From 08ba87f4d29c2ab600ee2f57725f6d9184f1d35d Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 12 Aug 2024 16:35:10 -0700 Subject: [PATCH] update for QA output files --- QA/tests/neb-fch3cl/neb-fch3cl.out | 281851 ++++++++++--------- QA/tests/neb-isobutene/neb-isobutene.out | 282617 +++++++++++++------- 2 files changed, 329939 insertions(+), 234529 deletions(-) diff --git a/QA/tests/neb-fch3cl/neb-fch3cl.out b/QA/tests/neb-fch3cl/neb-fch3cl.out index ad78428374..3d30aac65f 100644 --- a/QA/tests/neb-fch3cl/neb-fch3cl.out +++ b/QA/tests/neb-fch3cl/neb-fch3cl.out @@ -1,4 +1,10 @@ - argument 1 = /home/edo/park/nwchem.git/QA/tests/neb-fch3cl/neb-fch3cl.nw +[1723371837.971063] [t153:114037:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.070985] [t153:114037:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.930156] [t153:114037:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.930347] [t153:114037:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.032199] [t153:114037:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); + argument 1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/neb-fch3cl/neb-fch3cl.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -20,7 +26,7 @@ thresh 1.0e-6 end cosmo -do_cosmo_ks +#do_cosmo_ks do_gasphase .false. rsolv 0.5 lineq 1 @@ -76,6 +82,7 @@ string freeze1 .true. freezeN .true. nhist 5 + reset end task scf string ignore @@ -92,15 +99,15 @@ task scf neb ignore - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2018 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -125,21 +132,21 @@ task scf neb ignore Job information --------------- - hostname = lagrange - program = /home/edo/park/nwchem.git/bin/LINUX64/nwchem - date = Wed Sep 25 16:35:58 2019 + hostname = t153.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Sun Aug 11 03:24:01 2024 - compiled = Wed_Sep_25_15:45:06_2019 - source = /home/edo/park/nwchem.git - nwchem branch = Development - nwchem revision = nwchem_on_git-423-g68b3d96 - ga revision = 5.7.0 - use scalapack = F - input = /home/edo/park/nwchem.git/QA/tests/neb-fch3cl/neb-fch3cl.nw + compiled = Sun_Aug_11_01:20:04_2024 + source = /nwchem + nwchem branch = 7.2.1 + nwchem revision = v7.2.0-beta1-1135-g56a11b4944 + ga revision = v5.8.2-165-gb9c55c74 + use scalapack = T + input = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/neb-fch3cl/neb-fch3cl.nw prefix = neb-fch3cl. data base = ./neb-fch3cl.db status = startup - nproc = 3 + nproc = 140 time left = -1s @@ -147,10 +154,10 @@ task scf neb ignore Memory information ------------------ - heap = 13107200 doubles = 100.0 Mbytes - stack = 13107197 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 142647228 doubles = 1088.3 Mbytes + stack = 142647233 doubles = 1088.3 Mbytes + global = 81512704 doubles = 621.9 Mbytes (distinct from heap & stack) + total = 366807165 doubles = 2798.5 Mbytes verify = yes hardfail = no @@ -159,7 +166,7 @@ task scf neb ignore --------------------- 0 permanent = . - 0 scratch = . + 0 scratch = /big_scratch @@ -170,10 +177,9 @@ task scf neb ignore F-CH3-Cl- NEB calculations -------------------------- - warning:::::::::::::: from_nwchemrc - NWCHEM_BASIS_LIBRARY set to: - but file does not exist ! - using compiled in library + library name resolved from: environment + library file name is: + Summary of "ao basis" -> "" (cartesian) @@ -434,8 +440,7 @@ task scf neb ignore neb: NEW NEB CHAIN, INITIALIZING - Generating initial path by linear interpolation + number images = 5 - + neb_start (geometry) geometry --> - neb_end (endgeom) geometry + + neb_start (geometry) geometry --> neb_end (endgeom) geometry - Imposing neb_end (endgeom) geometry onto neb_start (geometry) geometry + initial rmsq = 5.794115 + imposed rmsq = 1.962364 @@ -451,9 +456,12 @@ neb: maximum number of steps (maxiter) = 5 neb: number of images in path (nbeads) = 5 neb: number of histories (nhist) = 10 neb: number of atoms = 6 +neb: system type = 0 neb: NEB spring constant in a.u. (kbeads) = 0.001000 neb: NEB algorithm (algorithm) = 3 (QN Fixed Point - Damped Verlet) neb: NEB movecs filename = neb-fch3cl.movecs +neb: First Replica = frozen +neb: Last Replica = frozen neb: Calculating Initial Path Energy @@ -543,33 +551,20 @@ neb: NEB movecs filename = neb-fch3cl.movecs Cl 3-21g 7 13 4s3p + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- @@ -582,19 +577,33 @@ neb: NEB movecs filename = neb-fch3cl.movecs 5 -2.04331657 1.35250720 0.04541360 1.300 6 0.46153251 -3.72476676 -0.00325575 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 20, 177 ) 177 - 2 ( 24, 361 ) 361 - 3 ( 10, 146 ) 146 - 4 ( 10, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 518 ) 518 - number of -cosmo- surface points = 106 - molecular surface = 91.618 angstrom**2 - molecular volume = 56.566 angstrom**3 - G(cav/disp) = 1.318 kcal/mol + 1 ( 17, 0 ) 0 + 2 ( 22, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 106.951 angstrom**2 + molecular volume = 65.825 angstrom**3 + G(cav/disp) = 1.395 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -630,7 +639,7 @@ neb: NEB movecs filename = neb-fch3cl.movecs - Forming initial guess at 0.1s + Forming initial guess at 1.8s Superposition of Atomic Density Guess @@ -650,7 +659,7 @@ neb: NEB movecs filename = neb-fch3cl.movecs LUMO = 0.448531 - Starting SCF solution at 0.2s + Starting SCF solution at 1.8s @@ -664,257 +673,243 @@ neb: NEB movecs filename = neb-fch3cl.movecs COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.757D+04 #integrals = 1.605D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6863783992 1.23D+00 3.23D-01 0.3 - 2 -595.7603092506 1.96D-01 8.11D-02 0.4 - 3 -595.7626695030 9.03D-03 2.72D-03 0.5 - 4 -595.7626702893 2.94D-04 1.40D-04 0.5 - 5 -595.7626699730 3.40D-05 1.57D-05 0.6 - 6 -595.7626700026 3.69D-06 1.37D-06 0.7 - 7 -595.7626700075 4.41D-07 1.82D-07 0.7 + 1 -595.6877990014 1.23D+00 3.23D-01 1.8 + 2 -595.7620948620 1.96D-01 8.06D-02 1.9 + 3 -595.7645040941 9.01D-03 2.62D-03 2.0 + 4 -595.7645111594 1.64D-04 1.04D-04 2.2 + 5 -595.7645111659 1.65D-05 1.06D-05 2.4 + 6 -595.7645111659 1.86D-06 1.13D-06 2.5 + 7 -595.7645111675 2.38D-07 1.20D-07 2.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7626700075 - (electrostatic) solvation energy = 595.7626700075 (******** kcal/mol) + sol phase energy = -595.7645111675 + (electrostatic) solvation energy = 595.7645111675 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.762670007457 - One-electron energy = -999.411384293413 - Two-electron energy = 317.096668417978 + Total SCF energy = -595.764511167506 + One-electron energy = -999.487017821954 + Two-electron energy = 317.097923033605 Nuclear repulsion energy = 80.043557269373 - COSMO energy = 6.508488598605 + COSMO energy = 6.581026351470 - Time for solution = 0.6s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -103.9712 - 2 -26.1129 - 3 -11.2257 - 4 -10.3602 - 5 -7.8231 - 6 -7.8231 - 7 -7.8230 - 8 -1.5410 - 9 -0.9456 - 10 -0.9307 - 11 -0.6631 - 12 -0.6629 - 13 -0.6261 - 14 -0.5100 - 15 -0.5095 - 16 -0.3612 - 17 -0.3611 - 18 -0.3585 - 19 0.2998 - 20 0.3582 - 21 0.3616 - 22 0.3630 - 23 0.7411 - 24 0.8643 - 25 0.8698 - 26 0.8719 - 27 0.9479 - 28 0.9517 + 1 -103.9766 + 2 -26.1117 + 3 -11.2243 + 4 -10.3656 + 5 -7.8285 + 6 -7.8285 + 7 -7.8285 + 8 -1.5396 + 9 -0.9489 + 10 -0.9315 + 11 -0.6615 + 12 -0.6614 + 13 -0.6250 + 14 -0.5083 + 15 -0.5083 + 16 -0.3667 + 17 -0.3666 + 18 -0.3640 + 19 0.3013 + 20 0.3590 + 21 0.3633 + 22 0.3636 + 23 0.7364 + 24 0.8608 + 25 0.8650 + 26 0.8672 + 27 0.9505 + 28 0.9525 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.456214D-01 - MO Center= 8.1D-02, -5.8D-01, 3.0D-03, r^2= 3.5D+00 + Vector 9 Occ=2.000000D+00 E=-9.489229D-01 + MO Center= 1.5D-01, -1.2D+00, 1.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.420839 6 Cl s 30 0.417532 6 Cl s - 6 0.368100 1 C s 26 -0.349180 6 Cl s - 15 -0.179986 2 F s + 34 0.488112 6 Cl s 30 0.482187 6 Cl s + 26 -0.403778 6 Cl s 6 0.272517 1 C s - Vector 10 Occ=2.000000D+00 E=-9.307033D-01 - MO Center= 2.7D-02, -1.1D-01, 5.0D-03, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-9.315477D-01 + MO Center= -4.8D-02, 5.0D-01, 8.0D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.438593 1 C s 34 -0.377030 6 Cl s - 30 -0.365027 6 Cl s 26 0.307464 6 Cl s - 15 -0.216624 2 F s 2 0.160953 1 C s - 1 -0.151774 1 C s + 6 0.503681 1 C s 34 -0.284726 6 Cl s + 30 -0.273928 6 Cl s 15 -0.247624 2 F s + 26 0.231141 6 Cl s 2 0.185185 1 C s + 1 -0.174592 1 C s - Vector 11 Occ=2.000000D+00 E=-6.631200D-01 - MO Center= -2.8D-01, 1.9D+00, -6.2D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.614737D-01 + MO Center= -2.9D-01, 2.0D+00, 5.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.361237 2 F px 12 0.336257 2 F px - 3 0.226130 1 C px 7 0.223500 1 C px - 18 -0.205099 2 F pz 14 -0.190733 2 F pz + 16 0.376329 2 F px 12 0.349940 2 F px + 3 0.233680 1 C px 7 0.229150 1 C px + 18 0.177625 2 F pz 14 0.165200 2 F pz - Vector 12 Occ=2.000000D+00 E=-6.628889D-01 - MO Center= -2.1D-01, 2.0D+00, 6.1D-02, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.614331D-01 + MO Center= -2.0D-01, 2.0D+00, -5.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.366551 2 F pz 14 0.340844 2 F pz - 5 0.228013 1 C pz 9 0.223681 1 C pz - 16 0.202430 2 F px 12 0.188300 2 F px + 18 0.380882 2 F pz 14 0.354290 2 F pz + 5 0.236927 1 C pz 9 0.232594 1 C pz + 16 -0.176392 2 F px 12 -0.164054 2 F px - Vector 13 Occ=2.000000D+00 E=-6.260892D-01 - MO Center= -2.7D-01, 2.1D+00, -2.1D-03, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-6.250370D-01 + MO Center= -2.7D-01, 2.1D+00, -2.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.485445 2 F py 13 0.410909 2 F py - 4 -0.272988 1 C py 15 0.154712 2 F s + 17 0.486158 2 F py 13 0.411548 2 F py + 4 -0.272647 1 C py 15 0.154910 2 F s - Vector 14 Occ=2.000000D+00 E=-5.100141D-01 - MO Center= -1.4D-01, 1.7D+00, -1.5D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-5.083335D-01 + MO Center= -5.7D-02, 1.7D+00, -6.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.367256 2 F pz 14 0.308787 2 F pz - 5 -0.253426 1 C pz 16 -0.242925 2 F px - 22 0.240906 4 H s 21 0.228145 4 H s - 12 -0.204047 2 F px 3 0.167116 1 C px + 18 0.431127 2 F pz 14 0.362362 2 F pz + 5 -0.298363 1 C pz 22 0.228638 4 H s + 21 0.218489 4 H s 20 -0.177274 3 H s + 19 -0.169268 3 H s 9 -0.157499 1 C pz - Vector 15 Occ=2.000000D+00 E=-5.095200D-01 - MO Center= -2.6D-01, 1.7D+00, 1.6D-01, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-5.082743D-01 + MO Center= -3.5D-01, 1.7D+00, 7.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.362167 2 F px 12 0.304217 2 F px - 3 -0.250741 1 C px 18 0.244352 2 F pz - 20 -0.215216 3 H s 14 0.205348 2 F pz - 19 -0.205945 3 H s 24 0.196354 5 H s - 23 0.189721 5 H s 5 -0.169397 1 C pz + 16 0.425636 2 F px 12 0.357708 2 F px + 3 -0.294925 1 C px 24 0.234465 5 H s + 23 0.223739 5 H s 20 -0.162236 3 H s + 7 -0.155683 1 C px 19 -0.154950 3 H s - Vector 16 Occ=2.000000D+00 E=-3.611676D-01 - MO Center= 2.4D-01, -2.0D+00, -1.5D-03, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.667299D-01 + MO Center= 2.4D-01, -2.0D+00, -1.6D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.573494 6 Cl pz 33 0.543335 6 Cl pz - 29 -0.260027 6 Cl pz + 37 0.580470 6 Cl pz 33 0.549846 6 Cl pz + 29 -0.263154 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.611422D-01 + Vector 17 Occ=2.000000D+00 E=-3.666282D-01 MO Center= 2.4D-01, -2.0D+00, -1.8D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.570945 6 Cl px 31 0.540962 6 Cl px - 27 -0.258889 6 Cl px + 35 0.579953 6 Cl px 31 0.549612 6 Cl px + 27 -0.263017 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.584931D-01 + Vector 18 Occ=2.000000D+00 E=-3.639533D-01 MO Center= 2.4D-01, -1.9D+00, -1.9D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575179 6 Cl py 32 0.552281 6 Cl py - 28 -0.263567 6 Cl py + 36 0.577396 6 Cl py 32 0.554519 6 Cl py + 28 -0.264621 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.997967D-01 - MO Center= -8.0D-02, 9.7D-01, 6.3D-03, r^2= 3.0D+00 + Vector 19 Occ=0.000000D+00 E= 3.012988D-01 + MO Center= -9.2D-02, 9.7D-01, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.906950 1 C s 22 -1.061141 4 H s - 20 -1.037350 3 H s 24 -1.027643 5 H s - 8 -0.882634 1 C py 15 0.258538 2 F s - 4 -0.205091 1 C py + 6 1.906025 1 C s 20 -1.047487 3 H s + 24 -1.042540 5 H s 22 -1.034612 4 H s + 8 -0.884904 1 C py 15 0.259250 2 F s + 4 -0.206039 1 C py - Vector 20 Occ=0.000000D+00 E= 3.582002D-01 - MO Center= 4.6D-02, 1.2D+00, -8.5D-02, r^2= 2.3D+00 + Vector 20 Occ=0.000000D+00 E= 3.589586D-01 + MO Center= -9.4D-03, 1.2D+00, 6.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.277161 1 C s 8 0.742770 1 C py - 22 -0.739997 4 H s 15 -0.654280 2 F s - 17 0.514216 2 F py 20 -0.482062 3 H s - 13 0.250303 2 F py 4 0.243479 1 C py - 30 0.232844 6 Cl s 7 0.217411 1 C px + 6 1.306014 1 C s 8 0.739816 1 C py + 15 -0.666175 2 F s 20 -0.625704 3 H s + 17 0.525318 2 F py 22 -0.472997 4 H s + 13 0.255350 2 F py 30 0.243762 6 Cl s + 4 0.242270 1 C py 32 0.164638 6 Cl py - Vector 21 Occ=0.000000D+00 E= 3.616084D-01 - MO Center= 3.9D-01, 9.5D-01, 1.2D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.632952D-01 + MO Center= -2.1D-01, 8.7D-01, 3.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.564216 3 H s 22 -1.429597 4 H s - 9 -1.399703 1 C pz 5 -0.318259 1 C pz - 18 0.168527 2 F pz + 20 1.574035 3 H s 24 -1.323314 5 H s + 7 -1.026696 1 C px 9 -0.940219 1 C pz + 22 -0.446786 4 H s 3 -0.235253 1 C px + 5 -0.214076 1 C pz 6 0.199933 1 C s - Vector 22 Occ=0.000000D+00 E= 3.630133D-01 - MO Center= -7.3D-01, 7.9D-01, 1.4D-02, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.635875D-01 + MO Center= -7.1D-02, 8.7D-01, -4.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.794785 5 H s 7 1.374534 1 C px - 22 -0.747264 4 H s 20 -0.717736 3 H s - 6 -0.331374 1 C s 3 0.314138 1 C px - 15 0.158129 2 F s 17 -0.151259 2 F py + 22 1.667321 4 H s 24 -1.188933 5 H s + 9 1.043035 1 C pz 7 -0.935756 1 C px + 20 -0.551147 3 H s 5 0.237196 1 C pz + 3 -0.213409 1 C px - Vector 23 Occ=0.000000D+00 E= 7.410816D-01 - MO Center= 2.2D-01, -1.7D+00, 1.3D-03, r^2= 3.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.363902D-01 + MO Center= 2.2D-01, -1.7D+00, 1.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751883 6 Cl s 34 -1.614849 6 Cl s - 26 -0.418467 6 Cl s 6 -0.403448 1 C s - 4 -0.272477 1 C py 8 0.166559 1 C py - 24 0.156932 5 H s + 30 1.754275 6 Cl s 34 -1.617688 6 Cl s + 26 -0.418866 6 Cl s 6 -0.409036 1 C s + 4 -0.267313 1 C py 24 0.159306 5 H s + 8 0.158489 1 C py - Vector 24 Occ=0.000000D+00 E= 8.643201D-01 - MO Center= 1.3D-01, -1.1D+00, -7.9D-03, r^2= 4.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.608332D-01 + MO Center= 1.3D-01, -1.1D+00, -1.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.025961 6 Cl py 36 -0.919365 6 Cl py - 4 -0.513411 1 C py 8 0.409432 1 C py - 6 -0.359001 1 C s 28 -0.300371 6 Cl py - 34 0.198460 6 Cl s 30 -0.197153 6 Cl s - 19 0.157784 3 H s + 32 1.027753 6 Cl py 36 -0.923287 6 Cl py + 4 -0.506829 1 C py 8 0.399106 1 C py + 6 -0.367895 1 C s 28 -0.300702 6 Cl py + 34 0.184268 6 Cl s 30 -0.182737 6 Cl s + 19 0.159435 3 H s 33 0.156883 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.698086D-01 - MO Center= 1.9D-01, -1.6D+00, 1.5D-03, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.649657D-01 + MO Center= 1.9D-01, -1.6D+00, 5.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.134196 6 Cl pz 37 -1.049647 6 Cl pz - 9 -0.493938 1 C pz 29 -0.329531 6 Cl pz - 31 0.288842 6 Cl px 35 -0.266924 6 Cl px - 19 0.215412 3 H s 21 -0.188418 4 H s - 5 0.159042 1 C pz + 33 1.143849 6 Cl pz 37 -1.059203 6 Cl pz + 9 -0.467517 1 C pz 29 -0.332281 6 Cl pz + 31 0.269590 6 Cl px 35 -0.249195 6 Cl px + 19 0.197690 3 H s 21 -0.185832 4 H s - Vector 26 Occ=0.000000D+00 E= 8.718609D-01 - MO Center= 2.3D-01, -1.6D+00, 5.6D-03, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.672496D-01 + MO Center= 2.3D-01, -1.7D+00, 4.0D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.141042 6 Cl px 35 -1.057434 6 Cl px - 7 -0.481808 1 C px 27 -0.331392 6 Cl px - 33 -0.294686 6 Cl pz 37 0.273154 6 Cl pz - 23 -0.245667 5 H s 24 -0.172705 5 H s - 21 0.154013 4 H s + 31 1.157902 6 Cl px 35 -1.073974 6 Cl px + 7 -0.449191 1 C px 27 -0.336208 6 Cl px + 33 -0.272504 6 Cl pz 37 0.252796 6 Cl pz + 23 -0.228516 5 H s 24 -0.169919 5 H s - Vector 27 Occ=0.000000D+00 E= 9.479319D-01 - MO Center= 1.8D-02, 9.8D-01, 5.3D-02, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.505297D-01 + MO Center= 6.3D-03, 1.0D+00, 7.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.354142 1 C px 3 -0.729124 1 C px - 23 0.520619 5 H s 31 0.383601 6 Cl px - 35 -0.378291 6 Cl px 21 -0.348168 4 H s - 9 -0.246025 1 C pz 19 -0.188111 3 H s - 8 0.183308 1 C py 16 -0.153097 2 F px + 7 1.343719 1 C px 3 -0.718903 1 C px + 23 0.521292 5 H s 21 -0.382210 4 H s + 9 -0.358154 1 C pz 31 0.342379 6 Cl px + 35 -0.339676 6 Cl px 5 0.190904 1 C pz + 8 0.184728 1 C py 16 -0.151777 2 F px - Vector 28 Occ=0.000000D+00 E= 9.517393D-01 - MO Center= -2.2D-01, 9.2D-01, -3.9D-02, r^2= 2.9D+00 + Vector 28 Occ=0.000000D+00 E= 9.524537D-01 + MO Center= -2.2D-01, 9.7D-01, -5.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.368222 1 C pz 5 -0.730804 1 C pz - 19 -0.503092 3 H s 21 0.408340 4 H s - 33 0.396840 6 Cl pz 37 -0.391826 6 Cl pz - 7 0.239956 1 C px 18 -0.154374 2 F pz + 9 1.354435 1 C pz 5 -0.721128 1 C pz + 19 -0.522395 3 H s 21 0.382556 4 H s + 33 0.364788 6 Cl pz 37 -0.361737 6 Cl pz + 7 0.351415 1 C px 3 -0.188704 1 C px + 20 -0.154312 3 H s 18 -0.152929 2 F pz center of mass @@ -932,12 +927,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.20 1.99 0.38 1.55 1.02 1.26 + 1 C 6 6.19 1.99 0.38 1.55 1.02 1.26 2 F 9 9.45 1.98 0.44 2.46 1.55 3.02 3 H 1 0.79 0.49 0.30 4 H 1 0.79 0.49 0.30 - 5 H 1 0.78 0.49 0.29 - 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.15 + 5 H 1 0.79 0.49 0.30 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.94 1.00 3.15 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -946,19 +941,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.294055 0.000000 -0.000000 - 1 0 1 0 2.564037 0.000000 0.000000 - 1 0 0 1 0.024462 0.000000 0.000000 + 1 1 0 0 -0.282287 0.000000 -0.000000 + 1 0 1 0 2.570101 0.000000 0.000000 + 1 0 0 1 0.018635 0.000000 0.000000 - 2 2 0 0 -20.488865 0.000000 13.372170 - 2 1 1 0 2.847067 0.000000 -61.907807 - 2 1 0 1 -0.001206 0.000000 0.030250 - 2 0 2 0 -42.152168 0.000000 496.699604 - 2 0 1 1 0.058835 0.000000 -0.096830 - 2 0 0 2 -20.125926 0.000000 5.556443 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.496047 0.000000 13.372170 + 2 1 1 0 2.860236 0.000000 -61.907807 + 2 1 0 1 -0.007007 0.000000 0.030250 + 2 0 2 0 -42.132511 0.000000 496.699604 + 2 0 1 1 0.049247 0.000000 -0.096830 + 2 0 0 2 -20.121747 0.000000 5.556443 NWChem Gradients Module ----------------------- @@ -975,50 +967,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.245602 2.299845 0.021575 0.049662 0.047683 -0.008170 - 2 F -0.659846 4.953599 -0.019170 -0.000266 0.000047 0.000189 - 3 H 0.811911 1.822791 1.691846 0.000112 0.000054 -0.000197 - 4 H 0.797577 1.764276 -1.638828 -0.049093 -0.050625 0.008009 - 5 H -2.043317 1.352507 0.045414 0.000107 0.000146 0.000172 - 6 Cl 0.461533 -3.724767 -0.003256 -0.000522 0.002695 -0.000003 + 1 C -0.245602 2.299845 0.021575 0.000577 -0.003098 -0.000340 + 2 F -0.659846 4.953599 -0.019170 -0.000137 0.000030 0.000123 + 3 H 0.811911 1.822791 1.691846 -0.000099 0.000150 0.000034 + 4 H 0.797577 1.764276 -1.638828 -0.000125 -0.000171 0.000196 + 5 H -2.043317 1.352507 0.045414 0.000251 -0.000153 0.000048 + 6 Cl 0.461533 -3.724767 -0.003256 -0.000467 0.003241 -0.000061 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.35 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.35 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 1 - neb: final energy -595.76267000745702 + neb: final energy -595.76451116750650 neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- @@ -1031,19 +1010,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -2.15110399 1.13295066 -0.18283104 1.300 6 0.56821798 -3.29391590 0.26562898 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 19, 180 ) 180 - 2 ( 24, 397 ) 397 - 3 ( 8, 99 ) 99 - 4 ( 9, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 498 ) 498 - number of -cosmo- surface points = 102 - molecular surface = 90.735 angstrom**2 - molecular volume = 56.119 angstrom**3 - G(cav/disp) = 1.314 kcal/mol + 1 ( 19, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 107.833 angstrom**2 + molecular volume = 66.632 angstrom**3 + G(cav/disp) = 1.399 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -1079,7 +1072,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 1.3s + Forming initial guess at 2.8s Loading old vectors from job with title : @@ -1087,7 +1080,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 1.3s + Starting SCF solution at 2.8s @@ -1100,267 +1093,250 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.689D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6253626637 9.40D-01 3.30D-01 1.3 - 2 -595.6792559438 2.69D-01 9.87D-02 1.4 - 3 -595.6876943926 2.03D-02 1.05D-02 1.4 - 4 -595.6877320596 1.19D-03 7.21D-04 1.5 - 5 -595.6877318056 1.74D-04 8.84D-05 1.6 - 6 -595.6877315026 2.75D-05 1.21D-05 1.7 - 7 -595.6877315422 2.63D-06 1.20D-06 1.7 - 8 -595.6877314812 3.43D-07 1.38D-07 1.8 + 1 -595.6260712542 9.39D-01 3.33D-01 2.8 + 2 -595.6799375536 2.69D-01 9.84D-02 2.9 + 3 -595.6884044333 2.04D-02 1.07D-02 3.0 + 4 -595.6884465925 1.27D-03 7.78D-04 3.2 + 5 -595.6884469265 1.94D-04 1.02D-04 3.4 + 6 -595.6884469341 3.25D-05 1.58D-05 3.6 + 7 -595.6884469318 5.52D-06 2.55D-06 3.8 + 8 -595.6884469334 9.51D-07 4.44D-07 3.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6877314812 - (electrostatic) solvation energy = 595.6877314812 (******** kcal/mol) + sol phase energy = -595.6884469334 + (electrostatic) solvation energy = 595.6884469334 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.687731481169 - One-electron energy = -999.734576901257 - Two-electron energy = 317.583596805741 + Total SCF energy = -595.688446933399 + One-electron energy = -999.808120040691 + Two-electron energy = 317.584988878070 Nuclear repulsion energy = 79.959634419108 - COSMO energy = 6.503614195239 + COSMO energy = 6.575049810114 - Time for solution = 0.6s + Time for solution = 1.1s Final eigenvalues ----------------- 1 - 1 -103.9779 - 2 -26.0331 - 3 -11.2310 - 4 -10.3668 - 5 -7.8297 - 6 -7.8295 - 7 -7.8295 - 8 -1.4222 - 9 -0.9676 - 10 -0.9351 - 11 -0.6552 - 12 -0.6087 - 13 -0.5120 - 14 -0.5041 - 15 -0.4862 - 16 -0.3671 - 17 -0.3667 - 18 -0.3613 - 19 0.2022 - 20 0.3122 - 21 0.3581 - 22 0.3874 - 23 0.7377 - 24 0.8474 - 25 0.8594 - 26 0.8982 - 27 0.9267 - 28 0.9436 + 1 -103.9810 + 2 -26.0340 + 3 -11.2318 + 4 -10.3699 + 5 -7.8328 + 6 -7.8326 + 7 -7.8326 + 8 -1.4229 + 9 -0.9694 + 10 -0.9374 + 11 -0.6561 + 12 -0.6095 + 13 -0.5129 + 14 -0.5048 + 15 -0.4872 + 16 -0.3702 + 17 -0.3699 + 18 -0.3643 + 19 0.2012 + 20 0.3115 + 21 0.3574 + 22 0.3865 + 23 0.7349 + 24 0.8451 + 25 0.8567 + 26 0.8954 + 27 0.9252 + 28 0.9426 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.422233D+00 + Vector 8 Occ=2.000000D+00 E=-1.422932D+00 MO Center= -1.6D-01, 2.7D+00, 3.3D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.796070 2 F s 10 -0.249653 2 F s - 11 0.237916 2 F s + 15 0.796075 2 F s 10 -0.249659 2 F s + 11 0.237944 2 F s - Vector 9 Occ=2.000000D+00 E=-9.675811D-01 - MO Center= 2.5D-02, 4.4D-02, 3.4D-02, r^2= 2.7D+00 + Vector 9 Occ=2.000000D+00 E=-9.694210D-01 + MO Center= 3.9D-02, -4.5D-02, 4.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.461693 1 C s 30 0.328988 6 Cl s - 34 0.318231 6 Cl s 26 -0.272136 6 Cl s - 2 0.180328 1 C s 1 -0.165660 1 C s - 15 -0.150766 2 F s + 6 0.449259 1 C s 30 0.343661 6 Cl s + 34 0.333877 6 Cl s 26 -0.284629 6 Cl s + 2 0.175543 1 C s 1 -0.161268 1 C s - Vector 10 Occ=2.000000D+00 E=-9.351002D-01 - MO Center= 1.6D-01, -7.6D-01, 9.1D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.374056D-01 + MO Center= 1.4D-01, -6.7D-01, 8.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.467315 6 Cl s 30 0.446545 6 Cl s - 26 -0.377444 6 Cl s 6 -0.360704 1 C s + 34 0.456379 6 Cl s 30 0.435275 6 Cl s + 6 -0.376268 1 C s 26 -0.368108 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.552018D-01 + Vector 11 Occ=2.000000D+00 E=-6.560941D-01 MO Center= -1.3D-01, 1.2D+00, 2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.328742 1 C pz 19 0.236207 3 H s - 9 0.227474 1 C pz 3 0.186288 1 C px + 5 0.328577 1 C pz 19 0.236321 3 H s + 9 0.226986 1 C pz 3 0.186523 1 C px - Vector 12 Occ=2.000000D+00 E=-6.087426D-01 + Vector 12 Occ=2.000000D+00 E=-6.094519D-01 MO Center= -2.3D-01, 1.1D+00, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.317387 1 C px 7 0.264635 1 C px - 21 0.208849 4 H s 23 -0.205301 5 H s - 5 -0.190282 1 C pz 16 0.173577 2 F px - 12 0.159679 2 F px 9 -0.158428 1 C pz + 3 0.317311 1 C px 7 0.264087 1 C px + 21 0.209038 4 H s 23 -0.205417 5 H s + 5 -0.190764 1 C pz 16 0.173037 2 F px + 9 -0.158551 1 C pz 12 0.159268 2 F px - Vector 13 Occ=2.000000D+00 E=-5.120216D-01 - MO Center= -1.5D-01, 2.5D+00, 2.9D-01, r^2= 1.0D+00 + Vector 13 Occ=2.000000D+00 E=-5.128555D-01 + MO Center= -1.5D-01, 2.5D+00, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.482951 2 F pz 14 0.412719 2 F pz - 16 0.260008 2 F px 12 0.222607 2 F px - 17 0.154325 2 F py 8 -0.150934 1 C py + 18 0.482124 2 F pz 14 0.412019 2 F pz + 16 0.261227 2 F px 12 0.223658 2 F px + 17 0.154214 2 F py 8 -0.151037 1 C py - Vector 14 Occ=2.000000D+00 E=-5.040963D-01 + Vector 14 Occ=2.000000D+00 E=-5.047513D-01 MO Center= -1.8D-01, 2.4D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.498254 2 F px 12 0.425729 2 F px - 18 -0.290516 2 F pz 14 -0.248185 2 F pz + 16 0.498037 2 F px 12 0.425700 2 F px + 18 -0.291337 2 F pz 14 -0.248992 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.862445D-01 - MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-4.871536D-01 + MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.472512 2 F py 13 0.395080 2 F py - 8 -0.168404 1 C py 18 -0.165667 2 F pz - 16 -0.164449 2 F px 5 0.157928 1 C pz + 17 0.472142 2 F py 13 0.394834 2 F py + 8 -0.168656 1 C py 18 -0.166495 2 F pz + 16 -0.163409 2 F px 5 0.157734 1 C pz - Vector 16 Occ=2.000000D+00 E=-3.670538D-01 + Vector 16 Occ=2.000000D+00 E=-3.701768D-01 MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.549895 6 Cl pz 33 0.523467 6 Cl pz - 29 -0.250254 6 Cl pz 35 0.187250 6 Cl px - 31 0.178269 6 Cl px + 37 0.580824 6 Cl pz 33 0.552981 6 Cl pz + 29 -0.264356 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.667097D-01 + Vector 17 Occ=2.000000D+00 E=-3.699495D-01 MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.546260 6 Cl px 31 0.520510 6 Cl px - 27 -0.248778 6 Cl px 37 -0.186980 6 Cl pz - 33 -0.178111 6 Cl pz + 35 0.577419 6 Cl px 31 0.550057 6 Cl px + 27 -0.262918 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.613333D-01 - MO Center= 2.8D-01, -1.5D+00, 1.5D-01, r^2= 2.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.643329D-01 + MO Center= 2.8D-01, -1.5D+00, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.570739 6 Cl py 32 0.541056 6 Cl py - 28 -0.258618 6 Cl py + 36 0.570510 6 Cl py 32 0.540922 6 Cl py + 28 -0.258536 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.021800D-01 + Vector 19 Occ=0.000000D+00 E= 2.012040D-01 MO Center= -1.8D-01, 1.4D+00, -4.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.682419 1 C py 4 0.403104 1 C py - 17 0.404073 2 F py 15 -0.317462 2 F s - 13 0.255556 2 F py 20 0.226931 3 H s - 7 -0.200891 1 C px 9 -0.188604 1 C pz + 8 0.682689 1 C py 4 0.402776 1 C py + 17 0.404276 2 F py 15 -0.317456 2 F s + 13 0.255701 2 F py 20 0.227553 3 H s + 7 -0.200172 1 C px 9 -0.189102 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.121674D-01 - MO Center= -2.8D-01, 7.1D-01, -4.1D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.114627D-01 + MO Center= -2.9D-01, 7.1D-01, -4.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.260027 1 C s 22 -1.310892 4 H s - 24 -1.279846 5 H s 20 -0.717496 3 H s - 8 -0.443976 1 C py 9 -0.286156 1 C pz - 1 -0.155442 1 C s + 6 2.261834 1 C s 22 -1.303296 4 H s + 24 -1.284552 5 H s 20 -0.722038 3 H s + 8 -0.443715 1 C py 9 -0.280515 1 C pz + 1 -0.155548 1 C s - Vector 21 Occ=0.000000D+00 E= 3.580715D-01 - MO Center= -3.8D-01, 7.1D-01, -5.1D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.574090D-01 + MO Center= -3.8D-01, 7.1D-01, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.528823 5 H s 22 1.510696 4 H s - 7 -1.197710 1 C px 9 0.717788 1 C pz - 3 -0.267059 1 C px 8 -0.167499 1 C py - 5 0.158840 1 C pz + 24 -1.525133 5 H s 22 1.513993 4 H s + 7 -1.199197 1 C px 9 0.714673 1 C pz + 3 -0.267527 1 C px 8 -0.166357 1 C py + 5 0.158836 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.874063D-01 + Vector 22 Occ=0.000000D+00 E= 3.865062D-01 MO Center= 3.0D-01, 1.0D+00, 7.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.476450 3 H s 9 -1.397359 1 C pz - 6 -0.954563 1 C s 7 -0.797733 1 C px - 24 -0.665099 5 H s 22 -0.618795 4 H s - 8 -0.338840 1 C py 5 -0.213148 1 C pz + 20 2.474565 3 H s 9 -1.398894 1 C pz + 6 -0.949958 1 C s 7 -0.794387 1 C px + 24 -0.663421 5 H s 22 -0.625078 4 H s + 8 -0.339024 1 C py 5 -0.214151 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.376520D-01 + Vector 23 Occ=0.000000D+00 E= 7.348982D-01 MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751809 6 Cl s 34 -1.603673 6 Cl s - 26 -0.420760 6 Cl s 6 -0.368917 1 C s - 4 -0.227402 1 C py 36 0.194384 6 Cl py - 32 -0.192946 6 Cl py 20 0.157444 3 H s + 30 1.752830 6 Cl s 34 -1.604905 6 Cl s + 26 -0.420931 6 Cl s 6 -0.371808 1 C s + 4 -0.227531 1 C py 36 0.190025 6 Cl py + 32 -0.188167 6 Cl py 20 0.159470 3 H s - Vector 24 Occ=0.000000D+00 E= 8.473540D-01 - MO Center= 5.6D-02, -7.0D-01, -4.3D-02, r^2= 3.6D+00 + Vector 24 Occ=0.000000D+00 E= 8.451440D-01 + MO Center= 6.3D-02, -7.4D-01, -3.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.971516 1 C pz 33 -0.877402 6 Cl pz - 37 0.792182 6 Cl pz 7 0.474108 1 C px - 20 -0.419958 3 H s 19 -0.384515 3 H s - 31 -0.363257 6 Cl px 5 -0.351080 1 C pz - 35 0.328564 6 Cl px 29 0.256499 6 Cl pz + 9 0.958530 1 C pz 33 -0.891175 6 Cl pz + 37 0.805591 6 Cl pz 7 0.460242 1 C px + 20 -0.417761 3 H s 19 -0.378545 3 H s + 31 -0.357422 6 Cl px 5 -0.343896 1 C pz + 35 0.323633 6 Cl px 29 0.260445 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.594347D-01 + Vector 25 Occ=0.000000D+00 E= 8.566609D-01 MO Center= 2.3D-01, -1.1D+00, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.978867 6 Cl px 35 -0.895716 6 Cl px - 7 -0.647831 1 C px 33 -0.470759 6 Cl pz - 37 0.430838 6 Cl pz 23 -0.284119 5 H s - 27 -0.285155 6 Cl px 21 0.262036 4 H s - 9 0.254550 1 C pz 3 0.252326 1 C px + 31 0.989679 6 Cl px 35 -0.906200 6 Cl px + 7 -0.638885 1 C px 33 -0.464387 6 Cl pz + 37 0.425326 6 Cl pz 27 -0.288260 6 Cl px + 23 -0.279963 5 H s 21 0.254852 4 H s + 3 0.245875 1 C px 9 0.239129 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.981708D-01 + Vector 26 Occ=0.000000D+00 E= 8.954180D-01 MO Center= 2.2D-01, -1.2D+00, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.031633 6 Cl py 36 -0.930170 6 Cl py - 6 -0.355981 1 C s 4 -0.346396 1 C py - 31 -0.323526 6 Cl px 33 -0.302906 6 Cl pz - 28 -0.300627 6 Cl py 35 0.300198 6 Cl px - 37 0.285377 6 Cl pz 8 0.194267 1 C py + 32 1.036313 6 Cl py 36 -0.935559 6 Cl py + 6 -0.356114 1 C s 4 -0.344440 1 C py + 31 -0.319636 6 Cl px 28 -0.301910 6 Cl py + 33 -0.298898 6 Cl pz 35 0.296650 6 Cl px + 37 0.281582 6 Cl pz 8 0.192108 1 C py - Vector 27 Occ=0.000000D+00 E= 9.267023D-01 - MO Center= -4.4D-02, -4.5D-02, -1.3D-01, r^2= 4.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.252408D-01 + MO Center= -5.2D-02, -6.2D-03, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.067889 1 C pz 7 0.680393 1 C px - 33 0.597447 6 Cl pz 37 -0.593943 6 Cl pz - 5 -0.501217 1 C pz 32 0.391493 6 Cl py - 36 -0.381748 6 Cl py 19 -0.374983 3 H s - 3 -0.335485 1 C px 31 0.331365 6 Cl px + 9 1.083201 1 C pz 7 0.686903 1 C px + 33 0.588558 6 Cl pz 37 -0.586056 6 Cl pz + 5 -0.507108 1 C pz 19 -0.382158 3 H s + 32 0.381203 6 Cl py 36 -0.372890 6 Cl py + 3 -0.338118 1 C px 31 0.325606 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.435827D-01 - MO Center= -3.5D-02, 5.0D-01, 5.9D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.426483D-01 + MO Center= -3.8D-02, 5.3D-01, 5.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.039435 1 C px 9 -0.685479 1 C pz - 3 -0.574920 1 C px 35 -0.497272 6 Cl px - 31 0.488410 6 Cl px 21 -0.445186 4 H s - 23 0.416613 5 H s 5 0.373900 1 C pz - 37 0.334054 6 Cl pz 33 -0.329359 6 Cl pz + 7 1.047729 1 C px 9 -0.687976 1 C pz + 3 -0.578019 1 C px 35 -0.487313 6 Cl px + 31 0.477447 6 Cl px 21 -0.448458 4 H s + 23 0.420433 5 H s 5 0.374781 1 C pz + 37 0.326123 6 Cl pz 33 -0.320812 6 Cl pz center of mass @@ -1378,12 +1354,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.31 1.99 0.41 1.50 1.08 1.34 + 1 C 6 6.31 1.99 0.41 1.50 1.08 1.33 2 F 9 9.50 1.98 0.44 2.43 1.55 3.09 3 H 1 0.72 0.55 0.17 4 H 1 0.75 0.48 0.27 - 5 H 1 0.75 0.48 0.26 - 6 Cl 17 17.96 2.00 1.96 5.91 1.05 2.94 0.99 3.12 + 5 H 1 0.75 0.48 0.27 + 6 Cl 17 17.96 2.00 1.96 5.91 1.04 2.94 0.99 3.12 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -1392,19 +1368,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.542790 0.000000 4.284467 - 1 0 1 0 1.433220 0.000000 6.700930 - 1 0 0 1 -0.682594 0.000000 8.751348 + 1 1 0 0 -0.542710 0.000000 4.284467 + 1 0 1 0 1.437142 0.000000 6.700930 + 1 0 0 1 -0.683133 0.000000 8.751348 - 2 2 0 0 -20.135155 0.000000 12.353992 - 2 1 1 0 2.621574 0.000000 -49.421199 - 2 1 0 1 -0.040438 0.000000 1.009844 - 2 0 2 0 -43.112915 0.000000 453.608842 - 2 0 1 1 -0.747538 0.000000 13.188553 - 2 0 0 2 -20.021732 0.000000 10.599492 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.135945 0.000000 12.353992 + 2 1 1 0 2.617483 0.000000 -49.421199 + 2 1 0 1 -0.041226 0.000000 1.009844 + 2 0 2 0 -43.084012 0.000000 453.608842 + 2 0 1 1 -0.746745 0.000000 13.188553 + 2 0 0 2 -20.020744 0.000000 10.599492 NWChem Gradients Module ----------------------- @@ -1421,50 +1394,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.307073 1.944714 -0.164114 0.047255 -0.065195 0.067812 - 2 F -0.299239 5.151470 0.653034 0.016980 0.050614 0.041307 - 3 H 0.599558 1.996553 1.383807 -0.067988 0.037098 -0.107181 - 4 H 0.711896 1.536479 -1.857944 -0.003506 -0.016353 0.002284 - 5 H -2.151104 1.132951 -0.182831 0.008293 -0.014111 -0.004390 - 6 Cl 0.568218 -3.293916 0.265629 -0.001034 0.007947 0.000168 + 1 C -0.307073 1.944714 -0.164114 0.048225 -0.065572 0.067667 + 2 F -0.299239 5.151470 0.653034 0.016443 0.050226 0.041358 + 3 H 0.599558 1.996553 1.383807 -0.067952 0.037127 -0.107196 + 4 H 0.711896 1.536479 -1.857944 -0.003557 -0.016292 0.002283 + 5 H -2.151104 1.132951 -0.182831 0.007934 -0.014294 -0.004382 + 6 Cl 0.568218 -3.293916 0.265629 -0.001092 0.008806 0.000269 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.68773148116929 + neb: final energy -595.68844693339940 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- @@ -1477,19 +1437,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -2.25889141 0.91339412 -0.41107569 1.300 6 0.67490345 -2.86306503 0.53451371 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 21, 191 ) 191 - 2 ( 26, 438 ) 438 - 3 ( 8, 45 ) 45 - 4 ( 11, 146 ) 146 - 5 ( 14, 141 ) 141 - 6 ( 28, 480 ) 480 + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 number of -cosmo- surface points = 108 - molecular surface = 91.068 angstrom**2 - molecular volume = 56.427 angstrom**3 - G(cav/disp) = 1.315 kcal/mol + molecular surface = 108.696 angstrom**2 + molecular volume = 67.428 angstrom**3 + G(cav/disp) = 1.403 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -1525,7 +1499,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 2.3s + Forming initial guess at 4.1s Loading old vectors from job with title : @@ -1533,7 +1507,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 2.3s + Starting SCF solution at 4.1s @@ -1547,270 +1521,258 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.898D+04 #integrals = 1.759D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.5375276974 8.07D-01 2.31D-01 2.4 - 2 -595.5988363553 3.23D-01 1.11D-01 2.5 - 3 -595.6046862850 1.59D-01 6.18D-02 2.5 - 4 -595.6063558975 6.56D-03 3.77D-03 2.6 - 5 -595.6063655074 6.90D-04 5.17D-04 2.7 - 6 -595.6063656330 1.25D-04 8.64D-05 2.8 - 7 -595.6063656426 2.15D-05 1.38D-05 2.8 - 8 -595.6063655791 3.26D-06 1.75D-06 2.9 - 9 -595.6063655634 3.12D-07 1.21D-07 3.0 + 1 -595.5380356243 8.07D-01 2.31D-01 4.2 + 2 -595.5992470366 3.23D-01 1.12D-01 4.3 + 3 -595.6051863551 1.59D-01 6.20D-02 4.3 + 4 -595.6068854828 6.67D-03 3.88D-03 4.5 + 5 -595.6068969213 7.27D-04 5.41D-04 4.6 + 6 -595.6068970875 1.32D-04 9.24D-05 4.9 + 7 -595.6068970998 2.42D-05 1.65D-05 5.1 + 8 -595.6068971054 4.43D-06 2.97D-06 5.3 + 9 -595.6068970955 8.01D-07 5.55D-07 5.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6063655634 - (electrostatic) solvation energy = 595.6063655634 (******** kcal/mol) + sol phase energy = -595.6068970955 + (electrostatic) solvation energy = 595.6068970955 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.606365563411 - One-electron energy = -1000.664263024095 - Two-electron energy = 318.292224673125 + Total SCF energy = -595.606897095457 + One-electron energy = -1000.717002296253 + Two-electron energy = 318.294573574240 Nuclear repulsion energy = 80.308674154549 - COSMO energy = 6.456998633010 + COSMO energy = 6.506857472008 - Time for solution = 0.7s + Time for solution = 1.3s Final eigenvalues ----------------- 1 - 1 -104.0094 - 2 -25.8866 - 3 -11.2496 - 4 -10.3986 - 5 -7.8617 - 6 -7.8607 - 7 -7.8607 - 8 -1.3003 - 9 -1.0076 - 10 -0.9457 - 11 -0.6796 - 12 -0.6203 - 13 -0.4199 - 14 -0.4052 - 15 -0.4011 - 16 -0.3896 - 17 -0.3890 - 18 -0.3543 - 19 0.1078 - 20 0.3037 - 21 0.3444 - 22 0.4401 - 23 0.7365 - 24 0.8198 - 25 0.8353 - 26 0.9161 - 27 0.9292 - 28 0.9324 + 1 -104.0112 + 2 -25.8874 + 3 -11.2505 + 4 -10.4004 + 5 -7.8635 + 6 -7.8625 + 7 -7.8625 + 8 -1.3011 + 9 -1.0090 + 10 -0.9471 + 11 -0.6805 + 12 -0.6211 + 13 -0.4212 + 14 -0.4061 + 15 -0.4019 + 16 -0.3914 + 17 -0.3911 + 18 -0.3555 + 19 0.1072 + 20 0.3031 + 21 0.3439 + 22 0.4390 + 23 0.7348 + 24 0.8182 + 25 0.8336 + 26 0.9146 + 27 0.9284 + 28 0.9311 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.300304D+00 + Vector 8 Occ=2.000000D+00 E=-1.301070D+00 MO Center= 3.1D-02, 2.8D+00, 6.9D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.816506 2 F s 10 -0.251607 2 F s - 11 0.232197 2 F s + 15 0.816555 2 F s 10 -0.251616 2 F s + 11 0.232192 2 F s - Vector 9 Occ=2.000000D+00 E=-1.007584D+00 - MO Center= 7.1D-02, -2.4D-01, 5.0D-02, r^2= 2.2D+00 + Vector 9 Occ=2.000000D+00 E=-1.008996D+00 + MO Center= 7.4D-02, -2.6D-01, 5.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.432888 1 C s 30 0.383507 6 Cl s - 34 0.347227 6 Cl s 26 -0.312162 6 Cl s - 2 0.169997 1 C s 1 -0.154787 1 C s + 6 0.428978 1 C s 30 0.386944 6 Cl s + 34 0.351121 6 Cl s 26 -0.315147 6 Cl s + 2 0.168518 1 C s 1 -0.153434 1 C s - Vector 10 Occ=2.000000D+00 E=-9.457436D-01 - MO Center= 1.2D-01, -4.0D-01, 9.8D-02, r^2= 2.6D+00 + Vector 10 Occ=2.000000D+00 E=-9.470818D-01 + MO Center= 1.1D-01, -3.8D-01, 9.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.437043 6 Cl s 6 0.422050 1 C s - 30 -0.410790 6 Cl s 26 0.346977 6 Cl s - 2 0.171133 1 C s 1 -0.150824 1 C s + 34 -0.434184 6 Cl s 6 0.426005 1 C s + 30 -0.407343 6 Cl s 26 0.344236 6 Cl s + 2 0.172658 1 C s 1 -0.152208 1 C s - Vector 11 Occ=2.000000D+00 E=-6.795512D-01 - MO Center= -1.6D-01, 9.2D-01, -9.1D-02, r^2= 1.2D+00 + Vector 11 Occ=2.000000D+00 E=-6.804998D-01 + MO Center= -1.6D-01, 9.2D-01, -9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.355887 1 C pz 19 0.258340 3 H s - 9 0.245877 1 C pz 3 0.194400 1 C px + 5 0.355600 1 C pz 19 0.258393 3 H s + 9 0.245999 1 C pz 3 0.194846 1 C px - Vector 12 Occ=2.000000D+00 E=-6.203485D-01 + Vector 12 Occ=2.000000D+00 E=-6.211464D-01 MO Center= -2.8D-01, 7.2D-01, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.352065 1 C px 7 0.258611 1 C px - 21 0.233326 4 H s 23 -0.228818 5 H s - 5 -0.210572 1 C pz 22 0.165705 4 H s - 24 -0.161752 5 H s 9 -0.154669 1 C pz + 3 0.351858 1 C px 7 0.257673 1 C px + 21 0.233710 4 H s 23 -0.228697 5 H s + 5 -0.211136 1 C pz 22 0.165395 4 H s + 24 -0.162349 5 H s 9 -0.155445 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.199131D-01 - MO Center= 1.7D-01, 1.6D-01, 3.3D-01, r^2= 4.9D+00 + Vector 13 Occ=2.000000D+00 E=-4.211699D-01 + MO Center= 1.8D-01, 1.2D-01, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.402722 6 Cl py 36 0.381055 6 Cl py - 17 0.238009 2 F py 18 0.212793 2 F pz - 8 -0.198879 1 C py 13 0.196331 2 F py - 28 -0.191585 6 Cl py 14 0.174221 2 F pz + 32 0.405641 6 Cl py 36 0.384502 6 Cl py + 17 0.237175 2 F py 18 0.206583 2 F pz + 8 -0.196753 1 C py 13 0.195721 2 F py + 28 -0.192984 6 Cl py 14 0.169301 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.051892D-01 - MO Center= 3.5D-02, 2.7D+00, 6.9D-01, r^2= 7.7D-01 + Vector 14 Occ=2.000000D+00 E=-4.061053D-01 + MO Center= 3.6D-02, 2.7D+00, 6.9D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.538803 2 F px 12 0.438593 2 F px - 18 -0.315938 2 F pz 14 -0.257152 2 F pz + 16 0.542374 2 F px 12 0.441359 2 F px + 18 -0.309654 2 F pz 14 -0.252076 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.010868D-01 - MO Center= 5.6D-02, 2.5D+00, 6.6D-01, r^2= 1.9D+00 + Vector 15 Occ=2.000000D+00 E=-4.019306D-01 + MO Center= 5.9D-02, 2.4D+00, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.414610 2 F pz 14 0.337852 2 F pz - 17 -0.317668 2 F py 16 0.289690 2 F px - 13 -0.265133 2 F py 20 0.251407 3 H s - 12 0.237017 2 F px 6 -0.224643 1 C s + 18 0.417723 2 F pz 14 0.340470 2 F pz + 17 -0.316239 2 F py 16 0.280336 2 F px + 13 -0.263807 2 F py 20 0.250422 3 H s + 12 0.229364 2 F px 6 -0.224384 1 C s - Vector 16 Occ=2.000000D+00 E=-3.896076D-01 - MO Center= 3.4D-01, -1.3D+00, 3.1D-01, r^2= 2.2D+00 + Vector 16 Occ=2.000000D+00 E=-3.914194D-01 + MO Center= 3.3D-01, -1.2D+00, 3.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.486478 6 Cl pz 33 0.481952 6 Cl pz - 35 0.257180 6 Cl px 31 0.254254 6 Cl px - 29 -0.228399 6 Cl pz + 37 0.516891 6 Cl pz 33 0.511863 6 Cl pz + 29 -0.242584 6 Cl pz 35 0.183808 6 Cl px + 31 0.181268 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.890430D-01 - MO Center= 3.5D-01, -1.4D+00, 2.8D-01, r^2= 1.5D+00 + Vector 17 Occ=2.000000D+00 E=-3.910751D-01 + MO Center= 3.5D-01, -1.4D+00, 2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.493500 6 Cl px 31 0.490300 6 Cl px - 37 -0.269324 6 Cl pz 33 -0.267522 6 Cl pz - 27 -0.232172 6 Cl px + 35 0.524362 6 Cl px 31 0.520349 6 Cl px + 27 -0.246465 6 Cl px 37 -0.197947 6 Cl pz + 33 -0.196557 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.542761D-01 - MO Center= 1.5D-01, 1.2D+00, 5.3D-01, r^2= 5.2D+00 + Vector 18 Occ=2.000000D+00 E=-3.554703D-01 + MO Center= 1.5D-01, 1.2D+00, 5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.436767 2 F py 36 -0.378495 6 Cl py - 13 0.351323 2 F py 32 -0.336493 6 Cl py - 18 0.230830 2 F pz 14 0.182106 2 F pz - 28 0.161372 6 Cl py + 17 0.438612 2 F py 36 -0.375726 6 Cl py + 13 0.352845 2 F py 32 -0.333779 6 Cl py + 18 0.232672 2 F pz 14 0.183742 2 F pz + 28 0.160052 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.077929D-01 + Vector 19 Occ=0.000000D+00 E= 1.072094D-01 MO Center= -1.5D-01, 8.2D-01, -1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.678354 1 C py 4 0.421747 1 C py - 36 0.295727 6 Cl py 32 0.193752 6 Cl py - 17 0.184195 2 F py 7 -0.178555 1 C px - 9 -0.154490 1 C pz + 8 0.678524 1 C py 4 0.422098 1 C py + 36 0.294783 6 Cl py 32 0.193522 6 Cl py + 17 0.184116 2 F py 7 -0.178925 1 C px + 9 -0.153281 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.036611D-01 - MO Center= -4.1D-01, 5.6D-01, -6.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.031118D-01 + MO Center= -4.2D-01, 5.6D-01, -6.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.093318 1 C s 22 -1.394784 4 H s - 24 -1.359284 5 H s 9 -0.538380 1 C pz - 8 -0.350505 1 C py 20 -0.275134 3 H s - 7 -0.242064 1 C px + 6 2.094495 1 C s 22 -1.387840 4 H s + 24 -1.364723 5 H s 9 -0.534240 1 C pz + 8 -0.349977 1 C py 20 -0.277750 3 H s + 7 -0.245829 1 C px - Vector 21 Occ=0.000000D+00 E= 3.443807D-01 + Vector 21 Occ=0.000000D+00 E= 3.438617D-01 MO Center= -4.4D-01, 5.9D-01, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.539314 5 H s 22 1.503241 4 H s - 7 -1.210153 1 C px 9 0.699970 1 C pz - 3 -0.264751 1 C px 8 -0.166634 1 C py - 5 0.153195 1 C pz + 24 -1.533098 5 H s 22 1.508827 4 H s + 7 -1.208349 1 C px 9 0.702371 1 C pz + 3 -0.264838 1 C px 8 -0.165070 1 C py + 5 0.153891 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.400517D-01 + Vector 22 Occ=0.000000D+00 E= 4.390126D-01 MO Center= 2.9D-01, 1.1D+00, 7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.950677 3 H s 6 -1.529853 1 C s - 9 -1.456068 1 C pz 7 -0.783693 1 C px - 8 -0.596472 1 C py 24 -0.502666 5 H s - 22 -0.466377 4 H s 15 -0.233513 2 F s - 17 0.193160 2 F py 5 -0.173695 1 C pz + 20 2.950753 3 H s 6 -1.528255 1 C s + 9 -1.456892 1 C pz 7 -0.783914 1 C px + 8 -0.596897 1 C py 24 -0.503987 5 H s + 22 -0.467318 4 H s 15 -0.233466 2 F s + 17 0.193178 2 F py 5 -0.173353 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.364555D-01 + Vector 23 Occ=0.000000D+00 E= 7.347929D-01 MO Center= 4.3D-01, -1.7D+00, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.735573 6 Cl s 34 -1.607329 6 Cl s - 26 -0.411606 6 Cl s 6 -0.342451 1 C s - 32 -0.320213 6 Cl py 36 0.292398 6 Cl py - 20 0.187358 3 H s + 30 1.736960 6 Cl s 34 -1.608850 6 Cl s + 26 -0.411886 6 Cl s 6 -0.342633 1 C s + 32 -0.319665 6 Cl py 36 0.291576 6 Cl py + 20 0.186400 3 H s - Vector 24 Occ=0.000000D+00 E= 8.197682D-01 - MO Center= 8.5D-02, -6.1D-01, 2.0D-02, r^2= 3.1D+00 + Vector 24 Occ=0.000000D+00 E= 8.182050D-01 + MO Center= 8.6D-02, -6.2D-01, 2.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.965657 1 C pz 33 -0.805877 6 Cl pz - 37 0.700782 6 Cl pz 20 -0.464084 3 H s - 7 0.457566 1 C px 19 -0.402908 3 H s - 8 0.396259 1 C py 32 -0.389826 6 Cl py - 5 -0.349958 1 C pz 36 0.346492 6 Cl py + 9 0.964840 1 C pz 33 -0.814884 6 Cl pz + 37 0.709271 6 Cl pz 20 -0.462101 3 H s + 7 0.447752 1 C px 19 -0.400415 3 H s + 8 0.392746 1 C py 32 -0.384218 6 Cl py + 5 -0.349864 1 C pz 36 0.341387 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.352789D-01 - MO Center= 2.4D-01, -8.2D-01, 1.9D-01, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.335648D-01 + MO Center= 2.4D-01, -8.4D-01, 1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.925653 6 Cl px 35 -0.828868 6 Cl px - 7 -0.671434 1 C px 33 -0.468014 6 Cl pz - 37 0.420801 6 Cl pz 3 0.302960 1 C px - 9 0.297597 1 C pz 23 -0.295604 5 H s - 21 0.285353 4 H s 27 -0.270321 6 Cl px + 31 0.934639 6 Cl px 35 -0.837652 6 Cl px + 7 -0.667905 1 C px 33 -0.461234 6 Cl pz + 37 0.415136 6 Cl pz 3 0.299600 1 C px + 23 -0.294167 5 H s 9 0.283759 1 C pz + 21 0.280058 4 H s 27 -0.272903 6 Cl px - Vector 26 Occ=0.000000D+00 E= 9.160893D-01 - MO Center= 1.8D-01, -6.7D-01, 1.0D-01, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 9.145573D-01 + MO Center= 1.8D-01, -6.9D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.726934 1 C pz 37 -0.715342 6 Cl pz - 33 0.688709 6 Cl pz 36 0.555236 6 Cl py - 32 -0.546198 6 Cl py 35 -0.536949 6 Cl px - 31 0.517177 6 Cl px 8 0.482907 1 C py - 7 0.444222 1 C px 19 -0.412405 3 H s + 9 0.720269 1 C pz 37 -0.713152 6 Cl pz + 33 0.686062 6 Cl pz 36 0.585776 6 Cl py + 32 -0.574517 6 Cl py 35 -0.523064 6 Cl px + 31 0.503705 6 Cl px 8 0.484074 1 C py + 7 0.417082 1 C px 19 -0.410510 3 H s - Vector 27 Occ=0.000000D+00 E= 9.292047D-01 - MO Center= -9.9D-03, 2.2D-01, 5.1D-02, r^2= 3.5D+00 + Vector 27 Occ=0.000000D+00 E= 9.284022D-01 + MO Center= -6.3D-03, 2.3D-01, 4.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.097570 1 C px 3 -0.589709 1 C px - 35 -0.592396 6 Cl px 9 -0.544092 1 C pz - 31 0.543383 6 Cl px 23 0.444328 5 H s - 37 0.376643 6 Cl pz 21 -0.358097 4 H s - 33 -0.349763 6 Cl pz 5 0.307401 1 C pz + 7 1.120799 1 C px 3 -0.600510 1 C px + 35 -0.595110 6 Cl px 31 0.545149 6 Cl px + 9 -0.509716 1 C pz 23 0.452565 5 H s + 21 -0.352893 4 H s 37 0.352921 6 Cl pz + 33 -0.326813 6 Cl pz 5 0.291929 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.324456D-01 - MO Center= 2.2D-02, -4.3D-01, -5.2D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.311202D-01 + MO Center= 1.6D-02, -4.1D-01, -5.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.000446 6 Cl py 9 0.967620 1 C pz - 32 0.908639 6 Cl py 34 -0.499602 6 Cl s - 30 0.444778 6 Cl s 5 -0.432395 1 C pz - 7 0.411600 1 C px 21 0.373222 4 H s - 37 -0.284436 6 Cl pz 23 0.280974 5 H s + 9 0.995809 1 C pz 36 -0.984037 6 Cl py + 32 0.893127 6 Cl py 34 -0.490068 6 Cl s + 5 -0.446363 1 C pz 30 0.436132 6 Cl s + 7 0.395937 1 C px 21 0.378716 4 H s + 37 -0.307448 6 Cl pz 33 0.284272 6 Cl pz center of mass @@ -1842,19 +1804,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.876191 0.000000 8.568934 - 1 0 1 0 -0.740655 0.000000 13.401860 - 1 0 0 1 -1.745071 0.000000 17.502696 + 1 1 0 0 -0.874901 0.000000 8.568934 + 1 0 1 0 -0.732605 0.000000 13.401860 + 1 0 0 1 -1.747262 0.000000 17.502696 - 2 2 0 0 -19.694318 0.000000 14.236910 - 2 1 1 0 1.233645 0.000000 -33.812869 - 2 1 0 1 -0.366335 0.000000 7.682541 - 2 0 2 0 -47.211256 0.000000 419.308330 - 2 0 1 1 -4.263627 0.000000 33.691318 - 2 0 0 2 -20.924725 0.000000 27.037933 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.696601 0.000000 14.236910 + 2 1 1 0 1.234784 0.000000 -33.812869 + 2 1 0 1 -0.366962 0.000000 7.682541 + 2 0 2 0 -47.215895 0.000000 419.308330 + 2 0 1 1 -4.272873 0.000000 33.691318 + 2 0 0 2 -20.923909 0.000000 27.037933 NWChem Gradients Module ----------------------- @@ -1871,50 +1830,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.368543 1.589584 -0.349804 0.070668 0.082727 0.143692 - 2 F 0.061367 5.349341 1.325239 0.009164 0.010027 0.018542 - 3 H 0.387205 2.170314 1.075768 -0.087759 -0.055380 -0.164522 - 4 H 0.626215 1.308683 -2.077061 -0.003132 -0.018745 0.004764 - 5 H -2.258891 0.913394 -0.411076 0.011024 -0.017182 -0.003056 - 6 Cl 0.674903 -2.863065 0.534514 0.000035 -0.001448 0.000580 + 1 C -0.368543 1.589584 -0.349804 0.071521 0.081716 0.145311 + 2 F 0.061367 5.349341 1.325239 0.009024 0.009248 0.017511 + 3 H 0.387205 2.170314 1.075768 -0.088029 -0.055073 -0.164874 + 4 H 0.626215 1.308683 -2.077061 -0.003309 -0.018686 0.004715 + 5 H -2.258891 0.913394 -0.411076 0.011043 -0.017122 -0.003100 + 6 Cl 0.674903 -2.863065 0.534514 -0.000249 -0.000083 0.000435 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.60636556341069 + neb: final energy -595.60689709545670 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- @@ -1927,19 +1873,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -2.36667882 0.69383758 -0.63932033 1.300 6 0.78158891 -2.43221417 0.80339843 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 28, 475 ) 475 - 3 ( 3, 7 ) 7 - 4 ( 13, 154 ) 154 - 5 ( 14, 150 ) 150 - 6 ( 27, 459 ) 459 - number of -cosmo- surface points = 108 - molecular surface = 91.180 angstrom**2 - molecular volume = 56.435 angstrom**3 - G(cav/disp) = 1.316 kcal/mol + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 104.596 angstrom**2 + molecular volume = 64.755 angstrom**3 + G(cav/disp) = 1.383 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -1975,7 +1935,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 3.6s + Forming initial guess at 5.6s Loading old vectors from job with title : @@ -1983,7 +1943,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 3.6s + Starting SCF solution at 5.7s @@ -1997,270 +1957,259 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.853D+04 #integrals = 1.752D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.5573158412 6.91D-01 2.29D-01 3.7 - 2 -595.6244679829 3.00D-01 8.10D-02 3.8 - 3 -595.6284885936 2.70D-02 1.43D-02 3.9 - 4 -595.6287153569 2.95D-03 2.40D-03 3.9 - 5 -595.6287196389 6.34D-04 5.47D-04 4.0 - 6 -595.6287201739 1.40D-04 1.22D-04 4.1 - 7 -595.6287203343 3.03D-05 2.63D-05 4.2 - 8 -595.6287203984 6.15D-06 5.31D-06 4.3 - 9 -595.6287203976 5.23D-07 4.34D-07 4.3 + 1 -595.5573428063 6.91D-01 2.29D-01 5.7 + 2 -595.6245283439 3.01D-01 8.14D-02 5.8 + 3 -595.6285803197 2.71D-02 1.43D-02 5.9 + 4 -595.6288046969 3.05D-03 2.51D-03 6.0 + 5 -595.6288077064 6.70D-04 5.84D-04 6.2 + 6 -595.6288078545 1.51D-04 1.33D-04 6.4 + 7 -595.6288078623 3.41D-05 3.00D-05 6.6 + 8 -595.6288078620 7.71D-06 6.79D-06 6.8 + 9 -595.6288078657 1.75D-06 1.54D-06 6.9 + 10 -595.6288078650 3.92D-07 3.41D-07 7.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6287203976 - (electrostatic) solvation energy = 595.6287203976 (******** kcal/mol) + sol phase energy = -595.6288078650 + (electrostatic) solvation energy = 595.6288078650 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.628720397586 - One-electron energy = -1001.986653969475 - Two-electron energy = 318.918609331827 + Total SCF energy = -595.628807865017 + One-electron energy = -1002.015887360583 + Two-electron energy = 318.915969342789 Nuclear repulsion energy = 81.022521141625 - COSMO energy = 6.416803098437 + COSMO energy = 6.448589011152 - Time for solution = 0.8s + Time for solution = 1.4s Final eigenvalues ----------------- 1 - 1 -104.0564 - 2 -25.8087 - 3 -11.2329 - 4 -10.4468 - 5 -7.9103 - 6 -7.9079 - 7 -7.9079 - 8 -1.2366 - 9 -1.0524 - 10 -0.9368 - 11 -0.6512 - 12 -0.6144 - 13 -0.4474 - 14 -0.4231 - 15 -0.4209 - 16 -0.3457 - 17 -0.3448 - 18 -0.3306 - 19 0.1197 - 20 0.3040 - 21 0.3426 - 22 0.5006 - 23 0.7296 - 24 0.8059 - 25 0.8167 - 26 0.8805 - 27 0.9331 - 28 0.9339 + 1 -104.0574 + 2 -25.8095 + 3 -11.2340 + 4 -10.4478 + 5 -7.9113 + 6 -7.9089 + 7 -7.9089 + 8 -1.2374 + 9 -1.0534 + 10 -0.9377 + 11 -0.6520 + 12 -0.6156 + 13 -0.4483 + 14 -0.4240 + 15 -0.4221 + 16 -0.3467 + 17 -0.3456 + 18 -0.3314 + 19 0.1188 + 20 0.3028 + 21 0.3416 + 22 0.5005 + 23 0.7287 + 24 0.8051 + 25 0.8155 + 26 0.8795 + 27 0.9320 + 28 0.9331 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.236554D+00 + Vector 8 Occ=2.000000D+00 E=-1.237409D+00 MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.825832 2 F s 10 -0.252782 2 F s - 11 0.229321 2 F s + 15 0.825888 2 F s 10 -0.252789 2 F s + 11 0.229307 2 F s - Vector 9 Occ=2.000000D+00 E=-1.052442D+00 + Vector 9 Occ=2.000000D+00 E=-1.053419D+00 MO Center= 2.0D-01, -6.5D-01, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.478054 6 Cl s 34 0.408878 6 Cl s - 26 -0.384245 6 Cl s 6 0.353744 1 C s + 30 0.478124 6 Cl s 34 0.409070 6 Cl s + 26 -0.384330 6 Cl s 6 0.353448 1 C s - Vector 10 Occ=2.000000D+00 E=-9.367922D-01 - MO Center= -3.4D-02, 9.4D-02, -6.5D-02, r^2= 2.2D+00 + Vector 10 Occ=2.000000D+00 E=-9.377442D-01 + MO Center= -3.5D-02, 9.4D-02, -6.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.547312 1 C s 34 -0.354223 6 Cl s - 30 -0.321494 6 Cl s 26 0.268719 6 Cl s - 2 0.192675 1 C s 1 -0.181624 1 C s + 6 0.547432 1 C s 34 -0.354087 6 Cl s + 30 -0.321337 6 Cl s 26 0.268597 6 Cl s + 2 0.192735 1 C s 1 -0.181657 1 C s - Vector 11 Occ=2.000000D+00 E=-6.512181D-01 + Vector 11 Occ=2.000000D+00 E=-6.519559D-01 MO Center= -1.8D-01, 7.6D-01, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.323687 1 C pz 19 0.255503 3 H s - 9 0.251992 1 C pz 4 0.213634 1 C py - 3 0.165656 1 C px 8 0.162853 1 C py + 5 0.323405 1 C pz 19 0.255547 3 H s + 9 0.251540 1 C pz 4 0.213925 1 C py + 3 0.166408 1 C px 8 0.163302 1 C py - Vector 12 Occ=2.000000D+00 E=-6.143646D-01 - MO Center= -3.1D-01, 5.2D-01, -4.7D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.156091D-01 + MO Center= -3.1D-01, 5.2D-01, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.342890 1 C px 7 0.263068 1 C px - 21 0.228290 4 H s 23 -0.222811 5 H s - 5 -0.203671 1 C pz 22 0.163717 4 H s - 24 -0.160185 5 H s 9 -0.156880 1 C pz + 3 0.342334 1 C px 7 0.261883 1 C px + 21 0.228735 4 H s 23 -0.222674 5 H s + 5 -0.204280 1 C pz 22 0.164153 4 H s + 24 -0.161202 5 H s 9 -0.157632 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.473556D-01 + Vector 13 Occ=2.000000D+00 E=-4.482664D-01 MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.472775 6 Cl py 36 0.421526 6 Cl py - 28 -0.224269 6 Cl py 8 -0.179986 1 C py - 4 -0.153769 1 C py + 32 0.472144 6 Cl py 36 0.420719 6 Cl py + 28 -0.223953 6 Cl py 8 -0.180155 1 C py + 4 -0.153740 1 C py - Vector 14 Occ=2.000000D+00 E=-4.230726D-01 + Vector 14 Occ=2.000000D+00 E=-4.240247D-01 MO Center= 4.0D-01, -1.2D+00, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.475033 6 Cl pz 37 0.448449 6 Cl pz - 31 0.274070 6 Cl px 35 0.259115 6 Cl px - 29 -0.221991 6 Cl pz 32 0.194992 6 Cl py - 36 0.184048 6 Cl py + 33 0.483158 6 Cl pz 37 0.456181 6 Cl pz + 31 0.259605 6 Cl px 35 0.245344 6 Cl px + 29 -0.225782 6 Cl pz 32 0.195125 6 Cl py + 36 0.183836 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.209431D-01 + Vector 15 Occ=2.000000D+00 E=-4.220722D-01 MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.493328 6 Cl px 35 0.465896 6 Cl px - 33 -0.305243 6 Cl pz 37 -0.288040 6 Cl pz - 27 -0.230277 6 Cl px + 31 0.500468 6 Cl px 35 0.472976 6 Cl px + 33 -0.291810 6 Cl pz 37 -0.275487 6 Cl pz + 27 -0.233639 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.456837D-01 + Vector 16 Occ=2.000000D+00 E=-3.467359D-01 MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.610706 2 F px 12 0.483774 2 F px - 18 -0.202925 2 F pz 14 -0.161429 2 F pz + 16 0.583740 2 F px 12 0.462326 2 F px + 18 -0.267123 2 F pz 14 -0.211904 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.448297D-01 + Vector 17 Occ=2.000000D+00 E=-3.456053D-01 MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.562610 2 F pz 14 0.443747 2 F pz - 17 -0.237526 2 F py 16 0.200065 2 F px - 13 -0.192676 2 F py 12 0.157789 2 F px + 18 0.534082 2 F pz 14 0.421082 2 F pz + 16 0.267984 2 F px 17 -0.236149 2 F py + 12 0.211685 2 F px 13 -0.191673 2 F py - Vector 18 Occ=2.000000D+00 E=-3.305856D-01 + Vector 18 Occ=2.000000D+00 E=-3.314081D-01 MO Center= 2.1D-01, 2.7D+00, 9.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.550929 2 F py 13 0.449041 2 F py - 20 -0.340348 3 H s 6 0.314849 1 C s - 18 0.225894 2 F pz 14 0.184020 2 F pz - 9 0.175046 1 C pz + 17 0.549635 2 F py 13 0.447973 2 F py + 20 -0.338668 3 H s 6 0.313746 1 C s + 18 0.228430 2 F pz 14 0.186053 2 F pz + 9 0.174348 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.196979D-01 + Vector 19 Occ=0.000000D+00 E= 1.187792D-01 MO Center= -7.0D-02, 1.9D-01, -1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.753798 1 C py 36 0.513206 6 Cl py - 4 0.353086 1 C py 6 -0.331323 1 C s - 34 0.265971 6 Cl s 32 0.261031 6 Cl py - 9 -0.257604 1 C pz 7 -0.244248 1 C px - 37 -0.180418 6 Cl pz 35 -0.164599 6 Cl px + 8 0.754018 1 C py 36 0.513192 6 Cl py + 4 0.353112 1 C py 6 -0.332659 1 C s + 34 0.266080 6 Cl s 32 0.261059 6 Cl py + 9 -0.256876 1 C pz 7 -0.243980 1 C px + 37 -0.180413 6 Cl pz 35 -0.164455 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.039998D-01 - MO Center= -4.8D-01, 4.5D-01, -7.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.027642D-01 + MO Center= -4.9D-01, 4.4D-01, -7.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.039976 1 C s 22 -1.386053 4 H s - 24 -1.385515 5 H s 9 -0.637604 1 C pz - 7 -0.331824 1 C px 8 -0.226746 1 C py - 20 -0.159931 3 H s 30 0.151185 6 Cl s + 6 2.037844 1 C s 24 -1.390046 5 H s + 22 -1.382165 4 H s 9 -0.637524 1 C pz + 7 -0.335702 1 C px 8 -0.228075 1 C py + 20 -0.156259 3 H s 30 0.151333 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.426159D-01 - MO Center= -4.7D-01, 4.7D-01, -7.5D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.415613D-01 + MO Center= -4.7D-01, 4.7D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.523269 4 H s 24 -1.527445 5 H s - 7 -1.241509 1 C px 9 0.711086 1 C pz - 3 -0.251928 1 C px 8 -0.163480 1 C py + 22 1.526841 4 H s 24 -1.523194 5 H s + 7 -1.240037 1 C px 9 0.712600 1 C pz + 3 -0.252131 1 C px 8 -0.162690 1 C py - Vector 22 Occ=0.000000D+00 E= 5.005909D-01 + Vector 22 Occ=0.000000D+00 E= 5.004541D-01 MO Center= 1.4D-01, 1.2D+00, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.729988 3 H s 6 -1.418756 1 C s - 9 -1.243514 1 C pz 8 -0.949528 1 C py - 7 -0.596546 1 C px 24 -0.419418 5 H s - 22 -0.398366 4 H s 15 -0.305348 2 F s - 17 0.301403 2 F py 5 -0.176359 1 C pz + 20 2.730229 3 H s 6 -1.421348 1 C s + 9 -1.243588 1 C pz 8 -0.949312 1 C py + 7 -0.595980 1 C px 24 -0.418076 5 H s + 22 -0.396167 4 H s 15 -0.305332 2 F s + 17 0.301190 2 F py 5 -0.175355 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.296381D-01 + Vector 23 Occ=0.000000D+00 E= 7.287036D-01 MO Center= 5.2D-01, -1.6D+00, 5.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.700452 6 Cl s 34 -1.634585 6 Cl s - 32 -0.413280 6 Cl py 26 -0.391740 6 Cl s - 36 0.322401 6 Cl py 6 -0.274478 1 C s - 20 0.194661 3 H s 8 -0.184766 1 C py - 33 0.173520 6 Cl pz 31 0.153206 6 Cl px + 30 1.701046 6 Cl s 34 -1.635317 6 Cl s + 32 -0.413643 6 Cl py 26 -0.391850 6 Cl s + 36 0.322515 6 Cl py 6 -0.274522 1 C s + 20 0.195209 3 H s 8 -0.184827 1 C py + 33 0.173509 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.059251D-01 - MO Center= 2.4D-01, -7.7D-01, 2.4D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.051395D-01 + MO Center= 2.3D-01, -7.7D-01, 2.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.820648 6 Cl pz 37 -0.699119 6 Cl pz - 32 0.575569 6 Cl py 9 -0.564566 1 C pz - 36 -0.558244 6 Cl py 8 -0.496339 1 C py - 19 0.348075 3 H s 31 0.343225 6 Cl px - 20 0.294623 3 H s 35 -0.282677 6 Cl px + 33 0.828336 6 Cl pz 37 -0.706557 6 Cl pz + 32 0.571982 6 Cl py 9 -0.565524 1 C pz + 36 -0.554701 6 Cl py 8 -0.493539 1 C py + 19 0.346737 3 H s 31 0.333025 6 Cl px + 20 0.293003 3 H s 35 -0.273751 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.166622D-01 + Vector 25 Occ=0.000000D+00 E= 8.155476D-01 MO Center= 3.2D-01, -9.3D-01, 3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.982924 6 Cl px 35 -0.888311 6 Cl px - 33 -0.517110 6 Cl pz 37 0.471004 6 Cl pz - 7 -0.438508 1 C px 27 -0.285154 6 Cl px - 23 -0.235883 5 H s 21 0.232727 4 H s - 3 0.229025 1 C px 9 0.224068 1 C pz + 31 0.988729 6 Cl px 35 -0.893659 6 Cl px + 33 -0.506303 6 Cl pz 37 0.461382 6 Cl pz + 7 -0.441554 1 C px 27 -0.286839 6 Cl px + 23 -0.237244 5 H s 3 0.229608 1 C px + 21 0.230648 4 H s 9 0.214913 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.805400D-01 + Vector 26 Occ=0.000000D+00 E= 8.795396D-01 MO Center= 1.2D-01, -5.2D-01, 8.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.995229 6 Cl py 8 0.950588 1 C py - 34 0.949040 6 Cl s 32 -0.707515 6 Cl py - 37 -0.711025 6 Cl pz 30 -0.685366 6 Cl s - 33 0.577445 6 Cl pz 35 -0.536363 6 Cl px - 31 0.424791 6 Cl px 4 -0.410020 1 C py + 36 0.998283 6 Cl py 8 0.951069 1 C py + 34 0.948619 6 Cl s 32 -0.710302 6 Cl py + 37 -0.710203 6 Cl pz 30 -0.684657 6 Cl s + 33 0.576699 6 Cl pz 35 -0.533164 6 Cl px + 31 0.421356 6 Cl px 4 -0.410352 1 C py - Vector 27 Occ=0.000000D+00 E= 9.330667D-01 - MO Center= -6.3D-02, 3.5D-01, -2.7D-02, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.320354D-01 + MO Center= -6.6D-02, 3.5D-01, -2.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.173245 1 C px 9 -0.701251 1 C pz - 3 -0.618635 1 C px 35 -0.582446 6 Cl px - 31 0.448935 6 Cl px 21 -0.445891 4 H s - 23 0.438886 5 H s 5 0.369014 1 C pz - 37 0.349901 6 Cl pz 33 -0.273819 6 Cl pz + 7 1.169680 1 C px 9 -0.708841 1 C pz + 3 -0.616348 1 C px 35 -0.580712 6 Cl px + 21 -0.447473 4 H s 31 0.447374 6 Cl px + 23 0.438370 5 H s 5 0.372743 1 C pz + 37 0.351796 6 Cl pz 33 -0.275142 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.338839D-01 - MO Center= -6.9D-02, 4.3D-02, -1.6D-01, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.331401D-01 + MO Center= -6.8D-02, 4.5D-02, -1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.259926 1 C pz 7 0.707143 1 C px - 36 -0.678918 6 Cl py 5 -0.576713 1 C pz - 32 0.509250 6 Cl py 8 0.470366 1 C py - 37 -0.439363 6 Cl pz 19 -0.400410 3 H s - 34 -0.356902 6 Cl s 33 0.353025 6 Cl pz + 9 1.255727 1 C pz 7 0.713630 1 C px + 36 -0.677137 6 Cl py 5 -0.574530 1 C pz + 32 0.508167 6 Cl py 8 0.473415 1 C py + 37 -0.437218 6 Cl pz 19 -0.400624 3 H s + 34 -0.354419 6 Cl s 33 0.350915 6 Cl pz center of mass @@ -2278,8 +2227,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.54 1.99 0.41 1.51 1.20 1.43 - 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 1 C 6 6.53 1.99 0.41 1.51 1.20 1.43 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 3 H 1 0.68 0.50 0.18 4 H 1 0.71 0.48 0.23 5 H 1 0.71 0.48 0.23 @@ -2292,19 +2241,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.091485 0.000000 12.853402 - 1 0 1 0 -2.891741 0.000000 20.102789 - 1 0 0 1 -2.593490 0.000000 26.254043 + 1 1 0 0 -1.088410 0.000000 12.853402 + 1 0 1 0 -2.891126 0.000000 20.102789 + 1 0 0 1 -2.591119 0.000000 26.254043 - 2 2 0 0 -19.611489 0.000000 19.020924 - 2 1 1 0 -1.131678 0.000000 -15.082817 - 2 1 0 1 -1.097371 0.000000 20.048341 - 2 0 2 0 -49.418812 0.000000 393.798067 - 2 0 1 1 -8.941557 0.000000 61.411465 - 2 0 0 2 -23.036064 0.000000 54.871764 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.617457 0.000000 19.020924 + 2 1 1 0 -1.132200 0.000000 -15.082817 + 2 1 0 1 -1.096845 0.000000 20.048341 + 2 0 2 0 -49.425095 0.000000 393.798067 + 2 0 1 1 -8.941881 0.000000 61.411465 + 2 0 0 2 -23.040474 0.000000 54.871764 NWChem Gradients Module ----------------------- @@ -2321,50 +2267,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.430013 1.234453 -0.535493 0.025947 0.123665 0.073812 - 2 F 0.421974 5.547212 1.997444 0.000493 0.006898 0.001198 - 3 H 0.174852 2.344076 0.767729 -0.036088 -0.089339 -0.084273 - 4 H 0.540534 1.080886 -2.296177 -0.000847 -0.010067 0.004774 - 5 H -2.366679 0.693838 -0.639320 0.007837 -0.010265 0.000580 - 6 Cl 0.781589 -2.432214 0.803398 0.002658 -0.020892 0.003910 + 1 C -0.430013 1.234453 -0.535493 0.028881 0.118900 0.076725 + 2 F 0.421974 5.547212 1.997444 -0.002132 0.004728 -0.000126 + 3 H 0.174852 2.344076 0.767729 -0.035612 -0.089249 -0.084063 + 4 H 0.540534 1.080886 -2.296177 -0.000677 -0.010241 0.004308 + 5 H -2.366679 0.693838 -0.639320 0.007183 -0.009640 0.000568 + 6 Cl 0.781589 -2.432214 0.803398 0.002358 -0.014498 0.002589 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.62872039758611 + neb: final energy -595.62880786501682 neb: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- @@ -2377,19 +2310,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -2.47446624 0.47428104 -0.86756498 1.300 6 0.88827438 -2.00136331 1.07228316 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 23, 208 ) 208 - 2 ( 30, 518 ) 518 - 3 ( 0, 0 ) 0 - 4 ( 14, 166 ) 166 - 5 ( 14, 156 ) 156 - 6 ( 27, 440 ) 440 - number of -cosmo- surface points = 108 - molecular surface = 93.418 angstrom**2 - molecular volume = 57.582 angstrom**3 - G(cav/disp) = 1.327 kcal/mol + 1 ( 20, 0 ) 0 + 2 ( 30, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 16, 0 ) 0 + 5 ( 15, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 118 + molecular surface = 107.231 angstrom**2 + molecular volume = 65.907 angstrom**3 + G(cav/disp) = 1.396 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -2425,7 +2372,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 4.9s + Forming initial guess at 7.3s Loading old vectors from job with title : @@ -2433,7 +2380,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 4.9s + Starting SCF solution at 7.3s @@ -2447,268 +2394,258 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.767D+04 #integrals = 1.678D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.5999218569 6.50D-01 2.29D-01 4.9 - 2 -595.6444698386 2.02D-01 8.79D-02 5.0 - 3 -595.6467167884 1.94D-02 1.39D-02 5.1 - 4 -595.6468182755 3.01D-03 2.65D-03 5.2 - 5 -595.6468229674 6.25D-04 5.49D-04 5.2 - 6 -595.6468240672 1.27D-04 1.11D-04 5.3 - 7 -595.6468238631 2.57D-05 2.19D-05 5.4 - 8 -595.6468239431 1.13D-06 7.75D-07 5.5 - 9 -595.6468239390 3.45D-07 1.50D-07 5.5 + 1 -595.6014170775 6.50D-01 2.29D-01 7.3 + 2 -595.6461753996 2.03D-01 8.84D-02 7.4 + 3 -595.6484326803 1.95D-02 1.42D-02 7.5 + 4 -595.6485287878 3.10D-03 2.74D-03 7.6 + 5 -595.6485314264 6.53D-04 5.75D-04 7.8 + 6 -595.6485315402 1.38D-04 1.22D-04 8.0 + 7 -595.6485315482 2.94D-05 2.57D-05 8.2 + 8 -595.6485315475 6.24D-06 5.46D-06 8.4 + 9 -595.6485315523 1.32D-06 1.17D-06 8.5 + 10 -595.6485315488 2.80D-07 2.42D-07 8.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6468239390 - (electrostatic) solvation energy = 595.6468239390 (******** kcal/mol) + sol phase energy = -595.6485315488 + (electrostatic) solvation energy = 595.6485315488 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.646823939048 - One-electron energy = -1002.854647158906 - Two-electron energy = 319.248056076886 + Total SCF energy = -595.648531548758 + One-electron energy = -1002.957180016065 + Two-electron energy = 319.249379523280 Nuclear repulsion energy = 81.590012670862 - COSMO energy = 6.369754472110 + COSMO energy = 6.469256273165 - Time for solution = 0.7s + Time for solution = 1.4s Final eigenvalues ----------------- 1 - 1 -104.0809 - 2 -25.7953 - 3 -11.2265 - 4 -10.4742 - 5 -7.9380 - 6 -7.9345 - 7 -7.9345 - 8 -1.2228 - 9 -1.0935 - 10 -0.9130 - 11 -0.6080 - 12 -0.6024 - 13 -0.4943 - 14 -0.4363 - 15 -0.4358 - 16 -0.3342 - 17 -0.3341 - 18 -0.3211 - 19 0.1680 - 20 0.3077 - 21 0.3420 - 22 0.4128 - 23 0.7288 - 24 0.8066 - 25 0.8082 - 26 0.8599 - 27 0.9520 - 28 0.9666 + 1 -104.0826 + 2 -25.8006 + 3 -11.2288 + 4 -10.4759 + 5 -7.9396 + 6 -7.9361 + 7 -7.9361 + 8 -1.2280 + 9 -1.0953 + 10 -0.9150 + 11 -0.6099 + 12 -0.6053 + 13 -0.4959 + 14 -0.4378 + 15 -0.4376 + 16 -0.3393 + 17 -0.3392 + 18 -0.3262 + 19 0.1663 + 20 0.3063 + 21 0.3405 + 22 0.4076 + 23 0.7276 + 24 0.8052 + 25 0.8064 + 26 0.8583 + 27 0.9501 + 28 0.9647 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.222781D+00 + Vector 8 Occ=2.000000D+00 E=-1.227973D+00 MO Center= 4.1D-01, 3.0D+00, 1.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.833220 2 F s 10 -0.253754 2 F s - 11 0.228820 2 F s + 15 0.833149 2 F s 10 -0.253750 2 F s + 11 0.228855 2 F s - Vector 9 Occ=2.000000D+00 E=-1.093477D+00 + Vector 9 Occ=2.000000D+00 E=-1.095315D+00 MO Center= 2.6D-01, -6.3D-01, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.505272 6 Cl s 26 -0.400748 6 Cl s - 34 0.398854 6 Cl s 6 0.323507 1 C s + 30 0.504822 6 Cl s 26 -0.400333 6 Cl s + 34 0.398138 6 Cl s 6 0.324284 1 C s - Vector 10 Occ=2.000000D+00 E=-9.130457D-01 + Vector 10 Occ=2.000000D+00 E=-9.150476D-01 MO Center= -1.1D-01, 1.2D-01, -2.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.584655 1 C s 34 -0.341931 6 Cl s - 30 -0.294573 6 Cl s 26 0.243263 6 Cl s - 1 -0.183559 1 C s 2 0.181130 1 C s + 6 0.583840 1 C s 34 -0.342601 6 Cl s + 30 -0.295467 6 Cl s 26 0.243936 6 Cl s + 1 -0.183379 1 C s 2 0.181027 1 C s - Vector 11 Occ=2.000000D+00 E=-6.079984D-01 - MO Center= -3.3D-01, 3.1D-01, -5.0D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.099087D-01 + MO Center= -3.2D-01, 3.1D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.336505 1 C px 7 0.277040 1 C px - 23 -0.218386 5 H s 21 0.208722 4 H s - 5 -0.175463 1 C pz 24 -0.156782 5 H s + 3 0.335143 1 C px 7 0.276183 1 C px + 23 -0.216765 5 H s 21 0.210510 4 H s + 5 -0.179577 1 C pz 24 -0.154959 5 H s - Vector 12 Occ=2.000000D+00 E=-6.023951D-01 - MO Center= -1.5D-01, 5.7D-01, -2.0D-01, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-6.052682D-01 + MO Center= -1.6D-01, 5.8D-01, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285256 1 C pz 9 0.248232 1 C pz - 19 0.234248 3 H s 4 0.232827 1 C py - 8 0.207502 1 C py + 5 0.282418 1 C pz 9 0.245125 1 C pz + 19 0.234836 3 H s 4 0.233355 1 C py + 8 0.206341 1 C py - Vector 13 Occ=2.000000D+00 E=-4.942583D-01 + Vector 13 Occ=2.000000D+00 E=-4.959009D-01 MO Center= 2.6D-01, -6.0D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.381074 6 Cl py 36 0.282599 6 Cl py - 33 -0.245171 6 Cl pz 8 -0.205408 1 C py - 4 -0.196155 1 C py 31 -0.187484 6 Cl px - 37 -0.183363 6 Cl pz 28 -0.179267 6 Cl py + 32 0.381777 6 Cl py 36 0.282689 6 Cl py + 33 -0.243940 6 Cl pz 8 -0.205093 1 C py + 4 -0.196049 1 C py 31 -0.186870 6 Cl px + 37 -0.181836 6 Cl pz 28 -0.179589 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.362728D-01 + Vector 14 Occ=2.000000D+00 E=-4.377552D-01 MO Center= 4.0D-01, -9.5D-01, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.532594 6 Cl px 35 0.485965 6 Cl px - 27 -0.246308 6 Cl px 33 -0.197805 6 Cl pz - 37 -0.180093 6 Cl pz + 31 0.531359 6 Cl px 35 0.484330 6 Cl px + 27 -0.245691 6 Cl px 33 -0.206050 6 Cl pz + 37 -0.187442 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.357798D-01 + Vector 15 Occ=2.000000D+00 E=-4.375946D-01 MO Center= 4.2D-01, -8.9D-01, 5.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.466375 6 Cl pz 37 0.425693 6 Cl pz - 32 0.335221 6 Cl py 36 0.304641 6 Cl py - 29 -0.215646 6 Cl pz 28 -0.154969 6 Cl py + 33 0.463612 6 Cl pz 37 0.422779 6 Cl pz + 32 0.336658 6 Cl py 36 0.306042 6 Cl py + 29 -0.214360 6 Cl pz 28 -0.155637 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.341970D-01 + Vector 16 Occ=2.000000D+00 E=-3.393481D-01 MO Center= 4.1D-01, 3.0D+00, 1.4D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.556707 2 F px 12 0.439915 2 F px - 18 -0.318515 2 F pz 14 -0.251693 2 F pz + 16 0.440339 2 F px 18 -0.435110 2 F pz + 12 0.348059 2 F px 14 -0.343885 2 F pz + 17 0.184230 2 F py - Vector 17 Occ=2.000000D+00 E=-3.340593D-01 + Vector 17 Occ=2.000000D+00 E=-3.391650D-01 MO Center= 4.1D-01, 3.0D+00, 1.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.434060 2 F pz 17 -0.372736 2 F py - 14 0.343007 2 F pz 16 0.299678 2 F px - 13 -0.294714 2 F py 12 0.236837 2 F px + 16 0.452354 2 F px 12 0.357639 2 F px + 17 -0.335918 2 F py 18 0.315543 2 F pz + 13 -0.265662 2 F py 14 0.249441 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.210567D-01 - MO Center= 3.9D-01, 2.9D+00, 1.3D+00, r^2= 9.1D-01 + Vector 18 Occ=2.000000D+00 E=-3.262147D-01 + MO Center= 3.9D-01, 2.9D+00, 1.3D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.494023 2 F py 13 0.394296 2 F py - 18 0.337453 2 F pz 20 -0.318966 3 H s - 14 0.269338 2 F pz 6 0.267133 1 C s - 8 0.171248 1 C py + 17 0.491720 2 F py 13 0.392355 2 F py + 18 0.338545 2 F pz 20 -0.319665 3 H s + 14 0.270168 2 F pz 6 0.267939 1 C s + 8 0.172662 1 C py - Vector 19 Occ=0.000000D+00 E= 1.680490D-01 - MO Center= 2.3D-02, -1.4D-01, -1.7D-02, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.662527D-01 + MO Center= 2.4D-02, -1.4D-01, -1.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.874411 1 C s 8 -0.736193 1 C py - 36 -0.647335 6 Cl py 34 -0.509034 6 Cl s - 9 0.410470 1 C pz 37 0.406029 6 Cl pz - 7 0.325213 1 C px 35 0.311695 6 Cl px - 4 -0.275739 1 C py 32 -0.249598 6 Cl py + 6 0.874035 1 C s 8 -0.734280 1 C py + 36 -0.647151 6 Cl py 34 -0.508871 6 Cl s + 9 0.412014 1 C pz 37 0.405724 6 Cl pz + 7 0.325027 1 C px 35 0.311545 6 Cl px + 4 -0.275600 1 C py 32 -0.250536 6 Cl py - Vector 20 Occ=0.000000D+00 E= 3.077271D-01 - MO Center= -5.3D-01, 3.7D-01, -8.3D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.062772D-01 + MO Center= -5.3D-01, 3.7D-01, -8.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.990307 1 C s 24 -1.373863 5 H s - 22 -1.323947 4 H s 9 -0.661449 1 C pz - 7 -0.402394 1 C px 20 -0.288531 3 H s - 30 0.182343 6 Cl s + 6 1.997938 1 C s 24 -1.364172 5 H s + 22 -1.326104 4 H s 9 -0.656129 1 C pz + 7 -0.393593 1 C px 20 -0.307031 3 H s + 30 0.183068 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.420007D-01 - MO Center= -4.9D-01, 3.5D-01, -8.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.405064D-01 + MO Center= -5.0D-01, 3.5D-01, -8.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.542652 4 H s 24 -1.495511 5 H s - 7 -1.259370 1 C px 9 0.725081 1 C pz - 3 -0.246201 1 C px 8 -0.161893 1 C py + 22 1.537314 4 H s 24 -1.500335 5 H s + 7 -1.260962 1 C px 9 0.722504 1 C pz + 3 -0.246457 1 C px 8 -0.161534 1 C py - Vector 22 Occ=0.000000D+00 E= 4.128409D-01 - MO Center= -3.1D-02, 1.3D+00, 2.1D-01, r^2= 2.2D+00 + Vector 22 Occ=0.000000D+00 E= 4.076455D-01 + MO Center= -3.3D-02, 1.3D+00, 2.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.961902 3 H s 8 -0.937140 1 C py - 9 -0.870331 1 C pz 6 -0.784163 1 C s - 24 -0.390000 5 H s 22 -0.384504 4 H s - 7 -0.371456 1 C px 4 -0.207701 1 C py - 17 0.181023 2 F py 5 -0.168818 1 C pz + 20 1.960859 3 H s 8 -0.938919 1 C py + 9 -0.875076 1 C pz 6 -0.766622 1 C s + 24 -0.402624 5 H s 22 -0.396388 4 H s + 7 -0.373830 1 C px 4 -0.208149 1 C py + 17 0.181001 2 F py 5 -0.170529 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.288033D-01 - MO Center= 6.0D-01, -1.3D+00, 7.3D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.275699D-01 + MO Center= 5.9D-01, -1.3D+00, 7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.736690 6 Cl s 30 1.700043 6 Cl s - 32 -0.410947 6 Cl py 26 -0.378484 6 Cl s - 33 0.254018 6 Cl pz 36 0.236721 6 Cl py - 8 -0.223410 1 C py 31 0.196188 6 Cl px + 34 -1.740338 6 Cl s 30 1.702698 6 Cl s + 32 -0.408072 6 Cl py 26 -0.378945 6 Cl s + 33 0.253266 6 Cl pz 36 0.233234 6 Cl py + 8 -0.224258 1 C py 31 0.194117 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.066394D-01 + Vector 24 Occ=0.000000D+00 E= 8.052148D-01 MO Center= 3.9D-01, -8.9D-01, 4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.038359 6 Cl px 35 -0.960254 6 Cl px - 33 -0.495641 6 Cl pz 37 0.457576 6 Cl pz - 27 -0.299174 6 Cl px 7 -0.250537 1 C px - 23 -0.204145 5 H s 21 0.186321 4 H s - 32 0.186653 6 Cl py 36 -0.172627 6 Cl py + 31 0.999596 6 Cl px 35 -0.924522 6 Cl px + 33 -0.588051 6 Cl pz 37 0.542562 6 Cl pz + 27 -0.288000 6 Cl px 7 -0.245045 1 C px + 21 0.199143 4 H s 23 -0.194067 5 H s + 29 0.169453 6 Cl pz 3 0.162775 1 C px - Vector 25 Occ=0.000000D+00 E= 8.082126D-01 - MO Center= 4.1D-01, -9.2D-01, 4.9D-01, r^2= 2.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.064150D-01 + MO Center= 4.1D-01, -9.2D-01, 4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.891802 6 Cl pz 37 -0.827063 6 Cl pz - 32 0.706015 6 Cl py 36 -0.662963 6 Cl py - 31 0.301141 6 Cl px 35 -0.278504 6 Cl px - 29 -0.256762 6 Cl pz 19 0.203894 3 H s - 28 -0.203056 6 Cl py 9 -0.185304 1 C pz + 33 0.830381 6 Cl pz 37 -0.769186 6 Cl pz + 32 0.723940 6 Cl py 36 -0.680014 6 Cl py + 31 0.411142 6 Cl px 35 -0.379783 6 Cl px + 29 -0.239101 6 Cl pz 28 -0.208223 6 Cl py + 19 0.206830 3 H s 9 -0.172595 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.599106D-01 + Vector 26 Occ=0.000000D+00 E= 8.583093D-01 MO Center= 2.9D-01, -6.8D-01, 3.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.382490 6 Cl s 36 1.267743 6 Cl py - 30 -0.888227 6 Cl s 32 -0.823469 6 Cl py - 8 0.809883 1 C py 37 -0.805053 6 Cl pz - 35 -0.612907 6 Cl px 33 0.526042 6 Cl pz - 9 -0.497828 1 C pz 31 0.398931 6 Cl px + 34 1.377547 6 Cl s 36 1.266626 6 Cl py + 30 -0.883273 6 Cl s 32 -0.822617 6 Cl py + 8 0.809030 1 C py 37 -0.808394 6 Cl pz + 35 -0.612750 6 Cl px 33 0.529664 6 Cl pz + 9 -0.498644 1 C pz 31 0.398843 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.520469D-01 - MO Center= -9.7D-02, 3.3D-01, -1.2D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.501281D-01 + MO Center= -9.9D-02, 3.3D-01, -1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.296961 1 C px 9 -0.731455 1 C pz - 3 -0.660914 1 C px 35 -0.573411 6 Cl px - 21 -0.469325 4 H s 23 0.469457 5 H s - 5 0.372603 1 C pz 31 0.350965 6 Cl px - 37 0.321466 6 Cl pz 33 -0.197024 6 Cl pz + 7 1.291462 1 C px 9 -0.741976 1 C pz + 3 -0.657997 1 C px 35 -0.572800 6 Cl px + 21 -0.470918 4 H s 23 0.465843 5 H s + 5 0.379078 1 C pz 31 0.351128 6 Cl px + 37 0.327411 6 Cl pz 33 -0.201341 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.666353D-01 + Vector 28 Occ=0.000000D+00 E= 9.646712D-01 MO Center= -2.2D-01, 1.4D-01, -3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.147535 1 C pz 8 0.897151 1 C py - 5 -0.607476 1 C pz 7 0.532346 1 C px - 19 -0.489097 3 H s 37 -0.466240 6 Cl pz - 4 -0.449506 1 C py 36 -0.363643 6 Cl py - 21 0.289209 4 H s 23 0.290416 5 H s + 9 1.140593 1 C pz 8 0.898389 1 C py + 5 -0.602817 1 C pz 7 0.544473 1 C px + 19 -0.491138 3 H s 37 -0.464320 6 Cl pz + 4 -0.449564 1 C py 36 -0.367726 6 Cl py + 23 0.293882 5 H s 3 -0.290582 1 C px center of mass @@ -2728,8 +2665,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 C 6 6.70 1.99 0.37 1.52 1.23 1.60 2 F 9 9.88 1.98 0.41 2.47 1.59 3.42 - 3 H 1 0.71 0.44 0.28 - 4 H 1 0.72 0.47 0.25 + 3 H 1 0.72 0.44 0.28 + 4 H 1 0.72 0.47 0.24 5 H 1 0.72 0.47 0.25 6 Cl 17 17.27 2.00 1.96 5.91 1.11 2.98 0.89 2.43 @@ -2740,19 +2677,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.292425 0.000000 17.137869 - 1 0 1 0 -4.058697 0.000000 26.803719 - 1 0 0 1 -3.194838 0.000000 35.005391 + 1 1 0 0 -1.291389 0.000000 17.137869 + 1 0 1 0 -4.070782 0.000000 26.803719 + 1 0 0 1 -3.197306 0.000000 35.005391 - 2 2 0 0 -19.938376 0.000000 26.706036 - 2 1 1 0 -3.416671 0.000000 6.768958 - 2 1 0 1 -2.207543 0.000000 38.107244 - 2 0 2 0 -50.785510 0.000000 377.078053 - 2 0 1 1 -13.196848 0.000000 96.348994 - 2 0 0 2 -25.909853 0.000000 94.100986 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.925142 0.000000 26.706036 + 2 1 1 0 -3.420804 0.000000 6.768958 + 2 1 0 1 -2.199893 0.000000 38.107244 + 2 0 2 0 -50.773066 0.000000 377.078053 + 2 0 1 1 -13.202535 0.000000 96.348994 + 2 0 0 2 -25.891196 0.000000 94.100986 NWChem Gradients Module ----------------------- @@ -2769,37 +2703,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.491484 0.879323 -0.721182 -0.003408 -0.013521 -0.009081 - 2 F 0.782580 5.745083 2.669649 0.003093 0.012707 0.008725 - 3 H -0.037501 2.517838 0.459690 0.000725 0.000395 0.000331 - 4 H 0.454853 0.853090 -2.515294 -0.000160 0.000310 0.000183 - 5 H -2.474466 0.474281 -0.867565 -0.000193 -0.000031 -0.000202 - 6 Cl 0.888274 -2.001363 1.072283 -0.000057 0.000140 0.000045 + 1 C -0.491484 0.879323 -0.721182 -0.003248 -0.013023 -0.008807 + 2 F 0.782580 5.745083 2.669649 0.002437 0.011021 0.008653 + 3 H -0.037501 2.517838 0.459690 0.001253 0.001677 0.000797 + 4 H 0.454853 0.853090 -2.515294 -0.000086 0.000055 -0.000198 + 5 H -2.474466 0.474281 -0.867565 -0.000228 0.000047 -0.000161 + 6 Cl 0.888274 -2.001363 1.072283 -0.000128 0.000222 -0.000285 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 5 - neb: final energy -595.64682393904843 - neb: sum0= 0.13306878572406311 90 + neb: final energy -595.64853154875811 + neb: sum0= 0.13273104815734685 90 neb: Initial Path Energy neb: ----------------------- - neb: 1 -595.76267000745702 - neb: 2 -595.68773148116929 - neb: 3 -595.60636556341069 - neb: 4 -595.62872039758611 - neb: 5 -595.64682393904843 + neb: 1 -595.76451116750650 + neb: 2 -595.68844693339940 + neb: 3 -595.60689709545670 + neb: 4 -595.62880786501682 + neb: 5 -595.64853154875811 - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76267000745702 +energy= -595.764511 C -0.129967 1.217025 0.011417 F -0.349175 2.621331 -0.010145 H 0.429645 0.964579 0.895286 @@ -2807,7 +2741,7 @@ H 0.422060 0.933614 -0.867230 H -1.081276 0.715716 0.024032 Cl 0.244232 -1.971061 -0.001723 6 - energy= -595.68773148116929 +energy= -595.688447 C -0.162496 1.029098 -0.086846 F -0.158351 2.726039 0.345571 H 0.317272 1.056530 0.732279 @@ -2815,7 +2749,7 @@ H 0.376719 0.813069 -0.983181 H -1.138315 0.599531 -0.096750 Cl 0.300688 -1.743065 0.140565 6 - energy= -595.60636556341069 +energy= -595.606897 C -0.195024 0.841171 -0.185108 F 0.032474 2.830748 0.701286 H 0.204900 1.148480 0.569272 @@ -2823,7 +2757,7 @@ H 0.331379 0.692525 -1.099133 H -1.195353 0.483347 -0.217532 Cl 0.357143 -1.515068 0.282852 6 - energy= -595.62872039758611 +energy= -595.628808 C -0.227553 0.653244 -0.283371 F 0.223299 2.935457 1.057001 H 0.092528 1.240431 0.406265 @@ -2831,7 +2765,7 @@ H 0.286038 0.571980 -1.215084 H -1.252392 0.367163 -0.338314 Cl 0.413599 -1.287072 0.425140 6 - energy= -595.64682393904843 +energy= -595.648532 C -0.260082 0.465317 -0.381633 F 0.414123 3.040166 1.412717 H -0.019845 1.332382 0.243257 @@ -2839,920 +2773,57 @@ H 0.240698 0.451436 -1.331036 H -1.309431 0.250979 -0.459095 Cl 0.470054 -1.059075 0.567428 - neb:Path Energy, Path Distance, |G_neb|: -2863.1984067875337 4.8067913752857532 0.36478594507472889 + neb:Path Energy, Path Distance, |G_neb|: -2863.2021426697565 4.8067913752857532 0.36432272528260828 neb: iteration # 1 neb: using fixed point - neb: ||,= 7.2957189014945772E-002 0.13306878572406311 + neb: ||,= 7.2864545056521651E-002 0.13273104815734685 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.30759431 1.94508224 -0.16494120 2.000 - 2 -0.29912052 5.15112225 0.65315926 1.720 - 3 0.60006813 1.99632098 1.38463253 1.300 - 4 0.71186269 1.53646050 -1.85814231 1.300 - 5 -2.15127317 1.13291609 -0.18296978 1.300 - 6 0.56831369 -3.29365061 0.26584245 2.050 + 1 -0.30760414 1.94508521 -0.16494017 2.000 + 2 -0.29911434 5.15112658 0.65316027 1.720 + 3 0.60006729 1.99632108 1.38463198 1.300 + 4 0.71186302 1.53645937 -1.85814280 1.300 + 5 -2.15126982 1.13291742 -0.18297038 1.300 + 6 0.56831451 -3.29365823 0.26584205 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 19, 179 ) 179 - 2 ( 24, 397 ) 397 - 3 ( 8, 99 ) 99 - 4 ( 9, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 498 ) 498 - number of -cosmo- surface points = 102 - molecular surface = 90.656 angstrom**2 - molecular volume = 56.066 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 6.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 6.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.690D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6879760873 2.27D-03 6.25D-04 6.2 - 2 -595.6879766659 2.65D-05 1.14D-05 6.2 - 3 -595.6879766537 2.35D-06 1.22D-06 6.3 - 4 -595.6879767126 1.15D-06 4.78D-07 6.4 - 5 -595.6879766152 9.75D-07 4.13D-07 6.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6879766152 - (electrostatic) solvation energy = 595.6879766152 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.687976615166 - One-electron energy = -999.734883008211 - Two-electron energy = 317.583898668668 - Nuclear repulsion energy = 79.959229485876 - COSMO energy = 6.503778238502 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9779 - 2 -26.0332 - 3 -11.2310 - 4 -10.3668 - 5 -7.8297 - 6 -7.8295 - 7 -7.8295 - 8 -1.4223 - 9 -0.9675 - 10 -0.9350 - 11 -0.6550 - 12 -0.6088 - 13 -0.5121 - 14 -0.5042 - 15 -0.4862 - 16 -0.3670 - 17 -0.3667 - 18 -0.3613 - 19 0.2022 - 20 0.3122 - 21 0.3582 - 22 0.3872 - 23 0.7377 - 24 0.8475 - 25 0.8595 - 26 0.8982 - 27 0.9269 - 28 0.9436 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.422326D+00 - MO Center= -1.6D-01, 2.7D+00, 3.3D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.796065 2 F s 10 -0.249653 2 F s - 11 0.237920 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.674713D-01 - MO Center= 2.6D-02, 3.8D-02, 3.4D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460969 1 C s 30 0.329981 6 Cl s - 34 0.319278 6 Cl s 26 -0.272978 6 Cl s - 2 0.179982 1 C s 1 -0.165355 1 C s - 15 -0.150493 2 F s - - Vector 10 Occ=2.000000D+00 E=-9.350295D-01 - MO Center= 1.5D-01, -7.6D-01, 9.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.466606 6 Cl s 30 0.445809 6 Cl s - 26 -0.376836 6 Cl s 6 -0.361820 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.549527D-01 - MO Center= -1.3D-01, 1.2D+00, 2.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.328479 1 C pz 19 0.236029 3 H s - 9 0.227479 1 C pz 3 0.186120 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.088118D-01 - MO Center= -2.3D-01, 1.1D+00, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.317368 1 C px 7 0.264629 1 C px - 21 0.208839 4 H s 23 -0.205298 5 H s - 5 -0.190259 1 C pz 16 0.173657 2 F px - 12 0.159758 2 F px 9 -0.158415 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.121052D-01 - MO Center= -1.5D-01, 2.5D+00, 2.9D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.482754 2 F pz 14 0.412556 2 F pz - 16 0.259747 2 F px 12 0.222388 2 F px - 17 0.154798 2 F py 8 -0.151141 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.041640D-01 - MO Center= -1.8D-01, 2.4D+00, 2.4D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.498233 2 F px 12 0.425725 2 F px - 18 -0.290442 2 F pz 14 -0.248129 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.862082D-01 - MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.472177 2 F py 13 0.394777 2 F py - 8 -0.168155 1 C py 18 -0.166042 2 F pz - 16 -0.164638 2 F px 5 0.158314 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.670404D-01 - MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.550021 6 Cl pz 33 0.523576 6 Cl pz - 29 -0.250307 6 Cl pz 35 0.186907 6 Cl px - 31 0.177937 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.666976D-01 - MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.546404 6 Cl px 31 0.520636 6 Cl px - 27 -0.248839 6 Cl px 37 -0.186600 6 Cl pz - 33 -0.177746 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.613146D-01 - MO Center= 2.8D-01, -1.5D+00, 1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.570759 6 Cl py 32 0.541080 6 Cl py - 28 -0.258628 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.022250D-01 - MO Center= -1.8D-01, 1.4D+00, -4.4D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.682299 1 C py 4 0.402993 1 C py - 17 0.404067 2 F py 15 -0.317582 2 F s - 13 0.255539 2 F py 20 0.227594 3 H s - 7 -0.201047 1 C px 9 -0.188916 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.121618D-01 - MO Center= -2.8D-01, 7.1D-01, -4.0D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.260496 1 C s 22 -1.310258 4 H s - 24 -1.279408 5 H s 20 -0.719402 3 H s - 8 -0.444216 1 C py 9 -0.284428 1 C pz - 1 -0.155500 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.581582D-01 - MO Center= -3.8D-01, 7.1D-01, -5.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.529063 5 H s 22 1.511331 4 H s - 7 -1.197980 1 C px 9 0.718133 1 C pz - 3 -0.267043 1 C px 8 -0.167467 1 C py - 5 0.158868 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.871964D-01 - MO Center= 2.9D-01, 1.0D+00, 7.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.470794 3 H s 9 -1.395923 1 C pz - 6 -0.948239 1 C s 7 -0.796913 1 C px - 24 -0.666223 5 H s 22 -0.619708 4 H s - 8 -0.339347 1 C py 5 -0.213381 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.376581D-01 - MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751839 6 Cl s 34 -1.603698 6 Cl s - 26 -0.420768 6 Cl s 6 -0.368472 1 C s - 4 -0.227374 1 C py 36 0.194387 6 Cl py - 32 -0.192953 6 Cl py 20 0.156780 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.474822D-01 - MO Center= 5.7D-02, -7.0D-01, -4.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.968552 1 C pz 33 -0.879196 6 Cl pz - 37 0.793918 6 Cl pz 7 0.471741 1 C px - 20 -0.417171 3 H s 19 -0.383499 3 H s - 31 -0.363489 6 Cl px 5 -0.350446 1 C pz - 35 0.328816 6 Cl px 29 0.257014 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.594724D-01 - MO Center= 2.3D-01, -1.1D+00, 1.2D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.979316 6 Cl px 35 -0.896158 6 Cl px - 7 -0.648180 1 C px 33 -0.469981 6 Cl pz - 37 0.430138 6 Cl pz 23 -0.284166 5 H s - 27 -0.285283 6 Cl px 21 0.261854 4 H s - 9 0.254336 1 C pz 3 0.252268 1 C px - - Vector 26 Occ=0.000000D+00 E= 8.981875D-01 - MO Center= 2.2D-01, -1.2D+00, 1.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.033203 6 Cl py 36 -0.931641 6 Cl py - 6 -0.355384 1 C s 4 -0.346695 1 C py - 31 -0.321863 6 Cl px 28 -0.301080 6 Cl py - 33 -0.299724 6 Cl pz 35 0.298587 6 Cl px - 37 0.282305 6 Cl pz 8 0.195114 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.268520D-01 - MO Center= -4.5D-02, -3.9D-02, -1.3D-01, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.068569 1 C pz 7 0.681479 1 C px - 33 0.596919 6 Cl pz 37 -0.593482 6 Cl pz - 5 -0.502389 1 C pz 32 0.387644 6 Cl py - 36 -0.378238 6 Cl py 19 -0.375799 3 H s - 3 -0.336705 1 C px 31 0.331808 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.435683D-01 - MO Center= -3.5D-02, 5.0D-01, 5.9D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.039537 1 C px 9 -0.686208 1 C pz - 3 -0.574706 1 C px 35 -0.496965 6 Cl px - 31 0.488122 6 Cl px 21 -0.445344 4 H s - 23 0.416534 5 H s 5 0.374150 1 C pz - 37 0.334202 6 Cl pz 33 -0.329517 6 Cl pz - - - center of mass - -------------- - x = 0.13992349 y = 0.15554410 z = 0.27633098 - - moments of inertia (a.u.) - ------------------ - 945.952107982547 103.556244420010 0.586359672726 - 103.556244420010 29.396977651615 -26.186087669134 - 0.586359672726 -26.186087669134 953.188198551273 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.31 1.99 0.41 1.50 1.08 1.34 - 2 F 9 9.50 1.98 0.44 2.43 1.55 3.09 - 3 H 1 0.72 0.55 0.17 - 4 H 1 0.75 0.48 0.27 - 5 H 1 0.75 0.48 0.26 - 6 Cl 17 17.96 2.00 1.96 5.91 1.05 2.94 0.99 3.12 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.543045 0.000000 4.284340 - 1 0 1 0 1.434120 0.000000 6.704231 - 1 0 0 1 -0.682815 0.000000 8.751628 - - 2 2 0 0 -20.135838 0.000000 12.358417 - 2 1 1 0 2.621199 0.000000 -49.423623 - 2 1 0 1 -0.040585 0.000000 1.016192 - 2 0 2 0 -43.106207 0.000000 453.554405 - 2 0 1 1 -0.746551 0.000000 13.172436 - 2 0 0 2 -20.022391 0.000000 10.607592 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.307594 1.945082 -0.164941 0.046361 -0.065231 0.066261 - 2 F -0.299121 5.151122 0.653159 0.017020 0.050577 0.041368 - 3 H 0.600068 1.996321 1.384633 -0.067204 0.037166 -0.105835 - 4 H 0.711863 1.536460 -1.858142 -0.003518 -0.016365 0.002386 - 5 H -2.151273 1.132916 -0.182970 0.008375 -0.014112 -0.004351 - 6 Cl 0.568314 -3.293651 0.265842 -0.001034 0.007964 0.000173 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.68797661516567 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36925957 1.58869912 -0.35127070 2.000 - 2 0.06133387 5.34927292 1.32516255 1.720 - 3 0.38804845 2.17089637 1.07736351 1.300 - 4 0.62623250 1.30883348 -2.07714375 1.300 - 5 -2.25901908 0.91353043 -0.41108204 1.300 - 6 0.67492035 -2.86298088 0.53455139 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 192 ) 192 - 2 ( 26, 438 ) 438 - 3 ( 8, 45 ) 45 - 4 ( 11, 146 ) 146 - 5 ( 14, 141 ) 141 - 6 ( 28, 480 ) 480 + 1 ( 19, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 number of -cosmo- surface points = 109 - molecular surface = 91.147 angstrom**2 - molecular volume = 56.479 angstrom**3 - G(cav/disp) = 1.316 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 7.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 7.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.898D+04 #integrals = 1.759D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6071845530 4.58D-03 1.25D-03 7.1 - 2 -595.6071855019 2.10D-04 8.83D-05 7.2 - 3 -595.6071848268 3.09D-05 1.30D-05 7.3 - 4 -595.6071848260 3.27D-06 1.34D-06 7.3 - 5 -595.6071846775 7.73D-07 4.57D-07 7.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6071846775 - (electrostatic) solvation energy = 595.6071846775 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.607184677472 - One-electron energy = -1000.653309783727 - Two-electron energy = 318.289130184953 - Nuclear repulsion energy = 80.301959049642 - COSMO energy = 6.455035871661 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0094 - 2 -25.8864 - 3 -11.2494 - 4 -10.3986 - 5 -7.8617 - 6 -7.8607 - 7 -7.8607 - 8 -1.3001 - 9 -1.0074 - 10 -0.9455 - 11 -0.6788 - 12 -0.6204 - 13 -0.4198 - 14 -0.4050 - 15 -0.4009 - 16 -0.3896 - 17 -0.3890 - 18 -0.3542 - 19 0.1079 - 20 0.3040 - 21 0.3450 - 22 0.4396 - 23 0.7365 - 24 0.8200 - 25 0.8353 - 26 0.9165 - 27 0.9292 - 28 0.9324 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.300136D+00 - MO Center= 3.1D-02, 2.8D+00, 6.9D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.816550 2 F s 10 -0.251614 2 F s - 11 0.232188 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.007372D+00 - MO Center= 7.2D-02, -2.5D-01, 5.1D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.431592 1 C s 30 0.384965 6 Cl s - 34 0.348766 6 Cl s 26 -0.313394 6 Cl s - 2 0.169342 1 C s 1 -0.154219 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.455036D-01 - MO Center= 1.2D-01, -4.0D-01, 9.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -0.435834 6 Cl s 6 0.423877 1 C s - 30 -0.409428 6 Cl s 26 0.345871 6 Cl s - 2 0.171696 1 C s 1 -0.151352 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.787665D-01 - MO Center= -1.6D-01, 9.2D-01, -9.0D-02, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.355976 1 C pz 19 0.258361 3 H s - 9 0.246154 1 C pz 3 0.193912 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.204307D-01 - MO Center= -2.8D-01, 7.2D-01, -3.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.352465 1 C px 7 0.259021 1 C px - 21 0.233195 4 H s 23 -0.228988 5 H s - 5 -0.210077 1 C pz 22 0.165443 4 H s - 24 -0.161067 5 H s 9 -0.154338 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.198311D-01 - MO Center= 1.7D-01, 1.5D-01, 3.3D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.403179 6 Cl py 36 0.381572 6 Cl py - 17 0.237729 2 F py 18 0.212354 2 F pz - 8 -0.198580 1 C py 13 0.196081 2 F py - 28 -0.191805 6 Cl py 14 0.173854 2 F pz - - Vector 14 Occ=2.000000D+00 E=-4.050274D-01 - MO Center= 3.5D-02, 2.7D+00, 6.9D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.538740 2 F px 12 0.438502 2 F px - 18 -0.315973 2 F pz 14 -0.257156 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.009157D-01 - MO Center= 5.6D-02, 2.5D+00, 6.6D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.414409 2 F pz 14 0.337654 2 F pz - 17 -0.316845 2 F py 16 0.289478 2 F px - 13 -0.264416 2 F py 20 0.250516 3 H s - 12 0.236817 2 F px 6 -0.223855 1 C s - - Vector 16 Occ=2.000000D+00 E=-3.895870D-01 - MO Center= 3.4D-01, -1.3D+00, 3.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.486976 6 Cl pz 33 0.482434 6 Cl pz - 35 0.255121 6 Cl px 31 0.252196 6 Cl px - 29 -0.228628 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.890418D-01 - MO Center= 3.5D-01, -1.4D+00, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.494386 6 Cl px 31 0.491175 6 Cl px - 37 -0.267515 6 Cl pz 33 -0.265725 6 Cl pz - 27 -0.232587 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.541647D-01 - MO Center= 1.5D-01, 1.2D+00, 5.3D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.437416 2 F py 36 -0.377965 6 Cl py - 13 0.351815 2 F py 32 -0.335976 6 Cl py - 18 0.230645 2 F pz 14 0.181946 2 F pz - 28 0.161121 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.079260D-01 - MO Center= -1.5D-01, 8.2D-01, -1.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.678675 1 C py 4 0.421676 1 C py - 36 0.295834 6 Cl py 32 0.193711 6 Cl py - 17 0.183909 2 F py 7 -0.178468 1 C px - 9 -0.154419 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.040478D-01 - MO Center= -4.0D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.095483 1 C s 22 -1.405664 4 H s - 24 -1.348407 5 H s 9 -0.541657 1 C pz - 8 -0.348294 1 C py 20 -0.277690 3 H s - 7 -0.232462 1 C px - - Vector 21 Occ=0.000000D+00 E= 3.450017D-01 - MO Center= -4.6D-01, 5.9D-01, -6.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.550794 5 H s 22 1.495481 4 H s - 7 -1.213271 1 C px 9 0.697336 1 C pz - 3 -0.264822 1 C px 8 -0.169220 1 C py - 5 0.152376 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.396202D-01 - MO Center= 2.9D-01, 1.1D+00, 7.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.939085 3 H s 6 -1.517701 1 C s - 9 -1.452747 1 C pz 7 -0.782280 1 C px - 8 -0.595409 1 C py 24 -0.503775 5 H s - 22 -0.466710 4 H s 15 -0.233318 2 F s - 17 0.193137 2 F py 5 -0.174099 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.364893D-01 - MO Center= 4.3D-01, -1.7D+00, 3.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.735734 6 Cl s 34 -1.607525 6 Cl s - 26 -0.411633 6 Cl s 6 -0.340920 1 C s - 32 -0.320676 6 Cl py 36 0.292708 6 Cl py - 20 0.184761 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.199786D-01 - MO Center= 8.6D-02, -6.2D-01, 2.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.960195 1 C pz 33 -0.808824 6 Cl pz - 37 0.703694 6 Cl pz 20 -0.457920 3 H s - 7 0.453670 1 C px 19 -0.401263 3 H s - 8 0.393326 1 C py 32 -0.388747 6 Cl py - 5 -0.349267 1 C pz 36 0.345653 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.352824D-01 - MO Center= 2.4D-01, -8.2D-01, 1.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.925938 6 Cl px 35 -0.829093 6 Cl px - 7 -0.672840 1 C px 33 -0.467116 6 Cl pz - 37 0.419979 6 Cl pz 3 0.303031 1 C px - 9 0.297881 1 C pz 23 -0.295574 5 H s - 21 0.285305 4 H s 27 -0.270406 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.165112D-01 - MO Center= 1.8D-01, -6.8D-01, 1.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.716951 1 C pz 37 -0.709716 6 Cl pz - 33 0.682899 6 Cl pz 36 0.567858 6 Cl py - 32 -0.557682 6 Cl py 35 -0.537319 6 Cl px - 31 0.517167 6 Cl px 8 0.484361 1 C py - 7 0.440912 1 C px 19 -0.411929 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.291869D-01 - MO Center= -1.0D-02, 2.2D-01, 5.1D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.097758 1 C px 35 -0.592154 6 Cl px - 3 -0.589034 1 C px 9 -0.546967 1 C pz - 31 0.543134 6 Cl px 23 0.443722 5 H s - 37 0.377762 6 Cl pz 21 -0.358756 4 H s - 33 -0.350797 6 Cl pz 5 0.308185 1 C pz - - Vector 28 Occ=0.000000D+00 E= 9.323754D-01 - MO Center= 1.8D-02, -4.2D-01, -5.6D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.993645 6 Cl py 9 0.974644 1 C pz - 32 0.902020 6 Cl py 34 -0.495536 6 Cl s - 30 0.440908 6 Cl s 5 -0.436516 1 C pz - 7 0.418368 1 C px 21 0.372409 4 H s - 37 -0.291281 6 Cl pz 23 0.281879 5 H s - - - center of mass - -------------- - x = 0.27657110 y = 0.36243284 z = 0.55415369 - - moments of inertia (a.u.) - ------------------ - 888.141390485709 75.696545673775 -5.189285956144 - 75.696545673775 47.386918285121 -59.842095780907 - -5.189285956144 -59.842095780907 876.853489965123 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.35 1.99 0.45 1.47 1.11 1.33 - 2 F 9 9.73 1.98 0.42 2.46 1.58 3.29 - 3 H 1 0.68 0.54 0.13 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.82 2.00 1.96 5.91 1.06 2.94 0.97 2.98 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.878217 0.000000 8.565355 - 1 0 1 0 -0.742361 0.000000 13.398236 - 1 0 0 1 -1.745504 0.000000 17.495350 - - 2 2 0 0 -19.689457 0.000000 14.241685 - 2 1 1 0 1.231980 0.000000 -33.817494 - 2 1 0 1 -0.365027 0.000000 7.688946 - 2 0 2 0 -47.221753 0.000000 419.279863 - 2 0 1 1 -4.265843 0.000000 33.677221 - 2 0 0 2 -20.925751 0.000000 27.046743 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.369260 1.588699 -0.351271 0.068281 0.081312 0.139747 - 2 F 0.061334 5.349273 1.325163 0.009135 0.009950 0.018472 - 3 H 0.388048 2.170896 1.077364 -0.086073 -0.054265 -0.161292 - 4 H 0.626232 1.308833 -2.077144 -0.003257 -0.018658 0.005153 - 5 H -2.259019 0.913530 -0.411082 0.011877 -0.016918 -0.002678 - 6 Cl 0.674920 -2.862981 0.534551 0.000038 -0.001421 0.000599 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.60718467747154 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + molecular surface = 107.835 angstrom**2 + molecular volume = 66.631 angstrom**3 + G(cav/disp) = 1.399 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -3761,31 +2832,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.43025412 1.23332435 -0.53617475 2.000 - 2 0.42185924 5.54708328 1.99722802 1.720 - 3 0.17527759 2.34491665 0.76866526 1.300 - 4 0.54056834 1.08105631 -2.29615843 1.300 - 5 -2.36672447 0.69400688 -0.63925684 1.300 - 6 0.78152994 -2.43213605 0.80327770 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 28, 475 ) 475 - 3 ( 3, 7 ) 7 - 4 ( 13, 154 ) 154 - 5 ( 14, 150 ) 150 - 6 ( 27, 459 ) 459 - number of -cosmo- surface points = 108 - molecular surface = 91.180 angstrom**2 - molecular volume = 56.435 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -3821,7 +2867,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 8.0s + Forming initial guess at 9.2s Loading old vectors from job with title : @@ -3829,7 +2875,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 8.0s + Starting SCF solution at 9.2s @@ -3842,817 +2888,269 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 108 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 108 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.853D+04 #integrals = 1.752D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6290895486 3.24D-03 1.10D-03 8.1 - 2 -595.6290907505 4.03D-05 2.49D-05 8.1 - 3 -595.6290904668 2.21D-06 1.73D-06 8.2 - 4 -595.6290906710 9.77D-07 5.13D-07 8.3 + 1 -595.6886903509 2.27D-03 6.36D-04 9.2 + 2 -595.6886907557 3.13D-05 1.27D-05 9.4 + 3 -595.6886907624 3.40D-06 1.52D-06 9.6 + 4 -595.6886907542 4.43D-07 2.46D-07 9.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6290906710 - (electrostatic) solvation energy = 595.6290906710 (******** kcal/mol) + sol phase energy = -595.6886907542 + (electrostatic) solvation energy = 595.6886907542 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.629090670969 - One-electron energy = -1001.989052587883 - Two-electron energy = 318.919903995384 - Nuclear repulsion energy = 81.023405223358 - COSMO energy = 6.416652698172 + Total SCF energy = -595.688690754170 + One-electron energy = -999.808245194573 + Two-electron energy = 317.585187081234 + Nuclear repulsion energy = 79.959139491180 + COSMO energy = 6.575227867989 - Time for solution = 0.4s + Time for solution = 0.6s Final eigenvalues ----------------- 1 - 1 -104.0564 - 2 -25.8088 - 3 -11.2328 - 4 -10.4468 - 5 -7.9103 - 6 -7.9080 - 7 -7.9079 - 8 -1.2366 - 9 -1.0525 - 10 -0.9366 - 11 -0.6507 - 12 -0.6145 - 13 -0.4474 - 14 -0.4231 - 15 -0.4210 - 16 -0.3457 - 17 -0.3449 - 18 -0.3306 - 19 0.1198 - 20 0.3041 - 21 0.3428 - 22 0.5002 - 23 0.7296 - 24 0.8060 - 25 0.8166 - 26 0.8806 - 27 0.9331 - 28 0.9341 + 1 -103.9809 + 2 -26.0341 + 3 -11.2318 + 4 -10.3699 + 5 -7.8328 + 6 -7.8326 + 7 -7.8326 + 8 -1.4230 + 9 -0.9693 + 10 -0.9373 + 11 -0.6558 + 12 -0.6095 + 13 -0.5129 + 14 -0.5048 + 15 -0.4871 + 16 -0.3702 + 17 -0.3699 + 18 -0.3643 + 19 0.2012 + 20 0.3115 + 21 0.3575 + 22 0.3863 + 23 0.7349 + 24 0.8453 + 25 0.8567 + 26 0.8954 + 27 0.9254 + 28 0.9426 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.236596D+00 - MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.825827 2 F s 10 -0.252783 2 F s - 11 0.229324 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.052453D+00 - MO Center= 2.0D-01, -6.6D-01, 1.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.478328 6 Cl s 34 0.409133 6 Cl s - 26 -0.384469 6 Cl s 6 0.353287 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.366230D-01 - MO Center= -3.5D-02, 9.4D-02, -6.6D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.547672 1 C s 34 -0.353926 6 Cl s - 30 -0.321103 6 Cl s 26 0.268405 6 Cl s - 2 0.192704 1 C s 1 -0.181692 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.507270D-01 - MO Center= -1.8D-01, 7.6D-01, -1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.323480 1 C pz 19 0.255439 3 H s - 9 0.252056 1 C pz 4 0.213536 1 C py - 3 0.165730 1 C px 8 0.162937 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.144925D-01 - MO Center= -3.1D-01, 5.2D-01, -4.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.342839 1 C px 7 0.262943 1 C px - 21 0.228382 4 H s 23 -0.222812 5 H s - 5 -0.203800 1 C pz 22 0.163690 4 H s - 24 -0.160077 5 H s 9 -0.156907 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.474231D-01 - MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.472611 6 Cl py 36 0.421288 6 Cl py - 28 -0.224189 6 Cl py 8 -0.180067 1 C py - 4 -0.153861 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.230952D-01 - MO Center= 4.0D-01, -1.2D+00, 4.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.475388 6 Cl pz 37 0.448767 6 Cl pz - 31 0.273205 6 Cl px 35 0.258277 6 Cl px - 29 -0.222153 6 Cl pz 32 0.195307 6 Cl py - 36 0.184339 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.209879D-01 - MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.493748 6 Cl px 35 0.466290 6 Cl px - 33 -0.304516 6 Cl pz 37 -0.287352 6 Cl pz - 27 -0.230473 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.457238D-01 - MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.610693 2 F px 12 0.483772 2 F px - 18 -0.202951 2 F pz 14 -0.161452 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.448713D-01 - MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.562679 2 F pz 14 0.443813 2 F pz - 17 -0.237325 2 F py 16 0.200116 2 F px - 13 -0.192514 2 F py 12 0.157833 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.305841D-01 - MO Center= 2.1D-01, 2.7D+00, 9.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.550937 2 F py 13 0.449044 2 F py - 20 -0.339794 3 H s 6 0.314595 1 C s - 18 0.225690 2 F pz 14 0.183859 2 F pz - 9 0.175195 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.198370D-01 - MO Center= -7.0D-02, 1.9D-01, -1.1D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.753962 1 C py 36 0.513511 6 Cl py - 4 0.352992 1 C py 6 -0.332443 1 C s - 34 0.266350 6 Cl s 32 0.261018 6 Cl py - 9 -0.257669 1 C pz 7 -0.244365 1 C px - 37 -0.180714 6 Cl pz 35 -0.164800 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.040836D-01 - MO Center= -4.8D-01, 4.5D-01, -7.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.041248 1 C s 22 -1.386064 4 H s - 24 -1.386023 5 H s 9 -0.636993 1 C pz - 7 -0.331939 1 C px 8 -0.225510 1 C py - 20 -0.160845 3 H s 30 0.151288 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.428010D-01 - MO Center= -4.7D-01, 4.7D-01, -7.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.524741 4 H s 24 -1.528467 5 H s - 7 -1.242482 1 C px 9 0.711778 1 C pz - 3 -0.251838 1 C px 8 -0.163593 1 C py - - Vector 22 Occ=0.000000D+00 E= 5.002001D-01 - MO Center= 1.4D-01, 1.2D+00, 5.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.722747 3 H s 6 -1.412176 1 C s - 9 -1.241282 1 C pz 8 -0.947894 1 C py - 7 -0.595488 1 C px 24 -0.419129 5 H s - 22 -0.398027 4 H s 15 -0.305290 2 F s - 17 0.301418 2 F py 5 -0.176515 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.296375D-01 - MO Center= 5.2D-01, -1.6D+00, 5.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.700494 6 Cl s 34 -1.634749 6 Cl s - 32 -0.413505 6 Cl py 26 -0.391729 6 Cl s - 36 0.322415 6 Cl py 6 -0.273322 1 C s - 20 0.193049 3 H s 8 -0.184063 1 C py - 33 0.173502 6 Cl pz 31 0.153082 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.060288D-01 - MO Center= 2.4D-01, -7.7D-01, 2.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.822435 6 Cl pz 37 -0.701179 6 Cl pz - 32 0.575090 6 Cl py 9 -0.561285 1 C pz - 36 -0.557725 6 Cl py 8 -0.492732 1 C py - 19 0.346761 3 H s 31 0.343770 6 Cl px - 20 0.290823 3 H s 35 -0.283410 6 Cl px - - Vector 25 Occ=0.000000D+00 E= 8.166249D-01 - MO Center= 3.2D-01, -9.3D-01, 3.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.983161 6 Cl px 35 -0.888498 6 Cl px - 33 -0.516779 6 Cl pz 37 0.470681 6 Cl pz - 7 -0.438855 1 C px 27 -0.285223 6 Cl px - 23 -0.235901 5 H s 21 0.232616 4 H s - 3 0.228936 1 C px 9 0.223990 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.805844D-01 - MO Center= 1.2D-01, -5.2D-01, 8.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.000049 6 Cl py 8 0.949126 1 C py - 34 0.952002 6 Cl s 32 -0.711156 6 Cl py - 37 -0.707913 6 Cl pz 30 -0.687463 6 Cl s - 33 0.574285 6 Cl pz 35 -0.535241 6 Cl px - 31 0.423475 6 Cl px 4 -0.409453 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.330774D-01 - MO Center= -5.7D-02, 3.5D-01, -3.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.187793 1 C px 9 -0.677423 1 C pz - 3 -0.624749 1 C px 35 -0.585809 6 Cl px - 31 0.451537 6 Cl px 23 0.444294 5 H s - 21 -0.441042 4 H s 5 0.357695 1 C pz - 37 0.341382 6 Cl pz 33 -0.266839 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.340681D-01 - MO Center= -7.7D-02, 4.5D-02, -1.6D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.273049 1 C pz 7 0.683522 1 C px - 36 -0.671182 6 Cl py 5 -0.584847 1 C pz - 32 0.503474 6 Cl py 8 0.471909 1 C py - 37 -0.448801 6 Cl pz 19 -0.401682 3 H s - 33 0.359965 6 Cl pz 34 -0.350555 6 Cl s - - - center of mass - -------------- - x = 0.41334553 y = 0.56947970 z = 0.83222828 - - moments of inertia (a.u.) - ------------------ - 854.852212022291 45.270167861837 -17.405285301975 - 45.270167861837 81.478761273493 -100.396467870244 - -17.405285301975 -100.396467870244 815.662189789003 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.54 1.99 0.41 1.51 1.20 1.44 - 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.68 0.50 0.18 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.090830 0.000000 12.850339 - 1 0 1 0 -2.891689 0.000000 20.097363 - 1 0 0 1 -2.592181 0.000000 26.246975 - - 2 2 0 0 -19.611754 0.000000 19.020133 - 2 1 1 0 -1.131021 0.000000 -15.083570 - 2 1 0 1 -1.097086 0.000000 20.045889 - 2 0 2 0 -49.413964 0.000000 393.766550 - 2 0 1 1 -8.938995 0.000000 61.405407 - 2 0 0 2 -23.035605 0.000000 54.866353 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.430254 1.233324 -0.536175 0.025161 0.121326 0.072334 - 2 F 0.421859 5.547083 1.997228 0.000481 0.006915 0.001186 - 3 H 0.175278 2.344917 0.768665 -0.035427 -0.088219 -0.082885 - 4 H 0.540568 1.081056 -2.296158 -0.000913 -0.009980 0.005000 - 5 H -2.366724 0.694007 -0.639257 0.008034 -0.010130 0.000633 - 6 Cl 0.781530 -2.432136 0.803278 0.002665 -0.019913 0.003731 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.62909067096871 - neb: sum0a,sum0b,sum0,sum0_old= 0.13306878572406311 0.12801331235230579 0.12801331235230579 0.13306878572406311 1 T 1.0000000000000002E-002 - neb: imax,Gmax= 45 0.15631714290096391 - - neb: Path Energy # 1 - neb: ---------------------------- - neb: 1 -595.76267000745702 - neb: 2 -595.68797661516567 - neb: 3 -595.60718467747154 - neb: 4 -595.62909067096871 - neb: 5 -595.64682393904843 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76267000745702 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.68797661516567 -C -0.162772 1.029293 -0.087283 -F -0.158288 2.725855 0.345637 -H 0.317542 1.056407 0.732716 -H 0.376701 0.813060 -0.983286 -H -1.138404 0.599513 -0.096823 -Cl 0.300739 -1.742924 0.140678 - 6 - energy= -595.60718467747154 -C -0.195404 0.840703 -0.185884 -F 0.032456 2.830712 0.701246 -H 0.205346 1.148788 0.570116 -H 0.331388 0.692605 -1.099177 -H -1.195421 0.483419 -0.217535 -Cl 0.357152 -1.515024 0.282872 - 6 - energy= -595.62909067096871 -C -0.227681 0.652647 -0.283731 -F 0.223238 2.935389 1.056887 -H 0.092753 1.240876 0.406760 -H 0.286056 0.572070 -1.215074 -H -1.252416 0.367252 -0.338280 -Cl 0.413568 -1.287030 0.425076 - 6 - energy= -595.64682393904843 -C -0.260082 0.465317 -0.381633 -F 0.414123 3.040166 1.412717 -H -0.019845 1.332382 0.243257 -H 0.240698 0.451436 -1.331036 -H -1.309431 0.250979 -0.459095 -Cl 0.470054 -1.059075 0.567428 - -@neb -@neb NEB Method -@neb algorithm = 3 (QN Fixed Point - Damped Verlet) -@neb maxiter = 5 -@neb nbeads = 5 -@neb nhist = 10 -@neb natoms = 6 -@neb stepsize = 0.100E-01 -@neb trust = 0.100E+00 -@neb kbeads = 0.100E-02 -@neb Gmax tolerance = 0.450E-03 -@neb Grms tolerance = 0.300E-03 -@neb Xmax tolerance = 0.180E-03 -@neb Xrms tolerance = 0.120E-03 -@neb - -@neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime -@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 1 -595.657250 -595.687977 -595.762670 -595.607185 0.15632 0.03771 0.00038 0.00012 8.9 - ok - - it,converged= 1 F - neb: iteration # 2 - neb: using fixed point - neb: ||,= 5.5826563274087325E-002 8.6551669995412278E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.30799771 1.94569005 -0.16551674 2.000 - 2 -0.29898176 5.15055872 0.65326829 1.720 - 3 0.60053865 1.99591892 1.38536100 1.300 - 4 0.71182321 1.53646223 -1.85850047 1.300 - 5 -2.15158565 1.13288529 -0.18319496 1.300 - 6 0.56845977 -3.29326379 0.26616384 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 179 ) 179 - 2 ( 24, 397 ) 397 - 3 ( 8, 99 ) 99 - 4 ( 9, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 498 ) 498 - number of -cosmo- surface points = 102 - molecular surface = 90.656 angstrom**2 - molecular volume = 56.066 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 9.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 9.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.690D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6882157922 2.07D-03 5.77D-04 8.9 - 2 -595.6882165650 3.49D-05 1.54D-05 9.0 - 3 -595.6882164442 3.33D-06 1.50D-06 9.0 - 4 -595.6882165843 1.32D-06 5.27D-07 9.1 - 5 -595.6882164549 1.95D-06 1.01D-06 9.2 - 6 -595.6882165674 5.82D-07 2.41D-07 9.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6882165674 - (electrostatic) solvation energy = 595.6882165674 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.688216567423 - One-electron energy = -999.740959479010 - Two-electron energy = 317.586877637317 - Nuclear repulsion energy = 79.961772824716 - COSMO energy = 6.504092449555 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9778 - 2 -26.0334 - 3 -11.2310 - 4 -10.3667 - 5 -7.8296 - 6 -7.8294 - 7 -7.8294 - 8 -1.4225 - 9 -0.9674 - 10 -0.9350 - 11 -0.6547 - 12 -0.6088 - 13 -0.5123 - 14 -0.5042 - 15 -0.4862 - 16 -0.3670 - 17 -0.3667 - 18 -0.3613 - 19 0.2024 - 20 0.3121 - 21 0.3582 - 22 0.3870 - 23 0.7377 - 24 0.8476 - 25 0.8595 - 26 0.8982 - 27 0.9270 - 28 0.9436 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.422495D+00 + Vector 8 Occ=2.000000D+00 E=-1.423024D+00 MO Center= -1.6D-01, 2.7D+00, 3.3D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.796041 2 F s 10 -0.249651 2 F s - 11 0.237923 2 F s + 15 0.796070 2 F s 10 -0.249659 2 F s + 11 0.237948 2 F s - Vector 9 Occ=2.000000D+00 E=-9.673532D-01 - MO Center= 2.7D-02, 3.2D-02, 3.4D-02, r^2= 2.7D+00 + Vector 9 Occ=2.000000D+00 E=-9.693180D-01 + MO Center= 4.0D-02, -5.1D-02, 3.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.460208 1 C s 30 0.330992 6 Cl s - 34 0.320349 6 Cl s 26 -0.273836 6 Cl s - 2 0.179618 1 C s 1 -0.165038 1 C s - 15 -0.150274 2 F s + 6 0.448489 1 C s 30 0.344639 6 Cl s + 34 0.334911 6 Cl s 26 -0.285459 6 Cl s + 2 0.175182 1 C s 1 -0.160947 1 C s - Vector 10 Occ=2.000000D+00 E=-9.349534D-01 - MO Center= 1.5D-01, -7.5D-01, 8.9D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.373314D-01 + MO Center= 1.4D-01, -6.7D-01, 8.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.465878 6 Cl s 30 0.445054 6 Cl s - 26 -0.376212 6 Cl s 6 -0.362942 1 C s + 34 0.455626 6 Cl s 30 0.434498 6 Cl s + 6 -0.377369 1 C s 26 -0.367465 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.547484D-01 + Vector 11 Occ=2.000000D+00 E=-6.558473D-01 MO Center= -1.3D-01, 1.2D+00, 2.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.328224 1 C pz 19 0.235819 3 H s - 9 0.227479 1 C pz 3 0.185935 1 C px + 5 0.328305 1 C pz 19 0.236143 3 H s + 9 0.226987 1 C pz 3 0.186371 1 C px - Vector 12 Occ=2.000000D+00 E=-6.088091D-01 + Vector 12 Occ=2.000000D+00 E=-6.095241D-01 MO Center= -2.3D-01, 1.1D+00, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.317232 1 C px 7 0.264644 1 C px - 21 0.208717 4 H s 23 -0.205198 5 H s - 5 -0.190140 1 C pz 16 0.174083 2 F px - 12 0.160145 2 F px 9 -0.158397 1 C pz + 3 0.317287 1 C px 7 0.264074 1 C px + 21 0.209035 4 H s 23 -0.205410 5 H s + 5 -0.190755 1 C pz 16 0.173104 2 F px + 9 -0.158551 1 C pz 12 0.159337 2 F px - Vector 13 Occ=2.000000D+00 E=-5.122502D-01 + Vector 13 Occ=2.000000D+00 E=-5.129383D-01 MO Center= -1.5D-01, 2.5D+00, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.482434 2 F pz 14 0.412293 2 F pz - 16 0.259333 2 F px 12 0.222043 2 F px - 17 0.155630 2 F py 8 -0.151422 1 C py + 18 0.481918 2 F pz 14 0.411849 2 F pz + 16 0.260985 2 F px 12 0.223456 2 F px + 17 0.154683 2 F py 8 -0.151243 1 C py - Vector 14 Occ=2.000000D+00 E=-5.042499D-01 + Vector 14 Occ=2.000000D+00 E=-5.048194D-01 MO Center= -1.8D-01, 2.4D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.498101 2 F px 12 0.425626 2 F px - 18 -0.290267 2 F pz 14 -0.247988 2 F pz + 16 0.498010 2 F px 12 0.425691 2 F px + 18 -0.291279 2 F pz 14 -0.248952 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.862456D-01 - MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-4.871180D-01 + MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.471727 2 F py 13 0.394386 2 F py - 8 -0.167798 1 C py 18 -0.166773 2 F pz - 16 -0.164996 2 F px 5 0.158724 1 C pz - 19 0.150101 3 H s + 17 0.471808 2 F py 13 0.394533 2 F py + 8 -0.168412 1 C py 18 -0.166863 2 F pz + 16 -0.163601 2 F px 5 0.158116 1 C pz - Vector 16 Occ=2.000000D+00 E=-3.670222D-01 + Vector 16 Occ=2.000000D+00 E=-3.701637D-01 MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.550142 6 Cl pz 33 0.523677 6 Cl pz - 29 -0.250357 6 Cl pz 35 0.186577 6 Cl px - 31 0.177618 6 Cl px + 37 0.580787 6 Cl pz 33 0.552934 6 Cl pz + 29 -0.264334 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.666800D-01 + Vector 17 Occ=2.000000D+00 E=-3.699372D-01 MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.546538 6 Cl px 31 0.520750 6 Cl px - 27 -0.248895 6 Cl px 37 -0.186243 6 Cl pz - 33 -0.177401 6 Cl pz + 35 0.577408 6 Cl px 31 0.550036 6 Cl px + 27 -0.262909 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.612939D-01 - MO Center= 2.8D-01, -1.5D+00, 1.5D-01, r^2= 2.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.643143D-01 + MO Center= 2.8D-01, -1.5D+00, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.570789 6 Cl py 32 0.541120 6 Cl py - 28 -0.258646 6 Cl py + 36 0.570533 6 Cl py 32 0.540951 6 Cl py + 28 -0.258549 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.023604D-01 - MO Center= -1.8D-01, 1.4D+00, -4.5D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 2.012468D-01 + MO Center= -1.8D-01, 1.4D+00, -4.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.682250 1 C py 4 0.402847 1 C py - 17 0.404147 2 F py 15 -0.317874 2 F s - 13 0.255554 2 F py 20 0.228496 3 H s - 7 -0.201271 1 C px 9 -0.189343 1 C pz + 8 0.682565 1 C py 4 0.402664 1 C py + 17 0.404272 2 F py 15 -0.317574 2 F s + 13 0.255686 2 F py 20 0.228224 3 H s + 7 -0.200332 1 C px 9 -0.189419 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.121276D-01 + Vector 20 Occ=0.000000D+00 E= 3.114532D-01 MO Center= -2.8D-01, 7.1D-01, -4.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.260327 1 C s 22 -1.309541 4 H s - 24 -1.278893 5 H s 20 -0.720782 3 H s - 8 -0.444699 1 C py 9 -0.283132 1 C pz - 1 -0.155537 1 C s + 6 2.262296 1 C s 22 -1.302696 4 H s + 24 -1.284073 5 H s 20 -0.723945 3 H s + 8 -0.443953 1 C py 9 -0.278804 1 C pz + 1 -0.155605 1 C s - Vector 21 Occ=0.000000D+00 E= 3.581815D-01 - MO Center= -3.8D-01, 7.1D-01, -5.1D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.574923D-01 + MO Center= -3.8D-01, 7.1D-01, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.528773 5 H s 22 1.511338 4 H s - 7 -1.197916 1 C px 9 0.718126 1 C pz - 3 -0.267069 1 C px 8 -0.167402 1 C py - 5 0.158894 1 C pz + 24 -1.525448 5 H s 22 1.514560 4 H s + 7 -1.199493 1 C px 9 0.714971 1 C pz + 3 -0.267514 1 C px 8 -0.166353 1 C py + 5 0.158856 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.870306D-01 - MO Center= 2.9D-01, 1.0D+00, 7.0D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 3.862941D-01 + MO Center= 3.0D-01, 1.0D+00, 7.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.466288 3 H s 9 -1.394757 1 C pz - 6 -0.943721 1 C s 7 -0.796141 1 C px - 24 -0.666761 5 H s 22 -0.620318 4 H s - 8 -0.339555 1 C py 5 -0.213587 1 C pz + 20 2.468894 3 H s 9 -1.397466 1 C pz + 6 -0.943613 1 C s 7 -0.793552 1 C px + 24 -0.664531 5 H s 22 -0.626018 4 H s + 8 -0.339534 1 C py 5 -0.214386 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.376687D-01 + Vector 23 Occ=0.000000D+00 E= 7.349040D-01 MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751845 6 Cl s 34 -1.603701 6 Cl s - 26 -0.420771 6 Cl s 6 -0.368063 1 C s - 4 -0.227380 1 C py 36 0.194387 6 Cl py - 32 -0.192959 6 Cl py 20 0.156379 3 H s + 30 1.752861 6 Cl s 34 -1.604930 6 Cl s + 26 -0.420939 6 Cl s 6 -0.371366 1 C s + 4 -0.227505 1 C py 36 0.190014 6 Cl py + 32 -0.188159 6 Cl py 20 0.158806 3 H s - Vector 24 Occ=0.000000D+00 E= 8.476319D-01 - MO Center= 5.8D-02, -7.1D-01, -4.2D-02, r^2= 3.6D+00 + Vector 24 Occ=0.000000D+00 E= 8.452663D-01 + MO Center= 6.4D-02, -7.4D-01, -3.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.966018 1 C pz 33 -0.880907 6 Cl pz - 37 0.795598 6 Cl pz 7 0.469671 1 C px - 20 -0.415137 3 H s 19 -0.382598 3 H s - 31 -0.363522 6 Cl px 5 -0.349774 1 C pz - 35 0.328901 6 Cl px 29 0.257503 6 Cl pz + 9 0.955640 1 C pz 33 -0.892957 6 Cl pz + 37 0.807313 6 Cl pz 7 0.457829 1 C px + 20 -0.414986 3 H s 19 -0.377546 3 H s + 31 -0.357477 6 Cl px 5 -0.343290 1 C pz + 35 0.323721 6 Cl px 29 0.260957 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.595232D-01 + Vector 25 Occ=0.000000D+00 E= 8.566974D-01 MO Center= 2.3D-01, -1.1D+00, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.979944 6 Cl px 35 -0.896774 6 Cl px - 7 -0.647921 1 C px 33 -0.469282 6 Cl pz - 37 0.429516 6 Cl pz 23 -0.284067 5 H s - 27 -0.285463 6 Cl px 21 0.261538 4 H s - 9 0.253653 1 C pz 3 0.252059 1 C px + 31 0.990172 6 Cl px 35 -0.906680 6 Cl px + 7 -0.639281 1 C px 33 -0.463467 6 Cl pz + 37 0.424496 6 Cl pz 27 -0.288401 6 Cl px + 23 -0.280035 5 H s 21 0.254646 4 H s + 3 0.245836 1 C px 9 0.238830 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.981969D-01 + Vector 26 Occ=0.000000D+00 E= 8.954319D-01 MO Center= 2.2D-01, -1.2D+00, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.034120 6 Cl py 36 -0.932479 6 Cl py - 6 -0.354742 1 C s 4 -0.346984 1 C py - 31 -0.320854 6 Cl px 28 -0.301347 6 Cl py - 33 -0.297704 6 Cl pz 35 0.297602 6 Cl px - 37 0.280348 6 Cl pz 8 0.195854 1 C py + 32 1.037791 6 Cl py 36 -0.936944 6 Cl py + 6 -0.355511 1 C s 4 -0.344717 1 C py + 31 -0.318020 6 Cl px 28 -0.302337 6 Cl py + 33 -0.295888 6 Cl pz 35 0.295083 6 Cl px + 37 0.278674 6 Cl pz 8 0.192940 1 C py - Vector 27 Occ=0.000000D+00 E= 9.270044D-01 - MO Center= -4.7D-02, -3.4D-02, -1.3D-01, r^2= 4.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.253924D-01 + MO Center= -5.4D-02, -4.4D-04, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.069543 1 C pz 7 0.682321 1 C px - 33 0.596051 6 Cl pz 37 -0.592689 6 Cl pz - 5 -0.503490 1 C pz 32 0.385179 6 Cl py - 19 -0.376517 3 H s 36 -0.376025 6 Cl py - 3 -0.337620 1 C px 31 0.331651 6 Cl px + 9 1.083757 1 C pz 7 0.687898 1 C px + 33 0.588002 6 Cl pz 37 -0.585567 6 Cl pz + 5 -0.508243 1 C pz 19 -0.382909 3 H s + 32 0.377492 6 Cl py 36 -0.369498 6 Cl py + 3 -0.339292 1 C px 31 0.325989 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.436279D-01 - MO Center= -3.6D-02, 5.0D-01, 5.8D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.426302D-01 + MO Center= -3.9D-02, 5.3D-01, 5.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.039737 1 C px 9 -0.686621 1 C pz - 3 -0.574792 1 C px 35 -0.496447 6 Cl px - 31 0.487592 6 Cl px 21 -0.445524 4 H s - 23 0.416610 5 H s 5 0.374381 1 C pz - 37 0.334002 6 Cl pz 33 -0.329310 6 Cl pz + 7 1.047849 1 C px 9 -0.688663 1 C pz + 3 -0.577812 1 C px 35 -0.487032 6 Cl px + 31 0.477188 6 Cl px 21 -0.448604 4 H s + 23 0.420359 5 H s 5 0.375014 1 C pz + 37 0.326258 6 Cl pz 33 -0.320959 6 Cl pz center of mass -------------- - x = 0.13996731 y = 0.15568441 z = 0.27642592 + x = 0.13992394 y = 0.15554195 z = 0.27633121 moments of inertia (a.u.) ------------------ - 945.787204653078 103.561734054782 0.574876583397 - 103.561734054782 29.416014959070 -26.138107996775 - 0.574876583397 -26.138107996775 953.020721918063 + 945.954901451995 103.556136231326 0.586286007405 + 103.556136231326 29.396994296888 -26.186272044731 + 0.586286007405 -26.186272044731 953.190998071617 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.31 1.99 0.41 1.50 1.08 1.34 + 1 C 6 6.31 1.99 0.41 1.50 1.08 1.33 2 F 9 9.50 1.98 0.44 2.43 1.55 3.09 3 H 1 0.72 0.55 0.17 4 H 1 0.75 0.48 0.27 5 H 1 0.75 0.48 0.26 - 6 Cl 17 17.96 2.00 1.96 5.91 1.05 2.94 0.99 3.12 + 6 Cl 17 17.96 2.00 1.96 5.91 1.04 2.94 0.99 3.12 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -4661,19 +3159,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.543358 0.000000 4.285770 - 1 0 1 0 1.435516 0.000000 6.708951 - 1 0 0 1 -0.683010 0.000000 8.754765 + 1 1 0 0 -0.542965 0.000000 4.284353 + 1 0 1 0 1.438066 0.000000 6.704158 + 1 0 0 1 -0.683351 0.000000 8.751635 - 2 2 0 0 -20.136961 0.000000 12.363837 - 2 1 1 0 2.620761 0.000000 -49.425596 - 2 1 0 1 -0.040709 0.000000 1.023392 - 2 0 2 0 -43.095312 0.000000 453.471361 - 2 0 1 1 -0.744629 0.000000 13.150707 - 2 0 0 2 -20.023267 0.000000 10.616354 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.136636 0.000000 12.358421 + 2 1 1 0 2.617095 0.000000 -49.423590 + 2 1 0 1 -0.041376 0.000000 1.016231 + 2 0 2 0 -43.077177 0.000000 453.555729 + 2 0 1 1 -0.745731 0.000000 13.172505 + 2 0 0 2 -20.021415 0.000000 10.607599 NWChem Gradients Module ----------------------- @@ -4690,42 +3185,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.307998 1.945690 -0.165517 0.045708 -0.065219 0.065120 - 2 F -0.298982 5.150559 0.653268 0.017059 0.050539 0.041428 - 3 H 0.600539 1.995919 1.385361 -0.066583 0.037264 -0.104760 - 4 H 0.711823 1.536462 -1.858500 -0.003484 -0.016405 0.002369 - 5 H -2.151586 1.132885 -0.183195 0.008334 -0.014166 -0.004333 - 6 Cl 0.568460 -3.293264 0.266164 -0.001035 0.007987 0.000176 + 1 C -0.307604 1.945085 -0.164940 0.047322 -0.065610 0.066115 + 2 F -0.299114 5.151127 0.653160 0.016483 0.050190 0.041417 + 3 H 0.600067 1.996321 1.384632 -0.067165 0.037195 -0.105846 + 4 H 0.711863 1.536459 -1.858143 -0.003569 -0.016304 0.002383 + 5 H -2.151270 1.132917 -0.182970 0.008022 -0.014293 -0.004342 + 6 Cl 0.568315 -3.293658 0.265842 -0.001092 0.008822 0.000273 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.68821656742318 + neb: final energy -595.68869075417047 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36926803 1.58870959 -0.35128671 2.000 + 2 0.06133490 5.34928051 1.32517217 1.720 + 3 0.38805137 2.17089312 1.07736734 1.300 + 4 0.62623435 1.30883312 -2.07714304 1.300 + 5 -2.25901916 0.91353006 -0.41108137 1.300 + 6 0.67492308 -2.86299497 0.53455256 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.715 angstrom**2 + molecular volume = 67.437 angstrom**3 + G(cav/disp) = 1.404 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -4734,31 +3255,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36920244 1.58797058 -0.35164442 2.000 - 2 0.06128547 5.34919557 1.32505686 1.720 - 3 0.38857307 2.17128170 1.07833398 1.300 - 4 0.62632869 1.30904337 -2.07747884 1.300 - 5 -2.25967205 0.91362444 -0.41128383 1.300 - 6 0.67494376 -2.86286423 0.53459722 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 192 ) 192 - 2 ( 26, 438 ) 438 - 3 ( 8, 45 ) 45 - 4 ( 11, 146 ) 146 - 5 ( 14, 141 ) 141 - 6 ( 28, 480 ) 480 - number of -cosmo- surface points = 109 - molecular surface = 91.147 angstrom**2 - molecular volume = 56.479 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -4802,7 +3298,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 9.9s + Starting SCF solution at 10.0s @@ -4816,43 +3312,462 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.898D+04 #integrals = 1.759D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6075320431 2.12D-03 6.21D-04 9.9 - 2 -595.6075329295 5.51D-05 4.10D-05 10.0 - 3 -595.6075325498 5.38D-06 3.55D-06 10.1 - 4 -595.6075327027 1.02D-06 5.84D-07 10.1 - 5 -595.6075327059 1.73D-06 1.32D-06 10.2 - 6 -595.6075326954 6.65D-07 2.74D-07 10.3 + 1 -595.6076057986 4.49D-03 1.29D-03 10.0 + 2 -595.6076073049 7.37D-05 4.87D-05 10.1 + 3 -595.6076073078 1.28D-05 8.51D-06 10.3 + 4 -595.6076073120 2.32D-06 1.53D-06 10.5 + 5 -595.6076073093 4.25D-07 2.78D-07 10.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6075326954 - (electrostatic) solvation energy = 595.6075326954 (******** kcal/mol) + sol phase energy = -595.6076073093 + (electrostatic) solvation energy = 595.6076073093 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.607532695433 - One-electron energy = -1000.649558015449 - Two-electron energy = 318.287824381597 - Nuclear repulsion energy = 80.299214211740 - COSMO energy = 6.454986726680 + Total SCF energy = -595.607607309276 + One-electron energy = -1000.705927454751 + Two-electron energy = 318.289939149099 + Nuclear repulsion energy = 80.301685922951 + COSMO energy = 6.506695073424 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0112 + 2 -25.8872 + 3 -11.2505 + 4 -10.4004 + 5 -7.8636 + 6 -7.8625 + 7 -7.8625 + 8 -1.3010 + 9 -1.0089 + 10 -0.9469 + 11 -0.6799 + 12 -0.6215 + 13 -0.4211 + 14 -0.4060 + 15 -0.4018 + 16 -0.3914 + 17 -0.3911 + 18 -0.3554 + 19 0.1072 + 20 0.3032 + 21 0.3441 + 22 0.4385 + 23 0.7348 + 24 0.8183 + 25 0.8335 + 26 0.9149 + 27 0.9283 + 28 0.9310 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.300965D+00 + MO Center= 3.1D-02, 2.8D+00, 6.9D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.816592 2 F s 10 -0.251622 2 F s + 11 0.232187 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.008898D+00 + MO Center= 7.5D-02, -2.7D-01, 5.3D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.428171 1 C s 30 0.387842 6 Cl s + 34 0.352040 6 Cl s 26 -0.315898 6 Cl s + 2 0.168108 1 C s 1 -0.153066 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.469420D-01 + MO Center= 1.1D-01, -3.8D-01, 9.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.433439 6 Cl s 6 0.427134 1 C s + 30 -0.406508 6 Cl s 26 0.343555 6 Cl s + 2 0.173002 1 C s 1 -0.152515 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.799227D-01 + MO Center= -1.6D-01, 9.2D-01, -8.8D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.355421 1 C pz 19 0.258431 3 H s + 9 0.246203 1 C pz 3 0.194829 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.214812D-01 + MO Center= -2.8D-01, 7.2D-01, -3.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.351885 1 C px 7 0.257531 1 C px + 21 0.233822 4 H s 23 -0.228770 5 H s + 5 -0.211225 1 C pz 22 0.165225 4 H s + 24 -0.162168 5 H s 9 -0.155422 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.211425D-01 + MO Center= 1.8D-01, 1.2D-01, 3.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.405961 6 Cl py 36 0.384849 6 Cl py + 17 0.236962 2 F py 18 0.206221 2 F pz + 8 -0.196601 1 C py 13 0.195532 2 F py + 28 -0.193138 6 Cl py 14 0.169000 2 F pz + + Vector 14 Occ=2.000000D+00 E=-4.060058D-01 + MO Center= 3.6D-02, 2.7D+00, 6.9D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.542360 2 F px 12 0.441319 2 F px + 18 -0.309632 2 F pz 14 -0.252042 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.018227D-01 + MO Center= 6.0D-02, 2.4D+00, 6.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.417490 2 F pz 14 0.340254 2 F pz + 17 -0.315529 2 F py 16 0.280102 2 F px + 13 -0.263190 2 F py 20 0.249576 3 H s + 12 0.229153 2 F px 6 -0.223698 1 C s + + Vector 16 Occ=2.000000D+00 E=-3.914209D-01 + MO Center= 3.3D-01, -1.2D+00, 3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.518467 6 Cl pz 33 0.513440 6 Cl pz + 29 -0.243329 6 Cl pz 35 0.177990 6 Cl px + 31 0.175490 6 Cl px + + Vector 17 Occ=2.000000D+00 E=-3.910959D-01 + MO Center= 3.5D-01, -1.4D+00, 2.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.526209 6 Cl px 31 0.522189 6 Cl px + 27 -0.247336 6 Cl px 37 -0.192492 6 Cl pz + 33 -0.191164 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-3.553878D-01 + MO Center= 1.5D-01, 1.2D+00, 5.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.439134 2 F py 36 -0.375296 6 Cl py + 13 0.353234 2 F py 32 -0.333372 6 Cl py + 18 0.232517 2 F pz 14 0.183605 2 F pz + 28 0.159854 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 1.071872D-01 + MO Center= -1.5D-01, 8.2D-01, -1.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.678716 1 C py 4 0.422056 1 C py + 36 0.294935 6 Cl py 32 0.193538 6 Cl py + 17 0.183870 2 F py 7 -0.178911 1 C px + 9 -0.153203 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.031796D-01 + MO Center= -4.2D-01, 5.6D-01, -6.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.096774 1 C s 22 -1.387930 4 H s + 24 -1.365151 5 H s 9 -0.532642 1 C pz + 8 -0.349093 1 C py 20 -0.279779 3 H s + 7 -0.245216 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.441008D-01 + MO Center= -4.4D-01, 5.9D-01, -6.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.534892 5 H s 22 1.511079 4 H s + 7 -1.209909 1 C px 9 0.703451 1 C pz + 3 -0.264694 1 C px 8 -0.165214 1 C py + 5 0.153848 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.385137D-01 + MO Center= 2.9D-01, 1.1D+00, 7.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.939139 3 H s 6 -1.516524 1 C s + 9 -1.453604 1 C pz 7 -0.782189 1 C px + 8 -0.595734 1 C py 24 -0.504407 5 H s + 22 -0.467619 4 H s 15 -0.233267 2 F s + 17 0.193155 2 F py 5 -0.173723 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.348004D-01 + MO Center= 4.3D-01, -1.7D+00, 3.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.737138 6 Cl s 34 -1.609050 6 Cl s + 26 -0.411919 6 Cl s 6 -0.341018 1 C s + 32 -0.319968 6 Cl py 36 0.291774 6 Cl py + 20 0.183895 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.183437D-01 + MO Center= 8.7D-02, -6.2D-01, 2.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.960126 1 C pz 33 -0.817332 6 Cl pz + 37 0.711669 6 Cl pz 20 -0.455976 3 H s + 7 0.444303 1 C px 19 -0.398984 3 H s + 8 0.390035 1 C py 32 -0.382997 6 Cl py + 5 -0.349576 1 C pz 36 0.340383 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.335194D-01 + MO Center= 2.4D-01, -8.3D-01, 1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.934694 6 Cl px 35 -0.837619 6 Cl px + 7 -0.669786 1 C px 33 -0.460066 6 Cl pz + 37 0.414043 6 Cl pz 3 0.299937 1 C px + 23 -0.294546 5 H s 9 0.284324 1 C pz + 21 0.280106 4 H s 27 -0.272924 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 9.148929D-01 + MO Center= 1.8D-01, -6.9D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.711056 1 C pz 37 -0.708391 6 Cl pz + 33 0.681147 6 Cl pz 36 0.597186 6 Cl py + 32 -0.584899 6 Cl py 35 -0.522806 6 Cl px + 31 0.503153 6 Cl px 8 0.485061 1 C py + 7 0.413297 1 C px 19 -0.409851 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.282793D-01 + MO Center= -5.9D-03, 2.3D-01, 4.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.123460 1 C px 3 -0.600848 1 C px + 35 -0.595512 6 Cl px 31 0.545597 6 Cl px + 9 -0.505758 1 C pz 23 0.453694 5 H s + 21 -0.351050 4 H s 37 0.351677 6 Cl pz + 33 -0.325685 6 Cl pz 5 0.289522 1 C pz + + Vector 28 Occ=0.000000D+00 E= 9.309622D-01 + MO Center= 1.2D-02, -4.0D-01, -5.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.004706 1 C pz 36 -0.976129 6 Cl py + 32 0.885562 6 Cl py 34 -0.485506 6 Cl s + 5 -0.451851 1 C pz 30 0.431797 6 Cl s + 7 0.394676 1 C px 21 0.380185 4 H s + 37 -0.315949 6 Cl pz 33 0.292323 6 Cl pz + + + center of mass + -------------- + x = 0.27657137 y = 0.36242956 z = 0.55415423 + + moments of inertia (a.u.) + ------------------ + 888.146927831444 75.697181791059 -5.189487843298 + 75.697181791059 47.387746894963 -59.842654651397 + -5.189487843298 -59.842654651397 876.858601302408 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.35 1.99 0.45 1.47 1.11 1.33 + 2 F 9 9.73 1.98 0.42 2.46 1.58 3.29 + 3 H 1 0.68 0.54 0.13 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.82 2.00 1.96 5.91 1.06 2.94 0.97 2.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.874688 0.000000 8.565365 + 1 0 1 0 -0.733935 0.000000 13.398124 + 1 0 0 1 -1.747248 0.000000 17.495366 + + 2 2 0 0 -19.696265 0.000000 14.241792 + 2 1 1 0 1.234671 0.000000 -33.817831 + 2 1 0 1 -0.366875 0.000000 7.689055 + 2 0 2 0 -47.220421 0.000000 419.282148 + 2 0 1 1 -4.274356 0.000000 33.677422 + 2 0 0 2 -20.923790 0.000000 27.047067 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.369268 1.588710 -0.351287 0.069548 0.080411 0.141609 + 2 F 0.061335 5.349281 1.325172 0.008998 0.009202 0.017456 + 3 H 0.388051 2.170893 1.077367 -0.086298 -0.053960 -0.161657 + 4 H 0.626234 1.308833 -2.077143 -0.003422 -0.018597 0.005111 + 5 H -2.259019 0.913530 -0.411081 0.011408 -0.016966 -0.002980 + 6 Cl 0.674923 -2.862995 0.534553 -0.000234 -0.000090 0.000461 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.60760730927620 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.43028388 1.23336958 -0.53620515 2.000 + 2 0.42188796 5.54710633 1.99724585 1.720 + 3 0.17527137 2.34491694 0.76866105 1.300 + 4 0.54056606 1.08105650 -2.29615527 1.300 + 5 -2.36671866 0.69399914 -0.63925828 1.300 + 6 0.78153367 -2.43219706 0.80329275 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 104.585 angstrom**2 + molecular volume = 64.747 angstrom**3 + G(cav/disp) = 1.383 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 10.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 10.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6291688925 3.22D-03 1.10D-03 10.9 + 2 -595.6291696515 4.46D-05 3.11D-05 11.0 + 3 -595.6291696524 8.57D-06 7.40D-06 11.2 + 4 -595.6291696560 1.91D-06 1.69D-06 11.3 + 5 -595.6291696560 4.25D-07 3.73D-07 11.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6291696560 + (electrostatic) solvation energy = 595.6291696560 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.629169655978 + One-electron energy = -1002.016302741234 + Two-electron energy = 318.916252301772 + Nuclear repulsion energy = 81.022342461674 + COSMO energy = 6.448538321810 Time for solution = 0.6s @@ -4861,245 +3776,245 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -104.0094 - 2 -25.8863 - 3 -11.2494 - 4 -10.3986 - 5 -7.8618 - 6 -7.8607 - 7 -7.8607 - 8 -1.3001 - 9 -1.0073 - 10 -0.9454 - 11 -0.6785 - 12 -0.6204 - 13 -0.4198 - 14 -0.4049 - 15 -0.4008 - 16 -0.3896 - 17 -0.3891 - 18 -0.3541 - 19 0.1080 - 20 0.3040 - 21 0.3450 - 22 0.4394 - 23 0.7365 - 24 0.8201 - 25 0.8353 - 26 0.9167 - 27 0.9293 - 28 0.9324 + 1 -104.0574 + 2 -25.8096 + 3 -11.2339 + 4 -10.4478 + 5 -7.9113 + 6 -7.9089 + 7 -7.9089 + 8 -1.2375 + 9 -1.0534 + 10 -0.9376 + 11 -0.6515 + 12 -0.6158 + 13 -0.4483 + 14 -0.4240 + 15 -0.4221 + 16 -0.3468 + 17 -0.3457 + 18 -0.3314 + 19 0.1189 + 20 0.3028 + 21 0.3417 + 22 0.5000 + 23 0.7287 + 24 0.8052 + 25 0.8155 + 26 0.8796 + 27 0.9320 + 28 0.9333 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.300054D+00 - MO Center= 3.1D-02, 2.8D+00, 6.9D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.237459D+00 + MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.816567 2 F s 10 -0.251616 2 F s - 11 0.232182 2 F s + 15 0.825883 2 F s 10 -0.252789 2 F s + 11 0.229311 2 F s - Vector 9 Occ=2.000000D+00 E=-1.007306D+00 - MO Center= 7.3D-02, -2.5D-01, 5.1D-02, r^2= 2.2D+00 + Vector 9 Occ=2.000000D+00 E=-1.053422D+00 + MO Center= 2.0D-01, -6.6D-01, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.430867 1 C s 30 0.385757 6 Cl s - 34 0.349555 6 Cl s 26 -0.314051 6 Cl s - 2 0.168988 1 C s 1 -0.153913 1 C s + 30 0.478358 6 Cl s 34 0.409273 6 Cl s + 26 -0.384517 6 Cl s 6 0.353071 1 C s - Vector 10 Occ=2.000000D+00 E=-9.454032D-01 - MO Center= 1.2D-01, -3.9D-01, 9.4D-02, r^2= 2.6D+00 + Vector 10 Occ=2.000000D+00 E=-9.375910D-01 + MO Center= -3.6D-02, 9.4D-02, -6.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.435190 6 Cl s 6 0.424801 1 C s - 30 -0.408700 6 Cl s 26 0.345278 6 Cl s - 2 0.171994 1 C s 1 -0.151627 1 C s + 6 0.547737 1 C s 34 -0.353840 6 Cl s + 30 -0.321013 6 Cl s 26 0.268335 6 Cl s + 2 0.192749 1 C s 1 -0.181709 1 C s - Vector 11 Occ=2.000000D+00 E=-6.784768D-01 - MO Center= -1.6D-01, 9.2D-01, -9.0D-02, r^2= 1.2D+00 + Vector 11 Occ=2.000000D+00 E=-6.514866D-01 + MO Center= -1.8D-01, 7.6D-01, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.356059 1 C pz 19 0.258338 3 H s - 9 0.246392 1 C pz 3 0.193579 1 C px + 5 0.323204 1 C pz 19 0.255480 3 H s + 9 0.251627 1 C pz 4 0.213821 1 C py + 3 0.166477 1 C px 8 0.163372 1 C py - Vector 12 Occ=2.000000D+00 E=-6.204355D-01 - MO Center= -2.9D-01, 7.2D-01, -3.8D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-6.157610D-01 + MO Center= -3.1D-01, 5.2D-01, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.352584 1 C px 7 0.259141 1 C px - 21 0.233086 4 H s 23 -0.229096 5 H s - 5 -0.209801 1 C pz 22 0.165340 4 H s - 24 -0.161149 5 H s 9 -0.154128 1 C pz + 3 0.342289 1 C px 7 0.261775 1 C px + 21 0.228828 4 H s 23 -0.222674 5 H s + 5 -0.204405 1 C pz 22 0.164085 4 H s + 24 -0.161081 5 H s 9 -0.157697 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.198368D-01 - MO Center= 1.7D-01, 1.5D-01, 3.3D-01, r^2= 4.9D+00 + Vector 13 Occ=2.000000D+00 E=-4.483218D-01 + MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.403456 6 Cl py 36 0.381851 6 Cl py - 17 0.237675 2 F py 18 0.211904 2 F pz - 8 -0.198467 1 C py 13 0.196035 2 F py - 28 -0.191938 6 Cl py 14 0.173487 2 F pz + 32 0.471962 6 Cl py 36 0.420468 6 Cl py + 28 -0.223865 6 Cl py 8 -0.180258 1 C py + 4 -0.153833 1 C py - Vector 14 Occ=2.000000D+00 E=-4.049456D-01 - MO Center= 3.5D-02, 2.7D+00, 6.9D-01, r^2= 7.7D-01 + Vector 14 Occ=2.000000D+00 E=-4.240371D-01 + MO Center= 4.0D-01, -1.2D+00, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.538713 2 F px 12 0.438459 2 F px - 18 -0.315941 2 F pz 14 -0.257118 2 F pz + 33 0.483064 6 Cl pz 37 0.456074 6 Cl pz + 31 0.259448 6 Cl px 35 0.245185 6 Cl px + 29 -0.225735 6 Cl pz 32 0.195533 6 Cl py + 36 0.184207 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.008336D-01 - MO Center= 5.7D-02, 2.5D+00, 6.6D-01, r^2= 1.9D+00 + Vector 15 Occ=2.000000D+00 E=-4.220988D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.414375 2 F pz 14 0.337609 2 F pz - 17 -0.316208 2 F py 16 0.289346 2 F px - 13 -0.263875 2 F py 20 0.250153 3 H s - 12 0.236696 2 F px 6 -0.223560 1 C s + 31 0.500508 6 Cl px 35 0.472991 6 Cl px + 33 -0.291777 6 Cl pz 37 -0.275444 6 Cl pz + 27 -0.233655 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.896049D-01 - MO Center= 3.4D-01, -1.2D+00, 3.1D-01, r^2= 2.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.467840D-01 + MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.487318 6 Cl pz 33 0.482795 6 Cl pz - 35 0.253674 6 Cl px 31 0.250765 6 Cl px - 29 -0.228796 6 Cl pz + 16 0.583749 2 F px 12 0.462340 2 F px + 18 -0.267105 2 F pz 14 -0.211892 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.890694D-01 - MO Center= 3.5D-01, -1.4D+00, 2.8D-01, r^2= 1.6D+00 + Vector 17 Occ=2.000000D+00 E=-3.456543D-01 + MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.494982 6 Cl px 31 0.491792 6 Cl px - 37 -0.266237 6 Cl pz 33 -0.264474 6 Cl pz - 27 -0.232877 6 Cl px + 18 0.534187 2 F pz 14 0.421176 2 F pz + 16 0.267979 2 F px 17 -0.235923 2 F py + 12 0.211686 2 F px 13 -0.191491 2 F py - Vector 18 Occ=2.000000D+00 E=-3.541154D-01 - MO Center= 1.5D-01, 1.2D+00, 5.3D-01, r^2= 5.2D+00 + Vector 18 Occ=2.000000D+00 E=-3.314147D-01 + MO Center= 2.1D-01, 2.7D+00, 9.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.437824 2 F py 36 -0.377638 6 Cl py - 13 0.352128 2 F py 32 -0.335647 6 Cl py - 18 0.230552 2 F pz 14 0.181866 2 F pz - 28 0.160963 6 Cl py + 17 0.549656 2 F py 13 0.447988 2 F py + 20 -0.338130 3 H s 6 0.313495 1 C s + 18 0.228197 2 F pz 14 0.185868 2 F pz + 9 0.174501 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.079726D-01 - MO Center= -1.5D-01, 8.2D-01, -1.0D-01, r^2= 2.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.188925D-01 + MO Center= -7.0D-02, 1.9D-01, -1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.678919 1 C py 4 0.421687 1 C py - 36 0.296083 6 Cl py 32 0.193800 6 Cl py - 17 0.183776 2 F py 7 -0.178394 1 C px - 9 -0.154256 1 C pz + 8 0.754140 1 C py 36 0.513460 6 Cl py + 4 0.353020 1 C py 6 -0.333659 1 C s + 34 0.266408 6 Cl s 32 0.261061 6 Cl py + 9 -0.256987 1 C pz 7 -0.244057 1 C px + 37 -0.180691 6 Cl pz 35 -0.164646 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.039948D-01 - MO Center= -4.0D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.028386D-01 + MO Center= -4.9D-01, 4.4D-01, -7.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.095511 1 C s 22 -1.404022 4 H s - 24 -1.349279 5 H s 9 -0.540517 1 C pz - 8 -0.347470 1 C py 20 -0.278454 3 H s - 7 -0.233427 1 C px + 6 2.039158 1 C s 24 -1.390408 5 H s + 22 -1.382349 4 H s 9 -0.636973 1 C pz + 7 -0.335642 1 C px 8 -0.226868 1 C py + 20 -0.157209 3 H s 30 0.151410 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.450028D-01 - MO Center= -4.5D-01, 5.9D-01, -6.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.417304D-01 + MO Center= -4.7D-01, 4.7D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.549132 5 H s 22 1.497281 4 H s - 7 -1.213243 1 C px 9 0.697987 1 C pz - 3 -0.264764 1 C px 8 -0.168831 1 C py - 5 0.152460 1 C pz + 22 1.528204 4 H s 24 -1.524397 5 H s + 7 -1.241090 1 C px 9 0.713260 1 C pz + 3 -0.252040 1 C px 8 -0.162813 1 C py - Vector 22 Occ=0.000000D+00 E= 4.394330D-01 - MO Center= 2.9D-01, 1.1D+00, 7.3D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 5.000388D-01 + MO Center= 1.4D-01, 1.2D+00, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.934051 3 H s 6 -1.512912 1 C s - 9 -1.451420 1 C pz 7 -0.781056 1 C px - 8 -0.595038 1 C py 24 -0.503444 5 H s - 22 -0.467153 4 H s 15 -0.233363 2 F s - 17 0.193221 2 F py 5 -0.174317 1 C pz + 20 2.722967 3 H s 6 -1.414711 1 C s + 9 -1.241350 1 C pz 8 -0.947651 1 C py + 7 -0.594936 1 C px 24 -0.417813 5 H s + 22 -0.395848 4 H s 15 -0.305264 2 F s + 17 0.301200 2 F py 5 -0.175529 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.364848D-01 - MO Center= 4.3D-01, -1.7D+00, 3.6D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 7.287114D-01 + MO Center= 5.2D-01, -1.6D+00, 5.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.735797 6 Cl s 34 -1.607639 6 Cl s - 26 -0.411635 6 Cl s 6 -0.339752 1 C s - 32 -0.320880 6 Cl py 36 0.292806 6 Cl py - 20 0.183523 3 H s + 30 1.701070 6 Cl s 34 -1.635439 6 Cl s + 32 -0.413886 6 Cl py 26 -0.391839 6 Cl s + 36 0.322576 6 Cl py 6 -0.273377 1 C s + 20 0.193553 3 H s 8 -0.184066 1 C py + 33 0.173376 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.200510D-01 - MO Center= 8.7D-02, -6.2D-01, 2.3D-02, r^2= 3.1D+00 + Vector 24 Occ=0.000000D+00 E= 8.052379D-01 + MO Center= 2.4D-01, -7.7D-01, 2.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.957787 1 C pz 33 -0.810394 6 Cl pz - 37 0.705198 6 Cl pz 20 -0.455213 3 H s - 7 0.451324 1 C px 19 -0.400510 3 H s - 8 0.392036 1 C py 32 -0.388415 6 Cl py - 5 -0.348950 1 C pz 36 0.345451 6 Cl py + 33 0.830148 6 Cl pz 37 -0.708617 6 Cl pz + 32 0.571347 6 Cl py 9 -0.562619 1 C pz + 36 -0.553989 6 Cl py 8 -0.489978 1 C py + 19 0.345519 3 H s 31 0.333362 6 Cl px + 20 0.289279 3 H s 35 -0.274314 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.352666D-01 - MO Center= 2.4D-01, -8.2D-01, 1.9D-01, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.155182D-01 + MO Center= 3.2D-01, -9.3D-01, 3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.926600 6 Cl px 35 -0.829708 6 Cl px - 7 -0.672396 1 C px 33 -0.466423 6 Cl pz - 37 0.419359 6 Cl pz 3 0.302864 1 C px - 9 0.297366 1 C pz 23 -0.295344 5 H s - 21 0.285042 4 H s 27 -0.270596 6 Cl px + 31 0.988909 6 Cl px 35 -0.893749 6 Cl px + 33 -0.505705 6 Cl pz 37 0.460809 6 Cl pz + 7 -0.442138 1 C px 27 -0.286893 6 Cl px + 23 -0.237375 5 H s 3 0.229645 1 C px + 21 0.230621 4 H s 9 0.215046 1 C pz - Vector 26 Occ=0.000000D+00 E= 9.166539D-01 - MO Center= 1.8D-01, -6.8D-01, 1.0D-01, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 8.795911D-01 + MO Center= 1.2D-01, -5.2D-01, 8.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.710368 1 C pz 37 -0.706852 6 Cl pz - 33 0.679936 6 Cl pz 36 0.576847 6 Cl py - 32 -0.565785 6 Cl py 35 -0.536684 6 Cl px - 31 0.516363 6 Cl px 8 0.485684 1 C py - 7 0.436884 1 C px 19 -0.411396 3 H s + 36 1.002887 6 Cl py 8 0.949608 1 C py + 34 0.951396 6 Cl s 32 -0.713813 6 Cl py + 37 -0.707132 6 Cl pz 30 -0.686641 6 Cl s + 33 0.573586 6 Cl pz 35 -0.532026 6 Cl px + 31 0.420062 6 Cl px 4 -0.409817 1 C py - Vector 27 Occ=0.000000D+00 E= 9.292834D-01 - MO Center= -1.0D-02, 2.2D-01, 5.1D-02, r^2= 3.5D+00 + Vector 27 Occ=0.000000D+00 E= 9.320141D-01 + MO Center= -6.4D-02, 3.5D-01, -2.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.096788 1 C px 35 -0.592582 6 Cl px - 3 -0.588637 1 C px 9 -0.551784 1 C pz - 31 0.543400 6 Cl px 23 0.442286 5 H s - 37 0.378514 6 Cl pz 21 -0.360965 4 H s - 33 -0.351385 6 Cl pz 5 0.310178 1 C pz + 7 1.175837 1 C px 9 -0.700227 1 C pz + 3 -0.618545 1 C px 35 -0.582253 6 Cl px + 31 0.448541 6 Cl px 21 -0.445674 4 H s + 23 0.440443 5 H s 5 0.368451 1 C pz + 37 0.348805 6 Cl pz 33 -0.272674 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.323563D-01 - MO Center= 1.6D-02, -4.1D-01, -5.9D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.333077D-01 + MO Center= -7.2D-02, 4.7D-02, -1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.989742 6 Cl py 9 0.978253 1 C pz - 32 0.897967 6 Cl py 34 -0.493361 6 Cl s - 5 -0.438207 1 C pz 30 0.438743 6 Cl s - 7 0.427945 1 C px 21 0.370198 4 H s - 37 -0.294689 6 Cl pz 23 0.284397 5 H s + 9 1.260515 1 C pz 7 0.704370 1 C px + 36 -0.670332 6 Cl py 5 -0.578307 1 C pz + 32 0.503149 6 Cl py 8 0.476538 1 C py + 37 -0.442586 6 Cl pz 19 -0.401725 3 H s + 33 0.354745 6 Cl pz 34 -0.348120 6 Cl s center of mass -------------- - x = 0.27657911 y = 0.36235402 z = 0.55408915 + x = 0.41335011 y = 0.56946288 z = 0.83223549 moments of inertia (a.u.) ------------------ - 888.089054032491 75.694780941876 -5.193071215710 - 75.694780941876 47.398762675886 -59.829011996410 - -5.193071215710 -59.829011996410 876.796681576982 + 854.871840703510 45.269310844482 -17.406914553537 + 45.269310844482 81.481181182085 -100.396166244205 + -17.406914553537 -100.396166244205 815.680754147529 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.35 1.99 0.45 1.47 1.11 1.33 - 2 F 9 9.73 1.98 0.42 2.46 1.58 3.29 - 3 H 1 0.68 0.54 0.13 + 1 C 6 6.54 1.99 0.41 1.51 1.20 1.43 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.68 0.50 0.18 4 H 1 0.71 0.48 0.23 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.82 2.00 1.96 5.91 1.06 2.94 0.97 2.98 + 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -5108,19 +4023,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.877966 0.000000 8.565628 - 1 0 1 0 -0.744010 0.000000 13.395841 - 1 0 0 1 -1.745461 0.000000 17.493369 + 1 1 0 0 -1.087720 0.000000 12.850479 + 1 0 1 0 -2.891175 0.000000 20.096797 + 1 0 0 1 -2.589899 0.000000 26.247206 - 2 2 0 0 -19.689221 0.000000 14.245395 - 2 1 1 0 1.232117 0.000000 -33.816772 - 2 1 0 1 -0.364811 0.000000 7.691014 - 2 0 2 0 -47.225089 0.000000 419.249569 - 2 0 1 1 -4.266738 0.000000 33.669439 - 2 0 0 2 -20.925632 0.000000 27.050282 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.617676 0.000000 19.020572 + 2 1 1 0 -1.131645 0.000000 -15.083346 + 2 1 0 1 -1.096614 0.000000 20.046899 + 2 0 2 0 -49.420286 0.000000 393.774557 + 2 0 1 1 -8.939669 0.000000 61.404883 + 2 0 0 2 -23.039796 0.000000 54.867582 NWChem Gradients Module ----------------------- @@ -5137,42 +4049,177 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.369202 1.587971 -0.351644 0.067694 0.080871 0.138273 - 2 F 0.061285 5.349196 1.325057 0.009110 0.009915 0.018426 - 3 H 0.388573 2.171282 1.078334 -0.085282 -0.053807 -0.159852 - 4 H 0.626329 1.309043 -2.077479 -0.003267 -0.018607 0.005198 - 5 H -2.259672 0.913624 -0.411284 0.011699 -0.016934 -0.002657 - 6 Cl 0.674944 -2.862864 0.534597 0.000046 -0.001438 0.000611 + 1 C -0.430284 1.233370 -0.536205 0.028069 0.117546 0.075019 + 2 F 0.421888 5.547106 1.997246 -0.002137 0.004747 -0.000124 + 3 H 0.175271 2.344917 0.768661 -0.034960 -0.088135 -0.082685 + 4 H 0.540566 1.081057 -2.296155 -0.000740 -0.010162 0.004541 + 5 H -2.366719 0.693999 -0.639258 0.007403 -0.009518 0.000641 + 6 Cl 0.781534 -2.432197 0.803293 0.002366 -0.014479 0.002608 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.60753269543272 - neb: running bead 4 + neb: finished bead 4 + neb: final energy -595.62916965597844 + neb: sum0a,sum0b,sum0,sum0_old= 0.13273104815734685 0.12800254867557009 0.12800254867557009 0.13273104815734685 1 T 1.0000000000000002E-002 + neb: imax,Gmax= 45 0.15670699219673753 + + neb: Path Energy # 1 + neb: ---------------------------- + neb: 1 -595.76451116750650 + neb: 2 -595.68869075417047 + neb: 3 -595.60760730927620 + neb: 4 -595.62916965597844 + neb: 5 -595.64853154875811 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: + neb: + neb: * + neb: + neb: * + neb: + neb: + neb: + neb: + neb: * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.300E+01 0.500E+01 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.764511 +C -0.129967 1.217025 0.011417 +F -0.349175 2.621331 -0.010145 +H 0.429645 0.964579 0.895286 +H 0.422060 0.933614 -0.867230 +H -1.081276 0.715716 0.024032 +Cl 0.244232 -1.971061 -0.001723 + 6 +energy= -595.688691 +C -0.162777 1.029294 -0.087283 +F -0.158284 2.725858 0.345637 +H 0.317542 1.056407 0.732715 +H 0.376702 0.813059 -0.983286 +H -1.138403 0.599514 -0.096824 +Cl 0.300739 -1.742928 0.140677 + 6 +energy= -595.607607 +C -0.195408 0.840709 -0.185893 +F 0.032457 2.830716 0.701251 +H 0.205348 1.148787 0.570118 +H 0.331389 0.692604 -1.099176 +H -1.195421 0.483419 -0.217535 +Cl 0.357154 -1.515031 0.282873 + 6 +energy= -595.629170 +C -0.227696 0.652671 -0.283747 +F 0.223253 2.935401 1.056897 +H 0.092750 1.240876 0.406758 +H 0.286055 0.572070 -1.215073 +H -1.252413 0.367248 -0.338281 +Cl 0.413570 -1.287063 0.425084 + 6 +energy= -595.648532 +C -0.260082 0.465317 -0.381633 +F 0.414123 3.040166 1.412717 +H -0.019845 1.332382 0.243257 +H 0.240698 0.451436 -1.331036 +H -1.309431 0.250979 -0.459095 +Cl 0.470054 -1.059075 0.567428 + +@neb +@neb NEB Method +@neb algorithm = 3 (QN Fixed Point - Damped Verlet) +@neb maxiter = 5 +@neb nbeads = 5 +@neb nhist = 10 +@neb natoms = 6 +@neb system type = 0 +@neb stepsize = 0.100E-01 +@neb trust = 0.100E+00 +@neb kbeads = 0.100E-02 +@neb Gmax tolerance = 0.450E-03 +@neb Grms tolerance = 0.300E-03 +@neb Xmax tolerance = 0.180E-03 +@neb Xrms tolerance = 0.120E-03 +@neb First Replica = frozen +@neb Last Replica = frozen +@neb + +@neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime +@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 1 -595.657997 -595.688691 -595.764511 -595.607607 0.15671 0.03771 0.00038 0.00011 11.8 + ok + + it,converged= 1 F + neb: iteration # 2 + neb: using fixed point + neb: ||,= 5.5617661977075204E-002 8.8160886456767687E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.30799524 1.94570463 -0.16547131 2.000 + 2 -0.29896832 5.15056523 0.65326595 1.720 + 3 0.60051736 1.99591492 1.38532646 1.300 + 4 0.71182446 1.53646172 -1.85850515 1.300 + 5 -2.15158427 1.13288941 -0.18319842 1.300 + 6 0.56846252 -3.29328448 0.26616342 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 107.837 angstrom**2 + molecular volume = 66.630 angstrom**3 + G(cav/disp) = 1.399 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -5181,31 +4228,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.43027645 1.23253030 -0.53662352 2.000 - 2 0.42182027 5.54693981 1.99714534 1.720 - 3 0.17556142 2.34579407 0.76938435 1.300 - 4 0.54062540 1.08120202 -2.29633402 1.300 - 5 -2.36694654 0.69413006 -0.63927099 1.300 - 6 0.78147242 -2.43234481 0.80327979 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 28, 475 ) 475 - 3 ( 3, 7 ) 7 - 4 ( 13, 154 ) 154 - 5 ( 14, 150 ) 150 - 6 ( 27, 459 ) 459 - number of -cosmo- surface points = 108 - molecular surface = 91.180 angstrom**2 - molecular volume = 56.435 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -5241,7 +4263,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 11.0s + Forming initial guess at 12.0s Loading old vectors from job with title : @@ -5249,7 +4271,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 11.0s + Starting SCF solution at 12.0s @@ -5262,291 +4284,269 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 108 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 108 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.853D+04 #integrals = 1.752D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6293684324 2.40D-03 9.00D-04 11.0 - 2 -595.6293690393 2.50D-05 1.51D-05 11.0 - 3 -595.6293687484 2.66D-06 1.97D-06 11.1 - 4 -595.6293689136 7.27D-07 4.68D-07 11.2 + 1 -595.6889226748 2.01D-03 5.61D-04 12.0 + 2 -595.6889230148 4.07D-05 1.84D-05 12.2 + 3 -595.6889230165 5.55D-06 2.90D-06 12.3 + 4 -595.6889230116 8.72D-07 4.53D-07 12.5 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6293689136 - (electrostatic) solvation energy = 595.6293689136 (******** kcal/mol) + sol phase energy = -595.6889230116 + (electrostatic) solvation energy = 595.6889230116 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.629368913648 - One-electron energy = -1001.984082877999 - Two-electron energy = 318.917544904438 - Nuclear repulsion energy = 81.020568936065 - COSMO energy = 6.416600123848 + Total SCF energy = -595.688923011633 + One-electron energy = -999.814394996992 + Two-electron energy = 317.588186088439 + Nuclear repulsion energy = 79.961755563469 + COSMO energy = 6.575530333451 - Time for solution = 0.4s + Time for solution = 0.5s Final eigenvalues ----------------- 1 - 1 -104.0564 - 2 -25.8088 - 3 -11.2328 - 4 -10.4468 - 5 -7.9103 - 6 -7.9080 - 7 -7.9080 - 8 -1.2366 - 9 -1.0524 - 10 -0.9365 - 11 -0.6504 - 12 -0.6145 - 13 -0.4475 - 14 -0.4231 - 15 -0.4210 - 16 -0.3458 - 17 -0.3449 - 18 -0.3306 - 19 0.1199 - 20 0.3041 - 21 0.3429 - 22 0.4999 - 23 0.7296 - 24 0.8061 - 25 0.8166 - 26 0.8806 - 27 0.9331 - 28 0.9343 + 1 -103.9809 + 2 -26.0342 + 3 -11.2319 + 4 -10.3698 + 5 -7.8327 + 6 -7.8325 + 7 -7.8325 + 8 -1.4232 + 9 -0.9692 + 10 -0.9373 + 11 -0.6557 + 12 -0.6095 + 13 -0.5131 + 14 -0.5049 + 15 -0.4872 + 16 -0.3701 + 17 -0.3699 + 18 -0.3643 + 19 0.2014 + 20 0.3114 + 21 0.3575 + 22 0.3861 + 23 0.7349 + 24 0.8454 + 25 0.8567 + 26 0.8954 + 27 0.9255 + 28 0.9427 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.236645D+00 - MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.423194D+00 + MO Center= -1.6D-01, 2.7D+00, 3.3D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.825818 2 F s 10 -0.252783 2 F s - 11 0.229328 2 F s + 15 0.796045 2 F s 10 -0.249656 2 F s + 11 0.237950 2 F s - Vector 9 Occ=2.000000D+00 E=-1.052429D+00 - MO Center= 2.0D-01, -6.6D-01, 1.9D-01, r^2= 1.6D+00 + Vector 9 Occ=2.000000D+00 E=-9.692072D-01 + MO Center= 4.0D-02, -5.7D-02, 4.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.478577 6 Cl s 34 0.409376 6 Cl s - 26 -0.384671 6 Cl s 6 0.352877 1 C s + 6 0.447679 1 C s 30 0.345632 6 Cl s + 34 0.335966 6 Cl s 26 -0.286303 6 Cl s + 2 0.174803 1 C s 1 -0.160616 1 C s - Vector 10 Occ=2.000000D+00 E=-9.364837D-01 - MO Center= -3.6D-02, 9.5D-02, -6.8D-02, r^2= 2.2D+00 + Vector 10 Occ=2.000000D+00 E=-9.372527D-01 + MO Center= 1.4D-01, -6.6D-01, 8.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.547993 1 C s 34 -0.353640 6 Cl s - 30 -0.320746 6 Cl s 26 0.268119 6 Cl s - 2 0.192735 1 C s 1 -0.181754 1 C s + 34 0.454855 6 Cl s 30 0.433703 6 Cl s + 6 -0.378470 1 C s 26 -0.366807 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.503528D-01 - MO Center= -1.8D-01, 7.6D-01, -1.6D-01, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.556526D-01 + MO Center= -1.3D-01, 1.2D+00, 2.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.323453 1 C pz 19 0.255376 3 H s - 9 0.252220 1 C pz 4 0.213446 1 C py - 3 0.165523 1 C px 8 0.162998 1 C py + 5 0.328050 1 C pz 19 0.235938 3 H s + 9 0.226980 1 C pz 3 0.186207 1 C px - Vector 12 Occ=2.000000D+00 E=-6.145284D-01 - MO Center= -3.1D-01, 5.2D-01, -4.7D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.095137D-01 + MO Center= -2.3D-01, 1.1D+00, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.342894 1 C px 7 0.262970 1 C px - 21 0.228343 4 H s 23 -0.222887 5 H s - 5 -0.203666 1 C pz 22 0.163625 4 H s - 24 -0.160093 5 H s 9 -0.156774 1 C pz + 3 0.317136 1 C px 7 0.264085 1 C px + 21 0.208913 4 H s 23 -0.205298 5 H s + 5 -0.190645 1 C pz 16 0.173540 2 F px + 12 0.159732 2 F px 9 -0.158545 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.474603D-01 - MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.130834D-01 + MO Center= -1.5D-01, 2.5D+00, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.472518 6 Cl py 36 0.421156 6 Cl py - 28 -0.224144 6 Cl py 8 -0.180105 1 C py - 4 -0.153902 1 C py + 18 0.481591 2 F pz 14 0.411580 2 F pz + 16 0.260574 2 F px 12 0.223113 2 F px + 17 0.155528 2 F py 8 -0.151525 1 C py - Vector 14 Occ=2.000000D+00 E=-4.231050D-01 - MO Center= 4.0D-01, -1.2D+00, 4.2D-01, r^2= 1.4D+00 + Vector 14 Occ=2.000000D+00 E=-5.049031D-01 + MO Center= -1.8D-01, 2.4D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.475678 6 Cl pz 37 0.449028 6 Cl pz - 31 0.272572 6 Cl px 35 0.257667 6 Cl px - 29 -0.222287 6 Cl pz 32 0.195450 6 Cl py - 36 0.184470 6 Cl py + 16 0.497871 2 F px 12 0.425587 2 F px + 18 -0.291103 2 F pz 14 -0.248809 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.210093D-01 - MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-4.871606D-01 + MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.494083 6 Cl px 35 0.466599 6 Cl px - 33 -0.303952 6 Cl pz 37 -0.286814 6 Cl pz - 27 -0.230629 6 Cl px + 17 0.471362 2 F py 13 0.394146 2 F py + 8 -0.168054 1 C py 18 -0.167608 2 F pz + 16 -0.163969 2 F px 5 0.158515 1 C pz - Vector 16 Occ=2.000000D+00 E=-3.457697D-01 - MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.701465D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.610737 2 F px 12 0.483816 2 F px - 18 -0.202817 2 F pz 14 -0.161347 2 F pz + 37 0.580764 6 Cl pz 33 0.552897 6 Cl pz + 29 -0.264318 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.449184D-01 - MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 5.0D-01 + Vector 17 Occ=2.000000D+00 E=-3.699203D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.562771 2 F pz 14 0.443896 2 F pz - 17 -0.237219 2 F py 16 0.199983 2 F px - 13 -0.192430 2 F py 12 0.157732 2 F px + 35 0.577404 6 Cl px 31 0.550017 6 Cl px + 27 -0.262901 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.305966D-01 - MO Center= 2.1D-01, 2.7D+00, 9.9D-01, r^2= 1.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.642952D-01 + MO Center= 2.8D-01, -1.5D+00, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.550916 2 F py 13 0.449031 2 F py - 20 -0.339411 3 H s 6 0.314440 1 C s - 18 0.225564 2 F pz 14 0.183763 2 F pz - 9 0.175327 1 C pz + 36 0.570568 6 Cl py 32 0.540995 6 Cl py + 28 -0.258569 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.199133D-01 - MO Center= -7.0D-02, 1.9D-01, -1.1D-01, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E= 2.013880D-01 + MO Center= -1.8D-01, 1.4D+00, -4.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.754016 1 C py 36 0.513682 6 Cl py - 4 0.352921 1 C py 6 -0.333239 1 C s - 34 0.266540 6 Cl s 32 0.261023 6 Cl py - 9 -0.257722 1 C pz 7 -0.244422 1 C px - 37 -0.180896 6 Cl pz 35 -0.164885 6 Cl px + 8 0.682521 1 C py 4 0.402519 1 C py + 17 0.404358 2 F py 15 -0.317873 2 F s + 13 0.255704 2 F py 20 0.229122 3 H s + 7 -0.200558 1 C px 9 -0.189846 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.041106D-01 - MO Center= -4.8D-01, 4.5D-01, -7.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.114170D-01 + MO Center= -2.8D-01, 7.1D-01, -4.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.041653 1 C s 22 -1.385537 4 H s - 24 -1.386494 5 H s 9 -0.636416 1 C pz - 7 -0.332380 1 C px 8 -0.224586 1 C py - 20 -0.161441 3 H s 30 0.151303 6 Cl s + 6 2.262059 1 C s 22 -1.302027 4 H s + 24 -1.283538 5 H s 20 -0.725215 3 H s + 8 -0.444451 1 C py 9 -0.277615 1 C pz + 1 -0.155639 1 C s - Vector 21 Occ=0.000000D+00 E= 3.428848D-01 - MO Center= -4.7D-01, 4.7D-01, -7.6D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.575087D-01 + MO Center= -3.8D-01, 7.1D-01, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.525924 4 H s 24 -1.528310 5 H s - 7 -1.242821 1 C px 9 0.712342 1 C pz - 3 -0.251778 1 C px 8 -0.163586 1 C py + 24 -1.525163 5 H s 22 1.514457 4 H s + 7 -1.199401 1 C px 9 0.714919 1 C pz + 3 -0.267545 1 C px 8 -0.166301 1 C py + 5 0.158879 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.999419D-01 - MO Center= 1.4D-01, 1.2D+00, 4.9D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.861395D-01 + MO Center= 2.9D-01, 1.0D+00, 7.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.717418 3 H s 6 -1.407465 1 C s - 9 -1.239566 1 C pz 8 -0.946809 1 C py - 7 -0.594381 1 C px 24 -0.418574 5 H s - 22 -0.397894 4 H s 15 -0.305338 2 F s - 17 0.301482 2 F py 5 -0.176670 1 C pz + 20 2.464633 3 H s 9 -1.396348 1 C pz + 6 -0.939415 1 C s 7 -0.792822 1 C px + 24 -0.665008 5 H s 22 -0.626555 4 H s + 8 -0.339707 1 C py 5 -0.214583 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.296350D-01 - MO Center= 5.2D-01, -1.6D+00, 5.5D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.349136D-01 + MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.700560 6 Cl s 34 -1.634896 6 Cl s - 32 -0.413604 6 Cl py 26 -0.391730 6 Cl s - 36 0.322367 6 Cl py 6 -0.272329 1 C s - 20 0.191815 3 H s 8 -0.183570 1 C py - 33 0.173444 6 Cl pz 31 0.153011 6 Cl px + 30 1.752865 6 Cl s 34 -1.604931 6 Cl s + 26 -0.420942 6 Cl s 6 -0.370977 1 C s + 4 -0.227513 1 C py 36 0.190011 6 Cl py + 32 -0.188161 6 Cl py 20 0.158444 3 H s - Vector 24 Occ=0.000000D+00 E= 8.060959D-01 - MO Center= 2.4D-01, -7.7D-01, 2.4D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.454096D-01 + MO Center= 6.5D-02, -7.5D-01, -3.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.823687 6 Cl pz 37 -0.702623 6 Cl pz - 32 0.574815 6 Cl py 9 -0.558814 1 C pz - 36 -0.557458 6 Cl py 8 -0.490164 1 C py - 19 0.345845 3 H s 31 0.344147 6 Cl px - 20 0.287930 3 H s 35 -0.283927 6 Cl px + 9 0.953239 1 C pz 33 -0.894634 6 Cl pz + 37 0.808961 6 Cl pz 7 0.455785 1 C px + 20 -0.413086 3 H s 19 -0.376679 3 H s + 31 -0.357325 6 Cl px 5 -0.342636 1 C pz + 35 0.323637 6 Cl px 29 0.261436 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.166027D-01 - MO Center= 3.2D-01, -9.3D-01, 3.2D-01, r^2= 2.5D+00 + Vector 25 Occ=0.000000D+00 E= 8.567464D-01 + MO Center= 2.3D-01, -1.1D+00, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.983317 6 Cl px 35 -0.888627 6 Cl px - 33 -0.516592 6 Cl pz 37 0.470515 6 Cl pz - 7 -0.438774 1 C px 27 -0.285268 6 Cl px - 23 -0.235831 5 H s 21 0.232563 4 H s - 3 0.228844 1 C px 9 0.224001 1 C pz + 31 0.990844 6 Cl px 35 -0.907337 6 Cl px + 7 -0.639013 1 C px 33 -0.462647 6 Cl pz + 37 0.423762 6 Cl pz 27 -0.288594 6 Cl px + 23 -0.279943 5 H s 21 0.254300 4 H s + 3 0.245631 1 C px 9 0.238025 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.806056D-01 - MO Center= 1.2D-01, -5.2D-01, 8.4D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 8.954376D-01 + MO Center= 2.2D-01, -1.2D+00, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.003295 6 Cl py 34 0.953835 6 Cl s - 8 0.948009 1 C py 32 -0.713647 6 Cl py - 37 -0.705571 6 Cl pz 30 -0.688774 6 Cl s - 33 0.571974 6 Cl pz 35 -0.534636 6 Cl px - 31 0.422773 6 Cl px 4 -0.409000 1 C py + 32 1.038572 6 Cl py 36 -0.937653 6 Cl py + 6 -0.354892 1 C s 4 -0.344986 1 C py + 31 -0.317114 6 Cl px 28 -0.302564 6 Cl py + 33 -0.294142 6 Cl pz 35 0.294197 6 Cl px + 37 0.276979 6 Cl pz 8 0.193641 1 C py - Vector 27 Occ=0.000000D+00 E= 9.331391D-01 - MO Center= -5.7D-02, 3.5D-01, -3.1D-02, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.255444D-01 + MO Center= -5.5D-02, 4.9D-03, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.189274 1 C px 9 -0.676423 1 C pz - 3 -0.625169 1 C px 35 -0.585808 6 Cl px - 31 0.451449 6 Cl px 23 0.444680 5 H s - 21 -0.440781 4 H s 5 0.356969 1 C pz - 37 0.341033 6 Cl pz 33 -0.266464 6 Cl pz + 9 1.084649 1 C pz 7 0.688680 1 C px + 33 0.587082 6 Cl pz 37 -0.584720 6 Cl pz + 5 -0.509274 1 C pz 19 -0.383567 3 H s + 32 0.375301 6 Cl py 36 -0.367534 6 Cl py + 3 -0.340139 1 C px 31 0.325750 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.342611D-01 - MO Center= -7.9D-02, 4.7D-02, -1.6D-01, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.426956D-01 + MO Center= -3.9D-02, 5.3D-01, 5.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.273880 1 C pz 7 0.681440 1 C px - 36 -0.666340 6 Cl py 5 -0.586114 1 C pz - 32 0.499927 6 Cl py 8 0.475010 1 C py - 37 -0.451132 6 Cl pz 19 -0.402544 3 H s - 33 0.361458 6 Cl pz 34 -0.345873 6 Cl s + 7 1.048040 1 C px 9 -0.689028 1 C pz + 3 -0.577917 1 C px 35 -0.486512 6 Cl px + 31 0.476656 6 Cl px 21 -0.448779 4 H s + 23 0.420442 5 H s 5 0.375237 1 C pz + 37 0.326034 6 Cl pz 33 -0.320727 6 Cl pz center of mass -------------- - x = 0.41330349 y = 0.56921300 z = 0.83213625 + x = 0.13997256 y = 0.15567824 z = 0.27643234 moments of inertia (a.u.) ------------------ - 854.871710330675 45.262693832874 -17.409380124286 - 45.262693832874 81.490976183874 -100.395428298224 - -17.409380124286 -100.395428298224 815.669635847899 + 945.793482342523 103.561227673775 0.575063316039 + 103.561227673775 29.415252931745 -26.138810024240 + 0.575063316039 -26.138810024240 953.027375383494 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.54 1.99 0.41 1.51 1.20 1.44 - 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.68 0.50 0.18 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 + 1 C 6 6.31 1.99 0.41 1.50 1.08 1.34 + 2 F 9 9.50 1.98 0.44 2.43 1.55 3.09 + 3 H 1 0.72 0.55 0.17 + 4 H 1 0.75 0.48 0.27 + 5 H 1 0.75 0.48 0.27 + 6 Cl 17 17.96 2.00 1.96 5.91 1.04 2.94 0.99 3.12 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -5555,19 +4555,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.090369 0.000000 12.848995 - 1 0 1 0 -2.891274 0.000000 20.088904 - 1 0 0 1 -2.591350 0.000000 26.244103 + 1 1 0 0 -0.543283 0.000000 4.285934 + 1 0 1 0 1.439488 0.000000 6.708745 + 1 0 0 1 -0.683539 0.000000 8.754967 - 2 2 0 0 -19.612217 0.000000 19.019637 - 2 1 1 0 -1.130556 0.000000 -15.084057 - 2 1 0 1 -1.096975 0.000000 20.045641 - 2 0 2 0 -49.409852 0.000000 393.762342 - 2 0 1 1 -8.936961 0.000000 61.396747 - 2 0 0 2 -23.035519 0.000000 54.868257 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.137772 0.000000 12.363779 + 2 1 1 0 2.616640 0.000000 -49.425393 + 2 1 0 1 -0.041492 0.000000 1.023351 + 2 0 2 0 -43.066284 0.000000 453.474614 + 2 0 1 1 -0.743778 0.000000 13.150997 + 2 0 0 2 -20.022298 0.000000 10.616155 NWChem Gradients Module ----------------------- @@ -5584,38 +4581,927 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.430276 1.232530 -0.536624 0.024688 0.120031 0.071204 - 2 F 0.421820 5.546940 1.997145 0.000473 0.006927 0.001177 - 3 H 0.175561 2.345794 0.769384 -0.034940 -0.087377 -0.081848 - 4 H 0.540625 1.081202 -2.296334 -0.000944 -0.009914 0.005103 - 5 H -2.366947 0.694130 -0.639271 0.008052 -0.010073 0.000678 - 6 Cl 0.781472 -2.432345 0.803280 0.002671 -0.019595 0.003686 + 1 C -0.307995 1.945705 -0.165471 0.046704 -0.065594 0.065049 + 2 F -0.298968 5.150565 0.653266 0.016522 0.050154 0.041475 + 3 H 0.600517 1.995915 1.385326 -0.066577 0.037292 -0.104828 + 4 H 0.711824 1.536462 -1.858505 -0.003529 -0.016346 0.002353 + 5 H -2.151584 1.132889 -0.183198 0.007974 -0.014350 -0.004326 + 6 Cl 0.568463 -3.293284 0.266163 -0.001094 0.008844 0.000276 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.68892301163282 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36938178 1.58797123 -0.35170563 2.000 + 2 0.06129031 5.34920270 1.32508182 1.720 + 3 0.38850578 2.17124458 1.07825701 1.300 + 4 0.62633046 1.30903825 -2.07749741 1.300 + 5 -2.25943380 0.91367405 -0.41115395 1.300 + 6 0.67494556 -2.86287939 0.53459910 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.722 angstrom**2 + molecular volume = 67.439 angstrom**3 + G(cav/disp) = 1.404 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 12.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 12.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6079497124 2.07D-03 5.98D-04 12.7 + 2 -595.6079500596 5.66D-05 4.31D-05 12.9 + 3 -595.6079500576 1.02D-05 7.55D-06 13.1 + 4 -595.6079500526 1.85D-06 1.36D-06 13.3 + 5 -595.6079500664 3.55D-07 2.47D-07 13.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6079500664 + (electrostatic) solvation energy = 595.6079500664 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.607950066392 + One-electron energy = -1000.702744920383 + Two-electron energy = 318.288865588843 + Nuclear repulsion energy = 80.299287833454 + COSMO energy = 6.506641431694 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0112 + 2 -25.8871 + 3 -11.2506 + 4 -10.4004 + 5 -7.8636 + 6 -7.8626 + 7 -7.8625 + 8 -1.3009 + 9 -1.0088 + 10 -0.9469 + 11 -0.6796 + 12 -0.6215 + 13 -0.4211 + 14 -0.4059 + 15 -0.4017 + 16 -0.3914 + 17 -0.3911 + 18 -0.3553 + 19 0.1072 + 20 0.3031 + 21 0.3441 + 22 0.4383 + 23 0.7348 + 24 0.8184 + 25 0.8335 + 26 0.9150 + 27 0.9283 + 28 0.9309 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.300883D+00 + MO Center= 3.1D-02, 2.8D+00, 6.9D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.816609 2 F s 10 -0.251624 2 F s + 11 0.232181 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.008846D+00 + MO Center= 7.6D-02, -2.7D-01, 5.4D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.427546 1 C s 30 0.388525 6 Cl s + 34 0.352717 6 Cl s 26 -0.316464 6 Cl s + 2 0.167799 1 C s 1 -0.152798 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.468519D-01 + MO Center= 1.1D-01, -3.8D-01, 9.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.432876 6 Cl s 6 0.427939 1 C s + 30 -0.405874 6 Cl s 26 0.343039 6 Cl s + 2 0.173258 1 C s 1 -0.152750 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.796372D-01 + MO Center= -1.6D-01, 9.2D-01, -8.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.355349 1 C pz 19 0.258418 3 H s + 9 0.246335 1 C pz 3 0.194771 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.215393D-01 + MO Center= -2.8D-01, 7.2D-01, -3.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.351882 1 C px 7 0.257520 1 C px + 21 0.233827 4 H s 23 -0.228788 5 H s + 5 -0.211204 1 C pz 22 0.165181 4 H s + 24 -0.162146 5 H s 9 -0.155405 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.211462D-01 + MO Center= 1.8D-01, 1.1D-01, 3.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.406216 6 Cl py 36 0.385103 6 Cl py + 17 0.236880 2 F py 18 0.205826 2 F pz + 8 -0.196500 1 C py 13 0.195463 2 F py + 28 -0.193261 6 Cl py 14 0.168677 2 F pz + + Vector 14 Occ=2.000000D+00 E=-4.059257D-01 + MO Center= 3.6D-02, 2.7D+00, 6.9D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.542338 2 F px 12 0.441281 2 F px + 18 -0.309577 2 F pz 14 -0.251986 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.017431D-01 + MO Center= 6.0D-02, 2.4D+00, 6.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.417350 2 F pz 14 0.340124 2 F pz + 17 -0.314906 2 F py 16 0.279900 2 F px + 13 -0.262658 2 F py 20 0.249166 3 H s + 12 0.228976 2 F px 6 -0.223366 1 C s + + Vector 16 Occ=2.000000D+00 E=-3.914351D-01 + MO Center= 3.3D-01, -1.2D+00, 3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.519266 6 Cl pz 33 0.514259 6 Cl pz + 29 -0.243713 6 Cl pz 35 0.174411 6 Cl px + 31 0.171938 6 Cl px + + Vector 17 Occ=2.000000D+00 E=-3.911207D-01 + MO Center= 3.5D-01, -1.4D+00, 2.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.527246 6 Cl px 31 0.523241 6 Cl px + 27 -0.247832 6 Cl px 37 -0.189189 6 Cl pz + 33 -0.187906 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-3.553382D-01 + MO Center= 1.5D-01, 1.2D+00, 5.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.439524 2 F py 36 -0.374974 6 Cl py + 13 0.353532 2 F py 32 -0.333052 6 Cl py + 18 0.232426 2 F pz 14 0.183527 2 F pz + 28 0.159699 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 1.072194D-01 + MO Center= -1.5D-01, 8.2D-01, -1.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.678945 1 C py 4 0.422060 1 C py + 36 0.295176 6 Cl py 32 0.193623 6 Cl py + 17 0.183729 2 F py 7 -0.178855 1 C px + 9 -0.153051 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.031455D-01 + MO Center= -4.2D-01, 5.6D-01, -6.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.097047 1 C s 22 -1.387442 4 H s + 24 -1.365126 5 H s 9 -0.532003 1 C pz + 8 -0.348199 1 C py 20 -0.280539 3 H s + 7 -0.245241 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.441349D-01 + MO Center= -4.4D-01, 5.9D-01, -6.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.534948 5 H s 22 1.511708 4 H s + 7 -1.210257 1 C px 9 0.703782 1 C pz + 3 -0.264652 1 C px 8 -0.165190 1 C py + 5 0.153852 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.383239D-01 + MO Center= 2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.934045 3 H s 6 -1.511618 1 C s + 9 -1.452092 1 C pz 7 -0.781276 1 C px + 8 -0.595391 1 C py 24 -0.504413 5 H s + 22 -0.467726 4 H s 15 -0.233303 2 F s + 17 0.193239 2 F py 5 -0.173909 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.348000D-01 + MO Center= 4.3D-01, -1.7D+00, 3.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.737204 6 Cl s 34 -1.609163 6 Cl s + 26 -0.411923 6 Cl s 6 -0.339959 1 C s + 32 -0.320175 6 Cl py 36 0.291880 6 Cl py + 20 0.182691 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.184024D-01 + MO Center= 8.8D-02, -6.3D-01, 2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.957555 1 C pz 33 -0.818587 6 Cl pz + 37 0.712880 6 Cl pz 20 -0.453205 3 H s + 7 0.442620 1 C px 19 -0.398277 3 H s + 8 0.388828 1 C py 32 -0.382583 6 Cl py + 5 -0.349257 1 C pz 36 0.340090 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.334980D-01 + MO Center= 2.4D-01, -8.3D-01, 1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.935012 6 Cl px 35 -0.837901 6 Cl px + 7 -0.669648 1 C px 33 -0.459793 6 Cl pz + 37 0.413795 6 Cl pz 3 0.299823 1 C px + 23 -0.294443 5 H s 9 0.284244 1 C pz + 21 0.279926 4 H s 27 -0.273016 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 9.150382D-01 + MO Center= 1.8D-01, -7.0D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.704915 1 C pz 37 -0.705573 6 Cl pz + 33 0.678232 6 Cl pz 36 0.605079 6 Cl py + 32 -0.591983 6 Cl py 35 -0.522352 6 Cl px + 31 0.502528 6 Cl px 8 0.486165 1 C py + 7 0.409839 1 C px 19 -0.409304 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.283320D-01 + MO Center= -5.2D-03, 2.3D-01, 4.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.126733 1 C px 3 -0.602090 1 C px + 35 -0.595430 6 Cl px 31 0.545444 6 Cl px + 9 -0.500002 1 C pz 23 0.455245 5 H s + 21 -0.349047 4 H s 37 0.349230 6 Cl pz + 33 -0.323337 6 Cl pz 5 0.286728 1 C pz + + Vector 28 Occ=0.000000D+00 E= 9.309276D-01 + MO Center= 9.5D-03, -3.9D-01, -5.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.012910 1 C pz 36 -0.970113 6 Cl py + 32 0.879595 6 Cl py 34 -0.482694 6 Cl s + 5 -0.456397 1 C pz 30 0.429059 6 Cl s + 7 0.391472 1 C px 21 0.381935 4 H s + 37 -0.322656 6 Cl pz 33 0.298610 6 Cl pz + + + center of mass + -------------- + x = 0.27655268 y = 0.36234852 z = 0.55408683 + + moments of inertia (a.u.) + ------------------ + 888.095574684078 75.697530988936 -5.194869306324 + 75.697530988936 47.402145177642 -59.830232464876 + -5.194869306324 -59.830232464876 876.802937456548 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.35 1.99 0.45 1.47 1.11 1.33 + 2 F 9 9.73 1.98 0.42 2.46 1.58 3.29 + 3 H 1 0.68 0.54 0.13 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.82 2.00 1.96 5.91 1.06 2.94 0.97 2.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.874433 0.000000 8.564799 + 1 0 1 0 -0.735594 0.000000 13.395659 + 1 0 0 1 -1.747208 0.000000 17.493293 + + 2 2 0 0 -19.696023 0.000000 14.245109 + 2 1 1 0 1.234627 0.000000 -33.818563 + 2 1 0 1 -0.366807 0.000000 7.691128 + 2 0 2 0 -47.223588 0.000000 419.251659 + 2 0 1 1 -4.275388 0.000000 33.669790 + 2 0 0 2 -20.923634 0.000000 27.050974 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.369382 1.587971 -0.351706 0.068774 0.079916 0.140125 + 2 F 0.061290 5.349203 1.325082 0.008977 0.009166 0.017410 + 3 H 0.388506 2.171245 1.078257 -0.085510 -0.053500 -0.160205 + 4 H 0.626330 1.309038 -2.077497 -0.003408 -0.018549 0.005140 + 5 H -2.259434 0.913674 -0.411154 0.011392 -0.016925 -0.002944 + 6 Cl 0.674946 -2.862879 0.534599 -0.000224 -0.000108 0.000474 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.60795006639216 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.43030385 1.23224885 -0.53649490 2.000 + 2 0.42181168 5.54695401 1.99703369 1.720 + 3 0.17558032 2.34573191 0.76941187 1.300 + 4 0.54063971 1.08125628 -2.29628805 1.300 + 5 -2.36692785 0.69416248 -0.63923663 1.300 + 6 0.78145651 -2.43210210 0.80315497 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 104.571 angstrom**2 + molecular volume = 64.738 angstrom**3 + G(cav/disp) = 1.383 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 13.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 13.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6294750367 2.61D-03 9.79D-04 13.6 + 2 -595.6294755587 6.53D-05 5.37D-05 13.8 + 3 -595.6294755673 1.42D-05 1.24D-05 14.0 + 4 -595.6294755666 3.20D-06 2.83D-06 14.1 + 5 -595.6294755608 7.26D-07 6.44D-07 14.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6294755608 + (electrostatic) solvation energy = 595.6294755608 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.629475560823 + One-electron energy = -1002.021693784553 + Two-electron energy = 318.918903768904 + Nuclear repulsion energy = 81.024755487146 + COSMO energy = 6.448558967680 + + Time for solution = 0.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0575 + 2 -25.8097 + 3 -11.2338 + 4 -10.4479 + 5 -7.9113 + 6 -7.9090 + 7 -7.9090 + 8 -1.2375 + 9 -1.0535 + 10 -0.9374 + 11 -0.6511 + 12 -0.6158 + 13 -0.4484 + 14 -0.4241 + 15 -0.4221 + 16 -0.3468 + 17 -0.3457 + 18 -0.3314 + 19 0.1190 + 20 0.3029 + 21 0.3418 + 22 0.4998 + 23 0.7287 + 24 0.8053 + 25 0.8155 + 26 0.8796 + 27 0.9321 + 28 0.9335 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.237505D+00 + MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.825874 2 F s 10 -0.252789 2 F s + 11 0.229314 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.053451D+00 + MO Center= 2.0D-01, -6.6D-01, 1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.478636 6 Cl s 34 0.409495 6 Cl s + 26 -0.384735 6 Cl s 6 0.352648 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.374267D-01 + MO Center= -3.7D-02, 9.5D-02, -6.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548102 1 C s 34 -0.353548 6 Cl s + 30 -0.320635 6 Cl s 26 0.268027 6 Cl s + 2 0.192765 1 C s 1 -0.181775 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.510725D-01 + MO Center= -1.8D-01, 7.6D-01, -1.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.323026 1 C pz 19 0.255401 3 H s + 9 0.251711 1 C pz 4 0.213741 1 C py + 3 0.166483 1 C px 8 0.163458 1 C py + + Vector 12 Occ=2.000000D+00 E=-6.157876D-01 + MO Center= -3.1D-01, 5.2D-01, -4.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.342222 1 C px 7 0.261722 1 C px + 21 0.228858 4 H s 23 -0.222651 5 H s + 5 -0.204453 1 C pz 22 0.164066 4 H s + 24 -0.161036 5 H s 9 -0.157742 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.484129D-01 + MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.471828 6 Cl py 36 0.420221 6 Cl py + 28 -0.223799 6 Cl py 8 -0.180361 1 C py + 4 -0.153952 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.240672D-01 + MO Center= 4.0D-01, -1.2D+00, 4.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.483059 6 Cl pz 37 0.456032 6 Cl pz + 31 0.259269 6 Cl px 35 0.244995 6 Cl px + 29 -0.225728 6 Cl pz 32 0.195774 6 Cl py + 36 0.184419 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.221363D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.500581 6 Cl px 35 0.473022 6 Cl px + 33 -0.291677 6 Cl pz 37 -0.275330 6 Cl pz + 27 -0.233685 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.468270D-01 + MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.583767 2 F px 12 0.462362 2 F px + 18 -0.267064 2 F pz 14 -0.211863 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.456988D-01 + MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.534291 2 F pz 14 0.421270 2 F pz + 16 0.267950 2 F px 17 -0.235728 2 F py + 12 0.211667 2 F px 13 -0.191334 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.314219D-01 + MO Center= 2.1D-01, 2.7D+00, 9.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.549669 2 F py 13 0.448001 2 F py + 20 -0.337749 3 H s 6 0.313348 1 C s + 18 0.227990 2 F pz 14 0.185706 2 F pz + 9 0.174638 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.190438D-01 + MO Center= -7.0D-02, 1.8D-01, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.754340 1 C py 36 0.513912 6 Cl py + 4 0.352919 1 C py 6 -0.334963 1 C s + 34 0.266866 6 Cl s 32 0.261118 6 Cl py + 9 -0.257042 1 C pz 7 -0.244112 1 C px + 37 -0.180968 6 Cl pz 35 -0.164859 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.028700D-01 + MO Center= -4.9D-01, 4.5D-01, -7.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.039614 1 C s 24 -1.390514 5 H s + 22 -1.382194 4 H s 9 -0.636706 1 C pz + 7 -0.335807 1 C px 8 -0.225585 1 C py + 20 -0.157860 3 H s 30 0.151468 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.418173D-01 + MO Center= -4.7D-01, 4.7D-01, -7.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.528894 4 H s 24 -1.524813 5 H s + 7 -1.241615 1 C px 9 0.713639 1 C pz + 3 -0.251983 1 C px 8 -0.162867 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.997774D-01 + MO Center= 1.4D-01, 1.2D+00, 4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.717391 3 H s 6 -1.409880 1 C s + 9 -1.239376 1 C pz 8 -0.946616 1 C py + 7 -0.593924 1 C px 24 -0.417382 5 H s + 22 -0.395432 4 H s 15 -0.305308 2 F s + 17 0.301268 2 F py 5 -0.175666 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.287162D-01 + MO Center= 5.2D-01, -1.6D+00, 5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.701079 6 Cl s 34 -1.635624 6 Cl s + 32 -0.414140 6 Cl py 26 -0.391813 6 Cl s + 36 0.322579 6 Cl py 6 -0.272306 1 C s + 20 0.192324 3 H s 8 -0.183670 1 C py + 33 0.173288 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.053032D-01 + MO Center= 2.4D-01, -7.7D-01, 2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.831571 6 Cl pz 37 -0.710218 6 Cl pz + 32 0.570983 6 Cl py 9 -0.559842 1 C pz + 36 -0.553651 6 Cl py 8 -0.487181 1 C py + 19 0.344525 3 H s 31 0.333727 6 Cl px + 20 0.286169 3 H s 35 -0.274819 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.154934D-01 + MO Center= 3.2D-01, -9.3D-01, 3.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.989176 6 Cl px 35 -0.893994 6 Cl px + 33 -0.505417 6 Cl pz 37 0.460554 6 Cl pz + 7 -0.441883 1 C px 27 -0.286968 6 Cl px + 23 -0.237307 5 H s 3 0.229475 1 C px + 21 0.230466 4 H s 9 0.214871 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.795918D-01 + MO Center= 1.2D-01, -5.2D-01, 8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.006656 6 Cl py 34 0.953913 6 Cl s + 8 0.948691 1 C py 32 -0.716510 6 Cl py + 37 -0.704828 6 Cl pz 30 -0.688315 6 Cl s + 33 0.571177 6 Cl pz 35 -0.531223 6 Cl px + 31 0.419069 6 Cl px 4 -0.409323 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.320880D-01 + MO Center= -6.3D-02, 3.5D-01, -2.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.178640 1 C px 9 -0.697138 1 C pz + 3 -0.619510 1 C px 35 -0.582687 6 Cl px + 31 0.448674 6 Cl px 21 -0.445052 4 H s + 23 0.441328 5 H s 5 0.366850 1 C pz + 37 0.347556 6 Cl pz 33 -0.271529 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.335024D-01 + MO Center= -7.4D-02, 4.9D-02, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.262406 1 C pz 7 0.700540 1 C px + 36 -0.665193 6 Cl py 5 -0.580216 1 C pz + 32 0.499270 6 Cl py 8 0.479603 1 C py + 37 -0.445658 6 Cl pz 19 -0.402738 3 H s + 33 0.356743 6 Cl pz 34 -0.343318 6 Cl s + + + center of mass + -------------- + x = 0.41328906 y = 0.56929134 z = 0.83206618 + + moments of inertia (a.u.) + ------------------ + 854.809498875670 45.256103789495 -17.406557848765 + 45.256103789495 81.481697668241 -100.403547827931 + -17.406557848765 -100.403547827931 815.616767051810 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.54 1.99 0.41 1.51 1.20 1.43 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.68 0.50 0.18 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.086846 0.000000 12.848535 + 1 0 1 0 -2.891898 0.000000 20.091494 + 1 0 0 1 -2.588478 0.000000 26.241856 + + 2 2 0 0 -19.617976 0.000000 19.019224 + 2 1 1 0 -1.131361 0.000000 -15.080011 + 2 1 0 1 -1.096279 0.000000 20.042862 + 2 0 2 0 -49.414516 0.000000 393.739398 + 2 0 1 1 -8.937582 0.000000 61.401706 + 2 0 0 2 -23.039085 0.000000 54.859794 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.430304 1.232249 -0.536495 0.027512 0.116513 0.073817 + 2 F 0.421812 5.546954 1.997034 -0.002141 0.004755 -0.000125 + 3 H 0.175580 2.345732 0.769412 -0.034452 -0.087267 -0.081609 + 4 H 0.540640 1.081256 -2.296288 -0.000746 -0.010094 0.004617 + 5 H -2.366928 0.694162 -0.639237 0.007456 -0.009439 0.000682 + 6 Cl 0.781457 -2.432102 0.803155 0.002372 -0.014469 0.002617 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.62936891364802 - neb: sum0a,sum0b,sum0,sum0_old= 0.12801331235230579 0.12545353480843813 0.12545353480843813 0.12801331235230579 1 T 1.0000000000000002E-002 - neb: imax,Gmax= 45 0.15490362949385295 + neb: final energy -595.62947556082270 + neb: sum0a,sum0b,sum0,sum0_old= 0.12800254867557009 0.12545837978702759 0.12545837978702759 0.12800254867557009 1 T 1.0000000000000002E-002 + neb: imax,Gmax= 45 0.15528650857279541 neb: Path Energy # 2 neb: ---------------------------- - neb: 1 -595.76267000745702 - neb: 2 -595.68821656742318 - neb: 3 -595.60753269543272 - neb: 4 -595.62936891364802 - neb: 5 -595.64682393904843 + neb: 1 -595.76451116750650 + neb: 2 -595.68892301163282 + neb: 3 -595.60795006639216 + neb: 4 -595.62947556082270 + neb: 5 -595.64853154875811 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: + neb: + neb: * + neb: + neb: * + neb: + neb: + neb: + neb: + neb: * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.300E+01 0.500E+01 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76267000745702 +energy= -595.764511 C -0.129967 1.217025 0.011417 F -0.349175 2.621331 -0.010145 H 0.429645 0.964579 0.895286 @@ -5623,31 +5509,31 @@ H 0.422060 0.933614 -0.867230 H -1.081276 0.715716 0.024032 Cl 0.244232 -1.971061 -0.001723 6 - energy= -595.68821656742318 -C -0.162985 1.029614 -0.087588 -F -0.158214 2.725557 0.345695 -H 0.317791 1.056194 0.733101 -H 0.376680 0.813060 -0.983476 -H -1.138570 0.599497 -0.096943 -Cl 0.300816 -1.742719 0.140848 +energy= -595.688923 +C -0.162984 1.029622 -0.087564 +F -0.158207 2.725561 0.345693 +H 0.317780 1.056192 0.733083 +H 0.376681 0.813060 -0.983478 +H -1.138569 0.599499 -0.096944 +Cl 0.300817 -1.742730 0.140848 6 - energy= -595.60753269543272 -C -0.195373 0.840318 -0.186082 -F 0.032431 2.830671 0.701190 -H 0.205624 1.148992 0.570630 -H 0.331439 0.692716 -1.099354 -H -1.195766 0.483469 -0.217642 -Cl 0.357165 -1.514962 0.282897 +energy= -595.607950 +C -0.195468 0.840318 -0.186115 +F 0.032433 2.830675 0.701203 +H 0.205588 1.148973 0.570589 +H 0.331440 0.692713 -1.099364 +H -1.195640 0.483495 -0.217573 +Cl 0.357166 -1.514970 0.282898 6 - energy= -595.62936891364802 -C -0.227692 0.652227 -0.283969 -F 0.223218 2.935313 1.056843 -H 0.092903 1.241340 0.407141 -H 0.286087 0.572147 -1.215167 -H -1.252534 0.367318 -0.338288 -Cl 0.413537 -1.287141 0.425077 +energy= -595.629476 +C -0.227707 0.652078 -0.283901 +F 0.223213 2.935320 1.056784 +H 0.092913 1.241307 0.407155 +H 0.286094 0.572176 -1.215143 +H -1.252524 0.367335 -0.338269 +Cl 0.413529 -1.287012 0.425011 6 - energy= -595.64682393904843 +energy= -595.648532 C -0.260082 0.465317 -0.381633 F 0.414123 3.040166 1.412717 H -0.019845 1.332382 0.243257 @@ -5662,6 +5548,7 @@ Cl 0.470054 -1.059075 0.567428 nbeads = 5 nhist = 10 natoms = 6 + system type = 0 stepsize = 0.100E-01 trust = 0.100E+00 kbeads = 0.100E-02 @@ -5669,38 +5556,66 @@ Cl 0.470054 -1.059075 0.567428 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 2 -595.657466 -595.688217 -595.762670 -595.607533 0.15490 0.03734 0.00029 0.00000 11.9 +@neb 2 -595.658217 -595.688923 -595.764511 -595.607950 0.15529 0.03734 0.00029 0.00014 14.6 ok it,converged= 2 F neb: iteration # 3 neb: using fixed point - neb: ||,= 7.3799967710540690E-002 0.10330177766747171 + neb: ||,= 7.6388525902319246E-002 0.10766442692175046 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.30834462 1.94670243 -0.16583759 2.000 + 2 -0.29871842 5.14961124 0.65344802 1.720 + 3 0.60096767 1.99514394 1.38595959 1.300 + 4 0.71171049 1.53650653 -1.85911353 1.300 + 5 -2.15209111 1.13289725 -0.18362242 1.300 + 6 0.56873251 -3.29260996 0.26674690 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 107.836 angstrom**2 + molecular volume = 66.627 angstrom**3 + G(cav/disp) = 1.399 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -5709,31 +5624,6 @@ Cl 0.470054 -1.059075 0.567428 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.30829558 1.94666594 -0.16584605 2.000 - 2 -0.29875252 5.14961295 0.65344326 1.720 - 3 0.60098009 1.99516627 1.38597500 1.300 - 4 0.71171665 1.53650488 -1.85910770 1.300 - 5 -2.15211409 1.13288137 -0.18362105 1.300 - 6 0.56872198 -3.29257998 0.26673749 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 179 ) 179 - 2 ( 24, 396 ) 396 - 3 ( 8, 101 ) 101 - 4 ( 9, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 498 ) 498 - number of -cosmo- surface points = 102 - molecular surface = 90.664 angstrom**2 - molecular volume = 56.062 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -5769,7 +5659,7 @@ Cl 0.470054 -1.059075 0.567428 - Forming initial guess at 11.9s + Forming initial guess at 14.8s Loading old vectors from job with title : @@ -5777,7 +5667,7 @@ Cl 0.470054 -1.059075 0.567428 F-CH3-Cl- NEB calculations - Starting SCF solution at 11.9s + Starting SCF solution at 14.8s @@ -5790,276 +5680,259 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.690D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6884729826 2.48D-03 5.98D-04 11.8 - 2 -595.6884744582 6.66D-05 3.15D-05 11.9 - 3 -595.6884743078 9.30D-06 3.85D-06 12.0 - 4 -595.6884742084 1.61D-06 6.86D-07 12.0 - 5 -595.6884743064 9.52D-07 3.13D-07 12.1 + 1 -595.6891868540 2.51D-03 5.76D-04 14.8 + 2 -595.6891874060 6.45D-05 3.10D-05 15.0 + 3 -595.6891874068 9.72D-06 4.83D-06 15.2 + 4 -595.6891874085 1.59D-06 7.97D-07 15.3 + 5 -595.6891874255 2.69D-07 1.25D-07 15.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6884743064 - (electrostatic) solvation energy = 595.6884743064 (******** kcal/mol) + sol phase energy = -595.6891874255 + (electrostatic) solvation energy = 595.6891874255 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.688474306439 - One-electron energy = -999.757034187435 - Two-electron energy = 317.594694405697 - Nuclear repulsion energy = 79.969498069307 - COSMO energy = 6.504367405993 + Total SCF energy = -595.689187425511 + One-electron energy = -999.830491280861 + Two-electron energy = 317.595903789682 + Nuclear repulsion energy = 79.969361312595 + COSMO energy = 6.576038753074 - Time for solution = 0.4s + Time for solution = 0.7s Final eigenvalues ----------------- 1 - 1 -103.9778 - 2 -26.0336 - 3 -11.2310 - 4 -10.3667 - 5 -7.8296 - 6 -7.8294 - 7 -7.8294 - 8 -1.4228 - 9 -0.9672 - 10 -0.9349 - 11 -0.6546 - 12 -0.6087 - 13 -0.5125 - 14 -0.5043 - 15 -0.4864 - 16 -0.3670 - 17 -0.3667 - 18 -0.3613 - 19 0.2027 - 20 0.3121 - 21 0.3581 - 22 0.3869 - 23 0.7377 - 24 0.8478 - 25 0.8596 - 26 0.8982 - 27 0.9272 - 28 0.9438 + 1 -103.9809 + 2 -26.0345 + 3 -11.2319 + 4 -10.3698 + 5 -7.8327 + 6 -7.8325 + 7 -7.8325 + 8 -1.4235 + 9 -0.9691 + 10 -0.9372 + 11 -0.6555 + 12 -0.6094 + 13 -0.5133 + 14 -0.5050 + 15 -0.4873 + 16 -0.3701 + 17 -0.3699 + 18 -0.3643 + 19 0.2017 + 20 0.3114 + 21 0.3575 + 22 0.3860 + 23 0.7349 + 24 0.8456 + 25 0.8568 + 26 0.8954 + 27 0.9257 + 28 0.9428 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.422756D+00 + Vector 8 Occ=2.000000D+00 E=-1.423479D+00 MO Center= -1.6D-01, 2.7D+00, 3.3D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.795994 2 F s 10 -0.249643 2 F s - 11 0.237923 2 F s + 15 0.795996 2 F s 10 -0.249648 2 F s + 11 0.237951 2 F s - Vector 9 Occ=2.000000D+00 E=-9.672086D-01 - MO Center= 2.8D-02, 2.5D-02, 3.5D-02, r^2= 2.7D+00 + Vector 9 Occ=2.000000D+00 E=-9.690729D-01 + MO Center= 4.1D-02, -6.4D-02, 4.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.459206 1 C s 30 0.332264 6 Cl s - 34 0.321701 6 Cl s 26 -0.274918 6 Cl s - 2 0.179151 1 C s 1 -0.164636 1 C s - 15 -0.150062 2 F s + 6 0.446705 1 C s 30 0.346790 6 Cl s + 34 0.337202 6 Cl s 26 -0.287289 6 Cl s + 2 0.174347 1 C s 1 -0.160223 1 C s - Vector 10 Occ=2.000000D+00 E=-9.348611D-01 - MO Center= 1.5D-01, -7.4D-01, 8.9D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.371553D-01 + MO Center= 1.4D-01, -6.5D-01, 8.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.464956 6 Cl s 30 0.444096 6 Cl s - 26 -0.375421 6 Cl s 6 -0.364325 1 C s + 34 0.453950 6 Cl s 30 0.432768 6 Cl s + 6 -0.379738 1 C s 26 -0.366034 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.545688D-01 + Vector 11 Occ=2.000000D+00 E=-6.554790D-01 MO Center= -1.3D-01, 1.2D+00, 2.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.327984 1 C pz 19 0.235553 3 H s - 9 0.227495 1 C pz 3 0.185683 1 C px + 5 0.327761 1 C pz 19 0.235667 3 H s + 9 0.226957 1 C pz 3 0.186009 1 C px - Vector 12 Occ=2.000000D+00 E=-6.086969D-01 + Vector 12 Occ=2.000000D+00 E=-6.094232D-01 MO Center= -2.3D-01, 1.1D+00, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.316949 1 C px 7 0.264689 1 C px - 21 0.208426 4 H s 23 -0.204985 5 H s - 5 -0.189853 1 C pz 16 0.174992 2 F px - 12 0.160962 2 F px 9 -0.158335 1 C pz + 3 0.316823 1 C px 7 0.264115 1 C px + 21 0.208648 4 H s 23 -0.205057 5 H s + 5 -0.190418 1 C pz 16 0.174436 2 F px + 12 0.160537 2 F px 9 -0.158533 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.124685D-01 + Vector 13 Occ=2.000000D+00 E=-5.133251D-01 MO Center= -1.5D-01, 2.5D+00, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.482023 2 F pz 14 0.411959 2 F pz - 16 0.258488 2 F px 12 0.221338 2 F px - 17 0.156993 2 F py 8 -0.151831 1 C py + 18 0.481062 2 F pz 14 0.411146 2 F pz + 16 0.259912 2 F px 12 0.222562 2 F px + 17 0.156930 2 F py 8 -0.151945 1 C py - Vector 14 Occ=2.000000D+00 E=-5.043458D-01 + Vector 14 Occ=2.000000D+00 E=-5.050212D-01 MO Center= -1.8D-01, 2.4D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.497902 2 F px 12 0.425472 2 F px - 18 -0.289776 2 F pz 14 -0.247574 2 F pz + 16 0.497587 2 F px 12 0.425360 2 F px + 18 -0.290776 2 F pz 14 -0.248538 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.863647D-01 - MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-4.872954D-01 + MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.471075 2 F py 13 0.393830 2 F py - 8 -0.167251 1 C py 18 -0.168044 2 F pz - 16 -0.165646 2 F px 5 0.159196 1 C pz - 19 0.150508 3 H s + 17 0.470709 2 F py 13 0.393590 2 F py + 18 -0.168899 2 F pz 8 -0.167504 1 C py + 16 -0.164592 2 F px 5 0.159010 1 C pz + 19 0.150143 3 H s - Vector 16 Occ=2.000000D+00 E=-3.670035D-01 + Vector 16 Occ=2.000000D+00 E=-3.701214D-01 MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.550248 6 Cl pz 33 0.523756 6 Cl pz - 29 -0.250397 6 Cl pz 35 0.186300 6 Cl px - 31 0.177346 6 Cl px + 37 0.580757 6 Cl pz 33 0.552868 6 Cl pz + 29 -0.264306 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.666609D-01 + Vector 17 Occ=2.000000D+00 E=-3.698951D-01 MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.546654 6 Cl px 31 0.520838 6 Cl px - 27 -0.248939 6 Cl px 37 -0.185945 6 Cl pz - 33 -0.177110 6 Cl pz + 35 0.577412 6 Cl px 31 0.550002 6 Cl px + 27 -0.262897 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.612738D-01 + Vector 18 Occ=2.000000D+00 E=-3.642706D-01 MO Center= 2.8D-01, -1.5D+00, 1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.570834 6 Cl py 32 0.541181 6 Cl py - 28 -0.258673 6 Cl py + 36 0.570619 6 Cl py 32 0.541065 6 Cl py + 28 -0.258599 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.026559D-01 + Vector 19 Occ=0.000000D+00 E= 2.016655D-01 MO Center= -1.8D-01, 1.4D+00, -4.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.682298 1 C py 4 0.402646 1 C py - 17 0.404342 2 F py 15 -0.318424 2 F s - 13 0.255604 2 F py 20 0.229782 3 H s - 7 -0.201575 1 C px 9 -0.189950 1 C pz + 8 0.682566 1 C py 17 0.404553 2 F py + 4 0.402310 1 C py 15 -0.318427 2 F s + 13 0.255755 2 F py 20 0.230469 3 H s + 7 -0.200895 1 C px 9 -0.190464 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.120710D-01 + Vector 20 Occ=0.000000D+00 E= 3.113554D-01 MO Center= -2.8D-01, 7.1D-01, -4.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.259268 1 C s 22 -1.308841 4 H s - 24 -1.278289 5 H s 20 -0.721292 3 H s - 8 -0.445605 1 C py 9 -0.282520 1 C pz - 1 -0.155545 1 C s + 6 2.261180 1 C s 22 -1.301230 4 H s + 24 -1.282866 5 H s 20 -0.726124 3 H s + 8 -0.445334 1 C py 9 -0.276755 1 C pz + 1 -0.155655 1 C s - Vector 21 Occ=0.000000D+00 E= 3.581395D-01 - MO Center= -3.8D-01, 7.1D-01, -5.1D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.574692D-01 + MO Center= -3.8D-01, 7.1D-01, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.527953 5 H s 22 1.510423 4 H s - 7 -1.197569 1 C px 9 0.717416 1 C pz - 3 -0.267177 1 C px 8 -0.167352 1 C py - 5 0.158879 1 C pz + 24 -1.524297 5 H s 22 1.513686 4 H s + 7 -1.198916 1 C px 9 0.714530 1 C pz + 3 -0.267620 1 C px 8 -0.166200 1 C py + 5 0.158910 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.869464D-01 + Vector 22 Occ=0.000000D+00 E= 3.860206D-01 MO Center= 2.9D-01, 1.0D+00, 7.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.463025 3 H s 9 -1.393961 1 C pz - 6 -0.941461 1 C s 7 -0.795179 1 C px - 24 -0.666174 5 H s 22 -0.620704 4 H s - 8 -0.339247 1 C py 5 -0.213798 1 C pz + 20 2.461034 3 H s 9 -1.395354 1 C pz + 6 -0.936584 1 C s 7 -0.792116 1 C px + 24 -0.665008 5 H s 22 -0.626787 4 H s + 8 -0.339519 1 C py 5 -0.214775 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.376831D-01 + Vector 23 Occ=0.000000D+00 E= 7.349321D-01 MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751821 6 Cl s 34 -1.603678 6 Cl s - 26 -0.420766 6 Cl s 6 -0.367704 1 C s - 4 -0.227406 1 C py 36 0.194445 6 Cl py - 32 -0.193040 6 Cl py 20 0.156335 3 H s + 30 1.752840 6 Cl s 34 -1.604905 6 Cl s + 26 -0.420937 6 Cl s 6 -0.370612 1 C s + 4 -0.227551 1 C py 36 0.190047 6 Cl py + 32 -0.188213 6 Cl py 20 0.158365 3 H s - Vector 24 Occ=0.000000D+00 E= 8.478280D-01 - MO Center= 5.9D-02, -7.1D-01, -4.1D-02, r^2= 3.6D+00 + Vector 24 Occ=0.000000D+00 E= 8.456047D-01 + MO Center= 6.6D-02, -7.5D-01, -3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.963780 1 C pz 33 -0.882861 6 Cl pz - 37 0.797546 6 Cl pz 7 0.467579 1 C px - 20 -0.413920 3 H s 19 -0.381690 3 H s - 31 -0.363166 6 Cl px 5 -0.348940 1 C pz - 35 0.328661 6 Cl px 29 0.258059 6 Cl pz + 9 0.950980 1 C pz 33 -0.896545 6 Cl pz + 37 0.810869 6 Cl pz 7 0.453721 1 C px + 20 -0.411770 3 H s 19 -0.375782 3 H s + 31 -0.356847 6 Cl px 5 -0.341829 1 C pz + 35 0.323280 6 Cl px 29 0.261980 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.595902D-01 + Vector 25 Occ=0.000000D+00 E= 8.568133D-01 MO Center= 2.3D-01, -1.1D+00, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.981001 6 Cl px 35 -0.897805 6 Cl px - 7 -0.646826 1 C px 33 -0.468414 6 Cl pz - 37 0.428748 6 Cl pz 27 -0.285766 6 Cl px - 23 -0.283747 5 H s 21 0.260959 4 H s - 3 0.251603 1 C px 9 0.252100 1 C pz + 31 0.991817 6 Cl px 35 -0.908285 6 Cl px + 7 -0.638160 1 C px 33 -0.461669 6 Cl pz + 37 0.422889 6 Cl pz 27 -0.288873 6 Cl px + 23 -0.279720 5 H s 21 0.253756 4 H s + 3 0.245275 1 C px 9 0.236505 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.982047D-01 + Vector 26 Occ=0.000000D+00 E= 8.954452D-01 MO Center= 2.2D-01, -1.2D+00, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.034298 6 Cl py 36 -0.932605 6 Cl py - 6 -0.354060 1 C s 4 -0.347276 1 C py - 31 -0.320565 6 Cl px 28 -0.301401 6 Cl py - 33 -0.296994 6 Cl pz 35 0.297310 6 Cl px - 37 0.279651 6 Cl pz 8 0.196461 1 C py + 32 1.038781 6 Cl py 36 -0.937800 6 Cl py + 6 -0.354193 1 C s 4 -0.345301 1 C py + 31 -0.316753 6 Cl px 28 -0.302628 6 Cl py + 33 -0.293394 6 Cl pz 35 0.293834 6 Cl px + 37 0.276243 6 Cl pz 8 0.194323 1 C py - Vector 27 Occ=0.000000D+00 E= 9.271807D-01 - MO Center= -4.8D-02, -2.8D-02, -1.3D-01, r^2= 4.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.257195D-01 + MO Center= -5.6D-02, 1.1D-02, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.071356 1 C pz 7 0.682640 1 C px - 33 0.594694 6 Cl pz 37 -0.591435 6 Cl pz - 5 -0.504763 1 C pz 32 0.384292 6 Cl py - 19 -0.377232 3 H s 36 -0.375312 6 Cl py - 3 -0.338038 1 C px 31 0.330405 6 Cl px + 9 1.085966 1 C pz 7 0.689403 1 C px + 33 0.585609 6 Cl pz 37 -0.583341 6 Cl pz + 5 -0.510349 1 C pz 19 -0.384218 3 H s + 32 0.374361 6 Cl py 36 -0.366771 6 Cl py + 3 -0.340812 1 C px 31 0.324858 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.437986D-01 - MO Center= -3.6D-02, 5.0D-01, 5.8D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.428498D-01 + MO Center= -3.9D-02, 5.3D-01, 5.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.040379 1 C px 9 -0.686255 1 C pz - 3 -0.575398 1 C px 35 -0.495667 6 Cl px - 31 0.486749 6 Cl px 21 -0.445712 4 H s - 23 0.417011 5 H s 5 0.374401 1 C pz - 37 0.333099 6 Cl pz 33 -0.328370 6 Cl pz + 7 1.048261 1 C px 9 -0.689146 1 C pz + 3 -0.578305 1 C px 35 -0.485719 6 Cl px + 31 0.475816 6 Cl px 21 -0.449012 4 H s + 23 0.420674 5 H s 5 0.375490 1 C pz + 37 0.325470 6 Cl pz 33 -0.320132 6 Cl pz center of mass -------------- - x = 0.14010870 y = 0.15592987 z = 0.27670146 + x = 0.14011497 y = 0.15592048 z = 0.27670868 moments of inertia (a.u.) ------------------ - 945.492027061008 103.565285139326 0.560951560623 - 103.565285139326 29.435958929457 -26.065204833988 - 0.560951560623 -26.065204833988 952.725536727422 + 945.500416925755 103.565059604523 0.560413502719 + 103.565059604523 29.436072531870 -26.064433880285 + 0.560413502719 -26.064433880285 952.734112836172 Mulliken analysis of the total density -------------------------------------- @@ -6080,19 +5953,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.543850 0.000000 4.290310 - 1 0 1 0 1.437660 0.000000 6.717205 - 1 0 0 1 -0.683278 0.000000 8.763697 + 1 1 0 0 -0.543807 0.000000 4.290506 + 1 0 1 0 1.441638 0.000000 6.716894 + 1 0 0 1 -0.683871 0.000000 8.763928 - 2 2 0 0 -20.138811 0.000000 12.371427 - 2 1 1 0 2.620051 0.000000 -49.426073 - 2 1 0 1 -0.040775 0.000000 1.033667 - 2 0 2 0 -43.077311 0.000000 453.327038 - 2 0 1 1 -0.741259 0.000000 13.118112 - 2 0 0 2 -20.024621 0.000000 10.628378 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.139615 0.000000 12.371506 + 2 1 1 0 2.615899 0.000000 -49.426062 + 2 1 0 1 -0.041624 0.000000 1.034006 + 2 0 2 0 -43.048005 0.000000 453.331039 + 2 0 1 1 -0.740447 0.000000 13.117645 + 2 0 0 2 -20.023651 0.000000 10.628482 NWChem Gradients Module ----------------------- @@ -6109,42 +5979,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.308296 1.946666 -0.165846 0.045327 -0.065159 0.064402 - 2 F -0.298753 5.149613 0.653443 0.017098 0.050499 0.041497 - 3 H 0.600980 1.995166 1.385975 -0.066127 0.037415 -0.103948 - 4 H 0.711717 1.536505 -1.859108 -0.003395 -0.016484 0.002212 - 5 H -2.152114 1.132881 -0.183621 0.008135 -0.014295 -0.004341 - 6 Cl 0.568722 -3.292580 0.266737 -0.001038 0.008025 0.000178 + 1 C -0.308345 1.946702 -0.165838 0.046250 -0.065534 0.064270 + 2 F -0.298718 5.149611 0.653448 0.016569 0.050108 0.041545 + 3 H 0.600968 1.995144 1.385960 -0.066087 0.037444 -0.103961 + 4 H 0.711710 1.536507 -1.859114 -0.003438 -0.016427 0.002200 + 5 H -2.152091 1.132897 -0.183622 0.007803 -0.014470 -0.004332 + 6 Cl 0.568733 -3.292610 0.266747 -0.001097 0.008879 0.000278 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.68847430643905 + neb: final energy -595.68918742551057 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36947254 1.58670674 -0.35221035 2.000 + 2 0.06118424 5.34906137 1.32487357 1.720 + 3 0.38914287 2.17178815 1.07952954 1.300 + 4 0.62645753 1.30941886 -2.07800381 1.300 + 5 -2.26002489 0.91397394 -0.41125621 1.300 + 6 0.67496930 -2.86269762 0.53464822 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.730 angstrom**2 + molecular volume = 67.441 angstrom**3 + G(cav/disp) = 1.404 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -6153,31 +6049,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36927622 1.58667378 -0.35207278 2.000 - 2 0.06118324 5.34905117 1.32483337 1.720 - 3 0.38926603 2.17185949 1.07967444 1.300 - 4 0.62647750 1.30941709 -2.07798107 1.300 - 5 -2.26036325 0.91391860 -0.41152244 1.300 - 6 0.67496921 -2.86266870 0.53464945 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 192 ) 192 - 2 ( 26, 438 ) 438 - 3 ( 8, 45 ) 45 - 4 ( 11, 146 ) 146 - 5 ( 14, 141 ) 141 - 6 ( 28, 480 ) 480 - number of -cosmo- surface points = 109 - molecular surface = 91.147 angstrom**2 - molecular volume = 56.479 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -6213,7 +6084,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 12.8s + Forming initial guess at 15.6s Loading old vectors from job with title : @@ -6221,7 +6092,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 12.8s + Starting SCF solution at 15.6s @@ -6235,277 +6106,265 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.898D+04 #integrals = 1.759D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6080309936 3.09D-03 8.82D-04 12.7 - 2 -595.6080325284 9.72D-05 7.40D-05 12.7 - 3 -595.6080324662 1.64D-05 1.20D-05 12.8 - 4 -595.6080325154 2.85D-06 1.39D-06 12.9 - 5 -595.6080325011 6.58D-07 2.79D-07 13.0 + 1 -595.6084393342 3.03D-03 8.52D-04 15.7 + 2 -595.6084401018 9.58D-05 7.32D-05 15.9 + 3 -595.6084401028 1.72D-05 1.29D-05 16.1 + 4 -595.6084401114 3.17D-06 2.30D-06 16.3 + 5 -595.6084401059 5.76D-07 4.26D-07 16.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6080325011 - (electrostatic) solvation energy = 595.6080325011 (******** kcal/mol) + sol phase energy = -595.6084401059 + (electrostatic) solvation energy = 595.6084401059 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.608032501118 - One-electron energy = -1000.647432081908 - Two-electron energy = 318.287531935109 - Nuclear repulsion energy = 80.297008801052 - COSMO energy = 6.454858844629 + Total SCF energy = -595.608440105928 + One-electron energy = -1000.700624765110 + Two-electron energy = 318.288522280379 + Nuclear repulsion energy = 80.297109806515 + COSMO energy = 6.506552572287 - Time for solution = 0.4s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -104.0095 - 2 -25.8861 - 3 -11.2495 - 4 -10.3987 - 5 -7.8618 - 6 -7.8608 - 7 -7.8608 - 8 -1.2999 - 9 -1.0072 - 10 -0.9453 - 11 -0.6781 - 12 -0.6205 - 13 -0.4199 - 14 -0.4048 - 15 -0.4007 - 16 -0.3896 - 17 -0.3891 - 18 -0.3540 - 19 0.1081 - 20 0.3039 - 21 0.3450 - 22 0.4392 - 23 0.7365 - 24 0.8201 - 25 0.8352 - 26 0.9169 - 27 0.9294 - 28 0.9323 + 1 -104.0113 + 2 -25.8869 + 3 -11.2506 + 4 -10.4005 + 5 -7.8637 + 6 -7.8626 + 7 -7.8626 + 8 -1.3007 + 9 -1.0088 + 10 -0.9467 + 11 -0.6792 + 12 -0.6216 + 13 -0.4212 + 14 -0.4058 + 15 -0.4016 + 16 -0.3915 + 17 -0.3912 + 18 -0.3553 + 19 0.1073 + 20 0.3031 + 21 0.3442 + 22 0.4381 + 23 0.7348 + 24 0.8185 + 25 0.8335 + 26 0.9152 + 27 0.9284 + 28 0.9309 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.299914D+00 + Vector 8 Occ=2.000000D+00 E=-1.300748D+00 MO Center= 3.1D-02, 2.8D+00, 6.9D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.816591 2 F s 10 -0.251619 2 F s - 11 0.232172 2 F s + 15 0.816633 2 F s 10 -0.251627 2 F s + 11 0.232171 2 F s - Vector 9 Occ=2.000000D+00 E=-1.007235D+00 - MO Center= 7.4D-02, -2.6D-01, 5.2D-02, r^2= 2.2D+00 + Vector 9 Occ=2.000000D+00 E=-1.008785D+00 + MO Center= 7.7D-02, -2.8D-01, 5.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.429862 1 C s 30 0.386862 6 Cl s - 34 0.350640 6 Cl s 26 -0.314965 6 Cl s - 2 0.168494 1 C s 1 -0.153487 1 C s + 6 0.426614 1 C s 30 0.389541 6 Cl s + 34 0.353714 6 Cl s 26 -0.317304 6 Cl s + 2 0.167338 1 C s 1 -0.152401 1 C s - Vector 10 Occ=2.000000D+00 E=-9.452691D-01 - MO Center= 1.1D-01, -3.9D-01, 9.2D-02, r^2= 2.6D+00 + Vector 10 Occ=2.000000D+00 E=-9.467251D-01 + MO Center= 1.1D-01, -3.7D-01, 8.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.434292 6 Cl s 6 0.426085 1 C s - 30 -0.407687 6 Cl s 26 0.344453 6 Cl s - 2 0.172408 1 C s 1 -0.152009 1 C s + 34 -0.432038 6 Cl s 6 0.429127 1 C s + 30 -0.404932 6 Cl s 26 0.342270 6 Cl s + 2 0.173638 1 C s 1 -0.153100 1 C s - Vector 11 Occ=2.000000D+00 E=-6.780669D-01 - MO Center= -1.6D-01, 9.2D-01, -8.9D-02, r^2= 1.2D+00 + Vector 11 Occ=2.000000D+00 E=-6.792323D-01 + MO Center= -1.6D-01, 9.2D-01, -8.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.355936 1 C pz 19 0.258313 3 H s - 9 0.246577 1 C pz 3 0.193515 1 C px + 5 0.355234 1 C pz 19 0.258400 3 H s + 9 0.246520 1 C pz 3 0.194705 1 C px - Vector 12 Occ=2.000000D+00 E=-6.204862D-01 - MO Center= -2.9D-01, 7.2D-01, -3.8D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-6.216231D-01 + MO Center= -2.8D-01, 7.2D-01, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.352561 1 C px 7 0.259127 1 C px - 21 0.233099 4 H s 23 -0.229104 5 H s - 5 -0.209787 1 C pz 22 0.165303 4 H s - 24 -0.161117 5 H s 9 -0.154115 1 C pz + 3 0.351869 1 C px 7 0.257494 1 C px + 21 0.233843 4 H s 23 -0.228807 5 H s + 5 -0.211191 1 C pz 22 0.165123 4 H s + 24 -0.162107 5 H s 9 -0.155392 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.198505D-01 - MO Center= 1.7D-01, 1.4D-01, 3.3D-01, r^2= 4.9D+00 + Vector 13 Occ=2.000000D+00 E=-4.211598D-01 + MO Center= 1.8D-01, 1.1D-01, 3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.403918 6 Cl py 36 0.382308 6 Cl py - 17 0.237586 2 F py 18 0.211138 2 F pz - 8 -0.198290 1 C py 13 0.195962 2 F py - 28 -0.192160 6 Cl py 14 0.172862 2 F pz + 32 0.406644 6 Cl py 36 0.385525 6 Cl py + 17 0.236758 2 F py 18 0.205135 2 F pz + 8 -0.196337 1 C py 13 0.195363 2 F py + 28 -0.193467 6 Cl py 14 0.168113 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.048061D-01 - MO Center= 3.5D-02, 2.7D+00, 6.9D-01, r^2= 7.8D-01 + Vector 14 Occ=2.000000D+00 E=-4.057919D-01 + MO Center= 3.6D-02, 2.7D+00, 6.9D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.538667 2 F px 12 0.438387 2 F px - 18 -0.315888 2 F pz 14 -0.257054 2 F pz + 16 0.542300 2 F px 12 0.441215 2 F px + 18 -0.309473 2 F pz 14 -0.251882 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.006961D-01 - MO Center= 5.7D-02, 2.4D+00, 6.6D-01, r^2= 2.0D+00 + Vector 15 Occ=2.000000D+00 E=-4.016128D-01 + MO Center= 6.1D-02, 2.4D+00, 6.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.414298 2 F pz 14 0.337520 2 F pz - 17 -0.315141 2 F py 16 0.289115 2 F px - 13 -0.262969 2 F py 20 0.249619 3 H s - 12 0.236487 2 F px 6 -0.223125 1 C s + 18 0.417105 2 F pz 14 0.339898 2 F pz + 17 -0.313842 2 F py 16 0.279543 2 F px + 13 -0.261754 2 F py 20 0.248558 3 H s + 12 0.228664 2 F px 6 -0.222877 1 C s - Vector 16 Occ=2.000000D+00 E=-3.896369D-01 - MO Center= 3.4D-01, -1.2D+00, 3.1D-01, r^2= 2.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.914634D-01 + MO Center= 3.3D-01, -1.2D+00, 3.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.487021 6 Cl pz 33 0.482544 6 Cl pz - 35 0.252800 6 Cl px 31 0.249908 6 Cl px - 29 -0.228671 6 Cl pz + 37 0.520561 6 Cl pz 33 0.515592 6 Cl pz + 29 -0.244339 6 Cl pz 35 0.168290 6 Cl px + 31 0.165866 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.891179D-01 - MO Center= 3.5D-01, -1.4D+00, 2.8D-01, r^2= 1.6D+00 + Vector 17 Occ=2.000000D+00 E=-3.911660D-01 + MO Center= 3.4D-01, -1.4D+00, 2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.495167 6 Cl px 31 0.492030 6 Cl px - 37 -0.265624 6 Cl pz 33 -0.263897 6 Cl pz - 27 -0.232984 6 Cl px + 35 0.528948 6 Cl px 31 0.524974 6 Cl px + 27 -0.248648 6 Cl px 37 -0.183555 6 Cl pz + 33 -0.182350 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.540375D-01 - MO Center= 1.5D-01, 1.2D+00, 5.4D-01, r^2= 5.2D+00 + Vector 18 Occ=2.000000D+00 E=-3.552615D-01 + MO Center= 1.5D-01, 1.2D+00, 5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.438502 2 F py 36 -0.377082 6 Cl py - 13 0.352650 2 F py 32 -0.335088 6 Cl py - 18 0.230402 2 F pz 14 0.181739 2 F pz - 28 0.160694 6 Cl py + 17 0.440168 2 F py 36 -0.374435 6 Cl py + 13 0.354028 2 F py 32 -0.332514 6 Cl py + 18 0.232284 2 F pz 14 0.183406 2 F pz + 28 0.159440 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.080507D-01 + Vector 19 Occ=0.000000D+00 E= 1.072846D-01 MO Center= -1.5D-01, 8.2D-01, -1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.679342 1 C py 4 0.421706 1 C py - 36 0.296533 6 Cl py 32 0.193966 6 Cl py - 17 0.183558 2 F py 7 -0.178274 1 C px - 9 -0.153975 1 C pz + 8 0.679350 1 C py 4 0.422075 1 C py + 36 0.295610 6 Cl py 32 0.193783 6 Cl py + 17 0.183510 2 F py 7 -0.178751 1 C px + 9 -0.152775 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.039381D-01 - MO Center= -4.0D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.030969D-01 + MO Center= -4.2D-01, 5.6D-01, -6.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.095825 1 C s 22 -1.403227 4 H s - 24 -1.349224 5 H s 9 -0.539715 1 C pz - 8 -0.345873 1 C py 20 -0.279553 3 H s - 7 -0.233575 1 C px + 6 2.097467 1 C s 22 -1.386813 4 H s + 24 -1.365052 5 H s 9 -0.531223 1 C pz + 8 -0.346655 1 C py 20 -0.281599 3 H s + 7 -0.245322 1 C px - Vector 21 Occ=0.000000D+00 E= 3.450372D-01 - MO Center= -4.5D-01, 5.9D-01, -6.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.441852D-01 + MO Center= -4.4D-01, 5.9D-01, -6.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.549011 5 H s 22 1.498142 4 H s - 7 -1.213656 1 C px 9 0.698446 1 C pz - 3 -0.264701 1 C px 8 -0.168722 1 C py - 5 0.152470 1 C pz + 24 -1.535141 5 H s 22 1.512556 4 H s + 7 -1.210796 1 C px 9 0.704243 1 C pz + 3 -0.264590 1 C px 8 -0.165175 1 C py + 5 0.153848 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.391871D-01 + Vector 22 Occ=0.000000D+00 E= 4.380786D-01 MO Center= 2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.926906 3 H s 6 -1.505948 1 C s - 9 -1.449227 1 C pz 7 -0.779831 1 C px - 8 -0.594755 1 C py 24 -0.503650 5 H s - 22 -0.467258 4 H s 15 -0.233499 2 F s - 17 0.193401 2 F py 5 -0.174591 1 C pz + 20 2.926962 3 H s 6 -1.504740 1 C s + 9 -1.449956 1 C pz 7 -0.779982 1 C px + 8 -0.595073 1 C py 24 -0.504472 5 H s + 22 -0.467888 4 H s 15 -0.233428 2 F s + 17 0.193414 2 F py 5 -0.174174 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.364828D-01 + Vector 23 Occ=0.000000D+00 E= 7.347993D-01 MO Center= 4.3D-01, -1.7D+00, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.735884 6 Cl s 34 -1.607818 6 Cl s - 26 -0.411634 6 Cl s 6 -0.338097 1 C s - 32 -0.321241 6 Cl py 36 0.292986 6 Cl py - 20 0.181717 3 H s + 30 1.737291 6 Cl s 34 -1.609338 6 Cl s + 26 -0.411922 6 Cl s 6 -0.338394 1 C s + 32 -0.320529 6 Cl py 36 0.292062 6 Cl py + 20 0.180951 3 H s - Vector 24 Occ=0.000000D+00 E= 8.201279D-01 - MO Center= 8.8D-02, -6.2D-01, 2.5D-02, r^2= 3.1D+00 + Vector 24 Occ=0.000000D+00 E= 8.184667D-01 + MO Center= 8.9D-02, -6.3D-01, 2.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.954018 1 C pz 33 -0.812431 6 Cl pz - 37 0.707132 6 Cl pz 20 -0.451225 3 H s - 7 0.448578 1 C px 19 -0.399461 3 H s - 8 0.390322 1 C py 32 -0.387850 6 Cl py - 5 -0.348470 1 C pz 36 0.345090 6 Cl py + 9 0.953812 1 C pz 33 -0.820350 6 Cl pz + 37 0.714559 6 Cl pz 20 -0.449241 3 H s + 7 0.440253 1 C px 19 -0.397279 3 H s + 8 0.387169 1 C py 32 -0.381958 6 Cl py + 5 -0.348780 1 C pz 36 0.339656 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.352225D-01 - MO Center= 2.4D-01, -8.2D-01, 1.9D-01, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.334525D-01 + MO Center= 2.4D-01, -8.4D-01, 1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.927292 6 Cl px 35 -0.830322 6 Cl px - 7 -0.672080 1 C px 33 -0.465750 6 Cl pz - 37 0.418751 6 Cl pz 3 0.302678 1 C px - 9 0.296778 1 C pz 23 -0.295164 5 H s - 21 0.284677 4 H s 27 -0.270797 6 Cl px + 31 0.935451 6 Cl px 35 -0.838278 6 Cl px + 7 -0.669365 1 C px 33 -0.459467 6 Cl pz + 37 0.413494 6 Cl pz 3 0.299643 1 C px + 23 -0.294279 5 H s 9 0.284151 1 C pz + 21 0.279662 4 H s 27 -0.273143 6 Cl px - Vector 26 Occ=0.000000D+00 E= 9.168672D-01 - MO Center= 1.8D-01, -6.9D-01, 1.1D-01, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 9.152449D-01 + MO Center= 1.8D-01, -7.0D-01, 1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.700968 1 C pz 37 -0.702840 6 Cl pz - 33 0.675740 6 Cl pz 36 0.589643 6 Cl py - 32 -0.577221 6 Cl py 35 -0.535660 6 Cl px - 31 0.515066 6 Cl px 8 0.487750 1 C py - 7 0.430892 1 C px 19 -0.410598 3 H s + 37 -0.701348 6 Cl pz 9 0.695484 1 C pz + 33 0.673845 6 Cl pz 36 0.617040 6 Cl py + 32 -0.602641 6 Cl py 35 -0.521623 6 Cl px + 31 0.501526 6 Cl px 8 0.488003 1 C py + 19 -0.408411 3 H s 7 0.404389 1 C px - Vector 27 Occ=0.000000D+00 E= 9.293886D-01 - MO Center= -9.5D-03, 2.2D-01, 5.0D-02, r^2= 3.5D+00 + Vector 27 Occ=0.000000D+00 E= 9.284162D-01 + MO Center= -4.1D-03, 2.3D-01, 4.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.101376 1 C px 3 -0.590423 1 C px - 35 -0.592792 6 Cl px 9 -0.545037 1 C pz - 31 0.543435 6 Cl px 23 0.444176 5 H s - 37 0.375398 6 Cl pz 21 -0.358904 4 H s - 33 -0.348341 6 Cl pz 5 0.306952 1 C pz + 7 1.132436 1 C px 3 -0.604270 1 C px + 35 -0.595312 6 Cl px 31 0.545206 6 Cl px + 9 -0.489209 1 C pz 23 0.458047 5 H s + 21 -0.345307 4 H s 37 0.344746 6 Cl pz + 33 -0.319046 6 Cl pz 5 0.281551 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.323166D-01 - MO Center= 1.2D-02, -4.0D-01, -6.2D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.308791D-01 + MO Center= 5.0D-03, -3.8D-01, -6.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.990599 1 C pz 36 -0.981140 6 Cl py - 32 0.889288 6 Cl py 34 -0.489380 6 Cl s - 5 -0.444792 1 C pz 30 0.434808 6 Cl s - 7 0.426506 1 C px 21 0.372029 4 H s - 37 -0.304649 6 Cl pz 23 0.281818 5 H s + 9 1.026207 1 C pz 36 -0.960418 6 Cl py + 32 0.869973 6 Cl py 34 -0.478299 6 Cl s + 5 -0.463709 1 C pz 30 0.424774 6 Cl s + 7 0.384552 1 C px 21 0.385147 4 H s + 37 -0.333467 6 Cl pz 33 0.308724 6 Cl pz center of mass -------------- - x = 0.27655322 y = 0.36220600 z = 0.55398832 + x = 0.27652225 y = 0.36219967 z = 0.55397629 moments of inertia (a.u.) ------------------ - 887.989851368738 75.694590673242 -5.198549410849 - 75.694590673242 47.412490501904 -59.808361265258 - -5.198549410849 -59.808361265258 876.696721474606 + 888.002700612637 75.698295381607 -5.200536863768 + 75.698295381607 47.417375968458 -59.809862699732 + -5.200536863768 -59.809862699732 876.707216252134 Mulliken analysis of the total density -------------------------------------- @@ -6526,19 +6385,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.877516 0.000000 8.564849 - 1 0 1 0 -0.746994 0.000000 13.391330 - 1 0 0 1 -1.745311 0.000000 17.490275 + 1 1 0 0 -0.873956 0.000000 8.563877 + 1 0 1 0 -0.738500 0.000000 13.391114 + 1 0 0 1 -1.747071 0.000000 17.489889 - 2 2 0 0 -19.688683 0.000000 14.250043 - 2 1 1 0 1.232000 0.000000 -33.817736 - 2 1 0 1 -0.364494 0.000000 7.693076 - 2 0 2 0 -47.230221 0.000000 419.195957 - 2 0 1 1 -4.268302 0.000000 33.656613 - 2 0 0 2 -20.925305 0.000000 27.052886 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.695555 0.000000 14.249266 + 2 1 1 0 1.234539 0.000000 -33.820097 + 2 1 0 1 -0.366645 0.000000 7.692913 + 2 0 2 0 -47.228561 0.000000 419.200178 + 2 0 1 1 -4.277040 0.000000 33.656882 + 2 0 0 2 -20.923231 0.000000 27.053966 NWChem Gradients Module ----------------------- @@ -6555,42 +6411,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.369276 1.586674 -0.352073 0.066621 0.080200 0.136224 - 2 F 0.061183 5.349051 1.324833 0.009072 0.009857 0.018349 - 3 H 0.389266 2.171859 1.079674 -0.084154 -0.053181 -0.157791 - 4 H 0.626478 1.309417 -2.077981 -0.003240 -0.018527 0.005210 - 5 H -2.260363 0.913919 -0.411522 0.011640 -0.016876 -0.002623 - 6 Cl 0.674969 -2.862669 0.534649 0.000061 -0.001473 0.000630 + 1 C -0.369473 1.586707 -0.352210 0.067685 0.079231 0.138063 + 2 F 0.061184 5.349061 1.324874 0.008941 0.009109 0.017334 + 3 H 0.389143 2.171788 1.079530 -0.084402 -0.052882 -0.158169 + 4 H 0.626458 1.309419 -2.078004 -0.003388 -0.018467 0.005174 + 5 H -2.260025 0.913974 -0.411256 0.011373 -0.016848 -0.002895 + 6 Cl 0.674969 -2.862698 0.534648 -0.000209 -0.000143 0.000494 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.60803250111837 + neb: final energy -595.60844010592791 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.43003461 1.23081698 -0.53635075 2.000 + 2 0.42169263 5.54668517 1.99668311 1.720 + 3 0.17582167 2.34668481 0.77010374 1.300 + 4 0.54075396 1.08156589 -2.29654478 1.300 + 5 -2.36729745 0.69440916 -0.63922777 1.300 + 6 0.78132030 -2.43191058 0.80291740 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 104.551 angstrom**2 + molecular volume = 64.723 angstrom**3 + G(cav/disp) = 1.383 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -6599,31 +6481,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.43007923 1.23165119 -0.53673943 2.000 - 2 0.42178205 5.54669103 1.99705333 1.720 - 3 0.17576738 2.34686585 0.77002845 1.300 - 4 0.54073443 1.08140802 -2.29670511 1.300 - 5 -2.36732232 0.69431916 -0.63934922 1.300 - 6 0.78137421 -2.43268382 0.80329294 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 28, 475 ) 475 - 3 ( 3, 7 ) 7 - 4 ( 13, 154 ) 154 - 5 ( 14, 150 ) 150 - 6 ( 27, 459 ) 459 - number of -cosmo- surface points = 108 - molecular surface = 91.180 angstrom**2 - molecular volume = 56.435 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -6659,7 +6516,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 13.7s + Forming initial guess at 16.6s Loading old vectors from job with title : @@ -6667,7 +6524,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 13.7s + Starting SCF solution at 16.6s @@ -6680,279 +6537,267 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 108 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 108 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.853D+04 #integrals = 1.752D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6296353342 2.31D-03 9.14D-04 13.6 - 2 -595.6296362422 4.20D-05 2.89D-05 13.7 - 3 -595.6296364191 1.94D-06 1.34D-06 13.8 - 4 -595.6296364924 6.30D-07 3.73D-07 13.8 + 1 -595.6297852328 2.72D-03 1.03D-03 16.7 + 2 -595.6297858799 1.11D-04 9.40D-05 16.8 + 3 -595.6297858826 2.46D-05 2.16D-05 17.0 + 4 -595.6297858825 5.56D-06 4.90D-06 17.2 + 5 -595.6297858847 1.26D-06 1.11D-06 17.3 + 6 -595.6297858841 2.89D-07 2.52D-07 17.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6296364924 - (electrostatic) solvation energy = 595.6296364924 (******** kcal/mol) + sol phase energy = -595.6297858841 + (electrostatic) solvation energy = 595.6297858841 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.629636492431 - One-electron energy = -1001.979459631085 - Two-electron energy = 318.915295194253 - Nuclear repulsion energy = 81.017902261246 - COSMO energy = 6.416625683155 + Total SCF energy = -595.629785884090 + One-electron energy = -1002.035576629540 + Two-electron energy = 318.925623041836 + Nuclear repulsion energy = 81.031505719206 + COSMO energy = 6.448661984408 - Time for solution = 0.3s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -104.0565 - 2 -25.8089 - 3 -11.2328 - 4 -10.4469 - 5 -7.9104 - 6 -7.9080 - 7 -7.9080 - 8 -1.2367 - 9 -1.0524 - 10 -0.9363 - 11 -0.6500 - 12 -0.6145 - 13 -0.4475 - 14 -0.4231 - 15 -0.4210 - 16 -0.3458 - 17 -0.3450 - 18 -0.3306 - 19 0.1200 - 20 0.3041 - 21 0.3429 - 22 0.4998 - 23 0.7296 - 24 0.8061 - 25 0.8166 - 26 0.8806 - 27 0.9333 - 28 0.9345 + 1 -104.0576 + 2 -25.8097 + 3 -11.2338 + 4 -10.4480 + 5 -7.9114 + 6 -7.9091 + 7 -7.9091 + 8 -1.2376 + 9 -1.0535 + 10 -0.9372 + 11 -0.6506 + 12 -0.6157 + 13 -0.4486 + 14 -0.4241 + 15 -0.4222 + 16 -0.3469 + 17 -0.3457 + 18 -0.3314 + 19 0.1193 + 20 0.3029 + 21 0.3418 + 22 0.4996 + 23 0.7287 + 24 0.8053 + 25 0.8155 + 26 0.8795 + 27 0.9323 + 28 0.9338 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.236706D+00 + Vector 8 Occ=2.000000D+00 E=-1.237555D+00 MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.825801 2 F s 10 -0.252782 2 F s - 11 0.229332 2 F s + 15 0.825858 2 F s 10 -0.252788 2 F s + 11 0.229318 2 F s - Vector 9 Occ=2.000000D+00 E=-1.052405D+00 + Vector 9 Occ=2.000000D+00 E=-1.053519D+00 MO Center= 2.0D-01, -6.6D-01, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.478900 6 Cl s 34 0.409682 6 Cl s - 26 -0.384931 6 Cl s 6 0.352360 1 C s + 30 0.479011 6 Cl s 34 0.409774 6 Cl s + 26 -0.385027 6 Cl s 6 0.352099 1 C s - Vector 10 Occ=2.000000D+00 E=-9.363210D-01 - MO Center= -3.7D-02, 9.6D-02, -6.9D-02, r^2= 2.2D+00 + Vector 10 Occ=2.000000D+00 E=-9.372206D-01 + MO Center= -3.8D-02, 9.6D-02, -7.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548407 1 C s 34 -0.353263 6 Cl s - 30 -0.320285 6 Cl s 26 0.267748 6 Cl s - 2 0.192777 1 C s 1 -0.181838 1 C s + 6 0.548599 1 C s 34 -0.353155 6 Cl s + 30 -0.320131 6 Cl s 26 0.267613 6 Cl s + 2 0.192785 1 C s 1 -0.181866 1 C s - Vector 11 Occ=2.000000D+00 E=-6.499826D-01 + Vector 11 Occ=2.000000D+00 E=-6.506335D-01 MO Center= -1.8D-01, 7.6D-01, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.323419 1 C pz 19 0.255295 3 H s - 9 0.252384 1 C pz 4 0.213378 1 C py - 3 0.165274 1 C px 8 0.163091 1 C py + 5 0.322833 1 C pz 19 0.255298 3 H s + 9 0.251805 1 C pz 4 0.213674 1 C py + 3 0.166426 1 C px 8 0.163580 1 C py - Vector 12 Occ=2.000000D+00 E=-6.144513D-01 - MO Center= -3.1D-01, 5.2D-01, -4.7D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.156917D-01 + MO Center= -3.1D-01, 5.2D-01, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.342923 1 C px 7 0.263038 1 C px - 21 0.228261 4 H s 23 -0.222937 5 H s - 5 -0.203482 1 C pz 22 0.163613 4 H s - 24 -0.160166 5 H s 9 -0.156637 1 C pz + 3 0.342114 1 C px 7 0.261710 1 C px + 21 0.228833 4 H s 23 -0.222601 5 H s + 5 -0.204434 1 C pz 22 0.164095 4 H s + 24 -0.161058 5 H s 9 -0.157777 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.475209D-01 + Vector 13 Occ=2.000000D+00 E=-4.485690D-01 MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.472467 6 Cl py 36 0.421041 6 Cl py - 28 -0.224118 6 Cl py 8 -0.180129 1 C py - 4 -0.153948 1 C py + 32 0.471720 6 Cl py 36 0.419917 6 Cl py + 28 -0.223743 6 Cl py 8 -0.180489 1 C py + 4 -0.154130 1 C py - Vector 14 Occ=2.000000D+00 E=-4.231262D-01 + Vector 14 Occ=2.000000D+00 E=-4.241257D-01 MO Center= 4.0D-01, -1.2D+00, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.476017 6 Cl pz 37 0.449322 6 Cl pz - 31 0.271963 6 Cl px 35 0.257074 6 Cl px - 29 -0.222442 6 Cl pz 32 0.195447 6 Cl py - 36 0.184460 6 Cl py + 33 0.483152 6 Cl pz 37 0.456050 6 Cl pz + 31 0.259036 6 Cl px 35 0.244735 6 Cl px + 29 -0.225763 6 Cl pz 32 0.195877 6 Cl py + 36 0.184494 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.210371D-01 + Vector 15 Occ=2.000000D+00 E=-4.221963D-01 MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.494424 6 Cl px 35 0.466903 6 Cl px - 33 -0.303371 6 Cl pz 37 -0.286254 6 Cl pz - 27 -0.230786 6 Cl px + 31 0.500704 6 Cl px 35 0.473074 6 Cl px + 33 -0.291487 6 Cl pz 37 -0.275116 6 Cl pz + 27 -0.233735 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.458263D-01 + Vector 16 Occ=2.000000D+00 E=-3.468737D-01 MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.610830 2 F px 12 0.483899 2 F px - 18 -0.202543 2 F pz 14 -0.161134 2 F pz + 16 0.583801 2 F px 12 0.462396 2 F px + 18 -0.266993 2 F pz 14 -0.211810 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.449767D-01 + Vector 17 Occ=2.000000D+00 E=-3.457480D-01 MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.562901 2 F pz 14 0.444010 2 F pz - 17 -0.237152 2 F py 16 0.199696 2 F px - 13 -0.192377 2 F py 12 0.157508 2 F px + 18 0.534419 2 F pz 14 0.421383 2 F pz + 16 0.267890 2 F px 17 -0.235518 2 F py + 12 0.211625 2 F px 13 -0.191166 2 F py - Vector 18 Occ=2.000000D+00 E=-3.306194D-01 + Vector 18 Occ=2.000000D+00 E=-3.314309D-01 MO Center= 2.1D-01, 2.7D+00, 9.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.550871 2 F py 13 0.449007 2 F py - 20 -0.339120 3 H s 6 0.314365 1 C s - 18 0.225459 2 F pz 14 0.183686 2 F pz - 9 0.175465 1 C pz + 17 0.549674 2 F py 13 0.448020 2 F py + 20 -0.337459 3 H s 6 0.313288 1 C s + 18 0.227763 2 F pz 14 0.185532 2 F pz + 9 0.174789 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.200131D-01 + Vector 19 Occ=0.000000D+00 E= 1.192766D-01 MO Center= -6.9D-02, 1.8D-01, -1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.754099 1 C py 36 0.513966 6 Cl py - 4 0.352838 1 C py 6 -0.334324 1 C s - 34 0.266789 6 Cl s 32 0.261071 6 Cl py - 9 -0.257734 1 C pz 7 -0.244450 1 C px - 37 -0.181065 6 Cl pz 35 -0.164964 6 Cl px + 8 0.754681 1 C py 36 0.514689 6 Cl py + 4 0.352784 1 C py 6 -0.336933 1 C s + 34 0.267585 6 Cl s 32 0.261255 6 Cl py + 9 -0.257039 1 C pz 7 -0.244153 1 C px + 37 -0.181303 6 Cl pz 35 -0.165146 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.041038D-01 - MO Center= -4.8D-01, 4.5D-01, -7.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.028731D-01 + MO Center= -4.9D-01, 4.5D-01, -7.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.041301 1 C s 22 -1.384858 4 H s - 24 -1.386581 5 H s 9 -0.636146 1 C pz - 7 -0.332893 1 C px 8 -0.223466 1 C py - 20 -0.161827 3 H s 30 0.151288 6 Cl s + 6 2.039346 1 C s 24 -1.390413 5 H s + 22 -1.381732 4 H s 9 -0.636750 1 C pz + 7 -0.336261 1 C px 8 -0.223910 1 C py + 20 -0.158317 3 H s 30 0.151535 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.429027D-01 + Vector 21 Occ=0.000000D+00 E= 3.418453D-01 MO Center= -4.7D-01, 4.7D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.526346 4 H s 24 -1.527677 5 H s - 7 -1.242764 1 C px 9 0.712589 1 C pz - 3 -0.251755 1 C px 8 -0.163541 1 C py + 22 1.529053 4 H s 24 -1.524582 5 H s + 7 -1.241737 1 C px 9 0.713807 1 C pz + 3 -0.251948 1 C px 8 -0.162870 1 C py - Vector 22 Occ=0.000000D+00 E= 4.998023D-01 + Vector 22 Occ=0.000000D+00 E= 4.996441D-01 MO Center= 1.4D-01, 1.2D+00, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.712927 3 H s 6 -1.403746 1 C s - 9 -1.237815 1 C pz 8 -0.946201 1 C py - 7 -0.593165 1 C px 24 -0.417827 5 H s - 22 -0.397611 4 H s 15 -0.305536 2 F s - 17 0.301627 2 F py 5 -0.176813 1 C pz + 20 2.712577 3 H s 6 -1.406058 1 C s + 9 -1.237293 1 C pz 8 -0.946109 1 C py + 7 -0.592741 1 C px 24 -0.416682 5 H s + 22 -0.394818 4 H s 15 -0.305507 2 F s + 17 0.301424 2 F py 5 -0.175784 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.296283D-01 + Vector 23 Occ=0.000000D+00 E= 7.287203D-01 MO Center= 5.2D-01, -1.6D+00, 5.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.700639 6 Cl s 34 -1.635113 6 Cl s - 32 -0.413691 6 Cl py 26 -0.391726 6 Cl s - 36 0.322248 6 Cl py 6 -0.271263 1 C s - 20 0.190770 3 H s 8 -0.183301 1 C py - 33 0.173400 6 Cl pz 31 0.152950 6 Cl px + 30 1.701064 6 Cl s 34 -1.635916 6 Cl s + 32 -0.414484 6 Cl py 26 -0.391761 6 Cl s + 36 0.322534 6 Cl py 6 -0.271124 1 C s + 20 0.191325 3 H s 8 -0.183597 1 C py + 33 0.173230 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.061372D-01 - MO Center= 2.4D-01, -7.8D-01, 2.4D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.053407D-01 + MO Center= 2.4D-01, -7.8D-01, 2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.824666 6 Cl pz 37 -0.703759 6 Cl pz - 32 0.574758 6 Cl py 9 -0.556123 1 C pz - 36 -0.557509 6 Cl py 8 -0.487997 1 C py - 19 0.345040 3 H s 31 0.344696 6 Cl px - 20 0.285159 3 H s 35 -0.284542 6 Cl px + 33 0.832853 6 Cl pz 37 -0.711627 6 Cl pz + 32 0.570808 6 Cl py 9 -0.556630 1 C pz + 36 -0.553630 6 Cl py 8 -0.484636 1 C py + 19 0.343580 3 H s 31 0.334224 6 Cl px + 20 0.283044 3 H s 35 -0.275383 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.165802D-01 + Vector 25 Occ=0.000000D+00 E= 8.154641D-01 MO Center= 3.2D-01, -9.3D-01, 3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.983494 6 Cl px 35 -0.888832 6 Cl px - 33 -0.516743 6 Cl pz 37 0.470683 6 Cl pz - 7 -0.437989 1 C px 27 -0.285316 6 Cl px - 23 -0.235598 5 H s 21 0.232422 4 H s - 3 0.228592 1 C px 9 0.223811 1 C pz + 31 0.989564 6 Cl px 35 -0.894423 6 Cl px + 33 -0.505415 6 Cl pz 37 0.460595 6 Cl pz + 7 -0.440723 1 C px 27 -0.287073 6 Cl px + 23 -0.237030 5 H s 3 0.229064 1 C px + 21 0.230160 4 H s 9 0.214361 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.805901D-01 + Vector 26 Occ=0.000000D+00 E= 8.795397D-01 MO Center= 1.2D-01, -5.2D-01, 8.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.006113 6 Cl py 34 0.955505 6 Cl s - 8 0.947178 1 C py 32 -0.715708 6 Cl py - 37 -0.703623 6 Cl pz 30 -0.689899 6 Cl s - 33 0.570041 6 Cl pz 35 -0.534236 6 Cl px - 31 0.422268 6 Cl px 4 -0.408506 1 C py + 36 1.010366 6 Cl py 34 0.956786 6 Cl s + 8 0.948237 1 C py 32 -0.718906 6 Cl py + 37 -0.702892 6 Cl pz 30 -0.690077 6 Cl s + 33 0.569028 6 Cl pz 35 -0.530632 6 Cl px + 31 0.418197 6 Cl px 4 -0.408764 1 C py - Vector 27 Occ=0.000000D+00 E= 9.332942D-01 - MO Center= -5.5D-02, 3.5D-01, -3.2D-02, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.322680D-01 + MO Center= -6.3D-02, 3.5D-01, -2.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.192744 1 C px 9 -0.671376 1 C pz - 3 -0.626797 1 C px 35 -0.586082 6 Cl px - 31 0.451496 6 Cl px 23 0.445954 5 H s - 21 -0.439733 4 H s 5 0.354518 1 C pz - 37 0.339119 6 Cl pz 33 -0.264777 6 Cl pz + 7 1.179894 1 C px 9 -0.696795 1 C pz + 3 -0.620003 1 C px 35 -0.582436 6 Cl px + 31 0.448065 6 Cl px 21 -0.445069 4 H s + 23 0.441700 5 H s 5 0.366634 1 C pz + 37 0.347084 6 Cl pz 33 -0.270893 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.345150D-01 - MO Center= -8.1D-02, 4.8D-02, -1.6D-01, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.337594D-01 + MO Center= -7.5D-02, 5.1D-02, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.277068 1 C pz 7 0.675753 1 C px - 36 -0.662024 6 Cl py 5 -0.588429 1 C pz - 32 0.496702 6 Cl py 8 0.477420 1 C py - 37 -0.454106 6 Cl pz 19 -0.403468 3 H s - 33 0.363390 6 Cl pz 34 -0.342030 6 Cl s + 9 1.263026 1 C pz 7 0.699392 1 C px + 36 -0.660738 6 Cl py 5 -0.581271 1 C pz + 32 0.495778 6 Cl py 8 0.482920 1 C py + 37 -0.447670 6 Cl pz 19 -0.403891 3 H s + 33 0.357788 6 Cl pz 34 -0.339186 6 Cl s center of mass -------------- - x = 0.41327661 y = 0.56884119 z = 0.83210026 + x = 0.41323386 y = 0.56908738 z = 0.83188079 moments of inertia (a.u.) ------------------ - 854.888130725304 45.250320096154 -17.406939149798 - 45.250320096154 81.488677929744 -100.393654797200 - -17.406939149798 -100.393654797200 815.679358705145 + 854.681221710291 45.234447991980 -17.395015455220 + 45.234447991980 81.456423273058 -100.413548533548 + -17.395015455220 -100.413548533548 815.499744352702 Mulliken analysis of the total density -------------------------------------- @@ -6973,19 +6818,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.089754 0.000000 12.848104 - 1 0 1 0 -2.890972 0.000000 20.077095 - 1 0 0 1 -2.590335 0.000000 26.242998 + 1 1 0 0 -1.085508 0.000000 12.846749 + 1 0 1 0 -2.893535 0.000000 20.085248 + 1 0 0 1 -2.586395 0.000000 26.235971 - 2 2 0 0 -19.612877 0.000000 19.017689 - 2 1 1 0 -1.130173 0.000000 -15.083432 - 2 1 0 1 -1.096745 0.000000 20.043349 - 2 0 2 0 -49.404161 0.000000 393.758281 - 2 0 1 1 -8.934506 0.000000 61.385770 - 2 0 0 2 -23.035458 0.000000 54.868851 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.618380 0.000000 19.015270 + 2 1 1 0 -1.131195 0.000000 -15.072930 + 2 1 0 1 -1.095636 0.000000 20.033259 + 2 0 2 0 -49.405941 0.000000 393.681042 + 2 0 1 1 -8.934826 0.000000 61.398700 + 2 0 0 2 -23.037883 0.000000 54.842012 NWChem Gradients Module ----------------------- @@ -7002,38 +6844,63 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.430079 1.231651 -0.536739 0.024358 0.118913 0.070369 - 2 F 0.421782 5.546691 1.997053 0.000466 0.006931 0.001167 - 3 H 0.175767 2.346866 0.770028 -0.034518 -0.086633 -0.080943 - 4 H 0.540734 1.081408 -2.296705 -0.000924 -0.009847 0.005062 - 5 H -2.367322 0.694319 -0.639349 0.007942 -0.010051 0.000709 - 6 Cl 0.781374 -2.432684 0.803293 0.002675 -0.019311 0.003637 + 1 C -0.430035 1.230817 -0.536351 0.027106 0.115609 0.072904 + 2 F 0.421693 5.546685 1.996683 -0.002143 0.004752 -0.000128 + 3 H 0.175822 2.346685 0.770104 -0.034001 -0.086492 -0.080651 + 4 H 0.540754 1.081566 -2.296545 -0.000703 -0.010020 0.004561 + 5 H -2.367297 0.694409 -0.639228 0.007365 -0.009381 0.000697 + 6 Cl 0.781320 -2.431911 0.802917 0.002375 -0.014467 0.002618 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.62963649243113 - neb: sum0a,sum0b,sum0,sum0_old= 0.12545353480843813 0.12266350311953640 0.12266350311953640 0.12545353480843813 1 T 1.0000000000000002E-002 - neb: imax,Gmax= 45 0.15285907435506088 + neb: final energy -595.62978588409032 + neb: sum0a,sum0b,sum0,sum0_old= 0.12545837978702759 0.12264851485172701 0.12264851485172701 0.12545837978702759 1 T 1.0000000000000002E-002 + neb: imax,Gmax= 45 0.15326971863291167 neb: Path Energy # 3 neb: ---------------------------- - neb: 1 -595.76267000745702 - neb: 2 -595.68847430643905 - neb: 3 -595.60803250111837 - neb: 4 -595.62963649243113 - neb: 5 -595.64682393904843 + neb: 1 -595.76451116750650 + neb: 2 -595.68918742551057 + neb: 3 -595.60844010592791 + neb: 4 -595.62978588409032 + neb: 5 -595.64853154875811 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: + neb: + neb: * + neb: + neb: * + neb: + neb: + neb: + neb: + neb: * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.300E+01 0.500E+01 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76267000745702 +energy= -595.764511 C -0.129967 1.217025 0.011417 F -0.349175 2.621331 -0.010145 H 0.429645 0.964579 0.895286 @@ -7041,31 +6908,31 @@ H 0.422060 0.933614 -0.867230 H -1.081276 0.715716 0.024032 Cl 0.244232 -1.971061 -0.001723 6 - energy= -595.68847430643905 -C -0.163143 1.030131 -0.087762 -F -0.158093 2.725057 0.345787 -H 0.318025 1.055796 0.733426 -H 0.376624 0.813083 -0.983797 -H -1.138849 0.599495 -0.097168 -Cl 0.300955 -1.742358 0.141151 +energy= -595.689187 +C -0.163169 1.030150 -0.087757 +F -0.158075 2.725056 0.345790 +H 0.318018 1.055784 0.733418 +H 0.376621 0.813084 -0.983800 +H -1.138837 0.599503 -0.097169 +Cl 0.300960 -1.742373 0.141156 6 - energy= -595.60803250111837 -C -0.195412 0.839631 -0.186309 -F 0.032377 2.830595 0.701071 -H 0.205991 1.149298 0.571339 -H 0.331517 0.692913 -1.099620 -H -1.196132 0.483625 -0.217768 -Cl 0.357178 -1.514858 0.282924 +energy= -595.608440 +C -0.195516 0.839649 -0.186382 +F 0.032377 2.830600 0.701093 +H 0.205925 1.149260 0.571262 +H 0.331507 0.692914 -1.099632 +H -1.195953 0.483654 -0.217627 +Cl 0.357178 -1.514874 0.282924 6 - energy= -595.62963649243113 -C -0.227588 0.651761 -0.284030 -F 0.223197 2.935181 1.056795 -H 0.093012 1.241907 0.407481 -H 0.286144 0.572256 -1.215364 -H -1.252733 0.367418 -0.338329 -Cl 0.413485 -1.287320 0.425084 +energy= -595.629786 +C -0.227564 0.651320 -0.283824 +F 0.223150 2.935178 1.056599 +H 0.093041 1.241812 0.407521 +H 0.286155 0.572340 -1.215279 +H -1.252719 0.367465 -0.338265 +Cl 0.413457 -1.286911 0.424885 6 - energy= -595.64682393904843 +energy= -595.648532 C -0.260082 0.465317 -0.381633 F 0.414123 3.040166 1.412717 H -0.019845 1.332382 0.243257 @@ -7080,6 +6947,7 @@ Cl 0.470054 -1.059075 0.567428 nbeads = 5 nhist = 10 natoms = 6 + system type = 0 stepsize = 0.100E-01 trust = 0.100E+00 kbeads = 0.100E-02 @@ -7087,38 +6955,66 @@ Cl 0.470054 -1.059075 0.567428 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 3 -595.657724 -595.688474 -595.762670 -595.608033 0.15286 0.03692 0.00039 0.00001 14.6 - ok +@neb 3 -595.658485 -595.689187 -595.764511 -595.608440 0.15327 0.03692 0.00040 0.00024 17.8 + it,converged= 3 F neb: iteration # 4 neb: using fixed point - neb: ||,= 9.3166050255378483E-002 0.11699435488467635 + neb: ||,= 9.7798599374055398E-002 0.12289207918700293 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.30886664 1.94794465 -0.16643179 2.000 + 2 -0.29834998 5.14829832 0.65374014 1.720 + 3 0.60154833 1.99399200 1.38675131 1.300 + 4 0.71146324 1.53662917 -1.85985448 1.300 + 5 -2.15267065 1.13300273 -0.18423243 1.300 + 6 0.56913221 -3.29161544 0.26760821 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 107.833 angstrom**2 + molecular volume = 66.622 angstrom**3 + G(cav/disp) = 1.399 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -7127,31 +7023,6 @@ Cl 0.470054 -1.059075 0.567428 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.30881259 1.94787275 -0.16643507 2.000 - 2 -0.29840715 5.14830481 0.65372352 1.720 - 3 0.60158000 1.99404397 1.38678736 1.300 - 4 0.71148289 1.53662454 -1.85983924 1.300 - 5 -2.15269693 1.13298217 -0.18423933 1.300 - 6 0.56911030 -3.29157682 0.26758371 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 179 ) 179 - 2 ( 24, 396 ) 396 - 3 ( 8, 101 ) 101 - 4 ( 9, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 498 ) 498 - number of -cosmo- surface points = 102 - molecular surface = 90.664 angstrom**2 - molecular volume = 56.062 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -7187,7 +7058,7 @@ Cl 0.470054 -1.059075 0.567428 - Forming initial guess at 14.6s + Forming initial guess at 18.0s Loading old vectors from job with title : @@ -7195,7 +7066,7 @@ Cl 0.470054 -1.059075 0.567428 F-CH3-Cl- NEB calculations - Starting SCF solution at 14.6s + Starting SCF solution at 18.0s @@ -7208,275 +7079,259 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.690D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6888244419 3.24D-03 7.65D-04 14.5 - 2 -595.6888263948 7.37D-05 3.56D-05 14.5 - 3 -595.6888261797 1.14D-05 4.72D-06 14.6 - 4 -595.6888261021 1.72D-06 8.24D-07 14.7 - 5 -595.6888262141 6.54D-07 2.67D-07 14.7 + 1 -595.6895378513 3.27D-03 7.57D-04 18.0 + 2 -595.6895388007 8.18D-05 3.91D-05 18.2 + 3 -595.6895388014 1.22D-05 6.08D-06 18.4 + 4 -595.6895388020 2.00D-06 9.99D-07 18.5 + 5 -595.6895388032 3.50D-07 1.61D-07 18.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6888262141 - (electrostatic) solvation energy = 595.6888262141 (******** kcal/mol) + sol phase energy = -595.6895388032 + (electrostatic) solvation energy = 595.6895388032 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.688826214137 - One-electron energy = -999.780960654270 - Two-electron energy = 317.606239406651 - Nuclear repulsion energy = 79.980826413260 - COSMO energy = 6.505068620221 + Total SCF energy = -595.689538803192 + One-electron energy = -999.854361605287 + Two-electron energy = 317.607409481478 + Nuclear repulsion energy = 79.980706926895 + COSMO energy = 6.576706393721 - Time for solution = 0.4s + Time for solution = 0.7s Final eigenvalues ----------------- 1 - 1 -103.9778 - 2 -26.0340 - 3 -11.2311 - 4 -10.3667 - 5 -7.8296 - 6 -7.8294 - 7 -7.8294 - 8 -1.4231 - 9 -0.9670 - 10 -0.9347 - 11 -0.6543 - 12 -0.6086 - 13 -0.5128 - 14 -0.5045 - 15 -0.4865 - 16 -0.3670 - 17 -0.3666 - 18 -0.3612 - 19 0.2030 - 20 0.3120 - 21 0.3581 - 22 0.3868 - 23 0.7377 - 24 0.8481 - 25 0.8597 - 26 0.8982 - 27 0.9274 - 28 0.9440 + 1 -103.9808 + 2 -26.0349 + 3 -11.2319 + 4 -10.3698 + 5 -7.8326 + 6 -7.8325 + 7 -7.8325 + 8 -1.4238 + 9 -0.9689 + 10 -0.9370 + 11 -0.6552 + 12 -0.6093 + 13 -0.5136 + 14 -0.5052 + 15 -0.4875 + 16 -0.3701 + 17 -0.3699 + 18 -0.3642 + 19 0.2020 + 20 0.3113 + 21 0.3575 + 22 0.3859 + 23 0.7350 + 24 0.8459 + 25 0.8569 + 26 0.8955 + 27 0.9259 + 28 0.9430 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.423118D+00 + Vector 8 Occ=2.000000D+00 E=-1.423843D+00 MO Center= -1.6D-01, 2.7D+00, 3.3D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.795932 2 F s 10 -0.249633 2 F s - 11 0.237923 2 F s + 15 0.795933 2 F s 10 -0.249638 2 F s + 11 0.237951 2 F s - Vector 9 Occ=2.000000D+00 E=-9.670375D-01 - MO Center= 2.9D-02, 1.7D-02, 3.5D-02, r^2= 2.7D+00 + Vector 9 Occ=2.000000D+00 E=-9.689090D-01 + MO Center= 4.3D-02, -7.3D-02, 4.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.458087 1 C s 30 0.333694 6 Cl s - 34 0.323223 6 Cl s 26 -0.276134 6 Cl s - 2 0.178612 1 C s 1 -0.164177 1 C s + 6 0.445498 1 C s 30 0.348220 6 Cl s + 34 0.338728 6 Cl s 26 -0.288506 6 Cl s + 2 0.173778 1 C s 1 -0.159735 1 C s - Vector 10 Occ=2.000000D+00 E=-9.347429D-01 - MO Center= 1.5D-01, -7.3D-01, 8.9D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.370311D-01 + MO Center= 1.4D-01, -6.4D-01, 8.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.463913 6 Cl s 30 0.443011 6 Cl s - 26 -0.374525 6 Cl s 6 -0.365902 1 C s + 34 0.452826 6 Cl s 30 0.431607 6 Cl s + 6 -0.381312 1 C s 26 -0.365074 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.543374D-01 + Vector 11 Occ=2.000000D+00 E=-6.552472D-01 MO Center= -1.3D-01, 1.2D+00, 2.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.327594 1 C pz 19 0.235205 3 H s - 9 0.227460 1 C pz 3 0.185447 1 C px + 5 0.327376 1 C pz 19 0.235318 3 H s + 9 0.226923 1 C pz 3 0.185766 1 C px - Vector 12 Occ=2.000000D+00 E=-6.086189D-01 + Vector 12 Occ=2.000000D+00 E=-6.093425D-01 MO Center= -2.3D-01, 1.2D+00, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.316572 1 C px 7 0.264708 1 C px - 21 0.208123 4 H s 23 -0.204695 5 H s - 5 -0.189598 1 C pz 16 0.176059 2 F px - 12 0.161923 2 F px 9 -0.158324 1 C pz + 3 0.316447 1 C px 7 0.264137 1 C px + 21 0.208338 4 H s 23 -0.204768 5 H s + 5 -0.190153 1 C pz 16 0.175514 2 F px + 12 0.161509 2 F px 9 -0.158518 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.127772D-01 + Vector 13 Occ=2.000000D+00 E=-5.136354D-01 MO Center= -1.5D-01, 2.5D+00, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.481320 2 F pz 14 0.411379 2 F pz - 16 0.257688 2 F px 12 0.220672 2 F px - 17 0.158771 2 F py 8 -0.152368 1 C py + 18 0.480368 2 F pz 14 0.410575 2 F pz + 16 0.259068 2 F px 12 0.221860 2 F px + 17 0.158727 2 F py 8 -0.152490 1 C py - Vector 14 Occ=2.000000D+00 E=-5.045011D-01 + Vector 14 Occ=2.000000D+00 E=-5.051764D-01 MO Center= -1.8D-01, 2.4D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.497541 2 F px 12 0.425184 2 F px - 18 -0.289413 2 F pz 14 -0.247276 2 F pz + 16 0.497238 2 F px 12 0.425083 2 F px + 18 -0.290379 2 F pz 14 -0.248211 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.865266D-01 + Vector 15 Occ=2.000000D+00 E=-4.874605D-01 MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.470223 2 F py 13 0.393105 2 F py - 18 -0.169685 2 F pz 8 -0.166545 1 C py - 16 -0.166412 2 F px 5 0.159844 1 C pz - 19 0.151053 3 H s + 17 0.469850 2 F py 13 0.392859 2 F py + 18 -0.170553 2 F pz 8 -0.166789 1 C py + 16 -0.165388 2 F px 5 0.159657 1 C pz + 19 0.150694 3 H s - Vector 16 Occ=2.000000D+00 E=-3.669703D-01 + Vector 16 Occ=2.000000D+00 E=-3.700888D-01 MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.550333 6 Cl pz 33 0.523810 6 Cl pz - 29 -0.250426 6 Cl pz 35 0.186093 6 Cl px - 31 0.177140 6 Cl px + 37 0.580733 6 Cl pz 33 0.552816 6 Cl pz + 29 -0.264285 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.666278D-01 + Vector 17 Occ=2.000000D+00 E=-3.698627D-01 MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.546756 6 Cl px 31 0.520908 6 Cl px - 27 -0.248975 6 Cl px 37 -0.185705 6 Cl pz - 33 -0.176872 6 Cl pz + 35 0.577412 6 Cl px 31 0.549973 6 Cl px + 27 -0.262886 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.612390D-01 + Vector 18 Occ=2.000000D+00 E=-3.642372D-01 MO Center= 2.8D-01, -1.5D+00, 1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.570894 6 Cl py 32 0.541262 6 Cl py - 28 -0.258709 6 Cl py + 36 0.570685 6 Cl py 32 0.541153 6 Cl py + 28 -0.258639 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.030093D-01 - MO Center= -1.9D-01, 1.4D+00, -4.5D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 2.020262D-01 + MO Center= -1.8D-01, 1.4D+00, -4.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.682395 1 C py 17 0.404575 2 F py - 4 0.402388 1 C py 15 -0.319130 2 F s - 13 0.255658 2 F py 20 0.231566 3 H s - 7 -0.201988 1 C px 9 -0.190702 1 C pz + 8 0.682660 1 C py 17 0.404791 2 F py + 4 0.402047 1 C py 15 -0.319144 2 F s + 13 0.255810 2 F py 20 0.232277 3 H s + 7 -0.201315 1 C px 9 -0.191231 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.120127D-01 + Vector 20 Occ=0.000000D+00 E= 3.112970D-01 MO Center= -2.8D-01, 7.1D-01, -4.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.258556 1 C s 22 -1.307896 4 H s - 24 -1.277476 5 H s 20 -0.722790 3 H s - 8 -0.446623 1 C py 9 -0.281246 1 C pz - 1 -0.155577 1 C s + 6 2.260452 1 C s 22 -1.300307 4 H s + 24 -1.282045 5 H s 20 -0.727598 3 H s + 8 -0.446398 1 C py 9 -0.275503 1 C pz + 1 -0.155684 1 C s - Vector 21 Occ=0.000000D+00 E= 3.581240D-01 - MO Center= -3.8D-01, 7.1D-01, -5.1D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.574536D-01 + MO Center= -3.8D-01, 7.1D-01, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.527098 5 H s 22 1.509760 4 H s - 7 -1.197077 1 C px 9 0.717127 1 C pz - 3 -0.267247 1 C px 8 -0.167231 1 C py - 5 0.158926 1 C pz + 24 -1.523479 5 H s 22 1.512965 4 H s + 7 -1.198449 1 C px 9 0.714173 1 C pz + 3 -0.267698 1 C px 8 -0.166096 1 C py + 5 0.158947 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.867807D-01 - MO Center= 2.9D-01, 1.0D+00, 7.0D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 3.858588D-01 + MO Center= 2.9D-01, 1.0D+00, 6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.457930 3 H s 9 -1.392592 1 C pz - 6 -0.936982 1 C s 7 -0.794360 1 C px - 24 -0.666598 5 H s 22 -0.621141 4 H s - 8 -0.339058 1 C py 5 -0.214053 1 C pz + 20 2.455986 3 H s 9 -1.394023 1 C pz + 6 -0.932194 1 C s 7 -0.791239 1 C px + 24 -0.665328 5 H s 22 -0.627275 4 H s + 8 -0.339295 1 C py 5 -0.215038 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.377124D-01 + Vector 23 Occ=0.000000D+00 E= 7.349604D-01 MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751788 6 Cl s 34 -1.603644 6 Cl s - 26 -0.420760 6 Cl s 6 -0.367265 1 C s - 4 -0.227446 1 C py 36 0.194543 6 Cl py - 32 -0.193165 6 Cl py 20 0.156192 3 H s + 30 1.752808 6 Cl s 34 -1.604873 6 Cl s + 26 -0.420931 6 Cl s 6 -0.370195 1 C s + 4 -0.227591 1 C py 36 0.190141 6 Cl py + 32 -0.188334 6 Cl py 20 0.158253 3 H s - Vector 24 Occ=0.000000D+00 E= 8.480856D-01 - MO Center= 6.0D-02, -7.2D-01, -3.9D-02, r^2= 3.6D+00 + Vector 24 Occ=0.000000D+00 E= 8.458576D-01 + MO Center= 6.7D-02, -7.6D-01, -3.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.960841 1 C pz 33 -0.885417 6 Cl pz - 37 0.800084 6 Cl pz 7 0.464813 1 C px - 20 -0.412030 3 H s 19 -0.380484 3 H s - 31 -0.362652 6 Cl px 5 -0.347932 1 C pz - 35 0.328296 6 Cl px 29 0.258788 6 Cl pz + 9 0.948077 1 C pz 33 -0.899112 6 Cl pz + 37 0.813419 6 Cl pz 7 0.450898 1 C px + 20 -0.409916 3 H s 19 -0.374572 3 H s + 31 -0.356115 6 Cl px 5 -0.340812 1 C pz + 35 0.322714 6 Cl px 29 0.262712 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.596686D-01 + Vector 25 Occ=0.000000D+00 E= 8.568896D-01 MO Center= 2.3D-01, -1.1D+00, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.982186 6 Cl px 35 -0.898949 6 Cl px - 7 -0.646101 1 C px 33 -0.467093 6 Cl pz - 37 0.427563 6 Cl pz 27 -0.286107 6 Cl px - 23 -0.283573 5 H s 21 0.260322 4 H s - 3 0.251268 1 C px 9 0.250275 1 C pz + 31 0.993030 6 Cl px 35 -0.909454 6 Cl px + 7 -0.637478 1 C px 33 -0.460171 6 Cl pz + 37 0.421540 6 Cl pz 27 -0.289222 6 Cl px + 23 -0.279560 5 H s 21 0.253098 4 H s + 3 0.244956 1 C px 9 0.234584 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.982326D-01 + Vector 26 Occ=0.000000D+00 E= 8.954693D-01 MO Center= 2.2D-01, -1.2D+00, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.034803 6 Cl py 36 -0.933026 6 Cl py - 6 -0.353210 1 C s 4 -0.347711 1 C py - 31 -0.319797 6 Cl px 28 -0.301550 6 Cl py - 33 -0.295579 6 Cl pz 35 0.296554 6 Cl px - 37 0.278272 6 Cl pz 8 0.197362 1 C py + 32 1.039227 6 Cl py 36 -0.938163 6 Cl py + 6 -0.353378 1 C s 4 -0.345730 1 C py + 31 -0.316051 6 Cl px 28 -0.302760 6 Cl py + 33 -0.292073 6 Cl pz 35 0.293139 6 Cl px + 37 0.274953 6 Cl pz 8 0.195231 1 C py - Vector 27 Occ=0.000000D+00 E= 9.273983D-01 - MO Center= -4.9D-02, -2.0D-02, -1.3D-01, r^2= 4.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.259392D-01 + MO Center= -5.8D-02, 1.9D-02, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.072942 1 C pz 7 0.683703 1 C px - 33 0.592919 6 Cl pz 37 -0.589779 6 Cl pz - 5 -0.506164 1 C pz 32 0.382664 6 Cl py - 19 -0.378087 3 H s 36 -0.373949 6 Cl py - 3 -0.339022 1 C px 31 0.329476 6 Cl px + 9 1.087445 1 C pz 7 0.690414 1 C px + 33 0.583782 6 Cl pz 37 -0.581630 6 Cl pz + 5 -0.511700 1 C pz 19 -0.385034 3 H s + 32 0.372837 6 Cl py 36 -0.365502 6 Cl py + 3 -0.341774 1 C px 31 0.323912 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.439593D-01 - MO Center= -3.6D-02, 5.1D-01, 5.8D-02, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.430131D-01 + MO Center= -4.0D-02, 5.3D-01, 5.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.040589 1 C px 9 -0.686506 1 C pz - 3 -0.575737 1 C px 35 -0.494818 6 Cl px - 31 0.485850 6 Cl px 21 -0.446003 4 H s - 23 0.417240 5 H s 5 0.374715 1 C pz - 37 0.332562 6 Cl pz 33 -0.327800 6 Cl pz + 7 1.048413 1 C px 9 -0.689417 1 C pz + 3 -0.578625 1 C px 35 -0.484868 6 Cl px + 31 0.474919 6 Cl px 21 -0.449303 4 H s + 23 0.420890 5 H s 5 0.375810 1 C pz + 37 0.324941 6 Cl pz 33 -0.319574 6 Cl pz center of mass -------------- - x = 0.14030754 y = 0.15627485 z = 0.27709725 + x = 0.14032463 y = 0.15626560 z = 0.27711417 moments of inertia (a.u.) ------------------ - 945.065425498698 103.571488467230 0.539512271364 - 103.571488467230 29.465632922982 -25.959293062019 - 0.539512271364 -25.959293062019 952.298130774654 + 945.076625211600 103.570911572484 0.538658312416 + 103.570911572484 29.465911292874 -25.957410213367 + 0.538658312416 -25.957410213367 952.309278523061 Mulliken analysis of the total density -------------------------------------- @@ -7488,7 +7343,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 H 1 0.72 0.55 0.17 4 H 1 0.75 0.48 0.27 5 H 1 0.75 0.48 0.27 - 6 Cl 17 17.96 2.00 1.96 5.91 1.04 2.94 0.99 3.12 + 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 0.99 3.12 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -7497,19 +7352,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.544592 0.000000 4.296701 - 1 0 1 0 1.440250 0.000000 6.728825 - 1 0 0 1 -0.683860 0.000000 8.776533 + 1 1 0 0 -0.544577 0.000000 4.297239 + 1 0 1 0 1.444304 0.000000 6.728514 + 1 0 0 1 -0.684469 0.000000 8.777075 - 2 2 0 0 -20.141095 0.000000 12.381894 - 2 1 1 0 2.619032 0.000000 -49.427487 - 2 1 0 1 -0.040962 0.000000 1.049172 - 2 0 2 0 -43.052951 0.000000 453.117831 - 2 0 1 1 -0.736978 0.000000 13.070516 - 2 0 0 2 -20.026364 0.000000 10.645737 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.141964 0.000000 12.382032 + 2 1 1 0 2.614828 0.000000 -49.427321 + 2 1 0 1 -0.041839 0.000000 1.049788 + 2 0 2 0 -43.023349 0.000000 453.123087 + 2 0 1 1 -0.736116 0.000000 13.069496 + 2 0 0 2 -20.025426 0.000000 10.646103 NWChem Gradients Module ----------------------- @@ -7526,42 +7378,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.308813 1.947873 -0.166435 0.044645 -0.065124 0.063234 - 2 F -0.298407 5.148305 0.653724 0.017161 0.050429 0.041591 - 3 H 0.601580 1.994044 1.386787 -0.065439 0.037611 -0.102739 - 4 H 0.711483 1.536625 -1.859839 -0.003312 -0.016573 0.002078 - 5 H -2.152697 1.132982 -0.184239 0.007987 -0.014417 -0.004346 - 6 Cl 0.569110 -3.291577 0.267584 -0.001042 0.008075 0.000182 + 1 C -0.308867 1.947945 -0.166432 0.045575 -0.065498 0.063114 + 2 F -0.298350 5.148298 0.653740 0.016632 0.050042 0.041640 + 3 H 0.601548 1.993992 1.386751 -0.065407 0.037641 -0.102764 + 4 H 0.711463 1.536629 -1.859854 -0.003354 -0.016518 0.002065 + 5 H -2.152671 1.133003 -0.184232 0.007655 -0.014594 -0.004336 + 6 Cl 0.569132 -3.291615 0.267608 -0.001102 0.008927 0.000282 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.68882621413718 + neb: final energy -595.68953880319214 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36930335 1.58501394 -0.35237684 2.000 + 2 0.06103549 5.34887996 1.32458553 1.720 + 3 0.38970945 2.17242607 1.08073137 1.300 + 4 0.62660254 1.30994649 -2.07865588 1.300 + 5 -2.26077755 0.91440359 -0.41140131 1.300 + 6 0.67498992 -2.86241861 0.53469809 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.733 angstrom**2 + molecular volume = 67.440 angstrom**3 + G(cav/disp) = 1.404 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -7570,31 +7448,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36910429 1.58493900 -0.35213961 2.000 - 2 0.06104392 5.34886037 1.32452782 1.720 - 3 0.38985057 2.17252144 1.08088793 1.300 - 4 0.62663591 1.30993240 -2.07860767 1.300 - 5 -2.26115949 0.91436203 -0.41179413 1.300 - 6 0.67498989 -2.86236381 0.53470662 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 191 ) 191 - 2 ( 26, 438 ) 438 - 3 ( 8, 47 ) 47 - 4 ( 11, 146 ) 146 - 5 ( 14, 141 ) 141 - 6 ( 28, 480 ) 480 - number of -cosmo- surface points = 108 - molecular surface = 91.134 angstrom**2 - molecular volume = 56.456 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -7630,7 +7483,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 15.5s + Forming initial guess at 18.8s Loading old vectors from job with title : @@ -7638,7 +7491,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 15.5s + Starting SCF solution at 18.9s @@ -7652,277 +7505,265 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.898D+04 #integrals = 1.759D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6083667713 3.49D-03 9.61D-04 15.3 - 2 -595.6083684517 2.00D-04 9.03D-05 15.4 - 3 -595.6083691014 2.91D-05 1.38D-05 15.5 - 4 -595.6083690574 1.51D-06 7.57D-07 15.6 - 5 -595.6083691588 4.90D-07 2.96D-07 15.6 + 1 -595.6088913410 3.08D-03 7.85D-04 18.9 + 2 -595.6088922356 1.31D-04 1.00D-04 19.1 + 3 -595.6088922454 2.34D-05 1.76D-05 19.3 + 4 -595.6088922466 4.30D-06 3.14D-06 19.5 + 5 -595.6088922359 7.79D-07 5.85D-07 19.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6083691588 - (electrostatic) solvation energy = 595.6083691588 (******** kcal/mol) + sol phase energy = -595.6088922359 + (electrostatic) solvation energy = 595.6088922359 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.608369158778 - One-electron energy = -1000.651825870081 - Two-electron energy = 318.289021153424 - Nuclear repulsion energy = 80.298070528719 - COSMO energy = 6.456365029160 + Total SCF energy = -595.608892235866 + One-electron energy = -1000.703837614647 + Two-electron energy = 318.290808461872 + Nuclear repulsion energy = 80.297677986202 + COSMO energy = 6.506458930708 - Time for solution = 0.4s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -104.0096 - 2 -25.8859 - 3 -11.2497 - 4 -10.3988 - 5 -7.8620 - 6 -7.8609 - 7 -7.8609 - 8 -1.2998 - 9 -1.0073 - 10 -0.9452 - 11 -0.6779 - 12 -0.6207 - 13 -0.4199 - 14 -0.4047 - 15 -0.4006 - 16 -0.3897 - 17 -0.3892 - 18 -0.3540 - 19 0.1080 - 20 0.3035 - 21 0.3446 - 22 0.4390 - 23 0.7365 - 24 0.8201 - 25 0.8351 - 26 0.9170 - 27 0.9295 - 28 0.9322 + 1 -104.0114 + 2 -25.8866 + 3 -11.2506 + 4 -10.4006 + 5 -7.8638 + 6 -7.8627 + 7 -7.8627 + 8 -1.3006 + 9 -1.0087 + 10 -0.9466 + 11 -0.6789 + 12 -0.6216 + 13 -0.4212 + 14 -0.4056 + 15 -0.4014 + 16 -0.3915 + 17 -0.3912 + 18 -0.3552 + 19 0.1074 + 20 0.3030 + 21 0.3442 + 22 0.4379 + 23 0.7348 + 24 0.8185 + 25 0.8334 + 26 0.9154 + 27 0.9286 + 28 0.9309 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.299779D+00 + Vector 8 Occ=2.000000D+00 E=-1.300566D+00 MO Center= 3.1D-02, 2.8D+00, 6.9D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.816607 2 F s 10 -0.251619 2 F s - 11 0.232160 2 F s + 15 0.816657 2 F s 10 -0.251628 2 F s + 11 0.232156 2 F s - Vector 9 Occ=2.000000D+00 E=-1.007305D+00 - MO Center= 7.5D-02, -2.6D-01, 5.2D-02, r^2= 2.2D+00 + Vector 9 Occ=2.000000D+00 E=-1.008749D+00 + MO Center= 7.8D-02, -2.8D-01, 5.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.429225 1 C s 30 0.387563 6 Cl s - 34 0.351233 6 Cl s 26 -0.315522 6 Cl s - 2 0.168187 1 C s 1 -0.153220 1 C s + 6 0.425559 1 C s 30 0.390692 6 Cl s + 34 0.354818 6 Cl s 26 -0.318250 6 Cl s + 2 0.166817 1 C s 1 -0.151960 1 C s - Vector 10 Occ=2.000000D+00 E=-9.452419D-01 - MO Center= 1.1D-01, -3.8D-01, 9.1D-02, r^2= 2.6D+00 + Vector 10 Occ=2.000000D+00 E=-9.465990D-01 + MO Center= 1.1D-01, -3.6D-01, 8.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.433752 6 Cl s 6 0.426815 1 C s - 30 -0.407083 6 Cl s 26 0.343954 6 Cl s - 2 0.172662 1 C s 1 -0.152228 1 C s + 6 0.430441 1 C s 34 -0.431089 6 Cl s + 30 -0.403868 6 Cl s 26 0.341399 6 Cl s + 2 0.174065 1 C s 1 -0.153497 1 C s - Vector 11 Occ=2.000000D+00 E=-6.779053D-01 - MO Center= -1.6D-01, 9.2D-01, -8.7D-02, r^2= 1.2D+00 + Vector 11 Occ=2.000000D+00 E=-6.788623D-01 + MO Center= -1.6D-01, 9.2D-01, -8.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.355538 1 C pz 19 0.258291 3 H s - 9 0.246679 1 C pz 3 0.193950 1 C px + 5 0.355133 1 C pz 19 0.258365 3 H s + 9 0.246713 1 C pz 3 0.194618 1 C px - Vector 12 Occ=2.000000D+00 E=-6.207223D-01 - MO Center= -2.8D-01, 7.2D-01, -3.8D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-6.216419D-01 + MO Center= -2.8D-01, 7.2D-01, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.352132 1 C px 7 0.258562 1 C px - 21 0.233349 4 H s 23 -0.228988 5 H s - 5 -0.210366 1 C pz 22 0.165412 4 H s - 24 -0.161617 5 H s 9 -0.154435 1 C pz + 3 0.351843 1 C px 7 0.257497 1 C px + 21 0.233832 4 H s 23 -0.228814 5 H s + 5 -0.211146 1 C pz 22 0.165092 4 H s + 24 -0.162108 5 H s 9 -0.155379 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.199352D-01 - MO Center= 1.7D-01, 1.4D-01, 3.3D-01, r^2= 4.9D+00 + Vector 13 Occ=2.000000D+00 E=-4.211940D-01 + MO Center= 1.8D-01, 1.0D-01, 3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.404443 6 Cl py 36 0.382781 6 Cl py - 17 0.237566 2 F py 18 0.210064 2 F pz - 8 -0.198192 1 C py 13 0.195961 2 F py - 28 -0.192412 6 Cl py 14 0.171993 2 F pz + 32 0.407224 6 Cl py 36 0.386082 6 Cl py + 17 0.236627 2 F py 18 0.204148 2 F pz + 8 -0.196129 1 C py 13 0.195262 2 F py + 28 -0.193745 6 Cl py 14 0.167310 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.046708D-01 - MO Center= 3.5D-02, 2.7D+00, 6.9D-01, r^2= 7.9D-01 + Vector 14 Occ=2.000000D+00 E=-4.056113D-01 + MO Center= 3.6D-02, 2.7D+00, 6.8D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.538655 2 F px 12 0.438343 2 F px - 18 -0.315742 2 F pz 14 -0.256915 2 F pz + 16 0.542236 2 F px 12 0.441117 2 F px + 18 -0.309305 2 F pz 14 -0.251719 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.005698D-01 - MO Center= 5.8D-02, 2.4D+00, 6.5D-01, r^2= 2.0D+00 + Vector 15 Occ=2.000000D+00 E=-4.014431D-01 + MO Center= 6.2D-02, 2.4D+00, 6.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.414270 2 F pz 14 0.337471 2 F pz - 17 -0.313831 2 F py 16 0.288799 2 F px - 13 -0.261869 2 F py 20 0.249224 3 H s - 12 0.236210 2 F px 6 -0.222867 1 C s + 18 0.416739 2 F pz 14 0.339567 2 F pz + 17 -0.312393 2 F py 16 0.279015 2 F px + 13 -0.260528 2 F py 20 0.247945 3 H s + 12 0.228208 2 F px 6 -0.222386 1 C s - Vector 16 Occ=2.000000D+00 E=-3.897160D-01 - MO Center= 3.3D-01, -1.2D+00, 3.1D-01, r^2= 2.4D+00 + Vector 16 Occ=2.000000D+00 E=-3.915114D-01 + MO Center= 3.3D-01, -1.2D+00, 3.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.485870 6 Cl pz 33 0.481490 6 Cl pz - 35 0.253121 6 Cl px 31 0.250260 6 Cl px - 29 -0.228162 6 Cl pz + 37 0.522098 6 Cl pz 33 0.517194 6 Cl pz + 29 -0.245088 6 Cl pz 35 0.160135 6 Cl px + 31 0.157778 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.892155D-01 - MO Center= 3.5D-01, -1.4D+00, 2.8D-01, r^2= 1.6D+00 + Vector 17 Occ=2.000000D+00 E=-3.912342D-01 + MO Center= 3.4D-01, -1.4D+00, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.494660 6 Cl px 31 0.491631 6 Cl px - 37 -0.266240 6 Cl pz 33 -0.264569 6 Cl pz - 27 -0.232785 6 Cl px + 35 0.531054 6 Cl px 31 0.527134 6 Cl px + 27 -0.249664 6 Cl px 37 -0.176097 6 Cl pz + 33 -0.174998 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.539754D-01 + Vector 18 Occ=2.000000D+00 E=-3.551745D-01 MO Center= 1.5D-01, 1.2D+00, 5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.439271 2 F py 36 -0.376411 6 Cl py - 13 0.353249 2 F py 32 -0.334415 6 Cl py - 18 0.230306 2 F pz 14 0.181655 2 F pz - 28 0.160370 6 Cl py + 17 0.440996 2 F py 36 -0.373715 6 Cl py + 13 0.354673 2 F py 32 -0.331785 6 Cl py + 18 0.232150 2 F pz 14 0.183291 2 F pz + 28 0.159090 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.080316D-01 + Vector 19 Occ=0.000000D+00 E= 1.073944D-01 MO Center= -1.5D-01, 8.2D-01, -1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.679812 1 C py 4 0.421779 1 C py - 36 0.297258 6 Cl py 32 0.194296 6 Cl py - 17 0.183333 2 F py 7 -0.178170 1 C px - 9 -0.153578 1 C pz + 8 0.679924 1 C py 4 0.422113 1 C py + 36 0.296266 6 Cl py 32 0.194045 6 Cl py + 17 0.183247 2 F py 7 -0.178600 1 C px + 9 -0.152375 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.035346D-01 - MO Center= -4.1D-01, 5.6D-01, -6.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.030137D-01 + MO Center= -4.2D-01, 5.6D-01, -6.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.095739 1 C s 22 -1.391795 4 H s - 24 -1.360088 5 H s 9 -0.534623 1 C pz - 8 -0.345044 1 C py 20 -0.279678 3 H s - 7 -0.242822 1 C px + 6 2.097410 1 C s 22 -1.385966 4 H s + 24 -1.364878 5 H s 9 -0.530768 1 C pz + 8 -0.344575 1 C py 20 -0.282370 3 H s + 7 -0.245731 1 C px - Vector 21 Occ=0.000000D+00 E= 3.446477D-01 - MO Center= -4.4D-01, 5.9D-01, -6.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.441858D-01 + MO Center= -4.4D-01, 5.9D-01, -6.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.539219 5 H s 22 1.508309 4 H s - 7 -1.212373 1 C px 9 0.702296 1 C pz - 3 -0.264452 1 C px 8 -0.166252 1 C py - 5 0.153224 1 C pz + 24 -1.534921 5 H s 22 1.513088 4 H s + 7 -1.211108 1 C px 9 0.704564 1 C pz + 3 -0.264542 1 C px 8 -0.165116 1 C py + 5 0.153852 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.390133D-01 + Vector 22 Occ=0.000000D+00 E= 4.379333D-01 MO Center= 2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.921261 3 H s 6 -1.501002 1 C s - 9 -1.447397 1 C pz 7 -0.778401 1 C px - 8 -0.594909 1 C py 24 -0.503047 5 H s - 22 -0.467264 4 H s 15 -0.233862 2 F s - 17 0.193748 2 F py 5 -0.174798 1 C pz + 20 2.921083 3 H s 6 -1.499113 1 C s + 9 -1.448088 1 C pz 7 -0.778725 1 C px + 8 -0.595225 1 C py 24 -0.504436 5 H s + 22 -0.468043 4 H s 15 -0.233761 2 F s + 17 0.193742 2 F py 5 -0.174421 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.364521D-01 + Vector 23 Occ=0.000000D+00 E= 7.347954D-01 MO Center= 4.3D-01, -1.7D+00, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.735960 6 Cl s 34 -1.608026 6 Cl s - 26 -0.411620 6 Cl s 6 -0.336270 1 C s - 32 -0.321574 6 Cl py 36 0.293115 6 Cl py - 20 0.180140 3 H s + 30 1.737344 6 Cl s 34 -1.609528 6 Cl s + 26 -0.411903 6 Cl s 6 -0.336705 1 C s + 32 -0.320991 6 Cl py 36 0.292286 6 Cl py + 20 0.179317 3 H s - Vector 24 Occ=0.000000D+00 E= 8.200881D-01 - MO Center= 8.9D-02, -6.3D-01, 2.6D-02, r^2= 3.1D+00 + Vector 24 Occ=0.000000D+00 E= 8.184876D-01 + MO Center= 9.0D-02, -6.3D-01, 3.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.951016 1 C pz 33 -0.813810 6 Cl pz - 37 0.708346 6 Cl pz 7 0.446594 1 C px - 20 -0.447752 3 H s 19 -0.398728 3 H s - 8 0.389214 1 C py 32 -0.387275 6 Cl py - 5 -0.348283 1 C pz 36 0.344727 6 Cl py + 9 0.950078 1 C pz 33 -0.821956 6 Cl pz + 37 0.716039 6 Cl pz 20 -0.445669 3 H s + 7 0.438097 1 C px 19 -0.396375 3 H s + 8 0.385835 1 C py 32 -0.381460 6 Cl py + 5 -0.348202 1 C pz 36 0.339374 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.351057D-01 - MO Center= 2.4D-01, -8.2D-01, 1.9D-01, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.333866D-01 + MO Center= 2.5D-01, -8.4D-01, 1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.927841 6 Cl px 35 -0.830756 6 Cl px - 7 -0.671521 1 C px 33 -0.465182 6 Cl pz - 37 0.418213 6 Cl pz 3 0.302563 1 C px - 9 0.296313 1 C pz 23 -0.295206 5 H s - 21 0.284313 4 H s 27 -0.270958 6 Cl px + 31 0.935996 6 Cl px 35 -0.838754 6 Cl px + 7 -0.668345 1 C px 33 -0.459441 6 Cl pz + 37 0.413468 6 Cl pz 3 0.299288 1 C px + 23 -0.293930 5 H s 9 0.283912 1 C pz + 21 0.279298 4 H s 27 -0.273300 6 Cl px - Vector 26 Occ=0.000000D+00 E= 9.169681D-01 - MO Center= 1.8D-01, -6.9D-01, 1.1D-01, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 9.154218D-01 + MO Center= 1.8D-01, -7.1D-01, 1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.699783 6 Cl pz 9 0.692123 1 C pz - 33 0.672453 6 Cl pz 36 0.601708 6 Cl py - 32 -0.587796 6 Cl py 35 -0.534216 6 Cl px - 31 0.513348 6 Cl px 8 0.490282 1 C py - 7 0.424366 1 C px 19 -0.409683 3 H s + 37 -0.696948 6 Cl pz 9 0.685021 1 C pz + 33 0.669236 6 Cl pz 36 0.630232 6 Cl py + 32 -0.614229 6 Cl py 35 -0.520676 6 Cl px + 31 0.500260 6 Cl px 8 0.490524 1 C py + 19 -0.407329 3 H s 7 0.397773 1 C px - Vector 27 Occ=0.000000D+00 E= 9.294579D-01 - MO Center= -7.5D-03, 2.2D-01, 4.9D-02, r^2= 3.5D+00 + Vector 27 Occ=0.000000D+00 E= 9.285701D-01 + MO Center= -2.3D-03, 2.3D-01, 3.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.110525 1 C px 3 -0.594170 1 C px - 35 -0.593182 6 Cl px 31 0.543634 6 Cl px - 9 -0.527037 1 C pz 23 0.449133 5 H s - 37 0.368396 6 Cl pz 21 -0.352759 4 H s - 33 -0.341651 6 Cl pz 5 0.298646 1 C pz + 7 1.140219 1 C px 3 -0.607436 1 C px + 35 -0.595012 6 Cl px 31 0.544716 6 Cl px + 9 -0.473277 1 C pz 23 0.461988 5 H s + 21 -0.339946 4 H s 37 0.338071 6 Cl pz + 33 -0.312650 6 Cl pz 5 0.274093 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.322095D-01 - MO Center= 6.8D-03, -3.9D-01, -6.3D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.308595D-01 + MO Center= -1.4D-04, -3.6D-01, -6.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.007998 1 C pz 36 -0.970490 6 Cl py - 32 0.878556 6 Cl py 34 -0.484960 6 Cl s - 5 -0.454217 1 C pz 30 0.430367 6 Cl s - 7 0.412788 1 C px 21 0.377628 4 H s - 37 -0.318258 6 Cl pz 33 0.294601 6 Cl pz + 9 1.042757 1 C pz 36 -0.948701 6 Cl py + 32 0.858248 6 Cl py 5 -0.472588 1 C pz + 34 -0.473420 6 Cl s 30 0.419968 6 Cl s + 21 0.389691 4 H s 7 0.373213 1 C px + 37 -0.346504 6 Cl pz 33 0.320866 6 Cl pz center of mass -------------- - x = 0.27655447 y = 0.36202992 z = 0.55392614 + x = 0.27652057 y = 0.36202000 z = 0.55389920 moments of inertia (a.u.) ------------------ - 887.835452144587 75.689228052321 -5.198467801921 - 75.689228052321 47.413428605620 -59.787863279379 - -5.198467801921 -59.787863279379 876.548122701862 + 887.859632922851 75.694564716944 -5.200594468943 + 75.694564716944 47.420760196668 -59.790080181837 + -5.200594468943 -59.790080181837 876.567263059300 Mulliken analysis of the total density -------------------------------------- @@ -7943,19 +7784,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.874612 0.000000 8.564925 - 1 0 1 0 -0.751076 0.000000 13.386008 - 1 0 0 1 -1.744639 0.000000 17.488411 + 1 1 0 0 -0.873271 0.000000 8.563862 + 1 0 1 0 -0.742838 0.000000 13.385663 + 1 0 0 1 -1.746892 0.000000 17.487550 - 2 2 0 0 -19.692449 0.000000 14.253856 - 2 1 1 0 1.233097 0.000000 -33.816250 - 2 1 0 1 -0.365323 0.000000 7.693200 - 2 0 2 0 -47.230584 0.000000 419.119938 - 2 0 1 1 -4.269919 0.000000 33.643675 - 2 0 0 2 -20.923719 0.000000 27.052372 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.694858 0.000000 14.252851 + 2 1 1 0 1.234223 0.000000 -33.819458 + 2 1 0 1 -0.366427 0.000000 7.692760 + 2 0 2 0 -47.234800 0.000000 419.128281 + 2 0 1 1 -4.279495 0.000000 33.643996 + 2 0 0 2 -20.922678 0.000000 27.054135 NWChem Gradients Module ----------------------- @@ -7972,42 +7810,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.369104 1.584939 -0.352140 0.066195 0.079853 0.134926 - 2 F 0.061044 5.348860 1.324528 0.009026 0.009811 0.018262 - 3 H 0.389851 2.172521 1.080888 -0.083162 -0.052751 -0.156095 - 4 H 0.626636 1.309932 -2.078608 -0.003164 -0.018426 0.005121 - 5 H -2.261159 0.914362 -0.411794 0.011015 -0.016926 -0.002870 - 6 Cl 0.674990 -2.862364 0.534707 0.000090 -0.001561 0.000656 + 1 C -0.369303 1.585014 -0.352377 0.066819 0.078729 0.136419 + 2 F 0.061035 5.348880 1.324586 0.008893 0.009034 0.017233 + 3 H 0.389709 2.172426 1.080731 -0.083431 -0.052424 -0.156406 + 4 H 0.626603 1.309946 -2.078656 -0.003334 -0.018367 0.005105 + 5 H -2.260778 0.914404 -0.411401 0.011244 -0.016773 -0.002866 + 6 Cl 0.674990 -2.862419 0.534698 -0.000190 -0.000199 0.000514 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.60836915877826 + neb: final energy -595.60889223586594 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.42966550 1.22884532 -0.53614746 2.000 + 2 0.42154243 5.54631727 1.99622034 1.720 + 3 0.17607449 2.34793446 0.77090959 1.300 + 4 0.54085075 1.08198006 -2.29678957 1.300 + 5 -2.36767693 0.69476344 -0.63921235 1.300 + 6 0.78113127 -2.43158911 0.80260042 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.522 angstrom**2 + molecular volume = 64.703 angstrom**3 + G(cav/disp) = 1.383 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -8016,31 +7880,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.42983516 1.23038504 -0.53686417 2.000 - 2 0.42175255 5.54634685 1.99696904 1.720 - 3 0.17597698 2.34828377 0.77077312 1.300 - 4 0.54083907 1.08167712 -2.29713052 1.300 - 5 -2.36771646 0.69461824 -0.63948672 1.300 - 6 0.78123954 -2.43305959 0.80332022 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 28, 475 ) 475 - 3 ( 3, 7 ) 7 - 4 ( 13, 154 ) 154 - 5 ( 14, 150 ) 150 - 6 ( 27, 459 ) 459 - number of -cosmo- surface points = 108 - molecular surface = 91.180 angstrom**2 - molecular volume = 56.435 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -8076,7 +7915,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 16.4s + Forming initial guess at 19.9s Loading old vectors from job with title : @@ -8084,7 +7923,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 16.4s + Starting SCF solution at 19.9s @@ -8098,284 +7937,273 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.853D+04 #integrals = 1.752D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6299846495 3.04D-03 1.18D-03 16.3 - 2 -595.6299865379 6.78D-05 5.17D-05 16.3 - 3 -595.6299865631 9.34D-06 6.57D-06 16.4 - 4 -595.6299867539 2.86D-06 1.57D-06 16.5 - 5 -595.6299868349 4.77D-07 2.62D-07 16.6 + 1 -595.6301871363 3.59D-03 1.33D-03 19.9 + 2 -595.6301882834 1.56D-04 1.32D-04 20.1 + 3 -595.6301882918 3.46D-05 3.03D-05 20.3 + 4 -595.6301882914 7.80D-06 6.87D-06 20.5 + 5 -595.6301882951 1.76D-06 1.56D-06 20.6 + 6 -595.6301882945 3.96D-07 3.45D-07 20.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6299868349 - (electrostatic) solvation energy = 595.6299868349 (******** kcal/mol) + sol phase energy = -595.6301882945 + (electrostatic) solvation energy = 595.6301882945 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.629986834943 - One-electron energy = -1001.976341646373 - Two-electron energy = 318.913728157651 - Nuclear repulsion energy = 81.015978920108 - COSMO energy = 6.416647733672 + Total SCF energy = -595.630188294484 + One-electron energy = -1002.057206485283 + Two-electron energy = 318.936047410510 + Nuclear repulsion energy = 81.042153483058 + COSMO energy = 6.448817297231 - Time for solution = 0.4s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -104.0566 - 2 -25.8090 - 3 -11.2327 - 4 -10.4470 - 5 -7.9104 - 6 -7.9081 - 7 -7.9081 - 8 -1.2368 - 9 -1.0524 - 10 -0.9361 - 11 -0.6495 - 12 -0.6144 - 13 -0.4476 - 14 -0.4232 - 15 -0.4211 - 16 -0.3459 - 17 -0.3451 - 18 -0.3306 - 19 0.1202 - 20 0.3041 - 21 0.3429 - 22 0.4996 - 23 0.7296 - 24 0.8062 - 25 0.8165 - 26 0.8806 - 27 0.9335 - 28 0.9348 + 1 -104.0577 + 2 -25.8098 + 3 -11.2336 + 4 -10.4481 + 5 -7.9116 + 6 -7.9092 + 7 -7.9092 + 8 -1.2376 + 9 -1.0536 + 10 -0.9370 + 11 -0.6501 + 12 -0.6156 + 13 -0.4488 + 14 -0.4242 + 15 -0.4223 + 16 -0.3469 + 17 -0.3458 + 18 -0.3314 + 19 0.1196 + 20 0.3029 + 21 0.3419 + 22 0.4995 + 23 0.7287 + 24 0.8054 + 25 0.8154 + 26 0.8795 + 27 0.9325 + 28 0.9341 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.236782D+00 + Vector 8 Occ=2.000000D+00 E=-1.237618D+00 MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.825780 2 F s 10 -0.252780 2 F s - 11 0.229338 2 F s + 15 0.825836 2 F s 10 -0.252787 2 F s + 11 0.229324 2 F s - Vector 9 Occ=2.000000D+00 E=-1.052391D+00 + Vector 9 Occ=2.000000D+00 E=-1.053629D+00 MO Center= 2.0D-01, -6.6D-01, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.479317 6 Cl s 34 0.410067 6 Cl s - 26 -0.385264 6 Cl s 6 0.351699 1 C s + 30 0.479487 6 Cl s 34 0.410113 6 Cl s + 26 -0.385394 6 Cl s 6 0.351412 1 C s - Vector 10 Occ=2.000000D+00 E=-9.361141D-01 - MO Center= -3.7D-02, 9.8D-02, -7.0D-02, r^2= 2.2D+00 + Vector 10 Occ=2.000000D+00 E=-9.369599D-01 + MO Center= -3.9D-02, 9.8D-02, -7.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548938 1 C s 34 -0.352778 6 Cl s - 30 -0.319694 6 Cl s 26 0.267271 6 Cl s - 2 0.192826 1 C s 1 -0.181944 1 C s + 6 0.549228 1 C s 34 -0.352662 6 Cl s + 30 -0.319497 6 Cl s 26 0.267089 6 Cl s + 2 0.192802 1 C s 1 -0.181980 1 C s - Vector 11 Occ=2.000000D+00 E=-6.494956D-01 + Vector 11 Occ=2.000000D+00 E=-6.500620D-01 MO Center= -1.8D-01, 7.6D-01, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.323309 1 C pz 19 0.255190 3 H s - 9 0.252551 1 C pz 4 0.213312 1 C py - 3 0.165042 1 C px 8 0.163233 1 C py + 5 0.322571 1 C pz 19 0.255165 3 H s + 9 0.251916 1 C pz 4 0.213598 1 C py + 3 0.166359 1 C px 8 0.163749 1 C py - Vector 12 Occ=2.000000D+00 E=-6.143609D-01 - MO Center= -3.1D-01, 5.2D-01, -4.7D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.155824D-01 + MO Center= -3.1D-01, 5.2D-01, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.342921 1 C px 7 0.263082 1 C px - 21 0.228192 4 H s 23 -0.222971 5 H s - 5 -0.203326 1 C pz 22 0.163623 4 H s - 24 -0.160227 5 H s 9 -0.156520 1 C pz + 3 0.341974 1 C px 7 0.261681 1 C px + 21 0.228811 4 H s 23 -0.222537 5 H s + 5 -0.204421 1 C pz 22 0.164125 4 H s + 24 -0.161073 5 H s 9 -0.157825 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.476174D-01 + Vector 13 Occ=2.000000D+00 E=-4.487903D-01 MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.472387 6 Cl py 36 0.420855 6 Cl py - 28 -0.224077 6 Cl py 8 -0.180172 1 C py - 4 -0.154026 1 C py + 32 0.471572 6 Cl py 36 0.419490 6 Cl py + 28 -0.223666 6 Cl py 8 -0.180666 1 C py + 4 -0.154378 1 C py - Vector 14 Occ=2.000000D+00 E=-4.231621D-01 + Vector 14 Occ=2.000000D+00 E=-4.242098D-01 MO Center= 4.0D-01, -1.2D+00, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.476454 6 Cl pz 37 0.449693 6 Cl pz - 31 0.271165 6 Cl px 35 0.256290 6 Cl px - 29 -0.222642 6 Cl pz 32 0.195469 6 Cl py - 36 0.184470 6 Cl py + 33 0.483275 6 Cl pz 37 0.456069 6 Cl pz + 31 0.258722 6 Cl px 35 0.244383 6 Cl px + 29 -0.225809 6 Cl pz 32 0.196028 6 Cl py + 36 0.184604 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.210823D-01 + Vector 15 Occ=2.000000D+00 E=-4.222825D-01 MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.494865 6 Cl px 35 0.467290 6 Cl px - 33 -0.302619 6 Cl pz 37 -0.285525 6 Cl pz - 27 -0.230988 6 Cl px + 31 0.500871 6 Cl px 35 0.473139 6 Cl px + 33 -0.291236 6 Cl pz 37 -0.274829 6 Cl pz + 27 -0.233802 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.458979D-01 + Vector 16 Occ=2.000000D+00 E=-3.469330D-01 MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.610991 2 F px 12 0.484039 2 F px - 18 -0.202071 2 F pz 14 -0.160765 2 F pz + 16 0.583850 2 F px 12 0.462445 2 F px + 18 -0.266891 2 F pz 14 -0.211733 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.450510D-01 + Vector 17 Occ=2.000000D+00 E=-3.458111D-01 MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.563110 2 F pz 14 0.444191 2 F pz - 17 -0.237081 2 F py 16 0.199197 2 F px - 13 -0.192319 2 F py 12 0.157119 2 F px + 18 0.534590 2 F pz 14 0.421533 2 F pz + 16 0.267800 2 F px 17 -0.235254 2 F py + 12 0.211560 2 F px 13 -0.190953 2 F py - Vector 18 Occ=2.000000D+00 E=-3.306470D-01 + Vector 18 Occ=2.000000D+00 E=-3.314411D-01 MO Center= 2.1D-01, 2.7D+00, 9.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.550809 2 F py 13 0.448975 2 F py - 20 -0.338769 3 H s 6 0.314284 1 C s - 18 0.225326 2 F pz 14 0.183590 2 F pz - 9 0.175646 1 C pz + 17 0.549678 2 F py 13 0.448042 2 F py + 20 -0.337107 3 H s 6 0.313225 1 C s + 18 0.227469 2 F pz 14 0.185307 2 F pz + 9 0.174988 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.201623D-01 - MO Center= -6.9D-02, 1.8D-01, -1.1D-01, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E= 1.195994D-01 + MO Center= -6.8D-02, 1.8D-01, -1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.754233 1 C py 36 0.514412 6 Cl py - 4 0.352711 1 C py 6 -0.335913 1 C s - 34 0.267186 6 Cl s 32 0.261148 6 Cl py - 9 -0.257765 1 C pz 7 -0.244497 1 C px - 37 -0.181318 6 Cl pz 35 -0.165101 6 Cl px + 8 0.755153 1 C py 36 0.515779 6 Cl py + 4 0.352591 1 C py 6 -0.339664 1 C s + 34 0.268598 6 Cl s 32 0.261447 6 Cl py + 9 -0.257051 1 C pz 7 -0.244220 1 C px + 37 -0.181774 6 Cl pz 35 -0.165548 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.041140D-01 - MO Center= -4.8D-01, 4.5D-01, -7.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.028979D-01 + MO Center= -4.9D-01, 4.5D-01, -7.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.041021 1 C s 22 -1.384319 4 H s - 24 -1.386568 5 H s 9 -0.636008 1 C pz - 7 -0.333399 1 C px 8 -0.221892 1 C py - 20 -0.162322 3 H s 30 0.151299 6 Cl s + 6 2.039201 1 C s 24 -1.390381 5 H s + 22 -1.381273 4 H s 9 -0.636899 1 C pz + 7 -0.336888 1 C px 8 -0.221655 1 C py + 20 -0.158906 3 H s 30 0.151656 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.429452D-01 + Vector 21 Occ=0.000000D+00 E= 3.419026D-01 MO Center= -4.7D-01, 4.7D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.526708 4 H s 24 -1.527314 5 H s - 7 -1.242854 1 C px 9 0.712813 1 C pz - 3 -0.251727 1 C px 8 -0.163520 1 C py + 22 1.529389 4 H s 24 -1.524471 5 H s + 7 -1.242008 1 C px 9 0.714071 1 C pz + 3 -0.251891 1 C px 8 -0.162893 1 C py - Vector 22 Occ=0.000000D+00 E= 4.996412D-01 + Vector 22 Occ=0.000000D+00 E= 4.994901D-01 MO Center= 1.4D-01, 1.2D+00, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.707129 3 H s 6 -1.398913 1 C s - 9 -1.235457 1 C pz 8 -0.945525 1 C py - 7 -0.591621 1 C px 24 -0.416943 5 H s - 22 -0.397151 4 H s 15 -0.305804 2 F s - 17 0.301820 2 F py 5 -0.176984 1 C pz + 20 2.706417 3 H s 6 -1.401135 1 C s + 9 -1.234568 1 C pz 8 -0.945564 1 C py + 7 -0.591181 1 C px 24 -0.415775 5 H s + 22 -0.394017 4 H s 15 -0.305777 2 F s + 17 0.301631 2 F py 5 -0.175927 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.296206D-01 + Vector 23 Occ=0.000000D+00 E= 7.287271D-01 MO Center= 5.2D-01, -1.6D+00, 5.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.700727 6 Cl s 34 -1.635409 6 Cl s - 32 -0.413846 6 Cl py 26 -0.391712 6 Cl s - 36 0.322105 6 Cl py 6 -0.269919 1 C s - 20 0.189452 3 H s 8 -0.182983 1 C py - 33 0.173372 6 Cl pz 31 0.152866 6 Cl px + 30 1.701025 6 Cl s 34 -1.636305 6 Cl s + 32 -0.414980 6 Cl py 26 -0.391685 6 Cl s + 36 0.322494 6 Cl py 6 -0.269650 1 C s + 20 0.190082 3 H s 8 -0.183535 1 C py + 33 0.173169 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.061825D-01 + Vector 24 Occ=0.000000D+00 E= 8.053794D-01 MO Center= 2.4D-01, -7.8D-01, 2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.825906 6 Cl pz 37 -0.705196 6 Cl pz - 32 0.574677 6 Cl py 36 -0.557576 6 Cl py - 9 -0.552537 1 C pz 8 -0.485184 1 C py - 19 0.343988 3 H s 31 0.345458 6 Cl px - 35 -0.285373 6 Cl px 20 0.281502 3 H s + 33 0.834491 6 Cl pz 37 -0.713415 6 Cl pz + 32 0.570556 6 Cl py 9 -0.552451 1 C pz + 36 -0.553585 6 Cl py 8 -0.481347 1 C py + 19 0.342362 3 H s 31 0.334879 6 Cl px + 20 0.278957 3 H s 35 -0.276113 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.165407D-01 + Vector 25 Occ=0.000000D+00 E= 8.154169D-01 MO Center= 3.2D-01, -9.3D-01, 3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.983697 6 Cl px 35 -0.889067 6 Cl px - 33 -0.516961 6 Cl pz 37 0.470911 6 Cl pz - 7 -0.437049 1 C px 27 -0.285371 6 Cl px - 23 -0.235333 5 H s 21 0.232245 4 H s - 3 0.228286 1 C px 9 0.223551 1 C pz + 31 0.990031 6 Cl px 35 -0.894931 6 Cl px + 33 -0.505412 6 Cl pz 37 0.460642 6 Cl pz + 7 -0.439293 1 C px 27 -0.287198 6 Cl px + 23 -0.236700 5 H s 21 0.229791 4 H s + 3 0.228553 1 C px 9 0.213748 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.805655D-01 + Vector 26 Occ=0.000000D+00 E= 8.794687D-01 MO Center= 1.2D-01, -5.2D-01, 8.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.009867 6 Cl py 34 0.957873 6 Cl s - 8 0.946179 1 C py 32 -0.718393 6 Cl py - 37 -0.701168 6 Cl pz 30 -0.691472 6 Cl s - 33 0.567559 6 Cl pz 35 -0.533646 6 Cl px - 31 0.421514 6 Cl px 4 -0.407837 1 C py + 36 1.015238 6 Cl py 34 0.960717 6 Cl s + 8 0.947751 1 C py 32 -0.721986 6 Cl py + 37 -0.700427 6 Cl pz 30 -0.692477 6 Cl s + 33 0.566242 6 Cl pz 35 -0.529899 6 Cl px + 31 0.417063 6 Cl px 4 -0.408017 1 C py - Vector 27 Occ=0.000000D+00 E= 9.334796D-01 - MO Center= -5.3D-02, 3.5D-01, -3.3D-02, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.324800D-01 + MO Center= -6.2D-02, 3.5D-01, -2.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.199351 1 C px 9 -0.660694 1 C pz - 3 -0.629819 1 C px 35 -0.587106 6 Cl px - 31 0.452082 6 Cl px 23 0.448440 5 H s - 21 -0.437525 4 H s 5 0.349412 1 C pz - 37 0.335093 6 Cl pz 33 -0.261354 6 Cl pz + 7 1.181945 1 C px 9 -0.695605 1 C pz + 3 -0.620771 1 C px 35 -0.582310 6 Cl px + 31 0.447426 6 Cl px 21 -0.444945 4 H s + 23 0.442351 5 H s 5 0.365970 1 C pz + 37 0.346245 6 Cl pz 33 -0.269883 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.348393D-01 - MO Center= -8.6D-02, 5.0D-02, -1.6D-01, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.340821D-01 + MO Center= -7.7D-02, 5.3D-02, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.283212 1 C pz 7 0.664540 1 C px - 36 -0.656136 6 Cl py 5 -0.592507 1 C pz - 32 0.492288 6 Cl py 8 0.480075 1 C py - 37 -0.459050 6 Cl pz 19 -0.404649 3 H s - 33 0.366718 6 Cl pz 34 -0.336967 6 Cl s + 9 1.264165 1 C pz 7 0.697158 1 C px + 36 -0.654937 6 Cl py 5 -0.582819 1 C pz + 32 0.491231 6 Cl py 8 0.487101 1 C py + 37 -0.450522 6 Cl pz 19 -0.405362 3 H s + 33 0.359314 6 Cl pz 34 -0.333797 6 Cl s center of mass -------------- - x = 0.41324151 y = 0.56836473 z = 0.83207183 + x = 0.41316045 y = 0.56883554 z = 0.83163646 moments of inertia (a.u.) ------------------ - 854.890533331996 45.229878621355 -17.404406243729 - 45.229878621355 81.485709061627 -100.395106204316 - -17.404406243729 -100.395106204316 815.672171437771 + 854.492789592454 45.202647594317 -17.379588745244 + 45.202647594317 81.420959341378 -100.427971377797 + -17.379588745244 -100.427971377797 815.326074519855 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.54 1.99 0.41 1.50 1.20 1.44 + 1 C 6 6.54 1.99 0.41 1.51 1.20 1.44 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 3 H 1 0.68 0.50 0.18 4 H 1 0.71 0.48 0.23 @@ -8389,19 +8217,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.088880 0.000000 12.846934 - 1 0 1 0 -2.890882 0.000000 20.061998 - 1 0 0 1 -2.588937 0.000000 26.242136 + 1 1 0 0 -1.083678 0.000000 12.844369 + 1 0 1 0 -2.895954 0.000000 20.077590 + 1 0 0 1 -2.583579 0.000000 26.228213 - 2 2 0 0 -19.613689 0.000000 19.014681 - 2 1 1 0 -1.129992 0.000000 -15.080545 - 2 1 0 1 -1.096426 0.000000 20.040957 - 2 0 2 0 -49.395999 0.000000 393.743954 - 2 0 1 1 -8.931588 0.000000 61.373749 - 2 0 0 2 -23.035522 0.000000 54.870647 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.618858 0.000000 19.009196 + 2 1 1 0 -1.131187 0.000000 -15.061891 + 2 1 0 1 -1.094764 0.000000 20.020491 + 2 0 2 0 -49.394038 0.000000 393.595891 + 2 0 1 1 -8.931369 0.000000 61.395746 + 2 0 0 2 -23.036263 0.000000 54.817768 NWChem Gradients Module ----------------------- @@ -8418,38 +8243,63 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.429835 1.230385 -0.536864 0.023884 0.117400 0.069285 - 2 F 0.421753 5.546347 1.996969 0.000457 0.006933 0.001153 - 3 H 0.175977 2.348284 0.770773 -0.033974 -0.085677 -0.079781 - 4 H 0.540839 1.081677 -2.297131 -0.000907 -0.009754 0.005026 - 5 H -2.367716 0.694618 -0.639487 0.007859 -0.010002 0.000754 - 6 Cl 0.781240 -2.433060 0.803320 0.002682 -0.018900 0.003562 + 1 C -0.429666 1.228845 -0.536147 0.026567 0.114429 0.071702 + 2 F 0.421542 5.546317 1.996220 -0.002146 0.004746 -0.000133 + 3 H 0.176074 2.347934 0.770910 -0.033425 -0.085503 -0.079429 + 4 H 0.540851 1.081980 -2.296790 -0.000667 -0.009918 0.004525 + 5 H -2.367677 0.694763 -0.639212 0.007293 -0.009289 0.000719 + 6 Cl 0.781131 -2.431589 0.802600 0.002378 -0.014464 0.002616 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.62998683494300 - neb: sum0a,sum0b,sum0,sum0_old= 0.12266350311953640 0.11996561054619125 0.11996561054619125 0.12266350311953640 1 T 1.0000000000000002E-002 - neb: imax,Gmax= 45 0.15120765226875083 + neb: final energy -595.63018829448379 + neb: sum0a,sum0b,sum0,sum0_old= 0.12264851485172701 0.11979496333185723 0.11979496333185723 0.12264851485172701 1 T 1.0000000000000002E-002 + neb: imax,Gmax= 45 0.15155759489111761 neb: Path Energy # 4 neb: ---------------------------- - neb: 1 -595.76267000745702 - neb: 2 -595.68882621413718 - neb: 3 -595.60836915877826 - neb: 4 -595.62998683494300 - neb: 5 -595.64682393904843 + neb: 1 -595.76451116750650 + neb: 2 -595.68953880319214 + neb: 3 -595.60889223586594 + neb: 4 -595.63018829448379 + neb: 5 -595.64853154875811 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: + neb: + neb: * + neb: + neb: * + neb: + neb: + neb: + neb: + neb: * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.300E+01 0.500E+01 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76267000745702 +energy= -595.764511 C -0.129967 1.217025 0.011417 F -0.349175 2.621331 -0.010145 H 0.429645 0.964579 0.895286 @@ -8457,31 +8307,31 @@ H 0.422060 0.933614 -0.867230 H -1.081276 0.715716 0.024032 Cl 0.244232 -1.971061 -0.001723 6 - energy= -595.68882621413718 -C -0.163417 1.030769 -0.088074 -F -0.157910 2.724364 0.345935 -H 0.318342 1.055202 0.733856 -H 0.376500 0.813146 -0.984184 -H -1.139158 0.599548 -0.097495 -Cl 0.301160 -1.741827 0.141599 +energy= -595.689539 +C -0.163445 1.030808 -0.088072 +F -0.157880 2.724361 0.345944 +H 0.318326 1.055175 0.733837 +H 0.376490 0.813149 -0.984192 +H -1.139144 0.599559 -0.097492 +Cl 0.301172 -1.741847 0.141612 6 - energy= -595.60836915877826 -C -0.195321 0.838713 -0.186344 -F 0.032303 2.830494 0.700910 -H 0.206300 1.149648 0.571981 -H 0.331601 0.693186 -1.099951 -H -1.196554 0.483859 -0.217912 -Cl 0.357189 -1.514697 0.282954 +energy= -595.608892 +C -0.195427 0.838753 -0.186470 +F 0.032299 2.830504 0.700940 +H 0.206225 1.149598 0.571898 +H 0.331584 0.693194 -1.099977 +H -1.196351 0.483881 -0.217704 +Cl 0.357189 -1.514726 0.282950 6 - energy= -595.62998683494300 -C -0.227459 0.651091 -0.284096 -F 0.223182 2.934999 1.056750 -H 0.093123 1.242658 0.407875 -H 0.286200 0.572399 -1.215589 -H -1.252941 0.367576 -0.338402 -Cl 0.413414 -1.287519 0.425099 +energy= -595.630188 +C -0.227369 0.650277 -0.283717 +F 0.223071 2.934984 1.056354 +H 0.093175 1.242473 0.407948 +H 0.286206 0.572559 -1.215408 +H -1.252920 0.367653 -0.338256 +Cl 0.413357 -1.286741 0.424718 6 - energy= -595.64682393904843 +energy= -595.648532 C -0.260082 0.465317 -0.381633 F 0.414123 3.040166 1.412717 H -0.019845 1.332382 0.243257 @@ -8496,6 +8346,7 @@ Cl 0.470054 -1.059075 0.567428 nbeads = 5 nhist = 10 natoms = 6 + system type = 0 stepsize = 0.100E-01 trust = 0.100E+00 kbeads = 0.100E-02 @@ -8503,38 +8354,66 @@ Cl 0.470054 -1.059075 0.567428 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 4 -595.657987 -595.688826 -595.762670 -595.608369 0.15121 0.03651 0.00049 0.00003 17.4 - ok +@neb 4 -595.658790 -595.689539 -595.764511 -595.608892 0.15156 0.03648 0.00052 0.00032 21.0 + it,converged= 4 F neb: iteration # 5 neb: using fixed point - neb: ||,= 0.11254707110602402 0.13120136294901366 + neb: ||,= 0.11753521979449277 0.13502430589322950 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.30932612 1.94936911 -0.16687615 2.000 + 2 -0.29785462 5.14668512 0.65417235 1.720 + 3 0.60204683 1.99246448 1.38734516 1.300 + 4 0.71109161 1.53682382 -1.86077106 1.300 + 5 -2.15336582 1.13319232 -0.18504440 1.300 + 6 0.56966464 -3.29028341 0.26875507 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 107.825 angstrom**2 + molecular volume = 66.614 angstrom**3 + G(cav/disp) = 1.399 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -8543,1923 +8422,6 @@ Cl 0.470054 -1.059075 0.567428 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.30924747 1.94928956 -0.16684266 2.000 - 2 -0.29793682 5.14666135 0.65413915 1.720 - 3 0.60209670 1.99252214 1.38739413 1.300 - 4 0.71112277 1.53681928 -1.86076264 1.300 - 5 -2.15341600 1.13316863 -0.18507949 1.300 - 6 0.56963733 -3.29020952 0.26873245 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 179 ) 179 - 2 ( 24, 396 ) 396 - 3 ( 8, 101 ) 101 - 4 ( 9, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 498 ) 498 - number of -cosmo- surface points = 102 - molecular surface = 90.664 angstrom**2 - molecular volume = 56.062 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 17.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 17.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.691D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6891696973 3.58D-03 8.60D-04 17.2 - 2 -595.6891719805 8.97D-05 4.36D-05 17.3 - 3 -595.6891717619 1.49D-05 6.15D-06 17.3 - 4 -595.6891716958 1.96D-06 7.98D-07 17.4 - 5 -595.6891717618 4.87D-07 2.13D-07 17.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6891717618 - (electrostatic) solvation energy = 595.6891717618 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.689171761793 - One-electron energy = -999.815901026903 - Two-electron energy = 317.623075501548 - Nuclear repulsion energy = 79.997699857808 - COSMO energy = 6.505953905754 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9777 - 2 -26.0344 - 3 -11.2311 - 4 -10.3666 - 5 -7.8295 - 6 -7.8293 - 7 -7.8293 - 8 -1.4236 - 9 -0.9669 - 10 -0.9346 - 11 -0.6542 - 12 -0.6085 - 13 -0.5131 - 14 -0.5047 - 15 -0.4868 - 16 -0.3669 - 17 -0.3666 - 18 -0.3612 - 19 0.2035 - 20 0.3119 - 21 0.3581 - 22 0.3867 - 23 0.7378 - 24 0.8484 - 25 0.8598 - 26 0.8983 - 27 0.9276 - 28 0.9442 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.423556D+00 - MO Center= -1.6D-01, 2.7D+00, 3.3D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.795851 2 F s 10 -0.249620 2 F s - 11 0.237921 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.668682D-01 - MO Center= 3.0D-02, 8.9D-03, 3.5D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.456952 1 C s 30 0.335104 6 Cl s - 34 0.324727 6 Cl s 26 -0.277336 6 Cl s - 2 0.178066 1 C s 1 -0.163716 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.346191D-01 - MO Center= 1.5D-01, -7.2D-01, 8.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.462877 6 Cl s 30 0.441931 6 Cl s - 26 -0.373634 6 Cl s 6 -0.367446 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.541574D-01 - MO Center= -1.3D-01, 1.2D+00, 2.6D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.327225 1 C pz 19 0.234831 3 H s - 9 0.227420 1 C pz 3 0.185200 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.084796D-01 - MO Center= -2.3D-01, 1.2D+00, -1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.316082 1 C px 7 0.264741 1 C px - 21 0.207711 4 H s 23 -0.204313 5 H s - 5 -0.189247 1 C pz 16 0.177468 2 F px - 12 0.163187 2 F px 9 -0.158298 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.131497D-01 - MO Center= -1.5D-01, 2.5D+00, 2.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.480483 2 F pz 14 0.410689 2 F pz - 16 0.256712 2 F px 12 0.219859 2 F px - 17 0.160905 2 F py 8 -0.152988 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.046719D-01 - MO Center= -1.8D-01, 2.4D+00, 2.3D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.497073 2 F px 12 0.424802 2 F px - 18 -0.288935 2 F pz 14 -0.246878 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.867639D-01 - MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.469243 2 F py 13 0.392280 2 F py - 18 -0.171695 2 F pz 16 -0.167349 2 F px - 8 -0.165716 1 C py 5 0.160508 1 C pz - 19 0.151643 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.669329D-01 - MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.550356 6 Cl pz 33 0.523801 6 Cl pz - 29 -0.250425 6 Cl pz 35 0.186070 6 Cl px - 31 0.177108 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.665898D-01 - MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.546791 6 Cl px 31 0.520911 6 Cl px - 27 -0.248980 6 Cl px 37 -0.185656 6 Cl pz - 33 -0.176814 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.612010D-01 - MO Center= 2.8D-01, -1.5D+00, 1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.570962 6 Cl py 32 0.541354 6 Cl py - 28 -0.258750 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.034685D-01 - MO Center= -1.9D-01, 1.4D+00, -4.6D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.682610 1 C py 17 0.404882 2 F py - 4 0.402104 1 C py 15 -0.320024 2 F s - 13 0.255729 2 F py 20 0.233653 3 H s - 7 -0.202452 1 C px 9 -0.191539 1 C pz - 18 0.150241 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.119435D-01 - MO Center= -2.8D-01, 7.1D-01, -4.0D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.257413 1 C s 22 -1.306934 4 H s - 24 -1.276687 5 H s 20 -0.723823 3 H s - 8 -0.447878 1 C py 9 -0.280432 1 C pz - 1 -0.155589 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.580642D-01 - MO Center= -3.8D-01, 7.1D-01, -5.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.525809 5 H s 22 1.508611 4 H s - 7 -1.196318 1 C px 9 0.716520 1 C pz - 3 -0.267352 1 C px 8 -0.167076 1 C py - 5 0.158967 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.866748D-01 - MO Center= 2.9D-01, 1.0D+00, 7.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.454050 3 H s 9 -1.391568 1 C pz - 6 -0.934261 1 C s 7 -0.793634 1 C px - 24 -0.666508 5 H s 22 -0.621352 4 H s - 8 -0.338450 1 C py 5 -0.214285 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.377525D-01 - MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751724 6 Cl s 34 -1.603583 6 Cl s - 26 -0.420745 6 Cl s 6 -0.366926 1 C s - 4 -0.227502 1 C py 36 0.194725 6 Cl py - 32 -0.193389 6 Cl py 20 0.156389 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.483708D-01 - MO Center= 6.1D-02, -7.3D-01, -3.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.958492 1 C pz 33 -0.887975 6 Cl pz - 37 0.802646 6 Cl pz 7 0.462276 1 C px - 20 -0.410984 3 H s 19 -0.379371 3 H s - 31 -0.361769 6 Cl px 5 -0.346902 1 C pz - 35 0.327611 6 Cl px 29 0.259516 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.597500D-01 - MO Center= 2.3D-01, -1.1D+00, 1.2D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.983549 6 Cl px 35 -0.900254 6 Cl px - 7 -0.645024 1 C px 33 -0.465623 6 Cl pz - 37 0.426240 6 Cl pz 27 -0.286500 6 Cl px - 23 -0.283341 5 H s 21 0.259562 4 H s - 3 0.250891 1 C px 9 0.247883 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.982750D-01 - MO Center= 2.2D-01, -1.2D+00, 1.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.034649 6 Cl py 36 -0.932816 6 Cl py - 6 -0.352409 1 C s 4 -0.348127 1 C py - 31 -0.319665 6 Cl px 28 -0.301509 6 Cl py - 33 -0.295349 6 Cl pz 35 0.296411 6 Cl px - 37 0.278035 6 Cl pz 8 0.198062 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.276127D-01 - MO Center= -5.1D-02, -1.3D-02, -1.3D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.074752 1 C pz 7 0.684481 1 C px - 33 0.590794 6 Cl pz 37 -0.587785 6 Cl pz - 5 -0.507443 1 C pz 32 0.382617 6 Cl py - 19 -0.378787 3 H s 36 -0.374088 6 Cl py - 3 -0.339661 1 C px 31 0.327931 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.441829D-01 - MO Center= -3.7D-02, 5.1D-01, 5.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.040821 1 C px 9 -0.686393 1 C pz - 3 -0.576299 1 C px 35 -0.493903 6 Cl px - 31 0.484855 6 Cl px 21 -0.446292 4 H s - 23 0.417591 5 H s 5 0.374958 1 C pz - 37 0.331765 6 Cl pz 33 -0.326953 6 Cl pz - - - center of mass - -------------- - x = 0.14062033 y = 0.15674508 z = 0.27770617 - - moments of inertia (a.u.) - ------------------ - 944.495973793254 103.574495407813 0.514655149805 - 103.574495407813 29.497350909635 -25.828511093954 - 0.514655149805 -25.828511093954 951.729065274786 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.31 1.99 0.41 1.50 1.08 1.34 - 2 F 9 9.50 1.98 0.44 2.43 1.55 3.09 - 3 H 1 0.72 0.54 0.17 - 4 H 1 0.75 0.48 0.27 - 5 H 1 0.75 0.48 0.27 - 6 Cl 17 17.96 2.00 1.96 5.91 1.04 2.94 0.99 3.12 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.545557 0.000000 4.306722 - 1 0 1 0 1.443106 0.000000 6.744638 - 1 0 0 1 -0.684731 0.000000 8.796200 - - 2 2 0 0 -20.143846 0.000000 12.394391 - 2 1 1 0 2.617736 0.000000 -49.426766 - 2 1 0 1 -0.041187 0.000000 1.068573 - 2 0 2 0 -43.022622 0.000000 452.840653 - 2 0 1 1 -0.731738 0.000000 13.012214 - 2 0 0 2 -20.028453 0.000000 10.667347 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.309247 1.949290 -0.166843 0.044197 -0.065063 0.062457 - 2 F -0.297937 5.146661 0.654139 0.017226 0.050349 0.041689 - 3 H 0.602097 1.992522 1.387394 -0.064923 0.037844 -0.101814 - 4 H 0.711123 1.536819 -1.860763 -0.003203 -0.016686 0.001858 - 5 H -2.153416 1.133169 -0.185079 0.007750 -0.014581 -0.004375 - 6 Cl 0.569637 -3.290210 0.268732 -0.001048 0.008138 0.000185 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.68917176179320 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36919027 1.58247594 -0.35241938 2.000 - 2 0.06084346 5.34859245 1.32408996 1.720 - 3 0.39043686 2.17343311 1.08228129 1.300 - 4 0.62677222 1.31060099 -2.07928088 1.300 - 5 -2.26158854 0.91507278 -0.41183157 1.300 - 6 0.67498279 -2.86192384 0.53474153 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 191 ) 191 - 2 ( 26, 438 ) 438 - 3 ( 8, 48 ) 48 - 4 ( 11, 148 ) 148 - 5 ( 14, 141 ) 141 - 6 ( 28, 480 ) 480 - number of -cosmo- surface points = 108 - molecular surface = 91.234 angstrom**2 - molecular volume = 56.499 angstrom**3 - G(cav/disp) = 1.316 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 18.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 18.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.898D+04 #integrals = 1.759D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6089731539 4.29D-03 1.02D-03 18.1 - 2 -595.6089750328 1.86D-04 1.42D-04 18.1 - 3 -595.6089753397 3.26D-05 2.39D-05 18.2 - 4 -595.6089751083 3.00D-06 1.79D-06 18.3 - 5 -595.6089751978 7.96D-07 3.01D-07 18.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6089751978 - (electrostatic) solvation energy = 595.6089751978 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.608975197783 - One-electron energy = -1000.661740159479 - Two-electron energy = 318.294716350057 - Nuclear repulsion energy = 80.301736606377 - COSMO energy = 6.456312005262 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0098 - 2 -25.8855 - 3 -11.2497 - 4 -10.3990 - 5 -7.8622 - 6 -7.8611 - 7 -7.8611 - 8 -1.2995 - 9 -1.0073 - 10 -0.9451 - 11 -0.6774 - 12 -0.6209 - 13 -0.4200 - 14 -0.4044 - 15 -0.4003 - 16 -0.3898 - 17 -0.3893 - 18 -0.3539 - 19 0.1082 - 20 0.3035 - 21 0.3448 - 22 0.4389 - 23 0.7364 - 24 0.8201 - 25 0.8350 - 26 0.9172 - 27 0.9295 - 28 0.9321 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.299510D+00 - MO Center= 3.1D-02, 2.8D+00, 6.9D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.816640 2 F s 10 -0.251621 2 F s - 11 0.232137 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.007298D+00 - MO Center= 7.6D-02, -2.7D-01, 5.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.427910 1 C s 30 0.389027 6 Cl s - 34 0.352628 6 Cl s 26 -0.316724 6 Cl s - 2 0.167533 1 C s 1 -0.152668 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.451085D-01 - MO Center= 1.1D-01, -3.7D-01, 8.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -0.432560 6 Cl s 6 0.428494 1 C s - 30 -0.405749 6 Cl s 26 0.342860 6 Cl s - 2 0.173211 1 C s 1 -0.152736 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.774073D-01 - MO Center= -1.6D-01, 9.2D-01, -8.5D-02, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.355090 1 C pz 19 0.258272 3 H s - 9 0.246701 1 C pz 3 0.194371 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.208581D-01 - MO Center= -2.8D-01, 7.2D-01, -3.9D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.351870 1 C px 7 0.258310 1 C px - 21 0.233569 4 H s 23 -0.228826 5 H s - 5 -0.210828 1 C pz 22 0.165449 4 H s - 24 -0.161376 5 H s 9 -0.154789 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.199835D-01 - MO Center= 1.7D-01, 1.2D-01, 3.3D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.405360 6 Cl py 36 0.383677 6 Cl py - 17 0.237329 2 F py 18 0.208562 2 F pz - 8 -0.197850 1 C py 13 0.195775 2 F py - 28 -0.192852 6 Cl py 14 0.170769 2 F pz - - Vector 14 Occ=2.000000D+00 E=-4.044040D-01 - MO Center= 3.5D-02, 2.7D+00, 6.9D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.538555 2 F px 12 0.438194 2 F px - 18 -0.315595 2 F pz 14 -0.256757 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.003178D-01 - MO Center= 6.0D-02, 2.4D+00, 6.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.413928 2 F pz 14 0.337141 2 F pz - 17 -0.311794 2 F py 16 0.288195 2 F px - 13 -0.260150 2 F py 20 0.248463 3 H s - 12 0.235678 2 F px 6 -0.222249 1 C s - - Vector 16 Occ=2.000000D+00 E=-3.898021D-01 - MO Center= 3.3D-01, -1.2D+00, 3.1D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.484325 6 Cl pz 33 0.480049 6 Cl pz - 35 0.252818 6 Cl px 31 0.249989 6 Cl px - 29 -0.227467 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.893334D-01 - MO Center= 3.5D-01, -1.4D+00, 2.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.494226 6 Cl px 31 0.491318 6 Cl px - 37 -0.266484 6 Cl pz 33 -0.264877 6 Cl pz - 27 -0.232624 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.538605D-01 - MO Center= 1.5D-01, 1.2D+00, 5.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.440519 2 F py 36 -0.375296 6 Cl py - 13 0.354226 2 F py 32 -0.333293 6 Cl py - 18 0.230137 2 F pz 14 0.181509 2 F pz - 28 0.159831 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.081849D-01 - MO Center= -1.5D-01, 8.1D-01, -1.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.680614 1 C py 4 0.421814 1 C py - 36 0.298186 6 Cl py 32 0.194658 6 Cl py - 17 0.182929 2 F py 7 -0.177994 1 C px - 9 -0.153080 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.035267D-01 - MO Center= -4.1D-01, 5.6D-01, -6.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.096651 1 C s 22 -1.392464 4 H s - 24 -1.359000 5 H s 9 -0.534753 1 C pz - 8 -0.342070 1 C py 20 -0.280841 3 H s - 7 -0.242124 1 C px - - Vector 21 Occ=0.000000D+00 E= 3.447733D-01 - MO Center= -4.4D-01, 5.9D-01, -6.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.541850 5 H s 22 1.507766 4 H s - 7 -1.213595 1 C px 9 0.702498 1 C pz - 3 -0.264362 1 C px 8 -0.166650 1 C py - 5 0.153118 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.388600D-01 - MO Center= 2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.913384 3 H s 6 -1.493068 1 C s - 9 -1.444532 1 C pz 7 -0.777366 1 C px - 8 -0.595426 1 C py 24 -0.503916 5 H s - 22 -0.466880 4 H s 15 -0.234384 2 F s - 17 0.194254 2 F py 5 -0.175075 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.364398D-01 - MO Center= 4.3D-01, -1.7D+00, 3.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.736030 6 Cl s 34 -1.608294 6 Cl s - 26 -0.411591 6 Cl s 6 -0.334248 1 C s - 32 -0.322320 6 Cl py 36 0.293515 6 Cl py - 20 0.177914 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.200753D-01 - MO Center= 9.1D-02, -6.3D-01, 2.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.945493 1 C pz 33 -0.815590 6 Cl pz - 37 0.709971 6 Cl pz 7 0.444668 1 C px - 20 -0.442743 3 H s 19 -0.397540 3 H s - 8 0.387618 1 C py 32 -0.386479 6 Cl py - 5 -0.347422 1 C pz 36 0.344247 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.349748D-01 - MO Center= 2.4D-01, -8.2D-01, 1.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.927977 6 Cl px 35 -0.830800 6 Cl px - 7 -0.670970 1 C px 33 -0.465808 6 Cl pz - 37 0.418754 6 Cl pz 3 0.302204 1 C px - 9 0.296654 1 C pz 23 -0.294996 5 H s - 21 0.283983 4 H s 27 -0.270999 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.172281D-01 - MO Center= 1.9D-01, -7.0D-01, 1.1D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.694077 6 Cl pz 9 0.678672 1 C pz - 33 0.666407 6 Cl pz 36 0.618368 6 Cl py - 32 -0.602286 6 Cl py 35 -0.533602 6 Cl px - 31 0.512213 6 Cl px 8 0.493978 1 C py - 7 0.416832 1 C px 19 -0.408438 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.295421D-01 - MO Center= -4.1D-03, 2.1D-01, 4.6D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.127173 1 C px 3 -0.600603 1 C px - 35 -0.591847 6 Cl px 31 0.542199 6 Cl px - 9 -0.490259 1 C pz 23 0.458945 5 H s - 37 0.355140 6 Cl pz 21 -0.339213 4 H s - 33 -0.329116 6 Cl pz 5 0.281685 1 C pz - - Vector 28 Occ=0.000000D+00 E= 9.321354D-01 - MO Center= -1.0D-03, -3.6D-01, -6.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.037632 1 C pz 36 -0.951675 6 Cl py - 32 0.859961 6 Cl py 34 -0.477453 6 Cl s - 5 -0.470549 1 C pz 30 0.423021 6 Cl s - 21 0.389415 4 H s 7 0.379707 1 C px - 37 -0.341270 6 Cl pz 33 0.316007 6 Cl pz - - - center of mass - -------------- - x = 0.27648499 y = 0.36178420 z = 0.55378457 - - moments of inertia (a.u.) - ------------------ - 887.617000603037 75.682884764360 -5.201305904273 - 75.682884764360 47.416977147430 -59.760807289891 - -5.201305904273 -59.760807289891 876.336526021797 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.35 1.99 0.45 1.47 1.11 1.33 - 2 F 9 9.73 1.98 0.42 2.46 1.58 3.29 - 3 H 1 0.67 0.54 0.13 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.82 2.00 1.96 5.91 1.06 2.94 0.97 2.98 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.873707 0.000000 8.562777 - 1 0 1 0 -0.757319 0.000000 13.378589 - 1 0 0 1 -1.744455 0.000000 17.484068 - - 2 2 0 0 -19.691230 0.000000 14.256423 - 2 1 1 0 1.231957 0.000000 -33.815787 - 2 1 0 1 -0.365122 0.000000 7.692442 - 2 0 2 0 -47.239330 0.000000 419.011534 - 2 0 1 1 -4.273869 0.000000 33.625667 - 2 0 0 2 -20.922705 0.000000 27.049596 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.369190 1.582476 -0.352419 0.064649 0.079084 0.132648 - 2 F 0.060843 5.348592 1.324090 0.008961 0.009701 0.018122 - 3 H 0.390437 2.173433 1.082281 -0.081863 -0.052163 -0.153730 - 4 H 0.626772 1.310601 -2.079281 -0.003092 -0.018277 0.005089 - 5 H -2.261589 0.915073 -0.411832 0.011231 -0.016709 -0.002811 - 6 Cl 0.674983 -2.861924 0.534742 0.000115 -0.001636 0.000681 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.60897519778268 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.42938725 1.22908660 -0.53677333 2.000 - 2 0.42176331 5.54591486 1.99694904 1.720 - 3 0.17605448 2.34989387 0.77135507 1.300 - 4 0.54093845 1.08197340 -2.29764926 1.300 - 5 -2.36818376 0.69499110 -0.63971997 1.300 - 6 0.78107128 -2.43360841 0.80341941 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 195 ) 195 - 2 ( 28, 475 ) 475 - 3 ( 3, 7 ) 7 - 4 ( 13, 155 ) 155 - 5 ( 14, 150 ) 150 - 6 ( 27, 459 ) 459 - number of -cosmo- surface points = 108 - molecular surface = 91.135 angstrom**2 - molecular volume = 56.397 angstrom**3 - G(cav/disp) = 1.316 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 19.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 19.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.853D+04 #integrals = 1.752D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6302953338 3.07D-03 1.13D-03 19.0 - 2 -595.6302976138 1.05D-04 7.86D-05 19.1 - 3 -595.6302976987 1.75D-05 1.37D-05 19.2 - 4 -595.6302976857 1.78D-06 1.22D-06 19.2 - 5 -595.6302978033 5.40D-07 2.62D-07 19.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6302978033 - (electrostatic) solvation energy = 595.6302978033 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.630297803294 - One-electron energy = -1001.971778111130 - Two-electron energy = 318.911119384982 - Nuclear repulsion energy = 81.013413589172 - COSMO energy = 6.416947333682 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0566 - 2 -25.8091 - 3 -11.2327 - 4 -10.4471 - 5 -7.9105 - 6 -7.9082 - 7 -7.9082 - 8 -1.2369 - 9 -1.0524 - 10 -0.9359 - 11 -0.6491 - 12 -0.6142 - 13 -0.4477 - 14 -0.4232 - 15 -0.4211 - 16 -0.3460 - 17 -0.3451 - 18 -0.3307 - 19 0.1203 - 20 0.3041 - 21 0.3429 - 22 0.4996 - 23 0.7296 - 24 0.8062 - 25 0.8165 - 26 0.8805 - 27 0.9337 - 28 0.9352 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.236866D+00 - MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.825751 2 F s 10 -0.252778 2 F s - 11 0.229344 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.052387D+00 - MO Center= 2.1D-01, -6.6D-01, 1.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.479743 6 Cl s 34 0.410445 6 Cl s - 26 -0.385600 6 Cl s 6 0.351042 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.359343D-01 - MO Center= -3.8D-02, 1.0D-01, -7.1D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.549458 1 C s 34 -0.352271 6 Cl s - 30 -0.319104 6 Cl s 26 0.266790 6 Cl s - 2 0.192869 1 C s 1 -0.182047 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.490601D-01 - MO Center= -1.8D-01, 7.6D-01, -1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.323348 1 C pz 19 0.255084 3 H s - 9 0.252807 1 C pz 4 0.213250 1 C py - 3 0.164530 1 C px 8 0.163369 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.142410D-01 - MO Center= -3.1D-01, 5.2D-01, -4.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.343023 1 C px 7 0.263219 1 C px - 21 0.228021 4 H s 23 -0.223095 5 H s - 5 -0.202889 1 C pz 22 0.163717 4 H s - 24 -0.160380 5 H s 9 -0.156161 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.477390D-01 - MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.472323 6 Cl py 36 0.420655 6 Cl py - 28 -0.224044 6 Cl py 8 -0.180242 1 C py - 4 -0.154117 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.232123D-01 - MO Center= 4.0D-01, -1.2D+00, 4.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.477096 6 Cl pz 37 0.450235 6 Cl pz - 31 0.270104 6 Cl px 35 0.255248 6 Cl px - 29 -0.222935 6 Cl pz 32 0.195387 6 Cl py - 36 0.184375 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.211387D-01 - MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.495487 6 Cl px 35 0.467828 6 Cl px - 33 -0.301579 6 Cl pz 37 -0.284511 6 Cl pz - 27 -0.231273 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.459766D-01 - MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.611169 2 F px 12 0.484194 2 F px - 18 -0.201549 2 F pz 14 -0.160357 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.451329D-01 - MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.563317 2 F pz 14 0.444372 2 F pz - 17 -0.237064 2 F py 16 0.198639 2 F px - 13 -0.192306 2 F py 12 0.156682 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.306839D-01 - MO Center= 2.1D-01, 2.7D+00, 9.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.550717 2 F py 13 0.448929 2 F py - 20 -0.338541 3 H s 6 0.314294 1 C s - 18 0.225233 2 F pz 14 0.183529 2 F pz - 9 0.175827 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.202817D-01 - MO Center= -6.9D-02, 1.8D-01, -1.1D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.754348 1 C py 36 0.514927 6 Cl py - 4 0.352564 1 C py 6 -0.337720 1 C s - 34 0.267594 6 Cl s 32 0.261283 6 Cl py - 9 -0.257720 1 C pz 7 -0.244549 1 C px - 37 -0.181560 6 Cl pz 35 -0.165213 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.040537D-01 - MO Center= -4.8D-01, 4.5D-01, -7.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.040174 1 C s 22 -1.385413 4 H s - 24 -1.384709 5 H s 9 -0.636979 1 C pz - 7 -0.332704 1 C px 8 -0.220082 1 C py - 20 -0.162469 3 H s 30 0.151260 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.428880D-01 - MO Center= -4.7D-01, 4.7D-01, -7.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.525204 4 H s 24 -1.528004 5 H s - 7 -1.242974 1 C px 9 0.712221 1 C pz - 3 -0.251806 1 C px 8 -0.163673 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.995830D-01 - MO Center= 1.4D-01, 1.2D+00, 4.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.702192 3 H s 6 -1.395081 1 C s - 9 -1.233096 1 C pz 8 -0.945309 1 C py - 7 -0.589941 1 C px 24 -0.415818 5 H s - 22 -0.396562 4 H s 15 -0.306204 2 F s - 17 0.302085 2 F py 5 -0.177143 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.296048D-01 - MO Center= 5.2D-01, -1.6D+00, 5.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.700837 6 Cl s 34 -1.635760 6 Cl s - 32 -0.413959 6 Cl py 26 -0.391698 6 Cl s - 36 0.321896 6 Cl py 6 -0.268578 1 C s - 20 0.188326 3 H s 8 -0.182841 1 C py - 33 0.173331 6 Cl pz 31 0.152802 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.061892D-01 - MO Center= 2.4D-01, -7.8D-01, 2.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.826852 6 Cl pz 37 -0.706288 6 Cl pz - 32 0.574725 6 Cl py 36 -0.557849 6 Cl py - 9 -0.549042 1 C pz 8 -0.482849 1 C py - 31 0.346238 6 Cl px 19 0.343108 3 H s - 35 -0.286167 6 Cl px 20 0.278021 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.164868D-01 - MO Center= 3.2D-01, -9.3D-01, 3.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.983806 6 Cl px 35 -0.889222 6 Cl px - 33 -0.517368 6 Cl pz 37 0.471327 6 Cl pz - 7 -0.435763 1 C px 27 -0.285397 6 Cl px - 23 -0.234999 5 H s 21 0.232136 4 H s - 3 0.227958 1 C px 9 0.223313 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.805015D-01 - MO Center= 1.2D-01, -5.2D-01, 8.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.013039 6 Cl py 34 0.959929 6 Cl s - 8 0.945468 1 C py 32 -0.720565 6 Cl py - 37 -0.698983 6 Cl pz 30 -0.692769 6 Cl s - 33 0.565363 6 Cl pz 35 -0.533431 6 Cl px - 31 0.421134 6 Cl px 4 -0.407205 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.336892D-01 - MO Center= -5.2D-02, 3.5D-01, -3.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.201856 1 C px 9 -0.657330 1 C pz - 3 -0.631099 1 C px 35 -0.586991 6 Cl px - 31 0.451741 6 Cl px 23 0.449378 5 H s - 21 -0.436868 4 H s 5 0.347725 1 C pz - 37 0.333868 6 Cl pz 33 -0.260164 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.351799D-01 - MO Center= -8.8D-02, 5.1D-02, -1.6D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.285670 1 C pz 7 0.660245 1 C px - 36 -0.651347 6 Cl py 5 -0.594437 1 C pz - 32 0.488709 6 Cl py 8 0.483313 1 C py - 37 -0.461791 6 Cl pz 19 -0.405762 3 H s - 33 0.368326 6 Cl pz 34 -0.332558 6 Cl s - - - center of mass - -------------- - x = 0.41323285 y = 0.56777504 z = 0.83212992 - - moments of inertia (a.u.) - ------------------ - 854.909409903001 45.202903838791 -17.398632524185 - 45.202903838791 81.474754059677 -100.395005085981 - -17.398632524185 -100.395005085981 815.680445998312 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.54 1.99 0.41 1.50 1.20 1.44 - 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.68 0.50 0.18 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.088025 0.000000 12.846567 - 1 0 1 0 -2.891113 0.000000 20.043269 - 1 0 0 1 -2.587110 0.000000 26.244017 - - 2 2 0 0 -19.614394 0.000000 19.010333 - 2 1 1 0 -1.130433 0.000000 -15.075798 - 2 1 0 1 -1.095778 0.000000 20.038922 - 2 0 2 0 -49.385841 0.000000 393.735796 - 2 0 1 1 -8.928332 0.000000 61.359206 - 2 0 0 2 -23.036593 0.000000 54.875632 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.429387 1.229087 -0.536773 0.023559 0.116133 0.068448 - 2 F 0.421763 5.545915 1.996949 0.000449 0.006932 0.001141 - 3 H 0.176054 2.349894 0.771355 -0.033508 -0.084833 -0.078763 - 4 H 0.540938 1.081973 -2.297649 -0.000877 -0.009615 0.004856 - 5 H -2.368184 0.694991 -0.639720 0.007683 -0.009981 0.000799 - 6 Cl 0.781071 -2.433608 0.803419 0.002692 -0.018636 0.003518 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.63029780329430 - neb: sum0a,sum0b,sum0,sum0_old= 0.11996561054619125 0.11683982161785852 0.11683982161785852 0.11996561054619125 1 T 1.0000000000000002E-002 - neb: imax,Gmax= 45 0.14888753086496817 - - neb: Path Energy # 5 - neb: ---------------------------- - neb: 1 -595.76267000745702 - neb: 2 -595.68917176179320 - neb: 3 -595.60897519778268 - neb: 4 -595.63029780329430 - neb: 5 -595.64682393904843 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76267000745702 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.68917176179320 -C -0.163647 1.031519 -0.088289 -F -0.157661 2.723495 0.346155 -H 0.318616 1.054397 0.734177 -H 0.376310 0.813249 -0.984673 -H -1.139538 0.599647 -0.097940 -Cl 0.301439 -1.741103 0.142207 - 6 - energy= -595.60897519778268 -C -0.195367 0.837410 -0.186492 -F 0.032197 2.830352 0.700678 -H 0.206610 1.150131 0.572718 -H 0.331673 0.693540 -1.100308 -H -1.196781 0.484235 -0.217932 -Cl 0.357185 -1.514464 0.282973 - 6 - energy= -595.63029780329430 -C -0.227222 0.650404 -0.284048 -F 0.223187 2.934771 1.056740 -H 0.093164 1.243510 0.408183 -H 0.286252 0.572555 -1.215863 -H -1.253188 0.367773 -0.338525 -Cl 0.413325 -1.287810 0.425151 - 6 - energy= -595.64682393904843 -C -0.260082 0.465317 -0.381633 -F 0.414123 3.040166 1.412717 -H -0.019845 1.332382 0.243257 -H 0.240698 0.451436 -1.331036 -H -1.309431 0.250979 -0.459095 -Cl 0.470054 -1.059075 0.567428 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 5 - nbeads = 5 - nhist = 10 - natoms = 6 - stepsize = 0.100E-01 - trust = 0.100E+00 - kbeads = 0.100E-02 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 5 -595.658310 -595.689172 -595.762670 -595.608975 0.14889 0.03603 0.00059 0.00010 20.2 - ok - - it,converged= 5 F -@neb NEB calculation not converged -@neb Try increasing number of steps or...Try increasing the number of beads. - - Task times cpu: 19.8s wall: 20.1s - - - NWChem Input Module - ------------------- - - - - - NWChem Minimum Energy Pathway Program (NEB) - ------------------------------------------- - - - - - F-CH3-Cl- NEB calculations - - - neb: EXISTING NEB CHAIN? RESTARTING - neb: RESIZING NEB CHAIN - -neb: maximum gradient threshold (gmax) = 0.000450 -neb: rms gradient threshold (grms) = 0.000300 -neb: maximum cartesian step threshold (xmax) = 0.000180 -neb: rms cartesian step threshold (xrms) = 0.000120 - -neb: step size (stepsize) = 0.100000 -neb: fixed trust radius (trust) = 0.100000 -neb: maximum number of steps (maxiter) = 10 -neb: number of images in path (nbeads) = 10 -neb: number of histories (nhist) = 10 -neb: number of atoms = 6 -neb: NEB spring constant in a.u. (kbeads) = 0.100000 -neb: NEB algorithm (algorithm) = 3 (QN Fixed Point - Damped Verlet) -neb: NEB movecs filename = neb-fch3cl.movecs - - - neb: Calculating Initial Path Energy - neb: running bead 1 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24560219 2.29984508 0.02157476 2.000 - 2 -0.65984572 4.95359892 -0.01917036 1.720 - 3 0.81191113 1.82279137 1.69184631 1.300 - 4 0.79757737 1.76427562 -1.63882761 1.300 - 5 -2.04331657 1.35250720 0.04541360 1.300 - 6 0.46153251 -3.72476676 -0.00325575 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 177 ) 177 - 2 ( 24, 361 ) 361 - 3 ( 10, 146 ) 146 - 4 ( 10, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 518 ) 518 - number of -cosmo- surface points = 106 - molecular surface = 91.618 angstrom**2 - molecular volume = 56.566 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 20.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 20.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.757D+04 #integrals = 1.606D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7626473869 6.05D-04 1.77D-04 20.0 - 2 -595.7626473151 5.93D-05 2.44D-05 20.1 - 3 -595.7626473097 3.70D-06 1.29D-06 20.1 - 4 -595.7626471980 1.56D-06 5.41D-07 20.2 - 5 -595.7626472496 1.03D-06 3.40D-07 20.2 - 6 -595.7626471426 8.47D-07 2.87D-07 20.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7626471426 - (electrostatic) solvation energy = 595.7626471426 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.762647142598 - One-electron energy = -999.411623900331 - Two-electron energy = 317.096525202583 - Nuclear repulsion energy = 80.043557269373 - COSMO energy = 6.508894285777 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9712 - 2 -26.1130 - 3 -11.2258 - 4 -10.3602 - 5 -7.8231 - 6 -7.8230 - 7 -7.8230 - 8 -1.5411 - 9 -0.9456 - 10 -0.9307 - 11 -0.6632 - 12 -0.6629 - 13 -0.6261 - 14 -0.5101 - 15 -0.5096 - 16 -0.3611 - 17 -0.3611 - 18 -0.3585 - 19 0.2997 - 20 0.3581 - 21 0.3615 - 22 0.3630 - 23 0.7411 - 24 0.8643 - 25 0.8698 - 26 0.8719 - 27 0.9478 - 28 0.9517 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.456483D-01 - MO Center= 8.0D-02, -5.7D-01, 3.0D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.419449 6 Cl s 30 0.416192 6 Cl s - 6 0.369709 1 C s 26 -0.348050 6 Cl s - 15 -0.180763 2 F s - - Vector 10 Occ=2.000000D+00 E=-9.307418D-01 - MO Center= 2.8D-02, -1.3D-01, 5.0D-03, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.437251 1 C s 34 -0.378574 6 Cl s - 30 -0.366555 6 Cl s 26 0.308744 6 Cl s - 15 -0.215951 2 F s 2 0.160446 1 C s - 1 -0.151301 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.631753D-01 - MO Center= -2.8D-01, 1.9D+00, -6.2D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.361915 2 F px 12 0.336924 2 F px - 3 0.226760 1 C px 7 0.224172 1 C px - 18 -0.203443 2 F pz 14 -0.189199 2 F pz - - Vector 12 Occ=2.000000D+00 E=-6.629237D-01 - MO Center= -2.1D-01, 2.0D+00, 6.1D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.367349 2 F pz 14 0.341597 2 F pz - 5 0.228623 1 C pz 9 0.224213 1 C pz - 16 0.200824 2 F px 12 0.186819 2 F px - - Vector 13 Occ=2.000000D+00 E=-6.261232D-01 - MO Center= -2.7D-01, 2.1D+00, -2.1D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.485381 2 F py 13 0.410869 2 F py - 4 -0.273018 1 C py 15 0.154789 2 F s - - Vector 14 Occ=2.000000D+00 E=-5.100887D-01 - MO Center= -1.5D-01, 1.7D+00, -1.5D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.365144 2 F pz 14 0.307034 2 F pz - 5 -0.251818 1 C pz 16 -0.246243 2 F px - 22 0.240875 4 H s 21 0.227929 4 H s - 12 -0.206836 2 F px 3 0.169256 1 C px - - Vector 15 Occ=2.000000D+00 E=-5.095658D-01 - MO Center= -2.6D-01, 1.7D+00, 1.6D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.360064 2 F px 12 0.302453 2 F px - 3 -0.249188 1 C px 18 0.247658 2 F pz - 20 -0.216102 3 H s 14 0.208136 2 F pz - 19 -0.206792 3 H s 24 0.195043 5 H s - 23 0.188545 5 H s 5 -0.171640 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.611402D-01 - MO Center= 2.4D-01, -2.0D+00, -1.5D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.570790 6 Cl pz 33 0.540788 6 Cl pz - 29 -0.258807 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.611183D-01 - MO Center= 2.4D-01, -2.0D+00, -1.9D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.568153 6 Cl px 31 0.538322 6 Cl px - 27 -0.257625 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.584778D-01 - MO Center= 2.4D-01, -1.9D+00, -1.9D-03, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575070 6 Cl py 32 0.552162 6 Cl py - 28 -0.263512 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.997207D-01 - MO Center= -7.9D-02, 9.7D-01, 5.2D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.907357 1 C s 22 -1.062875 4 H s - 20 -1.036454 3 H s 24 -1.027182 5 H s - 8 -0.882307 1 C py 15 0.258296 2 F s - 4 -0.205019 1 C py - - Vector 20 Occ=0.000000D+00 E= 3.581153D-01 - MO Center= 4.9D-02, 1.2D+00, -9.8D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.273399 1 C s 22 -0.759079 4 H s - 8 0.742363 1 C py 15 -0.653109 2 F s - 17 0.513208 2 F py 20 -0.466085 3 H s - 13 0.249811 2 F py 4 0.243213 1 C py - 30 0.232286 6 Cl s 7 0.222190 1 C px - - Vector 21 Occ=0.000000D+00 E= 3.615136D-01 - MO Center= 3.9D-01, 9.5D-01, 1.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.567012 3 H s 22 -1.423647 4 H s - 9 -1.398107 1 C pz 5 -0.317926 1 C pz - 18 0.168461 2 F pz - - Vector 22 Occ=0.000000D+00 E= 3.629874D-01 - MO Center= -7.4D-01, 7.9D-01, 1.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.795054 5 H s 7 1.373834 1 C px - 22 -0.736918 4 H s 20 -0.723359 3 H s - 6 -0.336231 1 C s 3 0.313965 1 C px - 15 0.160333 2 F s 17 -0.153027 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.410976D-01 - MO Center= 2.2D-01, -1.7D+00, 1.3D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751821 6 Cl s 34 -1.614785 6 Cl s - 26 -0.418454 6 Cl s 6 -0.403514 1 C s - 4 -0.272620 1 C py 8 0.166701 1 C py - 24 0.156967 5 H s - - Vector 24 Occ=0.000000D+00 E= 8.643037D-01 - MO Center= 1.3D-01, -1.1D+00, -7.8D-03, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.025959 6 Cl py 36 -0.919332 6 Cl py - 4 -0.513352 1 C py 8 0.409368 1 C py - 6 -0.358929 1 C s 28 -0.300373 6 Cl py - 34 0.198950 6 Cl s 30 -0.197672 6 Cl s - 19 0.157831 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.698293D-01 - MO Center= 1.9D-01, -1.6D+00, 1.4D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.133764 6 Cl pz 37 -1.049244 6 Cl pz - 9 -0.494062 1 C pz 29 -0.329405 6 Cl pz - 31 0.290324 6 Cl px 35 -0.268296 6 Cl px - 19 0.215735 3 H s 21 -0.188227 4 H s - 5 0.159143 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.718657D-01 - MO Center= 2.3D-01, -1.6D+00, 5.6D-03, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.140283 6 Cl px 35 -1.056709 6 Cl px - 7 -0.482495 1 C px 27 -0.331173 6 Cl px - 33 -0.296332 6 Cl pz 37 0.274675 6 Cl pz - 23 -0.246107 5 H s 24 -0.172858 5 H s - 21 0.154408 4 H s - - Vector 27 Occ=0.000000D+00 E= 9.477780D-01 - MO Center= 1.9D-02, 9.8D-01, 5.3D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.354440 1 C px 3 -0.729417 1 C px - 23 0.520528 5 H s 31 0.384721 6 Cl px - 35 -0.379343 6 Cl px 21 -0.347083 4 H s - 9 -0.242102 1 C pz 19 -0.189504 3 H s - 8 0.183209 1 C py 16 -0.153152 2 F px - - Vector 28 Occ=0.000000D+00 E= 9.517131D-01 - MO Center= -2.2D-01, 9.2D-01, -3.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.368797 1 C pz 5 -0.731093 1 C pz - 19 -0.502489 3 H s 21 0.409327 4 H s - 33 0.397313 6 Cl pz 37 -0.392280 6 Cl pz - 7 0.236063 1 C px 18 -0.154442 2 F pz - - - center of mass - -------------- - x = 0.00317143 y = -0.05165896 z = -0.00173873 - - moments of inertia (a.u.) - ------------------ - 1028.562172362121 128.855768453223 -0.098106439284 - 128.855768453223 27.563380067613 0.534892211585 - -0.098106439284 0.534892211585 1044.912908486322 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.20 1.99 0.38 1.55 1.02 1.26 - 2 F 9 9.45 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.79 0.49 0.30 - 4 H 1 0.79 0.49 0.30 - 5 H 1 0.78 0.49 0.29 - 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.15 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.294824 0.000000 -0.000000 - 1 0 1 0 2.564148 0.000000 -0.000000 - 1 0 0 1 0.024863 0.000000 -0.000000 - - 2 2 0 0 -20.488494 0.000000 13.372170 - 2 1 1 0 2.845679 0.000000 -61.907807 - 2 1 0 1 -0.000788 0.000000 0.030250 - 2 0 2 0 -42.150048 0.000000 496.699604 - 2 0 1 1 0.059476 0.000000 -0.096830 - 2 0 0 2 -20.126181 0.000000 5.556443 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245602 2.299845 0.021575 0.056872 0.054894 -0.009240 - 2 F -0.659846 4.953599 -0.019170 -0.000282 0.000076 0.000193 - 3 H 0.811911 1.822791 1.691846 0.000118 0.000044 -0.000218 - 4 H 0.797577 1.764276 -1.638828 -0.056265 -0.057851 0.009083 - 5 H -2.043317 1.352507 0.045414 0.000092 0.000154 0.000183 - 6 Cl 0.461533 -3.724767 -0.003256 -0.000535 0.002683 -0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.35 | - ---------------------------------------- - | WALL | 0.07 | 0.35 | - ---------------------------------------- - neb: finished bead 1 - neb: final energy -595.76264714259776 - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.27388898 2.14404262 -0.06216631 2.000 - 2 -0.49899732 5.03940445 0.28007831 1.720 - 3 0.71866027 1.89822727 1.55653423 1.300 - 4 0.75915310 1.66318391 -1.73746540 1.300 - 5 -2.09224965 1.25502339 -0.05702777 1.300 - 6 0.50957910 -3.53163021 0.11762790 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 177 ) 177 - 2 ( 25, 374 ) 374 - 3 ( 9, 130 ) 130 - 4 ( 10, 141 ) 141 - 5 ( 14, 133 ) 133 - 6 ( 28, 509 ) 509 - number of -cosmo- surface points = 104 - molecular surface = 91.033 angstrom**2 - molecular volume = 56.233 angstrom**3 - G(cav/disp) = 1.315 kcal/mol ...... end of -cosmo- initialization ...... @@ -10516,295 +8478,272 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.813D+04 #integrals = 1.666D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7256051018 4.74D-01 1.31D-01 20.9 - 2 -595.7444052664 1.36D-01 4.14D-02 21.0 - 3 -595.7454626354 3.68D-03 1.69D-03 21.0 - 4 -595.7454642827 1.70D-04 6.10D-05 21.1 - 5 -595.7454643551 2.31D-05 8.58D-06 21.2 - 6 -595.7454642822 2.25D-06 8.25D-07 21.2 - 7 -595.7454642949 1.67D-07 5.59D-08 21.3 + 1 -595.6898815097 3.57D-03 8.39D-04 21.3 + 2 -595.6898826568 9.54D-05 4.57D-05 21.4 + 3 -595.6898826583 1.48D-05 7.15D-06 21.7 + 4 -595.6898826582 2.45D-06 1.16D-06 21.8 + 5 -595.6898826598 4.32D-07 1.93D-07 21.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7454642949 - (electrostatic) solvation energy = 595.7454642949 (******** kcal/mol) + sol phase energy = -595.6898826598 + (electrostatic) solvation energy = 595.6898826598 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.745464294916 - One-electron energy = -999.650039369960 - Two-electron energy = 317.373525107645 - Nuclear repulsion energy = 80.034554597888 - COSMO energy = 6.496495369512 + Total SCF energy = -595.689882659786 + One-electron energy = -999.888194710575 + Two-electron energy = 317.623713661438 + Nuclear repulsion energy = 79.997083225087 + COSMO energy = 6.577515164265 - Time for solution = 0.5s + Time for solution = 0.7s Final eigenvalues ----------------- 1 - 1 -103.9738 - 2 -26.0815 - 3 -11.2220 - 4 -10.3627 - 5 -7.8256 - 6 -7.8256 - 7 -7.8256 - 8 -1.4854 - 9 -0.9523 - 10 -0.9316 - 11 -0.6474 - 12 -0.6292 - 13 -0.5727 - 14 -0.5142 - 15 -0.5140 - 16 -0.3638 - 17 -0.3636 - 18 -0.3604 - 19 0.2832 - 20 0.3180 - 21 0.3640 - 22 0.3778 - 23 0.7362 - 24 0.8622 - 25 0.8674 - 26 0.8721 - 27 0.9364 - 28 0.9517 + 1 -103.9808 + 2 -26.0353 + 3 -11.2319 + 4 -10.3697 + 5 -7.8326 + 6 -7.8324 + 7 -7.8324 + 8 -1.4243 + 9 -0.9687 + 10 -0.9369 + 11 -0.6551 + 12 -0.6092 + 13 -0.5140 + 14 -0.5053 + 15 -0.4877 + 16 -0.3701 + 17 -0.3698 + 18 -0.3642 + 19 0.2025 + 20 0.3112 + 21 0.3574 + 22 0.3858 + 23 0.7350 + 24 0.8461 + 25 0.8570 + 26 0.8955 + 27 0.9262 + 28 0.9432 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.485388D+00 - MO Center= -2.5D-01, 2.6D+00, 1.4D-01, r^2= 4.2D-01 + Vector 8 Occ=2.000000D+00 E=-1.424273D+00 + MO Center= -1.6D-01, 2.7D+00, 3.3D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.782454 2 F s 10 -0.246825 2 F s - 11 0.235682 2 F s + 15 0.795854 2 F s 10 -0.249625 2 F s + 11 0.237949 2 F s - Vector 9 Occ=2.000000D+00 E=-9.523443D-01 - MO Center= 7.7D-02, -4.0D-01, 3.5D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-9.687478D-01 + MO Center= 4.4D-02, -8.1D-02, 4.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.399083 1 C s 30 0.395771 6 Cl s - 34 0.395454 6 Cl s 26 -0.330219 6 Cl s - 15 -0.165682 2 F s + 6 0.444289 1 C s 30 0.349618 6 Cl s + 34 0.340223 6 Cl s 26 -0.289698 6 Cl s + 2 0.173208 1 C s 1 -0.159251 1 C s - Vector 10 Occ=2.000000D+00 E=-9.316097D-01 - MO Center= 7.0D-02, -3.2D-01, 3.8D-02, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.369024D-01 + MO Center= 1.4D-01, -6.3D-01, 8.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.427730 1 C s 34 -0.404079 6 Cl s - 30 -0.388182 6 Cl s 26 0.327711 6 Cl s - 15 -0.178932 2 F s 2 0.156718 1 C s + 34 0.451720 6 Cl s 30 0.430462 6 Cl s + 6 -0.382841 1 C s 26 -0.364127 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.473940D-01 - MO Center= -1.6D-01, 1.6D+00, 7.5D-02, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.550605D-01 + MO Center= -1.3D-01, 1.2D+00, 2.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.274526 1 C pz 18 0.264477 2 F pz - 14 0.244570 2 F pz 9 0.225205 1 C pz - 19 0.187043 3 H s 16 0.174045 2 F px - 12 0.160259 2 F px 3 0.155344 1 C px + 5 0.327009 1 C pz 19 0.234948 3 H s + 9 0.226883 1 C pz 3 0.185518 1 C px - Vector 12 Occ=2.000000D+00 E=-6.291722D-01 - MO Center= -2.4D-01, 1.7D+00, -5.1D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-6.092096D-01 + MO Center= -2.3D-01, 1.2D+00, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.310433 2 F px 12 0.286025 2 F px - 3 0.254951 1 C px 7 0.243756 1 C px - 18 -0.185382 2 F pz 14 -0.170763 2 F pz - 21 0.157317 4 H s 23 -0.155418 5 H s - 5 -0.152003 1 C pz + 3 0.315972 1 C px 7 0.264169 1 C px + 21 0.207937 4 H s 23 -0.204400 5 H s + 5 -0.189808 1 C pz 16 0.176883 2 F px + 12 0.162739 2 F px 9 -0.158491 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.727126D-01 - MO Center= -2.2D-01, 2.2D+00, 1.1D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.140005D-01 + MO Center= -1.5D-01, 2.5D+00, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.464278 2 F py 13 0.389714 2 F py - 4 -0.240140 1 C py 18 0.201775 2 F pz - 8 -0.175417 1 C py 14 0.174302 2 F pz + 18 0.479555 2 F pz 14 0.409906 2 F pz + 16 0.258076 2 F px 12 0.221034 2 F px + 17 0.160827 2 F py 8 -0.153107 1 C py - Vector 14 Occ=2.000000D+00 E=-5.141715D-01 - MO Center= -3.0D-01, 1.9D+00, 9.6D-02, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-5.053441D-01 + MO Center= -1.8D-01, 2.4D+00, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.492331 2 F px 12 0.419346 2 F px - 3 -0.266624 1 C px 24 0.201494 5 H s - 23 0.187787 5 H s + 16 0.496797 2 F px 12 0.424727 2 F px + 18 -0.289884 2 F pz 14 -0.247799 2 F pz - Vector 15 Occ=2.000000D+00 E=-5.139712D-01 - MO Center= -1.1D-01, 2.0D+00, 4.6D-02, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.876904D-01 + MO Center= -1.1D-01, 2.1D+00, 2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.474072 2 F pz 14 0.404414 2 F pz - 5 -0.262897 1 C pz 22 0.187074 4 H s - 21 0.173234 4 H s 19 -0.160513 3 H s - 17 -0.157172 2 F py + 17 0.468883 2 F py 13 0.392044 2 F py + 18 -0.172525 2 F pz 8 -0.165969 1 C py + 16 -0.166329 2 F px 5 0.160315 1 C pz + 19 0.151285 3 H s - Vector 16 Occ=2.000000D+00 E=-3.638278D-01 - MO Center= 2.7D-01, -1.9D+00, 6.2D-02, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.700525D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580590 6 Cl pz 33 0.550179 6 Cl pz - 29 -0.263288 6 Cl pz + 37 0.580720 6 Cl pz 33 0.552771 6 Cl pz + 29 -0.264267 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.636106D-01 - MO Center= 2.7D-01, -1.9D+00, 6.2D-02, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.698261D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.577720 6 Cl px 31 0.547916 6 Cl px - 27 -0.262158 6 Cl px + 35 0.577418 6 Cl px 31 0.549946 6 Cl px + 27 -0.262876 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.604284D-01 - MO Center= 2.6D-01, -1.8D+00, 6.3D-02, r^2= 1.5D+00 + Vector 18 Occ=2.000000D+00 E=-3.642006D-01 + MO Center= 2.8D-01, -1.5D+00, 1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575043 6 Cl py 32 0.550902 6 Cl py - 28 -0.262973 6 Cl py + 36 0.570758 6 Cl py 32 0.541251 6 Cl py + 28 -0.258683 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.832376D-01 - MO Center= -1.3D-01, 1.4D+00, 4.6D-02, r^2= 1.9D+00 + Vector 19 Occ=0.000000D+00 E= 2.024799D-01 + MO Center= -1.9D-01, 1.4D+00, -4.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.918038 1 C py 20 0.776172 3 H s - 6 -0.614909 1 C s 15 -0.465302 2 F s - 17 0.428298 2 F py 4 0.352764 1 C py - 24 0.304297 5 H s 22 0.287688 4 H s - 7 -0.265507 1 C px 9 -0.239687 1 C pz + 8 0.682857 1 C py 17 0.405091 2 F py + 4 0.401760 1 C py 15 -0.320022 2 F s + 13 0.255880 2 F py 20 0.234355 3 H s + 7 -0.201780 1 C px 9 -0.192068 1 C pz + 18 0.150306 2 F pz - Vector 20 Occ=0.000000D+00 E= 3.180333D-01 - MO Center= -2.5D-01, 7.9D-01, -3.4D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.112302D-01 + MO Center= -2.8D-01, 7.1D-01, -4.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.200172 1 C s 22 -1.252016 4 H s - 24 -1.207608 5 H s 20 -0.610663 3 H s - 9 -0.303604 1 C pz 17 0.219069 2 F py - 8 -0.192007 1 C py 30 0.177999 6 Cl s - 1 -0.173748 1 C s 15 -0.169893 2 F s + 6 2.259365 1 C s 22 -1.299408 4 H s + 24 -1.281237 5 H s 20 -0.728657 3 H s + 8 -0.447675 1 C py 9 -0.274678 1 C pz + 1 -0.155696 1 C s - Vector 21 Occ=0.000000D+00 E= 3.640163D-01 - MO Center= -3.6D-01, 7.7D-01, -4.4D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.574009D-01 + MO Center= -3.8D-01, 7.1D-01, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.530796 5 H s 22 1.494625 4 H s - 7 -1.206713 1 C px 9 0.703206 1 C pz - 3 -0.271452 1 C px 8 -0.169358 1 C py - 5 0.158127 1 C pz + 24 -1.522312 5 H s 22 1.511818 4 H s + 7 -1.197739 1 C px 9 0.713572 1 C pz + 3 -0.267804 1 C px 8 -0.165964 1 C py + 5 0.158981 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.777882D-01 - MO Center= 2.8D-01, 9.7D-01, 6.5D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.857508D-01 + MO Center= 2.9D-01, 1.0D+00, 6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.078875 3 H s 9 -1.265850 1 C pz - 7 -0.696388 1 C px 24 -0.672532 5 H s - 22 -0.668674 4 H s 6 -0.659069 1 C s - 8 -0.364431 1 C py 5 -0.239160 1 C pz - 15 0.211978 2 F s 17 -0.191601 2 F py + 20 2.452022 3 H s 9 -1.392982 1 C pz + 6 -0.929365 1 C s 7 -0.790483 1 C px + 24 -0.665234 5 H s 22 -0.627520 4 H s + 8 -0.338693 1 C py 5 -0.215274 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.361561D-01 - MO Center= 2.5D-01, -1.7D+00, 5.6D-02, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 7.349987D-01 + MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.740542 6 Cl s 34 -1.597051 6 Cl s - 26 -0.417550 6 Cl s 6 -0.378225 1 C s - 4 -0.281484 1 C py 8 0.203842 1 C py - 20 0.157758 3 H s + 30 1.752750 6 Cl s 34 -1.604818 6 Cl s + 26 -0.420918 6 Cl s 6 -0.369879 1 C s + 4 -0.227641 1 C py 36 0.190316 6 Cl py + 32 -0.188551 6 Cl py 20 0.158453 3 H s - Vector 24 Occ=0.000000D+00 E= 8.621741D-01 - MO Center= 1.4D-01, -1.2D+00, -1.1D-03, r^2= 3.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.461352D-01 + MO Center= 6.8D-02, -7.6D-01, -3.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.035304 6 Cl pz 37 -0.952245 6 Cl pz - 9 -0.702369 1 C pz 31 0.358552 6 Cl px - 35 -0.330094 6 Cl px 19 0.304518 3 H s - 29 -0.301304 6 Cl pz 7 -0.289857 1 C px - 20 0.266379 3 H s 5 0.246671 1 C pz + 9 0.945703 1 C pz 33 -0.901702 6 Cl pz + 37 0.816010 6 Cl pz 7 0.448263 1 C px + 20 -0.408807 3 H s 19 -0.373437 3 H s + 31 -0.355011 6 Cl px 5 -0.339778 1 C pz + 35 0.321823 6 Cl px 29 0.263450 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.674092D-01 - MO Center= 2.2D-01, -1.4D+00, 6.7D-02, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.569670D-01 + MO Center= 2.3D-01, -1.1D+00, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.031713 6 Cl px 35 -0.954255 6 Cl px - 7 -0.543620 1 C px 33 -0.421449 6 Cl pz - 37 0.389206 6 Cl pz 32 0.301951 6 Cl py - 27 -0.299808 6 Cl px 36 -0.272512 6 Cl py - 21 0.224827 4 H s 23 -0.222502 5 H s + 31 0.994396 6 Cl px 35 -0.910760 6 Cl px + 7 -0.636547 1 C px 33 -0.458491 6 Cl pz + 37 0.420022 6 Cl pz 27 -0.289616 6 Cl px + 23 -0.279368 5 H s 21 0.252331 4 H s + 3 0.244621 1 C px 9 0.232131 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.721177D-01 - MO Center= 1.9D-01, -1.2D+00, 4.4D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 8.955083D-01 + MO Center= 2.2D-01, -1.2D+00, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.005349 6 Cl py 36 -0.890649 6 Cl py - 4 -0.465440 1 C py 8 0.407017 1 C py - 31 -0.351987 6 Cl px 35 0.320847 6 Cl px - 6 -0.313218 1 C s 28 -0.294737 6 Cl py - 23 0.193870 5 H s 34 0.181459 6 Cl s + 32 1.039127 6 Cl py 36 -0.938006 6 Cl py + 6 -0.352625 1 C s 4 -0.346150 1 C py + 31 -0.315874 6 Cl px 28 -0.302735 6 Cl py + 33 -0.291743 6 Cl pz 35 0.292953 6 Cl px + 37 0.274619 6 Cl pz 8 0.195966 1 C py - Vector 27 Occ=0.000000D+00 E= 9.363921D-01 - MO Center= -1.3D-01, 5.5D-01, -1.5D-01, r^2= 3.5D+00 + Vector 27 Occ=0.000000D+00 E= 9.261536D-01 + MO Center= -5.9D-02, 2.6D-02, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.153067 1 C pz 7 0.721887 1 C px - 5 -0.580241 1 C pz 19 -0.483157 3 H s - 33 0.484834 6 Cl pz 37 -0.478115 6 Cl pz - 3 -0.377243 1 C px 31 0.285099 6 Cl px - 35 -0.281552 6 Cl px 23 0.267945 5 H s + 9 1.089082 1 C pz 7 0.691236 1 C px + 33 0.581650 6 Cl pz 37 -0.579622 6 Cl pz + 5 -0.512923 1 C pz 19 -0.385718 3 H s + 32 0.372672 6 Cl py 36 -0.365532 6 Cl py + 3 -0.342466 1 C px 31 0.322487 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.516629D-01 - MO Center= -5.3D-02, 8.1D-01, 8.6D-02, r^2= 3.0D+00 + Vector 28 Occ=0.000000D+00 E= 9.432303D-01 + MO Center= -4.1D-02, 5.4D-01, 5.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.118434 1 C px 9 -0.718194 1 C pz - 3 -0.605871 1 C px 21 -0.471169 4 H s - 23 0.448523 5 H s 5 0.386532 1 C pz - 31 0.378309 6 Cl px 35 -0.379521 6 Cl px - 33 -0.252200 6 Cl pz 37 0.252455 6 Cl pz + 7 1.048526 1 C px 9 -0.689424 1 C pz + 3 -0.579107 1 C px 35 -0.483966 6 Cl px + 31 0.473945 6 Cl px 21 -0.449599 4 H s + 23 0.421191 5 H s 5 0.376094 1 C pz + 37 0.324230 6 Cl pz 33 -0.318817 6 Cl pz center of mass -------------- - x = 0.06425983 y = 0.04096506 z = 0.12245900 + x = 0.14064268 y = 0.15672758 z = 0.27772062 moments of inertia (a.u.) ------------------ - 988.148929725701 117.933217970816 0.979409033466 - 117.933217970816 26.412725224178 -10.335940412834 - 0.979409033466 -10.335940412834 1001.614919816888 + 944.522275817544 103.573587434379 0.513533405632 + 103.573587434379 29.498047668557 -25.827827443309 + 0.513533405632 -25.827827443309 951.754640009928 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.39 1.53 1.05 1.29 - 2 F 9 9.47 1.98 0.44 2.44 1.55 3.05 - 3 H 1 0.75 0.52 0.23 - 4 H 1 0.77 0.49 0.29 - 5 H 1 0.77 0.49 0.28 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 6.31 1.99 0.41 1.50 1.08 1.34 + 2 F 9 9.50 1.98 0.44 2.43 1.55 3.09 + 3 H 1 0.72 0.55 0.17 + 4 H 1 0.75 0.48 0.27 + 5 H 1 0.75 0.48 0.27 + 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.12 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -10813,19 +8752,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.386841 0.000000 1.914099 - 1 0 1 0 2.122087 0.000000 2.997617 - 1 0 0 1 -0.258850 0.000000 3.909422 + 1 1 0 0 -0.545565 0.000000 4.307423 + 1 0 1 0 1.447188 0.000000 6.744043 + 1 0 0 1 -0.685352 0.000000 8.796660 - 2 2 0 0 -20.338765 0.000000 12.575775 - 2 1 1 0 2.828639 0.000000 -56.748216 - 2 1 0 1 0.013353 0.000000 -0.217739 - 2 0 2 0 -42.308006 0.000000 476.117421 - 2 0 1 1 -0.119145 0.000000 4.834378 - 2 0 0 2 -19.994071 0.000000 6.409237 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.144732 0.000000 12.394451 + 2 1 1 0 2.613481 0.000000 -49.426506 + 2 1 0 1 -0.042100 0.000000 1.069321 + 2 0 2 0 -42.993316 0.000000 452.852820 + 2 0 1 1 -0.730948 0.000000 13.011655 + 2 0 0 2 -20.027528 0.000000 10.667894 NWChem Gradients Module ----------------------- @@ -10842,42 +8778,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.273889 2.144043 -0.062166 0.017745 -0.064587 0.015549 - 2 F -0.498997 5.039404 0.280078 0.008200 0.045902 0.024968 - 3 H 0.718660 1.898227 1.556534 -0.028467 0.030153 -0.040527 - 4 H 0.759153 1.663184 -1.737465 -0.001164 -0.009051 0.001430 - 5 H -2.092250 1.255023 -0.057028 0.004300 -0.007714 -0.001567 - 6 Cl 0.509579 -3.531630 0.117628 -0.000614 0.005297 0.000147 + 1 C -0.309326 1.949369 -0.166876 0.045102 -0.065441 0.062304 + 2 F -0.297855 5.146685 0.654172 0.016699 0.049967 0.041737 + 3 H 0.602047 1.992464 1.387345 -0.064880 0.037870 -0.101821 + 4 H 0.711092 1.536824 -1.860771 -0.003248 -0.016629 0.001855 + 5 H -2.153366 1.133192 -0.185044 0.007435 -0.014752 -0.004361 + 6 Cl 0.569665 -3.290283 0.268755 -0.001108 0.008986 0.000285 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.74546429491602 + neb: final energy -595.68988265978555 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36907725 1.58273682 -0.35258712 2.000 + 2 0.06082136 5.34865744 1.32417796 1.720 + 3 0.39035600 2.17330684 1.08215408 1.300 + 4 0.62674211 1.31062499 -2.07933642 1.300 + 5 -2.26157905 0.91498384 -0.41154879 1.300 + 6 0.67499334 -2.86205849 0.53472124 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.734 angstrom**2 + molecular volume = 67.437 angstrom**3 + G(cav/disp) = 1.404 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -10886,31 +8848,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.30217577 1.98824017 -0.14590739 2.000 - 2 -0.33814892 5.12520997 0.57932698 1.720 - 3 0.62540941 1.97366317 1.42122215 1.300 - 4 0.72072884 1.56209221 -1.83610319 1.300 - 5 -2.14118273 1.15753958 -0.15946914 1.300 - 6 0.55762568 -3.33849366 0.23851154 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 176 ) 176 - 2 ( 24, 388 ) 388 - 3 ( 8, 110 ) 110 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.543 angstrom**2 - molecular volume = 55.951 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -10946,7 +8883,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 22.2s + Forming initial guess at 22.1s Loading old vectors from job with title : @@ -10967,295 +8904,278 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.889D+04 #integrals = 1.687D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.5967401092 9.00D-01 3.10D-01 21.9 - 2 -595.6947885298 4.03D-01 1.62D-01 22.0 - 3 -595.7004755843 1.37D-01 5.82D-02 22.0 - 4 -595.7017783185 5.41D-03 2.17D-03 22.1 - 5 -595.7017840126 3.16D-04 1.53D-04 22.2 - 6 -595.7017847497 4.90D-05 2.17D-05 22.3 - 7 -595.7017846817 4.25D-06 1.66D-06 22.3 - 8 -595.7017848301 7.18D-07 2.93D-07 22.4 + 1 -595.6094487200 3.96D-03 9.73D-04 22.2 + 2 -595.6094502345 1.77D-04 1.35D-04 22.4 + 3 -595.6094502475 3.16D-05 2.38D-05 22.6 + 4 -595.6094502503 5.80D-06 4.25D-06 22.8 + 5 -595.6094502422 1.06D-06 7.70D-07 23.0 + 6 -595.6094502535 2.10D-07 1.55D-07 23.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7017848301 - (electrostatic) solvation energy = 595.7017848301 (******** kcal/mol) + sol phase energy = -595.6094502535 + (electrostatic) solvation energy = 595.6094502535 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.701784830078 - One-electron energy = -999.773279413261 - Two-electron energy = 317.568915840220 - Nuclear repulsion energy = 79.995034738490 - COSMO energy = 6.507544004472 + Total SCF energy = -595.609450253512 + One-electron energy = -1000.710286108560 + Two-electron energy = 318.294821788959 + Nuclear repulsion energy = 80.299706542626 + COSMO energy = 6.506307523463 - Time for solution = 0.6s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -103.9766 - 2 -26.0455 - 3 -11.2287 - 4 -10.3655 - 5 -7.8283 - 6 -7.8282 - 7 -7.8282 - 8 -1.4358 - 9 -0.9635 - 10 -0.9340 - 11 -0.6514 - 12 -0.6104 - 13 -0.5237 - 14 -0.5093 - 15 -0.4958 - 16 -0.3661 - 17 -0.3657 - 18 -0.3611 - 19 0.2195 - 20 0.3125 - 21 0.3595 - 22 0.3843 - 23 0.7371 - 24 0.8514 - 25 0.8616 - 26 0.8926 - 27 0.9282 - 28 0.9459 + 1 -104.0116 + 2 -25.8863 + 3 -11.2506 + 4 -10.4008 + 5 -7.8639 + 6 -7.8629 + 7 -7.8629 + 8 -1.3003 + 9 -1.0087 + 10 -0.9465 + 11 -0.6784 + 12 -0.6217 + 13 -0.4212 + 14 -0.4054 + 15 -0.4012 + 16 -0.3916 + 17 -0.3913 + 18 -0.3551 + 19 0.1075 + 20 0.3029 + 21 0.3442 + 22 0.4378 + 23 0.7348 + 24 0.8185 + 25 0.8333 + 26 0.9156 + 27 0.9287 + 28 0.9308 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.435804D+00 - MO Center= -1.8D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 + Vector 8 Occ=2.000000D+00 E=-1.300321D+00 + MO Center= 3.1D-02, 2.8D+00, 6.9D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.793226 2 F s 10 -0.249163 2 F s - 11 0.237768 2 F s + 15 0.816686 2 F s 10 -0.251630 2 F s + 11 0.232136 2 F s - Vector 9 Occ=2.000000D+00 E=-9.635471D-01 - MO Center= 3.5D-02, -2.9D-02, 3.7D-02, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-1.008727D+00 + MO Center= 7.9D-02, -2.9D-01, 5.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.451679 1 C s 30 0.341711 6 Cl s - 34 0.333581 6 Cl s 26 -0.283346 6 Cl s - 2 0.174213 1 C s 1 -0.161038 1 C s - 15 -0.155711 2 F s + 6 0.424279 1 C s 30 0.392091 6 Cl s + 34 0.356146 6 Cl s 26 -0.319397 6 Cl s + 2 0.166182 1 C s 1 -0.151425 1 C s - Vector 10 Occ=2.000000D+00 E=-9.340105D-01 - MO Center= 1.4D-01, -6.9D-01, 7.9D-02, r^2= 3.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.464532D-01 + MO Center= 1.1D-01, -3.6D-01, 8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.456634 6 Cl s 30 0.436656 6 Cl s - 6 -0.374424 1 C s 26 -0.369051 6 Cl s + 6 0.432035 1 C s 34 -0.429933 6 Cl s + 30 -0.402575 6 Cl s 26 0.340339 6 Cl s + 2 0.174583 1 C s 1 -0.153979 1 C s - Vector 11 Occ=2.000000D+00 E=-6.513774D-01 - MO Center= -1.3D-01, 1.3D+00, 3.9D-02, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.784068D-01 + MO Center= -1.6D-01, 9.2D-01, -8.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.319320 1 C pz 19 0.227945 3 H s - 9 0.226407 1 C pz 3 0.180944 1 C px + 5 0.354998 1 C pz 19 0.258332 3 H s + 9 0.246945 1 C pz 3 0.194519 1 C px - Vector 12 Occ=2.000000D+00 E=-6.103676D-01 - MO Center= -2.3D-01, 1.3D+00, -1.5D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-6.217048D-01 + MO Center= -2.8D-01, 7.2D-01, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.304872 1 C px 7 0.262836 1 C px - 16 0.208214 2 F px 21 0.198836 4 H s - 23 -0.195593 5 H s 12 0.191255 2 F px - 5 -0.182593 1 C pz 9 -0.157329 1 C pz + 3 0.351817 1 C px 7 0.257478 1 C px + 21 0.233837 4 H s 23 -0.228830 5 H s + 5 -0.211111 1 C pz 22 0.165037 4 H s + 24 -0.162086 5 H s 9 -0.155362 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.236977D-01 - MO Center= -1.7D-01, 2.4D+00, 2.5D-01, r^2= 1.2D+00 + Vector 13 Occ=2.000000D+00 E=-4.212408D-01 + MO Center= 1.8D-01, 9.1D-02, 3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.441115 2 F pz 14 0.377643 2 F pz - 17 0.249844 2 F py 16 0.219264 2 F px - 13 0.209164 2 F py 12 0.188392 2 F px - 8 -0.167974 1 C py 4 -0.163971 1 C py + 32 0.408007 6 Cl py 36 0.386834 6 Cl py + 17 0.236419 2 F py 18 0.202832 2 F pz + 8 -0.195849 1 C py 13 0.195099 2 F py + 28 -0.194121 6 Cl py 14 0.166240 2 F pz - Vector 14 Occ=2.000000D+00 E=-5.092993D-01 - MO Center= -2.0D-01, 2.3D+00, 1.7D-01, r^2= 1.3D+00 + Vector 14 Occ=2.000000D+00 E=-4.053674D-01 + MO Center= 3.6D-02, 2.7D+00, 6.8D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.484848 2 F px 12 0.414851 2 F px - 18 -0.278789 2 F pz 14 -0.238482 2 F pz - 3 -0.165848 1 C px 22 -0.151234 4 H s - 24 0.150701 5 H s + 16 0.542137 2 F px 12 0.440975 2 F px + 18 -0.309069 2 F pz 14 -0.251493 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.958246D-01 - MO Center= -1.2D-01, 2.2D+00, 2.7D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-4.012165D-01 + MO Center= 6.4D-02, 2.4D+00, 6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.424363 2 F py 13 0.354855 2 F py - 18 -0.250906 2 F pz 14 -0.216017 2 F pz - 16 -0.204650 2 F px 5 0.174440 1 C pz - 12 -0.174763 2 F px 19 0.164941 3 H s + 18 0.416104 2 F pz 14 0.339005 2 F pz + 17 -0.310400 2 F py 16 0.278211 2 F px + 13 -0.258843 2 F py 20 0.247099 3 H s + 12 0.227520 2 F px 6 -0.221713 1 C s - Vector 16 Occ=2.000000D+00 E=-3.660664D-01 - MO Center= 2.9D-01, -1.8D+00, 1.3D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.915770D-01 + MO Center= 3.3D-01, -1.2D+00, 3.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.539273 6 Cl pz 33 0.512532 6 Cl pz - 29 -0.245114 6 Cl pz 35 0.217189 6 Cl px - 31 0.206430 6 Cl px + 37 0.524717 6 Cl pz 33 0.519900 6 Cl pz + 29 -0.246356 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.657384D-01 - MO Center= 2.9D-01, -1.8D+00, 1.3D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.913282D-01 + MO Center= 3.4D-01, -1.4D+00, 2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.536244 6 Cl px 31 0.510126 6 Cl px - 27 -0.243905 6 Cl px 37 -0.216602 6 Cl pz - 33 -0.206028 6 Cl pz + 35 0.534421 6 Cl px 31 0.530568 6 Cl px + 27 -0.251282 6 Cl px 37 -0.163376 6 Cl pz + 33 -0.162442 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.610690D-01 - MO Center= 2.8D-01, -1.6D+00, 1.3D-01, r^2= 1.9D+00 + Vector 18 Occ=2.000000D+00 E=-3.550612D-01 + MO Center= 1.5D-01, 1.2D+00, 5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.573236 6 Cl py 32 0.545079 6 Cl py - 28 -0.260442 6 Cl py + 17 0.442107 2 F py 36 -0.372732 6 Cl py + 13 0.355540 2 F py 32 -0.330793 6 Cl py + 18 0.231985 2 F pz 14 0.183149 2 F pz + 28 0.158613 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.195346D-01 - MO Center= -1.8D-01, 1.4D+00, -4.0D-02, r^2= 1.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.075361D-01 + MO Center= -1.5D-01, 8.1D-01, -1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.706080 1 C py 17 0.422675 2 F py - 4 0.395373 1 C py 15 -0.351933 2 F s - 20 0.297527 3 H s 13 0.261621 2 F py - 7 -0.215256 1 C px 9 -0.207806 1 C pz + 8 0.680683 1 C py 4 0.422156 1 C py + 36 0.297156 6 Cl py 32 0.194404 6 Cl py + 17 0.182886 2 F py 7 -0.178410 1 C px + 9 -0.151863 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.124700D-01 - MO Center= -2.6D-01, 7.2D-01, -3.7D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.029359D-01 + MO Center= -4.2D-01, 5.6D-01, -6.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.272548 1 C s 22 -1.294567 4 H s - 24 -1.268168 5 H s 20 -0.764438 3 H s - 8 -0.445917 1 C py 9 -0.255050 1 C pz - 1 -0.157949 1 C s + 6 2.097668 1 C s 22 -1.385108 4 H s + 24 -1.364801 5 H s 9 -0.530285 1 C pz + 8 -0.341847 1 C py 20 -0.283344 3 H s + 7 -0.246272 1 C px - Vector 21 Occ=0.000000D+00 E= 3.595159D-01 - MO Center= -3.7D-01, 7.2D-01, -5.0D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.442187D-01 + MO Center= -4.4D-01, 5.9D-01, -6.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.524211 5 H s 22 1.509459 4 H s - 7 -1.197493 1 C px 9 0.715903 1 C pz - 3 -0.267791 1 C px 8 -0.166970 1 C py - 5 0.159204 1 C pz + 24 -1.534967 5 H s 22 1.513983 4 H s + 7 -1.211688 1 C px 9 0.705053 1 C pz + 3 -0.264465 1 C px 8 -0.165079 1 C py + 5 0.153843 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.842737D-01 - MO Center= 2.9D-01, 9.9D-01, 6.8D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 4.377762D-01 + MO Center= 2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.381821 3 H s 9 -1.373852 1 C pz - 6 -0.863335 1 C s 7 -0.780928 1 C px - 24 -0.680164 5 H s 22 -0.640480 4 H s - 8 -0.337801 1 C py 5 -0.219897 1 C pz + 20 2.913870 3 H s 6 -1.492062 1 C s + 9 -1.445770 1 C pz 7 -0.777149 1 C px + 8 -0.595618 1 C py 24 -0.504462 5 H s + 22 -0.468280 4 H s 15 -0.234253 2 F s + 17 0.194213 2 F py 5 -0.174724 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.370896D-01 - MO Center= 2.9D-01, -1.7D+00, 1.3D-01, r^2= 2.5D+00 + Vector 23 Occ=0.000000D+00 E= 7.347912D-01 + MO Center= 4.3D-01, -1.7D+00, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.749898 6 Cl s 34 -1.601923 6 Cl s - 26 -0.420408 6 Cl s 6 -0.367817 1 C s - 4 -0.240569 1 C py 36 0.180278 6 Cl py - 32 -0.177458 6 Cl py 8 0.162909 1 C py - 20 0.155328 3 H s + 30 1.737403 6 Cl s 34 -1.609774 6 Cl s + 26 -0.411874 6 Cl s 6 -0.334646 1 C s + 32 -0.321626 6 Cl py 36 0.292604 6 Cl py + 20 0.177257 3 H s - Vector 24 Occ=0.000000D+00 E= 8.514212D-01 - MO Center= 7.5D-02, -8.0D-01, -3.0D-02, r^2= 3.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.184872D-01 + MO Center= 9.2D-02, -6.4D-01, 3.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.918504 1 C pz 33 -0.912664 6 Cl pz - 37 0.828456 6 Cl pz 7 0.438027 1 C px - 20 -0.387304 3 H s 19 -0.367891 3 H s - 31 -0.368705 6 Cl px 35 0.335229 6 Cl px - 5 -0.332087 1 C pz 29 0.266477 6 Cl pz + 9 0.945437 1 C pz 33 -0.823865 6 Cl pz + 37 0.717769 6 Cl pz 20 -0.441128 3 H s + 7 0.435434 1 C px 19 -0.395278 3 H s + 8 0.384257 1 C py 32 -0.380756 6 Cl py + 5 -0.347523 1 C pz 36 0.338964 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.616479D-01 - MO Center= 2.3D-01, -1.2D+00, 1.1D-01, r^2= 3.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.332855D-01 + MO Center= 2.5D-01, -8.4D-01, 1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.997876 6 Cl px 35 -0.915676 6 Cl px - 7 -0.625743 1 C px 33 -0.463652 6 Cl pz - 37 0.425406 6 Cl pz 27 -0.290514 6 Cl px - 23 -0.275675 5 H s 21 0.250998 4 H s - 3 0.237043 1 C px 9 0.236021 1 C pz + 31 0.936547 6 Cl px 35 -0.839207 6 Cl px + 7 -0.667325 1 C px 33 -0.459391 6 Cl pz + 37 0.413408 6 Cl pz 3 0.298920 1 C px + 23 -0.293569 5 H s 9 0.283801 1 C pz + 21 0.278918 4 H s 27 -0.273460 6 Cl px - Vector 26 Occ=0.000000D+00 E= 8.926032D-01 - MO Center= 2.1D-01, -1.2D+00, 9.4D-02, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 9.156435D-01 + MO Center= 1.8D-01, -7.2D-01, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.049920 6 Cl py 36 -0.941294 6 Cl py - 4 -0.378236 1 C py 6 -0.345383 1 C s - 28 -0.306459 6 Cl py 31 -0.289885 6 Cl px - 35 0.266306 6 Cl px 8 0.256449 1 C py - 33 -0.234730 6 Cl pz 37 0.218824 6 Cl pz + 37 -0.691287 6 Cl pz 9 0.671414 1 C pz + 33 0.663299 6 Cl pz 36 0.646796 6 Cl py + 32 -0.628671 6 Cl py 35 -0.519495 6 Cl px + 31 0.498653 6 Cl px 8 0.493799 1 C py + 19 -0.405839 3 H s 7 0.389307 1 C px - Vector 27 Occ=0.000000D+00 E= 9.281536D-01 - MO Center= -6.8D-02, 8.8D-02, -1.4D-01, r^2= 3.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.287291D-01 + MO Center= 3.1D-04, 2.3D-01, 3.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.096946 1 C pz 7 0.690812 1 C px - 33 0.591276 6 Cl pz 37 -0.586039 6 Cl pz - 5 -0.524589 1 C pz 19 -0.403555 3 H s - 3 -0.347200 1 C px 31 0.333057 6 Cl px - 35 -0.331034 6 Cl px 32 0.298762 6 Cl py + 7 1.150459 1 C px 3 -0.611478 1 C px + 35 -0.594715 6 Cl px 31 0.544199 6 Cl px + 23 0.467227 5 H s 9 -0.450747 1 C pz + 21 -0.332336 4 H s 37 0.328704 6 Cl pz + 33 -0.303713 6 Cl pz 36 -0.281204 6 Cl py - Vector 28 Occ=0.000000D+00 E= 9.459454D-01 - MO Center= -4.1D-02, 5.7D-01, 6.0D-02, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.308250D-01 + MO Center= -6.9D-03, -3.5D-01, -6.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.057403 1 C px 9 -0.688466 1 C pz - 3 -0.583155 1 C px 35 -0.472061 6 Cl px - 31 0.464968 6 Cl px 21 -0.451193 4 H s - 23 0.425812 5 H s 5 0.375568 1 C pz - 37 0.314910 6 Cl pz 33 -0.311283 6 Cl pz + 9 1.063885 1 C pz 36 -0.932929 6 Cl py + 32 0.842565 6 Cl py 5 -0.483984 1 C pz + 34 -0.466802 6 Cl s 30 0.413491 6 Cl s + 21 0.395853 4 H s 37 -0.363447 6 Cl pz + 7 0.356441 1 C px 33 0.336626 6 Cl pz center of mass -------------- - x = 0.12534823 y = 0.13358908 z = 0.24665673 + x = 0.27650244 y = 0.36177643 z = 0.55377081 moments of inertia (a.u.) ------------------ - 952.616467436358 106.508954094636 0.768641324279 - 106.508954094636 28.478386284566 -22.560749855454 - 0.768641324279 -22.560749855454 961.329646734790 + 887.672662936407 75.688625520509 -5.199672747176 + 75.688625520509 47.421473272396 -59.767006260775 + -5.199672747176 -59.767006260775 876.384963500646 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.30 1.99 0.41 1.51 1.07 1.33 - 2 F 9 9.49 1.98 0.44 2.43 1.55 3.08 - 3 H 1 0.72 0.54 0.18 - 4 H 1 0.76 0.48 0.27 - 5 H 1 0.75 0.49 0.27 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 1 C 6 6.35 1.99 0.45 1.47 1.11 1.33 + 2 F 9 9.73 1.98 0.42 2.46 1.58 3.29 + 3 H 1 0.67 0.54 0.14 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.82 2.00 1.96 5.91 1.06 2.94 0.97 2.98 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -11264,19 +9184,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.511280 0.000000 3.828197 - 1 0 1 0 1.598064 0.000000 5.995234 - 1 0 0 1 -0.592019 0.000000 7.818845 + 1 1 0 0 -0.872321 0.000000 8.563335 + 1 0 1 0 -0.748745 0.000000 13.378259 + 1 0 0 1 -1.746614 0.000000 17.483609 - 2 2 0 0 -20.184466 0.000000 12.358303 - 2 1 1 0 2.678287 0.000000 -50.968564 - 2 1 0 1 -0.024271 0.000000 0.669417 - 2 0 2 0 -42.803673 0.000000 457.278143 - 2 0 1 1 -0.559716 0.000000 11.197640 - 2 0 0 2 -20.001812 0.000000 9.531981 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.693840 0.000000 14.255997 + 2 1 1 0 1.233664 0.000000 -33.818418 + 2 1 0 1 -0.366107 0.000000 7.691470 + 2 0 2 0 -47.243100 0.000000 419.035198 + 2 0 1 1 -4.282996 0.000000 33.628056 + 2 0 0 2 -20.921884 0.000000 27.051757 NWChem Gradients Module ----------------------- @@ -11293,42 +9210,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.302176 1.988240 -0.145907 0.038914 -0.071484 0.051459 - 2 F -0.338149 5.125210 0.579327 0.016002 0.052614 0.040187 - 3 H 0.625409 1.973663 1.421222 -0.058167 0.040091 -0.089627 - 4 H 0.720729 1.562092 -1.836103 -0.002954 -0.015472 0.001736 - 5 H -2.141183 1.157540 -0.159469 0.007153 -0.013463 -0.003950 - 6 Cl 0.557626 -3.338494 0.238512 -0.000947 0.007713 0.000193 + 1 C -0.369077 1.582737 -0.352587 0.065710 0.078103 0.134334 + 2 F 0.060821 5.348657 1.324178 0.008829 0.008933 0.017098 + 3 H 0.390356 2.173307 1.082154 -0.082228 -0.051885 -0.154228 + 4 H 0.626742 1.310625 -2.079336 -0.003298 -0.018226 0.005079 + 5 H -2.261579 0.914984 -0.411549 0.011153 -0.016647 -0.002823 + 6 Cl 0.674993 -2.862058 0.534721 -0.000166 -0.000278 0.000540 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.36 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.70178483007828 + neb: final energy -595.60945025351202 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.42906933 1.22658325 -0.53561568 2.000 + 2 0.42135921 5.54585316 1.99564290 1.720 + 3 0.17622449 2.34928420 0.77158697 1.300 + 4 0.54093845 1.08247514 -2.29704293 1.300 + 5 -2.36808562 0.69519596 -0.63919605 1.300 + 6 0.78088931 -2.43114028 0.80220574 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.486 angstrom**2 + molecular volume = 64.678 angstrom**3 + G(cav/disp) = 1.382 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -11337,31 +9280,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32922840 1.82701835 -0.22870156 2.000 - 2 -0.17834340 5.21397172 0.87745609 1.720 - 3 0.53154342 2.05282580 1.28568985 1.300 - 4 0.68300592 1.46141318 -1.93360205 1.300 - 5 -2.18947351 1.06047001 -0.26066351 1.300 - 6 0.60475248 -3.14744763 0.35740215 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 178 ) 178 - 2 ( 24, 408 ) 408 - 3 ( 8, 80 ) 80 - 4 ( 9, 142 ) 142 - 5 ( 14, 137 ) 137 - 6 ( 28, 487 ) 487 - number of -cosmo- surface points = 102 - molecular surface = 89.778 angstrom**2 - molecular volume = 55.530 angstrom**3 - G(cav/disp) = 1.309 kcal/mol ...... end of -cosmo- initialization ...... @@ -11418,280 +9336,2158 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.914D+04 #integrals = 1.719D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.4200888483 1.22D+00 4.03D-01 23.0 - 2 -595.6238839182 8.67D-01 3.98D-01 23.1 - 3 -595.6452674422 3.77D-01 1.40D-01 23.2 - 4 -595.6512870622 1.02D-01 4.24D-02 23.2 - 5 -595.6519035201 7.02D-03 3.48D-03 23.3 - 6 -595.6519196367 3.23D-04 1.45D-04 23.3 - 7 -595.6519198486 5.33D-05 2.43D-05 23.4 - 8 -595.6519199854 7.63D-06 3.43D-06 23.5 - 9 -595.6519199694 1.19D-06 6.02D-07 23.6 - 10 -595.6519199963 2.36D-07 1.09D-07 23.6 + 1 -595.6305882465 3.85D-03 1.34D-03 23.3 + 2 -595.6305896450 1.98D-04 1.68D-04 23.5 + 3 -595.6305896578 4.39D-05 3.85D-05 23.7 + 4 -595.6305896579 9.90D-06 8.72D-06 23.9 + 5 -595.6305896625 2.24D-06 1.98D-06 24.0 + 6 -595.6305896585 5.11D-07 4.47D-07 24.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6519199963 - (electrostatic) solvation energy = 595.6519199963 (******** kcal/mol) + sol phase energy = -595.6305896585 + (electrostatic) solvation energy = 595.6305896585 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.651919996294 - One-electron energy = -999.962140567984 - Two-electron energy = 317.796776198569 - Nuclear repulsion energy = 80.025365760400 - COSMO energy = 6.488078612720 + Total SCF energy = -595.630589658487 + One-electron energy = -1002.087846856892 + Two-electron energy = 318.950770133897 + Nuclear repulsion energy = 81.057436706505 + COSMO energy = 6.449050358003 - Time for solution = 0.8s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -103.9835 - 2 -25.9924 - 3 -11.2390 - 4 -10.3724 - 5 -7.8354 - 6 -7.8350 - 7 -7.8350 - 8 -1.3839 - 9 -0.9783 - 10 -0.9372 - 11 -0.6644 - 12 -0.6092 - 13 -0.4801 - 14 -0.4797 - 15 -0.4552 - 16 -0.3713 - 17 -0.3708 - 18 -0.3615 - 19 0.1598 - 20 0.3100 - 21 0.3536 - 22 0.3978 - 23 0.7392 - 24 0.8386 - 25 0.8528 - 26 0.9119 - 27 0.9294 - 28 0.9388 + 1 -104.0579 + 2 -25.8099 + 3 -11.2334 + 4 -10.4483 + 5 -7.9118 + 6 -7.9094 + 7 -7.9094 + 8 -1.2377 + 9 -1.0538 + 10 -0.9367 + 11 -0.6495 + 12 -0.6154 + 13 -0.4491 + 14 -0.4243 + 15 -0.4224 + 16 -0.3470 + 17 -0.3459 + 18 -0.3315 + 19 0.1200 + 20 0.3029 + 21 0.3419 + 22 0.4994 + 23 0.7287 + 24 0.8054 + 25 0.8154 + 26 0.8794 + 27 0.9327 + 28 0.9344 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.383887D+00 - MO Center= -9.4D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.237682D+00 + MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.803574 2 F s 10 -0.250667 2 F s - 11 0.237226 2 F s + 15 0.825809 2 F s 10 -0.252785 2 F s + 11 0.229330 2 F s - Vector 9 Occ=2.000000D+00 E=-9.783373D-01 - MO Center= 2.5D-02, 2.4D-02, 2.9D-02, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.053784D+00 + MO Center= 2.0D-01, -6.7D-01, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.460465 1 C s 30 0.331766 6 Cl s - 34 0.313766 6 Cl s 26 -0.272887 6 Cl s - 2 0.184527 1 C s 1 -0.167061 1 C s + 30 0.480019 6 Cl s 34 0.410467 6 Cl s + 26 -0.385800 6 Cl s 6 0.350665 1 C s - Vector 10 Occ=2.000000D+00 E=-9.372269D-01 - MO Center= 1.6D-01, -7.2D-01, 1.1D-01, r^2= 2.7D+00 + Vector 10 Occ=2.000000D+00 E=-9.366766D-01 + MO Center= -4.0D-02, 1.0D-01, -7.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.469376 6 Cl s 30 0.445743 6 Cl s - 26 -0.377170 6 Cl s 6 -0.363069 1 C s + 6 0.549933 1 C s 34 -0.352117 6 Cl s + 30 -0.318797 6 Cl s 26 0.266508 6 Cl s + 2 0.192814 1 C s 1 -0.182106 1 C s - Vector 11 Occ=2.000000D+00 E=-6.644423D-01 - MO Center= -1.4D-01, 1.1D+00, -1.5D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.494779D-01 + MO Center= -1.8D-01, 7.6D-01, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.344422 1 C pz 19 0.249108 3 H s - 9 0.232580 1 C pz 3 0.194022 1 C px + 5 0.322296 1 C pz 19 0.255019 3 H s + 9 0.252028 1 C pz 4 0.213541 1 C py + 3 0.166241 1 C px 8 0.163952 1 C py - Vector 12 Occ=2.000000D+00 E=-6.092096D-01 - MO Center= -2.5D-01, 9.2D-01, -2.8D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.153974D-01 + MO Center= -3.1D-01, 5.2D-01, -4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.339100 1 C px 7 0.263402 1 C px - 21 0.225505 4 H s 23 -0.221424 5 H s - 5 -0.203349 1 C pz 22 0.160937 4 H s - 9 -0.157754 1 C pz 24 -0.157357 5 H s + 3 0.341810 1 C px 7 0.261676 1 C px + 21 0.228751 4 H s 23 -0.222459 5 H s + 5 -0.204358 1 C pz 22 0.164181 4 H s + 24 -0.161131 5 H s 9 -0.157859 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.800705D-01 - MO Center= -1.1D-01, 2.6D+00, 4.2D-01, r^2= 7.3D-01 + Vector 13 Occ=2.000000D+00 E=-4.490716D-01 + MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.552941 2 F px 12 0.467644 2 F px - 18 -0.249247 2 F pz 14 -0.210661 2 F pz + 32 0.471438 6 Cl py 36 0.419003 6 Cl py + 28 -0.223594 6 Cl py 8 -0.180868 1 C py + 4 -0.154678 1 C py - Vector 14 Occ=2.000000D+00 E=-4.796832D-01 - MO Center= -9.1D-02, 2.6D+00, 4.3D-01, r^2= 8.2D-01 + Vector 14 Occ=2.000000D+00 E=-4.243201D-01 + MO Center= 4.0D-01, -1.2D+00, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.540826 2 F pz 14 0.458209 2 F pz - 16 0.247739 2 F px 12 0.210045 2 F px - 6 -0.170363 1 C s + 33 0.483479 6 Cl pz 37 0.456135 6 Cl pz + 31 0.258350 6 Cl px 35 0.243959 6 Cl px + 29 -0.225890 6 Cl pz 32 0.196084 6 Cl py + 36 0.184618 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.551523D-01 - MO Center= -5.8D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-4.223904D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.500402 2 F py 13 0.416825 2 F py - 8 -0.206440 1 C py 32 0.162476 6 Cl py + 31 0.501086 6 Cl px 35 0.473226 6 Cl px + 33 -0.290903 6 Cl pz 37 -0.274451 6 Cl pz + 27 -0.233888 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.713003D-01 - MO Center= 3.2D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.469933D-01 + MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.530691 6 Cl pz 33 0.508588 6 Cl pz - 29 -0.242782 6 Cl pz 35 0.229546 6 Cl px - 31 0.219898 6 Cl px + 16 0.583914 2 F px 12 0.462507 2 F px + 18 -0.266758 2 F pz 14 -0.211633 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.707993D-01 - MO Center= 3.2D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.458763D-01 + MO Center= 2.2D-01, 2.9D+00, 1.1D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.526371 6 Cl px 31 0.505164 6 Cl px - 27 -0.241052 6 Cl px 37 -0.231522 6 Cl pz - 33 -0.222154 6 Cl pz + 18 0.534780 2 F pz 14 0.421699 2 F pz + 16 0.267677 2 F px 17 -0.234989 2 F py + 12 0.211471 2 F px 13 -0.190739 2 F py - Vector 18 Occ=2.000000D+00 E=-3.615046D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 3.2D+00 + Vector 18 Occ=2.000000D+00 E=-3.314514D-01 + MO Center= 2.1D-01, 2.7D+00, 9.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.554369 6 Cl py 32 0.519375 6 Cl py - 28 -0.248543 6 Cl py 17 -0.209761 2 F py - 13 -0.167134 2 F py + 17 0.549673 2 F py 13 0.448067 2 F py + 20 -0.336845 3 H s 6 0.313239 1 C s + 18 0.227165 2 F pz 14 0.185078 2 F pz + 9 0.175198 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.598305D-01 - MO Center= -1.8D-01, 1.2D+00, -5.8D-02, r^2= 1.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.199946D-01 + MO Center= -6.8D-02, 1.8D-01, -1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.649812 1 C py 4 0.418510 1 C py - 17 0.339764 2 F py 15 -0.233717 2 F s - 13 0.224563 2 F py 7 -0.177626 1 C px - 18 0.165822 2 F pz 36 0.166167 6 Cl py - 6 0.161132 1 C s 9 -0.156657 1 C pz + 8 0.755745 1 C py 36 0.517160 6 Cl py + 4 0.352362 1 C py 6 -0.342988 1 C s + 34 0.269856 6 Cl s 32 0.261705 6 Cl py + 9 -0.257035 1 C pz 7 -0.244286 1 C px + 37 -0.182309 6 Cl pz 35 -0.166024 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.100039D-01 - MO Center= -3.3D-01, 6.6D-01, -5.1D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 3.029186D-01 + MO Center= -4.9D-01, 4.5D-01, -7.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.201661 1 C s 22 -1.346301 4 H s - 24 -1.310590 5 H s 20 -0.559285 3 H s - 8 -0.421875 1 C py 9 -0.376688 1 C pz - 1 -0.151155 1 C s + 6 2.038688 1 C s 24 -1.390298 5 H s + 22 -1.380687 4 H s 9 -0.637337 1 C pz + 7 -0.337766 1 C px 8 -0.219087 1 C py + 20 -0.159341 3 H s 30 0.151808 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.535871D-01 - MO Center= -4.0D-01, 6.7D-01, -5.5D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.419331D-01 + MO Center= -4.7D-01, 4.7D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.533450 5 H s 22 1.507457 4 H s - 7 -1.199176 1 C px 9 0.712799 1 C pz - 3 -0.266641 1 C px 8 -0.167509 1 C py - 5 0.157357 1 C pz + 22 1.529463 4 H s 24 -1.524011 5 H s + 7 -1.242064 1 C px 9 0.714226 1 C pz + 3 -0.251839 1 C px 8 -0.162892 1 C py - Vector 22 Occ=0.000000D+00 E= 3.977700D-01 - MO Center= 3.1D-01, 1.0D+00, 7.3D-01, r^2= 2.2D+00 + Vector 22 Occ=0.000000D+00 E= 4.994476D-01 + MO Center= 1.4D-01, 1.2D+00, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.652789 3 H s 9 -1.428435 1 C pz - 6 -1.157200 1 C s 7 -0.809743 1 C px - 24 -0.607308 5 H s 22 -0.559636 4 H s - 8 -0.373054 1 C py 5 -0.198106 1 C pz + 20 2.700958 3 H s 6 -1.397041 1 C s + 9 -1.231780 1 C pz 8 -0.945505 1 C py + 7 -0.589483 1 C px 24 -0.414670 5 H s + 22 -0.393082 4 H s 15 -0.306170 2 F s + 17 0.301906 2 F py 5 -0.176044 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.391803D-01 - MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.287346D-01 + MO Center= 5.2D-01, -1.6D+00, 5.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751585 6 Cl s 34 -1.605531 6 Cl s - 26 -0.419866 6 Cl s 6 -0.360788 1 C s - 32 -0.242426 6 Cl py 36 0.236755 6 Cl py - 4 -0.188943 1 C py 20 0.162071 3 H s + 30 1.700951 6 Cl s 34 -1.636776 6 Cl s + 32 -0.415576 6 Cl py 26 -0.391583 6 Cl s + 36 0.322433 6 Cl py 6 -0.268158 1 C s + 20 0.189061 3 H s 8 -0.183735 1 C py + 33 0.173142 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.385979D-01 - MO Center= 4.2D-02, -6.0D-01, -4.7D-02, r^2= 3.5D+00 + Vector 24 Occ=0.000000D+00 E= 8.053894D-01 + MO Center= 2.4D-01, -7.8D-01, 2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.026684 1 C pz 33 -0.834922 6 Cl pz - 37 0.744161 6 Cl pz 7 0.501861 1 C px - 20 -0.457528 3 H s 19 -0.400585 3 H s - 5 -0.370910 1 C pz 31 -0.347635 6 Cl px - 35 0.310499 6 Cl px 32 -0.276950 6 Cl py + 33 0.835987 6 Cl pz 37 -0.715011 6 Cl pz + 32 0.570425 6 Cl py 36 -0.553761 6 Cl py + 9 -0.547995 1 C pz 8 -0.478293 1 C py + 19 0.341200 3 H s 31 0.335627 6 Cl px + 35 -0.276873 6 Cl px 20 0.274873 3 H s - Vector 25 Occ=0.000000D+00 E= 8.528194D-01 - MO Center= 2.3D-01, -9.4D-01, 1.4D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.153603D-01 + MO Center= 3.2D-01, -9.4D-01, 3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.946736 6 Cl px 35 -0.859079 6 Cl px - 7 -0.688416 1 C px 33 -0.464952 6 Cl pz - 37 0.422302 6 Cl pz 23 -0.299553 5 H s - 3 0.285410 1 C px 9 0.281873 1 C pz - 21 0.279997 4 H s 27 -0.276232 6 Cl px + 31 0.990550 6 Cl px 35 -0.895527 6 Cl px + 33 -0.505617 6 Cl pz 37 0.460899 6 Cl pz + 7 -0.437281 1 C px 27 -0.287335 6 Cl px + 23 -0.236245 5 H s 21 0.229339 4 H s + 3 0.227888 1 C px 9 0.212942 1 C pz - Vector 26 Occ=0.000000D+00 E= 9.119230D-01 - MO Center= 2.1D-01, -1.0D+00, 1.2D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.793582D-01 + MO Center= 1.3D-01, -5.2D-01, 8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.852502 6 Cl py 36 -0.781958 6 Cl py - 33 -0.534918 6 Cl pz 37 0.520577 6 Cl pz - 9 -0.491613 1 C pz 31 -0.436898 6 Cl px - 35 0.419896 6 Cl px 6 -0.334956 1 C s - 19 0.309952 3 H s 7 -0.294308 1 C px + 36 1.020058 6 Cl py 34 0.965039 6 Cl s + 8 0.947706 1 C py 32 -0.724788 6 Cl py + 30 -0.695013 6 Cl s 37 -0.698307 6 Cl pz + 33 0.563688 6 Cl pz 35 -0.529374 6 Cl px + 31 0.416043 6 Cl px 4 -0.407218 1 C py - Vector 27 Occ=0.000000D+00 E= 9.294414D-01 - MO Center= 1.3D-02, -3.5D-01, -9.8D-02, r^2= 3.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.327492D-01 + MO Center= -6.2D-02, 3.5D-01, -2.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.930472 1 C pz 32 0.739725 6 Cl py - 36 -0.728203 6 Cl py 7 0.654859 1 C px - 37 -0.460408 6 Cl pz 33 0.451919 6 Cl pz - 5 -0.417390 1 C pz 23 0.326029 5 H s - 3 -0.308715 1 C px 19 -0.263199 3 H s + 7 1.183228 1 C px 9 -0.695762 1 C pz + 3 -0.621311 1 C px 35 -0.581844 6 Cl px + 21 -0.445157 4 H s 31 0.446374 6 Cl px + 23 0.442774 5 H s 5 0.365986 1 C pz + 37 0.345794 6 Cl pz 33 -0.269100 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.388298D-01 - MO Center= -2.4D-02, 3.4D-01, 5.7D-02, r^2= 3.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.344370D-01 + MO Center= -7.8D-02, 5.5D-02, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.990790 1 C px 9 -0.704621 1 C pz - 3 -0.551658 1 C px 35 -0.547554 6 Cl px - 31 0.530422 6 Cl px 21 -0.437950 4 H s - 23 0.387266 5 H s 37 0.385013 6 Cl pz - 5 0.381851 1 C pz 33 -0.374801 6 Cl pz + 9 1.264683 1 C pz 7 0.696244 1 C px + 36 -0.649713 6 Cl py 5 -0.583897 1 C pz + 8 0.491299 1 C py 32 0.487028 6 Cl py + 37 -0.452781 6 Cl pz 19 -0.406898 3 H s + 33 0.360281 6 Cl pz 3 -0.327381 1 C px center of mass -------------- - x = 0.18590855 y = 0.22509145 z = 0.36973230 + x = 0.41308855 y = 0.56857505 z = 0.83137633 moments of inertia (a.u.) ------------------ - 922.783913216166 94.566290156386 -0.679430530688 - 94.566290156386 33.688895914445 -36.359354216479 - -0.679430530688 -36.359354216479 924.886445636151 + 854.239800103807 45.162512654987 -17.355534421854 + 45.162512654987 81.364133543412 -100.444174689502 + -17.355534421854 -100.444174689502 815.097718536074 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.54 1.99 0.41 1.50 1.20 1.44 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.68 0.50 0.18 + 4 H 1 0.71 0.48 0.24 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.081449 0.000000 12.842012 + 1 0 1 0 -2.899242 0.000000 20.069749 + 1 0 0 1 -2.580210 0.000000 26.219938 + + 2 2 0 0 -19.619370 0.000000 19.000392 + 2 1 1 0 -1.131394 0.000000 -15.046973 + 2 1 0 1 -1.093636 0.000000 20.003301 + 2 0 2 0 -49.379586 0.000000 393.487143 + 2 0 1 1 -8.927494 0.000000 61.393168 + 2 0 0 2 -23.034218 0.000000 54.785023 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.429069 1.226583 -0.535616 0.026137 0.113348 0.070709 + 2 F 0.421359 5.545853 1.995643 -0.002148 0.004728 -0.000142 + 3 H 0.176224 2.349284 0.771587 -0.032906 -0.084605 -0.078323 + 4 H 0.540938 1.082475 -2.297043 -0.000613 -0.009808 0.004425 + 5 H -2.368086 0.695196 -0.639196 0.007151 -0.009200 0.000724 + 6 Cl 0.780889 -2.431140 0.802206 0.002379 -0.014464 0.002606 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.63058965848677 + neb: sum0a,sum0b,sum0,sum0_old= 0.11979496333185723 0.11684218841488839 0.11684218841488839 0.11979496333185723 1 T 1.0000000000000002E-002 + neb: imax,Gmax= 45 0.14942942742039864 + + neb: Path Energy # 5 + neb: ---------------------------- + neb: 1 -595.76451116750650 + neb: 2 -595.68988265978555 + neb: 3 -595.60945025351202 + neb: 4 -595.63058965848677 + neb: 5 -595.64853154875811 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: + neb: + neb: * + neb: + neb: * + neb: + neb: + neb: + neb: + neb: * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.300E+01 0.500E+01 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.764511 +C -0.129967 1.217025 0.011417 +F -0.349175 2.621331 -0.010145 +H 0.429645 0.964579 0.895286 +H 0.422060 0.933614 -0.867230 +H -1.081276 0.715716 0.024032 +Cl 0.244232 -1.971061 -0.001723 + 6 +energy= -595.689883 +C -0.163688 1.031561 -0.088307 +F -0.157618 2.723507 0.346173 +H 0.318589 1.054366 0.734151 +H 0.376293 0.813252 -0.984677 +H -1.139512 0.599659 -0.097921 +Cl 0.301453 -1.741142 0.142219 + 6 +energy= -595.609450 +C -0.195307 0.837548 -0.186581 +F 0.032185 2.830386 0.700725 +H 0.206567 1.150064 0.572651 +H 0.331658 0.693553 -1.100337 +H -1.196776 0.484188 -0.217782 +Cl 0.357191 -1.514536 0.282962 + 6 +energy= -595.630590 +C -0.227054 0.649080 -0.283435 +F 0.222974 2.934738 1.056048 +H 0.093254 1.243187 0.408306 +H 0.286252 0.572821 -1.215542 +H -1.253136 0.367882 -0.338248 +Cl 0.413229 -1.286504 0.424509 + 6 +energy= -595.648532 +C -0.260082 0.465317 -0.381633 +F 0.414123 3.040166 1.412717 +H -0.019845 1.332382 0.243257 +H 0.240698 0.451436 -1.331036 +H -1.309431 0.250979 -0.459095 +Cl 0.470054 -1.059075 0.567428 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 5 + nbeads = 5 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E-01 + trust = 0.100E+00 + kbeads = 0.100E-02 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 5 -595.659124 -595.689883 -595.764511 -595.609450 0.14943 0.03603 0.00062 0.00039 24.5 + + + it,converged= 5 F +@neb NEB calculation not converged +@neb Try increasing number of steps or...Try increasing the number of beads. +@neb +@neb Final NEB Path Energy +@neb Energy (au) +@neb -0.596E+03 * +@neb +@neb +@neb * +@neb +@neb * +@neb +@neb +@neb +@neb +@neb * +@neb +@neb +@neb +@neb +@neb +@neb +@neb +@neb +@neb -0.596E+03 * +@neb |....................................|....................................| +@neb 0.100E+01 0.300E+01 0.500E+01 +@neb Path + + Task times cpu: 23.3s wall: 23.3s + + + NWChem Input Module + ------------------- + + + + + NWChem Minimum Energy Pathway Program (NEB) + ------------------------------------------- + + + + + F-CH3-Cl- NEB calculations + + + neb: EXISTING NEB CHAIN? RESTARTING + neb: RESIZING NEB CHAIN + +neb: maximum gradient threshold (gmax) = 0.000450 +neb: rms gradient threshold (grms) = 0.000300 +neb: maximum cartesian step threshold (xmax) = 0.000180 +neb: rms cartesian step threshold (xrms) = 0.000120 + +neb: step size (stepsize) = 0.100000 +neb: fixed trust radius (trust) = 0.100000 +neb: maximum number of steps (maxiter) = 10 +neb: number of images in path (nbeads) = 10 +neb: number of histories (nhist) = 10 +neb: number of atoms = 6 +neb: system type = 0 +neb: NEB spring constant in a.u. (kbeads) = 0.100000 +neb: NEB algorithm (algorithm) = 3 (QN Fixed Point - Damped Verlet) +neb: NEB movecs filename = neb-fch3cl.movecs +neb: First Replica = frozen +neb: Last Replica = frozen + + + neb: Calculating Initial Path Energy + neb: running bead 1 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.24560219 2.29984508 0.02157476 2.000 + 2 -0.65984572 4.95359892 -0.01917036 1.720 + 3 0.81191113 1.82279137 1.69184631 1.300 + 4 0.79757737 1.76427562 -1.63882761 1.300 + 5 -2.04331657 1.35250720 0.04541360 1.300 + 6 0.46153251 -3.72476676 -0.00325575 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 22, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 106.951 angstrom**2 + molecular volume = 65.825 angstrom**3 + G(cav/disp) = 1.395 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 25.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 25.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.7645111654 2.39D-07 1.30D-07 25.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.7645111654 + (electrostatic) solvation energy = 595.7645111654 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.764511165361 + One-electron energy = -999.487017862701 + Two-electron energy = 317.097923033684 + Nuclear repulsion energy = 80.043557269373 + COSMO energy = 6.581026394284 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9766 + 2 -26.1117 + 3 -11.2243 + 4 -10.3656 + 5 -7.8285 + 6 -7.8285 + 7 -7.8285 + 8 -1.5396 + 9 -0.9489 + 10 -0.9315 + 11 -0.6615 + 12 -0.6614 + 13 -0.6250 + 14 -0.5083 + 15 -0.5083 + 16 -0.3667 + 17 -0.3666 + 18 -0.3640 + 19 0.3013 + 20 0.3590 + 21 0.3633 + 22 0.3636 + 23 0.7364 + 24 0.8608 + 25 0.8650 + 26 0.8672 + 27 0.9505 + 28 0.9525 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-9.489229D-01 + MO Center= 1.5D-01, -1.2D+00, 1.1D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.488112 6 Cl s 30 0.482187 6 Cl s + 26 -0.403778 6 Cl s 6 0.272517 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.315477D-01 + MO Center= -4.8D-02, 5.0D-01, 8.0D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.503681 1 C s 34 -0.284726 6 Cl s + 30 -0.273928 6 Cl s 15 -0.247624 2 F s + 26 0.231141 6 Cl s 2 0.185185 1 C s + 1 -0.174592 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.614737D-01 + MO Center= -2.9D-01, 2.0D+00, 5.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.376328 2 F px 12 0.349939 2 F px + 3 0.233680 1 C px 7 0.229149 1 C px + 18 0.177627 2 F pz 14 0.165202 2 F pz + + Vector 12 Occ=2.000000D+00 E=-6.614331D-01 + MO Center= -2.0D-01, 2.0D+00, -5.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.380881 2 F pz 14 0.354289 2 F pz + 5 0.236927 1 C pz 9 0.232593 1 C pz + 16 -0.176394 2 F px 12 -0.164056 2 F px + + Vector 13 Occ=2.000000D+00 E=-6.250371D-01 + MO Center= -2.7D-01, 2.1D+00, -2.4D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.486158 2 F py 13 0.411548 2 F py + 4 -0.272647 1 C py 15 0.154910 2 F s + + Vector 14 Occ=2.000000D+00 E=-5.083336D-01 + MO Center= -5.7D-02, 1.7D+00, -6.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.431128 2 F pz 14 0.362363 2 F pz + 5 -0.298365 1 C pz 22 0.228637 4 H s + 21 0.218488 4 H s 20 -0.177277 3 H s + 19 -0.169271 3 H s 9 -0.157500 1 C pz + + Vector 15 Occ=2.000000D+00 E=-5.082743D-01 + MO Center= -3.5D-01, 1.7D+00, 7.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.425638 2 F px 12 0.357710 2 F px + 3 -0.294926 1 C px 24 0.234466 5 H s + 23 0.223740 5 H s 20 -0.162232 3 H s + 7 -0.155684 1 C px 19 -0.154946 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.667299D-01 + MO Center= 2.4D-01, -2.0D+00, -1.6D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.580471 6 Cl pz 33 0.549847 6 Cl pz + 29 -0.263155 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.666282D-01 + MO Center= 2.4D-01, -2.0D+00, -1.8D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.579954 6 Cl px 31 0.549612 6 Cl px + 27 -0.263017 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.639533D-01 + MO Center= 2.4D-01, -1.9D+00, -1.9D-03, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.577396 6 Cl py 32 0.554519 6 Cl py + 28 -0.264621 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 3.012988D-01 + MO Center= -9.2D-02, 9.7D-01, 2.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.906025 1 C s 20 -1.047487 3 H s + 24 -1.042540 5 H s 22 -1.034612 4 H s + 8 -0.884904 1 C py 15 0.259250 2 F s + 4 -0.206039 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.589585D-01 + MO Center= -9.4D-03, 1.2D+00, 6.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.306014 1 C s 8 0.739816 1 C py + 15 -0.666175 2 F s 20 -0.625706 3 H s + 17 0.525318 2 F py 22 -0.472996 4 H s + 13 0.255350 2 F py 30 0.243762 6 Cl s + 4 0.242270 1 C py 32 0.164638 6 Cl py + + Vector 21 Occ=0.000000D+00 E= 3.632952D-01 + MO Center= -2.1D-01, 8.7D-01, 3.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.574039 3 H s 24 -1.323305 5 H s + 7 -1.026689 1 C px 9 -0.940227 1 C pz + 22 -0.446799 4 H s 3 -0.235251 1 C px + 5 -0.214077 1 C pz 6 0.199934 1 C s + + Vector 22 Occ=0.000000D+00 E= 3.635875D-01 + MO Center= -7.1D-02, 8.7D-01, -4.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.667318 4 H s 24 -1.188944 5 H s + 9 1.043028 1 C pz 7 -0.935764 1 C px + 20 -0.551134 3 H s 5 0.237194 1 C pz + 3 -0.213411 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.363902D-01 + MO Center= 2.2D-01, -1.7D+00, 1.4D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.754275 6 Cl s 34 -1.617688 6 Cl s + 26 -0.418866 6 Cl s 6 -0.409036 1 C s + 4 -0.267313 1 C py 24 0.159306 5 H s + 8 0.158490 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.608332D-01 + MO Center= 1.3D-01, -1.1D+00, -1.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.027753 6 Cl py 36 -0.923287 6 Cl py + 4 -0.506829 1 C py 8 0.399106 1 C py + 6 -0.367895 1 C s 28 -0.300702 6 Cl py + 34 0.184269 6 Cl s 30 -0.182737 6 Cl s + 19 0.159435 3 H s 33 0.156883 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.649657D-01 + MO Center= 1.9D-01, -1.6D+00, 5.0D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.143849 6 Cl pz 37 -1.059203 6 Cl pz + 9 -0.467517 1 C pz 29 -0.332281 6 Cl pz + 31 0.269590 6 Cl px 35 -0.249195 6 Cl px + 19 0.197690 3 H s 21 -0.185832 4 H s + + Vector 26 Occ=0.000000D+00 E= 8.672496D-01 + MO Center= 2.3D-01, -1.7D+00, 4.0D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.157902 6 Cl px 35 -1.073974 6 Cl px + 7 -0.449191 1 C px 27 -0.336208 6 Cl px + 33 -0.272504 6 Cl pz 37 0.252795 6 Cl pz + 23 -0.228516 5 H s 24 -0.169919 5 H s + + Vector 27 Occ=0.000000D+00 E= 9.505296D-01 + MO Center= 6.3D-03, 1.0D+00, 7.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.343719 1 C px 3 -0.718903 1 C px + 23 0.521292 5 H s 21 -0.382210 4 H s + 9 -0.358152 1 C pz 31 0.342380 6 Cl px + 35 -0.339677 6 Cl px 5 0.190903 1 C pz + 8 0.184728 1 C py 16 -0.151777 2 F px + + Vector 28 Occ=0.000000D+00 E= 9.524537D-01 + MO Center= -2.2D-01, 9.7D-01, -5.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.354435 1 C pz 5 -0.721128 1 C pz + 19 -0.522395 3 H s 21 0.382556 4 H s + 33 0.364788 6 Cl pz 37 -0.361737 6 Cl pz + 7 0.351414 1 C px 3 -0.188704 1 C px + 20 -0.154312 3 H s 18 -0.152929 2 F pz + + + center of mass + -------------- + x = 0.00317143 y = -0.05165896 z = -0.00173873 + + moments of inertia (a.u.) + ------------------ + 1028.562172362122 128.855768453223 -0.098106439284 + 128.855768453223 27.563380067613 0.534892211585 + -0.098106439284 0.534892211585 1044.912908486322 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.38 1.55 1.02 1.26 + 2 F 9 9.45 1.98 0.44 2.46 1.55 3.02 + 3 H 1 0.79 0.49 0.30 + 4 H 1 0.79 0.49 0.30 + 5 H 1 0.79 0.49 0.30 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.94 1.00 3.15 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.282287 0.000000 -0.000000 + 1 0 1 0 2.570101 0.000000 0.000000 + 1 0 0 1 0.018635 0.000000 0.000000 + + 2 2 0 0 -20.496047 0.000000 13.372170 + 2 1 1 0 2.860236 0.000000 -61.907807 + 2 1 0 1 -0.007007 0.000000 0.030250 + 2 0 2 0 -42.132511 0.000000 496.699604 + 2 0 1 1 0.049247 0.000000 -0.096830 + 2 0 0 2 -20.121747 0.000000 5.556443 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.245602 2.299845 0.021575 0.000577 -0.003098 -0.000340 + 2 F -0.659846 4.953599 -0.019170 -0.000137 0.000030 0.000123 + 3 H 0.811911 1.822791 1.691846 -0.000099 0.000150 0.000034 + 4 H 0.797577 1.764276 -1.638828 -0.000125 -0.000171 0.000196 + 5 H -2.043317 1.352507 0.045414 0.000251 -0.000153 0.000048 + 6 Cl 0.461533 -3.724767 -0.003256 -0.000467 0.003241 -0.000061 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 1 + neb: final energy -595.76451116536055 + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.27392394 2.14407798 -0.06218120 2.000 + 2 -0.49896079 5.03941501 0.28009307 1.720 + 3 0.71863811 1.89820164 1.55651246 1.300 + 4 0.75913925 1.66318593 -1.73746914 1.300 + 5 -2.09222735 1.25503392 -0.05701218 1.300 + 6 0.50959124 -3.53166305 0.11763795 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 107.407 angstrom**2 + molecular volume = 66.289 angstrom**3 + G(cav/disp) = 1.397 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 25.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 25.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.7262825319 4.74D-01 1.31D-01 25.3 + 2 -595.7450554445 1.36D-01 4.15D-02 25.4 + 3 -595.7461077652 3.75D-03 1.71D-03 25.5 + 4 -595.7461088459 1.90D-04 6.60D-05 25.7 + 5 -595.7461088553 2.64D-05 9.77D-06 25.9 + 6 -595.7461088590 3.90D-06 1.44D-06 26.0 + 7 -595.7461088541 5.96D-07 2.12D-07 26.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.7461088541 + (electrostatic) solvation energy = 595.7461088541 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.746108854093 + One-electron energy = -999.746546060893 + Two-electron energy = 317.374356660475 + Nuclear repulsion energy = 80.034408254604 + COSMO energy = 6.591672291721 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9776 + 2 -26.0828 + 3 -11.2238 + 4 -10.3665 + 5 -7.8294 + 6 -7.8294 + 7 -7.8293 + 8 -1.4865 + 9 -0.9554 + 10 -0.9344 + 11 -0.6491 + 12 -0.6305 + 13 -0.5740 + 14 -0.5157 + 15 -0.5153 + 16 -0.3676 + 17 -0.3674 + 18 -0.3643 + 19 0.2814 + 20 0.3164 + 21 0.3625 + 22 0.3762 + 23 0.7328 + 24 0.8588 + 25 0.8640 + 26 0.8686 + 27 0.9345 + 28 0.9502 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.486451D+00 + MO Center= -2.5D-01, 2.6D+00, 1.4D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.782365 2 F s 10 -0.246814 2 F s + 11 0.235717 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.554006D-01 + MO Center= 9.5D-02, -5.4D-01, 3.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412586 6 Cl s 34 0.413187 6 Cl s + 6 0.379475 1 C s 26 -0.344486 6 Cl s + 15 -0.157302 2 F s + + Vector 10 Occ=2.000000D+00 E=-9.343701D-01 + MO Center= 5.3D-02, -1.8D-01, 3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.445348 1 C s 34 -0.385961 6 Cl s + 30 -0.370244 6 Cl s 26 0.312683 6 Cl s + 15 -0.185904 2 F s 2 0.163159 1 C s + 1 -0.153835 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.491461D-01 + MO Center= -1.6D-01, 1.6D+00, 7.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.274463 1 C pz 18 0.262249 2 F pz + 14 0.242638 2 F pz 9 0.224579 1 C pz + 19 0.187916 3 H s 16 0.174248 2 F px + 12 0.160530 2 F px 3 0.156767 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.304570D-01 + MO Center= -2.4D-01, 1.7D+00, -5.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.308204 2 F px 12 0.284222 2 F px + 3 0.255077 1 C px 7 0.243100 1 C px + 18 -0.185920 2 F pz 14 -0.171432 2 F pz + 21 0.158316 4 H s 23 -0.155721 5 H s + 5 -0.153708 1 C pz + + Vector 13 Occ=2.000000D+00 E=-5.739950D-01 + MO Center= -2.2D-01, 2.2D+00, 1.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.463976 2 F py 13 0.389673 2 F py + 4 -0.240367 1 C py 18 0.200955 2 F pz + 8 -0.176190 1 C py 14 0.173677 2 F pz + + Vector 14 Occ=2.000000D+00 E=-5.156620D-01 + MO Center= -2.4D-01, 2.0D+00, 1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.426999 2 F px 12 0.363966 2 F px + 18 0.255128 2 F pz 3 -0.226909 1 C px + 14 0.218260 2 F pz 19 -0.182493 3 H s + 24 0.163164 5 H s 23 0.151063 5 H s + + Vector 15 Occ=2.000000D+00 E=-5.152987D-01 + MO Center= -1.7D-01, 1.9D+00, -3.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.406229 2 F pz 14 0.346488 2 F pz + 16 -0.253182 2 F px 5 -0.223926 1 C pz + 12 -0.215619 2 F px 22 0.208131 4 H s + 21 0.193316 4 H s + + Vector 16 Occ=2.000000D+00 E=-3.675930D-01 + MO Center= 2.7D-01, -1.9D+00, 6.2D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.561069 6 Cl pz 33 0.531923 6 Cl pz + 29 -0.254528 6 Cl pz 35 0.154430 6 Cl px + + Vector 17 Occ=2.000000D+00 E=-3.674257D-01 + MO Center= 2.7D-01, -1.9D+00, 6.2D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.560434 6 Cl px 31 0.531602 6 Cl px + 27 -0.254344 6 Cl px 37 -0.153689 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-3.642929D-01 + MO Center= 2.6D-01, -1.8D+00, 6.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.577028 6 Cl py 32 0.552819 6 Cl py + 28 -0.263887 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.814130D-01 + MO Center= -1.3D-01, 1.4D+00, 4.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.918046 1 C py 20 0.773435 3 H s + 6 -0.608175 1 C s 15 -0.465906 2 F s + 17 0.429396 2 F py 4 0.352349 1 C py + 24 0.303115 5 H s 22 0.281439 4 H s + 7 -0.263455 1 C px 9 -0.241379 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.164348D-01 + MO Center= -2.6D-01, 7.9D-01, -3.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.202873 1 C s 22 -1.239758 4 H s + 24 -1.217480 5 H s 20 -0.618118 3 H s + 9 -0.294164 1 C pz 17 0.218318 2 F py + 8 -0.194989 1 C py 30 0.180334 6 Cl s + 1 -0.173827 1 C s 15 -0.168924 2 F s + + Vector 21 Occ=0.000000D+00 E= 3.625030D-01 + MO Center= -3.5D-01, 7.7D-01, -4.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.526785 5 H s 22 1.497982 4 H s + 7 -1.211441 1 C px 9 0.693859 1 C pz + 3 -0.272605 1 C px 8 -0.169580 1 C py + 5 0.156859 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.762454D-01 + MO Center= 2.8D-01, 9.7D-01, 6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.076284 3 H s 9 -1.271533 1 C pz + 7 -0.686190 1 C px 22 -0.684218 4 H s + 24 -0.662657 5 H s 6 -0.652889 1 C s + 8 -0.363085 1 C py 5 -0.241345 1 C pz + 15 0.211325 2 F s 17 -0.191167 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.327636D-01 + MO Center= 2.4D-01, -1.7D+00, 5.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.740479 6 Cl s 34 -1.597212 6 Cl s + 26 -0.417476 6 Cl s 6 -0.383562 1 C s + 4 -0.283045 1 C py 8 0.203644 1 C py + 20 0.159593 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.588489D-01 + MO Center= 1.5D-01, -1.3D+00, 2.3D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041795 6 Cl pz 37 -0.958658 6 Cl pz + 9 -0.691108 1 C pz 31 0.363101 6 Cl px + 35 -0.334378 6 Cl px 29 -0.303153 6 Cl pz + 19 0.298733 3 H s 7 -0.284398 1 C px + 20 0.264073 3 H s 5 0.239950 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.640376D-01 + MO Center= 2.3D-01, -1.5D+00, 6.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.050440 6 Cl px 35 -0.971746 6 Cl px + 7 -0.536032 1 C px 33 -0.418059 6 Cl pz + 37 0.386294 6 Cl pz 27 -0.305230 6 Cl px + 32 0.257570 6 Cl py 36 -0.233318 6 Cl py + 23 -0.226656 5 H s 21 0.215893 4 H s + + Vector 26 Occ=0.000000D+00 E= 8.685667D-01 + MO Center= 1.9D-01, -1.2D+00, 4.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.021842 6 Cl py 36 -0.906443 6 Cl py + 4 -0.464437 1 C py 8 0.400061 1 C py + 6 -0.318014 1 C s 31 -0.301646 6 Cl px + 28 -0.299488 6 Cl py 35 0.274295 6 Cl px + 34 0.192674 6 Cl s 23 0.181999 5 H s + + Vector 27 Occ=0.000000D+00 E= 9.345406D-01 + MO Center= -1.4D-01, 5.7D-01, -1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.158204 1 C pz 7 0.728207 1 C px + 5 -0.581385 1 C pz 19 -0.486824 3 H s + 33 0.475078 6 Cl pz 37 -0.469197 6 Cl pz + 3 -0.379773 1 C px 31 0.280333 6 Cl px + 35 -0.277280 6 Cl px 23 0.270212 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.502401D-01 + MO Center= -5.5D-02, 8.3D-01, 8.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.120824 1 C px 9 -0.723018 1 C pz + 3 -0.606020 1 C px 21 -0.473742 4 H s + 23 0.449840 5 H s 5 0.388481 1 C pz + 35 -0.371594 6 Cl px 31 0.369681 6 Cl px + 33 -0.248058 6 Cl pz 37 0.248753 6 Cl pz + + + center of mass + -------------- + x = 0.06426976 y = 0.04095728 z = 0.12246543 + + moments of inertia (a.u.) + ------------------ + 988.160959840525 117.932990224615 0.979226146447 + 117.932990224615 26.412555883778 -10.335598492598 + 0.979226146447 -10.335598492598 1001.626587777308 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.39 1.53 1.05 1.29 + 2 F 9 9.46 1.98 0.44 2.44 1.55 3.05 + 3 H 1 0.75 0.52 0.23 + 4 H 1 0.77 0.49 0.28 + 5 H 1 0.77 0.49 0.28 + 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.386362 0.000000 1.914410 + 1 0 1 0 2.126097 0.000000 2.997353 + 1 0 0 1 -0.260962 0.000000 3.909627 + + 2 2 0 0 -20.338072 0.000000 12.575626 + 2 1 1 0 2.816790 0.000000 -56.748204 + 2 1 0 1 0.010426 0.000000 -0.217627 + 2 0 2 0 -42.248923 0.000000 476.123169 + 2 0 1 1 -0.123358 0.000000 4.834128 + 2 0 0 2 -19.993265 0.000000 6.409306 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.273924 2.144078 -0.062181 0.018274 -0.064968 0.015828 + 2 F -0.498961 5.039415 0.280093 0.007620 0.045110 0.024519 + 3 H 0.718638 1.898202 1.556512 -0.028079 0.031040 -0.040283 + 4 H 0.759139 1.663186 -1.737469 -0.001204 -0.009013 0.001448 + 5 H -2.092227 1.255034 -0.057012 0.004055 -0.007957 -0.001697 + 6 Cl 0.509591 -3.531663 0.117638 -0.000666 0.005787 0.000187 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.74610885409277 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.30224569 1.98831088 -0.14593716 2.000 + 2 -0.33807585 5.12523110 0.57935649 1.720 + 3 0.62536509 1.97361191 1.42117862 1.300 + 4 0.72070114 1.56209624 -1.83611068 1.300 + 5 -2.14113813 1.15756064 -0.15943796 1.300 + 6 0.55764996 -3.33855934 0.23853164 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 108.204 angstrom**2 + molecular volume = 66.864 angstrom**3 + G(cav/disp) = 1.401 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 26.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 26.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5975507146 8.99D-01 3.10D-01 26.4 + 2 -595.6955251485 4.04D-01 1.63D-01 26.5 + 3 -595.7011873977 1.37D-01 5.81D-02 26.5 + 4 -595.7024894469 5.41D-03 2.24D-03 26.7 + 5 -595.7024944668 3.36D-04 1.67D-04 26.8 + 6 -595.7024944893 5.59D-05 2.67D-05 27.1 + 7 -595.7024944888 9.36D-06 4.24D-06 27.3 + 8 -595.7024944889 1.56D-06 7.07D-07 27.4 + 9 -595.7024945031 2.58D-07 1.12D-07 27.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.7024945031 + (electrostatic) solvation energy = 595.7024945031 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.702494503123 + One-electron energy = -999.851599396513 + Two-electron energy = 317.569637828394 + Nuclear repulsion energy = 79.994531651613 + COSMO energy = 6.584935413383 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9798 + 2 -26.0465 + 3 -11.2298 + 4 -10.3687 + 5 -7.8316 + 6 -7.8315 + 7 -7.8315 + 8 -1.4366 + 9 -0.9657 + 10 -0.9364 + 11 -0.6525 + 12 -0.6113 + 13 -0.5246 + 14 -0.5101 + 15 -0.4969 + 16 -0.3693 + 17 -0.3691 + 18 -0.3643 + 19 0.2183 + 20 0.3115 + 21 0.3587 + 22 0.3832 + 23 0.7342 + 24 0.8489 + 25 0.8587 + 26 0.8896 + 27 0.9266 + 28 0.9449 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.436600D+00 + MO Center= -1.8D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.793212 2 F s 10 -0.249168 2 F s + 11 0.237807 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.657011D-01 + MO Center= 5.0D-02, -1.3D-01, 4.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.438145 1 C s 30 0.356777 6 Cl s + 34 0.349618 6 Cl s 26 -0.296169 6 Cl s + 2 0.169038 1 C s 1 -0.156274 1 C s + 15 -0.150811 2 F s + + Vector 10 Occ=2.000000D+00 E=-9.364468D-01 + MO Center= 1.3D-01, -5.9D-01, 7.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.444560 6 Cl s 30 0.424374 6 Cl s + 6 -0.390441 1 C s 26 -0.358839 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.524981D-01 + MO Center= -1.3D-01, 1.3D+00, 4.0D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.319152 1 C pz 19 0.228151 3 H s + 9 0.225975 1 C pz 3 0.181326 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.112885D-01 + MO Center= -2.3D-01, 1.3D+00, -1.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.304880 1 C px 7 0.262314 1 C px + 16 0.207226 2 F px 21 0.199186 4 H s + 23 -0.195804 5 H s 12 0.190492 2 F px + 5 -0.183252 1 C pz 9 -0.157437 1 C pz + + Vector 13 Occ=2.000000D+00 E=-5.246448D-01 + MO Center= -1.7D-01, 2.4D+00, 2.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.440403 2 F pz 14 0.377075 2 F pz + 17 0.249674 2 F py 16 0.220070 2 F px + 13 0.209103 2 F py 12 0.189119 2 F px + 8 -0.168354 1 C py 4 -0.164124 1 C py + + Vector 14 Occ=2.000000D+00 E=-5.100964D-01 + MO Center= -2.0D-01, 2.3D+00, 1.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.485199 2 F px 12 0.415353 2 F px + 18 -0.279034 2 F pz 14 -0.238822 2 F pz + 3 -0.165518 1 C px 22 -0.150824 4 H s + 24 0.150701 5 H s + + Vector 15 Occ=2.000000D+00 E=-4.968680D-01 + MO Center= -1.2D-01, 2.2D+00, 2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.424073 2 F py 13 0.354708 2 F py + 18 -0.251914 2 F pz 14 -0.216878 2 F pz + 16 -0.203621 2 F px 5 0.174232 1 C pz + 12 -0.173841 2 F px 19 0.164541 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.693243D-01 + MO Center= 2.9D-01, -1.8D+00, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.580970 6 Cl pz 33 0.552316 6 Cl pz + 29 -0.264123 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.691146D-01 + MO Center= 2.9D-01, -1.8D+00, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.578286 6 Cl px 31 0.550059 6 Cl px + 27 -0.263007 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.642932D-01 + MO Center= 2.8D-01, -1.6D+00, 1.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.573161 6 Cl py 32 0.545069 6 Cl py + 28 -0.260425 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.183061D-01 + MO Center= -1.8D-01, 1.4D+00, -4.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.706377 1 C py 17 0.422997 2 F py + 4 0.394872 1 C py 15 -0.351932 2 F s + 20 0.297855 3 H s 13 0.261831 2 F py + 7 -0.214401 1 C px 9 -0.208224 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.115400D-01 + MO Center= -2.7D-01, 7.2D-01, -3.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.273900 1 C s 22 -1.287949 4 H s + 24 -1.271948 5 H s 20 -0.768419 3 H s + 8 -0.445669 1 C py 9 -0.250023 1 C pz + 1 -0.158025 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.586516D-01 + MO Center= -3.7D-01, 7.2D-01, -5.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.521533 5 H s 22 1.511702 4 H s + 7 -1.199041 1 C px 9 0.712483 1 C pz + 3 -0.268370 1 C px 8 -0.166079 1 C py + 5 0.159102 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.831790D-01 + MO Center= 2.9D-01, 9.9D-01, 6.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.379890 3 H s 9 -1.375336 1 C pz + 6 -0.858855 1 C s 7 -0.777582 1 C px + 24 -0.678275 5 H s 22 -0.646612 4 H s + 8 -0.337915 1 C py 5 -0.220894 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.341912D-01 + MO Center= 2.9D-01, -1.7D+00, 1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.750747 6 Cl s 34 -1.602970 6 Cl s + 26 -0.420542 6 Cl s 6 -0.371480 1 C s + 4 -0.241120 1 C py 36 0.174982 6 Cl py + 32 -0.171497 6 Cl py 8 0.161872 1 C py + 20 0.157700 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.489197D-01 + MO Center= 8.1D-02, -8.4D-01, -2.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.925450 6 Cl pz 9 0.906437 1 C pz + 37 0.840885 6 Cl pz 7 0.425229 1 C px + 20 -0.385326 3 H s 19 -0.362243 3 H s + 31 -0.361448 6 Cl px 35 0.328910 6 Cl px + 5 -0.325190 1 C pz 29 0.270141 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.586828D-01 + MO Center= 2.4D-01, -1.2D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007752 6 Cl px 35 -0.925229 6 Cl px + 7 -0.618138 1 C px 33 -0.456279 6 Cl pz + 37 0.418911 6 Cl pz 27 -0.293352 6 Cl px + 23 -0.272144 5 H s 21 0.244213 4 H s + 3 0.231279 1 C px 9 0.221107 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.895980D-01 + MO Center= 2.2D-01, -1.2D+00, 9.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.053094 6 Cl py 36 -0.945163 6 Cl py + 4 -0.375872 1 C py 6 -0.345741 1 C s + 28 -0.307315 6 Cl py 31 -0.287196 6 Cl px + 35 0.263898 6 Cl px 8 0.253656 1 C py + 33 -0.233129 6 Cl pz 37 0.217329 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.265775D-01 + MO Center= -7.5D-02, 1.2D-01, -1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.108250 1 C pz 7 0.697464 1 C px + 33 0.581227 6 Cl pz 37 -0.576978 6 Cl pz + 5 -0.528724 1 C pz 19 -0.409231 3 H s + 3 -0.350040 1 C px 31 0.327985 6 Cl px + 35 -0.326442 6 Cl px 32 0.291709 6 Cl py + + Vector 28 Occ=0.000000D+00 E= 9.448568D-01 + MO Center= -4.5D-02, 6.0D-01, 5.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.063326 1 C px 9 -0.692593 1 C pz + 3 -0.585091 1 C px 35 -0.462602 6 Cl px + 21 -0.454628 4 H s 31 0.454616 6 Cl px + 23 0.428569 5 H s 5 0.377105 1 C pz + 37 0.308414 6 Cl pz 33 -0.304213 6 Cl pz + + + center of mass + -------------- + x = 0.12536810 y = 0.13357352 z = 0.24666958 + + moments of inertia (a.u.) + ------------------ + 952.639983144005 106.508217326157 0.767770484727 + 106.508217326157 28.478814021417 -22.560126935790 + 0.767770484727 -22.560126935790 961.352500397281 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.30 1.99 0.41 1.51 1.07 1.33 + 2 F 9 9.49 1.98 0.44 2.43 1.55 3.08 + 3 H 1 0.72 0.54 0.18 + 4 H 1 0.76 0.48 0.27 + 5 H 1 0.76 0.49 0.27 + 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.511340 0.000000 3.828821 + 1 0 1 0 1.602541 0.000000 5.994705 + 1 0 0 1 -0.591910 0.000000 7.819253 + + 2 2 0 0 -20.185018 0.000000 12.358285 + 2 1 1 0 2.672861 0.000000 -50.968374 + 2 1 0 1 -0.025267 0.000000 0.669994 + 2 0 2 0 -42.762122 0.000000 457.289095 + 2 0 1 1 -0.557559 0.000000 11.197142 + 2 0 0 2 -20.000906 0.000000 9.532398 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.302246 1.988311 -0.145937 0.039594 -0.071935 0.051184 + 2 F -0.338076 5.125231 0.579356 0.015499 0.052331 0.040257 + 3 H 0.625365 1.973612 1.421179 -0.058076 0.040003 -0.089629 + 4 H 0.720701 1.562096 -1.836111 -0.002923 -0.015422 0.001771 + 5 H -2.141138 1.157561 -0.159438 0.006859 -0.013667 -0.003971 + 6 Cl 0.557650 -3.338559 0.238532 -0.000952 0.008690 0.000388 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.70249450312292 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.32924317 1.82715835 -0.22877981 2.000 + 2 -0.17829596 5.21400923 0.87750755 1.720 + 3 0.53148322 2.05274527 1.28561480 1.300 + 4 0.68297511 1.46142421 -1.93362618 1.300 + 5 -2.18943690 1.06045616 -0.26054586 1.300 + 6 0.60477421 -3.14754177 0.35741046 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 107.163 angstrom**2 + molecular volume = 66.234 angstrom**3 + G(cav/disp) = 1.396 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 27.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 27.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.4199762848 1.22D+00 4.03D-01 27.8 + 2 -595.6245968060 8.71D-01 3.99D-01 27.9 + 3 -595.6459550838 3.79D-01 1.41D-01 28.0 + 4 -595.6520430814 1.02D-01 4.24D-02 28.0 + 5 -595.6526678947 7.02D-03 3.45D-03 28.1 + 6 -595.6526831122 3.40D-04 1.56D-04 28.3 + 7 -595.6526831351 5.78D-05 2.65D-05 28.6 + 8 -595.6526831361 1.02D-05 4.68D-06 28.8 + 9 -595.6526831340 1.82D-06 8.83D-07 28.9 + 10 -595.6526831497 3.26D-07 1.60D-07 29.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6526831497 + (electrostatic) solvation energy = 595.6526831497 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.652683149740 + One-electron energy = -1000.029396297523 + Two-electron energy = 317.797683861953 + Nuclear repulsion energy = 80.024303023885 + COSMO energy = 6.554726261945 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9862 + 2 -25.9933 + 3 -11.2397 + 4 -10.3752 + 5 -7.8382 + 6 -7.8378 + 7 -7.8378 + 8 -1.3848 + 9 -0.9799 + 10 -0.9393 + 11 -0.6651 + 12 -0.6099 + 13 -0.4809 + 14 -0.4806 + 15 -0.4562 + 16 -0.3741 + 17 -0.3738 + 18 -0.3640 + 19 0.1589 + 20 0.3094 + 21 0.3530 + 22 0.3973 + 23 0.7367 + 24 0.8367 + 25 0.8503 + 26 0.9096 + 27 0.9279 + 28 0.9378 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.384764D+00 + MO Center= -9.4D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.803597 2 F s 10 -0.250674 2 F s + 11 0.237240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.799426D-01 + MO Center= 3.6D-02, -3.8D-02, 3.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.451368 1 C s 30 0.342533 6 Cl s + 34 0.325455 6 Cl s 26 -0.282105 6 Cl s + 2 0.180899 1 C s 1 -0.163781 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.392926D-01 + MO Center= 1.5D-01, -6.6D-01, 1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.461523 6 Cl s 30 0.437392 6 Cl s + 6 -0.374773 1 C s 26 -0.370312 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.651266D-01 + MO Center= -1.4D-01, 1.1D+00, -1.5D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.344401 1 C pz 19 0.249073 3 H s + 9 0.232337 1 C pz 3 0.194069 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.099268D-01 + MO Center= -2.5D-01, 9.2D-01, -2.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.338996 1 C px 7 0.263007 1 C px + 21 0.225488 4 H s 23 -0.221481 5 H s + 5 -0.203499 1 C pz 22 0.160766 4 H s + 9 -0.157961 1 C pz 24 -0.157697 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.809391D-01 + MO Center= -1.1D-01, 2.6D+00, 4.2D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.577267 2 F px 12 0.488322 2 F px + 18 -0.187183 2 F pz 14 -0.158127 2 F pz + + Vector 14 Occ=2.000000D+00 E=-4.806443D-01 + MO Center= -8.9D-02, 2.6D+00, 4.3D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.565231 2 F pz 14 0.478834 2 F pz + 16 0.184225 2 F px 6 -0.167207 1 C s + 12 0.156292 2 F px + + Vector 15 Occ=2.000000D+00 E=-4.561900D-01 + MO Center= -5.6D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.499349 2 F py 13 0.416001 2 F py + 8 -0.206022 1 C py 32 0.165520 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.741141D-01 + MO Center= 3.2D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.574011 6 Cl pz 33 0.550109 6 Cl pz + 29 -0.262600 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.738099D-01 + MO Center= 3.2D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.569508 6 Cl px 31 0.546160 6 Cl px + 27 -0.260660 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.640319D-01 + MO Center= 2.7D-01, -1.1D+00, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.553537 6 Cl py 32 0.518661 6 Cl py + 28 -0.248174 6 Cl py 17 -0.212414 2 F py + 13 -0.169409 2 F py + + Vector 19 Occ=0.000000D+00 E= 1.589472D-01 + MO Center= -1.8D-01, 1.2D+00, -5.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.649965 1 C py 4 0.418358 1 C py + 17 0.339886 2 F py 15 -0.233765 2 F s + 13 0.224663 2 F py 7 -0.177079 1 C px + 18 0.165837 2 F pz 36 0.165245 6 Cl py + 6 0.160232 1 C s 9 -0.156987 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.093995D-01 + MO Center= -3.4D-01, 6.6D-01, -5.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.201585 1 C s 22 -1.340800 4 H s + 24 -1.315897 5 H s 20 -0.558885 3 H s + 8 -0.422643 1 C py 9 -0.374233 1 C pz + 1 -0.151147 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.529534D-01 + MO Center= -4.0D-01, 6.7D-01, -5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.529401 5 H s 22 1.511265 4 H s + 7 -1.199611 1 C px 9 0.711932 1 C pz + 3 -0.266796 1 C px 8 -0.166378 1 C py + 5 0.157617 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.973029D-01 + MO Center= 3.1D-01, 1.0D+00, 7.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.652532 3 H s 9 -1.428747 1 C pz + 6 -1.157492 1 C s 7 -0.807792 1 C px + 24 -0.604899 5 H s 22 -0.561258 4 H s + 8 -0.372468 1 C py 5 -0.198469 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.367244D-01 + MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.753033 6 Cl s 34 -1.607199 6 Cl s + 26 -0.420133 6 Cl s 6 -0.362815 1 C s + 32 -0.238291 6 Cl py 36 0.232851 6 Cl py + 4 -0.188837 1 C py 20 0.163424 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.367356D-01 + MO Center= 4.8D-02, -6.3D-01, -4.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.016635 1 C pz 33 -0.848594 6 Cl pz + 37 0.757472 6 Cl pz 7 0.487646 1 C px + 20 -0.455360 3 H s 19 -0.395367 3 H s + 5 -0.365506 1 C pz 31 -0.341213 6 Cl px + 35 0.305139 6 Cl px 32 -0.277630 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.502885D-01 + MO Center= 2.3D-01, -9.7D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.957770 6 Cl px 35 -0.869788 6 Cl px + 7 -0.681083 1 C px 33 -0.458750 6 Cl pz + 37 0.417080 6 Cl pz 23 -0.295852 5 H s + 3 0.279806 1 C px 27 -0.279403 6 Cl px + 21 0.273133 4 H s 9 0.264926 1 C pz + + Vector 26 Occ=0.000000D+00 E= 9.095533D-01 + MO Center= 2.1D-01, -1.0D+00, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.875061 6 Cl py 36 -0.804685 6 Cl py + 33 -0.517930 6 Cl pz 37 0.503960 6 Cl pz + 9 -0.470818 1 C pz 31 -0.428406 6 Cl px + 35 0.411658 6 Cl px 6 -0.337832 1 C s + 19 0.304201 3 H s 7 -0.280684 1 C px + + Vector 27 Occ=0.000000D+00 E= 9.278958D-01 + MO Center= 2.9D-03, -3.0D-01, -1.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.959469 1 C pz 32 0.713888 6 Cl py + 36 -0.705188 6 Cl py 7 0.660814 1 C px + 37 -0.470103 6 Cl pz 33 0.461105 6 Cl pz + 5 -0.430723 1 C pz 23 0.321346 5 H s + 3 -0.311688 1 C px 19 -0.276698 3 H s + + Vector 28 Occ=0.000000D+00 E= 9.377572D-01 + MO Center= -2.8D-02, 3.7D-01, 5.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.003073 1 C px 9 -0.702021 1 C pz + 3 -0.556929 1 C px 35 -0.539396 6 Cl px + 31 0.521229 6 Cl px 21 -0.439379 4 H s + 23 0.393412 5 H s 5 0.380775 1 C pz + 37 0.375154 6 Cl pz 33 -0.364446 6 Cl pz + + + center of mass + -------------- + x = 0.18592927 y = 0.22507720 z = 0.36973735 + + moments of inertia (a.u.) + ------------------ + 922.820253814502 94.567251498840 -0.679906923519 + 94.567251498840 33.690743710878 -36.360984209991 + -0.679906923519 -36.360984209991 924.920766943413 Mulliken analysis of the total density -------------------------------------- @@ -11701,7 +11497,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 C 6 6.33 1.99 0.43 1.48 1.08 1.35 2 F 9 9.56 1.98 0.44 2.44 1.56 3.14 3 H 1 0.70 0.55 0.15 - 4 H 1 0.74 0.48 0.26 + 4 H 1 0.74 0.48 0.25 5 H 1 0.73 0.48 0.25 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 @@ -11712,19 +11508,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.652524 0.000000 5.725407 - 1 0 1 0 0.873581 0.000000 8.955955 - 1 0 0 1 -0.997356 0.000000 11.692156 + 1 1 0 0 -0.652127 0.000000 5.726060 + 1 0 1 0 0.877745 0.000000 8.955449 + 1 0 0 1 -0.997448 0.000000 11.692310 - 2 2 0 0 -20.002068 0.000000 12.696770 - 2 1 1 0 2.350107 0.000000 -44.568741 - 2 1 0 1 -0.112584 0.000000 2.651205 - 2 0 2 0 -44.084108 0.000000 440.581156 - 2 0 1 1 -1.496112 0.000000 19.081932 - 2 0 0 2 -20.175877 0.000000 14.874467 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.003630 0.000000 12.696856 + 2 1 1 0 2.348666 0.000000 -44.569278 + 2 1 0 1 -0.112007 0.000000 2.651548 + 2 0 2 0 -44.070250 0.000000 440.597493 + 2 0 1 1 -1.495940 0.000000 19.082391 + 2 0 0 2 -20.173941 0.000000 14.875435 NWChem Gradients Module ----------------------- @@ -11741,42 +11534,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.329228 1.827018 -0.228702 0.058505 -0.029226 0.096709 - 2 F -0.178343 5.213972 0.877456 0.017926 0.037626 0.039683 - 3 H 0.531543 2.052826 1.285690 -0.081028 0.019163 -0.134369 - 4 H 0.683006 1.461413 -1.933602 -0.003945 -0.018927 0.002732 - 5 H -2.189474 1.060470 -0.260664 0.009700 -0.016669 -0.004896 - 6 Cl 0.604752 -3.147448 0.357402 -0.001157 0.008033 0.000141 + 1 C -0.329243 1.827158 -0.228780 0.059752 -0.029445 0.097091 + 2 F -0.178296 5.214009 0.877508 0.017527 0.037162 0.039706 + 3 H 0.531483 2.052745 1.285615 -0.081225 0.019190 -0.134575 + 4 H 0.682975 1.461424 -1.933626 -0.003989 -0.018875 0.002741 + 5 H -2.189437 1.060456 -0.260546 0.009345 -0.016780 -0.004862 + 6 Cl 0.604774 -3.147542 0.357410 -0.001411 0.008747 -0.000100 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.65191999629394 + neb: final energy -595.65268314974026 neb: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.35579922 1.66421066 -0.31131801 2.000 + 2 -0.01888441 5.30377470 1.17528783 1.720 + 3 0.43739841 2.13311965 1.14997432 1.300 + 4 0.64548644 1.36089140 -2.03076634 1.300 + 5 -2.23753167 0.96347461 -0.36121448 1.300 + 6 0.65158696 -2.95721959 0.47561765 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.608 angstrom**2 + molecular volume = 67.259 angstrom**3 + G(cav/disp) = 1.403 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -11785,31 +11604,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35586965 1.66399008 -0.31118011 2.000 - 2 -0.01888549 5.30371887 1.17521200 1.720 - 3 0.43747238 2.13323067 1.15008415 1.300 - 4 0.64551679 1.36087172 -2.03072127 1.300 - 5 -2.23755019 0.96353852 -0.36144222 1.300 - 6 0.65157269 -2.95709844 0.47562840 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 187 ) 187 - 2 ( 25, 424 ) 424 - 3 ( 8, 60 ) 60 - 4 ( 11, 146 ) 146 - 5 ( 14, 141 ) 141 - 6 ( 28, 483 ) 483 - number of -cosmo- surface points = 107 - molecular surface = 90.686 angstrom**2 - molecular volume = 56.136 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -11845,7 +11639,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 24.6s + Forming initial guess at 29.2s Loading old vectors from job with title : @@ -11853,7 +11647,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 24.6s + Starting SCF solution at 29.2s @@ -11867,281 +11661,269 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.750D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.3566768041 1.28D+00 3.04D-01 24.2 - 2 -595.5908703612 8.09D-01 3.48D-01 24.3 - 3 -595.6090981647 3.59D-01 1.03D-01 24.4 - 4 -595.6163865792 8.32D-02 3.48D-02 24.5 - 5 -595.6169591416 6.59D-03 3.44D-03 24.5 - 6 -595.6169766098 4.96D-04 3.76D-04 24.6 - 7 -595.6169769223 9.07D-05 6.38D-05 24.7 - 8 -595.6169769306 1.30D-05 6.05D-06 24.8 - 9 -595.6169769169 3.61D-06 2.66D-06 24.9 - 10 -595.6169768575 7.50D-07 3.21D-07 24.9 + 1 -595.3563296881 1.28D+00 3.03D-01 29.3 + 2 -595.5912374840 8.11D-01 3.50D-01 29.4 + 3 -595.6094863112 3.60D-01 1.03D-01 29.5 + 4 -595.6168220823 8.33D-02 3.50D-02 29.5 + 5 -595.6174019154 6.60D-03 3.41D-03 29.6 + 6 -595.6174183828 5.23D-04 3.93D-04 29.8 + 7 -595.6174184765 9.73D-05 6.83D-05 30.1 + 8 -595.6174184793 1.84D-05 1.21D-05 30.3 + 9 -595.6174184851 3.45D-06 2.19D-06 30.5 + 10 -595.6174184857 6.54D-07 3.97D-07 30.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6169768575 - (electrostatic) solvation energy = 595.6169768575 (******** kcal/mol) + sol phase energy = -595.6174184857 + (electrostatic) solvation energy = 595.6174184857 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.616976857487 - One-electron energy = -1000.388763275682 - Two-electron energy = 318.120165165829 - Nuclear repulsion energy = 80.181756084908 - COSMO energy = 6.469865167458 + Total SCF energy = -595.617418485723 + One-electron energy = -1000.441564076153 + Two-electron energy = 318.120096680940 + Nuclear repulsion energy = 80.180060329304 + COSMO energy = 6.523988580186 - Time for solution = 0.8s + Time for solution = 1.4s Final eigenvalues ----------------- 1 - 1 -103.9988 - 2 -25.9217 - 3 -11.2482 - 4 -10.3879 - 5 -7.8510 - 6 -7.8502 - 7 -7.8502 - 8 -1.3273 - 9 -0.9970 - 10 -0.9427 - 11 -0.6758 - 12 -0.6176 - 13 -0.4308 - 14 -0.4293 - 15 -0.4225 - 16 -0.3825 - 17 -0.3818 - 18 -0.3589 - 19 0.1192 - 20 0.3056 - 21 0.3473 - 22 0.4225 - 23 0.7382 - 24 0.8260 - 25 0.8411 - 26 0.9180 - 27 0.9319 - 28 0.9337 + 1 -104.0010 + 2 -25.9223 + 3 -11.2491 + 4 -10.3901 + 5 -7.8532 + 6 -7.8524 + 7 -7.8524 + 8 -1.3279 + 9 -0.9985 + 10 -0.9443 + 11 -0.6767 + 12 -0.6184 + 13 -0.4315 + 14 -0.4300 + 15 -0.4236 + 16 -0.3847 + 17 -0.3842 + 18 -0.3604 + 19 0.1186 + 20 0.3049 + 21 0.3466 + 22 0.4216 + 23 0.7362 + 24 0.8243 + 25 0.8391 + 26 0.9162 + 27 0.9309 + 28 0.9321 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.327298D+00 - MO Center= -1.1D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.327874D+00 + MO Center= -1.0D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.812793 2 F s 10 -0.251394 2 F s - 11 0.234016 2 F s + 15 0.812810 2 F s 10 -0.251401 2 F s + 11 0.234032 2 F s - Vector 9 Occ=2.000000D+00 E=-9.970194D-01 - MO Center= 4.9D-02, -1.3D-01, 3.4D-02, r^2= 2.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.985446D-01 + MO Center= 5.5D-02, -1.7D-01, 3.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.444906 1 C s 30 0.362080 6 Cl s - 34 0.332258 6 Cl s 26 -0.295661 6 Cl s - 2 0.178231 1 C s 1 -0.160765 1 C s + 6 0.439175 1 C s 30 0.367674 6 Cl s + 34 0.338509 6 Cl s 26 -0.300493 6 Cl s + 2 0.176060 1 C s 1 -0.158775 1 C s - Vector 10 Occ=2.000000D+00 E=-9.426741D-01 - MO Center= 1.4D-01, -5.3D-01, 1.1D-01, r^2= 2.6D+00 + Vector 10 Occ=2.000000D+00 E=-9.443040D-01 + MO Center= 1.3D-01, -5.0D-01, 1.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.452157 6 Cl s 30 0.426193 6 Cl s - 6 -0.396840 1 C s 26 -0.360491 6 Cl s - 2 -0.161544 1 C s + 34 0.447759 6 Cl s 30 0.421168 6 Cl s + 6 -0.403009 1 C s 26 -0.356444 6 Cl s + 2 -0.163974 1 C s - Vector 11 Occ=2.000000D+00 E=-6.758093D-01 + Vector 11 Occ=2.000000D+00 E=-6.766921D-01 MO Center= -1.5D-01, 9.7D-01, -6.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.355045 1 C pz 19 0.256988 3 H s - 9 0.242532 1 C pz 3 0.196211 1 C px + 5 0.354769 1 C pz 19 0.257013 3 H s + 9 0.242328 1 C pz 3 0.196675 1 C px - Vector 12 Occ=2.000000D+00 E=-6.175785D-01 + Vector 12 Occ=2.000000D+00 E=-6.183848D-01 MO Center= -2.8D-01, 7.7D-01, -3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.350655 1 C px 7 0.259411 1 C px - 21 0.232651 4 H s 23 -0.228397 5 H s - 5 -0.209652 1 C pz 22 0.165717 4 H s - 24 -0.161299 5 H s 9 -0.154938 1 C pz + 3 0.350329 1 C px 7 0.258370 1 C px + 21 0.232992 4 H s 23 -0.228302 5 H s + 5 -0.210312 1 C pz 22 0.165361 4 H s + 24 -0.162254 5 H s 9 -0.155725 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.307629D-01 - MO Center= -1.4D-02, 2.8D+00, 6.1D-01, r^2= 5.6D-01 + Vector 13 Occ=2.000000D+00 E=-4.314585D-01 + MO Center= -1.3D-02, 2.8D+00, 6.1D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.529116 2 F px 12 0.436280 2 F px - 18 -0.328669 2 F pz 14 -0.270935 2 F pz + 16 0.556420 2 F px 12 0.458796 2 F px + 18 -0.278369 2 F pz 14 -0.229474 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.293345D-01 - MO Center= 2.5D-02, 2.1D+00, 5.1D-01, r^2= 2.9D+00 + Vector 14 Occ=2.000000D+00 E=-4.300139D-01 + MO Center= 3.0D-02, 2.0D+00, 5.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.463494 2 F pz 14 0.382959 2 F pz - 16 0.288450 2 F px 12 0.238750 2 F px - 32 0.195339 6 Cl py 8 -0.190413 1 C py - 6 -0.189320 1 C s 20 0.181885 3 H s - 36 0.169220 6 Cl py + 18 0.488209 2 F pz 14 0.403523 2 F pz + 16 0.225612 2 F px 32 0.207733 6 Cl py + 8 -0.193682 1 C py 12 0.186860 2 F px + 6 -0.185823 1 C s 36 0.181877 6 Cl py + 20 0.176889 3 H s - Vector 15 Occ=2.000000D+00 E=-4.225423D-01 - MO Center= 5.6D-02, 1.5D+00, 4.4D-01, r^2= 4.2D+00 + Vector 15 Occ=2.000000D+00 E=-4.235834D-01 + MO Center= 5.5D-02, 1.6D+00, 4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.452753 2 F py 13 0.375873 2 F py - 32 0.265545 6 Cl py 36 0.256490 6 Cl py - 16 -0.155379 2 F px + 17 0.449032 2 F py 13 0.372877 2 F py + 32 0.262300 6 Cl py 36 0.254617 6 Cl py + 16 -0.163641 2 F px 18 -0.161340 2 F pz - Vector 16 Occ=2.000000D+00 E=-3.824637D-01 + Vector 16 Occ=2.000000D+00 E=-3.847189D-01 MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.517108 6 Cl pz 33 0.505183 6 Cl pz - 29 -0.240149 6 Cl pz 35 0.239130 6 Cl px - 31 0.233361 6 Cl px + 37 0.528947 6 Cl pz 33 0.516636 6 Cl pz + 29 -0.245603 6 Cl pz 35 0.212739 6 Cl px + 31 0.207516 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.817718D-01 + Vector 17 Occ=2.000000D+00 E=-3.842000D-01 MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.513727 6 Cl px 31 0.502958 6 Cl px - 37 -0.245145 6 Cl pz 27 -0.238937 6 Cl px - 33 -0.239933 6 Cl pz + 35 0.525488 6 Cl px 31 0.513997 6 Cl px + 27 -0.244231 6 Cl px 37 -0.218503 6 Cl pz + 33 -0.213671 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.588762D-01 - MO Center= 2.0D-01, 2.1D-01, 4.0D-01, r^2= 5.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.604344D-01 + MO Center= 2.0D-01, 2.6D-01, 4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.464838 6 Cl py 32 0.422976 6 Cl py - 17 -0.364722 2 F py 13 -0.293126 2 F py - 28 -0.202750 6 Cl py 18 -0.172458 2 F pz + 36 0.461418 6 Cl py 32 0.419484 6 Cl py + 17 -0.368738 2 F py 13 -0.296465 2 F py + 28 -0.201059 6 Cl py 18 -0.174886 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.191926D-01 - MO Center= -1.6D-01, 9.8D-01, -8.7D-02, r^2= 2.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.185843D-01 + MO Center= -1.6D-01, 9.8D-01, -8.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.661660 1 C py 4 0.426187 1 C py - 36 0.248907 6 Cl py 17 0.236418 2 F py - 7 -0.172090 1 C px 32 0.172839 6 Cl py - 13 0.161529 2 F py 18 0.158613 2 F pz + 8 0.661535 1 C py 4 0.426451 1 C py + 36 0.247683 6 Cl py 17 0.236560 2 F py + 7 -0.172553 1 C px 32 0.172609 6 Cl py + 13 0.161611 2 F py 18 0.158606 2 F pz - Vector 20 Occ=0.000000D+00 E= 3.055961D-01 - MO Center= -3.8D-01, 6.0D-01, -6.3D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.048862D-01 + MO Center= -3.9D-01, 5.9D-01, -6.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.124196 1 C s 22 -1.392840 4 H s - 24 -1.337308 5 H s 9 -0.497246 1 C pz - 8 -0.368851 1 C py 20 -0.352598 3 H s - 7 -0.205170 1 C px + 6 2.125914 1 C s 22 -1.376800 4 H s + 24 -1.352115 5 H s 9 -0.488548 1 C pz + 8 -0.369781 1 C py 20 -0.355489 3 H s + 7 -0.216430 1 C px - Vector 21 Occ=0.000000D+00 E= 3.473306D-01 - MO Center= -4.4D-01, 6.2D-01, -6.0D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.465884D-01 + MO Center= -4.3D-01, 6.2D-01, -6.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.548648 5 H s 22 1.497536 4 H s - 7 -1.208778 1 C px 9 0.701439 1 C pz - 3 -0.265995 1 C px 8 -0.169246 1 C py - 5 0.154070 1 C pz + 24 -1.534460 5 H s 22 1.511566 4 H s + 7 -1.206194 1 C px 9 0.706434 1 C pz + 3 -0.265789 1 C px 8 -0.165581 1 C py + 5 0.155340 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.225039D-01 + Vector 22 Occ=0.000000D+00 E= 4.215584D-01 MO Center= 3.1D-01, 1.1D+00, 7.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.849992 3 H s 9 -1.446015 1 C pz - 6 -1.408976 1 C s 7 -0.795556 1 C px - 24 -0.530934 5 H s 8 -0.501207 1 C py - 22 -0.489582 4 H s 5 -0.180814 1 C pz - 15 -0.175357 2 F s + 20 2.849921 3 H s 9 -1.446728 1 C pz + 6 -1.407564 1 C s 7 -0.794886 1 C px + 24 -0.531372 5 H s 8 -0.501246 1 C py + 22 -0.491168 4 H s 5 -0.180737 1 C pz + 15 -0.175231 2 F s - Vector 23 Occ=0.000000D+00 E= 7.382006D-01 + Vector 23 Occ=0.000000D+00 E= 7.362306D-01 MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.742229 6 Cl s 34 -1.605916 6 Cl s - 26 -0.415068 6 Cl s 6 -0.344584 1 C s - 32 -0.298256 6 Cl py 36 0.278959 6 Cl py - 20 0.172842 3 H s + 30 1.743830 6 Cl s 34 -1.607690 6 Cl s + 26 -0.415386 6 Cl s 6 -0.345586 1 C s + 32 -0.295779 6 Cl py 36 0.276441 6 Cl py + 20 0.173060 3 H s - Vector 24 Occ=0.000000D+00 E= 8.260383D-01 - MO Center= 6.5D-02, -6.0D-01, -8.8D-03, r^2= 3.2D+00 + Vector 24 Occ=0.000000D+00 E= 8.243312D-01 + MO Center= 6.8D-02, -6.1D-01, -3.9D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.001719 1 C pz 33 -0.815954 6 Cl pz - 37 0.715212 6 Cl pz 7 0.477894 1 C px - 20 -0.461866 3 H s 19 -0.403214 3 H s - 5 -0.363756 1 C pz 32 -0.345025 6 Cl py - 8 0.340704 1 C py 31 -0.337389 6 Cl px + 9 0.997167 1 C pz 33 -0.824436 6 Cl pz + 37 0.723470 6 Cl pz 7 0.468750 1 C px + 20 -0.460431 3 H s 19 -0.400059 3 H s + 5 -0.361415 1 C pz 32 -0.342715 6 Cl py + 8 0.337679 1 C py 31 -0.334218 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.411065D-01 - MO Center= 2.3D-01, -8.3D-01, 1.7D-01, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.391246D-01 + MO Center= 2.4D-01, -8.5D-01, 1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.925611 6 Cl px 35 -0.830972 6 Cl px - 7 -0.697196 1 C px 33 -0.459315 6 Cl pz - 37 0.413563 6 Cl pz 3 0.306472 1 C px - 23 -0.302662 5 H s 9 0.297454 1 C pz - 21 0.288236 4 H s 27 -0.270396 6 Cl px + 31 0.934503 6 Cl px 35 -0.839799 6 Cl px + 7 -0.690410 1 C px 33 -0.455736 6 Cl pz + 37 0.410759 6 Cl pz 3 0.301616 1 C px + 23 -0.300057 5 H s 9 0.285878 1 C pz + 21 0.282816 4 H s 27 -0.272941 6 Cl px - Vector 26 Occ=0.000000D+00 E= 9.180087D-01 - MO Center= 1.7D-01, -6.8D-01, 8.9D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 9.162388D-01 + MO Center= 1.7D-01, -7.0D-01, 9.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.774543 1 C pz 37 -0.693375 6 Cl pz - 33 0.682540 6 Cl pz 32 -0.543274 6 Cl py - 36 0.518681 6 Cl py 35 -0.515563 6 Cl px - 31 0.510247 6 Cl px 7 0.481219 1 C px - 19 -0.404080 3 H s 5 -0.370241 1 C pz + 9 0.756836 1 C pz 37 -0.684389 6 Cl pz + 33 0.673458 6 Cl pz 32 -0.580905 6 Cl py + 36 0.557765 6 Cl py 35 -0.506228 6 Cl px + 31 0.500967 6 Cl px 7 0.459209 1 C px + 19 -0.401453 3 H s 5 -0.362797 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.318782D-01 - MO Center= 4.0D-03, 1.7D-01, 4.8D-02, r^2= 3.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.308961D-01 + MO Center= 1.7D-02, 1.3D-01, 2.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.118358 1 C px 3 -0.596655 1 C px - 35 -0.576633 6 Cl px 31 0.539678 6 Cl px - 23 0.473583 5 H s 9 -0.420833 1 C pz - 36 -0.352805 6 Cl py 32 0.343686 6 Cl py - 37 0.323174 6 Cl pz 33 -0.307379 6 Cl pz + 7 1.154380 1 C px 3 -0.607922 1 C px + 35 -0.552074 6 Cl px 31 0.515359 6 Cl px + 23 0.503254 5 H s 36 -0.479889 6 Cl py + 32 0.463527 6 Cl py 9 -0.256620 1 C pz + 37 0.250440 6 Cl pz 21 -0.242896 4 H s - Vector 28 Occ=0.000000D+00 E= 9.337052D-01 - MO Center= 4.2D-02, -5.2D-01, -2.8D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.321329D-01 + MO Center= 1.9D-02, -4.2D-01, -2.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.955799 1 C pz 36 -0.958231 6 Cl py - 32 0.914269 6 Cl py 5 -0.436010 1 C pz - 21 0.414870 4 H s 34 -0.409046 6 Cl s - 30 0.381385 6 Cl s 37 -0.339892 6 Cl pz - 33 0.317725 6 Cl pz 28 -0.258395 6 Cl py + 9 1.034322 1 C pz 36 -0.879872 6 Cl py + 32 0.837153 6 Cl py 5 -0.480839 1 C pz + 21 0.454932 4 H s 37 -0.400447 6 Cl pz + 34 -0.381037 6 Cl s 33 0.375292 6 Cl pz + 30 0.354257 6 Cl s 28 -0.236462 6 Cl py center of mass -------------- - x = 0.24629285 y = 0.31621995 z = 0.49243382 + x = 0.24631138 y = 0.31621002 z = 0.49242632 moments of inertia (a.u.) ------------------ - 898.116014653184 82.105796915653 -3.377909814915 - 82.105796915653 42.049099518159 -51.613690809367 - -3.377909814915 -51.613690809367 891.759044461705 + 898.165348321255 82.109790343990 -3.377101151830 + 82.109790343990 42.052661570131 -51.618375426451 + -3.377101151830 -51.618375426451 891.803276842270 Mulliken analysis of the total density -------------------------------------- @@ -12150,9 +11932,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 C 6 6.34 1.99 0.45 1.47 1.10 1.34 2 F 9 9.67 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.68 0.55 0.13 + 3 H 1 0.68 0.55 0.14 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 + 5 H 1 0.72 0.48 0.24 6 Cl 17 17.87 2.00 1.96 5.91 1.05 2.94 0.98 3.03 Multipole analysis of the density wrt the origin @@ -12162,19 +11944,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.804536 0.000000 7.616987 - 1 0 1 0 -0.159430 0.000000 11.904378 - 1 0 0 1 -1.488406 0.000000 15.553431 + 1 1 0 0 -0.802373 0.000000 7.617577 + 1 0 1 0 -0.149725 0.000000 11.903989 + 1 0 0 1 -1.490358 0.000000 15.553176 - 2 2 0 0 -19.785225 0.000000 13.595072 - 2 1 1 0 1.695286 0.000000 -37.553720 - 2 1 0 1 -0.259671 0.000000 5.734108 - 2 0 2 0 -46.168643 0.000000 425.764464 - 2 0 1 1 -3.185331 0.000000 28.421563 - 2 0 0 2 -20.597207 0.000000 22.434051 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.791350 0.000000 13.594901 + 2 1 1 0 1.697226 0.000000 -37.555579 + 2 1 0 1 -0.261075 0.000000 5.733649 + 2 0 2 0 -46.157887 0.000000 425.785836 + 2 0 1 1 -3.190725 0.000000 28.423324 + 2 0 0 2 -20.595303 0.000000 22.435762 NWChem Gradients Module ----------------------- @@ -12191,42 +11970,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.355870 1.663990 -0.311180 0.066550 0.043616 0.127679 - 2 F -0.018885 5.303719 1.175212 0.012884 0.016942 0.026700 - 3 H 0.437472 2.133231 1.150084 -0.086643 -0.026930 -0.155428 - 4 H 0.645517 1.360872 -2.030721 -0.003641 -0.019336 0.004353 - 5 H -2.237550 0.963539 -0.361442 0.011442 -0.017364 -0.003690 - 6 Cl 0.651573 -2.957098 0.475628 -0.000592 0.003072 0.000387 + 1 C -0.355799 1.664211 -0.311318 0.067668 0.042656 0.129516 + 2 F -0.018884 5.303775 1.175288 0.012819 0.016358 0.025698 + 3 H 0.437398 2.133120 1.149974 -0.086847 -0.026620 -0.155813 + 4 H 0.645486 1.360891 -2.030766 -0.003758 -0.019261 0.004346 + 5 H -2.237532 0.963475 -0.361214 0.011001 -0.017396 -0.003868 + 6 Cl 0.651587 -2.957220 0.475618 -0.000883 0.004264 0.000120 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 5 - neb: final energy -595.61697685748697 + neb: final energy -595.61741848572274 neb: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.38240882 1.50359158 -0.39326013 2.000 + 2 0.14094089 5.39247871 1.47339239 1.720 + 3 0.34277122 2.21241292 1.01313916 1.300 + 4 0.60767463 1.25992502 -2.12771565 1.300 + 5 -2.28524718 0.86614209 -0.46213707 1.300 + 6 0.69852578 -2.76629889 0.59416224 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.567 angstrom**2 + molecular volume = 67.432 angstrom**3 + G(cav/disp) = 1.403 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -12235,31 +12040,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38256738 1.50394497 -0.39338692 2.000 - 2 0.14104787 5.39244188 1.47361420 1.720 - 3 0.34279633 2.21264662 1.01318658 1.300 - 4 0.60769805 1.25979486 -2.12780718 1.300 - 5 -2.28527636 0.86616574 -0.46247344 1.300 - 6 0.69855801 -2.76674264 0.59444773 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 193 ) 193 - 2 ( 26, 446 ) 446 - 3 ( 7, 35 ) 35 - 4 ( 11, 148 ) 148 - 5 ( 14, 143 ) 143 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 107 - molecular surface = 91.078 angstrom**2 - molecular volume = 56.430 angstrom**3 - G(cav/disp) = 1.315 kcal/mol ...... end of -cosmo- initialization ...... @@ -12295,7 +12075,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 25.9s + Forming initial guess at 30.8s Loading old vectors from job with title : @@ -12303,7 +12083,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 25.9s + Starting SCF solution at 30.8s @@ -12317,286 +12097,275 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.898D+04 #integrals = 1.767D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.5901536040 3.44D-01 1.06D-01 25.5 - 2 -595.6055595740 1.66D-01 5.68D-02 25.6 - 3 -595.6070920337 6.68D-03 4.46D-03 25.7 - 4 -595.6071043094 8.29D-04 5.93D-04 25.8 - 5 -595.6071052473 1.46D-04 9.54D-05 25.9 - 6 -595.6071054648 2.36D-05 1.48D-05 26.0 - 7 -595.6071054101 2.30D-06 9.79D-07 26.0 - 8 -595.6071054514 3.11D-07 1.33D-07 26.1 + 1 -595.5903779995 3.44D-01 1.07D-01 30.9 + 2 -595.6058633824 1.67D-01 5.69D-02 31.0 + 3 -595.6074440712 6.89D-03 4.62D-03 31.1 + 4 -595.6074592103 8.65D-04 6.19D-04 31.3 + 5 -595.6074594673 1.55D-04 1.00D-04 31.5 + 6 -595.6074594775 2.90D-05 1.76D-05 31.8 + 7 -595.6074594804 5.49D-06 3.23D-06 32.0 + 8 -595.6074594806 1.06D-06 6.25D-07 32.1 + 9 -595.6074594949 1.94D-07 1.27D-07 32.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6071054514 - (electrostatic) solvation energy = 595.6071054514 (******** kcal/mol) + sol phase energy = -595.6074594949 + (electrostatic) solvation energy = 595.6074594949 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.607105451388 - One-electron energy = -1000.940590171372 - Two-electron energy = 318.459954985688 - Nuclear repulsion energy = 80.445419900431 - COSMO energy = 6.428109833865 + Total SCF energy = -595.607459494873 + One-electron energy = -1001.020220396176 + Two-electron energy = 318.470255637234 + Nuclear repulsion energy = 80.451912996622 + COSMO energy = 6.490592267448 - Time for solution = 0.7s + Time for solution = 1.4s Final eigenvalues ----------------- 1 - 1 -104.0212 - 2 -25.8549 - 3 -11.2477 - 4 -10.4105 - 5 -7.8738 - 6 -7.8724 - 7 -7.8724 - 8 -1.2760 - 9 -1.0171 - 10 -0.9457 - 11 -0.6752 - 12 -0.6213 - 13 -0.4205 - 14 -0.3988 - 15 -0.3975 - 16 -0.3814 - 17 -0.3771 - 18 -0.3471 - 19 0.1038 - 20 0.3028 - 21 0.3436 - 22 0.4578 - 23 0.7346 - 24 0.8153 - 25 0.8298 - 26 0.9126 - 27 0.9286 - 28 0.9311 + 1 -104.0231 + 2 -25.8562 + 3 -11.2490 + 4 -10.4124 + 5 -7.8756 + 6 -7.8743 + 7 -7.8743 + 8 -1.2772 + 9 -1.0190 + 10 -0.9473 + 11 -0.6768 + 12 -0.6227 + 13 -0.4222 + 14 -0.4007 + 15 -0.3995 + 16 -0.3828 + 17 -0.3783 + 18 -0.3485 + 19 0.1024 + 20 0.3019 + 21 0.3427 + 22 0.4563 + 23 0.7330 + 24 0.8134 + 25 0.8280 + 26 0.9108 + 27 0.9276 + 28 0.9294 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.275956D+00 + Vector 8 Occ=2.000000D+00 E=-1.277243D+00 MO Center= 7.3D-02, 2.8D+00, 7.7D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.819750 2 F s 10 -0.251849 2 F s - 11 0.230622 2 F s + 15 0.819792 2 F s 10 -0.251857 2 F s + 11 0.230623 2 F s - Vector 9 Occ=2.000000D+00 E=-1.017098D+00 - MO Center= 1.1D-01, -4.1D-01, 8.2D-02, r^2= 2.1D+00 + Vector 9 Occ=2.000000D+00 E=-1.018991D+00 + MO Center= 1.1D-01, -4.2D-01, 8.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416799 6 Cl s 6 0.407715 1 C s - 34 0.373548 6 Cl s 26 -0.338391 6 Cl s - 2 0.153936 1 C s + 30 0.417859 6 Cl s 6 0.406335 1 C s + 34 0.374788 6 Cl s 26 -0.339335 6 Cl s + 2 0.153298 1 C s - Vector 10 Occ=2.000000D+00 E=-9.456801D-01 - MO Center= 7.4D-02, -2.2D-01, 5.8D-02, r^2= 2.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.472751D-01 + MO Center= 7.1D-02, -2.1D-01, 5.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.462663 1 C s 34 -0.409771 6 Cl s - 30 -0.382024 6 Cl s 26 0.322338 6 Cl s - 2 0.183262 1 C s 1 -0.162818 1 C s + 6 0.464289 1 C s 34 -0.408771 6 Cl s + 30 -0.380758 6 Cl s 26 0.321326 6 Cl s + 2 0.183731 1 C s 1 -0.163306 1 C s - Vector 11 Occ=2.000000D+00 E=-6.752096D-01 - MO Center= -1.6D-01, 8.8D-01, -1.1D-01, r^2= 1.2D+00 + Vector 11 Occ=2.000000D+00 E=-6.768145D-01 + MO Center= -1.6D-01, 8.8D-01, -1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.352525 1 C pz 19 0.258479 3 H s - 9 0.249691 1 C pz 3 0.189457 1 C px - 4 0.160038 1 C py + 5 0.352065 1 C pz 19 0.258574 3 H s + 9 0.250472 1 C pz 3 0.190177 1 C px + 4 0.160351 1 C py - Vector 12 Occ=2.000000D+00 E=-6.213010D-01 + Vector 12 Occ=2.000000D+00 E=-6.226700D-01 MO Center= -2.9D-01, 6.8D-01, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.351878 1 C px 7 0.258927 1 C px - 21 0.233000 4 H s 23 -0.228616 5 H s - 5 -0.209608 1 C pz 22 0.165161 4 H s - 24 -0.161244 5 H s 9 -0.154390 1 C pz + 3 0.351520 1 C px 7 0.257755 1 C px + 21 0.233614 4 H s 23 -0.228419 5 H s + 5 -0.210511 1 C pz 22 0.164650 4 H s + 24 -0.161913 5 H s 9 -0.155503 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.204610D-01 - MO Center= 2.4D-01, -4.7D-01, 3.0D-01, r^2= 3.9D+00 + Vector 13 Occ=2.000000D+00 E=-4.221861D-01 + MO Center= 2.4D-01, -4.8D-01, 3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.457257 6 Cl py 36 0.436314 6 Cl py - 28 -0.217708 6 Cl py 8 -0.176949 1 C py - 17 0.177737 2 F py + 32 0.457633 6 Cl py 36 0.436685 6 Cl py + 28 -0.217877 6 Cl py 8 -0.176530 1 C py + 17 0.176418 2 F py - Vector 14 Occ=2.000000D+00 E=-3.987559D-01 + Vector 14 Occ=2.000000D+00 E=-4.006689D-01 MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.487505 6 Cl pz 37 0.484083 6 Cl pz - 31 0.268484 6 Cl px 35 0.266650 6 Cl px - 29 -0.230297 6 Cl pz + 33 0.502768 6 Cl pz 37 0.499383 6 Cl pz + 31 0.239859 6 Cl px 29 -0.237511 6 Cl pz + 35 0.238203 6 Cl px - Vector 15 Occ=2.000000D+00 E=-3.975164D-01 + Vector 15 Occ=2.000000D+00 E=-3.995209D-01 MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.489678 6 Cl px 35 0.485966 6 Cl px - 33 -0.281092 6 Cl pz 37 -0.278965 6 Cl pz - 27 -0.231149 6 Cl px + 31 0.504187 6 Cl px 35 0.500431 6 Cl px + 33 -0.252790 6 Cl pz 37 -0.251069 6 Cl pz + 27 -0.238010 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.813783D-01 - MO Center= 7.5D-02, 2.8D+00, 7.7D-01, r^2= 6.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.827847D-01 + MO Center= 7.5D-02, 2.8D+00, 7.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.546285 2 F px 12 0.439467 2 F px - 18 -0.315105 2 F pz 14 -0.253507 2 F pz + 16 0.550489 2 F px 12 0.442715 2 F px + 18 -0.308662 2 F pz 14 -0.248421 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.770543D-01 - MO Center= 8.1D-02, 2.7D+00, 7.6D-01, r^2= 9.2D-01 + Vector 17 Occ=2.000000D+00 E=-3.783460D-01 + MO Center= 8.1D-02, 2.7D+00, 7.6D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.452247 2 F pz 14 0.362360 2 F pz - 16 0.302327 2 F px 17 -0.291892 2 F py - 20 0.273912 3 H s 12 0.243771 2 F px - 13 -0.244497 2 F py 6 -0.222023 1 C s + 18 0.456643 2 F pz 14 0.365931 2 F pz + 16 0.295759 2 F px 17 -0.292456 2 F py + 20 0.273908 3 H s 13 -0.244949 2 F py + 12 0.238462 2 F px 6 -0.221896 1 C s - Vector 18 Occ=2.000000D+00 E=-3.470793D-01 + Vector 18 Occ=2.000000D+00 E=-3.484551D-01 MO Center= 1.3D-01, 1.9D+00, 6.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.488744 2 F py 13 0.393684 2 F py - 36 -0.285429 6 Cl py 18 0.262370 2 F pz - 32 -0.247305 6 Cl py 14 0.207351 2 F pz - 6 0.172114 1 C s + 17 0.489156 2 F py 13 0.394044 2 F py + 36 -0.284032 6 Cl py 18 0.263843 2 F pz + 32 -0.246020 6 Cl py 14 0.208631 2 F pz + 6 0.172268 1 C s - Vector 19 Occ=0.000000D+00 E= 1.038041D-01 + Vector 19 Occ=0.000000D+00 E= 1.024430D-01 MO Center= -1.3D-01, 6.4D-01, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.701989 1 C py 4 0.411603 1 C py - 36 0.348820 6 Cl py 32 0.215228 6 Cl py - 7 -0.187702 1 C px 9 -0.166465 1 C pz + 8 0.702514 1 C py 4 0.411699 1 C py + 36 0.348656 6 Cl py 32 0.215415 6 Cl py + 7 -0.188190 1 C px 9 -0.164417 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.027608D-01 - MO Center= -4.3D-01, 5.3D-01, -7.1D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.019007D-01 + MO Center= -4.3D-01, 5.3D-01, -7.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.074728 1 C s 22 -1.399487 4 H s - 24 -1.365760 5 H s 9 -0.569868 1 C pz - 8 -0.317259 1 C py 7 -0.265328 1 C px - 20 -0.227047 3 H s + 6 2.075613 1 C s 22 -1.391403 4 H s + 24 -1.372285 5 H s 9 -0.565484 1 C pz + 8 -0.316403 1 C py 7 -0.269981 1 C px + 20 -0.229281 3 H s - Vector 21 Occ=0.000000D+00 E= 3.435518D-01 - MO Center= -4.6D-01, 5.6D-01, -6.6D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.427382D-01 + MO Center= -4.5D-01, 5.7D-01, -6.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.542981 5 H s 22 1.507583 4 H s - 7 -1.219963 1 C px 9 0.701266 1 C pz - 3 -0.262164 1 C px 8 -0.166566 1 C py - 5 0.151160 1 C pz + 24 -1.535519 5 H s 22 1.514371 4 H s + 7 -1.217843 1 C px 9 0.704241 1 C pz + 3 -0.262401 1 C px 8 -0.164970 1 C py + 5 0.151815 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.577797D-01 + Vector 22 Occ=0.000000D+00 E= 4.563249D-01 MO Center= 2.7D-01, 1.2D+00, 6.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.952769 3 H s 6 -1.549903 1 C s - 9 -1.434274 1 C pz 7 -0.753070 1 C px - 8 -0.698329 1 C py 24 -0.482482 5 H s - 22 -0.449067 4 H s 15 -0.280966 2 F s - 17 0.246660 2 F py 5 -0.171402 1 C pz + 20 2.953505 3 H s 6 -1.549041 1 C s + 9 -1.435896 1 C pz 7 -0.753304 1 C px + 8 -0.699025 1 C py 24 -0.483060 5 H s + 22 -0.450371 4 H s 15 -0.280891 2 F s + 17 0.246595 2 F py 5 -0.170904 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.346353D-01 + Vector 23 Occ=0.000000D+00 E= 7.330213D-01 MO Center= 4.5D-01, -1.7D+00, 4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.728639 6 Cl s 34 -1.611646 6 Cl s - 26 -0.407520 6 Cl s 32 -0.346682 6 Cl py - 6 -0.324511 1 C s 36 0.306336 6 Cl py - 20 0.183767 3 H s + 30 1.730016 6 Cl s 34 -1.613263 6 Cl s + 26 -0.407775 6 Cl s 32 -0.345564 6 Cl py + 6 -0.324802 1 C s 36 0.304999 6 Cl py + 20 0.183704 3 H s - Vector 24 Occ=0.000000D+00 E= 8.153315D-01 - MO Center= 1.2D-01, -6.7D-01, 7.1D-02, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.133717D-01 + MO Center= 1.2D-01, -6.7D-01, 7.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.873534 1 C pz 33 -0.816644 6 Cl pz - 37 0.706505 6 Cl pz 8 0.432323 1 C py - 32 -0.430377 6 Cl py 20 -0.418058 3 H s - 7 0.402696 1 C px 36 0.392188 6 Cl py - 19 -0.390015 3 H s 31 -0.339825 6 Cl px + 9 0.877991 1 C pz 33 -0.824540 6 Cl pz + 37 0.713467 6 Cl pz 8 0.429354 1 C py + 32 -0.424174 6 Cl py 20 -0.415865 3 H s + 7 0.392042 1 C px 19 -0.388712 3 H s + 36 0.386367 6 Cl py 5 -0.328799 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.297736D-01 - MO Center= 2.6D-01, -8.5D-01, 2.1D-01, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.280462D-01 + MO Center= 2.6D-01, -8.6D-01, 2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.937680 6 Cl px 35 -0.839116 6 Cl px - 7 -0.628526 1 C px 33 -0.476279 6 Cl pz - 37 0.428604 6 Cl pz 3 0.290451 1 C px - 9 0.286047 1 C pz 23 -0.282715 5 H s - 21 0.275101 4 H s 27 -0.273572 6 Cl px + 31 0.946263 6 Cl px 35 -0.847336 6 Cl px + 7 -0.628508 1 C px 33 -0.465074 6 Cl pz + 37 0.418972 6 Cl pz 3 0.289032 1 C px + 23 -0.282946 5 H s 27 -0.276042 6 Cl px + 9 0.271508 1 C pz 21 0.270164 4 H s - Vector 26 Occ=0.000000D+00 E= 9.125531D-01 - MO Center= 1.9D-01, -7.4D-01, 1.3D-01, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 9.108008D-01 + MO Center= 1.8D-01, -7.5D-01, 1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.805700 6 Cl py 32 -0.720997 6 Cl py - 37 -0.666092 6 Cl pz 8 0.649901 1 C py - 33 0.620701 6 Cl pz 35 -0.527012 6 Cl px - 34 0.506787 6 Cl s 31 0.487390 6 Cl px - 9 0.439428 1 C pz 30 -0.433295 6 Cl s + 36 0.821876 6 Cl py 32 -0.735264 6 Cl py + 37 -0.669686 6 Cl pz 8 0.647220 1 C py + 33 0.623489 6 Cl pz 34 0.510823 6 Cl s + 35 -0.508571 6 Cl px 31 0.470147 6 Cl px + 9 0.442961 1 C pz 30 -0.436058 6 Cl s - Vector 27 Occ=0.000000D+00 E= 9.285854D-01 - MO Center= 7.1D-03, 2.5D-01, 1.7D-02, r^2= 3.4D+00 + Vector 27 Occ=0.000000D+00 E= 9.275622D-01 + MO Center= 1.1D-02, 2.6D-01, 1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.188422 1 C px 3 -0.628358 1 C px - 35 -0.609618 6 Cl px 31 0.543931 6 Cl px - 23 0.469118 5 H s 9 -0.428009 1 C pz - 21 -0.340546 4 H s 37 0.313501 6 Cl pz - 33 -0.280852 6 Cl pz 36 -0.260586 6 Cl py + 7 1.198374 1 C px 3 -0.633483 1 C px + 35 -0.618820 6 Cl px 31 0.551426 6 Cl px + 23 0.468558 5 H s 9 -0.416991 1 C pz + 21 -0.344669 4 H s 37 0.294900 6 Cl pz + 33 -0.263339 6 Cl pz 5 0.244962 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.310810D-01 - MO Center= -6.6D-02, -1.4D-01, -9.2D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.294216D-01 + MO Center= -6.5D-02, -1.4D-01, -9.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.221592 1 C pz 36 -0.812891 6 Cl py - 32 0.691189 6 Cl py 5 -0.561351 1 C pz - 34 -0.452104 6 Cl s 37 -0.451326 6 Cl pz - 7 0.440779 1 C px 33 0.412164 6 Cl pz - 30 0.381923 6 Cl s 21 0.377283 4 H s + 9 1.222931 1 C pz 36 -0.808392 6 Cl py + 32 0.687772 6 Cl py 5 -0.562356 1 C pz + 37 -0.457179 6 Cl pz 34 -0.446672 6 Cl s + 7 0.440692 1 C px 33 0.417450 6 Cl pz + 21 0.375592 4 H s 30 0.377316 6 Cl s center of mass -------------- - x = 0.30687341 y = 0.40755994 z = 0.61563910 + x = 0.30685491 y = 0.40773168 z = 0.61546093 moments of inertia (a.u.) ------------------ - 878.232203639692 69.127189189325 -7.353865065361 - 69.127189189325 53.590022881038 -68.199819439260 - -7.353865065361 -68.199819439260 861.553172483880 + 878.119575141784 69.122732351199 -7.345135945433 + 69.122732351199 53.575871105839 -68.216438611821 + -7.345135945433 -68.216438611821 861.448695215140 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.38 1.99 0.45 1.47 1.13 1.33 + 1 C 6 6.38 1.99 0.45 1.47 1.13 1.34 2 F 9 9.78 1.98 0.42 2.46 1.58 3.33 3 H 1 0.67 0.53 0.14 4 H 1 0.71 0.48 0.23 @@ -12610,19 +12379,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.938277 0.000000 9.514731 - 1 0 1 0 -1.342104 0.000000 14.859629 - 1 0 0 1 -1.984414 0.000000 19.430724 + 1 1 0 0 -0.933663 0.000000 9.514152 + 1 0 1 0 -1.339128 0.000000 14.865257 + 1 0 0 1 -1.984642 0.000000 19.425015 - 2 2 0 0 -19.620510 0.000000 15.062208 - 2 1 1 0 0.707355 0.000000 -29.918610 - 2 1 0 1 -0.491853 0.000000 9.944121 - 2 0 2 0 -48.126619 0.000000 412.642800 - 2 0 1 1 -5.411695 0.000000 39.168635 - 2 0 0 2 -21.323705 0.000000 32.247619 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.621279 0.000000 15.060264 + 2 1 1 0 0.711556 0.000000 -29.914735 + 2 1 0 1 -0.494106 0.000000 9.937321 + 2 0 2 0 -48.116066 0.000000 412.597512 + 2 0 1 1 -5.419533 0.000000 39.178046 + 2 0 0 2 -21.318438 0.000000 32.234572 NWChem Gradients Module ----------------------- @@ -12639,42 +12405,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.382567 1.503945 -0.393387 0.060078 0.107400 0.130990 - 2 F 0.141048 5.392442 1.473614 0.004961 0.005716 0.010710 - 3 H 0.342796 2.212647 1.013187 -0.074247 -0.073870 -0.146403 - 4 H 0.607698 1.259795 -2.127807 -0.002452 -0.016734 0.005413 - 5 H -2.285276 0.866166 -0.462473 0.010781 -0.015474 -0.001624 - 6 Cl 0.698558 -2.766743 0.594448 0.000878 -0.007038 0.000913 + 1 C -0.382409 1.503592 -0.393260 0.060788 0.106451 0.132407 + 2 F 0.140941 5.392479 1.473392 0.005431 0.004505 0.009901 + 3 H 0.342771 2.212413 1.013139 -0.074865 -0.073476 -0.146990 + 4 H 0.607675 1.259925 -2.127716 -0.002738 -0.016699 0.005373 + 5 H -2.285247 0.866142 -0.462137 0.010667 -0.015411 -0.001764 + 6 Cl 0.698526 -2.766299 0.594162 0.000716 -0.005370 0.001074 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 6 - neb: final energy -595.60710545138795 + neb: final energy -595.60745949487284 neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.40907197 1.34530110 -0.47460616 2.000 + 2 0.30117993 5.48012126 1.77182126 1.720 + 3 0.24760166 2.29062508 0.87510934 1.300 + 4 0.56953967 1.15852509 -2.22447409 1.300 + 5 -2.33258343 0.76845859 -0.56331363 1.300 + 6 0.74559065 -2.57477968 0.71304424 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 105.484 angstrom**2 + molecular volume = 65.446 angstrom**3 + G(cav/disp) = 1.387 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -12683,31 +12475,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.40932159 1.34688305 -0.47532201 2.000 - 2 0.30145669 5.48014072 1.77266268 1.720 - 3 0.24751527 2.29107362 0.87499715 1.300 - 4 0.56954971 1.15818260 -2.22485980 1.300 - 5 -2.33265202 0.76835166 -0.56375717 1.300 - 6 0.74570845 -2.57638022 0.71386012 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 192 ) 192 - 2 ( 28, 461 ) 461 - 3 ( 5, 19 ) 19 - 4 ( 12, 149 ) 149 - 5 ( 14, 149 ) 149 - 6 ( 27, 466 ) 466 - number of -cosmo- surface points = 108 - molecular surface = 90.830 angstrom**2 - molecular volume = 56.240 angstrom**3 - G(cav/disp) = 1.314 kcal/mol ...... end of -cosmo- initialization ...... @@ -12743,7 +12510,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 27.1s + Forming initial guess at 32.4s Loading old vectors from job with title : @@ -12751,7 +12518,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 27.1s + Starting SCF solution at 32.5s @@ -12765,277 +12532,266 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.882D+04 #integrals = 1.762D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6017755902 3.18D-01 1.01D-01 26.7 - 2 -595.6156580303 1.44D-01 4.26D-02 26.8 - 3 -595.6165620054 1.36D-02 6.70D-03 26.9 - 4 -595.6166237729 1.39D-03 1.07D-03 27.0 - 5 -595.6166252244 2.90D-04 2.42D-04 27.0 - 6 -595.6166256319 6.07D-05 5.09D-05 27.1 - 7 -595.6166257010 1.26D-05 1.03D-05 27.2 - 8 -595.6166257844 7.18D-07 5.61D-07 27.3 + 1 -595.6025991759 3.19D-01 1.03D-01 32.5 + 2 -595.6166586732 1.44D-01 4.26D-02 32.6 + 3 -595.6175782590 1.36D-02 6.61D-03 32.7 + 4 -595.6176378808 1.45D-03 1.14D-03 32.8 + 5 -595.6176386194 3.14D-04 2.63D-04 33.1 + 6 -595.6176386516 6.95D-05 5.88D-05 33.3 + 7 -595.6176386565 1.54D-05 1.30D-05 33.5 + 8 -595.6176386600 3.39D-06 2.87D-06 33.6 + 9 -595.6176386567 7.67D-07 6.58D-07 33.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6166257844 - (electrostatic) solvation energy = 595.6166257844 (******** kcal/mol) + sol phase energy = -595.6176386567 + (electrostatic) solvation energy = 595.6176386567 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.616625784406 - One-electron energy = -1001.522370291041 - Two-electron energy = 318.740895755765 - Nuclear repulsion energy = 80.765106356350 - COSMO energy = 6.399742394520 + Total SCF energy = -595.617638656715 + One-electron energy = -1001.633395066327 + Two-electron energy = 318.766576312772 + Nuclear repulsion energy = 80.791627249876 + COSMO energy = 6.457552846966 - Time for solution = 0.7s + Time for solution = 1.3s Final eigenvalues ----------------- 1 - 1 -104.0433 - 2 -25.8175 - 3 -11.2390 - 4 -10.4331 - 5 -7.8965 - 6 -7.8945 - 7 -7.8945 - 8 -1.2450 - 9 -1.0375 - 10 -0.9419 - 11 -0.6626 - 12 -0.6180 - 13 -0.4334 - 14 -0.4141 - 15 -0.4124 - 16 -0.3527 - 17 -0.3503 - 18 -0.3341 - 19 0.1087 - 20 0.3031 - 21 0.3430 - 22 0.4925 - 23 0.7311 - 24 0.8080 - 25 0.8212 - 26 0.8935 - 27 0.9303 - 28 0.9321 + 1 -104.0448 + 2 -25.8198 + 3 -11.2399 + 4 -10.4346 + 5 -7.8980 + 6 -7.8961 + 7 -7.8960 + 8 -1.2475 + 9 -1.0390 + 10 -0.9430 + 11 -0.6635 + 12 -0.6189 + 13 -0.4350 + 14 -0.4155 + 15 -0.4141 + 16 -0.3552 + 17 -0.3527 + 18 -0.3365 + 19 0.1078 + 20 0.3024 + 21 0.3423 + 22 0.4915 + 23 0.7299 + 24 0.8070 + 25 0.8198 + 26 0.8919 + 27 0.9296 + 28 0.9311 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.245031D+00 + Vector 8 Occ=2.000000D+00 E=-1.247518D+00 MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.823814 2 F s 10 -0.252387 2 F s - 11 0.229329 2 F s + 15 0.823889 2 F s 10 -0.252396 2 F s + 11 0.229305 2 F s - Vector 9 Occ=2.000000D+00 E=-1.037485D+00 + Vector 9 Occ=2.000000D+00 E=-1.038966D+00 MO Center= 1.7D-01, -6.1D-01, 1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.460524 6 Cl s 34 0.402780 6 Cl s - 6 0.369980 1 C s 26 -0.371801 6 Cl s + 30 0.461373 6 Cl s 34 0.403809 6 Cl s + 26 -0.372557 6 Cl s 6 0.368563 1 C s - Vector 10 Occ=2.000000D+00 E=-9.419404D-01 - MO Center= 1.5D-03, 1.7D-02, -1.9D-02, r^2= 2.3D+00 + Vector 10 Occ=2.000000D+00 E=-9.430186D-01 + MO Center= -1.1D-03, 2.3D-02, -2.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.521910 1 C s 34 -0.369683 6 Cl s - 30 -0.339107 6 Cl s 26 0.284861 6 Cl s - 2 0.193191 1 C s 1 -0.177238 1 C s + 6 0.523056 1 C s 34 -0.368543 6 Cl s + 30 -0.337942 6 Cl s 26 0.283867 6 Cl s + 2 0.193451 1 C s 1 -0.177559 1 C s - Vector 11 Occ=2.000000D+00 E=-6.626159D-01 + Vector 11 Occ=2.000000D+00 E=-6.634991D-01 MO Center= -1.8D-01, 8.1D-01, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.338031 1 C pz 19 0.257299 3 H s - 9 0.253962 1 C pz 4 0.193765 1 C py - 3 0.177323 1 C px + 5 0.337666 1 C pz 19 0.257328 3 H s + 9 0.253488 1 C pz 4 0.193898 1 C py + 3 0.177599 1 C px - Vector 12 Occ=2.000000D+00 E=-6.180024D-01 + Vector 12 Occ=2.000000D+00 E=-6.189284D-01 MO Center= -3.0D-01, 5.9D-01, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.347042 1 C px 7 0.260149 1 C px - 21 0.231289 4 H s 23 -0.225816 5 H s - 5 -0.207386 1 C pz 22 0.165232 4 H s - 24 -0.161388 5 H s 9 -0.155667 1 C pz + 3 0.346832 1 C px 7 0.258947 1 C px + 21 0.231593 4 H s 23 -0.225662 5 H s + 5 -0.207657 1 C pz 22 0.164693 4 H s + 24 -0.162479 5 H s 9 -0.156835 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.334433D-01 - MO Center= 2.7D-01, -8.4D-01, 2.8D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-4.349881D-01 + MO Center= 2.7D-01, -8.3D-01, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.483273 6 Cl py 36 0.448932 6 Cl py - 28 -0.229741 6 Cl py 8 -0.171334 1 C py + 32 0.482847 6 Cl py 36 0.447874 6 Cl py + 28 -0.229504 6 Cl py 8 -0.171576 1 C py - Vector 14 Occ=2.000000D+00 E=-4.140697D-01 + Vector 14 Occ=2.000000D+00 E=-4.154813D-01 MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.488428 6 Cl pz 37 0.470352 6 Cl pz - 31 0.271490 6 Cl px 35 0.261708 6 Cl px - 29 -0.229237 6 Cl pz + 33 0.508716 6 Cl pz 37 0.489695 6 Cl pz + 29 -0.238728 6 Cl pz 31 0.234199 6 Cl px + 35 0.225411 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.123809D-01 + Vector 15 Occ=2.000000D+00 E=-4.140871D-01 MO Center= 3.8D-01, -1.3D+00, 3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.496145 6 Cl px 35 0.477480 6 Cl px - 33 -0.291730 6 Cl pz 37 -0.280564 6 Cl pz - 27 -0.232605 6 Cl px + 31 0.514416 6 Cl px 35 0.495305 6 Cl px + 33 -0.254808 6 Cl pz 37 -0.245382 6 Cl pz + 27 -0.241200 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.526955D-01 + Vector 16 Occ=2.000000D+00 E=-3.552494D-01 MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.559539 2 F px 12 0.444529 2 F px - 18 -0.307982 2 F pz 14 -0.244827 2 F pz + 16 0.566952 2 F px 12 0.450234 2 F px + 18 -0.294868 2 F pz 14 -0.234475 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.502526D-01 + Vector 17 Occ=2.000000D+00 E=-3.527480D-01 MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.502560 2 F pz 14 0.396191 2 F pz - 16 0.308590 2 F px 12 0.244580 2 F px - 17 -0.236751 2 F py 20 0.201033 3 H s - 13 -0.196665 2 F py + 18 0.510464 2 F pz 14 0.402432 2 F pz + 16 0.295756 2 F px 17 -0.236484 2 F py + 12 0.234305 2 F px 20 0.199366 3 H s + 13 -0.196398 2 F py - Vector 18 Occ=2.000000D+00 E=-3.340732D-01 + Vector 18 Occ=2.000000D+00 E=-3.364635D-01 MO Center= 1.6D-01, 2.6D+00, 8.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.542709 2 F py 13 0.441021 2 F py - 6 0.278399 1 C s 20 -0.268009 3 H s - 18 0.239044 2 F pz 14 0.191838 2 F pz - 9 0.161460 1 C pz 36 -0.153473 6 Cl py + 17 0.543075 2 F py 13 0.441321 2 F py + 6 0.278290 1 C s 20 -0.267702 3 H s + 18 0.238757 2 F pz 14 0.191638 2 F pz + 9 0.161397 1 C pz 36 -0.153908 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.087380D-01 + Vector 19 Occ=0.000000D+00 E= 1.078082D-01 MO Center= -9.9D-02, 3.5D-01, -1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.739535 1 C py 36 0.447361 6 Cl py - 4 0.379720 1 C py 32 0.247407 6 Cl py - 7 -0.216320 1 C px 9 -0.209532 1 C pz - 34 0.199153 6 Cl s 6 -0.185942 1 C s + 8 0.740803 1 C py 36 0.448771 6 Cl py + 4 0.379297 1 C py 32 0.247623 6 Cl py + 7 -0.216767 1 C px 9 -0.208604 1 C pz + 34 0.200605 6 Cl s 6 -0.188756 1 C s - Vector 20 Occ=0.000000D+00 E= 3.030735D-01 + Vector 20 Occ=0.000000D+00 E= 3.023634D-01 MO Center= -4.7D-01, 4.8D-01, -7.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.047128 1 C s 22 -1.388873 4 H s - 24 -1.387345 5 H s 9 -0.614675 1 C pz - 7 -0.314318 1 C px 8 -0.267214 1 C py - 20 -0.165694 3 H s + 6 2.048620 1 C s 22 -1.385724 4 H s + 24 -1.389488 5 H s 9 -0.613183 1 C pz + 7 -0.315129 1 C px 8 -0.265382 1 C py + 20 -0.167775 3 H s - Vector 21 Occ=0.000000D+00 E= 3.430329D-01 + Vector 21 Occ=0.000000D+00 E= 3.422720D-01 MO Center= -4.6D-01, 5.1D-01, -7.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.523822 4 H s 24 -1.529101 5 H s - 7 -1.231476 1 C px 9 0.709408 1 C pz - 3 -0.256259 1 C px 8 -0.163349 1 C py + 22 1.526060 4 H s 24 -1.526994 5 H s + 7 -1.231075 1 C px 9 0.710153 1 C pz + 3 -0.256346 1 C px 8 -0.163169 1 C py - Vector 22 Occ=0.000000D+00 E= 4.925294D-01 + Vector 22 Occ=0.000000D+00 E= 4.914988D-01 MO Center= 2.0D-01, 1.2D+00, 5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.889601 3 H s 6 -1.530334 1 C s - 9 -1.354091 1 C pz 8 -0.879515 1 C py - 7 -0.674105 1 C px 24 -0.443922 5 H s - 22 -0.417889 4 H s 15 -0.323120 2 F s - 17 0.304931 2 F py 5 -0.171768 1 C pz + 20 2.889269 3 H s 6 -1.529535 1 C s + 9 -1.354016 1 C pz 8 -0.879689 1 C py + 7 -0.673459 1 C px 24 -0.444283 5 H s + 22 -0.418266 4 H s 15 -0.323026 2 F s + 17 0.304620 2 F py 5 -0.171693 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.311246D-01 + Vector 23 Occ=0.000000D+00 E= 7.298566D-01 MO Center= 4.9D-01, -1.6D+00, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.713065 6 Cl s 34 -1.623548 6 Cl s - 26 -0.398595 6 Cl s 32 -0.389167 6 Cl py - 36 0.320755 6 Cl py 6 -0.300822 1 C s - 20 0.195433 3 H s 8 -0.151990 1 C py + 30 1.713845 6 Cl s 34 -1.624958 6 Cl s + 26 -0.398662 6 Cl s 32 -0.389080 6 Cl py + 36 0.319949 6 Cl py 6 -0.300311 1 C s + 20 0.195187 3 H s 8 -0.152977 1 C py - Vector 24 Occ=0.000000D+00 E= 8.080010D-01 - MO Center= 1.9D-01, -7.2D-01, 1.6D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.069558D-01 + MO Center= 1.9D-01, -7.3D-01, 1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.816862 6 Cl pz 9 -0.696602 1 C pz - 37 -0.698322 6 Cl pz 32 0.516162 6 Cl py - 8 -0.493172 1 C py 36 -0.491859 6 Cl py - 19 0.368488 3 H s 20 0.347621 3 H s - 31 0.344000 6 Cl px 7 -0.306766 1 C px + 33 0.829850 6 Cl pz 37 -0.710109 6 Cl pz + 9 -0.699371 1 C pz 32 0.512804 6 Cl py + 8 -0.489732 1 C py 36 -0.489429 6 Cl py + 19 0.366876 3 H s 20 0.345442 3 H s + 31 0.322115 6 Cl px 7 -0.290448 1 C px - Vector 25 Occ=0.000000D+00 E= 8.211547D-01 - MO Center= 2.9D-01, -9.1D-01, 2.7D-01, r^2= 2.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.197646D-01 + MO Center= 3.0D-01, -9.2D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.964716 6 Cl px 35 -0.867238 6 Cl px - 7 -0.517311 1 C px 33 -0.503911 6 Cl pz - 37 0.456401 6 Cl pz 27 -0.280585 6 Cl px - 3 0.254297 1 C px 9 0.253070 1 C pz - 23 -0.253782 5 H s 21 0.250202 4 H s + 31 0.976630 6 Cl px 35 -0.878282 6 Cl px + 7 -0.518625 1 C px 33 -0.484090 6 Cl pz + 37 0.439424 6 Cl pz 27 -0.284021 6 Cl px + 3 0.253339 1 C px 23 -0.254411 5 H s + 21 0.244169 4 H s 9 0.232634 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.935054D-01 - MO Center= 1.3D-01, -5.8D-01, 8.8D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 8.919148D-01 + MO Center= 1.3D-01, -5.8D-01, 8.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.956191 6 Cl py 8 0.852013 1 C py - 34 0.792379 6 Cl s 32 -0.740752 6 Cl py - 37 -0.666217 6 Cl pz 30 -0.608666 6 Cl s - 33 0.576483 6 Cl pz 35 -0.516357 6 Cl px - 31 0.437606 6 Cl px 4 -0.370972 1 C py + 36 0.961774 6 Cl py 8 0.852397 1 C py + 34 0.795181 6 Cl s 32 -0.744110 6 Cl py + 37 -0.668543 6 Cl pz 30 -0.609563 6 Cl s + 33 0.578021 6 Cl pz 35 -0.508511 6 Cl px + 31 0.429953 6 Cl px 4 -0.371928 1 C py - Vector 27 Occ=0.000000D+00 E= 9.303326D-01 - MO Center= 1.3D-02, 3.2D-01, -3.9D-02, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.295831D-01 + MO Center= -3.6D-02, 3.3D-01, -4.0D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.267144 1 C px 3 -0.662397 1 C px - 35 -0.617081 6 Cl px 31 0.510760 6 Cl px - 23 0.481024 5 H s 9 -0.395149 1 C pz - 21 -0.364684 4 H s 37 0.256516 6 Cl pz - 5 0.229443 1 C pz 36 -0.213442 6 Cl py + 7 1.165122 1 C px 9 -0.640701 1 C pz + 3 -0.614969 1 C px 35 -0.596666 6 Cl px + 31 0.490153 6 Cl px 23 0.439266 5 H s + 21 -0.425458 4 H s 5 0.343611 1 C pz + 37 0.342622 6 Cl pz 33 -0.284888 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.320617D-01 - MO Center= -1.1D-01, 7.1D-03, -9.6D-02, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 9.310994D-01 + MO Center= -6.6D-02, 7.9D-03, -1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.358474 1 C pz 36 -0.662650 6 Cl py - 5 -0.634199 1 C pz 37 -0.525361 6 Cl pz - 32 0.518831 6 Cl py 7 0.448326 1 C px - 33 0.449040 6 Cl pz 34 -0.370649 6 Cl s - 19 -0.349744 3 H s 21 0.350336 4 H s + 9 1.262469 1 C pz 36 -0.686505 6 Cl py + 7 0.678824 1 C px 5 -0.580448 1 C pz + 32 0.538199 6 Cl py 37 -0.469441 6 Cl pz + 33 0.401846 6 Cl pz 34 -0.374572 6 Cl s + 19 -0.358521 3 H s 3 -0.319672 1 C px center of mass -------------- - x = 0.36765023 y = 0.49911143 z = 0.73934814 + x = 0.36755985 y = 0.49964217 z = 0.73884116 moments of inertia (a.u.) ------------------ - 863.090798526341 55.642712005766 -12.615482585638 - 55.642712005766 68.328141438163 -86.090660166162 - -12.615482585638 -86.090660166162 834.222279083147 + 862.653792788043 55.617767496911 -12.588929878146 + 55.617767496911 68.264807732924 -86.126626304016 + -12.588929878146 -86.126626304016 833.833668099444 Mulliken analysis of the total density -------------------------------------- @@ -13056,19 +12812,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.031819 0.000000 11.418637 - 1 0 1 0 -2.325301 0.000000 17.821709 - 1 0 0 1 -2.366854 0.000000 23.324034 + 1 1 0 0 -1.025888 0.000000 11.415787 + 1 0 1 0 -2.333910 0.000000 17.839252 + 1 0 0 1 -2.365531 0.000000 23.307828 - 2 2 0 0 -19.578590 0.000000 17.103445 - 2 1 1 0 -0.364792 0.000000 -21.666087 - 2 1 0 1 -0.813133 0.000000 15.290879 - 2 0 2 0 -49.092622 0.000000 401.194310 - 2 0 1 1 -7.524945 0.000000 51.317498 - 2 0 0 2 -22.257962 0.000000 44.333163 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.580953 0.000000 17.097443 + 2 1 1 0 -0.360462 0.000000 -21.648370 + 2 1 0 1 -0.812301 0.000000 15.269215 + 2 0 2 0 -49.103019 0.000000 401.025581 + 2 0 1 1 -7.531347 0.000000 51.340943 + 2 0 0 2 -22.253982 0.000000 44.280430 NWChem Gradients Module ----------------------- @@ -13085,42 +12838,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.409322 1.346883 -0.475322 0.041540 0.127324 0.103377 - 2 F 0.301457 5.480141 1.772663 0.000609 0.004833 0.002312 - 3 H 0.247515 2.291074 0.874997 -0.052194 -0.093465 -0.113296 - 4 H 0.569550 1.158183 -2.224860 -0.001496 -0.012654 0.005657 - 5 H -2.332652 0.768352 -0.563757 0.009224 -0.012443 -0.000371 - 6 Cl 0.745708 -2.576380 0.713860 0.002317 -0.013594 0.002320 + 1 C -0.409072 1.345301 -0.474606 0.044211 0.126247 0.104829 + 2 F 0.301180 5.480121 1.771821 0.000733 0.003619 0.002229 + 3 H 0.247602 2.290625 0.875109 -0.052457 -0.093014 -0.113494 + 4 H 0.569540 1.158525 -2.224474 -0.002254 -0.012545 0.005214 + 5 H -2.332583 0.768459 -0.563314 0.008890 -0.011866 -0.000102 + 6 Cl 0.745591 -2.574780 0.713044 0.000876 -0.012440 0.001324 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 7 - neb: final energy -595.61662578440621 + neb: final energy -595.61763865671469 neb: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.43600426 1.18799873 -0.55623419 2.000 + 2 0.46149487 5.56798987 2.07053246 1.720 + 3 0.15247724 2.36801235 0.73693174 1.300 + 4 0.53137337 1.05698791 -2.32129302 1.300 + 5 -2.37990568 0.67064986 -0.66457037 1.300 + 6 0.79282098 -2.38338728 0.83221434 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.851 angstrom**2 + molecular volume = 64.835 angstrom**3 + G(cav/disp) = 1.384 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -13129,31 +12908,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.43628685 1.19022393 -0.55726322 2.000 - 2 0.46185406 5.56804471 2.07169347 1.720 - 3 0.15232613 2.36855428 0.73672561 1.300 - 4 0.53137337 1.05654192 -2.32183198 1.300 - 5 -2.37999292 0.67046776 -0.66503608 1.300 - 6 0.79298274 -2.38558117 0.83329316 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 28, 477 ) 477 - 3 ( 3, 4 ) 4 - 4 ( 13, 157 ) 157 - 5 ( 14, 150 ) 150 - 6 ( 26, 455 ) 455 - number of -cosmo- surface points = 107 - molecular surface = 90.966 angstrom**2 - molecular volume = 56.276 angstrom**3 - G(cav/disp) = 1.315 kcal/mol ...... end of -cosmo- initialization ...... @@ -13189,7 +12943,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 28.3s + Forming initial guess at 34.0s Loading old vectors from job with title : @@ -13197,7 +12951,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 28.3s + Starting SCF solution at 34.0s @@ -13210,281 +12964,270 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.832D+04 #integrals = 1.748D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6226911240 2.99D-01 8.74D-02 27.9 - 2 -595.6345798125 3.61D-02 1.47D-02 28.0 - 3 -595.6348317337 4.24D-03 3.62D-03 28.1 - 4 -595.6348405212 9.03D-04 7.98D-04 28.2 - 5 -595.6348409624 2.02D-04 1.79D-04 28.2 - 6 -595.6348414505 4.32D-05 3.80D-05 28.3 - 7 -595.6348413351 9.41D-06 8.16D-06 28.4 - 8 -595.6348414113 2.52D-07 1.80D-07 28.5 + 1 -595.6229441323 2.99D-01 8.74D-02 34.0 + 2 -595.6347834528 3.61D-02 1.53D-02 34.1 + 3 -595.6350282168 4.43D-03 3.80D-03 34.2 + 4 -595.6350344875 9.64D-04 8.54D-04 34.4 + 5 -595.6350347900 2.17D-04 1.93D-04 34.6 + 6 -595.6350348068 4.90D-05 4.35D-05 34.8 + 7 -595.6350348062 1.11D-05 9.82D-06 35.0 + 8 -595.6350348042 2.51D-06 2.23D-06 35.1 + 9 -595.6350348096 5.51D-07 4.92D-07 35.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6348414113 - (electrostatic) solvation energy = 595.6348414113 (******** kcal/mol) + sol phase energy = -595.6350348096 + (electrostatic) solvation energy = 595.6350348096 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.634841411301 - One-electron energy = -1002.130601003443 - Two-electron energy = 318.964956956619 - Nuclear repulsion energy = 81.096747342851 - COSMO energy = 6.434055292672 + Total SCF energy = -595.635034809592 + One-electron energy = -1002.236000932939 + Two-electron energy = 319.000709147271 + Nuclear repulsion energy = 81.136754270098 + COSMO energy = 6.463502705978 - Time for solution = 0.7s + Time for solution = 1.3s Final eigenvalues ----------------- 1 - 1 -104.0606 - 2 -25.8086 - 3 -11.2313 - 4 -10.4513 - 5 -7.9148 - 6 -7.9123 - 7 -7.9123 - 8 -1.2359 - 9 -1.0575 - 10 -0.9338 - 11 -0.6446 - 12 -0.6132 - 13 -0.4531 - 14 -0.4259 - 15 -0.4240 - 16 -0.3455 - 17 -0.3448 - 18 -0.3307 - 19 0.1250 - 20 0.3043 - 21 0.3428 - 22 0.4958 - 23 0.7291 - 24 0.8060 - 25 0.8148 - 26 0.8770 - 27 0.9352 - 28 0.9367 + 1 -104.0618 + 2 -25.8092 + 3 -11.2321 + 4 -10.4524 + 5 -7.9160 + 6 -7.9134 + 7 -7.9134 + 8 -1.2366 + 9 -1.0589 + 10 -0.9346 + 11 -0.6451 + 12 -0.6144 + 13 -0.4543 + 14 -0.4270 + 15 -0.4250 + 16 -0.3463 + 17 -0.3455 + 18 -0.3313 + 19 0.1246 + 20 0.3031 + 21 0.3417 + 22 0.4955 + 23 0.7283 + 24 0.8052 + 25 0.8139 + 26 0.8760 + 27 0.9340 + 28 0.9358 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.235937D+00 + Vector 8 Occ=2.000000D+00 E=-1.236619D+00 MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.826335 2 F s 10 -0.252897 2 F s - 11 0.229423 2 F s + 15 0.826405 2 F s 10 -0.252904 2 F s + 11 0.229404 2 F s - Vector 9 Occ=2.000000D+00 E=-1.057547D+00 + Vector 9 Occ=2.000000D+00 E=-1.058856D+00 MO Center= 2.1D-01, -6.7D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.484337 6 Cl s 34 0.411236 6 Cl s - 26 -0.388763 6 Cl s 6 0.345880 1 C s + 30 0.484340 6 Cl s 34 0.410840 6 Cl s + 26 -0.388701 6 Cl s 6 0.346149 1 C s - Vector 10 Occ=2.000000D+00 E=-9.337875D-01 - MO Center= -4.9D-02, 1.2D-01, -8.7D-02, r^2= 2.2D+00 + Vector 10 Occ=2.000000D+00 E=-9.345833D-01 + MO Center= -5.0D-02, 1.1D-01, -8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.555767 1 C s 34 -0.348655 6 Cl s - 30 -0.314260 6 Cl s 26 0.262338 6 Cl s - 2 0.192104 1 C s 1 -0.182915 1 C s + 6 0.555965 1 C s 34 -0.348868 6 Cl s + 30 -0.314455 6 Cl s 26 0.262445 6 Cl s + 2 0.191905 1 C s 1 -0.182860 1 C s - Vector 11 Occ=2.000000D+00 E=-6.445808D-01 - MO Center= -1.8D-01, 7.5D-01, -1.7D-01, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.450687D-01 + MO Center= -1.8D-01, 7.5D-01, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.317088 1 C pz 19 0.254232 3 H s - 9 0.250235 1 C pz 4 0.218645 1 C py - 8 0.170514 1 C py 3 0.161708 1 C px + 5 0.316532 1 C pz 19 0.254021 3 H s + 9 0.250121 1 C pz 4 0.218793 1 C py + 8 0.170964 1 C py 3 0.162681 1 C px - Vector 12 Occ=2.000000D+00 E=-6.132000D-01 + Vector 12 Occ=2.000000D+00 E=-6.144472D-01 MO Center= -3.1D-01, 5.0D-01, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.340858 1 C px 7 0.263475 1 C px - 21 0.227337 4 H s 23 -0.221512 5 H s - 5 -0.202937 1 C pz 22 0.163508 4 H s - 24 -0.159481 5 H s 9 -0.157136 1 C pz + 3 0.340060 1 C px 7 0.262486 1 C px + 21 0.227748 4 H s 23 -0.221128 5 H s + 5 -0.203588 1 C pz 22 0.163541 4 H s + 24 -0.160268 5 H s 9 -0.158582 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.530704D-01 + Vector 13 Occ=2.000000D+00 E=-4.543190D-01 MO Center= 2.7D-01, -8.0D-01, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.466110 6 Cl py 36 0.408320 6 Cl py - 28 -0.220908 6 Cl py 8 -0.182993 1 C py - 4 -0.159629 1 C py + 32 0.465251 6 Cl py 36 0.406661 6 Cl py + 28 -0.220476 6 Cl py 8 -0.184059 1 C py + 4 -0.160328 1 C py - Vector 14 Occ=2.000000D+00 E=-4.259408D-01 + Vector 14 Occ=2.000000D+00 E=-4.269559D-01 MO Center= 4.1D-01, -1.2D+00, 4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.471621 6 Cl pz 37 0.442382 6 Cl pz - 31 0.268353 6 Cl px 35 0.252100 6 Cl px - 29 -0.220072 6 Cl pz 32 0.213919 6 Cl py - 36 0.200732 6 Cl py + 33 0.481360 6 Cl pz 37 0.451470 6 Cl pz + 31 0.251135 6 Cl px 35 0.235706 6 Cl px + 29 -0.224596 6 Cl pz 32 0.213453 6 Cl py + 36 0.199985 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.239546D-01 + Vector 15 Occ=2.000000D+00 E=-4.249713D-01 MO Center= 3.9D-01, -1.2D+00, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.494854 6 Cl px 35 0.464946 6 Cl px - 33 -0.304296 6 Cl pz 37 -0.285674 6 Cl pz - 27 -0.230700 6 Cl px + 31 0.503365 6 Cl px 35 0.472804 6 Cl px + 33 -0.288524 6 Cl pz 37 -0.270775 6 Cl pz + 27 -0.234647 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.455008D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.463493D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631555 2 F px 12 0.500240 2 F px + 16 0.587475 2 F px 12 0.465310 2 F px + 18 -0.260655 2 F pz 14 -0.206752 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.448227D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 + Vector 17 Occ=2.000000D+00 E=-3.455462D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.580079 2 F pz 14 0.458206 2 F pz - 17 -0.254255 2 F py 13 -0.204743 2 F py + 18 0.534189 2 F pz 14 0.421612 2 F pz + 16 0.258807 2 F px 17 -0.248505 2 F py + 12 0.204522 2 F px 13 -0.200322 2 F py - Vector 18 Occ=2.000000D+00 E=-3.307214D-01 + Vector 18 Occ=2.000000D+00 E=-3.312804D-01 MO Center= 2.3D-01, 2.7D+00, 1.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.545591 2 F py 13 0.444532 2 F py - 20 -0.348928 3 H s 6 0.317476 1 C s - 18 0.234743 2 F pz 14 0.191607 2 F pz - 9 0.175494 1 C pz + 17 0.545934 2 F py 13 0.444896 2 F py + 20 -0.347861 3 H s 6 0.316727 1 C s + 18 0.234533 2 F pz 14 0.191460 2 F pz + 9 0.175040 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.249947D-01 - MO Center= -5.8D-02, 1.3D-01, -9.9D-02, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E= 1.245932D-01 + MO Center= -5.7D-02, 1.3D-01, -9.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.756622 1 C py 36 0.535256 6 Cl py - 6 -0.392242 1 C s 4 0.343924 1 C py - 34 0.292119 6 Cl s 9 -0.274799 1 C pz - 32 0.263695 6 Cl py 7 -0.254892 1 C px - 37 -0.201591 6 Cl pz 35 -0.179273 6 Cl px + 8 0.757991 1 C py 36 0.537430 6 Cl py + 6 -0.397108 1 C s 4 0.343662 1 C py + 34 0.294315 6 Cl s 9 -0.274466 1 C pz + 32 0.264255 6 Cl py 7 -0.253949 1 C px + 37 -0.202429 6 Cl pz 35 -0.180142 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.043404D-01 + Vector 20 Occ=0.000000D+00 E= 3.031342D-01 MO Center= -4.9D-01, 4.4D-01, -7.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.040087 1 C s 24 -1.389289 5 H s - 22 -1.375771 4 H s 9 -0.637434 1 C pz - 7 -0.343177 1 C px 8 -0.201678 1 C py - 20 -0.169860 3 H s 30 0.155465 6 Cl s + 6 2.038391 1 C s 24 -1.390174 5 H s + 22 -1.375807 4 H s 9 -0.640214 1 C pz + 7 -0.344246 1 C px 8 -0.200537 1 C py + 20 -0.166807 3 H s 30 0.155755 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.427985D-01 + Vector 21 Occ=0.000000D+00 E= 3.417254D-01 MO Center= -4.7D-01, 4.6D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.531747 4 H s 24 -1.520698 5 H s - 7 -1.244008 1 C px 9 0.716917 1 C pz - 3 -0.250121 1 C px 8 -0.161931 1 C py + 22 1.531655 4 H s 24 -1.521063 5 H s + 7 -1.244697 1 C px 9 0.716327 1 C pz + 3 -0.250411 1 C px 8 -0.162227 1 C py - Vector 22 Occ=0.000000D+00 E= 4.958012D-01 + Vector 22 Occ=0.000000D+00 E= 4.955014D-01 MO Center= 1.2D-01, 1.2D+00, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.623123 3 H s 6 -1.335184 1 C s - 9 -1.187475 1 C pz 8 -0.954305 1 C py - 7 -0.562049 1 C px 24 -0.410088 5 H s - 22 -0.389414 4 H s 15 -0.293199 2 F s - 17 0.294077 2 F py 5 -0.177814 1 C pz + 20 2.622202 3 H s 6 -1.337189 1 C s + 9 -1.186412 1 C pz 8 -0.954077 1 C py + 7 -0.560947 1 C px 24 -0.408036 5 H s + 22 -0.386983 4 H s 15 -0.293244 2 F s + 17 0.293965 2 F py 5 -0.177026 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.290754D-01 + Vector 23 Occ=0.000000D+00 E= 7.283303D-01 MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.698111 6 Cl s 34 -1.642033 6 Cl s - 32 -0.419058 6 Cl py 26 -0.389692 6 Cl s - 36 0.318582 6 Cl py 6 -0.253705 1 C s - 8 -0.189720 1 C py 33 0.181664 6 Cl pz - 20 0.180488 3 H s 31 0.158328 6 Cl px + 30 1.698054 6 Cl s 34 -1.642832 6 Cl s + 32 -0.420529 6 Cl py 26 -0.389547 6 Cl s + 36 0.319129 6 Cl py 6 -0.253517 1 C s + 8 -0.190729 1 C py 20 0.181608 3 H s + 33 0.181822 6 Cl pz 31 0.155674 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.060383D-01 + Vector 24 Occ=0.000000D+00 E= 8.051530D-01 MO Center= 2.6D-01, -8.1D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.827843 6 Cl pz 37 -0.709402 6 Cl pz - 32 0.593843 6 Cl py 36 -0.577339 6 Cl py - 9 -0.494542 1 C pz 8 -0.464266 1 C py - 31 0.358077 6 Cl px 19 0.331042 3 H s - 35 -0.297402 6 Cl px 20 0.249011 3 H s + 33 0.842043 6 Cl pz 37 -0.722466 6 Cl pz + 32 0.588074 6 Cl py 36 -0.571675 6 Cl py + 9 -0.498343 1 C pz 8 -0.459993 1 C py + 31 0.335534 6 Cl px 19 0.329887 3 H s + 35 -0.277358 6 Cl px 20 0.247185 3 H s - Vector 25 Occ=0.000000D+00 E= 8.147991D-01 - MO Center= 3.3D-01, -9.4D-01, 3.4D-01, r^2= 2.5D+00 + Vector 25 Occ=0.000000D+00 E= 8.138921D-01 + MO Center= 3.3D-01, -9.4D-01, 3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.986062 6 Cl px 35 -0.893472 6 Cl px - 33 -0.531099 6 Cl pz 37 0.484622 6 Cl pz - 7 -0.407311 1 C px 27 -0.285803 6 Cl px - 21 0.226900 4 H s 23 -0.227992 5 H s - 3 0.218041 1 C px 9 0.215602 1 C pz + 31 0.996308 6 Cl px 35 -0.902570 6 Cl px + 33 -0.508610 6 Cl pz 37 0.464643 6 Cl pz + 7 -0.412319 1 C px 27 -0.288762 6 Cl px + 23 -0.230952 5 H s 21 0.223682 4 H s + 3 0.219803 1 C px 9 0.202110 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.769906D-01 - MO Center= 1.3D-01, -5.3D-01, 9.4D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 8.759594D-01 + MO Center= 1.3D-01, -5.2D-01, 9.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.040867 6 Cl py 34 1.015925 6 Cl s - 8 0.962491 1 C py 32 -0.724696 6 Cl py - 30 -0.720191 6 Cl s 37 -0.707128 6 Cl pz - 33 0.557501 6 Cl pz 35 -0.541614 6 Cl px - 31 0.417242 6 Cl px 4 -0.404833 1 C py + 36 1.045674 6 Cl py 34 1.019871 6 Cl s + 8 0.965019 1 C py 32 -0.727294 6 Cl py + 30 -0.721611 6 Cl s 37 -0.707832 6 Cl pz + 33 0.557202 6 Cl pz 35 -0.537618 6 Cl px + 31 0.412322 6 Cl px 4 -0.405109 1 C py - Vector 27 Occ=0.000000D+00 E= 9.351840D-01 - MO Center= -2.3D-02, 3.6D-01, -6.9D-02, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.340271D-01 + MO Center= -5.8D-02, 3.6D-01, -4.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.279809 1 C px 3 -0.666030 1 C px - 35 -0.597155 6 Cl px 9 -0.517089 1 C pz - 23 0.478899 5 H s 31 0.448758 6 Cl px - 21 -0.408887 4 H s 5 0.281599 1 C pz - 37 0.276106 6 Cl pz 8 0.221462 1 C py + 7 1.216102 1 C px 9 -0.663233 1 C pz + 3 -0.635872 1 C px 35 -0.583801 6 Cl px + 23 0.454161 5 H s 21 -0.440963 4 H s + 31 0.437347 6 Cl px 5 0.350200 1 C pz + 37 0.328369 6 Cl pz 33 -0.249073 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.366593D-01 - MO Center= -1.3D-01, 6.7D-02, -1.5D-01, r^2= 3.0D+00 + Vector 28 Occ=0.000000D+00 E= 9.357898D-01 + MO Center= -9.9D-02, 6.8D-02, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.352733 1 C pz 5 -0.631193 1 C pz - 36 -0.619197 6 Cl py 8 0.525230 1 C py - 7 0.510509 1 C px 37 -0.492909 6 Cl pz - 32 0.457516 6 Cl py 19 -0.420525 3 H s - 33 0.380822 6 Cl pz 20 -0.312651 3 H s + 9 1.285737 1 C pz 7 0.649488 1 C px + 36 -0.630486 6 Cl py 5 -0.596056 1 C pz + 8 0.547618 1 C py 32 0.465637 6 Cl py + 37 -0.460295 6 Cl pz 19 -0.423984 3 H s + 33 0.355532 6 Cl pz 20 -0.314570 3 H s center of mass -------------- - x = 0.42845141 y = 0.59099552 z = 0.86306176 + x = 0.42832314 y = 0.59170663 z = 0.86239190 moments of inertia (a.u.) ------------------ - 852.736080604089 41.674149520585 -19.155995173602 - 41.674149520585 86.261740081233 -105.325656831383 - -19.155995173602 -105.325656831383 809.829998452115 + 852.144646605518 41.638276723493 -19.116470772400 + 41.638276723493 86.159672773770 -105.368891423012 + -19.116470772400 -105.368891423012 809.318593001114 Mulliken analysis of the total density -------------------------------------- @@ -13493,10 +13236,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 C 6 6.56 1.99 0.40 1.51 1.20 1.46 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.49 0.19 + 3 H 1 0.68 0.49 0.19 4 H 1 0.71 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.49 2.00 1.96 5.91 1.09 2.95 0.92 2.66 + 5 H 1 0.71 0.48 0.24 + 6 Cl 17 17.48 2.00 1.96 5.91 1.09 2.95 0.92 2.65 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -13505,19 +13248,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.108917 0.000000 13.323379 - 1 0 1 0 -3.049355 0.000000 20.794430 - 1 0 0 1 -2.654667 0.000000 27.217503 + 1 1 0 0 -1.101370 0.000000 13.319330 + 1 0 1 0 -3.059223 0.000000 20.817967 + 1 0 0 1 -2.647960 0.000000 27.196099 - 2 2 0 0 -19.635987 0.000000 19.721755 - 2 1 1 0 -1.381589 0.000000 -12.803875 - 2 1 0 1 -1.198487 0.000000 21.764765 - 2 0 2 0 -49.458827 0.000000 391.450710 - 2 0 1 1 -9.375484 0.000000 64.889801 - 2 0 0 2 -23.309515 0.000000 58.670837 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.639732 0.000000 19.712561 + 2 1 1 0 -1.382168 0.000000 -12.777997 + 2 1 0 1 -1.195998 0.000000 21.732039 + 2 0 2 0 -49.451555 0.000000 391.234217 + 2 0 1 1 -9.376753 0.000000 64.919977 + 2 0 0 2 -23.307084 0.000000 58.587316 NWChem Gradients Module ----------------------- @@ -13534,42 +13274,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.436287 1.190224 -0.557263 0.018529 0.104564 0.055497 - 2 F 0.461854 5.568045 2.071693 -0.000430 0.008637 0.001410 - 3 H 0.152326 2.368554 0.736726 -0.027246 -0.078071 -0.067200 - 4 H 0.531373 1.056542 -2.321832 -0.000697 -0.008620 0.004555 - 5 H -2.379993 0.670468 -0.665036 0.007536 -0.009826 0.001888 - 6 Cl 0.792983 -2.385581 0.833293 0.002307 -0.016684 0.003849 + 1 C -0.436004 1.187999 -0.556234 0.020994 0.104451 0.059768 + 2 F 0.461495 5.567990 2.070532 -0.002973 0.004980 -0.001118 + 3 H 0.152477 2.368012 0.736932 -0.026543 -0.078053 -0.066043 + 4 H 0.531373 1.056988 -2.321293 -0.000219 -0.009159 0.004033 + 5 H -2.379906 0.670650 -0.664570 0.006491 -0.008358 0.000843 + 6 Cl 0.792821 -2.383387 0.832214 0.002250 -0.013861 0.002518 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 8 - neb: final energy -595.63484141130130 + neb: final energy -595.63503480959196 neb: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46374398 1.03366065 -0.63870823 2.000 + 2 0.62203749 5.65653667 2.37009067 1.720 + 3 0.05748826 2.44292496 0.59831082 1.300 + 4 0.49311303 0.95503901 -2.41829339 1.300 + 5 -2.42718596 0.57246545 -0.76606767 1.300 + 6 0.84054768 -2.19237529 0.95224875 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 112 + molecular surface = 105.790 angstrom**2 + molecular volume = 65.165 angstrom**3 + G(cav/disp) = 1.389 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -13578,31 +13344,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.46388527 1.03477325 -0.63922274 2.000 - 2 0.62221708 5.65656409 2.37067118 1.720 - 3 0.05741270 2.44319592 0.59820776 1.300 - 4 0.49311303 0.95481601 -2.41856287 1.300 - 5 -2.42722958 0.57237440 -0.76630053 1.300 - 6 0.84062856 -2.19347224 0.95278816 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 195 ) 195 - 2 ( 29, 503 ) 503 - 3 ( 0, 0 ) 0 - 4 ( 13, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 450 ) 450 - number of -cosmo- surface points = 105 - molecular surface = 92.284 angstrom**2 - molecular volume = 56.937 angstrom**3 - G(cav/disp) = 1.321 kcal/mol ...... end of -cosmo- initialization ...... @@ -13638,7 +13379,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 29.5s + Forming initial guess at 35.4s Loading old vectors from job with title : @@ -13646,7 +13387,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 29.5s + Starting SCF solution at 35.4s @@ -13659,295 +13400,283 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.816D+04 #integrals = 1.720D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6369118442 2.88D-01 8.34D-02 29.1 - 2 -595.6464003588 2.91D-02 1.24D-02 29.1 - 3 -595.6465606868 3.50D-03 3.10D-03 29.2 - 4 -595.6465663521 7.45D-04 6.65D-04 29.3 - 5 -595.6465672992 1.61D-04 1.43D-04 29.4 - 6 -595.6465676093 3.37D-05 2.97D-05 29.4 - 7 -595.6465676083 5.79D-06 4.97D-06 29.5 - 8 -595.6465676052 1.36D-06 9.80D-07 29.6 - 9 -595.6465676339 4.83D-07 2.63D-07 29.6 + 1 -595.6386945209 2.88D-01 8.36D-02 35.5 + 2 -595.6482158564 2.88D-02 1.26D-02 35.6 + 3 -595.6483666353 3.63D-03 3.22D-03 35.7 + 4 -595.6483705552 7.86D-04 7.04D-04 35.9 + 5 -595.6483707407 1.73D-04 1.55D-04 36.1 + 6 -595.6483707483 3.83D-05 3.42D-05 36.3 + 7 -595.6483707504 8.44D-06 7.53D-06 36.5 + 8 -595.6483707548 1.86D-06 1.66D-06 36.6 + 9 -595.6483707514 4.11D-07 3.60D-07 36.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6465676339 - (electrostatic) solvation energy = 595.6465676339 (******** kcal/mol) + sol phase energy = -595.6483707514 + (electrostatic) solvation energy = 595.6483707514 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.646567633908 - One-electron energy = -1002.592939586423 - Two-electron energy = 319.145901633273 - Nuclear repulsion energy = 81.397094683719 - COSMO energy = 6.403375635523 + Total SCF energy = -595.648370751402 + One-electron energy = -1002.730677964669 + Two-electron energy = 319.167220498482 + Nuclear repulsion energy = 81.418712799631 + COSMO energy = 6.496373915154 - Time for solution = 0.7s + Time for solution = 1.3s Final eigenvalues ----------------- 1 - 1 -104.0725 - 2 -25.8029 - 3 -11.2267 - 4 -10.4644 - 5 -7.9280 - 6 -7.9250 - 7 -7.9250 - 8 -1.2292 - 9 -1.0761 - 10 -0.9233 - 11 -0.6232 - 12 -0.6096 - 13 -0.4739 - 14 -0.4330 - 15 -0.4313 - 16 -0.3402 - 17 -0.3400 - 18 -0.3262 - 19 0.1466 - 20 0.3057 - 21 0.3425 - 22 0.4658 - 23 0.7288 - 24 0.8073 - 25 0.8107 - 26 0.8678 - 27 0.9427 - 28 0.9480 + 1 -104.0741 + 2 -25.8082 + 3 -11.2286 + 4 -10.4659 + 5 -7.9296 + 6 -7.9266 + 7 -7.9266 + 8 -1.2344 + 9 -1.0779 + 10 -0.9250 + 11 -0.6257 + 12 -0.6113 + 13 -0.4756 + 14 -0.4345 + 15 -0.4327 + 16 -0.3453 + 17 -0.3451 + 18 -0.3312 + 19 0.1454 + 20 0.3046 + 21 0.3412 + 22 0.4601 + 23 0.7276 + 24 0.8057 + 25 0.8094 + 26 0.8663 + 27 0.9409 + 28 0.9462 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.229237D+00 + Vector 8 Occ=2.000000D+00 E=-1.234389D+00 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.829497 2 F s 10 -0.253361 2 F s - 11 0.229413 2 F s + 15 0.829386 2 F s 10 -0.253354 2 F s + 11 0.229457 2 F s - Vector 9 Occ=2.000000D+00 E=-1.076119D+00 - MO Center= 2.4D-01, -6.7D-01, 2.5D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.077915D+00 + MO Center= 2.4D-01, -6.6D-01, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.497196 6 Cl s 34 0.407662 6 Cl s - 26 -0.396719 6 Cl s 6 0.332378 1 C s + 30 0.496746 6 Cl s 34 0.406781 6 Cl s + 26 -0.396275 6 Cl s 6 0.333165 1 C s - Vector 10 Occ=2.000000D+00 E=-9.232864D-01 - MO Center= -8.6D-02, 1.4D-01, -1.5D-01, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.250109D-01 + MO Center= -8.4D-02, 1.3D-01, -1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574004 1 C s 34 -0.341849 6 Cl s - 30 -0.301824 6 Cl s 26 0.250406 6 Cl s - 2 0.186891 1 C s 1 -0.184101 1 C s + 6 0.572841 1 C s 34 -0.342661 6 Cl s + 30 -0.302723 6 Cl s 26 0.251096 6 Cl s + 2 0.186687 1 C s 1 -0.183859 1 C s - Vector 11 Occ=2.000000D+00 E=-6.231620D-01 + Vector 11 Occ=2.000000D+00 E=-6.257153D-01 MO Center= -1.9D-01, 6.7D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.293733 1 C pz 19 0.247297 3 H s - 9 0.244289 1 C pz 4 0.233970 1 C py - 8 0.196098 1 C py + 5 0.291993 1 C pz 19 0.247464 3 H s + 9 0.241254 1 C pz 4 0.233733 1 C py + 8 0.194499 1 C py 3 0.150348 1 C px - Vector 12 Occ=2.000000D+00 E=-6.096429D-01 - MO Center= -3.1D-01, 4.0D-01, -5.0D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.112625D-01 + MO Center= -3.0D-01, 4.0D-01, -5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.333427 1 C px 7 0.265693 1 C px - 21 0.223048 4 H s 23 -0.215651 5 H s - 5 -0.199611 1 C pz 9 -0.159918 1 C pz - 22 0.160496 4 H s 24 -0.156467 5 H s + 3 0.332590 1 C px 7 0.265419 1 C px + 21 0.223685 4 H s 23 -0.214707 5 H s + 5 -0.201562 1 C pz 9 -0.162522 1 C pz + 22 0.159604 4 H s 24 -0.155308 5 H s - Vector 13 Occ=2.000000D+00 E=-4.739324D-01 + Vector 13 Occ=2.000000D+00 E=-4.755923D-01 MO Center= 2.6D-01, -7.0D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.431359 6 Cl py 36 0.349762 6 Cl py - 28 -0.203697 6 Cl py 8 -0.195647 1 C py - 33 -0.184059 6 Cl pz 4 -0.179536 1 C py - 31 -0.156483 6 Cl px + 32 0.431934 6 Cl py 36 0.349605 6 Cl py + 28 -0.203951 6 Cl py 8 -0.195450 1 C py + 33 -0.182078 6 Cl pz 4 -0.179694 1 C py + 31 -0.156156 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.329794D-01 + Vector 14 Occ=2.000000D+00 E=-4.345092D-01 MO Center= 4.2D-01, -1.1D+00, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.445743 6 Cl pz 37 0.410595 6 Cl pz - 32 0.288062 6 Cl py 36 0.265322 6 Cl py - 31 0.246651 6 Cl px 35 0.227525 6 Cl px - 29 -0.206985 6 Cl pz + 33 0.456627 6 Cl pz 37 0.420210 6 Cl pz + 32 0.284598 6 Cl py 36 0.262451 6 Cl py + 31 0.230396 6 Cl px 29 -0.212019 6 Cl pz + 35 0.212052 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.312703D-01 + Vector 15 Occ=2.000000D+00 E=-4.326686D-01 MO Center= 4.0D-01, -1.1D+00, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.495632 6 Cl px 35 0.457568 6 Cl px - 33 -0.306413 6 Cl pz 37 -0.282527 6 Cl pz - 27 -0.230016 6 Cl px + 31 0.503702 6 Cl px 35 0.464822 6 Cl px + 33 -0.291330 6 Cl pz 37 -0.268392 6 Cl pz + 27 -0.233733 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.401843D-01 + Vector 16 Occ=2.000000D+00 E=-3.453069D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.638821 2 F px 12 0.505860 2 F px + 16 0.522618 2 F px 12 0.414052 2 F px + 18 -0.363071 2 F pz 14 -0.287590 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.400006D-01 + Vector 17 Occ=2.000000D+00 E=-3.450655D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.566297 2 F pz 14 0.448193 2 F pz - 17 -0.308857 2 F py 13 -0.245338 2 F py + 18 0.436733 2 F pz 16 0.364970 2 F px + 14 0.345602 2 F pz 17 -0.303288 2 F py + 12 0.289055 2 F px 13 -0.241106 2 F py - Vector 18 Occ=2.000000D+00 E=-3.261528D-01 - MO Center= 3.1D-01, 2.8D+00, 1.2D+00, r^2= 9.6D-01 + Vector 18 Occ=2.000000D+00 E=-3.311836D-01 + MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.522193 2 F py 13 0.422521 2 F py - 20 -0.352556 3 H s 6 0.304486 1 C s - 18 0.285925 2 F pz 14 0.231906 2 F pz - 9 0.160397 1 C pz 8 0.153910 1 C py + 17 0.519967 2 F py 13 0.420682 2 F py + 20 -0.353689 3 H s 6 0.305553 1 C s + 18 0.285979 2 F pz 14 0.231950 2 F pz + 9 0.161285 1 C pz 8 0.155628 1 C py - Vector 19 Occ=0.000000D+00 E= 1.466335D-01 - MO Center= -1.6D-02, -2.7D-02, -6.0D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.453960D-01 + MO Center= -1.5D-02, -2.9D-02, -5.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.755994 1 C py 6 -0.625830 1 C s - 36 0.605583 6 Cl py 34 0.398285 6 Cl s - 9 -0.345605 1 C pz 4 0.309465 1 C py - 37 -0.295078 6 Cl pz 7 -0.293159 1 C px - 32 0.263842 6 Cl py 35 -0.241923 6 Cl px + 8 0.755427 1 C py 6 -0.628141 1 C s + 36 0.606614 6 Cl py 34 0.399620 6 Cl s + 9 -0.346927 1 C pz 4 0.309297 1 C py + 37 -0.295638 6 Cl pz 7 -0.292571 1 C px + 32 0.264573 6 Cl py 35 -0.242510 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.057386D-01 - MO Center= -5.2D-01, 4.0D-01, -8.2D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.046195D-01 + MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.023198 1 C s 24 -1.387132 5 H s - 22 -1.355968 4 H s 9 -0.654683 1 C pz - 7 -0.371986 1 C px 20 -0.202082 3 H s - 30 0.169358 6 Cl s + 6 2.029761 1 C s 24 -1.386931 5 H s + 22 -1.351085 4 H s 9 -0.647894 1 C pz + 7 -0.371137 1 C px 20 -0.216749 3 H s + 30 0.169975 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.424966D-01 + Vector 21 Occ=0.000000D+00 E= 3.411674D-01 MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.537615 4 H s 24 -1.509663 5 H s - 7 -1.253930 1 C px 9 0.720787 1 C pz - 3 -0.247168 1 C px 8 -0.162487 1 C py + 22 1.539914 4 H s 24 -1.507124 5 H s + 7 -1.253610 1 C px 9 0.723018 1 C pz + 3 -0.246492 1 C px 8 -0.160834 1 C py - Vector 22 Occ=0.000000D+00 E= 4.657827D-01 - MO Center= 4.3D-02, 1.3D+00, 3.4D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.600689D-01 + MO Center= 4.2D-02, 1.3D+00, 3.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.280989 3 H s 6 -1.078109 1 C s - 9 -1.007824 1 C pz 8 -0.954272 1 C py - 7 -0.452293 1 C px 24 -0.377957 5 H s - 22 -0.367868 4 H s 17 0.241985 2 F py - 15 -0.224943 2 F s 5 -0.174297 1 C pz + 20 2.280979 3 H s 6 -1.067191 1 C s + 9 -1.009182 1 C pz 8 -0.956011 1 C py + 7 -0.453940 1 C px 24 -0.387996 5 H s + 22 -0.373182 4 H s 17 0.242340 2 F py + 15 -0.224921 2 F s 5 -0.175217 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.287551D-01 - MO Center= 5.7D-01, -1.5D+00, 6.6D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.276318D-01 + MO Center= 5.7D-01, -1.4D+00, 6.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.691064 6 Cl s 34 -1.675806 6 Cl s - 32 -0.428321 6 Cl py 26 -0.382482 6 Cl s - 36 0.292324 6 Cl py 33 0.219286 6 Cl pz - 8 -0.208791 1 C py 6 -0.184795 1 C s - 31 0.178861 6 Cl px + 30 1.692945 6 Cl s 34 -1.678889 6 Cl s + 32 -0.425484 6 Cl py 26 -0.382741 6 Cl s + 36 0.288640 6 Cl py 33 0.221710 6 Cl pz + 8 -0.209868 1 C py 6 -0.182497 1 C s + 31 0.176365 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.072776D-01 + Vector 24 Occ=0.000000D+00 E= 8.056781D-01 MO Center= 3.4D-01, -8.9D-01, 3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.854118 6 Cl pz 37 -0.754731 6 Cl pz - 32 0.657674 6 Cl py 36 -0.632425 6 Cl py - 31 0.362974 6 Cl px 8 -0.323680 1 C py - 35 -0.313758 6 Cl px 9 -0.305570 1 C pz - 19 0.269044 3 H s 29 -0.247419 6 Cl pz + 33 0.872786 6 Cl pz 37 -0.770758 6 Cl pz + 32 0.654905 6 Cl py 36 -0.630936 6 Cl py + 8 -0.324945 1 C py 31 0.317807 6 Cl px + 9 -0.312703 1 C pz 19 0.270776 3 H s + 35 -0.271694 6 Cl px 29 -0.252839 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.107176D-01 + Vector 25 Occ=0.000000D+00 E= 8.093759D-01 MO Center= 3.6D-01, -9.3D-01, 4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.007376 6 Cl px 35 -0.922180 6 Cl px - 33 -0.538403 6 Cl pz 37 0.494431 6 Cl pz - 7 -0.317277 1 C px 27 -0.291021 6 Cl px - 23 -0.210587 5 H s 21 0.206800 4 H s - 3 0.187902 1 C px 9 0.171398 1 C pz + 31 1.023154 6 Cl px 35 -0.936313 6 Cl px + 33 -0.499454 6 Cl pz 37 0.459154 6 Cl pz + 7 -0.323954 1 C px 27 -0.295571 6 Cl px + 23 -0.215205 5 H s 21 0.201795 4 H s + 3 0.191602 1 C px 32 0.169504 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.677898D-01 - MO Center= 1.9D-01, -5.8D-01, 1.8D-01, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.663270D-01 + MO Center= 1.9D-01, -5.9D-01, 1.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.230680 6 Cl s 36 1.167825 6 Cl py - 8 0.947632 1 C py 30 -0.823806 6 Cl s - 32 -0.770367 6 Cl py 37 -0.745386 6 Cl pz - 35 -0.569589 6 Cl px 33 0.528879 6 Cl pz - 31 0.397368 6 Cl px 4 -0.347310 1 C py + 34 1.229271 6 Cl s 36 1.167080 6 Cl py + 8 0.946329 1 C py 30 -0.821248 6 Cl s + 32 -0.768902 6 Cl py 37 -0.750845 6 Cl pz + 35 -0.568833 6 Cl px 33 0.534358 6 Cl pz + 31 0.396005 6 Cl px 4 -0.346575 1 C py - Vector 27 Occ=0.000000D+00 E= 9.426978D-01 - MO Center= -9.1D-02, 3.6D-01, -8.0D-02, r^2= 2.7D+00 + Vector 27 Occ=0.000000D+00 E= 9.409334D-01 + MO Center= -8.3D-02, 3.6D-01, -8.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.238109 1 C px 9 -0.736954 1 C pz - 3 -0.641768 1 C px 35 -0.568038 6 Cl px - 21 -0.464789 4 H s 23 0.455342 5 H s - 31 0.384648 6 Cl px 5 0.379124 1 C pz - 37 0.334648 6 Cl pz 33 -0.228480 6 Cl pz + 7 1.252330 1 C px 9 -0.708479 1 C pz + 3 -0.648180 1 C px 35 -0.573079 6 Cl px + 23 0.460914 5 H s 21 -0.457919 4 H s + 31 0.387856 6 Cl px 5 0.367374 1 C pz + 37 0.325810 6 Cl pz 33 -0.222743 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.479745D-01 - MO Center= -1.5D-01, 1.3D-01, -2.8D-01, r^2= 2.7D+00 + Vector 28 Occ=0.000000D+00 E= 9.461886D-01 + MO Center= -1.5D-01, 1.3D-01, -2.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.213931 1 C pz 8 0.783470 1 C py - 7 0.633651 1 C px 5 -0.583863 1 C pz - 36 -0.514908 6 Cl py 19 -0.481484 3 H s - 37 -0.446107 6 Cl pz 4 -0.367092 1 C py - 32 0.353056 6 Cl py 3 -0.306424 1 C px + 9 1.230365 1 C pz 8 0.780410 1 C py + 7 0.604628 1 C px 5 -0.590647 1 C pz + 36 -0.517104 6 Cl py 19 -0.484079 3 H s + 37 -0.453811 6 Cl pz 4 -0.365391 1 C py + 32 0.354542 6 Cl py 33 0.304851 6 Cl pz center of mass -------------- - x = 0.48932564 y = 0.68387742 z = 0.98678912 + x = 0.48926151 y = 0.68423298 z = 0.98645419 moments of inertia (a.u.) ------------------ - 847.069098882891 27.243361579037 -26.984558337680 - 27.243361579037 107.403874259817 -125.892136357149 - -26.984558337680 -125.892136357149 788.295949568018 + 846.780931307253 27.225486135291 -26.962366183264 + 27.225486135291 107.345364686743 -125.912810207739 + -26.962366183264 -125.912810207739 788.053395873383 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.65 1.99 0.38 1.52 1.22 1.54 - 2 F 9 9.86 1.98 0.41 2.47 1.58 3.40 - 3 H 1 0.70 0.47 0.23 - 4 H 1 0.72 0.47 0.24 + 1 C 6 6.64 1.99 0.38 1.52 1.22 1.54 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.71 0.47 0.24 + 4 H 1 0.71 0.47 0.24 5 H 1 0.72 0.47 0.24 - 6 Cl 17 17.37 2.00 1.96 5.91 1.10 2.96 0.90 2.54 + 6 Cl 17 17.37 2.00 1.96 5.91 1.10 2.96 0.90 2.53 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -13956,19 +13685,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.184944 0.000000 15.230624 - 1 0 1 0 -3.600017 0.000000 23.799075 - 1 0 0 1 -2.910547 0.000000 31.111447 + 1 1 0 0 -1.183548 0.000000 15.228599 + 1 0 1 0 -3.612785 0.000000 23.810843 + 1 0 0 1 -2.912718 0.000000 31.100745 - 2 2 0 0 -19.766692 0.000000 22.926583 - 2 1 1 0 -2.369675 0.000000 -3.328002 - 2 1 0 1 -1.656360 0.000000 29.372508 - 2 0 2 0 -49.923796 0.000000 383.395930 - 2 0 1 1 -11.195770 0.000000 79.905078 - 2 0 0 2 -24.507662 0.000000 75.259576 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.755791 0.000000 22.921270 + 2 1 1 0 -2.376423 0.000000 -3.314553 + 2 1 0 1 -1.651109 0.000000 29.354020 + 2 0 2 0 -49.899926 0.000000 383.296748 + 2 0 1 1 -11.197113 0.000000 79.920142 + 2 0 0 2 -24.490300 0.000000 75.211856 NWChem Gradients Module ----------------------- @@ -13985,50 +13711,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.463885 1.034773 -0.639223 0.002664 0.049725 0.016808 - 2 F 0.622217 5.656564 2.370671 0.001593 0.010995 0.004581 - 3 H 0.057413 2.443196 0.598208 -0.009904 -0.042288 -0.027806 - 4 H 0.493113 0.954816 -2.418563 -0.000094 -0.004383 0.002709 - 5 H -2.427230 0.572374 -0.766301 0.003504 -0.004698 0.000876 - 6 Cl 0.840629 -2.193472 0.952788 0.002236 -0.009351 0.002832 + 1 C -0.463744 1.033661 -0.638708 0.004423 0.050534 0.019183 + 2 F 0.622037 5.656537 2.370091 -0.000024 0.008506 0.002612 + 3 H 0.057488 2.442925 0.598311 -0.009489 -0.041044 -0.026765 + 4 H 0.493113 0.955039 -2.418293 -0.000094 -0.004434 0.002334 + 5 H -2.427186 0.572465 -0.766068 0.003478 -0.004551 0.000834 + 6 Cl 0.840548 -2.192375 0.952249 0.001707 -0.009012 0.001801 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.64656763390781 + neb: final energy -595.64837075140179 neb: running bead 10 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- @@ -14041,19 +13754,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -2.47446624 0.47428104 -0.86756498 1.300 6 0.88827438 -2.00136331 1.07228316 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 23, 208 ) 208 - 2 ( 30, 518 ) 518 - 3 ( 0, 0 ) 0 - 4 ( 14, 166 ) 166 - 5 ( 14, 156 ) 156 - 6 ( 27, 440 ) 440 - number of -cosmo- surface points = 108 - molecular surface = 93.418 angstrom**2 - molecular volume = 57.582 angstrom**3 - G(cav/disp) = 1.327 kcal/mol + 1 ( 20, 0 ) 0 + 2 ( 30, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 16, 0 ) 0 + 5 ( 15, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 118 + molecular surface = 107.231 angstrom**2 + molecular volume = 65.907 angstrom**3 + G(cav/disp) = 1.396 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -14089,7 +13816,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 30.7s + Forming initial guess at 36.9s Loading old vectors from job with title : @@ -14097,7 +13824,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 30.7s + Starting SCF solution at 36.9s @@ -14111,268 +13838,257 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.767D+04 #integrals = 1.678D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6383318653 2.87D-01 1.05D-01 30.3 - 2 -595.6463720503 8.59D-02 4.04D-02 30.4 - 3 -595.6467987980 8.98D-03 6.33D-03 30.4 - 4 -595.6468213623 1.39D-03 1.23D-03 30.5 - 5 -595.6468230254 2.88D-04 2.54D-04 30.6 - 6 -595.6468237878 5.67D-05 4.91D-05 30.6 - 7 -595.6468234265 7.73D-06 5.30D-06 30.7 - 8 -595.6468235216 1.75D-06 1.23D-06 30.8 - 9 -595.6468236351 6.18D-07 2.98D-07 30.8 + 1 -595.6401274238 2.86D-01 1.05D-01 37.0 + 2 -595.6480851712 8.57D-02 4.02D-02 37.0 + 3 -595.6485103998 9.03D-03 6.38D-03 37.1 + 4 -595.6485309639 1.43D-03 1.26D-03 37.3 + 5 -595.6485315236 3.00D-04 2.65D-04 37.5 + 6 -595.6485315473 6.36D-05 5.60D-05 37.7 + 7 -595.6485315491 1.35D-05 1.19D-05 37.9 + 8 -595.6485315464 2.87D-06 2.52D-06 38.0 + 9 -595.6485315507 6.03D-07 5.30D-07 38.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6468236351 - (electrostatic) solvation energy = 595.6468236351 (******** kcal/mol) + sol phase energy = -595.6485315507 + (electrostatic) solvation energy = 595.6485315507 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.646823635093 - One-electron energy = -1002.854640395220 - Two-electron energy = 319.248056027548 + Total SCF energy = -595.648531550687 + One-electron energy = -1002.957181335739 + Two-electron energy = 319.249380101600 Nuclear repulsion energy = 81.590012670862 - COSMO energy = 6.369748061719 + COSMO energy = 6.469257012590 - Time for solution = 0.7s + Time for solution = 1.2s Final eigenvalues ----------------- 1 - 1 -104.0809 - 2 -25.7953 - 3 -11.2265 - 4 -10.4742 - 5 -7.9380 - 6 -7.9345 - 7 -7.9345 - 8 -1.2228 - 9 -1.0935 - 10 -0.9130 - 11 -0.6080 - 12 -0.6024 - 13 -0.4943 - 14 -0.4363 - 15 -0.4358 - 16 -0.3342 - 17 -0.3341 - 18 -0.3211 - 19 0.1680 - 20 0.3077 - 21 0.3420 - 22 0.4128 - 23 0.7288 - 24 0.8066 - 25 0.8082 - 26 0.8599 - 27 0.9520 - 28 0.9666 + 1 -104.0826 + 2 -25.8006 + 3 -11.2288 + 4 -10.4759 + 5 -7.9396 + 6 -7.9361 + 7 -7.9361 + 8 -1.2280 + 9 -1.0953 + 10 -0.9150 + 11 -0.6099 + 12 -0.6053 + 13 -0.4959 + 14 -0.4378 + 15 -0.4376 + 16 -0.3393 + 17 -0.3392 + 18 -0.3262 + 19 0.1663 + 20 0.3063 + 21 0.3405 + 22 0.4076 + 23 0.7276 + 24 0.8052 + 25 0.8064 + 26 0.8583 + 27 0.9501 + 28 0.9647 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.222780D+00 + Vector 8 Occ=2.000000D+00 E=-1.227973D+00 MO Center= 4.1D-01, 3.0D+00, 1.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.833220 2 F s 10 -0.253754 2 F s - 11 0.228820 2 F s + 15 0.833149 2 F s 10 -0.253750 2 F s + 11 0.228855 2 F s - Vector 9 Occ=2.000000D+00 E=-1.093477D+00 + Vector 9 Occ=2.000000D+00 E=-1.095315D+00 MO Center= 2.6D-01, -6.3D-01, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.505272 6 Cl s 26 -0.400748 6 Cl s - 34 0.398854 6 Cl s 6 0.323506 1 C s + 30 0.504822 6 Cl s 26 -0.400333 6 Cl s + 34 0.398138 6 Cl s 6 0.324284 1 C s - Vector 10 Occ=2.000000D+00 E=-9.130456D-01 + Vector 10 Occ=2.000000D+00 E=-9.150476D-01 MO Center= -1.1D-01, 1.2D-01, -2.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.584655 1 C s 34 -0.341931 6 Cl s - 30 -0.294573 6 Cl s 26 0.243263 6 Cl s - 1 -0.183559 1 C s 2 0.181130 1 C s + 6 0.583840 1 C s 34 -0.342601 6 Cl s + 30 -0.295467 6 Cl s 26 0.243936 6 Cl s + 1 -0.183379 1 C s 2 0.181027 1 C s - Vector 11 Occ=2.000000D+00 E=-6.079982D-01 - MO Center= -3.3D-01, 3.1D-01, -5.0D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.099087D-01 + MO Center= -3.2D-01, 3.1D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.336507 1 C px 7 0.277042 1 C px - 23 -0.218387 5 H s 21 0.208720 4 H s - 5 -0.175459 1 C pz 24 -0.156784 5 H s + 3 0.335143 1 C px 7 0.276183 1 C px + 23 -0.216765 5 H s 21 0.210510 4 H s + 5 -0.179577 1 C pz 24 -0.154959 5 H s - Vector 12 Occ=2.000000D+00 E=-6.023949D-01 - MO Center= -1.5D-01, 5.7D-01, -2.0D-01, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-6.052682D-01 + MO Center= -1.6D-01, 5.8D-01, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285258 1 C pz 9 0.248235 1 C pz - 19 0.234248 3 H s 4 0.232826 1 C py - 8 0.207502 1 C py + 5 0.282418 1 C pz 9 0.245125 1 C pz + 19 0.234836 3 H s 4 0.233355 1 C py + 8 0.206341 1 C py - Vector 13 Occ=2.000000D+00 E=-4.942585D-01 + Vector 13 Occ=2.000000D+00 E=-4.959009D-01 MO Center= 2.6D-01, -6.0D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.381074 6 Cl py 36 0.282600 6 Cl py - 33 -0.245171 6 Cl pz 8 -0.205408 1 C py - 4 -0.196155 1 C py 31 -0.187484 6 Cl px - 37 -0.183364 6 Cl pz 28 -0.179267 6 Cl py + 32 0.381777 6 Cl py 36 0.282689 6 Cl py + 33 -0.243940 6 Cl pz 8 -0.205093 1 C py + 4 -0.196049 1 C py 31 -0.186870 6 Cl px + 37 -0.181836 6 Cl pz 28 -0.179589 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.362728D-01 + Vector 14 Occ=2.000000D+00 E=-4.377552D-01 MO Center= 4.0D-01, -9.5D-01, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.532598 6 Cl px 35 0.485968 6 Cl px - 27 -0.246310 6 Cl px 33 -0.197784 6 Cl pz - 37 -0.180074 6 Cl pz + 31 0.531359 6 Cl px 35 0.484330 6 Cl px + 27 -0.245691 6 Cl px 33 -0.206050 6 Cl pz + 37 -0.187442 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.357802D-01 + Vector 15 Occ=2.000000D+00 E=-4.375946D-01 MO Center= 4.2D-01, -8.9D-01, 5.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.466383 6 Cl pz 37 0.425702 6 Cl pz - 32 0.335215 6 Cl py 36 0.304635 6 Cl py - 29 -0.215650 6 Cl pz 28 -0.154966 6 Cl py + 33 0.463612 6 Cl pz 37 0.422779 6 Cl pz + 32 0.336658 6 Cl py 36 0.306042 6 Cl py + 29 -0.214360 6 Cl pz 28 -0.155637 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.341961D-01 + Vector 16 Occ=2.000000D+00 E=-3.393482D-01 MO Center= 4.1D-01, 3.0D+00, 1.4D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.556561 2 F px 12 0.439799 2 F px - 18 -0.318726 2 F pz 14 -0.251860 2 F pz + 16 0.440340 2 F px 18 -0.435109 2 F pz + 12 0.348059 2 F px 14 -0.343885 2 F pz + 17 0.184229 2 F py - Vector 17 Occ=2.000000D+00 E=-3.340583D-01 + Vector 17 Occ=2.000000D+00 E=-3.391650D-01 MO Center= 4.1D-01, 3.0D+00, 1.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.433904 2 F pz 17 -0.372699 2 F py - 14 0.342884 2 F pz 16 0.299950 2 F px - 13 -0.294684 2 F py 12 0.237052 2 F px + 16 0.452353 2 F px 12 0.357639 2 F px + 17 -0.335918 2 F py 18 0.315543 2 F pz + 13 -0.265662 2 F py 14 0.249442 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.210557D-01 - MO Center= 3.9D-01, 2.9D+00, 1.3D+00, r^2= 9.1D-01 + Vector 18 Occ=2.000000D+00 E=-3.262147D-01 + MO Center= 3.9D-01, 2.9D+00, 1.3D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.494023 2 F py 13 0.394296 2 F py - 18 0.337454 2 F pz 20 -0.318966 3 H s - 14 0.269339 2 F pz 6 0.267134 1 C s - 8 0.171248 1 C py + 17 0.491720 2 F py 13 0.392355 2 F py + 18 0.338545 2 F pz 20 -0.319665 3 H s + 14 0.270168 2 F pz 6 0.267939 1 C s + 8 0.172662 1 C py - Vector 19 Occ=0.000000D+00 E= 1.680489D-01 - MO Center= 2.3D-02, -1.4D-01, -1.7D-02, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.662527D-01 + MO Center= 2.4D-02, -1.4D-01, -1.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.874411 1 C s 8 -0.736194 1 C py - 36 -0.647335 6 Cl py 34 -0.509034 6 Cl s - 9 0.410470 1 C pz 37 0.406029 6 Cl pz - 7 0.325214 1 C px 35 0.311695 6 Cl px - 4 -0.275739 1 C py 32 -0.249598 6 Cl py + 6 0.874035 1 C s 8 -0.734280 1 C py + 36 -0.647151 6 Cl py 34 -0.508871 6 Cl s + 9 0.412014 1 C pz 37 0.405724 6 Cl pz + 7 0.325027 1 C px 35 0.311545 6 Cl px + 4 -0.275600 1 C py 32 -0.250536 6 Cl py - Vector 20 Occ=0.000000D+00 E= 3.077275D-01 - MO Center= -5.3D-01, 3.7D-01, -8.3D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.062772D-01 + MO Center= -5.3D-01, 3.7D-01, -8.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.990306 1 C s 24 -1.373874 5 H s - 22 -1.323936 4 H s 9 -0.661443 1 C pz - 7 -0.402403 1 C px 20 -0.288530 3 H s - 30 0.182344 6 Cl s + 6 1.997938 1 C s 24 -1.364172 5 H s + 22 -1.326105 4 H s 9 -0.656129 1 C pz + 7 -0.393593 1 C px 20 -0.307031 3 H s + 30 0.183068 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.420010D-01 - MO Center= -4.9D-01, 3.5D-01, -8.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.405064D-01 + MO Center= -5.0D-01, 3.5D-01, -8.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.542661 4 H s 24 -1.495501 5 H s - 7 -1.259368 1 C px 9 0.725086 1 C pz - 3 -0.246200 1 C px 8 -0.161894 1 C py + 22 1.537314 4 H s 24 -1.500335 5 H s + 7 -1.260962 1 C px 9 0.722504 1 C pz + 3 -0.246457 1 C px 8 -0.161534 1 C py - Vector 22 Occ=0.000000D+00 E= 4.128415D-01 - MO Center= -3.1D-02, 1.3D+00, 2.1D-01, r^2= 2.2D+00 + Vector 22 Occ=0.000000D+00 E= 4.076455D-01 + MO Center= -3.3D-02, 1.3D+00, 2.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.961902 3 H s 8 -0.937140 1 C py - 9 -0.870332 1 C pz 6 -0.784164 1 C s - 24 -0.389999 5 H s 22 -0.384504 4 H s - 7 -0.371456 1 C px 4 -0.207701 1 C py - 17 0.181023 2 F py 5 -0.168818 1 C pz + 20 1.960858 3 H s 8 -0.938919 1 C py + 9 -0.875076 1 C pz 6 -0.766621 1 C s + 24 -0.402625 5 H s 22 -0.396388 4 H s + 7 -0.373830 1 C px 4 -0.208149 1 C py + 17 0.181001 2 F py 5 -0.170529 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.288030D-01 - MO Center= 6.0D-01, -1.3D+00, 7.3D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.275699D-01 + MO Center= 5.9D-01, -1.3D+00, 7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.736690 6 Cl s 30 1.700043 6 Cl s - 32 -0.410955 6 Cl py 26 -0.378484 6 Cl s - 33 0.254007 6 Cl pz 36 0.236728 6 Cl py - 8 -0.223409 1 C py 31 0.196187 6 Cl px + 34 -1.740338 6 Cl s 30 1.702698 6 Cl s + 32 -0.408072 6 Cl py 26 -0.378945 6 Cl s + 33 0.253266 6 Cl pz 36 0.233234 6 Cl py + 8 -0.224258 1 C py 31 0.194117 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.066394D-01 + Vector 24 Occ=0.000000D+00 E= 8.052149D-01 MO Center= 3.9D-01, -8.9D-01, 4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.038354 6 Cl px 35 -0.960248 6 Cl px - 33 -0.495652 6 Cl pz 37 0.457588 6 Cl pz - 27 -0.299172 6 Cl px 7 -0.250536 1 C px - 23 -0.204144 5 H s 21 0.186323 4 H s - 32 0.186650 6 Cl py 36 -0.172625 6 Cl py + 31 0.999594 6 Cl px 35 -0.924520 6 Cl px + 33 -0.588054 6 Cl pz 37 0.542565 6 Cl pz + 27 -0.288000 6 Cl px 7 -0.245044 1 C px + 21 0.199144 4 H s 23 -0.194066 5 H s + 29 0.169454 6 Cl pz 3 0.162774 1 C px - Vector 25 Occ=0.000000D+00 E= 8.082120D-01 - MO Center= 4.1D-01, -9.2D-01, 4.9D-01, r^2= 2.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.064150D-01 + MO Center= 4.1D-01, -9.2D-01, 4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.891807 6 Cl pz 37 -0.827071 6 Cl pz - 32 0.706002 6 Cl py 36 -0.662947 6 Cl py - 31 0.301158 6 Cl px 35 -0.278522 6 Cl px - 29 -0.256763 6 Cl pz 19 0.203892 3 H s - 28 -0.203052 6 Cl py 9 -0.185305 1 C pz + 33 0.830378 6 Cl pz 37 -0.769183 6 Cl pz + 32 0.723941 6 Cl py 36 -0.680015 6 Cl py + 31 0.411145 6 Cl px 35 -0.379786 6 Cl px + 29 -0.239101 6 Cl pz 28 -0.208223 6 Cl py + 19 0.206830 3 H s 9 -0.172595 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.599102D-01 + Vector 26 Occ=0.000000D+00 E= 8.583093D-01 MO Center= 2.9D-01, -6.8D-01, 3.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.382492 6 Cl s 36 1.267750 6 Cl py - 30 -0.888228 6 Cl s 32 -0.823477 6 Cl py - 8 0.809885 1 C py 37 -0.805043 6 Cl pz - 35 -0.612906 6 Cl px 33 0.526031 6 Cl pz - 9 -0.497822 1 C pz 31 0.398930 6 Cl px + 34 1.377547 6 Cl s 36 1.266626 6 Cl py + 30 -0.883273 6 Cl s 32 -0.822617 6 Cl py + 8 0.809030 1 C py 37 -0.808394 6 Cl pz + 35 -0.612750 6 Cl px 33 0.529665 6 Cl pz + 9 -0.498644 1 C pz 31 0.398843 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.520471D-01 - MO Center= -9.7D-02, 3.3D-01, -1.2D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.501281D-01 + MO Center= -9.9D-02, 3.3D-01, -1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.296960 1 C px 9 -0.731458 1 C pz - 3 -0.660914 1 C px 35 -0.573412 6 Cl px - 21 -0.469325 4 H s 23 0.469456 5 H s - 5 0.372604 1 C pz 31 0.350966 6 Cl px - 37 0.321464 6 Cl pz 33 -0.197022 6 Cl pz + 7 1.291461 1 C px 9 -0.741977 1 C pz + 3 -0.657997 1 C px 35 -0.572800 6 Cl px + 21 -0.470919 4 H s 23 0.465843 5 H s + 5 0.379078 1 C pz 31 0.351128 6 Cl px + 37 0.327411 6 Cl pz 33 -0.201341 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.666350D-01 + Vector 28 Occ=0.000000D+00 E= 9.646711D-01 MO Center= -2.2D-01, 1.4D-01, -3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.147536 1 C pz 8 0.897147 1 C py - 5 -0.607477 1 C pz 7 0.532349 1 C px - 19 -0.489095 3 H s 37 -0.466238 6 Cl pz - 4 -0.449503 1 C py 36 -0.363642 6 Cl py - 21 0.289210 4 H s 23 0.290418 5 H s + 9 1.140593 1 C pz 8 0.898389 1 C py + 5 -0.602817 1 C pz 7 0.544473 1 C px + 19 -0.491138 3 H s 37 -0.464320 6 Cl pz + 4 -0.449564 1 C py 36 -0.367726 6 Cl py + 23 0.293882 5 H s 3 -0.290582 1 C px center of mass @@ -14382,8 +14098,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ 846.244253920817 12.307340567530 -36.091701608015 - 12.307340567530 131.736712586181 -147.808811953566 - -36.091701608015 -147.808811953566 769.750286765025 + 12.307340567530 131.736712586181 -147.808811953567 + -36.091701608015 -147.808811953567 769.750286765025 Mulliken analysis of the total density -------------------------------------- @@ -14392,8 +14108,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 C 6 6.70 1.99 0.37 1.52 1.23 1.60 2 F 9 9.88 1.98 0.41 2.47 1.59 3.42 - 3 H 1 0.71 0.44 0.28 - 4 H 1 0.72 0.47 0.25 + 3 H 1 0.72 0.44 0.28 + 4 H 1 0.72 0.47 0.24 5 H 1 0.72 0.47 0.25 6 Cl 17 17.27 2.00 1.96 5.91 1.11 2.98 0.89 2.43 @@ -14404,19 +14120,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.292423 0.000000 17.137869 - 1 0 1 0 -4.058690 0.000000 26.803719 - 1 0 0 1 -3.194836 0.000000 35.005391 + 1 1 0 0 -1.291390 0.000000 17.137869 + 1 0 1 0 -4.070781 0.000000 26.803719 + 1 0 0 1 -3.197307 0.000000 35.005391 - 2 2 0 0 -19.938379 0.000000 26.706036 - 2 1 1 0 -3.416667 0.000000 6.768958 - 2 1 0 1 -2.207545 0.000000 38.107244 - 2 0 2 0 -50.785510 0.000000 377.078053 - 2 0 1 1 -13.196847 0.000000 96.348994 - 2 0 0 2 -25.909849 0.000000 94.100986 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.925142 0.000000 26.706036 + 2 1 1 0 -3.420803 0.000000 6.768958 + 2 1 0 1 -2.199893 0.000000 38.107244 + 2 0 2 0 -50.773067 0.000000 377.078053 + 2 0 1 1 -13.202534 0.000000 96.348994 + 2 0 0 2 -25.891196 0.000000 94.100986 NWChem Gradients Module ----------------------- @@ -14433,42 +14146,42 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.491484 0.879323 -0.721182 -0.003408 -0.013521 -0.009081 - 2 F 0.782580 5.745083 2.669649 0.003093 0.012707 0.008725 - 3 H -0.037501 2.517838 0.459690 0.000725 0.000395 0.000331 - 4 H 0.454853 0.853090 -2.515294 -0.000160 0.000310 0.000183 - 5 H -2.474466 0.474281 -0.867565 -0.000193 -0.000031 -0.000202 - 6 Cl 0.888274 -2.001363 1.072283 -0.000057 0.000140 0.000045 + 1 C -0.491484 0.879323 -0.721182 -0.003248 -0.013023 -0.008807 + 2 F 0.782580 5.745083 2.669649 0.002437 0.011021 0.008653 + 3 H -0.037501 2.517838 0.459690 0.001253 0.001677 0.000797 + 4 H 0.454853 0.853090 -2.515294 -0.000086 0.000055 -0.000198 + 5 H -2.474466 0.474281 -0.867565 -0.000228 0.000047 -0.000161 + 6 Cl 0.888274 -2.001363 1.072283 -0.000128 0.000222 -0.000285 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 10 - neb: final energy -595.64682363509269 - neb: sum0= 0.26556111343155442 180 + neb: final energy -595.64853155068727 + neb: sum0= 0.26686546982019016 180 neb: Initial Path Energy neb: ----------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.74546429491602 - neb: 3 -595.70178483007828 - neb: 4 -595.65191999629394 - neb: 5 -595.61697685748697 - neb: 6 -595.60710545138795 - neb: 7 -595.61662578440621 - neb: 8 -595.63484141130130 - neb: 9 -595.64656763390781 - neb: 10 -595.64682363509269 + neb: 1 -595.76451116536055 + neb: 2 -595.74610885409277 + neb: 3 -595.70249450312292 + neb: 4 -595.65268314974026 + neb: 5 -595.61741848572274 + neb: 6 -595.60745949487284 + neb: 7 -595.61763865671469 + neb: 8 -595.63503480959196 + neb: 9 -595.64837075140179 + neb: 10 -595.64853155068727 - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76264714259776 +energy= -595.764511 C -0.129967 1.217025 0.011417 F -0.349175 2.621331 -0.010145 H 0.429645 0.964579 0.895286 @@ -14476,71 +14189,71 @@ H 0.422060 0.933614 -0.867230 H -1.081276 0.715716 0.024032 Cl 0.244232 -1.971061 -0.001723 6 - energy= -595.74546429491602 -C -0.144936 1.134578 -0.032897 -F -0.264058 2.666737 0.148211 -H 0.380298 1.004498 0.823682 -H 0.401726 0.880119 -0.919427 -H -1.107170 0.664130 -0.030178 -Cl 0.269658 -1.868857 0.062246 +energy= -595.746109 +C -0.144954 1.134597 -0.032905 +F -0.264039 2.666743 0.148219 +H 0.380287 1.004485 0.823671 +H 0.401719 0.880120 -0.919429 +H -1.107159 0.664135 -0.030170 +Cl 0.269664 -1.868875 0.062251 6 - energy= -595.70178483007828 -C -0.159904 1.052131 -0.077211 -F -0.178941 2.712143 0.306567 -H 0.330952 1.044417 0.752078 -H 0.381393 0.826623 -0.971624 -H -1.133065 0.612543 -0.084387 -Cl 0.295083 -1.766654 0.126215 +energy= -595.702495 +C -0.159941 1.052168 -0.077227 +F -0.178902 2.712154 0.306582 +H 0.330929 1.044390 0.752055 +H 0.381378 0.826625 -0.971628 +H -1.133041 0.612554 -0.084371 +Cl 0.295096 -1.766689 0.126225 6 - energy= -595.65191999629394 -C -0.174220 0.966816 -0.121024 -F -0.094375 2.759114 0.464330 -H 0.281281 1.086308 0.680357 -H 0.361431 0.773346 -1.023218 -H -1.158619 0.561176 -0.137937 -Cl 0.320021 -1.665557 0.189129 +energy= -595.652683 +C -0.174228 0.966890 -0.121065 +F -0.094350 2.759134 0.464357 +H 0.281249 1.086266 0.680318 +H 0.361415 0.773352 -1.023231 +H -1.158600 0.561169 -0.137875 +Cl 0.320033 -1.665607 0.189133 6 - energy= -595.61697685748697 -C -0.188318 0.880545 -0.164669 -F -0.009994 2.806606 0.621895 -H 0.231500 1.128857 0.608598 -H 0.341593 0.720142 -1.074611 -H -1.184060 0.509882 -0.191267 -Cl 0.344797 -1.564828 0.251692 +energy= -595.617418 +C -0.188281 0.880662 -0.164742 +F -0.009993 2.806636 0.621935 +H 0.231461 1.128798 0.608540 +H 0.341577 0.720152 -1.074635 +H -1.184050 0.509849 -0.191146 +Cl 0.344805 -1.564893 0.251686 6 - energy= -595.60710545138795 -C -0.202446 0.795853 -0.208171 -F 0.074639 2.853556 0.779803 -H 0.181400 1.170882 0.536155 -H 0.321580 0.666654 -1.125987 -H -1.209316 0.458355 -0.244730 -Cl 0.369661 -1.464097 0.314568 +energy= -595.607459 +C -0.202362 0.795666 -0.208104 +F 0.074583 2.853576 0.779685 +H 0.181387 1.170758 0.536130 +H 0.321567 0.666723 -1.125938 +H -1.209300 0.458342 -0.244552 +Cl 0.369644 -1.463862 0.314417 6 - energy= -595.61662578440621 -C -0.216604 0.712740 -0.251529 -F 0.159524 2.899964 0.938052 -H 0.130979 1.212383 0.463028 -H 0.301393 0.612884 -1.177345 -H -1.234386 0.406594 -0.298327 -Cl 0.394612 -1.363361 0.377758 +energy= -595.617639 +C -0.216471 0.711902 -0.251151 +F 0.159377 2.899954 0.937607 +H 0.131025 1.212146 0.463088 +H 0.301387 0.613065 -1.177141 +H -1.234350 0.406651 -0.298093 +Cl 0.394549 -1.362514 0.377327 6 - energy= -595.63484141130130 -C -0.230873 0.629839 -0.294891 -F 0.244403 2.946481 1.096293 -H 0.080607 1.253384 0.389858 -H 0.281191 0.559098 -1.228660 -H -1.259438 0.354796 -0.351922 -Cl 0.419628 -1.262395 0.440960 +energy= -595.635035 +C -0.230723 0.628662 -0.294346 +F 0.244212 2.946452 1.095678 +H 0.080687 1.253098 0.389967 +H 0.281191 0.559334 -1.228375 +H -1.259391 0.354892 -0.351675 +Cl 0.419543 -1.261234 0.440389 6 - energy= -595.64656763390781 -C -0.245477 0.547578 -0.338262 -F 0.329263 2.993324 1.254505 -H 0.030381 1.292883 0.316558 -H 0.260944 0.505267 -1.279848 -H -1.284434 0.302887 -0.405509 -Cl 0.444841 -1.160735 0.504194 +energy= -595.648371 +C -0.245403 0.546989 -0.337990 +F 0.329168 2.993309 1.254197 +H 0.030421 1.292740 0.316612 +H 0.260944 0.505385 -1.279705 +H -1.284411 0.302936 -0.405385 +Cl 0.444798 -1.160155 0.503908 6 - energy= -595.64682363509269 +energy= -595.648532 C -0.260082 0.465317 -0.381633 F 0.414123 3.040166 1.412717 H -0.019845 1.332382 0.243257 @@ -14548,31 +14261,57 @@ H 0.240698 0.451436 -1.331036 H -1.309431 0.250979 -0.459095 Cl 0.470054 -1.059075 0.567428 - neb:Path Energy, Path Distance, |G_neb|: -2863.3101177437920 4.8069662562475894 0.51532622039981080 + neb:Path Energy, Path Distance, |G_neb|: -2863.3210665434308 4.8069777153858055 0.51659023395742798 neb: iteration # 1 neb: using fixed point - neb: ||,= 5.1532622039981081E-002 0.26556111343155442 + neb: ||,= 5.1659023395742798E-002 0.26686546982019016 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.27608646 2.14873159 -0.06475503 2.000 + 2 -0.49781902 5.03591943 0.28118236 1.720 + 3 0.72034233 1.89598996 1.55893937 1.300 + 4 0.75880478 1.66289105 -1.73878112 1.300 + 5 -2.09321165 1.25467623 -0.05805444 1.300 + 6 0.51022655 -3.52995681 0.11904981 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 107.356 angstrom**2 + molecular volume = 66.249 angstrom**3 + G(cav/disp) = 1.397 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -14581,31 +14320,6 @@ Cl 0.470054 -1.059075 0.567428 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.27599959 2.14865024 -0.06471617 2.000 - 2 -0.49790630 5.03583372 0.28113690 1.720 - 3 0.72039904 1.89610823 1.55897926 1.300 - 4 0.75881303 1.66288792 -1.73878033 1.300 - 5 -2.09326104 1.25463661 -0.05808814 1.300 - 6 0.51021137 -3.52986528 0.11904943 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 180 ) 180 - 2 ( 25, 374 ) 374 - 3 ( 9, 130 ) 130 - 4 ( 10, 141 ) 141 - 5 ( 14, 133 ) 133 - 6 ( 28, 509 ) 509 - number of -cosmo- surface points = 104 - molecular surface = 91.269 angstrom**2 - molecular volume = 56.390 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -14641,7 +14355,7 @@ Cl 0.470054 -1.059075 0.567428 - Forming initial guess at 32.0s + Forming initial guess at 39.0s Loading old vectors from job with title : @@ -14649,7 +14363,7 @@ Cl 0.470054 -1.059075 0.567428 F-CH3-Cl- NEB calculations - Starting SCF solution at 32.0s + Starting SCF solution at 39.0s @@ -14662,282 +14376,268 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.817D+04 #integrals = 1.667D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7461370293 1.31D-02 3.19D-03 31.5 - 2 -595.7461503791 2.03D-04 1.05D-04 31.6 - 3 -595.7461509477 1.78D-05 8.87D-06 31.6 - 4 -595.7461509582 1.13D-06 5.19D-07 31.7 - 5 -595.7461509602 2.15D-07 7.26D-08 31.8 + 1 -595.7467835422 1.31D-02 3.19D-03 39.0 + 2 -595.7467959246 2.18D-04 1.15D-04 39.2 + 3 -595.7467959336 2.25D-05 1.17D-05 39.4 + 4 -595.7467959315 2.49D-06 1.33D-06 39.6 + 5 -595.7467959269 3.00D-07 1.56D-07 39.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7461509602 - (electrostatic) solvation energy = 595.7461509602 (******** kcal/mol) + sol phase energy = -595.7467959269 + (electrostatic) solvation energy = 595.7467959269 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.746150960214 - One-electron energy = -999.729370499157 - Two-electron energy = 317.409970859785 - Nuclear repulsion energy = 80.075274830837 - COSMO energy = 6.497973848321 + Total SCF energy = -595.746795926918 + One-electron energy = -999.824084263416 + Two-electron energy = 317.409770003297 + Nuclear repulsion energy = 80.074194624701 + COSMO energy = 6.593323708501 - Time for solution = 0.4s + Time for solution = 0.7s Final eigenvalues ----------------- 1 - 1 -103.9737 - 2 -26.0826 - 3 -11.2222 - 4 -10.3627 - 5 -7.8255 - 6 -7.8255 - 7 -7.8255 - 8 -1.4870 - 9 -0.9520 - 10 -0.9312 - 11 -0.6474 - 12 -0.6298 - 13 -0.5743 - 14 -0.5140 - 15 -0.5135 - 16 -0.3638 - 17 -0.3636 - 18 -0.3604 - 19 0.2844 - 20 0.3181 - 21 0.3642 - 22 0.3774 - 23 0.7363 - 24 0.8626 - 25 0.8676 - 26 0.8722 - 27 0.9375 - 28 0.9521 + 1 -103.9775 + 2 -26.0839 + 3 -11.2240 + 4 -10.3665 + 5 -7.8293 + 6 -7.8293 + 7 -7.8293 + 8 -1.4881 + 9 -0.9551 + 10 -0.9340 + 11 -0.6491 + 12 -0.6311 + 13 -0.5756 + 14 -0.5154 + 15 -0.5150 + 16 -0.3675 + 17 -0.3674 + 18 -0.3642 + 19 0.2826 + 20 0.3165 + 21 0.3626 + 22 0.3759 + 23 0.7329 + 24 0.8593 + 25 0.8643 + 26 0.8686 + 27 0.9357 + 28 0.9507 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.487035D+00 + Vector 8 Occ=2.000000D+00 E=-1.488090D+00 MO Center= -2.5D-01, 2.6D+00, 1.4D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.782175 2 F s 10 -0.246750 2 F s - 11 0.235595 2 F s + 15 0.782086 2 F s 10 -0.246739 2 F s + 11 0.235632 2 F s - Vector 9 Occ=2.000000D+00 E=-9.519608D-01 - MO Center= 8.3D-02, -4.5D-01, 3.5D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-9.550589D-01 + MO Center= 1.0D-01, -5.8D-01, 3.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.401789 6 Cl s 34 0.401770 6 Cl s - 6 0.392273 1 C s 26 -0.335314 6 Cl s - 15 -0.163573 2 F s + 30 0.418160 6 Cl s 34 0.419049 6 Cl s + 6 0.372597 1 C s 26 -0.349208 6 Cl s + 15 -0.155116 2 F s - Vector 10 Occ=2.000000D+00 E=-9.312242D-01 - MO Center= 6.3D-02, -2.7D-01, 3.6D-02, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.339691D-01 + MO Center= 4.6D-02, -1.4D-01, 3.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.433864 1 C s 34 -0.397811 6 Cl s - 30 -0.381934 6 Cl s 26 0.322492 6 Cl s - 15 -0.182318 2 F s 2 0.158826 1 C s + 6 0.451013 1 C s 34 -0.379599 6 Cl s + 30 -0.363921 6 Cl s 26 0.307396 6 Cl s + 15 -0.189104 2 F s 2 0.165083 1 C s + 1 -0.155710 1 C s - Vector 11 Occ=2.000000D+00 E=-6.473726D-01 + Vector 11 Occ=2.000000D+00 E=-6.491126D-01 MO Center= -1.6D-01, 1.6D+00, 7.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.271934 1 C pz 18 0.268027 2 F pz - 14 0.247817 2 F pz 9 0.224332 1 C pz - 19 0.184425 3 H s 16 0.176492 2 F px - 12 0.162487 2 F px 3 0.153559 1 C px + 5 0.271841 1 C pz 18 0.265720 2 F pz + 14 0.245814 2 F pz 9 0.223687 1 C pz + 19 0.185316 3 H s 16 0.176783 2 F px + 12 0.162844 2 F px 3 0.155081 1 C px - Vector 12 Occ=2.000000D+00 E=-6.298149D-01 - MO Center= -2.4D-01, 1.7D+00, -4.8D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-6.310998D-01 + MO Center= -2.4D-01, 1.7D+00, -5.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.313172 2 F px 12 0.288607 2 F px - 3 0.253349 1 C px 7 0.243289 1 C px - 18 -0.186798 2 F pz 14 -0.172104 2 F pz - 21 0.155864 4 H s 23 -0.154048 5 H s - 5 -0.150895 1 C pz + 16 0.310821 2 F px 12 0.286702 2 F px + 3 0.253469 1 C px 7 0.242614 1 C px + 18 -0.187435 2 F pz 14 -0.172868 2 F pz + 21 0.156917 4 H s 23 -0.154350 5 H s + 5 -0.152691 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.743435D-01 + Vector 13 Occ=2.000000D+00 E=-5.756282D-01 MO Center= -2.2D-01, 2.2D+00, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.463364 2 F py 13 0.388931 2 F py - 4 -0.240848 1 C py 18 0.203044 2 F pz - 14 0.175483 2 F pz 8 -0.174230 1 C py + 17 0.463057 2 F py 13 0.388890 2 F py + 4 -0.241078 1 C py 18 0.202223 2 F pz + 8 -0.175012 1 C py 14 0.174859 2 F pz - Vector 14 Occ=2.000000D+00 E=-5.140371D-01 - MO Center= -2.9D-01, 1.9D+00, -1.9D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-5.153804D-01 + MO Center= -3.1D-01, 1.9D+00, 3.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.456262 2 F px 12 0.388367 2 F px - 3 -0.253432 1 C px 24 0.202368 5 H s - 23 0.189072 5 H s 22 -0.171832 4 H s - 18 -0.168301 2 F pz 21 -0.160125 4 H s + 16 0.488793 2 F px 12 0.416369 2 F px + 3 -0.268156 1 C px 24 0.209379 5 H s + 23 0.194595 5 H s - Vector 15 Occ=2.000000D+00 E=-5.134868D-01 - MO Center= -1.2D-01, 2.0D+00, 1.6D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-5.149884D-01 + MO Center= -1.0D-01, 2.0D+00, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.444375 2 F pz 14 0.379181 2 F pz - 5 -0.250718 1 C pz 19 -0.204165 3 H s - 16 0.185349 2 F px 20 -0.164873 3 H s - 17 -0.159165 2 F py 12 0.157985 2 F px + 18 0.473226 2 F pz 14 0.403847 2 F pz + 5 -0.265009 1 C pz 19 -0.188644 3 H s + 17 -0.162731 2 F py 22 0.159408 4 H s + 20 -0.152762 3 H s - Vector 16 Occ=2.000000D+00 E=-3.637718D-01 + Vector 16 Occ=2.000000D+00 E=-3.675463D-01 MO Center= 2.7D-01, -1.9D+00, 6.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580835 6 Cl pz 33 0.550376 6 Cl pz - 29 -0.263387 6 Cl pz + 37 0.561672 6 Cl pz 33 0.532465 6 Cl pz + 29 -0.254791 6 Cl pz 35 0.152083 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.635559D-01 - MO Center= 2.7D-01, -1.9D+00, 6.3D-02, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.673813D-01 + MO Center= 2.7D-01, -1.9D+00, 6.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.578099 6 Cl px 31 0.548240 6 Cl px - 27 -0.262316 6 Cl px + 35 0.561117 6 Cl px 31 0.532218 6 Cl px + 27 -0.254642 6 Cl px 37 -0.151303 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.603691D-01 + Vector 18 Occ=2.000000D+00 E=-3.642462D-01 MO Center= 2.6D-01, -1.8D+00, 6.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575113 6 Cl py 32 0.551023 6 Cl py - 28 -0.263025 6 Cl py + 36 0.577035 6 Cl py 32 0.552878 6 Cl py + 28 -0.263910 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.844287D-01 - MO Center= -1.3D-01, 1.4D+00, 5.2D-02, r^2= 1.9D+00 + Vector 19 Occ=0.000000D+00 E= 2.825985D-01 + MO Center= -1.3D-01, 1.4D+00, 5.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.921783 1 C py 20 0.804541 3 H s - 6 -0.650377 1 C s 15 -0.464500 2 F s - 17 0.423335 2 F py 4 0.349704 1 C py - 24 0.318054 5 H s 22 0.301300 4 H s - 7 -0.269856 1 C px 9 -0.246297 1 C pz + 8 0.921788 1 C py 20 0.801617 3 H s + 6 -0.642771 1 C s 15 -0.465197 2 F s + 17 0.424553 2 F py 4 0.349345 1 C py + 24 0.316484 5 H s 22 0.294480 4 H s + 7 -0.267801 1 C px 9 -0.248158 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.181248D-01 - MO Center= -2.5D-01, 7.9D-01, -3.4D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 3.165008D-01 + MO Center= -2.6D-01, 7.9D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.185994 1 C s 22 -1.248120 4 H s - 24 -1.203707 5 H s 20 -0.590216 3 H s - 9 -0.309737 1 C pz 17 0.225977 2 F py - 8 -0.180356 1 C py 30 0.179757 6 Cl s - 15 -0.178047 2 F s 1 -0.173841 1 C s + 6 2.189097 1 C s 22 -1.236179 4 H s + 24 -1.213538 5 H s 20 -0.598182 3 H s + 9 -0.300173 1 C pz 17 0.225090 2 F py + 8 -0.183698 1 C py 30 0.182091 6 Cl s + 15 -0.176906 2 F s 1 -0.173934 1 C s - Vector 21 Occ=0.000000D+00 E= 3.641646D-01 - MO Center= -3.6D-01, 7.7D-01, -4.4D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.626417D-01 + MO Center= -3.5D-01, 7.7D-01, -4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.529976 5 H s 22 1.492308 4 H s - 7 -1.206798 1 C px 9 0.700459 1 C pz - 3 -0.272078 1 C px 8 -0.169440 1 C py - 5 0.157961 1 C pz + 24 -1.526212 5 H s 22 1.495443 4 H s + 7 -1.211512 1 C px 9 0.691085 1 C pz + 3 -0.273239 1 C px 8 -0.169847 1 C py + 5 0.156673 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.774365D-01 - MO Center= 2.8D-01, 9.7D-01, 6.4D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.758779D-01 + MO Center= 2.8D-01, 9.7D-01, 6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.057670 3 H s 9 -1.258338 1 C pz - 7 -0.687807 1 C px 22 -0.669198 4 H s - 24 -0.668154 5 H s 6 -0.650255 1 C s - 8 -0.374464 1 C py 5 -0.239608 1 C pz - 15 0.220760 2 F s 17 -0.198449 2 F py + 20 2.054960 3 H s 9 -1.264028 1 C pz + 22 -0.684836 4 H s 7 -0.677585 1 C px + 24 -0.658318 5 H s 6 -0.643849 1 C s + 8 -0.373056 1 C py 5 -0.241805 1 C pz + 15 0.220076 2 F s 17 -0.197996 2 F py - Vector 23 Occ=0.000000D+00 E= 7.363178D-01 - MO Center= 2.5D-01, -1.7D+00, 5.6D-02, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 7.329165D-01 + MO Center= 2.4D-01, -1.7D+00, 5.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.740654 6 Cl s 34 -1.597325 6 Cl s - 26 -0.417536 6 Cl s 6 -0.377541 1 C s - 4 -0.281167 1 C py 8 0.203908 1 C py - 20 0.157388 3 H s + 30 1.740593 6 Cl s 34 -1.597490 6 Cl s + 26 -0.417462 6 Cl s 6 -0.382957 1 C s + 4 -0.282739 1 C py 8 0.203755 1 C py + 20 0.159278 3 H s - Vector 24 Occ=0.000000D+00 E= 8.626318D-01 - MO Center= 1.5D-01, -1.3D+00, 3.2D-03, r^2= 3.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.592799D-01 + MO Center= 1.5D-01, -1.3D+00, 6.5D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.044940 6 Cl pz 37 -0.961480 6 Cl pz - 9 -0.691324 1 C pz 31 0.353426 6 Cl px - 35 -0.325433 6 Cl px 29 -0.304075 6 Cl pz - 19 0.298377 3 H s 7 -0.277456 1 C px - 20 0.258140 3 H s 5 0.242377 1 C pz + 33 1.050574 6 Cl pz 37 -0.967094 6 Cl pz + 9 -0.680088 1 C pz 31 0.358967 6 Cl px + 35 -0.330622 6 Cl px 29 -0.305677 6 Cl pz + 19 0.292750 3 H s 7 -0.272890 1 C px + 20 0.255852 3 H s 5 0.235708 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.676493D-01 - MO Center= 2.2D-01, -1.4D+00, 6.7D-02, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.642650D-01 + MO Center= 2.3D-01, -1.5D+00, 6.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.036971 6 Cl px 35 -0.959321 6 Cl px - 7 -0.541484 1 C px 33 -0.409623 6 Cl pz - 37 0.378342 6 Cl pz 32 0.305548 6 Cl py - 27 -0.301319 6 Cl px 36 -0.275808 6 Cl py - 21 0.222052 4 H s 23 -0.221645 5 H s + 31 1.055642 6 Cl px 35 -0.976751 6 Cl px + 7 -0.533710 1 C px 33 -0.407872 6 Cl pz + 37 0.376944 6 Cl pz 27 -0.306726 6 Cl px + 32 0.259035 6 Cl py 36 -0.234714 6 Cl py + 23 -0.226057 5 H s 21 0.213212 4 H s - Vector 26 Occ=0.000000D+00 E= 8.721809D-01 - MO Center= 1.9D-01, -1.2D+00, 4.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 8.686132D-01 + MO Center= 1.9D-01, -1.2D+00, 4.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.006113 6 Cl py 36 -0.891486 6 Cl py - 4 -0.467429 1 C py 8 0.408671 1 C py - 31 -0.348770 6 Cl px 35 0.317863 6 Cl px - 6 -0.312832 1 C s 28 -0.294951 6 Cl py - 23 0.193001 5 H s 34 0.180628 6 Cl s + 32 1.023142 6 Cl py 36 -0.907774 6 Cl py + 4 -0.466483 1 C py 8 0.401652 1 C py + 6 -0.317759 1 C s 28 -0.299859 6 Cl py + 31 -0.296094 6 Cl px 35 0.269140 6 Cl px + 34 0.191924 6 Cl s 23 0.180775 5 H s - Vector 27 Occ=0.000000D+00 E= 9.375283D-01 - MO Center= -1.4D-01, 5.7D-01, -1.6D-01, r^2= 3.5D+00 + Vector 27 Occ=0.000000D+00 E= 9.356644D-01 + MO Center= -1.4D-01, 6.0D-01, -1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.154892 1 C pz 7 0.723906 1 C px - 5 -0.584253 1 C pz 19 -0.484624 3 H s - 33 0.476482 6 Cl pz 37 -0.470295 6 Cl pz - 3 -0.380456 1 C px 31 0.280701 6 Cl px - 35 -0.277438 6 Cl px 23 0.269851 5 H s + 9 1.159104 1 C pz 7 0.730690 1 C px + 5 -0.585023 1 C pz 19 -0.488113 3 H s + 33 0.466831 6 Cl pz 37 -0.461454 6 Cl pz + 3 -0.383288 1 C px 31 0.276381 6 Cl px + 23 0.272371 5 H s 35 -0.273596 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.520943D-01 - MO Center= -5.5D-02, 8.2D-01, 8.5D-02, r^2= 3.0D+00 + Vector 28 Occ=0.000000D+00 E= 9.506592D-01 + MO Center= -5.7D-02, 8.4D-01, 8.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.119697 1 C px 9 -0.719828 1 C pz - 3 -0.606553 1 C px 21 -0.472037 4 H s - 23 0.449039 5 H s 5 0.387549 1 C pz - 31 0.374768 6 Cl px 35 -0.376073 6 Cl px - 33 -0.250275 6 Cl pz 37 0.250591 6 Cl pz + 7 1.121534 1 C px 9 -0.725398 1 C pz + 3 -0.606383 1 C px 21 -0.474743 4 H s + 23 0.450144 5 H s 5 0.389878 1 C pz + 35 -0.368084 6 Cl px 31 0.366092 6 Cl px + 33 -0.246432 6 Cl pz 37 0.247182 6 Cl pz center of mass -------------- - x = 0.06451930 y = 0.04163684 z = 0.12302854 + x = 0.06453568 y = 0.04162710 z = 0.12303439 moments of inertia (a.u.) ------------------ - 987.282768625790 117.914339802261 0.943974092255 - 117.914339802261 26.462194409991 -10.171861340747 - 0.943974092255 -10.171861340747 1000.738837250754 + 987.326000056385 117.913045844629 0.944014904904 + 117.913045844629 26.461534371470 -10.175011613898 + 0.944014904904 -10.175011613898 1000.780761858655 Mulliken analysis of the total density -------------------------------------- @@ -14945,10 +14645,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 C 6 6.25 1.99 0.39 1.53 1.05 1.29 - 2 F 9 9.47 1.98 0.44 2.44 1.55 3.05 + 2 F 9 9.46 1.98 0.44 2.44 1.55 3.05 3 H 1 0.75 0.52 0.23 4 H 1 0.77 0.49 0.29 - 5 H 1 0.77 0.49 0.28 + 5 H 1 0.77 0.49 0.29 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 Multipole analysis of the density wrt the origin @@ -14958,19 +14658,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.389185 0.000000 1.922390 - 1 0 1 0 2.129373 0.000000 3.020328 - 1 0 0 1 -0.261100 0.000000 3.927886 + 1 1 0 0 -0.388749 0.000000 1.922897 + 1 0 1 0 2.133480 0.000000 3.019956 + 1 0 0 1 -0.263184 0.000000 3.928062 - 2 2 0 0 -20.345436 0.000000 12.590131 - 2 1 1 0 2.820912 0.000000 -56.739642 - 2 1 0 1 0.012698 0.000000 -0.194791 - 2 0 2 0 -42.244356 0.000000 475.690445 - 2 0 1 1 -0.116509 0.000000 4.755347 - 2 0 0 2 -20.001896 0.000000 6.434555 - - - Parallel integral file used 4 records with 0 large values + 2 2 0 0 -20.344773 0.000000 12.589598 + 2 1 1 0 2.808860 0.000000 -56.739254 + 2 1 0 1 0.009709 0.000000 -0.194818 + 2 0 2 0 -42.185188 0.000000 475.710959 + 2 0 1 1 -0.120784 0.000000 4.756657 + 2 0 0 2 -20.001175 0.000000 6.434692 NWChem Gradients Module ----------------------- @@ -14987,42 +14684,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.276000 2.148650 -0.064716 0.015480 -0.062438 0.012085 - 2 F -0.497906 5.035834 0.281137 0.008492 0.044775 0.025199 - 3 H 0.720399 1.896108 1.558979 -0.026467 0.029770 -0.037230 - 4 H 0.758813 1.662888 -1.738780 -0.000935 -0.009357 0.001266 - 5 H -2.093261 1.254637 -0.058088 0.004044 -0.008102 -0.001478 - 6 Cl 0.510211 -3.529865 0.119049 -0.000614 0.005352 0.000158 + 1 C -0.276086 2.148732 -0.064755 0.015953 -0.062844 0.012343 + 2 F -0.497819 5.035919 0.281182 0.007910 0.044006 0.024751 + 3 H 0.720342 1.895990 1.558939 -0.026067 0.030655 -0.036975 + 4 H 0.758805 1.662891 -1.738781 -0.000959 -0.009324 0.001284 + 5 H -2.093212 1.254676 -0.058054 0.003829 -0.008337 -0.001604 + 6 Cl 0.510227 -3.529957 0.119050 -0.000666 0.005844 0.000200 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.74615096021409 + neb: final energy -595.74679592691791 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.30668507 1.99263945 -0.15252833 2.000 + 2 -0.33678514 5.12157624 0.58063134 1.720 + 3 0.62950370 1.97101843 1.42773146 1.300 + 4 0.72032272 1.56184872 -1.83802138 1.300 + 5 -2.14268267 1.15720100 -0.16083839 1.300 + 6 0.55858298 -3.33603242 0.24060626 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.205 angstrom**2 + molecular volume = 66.849 angstrom**3 + G(cav/disp) = 1.401 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -15031,31 +14754,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.30654604 1.99253447 -0.15251903 2.000 - 2 -0.33692009 5.12151986 0.58058598 1.720 - 3 0.62956446 1.97105543 1.42778553 1.300 - 4 0.72035645 1.56185710 -1.83800284 1.300 - 5 -2.14275289 1.15716747 -0.16086562 1.300 - 6 0.55855463 -3.33588289 0.24059693 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 176 ) 176 - 2 ( 24, 388 ) 388 - 3 ( 8, 111 ) 111 - 4 ( 10, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.543 angstrom**2 - molecular volume = 55.951 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -15091,7 +14789,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 32.9s + Forming initial guess at 39.9s Loading old vectors from job with title : @@ -15099,7 +14797,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 32.9s + Starting SCF solution at 39.9s @@ -15112,292 +14810,276 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.889D+04 #integrals = 1.688D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7035067009 1.92D-02 5.40D-03 32.4 - 2 -595.7035378938 3.13D-04 1.96D-04 32.4 - 3 -595.7035381639 3.07D-05 1.65D-05 32.5 - 4 -595.7035381159 1.91D-06 1.07D-06 32.6 - 5 -595.7035381945 3.96D-07 1.76D-07 32.6 + 1 -595.7042183842 1.92D-02 5.46D-03 40.0 + 2 -595.7042479376 3.28D-04 2.01D-04 40.1 + 3 -595.7042479596 3.59D-05 2.01D-05 40.4 + 4 -595.7042479627 4.56D-06 2.65D-06 40.5 + 5 -595.7042479591 6.39D-07 3.61D-07 40.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7035381945 - (electrostatic) solvation energy = 595.7035381945 (******** kcal/mol) + sol phase energy = -595.7042479591 + (electrostatic) solvation energy = 595.7042479591 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.703538194520 - One-electron energy = -999.801709324599 - Two-electron energy = 317.582971232988 - Nuclear repulsion energy = 80.005596258405 - COSMO energy = 6.509603638686 + Total SCF energy = -595.704247959123 + One-electron energy = -999.878033534008 + Two-electron energy = 317.582809784500 + Nuclear repulsion energy = 80.004272820568 + COSMO energy = 6.586702969817 - Time for solution = 0.4s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -103.9764 - 2 -26.0466 - 3 -11.2290 - 4 -10.3653 - 5 -7.8282 - 6 -7.8280 - 7 -7.8280 - 8 -1.4370 - 9 -0.9627 - 10 -0.9334 - 11 -0.6496 - 12 -0.6109 - 13 -0.5248 - 14 -0.5099 - 15 -0.4955 - 16 -0.3659 - 17 -0.3656 - 18 -0.3609 - 19 0.2203 - 20 0.3123 - 21 0.3601 - 22 0.3827 - 23 0.7372 - 24 0.8525 - 25 0.8620 - 26 0.8926 - 27 0.9297 - 28 0.9460 + 1 -103.9796 + 2 -26.0476 + 3 -11.2301 + 4 -10.3686 + 5 -7.8315 + 6 -7.8313 + 7 -7.8313 + 8 -1.4378 + 9 -0.9649 + 10 -0.9358 + 11 -0.6507 + 12 -0.6118 + 13 -0.5257 + 14 -0.5107 + 15 -0.4965 + 16 -0.3692 + 17 -0.3690 + 18 -0.3641 + 19 0.2190 + 20 0.3114 + 21 0.3593 + 22 0.3816 + 23 0.7343 + 24 0.8499 + 25 0.8590 + 26 0.8896 + 27 0.9281 + 28 0.9449 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.436974D+00 + Vector 8 Occ=2.000000D+00 E=-1.437754D+00 MO Center= -1.8D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.793092 2 F s 10 -0.249148 2 F s - 11 0.237785 2 F s + 15 0.793079 2 F s 10 -0.249152 2 F s + 11 0.237823 2 F s - Vector 9 Occ=2.000000D+00 E=-9.626901D-01 - MO Center= 4.1D-02, -8.3D-02, 3.6D-02, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-9.648763D-01 + MO Center= 5.6D-02, -1.8D-01, 4.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.444640 1 C s 30 0.350356 6 Cl s - 34 0.342716 6 Cl s 26 -0.290681 6 Cl s - 2 0.171001 1 C s 1 -0.158197 1 C s - 15 -0.153301 2 F s + 6 0.430479 1 C s 30 0.365471 6 Cl s + 34 0.358823 6 Cl s 26 -0.303548 6 Cl s + 2 0.165611 1 C s 1 -0.153226 1 C s - Vector 10 Occ=2.000000D+00 E=-9.333943D-01 - MO Center= 1.3D-01, -6.3D-01, 7.4D-02, r^2= 3.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.357851D-01 + MO Center= 1.1D-01, -5.3D-01, 6.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.449860 6 Cl s 30 0.429721 6 Cl s - 6 -0.384024 1 C s 26 -0.363300 6 Cl s + 34 -0.437208 6 Cl s 30 -0.416880 6 Cl s + 6 0.400091 1 C s 26 0.352615 6 Cl s + 2 0.150695 1 C s - Vector 11 Occ=2.000000D+00 E=-6.496025D-01 - MO Center= -1.3D-01, 1.3D+00, 4.4D-02, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.507058D-01 + MO Center= -1.3D-01, 1.3D+00, 4.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.316537 1 C pz 9 0.226114 1 C pz - 19 0.225731 3 H s 3 0.179088 1 C px - 17 -0.155449 2 F py + 5 0.316286 1 C pz 9 0.225610 1 C pz + 19 0.225943 3 H s 3 0.179619 1 C px + 17 -0.155035 2 F py - Vector 12 Occ=2.000000D+00 E=-6.109205D-01 + Vector 12 Occ=2.000000D+00 E=-6.118203D-01 MO Center= -2.3D-01, 1.3D+00, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.304216 1 C px 7 0.262797 1 C px - 16 0.210110 2 F px 21 0.198279 4 H s - 23 -0.195135 5 H s 12 0.193042 2 F px - 5 -0.182029 1 C pz 9 -0.157174 1 C pz + 3 0.304156 1 C px 7 0.262216 1 C px + 16 0.209047 2 F px 21 0.198681 4 H s + 23 -0.195293 5 H s 12 0.192213 2 F px + 5 -0.182818 1 C pz 9 -0.157401 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.248140D-01 + Vector 13 Occ=2.000000D+00 E=-5.257450D-01 MO Center= -1.7D-01, 2.4D+00, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.438876 2 F pz 14 0.375797 2 F pz - 17 0.252836 2 F py 16 0.217079 2 F px - 13 0.211627 2 F py 12 0.186575 2 F px - 8 -0.169016 1 C py 4 -0.165866 1 C py + 18 0.438091 2 F pz 14 0.375165 2 F pz + 17 0.252701 2 F py 16 0.217986 2 F px + 13 0.211595 2 F py 12 0.187390 2 F px + 8 -0.169396 1 C py 4 -0.166029 1 C py - Vector 14 Occ=2.000000D+00 E=-5.099170D-01 + Vector 14 Occ=2.000000D+00 E=-5.106977D-01 MO Center= -2.0D-01, 2.3D+00, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.483832 2 F px 12 0.414089 2 F px - 18 -0.278094 2 F pz 14 -0.237952 2 F pz - 3 -0.167060 1 C px 22 -0.152424 4 H s - 24 0.151952 5 H s + 16 0.484133 2 F px 12 0.414549 2 F px + 18 -0.278438 2 F pz 14 -0.238375 2 F pz + 3 -0.166711 1 C px 22 -0.152022 4 H s + 24 0.151951 5 H s - Vector 15 Occ=2.000000D+00 E=-4.954796D-01 + Vector 15 Occ=2.000000D+00 E=-4.965131D-01 MO Center= -1.2D-01, 2.2D+00, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.420453 2 F py 13 0.351369 2 F py - 18 -0.252516 2 F pz 14 -0.217351 2 F pz - 16 -0.205415 2 F px 5 0.178141 1 C pz - 12 -0.175368 2 F px 19 0.167649 3 H s + 17 0.420164 2 F py 13 0.351220 2 F py + 18 -0.253505 2 F pz 14 -0.218194 2 F pz + 16 -0.204461 2 F px 5 0.177922 1 C pz + 12 -0.174512 2 F px 19 0.167253 3 H s - Vector 16 Occ=2.000000D+00 E=-3.659433D-01 + Vector 16 Occ=2.000000D+00 E=-3.692069D-01 MO Center= 2.9D-01, -1.8D+00, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.540437 6 Cl pz 33 0.513554 6 Cl pz - 29 -0.245611 6 Cl pz 35 0.214403 6 Cl px - 31 0.203745 6 Cl px + 37 0.581178 6 Cl pz 33 0.552417 6 Cl pz + 29 -0.264181 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.656257D-01 + Vector 17 Occ=2.000000D+00 E=-3.690041D-01 MO Center= 2.9D-01, -1.8D+00, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.537571 6 Cl px 31 0.511300 6 Cl px - 27 -0.244476 6 Cl px 37 -0.213531 6 Cl pz - 33 -0.203074 6 Cl pz + 35 0.578744 6 Cl px 31 0.550401 6 Cl px + 27 -0.263181 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.609134D-01 + Vector 18 Occ=2.000000D+00 E=-3.641407D-01 MO Center= 2.8D-01, -1.6D+00, 1.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.573371 6 Cl py 32 0.545277 6 Cl py - 28 -0.260527 6 Cl py + 36 0.573332 6 Cl py 32 0.545304 6 Cl py + 28 -0.260528 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.202510D-01 + Vector 19 Occ=0.000000D+00 E= 2.190427D-01 MO Center= -1.9D-01, 1.4D+00, -4.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.705168 1 C py 17 0.422604 2 F py - 4 0.394037 1 C py 15 -0.353572 2 F s - 20 0.306497 3 H s 13 0.261357 2 F py - 7 -0.217730 1 C px 9 -0.212469 1 C pz + 8 0.705446 1 C py 17 0.422919 2 F py + 4 0.393535 1 C py 15 -0.353569 2 F s + 20 0.306829 3 H s 13 0.261563 2 F py + 7 -0.216892 1 C px 9 -0.212891 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.122984D-01 - MO Center= -2.6D-01, 7.3D-01, -3.6D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.113832D-01 + MO Center= -2.6D-01, 7.3D-01, -3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.274313 1 C s 22 -1.288904 4 H s - 24 -1.263520 5 H s 20 -0.779311 3 H s - 8 -0.448583 1 C py 9 -0.241034 1 C pz - 1 -0.158429 1 C s + 6 2.275663 1 C s 22 -1.282257 4 H s + 24 -1.267166 5 H s 20 -0.783472 3 H s + 8 -0.448328 1 C py 9 -0.235942 1 C pz + 1 -0.158506 1 C s - Vector 21 Occ=0.000000D+00 E= 3.601045D-01 - MO Center= -3.7D-01, 7.2D-01, -5.0D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.592553D-01 + MO Center= -3.7D-01, 7.2D-01, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.525400 5 H s 22 1.512836 4 H s - 7 -1.199050 1 C px 9 0.717499 1 C pz - 3 -0.267870 1 C px 8 -0.166727 1 C py - 5 0.159420 1 C pz + 24 -1.523043 5 H s 22 1.514760 4 H s + 7 -1.200713 1 C px 9 0.713844 1 C pz + 3 -0.268464 1 C px 8 -0.165968 1 C py + 5 0.159268 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.826589D-01 - MO Center= 2.8D-01, 9.9D-01, 6.7D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.815808D-01 + MO Center= 2.8D-01, 9.9D-01, 6.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.336213 3 H s 9 -1.362118 1 C pz - 6 -0.814100 1 C s 7 -0.773297 1 C px - 24 -0.688784 5 H s 22 -0.648515 4 H s - 8 -0.344281 1 C py 5 -0.221773 1 C pz + 20 2.334171 3 H s 9 -1.363652 1 C pz + 6 -0.809374 1 C s 7 -0.769872 1 C px + 24 -0.686937 5 H s 22 -0.654878 4 H s + 8 -0.344451 1 C py 5 -0.222793 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.371610D-01 + Vector 23 Occ=0.000000D+00 E= 7.342565D-01 MO Center= 2.9D-01, -1.7D+00, 1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.750014 6 Cl s 34 -1.602029 6 Cl s - 26 -0.420440 6 Cl s 6 -0.364636 1 C s - 4 -0.240465 1 C py 36 0.180168 6 Cl py - 32 -0.177400 6 Cl py 8 0.165333 1 C py - 20 0.150941 3 H s + 30 1.750871 6 Cl s 34 -1.603086 6 Cl s + 26 -0.420576 6 Cl s 6 -0.368289 1 C s + 4 -0.240986 1 C py 36 0.174892 6 Cl py + 32 -0.171471 6 Cl py 8 0.164299 1 C py + 20 0.153280 3 H s - Vector 24 Occ=0.000000D+00 E= 8.524533D-01 - MO Center= 8.4D-02, -8.5D-01, -2.3D-02, r^2= 3.6D+00 + Vector 24 Occ=0.000000D+00 E= 8.499254D-01 + MO Center= 9.0D-02, -8.8D-01, -1.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.927976 6 Cl pz 9 0.894465 1 C pz - 37 0.843265 6 Cl pz 7 0.417566 1 C px - 31 -0.368628 6 Cl px 20 -0.366498 3 H s - 19 -0.358931 3 H s 35 0.335461 6 Cl px - 5 -0.326033 1 C pz 29 0.270872 6 Cl pz + 33 -0.940946 6 Cl pz 9 0.882669 1 C pz + 37 0.855864 6 Cl pz 7 0.404200 1 C px + 20 -0.364585 3 H s 31 -0.359798 6 Cl px + 19 -0.353296 3 H s 35 0.327694 6 Cl px + 5 -0.319179 1 C pz 29 0.274590 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.620144D-01 - MO Center= 2.3D-01, -1.2D+00, 1.1D-01, r^2= 3.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.590460D-01 + MO Center= 2.4D-01, -1.2D+00, 1.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.002860 6 Cl px 35 -0.920548 6 Cl px - 7 -0.627149 1 C px 33 -0.455428 6 Cl pz - 37 0.417980 6 Cl pz 27 -0.291943 6 Cl px - 23 -0.275825 5 H s 21 0.248805 4 H s - 3 0.236034 1 C px 9 0.232410 1 C pz + 31 1.013263 6 Cl px 35 -0.930590 6 Cl px + 7 -0.619666 1 C px 33 -0.446684 6 Cl pz + 37 0.410225 6 Cl pz 27 -0.294933 6 Cl px + 23 -0.272401 5 H s 21 0.241685 4 H s + 3 0.230281 1 C px 9 0.216635 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.926289D-01 - MO Center= 2.1D-01, -1.2D+00, 9.4D-02, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.896139D-01 + MO Center= 2.1D-01, -1.2D+00, 9.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.057209 6 Cl py 36 -0.947986 6 Cl py - 4 -0.380257 1 C py 6 -0.341111 1 C s - 28 -0.308578 6 Cl py 31 -0.278682 6 Cl px - 8 0.262078 1 C py 35 0.255529 6 Cl px - 33 -0.213416 6 Cl pz 37 0.198398 6 Cl pz + 32 1.060068 6 Cl py 36 -0.951567 6 Cl py + 4 -0.377804 1 C py 6 -0.341554 1 C s + 28 -0.309343 6 Cl py 31 -0.276115 6 Cl px + 8 0.259198 1 C py 35 0.253237 6 Cl px + 33 -0.212796 6 Cl pz 37 0.197834 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.296691D-01 - MO Center= -8.0D-02, 1.4D-01, -1.5D-01, r^2= 3.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.281362D-01 + MO Center= -8.6D-02, 1.7D-01, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.100478 1 C pz 7 0.697914 1 C px - 33 0.581489 6 Cl pz 37 -0.577043 6 Cl pz - 5 -0.533216 1 C pz 19 -0.408315 3 H s - 3 -0.356067 1 C px 31 0.331881 6 Cl px - 35 -0.330109 6 Cl px 32 0.275554 6 Cl py + 9 1.111098 1 C pz 7 0.704472 1 C px + 33 0.571193 6 Cl pz 37 -0.567731 6 Cl pz + 5 -0.537099 1 C pz 19 -0.413730 3 H s + 3 -0.358818 1 C px 31 0.326581 6 Cl px + 35 -0.325306 6 Cl px 23 0.268117 5 H s - Vector 28 Occ=0.000000D+00 E= 9.459731D-01 - MO Center= -4.4D-02, 5.8D-01, 5.8D-02, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.448945D-01 + MO Center= -4.8D-02, 6.0D-01, 5.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.058576 1 C px 9 -0.693979 1 C pz - 3 -0.581992 1 C px 35 -0.468808 6 Cl px - 31 0.461815 6 Cl px 21 -0.452666 4 H s - 23 0.425543 5 H s 5 0.377651 1 C pz - 37 0.315134 6 Cl pz 33 -0.311562 6 Cl pz + 7 1.064477 1 C px 9 -0.698222 1 C pz + 3 -0.583890 1 C px 35 -0.459247 6 Cl px + 21 -0.456124 4 H s 31 0.451365 6 Cl px + 23 0.428297 5 H s 5 0.379279 1 C pz + 37 0.308594 6 Cl pz 33 -0.304445 6 Cl pz center of mass -------------- - x = 0.12542964 y = 0.13459618 z = 0.24695816 + x = 0.12545664 y = 0.13455400 z = 0.24697310 moments of inertia (a.u.) ------------------ - 951.565719175831 106.547842860686 0.674022168637 - 106.547842860686 28.643317308691 -22.240782262296 - 0.674022168637 -22.240782262296 960.238980423415 + 951.617872346913 106.545091079563 0.672846674311 + 106.545091079563 28.643411044396 -22.243489466452 + 0.672846674311 -22.243489466452 960.290053429494 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.31 1.99 0.41 1.51 1.07 1.33 + 1 C 6 6.31 1.99 0.40 1.51 1.07 1.33 2 F 9 9.49 1.98 0.44 2.43 1.55 3.08 3 H 1 0.72 0.54 0.19 4 H 1 0.76 0.48 0.27 - 5 H 1 0.75 0.49 0.27 + 5 H 1 0.76 0.49 0.27 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 Multipole analysis of the density wrt the origin @@ -15407,19 +15089,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.513904 0.000000 3.831040 - 1 0 1 0 1.607174 0.000000 6.028956 - 1 0 0 1 -0.594229 0.000000 7.829225 + 1 1 0 0 -0.514000 0.000000 3.831878 + 1 0 1 0 1.611734 0.000000 6.027540 + 1 0 0 1 -0.594238 0.000000 7.829690 - 2 2 0 0 -20.191755 0.000000 12.395830 - 2 1 1 0 2.672981 0.000000 -50.983869 - 2 1 0 1 -0.025656 0.000000 0.724157 - 2 0 2 0 -42.730361 0.000000 456.732296 - 2 0 1 1 -0.550783 0.000000 11.051091 - 2 0 0 2 -20.009340 0.000000 9.600074 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.192331 0.000000 12.395635 + 2 1 1 0 2.667448 0.000000 -50.982895 + 2 1 0 1 -0.026683 0.000000 0.724932 + 2 0 2 0 -42.689863 0.000000 456.756869 + 2 0 1 1 -0.548883 0.000000 11.051982 + 2 0 0 2 -20.008450 0.000000 9.600546 NWChem Gradients Module ----------------------- @@ -15436,42 +15115,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.306546 1.992534 -0.152519 0.032244 -0.070983 0.040070 - 2 F -0.336920 5.121520 0.580586 0.016382 0.052179 0.040747 - 3 H 0.629564 1.971055 1.427786 -0.052343 0.040233 -0.079723 - 4 H 0.720356 1.561857 -1.838003 -0.002929 -0.015665 0.002343 - 5 H -2.142753 1.157167 -0.160866 0.007592 -0.013618 -0.003664 - 6 Cl 0.558555 -3.335883 0.240597 -0.000945 0.007855 0.000227 + 1 C -0.306685 1.992639 -0.152528 0.032881 -0.071425 0.039811 + 2 F -0.336785 5.121576 0.580631 0.015881 0.051899 0.040807 + 3 H 0.629504 1.971018 1.427731 -0.052242 0.040138 -0.079716 + 4 H 0.720323 1.561849 -1.838021 -0.002906 -0.015625 0.002357 + 5 H -2.142683 1.157201 -0.160838 0.007337 -0.013812 -0.003676 + 6 Cl 0.558583 -3.336032 0.240606 -0.000951 0.008824 0.000418 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.36 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.70353819451964 + neb: final energy -595.70424795912288 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.33564331 1.82749555 -0.23980954 2.000 + 2 -0.17749797 5.21172927 0.87830163 1.720 + 3 0.53810034 2.05211230 1.29690202 1.300 + 4 0.68277413 1.46170313 -1.93545453 1.300 + 5 -2.19114098 1.06058243 -0.26167043 1.300 + 6 0.60566431 -3.14537125 0.35931181 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 107.226 angstrom**2 + molecular volume = 66.247 angstrom**3 + G(cav/disp) = 1.396 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -15480,31 +15185,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.33550472 1.82733494 -0.23969088 2.000 - 2 -0.17758703 5.21164375 0.87824738 1.720 - 3 0.53814253 2.05219478 1.29695907 1.300 - 4 0.68280113 1.46169876 -1.93542766 1.300 - 5 -2.19121203 1.06058742 -0.26178482 1.300 - 6 0.60561664 -3.14520821 0.35927786 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 177 ) 177 - 2 ( 24, 408 ) 408 - 3 ( 8, 85 ) 85 - 4 ( 10, 143 ) 143 - 5 ( 14, 137 ) 137 - 6 ( 28, 487 ) 487 - number of -cosmo- surface points = 102 - molecular surface = 89.899 angstrom**2 - molecular volume = 55.564 angstrom**3 - G(cav/disp) = 1.309 kcal/mol ...... end of -cosmo- initialization ...... @@ -15540,7 +15220,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 33.7s + Forming initial guess at 40.9s Loading old vectors from job with title : @@ -15548,7 +15228,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 33.8s + Starting SCF solution at 40.9s @@ -15561,283 +15241,267 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.915D+04 #integrals = 1.720D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6551031230 2.88D-02 8.51D-03 33.2 - 2 -595.6551654415 7.00D-04 2.63D-04 33.3 - 3 -595.6551658633 3.59D-05 1.56D-05 33.4 - 4 -595.6551656596 2.65D-06 1.09D-06 33.4 - 5 -595.6551657300 1.07D-06 5.55D-07 33.5 - 6 -595.6551656138 6.68D-07 3.29D-07 33.6 + 1 -595.6558870518 2.90D-02 8.56D-03 40.9 + 2 -595.6559496132 7.09D-04 2.70D-04 41.0 + 3 -595.6559496962 4.02D-05 1.76D-05 41.3 + 4 -595.6559497030 4.32D-06 1.85D-06 41.5 + 5 -595.6559496970 4.99D-07 2.52D-07 41.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6551656138 - (electrostatic) solvation energy = 595.6551656138 (******** kcal/mol) + sol phase energy = -595.6559496970 + (electrostatic) solvation energy = 595.6559496970 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.655165613836 - One-electron energy = -999.906830325801 - Two-electron energy = 317.773690304502 - Nuclear repulsion energy = 79.988030054751 - COSMO energy = 6.489944352712 + Total SCF energy = -595.655949696976 + One-electron energy = -999.971258958776 + Two-electron energy = 317.773544560556 + Nuclear repulsion energy = 79.985775183549 + COSMO energy = 6.555989517696 - Time for solution = 0.5s + Time for solution = 0.7s Final eigenvalues ----------------- 1 - 1 -103.9834 - 2 -25.9926 - 3 -11.2395 - 4 -10.3723 - 5 -7.8353 - 6 -7.8349 - 7 -7.8349 - 8 -1.3840 - 9 -0.9772 - 10 -0.9364 - 11 -0.6609 - 12 -0.6108 - 13 -0.4803 - 14 -0.4797 - 15 -0.4545 - 16 -0.3712 - 17 -0.3707 - 18 -0.3612 - 19 0.1594 - 20 0.3101 - 21 0.3548 - 22 0.3945 - 23 0.7392 - 24 0.8400 - 25 0.8530 - 26 0.9130 - 27 0.9300 - 28 0.9382 + 1 -103.9861 + 2 -25.9935 + 3 -11.2402 + 4 -10.3751 + 5 -7.8380 + 6 -7.8377 + 7 -7.8376 + 8 -1.3848 + 9 -0.9788 + 10 -0.9384 + 11 -0.6615 + 12 -0.6115 + 13 -0.4812 + 14 -0.4807 + 15 -0.4555 + 16 -0.3740 + 17 -0.3737 + 18 -0.3637 + 19 0.1586 + 20 0.3095 + 21 0.3543 + 22 0.3941 + 23 0.7368 + 24 0.8381 + 25 0.8505 + 26 0.9106 + 27 0.9285 + 28 0.9371 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.383986D+00 - MO Center= -9.4D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.384847D+00 + MO Center= -9.3D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.803724 2 F s 10 -0.250714 2 F s - 11 0.237288 2 F s + 15 0.803751 2 F s 10 -0.250721 2 F s + 11 0.237301 2 F s - Vector 9 Occ=2.000000D+00 E=-9.772010D-01 - MO Center= 3.0D-02, -3.0D-02, 2.6D-02, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-9.788173D-01 + MO Center= 4.1D-02, -9.5D-02, 3.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.453896 1 C s 30 0.340898 6 Cl s - 34 0.323409 6 Cl s 26 -0.280628 6 Cl s - 2 0.181217 1 C s 1 -0.164105 1 C s + 6 0.444302 1 C s 30 0.351754 6 Cl s + 34 0.335216 6 Cl s 26 -0.289927 6 Cl s + 2 0.177411 1 C s 1 -0.160660 1 C s - Vector 10 Occ=2.000000D+00 E=-9.364067D-01 - MO Center= 1.5D-01, -6.7D-01, 1.0D-01, r^2= 2.8D+00 + Vector 10 Occ=2.000000D+00 E=-9.384091D-01 + MO Center= 1.4D-01, -6.1D-01, 9.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.462860 6 Cl s 30 0.438781 6 Cl s - 6 -0.373739 1 C s 26 -0.371459 6 Cl s + 34 0.454559 6 Cl s 30 0.429993 6 Cl s + 6 -0.385555 1 C s 26 -0.364233 6 Cl s + 2 -0.152238 1 C s - Vector 11 Occ=2.000000D+00 E=-6.608973D-01 - MO Center= -1.3D-01, 1.1D+00, -4.4D-03, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.615383D-01 + MO Center= -1.3D-01, 1.1D+00, -4.2D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.342400 1 C pz 19 0.248414 3 H s - 9 0.233394 1 C pz 3 0.192936 1 C px + 5 0.342264 1 C pz 19 0.248363 3 H s + 9 0.233130 1 C pz 3 0.193148 1 C px - Vector 12 Occ=2.000000D+00 E=-6.107806D-01 + Vector 12 Occ=2.000000D+00 E=-6.114772D-01 MO Center= -2.6D-01, 9.2D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.339583 1 C px 7 0.262821 1 C px - 21 0.226112 4 H s 23 -0.222033 5 H s - 5 -0.203652 1 C pz 22 0.160282 4 H s - 9 -0.157434 1 C pz 24 -0.156737 5 H s + 3 0.339397 1 C px 7 0.262356 1 C px + 21 0.226163 4 H s 23 -0.222023 5 H s + 5 -0.203968 1 C pz 22 0.160101 4 H s + 9 -0.157798 1 C pz 24 -0.157021 5 H s - Vector 13 Occ=2.000000D+00 E=-4.803346D-01 + Vector 13 Occ=2.000000D+00 E=-4.811840D-01 MO Center= -1.1D-01, 2.6D+00, 4.2D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.541930 2 F px 12 0.458383 2 F px - 18 -0.272478 2 F pz 14 -0.230390 2 F pz + 16 0.555607 2 F px 12 0.470021 2 F px + 18 -0.244037 2 F pz 14 -0.206337 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.797187D-01 - MO Center= -9.2D-02, 2.6D+00, 4.3D-01, r^2= 8.3D-01 + Vector 14 Occ=2.000000D+00 E=-4.806669D-01 + MO Center= -9.1D-02, 2.6D+00, 4.3D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.529229 2 F pz 14 0.448377 2 F pz - 16 0.270612 2 F px 12 0.229366 2 F px - 6 -0.169512 1 C s + 18 0.542842 2 F pz 14 0.459881 2 F pz + 16 0.241420 2 F px 12 0.204646 2 F px + 6 -0.168665 1 C s - Vector 15 Occ=2.000000D+00 E=-4.544778D-01 - MO Center= -5.6D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-4.554949D-01 + MO Center= -5.5D-02, 1.9D+00, 3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.499178 2 F py 13 0.415566 2 F py - 8 -0.205076 1 C py 32 0.163872 6 Cl py + 17 0.498106 2 F py 13 0.414720 2 F py + 8 -0.204621 1 C py 32 0.166941 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.711985D-01 + Vector 16 Occ=2.000000D+00 E=-3.740018D-01 MO Center= 3.2D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.534280 6 Cl pz 33 0.511918 6 Cl pz - 29 -0.244383 6 Cl pz 35 0.221655 6 Cl px - 31 0.212273 6 Cl px + 37 0.576667 6 Cl pz 33 0.552533 6 Cl pz + 29 -0.263769 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.707239D-01 + Vector 17 Occ=2.000000D+00 E=-3.737181D-01 MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.530002 6 Cl px 31 0.508553 6 Cl px - 27 -0.242680 6 Cl px 37 -0.223211 6 Cl pz - 33 -0.214142 6 Cl pz + 35 0.572323 6 Cl px 31 0.548743 6 Cl px + 27 -0.261906 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.612202D-01 - MO Center= 2.7D-01, -1.1D+00, 2.3D-01, r^2= 3.2D+00 + Vector 18 Occ=2.000000D+00 E=-3.637302D-01 + MO Center= 2.7D-01, -1.1D+00, 2.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.554231 6 Cl py 32 0.519201 6 Cl py - 28 -0.248451 6 Cl py 17 -0.210976 2 F py - 13 -0.168061 2 F py + 36 0.553407 6 Cl py 32 0.518500 6 Cl py + 28 -0.248088 6 Cl py 17 -0.213642 2 F py + 13 -0.170346 2 F py - Vector 19 Occ=0.000000D+00 E= 1.594433D-01 - MO Center= -1.8D-01, 1.2D+00, -6.2D-02, r^2= 1.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.585820D-01 + MO Center= -1.8D-01, 1.2D+00, -6.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.648959 1 C py 4 0.418004 1 C py - 17 0.339224 2 F py 15 -0.233562 2 F s - 13 0.224235 2 F py 7 -0.177506 1 C px - 18 0.166830 2 F pz 6 0.165293 1 C s - 36 0.165660 6 Cl py 9 -0.156793 1 C pz + 8 0.649097 1 C py 4 0.417854 1 C py + 17 0.339322 2 F py 15 -0.233602 2 F s + 13 0.224319 2 F py 7 -0.177006 1 C px + 18 0.166832 2 F pz 6 0.164445 1 C s + 36 0.164718 6 Cl py 9 -0.157093 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.100500D-01 - MO Center= -3.3D-01, 6.7D-01, -5.0D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 3.094897D-01 + MO Center= -3.3D-01, 6.6D-01, -5.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.213017 1 C s 22 -1.341577 4 H s - 24 -1.307737 5 H s 20 -0.582277 3 H s - 8 -0.420833 1 C py 9 -0.357085 1 C pz - 1 -0.151921 1 C s + 6 2.213031 1 C s 22 -1.336048 4 H s + 24 -1.313097 5 H s 20 -0.581993 3 H s + 8 -0.421628 1 C py 9 -0.354552 1 C pz + 1 -0.151913 1 C s - Vector 21 Occ=0.000000D+00 E= 3.548409D-01 + Vector 21 Occ=0.000000D+00 E= 3.542552D-01 MO Center= -4.0D-01, 6.7D-01, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.540690 5 H s 22 1.519434 4 H s - 7 -1.205505 1 C px 9 0.719436 1 C pz - 3 -0.266019 1 C px 8 -0.167586 1 C py - 5 0.157550 1 C pz + 24 -1.537125 5 H s 22 1.522959 4 H s + 7 -1.206299 1 C px 9 0.718090 1 C pz + 3 -0.266191 1 C px 8 -0.166661 1 C py + 5 0.157723 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.944911D-01 + Vector 22 Occ=0.000000D+00 E= 3.940630D-01 MO Center= 3.0D-01, 1.0D+00, 7.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.578784 3 H s 9 -1.409353 1 C pz - 6 -1.073100 1 C s 7 -0.800165 1 C px - 24 -0.620505 5 H s 22 -0.569206 4 H s - 8 -0.373728 1 C py 5 -0.201147 1 C pz + 20 2.578216 3 H s 9 -1.409757 1 C pz + 6 -1.073015 1 C s 7 -0.797947 1 C px + 24 -0.617815 5 H s 22 -0.571211 4 H s + 8 -0.373121 1 C py 5 -0.201548 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.392304D-01 + Vector 23 Occ=0.000000D+00 E= 7.367812D-01 MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.752413 6 Cl s 34 -1.606257 6 Cl s - 26 -0.420074 6 Cl s 6 -0.353691 1 C s - 32 -0.242676 6 Cl py 36 0.236907 6 Cl py - 4 -0.188556 1 C py 20 0.150591 3 H s + 30 1.753847 6 Cl s 34 -1.607911 6 Cl s + 26 -0.420337 6 Cl s 6 -0.355688 1 C s + 32 -0.238596 6 Cl py 36 0.233047 6 Cl py + 4 -0.188424 1 C py 20 0.151894 3 H s - Vector 24 Occ=0.000000D+00 E= 8.399575D-01 - MO Center= 5.2D-02, -6.4D-01, -3.7D-02, r^2= 3.5D+00 + Vector 24 Occ=0.000000D+00 E= 8.380682D-01 + MO Center= 5.8D-02, -6.7D-01, -3.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.992188 1 C pz 33 -0.854542 6 Cl pz - 37 0.763095 6 Cl pz 7 0.473897 1 C px - 20 -0.419670 3 H s 19 -0.389457 3 H s - 5 -0.366032 1 C pz 31 -0.350309 6 Cl px - 35 0.313436 6 Cl px 32 -0.267757 6 Cl py + 9 0.982387 1 C pz 33 -0.868343 6 Cl pz + 37 0.776519 6 Cl pz 7 0.458856 1 C px + 20 -0.417414 3 H s 19 -0.384198 3 H s + 5 -0.360712 1 C pz 31 -0.342429 6 Cl px + 35 0.306746 6 Cl px 32 -0.268276 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.529764D-01 - MO Center= 2.3D-01, -9.4D-01, 1.4D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.504712D-01 + MO Center= 2.3D-01, -9.6D-01, 1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.949314 6 Cl px 35 -0.861466 6 Cl px - 7 -0.699194 1 C px 33 -0.455450 6 Cl pz - 37 0.413671 6 Cl pz 23 -0.301717 5 H s - 3 0.287123 1 C px 9 0.282778 1 C pz - 21 0.279310 4 H s 27 -0.276982 6 Cl px + 31 0.961071 6 Cl px 35 -0.872853 6 Cl px + 7 -0.691849 1 C px 33 -0.447889 6 Cl pz + 37 0.407215 6 Cl pz 23 -0.298122 5 H s + 3 0.281494 1 C px 27 -0.280363 6 Cl px + 21 0.272028 4 H s 9 0.264992 1 C pz - Vector 26 Occ=0.000000D+00 E= 9.130210D-01 + Vector 26 Occ=0.000000D+00 E= 9.106038D-01 MO Center= 2.2D-01, -1.1D+00, 1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.918803 6 Cl py 36 -0.846631 6 Cl py - 33 -0.476308 6 Cl pz 37 0.462744 6 Cl pz - 9 -0.415025 1 C pz 31 -0.410318 6 Cl px - 35 0.393558 6 Cl px 6 -0.327629 1 C s - 19 0.292918 3 H s 28 -0.266269 6 Cl py + 32 0.937440 6 Cl py 36 -0.865685 6 Cl py + 33 -0.460663 6 Cl pz 37 0.447400 6 Cl pz + 31 -0.401529 6 Cl px 9 -0.394393 1 C pz + 35 0.385026 6 Cl px 6 -0.329768 1 C s + 19 0.286651 3 H s 28 -0.271550 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.299760D-01 - MO Center= -9.8D-03, -2.4D-01, -1.2D-01, r^2= 3.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.285438D-01 + MO Center= -2.0D-02, -2.0D-01, -1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.959217 1 C pz 7 0.692330 1 C px - 32 0.657992 6 Cl py 36 -0.652262 6 Cl py - 37 -0.489037 6 Cl pz 33 0.480822 6 Cl pz - 5 -0.442014 1 C pz 3 -0.337431 1 C px - 23 0.328815 5 H s 19 -0.286770 3 H s + 9 0.985626 1 C pz 7 0.695872 1 C px + 32 0.632357 6 Cl py 36 -0.629235 6 Cl py + 37 -0.496217 6 Cl pz 33 0.487406 6 Cl pz + 5 -0.454440 1 C pz 3 -0.339214 1 C px + 23 0.323892 5 H s 19 -0.299132 3 H s - Vector 28 Occ=0.000000D+00 E= 9.381695D-01 - MO Center= -2.8D-02, 3.4D-01, 5.6D-02, r^2= 3.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.370957D-01 + MO Center= -3.1D-02, 3.7D-01, 5.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.984374 1 C px 9 -0.723357 1 C pz - 3 -0.543368 1 C px 35 -0.543536 6 Cl px - 31 0.526925 6 Cl px 21 -0.440703 4 H s - 37 0.395004 6 Cl pz 5 0.389035 1 C pz - 33 -0.384944 6 Cl pz 23 0.382195 5 H s + 7 0.997797 1 C px 9 -0.719823 1 C pz + 3 -0.549194 1 C px 35 -0.535867 6 Cl px + 31 0.518223 6 Cl px 21 -0.442035 4 H s + 5 0.387446 1 C pz 23 0.388722 5 H s + 37 0.384260 6 Cl pz 33 -0.373695 6 Cl pz center of mass -------------- - x = 0.18553118 y = 0.22563720 z = 0.36911107 + x = 0.18555579 y = 0.22560484 z = 0.36912302 moments of inertia (a.u.) ------------------ - 922.029306749140 94.660114058467 -0.835677865586 - 94.660114058467 33.998478022731 -35.992505519767 - -0.835677865586 -35.992505519767 924.033666092713 + 922.092454579570 94.664016403447 -0.838072515048 + 94.664016403447 34.002618500886 -35.990945083014 + -0.838072515048 -35.990945083014 924.095688762916 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.43 1.48 1.08 1.35 + 1 C 6 6.33 1.99 0.43 1.48 1.09 1.35 2 F 9 9.56 1.98 0.44 2.44 1.56 3.14 3 H 1 0.70 0.54 0.16 4 H 1 0.74 0.48 0.25 @@ -15851,19 +15515,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.654186 0.000000 5.713903 - 1 0 1 0 0.878622 0.000000 8.974745 - 1 0 0 1 -0.998904 0.000000 11.673551 + 1 1 0 0 -0.653715 0.000000 5.714685 + 1 0 1 0 0.882735 0.000000 8.973623 + 1 0 0 1 -0.999162 0.000000 11.673935 - 2 2 0 0 -20.005602 0.000000 12.751556 - 2 1 1 0 2.350832 0.000000 -44.611147 - 2 1 0 1 -0.113413 0.000000 2.727818 - 2 0 2 0 -44.049664 0.000000 440.128595 - 2 0 1 1 -1.487150 0.000000 18.910932 - 2 0 0 2 -20.178262 0.000000 14.977461 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.007114 0.000000 12.752417 + 2 1 1 0 2.349551 0.000000 -44.613257 + 2 1 0 1 -0.112955 0.000000 2.729194 + 2 0 2 0 -44.038106 0.000000 440.157240 + 2 0 1 1 -1.487150 0.000000 18.909660 + 2 0 0 2 -20.176174 0.000000 14.978971 NWChem Gradients Module ----------------------- @@ -15880,42 +15541,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.335505 1.827335 -0.239691 0.046000 -0.032316 0.074412 - 2 F -0.177587 5.211644 0.878247 0.018192 0.037268 0.040066 - 3 H 0.538143 2.052195 1.296959 -0.070062 0.021768 -0.115118 - 4 H 0.682801 1.461699 -1.935428 -0.004434 -0.018736 0.004707 - 5 H -2.191212 1.060587 -0.261785 0.011445 -0.016198 -0.004295 - 6 Cl 0.605617 -3.145208 0.359278 -0.001140 0.008215 0.000228 + 1 C -0.335643 1.827496 -0.239810 0.047128 -0.032542 0.074695 + 2 F -0.177498 5.211729 0.878302 0.017795 0.036801 0.040074 + 3 H 0.538100 2.052112 1.296902 -0.070208 0.021812 -0.115237 + 4 H 0.682774 1.461703 -1.935455 -0.004490 -0.018693 0.004730 + 5 H -2.191141 1.060582 -0.261670 0.011170 -0.016295 -0.004245 + 6 Cl 0.605664 -3.145371 0.359312 -0.001396 0.008917 -0.000017 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.65516561383595 + neb: final energy -595.65594969697611 neb: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36278272 1.65863201 -0.32493846 2.000 + 2 -0.01886461 5.30286365 1.17514674 1.720 + 3 0.44531292 2.13642981 1.16444264 1.300 + 4 0.64555470 1.36199546 -2.03199135 1.300 + 5 -2.23902133 0.96442167 -0.36164967 1.300 + 6 0.65205755 -2.95609117 0.47657106 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.699 angstrom**2 + molecular volume = 67.289 angstrom**3 + G(cav/disp) = 1.403 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -15924,31 +15611,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36274275 1.65831503 -0.32462043 2.000 - 2 -0.01886755 5.30275164 1.17497976 1.720 - 3 0.44536396 2.13657451 1.16451043 1.300 - 4 0.64557238 1.36198020 -2.03195011 1.300 - 5 -2.23908513 0.96447990 -0.36189849 1.300 - 6 0.65201560 -2.95584985 0.47655979 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 188 ) 188 - 2 ( 25, 424 ) 424 - 3 ( 8, 61 ) 61 - 4 ( 11, 146 ) 146 - 5 ( 14, 141 ) 141 - 6 ( 28, 483 ) 483 - number of -cosmo- surface points = 107 - molecular surface = 90.798 angstrom**2 - molecular volume = 56.203 angstrom**3 - G(cav/disp) = 1.314 kcal/mol ...... end of -cosmo- initialization ...... @@ -15984,7 +15646,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 34.7s + Forming initial guess at 41.8s Loading old vectors from job with title : @@ -15992,7 +15654,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 34.7s + Starting SCF solution at 41.8s @@ -16006,288 +15668,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.902D+04 #integrals = 1.750D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6218361202 3.83D-02 1.12D-02 34.2 - 2 -595.6219421189 8.23D-04 3.08D-04 34.2 - 3 -595.6219418138 9.63D-05 4.80D-05 34.3 - 4 -595.6219414547 1.36D-05 6.04D-06 34.4 - 5 -595.6219415312 2.08D-06 8.31D-07 34.5 - 6 -595.6219414556 5.12D-07 3.72D-07 34.5 + 1 -595.6223257812 3.85D-02 1.13D-02 41.8 + 2 -595.6224355784 8.29D-04 3.09D-04 42.0 + 3 -595.6224356932 1.00D-04 4.96D-05 42.2 + 4 -595.6224356950 1.84D-05 9.53D-06 42.4 + 5 -595.6224356961 3.38D-06 1.83D-06 42.6 + 6 -595.6224356977 6.48D-07 3.27D-07 42.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6219414556 - (electrostatic) solvation energy = 595.6219414556 (******** kcal/mol) + sol phase energy = -595.6224356977 + (electrostatic) solvation energy = 595.6224356977 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.621941455585 - One-electron energy = -1000.289037901308 - Two-electron energy = 318.079145582004 - Nuclear repulsion energy = 80.119818895843 - COSMO energy = 6.468131967877 + Total SCF energy = -595.622435697739 + One-electron energy = -1000.338170464677 + Two-electron energy = 318.077032304914 + Nuclear repulsion energy = 80.115793098670 + COSMO energy = 6.522909363355 - Time for solution = 0.5s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -103.9989 - 2 -25.9204 - 3 -11.2486 - 4 -10.3880 - 5 -7.8511 - 6 -7.8503 - 7 -7.8503 - 8 -1.3263 - 9 -0.9960 - 10 -0.9416 - 11 -0.6709 - 12 -0.6204 - 13 -0.4299 - 14 -0.4285 - 15 -0.4216 - 16 -0.3825 - 17 -0.3819 - 18 -0.3582 - 19 0.1187 - 20 0.3060 - 21 0.3493 - 22 0.4180 - 23 0.7383 - 24 0.8274 - 25 0.8409 - 26 0.9209 - 27 0.9308 - 28 0.9325 + 1 -104.0011 + 2 -25.9211 + 3 -11.2495 + 4 -10.3902 + 5 -7.8533 + 6 -7.8525 + 7 -7.8525 + 8 -1.3269 + 9 -0.9975 + 10 -0.9432 + 11 -0.6717 + 12 -0.6212 + 13 -0.4307 + 14 -0.4292 + 15 -0.4227 + 16 -0.3847 + 17 -0.3843 + 18 -0.3598 + 19 0.1181 + 20 0.3053 + 21 0.3486 + 22 0.4171 + 23 0.7363 + 24 0.8256 + 25 0.8389 + 26 0.9191 + 27 0.9298 + 28 0.9311 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.326327D+00 + Vector 8 Occ=2.000000D+00 E=-1.326950D+00 MO Center= -1.0D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.813129 2 F s 10 -0.251454 2 F s - 11 0.233996 2 F s + 15 0.813154 2 F s 10 -0.251462 2 F s + 11 0.234011 2 F s - Vector 9 Occ=2.000000D+00 E=-9.959897D-01 - MO Center= 5.4D-02, -1.9D-01, 3.2D-02, r^2= 2.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.975422D-01 + MO Center= 6.0D-02, -2.2D-01, 3.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.437843 1 C s 30 0.370727 6 Cl s - 34 0.341224 6 Cl s 26 -0.302934 6 Cl s - 2 0.174653 1 C s 1 -0.157545 1 C s + 6 0.432030 1 C s 30 0.376178 6 Cl s + 34 0.347354 6 Cl s 26 -0.307652 6 Cl s + 2 0.172451 1 C s 1 -0.155526 1 C s - Vector 10 Occ=2.000000D+00 E=-9.415902D-01 - MO Center= 1.3D-01, -4.9D-01, 9.3D-02, r^2= 2.7D+00 + Vector 10 Occ=2.000000D+00 E=-9.431946D-01 + MO Center= 1.2D-01, -4.5D-01, 8.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.445471 6 Cl s 30 -0.418783 6 Cl s - 6 0.407351 1 C s 26 0.354452 6 Cl s - 2 0.164975 1 C s + 34 -0.440976 6 Cl s 6 0.413406 1 C s + 30 -0.413681 6 Cl s 26 0.350335 6 Cl s + 2 0.167340 1 C s - Vector 11 Occ=2.000000D+00 E=-6.708806D-01 - MO Center= -1.4D-01, 9.8D-01, -5.0D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.717321D-01 + MO Center= -1.4D-01, 9.8D-01, -4.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.353303 1 C pz 19 0.257068 3 H s - 9 0.244141 1 C pz 3 0.195816 1 C px + 5 0.352984 1 C pz 19 0.257089 3 H s + 9 0.243983 1 C pz 3 0.196348 1 C px - Vector 12 Occ=2.000000D+00 E=-6.203913D-01 + Vector 12 Occ=2.000000D+00 E=-6.212381D-01 MO Center= -2.8D-01, 7.7D-01, -3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.351039 1 C px 7 0.258202 1 C px - 21 0.233583 4 H s 23 -0.229074 5 H s - 5 -0.210368 1 C pz 22 0.164361 4 H s - 24 -0.159894 5 H s 9 -0.154633 1 C pz + 3 0.350694 1 C px 7 0.257118 1 C px + 21 0.233961 4 H s 23 -0.228963 5 H s + 5 -0.211096 1 C pz 22 0.163998 4 H s + 24 -0.160812 5 H s 9 -0.155460 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.299124D-01 - MO Center= -1.3D-02, 2.8D+00, 6.1D-01, r^2= 5.5D-01 + Vector 13 Occ=2.000000D+00 E=-4.306586D-01 + MO Center= -1.3D-02, 2.8D+00, 6.1D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.530438 2 F px 12 0.437174 2 F px - 18 -0.327167 2 F pz 14 -0.269573 2 F pz + 16 0.556746 2 F px 12 0.458846 2 F px + 18 -0.277889 2 F pz 14 -0.228972 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.285107D-01 - MO Center= 2.9D-02, 2.0D+00, 5.0D-01, r^2= 3.1D+00 + Vector 14 Occ=2.000000D+00 E=-4.292490D-01 + MO Center= 3.4D-02, 1.9D+00, 4.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.458568 2 F pz 14 0.378660 2 F pz - 16 0.280777 2 F px 12 0.232261 2 F px - 32 0.206090 6 Cl py 8 -0.194269 1 C py - 6 -0.182123 1 C s 36 0.179768 6 Cl py - 20 0.173923 3 H s + 18 0.482174 2 F pz 14 0.398295 2 F pz + 16 0.218138 2 F px 32 0.218295 6 Cl py + 8 -0.197116 1 C py 36 0.192305 6 Cl py + 12 0.180561 2 F px 6 -0.178390 1 C s + 20 0.168687 3 H s - Vector 15 Occ=2.000000D+00 E=-4.216229D-01 - MO Center= 5.5D-02, 1.5D+00, 4.4D-01, r^2= 4.2D+00 + Vector 15 Occ=2.000000D+00 E=-4.226826D-01 + MO Center= 5.4D-02, 1.6D+00, 4.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.448020 2 F py 13 0.371746 2 F py - 32 0.263106 6 Cl py 36 0.255398 6 Cl py - 16 -0.165432 2 F px 18 -0.160152 2 F pz + 17 0.443929 2 F py 13 0.368438 2 F py + 32 0.259277 6 Cl py 36 0.252930 6 Cl py + 18 -0.179340 2 F pz 16 -0.173196 2 F px - Vector 16 Occ=2.000000D+00 E=-3.824888D-01 + Vector 16 Occ=2.000000D+00 E=-3.847416D-01 MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.519207 6 Cl pz 33 0.507256 6 Cl pz - 29 -0.241132 6 Cl pz 35 0.234626 6 Cl px - 31 0.228933 6 Cl px + 37 0.533708 6 Cl pz 33 0.521309 6 Cl pz + 29 -0.247821 6 Cl pz 35 0.200753 6 Cl px + 31 0.195772 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.818632D-01 + Vector 17 Occ=2.000000D+00 E=-3.842902D-01 MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.515930 6 Cl px 31 0.505156 6 Cl px - 27 -0.239979 6 Cl px 37 -0.240455 6 Cl pz - 33 -0.235381 6 Cl pz + 35 0.530296 6 Cl px 31 0.518729 6 Cl px + 27 -0.246478 6 Cl px 37 -0.206325 6 Cl pz + 33 -0.201800 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.581985D-01 - MO Center= 2.0D-01, 2.5D-01, 4.0D-01, r^2= 5.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.597615D-01 + MO Center= 1.9D-01, 3.0D-01, 4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.461625 6 Cl py 32 0.419714 6 Cl py - 17 -0.369725 2 F py 13 -0.296934 2 F py - 28 -0.201174 6 Cl py 18 -0.172602 2 F pz + 36 0.458209 6 Cl py 32 0.416250 6 Cl py + 17 -0.373605 2 F py 13 -0.300158 2 F py + 28 -0.199496 6 Cl py 18 -0.174925 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.187464D-01 - MO Center= -1.6D-01, 9.8D-01, -9.3D-02, r^2= 2.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.181005D-01 + MO Center= -1.6D-01, 9.8D-01, -9.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.662660 1 C py 4 0.426021 1 C py - 36 0.249635 6 Cl py 17 0.234620 2 F py - 32 0.172717 6 Cl py 7 -0.171653 1 C px - 13 0.160328 2 F py 18 0.158229 2 F pz + 8 0.662503 1 C py 4 0.426272 1 C py + 36 0.248353 6 Cl py 17 0.234737 2 F py + 7 -0.172131 1 C px 32 0.172459 6 Cl py + 13 0.160392 2 F py 18 0.158222 2 F pz - Vector 20 Occ=0.000000D+00 E= 3.060070D-01 - MO Center= -3.8D-01, 6.0D-01, -6.3D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.053127D-01 + MO Center= -3.9D-01, 6.0D-01, -6.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.142917 1 C s 22 -1.391141 4 H s - 24 -1.339922 5 H s 9 -0.479742 1 C pz - 20 -0.373451 3 H s 8 -0.362576 1 C py - 7 -0.198353 1 C px + 6 2.144589 1 C s 22 -1.375802 4 H s + 24 -1.354071 5 H s 9 -0.471249 1 C pz + 20 -0.376268 3 H s 8 -0.363546 1 C py + 7 -0.208966 1 C px - Vector 21 Occ=0.000000D+00 E= 3.492691D-01 - MO Center= -4.4D-01, 6.1D-01, -6.1D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.485516D-01 + MO Center= -4.3D-01, 6.1D-01, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.562177 5 H s 22 1.517277 4 H s - 7 -1.220932 1 C px 9 0.711209 1 C pz - 3 -0.264841 1 C px 8 -0.169920 1 C py - 5 0.153968 1 C pz + 24 -1.548996 5 H s 22 1.530625 4 H s + 7 -1.218767 1 C px 9 0.715649 1 C pz + 3 -0.264676 1 C px 8 -0.166611 1 C py + 5 0.155122 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.180257D-01 + Vector 22 Occ=0.000000D+00 E= 4.171164D-01 MO Center= 3.0D-01, 1.1D+00, 7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.753019 3 H s 9 -1.419049 1 C pz - 6 -1.306692 1 C s 7 -0.781622 1 C px - 24 -0.538766 5 H s 8 -0.494316 1 C py - 22 -0.495331 4 H s 5 -0.184385 1 C pz - 15 -0.173148 2 F s + 20 2.752252 3 H s 9 -1.419685 1 C pz + 6 -1.304650 1 C s 7 -0.780725 1 C px + 24 -0.538987 5 H s 22 -0.497034 4 H s + 8 -0.494211 1 C py 5 -0.184293 1 C pz + 15 -0.172944 2 F s - Vector 23 Occ=0.000000D+00 E= 7.382628D-01 + Vector 23 Occ=0.000000D+00 E= 7.362860D-01 MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.743643 6 Cl s 34 -1.607396 6 Cl s - 26 -0.415357 6 Cl s 6 -0.332718 1 C s - 32 -0.300151 6 Cl py 36 0.280212 6 Cl py - 20 0.153917 3 H s + 30 1.745241 6 Cl s 34 -1.609156 6 Cl s + 26 -0.415678 6 Cl s 6 -0.333825 1 C s + 32 -0.297558 6 Cl py 36 0.277606 6 Cl py + 20 0.154177 3 H s - Vector 24 Occ=0.000000D+00 E= 8.273645D-01 - MO Center= 7.4D-02, -6.4D-01, 2.1D-03, r^2= 3.2D+00 + Vector 24 Occ=0.000000D+00 E= 8.256212D-01 + MO Center= 7.7D-02, -6.6D-01, 7.1D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.960911 1 C pz 33 -0.837733 6 Cl pz - 37 0.736345 6 Cl pz 7 0.445826 1 C px - 20 -0.411683 3 H s 19 -0.390313 3 H s - 5 -0.360485 1 C pz 31 -0.340712 6 Cl px - 32 -0.333891 6 Cl py 8 0.320941 1 C py + 9 0.956517 1 C pz 33 -0.846054 6 Cl pz + 37 0.744454 6 Cl pz 7 0.436408 1 C px + 20 -0.409991 3 H s 19 -0.387153 3 H s + 5 -0.358237 1 C pz 31 -0.336832 6 Cl px + 32 -0.331343 6 Cl py 8 0.317858 1 C py - Vector 25 Occ=0.000000D+00 E= 8.408570D-01 - MO Center= 2.3D-01, -8.1D-01, 1.7D-01, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.388870D-01 + MO Center= 2.3D-01, -8.3D-01, 1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.926673 6 Cl px 35 -0.831418 6 Cl px - 7 -0.714313 1 C px 33 -0.447910 6 Cl pz - 37 0.403015 6 Cl pz 3 0.309581 1 C px - 23 -0.306032 5 H s 9 0.301596 1 C pz - 21 0.288278 4 H s 27 -0.270739 6 Cl px + 31 0.935804 6 Cl px 35 -0.840483 6 Cl px + 7 -0.707515 1 C px 33 -0.443903 6 Cl pz + 37 0.399832 6 Cl pz 3 0.304726 1 C px + 23 -0.303488 5 H s 9 0.289852 1 C pz + 21 0.282698 4 H s 27 -0.273353 6 Cl px - Vector 26 Occ=0.000000D+00 E= 9.209139D-01 - MO Center= 1.8D-01, -7.3D-01, 9.6D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 9.190635D-01 + MO Center= 1.9D-01, -7.7D-01, 1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.692826 1 C pz 37 -0.645011 6 Cl pz - 32 -0.638359 6 Cl py 33 0.633379 6 Cl pz - 36 0.618030 6 Cl py 35 -0.514755 6 Cl px - 31 0.507648 6 Cl px 7 0.457173 1 C px - 19 -0.398021 3 H s 5 -0.343816 1 C pz + 32 -0.684596 6 Cl py 9 0.664973 1 C pz + 36 0.666254 6 Cl py 37 -0.632573 6 Cl pz + 33 0.621104 6 Cl pz 35 -0.500180 6 Cl px + 31 0.493448 6 Cl px 7 0.422225 1 C px + 19 -0.392165 3 H s 8 0.337953 1 C py - Vector 27 Occ=0.000000D+00 E= 9.308375D-01 - MO Center= 9.4D-03, 1.4D-01, 4.1D-02, r^2= 3.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.298047D-01 + MO Center= 2.3D-02, 9.8D-02, 1.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.140991 1 C px 3 -0.599972 1 C px - 35 -0.577330 6 Cl px 31 0.540999 6 Cl px - 23 0.486113 5 H s 36 -0.404630 6 Cl py - 32 0.392825 6 Cl py 9 -0.357026 1 C pz - 37 0.295479 6 Cl pz 33 -0.281453 6 Cl pz + 7 1.176222 1 C px 3 -0.612490 1 C px + 35 -0.559161 6 Cl px 31 0.523173 6 Cl px + 23 0.511484 5 H s 36 -0.511544 6 Cl py + 32 0.492292 6 Cl py 21 -0.212202 4 H s + 37 0.203856 6 Cl pz 33 -0.193966 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.325287D-01 - MO Center= 1.8D-03, -4.0D-01, -5.2D-02, r^2= 3.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.310569D-01 + MO Center= -2.4D-02, -2.8D-01, -3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.043737 1 C pz 36 -0.875379 6 Cl py - 32 0.831065 6 Cl py 5 -0.489603 1 C pz - 21 0.432838 4 H s 37 -0.419003 6 Cl pz - 33 0.394478 6 Cl pz 34 -0.373204 6 Cl s - 30 0.345582 6 Cl s 28 -0.234705 6 Cl py + 9 1.114348 1 C pz 36 -0.781152 6 Cl py + 32 0.738656 6 Cl py 5 -0.530482 1 C pz + 37 -0.477520 6 Cl pz 21 0.468158 4 H s + 33 0.450133 6 Cl pz 34 -0.339193 6 Cl s + 30 0.312920 6 Cl s 28 -0.208439 6 Cl py center of mass -------------- - x = 0.24542048 y = 0.31567816 z = 0.49069031 + x = 0.24543552 y = 0.31563908 z = 0.49068873 moments of inertia (a.u.) ------------------ - 897.760029474952 82.189657516132 -3.566621743229 - 82.189657516132 42.452618517064 -51.333502667271 - -3.566621743229 -51.333502667271 891.245659546400 + 897.856357826621 82.201076052938 -3.567975456611 + 82.201076052938 42.464256241543 -51.341291722206 + -3.567975456611 -51.341291722206 891.333134859326 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.35 1.99 0.44 1.47 1.10 1.34 + 1 C 6 6.34 1.99 0.44 1.47 1.10 1.34 2 F 9 9.67 1.98 0.43 2.45 1.57 3.24 3 H 1 0.68 0.54 0.14 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 + 5 H 1 0.72 0.48 0.23 6 Cl 17 17.87 2.00 1.96 5.91 1.05 2.94 0.98 3.03 Multipole analysis of the density wrt the origin @@ -16297,19 +15947,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.804016 0.000000 7.589852 - 1 0 1 0 -0.167015 0.000000 11.888242 - 1 0 0 1 -1.489619 0.000000 15.499274 + 1 1 0 0 -0.801871 0.000000 7.590347 + 1 0 1 0 -0.157185 0.000000 11.886862 + 1 0 0 1 -1.491602 0.000000 15.499200 - 2 2 0 0 -19.783395 0.000000 13.648427 - 2 1 1 0 1.696301 0.000000 -37.601866 - 2 1 0 1 -0.259031 0.000000 5.806498 - 2 0 2 0 -46.198810 0.000000 425.452610 - 2 0 1 1 -3.192251 0.000000 28.270373 - 2 0 0 2 -20.595613 0.000000 22.534201 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.789324 0.000000 13.649175 + 2 1 1 0 1.698457 0.000000 -37.607611 + 2 1 0 1 -0.260470 0.000000 5.807075 + 2 0 2 0 -46.190046 0.000000 425.493175 + 2 0 1 1 -3.198037 0.000000 28.273083 + 2 0 0 2 -20.593793 0.000000 22.538984 NWChem Gradients Module ----------------------- @@ -16326,42 +15973,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.362743 1.658315 -0.324620 0.049974 0.035171 0.097197 - 2 F -0.018868 5.302752 1.174980 0.012790 0.016454 0.026400 - 3 H 0.445364 2.136575 1.164510 -0.072129 -0.019802 -0.129018 - 4 H 0.645572 1.361980 -2.031950 -0.004561 -0.018709 0.007616 - 5 H -2.239085 0.964480 -0.361898 0.014425 -0.016231 -0.002756 - 6 Cl 0.652016 -2.955850 0.476560 -0.000499 0.003117 0.000561 + 1 C -0.362783 1.658632 -0.324938 0.050972 0.034144 0.098738 + 2 F -0.018865 5.302864 1.175147 0.012688 0.015846 0.025384 + 3 H 0.445313 2.136430 1.164443 -0.072212 -0.019429 -0.129187 + 4 H 0.645555 1.361995 -2.031991 -0.004715 -0.018637 0.007661 + 5 H -2.239021 0.964422 -0.361650 0.014052 -0.016230 -0.002900 + 6 Cl 0.652058 -2.956091 0.476571 -0.000785 0.004307 0.000303 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 5 - neb: final energy -595.62194145558499 + neb: final energy -595.62243569773898 neb: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.38846822 1.49306267 -0.40644135 2.000 + 2 0.14028116 5.39196400 1.47218501 1.720 + 3 0.35032683 2.21970312 1.02793830 1.300 + 4 0.60797613 1.26166869 -2.12818235 1.300 + 5 -2.28627930 0.86775420 -0.46188704 1.300 + 6 0.69841992 -2.76590125 0.59396839 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.674 angstrom**2 + molecular volume = 67.480 angstrom**3 + G(cav/disp) = 1.403 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -16370,31 +16043,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38855365 1.49333258 -0.40641991 2.000 - 2 0.14042286 5.39179932 1.47230288 1.720 - 3 0.35029740 2.21997006 1.02793749 1.300 - 4 0.60797383 1.26154978 -2.12827042 1.300 - 5 -2.28631622 0.86779164 -0.46222968 1.300 - 6 0.69843229 -2.76619195 0.59426060 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 194 ) 194 - 2 ( 26, 446 ) 446 - 3 ( 7, 38 ) 38 - 4 ( 11, 146 ) 146 - 5 ( 14, 143 ) 143 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 107 - molecular surface = 91.190 angstrom**2 - molecular volume = 56.497 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -16430,7 +16078,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 35.7s + Forming initial guess at 42.9s Loading old vectors from job with title : @@ -16438,7 +16086,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 35.7s + Starting SCF solution at 42.9s @@ -16452,277 +16100,264 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.766D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6129833969 4.29D-02 1.22D-02 35.2 - 2 -595.6131206842 9.65D-04 5.57D-04 35.2 - 3 -595.6131205547 1.40D-04 8.69D-05 35.3 - 4 -595.6131210479 2.31D-05 1.32D-05 35.4 - 5 -595.6131207429 3.25D-06 1.53D-06 35.5 - 6 -595.6131208800 8.22D-07 3.75D-07 35.5 + 1 -595.6132850847 4.32D-02 1.23D-02 43.0 + 2 -595.6134253322 9.18D-04 5.34D-04 43.1 + 3 -595.6134255603 1.34D-04 8.49D-05 43.3 + 4 -595.6134255648 2.40D-05 1.44D-05 43.6 + 5 -595.6134255669 4.42D-06 2.58D-06 43.8 + 6 -595.6134255609 8.29D-07 4.92D-07 43.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6131208800 - (electrostatic) solvation energy = 595.6131208800 (******** kcal/mol) + sol phase energy = -595.6134255609 + (electrostatic) solvation energy = 595.6134255609 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.613120880043 - One-electron energy = -1000.858829417826 - Two-electron energy = 318.427892340696 - Nuclear repulsion energy = 80.395838547881 - COSMO energy = 6.421977649205 + Total SCF energy = -595.613425560914 + One-electron energy = -1000.936609538372 + Two-electron energy = 318.435092734666 + Nuclear repulsion energy = 80.399194438627 + COSMO energy = 6.488896804165 - Time for solution = 0.5s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -104.0214 - 2 -25.8539 - 3 -11.2471 - 4 -10.4107 - 5 -7.8740 - 6 -7.8726 - 7 -7.8726 - 8 -1.2753 - 9 -1.0163 - 10 -0.9440 - 11 -0.6692 - 12 -0.6241 - 13 -0.4204 - 14 -0.3988 - 15 -0.3977 - 16 -0.3807 - 17 -0.3762 - 18 -0.3463 - 19 0.1043 - 20 0.3038 - 21 0.3462 - 22 0.4529 - 23 0.7348 - 24 0.8167 - 25 0.8294 - 26 0.9146 - 27 0.9277 - 28 0.9312 + 1 -104.0234 + 2 -25.8552 + 3 -11.2487 + 4 -10.4127 + 5 -7.8760 + 6 -7.8746 + 7 -7.8746 + 8 -1.2766 + 9 -1.0184 + 10 -0.9458 + 11 -0.6709 + 12 -0.6257 + 13 -0.4223 + 14 -0.4009 + 15 -0.3998 + 16 -0.3822 + 17 -0.3776 + 18 -0.3478 + 19 0.1027 + 20 0.3027 + 21 0.3451 + 22 0.4514 + 23 0.7331 + 24 0.8146 + 25 0.8276 + 26 0.9127 + 27 0.9267 + 28 0.9294 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.275276D+00 + Vector 8 Occ=2.000000D+00 E=-1.276607D+00 MO Center= 7.3D-02, 2.8D+00, 7.7D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.820004 2 F s 10 -0.251893 2 F s - 11 0.230583 2 F s + 15 0.820047 2 F s 10 -0.251902 2 F s + 11 0.230588 2 F s - Vector 9 Occ=2.000000D+00 E=-1.016332D+00 - MO Center= 1.2D-01, -4.5D-01, 8.3D-02, r^2= 2.1D+00 + Vector 9 Occ=2.000000D+00 E=-1.018401D+00 + MO Center= 1.2D-01, -4.6D-01, 8.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.423614 6 Cl s 6 0.400233 1 C s - 34 0.380396 6 Cl s 26 -0.344047 6 Cl s - 2 0.150278 1 C s + 30 0.424456 6 Cl s 6 0.399007 1 C s + 34 0.381412 6 Cl s 26 -0.344809 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.440221D-01 - MO Center= 5.8D-02, -1.8D-01, 3.8D-02, r^2= 2.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.457791D-01 + MO Center= 5.6D-02, -1.8D-01, 3.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.471263 1 C s 34 -0.403335 6 Cl s - 30 -0.374718 6 Cl s 26 0.316386 6 Cl s - 2 0.185503 1 C s 1 -0.165017 1 C s + 6 0.472606 1 C s 34 -0.402522 6 Cl s + 30 -0.373654 6 Cl s 26 0.315539 6 Cl s + 2 0.185898 1 C s 1 -0.165418 1 C s - Vector 11 Occ=2.000000D+00 E=-6.691809D-01 - MO Center= -1.6D-01, 9.0D-01, -9.1D-02, r^2= 1.2D+00 + Vector 11 Occ=2.000000D+00 E=-6.709482D-01 + MO Center= -1.6D-01, 9.0D-01, -8.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.350273 1 C pz 19 0.258436 3 H s - 9 0.251344 1 C pz 3 0.189814 1 C px - 4 0.159324 1 C py + 5 0.350025 1 C pz 19 0.258548 3 H s + 9 0.252257 1 C pz 3 0.190198 1 C px + 4 0.159584 1 C py - Vector 12 Occ=2.000000D+00 E=-6.240531D-01 + Vector 12 Occ=2.000000D+00 E=-6.256675D-01 MO Center= -2.9D-01, 6.8D-01, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.351673 1 C px 7 0.257607 1 C px - 21 0.234153 4 H s 23 -0.228924 5 H s - 5 -0.211101 1 C pz 22 0.163181 4 H s - 24 -0.159447 5 H s 9 -0.155017 1 C pz + 3 0.351539 1 C px 7 0.256355 1 C px + 21 0.234722 4 H s 23 -0.228940 5 H s + 5 -0.211555 1 C pz 22 0.163113 4 H s + 24 -0.160174 5 H s 9 -0.155542 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.204415D-01 - MO Center= 2.4D-01, -4.8D-01, 3.0D-01, r^2= 3.9D+00 + Vector 13 Occ=2.000000D+00 E=-4.222942D-01 + MO Center= 2.4D-01, -4.9D-01, 3.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.457871 6 Cl py 36 0.436738 6 Cl py - 28 -0.218000 6 Cl py 8 -0.176554 1 C py - 17 0.176572 2 F py + 32 0.458506 6 Cl py 36 0.437407 6 Cl py + 28 -0.218293 6 Cl py 8 -0.176064 1 C py + 17 0.175105 2 F py - Vector 14 Occ=2.000000D+00 E=-3.988165D-01 + Vector 14 Occ=2.000000D+00 E=-4.008744D-01 MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.489660 6 Cl pz 37 0.486023 6 Cl pz - 31 0.264233 6 Cl px 35 0.262344 6 Cl px - 29 -0.231293 6 Cl pz + 33 0.503909 6 Cl pz 37 0.500268 6 Cl pz + 29 -0.238026 6 Cl pz 31 0.237256 6 Cl px + 35 0.235515 6 Cl px - Vector 15 Occ=2.000000D+00 E=-3.976696D-01 + Vector 15 Occ=2.000000D+00 E=-3.997861D-01 MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.492339 6 Cl px 35 0.488383 6 Cl px - 33 -0.277434 6 Cl pz 37 -0.275198 6 Cl pz - 27 -0.232384 6 Cl px + 31 0.505861 6 Cl px 35 0.501806 6 Cl px + 33 -0.250711 6 Cl pz 37 -0.248859 6 Cl pz + 27 -0.238774 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.807170D-01 - MO Center= 7.4D-02, 2.8D+00, 7.7D-01, r^2= 6.1D-01 + Vector 16 Occ=2.000000D+00 E=-3.821691D-01 + MO Center= 7.4D-02, 2.8D+00, 7.7D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.547179 2 F px 12 0.439977 2 F px - 18 -0.314919 2 F pz 14 -0.253253 2 F pz + 16 0.551069 2 F px 12 0.442988 2 F px + 18 -0.308923 2 F pz 14 -0.248524 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.762331D-01 - MO Center= 8.1D-02, 2.7D+00, 7.6D-01, r^2= 9.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.775821D-01 + MO Center= 8.0D-02, 2.7D+00, 7.6D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.456675 2 F pz 14 0.365710 2 F pz - 16 0.303147 2 F px 17 -0.284260 2 F py - 20 0.266672 3 H s 12 0.244271 2 F px - 13 -0.238132 2 F py 6 -0.215178 1 C s + 18 0.460719 2 F pz 14 0.369002 2 F pz + 16 0.297071 2 F px 17 -0.284888 2 F py + 20 0.266712 3 H s 12 0.239364 2 F px + 13 -0.238632 2 F py 6 -0.215154 1 C s - Vector 18 Occ=2.000000D+00 E=-3.463407D-01 - MO Center= 1.3D-01, 1.9D+00, 6.6D-01, r^2= 3.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.477725D-01 + MO Center= 1.3D-01, 2.0D+00, 6.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.493287 2 F py 13 0.397072 2 F py - 36 -0.282618 6 Cl py 18 0.257395 2 F pz - 32 -0.244981 6 Cl py 14 0.203319 2 F pz - 6 0.176362 1 C s + 17 0.493724 2 F py 13 0.397457 2 F py + 36 -0.280979 6 Cl py 18 0.258929 2 F pz + 32 -0.243447 6 Cl py 14 0.204645 2 F pz + 6 0.176485 1 C s - Vector 19 Occ=0.000000D+00 E= 1.042599D-01 + Vector 19 Occ=0.000000D+00 E= 1.027261D-01 MO Center= -1.4D-01, 6.3D-01, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.704356 1 C py 4 0.410887 1 C py - 36 0.351119 6 Cl py 32 0.215566 6 Cl py - 7 -0.188086 1 C px 9 -0.166081 1 C pz + 8 0.704738 1 C py 4 0.411036 1 C py + 36 0.350803 6 Cl py 32 0.215754 6 Cl py + 7 -0.188387 1 C px 9 -0.164208 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.037761D-01 + Vector 20 Occ=0.000000D+00 E= 3.026598D-01 MO Center= -4.3D-01, 5.4D-01, -7.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.096171 1 C s 22 -1.392398 4 H s - 24 -1.378998 5 H s 9 -0.552884 1 C pz - 8 -0.307294 1 C py 7 -0.267952 1 C px - 20 -0.244613 3 H s + 6 2.096931 1 C s 22 -1.392581 4 H s + 24 -1.377081 5 H s 9 -0.552191 1 C pz + 8 -0.305527 1 C py 7 -0.265800 1 C px + 20 -0.246705 3 H s - Vector 21 Occ=0.000000D+00 E= 3.461855D-01 + Vector 21 Occ=0.000000D+00 E= 3.450869D-01 MO Center= -4.5D-01, 5.6D-01, -6.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.552932 5 H s 22 1.537023 4 H s - 7 -1.233789 1 C px 9 0.714867 1 C pz - 3 -0.260361 1 C px 8 -0.166279 1 C py - 5 0.151226 1 C pz + 24 -1.553031 5 H s 22 1.536290 4 H s + 7 -1.233267 1 C px 9 0.714678 1 C pz + 3 -0.260985 1 C px 8 -0.166465 1 C py + 5 0.151349 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.529347D-01 + Vector 22 Occ=0.000000D+00 E= 4.513518D-01 MO Center= 2.6D-01, 1.2D+00, 6.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.845870 3 H s 6 -1.444437 1 C s - 9 -1.402187 1 C pz 7 -0.736492 1 C px - 8 -0.684069 1 C py 24 -0.484177 5 H s - 22 -0.450065 4 H s 15 -0.279515 2 F s - 17 0.246954 2 F py 5 -0.174847 1 C pz + 20 2.845904 3 H s 6 -1.442965 1 C s + 9 -1.403633 1 C pz 7 -0.736678 1 C px + 8 -0.684548 1 C py 24 -0.484700 5 H s + 22 -0.451259 4 H s 15 -0.279340 2 F s + 17 0.246843 2 F py 5 -0.174299 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.348066D-01 + Vector 23 Occ=0.000000D+00 E= 7.330840D-01 MO Center= 4.5D-01, -1.7D+00, 4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.729656 6 Cl s 34 -1.613086 6 Cl s - 26 -0.407640 6 Cl s 32 -0.350704 6 Cl py - 6 -0.310026 1 C s 36 0.308961 6 Cl py - 20 0.161084 3 H s + 30 1.731164 6 Cl s 34 -1.614836 6 Cl s + 26 -0.407924 6 Cl s 32 -0.348917 6 Cl py + 6 -0.310445 1 C s 36 0.307038 6 Cl py + 20 0.161360 3 H s - Vector 24 Occ=0.000000D+00 E= 8.167401D-01 - MO Center= 1.3D-01, -7.1D-01, 8.5D-02, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.146233D-01 + MO Center= 1.3D-01, -7.1D-01, 8.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.840263 6 Cl pz 9 0.831867 1 C pz - 37 0.730133 6 Cl pz 32 -0.418642 6 Cl py - 8 0.402123 1 C py 36 0.381985 6 Cl py - 19 -0.376040 3 H s 7 0.371807 1 C px - 20 -0.365879 3 H s 31 -0.342876 6 Cl px + 33 -0.847605 6 Cl pz 9 0.836490 1 C pz + 37 0.736580 6 Cl pz 32 -0.412685 6 Cl py + 8 0.399229 1 C py 19 -0.374679 3 H s + 36 0.376413 6 Cl py 20 -0.363596 3 H s + 7 0.361397 1 C px 31 -0.331678 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.294019D-01 - MO Center= 2.5D-01, -8.4D-01, 2.1D-01, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.275832D-01 + MO Center= 2.6D-01, -8.5D-01, 2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.939655 6 Cl px 35 -0.839965 6 Cl px - 7 -0.644852 1 C px 33 -0.464470 6 Cl pz - 37 0.417523 6 Cl pz 3 0.293061 1 C px - 9 0.289489 1 C pz 23 -0.285958 5 H s - 21 0.274835 4 H s 27 -0.274195 6 Cl px + 31 0.948058 6 Cl px 35 -0.848055 6 Cl px + 7 -0.644345 1 C px 33 -0.453364 6 Cl pz + 37 0.407996 6 Cl pz 3 0.291483 1 C px + 23 -0.286080 5 H s 9 0.275501 1 C pz + 27 -0.276611 6 Cl px 21 0.269929 4 H s - Vector 26 Occ=0.000000D+00 E= 9.145927D-01 - MO Center= 2.0D-01, -7.9D-01, 1.3D-01, r^2= 3.2D+00 + Vector 26 Occ=0.000000D+00 E= 9.126668D-01 + MO Center= 1.9D-01, -8.0D-01, 1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.949188 6 Cl py 32 -0.842736 6 Cl py - 8 0.639631 1 C py 34 0.587732 6 Cl s - 37 -0.577467 6 Cl pz 33 0.534354 6 Cl pz - 30 -0.501419 6 Cl s 35 -0.495218 6 Cl px - 31 0.454154 6 Cl px 19 -0.339681 3 H s + 36 0.963936 6 Cl py 32 -0.855896 6 Cl py + 8 0.634658 1 C py 34 0.589937 6 Cl s + 37 -0.579652 6 Cl pz 33 0.535918 6 Cl pz + 30 -0.502605 6 Cl s 35 -0.475395 6 Cl px + 31 0.435818 6 Cl px 19 -0.335884 3 H s - Vector 27 Occ=0.000000D+00 E= 9.277459D-01 - MO Center= 1.3D-02, 2.4D-01, 1.5D-02, r^2= 3.4D+00 + Vector 27 Occ=0.000000D+00 E= 9.266647D-01 + MO Center= 1.3D-02, 2.6D-01, 1.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.198373 1 C px 3 -0.626272 1 C px - 35 -0.628444 6 Cl px 31 0.561035 6 Cl px - 23 0.463343 5 H s 9 -0.439045 1 C pz - 21 -0.347655 4 H s 37 0.304538 6 Cl pz - 33 -0.272695 6 Cl pz 5 0.247984 1 C pz + 7 1.196712 1 C px 35 -0.635297 6 Cl px + 3 -0.625862 1 C px 31 0.566147 6 Cl px + 9 -0.456393 1 C pz 23 0.457340 5 H s + 21 -0.359623 4 H s 37 0.297679 6 Cl pz + 33 -0.265976 6 Cl pz 5 0.255262 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.311596D-01 - MO Center= -9.7D-02, -4.5D-02, -1.2D-01, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.293691D-01 + MO Center= -9.3D-02, -4.7D-02, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.271568 1 C pz 36 -0.654225 6 Cl py - 5 -0.599803 1 C pz 32 0.550713 6 Cl py - 37 -0.545887 6 Cl pz 33 0.497629 6 Cl pz - 7 0.480480 1 C px 21 0.352342 4 H s - 34 -0.343321 6 Cl s 19 -0.302301 3 H s + 9 1.263572 1 C pz 36 -0.650562 6 Cl py + 5 -0.595921 1 C pz 32 0.548166 6 Cl py + 37 -0.546309 6 Cl pz 7 0.501959 1 C px + 33 0.498017 6 Cl pz 21 0.344002 4 H s + 34 -0.337394 6 Cl s 19 -0.305323 3 H s center of mass -------------- - x = 0.30569476 y = 0.40597261 z = 0.61312851 + x = 0.30566533 y = 0.40611565 z = 0.61295051 moments of inertia (a.u.) ------------------ - 878.030268037506 69.143173335348 -7.529637298106 - 69.143173335348 53.984964775827 -68.066919265578 - -7.529637298106 -68.066919265578 861.168475186892 + 877.984962419077 69.148191195360 -7.521920526550 + 69.148191195360 53.979738005738 -68.093523740595 + -7.521920526550 -68.093523740595 861.126272917731 Mulliken analysis of the total density -------------------------------------- @@ -16733,7 +16368,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 F 9 9.78 1.98 0.42 2.47 1.58 3.34 3 H 1 0.67 0.52 0.15 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.22 6 Cl 17 17.75 2.00 1.96 5.91 1.07 2.94 0.96 2.92 Multipole analysis of the density wrt the origin @@ -16743,19 +16378,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.933081 0.000000 9.477788 - 1 0 1 0 -1.356166 0.000000 14.810238 - 1 0 0 1 -1.982203 0.000000 19.352074 + 1 1 0 0 -0.929468 0.000000 9.476883 + 1 0 1 0 -1.352211 0.000000 14.814857 + 1 0 0 1 -1.980901 0.000000 19.346348 - 2 2 0 0 -19.619210 0.000000 15.095623 - 2 1 1 0 0.707259 0.000000 -29.950621 - 2 1 0 1 -0.491394 0.000000 9.987018 - 2 0 2 0 -48.153160 0.000000 412.377494 - 2 0 1 1 -5.422992 0.000000 39.054425 - 2 0 0 2 -21.318245 0.000000 32.303468 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.618847 0.000000 15.094428 + 2 1 1 0 0.710564 0.000000 -29.951697 + 2 1 0 1 -0.492732 0.000000 9.980518 + 2 0 2 0 -48.139762 0.000000 412.360352 + 2 0 1 1 -5.428827 0.000000 39.067931 + 2 0 0 2 -21.316240 0.000000 32.293856 NWChem Gradients Module ----------------------- @@ -16772,42 +16404,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.388554 1.493333 -0.406420 0.043721 0.093488 0.099347 - 2 F 0.140423 5.391799 1.472303 0.004739 0.005522 0.010090 - 3 H 0.350297 2.219970 1.027937 -0.060187 -0.062298 -0.119667 - 4 H 0.607974 1.261550 -2.128270 -0.003536 -0.015601 0.009601 - 5 H -2.286316 0.867792 -0.462230 0.014249 -0.013871 -0.000519 - 6 Cl 0.698432 -2.766192 0.594261 0.001013 -0.007239 0.001149 + 1 C -0.388468 1.493063 -0.406441 0.044432 0.092550 0.100910 + 2 F 0.140281 5.391964 1.472185 0.005117 0.004340 0.009313 + 3 H 0.350327 2.219703 1.027938 -0.060744 -0.061877 -0.120099 + 4 H 0.607976 1.261669 -2.128182 -0.003840 -0.015734 0.009144 + 5 H -2.286279 0.867754 -0.461887 0.014150 -0.013794 -0.000637 + 6 Cl 0.698420 -2.765901 0.593968 0.000885 -0.005484 0.001368 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 - neb: final energy -595.61312088004331 + neb: final energy -595.61342556091427 neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.41334549 1.33355276 -0.48463870 2.000 + 2 0.30021942 5.47927416 1.76994609 1.720 + 3 0.25337431 2.29949350 0.88722293 1.300 + 4 0.56997617 1.16034101 -2.22445976 1.300 + 5 -2.33321037 0.77018602 -0.56274327 1.300 + 6 0.74524248 -2.57459602 0.71225366 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 105.414 angstrom**2 + molecular volume = 65.391 angstrom**3 + G(cav/disp) = 1.387 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -16816,31 +16474,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41332879 1.33500967 -0.48521124 2.000 - 2 0.30051777 5.47917703 1.77079455 1.720 - 3 0.25325609 2.29999263 0.88708335 1.300 - 4 0.56990820 1.16000426 -2.22489440 1.300 - 5 -2.33331516 0.77013153 -0.56316570 1.300 - 6 0.74521840 -2.57606369 0.71297440 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 193 ) 193 - 2 ( 28, 461 ) 461 - 3 ( 5, 24 ) 24 - 4 ( 12, 147 ) 147 - 5 ( 14, 143 ) 143 - 6 ( 27, 466 ) 466 - number of -cosmo- surface points = 108 - molecular surface = 90.809 angstrom**2 - molecular volume = 56.249 angstrom**3 - G(cav/disp) = 1.314 kcal/mol ...... end of -cosmo- initialization ...... @@ -16876,7 +16509,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 36.7s + Forming initial guess at 44.1s Loading old vectors from job with title : @@ -16884,7 +16517,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 36.7s + Starting SCF solution at 44.2s @@ -16898,276 +16531,263 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.878D+04 #integrals = 1.761D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6213190748 3.90D-02 1.17D-02 36.2 - 2 -595.6214286725 7.00D-04 3.17D-04 36.2 - 3 -595.6214296721 1.04D-04 8.08D-05 36.3 - 4 -595.6214296921 1.85D-05 1.47D-05 36.4 - 5 -595.6214298759 4.67D-06 2.78D-06 36.4 - 6 -595.6214296419 1.94D-06 8.70D-07 36.5 - 7 -595.6214297535 4.46D-07 2.67D-07 36.6 + 1 -595.6224070410 3.90D-02 1.20D-02 44.2 + 2 -595.6225189596 6.78D-04 2.62D-04 44.3 + 3 -595.6225190766 9.82D-05 7.49D-05 44.5 + 4 -595.6225190803 2.08D-05 1.72D-05 44.7 + 5 -595.6225190785 4.55D-06 3.84D-06 44.9 + 6 -595.6225190745 9.93D-07 8.41D-07 45.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6214297535 - (electrostatic) solvation energy = 595.6214297535 (******** kcal/mol) + sol phase energy = -595.6225190745 + (electrostatic) solvation energy = 595.6225190745 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.621429753523 - One-electron energy = -1001.495896701032 - Two-electron energy = 318.730349032131 - Nuclear repulsion energy = 80.746209964227 - COSMO energy = 6.397907951151 + Total SCF energy = -595.622519074474 + One-electron energy = -1001.602482534228 + Two-electron energy = 318.753166399768 + Nuclear repulsion energy = 80.769272838273 + COSMO energy = 6.457524221714 - Time for solution = 0.5s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -104.0436 - 2 -25.8177 - 3 -11.2383 - 4 -10.4334 - 5 -7.8968 - 6 -7.8949 - 7 -7.8948 - 8 -1.2453 - 9 -1.0373 - 10 -0.9402 - 11 -0.6570 - 12 -0.6201 - 13 -0.4339 - 14 -0.4142 - 15 -0.4127 - 16 -0.3529 - 17 -0.3505 - 18 -0.3339 - 19 0.1098 - 20 0.3039 - 21 0.3451 - 22 0.4879 - 23 0.7312 - 24 0.8092 - 25 0.8208 - 26 0.8942 - 27 0.9299 - 28 0.9334 + 1 -104.0451 + 2 -25.8201 + 3 -11.2392 + 4 -10.4350 + 5 -7.8984 + 6 -7.8964 + 7 -7.8964 + 8 -1.2478 + 9 -1.0388 + 10 -0.9413 + 11 -0.6579 + 12 -0.6210 + 13 -0.4355 + 14 -0.4157 + 15 -0.4145 + 16 -0.3556 + 17 -0.3531 + 18 -0.3363 + 19 0.1088 + 20 0.3033 + 21 0.3444 + 22 0.4867 + 23 0.7299 + 24 0.8082 + 25 0.8194 + 26 0.8926 + 27 0.9292 + 28 0.9325 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.245273D+00 + Vector 8 Occ=2.000000D+00 E=-1.247847D+00 MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.823843 2 F s 10 -0.252407 2 F s - 11 0.229354 2 F s + 15 0.823920 2 F s 10 -0.252416 2 F s + 11 0.229330 2 F s - Vector 9 Occ=2.000000D+00 E=-1.037309D+00 - MO Center= 1.8D-01, -6.3D-01, 1.5D-01, r^2= 1.8D+00 + Vector 9 Occ=2.000000D+00 E=-1.038801D+00 + MO Center= 1.8D-01, -6.4D-01, 1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.464274 6 Cl s 34 0.406302 6 Cl s - 26 -0.374851 6 Cl s 6 0.364517 1 C s + 30 0.465224 6 Cl s 34 0.407550 6 Cl s + 26 -0.375718 6 Cl s 6 0.362796 1 C s - Vector 10 Occ=2.000000D+00 E=-9.402407D-01 - MO Center= -1.0D-02, 3.0D-02, -3.6D-02, r^2= 2.3D+00 + Vector 10 Occ=2.000000D+00 E=-9.413176D-01 + MO Center= -1.3D-02, 3.7D-02, -3.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.526648 1 C s 34 -0.365680 6 Cl s - 30 -0.334250 6 Cl s 26 0.280923 6 Cl s - 2 0.193868 1 C s 1 -0.178232 1 C s + 6 0.527931 1 C s 34 -0.364339 6 Cl s + 30 -0.332861 6 Cl s 26 0.279751 6 Cl s + 2 0.194194 1 C s 1 -0.178603 1 C s - Vector 11 Occ=2.000000D+00 E=-6.570288D-01 + Vector 11 Occ=2.000000D+00 E=-6.578767D-01 MO Center= -1.7D-01, 8.2D-01, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.335761 1 C pz 19 0.256796 3 H s - 9 0.255320 1 C pz 4 0.192819 1 C py - 3 0.177833 1 C px + 5 0.335155 1 C pz 19 0.256840 3 H s + 9 0.254502 1 C pz 4 0.193002 1 C py + 3 0.178473 1 C px - Vector 12 Occ=2.000000D+00 E=-6.201417D-01 + Vector 12 Occ=2.000000D+00 E=-6.210286D-01 MO Center= -3.0D-01, 5.9D-01, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.346635 1 C px 7 0.258759 1 C px - 21 0.232392 4 H s 23 -0.225993 5 H s - 5 -0.208713 1 C pz 22 0.164277 4 H s - 24 -0.160000 5 H s 9 -0.156134 1 C pz + 3 0.346288 1 C px 7 0.257334 1 C px + 21 0.232835 4 H s 23 -0.225704 5 H s + 5 -0.209362 1 C pz 22 0.163766 4 H s + 24 -0.160992 5 H s 9 -0.157598 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.339037D-01 - MO Center= 2.7D-01, -8.4D-01, 2.8D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-4.354691D-01 + MO Center= 2.7D-01, -8.3D-01, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.481933 6 Cl py 36 0.446958 6 Cl py - 28 -0.229092 6 Cl py 8 -0.172185 1 C py + 32 0.481583 6 Cl py 36 0.446033 6 Cl py + 28 -0.228890 6 Cl py 8 -0.172269 1 C py - Vector 14 Occ=2.000000D+00 E=-4.142498D-01 + Vector 14 Occ=2.000000D+00 E=-4.157071D-01 MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.487035 6 Cl pz 37 0.468756 6 Cl pz - 31 0.271575 6 Cl px 35 0.261651 6 Cl px - 29 -0.228553 6 Cl pz + 33 0.513026 6 Cl pz 37 0.493618 6 Cl pz + 29 -0.240721 6 Cl pz 31 0.222724 6 Cl px + 35 0.214212 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.126668D-01 + Vector 15 Occ=2.000000D+00 E=-4.144618D-01 MO Center= 3.8D-01, -1.3D+00, 3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.495808 6 Cl px 35 0.476883 6 Cl px - 33 -0.292824 6 Cl pz 37 -0.281457 6 Cl pz - 27 -0.232422 6 Cl px + 31 0.519129 6 Cl px 35 0.499653 6 Cl px + 27 -0.243395 6 Cl px 33 -0.244522 6 Cl pz + 37 -0.235429 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.529116D-01 - MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.555510D-01 + MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.559807 2 F px 12 0.444760 2 F px - 18 -0.307589 2 F pz 14 -0.244527 2 F pz + 16 0.567271 2 F px 12 0.450509 2 F px + 18 -0.294367 2 F pz 14 -0.234088 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.504849D-01 + Vector 17 Occ=2.000000D+00 E=-3.530665D-01 MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.505733 2 F pz 14 0.398787 2 F pz - 16 0.308873 2 F px 12 0.244822 2 F px - 17 -0.230076 2 F py 20 0.193758 3 H s - 13 -0.191201 2 F py + 18 0.513638 2 F pz 14 0.405029 2 F pz + 16 0.295850 2 F px 12 0.234396 2 F px + 17 -0.229928 2 F py 20 0.192204 3 H s + 13 -0.191029 2 F py - Vector 18 Occ=2.000000D+00 E=-3.338511D-01 + Vector 18 Occ=2.000000D+00 E=-3.363210D-01 MO Center= 1.6D-01, 2.6D+00, 8.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.544709 2 F py 13 0.442524 2 F py - 6 0.278376 1 C s 20 -0.265307 3 H s - 18 0.233280 2 F pz 14 0.187290 2 F pz - 9 0.164985 1 C pz 36 -0.153265 6 Cl py + 17 0.545019 2 F py 13 0.442771 2 F py + 6 0.278184 1 C s 20 -0.264840 3 H s + 18 0.232987 2 F pz 14 0.187084 2 F pz + 9 0.164879 1 C pz 36 -0.153691 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.097643D-01 + Vector 19 Occ=0.000000D+00 E= 1.088129D-01 MO Center= -1.0D-01, 3.4D-01, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.741293 1 C py 36 0.450124 6 Cl py - 4 0.378771 1 C py 32 0.247626 6 Cl py - 7 -0.217041 1 C px 9 -0.210456 1 C pz - 34 0.202058 6 Cl s 6 -0.195726 1 C s + 8 0.742612 1 C py 36 0.451294 6 Cl py + 4 0.378335 1 C py 32 0.247703 6 Cl py + 7 -0.217481 1 C px 9 -0.209380 1 C pz + 34 0.203415 6 Cl s 6 -0.198389 1 C s - Vector 20 Occ=0.000000D+00 E= 3.038660D-01 - MO Center= -4.7D-01, 4.8D-01, -7.5D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.032620D-01 + MO Center= -4.7D-01, 4.8D-01, -7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.064606 1 C s 22 -1.389727 4 H s - 24 -1.392911 5 H s 9 -0.605680 1 C pz - 7 -0.313469 1 C px 8 -0.254670 1 C py - 20 -0.178410 3 H s + 6 2.066589 1 C s 24 -1.394856 5 H s + 22 -1.386623 4 H s 9 -0.603775 1 C pz + 7 -0.313755 1 C px 8 -0.252743 1 C py + 20 -0.181203 3 H s - Vector 21 Occ=0.000000D+00 E= 3.450786D-01 + Vector 21 Occ=0.000000D+00 E= 3.444391D-01 MO Center= -4.6D-01, 5.1D-01, -7.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.542838 4 H s 24 -1.543246 5 H s - 7 -1.244533 1 C px 9 0.718692 1 C pz - 3 -0.255043 1 C px 8 -0.164496 1 C py + 22 1.544822 4 H s 24 -1.541792 5 H s + 7 -1.244403 1 C px 9 0.719077 1 C pz + 3 -0.255115 1 C px 8 -0.164525 1 C py - Vector 22 Occ=0.000000D+00 E= 4.878726D-01 + Vector 22 Occ=0.000000D+00 E= 4.866741D-01 MO Center= 2.0D-01, 1.2D+00, 5.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.797225 3 H s 6 -1.443853 1 C s - 9 -1.324973 1 C pz 8 -0.861397 1 C py - 7 -0.659913 1 C px 24 -0.441791 5 H s - 22 -0.415189 4 H s 15 -0.322087 2 F s - 17 0.305212 2 F py 5 -0.174285 1 C pz + 20 2.796308 3 H s 6 -1.442107 1 C s + 9 -1.324846 1 C pz 8 -0.861217 1 C py + 7 -0.659399 1 C px 24 -0.442688 5 H s + 22 -0.415663 4 H s 15 -0.321880 2 F s + 17 0.304830 2 F py 5 -0.174262 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.312214D-01 + Vector 23 Occ=0.000000D+00 E= 7.298891D-01 MO Center= 4.9D-01, -1.6D+00, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.713432 6 Cl s 34 -1.624666 6 Cl s - 26 -0.398523 6 Cl s 32 -0.392560 6 Cl py - 36 0.322431 6 Cl py 6 -0.287378 1 C s - 20 0.175479 3 H s + 30 1.714397 6 Cl s 34 -1.626250 6 Cl s + 26 -0.398636 6 Cl s 32 -0.392157 6 Cl py + 36 0.321322 6 Cl py 6 -0.286924 1 C s + 20 0.175155 3 H s - Vector 24 Occ=0.000000D+00 E= 8.092181D-01 - MO Center= 2.0D-01, -7.6D-01, 1.8D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.081625D-01 + MO Center= 2.0D-01, -7.7D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.837221 6 Cl pz 37 -0.720255 6 Cl pz - 9 -0.660446 1 C pz 32 0.507747 6 Cl py - 36 -0.483498 6 Cl py 8 -0.457726 1 C py - 19 0.355004 3 H s 31 0.349722 6 Cl px - 20 0.303785 3 H s 35 -0.293931 6 Cl px + 33 0.852800 6 Cl pz 37 -0.734535 6 Cl pz + 9 -0.663692 1 C pz 32 0.503626 6 Cl py + 36 -0.480346 6 Cl py 8 -0.453341 1 C py + 19 0.352934 3 H s 31 0.322746 6 Cl px + 20 0.301299 3 H s 5 0.274424 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.207865D-01 - MO Center= 2.9D-01, -9.0D-01, 2.7D-01, r^2= 2.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.193531D-01 + MO Center= 3.0D-01, -9.1D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.966036 6 Cl px 35 -0.867553 6 Cl px - 7 -0.526459 1 C px 33 -0.497654 6 Cl pz - 37 0.450310 6 Cl pz 27 -0.281002 6 Cl px - 9 0.256576 1 C pz 3 0.255062 1 C px - 23 -0.255471 5 H s 21 0.250251 4 H s + 31 0.980261 6 Cl px 35 -0.880772 6 Cl px + 7 -0.528069 1 C px 33 -0.473310 6 Cl pz + 37 0.429393 6 Cl pz 27 -0.285106 6 Cl px + 23 -0.256327 5 H s 3 0.254065 1 C px + 21 0.242888 4 H s 9 0.232695 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.942192D-01 + Vector 26 Occ=0.000000D+00 E= 8.925721D-01 MO Center= 1.3D-01, -5.8D-01, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.020192 6 Cl py 8 0.835254 1 C py - 34 0.829920 6 Cl s 32 -0.791008 6 Cl py - 30 -0.637156 6 Cl s 37 -0.617218 6 Cl pz - 33 0.528281 6 Cl pz 35 -0.496622 6 Cl px - 31 0.416686 6 Cl px 4 -0.368451 1 C py + 36 1.025133 6 Cl py 8 0.835206 1 C py + 34 0.831766 6 Cl s 32 -0.794020 6 Cl py + 30 -0.637322 6 Cl s 37 -0.619747 6 Cl pz + 33 0.530106 6 Cl pz 35 -0.488653 6 Cl px + 31 0.408954 6 Cl px 4 -0.369166 1 C py - Vector 27 Occ=0.000000D+00 E= 9.299437D-01 - MO Center= -5.2D-03, 3.2D-01, -2.1D-02, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.292228D-01 + MO Center= -3.2D-02, 3.3D-01, -5.7D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.236576 1 C px 3 -0.641518 1 C px - 35 -0.618530 6 Cl px 9 -0.511867 1 C pz - 31 0.510287 6 Cl px 23 0.463781 5 H s - 21 -0.393080 4 H s 37 0.295462 6 Cl pz - 5 0.277292 1 C pz 33 -0.244827 6 Cl pz + 7 1.185467 1 C px 9 -0.631781 1 C pz + 3 -0.616261 1 C px 35 -0.602353 6 Cl px + 31 0.494193 6 Cl px 23 0.443037 5 H s + 21 -0.422347 4 H s 37 0.336865 6 Cl pz + 5 0.334443 1 C pz 33 -0.279504 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.334012D-01 - MO Center= -1.1D-01, 3.7D-02, -1.4D-01, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 9.325299D-01 + MO Center= -8.9D-02, 4.3D-02, -1.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.323633 1 C pz 5 -0.628332 1 C pz - 36 -0.583871 6 Cl py 7 0.543218 1 C px - 37 -0.545326 6 Cl pz 33 0.462601 6 Cl pz - 32 0.458223 6 Cl py 19 -0.372756 3 H s - 8 0.352534 1 C py 21 0.313364 4 H s + 9 1.272113 1 C pz 7 0.656385 1 C px + 5 -0.600168 1 C pz 36 -0.590965 6 Cl py + 37 -0.515794 6 Cl pz 32 0.464066 6 Cl py + 33 0.437069 6 Cl pz 19 -0.377274 3 H s + 8 0.373786 1 C py 3 -0.316755 1 C px center of mass -------------- - x = 0.36652570 y = 0.49712418 z = 0.73684936 + x = 0.36645709 y = 0.49763985 z = 0.73636454 moments of inertia (a.u.) ------------------ - 862.855333768699 55.598174373173 -12.736644253895 - 55.598174373173 68.614263392885 -86.078997533403 - -12.736644253895 -86.078997533403 833.834007154899 + 862.475163817344 55.595951270947 -12.715773540830 + 55.595951270947 68.562832478349 -86.103425907549 + -12.715773540830 -86.103425907549 833.507529512979 Mulliken analysis of the total density -------------------------------------- @@ -17188,19 +16808,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.024511 0.000000 11.383249 - 1 0 1 0 -2.329833 0.000000 17.759697 - 1 0 0 1 -2.355563 0.000000 23.245472 + 1 1 0 0 -1.019236 0.000000 11.381164 + 1 0 1 0 -2.337051 0.000000 17.776672 + 1 0 0 1 -2.355097 0.000000 23.230015 - 2 2 0 0 -19.580599 0.000000 17.112094 - 2 1 1 0 -0.360869 0.000000 -21.680265 - 2 1 0 1 -0.811441 0.000000 15.295892 - 2 0 2 0 -49.056862 0.000000 400.928382 - 2 0 1 1 -7.510288 0.000000 51.238241 - 2 0 0 2 -22.253199 0.000000 44.329880 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.582679 0.000000 17.110822 + 2 1 1 0 -0.355930 0.000000 -21.673326 + 2 1 0 1 -0.810750 0.000000 15.277826 + 2 0 2 0 -49.071910 0.000000 400.784694 + 2 0 1 1 -7.516526 0.000000 51.256033 + 2 0 0 2 -22.249362 0.000000 44.279886 NWChem Gradients Module ----------------------- @@ -17217,42 +16834,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.413329 1.335010 -0.485211 0.029922 0.112296 0.079798 - 2 F 0.300518 5.479177 1.770795 0.000390 0.005022 0.002009 - 3 H 0.253256 2.299993 0.887083 -0.042480 -0.081091 -0.093708 - 4 H 0.569908 1.160004 -2.224894 -0.002390 -0.011683 0.008723 - 5 H -2.333315 0.770132 -0.563166 0.012089 -0.010969 0.000578 - 6 Cl 0.745218 -2.576064 0.712974 0.002470 -0.013574 0.002599 + 1 C -0.413345 1.333553 -0.484639 0.033327 0.110731 0.081437 + 2 F 0.300219 5.479274 1.769946 0.000481 0.003795 0.001940 + 3 H 0.253374 2.299493 0.887223 -0.042669 -0.080480 -0.093793 + 4 H 0.569976 1.160341 -2.224460 -0.003451 -0.011499 0.008375 + 5 H -2.333210 0.770186 -0.562743 0.011831 -0.010369 0.000835 + 6 Cl 0.745242 -2.574596 0.712254 0.000481 -0.012178 0.001206 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 7 - neb: final energy -595.62142975352333 + neb: final energy -595.62251907447364 neb: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.43793451 1.17854152 -0.56169834 2.000 + 2 0.46078540 5.56694003 2.06876831 1.720 + 3 0.15572893 2.37533161 0.74440381 1.300 + 4 0.53163499 1.05854147 -2.32108826 1.300 + 5 -2.38025764 0.67209993 -0.66401872 1.300 + 6 0.79229934 -2.38320313 0.83121417 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.734 angstrom**2 + molecular volume = 64.758 angstrom**3 + G(cav/disp) = 1.384 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -17261,31 +16904,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.43798636 1.18065873 -0.56234680 2.000 - 2 0.46098457 5.56668097 2.06985124 1.720 - 3 0.15559224 2.37592060 0.74423227 1.300 - 4 0.53166021 1.05798216 -2.32173578 1.300 - 5 -2.38047721 0.67200725 -0.66464875 1.300 - 6 0.79248307 -2.38499828 0.83222877 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 28, 477 ) 477 - 3 ( 3, 4 ) 4 - 4 ( 13, 157 ) 157 - 5 ( 14, 151 ) 151 - 6 ( 26, 455 ) 455 - number of -cosmo- surface points = 107 - molecular surface = 91.000 angstrom**2 - molecular volume = 56.290 angstrom**3 - G(cav/disp) = 1.315 kcal/mol ...... end of -cosmo- initialization ...... @@ -17321,7 +16939,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 37.8s + Forming initial guess at 45.2s Loading old vectors from job with title : @@ -17329,7 +16947,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 37.8s + Starting SCF solution at 45.2s @@ -17342,290 +16960,278 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.832D+04 #integrals = 1.747D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6372482920 2.61D-02 9.56D-03 37.2 - 2 -595.6372971627 4.48D-04 2.12D-04 37.3 - 3 -595.6372975763 5.71D-05 4.54D-05 37.4 - 4 -595.6372976665 8.48D-06 4.61D-06 37.5 - 5 -595.6372976496 2.36D-06 1.76D-06 37.5 - 6 -595.6372977630 6.60D-07 4.43D-07 37.6 + 1 -595.6373622062 2.65D-02 9.52D-03 45.3 + 2 -595.6374137470 5.09D-04 3.23D-04 45.4 + 3 -595.6374138182 8.73D-05 7.65D-05 45.6 + 4 -595.6374138206 1.95D-05 1.73D-05 45.9 + 5 -595.6374138205 4.38D-06 3.90D-06 46.0 + 6 -595.6374138222 9.91D-07 8.85D-07 46.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6372977630 - (electrostatic) solvation energy = 595.6372977630 (******** kcal/mol) + sol phase energy = -595.6374138222 + (electrostatic) solvation energy = 595.6374138222 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.637297763042 - One-electron energy = -1002.167872229496 - Two-electron energy = 318.982525483106 - Nuclear repulsion energy = 81.109838201668 - COSMO energy = 6.438210781680 + Total SCF energy = -595.637413822214 + One-electron energy = -1002.252923089851 + Two-electron energy = 319.009252750621 + Nuclear repulsion energy = 81.142799489461 + COSMO energy = 6.463457027555 - Time for solution = 0.5s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -104.0610 - 2 -25.8091 - 3 -11.2307 - 4 -10.4518 - 5 -7.9153 - 6 -7.9128 - 7 -7.9127 - 8 -1.2364 - 9 -1.0579 - 10 -0.9325 - 11 -0.6407 - 12 -0.6141 - 13 -0.4538 - 14 -0.4262 - 15 -0.4244 - 16 -0.3459 - 17 -0.3453 - 18 -0.3308 - 19 0.1262 - 20 0.3051 - 21 0.3442 - 22 0.4924 - 23 0.7290 - 24 0.8066 - 25 0.8143 - 26 0.8771 - 27 0.9353 - 28 0.9385 + 1 -104.0620 + 2 -25.8097 + 3 -11.2316 + 4 -10.4527 + 5 -7.9163 + 6 -7.9137 + 7 -7.9137 + 8 -1.2371 + 9 -1.0590 + 10 -0.9333 + 11 -0.6411 + 12 -0.6156 + 13 -0.4549 + 14 -0.4271 + 15 -0.4252 + 16 -0.3468 + 17 -0.3460 + 18 -0.3313 + 19 0.1256 + 20 0.3037 + 21 0.3431 + 22 0.4920 + 23 0.7284 + 24 0.8059 + 25 0.8136 + 26 0.8762 + 27 0.9340 + 28 0.9376 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.236396D+00 + Vector 8 Occ=2.000000D+00 E=-1.237071D+00 MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.826265 2 F s 10 -0.252898 2 F s - 11 0.229458 2 F s + 15 0.826345 2 F s 10 -0.252906 2 F s + 11 0.229437 2 F s - Vector 9 Occ=2.000000D+00 E=-1.057875D+00 + Vector 9 Occ=2.000000D+00 E=-1.059006D+00 MO Center= 2.2D-01, -6.8D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.486249 6 Cl s 34 0.412922 6 Cl s - 26 -0.390313 6 Cl s 6 0.342546 1 C s + 30 0.486009 6 Cl s 34 0.412193 6 Cl s + 26 -0.390019 6 Cl s 6 0.343333 1 C s - Vector 10 Occ=2.000000D+00 E=-9.324678D-01 - MO Center= -5.5D-02, 1.2D-01, -9.8D-02, r^2= 2.2D+00 + Vector 10 Occ=2.000000D+00 E=-9.333287D-01 + MO Center= -5.6D-02, 1.2D-01, -9.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558401 1 C s 34 -0.346631 6 Cl s - 30 -0.311417 6 Cl s 26 0.260054 6 Cl s - 2 0.192166 1 C s 1 -0.183375 1 C s + 6 0.558109 1 C s 34 -0.347119 6 Cl s + 30 -0.312081 6 Cl s 26 0.260520 6 Cl s + 2 0.191870 1 C s 1 -0.183202 1 C s - Vector 11 Occ=2.000000D+00 E=-6.406606D-01 + Vector 11 Occ=2.000000D+00 E=-6.411468D-01 MO Center= -1.8D-01, 7.5D-01, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.315584 1 C pz 19 0.253399 3 H s - 9 0.251131 1 C pz 4 0.217515 1 C py - 8 0.171101 1 C py 3 0.161817 1 C px + 5 0.314522 1 C pz 19 0.253197 3 H s + 9 0.250576 1 C pz 4 0.217772 1 C py + 8 0.171556 1 C py 3 0.163696 1 C px - Vector 12 Occ=2.000000D+00 E=-6.141326D-01 + Vector 12 Occ=2.000000D+00 E=-6.155989D-01 MO Center= -3.1D-01, 5.0D-01, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.340709 1 C px 7 0.263018 1 C px - 21 0.227796 4 H s 23 -0.221583 5 H s - 5 -0.203452 1 C pz 22 0.163105 4 H s - 24 -0.158083 5 H s 9 -0.157149 1 C pz + 3 0.339462 1 C px 7 0.261456 1 C px + 21 0.228615 4 H s 23 -0.220906 5 H s + 5 -0.204994 1 C pz 22 0.163167 4 H s + 9 -0.159447 1 C pz 24 -0.159186 5 H s - Vector 13 Occ=2.000000D+00 E=-4.538052D-01 + Vector 13 Occ=2.000000D+00 E=-4.548798D-01 MO Center= 2.7D-01, -8.0D-01, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.464724 6 Cl py 36 0.406356 6 Cl py - 28 -0.220235 6 Cl py 8 -0.183513 1 C py - 4 -0.160430 1 C py + 32 0.463525 6 Cl py 36 0.404283 6 Cl py + 28 -0.219644 6 Cl py 8 -0.184979 1 C py + 4 -0.161198 1 C py - Vector 14 Occ=2.000000D+00 E=-4.262124D-01 + Vector 14 Occ=2.000000D+00 E=-4.270693D-01 MO Center= 4.1D-01, -1.2D+00, 4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.470446 6 Cl pz 37 0.441108 6 Cl pz - 31 0.267547 6 Cl px 35 0.251241 6 Cl px - 29 -0.219493 6 Cl pz 32 0.217004 6 Cl py - 36 0.203520 6 Cl py + 33 0.481958 6 Cl pz 37 0.451906 6 Cl pz + 31 0.246888 6 Cl px 35 0.231629 6 Cl px + 29 -0.224847 6 Cl pz 32 0.216549 6 Cl py + 36 0.202713 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.244346D-01 + Vector 15 Occ=2.000000D+00 E=-4.252333D-01 MO Center= 3.9D-01, -1.2D+00, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.495061 6 Cl px 35 0.465006 6 Cl px - 33 -0.304157 6 Cl pz 37 -0.285592 6 Cl pz - 27 -0.230788 6 Cl px + 31 0.505109 6 Cl px 35 0.474216 6 Cl px + 33 -0.285514 6 Cl pz 37 -0.267891 6 Cl pz + 27 -0.235441 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.459383D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.467839D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631198 2 F px 12 0.500053 2 F px + 16 0.587263 2 F px 12 0.465221 2 F px + 18 -0.261037 2 F pz 14 -0.207084 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.452714D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 + Vector 17 Occ=2.000000D+00 E=-3.459814D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.580122 2 F pz 14 0.458340 2 F pz - 17 -0.253137 2 F py 13 -0.203865 2 F py + 18 0.534608 2 F pz 14 0.422045 2 F pz + 16 0.259338 2 F px 17 -0.247016 2 F py + 12 0.204990 2 F px 13 -0.199142 2 F py - Vector 18 Occ=2.000000D+00 E=-3.307803D-01 + Vector 18 Occ=2.000000D+00 E=-3.313430D-01 MO Center= 2.3D-01, 2.7D+00, 1.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.545422 2 F py 13 0.444399 2 F py - 20 -0.344125 3 H s 6 0.315371 1 C s - 18 0.233516 2 F pz 14 0.190642 2 F pz - 9 0.176690 1 C pz + 17 0.545911 2 F py 13 0.444869 2 F py + 20 -0.343008 3 H s 6 0.314510 1 C s + 18 0.232942 2 F pz 14 0.190191 2 F pz + 9 0.176192 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.261591D-01 - MO Center= -5.8D-02, 1.3D-01, -1.0D-01, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E= 1.256372D-01 + MO Center= -5.7D-02, 1.2D-01, -9.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.757589 1 C py 36 0.537846 6 Cl py - 6 -0.401751 1 C s 4 0.343208 1 C py - 34 0.295485 6 Cl s 9 -0.275838 1 C pz - 32 0.263578 6 Cl py 7 -0.255942 1 C px - 37 -0.204091 6 Cl pz 35 -0.181111 6 Cl px + 8 0.758966 1 C py 36 0.539944 6 Cl py + 6 -0.406424 1 C s 4 0.342848 1 C py + 34 0.297521 6 Cl s 9 -0.275378 1 C pz + 32 0.264238 6 Cl py 7 -0.254602 1 C px + 37 -0.204978 6 Cl pz 35 -0.181918 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.051253D-01 - MO Center= -4.8D-01, 4.4D-01, -7.9D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.037338D-01 + MO Center= -4.9D-01, 4.4D-01, -7.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.049696 1 C s 22 -1.385709 4 H s - 24 -1.382632 5 H s 9 -0.637132 1 C pz - 7 -0.335734 1 C px 8 -0.189341 1 C py - 20 -0.178054 3 H s 30 0.156502 6 Cl s + 6 2.047922 1 C s 24 -1.392198 5 H s + 22 -1.378024 4 H s 9 -0.636632 1 C pz + 7 -0.343544 1 C px 8 -0.189632 1 C py + 20 -0.173856 3 H s 30 0.156464 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.442000D-01 - MO Center= -4.8D-01, 4.6D-01, -7.7D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.430611D-01 + MO Center= -4.7D-01, 4.6D-01, -7.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.533924 4 H s 24 -1.537587 5 H s - 7 -1.253843 1 C px 9 0.718601 1 C pz - 3 -0.249675 1 C px 8 -0.163800 1 C py + 22 1.541691 4 H s 24 -1.531266 5 H s + 7 -1.253200 1 C px 9 0.721182 1 C pz + 3 -0.249777 1 C px 8 -0.163367 1 C py - Vector 22 Occ=0.000000D+00 E= 4.923870D-01 + Vector 22 Occ=0.000000D+00 E= 4.920074D-01 MO Center= 1.2D-01, 1.2D+00, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.567411 3 H s 6 -1.283920 1 C s - 9 -1.169972 1 C pz 8 -0.941157 1 C py - 7 -0.554561 1 C px 24 -0.408783 5 H s - 22 -0.386870 4 H s 15 -0.292892 2 F s - 17 0.294275 2 F py 5 -0.179207 1 C pz + 20 2.565779 3 H s 6 -1.286180 1 C s + 9 -1.168836 1 C pz 8 -0.940293 1 C py + 7 -0.552853 1 C px 24 -0.405628 5 H s + 22 -0.384183 4 H s 15 -0.292777 2 F s + 17 0.294076 2 F py 5 -0.178355 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.289833D-01 + Vector 23 Occ=0.000000D+00 E= 7.283813D-01 MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.698532 6 Cl s 34 -1.643737 6 Cl s - 32 -0.420370 6 Cl py 26 -0.389589 6 Cl s - 36 0.317971 6 Cl py 6 -0.245263 1 C s - 8 -0.185007 1 C py 33 0.180095 6 Cl pz - 20 0.168901 3 H s 31 0.159283 6 Cl px + 30 1.698297 6 Cl s 34 -1.644187 6 Cl s + 32 -0.422254 6 Cl py 26 -0.389427 6 Cl s + 36 0.319090 6 Cl py 6 -0.245082 1 C s + 8 -0.185475 1 C py 33 0.180542 6 Cl pz + 20 0.169671 3 H s 31 0.155647 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.066354D-01 + Vector 24 Occ=0.000000D+00 E= 8.058536D-01 MO Center= 2.7D-01, -8.3D-01, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.839415 6 Cl pz 37 -0.723707 6 Cl pz - 32 0.589933 6 Cl py 36 -0.572584 6 Cl py - 9 -0.470727 1 C pz 8 -0.435015 1 C py - 31 0.364989 6 Cl px 19 0.320879 3 H s - 35 -0.305899 6 Cl px 29 -0.244608 6 Cl pz + 33 0.857521 6 Cl pz 37 -0.740331 6 Cl pz + 32 0.582084 6 Cl py 36 -0.564713 6 Cl py + 9 -0.477109 1 C pz 8 -0.429991 1 C py + 31 0.334838 6 Cl px 19 0.319773 3 H s + 35 -0.279102 6 Cl px 29 -0.249845 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.142953D-01 - MO Center= 3.3D-01, -9.4D-01, 3.4D-01, r^2= 2.5D+00 + Vector 25 Occ=0.000000D+00 E= 8.136251D-01 + MO Center= 3.3D-01, -9.4D-01, 3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.985417 6 Cl px 35 -0.892282 6 Cl px - 33 -0.532303 6 Cl pz 37 0.485748 6 Cl pz - 7 -0.408304 1 C px 27 -0.285631 6 Cl px - 21 0.226912 4 H s 23 -0.227523 5 H s - 3 0.216967 1 C px 9 0.217827 1 C pz + 31 0.998785 6 Cl px 35 -0.904169 6 Cl px + 33 -0.501538 6 Cl pz 37 0.458128 6 Cl pz + 7 -0.416460 1 C px 27 -0.289496 6 Cl px + 23 -0.232050 5 H s 21 0.222978 4 H s + 3 0.219997 1 C px 9 0.201683 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.770634D-01 - MO Center= 1.3D-01, -5.3D-01, 1.0D-01, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 8.761589D-01 + MO Center= 1.3D-01, -5.3D-01, 9.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.074145 6 Cl py 34 1.035402 6 Cl s - 8 0.947820 1 C py 32 -0.749553 6 Cl py - 30 -0.733357 6 Cl s 37 -0.683296 6 Cl pz - 33 0.533409 6 Cl pz 35 -0.535786 6 Cl px - 31 0.410190 6 Cl px 4 -0.397591 1 C py + 36 1.078488 6 Cl py 34 1.038631 6 Cl s + 8 0.950515 1 C py 32 -0.752015 6 Cl py + 30 -0.734321 6 Cl s 37 -0.684433 6 Cl pz + 33 0.533657 6 Cl pz 35 -0.529153 6 Cl px + 31 0.402836 6 Cl px 4 -0.398606 1 C py - Vector 27 Occ=0.000000D+00 E= 9.353113D-01 - MO Center= -4.0D-02, 3.6D-01, -5.7D-02, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.339764D-01 + MO Center= -5.7D-02, 3.5D-01, -4.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.257985 1 C px 3 -0.651541 1 C px - 9 -0.595594 1 C pz 35 -0.592442 6 Cl px - 23 0.467231 5 H s 31 0.443453 6 Cl px - 21 -0.426011 4 H s 5 0.314605 1 C pz - 37 0.302519 6 Cl pz 33 -0.228498 6 Cl pz + 7 1.224842 1 C px 9 -0.667316 1 C pz + 3 -0.634609 1 C px 35 -0.586298 6 Cl px + 23 0.454751 5 H s 21 -0.441162 4 H s + 31 0.438230 6 Cl px 5 0.348812 1 C pz + 37 0.328727 6 Cl pz 33 -0.248774 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.384808D-01 - MO Center= -1.3D-01, 8.5D-02, -1.9D-01, r^2= 3.0D+00 + Vector 28 Occ=0.000000D+00 E= 9.375972D-01 + MO Center= -1.1D-01, 8.6D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.317222 1 C pz 5 -0.623001 1 C pz - 7 0.572013 1 C px 36 -0.574541 6 Cl py - 8 0.564934 1 C py 37 -0.496492 6 Cl pz - 19 -0.428596 3 H s 32 0.425061 6 Cl py - 33 0.379805 6 Cl pz 20 -0.307987 3 H s + 9 1.279980 1 C pz 7 0.641136 1 C px + 5 -0.604420 1 C pz 8 0.575571 1 C py + 36 -0.578316 6 Cl py 37 -0.480420 6 Cl pz + 19 -0.429392 3 H s 32 0.427786 6 Cl py + 33 0.367268 6 Cl pz 20 -0.307238 3 H s center of mass -------------- - x = 0.42770793 y = 0.58940283 z = 0.86124745 + x = 0.42757381 y = 0.59001672 z = 0.86056893 moments of inertia (a.u.) ------------------ - 852.335719531100 41.610916417419 -19.199848665133 - 41.610916417419 86.371605902858 -105.362865201963 - -19.199848665133 -105.362865201963 809.364656550324 + 851.903876202758 41.565014167643 -19.172182808503 + 41.565014167643 86.288339487389 -105.409631919717 + -19.172182808503 -105.409631919717 809.001402601134 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.57 1.99 0.40 1.51 1.20 1.46 + 1 C 6 6.57 1.99 0.40 1.51 1.21 1.46 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 3 H 1 0.68 0.48 0.20 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 + 4 H 1 0.71 0.48 0.24 + 5 H 1 0.71 0.48 0.24 6 Cl 17 17.48 2.00 1.96 5.91 1.09 2.95 0.92 2.65 Multipole analysis of the density wrt the origin @@ -17635,19 +17241,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.105493 0.000000 13.299930 - 1 0 1 0 -3.047187 0.000000 20.745020 - 1 0 0 1 -2.643689 0.000000 27.160317 + 1 1 0 0 -1.095324 0.000000 13.295657 + 1 0 1 0 -3.058993 0.000000 20.765229 + 1 0 0 1 -2.636600 0.000000 27.138662 - 2 2 0 0 -19.634543 0.000000 19.713597 - 2 1 1 0 -1.376530 0.000000 -12.806027 - 2 1 0 1 -1.194611 0.000000 21.740893 - 2 0 2 0 -49.409141 0.000000 391.170767 - 2 0 1 1 -9.352283 0.000000 64.838718 - 2 0 0 2 -23.303923 0.000000 58.616338 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.641752 0.000000 19.705692 + 2 1 1 0 -1.377115 0.000000 -12.776942 + 2 1 0 1 -1.193645 0.000000 21.713433 + 2 0 2 0 -49.404339 0.000000 391.019753 + 2 0 1 1 -9.355686 0.000000 64.867236 + 2 0 0 2 -23.300629 0.000000 58.539349 NWChem Gradients Module ----------------------- @@ -17664,42 +17267,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.437986 1.180659 -0.562347 0.010075 0.101332 0.033922 - 2 F 0.460985 5.566681 2.069851 -0.000483 0.008781 0.001350 - 3 H 0.155592 2.375921 0.744232 -0.022737 -0.069578 -0.057432 - 4 H 0.531660 1.057982 -2.321736 -0.001236 -0.007961 0.006257 - 5 H -2.380477 0.672007 -0.664649 0.012659 -0.011981 0.009339 - 6 Cl 0.792483 -2.384998 0.832229 0.001721 -0.020594 0.006564 + 1 C -0.437935 1.178542 -0.561698 0.015078 0.093988 0.047527 + 2 F 0.460785 5.566940 2.068768 -0.002999 0.005173 -0.001077 + 3 H 0.155729 2.375332 0.744404 -0.022002 -0.069478 -0.056265 + 4 H 0.531635 1.058541 -2.321088 -0.000564 -0.008782 0.005809 + 5 H -2.380258 0.672100 -0.664019 0.008200 -0.007376 0.001418 + 6 Cl 0.792299 -2.383203 0.831214 0.002286 -0.013524 0.002587 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 8 - neb: final energy -595.63729776304194 + neb: final energy -595.63741382221372 neb: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46411395 1.02900940 -0.64041162 2.000 + 2 0.62162156 5.65545529 2.36904885 1.720 + 3 0.05868474 2.44683410 0.60134851 1.300 + 4 0.49322211 0.95574810 -2.41827402 1.300 + 5 -2.42741054 0.57317642 -0.76588659 1.300 + 6 0.84025261 -2.19197187 0.95175583 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 112 + molecular surface = 105.734 angstrom**2 + molecular volume = 65.127 angstrom**3 + G(cav/disp) = 1.389 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -17708,31 +17337,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.46409454 1.03012269 -0.64073375 2.000 - 2 0.62172568 5.65528128 2.36959378 1.720 - 3 0.05859964 2.44727015 0.60127526 1.300 - 4 0.49320166 0.95546498 -2.41863341 1.300 - 5 -2.42748216 0.57304739 -0.76617835 1.300 - 6 0.84030624 -2.19293506 0.95225742 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 29, 503 ) 503 - 3 ( 0, 0 ) 0 - 4 ( 13, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 450 ) 450 - number of -cosmo- surface points = 105 - molecular surface = 92.363 angstrom**2 - molecular volume = 56.989 angstrom**3 - G(cav/disp) = 1.322 kcal/mol ...... end of -cosmo- initialization ...... @@ -17768,7 +17372,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 38.8s + Forming initial guess at 46.3s Loading old vectors from job with title : @@ -17776,7 +17380,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 38.8s + Starting SCF solution at 46.4s @@ -17789,279 +17393,268 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.812D+04 #integrals = 1.720D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6470934435 1.14D-02 4.77D-03 38.2 - 2 -595.6471036161 2.12D-04 1.76D-04 38.3 - 3 -595.6471043798 3.73D-05 3.28D-05 38.4 - 4 -595.6471043814 2.09D-06 1.62D-06 38.4 - 5 -595.6471044223 7.77D-07 2.50D-07 38.5 + 1 -595.6488810347 1.14D-02 4.71D-03 46.4 + 2 -595.6488911191 2.10D-04 1.71D-04 46.5 + 3 -595.6488911325 4.27D-05 3.81D-05 46.7 + 4 -595.6488911339 9.32D-06 8.36D-06 46.9 + 5 -595.6488911386 2.05D-06 1.84D-06 47.1 + 6 -595.6488911358 4.52D-07 3.97D-07 47.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6471044223 - (electrostatic) solvation energy = 595.6471044223 (******** kcal/mol) + sol phase energy = -595.6488911358 + (electrostatic) solvation energy = 595.6488911358 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.647104422322 - One-electron energy = -1002.631696639378 - Two-electron energy = 319.165051632115 - Nuclear repulsion energy = 81.415885014498 - COSMO energy = 6.403655570443 + Total SCF energy = -595.648891135800 + One-electron energy = -1002.762821151957 + Two-electron energy = 319.183106277210 + Nuclear repulsion energy = 81.434399310042 + COSMO energy = 6.496424428906 - Time for solution = 0.4s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -104.0726 - 2 -25.8032 - 3 -11.2265 - 4 -10.4645 - 5 -7.9282 - 6 -7.9252 - 7 -7.9252 - 8 -1.2295 - 9 -1.0763 - 10 -0.9226 - 11 -0.6214 - 12 -0.6099 - 13 -0.4743 - 14 -0.4330 - 15 -0.4314 - 16 -0.3404 - 17 -0.3402 - 18 -0.3262 - 19 0.1473 - 20 0.3060 - 21 0.3430 - 22 0.4642 - 23 0.7288 - 24 0.8075 - 25 0.8106 - 26 0.8677 - 27 0.9429 - 28 0.9493 + 1 -104.0742 + 2 -25.8085 + 3 -11.2284 + 4 -10.4661 + 5 -7.9297 + 6 -7.9267 + 7 -7.9267 + 8 -1.2346 + 9 -1.0781 + 10 -0.9244 + 11 -0.6240 + 12 -0.6116 + 13 -0.4760 + 14 -0.4345 + 15 -0.4328 + 16 -0.3455 + 17 -0.3453 + 18 -0.3313 + 19 0.1460 + 20 0.3049 + 21 0.3417 + 22 0.4585 + 23 0.7277 + 24 0.8059 + 25 0.8093 + 26 0.8663 + 27 0.9411 + 28 0.9475 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.229487D+00 + Vector 8 Occ=2.000000D+00 E=-1.234629D+00 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.829443 2 F s 10 -0.253358 2 F s - 11 0.229432 2 F s + 15 0.829337 2 F s 10 -0.253352 2 F s + 11 0.229475 2 F s - Vector 9 Occ=2.000000D+00 E=-1.076324D+00 + Vector 9 Occ=2.000000D+00 E=-1.078098D+00 MO Center= 2.4D-01, -6.7D-01, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.497764 6 Cl s 34 0.407939 6 Cl s - 26 -0.397138 6 Cl s 6 0.331404 1 C s + 30 0.497287 6 Cl s 34 0.407044 6 Cl s + 26 -0.396673 6 Cl s 6 0.332245 1 C s - Vector 10 Occ=2.000000D+00 E=-9.226482D-01 - MO Center= -8.8D-02, 1.4D-01, -1.5D-01, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.244064D-01 + MO Center= -8.6D-02, 1.3D-01, -1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574762 1 C s 34 -0.341370 6 Cl s - 30 -0.301003 6 Cl s 26 0.249736 6 Cl s - 2 0.186749 1 C s 1 -0.184182 1 C s + 6 0.573559 1 C s 34 -0.342201 6 Cl s + 30 -0.301949 6 Cl s 26 0.250464 6 Cl s + 2 0.186552 1 C s 1 -0.183934 1 C s - Vector 11 Occ=2.000000D+00 E=-6.214244D-01 + Vector 11 Occ=2.000000D+00 E=-6.239939D-01 MO Center= -1.9D-01, 6.7D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.292438 1 C pz 19 0.246588 3 H s - 9 0.244173 1 C pz 4 0.233270 1 C py - 8 0.196283 1 C py + 5 0.290405 1 C pz 19 0.246767 3 H s + 9 0.240861 1 C pz 4 0.233080 1 C py + 8 0.194701 1 C py 3 0.151876 1 C px - Vector 12 Occ=2.000000D+00 E=-6.098925D-01 - MO Center= -3.1D-01, 4.0D-01, -5.1D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.115884D-01 + MO Center= -3.0D-01, 4.0D-01, -5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.332833 1 C px 7 0.265125 1 C px - 21 0.223517 4 H s 23 -0.215221 5 H s - 5 -0.200641 1 C pz 9 -0.160773 1 C pz - 22 0.160529 4 H s 24 -0.155910 5 H s + 3 0.331798 1 C px 7 0.264650 1 C px + 21 0.224349 4 H s 23 -0.214105 5 H s + 5 -0.203038 1 C pz 9 -0.163692 1 C pz + 22 0.159758 4 H s 24 -0.154585 5 H s - Vector 13 Occ=2.000000D+00 E=-4.743210D-01 + Vector 13 Occ=2.000000D+00 E=-4.759554D-01 MO Center= 2.6D-01, -7.0D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.430351 6 Cl py 36 0.348344 6 Cl py - 28 -0.203208 6 Cl py 8 -0.196174 1 C py - 33 -0.185499 6 Cl pz 4 -0.180118 1 C py - 31 -0.157181 6 Cl px + 32 0.430884 6 Cl py 36 0.348173 6 Cl py + 28 -0.203445 6 Cl py 8 -0.195982 1 C py + 33 -0.183615 6 Cl pz 4 -0.180260 1 C py + 31 -0.156871 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.329781D-01 + Vector 14 Occ=2.000000D+00 E=-4.344987D-01 MO Center= 4.2D-01, -1.0D+00, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.444128 6 Cl pz 37 0.409071 6 Cl pz - 32 0.289411 6 Cl py 36 0.266490 6 Cl py - 31 0.247365 6 Cl px 35 0.228165 6 Cl px - 29 -0.206218 6 Cl pz + 33 0.455345 6 Cl pz 37 0.418992 6 Cl pz + 32 0.286001 6 Cl py 36 0.263651 6 Cl py + 31 0.230553 6 Cl px 29 -0.211406 6 Cl pz + 35 0.212190 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.313733D-01 + Vector 15 Occ=2.000000D+00 E=-4.327665D-01 MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.495035 6 Cl px 35 0.456908 6 Cl px - 33 -0.307577 6 Cl pz 37 -0.283533 6 Cl pz - 27 -0.229726 6 Cl px + 31 0.503404 6 Cl px 35 0.464430 6 Cl px + 33 -0.292052 6 Cl pz 37 -0.268998 6 Cl pz + 27 -0.233582 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.404256D-01 + Vector 16 Occ=2.000000D+00 E=-3.455381D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.638781 2 F px 12 0.505880 2 F px + 16 0.523275 2 F px 12 0.414612 2 F px + 18 -0.362257 2 F pz 14 -0.286974 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.402427D-01 + Vector 17 Occ=2.000000D+00 E=-3.452981D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.566191 2 F pz 14 0.448154 2 F pz - 17 -0.308985 2 F py 13 -0.245463 2 F py + 18 0.437471 2 F pz 16 0.364001 2 F px + 14 0.346222 2 F pz 17 -0.303340 2 F py + 12 0.288315 2 F px 13 -0.241168 2 F py - Vector 18 Occ=2.000000D+00 E=-3.262318D-01 - MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 9.8D-01 + Vector 18 Occ=2.000000D+00 E=-3.312505D-01 + MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.521874 2 F py 13 0.422306 2 F py - 20 -0.350207 3 H s 6 0.303492 1 C s - 18 0.285749 2 F pz 14 0.231788 2 F pz - 9 0.160757 1 C pz 8 0.154757 1 C py + 17 0.519738 2 F py 13 0.420531 2 F py + 20 -0.351265 3 H s 6 0.304495 1 C s + 18 0.285681 2 F pz 14 0.231728 2 F pz + 9 0.161639 1 C pz 8 0.156441 1 C py - Vector 19 Occ=0.000000D+00 E= 1.473126D-01 - MO Center= -1.5D-02, -3.0D-02, -5.9D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.460287D-01 + MO Center= -1.4D-02, -3.3D-02, -5.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.756470 1 C py 6 -0.631868 1 C s - 36 0.607293 6 Cl py 34 0.400729 6 Cl s - 9 -0.346034 1 C pz 4 0.308971 1 C py - 37 -0.296755 6 Cl pz 7 -0.293430 1 C px - 32 0.263744 6 Cl py 35 -0.243081 6 Cl px + 8 0.755819 1 C py 6 -0.633878 1 C s + 36 0.608173 6 Cl py 34 0.401914 6 Cl s + 9 -0.347350 1 C pz 4 0.308813 1 C py + 37 -0.297274 6 Cl pz 7 -0.292865 1 C px + 32 0.264466 6 Cl py 35 -0.243641 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.060011D-01 + Vector 20 Occ=0.000000D+00 E= 3.048788D-01 MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.024951 1 C s 24 -1.387640 5 H s - 22 -1.356476 4 H s 9 -0.654171 1 C pz - 7 -0.372483 1 C px 20 -0.204368 3 H s - 30 0.169719 6 Cl s + 6 2.031855 1 C s 24 -1.387524 5 H s + 22 -1.351713 4 H s 9 -0.647179 1 C pz + 7 -0.371504 1 C px 20 -0.219177 3 H s + 30 0.170317 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.429585D-01 + Vector 21 Occ=0.000000D+00 E= 3.416616D-01 MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.540711 4 H s 24 -1.512660 5 H s - 7 -1.256637 1 C px 9 0.722323 1 C pz - 3 -0.246996 1 C px 8 -0.162892 1 C py + 22 1.543300 4 H s 24 -1.510528 5 H s + 7 -1.256553 1 C px 9 0.724694 1 C pz + 3 -0.246321 1 C px 8 -0.161250 1 C py - Vector 22 Occ=0.000000D+00 E= 4.642137D-01 - MO Center= 4.2D-02, 1.3D+00, 3.4D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.584542D-01 + MO Center= 4.0D-02, 1.3D+00, 3.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.260038 3 H s 6 -1.059484 1 C s - 9 -1.001357 1 C pz 8 -0.948682 1 C py - 7 -0.449257 1 C px 24 -0.376700 5 H s - 22 -0.366786 4 H s 17 0.242235 2 F py - 15 -0.225145 2 F s 5 -0.174791 1 C pz + 20 2.259823 3 H s 6 -1.048183 1 C s + 9 -1.002818 1 C pz 8 -0.950250 1 C py + 7 -0.451154 1 C px 24 -0.387049 5 H s + 22 -0.372114 4 H s 17 0.242529 2 F py + 15 -0.225025 2 F s 5 -0.175709 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.287943D-01 - MO Center= 5.7D-01, -1.5D+00, 6.5D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.276757D-01 + MO Center= 5.6D-01, -1.4D+00, 6.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.691284 6 Cl s 34 -1.677128 6 Cl s - 32 -0.428732 6 Cl py 26 -0.382393 6 Cl s - 36 0.291467 6 Cl py 33 0.219195 6 Cl pz - 8 -0.207638 1 C py 6 -0.181390 1 C s - 31 0.178857 6 Cl px + 30 1.693165 6 Cl s 34 -1.680141 6 Cl s + 32 -0.425915 6 Cl py 26 -0.382661 6 Cl s + 36 0.287867 6 Cl py 33 0.221465 6 Cl pz + 8 -0.208580 1 C py 6 -0.179209 1 C s + 31 0.176426 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.074933D-01 - MO Center= 3.5D-01, -9.0D-01, 3.9D-01, r^2= 2.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.059042D-01 + MO Center= 3.4D-01, -8.9D-01, 3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.858548 6 Cl pz 37 -0.760688 6 Cl pz - 32 0.656300 6 Cl py 36 -0.630686 6 Cl py - 31 0.363441 6 Cl px 35 -0.315314 6 Cl px - 8 -0.311507 1 C py 9 -0.298122 1 C pz - 19 0.264986 3 H s 29 -0.248637 6 Cl pz + 33 0.878363 6 Cl pz 37 -0.777809 6 Cl pz + 32 0.652864 6 Cl py 36 -0.628464 6 Cl py + 31 0.316067 6 Cl px 8 -0.312478 1 C py + 9 -0.305823 1 C pz 35 -0.271267 6 Cl px + 19 0.266666 3 H s 29 -0.254388 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.106370D-01 + Vector 25 Occ=0.000000D+00 E= 8.092946D-01 MO Center= 3.6D-01, -9.3D-01, 4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.008186 6 Cl px 35 -0.922879 6 Cl px - 33 -0.537022 6 Cl pz 37 0.493147 6 Cl pz - 7 -0.317174 1 C px 27 -0.291248 6 Cl px - 23 -0.210604 5 H s 21 0.206466 4 H s - 3 0.187471 1 C px 9 0.171055 1 C pz + 31 1.024528 6 Cl px 35 -0.937465 6 Cl px + 33 -0.496011 6 Cl pz 37 0.455955 6 Cl pz + 7 -0.324344 1 C px 27 -0.295965 6 Cl px + 23 -0.215517 5 H s 21 0.201261 4 H s + 3 0.191381 1 C px 32 0.172101 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.677161D-01 + Vector 26 Occ=0.000000D+00 E= 8.662665D-01 MO Center= 1.9D-01, -5.9D-01, 1.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.236537 6 Cl s 36 1.177942 6 Cl py - 8 0.939749 1 C py 30 -0.827081 6 Cl s - 32 -0.777495 6 Cl py 37 -0.739476 6 Cl pz - 35 -0.567679 6 Cl px 33 0.522745 6 Cl pz - 31 0.394944 6 Cl px 4 -0.342912 1 C py + 34 1.234919 6 Cl s 36 1.177309 6 Cl py + 8 0.938315 1 C py 30 -0.824428 6 Cl s + 32 -0.776226 6 Cl py 37 -0.744546 6 Cl pz + 35 -0.566798 6 Cl px 33 0.527892 6 Cl pz + 31 0.393519 6 Cl px 4 -0.342219 1 C py - Vector 27 Occ=0.000000D+00 E= 9.428834D-01 - MO Center= -8.9D-02, 3.6D-01, -8.0D-02, r^2= 2.7D+00 + Vector 27 Occ=0.000000D+00 E= 9.410800D-01 + MO Center= -8.2D-02, 3.6D-01, -8.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.244522 1 C px 9 -0.733151 1 C pz - 3 -0.642897 1 C px 35 -0.569343 6 Cl px - 21 -0.463952 4 H s 23 0.456899 5 H s - 31 0.384678 6 Cl px 5 0.376322 1 C pz - 37 0.333057 6 Cl pz 33 -0.226881 6 Cl pz + 7 1.256922 1 C px 9 -0.708489 1 C pz + 3 -0.648299 1 C px 35 -0.574109 6 Cl px + 23 0.461626 5 H s 21 -0.457782 4 H s + 31 0.387793 6 Cl px 5 0.366158 1 C pz + 37 0.325434 6 Cl pz 33 -0.222033 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.493150D-01 - MO Center= -1.5D-01, 1.3D-01, -2.9D-01, r^2= 2.7D+00 + Vector 28 Occ=0.000000D+00 E= 9.474764D-01 + MO Center= -1.6D-01, 1.3D-01, -2.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.214031 1 C pz 8 0.786553 1 C py - 7 0.625335 1 C px 5 -0.590056 1 C pz - 36 -0.495045 6 Cl py 19 -0.480707 3 H s - 37 -0.453937 6 Cl pz 4 -0.367976 1 C py - 32 0.338425 6 Cl py 3 -0.305664 1 C px + 9 1.227883 1 C pz 8 0.783877 1 C py + 7 0.599875 1 C px 5 -0.595627 1 C pz + 36 -0.496982 6 Cl py 19 -0.483177 3 H s + 37 -0.461009 6 Cl pz 4 -0.366474 1 C py + 32 0.339824 6 Cl py 33 0.308157 6 Cl pz center of mass -------------- - x = 0.48900549 y = 0.68306637 z = 0.98600616 + x = 0.48894885 y = 0.68340850 z = 0.98566847 moments of inertia (a.u.) ------------------ - 846.695628324600 27.203268581263 -26.982137294374 - 27.203268581263 107.399968114073 -125.894230642257 - -26.982137294374 -125.894230642257 787.916069816800 + 846.480524324968 27.182827448734 -26.967505791029 + 27.182827448734 107.354488630099 -125.918862205387 + -26.967505791029 -125.918862205387 787.742658844585 Mulliken analysis of the total density -------------------------------------- @@ -18069,11 +17662,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 C 6 6.65 1.99 0.38 1.52 1.22 1.54 - 2 F 9 9.86 1.98 0.42 2.47 1.58 3.40 - 3 H 1 0.70 0.46 0.23 - 4 H 1 0.72 0.47 0.24 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.71 0.46 0.24 + 4 H 1 0.71 0.47 0.24 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.37 2.00 1.96 5.91 1.10 2.96 0.90 2.53 + 6 Cl 17 17.36 2.00 1.96 5.91 1.10 2.96 0.90 2.53 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -18082,19 +17675,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.181451 0.000000 15.220489 - 1 0 1 0 -3.599411 0.000000 23.774154 - 1 0 0 1 -2.904334 0.000000 31.086781 + 1 1 0 0 -1.180331 0.000000 15.218701 + 1 0 1 0 -3.612326 0.000000 23.785391 + 1 0 0 1 -2.906626 0.000000 31.076007 - 2 2 0 0 -19.767888 0.000000 22.914487 - 2 1 1 0 -2.365972 0.000000 -3.327089 - 2 1 0 1 -1.654107 0.000000 29.348740 - 2 0 2 0 -49.888999 0.000000 383.189592 - 2 0 1 1 -11.181287 0.000000 79.867717 - 2 0 0 2 -24.502712 0.000000 75.211861 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.756779 0.000000 22.911580 + 2 1 1 0 -2.373311 0.000000 -3.312607 + 2 1 0 1 -1.649137 0.000000 29.334036 + 2 0 2 0 -49.868451 0.000000 383.120307 + 2 0 1 1 -11.183714 0.000000 79.883888 + 2 0 0 2 -24.485636 0.000000 75.167811 NWChem Gradients Module ----------------------- @@ -18111,43 +17701,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.464095 1.030123 -0.640734 0.001172 0.045449 0.013126 - 2 F 0.621726 5.655281 2.369594 0.001596 0.011051 0.004595 - 3 H 0.058600 2.447270 0.601275 -0.008690 -0.038940 -0.024875 - 4 H 0.493202 0.955465 -2.418633 -0.000250 -0.004101 0.003230 - 5 H -2.427482 0.573047 -0.766178 0.003951 -0.004330 0.001061 - 6 Cl 0.840306 -2.192935 0.952257 0.002220 -0.009129 0.002863 + 1 C -0.464114 1.029009 -0.640412 0.002770 0.046277 0.015412 + 2 F 0.621622 5.655455 2.369049 0.000002 0.008562 0.002605 + 3 H 0.058685 2.446834 0.601349 -0.008267 -0.037660 -0.023786 + 4 H 0.493222 0.955748 -2.418274 -0.000258 -0.004141 0.002926 + 5 H -2.427411 0.573176 -0.765887 0.004003 -0.004169 0.001027 + 6 Cl 0.840253 -2.191972 0.951756 0.001750 -0.008868 0.001818 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.64710442232160 - neb: sum0a,sum0b,sum0,sum0_old= 0.26556111343155442 0.18730044398368573 0.18730044398368573 0.26556111343155442 1 T 0.10000000000000002 - neb: imax,Gmax= 99 0.12081431215597216 + neb: final energy -595.64889113579989 + neb: sum0a,sum0b,sum0,sum0_old= 0.26686546982019016 0.18686625187579445 0.18686625187579445 0.26686546982019016 1 T 0.10000000000000002 + neb: imax,Gmax= 99 0.12110648371322325 neb: Path Energy # 1 neb: ---------------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.74615096021409 - neb: 3 -595.70353819451964 - neb: 4 -595.65516561383595 - neb: 5 -595.62194145558499 - neb: 6 -595.61312088004331 - neb: 7 -595.62142975352333 - neb: 8 -595.63729776304194 - neb: 9 -595.64710442232160 - neb: 10 -595.64682363509269 + neb: 1 -595.76451116536055 + neb: 2 -595.74679592691791 + neb: 3 -595.70424795912288 + neb: 4 -595.65594969697611 + neb: 5 -595.62243569773898 + neb: 6 -595.61342556091427 + neb: 7 -595.62251907447364 + neb: 8 -595.63741382221372 + neb: 9 -595.64889113579989 + neb: 10 -595.64853155068727 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76264714259776 +energy= -595.764511 C -0.129967 1.217025 0.011417 F -0.349175 2.621331 -0.010145 H 0.429645 0.964579 0.895286 @@ -18155,71 +17770,71 @@ H 0.422060 0.933614 -0.867230 H -1.081276 0.715716 0.024032 Cl 0.244232 -1.971061 -0.001723 6 - energy= -595.74615096021409 -C -0.146053 1.137016 -0.034246 -F -0.263481 2.664847 0.148771 -H 0.381219 1.003377 0.824976 -H 0.401546 0.879962 -0.920123 -H -1.107706 0.663925 -0.030739 -Cl 0.269992 -1.867924 0.062998 +energy= -595.746796 +C -0.146099 1.137059 -0.034267 +F -0.263434 2.664893 0.148795 +H 0.381189 1.003314 0.824955 +H 0.401542 0.879964 -0.920123 +H -1.107679 0.663946 -0.030721 +Cl 0.270000 -1.867972 0.062998 6 - energy= -595.70353819451964 -C -0.162217 1.054403 -0.080710 -F -0.178290 2.710191 0.307233 -H 0.333151 1.043037 0.755551 -H 0.381196 0.826499 -0.972629 -H -1.133896 0.612346 -0.085126 -Cl 0.295574 -1.765273 0.127318 +energy= -595.704248 +C -0.162291 1.054459 -0.080714 +F -0.178219 2.710220 0.307257 +H 0.333119 1.043018 0.755523 +H 0.381178 0.826494 -0.972639 +H -1.133858 0.612364 -0.085112 +Cl 0.295589 -1.765352 0.127323 6 - energy= -595.65516561383595 -C -0.177541 0.966984 -0.126839 -F -0.093975 2.757882 0.464748 -H 0.284773 1.085974 0.686321 -H 0.361323 0.773497 -1.024184 -H -1.159539 0.561238 -0.138531 -Cl 0.320478 -1.664372 0.190122 +energy= -595.655950 +C -0.177615 0.967069 -0.126902 +F -0.093928 2.757927 0.464777 +H 0.284750 1.085931 0.686291 +H 0.361308 0.773500 -1.024198 +H -1.159501 0.561236 -0.138470 +Cl 0.320504 -1.664458 0.190140 6 - energy= -595.62194145558499 -C -0.191955 0.877542 -0.171782 -F -0.009984 2.806094 0.621772 -H 0.235676 1.130626 0.616232 -H 0.341622 0.720729 -1.075261 -H -1.184872 0.510381 -0.191508 -Cl 0.345032 -1.564168 0.252184 +energy= -595.622436 +C -0.191976 0.877710 -0.171950 +F -0.009983 2.806153 0.621861 +H 0.235649 1.130550 0.616196 +H 0.341613 0.720737 -1.075283 +H -1.184839 0.510350 -0.191377 +Cl 0.345054 -1.564295 0.252190 6 - energy= -595.61312088004331 -C -0.205614 0.790237 -0.215068 -F 0.074309 2.853216 0.779109 -H 0.185369 1.174757 0.543961 -H 0.321726 0.667583 -1.126232 -H -1.209866 0.459215 -0.244601 -Cl 0.369594 -1.463805 0.314469 +energy= -595.613426 +C -0.205568 0.790094 -0.215079 +F 0.074234 2.853303 0.779046 +H 0.185385 1.174616 0.543961 +H 0.321727 0.667646 -1.126185 +H -1.209846 0.459196 -0.244420 +Cl 0.369588 -1.463651 0.314314 6 - energy= -595.62142975352333 -C -0.218724 0.706456 -0.256763 -F 0.159027 2.899454 0.937064 -H 0.134017 1.217103 0.469424 -H 0.301582 0.613848 -1.177363 -H -1.234737 0.407536 -0.298014 -Cl 0.394352 -1.363194 0.377290 +energy= -595.622519 +C -0.218733 0.705685 -0.256460 +F 0.158869 2.899506 0.936615 +H 0.134080 1.216839 0.469498 +H 0.301618 0.614026 -1.177133 +H -1.234681 0.407565 -0.297791 +Cl 0.394365 -1.362417 0.376908 6 - energy= -595.63729776304194 -C -0.231772 0.624777 -0.297581 -F 0.243942 2.945760 1.095318 -H 0.082336 1.257283 0.393831 -H 0.281342 0.559860 -1.228609 -H -1.259694 0.355611 -0.351717 -Cl 0.419364 -1.262086 0.440396 +energy= -595.637414 +C -0.231745 0.623657 -0.297238 +F 0.243837 2.945897 1.094745 +H 0.082408 1.256971 0.393921 +H 0.281329 0.560156 -1.228267 +H -1.259578 0.355660 -0.351383 +Cl 0.419267 -1.261136 0.439859 6 - energy= -595.64710442232160 -C -0.245588 0.545117 -0.339062 -F 0.329003 2.992645 1.253935 -H 0.031010 1.295039 0.318181 -H 0.260991 0.505610 -1.279885 -H -1.284568 0.303243 -0.405444 -Cl 0.444671 -1.160451 0.503913 +energy= -595.648891 +C -0.245598 0.544528 -0.338891 +F 0.328948 2.992737 1.253646 +H 0.031055 1.294808 0.318220 +H 0.261002 0.505760 -1.279695 +H -1.284530 0.303312 -0.405290 +Cl 0.444642 -1.159941 0.503647 6 - energy= -595.64682363509269 +energy= -595.648532 C -0.260082 0.465317 -0.381633 F 0.414123 3.040166 1.412717 H -0.019845 1.332382 0.243257 @@ -18234,6 +17849,7 @@ Cl 0.470054 -1.059075 0.567428 @neb nbeads = 10 @neb nhist = 10 @neb natoms = 6 +@neb system type = 0 @neb stepsize = 0.100E+00 @neb trust = 0.100E+00 @neb kbeads = 0.100E+00 @@ -18241,38 +17857,66 @@ Cl 0.470054 -1.059075 0.567428 @neb Grms tolerance = 0.300E-03 @neb Xmax tolerance = 0.180E-03 @neb Xrms tolerance = 0.120E-03 +@neb First Replica = frozen +@neb Last Replica = frozen @neb @neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime @neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 1 -595.661178 -595.621941 -595.762647 -595.613121 0.12081 0.03226 0.00384 0.00053 39.7 +@neb 1 -595.662036 -595.622436 -595.764511 -595.613426 0.12111 0.03222 0.00385 0.00049 47.7 it,converged= 1 F neb: iteration # 2 neb: using fixed point - neb: ||,= 4.4367563748709975E-002 0.17052205757240410 + neb: ||,= 3.8407270344991716E-002 0.14939469886910905 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.27834613 2.15534822 -0.06701096 2.000 + 2 -0.49639258 5.03067966 0.28231574 1.720 + 3 0.72226151 1.89242808 1.56145538 1.300 + 4 0.75817247 1.66277645 -1.74070578 1.300 + 5 -2.09464506 1.25449055 -0.05966750 1.300 + 6 0.51120631 -3.52747153 0.12119408 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 107.280 angstrom**2 + molecular volume = 66.191 angstrom**3 + G(cav/disp) = 1.396 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -18281,31 +17925,6 @@ Cl 0.470054 -1.059075 0.567428 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.27836635 2.15554721 -0.06713590 2.000 - 2 -0.49648186 5.03019687 0.28229755 1.720 - 3 0.72251645 1.89251449 1.56171933 1.300 - 4 0.75815294 1.66275089 -1.74081318 1.300 - 5 -2.09480131 1.25438281 -0.05981182 1.300 - 6 0.51123664 -3.52714084 0.12132498 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 179 ) 179 - 2 ( 25, 374 ) 374 - 3 ( 9, 130 ) 130 - 4 ( 10, 140 ) 140 - 5 ( 14, 133 ) 133 - 6 ( 28, 509 ) 509 - number of -cosmo- surface points = 104 - molecular surface = 91.157 angstrom**2 - molecular volume = 56.323 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -18341,7 +17960,7 @@ Cl 0.470054 -1.059075 0.567428 - Forming initial guess at 39.8s + Forming initial guess at 48.0s Loading old vectors from job with title : @@ -18349,7 +17968,7 @@ Cl 0.470054 -1.059075 0.567428 F-CH3-Cl- NEB calculations - Starting SCF solution at 39.8s + Starting SCF solution at 48.0s @@ -18362,283 +17981,269 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.816D+04 #integrals = 1.667D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7470557955 1.85D-02 4.88D-03 39.2 - 2 -595.7470815632 4.06D-04 1.49D-04 39.2 - 3 -595.7470821658 2.89D-05 1.49D-05 39.3 - 4 -595.7470820401 2.60D-06 1.05D-06 39.4 - 5 -595.7470821138 7.13D-07 2.63D-07 39.4 + 1 -595.7476567824 1.75D-02 4.63D-03 48.0 + 2 -595.7476782838 3.98D-04 1.55D-04 48.2 + 3 -595.7476783103 3.43D-05 1.80D-05 48.4 + 4 -595.7476783088 3.86D-06 2.10D-06 48.6 + 5 -595.7476783071 4.38D-07 2.48D-07 48.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7470821138 - (electrostatic) solvation energy = 595.7470821138 (******** kcal/mol) + sol phase energy = -595.7476783071 + (electrostatic) solvation energy = 595.7476783071 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.747082113770 - One-electron energy = -999.863278594186 - Two-electron energy = 317.471646213553 - Nuclear repulsion energy = 80.144287463093 - COSMO energy = 6.500262803770 + Total SCF energy = -595.747678307133 + One-electron energy = -999.948686527771 + Two-electron energy = 317.466869465997 + Nuclear repulsion energy = 80.138469994030 + COSMO energy = 6.595668760611 - Time for solution = 0.4s + Time for solution = 0.7s Final eigenvalues ----------------- 1 - 1 -103.9736 - 2 -26.0842 - 3 -11.2223 - 4 -10.3626 - 5 -7.8254 - 6 -7.8254 - 7 -7.8254 - 8 -1.4896 - 9 -0.9515 - 10 -0.9307 - 11 -0.6476 - 12 -0.6307 - 13 -0.5769 - 14 -0.5138 - 15 -0.5129 - 16 -0.3637 - 17 -0.3635 - 18 -0.3603 - 19 0.2863 - 20 0.3183 - 21 0.3642 - 22 0.3772 - 23 0.7366 - 24 0.8633 - 25 0.8680 - 26 0.8723 - 27 0.9390 - 28 0.9529 + 1 -103.9774 + 2 -26.0854 + 3 -11.2241 + 4 -10.3664 + 5 -7.8292 + 6 -7.8292 + 7 -7.8292 + 8 -1.4905 + 9 -0.9546 + 10 -0.9335 + 11 -0.6493 + 12 -0.6319 + 13 -0.5780 + 14 -0.5151 + 15 -0.5145 + 16 -0.3675 + 17 -0.3673 + 18 -0.3642 + 19 0.2844 + 20 0.3167 + 21 0.3627 + 22 0.3757 + 23 0.7332 + 24 0.8599 + 25 0.8645 + 26 0.8687 + 27 0.9370 + 28 0.9514 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.489583D+00 + Vector 8 Occ=2.000000D+00 E=-1.490490D+00 MO Center= -2.5D-01, 2.6D+00, 1.4D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.781729 2 F s 10 -0.246628 2 F s - 11 0.235452 2 F s + 15 0.781662 2 F s 10 -0.246624 2 F s + 11 0.235498 2 F s - Vector 9 Occ=2.000000D+00 E=-9.514567D-01 - MO Center= 9.1D-02, -5.1D-01, 3.6D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-9.546370D-01 + MO Center= 1.1D-01, -6.3D-01, 3.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.409594 6 Cl s 34 0.409974 6 Cl s - 6 0.383035 1 C s 26 -0.341925 6 Cl s - 15 -0.160883 2 F s + 30 0.424936 6 Cl s 34 0.426187 6 Cl s + 6 0.363864 1 C s 26 -0.354951 6 Cl s + 15 -0.152508 2 F s - Vector 10 Occ=2.000000D+00 E=-9.306939D-01 - MO Center= 5.4D-02, -2.0D-01, 3.5D-02, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.334539D-01 + MO Center= 3.8D-02, -7.6D-02, 3.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.441695 1 C s 34 -0.389367 6 Cl s - 30 -0.373526 6 Cl s 26 0.315466 6 Cl s - 15 -0.186998 2 F s 2 0.161524 1 C s - 1 -0.152378 1 C s + 6 0.457770 1 C s 34 -0.371582 6 Cl s + 30 -0.355962 6 Cl s 26 0.300739 6 Cl s + 15 -0.193280 2 F s 2 0.167386 1 C s + 1 -0.157957 1 C s - Vector 11 Occ=2.000000D+00 E=-6.476299D-01 - MO Center= -1.6D-01, 1.7D+00, 7.4D-02, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.493441D-01 + MO Center= -1.6D-01, 1.7D+00, 7.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.272961 2 F pz 5 0.268456 1 C pz - 14 0.252363 2 F pz 9 0.223180 1 C pz - 19 0.180862 3 H s 16 0.179796 2 F px - 12 0.165517 2 F px 3 0.151245 1 C px + 18 0.270305 2 F pz 5 0.268569 1 C pz + 14 0.250045 2 F pz 9 0.222588 1 C pz + 19 0.181985 3 H s 16 0.179954 2 F px + 12 0.165760 2 F px 3 0.152979 1 C px - Vector 12 Occ=2.000000D+00 E=-6.307201D-01 - MO Center= -2.4D-01, 1.7D+00, -4.4D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-6.319482D-01 + MO Center= -2.4D-01, 1.7D+00, -4.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.317630 2 F px 12 0.292781 2 F px - 3 0.250635 1 C px 7 0.242399 1 C px - 18 -0.189196 2 F pz 14 -0.174356 2 F pz - 21 0.153469 4 H s 23 -0.151739 5 H s + 16 0.314957 2 F px 12 0.290584 2 F px + 3 0.250903 1 C px 7 0.241769 1 C px + 18 -0.189801 2 F pz 14 -0.175090 2 F pz + 21 0.154680 4 H s 23 -0.152171 5 H s + 5 -0.151055 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.768547D-01 + Vector 13 Occ=2.000000D+00 E=-5.780131D-01 MO Center= -2.2D-01, 2.2D+00, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.462587 2 F py 13 0.388276 2 F py - 4 -0.242082 1 C py 18 0.203498 2 F pz - 14 0.175992 2 F pz 8 -0.172498 1 C py + 17 0.462352 2 F py 13 0.388301 2 F py + 4 -0.242259 1 C py 18 0.202565 2 F pz + 14 0.175269 2 F pz 8 -0.173382 1 C py - Vector 14 Occ=2.000000D+00 E=-5.137519D-01 - MO Center= -2.8D-01, 1.9D+00, -3.6D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-5.150983D-01 + MO Center= -3.0D-01, 1.9D+00, -1.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.438325 2 F px 12 0.372845 2 F px - 3 -0.248806 1 C px 24 0.200608 5 H s - 18 -0.197204 2 F pz 23 0.187257 5 H s - 22 -0.181995 4 H s 21 -0.169260 4 H s - 14 -0.167566 2 F pz + 16 0.463642 2 F px 12 0.394691 2 F px + 3 -0.260360 1 C px 24 0.207807 5 H s + 23 0.193073 5 H s 22 -0.165733 4 H s + 21 -0.154331 4 H s - Vector 15 Occ=2.000000D+00 E=-5.128633D-01 - MO Center= -1.2D-01, 2.0D+00, 1.7D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-5.144505D-01 + MO Center= -1.1D-01, 2.0D+00, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.427608 2 F pz 14 0.364652 2 F pz - 5 -0.246855 1 C pz 16 0.214732 2 F px - 19 -0.208822 3 H s 12 0.182845 2 F px - 20 -0.170337 3 H s 17 -0.154680 2 F py + 18 0.450900 2 F pz 14 0.384640 2 F pz + 5 -0.257960 1 C pz 19 -0.203558 3 H s + 20 -0.166430 3 H s 17 -0.159235 2 F py + 16 0.157062 2 F px - Vector 16 Occ=2.000000D+00 E=-3.636895D-01 + Vector 16 Occ=2.000000D+00 E=-3.674828D-01 MO Center= 2.7D-01, -1.9D+00, 6.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.581023 6 Cl pz 33 0.550503 6 Cl pz - 29 -0.263453 6 Cl pz + 37 0.562251 6 Cl pz 33 0.532973 6 Cl pz + 29 -0.255038 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.634744D-01 + Vector 17 Occ=2.000000D+00 E=-3.673193D-01 MO Center= 2.7D-01, -1.9D+00, 6.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.578438 6 Cl px 31 0.548511 6 Cl px - 27 -0.262451 6 Cl px + 35 0.561785 6 Cl px 31 0.532809 6 Cl px + 27 -0.254929 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.602838D-01 + Vector 18 Occ=2.000000D+00 E=-3.641849D-01 MO Center= 2.6D-01, -1.8D+00, 6.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575190 6 Cl py 32 0.551178 6 Cl py - 28 -0.263091 6 Cl py + 36 0.577044 6 Cl py 32 0.552962 6 Cl py + 28 -0.263943 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.863134D-01 - MO Center= -1.2D-01, 1.3D+00, 6.1D-02, r^2= 2.0D+00 + Vector 19 Occ=0.000000D+00 E= 2.843979D-01 + MO Center= -1.2D-01, 1.3D+00, 6.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.928474 1 C py 20 0.847486 3 H s - 6 -0.712575 1 C s 15 -0.462600 2 F s - 17 0.414831 2 F py 4 0.344797 1 C py - 24 0.344322 5 H s 22 0.327497 4 H s - 7 -0.274894 1 C px 9 -0.253272 1 C pz + 8 0.928293 1 C py 20 0.842073 3 H s + 6 -0.700899 1 C s 15 -0.463585 2 F s + 17 0.416687 2 F py 4 0.344807 1 C py + 24 0.341188 5 H s 22 0.318727 4 H s + 7 -0.272429 1 C px 9 -0.254864 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.183453D-01 + Vector 20 Occ=0.000000D+00 E= 3.166710D-01 MO Center= -2.6D-01, 8.0D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.159392 1 C s 22 -1.241850 4 H s - 24 -1.196502 5 H s 20 -0.551626 3 H s - 9 -0.323560 1 C pz 17 0.237661 2 F py - 15 -0.192145 2 F s 30 0.182589 6 Cl s - 1 -0.173744 1 C s 8 -0.158848 1 C py + 6 2.164488 1 C s 22 -1.230412 4 H s + 24 -1.206878 5 H s 20 -0.562357 3 H s + 9 -0.313028 1 C pz 17 0.236076 2 F py + 15 -0.190122 2 F s 30 0.184811 6 Cl s + 1 -0.173873 1 C s 8 -0.163695 1 C py - Vector 21 Occ=0.000000D+00 E= 3.642151D-01 + Vector 21 Occ=0.000000D+00 E= 3.626615D-01 MO Center= -3.6D-01, 7.7D-01, -4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.527694 5 H s 22 1.487374 4 H s - 7 -1.205893 1 C px 9 0.696073 1 C pz - 3 -0.273014 1 C px 8 -0.169428 1 C py - 5 0.157761 1 C pz + 24 -1.523989 5 H s 22 1.490721 4 H s + 7 -1.210509 1 C px 9 0.687036 1 C pz + 3 -0.274114 1 C px 8 -0.169976 1 C py + 5 0.156490 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.772372D-01 - MO Center= 2.7D-01, 9.7D-01, 6.3D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.756723D-01 + MO Center= 2.8D-01, 9.7D-01, 6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.032604 3 H s 9 -1.248105 1 C pz - 7 -0.676401 1 C px 22 -0.666953 4 H s - 24 -0.659565 5 H s 6 -0.646518 1 C s - 8 -0.387425 1 C py 5 -0.239945 1 C pz - 15 0.233627 2 F s 17 -0.208373 2 F py + 20 2.031468 3 H s 9 -1.254424 1 C pz + 22 -0.682707 4 H s 7 -0.666924 1 C px + 24 -0.650302 5 H s 6 -0.640357 1 C s + 8 -0.385056 1 C py 5 -0.242149 1 C pz + 15 0.232133 2 F s 17 -0.207295 2 F py - Vector 23 Occ=0.000000D+00 E= 7.365872D-01 - MO Center= 2.5D-01, -1.7D+00, 5.7D-02, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 7.331603D-01 + MO Center= 2.4D-01, -1.7D+00, 5.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.740830 6 Cl s 34 -1.597769 6 Cl s - 26 -0.417509 6 Cl s 6 -0.376966 1 C s - 4 -0.280671 1 C py 8 0.203545 1 C py - 20 0.157740 3 H s + 30 1.740769 6 Cl s 34 -1.597923 6 Cl s + 26 -0.417438 6 Cl s 6 -0.382553 1 C s + 4 -0.282290 1 C py 8 0.203459 1 C py + 20 0.159739 3 H s - Vector 24 Occ=0.000000D+00 E= 8.632723D-01 - MO Center= 1.5D-01, -1.3D+00, 8.8D-03, r^2= 3.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.598571D-01 + MO Center= 1.6D-01, -1.3D+00, 1.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.057700 6 Cl pz 37 -0.973752 6 Cl pz - 9 -0.677848 1 C pz 31 0.343109 6 Cl px - 35 -0.316037 6 Cl px 29 -0.307743 6 Cl pz - 19 0.290614 3 H s 7 -0.260971 1 C px - 20 0.249165 3 H s 5 0.236559 1 C pz + 33 1.061760 6 Cl pz 37 -0.977883 6 Cl pz + 9 -0.667425 1 C pz 31 0.350237 6 Cl px + 35 -0.322676 6 Cl px 29 -0.308889 6 Cl pz + 19 0.285622 3 H s 7 -0.258287 1 C px + 20 0.247526 3 H s 5 0.230231 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.679666D-01 - MO Center= 2.2D-01, -1.5D+00, 6.7D-02, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.645435D-01 + MO Center= 2.3D-01, -1.5D+00, 6.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.044987 6 Cl px 35 -0.966988 6 Cl px - 7 -0.537995 1 C px 33 -0.391920 6 Cl pz - 37 0.362058 6 Cl pz 32 0.309131 6 Cl py - 27 -0.303628 6 Cl px 36 -0.279137 6 Cl py - 23 -0.220740 5 H s 21 0.217629 4 H s + 31 1.063107 6 Cl px 35 -0.983884 6 Cl px + 7 -0.530209 1 C px 33 -0.392897 6 Cl pz + 37 0.363175 6 Cl pz 27 -0.308876 6 Cl px + 32 0.260264 6 Cl py 36 -0.235934 6 Cl py + 23 -0.225464 5 H s 21 0.209194 4 H s - Vector 26 Occ=0.000000D+00 E= 8.723274D-01 + Vector 26 Occ=0.000000D+00 E= 8.687270D-01 MO Center= 1.9D-01, -1.2D+00, 4.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.006424 6 Cl py 36 -0.892026 6 Cl py - 4 -0.470298 1 C py 8 0.410844 1 C py - 31 -0.345144 6 Cl px 35 0.314526 6 Cl px - 6 -0.312173 1 C s 28 -0.295027 6 Cl py - 23 0.191435 5 H s 34 0.178820 6 Cl s + 32 1.023953 6 Cl py 36 -0.908766 6 Cl py + 4 -0.469241 1 C py 8 0.403650 1 C py + 6 -0.317331 1 C s 28 -0.300080 6 Cl py + 31 -0.290281 6 Cl px 35 0.263763 6 Cl px + 34 0.190314 6 Cl s 30 -0.180078 6 Cl s - Vector 27 Occ=0.000000D+00 E= 9.389638D-01 - MO Center= -1.5D-01, 6.0D-01, -1.6D-01, r^2= 3.4D+00 + Vector 27 Occ=0.000000D+00 E= 9.370043D-01 + MO Center= -1.5D-01, 6.2D-01, -1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.158327 1 C pz 7 0.726602 1 C px - 5 -0.589353 1 C pz 19 -0.486720 3 H s - 33 0.465426 6 Cl pz 37 -0.459888 6 Cl pz - 3 -0.384150 1 C px 31 0.274422 6 Cl px - 23 0.272025 5 H s 35 -0.271517 6 Cl px + 9 1.161464 1 C pz 7 0.733761 1 C px + 5 -0.589396 1 C pz 19 -0.489980 3 H s + 33 0.456470 6 Cl pz 37 -0.451674 6 Cl pz + 3 -0.387064 1 C px 23 0.274663 5 H s + 31 0.270909 6 Cl px 35 -0.268441 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.528611D-01 - MO Center= -5.7D-02, 8.3D-01, 8.3D-02, r^2= 3.0D+00 + Vector 28 Occ=0.000000D+00 E= 9.513709D-01 + MO Center= -6.0D-02, 8.5D-01, 8.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.120895 1 C px 9 -0.721223 1 C pz - 3 -0.607993 1 C px 21 -0.473133 4 H s - 23 0.449853 5 H s 5 0.388936 1 C pz - 31 0.369717 6 Cl px 35 -0.371194 6 Cl px - 33 -0.247235 6 Cl pz 37 0.247665 6 Cl pz + 7 1.121969 1 C px 9 -0.727472 1 C pz + 3 -0.607407 1 C px 21 -0.475906 4 H s + 23 0.450664 5 H s 5 0.391604 1 C pz + 35 -0.363462 6 Cl px 31 0.361325 6 Cl px + 33 -0.243886 6 Cl pz 37 0.244735 6 Cl pz center of mass -------------- - x = 0.06501835 y = 0.04260694 z = 0.12406582 + x = 0.06502992 y = 0.04253835 z = 0.12402603 moments of inertia (a.u.) ------------------ - 985.901878702709 117.893779858393 0.892677717079 - 117.893779858393 26.525410111702 -9.898367642101 - 0.892677717079 -9.898367642101 999.353865539140 + 986.064216042803 117.891037566300 0.896052912532 + 117.891037566300 26.519741538511 -9.921206127368 + 0.896052912532 -9.921206127368 999.513854738952 Mulliken analysis of the total density -------------------------------------- @@ -18647,7 +18252,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 C 6 6.25 1.99 0.39 1.53 1.05 1.29 2 F 9 9.46 1.98 0.44 2.44 1.55 3.05 - 3 H 1 0.75 0.52 0.24 + 3 H 1 0.76 0.52 0.24 4 H 1 0.77 0.49 0.29 5 H 1 0.77 0.49 0.29 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 @@ -18659,19 +18264,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.392391 0.000000 1.938356 - 1 0 1 0 2.140268 0.000000 3.053309 - 1 0 0 1 -0.263824 0.000000 3.961481 + 1 1 0 0 -0.391865 0.000000 1.938686 + 1 0 1 0 2.143976 0.000000 3.050885 + 1 0 0 1 -0.265809 0.000000 3.960157 - 2 2 0 0 -20.355780 0.000000 12.611563 - 2 1 1 0 2.810488 0.000000 -56.730956 - 2 1 0 1 0.012121 0.000000 -0.160973 - 2 0 2 0 -42.147173 0.000000 475.016337 - 2 0 1 1 -0.109908 0.000000 4.623019 - 2 0 0 2 -20.013001 0.000000 6.467482 - - - Parallel integral file used 4 records with 0 large values + 2 2 0 0 -20.354707 0.000000 12.609177 + 2 1 1 0 2.798604 0.000000 -56.730056 + 2 1 0 1 0.009109 0.000000 -0.163097 + 2 0 2 0 -42.092924 0.000000 475.094594 + 2 0 1 1 -0.114797 0.000000 4.633606 + 2 0 0 2 -20.011796 0.000000 6.465718 NWChem Gradients Module ----------------------- @@ -18688,42 +18290,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.278366 2.155547 -0.067136 0.013082 -0.059195 0.008644 - 2 F -0.496482 5.030197 0.282298 0.008865 0.042992 0.025409 - 3 H 0.722516 1.892514 1.561719 -0.024235 0.029335 -0.033556 - 4 H 0.758153 1.662751 -1.740813 -0.000536 -0.009833 0.000761 - 5 H -2.094801 1.254383 -0.059812 0.003440 -0.008730 -0.001430 - 6 Cl 0.511237 -3.527141 0.121325 -0.000615 0.005431 0.000171 + 1 C -0.278346 2.155348 -0.067011 0.013678 -0.059807 0.009148 + 2 F -0.496393 5.030680 0.282316 0.008252 0.042351 0.024938 + 3 H 0.722262 1.892428 1.561455 -0.023977 0.030246 -0.033542 + 4 H 0.758172 1.662776 -1.740706 -0.000558 -0.009780 0.000796 + 5 H -2.094645 1.254491 -0.059668 0.003273 -0.008932 -0.001555 + 6 Cl 0.511206 -3.527472 0.121194 -0.000669 0.005922 0.000216 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.36 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.35 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.74708211376992 + neb: final energy -595.74767830713267 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.31006723 1.99939500 -0.15676284 2.000 + 2 -0.33531449 5.11577201 0.58165814 1.720 + 3 0.63325493 1.96669931 1.43331836 1.300 + 4 0.71979625 1.56185113 -1.84128237 1.300 + 5 -2.14541570 1.15697175 -0.16305626 1.300 + 6 0.56000275 -3.33243777 0.24370593 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.191 angstrom**2 + molecular volume = 66.825 angstrom**3 + G(cav/disp) = 1.401 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -18732,31 +18360,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.31015113 1.99958706 -0.15724144 2.000 - 2 -0.33544758 5.11535901 0.58168461 1.720 - 3 0.63364901 1.96649693 1.43386784 1.300 - 4 0.71980261 1.56185526 -1.84142097 1.300 - 5 -2.14563862 1.15689404 -0.16318952 1.300 - 6 0.56004223 -3.33194086 0.24388044 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 177 ) 177 - 2 ( 24, 388 ) 388 - 3 ( 8, 114 ) 114 - 4 ( 10, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 503 ) 503 - number of -cosmo- surface points = 103 - molecular surface = 90.887 angstrom**2 - molecular volume = 56.160 angstrom**3 - G(cav/disp) = 1.314 kcal/mol ...... end of -cosmo- initialization ...... @@ -18792,7 +18395,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 40.6s + Forming initial guess at 48.9s Loading old vectors from job with title : @@ -18800,7 +18403,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 40.6s + Starting SCF solution at 48.9s @@ -18813,280 +18416,266 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.688D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7053863506 2.03D-02 5.31D-03 40.0 - 2 -595.7054233060 4.36D-04 2.51D-04 40.0 - 3 -595.7054236837 5.45D-05 3.02D-05 40.1 - 4 -595.7054235168 3.47D-06 1.48D-06 40.2 - 5 -595.7054236794 7.65D-07 3.41D-07 40.2 + 1 -595.7059542226 1.90D-02 4.98D-03 49.0 + 2 -595.7059840802 4.18D-04 2.39D-04 49.1 + 3 -595.7059841186 5.44D-05 3.12D-05 49.3 + 4 -595.7059841186 8.12D-06 4.41D-06 49.5 + 5 -595.7059841160 1.30D-06 6.52D-07 49.6 + 6 -595.7059841332 2.06D-07 9.81D-08 49.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7054236794 - (electrostatic) solvation energy = 595.7054236794 (******** kcal/mol) + sol phase energy = -595.7059841332 + (electrostatic) solvation energy = 595.7059841332 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.705423679434 - One-electron energy = -999.894321789769 - Two-electron energy = 317.626280472907 - Nuclear repulsion energy = 80.048195608168 - COSMO energy = 6.514422029260 + Total SCF energy = -595.705984133209 + One-electron energy = -999.963031101022 + Two-electron energy = 317.623179554125 + Nuclear repulsion energy = 80.044336677067 + COSMO energy = 6.589530736621 - Time for solution = 0.4s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -103.9763 - 2 -26.0484 - 3 -11.2293 - 4 -10.3652 - 5 -7.8280 - 6 -7.8279 - 7 -7.8279 - 8 -1.4390 - 9 -0.9617 - 10 -0.9327 - 11 -0.6482 - 12 -0.6110 - 13 -0.5267 - 14 -0.5106 - 15 -0.4957 - 16 -0.3658 - 17 -0.3656 - 18 -0.3608 - 19 0.2220 - 20 0.3119 - 21 0.3602 - 22 0.3814 - 23 0.7372 - 24 0.8537 - 25 0.8624 - 26 0.8926 - 27 0.9313 - 28 0.9467 + 1 -103.9794 + 2 -26.0493 + 3 -11.2303 + 4 -10.3684 + 5 -7.8312 + 6 -7.8311 + 7 -7.8311 + 8 -1.4397 + 9 -0.9640 + 10 -0.9350 + 11 -0.6494 + 12 -0.6118 + 13 -0.5275 + 14 -0.5113 + 15 -0.4967 + 16 -0.3691 + 17 -0.3689 + 18 -0.3640 + 19 0.2208 + 20 0.3110 + 21 0.3593 + 22 0.3805 + 23 0.7344 + 24 0.8511 + 25 0.8595 + 26 0.8896 + 27 0.9297 + 28 0.9456 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.439020D+00 + Vector 8 Occ=2.000000D+00 E=-1.439684D+00 MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.792766 2 F s 10 -0.249091 2 F s - 11 0.237771 2 F s + 15 0.792766 2 F s 10 -0.249097 2 F s + 11 0.237808 2 F s - Vector 9 Occ=2.000000D+00 E=-9.617488D-01 - MO Center= 5.0D-02, -1.5D-01, 3.8D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-9.639890D-01 + MO Center= 6.4D-02, -2.4D-01, 4.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.435680 1 C s 30 0.360544 6 Cl s - 34 0.353537 6 Cl s 26 -0.299340 6 Cl s - 2 0.167002 1 C s 1 -0.154688 1 C s - 15 -0.150859 2 F s + 6 0.421912 1 C s 30 0.374523 6 Cl s + 34 0.368457 6 Cl s 26 -0.311245 6 Cl s + 2 0.161828 1 C s - Vector 10 Occ=2.000000D+00 E=-9.326997D-01 - MO Center= 1.2D-01, -5.6D-01, 6.9D-02, r^2= 3.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.350457D-01 + MO Center= 1.0D-01, -4.7D-01, 6.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.441466 6 Cl s 30 0.421156 6 Cl s - 6 -0.395161 1 C s 26 -0.356190 6 Cl s + 34 -0.429174 6 Cl s 6 0.409964 1 C s + 30 -0.408717 6 Cl s 26 0.345832 6 Cl s + 2 0.153919 1 C s - Vector 11 Occ=2.000000D+00 E=-6.481696D-01 + Vector 11 Occ=2.000000D+00 E=-6.493771D-01 MO Center= -1.3D-01, 1.3D+00, 4.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.313460 1 C pz 9 0.225653 1 C pz - 19 0.222901 3 H s 3 0.176830 1 C px - 17 -0.161151 2 F py + 5 0.313332 1 C pz 9 0.225117 1 C pz + 19 0.223304 3 H s 3 0.177682 1 C px + 17 -0.160284 2 F py - Vector 12 Occ=2.000000D+00 E=-6.109935D-01 + Vector 12 Occ=2.000000D+00 E=-6.118289D-01 MO Center= -2.3D-01, 1.3D+00, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.302028 1 C px 7 0.262749 1 C px - 16 0.215886 2 F px 12 0.198291 2 F px - 21 0.196327 4 H s 23 -0.193428 5 H s - 5 -0.180301 1 C pz 9 -0.156771 1 C pz + 3 0.301961 1 C px 7 0.262092 1 C px + 16 0.214533 2 F px 12 0.197196 2 F px + 21 0.196853 4 H s 23 -0.193585 5 H s + 5 -0.181303 1 C pz 9 -0.157181 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.267086D-01 + Vector 13 Occ=2.000000D+00 E=-5.275269D-01 MO Center= -1.7D-01, 2.4D+00, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.434323 2 F pz 14 0.372013 2 F pz - 17 0.259550 2 F py 13 0.217199 2 F py - 16 0.212654 2 F px 12 0.182873 2 F px - 8 -0.170650 1 C py 4 -0.169223 1 C py + 18 0.433581 2 F pz 14 0.371406 2 F pz + 17 0.259247 2 F py 13 0.217027 2 F py + 16 0.213947 2 F px 12 0.184017 2 F px + 8 -0.170948 1 C py 4 -0.169247 1 C py - Vector 14 Occ=2.000000D+00 E=-5.105972D-01 + Vector 14 Occ=2.000000D+00 E=-5.113142D-01 MO Center= -2.0D-01, 2.3D+00, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.481254 2 F px 12 0.411942 2 F px - 18 -0.275951 2 F pz 14 -0.236156 2 F pz - 3 -0.170661 1 C px 22 -0.155023 4 H s - 24 0.154696 5 H s + 16 0.481568 2 F px 12 0.412407 2 F px + 18 -0.276555 2 F pz 14 -0.236792 2 F pz + 3 -0.170162 1 C px 22 -0.154518 4 H s + 24 0.154586 5 H s - Vector 15 Occ=2.000000D+00 E=-4.957010D-01 + Vector 15 Occ=2.000000D+00 E=-4.967458D-01 MO Center= -1.2D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.413943 2 F py 13 0.345739 2 F py - 18 -0.257714 2 F pz 14 -0.221768 2 F pz - 16 -0.207461 2 F px 5 0.182557 1 C pz - 12 -0.177088 2 F px 19 0.170962 3 H s + 17 0.413992 2 F py 13 0.345885 2 F py + 18 -0.258545 2 F pz 14 -0.222478 2 F pz + 16 -0.206561 2 F px 5 0.182027 1 C pz + 12 -0.176285 2 F px 19 0.170373 3 H s - Vector 16 Occ=2.000000D+00 E=-3.658385D-01 + Vector 16 Occ=2.000000D+00 E=-3.690554D-01 MO Center= 3.0D-01, -1.8D+00, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.552362 6 Cl pz 33 0.524794 6 Cl pz - 29 -0.250996 6 Cl pz 35 0.181480 6 Cl px - 31 0.172439 6 Cl px + 37 0.580983 6 Cl pz 33 0.552104 6 Cl pz + 29 -0.264045 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.655565D-01 + Vector 17 Occ=2.000000D+00 E=-3.688549D-01 MO Center= 2.9D-01, -1.8D+00, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.549501 6 Cl px 31 0.522505 6 Cl px - 27 -0.249849 6 Cl px 37 -0.180030 6 Cl pz - 33 -0.171140 6 Cl pz + 35 0.578764 6 Cl px 31 0.550294 6 Cl px + 27 -0.263143 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.608030D-01 + Vector 18 Occ=2.000000D+00 E=-3.639737D-01 MO Center= 2.8D-01, -1.6D+00, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.573243 6 Cl py 32 0.545274 6 Cl py - 28 -0.260512 6 Cl py + 36 0.573557 6 Cl py 32 0.545640 6 Cl py + 28 -0.260675 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.220049D-01 + Vector 19 Occ=0.000000D+00 E= 2.207629D-01 MO Center= -1.9D-01, 1.4D+00, -4.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.705197 1 C py 17 0.423235 2 F py - 4 0.392105 1 C py 15 -0.357211 2 F s - 20 0.319617 3 H s 13 0.261212 2 F py - 7 -0.221244 1 C px 9 -0.219156 1 C pz + 8 0.705530 1 C py 17 0.423542 2 F py + 4 0.391728 1 C py 15 -0.357068 2 F s + 20 0.319270 3 H s 13 0.261432 2 F py + 7 -0.220325 1 C px 9 -0.219124 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.118938D-01 + Vector 20 Occ=0.000000D+00 E= 3.110192D-01 MO Center= -2.6D-01, 7.3D-01, -3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.270211 1 C s 22 -1.283329 4 H s - 24 -1.257578 5 H s 20 -0.789253 3 H s - 8 -0.453755 1 C py 9 -0.231229 1 C pz - 1 -0.158754 1 C s + 6 2.271743 1 C s 22 -1.276227 4 H s + 24 -1.262108 5 H s 20 -0.793024 3 H s + 8 -0.453280 1 C py 9 -0.226443 1 C pz + 1 -0.158814 1 C s - Vector 21 Occ=0.000000D+00 E= 3.601803D-01 - MO Center= -3.7D-01, 7.2D-01, -5.0D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.593255D-01 + MO Center= -3.7D-01, 7.2D-01, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.522123 5 H s 22 1.510322 4 H s - 7 -1.197255 1 C px 9 0.716546 1 C pz - 3 -0.268331 1 C px 8 -0.166115 1 C py - 5 0.159700 1 C pz + 24 -1.519735 5 H s 22 1.512097 4 H s + 7 -1.199277 1 C px 9 0.712076 1 C pz + 3 -0.268958 1 C px 8 -0.165491 1 C py + 5 0.159433 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.814283D-01 + Vector 22 Occ=0.000000D+00 E= 3.804673D-01 MO Center= 2.7D-01, 9.8D-01, 6.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.297881 3 H s 9 -1.351238 1 C pz - 6 -0.779425 1 C s 7 -0.765916 1 C px - 24 -0.692664 5 H s 22 -0.652742 4 H s - 8 -0.348905 1 C py 5 -0.223477 1 C pz + 20 2.298846 3 H s 9 -1.354032 1 C pz + 6 -0.777490 1 C s 7 -0.762465 1 C px + 24 -0.689823 5 H s 22 -0.659657 4 H s + 8 -0.348645 1 C py 5 -0.224474 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.372301D-01 + Vector 23 Occ=0.000000D+00 E= 7.343699D-01 MO Center= 2.9D-01, -1.7D+00, 1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.749969 6 Cl s 34 -1.602027 6 Cl s - 26 -0.420426 6 Cl s 6 -0.361692 1 C s - 4 -0.240696 1 C py 36 0.179874 6 Cl py - 32 -0.177196 6 Cl py 8 0.167775 1 C py + 30 1.750797 6 Cl s 34 -1.603050 6 Cl s + 26 -0.420557 6 Cl s 6 -0.365412 1 C s + 4 -0.241157 1 C py 36 0.174944 6 Cl py + 32 -0.171671 6 Cl py 8 0.166621 1 C py + 20 0.151262 3 H s - Vector 24 Occ=0.000000D+00 E= 8.537153D-01 - MO Center= 9.3D-02, -8.9D-01, -1.4D-02, r^2= 3.6D+00 + Vector 24 Occ=0.000000D+00 E= 8.511157D-01 + MO Center= 9.8D-02, -9.2D-01, -9.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.945111 6 Cl pz 9 0.871861 1 C pz - 37 0.860045 6 Cl pz 7 0.396541 1 C px - 31 -0.364181 6 Cl px 19 -0.349844 3 H s - 20 -0.350905 3 H s 35 0.331857 6 Cl px - 5 -0.318654 1 C pz 29 0.275775 6 Cl pz + 33 0.956624 6 Cl pz 37 -0.871219 6 Cl pz + 9 -0.862138 1 C pz 7 -0.384588 1 C px + 31 0.354449 6 Cl px 20 0.350441 3 H s + 19 0.344993 3 H s 35 -0.323217 6 Cl px + 5 0.312438 1 C pz 29 -0.279076 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.624146D-01 - MO Center= 2.3D-01, -1.2D+00, 1.1D-01, r^2= 3.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.595021D-01 + MO Center= 2.4D-01, -1.2D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.010449 6 Cl px 35 -0.927932 6 Cl px - 7 -0.623477 1 C px 33 -0.445034 6 Cl pz - 37 0.408606 6 Cl pz 27 -0.294121 6 Cl px - 23 -0.274565 5 H s 21 0.244781 4 H s - 3 0.233607 1 C px 9 0.222108 1 C pz + 31 1.020814 6 Cl px 35 -0.937917 6 Cl px + 7 -0.616289 1 C px 33 -0.435688 6 Cl pz + 37 0.400273 6 Cl pz 27 -0.297102 6 Cl px + 23 -0.271524 5 H s 21 0.237688 4 H s + 3 0.228069 1 C px 9 0.206788 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.925653D-01 - MO Center= 2.1D-01, -1.2D+00, 9.4D-02, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.896029D-01 + MO Center= 2.1D-01, -1.2D+00, 9.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.060603 6 Cl py 36 -0.950966 6 Cl py - 4 -0.382724 1 C py 6 -0.335970 1 C s - 28 -0.309575 6 Cl py 31 -0.273494 6 Cl px - 8 0.267888 1 C py 35 0.250464 6 Cl px - 33 -0.199217 6 Cl pz 37 0.184774 6 Cl pz + 32 1.062965 6 Cl py 36 -0.954058 6 Cl py + 4 -0.380169 1 C py 6 -0.336848 1 C s + 28 -0.310198 6 Cl py 31 -0.270302 6 Cl px + 8 0.264599 1 C py 35 0.247601 6 Cl px + 33 -0.201564 6 Cl pz 37 0.187024 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.313330D-01 - MO Center= -9.1D-02, 1.9D-01, -1.6D-01, r^2= 3.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.297233D-01 + MO Center= -9.6D-02, 2.2D-01, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.107494 1 C pz 7 0.705181 1 C px - 33 0.568080 6 Cl pz 37 -0.564540 6 Cl pz - 5 -0.542029 1 C pz 19 -0.413270 3 H s - 3 -0.363816 1 C px 31 0.326384 6 Cl px - 35 -0.325002 6 Cl px 23 0.270177 5 H s + 9 1.117367 1 C pz 7 0.710620 1 C px + 33 0.558782 6 Cl pz 37 -0.556120 6 Cl pz + 5 -0.545150 1 C pz 19 -0.418073 3 H s + 3 -0.365570 1 C px 31 0.321076 6 Cl px + 35 -0.320151 6 Cl px 23 0.271223 5 H s - Vector 28 Occ=0.000000D+00 E= 9.467042D-01 - MO Center= -4.8D-02, 6.0D-01, 5.5D-02, r^2= 3.3D+00 + Vector 28 Occ=0.000000D+00 E= 9.456454D-01 + MO Center= -5.1D-02, 6.2D-01, 5.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.059899 1 C px 9 -0.698311 1 C pz - 3 -0.583107 1 C px 35 -0.462656 6 Cl px - 21 -0.454812 4 H s 31 0.455477 6 Cl px - 23 0.426366 5 H s 5 0.380346 1 C pz - 37 0.312503 6 Cl pz 33 -0.308796 6 Cl pz + 7 1.065697 1 C px 9 -0.701457 1 C pz + 3 -0.585055 1 C px 21 -0.457890 4 H s + 35 -0.453826 6 Cl px 31 0.445792 6 Cl px + 23 0.429142 5 H s 5 0.381544 1 C pz + 37 0.306046 6 Cl pz 33 -0.301789 6 Cl pz center of mass -------------- - x = 0.12597151 y = 0.13605379 z = 0.24810856 + x = 0.12600015 y = 0.13588628 z = 0.24809201 moments of inertia (a.u.) ------------------ - 949.829414195307 106.590226486053 0.569216540537 - 106.590226486053 28.805970355765 -21.765783911681 - 0.569216540537 -21.765783911681 958.487078751008 + 950.013447913236 106.581711817871 0.574749336787 + 106.581711817871 28.793185966818 -21.798313768126 + 0.574749336787 -21.798313768126 958.672214592629 Mulliken analysis of the total density -------------------------------------- @@ -19107,19 +18696,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.517520 0.000000 3.848596 - 1 0 1 0 1.621447 0.000000 6.078005 - 1 0 0 1 -0.596181 0.000000 7.866938 + 1 1 0 0 -0.517239 0.000000 3.849448 + 1 0 1 0 1.625381 0.000000 6.072398 + 1 0 0 1 -0.596339 0.000000 7.866327 - 2 2 0 0 -20.203988 0.000000 12.445284 - 2 1 1 0 2.666415 0.000000 -50.998908 - 2 1 0 1 -0.026500 0.000000 0.791661 - 2 0 2 0 -42.611383 0.000000 455.868185 - 2 0 1 1 -0.533089 0.000000 10.833975 - 2 0 0 2 -20.019704 0.000000 9.678121 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.203965 0.000000 12.441952 + 2 1 1 0 2.661078 0.000000 -50.995726 + 2 1 0 1 -0.027754 0.000000 0.788520 + 2 0 2 0 -42.579895 0.000000 455.958866 + 2 0 1 1 -0.532030 0.000000 10.848242 + 2 0 0 2 -20.018311 0.000000 9.673367 NWChem Gradients Module ----------------------- @@ -19136,42 +18722,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.310151 1.999587 -0.157241 0.027290 -0.069828 0.031623 - 2 F -0.335448 5.115359 0.581685 0.016776 0.051590 0.041313 - 3 H 0.633649 1.966497 1.433868 -0.047600 0.040607 -0.071599 - 4 H 0.719803 1.561855 -1.841421 -0.002463 -0.016173 0.001948 - 5 H -2.145639 1.156894 -0.163190 0.006971 -0.014282 -0.003541 - 6 Cl 0.560042 -3.331941 0.243880 -0.000974 0.008086 0.000257 + 1 C -0.310067 1.999395 -0.156763 0.028319 -0.070312 0.032170 + 2 F -0.335314 5.115772 0.581658 0.016257 0.051349 0.041321 + 3 H 0.633255 1.966699 1.433318 -0.047886 0.040503 -0.072248 + 4 H 0.719796 1.561851 -1.841282 -0.002462 -0.016100 0.001890 + 5 H -2.145416 1.156972 -0.163056 0.006734 -0.014449 -0.003573 + 6 Cl 0.560003 -3.332438 0.243706 -0.000962 0.009008 0.000440 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.70542367943369 + neb: final energy -595.70598413320920 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.33850493 1.82986685 -0.24438993 2.000 + 2 -0.17691015 5.20805445 0.87838351 1.720 + 3 0.54272606 2.04961071 1.30447717 1.300 + 4 0.68288669 1.46243685 -1.93930711 1.300 + 5 -2.19487629 1.06087071 -0.26351785 1.300 + 6 0.60693514 -3.14258814 0.36193516 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 107.263 angstrom**2 + molecular volume = 66.247 angstrom**3 + G(cav/disp) = 1.396 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -19180,31 +18792,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.33866839 1.82969675 -0.24500908 2.000 - 2 -0.17699768 5.20770201 0.87837964 1.720 - 3 0.54323577 2.04964633 1.30534994 1.300 - 4 0.68288508 1.46245744 -1.93943476 1.300 - 5 -2.19511397 1.06087445 -0.26371886 1.300 - 6 0.60691572 -3.14212556 0.36201407 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 177 ) 177 - 2 ( 24, 408 ) 408 - 3 ( 8, 86 ) 86 - 4 ( 10, 143 ) 143 - 5 ( 14, 137 ) 137 - 6 ( 28, 487 ) 487 - number of -cosmo- surface points = 102 - molecular surface = 89.932 angstrom**2 - molecular volume = 55.578 angstrom**3 - G(cav/disp) = 1.310 kcal/mol ...... end of -cosmo- initialization ...... @@ -19240,7 +18827,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 41.5s + Forming initial guess at 50.0s Loading old vectors from job with title : @@ -19248,7 +18835,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 41.5s + Starting SCF solution at 50.0s @@ -19261,285 +18848,268 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.916D+04 #integrals = 1.720D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6572163903 1.77D-02 4.89D-03 40.8 - 2 -595.6572431865 2.87D-04 1.54D-04 40.9 - 3 -595.6572433762 4.17D-05 2.04D-05 41.0 - 4 -595.6572433523 4.27D-06 2.16D-06 41.1 - 5 -595.6572435448 1.04D-06 4.60D-07 41.1 - 6 -595.6572433867 1.42D-06 8.76D-07 41.2 - 7 -595.6572435297 7.99D-07 3.86D-07 41.2 + 1 -595.6578256799 1.59D-02 4.54D-03 50.0 + 2 -595.6578465086 2.83D-04 1.53D-04 50.1 + 3 -595.6578465306 4.34D-05 2.34D-05 50.4 + 4 -595.6578465339 7.78D-06 4.09D-06 50.6 + 5 -595.6578465314 1.42D-06 7.52D-07 50.7 + 6 -595.6578465436 2.64D-07 1.32D-07 50.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6572435297 - (electrostatic) solvation energy = 595.6572435297 (******** kcal/mol) + sol phase energy = -595.6578465436 + (electrostatic) solvation energy = 595.6578465436 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.657243529694 - One-electron energy = -999.912609242305 - Two-electron energy = 317.779172310257 - Nuclear repulsion energy = 79.983957565652 - COSMO energy = 6.492235836702 + Total SCF energy = -595.657846543614 + One-electron energy = -999.976972621728 + Two-electron energy = 317.778588835987 + Nuclear repulsion energy = 79.982249341365 + COSMO energy = 6.558287900762 - Time for solution = 0.5s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -103.9831 - 2 -25.9934 - 3 -11.2401 - 4 -10.3721 - 5 -7.8350 - 6 -7.8347 - 7 -7.8347 - 8 -1.3847 - 9 -0.9761 - 10 -0.9356 - 11 -0.6586 - 12 -0.6107 - 13 -0.4809 - 14 -0.4803 - 15 -0.4546 - 16 -0.3710 - 17 -0.3706 - 18 -0.3610 - 19 0.1599 - 20 0.3096 - 21 0.3550 - 22 0.3924 - 23 0.7393 - 24 0.8413 - 25 0.8533 - 26 0.9135 - 27 0.9310 - 28 0.9387 + 1 -103.9859 + 2 -25.9943 + 3 -11.2407 + 4 -10.3749 + 5 -7.8378 + 6 -7.8375 + 7 -7.8374 + 8 -1.3856 + 9 -0.9779 + 10 -0.9376 + 11 -0.6595 + 12 -0.6113 + 13 -0.4817 + 14 -0.4812 + 15 -0.4556 + 16 -0.3739 + 17 -0.3736 + 18 -0.3635 + 19 0.1591 + 20 0.3091 + 21 0.3543 + 22 0.3922 + 23 0.7368 + 24 0.8393 + 25 0.8508 + 26 0.9110 + 27 0.9295 + 28 0.9377 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.384707D+00 + Vector 8 Occ=2.000000D+00 E=-1.385551D+00 MO Center= -9.3D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.803683 2 F s 10 -0.250724 2 F s - 11 0.237338 2 F s + 15 0.803703 2 F s 10 -0.250729 2 F s + 11 0.237348 2 F s - Vector 9 Occ=2.000000D+00 E=-9.761426D-01 - MO Center= 3.6D-02, -7.6D-02, 2.7D-02, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-9.778716D-01 + MO Center= 4.7D-02, -1.4D-01, 3.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.447699 1 C s 30 0.348724 6 Cl s - 34 0.331723 6 Cl s 26 -0.287275 6 Cl s - 2 0.178193 1 C s 1 -0.161479 1 C s + 6 0.438224 1 C s 30 0.358975 6 Cl s + 34 0.342914 6 Cl s 26 -0.296065 6 Cl s + 2 0.174498 1 C s 1 -0.158125 1 C s - Vector 10 Occ=2.000000D+00 E=-9.356102D-01 - MO Center= 1.4D-01, -6.3D-01, 9.4D-02, r^2= 2.8D+00 + Vector 10 Occ=2.000000D+00 E=-9.376478D-01 + MO Center= 1.3D-01, -5.6D-01, 8.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.457022 6 Cl s 30 0.432536 6 Cl s - 6 -0.382636 1 C s 26 -0.366341 6 Cl s - 2 -0.150732 1 C s + 34 0.448861 6 Cl s 30 0.423934 6 Cl s + 6 -0.393752 1 C s 26 -0.359259 6 Cl s + 2 -0.154976 1 C s - Vector 11 Occ=2.000000D+00 E=-6.585887D-01 - MO Center= -1.3D-01, 1.1D+00, 9.4D-04, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.594668D-01 + MO Center= -1.3D-01, 1.1D+00, 5.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.341065 1 C pz 19 0.247488 3 H s - 9 0.233988 1 C pz 3 0.191762 1 C px + 5 0.340972 1 C pz 19 0.247499 3 H s + 9 0.233603 1 C pz 3 0.192232 1 C px - Vector 12 Occ=2.000000D+00 E=-6.106987D-01 + Vector 12 Occ=2.000000D+00 E=-6.113025D-01 MO Center= -2.6D-01, 9.2D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.339384 1 C px 7 0.263046 1 C px - 21 0.225772 4 H s 23 -0.221985 5 H s - 5 -0.203061 1 C pz 22 0.159999 4 H s - 9 -0.157228 1 C pz 24 -0.156721 5 H s + 3 0.339083 1 C px 7 0.262541 1 C px + 21 0.225857 4 H s 23 -0.221873 5 H s + 5 -0.203525 1 C pz 22 0.159911 4 H s + 9 -0.157739 1 C pz 24 -0.156991 5 H s - Vector 13 Occ=2.000000D+00 E=-4.809127D-01 + Vector 13 Occ=2.000000D+00 E=-4.817384D-01 MO Center= -1.1D-01, 2.6D+00, 4.2D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.539840 2 F px 12 0.456735 2 F px - 18 -0.275696 2 F pz 14 -0.233185 2 F pz + 16 0.553658 2 F px 12 0.468492 2 F px + 18 -0.247362 2 F pz 14 -0.209215 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.802843D-01 - MO Center= -9.2D-02, 2.6D+00, 4.3D-01, r^2= 8.4D-01 + Vector 14 Occ=2.000000D+00 E=-4.812232D-01 + MO Center= -9.1D-02, 2.6D+00, 4.3D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.527180 2 F pz 14 0.446706 2 F pz - 16 0.273315 2 F px 12 0.231680 2 F px - 6 -0.168116 1 C s + 18 0.540978 2 F pz 14 0.458372 2 F pz + 16 0.244311 2 F px 12 0.207118 2 F px + 6 -0.167436 1 C s - Vector 15 Occ=2.000000D+00 E=-4.545825D-01 - MO Center= -5.6D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-4.556400D-01 + MO Center= -5.5D-02, 1.9D+00, 3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.498571 2 F py 13 0.414954 2 F py - 8 -0.203945 1 C py 32 0.163568 6 Cl py + 17 0.497589 2 F py 13 0.414200 2 F py + 8 -0.203607 1 C py 32 0.166540 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.710336D-01 + Vector 16 Occ=2.000000D+00 E=-3.738582D-01 MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.535484 6 Cl pz 33 0.512930 6 Cl pz - 29 -0.244881 6 Cl pz 35 0.219085 6 Cl px - 31 0.209741 6 Cl px + 37 0.577497 6 Cl pz 33 0.553180 6 Cl pz + 29 -0.264093 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.705686D-01 + Vector 17 Occ=2.000000D+00 E=-3.735797D-01 MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.531254 6 Cl px 31 0.509614 6 Cl px - 27 -0.243200 6 Cl px 37 -0.220441 6 Cl pz - 33 -0.211432 6 Cl pz + 35 0.573236 6 Cl px 31 0.549472 6 Cl px + 27 -0.262269 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.609703D-01 - MO Center= 2.7D-01, -1.1D+00, 2.3D-01, r^2= 3.2D+00 + Vector 18 Occ=2.000000D+00 E=-3.635143D-01 + MO Center= 2.7D-01, -1.1D+00, 2.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.554503 6 Cl py 32 0.519496 6 Cl py - 28 -0.248581 6 Cl py 17 -0.210647 2 F py - 13 -0.167744 2 F py + 36 0.553694 6 Cl py 32 0.518818 6 Cl py + 28 -0.248229 6 Cl py 17 -0.213218 2 F py + 13 -0.169956 2 F py - Vector 19 Occ=0.000000D+00 E= 1.599454D-01 + Vector 19 Occ=0.000000D+00 E= 1.590955D-01 MO Center= -1.8D-01, 1.3D+00, -6.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.648580 1 C py 4 0.417511 1 C py - 17 0.339752 2 F py 15 -0.234755 2 F s - 13 0.224462 2 F py 7 -0.177656 1 C px - 6 0.169377 1 C s 18 0.167722 2 F pz - 36 0.164949 6 Cl py 9 -0.157300 1 C pz + 8 0.648747 1 C py 4 0.417388 1 C py + 17 0.339881 2 F py 15 -0.234783 2 F s + 13 0.224569 2 F py 7 -0.177168 1 C px + 6 0.168311 1 C s 18 0.167651 2 F pz + 36 0.164007 6 Cl py 9 -0.157588 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.096205D-01 + Vector 20 Occ=0.000000D+00 E= 3.090658D-01 MO Center= -3.3D-01, 6.7D-01, -4.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.212475 1 C s 22 -1.334448 4 H s - 24 -1.303401 5 H s 20 -0.595277 3 H s - 8 -0.421359 1 C py 9 -0.345097 1 C pz - 1 -0.152370 1 C s + 6 2.211801 1 C s 22 -1.329679 4 H s + 24 -1.308720 5 H s 20 -0.593320 3 H s + 8 -0.422269 1 C py 9 -0.344158 1 C pz + 1 -0.152304 1 C s - Vector 21 Occ=0.000000D+00 E= 3.549712D-01 + Vector 21 Occ=0.000000D+00 E= 3.543096D-01 MO Center= -4.0D-01, 6.7D-01, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.538169 5 H s 22 1.521145 4 H s - 7 -1.205670 1 C px 9 0.720400 1 C pz - 3 -0.266061 1 C px 8 -0.166959 1 C py - 5 0.157771 1 C pz + 24 -1.534654 5 H s 22 1.523474 4 H s + 7 -1.206083 1 C px 9 0.718612 1 C pz + 3 -0.266265 1 C px 8 -0.166159 1 C py + 5 0.157921 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.924243D-01 + Vector 22 Occ=0.000000D+00 E= 3.922264D-01 MO Center= 2.9D-01, 1.0D+00, 7.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.535155 3 H s 9 -1.398427 1 C pz - 6 -1.026975 1 C s 7 -0.793586 1 C px - 24 -0.625786 5 H s 22 -0.574991 4 H s - 8 -0.371544 1 C py 5 -0.203216 1 C pz + 20 2.539452 3 H s 9 -1.399915 1 C pz + 6 -1.032555 1 C s 7 -0.792252 1 C px + 24 -0.622395 5 H s 22 -0.575921 4 H s + 8 -0.370859 1 C py 5 -0.203383 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.393084D-01 + Vector 23 Occ=0.000000D+00 E= 7.368401D-01 MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.752667 6 Cl s 34 -1.606405 6 Cl s - 26 -0.420157 6 Cl s 6 -0.348230 1 C s - 32 -0.242846 6 Cl py 36 0.237042 6 Cl py - 4 -0.188497 1 C py + 30 1.754066 6 Cl s 34 -1.608030 6 Cl s + 26 -0.420412 6 Cl s 6 -0.350723 1 C s + 32 -0.238668 6 Cl py 36 0.233102 6 Cl py + 4 -0.188401 1 C py - Vector 24 Occ=0.000000D+00 E= 8.413011D-01 - MO Center= 6.0D-02, -6.8D-01, -2.9D-02, r^2= 3.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.392785D-01 + MO Center= 6.5D-02, -7.1D-01, -2.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.970088 1 C pz 33 -0.869411 6 Cl pz - 37 0.777750 6 Cl pz 7 0.455209 1 C px - 20 -0.400482 3 H s 19 -0.381540 3 H s - 5 -0.361151 1 C pz 31 -0.350463 6 Cl px - 35 0.314145 6 Cl px 32 -0.264412 6 Cl py + 9 0.962747 1 C pz 33 -0.882194 6 Cl pz + 37 0.790173 6 Cl pz 7 0.441363 1 C px + 20 -0.400533 3 H s 19 -0.376993 3 H s + 5 -0.356258 1 C pz 31 -0.340972 6 Cl px + 35 0.305951 6 Cl px 32 -0.265310 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.533424D-01 - MO Center= 2.3D-01, -9.4D-01, 1.4D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.508077D-01 + MO Center= 2.3D-01, -9.7D-01, 1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.954676 6 Cl px 35 -0.866646 6 Cl px - 7 -0.698073 1 C px 33 -0.449188 6 Cl pz - 37 0.408101 6 Cl pz 23 -0.301030 5 H s - 3 0.286036 1 C px 9 0.277281 1 C pz - 27 -0.278525 6 Cl px 21 0.276611 4 H s + 31 0.966630 6 Cl px 35 -0.878210 6 Cl px + 7 -0.690508 1 C px 33 -0.440895 6 Cl pz + 37 0.400973 6 Cl pz 23 -0.297491 5 H s + 27 -0.281963 6 Cl px 3 0.280444 1 C px + 21 0.269122 4 H s 9 0.258491 1 C pz - Vector 26 Occ=0.000000D+00 E= 9.135256D-01 + Vector 26 Occ=0.000000D+00 E= 9.109916D-01 MO Center= 2.2D-01, -1.1D+00, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.952799 6 Cl py 36 -0.879710 6 Cl py - 33 -0.441618 6 Cl pz 37 0.428345 6 Cl pz - 31 -0.394114 6 Cl px 35 0.377399 6 Cl px - 9 -0.370458 1 C pz 6 -0.321478 1 C s - 19 0.282463 3 H s 28 -0.276006 6 Cl py + 32 0.964985 6 Cl py 36 -0.892485 6 Cl py + 33 -0.431553 6 Cl pz 37 0.418500 6 Cl pz + 31 -0.387484 6 Cl px 35 0.371004 6 Cl px + 9 -0.356673 1 C pz 6 -0.323724 1 C s + 28 -0.279439 6 Cl py 19 0.277608 3 H s - Vector 27 Occ=0.000000D+00 E= 9.309970D-01 - MO Center= -2.5D-02, -1.7D-01, -1.4D-01, r^2= 3.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.295459D-01 + MO Center= -3.3D-02, -1.4D-01, -1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.980880 1 C pz 7 0.711041 1 C px - 32 0.608023 6 Cl py 36 -0.606430 6 Cl py - 37 -0.500545 6 Cl pz 33 0.492188 6 Cl pz - 5 -0.458816 1 C pz 3 -0.352639 1 C px - 23 0.328598 5 H s 19 -0.301603 3 H s + 9 1.003588 1 C pz 7 0.711485 1 C px + 32 0.589662 6 Cl py 36 -0.590075 6 Cl py + 37 -0.504307 6 Cl pz 33 0.495308 6 Cl pz + 5 -0.468770 1 C pz 3 -0.352091 1 C px + 23 0.323801 5 H s 19 -0.311558 3 H s - Vector 28 Occ=0.000000D+00 E= 9.387108D-01 - MO Center= -3.1D-02, 3.5D-01, 5.5D-02, r^2= 3.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.376713D-01 + MO Center= -3.4D-02, 3.8D-01, 5.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.984543 1 C px 9 -0.731621 1 C pz - 3 -0.542508 1 C px 35 -0.538058 6 Cl px - 31 0.521287 6 Cl px 21 -0.442450 4 H s - 37 0.395946 6 Cl pz 5 0.393323 1 C pz - 33 -0.385745 6 Cl pz 23 0.381883 5 H s + 7 0.998416 1 C px 9 -0.726597 1 C pz + 3 -0.548935 1 C px 35 -0.530943 6 Cl px + 31 0.513135 6 Cl px 21 -0.443664 4 H s + 5 0.391102 1 C pz 23 0.388604 5 H s + 37 0.384400 6 Cl pz 33 -0.373690 6 Cl pz center of mass -------------- - x = 0.18582028 y = 0.22650308 z = 0.36964513 + x = 0.18587871 y = 0.22639437 z = 0.36970594 moments of inertia (a.u.) ------------------ - 920.756055618246 94.755553145074 -0.949600817182 - 94.755553145074 34.206513555292 -35.528420864927 - -0.949600817182 -35.528420864927 922.736808925360 + 920.926600896690 94.757472763229 -0.942783012625 + 94.757472763229 34.190807739574 -35.551013081244 + -0.942783012625 -35.551013081244 922.914664324178 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.43 1.48 1.09 1.36 + 1 C 6 6.33 1.99 0.43 1.48 1.09 1.35 2 F 9 9.56 1.98 0.44 2.44 1.56 3.14 3 H 1 0.70 0.54 0.16 4 H 1 0.74 0.48 0.25 @@ -19553,19 +19123,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.656079 0.000000 5.723585 - 1 0 1 0 0.887906 0.000000 9.004342 - 1 0 0 1 -0.999900 0.000000 11.691798 + 1 1 0 0 -0.655557 0.000000 5.725413 + 1 0 1 0 0.891820 0.000000 9.000611 + 1 0 0 1 -1.000058 0.000000 11.693662 - 2 2 0 0 -20.012720 0.000000 12.811987 - 2 1 1 0 2.353212 0.000000 -44.649424 - 2 1 0 1 -0.114010 0.000000 2.797320 - 2 0 2 0 -43.983713 0.000000 439.473672 - 2 0 1 1 -1.467451 0.000000 18.701301 - 2 0 0 2 -20.181063 0.000000 15.066948 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.013947 0.000000 12.809851 + 2 1 1 0 2.351825 0.000000 -44.651059 + 2 1 0 1 -0.113548 0.000000 2.794254 + 2 0 2 0 -43.975629 0.000000 439.559653 + 2 0 1 1 -1.468005 0.000000 18.710791 + 2 0 0 2 -20.178885 0.000000 15.061341 NWChem Gradients Module ----------------------- @@ -19582,42 +19149,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.338668 1.829697 -0.245009 0.039791 -0.033783 0.063039 - 2 F -0.176998 5.207702 0.878380 0.018412 0.037101 0.040422 - 3 H 0.543236 2.049646 1.305350 -0.063883 0.023638 -0.104162 - 4 H 0.682885 1.462457 -1.939435 -0.004128 -0.018897 0.004543 - 5 H -2.195114 1.060874 -0.263719 0.010954 -0.016518 -0.004112 - 6 Cl 0.606916 -3.142126 0.362014 -0.001146 0.008459 0.000270 + 1 C -0.338505 1.829867 -0.244390 0.041643 -0.033837 0.064719 + 2 F -0.176910 5.208054 0.878384 0.017990 0.036676 0.040402 + 3 H 0.542726 2.049611 1.304477 -0.064704 0.023523 -0.105476 + 4 H 0.682887 1.462437 -1.939307 -0.004143 -0.018868 0.004428 + 5 H -2.194876 1.060871 -0.263518 0.010622 -0.016629 -0.004096 + 6 Cl 0.606935 -3.142588 0.361935 -0.001408 0.009135 0.000023 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.65724352969426 + neb: final energy -595.65784654361391 neb: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36406533 1.65483189 -0.32849562 2.000 + 2 -0.01924294 5.30144864 1.17420276 1.720 + 3 0.44974503 2.13747970 1.17256211 1.300 + 4 0.64636425 1.36375329 -2.03569620 1.300 + 5 -2.24315655 0.96558422 -0.36262912 1.300 + 6 0.65261206 -2.95484631 0.47763703 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.745 angstrom**2 + molecular volume = 67.296 angstrom**3 + G(cav/disp) = 1.404 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -19626,31 +19219,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36436921 1.65390026 -0.32895764 2.000 - 2 -0.01926623 5.30115220 1.17386134 1.720 - 3 0.45037920 2.13794799 1.17369617 1.300 - 4 0.64634908 1.36382978 -2.03575385 1.300 - 5 -2.24340026 0.96572258 -0.36293632 1.300 - 6 0.65256394 -2.95430137 0.47767126 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 184 ) 184 - 2 ( 25, 424 ) 424 - 3 ( 8, 65 ) 65 - 4 ( 11, 146 ) 146 - 5 ( 14, 141 ) 141 - 6 ( 28, 483 ) 483 - number of -cosmo- surface points = 107 - molecular surface = 90.616 angstrom**2 - molecular volume = 56.051 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -19686,7 +19254,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 42.6s + Forming initial guess at 51.1s Loading old vectors from job with title : @@ -19694,7 +19262,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 42.6s + Starting SCF solution at 51.1s @@ -19708,287 +19276,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.902D+04 #integrals = 1.750D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6242441287 1.82D-02 5.21D-03 41.9 - 2 -595.6242693800 3.17D-04 1.99D-04 41.9 - 3 -595.6242693208 4.94D-05 3.32D-05 42.0 - 4 -595.6242692907 7.93D-06 3.43D-06 42.1 - 5 -595.6242691886 3.86D-06 3.02D-06 42.2 - 6 -595.6242692853 8.12D-07 2.90D-07 42.2 + 1 -595.6244518371 1.57D-02 4.51D-03 51.1 + 2 -595.6244704334 2.76D-04 1.69D-04 51.2 + 3 -595.6244704574 4.32D-05 2.99D-05 51.5 + 4 -595.6244704562 8.05D-06 5.33D-06 51.7 + 5 -595.6244704640 1.51D-06 9.61D-07 51.9 + 6 -595.6244704612 2.96D-07 2.00D-07 52.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6242692853 - (electrostatic) solvation energy = 595.6242692853 (******** kcal/mol) + sol phase energy = -595.6244704612 + (electrostatic) solvation energy = 595.6244704612 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.624269285344 - One-electron energy = -1000.258190810179 - Two-electron energy = 318.069314160594 - Nuclear repulsion energy = 80.096813442000 - COSMO energy = 6.467793922240 + Total SCF energy = -595.624470461180 + One-electron energy = -1000.307519669590 + Two-electron energy = 318.066446287359 + Nuclear repulsion energy = 80.093491762134 + COSMO energy = 6.523111158918 - Time for solution = 0.5s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -103.9990 - 2 -25.9196 - 3 -11.2491 - 4 -10.3881 - 5 -7.8512 - 6 -7.8504 - 7 -7.8504 - 8 -1.3258 - 9 -0.9953 - 10 -0.9408 - 11 -0.6683 - 12 -0.6208 - 13 -0.4294 - 14 -0.4281 - 15 -0.4212 - 16 -0.3826 - 17 -0.3819 - 18 -0.3578 - 19 0.1190 - 20 0.3056 - 21 0.3495 - 22 0.4159 - 23 0.7383 - 24 0.8282 - 25 0.8408 - 26 0.9222 - 27 0.9313 - 28 0.9326 + 1 -104.0012 + 2 -25.9205 + 3 -11.2500 + 4 -10.3903 + 5 -7.8534 + 6 -7.8526 + 7 -7.8526 + 8 -1.3265 + 9 -0.9969 + 10 -0.9425 + 11 -0.6695 + 12 -0.6215 + 13 -0.4302 + 14 -0.4289 + 15 -0.4223 + 16 -0.3848 + 17 -0.3844 + 18 -0.3594 + 19 0.1183 + 20 0.3048 + 21 0.3486 + 22 0.4153 + 23 0.7363 + 24 0.8263 + 25 0.8389 + 26 0.9201 + 27 0.9303 + 28 0.9313 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.325778D+00 + Vector 8 Occ=2.000000D+00 E=-1.326506D+00 MO Center= -1.1D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.813274 2 F s 10 -0.251476 2 F s - 11 0.233968 2 F s + 15 0.813277 2 F s 10 -0.251481 2 F s + 11 0.233988 2 F s - Vector 9 Occ=2.000000D+00 E=-9.952851D-01 - MO Center= 6.0D-02, -2.3D-01, 3.5D-02, r^2= 2.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.969280D-01 + MO Center= 6.6D-02, -2.6D-01, 4.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.431955 1 C s 30 0.377378 6 Cl s - 34 0.348030 6 Cl s 26 -0.308506 6 Cl s - 2 0.171812 1 C s 1 -0.155070 1 C s + 6 0.426752 1 C s 30 0.381975 6 Cl s + 34 0.353299 6 Cl s 26 -0.312511 6 Cl s + 2 0.169915 1 C s 1 -0.153317 1 C s - Vector 10 Occ=2.000000D+00 E=-9.407751D-01 - MO Center= 1.2D-01, -4.5D-01, 8.4D-02, r^2= 2.7D+00 + Vector 10 Occ=2.000000D+00 E=-9.424552D-01 + MO Center= 1.1D-01, -4.2D-01, 8.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.440160 6 Cl s 6 0.415027 1 C s - 30 -0.412866 6 Cl s 26 0.349636 6 Cl s - 2 0.167545 1 C s + 34 -0.436216 6 Cl s 6 0.420097 1 C s + 30 -0.408391 6 Cl s 26 0.346028 6 Cl s + 2 0.169569 1 C s - Vector 11 Occ=2.000000D+00 E=-6.682833D-01 - MO Center= -1.4D-01, 9.8D-01, -4.3D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.695031D-01 + MO Center= -1.4D-01, 9.8D-01, -4.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.352618 1 C pz 19 0.256758 3 H s - 9 0.245295 1 C pz 3 0.195102 1 C px + 5 0.352382 1 C pz 19 0.256797 3 H s + 9 0.245001 1 C pz 3 0.195758 1 C px - Vector 12 Occ=2.000000D+00 E=-6.207700D-01 + Vector 12 Occ=2.000000D+00 E=-6.214769D-01 MO Center= -2.8D-01, 7.7D-01, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.351121 1 C px 7 0.258187 1 C px - 21 0.233535 4 H s 23 -0.229279 5 H s - 5 -0.210035 1 C pz 22 0.164057 4 H s - 24 -0.159812 5 H s 9 -0.154339 1 C pz + 3 0.350714 1 C px 7 0.257146 1 C px + 21 0.233892 4 H s 23 -0.229091 5 H s + 5 -0.210804 1 C pz 22 0.163768 4 H s + 24 -0.160802 5 H s 9 -0.155268 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.293827D-01 - MO Center= -1.4D-02, 2.8D+00, 6.1D-01, r^2= 5.5D-01 + Vector 13 Occ=2.000000D+00 E=-4.302315D-01 + MO Center= -1.3D-02, 2.8D+00, 6.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.530514 2 F px 12 0.437104 2 F px - 18 -0.327348 2 F pz 14 -0.269640 2 F pz + 16 0.558217 2 F px 12 0.459945 2 F px + 18 -0.274338 2 F pz 14 -0.225981 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.281098D-01 - MO Center= 3.3D-02, 1.9D+00, 4.9D-01, r^2= 3.3D+00 + Vector 14 Occ=2.000000D+00 E=-4.289429D-01 + MO Center= 3.8D-02, 1.8D+00, 4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.452368 2 F pz 14 0.373421 2 F pz - 16 0.275067 2 F px 12 0.227456 2 F px - 32 0.215643 6 Cl py 8 -0.197742 1 C py - 36 0.189052 6 Cl py 6 -0.176439 1 C s - 20 0.167978 3 H s + 18 0.478534 2 F pz 14 0.395181 2 F pz + 32 0.226549 6 Cl py 16 0.207887 2 F px + 8 -0.199921 1 C py 36 0.200372 6 Cl py + 6 -0.173086 1 C s 12 0.172044 2 F px + 20 0.163141 3 H s - Vector 15 Occ=2.000000D+00 E=-4.211927D-01 - MO Center= 5.3D-02, 1.6D+00, 4.5D-01, r^2= 4.1D+00 + Vector 15 Occ=2.000000D+00 E=-4.223303D-01 + MO Center= 5.2D-02, 1.6D+00, 4.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.444164 2 F py 13 0.368489 2 F py - 32 0.258639 6 Cl py 36 0.251963 6 Cl py - 18 -0.176964 2 F pz 16 -0.174944 2 F px + 17 0.440268 2 F py 13 0.365350 2 F py + 32 0.254684 6 Cl py 36 0.249241 6 Cl py + 18 -0.194304 2 F pz 16 -0.181238 2 F px + 14 -0.161433 2 F pz 12 -0.150491 2 F px - Vector 16 Occ=2.000000D+00 E=-3.825517D-01 - MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.4D+00 + Vector 16 Occ=2.000000D+00 E=-3.847922D-01 + MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.520250 6 Cl pz 33 0.508336 6 Cl pz - 29 -0.241638 6 Cl pz 35 0.232195 6 Cl px - 31 0.226563 6 Cl px + 37 0.535311 6 Cl pz 33 0.522931 6 Cl pz + 29 -0.248586 6 Cl pz 35 0.196342 6 Cl px + 31 0.191462 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.819499D-01 + Vector 17 Occ=2.000000D+00 E=-3.843598D-01 MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.517032 6 Cl px 31 0.506305 6 Cl px - 27 -0.240517 6 Cl px 37 -0.237951 6 Cl pz - 33 -0.232973 6 Cl pz + 35 0.531934 6 Cl px 31 0.520391 6 Cl px + 27 -0.247262 6 Cl px 37 -0.201862 6 Cl pz + 33 -0.197470 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.577993D-01 - MO Center= 1.9D-01, 2.8D-01, 4.1D-01, r^2= 5.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.594163D-01 + MO Center= 1.9D-01, 3.2D-01, 4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.459756 6 Cl py 32 0.417757 6 Cl py - 17 -0.372863 2 F py 13 -0.299332 2 F py - 28 -0.200230 6 Cl py 18 -0.172325 2 F pz + 36 0.456644 6 Cl py 32 0.414613 6 Cl py + 17 -0.376206 2 F py 13 -0.302139 2 F py + 28 -0.198706 6 Cl py 18 -0.174621 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.189717D-01 - MO Center= -1.6D-01, 9.7D-01, -9.5D-02, r^2= 2.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.182889D-01 + MO Center= -1.6D-01, 9.7D-01, -9.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.664088 1 C py 4 0.426225 1 C py - 36 0.250786 6 Cl py 17 0.233947 2 F py - 32 0.172994 6 Cl py 7 -0.171002 1 C px - 13 0.159823 2 F py 18 0.157757 2 F pz + 8 0.663767 1 C py 4 0.426467 1 C py + 36 0.249342 6 Cl py 17 0.234204 2 F py + 32 0.172705 6 Cl py 7 -0.171523 1 C px + 13 0.159987 2 F py 18 0.157816 2 F pz - Vector 20 Occ=0.000000D+00 E= 3.055694D-01 - MO Center= -3.8D-01, 6.0D-01, -6.2D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.048381D-01 + MO Center= -3.9D-01, 6.0D-01, -6.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.143950 1 C s 22 -1.385540 4 H s - 24 -1.338181 5 H s 9 -0.471855 1 C pz - 20 -0.381887 3 H s 8 -0.356119 1 C py - 7 -0.197030 1 C px + 6 2.144495 1 C s 22 -1.370406 4 H s + 24 -1.352100 5 H s 9 -0.464434 1 C pz + 20 -0.383461 3 H s 8 -0.357734 1 C py + 7 -0.207886 1 C px - Vector 21 Occ=0.000000D+00 E= 3.494725D-01 - MO Center= -4.4D-01, 6.1D-01, -6.1D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.486163D-01 + MO Center= -4.3D-01, 6.2D-01, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.561480 5 H s 22 1.522011 4 H s - 7 -1.223074 1 C px 9 0.713875 1 C pz - 3 -0.264607 1 C px 8 -0.169428 1 C py - 5 0.154124 1 C pz + 24 -1.547736 5 H s 22 1.533825 4 H s + 7 -1.220280 1 C px 9 0.717397 1 C pz + 3 -0.264540 1 C px 8 -0.166252 1 C py + 5 0.155229 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.159236D-01 - MO Center= 2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.152653D-01 + MO Center= 3.0D-01, 1.1D+00, 7.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.707774 3 H s 9 -1.406280 1 C pz - 6 -1.261339 1 C s 7 -0.774203 1 C px - 24 -0.540938 5 H s 22 -0.498003 4 H s - 8 -0.490433 1 C py 5 -0.186264 1 C pz - 15 -0.172342 2 F s + 20 2.713253 3 H s 9 -1.408768 1 C pz + 6 -1.265923 1 C s 7 -0.774138 1 C px + 24 -0.540454 5 H s 22 -0.499440 4 H s + 8 -0.490624 1 C py 5 -0.185964 1 C pz + 15 -0.172199 2 F s - Vector 23 Occ=0.000000D+00 E= 7.382808D-01 + Vector 23 Occ=0.000000D+00 E= 7.362956D-01 MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.744091 6 Cl s 34 -1.608014 6 Cl s - 26 -0.415414 6 Cl s 6 -0.324559 1 C s - 32 -0.301406 6 Cl py 36 0.280923 6 Cl py + 30 1.745633 6 Cl s 34 -1.609692 6 Cl s + 26 -0.415730 6 Cl s 6 -0.326516 1 C s + 32 -0.298516 6 Cl py 36 0.278111 6 Cl py - Vector 24 Occ=0.000000D+00 E= 8.281868D-01 - MO Center= 8.2D-02, -6.7D-01, 1.1D-02, r^2= 3.2D+00 + Vector 24 Occ=0.000000D+00 E= 8.263311D-01 + MO Center= 8.4D-02, -6.8D-01, 1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.938602 1 C pz 33 -0.850333 6 Cl pz - 37 0.748634 6 Cl pz 7 0.429204 1 C px - 20 -0.390003 3 H s 19 -0.383083 3 H s - 5 -0.356960 1 C pz 31 -0.342695 6 Cl px - 32 -0.329820 6 Cl py 8 0.310628 1 C py + 9 0.937319 1 C pz 33 -0.856994 6 Cl pz + 37 0.755135 6 Cl pz 7 0.421990 1 C px + 20 -0.391507 3 H s 19 -0.380927 3 H s + 5 -0.355154 1 C pz 31 -0.338120 6 Cl px + 32 -0.327906 6 Cl py 8 0.308850 1 C py - Vector 25 Occ=0.000000D+00 E= 8.408472D-01 - MO Center= 2.3D-01, -8.2D-01, 1.7D-01, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.388882D-01 + MO Center= 2.4D-01, -8.4D-01, 1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.930790 6 Cl px 35 -0.835198 6 Cl px - 7 -0.713191 1 C px 33 -0.443903 6 Cl pz - 37 0.399428 6 Cl pz 3 0.308550 1 C px - 23 -0.305015 5 H s 9 0.299055 1 C pz - 21 0.286061 4 H s 27 -0.271931 6 Cl px + 31 0.939700 6 Cl px 35 -0.844088 6 Cl px + 7 -0.705730 1 C px 33 -0.440233 6 Cl pz + 37 0.396559 6 Cl pz 3 0.303699 1 C px + 23 -0.302465 5 H s 9 0.287079 1 C pz + 21 0.280534 4 H s 27 -0.274480 6 Cl px - Vector 26 Occ=0.000000D+00 E= 9.222389D-01 - MO Center= 2.0D-01, -8.0D-01, 1.1D-01, r^2= 3.2D+00 + Vector 26 Occ=0.000000D+00 E= 9.201070D-01 + MO Center= 2.0D-01, -8.4D-01, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.728192 6 Cl py 36 -0.712770 6 Cl py - 9 -0.608138 1 C pz 37 0.602278 6 Cl pz - 33 -0.590998 6 Cl pz 35 0.504778 6 Cl px - 31 -0.497087 6 Cl px 7 -0.411555 1 C px - 19 0.386366 3 H s 8 -0.340615 1 C py + 32 0.761917 6 Cl py 36 -0.747940 6 Cl py + 37 0.593998 6 Cl pz 9 -0.588645 1 C pz + 33 -0.582962 6 Cl pz 35 0.488346 6 Cl px + 31 -0.481303 6 Cl px 19 0.380230 3 H s + 7 -0.377401 1 C px 8 -0.337531 1 C py - Vector 27 Occ=0.000000D+00 E= 9.313280D-01 - MO Center= 2.4D-02, 9.1D-02, 1.2D-02, r^2= 3.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.302638D-01 + MO Center= 3.5D-02, 1.9D-02, -3.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.179562 1 C px 3 -0.614465 1 C px - 35 -0.567647 6 Cl px 31 0.531733 6 Cl px - 23 0.510352 5 H s 36 -0.506933 6 Cl py - 32 0.487108 6 Cl py 21 -0.209923 4 H s - 37 0.201674 6 Cl pz 33 -0.191938 6 Cl pz + 7 1.181600 1 C px 36 -0.620844 6 Cl py + 3 -0.609264 1 C px 32 0.591816 6 Cl py + 35 -0.529692 6 Cl px 23 0.522903 5 H s + 31 0.495813 6 Cl px 34 -0.223000 6 Cl s + 30 0.207542 6 Cl s 28 -0.167148 6 Cl py - Vector 28 Occ=0.000000D+00 E= 9.326310D-01 - MO Center= -4.4D-02, -2.3D-01, -5.2D-02, r^2= 3.7D+00 + Vector 28 Occ=0.000000D+00 E= 9.313322D-01 + MO Center= -6.2D-02, -1.0D-01, -1.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.148202 1 C pz 36 -0.740155 6 Cl py - 32 0.695916 6 Cl py 5 -0.551340 1 C pz - 37 -0.510153 6 Cl pz 33 0.481951 6 Cl pz - 21 0.466451 4 H s 34 -0.325194 6 Cl s - 30 0.298300 6 Cl s 28 -0.196202 6 Cl py + 9 1.172851 1 C pz 36 -0.609565 6 Cl py + 5 -0.571552 1 C pz 32 0.570268 6 Cl py + 37 -0.546454 6 Cl pz 33 0.516115 6 Cl pz + 21 0.498367 4 H s 34 -0.277453 6 Cl s + 35 0.277608 6 Cl px 31 -0.259395 6 Cl px center of mass -------------- - x = 0.24532729 y = 0.31531992 z = 0.49025475 + x = 0.24540547 y = 0.31527741 z = 0.49040054 moments of inertia (a.u.) ------------------ - 897.059993769957 82.248859268697 -3.638366358240 - 82.248859268697 42.608971906142 -51.059784921071 - -3.638366358240 -51.059784921071 890.524635928727 + 897.266088668935 82.264107365882 -3.628411444135 + 82.264107365882 42.601625879085 -51.096570985441 + -3.628411444135 -51.096570985441 890.728514105883 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.35 1.99 0.44 1.46 1.11 1.35 + 1 C 6 6.34 1.99 0.44 1.46 1.10 1.34 2 F 9 9.68 1.98 0.43 2.45 1.57 3.24 3 H 1 0.68 0.53 0.15 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 + 5 H 1 0.72 0.48 0.23 6 Cl 17 17.87 2.00 1.96 5.91 1.05 2.94 0.98 3.03 Multipole analysis of the density wrt the origin @@ -19998,19 +19555,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.803221 0.000000 7.587304 - 1 0 1 0 -0.174177 0.000000 11.878148 - 1 0 0 1 -1.489643 0.000000 15.486424 + 1 1 0 0 -0.801106 0.000000 7.589779 + 1 0 1 0 -0.163163 0.000000 11.876459 + 1 0 0 1 -1.491755 0.000000 15.490917 - 2 2 0 0 -19.782931 0.000000 13.692658 - 2 1 1 0 1.699854 0.000000 -37.630885 - 2 1 0 1 -0.258093 0.000000 5.841729 - 2 0 2 0 -46.211676 0.000000 425.069963 - 2 0 1 1 -3.189843 0.000000 28.133221 - 2 0 0 2 -20.592800 0.000000 22.583299 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.789209 0.000000 13.690745 + 2 1 1 0 1.702257 0.000000 -37.638357 + 2 1 0 1 -0.259809 0.000000 5.838292 + 2 0 2 0 -46.200975 0.000000 425.169010 + 2 0 1 1 -3.195420 0.000000 28.150294 + 2 0 0 2 -20.591279 0.000000 22.585017 NWChem Gradients Module ----------------------- @@ -20027,42 +19581,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.364369 1.653900 -0.328958 0.043580 0.031880 0.085014 - 2 F -0.019266 5.301152 1.173861 0.012686 0.016152 0.026160 - 3 H 0.450379 2.137948 1.173696 -0.065533 -0.016614 -0.117027 - 4 H 0.646349 1.363830 -2.035754 -0.004345 -0.018446 0.007685 - 5 H -2.243400 0.965723 -0.362936 0.014063 -0.016109 -0.002488 - 6 Cl 0.652564 -2.954301 0.477671 -0.000451 0.003137 0.000657 + 1 C -0.364065 1.654832 -0.328496 0.045582 0.031333 0.088427 + 2 F -0.019243 5.301449 1.174203 0.012582 0.015592 0.025159 + 3 H 0.449745 2.137480 1.172562 -0.066508 -0.016658 -0.118812 + 4 H 0.646364 1.363753 -2.035696 -0.004435 -0.018426 0.007520 + 5 H -2.243157 0.965584 -0.362629 0.013519 -0.016160 -0.002679 + 6 Cl 0.652612 -2.954846 0.477637 -0.000739 0.004319 0.000385 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 5 - neb: final energy -595.62426928534444 + neb: final energy -595.62447046117961 neb: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.38854781 1.48417329 -0.40907674 2.000 + 2 0.13939041 5.39121832 1.47056260 1.720 + 3 0.35421363 2.22466222 1.03601075 1.300 + 4 0.60913643 1.26394839 -2.13123167 1.300 + 5 -2.29008226 0.86942408 -0.46216061 1.300 + 6 0.69814612 -2.76517486 0.59347662 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.649 angstrom**2 + molecular volume = 67.444 angstrom**3 + G(cav/disp) = 1.403 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -20071,31 +19651,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38889045 1.48355964 -0.40956747 2.000 - 2 0.13946043 5.39079654 1.47038155 1.720 - 3 0.35466704 2.22551044 1.03707726 1.300 - 4 0.60911667 1.26389828 -2.13161894 1.300 - 5 -2.29022588 0.86962945 -0.46247303 1.300 - 6 0.69812872 -2.76514292 0.59378159 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 192 ) 192 - 2 ( 26, 446 ) 446 - 3 ( 7, 38 ) 38 - 4 ( 11, 146 ) 146 - 5 ( 14, 143 ) 143 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 107 - molecular surface = 91.033 angstrom**2 - molecular volume = 56.392 angstrom**3 - G(cav/disp) = 1.315 kcal/mol ...... end of -cosmo- initialization ...... @@ -20131,7 +19686,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 43.6s + Forming initial guess at 52.2s Loading old vectors from job with title : @@ -20139,7 +19694,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 43.6s + Starting SCF solution at 52.2s @@ -20153,275 +19708,264 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.767D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6160664896 2.29D-02 6.89D-03 42.8 - 2 -595.6161110188 8.40D-04 5.56D-04 42.9 - 3 -595.6161118552 1.45D-04 8.95D-05 43.0 - 4 -595.6161116963 2.84D-05 1.68D-05 43.1 - 5 -595.6161117853 1.24D-06 5.88D-07 43.2 - 6 -595.6161118338 4.37D-07 1.92D-07 43.3 + 1 -595.6160609739 2.03D-02 6.23D-03 52.2 + 2 -595.6160959262 6.64D-04 4.60D-04 52.4 + 3 -595.6160960895 1.25D-04 7.61D-05 52.6 + 4 -595.6160960976 2.41D-05 1.43D-05 52.9 + 5 -595.6160961002 4.68D-06 2.88D-06 53.1 + 6 -595.6160960991 9.19D-07 5.58D-07 53.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6161118338 - (electrostatic) solvation energy = 595.6161118338 (******** kcal/mol) + sol phase energy = -595.6160960991 + (electrostatic) solvation energy = 595.6160960991 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.616111833780 - One-electron energy = -1000.858356477900 - Two-electron energy = 318.430975918233 - Nuclear repulsion energy = 80.389569861114 - COSMO energy = 6.421698864773 + Total SCF energy = -595.616096099079 + One-electron energy = -1000.930732364674 + Two-electron energy = 318.435172292398 + Nuclear repulsion energy = 80.391064143428 + COSMO energy = 6.488399829770 - Time for solution = 0.5s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -104.0220 - 2 -25.8530 - 3 -11.2470 - 4 -10.4114 - 5 -7.8746 - 6 -7.8732 - 7 -7.8732 - 8 -1.2748 - 9 -1.0161 - 10 -0.9428 - 11 -0.6658 - 12 -0.6243 - 13 -0.4209 - 14 -0.3992 - 15 -0.3981 - 16 -0.3802 - 17 -0.3756 - 18 -0.3459 - 19 0.1051 - 20 0.3035 - 21 0.3466 - 22 0.4511 - 23 0.7348 - 24 0.8172 - 25 0.8291 - 26 0.9147 - 27 0.9286 - 28 0.9323 + 1 -104.0239 + 2 -25.8545 + 3 -11.2487 + 4 -10.4133 + 5 -7.8765 + 6 -7.8752 + 7 -7.8751 + 8 -1.2761 + 9 -1.0182 + 10 -0.9447 + 11 -0.6679 + 12 -0.6259 + 13 -0.4227 + 14 -0.4012 + 15 -0.4001 + 16 -0.3817 + 17 -0.3770 + 18 -0.3474 + 19 0.1035 + 20 0.3024 + 21 0.3454 + 22 0.4497 + 23 0.7331 + 24 0.8150 + 25 0.8274 + 26 0.9127 + 27 0.9275 + 28 0.9304 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.274751D+00 - MO Center= 7.3D-02, 2.8D+00, 7.7D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.276138D+00 + MO Center= 7.2D-02, 2.8D+00, 7.7D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.820093 2 F s 10 -0.251906 2 F s - 11 0.230545 2 F s + 15 0.820129 2 F s 10 -0.251914 2 F s + 11 0.230551 2 F s - Vector 9 Occ=2.000000D+00 E=-1.016132D+00 + Vector 9 Occ=2.000000D+00 E=-1.018214D+00 MO Center= 1.2D-01, -4.9D-01, 8.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.429570 6 Cl s 6 0.393449 1 C s - 34 0.386129 6 Cl s 26 -0.348935 6 Cl s + 30 0.429735 6 Cl s 6 0.393004 1 C s + 34 0.386467 6 Cl s 26 -0.349133 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.428427D-01 - MO Center= 4.7D-02, -1.5D-01, 2.5D-02, r^2= 2.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.447172D-01 + MO Center= 4.6D-02, -1.5D-01, 2.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.478325 1 C s 34 -0.397597 6 Cl s - 30 -0.368173 6 Cl s 26 0.311046 6 Cl s - 2 0.187381 1 C s 1 -0.166960 1 C s + 6 0.478852 1 C s 34 -0.397425 6 Cl s + 30 -0.367850 6 Cl s 26 0.310802 6 Cl s + 2 0.187549 1 C s 1 -0.167131 1 C s - Vector 11 Occ=2.000000D+00 E=-6.657602D-01 + Vector 11 Occ=2.000000D+00 E=-6.679159D-01 MO Center= -1.5D-01, 9.0D-01, -8.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.349041 1 C pz 19 0.257965 3 H s - 9 0.252512 1 C pz 3 0.189376 1 C px - 4 0.158825 1 C py + 5 0.349026 1 C pz 19 0.258121 3 H s + 9 0.253382 1 C pz 3 0.189642 1 C px + 4 0.159125 1 C py - Vector 12 Occ=2.000000D+00 E=-6.243354D-01 - MO Center= -2.9D-01, 6.7D-01, -4.1D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-6.258671D-01 + MO Center= -2.9D-01, 6.7D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.351336 1 C px 7 0.257416 1 C px - 21 0.234241 4 H s 23 -0.228919 5 H s - 5 -0.211100 1 C pz 22 0.162932 4 H s - 24 -0.159196 5 H s 9 -0.155102 1 C pz + 3 0.351291 1 C px 7 0.256259 1 C px + 21 0.234731 4 H s 23 -0.228972 5 H s + 5 -0.211402 1 C pz 22 0.162857 4 H s + 24 -0.160073 5 H s 9 -0.155522 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.208975D-01 - MO Center= 2.4D-01, -5.0D-01, 3.0D-01, r^2= 3.8D+00 + Vector 13 Occ=2.000000D+00 E=-4.226948D-01 + MO Center= 2.4D-01, -5.1D-01, 3.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.458746 6 Cl py 36 0.437158 6 Cl py - 28 -0.218411 6 Cl py 8 -0.176356 1 C py - 17 0.175335 2 F py + 32 0.459236 6 Cl py 36 0.437705 6 Cl py + 28 -0.218635 6 Cl py 8 -0.175926 1 C py + 17 0.174033 2 F py - Vector 14 Occ=2.000000D+00 E=-3.992131D-01 + Vector 14 Occ=2.000000D+00 E=-4.012162D-01 MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.490160 6 Cl pz 37 0.486110 6 Cl pz - 31 0.263950 6 Cl px 35 0.261850 6 Cl px - 29 -0.231488 6 Cl pz + 33 0.504353 6 Cl pz 37 0.500311 6 Cl pz + 29 -0.238196 6 Cl pz 31 0.236929 6 Cl px + 35 0.235011 6 Cl px - Vector 15 Occ=2.000000D+00 E=-3.980719D-01 + Vector 15 Occ=2.000000D+00 E=-4.001307D-01 MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.493044 6 Cl px 35 0.488670 6 Cl px - 33 -0.277257 6 Cl pz 37 -0.274788 6 Cl pz - 27 -0.232675 6 Cl px + 31 0.506480 6 Cl px 35 0.502022 6 Cl px + 33 -0.250490 6 Cl pz 37 -0.248438 6 Cl pz + 27 -0.239025 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.801796D-01 - MO Center= 7.3D-02, 2.8D+00, 7.7D-01, r^2= 5.9D-01 + Vector 16 Occ=2.000000D+00 E=-3.816848D-01 + MO Center= 7.3D-02, 2.8D+00, 7.7D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.547396 2 F px 12 0.440003 2 F px - 18 -0.315412 2 F pz 14 -0.253559 2 F pz + 16 0.551526 2 F px 12 0.443218 2 F px + 18 -0.308876 2 F pz 14 -0.248411 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.756180D-01 - MO Center= 8.0D-02, 2.7D+00, 7.6D-01, r^2= 9.2D-01 + Vector 17 Occ=2.000000D+00 E=-3.770422D-01 + MO Center= 8.0D-02, 2.7D+00, 7.6D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.459908 2 F pz 14 0.368171 2 F pz - 16 0.304579 2 F px 17 -0.277943 2 F py - 20 0.263240 3 H s 12 0.245331 2 F px - 13 -0.232952 2 F py 6 -0.211734 1 C s + 18 0.463872 2 F pz 14 0.371404 2 F pz + 16 0.297845 2 F px 17 -0.279317 2 F py + 20 0.263741 3 H s 12 0.239896 2 F px + 13 -0.234060 2 F py 6 -0.212134 1 C s - Vector 18 Occ=2.000000D+00 E=-3.458758D-01 - MO Center= 1.3D-01, 2.0D+00, 6.6D-01, r^2= 3.5D+00 + Vector 18 Occ=2.000000D+00 E=-3.473684D-01 + MO Center= 1.3D-01, 2.0D+00, 6.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.497063 2 F py 13 0.399998 2 F py - 36 -0.280008 6 Cl py 18 0.253411 2 F pz - 32 -0.242547 6 Cl py 14 0.200122 2 F pz - 6 0.179793 1 C s + 17 0.497064 2 F py 13 0.400048 2 F py + 36 -0.278675 6 Cl py 18 0.255405 2 F pz + 32 -0.241307 6 Cl py 14 0.201822 2 F pz + 6 0.179578 1 C s - Vector 19 Occ=0.000000D+00 E= 1.050854D-01 + Vector 19 Occ=0.000000D+00 E= 1.034576D-01 MO Center= -1.4D-01, 6.2D-01, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.707178 1 C py 4 0.410606 1 C py - 36 0.354691 6 Cl py 32 0.216718 6 Cl py - 7 -0.187689 1 C px 9 -0.164809 1 C pz + 8 0.707299 1 C py 4 0.410791 1 C py + 36 0.354091 6 Cl py 32 0.216845 6 Cl py + 7 -0.188014 1 C px 9 -0.162977 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.035409D-01 - MO Center= -4.3D-01, 5.4D-01, -6.9D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.023931D-01 + MO Center= -4.4D-01, 5.4D-01, -6.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.098602 1 C s 22 -1.388774 4 H s - 24 -1.377446 5 H s 9 -0.548135 1 C pz - 8 -0.295515 1 C py 7 -0.268088 1 C px - 20 -0.252102 3 H s + 6 2.098484 1 C s 22 -1.387679 4 H s + 24 -1.376854 5 H s 9 -0.547430 1 C pz + 8 -0.294845 1 C py 7 -0.267211 1 C px + 20 -0.253213 3 H s - Vector 21 Occ=0.000000D+00 E= 3.466154D-01 + Vector 21 Occ=0.000000D+00 E= 3.454077D-01 MO Center= -4.5D-01, 5.6D-01, -6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.555182 5 H s 22 1.541673 4 H s - 7 -1.237722 1 C px 9 0.717740 1 C pz - 3 -0.259932 1 C px 8 -0.166492 1 C py - 5 0.151123 1 C pz + 24 -1.552975 5 H s 22 1.541636 4 H s + 7 -1.236231 1 C px 9 0.717614 1 C pz + 3 -0.260598 1 C px 8 -0.166331 1 C py + 5 0.151371 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.510764D-01 + Vector 22 Occ=0.000000D+00 E= 4.497045D-01 MO Center= 2.6D-01, 1.2D+00, 6.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.795313 3 H s 6 -1.397068 1 C s - 9 -1.385021 1 C pz 7 -0.726573 1 C px - 8 -0.680077 1 C py 24 -0.483259 5 H s - 22 -0.449825 4 H s 15 -0.280507 2 F s - 17 0.248327 2 F py 5 -0.176865 1 C pz + 20 2.801480 3 H s 6 -1.401625 1 C s + 9 -1.388561 1 C pz 7 -0.727655 1 C px + 8 -0.681207 1 C py 24 -0.483500 5 H s + 22 -0.451078 4 H s 15 -0.280290 2 F s + 17 0.248137 2 F py 5 -0.176051 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.347736D-01 + Vector 23 Occ=0.000000D+00 E= 7.330671D-01 MO Center= 4.5D-01, -1.7D+00, 4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.729940 6 Cl s 34 -1.614286 6 Cl s - 26 -0.407512 6 Cl s 32 -0.353335 6 Cl py - 36 0.310024 6 Cl py 6 -0.299848 1 C s + 30 1.731415 6 Cl s 34 -1.615927 6 Cl s + 26 -0.407805 6 Cl s 32 -0.351268 6 Cl py + 36 0.307965 6 Cl py 6 -0.301206 1 C s + 20 0.151462 3 H s - Vector 24 Occ=0.000000D+00 E= 8.172003D-01 - MO Center= 1.4D-01, -7.4D-01, 9.5D-02, r^2= 2.9D+00 + Vector 24 Occ=0.000000D+00 E= 8.150102D-01 + MO Center= 1.4D-01, -7.3D-01, 9.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.852183 6 Cl pz 9 0.804897 1 C pz - 37 0.741962 6 Cl pz 32 -0.414796 6 Cl py - 8 0.387588 1 C py 36 0.379384 6 Cl py - 19 -0.368409 3 H s 7 0.356081 1 C px - 31 -0.347135 6 Cl px 20 -0.340101 3 H s + 33 -0.858436 6 Cl pz 9 0.813079 1 C pz + 37 0.747244 6 Cl pz 32 -0.409008 6 Cl py + 8 0.386322 1 C py 36 0.373857 6 Cl py + 19 -0.368000 3 H s 7 0.346770 1 C px + 20 -0.340678 3 H s 31 -0.334351 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.291260D-01 - MO Center= 2.6D-01, -8.5D-01, 2.1D-01, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.273561D-01 + MO Center= 2.6D-01, -8.6D-01, 2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.943229 6 Cl px 35 -0.843231 6 Cl px - 7 -0.640647 1 C px 33 -0.463116 6 Cl pz - 37 0.416340 6 Cl pz 3 0.290887 1 C px - 9 0.288183 1 C pz 23 -0.284226 5 H s - 27 -0.275216 6 Cl px 21 0.272592 4 H s + 31 0.951796 6 Cl px 35 -0.851497 6 Cl px + 7 -0.640219 1 C px 33 -0.451093 6 Cl pz + 37 0.405993 6 Cl pz 3 0.289546 1 C px + 23 -0.284529 5 H s 27 -0.277679 6 Cl px + 9 0.273695 1 C pz 21 0.267676 4 H s - Vector 26 Occ=0.000000D+00 E= 9.146748D-01 + Vector 26 Occ=0.000000D+00 E= 9.127088D-01 MO Center= 1.9D-01, -8.1D-01, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.021107 6 Cl py 32 -0.900705 6 Cl py - 8 0.629281 1 C py 34 0.628570 6 Cl s - 30 -0.533793 6 Cl s 37 -0.519847 6 Cl pz - 33 0.478684 6 Cl pz 35 -0.468083 6 Cl px - 31 0.426786 6 Cl px 19 -0.311391 3 H s + 36 1.025845 6 Cl py 32 -0.905650 6 Cl py + 8 0.625797 1 C py 34 0.625101 6 Cl s + 30 -0.530376 6 Cl s 37 -0.528358 6 Cl pz + 33 0.486372 6 Cl pz 35 -0.452356 6 Cl px + 31 0.412512 6 Cl px 19 -0.311133 3 H s - Vector 27 Occ=0.000000D+00 E= 9.285738D-01 - MO Center= 1.8D-02, 2.5D-01, 9.9D-03, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 9.275109D-01 + MO Center= 1.5D-02, 2.6D-01, 1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.212430 1 C px 35 -0.636763 6 Cl px - 3 -0.631482 1 C px 31 0.566731 6 Cl px - 23 0.462711 5 H s 9 -0.431951 1 C pz - 21 -0.350615 4 H s 37 0.288670 6 Cl pz - 33 -0.257386 6 Cl pz 5 0.241594 1 C pz + 7 1.201994 1 C px 35 -0.638657 6 Cl px + 3 -0.627011 1 C px 31 0.567357 6 Cl px + 9 -0.467722 1 C pz 23 0.454471 5 H s + 21 -0.365832 4 H s 37 0.293242 6 Cl pz + 33 -0.261173 6 Cl pz 5 0.258103 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.323242D-01 - MO Center= -1.1D-01, -2.6D-03, -1.3D-01, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.304090D-01 + MO Center= -1.0D-01, -9.9D-03, -1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.299196 1 C pz 5 -0.621081 1 C pz - 37 -0.596999 6 Cl pz 36 -0.545438 6 Cl py - 33 0.541847 6 Cl pz 7 0.482999 1 C px - 32 0.453456 6 Cl py 21 0.337904 4 H s - 19 -0.334918 3 H s 34 -0.273653 6 Cl s + 9 1.282706 1 C pz 5 -0.611780 1 C pz + 37 -0.587943 6 Cl pz 36 -0.556846 6 Cl py + 33 0.533932 6 Cl pz 7 0.517641 1 C px + 32 0.464333 6 Cl py 19 -0.334249 3 H s + 21 0.327382 4 H s 34 -0.276985 6 Cl s center of mass -------------- - x = 0.30524069 y = 0.40467040 z = 0.61189019 + x = 0.30528559 y = 0.40486243 z = 0.61186547 moments of inertia (a.u.) ------------------ - 877.421455282752 69.102741080342 -7.546909166081 - 69.102741080342 54.051627427902 -68.007362607486 - -7.546909166081 -68.007362607486 860.542753461035 + 877.511658624915 69.113981180084 -7.531554520792 + 69.113981180084 54.036593741595 -68.062300496690 + -7.531554520792 -68.062300496690 860.636847138685 Mulliken analysis of the total density -------------------------------------- @@ -20442,19 +19986,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.927677 0.000000 9.463547 - 1 0 1 0 -1.374778 0.000000 14.770135 - 1 0 0 1 -1.976838 0.000000 19.313301 + 1 1 0 0 -0.924287 0.000000 9.464979 + 1 0 1 0 -1.369698 0.000000 14.776067 + 1 0 0 1 -1.976174 0.000000 19.312324 - 2 2 0 0 -19.617664 0.000000 15.109927 - 2 1 1 0 0.706767 0.000000 -29.945136 - 2 1 0 1 -0.489224 0.000000 9.976893 - 2 0 2 0 -48.161015 0.000000 412.040734 - 2 0 1 1 -5.426206 0.000000 38.992594 - 2 0 0 2 -21.314223 0.000000 32.291682 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.617408 0.000000 15.107611 + 2 1 1 0 0.710376 0.000000 -29.948240 + 2 1 0 1 -0.490950 0.000000 9.969328 + 2 0 2 0 -48.149791 0.000000 412.091586 + 2 0 1 1 -5.433381 0.000000 39.021333 + 2 0 0 2 -21.312979 0.000000 32.283758 NWChem Gradients Module ----------------------- @@ -20471,42 +20012,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.388890 1.483560 -0.409567 0.037199 0.087750 0.086597 - 2 F 0.139460 5.390797 1.470382 0.004463 0.005321 0.009607 - 3 H 0.354667 2.225510 1.037077 -0.053548 -0.057199 -0.107091 - 4 H 0.609117 1.263898 -2.131619 -0.003332 -0.015020 0.009759 - 5 H -2.290226 0.869629 -0.462473 0.014098 -0.013355 -0.000173 - 6 Cl 0.698129 -2.765143 0.593782 0.001120 -0.007497 0.001300 + 1 C -0.388548 1.484173 -0.409077 0.038820 0.087552 0.089709 + 2 F 0.139390 5.391218 1.470563 0.004875 0.004145 0.008865 + 3 H 0.354214 2.224662 1.036011 -0.054869 -0.057403 -0.108984 + 4 H 0.609136 1.263948 -2.131232 -0.003630 -0.015198 0.009219 + 5 H -2.290082 0.869424 -0.462161 0.013806 -0.013350 -0.000329 + 6 Cl 0.698146 -2.765175 0.593477 0.000998 -0.005747 0.001520 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 6 - neb: final energy -595.61611183378000 + neb: final energy -595.61609609907873 neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.41395718 1.32294893 -0.48743328 2.000 + 2 0.29946404 5.47814710 1.76829215 1.720 + 3 0.25660808 2.30681581 0.89474967 1.300 + 4 0.57125754 1.16227303 -2.22676018 1.300 + 5 -2.33622596 0.77171506 -0.56279917 1.300 + 6 0.74510998 -2.57364850 0.71153175 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 105.302 angstrom**2 + molecular volume = 65.303 angstrom**3 + G(cav/disp) = 1.387 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -20515,31 +20082,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41331054 1.32308359 -0.48829970 2.000 - 2 0.29967199 5.47775649 1.76895158 1.720 - 3 0.25690740 2.30811572 0.89551850 1.300 - 4 0.57092134 1.16215417 -2.22722251 1.300 - 5 -2.33640725 0.77191386 -0.56313084 1.300 - 6 0.74447358 -2.57477239 0.71176394 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 191 ) 191 - 2 ( 28, 462 ) 462 - 3 ( 5, 26 ) 26 - 4 ( 12, 149 ) 149 - 5 ( 14, 143 ) 143 - 6 ( 27, 466 ) 466 - number of -cosmo- surface points = 108 - molecular surface = 90.842 angstrom**2 - molecular volume = 56.236 angstrom**3 - G(cav/disp) = 1.314 kcal/mol ...... end of -cosmo- initialization ...... @@ -20575,7 +20117,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 44.6s + Forming initial guess at 53.4s Loading old vectors from job with title : @@ -20583,7 +20125,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 44.6s + Starting SCF solution at 53.4s @@ -20597,288 +20139,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.878D+04 #integrals = 1.761D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6245601201 2.67D-02 9.70D-03 43.9 - 2 -595.6246187557 8.84D-04 6.03D-04 44.0 - 3 -595.6246202625 1.74D-04 1.44D-04 44.1 - 4 -595.6246205039 3.71D-05 3.11D-05 44.1 - 5 -595.6246209446 4.42D-06 3.10D-06 44.2 - 6 -595.6246207168 1.83D-06 9.11D-07 44.3 - 7 -595.6246208341 5.29D-07 3.35D-07 44.3 + 1 -595.6253538903 2.40D-02 8.89D-03 53.5 + 2 -595.6254003622 7.69D-04 5.18D-04 53.6 + 3 -595.6254005685 1.57D-04 1.31D-04 53.8 + 4 -595.6254005770 3.49D-05 2.96D-05 54.1 + 5 -595.6254005761 7.75D-06 6.59D-06 54.2 + 6 -595.6254005834 1.71D-06 1.45D-06 54.4 + 7 -595.6254005848 3.73D-07 3.08D-07 54.5 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6246208341 - (electrostatic) solvation energy = 595.6246208341 (******** kcal/mol) + sol phase energy = -595.6254005848 + (electrostatic) solvation energy = 595.6254005848 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.624620834052 - One-electron energy = -1001.537407686914 - Two-electron energy = 318.752022832578 - Nuclear repulsion energy = 80.764069769403 - COSMO energy = 6.396694250881 + Total SCF energy = -595.625400584791 + One-electron energy = -1001.627233504350 + Two-electron energy = 318.765650314110 + Nuclear repulsion energy = 80.777831773218 + COSMO energy = 6.458350832231 - Time for solution = 0.6s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -104.0442 - 2 -25.8179 - 3 -11.2376 - 4 -10.4341 - 5 -7.8975 - 6 -7.8955 - 7 -7.8955 - 8 -1.2455 - 9 -1.0374 - 10 -0.9385 - 11 -0.6527 - 12 -0.6202 - 13 -0.4347 - 14 -0.4146 - 15 -0.4131 - 16 -0.3532 - 17 -0.3508 - 18 -0.3337 - 19 0.1113 - 20 0.3041 - 21 0.3459 - 22 0.4857 - 23 0.7313 - 24 0.8099 - 25 0.8206 - 26 0.8940 - 27 0.9310 - 28 0.9354 + 1 -104.0457 + 2 -25.8203 + 3 -11.2387 + 4 -10.4356 + 5 -7.8990 + 6 -7.8970 + 7 -7.8970 + 8 -1.2481 + 9 -1.0389 + 10 -0.9398 + 11 -0.6540 + 12 -0.6211 + 13 -0.4362 + 14 -0.4161 + 15 -0.4149 + 16 -0.3558 + 17 -0.3533 + 18 -0.3362 + 19 0.1101 + 20 0.3034 + 21 0.3451 + 22 0.4846 + 23 0.7299 + 24 0.8087 + 25 0.8191 + 26 0.8923 + 27 0.9303 + 28 0.9343 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.245545D+00 + Vector 8 Occ=2.000000D+00 E=-1.248100D+00 MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.823792 2 F s 10 -0.252412 2 F s - 11 0.229374 2 F s + 15 0.823876 2 F s 10 -0.252421 2 F s + 11 0.229349 2 F s - Vector 9 Occ=2.000000D+00 E=-1.037426D+00 + Vector 9 Occ=2.000000D+00 E=-1.038930D+00 MO Center= 1.8D-01, -6.6D-01, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.468307 6 Cl s 34 0.409842 6 Cl s - 26 -0.378080 6 Cl s 6 0.358760 1 C s + 30 0.468914 6 Cl s 34 0.410906 6 Cl s + 26 -0.378696 6 Cl s 6 0.357398 1 C s - Vector 10 Occ=2.000000D+00 E=-9.385179D-01 - MO Center= -1.9D-02, 4.8D-02, -4.9D-02, r^2= 2.3D+00 + Vector 10 Occ=2.000000D+00 E=-9.398147D-01 + MO Center= -2.2D-02, 5.3D-02, -5.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.531629 1 C s 34 -0.361323 6 Cl s - 30 -0.328979 6 Cl s 26 0.276624 6 Cl s - 2 0.194539 1 C s 1 -0.179345 1 C s + 6 0.532511 1 C s 34 -0.360255 6 Cl s + 30 -0.327960 6 Cl s 26 0.275758 6 Cl s + 2 0.194844 1 C s 1 -0.179635 1 C s - Vector 11 Occ=2.000000D+00 E=-6.526814D-01 - MO Center= -1.7D-01, 8.3D-01, -1.2D-01, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.539786D-01 + MO Center= -1.7D-01, 8.2D-01, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.334034 1 C pz 9 0.256401 1 C pz - 19 0.256002 3 H s 4 0.192150 1 C py - 3 0.177399 1 C px + 5 0.332684 1 C pz 19 0.256111 3 H s + 9 0.254729 1 C pz 4 0.192602 1 C py + 3 0.179594 1 C px - Vector 12 Occ=2.000000D+00 E=-6.201758D-01 + Vector 12 Occ=2.000000D+00 E=-6.210875D-01 MO Center= -3.0D-01, 5.8D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.346074 1 C px 7 0.258370 1 C px - 21 0.232537 4 H s 23 -0.225891 5 H s - 5 -0.208820 1 C pz 22 0.164093 4 H s - 24 -0.159753 5 H s 9 -0.156349 1 C pz + 3 0.345038 1 C px 7 0.256296 1 C px + 21 0.233519 4 H s 23 -0.225016 5 H s + 5 -0.210877 1 C pz 22 0.164022 4 H s + 24 -0.160448 5 H s 9 -0.158872 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.347250D-01 + Vector 13 Occ=2.000000D+00 E=-4.362395D-01 MO Center= 2.7D-01, -8.3D-01, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.481030 6 Cl py 36 0.444982 6 Cl py - 28 -0.228640 6 Cl py 8 -0.172971 1 C py + 32 0.480818 6 Cl py 36 0.444367 6 Cl py + 28 -0.228505 6 Cl py 8 -0.172882 1 C py - Vector 14 Occ=2.000000D+00 E=-4.146278D-01 + Vector 14 Occ=2.000000D+00 E=-4.161039D-01 MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.488505 6 Cl pz 37 0.469722 6 Cl pz - 31 0.268130 6 Cl px 35 0.258072 6 Cl px - 29 -0.229192 6 Cl pz 32 0.150303 6 Cl py + 33 0.516518 6 Cl pz 37 0.496562 6 Cl pz + 29 -0.242312 6 Cl pz 31 0.214199 6 Cl px + 35 0.205778 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.130687D-01 + Vector 15 Occ=2.000000D+00 E=-4.149257D-01 MO Center= 3.8D-01, -1.3D+00, 3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.497643 6 Cl px 35 0.478194 6 Cl px - 33 -0.289969 6 Cl pz 37 -0.278446 6 Cl pz - 27 -0.233232 6 Cl px + 31 0.522585 6 Cl px 35 0.502622 6 Cl px + 27 -0.244978 6 Cl px 33 -0.236607 6 Cl pz + 37 -0.227687 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.531580D-01 + Vector 16 Occ=2.000000D+00 E=-3.557756D-01 MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.559345 2 F px 12 0.444406 2 F px - 18 -0.308340 2 F pz 14 -0.245119 2 F pz + 16 0.567593 2 F px 12 0.450781 2 F px + 18 -0.293834 2 F pz 14 -0.233675 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.507588D-01 + Vector 17 Occ=2.000000D+00 E=-3.533234D-01 MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.507702 2 F pz 14 0.400411 2 F pz - 16 0.310362 2 F px 12 0.246029 2 F px - 17 -0.224231 2 F py 20 0.188285 3 H s - 13 -0.186448 2 F py + 18 0.516139 2 F pz 14 0.407072 2 F pz + 16 0.295762 2 F px 12 0.234341 2 F px + 17 -0.224899 2 F py 13 -0.186936 2 F py + 20 0.187281 3 H s - Vector 18 Occ=2.000000D+00 E=-3.337481D-01 + Vector 18 Occ=2.000000D+00 E=-3.362405D-01 MO Center= 1.6D-01, 2.6D+00, 8.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.546232 2 F py 13 0.443759 2 F py - 6 0.279417 1 C s 20 -0.264633 3 H s - 18 0.228483 2 F pz 14 0.183544 2 F pz - 9 0.167976 1 C pz 36 -0.152976 6 Cl py + 17 0.546404 2 F py 13 0.443891 2 F py + 6 0.279100 1 C s 20 -0.264183 3 H s + 18 0.228566 2 F pz 14 0.183623 2 F pz + 9 0.167523 1 C pz 36 -0.153339 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.113041D-01 + Vector 19 Occ=0.000000D+00 E= 1.100723D-01 MO Center= -9.8D-02, 3.3D-01, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.743960 1 C py 36 0.454944 6 Cl py - 4 0.377847 1 C py 32 0.248599 6 Cl py - 7 -0.217308 1 C px 9 -0.210422 1 C pz - 6 -0.208680 1 C s 34 0.206166 6 Cl s + 8 0.744916 1 C py 36 0.455288 6 Cl py + 4 0.377502 1 C py 32 0.248462 6 Cl py + 7 -0.217734 1 C px 6 -0.209804 1 C s + 9 -0.209282 1 C pz 34 0.206926 6 Cl s - Vector 20 Occ=0.000000D+00 E= 3.040801D-01 + Vector 20 Occ=0.000000D+00 E= 3.033778D-01 MO Center= -4.7D-01, 4.9D-01, -7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.068571 1 C s 22 -1.387138 4 H s - 24 -1.392751 5 H s 9 -0.602023 1 C pz - 7 -0.314702 1 C px 8 -0.240943 1 C py - 20 -0.185965 3 H s + 6 2.069684 1 C s 24 -1.394078 5 H s + 22 -1.384353 4 H s 9 -0.600498 1 C pz + 7 -0.314020 1 C px 8 -0.240412 1 C py + 20 -0.187985 3 H s - Vector 21 Occ=0.000000D+00 E= 3.459093D-01 + Vector 21 Occ=0.000000D+00 E= 3.451317D-01 MO Center= -4.6D-01, 5.1D-01, -7.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.549253 4 H s 24 -1.546502 5 H s - 7 -1.249470 1 C px 9 0.722345 1 C pz - 3 -0.254496 1 C px 8 -0.164898 1 C py + 22 1.549023 4 H s 24 -1.545942 5 H s + 7 -1.248972 1 C px 9 0.721775 1 C pz + 3 -0.254701 1 C px 8 -0.164949 1 C py - Vector 22 Occ=0.000000D+00 E= 4.856606D-01 + Vector 22 Occ=0.000000D+00 E= 4.845944D-01 MO Center= 1.9D-01, 1.2D+00, 5.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.740516 3 H s 6 -1.393526 1 C s - 9 -1.303956 1 C pz 8 -0.853517 1 C py - 7 -0.648269 1 C px 24 -0.437886 5 H s - 22 -0.412219 4 H s 15 -0.323100 2 F s - 17 0.306518 2 F py 5 -0.176205 1 C pz + 20 2.744709 3 H s 6 -1.396617 1 C s + 9 -1.305243 1 C pz 8 -0.853941 1 C py + 7 -0.649819 1 C px 24 -0.440201 5 H s + 22 -0.411556 4 H s 15 -0.322694 2 F s + 17 0.305950 2 F py 5 -0.175839 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.312707D-01 + Vector 23 Occ=0.000000D+00 E= 7.298541D-01 MO Center= 4.9D-01, -1.6D+00, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.713290 6 Cl s 34 -1.626091 6 Cl s - 26 -0.398211 6 Cl s 32 -0.395948 6 Cl py - 36 0.323422 6 Cl py 6 -0.276613 1 C s - 20 0.163537 3 H s + 30 1.714567 6 Cl s 34 -1.627813 6 Cl s + 26 -0.398427 6 Cl s 32 -0.394612 6 Cl py + 36 0.321675 6 Cl py 6 -0.277189 1 C s + 20 0.164523 3 H s - Vector 24 Occ=0.000000D+00 E= 8.098535D-01 - MO Center= 2.1D-01, -7.9D-01, 1.9D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.086900D-01 + MO Center= 2.1D-01, -8.0D-01, 1.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.851636 6 Cl pz 37 -0.735450 6 Cl pz - 9 -0.631701 1 C pz 32 0.503404 6 Cl py - 36 -0.480043 6 Cl py 8 -0.434680 1 C py - 31 0.352413 6 Cl px 19 0.345675 3 H s - 35 -0.297557 6 Cl px 20 0.274632 3 H s + 33 0.866286 6 Cl pz 37 -0.748813 6 Cl pz + 9 -0.637191 1 C pz 32 0.499672 6 Cl py + 36 -0.477154 6 Cl py 8 -0.432345 1 C py + 19 0.344296 3 H s 31 0.323742 6 Cl px + 20 0.274735 3 H s 5 0.270772 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.205897D-01 - MO Center= 2.9D-01, -9.1D-01, 2.7D-01, r^2= 2.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.190905D-01 + MO Center= 3.0D-01, -9.2D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.970292 6 Cl px 35 -0.871548 6 Cl px - 7 -0.522246 1 C px 33 -0.494064 6 Cl pz - 37 0.447184 6 Cl pz 27 -0.282204 6 Cl px - 23 -0.254087 5 H s 3 0.252739 1 C px - 9 0.253308 1 C pz 21 0.247795 4 H s + 31 0.984862 6 Cl px 35 -0.885189 6 Cl px + 7 -0.523999 1 C px 33 -0.469051 6 Cl pz + 37 0.425705 6 Cl pz 27 -0.286409 6 Cl px + 23 -0.255136 5 H s 3 0.251685 1 C px + 21 0.239877 4 H s 9 0.228424 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.939638D-01 - MO Center= 1.3D-01, -5.8D-01, 8.5D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 8.922548D-01 + MO Center= 1.3D-01, -5.8D-01, 8.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.057807 6 Cl py 34 0.854478 6 Cl s - 8 0.826309 1 C py 32 -0.817810 6 Cl py - 30 -0.653869 6 Cl s 37 -0.586557 6 Cl pz - 33 0.497685 6 Cl pz 35 -0.483590 6 Cl px - 31 0.402403 6 Cl px 4 -0.365820 1 C py + 36 1.058949 6 Cl py 34 0.852786 6 Cl s + 8 0.826386 1 C py 32 -0.818450 6 Cl py + 30 -0.651568 6 Cl s 37 -0.592612 6 Cl pz + 33 0.503121 6 Cl pz 35 -0.475970 6 Cl px + 31 0.395316 6 Cl px 4 -0.366492 1 C py - Vector 27 Occ=0.000000D+00 E= 9.310175D-01 - MO Center= -1.2D-02, 3.2D-01, -1.7D-02, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.302594D-01 + MO Center= -3.0D-02, 3.3D-01, -8.0D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.231260 1 C px 3 -0.636232 1 C px - 35 -0.614915 6 Cl px 9 -0.551158 1 C pz - 31 0.504302 6 Cl px 23 0.458914 5 H s - 21 -0.402768 4 H s 37 0.306006 6 Cl pz - 5 0.293062 1 C pz 33 -0.252638 6 Cl pz + 7 1.199989 1 C px 9 -0.626047 1 C pz + 3 -0.620216 1 C px 35 -0.603065 6 Cl px + 31 0.492349 6 Cl px 23 0.446374 5 H s + 21 -0.421572 4 H s 5 0.329952 1 C pz + 37 0.329267 6 Cl pz 33 -0.271769 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.354233D-01 - MO Center= -1.2D-01, 5.7D-02, -1.6D-01, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 9.343294D-01 + MO Center= -1.0D-01, 6.1D-02, -1.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.311861 1 C pz 5 -0.630598 1 C pz - 7 0.569527 1 C px 37 -0.559913 6 Cl pz - 36 -0.526414 6 Cl py 33 0.470571 6 Cl pz - 32 0.412637 6 Cl py 8 0.397587 1 C py - 19 -0.386664 3 H s 21 0.299061 4 H s + 9 1.278245 1 C pz 7 0.641731 1 C px + 5 -0.611758 1 C pz 37 -0.538630 6 Cl pz + 36 -0.534855 6 Cl py 33 0.452332 6 Cl pz + 32 0.419555 6 Cl py 8 0.409191 1 C py + 19 -0.388919 3 H s 3 -0.313869 1 C px center of mass -------------- - x = 0.36594142 y = 0.49548923 z = 0.73528083 + x = 0.36609744 y = 0.49612288 z = 0.73513263 moments of inertia (a.u.) ------------------ - 862.140822782739 55.466442030830 -12.735639586871 - 55.466442030830 68.649457904945 -86.156081770558 - -12.735639586871 -86.156081770558 833.081292491401 + 861.911266431163 55.544772843197 -12.728162245535 + 55.544772843197 68.623339210947 -86.134606215893 + -12.728162245535 -86.134606215893 832.935256596415 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.48 1.99 0.42 1.49 1.18 1.39 + 1 C 6 6.47 1.99 0.42 1.49 1.18 1.39 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 3 H 1 0.66 0.50 0.17 4 H 1 0.71 0.48 0.23 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.61 2.00 1.96 5.91 1.08 2.94 0.94 2.78 + 6 Cl 17 17.61 2.00 1.96 5.91 1.08 2.95 0.94 2.78 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -20887,19 +20417,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.015680 0.000000 11.364657 - 1 0 1 0 -2.343113 0.000000 17.709363 - 1 0 0 1 -2.343224 0.000000 23.195918 + 1 1 0 0 -1.011936 0.000000 11.369943 + 1 0 1 0 -2.347707 0.000000 17.729797 + 1 0 0 1 -2.344440 0.000000 23.191260 - 2 2 0 0 -19.582414 0.000000 17.106030 - 2 1 1 0 -0.360163 0.000000 -21.640780 - 2 1 0 1 -0.808650 0.000000 15.264184 - 2 0 2 0 -49.012100 0.000000 400.530197 - 2 0 1 1 -7.498258 0.000000 51.221790 - 2 0 0 2 -22.248889 0.000000 44.285251 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.584971 0.000000 17.123617 + 2 1 1 0 -0.354142 0.000000 -21.668359 + 2 1 0 1 -0.809016 0.000000 15.261771 + 2 0 2 0 -49.034601 0.000000 400.462178 + 2 0 1 1 -7.504495 0.000000 51.224229 + 2 0 0 2 -22.246225 0.000000 44.249759 NWChem Gradients Module ----------------------- @@ -20916,42 +20443,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.413311 1.323084 -0.488300 0.023889 0.103535 0.067034 - 2 F 0.299672 5.477756 1.768952 0.000204 0.005034 0.001718 - 3 H 0.256907 2.308116 0.895518 -0.036578 -0.073637 -0.081785 - 4 H 0.570921 1.162154 -2.227223 -0.002376 -0.010962 0.009273 - 5 H -2.336407 0.771914 -0.563131 0.012281 -0.010274 0.001001 - 6 Cl 0.744474 -2.574772 0.711764 0.002580 -0.013695 0.002759 + 1 C -0.413957 1.322949 -0.487433 0.028382 0.102340 0.070560 + 2 F 0.299464 5.478147 1.768292 0.000302 0.003822 0.001690 + 3 H 0.256608 2.306816 0.894750 -0.037268 -0.073666 -0.082970 + 4 H 0.571258 1.162273 -2.226760 -0.003558 -0.010777 0.008703 + 5 H -2.336226 0.771715 -0.562799 0.012104 -0.009683 0.001191 + 6 Cl 0.745110 -2.573648 0.711532 0.000038 -0.012035 0.000826 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 7 - neb: final energy -595.62462083405171 + neb: final energy -595.62540058479101 neb: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.43773814 1.16849508 -0.56382254 2.000 + 2 0.46039368 5.56552565 2.06727043 1.720 + 3 0.15795670 2.38259930 0.75026621 1.300 + 4 0.53209629 1.06038931 -2.32229488 1.300 + 5 -2.38210413 0.67343045 -0.66394395 1.300 + 6 0.79165211 -2.38218836 0.83010569 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 6, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 104.601 angstrom**2 + molecular volume = 64.664 angstrom**3 + G(cav/disp) = 1.383 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -20960,31 +20513,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.43586811 1.16566256 -0.55825188 2.000 - 2 0.45986065 5.56443042 2.06735152 1.720 - 3 0.15833752 2.38371817 0.75106536 1.300 - 4 0.53240636 1.05986199 -2.32282545 1.300 - 5 -2.38455553 0.67578563 -0.66874788 1.300 - 6 0.79207563 -2.38120734 0.82898928 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 193 ) 193 - 2 ( 28, 480 ) 480 - 3 ( 3, 4 ) 4 - 4 ( 13, 157 ) 157 - 5 ( 14, 149 ) 149 - 6 ( 26, 455 ) 455 - number of -cosmo- surface points = 107 - molecular surface = 90.872 angstrom**2 - molecular volume = 56.204 angstrom**3 - G(cav/disp) = 1.314 kcal/mol ...... end of -cosmo- initialization ...... @@ -21020,7 +20548,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 45.7s + Forming initial guess at 54.7s Loading old vectors from job with title : @@ -21028,7 +20556,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 45.7s + Starting SCF solution at 54.7s @@ -21041,280 +20569,268 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.833D+04 #integrals = 1.748D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6390796971 2.80D-02 9.41D-03 45.0 - 2 -595.6391702657 1.97D-03 1.64D-03 45.1 - 3 -595.6391722655 4.23D-04 3.67D-04 45.2 - 4 -595.6391726967 9.30D-05 8.18D-05 45.2 - 5 -595.6391728978 1.99D-05 1.75D-05 45.3 - 6 -595.6391728794 4.68D-06 4.13D-06 45.4 - 7 -595.6391729199 1.24D-07 4.34D-08 45.5 + 1 -595.6392845578 2.20D-02 8.83D-03 54.7 + 2 -595.6393228588 7.10D-04 5.68D-04 54.8 + 3 -595.6393230227 1.51D-04 1.33D-04 55.1 + 4 -595.6393230341 3.40D-05 3.02D-05 55.3 + 5 -595.6393230309 7.65D-06 6.79D-06 55.5 + 6 -595.6393230345 1.73D-06 1.54D-06 55.6 + 7 -595.6393230333 3.87D-07 3.39D-07 55.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6391729199 - (electrostatic) solvation energy = 595.6391729199 (******** kcal/mol) + sol phase energy = -595.6393230333 + (electrostatic) solvation energy = 595.6393230333 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.639172919909 - One-electron energy = -1002.335267905427 - Two-electron energy = 319.068598220146 - Nuclear repulsion energy = 81.207793721217 - COSMO energy = 6.419703044154 + Total SCF energy = -595.639323033340 + One-electron energy = -1002.314304294626 + Two-electron energy = 319.038493599770 + Nuclear repulsion energy = 81.171474635248 + COSMO energy = 6.465013026268 - Time for solution = 0.6s + Time for solution = 1.1s Final eigenvalues ----------------- 1 - 1 -104.0615 - 2 -25.8096 - 3 -11.2299 - 4 -10.4523 - 5 -7.9158 - 6 -7.9133 - 7 -7.9133 - 8 -1.2368 - 9 -1.0584 - 10 -0.9303 - 11 -0.6367 - 12 -0.6129 - 13 -0.4552 - 14 -0.4262 - 15 -0.4241 - 16 -0.3463 - 17 -0.3456 - 18 -0.3307 - 19 0.1289 - 20 0.3045 - 21 0.3438 - 22 0.4910 - 23 0.7297 - 24 0.8075 - 25 0.8150 - 26 0.8768 - 27 0.9368 - 28 0.9419 + 1 -104.0626 + 2 -25.8102 + 3 -11.2311 + 4 -10.4533 + 5 -7.9168 + 6 -7.9143 + 7 -7.9143 + 8 -1.2375 + 9 -1.0595 + 10 -0.9320 + 11 -0.6376 + 12 -0.6157 + 13 -0.4558 + 14 -0.4274 + 15 -0.4256 + 16 -0.3472 + 17 -0.3464 + 18 -0.3314 + 19 0.1270 + 20 0.3040 + 21 0.3437 + 22 0.4897 + 23 0.7284 + 24 0.8062 + 25 0.8133 + 26 0.8759 + 27 0.9347 + 28 0.9397 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.236777D+00 + Vector 8 Occ=2.000000D+00 E=-1.237494D+00 MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.826131 2 F s 10 -0.252891 2 F s - 11 0.229495 2 F s + 15 0.826254 2 F s 10 -0.252904 2 F s + 11 0.229472 2 F s - Vector 9 Occ=2.000000D+00 E=-1.058357D+00 + Vector 9 Occ=2.000000D+00 E=-1.059459D+00 MO Center= 2.2D-01, -6.9D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.488621 6 Cl s 34 0.413486 6 Cl s - 26 -0.391894 6 Cl s 6 0.339796 1 C s + 30 0.487981 6 Cl s 34 0.413629 6 Cl s + 26 -0.391548 6 Cl s 6 0.340134 1 C s - Vector 10 Occ=2.000000D+00 E=-9.303229D-01 - MO Center= -6.2D-02, 1.2D-01, -1.0D-01, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.319595D-01 + MO Center= -6.1D-02, 1.2D-01, -1.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.561031 1 C s 34 -0.344504 6 Cl s - 30 -0.308762 6 Cl s 26 0.257736 6 Cl s - 2 0.191619 1 C s 1 -0.183628 1 C s + 6 0.560713 1 C s 34 -0.345050 6 Cl s + 30 -0.309299 6 Cl s 26 0.258239 6 Cl s + 2 0.191805 1 C s 1 -0.183627 1 C s - Vector 11 Occ=2.000000D+00 E=-6.366865D-01 + Vector 11 Occ=2.000000D+00 E=-6.376274D-01 MO Center= -1.8D-01, 7.5D-01, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.310014 1 C pz 19 0.252064 3 H s - 9 0.248876 1 C pz 4 0.217043 1 C py - 8 0.172029 1 C py 3 0.167598 1 C px + 5 0.312806 1 C pz 9 0.251116 1 C pz + 19 0.252231 3 H s 4 0.216894 1 C py + 8 0.172294 1 C py 3 0.163853 1 C px - Vector 12 Occ=2.000000D+00 E=-6.129304D-01 - MO Center= -3.0D-01, 4.9D-01, -4.9D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.157137D-01 + MO Center= -3.1D-01, 4.9D-01, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.336421 1 C px 7 0.259946 1 C px - 21 0.229821 4 H s 23 -0.218473 5 H s - 5 -0.208586 1 C pz 22 0.164880 4 H s - 9 -0.162616 1 C pz 24 -0.158967 5 H s + 3 0.338755 1 C px 7 0.260984 1 C px + 21 0.228827 4 H s 23 -0.220587 5 H s + 5 -0.205485 1 C pz 22 0.163141 4 H s + 9 -0.159929 1 C pz 24 -0.158784 5 H s - Vector 13 Occ=2.000000D+00 E=-4.551814D-01 - MO Center= 2.7D-01, -7.9D-01, 2.7D-01, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-4.558250D-01 + MO Center= 2.7D-01, -7.9D-01, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.462177 6 Cl py 36 0.400889 6 Cl py - 28 -0.218968 6 Cl py 8 -0.186745 1 C py - 4 -0.163313 1 C py + 32 0.462189 6 Cl py 36 0.401824 6 Cl py + 28 -0.218981 6 Cl py 8 -0.185897 1 C py + 4 -0.162300 1 C py - Vector 14 Occ=2.000000D+00 E=-4.262195D-01 - MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-4.273741D-01 + MO Center= 4.1D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.463921 6 Cl pz 37 0.434229 6 Cl pz - 31 0.276284 6 Cl px 35 0.258975 6 Cl px - 32 0.220206 6 Cl py 29 -0.216359 6 Cl pz - 36 0.206222 6 Cl py + 33 0.485452 6 Cl pz 37 0.454905 6 Cl pz + 31 0.238355 6 Cl px 29 -0.226432 6 Cl pz + 35 0.223427 6 Cl px 32 0.217952 6 Cl py + 36 0.203781 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.241437D-01 - MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-4.256308D-01 + MO Center= 3.9D-01, -1.2D+00, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.489128 6 Cl px 35 0.458447 6 Cl px - 33 -0.314661 6 Cl pz 37 -0.294354 6 Cl pz - 27 -0.227884 6 Cl px + 31 0.509027 6 Cl px 35 0.477512 6 Cl px + 33 -0.278000 6 Cl pz 37 -0.260761 6 Cl pz + 27 -0.237228 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.463164D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.471897D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631973 2 F px 12 0.500734 2 F px + 16 0.587170 2 F px 12 0.465227 2 F px + 18 -0.261171 2 F pz 14 -0.207220 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.456335D-01 + Vector 17 Occ=2.000000D+00 E=-3.463944D-01 MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.581403 2 F pz 14 0.459476 2 F pz - 17 -0.251799 2 F py 13 -0.202794 2 F py + 18 0.534985 2 F pz 14 0.422443 2 F pz + 16 0.259556 2 F px 17 -0.245958 2 F py + 12 0.205209 2 F px 13 -0.198302 2 F py - Vector 18 Occ=2.000000D+00 E=-3.307492D-01 + Vector 18 Occ=2.000000D+00 E=-3.314081D-01 MO Center= 2.3D-01, 2.7D+00, 1.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.545187 2 F py 13 0.444323 2 F py - 20 -0.340779 3 H s 6 0.314366 1 C s - 18 0.232200 2 F pz 14 0.189640 2 F pz - 9 0.177576 1 C pz + 17 0.545707 2 F py 13 0.444749 2 F py + 20 -0.339428 3 H s 6 0.313228 1 C s + 18 0.231683 2 F pz 14 0.189208 2 F pz + 9 0.177261 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.288962D-01 - MO Center= -5.2D-02, 1.0D-01, -9.3D-02, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E= 1.270268D-01 + MO Center= -5.4D-02, 1.1D-01, -9.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.762559 1 C py 36 0.547967 6 Cl py - 6 -0.425700 1 C s 4 0.341422 1 C py - 34 0.305099 6 Cl s 9 -0.274890 1 C pz - 32 0.265371 6 Cl py 7 -0.254068 1 C px - 37 -0.208453 6 Cl pz 35 -0.185472 6 Cl px + 8 0.760600 1 C py 36 0.544209 6 Cl py + 6 -0.419026 1 C s 4 0.341884 1 C py + 34 0.302140 6 Cl s 9 -0.275831 1 C pz + 32 0.264675 6 Cl py 7 -0.255151 1 C px + 37 -0.207714 6 Cl pz 35 -0.184001 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.045067D-01 - MO Center= -5.1D-01, 4.4D-01, -7.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.039706D-01 + MO Center= -4.9D-01, 4.4D-01, -7.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.042577 1 C s 24 -1.405185 5 H s - 22 -1.359787 4 H s 9 -0.633552 1 C pz - 7 -0.359339 1 C px 20 -0.176931 3 H s - 8 -0.175115 1 C py 30 0.156118 6 Cl s + 6 2.050042 1 C s 24 -1.391811 5 H s + 22 -1.377697 4 H s 9 -0.635606 1 C pz + 7 -0.344676 1 C px 8 -0.177783 1 C py + 20 -0.178391 3 H s 30 0.157109 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.438218D-01 - MO Center= -4.6D-01, 4.6D-01, -7.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.436931D-01 + MO Center= -4.7D-01, 4.6D-01, -7.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.551064 4 H s 24 -1.514114 5 H s - 7 -1.249057 1 C px 9 0.724840 1 C pz - 3 -0.249221 1 C px 8 -0.159531 1 C py + 22 1.546072 4 H s 24 -1.534837 5 H s + 7 -1.257245 1 C px 9 0.723643 1 C pz + 3 -0.249447 1 C px 8 -0.164099 1 C py - Vector 22 Occ=0.000000D+00 E= 4.909979D-01 + Vector 22 Occ=0.000000D+00 E= 4.896553D-01 MO Center= 1.2D-01, 1.2D+00, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.527176 3 H s 6 -1.256223 1 C s - 9 -1.150433 1 C pz 8 -0.935625 1 C py - 7 -0.545478 1 C px 24 -0.402807 5 H s - 22 -0.376995 4 H s 15 -0.294277 2 F s - 17 0.295445 2 F py 5 -0.179724 1 C pz + 20 2.522146 3 H s 6 -1.249389 1 C s + 9 -1.152866 1 C pz 8 -0.931330 1 C py + 7 -0.544439 1 C px 24 -0.401276 5 H s + 22 -0.380515 4 H s 17 0.294569 2 F py + 15 -0.293086 2 F s 5 -0.179366 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.296716D-01 + Vector 23 Occ=0.000000D+00 E= 7.283917D-01 MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.697047 6 Cl s 34 -1.645917 6 Cl s - 32 -0.425534 6 Cl py 26 -0.388709 6 Cl s - 36 0.318820 6 Cl py 6 -0.234357 1 C s - 8 -0.185479 1 C py 33 0.183681 6 Cl pz - 20 0.160920 3 H s 31 0.155213 6 Cl px + 30 1.698532 6 Cl s 34 -1.646368 6 Cl s + 32 -0.424003 6 Cl py 26 -0.389188 6 Cl s + 36 0.318340 6 Cl py 6 -0.237117 1 C s + 8 -0.183464 1 C py 33 0.179271 6 Cl pz + 20 0.161380 3 H s 31 0.156050 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.075261D-01 + Vector 24 Occ=0.000000D+00 E= 8.062475D-01 MO Center= 2.8D-01, -8.5D-01, 2.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.851893 6 Cl pz 37 -0.737365 6 Cl pz - 32 0.588982 6 Cl py 36 -0.573279 6 Cl py - 9 -0.445202 1 C pz 8 -0.412500 1 C py - 31 0.363102 6 Cl px 19 0.312678 3 H s - 35 -0.305461 6 Cl px 29 -0.248061 6 Cl pz + 33 0.871667 6 Cl pz 37 -0.756183 6 Cl pz + 32 0.577253 6 Cl py 36 -0.559721 6 Cl py + 9 -0.457651 1 C pz 8 -0.405647 1 C py + 31 0.330699 6 Cl px 19 0.311339 3 H s + 35 -0.277125 6 Cl px 29 -0.253808 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.149828D-01 - MO Center= 3.3D-01, -9.5D-01, 3.4D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 8.133382D-01 + MO Center= 3.3D-01, -9.4D-01, 3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.995086 6 Cl px 35 -0.903187 6 Cl px - 33 -0.519721 6 Cl pz 37 0.473066 6 Cl pz - 7 -0.402485 1 C px 27 -0.288305 6 Cl px - 23 -0.229138 5 H s 21 0.222640 4 H s - 3 0.215778 1 C px 9 0.206413 1 C pz + 31 1.002930 6 Cl px 35 -0.907823 6 Cl px + 33 -0.493960 6 Cl pz 37 0.451666 6 Cl pz + 7 -0.413949 1 C px 27 -0.290674 6 Cl px + 23 -0.231753 5 H s 21 0.220857 4 H s + 3 0.218681 1 C px 9 0.197265 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.767542D-01 - MO Center= 1.4D-01, -5.4D-01, 9.9D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 8.758794D-01 + MO Center= 1.4D-01, -5.4D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.100372 6 Cl py 34 1.059896 6 Cl s - 8 0.945247 1 C py 32 -0.763850 6 Cl py - 30 -0.746408 6 Cl s 37 -0.680430 6 Cl pz - 33 0.527646 6 Cl pz 35 -0.516398 6 Cl px - 4 -0.393045 1 C py 31 0.388256 6 Cl px + 36 1.104060 6 Cl py 34 1.055111 6 Cl s + 8 0.940983 1 C py 32 -0.769691 6 Cl py + 30 -0.744181 6 Cl s 37 -0.667291 6 Cl pz + 35 -0.524215 6 Cl px 33 0.515678 6 Cl pz + 31 0.396519 6 Cl px 4 -0.392278 1 C py - Vector 27 Occ=0.000000D+00 E= 9.368482D-01 - MO Center= -6.6D-02, 3.5D-01, -3.8D-02, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.347464D-01 + MO Center= -5.8D-02, 3.5D-01, -4.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.208779 1 C px 9 -0.705061 1 C pz - 3 -0.627342 1 C px 35 -0.582889 6 Cl px - 21 -0.451282 4 H s 23 0.447525 5 H s - 31 0.432038 6 Cl px 5 0.367589 1 C pz - 37 0.336730 6 Cl pz 33 -0.252809 6 Cl pz + 7 1.228571 1 C px 9 -0.677705 1 C pz + 3 -0.633766 1 C px 35 -0.584897 6 Cl px + 23 0.454335 5 H s 21 -0.443410 4 H s + 31 0.434867 6 Cl px 5 0.351888 1 C pz + 37 0.330640 6 Cl pz 33 -0.248908 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.418837D-01 - MO Center= -1.1D-01, 1.0D-01, -2.2D-01, r^2= 2.9D+00 + Vector 28 Occ=0.000000D+00 E= 9.396903D-01 + MO Center= -1.2D-01, 9.9D-02, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.261374 1 C pz 7 0.677332 1 C px - 5 -0.601115 1 C pz 8 0.600098 1 C py - 36 -0.549302 6 Cl py 37 -0.477371 6 Cl pz - 19 -0.436319 3 H s 32 0.403908 6 Cl py - 33 0.359444 6 Cl pz 3 -0.326230 1 C px + 9 1.272239 1 C pz 7 0.641168 1 C px + 5 -0.609269 1 C pz 8 0.597627 1 C py + 36 -0.539016 6 Cl py 37 -0.491925 6 Cl pz + 19 -0.434064 3 H s 32 0.398431 6 Cl py + 33 0.371980 6 Cl pz 3 -0.310597 1 C px center of mass -------------- - x = 0.42755178 y = 0.58829275 z = 0.85965339 + x = 0.42718435 y = 0.58854674 z = 0.85929424 moments of inertia (a.u.) ------------------ - 850.712907385383 41.465139362075 -19.066215855270 - 41.465139362075 86.108057945037 -105.690688927378 - -19.066215855270 -105.690688927378 807.937425089987 + 851.325023825515 41.418529574993 -19.166646173426 + 41.418529574993 86.288818542870 -105.507538779013 + -19.166646173426 -105.507538779013 808.398590771558 Mulliken analysis of the total density -------------------------------------- @@ -21325,8 +20841,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 3 H 1 0.68 0.48 0.20 4 H 1 0.71 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.95 0.92 2.64 + 5 H 1 0.71 0.48 0.24 + 6 Cl 17 17.48 2.00 1.96 5.91 1.09 2.95 0.92 2.65 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -21335,19 +20851,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.080638 0.000000 13.295011 - 1 0 1 0 -3.078104 0.000000 20.712690 - 1 0 0 1 -2.619260 0.000000 27.108962 + 1 1 0 0 -1.087936 0.000000 13.283149 + 1 0 1 0 -3.064585 0.000000 20.719918 + 1 0 0 1 -2.623518 0.000000 27.098323 - 2 2 0 0 -19.650294 0.000000 19.703289 - 2 1 1 0 -1.375627 0.000000 -12.752064 - 2 1 0 1 -1.186518 0.000000 21.655666 - 2 0 2 0 -49.311007 0.000000 390.473218 - 2 0 1 1 -9.334374 0.000000 64.946906 - 2 0 0 2 -23.293138 0.000000 58.424988 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.644761 0.000000 19.693968 + 2 1 1 0 -1.375685 0.000000 -12.731274 + 2 1 0 1 -1.190689 0.000000 21.682706 + 2 0 2 0 -49.346639 0.000000 390.694643 + 2 0 1 1 -9.337644 0.000000 64.857045 + 2 0 0 2 -23.295273 0.000000 58.480896 NWChem Gradients Module ----------------------- @@ -21364,42 +20877,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.435868 1.165663 -0.558252 0.006600 0.088965 0.028704 - 2 F 0.459861 5.564430 2.067352 -0.000493 0.008723 0.001243 - 3 H 0.158338 2.383718 0.751065 -0.019387 -0.063192 -0.050379 - 4 H 0.532406 1.059862 -2.322825 -0.000544 -0.007221 0.005016 - 5 H -2.384556 0.675786 -0.668748 0.010743 -0.009984 0.010950 - 6 Cl 0.792076 -2.381207 0.828989 0.003081 -0.017292 0.004465 + 1 C -0.437738 1.168495 -0.563823 0.011125 0.086336 0.039580 + 2 F 0.460394 5.565526 2.067270 -0.003006 0.005300 -0.001047 + 3 H 0.157957 2.382599 0.750266 -0.018629 -0.062916 -0.048936 + 4 H 0.532096 1.060389 -2.322295 -0.000214 -0.008921 0.006253 + 5 H -2.382104 0.673430 -0.663944 0.008467 -0.006755 0.001719 + 6 Cl 0.791652 -2.382188 0.830106 0.002257 -0.013044 0.002432 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.37 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 - neb: final energy -595.63917291990902 + neb: final energy -595.63932303333979 neb: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46381141 1.02349814 -0.64118229 2.000 + 2 0.62131056 5.65386123 2.36806333 1.720 + 3 0.05970722 2.45144199 0.60426012 1.300 + 4 0.49340891 0.95649811 -2.41883419 1.300 + 5 -2.42821428 0.57388376 -0.76594852 1.300 + 6 0.83985552 -2.19093179 0.95122250 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 113 + molecular surface = 105.663 angstrom**2 + molecular volume = 65.076 angstrom**3 + G(cav/disp) = 1.388 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -21408,4302 +20947,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.46362838 1.02426694 -0.64133456 2.000 - 2 0.62127834 5.65325605 2.36847644 1.720 - 3 0.05968616 2.45247751 0.60447088 1.300 - 4 0.49335492 0.95616309 -2.41931716 1.300 - 5 -2.42831331 0.57374370 -0.76633517 1.300 - 6 0.83987878 -2.19165585 0.95162052 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 29, 503 ) 503 - 3 ( 0, 0 ) 0 - 4 ( 13, 162 ) 162 - 5 ( 14, 156 ) 156 - 6 ( 26, 449 ) 449 - number of -cosmo- surface points = 105 - molecular surface = 92.214 angstrom**2 - molecular volume = 56.904 angstrom**3 - G(cav/disp) = 1.321 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 46.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 46.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.813D+04 #integrals = 1.720D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6476818749 1.31D-02 5.73D-03 46.1 - 2 -595.6476971652 3.54D-04 3.05D-04 46.1 - 3 -595.6476980366 7.11D-05 6.29D-05 46.2 - 4 -595.6476974398 1.01D-05 7.28D-06 46.3 - 5 -595.6476975724 1.63D-06 1.20D-06 46.4 - 6 -595.6476976425 3.53D-07 1.80D-07 46.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6476976425 - (electrostatic) solvation energy = 595.6476976425 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.647697642495 - One-electron energy = -1002.703518753701 - Two-electron energy = 319.200408056010 - Nuclear repulsion energy = 81.451278627396 - COSMO energy = 6.404134427801 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0729 - 2 -25.8036 - 3 -11.2262 - 4 -10.4648 - 5 -7.9285 - 6 -7.9254 - 7 -7.9254 - 8 -1.2298 - 9 -1.0767 - 10 -0.9217 - 11 -0.6194 - 12 -0.6098 - 13 -0.4750 - 14 -0.4330 - 15 -0.4315 - 16 -0.3407 - 17 -0.3405 - 18 -0.3263 - 19 0.1483 - 20 0.3062 - 21 0.3433 - 22 0.4627 - 23 0.7289 - 24 0.8077 - 25 0.8106 - 26 0.8675 - 27 0.9434 - 28 0.9511 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.229801D+00 - MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.829368 2 F s 10 -0.253354 2 F s - 11 0.229456 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.076695D+00 - MO Center= 2.4D-01, -6.7D-01, 2.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.498565 6 Cl s 34 0.408257 6 Cl s - 26 -0.397719 6 Cl s 6 0.330086 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.217461D-01 - MO Center= -9.0D-02, 1.4D-01, -1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.575886 1 C s 34 -0.340716 6 Cl s - 30 -0.299865 6 Cl s 26 0.248798 6 Cl s - 2 0.186539 1 C s 1 -0.184297 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.193881D-01 - MO Center= -1.8D-01, 6.7D-01, -1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.290741 1 C pz 19 0.245664 3 H s - 9 0.243930 1 C pz 4 0.232528 1 C py - 8 0.196662 1 C py 3 0.150722 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.097914D-01 - MO Center= -3.0D-01, 4.0D-01, -5.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.331898 1 C px 7 0.264496 1 C px - 21 0.223909 4 H s 23 -0.214530 5 H s - 5 -0.201760 1 C pz 9 -0.161844 1 C pz - 22 0.160769 4 H s 24 -0.155407 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.749548D-01 - MO Center= 2.6D-01, -7.0D-01, 2.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.429320 6 Cl py 36 0.346568 6 Cl py - 28 -0.202698 6 Cl py 8 -0.196795 1 C py - 33 -0.186826 6 Cl pz 4 -0.180897 1 C py - 31 -0.157826 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.330164D-01 - MO Center= 4.2D-01, -1.0D+00, 4.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.442653 6 Cl pz 37 0.407612 6 Cl pz - 32 0.290620 6 Cl py 36 0.267492 6 Cl py - 31 0.247827 6 Cl px 35 0.228535 6 Cl px - 29 -0.205506 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.315044D-01 - MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.494509 6 Cl px 35 0.456255 6 Cl px - 33 -0.308484 6 Cl pz 37 -0.284267 6 Cl pz - 27 -0.229457 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.407298D-01 - MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.638726 2 F px 12 0.505900 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.405476D-01 - MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.566087 2 F pz 14 0.448130 2 F pz - 17 -0.309112 2 F py 13 -0.245591 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.263398D-01 - MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.521380 2 F py 13 0.421978 2 F py - 20 -0.347654 3 H s 6 0.302560 1 C s - 18 0.285650 2 F pz 14 0.231743 2 F pz - 9 0.161129 1 C pz 8 0.155980 1 C py - - Vector 19 Occ=0.000000D+00 E= 1.483499D-01 - MO Center= -1.3D-02, -3.6D-02, -5.8D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.757358 1 C py 6 -0.641073 1 C s - 36 0.610241 6 Cl py 34 0.404589 6 Cl s - 9 -0.346467 1 C pz 4 0.308241 1 C py - 37 -0.299051 6 Cl pz 7 -0.293755 1 C px - 32 0.263735 6 Cl py 35 -0.244754 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.062125D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.024058 1 C s 24 -1.387171 5 H s - 22 -1.356411 4 H s 9 -0.654827 1 C pz - 7 -0.373627 1 C px 20 -0.206062 3 H s - 30 0.170139 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.432700D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.541948 4 H s 24 -1.514153 5 H s - 7 -1.258323 1 C px 9 0.723135 1 C pz - 3 -0.246906 1 C px 8 -0.163199 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.626662D-01 - MO Center= 4.1D-02, 1.3D+00, 3.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.237575 3 H s 6 -1.040791 1 C s - 9 -0.993314 1 C pz 8 -0.943406 1 C py - 7 -0.445206 1 C px 24 -0.374301 5 H s - 22 -0.364694 4 H s 17 0.242625 2 F py - 15 -0.225624 2 F s 5 -0.175166 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.288545D-01 - MO Center= 5.7D-01, -1.5D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.691560 6 Cl s 34 -1.679193 6 Cl s - 32 -0.429275 6 Cl py 26 -0.382232 6 Cl s - 36 0.290081 6 Cl py 33 0.219225 6 Cl pz - 8 -0.207267 1 C py 31 0.178947 6 Cl px - 6 -0.176912 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.077103D-01 - MO Center= 3.5D-01, -9.1D-01, 3.9D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.862880 6 Cl pz 37 -0.766698 6 Cl pz - 32 0.655524 6 Cl py 36 -0.629874 6 Cl py - 31 0.364459 6 Cl px 35 -0.317388 6 Cl px - 8 -0.298310 1 C py 9 -0.288415 1 C pz - 19 0.260452 3 H s 29 -0.249810 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.105628D-01 - MO Center= 3.6D-01, -9.3D-01, 4.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.009275 6 Cl px 35 -0.924149 6 Cl px - 33 -0.536369 6 Cl pz 37 0.492671 6 Cl pz - 7 -0.314588 1 C px 27 -0.291536 6 Cl px - 23 -0.210054 5 H s 21 0.205682 4 H s - 3 0.186306 1 C px 9 0.169578 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.675234D-01 - MO Center= 2.0D-01, -5.9D-01, 1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.244230 6 Cl s 36 1.188977 6 Cl py - 8 0.932129 1 C py 30 -0.831020 6 Cl s - 32 -0.784633 6 Cl py 37 -0.734576 6 Cl pz - 35 -0.566454 6 Cl px 33 0.517106 6 Cl pz - 31 0.392791 6 Cl px 4 -0.337689 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.434410D-01 - MO Center= -8.8D-02, 3.6D-01, -8.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.250198 1 C px 9 -0.730446 1 C pz - 3 -0.644403 1 C px 35 -0.569680 6 Cl px - 21 -0.463583 4 H s 23 0.458422 5 H s - 31 0.383321 6 Cl px 5 0.374411 1 C pz - 37 0.331366 6 Cl pz 33 -0.224773 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.510859D-01 - MO Center= -1.6D-01, 1.4D-01, -3.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.213746 1 C pz 8 0.789521 1 C py - 7 0.618273 1 C px 5 -0.596491 1 C pz - 19 -0.479907 3 H s 36 -0.474967 6 Cl py - 37 -0.460614 6 Cl pz 4 -0.369014 1 C py - 32 0.323139 6 Cl py 3 -0.305847 1 C px - - - center of mass - -------------- - x = 0.48875269 y = 0.68223496 z = 0.98530555 - - moments of inertia (a.u.) - ------------------ - 845.995209632549 27.125293431494 -26.957612841740 - 27.125293431494 107.349508065882 -125.909697941871 - -26.957612841740 -125.909697941871 787.227178381128 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.65 1.99 0.38 1.52 1.22 1.54 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 - 3 H 1 0.70 0.46 0.24 - 4 H 1 0.72 0.47 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.36 2.00 1.96 5.91 1.10 2.96 0.90 2.53 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.176572 0.000000 15.212402 - 1 0 1 0 -3.600449 0.000000 23.749141 - 1 0 0 1 -2.895876 0.000000 31.064648 - - 2 2 0 0 -19.770106 0.000000 22.898994 - 2 1 1 0 -2.362915 0.000000 -3.306517 - 2 1 0 1 -1.651162 0.000000 29.317972 - 2 0 2 0 -49.838689 0.000000 382.843589 - 2 0 1 1 -11.164087 0.000000 79.838937 - 2 0 0 2 -24.497870 0.000000 75.155624 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.463628 1.024267 -0.641335 -0.000063 0.040831 0.009822 - 2 F 0.621278 5.653256 2.368476 0.001603 0.011092 0.004616 - 3 H 0.059686 2.452478 0.604471 -0.007439 -0.035306 -0.021814 - 4 H 0.493355 0.956163 -2.419317 -0.000263 -0.003791 0.003384 - 5 H -2.428313 0.573744 -0.766335 0.003999 -0.004000 0.001170 - 6 Cl 0.839879 -2.191656 0.951621 0.002163 -0.008826 0.002823 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.64769764249479 - neb: sum0a,sum0b,sum0,sum0_old= 0.18730044398368573 0.15033712432278556 0.15033712432278556 0.18730044398368573 1 T 0.10000000000000002 - neb: imax,Gmax= 99 0.10849659146796070 - - neb: Path Energy # 2 - neb: ---------------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.74708211376992 - neb: 3 -595.70542367943369 - neb: 4 -595.65724352969426 - neb: 5 -595.62426928534444 - neb: 6 -595.61611183378000 - neb: 7 -595.62462083405171 - neb: 8 -595.63917291990902 - neb: 9 -595.64769764249479 - neb: 10 -595.64682363509269 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264714259776 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.74708211376992 -C -0.147305 1.140666 -0.035527 -F -0.262727 2.661864 0.149385 -H 0.382339 1.001475 0.826426 -H 0.401197 0.879890 -0.921198 -H -1.108521 0.663791 -0.031651 -Cl 0.270535 -1.866482 0.064202 - 6 - energy= -595.70542367943369 -C -0.164125 1.058135 -0.083209 -F -0.177511 2.706930 0.307814 -H 0.335312 1.040625 0.758770 -H 0.380903 0.826498 -0.974438 -H -1.135423 0.612202 -0.086356 -Cl 0.296361 -1.763186 0.129056 - 6 - energy= -595.65724352969426 -C -0.179216 0.968233 -0.129653 -F -0.093663 2.755796 0.464818 -H 0.287468 1.084626 0.690761 -H 0.361367 0.773899 -1.026304 -H -1.161604 0.561390 -0.139554 -Cl 0.321166 -1.662741 0.191570 - 6 - energy= -595.62426928534444 -C -0.192816 0.875206 -0.174077 -F -0.010195 2.805248 0.621180 -H 0.238330 1.131353 0.621093 -H 0.342033 0.721707 -1.077274 -H -1.187156 0.511038 -0.192058 -Cl 0.345322 -1.563348 0.252773 - 6 - energy= -595.61611183378000 -C -0.205792 0.785066 -0.216734 -F 0.073799 2.852686 0.778092 -H 0.187682 1.177689 0.548797 -H 0.322331 0.668826 -1.128004 -H -1.211935 0.460188 -0.244730 -Cl 0.369434 -1.463250 0.314216 - 6 - energy= -595.62462083405171 -C -0.218714 0.700145 -0.258397 -F 0.158580 2.898703 0.936088 -H 0.135949 1.221402 0.473888 -H 0.302118 0.614985 -1.178595 -H -1.236373 0.408479 -0.297996 -Cl 0.393958 -1.362510 0.376649 - 6 - energy= -595.63917291990902 -C -0.230651 0.616842 -0.295414 -F 0.243348 2.944569 1.093995 -H 0.083789 1.261409 0.397447 -H 0.281737 0.560855 -1.229186 -H -1.261852 0.357610 -0.353886 -Cl 0.419148 -1.260080 0.438682 - 6 - energy= -595.64769764249479 -C -0.245341 0.542019 -0.339379 -F 0.328766 2.991573 1.253343 -H 0.031585 1.297795 0.319872 -H 0.261072 0.505980 -1.280247 -H -1.285008 0.303612 -0.405527 -Cl 0.444445 -1.159774 0.503576 - 6 - energy= -595.64682363509269 -C -0.260082 0.465317 -0.381633 -F 0.414123 3.040166 1.412717 -H -0.019845 1.332382 0.243257 -H 0.240698 0.451436 -1.331036 -H -1.309431 0.250979 -0.459095 -Cl 0.470054 -1.059075 0.567428 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+00 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 2 -595.662927 -595.624269 -595.762647 -595.616112 0.10850 0.02890 0.00331 0.00064 47.8 - - - it,converged= 2 F - neb: iteration # 3 - neb: using fixed point - neb: ||,= 5.4455340574276867E-002 0.17420790493305441 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28049927 2.16483205 -0.06853509 2.000 - 2 -0.49481372 5.02196074 0.28329294 1.720 - 3 0.72472526 1.88650638 1.56405785 1.300 - 4 0.75680370 1.66321232 -1.74363074 1.300 - 5 -2.09684117 1.25475830 -0.06252577 1.300 - 6 0.51288172 -3.52301835 0.12492177 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 179 ) 179 - 2 ( 25, 372 ) 372 - 3 ( 9, 131 ) 131 - 4 ( 10, 140 ) 140 - 5 ( 14, 133 ) 133 - 6 ( 28, 509 ) 509 - number of -cosmo- surface points = 104 - molecular surface = 91.074 angstrom**2 - molecular volume = 56.271 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 47.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 47.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.669D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7482108846 2.45D-02 6.97D-03 47.1 - 2 -595.7482551791 4.88D-04 1.71D-04 47.1 - 3 -595.7482551425 4.03D-05 2.04D-05 47.2 - 4 -595.7482550637 1.92D-06 8.53D-07 47.3 - 5 -595.7482551198 5.22D-07 2.26D-07 47.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7482551198 - (electrostatic) solvation energy = 595.7482551198 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.748255119776 - One-electron energy = -1000.075115861830 - Two-electron energy = 317.569697141355 - Nuclear repulsion energy = 80.253744630112 - COSMO energy = 6.503418970586 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9735 - 2 -26.0864 - 3 -11.2224 - 4 -10.3625 - 5 -7.8253 - 6 -7.8253 - 7 -7.8253 - 8 -1.4931 - 9 -0.9509 - 10 -0.9300 - 11 -0.6484 - 12 -0.6319 - 13 -0.5804 - 14 -0.5131 - 15 -0.5122 - 16 -0.3636 - 17 -0.3634 - 18 -0.3602 - 19 0.2890 - 20 0.3189 - 21 0.3641 - 22 0.3774 - 23 0.7370 - 24 0.8641 - 25 0.8683 - 26 0.8726 - 27 0.9406 - 28 0.9540 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.493149D+00 - MO Center= -2.5D-01, 2.5D+00, 1.4D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.781080 2 F s 10 -0.246449 2 F s - 11 0.235233 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.508831D-01 - MO Center= 1.0D-01, -5.8D-01, 3.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.418782 6 Cl s 34 0.419647 6 Cl s - 6 0.371521 1 C s 26 -0.349712 6 Cl s - 15 -0.157749 2 F s - - Vector 10 Occ=2.000000D+00 E=-9.300444D-01 - MO Center= 4.4D-02, -1.2D-01, 3.3D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.450689 1 C s 34 -0.378945 6 Cl s - 30 -0.363157 6 Cl s 26 0.306799 6 Cl s - 15 -0.192946 2 F s 2 0.164658 1 C s - 1 -0.155419 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.483525D-01 - MO Center= -1.7D-01, 1.7D+00, 7.4D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.279142 2 F pz 5 0.264337 1 C pz - 14 0.258115 2 F pz 9 0.221842 1 C pz - 16 0.183739 2 F px 19 0.176547 3 H s - 12 0.169174 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.319159D-01 - MO Center= -2.4D-01, 1.8D+00, -3.7D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.324009 2 F px 12 0.298723 2 F px - 3 0.246607 1 C px 7 0.240908 1 C px - 18 -0.192732 2 F pz 14 -0.177656 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.803613D-01 - MO Center= -2.2D-01, 2.2D+00, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.462363 2 F py 13 0.388114 2 F py - 4 -0.244000 1 C py 18 0.202103 2 F pz - 14 0.174937 2 F pz 8 -0.170163 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.130990D-01 - MO Center= -2.8D-01, 1.8D+00, -4.2D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.433642 2 F px 12 0.368471 2 F px - 3 -0.253106 1 C px 24 0.204331 5 H s - 18 -0.192716 2 F pz 23 0.190344 5 H s - 22 -0.184394 4 H s 21 -0.171212 4 H s - 14 -0.163562 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.122337D-01 - MO Center= -1.2D-01, 2.0D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.424292 2 F pz 14 0.361489 2 F pz - 5 -0.251250 1 C pz 16 0.210667 2 F px - 19 -0.211710 3 H s 12 0.179228 2 F px - 20 -0.174867 3 H s 17 -0.151174 2 F py - - Vector 16 Occ=2.000000D+00 E=-3.636059D-01 - MO Center= 2.7D-01, -1.9D+00, 6.6D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.581097 6 Cl pz 33 0.550504 6 Cl pz - 29 -0.263460 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.633895D-01 - MO Center= 2.7D-01, -1.9D+00, 6.6D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.578669 6 Cl px 31 0.548661 6 Cl px - 27 -0.262530 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.601959D-01 - MO Center= 2.6D-01, -1.8D+00, 6.7D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575284 6 Cl py 32 0.551381 6 Cl py - 28 -0.263177 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.890307D-01 - MO Center= -1.1D-01, 1.3D+00, 7.4D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.939047 1 C py 20 0.906797 3 H s - 6 -0.816324 1 C s 15 -0.457906 2 F s - 17 0.400515 2 F py 24 0.391880 5 H s - 22 0.375349 4 H s 4 0.337220 1 C py - 7 -0.278570 1 C px 9 -0.256590 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.188967D-01 - MO Center= -2.7D-01, 8.1D-01, -3.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.111457 1 C s 22 -1.230080 4 H s - 24 -1.183427 5 H s 20 -0.483864 3 H s - 9 -0.349473 1 C pz 17 0.256479 2 F py - 15 -0.215547 2 F s 30 0.186881 6 Cl s - 1 -0.173064 1 C s 7 -0.162844 1 C px - - Vector 21 Occ=0.000000D+00 E= 3.641045D-01 - MO Center= -3.6D-01, 7.7D-01, -4.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.523076 5 H s 22 1.479537 4 H s - 7 -1.203559 1 C px 9 0.689860 1 C pz - 3 -0.274231 1 C px 8 -0.169207 1 C py - 5 0.157516 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.774472D-01 - MO Center= 2.7D-01, 9.8D-01, 6.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.007025 3 H s 9 -1.235559 1 C pz - 7 -0.662629 1 C px 22 -0.660201 4 H s - 6 -0.653599 1 C s 24 -0.645171 5 H s - 8 -0.402120 1 C py 15 0.250879 2 F s - 5 -0.239990 1 C pz 17 -0.221432 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.369885D-01 - MO Center= 2.5D-01, -1.7D+00, 5.9D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.741113 6 Cl s 34 -1.598469 6 Cl s - 26 -0.417469 6 Cl s 6 -0.376992 1 C s - 4 -0.279863 1 C py 8 0.202195 1 C py - 20 0.159532 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.640827D-01 - MO Center= 1.6D-01, -1.3D+00, 1.6D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.074923 6 Cl pz 37 -0.990314 6 Cl pz - 9 -0.663865 1 C pz 31 0.320749 6 Cl px - 29 -0.312694 6 Cl pz 35 -0.295599 6 Cl px - 19 0.281308 3 H s 20 0.240969 3 H s - 7 -0.238362 1 C px 5 0.229414 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.683083D-01 - MO Center= 2.2D-01, -1.5D+00, 6.6D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.058878 6 Cl px 35 -0.980081 6 Cl px - 7 -0.534430 1 C px 33 -0.362290 6 Cl pz - 37 0.334748 6 Cl pz 27 -0.307644 6 Cl px - 32 0.307936 6 Cl py 36 -0.278301 6 Cl py - 23 -0.221246 5 H s 21 0.209966 4 H s - - Vector 26 Occ=0.000000D+00 E= 8.726206D-01 - MO Center= 1.9D-01, -1.2D+00, 4.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.007409 6 Cl py 36 -0.893355 6 Cl py - 4 -0.474487 1 C py 8 0.413182 1 C py - 31 -0.336960 6 Cl px 6 -0.312031 1 C s - 35 0.307004 6 Cl px 28 -0.295284 6 Cl py - 23 0.187997 5 H s 34 0.175344 6 Cl s - - Vector 27 Occ=0.000000D+00 E= 9.405804D-01 - MO Center= -1.5D-01, 6.4D-01, -1.6D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.165327 1 C pz 7 0.728527 1 C px - 5 -0.595625 1 C pz 19 -0.489786 3 H s - 33 0.452348 6 Cl pz 37 -0.447529 6 Cl pz - 3 -0.386795 1 C px 23 0.273476 5 H s - 31 0.265543 6 Cl px 35 -0.263051 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.540196D-01 - MO Center= -6.0D-02, 8.5D-01, 8.1D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.122568 1 C px 9 -0.719952 1 C pz - 3 -0.610949 1 C px 21 -0.473866 4 H s - 23 0.451381 5 H s 5 0.389723 1 C pz - 31 0.363834 6 Cl px 35 -0.365586 6 Cl px - 33 -0.242565 6 Cl pz 37 0.243176 6 Cl pz - - - center of mass - -------------- - x = 0.06592331 y = 0.04396787 z = 0.12587299 - - moments of inertia (a.u.) - ------------------ - 983.795876786226 117.886636428470 0.819877212331 - 117.886636428470 26.599195521920 -9.448588699906 - 0.819877212331 -9.448588699906 997.260889832718 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.39 1.53 1.05 1.29 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.05 - 3 H 1 0.76 0.52 0.24 - 4 H 1 0.78 0.49 0.29 - 5 H 1 0.78 0.49 0.29 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.396416 0.000000 1.967358 - 1 0 1 0 2.154842 0.000000 3.099804 - 1 0 0 1 -0.267329 0.000000 4.019997 - - 2 2 0 0 -20.370540 0.000000 12.642176 - 2 1 1 0 2.798037 0.000000 -56.730082 - 2 1 0 1 0.011828 0.000000 -0.112027 - 2 0 2 0 -42.010182 0.000000 473.997585 - 2 0 1 1 -0.097346 0.000000 4.404366 - 2 0 0 2 -20.027169 0.000000 6.506204 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.280499 2.164832 -0.068535 0.011157 -0.054737 0.006245 - 2 F -0.494814 5.021961 0.283293 0.009266 0.040368 0.025454 - 3 H 0.724725 1.886506 1.564058 -0.022196 0.028904 -0.030199 - 4 H 0.756804 1.663212 -1.743631 -0.000018 -0.010485 -0.000203 - 5 H -2.096841 1.254758 -0.062526 0.002410 -0.009595 -0.001480 - 6 Cl 0.512882 -3.523018 0.124922 -0.000619 0.005544 0.000183 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.74825511977599 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.31289760 2.00968618 -0.15972977 2.000 - 2 -0.33333628 5.10583849 0.58308155 1.720 - 3 0.63734202 1.95875378 1.43871874 1.300 - 4 0.71847084 1.56240252 -1.84671252 1.300 - 5 -2.14989014 1.15713013 -0.16712847 1.300 - 6 0.56256768 -3.32555966 0.24935143 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 177 ) 177 - 2 ( 24, 386 ) 386 - 3 ( 8, 114 ) 114 - 4 ( 10, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 502 ) 502 - number of -cosmo- surface points = 102 - molecular surface = 90.688 angstrom**2 - molecular volume = 56.037 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 48.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 48.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.689D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7073810232 2.47D-02 5.37D-03 48.0 - 2 -595.7074349161 5.75D-04 3.00D-04 48.0 - 3 -595.7074357007 7.62D-05 4.28D-05 48.1 - 4 -595.7074356190 1.02D-05 3.82D-06 48.2 - 5 -595.7074355687 1.32D-06 6.51D-07 48.3 - 6 -595.7074356211 2.70D-07 1.24D-07 48.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7074356211 - (electrostatic) solvation energy = 595.7074356211 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.707435621057 - One-electron energy = -1000.082013089706 - Two-electron energy = 317.715255473243 - Nuclear repulsion energy = 80.140228217620 - COSMO energy = 6.519093777786 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9760 - 2 -26.0511 - 3 -11.2295 - 4 -10.3649 - 5 -7.8277 - 6 -7.8276 - 7 -7.8276 - 8 -1.4421 - 9 -0.9607 - 10 -0.9318 - 11 -0.6473 - 12 -0.6106 - 13 -0.5295 - 14 -0.5112 - 15 -0.4966 - 16 -0.3656 - 17 -0.3653 - 18 -0.3606 - 19 0.2251 - 20 0.3113 - 21 0.3598 - 22 0.3807 - 23 0.7375 - 24 0.8553 - 25 0.8630 - 26 0.8927 - 27 0.9331 - 28 0.9483 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.442099D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.792205 2 F s 10 -0.248982 2 F s - 11 0.237710 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.606791D-01 - MO Center= 6.0D-02, -2.1D-01, 4.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.425834 1 C s 30 0.370920 6 Cl s - 34 0.364599 6 Cl s 26 -0.308170 6 Cl s - 2 0.162647 1 C s 1 -0.150896 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.318250D-01 - MO Center= 1.1D-01, -4.9D-01, 6.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -0.432449 6 Cl s 30 -0.411971 6 Cl s - 6 0.406292 1 C s 26 0.348564 6 Cl s - 2 0.151969 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.472792D-01 - MO Center= -1.3D-01, 1.3D+00, 5.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.310099 1 C pz 9 0.224978 1 C pz - 19 0.219454 3 H s 3 0.174268 1 C px - 17 -0.166524 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.105872D-01 - MO Center= -2.3D-01, 1.3D+00, -1.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.297884 1 C px 7 0.262494 1 C px - 16 0.226250 2 F px 12 0.207631 2 F px - 21 0.192664 4 H s 23 -0.190139 5 H s - 5 -0.177219 1 C pz 9 -0.156142 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.295368D-01 - MO Center= -1.7D-01, 2.4D+00, 2.4D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.426845 2 F pz 14 0.365760 2 F pz - 17 0.270323 2 F py 13 0.226151 2 F py - 16 0.205950 2 F px 12 0.177261 2 F px - 4 -0.174208 1 C py 8 -0.172742 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.112430D-01 - MO Center= -2.0D-01, 2.3D+00, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.476390 2 F px 12 0.407755 2 F px - 18 -0.272366 2 F pz 14 -0.233069 2 F pz - 3 -0.177034 1 C px 22 -0.159281 4 H s - 24 0.159159 5 H s - - Vector 15 Occ=2.000000D+00 E=-4.965912D-01 - MO Center= -1.2D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.404401 2 F py 13 0.337614 2 F py - 18 -0.266661 2 F pz 14 -0.229403 2 F pz - 16 -0.211083 2 F px 5 0.187495 1 C pz - 12 -0.180182 2 F px 19 0.174874 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.656185D-01 - MO Center= 3.0D-01, -1.7D+00, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.559456 6 Cl pz 33 0.531363 6 Cl pz - 29 -0.254156 6 Cl pz 35 0.158299 6 Cl px - 31 0.150381 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.653267D-01 - MO Center= 3.0D-01, -1.7D+00, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.556680 6 Cl px 31 0.529185 6 Cl px - 27 -0.253058 6 Cl px 37 -0.156630 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.605849D-01 - MO Center= 2.8D-01, -1.6D+00, 1.4D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.573451 6 Cl py 32 0.545628 6 Cl py - 28 -0.260665 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.251137D-01 - MO Center= -1.9D-01, 1.4D+00, -4.7D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.706724 1 C py 17 0.424570 2 F py - 4 0.389524 1 C py 15 -0.363316 2 F s - 20 0.338625 3 H s 13 0.261095 2 F py - 9 -0.228219 1 C pz 7 -0.226245 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.113359D-01 - MO Center= -2.5D-01, 7.3D-01, -3.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.261394 1 C s 22 -1.276914 4 H s - 24 -1.250956 5 H s 20 -0.795933 3 H s - 8 -0.461384 1 C py 9 -0.225161 1 C pz - 1 -0.158958 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.597723D-01 - MO Center= -3.8D-01, 7.2D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.514491 5 H s 22 1.501025 4 H s - 7 -1.192870 1 C px 9 0.710888 1 C pz - 3 -0.269318 1 C px 8 -0.165491 1 C py - 5 0.159766 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.806656D-01 - MO Center= 2.7D-01, 9.8D-01, 6.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.268370 3 H s 9 -1.343118 1 C pz - 6 -0.760573 1 C s 7 -0.757628 1 C px - 24 -0.690202 5 H s 22 -0.655876 4 H s - 8 -0.351266 1 C py 5 -0.225316 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.374547D-01 - MO Center= 2.9D-01, -1.7D+00, 1.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.749635 6 Cl s 34 -1.601797 6 Cl s - 26 -0.420334 6 Cl s 6 -0.358884 1 C s - 4 -0.241162 1 C py 36 0.180515 6 Cl py - 32 -0.178176 6 Cl py 8 0.170152 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.553132D-01 - MO Center= 1.0D-01, -9.4D-01, -3.8D-03, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.964570 6 Cl pz 37 -0.879223 6 Cl pz - 9 -0.852830 1 C pz 7 -0.374172 1 C px - 31 0.351831 6 Cl px 19 0.340953 3 H s - 20 0.341714 3 H s 35 -0.321175 6 Cl px - 5 0.310438 1 C pz 29 -0.281334 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.630072D-01 - MO Center= 2.4D-01, -1.2D+00, 1.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.021749 6 Cl px 35 -0.938791 6 Cl px - 7 -0.616399 1 C px 33 -0.428624 6 Cl pz - 37 0.393712 6 Cl pz 27 -0.297373 6 Cl px - 23 -0.272945 5 H s 21 0.238405 4 H s - 3 0.230684 1 C px 9 0.203045 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.926501D-01 - MO Center= 2.1D-01, -1.2D+00, 9.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.060117 6 Cl py 36 -0.950188 6 Cl py - 4 -0.386231 1 C py 6 -0.330226 1 C s - 28 -0.309457 6 Cl py 8 0.273993 1 C py - 31 -0.272357 6 Cl px 35 0.249272 6 Cl px - 33 -0.195171 6 Cl pz 37 0.180811 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.330866D-01 - MO Center= -1.0D-01, 2.4D-01, -1.7D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.119798 1 C pz 7 0.710073 1 C px - 5 -0.551397 1 C pz 33 0.552372 6 Cl pz - 37 -0.549757 6 Cl pz 19 -0.418404 3 H s - 3 -0.368588 1 C px 31 0.315693 6 Cl px - 35 -0.314770 6 Cl px 23 0.272645 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.482524D-01 - MO Center= -5.2D-02, 6.2D-01, 5.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.061994 1 C px 9 -0.697893 1 C pz - 3 -0.587194 1 C px 21 -0.456739 4 H s - 35 -0.455430 6 Cl px 31 0.447794 6 Cl px - 23 0.428683 5 H s 5 0.382086 1 C pz - 37 0.306391 6 Cl pz 33 -0.302392 6 Cl pz - - - center of mass - -------------- - x = 0.12732765 y = 0.13832139 z = 0.25076950 - - moments of inertia (a.u.) - ------------------ - 946.987860176929 106.634761233341 0.441302453161 - 106.634761233341 28.974504347333 -21.055405220010 - 0.441302453161 -21.055405220010 955.657700729712 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.30 1.99 0.40 1.50 1.07 1.34 - 2 F 9 9.48 1.98 0.44 2.43 1.55 3.08 - 3 H 1 0.73 0.53 0.20 - 4 H 1 0.76 0.48 0.28 - 5 H 1 0.76 0.48 0.27 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.522766 0.000000 3.892161 - 1 0 1 0 1.640656 0.000000 6.154436 - 1 0 0 1 -0.599909 0.000000 7.953207 - - 2 2 0 0 -20.221805 0.000000 12.512081 - 2 1 1 0 2.657524 0.000000 -51.011863 - 2 1 0 1 -0.027743 0.000000 0.884779 - 2 0 2 0 -42.436965 0.000000 454.484979 - 2 0 1 1 -0.504901 0.000000 10.510477 - 2 0 0 2 -20.034278 0.000000 9.778123 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.312898 2.009686 -0.159730 0.024321 -0.067914 0.026605 - 2 F -0.333336 5.105838 0.583082 0.017185 0.050753 0.041866 - 3 H 0.637342 1.958754 1.438719 -0.044165 0.041230 -0.065538 - 4 H 0.718471 1.562403 -1.846713 -0.001637 -0.016976 0.000440 - 5 H -2.149890 1.157130 -0.167128 0.005296 -0.015464 -0.003641 - 6 Cl 0.562568 -3.325560 0.249351 -0.001000 0.008370 0.000268 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.70743562105656 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.34115599 1.83313579 -0.24886125 2.000 - 2 -0.17600238 5.20160207 0.87870939 1.720 - 3 0.54850319 2.04478589 1.31371734 1.300 - 4 0.68257674 1.46393402 -1.94553621 1.300 - 5 -2.20075946 1.06180033 -0.26704026 1.300 - 6 0.60909441 -3.13700666 0.36659193 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 408 ) 408 - 3 ( 8, 88 ) 88 - 4 ( 11, 144 ) 144 - 5 ( 14, 137 ) 137 - 6 ( 28, 487 ) 487 - number of -cosmo- surface points = 103 - molecular surface = 89.953 angstrom**2 - molecular volume = 55.569 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 49.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 49.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.914D+04 #integrals = 1.721D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6591894160 1.78D-02 4.95D-03 48.9 - 2 -595.6592189841 3.90D-04 2.17D-04 49.0 - 3 -595.6592192690 6.31D-05 3.09D-05 49.1 - 4 -595.6592193391 9.62D-06 3.92D-06 49.1 - 5 -595.6592192035 1.60D-06 1.01D-06 49.2 - 6 -595.6592193377 6.99D-07 3.36D-07 49.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6592193377 - (electrostatic) solvation energy = 595.6592193377 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.659219337703 - One-electron energy = -999.972373725674 - Two-electron energy = 317.810862927892 - Nuclear repulsion energy = 80.006182010655 - COSMO energy = 6.496109449424 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9828 - 2 -25.9947 - 3 -11.2406 - 4 -10.3718 - 5 -7.8348 - 6 -7.8344 - 7 -7.8344 - 8 -1.3858 - 9 -0.9750 - 10 -0.9347 - 11 -0.6565 - 12 -0.6099 - 13 -0.4817 - 14 -0.4812 - 15 -0.4551 - 16 -0.3708 - 17 -0.3704 - 18 -0.3607 - 19 0.1610 - 20 0.3089 - 21 0.3546 - 22 0.3906 - 23 0.7394 - 24 0.8429 - 25 0.8538 - 26 0.9139 - 27 0.9324 - 28 0.9399 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.385840D+00 - MO Center= -9.3D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.803542 2 F s 10 -0.250718 2 F s - 11 0.237390 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.750017D-01 - MO Center= 4.5D-02, -1.3D-01, 3.0D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.440388 1 C s 30 0.357377 6 Cl s - 34 0.340934 6 Cl s 26 -0.294631 6 Cl s - 2 0.174691 1 C s 1 -0.158473 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.346734D-01 - MO Center= 1.3D-01, -5.7D-01, 8.8D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.450297 6 Cl s 30 0.425339 6 Cl s - 6 -0.392377 1 C s 26 -0.360444 6 Cl s - 2 -0.153972 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.565060D-01 - MO Center= -1.3D-01, 1.1D+00, 5.0D-03, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.339766 1 C pz 19 0.246322 3 H s - 9 0.234544 1 C pz 3 0.190520 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.099059D-01 - MO Center= -2.6D-01, 9.2D-01, -2.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.338779 1 C px 7 0.263583 1 C px - 21 0.225009 4 H s 23 -0.221591 5 H s - 5 -0.202069 1 C pz 22 0.159911 4 H s - 9 -0.157084 1 C pz 24 -0.156912 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.817258D-01 - MO Center= -1.1D-01, 2.6D+00, 4.2D-01, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.540030 2 F px 12 0.457063 2 F px - 18 -0.273709 2 F pz 14 -0.231590 2 F pz - - Vector 14 Occ=2.000000D+00 E=-4.811909D-01 - MO Center= -9.2D-02, 2.6D+00, 4.2D-01, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.527660 2 F pz 14 0.447224 2 F pz - 16 0.270670 2 F px 12 0.229498 2 F px - 6 -0.166360 1 C s - - Vector 15 Occ=2.000000D+00 E=-4.550896D-01 - MO Center= -5.5D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.498040 2 F py 13 0.414454 2 F py - 8 -0.202683 1 C py 32 0.162615 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.708381D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.536656 6 Cl pz 33 0.513868 6 Cl pz - 29 -0.245348 6 Cl pz 35 0.216563 6 Cl px - 31 0.207241 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.703738D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.532454 6 Cl px 31 0.510589 6 Cl px - 27 -0.243684 6 Cl px 37 -0.217754 6 Cl pz - 33 -0.208785 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.606957D-01 - MO Center= 2.8D-01, -1.1D+00, 2.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.554953 6 Cl py 32 0.519991 6 Cl py - 28 -0.248803 6 Cl py 17 -0.209759 2 F py - 13 -0.166968 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.610017D-01 - MO Center= -1.8D-01, 1.3D+00, -6.7D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.648597 1 C py 4 0.416975 1 C py - 17 0.340838 2 F py 15 -0.236858 2 F s - 13 0.224945 2 F py 7 -0.177831 1 C px - 6 0.173812 1 C s 18 0.168796 2 F pz - 36 0.164169 6 Cl py 9 -0.157883 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.089073D-01 - MO Center= -3.2D-01, 6.7D-01, -4.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.206984 1 C s 22 -1.326351 4 H s - 24 -1.296960 5 H s 20 -0.605820 3 H s - 8 -0.422315 1 C py 9 -0.335461 1 C pz - 1 -0.152757 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.546274D-01 - MO Center= -4.0D-01, 6.7D-01, -5.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.532127 5 H s 22 1.517733 4 H s - 7 -1.203169 1 C px 9 0.719048 1 C pz - 3 -0.266385 1 C px 8 -0.166179 1 C py - 5 0.158017 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.905806D-01 - MO Center= 2.9D-01, 1.0D+00, 7.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.497601 3 H s 9 -1.389302 1 C pz - 6 -0.989743 1 C s 7 -0.787862 1 C px - 24 -0.629102 5 H s 22 -0.579660 4 H s - 8 -0.367264 1 C py 5 -0.205170 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.394244D-01 - MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.752689 6 Cl s 34 -1.606311 6 Cl s - 26 -0.420191 6 Cl s 6 -0.342498 1 C s - 32 -0.243306 6 Cl py 36 0.237443 6 Cl py - 4 -0.188539 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.428847D-01 - MO Center= 7.0D-02, -7.2D-01, -1.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.949889 1 C pz 33 -0.885769 6 Cl pz - 37 0.793993 6 Cl pz 7 0.436479 1 C px - 20 -0.386371 3 H s 19 -0.373346 3 H s - 5 -0.355308 1 C pz 31 -0.347967 6 Cl px - 35 0.312589 6 Cl px 32 -0.262399 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.537758D-01 - MO Center= 2.3D-01, -9.6D-01, 1.4D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.962421 6 Cl px 35 -0.874061 6 Cl px - 7 -0.692676 1 C px 33 -0.441458 6 Cl pz - 37 0.401222 6 Cl pz 23 -0.299440 5 H s - 3 0.284108 1 C px 27 -0.280757 6 Cl px - 21 0.272395 4 H s 9 0.266486 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.139435D-01 - MO Center= 2.2D-01, -1.1D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.976152 6 Cl py 36 -0.902398 6 Cl py - 33 -0.414699 6 Cl pz 37 0.401629 6 Cl pz - 31 -0.381331 6 Cl px 35 0.364639 6 Cl px - 9 -0.338684 1 C pz 6 -0.313988 1 C s - 28 -0.282694 6 Cl py 19 0.275178 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.323965D-01 - MO Center= -3.8D-02, -1.1D-01, -1.5D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.001434 1 C pz 7 0.725134 1 C px - 32 0.569477 6 Cl py 36 -0.571841 6 Cl py - 37 -0.504185 6 Cl pz 33 0.495422 6 Cl pz - 5 -0.473856 1 C pz 3 -0.364366 1 C px - 23 0.328281 5 H s 19 -0.313662 3 H s - - Vector 28 Occ=0.000000D+00 E= 9.398712D-01 - MO Center= -3.5D-02, 3.6D-01, 5.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.986717 1 C px 9 -0.737104 1 C pz - 3 -0.544350 1 C px 35 -0.531747 6 Cl px - 31 0.514473 6 Cl px 21 -0.444282 4 H s - 5 0.397146 1 C pz 37 0.393416 6 Cl pz - 23 0.383085 5 H s 33 -0.382880 6 Cl pz - - - center of mass - -------------- - x = 0.18675595 y = 0.22798014 z = 0.37137084 - - moments of inertia (a.u.) - ------------------ - 918.626881245858 94.868725674285 -1.084009158856 - 94.868725674285 34.429110553977 -34.857333536217 - -1.084009158856 -34.857333536217 920.610224813425 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.42 1.47 1.09 1.36 - 2 F 9 9.55 1.98 0.44 2.44 1.56 3.14 - 3 H 1 0.70 0.53 0.17 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.659209 0.000000 5.753968 - 1 0 1 0 0.899880 0.000000 9.054640 - 1 0 0 1 -1.002010 0.000000 11.748421 - - 2 2 0 0 -20.023019 0.000000 12.894157 - 2 1 1 0 2.355803 0.000000 -44.690173 - 2 1 0 1 -0.114806 0.000000 2.893715 - 2 0 2 0 -43.881401 0.000000 438.417753 - 2 0 1 1 -1.438422 0.000000 18.403658 - 2 0 0 2 -20.185345 0.000000 15.187662 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.341156 1.833136 -0.248861 0.035135 -0.034857 0.054450 - 2 F -0.176002 5.201602 0.878709 0.018659 0.036958 0.040836 - 3 H 0.548503 2.044786 1.313717 -0.058699 0.025490 -0.094894 - 4 H 0.682577 1.463934 -1.945536 -0.003448 -0.019222 0.003404 - 5 H -2.200759 1.061800 -0.267040 0.009521 -0.017176 -0.004106 - 6 Cl 0.609094 -3.137007 0.366592 -0.001168 0.008807 0.000310 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.65921933770278 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36551665 1.64703157 -0.33293415 2.000 - 2 -0.01998001 5.29863324 1.17192886 1.720 - 3 0.45646920 2.13933357 1.18493244 1.300 - 4 0.64717691 1.36695373 -2.04111226 1.300 - 5 -2.24928101 0.96814047 -0.36456675 1.300 - 6 0.65338807 -2.95184115 0.47933283 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 184 ) 184 - 2 ( 25, 424 ) 424 - 3 ( 8, 65 ) 65 - 4 ( 11, 146 ) 146 - 5 ( 14, 141 ) 141 - 6 ( 28, 483 ) 483 - number of -cosmo- surface points = 107 - molecular surface = 90.616 angstrom**2 - molecular volume = 56.051 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 50.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 50.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.902D+04 #integrals = 1.751D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6267436159 2.14D-02 5.89D-03 49.9 - 2 -595.6267802328 4.75D-04 3.26D-04 49.9 - 3 -595.6267803832 7.68D-05 5.39D-05 50.0 - 4 -595.6267803627 1.12D-05 5.15D-06 50.1 - 5 -595.6267803334 9.87D-07 6.01D-07 50.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6267803334 - (electrostatic) solvation energy = 595.6267803334 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.626780333407 - One-electron energy = -1000.247753292083 - Two-electron energy = 318.070652830003 - Nuclear repulsion energy = 80.082292078250 - COSMO energy = 6.468028050423 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9993 - 2 -25.9185 - 3 -11.2497 - 4 -10.3884 - 5 -7.8515 - 6 -7.8506 - 7 -7.8506 - 8 -1.3250 - 9 -0.9946 - 10 -0.9398 - 11 -0.6653 - 12 -0.6210 - 13 -0.4286 - 14 -0.4276 - 15 -0.4206 - 16 -0.3827 - 17 -0.3821 - 18 -0.3573 - 19 0.1194 - 20 0.3049 - 21 0.3495 - 22 0.4135 - 23 0.7383 - 24 0.8291 - 25 0.8407 - 26 0.9235 - 27 0.9321 - 28 0.9333 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.324987D+00 - MO Center= -1.1D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.813441 2 F s 10 -0.251497 2 F s - 11 0.233918 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.945631D-01 - MO Center= 6.8D-02, -2.8D-01, 3.9D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.424366 1 C s 30 0.385582 6 Cl s - 34 0.356348 6 Cl s 26 -0.315362 6 Cl s - 2 0.168202 1 C s 1 -0.151955 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.397689D-01 - MO Center= 1.0D-01, -4.0D-01, 7.3D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -0.433393 6 Cl s 6 0.424382 1 C s - 30 -0.405328 6 Cl s 26 0.343495 6 Cl s - 2 0.170683 1 C s 1 -0.150759 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.653205D-01 - MO Center= -1.4D-01, 9.9D-01, -3.6D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.351750 1 C pz 19 0.256310 3 H s - 9 0.246625 1 C pz 3 0.194398 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.210017D-01 - MO Center= -2.8D-01, 7.7D-01, -3.7D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.351102 1 C px 7 0.258198 1 C px - 21 0.233458 4 H s 23 -0.229406 5 H s - 5 -0.209697 1 C pz 22 0.163836 4 H s - 24 -0.159779 5 H s 9 -0.154125 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.286022D-01 - MO Center= -1.4D-02, 2.8D+00, 6.1D-01, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.529925 2 F px 12 0.436424 2 F px - 18 -0.328759 2 F pz 14 -0.270686 2 F pz - - Vector 14 Occ=2.000000D+00 E=-4.276052D-01 - MO Center= 4.0D-02, 1.8D+00, 4.8D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.440097 2 F pz 14 0.363138 2 F pz - 16 0.266396 2 F px 32 0.230960 6 Cl py - 12 0.220174 2 F px 36 0.203972 6 Cl py - 8 -0.202920 1 C py 6 -0.167506 1 C s - 20 0.158821 3 H s - - Vector 15 Occ=2.000000D+00 E=-4.206391D-01 - MO Center= 4.9D-02, 1.7D+00, 4.6D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.437301 2 F py 13 0.362768 2 F py - 32 0.249814 6 Cl py 36 0.244751 6 Cl py - 18 -0.203878 2 F pz 16 -0.190074 2 F px - 14 -0.169192 2 F pz 12 -0.157708 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.827004D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.521413 6 Cl pz 33 0.509616 6 Cl pz - 29 -0.242230 6 Cl pz 35 0.229235 6 Cl px - 31 0.223707 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.821236D-01 - MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.518287 6 Cl px 31 0.507689 6 Cl px - 27 -0.241159 6 Cl px 37 -0.234939 6 Cl pz - 33 -0.230107 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.572888D-01 - MO Center= 1.9D-01, 3.1D-01, 4.1D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.457047 6 Cl py 32 0.414908 6 Cl py - 17 -0.377310 2 F py 13 -0.302750 2 F py - 28 -0.198858 6 Cl py 18 -0.171945 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.194399D-01 - MO Center= -1.6D-01, 9.6D-01, -9.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.666495 1 C py 4 0.426658 1 C py - 36 0.252859 6 Cl py 17 0.233131 2 F py - 32 0.173629 6 Cl py 7 -0.169933 1 C px - 13 0.159187 2 F py 18 0.156937 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.048917D-01 - MO Center= -3.8D-01, 6.0D-01, -6.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.143876 1 C s 22 -1.378704 4 H s - 24 -1.334419 5 H s 9 -0.463487 1 C pz - 20 -0.392065 3 H s 8 -0.345721 1 C py - 7 -0.195475 1 C px 1 -0.150377 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.495257D-01 - MO Center= -4.4D-01, 6.1D-01, -6.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.560381 5 H s 22 1.525295 4 H s - 7 -1.225001 1 C px 9 0.716150 1 C pz - 3 -0.264405 1 C px 8 -0.168962 1 C py - 5 0.154249 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.134824D-01 - MO Center= 2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.657343 3 H s 9 -1.392069 1 C pz - 6 -1.210058 1 C s 7 -0.766029 1 C px - 24 -0.544303 5 H s 22 -0.501744 4 H s - 8 -0.486375 1 C py 5 -0.188556 1 C pz - 15 -0.171798 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.382985D-01 - MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744453 6 Cl s 34 -1.608707 6 Cl s - 26 -0.415415 6 Cl s 6 -0.314450 1 C s - 32 -0.303276 6 Cl py 36 0.281961 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.290520D-01 - MO Center= 9.2D-02, -7.1D-01, 2.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.912786 1 C pz 33 -0.865310 6 Cl pz - 37 0.763141 6 Cl pz 7 0.409758 1 C px - 19 -0.374499 3 H s 20 -0.366636 3 H s - 5 -0.352404 1 C pz 31 -0.344212 6 Cl px - 32 -0.325039 6 Cl py 35 0.303398 6 Cl px - - Vector 25 Occ=0.000000D+00 E= 8.407339D-01 - MO Center= 2.3D-01, -8.3D-01, 1.7D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.936536 6 Cl px 35 -0.840404 6 Cl px - 7 -0.709749 1 C px 33 -0.438853 6 Cl pz - 37 0.394895 6 Cl pz 3 0.306984 1 C px - 23 -0.303394 5 H s 9 0.294299 1 C pz - 21 0.282777 4 H s 27 -0.273598 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.235158D-01 - MO Center= 2.3D-01, -9.2D-01, 1.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.851172 6 Cl py 36 -0.844418 6 Cl py - 37 0.532610 6 Cl pz 33 -0.522577 6 Cl pz - 35 0.478299 6 Cl px 31 -0.470381 6 Cl px - 9 -0.466986 1 C pz 19 0.360337 3 H s - 8 -0.338224 1 C py 7 -0.323619 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.321002D-01 - MO Center= 3.7D-02, 4.4D-02, -5.6D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.200846 1 C px 3 -0.620932 1 C px - 36 -0.587145 6 Cl py 32 0.555028 6 Cl py - 35 -0.553964 6 Cl px 23 0.519174 5 H s - 31 0.519764 6 Cl px 34 -0.212736 6 Cl s - 30 0.196083 6 Cl s 24 0.169472 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.332845D-01 - MO Center= -9.6D-02, -2.1D-02, -2.4D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.224216 1 C pz 5 -0.603283 1 C pz - 37 -0.601288 6 Cl pz 33 0.569017 6 Cl pz - 36 -0.507409 6 Cl py 21 0.493088 4 H s - 32 0.466737 6 Cl py 35 0.252221 6 Cl px - 34 -0.240098 6 Cl s 31 -0.233680 6 Cl px - - - center of mass - -------------- - x = 0.24536402 y = 0.31477974 z = 0.48993517 - - moments of inertia (a.u.) - ------------------ - 895.887905098707 82.327288480433 -3.714076764599 - 82.327288480433 42.761817888701 -50.661988117200 - -3.714076764599 -50.661988117200 889.360195212732 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.35 1.99 0.44 1.46 1.11 1.35 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.67 0.52 0.15 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.87 2.00 1.96 5.91 1.06 2.94 0.98 3.03 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.801874 0.000000 7.589042 - 1 0 1 0 -0.186659 0.000000 11.863017 - 1 0 0 1 -1.489797 0.000000 15.477666 - - 2 2 0 0 -19.781642 0.000000 13.749246 - 2 1 1 0 1.704311 0.000000 -37.669187 - 2 1 0 1 -0.256584 0.000000 5.883595 - 2 0 2 0 -46.226810 0.000000 424.465738 - 2 0 1 1 -3.186689 0.000000 27.934836 - 2 0 0 2 -20.587974 0.000000 22.634859 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.365517 1.647032 -0.332934 0.036851 0.028371 0.072322 - 2 F -0.019980 5.298633 1.171929 0.012520 0.015760 0.025784 - 3 H 0.456469 2.139334 1.184932 -0.058343 -0.013251 -0.103951 - 4 H 0.647177 1.366954 -2.041112 -0.003939 -0.018067 0.007323 - 5 H -2.249281 0.968140 -0.364567 0.013296 -0.015939 -0.002253 - 6 Cl 0.653388 -2.951841 0.479333 -0.000385 0.003126 0.000775 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.62678033340740 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38772305 1.46907376 -0.41130658 2.000 - 2 0.13776261 5.38909349 1.46690059 1.720 - 3 0.35965431 2.23294509 1.04792048 1.300 - 4 0.61054300 1.26778918 -2.13589833 1.300 - 5 -2.29544506 0.87287252 -0.46271061 1.300 - 6 0.69746471 -2.76352261 0.59267540 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 191 ) 191 - 2 ( 26, 446 ) 446 - 3 ( 7, 39 ) 39 - 4 ( 11, 147 ) 147 - 5 ( 14, 141 ) 141 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 107 - molecular surface = 90.954 angstrom**2 - molecular volume = 56.340 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 51.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 51.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.767D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6193881942 2.82D-02 8.95D-03 50.8 - 2 -595.6194609546 1.23D-03 8.20D-04 50.9 - 3 -595.6194616953 2.22D-04 1.33D-04 51.0 - 4 -595.6194623100 4.24D-05 2.51D-05 51.0 - 5 -595.6194624376 5.43D-06 2.76D-06 51.1 - 6 -595.6194623171 1.67D-06 7.52D-07 51.2 - 7 -595.6194623444 2.39D-07 1.31D-07 51.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6194623444 - (electrostatic) solvation energy = 595.6194623444 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.619462344412 - One-electron energy = -1000.900212918109 - Two-electron energy = 318.454992422254 - Nuclear repulsion energy = 80.404434853994 - COSMO energy = 6.421323297449 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0230 - 2 -25.8519 - 3 -11.2468 - 4 -10.4123 - 5 -7.8756 - 6 -7.8742 - 7 -7.8742 - 8 -1.2741 - 9 -1.0161 - 10 -0.9413 - 11 -0.6616 - 12 -0.6242 - 13 -0.4217 - 14 -0.3999 - 15 -0.3987 - 16 -0.3795 - 17 -0.3748 - 18 -0.3453 - 19 0.1065 - 20 0.3032 - 21 0.3470 - 22 0.4492 - 23 0.7347 - 24 0.8175 - 25 0.8287 - 26 0.9142 - 27 0.9301 - 28 0.9344 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.274070D+00 - MO Center= 7.2D-02, 2.8D+00, 7.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820168 2 F s 10 -0.251915 2 F s - 11 0.230488 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.016111D+00 - MO Center= 1.3D-01, -5.4D-01, 9.5D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.437177 6 Cl s 34 0.393284 6 Cl s - 6 0.384499 1 C s 26 -0.355140 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.412951D-01 - MO Center= 3.4D-02, -1.1D-01, 1.0D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.487184 1 C s 34 -0.390065 6 Cl s - 30 -0.359578 6 Cl s 26 0.304020 6 Cl s - 2 0.189681 1 C s 1 -0.169420 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.616131D-01 - MO Center= -1.5D-01, 9.0D-01, -7.5D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.347515 1 C pz 19 0.257239 3 H s - 9 0.253927 1 C pz 3 0.188613 1 C px - 4 0.158216 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.242092D-01 - MO Center= -2.9D-01, 6.7D-01, -4.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.350867 1 C px 7 0.257285 1 C px - 21 0.234195 4 H s 23 -0.228872 5 H s - 5 -0.210868 1 C pz 22 0.162815 4 H s - 24 -0.159181 5 H s 9 -0.155134 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.216971D-01 - MO Center= 2.4D-01, -5.1D-01, 2.9D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.459901 6 Cl py 36 0.437496 6 Cl py - 28 -0.218951 6 Cl py 8 -0.176176 1 C py - 17 0.173603 2 F py - - Vector 14 Occ=2.000000D+00 E=-3.998557D-01 - MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.491287 6 Cl pz 37 0.486558 6 Cl pz - 31 0.262945 6 Cl px 35 0.260501 6 Cl px - 29 -0.231954 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-3.987088D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.494337 6 Cl px 35 0.489286 6 Cl px - 33 -0.276333 6 Cl pz 37 -0.273496 6 Cl pz - 27 -0.233215 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.794609D-01 - MO Center= 7.2D-02, 2.8D+00, 7.7D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.547744 2 F px 12 0.440086 2 F px - 18 -0.315840 2 F pz 14 -0.253787 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.748414D-01 - MO Center= 7.9D-02, 2.7D+00, 7.6D-01, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.464558 2 F pz 14 0.371718 2 F pz - 16 0.306298 2 F px 17 -0.268929 2 F py - 20 0.259456 3 H s 12 0.246588 2 F px - 13 -0.225594 2 F py 6 -0.207731 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.452949D-01 - MO Center= 1.2D-01, 2.0D+00, 6.6D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.502217 2 F py 13 0.404034 2 F py - 36 -0.276388 6 Cl py 18 0.247694 2 F pz - 32 -0.239126 6 Cl py 14 0.195564 2 F pz - 6 0.184582 1 C s - - Vector 19 Occ=0.000000D+00 E= 1.065133D-01 - MO Center= -1.3D-01, 6.0D-01, -1.2D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.711461 1 C py 4 0.410281 1 C py - 36 0.360522 6 Cl py 32 0.218678 6 Cl py - 7 -0.186989 1 C px 9 -0.162622 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.031952D-01 - MO Center= -4.4D-01, 5.4D-01, -6.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.099937 1 C s 22 -1.382864 4 H s - 24 -1.375455 5 H s 9 -0.543402 1 C pz - 8 -0.277618 1 C py 7 -0.270130 1 C px - 20 -0.261128 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.469774D-01 - MO Center= -4.5D-01, 5.6D-01, -6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.555550 5 H s 22 1.546274 4 H s - 7 -1.241315 1 C px 9 0.720727 1 C pz - 3 -0.259451 1 C px 8 -0.166513 1 C py - 5 0.151038 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.492343D-01 - MO Center= 2.6D-01, 1.2D+00, 6.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.740207 3 H s 9 -1.365285 1 C pz - 6 -1.345453 1 C s 7 -0.714543 1 C px - 8 -0.677815 1 C py 24 -0.481949 5 H s - 22 -0.449892 4 H s 15 -0.282762 2 F s - 17 0.250724 2 F py 5 -0.179295 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.347332D-01 - MO Center= 4.5D-01, -1.7D+00, 4.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.729975 6 Cl s 34 -1.615862 6 Cl s - 26 -0.407203 6 Cl s 32 -0.357314 6 Cl py - 36 0.311559 6 Cl py 6 -0.287286 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.175050D-01 - MO Center= 1.5D-01, -7.7D-01, 1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.865803 6 Cl pz 9 -0.772282 1 C pz - 37 -0.755278 6 Cl pz 32 0.410285 6 Cl py - 36 -0.376568 6 Cl py 8 -0.371044 1 C py - 19 0.359570 3 H s 31 0.352052 6 Cl px - 7 -0.337473 1 C px 5 0.314061 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.286958D-01 - MO Center= 2.6D-01, -8.6D-01, 2.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.948552 6 Cl px 35 -0.848164 6 Cl px - 7 -0.631445 1 C px 33 -0.462209 6 Cl pz - 37 0.415617 6 Cl pz 3 0.287249 1 C px - 9 0.284868 1 C pz 23 -0.281224 5 H s - 27 -0.276730 6 Cl px 21 0.269113 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.141918D-01 - MO Center= 1.8D-01, -8.1D-01, 1.2D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.082621 6 Cl py 32 -0.946933 6 Cl py - 34 0.665815 6 Cl s 8 0.617062 1 C py - 30 -0.561502 6 Cl s 37 -0.458445 6 Cl pz - 35 -0.435283 6 Cl px 33 0.419240 6 Cl pz - 31 0.393798 6 Cl px 19 -0.280147 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.300701D-01 - MO Center= 2.1D-02, 2.6D-01, 7.7D-03, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.222098 1 C px 35 -0.641985 6 Cl px - 3 -0.634540 1 C px 31 0.568179 6 Cl px - 23 0.459458 5 H s 9 -0.444561 1 C pz - 21 -0.359326 4 H s 37 0.279838 6 Cl pz - 33 -0.248056 6 Cl pz 5 0.244231 1 C pz - - Vector 28 Occ=0.000000D+00 E= 9.343506D-01 - MO Center= -1.2D-01, 2.6D-02, -1.4D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.312123 1 C pz 5 -0.635786 1 C pz - 37 -0.636756 6 Cl pz 33 0.573968 6 Cl pz - 7 0.493421 1 C px 36 -0.431429 6 Cl py - 19 -0.365834 3 H s 32 0.352089 6 Cl py - 21 0.317725 4 H s 20 -0.272613 3 H s - - - center of mass - -------------- - x = 0.30465709 y = 0.40271589 z = 0.61016085 - - moments of inertia (a.u.) - ------------------ - 876.368252107942 69.025788192900 -7.519369733047 - 69.025788192900 54.017620300662 -67.931654826050 - -7.519369733047 -67.931654826050 859.527145060654 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.39 1.99 0.44 1.46 1.14 1.35 - 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.66 0.51 0.16 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.74 2.00 1.96 5.91 1.07 2.94 0.96 2.91 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.918819 0.000000 9.445177 - 1 0 1 0 -1.403855 0.000000 14.710006 - 1 0 0 1 -1.967807 0.000000 19.259059 - - 2 2 0 0 -19.615347 0.000000 15.113733 - 2 1 1 0 0.705720 0.000000 -29.929136 - 2 1 0 1 -0.485514 0.000000 9.937846 - 2 0 2 0 -48.163077 0.000000 411.515236 - 2 0 1 1 -5.429021 0.000000 38.906313 - 2 0 0 2 -21.306969 0.000000 32.227005 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.387723 1.469074 -0.411307 0.030566 0.081646 0.073488 - 2 F 0.137763 5.389093 1.466901 0.004093 0.005019 0.008918 - 3 H 0.359654 2.232945 1.047920 -0.046395 -0.051814 -0.093533 - 4 H 0.610543 1.267789 -2.135898 -0.002970 -0.014199 0.009498 - 5 H -2.295445 0.872873 -0.462711 0.013436 -0.012729 0.000138 - 6 Cl 0.697465 -2.763523 0.592675 0.001270 -0.007923 0.001492 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.61946234441245 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41058209 1.30768631 -0.48750351 2.000 - 2 0.29831850 5.47540350 1.76595940 1.720 - 3 0.25991805 2.31773135 0.90334055 1.300 - 4 0.57234602 1.16536431 -2.23075629 1.300 - 5 -2.34088035 0.77464890 -0.56311265 1.300 - 6 0.74313637 -2.57258294 0.70965346 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 188 ) 188 - 2 ( 28, 463 ) 463 - 3 ( 5, 26 ) 26 - 4 ( 12, 149 ) 149 - 5 ( 14, 143 ) 143 - 6 ( 27, 466 ) 466 - number of -cosmo- surface points = 108 - molecular surface = 90.665 angstrom**2 - molecular volume = 56.112 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 52.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 52.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.879D+04 #integrals = 1.762D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6275799100 2.82D-02 1.04D-02 51.9 - 2 -595.6276552026 1.33D-03 1.00D-03 51.9 - 3 -595.6276569288 2.79D-04 2.33D-04 52.0 - 4 -595.6276573544 5.89D-05 4.94D-05 52.1 - 5 -595.6276575645 1.08D-05 8.74D-06 52.2 - 6 -595.6276576256 3.45D-07 2.65D-07 52.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6276576256 - (electrostatic) solvation energy = 595.6276576256 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.627657625560 - One-electron energy = -1001.657334434914 - Two-electron energy = 318.809750107278 - Nuclear repulsion energy = 80.820765572916 - COSMO energy = 6.399161129160 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0453 - 2 -25.8183 - 3 -11.2368 - 4 -10.4352 - 5 -7.8986 - 6 -7.8966 - 7 -7.8966 - 8 -1.2459 - 9 -1.0380 - 10 -0.9365 - 11 -0.6483 - 12 -0.6192 - 13 -0.4362 - 14 -0.4153 - 15 -0.4138 - 16 -0.3535 - 17 -0.3511 - 18 -0.3337 - 19 0.1135 - 20 0.3040 - 21 0.3462 - 22 0.4845 - 23 0.7313 - 24 0.8101 - 25 0.8202 - 26 0.8930 - 27 0.9329 - 28 0.9381 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.245924D+00 - MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.823657 2 F s 10 -0.252406 2 F s - 11 0.229400 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.038012D+00 - MO Center= 1.9D-01, -6.8D-01, 1.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.473137 6 Cl s 34 0.413804 6 Cl s - 26 -0.381893 6 Cl s 6 0.351940 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.365175D-01 - MO Center= -2.9D-02, 7.0D-02, -6.2D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.537636 1 C s 34 -0.356068 6 Cl s - 30 -0.322619 6 Cl s 26 0.271405 6 Cl s - 2 0.195194 1 C s 1 -0.180663 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.482702D-01 - MO Center= -1.6D-01, 8.3D-01, -1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.332045 1 C pz 9 0.257364 1 C pz - 19 0.254895 3 H s 4 0.191541 1 C py - 3 0.176625 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.191660D-01 - MO Center= -3.0D-01, 5.8D-01, -4.6D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.345117 1 C px 7 0.258460 1 C px - 21 0.232264 4 H s 23 -0.225494 5 H s - 5 -0.208538 1 C pz 22 0.164411 4 H s - 24 -0.159869 5 H s 9 -0.156605 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.361821D-01 - MO Center= 2.7D-01, -8.3D-01, 2.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.480280 6 Cl py 36 0.442475 6 Cl py - 28 -0.228245 6 Cl py 8 -0.174074 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.153490D-01 - MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.489056 6 Cl pz 37 0.469445 6 Cl pz - 31 0.267126 6 Cl px 35 0.256659 6 Cl px - 29 -0.229366 6 Cl pz 32 0.151017 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.137807D-01 - MO Center= 3.8D-01, -1.3D+00, 3.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.498459 6 Cl px 35 0.478222 6 Cl px - 33 -0.289213 6 Cl pz 37 -0.277280 6 Cl pz - 27 -0.233530 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.534928D-01 - MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.559529 2 F px 12 0.444577 2 F px - 18 -0.308142 2 F pz 14 -0.244973 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.511387D-01 - MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.510656 2 F pz 14 0.402842 2 F pz - 16 0.310646 2 F px 12 0.246287 2 F px - 17 -0.217754 2 F py 20 0.182585 3 H s - 13 -0.181213 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.337057D-01 - MO Center= 1.6D-01, 2.6D+00, 8.5D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.547883 2 F py 13 0.445182 2 F py - 6 0.281405 1 C s 20 -0.265092 3 H s - 18 0.222746 2 F pz 14 0.179068 2 F pz - 9 0.171356 1 C pz 36 -0.152570 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.134762D-01 - MO Center= -9.3D-02, 3.1D-01, -1.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.747860 1 C py 36 0.462670 6 Cl py - 4 0.376652 1 C py 32 0.250462 6 Cl py - 6 -0.227774 1 C s 7 -0.217377 1 C px - 34 0.212406 6 Cl s 9 -0.209743 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.039875D-01 - MO Center= -4.7D-01, 4.9D-01, -7.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.066335 1 C s 22 -1.382904 4 H s - 24 -1.389647 5 H s 9 -0.601593 1 C pz - 7 -0.317858 1 C px 8 -0.222678 1 C py - 20 -0.192003 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.461544D-01 - MO Center= -4.6D-01, 5.1D-01, -7.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.549751 4 H s 24 -1.545140 5 H s - 7 -1.251093 1 C px 9 0.723866 1 C pz - 3 -0.254054 1 C px 8 -0.164927 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.844924D-01 - MO Center= 1.9D-01, 1.2D+00, 5.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.692624 3 H s 6 -1.353641 1 C s - 9 -1.282736 1 C pz 8 -0.850628 1 C py - 7 -0.635769 1 C px 24 -0.432320 5 H s - 22 -0.407604 4 H s 15 -0.325812 2 F s - 17 0.308872 2 F py 5 -0.178002 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.312591D-01 - MO Center= 4.9D-01, -1.6D+00, 4.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.712887 6 Cl s 34 -1.628335 6 Cl s - 32 -0.399969 6 Cl py 26 -0.397661 6 Cl s - 36 0.323894 6 Cl py 6 -0.265032 1 C s - 20 0.153813 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.100989D-01 - MO Center= 2.2D-01, -8.2D-01, 2.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.862202 6 Cl pz 37 -0.746735 6 Cl pz - 9 -0.599239 1 C pz 32 0.501551 6 Cl py - 36 -0.479816 6 Cl py 8 -0.414684 1 C py - 31 0.359555 6 Cl px 19 0.337241 3 H s - 35 -0.304674 6 Cl px 5 0.262805 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.202278D-01 - MO Center= 3.0D-01, -9.3D-01, 2.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.973874 6 Cl px 35 -0.875414 6 Cl px - 7 -0.508796 1 C px 33 -0.496864 6 Cl pz - 37 0.450025 6 Cl pz 27 -0.283170 6 Cl px - 23 -0.250483 5 H s 3 0.248158 1 C px - 9 0.249336 1 C pz 21 0.244706 4 H s - - Vector 26 Occ=0.000000D+00 E= 8.930229D-01 - MO Center= 1.3D-01, -5.8D-01, 8.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.088274 6 Cl py 34 0.878745 6 Cl s - 32 -0.836091 6 Cl py 8 0.823000 1 C py - 30 -0.668519 6 Cl s 37 -0.562612 6 Cl pz - 33 0.472851 6 Cl pz 35 -0.474540 6 Cl px - 31 0.391336 6 Cl px 4 -0.363158 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.329219D-01 - MO Center= -1.2D-02, 3.3D-01, -1.8D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.239865 1 C px 3 -0.639587 1 C px - 35 -0.611896 6 Cl px 9 -0.558265 1 C pz - 31 0.497377 6 Cl px 23 0.460341 5 H s - 21 -0.405551 4 H s 37 0.302745 6 Cl pz - 5 0.294912 1 C pz 33 -0.247825 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.380663D-01 - MO Center= -1.3D-01, 7.3D-02, -1.7D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.313907 1 C pz 5 -0.638850 1 C pz - 37 -0.574307 6 Cl pz 7 0.566369 1 C px - 33 0.476839 6 Cl pz 36 -0.476757 6 Cl py - 8 0.430715 1 C py 19 -0.398153 3 H s - 32 0.372344 6 Cl py 21 0.295666 4 H s - - - center of mass - -------------- - x = 0.36536494 y = 0.49350019 z = 0.73358853 - - moments of inertia (a.u.) - ------------------ - 860.849704599225 55.251203304332 -12.639083495589 - 55.251203304332 68.477283934666 -86.285387307421 - -12.639083495589 -86.285387307421 831.845281764932 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.49 1.99 0.42 1.49 1.18 1.41 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.66 0.49 0.17 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.60 2.00 1.96 5.91 1.08 2.95 0.94 2.77 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.003175 0.000000 11.346076 - 1 0 1 0 -2.366514 0.000000 17.648584 - 1 0 0 1 -2.325070 0.000000 23.142194 - - 2 2 0 0 -19.583932 0.000000 17.075548 - 2 1 1 0 -0.361779 0.000000 -21.564956 - 2 1 0 1 -0.803318 0.000000 15.183814 - 2 0 2 0 -48.939222 0.000000 399.919797 - 2 0 1 1 -7.481268 0.000000 51.220974 - 2 0 0 2 -22.240933 0.000000 44.164202 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.410582 1.307686 -0.487504 0.019618 0.096231 0.057629 - 2 F 0.298319 5.475404 1.765959 -0.000038 0.004916 0.001396 - 3 H 0.259918 2.317731 0.903341 -0.031580 -0.067251 -0.071759 - 4 H 0.572346 1.165364 -2.230756 -0.001885 -0.010157 0.008606 - 5 H -2.340880 0.774649 -0.563113 0.011211 -0.009771 0.001243 - 6 Cl 0.743136 -2.572583 0.709653 0.002674 -0.013968 0.002886 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.62765762555978 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.43148153 1.15160771 -0.55331504 2.000 - 2 0.45900724 5.56134383 2.06518881 1.720 - 3 0.16021497 2.39324030 0.75728114 1.300 - 4 0.53251450 1.06180159 -2.32345528 1.300 - 5 -2.38804430 0.67865424 -0.67557718 1.300 - 6 0.79004564 -2.37839623 0.82745852 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 191 ) 191 - 2 ( 28, 480 ) 480 - 3 ( 3, 4 ) 4 - 4 ( 13, 159 ) 159 - 5 ( 14, 150 ) 150 - 6 ( 26, 455 ) 455 - number of -cosmo- surface points = 107 - molecular surface = 90.814 angstrom**2 - molecular volume = 56.143 angstrom**3 - G(cav/disp) = 1.314 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 53.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 53.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.833D+04 #integrals = 1.749D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6411689706 2.58D-02 9.84D-03 52.9 - 2 -595.6412305358 1.23D-03 1.00D-03 53.0 - 3 -595.6412322395 2.65D-04 2.29D-04 53.1 - 4 -595.6412324695 5.69D-05 4.94D-05 53.1 - 5 -595.6412326367 1.19D-05 1.04D-05 53.2 - 6 -595.6412325857 1.76D-06 1.26D-06 53.3 - 7 -595.6412326450 3.68D-07 1.67D-07 53.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6412326450 - (electrostatic) solvation energy = 595.6412326450 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.641232644964 - One-electron energy = -1002.534301236803 - Two-electron energy = 319.164122919866 - Nuclear repulsion energy = 81.305098591908 - COSMO energy = 6.423847080066 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0627 - 2 -25.8102 - 3 -11.2288 - 4 -10.4535 - 5 -7.9171 - 6 -7.9145 - 7 -7.9145 - 8 -1.2373 - 9 -1.0595 - 10 -0.9282 - 11 -0.6330 - 12 -0.6107 - 13 -0.4572 - 14 -0.4270 - 15 -0.4249 - 16 -0.3468 - 17 -0.3462 - 18 -0.3309 - 19 0.1317 - 20 0.3050 - 21 0.3438 - 22 0.4903 - 23 0.7296 - 24 0.8077 - 25 0.8143 - 26 0.8758 - 27 0.9388 - 28 0.9456 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.237316D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.825944 2 F s 10 -0.252879 2 F s - 11 0.229541 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.059549D+00 - MO Center= 2.2D-01, -7.1D-01, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.491764 6 Cl s 34 0.415572 6 Cl s - 26 -0.394309 6 Cl s 6 0.334798 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.281737D-01 - MO Center= -6.7D-02, 1.4D-01, -1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.565421 1 C s 34 -0.341273 6 Cl s - 30 -0.304243 6 Cl s 26 0.254021 6 Cl s - 2 0.191506 1 C s 1 -0.184351 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.330233D-01 - MO Center= -1.8D-01, 7.5D-01, -1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.308769 1 C pz 9 0.250177 1 C pz - 19 0.250703 3 H s 4 0.215932 1 C py - 8 0.173159 1 C py 3 0.165875 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.107298D-01 - MO Center= -3.0D-01, 4.8D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.335841 1 C px 7 0.260734 1 C px - 21 0.228904 4 H s 23 -0.218029 5 H s - 5 -0.207001 1 C pz 22 0.165727 4 H s - 9 -0.161618 1 C pz 24 -0.159259 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.572045D-01 - MO Center= 2.6D-01, -7.9D-01, 2.7D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.461426 6 Cl py 36 0.397864 6 Cl py - 28 -0.218547 6 Cl py 8 -0.187646 1 C py - 4 -0.165248 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.269782D-01 - MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.465050 6 Cl pz 37 0.434589 6 Cl pz - 31 0.273932 6 Cl px 35 0.256349 6 Cl px - 32 0.220533 6 Cl py 29 -0.216800 6 Cl pz - 36 0.206289 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.249378D-01 - MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.490383 6 Cl px 35 0.459121 6 Cl px - 33 -0.312348 6 Cl pz 37 -0.291955 6 Cl pz - 27 -0.228401 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.468282D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.632938 2 F px 12 0.501601 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.461623D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.582789 2 F pz 14 0.460703 2 F pz - 17 -0.250982 2 F py 13 -0.202146 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.308542D-01 - MO Center= 2.3D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.544608 2 F py 13 0.444027 2 F py - 20 -0.337978 3 H s 6 0.314078 1 C s - 18 0.231207 2 F pz 14 0.188918 2 F pz - 9 0.178816 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.316938D-01 - MO Center= -4.6D-02, 8.5D-02, -8.6D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.766348 1 C py 36 0.557086 6 Cl py - 6 -0.448975 1 C s 4 0.340060 1 C py - 34 0.314134 6 Cl s 9 -0.274715 1 C pz - 32 0.266514 6 Cl py 7 -0.253905 1 C px - 37 -0.212181 6 Cl pz 35 -0.188851 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.049508D-01 - MO Center= -5.1D-01, 4.4D-01, -7.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.037068 1 C s 24 -1.398773 5 H s - 22 -1.360931 4 H s 9 -0.640567 1 C pz - 7 -0.360917 1 C px 20 -0.180713 3 H s - 30 0.157633 6 Cl s 8 -0.156830 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.437757D-01 - MO Center= -4.6D-01, 4.6D-01, -7.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.544996 4 H s 24 -1.509338 5 H s - 7 -1.247376 1 C px 9 0.721209 1 C pz - 3 -0.249173 1 C px 8 -0.158274 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.903441D-01 - MO Center= 1.1D-01, 1.2D+00, 4.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.492414 3 H s 6 -1.227672 1 C s - 9 -1.133410 1 C pz 8 -0.933601 1 C py - 7 -0.536249 1 C px 24 -0.399922 5 H s - 22 -0.371715 4 H s 15 -0.296521 2 F s - 17 0.296984 2 F py 5 -0.180697 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.295855D-01 - MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.697136 6 Cl s 34 -1.650200 6 Cl s - 32 -0.428036 6 Cl py 26 -0.388125 6 Cl s - 36 0.316515 6 Cl py 6 -0.224298 1 C s - 8 -0.188119 1 C py 33 0.183780 6 Cl pz - 31 0.156113 6 Cl px 20 0.154666 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.076727D-01 - MO Center= 2.9D-01, -8.7D-01, 3.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.862301 6 Cl pz 37 -0.749173 6 Cl pz - 32 0.590178 6 Cl py 36 -0.576655 6 Cl py - 9 -0.418648 1 C pz 8 -0.391996 1 C py - 31 0.363126 6 Cl px 35 -0.306569 6 Cl px - 19 0.304443 3 H s 29 -0.250910 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.143249D-01 - MO Center= 3.3D-01, -9.6D-01, 3.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.999921 6 Cl px 35 -0.908638 6 Cl px - 33 -0.517176 6 Cl pz 37 0.471217 6 Cl pz - 7 -0.387576 1 C px 27 -0.289617 6 Cl px - 23 -0.226287 5 H s 21 0.219542 4 H s - 3 0.211855 1 C px 9 0.197818 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.758147D-01 - MO Center= 1.4D-01, -5.5D-01, 1.1D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.123694 6 Cl py 34 1.082567 6 Cl s - 8 0.942784 1 C py 32 -0.775815 6 Cl py - 30 -0.758344 6 Cl s 37 -0.674409 6 Cl pz - 33 0.518668 6 Cl pz 35 -0.515254 6 Cl px - 4 -0.385235 1 C py 31 0.384157 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.387586D-01 - MO Center= -8.0D-02, 3.5D-01, -3.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.180168 1 C px 9 -0.759449 1 C pz - 3 -0.615120 1 C px 35 -0.569258 6 Cl px - 21 -0.464866 4 H s 23 0.435775 5 H s - 31 0.417352 6 Cl px 5 0.395406 1 C pz - 37 0.356046 6 Cl pz 33 -0.264492 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.456075D-01 - MO Center= -1.0D-01, 1.2D-01, -2.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.233512 1 C pz 7 0.730495 1 C px - 8 0.623355 1 C py 5 -0.591405 1 C pz - 36 -0.525030 6 Cl py 37 -0.465874 6 Cl pz - 19 -0.442129 3 H s 32 0.382833 6 Cl py - 3 -0.356689 1 C px 33 0.344565 6 Cl pz - - - center of mass - -------------- - x = 0.42702887 y = 0.58663231 z = 0.85912247 - - moments of inertia (a.u.) - ------------------ - 849.150572363681 41.133380230944 -18.925027707354 - 41.133380230944 85.743812366321 -105.842479846413 - -18.925027707354 -105.842479846413 806.490267494774 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.58 1.99 0.40 1.50 1.21 1.48 - 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.68 0.47 0.21 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.46 2.00 1.96 5.91 1.09 2.95 0.92 2.63 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.070043 0.000000 13.277637 - 1 0 1 0 -3.092349 0.000000 20.662701 - 1 0 0 1 -2.600060 0.000000 27.091853 - - 2 2 0 0 -19.652024 0.000000 19.636169 - 2 1 1 0 -1.378489 0.000000 -12.622616 - 2 1 0 1 -1.172191 0.000000 21.574673 - 2 0 2 0 -49.213893 0.000000 389.794768 - 2 0 1 1 -9.307793 0.000000 64.974226 - 2 0 0 2 -23.288080 0.000000 58.290001 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.431482 1.151608 -0.553315 0.009327 0.077622 0.034289 - 2 F 0.459007 5.561344 2.065189 -0.000515 0.008662 0.001162 - 3 H 0.160215 2.393240 0.757281 -0.016552 -0.057417 -0.044447 - 4 H 0.532515 1.061802 -2.323455 -0.000579 -0.006598 0.004196 - 5 H -2.388044 0.678654 -0.675577 0.005619 -0.007036 0.001378 - 6 Cl 0.790046 -2.378396 0.827459 0.002700 -0.015233 0.003423 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64123264496425 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.46205701 1.01739049 -0.64017421 2.000 - 2 0.62103739 5.65010299 2.36754324 1.720 - 3 0.06025963 2.45868906 0.60707287 1.300 - 4 0.49345709 0.95677235 -2.42078879 1.300 - 5 -2.42981207 0.57439112 -0.76703607 1.300 - 6 0.83937148 -2.18909457 0.95096391 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 29, 501 ) 501 - 3 ( 0, 0 ) 0 - 4 ( 14, 163 ) 163 - 5 ( 14, 155 ) 155 - 6 ( 26, 449 ) 449 - number of -cosmo- surface points = 106 - molecular surface = 92.098 angstrom**2 - molecular volume = 56.838 angstrom**3 - G(cav/disp) = 1.320 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 54.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 54.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.813D+04 #integrals = 1.721D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6482425652 1.43D-02 6.20D-03 54.0 - 2 -595.6482620334 5.10D-04 4.30D-04 54.0 - 3 -595.6482629558 1.04D-04 9.09D-05 54.1 - 4 -595.6482629820 2.34D-05 2.05D-05 54.2 - 5 -595.6482629832 1.21D-06 7.23D-07 54.3 - 6 -595.6482630142 6.69D-07 3.79D-07 54.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6482630142 - (electrostatic) solvation energy = 595.6482630142 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.648263014169 - One-electron energy = -1002.826763422640 - Two-electron energy = 319.261988877491 - Nuclear repulsion energy = 81.513249058817 - COSMO energy = 6.403262472162 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0732 - 2 -25.8039 - 3 -11.2258 - 4 -10.4652 - 5 -7.9289 - 6 -7.9258 - 7 -7.9258 - 8 -1.2300 - 9 -1.0773 - 10 -0.9205 - 11 -0.6172 - 12 -0.6091 - 13 -0.4759 - 14 -0.4331 - 15 -0.4317 - 16 -0.3409 - 17 -0.3407 - 18 -0.3263 - 19 0.1499 - 20 0.3064 - 21 0.3433 - 22 0.4617 - 23 0.7289 - 24 0.8079 - 25 0.8105 - 26 0.8672 - 27 0.9445 - 28 0.9533 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.230019D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.829273 2 F s 10 -0.253347 2 F s - 11 0.229483 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.077301D+00 - MO Center= 2.4D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.499628 6 Cl s 34 0.408602 6 Cl s - 26 -0.398482 6 Cl s 6 0.328374 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.205060D-01 - MO Center= -9.3D-02, 1.4D-01, -1.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.577469 1 C s 34 -0.339914 6 Cl s - 30 -0.298350 6 Cl s 26 0.247548 6 Cl s - 2 0.186266 1 C s 1 -0.184458 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.171842D-01 - MO Center= -1.8D-01, 6.7D-01, -1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.288391 1 C pz 19 0.244538 3 H s - 9 0.243318 1 C pz 4 0.231940 1 C py - 8 0.197405 1 C py 3 0.152329 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.090612D-01 - MO Center= -3.0D-01, 4.0D-01, -5.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.330336 1 C px 7 0.263727 1 C px - 21 0.224242 4 H s 23 -0.213312 5 H s - 5 -0.203225 1 C pz 9 -0.163429 1 C pz - 22 0.161312 4 H s 24 -0.154992 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.759012D-01 - MO Center= 2.6D-01, -7.0D-01, 2.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.428482 6 Cl py 36 0.344571 6 Cl py - 28 -0.202264 6 Cl py 8 -0.197340 1 C py - 33 -0.187656 6 Cl pz 4 -0.181854 1 C py - 31 -0.158383 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.331195D-01 - MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.441059 6 Cl pz 37 0.405981 6 Cl pz - 32 0.291462 6 Cl py 36 0.268120 6 Cl py - 31 0.248754 6 Cl px 35 0.229300 6 Cl px - 29 -0.204730 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.316613D-01 - MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.493638 6 Cl px 35 0.455250 6 Cl px - 33 -0.309692 6 Cl pz 37 -0.285254 6 Cl pz - 27 -0.229017 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.409448D-01 - MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.637780 2 F px 12 0.505216 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.407484D-01 - MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.563291 2 F pz 14 0.445969 2 F pz - 17 -0.312207 2 F py 13 -0.248091 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.263331D-01 - MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.521103 2 F py 13 0.421866 2 F py - 20 -0.345206 3 H s 6 0.301893 1 C s - 18 0.285103 2 F pz 14 0.231344 2 F pz - 9 0.161400 1 C pz 8 0.157580 1 C py - - Vector 19 Occ=0.000000D+00 E= 1.499203D-01 - MO Center= -1.1D-02, -4.4D-02, -5.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.758775 1 C py 6 -0.654560 1 C s - 36 0.614844 6 Cl py 34 0.410296 6 Cl s - 9 -0.346934 1 C pz 4 0.307276 1 C py - 37 -0.302029 6 Cl pz 7 -0.294018 1 C px - 32 0.263812 6 Cl py 35 -0.247054 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.063603D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.018744 1 C s 24 -1.387496 5 H s - 22 -1.353515 4 H s 9 -0.656874 1 C pz - 7 -0.377635 1 C px 20 -0.205872 3 H s - 30 0.170676 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.433132D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.541791 4 H s 24 -1.510989 5 H s - 7 -1.257527 1 C px 9 0.723507 1 C pz - 3 -0.246851 1 C px 8 -0.163053 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.616776D-01 - MO Center= 4.0D-02, 1.3D+00, 3.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.216842 3 H s 6 -1.025876 1 C s - 9 -0.983911 1 C pz 8 -0.939805 1 C py - 7 -0.440086 1 C px 24 -0.370134 5 H s - 22 -0.360977 4 H s 17 0.243167 2 F py - 15 -0.226532 2 F s 5 -0.175184 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.289398D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.691796 6 Cl s 34 -1.682111 6 Cl s - 32 -0.430127 6 Cl py 26 -0.381955 6 Cl s - 36 0.288162 6 Cl py 33 0.219508 6 Cl pz - 8 -0.208304 1 C py 31 0.179137 6 Cl px - 6 -0.171506 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.078913D-01 - MO Center= 3.5D-01, -9.1D-01, 4.0D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.865528 6 Cl pz 37 -0.771073 6 Cl pz - 32 0.656133 6 Cl py 36 -0.630986 6 Cl py - 31 0.367935 6 Cl px 35 -0.321546 6 Cl px - 8 -0.285629 1 C py 9 -0.276174 1 C pz - 19 0.255844 3 H s 29 -0.250484 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.104952D-01 - MO Center= 3.6D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.010127 6 Cl px 35 -0.925731 6 Cl px - 33 -0.538376 6 Cl pz 37 0.494786 6 Cl pz - 7 -0.308118 1 C px 27 -0.291727 6 Cl px - 23 -0.208542 5 H s 21 0.204385 4 H s - 3 0.184026 1 C px 9 0.166747 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.672102D-01 - MO Center= 2.0D-01, -6.0D-01, 2.0D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.254551 6 Cl s 36 1.200175 6 Cl py - 8 0.926376 1 C py 30 -0.836074 6 Cl s - 32 -0.790879 6 Cl py 37 -0.732771 6 Cl pz - 35 -0.566435 6 Cl px 33 0.513609 6 Cl pz - 31 0.391234 6 Cl px 9 -0.343865 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.445150D-01 - MO Center= -8.7D-02, 3.6D-01, -8.2D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.254319 1 C px 9 -0.728253 1 C pz - 3 -0.646734 1 C px 35 -0.568904 6 Cl px - 21 -0.463650 4 H s 23 0.460092 5 H s - 31 0.380246 6 Cl px 5 0.373450 1 C pz - 37 0.328849 6 Cl pz 33 -0.221498 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.532958D-01 - MO Center= -1.7D-01, 1.4D-01, -3.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.214142 1 C pz 8 0.791947 1 C py - 7 0.613036 1 C px 5 -0.602703 1 C pz - 19 -0.479495 3 H s 37 -0.464386 6 Cl pz - 36 -0.458589 6 Cl py 4 -0.370335 1 C py - 32 0.309768 6 Cl py 3 -0.306562 1 C px - - - center of mass - -------------- - x = 0.48869050 y = 0.68157794 z = 0.98492386 - - moments of inertia (a.u.) - ------------------ - 844.769583099894 26.992051370570 -26.900575517605 - 26.992051370570 107.226105083175 -125.939261478850 - -26.900575517605 -125.939261478850 786.042497398386 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.66 1.99 0.38 1.52 1.22 1.55 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 - 3 H 1 0.70 0.46 0.24 - 4 H 1 0.72 0.47 0.24 - 5 H 1 0.72 0.47 0.24 - 6 Cl 17 17.36 2.00 1.96 5.91 1.10 2.97 0.90 2.53 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.170232 0.000000 15.210214 - 1 0 1 0 -3.603146 0.000000 23.730515 - 1 0 0 1 -2.885905 0.000000 31.052478 - - 2 2 0 0 -19.774835 0.000000 22.880541 - 2 1 1 0 -2.361290 0.000000 -3.252484 - 2 1 0 1 -1.647962 0.000000 29.283162 - 2 0 2 0 -49.769917 0.000000 382.280260 - 2 0 1 1 -11.145742 0.000000 79.830057 - 2 0 0 2 -24.493710 0.000000 75.097037 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.462057 1.017390 -0.640174 -0.000631 0.036362 0.007895 - 2 F 0.621037 5.650103 2.367543 0.001629 0.011115 0.004661 - 3 H 0.060260 2.458689 0.607073 -0.006373 -0.031848 -0.019118 - 4 H 0.493457 0.956772 -2.420789 -0.000044 -0.003471 0.002872 - 5 H -2.429812 0.574391 -0.767036 0.003409 -0.003773 0.001115 - 6 Cl 0.839371 -2.189095 0.950964 0.002010 -0.008385 0.002576 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.37 | - ---------------------------------------- - | WALL | 0.08 | 0.37 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.64826301416929 - neb: sum0a,sum0b,sum0,sum0_old= 0.15033712432278556 0.12036750707116994 0.12036750707116994 0.15033712432278556 1 T 0.10000000000000002 - neb: imax,Gmax= 99 9.5125391650058080E-002 - - neb: Path Energy # 3 - neb: ---------------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.74825511977599 - neb: 3 -595.70743562105656 - neb: 4 -595.65921933770278 - neb: 5 -595.62678033340740 - neb: 6 -595.61946234441245 - neb: 7 -595.62765762555978 - neb: 8 -595.64123264496425 - neb: 9 -595.64826301416929 - neb: 10 -595.64682363509269 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264714259776 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.74825511977599 -C -0.148434 1.145579 -0.036267 -F -0.261844 2.657506 0.149912 -H 0.383508 0.998296 0.827663 -H 0.400483 0.880134 -0.922689 -H -1.109600 0.663989 -0.033087 -Cl 0.271405 -1.864300 0.066106 - 6 - energy= -595.70743562105656 -C -0.165578 1.063480 -0.084525 -F -0.176394 2.701892 0.308553 -H 0.337267 1.036527 0.761337 -H 0.380198 0.826787 -0.977238 -H -1.137672 0.612327 -0.088441 -Cl 0.297698 -1.759810 0.131951 - 6 - energy= -595.65921933770278 -C -0.180532 0.970053 -0.131692 -F -0.093136 2.752568 0.464993 -H 0.290255 1.082054 0.695189 -H 0.361204 0.774680 -1.029533 -H -1.164591 0.561880 -0.141312 -Cl 0.322319 -1.660032 0.193992 - 6 - energy= -595.62678033340740 -C -0.193423 0.871571 -0.176181 -F -0.010573 2.803915 0.620158 -H 0.241553 1.132086 0.627039 -H 0.342471 0.723360 -1.080110 -H -1.190268 0.512318 -0.192920 -Cl 0.345758 -1.562046 0.253652 - 6 - energy= -595.61946234441245 -C -0.205174 0.777400 -0.217654 -F 0.072901 2.851784 0.776250 -H 0.190321 1.181623 0.554535 -H 0.323085 0.670885 -1.130268 -H -1.214697 0.461904 -0.244856 -Cl 0.369082 -1.462393 0.313630 - 6 - energy= -595.62765762555978 -C -0.217271 0.691998 -0.257976 -F 0.157863 2.897458 0.934505 -H 0.137543 1.226490 0.478027 -H 0.302872 0.616684 -1.180465 -H -1.238740 0.409926 -0.297986 -Cl 0.393251 -1.361352 0.375532 - 6 - energy= -595.64123264496425 -C -0.228330 0.609404 -0.292802 -F 0.242896 2.942935 1.092850 -H 0.084782 1.266448 0.400736 -H 0.281794 0.561881 -1.229519 -H -1.263698 0.359128 -0.357500 -Cl 0.418074 -1.258593 0.437872 - 6 - energy= -595.64826301416929 -C -0.244510 0.538380 -0.338765 -F 0.328639 2.989905 1.252849 -H 0.031888 1.301082 0.321249 -H 0.261126 0.506302 -1.281026 -H -1.285801 0.303955 -0.405898 -Cl 0.444176 -1.158418 0.503228 - 6 - energy= -595.64682363509269 -C -0.260082 0.465317 -0.381633 -F 0.414123 3.040166 1.412717 -H -0.019845 1.332382 0.243257 -H 0.240698 0.451436 -1.331036 -H -1.309431 0.250979 -0.459095 -Cl 0.470054 -1.059075 0.567428 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+00 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 3 -595.664778 -595.626780 -595.762647 -595.619462 0.09513 0.02586 0.00406 0.00066 55.9 - - - it,converged= 3 F - neb: iteration # 4 - neb: using fixed point - neb: ||,= 6.6064571660445076E-002 0.18072900271927508 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28269096 2.17582401 -0.06951095 2.000 - 2 -0.49301733 5.01143946 0.28401234 1.720 - 3 0.72722089 1.87757474 1.56621280 1.300 - 4 0.75456712 1.66463974 -1.74689631 1.300 - 5 -2.09905816 1.25618701 -0.06624128 1.300 - 6 0.51523496 -3.51741353 0.13000435 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 175 ) 175 - 2 ( 24, 370 ) 370 - 3 ( 9, 131 ) 131 - 4 ( 10, 140 ) 140 - 5 ( 14, 131 ) 131 - 6 ( 28, 509 ) 509 - number of -cosmo- surface points = 103 - molecular surface = 90.577 angstrom**2 - molecular volume = 55.966 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -25760,3416 +21003,280 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.670D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7495707860 3.00D-02 8.69D-03 55.0 - 2 -595.7496347235 5.61D-04 2.10D-04 55.1 - 3 -595.7496351026 4.98D-05 2.27D-05 55.1 - 4 -595.7496349967 1.88D-06 8.84D-07 55.2 - 5 -595.7496350808 6.52D-07 2.55D-07 55.3 + 1 -595.6494086803 1.21D-02 5.24D-03 56.0 + 2 -595.6494205403 3.30D-04 2.85D-04 56.1 + 3 -595.6494205770 7.10D-05 6.34D-05 56.3 + 4 -595.6494205792 1.56D-05 1.39D-05 56.5 + 5 -595.6494205796 3.44D-06 3.07D-06 56.7 + 6 -595.6494205746 7.57D-07 6.78D-07 56.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7496350808 - (electrostatic) solvation energy = 595.7496350808 (******** kcal/mol) + sol phase energy = -595.6494205746 + (electrostatic) solvation energy = 595.6494205746 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.749635080762 - One-electron energy = -1000.358763869419 - Two-electron energy = 317.701834127196 - Nuclear repulsion energy = 80.400874292648 - COSMO energy = 6.506420368812 + Total SCF energy = -595.649420574614 + One-electron energy = -1002.822288426230 + Two-electron energy = 319.212319690750 + Nuclear repulsion energy = 81.463790452575 + COSMO energy = 6.496757708291 - Time for solution = 0.4s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -103.9734 - 2 -26.0889 - 3 -11.2222 - 4 -10.3624 - 5 -7.8252 - 6 -7.8252 - 7 -7.8252 - 8 -1.4975 - 9 -0.9503 - 10 -0.9293 - 11 -0.6494 - 12 -0.6334 - 13 -0.5846 - 14 -0.5121 - 15 -0.5114 - 16 -0.3636 - 17 -0.3633 - 18 -0.3601 - 19 0.2923 - 20 0.3200 - 21 0.3641 - 22 0.3780 - 23 0.7375 - 24 0.8650 - 25 0.8686 - 26 0.8731 - 27 0.9425 - 28 0.9555 + 1 -104.0744 + 2 -25.8089 + 3 -11.2281 + 4 -10.4663 + 5 -7.9300 + 6 -7.9269 + 7 -7.9269 + 8 -1.2349 + 9 -1.0784 + 10 -0.9236 + 11 -0.6221 + 12 -0.6116 + 13 -0.4765 + 14 -0.4345 + 15 -0.4329 + 16 -0.3458 + 17 -0.3456 + 18 -0.3313 + 19 0.1469 + 20 0.3051 + 21 0.3420 + 22 0.4569 + 23 0.7277 + 24 0.8061 + 25 0.8092 + 26 0.8661 + 27 0.9416 + 28 0.9491 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.497493D+00 - MO Center= -2.5D-01, 2.5D+00, 1.4D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.780271 2 F s 10 -0.246220 2 F s - 11 0.234948 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.502750D-01 - MO Center= 1.1D-01, -6.6D-01, 4.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.429469 6 Cl s 34 0.430908 6 Cl s - 6 0.357298 1 C s 26 -0.358771 6 Cl s - 15 -0.153789 2 F s - - Vector 10 Occ=2.000000D+00 E=-9.292638D-01 - MO Center= 3.1D-02, -2.6D-02, 3.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460933 1 C s 34 -0.366120 6 Cl s - 30 -0.350404 6 Cl s 26 0.296139 6 Cl s - 15 -0.200119 2 F s 2 0.168295 1 C s - 1 -0.158927 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.493882D-01 - MO Center= -1.7D-01, 1.7D+00, 7.3D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.286165 2 F pz 14 0.264694 2 F pz - 5 0.259560 1 C pz 9 0.220266 1 C pz - 16 0.188332 2 F px 12 0.173467 2 F px - 19 0.171567 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.334337D-01 - MO Center= -2.4D-01, 1.8D+00, -2.9D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.331234 2 F px 12 0.305477 2 F px - 3 0.241762 1 C px 7 0.238805 1 C px - 18 -0.197033 2 F pz 14 -0.181682 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.846242D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.462407 2 F py 13 0.388210 2 F py - 4 -0.246415 1 C py 18 0.199578 2 F pz - 14 0.172935 2 F pz 8 -0.167277 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.120838D-01 - MO Center= -2.9D-01, 1.8D+00, -4.2D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.436296 2 F px 12 0.370226 2 F px - 3 -0.262688 1 C px 24 0.211547 5 H s - 23 0.196440 5 H s 22 -0.181997 4 H s - 18 -0.169610 2 F pz 21 -0.168746 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.114114D-01 - MO Center= -1.0D-01, 1.9D+00, 1.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.428170 2 F pz 14 0.364330 2 F pz - 5 -0.260675 1 C pz 19 -0.213622 3 H s - 16 0.187941 2 F px 20 -0.179115 3 H s - 12 0.159752 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.635537D-01 - MO Center= 2.7D-01, -1.9D+00, 6.8D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.581158 6 Cl pz 33 0.550474 6 Cl pz - 29 -0.263455 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.633352D-01 - MO Center= 2.7D-01, -1.9D+00, 6.8D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.578940 6 Cl px 31 0.548832 6 Cl px - 27 -0.262620 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.601309D-01 - MO Center= 2.7D-01, -1.8D+00, 7.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575411 6 Cl py 32 0.551640 6 Cl py - 28 -0.263288 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.922567D-01 - MO Center= -9.8D-02, 1.3D+00, 9.0D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.979128 3 H s 6 0.964347 1 C s - 8 -0.950510 1 C py 24 -0.462758 5 H s - 15 0.447351 2 F s 22 -0.447127 4 H s - 17 -0.378059 2 F py 4 -0.326043 1 C py - 7 0.279153 1 C px 9 0.253753 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.200315D-01 - MO Center= -2.8D-01, 8.4D-01, -3.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.034962 1 C s 22 -1.208756 4 H s - 24 -1.161694 5 H s 9 -0.387435 1 C pz - 20 -0.381296 3 H s 17 0.282268 2 F py - 15 -0.249024 2 F s 7 -0.193440 1 C px - 30 0.192222 6 Cl s 1 -0.171172 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.640680D-01 - MO Center= -3.6D-01, 7.8D-01, -4.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.517023 5 H s 22 1.471308 4 H s - 7 -1.200504 1 C px 9 0.683194 1 C pz - 3 -0.275583 1 C px 8 -0.168798 1 C py - 5 0.157336 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.780412D-01 - MO Center= 2.7D-01, 9.8D-01, 6.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.976826 3 H s 9 -1.219442 1 C pz - 6 -0.666406 1 C s 22 -0.649583 4 H s - 7 -0.646272 1 C px 24 -0.627042 5 H s - 8 -0.420006 1 C py 15 0.272943 2 F s - 5 -0.239607 1 C pz 17 -0.237806 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.374997D-01 - MO Center= 2.5D-01, -1.7D+00, 6.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.741551 6 Cl s 34 -1.599472 6 Cl s - 26 -0.417425 6 Cl s 6 -0.377788 1 C s - 4 -0.278548 1 C py 8 0.199618 1 C py - 20 0.162409 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.649969D-01 - MO Center= 1.7D-01, -1.3D+00, 2.6D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.098510 6 Cl pz 37 -1.012882 6 Cl pz - 9 -0.648994 1 C pz 29 -0.319484 6 Cl pz - 31 0.278191 6 Cl px 19 0.268631 3 H s - 35 -0.256510 6 Cl px 20 0.230895 3 H s - 5 0.221018 1 C pz 7 -0.204572 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.686460D-01 - MO Center= 2.3D-01, -1.5D+00, 6.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.082220 6 Cl px 35 -1.001878 6 Cl px - 7 -0.532845 1 C px 27 -0.314408 6 Cl px - 33 -0.310092 6 Cl pz 32 0.295843 6 Cl py - 37 0.286568 6 Cl pz 36 -0.267912 6 Cl py - 23 -0.224775 5 H s 21 0.196656 4 H s - - Vector 26 Occ=0.000000D+00 E= 8.730880D-01 - MO Center= 1.9D-01, -1.2D+00, 4.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.011832 6 Cl py 36 -0.898047 6 Cl py - 4 -0.480302 1 C py 8 0.414854 1 C py - 6 -0.313801 1 C s 31 -0.314787 6 Cl px - 28 -0.296526 6 Cl py 35 0.286535 6 Cl px - 23 0.181234 5 H s 34 0.169794 6 Cl s - - Vector 27 Occ=0.000000D+00 E= 9.424537D-01 - MO Center= -1.6D-01, 6.9D-01, -1.6D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.175070 1 C pz 7 0.729310 1 C px - 5 -0.603178 1 C pz 19 -0.493548 3 H s - 33 0.437199 6 Cl pz 37 -0.433204 6 Cl pz - 3 -0.388487 1 C px 23 0.274404 5 H s - 31 0.254321 6 Cl px 35 -0.252302 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.554560D-01 - MO Center= -6.3D-02, 8.7D-01, 8.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.125465 1 C px 9 -0.716272 1 C pz - 3 -0.614914 1 C px 21 -0.474122 4 H s - 23 0.453655 5 H s 5 0.389591 1 C pz - 35 -0.359636 6 Cl px 31 0.357538 6 Cl px - 33 -0.236671 6 Cl pz 37 0.237509 6 Cl pz - - - center of mass - -------------- - x = 0.06720094 y = 0.04573459 z = 0.12840704 - - moments of inertia (a.u.) - ------------------ - 980.975571614276 117.922203885853 0.717864204185 - 117.922203885853 26.691776614634 -8.779142978198 - 0.717864204185 -8.779142978198 994.475180788428 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.24 1.99 0.39 1.53 1.05 1.29 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.76 0.51 0.24 - 4 H 1 0.78 0.49 0.29 - 5 H 1 0.78 0.49 0.29 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.401089 0.000000 2.008422 - 1 0 1 0 2.172101 0.000000 3.160271 - 1 0 0 1 -0.272022 0.000000 4.102195 - - 2 2 0 0 -20.389106 0.000000 12.684287 - 2 1 1 0 2.784712 0.000000 -56.751374 - 2 1 0 1 0.011260 0.000000 -0.043723 - 2 0 2 0 -41.839439 0.000000 472.637674 - 2 0 1 1 -0.079255 0.000000 4.078107 - 2 0 0 2 -20.043957 0.000000 6.551334 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.282691 2.175824 -0.069511 0.009426 -0.049108 0.004109 - 2 F -0.493017 5.011439 0.284012 0.009696 0.036939 0.025327 - 3 H 0.727221 1.877575 1.566213 -0.020058 0.028334 -0.026714 - 4 H 0.754567 1.664640 -1.746896 0.000241 -0.011352 -0.001309 - 5 H -2.099058 1.256187 -0.066241 0.001314 -0.010506 -0.001606 - 6 Cl 0.515235 -3.517414 0.130004 -0.000620 0.005694 0.000194 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.74963508076246 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.31650451 2.02210900 -0.16293963 2.000 - 2 -0.33050880 5.09295684 0.58489144 1.720 - 3 0.64181516 1.94728665 1.44413596 1.300 - 4 0.71594650 1.56387783 -1.85313702 1.300 - 5 -2.15476122 1.15846360 -0.17270077 1.300 - 6 0.56626939 -3.31644249 0.25733097 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 177 ) 177 - 2 ( 24, 386 ) 386 - 3 ( 8, 116 ) 116 - 4 ( 10, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 502 ) 502 - number of -cosmo- surface points = 102 - molecular surface = 90.754 angstrom**2 - molecular volume = 56.065 angstrom**3 - G(cav/disp) = 1.314 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 56.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 56.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.691D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7098285385 3.13D-02 6.80D-03 55.9 - 2 -595.7099138021 1.09D-03 4.61D-04 55.9 - 3 -595.7099143741 1.14D-04 6.47D-05 56.0 - 4 -595.7099143424 1.70D-05 8.28D-06 56.1 - 5 -595.7099143073 1.74D-06 6.56D-07 56.1 - 6 -595.7099142980 1.81D-07 1.08D-07 56.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7099142980 - (electrostatic) solvation energy = 595.7099142980 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.709914297958 - One-electron energy = -1000.357143982973 - Two-electron energy = 317.846106810791 - Nuclear repulsion energy = 80.275663586916 - COSMO energy = 6.525459287308 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9756 - 2 -26.0544 - 3 -11.2295 - 4 -10.3645 - 5 -7.8274 - 6 -7.8273 - 7 -7.8273 - 8 -1.4461 - 9 -0.9595 - 10 -0.9307 - 11 -0.6463 - 12 -0.6104 - 13 -0.5332 - 14 -0.5119 - 15 -0.4976 - 16 -0.3654 - 17 -0.3651 - 18 -0.3603 - 19 0.2292 - 20 0.3108 - 21 0.3594 - 22 0.3800 - 23 0.7378 - 24 0.8573 - 25 0.8636 - 26 0.8929 - 27 0.9353 - 28 0.9501 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.446076D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.791473 2 F s 10 -0.248834 2 F s - 11 0.237613 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.594696D-01 - MO Center= 7.3D-02, -2.9D-01, 4.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.413523 1 C s 30 0.383131 6 Cl s - 34 0.377655 6 Cl s 26 -0.318573 6 Cl s - 2 0.157271 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.307266D-01 - MO Center= 9.5D-02, -4.0D-01, 6.2D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.419390 1 C s 34 -0.421195 6 Cl s - 30 -0.400537 6 Cl s 26 0.339060 6 Cl s - 2 0.156147 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.463464D-01 - MO Center= -1.3D-01, 1.4D+00, 5.3D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.305556 1 C pz 9 0.223918 1 C pz - 19 0.214918 3 H s 17 -0.173396 2 F py - 3 0.171333 1 C px 18 0.156158 2 F pz - 13 -0.152785 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.103969D-01 - MO Center= -2.3D-01, 1.4D+00, -1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.292318 1 C px 7 0.261731 1 C px - 16 0.239106 2 F px 12 0.219230 2 F px - 21 0.188060 4 H s 23 -0.185724 5 H s - 5 -0.173551 1 C pz 9 -0.155420 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.332482D-01 - MO Center= -1.7D-01, 2.3D+00, 2.4D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.417432 2 F pz 14 0.357876 2 F pz - 17 0.282825 2 F py 13 0.236529 2 F py - 16 0.198163 2 F px 4 -0.180200 1 C py - 8 -0.174787 1 C py 12 0.170737 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.119321D-01 - MO Center= -2.1D-01, 2.2D+00, 1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.469881 2 F px 12 0.402104 2 F px - 18 -0.267797 2 F pz 14 -0.229110 2 F pz - 3 -0.185055 1 C px 22 -0.164615 4 H s - 24 0.164742 5 H s - - Vector 15 Occ=2.000000D+00 E=-4.975730D-01 - MO Center= -1.1D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.392278 2 F py 13 0.327277 2 F py - 18 -0.276785 2 F pz 14 -0.238022 2 F pz - 16 -0.214616 2 F px 5 0.193697 1 C pz - 12 -0.183187 2 F px 19 0.179733 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.653603D-01 - MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.559727 6 Cl pz 33 0.531412 6 Cl pz - 29 -0.254201 6 Cl pz 35 0.157359 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.650651D-01 - MO Center= 3.0D-01, -1.7D+00, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.557189 6 Cl px 31 0.529457 6 Cl px - 27 -0.253210 6 Cl px 37 -0.155460 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.603073D-01 - MO Center= 2.9D-01, -1.6D+00, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.573767 6 Cl py 32 0.546146 6 Cl py - 28 -0.260888 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.292067D-01 - MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.709327 1 C py 17 0.425987 2 F py - 4 0.386133 1 C py 15 -0.371235 2 F s - 20 0.364797 3 H s 13 0.260690 2 F py - 9 -0.240080 1 C pz 7 -0.233014 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.107884D-01 - MO Center= -2.5D-01, 7.3D-01, -3.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.251517 1 C s 22 -1.269835 4 H s - 24 -1.244647 5 H s 20 -0.802314 3 H s - 8 -0.470530 1 C py 9 -0.219173 1 C pz - 1 -0.159212 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.594198D-01 - MO Center= -3.8D-01, 7.3D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.505806 5 H s 22 1.491251 4 H s - 7 -1.187783 1 C px 9 0.704977 1 C pz - 3 -0.270411 1 C px 8 -0.164588 1 C py - 5 0.159946 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.800176D-01 - MO Center= 2.6D-01, 9.8D-01, 6.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.232218 3 H s 9 -1.332629 1 C pz - 7 -0.748115 1 C px 6 -0.738848 1 C s - 24 -0.687651 5 H s 22 -0.658241 4 H s - 8 -0.354388 1 C py 5 -0.227394 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.377811D-01 - MO Center= 3.0D-01, -1.7D+00, 1.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.749191 6 Cl s 34 -1.601527 6 Cl s - 26 -0.420201 6 Cl s 6 -0.355946 1 C s - 4 -0.241733 1 C py 36 0.181801 6 Cl py - 32 -0.180015 6 Cl py 8 0.173002 1 C py - 20 0.150309 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.572547D-01 - MO Center= 1.2D-01, -9.9D-01, 9.9D-03, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.991301 6 Cl pz 37 -0.905383 6 Cl pz - 9 -0.830559 1 C pz 7 -0.342210 1 C px - 19 0.328861 3 H s 20 0.330368 3 H s - 31 0.328500 6 Cl px 5 0.300359 1 C pz - 35 -0.300524 6 Cl px 29 -0.288985 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.636452D-01 - MO Center= 2.4D-01, -1.2D+00, 1.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.037817 6 Cl px 35 -0.954056 6 Cl px - 7 -0.611332 1 C px 33 -0.399111 6 Cl pz - 37 0.366748 6 Cl pz 27 -0.302012 6 Cl px - 23 -0.272386 5 H s 3 0.228310 1 C px - 21 0.229235 4 H s 24 -0.179410 5 H s - - Vector 26 Occ=0.000000D+00 E= 8.928760D-01 - MO Center= 2.1D-01, -1.2D+00, 9.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.060485 6 Cl py 36 -0.950209 6 Cl py - 4 -0.390950 1 C py 6 -0.323905 1 C s - 28 -0.309583 6 Cl py 8 0.281296 1 C py - 31 -0.268079 6 Cl px 35 0.245095 6 Cl px - 33 -0.187462 6 Cl pz 37 0.173353 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.352614D-01 - MO Center= -1.1D-01, 3.1D-01, -1.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.132914 1 C pz 7 0.717836 1 C px - 5 -0.561925 1 C pz 33 0.532440 6 Cl pz - 37 -0.530936 6 Cl pz 19 -0.424346 3 H s - 3 -0.375343 1 C px 31 0.303660 6 Cl px - 35 -0.303271 6 Cl px 23 0.276458 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.500570D-01 - MO Center= -5.7D-02, 6.5D-01, 4.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.062729 1 C px 9 -0.699018 1 C pz - 3 -0.590841 1 C px 21 -0.459189 4 H s - 35 -0.447185 6 Cl px 31 0.439038 6 Cl px - 23 0.430840 5 H s 5 0.384859 1 C pz - 37 0.300644 6 Cl pz 33 -0.296309 6 Cl pz - - - center of mass - -------------- - x = 0.12931246 y = 0.14142955 z = 0.25465800 - - moments of inertia (a.u.) - ------------------ - 942.977969102720 106.720453449429 0.258009965352 - 106.720453449429 29.200299028987 -20.022910443622 - 0.258009965352 -20.022910443622 951.673637069639 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.30 1.99 0.40 1.50 1.07 1.34 - 2 F 9 9.48 1.98 0.44 2.43 1.55 3.07 - 3 H 1 0.73 0.53 0.20 - 4 H 1 0.76 0.48 0.28 - 5 H 1 0.76 0.48 0.28 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.529490 0.000000 3.955974 - 1 0 1 0 1.663675 0.000000 6.259371 - 1 0 0 1 -0.605376 0.000000 8.079310 - - 2 2 0 0 -20.244803 0.000000 12.602915 - 2 1 1 0 2.646715 0.000000 -51.042202 - 2 1 0 1 -0.029472 0.000000 1.019088 - 2 0 2 0 -42.208746 0.000000 452.536554 - 2 0 1 1 -0.466897 0.000000 10.038354 - 2 0 0 2 -20.052417 0.000000 9.913376 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.316505 2.022109 -0.162940 0.020523 -0.065535 0.020498 - 2 F -0.330509 5.092957 0.584891 0.017713 0.049511 0.042509 - 3 H 0.641815 1.947287 1.444136 -0.040028 0.041901 -0.058353 - 4 H 0.715946 1.563878 -1.853137 -0.000807 -0.017900 -0.001156 - 5 H -2.154761 1.158464 -0.172701 0.003631 -0.016743 -0.003790 - 6 Cl 0.566269 -3.316442 0.257331 -0.001032 0.008765 0.000293 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.70991429795822 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.34390480 1.83698884 -0.25302792 2.000 - 2 -0.17471207 5.19320368 0.87899753 1.720 - 3 0.55466545 2.03756663 1.32329797 1.300 - 4 0.68155197 1.46648714 -1.95308298 1.300 - 5 -2.20754161 1.06386351 -0.27166741 1.300 - 6 0.61219757 -3.12985837 0.37306376 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 174 ) 174 - 2 ( 24, 408 ) 408 - 3 ( 8, 91 ) 91 - 4 ( 11, 145 ) 145 - 5 ( 14, 137 ) 137 - 6 ( 28, 487 ) 487 - number of -cosmo- surface points = 103 - molecular surface = 89.928 angstrom**2 - molecular volume = 55.522 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 57.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 57.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.913D+04 #integrals = 1.723D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6613692436 2.07D-02 5.62D-03 56.8 - 2 -595.6614099546 4.65D-04 2.61D-04 56.8 - 3 -595.6614105834 7.53D-05 3.75D-05 56.9 - 4 -595.6614105072 1.17D-05 4.92D-06 57.0 - 5 -595.6614104446 1.70D-06 9.20D-07 57.1 - 6 -595.6614104836 3.48D-07 1.96D-07 57.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6614104836 - (electrostatic) solvation energy = 595.6614104836 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.661410483554 - One-electron energy = -1000.079854644006 - Two-electron energy = 317.866634335479 - Nuclear repulsion energy = 80.051189364700 - COSMO energy = 6.500620460272 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9825 - 2 -25.9962 - 3 -11.2412 - 4 -10.3715 - 5 -7.8344 - 6 -7.8340 - 7 -7.8340 - 8 -1.3872 - 9 -0.9737 - 10 -0.9335 - 11 -0.6542 - 12 -0.6089 - 13 -0.4827 - 14 -0.4823 - 15 -0.4558 - 16 -0.3706 - 17 -0.3701 - 18 -0.3603 - 19 0.1625 - 20 0.3081 - 21 0.3543 - 22 0.3885 - 23 0.7396 - 24 0.8448 - 25 0.8542 - 26 0.9145 - 27 0.9342 - 28 0.9413 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.387248D+00 - MO Center= -9.2D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.803342 2 F s 10 -0.250703 2 F s - 11 0.237443 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.737267D-01 - MO Center= 5.5D-02, -1.9D-01, 3.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.431568 1 C s 30 0.367253 6 Cl s - 34 0.351469 6 Cl s 26 -0.303035 6 Cl s - 2 0.170534 1 C s 1 -0.154909 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.335218D-01 - MO Center= 1.2D-01, -5.1D-01, 8.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -0.442255 6 Cl s 30 -0.416745 6 Cl s - 6 0.403482 1 C s 26 0.353397 6 Cl s - 2 0.157632 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.541947D-01 - MO Center= -1.3D-01, 1.1D+00, 9.6D-03, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.338198 1 C pz 19 0.244897 3 H s - 9 0.235092 1 C pz 3 0.189197 1 C px - 17 -0.150401 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.089068D-01 - MO Center= -2.6D-01, 9.3D-01, -2.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.337941 1 C px 7 0.264156 1 C px - 21 0.224096 4 H s 23 -0.221024 5 H s - 5 -0.200957 1 C pz 22 0.159791 4 H s - 9 -0.156991 1 C pz 24 -0.157095 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.826963D-01 - MO Center= -1.1D-01, 2.6D+00, 4.1D-01, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.542914 2 F px 12 0.459702 2 F px - 18 -0.265801 2 F pz 14 -0.224987 2 F pz - - Vector 14 Occ=2.000000D+00 E=-4.823112D-01 - MO Center= -9.1D-02, 2.6D+00, 4.2D-01, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.530946 2 F pz 14 0.450136 2 F pz - 16 0.261785 2 F px 12 0.222040 2 F px - 6 -0.164090 1 C s - - Vector 15 Occ=2.000000D+00 E=-4.557818D-01 - MO Center= -5.4D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.497318 2 F py 13 0.413792 2 F py - 8 -0.201057 1 C py 32 0.161469 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.705940D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.537624 6 Cl pz 33 0.514568 6 Cl pz - 29 -0.245705 6 Cl pz 35 0.214543 6 Cl px - 31 0.205206 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.701314D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.533482 6 Cl px 31 0.511352 6 Cl px - 27 -0.244071 6 Cl px 37 -0.215574 6 Cl pz - 33 -0.206610 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.603397D-01 - MO Center= 2.8D-01, -1.1D+00, 2.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.555496 6 Cl py 32 0.520592 6 Cl py - 28 -0.249070 6 Cl py 17 -0.208730 2 F py - 13 -0.166063 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.625203D-01 - MO Center= -1.9D-01, 1.3D+00, -6.8D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.649107 1 C py 4 0.416421 1 C py - 17 0.342268 2 F py 15 -0.239694 2 F s - 13 0.225547 2 F py 6 0.178149 1 C s - 7 -0.177967 1 C px 18 0.170058 2 F pz - 36 0.163371 6 Cl py 9 -0.158325 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.081107D-01 - MO Center= -3.2D-01, 6.7D-01, -4.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.200884 1 C s 22 -1.316456 4 H s - 24 -1.289789 5 H s 20 -0.618445 3 H s - 8 -0.422760 1 C py 9 -0.324441 1 C pz - 1 -0.153235 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.542514D-01 - MO Center= -4.0D-01, 6.7D-01, -5.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.524795 5 H s 22 1.513855 4 H s - 7 -1.200081 1 C px 9 0.717436 1 C pz - 3 -0.266752 1 C px 8 -0.165142 1 C py - 5 0.158315 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.885428D-01 - MO Center= 2.8D-01, 1.0D+00, 6.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.455870 3 H s 9 -1.379668 1 C pz - 6 -0.947569 1 C s 7 -0.781922 1 C px - 24 -0.633830 5 H s 22 -0.585727 4 H s - 8 -0.361840 1 C py 5 -0.207429 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.396005D-01 - MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.752594 6 Cl s 34 -1.606094 6 Cl s - 26 -0.420199 6 Cl s 6 -0.335950 1 C s - 32 -0.244360 6 Cl py 36 0.238341 6 Cl py - 4 -0.188610 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.447653D-01 - MO Center= 8.1D-02, -7.7D-01, -6.3D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.927924 1 C pz 33 -0.906383 6 Cl pz - 37 0.814360 6 Cl pz 7 0.412638 1 C px - 20 -0.371838 3 H s 19 -0.363295 3 H s - 5 -0.348369 1 C pz 31 -0.341021 6 Cl px - 35 0.307131 6 Cl px 29 0.265140 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.542229D-01 - MO Center= 2.4D-01, -9.7D-01, 1.4D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972710 6 Cl px 35 -0.883753 6 Cl px - 7 -0.687637 1 C px 33 -0.428322 6 Cl pz - 37 0.389401 6 Cl pz 23 -0.298181 5 H s - 3 0.282532 1 C px 27 -0.283734 6 Cl px - 21 0.266680 4 H s 9 0.250399 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.145018D-01 - MO Center= 2.3D-01, -1.1D+00, 1.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.998579 6 Cl py 36 -0.924348 6 Cl py - 33 -0.386429 6 Cl pz 37 0.373613 6 Cl pz - 31 -0.367308 6 Cl px 35 0.350703 6 Cl px - 9 -0.307159 1 C pz 6 -0.304923 1 C s - 28 -0.289104 6 Cl py 19 0.268098 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.341545D-01 - MO Center= -5.3D-02, -3.4D-02, -1.6D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.021694 1 C pz 7 0.741564 1 C px - 36 -0.536119 6 Cl py 32 0.529261 6 Cl py - 37 -0.503761 6 Cl pz 33 0.494448 6 Cl pz - 5 -0.489102 1 C pz 3 -0.377628 1 C px - 23 0.328966 5 H s 19 -0.325784 3 H s - - Vector 28 Occ=0.000000D+00 E= 9.413344D-01 - MO Center= -3.9D-02, 3.8D-01, 5.1D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.987835 1 C px 9 -0.744628 1 C pz - 3 -0.545833 1 C px 35 -0.524601 6 Cl px - 31 0.506697 6 Cl px 21 -0.446757 4 H s - 5 0.402142 1 C pz 37 0.390999 6 Cl pz - 23 0.383883 5 H s 33 -0.380010 6 Cl pz - - - center of mass - -------------- - x = 0.18818201 y = 0.22992279 z = 0.37396789 - - moments of inertia (a.u.) - ------------------ - 915.618587643697 95.027679927498 -1.260531211348 - 95.027679927498 34.700515348998 -33.922983666477 - -1.260531211348 -33.922983666477 917.620952839385 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.42 1.47 1.09 1.36 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.14 - 3 H 1 0.70 0.53 0.17 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.663463 0.000000 5.800197 - 1 0 1 0 0.913871 0.000000 9.121091 - 1 0 0 1 -1.005602 0.000000 11.833442 - - 2 2 0 0 -20.035974 0.000000 13.001108 - 2 1 1 0 2.359017 0.000000 -44.748761 - 2 1 0 1 -0.115948 0.000000 3.025147 - 2 0 2 0 -43.747828 0.000000 436.937744 - 2 0 1 1 -1.401007 0.000000 17.987757 - 2 0 0 2 -20.190301 0.000000 15.343324 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.343905 1.836989 -0.253028 0.030165 -0.036096 0.045333 - 2 F -0.174712 5.193204 0.878998 0.018949 0.036765 0.041316 - 3 H 0.554665 2.037567 1.323298 -0.053097 0.027502 -0.084867 - 4 H 0.681552 1.466487 -1.953083 -0.002704 -0.019563 0.002029 - 5 H -2.207542 1.063864 -0.271667 0.007883 -0.017873 -0.004163 - 6 Cl 0.612198 -3.129858 0.373064 -0.001196 0.009266 0.000352 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66141048355416 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36483825 1.63794303 -0.33431080 2.000 - 2 -0.02112509 5.29513523 1.16896276 1.720 - 3 0.46251612 2.14028249 1.19620415 1.300 - 4 0.64798158 1.37147820 -2.04792381 1.300 - 5 -2.25671066 0.97187004 -0.36678777 1.300 - 6 0.65443282 -2.94845757 0.48143643 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 182 ) 182 - 2 ( 25, 423 ) 423 - 3 ( 8, 65 ) 65 - 4 ( 11, 148 ) 148 - 5 ( 14, 142 ) 142 - 6 ( 28, 483 ) 483 - number of -cosmo- surface points = 107 - molecular surface = 90.501 angstrom**2 - molecular volume = 55.956 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 58.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 58.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42392 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.898D+04 #integrals = 1.752D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6289172327 2.06D-02 5.12D-03 57.7 - 2 -595.6289535416 6.11D-04 4.44D-04 57.8 - 3 -595.6289539375 9.87D-05 7.40D-05 57.9 - 4 -595.6289540673 1.38D-05 7.67D-06 58.0 - 5 -595.6289538598 1.76D-06 1.33D-06 58.1 - 6 -595.6289539409 5.72D-07 2.60D-07 58.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6289539409 - (electrostatic) solvation energy = 595.6289539409 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.628953940921 - One-electron energy = -1000.281025694732 - Two-electron energy = 318.093671470046 - Nuclear repulsion energy = 80.089502753165 - COSMO energy = 6.468897530600 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9997 - 2 -25.9171 - 3 -11.2504 - 4 -10.3888 - 5 -7.8519 - 6 -7.8510 - 7 -7.8510 - 8 -1.3240 - 9 -0.9940 - 10 -0.9387 - 11 -0.6627 - 12 -0.6206 - 13 -0.4276 - 14 -0.4271 - 15 -0.4200 - 16 -0.3830 - 17 -0.3824 - 18 -0.3567 - 19 0.1203 - 20 0.3039 - 21 0.3491 - 22 0.4115 - 23 0.7383 - 24 0.8297 - 25 0.8405 - 26 0.9242 - 27 0.9334 - 28 0.9347 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.324028D+00 - MO Center= -1.2D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.813583 2 F s 10 -0.251507 2 F s - 11 0.233844 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.939835D-01 - MO Center= 7.9D-02, -3.3D-01, 4.6D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.415818 1 C s 30 0.394401 6 Cl s - 34 0.365179 6 Cl s 26 -0.322708 6 Cl s - 2 0.164191 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.386887D-01 - MO Center= 9.3D-02, -3.5D-01, 6.2D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.434287 1 C s 34 -0.425849 6 Cl s - 30 -0.396915 6 Cl s 26 0.336636 6 Cl s - 2 0.174014 1 C s 1 -0.153860 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.627106D-01 - MO Center= -1.3D-01, 9.9D-01, -3.1D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.351077 1 C pz 19 0.255759 3 H s - 9 0.248018 1 C pz 3 0.193657 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.206125D-01 - MO Center= -2.8D-01, 7.6D-01, -3.7D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.350950 1 C px 7 0.258460 1 C px - 21 0.233163 4 H s 23 -0.229394 5 H s - 5 -0.209135 1 C pz 22 0.163867 4 H s - 24 -0.160132 5 H s 9 -0.153956 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.276228D-01 - MO Center= -1.4D-02, 2.8D+00, 6.0D-01, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.527629 2 F px 12 0.434289 2 F px - 18 -0.333123 2 F pz 14 -0.274142 2 F pz - - Vector 14 Occ=2.000000D+00 E=-4.271326D-01 - MO Center= 4.9D-02, 1.6D+00, 4.6D-01, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.418353 2 F pz 14 0.345053 2 F pz - 16 0.256345 2 F px 32 0.251337 6 Cl py - 36 0.223888 6 Cl py 12 0.211731 2 F px - 8 -0.208969 1 C py 6 -0.155029 1 C s - - Vector 15 Occ=2.000000D+00 E=-4.200319D-01 - MO Center= 4.3D-02, 1.8D+00, 4.8D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.426225 2 F py 13 0.353625 2 F py - 18 -0.240128 2 F pz 32 0.235093 6 Cl py - 36 0.232179 6 Cl py 16 -0.209870 2 F px - 14 -0.198898 2 F pz 12 -0.173924 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.829627D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.522205 6 Cl pz 33 0.510637 6 Cl pz - 29 -0.242689 6 Cl pz 35 0.226768 6 Cl px - 31 0.221378 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.824034D-01 - MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.519200 6 Cl px 31 0.508843 6 Cl px - 27 -0.241679 6 Cl px 37 -0.232473 6 Cl pz - 33 -0.227823 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.567495D-01 - MO Center= 1.9D-01, 3.5D-01, 4.1D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.453772 6 Cl py 32 0.411430 6 Cl py - 17 -0.382636 2 F py 13 -0.306870 2 F py - 28 -0.197184 6 Cl py 18 -0.171451 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.202795D-01 - MO Center= -1.6D-01, 9.5D-01, -9.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.669959 1 C py 4 0.427373 1 C py - 36 0.256036 6 Cl py 17 0.232425 2 F py - 32 0.174744 6 Cl py 7 -0.168422 1 C px - 13 0.158576 2 F py 18 0.155737 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.039026D-01 - MO Center= -3.8D-01, 6.1D-01, -6.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.139635 1 C s 22 -1.369100 4 H s - 24 -1.330264 5 H s 9 -0.456962 1 C pz - 20 -0.400210 3 H s 8 -0.331832 1 C py - 7 -0.196757 1 C px 1 -0.151060 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.491190D-01 - MO Center= -4.4D-01, 6.2D-01, -6.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.554804 5 H s 22 1.525842 4 H s - 7 -1.224592 1 C px 9 0.716969 1 C pz - 3 -0.264373 1 C px 8 -0.167980 1 C py - 5 0.154458 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.115346D-01 - MO Center= 2.9D-01, 1.1D+00, 7.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.615651 3 H s 9 -1.380525 1 C pz - 6 -1.168172 1 C s 7 -0.758702 1 C px - 24 -0.546824 5 H s 22 -0.505685 4 H s - 8 -0.483144 1 C py 5 -0.190684 1 C pz - 15 -0.172006 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.383107D-01 - MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744515 6 Cl s 34 -1.609315 6 Cl s - 26 -0.415300 6 Cl s 32 -0.305798 6 Cl py - 6 -0.303556 1 C s 36 0.283346 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.297462D-01 - MO Center= 1.0D-01, -7.4D-01, 3.3D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.888588 1 C pz 33 -0.879525 6 Cl pz - 37 0.776794 6 Cl pz 7 0.392304 1 C px - 19 -0.366443 3 H s 5 -0.347146 1 C pz - 20 -0.347892 3 H s 31 -0.345382 6 Cl px - 32 -0.321228 6 Cl py 35 0.304851 6 Cl px - - Vector 25 Occ=0.000000D+00 E= 8.405038D-01 - MO Center= 2.4D-01, -8.5D-01, 1.7D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.943517 6 Cl px 35 -0.846719 6 Cl px - 7 -0.700801 1 C px 33 -0.434937 6 Cl pz - 37 0.391398 6 Cl pz 3 0.304350 1 C px - 23 -0.300551 5 H s 9 0.286965 1 C pz - 21 0.278530 4 H s 27 -0.275622 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.242369D-01 - MO Center= 2.4D-01, -1.0D+00, 1.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.955711 6 Cl py 36 -0.959728 6 Cl py - 37 0.453729 6 Cl pz 33 -0.445350 6 Cl pz - 35 0.437744 6 Cl px 31 -0.429970 6 Cl px - 34 -0.372323 6 Cl s 30 0.357057 6 Cl s - 8 -0.332402 1 C py 19 0.325165 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.334266D-01 - MO Center= 3.4D-02, 6.2D-02, -1.2D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.184475 1 C px 3 -0.612929 1 C px - 36 -0.555460 6 Cl py 35 -0.546947 6 Cl px - 31 0.514378 6 Cl px 32 0.513621 6 Cl py - 23 0.495455 5 H s 9 0.448919 1 C pz - 19 -0.213051 3 H s 34 -0.210957 6 Cl s - - Vector 28 Occ=0.000000D+00 E= 9.347399D-01 - MO Center= -1.2D-01, 1.1D-01, 1.6D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.216404 1 C pz 37 -0.631083 6 Cl pz - 5 -0.610292 1 C pz 33 0.596335 6 Cl pz - 21 0.493026 4 H s 7 -0.409845 1 C px - 35 0.312315 6 Cl px 36 -0.299944 6 Cl py - 31 -0.287371 6 Cl px 32 0.264808 6 Cl py - - - center of mass - -------------- - x = 0.24568780 y = 0.31408509 z = 0.48997787 - - moments of inertia (a.u.) - ------------------ - 894.185153701264 82.411811934461 -3.761226479318 - 82.411811934461 42.837623695888 -50.160528690186 - -3.761226479318 -50.160528690186 887.725938666211 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.35 1.99 0.44 1.45 1.11 1.36 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 - 3 H 1 0.67 0.52 0.15 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.87 2.00 1.96 5.91 1.06 2.94 0.98 3.03 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.799530 0.000000 7.599990 - 1 0 1 0 -0.204747 0.000000 11.843727 - 1 0 0 1 -1.489586 0.000000 15.480712 - - 2 2 0 0 -19.780078 0.000000 13.810002 - 2 1 1 0 1.709973 0.000000 -37.709515 - 2 1 0 1 -0.254529 0.000000 5.919699 - 2 0 2 0 -46.239772 0.000000 423.637386 - 2 0 1 1 -3.181507 0.000000 27.686500 - 2 0 0 2 -20.580633 0.000000 22.668555 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.364838 1.637943 -0.334311 0.032149 0.025711 0.063254 - 2 F -0.021125 5.295135 1.168963 0.012291 0.015319 0.025292 - 3 H 0.462516 2.140282 1.196204 -0.052455 -0.010635 -0.093267 - 4 H 0.647982 1.371478 -2.047924 -0.003217 -0.017610 0.006031 - 5 H -2.256711 0.971870 -0.366788 0.011543 -0.015849 -0.002210 - 6 Cl 0.654433 -2.948458 0.481436 -0.000310 0.003064 0.000900 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.62895394092118 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38390230 1.45015375 -0.40951067 2.000 - 2 0.13543451 5.38675682 1.46207559 1.720 - 3 0.36408314 2.24172879 1.05833022 1.300 - 4 0.61218482 1.27308232 -2.14116501 1.300 - 5 -2.30191969 0.87746370 -0.46304170 1.300 - 6 0.69637604 -2.76093396 0.59089253 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 187 ) 187 - 2 ( 26, 446 ) 446 - 3 ( 7, 41 ) 41 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 108 - molecular surface = 90.872 angstrom**2 - molecular volume = 56.231 angstrom**3 - G(cav/disp) = 1.314 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 59.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 59.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.893D+04 #integrals = 1.768D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6225270388 3.09D-02 9.65D-03 58.7 - 2 -595.6226251888 1.65D-03 1.07D-03 58.8 - 3 -595.6226273492 3.07D-04 1.89D-04 58.9 - 4 -595.6226276378 5.92D-05 3.81D-05 59.0 - 5 -595.6226276171 1.08D-05 6.52D-06 59.1 - 6 -595.6226276391 8.28D-07 5.22D-07 59.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6226276391 - (electrostatic) solvation energy = 595.6226276391 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.622627639101 - One-electron energy = -1001.009806266016 - Two-electron energy = 318.511607950952 - Nuclear repulsion energy = 80.454588598025 - COSMO energy = 6.420982077937 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0244 - 2 -25.8506 - 3 -11.2462 - 4 -10.4138 - 5 -7.8770 - 6 -7.8756 - 7 -7.8756 - 8 -1.2732 - 9 -1.0165 - 10 -0.9395 - 11 -0.6574 - 12 -0.6231 - 13 -0.4230 - 14 -0.4008 - 15 -0.3996 - 16 -0.3786 - 17 -0.3739 - 18 -0.3446 - 19 0.1086 - 20 0.3027 - 21 0.3470 - 22 0.4485 - 23 0.7347 - 24 0.8174 - 25 0.8281 - 26 0.9130 - 27 0.9324 - 28 0.9371 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.273220D+00 - MO Center= 7.1D-02, 2.8D+00, 7.6D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820202 2 F s 10 -0.251915 2 F s - 11 0.230414 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.016463D+00 - MO Center= 1.4D-01, -5.9D-01, 1.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.445842 6 Cl s 34 0.401193 6 Cl s - 6 0.374015 1 C s 26 -0.362156 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.394714D-01 - MO Center= 1.9D-02, -6.4D-02, -5.6D-03, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.497223 1 C s 34 -0.381200 6 Cl s - 30 -0.349461 6 Cl s 26 0.295726 6 Cl s - 2 0.192143 1 C s 1 -0.172195 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.573628D-01 - MO Center= -1.4D-01, 9.0D-01, -6.6D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345875 1 C pz 9 0.255419 1 C pz - 19 0.256268 3 H s 3 0.187601 1 C px - 4 0.157686 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.231343D-01 - MO Center= -2.9D-01, 6.6D-01, -4.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.350121 1 C px 7 0.257413 1 C px - 21 0.233868 4 H s 23 -0.228625 5 H s - 5 -0.210336 1 C pz 22 0.163046 4 H s - 24 -0.159701 5 H s 9 -0.155261 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.229552D-01 - MO Center= 2.4D-01, -5.3D-01, 2.9D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.461344 6 Cl py 36 0.437640 6 Cl py - 28 -0.219619 6 Cl py 8 -0.176171 1 C py - 17 0.171174 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.008131D-01 - MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.492656 6 Cl pz 37 0.486915 6 Cl pz - 31 0.262092 6 Cl px 35 0.259130 6 Cl px - 29 -0.232500 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-3.996408D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.495758 6 Cl px 35 0.489721 6 Cl px - 33 -0.275451 6 Cl pz 37 -0.272077 6 Cl pz - 27 -0.233782 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.785582D-01 - MO Center= 7.1D-02, 2.8D+00, 7.6D-01, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548163 2 F px 12 0.440184 2 F px - 18 -0.316199 2 F pz 14 -0.253936 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.739084D-01 - MO Center= 7.7D-02, 2.7D+00, 7.5D-01, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.470316 2 F pz 14 0.376122 2 F pz - 16 0.308198 2 F px 17 -0.257690 2 F py - 20 0.255839 3 H s 12 0.247975 2 F px - 13 -0.216479 2 F py 6 -0.203641 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.446311D-01 - MO Center= 1.2D-01, 2.0D+00, 6.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508428 2 F py 13 0.408971 2 F py - 36 -0.271737 6 Cl py 18 0.240531 2 F pz - 32 -0.234637 6 Cl py 6 0.190516 1 C s - 14 0.189876 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.085835D-01 - MO Center= -1.3D-01, 5.7D-01, -1.2D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.717213 1 C py 4 0.409848 1 C py - 36 0.369080 6 Cl py 32 0.221634 6 Cl py - 7 -0.185840 1 C px 9 -0.159431 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.026729D-01 - MO Center= -4.4D-01, 5.5D-01, -6.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.096486 1 C s 22 -1.373736 4 H s - 24 -1.373381 5 H s 9 -0.541084 1 C pz - 7 -0.276018 1 C px 20 -0.268308 3 H s - 8 -0.254239 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.469626D-01 - MO Center= -4.5D-01, 5.7D-01, -6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.548069 4 H s 24 -1.550580 5 H s - 7 -1.242176 1 C px 9 0.722413 1 C pz - 3 -0.259061 1 C px 8 -0.166068 1 C py - 5 0.151061 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.485041D-01 - MO Center= 2.5D-01, 1.2D+00, 6.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.693905 3 H s 9 -1.346530 1 C pz - 6 -1.304003 1 C s 7 -0.701919 1 C px - 8 -0.679806 1 C py 24 -0.478899 5 H s - 22 -0.449286 4 H s 15 -0.286827 2 F s - 17 0.254351 2 F py 5 -0.181625 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.346676D-01 - MO Center= 4.5D-01, -1.7D+00, 4.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.729520 6 Cl s 34 -1.617733 6 Cl s - 26 -0.406631 6 Cl s 32 -0.362702 6 Cl py - 36 0.313519 6 Cl py 6 -0.273662 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.174409D-01 - MO Center= 1.7D-01, -8.0D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.877897 6 Cl pz 37 -0.766868 6 Cl pz - 9 -0.737594 1 C pz 32 0.406984 6 Cl py - 36 -0.375336 6 Cl py 31 0.358347 6 Cl px - 8 -0.356323 1 C py 19 0.351329 3 H s - 7 -0.320000 1 C px 35 -0.309945 6 Cl px - - Vector 25 Occ=0.000000D+00 E= 8.280917D-01 - MO Center= 2.6D-01, -8.9D-01, 2.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.954940 6 Cl px 35 -0.854274 6 Cl px - 7 -0.614046 1 C px 33 -0.464270 6 Cl pz - 37 0.417681 6 Cl pz 3 0.281672 1 C px - 9 0.279183 1 C pz 27 -0.278528 6 Cl px - 23 -0.276430 5 H s 21 0.264496 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.130416D-01 - MO Center= 1.7D-01, -7.9D-01, 1.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.120461 6 Cl py 32 -0.969825 6 Cl py - 34 0.695356 6 Cl s 8 0.614626 1 C py - 30 -0.581016 6 Cl s 37 -0.415365 6 Cl pz - 35 -0.409926 6 Cl px 33 0.376599 6 Cl pz - 31 0.367409 6 Cl px 28 0.271442 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.324170D-01 - MO Center= 2.4D-02, 2.7D-01, 6.4D-03, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.232783 1 C px 3 -0.639043 1 C px - 35 -0.641950 6 Cl px 31 0.563305 6 Cl px - 9 -0.457472 1 C pz 23 0.458268 5 H s - 21 -0.367236 4 H s 37 0.272792 6 Cl pz - 5 0.248104 1 C pz 33 -0.239762 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.371120D-01 - MO Center= -1.3D-01, 4.1D-02, -1.4D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.319381 1 C pz 37 -0.657299 6 Cl pz - 5 -0.645837 1 C pz 33 0.586880 6 Cl pz - 7 0.497744 1 C px 19 -0.386979 3 H s - 36 -0.348831 6 Cl py 8 0.304616 1 C py - 21 0.303995 4 H s 20 -0.278075 3 H s - - - center of mass - -------------- - x = 0.30412285 y = 0.40036635 z = 0.60831116 - - moments of inertia (a.u.) - ------------------ - 874.759085288576 68.881053624226 -7.415763606734 - 68.881053624226 53.815415965897 -67.885366771833 - -7.415763606734 -67.885366771833 858.034515347208 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.40 1.99 0.44 1.46 1.15 1.36 - 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.66 0.50 0.16 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.73 2.00 1.96 5.91 1.07 2.94 0.96 2.90 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.905876 0.000000 9.428238 - 1 0 1 0 -1.445680 0.000000 14.638131 - 1 0 0 1 -1.954835 0.000000 19.200913 - - 2 2 0 0 -19.612970 0.000000 15.099502 - 2 1 1 0 0.703198 0.000000 -29.883663 - 2 1 0 1 -0.480306 0.000000 9.861046 - 2 0 2 0 -48.153786 0.000000 410.774904 - 2 0 1 1 -5.432068 0.000000 38.825739 - 2 0 0 2 -21.296532 0.000000 32.099855 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.383902 1.450154 -0.409511 0.025806 0.076658 0.063822 - 2 F 0.135435 5.386757 1.462076 0.003668 0.004591 0.008119 - 3 H 0.364083 2.241729 1.058330 -0.040367 -0.047414 -0.082122 - 4 H 0.612185 1.273082 -2.141165 -0.002233 -0.013176 0.008230 - 5 H -2.301920 0.877464 -0.463042 0.011674 -0.012107 0.000258 - 6 Cl 0.696376 -2.760934 0.590893 0.001451 -0.008553 0.001692 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.62262763910121 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.40606415 1.28711704 -0.48473200 2.000 - 2 0.29666382 5.47223066 1.76209150 1.720 - 3 0.26259420 2.32974982 0.91141316 1.300 - 4 0.57377249 1.16954723 -2.23476915 1.300 - 5 -2.34593222 0.77850724 -0.56308473 1.300 - 6 0.74122238 -2.56890057 0.70666218 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 186 ) 186 - 2 ( 28, 462 ) 462 - 3 ( 5, 27 ) 27 - 4 ( 13, 151 ) 151 - 5 ( 14, 149 ) 149 - 6 ( 27, 465 ) 465 - number of -cosmo- surface points = 109 - molecular surface = 90.666 angstrom**2 - molecular volume = 56.047 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 60.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 60.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.879D+04 #integrals = 1.763D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6308544370 3.48D-02 1.25D-02 59.8 - 2 -595.6309732214 1.81D-03 1.38D-03 59.8 - 3 -595.6309750611 3.87D-04 3.24D-04 59.9 - 4 -595.6309755642 8.14D-05 6.86D-05 60.0 - 5 -595.6309756881 1.78D-05 1.51D-05 60.1 - 6 -595.6309756922 2.32D-06 1.21D-06 60.2 - 7 -595.6309756875 1.09D-06 6.63D-07 60.2 - 8 -595.6309757383 3.37D-07 2.44D-07 60.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6309757383 - (electrostatic) solvation energy = 595.6309757383 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.630975738280 - One-electron energy = -1001.859471440201 - Two-electron energy = 318.907147460431 - Nuclear repulsion energy = 80.920058045062 - COSMO energy = 6.401290196429 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0469 - 2 -25.8186 - 3 -11.2354 - 4 -10.4369 - 5 -7.9003 - 6 -7.8982 - 7 -7.8982 - 8 -1.2463 - 9 -1.0391 - 10 -0.9339 - 11 -0.6429 - 12 -0.6174 - 13 -0.4383 - 14 -0.4164 - 15 -0.4148 - 16 -0.3538 - 17 -0.3515 - 18 -0.3336 - 19 0.1166 - 20 0.3040 - 21 0.3464 - 22 0.4838 - 23 0.7312 - 24 0.8102 - 25 0.8197 - 26 0.8916 - 27 0.9356 - 28 0.9416 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.246301D+00 - MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.823464 2 F s 10 -0.252396 2 F s - 11 0.229435 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.039093D+00 - MO Center= 2.0D-01, -7.1D-01, 1.7D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.478892 6 Cl s 34 0.418306 6 Cl s - 26 -0.386399 6 Cl s 6 0.343635 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.339433D-01 - MO Center= -4.0D-02, 9.6D-02, -7.6D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.544833 1 C s 34 -0.349748 6 Cl s - 30 -0.314878 6 Cl s 26 0.265030 6 Cl s - 2 0.195808 1 C s 1 -0.182202 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.429079D-01 - MO Center= -1.6D-01, 8.3D-01, -1.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.329708 1 C pz 9 0.258513 1 C pz - 19 0.253436 3 H s 4 0.190850 1 C py - 3 0.175222 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.174464D-01 - MO Center= -3.0D-01, 5.7D-01, -4.5D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.344000 1 C px 7 0.258679 1 C px - 21 0.231690 4 H s 23 -0.225033 5 H s - 5 -0.207685 1 C pz 22 0.165048 4 H s - 24 -0.160275 5 H s 9 -0.156621 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.383120D-01 - MO Center= 2.7D-01, -8.3D-01, 2.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.479432 6 Cl py 36 0.439117 6 Cl py - 28 -0.227785 6 Cl py 8 -0.175441 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.164128D-01 - MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.489509 6 Cl pz 37 0.468759 6 Cl pz - 31 0.266448 6 Cl px 35 0.255393 6 Cl px - 29 -0.229460 6 Cl pz 32 0.151660 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.148127D-01 - MO Center= 3.8D-01, -1.3D+00, 3.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.499183 6 Cl px 35 0.477879 6 Cl px - 33 -0.288795 6 Cl pz 37 -0.276268 6 Cl pz - 27 -0.233751 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.538078D-01 - MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.560983 2 F px 12 0.445771 2 F px - 18 -0.305804 2 F pz 14 -0.243156 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.515494D-01 - MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.515336 2 F pz 14 0.406666 2 F pz - 16 0.308752 2 F px 12 0.244814 2 F px - 17 -0.210332 2 F py 13 -0.175203 2 F py - 20 0.175688 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.335591D-01 - MO Center= 1.6D-01, 2.6D+00, 8.5D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.549635 2 F py 13 0.446745 2 F py - 6 0.284211 1 C s 20 -0.266071 3 H s - 18 0.215982 2 F pz 9 0.175518 1 C pz - 14 0.173814 2 F pz 36 -0.151837 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.165849D-01 - MO Center= -8.6D-02, 2.8D-01, -1.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.753199 1 C py 36 0.473721 6 Cl py - 4 0.374996 1 C py 6 -0.254566 1 C s - 32 0.253037 6 Cl py 34 0.221410 6 Cl s - 7 -0.217513 1 C px 9 -0.208545 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.039831D-01 - MO Center= -4.7D-01, 5.0D-01, -7.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.062039 1 C s 22 -1.381658 4 H s - 24 -1.382091 5 H s 9 -0.604949 1 C pz - 7 -0.319925 1 C px 8 -0.198083 1 C py - 20 -0.198102 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.463995D-01 - MO Center= -4.6D-01, 5.1D-01, -7.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.545247 4 H s 24 -1.545698 5 H s - 7 -1.252751 1 C px 9 0.723465 1 C pz - 3 -0.253726 1 C px 8 -0.165392 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.837910D-01 - MO Center= 1.9D-01, 1.2D+00, 5.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.641572 3 H s 6 -1.312679 1 C s - 9 -1.257638 1 C pz 8 -0.850041 1 C py - 7 -0.620650 1 C px 24 -0.424654 5 H s - 22 -0.401166 4 H s 15 -0.329811 2 F s - 17 0.312148 2 F py 5 -0.179976 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.312264D-01 - MO Center= 4.9D-01, -1.6D+00, 4.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.712031 6 Cl s 34 -1.631343 6 Cl s - 32 -0.405607 6 Cl py 26 -0.396808 6 Cl s - 36 0.324512 6 Cl py 6 -0.251817 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.101679D-01 - MO Center= 2.3D-01, -8.5D-01, 2.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.873487 6 Cl pz 37 -0.758851 6 Cl pz - 9 -0.560285 1 C pz 32 0.499808 6 Cl py - 36 -0.480307 6 Cl py 8 -0.391979 1 C py - 31 0.368407 6 Cl px 19 0.327546 3 H s - 35 -0.313336 6 Cl px 5 0.255571 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.196927D-01 - MO Center= 3.0D-01, -9.5D-01, 2.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.978481 6 Cl px 35 -0.880562 6 Cl px - 33 -0.501230 6 Cl pz 7 -0.489275 1 C px - 37 0.454430 6 Cl pz 27 -0.284398 6 Cl px - 23 -0.245538 5 H s 9 0.243140 1 C pz - 3 0.241740 1 C px 21 0.240512 4 H s - - Vector 26 Occ=0.000000D+00 E= 8.916103D-01 - MO Center= 1.3D-01, -5.9D-01, 8.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.119658 6 Cl py 34 0.908325 6 Cl s - 32 -0.852065 6 Cl py 8 0.823525 1 C py - 30 -0.685365 6 Cl s 37 -0.540653 6 Cl pz - 35 -0.466161 6 Cl px 33 0.448872 6 Cl pz - 31 0.379934 6 Cl px 4 -0.359605 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.355885D-01 - MO Center= -1.4D-02, 3.3D-01, -1.7D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.247216 1 C px 3 -0.642683 1 C px - 35 -0.606399 6 Cl px 9 -0.572952 1 C pz - 31 0.486615 6 Cl px 23 0.461446 5 H s - 21 -0.410600 4 H s 5 0.300530 1 C pz - 37 0.301604 6 Cl pz 33 -0.243910 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.415669D-01 - MO Center= -1.3D-01, 8.7D-02, -1.8D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.312538 1 C pz 5 -0.646219 1 C pz - 37 -0.584047 6 Cl pz 7 0.568910 1 C px - 33 0.477245 6 Cl pz 8 0.463284 1 C py - 36 -0.428055 6 Cl py 19 -0.409335 3 H s - 32 0.332598 6 Cl py 21 0.291381 4 H s - - - center of mass - -------------- - x = 0.36471111 y = 0.49120822 z = 0.73154901 - - moments of inertia (a.u.) - ------------------ - 858.914345578926 54.922066809932 -12.483057216449 - 54.922066809932 68.174018137046 -86.498756928468 - -12.483057216449 -86.498756928468 830.008237206872 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.50 1.99 0.42 1.48 1.19 1.42 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.66 0.48 0.18 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.59 2.00 1.96 5.91 1.08 2.95 0.94 2.76 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.986566 0.000000 11.324804 - 1 0 1 0 -2.399327 0.000000 17.579273 - 1 0 0 1 -2.300637 0.000000 23.077248 - - 2 2 0 0 -19.585918 0.000000 17.022962 - 2 1 1 0 -0.366865 0.000000 -21.438841 - 2 1 0 1 -0.795590 0.000000 15.068269 - 2 0 2 0 -48.835650 0.000000 399.036698 - 2 0 1 1 -7.460867 0.000000 51.250167 - 2 0 0 2 -22.232039 0.000000 43.985734 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.406064 1.287117 -0.484732 0.015317 0.088304 0.048105 - 2 F 0.296664 5.472231 1.762091 -0.000315 0.004835 0.001001 - 3 H 0.262594 2.329750 0.911413 -0.026461 -0.060480 -0.061363 - 4 H 0.573772 1.169547 -2.234769 -0.001251 -0.009074 0.007399 - 5 H -2.345932 0.778507 -0.563085 0.009956 -0.009341 0.001873 - 6 Cl 0.741222 -2.568901 0.706662 0.002754 -0.014243 0.002985 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.63097573828009 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.43039804 1.13722153 -0.55719153 2.000 - 2 0.45851363 5.55731125 2.06344706 1.720 - 3 0.16141072 2.40506250 0.76348629 1.300 - 4 0.53269732 1.06390062 -2.32419451 1.300 - 5 -2.38801744 0.67972494 -0.67450630 1.300 - 6 0.78805032 -2.37496941 0.82653995 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 189 ) 189 - 2 ( 28, 481 ) 481 - 3 ( 4, 6 ) 6 - 4 ( 13, 158 ) 158 - 5 ( 14, 150 ) 150 - 6 ( 26, 455 ) 455 - number of -cosmo- surface points = 108 - molecular surface = 90.749 angstrom**2 - molecular volume = 56.086 angstrom**3 - G(cav/disp) = 1.314 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 62.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 62.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 108 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 108 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.833D+04 #integrals = 1.749D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6433031052 3.13D-02 1.23D-02 60.9 - 2 -595.6433836135 1.06D-03 8.66D-04 61.0 - 3 -595.6433849021 2.24D-04 1.97D-04 61.1 - 4 -595.6433853940 4.78D-05 4.20D-05 61.2 - 5 -595.6433854032 8.43D-06 7.25D-06 61.2 - 6 -595.6433853105 1.52D-06 8.38D-07 61.3 - 7 -595.6433853657 9.05D-07 5.79D-07 61.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6433853657 - (electrostatic) solvation energy = 595.6433853657 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.643385365657 - One-electron energy = -1002.703521343315 - Two-electron energy = 319.245301649943 - Nuclear repulsion energy = 81.387766501157 - COSMO energy = 6.427067826559 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0634 - 2 -25.8111 - 3 -11.2277 - 4 -10.4544 - 5 -7.9179 - 6 -7.9153 - 7 -7.9153 - 8 -1.2381 - 9 -1.0605 - 10 -0.9264 - 11 -0.6282 - 12 -0.6112 - 13 -0.4587 - 14 -0.4274 - 15 -0.4255 - 16 -0.3476 - 17 -0.3469 - 18 -0.3310 - 19 0.1339 - 20 0.3056 - 21 0.3450 - 22 0.4872 - 23 0.7297 - 24 0.8081 - 25 0.8140 - 26 0.8755 - 27 0.9394 - 28 0.9485 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238102D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.825755 2 F s 10 -0.252869 2 F s - 11 0.229600 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.060453D+00 - MO Center= 2.3D-01, -7.2D-01, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.493876 6 Cl s 34 0.416707 6 Cl s - 26 -0.395885 6 Cl s 6 0.331438 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.263739D-01 - MO Center= -7.3D-02, 1.4D-01, -1.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.568157 1 C s 34 -0.339229 6 Cl s - 30 -0.301313 6 Cl s 26 0.251575 6 Cl s - 2 0.191139 1 C s 1 -0.184714 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.281759D-01 - MO Center= -1.7D-01, 7.5D-01, -1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.306351 1 C pz 9 0.250791 1 C pz - 19 0.249183 3 H s 4 0.214813 1 C py - 8 0.174290 1 C py 3 0.165379 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.111969D-01 - MO Center= -3.0D-01, 4.8D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.335078 1 C px 7 0.260027 1 C px - 21 0.229129 4 H s 23 -0.217838 5 H s - 5 -0.207393 1 C pz 22 0.165233 4 H s - 9 -0.162052 1 C pz 24 -0.158739 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.587023D-01 - MO Center= 2.6D-01, -7.8D-01, 2.7D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.459711 6 Cl py 36 0.394303 6 Cl py - 28 -0.217686 6 Cl py 8 -0.188885 1 C py - 4 -0.166817 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.273776D-01 - MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.465084 6 Cl pz 37 0.434127 6 Cl pz - 31 0.271104 6 Cl px 35 0.253423 6 Cl px - 32 0.223095 6 Cl py 29 -0.216747 6 Cl pz - 36 0.208448 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.254600D-01 - MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.491868 6 Cl px 35 0.459965 6 Cl px - 33 -0.310391 6 Cl pz 37 -0.289815 6 Cl pz - 27 -0.229030 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.475789D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.632780 2 F px 12 0.501628 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.469233D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.582869 2 F pz 14 0.460932 2 F pz - 17 -0.250478 2 F py 13 -0.201762 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.310353D-01 - MO Center= 2.2D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.543669 2 F py 13 0.443372 2 F py - 20 -0.333096 3 H s 6 0.312875 1 C s - 18 0.230175 2 F pz 14 0.188152 2 F pz - 9 0.180674 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.339356D-01 - MO Center= -4.3D-02, 7.0D-02, -8.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.768596 1 C py 36 0.564128 6 Cl py - 6 -0.468440 1 C s 4 0.338296 1 C py - 34 0.321889 6 Cl s 9 -0.276207 1 C pz - 32 0.267097 6 Cl py 7 -0.255292 1 C px - 37 -0.216891 6 Cl pz 35 -0.191833 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.056296D-01 - MO Center= -5.1D-01, 4.4D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.042352 1 C s 24 -1.403769 5 H s - 22 -1.358814 4 H s 9 -0.638124 1 C pz - 7 -0.366375 1 C px 20 -0.186112 3 H s - 30 0.158895 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.450016D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.557214 4 H s 24 -1.513156 5 H s - 7 -1.253564 1 C px 9 0.727360 1 C pz - 3 -0.248319 1 C px 8 -0.160169 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.872472D-01 - MO Center= 1.1D-01, 1.2D+00, 4.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.435299 3 H s 6 -1.178896 1 C s - 9 -1.112142 1 C pz 8 -0.922658 1 C py - 7 -0.522362 1 C px 24 -0.391723 5 H s - 22 -0.368399 4 H s 15 -0.297744 2 F s - 17 0.298042 2 F py 5 -0.181923 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.296815D-01 - MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.696838 6 Cl s 34 -1.653021 6 Cl s - 32 -0.430857 6 Cl py 26 -0.387607 6 Cl s - 36 0.315545 6 Cl py 6 -0.215080 1 C s - 8 -0.186040 1 C py 33 0.183360 6 Cl pz - 31 0.157000 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.081421D-01 - MO Center= 3.0D-01, -9.0D-01, 3.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.873577 6 Cl pz 37 -0.763264 6 Cl pz - 32 0.586697 6 Cl py 36 -0.573014 6 Cl py - 9 -0.391565 1 C pz 31 0.368047 6 Cl px - 8 -0.361758 1 C py 35 -0.313252 6 Cl px - 19 0.293854 3 H s 29 -0.253996 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.139930D-01 - MO Center= 3.3D-01, -9.6D-01, 3.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.000727 6 Cl px 35 -0.909144 6 Cl px - 33 -0.517674 6 Cl pz 37 0.472020 6 Cl pz - 7 -0.383668 1 C px 27 -0.289816 6 Cl px - 23 -0.224916 5 H s 21 0.218931 4 H s - 3 0.209559 1 C px 9 0.198127 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.754590D-01 - MO Center= 1.5D-01, -5.6D-01, 1.1D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.153890 6 Cl py 34 1.105914 6 Cl s - 8 0.931177 1 C py 32 -0.795007 6 Cl py - 30 -0.771877 6 Cl s 37 -0.654204 6 Cl pz - 35 -0.512568 6 Cl px 33 0.496810 6 Cl pz - 31 0.379064 6 Cl px 4 -0.376108 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.393881D-01 - MO Center= -6.9D-02, 3.5D-01, -3.7D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.211178 1 C px 9 -0.728839 1 C pz - 3 -0.625551 1 C px 35 -0.574803 6 Cl px - 21 -0.458669 4 H s 23 0.445864 5 H s - 31 0.418412 6 Cl px 5 0.377216 1 C pz - 37 0.344615 6 Cl pz 33 -0.253878 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.485306D-01 - MO Center= -1.3D-01, 1.3D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.247526 1 C pz 7 0.685030 1 C px - 8 0.639731 1 C py 5 -0.612353 1 C pz - 37 -0.491887 6 Cl pz 36 -0.471718 6 Cl py - 19 -0.444947 3 H s 33 0.358322 6 Cl pz - 3 -0.341928 1 C px 32 0.343142 6 Cl py - - - center of mass - -------------- - x = 0.42609058 y = 0.58497549 z = 0.85759848 - - moments of inertia (a.u.) - ------------------ - 847.584990831520 40.780752083730 -18.919182411896 - 40.780752083730 85.723497877621 -105.896497641834 - -18.919182411896 -105.896497641834 804.796519092716 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.50 1.21 1.49 - 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.68 0.47 0.21 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.45 2.00 1.96 5.91 1.09 2.95 0.92 2.62 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.057845 0.000000 13.247180 - 1 0 1 0 -3.100073 0.000000 20.613339 - 1 0 0 1 -2.581499 0.000000 27.043839 - - 2 2 0 0 -19.657687 0.000000 19.573411 - 2 1 1 0 -1.378161 0.000000 -12.489198 - 2 1 0 1 -1.170070 0.000000 21.522864 - 2 0 2 0 -49.094528 0.000000 388.979403 - 2 0 1 1 -9.278144 0.000000 64.936978 - 2 0 0 2 -23.280754 0.000000 58.236709 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.430398 1.137222 -0.557192 0.004763 0.066380 0.023379 - 2 F 0.458514 5.557311 2.063447 -0.000569 0.008730 0.001097 - 3 H 0.161411 2.405063 0.763486 -0.012555 -0.049047 -0.035459 - 4 H 0.532697 1.063901 -2.324195 -0.001067 -0.005727 0.005719 - 5 H -2.388017 0.679725 -0.674506 0.006646 -0.006018 0.002166 - 6 Cl 0.788050 -2.374969 0.826540 0.002783 -0.014318 0.003097 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64338536565663 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45983507 1.00947642 -0.63827830 2.000 - 2 0.62091012 5.64561003 2.36660127 1.720 - 3 0.06045213 2.46609773 0.60936499 1.300 - 4 0.49328993 0.95732500 -2.42243485 1.300 - 5 -2.43138547 0.57511310 -0.76811738 1.300 - 6 0.83882488 -2.18537086 0.95044523 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 196 ) 196 - 2 ( 29, 501 ) 501 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 153 ) 153 - 6 ( 26, 449 ) 449 - number of -cosmo- surface points = 106 - molecular surface = 92.065 angstrom**2 - molecular volume = 56.823 angstrom**3 - G(cav/disp) = 1.320 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 63.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 63.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.813D+04 #integrals = 1.722D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6488599284 1.64D-02 6.83D-03 62.0 - 2 -595.6488860463 7.83D-04 6.62D-04 62.1 - 3 -595.6488869149 1.62D-04 1.41D-04 62.2 - 4 -595.6488876916 3.43D-05 3.02D-05 62.2 - 5 -595.6488876417 2.12D-06 1.38D-06 62.3 - 6 -595.6488876198 8.49D-07 2.94D-07 62.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6488876198 - (electrostatic) solvation energy = 595.6488876198 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.648887619811 - One-electron energy = -1003.000557722910 - Two-electron energy = 319.347059808446 - Nuclear repulsion energy = 81.599344394170 - COSMO energy = 6.405265900484 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0737 - 2 -25.8044 - 3 -11.2252 - 4 -10.4658 - 5 -7.9294 - 6 -7.9263 - 7 -7.9263 - 8 -1.2304 - 9 -1.0781 - 10 -0.9191 - 11 -0.6149 - 12 -0.6081 - 13 -0.4771 - 14 -0.4333 - 15 -0.4319 - 16 -0.3414 - 17 -0.3412 - 18 -0.3265 - 19 0.1518 - 20 0.3065 - 21 0.3433 - 22 0.4606 - 23 0.7290 - 24 0.8080 - 25 0.8104 - 26 0.8668 - 27 0.9457 - 28 0.9558 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.230441D+00 + Vector 8 Occ=2.000000D+00 E=-1.234896D+00 MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.829144 2 F s 10 -0.253338 2 F s - 11 0.229518 2 F s + 15 0.829275 2 F s 10 -0.253348 2 F s + 11 0.229496 2 F s - Vector 9 Occ=2.000000D+00 E=-1.078145D+00 - MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.078432D+00 + MO Center= 2.4D-01, -6.7D-01, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.500775 6 Cl s 34 0.408806 6 Cl s - 26 -0.399278 6 Cl s 6 0.326612 1 C s + 30 0.498013 6 Cl s 34 0.407330 6 Cl s + 26 -0.397198 6 Cl s 6 0.331061 1 C s - Vector 10 Occ=2.000000D+00 E=-9.191376D-01 - MO Center= -9.5D-02, 1.4D-01, -1.6D-01, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.236056D-01 + MO Center= -8.8D-02, 1.3D-01, -1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.579223 1 C s 34 -0.339101 6 Cl s - 30 -0.296780 6 Cl s 26 0.246226 6 Cl s - 2 0.185880 1 C s 1 -0.184603 1 C s + 6 0.574578 1 C s 34 -0.341605 6 Cl s + 30 -0.300928 6 Cl s 26 0.249620 6 Cl s + 2 0.186365 1 C s 1 -0.184038 1 C s - Vector 11 Occ=2.000000D+00 E=-6.148523D-01 - MO Center= -1.8D-01, 6.6D-01, -1.6D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.221140D-01 + MO Center= -1.9D-01, 6.7D-01, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.286148 1 C pz 9 0.242887 1 C pz - 19 0.243242 3 H s 4 0.231232 1 C py - 8 0.198151 1 C py 3 0.153221 1 C px + 5 0.288536 1 C pz 19 0.245914 3 H s + 9 0.240360 1 C pz 4 0.232422 1 C py + 8 0.195034 1 C py 3 0.153452 1 C px - Vector 12 Occ=2.000000D+00 E=-6.081440D-01 - MO Center= -3.0D-01, 3.9D-01, -5.0D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.115763D-01 + MO Center= -3.0D-01, 4.0D-01, -5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.328852 1 C px 7 0.263179 1 C px - 21 0.224243 4 H s 23 -0.212200 5 H s - 5 -0.204089 1 C pz 9 -0.164618 1 C pz - 22 0.161800 4 H s 24 -0.154762 5 H s + 3 0.330719 1 C px 7 0.263879 1 C px + 21 0.224899 4 H s 23 -0.213278 5 H s + 5 -0.204524 1 C pz 9 -0.165017 1 C pz + 22 0.160070 4 H s 24 -0.153938 5 H s - Vector 13 Occ=2.000000D+00 E=-4.771434D-01 - MO Center= 2.6D-01, -6.9D-01, 2.8D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-4.765344D-01 + MO Center= 2.6D-01, -7.0D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.427589 6 Cl py 36 0.342115 6 Cl py - 28 -0.201793 6 Cl py 8 -0.198090 1 C py - 33 -0.188471 6 Cl pz 4 -0.183026 1 C py - 31 -0.158805 6 Cl px + 32 0.429886 6 Cl py 36 0.346501 6 Cl py + 28 -0.202952 6 Cl py 8 -0.196566 1 C py + 33 -0.184962 6 Cl pz 4 -0.180979 1 C py + 31 -0.157460 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.332855D-01 - MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.345363D-01 + MO Center= 4.2D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.440274 6 Cl pz 37 0.405001 6 Cl pz - 32 0.292094 6 Cl py 36 0.268540 6 Cl py - 31 0.248323 6 Cl px 35 0.228753 6 Cl px - 29 -0.204317 6 Cl pz + 33 0.454158 6 Cl pz 37 0.417798 6 Cl pz + 32 0.287206 6 Cl py 36 0.264645 6 Cl py + 31 0.230657 6 Cl px 35 0.212244 6 Cl px + 29 -0.210829 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.318631D-01 + Vector 15 Occ=2.000000D+00 E=-4.328931D-01 MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.493437 6 Cl px 35 0.454778 6 Cl px - 33 -0.309653 6 Cl pz 37 -0.285033 6 Cl pz - 27 -0.228874 6 Cl px + 31 0.503107 6 Cl px 35 0.463987 6 Cl px + 33 -0.292650 6 Cl pz 37 -0.269462 6 Cl pz + 27 -0.233422 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.413515D-01 + Vector 16 Occ=2.000000D+00 E=-3.457961D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.637795 2 F px 12 0.505313 2 F px + 16 0.523673 2 F px 12 0.414972 2 F px + 18 -0.361740 2 F pz 14 -0.286597 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.411567D-01 + Vector 17 Occ=2.000000D+00 E=-3.455576D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.563119 2 F pz 14 0.445913 2 F pz - 17 -0.312710 2 F py 13 -0.248524 2 F py + 18 0.437848 2 F pz 16 0.363368 2 F px + 14 0.346562 2 F pz 17 -0.303499 2 F py + 12 0.287846 2 F px 13 -0.241316 2 F py - Vector 18 Occ=2.000000D+00 E=-3.264863D-01 + Vector 18 Occ=2.000000D+00 E=-3.313244D-01 MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.520073 2 F py 13 0.421177 2 F py - 20 -0.342704 3 H s 6 0.301431 1 C s - 18 0.285431 2 F pz 14 0.231675 2 F pz - 9 0.161753 1 C pz 8 0.159670 1 C py + 17 0.519358 2 F py 13 0.420279 2 F py + 20 -0.348821 3 H s 6 0.303562 1 C s + 18 0.285495 2 F pz 14 0.231605 2 F pz + 9 0.161977 1 C pz 8 0.157532 1 C py - Vector 19 Occ=0.000000D+00 E= 1.517739D-01 - MO Center= -7.6D-03, -5.3D-02, -5.1D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.469460D-01 + MO Center= -1.3D-02, -3.8D-02, -5.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.760614 1 C py 6 -0.671041 1 C s - 36 0.620720 6 Cl py 34 0.417576 6 Cl s - 9 -0.347510 1 C pz 4 0.305979 1 C py - 37 -0.305764 6 Cl pz 7 -0.294446 1 C px - 32 0.263990 6 Cl py 35 -0.249929 6 Cl px + 8 0.756560 1 C py 6 -0.642203 1 C s + 36 0.610778 6 Cl py 34 0.405375 6 Cl s + 9 -0.347757 1 C pz 4 0.308146 1 C py + 37 -0.299392 6 Cl pz 7 -0.293181 1 C px + 32 0.264453 6 Cl py 35 -0.245170 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.065109D-01 + Vector 20 Occ=0.000000D+00 E= 3.050640D-01 MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.012061 1 C s 24 -1.387431 5 H s - 22 -1.350521 4 H s 9 -0.659991 1 C pz - 7 -0.382354 1 C px 20 -0.205557 3 H s - 30 0.171381 6 Cl s + 6 2.031287 1 C s 24 -1.387490 5 H s + 22 -1.351403 4 H s 9 -0.647435 1 C pz + 7 -0.372764 1 C px 20 -0.220869 3 H s + 30 0.170687 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.432589D-01 + Vector 21 Occ=0.000000D+00 E= 3.419756D-01 MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.540755 4 H s 24 -1.506797 5 H s - 7 -1.256043 1 C px 9 0.723544 1 C pz - 3 -0.246801 1 C px 8 -0.162821 1 C py + 22 1.545120 4 H s 24 -1.511912 5 H s + 7 -1.258257 1 C px 9 0.725793 1 C pz + 3 -0.246218 1 C px 8 -0.161515 1 C py - Vector 22 Occ=0.000000D+00 E= 4.605909D-01 - MO Center= 3.8D-02, 1.3D+00, 3.3D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.569493D-01 + MO Center= 3.9D-02, 1.3D+00, 3.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.195380 3 H s 6 -1.010736 1 C s - 9 -0.973343 1 C pz 8 -0.936892 1 C py - 7 -0.434021 1 C px 24 -0.365238 5 H s - 22 -0.356873 4 H s 17 0.243910 2 F py - 15 -0.227832 2 F s 5 -0.175135 1 C pz + 20 2.238700 3 H s 6 -1.030519 1 C s + 9 -0.995398 1 C pz 8 -0.945131 1 C py + 7 -0.447571 1 C px 24 -0.384995 5 H s + 22 -0.370155 4 H s 17 0.242815 2 F py + 15 -0.225338 2 F s 5 -0.176080 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.290464D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.277297D-01 + MO Center= 5.6D-01, -1.4D+00, 6.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.692172 6 Cl s 34 -1.685939 6 Cl s - 32 -0.430895 6 Cl py 26 -0.381618 6 Cl s - 36 0.285481 6 Cl py 33 0.220047 6 Cl pz - 8 -0.210184 1 C py 31 0.179475 6 Cl px - 6 -0.165310 1 C s + 30 1.693436 6 Cl s 34 -1.682024 6 Cl s + 32 -0.426432 6 Cl py 26 -0.382521 6 Cl s + 36 0.286637 6 Cl py 33 0.221328 6 Cl pz + 8 -0.208133 1 C py 31 0.176575 6 Cl px + 6 -0.175141 1 C s - Vector 24 Occ=0.000000D+00 E= 8.080262D-01 - MO Center= 3.6D-01, -9.2D-01, 4.1D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.061047D-01 + MO Center= 3.4D-01, -9.0D-01, 3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.867284 6 Cl pz 37 -0.774643 6 Cl pz - 32 0.657754 6 Cl py 36 -0.633460 6 Cl py - 31 0.372290 6 Cl px 35 -0.326457 6 Cl px - 8 -0.272653 1 C py 9 -0.262276 1 C pz - 19 0.251082 3 H s 29 -0.250889 6 Cl pz + 33 0.883680 6 Cl pz 37 -0.784637 6 Cl pz + 32 0.651418 6 Cl py 36 -0.626892 6 Cl py + 31 0.314606 6 Cl px 8 -0.299851 1 C py + 9 -0.297367 1 C pz 35 -0.271030 6 Cl px + 19 0.262396 3 H s 29 -0.255852 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.104011D-01 - MO Center= 3.6D-01, -9.4D-01, 4.1D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.092155D-01 + MO Center= 3.6D-01, -9.3D-01, 4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.010687 6 Cl px 35 -0.927228 6 Cl px - 33 -0.541559 6 Cl pz 37 0.498083 6 Cl pz - 7 -0.300015 1 C px 27 -0.291819 6 Cl px - 23 -0.206654 5 H s 21 0.203050 4 H s - 3 0.181299 1 C px 9 0.163516 1 C pz + 31 1.026190 6 Cl px 35 -0.939175 6 Cl px + 33 -0.493167 6 Cl pz 37 0.453442 6 Cl pz + 7 -0.322338 1 C px 27 -0.296423 6 Cl px + 23 -0.215282 5 H s 21 0.200330 4 H s + 3 0.190491 1 C px 32 0.174537 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.667640D-01 - MO Center= 2.1D-01, -6.1D-01, 2.0D-01, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.660912D-01 + MO Center= 2.0D-01, -6.0D-01, 1.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.266627 6 Cl s 36 1.211821 6 Cl py - 8 0.920883 1 C py 30 -0.841680 6 Cl s - 32 -0.796736 6 Cl py 37 -0.732319 6 Cl pz - 35 -0.567718 6 Cl px 33 0.510947 6 Cl pz - 31 0.390490 6 Cl px 9 -0.353729 1 C pz + 34 1.241902 6 Cl s 36 1.187777 6 Cl py + 8 0.931065 1 C py 30 -0.828008 6 Cl s + 32 -0.783130 6 Cl py 37 -0.739515 6 Cl pz + 35 -0.565566 6 Cl px 33 0.522225 6 Cl pz + 31 0.391485 6 Cl px 4 -0.337341 1 C py - Vector 27 Occ=0.000000D+00 E= 9.457218D-01 - MO Center= -8.7D-02, 3.6D-01, -8.4D-02, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.415641D-01 + MO Center= -8.1D-02, 3.5D-01, -8.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.257373 1 C px 9 -0.727192 1 C pz - 3 -0.648892 1 C px 35 -0.567356 6 Cl px - 21 -0.464276 4 H s 23 0.461536 5 H s - 31 0.376142 6 Cl px 5 0.373345 1 C pz - 37 0.327164 6 Cl pz 33 -0.218505 6 Cl pz + 7 1.260592 1 C px 9 -0.709677 1 C pz + 3 -0.648783 1 C px 35 -0.574103 6 Cl px + 23 0.462229 5 H s 21 -0.458130 4 H s + 31 0.386384 6 Cl px 5 0.365936 1 C pz + 37 0.325135 6 Cl pz 33 -0.221001 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.558073D-01 - MO Center= -1.7D-01, 1.5D-01, -3.1D-01, r^2= 2.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.490583D-01 + MO Center= -1.7D-01, 1.3D-01, -2.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.214415 1 C pz 8 0.793590 1 C py - 5 -0.609174 1 C pz 7 0.609367 1 C px - 19 -0.478791 3 H s 37 -0.467266 6 Cl pz - 36 -0.442430 6 Cl py 4 -0.371121 1 C py - 3 -0.308408 1 C px 33 0.303090 6 Cl pz + 9 1.225071 1 C pz 8 0.787110 1 C py + 5 -0.600432 1 C pz 7 0.596661 1 C px + 19 -0.482408 3 H s 36 -0.478005 6 Cl py + 37 -0.466702 6 Cl pz 4 -0.367695 1 C py + 32 0.325478 6 Cl py 33 0.309936 6 Cl pz center of mass -------------- - x = 0.48874227 y = 0.68097840 z = 0.98472497 + x = 0.48872048 y = 0.68262670 z = 0.98502616 moments of inertia (a.u.) ------------------ - 843.029569723602 26.820704581211 -26.829718967656 - 26.820704581211 107.061768414543 -125.939557703240 - -26.829718967656 -125.939557703240 784.355649766379 + 845.922927298878 27.101382670393 -26.952979855769 + 27.101382670393 107.321451160113 -125.940071746093 + -26.952979855769 -125.940071746093 787.189303064451 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.66 1.99 0.38 1.52 1.23 1.55 + 1 C 6 6.65 1.99 0.38 1.52 1.22 1.54 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 - 3 H 1 0.70 0.45 0.24 - 4 H 1 0.72 0.47 0.24 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.35 2.00 1.96 5.91 1.10 2.97 0.90 2.52 + 3 H 1 0.71 0.46 0.24 + 4 H 1 0.71 0.47 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.36 2.00 1.96 5.91 1.10 2.96 0.90 2.53 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -29178,19 +21285,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.162506 0.000000 15.211560 - 1 0 1 0 -3.607883 0.000000 23.714580 - 1 0 0 1 -2.873654 0.000000 31.046123 + 1 1 0 0 -1.176058 0.000000 15.211372 + 1 0 1 0 -3.613655 0.000000 23.761723 + 1 0 0 1 -2.899018 0.000000 31.055736 - 2 2 0 0 -19.779991 0.000000 22.858741 - 2 1 1 0 -2.360983 0.000000 -3.176849 - 2 1 0 1 -1.643881 0.000000 29.248871 - 2 0 2 0 -49.675678 0.000000 381.488713 - 2 0 1 1 -11.123204 0.000000 79.813871 - 2 0 0 2 -24.489181 0.000000 75.038014 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.758577 0.000000 22.899283 + 2 1 1 0 -2.371318 0.000000 -3.289352 + 2 1 0 1 -1.646781 0.000000 29.309663 + 2 0 2 0 -49.826119 0.000000 382.837507 + 2 0 1 1 -11.169354 0.000000 79.859871 + 2 0 0 2 -24.481293 0.000000 75.120782 NWChem Gradients Module ----------------------- @@ -29207,43 +21311,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.459835 1.009476 -0.638278 -0.000916 0.031624 0.006188 - 2 F 0.620910 5.645610 2.366601 0.001650 0.011100 0.004691 - 3 H 0.060452 2.466098 0.609365 -0.005320 -0.028183 -0.016388 - 4 H 0.493290 0.957325 -2.422435 0.000161 -0.003126 0.002251 - 5 H -2.431385 0.575113 -0.768117 0.002614 -0.003547 0.000992 - 6 Cl 0.838825 -2.185371 0.950445 0.001811 -0.007867 0.002266 + 1 C -0.463811 1.023498 -0.641182 0.001493 0.041993 0.012224 + 2 F 0.621311 5.653861 2.368063 0.000034 0.008600 0.002605 + 3 H 0.059707 2.451442 0.604260 -0.007100 -0.034248 -0.020892 + 4 H 0.493409 0.956498 -2.418834 -0.000277 -0.003833 0.003135 + 5 H -2.428214 0.573884 -0.765949 0.004098 -0.003852 0.001144 + 6 Cl 0.839856 -2.190932 0.951223 0.001751 -0.008660 0.001784 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.64888761981069 - neb: sum0a,sum0b,sum0,sum0_old= 0.12036750707116994 9.3998608455069049E-002 9.3998608455069049E-002 0.12036750707116994 1 T 0.10000000000000002 - neb: imax,Gmax= 99 8.4255506294834415E-002 + neb: final energy -595.64942057461383 + neb: sum0a,sum0b,sum0,sum0_old= 0.18686625187579445 0.15381489346994817 0.15381489346994817 0.18686625187579445 1 T 0.10000000000000002 + neb: imax,Gmax= 99 0.11024724324292534 - neb: Path Energy # 4 + neb: Path Energy # 2 neb: ---------------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.74963508076246 - neb: 3 -595.70991429795822 - neb: 4 -595.66141048355416 - neb: 5 -595.62895394092118 - neb: 6 -595.62262763910121 - neb: 7 -595.63097573828009 - neb: 8 -595.64338536565663 - neb: 9 -595.64888761981069 - neb: 10 -595.64682363509269 + neb: 1 -595.76451116536055 + neb: 2 -595.74767830713267 + neb: 3 -595.70598413320920 + neb: 4 -595.65784654361391 + neb: 5 -595.62447046117961 + neb: 6 -595.61609609907873 + neb: 7 -595.62540058479101 + neb: 8 -595.63932303333979 + neb: 9 -595.64942057461383 + neb: 10 -595.64853155068727 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76264714259776 +energy= -595.764511 C -0.129967 1.217025 0.011417 F -0.349175 2.621331 -0.010145 H 0.429645 0.964579 0.895286 @@ -29251,71 +21380,71 @@ H 0.422060 0.933614 -0.867230 H -1.081276 0.715716 0.024032 Cl 0.244232 -1.971061 -0.001723 6 - energy= -595.74963508076246 -C -0.149594 1.151396 -0.036784 -F -0.260893 2.651939 0.150293 -H 0.384829 0.993569 0.828804 -H 0.399300 0.880889 -0.924417 -H -1.110773 0.664745 -0.035053 -Cl 0.272650 -1.861334 0.068795 +energy= -595.747678 +C -0.147294 1.140561 -0.035461 +F -0.262680 2.662120 0.149395 +H 0.382204 1.001429 0.826286 +H 0.401207 0.879903 -0.921141 +H -1.108438 0.663848 -0.031575 +Cl 0.270519 -1.866657 0.064133 6 - energy= -595.70991429795822 -C -0.167487 1.070054 -0.086224 -F -0.174898 2.695076 0.309511 -H 0.339634 1.030459 0.764204 -H 0.378862 0.827568 -0.980637 -H -1.140250 0.613032 -0.091389 -Cl 0.299657 -1.754985 0.136174 +energy= -595.705984 +C -0.164080 1.058034 -0.082955 +F -0.177441 2.707149 0.307800 +H 0.335104 1.040732 0.758479 +H 0.380900 0.826496 -0.974364 +H -1.135305 0.612243 -0.086286 +Cl 0.296341 -1.763449 0.128964 6 - energy= -595.66141048355416 -C -0.181987 0.972092 -0.133897 -F -0.092454 2.748124 0.465145 -H 0.293516 1.078233 0.700259 -H 0.360662 0.776031 -1.033527 -H -1.168180 0.562972 -0.143760 -Cl 0.323961 -1.656249 0.197417 +energy= -595.657847 +C -0.179129 0.968323 -0.129326 +F -0.093617 2.755983 0.464820 +H 0.287198 1.084607 0.690299 +H 0.361368 0.773888 -1.026237 +H -1.161478 0.561388 -0.139448 +Cl 0.321176 -1.662985 0.191528 6 - energy= -595.62895394092118 -C -0.193064 0.866762 -0.176910 -F -0.011179 2.802064 0.618588 -H 0.244753 1.132588 0.633004 -H 0.342897 0.725755 -1.083714 -H -1.194199 0.514291 -0.194096 -Cl 0.346311 -1.560256 0.254765 +energy= -595.624470 +C -0.192655 0.875699 -0.173832 +F -0.010183 2.805405 0.621361 +H 0.237995 1.131105 0.620493 +H 0.342041 0.721667 -1.077244 +H -1.187027 0.510965 -0.191895 +Cl 0.345347 -1.563637 0.252755 6 - energy= -595.62262763910121 -C -0.203152 0.767388 -0.216704 -F 0.071669 2.850548 0.773697 -H 0.192664 1.186271 0.560044 -H 0.323954 0.673686 -1.133055 -H -1.218123 0.464334 -0.245031 -Cl 0.368506 -1.461023 0.312687 +energy= -595.616096 +C -0.205611 0.785390 -0.216474 +F 0.073762 2.852909 0.778188 +H 0.187442 1.177240 0.548233 +H 0.322341 0.668852 -1.127799 +H -1.211859 0.460079 -0.244565 +Cl 0.369443 -1.463267 0.314054 6 - energy= -595.63097573828009 -C -0.214880 0.681113 -0.256509 -F 0.156988 2.895779 0.932458 -H 0.138959 1.232850 0.482299 -H 0.303627 0.618897 -1.182588 -H -1.241413 0.411968 -0.297971 -Cl 0.392238 -1.359403 0.373949 +energy= -595.625401 +C -0.219057 0.700074 -0.257938 +F 0.158469 2.898909 0.935740 +H 0.135791 1.220714 0.473481 +H 0.302296 0.615048 -1.178350 +H -1.236277 0.408374 -0.297820 +Cl 0.394295 -1.361916 0.376526 6 - energy= -595.64338536565663 -C -0.227757 0.601791 -0.294853 -F 0.242635 2.940801 1.091929 -H 0.085415 1.272704 0.404019 -H 0.281891 0.562992 -1.229910 -H -1.263684 0.359695 -0.356933 -Cl 0.417018 -1.256779 0.437386 +energy= -595.639323 +C -0.231641 0.618341 -0.298362 +F 0.243630 2.945148 1.093952 +H 0.083587 1.260817 0.397024 +H 0.281573 0.561134 -1.228905 +H -1.260555 0.356364 -0.351344 +Cl 0.418924 -1.260599 0.439273 6 - energy= -595.64888761981069 -C -0.243334 0.534192 -0.337762 -F 0.328571 2.987527 1.252351 -H 0.031990 1.305002 0.322462 -H 0.261038 0.506594 -1.281897 -H -1.286633 0.304337 -0.406470 -Cl 0.443887 -1.156448 0.502954 +energy= -595.649421 +C -0.245438 0.541612 -0.339299 +F 0.328783 2.991893 1.253125 +H 0.031596 1.297247 0.319761 +H 0.261101 0.506157 -1.279991 +H -1.284955 0.303686 -0.405322 +Cl 0.444432 -1.159391 0.503365 6 - energy= -595.64682363509269 +energy= -595.648532 C -0.260082 0.465317 -0.381633 F 0.414123 3.040166 1.412717 H -0.019845 1.332382 0.243257 @@ -29330,6 +21459,7 @@ Cl 0.470054 -1.059075 0.567428 nbeads = 10 nhist = 10 natoms = 6 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -29337,38 +21467,66 @@ Cl 0.470054 -1.059075 0.567428 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 4 -595.666732 -595.628954 -595.762647 -595.622628 0.08426 0.02285 0.00492 0.00372 64.1 +@neb 2 -595.663639 -595.624470 -595.764511 -595.616096 0.11025 0.02923 0.00286 0.00053 57.3 - it,converged= 4 F - neb: iteration # 5 + it,converged= 2 F + neb: iteration # 3 neb: using fixed point - neb: ||,= 7.4764158580611861E-002 0.17501083194657066 + neb: ||,= 5.3949688184671094E-002 0.17468300875204718 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.28056471 2.16518575 -0.06838897 2.000 + 2 -0.49450180 5.02223861 0.28341901 1.720 + 3 0.72439469 1.88586285 1.56372854 1.300 + 4 0.75671607 1.66330629 -1.74363404 1.300 + 5 -2.09673356 1.25500198 -0.06247940 1.300 + 6 0.51294582 -3.52334405 0.12493582 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 107.160 angstrom**2 + molecular volume = 66.103 angstrom**3 + G(cav/disp) = 1.396 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -29377,31 +21535,6 @@ Cl 0.470054 -1.059075 0.567428 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28494103 2.18675208 -0.07009914 2.000 - 2 -0.49148195 4.99987191 0.28410116 1.720 - 3 0.72985568 1.86594619 1.56799418 1.300 - 4 0.75175812 1.66749763 -1.75008669 1.300 - 5 -2.10111095 1.25898901 -0.07061153 1.300 - 6 0.51817664 -3.51080538 0.13628298 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 174 ) 174 - 2 ( 24, 367 ) 367 - 3 ( 9, 134 ) 134 - 4 ( 10, 140 ) 140 - 5 ( 14, 133 ) 133 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 103 - molecular surface = 90.408 angstrom**2 - molecular volume = 55.830 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -29437,7 +21570,7 @@ Cl 0.470054 -1.059075 0.567428 - Forming initial guess at 64.1s + Forming initial guess at 57.7s Loading old vectors from job with title : @@ -29445,7 +21578,7 @@ Cl 0.470054 -1.059075 0.567428 F-CH3-Cl- NEB calculations - Starting SCF solution at 64.1s + Starting SCF solution at 57.7s @@ -29458,284 +21591,276 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.672D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7507687126 3.16D-02 9.30D-03 63.0 - 2 -595.7508385763 6.01D-04 2.41D-04 63.1 - 3 -595.7508387863 5.80D-05 2.63D-05 63.2 - 4 -595.7508387861 5.05D-06 2.11D-06 63.2 - 5 -595.7508386668 1.19D-06 3.91D-07 63.3 - 6 -595.7508387489 5.33D-07 1.74D-07 63.4 + 1 -595.7488477497 2.56D-02 7.29D-03 57.7 + 2 -595.7488923614 5.28D-04 1.83D-04 57.8 + 3 -595.7488924075 4.92D-05 2.50D-05 58.0 + 4 -595.7488924073 6.01D-06 3.08D-06 58.2 + 5 -595.7488924042 7.91D-07 3.93D-07 58.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7508387489 - (electrostatic) solvation energy = 595.7508387489 (******** kcal/mol) + sol phase energy = -595.7488924042 + (electrostatic) solvation energy = 595.7488924042 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.750838748922 - One-electron energy = -1000.685613157990 - Two-electron energy = 317.853475080100 - Nuclear repulsion energy = 80.569216212005 - COSMO energy = 6.512083116962 + Total SCF energy = -595.748892404183 + One-electron energy = -1000.166403347064 + Two-electron energy = 317.567171402322 + Nuclear repulsion energy = 80.251094180123 + COSMO energy = 6.599245360437 - Time for solution = 0.4s + Time for solution = 0.7s Final eigenvalues ----------------- 1 - 1 -103.9731 - 2 -26.0918 - 3 -11.2225 - 4 -10.3620 - 5 -7.8249 - 6 -7.8248 - 7 -7.8248 - 8 -1.5024 - 9 -0.9498 - 10 -0.9287 - 11 -0.6510 - 12 -0.6357 - 13 -0.5895 - 14 -0.5114 - 15 -0.5109 - 16 -0.3632 - 17 -0.3630 - 18 -0.3598 - 19 0.2948 - 20 0.3212 - 21 0.3636 - 22 0.3784 - 23 0.7383 - 24 0.8661 - 25 0.8691 - 26 0.8738 - 27 0.9440 - 28 0.9562 + 1 -103.9773 + 2 -26.0877 + 3 -11.2242 + 4 -10.3663 + 5 -7.8291 + 6 -7.8291 + 7 -7.8291 + 8 -1.4942 + 9 -0.9541 + 10 -0.9328 + 11 -0.6501 + 12 -0.6332 + 13 -0.5817 + 14 -0.5145 + 15 -0.5139 + 16 -0.3674 + 17 -0.3672 + 18 -0.3641 + 19 0.2872 + 20 0.3172 + 21 0.3625 + 22 0.3759 + 23 0.7336 + 24 0.8607 + 25 0.8649 + 26 0.8690 + 27 0.9386 + 28 0.9525 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.497663D-01 - MO Center= 1.2D-01, -6.9D-01, 4.3D-02, r^2= 3.1D+00 + Vector 8 Occ=2.000000D+00 E=-1.494221D+00 + MO Center= -2.5D-01, 2.5D+00, 1.4D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.432704 6 Cl s 34 0.434352 6 Cl s - 26 -0.361524 6 Cl s 6 0.352342 1 C s - 15 -0.153921 2 F s + 15 0.780980 2 F s 10 -0.246436 2 F s + 11 0.235272 2 F s - Vector 10 Occ=2.000000D+00 E=-9.286908D-01 - MO Center= 2.7D-02, 9.7D-03, 3.2D-02, r^2= 3.4D+00 + Vector 9 Occ=2.000000D+00 E=-9.541117D-01 + MO Center= 1.2D-01, -7.0D-01, 4.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.463422 1 C s 34 -0.362043 6 Cl s - 30 -0.346360 6 Cl s 26 0.292756 6 Cl s - 15 -0.204313 2 F s 2 0.169089 1 C s - 1 -0.159749 1 C s + 30 0.433201 6 Cl s 34 0.434912 6 Cl s + 26 -0.361961 6 Cl s 6 0.352599 1 C s - Vector 11 Occ=2.000000D+00 E=-6.510324D-01 - MO Center= -1.8D-01, 1.8D+00, 7.3D-02, r^2= 1.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.327747D-01 + MO Center= 2.8D-02, -7.7D-04, 3.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.292786 2 F pz 14 0.270966 2 F pz - 5 0.254837 1 C pz 9 0.218630 1 C pz - 16 0.192961 2 F px 12 0.177855 2 F px - 19 0.166713 3 H s + 6 0.465758 1 C s 34 -0.361353 6 Cl s + 30 -0.345819 6 Cl s 26 0.292253 6 Cl s + 15 -0.198934 2 F s 2 0.170131 1 C s + 1 -0.160639 1 C s - Vector 12 Occ=2.000000D+00 E=-6.357237D-01 - MO Center= -2.4D-01, 1.8D+00, -2.3D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.501153D-01 + MO Center= -1.7D-01, 1.7D+00, 7.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.337280 2 F px 12 0.311284 2 F px - 3 0.237236 1 C px 7 0.236894 1 C px - 18 -0.201019 2 F pz 14 -0.185466 2 F pz + 18 0.276670 2 F pz 5 0.264354 1 C pz + 14 0.255980 2 F pz 9 0.221230 1 C pz + 16 0.184078 2 F px 19 0.177553 3 H s + 12 0.169596 2 F px 3 0.150304 1 C px - Vector 13 Occ=2.000000D+00 E=-5.894579D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.332042D-01 + MO Center= -2.4D-01, 1.8D+00, -3.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.462572 2 F py 13 0.388479 2 F py - 4 -0.249079 1 C py 18 0.196482 2 F pz - 14 0.170468 2 F pz 8 -0.164326 1 C py + 16 0.321549 2 F px 12 0.296742 2 F px + 3 0.246732 1 C px 7 0.240248 1 C px + 18 -0.193547 2 F pz 14 -0.178593 2 F pz + 21 0.151038 4 H s - Vector 14 Occ=2.000000D+00 E=-5.114213D-01 - MO Center= -3.0D-01, 1.8D+00, -2.9D-02, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-5.817123D-01 + MO Center= -2.2D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.445493 2 F px 12 0.377516 2 F px - 3 -0.275179 1 C px 24 0.220141 5 H s - 23 0.203968 5 H s 22 -0.172570 4 H s - 21 -0.159408 4 H s + 17 0.462170 2 F py 13 0.388188 2 F py + 4 -0.244290 1 C py 18 0.200963 2 F pz + 14 0.174044 2 F pz 8 -0.170969 1 C py - Vector 15 Occ=2.000000D+00 E=-5.108924D-01 - MO Center= -8.3D-02, 1.9D+00, 1.4D-01, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-5.144643D-01 + MO Center= -3.0D-01, 1.8D+00, -1.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.437386 2 F pz 14 0.371659 2 F pz - 5 -0.273148 1 C pz 19 -0.212539 3 H s - 20 -0.181057 3 H s + 16 0.461455 2 F px 12 0.392416 2 F px + 3 -0.266524 1 C px 24 0.212681 5 H s + 23 0.197153 5 H s 22 -0.164896 4 H s + 21 -0.153273 4 H s - Vector 16 Occ=2.000000D+00 E=-3.631851D-01 - MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-5.138656D-01 + MO Center= -9.8D-02, 2.0D+00, 1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.579554 6 Cl pz 33 0.548962 6 Cl pz - 29 -0.262731 6 Cl pz + 18 0.449780 2 F pz 14 0.383315 2 F pz + 5 -0.264164 1 C pz 19 -0.205252 3 H s + 20 -0.170046 3 H s 17 -0.155879 2 F py - Vector 17 Occ=2.000000D+00 E=-3.629965D-01 - MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.673925D-01 + MO Center= 2.7D-01, -1.9D+00, 6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.577426 6 Cl px 31 0.547321 6 Cl px - 27 -0.261905 6 Cl px + 37 0.562781 6 Cl pz 33 0.533416 6 Cl pz + 29 -0.255256 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.598176D-01 - MO Center= 2.7D-01, -1.8D+00, 7.3D-02, r^2= 1.5D+00 + Vector 17 Occ=2.000000D+00 E=-3.672290D-01 + MO Center= 2.7D-01, -1.9D+00, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575213 6 Cl py 32 0.551546 6 Cl py - 28 -0.263234 6 Cl py + 35 0.562418 6 Cl px 31 0.533347 6 Cl px + 27 -0.255193 6 Cl px - Vector 19 Occ=0.000000D+00 E= 2.948493D-01 - MO Center= -8.5D-02, 1.3D+00, 1.0D-01, r^2= 2.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.641004D-01 + MO Center= 2.7D-01, -1.8D+00, 6.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.139572 1 C s 20 -1.048095 3 H s - 8 -0.958132 1 C py 24 -0.550370 5 H s - 22 -0.537991 4 H s 15 0.429283 2 F s - 17 -0.348044 2 F py 4 -0.311556 1 C py - 7 0.273844 1 C px 9 0.239619 1 C pz + 36 0.577059 6 Cl py 32 0.553089 6 Cl py + 28 -0.263993 6 Cl py - Vector 20 Occ=0.000000D+00 E= 3.212012D-01 - MO Center= -2.9D-01, 8.7D-01, -4.1D-01, r^2= 2.8D+00 + Vector 19 Occ=0.000000D+00 E= 2.872371D-01 + MO Center= -1.1D-01, 1.3D+00, 7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.927016 1 C s 22 -1.183991 4 H s - 24 -1.123602 5 H s 9 -0.439433 1 C pz - 17 0.310744 2 F py 15 -0.288346 2 F s - 20 -0.244843 3 H s 7 -0.227861 1 C px - 30 0.196490 6 Cl s 13 0.174543 2 F py + 8 0.939712 1 C py 20 0.903846 3 H s + 6 -0.808076 1 C s 15 -0.459029 2 F s + 17 0.402073 2 F py 24 0.390681 5 H s + 22 0.367648 4 H s 4 0.337102 1 C py + 7 -0.275976 1 C px 9 -0.258652 1 C pz - Vector 21 Occ=0.000000D+00 E= 3.636288D-01 - MO Center= -3.7D-01, 7.8D-01, -4.3D-01, r^2= 2.7D+00 + Vector 20 Occ=0.000000D+00 E= 3.171568D-01 + MO Center= -2.7D-01, 8.1D-01, -3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.514582 5 H s 22 1.461075 4 H s - 7 -1.196057 1 C px 9 0.680269 1 C pz - 3 -0.276651 1 C px 8 -0.167390 1 C py - 5 0.157803 1 C pz + 6 2.115491 1 C s 22 -1.218967 4 H s + 24 -1.193311 5 H s 20 -0.492549 3 H s + 9 -0.340078 1 C pz 17 0.255582 2 F py + 15 -0.214319 2 F s 30 0.189321 6 Cl s + 1 -0.173219 1 C s 7 -0.168255 1 C px - Vector 22 Occ=0.000000D+00 E= 3.784254D-01 - MO Center= 2.7D-01, 9.9D-01, 6.3D-01, r^2= 2.3D+00 + Vector 21 Occ=0.000000D+00 E= 3.624816D-01 + MO Center= -3.6D-01, 7.8D-01, -4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.944582 3 H s 9 -1.197176 1 C pz - 6 -0.686241 1 C s 7 -0.633870 1 C px - 22 -0.627182 4 H s 24 -0.611307 5 H s - 8 -0.439304 1 C py 15 0.297686 2 F s - 17 -0.255894 2 F py 5 -0.238000 1 C pz + 24 -1.518888 5 H s 22 1.482647 4 H s + 7 -1.207506 1 C px 9 0.681310 1 C pz + 3 -0.275323 1 C px 8 -0.169699 1 C py + 5 0.156383 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.383313D-01 - MO Center= 2.5D-01, -1.7D+00, 6.3D-02, r^2= 2.8D+00 + Vector 22 Occ=0.000000D+00 E= 3.758574D-01 + MO Center= 2.8D-01, 9.8D-01, 6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.741624 6 Cl s 34 -1.600133 6 Cl s - 26 -0.417294 6 Cl s 6 -0.379514 1 C s - 4 -0.277970 1 C py 8 0.197163 1 C py - 20 0.165864 3 H s + 20 2.005458 3 H s 9 -1.241139 1 C pz + 22 -0.674691 4 H s 7 -0.653455 1 C px + 6 -0.648290 1 C s 24 -0.636077 5 H s + 8 -0.399948 1 C py 15 0.249937 2 F s + 5 -0.242142 1 C pz 17 -0.220774 2 F py - Vector 24 Occ=0.000000D+00 E= 8.660883D-01 - MO Center= 1.7D-01, -1.4D+00, 3.8D-02, r^2= 3.2D+00 + Vector 23 Occ=0.000000D+00 E= 7.335847D-01 + MO Center= 2.4D-01, -1.7D+00, 5.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.121422 6 Cl pz 37 -1.034706 6 Cl pz - 9 -0.638376 1 C pz 29 -0.326087 6 Cl pz - 19 0.254989 3 H s 20 0.218787 3 H s - 31 0.216665 6 Cl px 5 0.214754 1 C pz - 21 -0.208879 4 H s 35 -0.199784 6 Cl px + 30 1.741064 6 Cl s 34 -1.598656 6 Cl s + 26 -0.417395 6 Cl s 6 -0.382826 1 C s + 4 -0.281535 1 C py 8 0.202180 1 C py + 20 0.161850 3 H s - Vector 25 Occ=0.000000D+00 E= 8.690915D-01 - MO Center= 2.3D-01, -1.5D+00, 6.4D-02, r^2= 2.9D+00 + Vector 24 Occ=0.000000D+00 E= 8.606816D-01 + MO Center= 1.6D-01, -1.3D+00, 1.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.105586 6 Cl px 35 -1.023504 6 Cl px - 7 -0.538660 1 C px 27 -0.321196 6 Cl px - 32 0.280528 6 Cl py 36 -0.254661 6 Cl py - 33 -0.237204 6 Cl pz 23 -0.231692 5 H s - 37 0.219169 6 Cl pz 21 0.181327 4 H s + 33 1.078175 6 Cl pz 37 -0.993718 6 Cl pz + 9 -0.653206 1 C pz 31 0.329316 6 Cl px + 29 -0.313603 6 Cl pz 35 -0.303562 6 Cl px + 19 0.276490 3 H s 20 0.239417 3 H s + 7 -0.236937 1 C px 5 0.222928 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.737769D-01 - MO Center= 1.8D-01, -1.1D+00, 4.5D-02, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 8.648781D-01 + MO Center= 2.3D-01, -1.5D+00, 6.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.016210 6 Cl py 36 -0.902614 6 Cl py - 4 -0.486761 1 C py 8 0.416234 1 C py - 6 -0.316052 1 C s 28 -0.297761 6 Cl py - 31 -0.288175 6 Cl px 35 0.261884 6 Cl px - 23 0.173762 5 H s 34 0.166127 6 Cl s + 31 1.076084 6 Cl px 35 -0.996128 6 Cl px + 7 -0.526144 1 C px 33 -0.365378 6 Cl pz + 37 0.337806 6 Cl pz 27 -0.312627 6 Cl px + 32 0.258416 6 Cl py 36 -0.234487 6 Cl py + 23 -0.225897 5 H s 21 0.202009 4 H s - Vector 27 Occ=0.000000D+00 E= 9.439605D-01 - MO Center= -1.6D-01, 7.2D-01, -1.7D-01, r^2= 3.2D+00 + Vector 26 Occ=0.000000D+00 E= 8.690049D-01 + MO Center= 1.9D-01, -1.2D+00, 4.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.173600 1 C pz 7 0.742177 1 C px - 5 -0.605080 1 C pz 19 -0.495901 3 H s - 33 0.422723 6 Cl pz 37 -0.419283 6 Cl pz - 3 -0.396813 1 C px 23 0.279927 5 H s - 31 0.250172 6 Cl px 35 -0.248420 6 Cl px + 32 1.024757 6 Cl py 36 -0.909959 6 Cl py + 4 -0.473486 1 C py 8 0.406085 1 C py + 6 -0.317319 1 C s 28 -0.300284 6 Cl py + 31 -0.281100 6 Cl px 35 0.255302 6 Cl px + 34 0.186917 6 Cl s 30 -0.176687 6 Cl s - Vector 28 Occ=0.000000D+00 E= 9.562216D-01 - MO Center= -6.7D-02, 8.8D-01, 8.0D-02, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.386145D-01 + MO Center= -1.5D-01, 6.6D-01, -1.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.117789 1 C px 9 -0.725656 1 C pz - 3 -0.613353 1 C px 21 -0.476651 4 H s - 23 0.451036 5 H s 5 0.396013 1 C pz - 35 -0.355543 6 Cl px 31 0.353405 6 Cl px - 33 -0.238407 6 Cl pz 37 0.239287 6 Cl pz + 9 1.166564 1 C pz 7 0.737682 1 C px + 5 -0.594757 1 C pz 19 -0.492904 3 H s + 33 0.442943 6 Cl pz 37 -0.438828 6 Cl pz + 3 -0.390902 1 C px 23 0.276970 5 H s + 31 0.263016 6 Cl px 35 -0.260929 6 Cl px + + Vector 28 Occ=0.000000D+00 E= 9.525411D-01 + MO Center= -6.3D-02, 8.7D-01, 8.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.121698 1 C px 9 -0.728599 1 C pz + 3 -0.609504 1 C px 21 -0.477172 4 H s + 23 0.451481 5 H s 5 0.393679 1 C pz + 35 -0.357543 6 Cl px 31 0.355159 6 Cl px + 33 -0.240037 6 Cl pz 37 0.241054 6 Cl pz center of mass -------------- - x = 0.06869088 y = 0.04771219 z = 0.13142717 + x = 0.06602577 y = 0.04393636 z = 0.12593607 moments of inertia (a.u.) ------------------ - 977.707273252445 118.034932940132 0.589501690634 - 118.034932940132 26.802758902495 -7.901244600986 - 0.589501690634 -7.901244600986 991.270377745437 + 983.945320156281 117.877836063655 0.821180883935 + 117.877836063655 26.593180796648 -9.460780317313 + 0.821180883935 -9.460780317313 997.406094366578 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.24 1.99 0.39 1.53 1.04 1.29 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 - 3 H 1 0.76 0.51 0.25 - 4 H 1 0.78 0.49 0.30 + 1 C 6 6.25 1.99 0.39 1.53 1.05 1.29 + 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 + 3 H 1 0.76 0.52 0.24 + 4 H 1 0.78 0.49 0.29 5 H 1 0.78 0.49 0.29 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 @@ -29746,19 +21871,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.408098 0.000000 2.056522 - 1 0 1 0 2.188882 0.000000 3.228101 - 1 0 0 1 -0.276138 0.000000 4.200422 + 1 1 0 0 -0.396310 0.000000 1.970552 + 1 0 1 0 2.159435 0.000000 3.098584 + 1 0 0 1 -0.269301 0.000000 4.021961 - 2 2 0 0 -20.407348 0.000000 12.738255 - 2 1 1 0 2.768435 0.000000 -56.811238 - 2 1 0 1 0.011507 0.000000 0.040817 - 2 0 2 0 -41.647445 0.000000 471.064962 - 2 0 1 1 -0.054767 0.000000 3.649245 - 2 0 0 2 -20.062011 0.000000 6.598042 - - - Parallel integral file used 4 records with 0 large values + 2 2 0 0 -20.370273 0.000000 12.639674 + 2 1 1 0 2.784834 0.000000 -56.726886 + 2 1 0 1 0.008771 0.000000 -0.112462 + 2 0 2 0 -41.949463 0.000000 474.069404 + 2 0 1 1 -0.101610 0.000000 4.409239 + 2 0 0 2 -20.026772 0.000000 6.505762 NWChem Gradients Module ----------------------- @@ -29775,42 +21897,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.284941 2.186752 -0.070099 0.007141 -0.043367 0.002012 - 2 F -0.491482 4.999872 0.284101 0.010030 0.033107 0.024993 - 3 H 0.729856 1.865946 1.567994 -0.017888 0.027595 -0.023350 - 4 H 0.751758 1.667498 -1.750087 0.000932 -0.011990 -0.002147 - 5 H -2.101111 1.258989 -0.070612 0.000428 -0.011160 -0.001734 - 6 Cl 0.518177 -3.510805 0.136283 -0.000644 0.005815 0.000227 + 1 C -0.280565 2.165186 -0.068389 0.011661 -0.055224 0.006756 + 2 F -0.494502 5.022239 0.283419 0.008653 0.039670 0.024976 + 3 H 0.724395 1.885863 1.563729 -0.021903 0.029797 -0.030148 + 4 H 0.756716 1.663306 -1.743634 0.000054 -0.010448 -0.000211 + 5 H -2.096734 1.255002 -0.062479 0.002210 -0.009837 -0.001608 + 6 Cl 0.512946 -3.523344 0.124936 -0.000675 0.006042 0.000234 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.36 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.36 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75083874892221 + neb: final energy -595.74889240418270 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.31290724 2.01003375 -0.15910531 2.000 + 2 -0.33296962 5.10589491 0.58312705 1.720 + 3 0.63692995 1.95856829 1.43810441 1.300 + 4 0.71838829 1.56242823 -1.84677602 1.300 + 5 -2.14984183 1.15729204 -0.16720565 1.300 + 6 0.56265698 -3.32596579 0.24943646 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.142 angstrom**2 + molecular volume = 66.774 angstrom**3 + G(cav/disp) = 1.401 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -29819,31 +21967,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.31988799 2.03516081 -0.16562191 2.000 - 2 -0.32727446 5.07794740 0.58689242 1.720 - 3 0.64608209 1.93263713 1.44864885 1.300 - 4 0.71226992 1.56650070 -1.86020008 1.300 - 5 -2.15993239 1.16113694 -0.17959426 1.300 - 6 0.57099936 -3.30513154 0.26745594 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 384 ) 384 - 3 ( 8, 119 ) 119 - 4 ( 10, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 90.577 angstrom**2 - molecular volume = 55.933 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -29879,7 +22002,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 65.1s + Forming initial guess at 58.6s Loading old vectors from job with title : @@ -29887,7 +22010,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 65.1s + Starting SCF solution at 58.6s @@ -29900,294 +22023,277 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.894D+04 #integrals = 1.694D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7123545439 3.40D-02 7.77D-03 63.9 - 2 -595.7124533827 1.13D-03 4.64D-04 64.0 - 3 -595.7124542464 1.18D-04 6.63D-05 64.1 - 4 -595.7124543193 1.77D-05 8.42D-06 64.2 - 5 -595.7124542157 1.99D-06 7.93D-07 64.2 - 6 -595.7124543217 4.56D-07 1.82D-07 64.3 + 1 -595.7080188559 2.57D-02 5.55D-03 58.6 + 2 -595.7080733184 6.34D-04 3.31D-04 58.8 + 3 -595.7080734044 8.99D-05 4.94D-05 59.0 + 4 -595.7080734031 1.43D-05 7.26D-06 59.2 + 5 -595.7080734046 2.34D-06 1.13D-06 59.4 + 6 -595.7080734061 4.03D-07 1.68D-07 59.5 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7124543217 - (electrostatic) solvation energy = 595.7124543217 (******** kcal/mol) + sol phase energy = -595.7080734061 + (electrostatic) solvation energy = 595.7080734061 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.712454321730 - One-electron energy = -1000.705722360477 - Two-electron energy = 318.012659173642 - Nuclear repulsion energy = 80.448479342877 - COSMO energy = 6.532129522228 + Total SCF energy = -595.708073406064 + One-electron energy = -1000.157459669654 + Two-electron energy = 317.715249930463 + Nuclear repulsion energy = 80.139941819200 + COSMO energy = 6.594194513927 - Time for solution = 0.4s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -103.9752 - 2 -26.0579 - 3 -11.2294 - 4 -10.3641 - 5 -7.8270 - 6 -7.8269 - 7 -7.8269 - 8 -1.4505 - 9 -0.9583 - 10 -0.9296 - 11 -0.6457 - 12 -0.6104 - 13 -0.5374 - 14 -0.5124 - 15 -0.4986 - 16 -0.3651 - 17 -0.3648 - 18 -0.3600 - 19 0.2340 - 20 0.3103 - 21 0.3591 - 22 0.3797 - 23 0.7382 - 24 0.8593 - 25 0.8642 - 26 0.8933 - 27 0.9375 - 28 0.9521 + 1 -103.9791 + 2 -26.0521 + 3 -11.2305 + 4 -10.3681 + 5 -7.8310 + 6 -7.8308 + 7 -7.8308 + 8 -1.4429 + 9 -0.9629 + 10 -0.9341 + 11 -0.6485 + 12 -0.6114 + 13 -0.5305 + 14 -0.5120 + 15 -0.4977 + 16 -0.3688 + 17 -0.3686 + 18 -0.3638 + 19 0.2240 + 20 0.3104 + 21 0.3589 + 22 0.3799 + 23 0.7346 + 24 0.8527 + 25 0.8601 + 26 0.8897 + 27 0.9315 + 28 0.9473 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.450472D+00 + Vector 8 Occ=2.000000D+00 E=-1.442898D+00 MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.790637 2 F s 10 -0.248658 2 F s - 11 0.237475 2 F s + 15 0.792175 2 F s 10 -0.248982 2 F s + 11 0.237743 2 F s - Vector 9 Occ=2.000000D+00 E=-9.583289D-01 - MO Center= 8.6D-02, -3.7D-01, 5.4D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-9.629302D-01 + MO Center= 7.5D-02, -3.1D-01, 4.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.400863 1 C s 30 0.394820 6 Cl s - 34 0.390185 6 Cl s 26 -0.328542 6 Cl s - 2 0.151830 1 C s + 6 0.411118 1 C s 30 0.385127 6 Cl s + 34 0.379796 6 Cl s 26 -0.320277 6 Cl s + 2 0.157116 1 C s - Vector 10 Occ=2.000000D+00 E=-9.295574D-01 - MO Center= 8.2D-02, -3.1D-01, 5.9D-02, r^2= 3.2D+00 + Vector 10 Occ=2.000000D+00 E=-9.340939D-01 + MO Center= 9.4D-02, -3.9D-01, 6.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.431811 1 C s 34 -0.409725 6 Cl s - 30 -0.388902 6 Cl s 26 0.329385 6 Cl s - 2 0.160054 1 C s 15 -0.156463 2 F s + 6 0.421336 1 C s 34 -0.419253 6 Cl s + 30 -0.398659 6 Cl s 26 0.337468 6 Cl s + 2 0.157567 1 C s - Vector 11 Occ=2.000000D+00 E=-6.457471D-01 - MO Center= -1.4D-01, 1.4D+00, 5.6D-02, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.484633D-01 + MO Center= -1.3D-01, 1.3D+00, 5.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.300800 1 C pz 9 0.222736 1 C pz - 19 0.209994 3 H s 17 -0.180207 2 F py - 3 0.168248 1 C px 18 0.164301 2 F pz - 13 -0.158901 2 F py 14 0.152635 2 F pz + 5 0.309783 1 C pz 9 0.224375 1 C pz + 19 0.219734 3 H s 3 0.175261 1 C px + 17 -0.165780 2 F py - Vector 12 Occ=2.000000D+00 E=-6.103982D-01 - MO Center= -2.3D-01, 1.4D+00, -1.0D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-6.113650D-01 + MO Center= -2.3D-01, 1.3D+00, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.285913 1 C px 7 0.260541 1 C px - 16 0.253263 2 F px 12 0.232014 2 F px - 21 0.182741 4 H s 23 -0.180627 5 H s - 5 -0.169330 1 C pz 9 -0.154395 1 C pz + 3 0.297502 1 C px 7 0.261740 1 C px + 16 0.225305 2 F px 12 0.206905 2 F px + 21 0.193089 4 H s 23 -0.190056 5 H s + 5 -0.178243 1 C pz 9 -0.156657 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.374067D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.2D+00 + Vector 13 Occ=2.000000D+00 E=-5.304803D-01 + MO Center= -1.7D-01, 2.4D+00, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.407270 2 F pz 14 0.349349 2 F pz - 17 0.295489 2 F py 13 0.247029 2 F py - 16 0.189900 2 F px 4 -0.186444 1 C py - 8 -0.176363 1 C py 12 0.163808 2 F px + 18 0.425622 2 F pz 14 0.364746 2 F pz + 17 0.270621 2 F py 13 0.226483 2 F py + 16 0.207050 2 F px 12 0.178242 2 F px + 4 -0.174484 1 C py 8 -0.173150 1 C py - Vector 14 Occ=2.000000D+00 E=-5.123933D-01 - MO Center= -2.1D-01, 2.1D+00, 1.2D-01, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-5.119768D-01 + MO Center= -2.0D-01, 2.3D+00, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.462223 2 F px 12 0.395385 2 F px - 18 -0.262485 2 F pz 14 -0.224466 2 F pz - 3 -0.193823 1 C px 22 -0.170385 4 H s - 24 0.170805 5 H s + 16 0.476545 2 F px 12 0.408081 2 F px + 18 -0.272755 2 F pz 14 -0.233520 2 F pz + 3 -0.176882 1 C px 22 -0.159008 4 H s + 24 0.159325 5 H s - Vector 15 Occ=2.000000D+00 E=-4.985990D-01 - MO Center= -1.1D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.976972D-01 + MO Center= -1.2D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.379016 2 F py 13 0.315982 2 F py - 18 -0.286829 2 F pz 14 -0.246548 2 F pz - 16 -0.217852 2 F px 5 0.199906 1 C pz - 12 -0.185927 2 F px 19 0.184669 3 H s + 17 0.404056 2 F py 13 0.337429 2 F py + 18 -0.268099 2 F pz 14 -0.230637 2 F pz + 16 -0.210232 2 F px 5 0.187242 1 C pz + 12 -0.179430 2 F px 19 0.174448 3 H s - Vector 16 Occ=2.000000D+00 E=-3.650854D-01 - MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.688373D-01 + MO Center= 3.0D-01, -1.7D+00, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.565402 6 Cl pz 33 0.536566 6 Cl pz - 29 -0.256691 6 Cl pz + 37 0.580830 6 Cl pz 33 0.551777 6 Cl pz + 29 -0.263908 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.647768D-01 - MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.686352D-01 + MO Center= 3.0D-01, -1.7D+00, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.563096 6 Cl px 31 0.534863 6 Cl px - 27 -0.255817 6 Cl px + 35 0.578811 6 Cl px 31 0.550154 6 Cl px + 27 -0.263096 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.600007D-01 - MO Center= 2.9D-01, -1.6D+00, 1.5D-01, r^2= 1.8D+00 + Vector 18 Occ=2.000000D+00 E=-3.637550D-01 + MO Center= 2.8D-01, -1.6D+00, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.574016 6 Cl py 32 0.546595 6 Cl py - 28 -0.261078 6 Cl py + 36 0.573881 6 Cl py 32 0.546143 6 Cl py + 28 -0.260895 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.339775D-01 - MO Center= -1.9D-01, 1.4D+00, -4.9D-02, r^2= 1.7D+00 + Vector 19 Occ=0.000000D+00 E= 2.240426D-01 + MO Center= -1.9D-01, 1.4D+00, -4.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.713438 1 C py 17 0.427242 2 F py - 20 0.396219 3 H s 4 0.382370 1 C py - 15 -0.380205 2 F s 13 0.259933 2 F py - 9 -0.253542 1 C pz 7 -0.240736 1 C px - 18 0.152168 2 F pz + 8 0.707118 1 C py 17 0.424994 2 F py + 4 0.389009 1 C py 15 -0.363502 2 F s + 20 0.338813 3 H s 13 0.261336 2 F py + 9 -0.228480 1 C pz 7 -0.225595 1 C px - Vector 20 Occ=0.000000D+00 E= 3.103217D-01 - MO Center= -2.5D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.104381D-01 + MO Center= -2.6D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.241537 1 C s 22 -1.263811 4 H s - 24 -1.238836 5 H s 20 -0.806645 3 H s - 8 -0.479247 1 C py 9 -0.215757 1 C pz - 1 -0.159493 1 C s + 6 2.261631 1 C s 22 -1.269811 4 H s + 24 -1.256475 5 H s 20 -0.797414 3 H s + 8 -0.461954 1 C py 9 -0.221623 1 C pz + 1 -0.158946 1 C s - Vector 21 Occ=0.000000D+00 E= 3.590707D-01 - MO Center= -3.8D-01, 7.3D-01, -5.0D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.588568D-01 + MO Center= -3.7D-01, 7.2D-01, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.497139 5 H s 22 1.480419 4 H s - 7 -1.182601 1 C px 9 0.698072 1 C pz - 3 -0.271624 1 C px 8 -0.163736 1 C py - 5 0.160013 1 C pz + 24 -1.511017 5 H s 22 1.502695 4 H s + 7 -1.194193 1 C px 9 0.706679 1 C pz + 3 -0.269947 1 C px 8 -0.164580 1 C py + 5 0.159617 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.797316D-01 - MO Center= 2.6D-01, 9.7D-01, 6.3D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.798526D-01 + MO Center= 2.7D-01, 9.8D-01, 6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.198192 3 H s 9 -1.322852 1 C pz - 7 -0.738293 1 C px 6 -0.722349 1 C s - 24 -0.683239 5 H s 22 -0.660057 4 H s - 8 -0.357124 1 C py 5 -0.229498 1 C pz - 17 -0.156958 2 F py 15 0.150624 2 F s + 20 2.270233 3 H s 9 -1.345366 1 C pz + 6 -0.761682 1 C s 7 -0.754627 1 C px + 24 -0.686485 5 H s 22 -0.660576 4 H s + 8 -0.350394 1 C py 5 -0.226144 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.381992D-01 - MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 2.5D+00 + Vector 23 Occ=0.000000D+00 E= 7.345985D-01 + MO Center= 2.9D-01, -1.7D+00, 1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.748589 6 Cl s 34 -1.601166 6 Cl s - 26 -0.420016 6 Cl s 6 -0.353427 1 C s - 4 -0.242338 1 C py 36 0.183994 6 Cl py - 32 -0.183002 6 Cl py 8 0.175516 1 C py - 20 0.152825 3 H s + 30 1.750474 6 Cl s 34 -1.602844 6 Cl s + 26 -0.420465 6 Cl s 6 -0.362660 1 C s + 4 -0.241646 1 C py 36 0.175563 6 Cl py + 32 -0.172649 6 Cl py 8 0.169118 1 C py + 20 0.151996 3 H s - Vector 24 Occ=0.000000D+00 E= 8.592657D-01 - MO Center= 1.3D-01, -1.0D+00, 2.7D-02, r^2= 3.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.527398D-01 + MO Center= 1.1D-01, -9.6D-01, 8.1D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.026024 6 Cl pz 37 -0.938964 6 Cl pz - 9 -0.811579 1 C pz 20 0.319261 3 H s - 19 0.314266 3 H s 29 -0.298956 6 Cl pz - 7 -0.296117 1 C px 5 0.290592 1 C pz - 31 0.278163 6 Cl px 35 -0.255072 6 Cl px + 33 0.976579 6 Cl pz 37 -0.890908 6 Cl pz + 9 -0.842760 1 C pz 7 -0.361613 1 C px + 20 0.341366 3 H s 31 0.340332 6 Cl px + 19 0.335790 3 H s 35 -0.310920 6 Cl px + 5 0.303935 1 C pz 29 -0.284775 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.642452D-01 - MO Center= 2.5D-01, -1.2D+00, 1.1D-01, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.600860D-01 + MO Center= 2.4D-01, -1.2D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.060510 6 Cl px 35 -0.975352 6 Cl px - 7 -0.612564 1 C px 33 -0.342528 6 Cl pz - 37 0.314830 6 Cl pz 27 -0.308583 6 Cl px - 23 -0.274102 5 H s 3 0.228410 1 C px - 21 0.214822 4 H s 32 0.186508 6 Cl py + 31 1.032676 6 Cl px 35 -0.949302 6 Cl px + 7 -0.608973 1 C px 33 -0.417323 6 Cl pz + 37 0.383565 6 Cl pz 27 -0.300517 6 Cl px + 23 -0.269975 5 H s 21 0.230948 4 H s + 3 0.224999 1 C px 9 0.186673 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.932935D-01 - MO Center= 2.1D-01, -1.2D+00, 1.0D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.896697D-01 + MO Center= 2.1D-01, -1.2D+00, 9.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.060667 6 Cl py 36 -0.950113 6 Cl py - 4 -0.396421 1 C py 6 -0.317997 1 C s - 28 -0.309648 6 Cl py 8 0.288488 1 C py - 31 -0.262952 6 Cl px 35 0.240121 6 Cl px - 33 -0.178844 6 Cl pz 37 0.165037 6 Cl pz + 32 1.062391 6 Cl py 36 -0.953190 6 Cl py + 4 -0.383758 1 C py 6 -0.331167 1 C s + 28 -0.310056 6 Cl py 8 0.270715 1 C py + 31 -0.268765 6 Cl px 35 0.246037 6 Cl px + 33 -0.198083 6 Cl pz 37 0.183603 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.374831D-01 - MO Center= -1.2D-01, 3.7D-01, -1.8D-01, r^2= 3.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.315352D-01 + MO Center= -1.1D-01, 2.7D-01, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.147291 1 C pz 7 0.724705 1 C px - 5 -0.572361 1 C pz 33 0.511848 6 Cl pz - 37 -0.511447 6 Cl pz 19 -0.430291 3 H s - 3 -0.381050 1 C px 31 0.290562 6 Cl px - 35 -0.290680 6 Cl px 23 0.279787 5 H s + 9 1.128913 1 C pz 7 0.716613 1 C px + 5 -0.554102 1 C pz 33 0.542221 6 Cl pz + 37 -0.540475 6 Cl pz 19 -0.423123 3 H s + 3 -0.370851 1 C px 31 0.310380 6 Cl px + 35 -0.309915 6 Cl px 23 0.274209 5 H s - Vector 28 Occ=0.000000D+00 E= 9.520509D-01 - MO Center= -6.2D-02, 6.7D-01, 4.6D-02, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 9.472900D-01 + MO Center= -5.5D-02, 6.4D-01, 5.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.063330 1 C px 9 -0.698555 1 C pz - 3 -0.594769 1 C px 21 -0.461344 4 H s - 35 -0.439815 6 Cl px 23 0.433131 5 H s - 31 0.431096 6 Cl px 5 0.386961 1 C pz - 37 0.294551 6 Cl pz 33 -0.289846 6 Cl pz + 7 1.066751 1 C px 9 -0.701837 1 C pz + 3 -0.588864 1 C px 21 -0.460006 4 H s + 35 -0.446086 6 Cl px 31 0.437601 6 Cl px + 23 0.431280 5 H s 5 0.383886 1 C pz + 37 0.300352 6 Cl pz 33 -0.295801 6 Cl pz center of mass -------------- - x = 0.13194514 y = 0.14516296 z = 0.25973650 + x = 0.12746568 y = 0.13819157 z = 0.25092272 moments of inertia (a.u.) ------------------ - 938.080258313188 106.845686850362 0.038501169933 - 106.845686850362 29.451841283631 -18.736144894206 - 0.038501169933 -18.736144894206 946.821996489455 + 947.105519037421 106.620978826838 0.441863881626 + 106.620978826838 28.963444890405 -21.060448713902 + 0.441863881626 -21.060448713902 955.777739709275 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.30 1.99 0.40 1.50 1.07 1.34 + 1 C 6 6.30 1.99 0.40 1.50 1.08 1.33 2 F 9 9.48 1.98 0.44 2.43 1.55 3.07 - 3 H 1 0.73 0.52 0.21 + 3 H 1 0.73 0.53 0.20 4 H 1 0.76 0.48 0.28 - 5 H 1 0.76 0.48 0.28 + 5 H 1 0.76 0.48 0.27 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 Multipole analysis of the density wrt the origin @@ -30197,19 +22303,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.537587 0.000000 4.040611 - 1 0 1 0 1.686937 0.000000 6.385530 - 1 0 0 1 -0.612845 0.000000 8.243906 + 1 1 0 0 -0.522376 0.000000 3.896475 + 1 0 1 0 1.645647 0.000000 6.150127 + 1 0 0 1 -0.599763 0.000000 7.958054 - 2 2 0 0 -20.270206 0.000000 12.710690 - 2 1 1 0 2.635727 0.000000 -51.089523 - 2 1 0 1 -0.031764 0.000000 1.184294 - 2 0 2 0 -41.952310 0.000000 450.164681 - 2 0 1 1 -0.422696 0.000000 9.449040 - 2 0 0 2 -20.072474 0.000000 10.071806 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.223017 0.000000 12.510775 + 2 1 1 0 2.651864 0.000000 -51.006213 + 2 1 0 1 -0.028829 0.000000 0.885876 + 2 0 2 0 -42.398651 0.000000 454.544199 + 2 0 1 1 -0.501841 0.000000 10.511800 + 2 0 0 2 -20.033172 0.000000 9.776620 NWChem Gradients Module ----------------------- @@ -30226,42 +22329,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.319888 2.035161 -0.165622 0.017328 -0.062857 0.015339 - 2 F -0.327274 5.077947 0.586892 0.018226 0.047990 0.043071 - 3 H 0.646082 1.932637 1.448649 -0.036295 0.042495 -0.051869 - 4 H 0.712270 1.566501 -1.860200 -0.000129 -0.018846 -0.002822 - 5 H -2.159932 1.161137 -0.179594 0.001940 -0.018001 -0.004033 - 6 Cl 0.570999 -3.305132 0.267456 -0.001070 0.009219 0.000314 + 1 C -0.312907 2.010034 -0.159105 0.025321 -0.068342 0.027374 + 2 F -0.332970 5.105895 0.583127 0.016700 0.050479 0.041877 + 3 H 0.636930 1.958568 1.438104 -0.044462 0.041208 -0.066279 + 4 H 0.718388 1.562428 -1.846776 -0.001551 -0.016955 0.000265 + 5 H -2.149842 1.157292 -0.167206 0.004983 -0.015689 -0.003694 + 6 Cl 0.562657 -3.325966 0.249436 -0.000991 0.009298 0.000457 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.06 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.71245432172987 + neb: final energy -595.70807340606382 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.34119138 1.83359898 -0.24826600 2.000 + 2 -0.17575500 5.20178807 0.87876699 1.720 + 3 0.54809470 2.04440563 1.31294994 1.300 + 4 0.68254493 1.46400654 -1.94566176 1.300 + 5 -2.20074747 1.06188477 -0.26702207 1.300 + 6 0.60931074 -3.13743256 0.36681386 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 107.300 angstrom**2 + molecular volume = 66.242 angstrom**3 + G(cav/disp) = 1.396 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -30270,31 +22399,2161 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 59.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 59.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6598608260 1.83D-02 5.14D-03 59.9 + 2 -595.6598902249 4.21D-04 2.35D-04 60.0 + 3 -595.6598902728 6.91D-05 3.59D-05 60.3 + 4 -595.6598902727 1.26D-05 6.38D-06 60.5 + 5 -595.6598902735 2.30D-06 1.15D-06 60.7 + 6 -595.6598902729 4.37D-07 2.13D-07 60.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6598902729 + (electrostatic) solvation energy = 595.6598902729 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.659890272904 + One-electron energy = -1000.035661261023 + Two-electron energy = 317.809749658984 + Nuclear repulsion energy = 80.003863238374 + COSMO energy = 6.562158090762 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9856 + 2 -25.9957 + 3 -11.2413 + 4 -10.3746 + 5 -7.8375 + 6 -7.8372 + 7 -7.8372 + 8 -1.3867 + 9 -0.9767 + 10 -0.9366 + 11 -0.6573 + 12 -0.6104 + 13 -0.4826 + 14 -0.4822 + 15 -0.4562 + 16 -0.3737 + 17 -0.3734 + 18 -0.3632 + 19 0.1602 + 20 0.3083 + 21 0.3539 + 22 0.3903 + 23 0.7369 + 24 0.8409 + 25 0.8512 + 26 0.9114 + 27 0.9310 + 28 0.9389 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.386736D+00 + MO Center= -9.2D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.803553 2 F s 10 -0.250723 2 F s + 11 0.237404 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.767279D-01 + MO Center= 5.6D-02, -1.9D-01, 3.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.430314 1 C s 30 0.367819 6 Cl s + 34 0.352365 6 Cl s 26 -0.303592 6 Cl s + 2 0.170767 1 C s 1 -0.154908 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.366446D-01 + MO Center= 1.2D-01, -5.1D-01, 8.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.441593 6 Cl s 30 -0.416202 6 Cl s + 6 0.403703 1 C s 26 0.352913 6 Cl s + 2 0.158270 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.573316D-01 + MO Center= -1.3D-01, 1.1D+00, 4.7D-03, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.339510 1 C pz 19 0.246295 3 H s + 9 0.234060 1 C pz 3 0.191198 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.104411D-01 + MO Center= -2.6D-01, 9.2D-01, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.338314 1 C px 7 0.263016 1 C px + 21 0.225137 4 H s 23 -0.221356 5 H s + 5 -0.202709 1 C pz 22 0.159876 4 H s + 9 -0.157775 1 C pz 24 -0.157126 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.825856D-01 + MO Center= -1.1D-01, 2.6D+00, 4.2D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.557039 2 F px 12 0.471541 2 F px + 18 -0.237646 2 F pz 14 -0.201068 2 F pz + + Vector 14 Occ=2.000000D+00 E=-4.821720D-01 + MO Center= -9.0D-02, 2.6D+00, 4.2D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.544747 2 F pz 14 0.461684 2 F pz + 16 0.233794 2 F px 12 0.198268 2 F px + 6 -0.165308 1 C s + + Vector 15 Occ=2.000000D+00 E=-4.561838D-01 + MO Center= -5.4D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.497092 2 F py 13 0.413729 2 F py + 8 -0.202347 1 C py 32 0.165446 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.736576D-01 + MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.577978 6 Cl pz 33 0.553435 6 Cl pz + 29 -0.264236 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.733813D-01 + MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.573798 6 Cl px 31 0.549803 6 Cl px + 27 -0.262449 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.632398D-01 + MO Center= 2.7D-01, -1.1D+00, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.554200 6 Cl py 32 0.519383 6 Cl py + 28 -0.248483 6 Cl py 17 -0.212176 2 F py + 13 -0.169056 2 F py + + Vector 19 Occ=0.000000D+00 E= 1.602106D-01 + MO Center= -1.8D-01, 1.3D+00, -6.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.648730 1 C py 4 0.416817 1 C py + 17 0.341034 2 F py 15 -0.236988 2 F s + 13 0.225088 2 F py 7 -0.177386 1 C px + 6 0.173026 1 C s 18 0.168768 2 F pz + 36 0.163128 6 Cl py 9 -0.158199 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.083373D-01 + MO Center= -3.3D-01, 6.7D-01, -4.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.206048 1 C s 22 -1.321339 4 H s + 24 -1.302016 5 H s 20 -0.604190 3 H s + 8 -0.423422 1 C py 9 -0.334353 1 C pz + 1 -0.152692 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.539485D-01 + MO Center= -4.0D-01, 6.7D-01, -5.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.528404 5 H s 22 1.519592 4 H s + 7 -1.203273 1 C px 9 0.717282 1 C pz + 3 -0.266587 1 C px 8 -0.165354 1 C py + 5 0.158205 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.903438D-01 + MO Center= 2.9D-01, 1.0D+00, 7.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.501209 3 H s 9 -1.390421 1 C pz + 6 -0.994786 1 C s 7 -0.786833 1 C px + 24 -0.626170 5 H s 22 -0.580174 4 H s + 8 -0.366280 1 C py 5 -0.205353 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.369483D-01 + MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.754094 6 Cl s 34 -1.607934 6 Cl s + 26 -0.420450 6 Cl s 6 -0.344900 1 C s + 32 -0.239068 6 Cl py 36 0.233452 6 Cl py + 4 -0.188465 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.408861D-01 + MO Center= 7.5D-02, -7.5D-01, -1.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.942432 1 C pz 33 -0.899590 6 Cl pz + 37 0.807417 6 Cl pz 7 0.421030 1 C px + 20 -0.386184 3 H s 19 -0.368488 3 H s + 5 -0.350357 1 C pz 31 -0.335897 6 Cl px + 35 0.302076 6 Cl px 29 0.263218 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.512431D-01 + MO Center= 2.4D-01, -9.8D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.975293 6 Cl px 35 -0.886476 6 Cl px + 7 -0.685553 1 C px 33 -0.430590 6 Cl pz + 37 0.391748 6 Cl pz 23 -0.296116 5 H s + 27 -0.284462 6 Cl px 3 0.278671 1 C px + 21 0.264300 4 H s 9 0.245520 1 C pz + + Vector 26 Occ=0.000000D+00 E= 9.113686D-01 + MO Center= 2.3D-01, -1.1D+00, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.986508 6 Cl py 36 -0.913362 6 Cl py + 33 -0.406174 6 Cl pz 37 0.393280 6 Cl pz + 31 -0.374811 6 Cl px 35 0.358338 6 Cl px + 9 -0.326560 1 C pz 6 -0.315776 1 C s + 28 -0.285605 6 Cl py 19 0.270593 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.310268D-01 + MO Center= -4.7D-02, -7.2D-02, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.022697 1 C pz 7 0.725463 1 C px + 36 -0.556847 6 Cl py 32 0.552586 6 Cl py + 37 -0.506011 6 Cl pz 33 0.496574 6 Cl pz + 5 -0.483201 1 C pz 3 -0.363685 1 C px + 19 -0.322997 3 H s 23 0.323880 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.389040D-01 + MO Center= -3.8D-02, 4.0D-01, 5.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.000434 1 C px 9 -0.731989 1 C pz + 3 -0.550879 1 C px 35 -0.524587 6 Cl px + 31 0.506294 6 Cl px 21 -0.445641 4 H s + 5 0.394976 1 C pz 23 0.389628 5 H s + 37 0.381706 6 Cl pz 33 -0.370659 6 Cl pz + + + center of mass + -------------- + x = 0.18692131 y = 0.22789280 z = 0.37158994 + + moments of inertia (a.u.) + ------------------ + 918.770329590776 94.883078447235 -1.085022406483 + 94.883078447235 34.423437202703 -34.844415472825 + -1.085022406483 -34.844415472825 920.765430930843 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.33 1.99 0.42 1.47 1.09 1.36 + 2 F 9 9.55 1.98 0.44 2.44 1.56 3.14 + 3 H 1 0.70 0.53 0.16 + 4 H 1 0.74 0.48 0.26 + 5 H 1 0.74 0.48 0.25 + 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.659001 0.000000 5.759231 + 1 0 1 0 0.904652 0.000000 9.051630 + 1 0 0 1 -1.002473 0.000000 11.755409 + + 2 2 0 0 -20.024825 0.000000 12.897455 + 2 1 1 0 2.354427 0.000000 -44.697386 + 2 1 0 1 -0.114574 0.000000 2.897037 + 2 0 2 0 -43.869669 0.000000 438.489624 + 2 0 1 1 -1.437483 0.000000 18.396796 + 2 0 0 2 -20.183515 0.000000 15.188028 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.341191 1.833599 -0.248266 0.036875 -0.034956 0.056040 + 2 F -0.175755 5.201788 0.878767 0.018236 0.036562 0.040834 + 3 H 0.548095 2.044406 1.312950 -0.059413 0.025445 -0.096025 + 4 H 0.682545 1.464007 -1.945662 -0.003409 -0.019219 0.003192 + 5 H -2.200747 1.061885 -0.267022 0.009148 -0.017312 -0.004103 + 6 Cl 0.609311 -3.137433 0.366814 -0.001437 0.009482 0.000062 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.65989027290402 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.34623174 1.84017173 -0.25659285 2.000 - 2 -0.17302511 5.18335841 0.87960304 1.720 - 3 0.56060349 2.02859683 1.33230139 1.300 - 4 0.67969320 1.46998046 -1.96148723 1.300 - 5 -2.21487718 1.06701759 -0.27742246 1.300 - 6 0.61609386 -3.12087359 0.38117906 2.050 + 1 -0.36545114 1.64802273 -0.33289582 2.000 + 2 -0.01996935 5.29897977 1.17243900 1.720 + 3 0.45603393 2.13870937 1.18415370 1.300 + 4 0.64726032 1.36706325 -2.04123495 1.300 + 5 -2.24916015 0.96813256 -0.36430127 1.300 + 6 0.65354290 -2.95265624 0.47942029 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 18, 174 ) 174 - 2 ( 24, 408 ) 408 - 3 ( 8, 91 ) 91 - 4 ( 11, 145 ) 145 - 5 ( 14, 140 ) 140 - 6 ( 28, 487 ) 487 - number of -cosmo- surface points = 103 - molecular surface = 90.028 angstrom**2 - molecular volume = 55.565 angstrom**3 - G(cav/disp) = 1.310 kcal/mol + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.796 angstrom**2 + molecular volume = 67.298 angstrom**3 + G(cav/disp) = 1.404 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 61.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 61.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6270609685 2.22D-02 6.10D-03 61.1 + 2 -595.6270991331 4.77D-04 3.19D-04 61.2 + 3 -595.6270991986 7.79D-05 5.58D-05 61.5 + 4 -595.6270992057 1.45D-05 9.87D-06 61.7 + 5 -595.6270991973 2.71D-06 1.78D-06 61.9 + 6 -595.6270992003 5.15D-07 3.20D-07 62.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6270992003 + (electrostatic) solvation energy = 595.6270992003 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.627099200286 + One-electron energy = -1000.285607339141 + Two-electron energy = 318.062185733759 + Nuclear repulsion energy = 80.072858397520 + COSMO energy = 6.523464007576 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0014 + 2 -25.9194 + 3 -11.2507 + 4 -10.3905 + 5 -7.8536 + 6 -7.8528 + 7 -7.8528 + 8 -1.3257 + 9 -0.9962 + 10 -0.9414 + 11 -0.6664 + 12 -0.6218 + 13 -0.4295 + 14 -0.4285 + 15 -0.4218 + 16 -0.3849 + 17 -0.3845 + 18 -0.3589 + 19 0.1187 + 20 0.3041 + 21 0.3487 + 22 0.4127 + 23 0.7363 + 24 0.8272 + 25 0.8388 + 26 0.9213 + 27 0.9310 + 28 0.9321 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.325730D+00 + MO Center= -1.1D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.813455 2 F s 10 -0.251505 2 F s + 11 0.233941 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.961902D-01 + MO Center= 7.4D-02, -3.0D-01, 4.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.419064 1 C s 30 0.390106 6 Cl s + 34 0.361573 6 Cl s 26 -0.319311 6 Cl s + 2 0.166258 1 C s 1 -0.150155 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.414034D-01 + MO Center= 9.8D-02, -3.8D-01, 6.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.429415 1 C s 34 -0.429326 6 Cl s + 30 -0.400744 6 Cl s 26 0.339794 6 Cl s + 2 0.172670 1 C s 1 -0.152556 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.664198D-01 + MO Center= -1.4D-01, 9.9D-01, -3.6D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.351426 1 C pz 19 0.256346 3 H s + 9 0.246371 1 C pz 3 0.195177 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.218023D-01 + MO Center= -2.8D-01, 7.7D-01, -3.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.350633 1 C px 7 0.257079 1 C px + 21 0.233882 4 H s 23 -0.229184 5 H s + 5 -0.210595 1 C pz 22 0.163531 4 H s + 24 -0.160736 5 H s 9 -0.155145 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.294772D-01 + MO Center= -1.3D-02, 2.8D+00, 6.0D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.562555 2 F px 12 0.463331 2 F px + 18 -0.262935 2 F pz 14 -0.216468 2 F pz + + Vector 14 Occ=2.000000D+00 E=-4.284664D-01 + MO Center= 4.4D-02, 1.7D+00, 4.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.473417 2 F pz 14 0.390776 2 F pz + 32 0.241149 6 Cl py 36 0.214719 6 Cl py + 8 -0.204392 1 C py 16 0.182206 2 F px + 6 -0.163340 1 C s 20 0.153099 3 H s + 12 0.150776 2 F px + + Vector 15 Occ=2.000000D+00 E=-4.217598D-01 + MO Center= 4.7D-02, 1.7D+00, 4.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432868 2 F py 13 0.359173 2 F py + 32 0.244992 6 Cl py 36 0.241165 6 Cl py + 18 -0.221322 2 F pz 16 -0.195478 2 F px + 14 -0.183586 2 F pz 12 -0.162146 2 F px + + Vector 16 Occ=2.000000D+00 E=-3.849207D-01 + MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.537327 6 Cl pz 33 0.525040 6 Cl pz + 29 -0.249572 6 Cl pz 35 0.190390 6 Cl px + 31 0.185665 6 Cl px + + Vector 17 Occ=2.000000D+00 E=-3.845150D-01 + MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.534024 6 Cl px 31 0.522581 6 Cl px + 27 -0.248288 6 Cl px 37 -0.195871 6 Cl pz + 33 -0.191682 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-3.588834D-01 + MO Center= 1.9D-01, 3.5D-01, 4.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.453952 6 Cl py 32 0.411797 6 Cl py + 17 -0.380538 2 F py 13 -0.305456 2 F py + 28 -0.197349 6 Cl py 18 -0.174181 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.186926D-01 + MO Center= -1.6D-01, 9.6D-01, -9.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.666136 1 C py 4 0.426892 1 C py + 36 0.251312 6 Cl py 17 0.233385 2 F py + 32 0.173286 6 Cl py 7 -0.170432 1 C px + 13 0.159348 2 F py 18 0.157019 2 F pz + + Vector 20 Occ=0.000000D+00 E= 3.041323D-01 + MO Center= -3.9D-01, 6.0D-01, -6.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.144387 1 C s 22 -1.363346 4 H s + 24 -1.348526 5 H s 9 -0.455741 1 C pz + 20 -0.393641 3 H s 8 -0.347351 1 C py + 7 -0.206347 1 C px 1 -0.150403 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.486837D-01 + MO Center= -4.3D-01, 6.2D-01, -6.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.546945 5 H s 22 1.537397 4 H s + 7 -1.222549 1 C px 9 0.719636 1 C pz + 3 -0.264351 1 C px 8 -0.165966 1 C py + 5 0.155328 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.127367D-01 + MO Center= 2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.660374 3 H s 9 -1.393906 1 C pz + 6 -1.212548 1 C s 7 -0.765471 1 C px + 24 -0.543515 5 H s 22 -0.503148 4 H s + 8 -0.486029 1 C py 5 -0.188323 1 C pz + 15 -0.171477 2 F s + + Vector 23 Occ=0.000000D+00 E= 7.363124D-01 + MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.746056 6 Cl s 34 -1.610423 6 Cl s + 26 -0.415749 6 Cl s 6 -0.316159 1 C s + 32 -0.300257 6 Cl py 36 0.279051 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.272165D-01 + MO Center= 9.4D-02, -7.2D-01, 2.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.910822 1 C pz 33 -0.872245 6 Cl pz + 37 0.769934 6 Cl pz 7 0.402040 1 C px + 19 -0.372081 3 H s 20 -0.367032 3 H s + 5 -0.350643 1 C pz 31 -0.339320 6 Cl px + 32 -0.322605 6 Cl py 35 0.299335 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.387680D-01 + MO Center= 2.4D-01, -8.5D-01, 1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.945311 6 Cl px 35 -0.849153 6 Cl px + 7 -0.702864 1 C px 33 -0.434632 6 Cl pz + 37 0.391513 6 Cl pz 3 0.302343 1 C px + 23 -0.301072 5 H s 9 0.282528 1 C pz + 21 0.277271 4 H s 27 -0.276110 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 9.213218D-01 + MO Center= 2.3D-01, -9.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.878458 6 Cl py 36 -0.872911 6 Cl py + 37 0.522781 6 Cl pz 33 -0.513079 6 Cl pz + 35 0.460074 6 Cl px 31 -0.452925 6 Cl px + 9 -0.447209 1 C pz 19 0.352663 3 H s + 8 -0.332737 1 C py 34 -0.324921 6 Cl s + + Vector 27 Occ=0.000000D+00 E= 9.309527D-01 + MO Center= 3.2D-02, -1.8D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.155911 1 C px 36 -0.641095 6 Cl py + 32 0.601702 6 Cl py 3 -0.593454 1 C px + 23 0.504933 5 H s 35 -0.506755 6 Cl px + 31 0.475826 6 Cl px 9 0.408407 1 C pz + 34 -0.241439 6 Cl s 30 0.220993 6 Cl s + + Vector 28 Occ=0.000000D+00 E= 9.321338D-01 + MO Center= -9.6D-02, 7.9D-02, 1.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.178794 1 C pz 37 -0.593318 6 Cl pz + 5 -0.587880 1 C pz 33 0.560735 6 Cl pz + 21 0.504074 4 H s 7 -0.429061 1 C px + 36 -0.381691 6 Cl py 32 0.348070 6 Cl py + 35 0.344151 6 Cl px 31 -0.319168 6 Cl px + + + center of mass + -------------- + x = 0.24545346 y = 0.31462679 z = 0.49011736 + + moments of inertia (a.u.) + ------------------ + 896.180876440270 82.364264502193 -3.710401028781 + 82.364264502193 42.775922373808 -50.693824500109 + -3.710401028781 -50.693824500109 889.644313274866 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.35 1.99 0.44 1.46 1.11 1.35 + 2 F 9 9.68 1.98 0.43 2.45 1.57 3.24 + 3 H 1 0.67 0.52 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.23 + 6 Cl 17 17.87 2.00 1.96 5.91 1.05 2.94 0.98 3.03 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.799681 0.000000 7.591932 + 1 0 1 0 -0.174985 0.000000 11.857703 + 1 0 0 1 -1.492049 0.000000 15.483339 + + 2 2 0 0 -19.788310 0.000000 13.751562 + 2 1 1 0 1.707633 0.000000 -37.687989 + 2 1 0 1 -0.258479 0.000000 5.883872 + 2 0 2 0 -46.217700 0.000000 424.597815 + 2 0 1 1 -3.192207 0.000000 27.947651 + 2 0 0 2 -20.586466 0.000000 22.645357 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.365451 1.648023 -0.332896 0.038452 0.027561 0.075006 + 2 F -0.019969 5.298980 1.172439 0.012395 0.015199 0.024763 + 3 H 0.456034 2.138709 1.184154 -0.058944 -0.013092 -0.105066 + 4 H 0.647260 1.367063 -2.041235 -0.004022 -0.018037 0.007193 + 5 H -2.249160 0.968133 -0.364301 0.012779 -0.015934 -0.002409 + 6 Cl 0.653543 -2.952656 0.479420 -0.000660 0.004304 0.000513 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.62709920028567 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.38736893 1.46936047 -0.41088365 2.000 + 2 0.13756811 5.38981593 1.46723193 1.720 + 3 0.35932553 2.23219262 1.04697906 1.300 + 4 0.61075374 1.26809198 -2.13552710 1.300 + 5 -2.29547899 0.87275329 -0.46244457 1.300 + 6 0.69745705 -2.76396287 0.59222528 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.546 angstrom**2 + molecular volume = 67.348 angstrom**3 + G(cav/disp) = 1.403 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 62.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 62.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6194452406 2.87D-02 9.11D-03 62.3 + 2 -595.6195200104 1.29D-03 8.61D-04 62.4 + 3 -595.6195206460 2.39D-04 1.42D-04 62.6 + 4 -595.6195206662 4.67D-05 2.90D-05 62.9 + 5 -595.6195206666 9.12D-06 5.83D-06 63.1 + 6 -595.6195206691 1.78D-06 1.15D-06 63.2 + 7 -595.6195206714 3.44D-07 2.10D-07 63.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6195206714 + (electrostatic) solvation energy = 595.6195206714 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.619520671412 + One-electron energy = -1000.960452655733 + Two-electron energy = 318.453212908876 + Nuclear repulsion energy = 80.399934819911 + COSMO energy = 6.487784255535 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0249 + 2 -25.8533 + 3 -11.2484 + 4 -10.4143 + 5 -7.8775 + 6 -7.8761 + 7 -7.8761 + 8 -1.2754 + 9 -1.0182 + 10 -0.9432 + 11 -0.6637 + 12 -0.6258 + 13 -0.4235 + 14 -0.4018 + 15 -0.4008 + 16 -0.3809 + 17 -0.3762 + 18 -0.3468 + 19 0.1048 + 20 0.3020 + 21 0.3457 + 22 0.4479 + 23 0.7330 + 24 0.8153 + 25 0.8269 + 26 0.9122 + 27 0.9290 + 28 0.9324 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.275422D+00 + MO Center= 7.2D-02, 2.8D+00, 7.7D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.820216 2 F s 10 -0.251925 2 F s + 11 0.230493 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.018187D+00 + MO Center= 1.3D-01, -5.4D-01, 9.5D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.437286 6 Cl s 34 0.393534 6 Cl s + 6 0.384182 1 C s 26 -0.355282 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.431738D-01 + MO Center= 3.2D-02, -1.1D-01, 9.5D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.487669 1 C s 34 -0.389943 6 Cl s + 30 -0.359340 6 Cl s 26 0.303838 6 Cl s + 2 0.189805 1 C s 1 -0.169556 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.637019D-01 + MO Center= -1.5D-01, 9.0D-01, -7.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.347407 1 C pz 19 0.257391 3 H s + 9 0.254805 1 C pz 3 0.189038 1 C px + 4 0.158537 1 C py + + Vector 12 Occ=2.000000D+00 E=-6.258215D-01 + MO Center= -2.9D-01, 6.7D-01, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.350716 1 C px 7 0.256087 1 C px + 21 0.234751 4 H s 23 -0.228848 5 H s + 5 -0.211332 1 C pz 22 0.162724 4 H s + 24 -0.160034 5 H s 9 -0.155700 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.234873D-01 + MO Center= 2.4D-01, -5.2D-01, 2.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.460358 6 Cl py 36 0.437976 6 Cl py + 28 -0.219158 6 Cl py 8 -0.175853 1 C py + 17 0.172279 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.018468D-01 + MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.504668 6 Cl pz 37 0.499896 6 Cl pz + 29 -0.238272 6 Cl pz 31 0.237396 6 Cl px + 35 0.235143 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.007555D-01 + MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.507004 6 Cl px 35 0.501825 6 Cl px + 33 -0.251045 6 Cl pz 37 -0.248625 6 Cl pz + 27 -0.239198 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.809385D-01 + MO Center= 7.2D-02, 2.8D+00, 7.7D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.552226 2 F px 12 0.443572 2 F px + 18 -0.308684 2 F pz 14 -0.248145 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.762337D-01 + MO Center= 7.9D-02, 2.7D+00, 7.6D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.468913 2 F pz 14 0.375260 2 F pz + 16 0.298943 2 F px 17 -0.270324 2 F py + 20 0.259798 3 H s 12 0.240649 2 F px + 13 -0.226716 2 F py 6 -0.207982 1 C s + + Vector 18 Occ=2.000000D+00 E=-3.467724D-01 + MO Center= 1.2D-01, 2.0D+00, 6.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.502258 2 F py 13 0.404114 2 F py + 36 -0.275012 6 Cl py 18 0.249663 2 F pz + 32 -0.237850 6 Cl py 14 0.197240 2 F pz + 6 0.184399 1 C s + + Vector 19 Occ=0.000000D+00 E= 1.048111D-01 + MO Center= -1.3D-01, 6.0D-01, -1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.711643 1 C py 4 0.410437 1 C py + 36 0.360034 6 Cl py 32 0.218886 6 Cl py + 7 -0.187240 1 C px 9 -0.160671 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.019828D-01 + MO Center= -4.4D-01, 5.4D-01, -6.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.099353 1 C s 22 -1.380890 4 H s + 24 -1.375798 5 H s 9 -0.542644 1 C pz + 8 -0.276758 1 C py 7 -0.270157 1 C px + 20 -0.261608 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.457437D-01 + MO Center= -4.5D-01, 5.7D-01, -6.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.547223 4 H s 24 -1.552530 5 H s + 7 -1.239782 1 C px 9 0.720966 1 C pz + 3 -0.260097 1 C px 8 -0.166244 1 C py + 5 0.151359 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.478732D-01 + MO Center= 2.6D-01, 1.2D+00, 6.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.745124 3 H s 9 -1.368216 1 C pz + 6 -1.349496 1 C s 7 -0.715333 1 C px + 8 -0.678839 1 C py 24 -0.481798 5 H s + 22 -0.450528 4 H s 15 -0.282515 2 F s + 17 0.250559 2 F py 5 -0.178443 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.330365D-01 + MO Center= 4.5D-01, -1.7D+00, 4.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.731482 6 Cl s 34 -1.617554 6 Cl s + 26 -0.407499 6 Cl s 32 -0.355239 6 Cl py + 36 0.309471 6 Cl py 6 -0.288356 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.152998D-01 + MO Center= 1.5D-01, -7.7D-01, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.872263 6 Cl pz 9 -0.780297 1 C pz + 37 -0.760718 6 Cl pz 32 0.404110 6 Cl py + 8 -0.369461 1 C py 36 -0.370669 6 Cl py + 19 0.359138 3 H s 31 0.338663 6 Cl px + 7 -0.327784 1 C px 5 0.317937 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.269089D-01 + MO Center= 2.6D-01, -8.7D-01, 2.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.957131 6 Cl px 35 -0.856400 6 Cl px + 7 -0.631442 1 C px 33 -0.449315 6 Cl pz + 37 0.404457 6 Cl pz 3 0.286184 1 C px + 23 -0.281786 5 H s 27 -0.279199 6 Cl px + 9 0.270611 1 C pz 21 0.264220 4 H s + + Vector 26 Occ=0.000000D+00 E= 9.122218D-01 + MO Center= 1.8D-01, -8.1D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.087625 6 Cl py 32 -0.952120 6 Cl py + 34 0.662412 6 Cl s 8 0.613758 1 C py + 30 -0.558136 6 Cl s 37 -0.464614 6 Cl pz + 33 0.424732 6 Cl pz 35 -0.420996 6 Cl px + 31 0.380835 6 Cl px 19 -0.279596 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.290088D-01 + MO Center= 1.5D-02, 2.7D-01, 1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.206416 1 C px 35 -0.639579 6 Cl px + 3 -0.627109 1 C px 31 0.564919 6 Cl px + 9 -0.491632 1 C pz 23 0.450301 5 H s + 21 -0.375492 4 H s 37 0.292555 6 Cl pz + 5 0.266387 1 C pz 33 -0.259219 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.324071D-01 + MO Center= -1.1D-01, 2.0D-02, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.292480 1 C pz 5 -0.625115 1 C pz + 37 -0.627388 6 Cl pz 33 0.565885 6 Cl pz + 7 0.536424 1 C px 36 -0.440808 6 Cl py + 19 -0.365927 3 H s 32 0.361168 6 Cl py + 21 0.304347 4 H s 20 -0.272771 3 H s + + + center of mass + -------------- + x = 0.30465902 y = 0.40273325 z = 0.61009307 + + moments of inertia (a.u.) + ------------------ + 876.605136372713 69.049631084600 -7.499795232277 + 69.049631084600 54.010552130885 -68.024491316042 + -7.499795232277 -68.024491316042 859.761922387051 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.39 1.99 0.44 1.47 1.14 1.35 + 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 + 3 H 1 0.66 0.51 0.15 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.74 2.00 1.96 5.91 1.07 2.94 0.96 2.91 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.914798 0.000000 9.445270 + 1 0 1 0 -1.400081 0.000000 14.710175 + 1 0 0 1 -1.966941 0.000000 19.256623 + + 2 2 0 0 -19.614916 0.000000 15.111600 + 2 1 1 0 0.710132 0.000000 -29.940389 + 2 1 0 1 -0.487081 0.000000 9.926916 + 2 0 2 0 -48.156987 0.000000 411.628945 + 2 0 1 1 -5.438214 0.000000 38.948879 + 2 0 0 2 -21.305715 0.000000 32.220797 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.387369 1.469360 -0.410884 0.032021 0.081270 0.076249 + 2 F 0.137568 5.389816 1.467232 0.004495 0.003828 0.008169 + 3 H 0.359326 2.232193 1.046979 -0.047540 -0.051893 -0.095122 + 4 H 0.610754 1.268092 -2.135527 -0.003229 -0.014323 0.008947 + 5 H -2.295479 0.872753 -0.462445 0.013076 -0.012647 0.000016 + 6 Cl 0.697457 -2.763963 0.592225 0.001178 -0.006235 0.001741 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.61952067141169 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.41273673 1.30827191 -0.48726668 2.000 + 2 0.29806156 5.47602953 1.76519930 1.720 + 3 0.25947853 2.31631530 0.90242233 1.300 + 4 0.57341257 1.16543462 -2.23035347 1.300 + 5 -2.34119506 0.77431426 -0.56295401 1.300 + 6 0.74523564 -2.57211418 0.71053349 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 105.107 angstrom**2 + molecular volume = 65.153 angstrom**3 + G(cav/disp) = 1.386 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 63.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 63.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6283738175 2.77D-02 1.05D-02 63.6 + 2 -595.6284406779 1.18D-03 8.60D-04 63.7 + 3 -595.6284411829 2.53D-04 2.12D-04 64.0 + 4 -595.6284412045 5.64D-05 4.79D-05 64.2 + 5 -595.6284412062 1.25D-05 1.07D-05 64.4 + 6 -595.6284412113 2.77D-06 2.35D-06 64.5 + 7 -595.6284412056 6.13D-07 5.23D-07 64.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6284412056 + (electrostatic) solvation energy = 595.6284412056 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.628441205599 + One-electron energy = -1001.706274821199 + Two-electron energy = 318.803659861866 + Nuclear repulsion energy = 80.813771152656 + COSMO energy = 6.460402601079 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0468 + 2 -25.8207 + 3 -11.2379 + 4 -10.4367 + 5 -7.9001 + 6 -7.8981 + 7 -7.8981 + 8 -1.2485 + 9 -1.0393 + 10 -0.9378 + 11 -0.6494 + 12 -0.6201 + 13 -0.4375 + 14 -0.4168 + 15 -0.4157 + 16 -0.3561 + 17 -0.3537 + 18 -0.3362 + 19 0.1120 + 20 0.3033 + 21 0.3455 + 22 0.4833 + 23 0.7298 + 24 0.8090 + 25 0.8187 + 26 0.8913 + 27 0.9324 + 28 0.9369 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.248465D+00 + MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.823761 2 F s 10 -0.252418 2 F s + 11 0.229374 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.039345D+00 + MO Center= 1.9D-01, -6.9D-01, 1.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.473818 6 Cl s 34 0.415237 6 Cl s + 26 -0.382627 6 Cl s 6 0.350162 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.378285D-01 + MO Center= -3.2D-02, 7.6D-02, -6.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.538587 1 C s 34 -0.354709 6 Cl s + 30 -0.321325 6 Cl s 26 0.270333 6 Cl s + 2 0.195630 1 C s 1 -0.181009 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.494467D-01 + MO Center= -1.7D-01, 8.3D-01, -1.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.329091 1 C pz 9 0.254402 1 C pz + 19 0.255006 3 H s 4 0.192350 1 C py + 3 0.181550 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.201489D-01 + MO Center= -3.0D-01, 5.8D-01, -4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.342806 1 C px 7 0.254918 1 C px + 21 0.234304 4 H s 23 -0.223604 5 H s + 5 -0.213147 1 C pz 22 0.165058 4 H s + 9 -0.161042 1 C pz 24 -0.160108 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.375478D-01 + MO Center= 2.7D-01, -8.3D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.480001 6 Cl py 36 0.442054 6 Cl py + 28 -0.228079 6 Cl py 8 -0.173671 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.167901D-01 + MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.522588 6 Cl pz 37 0.501697 6 Cl pz + 29 -0.245082 6 Cl pz 31 0.199851 6 Cl px + 35 0.191600 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.156789D-01 + MO Center= 3.8D-01, -1.3D+00, 3.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.528157 6 Cl px 35 0.507393 6 Cl px + 27 -0.247526 6 Cl px 33 -0.222840 6 Cl pz + 37 -0.214272 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.560956D-01 + MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.568047 2 F px 12 0.451167 2 F px + 18 -0.293055 2 F pz 14 -0.233074 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.536967D-01 + MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.519226 2 F pz 14 0.409600 2 F pz + 16 0.295504 2 F px 12 0.234162 2 F px + 17 -0.218740 2 F py 13 -0.181950 2 F py + 20 0.181657 3 H s + + Vector 18 Occ=2.000000D+00 E=-3.361851D-01 + MO Center= 1.6D-01, 2.6D+00, 8.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.547953 2 F py 13 0.445213 2 F py + 6 0.280867 1 C s 20 -0.264264 3 H s + 18 0.223148 2 F pz 14 0.179399 2 F pz + 9 0.170758 1 C pz 36 -0.152849 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 1.120320D-01 + MO Center= -9.4D-02, 3.1D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.748464 1 C py 36 0.461821 6 Cl py + 4 0.376367 1 C py 32 0.249867 6 Cl py + 6 -0.227509 1 C s 7 -0.217801 1 C px + 34 0.212401 6 Cl s 9 -0.208540 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.032698D-01 + MO Center= -4.7D-01, 4.9D-01, -7.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.067180 1 C s 24 -1.390935 5 H s + 22 -1.379707 4 H s 9 -0.599381 1 C pz + 7 -0.315979 1 C px 8 -0.222829 1 C py + 20 -0.193898 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.454699D-01 + MO Center= -4.6D-01, 5.1D-01, -7.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.548521 4 H s 24 -1.546384 5 H s + 7 -1.251123 1 C px 9 0.722692 1 C pz + 3 -0.254500 1 C px 8 -0.164943 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.832889D-01 + MO Center= 1.9D-01, 1.2D+00, 5.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.695107 3 H s 6 -1.355748 1 C s + 9 -1.283005 1 C pz 8 -0.850059 1 C py + 7 -0.638784 1 C px 24 -0.436027 5 H s + 22 -0.404705 4 H s 15 -0.325083 2 F s + 17 0.308078 2 F py 5 -0.177371 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.297592D-01 + MO Center= 4.9D-01, -1.6D+00, 4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.714622 6 Cl s 34 -1.630259 6 Cl s + 26 -0.398026 6 Cl s 32 -0.397879 6 Cl py + 36 0.321661 6 Cl py 6 -0.265723 1 C s + 20 0.154853 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.090001D-01 + MO Center= 2.2D-01, -8.3D-01, 2.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.879967 6 Cl pz 37 -0.763256 6 Cl pz + 9 -0.605023 1 C pz 32 0.496540 6 Cl py + 36 -0.475410 6 Cl py 8 -0.410869 1 C py + 19 0.335092 3 H s 31 0.325491 6 Cl px + 35 -0.274436 6 Cl px 5 0.265486 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.187130D-01 + MO Center= 3.0D-01, -9.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.991501 6 Cl px 35 -0.892059 6 Cl px + 7 -0.511710 1 C px 33 -0.466611 6 Cl pz + 37 0.423918 6 Cl pz 27 -0.288260 6 Cl px + 23 -0.252065 5 H s 3 0.246859 1 C px + 21 0.234924 4 H s 9 0.220284 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.913427D-01 + MO Center= 1.3D-01, -5.9D-01, 8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.090521 6 Cl py 34 0.875018 6 Cl s + 32 -0.838822 6 Cl py 8 0.820642 1 C py + 30 -0.665124 6 Cl s 37 -0.568337 6 Cl pz + 33 0.478296 6 Cl pz 35 -0.463206 6 Cl px + 31 0.381024 6 Cl px 4 -0.363084 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.324139D-01 + MO Center= -2.8D-02, 3.4D-01, -1.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.218371 1 C px 3 -0.627309 1 C px + 9 -0.616920 1 C pz 35 -0.602173 6 Cl px + 31 0.487299 6 Cl px 23 0.451336 5 H s + 21 -0.421095 4 H s 5 0.324602 1 C pz + 37 0.316939 6 Cl pz 33 -0.259161 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.369473D-01 + MO Center= -1.1D-01, 7.7D-02, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.286208 1 C pz 5 -0.624341 1 C pz + 7 0.622792 1 C px 37 -0.557977 6 Cl pz + 36 -0.481130 6 Cl py 33 0.463012 6 Cl pz + 8 0.442131 1 C py 19 -0.400345 3 H s + 32 0.376393 6 Cl py 3 -0.308509 1 C px + + + center of mass + -------------- + x = 0.36598802 y = 0.49398749 z = 0.73386125 + + moments of inertia (a.u.) + ------------------ + 860.832505157902 55.520810655059 -12.671197156620 + 55.520810655059 68.534636857410 -86.123323791365 + -12.671197156620 -86.123323791365 831.968097663839 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.48 1.99 0.42 1.49 1.18 1.40 + 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 + 3 H 1 0.66 0.49 0.17 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.60 2.00 1.96 5.91 1.08 2.95 0.94 2.77 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.000907 0.000000 11.366836 + 1 0 1 0 -2.365697 0.000000 17.664020 + 1 0 0 1 -2.328111 0.000000 23.151378 + + 2 2 0 0 -19.588634 0.000000 17.140396 + 2 1 1 0 -0.350949 0.000000 -21.679728 + 2 1 0 1 -0.805786 0.000000 15.216904 + 2 0 2 0 -48.972633 0.000000 399.942777 + 2 0 1 1 -7.483884 0.000000 51.158002 + 2 0 0 2 -22.240642 0.000000 44.156273 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.412737 1.308272 -0.487267 0.024963 0.093823 0.062435 + 2 F 0.298062 5.476030 1.765199 0.000102 0.003757 0.001365 + 3 H 0.259479 2.316315 0.902422 -0.032097 -0.067034 -0.072646 + 4 H 0.573413 1.165435 -2.230353 -0.003379 -0.009827 0.007916 + 5 H -2.341195 0.774314 -0.562954 0.011275 -0.009036 0.001396 + 6 Cl 0.745236 -2.572114 0.710533 -0.000865 -0.011682 -0.000466 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.62844120559896 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.43464538 1.15517430 -0.56241762 2.000 + 2 0.46000377 5.56301041 2.06511464 1.720 + 3 0.15935240 2.39123518 0.75531265 1.300 + 4 0.53237900 1.06389851 -2.32475678 1.300 + 5 -2.38546040 0.67527742 -0.66420716 1.300 + 6 0.79062712 -2.38034438 0.82853522 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 104.405 angstrom**2 + molecular volume = 64.524 angstrom**3 + G(cav/disp) = 1.382 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 64.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 64.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6412387575 2.42D-02 9.76D-03 64.9 + 2 -595.6412898623 1.16D-03 9.66D-04 65.0 + 3 -595.6412903013 2.56D-04 2.24D-04 65.2 + 4 -595.6412903240 5.75D-05 5.07D-05 65.4 + 5 -595.6412903261 1.29D-05 1.14D-05 65.6 + 6 -595.6412903252 2.90D-06 2.57D-06 65.7 + 7 -595.6412903207 6.53D-07 5.80D-07 65.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6412903207 + (electrostatic) solvation energy = 595.6412903207 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.641290320721 + One-electron energy = -1002.457640764074 + Two-electron energy = 319.104350679506 + Nuclear repulsion energy = 81.238609944975 + COSMO energy = 6.473389818874 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0637 + 2 -25.8108 + 3 -11.2305 + 4 -10.4546 + 5 -7.9181 + 6 -7.9155 + 7 -7.9155 + 8 -1.2379 + 9 -1.0606 + 10 -0.9303 + 11 -0.6339 + 12 -0.6149 + 13 -0.4576 + 14 -0.4282 + 15 -0.4265 + 16 -0.3476 + 17 -0.3468 + 18 -0.3314 + 19 0.1290 + 20 0.3038 + 21 0.3437 + 22 0.4882 + 23 0.7283 + 24 0.8061 + 25 0.8126 + 26 0.8749 + 27 0.9364 + 28 0.9423 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.237925D+00 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.826101 2 F s 10 -0.252895 2 F s + 11 0.229517 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.060628D+00 + MO Center= 2.2D-01, -7.1D-01, 2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.490683 6 Cl s 34 0.415489 6 Cl s + 26 -0.393632 6 Cl s 6 0.335721 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.303126D-01 + MO Center= -6.7D-02, 1.3D-01, -1.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564519 1 C s 34 -0.342181 6 Cl s + 30 -0.305452 6 Cl s 26 0.255052 6 Cl s + 2 0.191679 1 C s 1 -0.184240 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.339174D-01 + MO Center= -1.7D-01, 7.5D-01, -1.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.312301 1 C pz 9 0.252827 1 C pz + 19 0.250999 3 H s 4 0.215785 1 C py + 8 0.173285 1 C py 3 0.161108 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.148790D-01 + MO Center= -3.1D-01, 4.9D-01, -4.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.338728 1 C px 7 0.261763 1 C px + 21 0.227623 4 H s 23 -0.220913 5 H s + 5 -0.203227 1 C pz 22 0.163114 4 H s + 24 -0.159472 5 H s 9 -0.158476 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.576442D-01 + MO Center= 2.6D-01, -7.9D-01, 2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.460926 6 Cl py 36 0.398517 6 Cl py + 28 -0.218321 6 Cl py 8 -0.187027 1 C py + 4 -0.163895 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.281868D-01 + MO Center= 4.1D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.503478 6 Cl pz 37 0.471413 6 Cl pz + 29 -0.234767 6 Cl pz 32 0.215112 6 Cl py + 31 0.200245 6 Cl px 36 0.200451 6 Cl py + 35 0.187285 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.265177D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.525372 6 Cl px 35 0.492054 6 Cl px + 27 -0.244771 6 Cl px 33 -0.241610 6 Cl pz + 37 -0.226817 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.475986D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.587192 2 F px 12 0.465345 2 F px + 18 -0.261050 2 F pz 14 -0.207163 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.468190D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.535418 2 F pz 14 0.422910 2 F pz + 16 0.259468 2 F px 17 -0.245108 2 F py + 12 0.205197 2 F px 13 -0.197628 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.314441D-01 + MO Center= 2.3D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.545277 2 F py 13 0.444530 2 F py + 20 -0.336595 3 H s 6 0.312776 1 C s + 18 0.230493 2 F pz 14 0.188310 2 F pz + 9 0.178492 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.290423D-01 + MO Center= -5.0D-02, 9.4D-02, -9.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.763407 1 C py 36 0.551571 6 Cl py + 6 -0.439089 1 C s 4 0.340540 1 C py + 34 0.309650 6 Cl s 9 -0.275446 1 C pz + 32 0.265823 6 Cl py 7 -0.255765 1 C px + 37 -0.211254 6 Cl pz 35 -0.186881 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.038447D-01 + MO Center= -4.9D-01, 4.4D-01, -7.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.045172 1 C s 24 -1.386142 5 H s + 22 -1.378301 4 H s 9 -0.639236 1 C pz + 7 -0.346231 1 C px 20 -0.180917 3 H s + 8 -0.161295 1 C py 30 0.158304 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.436598D-01 + MO Center= -4.8D-01, 4.6D-01, -7.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.543404 4 H s 24 -1.534619 5 H s + 7 -1.258014 1 C px 9 0.722959 1 C pz + 3 -0.249492 1 C px 8 -0.165431 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.881979D-01 + MO Center= 1.1D-01, 1.2D+00, 4.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.483544 3 H s 6 -1.220701 1 C s + 9 -1.135661 1 C pz 8 -0.926135 1 C py + 7 -0.533292 1 C px 24 -0.392933 5 H s + 22 -0.375391 4 H s 15 -0.294487 2 F s + 17 0.295685 2 F py 5 -0.180128 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.282564D-01 + MO Center= 5.3D-01, -1.6D+00, 5.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.699390 6 Cl s 34 -1.650838 6 Cl s + 32 -0.426017 6 Cl py 26 -0.388849 6 Cl s + 36 0.316160 6 Cl py 6 -0.227950 1 C s + 8 -0.184906 1 C py 33 0.175453 6 Cl pz + 31 0.157991 6 Cl px 20 0.155514 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.061449D-01 + MO Center= 2.8D-01, -8.7D-01, 3.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.897295 6 Cl pz 37 -0.782525 6 Cl pz + 32 0.566739 6 Cl py 36 -0.549640 6 Cl py + 9 -0.439639 1 C pz 8 -0.378925 1 C py + 31 0.304294 6 Cl px 19 0.302234 3 H s + 29 -0.261078 6 Cl pz 35 -0.255009 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.126437D-01 + MO Center= 3.4D-01, -9.5D-01, 3.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.013859 6 Cl px 35 -0.917331 6 Cl px + 33 -0.469322 6 Cl pz 37 0.431301 6 Cl pz + 7 -0.405817 1 C px 27 -0.293792 6 Cl px + 23 -0.231202 5 H s 3 0.216607 1 C px + 21 0.215055 4 H s 32 0.193092 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.748626D-01 + MO Center= 1.4D-01, -5.5D-01, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.129889 6 Cl py 34 1.073970 6 Cl s + 8 0.936256 1 C py 32 -0.785458 6 Cl py + 30 -0.753682 6 Cl s 37 -0.651365 6 Cl pz + 35 -0.525072 6 Cl px 33 0.497453 6 Cl pz + 31 0.395126 6 Cl px 4 -0.384677 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.364034D-01 + MO Center= -6.2D-02, 3.5D-01, -4.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.225067 1 C px 9 -0.701008 1 C pz + 3 -0.631830 1 C px 35 -0.578284 6 Cl px + 23 0.451648 5 H s 21 -0.449353 4 H s + 31 0.425754 6 Cl px 5 0.362155 1 C pz + 37 0.336919 6 Cl pz 33 -0.251151 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.423488D-01 + MO Center= -1.3D-01, 1.1D-01, -2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.258776 1 C pz 7 0.654432 1 C px + 8 0.618077 1 C py 5 -0.610039 1 C pz + 36 -0.506938 6 Cl py 37 -0.496411 6 Cl pz + 19 -0.438904 3 H s 32 0.373402 6 Cl py + 33 0.370187 6 Cl pz 3 -0.322504 1 C px + + + center of mass + -------------- + x = 0.42707088 y = 0.58667617 z = 0.85818285 + + moments of inertia (a.u.) + ------------------ + 850.189849823272 41.172602671340 -19.073301381933 + 41.172602671340 86.088378007176 -105.637063620688 + -19.073301381933 -105.637063620688 807.319168007335 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.58 1.99 0.40 1.50 1.21 1.48 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.68 0.47 0.20 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.95 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.077716 0.000000 13.279094 + 1 0 1 0 -3.076987 0.000000 20.662696 + 1 0 0 1 -2.603795 0.000000 27.062974 + + 2 2 0 0 -19.648942 0.000000 19.663724 + 2 1 1 0 -1.376885 0.000000 -12.638298 + 2 1 0 1 -1.184300 0.000000 21.619568 + 2 0 2 0 -49.256861 0.000000 390.158884 + 2 0 1 1 -9.317278 0.000000 64.853061 + 2 0 0 2 -23.287582 0.000000 58.366331 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.434645 1.155174 -0.562418 0.006284 0.082446 0.036687 + 2 F 0.460004 5.563010 2.065115 -0.002996 0.005358 -0.001010 + 3 H 0.159352 2.391235 0.755313 -0.015817 -0.056971 -0.042680 + 4 H 0.532379 1.063899 -2.324757 0.003316 -0.014003 0.004797 + 5 H -2.385460 0.675277 -0.664207 0.007259 -0.006315 0.001783 + 6 Cl 0.790627 -2.380344 0.828535 0.001954 -0.010515 0.000423 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.64129032072071 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46232017 1.01650804 -0.64024613 2.000 + 2 0.62113571 5.65110379 2.36703020 1.720 + 3 0.06035900 2.45726814 0.60683079 1.300 + 4 0.49362600 0.95736118 -2.42020991 1.300 + 5 -2.42979822 0.57468789 -0.76641620 1.300 + 6 0.83925419 -2.18867761 0.95059221 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 112 + molecular surface = 105.560 angstrom**2 + molecular volume = 65.000 angstrom**3 + G(cav/disp) = 1.388 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -30338,7 +24597,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 66.0s + Starting SCF solution at 66.1s @@ -30352,2520 +24611,280 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.917D+04 #integrals = 1.726D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6633592248 2.02D-02 5.30D-03 64.9 - 2 -595.6633993045 4.51D-04 2.58D-04 64.9 - 3 -595.6633996302 7.46D-05 3.66D-05 65.0 - 4 -595.6633997047 1.11D-05 4.60D-06 65.1 - 5 -595.6633995961 1.75D-06 9.69D-07 65.2 - 6 -595.6633997196 6.56D-07 3.12D-07 65.2 + 1 -595.6499772693 1.41D-02 6.09D-03 66.1 + 2 -595.6499948181 5.58D-04 4.84D-04 66.2 + 3 -595.6499949141 1.21D-04 1.08D-04 66.4 + 4 -595.6499949181 2.67D-05 2.37D-05 66.7 + 5 -595.6499949186 5.85D-06 5.20D-06 66.8 + 6 -595.6499949226 1.29D-06 1.15D-06 67.0 + 7 -595.6499949195 2.83D-07 2.46D-07 67.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6633997196 - (electrostatic) solvation energy = 595.6633997196 (******** kcal/mol) + sol phase energy = -595.6499949195 + (electrostatic) solvation energy = 595.6499949195 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.663399719579 - One-electron energy = -1000.237925125852 - Two-electron energy = 317.947393965501 - Nuclear repulsion energy = 80.121086810738 - COSMO energy = 6.506044630035 + Total SCF energy = -595.649994919472 + One-electron energy = -1002.937761571684 + Two-electron energy = 319.268875674198 + Nuclear repulsion energy = 81.521202154535 + COSMO energy = 6.497688823479 - Time for solution = 0.5s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -103.9822 - 2 -25.9977 - 3 -11.2417 - 4 -10.3711 - 5 -7.8341 - 6 -7.8337 - 7 -7.8337 - 8 -1.3887 - 9 -0.9726 - 10 -0.9323 - 11 -0.6522 - 12 -0.6078 - 13 -0.4836 - 14 -0.4834 - 15 -0.4566 - 16 -0.3704 - 17 -0.3699 - 18 -0.3600 - 19 0.1643 - 20 0.3073 - 21 0.3538 - 22 0.3867 - 23 0.7398 - 24 0.8466 - 25 0.8546 - 26 0.9152 - 27 0.9360 - 28 0.9430 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.388665D+00 - MO Center= -9.1D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.803110 2 F s 10 -0.250680 2 F s - 11 0.237484 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.725913D-01 - MO Center= 6.5D-02, -2.4D-01, 4.2D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.422696 1 C s 30 0.376631 6 Cl s - 34 0.361466 6 Cl s 26 -0.311017 6 Cl s - 2 0.166411 1 C s 1 -0.151382 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.323442D-01 - MO Center= 1.1D-01, -4.5D-01, 7.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -0.434256 6 Cl s 6 0.414015 1 C s - 30 -0.408187 6 Cl s 26 0.346379 6 Cl s - 2 0.161067 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.521775D-01 - MO Center= -1.2D-01, 1.1D+00, 1.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.336780 1 C pz 19 0.243470 3 H s - 9 0.235623 1 C pz 3 0.187912 1 C px - 17 -0.154265 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.078019D-01 - MO Center= -2.6D-01, 9.4D-01, -2.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.337048 1 C px 7 0.264780 1 C px - 21 0.223078 4 H s 23 -0.220396 5 H s - 5 -0.199715 1 C pz 22 0.159710 4 H s - 9 -0.156828 1 C pz 24 -0.157277 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.836134D-01 - MO Center= -1.1D-01, 2.6D+00, 4.1D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.555179 2 F px 12 0.470285 2 F px - 18 -0.236399 2 F pz 14 -0.200145 2 F pz - - Vector 14 Occ=2.000000D+00 E=-4.834247D-01 - MO Center= -8.9D-02, 2.6D+00, 4.2D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.543836 2 F pz 14 0.461177 2 F pz - 16 0.230892 2 F px 12 0.195931 2 F px - 6 -0.161089 1 C s - - Vector 15 Occ=2.000000D+00 E=-4.565727D-01 - MO Center= -5.3D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.496462 2 F py 13 0.413035 2 F py - 8 -0.199347 1 C py 32 0.160513 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.703621D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.538257 6 Cl pz 33 0.514956 6 Cl pz - 29 -0.245913 6 Cl pz 35 0.213273 6 Cl px - 31 0.203894 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.698993D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.534164 6 Cl px 31 0.511791 6 Cl px - 27 -0.244301 6 Cl px 37 -0.214192 6 Cl pz - 33 -0.205203 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.599600D-01 - MO Center= 2.8D-01, -1.1D+00, 2.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.555956 6 Cl py 32 0.521089 6 Cl py - 28 -0.249285 6 Cl py 17 -0.207974 2 F py - 13 -0.165372 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.642893D-01 - MO Center= -1.9D-01, 1.3D+00, -6.9D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.650318 1 C py 4 0.416022 1 C py - 17 0.343778 2 F py 15 -0.242831 2 F s - 13 0.226134 2 F py 6 0.181044 1 C s - 7 -0.177907 1 C px 18 0.171313 2 F pz - 36 0.162896 6 Cl py 9 -0.158359 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.072655D-01 - MO Center= -3.2D-01, 6.8D-01, -4.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.194422 1 C s 22 -1.307426 4 H s - 24 -1.281560 5 H s 20 -0.630451 3 H s - 8 -0.421843 1 C py 9 -0.315079 1 C pz - 1 -0.153734 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.537692D-01 - MO Center= -4.0D-01, 6.7D-01, -5.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.517672 5 H s 22 1.508495 4 H s - 7 -1.196558 1 C px 9 0.715355 1 C pz - 3 -0.267141 1 C px 8 -0.164243 1 C py - 5 0.158564 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.866854D-01 - MO Center= 2.8D-01, 1.0D+00, 6.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.418430 3 H s 9 -1.371683 1 C pz - 6 -0.909208 1 C s 7 -0.777091 1 C px - 24 -0.639015 5 H s 22 -0.592040 4 H s - 8 -0.355832 1 C py 5 -0.209586 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.398202D-01 - MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.752333 6 Cl s 34 -1.605737 6 Cl s - 26 -0.420162 6 Cl s 6 -0.329488 1 C s - 32 -0.246012 6 Cl py 36 0.239743 6 Cl py - 4 -0.188679 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.466193D-01 - MO Center= 9.1D-02, -8.1D-01, 7.2D-03, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.928900 6 Cl pz 9 0.909050 1 C pz - 37 0.836432 6 Cl pz 7 0.385955 1 C px - 20 -0.360151 3 H s 19 -0.352887 3 H s - 5 -0.341666 1 C pz 31 -0.327272 6 Cl px - 35 0.295493 6 Cl px 29 0.271583 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.545518D-01 - MO Center= 2.4D-01, -9.8D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.984760 6 Cl px 35 -0.894894 6 Cl px - 7 -0.684312 1 C px 33 -0.408679 6 Cl pz - 37 0.371587 6 Cl pz 23 -0.297695 5 H s - 27 -0.287236 6 Cl px 3 0.282072 1 C px - 21 0.259756 4 H s 9 0.228596 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.151578D-01 - MO Center= 2.3D-01, -1.1D+00, 1.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.015591 6 Cl py 36 -0.941279 6 Cl py - 33 -0.362631 6 Cl pz 31 -0.355412 6 Cl px - 37 0.350104 6 Cl pz 35 0.338967 6 Cl px - 6 -0.295405 1 C s 28 -0.293944 6 Cl py - 9 -0.283614 1 C pz 19 0.263310 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.360038D-01 - MO Center= -6.6D-02, 3.1D-02, -1.8D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.039716 1 C pz 7 0.756279 1 C px - 36 -0.507724 6 Cl py 5 -0.502263 1 C pz - 37 -0.499346 6 Cl pz 32 0.496475 6 Cl py - 33 0.489380 6 Cl pz 3 -0.389186 1 C px - 19 -0.335634 3 H s 23 0.330203 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.429602D-01 - MO Center= -4.3D-02, 4.0D-01, 5.0D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.988479 1 C px 9 -0.751572 1 C pz - 3 -0.547382 1 C px 35 -0.518359 6 Cl px - 31 0.499686 6 Cl px 21 -0.449118 4 H s - 5 0.406888 1 C pz 37 0.388415 6 Cl pz - 23 0.384558 5 H s 33 -0.376879 6 Cl pz - - - center of mass - -------------- - x = 0.19016913 y = 0.23228539 z = 0.37755259 - - moments of inertia (a.u.) - ------------------ - 911.889925261258 95.196918131137 -1.461718765655 - 95.196918131137 34.991595494673 -32.823039379488 - -1.461718765655 -32.823039379488 913.922068412457 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.42 1.47 1.09 1.37 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.53 0.17 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.668954 0.000000 5.864399 - 1 0 1 0 0.926116 0.000000 9.202000 - 1 0 0 1 -1.011181 0.000000 11.950306 - - 2 2 0 0 -20.049299 0.000000 13.123356 - 2 1 1 0 2.361495 0.000000 -44.808123 - 2 1 0 1 -0.117457 0.000000 3.183758 - 2 0 2 0 -43.598535 0.000000 435.114290 - 2 0 1 1 -1.360988 0.000000 17.500572 - 2 0 0 2 -20.195883 0.000000 15.527832 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.346232 1.840172 -0.256593 0.026062 -0.037213 0.037742 - 2 F -0.173025 5.183358 0.879603 0.019223 0.036522 0.041761 - 3 H 0.560603 2.028597 1.332301 -0.048180 0.029279 -0.076056 - 4 H 0.679693 1.469980 -1.961487 -0.001993 -0.019853 0.000484 - 5 H -2.214877 1.067018 -0.277422 0.006123 -0.018518 -0.004321 - 6 Cl 0.616094 -3.120874 0.381179 -0.001235 0.009783 0.000392 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66339971957859 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36424272 1.62586925 -0.33643489 2.000 - 2 -0.02255101 5.29091774 1.16527987 1.720 - 3 0.46927696 2.14160347 1.20896009 1.300 - 4 0.64830585 1.37712378 -2.05475992 1.300 - 5 -2.26413945 0.97688509 -0.36929936 1.300 - 6 0.65560689 -2.94414790 0.48383517 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 181 ) 181 - 2 ( 25, 423 ) 423 - 3 ( 8, 68 ) 68 - 4 ( 11, 148 ) 148 - 5 ( 14, 142 ) 142 - 6 ( 28, 483 ) 483 - number of -cosmo- surface points = 107 - molecular surface = 90.522 angstrom**2 - molecular volume = 55.947 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 67.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 67.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.902D+04 #integrals = 1.753D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6312030849 2.48D-02 5.73D-03 65.8 - 2 -595.6312568766 8.27D-04 6.23D-04 65.9 - 3 -595.6312572029 1.38D-04 1.04D-04 66.0 - 4 -595.6312575397 2.52D-05 1.66D-05 66.1 - 5 -595.6312572736 3.71D-06 1.89D-06 66.1 - 6 -595.6312571339 2.45D-06 9.01D-07 66.2 - 7 -595.6312572018 8.59D-07 4.10D-07 66.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6312572018 - (electrostatic) solvation energy = 595.6312572018 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.631257201813 - One-electron energy = -1000.342337615067 - Two-electron energy = 318.131448579741 - Nuclear repulsion energy = 80.109764350523 - COSMO energy = 6.469867482989 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0002 - 2 -25.9152 - 3 -11.2510 - 4 -10.3893 - 5 -7.8524 - 6 -7.8516 - 7 -7.8516 - 8 -1.3227 - 9 -0.9936 - 10 -0.9375 - 11 -0.6596 - 12 -0.6206 - 13 -0.4266 - 14 -0.4263 - 15 -0.4191 - 16 -0.3833 - 17 -0.3828 - 18 -0.3561 - 19 0.1212 - 20 0.3030 - 21 0.3490 - 22 0.4093 - 23 0.7384 - 24 0.8304 - 25 0.8400 - 26 0.9247 - 27 0.9350 - 28 0.9365 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.322745D+00 - MO Center= -1.2D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.813774 2 F s 10 -0.251520 2 F s - 11 0.233740 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.935589D-01 - MO Center= 9.0D-02, -3.9D-01, 5.3D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.406446 1 C s 30 0.403705 6 Cl s - 34 0.374399 6 Cl s 26 -0.330435 6 Cl s - 2 0.159790 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.374864D-01 - MO Center= 7.9D-02, -3.0D-01, 4.9D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.444767 1 C s 34 -0.417559 6 Cl s - 30 -0.387687 6 Cl s 26 0.329099 6 Cl s - 2 0.177479 1 C s 1 -0.157111 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.596169D-01 - MO Center= -1.3D-01, 9.9D-01, -2.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.350210 1 C pz 19 0.255163 3 H s - 9 0.249601 1 C pz 3 0.192938 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.205962D-01 - MO Center= -2.8D-01, 7.6D-01, -3.7D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.350857 1 C px 7 0.258516 1 C px - 21 0.233015 4 H s 23 -0.229458 5 H s - 5 -0.208692 1 C pz 22 0.163737 4 H s - 24 -0.160303 5 H s 9 -0.153786 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.266298D-01 - MO Center= 6.1D-02, 1.4D+00, 4.3D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.413139 2 F pz 14 0.340529 2 F pz - 32 0.275525 6 Cl py 36 0.247692 6 Cl py - 8 -0.215296 1 C py 16 0.199024 2 F px - 12 0.164367 2 F px - - Vector 14 Occ=2.000000D+00 E=-4.263384D-01 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.542807 2 F px 12 0.446487 2 F px - 18 -0.305882 2 F pz 14 -0.251485 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.191222D-01 - MO Center= 3.4D-02, 1.9D+00, 5.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.408825 2 F py 13 0.339248 2 F py - 18 -0.282511 2 F pz 14 -0.233566 2 F pz - 16 -0.232859 2 F px 32 0.214764 6 Cl py - 36 0.214544 6 Cl py 12 -0.192720 2 F px - 20 -0.161017 3 H s 6 0.153320 1 C s - - Vector 16 Occ=2.000000D+00 E=-3.833240D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.523169 6 Cl pz 33 0.511943 6 Cl pz - 29 -0.243271 6 Cl pz 35 0.223516 6 Cl px - 31 0.218318 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.827915D-01 - MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.520349 6 Cl px 31 0.510351 6 Cl px - 27 -0.242355 6 Cl px 37 -0.229250 6 Cl pz - 33 -0.224853 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.560681D-01 - MO Center= 1.8D-01, 4.1D-01, 4.2D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.449391 6 Cl py 32 0.406825 6 Cl py - 17 -0.389462 2 F py 13 -0.312153 2 F py - 28 -0.194967 6 Cl py 18 -0.170844 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.212349D-01 - MO Center= -1.6D-01, 9.3D-01, -9.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.674371 1 C py 4 0.428221 1 C py - 36 0.260346 6 Cl py 17 0.231294 2 F py - 32 0.176268 6 Cl py 7 -0.166606 1 C px - 13 0.157650 2 F py 18 0.154104 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.029852D-01 - MO Center= -3.8D-01, 6.1D-01, -6.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.137962 1 C s 22 -1.360696 4 H s - 24 -1.325757 5 H s 9 -0.450118 1 C pz - 20 -0.410169 3 H s 8 -0.314111 1 C py - 7 -0.197471 1 C px 1 -0.151865 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.489726D-01 - MO Center= -4.4D-01, 6.2D-01, -6.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.552478 5 H s 22 1.528123 4 H s - 7 -1.226153 1 C px 9 0.718686 1 C pz - 3 -0.264171 1 C px 8 -0.167427 1 C py - 5 0.154527 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.093470D-01 - MO Center= 2.9D-01, 1.1D+00, 7.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.566653 3 H s 9 -1.366871 1 C pz - 6 -1.117291 1 C s 7 -0.750287 1 C px - 24 -0.550950 5 H s 22 -0.510889 4 H s - 8 -0.479940 1 C py 5 -0.193177 1 C pz - 15 -0.172620 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.383558D-01 - MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744490 6 Cl s 34 -1.610057 6 Cl s - 26 -0.415113 6 Cl s 32 -0.309251 6 Cl py - 6 -0.291692 1 C s 36 0.285286 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.303560D-01 - MO Center= 1.1D-01, -7.8D-01, 4.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.895763 6 Cl pz 9 0.861688 1 C pz - 37 0.792214 6 Cl pz 7 0.370842 1 C px - 19 -0.357047 3 H s 31 -0.344642 6 Cl px - 5 -0.341799 1 C pz 20 -0.325745 3 H s - 32 -0.315312 6 Cl py 35 0.304595 6 Cl px - - Vector 25 Occ=0.000000D+00 E= 8.400485D-01 - MO Center= 2.4D-01, -8.6D-01, 1.7D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.950821 6 Cl px 35 -0.853039 6 Cl px - 7 -0.694397 1 C px 33 -0.427681 6 Cl pz - 37 0.384773 6 Cl pz 3 0.302646 1 C px - 23 -0.298559 5 H s 9 0.278974 1 C pz - 27 -0.277756 6 Cl px 21 0.274068 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.246901D-01 - MO Center= 2.4D-01, -1.1D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.056246 6 Cl py 32 1.039101 6 Cl py - 34 -0.420655 6 Cl s 30 0.398193 6 Cl s - 35 0.384820 6 Cl px 31 -0.377303 6 Cl px - 37 0.359282 6 Cl pz 33 -0.353067 6 Cl pz - 8 -0.321519 1 C py 28 -0.295776 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.350354D-01 - MO Center= 5.0D-02, 1.5D-01, -1.3D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.240095 1 C px 3 -0.648044 1 C px - 35 -0.612762 6 Cl px 31 0.575561 6 Cl px - 23 0.485201 5 H s 9 0.403392 1 C pz - 36 -0.400900 6 Cl py 32 0.360662 6 Cl py - 19 -0.238600 3 H s 8 0.217265 1 C py - - Vector 28 Occ=0.000000D+00 E= 9.364544D-01 - MO Center= -1.5D-01, 1.3D-01, 8.5D-03, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.277913 1 C pz 37 -0.674389 6 Cl pz - 5 -0.643462 1 C pz 33 0.636003 6 Cl pz - 21 0.473056 4 H s 7 -0.321283 1 C px - 19 -0.247567 3 H s 35 0.234995 6 Cl px - 36 -0.223559 6 Cl py 31 -0.212326 6 Cl px - - - center of mass - -------------- - x = 0.24598879 y = 0.31318307 z = 0.48985985 - - moments of inertia (a.u.) - ------------------ - 892.050014439226 82.501809798546 -3.822143851968 - 82.501809798546 42.921558382682 -49.565954968501 - -3.822143851968 -49.565954968501 885.667199587175 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.35 1.99 0.44 1.45 1.11 1.36 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 - 3 H 1 0.67 0.51 0.16 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.796174 0.000000 7.610345 - 1 0 1 0 -0.230336 0.000000 11.818573 - 1 0 0 1 -1.489326 0.000000 15.479008 - - 2 2 0 0 -19.776896 0.000000 13.874409 - 2 1 1 0 1.715108 0.000000 -37.754570 - 2 1 0 1 -0.251419 0.000000 5.962625 - 2 0 2 0 -46.258882 0.000000 422.598357 - 2 0 1 1 -3.179483 0.000000 27.389097 - 2 0 0 2 -20.571092 0.000000 22.699670 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.364243 1.625869 -0.336435 0.026396 0.022427 0.052324 - 2 F -0.022551 5.290918 1.165280 0.011995 0.014733 0.024643 - 3 H 0.469277 2.141603 1.208960 -0.045756 -0.007765 -0.081115 - 4 H 0.648306 1.377124 -2.054760 -0.002705 -0.016915 0.005165 - 5 H -2.264139 0.976885 -0.369299 0.010274 -0.015421 -0.002081 - 6 Cl 0.655607 -2.944148 0.483835 -0.000204 0.002941 0.001064 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63125720181313 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.37932900 1.42697589 -0.40733051 2.000 - 2 0.13221530 5.38377153 1.45543108 1.720 - 3 0.36893108 2.25209622 1.06997063 1.300 - 4 0.61358270 1.27960833 -2.14567955 1.300 - 5 -2.30788375 0.88351489 -0.46298185 1.300 - 6 0.69474018 -2.75771543 0.58817115 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 185 ) 185 - 2 ( 26, 444 ) 444 - 3 ( 7, 41 ) 41 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 108 - molecular surface = 90.599 angstrom**2 - molecular volume = 56.059 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 68.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 68.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.770D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6258427513 3.65D-02 1.15D-02 66.9 - 2 -595.6259799978 1.96D-03 1.23D-03 67.0 - 3 -595.6259821428 3.70D-04 2.38D-04 67.0 - 4 -595.6259826894 6.95D-05 4.55D-05 67.1 - 5 -595.6259828405 1.30D-05 8.38D-06 67.2 - 6 -595.6259828959 2.63D-06 1.07D-06 67.3 - 7 -595.6259827046 1.51D-06 7.22D-07 67.3 - 8 -595.6259827897 3.70D-07 1.83D-07 67.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6259827897 - (electrostatic) solvation energy = 595.6259827897 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.625982789724 - One-electron energy = -1001.171761270586 - Two-electron energy = 318.593542912505 - Nuclear repulsion energy = 80.531696538405 - COSMO energy = 6.420539029952 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0262 - 2 -25.8491 - 3 -11.2452 - 4 -10.4156 - 5 -7.8789 - 6 -7.8774 - 7 -7.8774 - 8 -1.2722 - 9 -1.0172 - 10 -0.9374 - 11 -0.6523 - 12 -0.6221 - 13 -0.4246 - 14 -0.4020 - 15 -0.4008 - 16 -0.3775 - 17 -0.3728 - 18 -0.3438 - 19 0.1112 - 20 0.3024 - 21 0.3472 - 22 0.4477 - 23 0.7346 - 24 0.8172 - 25 0.8272 - 26 0.9116 - 27 0.9349 - 28 0.9404 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.272231D+00 - MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820226 2 F s 10 -0.251914 2 F s - 11 0.230336 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.017187D+00 - MO Center= 1.6D-01, -6.4D-01, 1.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.454931 6 Cl s 34 0.409299 6 Cl s - 26 -0.369475 6 Cl s 6 0.362508 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.373515D-01 - MO Center= 3.4D-03, -1.5D-02, -2.3D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.507759 1 C s 34 -0.371552 6 Cl s - 30 -0.338407 6 Cl s 26 0.286646 6 Cl s - 2 0.194513 1 C s 1 -0.175044 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.522836D-01 - MO Center= -1.4D-01, 9.0D-01, -5.6D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.343905 1 C pz 9 0.257073 1 C pz - 19 0.255092 3 H s 3 0.186364 1 C px - 4 0.156997 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.220673D-01 - MO Center= -2.9D-01, 6.6D-01, -4.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349348 1 C px 7 0.257469 1 C px - 21 0.233547 4 H s 23 -0.228437 5 H s - 5 -0.209683 1 C pz 22 0.163358 4 H s - 24 -0.160094 5 H s 9 -0.155215 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.246077D-01 - MO Center= 2.4D-01, -5.6D-01, 2.8D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.462975 6 Cl py 36 0.437611 6 Cl py - 28 -0.220371 6 Cl py 8 -0.176270 1 C py - 17 0.168202 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.020368D-01 - MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.493850 6 Cl pz 37 0.486851 6 Cl pz - 31 0.261721 6 Cl px 35 0.258110 6 Cl px - 29 -0.232940 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.008378D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.497034 6 Cl px 35 0.489781 6 Cl px - 33 -0.275044 6 Cl pz 37 -0.271006 6 Cl pz - 27 -0.234257 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.775228D-01 - MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 5.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548342 2 F px 12 0.440065 2 F px - 18 -0.316933 2 F pz 14 -0.254367 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.728286D-01 - MO Center= 7.6D-02, 2.7D+00, 7.5D-01, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.476864 2 F pz 14 0.381159 2 F pz - 16 0.310718 2 F px 20 0.251165 3 H s - 12 0.249861 2 F px 17 -0.243738 2 F py - 13 -0.205181 2 F py 6 -0.198472 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.437924D-01 - MO Center= 1.1D-01, 2.0D+00, 6.6D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.515536 2 F py 13 0.414622 2 F py - 36 -0.266210 6 Cl py 18 0.231485 2 F pz - 32 -0.229296 6 Cl py 6 0.197512 1 C s - 14 0.182704 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.111564D-01 - MO Center= -1.2D-01, 5.3D-01, -1.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.723867 1 C py 4 0.409223 1 C py - 36 0.379699 6 Cl py 32 0.225201 6 Cl py - 7 -0.184498 1 C px 9 -0.155574 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.023631D-01 - MO Center= -4.4D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.095050 1 C s 22 -1.368352 4 H s - 24 -1.368947 5 H s 9 -0.540588 1 C pz - 7 -0.280435 1 C px 20 -0.276901 3 H s - 8 -0.225413 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.472287D-01 - MO Center= -4.5D-01, 5.7D-01, -6.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.548964 4 H s 24 -1.550226 5 H s - 7 -1.245036 1 C px 9 0.724042 1 C pz - 3 -0.258537 1 C px 8 -0.166336 1 C py - 5 0.150783 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.477141D-01 - MO Center= 2.5D-01, 1.2D+00, 6.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.640537 3 H s 9 -1.324161 1 C pz - 6 -1.255827 1 C s 7 -0.687390 1 C px - 8 -0.682082 1 C py 24 -0.475635 5 H s - 22 -0.448101 4 H s 15 -0.291586 2 F s - 17 0.258589 2 F py 5 -0.184297 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.345858D-01 - MO Center= 4.5D-01, -1.7D+00, 3.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.728692 6 Cl s 34 -1.619862 6 Cl s - 26 -0.405854 6 Cl s 32 -0.369513 6 Cl py - 36 0.316045 6 Cl py 6 -0.259184 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.172060D-01 - MO Center= 1.8D-01, -8.4D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.890607 6 Cl pz 37 -0.779125 6 Cl pz - 9 -0.698162 1 C pz 32 0.402438 6 Cl py - 36 -0.373128 6 Cl py 31 0.365990 6 Cl px - 19 0.341922 3 H s 8 -0.338738 1 C py - 35 -0.316954 6 Cl px 5 0.300660 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.272138D-01 - MO Center= 2.7D-01, -9.1D-01, 2.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.960874 6 Cl px 35 -0.859823 6 Cl px - 7 -0.595748 1 C px 33 -0.466877 6 Cl pz - 37 0.420159 6 Cl pz 27 -0.280193 6 Cl px - 3 0.275873 1 C px 9 0.274049 1 C pz - 23 -0.271535 5 H s 21 0.259967 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.115557D-01 - MO Center= 1.6D-01, -7.7D-01, 9.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.151559 6 Cl py 32 -0.984715 6 Cl py - 34 0.724804 6 Cl s 8 0.615802 1 C py - 30 -0.599184 6 Cl s 35 -0.387779 6 Cl px - 37 -0.375679 6 Cl pz 31 0.343580 6 Cl px - 33 0.336801 6 Cl pz 28 0.275199 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.349306D-01 - MO Center= 2.3D-02, 2.8D-01, 9.0D-03, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.239237 1 C px 3 -0.640303 1 C px - 35 -0.638356 6 Cl px 31 0.554395 6 Cl px - 9 -0.485164 1 C pz 23 0.456292 5 H s - 21 -0.377107 4 H s 37 0.274999 6 Cl pz - 5 0.258560 1 C pz 33 -0.239462 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.404450D-01 - MO Center= -1.3D-01, 5.0D-02, -1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.316358 1 C pz 37 -0.668663 6 Cl pz - 5 -0.652065 1 C pz 33 0.590055 6 Cl pz - 7 0.510411 1 C px 19 -0.404426 3 H s - 8 0.347132 1 C py 21 0.289463 4 H s - 20 -0.279344 3 H s 36 -0.273297 6 Cl py - - - center of mass - -------------- - x = 0.30320678 y = 0.39747933 z = 0.60558624 - - moments of inertia (a.u.) - ------------------ - 872.731037488350 68.709806433565 -7.279121330564 - 68.709806433565 53.519740725799 -67.813681779518 - -7.279121330564 -67.813681779518 856.169277532321 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.41 1.99 0.44 1.46 1.15 1.37 - 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.66 0.49 0.16 - 4 H 1 0.71 0.48 0.23 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.72 2.00 1.96 5.91 1.07 2.94 0.96 2.89 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.889852 0.000000 9.399177 - 1 0 1 0 -1.495124 0.000000 14.549856 - 1 0 0 1 -1.936715 0.000000 19.115115 - - 2 2 0 0 -19.609773 0.000000 15.064879 - 2 1 1 0 0.699953 0.000000 -29.834670 - 2 1 0 1 -0.472272 0.000000 9.752292 - 2 0 2 0 -48.127005 0.000000 409.857363 - 2 0 1 1 -5.430179 0.000000 38.714720 - 2 0 0 2 -21.282589 0.000000 31.904226 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.379329 1.426976 -0.407331 0.020399 0.070560 0.052766 - 2 F 0.132215 5.383772 1.455431 0.003159 0.004175 0.007185 - 3 H 0.368931 2.252096 1.069971 -0.033834 -0.042378 -0.069673 - 4 H 0.613583 1.279608 -2.145680 -0.001709 -0.011899 0.007316 - 5 H -2.307884 0.883515 -0.462982 0.010334 -0.011181 0.000477 - 6 Cl 0.694740 -2.757715 0.588171 0.001650 -0.009276 0.001929 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.62598278972428 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.39980730 1.26292498 -0.47968985 2.000 - 2 0.29467021 5.46827159 1.75729772 1.720 - 3 0.26462723 2.34308091 0.91885192 1.300 - 4 0.57490535 1.17432591 -2.23820919 1.300 - 5 -2.35089708 0.78359324 -0.56345960 1.300 - 6 0.73875811 -2.56394519 0.70278995 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 183 ) 183 - 2 ( 28, 462 ) 462 - 3 ( 5, 27 ) 27 - 4 ( 13, 152 ) 152 - 5 ( 14, 149 ) 149 - 6 ( 27, 462 ) 462 - number of -cosmo- surface points = 109 - molecular surface = 90.216 angstrom**2 - molecular volume = 55.735 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 69.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 69.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.878D+04 #integrals = 1.764D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6340633266 3.89D-02 1.36D-02 68.0 - 2 -595.6342177664 2.23D-03 1.72D-03 68.1 - 3 -595.6342212716 4.76D-04 3.97D-04 68.2 - 4 -595.6342214467 1.03D-04 8.72D-05 68.3 - 5 -595.6342215070 2.24D-05 1.88D-05 68.4 - 6 -595.6342215276 4.67D-06 3.95D-06 68.4 - 7 -595.6342215297 7.67D-07 5.79D-07 68.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6342215297 - (electrostatic) solvation energy = 595.6342215297 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634221529725 - One-electron energy = -1002.145149137362 - Two-electron energy = 319.044169961256 - Nuclear repulsion energy = 81.062757552022 - COSMO energy = 6.404000094359 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0488 - 2 -25.8190 - 3 -11.2335 - 4 -10.4389 - 5 -7.9023 - 6 -7.9002 - 7 -7.9002 - 8 -1.2468 - 9 -1.0407 - 10 -0.9310 - 11 -0.6372 - 12 -0.6151 - 13 -0.4410 - 14 -0.4177 - 15 -0.4161 - 16 -0.3542 - 17 -0.3521 - 18 -0.3334 - 19 0.1204 - 20 0.3042 - 21 0.3466 - 22 0.4838 - 23 0.7312 - 24 0.8100 - 25 0.8190 - 26 0.8899 - 27 0.9387 - 28 0.9455 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.246781D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.823220 2 F s 10 -0.252381 2 F s - 11 0.229476 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.040682D+00 - MO Center= 2.1D-01, -7.5D-01, 1.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.484756 6 Cl s 34 0.422537 6 Cl s - 26 -0.390927 6 Cl s 6 0.335072 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.310365D-01 - MO Center= -5.0D-02, 1.2D-01, -9.0D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.552260 1 C s 34 -0.343279 6 Cl s - 30 -0.306869 6 Cl s 26 0.258391 6 Cl s - 2 0.196146 1 C s 1 -0.183695 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.371579D-01 - MO Center= -1.5D-01, 8.3D-01, -9.1D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.327655 1 C pz 9 0.260146 1 C pz - 19 0.251722 3 H s 4 0.189960 1 C py - 3 0.172522 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.150885D-01 - MO Center= -3.0D-01, 5.6D-01, -4.5D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.343186 1 C px 7 0.259437 1 C px - 21 0.230574 4 H s 23 -0.224826 5 H s - 5 -0.205554 1 C pz 22 0.166084 4 H s - 24 -0.160898 5 H s 9 -0.155501 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.410382D-01 - MO Center= 2.6D-01, -8.2D-01, 2.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.478513 6 Cl py 36 0.434958 6 Cl py - 28 -0.227271 6 Cl py 8 -0.177093 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.177366D-01 - MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.490753 6 Cl pz 37 0.468558 6 Cl pz - 31 0.264595 6 Cl px 35 0.252855 6 Cl px - 29 -0.229895 6 Cl pz 32 0.151870 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.160687D-01 - MO Center= 3.7D-01, -1.3D+00, 3.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.500650 6 Cl px 35 0.477979 6 Cl px - 33 -0.287164 6 Cl pz 37 -0.273952 6 Cl pz - 27 -0.234288 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.542243D-01 - MO Center= 1.5D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.561235 2 F px 12 0.446023 2 F px - 18 -0.305396 2 F pz 14 -0.242856 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.520712D-01 - MO Center= 1.6D-01, 2.9D+00, 9.2D-01, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.518850 2 F pz 14 0.409579 2 F pz - 16 0.309040 2 F px 12 0.245094 2 F px - 17 -0.202333 2 F py 13 -0.168731 2 F py - 20 0.168368 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.334136D-01 - MO Center= 1.5D-01, 2.5D+00, 8.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.551117 2 F py 13 0.448132 2 F py - 6 0.287494 1 C s 20 -0.267158 3 H s - 18 0.209046 2 F pz 9 0.179976 1 C pz - 14 0.168442 2 F pz 36 -0.151074 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.203873D-01 - MO Center= -7.7D-02, 2.4D-01, -1.1D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.759477 1 C py 36 0.487687 6 Cl py - 4 0.372912 1 C py 6 -0.287603 1 C s - 32 0.256180 6 Cl py 34 0.232911 6 Cl s - 7 -0.217695 1 C px 9 -0.207024 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.041523D-01 - MO Center= -4.5D-01, 5.0D-01, -7.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.056037 1 C s 22 -1.387427 4 H s - 24 -1.367161 5 H s 9 -0.613781 1 C pz - 7 -0.317983 1 C px 20 -0.203912 3 H s - 8 -0.168406 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.465534D-01 - MO Center= -4.7D-01, 5.2D-01, -7.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.550516 5 H s 22 1.533021 4 H s - 7 -1.254633 1 C px 9 0.719982 1 C pz - 3 -0.253645 1 C px 8 -0.165891 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.837713D-01 - MO Center= 1.8D-01, 1.2D+00, 5.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.592922 3 H s 6 -1.274964 1 C s - 9 -1.230812 1 C pz 8 -0.852191 1 C py - 7 -0.604745 1 C px 24 -0.416022 5 H s - 22 -0.392979 4 H s 15 -0.334830 2 F s - 17 0.316030 2 F py 5 -0.181865 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.311993D-01 - MO Center= 4.9D-01, -1.7D+00, 4.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.710682 6 Cl s 34 -1.634945 6 Cl s - 32 -0.412496 6 Cl py 26 -0.395675 6 Cl s - 36 0.325155 6 Cl py 6 -0.238311 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.100477D-01 - MO Center= 2.5D-01, -8.8D-01, 2.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.883667 6 Cl pz 37 -0.770005 6 Cl pz - 9 -0.518750 1 C pz 32 0.498533 6 Cl py - 36 -0.481743 6 Cl py 31 0.378648 6 Cl px - 8 -0.368983 1 C py 35 -0.323166 6 Cl px - 19 0.317729 3 H s 29 -0.257942 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.190132D-01 - MO Center= 3.0D-01, -9.7D-01, 2.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.982837 6 Cl px 35 -0.885726 6 Cl px - 33 -0.507469 6 Cl pz 7 -0.465444 1 C px - 37 0.460635 6 Cl pz 27 -0.285526 6 Cl px - 23 -0.239763 5 H s 9 0.235709 1 C pz - 21 0.236104 4 H s 3 0.234327 1 C px - - Vector 26 Occ=0.000000D+00 E= 8.898695D-01 - MO Center= 1.3D-01, -5.9D-01, 8.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.149492 6 Cl py 34 0.942012 6 Cl s - 32 -0.864117 6 Cl py 8 0.829165 1 C py - 30 -0.703751 6 Cl s 37 -0.523404 6 Cl pz - 35 -0.461040 6 Cl px 33 0.428486 6 Cl pz - 31 0.370743 6 Cl px 4 -0.355615 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.387394D-01 - MO Center= -1.6D-02, 3.4D-01, -1.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.252359 1 C px 3 -0.645274 1 C px - 35 -0.598982 6 Cl px 9 -0.591449 1 C pz - 31 0.473151 6 Cl px 23 0.462133 5 H s - 21 -0.417015 4 H s 5 0.308536 1 C pz - 37 0.303035 6 Cl pz 33 -0.241387 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.455353D-01 - MO Center= -1.4D-01, 9.9D-02, -2.0D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.308843 1 C pz 5 -0.652547 1 C pz - 37 -0.588867 6 Cl pz 7 0.576061 1 C px - 8 0.490209 1 C py 33 0.472324 6 Cl pz - 19 -0.418655 3 H s 36 -0.385947 6 Cl py - 3 -0.296483 1 C px 32 0.297916 6 Cl py - - - center of mass - -------------- - x = 0.36397509 y = 0.48876065 z = 0.72919618 - - moments of inertia (a.u.) - ------------------ - 856.406309249029 54.506513132285 -12.267208219777 - 54.506513132285 67.723515294665 -86.769627118747 - -12.267208219777 -86.769627118747 827.655619255791 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.51 1.99 0.41 1.48 1.19 1.43 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.66 0.47 0.18 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.57 2.00 1.96 5.91 1.08 2.95 0.93 2.74 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.967389 0.000000 11.300711 - 1 0 1 0 -2.440285 0.000000 17.505926 - 1 0 0 1 -2.269919 0.000000 23.002153 - - 2 2 0 0 -19.586385 0.000000 16.945791 - 2 1 1 0 -0.376105 0.000000 -21.274807 - 2 1 0 1 -0.784408 0.000000 14.918401 - 2 0 2 0 -48.703026 0.000000 397.925766 - 2 0 1 1 -7.435443 0.000000 51.300038 - 2 0 0 2 -22.223646 0.000000 43.741361 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.399807 1.262925 -0.479690 0.010001 0.081643 0.035780 - 2 F 0.294670 5.468272 1.757298 -0.000578 0.004674 0.000580 - 3 H 0.264627 2.343081 0.918852 -0.021869 -0.053882 -0.051851 - 4 H 0.574905 1.174326 -2.238209 -0.000645 -0.007776 0.005879 - 5 H -2.350897 0.783593 -0.563460 0.010278 -0.010131 0.006556 - 6 Cl 0.738758 -2.563945 0.702790 0.002814 -0.014528 0.003056 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.63422152972521 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.42612383 1.12438049 -0.55486952 2.000 - 2 0.45825651 5.55225829 2.06184724 1.720 - 3 0.16061616 2.41566396 0.76613351 1.300 - 4 0.53347124 1.06590242 -2.32717411 1.300 - 5 -2.38968877 0.68051676 -0.67397065 1.300 - 6 0.78572521 -2.37047048 0.82561450 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 190 ) 190 - 2 ( 28, 481 ) 481 - 3 ( 4, 6 ) 6 - 4 ( 14, 160 ) 160 - 5 ( 14, 151 ) 151 - 6 ( 26, 455 ) 455 - number of -cosmo- surface points = 109 - molecular surface = 90.927 angstrom**2 - molecular volume = 56.181 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 70.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 70.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.841D+04 #integrals = 1.751D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6448522338 2.41D-02 9.46D-03 69.1 - 2 -595.6449075413 1.20D-03 9.89D-04 69.2 - 3 -595.6449090828 2.58D-04 2.24D-04 69.3 - 4 -595.6449095277 5.39D-05 4.69D-05 69.4 - 5 -595.6449097219 9.86D-06 8.44D-06 69.4 - 6 -595.6449095310 2.47D-06 1.03D-06 69.5 - 7 -595.6449095955 1.30D-06 6.17D-07 69.6 - 8 -595.6449096448 4.58D-07 3.42D-07 69.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6449096448 - (electrostatic) solvation energy = 595.6449096448 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644909644803 - One-electron energy = -1002.938349499353 - Two-electron energy = 319.359340076031 - Nuclear repulsion energy = 81.504297506807 - COSMO energy = 6.429802271712 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0643 - 2 -25.8119 - 3 -11.2266 - 4 -10.4554 - 5 -7.9189 - 6 -7.9163 - 7 -7.9162 - 8 -1.2388 - 9 -1.0616 - 10 -0.9243 - 11 -0.6245 - 12 -0.6097 - 13 -0.4605 - 14 -0.4279 - 15 -0.4260 - 16 -0.3482 - 17 -0.3476 - 18 -0.3312 - 19 0.1367 - 20 0.3059 - 21 0.3451 - 22 0.4867 - 23 0.7298 - 24 0.8082 - 25 0.8138 - 26 0.8747 - 27 0.9414 - 28 0.9515 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238751D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.825526 2 F s 10 -0.252851 2 F s - 11 0.229652 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.061607D+00 - MO Center= 2.3D-01, -7.3D-01, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496214 6 Cl s 34 0.417889 6 Cl s - 26 -0.397623 6 Cl s 6 0.327770 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.243408D-01 - MO Center= -7.8D-02, 1.5D-01, -1.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.571489 1 C s 34 -0.337006 6 Cl s - 30 -0.297986 6 Cl s 26 0.248809 6 Cl s - 2 0.190802 1 C s 1 -0.185174 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.245339D-01 - MO Center= -1.7D-01, 7.5D-01, -1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.305290 1 C pz 9 0.251978 1 C pz - 19 0.247802 3 H s 4 0.214153 1 C py - 8 0.175571 1 C py 3 0.162596 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.096890D-01 - MO Center= -3.0D-01, 4.7D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.334736 1 C px 7 0.260786 1 C px - 21 0.227928 4 H s 23 -0.217843 5 H s - 5 -0.205347 1 C pz 22 0.165209 4 H s - 9 -0.160956 1 C pz 24 -0.159370 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.604996D-01 - MO Center= 2.6D-01, -7.7D-01, 2.7D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.459196 6 Cl py 36 0.391525 6 Cl py - 28 -0.217376 6 Cl py 8 -0.189531 1 C py - 4 -0.168325 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.279226D-01 - MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.467345 6 Cl pz 37 0.435625 6 Cl pz - 31 0.266867 6 Cl px 35 0.249113 6 Cl px - 32 0.222725 6 Cl py 29 -0.217724 6 Cl pz - 36 0.207906 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.259963D-01 - MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.494262 6 Cl px 35 0.461679 6 Cl px - 33 -0.306277 6 Cl pz 37 -0.285647 6 Cl pz - 27 -0.230071 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.481886D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.633781 2 F px 12 0.502542 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.475532D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.583898 2 F pz 14 0.461886 2 F pz - 17 -0.250725 2 F py 13 -0.201961 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.311959D-01 - MO Center= 2.2D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.542483 2 F py 13 0.442606 2 F py - 20 -0.330583 3 H s 6 0.313192 1 C s - 18 0.230035 2 F pz 14 0.188132 2 F pz - 9 0.182061 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.366656D-01 - MO Center= -3.7D-02, 5.3D-02, -8.0D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771503 1 C py 36 0.573070 6 Cl py - 6 -0.490595 1 C s 4 0.336572 1 C py - 34 0.331009 6 Cl s 9 -0.276963 1 C pz - 32 0.268092 6 Cl py 7 -0.256458 1 C px - 37 -0.221173 6 Cl pz 35 -0.194758 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.058908D-01 - MO Center= -5.1D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.035245 1 C s 24 -1.400516 5 H s - 22 -1.356801 4 H s 9 -0.641948 1 C pz - 7 -0.370624 1 C px 20 -0.187054 3 H s - 30 0.160004 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.451253D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553903 4 H s 24 -1.510408 5 H s - 7 -1.252681 1 C px 9 0.727111 1 C pz - 3 -0.248178 1 C px 8 -0.161533 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.867385D-01 - MO Center= 1.1D-01, 1.2D+00, 4.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.405231 3 H s 6 -1.157981 1 C s - 9 -1.095692 1 C pz 8 -0.921503 1 C py - 7 -0.510365 1 C px 24 -0.381940 5 H s - 22 -0.363310 4 H s 15 -0.300508 2 F s - 17 0.299720 2 F py 5 -0.182344 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.297630D-01 - MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.696417 6 Cl s 34 -1.656632 6 Cl s - 32 -0.433710 6 Cl py 26 -0.386948 6 Cl s - 36 0.313856 6 Cl py 6 -0.207033 1 C s - 8 -0.188613 1 C py 33 0.183777 6 Cl pz - 31 0.157820 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.082124D-01 - MO Center= 3.1D-01, -9.1D-01, 3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.878483 6 Cl pz 37 -0.769801 6 Cl pz - 32 0.587526 6 Cl py 36 -0.575356 6 Cl py - 31 0.373626 6 Cl px 9 -0.367775 1 C pz - 8 -0.344446 1 C py 35 -0.319173 6 Cl px - 19 0.287296 3 H s 29 -0.255276 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.137917D-01 - MO Center= 3.3D-01, -9.7D-01, 3.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.002404 6 Cl px 35 -0.911724 6 Cl px - 33 -0.522564 6 Cl pz 37 0.477406 6 Cl pz - 7 -0.369060 1 C px 27 -0.290199 6 Cl px - 23 -0.220952 5 H s 21 0.216539 4 H s - 3 0.204663 1 C px 9 0.193565 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.747498D-01 - MO Center= 1.5D-01, -5.8D-01, 1.2D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.172929 6 Cl py 34 1.127215 6 Cl s - 8 0.930028 1 C py 32 -0.803686 6 Cl py - 30 -0.782901 6 Cl s 37 -0.648169 6 Cl pz - 35 -0.515627 6 Cl px 33 0.487737 6 Cl pz - 31 0.379003 6 Cl px 4 -0.368731 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.413895D-01 - MO Center= -6.3D-02, 3.5D-01, -4.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.230441 1 C px 9 -0.706497 1 C pz - 3 -0.636255 1 C px 35 -0.574335 6 Cl px - 21 -0.454754 4 H s 23 0.453957 5 H s - 31 0.413199 6 Cl px 5 0.365456 1 C pz - 37 0.333372 6 Cl pz 33 -0.242579 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.514983D-01 - MO Center= -1.4D-01, 1.3D-01, -2.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.260670 1 C pz 7 0.654365 1 C px - 8 0.646053 1 C py 5 -0.626729 1 C pz - 37 -0.503234 6 Cl pz 19 -0.447443 3 H s - 36 -0.446493 6 Cl py 33 0.361134 6 Cl pz - 3 -0.331381 1 C px 32 0.322735 6 Cl py - - - center of mass - -------------- - x = 0.42555999 y = 0.58382652 z = 0.85709570 - - moments of inertia (a.u.) - ------------------ - 845.439928900808 40.357395616087 -18.804494790208 - 40.357395616087 85.453887557675 -105.948363628122 - -18.804494790208 -105.948363628122 802.647925728423 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.60 1.99 0.39 1.50 1.22 1.50 - 2 F 9 9.84 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.46 0.22 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.44 2.00 1.96 5.91 1.09 2.96 0.91 2.62 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.046007 0.000000 13.229293 - 1 0 1 0 -3.111913 0.000000 20.580693 - 1 0 0 1 -2.563719 0.000000 27.027843 - - 2 2 0 0 -19.663727 0.000000 19.495672 - 2 1 1 0 -1.382064 0.000000 -12.308278 - 2 1 0 1 -1.166841 0.000000 21.442510 - 2 0 2 0 -48.968794 0.000000 387.993436 - 2 0 1 1 -9.251687 0.000000 64.928790 - 2 0 0 2 -23.275827 0.000000 58.153012 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.426124 1.124380 -0.554870 0.004244 0.060117 0.020753 - 2 F 0.458257 5.552258 2.061847 -0.000573 0.008673 0.001023 - 3 H 0.160616 2.415664 0.766134 -0.010650 -0.044212 -0.030778 - 4 H 0.533471 1.065902 -2.327174 -0.000663 -0.005085 0.004766 - 5 H -2.389689 0.680517 -0.673971 0.005207 -0.005550 0.001249 - 6 Cl 0.785725 -2.370470 0.825614 0.002435 -0.013942 0.002986 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64490964480262 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45739043 1.00149941 -0.63598910 2.000 - 2 0.62094056 5.63997738 2.36576352 1.720 - 3 0.06015499 2.47392945 0.61095903 1.300 - 4 0.49281325 0.95771562 -2.42398067 1.300 - 5 -2.43261145 0.57583410 -0.76940016 1.300 - 6 0.83834960 -2.18070453 0.95022833 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 195 ) 195 - 2 ( 29, 501 ) 501 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 154 ) 154 - 6 ( 26, 448 ) 448 - number of -cosmo- surface points = 106 - molecular surface = 91.937 angstrom**2 - molecular volume = 56.729 angstrom**3 - G(cav/disp) = 1.320 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 71.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 71.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.803D+04 #integrals = 1.723D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6494267693 1.67D-02 6.63D-03 70.3 - 2 -595.6494552823 8.45D-04 7.15D-04 70.3 - 3 -595.6494562490 1.75D-04 1.52D-04 70.4 - 4 -595.6494570807 3.69D-05 3.24D-05 70.5 - 5 -595.6494565880 5.91D-06 3.38D-06 70.6 - 6 -595.6494566928 1.06D-06 6.37D-07 70.6 - 7 -595.6494567124 1.92D-07 1.39D-07 70.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6494567124 - (electrostatic) solvation energy = 595.6494567124 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649456712443 - One-electron energy = -1003.208947461082 - Two-electron energy = 319.449029492483 - Nuclear repulsion energy = 81.702590499260 - COSMO energy = 6.407870756896 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0741 - 2 -25.8050 - 3 -11.2246 - 4 -10.4663 - 5 -7.9300 - 6 -7.9269 - 7 -7.9269 - 8 -1.2309 + 1 -104.0747 + 2 -25.8093 + 3 -11.2278 + 4 -10.4668 + 5 -7.9304 + 6 -7.9274 + 7 -7.9273 + 8 -1.2352 9 -1.0791 - 10 -0.9178 - 11 -0.6126 - 12 -0.6072 - 13 -0.4785 - 14 -0.4335 - 15 -0.4321 - 16 -0.3418 - 17 -0.3416 - 18 -0.3267 - 19 0.1538 - 20 0.3067 - 21 0.3432 - 22 0.4597 - 23 0.7292 - 24 0.8081 - 25 0.8103 - 26 0.8663 - 27 0.9469 - 28 0.9584 + 10 -0.9225 + 11 -0.6200 + 12 -0.6110 + 13 -0.4775 + 14 -0.4347 + 15 -0.4331 + 16 -0.3461 + 17 -0.3459 + 18 -0.3314 + 19 0.1484 + 20 0.3052 + 21 0.3420 + 22 0.4557 + 23 0.7278 + 24 0.8063 + 25 0.8091 + 26 0.8657 + 27 0.9426 + 28 0.9511 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.230904D+00 + Vector 8 Occ=2.000000D+00 E=-1.235212D+00 MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.828998 2 F s 10 -0.253326 2 F s - 11 0.229555 2 F s + 15 0.829183 2 F s 10 -0.253342 2 F s + 11 0.229523 2 F s - Vector 9 Occ=2.000000D+00 E=-1.079092D+00 - MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.079053D+00 + MO Center= 2.4D-01, -6.7D-01, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.501863 6 Cl s 34 0.408854 6 Cl s - 26 -0.400012 6 Cl s 6 0.325003 1 C s + 30 0.499031 6 Cl s 34 0.407614 6 Cl s + 26 -0.397917 6 Cl s 6 0.329483 1 C s - Vector 10 Occ=2.000000D+00 E=-9.177581D-01 - MO Center= -9.7D-02, 1.4D-01, -1.7D-01, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.224745D-01 + MO Center= -9.1D-02, 1.4D-01, -1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.580919 1 C s 34 -0.338404 6 Cl s - 30 -0.295327 6 Cl s 26 0.244986 6 Cl s - 1 -0.184716 1 C s 2 0.185442 1 C s + 6 0.576095 1 C s 34 -0.340818 6 Cl s + 30 -0.299526 6 Cl s 26 0.248448 6 Cl s + 2 0.186076 1 C s 1 -0.184180 1 C s - Vector 11 Occ=2.000000D+00 E=-6.125892D-01 - MO Center= -1.8D-01, 6.6D-01, -1.5D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.199845D-01 + MO Center= -1.9D-01, 6.7D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.283729 1 C pz 9 0.242266 1 C pz - 19 0.241894 3 H s 4 0.230596 1 C py - 8 0.198951 1 C py 3 0.154194 1 C px + 5 0.286454 1 C pz 19 0.244828 3 H s + 9 0.239881 1 C pz 4 0.231743 1 C py + 8 0.195575 1 C py 3 0.154685 1 C px - Vector 12 Occ=2.000000D+00 E=-6.071550D-01 - MO Center= -2.9D-01, 3.9D-01, -5.0D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.110008D-01 + MO Center= -3.0D-01, 4.0D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.327247 1 C px 7 0.262561 1 C px - 21 0.224230 4 H s 23 -0.210990 5 H s - 5 -0.205006 1 C pz 9 -0.165905 1 C pz - 22 0.162345 4 H s 24 -0.154501 5 H s + 3 0.329355 1 C px 7 0.263261 1 C px + 21 0.225113 4 H s 23 -0.212245 5 H s + 5 -0.205655 1 C pz 9 -0.166286 1 C pz + 22 0.160552 4 H s 24 -0.153520 5 H s - Vector 13 Occ=2.000000D+00 E=-4.784930D-01 + Vector 13 Occ=2.000000D+00 E=-4.775073D-01 MO Center= 2.6D-01, -6.9D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.426708 6 Cl py 36 0.339513 6 Cl py - 28 -0.201322 6 Cl py 8 -0.198862 1 C py - 33 -0.189226 6 Cl pz 4 -0.184246 1 C py - 31 -0.159212 6 Cl px + 32 0.428994 6 Cl py 36 0.344404 6 Cl py + 28 -0.202494 6 Cl py 8 -0.197246 1 C py + 33 -0.185964 6 Cl pz 4 -0.181971 1 C py + 31 -0.157834 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.334533D-01 - MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.346603D-01 + MO Center= 4.2D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.440722 6 Cl pz 37 0.405131 6 Cl pz - 32 0.292470 6 Cl py 36 0.268726 6 Cl py - 31 0.245894 6 Cl px 35 0.226334 6 Cl px - 29 -0.204473 6 Cl pz + 33 0.453149 6 Cl pz 37 0.416652 6 Cl pz + 32 0.288056 6 Cl py 36 0.265273 6 Cl py + 31 0.230671 6 Cl px 35 0.212156 6 Cl px + 29 -0.210320 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.320581D-01 + Vector 15 Occ=2.000000D+00 E=-4.330700D-01 MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.494206 6 Cl px 35 0.455173 6 Cl px - 33 -0.307808 6 Cl pz 37 -0.283158 6 Cl pz - 27 -0.229177 6 Cl px + 31 0.502806 6 Cl px 35 0.463449 6 Cl px + 33 -0.293036 6 Cl pz 37 -0.269680 6 Cl pz + 27 -0.233242 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.417962D-01 + Vector 16 Occ=2.000000D+00 E=-3.461013D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.637844 2 F px 12 0.505441 2 F px + 16 0.523608 2 F px 12 0.414975 2 F px + 18 -0.361760 2 F pz 14 -0.286650 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.416035D-01 + Vector 17 Occ=2.000000D+00 E=-3.458643D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.562958 2 F pz 14 0.445871 2 F pz - 17 -0.313305 2 F py 13 -0.249029 2 F py + 18 0.437570 2 F pz 16 0.363337 2 F px + 14 0.346392 2 F pz 17 -0.303870 2 F py + 12 0.287861 2 F px 13 -0.241635 2 F py - Vector 18 Occ=2.000000D+00 E=-3.266632D-01 + Vector 18 Occ=2.000000D+00 E=-3.314117D-01 MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.518843 2 F py 13 0.420347 2 F py - 20 -0.340310 3 H s 6 0.301161 1 C s - 18 0.285950 2 F pz 14 0.232169 2 F pz - 8 0.161976 1 C py 9 0.162099 1 C pz + 17 0.518693 2 F py 13 0.419837 2 F py + 20 -0.346362 3 H s 6 0.302865 1 C s + 18 0.285524 2 F pz 14 0.231672 2 F pz + 9 0.162279 1 C pz 8 0.159115 1 C py - Vector 19 Occ=0.000000D+00 E= 1.537714D-01 - MO Center= -4.0D-03, -6.3D-02, -4.7D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.483836D-01 + MO Center= -1.0D-02, -4.6D-02, -5.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.762605 1 C py 6 -0.688818 1 C s - 36 0.627109 6 Cl py 34 0.425575 6 Cl s - 9 -0.348202 1 C pz 37 -0.309851 6 Cl pz - 4 0.304527 1 C py 7 -0.294955 1 C px - 32 0.264143 6 Cl py 35 -0.253080 6 Cl px + 8 0.757952 1 C py 6 -0.655201 1 C s + 36 0.615295 6 Cl py 34 0.410983 6 Cl s + 9 -0.348140 1 C pz 4 0.307145 1 C py + 37 -0.302379 6 Cl pz 7 -0.293544 1 C px + 32 0.264601 6 Cl py 35 -0.247428 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.067147D-01 + Vector 20 Occ=0.000000D+00 E= 3.051572D-01 MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.004908 1 C s 24 -1.386858 5 H s - 22 -1.348589 4 H s 9 -0.664381 1 C pz - 7 -0.386893 1 C px 20 -0.204540 3 H s - 30 0.172200 6 Cl s + 6 2.026393 1 C s 24 -1.386425 5 H s + 22 -1.349887 4 H s 9 -0.649675 1 C pz + 7 -0.375514 1 C px 20 -0.221174 3 H s + 30 0.171159 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.431904D-01 + Vector 21 Occ=0.000000D+00 E= 3.420072D-01 MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.538659 4 H s 24 -1.503223 5 H s - 7 -1.254562 1 C px 9 0.723002 1 C pz - 3 -0.246785 1 C px 8 -0.162677 1 C py + 22 1.544201 4 H s 24 -1.510229 5 H s + 7 -1.257987 1 C px 9 0.725855 1 C pz + 3 -0.246222 1 C px 8 -0.161537 1 C py - Vector 22 Occ=0.000000D+00 E= 4.597279D-01 - MO Center= 3.6D-02, 1.3D+00, 3.3D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.557055D-01 + MO Center= 3.8D-02, 1.3D+00, 3.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.175513 3 H s 6 -0.997254 1 C s - 9 -0.962691 1 C pz 8 -0.934889 1 C py - 7 -0.427694 1 C px 24 -0.359943 5 H s - 22 -0.352537 4 H s 17 0.244750 2 F py - 15 -0.229422 2 F s 4 -0.174331 1 C py + 20 2.217867 3 H s 6 -1.015341 1 C s + 9 -0.986176 1 C pz 8 -0.941318 1 C py + 7 -0.442658 1 C px 24 -0.381027 5 H s + 22 -0.366563 4 H s 17 0.243307 2 F py + 15 -0.226096 2 F s 5 -0.176195 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.291774D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.278080D-01 + MO Center= 5.6D-01, -1.4D+00, 6.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.692495 6 Cl s 34 -1.690031 6 Cl s - 32 -0.431637 6 Cl py 26 -0.381236 6 Cl s - 36 0.282533 6 Cl py 33 0.220815 6 Cl pz - 8 -0.212531 1 C py 31 0.180082 6 Cl px - 6 -0.159222 1 C s + 30 1.693777 6 Cl s 34 -1.685031 6 Cl s + 32 -0.427147 6 Cl py 26 -0.382268 6 Cl s + 36 0.284621 6 Cl py 33 0.221393 6 Cl pz + 8 -0.209140 1 C py 31 0.176900 6 Cl px + 6 -0.169769 1 C s - Vector 24 Occ=0.000000D+00 E= 8.081481D-01 - MO Center= 3.6D-01, -9.3D-01, 4.1D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.062588D-01 + MO Center= 3.5D-01, -9.1D-01, 4.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.870024 6 Cl pz 37 -0.778970 6 Cl pz - 32 0.659608 6 Cl py 36 -0.636404 6 Cl py - 31 0.373377 6 Cl px 35 -0.328252 6 Cl px - 8 -0.260439 1 C py 29 -0.251578 6 Cl pz - 9 -0.248885 1 C pz 19 0.246548 3 H s + 33 0.888090 6 Cl pz 37 -0.790642 6 Cl pz + 32 0.651200 6 Cl py 36 -0.627091 6 Cl py + 31 0.314647 6 Cl px 8 -0.287001 1 C py + 9 -0.286000 1 C pz 35 -0.272038 6 Cl px + 19 0.257892 3 H s 29 -0.257035 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.103109D-01 - MO Center= 3.7D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.091323D-01 + MO Center= 3.7D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.012193 6 Cl px 35 -0.929572 6 Cl px - 33 -0.542423 6 Cl pz 37 0.499383 6 Cl pz - 7 -0.291881 1 C px 27 -0.292182 6 Cl px - 23 -0.205029 5 H s 21 0.201394 4 H s - 3 0.178712 1 C px 9 0.159317 1 C pz + 31 1.027972 6 Cl px 35 -0.941481 6 Cl px + 33 -0.492236 6 Cl pz 37 0.452897 6 Cl pz + 7 -0.316318 1 C px 27 -0.296885 6 Cl px + 23 -0.214096 5 H s 21 0.198902 4 H s + 3 0.188469 1 C px 32 0.176065 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.663067D-01 - MO Center= 2.1D-01, -6.3D-01, 2.1D-01, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.657386D-01 + MO Center= 2.0D-01, -6.0D-01, 2.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.279482 6 Cl s 36 1.222786 6 Cl py - 8 0.915975 1 C py 30 -0.847636 6 Cl s - 32 -0.801732 6 Cl py 37 -0.733352 6 Cl pz - 35 -0.569896 6 Cl px 33 0.509413 6 Cl pz - 31 0.390435 6 Cl px 9 -0.362356 1 C pz + 34 1.251718 6 Cl s 36 1.199015 6 Cl py + 8 0.925195 1 C py 30 -0.832650 6 Cl s + 32 -0.789505 6 Cl py 37 -0.736822 6 Cl pz + 35 -0.565822 6 Cl px 33 0.517999 6 Cl pz + 31 0.390266 6 Cl px 9 -0.347447 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.468979D-01 - MO Center= -8.6D-02, 3.6D-01, -8.5D-02, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.425747D-01 + MO Center= -8.1D-02, 3.5D-01, -8.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.259959 1 C px 9 -0.725713 1 C pz - 3 -0.651016 1 C px 35 -0.565966 6 Cl px - 21 -0.464934 4 H s 23 0.463090 5 H s - 5 0.373111 1 C pz 31 0.372032 6 Cl px - 37 0.325380 6 Cl pz 33 -0.215379 6 Cl pz + 7 1.263298 1 C px 9 -0.711227 1 C pz + 3 -0.650128 1 C px 35 -0.572725 6 Cl px + 23 0.462986 5 H s 21 -0.458986 4 H s + 31 0.382970 6 Cl px 5 0.366621 1 C pz + 37 0.324452 6 Cl pz 33 -0.219081 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.583541D-01 - MO Center= -1.8D-01, 1.5D-01, -3.2D-01, r^2= 2.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.511203D-01 + MO Center= -1.7D-01, 1.4D-01, -3.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.215414 1 C pz 8 0.793944 1 C py - 5 -0.615761 1 C pz 7 0.606035 1 C px - 19 -0.477718 3 H s 37 -0.469384 6 Cl pz - 36 -0.427960 6 Cl py 4 -0.371085 1 C py - 3 -0.310312 1 C px 33 0.300819 6 Cl pz + 9 1.222759 1 C pz 8 0.789944 1 C py + 5 -0.605426 1 C pz 7 0.594630 1 C px + 19 -0.482000 3 H s 37 -0.470358 6 Cl pz + 36 -0.461119 6 Cl py 4 -0.369155 1 C py + 32 0.311875 6 Cl py 33 0.309459 6 Cl pz center of mass -------------- - x = 0.48890575 y = 0.68053564 z = 0.98476448 + x = 0.48861648 y = 0.68190357 z = 0.98459564 moments of inertia (a.u.) ------------------ - 840.880506445643 26.633123878834 -26.759726277747 - 26.633123878834 106.883568170778 -125.890040153626 - -26.759726277747 -125.890040153626 782.265605999617 + 844.833659753099 26.954388604772 -26.901043091418 + 26.954388604772 107.200323454436 -125.968508687327 + -26.901043091418 -125.968508687327 786.139272215111 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.67 1.99 0.38 1.52 1.23 1.56 + 1 C 6 6.65 1.99 0.38 1.52 1.22 1.55 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 - 3 H 1 0.69 0.45 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.35 2.00 1.96 5.91 1.10 2.97 0.90 2.51 + 3 H 1 0.71 0.46 0.25 + 4 H 1 0.72 0.47 0.24 + 5 H 1 0.72 0.47 0.24 + 6 Cl 17 17.36 2.00 1.96 5.91 1.10 2.97 0.90 2.52 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -32874,19 +24893,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.154603 0.000000 15.216422 - 1 0 1 0 -3.612794 0.000000 23.704295 - 1 0 0 1 -2.860981 0.000000 31.047397 + 1 1 0 0 -1.169864 0.000000 15.207808 + 1 0 1 0 -3.617913 0.000000 23.740780 + 1 0 0 1 -2.888548 0.000000 31.042067 - 2 2 0 0 -19.785763 0.000000 22.837533 - 2 1 1 0 -2.361346 0.000000 -3.088904 - 2 1 0 1 -1.639779 0.000000 29.222793 - 2 0 2 0 -49.565146 0.000000 380.514270 - 2 0 1 1 -11.098349 0.000000 79.784114 - 2 0 0 2 -24.485190 0.000000 74.989232 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.761740 0.000000 22.879864 + 2 1 1 0 -2.371079 0.000000 -3.230837 + 2 1 0 1 -1.643468 0.000000 29.274805 + 2 0 2 0 -49.761445 0.000000 382.334735 + 2 0 1 1 -11.152120 0.000000 79.846611 + 2 0 0 2 -24.476869 0.000000 75.059666 NWChem Gradients Module ----------------------- @@ -32903,43 +24919,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.457390 1.001499 -0.635989 -0.001022 0.027022 0.004840 - 2 F 0.620941 5.639977 2.365764 0.001674 0.011059 0.004722 - 3 H 0.060155 2.473929 0.610959 -0.004415 -0.024727 -0.013951 - 4 H 0.492813 0.957716 -2.423981 0.000338 -0.002783 0.001619 - 5 H -2.432611 0.575834 -0.769400 0.001836 -0.003280 0.000830 - 6 Cl 0.838350 -2.180705 0.950228 0.001588 -0.007290 0.001940 + 1 C -0.462320 1.016508 -0.640246 0.000815 0.037598 0.010003 + 2 F 0.621136 5.651104 2.367030 0.000077 0.008602 0.002613 + 3 H 0.060359 2.457268 0.606831 -0.006026 -0.030752 -0.018137 + 4 H 0.493626 0.957361 -2.420210 -0.000077 -0.003494 0.002735 + 5 H -2.429798 0.574688 -0.766416 0.003530 -0.003623 0.001131 + 6 Cl 0.839254 -2.188678 0.950592 0.001681 -0.008332 0.001654 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.64945671244323 - neb: sum0a,sum0b,sum0,sum0_old= 9.3998608455069049E-002 7.2322508457049614E-002 7.2322508457049614E-002 9.3998608455069049E-002 1 T 0.10000000000000002 - neb: imax,Gmax= 110 7.5681851469142525E-002 + neb: final energy -595.64999491947151 + neb: sum0a,sum0b,sum0,sum0_old= 0.15381489346994817 0.12344744417567827 0.12344744417567827 0.15381489346994817 1 T 0.10000000000000002 + neb: imax,Gmax= 99 9.6655610351102733E-002 - neb: Path Energy # 5 + neb: Path Energy # 3 neb: ---------------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.75083874892221 - neb: 3 -595.71245432172987 - neb: 4 -595.66339971957859 - neb: 5 -595.63125720181313 - neb: 6 -595.62598278972428 - neb: 7 -595.63422152972521 - neb: 8 -595.64490964480262 - neb: 9 -595.64945671244323 - neb: 10 -595.64682363509269 + neb: 1 -595.76451116536055 + neb: 2 -595.74889240418270 + neb: 3 -595.70807340606382 + neb: 4 -595.65989027290402 + neb: 5 -595.62709920028567 + neb: 6 -595.61952067141169 + neb: 7 -595.62844120559896 + neb: 8 -595.64129032072071 + neb: 9 -595.64999491947151 + neb: 10 -595.64853155068727 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76264714259776 +energy= -595.764511 C -0.129967 1.217025 0.011417 F -0.349175 2.621331 -0.010145 H 0.429645 0.964579 0.895286 @@ -32947,71 +24988,71 @@ H 0.422060 0.933614 -0.867230 H -1.081276 0.715716 0.024032 Cl 0.244232 -1.971061 -0.001723 6 - energy= -595.75083874892221 -C -0.150784 1.157179 -0.037095 -F -0.260081 2.645817 0.150340 -H 0.386223 0.987416 0.829746 -H 0.397813 0.882401 -0.926106 -H -1.111860 0.666228 -0.037366 -Cl 0.274207 -1.857837 0.072118 +energy= -595.748892 +C -0.148468 1.145766 -0.036190 +F -0.261679 2.657653 0.149979 +H 0.383333 0.997955 0.827489 +H 0.400437 0.880183 -0.922691 +H -1.109543 0.664118 -0.033063 +Cl 0.271439 -1.864473 0.066113 6 - energy= -595.71245432172987 -C -0.169277 1.076960 -0.087643 -F -0.173186 2.687133 0.310570 -H 0.341892 1.022707 0.766592 -H 0.376917 0.828956 -0.984375 -H -1.142987 0.614447 -0.095037 -Cl 0.302160 -1.749000 0.141532 +energy= -595.708073 +C -0.165583 1.063664 -0.084195 +F -0.176200 2.701922 0.308577 +H 0.337049 1.036429 0.761012 +H 0.380155 0.826801 -0.977271 +H -1.137647 0.612412 -0.088481 +Cl 0.297745 -1.760025 0.131996 6 - energy= -595.66339971957859 -C -0.183218 0.973777 -0.135783 -F -0.091561 2.742914 0.465466 -H 0.296658 1.073487 0.705023 -H 0.359678 0.777880 -1.037974 -H -1.172062 0.564641 -0.146806 -Cl 0.326023 -1.651495 0.201711 +energy= -595.659890 +C -0.180551 0.970298 -0.131377 +F -0.093006 2.752667 0.465023 +H 0.290039 1.081852 0.694783 +H 0.361187 0.774719 -1.029599 +H -1.164585 0.561925 -0.141302 +Cl 0.322433 -1.660257 0.194109 6 - energy= -595.63125720181313 -C -0.192749 0.860373 -0.178034 -F -0.011933 2.799832 0.616639 -H 0.248331 1.133287 0.639754 -H 0.343069 0.728742 -1.087332 -H -1.198131 0.516945 -0.195425 -Cl 0.346932 -1.557975 0.256034 +energy= -595.627099 +C -0.193388 0.872096 -0.176161 +F -0.010567 2.804098 0.620428 +H 0.241323 1.131756 0.626627 +H 0.342515 0.723418 -1.080175 +H -1.190204 0.512313 -0.192780 +Cl 0.345840 -1.562478 0.253698 6 - energy= -595.62598278972428 -C -0.200732 0.755123 -0.215550 -F 0.069965 2.848968 0.770181 -H 0.195230 1.191758 0.566204 -H 0.324694 0.677139 -1.135444 -H -1.221279 0.467536 -0.244999 -Cl 0.367641 -1.459320 0.311247 +energy= -595.619521 +C -0.204987 0.777552 -0.217430 +F 0.072798 2.852167 0.776425 +H 0.190147 1.181225 0.554037 +H 0.323197 0.671045 -1.130072 +H -1.214715 0.461841 -0.244715 +Cl 0.369078 -1.462626 0.313392 6 - energy= -595.63422152972521 -C -0.211569 0.668311 -0.253841 -F 0.155933 2.893684 0.929922 -H 0.140035 1.239905 0.486235 -H 0.304227 0.621426 -1.184409 -H -1.244041 0.414660 -0.298170 -Cl 0.390934 -1.356781 0.371900 +energy= -595.628441 +C -0.218411 0.692307 -0.257850 +F 0.157727 2.897789 0.934103 +H 0.137310 1.225741 0.477541 +H 0.303437 0.616721 -1.180252 +H -1.238907 0.409749 -0.297902 +Cl 0.394362 -1.361104 0.375998 6 - energy= -595.64490964480262 -C -0.225495 0.594996 -0.293624 -F 0.242499 2.938127 1.091082 -H 0.084994 1.278314 0.405420 -H 0.282301 0.564051 -1.231487 -H -1.264568 0.360114 -0.356650 -Cl 0.415788 -1.254398 0.436896 +energy= -595.641290 +C -0.230004 0.611292 -0.297618 +F 0.243423 2.943817 1.092811 +H 0.084326 1.265387 0.399694 +H 0.281723 0.562991 -1.230208 +H -1.262331 0.357341 -0.351483 +Cl 0.418382 -1.259624 0.438442 6 - energy= -595.64945671244323 -C -0.242040 0.529970 -0.336551 -F 0.328587 2.984546 1.251908 -H 0.031833 1.309147 0.323305 -H 0.260785 0.506801 -1.282715 -H -1.287282 0.304718 -0.407149 -Cl 0.443635 -1.153979 0.502839 +energy= -595.649995 +C -0.244649 0.537913 -0.338804 +F 0.328691 2.990434 1.252578 +H 0.031941 1.300330 0.321121 +H 0.261216 0.506614 -1.280719 +H -1.285793 0.304112 -0.405570 +Cl 0.444114 -1.158198 0.503032 6 - energy= -595.64682363509269 +energy= -595.648532 C -0.260082 0.465317 -0.381633 F 0.414123 3.040166 1.412717 H -0.019845 1.332382 0.243257 @@ -33026,6 +25067,7 @@ Cl 0.470054 -1.059075 0.567428 nbeads = 10 nhist = 10 natoms = 6 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -33033,38 +25075,66 @@ Cl 0.470054 -1.059075 0.567428 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 5 -595.668629 -595.631257 -595.762647 -595.625983 0.07568 0.02004 0.00557 0.00467 72.6 +@neb 3 -595.665525 -595.627099 -595.764511 -595.619521 0.09666 0.02619 0.00402 0.00063 67.6 - it,converged= 5 F - neb: iteration # 6 + it,converged= 3 F + neb: iteration # 4 neb: using fixed point - neb: ||,= 9.0382445595606459E-002 0.18217439240879865 + neb: ||,= 7.2768776829806273E-002 0.19863693388083081 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.28289891 2.17731456 -0.06936874 2.000 + 2 -0.49232036 5.01099354 0.28427527 1.720 + 3 0.72686427 1.87558986 1.56582898 1.300 + 4 0.75408491 1.66498767 -1.74713510 1.300 + 5 -2.09904597 1.25683091 -0.06652345 1.300 + 6 0.51557257 -3.51746510 0.13050399 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 107.011 angstrom**2 + molecular volume = 65.997 angstrom**3 + G(cav/disp) = 1.395 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -33073,31 +25143,6 @@ Cl 0.470054 -1.059075 0.567428 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28660547 2.19805335 -0.07009184 2.000 - 2 -0.49018280 4.98693422 0.28347595 1.720 - 3 0.73269563 1.85080612 1.56948434 1.300 - 4 0.74766480 1.67196513 -1.75355204 1.300 - 5 -2.10324927 1.26332177 -0.07587291 1.300 - 6 0.52193362 -3.50282916 0.14413745 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 175 ) 175 - 2 ( 24, 366 ) 366 - 3 ( 9, 134 ) 134 - 4 ( 10, 140 ) 140 - 5 ( 14, 134 ) 134 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 103 - molecular surface = 90.461 angstrom**2 - molecular volume = 55.863 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -33133,7 +25178,7 @@ Cl 0.470054 -1.059075 0.567428 - Forming initial guess at 72.6s + Forming initial guess at 67.9s Loading old vectors from job with title : @@ -33141,7 +25186,7 @@ Cl 0.470054 -1.059075 0.567428 F-CH3-Cl- NEB calculations - Starting SCF solution at 72.6s + Starting SCF solution at 67.9s @@ -33154,285 +25199,276 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.674D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7521929851 3.44D-02 1.01D-02 71.4 - 2 -595.7522742064 5.79D-04 2.08D-04 71.4 - 3 -595.7522746041 4.82D-05 2.41D-05 71.5 - 4 -595.7522743800 2.08D-06 7.19D-07 71.6 - 5 -595.7522744930 1.28D-06 4.00D-07 71.6 - 6 -595.7522744263 1.22D-06 5.25D-07 71.7 - 7 -595.7522744630 2.01D-07 6.26D-08 71.7 + 1 -595.7502815898 3.26D-02 9.49D-03 68.0 + 2 -595.7503529525 6.29D-04 2.25D-04 68.1 + 3 -595.7503530190 5.86D-05 2.68D-05 68.3 + 4 -595.7503530189 7.34D-06 3.36D-06 68.4 + 5 -595.7503530147 9.98D-07 4.35D-07 68.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7522744630 - (electrostatic) solvation energy = 595.7522744630 (******** kcal/mol) + sol phase energy = -595.7503530147 + (electrostatic) solvation energy = 595.7503530147 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.752274463021 - One-electron energy = -1001.065734492503 - Two-electron energy = 318.031463848460 - Nuclear repulsion energy = 80.765405096980 - COSMO energy = 6.516591084042 + Total SCF energy = -595.750353014730 + One-electron energy = -1000.472689875206 + Two-electron energy = 317.708891890693 + Nuclear repulsion energy = 80.409562414702 + COSMO energy = 6.603882555081 - Time for solution = 0.5s + Time for solution = 0.7s Final eigenvalues ----------------- 1 - 1 -103.9730 - 2 -26.0945 - 3 -11.2222 - 4 -10.3619 - 5 -7.8247 - 6 -7.8247 - 7 -7.8247 - 8 -1.5076 - 9 -0.9493 - 10 -0.9279 - 11 -0.6526 - 12 -0.6379 - 13 -0.5944 - 14 -0.5102 - 15 -0.5099 - 16 -0.3631 - 17 -0.3629 - 18 -0.3597 - 19 0.2976 - 20 0.3237 - 21 0.3637 - 22 0.3795 - 23 0.7391 - 24 0.8670 - 25 0.8694 - 26 0.8747 - 27 0.9458 - 28 0.9574 + 1 -103.9772 + 2 -26.0905 + 3 -11.2242 + 4 -10.3661 + 5 -7.8290 + 6 -7.8290 + 7 -7.8289 + 8 -1.4991 + 9 -0.9535 + 10 -0.9320 + 11 -0.6514 + 12 -0.6350 + 13 -0.5865 + 14 -0.5135 + 15 -0.5131 + 16 -0.3673 + 17 -0.3671 + 18 -0.3640 + 19 0.2906 + 20 0.3182 + 21 0.3623 + 22 0.3764 + 23 0.7342 + 24 0.8617 + 25 0.8652 + 26 0.8695 + 27 0.9405 + 28 0.9539 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.492645D-01 - MO Center= 1.3D-01, -7.5D-01, 4.7D-02, r^2= 3.1D+00 + Vector 8 Occ=2.000000D+00 E=-1.499055D+00 + MO Center= -2.5D-01, 2.5D+00, 1.4D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.441250 6 Cl s 34 0.443381 6 Cl s - 26 -0.368777 6 Cl s 6 0.339825 1 C s - 15 -0.150863 2 F s + 15 0.780088 2 F s 10 -0.246185 2 F s + 11 0.234963 2 F s - Vector 10 Occ=2.000000D+00 E=-9.279358D-01 - MO Center= 1.6D-02, 9.2D-02, 3.0D-02, r^2= 3.4D+00 + Vector 9 Occ=2.000000D+00 E=-9.535491D-01 + MO Center= 1.3D-01, -7.7D-01, 4.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.471063 1 C s 34 -0.350964 6 Cl s - 30 -0.335340 6 Cl s 26 0.283545 6 Cl s - 15 -0.211174 2 F s 2 0.171899 1 C s - 1 -0.162433 1 C s + 34 0.444161 6 Cl s 30 0.441944 6 Cl s + 26 -0.369382 6 Cl s 6 0.339938 1 C s - Vector 11 Occ=2.000000D+00 E=-6.526199D-01 - MO Center= -1.8D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 + Vector 10 Occ=2.000000D+00 E=-9.319820D-01 + MO Center= 1.7D-02, 8.2D-02, 3.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.300126 2 F pz 14 0.277929 2 F pz - 5 0.250224 1 C pz 9 0.217336 1 C pz - 16 0.197311 2 F px 12 0.181987 2 F px - 19 0.161653 3 H s + 6 0.473927 1 C s 34 -0.349952 6 Cl s + 30 -0.334523 6 Cl s 26 0.282799 6 Cl s + 15 -0.205521 2 F s 2 0.172967 1 C s + 1 -0.163408 1 C s - Vector 12 Occ=2.000000D+00 E=-6.379373D-01 - MO Center= -2.4D-01, 1.9D+00, -1.5D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.513573D-01 + MO Center= -1.7D-01, 1.7D+00, 7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.344077 2 F px 12 0.317728 2 F px - 7 0.234498 1 C px 3 0.232565 1 C px - 18 -0.204825 2 F pz 14 -0.189089 2 F pz + 18 0.284296 2 F pz 14 0.263139 2 F pz + 5 0.259377 1 C pz 9 0.219663 1 C pz + 16 0.188905 2 F px 12 0.174122 2 F px + 19 0.172229 3 H s - Vector 13 Occ=2.000000D+00 E=-5.944083D-01 + Vector 12 Occ=2.000000D+00 E=-6.349905D-01 + MO Center= -2.4D-01, 1.8D+00, -3.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.329378 2 F px 12 0.304090 2 F px + 3 0.241626 1 C px 7 0.238179 1 C px + 18 -0.198005 2 F pz 14 -0.182782 2 F pz + + Vector 13 Occ=2.000000D+00 E=-5.864855D-01 MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.463175 2 F py 13 0.389139 2 F py - 4 -0.251939 1 C py 18 0.192046 2 F pz - 14 0.166828 2 F pz 8 -0.161041 1 C py + 17 0.462262 2 F py 13 0.388352 2 F py + 4 -0.246960 1 C py 18 0.198090 2 F pz + 14 0.171763 2 F pz 8 -0.167871 1 C py - Vector 14 Occ=2.000000D+00 E=-5.101896D-01 - MO Center= -3.1D-01, 1.8D+00, 9.4D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-5.135365D-01 + MO Center= -3.1D-01, 1.8D+00, 2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.457324 2 F px 12 0.387043 2 F px - 3 -0.287522 1 C px 24 0.221918 5 H s - 23 0.204523 5 H s + 16 0.471036 2 F px 12 0.400013 2 F px + 3 -0.280336 1 C px 24 0.220973 5 H s + 23 0.204111 5 H s - Vector 15 Occ=2.000000D+00 E=-5.099339D-01 - MO Center= -7.2D-02, 1.8D+00, 1.3D-02, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-5.131297D-01 + MO Center= -7.8D-02, 1.9D+00, 1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.443680 2 F pz 14 0.376132 2 F pz - 5 -0.284720 1 C pz 22 0.211096 4 H s - 21 0.193419 4 H s 19 -0.169689 3 H s + 18 0.458813 2 F pz 14 0.390438 2 F pz + 5 -0.277695 1 C pz 19 -0.196966 3 H s + 22 0.169487 4 H s 20 -0.165898 3 H s + 21 0.155674 4 H s 17 -0.151811 2 F py - Vector 16 Occ=2.000000D+00 E=-3.631072D-01 - MO Center= 2.8D-01, -1.8D+00, 7.6D-02, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.672827D-01 + MO Center= 2.7D-01, -1.9D+00, 6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.579906 6 Cl pz 33 0.549207 6 Cl pz - 29 -0.262858 6 Cl pz + 37 0.563517 6 Cl pz 33 0.534044 6 Cl pz + 29 -0.255564 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.629172D-01 - MO Center= 2.7D-01, -1.8D+00, 7.6D-02, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.671194D-01 + MO Center= 2.7D-01, -1.8D+00, 6.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.578062 6 Cl px 31 0.547835 6 Cl px - 27 -0.262160 6 Cl px + 35 0.563294 6 Cl px 31 0.534102 6 Cl px + 27 -0.255562 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.597237D-01 - MO Center= 2.7D-01, -1.8D+00, 7.7D-02, r^2= 1.5D+00 + Vector 18 Occ=2.000000D+00 E=-3.639971D-01 + MO Center= 2.7D-01, -1.8D+00, 7.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575295 6 Cl py 32 0.551771 6 Cl py - 28 -0.263326 6 Cl py + 36 0.577060 6 Cl py 32 0.553232 6 Cl py + 28 -0.264047 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.975639D-01 - MO Center= -7.3D-02, 1.2D+00, 1.1D-01, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E= 2.906473D-01 + MO Center= -9.9D-02, 1.3D+00, 9.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.328406 1 C s 20 -1.107179 3 H s - 8 -0.958713 1 C py 24 -0.648979 5 H s - 22 -0.639415 4 H s 15 0.403135 2 F s - 17 -0.310362 2 F py 4 -0.293256 1 C py - 7 0.260990 1 C px 9 0.214850 1 C pz + 20 -0.982110 3 H s 6 0.969035 1 C s + 8 -0.952742 1 C py 24 -0.468658 5 H s + 15 0.447729 2 F s 22 -0.445368 4 H s + 17 -0.377787 2 F py 4 -0.325131 1 C py + 7 0.275749 1 C px 9 0.255381 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.237057D-01 - MO Center= -3.0D-01, 9.2D-01, -4.2D-01, r^2= 2.7D+00 + Vector 20 Occ=0.000000D+00 E= 3.182197D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.786085 1 C s 22 -1.141080 4 H s - 24 -1.077639 5 H s 9 -0.495423 1 C pz - 17 0.339202 2 F py 15 -0.331284 2 F s - 7 -0.271989 1 C px 30 0.199700 6 Cl s - 13 0.188036 2 F py 1 -0.160933 1 C s + 6 2.032548 1 C s 22 -1.197652 4 H s + 24 -1.168357 5 H s 9 -0.382352 1 C pz + 20 -0.380784 3 H s 17 0.283647 2 F py + 15 -0.250768 2 F s 7 -0.200517 1 C px + 30 0.195090 6 Cl s 1 -0.171170 1 C s - Vector 21 Occ=0.000000D+00 E= 3.636720D-01 - MO Center= -3.7D-01, 7.8D-01, -4.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.622913D-01 + MO Center= -3.6D-01, 7.8D-01, -4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.510516 5 H s 22 1.452879 4 H s - 7 -1.194412 1 C px 9 0.672522 1 C pz - 3 -0.278067 1 C px 8 -0.167360 1 C py - 5 0.157251 1 C pz + 24 -1.512874 5 H s 22 1.473192 4 H s + 7 -1.203750 1 C px 9 0.674764 1 C pz + 3 -0.276728 1 C px 8 -0.169246 1 C py + 5 0.156289 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.794800D-01 - MO Center= 2.7D-01, 9.9D-01, 6.2D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 3.763878D-01 + MO Center= 2.7D-01, 9.8D-01, 6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.907058 3 H s 9 -1.175783 1 C pz - 6 -0.707842 1 C s 7 -0.612815 1 C px - 22 -0.611023 4 H s 24 -0.585577 5 H s - 8 -0.459705 1 C py 15 0.325652 2 F s - 17 -0.275796 2 F py 5 -0.236679 1 C pz + 20 1.973570 3 H s 9 -1.223437 1 C pz + 6 -0.663187 1 C s 22 -0.661947 4 H s + 7 -0.636726 1 C px 24 -0.617021 5 H s + 8 -0.418652 1 C py 15 0.273688 2 F s + 5 -0.241674 1 C pz 17 -0.238387 2 F py - Vector 23 Occ=0.000000D+00 E= 7.390720D-01 - MO Center= 2.5D-01, -1.7D+00, 6.6D-02, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 7.341908D-01 + MO Center= 2.4D-01, -1.7D+00, 6.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.742115 6 Cl s 34 -1.601379 6 Cl s - 26 -0.417211 6 Cl s 6 -0.381995 1 C s - 4 -0.276069 1 C py 8 0.192380 1 C py - 20 0.170153 3 H s 32 -0.150293 6 Cl py + 30 1.741489 6 Cl s 34 -1.599694 6 Cl s + 26 -0.417336 6 Cl s 6 -0.384078 1 C s + 4 -0.280367 1 C py 8 0.199705 1 C py + 20 0.165298 3 H s - Vector 24 Occ=0.000000D+00 E= 8.669969D-01 - MO Center= 1.8D-01, -1.4D+00, 5.5D-02, r^2= 3.1D+00 + Vector 24 Occ=0.000000D+00 E= 8.616829D-01 + MO Center= 1.7D-01, -1.4D+00, 2.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.148858 6 Cl pz 37 -1.060805 6 Cl pz - 9 -0.621562 1 C pz 29 -0.333997 6 Cl pz - 19 0.230108 3 H s 21 -0.229872 4 H s - 5 0.205309 1 C pz 20 0.198263 3 H s - 22 -0.153586 4 H s + 33 1.101562 6 Cl pz 37 -1.016144 6 Cl pz + 9 -0.638263 1 C pz 29 -0.320332 6 Cl pz + 31 0.286645 6 Cl px 19 0.263826 3 H s + 35 -0.264360 6 Cl px 20 0.229157 3 H s + 5 0.214359 1 C pz 7 -0.203671 1 C px - Vector 25 Occ=0.000000D+00 E= 8.693933D-01 - MO Center= 2.4D-01, -1.5D+00, 5.9D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.652268D-01 + MO Center= 2.3D-01, -1.5D+00, 6.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.138427 6 Cl px 35 -1.053879 6 Cl px - 7 -0.543888 1 C px 27 -0.330735 6 Cl px - 23 -0.241852 5 H s 32 0.242656 6 Cl py - 36 -0.221589 6 Cl py 3 0.178498 1 C px - 24 -0.166035 5 H s + 31 1.097733 6 Cl px 35 -1.016339 6 Cl px + 7 -0.524808 1 C px 27 -0.318901 6 Cl px + 33 -0.313684 6 Cl pz 37 0.290062 6 Cl pz + 32 0.247196 6 Cl py 23 -0.229441 5 H s + 36 -0.224817 6 Cl py 21 0.189455 4 H s - Vector 26 Occ=0.000000D+00 E= 8.746640D-01 - MO Center= 1.8D-01, -1.1D+00, 4.6D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 8.694960D-01 + MO Center= 1.8D-01, -1.2D+00, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.024375 6 Cl py 36 -0.911145 6 Cl py - 4 -0.493539 1 C py 8 0.414602 1 C py - 6 -0.321052 1 C s 28 -0.300057 6 Cl py - 31 -0.240569 6 Cl px 35 0.217799 6 Cl px - 23 0.161546 5 H s 34 0.157209 6 Cl s + 32 1.027833 6 Cl py 36 -0.913474 6 Cl py + 4 -0.479323 1 C py 8 0.407918 1 C py + 6 -0.319039 1 C s 28 -0.301131 6 Cl py + 31 -0.259123 6 Cl px 35 0.234991 6 Cl px + 34 0.181468 6 Cl s 30 -0.171182 6 Cl s - Vector 27 Occ=0.000000D+00 E= 9.458456D-01 - MO Center= -1.7D-01, 7.6D-01, -1.6D-01, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.404753D-01 + MO Center= -1.6D-01, 7.1D-01, -1.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.182545 1 C pz 7 0.744734 1 C px - 5 -0.611601 1 C pz 19 -0.499803 3 H s - 33 0.406650 6 Cl pz 37 -0.404004 6 Cl pz - 3 -0.398919 1 C px 23 0.281378 5 H s - 21 0.240503 4 H s 31 0.239377 6 Cl px + 9 1.172717 1 C pz 7 0.742817 1 C px + 5 -0.600597 1 C pz 19 -0.496466 3 H s + 33 0.426734 6 Cl pz 37 -0.423383 6 Cl pz + 3 -0.395239 1 C px 23 0.279691 5 H s + 31 0.253719 6 Cl px 35 -0.252052 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.574439D-01 - MO Center= -6.9D-02, 8.9D-01, 7.9D-02, r^2= 2.9D+00 + Vector 28 Occ=0.000000D+00 E= 9.538882D-01 + MO Center= -6.6D-02, 8.8D-01, 8.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.118628 1 C px 9 -0.723241 1 C pz - 3 -0.616174 1 C px 21 -0.476684 4 H s - 23 0.452032 5 H s 5 0.396346 1 C pz - 35 -0.351963 6 Cl px 31 0.349567 6 Cl px - 33 -0.234665 6 Cl pz 37 0.235717 6 Cl pz + 7 1.120424 1 C px 9 -0.729880 1 C pz + 3 -0.611671 1 C px 21 -0.478484 4 H s + 23 0.452097 5 H s 5 0.396182 1 C pz + 35 -0.351435 6 Cl px 31 0.348787 6 Cl px + 37 0.237315 6 Cl pz 33 -0.236116 6 Cl pz center of mass -------------- - x = 0.07061385 y = 0.05006540 z = 0.13513170 + x = 0.06751575 y = 0.04583041 z = 0.12874421 moments of inertia (a.u.) ------------------ - 973.864302239338 118.228292988640 0.428014397078 - 118.228292988640 26.935037081852 -6.762778740979 - 0.428014397078 -6.762778740979 987.519954565622 + 980.976734578091 117.910080496242 0.710269151155 + 117.910080496242 26.688915852442 -8.735362171301 + 0.710269151155 -8.735362171301 994.471805781884 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.23 1.99 0.39 1.53 1.04 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 + 1 C 6 6.24 1.99 0.39 1.53 1.05 1.29 + 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 3 H 1 0.76 0.51 0.25 - 4 H 1 0.78 0.48 0.30 - 5 H 1 0.78 0.48 0.30 + 4 H 1 0.78 0.49 0.29 + 5 H 1 0.78 0.49 0.29 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 Multipole analysis of the density wrt the origin @@ -33442,19 +25478,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.414311 0.000000 2.118705 - 1 0 1 0 2.205849 0.000000 3.308725 - 1 0 0 1 -0.282681 0.000000 4.321129 + 1 1 0 0 -0.402132 0.000000 2.018360 + 1 0 1 0 2.178217 0.000000 3.163331 + 1 0 0 1 -0.274112 0.000000 4.113003 - 2 2 0 0 -20.428267 0.000000 12.805922 - 2 1 1 0 2.756536 0.000000 -56.911516 - 2 1 0 1 0.010300 0.000000 0.147315 - 2 0 2 0 -41.445552 0.000000 469.217987 - 2 0 1 1 -0.026312 0.000000 3.092660 - 2 0 0 2 -20.079797 0.000000 6.649873 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.390236 0.000000 12.683431 + 2 1 1 0 2.768701 0.000000 -56.747837 + 2 1 0 1 0.008331 0.000000 -0.037719 + 2 0 2 0 -41.762722 0.000000 472.637876 + 2 0 1 1 -0.081475 0.000000 4.054839 + 2 0 0 2 -20.045155 0.000000 6.554443 NWChem Gradients Module ----------------------- @@ -33471,42 +25504,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.286605 2.198053 -0.070092 0.005157 -0.037290 0.000414 - 2 F -0.490183 4.986934 0.283476 0.010301 0.028575 0.024352 - 3 H 0.732696 1.850806 1.569484 -0.015786 0.026607 -0.020035 - 4 H 0.747665 1.671965 -1.753552 0.001412 -0.012150 -0.003019 - 5 H -2.103249 1.263322 -0.075873 -0.000433 -0.011745 -0.001953 - 6 Cl 0.521934 -3.502829 0.144137 -0.000651 0.006003 0.000241 + 1 C -0.282899 2.177315 -0.069369 0.009537 -0.049357 0.004507 + 2 F -0.492320 5.010994 0.284275 0.009081 0.035982 0.024821 + 3 H 0.726864 1.875590 1.565829 -0.019650 0.029157 -0.026501 + 4 H 0.754085 1.664988 -1.747135 0.000665 -0.011172 -0.001349 + 5 H -2.099046 1.256831 -0.066523 0.001049 -0.010809 -0.001736 + 6 Cl 0.515573 -3.517465 0.130504 -0.000683 0.006199 0.000258 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75227446302119 + neb: final energy -595.75035301472951 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.31700892 2.02365729 -0.16279850 2.000 + 2 -0.32965479 5.09192567 0.58518777 1.720 + 3 0.64170855 1.94579369 1.44394556 1.300 + 4 0.71545436 1.56413615 -1.85364944 1.300 + 5 -2.15503177 1.15896252 -0.17337083 1.300 + 6 0.56678908 -3.31622390 0.25826641 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.044 angstrom**2 + molecular volume = 66.689 angstrom**3 + G(cav/disp) = 1.400 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -33515,31 +25574,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32357264 2.04893280 -0.16847955 2.000 - 2 -0.32348885 5.06026765 0.58918720 1.720 - 3 0.65059500 1.91400453 1.45290335 1.300 - 4 0.70734172 1.57060007 -1.86825077 1.300 - 5 -2.16568959 1.16545147 -0.18814298 1.300 - 6 0.57707087 -3.29100509 0.28036370 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 172 ) 172 - 2 ( 24, 384 ) 384 - 3 ( 8, 119 ) 119 - 4 ( 10, 144 ) 144 - 5 ( 14, 136 ) 136 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 90.395 angstrom**2 - molecular volume = 55.781 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -33575,7 +25609,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 73.7s + Forming initial guess at 68.8s Loading old vectors from job with title : @@ -33583,7 +25617,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 73.7s + Starting SCF solution at 68.8s @@ -33596,295 +25630,278 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.692D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7150990893 3.81D-02 8.84D-03 72.4 - 2 -595.7152217571 1.20D-03 4.81D-04 72.4 - 3 -595.7152231542 1.20D-04 6.71D-05 72.5 - 4 -595.7152228750 1.90D-05 8.82D-06 72.6 - 5 -595.7152228526 2.00D-06 7.22D-07 72.6 - 6 -595.7152228897 1.89D-07 7.19D-08 72.7 + 1 -595.7106790113 3.41D-02 7.52D-03 68.8 + 2 -595.7107757211 1.21D-03 5.28D-04 69.0 + 3 -595.7107760110 1.32D-04 7.66D-05 69.2 + 4 -595.7107760144 2.05D-05 1.10D-05 69.4 + 5 -595.7107760156 3.35D-06 1.62D-06 69.5 + 6 -595.7107760174 5.53D-07 2.62D-07 69.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7152228897 - (electrostatic) solvation energy = 595.7152228897 (******** kcal/mol) + sol phase energy = -595.7107760174 + (electrostatic) solvation energy = 595.7107760174 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.715222889738 - One-electron energy = -1001.139196135405 - Two-electron energy = 318.220353345396 - Nuclear repulsion energy = 80.663407648061 - COSMO energy = 6.540212252210 + Total SCF energy = -595.710776017376 + One-electron energy = -1000.452962805576 + Two-electron energy = 317.855848775182 + Nuclear repulsion energy = 80.285931348666 + COSMO energy = 6.600406664352 - Time for solution = 0.4s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -103.9748 - 2 -26.0617 - 3 -11.2291 - 4 -10.3638 - 5 -7.8266 - 6 -7.8265 - 7 -7.8265 - 8 -1.4554 - 9 -0.9572 - 10 -0.9282 - 11 -0.6453 - 12 -0.6107 - 13 -0.5421 - 14 -0.5126 - 15 -0.4995 - 16 -0.3648 - 17 -0.3645 - 18 -0.3597 - 19 0.2395 - 20 0.3100 - 21 0.3588 - 22 0.3797 - 23 0.7387 - 24 0.8613 - 25 0.8648 - 26 0.8939 - 27 0.9400 - 28 0.9543 + 1 -103.9788 + 2 -26.0556 + 3 -11.2305 + 4 -10.3677 + 5 -7.8306 + 6 -7.8304 + 7 -7.8304 + 8 -1.4472 + 9 -0.9617 + 10 -0.9328 + 11 -0.6474 + 12 -0.6112 + 13 -0.5345 + 14 -0.5127 + 15 -0.4987 + 16 -0.3685 + 17 -0.3683 + 18 -0.3634 + 19 0.2285 + 20 0.3099 + 21 0.3585 + 22 0.3791 + 23 0.7350 + 24 0.8548 + 25 0.8608 + 26 0.8899 + 27 0.9339 + 28 0.9492 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.455377D+00 + Vector 8 Occ=2.000000D+00 E=-1.447191D+00 MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.789688 2 F s 10 -0.248448 2 F s - 11 0.237291 2 F s + 15 0.791377 2 F s 10 -0.248821 2 F s + 11 0.237638 2 F s - Vector 9 Occ=2.000000D+00 E=-9.572168D-01 - MO Center= 1.0D-01, -4.6D-01, 6.2D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-9.616864D-01 + MO Center= 8.9D-02, -4.0D-01, 5.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.407255 6 Cl s 34 0.403542 6 Cl s - 6 0.386410 1 C s 26 -0.339156 6 Cl s + 6 0.397406 1 C s 30 0.397760 6 Cl s + 34 0.393343 6 Cl s 26 -0.331049 6 Cl s + 2 0.151191 1 C s - Vector 10 Occ=2.000000D+00 E=-9.282486D-01 - MO Center= 6.8D-02, -2.1D-01, 5.5D-02, r^2= 3.2D+00 + Vector 10 Occ=2.000000D+00 E=-9.328406D-01 + MO Center= 7.9D-02, -2.9D-01, 5.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.444912 1 C s 34 -0.396709 6 Cl s - 30 -0.375719 6 Cl s 26 0.318415 6 Cl s - 2 0.164164 1 C s 15 -0.163970 2 F s - 1 -0.153649 1 C s + 6 0.434872 1 C s 34 -0.406681 6 Cl s + 30 -0.385943 6 Cl s 26 0.326886 6 Cl s + 2 0.161821 1 C s 15 -0.155096 2 F s + 1 -0.150844 1 C s - Vector 11 Occ=2.000000D+00 E=-6.453227D-01 - MO Center= -1.4D-01, 1.4D+00, 6.0D-02, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.474174D-01 + MO Center= -1.4D-01, 1.4D+00, 5.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.295327 1 C pz 9 0.221256 1 C pz - 19 0.204387 3 H s 17 -0.187512 2 F py - 18 0.173220 2 F pz 3 0.165079 1 C px - 13 -0.165475 2 F py 14 0.160835 2 F pz + 5 0.304848 1 C pz 9 0.223217 1 C pz + 19 0.214813 3 H s 17 -0.173329 2 F py + 3 0.172073 1 C px 18 0.156276 2 F pz + 13 -0.152773 2 F py - Vector 12 Occ=2.000000D+00 E=-6.107256D-01 - MO Center= -2.2D-01, 1.5D+00, -8.5D-02, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-6.112025D-01 + MO Center= -2.3D-01, 1.4D+00, -1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.278494 1 C px 16 0.268419 2 F px - 7 0.258663 1 C px 12 0.245717 2 F px - 21 0.176784 4 H s 23 -0.174712 5 H s - 5 -0.164794 1 C pz 18 -0.158240 2 F pz - 9 -0.153275 1 C pz + 3 0.291567 1 C px 7 0.260933 1 C px + 16 0.239003 2 F px 12 0.219290 2 F px + 21 0.188157 4 H s 23 -0.185353 5 H s + 5 -0.174297 1 C pz 9 -0.155847 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.421120D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.344996D-01 + MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.396350 2 F pz 14 0.340175 2 F pz - 17 0.307986 2 F py 13 0.257373 2 F py - 4 -0.192933 1 C py 16 0.181606 2 F px - 8 -0.177337 1 C py 12 0.156853 2 F px + 18 0.415412 2 F pz 14 0.356198 2 F pz + 17 0.284120 2 F py 13 0.237688 2 F py + 16 0.198546 2 F px 4 -0.181003 1 C py + 8 -0.175360 1 C py 12 0.171123 2 F px - Vector 14 Occ=2.000000D+00 E=-5.125888D-01 - MO Center= -2.1D-01, 2.1D+00, 9.4D-02, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-5.127166D-01 + MO Center= -2.1D-01, 2.2D+00, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.453341 2 F px 12 0.387520 2 F px - 18 -0.256425 2 F pz 14 -0.219122 2 F pz - 3 -0.203292 1 C px 24 0.177385 5 H s - 22 -0.176498 4 H s 23 0.154980 5 H s - 21 -0.153329 4 H s + 16 0.469630 2 F px 12 0.402089 2 F px + 18 -0.267753 2 F pz 14 -0.229189 2 F pz + 3 -0.185445 1 C px 22 -0.164763 4 H s + 24 0.165378 5 H s - Vector 15 Occ=2.000000D+00 E=-4.994996D-01 - MO Center= -1.0D-01, 2.0D+00, 2.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.987303D-01 + MO Center= -1.1D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.364516 2 F py 13 0.303615 2 F py - 18 -0.296353 2 F pz 14 -0.254584 2 F pz - 16 -0.220238 2 F px 5 0.206453 1 C pz - 19 0.189872 3 H s 12 -0.187917 2 F px + 17 0.390880 2 F py 13 0.326189 2 F py + 18 -0.279001 2 F pz 14 -0.239920 2 F pz + 16 -0.214089 2 F px 5 0.193985 1 C pz + 12 -0.182716 2 F px 19 0.179745 3 H s - Vector 16 Occ=2.000000D+00 E=-3.648455D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.685500D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.565177 6 Cl pz 33 0.536097 6 Cl pz - 29 -0.256494 6 Cl pz + 37 0.580264 6 Cl pz 33 0.551000 6 Cl pz + 29 -0.263561 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.645284D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.683470D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.563246 6 Cl px 31 0.534749 6 Cl px - 27 -0.255788 6 Cl px + 35 0.578575 6 Cl px 31 0.549689 6 Cl px + 27 -0.262898 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.596898D-01 - MO Center= 2.9D-01, -1.6D+00, 1.5D-01, r^2= 1.8D+00 + Vector 18 Occ=2.000000D+00 E=-3.634478D-01 + MO Center= 2.9D-01, -1.6D+00, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.574339 6 Cl py 32 0.547144 6 Cl py - 28 -0.261310 6 Cl py + 36 0.574255 6 Cl py 32 0.546749 6 Cl py + 28 -0.261158 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.395070D-01 - MO Center= -1.9D-01, 1.4D+00, -4.9D-02, r^2= 1.7D+00 + Vector 19 Occ=0.000000D+00 E= 2.285088D-01 + MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.719463 1 C py 20 0.435299 3 H s - 17 0.428027 2 F py 15 -0.390280 2 F s - 4 0.378059 1 C py 9 -0.269144 1 C pz - 13 0.258591 2 F py 7 -0.250095 1 C px - 18 0.155121 2 F pz + 8 0.709918 1 C py 17 0.426501 2 F py + 4 0.385284 1 C py 15 -0.372100 2 F s + 20 0.367496 3 H s 13 0.260872 2 F py + 9 -0.241476 1 C pz 7 -0.232988 1 C px - Vector 20 Occ=0.000000D+00 E= 3.099602D-01 - MO Center= -2.5D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.098514D-01 + MO Center= -2.6D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.231844 1 C s 22 -1.256249 4 H s - 24 -1.235282 5 H s 20 -0.809903 3 H s - 8 -0.486838 1 C py 9 -0.212872 1 C pz - 1 -0.159926 1 C s + 6 2.251374 1 C s 22 -1.262486 4 H s + 24 -1.249564 5 H s 20 -0.804648 3 H s + 8 -0.472028 1 C py 9 -0.215044 1 C pz + 1 -0.159222 1 C s - Vector 21 Occ=0.000000D+00 E= 3.588372D-01 - MO Center= -3.8D-01, 7.4D-01, -5.0D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.585144D-01 + MO Center= -3.7D-01, 7.3D-01, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.487462 5 H s 22 1.470655 4 H s - 7 -1.177790 1 C px 9 0.690515 1 C pz - 3 -0.272928 1 C px 8 -0.162515 1 C py - 5 0.159995 1 C pz + 24 -1.502075 5 H s 22 1.492396 4 H s + 7 -1.188776 1 C px 9 0.700615 1 C pz + 3 -0.271115 1 C px 8 -0.163597 1 C py + 5 0.159820 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.796939D-01 - MO Center= 2.6D-01, 9.7D-01, 6.2D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.791332D-01 + MO Center= 2.6D-01, 9.8D-01, 6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.160816 3 H s 9 -1.312437 1 C pz - 7 -0.726978 1 C px 6 -0.705677 1 C s - 24 -0.677743 5 H s 22 -0.662335 4 H s - 8 -0.360690 1 C py 5 -0.231834 1 C pz - 17 -0.170580 2 F py 15 0.168032 2 F s + 20 2.230135 3 H s 9 -1.333669 1 C pz + 7 -0.744430 1 C px 6 -0.737014 1 C s + 24 -0.684321 5 H s 22 -0.663088 4 H s + 8 -0.353868 1 C py 5 -0.228408 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.386857D-01 - MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 2.5D+00 + Vector 23 Occ=0.000000D+00 E= 7.349585D-01 + MO Center= 2.9D-01, -1.7D+00, 1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.747856 6 Cl s 34 -1.600770 6 Cl s - 26 -0.419778 6 Cl s 6 -0.350983 1 C s - 4 -0.242912 1 C py 32 -0.187357 6 Cl py - 36 0.187238 6 Cl py 8 0.177721 1 C py - 20 0.156241 3 H s + 30 1.750014 6 Cl s 34 -1.602579 6 Cl s + 26 -0.420325 6 Cl s 6 -0.359636 1 C s + 4 -0.242252 1 C py 36 0.176942 6 Cl py + 32 -0.174642 6 Cl py 8 0.172332 1 C py + 20 0.153250 3 H s - Vector 24 Occ=0.000000D+00 E= 8.613341D-01 - MO Center= 1.4D-01, -1.1D+00, 5.2D-02, r^2= 3.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.548186D-01 + MO Center= 1.2D-01, -1.0D+00, 1.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.074193 6 Cl pz 37 -0.985030 6 Cl pz - 9 -0.790988 1 C pz 29 -0.312828 6 Cl pz - 20 0.300902 3 H s 19 0.290982 3 H s - 5 0.280041 1 C pz 21 -0.230212 4 H s - 7 -0.211414 1 C px 22 -0.173075 4 H s + 33 1.007045 6 Cl pz 37 -0.920637 6 Cl pz + 9 -0.819038 1 C pz 20 0.328287 3 H s + 7 -0.323742 1 C px 19 0.322169 3 H s + 31 0.308250 6 Cl px 5 0.293183 1 C pz + 29 -0.293502 6 Cl pz 35 -0.282261 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.648271D-01 + Vector 25 Occ=0.000000D+00 E= 8.607509D-01 MO Center= 2.5D-01, -1.2D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.093615 6 Cl px 35 -1.006263 6 Cl px - 7 -0.623827 1 C px 27 -0.318182 6 Cl px - 23 -0.279205 5 H s 3 0.231501 1 C px - 33 -0.216991 6 Cl pz 32 0.200790 6 Cl py - 37 0.199398 6 Cl pz 21 0.185853 4 H s + 31 1.051214 6 Cl px 35 -0.966856 6 Cl px + 7 -0.605691 1 C px 33 -0.378506 6 Cl pz + 37 0.348027 6 Cl pz 27 -0.305873 6 Cl px + 23 -0.270094 5 H s 3 0.223199 1 C px + 21 0.220135 4 H s 24 -0.181842 5 H s - Vector 26 Occ=0.000000D+00 E= 8.939277D-01 - MO Center= 2.1D-01, -1.2D+00, 1.0D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.899004D-01 + MO Center= 2.1D-01, -1.2D+00, 9.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.062331 6 Cl py 36 -0.951548 6 Cl py - 4 -0.402769 1 C py 6 -0.312154 1 C s - 28 -0.310126 6 Cl py 8 0.295527 1 C py - 31 -0.252686 6 Cl px 35 0.230290 6 Cl px - 19 0.165804 3 H s 33 -0.164844 6 Cl pz + 32 1.063029 6 Cl py 36 -0.953434 6 Cl py + 4 -0.388907 1 C py 6 -0.324689 1 C s + 28 -0.310263 6 Cl py 8 0.278805 1 C py + 31 -0.263583 6 Cl px 35 0.240985 6 Cl px + 33 -0.189096 6 Cl pz 37 0.174912 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.399683D-01 - MO Center= -1.4D-01, 4.4D-01, -1.9D-01, r^2= 3.5D+00 + Vector 27 Occ=0.000000D+00 E= 9.339302D-01 + MO Center= -1.2D-01, 3.4D-01, -1.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.163335 1 C pz 7 0.731782 1 C px - 5 -0.583682 1 C pz 33 0.489205 6 Cl pz - 37 -0.490013 6 Cl pz 19 -0.436801 3 H s - 3 -0.386697 1 C px 23 0.283123 5 H s - 31 0.275938 6 Cl px 35 -0.276583 6 Cl px + 9 1.141850 1 C pz 7 0.725224 1 C px + 5 -0.565057 1 C pz 33 0.520590 6 Cl pz + 37 -0.519993 6 Cl pz 19 -0.429314 3 H s + 3 -0.378419 1 C px 31 0.297867 6 Cl px + 35 -0.297944 6 Cl px 23 0.278546 5 H s - Vector 28 Occ=0.000000D+00 E= 9.542745D-01 - MO Center= -6.6D-02, 7.0D-01, 4.3D-02, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 9.491894D-01 + MO Center= -6.1D-02, 6.7D-01, 4.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.064473 1 C px 9 -0.697049 1 C pz - 3 -0.598906 1 C px 21 -0.463187 4 H s - 23 0.435740 5 H s 35 -0.432749 6 Cl px - 31 0.423364 6 Cl px 5 0.388620 1 C pz - 37 0.288256 6 Cl pz 33 -0.283132 6 Cl pz + 7 1.066650 1 C px 9 -0.703520 1 C pz + 3 -0.592236 1 C px 21 -0.462654 4 H s + 35 -0.437579 6 Cl px 23 0.433237 5 H s + 31 0.428615 6 Cl px 5 0.387051 1 C pz + 37 0.294746 6 Cl pz 33 -0.289875 6 Cl pz center of mass -------------- - x = 0.13533397 y = 0.14970073 z = 0.26623351 + x = 0.12971062 y = 0.14151494 z = 0.25521824 moments of inertia (a.u.) ------------------ - 932.070155870901 107.032690069354 -0.236473198027 - 107.032690069354 29.758799379054 -17.109993514893 - -0.236473198027 -17.109993514893 940.878645466527 + 942.802153659161 106.713242733947 0.236944587760 + 106.713242733947 29.212014117500 -19.922331141565 + 0.236944587760 -19.922331141565 951.499960368973 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.29 1.99 0.40 1.50 1.07 1.34 + 1 C 6 6.30 1.99 0.40 1.50 1.07 1.34 2 F 9 9.48 1.98 0.44 2.43 1.55 3.07 - 3 H 1 0.73 0.52 0.21 - 4 H 1 0.76 0.48 0.29 + 3 H 1 0.73 0.53 0.20 + 4 H 1 0.76 0.48 0.28 5 H 1 0.76 0.48 0.28 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 @@ -33895,19 +25912,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.546923 0.000000 4.149616 - 1 0 1 0 1.710603 0.000000 6.538975 - 1 0 0 1 -0.623390 0.000000 8.454500 + 1 1 0 0 -0.530008 0.000000 3.968599 + 1 0 1 0 1.671044 0.000000 6.262361 + 1 0 0 1 -0.605863 0.000000 8.097353 - 2 2 0 0 -20.299081 0.000000 12.845002 - 2 1 1 0 2.624643 0.000000 -51.163580 - 2 1 0 1 -0.035513 0.000000 1.393377 - 2 0 2 0 -41.660893 0.000000 447.256153 - 2 0 1 1 -0.371658 0.000000 8.703570 - 2 0 0 2 -20.094830 0.000000 10.267538 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.248275 0.000000 12.610093 + 2 1 1 0 2.639524 0.000000 -51.039396 + 2 1 0 1 -0.030752 0.000000 1.035976 + 2 0 2 0 -42.150399 0.000000 452.451122 + 2 0 1 1 -0.460320 0.000000 9.990256 + 2 0 0 2 -20.053176 0.000000 9.926001 NWChem Gradients Module ----------------------- @@ -33924,42 +25938,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.323573 2.048933 -0.168480 0.014449 -0.059459 0.010081 - 2 F -0.323489 5.060268 0.589187 0.018768 0.046047 0.043569 - 3 H 0.650595 1.914005 1.452903 -0.032342 0.042909 -0.045062 - 4 H 0.707342 1.570600 -1.868251 -0.000109 -0.020074 -0.004560 - 5 H -2.165690 1.165451 -0.188143 0.000344 -0.019203 -0.004361 - 6 Cl 0.577071 -3.291005 0.280364 -0.001110 0.009780 0.000334 + 1 C -0.317009 2.023657 -0.162799 0.020981 -0.065811 0.020479 + 2 F -0.329655 5.091926 0.585188 0.017288 0.049162 0.042572 + 3 H 0.641709 1.945794 1.443946 -0.039869 0.041923 -0.058324 + 4 H 0.715454 1.564136 -1.853649 -0.000659 -0.017940 -0.001362 + 5 H -2.155032 1.158963 -0.173371 0.003288 -0.017034 -0.003849 + 6 Cl 0.566789 -3.316224 0.258266 -0.001030 0.009701 0.000483 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.71522288973847 + neb: final energy -595.71077601737568 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.34462307 1.83791892 -0.25321500 2.000 + 2 -0.17416082 5.19272406 0.87917215 1.720 + 3 0.55484062 2.03628651 1.32339616 1.300 + 4 0.68130086 1.46691116 -1.95372761 1.300 + 5 -2.20797874 1.06430130 -0.27211925 1.300 + 6 0.61287766 -3.12989052 0.37407450 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 10, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.340 angstrom**2 + molecular volume = 66.234 angstrom**3 + G(cav/disp) = 1.397 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -33968,31 +26008,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.34894529 1.84225332 -0.26104734 2.000 - 2 -0.17102393 5.17158003 0.88025269 1.720 - 3 0.56729498 2.01779013 1.34243223 1.300 - 4 0.67692086 1.47475774 -1.97086485 1.300 - 5 -2.22292256 1.07161275 -0.28440634 1.300 - 6 0.62093246 -3.10974253 0.39121456 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 177 ) 177 - 2 ( 24, 406 ) 406 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 487 ) 487 - number of -cosmo- surface points = 103 - molecular surface = 90.247 angstrom**2 - molecular volume = 55.699 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -34028,7 +26043,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 74.6s + Forming initial guess at 69.9s Loading old vectors from job with title : @@ -34036,7 +26051,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 74.6s + Starting SCF solution at 69.9s @@ -34050,285 +26065,272 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.917D+04 #integrals = 1.729D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6654317526 2.24D-02 6.11D-03 73.3 - 2 -595.6654796759 4.40D-04 2.54D-04 73.4 - 3 -595.6654800182 7.13D-05 3.47D-05 73.4 - 4 -595.6654800656 1.08D-05 4.46D-06 73.5 - 5 -595.6654799462 1.81D-06 9.56D-07 73.6 - 6 -595.6654800658 6.30D-07 3.10D-07 73.6 + 1 -595.6622744192 2.29D-02 6.29D-03 69.9 + 2 -595.6623217757 5.32D-04 3.03D-04 70.1 + 3 -595.6623218520 8.74D-05 4.51D-05 70.3 + 4 -595.6623218521 1.60D-05 8.00D-06 70.5 + 5 -595.6623218533 2.93D-06 1.45D-06 70.7 + 6 -595.6623218491 5.64D-07 2.66D-07 70.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6654800658 - (electrostatic) solvation energy = 595.6654800658 (******** kcal/mol) + sol phase energy = -595.6623218491 + (electrostatic) solvation energy = 595.6623218491 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.665480065794 - One-electron energy = -1000.443621033054 - Two-electron energy = 318.052612501391 - Nuclear repulsion energy = 80.213427919255 - COSMO energy = 6.512100546614 + Total SCF energy = -595.662321849082 + One-electron energy = -1000.145531847249 + Two-electron energy = 317.866607319048 + Nuclear repulsion energy = 80.049097020728 + COSMO energy = 6.567505658391 - Time for solution = 0.5s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -103.9818 - 2 -25.9990 - 3 -11.2422 - 4 -10.3708 - 5 -7.8338 - 6 -7.8334 - 7 -7.8334 - 8 -1.3900 - 9 -0.9715 - 10 -0.9310 - 11 -0.6499 - 12 -0.6069 - 13 -0.4845 - 14 -0.4844 - 15 -0.4573 - 16 -0.3702 - 17 -0.3697 - 18 -0.3595 - 19 0.1663 - 20 0.3064 - 21 0.3534 - 22 0.3846 - 23 0.7401 - 24 0.8486 - 25 0.8548 - 26 0.9160 - 27 0.9381 - 28 0.9446 + 1 -103.9852 + 2 -25.9974 + 3 -11.2419 + 4 -10.3742 + 5 -7.8372 + 6 -7.8368 + 7 -7.8368 + 8 -1.3883 + 9 -0.9754 + 10 -0.9354 + 11 -0.6548 + 12 -0.6095 + 13 -0.4837 + 14 -0.4834 + 15 -0.4569 + 16 -0.3734 + 17 -0.3731 + 18 -0.3629 + 19 0.1618 + 20 0.3075 + 21 0.3536 + 22 0.3880 + 23 0.7371 + 24 0.8429 + 25 0.8517 + 26 0.9119 + 27 0.9329 + 28 0.9404 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.390002D+00 - MO Center= -9.0D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.388269D+00 + MO Center= -9.2D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.802869 2 F s 10 -0.250654 2 F s - 11 0.237514 2 F s + 15 0.803340 2 F s 10 -0.250709 2 F s + 11 0.237468 2 F s - Vector 9 Occ=2.000000D+00 E=-9.714802D-01 - MO Center= 7.6D-02, -3.0D-01, 4.8D-02, r^2= 2.6D+00 + Vector 9 Occ=2.000000D+00 E=-9.754139D-01 + MO Center= 6.7D-02, -2.6D-01, 4.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.412672 1 C s 30 0.386679 6 Cl s - 34 0.372167 6 Cl s 26 -0.319570 6 Cl s - 2 0.161833 1 C s + 6 0.420453 1 C s 30 0.378253 6 Cl s + 34 0.363547 6 Cl s 26 -0.312482 6 Cl s + 2 0.166164 1 C s 1 -0.150948 1 C s - Vector 10 Occ=2.000000D+00 E=-9.310207D-01 - MO Center= 9.8D-02, -3.8D-01, 6.7D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.353678D-01 + MO Center= 1.1D-01, -4.4D-01, 7.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.425312 1 C s 34 -0.425269 6 Cl s - 30 -0.398569 6 Cl s 26 0.338489 6 Cl s - 2 0.164731 1 C s + 34 -0.432581 6 Cl s 6 0.415477 1 C s + 30 -0.406634 6 Cl s 26 0.345054 6 Cl s + 2 0.162107 1 C s - Vector 11 Occ=2.000000D+00 E=-6.499341D-01 - MO Center= -1.2D-01, 1.1D+00, 1.9D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.547600D-01 + MO Center= -1.3D-01, 1.1D+00, 1.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.335159 1 C pz 19 0.241912 3 H s - 9 0.236178 1 C pz 3 0.186573 1 C px - 17 -0.158595 2 F py + 5 0.337624 1 C pz 19 0.244748 3 H s + 9 0.234551 1 C pz 3 0.189993 1 C px + 17 -0.150720 2 F py - Vector 12 Occ=2.000000D+00 E=-6.068704D-01 - MO Center= -2.6D-01, 9.4D-01, -2.9D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.094893D-01 + MO Center= -2.6D-01, 9.3D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.336174 1 C px 7 0.265276 1 C px - 21 0.222122 4 H s 23 -0.219803 5 H s - 5 -0.198505 1 C pz 22 0.159556 4 H s - 24 -0.157411 5 H s 9 -0.156619 1 C pz + 3 0.337333 1 C px 7 0.263506 1 C px + 21 0.224283 4 H s 23 -0.220698 5 H s + 5 -0.201753 1 C pz 22 0.159783 4 H s + 9 -0.157812 1 C pz 24 -0.157192 5 H s - Vector 13 Occ=2.000000D+00 E=-4.844535D-01 - MO Center= -1.1D-01, 2.6D+00, 4.2D-01, r^2= 8.6D-01 + Vector 13 Occ=2.000000D+00 E=-4.836591D-01 + MO Center= -1.1D-01, 2.6D+00, 4.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.562145 2 F px 12 0.476561 2 F px - 18 0.196447 2 F pz 14 0.166852 2 F pz + 16 0.567694 2 F px 12 0.480812 2 F px + 18 -0.207723 2 F pz 14 -0.175807 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.844069D-01 - MO Center= -8.4D-02, 2.6D+00, 4.0D-01, r^2= 8.3D-01 + Vector 14 Occ=2.000000D+00 E=-4.833937D-01 + MO Center= -8.8D-02, 2.6D+00, 4.2D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.558527 2 F pz 14 0.473554 2 F pz - 16 -0.208884 2 F px 12 -0.176760 2 F px + 18 0.556048 2 F pz 14 0.471406 2 F pz + 16 0.202400 2 F px 12 0.171741 2 F px + 6 -0.161657 1 C s - Vector 15 Occ=2.000000D+00 E=-4.572766D-01 - MO Center= -5.1D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-4.569256D-01 + MO Center= -5.3D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.495163 2 F py 13 0.411881 2 F py - 8 -0.197253 1 C py 32 0.160176 6 Cl py + 17 0.496283 2 F py 13 0.412987 2 F py + 8 -0.200636 1 C py 32 0.164191 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.701526D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.734061D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.539264 6 Cl pz 33 0.515691 6 Cl pz - 29 -0.246288 6 Cl pz 35 0.211041 6 Cl px - 31 0.201657 6 Cl px + 37 0.578501 6 Cl pz 33 0.553671 6 Cl pz + 29 -0.264376 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.696927D-01 - MO Center= 3.3D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.731328D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.535239 6 Cl px 31 0.512592 6 Cl px - 27 -0.244707 6 Cl px 37 -0.211838 6 Cl pz - 33 -0.202862 6 Cl pz + 35 0.574432 6 Cl px 31 0.550143 6 Cl px + 27 -0.262639 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.595137D-01 - MO Center= 2.8D-01, -1.1D+00, 2.4D-01, r^2= 3.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.628692D-01 + MO Center= 2.8D-01, -1.1D+00, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.556260 6 Cl py 32 0.521394 6 Cl py - 28 -0.249406 6 Cl py 17 -0.207892 2 F py - 13 -0.165209 2 F py + 36 0.554797 6 Cl py 32 0.520055 6 Cl py + 28 -0.248781 6 Cl py 17 -0.211006 2 F py + 13 -0.168030 2 F py - Vector 19 Occ=0.000000D+00 E= 1.663151D-01 - MO Center= -1.9D-01, 1.3D+00, -7.1D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.618059D-01 + MO Center= -1.9D-01, 1.3D+00, -6.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.652345 1 C py 4 0.415795 1 C py - 17 0.345280 2 F py 15 -0.246251 2 F s - 13 0.226635 2 F py 6 0.182154 1 C s - 7 -0.177593 1 C px 18 0.172596 2 F pz - 36 0.162739 6 Cl py 9 -0.157804 1 C pz + 8 0.649209 1 C py 4 0.416182 1 C py + 17 0.342579 2 F py 15 -0.240036 2 F s + 13 0.225747 2 F py 6 0.177935 1 C s + 7 -0.177528 1 C px 18 0.170186 2 F pz + 36 0.162153 6 Cl py 9 -0.158639 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.063919D-01 - MO Center= -3.2D-01, 6.8D-01, -4.7D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 3.074963D-01 + MO Center= -3.3D-01, 6.7D-01, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.189288 1 C s 22 -1.297491 4 H s - 24 -1.273186 5 H s 20 -0.644717 3 H s - 8 -0.418787 1 C py 9 -0.304264 1 C pz - 1 -0.154393 1 C s + 6 2.200436 1 C s 22 -1.311419 4 H s + 24 -1.293559 5 H s 20 -0.619027 3 H s + 8 -0.423875 1 C py 9 -0.322021 1 C pz + 1 -0.153232 1 C s - Vector 21 Occ=0.000000D+00 E= 3.534174D-01 - MO Center= -4.1D-01, 6.8D-01, -5.7D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.536091D-01 + MO Center= -4.0D-01, 6.7D-01, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.504638 4 H s 24 -1.511495 5 H s - 7 -1.193990 1 C px 9 0.713721 1 C pz - 3 -0.267464 1 C px 8 -0.163344 1 C py - 5 0.158773 1 C pz + 22 1.515406 4 H s 24 -1.521850 5 H s + 7 -1.200269 1 C px 9 0.716002 1 C pz + 3 -0.266926 1 C px 8 -0.164469 1 C py + 5 0.158533 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.845916D-01 - MO Center= 2.7D-01, 1.0D+00, 6.7D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 3.880133D-01 + MO Center= 2.8D-01, 1.0D+00, 6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.375357 3 H s 9 -1.362987 1 C pz - 6 -0.862790 1 C s 7 -0.771700 1 C px - 24 -0.646437 5 H s 22 -0.600754 4 H s - 8 -0.349657 1 C py 5 -0.212111 1 C pz + 20 2.453915 3 H s 9 -1.379209 1 C pz + 6 -0.946250 1 C s 7 -0.780745 1 C px + 24 -0.632664 5 H s 22 -0.586662 4 H s + 8 -0.360426 1 C py 5 -0.207867 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.400743D-01 - MO Center= 3.5D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.371164D-01 + MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751983 6 Cl s 34 -1.605317 6 Cl s - 26 -0.420095 6 Cl s 6 -0.322164 1 C s - 32 -0.248505 6 Cl py 36 0.241821 6 Cl py - 4 -0.188686 1 C py + 30 1.754051 6 Cl s 34 -1.607750 6 Cl s + 26 -0.420475 6 Cl s 6 -0.337935 1 C s + 32 -0.239995 6 Cl py 36 0.234245 6 Cl py + 4 -0.188587 1 C py - Vector 24 Occ=0.000000D+00 E= 8.485616D-01 - MO Center= 1.0D-01, -8.6D-01, 2.4D-02, r^2= 3.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.428726D-01 + MO Center= 8.6D-02, -8.0D-01, 2.1D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.958941 6 Cl pz 9 0.889757 1 C pz - 37 0.865438 6 Cl pz 7 0.345920 1 C px - 20 -0.345889 3 H s 19 -0.339569 3 H s - 5 -0.334987 1 C pz 31 -0.297511 6 Cl px - 29 0.280212 6 Cl pz 35 0.269370 6 Cl px + 9 0.918749 1 C pz 33 -0.923289 6 Cl pz + 37 0.830735 6 Cl pz 7 0.392282 1 C px + 20 -0.369328 3 H s 19 -0.357163 3 H s + 5 -0.343122 1 C pz 31 -0.323837 6 Cl px + 35 0.292031 6 Cl px 29 0.269994 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.547544D-01 - MO Center= 2.5D-01, -9.9D-01, 1.5D-01, r^2= 3.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.516807D-01 + MO Center= 2.4D-01, -1.0D+00, 1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.001575 6 Cl px 35 -0.910212 6 Cl px - 7 -0.686852 1 C px 33 -0.371464 6 Cl pz - 37 0.337716 6 Cl pz 23 -0.299193 5 H s - 27 -0.292139 6 Cl px 3 0.283872 1 C px - 21 0.249437 4 H s 9 0.193912 1 C pz + 31 0.987293 6 Cl px 35 -0.897727 6 Cl px + 7 -0.682447 1 C px 33 -0.411596 6 Cl pz + 37 0.374578 6 Cl pz 23 -0.295507 5 H s + 27 -0.287939 6 Cl px 3 0.277726 1 C px + 21 0.257490 4 H s 9 0.225371 1 C pz - Vector 26 Occ=0.000000D+00 E= 9.160495D-01 - MO Center= 2.4D-01, -1.1D+00, 1.5D-01, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 9.119103D-01 + MO Center= 2.3D-01, -1.1D+00, 1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.035363 6 Cl py 36 -0.961484 6 Cl py - 31 -0.340493 6 Cl px 33 -0.333470 6 Cl pz - 35 0.324351 6 Cl px 37 0.321364 6 Cl pz - 28 -0.299535 6 Cl py 6 -0.284662 1 C s - 19 0.257164 3 H s 9 -0.254019 1 C pz + 32 1.010111 6 Cl py 36 -0.936445 6 Cl py + 33 -0.375770 6 Cl pz 37 0.363109 6 Cl pz + 31 -0.359237 6 Cl px 35 0.342832 6 Cl px + 6 -0.305849 1 C s 9 -0.291941 1 C pz + 28 -0.292353 6 Cl py 19 0.262582 3 H s - Vector 27 Occ=0.000000D+00 E= 9.381321D-01 - MO Center= -8.0D-02, 1.0D-01, -1.9D-01, r^2= 3.7D+00 + Vector 27 Occ=0.000000D+00 E= 9.329394D-01 + MO Center= -6.2D-02, 5.2D-03, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.055841 1 C pz 7 0.777303 1 C px - 5 -0.515061 1 C pz 37 -0.492401 6 Cl pz - 33 0.481710 6 Cl pz 36 -0.472464 6 Cl py - 32 0.455986 6 Cl py 3 -0.404719 1 C px - 19 -0.346351 3 H s 23 0.333116 5 H s + 9 1.041889 1 C pz 7 0.744142 1 C px + 36 -0.517621 6 Cl py 32 0.508592 6 Cl py + 37 -0.504296 6 Cl pz 5 -0.498808 1 C pz + 33 0.494302 6 Cl pz 3 -0.378696 1 C px + 19 -0.335553 3 H s 23 0.325302 5 H s - Vector 28 Occ=0.000000D+00 E= 9.446370D-01 - MO Center= -4.7D-02, 4.2D-01, 4.9D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.403989D-01 + MO Center= -4.3D-02, 4.1D-01, 4.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.985357 1 C px 9 -0.764340 1 C pz - 3 -0.546212 1 C px 35 -0.511483 6 Cl px - 31 0.491984 6 Cl px 21 -0.452404 4 H s - 5 0.414179 1 C pz 37 0.388727 6 Cl pz - 23 0.383398 5 H s 33 -0.376516 6 Cl pz + 7 1.000412 1 C px 9 -0.741175 1 C pz + 3 -0.551633 1 C px 35 -0.517124 6 Cl px + 31 0.498263 6 Cl px 21 -0.448511 4 H s + 5 0.400777 1 C pz 23 0.389715 5 H s + 37 0.380127 6 Cl pz 33 -0.368634 6 Cl pz center of mass -------------- - x = 0.19264045 y = 0.23502494 z = 0.38195230 + x = 0.18854609 y = 0.22993009 z = 0.37448116 moments of inertia (a.u.) ------------------ - 907.289596905666 95.404884829859 -1.711366451594 - 95.404884829859 35.343323584701 -31.473407469712 - -1.711366451594 -31.473407469712 909.356796370540 + 915.578630258937 95.074256416851 -1.288042896274 + 95.074256416851 34.734185012362 -33.801979373370 + -1.288042896274 -33.801979373370 917.594823372279 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.42 1.46 1.09 1.37 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.52 0.18 + 1 C 6 6.33 1.99 0.42 1.47 1.09 1.36 + 2 F 9 9.55 1.98 0.44 2.43 1.56 3.14 + 3 H 1 0.70 0.53 0.17 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 + 5 H 1 0.74 0.48 0.25 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 Multipole analysis of the density wrt the origin @@ -34338,19 +26340,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.675589 0.000000 5.944258 - 1 0 1 0 0.936985 0.000000 9.296278 - 1 0 0 1 -1.019014 0.000000 12.093799 + 1 1 0 0 -0.664066 0.000000 5.811897 + 1 0 1 0 0.920557 0.000000 9.121390 + 1 0 0 1 -1.006626 0.000000 11.850075 - 2 2 0 0 -20.063595 0.000000 13.269721 - 2 1 1 0 2.364200 0.000000 -44.882366 - 2 1 0 1 -0.119337 0.000000 3.380901 - 2 0 2 0 -43.431550 0.000000 432.863762 - 2 0 1 1 -1.317117 0.000000 16.900806 - 2 0 0 2 -20.201509 0.000000 15.751627 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.038946 0.000000 13.018291 + 2 1 1 0 2.357632 0.000000 -44.770469 + 2 1 0 1 -0.116075 0.000000 3.047010 + 2 0 2 0 -43.723290 0.000000 436.913802 + 2 0 1 1 -1.396160 0.000000 17.930798 + 2 0 0 2 -20.189279 0.000000 15.362517 NWChem Gradients Module ----------------------- @@ -34367,42 +26366,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.348945 1.842253 -0.261047 0.021254 -0.038637 0.028909 - 2 F -0.171024 5.171580 0.880253 0.019508 0.036170 0.042191 - 3 H 0.567295 2.017790 1.342432 -0.042635 0.031026 -0.066169 - 4 H 0.676921 1.474758 -1.970865 -0.001412 -0.019997 -0.000891 - 5 H -2.222923 1.071613 -0.284406 0.004567 -0.018964 -0.004481 - 6 Cl 0.620932 -3.109743 0.391215 -0.001281 0.010401 0.000441 + 1 C -0.344623 1.837919 -0.253215 0.031069 -0.036458 0.045534 + 2 F -0.174161 5.192724 0.879172 0.018548 0.036396 0.041376 + 3 H 0.554841 2.036287 1.323396 -0.053071 0.027671 -0.084711 + 4 H 0.681301 1.466911 -1.953728 -0.002650 -0.019571 0.001832 + 5 H -2.207979 1.064301 -0.272119 0.007580 -0.017998 -0.004146 + 6 Cl 0.612878 -3.129891 0.374075 -0.001476 0.009960 0.000115 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.66548006579421 + neb: final energy -595.66232184908210 neb: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36498306 1.63855537 -0.33479953 2.000 + 2 -0.02115614 5.29541527 1.16965817 1.720 + 3 0.46248996 2.13942380 1.19619843 1.300 + 4 0.64813508 1.37209413 -2.04856630 1.300 + 5 -2.25702103 0.97223762 -0.36672309 1.300 + 6 0.65479170 -2.94947477 0.48181328 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.830 angstrom**2 + molecular volume = 67.286 angstrom**3 + G(cav/disp) = 1.404 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -34411,31 +26436,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36237206 1.61066248 -0.33709367 2.000 - 2 -0.02443858 5.28577860 1.16050387 1.720 - 3 0.47617154 2.14305864 1.22218943 1.300 - 4 0.64834959 1.38411288 -2.06225240 1.300 - 5 -2.27232430 0.98330180 -0.37223848 1.300 - 6 0.65687032 -2.93866297 0.48647220 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 181 ) 181 - 2 ( 25, 423 ) 423 - 3 ( 8, 71 ) 71 - 4 ( 11, 149 ) 149 - 5 ( 14, 143 ) 143 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 108 - molecular surface = 90.605 angstrom**2 - molecular volume = 55.962 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -34471,7 +26471,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 75.6s + Forming initial guess at 71.0s Loading old vectors from job with title : @@ -34479,7 +26479,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 75.6s + Starting SCF solution at 71.0s @@ -34493,291 +26493,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.902D+04 #integrals = 1.756D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6333891196 2.67D-02 6.01D-03 74.3 - 2 -595.6334567833 1.09D-03 8.24D-04 74.3 - 3 -595.6334569835 1.87D-04 1.40D-04 74.4 - 4 -595.6334574104 3.21D-05 2.11D-05 74.5 - 5 -595.6334570834 4.98D-06 2.39D-06 74.6 - 6 -595.6334569551 3.41D-06 1.44D-06 74.6 - 7 -595.6334570333 1.10D-06 4.57D-07 74.7 - 8 -595.6334569857 5.65D-07 3.72D-07 74.8 + 1 -595.6293984767 2.21D-02 5.50D-03 71.1 + 2 -595.6294387840 6.46D-04 4.64D-04 71.2 + 3 -595.6294389118 1.05D-04 7.95D-05 71.5 + 4 -595.6294389145 1.93D-05 1.39D-05 71.7 + 5 -595.6294389162 3.61D-06 2.46D-06 71.9 + 6 -595.6294389070 6.74D-07 4.45D-07 72.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6334569857 - (electrostatic) solvation energy = 595.6334569857 (******** kcal/mol) + sol phase energy = -595.6294389070 + (electrostatic) solvation energy = 595.6294389070 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.633456985680 - One-electron energy = -1000.450225652610 - Two-electron energy = 318.194454575663 - Nuclear repulsion energy = 80.153980247369 - COSMO energy = 6.468333843899 + Total SCF energy = -595.629438906993 + One-electron energy = -1000.306215310085 + Two-electron energy = 318.079384382119 + Nuclear repulsion energy = 80.073154161011 + COSMO energy = 6.524237859962 - Time for solution = 0.6s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -104.0010 - 2 -25.9128 - 3 -11.2513 - 4 -10.3901 - 5 -7.8532 - 6 -7.8523 - 7 -7.8523 - 8 -1.3211 - 9 -0.9932 - 10 -0.9360 - 11 -0.6563 - 12 -0.6201 - 13 -0.4262 - 14 -0.4246 - 15 -0.4178 - 16 -0.3838 - 17 -0.3833 - 18 -0.3552 - 19 0.1227 - 20 0.3022 - 21 0.3490 - 22 0.4074 - 23 0.7384 - 24 0.8309 - 25 0.8395 - 26 0.9248 - 27 0.9373 - 28 0.9389 + 1 -104.0018 + 2 -25.9179 + 3 -11.2515 + 4 -10.3909 + 5 -7.8540 + 6 -7.8532 + 7 -7.8531 + 8 -1.3247 + 9 -0.9956 + 10 -0.9402 + 11 -0.6636 + 12 -0.6215 + 13 -0.4285 + 14 -0.4280 + 15 -0.4211 + 16 -0.3852 + 17 -0.3848 + 18 -0.3583 + 19 0.1195 + 20 0.3031 + 21 0.3483 + 22 0.4106 + 23 0.7363 + 24 0.8280 + 25 0.8385 + 26 0.9220 + 27 0.9323 + 28 0.9337 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.321059D+00 - MO Center= -1.3D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.324726D+00 + MO Center= -1.2D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.813981 2 F s 10 -0.251527 2 F s - 11 0.233600 2 F s + 15 0.813618 2 F s 10 -0.251519 2 F s + 11 0.233866 2 F s - Vector 9 Occ=2.000000D+00 E=-9.932461D-01 - MO Center= 1.0D-01, -4.5D-01, 6.2D-02, r^2= 2.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.955767D-01 + MO Center= 8.4D-02, -3.6D-01, 5.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413987 6 Cl s 6 0.395572 1 C s - 34 0.384513 6 Cl s 26 -0.338959 6 Cl s - 2 0.154722 1 C s + 6 0.410188 1 C s 30 0.399061 6 Cl s + 34 0.370558 6 Cl s 26 -0.326772 6 Cl s + 2 0.162099 1 C s - Vector 10 Occ=2.000000D+00 E=-9.360425D-01 - MO Center= 6.4D-02, -2.4D-01, 3.6D-02, r^2= 2.7D+00 + Vector 10 Occ=2.000000D+00 E=-9.402352D-01 + MO Center= 8.6D-02, -3.2D-01, 5.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.456307 1 C s 34 -0.407967 6 Cl s - 30 -0.377006 6 Cl s 26 0.320368 6 Cl s - 2 0.181254 1 C s 1 -0.160701 1 C s + 6 0.439505 1 C s 34 -0.421462 6 Cl s + 30 -0.391999 6 Cl s 26 0.332660 6 Cl s + 2 0.176039 1 C s 1 -0.155690 1 C s - Vector 11 Occ=2.000000D+00 E=-6.563387D-01 - MO Center= -1.2D-01, 9.9D-01, -1.6D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.635926D-01 + MO Center= -1.3D-01, 9.9D-01, -3.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.349032 1 C pz 19 0.254476 3 H s - 9 0.251031 1 C pz 3 0.192740 1 C px + 5 0.350688 1 C pz 19 0.255772 3 H s + 9 0.247867 1 C pz 3 0.194476 1 C px - Vector 12 Occ=2.000000D+00 E=-6.200555D-01 + Vector 12 Occ=2.000000D+00 E=-6.215158D-01 MO Center= -2.8D-01, 7.6D-01, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.350371 1 C px 7 0.258606 1 C px - 21 0.232923 4 H s 23 -0.229203 5 H s - 5 -0.208857 1 C pz 22 0.163386 4 H s - 24 -0.160484 5 H s 9 -0.154244 1 C pz + 3 0.350457 1 C px 7 0.257301 1 C px + 21 0.233621 4 H s 23 -0.229169 5 H s + 5 -0.210070 1 C pz 22 0.163559 4 H s + 24 -0.161048 5 H s 9 -0.155002 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.261658D-01 - MO Center= 7.7D-02, 1.2D+00, 4.0D-01, r^2= 4.7D+00 + Vector 13 Occ=2.000000D+00 E=-4.284839D-01 + MO Center= -9.0D-03, 2.7D+00, 5.9D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.369095 2 F pz 14 0.304084 2 F pz - 32 0.301240 6 Cl py 36 0.273241 6 Cl py - 8 -0.218940 1 C py 16 0.187105 2 F px - 17 0.182746 2 F py 12 0.154366 2 F px + 16 0.577792 2 F px 12 0.475686 2 F px + 18 -0.203487 2 F pz 14 -0.167295 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.246290D-01 - MO Center= -1.6D-02, 2.8D+00, 6.0D-01, r^2= 5.5D-01 + Vector 14 Occ=2.000000D+00 E=-4.279867D-01 + MO Center= 5.0D-02, 1.6D+00, 4.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.536949 2 F px 12 0.441226 2 F px - 18 -0.318036 2 F pz 14 -0.261251 2 F pz + 18 0.483864 2 F pz 14 0.399138 2 F pz + 32 0.256193 6 Cl py 36 0.230018 6 Cl py + 8 -0.206311 1 C py - Vector 15 Occ=2.000000D+00 E=-4.178174D-01 - MO Center= 2.4D-02, 2.1D+00, 5.2D-01, r^2= 2.8D+00 + Vector 15 Occ=2.000000D+00 E=-4.210864D-01 + MO Center= 4.0D-02, 1.8D+00, 4.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.384318 2 F py 18 -0.327432 2 F pz - 13 0.318985 2 F py 14 -0.270217 2 F pz - 16 -0.255947 2 F px 12 -0.211526 2 F px - 36 0.191918 6 Cl py 32 0.189074 6 Cl py - 20 -0.174183 3 H s 6 0.166657 1 C s + 17 0.420505 2 F py 13 0.348946 2 F py + 18 -0.258932 2 F pz 32 0.228413 6 Cl py + 36 0.226819 6 Cl py 14 -0.214416 2 F pz + 16 -0.214821 2 F px 12 -0.177981 2 F px + 20 -0.154016 3 H s - Vector 16 Occ=2.000000D+00 E=-3.837863D-01 + Vector 16 Occ=2.000000D+00 E=-3.851619D-01 MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.523080 6 Cl pz 33 0.512376 6 Cl pz - 29 -0.243421 6 Cl pz 35 0.222075 6 Cl px - 31 0.217092 6 Cl px + 37 0.538440 6 Cl pz 33 0.526387 6 Cl pz + 29 -0.250185 6 Cl pz 35 0.186352 6 Cl px + 31 0.181776 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.832984D-01 + Vector 17 Occ=2.000000D+00 E=-3.847757D-01 MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.520575 6 Cl px 31 0.511072 6 Cl px - 27 -0.242644 6 Cl px 37 -0.227917 6 Cl pz - 33 -0.223790 6 Cl pz + 35 0.535259 6 Cl px 31 0.524060 6 Cl px + 27 -0.248961 6 Cl px 37 -0.191866 6 Cl pz + 33 -0.187880 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.552413D-01 - MO Center= 1.8D-01, 4.7D-01, 4.2D-01, r^2= 5.5D+00 + Vector 18 Occ=2.000000D+00 E=-3.582884D-01 + MO Center= 1.9D-01, 3.9D-01, 4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.443856 6 Cl py 32 0.400991 6 Cl py - 17 -0.397820 2 F py 13 -0.318644 2 F py - 28 -0.192160 6 Cl py 18 -0.169988 2 F pz + 36 0.450552 6 Cl py 32 0.408206 6 Cl py + 17 -0.385940 2 F py 13 -0.309623 2 F py + 28 -0.195620 6 Cl py 18 -0.173628 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.226757D-01 - MO Center= -1.6D-01, 9.1D-01, -9.7D-02, r^2= 2.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.194925D-01 + MO Center= -1.6D-01, 9.5D-01, -9.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.679925 1 C py 4 0.429265 1 C py - 36 0.266080 6 Cl py 17 0.229915 2 F py - 32 0.178317 6 Cl py 7 -0.164456 1 C px - 13 0.156512 2 F py 18 0.151893 2 F pz + 8 0.669719 1 C py 4 0.427643 1 C py + 36 0.254520 6 Cl py 17 0.232615 2 F py + 32 0.174400 6 Cl py 7 -0.168819 1 C px + 13 0.158690 2 F py 18 0.155782 2 F pz - Vector 20 Occ=0.000000D+00 E= 3.022473D-01 - MO Center= -3.9D-01, 6.2D-01, -6.0D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 3.030591D-01 + MO Center= -4.0D-01, 6.1D-01, -6.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.135769 1 C s 22 -1.343011 4 H s - 24 -1.328633 5 H s 9 -0.439807 1 C pz - 20 -0.421453 3 H s 8 -0.292625 1 C py - 7 -0.205875 1 C px 1 -0.152753 1 C s + 6 2.139904 1 C s 22 -1.354148 4 H s + 24 -1.343473 5 H s 9 -0.449210 1 C pz + 20 -0.401934 3 H s 8 -0.332699 1 C py + 7 -0.207039 1 C px 1 -0.151118 1 C s - Vector 21 Occ=0.000000D+00 E= 3.490069D-01 - MO Center= -4.3D-01, 6.2D-01, -6.4D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.482697D-01 + MO Center= -4.3D-01, 6.2D-01, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.536253 4 H s 24 -1.542096 5 H s - 7 -1.226188 1 C px 9 0.721745 1 C pz - 3 -0.263747 1 C px 8 -0.165357 1 C py - 5 0.154900 1 C pz + 22 1.537484 4 H s 24 -1.542326 5 H s + 7 -1.222583 1 C px 9 0.720278 1 C pz + 3 -0.264342 1 C px 8 -0.165376 1 C py + 5 0.155470 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.074104D-01 - MO Center= 2.8D-01, 1.1D+00, 7.0D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.106068D-01 + MO Center= 2.9D-01, 1.1D+00, 7.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.520277 3 H s 9 -1.354556 1 C pz - 6 -1.067644 1 C s 7 -0.741625 1 C px - 24 -0.555454 5 H s 22 -0.518158 4 H s - 8 -0.477569 1 C py 5 -0.195845 1 C pz - 15 -0.174030 2 F s + 20 2.614755 3 H s 9 -1.381253 1 C pz + 6 -1.167129 1 C s 7 -0.757429 1 C px + 24 -0.545862 5 H s 22 -0.507106 4 H s + 8 -0.482057 1 C py 5 -0.190606 1 C pz + 15 -0.171525 2 F s - Vector 23 Occ=0.000000D+00 E= 7.384464D-01 - MO Center= 4.0D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 7.363339D-01 + MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.744087 6 Cl s 34 -1.610742 6 Cl s - 26 -0.414770 6 Cl s 32 -0.313973 6 Cl py - 36 0.287981 6 Cl py 6 -0.279031 1 C s + 30 1.746190 6 Cl s 34 -1.611101 6 Cl s + 26 -0.415651 6 Cl s 6 -0.304609 1 C s + 32 -0.302730 6 Cl py 36 0.280373 6 Cl py - Vector 24 Occ=0.000000D+00 E= 8.308610D-01 - MO Center= 1.2D-01, -8.2D-01, 5.9D-02, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.279585D-01 + MO Center= 1.0D-01, -7.5D-01, 3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.912035 6 Cl pz 9 0.833538 1 C pz - 37 0.807573 6 Cl pz 7 0.349473 1 C px - 19 -0.347460 3 H s 31 -0.343399 6 Cl px - 5 -0.335555 1 C pz 32 -0.309940 6 Cl py - 20 -0.304827 3 H s 35 0.303815 6 Cl px + 9 0.885209 1 C pz 33 -0.887259 6 Cl pz + 37 0.784377 6 Cl pz 7 0.383442 1 C px + 19 -0.363454 3 H s 5 -0.345293 1 C pz + 20 -0.346621 3 H s 31 -0.340088 6 Cl px + 32 -0.317984 6 Cl py 35 0.300460 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.394517D-01 - MO Center= 2.5D-01, -8.8D-01, 1.7D-01, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.385097D-01 + MO Center= 2.4D-01, -8.7D-01, 1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.958984 6 Cl px 35 -0.860042 6 Cl px - 7 -0.684556 1 C px 33 -0.420534 6 Cl pz - 37 0.378225 6 Cl pz 3 0.300276 1 C px - 23 -0.295879 5 H s 27 -0.280142 6 Cl px - 9 0.269668 1 C pz 21 0.268807 4 H s + 31 0.952271 6 Cl px 35 -0.855396 6 Cl px + 7 -0.694464 1 C px 33 -0.429803 6 Cl pz + 37 0.387167 6 Cl pz 3 0.299983 1 C px + 23 -0.298442 5 H s 27 -0.278132 6 Cl px + 9 0.275203 1 C pz 21 0.272985 4 H s - Vector 26 Occ=0.000000D+00 E= 9.247912D-01 - MO Center= 2.3D-01, -1.1D+00, 1.4D-01, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 9.220063D-01 + MO Center= 2.4D-01, -1.0D+00, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.110882 6 Cl py 32 1.080711 6 Cl py - 34 -0.455314 6 Cl s 30 0.425707 6 Cl s - 35 0.338490 6 Cl px 31 -0.330746 6 Cl px - 8 -0.316490 1 C py 28 -0.307039 6 Cl py - 37 0.283071 6 Cl pz 33 -0.278304 6 Cl pz + 36 -0.981271 6 Cl py 32 0.976279 6 Cl py + 37 0.441886 6 Cl pz 33 -0.433888 6 Cl pz + 35 0.419726 6 Cl px 31 -0.412701 6 Cl px + 34 -0.374512 6 Cl s 30 0.358452 6 Cl s + 8 -0.325567 1 C py 19 0.316621 3 H s - Vector 27 Occ=0.000000D+00 E= 9.372785D-01 - MO Center= 7.4D-02, 2.2D-01, -1.0D-01, r^2= 3.4D+00 + Vector 27 Occ=0.000000D+00 E= 9.323187D-01 + MO Center= 1.9D-02, 5.1D-02, -1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.293340 1 C px 3 -0.680087 1 C px - 35 -0.666085 6 Cl px 31 0.622096 6 Cl px - 23 0.483083 5 H s 36 -0.265599 6 Cl py - 8 0.236366 1 C py 32 0.232009 6 Cl py - 19 -0.218740 3 H s 9 0.203037 1 C pz + 7 1.130188 1 C px 9 0.617398 1 C pz + 3 -0.582926 1 C px 36 -0.557707 6 Cl py + 32 0.511799 6 Cl py 35 -0.508958 6 Cl px + 31 0.479189 6 Cl px 23 0.471563 5 H s + 5 -0.274447 1 C pz 19 -0.250074 3 H s - Vector 28 Occ=0.000000D+00 E= 9.388769D-01 - MO Center= -1.8D-01, 1.1D-01, -2.3D-02, r^2= 3.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.337384D-01 + MO Center= -1.1D-01, 1.7D-01, 3.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.347012 1 C pz 37 -0.711581 6 Cl pz - 5 -0.678499 1 C pz 33 0.668730 6 Cl pz - 21 0.436347 4 H s 19 -0.307962 3 H s - 20 -0.202616 3 H s 22 0.195385 4 H s - 29 -0.187305 6 Cl pz 36 -0.177229 6 Cl py + 9 1.151324 1 C pz 37 -0.601234 6 Cl pz + 5 -0.582314 1 C pz 7 -0.567832 1 C px + 33 0.567092 6 Cl pz 21 0.493185 4 H s + 35 0.375385 6 Cl px 31 -0.345977 6 Cl px + 3 0.312167 1 C px 36 -0.221628 6 Cl py center of mass -------------- - x = 0.24641655 y = 0.31212006 z = 0.48980755 + x = 0.24583329 y = 0.31375496 z = 0.49026685 moments of inertia (a.u.) ------------------ - 889.335681814558 82.584339621862 -3.865807252616 - 82.584339621862 42.947435154618 -48.880217079915 - -3.865807252616 -48.880217079915 883.072742394991 + 894.518946716024 82.479404873788 -3.767027212657 + 82.479404873788 42.882564203820 -50.170273868906 + -3.767027212657 -50.170273868906 888.043546591824 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.44 1.12 1.37 - 2 F 9 9.69 1.98 0.43 2.45 1.57 3.25 - 3 H 1 0.67 0.51 0.16 + 1 C 6 6.35 1.99 0.44 1.45 1.11 1.35 + 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 + 3 H 1 0.67 0.52 0.15 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 + 5 H 1 0.72 0.48 0.23 + 6 Cl 17 17.87 2.00 1.96 5.91 1.06 2.94 0.98 3.03 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -34786,19 +26771,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.791076 0.000000 7.624813 - 1 0 1 0 -0.264506 0.000000 11.789185 - 1 0 0 1 -1.490536 0.000000 15.479699 + 1 1 0 0 -0.797365 0.000000 7.604759 + 1 0 1 0 -0.193371 0.000000 11.832754 + 1 0 0 1 -1.492204 0.000000 15.489861 - 2 2 0 0 -19.773310 0.000000 13.938947 - 2 1 1 0 1.720498 0.000000 -37.796523 - 2 1 0 1 -0.248597 0.000000 6.000764 - 2 0 2 0 -46.284833 0.000000 421.303432 - 2 0 1 1 -3.181576 0.000000 27.045822 - 2 0 0 2 -20.556349 0.000000 22.711048 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.786859 0.000000 13.820211 + 2 1 1 0 1.714248 0.000000 -37.744098 + 2 1 0 1 -0.256425 0.000000 5.926936 + 2 0 2 0 -46.234282 0.000000 423.776834 + 2 0 1 1 -3.187596 0.000000 27.686080 + 2 0 0 2 -20.579205 0.000000 22.693895 NWChem Gradients Module ----------------------- @@ -34815,42 +26797,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.362372 1.610662 -0.337094 0.021524 0.019217 0.042549 - 2 F -0.024439 5.285779 1.160504 0.011599 0.013997 0.023793 - 3 H 0.476172 2.143059 1.222189 -0.039536 -0.005223 -0.069908 - 4 H 0.648350 1.384113 -2.062252 -0.002118 -0.015875 0.004393 - 5 H -2.272324 0.983302 -0.372238 0.008617 -0.014873 -0.002065 - 6 Cl 0.656870 -2.938663 0.486472 -0.000086 0.002758 0.001238 + 1 C -0.364983 1.638555 -0.334800 0.033187 0.024562 0.064935 + 2 F -0.021156 5.295415 1.169658 0.012133 0.014740 0.024218 + 3 H 0.462490 2.139424 1.196198 -0.052497 -0.010204 -0.093370 + 4 H 0.648135 1.372094 -2.048566 -0.003255 -0.017542 0.005881 + 5 H -2.257021 0.972238 -0.366723 0.010995 -0.015784 -0.002317 + 6 Cl 0.654792 -2.949475 0.481813 -0.000563 0.004228 0.000652 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 5 - neb: final energy -595.63345698567980 + neb: final energy -595.62943890699250 neb: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.38347059 1.44897235 -0.40935509 2.000 + 2 0.13480303 5.38777002 1.46216434 1.720 + 3 0.36430701 2.24160572 1.05837885 1.300 + 4 0.61266232 1.27405418 -2.14083546 1.300 + 5 -2.30224671 0.87776364 -0.46277611 1.300 + 6 0.69620145 -2.76191448 0.59000441 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 108.307 angstrom**2 + molecular volume = 67.159 angstrom**3 + G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -34859,31 +26867,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.37288894 1.39908578 -0.40292931 2.000 - 2 0.12812447 5.38000469 1.44692559 1.720 - 3 0.37366530 2.26397820 1.08195500 1.300 - 4 0.61493318 1.28742141 -2.15003136 1.300 - 5 -2.31402577 0.89104511 -0.46271174 1.300 - 6 0.69244826 -2.75328375 0.58437277 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 181 ) 181 - 2 ( 26, 444 ) 444 - 3 ( 7, 42 ) 42 - 4 ( 13, 152 ) 152 - 5 ( 14, 145 ) 145 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.451 angstrom**2 - molecular volume = 55.922 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -34919,7 +26902,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 76.8s + Forming initial guess at 72.3s Loading old vectors from job with title : @@ -34927,7 +26910,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 76.8s + Starting SCF solution at 72.3s @@ -34941,288 +26924,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.772D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6291209061 4.17D-02 1.30D-02 75.4 - 2 -595.6293072092 2.42D-03 1.45D-03 75.5 - 3 -595.6293101062 4.67D-04 3.13D-04 75.6 - 4 -595.6293105819 9.08D-05 6.26D-05 75.7 - 5 -595.6293107567 1.84D-05 1.27D-05 75.7 - 6 -595.6293108971 6.35D-07 2.59D-07 75.8 + 1 -595.6228361380 3.35D-02 1.05D-02 72.3 + 2 -595.6229475236 1.81D-03 1.18D-03 72.5 + 3 -595.6229487957 3.43D-04 2.11D-04 72.7 + 4 -595.6229488381 6.77D-05 4.41D-05 72.9 + 5 -595.6229488402 1.34D-05 8.88D-06 73.1 + 6 -595.6229488417 2.64D-06 1.76D-06 73.3 + 7 -595.6229488475 5.13D-07 3.22D-07 73.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6293108971 - (electrostatic) solvation energy = 595.6293108971 (******** kcal/mol) + sol phase energy = -595.6229488475 + (electrostatic) solvation energy = 595.6229488475 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.629310897060 - One-electron energy = -1001.411296303088 - Two-electron energy = 318.712148539638 - Nuclear repulsion energy = 80.648508286190 - COSMO energy = 6.421328580200 + Total SCF energy = -595.622948847509 + One-electron energy = -1001.058410677580 + Two-electron energy = 318.504025446210 + Nuclear repulsion energy = 80.444088358340 + COSMO energy = 6.487348025521 - Time for solution = 0.6s + Time for solution = 1.1s Final eigenvalues ----------------- 1 - 1 -104.0284 - 2 -25.8475 - 3 -11.2438 - 4 -10.4179 - 5 -7.8812 - 6 -7.8796 - 7 -7.8796 - 8 -1.2713 - 9 -1.0184 - 10 -0.9348 - 11 -0.6466 - 12 -0.6204 - 13 -0.4268 - 14 -0.4036 - 15 -0.4023 - 16 -0.3765 - 17 -0.3718 - 18 -0.3429 - 19 0.1143 - 20 0.3021 - 21 0.3474 - 22 0.4472 - 23 0.7345 - 24 0.8167 - 25 0.8261 - 26 0.9097 - 27 0.9380 - 28 0.9444 + 1 -104.0264 + 2 -25.8519 + 3 -11.2479 + 4 -10.4158 + 5 -7.8790 + 6 -7.8776 + 7 -7.8776 + 8 -1.2745 + 9 -1.0186 + 10 -0.9413 + 11 -0.6591 + 12 -0.6249 + 13 -0.4248 + 14 -0.4028 + 15 -0.4017 + 16 -0.3800 + 17 -0.3752 + 18 -0.3461 + 19 0.1069 + 20 0.3014 + 21 0.3457 + 22 0.4468 + 23 0.7330 + 24 0.8152 + 25 0.8262 + 26 0.9110 + 27 0.9314 + 28 0.9353 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.271279D+00 - MO Center= 6.7D-02, 2.8D+00, 7.6D-01, r^2= 4.0D-01 + Vector 8 Occ=2.000000D+00 E=-1.274511D+00 + MO Center= 7.0D-02, 2.8D+00, 7.7D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.820213 2 F s 10 -0.251909 2 F s - 11 0.230255 2 F s + 15 0.820266 2 F s 10 -0.251927 2 F s + 11 0.230415 2 F s - Vector 9 Occ=2.000000D+00 E=-1.018408D+00 - MO Center= 1.7D-01, -7.0D-01, 1.2D-01, r^2= 1.9D+00 + Vector 9 Occ=2.000000D+00 E=-1.018554D+00 + MO Center= 1.4D-01, -5.9D-01, 1.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.464361 6 Cl s 34 0.417381 6 Cl s - 26 -0.376997 6 Cl s 6 0.350101 1 C s + 30 0.446226 6 Cl s 34 0.401626 6 Cl s + 6 0.373410 1 C s 26 -0.362500 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.348435D-01 - MO Center= -1.3D-02, 3.5D-02, -4.1D-02, r^2= 2.4D+00 + Vector 10 Occ=2.000000D+00 E=-9.412793D-01 + MO Center= 1.7D-02, -6.3D-02, -7.1D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.518732 1 C s 34 -0.361185 6 Cl s - 30 -0.326488 6 Cl s 26 0.276821 6 Cl s - 2 0.196661 1 C s 1 -0.177911 1 C s + 6 0.498003 1 C s 34 -0.380799 6 Cl s + 30 -0.348935 6 Cl s 26 0.295297 6 Cl s + 2 0.192302 1 C s 1 -0.172390 1 C s - Vector 11 Occ=2.000000D+00 E=-6.466494D-01 - MO Center= -1.3D-01, 9.0D-01, -4.5D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.591043D-01 + MO Center= -1.4D-01, 9.0D-01, -6.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.341747 1 C pz 9 0.258835 1 C pz - 19 0.253633 3 H s 3 0.184587 1 C px - 4 0.156170 1 C py + 5 0.345561 1 C pz 9 0.256348 1 C pz + 19 0.256369 3 H s 3 0.188114 1 C px + 4 0.157957 1 C py - Vector 12 Occ=2.000000D+00 E=-6.203620D-01 - MO Center= -2.9D-01, 6.5D-01, -4.1D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-6.249315D-01 + MO Center= -2.9D-01, 6.6D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.348499 1 C px 7 0.257744 1 C px - 21 0.232960 4 H s 23 -0.228230 5 H s - 5 -0.208509 1 C pz 22 0.164004 4 H s - 24 -0.160782 5 H s 9 -0.154905 1 C pz + 3 0.349862 1 C px 7 0.256153 1 C px + 21 0.234504 4 H s 23 -0.228551 5 H s + 5 -0.210934 1 C pz 22 0.162954 4 H s + 24 -0.160459 5 H s 9 -0.155913 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.268147D-01 - MO Center= 2.4D-01, -5.8D-01, 2.8D-01, r^2= 3.6D+00 + Vector 13 Occ=2.000000D+00 E=-4.247985D-01 + MO Center= 2.4D-01, -5.5D-01, 2.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.464511 6 Cl py 36 0.436855 6 Cl py - 28 -0.221066 6 Cl py 8 -0.176770 1 C py - 17 0.164842 2 F py + 32 0.461800 6 Cl py 36 0.438015 6 Cl py + 28 -0.219824 6 Cl py 8 -0.175995 1 C py + 17 0.169785 2 F py - Vector 14 Occ=2.000000D+00 E=-4.035796D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-4.028313D-01 + MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.495192 6 Cl pz 37 0.486566 6 Cl pz - 31 0.261321 6 Cl px 35 0.256868 6 Cl px - 29 -0.233412 6 Cl pz + 33 0.504708 6 Cl pz 37 0.498811 6 Cl pz + 29 -0.238179 6 Cl pz 31 0.239124 6 Cl px + 35 0.236333 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.023337D-01 - MO Center= 3.6D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-4.017112D-01 + MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.498448 6 Cl px 35 0.489634 6 Cl px - 33 -0.274592 6 Cl pz 37 -0.269706 6 Cl pz - 27 -0.234759 6 Cl px + 31 0.507202 6 Cl px 35 0.500925 6 Cl px + 33 -0.252747 6 Cl pz 37 -0.249752 6 Cl pz + 27 -0.239175 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.764970D-01 - MO Center= 6.7D-02, 2.8D+00, 7.6D-01, r^2= 5.1D-01 + Vector 16 Occ=2.000000D+00 E=-3.799781D-01 + MO Center= 7.1D-02, 2.8D+00, 7.6D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.548602 2 F px 12 0.440005 2 F px - 18 -0.317466 2 F pz 14 -0.254633 2 F pz + 16 0.553112 2 F px 12 0.444024 2 F px + 18 -0.308252 2 F pz 14 -0.247659 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.718128D-01 - MO Center= 7.3D-02, 2.7D+00, 7.5D-01, r^2= 8.8D-01 + Vector 17 Occ=2.000000D+00 E=-3.752366D-01 + MO Center= 7.7D-02, 2.7D+00, 7.5D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.484369 2 F pz 14 0.386941 2 F pz - 16 0.313084 2 F px 12 0.251611 2 F px - 20 0.245887 3 H s 17 -0.227123 2 F py - 6 -0.192527 1 C s 13 -0.191759 2 F py + 18 0.475470 2 F pz 14 0.380291 2 F pz + 16 0.300149 2 F px 17 -0.258443 2 F py + 20 0.255765 3 H s 12 0.241466 2 F px + 13 -0.217071 2 F py 6 -0.203474 1 C s - Vector 18 Occ=2.000000D+00 E=-3.429196D-01 - MO Center= 1.1D-01, 2.1D+00, 6.6D-01, r^2= 3.2D+00 + Vector 18 Occ=2.000000D+00 E=-3.460633D-01 + MO Center= 1.2D-01, 2.0D+00, 6.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.523182 2 F py 13 0.420735 2 F py - 36 -0.260120 6 Cl py 32 -0.223437 6 Cl py - 18 0.220371 2 F pz 6 0.205640 1 C s - 14 0.173911 2 F pz + 17 0.508814 2 F py 13 0.409315 2 F py + 36 -0.270137 6 Cl py 18 0.242038 2 F pz + 32 -0.233159 6 Cl py 6 0.190658 1 C s + 14 0.191184 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.143279D-01 - MO Center= -1.1D-01, 4.9D-01, -1.1D-01, r^2= 2.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.068782D-01 + MO Center= -1.3D-01, 5.7D-01, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.731621 1 C py 4 0.408246 1 C py - 36 0.393301 6 Cl py 32 0.229681 6 Cl py - 7 -0.182787 1 C px 34 0.151800 6 Cl s - 9 -0.150791 1 C pz + 8 0.717709 1 C py 4 0.409957 1 C py + 36 0.369128 6 Cl py 32 0.222091 6 Cl py + 7 -0.185951 1 C px 9 -0.157137 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.020984D-01 - MO Center= -4.4D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.013539D-01 + MO Center= -4.4D-01, 5.5D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.092084 1 C s 22 -1.365081 4 H s - 24 -1.361163 5 H s 9 -0.542866 1 C pz - 20 -0.286071 3 H s 7 -0.284332 1 C px - 8 -0.190219 1 C py 1 -0.150150 1 C s + 6 2.096208 1 C s 22 -1.371652 4 H s + 24 -1.373793 5 H s 9 -0.540247 1 C pz + 7 -0.276295 1 C px 20 -0.269171 3 H s + 8 -0.251617 1 C py - Vector 21 Occ=0.000000D+00 E= 3.473897D-01 - MO Center= -4.5D-01, 5.7D-01, -6.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.457320D-01 + MO Center= -4.4D-01, 5.7D-01, -6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.545722 4 H s 24 -1.550569 5 H s - 7 -1.247397 1 C px 9 0.724163 1 C pz - 3 -0.258052 1 C px 8 -0.166785 1 C py - 5 0.150287 1 C pz + 22 1.550012 4 H s 24 -1.548075 5 H s + 7 -1.241283 1 C px 9 0.723199 1 C pz + 3 -0.259643 1 C px 8 -0.165909 1 C py + 5 0.151385 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.472311D-01 + Vector 22 Occ=0.000000D+00 E= 4.468195D-01 MO Center= 2.5D-01, 1.2D+00, 6.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.587671 3 H s 9 -1.300031 1 C pz - 6 -1.209260 1 C s 8 -0.686389 1 C py - 7 -0.671586 1 C px 24 -0.471290 5 H s - 22 -0.445867 4 H s 15 -0.297548 2 F s - 17 0.263702 2 F py 5 -0.187054 1 C pz + 20 2.693099 3 H s 9 -1.347192 1 C pz + 6 -1.303068 1 C s 7 -0.701626 1 C px + 8 -0.680403 1 C py 24 -0.478607 5 H s + 22 -0.449294 4 H s 15 -0.286627 2 F s + 17 0.254359 2 F py 5 -0.180958 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.345184D-01 + Vector 23 Occ=0.000000D+00 E= 7.329879D-01 MO Center= 4.5D-01, -1.7D+00, 3.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.727294 6 Cl s 34 -1.622326 6 Cl s - 26 -0.404779 6 Cl s 32 -0.377992 6 Cl py - 36 0.319107 6 Cl py 6 -0.243768 1 C s + 30 1.731059 6 Cl s 34 -1.619589 6 Cl s + 26 -0.406907 6 Cl s 32 -0.360889 6 Cl py + 36 0.311501 6 Cl py 6 -0.273635 1 C s - Vector 24 Occ=0.000000D+00 E= 8.167374D-01 - MO Center= 1.9D-01, -8.7D-01, 1.5D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.152287D-01 + MO Center= 1.6D-01, -8.0D-01, 1.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.902853 6 Cl pz 37 -0.790969 6 Cl pz - 9 -0.655309 1 C pz 32 0.397894 6 Cl py - 31 0.374571 6 Cl px 36 -0.371256 6 Cl py - 19 0.332285 3 H s 35 -0.324743 6 Cl px - 8 -0.320233 1 C py 5 0.292912 1 C pz + 33 0.885329 6 Cl pz 37 -0.773222 6 Cl pz + 9 -0.743274 1 C pz 32 0.399924 6 Cl py + 36 -0.368658 6 Cl py 8 -0.353117 1 C py + 19 0.350307 3 H s 31 0.344894 6 Cl px + 5 0.311589 1 C pz 7 -0.309017 1 C px - Vector 25 Occ=0.000000D+00 E= 8.261330D-01 - MO Center= 2.7D-01, -9.4D-01, 2.2D-01, r^2= 2.7D+00 + Vector 25 Occ=0.000000D+00 E= 8.262324D-01 + MO Center= 2.7D-01, -8.9D-01, 2.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.967096 6 Cl px 35 -0.865732 6 Cl px - 7 -0.572686 1 C px 33 -0.470830 6 Cl pz - 37 0.423897 6 Cl pz 27 -0.281922 6 Cl px - 3 0.269131 1 C px 9 0.267257 1 C pz - 23 -0.265832 5 H s 21 0.254936 4 H s + 31 0.963448 6 Cl px 35 -0.862338 6 Cl px + 7 -0.614601 1 C px 33 -0.450459 6 Cl pz + 37 0.405631 6 Cl pz 3 0.280928 1 C px + 27 -0.280980 6 Cl px 23 -0.277254 5 H s + 9 0.265716 1 C pz 21 0.259749 4 H s - Vector 26 Occ=0.000000D+00 E= 9.096802D-01 - MO Center= 1.5D-01, -7.5D-01, 8.4D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 9.110151D-01 + MO Center= 1.7D-01, -7.9D-01, 1.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.176167 6 Cl py 32 -0.991026 6 Cl py - 34 0.756597 6 Cl s 8 0.626320 1 C py - 30 -0.617589 6 Cl s 35 -0.372345 6 Cl px - 37 -0.347513 6 Cl pz 31 0.325330 6 Cl px - 33 0.307184 6 Cl pz 21 -0.279708 4 H s + 36 1.128095 6 Cl py 32 -0.976817 6 Cl py + 34 0.693528 6 Cl s 8 0.610494 1 C py + 30 -0.578703 6 Cl s 37 -0.414970 6 Cl pz + 35 -0.395463 6 Cl px 33 0.375872 6 Cl pz + 31 0.354119 6 Cl px 28 0.273400 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.380181D-01 - MO Center= 2.2D-02, 2.9D-01, 1.2D-02, r^2= 3.2D+00 + Vector 27 Occ=0.000000D+00 E= 9.313836D-01 + MO Center= 1.5D-02, 2.8D-01, 1.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.246861 1 C px 3 -0.642448 1 C px - 35 -0.632525 6 Cl px 31 0.542221 6 Cl px - 9 -0.511358 1 C pz 23 0.455936 5 H s - 21 -0.385821 4 H s 37 0.277991 6 Cl pz - 5 0.268810 1 C pz 33 -0.239182 6 Cl pz + 7 1.212424 1 C px 35 -0.635636 6 Cl px + 3 -0.628547 1 C px 31 0.556459 6 Cl px + 9 -0.516890 1 C pz 23 0.448151 5 H s + 21 -0.384517 4 H s 37 0.293831 6 Cl pz + 5 0.276182 1 C pz 33 -0.258267 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.443840D-01 - MO Center= -1.3D-01, 5.7D-02, -1.6D-01, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 9.352953D-01 + MO Center= -1.1D-01, 3.6D-02, -1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.312706 1 C pz 37 -0.672134 6 Cl pz - 5 -0.657910 1 C pz 33 0.584547 6 Cl pz - 7 0.521273 1 C px 19 -0.416871 3 H s - 8 0.379604 1 C py 21 0.280288 4 H s - 20 -0.278667 3 H s 3 -0.276533 1 C px + 9 1.294802 1 C pz 37 -0.648930 6 Cl pz + 5 -0.633646 1 C pz 33 0.579551 6 Cl pz + 7 0.550227 1 C px 19 -0.389098 3 H s + 36 -0.348991 6 Cl py 8 0.316804 1 C py + 21 0.286002 4 H s 3 -0.280521 1 C px center of mass -------------- - x = 0.30203790 y = 0.39423489 z = 0.60219974 + x = 0.30394102 y = 0.39995966 z = 0.60792191 moments of inertia (a.u.) ------------------ - 870.085072062393 68.475558593931 -7.080655785822 - 68.475558593931 53.072063974986 -67.749243869541 - -7.080655785822 -67.749243869541 853.757170133728 + 875.137497579428 68.922911960616 -7.385142976181 + 68.922911960616 53.807417915871 -68.022828625368 + -7.385142976181 -68.022828625368 858.409285101682 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.42 1.99 0.43 1.46 1.16 1.38 + 1 C 6 6.40 1.99 0.44 1.46 1.15 1.36 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.65 0.48 0.17 + 3 H 1 0.66 0.50 0.16 4 H 1 0.71 0.48 0.23 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.71 2.00 1.96 5.91 1.07 2.94 0.95 2.88 + 6 Cl 17 17.73 2.00 1.96 5.91 1.07 2.94 0.96 2.90 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -35231,19 +27202,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.869625 0.000000 9.361980 - 1 0 1 0 -1.556766 0.000000 14.451178 - 1 0 0 1 -1.912538 0.000000 19.008303 + 1 1 0 0 -0.900504 0.000000 9.422551 + 1 0 1 0 -1.445338 0.000000 14.624642 + 1 0 0 1 -1.952670 0.000000 19.188191 - 2 2 0 0 -19.606197 0.000000 15.005742 - 2 1 1 0 0.694155 0.000000 -29.761294 - 2 1 0 1 -0.461273 0.000000 9.601871 - 2 0 2 0 -48.074200 0.000000 408.691427 - 2 0 1 1 -5.424365 0.000000 38.594983 - 2 0 0 2 -21.265831 0.000000 31.629175 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.611849 0.000000 15.094099 + 2 1 1 0 0.708545 0.000000 -29.909301 + 2 1 0 1 -0.480825 0.000000 9.838135 + 2 0 2 0 -48.152776 0.000000 410.947113 + 2 0 1 1 -5.443272 0.000000 38.877892 + 2 0 0 2 -21.294641 0.000000 32.082043 NWChem Gradients Module ----------------------- @@ -35260,42 +27228,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.372889 1.399086 -0.402929 0.015568 0.064381 0.042706 - 2 F 0.128124 5.380005 1.446926 0.002598 0.003655 0.006156 - 3 H 0.373665 2.263978 1.081955 -0.027658 -0.037346 -0.057797 - 4 H 0.614933 1.287421 -2.150031 -0.001098 -0.010343 0.005927 - 5 H -2.314026 0.891045 -0.462712 0.008711 -0.010188 0.000817 - 6 Cl 0.692448 -2.753284 0.584373 0.001879 -0.010159 0.002191 + 1 C -0.383471 1.448972 -0.409355 0.026551 0.075622 0.065171 + 2 F 0.134803 5.387770 1.462164 0.004000 0.003387 0.007278 + 3 H 0.364307 2.241606 1.058379 -0.040812 -0.046958 -0.082408 + 4 H 0.612662 1.274054 -2.140835 -0.002495 -0.013179 0.007750 + 5 H -2.302247 0.877764 -0.462776 0.011346 -0.011884 0.000215 + 6 Cl 0.696201 -2.761914 0.590004 0.001409 -0.006989 0.001994 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 6 - neb: final energy -595.62931089705978 + neb: final energy -595.62294884750861 neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.41125970 1.28857645 -0.48710542 2.000 + 2 0.29611418 5.47297918 1.76087447 1.720 + 3 0.26214329 2.32878838 0.91082159 1.300 + 4 0.57620772 1.16965567 -2.23426150 1.300 + 5 -2.34721063 0.77812903 -0.56317128 1.300 + 6 0.74626166 -2.56987728 0.71042310 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.825 angstrom**2 + molecular volume = 64.943 angstrom**3 + G(cav/disp) = 1.384 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -35304,31 +27298,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38999674 1.23204247 -0.46845122 2.000 - 2 0.29239624 5.46343885 1.75165206 1.720 - 3 0.26629531 2.35864023 0.92634557 1.300 - 4 0.57571469 1.17960794 -2.24088050 1.300 - 5 -2.35777673 0.79154509 -0.56898231 1.300 - 6 0.73562375 -2.55702314 0.69789736 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 182 ) 182 - 2 ( 28, 463 ) 463 - 3 ( 5, 27 ) 27 - 4 ( 14, 157 ) 157 - 5 ( 14, 152 ) 152 - 6 ( 27, 462 ) 462 - number of -cosmo- surface points = 110 - molecular surface = 90.461 angstrom**2 - molecular volume = 55.831 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -35364,7 +27333,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 77.8s + Forming initial guess at 73.6s Loading old vectors from job with title : @@ -35372,7 +27341,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 77.8s + Starting SCF solution at 73.6s @@ -35386,45 +27355,1482 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.871D+04 #integrals = 1.766D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6371182883 4.88D-02 1.62D-02 76.5 - 2 -595.6373792628 3.30D-03 2.60D-03 76.5 - 3 -595.6373848321 7.07D-04 5.90D-04 76.6 - 4 -595.6373858366 1.52D-04 1.29D-04 76.7 - 5 -595.6373860660 3.17D-05 2.67D-05 76.8 - 6 -595.6373861132 5.92D-06 4.72D-06 76.8 - 7 -595.6373861052 1.19D-06 8.77D-07 76.9 - 8 -595.6373860870 5.23D-07 2.83D-07 77.0 + 1 -595.6320095099 3.56D-02 1.35D-02 73.7 + 2 -595.6321200947 1.39D-03 8.91D-04 73.8 + 3 -595.6321207473 2.79D-04 2.32D-04 74.0 + 4 -595.6321207748 6.24D-05 5.32D-05 74.3 + 5 -595.6321207771 1.40D-05 1.20D-05 74.5 + 6 -595.6321207899 3.09D-06 2.62D-06 74.6 + 7 -595.6321207840 6.82D-07 5.83D-07 74.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6373860870 - (electrostatic) solvation energy = 595.6373860870 (******** kcal/mol) + sol phase energy = -595.6321207840 + (electrostatic) solvation energy = 595.6321207840 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.637386086972 - One-electron energy = -1002.554904074523 - Two-electron energy = 319.239369298958 - Nuclear repulsion energy = 81.271902164188 - COSMO energy = 6.406246524405 + Total SCF energy = -595.632120783976 + One-electron energy = -1001.827738857906 + Two-electron energy = 318.859383679335 + Nuclear repulsion energy = 80.868203723845 + COSMO energy = 6.468030670750 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0484 + 2 -25.8212 + 3 -11.2367 + 4 -10.4384 + 5 -7.9018 + 6 -7.8998 + 7 -7.8997 + 8 -1.2491 + 9 -1.0402 + 10 -0.9352 + 11 -0.6434 + 12 -0.6186 + 13 -0.4396 + 14 -0.4181 + 15 -0.4172 + 16 -0.3567 + 17 -0.3543 + 18 -0.3362 + 19 0.1147 + 20 0.3035 + 21 0.3463 + 22 0.4821 + 23 0.7293 + 24 0.8092 + 25 0.8178 + 26 0.8897 + 27 0.9358 + 28 0.9407 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.249073D+00 + MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.823615 2 F s 10 -0.252415 2 F s + 11 0.229407 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.040210D+00 + MO Center= 2.0D-01, -7.3D-01, 1.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.480403 6 Cl s 34 0.421600 6 Cl s + 26 -0.388038 6 Cl s 6 0.339460 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.352375D-01 + MO Center= -4.6D-02, 1.1D-01, -8.0D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.546774 1 C s 34 -0.346675 6 Cl s + 30 -0.311774 6 Cl s 26 0.262536 6 Cl s + 2 0.196816 1 C s 1 -0.182941 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.433542D-01 + MO Center= -1.7D-01, 8.3D-01, -9.3D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.322620 1 C pz 19 0.253471 3 H s + 9 0.252008 1 C pz 4 0.192478 1 C py + 3 0.186658 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.186411D-01 + MO Center= -2.9D-01, 5.7D-01, -4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.338525 1 C px 7 0.251163 1 C px + 21 0.236290 4 H s 23 -0.220816 5 H s + 5 -0.218676 1 C pz 22 0.167590 4 H s + 9 -0.165166 1 C pz 24 -0.159412 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.395758D-01 + MO Center= 2.7D-01, -8.3D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.479168 6 Cl py 36 0.439352 6 Cl py + 28 -0.227620 6 Cl py 8 -0.173864 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.180835D-01 + MO Center= 3.9D-01, -1.3D+00, 3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.557320 6 Cl pz 37 0.534339 6 Cl pz + 29 -0.261275 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.171974D-01 + MO Center= 3.8D-01, -1.3D+00, 3.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.557479 6 Cl px 35 0.535038 6 Cl px + 27 -0.261227 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.566526D-01 + MO Center= 1.6D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.568670 2 F px 12 0.451689 2 F px + 18 -0.291975 2 F pz 14 -0.232235 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.543290D-01 + MO Center= 1.6D-01, 2.9D+00, 9.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523092 2 F pz 14 0.412770 2 F pz + 16 0.295073 2 F px 12 0.233851 2 F px + 17 -0.211004 2 F py 13 -0.175674 2 F py + 20 0.174307 3 H s + + Vector 18 Occ=2.000000D+00 E=-3.362243D-01 + MO Center= 1.6D-01, 2.6D+00, 8.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.549741 2 F py 13 0.446750 2 F py + 6 0.283309 1 C s 20 -0.264143 3 H s + 18 0.216351 2 F pz 9 0.174873 1 C pz + 14 0.174101 2 F pz 36 -0.151834 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 1.147464D-01 + MO Center= -8.9D-02, 2.8D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.753277 1 C py 36 0.470032 6 Cl py + 4 0.374767 1 C py 6 -0.252493 1 C s + 32 0.251112 6 Cl py 34 0.219842 6 Cl s + 7 -0.218386 1 C px 9 -0.206809 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.035115D-01 + MO Center= -4.8D-01, 4.9D-01, -7.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.064302 1 C s 24 -1.391767 5 H s + 22 -1.369886 4 H s 9 -0.595999 1 C pz + 7 -0.322410 1 C px 20 -0.200818 3 H s + 8 -0.199619 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.463388D-01 + MO Center= -4.6D-01, 5.1D-01, -7.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.552140 4 H s 24 -1.543882 5 H s + 7 -1.252880 1 C px 9 0.725155 1 C pz + 3 -0.254269 1 C px 8 -0.164315 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.821476D-01 + MO Center= 1.9D-01, 1.2D+00, 5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.634948 3 H s 6 -1.307089 1 C s + 9 -1.254984 1 C pz 8 -0.845838 1 C py + 7 -0.624847 1 C px 24 -0.430439 5 H s + 22 -0.394584 4 H s 15 -0.328377 2 F s + 17 0.310850 2 F py 5 -0.178653 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.292918D-01 + MO Center= 4.9D-01, -1.6D+00, 4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.715460 6 Cl s 34 -1.634579 6 Cl s + 32 -0.400909 6 Cl py 26 -0.397630 6 Cl s + 36 0.320043 6 Cl py 6 -0.252401 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.092131D-01 + MO Center= 2.3D-01, -8.7D-01, 2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.902462 6 Cl pz 37 -0.786817 6 Cl pz + 9 -0.562502 1 C pz 32 0.492072 6 Cl py + 36 -0.473041 6 Cl py 8 -0.382022 1 C py + 19 0.321438 3 H s 31 0.316287 6 Cl px + 35 -0.267015 6 Cl px 29 -0.263516 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.177896D-01 + MO Center= 3.1D-01, -9.7D-01, 2.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.005974 6 Cl px 35 -0.906849 6 Cl px + 7 -0.494500 1 C px 33 -0.455299 6 Cl pz + 37 0.414690 6 Cl pz 27 -0.292342 6 Cl px + 23 -0.247558 5 H s 3 0.239228 1 C px + 21 0.224661 4 H s 9 0.198783 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.897276D-01 + MO Center= 1.3D-01, -5.9D-01, 8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.127156 6 Cl py 34 0.900309 6 Cl s + 32 -0.861744 6 Cl py 8 0.813465 1 C py + 30 -0.679529 6 Cl s 37 -0.541017 6 Cl pz + 33 0.450286 6 Cl pz 35 -0.447104 6 Cl px + 31 0.362627 6 Cl px 4 -0.357108 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.358084D-01 + MO Center= -1.2D-02, 3.6D-01, -2.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.273567 1 C px 3 -0.651306 1 C px + 35 -0.608564 6 Cl px 9 -0.539456 1 C pz + 31 0.486046 6 Cl px 23 0.470395 5 H s + 21 -0.406600 4 H s 5 0.284403 1 C pz + 37 0.267672 6 Cl pz 8 0.215648 1 C py + + Vector 28 Occ=0.000000D+00 E= 9.406567D-01 + MO Center= -1.5D-01, 9.7D-02, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.323703 1 C pz 5 -0.655047 1 C pz + 37 -0.590593 6 Cl pz 7 0.529488 1 C px + 33 0.481458 6 Cl pz 8 0.470118 1 C py + 19 -0.410769 3 H s 36 -0.410152 6 Cl py + 32 0.320075 6 Cl py 21 0.303692 4 H s + + + center of mass + -------------- + x = 0.36622060 y = 0.49115514 z = 0.73270483 + + moments of inertia (a.u.) + ------------------ + 859.301914087602 55.588924008133 -12.612199506715 + 55.588924008133 68.425973586644 -85.951711654676 + -12.612199506715 -85.951711654676 830.622650313608 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.49 1.99 0.42 1.48 1.19 1.41 + 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 + 3 H 1 0.66 0.48 0.18 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.60 2.00 1.96 5.91 1.08 2.95 0.94 2.77 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.988191 0.000000 11.375058 + 1 0 1 0 -2.383007 0.000000 17.576931 + 1 0 0 1 -2.307093 0.000000 23.115819 + + 2 2 0 0 -19.595778 0.000000 17.181502 + 2 1 1 0 -0.345004 0.000000 -21.738604 + 2 1 0 1 -0.803209 0.000000 15.180735 + 2 0 2 0 -48.895390 0.000000 399.213497 + 2 0 1 1 -7.448916 0.000000 51.001699 + 2 0 0 2 -22.238401 0.000000 44.048339 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.411260 1.288576 -0.487105 0.025197 0.079167 0.067071 + 2 F 0.296114 5.472979 1.760874 -0.000114 0.003624 0.000930 + 3 H 0.262143 2.328788 0.910822 -0.026025 -0.058820 -0.060772 + 4 H 0.576208 1.169656 -2.234261 -0.005212 -0.008020 0.007565 + 5 H -2.347211 0.778129 -0.563171 0.010390 -0.008073 0.001573 + 6 Cl 0.746262 -2.569877 0.710423 -0.004237 -0.007878 -0.016368 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.63212078397589 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.42710847 1.13274687 -0.56296043 2.000 + 2 0.46014439 5.55955906 2.06313529 1.720 + 3 0.16005647 2.40268068 0.76018240 1.300 + 4 0.52860094 1.07485169 -2.32677809 1.300 + 5 -2.38903318 0.67766241 -0.66491214 1.300 + 6 0.78959637 -2.37924929 0.82891393 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 104.092 angstrom**2 + molecular volume = 64.305 angstrom**3 + G(cav/disp) = 1.380 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 74.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 74.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6434706111 3.93D-02 1.37D-02 75.0 + 2 -595.6436205333 2.07D-03 1.71D-03 75.1 + 3 -595.6436219056 4.45D-04 3.91D-04 75.3 + 4 -595.6436219680 9.87D-05 8.74D-05 75.5 + 5 -595.6436219704 2.20D-05 1.95D-05 75.7 + 6 -595.6436219690 4.91D-06 4.35D-06 75.9 + 7 -595.6436219705 1.10D-06 9.77D-07 76.0 + 8 -595.6436219685 2.54D-07 2.22D-07 76.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6436219685 + (electrostatic) solvation energy = 595.6436219685 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.643621968499 + One-electron energy = -1002.610728049980 + Two-electron energy = 319.184197823779 + Nuclear repulsion energy = 81.330118268674 + COSMO energy = 6.452789989028 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0643 + 2 -25.8118 + 3 -11.2285 + 4 -10.4552 + 5 -7.9188 + 6 -7.9161 + 7 -7.9161 + 8 -1.2389 + 9 -1.0610 + 10 -0.9275 + 11 -0.6277 + 12 -0.6132 + 13 -0.4596 + 14 -0.4281 + 15 -0.4263 + 16 -0.3485 + 17 -0.3478 + 18 -0.3318 + 19 0.1328 + 20 0.3051 + 21 0.3450 + 22 0.4860 + 23 0.7288 + 24 0.8070 + 25 0.8130 + 26 0.8749 + 27 0.9390 + 28 0.9464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.238867D+00 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.825930 2 F s 10 -0.252890 2 F s + 11 0.229574 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.060961D+00 + MO Center= 2.3D-01, -7.2D-01, 2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.494076 6 Cl s 34 0.416854 6 Cl s + 26 -0.395984 6 Cl s 6 0.331487 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.275188D-01 + MO Center= -7.2D-02, 1.4D-01, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.568002 1 C s 34 -0.338714 6 Cl s + 30 -0.301159 6 Cl s 26 0.251426 6 Cl s + 2 0.191135 1 C s 1 -0.184705 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.276752D-01 + MO Center= -1.5D-01, 7.5D-01, -1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.317974 1 C pz 9 0.259734 1 C pz + 19 0.249241 3 H s 4 0.212108 1 C py + 8 0.172407 1 C py + + Vector 12 Occ=2.000000D+00 E=-6.132228D-01 + MO Center= -3.2D-01, 4.8D-01, -4.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.342945 1 C px 7 0.266283 1 C px + 23 -0.225304 5 H s 21 0.222643 4 H s + 5 -0.191620 1 C pz 24 -0.163779 5 H s + 22 0.158879 4 H s + + Vector 13 Occ=2.000000D+00 E=-4.595603D-01 + MO Center= 2.6D-01, -7.8D-01, 2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.459316 6 Cl py 36 0.393940 6 Cl py + 28 -0.217506 6 Cl py 8 -0.189081 1 C py + 4 -0.167009 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.281072D-01 + MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.464770 6 Cl pz 37 0.433542 6 Cl pz + 31 0.270384 6 Cl px 35 0.252839 6 Cl px + 32 0.224641 6 Cl py 29 -0.216580 6 Cl pz + 36 0.210101 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.262972D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.492934 6 Cl px 35 0.461049 6 Cl px + 33 -0.309746 6 Cl pz 37 -0.288629 6 Cl pz + 27 -0.229534 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.485270D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.587658 2 F px 12 0.465828 2 F px + 18 -0.260048 2 F pz 14 -0.206403 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.477789D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.536199 2 F pz 14 0.423689 2 F pz + 16 0.258352 2 F px 17 -0.244673 2 F py + 12 0.204385 2 F px 13 -0.197233 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.317605D-01 + MO Center= 2.3D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.544329 2 F py 13 0.443879 2 F py + 20 -0.331714 3 H s 6 0.311523 1 C s + 18 0.229234 2 F pz 14 0.187363 2 F pz + 9 0.180470 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.328234D-01 + MO Center= -4.0D-02, 6.6D-02, -8.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.767090 1 C py 36 0.563392 6 Cl py + 6 -0.470784 1 C s 4 0.337921 1 C py + 34 0.321031 6 Cl s 9 -0.274711 1 C pz + 32 0.267077 6 Cl py 7 -0.257198 1 C px + 37 -0.218784 6 Cl pz 35 -0.190647 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.051269D-01 + MO Center= -5.4D-01, 4.4D-01, -7.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.041657 1 C s 24 -1.432623 5 H s + 22 -1.328985 4 H s 9 -0.619812 1 C pz + 7 -0.395178 1 C px 20 -0.186576 3 H s + 30 0.157821 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.449766D-01 + MO Center= -4.2D-01, 4.7D-01, -8.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.599503 4 H s 24 -1.481401 5 H s + 7 -1.246301 1 C px 9 0.750230 1 C pz + 3 -0.246042 1 C px 8 -0.165880 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.859734D-01 + MO Center= 1.1D-01, 1.2D+00, 4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.426701 3 H s 6 -1.177617 1 C s + 9 -1.112579 1 C pz 8 -0.917091 1 C py + 7 -0.511228 1 C px 22 -0.373502 4 H s + 24 -0.374978 5 H s 15 -0.295700 2 F s + 17 0.296661 2 F py 5 -0.182002 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.288398D-01 + MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.696197 6 Cl s 34 -1.652052 6 Cl s + 32 -0.431988 6 Cl py 26 -0.387487 6 Cl s + 36 0.316890 6 Cl py 6 -0.216074 1 C s + 8 -0.185515 1 C py 33 0.185127 6 Cl pz + 31 0.154841 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 8.070020D-01 + MO Center= 3.0D-01, -9.0D-01, 3.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.884998 6 Cl pz 37 -0.773754 6 Cl pz + 32 0.578169 6 Cl py 36 -0.562414 6 Cl py + 9 -0.400291 1 C pz 8 -0.353044 1 C py + 31 0.347275 6 Cl px 35 -0.295640 6 Cl px + 19 0.292845 3 H s 29 -0.257350 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.130423D-01 + MO Center= 3.4D-01, -9.6D-01, 3.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007810 6 Cl px 35 -0.914236 6 Cl px + 33 -0.497346 6 Cl pz 37 0.454192 6 Cl pz + 7 -0.386076 1 C px 27 -0.291893 6 Cl px + 23 -0.224795 5 H s 21 0.219584 4 H s + 3 0.210691 1 C px 9 0.198607 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.748817D-01 + MO Center= 1.5D-01, -5.6D-01, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.158958 6 Cl py 34 1.108750 6 Cl s + 8 0.931785 1 C py 32 -0.799650 6 Cl py + 30 -0.774743 6 Cl s 37 -0.636605 6 Cl pz + 35 -0.521548 6 Cl px 33 0.480747 6 Cl pz + 31 0.386448 6 Cl px 4 -0.374555 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.389880D-01 + MO Center= -7.1D-02, 3.4D-01, -3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.202963 1 C px 9 -0.764789 1 C pz + 3 -0.618627 1 C px 35 -0.560146 6 Cl px + 21 -0.461782 4 H s 23 0.441206 5 H s + 31 0.407711 6 Cl px 5 0.388589 1 C pz + 37 0.371959 6 Cl pz 33 -0.274722 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.464308D-01 + MO Center= -1.2D-01, 1.2D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.217757 1 C pz 7 0.699578 1 C px + 8 0.645646 1 C py 5 -0.599648 1 C pz + 37 -0.496207 6 Cl pz 36 -0.460262 6 Cl py + 19 -0.444053 3 H s 33 0.363628 6 Cl pz + 3 -0.355993 1 C px 32 0.337152 6 Cl py + + + center of mass + -------------- + x = 0.42780100 y = 0.58274191 z = 0.85776663 + + moments of inertia (a.u.) + ------------------ + 849.003273371512 40.768734503593 -18.976264852269 + 40.768734503593 85.867426549942 -105.677035669505 + -18.976264852269 -105.677035669505 806.029299090676 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.59 1.99 0.39 1.50 1.21 1.49 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.68 0.47 0.21 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.45 2.00 1.96 5.91 1.09 2.95 0.92 2.62 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.056442 0.000000 13.301411 + 1 0 1 0 -3.104106 0.000000 20.540470 + 1 0 0 1 -2.583325 0.000000 27.050484 + + 2 2 0 0 -19.661858 0.000000 19.611503 + 2 1 1 0 -1.385184 0.000000 -12.482253 + 2 1 0 1 -1.183442 0.000000 21.593591 + 2 0 2 0 -49.138929 0.000000 389.498435 + 2 0 1 1 -9.296171 0.000000 64.752622 + 2 0 0 2 -23.278958 0.000000 58.324844 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.427108 1.132747 -0.562960 0.008386 0.068995 0.023332 + 2 F 0.460144 5.559559 2.063135 -0.002990 0.005312 -0.001036 + 3 H 0.160056 2.402681 0.760182 -0.012079 -0.048317 -0.034185 + 4 H 0.528601 1.074852 -2.326778 -0.001221 -0.006419 0.007484 + 5 H -2.389033 0.677662 -0.664912 0.005085 -0.005577 0.001859 + 6 Cl 0.789596 -2.379249 0.828914 0.002818 -0.013994 0.002545 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.64362196849925 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46008580 1.00793243 -0.63835817 2.000 + 2 0.62110482 5.64700492 2.36591902 1.720 + 3 0.06065904 2.46440272 0.60911350 1.300 + 4 0.49361725 0.95833547 -2.42183866 1.300 + 5 -2.43153164 0.57571045 -0.76721208 1.300 + 6 0.83849285 -2.18513456 0.94995734 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 105.424 angstrom**2 + molecular volume = 64.902 angstrom**3 + G(cav/disp) = 1.387 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 76.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 76.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6505829757 1.69D-02 7.03D-03 76.3 + 2 -595.6506092323 8.35D-04 7.12D-04 76.5 + 3 -595.6506094409 1.80D-04 1.58D-04 76.7 + 4 -595.6506094500 3.93D-05 3.48D-05 76.9 + 5 -595.6506094518 8.60D-06 7.63D-06 77.1 + 6 -595.6506094556 1.88D-06 1.67D-06 77.2 + 7 -595.6506094525 4.12D-07 3.59D-07 77.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6506094525 + (electrostatic) solvation energy = 595.6506094525 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.650609452471 + One-electron energy = -1003.110885584543 + Two-electron energy = 319.353604043461 + Nuclear repulsion energy = 81.607477294272 + COSMO energy = 6.499194794339 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0752 + 2 -25.8097 + 3 -11.2272 + 4 -10.4673 + 5 -7.9310 + 6 -7.9279 + 7 -7.9279 + 8 -1.2356 + 9 -1.0799 + 10 -0.9211 + 11 -0.6175 + 12 -0.6101 + 13 -0.4788 + 14 -0.4348 + 15 -0.4333 + 16 -0.3465 + 17 -0.3462 + 18 -0.3315 + 19 0.1503 + 20 0.3053 + 21 0.3420 + 22 0.4545 + 23 0.7279 + 24 0.8064 + 25 0.8090 + 26 0.8653 + 27 0.9439 + 28 0.9536 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.235590D+00 + MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.829064 2 F s 10 -0.253333 2 F s + 11 0.229556 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.079944D+00 + MO Center= 2.4D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.500224 6 Cl s 34 0.407803 6 Cl s + 26 -0.398739 6 Cl s 6 0.327692 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.210877D-01 + MO Center= -9.3D-02, 1.4D-01, -1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.577917 1 C s 34 -0.339972 6 Cl s + 30 -0.297916 6 Cl s 26 0.247087 6 Cl s + 2 0.185676 1 C s 1 -0.184329 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.175405D-01 + MO Center= -1.9D-01, 6.7D-01, -1.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.283677 1 C pz 19 0.243469 3 H s + 9 0.239045 1 C pz 4 0.231032 1 C py + 8 0.196319 1 C py 3 0.156406 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.101332D-01 + MO Center= -2.9D-01, 3.9D-01, -5.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.327460 1 C px 7 0.262401 1 C px + 21 0.225370 4 H s 23 -0.210788 5 H s + 5 -0.207196 1 C pz 9 -0.168043 1 C pz + 22 0.161250 4 H s 24 -0.152977 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.788293D-01 + MO Center= 2.6D-01, -6.9D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.428016 6 Cl py 36 0.341763 6 Cl py + 28 -0.201980 6 Cl py 8 -0.198062 1 C py + 33 -0.186967 6 Cl pz 4 -0.183233 1 C py + 31 -0.158198 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.348397D-01 + MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.451975 6 Cl pz 37 0.415275 6 Cl pz + 32 0.288891 6 Cl py 36 0.265847 6 Cl py + 31 0.230756 6 Cl px 35 0.212091 6 Cl px + 29 -0.209722 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.332926D-01 + MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.502389 6 Cl px 35 0.462728 6 Cl px + 33 -0.293494 6 Cl pz 37 -0.269920 6 Cl pz + 27 -0.232994 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.464667D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.523232 2 F px 12 0.414742 2 F px + 18 -0.362130 2 F pz 14 -0.286989 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.462313D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.436786 2 F pz 16 0.363690 2 F px + 14 0.345832 2 F pz 17 -0.304495 2 F py + 12 0.288189 2 F px 13 -0.242160 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.315115D-01 + MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.517724 2 F py 13 0.419184 2 F py + 20 -0.343654 3 H s 6 0.302273 1 C s + 18 0.285759 2 F pz 14 0.231920 2 F pz + 9 0.162601 1 C pz 8 0.161198 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.503039D-01 + MO Center= -6.7D-03, -5.6D-02, -5.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.759866 1 C py 6 -0.672494 1 C s + 36 0.621448 6 Cl py 34 0.418601 6 Cl s + 9 -0.348636 1 C pz 4 0.305801 1 C py + 37 -0.306307 6 Cl pz 7 -0.294016 1 C px + 32 0.264807 6 Cl py 35 -0.250428 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.052967D-01 + MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.019367 1 C s 24 -1.385098 5 H s + 22 -1.348168 4 H s 9 -0.653537 1 C pz + 7 -0.379392 1 C px 20 -0.220687 3 H s + 30 0.171848 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.419673D-01 + MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.542166 4 H s 24 -1.507482 5 H s + 7 -1.257032 1 C px 9 0.725506 1 C pz + 3 -0.246244 1 C px 8 -0.161471 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.545215D-01 + MO Center= 3.6D-02, 1.3D+00, 3.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.195492 3 H s 6 -1.000050 1 C s + 9 -0.975120 1 C pz 8 -0.938047 1 C py + 7 -0.436586 1 C px 24 -0.375755 5 H s + 22 -0.361776 4 H s 17 0.243960 2 F py + 15 -0.227226 2 F s 5 -0.176117 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.279210D-01 + MO Center= 5.6D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.694165 6 Cl s 34 -1.689040 6 Cl s + 32 -0.428072 6 Cl py 26 -0.381913 6 Cl s + 36 0.281917 6 Cl py 33 0.221658 6 Cl pz + 8 -0.211120 1 C py 31 0.177390 6 Cl px + 6 -0.163385 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.063943D-01 + MO Center= 3.5D-01, -9.2D-01, 4.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.892197 6 Cl pz 37 -0.796557 6 Cl pz + 32 0.651692 6 Cl py 36 -0.628306 6 Cl py + 31 0.315574 6 Cl px 8 -0.272959 1 C py + 35 -0.273879 6 Cl px 9 -0.272261 1 C pz + 29 -0.258113 6 Cl pz 19 0.252896 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.090251D-01 + MO Center= 3.7D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.029817 6 Cl px 35 -0.944121 6 Cl px + 33 -0.492315 6 Cl pz 37 0.453389 6 Cl pz + 7 -0.308025 1 C px 27 -0.297346 6 Cl px + 23 -0.212425 5 H s 21 0.197208 4 H s + 3 0.185769 1 C px 32 0.177111 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.652739D-01 + MO Center= 2.1D-01, -6.2D-01, 2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.264454 6 Cl s 36 1.211753 6 Cl py + 8 0.919473 1 C py 30 -0.838578 6 Cl s + 32 -0.796118 6 Cl py 37 -0.735557 6 Cl pz + 35 -0.567088 6 Cl px 33 0.514430 6 Cl pz + 31 0.389464 6 Cl px 9 -0.357824 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.438540D-01 + MO Center= -8.1D-02, 3.5D-01, -8.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.265946 1 C px 9 -0.712484 1 C pz + 3 -0.651912 1 C px 35 -0.570947 6 Cl px + 23 0.464041 5 H s 21 -0.460076 4 H s + 31 0.378524 6 Cl px 5 0.367424 1 C pz + 37 0.323433 6 Cl pz 33 -0.216492 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.536010D-01 + MO Center= -1.7D-01, 1.4D-01, -3.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.220917 1 C pz 8 0.791891 1 C py + 5 -0.611310 1 C pz 7 0.592619 1 C px + 19 -0.481316 3 H s 37 -0.473494 6 Cl pz + 36 -0.443805 6 Cl py 4 -0.370188 1 C py + 33 0.307917 6 Cl pz 3 -0.299382 1 C px + + + center of mass + -------------- + x = 0.48858965 y = 0.68121246 z = 0.98429417 + + moments of inertia (a.u.) + ------------------ + 843.188923444489 26.746611343237 -26.829836924652 + 26.746611343237 107.022374290419 -125.985924373002 + -26.829836924652 -125.985924373002 784.552887869196 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.66 1.99 0.38 1.52 1.22 1.55 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.70 0.45 0.25 + 4 H 1 0.72 0.47 0.24 + 5 H 1 0.72 0.47 0.24 + 6 Cl 17 17.35 2.00 1.96 5.91 1.10 2.97 0.90 2.52 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.162022 0.000000 15.206552 + 1 0 1 0 -3.623997 0.000000 23.721800 + 1 0 0 1 -2.875474 0.000000 31.032460 + + 2 2 0 0 -19.766034 0.000000 22.853892 + 2 1 1 0 -2.372294 0.000000 -3.141029 + 2 1 0 1 -1.639402 0.000000 29.235589 + 2 0 2 0 -49.672012 0.000000 381.588500 + 2 0 1 1 -11.131032 0.000000 79.832812 + 2 0 0 2 -24.472075 0.000000 74.989220 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.460086 1.007932 -0.638358 0.000364 0.032662 0.008049 + 2 F 0.621105 5.647005 2.365919 0.000132 0.008577 0.002640 + 3 H 0.060659 2.464403 0.609114 -0.004949 -0.026930 -0.015304 + 4 H 0.493617 0.958335 -2.421839 0.000171 -0.003090 0.002121 + 5 H -2.431532 0.575710 -0.767212 0.002742 -0.003363 0.001055 + 6 Cl 0.838493 -2.185135 0.949957 0.001540 -0.007856 0.001440 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.65060945247103 + neb: sum0a,sum0b,sum0,sum0_old= 0.12344744417567827 9.4795187638517200E-002 9.4795187638517200E-002 0.12344744417567827 1 T 0.10000000000000002 + neb: imax,Gmax= 99 8.4436234068082025E-002 + + neb: Path Energy # 4 + neb: ---------------------------- + neb: 1 -595.76451116536055 + neb: 2 -595.75035301472951 + neb: 3 -595.71077601737568 + neb: 4 -595.66232184908210 + neb: 5 -595.62943890699250 + neb: 6 -595.62294884750861 + neb: 7 -595.63212078397589 + neb: 8 -595.64362196849925 + neb: 9 -595.65060945247103 + neb: 10 -595.64853155068727 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: : * * + neb: : + neb: : * * + neb: : * + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.764511 +C -0.129967 1.217025 0.011417 +F -0.349175 2.621331 -0.010145 +H 0.429645 0.964579 0.895286 +H 0.422060 0.933614 -0.867230 +H -1.081276 0.715716 0.024032 +Cl 0.244232 -1.971061 -0.001723 + 6 +energy= -595.750353 +C -0.149704 1.152185 -0.036708 +F -0.260525 2.651703 0.150432 +H 0.384640 0.992519 0.828601 +H 0.399044 0.881073 -0.924544 +H -1.110767 0.665086 -0.035203 +Cl 0.272829 -1.861362 0.069060 + 6 +energy= -595.710776 +C -0.167754 1.070873 -0.086149 +F -0.174446 2.694530 0.309668 +H 0.339577 1.029669 0.764103 +H 0.378602 0.827705 -0.980909 +H -1.140393 0.613296 -0.091744 +Cl 0.299932 -1.754869 0.136669 + 6 +energy= -595.662322 +C -0.182367 0.972584 -0.133996 +F -0.092162 2.747870 0.465238 +H 0.293609 1.077556 0.700311 +H 0.360529 0.776256 -1.033868 +H -1.168412 0.563204 -0.143999 +Cl 0.324321 -1.656266 0.197952 + 6 +energy= -595.629439 +C -0.193141 0.867086 -0.177168 +F -0.011195 2.802212 0.618956 +H 0.244739 1.132134 0.633001 +H 0.342978 0.726081 -1.084054 +H -1.194364 0.514486 -0.194061 +Cl 0.346501 -1.560794 0.254965 + 6 +energy= -595.622949 +C -0.202924 0.766763 -0.216621 +F 0.071335 2.851084 0.773744 +H 0.192783 1.186206 0.560070 +H 0.324207 0.674200 -1.132881 +H -1.218296 0.464492 -0.244890 +Cl 0.368414 -1.461542 0.312217 + 6 +energy= -595.632121 +C -0.217629 0.681885 -0.257765 +F 0.156697 2.896175 0.931814 +H 0.138720 1.232341 0.481986 +H 0.304916 0.618955 -1.182320 +H -1.242090 0.411768 -0.298017 +Cl 0.394905 -1.359920 0.375940 + 6 +energy= -595.643622 +C -0.226016 0.599424 -0.297906 +F 0.243498 2.941991 1.091764 +H 0.084698 1.271443 0.402271 +H 0.279723 0.568787 -1.231277 +H -1.264221 0.358603 -0.351856 +Cl 0.417836 -1.259044 0.438642 + 6 +energy= -595.650609 +C -0.243467 0.533375 -0.337804 +F 0.328674 2.988265 1.251990 +H 0.032099 1.304105 0.322329 +H 0.261211 0.507129 -1.281581 +H -1.286711 0.304653 -0.405991 +Cl 0.443711 -1.156323 0.502696 + 6 +energy= -595.648532 +C -0.260082 0.465317 -0.381633 +F 0.414123 3.040166 1.412717 +H -0.019845 1.332382 0.243257 +H 0.240698 0.451436 -1.331036 +H -1.309431 0.250979 -0.459095 +Cl 0.470054 -1.059075 0.567428 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 4 -595.667643 -595.629439 -595.764511 -595.622949 0.08444 0.02295 0.00542 0.00354 77.8 + + + it,converged= 4 F + neb: iteration # 5 + neb: using fixed point + neb: ||,= 7.7450966008255601E-002 0.18145483372453772 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.28507344 2.18944014 -0.07005613 2.000 + 2 -0.49032102 4.99903993 0.28460059 1.720 + 3 0.72943188 1.86306023 1.56765098 1.300 + 4 0.75070941 1.66771967 -1.75055589 1.300 + 5 -2.10117529 1.25985342 -0.07107542 1.300 + 6 0.51868496 -3.51086195 0.13701682 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 106.867 angstrom**2 + molecular volume = 65.896 angstrom**3 + G(cav/disp) = 1.394 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 78.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 78.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.7517046088 3.40D-02 9.94D-03 78.2 + 2 -595.7517813364 6.20D-04 2.06D-04 78.3 + 3 -595.7517814039 5.59D-05 2.66D-05 78.5 + 4 -595.7517814054 6.97D-06 3.28D-06 78.7 + 5 -595.7517814014 9.46D-07 4.13D-07 78.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.7517814014 + (electrostatic) solvation energy = 595.7517814014 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.751781401378 + One-electron energy = -1000.810685617610 + Two-electron energy = 317.865707999368 + Nuclear repulsion energy = 80.584464460961 + COSMO energy = 6.608731755904 Time for solution = 0.7s @@ -35433,242 +28839,236 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -104.0515 - 2 -25.8196 - 3 -11.2314 - 4 -10.4417 - 5 -7.9052 - 6 -7.9030 - 7 -7.9030 - 8 -1.2473 - 9 -1.0431 - 10 -0.9275 - 11 -0.6310 - 12 -0.6112 - 13 -0.4449 - 14 -0.4195 - 15 -0.4177 - 16 -0.3547 - 17 -0.3527 - 18 -0.3332 - 19 0.1253 - 20 0.3038 - 21 0.3457 - 22 0.4850 - 23 0.7313 - 24 0.8098 - 25 0.8181 - 26 0.8875 - 27 0.9426 - 28 0.9509 + 1 -103.9770 + 2 -26.0934 + 3 -11.2241 + 4 -10.3660 + 5 -7.8289 + 6 -7.8288 + 7 -7.8288 + 8 -1.5041 + 9 -0.9530 + 10 -0.9312 + 11 -0.6528 + 12 -0.6371 + 13 -0.5915 + 14 -0.5125 + 15 -0.5122 + 16 -0.3672 + 17 -0.3670 + 18 -0.3639 + 19 0.2937 + 20 0.3199 + 21 0.3622 + 22 0.3771 + 23 0.7349 + 24 0.8627 + 25 0.8655 + 26 0.8702 + 27 0.9423 + 28 0.9551 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.247337D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 + Vector 9 Occ=2.000000D+00 E=-9.530461D-01 + MO Center= 1.4D-01, -8.3D-01, 4.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.822883 2 F s 10 -0.252357 2 F s - 11 0.229529 2 F s + 34 0.452349 6 Cl s 30 0.449671 6 Cl s + 26 -0.375945 6 Cl s 6 0.328066 1 C s - Vector 9 Occ=2.000000D+00 E=-1.043130D+00 - MO Center= 2.1D-01, -7.8D-01, 1.8D-01, r^2= 1.6D+00 + Vector 10 Occ=2.000000D+00 E=-9.312064D-01 + MO Center= 6.7D-03, 1.6D-01, 2.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.491114 6 Cl s 34 0.426377 6 Cl s - 26 -0.395678 6 Cl s 6 0.325965 1 C s + 6 0.480871 1 C s 34 -0.339330 6 Cl s + 30 -0.324007 6 Cl s 26 0.273996 6 Cl s + 15 -0.211882 2 F s 2 0.175418 1 C s + 1 -0.165790 1 C s - Vector 10 Occ=2.000000D+00 E=-9.275169D-01 - MO Center= -6.1D-02, 1.5D-01, -1.0D-01, r^2= 2.2D+00 + Vector 11 Occ=2.000000D+00 E=-6.528148D-01 + MO Center= -1.8D-01, 1.7D+00, 7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.560375 1 C s 34 -0.336325 6 Cl s - 30 -0.298276 6 Cl s 26 0.251164 6 Cl s - 2 0.195987 1 C s 1 -0.185129 1 C s + 18 0.291783 2 F pz 14 0.270210 2 F pz + 5 0.254477 1 C pz 9 0.218156 1 C pz + 16 0.193576 2 F px 12 0.178532 2 F px + 19 0.166912 3 H s - Vector 11 Occ=2.000000D+00 E=-6.310027D-01 - MO Center= -1.5D-01, 8.2D-01, -7.7D-02, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.370629D-01 + MO Center= -2.4D-01, 1.8D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.322800 1 C pz 9 0.260049 1 C pz - 19 0.249470 3 H s 4 0.189356 1 C py - 3 0.173157 1 C px + 16 0.336680 2 F px 12 0.310998 2 F px + 3 0.236713 1 C px 7 0.235979 1 C px + 18 -0.202160 2 F pz 14 -0.186718 2 F pz - Vector 12 Occ=2.000000D+00 E=-6.111783D-01 - MO Center= -2.9D-01, 5.5D-01, -4.5D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.914585D-01 + MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.339640 1 C px 7 0.258712 1 C px - 21 0.230326 4 H s 23 -0.222557 5 H s - 5 -0.206495 1 C pz 22 0.167826 4 H s - 24 -0.163153 5 H s 9 -0.158050 1 C pz + 17 0.462445 2 F py 13 0.388632 2 F py + 4 -0.249732 1 C py 18 0.194803 2 F pz + 14 0.169132 2 F pz 8 -0.164624 1 C py - Vector 13 Occ=2.000000D+00 E=-4.449041D-01 - MO Center= 2.6D-01, -8.1D-01, 2.6D-01, r^2= 2.5D+00 + Vector 14 Occ=2.000000D+00 E=-5.125412D-01 + MO Center= -2.9D-01, 1.8D+00, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.477003 6 Cl py 36 0.428556 6 Cl py - 28 -0.226440 6 Cl py 8 -0.180208 1 C py + 16 0.454471 2 F px 12 0.385437 2 F px + 3 -0.276302 1 C px 24 0.211072 5 H s + 23 0.194019 5 H s 19 -0.159137 3 H s - Vector 14 Occ=2.000000D+00 E=-4.194654D-01 - MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-5.122327D-01 + MO Center= -9.3D-02, 1.8D+00, -1.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.489010 6 Cl pz 37 0.464795 6 Cl pz - 31 0.268473 6 Cl px 35 0.255391 6 Cl px - 29 -0.228859 6 Cl pz 32 0.152366 6 Cl py + 18 0.438424 2 F pz 14 0.372335 2 F pz + 5 -0.273446 1 C pz 22 0.215634 4 H s + 21 0.198128 4 H s 19 -0.151019 3 H s - Vector 15 Occ=2.000000D+00 E=-4.176618D-01 - MO Center= 3.7D-01, -1.3D+00, 3.5D-01, r^2= 1.4D+00 + Vector 16 Occ=2.000000D+00 E=-3.671730D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.498947 6 Cl px 35 0.474443 6 Cl px - 33 -0.291335 6 Cl pz 37 -0.276832 6 Cl pz - 27 -0.233267 6 Cl px + 37 0.564473 6 Cl pz 33 0.534880 6 Cl pz + 29 -0.255972 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.546997D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 + Vector 17 Occ=2.000000D+00 E=-3.670112D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.563394 2 F px 12 0.447805 2 F px - 18 -0.301650 2 F pz 14 -0.239943 2 F pz + 35 0.564422 6 Cl px 31 0.535095 6 Cl px + 27 -0.256045 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.526851D-01 - MO Center= 1.6D-01, 2.9D+00, 9.2D-01, r^2= 5.8D-01 + Vector 18 Occ=2.000000D+00 E=-3.638914D-01 + MO Center= 2.7D-01, -1.8D+00, 7.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.524502 2 F pz 14 0.414231 2 F pz - 16 0.305902 2 F px 12 0.242660 2 F px - 17 -0.193887 2 F py 13 -0.161898 2 F py - 20 0.160080 3 H s + 36 0.577031 6 Cl py 32 0.553348 6 Cl py + 28 -0.264089 6 Cl py - Vector 18 Occ=2.000000D+00 E=-3.332272D-01 - MO Center= 1.5D-01, 2.5D+00, 8.4D-01, r^2= 1.6D+00 + Vector 19 Occ=0.000000D+00 E= 2.937303D-01 + MO Center= -8.5D-02, 1.2D+00, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.552402 2 F py 13 0.449450 2 F py - 6 0.291723 1 C s 20 -0.268953 3 H s - 18 0.201407 2 F pz 9 0.184930 1 C pz - 14 0.162537 2 F pz 36 -0.150096 6 Cl py + 6 1.152618 1 C s 20 -1.055947 3 H s + 8 -0.960798 1 C py 24 -0.561197 5 H s + 22 -0.538351 4 H s 15 0.428561 2 F s + 17 -0.345853 2 F py 4 -0.309800 1 C py + 7 0.269400 1 C px 9 0.242324 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.252574D-01 - MO Center= -6.4D-02, 1.9D-01, -9.5D-02, r^2= 2.4D+00 + Vector 20 Occ=0.000000D+00 E= 3.198681D-01 + MO Center= -3.0D-01, 8.7D-01, -4.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.768383 1 C py 36 0.507603 6 Cl py - 4 0.370014 1 C py 6 -0.334276 1 C s - 32 0.260746 6 Cl py 34 0.249414 6 Cl s - 7 -0.215242 1 C px 9 -0.203963 1 C pz - 37 -0.151130 6 Cl pz + 6 1.919409 1 C s 22 -1.165942 4 H s + 24 -1.132003 5 H s 9 -0.433244 1 C pz + 17 0.313651 2 F py 15 -0.292387 2 F s + 7 -0.239460 1 C px 20 -0.239358 3 H s + 30 0.200017 6 Cl s 13 0.175735 2 F py - Vector 20 Occ=0.000000D+00 E= 3.037936D-01 - MO Center= -4.8D-01, 5.1D-01, -7.3D-01, r^2= 2.9D+00 + Vector 21 Occ=0.000000D+00 E= 3.621824D-01 + MO Center= -3.6D-01, 7.8D-01, -4.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.041367 1 C s 24 -1.385516 5 H s - 22 -1.357555 4 H s 9 -0.614711 1 C pz - 7 -0.348079 1 C px 20 -0.205551 3 H s + 24 -1.507607 5 H s 22 1.464480 4 H s + 7 -1.200376 1 C px 9 0.668597 1 C pz + 3 -0.278084 1 C px 8 -0.168825 1 C py + 5 0.156173 1 C pz - Vector 21 Occ=0.000000D+00 E= 3.457245D-01 - MO Center= -4.5D-01, 5.2D-01, -7.4D-01, r^2= 2.7D+00 + Vector 22 Occ=0.000000D+00 E= 3.771368D-01 + MO Center= 2.7D-01, 9.9D-01, 6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.544429 4 H s 24 -1.515892 5 H s - 7 -1.244836 1 C px 9 0.723887 1 C pz - 3 -0.252800 1 C px 8 -0.161335 1 C py + 20 1.938007 3 H s 9 -1.203075 1 C pz + 6 -0.680921 1 C s 22 -0.646549 4 H s + 7 -0.618459 1 C px 24 -0.595899 5 H s + 8 -0.439211 1 C py 15 0.300115 2 F s + 17 -0.257570 2 F py 5 -0.240682 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.850001D-01 - MO Center= 1.8D-01, 1.2D+00, 5.5D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 7.348802D-01 + MO Center= 2.5D-01, -1.7D+00, 6.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.549081 3 H s 6 -1.246283 1 C s - 9 -1.201330 1 C pz 8 -0.859591 1 C py - 7 -0.584858 1 C px 24 -0.403137 5 H s - 22 -0.381529 4 H s 15 -0.341774 2 F s - 17 0.321122 2 F py 5 -0.183613 1 C pz + 30 1.741988 6 Cl s 34 -1.600881 6 Cl s + 26 -0.417274 6 Cl s 6 -0.386084 1 C s + 4 -0.278873 1 C py 8 0.196274 1 C py + 20 0.169235 3 H s - Vector 23 Occ=0.000000D+00 E= 7.312827D-01 - MO Center= 4.9D-01, -1.7D+00, 4.8D-01, r^2= 2.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.626564D-01 + MO Center= 1.8D-01, -1.4D+00, 4.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.708826 6 Cl s 34 -1.640288 6 Cl s - 32 -0.421147 6 Cl py 26 -0.394077 6 Cl s - 36 0.325141 6 Cl py 6 -0.222232 1 C s - 8 -0.153577 1 C py + 33 1.128481 6 Cl pz 37 -1.041813 6 Cl pz + 9 -0.623968 1 C pz 29 -0.328088 6 Cl pz + 19 0.247412 3 H s 20 0.215546 3 H s + 31 0.212726 6 Cl px 21 -0.207691 4 H s + 5 0.205820 1 C pz 35 -0.196191 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.097690D-01 - MO Center= 2.6D-01, -9.1D-01, 2.5D-01, r^2= 2.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.655397D-01 + MO Center= 2.4D-01, -1.5D+00, 6.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.895101 6 Cl pz 37 -0.782229 6 Cl pz - 32 0.499356 6 Cl py 36 -0.486938 6 Cl py - 9 -0.473054 1 C pz 31 0.384979 6 Cl px - 8 -0.346467 1 C py 35 -0.329408 6 Cl px - 19 0.307848 3 H s 29 -0.261035 6 Cl pz + 31 1.125214 6 Cl px 35 -1.041855 6 Cl px + 7 -0.527074 1 C px 27 -0.326877 6 Cl px + 23 -0.236075 5 H s 33 -0.229547 6 Cl pz + 32 0.225674 6 Cl py 37 0.212270 6 Cl pz + 36 -0.206074 6 Cl py 3 0.170024 1 C px - Vector 25 Occ=0.000000D+00 E= 8.180847D-01 - MO Center= 3.0D-01, -9.9D-01, 2.8D-01, r^2= 2.5D+00 + Vector 26 Occ=0.000000D+00 E= 8.701519D-01 + MO Center= 1.8D-01, -1.1D+00, 4.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.990560 6 Cl px 35 -0.894682 6 Cl px - 33 -0.508866 6 Cl pz 37 0.462386 6 Cl pz - 7 -0.434674 1 C px 27 -0.287577 6 Cl px - 23 -0.234816 5 H s 21 0.229663 4 H s - 3 0.226606 1 C px 9 0.220670 1 C pz + 32 1.032549 6 Cl py 36 -0.918688 6 Cl py + 4 -0.485380 1 C py 8 0.408111 1 C py + 6 -0.322344 1 C s 28 -0.302439 6 Cl py + 31 -0.225287 6 Cl px 35 0.203669 6 Cl px + 34 0.174421 6 Cl s 30 -0.164028 6 Cl s - Vector 26 Occ=0.000000D+00 E= 8.874639D-01 - MO Center= 1.3D-01, -6.1D-01, 8.3D-02, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 9.423374D-01 + MO Center= -1.6D-01, 7.5D-01, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.179065 6 Cl py 34 0.984147 6 Cl s - 32 -0.870914 6 Cl py 8 0.844262 1 C py - 30 -0.725293 6 Cl s 37 -0.521460 6 Cl pz - 35 -0.453855 6 Cl px 33 0.420706 6 Cl pz - 31 0.358260 6 Cl px 4 -0.351682 1 C py + 9 1.178158 1 C pz 7 0.748603 1 C px + 5 -0.605904 1 C pz 19 -0.499932 3 H s + 33 0.410361 6 Cl pz 37 -0.407746 6 Cl pz + 3 -0.399749 1 C px 23 0.282635 5 H s + 31 0.244800 6 Cl px 35 -0.243528 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.426271D-01 - MO Center= -3.0D-02, 3.4D-01, -5.6D-03, r^2= 2.9D+00 + Vector 28 Occ=0.000000D+00 E= 9.551120D-01 + MO Center= -6.9D-02, 9.0D-01, 7.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.226738 1 C px 9 -0.661697 1 C pz - 3 -0.635121 1 C px 35 -0.583903 6 Cl px - 23 0.452436 5 H s 31 0.451755 6 Cl px - 21 -0.436858 4 H s 5 0.345644 1 C pz - 37 0.326636 6 Cl pz 33 -0.255378 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.508625D-01 - MO Center= -1.3D-01, 1.1D-01, -2.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.282434 1 C pz 5 -0.645324 1 C pz - 7 0.643660 1 C px 37 -0.572039 6 Cl pz - 8 0.515914 1 C py 33 0.447874 6 Cl pz - 19 -0.427939 3 H s 36 -0.364060 6 Cl py - 3 -0.334310 1 C px 20 -0.290077 3 H s + 7 1.118378 1 C px 9 -0.731815 1 C pz + 3 -0.613225 1 C px 21 -0.479677 4 H s + 23 0.452219 5 H s 5 0.398890 1 C pz + 35 -0.346297 6 Cl px 31 0.343430 6 Cl px + 37 0.234453 6 Cl pz 33 -0.233099 6 Cl pz center of mass -------------- - x = 0.36340231 y = 0.48598738 z = 0.72710620 + x = 0.06922274 y = 0.04789567 z = 0.13192549 moments of inertia (a.u.) ------------------ - 853.022233831239 53.940653498869 -11.946397608732 - 53.940653498869 67.005199110149 -87.191599699685 - -11.946397608732 -87.191599699685 824.556418718920 + 977.699085674994 118.002060540852 0.577833763931 + 118.002060540852 26.797361402568 -7.842346065626 + 0.577833763931 -7.842346065626 991.248952662231 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.53 1.99 0.41 1.48 1.20 1.45 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.65 0.47 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.55 2.00 1.96 5.91 1.09 2.95 0.93 2.72 + 1 C 6 6.23 1.99 0.39 1.53 1.04 1.29 + 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 + 3 H 1 0.76 0.51 0.25 + 4 H 1 0.78 0.48 0.29 + 5 H 1 0.78 0.49 0.30 + 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -35677,19 +29077,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.933981 0.000000 11.281423 - 1 0 1 0 -2.502057 0.000000 17.423604 - 1 0 0 1 -2.231750 0.000000 22.934899 + 1 1 0 0 -0.408372 0.000000 2.073281 + 1 0 1 0 2.196720 0.000000 3.233980 + 1 0 0 1 -0.279580 0.000000 4.216374 - 2 2 0 0 -19.602389 0.000000 16.842936 - 2 1 1 0 -0.386738 0.000000 -21.041747 - 2 1 0 1 -0.768638 0.000000 14.731490 - 2 0 2 0 -48.516101 0.000000 396.483495 - 2 0 1 1 -7.412341 0.000000 51.421490 - 2 0 0 2 -22.206846 0.000000 43.414678 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.410951 0.000000 12.735486 + 2 1 1 0 2.753371 0.000000 -56.798873 + 2 1 0 1 0.007606 0.000000 0.050759 + 2 0 2 0 -41.567554 0.000000 471.059582 + 2 0 1 1 -0.057954 0.000000 3.618111 + 2 0 0 2 -20.063799 0.000000 6.604603 NWChem Gradients Module ----------------------- @@ -35706,42 +29103,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.389997 1.232042 -0.468451 0.011386 0.071539 0.035702 - 2 F 0.292396 5.463439 1.751652 -0.000823 0.004428 0.000133 - 3 H 0.266295 2.358640 0.926346 -0.017762 -0.047528 -0.043561 - 4 H 0.575715 1.179608 -2.240880 0.000231 -0.006302 0.003285 - 5 H -2.357777 0.791545 -0.568982 0.003946 -0.007039 0.001376 - 6 Cl 0.735624 -2.557023 0.697897 0.003022 -0.015098 0.003066 + 1 C -0.285073 2.189440 -0.070056 0.007438 -0.043145 0.002396 + 2 F -0.490321 4.999040 0.284601 0.009457 0.031860 0.024469 + 3 H 0.729432 1.863060 1.567651 -0.017414 0.028318 -0.022931 + 4 H 0.750709 1.667720 -1.750556 0.001129 -0.011783 -0.002323 + 5 H -2.101175 1.259853 -0.071075 0.000081 -0.011618 -0.001895 + 6 Cl 0.518685 -3.510862 0.137017 -0.000691 0.006368 0.000286 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.63738608697213 - neb: running bead 8 + neb: finished bead 2 + neb: final energy -595.75178140137768 + neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.32066850 2.03771998 -0.16561064 2.000 + 2 -0.32603142 5.07631736 0.58733731 1.720 + 3 0.64609225 1.93044325 1.44868479 1.300 + 4 0.71157262 1.56682436 -1.86106034 1.300 + 5 -2.16047911 1.16176948 -0.18058707 1.300 + 6 0.57177067 -3.30482300 0.26881690 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.917 angstrom**2 + molecular volume = 66.586 angstrom**3 + G(cav/disp) = 1.400 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -35750,31 +29173,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.42193223 1.10756449 -0.55335563 2.000 - 2 0.45809303 5.54587506 2.06014042 1.720 - 3 0.15973104 2.42893114 0.76933883 1.300 - 4 0.53397165 1.06817072 -2.33006990 1.300 - 5 -2.39088870 0.68178842 -0.67279647 1.300 - 6 0.78328173 -2.36407840 0.82432370 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 190 ) 190 - 2 ( 28, 481 ) 481 - 3 ( 3, 4 ) 4 - 4 ( 14, 161 ) 161 - 5 ( 14, 151 ) 151 - 6 ( 26, 455 ) 455 - number of -cosmo- surface points = 108 - molecular surface = 90.893 angstrom**2 - molecular volume = 56.167 angstrom**3 - G(cav/disp) = 1.314 kcal/mol ...... end of -cosmo- initialization ...... @@ -35818,7 +29216,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 79.0s + Starting SCF solution at 79.1s @@ -35831,292 +29229,282 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 108 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 108 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.845D+04 #integrals = 1.752D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6465289837 3.13D-02 1.22D-02 77.6 - 2 -595.6466215512 1.59D-03 1.32D-03 77.7 - 3 -595.6466237347 3.42D-04 2.98D-04 77.8 - 4 -595.6466241946 7.24D-05 6.28D-05 77.9 - 5 -595.6466242744 1.47D-05 1.27D-05 77.9 - 6 -595.6466242433 1.17D-06 6.32D-07 78.0 - 7 -595.6466243135 7.30D-07 4.57D-07 78.1 + 1 -595.7133226106 3.60D-02 8.16D-03 79.1 + 2 -595.7134290634 1.22D-03 5.11D-04 79.2 + 3 -595.7134293556 1.34D-04 7.74D-05 79.4 + 4 -595.7134293591 2.12D-05 1.12D-05 79.6 + 5 -595.7134293608 3.49D-06 1.66D-06 79.8 + 6 -595.7134293616 5.79D-07 2.73D-07 79.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6466243135 - (electrostatic) solvation energy = 595.6466243135 (******** kcal/mol) + sol phase energy = -595.7134293616 + (electrostatic) solvation energy = 595.7134293616 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.646624313537 - One-electron energy = -1003.245779656853 - Two-electron energy = 319.508618060577 - Nuclear repulsion energy = 81.658338750956 - COSMO energy = 6.432198531782 + Total SCF energy = -595.713429361646 + One-electron energy = -1000.809537917728 + Two-electron energy = 318.025852200655 + Nuclear repulsion energy = 80.463157481583 + COSMO energy = 6.607098873844 - Time for solution = 0.7s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -104.0654 - 2 -25.8129 - 3 -11.2250 - 4 -10.4566 - 5 -7.9202 - 6 -7.9174 - 7 -7.9174 - 8 -1.2395 - 9 -1.0631 - 10 -0.9219 - 11 -0.6198 - 12 -0.6084 - 13 -0.4628 - 14 -0.4285 - 15 -0.4266 - 16 -0.3489 - 17 -0.3483 - 18 -0.3313 - 19 0.1401 - 20 0.3063 - 21 0.3456 - 22 0.4856 - 23 0.7299 - 24 0.8084 - 25 0.8135 - 26 0.8739 - 27 0.9434 - 28 0.9551 + 1 -103.9783 + 2 -26.0594 + 3 -11.2304 + 4 -10.3673 + 5 -7.8302 + 6 -7.8301 + 7 -7.8300 + 8 -1.4518 + 9 -0.9606 + 10 -0.9316 + 11 -0.6468 + 12 -0.6112 + 13 -0.5389 + 14 -0.5132 + 15 -0.4998 + 16 -0.3683 + 17 -0.3680 + 18 -0.3631 + 19 0.2335 + 20 0.3093 + 21 0.3581 + 22 0.3788 + 23 0.7354 + 24 0.8569 + 25 0.8614 + 26 0.8903 + 27 0.9363 + 28 0.9513 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.239548D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.451839D+00 + MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.825252 2 F s 10 -0.252832 2 F s - 11 0.229717 2 F s + 15 0.790488 2 F s 10 -0.248633 2 F s + 11 0.237494 2 F s - Vector 9 Occ=2.000000D+00 E=-1.063149D+00 - MO Center= 2.3D-01, -7.4D-01, 2.3D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-9.605508D-01 + MO Center= 1.0D-01, -4.8D-01, 6.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.498719 6 Cl s 34 0.418844 6 Cl s - 26 -0.399435 6 Cl s 6 0.323917 1 C s + 30 0.409322 6 Cl s 34 0.405786 6 Cl s + 6 0.383885 1 C s 26 -0.340921 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.219240D-01 - MO Center= -8.4D-02, 1.5D-01, -1.4D-01, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.315586D-01 + MO Center= 6.6D-02, -2.0D-01, 5.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.575066 1 C s 34 -0.334739 6 Cl s - 30 -0.294518 6 Cl s 26 0.245876 6 Cl s - 2 0.190197 1 C s 1 -0.185588 1 C s + 6 0.447132 1 C s 34 -0.394385 6 Cl s + 30 -0.373532 6 Cl s 26 0.316550 6 Cl s + 2 0.165598 1 C s 15 -0.161986 2 F s + 1 -0.154734 1 C s - Vector 11 Occ=2.000000D+00 E=-6.197641D-01 - MO Center= -1.6D-01, 7.5D-01, -1.1D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.468018D-01 + MO Center= -1.4D-01, 1.4D+00, 5.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.302628 1 C pz 9 0.252472 1 C pz - 19 0.245889 3 H s 4 0.213303 1 C py - 8 0.177177 1 C py 3 0.161203 1 C px + 5 0.299810 1 C pz 9 0.221934 1 C pz + 19 0.209595 3 H s 17 -0.180549 2 F py + 3 0.168812 1 C px 18 0.164833 2 F pz + 13 -0.159265 2 F py 14 0.153151 2 F pz - Vector 12 Occ=2.000000D+00 E=-6.084075D-01 - MO Center= -2.9D-01, 4.6D-01, -4.8D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.112354D-01 + MO Center= -2.3D-01, 1.4D+00, -1.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.333435 1 C px 7 0.260667 1 C px - 21 0.227269 4 H s 23 -0.217199 5 H s - 5 -0.204701 1 C pz 22 0.165360 4 H s - 9 -0.161151 1 C pz 24 -0.159551 5 H s + 3 0.284805 1 C px 7 0.259703 1 C px + 16 0.253835 2 F px 12 0.232707 2 F px + 21 0.182528 4 H s 23 -0.179972 5 H s + 5 -0.169826 1 C pz 9 -0.154739 1 C pz + 18 -0.150998 2 F pz - Vector 13 Occ=2.000000D+00 E=-4.627909D-01 - MO Center= 2.6D-01, -7.7D-01, 2.6D-01, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.389105D-01 + MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.458061 6 Cl py 36 0.387373 6 Cl py - 28 -0.216751 6 Cl py 8 -0.190786 1 C py - 4 -0.170406 1 C py + 18 0.404741 2 F pz 14 0.347253 2 F pz + 17 0.297259 2 F py 13 0.248582 2 F py + 16 0.189897 2 F px 4 -0.187572 1 C py + 8 -0.176950 1 C py 12 0.163877 2 F px - Vector 14 Occ=2.000000D+00 E=-4.285335D-01 - MO Center= 4.0D-01, -1.1D+00, 4.3D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-5.131912D-01 + MO Center= -2.1D-01, 2.1D+00, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.468888 6 Cl pz 37 0.436270 6 Cl pz - 31 0.262649 6 Cl px 35 0.244720 6 Cl px - 32 0.223305 6 Cl py 29 -0.218339 6 Cl pz - 36 0.208170 6 Cl py + 16 0.461613 2 F px 12 0.395056 2 F px + 18 -0.262030 2 F pz 14 -0.224186 2 F pz + 3 -0.194652 1 C px 24 0.171829 5 H s + 22 -0.170879 4 H s - Vector 15 Occ=2.000000D+00 E=-4.266436D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-4.997898D-01 + MO Center= -1.1D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.496407 6 Cl px 35 0.462997 6 Cl px - 33 -0.302569 6 Cl pz 37 -0.281759 6 Cl pz - 27 -0.230973 6 Cl px + 17 0.376949 2 F py 13 0.314322 2 F py + 18 -0.289388 2 F pz 14 -0.248741 2 F pz + 16 -0.217343 2 F px 5 0.200569 1 C pz + 12 -0.185478 2 F px 19 0.184957 3 H s - Vector 16 Occ=2.000000D+00 E=-3.489360D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.682542D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.634835 2 F px 12 0.503536 2 F px + 37 0.579487 6 Cl pz 33 0.550017 6 Cl pz + 29 -0.263117 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.483239D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 + Vector 17 Occ=2.000000D+00 E=-3.680491D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.584973 2 F pz 14 0.462920 2 F pz - 17 -0.251043 2 F py 13 -0.202213 2 F py + 35 0.578144 6 Cl px 31 0.549031 6 Cl px + 27 -0.262609 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.313222D-01 - MO Center= 2.2D-01, 2.7D+00, 9.9D-01, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.631212D-01 + MO Center= 2.9D-01, -1.6D+00, 1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.540912 2 F py 13 0.441537 2 F py - 20 -0.326792 3 H s 6 0.313314 1 C s - 18 0.229814 2 F pz 14 0.188053 2 F pz - 9 0.183881 1 C pz + 36 0.574588 6 Cl py 32 0.547325 6 Cl py + 28 -0.261404 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.400544D-01 - MO Center= -3.1D-02, 3.2D-02, -7.4D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 2.335214D-01 + MO Center= -1.9D-01, 1.4D+00, -4.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.775299 1 C py 36 0.584512 6 Cl py - 6 -0.518997 1 C s 34 0.343116 6 Cl s - 4 0.334157 1 C py 9 -0.278080 1 C pz - 32 0.269218 6 Cl py 7 -0.257967 1 C px - 37 -0.227059 6 Cl pz 35 -0.198937 6 Cl px + 8 0.713999 1 C py 17 0.427775 2 F py + 20 0.400818 3 H s 4 0.381196 1 C py + 15 -0.381525 2 F s 13 0.260050 2 F py + 9 -0.256021 1 C pz 7 -0.241343 1 C px + 18 0.152708 2 F pz - Vector 20 Occ=0.000000D+00 E= 3.063412D-01 - MO Center= -5.1D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.092967D-01 + MO Center= -2.6D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.029075 1 C s 24 -1.398650 5 H s - 22 -1.355347 4 H s 9 -0.646421 1 C pz - 7 -0.376104 1 C px 20 -0.188014 3 H s - 30 0.161525 6 Cl s + 6 2.240439 1 C s 22 -1.256311 4 H s + 24 -1.243525 5 H s 20 -0.808705 3 H s + 8 -0.481824 1 C py 9 -0.211761 1 C pz + 1 -0.159475 1 C s - Vector 21 Occ=0.000000D+00 E= 3.455789D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.580874D-01 + MO Center= -3.7D-01, 7.3D-01, -5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.552600 4 H s 24 -1.510491 5 H s - 7 -1.253850 1 C px 9 0.727975 1 C pz - 3 -0.247895 1 C px 8 -0.163348 1 C py + 24 -1.492682 5 H s 22 1.480930 4 H s + 7 -1.182947 1 C px 9 0.693700 1 C pz + 3 -0.272387 1 C px 8 -0.162592 1 C py + 5 0.159954 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.855521D-01 - MO Center= 1.0D-01, 1.2D+00, 4.3D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.788232D-01 + MO Center= 2.6D-01, 9.7D-01, 6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.363155 3 H s 6 -1.127822 1 C s - 9 -1.073776 1 C pz 8 -0.917811 1 C py - 7 -0.495732 1 C px 24 -0.369966 5 H s - 22 -0.356018 4 H s 15 -0.303494 2 F s - 17 0.301542 2 F py 5 -0.182745 1 C pz + 20 2.194213 3 H s 9 -1.322882 1 C pz + 7 -0.734320 1 C px 6 -0.720424 1 C s + 24 -0.679714 5 H s 22 -0.663996 4 H s + 8 -0.356964 1 C py 5 -0.230563 1 C pz + 17 -0.158666 2 F py 15 0.152755 2 F s - Vector 23 Occ=0.000000D+00 E= 7.299302D-01 - MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.353997D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.695907 6 Cl s 34 -1.661363 6 Cl s - 32 -0.437227 6 Cl py 26 -0.386110 6 Cl s - 36 0.311557 6 Cl py 6 -0.197357 1 C s - 8 -0.191515 1 C py 33 0.184434 6 Cl pz - 31 0.158649 6 Cl px + 30 1.749431 6 Cl s 34 -1.602259 6 Cl s + 26 -0.420140 6 Cl s 6 -0.357104 1 C s + 4 -0.242927 1 C py 36 0.178996 6 Cl py + 32 -0.177510 6 Cl py 8 0.175142 1 C py + 20 0.155929 3 H s - Vector 24 Occ=0.000000D+00 E= 8.084102D-01 - MO Center= 3.2D-01, -9.3D-01, 3.4D-01, r^2= 2.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.568881D-01 + MO Center= 1.3D-01, -1.1D+00, 3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.885560 6 Cl pz 37 -0.779316 6 Cl pz - 32 0.587536 6 Cl py 36 -0.576750 6 Cl py - 31 0.379305 6 Cl px 9 -0.339024 1 C pz - 35 -0.325748 6 Cl px 8 -0.320653 1 C py - 19 0.278519 3 H s 29 -0.257137 6 Cl pz + 33 1.044849 6 Cl pz 37 -0.957144 6 Cl pz + 9 -0.798837 1 C pz 20 0.315296 3 H s + 19 0.305786 3 H s 29 -0.304362 6 Cl pz + 5 0.282890 1 C pz 7 -0.270054 1 C px + 31 0.243736 6 Cl px 35 -0.223758 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.135283D-01 - MO Center= 3.4D-01, -9.8D-01, 3.4D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 8.613681D-01 + MO Center= 2.5D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.004620 6 Cl px 35 -0.914840 6 Cl px - 33 -0.526555 6 Cl pz 37 0.482009 6 Cl pz - 7 -0.354292 1 C px 27 -0.290724 6 Cl px - 23 -0.217112 5 H s 21 0.213802 4 H s - 3 0.199350 1 C px 9 0.188277 1 C pz + 31 1.076152 6 Cl px 35 -0.990250 6 Cl px + 7 -0.608708 1 C px 27 -0.313096 6 Cl px + 33 -0.307382 6 Cl pz 37 0.282690 6 Cl pz + 23 -0.272431 5 H s 3 0.223832 1 C px + 21 0.203143 4 H s 32 0.188630 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.739017D-01 - MO Center= 1.6D-01, -6.0D-01, 1.3D-01, r^2= 3.2D+00 + Vector 26 Occ=0.000000D+00 E= 8.902812D-01 + MO Center= 2.1D-01, -1.2D+00, 1.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.197754 6 Cl py 34 1.154015 6 Cl s - 8 0.926662 1 C py 32 -0.815456 6 Cl py - 30 -0.796553 6 Cl s 37 -0.639793 6 Cl pz - 35 -0.517721 6 Cl px 33 0.475620 6 Cl pz - 31 0.377208 6 Cl px 4 -0.359030 1 C py + 32 1.063343 6 Cl py 36 -0.953434 6 Cl py + 4 -0.394662 1 C py 6 -0.318715 1 C s + 28 -0.310369 6 Cl py 8 0.286511 1 C py + 31 -0.257740 6 Cl px 35 0.235324 6 Cl px + 33 -0.179818 6 Cl pz 37 0.165959 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.434417D-01 - MO Center= -5.7D-02, 3.5D-01, -4.7D-02, r^2= 2.7D+00 + Vector 27 Occ=0.000000D+00 E= 9.363066D-01 + MO Center= -1.3D-01, 4.1D-01, -1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.251487 1 C px 9 -0.684767 1 C pz - 3 -0.646447 1 C px 35 -0.574706 6 Cl px - 23 0.462604 5 H s 21 -0.450671 4 H s - 31 0.407583 6 Cl px 5 0.352873 1 C pz - 37 0.321638 6 Cl pz 33 -0.230611 6 Cl pz + 9 1.155416 1 C pz 7 0.733388 1 C px + 5 -0.575300 1 C pz 33 0.498670 6 Cl pz + 37 -0.499162 6 Cl pz 19 -0.435318 3 H s + 3 -0.385007 1 C px 31 0.284711 6 Cl px + 35 -0.285290 6 Cl px 23 0.282467 5 H s - Vector 28 Occ=0.000000D+00 E= 9.551462D-01 - MO Center= -1.6D-01, 1.4D-01, -2.7D-01, r^2= 2.7D+00 + Vector 28 Occ=0.000000D+00 E= 9.512633D-01 + MO Center= -6.6D-02, 7.0D-01, 4.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.270619 1 C pz 8 0.652431 1 C py - 5 -0.643369 1 C pz 7 0.620905 1 C px - 37 -0.517139 6 Cl pz 19 -0.448325 3 H s - 36 -0.409745 6 Cl py 33 0.364343 6 Cl pz - 3 -0.321627 1 C px 32 0.293671 6 Cl py + 7 1.065867 1 C px 9 -0.704186 1 C pz + 3 -0.595771 1 C px 21 -0.465056 4 H s + 23 0.435150 5 H s 35 -0.429801 6 Cl px + 31 0.420307 6 Cl px 5 0.389916 1 C pz + 37 0.289140 6 Cl pz 33 -0.283918 6 Cl pz center of mass -------------- - x = 0.42498238 y = 0.58262924 z = 0.85625642 + x = 0.13252462 y = 0.14529753 z = 0.26052425 moments of inertia (a.u.) ------------------ - 842.641020244640 39.854647586500 -18.695609564424 - 39.854647586500 85.202143224530 -106.055956617565 - -18.695609564424 -106.055956617565 799.821481625876 + 937.821645895434 106.838885287601 0.006060919391 + 106.838885287601 29.474874349624 -18.584987768411 + 0.006060919391 -18.584987768411 946.564779293605 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.62 1.99 0.39 1.50 1.22 1.51 - 2 F 9 9.84 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.45 0.22 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.43 2.00 1.96 5.91 1.10 2.96 0.91 2.60 + 1 C 6 6.30 1.99 0.40 1.50 1.07 1.34 + 2 F 9 9.48 1.98 0.44 2.43 1.55 3.07 + 3 H 1 0.73 0.52 0.21 + 4 H 1 0.76 0.48 0.28 + 5 H 1 0.76 0.48 0.28 + 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -36125,19 +29513,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.030230 0.000000 13.209847 - 1 0 1 0 -3.128126 0.000000 20.547820 - 1 0 0 1 -2.540375 0.000000 27.001105 + 1 1 0 0 -0.538630 0.000000 4.058993 + 1 0 1 0 1.696292 0.000000 6.390222 + 1 0 0 1 -0.613432 0.000000 8.269297 - 2 2 0 0 -19.671974 0.000000 19.413807 - 2 1 1 0 -1.387657 0.000000 -12.090465 - 2 1 0 1 -1.163857 0.000000 21.358293 - 2 0 2 0 -48.803971 0.000000 386.687030 - 2 0 1 1 -9.219716 0.000000 64.942304 - 2 0 0 2 -23.270395 0.000000 58.060247 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.275564 0.000000 12.722748 + 2 1 1 0 2.627127 0.000000 -51.086986 + 2 1 0 1 -0.033066 0.000000 1.210010 + 2 0 2 0 -41.881401 0.000000 450.037592 + 2 0 1 1 -0.413839 0.000000 9.376967 + 2 0 0 2 -20.074627 0.000000 10.092555 NWChem Gradients Module ----------------------- @@ -36154,42 +29539,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.421932 1.107564 -0.553356 0.002607 0.051855 0.014954 - 2 F 0.458093 5.545875 2.060140 -0.000568 0.008637 0.000961 - 3 H 0.159731 2.428931 0.769339 -0.008186 -0.037810 -0.024705 - 4 H 0.533972 1.068171 -2.330070 -0.000358 -0.004248 0.004232 - 5 H -2.390889 0.681788 -0.672796 0.004594 -0.004843 0.001498 - 6 Cl 0.783282 -2.364078 0.824324 0.001912 -0.013591 0.003060 + 1 C -0.320668 2.037720 -0.165611 0.017453 -0.062946 0.015039 + 2 F -0.326031 5.076317 0.587337 0.017851 0.047579 0.043166 + 3 H 0.646092 1.930443 1.448685 -0.035924 0.042533 -0.051487 + 4 H 0.711573 1.566824 -1.861060 0.000193 -0.018928 -0.003120 + 5 H -2.160479 1.161769 -0.180587 0.001504 -0.018382 -0.004105 + 6 Cl 0.571771 -3.304823 0.268817 -0.001077 0.010143 0.000506 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64662431353679 - neb: running bead 9 + neb: finished bead 3 + neb: final energy -595.71342936164638 + neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.34715342 1.84182504 -0.25670644 2.000 + 2 -0.17222667 5.18257705 0.87987455 1.720 + 3 0.56087477 2.02667817 1.33247404 1.300 + 4 0.67942061 1.47057275 -1.96257764 1.300 + 5 -2.21576508 1.06755971 -0.27814318 1.300 + 6 0.61710631 -3.12096129 0.38265962 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 10, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 107.374 angstrom**2 + molecular volume = 66.224 angstrom**3 + G(cav/disp) = 1.397 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -36198,31 +29609,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45471849 0.99321293 -0.63334302 2.000 - 2 0.62104349 5.63275405 2.36480942 1.720 - 3 0.05946951 2.48263825 0.61213120 1.300 - 4 0.49202102 0.95799332 -2.42541834 1.300 - 5 -2.43349676 0.57660137 -0.77088376 1.300 - 6 0.83793774 -2.17494849 0.95028546 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 195 ) 195 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 448 ) 448 - number of -cosmo- surface points = 106 - molecular surface = 91.945 angstrom**2 - molecular volume = 56.724 angstrom**3 - G(cav/disp) = 1.320 kcal/mol ...... end of -cosmo- initialization ...... @@ -36258,7 +29644,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 80.2s + Forming initial guess at 80.1s Loading old vectors from job with title : @@ -36266,7 +29652,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 80.2s + Starting SCF solution at 80.1s @@ -36279,292 +29665,271 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.803D+04 #integrals = 1.724D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6498951817 1.79D-02 6.92D-03 78.8 - 2 -595.6499265927 8.75D-04 7.18D-04 78.8 - 3 -595.6499278547 1.78D-04 1.52D-04 78.9 - 4 -595.6499285452 3.78D-05 3.29D-05 79.0 - 5 -595.6499286647 1.45D-06 9.64D-07 79.1 - 6 -595.6499284329 9.33D-07 5.31D-07 79.2 + 1 -595.6643324086 2.11D-02 5.55D-03 80.2 + 2 -595.6643738333 5.20D-04 3.00D-04 80.3 + 3 -595.6643739046 8.67D-05 4.38D-05 80.6 + 4 -595.6643739050 1.60D-05 7.80D-06 80.8 + 5 -595.6643739059 2.93D-06 1.42D-06 80.9 + 6 -595.6643739020 5.72D-07 2.78D-07 81.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6499284329 - (electrostatic) solvation energy = 595.6499284329 (******** kcal/mol) + sol phase energy = -595.6643739020 + (electrostatic) solvation energy = 595.6643739020 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.649928432907 - One-electron energy = -1003.457655953343 - Two-electron energy = 319.572765142594 - Nuclear repulsion energy = 81.827293374804 - COSMO energy = 6.407669003039 + Total SCF energy = -595.664373902010 + One-electron energy = -1000.301202977880 + Two-electron energy = 317.945796415274 + Nuclear repulsion energy = 80.117642689701 + COSMO energy = 6.573389970895 - Time for solution = 0.5s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -104.0746 - 2 -25.8054 - 3 -11.2237 - 4 -10.4669 - 5 -7.9306 - 6 -7.9274 - 7 -7.9274 - 8 -1.2312 - 9 -1.0801 - 10 -0.9162 - 11 -0.6101 - 12 -0.6060 - 13 -0.4799 - 14 -0.4336 - 15 -0.4322 - 16 -0.3421 - 17 -0.3419 - 18 -0.3266 - 19 0.1561 - 20 0.3070 - 21 0.3432 - 22 0.4593 - 23 0.7294 - 24 0.8083 - 25 0.8102 - 26 0.8659 - 27 0.9482 - 28 0.9611 + 1 -103.9849 + 2 -25.9990 + 3 -11.2424 + 4 -10.3739 + 5 -7.8368 + 6 -7.8365 + 7 -7.8365 + 8 -1.3898 + 9 -0.9743 + 10 -0.9341 + 11 -0.6527 + 12 -0.6083 + 13 -0.4847 + 14 -0.4846 + 15 -0.4578 + 16 -0.3732 + 17 -0.3729 + 18 -0.3625 + 19 0.1637 + 20 0.3066 + 21 0.3530 + 22 0.3861 + 23 0.7373 + 24 0.8448 + 25 0.8520 + 26 0.9125 + 27 0.9349 + 28 0.9422 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.231201D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.389832D+00 + MO Center= -9.1D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.828832 2 F s 10 -0.253313 2 F s - 11 0.229593 2 F s + 15 0.803084 2 F s 10 -0.250684 2 F s + 11 0.237516 2 F s - Vector 9 Occ=2.000000D+00 E=-1.080118D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-9.742707D-01 + MO Center= 7.8D-02, -3.1D-01, 5.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.502973 6 Cl s 34 0.408837 6 Cl s - 26 -0.400759 6 Cl s 6 0.323347 1 C s + 6 0.410937 1 C s 30 0.387714 6 Cl s + 34 0.373697 6 Cl s 26 -0.320550 6 Cl s + 2 0.161792 1 C s - Vector 10 Occ=2.000000D+00 E=-9.162083D-01 - MO Center= -9.9D-02, 1.4D-01, -1.7D-01, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.341113D-01 + MO Center= 9.7D-02, -3.8D-01, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.582712 1 C s 34 -0.337781 6 Cl s - 30 -0.293822 6 Cl s 26 0.243708 6 Cl s - 1 -0.184829 1 C s 2 0.184963 1 C s + 6 0.426110 1 C s 34 -0.423990 6 Cl s + 30 -0.397509 6 Cl s 26 0.337557 6 Cl s + 2 0.165531 1 C s - Vector 11 Occ=2.000000D+00 E=-6.101290D-01 - MO Center= -1.8D-01, 6.6D-01, -1.5D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.527046D-01 + MO Center= -1.3D-01, 1.1D+00, 1.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.280188 1 C pz 9 0.240901 1 C pz - 19 0.240312 3 H s 4 0.230079 1 C py - 8 0.199987 1 C py 3 0.156691 1 C px + 5 0.336040 1 C pz 19 0.243232 3 H s + 9 0.234981 1 C pz 3 0.188859 1 C px + 17 -0.154704 2 F py - Vector 12 Occ=2.000000D+00 E=-6.060098D-01 - MO Center= -2.9D-01, 3.8D-01, -5.0D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.082536D-01 + MO Center= -2.6D-01, 9.4D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.324784 1 C px 7 0.261204 1 C px - 21 0.224679 4 H s 23 -0.209076 5 H s - 5 -0.207220 1 C pz 9 -0.168326 1 C pz - 22 0.163334 4 H s 24 -0.153789 5 H s + 3 0.336216 1 C px 7 0.264116 1 C px + 21 0.223227 4 H s 23 -0.219904 5 H s + 5 -0.200592 1 C pz 22 0.159758 4 H s + 9 -0.157815 1 C pz 24 -0.157357 5 H s - Vector 13 Occ=2.000000D+00 E=-4.799183D-01 - MO Center= 2.5D-01, -6.8D-01, 2.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-4.846986D-01 + MO Center= -1.2D-01, 2.6D+00, 4.2D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.425740 6 Cl py 36 0.336708 6 Cl py - 28 -0.200803 6 Cl py 8 -0.199621 1 C py - 33 -0.190203 6 Cl pz 4 -0.185555 1 C py - 31 -0.159689 6 Cl px + 16 0.596070 2 F px 12 0.505202 2 F px - Vector 14 Occ=2.000000D+00 E=-4.335847D-01 - MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.846129D-01 + MO Center= -8.2D-02, 2.6D+00, 4.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.440204 6 Cl pz 37 0.404401 6 Cl pz - 32 0.293071 6 Cl py 36 0.269114 6 Cl py - 31 0.244620 6 Cl px 35 0.225014 6 Cl px - 29 -0.204179 6 Cl pz + 18 0.588893 2 F pz 14 0.499299 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.322200D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.578240D-01 + MO Center= -5.2D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.494271 6 Cl px 35 0.454954 6 Cl px - 33 -0.307042 6 Cl pz 37 -0.282286 6 Cl pz - 27 -0.229152 6 Cl px + 17 0.495464 2 F py 13 0.412271 2 F py + 8 -0.198924 1 C py 32 0.162914 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.420786D-01 - MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.731686D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.634085 2 F px 12 0.502556 2 F px + 37 0.578715 6 Cl pz 33 0.553622 6 Cl pz + 29 -0.264379 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.418817D-01 - MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.728954D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.555856 2 F pz 14 0.440307 2 F pz - 17 -0.318680 2 F py 13 -0.253348 2 F py + 35 0.574729 6 Cl px 31 0.550170 6 Cl px + 27 -0.262678 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.266384D-01 - MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.624992D-01 + MO Center= 2.8D-01, -1.1D+00, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.517271 2 F py 13 0.419274 2 F py - 20 -0.337714 3 H s 6 0.300967 1 C s - 18 0.286734 2 F pz 14 0.232895 2 F pz - 8 0.164481 1 C py 9 0.162431 1 C pz + 36 0.555362 6 Cl py 32 0.520685 6 Cl py + 28 -0.249058 6 Cl py 17 -0.209897 2 F py + 13 -0.167054 2 F py - Vector 19 Occ=0.000000D+00 E= 1.560849D-01 - MO Center= -2.0D-04, -7.2D-02, -4.3D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.636715D-01 + MO Center= -1.9D-01, 1.3D+00, -6.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.764889 1 C py 6 0.708514 1 C s - 36 -0.634111 6 Cl py 34 -0.434497 6 Cl s - 9 0.348892 1 C pz 37 0.314398 6 Cl pz - 4 -0.302978 1 C py 7 0.295482 1 C px - 32 -0.264169 6 Cl py 35 0.256591 6 Cl px + 8 0.650306 1 C py 4 0.415682 1 C py + 17 0.344251 2 F py 15 -0.243402 2 F s + 13 0.226423 2 F py 6 0.181547 1 C s + 7 -0.177574 1 C px 18 0.171546 2 F pz + 36 0.161444 6 Cl py 9 -0.158810 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.070494D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.065779D-01 + MO Center= -3.3D-01, 6.8D-01, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.996974 1 C s 24 -1.385613 5 H s - 22 -1.348074 4 H s 9 -0.670428 1 C pz - 7 -0.391242 1 C px 20 -0.202384 3 H s - 30 0.173212 6 Cl s + 6 2.192824 1 C s 22 -1.301840 4 H s + 24 -1.285227 5 H s 20 -0.630581 3 H s + 8 -0.423677 1 C py 9 -0.312821 1 C pz + 1 -0.153702 1 C s - Vector 21 Occ=0.000000D+00 E= 3.431954D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.530298D-01 + MO Center= -4.0D-01, 6.8D-01, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.535465 4 H s 24 -1.500589 5 H s - 7 -1.253198 1 C px 9 0.722027 1 C pz - 3 -0.246807 1 C px 8 -0.162446 1 C py + 22 1.509160 4 H s 24 -1.513829 5 H s + 7 -1.196166 1 C px 9 0.713529 1 C pz + 3 -0.267380 1 C px 8 -0.163500 1 C py + 5 0.158819 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.593192D-01 - MO Center= 3.5D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.861421D-01 + MO Center= 2.8D-01, 1.0D+00, 6.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.155788 3 H s 6 -0.984586 1 C s - 9 -0.951297 1 C pz 8 -0.933441 1 C py - 7 -0.421028 1 C px 24 -0.354069 5 H s - 22 -0.347254 4 H s 17 0.245739 2 F py - 15 -0.231441 2 F s 4 -0.176216 1 C py + 20 2.416382 3 H s 9 -1.370952 1 C pz + 6 -0.908871 1 C s 7 -0.775999 1 C px + 24 -0.637404 5 H s 22 -0.592259 4 H s + 8 -0.353747 1 C py 5 -0.210049 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.293566D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.373165D-01 + MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.692768 6 Cl s 34 -1.694500 6 Cl s - 32 -0.432605 6 Cl py 26 -0.380799 6 Cl s - 36 0.279412 6 Cl py 33 0.221654 6 Cl pz - 8 -0.215287 1 C py 31 0.180711 6 Cl px - 6 -0.153024 1 C s + 30 1.753812 6 Cl s 34 -1.607399 6 Cl s + 26 -0.420448 6 Cl s 6 -0.331431 1 C s + 32 -0.241428 6 Cl py 36 0.235463 6 Cl py + 4 -0.188739 1 C py - Vector 24 Occ=0.000000D+00 E= 8.083024D-01 - MO Center= 3.7D-01, -9.3D-01, 4.2D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.447610D-01 + MO Center= 9.7D-02, -8.4D-01, 1.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.870528 6 Cl pz 37 -0.781363 6 Cl pz - 32 0.662203 6 Cl py 36 -0.640125 6 Cl py - 31 0.378709 6 Cl px 35 -0.333987 6 Cl px - 29 -0.251615 6 Cl pz 8 -0.247977 1 C py - 19 0.241760 3 H s 9 -0.234288 1 C pz + 33 -0.948421 6 Cl pz 9 0.900285 1 C pz + 37 0.855290 6 Cl pz 7 0.360845 1 C px + 20 -0.357349 3 H s 19 -0.345975 3 H s + 5 -0.336495 1 C pz 31 -0.302157 6 Cl px + 29 0.277193 6 Cl pz 35 0.273217 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.102399D-01 - MO Center= 3.7D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.520297D-01 + MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.012229 6 Cl px 35 -0.930711 6 Cl px - 33 -0.547023 6 Cl pz 37 0.504097 6 Cl pz - 27 -0.292113 6 Cl px 7 -0.282733 1 C px - 23 -0.202864 5 H s 21 0.200060 4 H s - 3 0.175617 1 C px 29 0.157858 6 Cl pz + 31 1.001611 6 Cl px 35 -0.910989 6 Cl px + 7 -0.680345 1 C px 33 -0.384208 6 Cl pz + 37 0.349716 6 Cl pz 23 -0.295499 5 H s + 27 -0.292099 6 Cl px 3 0.277731 1 C px + 21 0.248842 4 H s 9 0.197108 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.658866D-01 - MO Center= 2.2D-01, -6.4D-01, 2.2D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 9.124677D-01 + MO Center= 2.3D-01, -1.1D+00, 1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.293766 6 Cl s 36 1.234320 6 Cl py - 8 0.910878 1 C py 30 -0.854420 6 Cl s - 32 -0.806874 6 Cl py 37 -0.735171 6 Cl pz - 35 -0.572777 6 Cl px 33 0.508292 6 Cl pz - 31 0.390762 6 Cl px 9 -0.370603 1 C pz + 32 1.025218 6 Cl py 36 -0.951383 6 Cl py + 33 -0.353805 6 Cl pz 31 -0.347756 6 Cl px + 37 0.341366 6 Cl pz 35 0.331459 6 Cl px + 6 -0.296082 1 C s 28 -0.296657 6 Cl py + 9 -0.270869 1 C pz 19 0.258250 3 H s - Vector 27 Occ=0.000000D+00 E= 9.481596D-01 - MO Center= -8.5D-02, 3.6D-01, -8.7D-02, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.348988D-01 + MO Center= -7.5D-02, 7.0D-02, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.263406 1 C px 9 -0.721698 1 C pz - 3 -0.653602 1 C px 35 -0.564703 6 Cl px - 21 -0.465263 4 H s 23 0.465325 5 H s - 5 0.371729 1 C pz 31 0.367708 6 Cl px - 37 0.322788 6 Cl pz 33 -0.211603 6 Cl pz + 9 1.059506 1 C pz 7 0.757689 1 C px + 5 -0.511838 1 C pz 37 -0.498187 6 Cl pz + 36 -0.491316 6 Cl py 33 0.487529 6 Cl pz + 32 0.478005 6 Cl py 3 -0.389497 1 C px + 19 -0.344843 3 H s 23 0.326556 5 H s - Vector 28 Occ=0.000000D+00 E= 9.611222D-01 - MO Center= -1.8D-01, 1.5D-01, -3.2D-01, r^2= 2.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.421548D-01 + MO Center= -4.7D-02, 4.3D-01, 4.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.218460 1 C pz 8 0.792442 1 C py - 5 -0.623836 1 C pz 7 0.600753 1 C px - 19 -0.475815 3 H s 37 -0.471770 6 Cl pz - 36 -0.413140 6 Cl py 4 -0.369718 1 C py - 3 -0.311501 1 C px 33 0.298505 6 Cl pz + 7 1.001605 1 C px 9 -0.746847 1 C pz + 3 -0.553882 1 C px 35 -0.510903 6 Cl px + 31 0.491285 6 Cl px 21 -0.450779 4 H s + 5 0.405146 1 C pz 23 0.390654 5 H s + 37 0.376722 6 Cl pz 33 -0.364701 6 Cl pz center of mass -------------- - x = 0.48915556 y = 0.68016519 z = 0.98496540 + x = 0.19072887 y = 0.23230189 z = 0.37833411 moments of inertia (a.u.) ------------------ - 838.199386616905 26.433363594657 -26.687695860869 - 26.433363594657 106.680439629712 -125.765489573975 - -26.687695860869 -125.765489573975 779.658928644995 + 911.836535688951 95.267239742371 -1.500177631434 + 95.267239742371 35.040622939818 -32.647469857351 + -1.500177631434 -32.647469857351 913.890213507534 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.51 1.23 1.57 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.45 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.34 2.00 1.96 5.91 1.10 2.97 0.90 2.50 + 1 C 6 6.33 1.99 0.42 1.47 1.09 1.37 + 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 + 3 H 1 0.70 0.53 0.17 + 4 H 1 0.74 0.48 0.26 + 5 H 1 0.74 0.48 0.26 + 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -36573,19 +29938,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.146640 0.000000 15.224016 - 1 0 1 0 -3.615696 0.000000 23.697173 - 1 0 0 1 -2.847332 0.000000 31.053909 + 1 1 0 0 -0.670017 0.000000 5.882377 + 1 0 1 0 0.934918 0.000000 9.202612 + 1 0 0 1 -1.012410 0.000000 11.975599 - 2 2 0 0 -19.792846 0.000000 22.815770 - 2 1 1 0 -2.361640 0.000000 -2.992304 - 2 1 0 1 -1.635604 0.000000 29.201552 - 2 0 2 0 -49.433141 0.000000 379.300624 - 2 0 1 1 -11.067809 0.000000 79.724942 - 2 0 0 2 -24.482127 0.000000 74.940995 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.053671 0.000000 13.149802 + 2 1 1 0 2.360395 0.000000 -44.840592 + 2 1 0 1 -0.117913 0.000000 3.215502 + 2 0 2 0 -43.565534 0.000000 435.082343 + 2 0 1 1 -1.353020 0.000000 17.418238 + 2 0 0 2 -20.195592 0.000000 15.556847 NWChem Gradients Module ----------------------- @@ -36602,168 +29964,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.454718 0.993213 -0.633343 -0.000959 0.022296 0.003700 - 2 F 0.621043 5.632754 2.364809 0.001589 0.010983 0.004693 - 3 H 0.059470 2.482638 0.612131 -0.003548 -0.021313 -0.011640 - 4 H 0.492021 0.957993 -2.425418 0.000473 -0.002420 0.000997 - 5 H -2.433497 0.576601 -0.770884 0.001135 -0.002995 0.000647 - 6 Cl 0.837938 -2.174948 0.950285 0.001311 -0.006551 0.001603 + 1 C -0.347153 1.841825 -0.256706 0.027006 -0.037560 0.038100 + 2 F -0.172227 5.182577 0.879875 0.018829 0.036212 0.041867 + 3 H 0.560875 2.026678 1.332474 -0.048137 0.029509 -0.075876 + 4 H 0.679421 1.470573 -1.962578 -0.001826 -0.019914 0.000082 + 5 H -2.215765 1.067560 -0.278143 0.005651 -0.018729 -0.004332 + 6 Cl 0.617106 -3.120961 0.382660 -0.001523 0.010481 0.000159 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.64992843290713 - neb: sum0a,sum0b,sum0,sum0_old= 7.2322508457049614E-002 5.3589434030334698E-002 5.3589434030334698E-002 7.2322508457049614E-002 1 T 0.10000000000000002 - neb: imax,Gmax= 110 6.6418332861807677E-002 - - neb: Path Energy # 6 - neb: ---------------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.75227446302119 - neb: 3 -595.71522288973847 - neb: 4 -595.66548006579421 - neb: 5 -595.63345698567980 - neb: 6 -595.62931089705978 - neb: 7 -595.63738608697213 - neb: 8 -595.64662431353679 - neb: 9 -595.64992843290713 - neb: 10 -595.64682363509269 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264714259776 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.75227446302119 -C -0.151665 1.163159 -0.037091 -F -0.259393 2.638971 0.150009 -H 0.387726 0.979404 0.830535 -H 0.395647 0.884765 -0.927939 -H -1.112991 0.668521 -0.040150 -Cl 0.276195 -1.853617 0.076274 - 6 - energy= -595.71522288973847 -C -0.171227 1.084248 -0.089156 -F -0.171183 2.677777 0.311784 -H 0.344280 1.012847 0.768843 -H 0.374309 0.831125 -0.988635 -H -1.146033 0.616730 -0.099561 -Cl 0.305373 -1.741524 0.148362 - 6 - energy= -595.66548006579421 -C -0.184654 0.974878 -0.138140 -F -0.090502 2.736681 0.465809 -H 0.300199 1.067768 0.710384 -H 0.358211 0.780408 -1.042936 -H -1.176319 0.567073 -0.150501 -Cl 0.328583 -1.645604 0.207022 - 6 - energy= -595.63345698567980 -C -0.191759 0.852326 -0.178382 -F -0.012932 2.797112 0.614112 -H 0.251979 1.134057 0.646755 -H 0.343092 0.732441 -1.091297 -H -1.202462 0.520341 -0.196980 -Cl 0.347601 -1.555073 0.257430 - 6 - energy= -595.62931089705978 -C -0.197324 0.740364 -0.213221 -F 0.067801 2.846975 0.765680 -H 0.197735 1.198045 0.572546 -H 0.325408 0.681274 -1.137747 -H -1.224529 0.471521 -0.244856 -Cl 0.366428 -1.456974 0.309237 - 6 - energy= -595.63738608697213 -C -0.206377 0.651969 -0.247894 -F 0.154729 2.891126 0.926934 -H 0.140917 1.248138 0.490201 -H 0.304655 0.624221 -1.185822 -H -1.247681 0.418867 -0.301092 -Cl 0.389275 -1.353118 0.369311 - 6 - energy= -595.64662431353679 -C -0.223277 0.586098 -0.292823 -F 0.242412 2.934750 1.090179 -H 0.084526 1.285334 0.407116 -H 0.282566 0.565251 -1.233019 -H -1.265203 0.360787 -0.356028 -Cl 0.414495 -1.251016 0.436213 - 6 - energy= -595.64992843290713 -C -0.240627 0.525585 -0.335151 -F 0.328642 2.980724 1.251403 -H 0.031470 1.313755 0.323926 -H 0.260366 0.506948 -1.283476 -H -1.287751 0.305124 -0.407934 -Cl 0.443417 -1.150933 0.502869 - 6 - energy= -595.64682363509269 -C -0.260082 0.465317 -0.381633 -F 0.414123 3.040166 1.412717 -H -0.019845 1.332382 0.243257 -H 0.240698 0.451436 -1.331036 -H -1.309431 0.250979 -0.459095 -Cl 0.470054 -1.059075 0.567428 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+00 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 6 -595.670599 -595.633457 -595.762647 -595.629311 0.06642 0.01725 0.00674 0.00576 81.2 - - - it,converged= 6 F - neb: iteration # 7 - neb: using fixed point - neb: ||,= 7.6266884258544720E-002 0.13240008868852676 - neb: taking fixed point step, running internal beads - neb: running bead 2 + neb: finished bead 4 + neb: final energy -595.66437390201020 + neb: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36422067 1.62700680 -0.33667458 2.000 + 2 -0.02258569 5.29133443 1.16636178 1.720 + 3 0.46917544 2.14022695 1.20880629 1.300 + 4 0.64864158 1.37803464 -2.05593000 1.300 + 5 -2.26488572 0.97734190 -0.36939042 1.300 + 6 0.65613158 -2.94569328 0.48440790 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.843 angstrom**2 + molecular volume = 67.261 angstrom**3 + G(cav/disp) = 1.404 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -36772,31 +30034,6 @@ Cl 0.470054 -1.059075 0.567428 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28749966 2.20651668 -0.06980112 2.000 - 2 -0.48950707 4.97662910 0.28238893 1.720 - 3 0.73503448 1.83658280 1.57033683 1.300 - 4 0.74368188 1.67642720 -1.75623437 1.300 - 5 -2.10486239 1.26797482 -0.08042844 1.300 - 6 0.52540928 -3.49587917 0.15131913 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 173 ) 173 - 2 ( 24, 362 ) 362 - 3 ( 9, 134 ) 134 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 104 - molecular surface = 90.172 angstrom**2 - molecular volume = 55.668 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -36832,7 +30069,7 @@ Cl 0.470054 -1.059075 0.567428 - Forming initial guess at 81.3s + Forming initial guess at 81.2s Loading old vectors from job with title : @@ -36853,286 +30090,2581 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.819D+04 #integrals = 1.676D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7533103737 2.73D-02 7.95D-03 79.8 - 2 -595.7533612801 4.47D-04 2.12D-04 79.9 - 3 -595.7533616670 3.17D-05 1.65D-05 80.0 - 4 -595.7533615818 2.82D-06 1.26D-06 80.0 - 5 -595.7533616006 1.41D-07 4.60D-08 80.1 + 1 -595.6316159190 2.39D-02 5.63D-03 81.3 + 2 -595.6316649284 7.88D-04 5.84D-04 81.4 + 3 -595.6316651257 1.32D-04 1.00D-04 81.6 + 4 -595.6316651300 2.42D-05 1.75D-05 81.9 + 5 -595.6316651346 4.53D-06 3.10D-06 82.1 + 6 -595.6316651374 8.42D-07 5.68D-07 82.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7533616006 - (electrostatic) solvation energy = 595.7533616006 (******** kcal/mol) + sol phase energy = -595.6316651374 + (electrostatic) solvation energy = 595.6316651374 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.753361600629 - One-electron energy = -1001.382301251333 - Two-electron energy = 318.179687713942 - Nuclear repulsion energy = 80.928138468971 - COSMO energy = 6.521113467790 + Total SCF energy = -595.631665137376 + One-electron energy = -1000.350879064188 + Two-electron energy = 318.108867734395 + Nuclear repulsion energy = 80.085361560676 + COSMO energy = 6.524984631740 - Time for solution = 0.4s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -103.9728 - 2 -26.0967 - 3 -11.2220 - 4 -10.3618 - 5 -7.8246 - 6 -7.8246 - 7 -7.8246 - 8 -1.5117 - 9 -0.9489 - 10 -0.9274 - 11 -0.6540 - 12 -0.6399 - 13 -0.5984 - 14 -0.5095 - 15 -0.5090 - 16 -0.3630 - 17 -0.3628 - 18 -0.3596 - 19 0.2992 - 20 0.3261 - 21 0.3637 - 22 0.3804 - 23 0.7397 - 24 0.8676 - 25 0.8697 - 26 0.8755 - 27 0.9472 - 28 0.9582 + 1 -104.0023 + 2 -25.9161 + 3 -11.2522 + 4 -10.3914 + 5 -7.8545 + 6 -7.8537 + 7 -7.8537 + 8 -1.3235 + 9 -0.9951 + 10 -0.9390 + 11 -0.6606 + 12 -0.6214 + 13 -0.4276 + 14 -0.4272 + 15 -0.4202 + 16 -0.3855 + 17 -0.3851 + 18 -0.3576 + 19 0.1204 + 20 0.3020 + 21 0.3480 + 22 0.4084 + 23 0.7364 + 24 0.8286 + 25 0.8381 + 26 0.9223 + 27 0.9340 + 28 0.9355 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.489377D-01 - MO Center= 1.3D-01, -7.9D-01, 5.0D-02, r^2= 3.0D+00 + Vector 8 Occ=2.000000D+00 E=-1.323484D+00 + MO Center= -1.2D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.448764 6 Cl s 30 0.446332 6 Cl s - 26 -0.373094 6 Cl s 6 0.331912 1 C s + 15 0.813803 2 F s 10 -0.251532 2 F s + 11 0.233770 2 F s - Vector 10 Occ=2.000000D+00 E=-9.274086D-01 - MO Center= 9.1D-03, 1.4D-01, 3.0D-02, r^2= 3.4D+00 + Vector 9 Occ=2.000000D+00 E=-9.951338D-01 + MO Center= 9.5D-02, -4.1D-01, 5.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.475304 1 C s 34 -0.344084 6 Cl s - 30 -0.328494 6 Cl s 26 0.277822 6 Cl s - 15 -0.215894 2 F s 2 0.173510 1 C s - 1 -0.163960 1 C s + 30 0.408019 6 Cl s 6 0.400921 1 C s + 34 0.379462 6 Cl s 26 -0.334215 6 Cl s + 2 0.157772 1 C s - Vector 11 Occ=2.000000D+00 E=-6.540206D-01 - MO Center= -1.8D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 + Vector 10 Occ=2.000000D+00 E=-9.390101D-01 + MO Center= 7.2D-02, -2.7D-01, 4.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.305839 2 F pz 14 0.283366 2 F pz - 5 0.246929 1 C pz 9 0.216597 1 C pz - 16 0.200366 2 F px 12 0.184901 2 F px - 19 0.157877 3 H s + 6 0.449583 1 C s 34 -0.413270 6 Cl s + 30 -0.382894 6 Cl s 26 0.325224 6 Cl s + 2 0.179361 1 C s 1 -0.158807 1 C s - Vector 12 Occ=2.000000D+00 E=-6.398687D-01 - MO Center= -2.4D-01, 1.9D+00, -1.0D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.606170D-01 + MO Center= -1.3D-01, 9.9D-01, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.349032 2 F px 12 0.322459 2 F px - 7 0.232683 1 C px 3 0.229291 1 C px - 18 -0.207180 2 F pz 14 -0.191376 2 F pz + 5 0.349893 1 C pz 19 0.255171 3 H s + 9 0.249441 1 C pz 3 0.193793 1 C px - Vector 13 Occ=2.000000D+00 E=-5.983570D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.213639D-01 + MO Center= -2.8D-01, 7.6D-01, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.463812 2 F py 13 0.389831 2 F py - 4 -0.254221 1 C py 18 0.188079 2 F pz - 14 0.163547 2 F pz 8 -0.158487 1 C py + 3 0.350306 1 C px 7 0.257423 1 C px + 21 0.233421 4 H s 23 -0.229189 5 H s + 5 -0.209598 1 C pz 22 0.163539 4 H s + 24 -0.161317 5 H s 9 -0.154836 1 C pz - Vector 14 Occ=2.000000D+00 E=-5.094583D-01 - MO Center= -1.9D-01, 1.8D+00, 2.1D-01, r^2= 1.5D+00 + Vector 13 Occ=2.000000D+00 E=-4.276107D-01 + MO Center= 6.3D-02, 1.4D+00, 4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.342513 2 F px 18 0.308240 2 F pz - 12 0.289711 2 F px 14 0.261589 2 F pz - 3 -0.215184 1 C px 19 -0.215641 3 H s - 5 -0.199868 1 C pz 20 -0.189390 3 H s - 24 0.156236 5 H s + 16 0.352523 2 F px 12 0.290526 2 F px + 18 0.285736 2 F pz 32 0.273422 6 Cl py + 36 0.247356 6 Cl py 14 0.235892 2 F pz + 8 -0.203882 1 C py 17 0.168793 2 F py - Vector 15 Occ=2.000000D+00 E=-5.090345D-01 - MO Center= -1.9D-01, 1.7D+00, -1.0D-01, r^2= 1.7D+00 + Vector 14 Occ=2.000000D+00 E=-4.271749D-01 + MO Center= -9.4D-03, 2.6D+00, 5.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.323353 2 F pz 16 0.301584 2 F px - 14 -0.273381 2 F pz 12 0.254550 2 F px - 22 -0.229830 4 H s 5 0.212477 1 C pz - 21 -0.210901 4 H s 3 -0.200987 1 C px - 24 0.171950 5 H s 23 0.159217 5 H s + 16 0.457132 2 F px 18 -0.414131 2 F pz + 12 0.375772 2 F px 14 -0.340916 2 F pz - Vector 16 Occ=2.000000D+00 E=-3.630222D-01 - MO Center= 2.8D-01, -1.8D+00, 8.0D-02, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.201819D-01 + MO Center= 3.1D-02, 2.0D+00, 5.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580296 6 Cl pz 33 0.549516 6 Cl pz - 29 -0.263012 6 Cl pz + 17 0.402932 2 F py 13 0.334406 2 F py + 18 -0.299671 2 F pz 14 -0.247760 2 F pz + 16 -0.234922 2 F px 32 0.207431 6 Cl py + 36 0.208402 6 Cl py 12 -0.194400 2 F px + 20 -0.165765 3 H s 6 0.157481 1 C s - Vector 17 Occ=2.000000D+00 E=-3.628325D-01 - MO Center= 2.8D-01, -1.8D+00, 8.0D-02, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.854881D-01 + MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.578700 6 Cl px 31 0.548375 6 Cl px - 27 -0.262425 6 Cl px + 37 0.539748 6 Cl pz 33 0.528018 6 Cl pz + 29 -0.250922 6 Cl pz 35 0.181275 6 Cl px + 31 0.176889 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.596281D-01 - MO Center= 2.7D-01, -1.8D+00, 8.1D-02, r^2= 1.5D+00 + Vector 17 Occ=2.000000D+00 E=-3.851253D-01 + MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575322 6 Cl py 32 0.551906 6 Cl py - 28 -0.263379 6 Cl py + 35 0.536732 6 Cl px 31 0.525867 6 Cl px + 27 -0.249781 6 Cl px 37 -0.186865 6 Cl pz + 33 -0.183134 6 Cl pz - Vector 19 Occ=0.000000D+00 E= 2.992331D-01 - MO Center= -6.8D-02, 1.1D+00, 1.0D-01, r^2= 2.5D+00 + Vector 18 Occ=2.000000D+00 E=-3.576008D-01 + MO Center= 1.8D-01, 4.4D-01, 4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.462822 1 C s 20 -1.138523 3 H s - 8 -0.953690 1 C py 24 -0.722394 5 H s - 22 -0.714206 4 H s 15 0.379746 2 F s - 17 -0.279421 2 F py 4 -0.277973 1 C py - 7 0.246343 1 C px 9 0.190141 1 C pz + 36 0.446359 6 Cl py 32 0.403796 6 Cl py + 17 -0.392348 2 F py 13 -0.314577 2 F py + 28 -0.193497 6 Cl py 18 -0.173007 2 F pz - Vector 20 Occ=0.000000D+00 E= 3.261300D-01 - MO Center= -3.0D-01, 9.5D-01, -4.1D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.204061D-01 + MO Center= -1.6D-01, 9.4D-01, -9.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.664796 1 C s 22 -1.104253 4 H s - 24 -1.037952 5 H s 9 -0.540334 1 C pz - 15 -0.361733 2 F s 17 0.357030 2 F py - 7 -0.306824 1 C px 30 0.200301 6 Cl s - 13 0.195836 2 F py 8 0.169855 1 C py + 8 0.673962 1 C py 4 0.428513 1 C py + 36 0.258557 6 Cl py 17 0.231620 2 F py + 32 0.175830 6 Cl py 7 -0.166931 1 C px + 13 0.157859 2 F py 18 0.154229 2 F pz - Vector 21 Occ=0.000000D+00 E= 3.637227D-01 - MO Center= -3.7D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 + Vector 20 Occ=0.000000D+00 E= 3.020120D-01 + MO Center= -4.0D-01, 6.1D-01, -6.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.508293 5 H s 22 1.446981 4 H s - 7 -1.194347 1 C px 9 0.665392 1 C pz - 3 -0.279246 1 C px 8 -0.167459 1 C py - 5 0.156461 1 C pz + 6 2.136708 1 C s 22 -1.344975 4 H s + 24 -1.338677 5 H s 9 -0.442517 1 C pz + 20 -0.411261 3 H s 8 -0.315250 1 C py + 7 -0.208137 1 C px 1 -0.151902 1 C s - Vector 22 Occ=0.000000D+00 E= 3.803657D-01 - MO Center= 2.6D-01, 1.0D+00, 6.2D-01, r^2= 2.3D+00 + Vector 21 Occ=0.000000D+00 E= 3.479511D-01 + MO Center= -4.3D-01, 6.2D-01, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.875014 3 H s 9 -1.158063 1 C pz - 6 -0.726322 1 C s 22 -0.598466 4 H s - 7 -0.593760 1 C px 24 -0.561754 5 H s - 8 -0.475438 1 C py 15 0.348543 2 F s - 17 -0.291777 2 F py 5 -0.235461 1 C pz + 22 1.538611 4 H s 24 -1.538744 5 H s + 7 -1.223414 1 C px 9 0.721290 1 C pz + 3 -0.264255 1 C px 8 -0.164945 1 C py + 5 0.155550 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.397239D-01 - MO Center= 2.6D-01, -1.7D+00, 6.9D-02, r^2= 2.8D+00 + Vector 22 Occ=0.000000D+00 E= 4.084213D-01 + MO Center= 2.9D-01, 1.1D+00, 7.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.742455 6 Cl s 34 -1.602355 6 Cl s - 26 -0.417126 6 Cl s 6 -0.384489 1 C s - 4 -0.274443 1 C py 8 0.188084 1 C py - 20 0.173746 3 H s 32 -0.156277 6 Cl py + 20 2.567589 3 H s 9 -1.368297 1 C pz + 6 -1.118866 1 C s 7 -0.749064 1 C px + 24 -0.549157 5 H s 22 -0.512150 4 H s + 8 -0.478370 1 C py 5 -0.193051 1 C pz + 15 -0.171955 2 F s - Vector 24 Occ=0.000000D+00 E= 8.676196D-01 - MO Center= 1.9D-01, -1.4D+00, 7.2D-02, r^2= 3.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.363678D-01 + MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.150853 6 Cl pz 37 -1.063130 6 Cl pz - 9 -0.597484 1 C pz 29 -0.334535 6 Cl pz - 21 -0.250444 4 H s 19 0.199700 3 H s - 5 0.194929 1 C pz 20 0.172112 3 H s - 22 -0.165311 4 H s + 30 1.746200 6 Cl s 34 -1.611830 6 Cl s + 26 -0.415485 6 Cl s 32 -0.305850 6 Cl py + 6 -0.292729 1 C s 36 0.282066 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.696643D-01 - MO Center= 2.4D-01, -1.5D+00, 5.4D-02, r^2= 2.9D+00 + Vector 24 Occ=0.000000D+00 E= 8.285683D-01 + MO Center= 1.2D-01, -7.9D-01, 4.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.146070 6 Cl px 35 -1.060885 6 Cl px - 7 -0.541558 1 C px 27 -0.332958 6 Cl px - 23 -0.248002 5 H s 32 0.199410 6 Cl py - 36 -0.183618 6 Cl py 3 0.174659 1 C px - 24 -0.172543 5 H s 19 0.154200 3 H s + 33 -0.902732 6 Cl pz 9 0.859043 1 C pz + 37 0.799140 6 Cl pz 7 0.363536 1 C px + 19 -0.354369 3 H s 5 -0.339917 1 C pz + 31 -0.339509 6 Cl px 20 -0.325681 3 H s + 32 -0.312296 6 Cl py 35 0.300341 6 Cl px - Vector 26 Occ=0.000000D+00 E= 8.755200D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.380783D-01 + MO Center= 2.5D-01, -8.8D-01, 1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.029372 6 Cl py 36 -0.916719 6 Cl py - 4 -0.498023 1 C py 8 0.411946 1 C py - 6 -0.325338 1 C s 28 -0.301434 6 Cl py - 31 -0.200616 6 Cl px 35 0.180766 6 Cl px - 20 0.151647 3 H s 23 0.151329 5 H s + 31 0.959281 6 Cl px 35 -0.861493 6 Cl px + 7 -0.686930 1 C px 33 -0.423285 6 Cl pz + 37 0.381224 6 Cl pz 3 0.298131 1 C px + 23 -0.296225 5 H s 27 -0.280178 6 Cl px + 9 0.267403 1 C pz 21 0.268597 4 H s - Vector 27 Occ=0.000000D+00 E= 9.472276D-01 - MO Center= -1.7D-01, 8.0D-01, -1.6D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 9.223352D-01 + MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.188632 1 C pz 7 0.747305 1 C px - 5 -0.615960 1 C pz 19 -0.502794 3 H s - 3 -0.400763 1 C px 33 0.394295 6 Cl pz - 37 -0.392220 6 Cl pz 23 0.282696 5 H s - 21 0.242316 4 H s 31 0.231787 6 Cl px + 36 -1.061191 6 Cl py 32 1.044766 6 Cl py + 34 -0.414957 6 Cl s 30 0.392629 6 Cl s + 35 0.374939 6 Cl px 31 -0.368006 6 Cl px + 37 0.358838 6 Cl pz 33 -0.352653 6 Cl pz + 8 -0.316780 1 C py 28 -0.297414 6 Cl py - Vector 28 Occ=0.000000D+00 E= 9.581924D-01 - MO Center= -6.9D-02, 9.0D-01, 7.9D-02, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.340480D-01 + MO Center= 3.1D-02, 1.3D-01, -1.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.118070 1 C px 9 -0.722229 1 C pz - 3 -0.617624 1 C px 21 -0.476629 4 H s - 23 0.452089 5 H s 5 0.396821 1 C pz - 35 -0.350570 6 Cl px 31 0.348041 6 Cl px - 33 -0.233011 6 Cl pz 37 0.234152 6 Cl pz + 7 1.179285 1 C px 3 -0.614721 1 C px + 9 0.602005 1 C pz 35 -0.565805 6 Cl px + 31 0.532093 6 Cl px 23 0.462167 5 H s + 36 -0.419417 6 Cl py 32 0.373861 6 Cl py + 19 -0.278892 3 H s 5 -0.273746 1 C pz + + Vector 28 Occ=0.000000D+00 E= 9.355453D-01 + MO Center= -1.3D-01, 1.8D-01, 3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.202408 1 C pz 37 -0.632950 6 Cl pz + 5 -0.609755 1 C pz 33 0.595570 6 Cl pz + 7 -0.517200 1 C px 21 0.482965 4 H s + 35 0.325390 6 Cl px 31 -0.296732 6 Cl px + 3 0.280133 1 C px 19 -0.206679 3 H s center of mass -------------- - x = 0.07235850 y = 0.05214776 z = 0.13842977 + x = 0.24624154 y = 0.31271225 z = 0.49038572 moments of inertia (a.u.) ------------------ - 970.632107117798 118.457148378264 0.278632384562 - 118.457148378264 27.055703493867 -5.691381301992 - 0.278632384562 -5.691381301992 984.383059033958 + 892.552528206116 82.598541693207 -3.825242162690 + 82.598541693207 42.978859909990 -49.588312565056 + -3.825242162690 -49.588312565056 886.150553133469 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.39 1.53 1.04 1.28 + 1 C 6 6.35 1.99 0.44 1.45 1.11 1.36 + 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 + 3 H 1 0.67 0.51 0.16 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.794324 0.000000 7.618573 + 1 0 1 0 -0.216843 0.000000 11.802868 + 1 0 0 1 -1.492286 0.000000 15.495629 + + 2 2 0 0 -19.784485 0.000000 13.889747 + 2 1 1 0 1.720437 0.000000 -37.803649 + 2 1 0 1 -0.253714 0.000000 5.972063 + 2 0 2 0 -46.253471 0.000000 422.812486 + 2 0 1 1 -3.184943 0.000000 27.393227 + 2 0 0 2 -20.570361 0.000000 22.737274 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.364221 1.627007 -0.336675 0.027855 0.021381 0.054744 + 2 F -0.022586 5.291334 1.166362 0.011819 0.014208 0.023561 + 3 H 0.469175 2.140227 1.208806 -0.046026 -0.007397 -0.081633 + 4 H 0.648642 1.378035 -2.055930 -0.002600 -0.016880 0.004730 + 5 H -2.264886 0.977342 -0.369390 0.009397 -0.015418 -0.002217 + 6 Cl 0.656132 -2.945693 0.484408 -0.000444 0.004107 0.000816 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.63166513737633 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.37847928 1.42560522 -0.40661112 2.000 + 2 0.13138766 5.38535157 1.45587805 1.720 + 3 0.36916508 2.25193229 1.06988193 1.300 + 4 0.61441116 1.28090744 -2.14566666 1.300 + 5 -2.30870151 0.88379956 -0.46288954 1.300 + 6 0.69447341 -2.75934465 0.58698830 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.971 angstrom**2 + molecular volume = 66.906 angstrom**3 + G(cav/disp) = 1.400 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 82.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 82.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6260997919 3.64D-02 1.15D-02 82.5 + 2 -595.6262356565 2.07D-03 1.30D-03 82.6 + 3 -595.6262373108 3.99D-04 2.56D-04 82.8 + 4 -595.6262373682 7.95D-05 5.34D-05 83.1 + 5 -595.6262373709 1.58D-05 1.08D-05 83.3 + 6 -595.6262373727 3.15D-06 2.16D-06 83.5 + 7 -595.6262373674 6.29D-07 4.36D-07 83.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6262373674 + (electrostatic) solvation energy = 595.6262373674 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.626237367393 + One-electron energy = -1001.202087698073 + Two-electron energy = 318.576446733483 + Nuclear repulsion energy = 80.512352757670 + COSMO energy = 6.487050839527 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0282 + 2 -25.8504 + 3 -11.2471 + 4 -10.4176 + 5 -7.8809 + 6 -7.8794 + 7 -7.8794 + 8 -1.2736 + 9 -1.0193 + 10 -0.9392 + 11 -0.6542 + 12 -0.6238 + 13 -0.4264 + 14 -0.4040 + 15 -0.4029 + 16 -0.3790 + 17 -0.3742 + 18 -0.3453 + 19 0.1093 + 20 0.3008 + 21 0.3458 + 22 0.4460 + 23 0.7329 + 24 0.8150 + 25 0.8254 + 26 0.9095 + 27 0.9340 + 28 0.9386 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.273582D+00 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.820296 2 F s 10 -0.251927 2 F s + 11 0.230336 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.019257D+00 + MO Center= 1.6D-01, -6.5D-01, 1.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.455132 6 Cl s 34 0.409467 6 Cl s + 26 -0.369642 6 Cl s 6 0.362236 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.391834D-01 + MO Center= 1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508301 1 C s 34 -0.371349 6 Cl s + 30 -0.338161 6 Cl s 26 0.286431 6 Cl s + 2 0.194566 1 C s 1 -0.175148 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.541583D-01 + MO Center= -1.4D-01, 9.0D-01, -5.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.343469 1 C pz 9 0.257850 1 C pz + 19 0.255181 3 H s 3 0.187123 1 C px + 4 0.157321 1 C py + + Vector 12 Occ=2.000000D+00 E=-6.237658D-01 + MO Center= -2.9D-01, 6.6D-01, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.348861 1 C px 7 0.256190 1 C px + 21 0.234223 4 H s 23 -0.228183 5 H s + 5 -0.210511 1 C pz 22 0.163333 4 H s + 24 -0.161007 5 H s 9 -0.156164 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.264385D-01 + MO Center= 2.4D-01, -5.7D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.463219 6 Cl py 36 0.437666 6 Cl py + 28 -0.220472 6 Cl py 8 -0.176370 1 C py + 17 0.166995 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.040131D-01 + MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.504585 6 Cl pz 37 0.497348 6 Cl pz + 31 0.241313 6 Cl px 29 -0.237988 6 Cl pz + 35 0.237866 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.028538D-01 + MO Center= 3.6D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.507230 6 Cl px 35 0.499652 6 Cl px + 33 -0.254894 6 Cl pz 37 -0.251207 6 Cl pz + 27 -0.239051 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.789965D-01 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.554010 2 F px 12 0.444479 2 F px + 18 -0.307688 2 F pz 14 -0.247063 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.742371D-01 + MO Center= 7.5D-02, 2.7D+00, 7.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.482649 2 F pz 14 0.385817 2 F pz + 16 0.301308 2 F px 20 0.251253 3 H s + 17 -0.244806 2 F py 12 0.242245 2 F px + 13 -0.206026 2 F py 6 -0.198415 1 C s + + Vector 18 Occ=2.000000D+00 E=-3.453026D-01 + MO Center= 1.1D-01, 2.0D+00, 6.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.515749 2 F py 13 0.414838 2 F py + 36 -0.264832 6 Cl py 18 0.233072 2 F pz + 32 -0.228059 6 Cl py 6 0.197583 1 C s + 14 0.184080 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.093096D-01 + MO Center= -1.2D-01, 5.3D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.724406 1 C py 4 0.409275 1 C py + 36 0.379981 6 Cl py 32 0.225844 6 Cl py + 7 -0.184392 1 C px 9 -0.153057 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.008273D-01 + MO Center= -4.4D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.092967 1 C s 24 -1.371928 5 H s + 22 -1.362519 4 H s 9 -0.538873 1 C pz + 7 -0.283563 1 C px 20 -0.277021 3 H s + 8 -0.222759 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.457551D-01 + MO Center= -4.4D-01, 5.7D-01, -6.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.552458 4 H s 24 -1.543457 5 H s + 7 -1.242698 1 C px 9 0.725271 1 C pz + 3 -0.259121 1 C px 8 -0.165736 1 C py + 5 0.151352 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.459719D-01 + MO Center= 2.5D-01, 1.2D+00, 6.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.641517 3 H s 9 -1.325137 1 C pz + 6 -1.257573 1 C s 7 -0.687050 1 C px + 8 -0.683083 1 C py 24 -0.474713 5 H s + 22 -0.447606 4 H s 15 -0.291402 2 F s + 17 0.258664 2 F py 5 -0.183555 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.329455D-01 + MO Center= 4.5D-01, -1.7D+00, 3.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.730236 6 Cl s 34 -1.621762 6 Cl s + 26 -0.406124 6 Cl s 32 -0.367651 6 Cl py + 36 0.313959 6 Cl py 6 -0.258795 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.149821D-01 + MO Center= 1.8D-01, -8.4D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.897855 6 Cl pz 37 -0.785231 6 Cl pz + 9 -0.704636 1 C pz 32 0.395425 6 Cl py + 36 -0.366493 6 Cl py 31 0.351600 6 Cl px + 19 0.341360 3 H s 8 -0.336106 1 C py + 5 0.304947 1 C pz 35 -0.304227 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.253935D-01 + MO Center= 2.7D-01, -9.2D-01, 2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.969572 6 Cl px 35 -0.868076 6 Cl px + 7 -0.595799 1 C px 33 -0.452234 6 Cl pz + 37 0.407359 6 Cl pz 27 -0.282699 6 Cl px + 3 0.275389 1 C px 23 -0.272525 5 H s + 9 0.260418 1 C pz 21 0.255217 4 H s + + Vector 26 Occ=0.000000D+00 E= 9.094970D-01 + MO Center= 1.6D-01, -7.7D-01, 9.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.156503 6 Cl py 32 -0.989388 6 Cl py + 34 0.721794 6 Cl s 8 0.613844 1 C py + 30 -0.595847 6 Cl s 35 -0.376142 6 Cl px + 37 -0.377401 6 Cl pz 33 0.338079 6 Cl pz + 31 0.332935 6 Cl px 28 0.276517 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.340074D-01 + MO Center= 1.3D-02, 2.9D-01, 1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.217702 1 C px 3 -0.629402 1 C px + 35 -0.629497 6 Cl px 9 -0.544234 1 C pz + 31 0.545389 6 Cl px 23 0.446876 5 H s + 21 -0.392810 4 H s 37 0.298157 6 Cl pz + 5 0.287228 1 C pz 33 -0.259644 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.386336D-01 + MO Center= -1.1D-01, 4.5D-02, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.291271 1 C pz 37 -0.658810 6 Cl pz + 5 -0.639291 1 C pz 33 0.581556 6 Cl pz + 7 0.563514 1 C px 19 -0.405442 3 H s + 8 0.356866 1 C py 3 -0.292692 1 C px + 20 -0.280324 3 H s 36 -0.277900 6 Cl py + + + center of mass + -------------- + x = 0.30299502 y = 0.39687097 z = 0.60523515 + + moments of inertia (a.u.) + ------------------ + 873.356242830823 68.764102884862 -7.230507968953 + 68.764102884862 53.506852255627 -68.034543195453 + -7.230507968953 -68.034543195453 856.785428653200 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.44 1.46 1.15 1.37 + 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 + 3 H 1 0.66 0.49 0.16 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.72 2.00 1.96 5.91 1.07 2.94 0.96 2.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.883203 0.000000 9.392536 + 1 0 1 0 -1.497580 0.000000 14.529576 + 1 0 0 1 -1.934602 0.000000 19.103363 + + 2 2 0 0 -19.609022 0.000000 15.057717 + 2 1 1 0 0.706170 0.000000 -29.868299 + 2 1 0 1 -0.472651 0.000000 9.720250 + 2 0 2 0 -48.133109 0.000000 410.142939 + 2 0 1 1 -5.445826 0.000000 38.802583 + 2 0 0 2 -21.280901 0.000000 31.888463 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.378479 1.425605 -0.406611 0.021524 0.069837 0.054836 + 2 F 0.131388 5.385352 1.455878 0.003454 0.002922 0.006317 + 3 H 0.369165 2.251932 1.069882 -0.034445 -0.042082 -0.070314 + 4 H 0.614411 1.280907 -2.145667 -0.001799 -0.011855 0.006512 + 5 H -2.308702 0.883800 -0.462890 0.009599 -0.010965 0.000378 + 6 Cl 0.694473 -2.759345 0.586988 0.001667 -0.007857 0.002271 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.62623736739295 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.41265348 1.27251845 -0.49709707 2.000 + 2 0.29301252 5.46901948 1.75437001 1.720 + 3 0.26411974 2.34083191 0.91845416 1.300 + 4 0.58126474 1.17410100 -2.23795012 1.300 + 5 -2.35328353 0.78290718 -0.56285854 1.300 + 6 0.74979652 -2.57112658 0.72266252 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.635 angstrom**2 + molecular volume = 64.795 angstrom**3 + G(cav/disp) = 1.383 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 83.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 83.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6346841380 4.22D-02 1.58D-02 83.8 + 2 -595.6348430114 1.73D-03 8.65D-04 83.9 + 3 -595.6348436627 2.74D-04 1.47D-04 84.1 + 4 -595.6348436808 4.89D-05 3.19D-05 84.4 + 5 -595.6348436860 9.35D-06 6.94D-06 84.5 + 6 -595.6348436887 1.92D-06 1.54D-06 84.7 + 7 -595.6348436900 4.04D-07 3.29D-07 84.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6348436900 + (electrostatic) solvation energy = 595.6348436900 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.634843689970 + One-electron energy = -1001.754922454781 + Two-electron energy = 318.828440415998 + Nuclear repulsion energy = 80.827573850069 + COSMO energy = 6.464064498745 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0484 + 2 -25.8221 + 3 -11.2362 + 4 -10.4384 + 5 -7.9018 + 6 -7.8998 + 7 -7.8997 + 8 -1.2499 + 9 -1.0394 + 10 -0.9333 + 11 -0.6376 + 12 -0.6193 + 13 -0.4398 + 14 -0.4177 + 15 -0.4168 + 16 -0.3574 + 17 -0.3551 + 18 -0.3362 + 19 0.1157 + 20 0.3044 + 21 0.3473 + 22 0.4774 + 23 0.7298 + 24 0.8097 + 25 0.8182 + 26 0.8896 + 27 0.9373 + 28 0.9428 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.249925D+00 + MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.823406 2 F s 10 -0.252405 2 F s + 11 0.229463 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.039389D+00 + MO Center= 2.1D-01, -7.4D-01, 1.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.483499 6 Cl s 34 0.423836 6 Cl s + 26 -0.390333 6 Cl s 6 0.335228 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.333233D-01 + MO Center= -5.6D-02, 1.2D-01, -8.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.550237 1 C s 34 -0.343039 6 Cl s + 30 -0.307725 6 Cl s 26 0.259210 6 Cl s + 2 0.196750 1 C s 1 -0.183538 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.376106D-01 + MO Center= -1.6D-01, 8.3D-01, -8.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.322577 1 C pz 9 0.257011 1 C pz + 19 0.251784 3 H s 4 0.190392 1 C py + 3 0.181784 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.193439D-01 + MO Center= -2.9D-01, 5.7D-01, -4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.340533 1 C px 7 0.251432 1 C px + 21 0.235435 4 H s 23 -0.221865 5 H s + 5 -0.215312 1 C pz 9 -0.167559 1 C pz + 22 0.161113 4 H s 24 -0.161346 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.397852D-01 + MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.476482 6 Cl py 36 0.435694 6 Cl py + 28 -0.226343 6 Cl py 8 -0.175838 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.176853D-01 + MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.497205 6 Cl pz 37 0.476140 6 Cl pz + 31 0.245445 6 Cl px 35 0.235191 6 Cl px + 29 -0.233043 6 Cl pz 32 0.161236 6 Cl py + 36 0.152734 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.167959D-01 + MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.509647 6 Cl px 35 0.487793 6 Cl px + 33 -0.269158 6 Cl pz 37 -0.258649 6 Cl pz + 27 -0.238698 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.574142D-01 + MO Center= 1.5D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.569823 2 F px 12 0.452740 2 F px + 18 -0.289854 2 F pz 14 -0.230616 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.551321D-01 + MO Center= 1.6D-01, 2.8D+00, 9.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.526559 2 F pz 14 0.415680 2 F pz + 16 0.293172 2 F px 12 0.232412 2 F px + 17 -0.205269 2 F py 13 -0.171064 2 F py + 20 0.168448 3 H s + + Vector 18 Occ=2.000000D+00 E=-3.362245D-01 + MO Center= 1.5D-01, 2.5D+00, 8.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.550198 2 F py 13 0.447097 2 F py + 6 0.284134 1 C s 20 -0.261731 3 H s + 18 0.210706 2 F pz 9 0.179682 1 C pz + 14 0.169672 2 F pz 36 -0.153125 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 1.156946D-01 + MO Center= -8.7D-02, 2.7D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.755079 1 C py 36 0.472955 6 Cl py + 4 0.373430 1 C py 6 -0.265827 1 C s + 32 0.251741 6 Cl py 34 0.222581 6 Cl s + 7 -0.213425 1 C px 9 -0.209999 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.044264D-01 + MO Center= -4.9D-01, 5.0D-01, -7.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.072475 1 C s 24 -1.398592 5 H s + 22 -1.354438 4 H s 9 -0.580247 1 C pz + 7 -0.324617 1 C px 20 -0.221913 3 H s + 8 -0.176937 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.472872D-01 + MO Center= -4.4D-01, 5.2D-01, -7.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.576356 4 H s 24 -1.541215 5 H s + 7 -1.263723 1 C px 9 0.736628 1 C pz + 3 -0.252993 1 C px 8 -0.162315 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.773775D-01 + MO Center= 1.8D-01, 1.2D+00, 5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.557287 3 H s 6 -1.235358 1 C s + 9 -1.227762 1 C pz 8 -0.830702 1 C py + 7 -0.603912 1 C px 24 -0.422121 5 H s + 22 -0.396322 4 H s 15 -0.329855 2 F s + 17 0.312820 2 F py 5 -0.183065 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.297536D-01 + MO Center= 5.0D-01, -1.7D+00, 4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.714365 6 Cl s 34 -1.634371 6 Cl s + 32 -0.405688 6 Cl py 26 -0.397209 6 Cl s + 36 0.323036 6 Cl py 6 -0.241549 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.096732D-01 + MO Center= 2.3D-01, -8.8D-01, 2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.927397 6 Cl pz 37 -0.811867 6 Cl pz + 9 -0.558459 1 C pz 32 0.464291 6 Cl py + 36 -0.440964 6 Cl py 8 -0.343161 1 C py + 19 0.313310 3 H s 31 0.296031 6 Cl px + 29 -0.270693 6 Cl pz 5 0.268684 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.182008D-01 + MO Center= 3.1D-01, -9.7D-01, 2.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.011737 6 Cl px 35 -0.909956 6 Cl px + 7 -0.490729 1 C px 33 -0.425881 6 Cl pz + 37 0.389459 6 Cl pz 27 -0.294055 6 Cl px + 23 -0.248591 5 H s 3 0.236342 1 C px + 21 0.220246 4 H s 32 0.211987 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.895712D-01 + MO Center= 1.2D-01, -5.8D-01, 9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.154822 6 Cl py 34 0.912505 6 Cl s + 32 -0.883635 6 Cl py 8 0.796896 1 C py + 30 -0.687561 6 Cl s 37 -0.495082 6 Cl pz + 35 -0.435756 6 Cl px 33 0.403526 6 Cl pz + 31 0.353383 6 Cl px 4 -0.349405 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.372593D-01 + MO Center= -1.0D-01, 3.1D-01, 2.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.040162 1 C px 9 -0.950797 1 C pz + 3 -0.524271 1 C px 35 -0.506962 6 Cl px + 5 0.489776 1 C pz 21 -0.480115 4 H s + 37 0.460878 6 Cl pz 31 0.400359 6 Cl px + 23 0.373529 5 H s 33 -0.375060 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.428439D-01 + MO Center= -5.1D-02, 1.2D-01, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.041141 1 C pz 7 0.914990 1 C px + 8 0.550061 1 C py 5 -0.527354 1 C pz + 37 -0.495737 6 Cl pz 3 -0.471195 1 C px + 19 -0.407612 3 H s 33 0.404321 6 Cl pz + 35 -0.405188 6 Cl px 23 0.354491 5 H s + + + center of mass + -------------- + x = 0.36692977 y = 0.48694911 z = 0.73544164 + + moments of inertia (a.u.) + ------------------ + 858.618476512627 56.143165067947 -12.826452797801 + 56.143165067947 68.639917388247 -84.086121525251 + -12.826452797801 -84.086121525251 830.052946970207 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.50 1.99 0.42 1.48 1.19 1.42 + 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 + 3 H 1 0.66 0.47 0.19 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.59 2.00 1.96 5.91 1.08 2.95 0.94 2.76 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.968508 0.000000 11.399834 + 1 0 1 0 -2.389102 0.000000 17.444974 + 1 0 0 1 -2.306013 0.000000 23.209656 + + 2 2 0 0 -19.609789 0.000000 17.297288 + 2 1 1 0 -0.307486 0.000000 -22.042884 + 2 1 0 1 -0.817422 0.000000 15.334998 + 2 0 2 0 -48.789702 0.000000 398.760099 + 2 0 1 1 -7.409273 0.000000 50.051498 + 2 0 0 2 -22.208979 0.000000 44.229848 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.412653 1.272518 -0.497097 0.124776 0.053568 0.010850 + 2 F 0.293013 5.469019 1.754370 -0.000460 0.003867 0.000704 + 3 H 0.264120 2.340832 0.918454 -0.019972 -0.050273 -0.046920 + 4 H 0.581265 1.174101 -2.237950 -0.036904 -0.000008 0.017158 + 5 H -2.353284 0.782907 -0.562859 0.010697 -0.006510 0.002638 + 6 Cl 0.749797 -2.571127 0.722663 -0.078138 -0.000643 0.015570 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.63484368997024 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.42219854 1.11297765 -0.55639319 2.000 + 2 0.46031240 5.55551199 2.06080206 1.720 + 3 0.15958779 2.41291864 0.76293039 1.300 + 4 0.52842144 1.08101889 -2.33139067 1.300 + 5 -2.39149005 0.68028243 -0.66568642 1.300 + 6 0.78762348 -2.37445817 0.82731878 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 103.804 angstrom**2 + molecular volume = 64.098 angstrom**3 + G(cav/disp) = 1.379 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 85.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 85.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6453635537 3.21D-02 1.13D-02 85.0 + 2 -595.6454645520 1.99D-03 1.69D-03 85.2 + 3 -595.6454658291 4.42D-04 3.87D-04 85.3 + 4 -595.6454658899 9.85D-05 8.66D-05 85.5 + 5 -595.6454658948 2.19D-05 1.93D-05 85.8 + 6 -595.6454658922 4.88D-06 4.30D-06 85.9 + 7 -595.6454658935 1.09D-06 9.64D-07 86.1 + 8 -595.6454658926 2.48D-07 2.16D-07 86.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6454658926 + (electrostatic) solvation energy = 595.6454658926 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.645465892628 + One-electron energy = -1002.906020250333 + Two-electron energy = 319.323850818510 + Nuclear repulsion energy = 81.477421066690 + COSMO energy = 6.459282472506 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0660 + 2 -25.8125 + 3 -11.2271 + 4 -10.4570 + 5 -7.9206 + 6 -7.9179 + 7 -7.9179 + 8 -1.2394 + 9 -1.0629 + 10 -0.9252 + 11 -0.6233 + 12 -0.6110 + 13 -0.4625 + 14 -0.4292 + 15 -0.4273 + 16 -0.3491 + 17 -0.3484 + 18 -0.3318 + 19 0.1363 + 20 0.3052 + 21 0.3446 + 22 0.4854 + 23 0.7288 + 24 0.8067 + 25 0.8124 + 26 0.8735 + 27 0.9418 + 28 0.9500 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.239439D+00 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.825714 2 F s 10 -0.252876 2 F s + 11 0.229630 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.062946D+00 + MO Center= 2.3D-01, -7.4D-01, 2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.497259 6 Cl s 34 0.418270 6 Cl s + 26 -0.398299 6 Cl s 6 0.326679 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.251688D-01 + MO Center= -7.9D-02, 1.5D-01, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572520 1 C s 34 -0.335564 6 Cl s + 30 -0.296791 6 Cl s 26 0.247721 6 Cl s + 2 0.190589 1 C s 1 -0.185291 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.232950D-01 + MO Center= -1.5D-01, 7.4D-01, -1.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.310713 1 C pz 9 0.256618 1 C pz + 19 0.247438 3 H s 4 0.212263 1 C py + 8 0.174775 1 C py 3 0.153686 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.109711D-01 + MO Center= -3.1D-01, 4.7D-01, -4.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.337545 1 C px 7 0.263419 1 C px + 21 0.224810 4 H s 23 -0.221129 5 H s + 5 -0.198408 1 C pz 22 0.162060 4 H s + 24 -0.162052 5 H s 9 -0.155985 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.625395D-01 + MO Center= 2.6D-01, -7.7D-01, 2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.457971 6 Cl py 36 0.388950 6 Cl py + 28 -0.216765 6 Cl py 8 -0.190825 1 C py + 4 -0.169760 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.291514D-01 + MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.472379 6 Cl pz 37 0.439668 6 Cl pz + 31 0.256531 6 Cl px 35 0.239207 6 Cl px + 32 0.224588 6 Cl py 29 -0.219999 6 Cl pz + 36 0.209485 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.273460D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.500301 6 Cl px 35 0.466853 6 Cl px + 33 -0.296718 6 Cl pz 37 -0.276135 6 Cl pz + 27 -0.232834 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.490749D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.587457 2 F px 12 0.465788 2 F px + 18 -0.260420 2 F pz 14 -0.206741 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.483570D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.536194 2 F pz 14 0.423835 2 F pz + 16 0.258647 2 F px 17 -0.244423 2 F py + 12 0.204689 2 F px 13 -0.197011 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.318312D-01 + MO Center= 2.2D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.543393 2 F py 13 0.443319 2 F py + 20 -0.329189 3 H s 6 0.311903 1 C s + 18 0.228293 2 F pz 14 0.186689 2 F pz + 9 0.181726 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.363352D-01 + MO Center= -3.2D-02, 3.9D-02, -7.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.771704 1 C py 36 0.576565 6 Cl py + 6 -0.504067 1 C s 4 0.335492 1 C py + 34 0.334394 6 Cl s 9 -0.273630 1 C pz + 32 0.268902 6 Cl py 7 -0.258254 1 C px + 37 -0.224675 6 Cl pz 35 -0.195578 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.051945D-01 + MO Center= -5.3D-01, 4.5D-01, -7.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.030169 1 C s 24 -1.416965 5 H s + 22 -1.338017 4 H s 9 -0.634014 1 C pz + 7 -0.392001 1 C px 20 -0.187111 3 H s + 30 0.159419 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.445736D-01 + MO Center= -4.4D-01, 4.7D-01, -8.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.577399 4 H s 24 -1.490587 5 H s + 7 -1.246429 1 C px 9 0.742559 1 C pz + 3 -0.246633 1 C px 8 -0.169151 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.854069D-01 + MO Center= 1.1D-01, 1.2D+00, 4.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.392197 3 H s 6 -1.157426 1 C s + 9 -1.089331 1 C pz 8 -0.916862 1 C py + 7 -0.501210 1 C px 24 -0.367111 5 H s + 22 -0.359541 4 H s 15 -0.298054 2 F s + 17 0.298201 2 F py 5 -0.181894 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.288436D-01 + MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.696180 6 Cl s 34 -1.658226 6 Cl s + 32 -0.435788 6 Cl py 26 -0.386605 6 Cl s + 36 0.313908 6 Cl py 6 -0.205433 1 C s + 8 -0.191030 1 C py 33 0.183800 6 Cl pz + 31 0.156612 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 8.067431D-01 + MO Center= 3.0D-01, -9.2D-01, 3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.901191 6 Cl pz 37 -0.791431 6 Cl pz + 32 0.573811 6 Cl py 36 -0.559554 6 Cl py + 9 -0.373098 1 C pz 31 0.336309 6 Cl px + 8 -0.329207 1 C py 35 -0.286864 6 Cl px + 19 0.284402 3 H s 29 -0.261843 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.123511D-01 + MO Center= 3.4D-01, -9.7D-01, 3.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.015890 6 Cl px 35 -0.922471 6 Cl px + 33 -0.487439 6 Cl pz 37 0.447063 6 Cl pz + 7 -0.368324 1 C px 27 -0.294110 6 Cl px + 23 -0.222234 5 H s 21 0.213860 4 H s + 3 0.205934 1 C px 9 0.182632 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.734698D-01 + MO Center= 1.5D-01, -5.8D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.185199 6 Cl py 34 1.137450 6 Cl s + 8 0.933603 1 C py 32 -0.811309 6 Cl py + 30 -0.788598 6 Cl s 37 -0.631362 6 Cl pz + 35 -0.522866 6 Cl px 33 0.470472 6 Cl pz + 31 0.383660 6 Cl px 4 -0.364527 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.418082D-01 + MO Center= -6.1D-02, 3.4D-01, -3.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.235921 1 C px 9 -0.716511 1 C pz + 3 -0.637135 1 C px 35 -0.568222 6 Cl px + 23 0.455883 5 H s 21 -0.453579 4 H s + 31 0.406720 6 Cl px 5 0.366112 1 C pz + 37 0.345488 6 Cl pz 33 -0.251307 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.499539D-01 + MO Center= -1.4D-01, 1.2D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.244713 1 C pz 8 0.651074 1 C py + 7 0.647239 1 C px 5 -0.621959 1 C pz + 37 -0.514865 6 Cl pz 19 -0.448737 3 H s + 36 -0.432978 6 Cl py 33 0.370177 6 Cl pz + 3 -0.332499 1 C px 32 0.314116 6 Cl py + + + center of mass + -------------- + x = 0.42765594 y = 0.58089522 z = 0.85741933 + + moments of inertia (a.u.) + ------------------ + 846.738997783107 40.267454736632 -18.815275192535 + 40.267454736632 85.436174054918 -105.880683536974 + -18.815275192535 -105.880683536974 803.924560250429 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.61 1.99 0.39 1.50 1.22 1.51 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.67 0.46 0.21 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.44 2.00 1.96 5.91 1.10 2.96 0.91 2.61 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.039891 0.000000 13.295739 + 1 0 1 0 -3.131782 0.000000 20.485905 + 1 0 0 1 -2.556474 0.000000 27.039132 + + 2 2 0 0 -19.668446 0.000000 19.546382 + 2 1 1 0 -1.397554 0.000000 -12.267572 + 2 1 0 1 -1.175363 0.000000 21.506212 + 2 0 2 0 -49.001258 0.000000 388.506176 + 2 0 1 1 -9.276904 0.000000 64.796157 + 2 0 0 2 -23.271645 0.000000 58.175928 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.422199 1.112978 -0.556393 0.007369 0.060302 0.020372 + 2 F 0.460312 5.555512 2.060802 -0.002968 0.005250 -0.001014 + 3 H 0.159588 2.412919 0.762930 -0.009956 -0.042804 -0.029366 + 4 H 0.528421 1.081019 -2.331391 -0.000984 -0.003906 0.005265 + 5 H -2.391490 0.680282 -0.665686 0.003957 -0.004823 0.001660 + 6 Cl 0.787623 -2.374458 0.827319 0.002582 -0.014018 0.003082 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.64546589262784 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.45763921 0.99912534 -0.63617208 2.000 + 2 0.62133042 5.64223013 2.36509177 1.720 + 3 0.06053607 2.47176605 0.61073035 1.300 + 4 0.49330471 0.95920421 -2.42339736 1.300 + 5 -2.43304674 0.57671453 -0.76824633 1.300 + 6 0.83777127 -2.18078883 0.94957461 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 105.282 angstrom**2 + molecular volume = 64.800 angstrom**3 + G(cav/disp) = 1.386 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 86.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 86.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6511290702 1.73D-02 6.92D-03 86.4 + 2 -595.6511569271 8.88D-04 7.59D-04 86.5 + 3 -595.6511571531 1.91D-04 1.68D-04 86.8 + 4 -595.6511571644 4.16D-05 3.68D-05 87.0 + 5 -595.6511571663 9.07D-06 8.04D-06 87.1 + 6 -595.6511571698 1.98D-06 1.76D-06 87.3 + 7 -595.6511571671 4.30D-07 3.75D-07 87.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6511571671 + (electrostatic) solvation energy = 595.6511571671 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.651157167130 + One-electron energy = -1003.311146943394 + Two-electron energy = 319.451591783468 + Nuclear repulsion energy = 81.707364632921 + COSMO energy = 6.501033359876 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0757 + 2 -25.8102 + 3 -11.2266 + 4 -10.4680 + 5 -7.9317 + 6 -7.9285 + 7 -7.9285 + 8 -1.2360 + 9 -1.0810 + 10 -0.9197 + 11 -0.6151 + 12 -0.6092 + 13 -0.4803 + 14 -0.4350 + 15 -0.4335 + 16 -0.3468 + 17 -0.3466 + 18 -0.3316 + 19 0.1524 + 20 0.3055 + 21 0.3419 + 22 0.4535 + 23 0.7281 + 24 0.8065 + 25 0.8089 + 26 0.8648 + 27 0.9451 + 28 0.9561 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.235975D+00 + MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828937 2 F s 10 -0.253324 2 F s + 11 0.229590 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.080951D+00 + MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.501365 6 Cl s 34 0.407844 6 Cl s + 26 -0.399507 6 Cl s 6 0.326022 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.196849D-01 + MO Center= -9.5D-02, 1.4D-01, -1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.579693 1 C s 34 -0.339241 6 Cl s + 30 -0.296404 6 Cl s 26 0.245795 6 Cl s + 1 -0.184450 1 C s 2 0.185227 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.151490D-01 + MO Center= -1.8D-01, 6.6D-01, -1.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280397 1 C pz 19 0.242012 3 H s + 9 0.237784 1 C pz 4 0.230397 1 C py + 8 0.197145 1 C py 3 0.158717 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.091951D-01 + MO Center= -2.9D-01, 3.9D-01, -5.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.325178 1 C px 7 0.261249 1 C px + 21 0.225776 4 H s 5 -0.209241 1 C pz + 23 -0.209004 5 H s 9 -0.170275 1 C pz + 22 0.162088 4 H s 24 -0.152244 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.802659D-01 + MO Center= 2.5D-01, -6.8D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.427024 6 Cl py 36 0.338955 6 Cl py + 28 -0.201454 6 Cl py 8 -0.198891 1 C py + 33 -0.187976 6 Cl pz 4 -0.184557 1 C py + 31 -0.158561 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.350304D-01 + MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.450820 6 Cl pz 37 0.413898 6 Cl pz + 32 0.289698 6 Cl py 36 0.266389 6 Cl py + 31 0.230692 6 Cl px 35 0.211879 6 Cl px + 29 -0.209129 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.335191D-01 + MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.501993 6 Cl px 35 0.462013 6 Cl px + 33 -0.293821 6 Cl pz 37 -0.270031 6 Cl pz + 27 -0.232752 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.468371D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.522612 2 F px 12 0.414316 2 F px + 18 -0.362777 2 F pz 14 -0.287546 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.466032D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.435610 2 F pz 16 0.364353 2 F px + 14 0.344964 2 F pz 17 -0.305305 2 F py + 12 0.288764 2 F px 13 -0.242829 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.316063D-01 + MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.516587 2 F py 13 0.418403 2 F py + 20 -0.341031 3 H s 6 0.301816 1 C s + 18 0.286182 2 F pz 14 0.232324 2 F pz + 8 0.163450 1 C py 9 0.162906 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.523737D-01 + MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.761907 1 C py 6 -0.691168 1 C s + 36 0.628103 6 Cl py 34 0.426947 6 Cl s + 9 -0.349224 1 C pz 37 -0.310603 6 Cl pz + 4 0.304320 1 C py 7 -0.294550 1 C px + 32 0.264984 6 Cl py 35 -0.253696 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.054908D-01 + MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.011856 1 C s 24 -1.384069 5 H s + 22 -1.346543 4 H s 9 -0.658107 1 C pz + 7 -0.383811 1 C px 20 -0.219715 3 H s + 30 0.172659 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.419159D-01 + MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.540028 4 H s 24 -1.504388 5 H s + 7 -1.255831 1 C px 9 0.725084 1 C pz + 3 -0.246253 1 C px 8 -0.161390 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.534820D-01 + MO Center= 3.5D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.174362 3 H s 6 -0.986099 1 C s + 9 -0.963969 1 C pz 8 -0.935503 1 C py + 7 -0.430299 1 C px 24 -0.370153 5 H s + 22 -0.356776 4 H s 17 0.244619 2 F py + 15 -0.228477 2 F s 4 -0.175126 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.280520D-01 + MO Center= 5.6D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.694561 6 Cl s 34 -1.693406 6 Cl s + 32 -0.429002 6 Cl py 26 -0.381523 6 Cl s + 36 0.278937 6 Cl py 33 0.222080 6 Cl pz + 8 -0.213585 1 C py 31 0.177958 6 Cl px + 6 -0.157028 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.065035D-01 + MO Center= 3.6D-01, -9.3D-01, 4.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.895809 6 Cl pz 37 -0.801945 6 Cl pz + 32 0.652584 6 Cl py 36 -0.630019 6 Cl py + 31 0.316442 6 Cl px 35 -0.275603 6 Cl px + 8 -0.259566 1 C py 9 -0.258635 1 C pz + 29 -0.259047 6 Cl pz 19 0.248090 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.089072D-01 + MO Center= 3.7D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031594 6 Cl px 35 -0.946756 6 Cl px + 33 -0.492600 6 Cl pz 37 0.454100 6 Cl pz + 7 -0.299332 1 C px 27 -0.297782 6 Cl px + 23 -0.210702 5 H s 21 0.195522 4 H s + 3 0.182980 1 C px 32 0.178048 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.647880D-01 + MO Center= 2.1D-01, -6.3D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.277920 6 Cl s 36 1.224113 6 Cl py + 8 0.914245 1 C py 30 -0.844804 6 Cl s + 32 -0.802165 6 Cl py 37 -0.735592 6 Cl pz + 35 -0.569044 6 Cl px 33 0.511818 6 Cl pz + 31 0.389129 6 Cl px 9 -0.367078 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.451337D-01 + MO Center= -8.2D-02, 3.5D-01, -8.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.268087 1 C px 9 -0.713722 1 C pz + 3 -0.653599 1 C px 35 -0.569164 6 Cl px + 23 0.465104 5 H s 21 -0.461287 4 H s + 31 0.373934 6 Cl px 5 0.368305 1 C pz + 37 0.322550 6 Cl pz 33 -0.213913 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.560951D-01 + MO Center= -1.8D-01, 1.4D-01, -3.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219461 1 C pz 8 0.792514 1 C py + 5 -0.617195 1 C pz 7 0.591239 1 C px + 19 -0.480220 3 H s 37 -0.475888 6 Cl pz + 36 -0.428013 6 Cl py 4 -0.370448 1 C py + 33 0.305823 6 Cl pz 3 -0.302555 1 C px + + + center of mass + -------------- + x = 0.48868309 y = 0.68070333 z = 0.98423835 + + moments of inertia (a.u.) + ------------------ + 841.262137045178 26.508658515644 -26.763538063929 + 26.508658515644 106.844829247099 -125.990588751093 + -26.763538063929 -125.990588751093 782.677420573312 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.67 1.99 0.38 1.52 1.23 1.56 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.70 0.45 0.25 + 4 H 1 0.72 0.47 0.24 + 5 H 1 0.72 0.47 0.25 + 6 Cl 17 17.34 2.00 1.96 5.91 1.10 2.97 0.90 2.51 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.154063 0.000000 15.209044 + 1 0 1 0 -3.630585 0.000000 23.709098 + 1 0 0 1 -2.862304 0.000000 31.030648 + + 2 2 0 0 -19.770862 0.000000 22.829428 + 2 1 1 0 -2.375129 0.000000 -3.031631 + 2 1 0 1 -1.635696 0.000000 29.206980 + 2 0 2 0 -49.572368 0.000000 380.713935 + 2 0 1 1 -11.110208 0.000000 79.823856 + 2 0 0 2 -24.468466 0.000000 74.936033 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.457639 0.999125 -0.636172 0.000122 0.027823 0.006439 + 2 F 0.621330 5.642230 2.365092 0.000189 0.008539 0.002677 + 3 H 0.060536 2.471766 0.610730 -0.004001 -0.023298 -0.012750 + 4 H 0.493305 0.959204 -2.423397 0.000379 -0.002677 0.001504 + 5 H -2.433047 0.576715 -0.768246 0.001958 -0.003088 0.000946 + 6 Cl 0.837771 -2.180789 0.949575 0.001353 -0.007298 0.001183 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.65115716713001 + neb: sum0a,sum0b,sum0,sum0_old= 9.4795187638517200E-002 8.9467940347270847E-002 8.9467940347270847E-002 9.4795187638517200E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 109 0.12409384845561369 + neb: switching to damped Verlet, time_step= 0.10000000000000002 + + neb: Path Energy # 5 + neb: ---------------------------- + neb: 1 -595.76451116536055 + neb: 2 -595.75178140137768 + neb: 3 -595.71342936164638 + neb: 4 -595.66437390201020 + neb: 5 -595.63166513737633 + neb: 6 -595.62623736739295 + neb: 7 -595.63484368997024 + neb: 8 -595.64546589262784 + neb: 9 -595.65115716713001 + neb: 10 -595.64853155068727 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.764511 +C -0.129967 1.217025 0.011417 +F -0.349175 2.621331 -0.010145 +H 0.429645 0.964579 0.895286 +H 0.422060 0.933614 -0.867230 +H -1.081276 0.715716 0.024032 +Cl 0.244232 -1.971061 -0.001723 + 6 +energy= -595.751781 +C -0.150854 1.158601 -0.037072 +F -0.259467 2.645377 0.150604 +H 0.385999 0.985889 0.829565 +H 0.397258 0.882519 -0.926354 +H -1.111894 0.666685 -0.037611 +Cl 0.274476 -1.857867 0.072506 + 6 +energy= -595.713429 +C -0.169690 1.078315 -0.087637 +F -0.172528 2.686270 0.310805 +H 0.341897 1.021546 0.766611 +H 0.376548 0.829127 -0.984830 +H -1.143276 0.614782 -0.095563 +Cl 0.302568 -1.748836 0.142252 + 6 +energy= -595.664374 +C -0.183706 0.974651 -0.135843 +F -0.091138 2.742501 0.465609 +H 0.296802 1.072471 0.705115 +H 0.359534 0.778193 -1.038551 +H -1.172532 0.564928 -0.147187 +Cl 0.326558 -1.651541 0.202495 + 6 +energy= -595.631665 +C -0.192737 0.860975 -0.178160 +F -0.011952 2.800052 0.617212 +H 0.248277 1.132559 0.639672 +H 0.343246 0.729224 -1.087951 +H -1.198525 0.517187 -0.195473 +Cl 0.347210 -1.558793 0.256338 + 6 +energy= -595.626237 +C -0.200283 0.754397 -0.215169 +F 0.069527 2.849804 0.770417 +H 0.195354 1.191671 0.566157 +H 0.325132 0.677827 -1.135437 +H -1.221712 0.467686 -0.244951 +Cl 0.367499 -1.460182 0.310621 + 6 +energy= -595.634844 +C -0.218367 0.673387 -0.263052 +F 0.155055 2.894079 0.928372 +H 0.139766 1.238714 0.486025 +H 0.307592 0.621307 -1.184272 +H -1.245304 0.414296 -0.297852 +Cl 0.396775 -1.360581 0.382416 + 6 +energy= -595.645466 +C -0.223418 0.588962 -0.294430 +F 0.243587 2.939849 1.090529 +H 0.084450 1.276861 0.403725 +H 0.279628 0.572050 -1.233718 +H -1.265522 0.359990 -0.352266 +Cl 0.416792 -1.256509 0.437798 + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032034 1.308002 0.323184 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.648532 +C -0.260082 0.465317 -0.381633 +F 0.414123 3.040166 1.412717 +H -0.019845 1.332382 0.243257 +H 0.240698 0.451436 -1.331036 +H -1.309431 0.250979 -0.459095 +Cl 0.470054 -1.059075 0.567428 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 5 -595.669532 -595.631665 -595.764511 -595.626237 0.12409 0.02229 0.00577 0.00435 87.9 + + + it,converged= 5 F + neb: iteration # 6 + neb: using damped Verlet algorithm + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.28507344 2.18944015 -0.07005613 2.000 + 2 -0.49032101 4.99903992 0.28460060 1.720 + 3 0.72943193 1.86306011 1.56765104 1.300 + 4 0.75070939 1.66771968 -1.75055593 1.300 + 5 -2.10117532 1.25985343 -0.07107546 1.300 + 6 0.51868497 -3.51086195 0.13701682 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 106.867 angstrom**2 + molecular volume = 65.896 angstrom**3 + G(cav/disp) = 1.394 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 88.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 88.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.7517814118 9.67D-07 4.11D-07 88.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.7517814118 + (electrostatic) solvation energy = 595.7517814118 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.751781411810 + One-electron energy = -1000.810685263956 + Two-electron energy = 317.865707887204 + Nuclear repulsion energy = 80.584464252445 + COSMO energy = 6.608731712497 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9770 + 2 -26.0934 + 3 -11.2241 + 4 -10.3660 + 5 -7.8289 + 6 -7.8288 + 7 -7.8288 + 8 -1.5041 + 9 -0.9530 + 10 -0.9312 + 11 -0.6528 + 12 -0.6371 + 13 -0.5915 + 14 -0.5125 + 15 -0.5122 + 16 -0.3672 + 17 -0.3670 + 18 -0.3639 + 19 0.2937 + 20 0.3199 + 21 0.3622 + 22 0.3771 + 23 0.7349 + 24 0.8627 + 25 0.8655 + 26 0.8702 + 27 0.9423 + 28 0.9551 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-9.530461D-01 + MO Center= 1.4D-01, -8.3D-01, 4.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.452350 6 Cl s 30 0.449671 6 Cl s + 26 -0.375945 6 Cl s 6 0.328065 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.312064D-01 + MO Center= 6.7D-03, 1.6D-01, 2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.480871 1 C s 34 -0.339330 6 Cl s + 30 -0.324006 6 Cl s 26 0.273996 6 Cl s + 15 -0.211882 2 F s 2 0.175418 1 C s + 1 -0.165790 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.528148D-01 + MO Center= -1.8D-01, 1.7D+00, 7.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.291783 2 F pz 14 0.270210 2 F pz + 5 0.254477 1 C pz 9 0.218156 1 C pz + 16 0.193576 2 F px 12 0.178533 2 F px + 19 0.166912 3 H s + + Vector 12 Occ=2.000000D+00 E=-6.370629D-01 + MO Center= -2.4D-01, 1.8D+00, -2.3D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.336680 2 F px 12 0.310998 2 F px + 3 0.236713 1 C px 7 0.235979 1 C px + 18 -0.202160 2 F pz 14 -0.186718 2 F pz + + Vector 13 Occ=2.000000D+00 E=-5.914585D-01 + MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.462445 2 F py 13 0.388632 2 F py + 4 -0.249732 1 C py 18 0.194803 2 F pz + 14 0.169132 2 F pz 8 -0.164624 1 C py + + Vector 14 Occ=2.000000D+00 E=-5.125412D-01 + MO Center= -2.9D-01, 1.8D+00, 1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.454472 2 F px 12 0.385438 2 F px + 3 -0.276302 1 C px 24 0.211072 5 H s + 23 0.194019 5 H s 19 -0.159137 3 H s + + Vector 15 Occ=2.000000D+00 E=-5.122327D-01 + MO Center= -9.3D-02, 1.8D+00, -1.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.438424 2 F pz 14 0.372335 2 F pz + 5 -0.273446 1 C pz 22 0.215634 4 H s + 21 0.198127 4 H s 19 -0.151019 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.671730D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.564472 6 Cl pz 33 0.534880 6 Cl pz + 29 -0.255972 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.670112D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.564421 6 Cl px 31 0.535094 6 Cl px + 27 -0.256045 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.638914D-01 + MO Center= 2.7D-01, -1.8D+00, 7.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.577031 6 Cl py 32 0.553348 6 Cl py + 28 -0.264089 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.937303D-01 + MO Center= -8.5D-02, 1.2D+00, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.152618 1 C s 20 -1.055947 3 H s + 8 -0.960798 1 C py 24 -0.561197 5 H s + 22 -0.538351 4 H s 15 0.428561 2 F s + 17 -0.345853 2 F py 4 -0.309800 1 C py + 7 0.269400 1 C px 9 0.242324 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.198681D-01 + MO Center= -3.0D-01, 8.7D-01, -4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.919409 1 C s 22 -1.165942 4 H s + 24 -1.132003 5 H s 9 -0.433244 1 C pz + 17 0.313651 2 F py 15 -0.292387 2 F s + 7 -0.239460 1 C px 20 -0.239358 3 H s + 30 0.200017 6 Cl s 13 0.175735 2 F py + + Vector 21 Occ=0.000000D+00 E= 3.621824D-01 + MO Center= -3.6D-01, 7.8D-01, -4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.507607 5 H s 22 1.464480 4 H s + 7 -1.200376 1 C px 9 0.668597 1 C pz + 3 -0.278084 1 C px 8 -0.168825 1 C py + 5 0.156173 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.771368D-01 + MO Center= 2.7D-01, 9.9D-01, 6.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.938007 3 H s 9 -1.203075 1 C pz + 6 -0.680920 1 C s 22 -0.646549 4 H s + 7 -0.618458 1 C px 24 -0.595899 5 H s + 8 -0.439211 1 C py 15 0.300115 2 F s + 17 -0.257570 2 F py 5 -0.240682 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.348802D-01 + MO Center= 2.5D-01, -1.7D+00, 6.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.741988 6 Cl s 34 -1.600881 6 Cl s + 26 -0.417274 6 Cl s 6 -0.386084 1 C s + 4 -0.278873 1 C py 8 0.196274 1 C py + 20 0.169235 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.626564D-01 + MO Center= 1.8D-01, -1.4D+00, 4.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.128481 6 Cl pz 37 -1.041813 6 Cl pz + 9 -0.623968 1 C pz 29 -0.328088 6 Cl pz + 19 0.247412 3 H s 20 0.215546 3 H s + 31 0.212726 6 Cl px 21 -0.207691 4 H s + 5 0.205820 1 C pz 35 -0.196190 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.655397D-01 + MO Center= 2.4D-01, -1.5D+00, 6.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.125214 6 Cl px 35 -1.041855 6 Cl px + 7 -0.527074 1 C px 27 -0.326877 6 Cl px + 23 -0.236075 5 H s 33 -0.229546 6 Cl pz + 32 0.225674 6 Cl py 37 0.212269 6 Cl pz + 36 -0.206074 6 Cl py 3 0.170024 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.701519D-01 + MO Center= 1.8D-01, -1.1D+00, 4.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.032549 6 Cl py 36 -0.918688 6 Cl py + 4 -0.485380 1 C py 8 0.408111 1 C py + 6 -0.322344 1 C s 28 -0.302439 6 Cl py + 31 -0.225287 6 Cl px 35 0.203669 6 Cl px + 34 0.174421 6 Cl s 30 -0.164028 6 Cl s + + Vector 27 Occ=0.000000D+00 E= 9.423375D-01 + MO Center= -1.6D-01, 7.5D-01, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.178158 1 C pz 7 0.748603 1 C px + 5 -0.605904 1 C pz 19 -0.499932 3 H s + 33 0.410361 6 Cl pz 37 -0.407745 6 Cl pz + 3 -0.399749 1 C px 23 0.282635 5 H s + 31 0.244800 6 Cl px 35 -0.243528 6 Cl px + + Vector 28 Occ=0.000000D+00 E= 9.551120D-01 + MO Center= -6.9D-02, 9.0D-01, 7.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.118377 1 C px 9 -0.731816 1 C pz + 3 -0.613224 1 C px 21 -0.479677 4 H s + 23 0.452219 5 H s 5 0.398890 1 C pz + 35 -0.346297 6 Cl px 31 0.343430 6 Cl px + 37 0.234453 6 Cl pz 33 -0.233099 6 Cl pz + + + center of mass + -------------- + x = 0.06922274 y = 0.04789567 z = 0.13192549 + + moments of inertia (a.u.) + ------------------ + 977.699084540882 118.002060646256 0.577833463259 + 118.002060646256 26.797362007927 -7.842345544844 + 0.577833463259 -7.842345544844 991.248951325231 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.23 1.99 0.39 1.53 1.04 1.29 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 - 3 H 1 0.76 0.51 0.26 - 4 H 1 0.78 0.48 0.30 - 5 H 1 0.78 0.48 0.30 + 3 H 1 0.76 0.51 0.25 + 4 H 1 0.78 0.48 0.29 + 5 H 1 0.78 0.49 0.30 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 Multipole analysis of the density wrt the origin @@ -37142,19 +32674,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.419625 0.000000 2.175250 - 1 0 1 0 2.217826 0.000000 3.379801 - 1 0 0 1 -0.288719 0.000000 4.428793 + 1 1 0 0 -0.408372 0.000000 2.073281 + 1 0 1 0 2.196720 0.000000 3.233980 + 1 0 0 1 -0.279580 0.000000 4.216374 - 2 2 0 0 -20.444881 0.000000 12.869209 - 2 1 1 0 2.748741 0.000000 -57.028370 - 2 1 0 1 0.008907 0.000000 0.245363 - 2 0 2 0 -41.284912 0.000000 467.664945 - 2 0 1 1 -0.000890 0.000000 2.568986 - 2 0 0 2 -20.093327 0.000000 6.692968 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.410951 0.000000 12.735486 + 2 1 1 0 2.753371 0.000000 -56.798873 + 2 1 0 1 0.007606 0.000000 0.050760 + 2 0 2 0 -41.567554 0.000000 471.059581 + 2 0 1 1 -0.057954 0.000000 3.618111 + 2 0 0 2 -20.063799 0.000000 6.604604 NWChem Gradients Module ----------------------- @@ -37171,42 +32700,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.287500 2.206517 -0.069801 0.003974 -0.032327 -0.000696 - 2 F -0.489507 4.976629 0.282389 0.010369 0.024836 0.023628 - 3 H 0.735034 1.836583 1.570337 -0.014172 0.025636 -0.017534 - 4 H 0.743682 1.676427 -1.756234 0.001485 -0.012269 -0.003495 - 5 H -2.104862 1.267975 -0.080428 -0.000996 -0.012034 -0.002156 - 6 Cl 0.525409 -3.495879 0.151319 -0.000660 0.006158 0.000254 + 1 C -0.285073 2.189440 -0.070056 0.007438 -0.043145 0.002396 + 2 F -0.490321 4.999040 0.284601 0.009457 0.031860 0.024469 + 3 H 0.729432 1.863060 1.567651 -0.017414 0.028318 -0.022931 + 4 H 0.750709 1.667720 -1.750556 0.001129 -0.011783 -0.002323 + 5 H -2.101175 1.259853 -0.071075 0.000081 -0.011618 -0.001895 + 6 Cl 0.518685 -3.510862 0.137017 -0.000691 0.006368 0.000286 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.36 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.36 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75336160062886 + neb: final energy -595.75178141180993 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.32066851 2.03772000 -0.16561066 2.000 + 2 -0.32603142 5.07631735 0.58733732 1.720 + 3 0.64609237 1.93044310 1.44868497 1.300 + 4 0.71157259 1.56682437 -1.86106042 1.300 + 5 -2.16047917 1.16176949 -0.18058714 1.300 + 6 0.57177067 -3.30482299 0.26881690 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.917 angstrom**2 + molecular volume = 66.586 angstrom**3 + G(cav/disp) = 1.400 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -37215,2713 +32770,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32665993 2.05903275 -0.17041128 2.000 - 2 -0.32039256 5.04515830 0.59089911 1.720 - 3 0.65396356 1.89697894 1.45557851 1.300 - 4 0.70317488 1.57527672 -1.87494366 1.300 - 5 -2.17051324 1.17015723 -0.19575622 1.300 - 6 0.58268380 -3.27835251 0.29221450 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 171 ) 171 - 2 ( 24, 384 ) 384 - 3 ( 8, 118 ) 118 - 4 ( 10, 144 ) 144 - 5 ( 14, 136 ) 136 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 90.283 angstrom**2 - molecular volume = 55.714 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 82.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 82.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.906D+04 #integrals = 1.700D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7174937427 3.07D-02 7.28D-03 80.8 - 2 -595.7175733011 8.93D-04 3.42D-04 80.8 - 3 -595.7175742325 8.37D-05 4.41D-05 80.9 - 4 -595.7175740177 1.17D-05 3.83D-06 81.0 - 5 -595.7175739569 1.49D-06 8.14D-07 81.0 - 6 -595.7175739978 2.59D-07 1.09D-07 81.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7175739978 - (electrostatic) solvation energy = 595.7175739978 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.717573997815 - One-electron energy = -1001.524438938462 - Two-electron energy = 318.407018313643 - Nuclear repulsion energy = 80.855342732456 - COSMO energy = 6.544503894549 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9748 - 2 -26.0642 - 3 -11.2283 - 4 -10.3637 - 5 -7.8266 - 6 -7.8265 - 7 -7.8265 - 8 -1.4591 - 9 -0.9563 - 10 -0.9270 - 11 -0.6448 - 12 -0.6108 - 13 -0.5457 - 14 -0.5122 - 15 -0.4998 - 16 -0.3649 - 17 -0.3646 - 18 -0.3596 - 19 0.2445 - 20 0.3103 - 21 0.3592 - 22 0.3803 - 23 0.7389 - 24 0.8626 - 25 0.8653 - 26 0.8946 - 27 0.9422 - 28 0.9566 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.459059D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.788947 2 F s 10 -0.248274 2 F s - 11 0.237107 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.563381D-01 - MO Center= 1.2D-01, -5.5D-01, 7.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.420662 6 Cl s 34 0.417936 6 Cl s - 6 0.369679 1 C s 26 -0.350596 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.270115D-01 - MO Center= 5.1D-02, -9.9D-02, 5.0D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.458782 1 C s 34 -0.381651 6 Cl s - 30 -0.360505 6 Cl s 26 0.305745 6 Cl s - 15 -0.171458 2 F s 2 0.168804 1 C s - 1 -0.158245 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.448044D-01 - MO Center= -1.4D-01, 1.5D+00, 6.3D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.290390 1 C pz 9 0.219695 1 C pz - 19 0.199752 3 H s 17 -0.193058 2 F py - 18 0.180224 2 F pz 13 -0.170437 2 F py - 14 0.167257 2 F pz 3 0.163350 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.107909D-01 - MO Center= -2.2D-01, 1.5D+00, -6.9D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.280106 2 F px 3 0.271884 1 C px - 7 0.256040 1 C px 12 0.256212 2 F px - 21 0.172072 4 H s 23 -0.169456 5 H s - 18 -0.166293 2 F pz 5 -0.161721 1 C pz - 9 -0.153112 1 C pz 14 -0.152106 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.456710D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.387230 2 F pz 14 0.332443 2 F pz - 17 0.317352 2 F py 13 0.265099 2 F py - 4 -0.197760 1 C py 8 -0.177488 1 C py - 16 0.176540 2 F px 12 0.152610 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.121574D-01 - MO Center= -2.2D-01, 2.0D+00, 7.6D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.445644 2 F px 12 0.380634 2 F px - 18 -0.251622 2 F pz 14 -0.214803 2 F pz - 3 -0.211018 1 C px 24 0.182780 5 H s - 22 -0.180981 4 H s 23 0.160118 5 H s - 21 -0.158565 4 H s - - Vector 15 Occ=2.000000D+00 E=-4.997731D-01 - MO Center= -9.7D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.353014 2 F py 18 -0.303140 2 F pz - 13 0.293770 2 F py 14 -0.260232 2 F pz - 16 -0.221056 2 F px 5 0.211560 1 C pz - 19 0.193885 3 H s 12 -0.188555 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.649078D-01 - MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.564540 6 Cl pz 33 0.535212 6 Cl pz - 29 -0.256100 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.645653D-01 - MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.563083 6 Cl px 31 0.534352 6 Cl px - 27 -0.255623 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.596093D-01 - MO Center= 3.0D-01, -1.6D+00, 1.6D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574839 6 Cl py 32 0.547816 6 Cl py - 28 -0.261602 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.444945D-01 - MO Center= -1.9D-01, 1.4D+00, -4.7D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.726315 1 C py 20 0.470512 3 H s - 17 0.428076 2 F py 15 -0.398534 2 F s - 4 0.374654 1 C py 9 -0.281128 1 C pz - 7 -0.258565 1 C px 13 0.256995 2 F py - 18 0.157140 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.102859D-01 - MO Center= -2.6D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.226208 1 C s 22 -1.246004 4 H s - 24 -1.236507 5 H s 20 -0.813296 3 H s - 8 -0.489617 1 C py 9 -0.208934 1 C pz - 1 -0.160523 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.591821D-01 - MO Center= -3.8D-01, 7.4D-01, -5.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.478224 5 H s 22 1.466187 4 H s - 7 -1.175090 1 C px 9 0.684325 1 C pz - 3 -0.273821 1 C px 8 -0.161263 1 C py - 5 0.159919 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.802554D-01 - MO Center= 2.5D-01, 9.6D-01, 6.0D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.130729 3 H s 9 -1.304898 1 C pz - 7 -0.717511 1 C px 6 -0.691407 1 C s - 24 -0.674161 5 H s 22 -0.665780 4 H s - 8 -0.364110 1 C py 5 -0.233763 1 C pz - 15 0.182685 2 F s 17 -0.181799 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.389199D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.747267 6 Cl s 34 -1.600567 6 Cl s - 26 -0.419559 6 Cl s 6 -0.348931 1 C s - 4 -0.242676 1 C py 32 -0.193433 6 Cl py - 36 0.191848 6 Cl py 8 0.178231 1 C py - 20 0.159559 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.626312D-01 - MO Center= 1.6D-01, -1.2D+00, 8.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.108335 6 Cl pz 37 -1.017789 6 Cl pz - 9 -0.756611 1 C pz 29 -0.322651 6 Cl pz - 20 0.267921 3 H s 5 0.266109 1 C pz - 21 -0.258519 4 H s 19 0.253978 3 H s - 22 -0.183462 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.653449D-01 - MO Center= 2.6D-01, -1.2D+00, 9.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.114737 6 Cl px 35 -1.026387 6 Cl px - 7 -0.631533 1 C px 27 -0.324275 6 Cl px - 23 -0.281203 5 H s 3 0.230710 1 C px - 32 0.213434 6 Cl py 24 -0.196408 5 H s - 36 -0.195006 6 Cl py 20 0.169122 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.946111D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.065866 6 Cl py 36 -0.955163 6 Cl py - 4 -0.407898 1 C py 28 -0.311110 6 Cl py - 6 -0.308387 1 C s 8 0.299554 1 C py - 31 -0.236172 6 Cl px 35 0.214607 6 Cl px - 19 0.168841 3 H s 23 0.152136 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.422060D-01 - MO Center= -1.5D-01, 5.0D-01, -1.9D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.185145 1 C pz 7 0.727894 1 C px - 5 -0.597138 1 C pz 33 0.472045 6 Cl pz - 37 -0.474028 6 Cl pz 19 -0.443273 3 H s - 3 -0.384806 1 C px 23 0.281653 5 H s - 31 0.257651 6 Cl px 35 -0.258739 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.566446D-01 - MO Center= -6.9D-02, 7.2D-01, 4.0D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.076250 1 C px 9 -0.682896 1 C pz - 3 -0.607025 1 C px 21 -0.461935 4 H s - 23 0.442279 5 H s 35 -0.427184 6 Cl px - 31 0.416926 6 Cl px 5 0.383677 1 C pz - 37 0.277249 6 Cl pz 33 -0.271676 6 Cl pz - - - center of mass - -------------- - x = 0.13841249 y = 0.15359820 z = 0.27220576 - - moments of inertia (a.u.) - ------------------ - 926.737315528046 107.239672227046 -0.484815560145 - 107.239672227046 30.031792367744 -15.618278864087 - -0.484815560145 -15.618278864087 935.623396363104 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.29 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.76 0.48 0.29 - 5 H 1 0.76 0.48 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.553257 0.000000 4.248757 - 1 0 1 0 1.727439 0.000000 6.671041 - 1 0 0 1 -0.635273 0.000000 8.648149 - - 2 2 0 0 -20.322633 0.000000 12.969201 - 2 1 1 0 2.620431 0.000000 -51.249222 - 2 1 0 1 -0.041145 0.000000 1.583063 - 2 0 2 0 -41.435342 0.000000 444.678708 - 2 0 1 1 -0.331187 0.000000 8.018206 - 2 0 0 2 -20.112267 0.000000 10.440757 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.326660 2.059033 -0.170411 0.025519 -0.048298 0.007999 - 2 F -0.320393 5.045158 0.590899 0.019203 0.044211 0.043780 - 3 H 0.653964 1.896979 1.455579 -0.029390 0.043066 -0.039962 - 4 H 0.703175 1.575277 -1.874944 -0.013600 -0.029322 -0.007444 - 5 H -2.170513 1.170157 -0.195756 -0.000635 -0.019969 -0.004681 - 6 Cl 0.582684 -3.278353 0.292214 -0.001097 0.010314 0.000307 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.36 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71757399781472 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35019167 1.84267053 -0.26329674 2.000 - 2 -0.16933663 5.16142584 0.88071070 1.720 - 3 0.57201593 2.00845300 1.34945332 1.300 - 4 0.67423267 1.47931951 -1.97883176 1.300 - 5 -2.22972226 1.07612401 -0.29060845 1.300 - 6 0.62525848 -3.09974145 0.40015389 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 405 ) 405 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 90.028 angstrom**2 - molecular volume = 55.557 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 83.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 83.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6668526722 1.61D-02 4.75D-03 81.7 - 2 -595.6668785272 2.95D-04 1.67D-04 81.8 - 3 -595.6668786313 4.77D-05 2.17D-05 81.9 - 4 -595.6668787145 4.13D-06 1.53D-06 81.9 - 5 -595.6668788027 4.54D-07 2.81D-07 82.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6668788027 - (electrostatic) solvation energy = 595.6668788027 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.666878802732 - One-electron energy = -1000.646250400176 - Two-electron energy = 318.156199789688 - Nuclear repulsion energy = 80.306931802093 - COSMO energy = 6.516240005663 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9816 - 2 -25.9999 - 3 -11.2425 - 4 -10.3706 - 5 -7.8335 - 6 -7.8332 - 7 -7.8332 - 8 -1.3909 - 9 -0.9707 - 10 -0.9300 - 11 -0.6486 - 12 -0.6059 - 13 -0.4851 - 14 -0.4849 - 15 -0.4579 - 16 -0.3700 - 17 -0.3695 - 18 -0.3591 - 19 0.1681 - 20 0.3057 - 21 0.3530 - 22 0.3833 - 23 0.7403 - 24 0.8500 - 25 0.8548 - 26 0.9169 - 27 0.9399 - 28 0.9462 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.390916D+00 - MO Center= -9.0D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.802666 2 F s 10 -0.250624 2 F s - 11 0.237514 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.707321D-01 - MO Center= 8.6D-02, -3.5D-01, 5.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.405042 1 C s 30 0.393925 6 Cl s - 34 0.379853 6 Cl s 26 -0.325734 6 Cl s - 2 0.158418 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.299713D-01 - MO Center= 8.9D-02, -3.3D-01, 6.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.433398 1 C s 34 -0.418529 6 Cl s - 30 -0.391324 6 Cl s 26 0.332549 6 Cl s - 2 0.167360 1 C s 1 -0.151876 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.485587D-01 - MO Center= -1.2D-01, 1.2D+00, 2.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.334205 1 C pz 19 0.240806 3 H s - 9 0.236628 1 C pz 3 0.185618 1 C px - 17 -0.161288 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.059436D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.335458 1 C px 7 0.265701 1 C px - 21 0.221265 4 H s 23 -0.219295 5 H s - 5 -0.197431 1 C pz 22 0.159511 4 H s - 24 -0.157621 5 H s 9 -0.156393 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.850975D-01 - MO Center= -9.4D-02, 2.5D+00, 4.2D-01, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.486724 2 F pz 14 0.412959 2 F pz - 16 0.330448 2 F px 12 0.280368 2 F px - 6 -0.157724 1 C s - - Vector 14 Occ=2.000000D+00 E=-4.848805D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.498910 2 F px 12 0.422762 2 F px - 18 -0.335777 2 F pz 14 -0.284562 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.578521D-01 - MO Center= -4.9D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.494138 2 F py 13 0.410982 2 F py - 8 -0.195571 1 C py 32 0.160145 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.699943D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.540426 6 Cl pz 33 0.516642 6 Cl pz - 29 -0.246759 6 Cl pz 35 0.208238 6 Cl px - 31 0.198909 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.695342D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.536440 6 Cl px 31 0.513579 6 Cl px - 27 -0.245194 6 Cl px 37 -0.208998 6 Cl pz - 33 -0.200081 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.591356D-01 - MO Center= 2.9D-01, -1.1D+00, 2.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.556403 6 Cl py 32 0.521507 6 Cl py - 28 -0.249440 6 Cl py 17 -0.208190 2 F py - 13 -0.165370 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.681476D-01 - MO Center= -1.9D-01, 1.3D+00, -7.1D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.654758 1 C py 4 0.415872 1 C py - 17 0.346462 2 F py 15 -0.249083 2 F s - 13 0.226970 2 F py 6 0.180827 1 C s - 7 -0.177098 1 C px 18 0.173401 2 F pz - 36 0.163067 6 Cl py 9 -0.156892 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.056750D-01 - MO Center= -3.2D-01, 6.8D-01, -4.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.184064 1 C s 22 -1.290236 4 H s - 24 -1.266862 5 H s 20 -0.652940 3 H s - 8 -0.414761 1 C py 9 -0.298593 1 C pz - 1 -0.154894 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.529992D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.500265 4 H s 24 -1.506023 5 H s - 7 -1.191516 1 C px 9 0.711537 1 C pz - 3 -0.267787 1 C px 8 -0.162634 1 C py - 5 0.158854 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.833491D-01 - MO Center= 2.7D-01, 1.0D+00, 6.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.349030 3 H s 9 -1.358609 1 C pz - 6 -0.834635 1 C s 7 -0.768445 1 C px - 24 -0.650779 5 H s 22 -0.607052 4 H s - 8 -0.344215 1 C py 5 -0.213821 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.403255D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751511 6 Cl s 34 -1.604832 6 Cl s - 26 -0.419987 6 Cl s 6 -0.316421 1 C s - 32 -0.251161 6 Cl py 36 0.244025 6 Cl py - 4 -0.188665 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.499816D-01 - MO Center= 1.1D-01, -8.9D-01, 4.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.986947 6 Cl pz 37 -0.892107 6 Cl pz - 9 -0.879694 1 C pz 20 0.336528 3 H s - 5 0.331113 1 C pz 19 0.327893 3 H s - 7 -0.303048 1 C px 29 -0.288284 6 Cl pz - 31 0.252882 6 Cl px 32 0.232389 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.548421D-01 - MO Center= 2.5D-01, -1.0D+00, 1.4D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.019224 6 Cl px 35 -0.926184 6 Cl px - 7 -0.692858 1 C px 33 -0.321839 6 Cl pz - 23 -0.301753 5 H s 27 -0.297293 6 Cl px - 37 0.292532 6 Cl pz 3 0.287129 1 C px - 21 0.236806 4 H s 24 -0.195977 5 H s - - Vector 26 Occ=0.000000D+00 E= 9.168785D-01 - MO Center= 2.4D-01, -1.1D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.046380 6 Cl py 36 -0.973272 6 Cl py - 31 -0.331103 6 Cl px 33 -0.315597 6 Cl pz - 35 0.315282 6 Cl px 28 -0.302611 6 Cl py - 37 0.303857 6 Cl pz 6 -0.276008 1 C s - 19 0.254716 3 H s 4 -0.244023 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.398509D-01 - MO Center= -8.9D-02, 1.5D-01, -2.0D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.070755 1 C pz 7 0.788387 1 C px - 5 -0.524741 1 C pz 37 -0.486163 6 Cl pz - 33 0.474776 6 Cl pz 36 -0.452543 6 Cl py - 32 0.432113 6 Cl py 3 -0.412721 1 C px - 19 -0.353190 3 H s 23 0.334100 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.461931D-01 - MO Center= -5.0D-02, 4.3D-01, 4.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.986086 1 C px 9 -0.769202 1 C pz - 3 -0.547411 1 C px 35 -0.508029 6 Cl px - 31 0.487652 6 Cl px 21 -0.453953 4 H s - 5 0.417415 1 C pz 37 0.386526 6 Cl pz - 23 0.383956 5 H s 33 -0.373710 6 Cl pz - - - center of mass - -------------- - x = 0.19501137 y = 0.23736661 z = 0.38611377 - - moments of inertia (a.u.) - ------------------ - 903.162888720199 95.571611590428 -1.913885472306 - 95.571611590428 35.610951376197 -30.308072822195 - -1.913885472306 -30.308072822195 905.276320151378 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.42 1.46 1.09 1.37 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.52 0.18 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.681381 0.000000 6.020741 - 1 0 1 0 0.942441 0.000000 9.377148 - 1 0 0 1 -1.026612 0.000000 12.229245 - - 2 2 0 0 -20.074466 0.000000 13.393451 - 2 1 1 0 2.366312 0.000000 -44.939452 - 2 1 0 1 -0.120993 0.000000 3.550082 - 2 0 2 0 -43.299000 0.000000 430.858520 - 2 0 1 1 -1.282348 0.000000 16.384399 - 2 0 0 2 -20.205741 0.000000 15.940159 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.350192 1.842671 -0.263297 0.018749 -0.039572 0.024152 - 2 F -0.169337 5.161426 0.880711 0.019673 0.035825 0.042429 - 3 H 0.572016 2.008453 1.349453 -0.039245 0.032132 -0.060096 - 4 H 0.674233 1.479320 -1.978832 -0.000947 -0.020029 -0.002234 - 5 H -2.229722 1.076124 -0.290608 0.003094 -0.019264 -0.004719 - 6 Cl 0.625258 -3.099741 0.400154 -0.001323 0.010909 0.000468 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66687880273162 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36011636 1.59677262 -0.33636760 2.000 - 2 -0.02624896 5.28123331 1.15599986 1.720 - 3 0.48143770 2.14434316 1.23253860 1.300 - 4 0.64810113 1.39023034 -2.06845340 1.300 - 5 -2.27874082 0.98923564 -0.37466167 1.300 - 6 0.65782383 -2.93356364 0.48852515 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 180 ) 180 - 2 ( 25, 424 ) 424 - 3 ( 8, 71 ) 71 - 4 ( 11, 151 ) 151 - 5 ( 14, 143 ) 143 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 107 - molecular surface = 90.568 angstrom**2 - molecular volume = 55.916 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 84.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 84.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.898D+04 #integrals = 1.758D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6347854591 2.21D-02 5.73D-03 82.6 - 2 -595.6348347049 9.58D-04 7.42D-04 82.7 - 3 -595.6348352782 1.59D-04 1.24D-04 82.8 - 4 -595.6348350747 2.83D-05 2.11D-05 82.9 - 5 -595.6348350854 2.81D-06 1.29D-06 82.9 - 6 -595.6348351191 4.31D-07 1.84D-07 83.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6348351191 - (electrostatic) solvation energy = 595.6348351191 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634835119097 - One-electron energy = -1000.572177315305 - Two-electron energy = 318.259856928381 - Nuclear repulsion energy = 80.206924937552 - COSMO energy = 6.470560330276 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0017 - 2 -25.9108 - 3 -11.2519 - 4 -10.3909 - 5 -7.8540 - 6 -7.8531 - 7 -7.8531 - 8 -1.3197 - 9 -0.9934 - 10 -0.9350 - 11 -0.6542 - 12 -0.6198 - 13 -0.4261 - 14 -0.4232 - 15 -0.4167 - 16 -0.3843 - 17 -0.3838 - 18 -0.3546 - 19 0.1238 - 20 0.3011 - 21 0.3483 - 22 0.4060 - 23 0.7385 - 24 0.8310 - 25 0.8388 - 26 0.9246 - 27 0.9390 - 28 0.9409 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.319678D+00 - MO Center= -1.4D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814132 2 F s 10 -0.251527 2 F s - 11 0.233477 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.933714D-01 - MO Center= 1.1D-01, -4.9D-01, 6.8D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.421141 6 Cl s 34 0.391303 6 Cl s - 6 0.387693 1 C s 26 -0.344833 6 Cl s - 2 0.151052 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.350438D-01 - MO Center= 5.2D-02, -2.0D-01, 2.6D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.464174 1 C s 34 -0.401123 6 Cl s - 30 -0.369335 6 Cl s 26 0.314089 6 Cl s - 2 0.183801 1 C s 1 -0.163140 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.541854D-01 - MO Center= -1.2D-01, 9.9D-01, -9.1D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.347731 1 C pz 19 0.253930 3 H s - 9 0.251946 1 C pz 3 0.193311 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.198075D-01 - MO Center= -2.8D-01, 7.5D-01, -3.7D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349478 1 C px 7 0.257916 1 C px - 21 0.233176 4 H s 23 -0.228823 5 H s - 5 -0.209615 1 C pz 22 0.163789 4 H s - 24 -0.161135 5 H s 9 -0.154921 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.260678D-01 - MO Center= 8.8D-02, 1.0D+00, 3.8D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.337991 2 F pz 32 0.319271 6 Cl py - 36 0.291233 6 Cl py 14 0.278394 2 F pz - 8 -0.220052 1 C py 17 0.211222 2 F py - 13 0.173449 2 F py 16 0.166236 2 F px - 28 -0.151426 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.232295D-01 - MO Center= -1.6D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536585 2 F px 12 0.440567 2 F px - 18 -0.319322 2 F pz 14 -0.262097 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.166961D-01 - MO Center= 1.7D-02, 2.2D+00, 5.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.362344 2 F py 18 -0.358892 2 F pz - 13 0.300816 2 F py 14 -0.295817 2 F pz - 16 -0.271196 2 F px 12 -0.223898 2 F px - 20 -0.183124 3 H s 6 0.175436 1 C s - 36 0.173156 6 Cl py 32 0.168037 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.842894D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.522255 6 Cl pz 33 0.512123 6 Cl pz - 29 -0.243242 6 Cl pz 35 0.222175 6 Cl px - 31 0.217397 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.838405D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.520085 6 Cl px 31 0.511136 6 Cl px - 27 -0.242616 6 Cl px 37 -0.228175 6 Cl pz - 33 -0.224301 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.545936D-01 - MO Center= 1.7D-01, 5.3D-01, 4.2D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.439006 6 Cl py 17 0.404948 2 F py - 32 -0.395891 6 Cl py 13 0.324186 2 F py - 28 0.189705 6 Cl py 18 0.169154 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.237535D-01 - MO Center= -1.5D-01, 8.9D-01, -9.5D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.684691 1 C py 4 0.430217 1 C py - 36 0.271658 6 Cl py 17 0.228758 2 F py - 32 0.180415 6 Cl py 7 -0.162437 1 C px - 13 0.155561 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.011260D-01 - MO Center= -4.0D-01, 6.2D-01, -5.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.132908 1 C s 22 -1.327093 4 H s - 24 -1.332854 5 H s 9 -0.432368 1 C pz - 20 -0.428663 3 H s 8 -0.273466 1 C py - 7 -0.215249 1 C px 1 -0.153441 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.483305D-01 - MO Center= -4.2D-01, 6.3D-01, -6.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.542466 4 H s 24 -1.532194 5 H s - 7 -1.225642 1 C px 9 0.723794 1 C pz - 3 -0.263508 1 C px 8 -0.163688 1 C py - 5 0.155273 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.059970D-01 - MO Center= 2.8D-01, 1.1D+00, 7.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.487241 3 H s 9 -1.345544 1 C pz - 6 -1.032703 1 C s 7 -0.735031 1 C px - 24 -0.558264 5 H s 22 -0.523450 4 H s - 8 -0.476226 1 C py 5 -0.197838 1 C pz - 15 -0.175738 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.384931D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743587 6 Cl s 34 -1.611311 6 Cl s - 26 -0.414412 6 Cl s 32 -0.318143 6 Cl py - 36 0.290305 6 Cl py 6 -0.268721 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.309943D-01 - MO Center= 1.3D-01, -8.4D-01, 6.8D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.923048 6 Cl pz 37 -0.817813 6 Cl pz - 9 -0.812655 1 C pz 31 0.342699 6 Cl px - 19 0.340674 3 H s 7 -0.335136 1 C px - 5 0.330968 1 C pz 32 0.306033 6 Cl py - 35 -0.303314 6 Cl px 20 0.289862 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.387577D-01 - MO Center= 2.5D-01, -8.9D-01, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.964457 6 Cl px 35 -0.864499 6 Cl px - 7 -0.675852 1 C px 33 -0.415934 6 Cl pz - 37 0.373933 6 Cl pz 3 0.298689 1 C px - 23 -0.294056 5 H s 27 -0.281751 6 Cl px - 21 0.264997 4 H s 9 0.262687 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.245808D-01 - MO Center= 2.2D-01, -1.1D+00, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.134614 6 Cl py 32 1.094581 6 Cl py - 34 -0.476097 6 Cl s 30 0.440887 6 Cl s - 8 -0.319431 1 C py 28 -0.310563 6 Cl py - 35 0.310824 6 Cl px 31 -0.302490 6 Cl px - 21 0.274561 4 H s 23 0.257259 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.390360D-01 - MO Center= 8.3D-02, 2.5D-01, -7.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.307635 1 C px 3 -0.688605 1 C px - 35 -0.682805 6 Cl px 31 0.634259 6 Cl px - 23 0.478703 5 H s 8 0.239440 1 C py - 21 -0.228764 4 H s 36 -0.197403 6 Cl py - 19 -0.195524 3 H s 24 0.186039 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.409494D-01 - MO Center= -1.8D-01, 1.1D-01, -4.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.370525 1 C pz 37 -0.722492 6 Cl pz - 5 -0.691329 1 C pz 33 0.676324 6 Cl pz - 21 0.405339 4 H s 19 -0.342605 3 H s - 20 -0.222377 3 H s 22 0.198620 4 H s - 29 -0.189252 6 Cl pz - - - center of mass - -------------- - x = 0.24677323 y = 0.31123191 z = 0.48975932 - - moments of inertia (a.u.) - ------------------ - 886.836509732044 82.637835235883 -3.884036468245 - 82.637835235883 42.917918533863 -48.303291756054 - -3.884036468245 -48.303291756054 880.699237143668 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.44 1.12 1.37 - 2 F 9 9.69 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.67 0.50 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.784446 0.000000 7.636864 - 1 0 1 0 -0.296455 0.000000 11.764963 - 1 0 0 1 -1.489057 0.000000 15.480144 - - 2 2 0 0 -19.773882 0.000000 13.985228 - 2 1 1 0 1.724612 0.000000 -37.824677 - 2 1 0 1 -0.245650 0.000000 6.023454 - 2 0 2 0 -46.294528 0.000000 420.128985 - 2 0 1 1 -3.181501 0.000000 26.757026 - 2 0 0 2 -20.544167 0.000000 22.701068 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.360116 1.596773 -0.336368 0.018666 0.017188 0.036880 - 2 F -0.026249 5.281233 1.156000 0.011234 0.013386 0.023035 - 3 H 0.481438 2.144343 1.232539 -0.035164 -0.003549 -0.062062 - 4 H 0.648101 1.390230 -2.068453 -0.001561 -0.015077 0.003124 - 5 H -2.278741 0.989236 -0.374662 0.006793 -0.014468 -0.002376 - 6 Cl 0.657824 -2.933564 0.488525 0.000032 0.002521 0.001398 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63483511909669 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36653636 1.37473548 -0.39773098 2.000 - 2 0.12433598 5.37657302 1.43899787 1.720 - 3 0.37702654 2.27375430 1.09094284 1.300 - 4 0.61583523 1.29412754 -2.15278677 1.300 - 5 -2.31854696 0.89786979 -0.46241537 1.300 - 6 0.69014209 -2.74880870 0.58057337 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 180 ) 180 - 2 ( 26, 444 ) 444 - 3 ( 7, 42 ) 42 - 4 ( 13, 155 ) 155 - 5 ( 14, 147 ) 147 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.538 angstrom**2 - molecular volume = 55.941 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 85.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 85.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.774D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6315928596 3.50D-02 1.13D-02 83.6 - 2 -595.6317294550 2.16D-03 1.26D-03 83.7 - 3 -595.6317320388 4.24D-04 2.93D-04 83.8 - 4 -595.6317322088 8.41D-05 5.97D-05 83.9 - 5 -595.6317325365 1.65D-05 1.14D-05 84.0 - 6 -595.6317326123 2.10D-06 1.29D-06 84.0 - 7 -595.6317325666 6.28D-07 2.66D-07 84.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6317325666 - (electrostatic) solvation energy = 595.6317325666 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.631732566612 - One-electron energy = -1001.660094359501 - Two-electron energy = 318.833518863842 - Nuclear repulsion energy = 80.771327866555 - COSMO energy = 6.423515062492 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0305 - 2 -25.8464 - 3 -11.2425 - 4 -10.4200 - 5 -7.8833 - 6 -7.8817 - 7 -7.8817 - 8 -1.2706 - 9 -1.0198 - 10 -0.9327 - 11 -0.6421 - 12 -0.6186 - 13 -0.4290 - 14 -0.4050 - 15 -0.4037 - 16 -0.3757 - 17 -0.3711 - 18 -0.3422 - 19 0.1172 - 20 0.3019 - 21 0.3474 - 22 0.4472 - 23 0.7344 - 24 0.8162 - 25 0.8251 - 26 0.9080 - 27 0.9407 - 28 0.9477 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.270571D+00 - MO Center= 6.6D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820173 2 F s 10 -0.251901 2 F s - 11 0.230195 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.019798D+00 - MO Center= 1.8D-01, -7.4D-01, 1.3D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.471547 6 Cl s 34 0.423265 6 Cl s - 26 -0.382673 6 Cl s 6 0.340315 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.326947D-01 - MO Center= -2.5D-02, 7.3D-02, -5.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.527168 1 C s 34 -0.353057 6 Cl s - 30 -0.317088 6 Cl s 26 0.269043 6 Cl s - 2 0.198041 1 C s 1 -0.180025 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.420645D-01 - MO Center= -1.2D-01, 9.0D-01, -3.7D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.340447 1 C pz 9 0.260437 1 C pz - 19 0.252345 3 H s 3 0.182145 1 C px - 4 0.155337 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.185664D-01 - MO Center= -2.9D-01, 6.4D-01, -4.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.348170 1 C px 7 0.258445 1 C px - 21 0.232039 4 H s 23 -0.228318 5 H s - 5 -0.206473 1 C pz 22 0.164761 4 H s - 24 -0.161595 5 H s 9 -0.153835 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.289747D-01 - MO Center= 2.4D-01, -6.0D-01, 2.7D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.465659 6 Cl py 36 0.435768 6 Cl py - 28 -0.221575 6 Cl py 8 -0.177469 1 C py - 17 0.161909 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.050381D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.496897 6 Cl pz 37 0.486754 6 Cl pz - 31 0.259982 6 Cl px 35 0.254763 6 Cl px - 29 -0.234068 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.037366D-01 - MO Center= 3.6D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.500168 6 Cl px 35 0.489902 6 Cl px - 33 -0.273186 6 Cl pz 37 -0.267548 6 Cl pz - 27 -0.235418 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.757275D-01 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.549029 2 F px 12 0.440141 2 F px - 18 -0.317480 2 F pz 14 -0.254526 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.710745D-01 - MO Center= 7.1D-02, 2.7D+00, 7.4D-01, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.490737 2 F pz 14 0.391878 2 F pz - 16 0.314409 2 F px 12 0.252562 2 F px - 20 0.241398 3 H s 17 -0.212888 2 F py - 6 -0.187472 1 C s 13 -0.180284 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.422171D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.529174 2 F py 13 0.425553 2 F py - 36 -0.255072 6 Cl py 32 -0.218568 6 Cl py - 6 0.212441 1 C s 18 0.210599 2 F pz - 14 0.166191 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.171598D-01 - MO Center= -1.0D-01, 4.5D-01, -1.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.738149 1 C py 4 0.407198 1 C py - 36 0.405892 6 Cl py 32 0.233712 6 Cl py - 7 -0.181297 1 C px 6 -0.164299 1 C s - 34 0.160305 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.019498D-01 - MO Center= -4.3D-01, 5.7D-01, -6.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.088386 1 C s 22 -1.367648 4 H s - 24 -1.349837 5 H s 9 -0.548636 1 C pz - 20 -0.292758 3 H s 7 -0.284533 1 C px - 8 -0.158959 1 C py 1 -0.150278 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.473861D-01 - MO Center= -4.6D-01, 5.8D-01, -6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.553623 5 H s 22 1.537346 4 H s - 7 -1.249025 1 C px 9 0.722095 1 C pz - 3 -0.257785 1 C px 8 -0.167235 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.472219D-01 - MO Center= 2.5D-01, 1.2D+00, 6.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.549359 3 H s 9 -1.280507 1 C pz - 6 -1.176983 1 C s 8 -0.691204 1 C py - 7 -0.659033 1 C px 24 -0.467103 5 H s - 22 -0.442669 4 H s 15 -0.302852 2 F s - 17 0.268103 2 F py 5 -0.189182 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.344365D-01 - MO Center= 4.5D-01, -1.7D+00, 3.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.725759 6 Cl s 34 -1.624442 6 Cl s - 26 -0.403727 6 Cl s 32 -0.385654 6 Cl py - 36 0.321786 6 Cl py 6 -0.231748 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.161822D-01 - MO Center= 2.0D-01, -9.0D-01, 1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.911835 6 Cl pz 37 -0.799728 6 Cl pz - 9 -0.620816 1 C pz 32 0.394754 6 Cl py - 31 0.381351 6 Cl px 36 -0.370400 6 Cl py - 35 -0.330875 6 Cl px 19 0.324953 3 H s - 8 -0.305787 1 C py 5 0.286446 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.251283D-01 - MO Center= 2.7D-01, -9.6D-01, 2.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972000 6 Cl px 35 -0.870485 6 Cl px - 7 -0.551826 1 C px 33 -0.474446 6 Cl pz - 37 0.427342 6 Cl pz 27 -0.283269 6 Cl px - 3 0.263443 1 C px 9 0.260625 1 C pz - 23 -0.260965 5 H s 21 0.250895 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.080173D-01 - MO Center= 1.4D-01, -7.3D-01, 7.8D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.193294 6 Cl py 32 -0.992116 6 Cl py - 34 0.784777 6 Cl s 8 0.641016 1 C py - 30 -0.633621 6 Cl s 35 -0.365903 6 Cl px - 37 -0.333359 6 Cl pz 31 0.315772 6 Cl px - 33 0.290966 6 Cl pz 21 -0.282027 4 H s - - Vector 27 Occ=0.000000D+00 E= 9.407019D-01 - MO Center= 2.1D-02, 2.9D-01, 1.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.251167 1 C px 3 -0.643726 1 C px - 35 -0.625885 6 Cl px 9 -0.533992 1 C pz - 31 0.530141 6 Cl px 23 0.455998 5 H s - 21 -0.392759 4 H s 37 0.283122 6 Cl pz - 5 0.278590 1 C pz 33 -0.240918 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.477057D-01 - MO Center= -1.3D-01, 6.1D-02, -1.6D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.309137 1 C pz 37 -0.669992 6 Cl pz - 5 -0.661488 1 C pz 33 0.575102 6 Cl pz - 7 0.533928 1 C px 19 -0.424072 3 H s - 8 0.398739 1 C py 3 -0.286747 1 C px - 20 -0.277808 3 H s 21 0.275345 4 H s - - - center of mass - -------------- - x = 0.30092690 y = 0.39166319 z = 0.59909041 - - moments of inertia (a.u.) - ------------------ - 867.575819161886 68.246781786359 -6.880929482106 - 68.246781786359 52.606683050489 -67.706348839644 - -6.880929482106 -67.706348839644 851.483200047597 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.43 1.99 0.43 1.45 1.16 1.39 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.48 0.18 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.69 2.00 1.96 5.91 1.07 2.94 0.95 2.86 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.851843 0.000000 9.326536 - 1 0 1 0 -1.612224 0.000000 14.373574 - 1 0 0 1 -1.889083 0.000000 18.910083 - - 2 2 0 0 -19.602396 0.000000 14.939324 - 2 1 1 0 0.686891 0.000000 -29.684514 - 2 1 0 1 -0.449599 0.000000 9.454182 - 2 0 2 0 -48.011230 0.000000 407.609255 - 2 0 1 1 -5.415095 0.000000 38.500564 - 2 0 0 2 -21.252099 0.000000 31.354161 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.366536 1.374735 -0.397731 0.012351 0.059799 0.035700 - 2 F 0.124336 5.376573 1.438998 0.002139 0.003229 0.005334 - 3 H 0.377027 2.273754 1.090943 -0.023411 -0.033662 -0.049537 - 4 H 0.615835 1.294128 -2.152787 -0.000599 -0.008941 0.004520 - 5 H -2.318547 0.897870 -0.462415 0.007462 -0.009524 0.001591 - 6 Cl 0.690142 -2.748809 0.580573 0.002058 -0.010902 0.002392 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63173256661219 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38483406 1.20623708 -0.46420679 2.000 - 2 0.29061903 5.45923574 1.74704529 1.720 - 3 0.26722265 2.37212634 0.93225906 1.300 - 4 0.57576383 1.18368822 -2.24140854 1.300 - 5 -2.35912245 0.79664100 -0.56962049 1.300 - 6 0.73260752 -2.54967695 0.69351243 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 181 ) 181 - 2 ( 28, 463 ) 463 - 3 ( 5, 27 ) 27 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 462 ) 462 - number of -cosmo- surface points = 110 - molecular surface = 90.416 angstrom**2 - molecular volume = 55.793 angstrom**3 - G(cav/disp) = 1.312 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 86.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 86.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.879D+04 #integrals = 1.768D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6398242851 4.07D-02 1.42D-02 84.7 - 2 -595.6399934116 2.42D-03 1.93D-03 84.8 - 3 -595.6399967064 5.23D-04 4.40D-04 84.9 - 4 -595.6399972665 1.12D-04 9.47D-05 85.0 - 5 -595.6399975390 2.23D-05 1.87D-05 85.1 - 6 -595.6399974787 5.50D-06 4.52D-06 85.1 - 7 -595.6399975035 7.78D-07 4.09D-07 85.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6399975035 - (electrostatic) solvation energy = 595.6399975035 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.639997503493 - One-electron energy = -1002.931032441722 - Two-electron energy = 319.419742516868 - Nuclear repulsion energy = 81.462671463572 - COSMO energy = 6.408620957789 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0535 - 2 -25.8202 - 3 -11.2289 - 4 -10.4439 - 5 -7.9074 - 6 -7.9051 - 7 -7.9051 - 8 -1.2479 - 9 -1.0453 - 10 -0.9247 - 11 -0.6251 - 12 -0.6093 - 13 -0.4481 - 14 -0.4208 - 15 -0.4190 - 16 -0.3552 - 17 -0.3533 - 18 -0.3330 - 19 0.1294 - 20 0.3046 - 21 0.3465 - 22 0.4846 - 23 0.7314 - 24 0.8097 - 25 0.8173 - 26 0.8858 - 27 0.9449 - 28 0.9549 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.247922D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.822629 2 F s 10 -0.252343 2 F s - 11 0.229581 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.045337D+00 - MO Center= 2.2D-01, -8.0D-01, 1.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.495311 6 Cl s 34 0.428562 6 Cl s - 26 -0.398777 6 Cl s 6 0.319750 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.246624D-01 - MO Center= -7.0D-02, 1.6D-01, -1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.565845 1 C s 34 -0.331903 6 Cl s - 30 -0.292521 6 Cl s 26 0.246286 6 Cl s - 2 0.195513 1 C s 1 -0.185988 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.250537D-01 - MO Center= -1.4D-01, 8.2D-01, -6.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317200 1 C pz 9 0.259016 1 C pz - 19 0.247385 3 H s 4 0.188834 1 C py - 3 0.175533 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.093228D-01 - MO Center= -2.9D-01, 5.4D-01, -4.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.336223 1 C px 7 0.256943 1 C px - 21 0.231112 4 H s 23 -0.220357 5 H s - 5 -0.209297 1 C pz 22 0.169346 4 H s - 24 -0.162542 5 H s 9 -0.161134 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.480525D-01 - MO Center= 2.5D-01, -8.0D-01, 2.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.475727 6 Cl py 36 0.423338 6 Cl py - 28 -0.225736 6 Cl py 8 -0.182324 1 C py - 4 -0.153035 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.208218D-01 - MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.488195 6 Cl pz 37 0.462507 6 Cl pz - 31 0.269377 6 Cl px 35 0.255392 6 Cl px - 29 -0.228313 6 Cl pz 32 0.153591 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.189571D-01 - MO Center= 3.7D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.498646 6 Cl px 35 0.472764 6 Cl px - 33 -0.292712 6 Cl pz 37 -0.277327 6 Cl pz - 27 -0.232961 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.552209D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.564056 2 F px 12 0.448412 2 F px - 18 -0.300492 2 F pz 14 -0.239069 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.533147D-01 - MO Center= 1.6D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.527778 2 F pz 14 0.416989 2 F pz - 16 0.305207 2 F px 12 0.242172 2 F px - 17 -0.187237 2 F py 13 -0.156484 2 F py - 20 0.152892 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.330233D-01 - MO Center= 1.5D-01, 2.5D+00, 8.3D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.552937 2 F py 13 0.450022 2 F py - 6 0.294634 1 C s 20 -0.268598 3 H s - 18 0.195347 2 F pz 9 0.189349 1 C pz - 14 0.157842 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.294443D-01 - MO Center= -5.5D-02, 1.6D-01, -8.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.774982 1 C py 36 0.523687 6 Cl py - 6 -0.371315 1 C s 4 0.367254 1 C py - 32 0.263745 6 Cl py 34 0.263627 6 Cl s - 7 -0.215154 1 C px 9 -0.202859 1 C pz - 37 -0.156714 6 Cl pz 35 -0.152103 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.045604D-01 - MO Center= -4.8D-01, 5.1D-01, -7.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.039701 1 C s 24 -1.382943 5 H s - 22 -1.358470 4 H s 9 -0.621332 1 C pz - 7 -0.353215 1 C px 20 -0.210426 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.464535D-01 - MO Center= -4.5D-01, 5.2D-01, -7.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.542148 4 H s 24 -1.519233 5 H s - 7 -1.248196 1 C px 9 0.723757 1 C pz - 3 -0.252223 1 C px 8 -0.161631 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.845584D-01 - MO Center= 1.8D-01, 1.2D+00, 5.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.498545 3 H s 6 -1.206811 1 C s - 9 -1.172856 1 C pz 8 -0.860189 1 C py - 7 -0.568859 1 C px 24 -0.394085 5 H s - 22 -0.371421 4 H s 15 -0.346314 2 F s - 17 0.324711 2 F py 5 -0.185072 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.313702D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.706984 6 Cl s 34 -1.644353 6 Cl s - 32 -0.428666 6 Cl py 26 -0.392722 6 Cl s - 36 0.325507 6 Cl py 6 -0.210981 1 C s - 8 -0.157967 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.097190D-01 - MO Center= 2.7D-01, -9.4D-01, 2.6D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.904053 6 Cl pz 37 -0.792929 6 Cl pz - 32 0.497377 6 Cl py 36 -0.487387 6 Cl py - 9 -0.433837 1 C pz 31 0.394586 6 Cl px - 35 -0.339081 6 Cl px 8 -0.322038 1 C py - 19 0.297860 3 H s 29 -0.263415 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.173307D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.993414 6 Cl px 35 -0.898336 6 Cl px - 33 -0.513960 6 Cl pz 37 0.467387 6 Cl pz - 7 -0.416182 1 C px 27 -0.288273 6 Cl px - 23 -0.231094 5 H s 21 0.226097 4 H s - 3 0.220674 1 C px 9 0.213787 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.858189D-01 - MO Center= 1.4D-01, -6.2D-01, 8.6D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.208870 6 Cl py 34 1.021740 6 Cl s - 32 -0.881331 6 Cl py 8 0.851253 1 C py - 30 -0.745341 6 Cl s 37 -0.509997 6 Cl pz - 35 -0.449212 6 Cl px 33 0.405041 6 Cl pz - 31 0.348982 6 Cl px 4 -0.345988 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.449283D-01 - MO Center= -2.9D-02, 3.4D-01, -5.7D-03, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.237438 1 C px 9 -0.663237 1 C pz - 3 -0.638710 1 C px 35 -0.583361 6 Cl px - 23 0.456061 5 H s 31 0.444158 6 Cl px - 21 -0.439218 4 H s 5 0.345210 1 C pz - 37 0.321899 6 Cl pz 33 -0.247657 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.548522D-01 - MO Center= -1.3D-01, 1.2D-01, -2.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.280568 1 C pz 5 -0.655409 1 C pz - 7 0.635297 1 C px 37 -0.578336 6 Cl pz - 8 0.530431 1 C py 33 0.443693 6 Cl pz - 19 -0.431868 3 H s 3 -0.336058 1 C px - 36 -0.323636 6 Cl py 20 -0.281879 3 H s - - - center of mass - -------------- - x = 0.36227668 y = 0.48439601 z = 0.72442266 - - moments of inertia (a.u.) - ------------------ - 849.987709826506 53.422346046127 -11.755119233834 - 53.422346046127 66.561822978729 -87.533624147237 - -11.755119233834 -87.533624147237 821.646791213426 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.55 1.99 0.41 1.48 1.20 1.47 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.53 2.00 1.96 5.91 1.09 2.95 0.93 2.70 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.911004 0.000000 11.244759 - 1 0 1 0 -2.546339 0.000000 17.378492 - 1 0 0 1 -2.199771 0.000000 22.849108 - - 2 2 0 0 -19.608041 0.000000 16.741223 - 2 1 1 0 -0.399052 0.000000 -20.824662 - 2 1 0 1 -0.758005 0.000000 14.581011 - 2 0 2 0 -48.352096 0.000000 395.136572 - 2 0 1 1 -7.389323 0.000000 51.522697 - 2 0 0 2 -22.196271 0.000000 43.156231 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.384834 1.206237 -0.464207 0.007667 0.062387 0.028007 - 2 F 0.290619 5.459236 1.747045 -0.001055 0.004359 -0.000225 - 3 H 0.267223 2.372126 0.932259 -0.013723 -0.040886 -0.035088 - 4 H 0.575764 1.183688 -2.241409 0.000380 -0.005058 0.002941 - 5 H -2.359122 0.796641 -0.569620 0.003693 -0.005698 0.001315 - 6 Cl 0.732608 -2.549677 0.693512 0.003037 -0.015105 0.003049 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.63999750349342 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41792420 1.09348319 -0.55019732 2.000 - 2 0.45807103 5.53994443 2.05881200 1.720 - 3 0.15839622 2.43962920 0.77078767 1.300 - 4 0.53415910 1.06988501 -2.33244694 1.300 - 5 -2.39196890 0.68291978 -0.67228102 1.300 - 6 0.78152326 -2.35761018 0.82290657 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 188 ) 188 - 2 ( 28, 480 ) 480 - 3 ( 2, 2 ) 2 - 4 ( 14, 161 ) 161 - 5 ( 14, 151 ) 151 - 6 ( 26, 454 ) 454 - number of -cosmo- surface points = 107 - molecular surface = 90.529 angstrom**2 - molecular volume = 55.944 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 87.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 87.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.844D+04 #integrals = 1.754D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6477424765 2.57D-02 9.45D-03 85.8 - 2 -595.6478090899 1.46D-03 1.21D-03 85.9 - 3 -595.6478114298 3.12D-04 2.71D-04 86.0 - 4 -595.6478121295 6.48D-05 5.61D-05 86.1 - 5 -595.6478120761 1.15D-05 9.49D-06 86.1 - 6 -595.6478120378 1.41D-06 9.20D-07 86.2 - 7 -595.6478121279 5.49D-07 3.66D-07 86.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6478121279 - (electrostatic) solvation energy = 595.6478121279 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.647812127924 - One-electron energy = -1003.547683523286 - Two-electron energy = 319.656061803788 - Nuclear repulsion energy = 81.811173349129 - COSMO energy = 6.432636242446 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0663 - 2 -25.8136 - 3 -11.2236 - 4 -10.4577 - 5 -7.9213 - 6 -7.9185 - 7 -7.9185 - 8 -1.2401 - 9 -1.0646 - 10 -0.9198 - 11 -0.6161 - 12 -0.6069 - 13 -0.4649 - 14 -0.4291 - 15 -0.4271 - 16 -0.3495 - 17 -0.3489 - 18 -0.3314 - 19 0.1432 - 20 0.3067 - 21 0.3457 - 22 0.4854 - 23 0.7301 - 24 0.8085 - 25 0.8134 - 26 0.8731 - 27 0.9454 - 28 0.9582 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.240147D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.825017 2 F s 10 -0.252813 2 F s - 11 0.229768 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.064616D+00 - MO Center= 2.3D-01, -7.5D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.500689 6 Cl s 34 0.419326 6 Cl s - 26 -0.400819 6 Cl s 6 0.321005 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.198227D-01 - MO Center= -8.8D-02, 1.6D-01, -1.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.577991 1 C s 34 -0.333092 6 Cl s - 30 -0.291851 6 Cl s 26 0.243590 6 Cl s - 2 0.189587 1 C s 1 -0.185875 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.160651D-01 - MO Center= -1.6D-01, 7.4D-01, -1.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.299291 1 C pz 9 0.251923 1 C pz - 19 0.244204 3 H s 4 0.212912 1 C py - 8 0.178781 1 C py 3 0.161728 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.068816D-01 - MO Center= -2.9D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.331333 1 C px 7 0.259906 1 C px - 21 0.227131 4 H s 23 -0.215816 5 H s - 5 -0.205523 1 C pz 22 0.166183 4 H s - 9 -0.162572 1 C pz 24 -0.159454 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.648925D-01 - MO Center= 2.5D-01, -7.6D-01, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.457257 6 Cl py 36 0.383725 6 Cl py - 28 -0.216287 6 Cl py 8 -0.191894 1 C py - 4 -0.172297 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.290587D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.469309 6 Cl pz 37 0.435965 6 Cl pz - 31 0.260726 6 Cl px 35 0.242530 6 Cl px - 32 0.223482 6 Cl py 29 -0.218445 6 Cl pz - 36 0.208107 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.271330D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.497252 6 Cl px 35 0.463115 6 Cl px - 33 -0.300945 6 Cl pz 37 -0.279870 6 Cl pz - 27 -0.231271 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.494906D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.636452 2 F px 12 0.504933 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.489035D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.586601 2 F pz 14 0.464354 2 F pz - 17 -0.251459 2 F py 13 -0.202524 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.313697D-01 - MO Center= 2.2D-01, 2.7D+00, 9.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.539466 2 F py 13 0.440546 2 F py - 20 -0.323997 3 H s 6 0.313735 1 C s - 18 0.229973 2 F pz 14 0.188266 2 F pz - 9 0.185227 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.431749D-01 - MO Center= -2.5D-02, 1.4D-02, -6.8D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.778999 1 C py 36 0.595275 6 Cl py - 6 -0.544913 1 C s 34 0.354509 6 Cl s - 4 0.331979 1 C py 9 -0.278765 1 C pz - 32 0.270212 6 Cl py 7 -0.259148 1 C px - 37 -0.232147 6 Cl pz 35 -0.202924 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.066847D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.020941 1 C s 24 -1.395438 5 H s - 22 -1.354994 4 H s 9 -0.652796 1 C pz - 7 -0.380419 1 C px 20 -0.186956 3 H s - 30 0.162866 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.457178D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.547337 4 H s 24 -1.509962 5 H s - 7 -1.253476 1 C px 9 0.726758 1 C pz - 3 -0.247875 1 C px 8 -0.164484 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.853638D-01 - MO Center= 1.0D-01, 1.2D+00, 4.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.334939 3 H s 6 -1.109997 1 C s - 9 -1.056190 1 C pz 8 -0.917340 1 C py - 7 -0.484592 1 C px 24 -0.359957 5 H s - 22 -0.348345 4 H s 15 -0.306386 2 F s - 17 0.303148 2 F py 5 -0.182622 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.301184D-01 - MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.695255 6 Cl s 34 -1.665649 6 Cl s - 32 -0.440461 6 Cl py 26 -0.385299 6 Cl s - 36 0.309450 6 Cl py 8 -0.195371 1 C py - 6 -0.189687 1 C s 33 0.185000 6 Cl pz - 31 0.159886 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.085234D-01 - MO Center= 3.2D-01, -9.4D-01, 3.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.888210 6 Cl pz 37 -0.783972 6 Cl pz - 32 0.589057 6 Cl py 36 -0.579869 6 Cl py - 31 0.387373 6 Cl px 35 -0.333981 6 Cl px - 9 -0.315340 1 C pz 8 -0.303979 1 C py - 19 0.272095 3 H s 29 -0.257748 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.133970D-01 - MO Center= 3.4D-01, -9.9D-01, 3.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.005070 6 Cl px 35 -0.916538 6 Cl px - 33 -0.533757 6 Cl pz 37 0.489482 6 Cl pz - 7 -0.339509 1 C px 27 -0.290736 6 Cl px - 23 -0.213352 5 H s 21 0.211462 4 H s - 3 0.194184 1 C px 9 0.183429 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.731408D-01 - MO Center= 1.6D-01, -6.1D-01, 1.4D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.216317 6 Cl py 34 1.177498 6 Cl s - 8 0.926596 1 C py 32 -0.822749 6 Cl py - 30 -0.808217 6 Cl s 37 -0.637329 6 Cl pz - 35 -0.520795 6 Cl px 33 0.469299 6 Cl pz - 31 0.376693 6 Cl px 4 -0.351090 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.454155D-01 - MO Center= -5.4D-02, 3.6D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.264059 1 C px 9 -0.671186 1 C pz - 3 -0.653691 1 C px 35 -0.574129 6 Cl px - 23 0.468646 5 H s 21 -0.448613 4 H s - 31 0.401710 6 Cl px 5 0.345388 1 C pz - 37 0.312767 6 Cl pz 33 -0.221190 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.582343D-01 - MO Center= -1.6D-01, 1.4D-01, -2.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.277076 1 C pz 5 -0.655156 1 C pz - 8 0.654074 1 C py 7 0.600644 1 C px - 37 -0.524022 6 Cl pz 19 -0.448348 3 H s - 36 -0.386496 6 Cl py 33 0.363355 6 Cl pz - 3 -0.316340 1 C px 21 0.286940 4 H s - - - center of mass - -------------- - x = 0.42474962 y = 0.58202319 z = 0.85571563 - - moments of inertia (a.u.) - ------------------ - 839.907675095493 39.439335730508 -18.577880064592 - 39.439335730508 84.932955125553 -106.184621890019 - -18.577880064592 -106.184621890019 797.120577360219 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.63 1.99 0.39 1.50 1.22 1.52 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.45 0.22 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.42 2.00 1.96 5.91 1.10 2.96 0.91 2.59 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.016571 0.000000 13.201576 - 1 0 1 0 -3.144173 0.000000 20.533460 - 1 0 0 1 -2.519709 0.000000 26.983595 - - 2 2 0 0 -19.680062 0.000000 19.351592 - 2 1 1 0 -1.393492 0.000000 -11.901334 - 2 1 0 1 -1.160844 0.000000 21.284702 - 2 0 2 0 -48.657852 0.000000 385.447454 - 2 0 1 1 -9.194415 0.000000 64.985840 - 2 0 0 2 -23.267229 0.000000 57.963027 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.417924 1.093483 -0.550197 0.001800 0.045694 0.012299 - 2 F 0.458071 5.539944 2.058812 -0.000528 0.008572 0.000919 - 3 H 0.158396 2.439629 0.770788 -0.006711 -0.033364 -0.020868 - 4 H 0.534159 1.069885 -2.332447 0.000077 -0.003598 0.003279 - 5 H -2.391969 0.682920 -0.672281 0.003772 -0.004303 0.001530 - 6 Cl 0.781523 -2.357610 0.822907 0.001590 -0.013001 0.002841 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64781212792366 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45265524 0.98702868 -0.63116325 2.000 - 2 0.62134795 5.62605312 2.36418504 1.720 - 3 0.05856106 2.48978895 0.61254914 1.300 - 4 0.49116559 0.95801802 -2.42643044 1.300 - 5 -2.43392891 0.57713882 -0.77220176 1.300 - 6 0.83776607 -2.16977616 0.95064223 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 195 ) 195 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 448 ) 448 - number of -cosmo- surface points = 106 - molecular surface = 91.945 angstrom**2 - molecular volume = 56.724 angstrom**3 - G(cav/disp) = 1.320 kcal/mol ...... end of -cosmo- initialization ...... @@ -39978,290 +32826,277 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.803D+04 #integrals = 1.726D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6502874145 1.39D-02 5.15D-03 86.9 - 2 -595.6503076381 6.49D-04 5.46D-04 87.0 - 3 -595.6503087999 1.34D-04 1.15D-04 87.1 - 4 -595.6503091639 2.65D-05 2.24D-05 87.1 - 5 -595.6503093876 9.06D-07 7.13D-07 87.2 + 1 -595.7134293796 6.74D-07 2.73D-07 88.5 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6503093876 - (electrostatic) solvation energy = 595.6503093876 (******** kcal/mol) + sol phase energy = -595.7134293796 + (electrostatic) solvation energy = 595.7134293796 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.650309387601 - One-electron energy = -1003.676882674719 - Two-electron energy = 319.680190235659 - Nuclear repulsion energy = 81.935277285497 - COSMO energy = 6.411105765962 + Total SCF energy = -595.713429379610 + One-electron energy = -1000.809536979478 + Two-electron energy = 318.025851837412 + Nuclear repulsion energy = 80.463156829093 + COSMO energy = 6.607098933363 - Time for solution = 0.4s + Time for solution = 0.0s Final eigenvalues ----------------- 1 - 1 -104.0750 - 2 -25.8059 - 3 -11.2230 - 4 -10.4674 - 5 -7.9311 - 6 -7.9279 - 7 -7.9279 - 8 -1.2316 - 9 -1.0810 - 10 -0.9151 - 11 -0.6084 - 12 -0.6052 - 13 -0.4811 - 14 -0.4337 - 15 -0.4324 - 16 -0.3425 - 17 -0.3423 - 18 -0.3268 - 19 0.1579 - 20 0.3073 - 21 0.3432 - 22 0.4590 - 23 0.7295 - 24 0.8084 - 25 0.8102 - 26 0.8655 - 27 0.9490 - 28 0.9632 + 1 -103.9783 + 2 -26.0594 + 3 -11.2304 + 4 -10.3673 + 5 -7.8302 + 6 -7.8301 + 7 -7.8300 + 8 -1.4518 + 9 -0.9606 + 10 -0.9316 + 11 -0.6468 + 12 -0.6112 + 13 -0.5389 + 14 -0.5132 + 15 -0.4998 + 16 -0.3683 + 17 -0.3680 + 18 -0.3631 + 19 0.2335 + 20 0.3093 + 21 0.3581 + 22 0.3788 + 23 0.7354 + 24 0.8569 + 25 0.8614 + 26 0.8903 + 27 0.9363 + 28 0.9513 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.231639D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.451839D+00 + MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.828680 2 F s 10 -0.253300 2 F s - 11 0.229628 2 F s + 15 0.790488 2 F s 10 -0.248633 2 F s + 11 0.237494 2 F s - Vector 9 Occ=2.000000D+00 E=-1.080997D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-9.605508D-01 + MO Center= 1.0D-01, -4.8D-01, 6.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.503745 6 Cl s 34 0.408684 6 Cl s - 26 -0.401258 6 Cl s 6 0.322253 1 C s + 30 0.409322 6 Cl s 34 0.405786 6 Cl s + 6 0.383885 1 C s 26 -0.340921 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.150871D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.315586D-01 + MO Center= 6.6D-02, -2.0D-01, 5.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.583984 1 C s 34 -0.337412 6 Cl s - 30 -0.292820 6 Cl s 26 0.242837 6 Cl s - 1 -0.184882 1 C s 2 0.184553 1 C s + 6 0.447132 1 C s 34 -0.394385 6 Cl s + 30 -0.373532 6 Cl s 26 0.316550 6 Cl s + 2 0.165598 1 C s 15 -0.161986 2 F s + 1 -0.154734 1 C s - Vector 11 Occ=2.000000D+00 E=-6.084063D-01 - MO Center= -1.8D-01, 6.5D-01, -1.4D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.468018D-01 + MO Center= -1.4D-01, 1.4D+00, 5.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.276611 1 C pz 9 0.239056 1 C pz - 19 0.239014 3 H s 4 0.229817 1 C py - 8 0.200875 1 C py 3 0.159689 1 C px + 5 0.299810 1 C pz 9 0.221934 1 C pz + 19 0.209595 3 H s 17 -0.180549 2 F py + 3 0.168812 1 C px 18 0.164833 2 F pz + 13 -0.159265 2 F py 14 0.153151 2 F pz - Vector 12 Occ=2.000000D+00 E=-6.051579D-01 - MO Center= -2.8D-01, 3.8D-01, -5.0D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.112354D-01 + MO Center= -2.3D-01, 1.4D+00, -1.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.322304 1 C px 7 0.259696 1 C px - 21 0.225350 4 H s 5 -0.209857 1 C pz - 23 -0.207085 5 H s 9 -0.171038 1 C pz - 22 0.164282 4 H s 24 -0.152864 5 H s + 3 0.284805 1 C px 7 0.259703 1 C px + 16 0.253835 2 F px 12 0.232707 2 F px + 21 0.182528 4 H s 23 -0.179972 5 H s + 5 -0.169826 1 C pz 9 -0.154739 1 C pz + 18 -0.150998 2 F pz - Vector 13 Occ=2.000000D+00 E=-4.810976D-01 - MO Center= 2.5D-01, -6.8D-01, 2.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-5.389105D-01 + MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.425014 6 Cl py 36 0.334461 6 Cl py - 8 -0.200198 1 C py 28 -0.200409 6 Cl py - 33 -0.190814 6 Cl pz 4 -0.186529 1 C py - 31 -0.160087 6 Cl px + 18 0.404741 2 F pz 14 0.347253 2 F pz + 17 0.297259 2 F py 13 0.248582 2 F py + 16 0.189897 2 F px 4 -0.187572 1 C py + 8 -0.176950 1 C py 12 0.163877 2 F px - Vector 14 Occ=2.000000D+00 E=-4.337159D-01 - MO Center= 4.1D-01, -9.9D-01, 4.8D-01, r^2= 1.7D+00 + Vector 14 Occ=2.000000D+00 E=-5.131912D-01 + MO Center= -2.1D-01, 2.1D+00, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.439563 6 Cl pz 37 0.403591 6 Cl pz - 32 0.293483 6 Cl py 36 0.269357 6 Cl py - 31 0.244072 6 Cl px 35 0.224383 6 Cl px - 29 -0.203838 6 Cl pz + 16 0.461613 2 F px 12 0.395056 2 F px + 18 -0.262029 2 F pz 14 -0.224186 2 F pz + 3 -0.194652 1 C px 24 0.171829 5 H s + 22 -0.170879 4 H s - Vector 15 Occ=2.000000D+00 E=-4.323601D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.997898D-01 + MO Center= -1.1D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.494077 6 Cl px 35 0.454543 6 Cl px - 33 -0.306850 6 Cl pz 37 -0.281962 6 Cl pz - 27 -0.229016 6 Cl px + 17 0.376949 2 F py 13 0.314322 2 F py + 18 -0.289388 2 F pz 14 -0.248741 2 F pz + 16 -0.217343 2 F px 5 0.200569 1 C pz + 12 -0.185478 2 F px 19 0.184957 3 H s - Vector 16 Occ=2.000000D+00 E=-3.424945D-01 - MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.682542D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.634284 2 F px 12 0.502796 2 F px + 37 0.579487 6 Cl pz 33 0.550017 6 Cl pz + 29 -0.263117 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.422995D-01 - MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.680491D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.555643 2 F pz 14 0.440214 2 F pz - 17 -0.319684 2 F py 13 -0.254178 2 F py + 35 0.578144 6 Cl px 31 0.549031 6 Cl px + 27 -0.262609 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.268070D-01 - MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.631212D-01 + MO Center= 2.9D-01, -1.6D+00, 1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.515945 2 F py 13 0.418374 2 F py - 20 -0.335880 3 H s 6 0.301046 1 C s - 18 0.287412 2 F pz 14 0.233523 2 F pz - 8 0.166669 1 C py 9 0.162766 1 C pz + 36 0.574588 6 Cl py 32 0.547325 6 Cl py + 28 -0.261404 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.578602D-01 - MO Center= 2.8D-03, -8.0D-02, -3.9D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 2.335214D-01 + MO Center= -1.9D-01, 1.4D+00, -4.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.766584 1 C py 6 0.724156 1 C s - 36 -0.639712 6 Cl py 34 -0.441737 6 Cl s - 9 0.349672 1 C pz 37 0.318094 6 Cl pz - 4 -0.301637 1 C py 7 0.296034 1 C px - 32 -0.264197 6 Cl py 35 0.259454 6 Cl px + 8 0.713999 1 C py 17 0.427775 2 F py + 20 0.400818 3 H s 4 0.381196 1 C py + 15 -0.381525 2 F s 13 0.260050 2 F py + 9 -0.256021 1 C pz 7 -0.241343 1 C px + 18 0.152708 2 F pz - Vector 20 Occ=0.000000D+00 E= 3.073145D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.092967D-01 + MO Center= -2.6D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.990983 1 C s 24 -1.384882 5 H s - 22 -1.347768 4 H s 9 -0.675321 1 C pz - 7 -0.394716 1 C px 20 -0.200761 3 H s - 30 0.174069 6 Cl s + 6 2.240439 1 C s 22 -1.256311 4 H s + 24 -1.243525 5 H s 20 -0.808705 3 H s + 8 -0.481824 1 C py 9 -0.211761 1 C pz + 1 -0.159475 1 C s - Vector 21 Occ=0.000000D+00 E= 3.431681D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.580874D-01 + MO Center= -3.7D-01, 7.3D-01, -5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.532913 4 H s 24 -1.498593 5 H s - 7 -1.252113 1 C px 9 0.721151 1 C pz - 3 -0.246805 1 C px 8 -0.162261 1 C py + 24 -1.492682 5 H s 22 1.480930 4 H s + 7 -1.182947 1 C px 9 0.693700 1 C pz + 3 -0.272387 1 C px 8 -0.162592 1 C py + 5 0.159954 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.589552D-01 - MO Center= 3.3D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.788232D-01 + MO Center= 2.6D-01, 9.7D-01, 6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.141633 3 H s 6 -0.975274 1 C s - 9 -0.942611 1 C pz 8 -0.932934 1 C py - 7 -0.415859 1 C px 24 -0.349698 5 H s - 22 -0.343441 4 H s 17 0.246620 2 F py - 15 -0.233279 2 F s 4 -0.177833 1 C py + 20 2.194213 3 H s 9 -1.322882 1 C pz + 7 -0.734320 1 C px 6 -0.720423 1 C s + 24 -0.679714 5 H s 22 -0.663996 4 H s + 8 -0.356964 1 C py 5 -0.230563 1 C pz + 17 -0.158666 2 F py 15 0.152755 2 F s - Vector 23 Occ=0.000000D+00 E= 7.294911D-01 - MO Center= 5.6D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.353997D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.693056 6 Cl s 34 -1.698212 6 Cl s - 32 -0.433196 6 Cl py 26 -0.380461 6 Cl s - 36 0.276735 6 Cl py 33 0.222424 6 Cl pz - 8 -0.217655 1 C py 31 0.181205 6 Cl px + 30 1.749431 6 Cl s 34 -1.602259 6 Cl s + 26 -0.420140 6 Cl s 6 -0.357104 1 C s + 4 -0.242927 1 C py 36 0.178996 6 Cl py + 32 -0.177510 6 Cl py 8 0.175142 1 C py + 20 0.155929 3 H s - Vector 24 Occ=0.000000D+00 E= 8.083824D-01 - MO Center= 3.7D-01, -9.4D-01, 4.2D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.568881D-01 + MO Center= 1.3D-01, -1.1D+00, 3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.868907 6 Cl pz 37 -0.781217 6 Cl pz - 32 0.665066 6 Cl py 36 -0.643973 6 Cl py - 31 0.385261 6 Cl px 35 -0.340556 6 Cl px - 29 -0.251066 6 Cl pz 8 -0.239307 1 C py - 19 0.238391 3 H s 9 -0.222901 1 C pz + 33 1.044849 6 Cl pz 37 -0.957144 6 Cl pz + 9 -0.798837 1 C pz 20 0.315296 3 H s + 19 0.305785 3 H s 29 -0.304362 6 Cl pz + 5 0.282890 1 C pz 7 -0.270053 1 C px + 31 0.243735 6 Cl px 35 -0.223757 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.101625D-01 - MO Center= 3.7D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.613681D-01 + MO Center= 2.5D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.011151 6 Cl px 35 -0.930628 6 Cl px - 33 -0.552846 6 Cl pz 37 0.509759 6 Cl pz - 27 -0.291740 6 Cl px 7 -0.275685 1 C px - 23 -0.201060 5 H s 21 0.199354 4 H s - 3 0.173194 1 C px 29 0.159507 6 Cl pz + 31 1.076152 6 Cl px 35 -0.990250 6 Cl px + 7 -0.608708 1 C px 27 -0.313096 6 Cl px + 33 -0.307381 6 Cl pz 37 0.282689 6 Cl pz + 23 -0.272431 5 H s 3 0.223832 1 C px + 21 0.203143 4 H s 32 0.188630 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.655181D-01 - MO Center= 2.2D-01, -6.5D-01, 2.3D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.902812D-01 + MO Center= 2.1D-01, -1.2D+00, 1.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.304696 6 Cl s 36 1.242441 6 Cl py - 8 0.907228 1 C py 30 -0.859461 6 Cl s - 32 -0.810161 6 Cl py 37 -0.737796 6 Cl pz - 35 -0.575272 6 Cl px 33 0.508462 6 Cl pz - 31 0.391220 6 Cl px 9 -0.376007 1 C pz + 32 1.063343 6 Cl py 36 -0.953434 6 Cl py + 4 -0.394662 1 C py 6 -0.318714 1 C s + 28 -0.310369 6 Cl py 8 0.286511 1 C py + 31 -0.257740 6 Cl px 35 0.235324 6 Cl px + 33 -0.179818 6 Cl pz 37 0.165959 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.490183D-01 - MO Center= -8.5D-02, 3.6D-01, -8.8D-02, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.363066D-01 + MO Center= -1.3D-01, 4.1D-01, -1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.265144 1 C px 9 -0.719355 1 C pz - 3 -0.655281 1 C px 35 -0.563918 6 Cl px - 21 -0.465669 4 H s 23 0.466840 5 H s - 5 0.371035 1 C pz 31 0.364551 6 Cl px - 37 0.321059 6 Cl pz 33 -0.208887 6 Cl pz + 9 1.155415 1 C pz 7 0.733389 1 C px + 5 -0.575300 1 C pz 33 0.498670 6 Cl pz + 37 -0.499161 6 Cl pz 19 -0.435318 3 H s + 3 -0.385007 1 C px 31 0.284711 6 Cl px + 35 -0.285290 6 Cl px 23 0.282467 5 H s - Vector 28 Occ=0.000000D+00 E= 9.632076D-01 - MO Center= -1.8D-01, 1.5D-01, -3.2D-01, r^2= 2.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.512633D-01 + MO Center= -6.6D-02, 7.0D-01, 4.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.220694 1 C pz 8 0.790452 1 C py - 5 -0.629748 1 C pz 7 0.598099 1 C px - 19 -0.474064 3 H s 37 -0.472781 6 Cl pz - 36 -0.403209 6 Cl py 4 -0.368147 1 C py - 3 -0.312960 1 C px 33 0.296213 6 Cl pz + 7 1.065867 1 C px 9 -0.704186 1 C pz + 3 -0.595771 1 C px 21 -0.465056 4 H s + 23 0.435150 5 H s 35 -0.429801 6 Cl px + 31 0.420307 6 Cl px 5 0.389916 1 C pz + 37 0.289141 6 Cl pz 33 -0.283918 6 Cl pz center of mass -------------- - x = 0.48947918 y = 0.67997859 z = 0.98532550 + x = 0.13252462 y = 0.14529753 z = 0.26052425 moments of inertia (a.u.) ------------------ - 835.780399903681 26.270235231143 -26.641701428599 - 26.270235231143 106.527523300904 -125.614348978081 - -26.641701428599 -125.614348978081 777.300809393719 + 937.821644632183 106.838885387960 0.006060313038 + 106.838885387960 29.474875797083 -18.584987087882 + 0.006060313038 -18.584987087882 946.564777522043 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.51 1.23 1.57 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.50 + 1 C 6 6.30 1.99 0.40 1.50 1.07 1.34 + 2 F 9 9.48 1.98 0.44 2.43 1.55 3.07 + 3 H 1 0.73 0.52 0.21 + 4 H 1 0.76 0.48 0.28 + 5 H 1 0.76 0.48 0.28 + 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -40270,19 +33105,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.140392 0.000000 15.234021 - 1 0 1 0 -3.617837 0.000000 23.695401 - 1 0 0 1 -2.836764 0.000000 31.065521 + 1 1 0 0 -0.538630 0.000000 4.058993 + 1 0 1 0 1.696292 0.000000 6.390222 + 1 0 0 1 -0.613432 0.000000 8.269297 - 2 2 0 0 -19.798518 0.000000 22.804207 - 2 1 1 0 -2.362425 0.000000 -2.909440 - 2 1 0 1 -1.632527 0.000000 29.197675 - 2 0 2 0 -49.314906 0.000000 378.202340 - 2 0 1 1 -11.041609 0.000000 79.660730 - 2 0 0 2 -24.479158 0.000000 74.916868 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.275564 0.000000 12.722748 + 2 1 1 0 2.627127 0.000000 -51.086986 + 2 1 0 1 -0.033066 0.000000 1.210010 + 2 0 2 0 -41.881401 0.000000 450.037590 + 2 0 1 1 -0.413839 0.000000 9.376966 + 2 0 0 2 -20.074626 0.000000 10.092556 NWChem Gradients Module ----------------------- @@ -40299,43 +33131,2621 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.452655 0.987029 -0.631163 -0.000934 0.018730 0.002963 - 2 F 0.621348 5.626053 2.364185 0.001612 0.010916 0.004719 - 3 H 0.058561 2.489789 0.612549 -0.002986 -0.018754 -0.010020 - 4 H 0.491166 0.958018 -2.426430 0.000546 -0.002160 0.000530 - 5 H -2.433929 0.577139 -0.772202 0.000668 -0.002771 0.000493 - 6 Cl 0.837766 -2.169776 0.950642 0.001093 -0.005961 0.001316 + 1 C -0.320669 2.037720 -0.165611 0.017453 -0.062946 0.015039 + 2 F -0.326031 5.076317 0.587337 0.017851 0.047579 0.043166 + 3 H 0.646092 1.930443 1.448685 -0.035924 0.042533 -0.051486 + 4 H 0.711573 1.566824 -1.861060 0.000193 -0.018928 -0.003120 + 5 H -2.160479 1.161769 -0.180587 0.001504 -0.018382 -0.004105 + 6 Cl 0.571771 -3.304823 0.268817 -0.001077 0.010143 0.000506 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.37 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.37 | + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.71342937960992 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.34715343 1.84182504 -0.25670646 2.000 + 2 -0.17222667 5.18257705 0.87987455 1.720 + 3 0.56087496 2.02667811 1.33247435 1.300 + 4 0.67942059 1.47057277 -1.96257773 1.300 + 5 -2.21576516 1.06755973 -0.27814323 1.300 + 6 0.61710631 -3.12096129 0.38265962 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 10, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 107.374 angstrom**2 + molecular volume = 66.224 angstrom**3 + G(cav/disp) = 1.397 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 88.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 88.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6643739428 7.31D-07 2.70D-07 88.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6643739428 + (electrostatic) solvation energy = 595.6643739428 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.664373942828 + One-electron energy = -1000.301201383433 + Two-electron energy = 317.945795819936 + Nuclear repulsion energy = 80.117641607819 + COSMO energy = 6.573390012849 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9849 + 2 -25.9990 + 3 -11.2424 + 4 -10.3739 + 5 -7.8368 + 6 -7.8365 + 7 -7.8365 + 8 -1.3898 + 9 -0.9743 + 10 -0.9341 + 11 -0.6527 + 12 -0.6083 + 13 -0.4847 + 14 -0.4846 + 15 -0.4578 + 16 -0.3732 + 17 -0.3729 + 18 -0.3625 + 19 0.1637 + 20 0.3066 + 21 0.3530 + 22 0.3861 + 23 0.7373 + 24 0.8448 + 25 0.8520 + 26 0.9125 + 27 0.9349 + 28 0.9422 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.389832D+00 + MO Center= -9.1D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.803084 2 F s 10 -0.250684 2 F s + 11 0.237516 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.742706D-01 + MO Center= 7.8D-02, -3.1D-01, 5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.410937 1 C s 30 0.387714 6 Cl s + 34 0.373698 6 Cl s 26 -0.320551 6 Cl s + 2 0.161791 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.341112D-01 + MO Center= 9.7D-02, -3.8D-01, 6.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.426110 1 C s 34 -0.423990 6 Cl s + 30 -0.397509 6 Cl s 26 0.337557 6 Cl s + 2 0.165531 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.527045D-01 + MO Center= -1.3D-01, 1.1D+00, 1.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.336040 1 C pz 19 0.243232 3 H s + 9 0.234981 1 C pz 3 0.188859 1 C px + 17 -0.154704 2 F py + + Vector 12 Occ=2.000000D+00 E=-6.082535D-01 + MO Center= -2.6D-01, 9.4D-01, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.336216 1 C px 7 0.264116 1 C px + 21 0.223227 4 H s 23 -0.219904 5 H s + 5 -0.200592 1 C pz 22 0.159758 4 H s + 9 -0.157815 1 C pz 24 -0.157357 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.846986D-01 + MO Center= -1.2D-01, 2.6D+00, 4.2D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596071 2 F px 12 0.505203 2 F px + + Vector 14 Occ=2.000000D+00 E=-4.846129D-01 + MO Center= -8.2D-02, 2.6D+00, 4.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.588895 2 F pz 14 0.499300 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.578240D-01 + MO Center= -5.2D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495464 2 F py 13 0.412271 2 F py + 8 -0.198924 1 C py 32 0.162914 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.731686D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.578715 6 Cl pz 33 0.553622 6 Cl pz + 29 -0.264379 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.728954D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.574729 6 Cl px 31 0.550170 6 Cl px + 27 -0.262678 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.624992D-01 + MO Center= 2.8D-01, -1.1D+00, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.555362 6 Cl py 32 0.520685 6 Cl py + 28 -0.249058 6 Cl py 17 -0.209897 2 F py + 13 -0.167054 2 F py + + Vector 19 Occ=0.000000D+00 E= 1.636715D-01 + MO Center= -1.9D-01, 1.3D+00, -6.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.650306 1 C py 4 0.415682 1 C py + 17 0.344251 2 F py 15 -0.243402 2 F s + 13 0.226423 2 F py 6 0.181547 1 C s + 7 -0.177574 1 C px 18 0.171546 2 F pz + 36 0.161444 6 Cl py 9 -0.158810 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.065779D-01 + MO Center= -3.3D-01, 6.8D-01, -4.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.192824 1 C s 22 -1.301840 4 H s + 24 -1.285227 5 H s 20 -0.630581 3 H s + 8 -0.423676 1 C py 9 -0.312821 1 C pz + 1 -0.153702 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.530298D-01 + MO Center= -4.0D-01, 6.8D-01, -5.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.509160 4 H s 24 -1.513829 5 H s + 7 -1.196166 1 C px 9 0.713529 1 C pz + 3 -0.267380 1 C px 8 -0.163500 1 C py + 5 0.158819 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.861420D-01 + MO Center= 2.8D-01, 1.0D+00, 6.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.416381 3 H s 9 -1.370952 1 C pz + 6 -0.908870 1 C s 7 -0.775999 1 C px + 24 -0.637404 5 H s 22 -0.592259 4 H s + 8 -0.353747 1 C py 5 -0.210049 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.373165D-01 + MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.753812 6 Cl s 34 -1.607399 6 Cl s + 26 -0.420448 6 Cl s 6 -0.331431 1 C s + 32 -0.241428 6 Cl py 36 0.235463 6 Cl py + 4 -0.188739 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.447610D-01 + MO Center= 9.7D-02, -8.4D-01, 1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.948422 6 Cl pz 9 0.900285 1 C pz + 37 0.855290 6 Cl pz 7 0.360844 1 C px + 20 -0.357348 3 H s 19 -0.345974 3 H s + 5 -0.336495 1 C pz 31 -0.302157 6 Cl px + 29 0.277193 6 Cl pz 35 0.273217 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.520297D-01 + MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.001612 6 Cl px 35 -0.910990 6 Cl px + 7 -0.680345 1 C px 33 -0.384207 6 Cl pz + 37 0.349715 6 Cl pz 23 -0.295499 5 H s + 27 -0.292099 6 Cl px 3 0.277731 1 C px + 21 0.248842 4 H s 9 0.197108 1 C pz + + Vector 26 Occ=0.000000D+00 E= 9.124677D-01 + MO Center= 2.3D-01, -1.1D+00, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.025219 6 Cl py 36 -0.951383 6 Cl py + 33 -0.353805 6 Cl pz 31 -0.347755 6 Cl px + 37 0.341365 6 Cl pz 35 0.331458 6 Cl px + 6 -0.296082 1 C s 28 -0.296657 6 Cl py + 9 -0.270868 1 C pz 19 0.258250 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.348988D-01 + MO Center= -7.5D-02, 7.0D-02, -1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.059506 1 C pz 7 0.757690 1 C px + 5 -0.511838 1 C pz 37 -0.498187 6 Cl pz + 36 -0.491315 6 Cl py 33 0.487529 6 Cl pz + 32 0.478004 6 Cl py 3 -0.389498 1 C px + 19 -0.344843 3 H s 23 0.326557 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.421548D-01 + MO Center= -4.7D-02, 4.3D-01, 4.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.001605 1 C px 9 -0.746848 1 C pz + 3 -0.553882 1 C px 35 -0.510902 6 Cl px + 31 0.491285 6 Cl px 21 -0.450780 4 H s + 5 0.405147 1 C pz 23 0.390654 5 H s + 37 0.376722 6 Cl pz 33 -0.364701 6 Cl pz + + + center of mass + -------------- + x = 0.19072887 y = 0.23230189 z = 0.37833411 + + moments of inertia (a.u.) + ------------------ + 911.836535386894 95.267239757821 -1.500178402528 + 95.267239757821 35.040625033113 -32.647469421905 + -1.500178402528 -32.647469421905 913.890212447481 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.33 1.99 0.42 1.47 1.09 1.37 + 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 + 3 H 1 0.70 0.53 0.17 + 4 H 1 0.74 0.48 0.26 + 5 H 1 0.74 0.48 0.26 + 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.670017 0.000000 5.882377 + 1 0 1 0 0.934918 0.000000 9.202612 + 1 0 0 1 -1.012410 0.000000 11.975599 + + 2 2 0 0 -20.053671 0.000000 13.149803 + 2 1 1 0 2.360396 0.000000 -44.840592 + 2 1 0 1 -0.117913 0.000000 3.215503 + 2 0 2 0 -43.565534 0.000000 435.082342 + 2 0 1 1 -1.353019 0.000000 17.418237 + 2 0 0 2 -20.195592 0.000000 15.556848 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.347153 1.841825 -0.256706 0.027006 -0.037560 0.038100 + 2 F -0.172227 5.182577 0.879875 0.018829 0.036212 0.041867 + 3 H 0.560875 2.026678 1.332474 -0.048137 0.029509 -0.075876 + 4 H 0.679421 1.470573 -1.962578 -0.001826 -0.019914 0.000082 + 5 H -2.215765 1.067560 -0.278143 0.005651 -0.018729 -0.004332 + 6 Cl 0.617106 -3.120961 0.382660 -0.001523 0.010481 0.000159 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.66437394282832 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36422069 1.62700678 -0.33667461 2.000 + 2 -0.02258569 5.29133442 1.16636178 1.720 + 3 0.46917565 2.14022703 1.20880668 1.300 + 4 0.64864159 1.37803470 -2.05593006 1.300 + 5 -2.26488579 0.97734195 -0.36939045 1.300 + 6 0.65613158 -2.94569328 0.48440790 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.843 angstrom**2 + molecular volume = 67.261 angstrom**3 + G(cav/disp) = 1.404 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 88.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 89.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6316651808 9.62D-07 5.73D-07 89.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6316651808 + (electrostatic) solvation energy = 595.6316651808 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.631665180773 + One-electron energy = -1000.350877235804 + Two-electron energy = 318.108867063967 + Nuclear repulsion energy = 80.085360342230 + COSMO energy = 6.524984648834 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0023 + 2 -25.9161 + 3 -11.2522 + 4 -10.3914 + 5 -7.8545 + 6 -7.8537 + 7 -7.8537 + 8 -1.3235 + 9 -0.9951 + 10 -0.9390 + 11 -0.6606 + 12 -0.6214 + 13 -0.4276 + 14 -0.4272 + 15 -0.4202 + 16 -0.3855 + 17 -0.3851 + 18 -0.3576 + 19 0.1204 + 20 0.3020 + 21 0.3480 + 22 0.4084 + 23 0.7364 + 24 0.8286 + 25 0.8381 + 26 0.9223 + 27 0.9340 + 28 0.9355 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.323484D+00 + MO Center= -1.2D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.813803 2 F s 10 -0.251532 2 F s + 11 0.233770 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.951338D-01 + MO Center= 9.5D-02, -4.1D-01, 5.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.408019 6 Cl s 6 0.400921 1 C s + 34 0.379462 6 Cl s 26 -0.334216 6 Cl s + 2 0.157772 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.390100D-01 + MO Center= 7.2D-02, -2.7D-01, 4.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.449584 1 C s 34 -0.413269 6 Cl s + 30 -0.382893 6 Cl s 26 0.325224 6 Cl s + 2 0.179361 1 C s 1 -0.158807 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.606169D-01 + MO Center= -1.3D-01, 9.9D-01, -2.3D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.349893 1 C pz 19 0.255171 3 H s + 9 0.249441 1 C pz 3 0.193793 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.213639D-01 + MO Center= -2.8D-01, 7.6D-01, -3.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.350306 1 C px 7 0.257423 1 C px + 21 0.233421 4 H s 23 -0.229189 5 H s + 5 -0.209598 1 C pz 22 0.163539 4 H s + 24 -0.161317 5 H s 9 -0.154836 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.276107D-01 + MO Center= 6.3D-02, 1.4D+00, 4.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.352526 2 F px 12 0.290528 2 F px + 18 0.285733 2 F pz 32 0.273421 6 Cl py + 36 0.247356 6 Cl py 14 0.235891 2 F pz + 8 -0.203881 1 C py 17 0.168793 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.271749D-01 + MO Center= -9.4D-03, 2.6D+00, 5.9D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.457130 2 F px 18 -0.414133 2 F pz + 12 0.375770 2 F px 14 -0.340918 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.201819D-01 + MO Center= 3.1D-02, 2.0D+00, 5.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.402932 2 F py 13 0.334406 2 F py + 18 -0.299671 2 F pz 14 -0.247760 2 F pz + 16 -0.234922 2 F px 32 0.207431 6 Cl py + 36 0.208402 6 Cl py 12 -0.194400 2 F px + 20 -0.165765 3 H s 6 0.157481 1 C s + + Vector 16 Occ=2.000000D+00 E=-3.854881D-01 + MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.539749 6 Cl pz 33 0.528019 6 Cl pz + 29 -0.250922 6 Cl pz 35 0.181273 6 Cl px + 31 0.176887 6 Cl px + + Vector 17 Occ=2.000000D+00 E=-3.851252D-01 + MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.536733 6 Cl px 31 0.525867 6 Cl px + 27 -0.249782 6 Cl px 37 -0.186863 6 Cl pz + 33 -0.183132 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-3.576008D-01 + MO Center= 1.8D-01, 4.4D-01, 4.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446359 6 Cl py 32 0.403796 6 Cl py + 17 -0.392348 2 F py 13 -0.314577 2 F py + 28 -0.193497 6 Cl py 18 -0.173007 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.204062D-01 + MO Center= -1.6D-01, 9.4D-01, -9.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.673962 1 C py 4 0.428513 1 C py + 36 0.258557 6 Cl py 17 0.231620 2 F py + 32 0.175830 6 Cl py 7 -0.166931 1 C px + 13 0.157859 2 F py 18 0.154229 2 F pz + + Vector 20 Occ=0.000000D+00 E= 3.020120D-01 + MO Center= -4.0D-01, 6.1D-01, -6.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.136708 1 C s 22 -1.344975 4 H s + 24 -1.338677 5 H s 9 -0.442517 1 C pz + 20 -0.411262 3 H s 8 -0.315250 1 C py + 7 -0.208137 1 C px 1 -0.151902 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.479511D-01 + MO Center= -4.3D-01, 6.2D-01, -6.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.538611 4 H s 24 -1.538744 5 H s + 7 -1.223414 1 C px 9 0.721290 1 C pz + 3 -0.264255 1 C px 8 -0.164945 1 C py + 5 0.155550 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.084212D-01 + MO Center= 2.9D-01, 1.1D+00, 7.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.567588 3 H s 9 -1.368297 1 C pz + 6 -1.118865 1 C s 7 -0.749064 1 C px + 24 -0.549157 5 H s 22 -0.512150 4 H s + 8 -0.478369 1 C py 5 -0.193051 1 C pz + 15 -0.171955 2 F s + + Vector 23 Occ=0.000000D+00 E= 7.363679D-01 + MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.746200 6 Cl s 34 -1.611830 6 Cl s + 26 -0.415485 6 Cl s 32 -0.305850 6 Cl py + 6 -0.292729 1 C s 36 0.282066 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.285683D-01 + MO Center= 1.2D-01, -7.9D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.902732 6 Cl pz 9 0.859042 1 C pz + 37 0.799141 6 Cl pz 7 0.363535 1 C px + 19 -0.354369 3 H s 5 -0.339917 1 C pz + 31 -0.339508 6 Cl px 20 -0.325681 3 H s + 32 -0.312296 6 Cl py 35 0.300340 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.380783D-01 + MO Center= 2.5D-01, -8.8D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.959281 6 Cl px 35 -0.861494 6 Cl px + 7 -0.686930 1 C px 33 -0.423285 6 Cl pz + 37 0.381224 6 Cl pz 3 0.298131 1 C px + 23 -0.296225 5 H s 27 -0.280178 6 Cl px + 9 0.267403 1 C pz 21 0.268597 4 H s + + Vector 26 Occ=0.000000D+00 E= 9.223352D-01 + MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.061192 6 Cl py 32 1.044767 6 Cl py + 34 -0.414958 6 Cl s 30 0.392629 6 Cl s + 35 0.374938 6 Cl px 31 -0.368005 6 Cl px + 37 0.358836 6 Cl pz 33 -0.352651 6 Cl pz + 8 -0.316780 1 C py 28 -0.297414 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.340480D-01 + MO Center= 3.1D-02, 1.3D-01, -1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.179293 1 C px 3 -0.614726 1 C px + 9 0.601989 1 C pz 35 -0.565810 6 Cl px + 31 0.532098 6 Cl px 23 0.462169 5 H s + 36 -0.419413 6 Cl py 32 0.373857 6 Cl py + 19 -0.278890 3 H s 5 -0.273738 1 C pz + + Vector 28 Occ=0.000000D+00 E= 9.355454D-01 + MO Center= -1.3D-01, 1.8D-01, 3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.202416 1 C pz 37 -0.632954 6 Cl pz + 5 -0.609759 1 C pz 33 0.595574 6 Cl pz + 7 -0.517184 1 C px 21 0.482964 4 H s + 35 0.325382 6 Cl px 31 -0.296725 6 Cl px + 3 0.280124 1 C px 19 -0.206683 3 H s + + + center of mass + -------------- + x = 0.24624154 y = 0.31271225 z = 0.49038572 + + moments of inertia (a.u.) + ------------------ + 892.552528889463 82.598541577387 -3.825242838786 + 82.598541577387 42.978861987448 -49.588312571495 + -3.825242838786 -49.588312571495 886.150553041866 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.35 1.99 0.44 1.45 1.11 1.36 + 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 + 3 H 1 0.67 0.51 0.16 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.794324 0.000000 7.618573 + 1 0 1 0 -0.216843 0.000000 11.802868 + 1 0 0 1 -1.492285 0.000000 15.495629 + + 2 2 0 0 -19.784485 0.000000 13.889748 + 2 1 1 0 1.720437 0.000000 -37.803649 + 2 1 0 1 -0.253714 0.000000 5.972064 + 2 0 2 0 -46.253471 0.000000 422.812486 + 2 0 1 1 -3.184943 0.000000 27.393227 + 2 0 0 2 -20.570361 0.000000 22.737275 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.364221 1.627007 -0.336675 0.027855 0.021381 0.054743 + 2 F -0.022586 5.291334 1.166362 0.011819 0.014208 0.023561 + 3 H 0.469176 2.140227 1.208807 -0.046026 -0.007397 -0.081633 + 4 H 0.648642 1.378035 -2.055930 -0.002600 -0.016880 0.004730 + 5 H -2.264886 0.977342 -0.369390 0.009397 -0.015418 -0.002217 + 6 Cl 0.656132 -2.945693 0.484408 -0.000444 0.004107 0.000816 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.63166518077333 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.37847929 1.42560519 -0.40661115 2.000 + 2 0.13138766 5.38535157 1.45587805 1.720 + 3 0.36916527 2.25193251 1.06988233 1.300 + 4 0.61441117 1.28090752 -2.14566668 1.300 + 5 -2.30870155 0.88379963 -0.46288954 1.300 + 6 0.69447341 -2.75934465 0.58698830 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.971 angstrom**2 + molecular volume = 66.906 angstrom**3 + G(cav/disp) = 1.400 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 89.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 89.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6262374201 8.24D-07 3.88D-07 89.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6262374201 + (electrostatic) solvation energy = 595.6262374201 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.626237420102 + One-electron energy = -1001.202086103626 + Two-electron energy = 318.576446139303 + Nuclear repulsion energy = 80.512351717340 + COSMO energy = 6.487050826882 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0282 + 2 -25.8504 + 3 -11.2471 + 4 -10.4176 + 5 -7.8809 + 6 -7.8794 + 7 -7.8794 + 8 -1.2736 + 9 -1.0193 + 10 -0.9392 + 11 -0.6542 + 12 -0.6238 + 13 -0.4264 + 14 -0.4040 + 15 -0.4029 + 16 -0.3790 + 17 -0.3742 + 18 -0.3453 + 19 0.1093 + 20 0.3008 + 21 0.3458 + 22 0.4460 + 23 0.7329 + 24 0.8150 + 25 0.8254 + 26 0.9095 + 27 0.9340 + 28 0.9386 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.273582D+00 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.820296 2 F s 10 -0.251927 2 F s + 11 0.230336 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.019257D+00 + MO Center= 1.6D-01, -6.5D-01, 1.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.455132 6 Cl s 34 0.409468 6 Cl s + 26 -0.369642 6 Cl s 6 0.362236 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.391833D-01 + MO Center= 1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508301 1 C s 34 -0.371348 6 Cl s + 30 -0.338160 6 Cl s 26 0.286431 6 Cl s + 2 0.194566 1 C s 1 -0.175148 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.541582D-01 + MO Center= -1.4D-01, 9.0D-01, -5.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.343469 1 C pz 9 0.257850 1 C pz + 19 0.255181 3 H s 3 0.187123 1 C px + 4 0.157321 1 C py + + Vector 12 Occ=2.000000D+00 E=-6.237658D-01 + MO Center= -2.9D-01, 6.6D-01, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.348861 1 C px 7 0.256190 1 C px + 21 0.234223 4 H s 23 -0.228183 5 H s + 5 -0.210511 1 C pz 22 0.163333 4 H s + 24 -0.161007 5 H s 9 -0.156164 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.264385D-01 + MO Center= 2.4D-01, -5.7D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.463219 6 Cl py 36 0.437666 6 Cl py + 28 -0.220472 6 Cl py 8 -0.176370 1 C py + 17 0.166995 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.040131D-01 + MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.504585 6 Cl pz 37 0.497348 6 Cl pz + 31 0.241313 6 Cl px 29 -0.237988 6 Cl pz + 35 0.237866 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.028538D-01 + MO Center= 3.6D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.507230 6 Cl px 35 0.499652 6 Cl px + 33 -0.254894 6 Cl pz 37 -0.251206 6 Cl pz + 27 -0.239051 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.789965D-01 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.554010 2 F px 12 0.444479 2 F px + 18 -0.307688 2 F pz 14 -0.247063 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.742371D-01 + MO Center= 7.5D-02, 2.7D+00, 7.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.482649 2 F pz 14 0.385817 2 F pz + 16 0.301308 2 F px 20 0.251253 3 H s + 17 -0.244805 2 F py 12 0.242245 2 F px + 13 -0.206025 2 F py 6 -0.198415 1 C s + + Vector 18 Occ=2.000000D+00 E=-3.453027D-01 + MO Center= 1.1D-01, 2.0D+00, 6.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.515750 2 F py 13 0.414838 2 F py + 36 -0.264832 6 Cl py 18 0.233072 2 F pz + 32 -0.228059 6 Cl py 6 0.197583 1 C s + 14 0.184080 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.093096D-01 + MO Center= -1.2D-01, 5.3D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.724406 1 C py 4 0.409275 1 C py + 36 0.379981 6 Cl py 32 0.225844 6 Cl py + 7 -0.184392 1 C px 9 -0.153057 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.008274D-01 + MO Center= -4.4D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.092968 1 C s 24 -1.371928 5 H s + 22 -1.362519 4 H s 9 -0.538873 1 C pz + 7 -0.283563 1 C px 20 -0.277021 3 H s + 8 -0.222758 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.457551D-01 + MO Center= -4.4D-01, 5.7D-01, -6.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.552458 4 H s 24 -1.543457 5 H s + 7 -1.242698 1 C px 9 0.725271 1 C pz + 3 -0.259121 1 C px 8 -0.165736 1 C py + 5 0.151352 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.459718D-01 + MO Center= 2.5D-01, 1.2D+00, 6.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.641516 3 H s 9 -1.325136 1 C pz + 6 -1.257572 1 C s 7 -0.687050 1 C px + 8 -0.683083 1 C py 24 -0.474713 5 H s + 22 -0.447606 4 H s 15 -0.291402 2 F s + 17 0.258664 2 F py 5 -0.183555 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.329455D-01 + MO Center= 4.5D-01, -1.7D+00, 3.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.730236 6 Cl s 34 -1.621762 6 Cl s + 26 -0.406124 6 Cl s 32 -0.367651 6 Cl py + 36 0.313959 6 Cl py 6 -0.258795 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.149821D-01 + MO Center= 1.8D-01, -8.4D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.897855 6 Cl pz 37 -0.785231 6 Cl pz + 9 -0.704635 1 C pz 32 0.395425 6 Cl py + 36 -0.366493 6 Cl py 31 0.351600 6 Cl px + 19 0.341359 3 H s 8 -0.336105 1 C py + 5 0.304947 1 C pz 35 -0.304227 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.253935D-01 + MO Center= 2.7D-01, -9.2D-01, 2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.969573 6 Cl px 35 -0.868076 6 Cl px + 7 -0.595799 1 C px 33 -0.452234 6 Cl pz + 37 0.407359 6 Cl pz 27 -0.282699 6 Cl px + 3 0.275389 1 C px 23 -0.272525 5 H s + 9 0.260418 1 C pz 21 0.255217 4 H s + + Vector 26 Occ=0.000000D+00 E= 9.094970D-01 + MO Center= 1.6D-01, -7.7D-01, 9.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.156504 6 Cl py 32 -0.989389 6 Cl py + 34 0.721794 6 Cl s 8 0.613844 1 C py + 30 -0.595847 6 Cl s 35 -0.376142 6 Cl px + 37 -0.377401 6 Cl pz 33 0.338079 6 Cl pz + 31 0.332935 6 Cl px 28 0.276517 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.340074D-01 + MO Center= 1.3D-02, 2.9D-01, 1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.217702 1 C px 3 -0.629402 1 C px + 35 -0.629496 6 Cl px 9 -0.544236 1 C pz + 31 0.545388 6 Cl px 23 0.446876 5 H s + 21 -0.392810 4 H s 37 0.298158 6 Cl pz + 5 0.287229 1 C pz 33 -0.259644 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.386337D-01 + MO Center= -1.1D-01, 4.5D-02, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.291270 1 C pz 37 -0.658810 6 Cl pz + 5 -0.639291 1 C pz 33 0.581555 6 Cl pz + 7 0.563516 1 C px 19 -0.405442 3 H s + 8 0.356867 1 C py 3 -0.292693 1 C px + 20 -0.280324 3 H s 36 -0.277899 6 Cl py + + + center of mass + -------------- + x = 0.30299502 y = 0.39687097 z = 0.60523515 + + moments of inertia (a.u.) + ------------------ + 873.356243686596 68.764102653760 -7.230508367128 + 68.764102653760 53.506853696538 -68.034543548765 + -7.230508367128 -68.034543548765 856.785428961853 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.44 1.46 1.15 1.37 + 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 + 3 H 1 0.66 0.49 0.16 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.72 2.00 1.96 5.91 1.07 2.94 0.96 2.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.883203 0.000000 9.392536 + 1 0 1 0 -1.497580 0.000000 14.529576 + 1 0 0 1 -1.934602 0.000000 19.103363 + + 2 2 0 0 -19.609022 0.000000 15.057717 + 2 1 1 0 0.706170 0.000000 -29.868299 + 2 1 0 1 -0.472651 0.000000 9.720251 + 2 0 2 0 -48.133108 0.000000 410.142940 + 2 0 1 1 -5.445825 0.000000 38.802584 + 2 0 0 2 -21.280901 0.000000 31.888464 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.378479 1.425605 -0.406611 0.021524 0.069837 0.054835 + 2 F 0.131388 5.385352 1.455878 0.003454 0.002922 0.006317 + 3 H 0.369165 2.251933 1.069882 -0.034445 -0.042081 -0.070313 + 4 H 0.614411 1.280908 -2.145667 -0.001799 -0.011855 0.006512 + 5 H -2.308702 0.883800 -0.462890 0.009599 -0.010965 0.000378 + 6 Cl 0.694473 -2.759345 0.586988 0.001667 -0.007857 0.002271 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.62623742010157 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.41265354 1.27251843 -0.49709708 2.000 + 2 0.29301252 5.46901948 1.75437000 1.720 + 3 0.26411987 2.34083217 0.91845444 1.300 + 4 0.58126495 1.17410102 -2.23795020 1.300 + 5 -2.35328358 0.78290723 -0.56285854 1.300 + 6 0.74979654 -2.57112658 0.72266252 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.635 angstrom**2 + molecular volume = 64.795 angstrom**3 + G(cav/disp) = 1.383 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 89.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 89.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6348437350 6.96D-07 2.39D-07 89.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6348437350 + (electrostatic) solvation energy = 595.6348437350 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.634843735036 + One-electron energy = -1001.754921274089 + Two-electron energy = 318.828439719182 + Nuclear repulsion energy = 80.827572716450 + COSMO energy = 6.464065103420 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0484 + 2 -25.8221 + 3 -11.2362 + 4 -10.4384 + 5 -7.9018 + 6 -7.8998 + 7 -7.8997 + 8 -1.2499 + 9 -1.0394 + 10 -0.9333 + 11 -0.6376 + 12 -0.6193 + 13 -0.4398 + 14 -0.4177 + 15 -0.4168 + 16 -0.3574 + 17 -0.3551 + 18 -0.3362 + 19 0.1157 + 20 0.3044 + 21 0.3473 + 22 0.4774 + 23 0.7298 + 24 0.8097 + 25 0.8182 + 26 0.8896 + 27 0.9373 + 28 0.9428 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.249925D+00 + MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.823406 2 F s 10 -0.252405 2 F s + 11 0.229463 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.039389D+00 + MO Center= 2.1D-01, -7.4D-01, 1.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.483499 6 Cl s 34 0.423836 6 Cl s + 26 -0.390334 6 Cl s 6 0.335228 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.333232D-01 + MO Center= -5.6D-02, 1.2D-01, -8.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.550237 1 C s 34 -0.343039 6 Cl s + 30 -0.307724 6 Cl s 26 0.259209 6 Cl s + 2 0.196750 1 C s 1 -0.183538 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.376105D-01 + MO Center= -1.6D-01, 8.3D-01, -8.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.322577 1 C pz 9 0.257011 1 C pz + 19 0.251784 3 H s 4 0.190392 1 C py + 3 0.181785 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.193438D-01 + MO Center= -2.9D-01, 5.7D-01, -4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.340533 1 C px 7 0.251432 1 C px + 21 0.235436 4 H s 23 -0.221865 5 H s + 5 -0.215313 1 C pz 9 -0.167560 1 C pz + 22 0.161113 4 H s 24 -0.161345 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.397852D-01 + MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.476482 6 Cl py 36 0.435694 6 Cl py + 28 -0.226343 6 Cl py 8 -0.175838 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.176854D-01 + MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.497208 6 Cl pz 37 0.476143 6 Cl pz + 31 0.245440 6 Cl px 35 0.235187 6 Cl px + 29 -0.233044 6 Cl pz 32 0.161236 6 Cl py + 36 0.152734 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.167960D-01 + MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.509650 6 Cl px 35 0.487795 6 Cl px + 33 -0.269154 6 Cl pz 37 -0.258644 6 Cl pz + 27 -0.238699 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.574142D-01 + MO Center= 1.5D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.569823 2 F px 12 0.452740 2 F px + 18 -0.289854 2 F pz 14 -0.230616 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.551321D-01 + MO Center= 1.6D-01, 2.8D+00, 9.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.526559 2 F pz 14 0.415680 2 F pz + 16 0.293172 2 F px 12 0.232412 2 F px + 17 -0.205268 2 F py 13 -0.171063 2 F py + 20 0.168448 3 H s + + Vector 18 Occ=2.000000D+00 E=-3.362245D-01 + MO Center= 1.5D-01, 2.5D+00, 8.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.550198 2 F py 13 0.447097 2 F py + 6 0.284134 1 C s 20 -0.261731 3 H s + 18 0.210706 2 F pz 9 0.179683 1 C pz + 14 0.169672 2 F pz 36 -0.153125 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 1.156946D-01 + MO Center= -8.7D-02, 2.7D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.755079 1 C py 36 0.472955 6 Cl py + 4 0.373430 1 C py 6 -0.265827 1 C s + 32 0.251741 6 Cl py 34 0.222581 6 Cl s + 7 -0.213425 1 C px 9 -0.209999 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.044265D-01 + MO Center= -4.9D-01, 5.0D-01, -7.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.072475 1 C s 24 -1.398592 5 H s + 22 -1.354438 4 H s 9 -0.580246 1 C pz + 7 -0.324617 1 C px 20 -0.221914 3 H s + 8 -0.176937 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.472872D-01 + MO Center= -4.4D-01, 5.2D-01, -7.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.576356 4 H s 24 -1.541215 5 H s + 7 -1.263723 1 C px 9 0.736628 1 C pz + 3 -0.252993 1 C px 8 -0.162315 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.773774D-01 + MO Center= 1.8D-01, 1.2D+00, 5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.557286 3 H s 6 -1.235357 1 C s + 9 -1.227762 1 C pz 8 -0.830702 1 C py + 7 -0.603912 1 C px 24 -0.422122 5 H s + 22 -0.396322 4 H s 15 -0.329855 2 F s + 17 0.312820 2 F py 5 -0.183065 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.297536D-01 + MO Center= 5.0D-01, -1.7D+00, 4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.714365 6 Cl s 34 -1.634371 6 Cl s + 32 -0.405688 6 Cl py 26 -0.397209 6 Cl s + 36 0.323035 6 Cl py 6 -0.241549 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.096732D-01 + MO Center= 2.3D-01, -8.8D-01, 2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.927399 6 Cl pz 37 -0.811868 6 Cl pz + 9 -0.558459 1 C pz 32 0.464290 6 Cl py + 36 -0.440964 6 Cl py 8 -0.343160 1 C py + 19 0.313309 3 H s 31 0.296030 6 Cl px + 29 -0.270693 6 Cl pz 5 0.268684 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.182008D-01 + MO Center= 3.1D-01, -9.7D-01, 2.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.011737 6 Cl px 35 -0.909956 6 Cl px + 7 -0.490729 1 C px 33 -0.425880 6 Cl pz + 37 0.389458 6 Cl pz 27 -0.294055 6 Cl px + 23 -0.248591 5 H s 3 0.236341 1 C px + 21 0.220245 4 H s 32 0.211988 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.895711D-01 + MO Center= 1.2D-01, -5.8D-01, 9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.154822 6 Cl py 34 0.912505 6 Cl s + 32 -0.883635 6 Cl py 8 0.796896 1 C py + 30 -0.687561 6 Cl s 37 -0.495082 6 Cl pz + 35 -0.435755 6 Cl px 33 0.403526 6 Cl pz + 31 0.353382 6 Cl px 4 -0.349405 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.372594D-01 + MO Center= -1.0D-01, 3.1D-01, 2.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.040161 1 C px 9 -0.950798 1 C pz + 3 -0.524271 1 C px 35 -0.506962 6 Cl px + 5 0.489776 1 C pz 21 -0.480116 4 H s + 37 0.460878 6 Cl pz 31 0.400358 6 Cl px + 23 0.373529 5 H s 33 -0.375059 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.428440D-01 + MO Center= -5.1D-02, 1.2D-01, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.041141 1 C pz 7 0.914991 1 C px + 8 0.550061 1 C py 5 -0.527353 1 C pz + 37 -0.495736 6 Cl pz 3 -0.471196 1 C px + 19 -0.407612 3 H s 33 0.404321 6 Cl pz + 35 -0.405188 6 Cl px 23 0.354491 5 H s + + + center of mass + -------------- + x = 0.36692977 y = 0.48694911 z = 0.73544164 + + moments of inertia (a.u.) + ------------------ + 858.618477518041 56.143166610727 -12.826453024706 + 56.143166610727 68.639919702100 -84.086122244010 + -12.826453024706 -84.086122244010 830.052949128839 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.50 1.99 0.42 1.48 1.19 1.42 + 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 + 3 H 1 0.66 0.47 0.19 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.59 2.00 1.96 5.91 1.08 2.95 0.94 2.76 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.968507 0.000000 11.399834 + 1 0 1 0 -2.389101 0.000000 17.444974 + 1 0 0 1 -2.306013 0.000000 23.209656 + + 2 2 0 0 -19.609789 0.000000 17.297289 + 2 1 1 0 -0.307486 0.000000 -22.042884 + 2 1 0 1 -0.817423 0.000000 15.334998 + 2 0 2 0 -48.789701 0.000000 398.760100 + 2 0 1 1 -7.409273 0.000000 50.051499 + 2 0 0 2 -22.208979 0.000000 44.229848 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.412654 1.272518 -0.497097 0.124781 0.053567 0.010848 + 2 F 0.293013 5.469019 1.754370 -0.000460 0.003867 0.000704 + 3 H 0.264120 2.340832 0.918454 -0.019972 -0.050273 -0.046919 + 4 H 0.581265 1.174101 -2.237950 -0.036905 -0.000008 0.017159 + 5 H -2.353284 0.782907 -0.562859 0.010697 -0.006510 0.002638 + 6 Cl 0.749797 -2.571127 0.722663 -0.078141 -0.000643 0.015571 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.63484373503593 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.42219855 1.11297763 -0.55639319 2.000 + 2 0.46031240 5.55551199 2.06080205 1.720 + 3 0.15958787 2.41291886 0.76293058 1.300 + 4 0.52842145 1.08101893 -2.33139068 1.300 + 5 -2.39149007 0.68028248 -0.66568641 1.300 + 6 0.78762348 -2.37445816 0.82731878 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 103.804 angstrom**2 + molecular volume = 64.098 angstrom**3 + G(cav/disp) = 1.379 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 89.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 89.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6454659110 4.32D-07 1.87D-07 89.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6454659110 + (electrostatic) solvation energy = 595.6454659110 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.645465911023 + One-electron energy = -1002.906019714025 + Two-electron energy = 319.323850540272 + Nuclear repulsion energy = 81.477420631538 + COSMO energy = 6.459282631192 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0660 + 2 -25.8125 + 3 -11.2271 + 4 -10.4570 + 5 -7.9206 + 6 -7.9179 + 7 -7.9179 + 8 -1.2394 + 9 -1.0629 + 10 -0.9252 + 11 -0.6233 + 12 -0.6110 + 13 -0.4625 + 14 -0.4292 + 15 -0.4273 + 16 -0.3491 + 17 -0.3484 + 18 -0.3318 + 19 0.1363 + 20 0.3052 + 21 0.3446 + 22 0.4854 + 23 0.7288 + 24 0.8067 + 25 0.8124 + 26 0.8735 + 27 0.9418 + 28 0.9500 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.239439D+00 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.825714 2 F s 10 -0.252876 2 F s + 11 0.229630 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.062946D+00 + MO Center= 2.3D-01, -7.4D-01, 2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.497259 6 Cl s 34 0.418270 6 Cl s + 26 -0.398299 6 Cl s 6 0.326679 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.251688D-01 + MO Center= -7.9D-02, 1.5D-01, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572520 1 C s 34 -0.335564 6 Cl s + 30 -0.296791 6 Cl s 26 0.247721 6 Cl s + 2 0.190589 1 C s 1 -0.185291 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.232949D-01 + MO Center= -1.5D-01, 7.4D-01, -1.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.310713 1 C pz 9 0.256618 1 C pz + 19 0.247438 3 H s 4 0.212263 1 C py + 8 0.174775 1 C py 3 0.153686 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.109711D-01 + MO Center= -3.1D-01, 4.7D-01, -4.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.337545 1 C px 7 0.263419 1 C px + 21 0.224810 4 H s 23 -0.221129 5 H s + 5 -0.198408 1 C pz 22 0.162060 4 H s + 24 -0.162052 5 H s 9 -0.155985 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.625395D-01 + MO Center= 2.6D-01, -7.7D-01, 2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.457971 6 Cl py 36 0.388950 6 Cl py + 28 -0.216765 6 Cl py 8 -0.190825 1 C py + 4 -0.169760 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.291515D-01 + MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.472379 6 Cl pz 37 0.439668 6 Cl pz + 31 0.256530 6 Cl px 35 0.239207 6 Cl px + 32 0.224588 6 Cl py 29 -0.219999 6 Cl pz + 36 0.209485 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.273460D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.500302 6 Cl px 35 0.466853 6 Cl px + 33 -0.296718 6 Cl pz 37 -0.276135 6 Cl pz + 27 -0.232834 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.490749D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.587457 2 F px 12 0.465788 2 F px + 18 -0.260419 2 F pz 14 -0.206741 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.483570D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.536194 2 F pz 14 0.423836 2 F pz + 16 0.258647 2 F px 17 -0.244423 2 F py + 12 0.204688 2 F px 13 -0.197011 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.318312D-01 + MO Center= 2.2D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.543393 2 F py 13 0.443319 2 F py + 20 -0.329189 3 H s 6 0.311903 1 C s + 18 0.228293 2 F pz 14 0.186689 2 F pz + 9 0.181726 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.363353D-01 + MO Center= -3.2D-02, 3.9D-02, -7.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.771704 1 C py 36 0.576565 6 Cl py + 6 -0.504067 1 C s 4 0.335492 1 C py + 34 0.334394 6 Cl s 9 -0.273630 1 C pz + 32 0.268902 6 Cl py 7 -0.258254 1 C px + 37 -0.224675 6 Cl pz 35 -0.195578 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.051945D-01 + MO Center= -5.3D-01, 4.5D-01, -7.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.030169 1 C s 24 -1.416965 5 H s + 22 -1.338017 4 H s 9 -0.634014 1 C pz + 7 -0.392001 1 C px 20 -0.187111 3 H s + 30 0.159419 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.445736D-01 + MO Center= -4.4D-01, 4.7D-01, -8.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.577399 4 H s 24 -1.490587 5 H s + 7 -1.246429 1 C px 9 0.742559 1 C pz + 3 -0.246633 1 C px 8 -0.169151 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.854069D-01 + MO Center= 1.1D-01, 1.2D+00, 4.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.392196 3 H s 6 -1.157426 1 C s + 9 -1.089331 1 C pz 8 -0.916862 1 C py + 7 -0.501210 1 C px 24 -0.367111 5 H s + 22 -0.359541 4 H s 15 -0.298054 2 F s + 17 0.298201 2 F py 5 -0.181894 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.288436D-01 + MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.696180 6 Cl s 34 -1.658226 6 Cl s + 32 -0.435788 6 Cl py 26 -0.386605 6 Cl s + 36 0.313908 6 Cl py 6 -0.205433 1 C s + 8 -0.191030 1 C py 33 0.183800 6 Cl pz + 31 0.156612 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 8.067431D-01 + MO Center= 3.0D-01, -9.2D-01, 3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.901191 6 Cl pz 37 -0.791431 6 Cl pz + 32 0.573811 6 Cl py 36 -0.559553 6 Cl py + 9 -0.373098 1 C pz 31 0.336308 6 Cl px + 8 -0.329207 1 C py 35 -0.286863 6 Cl px + 19 0.284402 3 H s 29 -0.261843 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.123511D-01 + MO Center= 3.4D-01, -9.7D-01, 3.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.015890 6 Cl px 35 -0.922471 6 Cl px + 33 -0.487439 6 Cl pz 37 0.447063 6 Cl pz + 7 -0.368324 1 C px 27 -0.294110 6 Cl px + 23 -0.222234 5 H s 21 0.213860 4 H s + 3 0.205934 1 C px 9 0.182632 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.734697D-01 + MO Center= 1.5D-01, -5.8D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.185200 6 Cl py 34 1.137450 6 Cl s + 8 0.933603 1 C py 32 -0.811309 6 Cl py + 30 -0.788598 6 Cl s 37 -0.631362 6 Cl pz + 35 -0.522866 6 Cl px 33 0.470472 6 Cl pz + 31 0.383660 6 Cl px 4 -0.364527 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.418082D-01 + MO Center= -6.1D-02, 3.4D-01, -3.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.235921 1 C px 9 -0.716511 1 C pz + 3 -0.637135 1 C px 35 -0.568222 6 Cl px + 23 0.455883 5 H s 21 -0.453579 4 H s + 31 0.406720 6 Cl px 5 0.366112 1 C pz + 37 0.345488 6 Cl pz 33 -0.251307 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.499540D-01 + MO Center= -1.4D-01, 1.2D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.244713 1 C pz 8 0.651074 1 C py + 7 0.647238 1 C px 5 -0.621959 1 C pz + 37 -0.514865 6 Cl pz 19 -0.448737 3 H s + 36 -0.432977 6 Cl py 33 0.370177 6 Cl pz + 3 -0.332499 1 C px 32 0.314115 6 Cl py + + + center of mass + -------------- + x = 0.42765594 y = 0.58089522 z = 0.85741933 + + moments of inertia (a.u.) + ------------------ + 846.738997789052 40.267454544528 -18.815275178214 + 40.267454544528 85.436174290209 -105.880683820909 + -18.815275178214 -105.880683820909 803.924560195000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.61 1.99 0.39 1.50 1.22 1.51 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.67 0.46 0.21 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.44 2.00 1.96 5.91 1.10 2.96 0.91 2.61 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.039891 0.000000 13.295739 + 1 0 1 0 -3.131782 0.000000 20.485905 + 1 0 0 1 -2.556474 0.000000 27.039132 + + 2 2 0 0 -19.668446 0.000000 19.546382 + 2 1 1 0 -1.397554 0.000000 -12.267572 + 2 1 0 1 -1.175363 0.000000 21.506212 + 2 0 2 0 -49.001257 0.000000 388.506176 + 2 0 1 1 -9.276903 0.000000 64.796158 + 2 0 0 2 -23.271645 0.000000 58.175929 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.422199 1.112978 -0.556393 0.007369 0.060302 0.020372 + 2 F 0.460312 5.555512 2.060802 -0.002968 0.005250 -0.001014 + 3 H 0.159588 2.412919 0.762931 -0.009956 -0.042804 -0.029366 + 4 H 0.528421 1.081019 -2.331391 -0.000984 -0.003906 0.005265 + 5 H -2.391490 0.680282 -0.665686 0.003957 -0.004823 0.001660 + 6 Cl 0.787623 -2.374458 0.827319 0.002582 -0.014018 0.003082 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.64546591102294 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.45763921 0.99912533 -0.63617208 2.000 + 2 0.62133042 5.64223013 2.36509177 1.720 + 3 0.06053610 2.47176618 0.61073042 1.300 + 4 0.49330471 0.95920423 -2.42339736 1.300 + 5 -2.43304675 0.57671455 -0.76824633 1.300 + 6 0.83777127 -2.18078883 0.94957461 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 105.282 angstrom**2 + molecular volume = 64.800 angstrom**3 + G(cav/disp) = 1.386 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 89.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 89.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6511571695 4.67D-07 3.74D-07 89.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6511571695 + (electrostatic) solvation energy = 595.6511571695 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.651157169530 + One-electron energy = -1003.311146764099 + Two-electron energy = 319.451591649939 + Nuclear repulsion energy = 81.707364436612 + COSMO energy = 6.501033508018 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0757 + 2 -25.8102 + 3 -11.2266 + 4 -10.4680 + 5 -7.9317 + 6 -7.9285 + 7 -7.9285 + 8 -1.2360 + 9 -1.0810 + 10 -0.9197 + 11 -0.6151 + 12 -0.6092 + 13 -0.4803 + 14 -0.4350 + 15 -0.4335 + 16 -0.3468 + 17 -0.3466 + 18 -0.3316 + 19 0.1524 + 20 0.3055 + 21 0.3419 + 22 0.4535 + 23 0.7281 + 24 0.8065 + 25 0.8089 + 26 0.8648 + 27 0.9451 + 28 0.9561 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.235975D+00 + MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828937 2 F s 10 -0.253324 2 F s + 11 0.229590 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.080951D+00 + MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.501365 6 Cl s 34 0.407844 6 Cl s + 26 -0.399507 6 Cl s 6 0.326022 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.196849D-01 + MO Center= -9.5D-02, 1.4D-01, -1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.579693 1 C s 34 -0.339241 6 Cl s + 30 -0.296404 6 Cl s 26 0.245795 6 Cl s + 1 -0.184450 1 C s 2 0.185227 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.151490D-01 + MO Center= -1.8D-01, 6.6D-01, -1.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280397 1 C pz 19 0.242012 3 H s + 9 0.237784 1 C pz 4 0.230397 1 C py + 8 0.197145 1 C py 3 0.158717 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.091951D-01 + MO Center= -2.9D-01, 3.9D-01, -5.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.325178 1 C px 7 0.261249 1 C px + 21 0.225776 4 H s 5 -0.209241 1 C pz + 23 -0.209004 5 H s 9 -0.170275 1 C pz + 22 0.162088 4 H s 24 -0.152244 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.802659D-01 + MO Center= 2.5D-01, -6.8D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.427024 6 Cl py 36 0.338955 6 Cl py + 28 -0.201454 6 Cl py 8 -0.198891 1 C py + 33 -0.187976 6 Cl pz 4 -0.184557 1 C py + 31 -0.158561 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.350304D-01 + MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.450820 6 Cl pz 37 0.413898 6 Cl pz + 32 0.289698 6 Cl py 36 0.266389 6 Cl py + 31 0.230692 6 Cl px 35 0.211879 6 Cl px + 29 -0.209129 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.335191D-01 + MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.501993 6 Cl px 35 0.462013 6 Cl px + 33 -0.293821 6 Cl pz 37 -0.270031 6 Cl pz + 27 -0.232752 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.468371D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.522613 2 F px 12 0.414317 2 F px + 18 -0.362776 2 F pz 14 -0.287546 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.466032D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.435611 2 F pz 16 0.364352 2 F px + 14 0.344964 2 F pz 17 -0.305305 2 F py + 12 0.288763 2 F px 13 -0.242830 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.316063D-01 + MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.516587 2 F py 13 0.418403 2 F py + 20 -0.341031 3 H s 6 0.301816 1 C s + 18 0.286182 2 F pz 14 0.232324 2 F pz + 8 0.163450 1 C py 9 0.162906 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.523737D-01 + MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.761907 1 C py 6 -0.691168 1 C s + 36 0.628103 6 Cl py 34 0.426947 6 Cl s + 9 -0.349224 1 C pz 37 -0.310603 6 Cl pz + 4 0.304320 1 C py 7 -0.294550 1 C px + 32 0.264984 6 Cl py 35 -0.253696 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.054908D-01 + MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.011856 1 C s 24 -1.384069 5 H s + 22 -1.346543 4 H s 9 -0.658107 1 C pz + 7 -0.383811 1 C px 20 -0.219715 3 H s + 30 0.172659 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.419159D-01 + MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.540029 4 H s 24 -1.504388 5 H s + 7 -1.255831 1 C px 9 0.725084 1 C pz + 3 -0.246253 1 C px 8 -0.161390 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.534819D-01 + MO Center= 3.5D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.174362 3 H s 6 -0.986099 1 C s + 9 -0.963969 1 C pz 8 -0.935502 1 C py + 7 -0.430299 1 C px 24 -0.370153 5 H s + 22 -0.356776 4 H s 17 0.244619 2 F py + 15 -0.228477 2 F s 4 -0.175126 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.280520D-01 + MO Center= 5.6D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.694561 6 Cl s 34 -1.693407 6 Cl s + 32 -0.429002 6 Cl py 26 -0.381523 6 Cl s + 36 0.278937 6 Cl py 33 0.222080 6 Cl pz + 8 -0.213585 1 C py 31 0.177958 6 Cl px + 6 -0.157028 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.065035D-01 + MO Center= 3.6D-01, -9.3D-01, 4.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.895809 6 Cl pz 37 -0.801945 6 Cl pz + 32 0.652583 6 Cl py 36 -0.630019 6 Cl py + 31 0.316442 6 Cl px 35 -0.275603 6 Cl px + 8 -0.259566 1 C py 9 -0.258635 1 C pz + 29 -0.259047 6 Cl pz 19 0.248090 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.089072D-01 + MO Center= 3.7D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031594 6 Cl px 35 -0.946756 6 Cl px + 33 -0.492600 6 Cl pz 37 0.454100 6 Cl pz + 7 -0.299332 1 C px 27 -0.297782 6 Cl px + 23 -0.210702 5 H s 21 0.195522 4 H s + 3 0.182980 1 C px 32 0.178048 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.647880D-01 + MO Center= 2.1D-01, -6.3D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.277920 6 Cl s 36 1.224113 6 Cl py + 8 0.914245 1 C py 30 -0.844804 6 Cl s + 32 -0.802165 6 Cl py 37 -0.735592 6 Cl pz + 35 -0.569044 6 Cl px 33 0.511818 6 Cl pz + 31 0.389129 6 Cl px 9 -0.367078 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.451337D-01 + MO Center= -8.2D-02, 3.5D-01, -8.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.268087 1 C px 9 -0.713722 1 C pz + 3 -0.653599 1 C px 35 -0.569164 6 Cl px + 23 0.465104 5 H s 21 -0.461287 4 H s + 31 0.373934 6 Cl px 5 0.368305 1 C pz + 37 0.322550 6 Cl pz 33 -0.213913 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.560951D-01 + MO Center= -1.8D-01, 1.4D-01, -3.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219461 1 C pz 8 0.792514 1 C py + 5 -0.617195 1 C pz 7 0.591239 1 C px + 19 -0.480220 3 H s 37 -0.475888 6 Cl pz + 36 -0.428013 6 Cl py 4 -0.370448 1 C py + 33 0.305823 6 Cl pz 3 -0.302555 1 C px + + + center of mass + -------------- + x = 0.48868309 y = 0.68070333 z = 0.98423835 + + moments of inertia (a.u.) + ------------------ + 841.262136722659 26.508658451773 -26.763538051509 + 26.508658451773 106.844829268726 -125.990588789072 + -26.763538051509 -125.990588789072 782.677420268121 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.67 1.99 0.38 1.52 1.23 1.56 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.70 0.45 0.25 + 4 H 1 0.72 0.47 0.24 + 5 H 1 0.72 0.47 0.25 + 6 Cl 17 17.34 2.00 1.96 5.91 1.10 2.97 0.90 2.51 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.154063 0.000000 15.209044 + 1 0 1 0 -3.630585 0.000000 23.709098 + 1 0 0 1 -2.862304 0.000000 31.030648 + + 2 2 0 0 -19.770862 0.000000 22.829428 + 2 1 1 0 -2.375129 0.000000 -3.031631 + 2 1 0 1 -1.635696 0.000000 29.206980 + 2 0 2 0 -49.572367 0.000000 380.713935 + 2 0 1 1 -11.110207 0.000000 79.823856 + 2 0 0 2 -24.468466 0.000000 74.936033 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.457639 0.999125 -0.636172 0.000122 0.027823 0.006439 + 2 F 0.621330 5.642230 2.365092 0.000189 0.008539 0.002677 + 3 H 0.060536 2.471766 0.610730 -0.004000 -0.023298 -0.012750 + 4 H 0.493305 0.959204 -2.423397 0.000379 -0.002677 0.001504 + 5 H -2.433047 0.576715 -0.768246 0.001958 -0.003088 0.000946 + 6 Cl 0.837771 -2.180789 0.949575 0.001353 -0.007298 0.001183 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.65030938760128 - neb: sum0a,sum0b,sum0,sum0_old= 5.3589434030334698E-002 4.1916450229468633E-002 4.1916450229468633E-002 5.3589434030334698E-002 1 T 0.10000000000000002 - neb: imax,Gmax= 110 5.7884352598467019E-002 + neb: final energy -595.65115716953039 + neb: imax,Gmax= 109 0.12409848393364067 - neb: Path Energy # 7 + neb: Path Energy # 6 neb: ---------------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.75336160062886 - neb: 3 -595.71757399781472 - neb: 4 -595.66687880273162 - neb: 5 -595.63483511909669 - neb: 6 -595.63173256661219 - neb: 7 -595.63999750349342 - neb: 8 -595.64781212792366 - neb: 9 -595.65030938760128 - neb: 10 -595.64682363509269 + neb: 1 -595.76451116536055 + neb: 2 -595.75178141180993 + neb: 3 -595.71342937960992 + neb: 4 -595.66437394282832 + neb: 5 -595.63166518077333 + neb: 6 -595.62623742010157 + neb: 7 -595.63484373503593 + neb: 8 -595.64546591102294 + neb: 9 -595.65115716953039 + neb: 10 -595.64853155068727 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76264714259776 +energy= -595.764511 C -0.129967 1.217025 0.011417 F -0.349175 2.621331 -0.010145 H 0.429645 0.964579 0.895286 @@ -40343,71 +35753,71 @@ H 0.422060 0.933614 -0.867230 H -1.081276 0.715716 0.024032 Cl 0.244232 -1.971061 -0.001723 6 - energy= -595.75336160062886 -C -0.152138 1.167638 -0.036937 -F -0.259036 2.633518 0.149434 -H 0.388963 0.971877 0.830986 -H 0.393539 0.887127 -0.929359 -H -1.113845 0.670983 -0.042561 -Cl 0.278035 -1.849939 0.080075 +energy= -595.751781 +C -0.150854 1.158601 -0.037072 +F -0.259467 2.645377 0.150604 +H 0.385999 0.985889 0.829565 +H 0.397258 0.882519 -0.926354 +H -1.111894 0.666685 -0.037612 +Cl 0.274476 -1.857867 0.072506 6 - energy= -595.71757399781472 -C -0.172861 1.089593 -0.090178 -F -0.169544 2.669782 0.312690 -H 0.346062 1.003838 0.770259 -H 0.372104 0.833600 -0.992177 -H -1.148586 0.619220 -0.103590 -Cl 0.308343 -1.734829 0.154633 +energy= -595.713429 +C -0.169690 1.078315 -0.087637 +F -0.172528 2.686270 0.310805 +H 0.341897 1.021546 0.766611 +H 0.376548 0.829127 -0.984830 +H -1.143276 0.614782 -0.095563 +Cl 0.302568 -1.748836 0.142252 6 - energy= -595.66687880273162 -C -0.185313 0.975099 -0.139331 -F -0.089609 2.731308 0.466052 -H 0.302698 1.062827 0.714100 -H 0.356788 0.782822 -1.047152 -H -1.179918 0.569460 -0.153783 -Cl 0.330872 -1.640312 0.211752 +energy= -595.664374 +C -0.183706 0.974651 -0.135843 +F -0.091138 2.742501 0.465609 +H 0.296802 1.072471 0.705115 +H 0.359534 0.778193 -1.038551 +H -1.172532 0.564928 -0.147187 +Cl 0.326558 -1.651541 0.202495 6 - energy= -595.63483511909669 -C -0.190565 0.844975 -0.177998 -F -0.013890 2.794707 0.611729 -H 0.254766 1.134737 0.652231 -H 0.342960 0.735678 -1.094578 -H -1.205857 0.523481 -0.198262 -Cl 0.348105 -1.552374 0.258516 +energy= -595.631665 +C -0.192737 0.860975 -0.178160 +F -0.011952 2.800052 0.617212 +H 0.248277 1.132559 0.639673 +H 0.343246 0.729224 -1.087951 +H -1.198525 0.517187 -0.195473 +Cl 0.347210 -1.558793 0.256338 6 - energy= -595.63173256661219 -C -0.193963 0.727478 -0.210470 -F 0.065796 2.845159 0.761485 -H 0.199514 1.203218 0.577302 -H 0.325886 0.684823 -1.139205 -H -1.226922 0.475132 -0.244700 -Cl 0.365207 -1.454606 0.307226 +energy= -595.626237 +C -0.200283 0.754397 -0.215169 +F 0.069527 2.849804 0.770417 +H 0.195354 1.191671 0.566157 +H 0.325132 0.677827 -1.135437 +H -1.221712 0.467686 -0.244950 +Cl 0.367499 -1.460182 0.310621 6 - energy= -595.63999750349342 -C -0.203645 0.638313 -0.245648 -F 0.153789 2.888902 0.924496 -H 0.141408 1.255275 0.493330 -H 0.304681 0.626381 -1.186102 -H -1.248393 0.421564 -0.301430 -Cl 0.387679 -1.349230 0.366991 +energy= -595.634844 +C -0.218367 0.673387 -0.263052 +F 0.155055 2.894079 0.928372 +H 0.139766 1.238715 0.486025 +H 0.307592 0.621307 -1.184272 +H -1.245304 0.414296 -0.297852 +Cl 0.396775 -1.360581 0.382416 6 - energy= -595.64781212792366 -C -0.221156 0.578646 -0.291152 -F 0.242401 2.931611 1.089476 -H 0.083820 1.290996 0.407883 -H 0.282665 0.566159 -1.234277 -H -1.265775 0.361385 -0.355756 -Cl 0.413564 -1.247593 0.435463 +energy= -595.645466 +C -0.223418 0.588962 -0.294430 +F 0.243587 2.939849 1.090529 +H 0.084450 1.276861 0.403725 +H 0.279628 0.572050 -1.233718 +H -1.265522 0.359990 -0.352266 +Cl 0.416792 -1.256509 0.437798 6 - energy= -595.65030938760128 -C -0.239535 0.522313 -0.333997 -F 0.328803 2.977178 1.251072 -H 0.030989 1.317539 0.324147 -H 0.259914 0.506961 -1.284011 -H -1.287979 0.305409 -0.408631 -Cl 0.443327 -1.148196 0.503058 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032034 1.308002 0.323184 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 6 - energy= -595.64682363509269 +energy= -595.648532 C -0.260082 0.465317 -0.381633 F 0.414123 3.040166 1.412717 H -0.019845 1.332382 0.243257 @@ -40422,6 +35832,7 @@ Cl 0.470054 -1.059075 0.567428 nbeads = 10 nhist = 10 natoms = 6 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -40429,38 +35840,64 @@ Cl 0.470054 -1.059075 0.567428 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 7 -595.672101 -595.634835 -595.762647 -595.631733 0.05788 0.01526 0.00568 0.00517 89.4 - +@neb 6 -595.669532 -595.631665 -595.764511 -595.626237 0.12410 0.02229 0.00000 0.00000 90.4 + ok ok - it,converged= 7 F - neb: iteration # 8 - neb: using fixed point - neb: ||,= 0.11221710347842673 0.17450344625926195 - neb: taking fixed point step, running internal beads + it,converged= 6 F + neb: iteration # 7 + neb: using damped Verlet algorithm neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.28507345 2.18944018 -0.07005614 2.000 + 2 -0.49032101 4.99903991 0.28460060 1.720 + 3 0.72943203 1.86305987 1.56765117 1.300 + 4 0.75070933 1.66771970 -1.75055602 1.300 + 5 -2.10117538 1.25985346 -0.07107556 1.300 + 6 0.51868497 -3.51086195 0.13701682 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 106.867 angstrom**2 + molecular volume = 65.896 angstrom**3 + G(cav/disp) = 1.394 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -40469,31 +35906,6 @@ Cl 0.470054 -1.059075 0.567428 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28864615 2.21856929 -0.06881652 2.000 - 2 -0.48913944 4.96169227 0.27973064 1.720 - 3 0.73855649 1.81407555 1.57130753 1.300 - 4 0.73767996 1.68398508 -1.75975902 1.300 - 5 -2.10688191 1.27590451 -0.08697730 1.300 - 6 0.53068758 -3.48597526 0.16209562 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 176 ) 176 - 2 ( 24, 360 ) 360 - 3 ( 9, 134 ) 134 - 4 ( 10, 141 ) 141 - 5 ( 14, 136 ) 136 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.291 angstrom**2 - molecular volume = 55.759 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -40529,7 +35941,7 @@ Cl 0.470054 -1.059075 0.567428 - Forming initial guess at 89.5s + Forming initial guess at 90.8s Loading old vectors from job with title : @@ -40537,7 +35949,7 @@ Cl 0.470054 -1.059075 0.567428 F-CH3-Cl- NEB calculations - Starting SCF solution at 89.5s + Starting SCF solution at 90.8s @@ -40550,286 +35962,265 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.678D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7547136736 4.03D-02 1.16D-02 87.9 - 2 -595.7548227939 6.76D-04 3.30D-04 87.9 - 3 -595.7548234745 4.89D-05 2.47D-05 88.0 - 4 -595.7548232578 3.82D-06 1.78D-06 88.1 - 5 -595.7548233632 1.68D-06 5.04D-07 88.1 - 6 -595.7548232579 9.49D-07 4.51D-07 88.2 + 1 -595.7517814251 1.05D-06 4.07D-07 90.8 + 2 -595.7517814359 1.34D-07 5.37D-08 90.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7548232579 - (electrostatic) solvation energy = 595.7548232579 (******** kcal/mol) + sol phase energy = -595.7517814359 + (electrostatic) solvation energy = 595.7517814359 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.754823257871 - One-electron energy = -1001.846976530491 - Two-electron energy = 318.397480150832 - Nuclear repulsion energy = 81.168328197591 - COSMO energy = 6.526344924196 + Total SCF energy = -595.751781435930 + One-electron energy = -1000.810683775796 + Two-electron energy = 317.865706583916 + Nuclear repulsion energy = 80.584463835414 + COSMO energy = 6.608731920536 - Time for solution = 0.5s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -103.9727 - 2 -26.0997 - 3 -11.2217 - 4 -10.3616 - 5 -7.8245 - 6 -7.8244 - 7 -7.8244 - 8 -1.5177 - 9 -0.9485 - 10 -0.9267 - 11 -0.6561 - 12 -0.6429 - 13 -0.6041 - 14 -0.5084 - 15 -0.5075 - 16 -0.3629 - 17 -0.3627 - 18 -0.3595 - 19 0.3011 - 20 0.3302 - 21 0.3638 - 22 0.3819 - 23 0.7408 - 24 0.8682 - 25 0.8703 - 26 0.8770 - 27 0.9492 - 28 0.9591 + 1 -103.9770 + 2 -26.0934 + 3 -11.2241 + 4 -10.3660 + 5 -7.8289 + 6 -7.8288 + 7 -7.8288 + 8 -1.5041 + 9 -0.9530 + 10 -0.9312 + 11 -0.6528 + 12 -0.6371 + 13 -0.5915 + 14 -0.5125 + 15 -0.5122 + 16 -0.3672 + 17 -0.3670 + 18 -0.3639 + 19 0.2937 + 20 0.3199 + 21 0.3622 + 22 0.3771 + 23 0.7349 + 24 0.8627 + 25 0.8655 + 26 0.8702 + 27 0.9423 + 28 0.9551 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.485014D-01 - MO Center= 1.4D-01, -8.4D-01, 5.5D-02, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-9.530461D-01 + MO Center= 1.4D-01, -8.3D-01, 4.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.455444 6 Cl s 30 0.452624 6 Cl s - 26 -0.378444 6 Cl s 6 0.321619 1 C s + 34 0.452350 6 Cl s 30 0.449671 6 Cl s + 26 -0.375945 6 Cl s 6 0.328065 1 C s - Vector 10 Occ=2.000000D+00 E=-9.266841D-01 - MO Center= 3.6D-04, 2.1D-01, 2.9D-02, r^2= 3.3D+00 + Vector 10 Occ=2.000000D+00 E=-9.312064D-01 + MO Center= 6.7D-03, 1.6D-01, 2.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.480199 1 C s 34 -0.335233 6 Cl s - 30 -0.319691 6 Cl s 26 0.270463 6 Cl s - 15 -0.222324 2 F s 2 0.175458 1 C s - 1 -0.165779 1 C s + 6 0.480871 1 C s 34 -0.339330 6 Cl s + 30 -0.324006 6 Cl s 26 0.273996 6 Cl s + 15 -0.211882 2 F s 2 0.175418 1 C s + 1 -0.165790 1 C s - Vector 11 Occ=2.000000D+00 E=-6.561061D-01 - MO Center= -1.9D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.528148D-01 + MO Center= -1.8D-01, 1.7D+00, 7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.313737 2 F pz 14 0.290952 2 F pz - 5 0.242275 1 C pz 9 0.215594 1 C pz - 16 0.204677 2 F px 12 0.189077 2 F px - 19 0.152632 3 H s + 18 0.291783 2 F pz 14 0.270211 2 F pz + 5 0.254477 1 C pz 9 0.218156 1 C pz + 16 0.193576 2 F px 12 0.178533 2 F px + 19 0.166912 3 H s - Vector 12 Occ=2.000000D+00 E=-6.428703D-01 - MO Center= -2.4D-01, 1.9D+00, -3.8D-03, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.370629D-01 + MO Center= -2.4D-01, 1.8D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.355175 2 F px 12 0.328418 2 F px - 7 0.230002 1 C px 3 0.224939 1 C px - 18 -0.210439 2 F pz 14 -0.194558 2 F pz + 16 0.336680 2 F px 12 0.310998 2 F px + 3 0.236713 1 C px 7 0.235978 1 C px + 18 -0.202160 2 F pz 14 -0.186718 2 F pz - Vector 13 Occ=2.000000D+00 E=-6.040895D-01 - MO Center= -2.1D-01, 2.1D+00, 1.2D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.914586D-01 + MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.464824 2 F py 13 0.390973 2 F py - 4 -0.257548 1 C py 18 0.181706 2 F pz - 14 0.158255 2 F pz 8 -0.154783 1 C py + 17 0.462444 2 F py 13 0.388632 2 F py + 4 -0.249732 1 C py 18 0.194803 2 F pz + 14 0.169132 2 F pz 8 -0.164624 1 C py - Vector 14 Occ=2.000000D+00 E=-5.084188D-01 - MO Center= -1.4D-01, 1.8D+00, 2.0D-01, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-5.125412D-01 + MO Center= -2.9D-01, 1.8D+00, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.353896 2 F pz 14 0.299629 2 F pz - 16 0.284164 2 F px 12 0.240016 2 F px - 5 -0.235083 1 C pz 19 -0.225665 3 H s - 20 -0.202200 3 H s 3 -0.181430 1 C px + 16 0.454467 2 F px 12 0.385434 2 F px + 3 -0.276299 1 C px 24 0.211069 5 H s + 23 0.194017 5 H s 19 -0.159143 3 H s - Vector 15 Occ=2.000000D+00 E=-5.075192D-01 - MO Center= -2.4D-01, 1.7D+00, -1.1D-01, r^2= 1.7D+00 + Vector 15 Occ=2.000000D+00 E=-5.122327D-01 + MO Center= -9.3D-02, 1.8D+00, -1.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.348217 2 F px 12 0.293380 2 F px - 18 -0.264482 2 F pz 3 -0.236736 1 C px - 14 -0.222997 2 F pz 22 -0.223714 4 H s - 21 -0.204856 4 H s 24 0.198313 5 H s - 23 0.182847 5 H s 5 0.179074 1 C pz + 18 0.438419 2 F pz 14 0.372330 2 F pz + 5 -0.273443 1 C pz 22 0.215637 4 H s + 21 0.198130 4 H s 19 -0.151013 3 H s - Vector 16 Occ=2.000000D+00 E=-3.628814D-01 - MO Center= 2.8D-01, -1.8D+00, 8.5D-02, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.671730D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580754 6 Cl pz 33 0.549869 6 Cl pz - 29 -0.263189 6 Cl pz + 37 0.564473 6 Cl pz 33 0.534880 6 Cl pz + 29 -0.255972 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.626950D-01 - MO Center= 2.8D-01, -1.8D+00, 8.5D-02, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.670112D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.579554 6 Cl px 31 0.549096 6 Cl px - 27 -0.262779 6 Cl px + 35 0.564422 6 Cl px 31 0.535094 6 Cl px + 27 -0.256045 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.594735D-01 - MO Center= 2.8D-01, -1.8D+00, 8.7D-02, r^2= 1.4D+00 + Vector 18 Occ=2.000000D+00 E=-3.638914D-01 + MO Center= 2.7D-01, -1.8D+00, 7.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575297 6 Cl py 32 0.552033 6 Cl py - 28 -0.263424 6 Cl py + 36 0.577031 6 Cl py 32 0.553348 6 Cl py + 28 -0.264089 6 Cl py - Vector 19 Occ=0.000000D+00 E= 3.011418D-01 - MO Center= -6.7D-02, 1.1D+00, 8.8D-02, r^2= 2.7D+00 + Vector 19 Occ=0.000000D+00 E= 2.937303D-01 + MO Center= -8.5D-02, 1.2D+00, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.623333 1 C s 20 -1.161007 3 H s - 8 -0.940435 1 C py 24 -0.813773 5 H s - 22 -0.808985 4 H s 15 0.345525 2 F s - 4 -0.256348 1 C py 17 -0.236557 2 F py - 7 0.222478 1 C px + 6 1.152618 1 C s 20 -1.055947 3 H s + 8 -0.960798 1 C py 24 -0.561197 5 H s + 22 -0.538351 4 H s 15 0.428561 2 F s + 17 -0.345853 2 F py 4 -0.309800 1 C py + 7 0.269400 1 C px 9 0.242324 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.301993D-01 - MO Center= -2.9D-01, 9.9D-01, -4.0D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 3.198681D-01 + MO Center= -3.0D-01, 8.7D-01, -4.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.485739 1 C s 22 -1.055797 4 H s - 24 -0.980316 5 H s 9 -0.607456 1 C pz - 15 -0.396695 2 F s 17 0.373218 2 F py - 7 -0.353883 1 C px 8 0.255503 1 C py - 20 0.252418 3 H s 13 0.201611 2 F py + 6 1.919409 1 C s 22 -1.165942 4 H s + 24 -1.132003 5 H s 9 -0.433244 1 C pz + 17 0.313651 2 F py 15 -0.292387 2 F s + 7 -0.239460 1 C px 20 -0.239358 3 H s + 30 0.200017 6 Cl s 13 0.175735 2 F py - Vector 21 Occ=0.000000D+00 E= 3.638240D-01 - MO Center= -3.8D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.621824D-01 + MO Center= -3.6D-01, 7.8D-01, -4.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.506731 5 H s 22 1.438462 4 H s - 7 -1.193749 1 C px 9 0.657452 1 C pz - 3 -0.280738 1 C px 8 -0.166840 1 C py - 5 0.155680 1 C pz + 24 -1.507607 5 H s 22 1.464480 4 H s + 7 -1.200376 1 C px 9 0.668597 1 C pz + 3 -0.278084 1 C px 8 -0.168825 1 C py + 5 0.156173 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.818613D-01 - MO Center= 2.6D-01, 1.0D+00, 6.1D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 3.771368D-01 + MO Center= 2.7D-01, 9.9D-01, 6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.823530 3 H s 9 -1.125943 1 C pz - 6 -0.758919 1 C s 22 -0.570687 4 H s - 7 -0.566681 1 C px 24 -0.526112 5 H s - 8 -0.500173 1 C py 15 0.384181 2 F s - 17 -0.316095 2 F py 5 -0.232223 1 C pz + 20 1.938006 3 H s 9 -1.203075 1 C pz + 6 -0.680920 1 C s 22 -0.646549 4 H s + 7 -0.618458 1 C px 24 -0.595899 5 H s + 8 -0.439211 1 C py 15 0.300115 2 F s + 17 -0.257570 2 F py 5 -0.240682 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.407511D-01 - MO Center= 2.6D-01, -1.7D+00, 7.4D-02, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 7.348802D-01 + MO Center= 2.5D-01, -1.7D+00, 6.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.742984 6 Cl s 34 -1.603889 6 Cl s - 26 -0.416988 6 Cl s 6 -0.388908 1 C s - 4 -0.271671 1 C py 8 0.180941 1 C py - 20 0.179192 3 H s 32 -0.165482 6 Cl py - 36 0.155292 6 Cl py + 30 1.741988 6 Cl s 34 -1.600881 6 Cl s + 26 -0.417274 6 Cl s 6 -0.386084 1 C s + 4 -0.278873 1 C py 8 0.196274 1 C py + 20 0.169235 3 H s - Vector 24 Occ=0.000000D+00 E= 8.682299D-01 - MO Center= 2.0D-01, -1.5D+00, 9.3D-02, r^2= 2.9D+00 + Vector 24 Occ=0.000000D+00 E= 8.626564D-01 + MO Center= 1.8D-01, -1.4D+00, 4.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.075495 6 Cl pz 37 -0.993894 6 Cl pz - 9 -0.526580 1 C pz 31 -0.424680 6 Cl px - 35 0.393028 6 Cl px 29 -0.312596 6 Cl pz - 21 -0.268667 4 H s 22 -0.172264 4 H s - 5 0.170255 1 C pz 7 0.170272 1 C px + 33 1.128482 6 Cl pz 37 -1.041814 6 Cl pz + 9 -0.623968 1 C pz 29 -0.328088 6 Cl pz + 19 0.247412 3 H s 20 0.215546 3 H s + 31 0.212724 6 Cl px 21 -0.207692 4 H s + 5 0.205820 1 C pz 35 -0.196189 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.702642D-01 - MO Center= 2.5D-01, -1.5D+00, 5.0D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.655397D-01 + MO Center= 2.4D-01, -1.5D+00, 6.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.080838 6 Cl px 35 -1.000505 6 Cl px - 7 -0.501369 1 C px 33 0.430806 6 Cl pz - 37 -0.399013 6 Cl pz 27 -0.314001 6 Cl px - 9 -0.254074 1 C pz 23 -0.241506 5 H s - 19 0.191070 3 H s 20 0.173163 3 H s + 31 1.125214 6 Cl px 35 -1.041855 6 Cl px + 7 -0.527075 1 C px 27 -0.326877 6 Cl px + 23 -0.236075 5 H s 33 -0.229544 6 Cl pz + 32 0.225674 6 Cl py 37 0.212267 6 Cl pz + 36 -0.206074 6 Cl py 3 0.170024 1 C px - Vector 26 Occ=0.000000D+00 E= 8.769520D-01 - MO Center= 1.7D-01, -1.0D+00, 4.9D-02, r^2= 3.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.701519D-01 + MO Center= 1.8D-01, -1.1D+00, 4.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.032999 6 Cl py 36 -0.921823 6 Cl py - 4 -0.502774 1 C py 8 0.406607 1 C py - 6 -0.331833 1 C s 28 -0.302353 6 Cl py - 20 0.171645 3 H s + 32 1.032549 6 Cl py 36 -0.918688 6 Cl py + 4 -0.485380 1 C py 8 0.408111 1 C py + 6 -0.322344 1 C s 28 -0.302439 6 Cl py + 31 -0.225288 6 Cl px 35 0.203669 6 Cl px + 34 0.174421 6 Cl s 30 -0.164028 6 Cl s - Vector 27 Occ=0.000000D+00 E= 9.492022D-01 - MO Center= -1.7D-01, 8.4D-01, -1.6D-01, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.423375D-01 + MO Center= -1.6D-01, 7.5D-01, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.193881 1 C pz 7 0.754800 1 C px - 5 -0.620540 1 C pz 19 -0.506774 3 H s - 3 -0.405331 1 C px 33 0.375872 6 Cl pz - 37 -0.374569 6 Cl pz 23 0.286115 5 H s - 21 0.243157 4 H s 31 0.222437 6 Cl px + 9 1.178158 1 C pz 7 0.748603 1 C px + 5 -0.605904 1 C pz 19 -0.499932 3 H s + 33 0.410361 6 Cl pz 37 -0.407745 6 Cl pz + 3 -0.399749 1 C px 23 0.282635 5 H s + 31 0.244800 6 Cl px 35 -0.243528 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.590885D-01 - MO Center= -7.1D-02, 9.0D-01, 7.9D-02, r^2= 2.9D+00 + Vector 28 Occ=0.000000D+00 E= 9.551120D-01 + MO Center= -6.9D-02, 9.0D-01, 7.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.114663 1 C px 9 -0.724885 1 C pz - 3 -0.617963 1 C px 21 -0.477173 4 H s - 23 0.450900 5 H s 5 0.399531 1 C pz - 35 -0.348878 6 Cl px 31 0.346233 6 Cl px - 37 0.233824 6 Cl pz 33 -0.232593 6 Cl pz + 7 1.118377 1 C px 9 -0.731816 1 C pz + 3 -0.613224 1 C px 21 -0.479677 4 H s + 23 0.452219 5 H s 5 0.398890 1 C pz + 35 -0.346297 6 Cl px 31 0.343430 6 Cl px + 37 0.234453 6 Cl pz 33 -0.233099 6 Cl pz center of mass -------------- - x = 0.07486997 y = 0.05504829 z = 0.14319823 + x = 0.06922274 y = 0.04789567 z = 0.13192549 moments of inertia (a.u.) ------------------ - 965.987607694538 118.875343524748 0.046739475299 - 118.875343524748 27.243156640402 -4.007448586518 - 0.046739475299 -4.007448586518 979.901814368061 + 977.699082272658 118.002060857064 0.577832861915 + 118.002060857064 26.797363218643 -7.842344503281 + 0.577832861915 -7.842344503281 991.248948651230 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.54 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.79 0.48 0.30 + 1 C 6 6.23 1.99 0.39 1.53 1.04 1.29 + 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 + 3 H 1 0.76 0.51 0.25 + 4 H 1 0.78 0.48 0.29 + 5 H 1 0.78 0.49 0.30 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 Multipole analysis of the density wrt the origin @@ -40839,19 +36230,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.427224 0.000000 2.256912 - 1 0 1 0 2.235346 0.000000 3.479032 - 1 0 0 1 -0.296397 0.000000 4.584873 + 1 1 0 0 -0.408371 0.000000 2.073281 + 1 0 1 0 2.196722 0.000000 3.233980 + 1 0 0 1 -0.279579 0.000000 4.216374 - 2 2 0 0 -20.469340 0.000000 12.969503 - 2 1 1 0 2.739230 0.000000 -57.240449 - 2 1 0 1 0.006925 0.000000 0.395724 - 2 0 2 0 -41.052490 0.000000 465.436818 - 2 0 1 1 0.040235 0.000000 1.745436 - 2 0 0 2 -20.113204 0.000000 6.752656 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.410953 0.000000 12.735487 + 2 1 1 0 2.753370 0.000000 -56.798873 + 2 1 0 1 0.007606 0.000000 0.050760 + 2 0 2 0 -41.567545 0.000000 471.059579 + 2 0 1 1 -0.057952 0.000000 3.618110 + 2 0 0 2 -20.063800 0.000000 6.604604 NWChem Gradients Module ----------------------- @@ -40868,42 +36256,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.288646 2.218569 -0.068817 0.002240 -0.024697 -0.002047 - 2 F -0.489139 4.961692 0.279731 0.010408 0.019046 0.022335 - 3 H 0.738556 1.814076 1.571308 -0.011835 0.023906 -0.014054 - 4 H 0.737680 1.683985 -1.759759 0.001448 -0.012407 -0.004059 - 5 H -2.106882 1.275905 -0.086977 -0.001581 -0.012225 -0.002450 - 6 Cl 0.530688 -3.485975 0.162096 -0.000678 0.006377 0.000276 + 1 C -0.285073 2.189440 -0.070056 0.007438 -0.043145 0.002395 + 2 F -0.490321 4.999040 0.284601 0.009457 0.031860 0.024469 + 3 H 0.729432 1.863060 1.567651 -0.017414 0.028318 -0.022931 + 4 H 0.750709 1.667720 -1.750556 0.001129 -0.011783 -0.002323 + 5 H -2.101175 1.259853 -0.071076 0.000081 -0.011618 -0.001895 + 6 Cl 0.518685 -3.510862 0.137017 -0.000691 0.006368 0.000286 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75482325787107 + neb: final energy -595.75178143592996 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.32066853 2.03772002 -0.16561068 2.000 + 2 -0.32603141 5.07631734 0.58733732 1.720 + 3 0.64609260 1.93044282 1.44868531 1.300 + 4 0.71157253 1.56682439 -1.86106058 1.300 + 5 -2.16047929 1.16176952 -0.18058727 1.300 + 6 0.57177068 -3.30482299 0.26881691 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.917 angstrom**2 + molecular volume = 66.586 angstrom**3 + G(cav/disp) = 1.400 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -40912,31 +36326,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.34436066 2.06405884 -0.17413159 2.000 - 2 -0.31664163 5.02323301 0.59220773 1.720 - 3 0.65868699 1.87129146 1.45898606 1.300 - 4 0.71111198 1.59192900 -1.88253990 1.300 - 5 -2.17749224 1.17805787 -0.20661367 1.300 - 6 0.59095208 -3.26031875 0.30967233 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 173 ) 173 - 2 ( 24, 381 ) 381 - 3 ( 8, 117 ) 117 - 4 ( 12, 149 ) 149 - 5 ( 14, 134 ) 134 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 90.333 angstrom**2 - molecular volume = 55.748 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -40972,7 +36361,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 90.4s + Forming initial guess at 91.1s Loading old vectors from job with title : @@ -40980,7 +36369,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 90.4s + Starting SCF solution at 91.1s @@ -40993,296 +36382,276 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.708D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7198315722 4.44D-02 1.06D-02 88.8 - 2 -595.7199997690 1.43D-03 4.44D-04 88.9 - 3 -595.7200007493 1.50D-04 5.70D-05 88.9 - 4 -595.7200009344 2.04D-05 8.03D-06 89.0 - 5 -595.7200008693 6.56D-07 3.17D-07 89.1 + 1 -595.7134294206 1.02D-06 3.04D-07 91.2 + 2 -595.7134294258 1.33D-07 6.83D-08 91.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7200008693 - (electrostatic) solvation energy = 595.7200008693 (******** kcal/mol) + sol phase energy = -595.7134294258 + (electrostatic) solvation energy = 595.7134294258 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.720000869286 - One-electron energy = -1002.043585593138 - Two-electron energy = 318.658400422430 - Nuclear repulsion energy = 81.105719714335 - COSMO energy = 6.559464587087 + Total SCF energy = -595.713429425836 + One-electron energy = -1000.809534112077 + Two-electron energy = 318.025850107374 + Nuclear repulsion energy = 80.463155524115 + COSMO energy = 6.607099054752 - Time for solution = 0.4s + Time for solution = 0.1s Final eigenvalues ----------------- 1 - 1 -103.9741 - 2 -26.0672 - 3 -11.2290 - 4 -10.3631 - 5 -7.8259 - 6 -7.8258 - 7 -7.8258 - 8 -1.4633 - 9 -0.9557 - 10 -0.9259 - 11 -0.6441 - 12 -0.6135 - 13 -0.5498 - 14 -0.5131 - 15 -0.4995 - 16 -0.3643 - 17 -0.3641 - 18 -0.3590 - 19 0.2488 - 20 0.3088 - 21 0.3591 - 22 0.3787 - 23 0.7398 - 24 0.8633 - 25 0.8666 - 26 0.8959 - 27 0.9436 - 28 0.9586 + 1 -103.9783 + 2 -26.0594 + 3 -11.2304 + 4 -10.3673 + 5 -7.8302 + 6 -7.8301 + 7 -7.8300 + 8 -1.4518 + 9 -0.9606 + 10 -0.9316 + 11 -0.6468 + 12 -0.6112 + 13 -0.5389 + 14 -0.5132 + 15 -0.4998 + 16 -0.3683 + 17 -0.3680 + 18 -0.3631 + 19 0.2335 + 20 0.3093 + 21 0.3581 + 22 0.3788 + 23 0.7354 + 24 0.8569 + 25 0.8614 + 26 0.8903 + 27 0.9363 + 28 0.9513 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.463349D+00 + Vector 8 Occ=2.000000D+00 E=-1.451839D+00 MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.788021 2 F s 10 -0.248065 2 F s - 11 0.236907 2 F s + 15 0.790488 2 F s 10 -0.248634 2 F s + 11 0.237494 2 F s - Vector 9 Occ=2.000000D+00 E=-9.556596D-01 - MO Center= 1.2D-01, -5.8D-01, 7.8D-02, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-9.605508D-01 + MO Center= 1.0D-01, -4.8D-01, 6.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.425145 6 Cl s 34 0.422764 6 Cl s - 6 0.363781 1 C s 26 -0.354441 6 Cl s + 30 0.409322 6 Cl s 34 0.405786 6 Cl s + 6 0.383885 1 C s 26 -0.340921 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.258530D-01 - MO Center= 4.0D-02, -5.6D-02, 4.8D-02, r^2= 3.2D+00 + Vector 10 Occ=2.000000D+00 E=-9.315586D-01 + MO Center= 6.6D-02, -2.0D-01, 5.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.463870 1 C s 34 -0.376414 6 Cl s - 30 -0.355068 6 Cl s 26 0.301244 6 Cl s - 15 -0.176251 2 F s 2 0.169838 1 C s - 1 -0.159591 1 C s + 6 0.447132 1 C s 34 -0.394385 6 Cl s + 30 -0.373532 6 Cl s 26 0.316549 6 Cl s + 2 0.165598 1 C s 15 -0.161986 2 F s + 1 -0.154734 1 C s - Vector 11 Occ=2.000000D+00 E=-6.441258D-01 - MO Center= -1.7D-01, 1.5D+00, 8.2D-02, r^2= 1.6D+00 + Vector 11 Occ=2.000000D+00 E=-6.468017D-01 + MO Center= -1.4D-01, 1.4D+00, 5.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.272604 1 C pz 9 0.207963 1 C pz - 17 -0.198821 2 F py 19 0.193621 3 H s - 18 0.181164 2 F pz 3 0.179111 1 C px - 13 -0.175582 2 F py 14 0.167905 2 F pz - 16 0.154388 2 F px + 5 0.299810 1 C pz 9 0.221934 1 C pz + 19 0.209595 3 H s 17 -0.180549 2 F py + 3 0.168812 1 C px 18 0.164834 2 F pz + 13 -0.159265 2 F py 14 0.153151 2 F pz - Vector 12 Occ=2.000000D+00 E=-6.135431D-01 - MO Center= -2.0D-01, 1.6D+00, -7.3D-02, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-6.112354D-01 + MO Center= -2.3D-01, 1.4D+00, -1.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.272436 2 F px 3 0.259487 1 C px - 12 0.249756 2 F px 7 0.248023 1 C px - 18 -0.187437 2 F pz 21 0.175450 4 H s - 5 -0.174177 1 C pz 14 -0.171532 2 F pz - 9 -0.163593 1 C pz 23 -0.159920 5 H s + 3 0.284805 1 C px 7 0.259703 1 C px + 16 0.253836 2 F px 12 0.232707 2 F px + 21 0.182528 4 H s 23 -0.179972 5 H s + 5 -0.169826 1 C pz 9 -0.154739 1 C pz + 18 -0.150998 2 F pz - Vector 13 Occ=2.000000D+00 E=-5.498138D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.389106D-01 + MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.372258 2 F pz 17 0.326745 2 F py - 14 0.319683 2 F pz 13 0.272911 2 F py - 4 -0.202936 1 C py 16 0.181963 2 F px - 8 -0.177669 1 C py 12 0.157520 2 F px + 18 0.404741 2 F pz 14 0.347253 2 F pz + 17 0.297259 2 F py 13 0.248582 2 F py + 16 0.189897 2 F px 4 -0.187572 1 C py + 8 -0.176950 1 C py 12 0.163877 2 F px - Vector 14 Occ=2.000000D+00 E=-5.131360D-01 - MO Center= -2.1D-01, 2.0D+00, 6.7D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-5.131913D-01 + MO Center= -2.1D-01, 2.1D+00, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.451412 2 F px 12 0.385579 2 F px - 18 -0.237995 2 F pz 3 -0.219248 1 C px - 14 -0.202911 2 F pz 24 0.185337 5 H s - 22 -0.182825 4 H s 23 0.162623 5 H s - 21 -0.160428 4 H s + 16 0.461613 2 F px 12 0.395056 2 F px + 18 -0.262029 2 F pz 14 -0.224186 2 F pz + 3 -0.194652 1 C px 24 0.171829 5 H s + 22 -0.170879 4 H s - Vector 15 Occ=2.000000D+00 E=-4.995073D-01 - MO Center= -8.7D-02, 2.0D+00, 2.6D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.997899D-01 + MO Center= -1.1D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.342139 2 F py 18 -0.318979 2 F pz - 13 0.284304 2 F py 14 -0.273389 2 F pz - 5 0.224214 1 C pz 16 -0.200187 2 F px - 19 0.197950 3 H s 12 -0.170752 2 F px + 17 0.376949 2 F py 13 0.314322 2 F py + 18 -0.289388 2 F pz 14 -0.248741 2 F pz + 16 -0.217343 2 F px 5 0.200569 1 C pz + 12 -0.185478 2 F px 19 0.184957 3 H s - Vector 16 Occ=2.000000D+00 E=-3.643281D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.682542D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.568636 6 Cl pz 33 0.539009 6 Cl pz - 29 -0.257926 6 Cl pz + 37 0.579487 6 Cl pz 33 0.550017 6 Cl pz + 29 -0.263117 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.640709D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.680491D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.567743 6 Cl px 31 0.538579 6 Cl px - 27 -0.257667 6 Cl px + 35 0.578144 6 Cl px 31 0.549031 6 Cl px + 27 -0.262609 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.589511D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 1.8D+00 + Vector 18 Occ=2.000000D+00 E=-3.631212D-01 + MO Center= 2.9D-01, -1.6D+00, 1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.574291 6 Cl py 32 0.547378 6 Cl py - 28 -0.261369 6 Cl py + 36 0.574588 6 Cl py 32 0.547325 6 Cl py + 28 -0.261404 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.488112D-01 - MO Center= -1.9D-01, 1.4D+00, -4.0D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 2.335214D-01 + MO Center= -1.9D-01, 1.4D+00, -4.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.736309 1 C py 20 0.520895 3 H s - 17 0.426621 2 F py 15 -0.406369 2 F s - 4 0.371162 1 C py 9 -0.291692 1 C pz - 7 -0.273298 1 C px 13 0.254369 2 F py - 18 0.157930 2 F pz + 8 0.713999 1 C py 17 0.427775 2 F py + 20 0.400818 3 H s 4 0.381196 1 C py + 15 -0.381525 2 F s 13 0.260050 2 F py + 9 -0.256021 1 C pz 7 -0.241343 1 C px + 18 0.152708 2 F pz - Vector 20 Occ=0.000000D+00 E= 3.088123D-01 - MO Center= -2.1D-01, 7.4D-01, -3.8D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.092966D-01 + MO Center= -2.6D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.213122 1 C s 22 -1.290614 4 H s - 24 -1.190817 5 H s 20 -0.794619 3 H s - 8 -0.474625 1 C py 9 -0.242062 1 C pz - 1 -0.161389 1 C s + 6 2.240439 1 C s 22 -1.256310 4 H s + 24 -1.243525 5 H s 20 -0.808705 3 H s + 8 -0.481824 1 C py 9 -0.211760 1 C pz + 1 -0.159475 1 C s - Vector 21 Occ=0.000000D+00 E= 3.591318D-01 - MO Center= -3.8D-01, 7.5D-01, -4.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.580874D-01 + MO Center= -3.7D-01, 7.3D-01, -5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.471082 5 H s 22 1.459348 4 H s - 7 -1.112028 1 C px 9 0.783142 1 C pz - 3 -0.262807 1 C px 20 -0.220167 3 H s - 6 0.183038 1 C s 5 0.179000 1 C pz - 8 -0.156732 1 C py + 24 -1.492682 5 H s 22 1.480930 4 H s + 7 -1.182947 1 C px 9 0.693700 1 C pz + 3 -0.272387 1 C px 8 -0.162592 1 C py + 5 0.159954 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.787202D-01 - MO Center= 1.8D-01, 9.5D-01, 6.1D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.788232D-01 + MO Center= 2.6D-01, 9.7D-01, 6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.066955 3 H s 9 -1.209441 1 C pz - 7 -0.823603 1 C px 24 -0.820651 5 H s - 6 -0.658024 1 C s 22 -0.502952 4 H s - 8 -0.384263 1 C py 5 -0.219563 1 C pz - 15 0.199682 2 F s 17 -0.193523 2 F py + 20 2.194212 3 H s 9 -1.322882 1 C pz + 7 -0.734320 1 C px 6 -0.720421 1 C s + 24 -0.679715 5 H s 22 -0.663997 4 H s + 8 -0.356964 1 C py 5 -0.230563 1 C pz + 17 -0.158666 2 F py 15 0.152755 2 F s - Vector 23 Occ=0.000000D+00 E= 7.397885D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 + Vector 23 Occ=0.000000D+00 E= 7.353997D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.745943 6 Cl s 34 -1.599470 6 Cl s - 26 -0.419207 6 Cl s 6 -0.344686 1 C s - 4 -0.245089 1 C py 32 -0.196788 6 Cl py - 36 0.194479 6 Cl py 8 0.180233 1 C py - 20 0.161917 3 H s + 30 1.749431 6 Cl s 34 -1.602259 6 Cl s + 26 -0.420140 6 Cl s 6 -0.357104 1 C s + 4 -0.242927 1 C py 36 0.178996 6 Cl py + 32 -0.177510 6 Cl py 8 0.175142 1 C py + 20 0.155929 3 H s - Vector 24 Occ=0.000000D+00 E= 8.632872D-01 - MO Center= 1.7D-01, -1.2D+00, 1.1D-01, r^2= 3.1D+00 + Vector 24 Occ=0.000000D+00 E= 8.568882D-01 + MO Center= 1.3D-01, -1.1D+00, 3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.091266 6 Cl pz 37 -1.001940 6 Cl pz - 9 -0.693451 1 C pz 29 -0.317690 6 Cl pz - 21 -0.282036 4 H s 31 -0.265033 6 Cl px - 5 0.252459 1 C pz 35 0.243020 6 Cl px - 19 0.213433 3 H s 20 0.210446 3 H s + 33 1.044850 6 Cl pz 37 -0.957145 6 Cl pz + 9 -0.798836 1 C pz 20 0.315296 3 H s + 19 0.305785 3 H s 29 -0.304363 6 Cl pz + 5 0.282890 1 C pz 7 -0.270051 1 C px + 31 0.243733 6 Cl px 35 -0.223755 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.665755D-01 - MO Center= 2.6D-01, -1.2D+00, 8.6D-02, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.613681D-01 + MO Center= 2.5D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.094861 6 Cl px 35 -1.008566 6 Cl px - 7 -0.633313 1 C px 27 -0.318454 6 Cl px - 23 -0.282992 5 H s 9 -0.245802 1 C pz - 33 0.230541 6 Cl pz 3 0.222372 1 C px - 24 -0.215379 5 H s 20 0.212989 3 H s + 31 1.076153 6 Cl px 35 -0.990251 6 Cl px + 7 -0.608709 1 C px 27 -0.313096 6 Cl px + 33 -0.307379 6 Cl pz 37 0.282687 6 Cl pz + 23 -0.272431 5 H s 3 0.223833 1 C px + 21 0.203142 4 H s 32 0.188630 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.958662D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.902812D-01 + MO Center= 2.1D-01, -1.2D+00, 1.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.079908 6 Cl py 36 -0.968542 6 Cl py - 4 -0.414962 1 C py 28 -0.315132 6 Cl py - 8 0.306036 1 C py 6 -0.300054 1 C s - 31 -0.179499 6 Cl px 19 0.169148 3 H s - 35 0.160200 6 Cl px 23 0.155910 5 H s + 32 1.063343 6 Cl py 36 -0.953434 6 Cl py + 4 -0.394662 1 C py 6 -0.318714 1 C s + 28 -0.310369 6 Cl py 8 0.286511 1 C py + 31 -0.257740 6 Cl px 35 0.235324 6 Cl px + 33 -0.179818 6 Cl pz 37 0.165959 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.436432D-01 - MO Center= -1.5D-01, 5.5D-01, -2.1D-01, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 9.363067D-01 + MO Center= -1.3D-01, 4.1D-01, -1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.128566 1 C pz 7 0.801996 1 C px - 5 -0.583244 1 C pz 37 -0.454014 6 Cl pz - 33 0.451740 6 Cl pz 19 -0.442159 3 H s - 3 -0.424529 1 C px 23 0.310455 5 H s - 31 0.280902 6 Cl px 35 -0.282048 6 Cl px + 9 1.155416 1 C pz 7 0.733389 1 C px + 5 -0.575300 1 C pz 33 0.498669 6 Cl pz + 37 -0.499161 6 Cl pz 19 -0.435319 3 H s + 3 -0.385007 1 C px 31 0.284711 6 Cl px + 35 -0.285289 6 Cl px 23 0.282468 5 H s - Vector 28 Occ=0.000000D+00 E= 9.585932D-01 - MO Center= -9.8D-02, 7.3D-01, 5.5D-02, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.512633D-01 + MO Center= -6.6D-02, 7.0D-01, 4.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.050375 1 C px 9 -0.743780 1 C pz - 3 -0.586498 1 C px 21 -0.474341 4 H s - 23 0.427706 5 H s 5 0.420527 1 C pz - 35 -0.410735 6 Cl px 31 0.400452 6 Cl px - 37 0.301350 6 Cl pz 33 -0.294855 6 Cl pz + 7 1.065867 1 C px 9 -0.704186 1 C pz + 3 -0.595771 1 C px 21 -0.465056 4 H s + 23 0.435150 5 H s 35 -0.429801 6 Cl px + 31 0.420307 6 Cl px 5 0.389916 1 C pz + 37 0.289141 6 Cl pz 33 -0.283918 6 Cl pz center of mass -------------- - x = 0.14064048 y = 0.15755879 z = 0.28054796 + x = 0.13252462 y = 0.14529753 z = 0.26052425 moments of inertia (a.u.) ------------------ - 918.695193317892 107.852682147715 -0.907043979146 - 107.852682147715 30.610798645144 -13.334099751654 - -0.907043979146 -13.334099751654 927.885710063493 + 937.821642105678 106.838885588678 0.006059100332 + 106.838885588678 29.474878691996 -18.584985726824 + 0.006059100332 -18.584985726824 946.564773978919 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.51 0.22 - 4 H 1 0.77 0.47 0.30 + 1 C 6 6.30 1.99 0.40 1.50 1.07 1.34 + 2 F 9 9.48 1.98 0.44 2.43 1.55 3.07 + 3 H 1 0.73 0.52 0.21 + 4 H 1 0.76 0.48 0.28 5 H 1 0.76 0.48 0.28 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 @@ -41293,19 +36662,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.572889 0.000000 4.322553 - 1 0 1 0 1.741924 0.000000 6.809310 - 1 0 0 1 -0.645305 0.000000 8.919342 + 1 1 0 0 -0.538629 0.000000 4.058993 + 1 0 1 0 1.696293 0.000000 6.390222 + 1 0 0 1 -0.613431 0.000000 8.269297 - 2 2 0 0 -20.323079 0.000000 13.231698 - 2 1 1 0 2.599474 0.000000 -51.534109 - 2 1 0 1 -0.050305 0.000000 1.855370 - 2 0 2 0 -41.129275 0.000000 440.786185 - 2 0 1 1 -0.265612 0.000000 6.942866 - 2 0 0 2 -20.150446 0.000000 10.683855 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.275565 0.000000 12.722749 + 2 1 1 0 2.627127 0.000000 -51.086986 + 2 1 0 1 -0.033066 0.000000 1.210011 + 2 0 2 0 -41.881395 0.000000 450.037588 + 2 0 1 1 -0.413837 0.000000 9.376965 + 2 0 0 2 -20.074627 0.000000 10.092558 NWChem Gradients Module ----------------------- @@ -41322,42 +36688,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.344361 2.064059 -0.174132 -0.004582 -0.056866 0.000130 - 2 F -0.316642 5.023233 0.592208 0.020468 0.041928 0.043568 - 3 H 0.658687 1.871291 1.458986 -0.022538 0.042478 -0.030460 - 4 H 0.711112 1.591929 -1.882540 0.005061 -0.020280 -0.009290 - 5 H -2.177492 1.178058 -0.206614 0.002824 -0.018226 -0.004398 - 6 Cl 0.590952 -3.260319 0.309672 -0.001234 0.010964 0.000449 + 1 C -0.320669 2.037720 -0.165611 0.017452 -0.062946 0.015038 + 2 F -0.326031 5.076317 0.587337 0.017851 0.047579 0.043166 + 3 H 0.646093 1.930443 1.448685 -0.035924 0.042533 -0.051486 + 4 H 0.711573 1.566824 -1.861061 0.000193 -0.018928 -0.003120 + 5 H -2.160479 1.161770 -0.180587 0.001504 -0.018382 -0.004105 + 6 Cl 0.571771 -3.304823 0.268817 -0.001077 0.010143 0.000506 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.72000086928563 + neb: final energy -595.71342942583647 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.34715346 1.84182504 -0.25670651 2.000 + 2 -0.17222667 5.18257704 0.87987456 1.720 + 3 0.56087532 2.02667799 1.33247496 1.300 + 4 0.67942055 1.47057283 -1.96257789 1.300 + 5 -2.21576531 1.06755978 -0.27814335 1.300 + 6 0.61710631 -3.12096128 0.38265963 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 10, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 107.374 angstrom**2 + molecular volume = 66.224 angstrom**3 + G(cav/disp) = 1.397 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -41366,31 +36758,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35206258 1.84170040 -0.26690045 2.000 - 2 -0.16700253 5.14678019 0.88113992 1.720 - 3 0.57880189 1.99525987 1.35967992 1.300 - 4 0.67009524 1.48630438 -1.98999005 1.300 - 5 -2.23916192 1.08319147 -0.29955345 1.300 - 6 0.63158642 -3.08498488 0.41320507 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 177 ) 177 - 2 ( 24, 401 ) 401 - 3 ( 8, 93 ) 93 - 4 ( 11, 148 ) 148 - 5 ( 14, 141 ) 141 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 89.974 angstrom**2 - molecular volume = 55.519 angstrom**3 - G(cav/disp) = 1.310 kcal/mol ...... end of -cosmo- initialization ...... @@ -41426,7 +36793,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 91.3s + Forming initial guess at 91.4s Loading old vectors from job with title : @@ -41434,7 +36801,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 91.3s + Starting SCF solution at 91.4s @@ -41447,287 +36814,264 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.925D+04 #integrals = 1.736D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6686530944 2.26D-02 6.68D-03 89.7 - 2 -595.6687005220 3.68D-04 2.09D-04 89.8 - 3 -595.6687009154 5.41D-05 2.38D-05 89.8 - 4 -595.6687009073 8.72D-06 3.12D-06 89.9 - 5 -595.6687008917 1.13D-06 6.04D-07 90.0 - 6 -595.6687009395 2.71D-07 1.69D-07 90.0 + 1 -595.6643740154 1.38D-06 4.13D-07 91.5 + 2 -595.6643740193 1.12D-07 6.03D-08 91.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6687009395 - (electrostatic) solvation energy = 595.6687009395 (******** kcal/mol) + sol phase energy = -595.6643740193 + (electrostatic) solvation energy = 595.6643740193 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.668700939550 - One-electron energy = -1000.949027848686 - Two-electron energy = 318.310982696309 - Nuclear repulsion energy = 80.446403027974 - COSMO energy = 6.522941184853 + Total SCF energy = -595.664374019310 + One-electron energy = -1000.301197047853 + Two-electron energy = 317.945793438211 + Nuclear repulsion energy = 80.117639444062 + COSMO energy = 6.573390146270 - Time for solution = 0.5s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -103.9813 - 2 -26.0007 - 3 -11.2429 - 4 -10.3703 - 5 -7.8333 - 6 -7.8329 - 7 -7.8329 - 8 -1.3919 - 9 -0.9698 - 10 -0.9285 - 11 -0.6466 - 12 -0.6049 - 13 -0.4858 - 14 -0.4853 - 15 -0.4585 - 16 -0.3698 - 17 -0.3694 - 18 -0.3586 - 19 0.1706 - 20 0.3047 - 21 0.3526 - 22 0.3815 - 23 0.7407 - 24 0.8517 - 25 0.8549 - 26 0.9182 - 27 0.9423 - 28 0.9483 + 1 -103.9849 + 2 -25.9990 + 3 -11.2424 + 4 -10.3739 + 5 -7.8368 + 6 -7.8365 + 7 -7.8365 + 8 -1.3898 + 9 -0.9743 + 10 -0.9341 + 11 -0.6527 + 12 -0.6083 + 13 -0.4847 + 14 -0.4846 + 15 -0.4578 + 16 -0.3732 + 17 -0.3729 + 18 -0.3625 + 19 0.1637 + 20 0.3066 + 21 0.3530 + 22 0.3861 + 23 0.7373 + 24 0.8448 + 25 0.8520 + 26 0.9125 + 27 0.9349 + 28 0.9422 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.391943D+00 - MO Center= -8.9D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.389832D+00 + MO Center= -9.1D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.802407 2 F s 10 -0.250585 2 F s - 11 0.237504 2 F s + 15 0.803084 2 F s 10 -0.250684 2 F s + 11 0.237516 2 F s - Vector 9 Occ=2.000000D+00 E=-9.698470D-01 - MO Center= 9.8D-02, -4.1D-01, 6.4D-02, r^2= 2.6D+00 + Vector 9 Occ=2.000000D+00 E=-9.742706D-01 + MO Center= 7.8D-02, -3.1D-01, 5.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.403633 6 Cl s 6 0.394358 1 C s - 34 0.390137 6 Cl s 26 -0.333991 6 Cl s - 2 0.153677 1 C s + 6 0.410937 1 C s 30 0.387715 6 Cl s + 34 0.373698 6 Cl s 26 -0.320551 6 Cl s + 2 0.161791 1 C s - Vector 10 Occ=2.000000D+00 E=-9.285035D-01 - MO Center= 7.6D-02, -2.6D-01, 5.4D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.341112D-01 + MO Center= 9.7D-02, -3.8D-01, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.444280 1 C s 34 -0.409107 6 Cl s - 30 -0.381186 6 Cl s 26 0.324236 6 Cl s - 2 0.170862 1 C s 1 -0.155323 1 C s + 6 0.426111 1 C s 34 -0.423990 6 Cl s + 30 -0.397509 6 Cl s 26 0.337557 6 Cl s + 2 0.165531 1 C s - Vector 11 Occ=2.000000D+00 E=-6.466165D-01 - MO Center= -1.2D-01, 1.2D+00, 2.6D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.527044D-01 + MO Center= -1.3D-01, 1.1D+00, 1.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.332745 1 C pz 19 0.239301 3 H s - 9 0.237255 1 C pz 3 0.184442 1 C px - 17 -0.165046 2 F py + 5 0.336040 1 C pz 19 0.243232 3 H s + 9 0.234981 1 C pz 3 0.188859 1 C px + 17 -0.154704 2 F py - Vector 12 Occ=2.000000D+00 E=-6.049397D-01 - MO Center= -2.7D-01, 9.6D-01, -2.9D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.082535D-01 + MO Center= -2.6D-01, 9.4D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.334553 1 C px 7 0.266070 1 C px - 21 0.220301 4 H s 23 -0.218668 5 H s - 5 -0.196200 1 C pz 22 0.159448 4 H s - 24 -0.157872 5 H s 9 -0.156127 1 C pz + 3 0.336215 1 C px 7 0.264116 1 C px + 21 0.223227 4 H s 23 -0.219904 5 H s + 5 -0.200592 1 C pz 22 0.159759 4 H s + 9 -0.157815 1 C pz 24 -0.157358 5 H s - Vector 13 Occ=2.000000D+00 E=-4.858056D-01 - MO Center= -9.1D-02, 2.5D+00, 4.2D-01, r^2= 9.5D-01 + Vector 13 Occ=2.000000D+00 E=-4.846987D-01 + MO Center= -1.2D-01, 2.6D+00, 4.2D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.500656 2 F pz 14 0.424803 2 F pz - 16 0.305102 2 F px 12 0.258913 2 F px - 6 -0.155500 1 C s + 16 0.596074 2 F px 12 0.505206 2 F px - Vector 14 Occ=2.000000D+00 E=-4.853089D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.1D-01 + Vector 14 Occ=2.000000D+00 E=-4.846130D-01 + MO Center= -8.2D-02, 2.6D+00, 4.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.512794 2 F px 12 0.434614 2 F px - 18 -0.312480 2 F pz 14 -0.264843 2 F pz + 18 0.588898 2 F pz 14 0.499303 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.584646D-01 - MO Center= -4.7D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-4.578240D-01 + MO Center= -5.2D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.492302 2 F py 13 0.409365 2 F py - 8 -0.193077 1 C py 32 0.160857 6 Cl py + 17 0.495464 2 F py 13 0.412271 2 F py + 8 -0.198924 1 C py 32 0.162914 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.698446D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.731686D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.540854 6 Cl pz 33 0.516847 6 Cl pz - 29 -0.246879 6 Cl pz 35 0.207316 6 Cl px - 31 0.197937 6 Cl px + 37 0.578715 6 Cl pz 33 0.553622 6 Cl pz + 29 -0.264379 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.693824D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.728954D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.536935 6 Cl px 31 0.513853 6 Cl px - 27 -0.245344 6 Cl px 37 -0.208032 6 Cl pz - 33 -0.199084 6 Cl pz + 35 0.574729 6 Cl px 31 0.550170 6 Cl px + 27 -0.262678 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.585982D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 3.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.624992D-01 + MO Center= 2.8D-01, -1.1D+00, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.556387 6 Cl py 32 0.521400 6 Cl py - 28 -0.249361 6 Cl py 17 -0.209402 2 F py - 13 -0.166225 2 F py + 36 0.555362 6 Cl py 32 0.520685 6 Cl py + 28 -0.249058 6 Cl py 17 -0.209897 2 F py + 13 -0.167054 2 F py - Vector 19 Occ=0.000000D+00 E= 1.706406D-01 - MO Center= -1.9D-01, 1.3D+00, -7.1D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.636715D-01 + MO Center= -1.9D-01, 1.3D+00, -6.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.658710 1 C py 4 0.416165 1 C py - 17 0.347937 2 F py 15 -0.252873 2 F s - 13 0.227302 2 F py 6 0.176693 1 C s - 7 -0.176328 1 C px 18 0.174355 2 F pz - 36 0.163913 6 Cl py 9 -0.154997 1 C pz + 8 0.650306 1 C py 4 0.415682 1 C py + 17 0.344251 2 F py 15 -0.243402 2 F s + 13 0.226423 2 F py 6 0.181547 1 C s + 7 -0.177574 1 C px 18 0.171546 2 F pz + 36 0.161444 6 Cl py 9 -0.158810 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.046844D-01 - MO Center= -3.2D-01, 6.9D-01, -4.6D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.065778D-01 + MO Center= -3.3D-01, 6.8D-01, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.178397 1 C s 22 -1.279841 4 H s - 24 -1.258371 5 H s 20 -0.665625 3 H s - 8 -0.406874 1 C py 9 -0.289754 1 C pz - 1 -0.155718 1 C s + 6 2.192824 1 C s 22 -1.301839 4 H s + 24 -1.285227 5 H s 20 -0.630582 3 H s + 8 -0.423676 1 C py 9 -0.312820 1 C pz + 1 -0.153702 1 C s - Vector 21 Occ=0.000000D+00 E= 3.525548D-01 - MO Center= -4.1D-01, 6.9D-01, -5.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.530298D-01 + MO Center= -4.0D-01, 6.8D-01, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.496108 4 H s 24 -1.499622 5 H s - 7 -1.188868 1 C px 9 0.709697 1 C pz - 3 -0.268111 1 C px 8 -0.161630 1 C py - 5 0.158995 1 C pz + 22 1.509159 4 H s 24 -1.513829 5 H s + 7 -1.196166 1 C px 9 0.713530 1 C pz + 3 -0.267380 1 C px 8 -0.163500 1 C py + 5 0.158819 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.814938D-01 - MO Center= 2.6D-01, 1.0D+00, 6.5D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 3.861419D-01 + MO Center= 2.8D-01, 1.0D+00, 6.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.309876 3 H s 9 -1.352043 1 C pz - 6 -0.790595 1 C s 7 -0.764197 1 C px - 24 -0.659224 5 H s 22 -0.616898 4 H s - 8 -0.337523 1 C py 5 -0.216267 1 C pz + 20 2.416379 3 H s 9 -1.370952 1 C pz + 6 -0.908868 1 C s 7 -0.775998 1 C px + 24 -0.637405 5 H s 22 -0.592260 4 H s + 8 -0.353747 1 C py 5 -0.210049 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.406649D-01 - MO Center= 3.6D-01, -1.7D+00, 2.4D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.373165D-01 + MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.750818 6 Cl s 34 -1.604163 6 Cl s - 26 -0.419815 6 Cl s 6 -0.308081 1 C s - 32 -0.255297 6 Cl py 36 0.247417 6 Cl py - 4 -0.188592 1 C py + 30 1.753812 6 Cl s 34 -1.607399 6 Cl s + 26 -0.420448 6 Cl s 6 -0.331430 1 C s + 32 -0.241428 6 Cl py 36 0.235463 6 Cl py + 4 -0.188739 1 C py - Vector 24 Occ=0.000000D+00 E= 8.517283D-01 - MO Center= 1.2D-01, -9.4D-01, 7.2D-02, r^2= 3.2D+00 + Vector 24 Occ=0.000000D+00 E= 8.447611D-01 + MO Center= 9.7D-02, -8.4D-01, 1.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.035880 6 Cl pz 37 -0.938113 6 Cl pz - 9 -0.865397 1 C pz 5 0.327307 1 C pz - 20 0.313629 3 H s 19 0.302634 3 H s - 29 -0.302433 6 Cl pz 21 -0.248249 4 H s - 22 -0.206197 4 H s 32 0.199919 6 Cl py + 33 -0.948423 6 Cl pz 9 0.900284 1 C pz + 37 0.855291 6 Cl pz 7 0.360842 1 C px + 20 -0.357348 3 H s 19 -0.345974 3 H s + 5 -0.336495 1 C pz 31 -0.302155 6 Cl px + 29 0.277193 6 Cl pz 35 0.273216 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.548848D-01 - MO Center= 2.6D-01, -1.0D+00, 1.3D-01, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.520297D-01 + MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.050269 6 Cl px 35 -0.954307 6 Cl px - 7 -0.713323 1 C px 23 -0.308552 5 H s - 27 -0.306357 6 Cl px 3 0.295431 1 C px - 32 0.211794 6 Cl py 24 -0.207316 5 H s - 21 0.202534 4 H s 36 -0.190734 6 Cl py + 31 1.001612 6 Cl px 35 -0.910990 6 Cl px + 7 -0.680345 1 C px 33 -0.384206 6 Cl pz + 37 0.349714 6 Cl pz 23 -0.295499 5 H s + 27 -0.292099 6 Cl px 3 0.277732 1 C px + 21 0.248842 4 H s 9 0.197107 1 C pz - Vector 26 Occ=0.000000D+00 E= 9.181509D-01 - MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 9.124677D-01 + MO Center= 2.3D-01, -1.1D+00, 1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.063759 6 Cl py 36 -0.992375 6 Cl py - 31 -0.315672 6 Cl px 28 -0.307435 6 Cl py - 35 0.300413 6 Cl px 33 -0.286703 6 Cl pz - 37 0.275539 6 Cl pz 6 -0.263557 1 C s - 19 0.249431 3 H s 4 -0.241053 1 C py + 32 1.025220 6 Cl py 36 -0.951384 6 Cl py + 33 -0.353803 6 Cl pz 31 -0.347755 6 Cl px + 37 0.341364 6 Cl pz 35 0.331458 6 Cl px + 6 -0.296082 1 C s 28 -0.296657 6 Cl py + 9 -0.270866 1 C pz 19 0.258250 3 H s - Vector 27 Occ=0.000000D+00 E= 9.423277D-01 - MO Center= -1.0D-01, 2.3D-01, -2.1D-01, r^2= 3.5D+00 + Vector 27 Occ=0.000000D+00 E= 9.348989D-01 + MO Center= -7.5D-02, 7.0D-02, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.087137 1 C pz 7 0.810184 1 C px - 5 -0.536322 1 C pz 37 -0.475896 6 Cl pz - 33 0.463590 6 Cl pz 3 -0.427646 1 C px - 36 -0.418310 6 Cl py 32 0.391945 6 Cl py - 19 -0.363015 3 H s 23 0.337088 5 H s + 9 1.059507 1 C pz 7 0.757692 1 C px + 5 -0.511839 1 C pz 37 -0.498187 6 Cl pz + 36 -0.491313 6 Cl py 33 0.487528 6 Cl pz + 32 0.478002 6 Cl py 3 -0.389499 1 C px + 19 -0.344844 3 H s 23 0.326557 5 H s - Vector 28 Occ=0.000000D+00 E= 9.482571D-01 - MO Center= -5.4D-02, 4.4D-01, 5.0D-02, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.421548D-01 + MO Center= -4.7D-02, 4.3D-01, 4.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.982339 1 C px 9 -0.782770 1 C pz - 3 -0.545765 1 C px 35 -0.502491 6 Cl px - 31 0.480904 6 Cl px 21 -0.457037 4 H s - 5 0.424905 1 C pz 37 0.387087 6 Cl pz - 23 0.382529 5 H s 33 -0.373315 6 Cl pz + 7 1.001604 1 C px 9 -0.746849 1 C pz + 3 -0.553881 1 C px 35 -0.510902 6 Cl px + 31 0.491285 6 Cl px 21 -0.450780 4 H s + 5 0.405147 1 C pz 23 0.390654 5 H s + 37 0.376722 6 Cl pz 33 -0.364701 6 Cl pz center of mass -------------- - x = 0.19843689 y = 0.24065692 z = 0.39207603 + x = 0.19072887 y = 0.23230189 z = 0.37833411 moments of inertia (a.u.) ------------------ - 897.101141997707 95.816277889368 -2.215492272744 - 95.816277889368 36.007987451843 -28.600462023208 - -2.215492272744 -28.600462023208 899.279063888004 + 911.836534782776 95.267239788722 -1.500179944713 + 95.267239788722 35.040629219694 -32.647468551012 + -1.500179944713 -32.647468551012 913.890210327374 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.42 1.46 1.10 1.38 + 1 C 6 6.33 1.99 0.42 1.47 1.09 1.37 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 + 3 H 1 0.70 0.53 0.17 4 H 1 0.74 0.48 0.26 5 H 1 0.74 0.48 0.26 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 @@ -41739,19 +37083,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.689464 0.000000 6.131306 - 1 0 1 0 0.947401 0.000000 9.491237 - 1 0 0 1 -1.038117 0.000000 12.423479 + 1 1 0 0 -0.670017 0.000000 5.882377 + 1 0 1 0 0.934920 0.000000 9.202612 + 1 0 0 1 -1.012409 0.000000 11.975599 - 2 2 0 0 -20.088899 0.000000 13.573906 - 2 1 1 0 2.369749 0.000000 -45.024093 - 2 1 0 1 -0.123561 0.000000 3.800242 - 2 0 2 0 -43.116248 0.000000 427.909985 - 2 0 1 1 -1.234842 0.000000 15.626274 - 2 0 0 2 -20.210665 0.000000 16.216159 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.053673 0.000000 13.149804 + 2 1 1 0 2.360396 0.000000 -44.840592 + 2 1 0 1 -0.117913 0.000000 3.215504 + 2 0 2 0 -43.565527 0.000000 435.082340 + 2 0 1 1 -1.353017 0.000000 17.418237 + 2 0 0 2 -20.195593 0.000000 15.556850 NWChem Gradients Module ----------------------- @@ -41768,42 +37109,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.352063 1.841700 -0.266900 0.014860 -0.041073 0.016977 - 2 F -0.167003 5.146780 0.881140 0.019900 0.035269 0.042685 - 3 H 0.578802 1.995260 1.359680 -0.034292 0.033480 -0.051285 - 4 H 0.670095 1.486304 -1.989990 -0.000446 -0.019910 -0.003854 - 5 H -2.239162 1.083191 -0.299553 0.001364 -0.019439 -0.005042 - 6 Cl 0.631586 -3.084985 0.413205 -0.001386 0.011672 0.000518 + 1 C -0.347153 1.841825 -0.256707 0.027005 -0.037561 0.038099 + 2 F -0.172227 5.182577 0.879875 0.018829 0.036212 0.041867 + 3 H 0.560875 2.026678 1.332475 -0.048137 0.029510 -0.075875 + 4 H 0.679421 1.470573 -1.962578 -0.001826 -0.019914 0.000082 + 5 H -2.215765 1.067560 -0.278143 0.005651 -0.018729 -0.004332 + 6 Cl 0.617106 -3.120961 0.382660 -0.001523 0.010481 0.000159 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.66870093954969 + neb: final energy -595.66437401930989 neb: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36422071 1.62700675 -0.33667467 2.000 + 2 -0.02258569 5.29133442 1.16636177 1.720 + 3 0.46917608 2.14022720 1.20880747 1.300 + 4 0.64864159 1.37803481 -2.05593018 1.300 + 5 -2.26488593 0.97734204 -0.36939049 1.300 + 6 0.65613158 -2.94569328 0.48440790 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.843 angstrom**2 + molecular volume = 67.261 angstrom**3 + G(cav/disp) = 1.404 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -41812,31 +37179,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35704493 1.57547282 -0.33580544 2.000 - 2 -0.02903517 5.27450571 1.14910007 1.720 - 3 0.48884403 2.14645309 1.24730895 1.300 - 4 0.64737656 1.39923323 -2.07651517 1.300 - 5 -2.28691400 0.99828530 -0.37773825 1.300 - 6 0.65903002 -2.92569871 0.49123080 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 175 ) 175 - 2 ( 26, 424 ) 424 - 3 ( 8, 76 ) 76 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 109 - molecular surface = 90.308 angstrom**2 - molecular volume = 55.711 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -41872,7 +37214,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 92.3s + Forming initial guess at 91.8s Loading old vectors from job with title : @@ -41880,7 +37222,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 92.3s + Starting SCF solution at 91.8s @@ -41894,289 +37236,273 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.900D+04 #integrals = 1.762D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6366144844 3.29D-02 8.63D-03 90.7 - 2 -595.6367214462 1.74D-03 1.27D-03 90.7 - 3 -595.6367224795 2.78D-04 2.21D-04 90.8 - 4 -595.6367226528 4.86D-05 3.69D-05 90.9 - 5 -595.6367228289 8.23D-06 4.16D-06 91.0 - 6 -595.6367226181 1.85D-06 9.91D-07 91.0 - 7 -595.6367226862 3.32D-07 1.48D-07 91.1 + 1 -595.6316652757 1.73D-06 5.83D-07 91.8 + 2 -595.6316652739 1.75D-07 1.20D-07 91.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6367226862 - (electrostatic) solvation energy = 595.6367226862 (******** kcal/mol) + sol phase energy = -595.6316652739 + (electrostatic) solvation energy = 595.6316652739 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.636722686208 - One-electron energy = -1000.770448627055 - Two-electron energy = 318.366978285237 - Nuclear repulsion energy = 80.295610320488 - COSMO energy = 6.471137335122 + Total SCF energy = -595.631665273896 + One-electron energy = -1000.350873598303 + Two-electron energy = 318.108865922054 + Nuclear repulsion energy = 80.085357905343 + COSMO energy = 6.524984497010 - Time for solution = 0.6s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -104.0030 - 2 -25.9075 + 1 -104.0023 + 2 -25.9161 3 -11.2522 - 4 -10.3921 - 5 -7.8553 - 6 -7.8543 - 7 -7.8543 - 8 -1.3174 - 9 -0.9937 - 10 -0.9334 - 11 -0.6506 - 12 -0.6193 - 13 -0.4261 - 14 -0.4209 - 15 -0.4147 - 16 -0.3851 - 17 -0.3847 - 18 -0.3535 - 19 0.1255 - 20 0.3001 - 21 0.3481 - 22 0.4041 - 23 0.7386 - 24 0.8311 - 25 0.8377 - 26 0.9241 - 27 0.9416 - 28 0.9443 + 4 -10.3914 + 5 -7.8545 + 6 -7.8537 + 7 -7.8537 + 8 -1.3235 + 9 -0.9951 + 10 -0.9390 + 11 -0.6606 + 12 -0.6214 + 13 -0.4276 + 14 -0.4272 + 15 -0.4202 + 16 -0.3855 + 17 -0.3851 + 18 -0.3576 + 19 0.1204 + 20 0.3020 + 21 0.3480 + 22 0.4084 + 23 0.7364 + 24 0.8286 + 25 0.8381 + 26 0.9223 + 27 0.9340 + 28 0.9355 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.317411D+00 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.323484D+00 + MO Center= -1.2D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.814375 2 F s 10 -0.251530 2 F s - 11 0.233290 2 F s + 15 0.813803 2 F s 10 -0.251532 2 F s + 11 0.233770 2 F s - Vector 9 Occ=2.000000D+00 E=-9.936866D-01 - MO Center= 1.2D-01, -5.6D-01, 7.8D-02, r^2= 2.2D+00 + Vector 9 Occ=2.000000D+00 E=-9.951338D-01 + MO Center= 9.5D-02, -4.1D-01, 5.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.431515 6 Cl s 34 0.401168 6 Cl s - 6 0.375756 1 C s 26 -0.353356 6 Cl s + 30 0.408019 6 Cl s 6 0.400920 1 C s + 34 0.379463 6 Cl s 26 -0.334216 6 Cl s + 2 0.157772 1 C s - Vector 10 Occ=2.000000D+00 E=-9.334385D-01 - MO Center= 3.6D-02, -1.3D-01, 1.0D-02, r^2= 2.6D+00 + Vector 10 Occ=2.000000D+00 E=-9.390100D-01 + MO Center= 7.2D-02, -2.7D-01, 4.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.475744 1 C s 34 -0.390722 6 Cl s - 30 -0.357690 6 Cl s 26 0.304549 6 Cl s - 2 0.187413 1 C s 1 -0.166682 1 C s + 6 0.449584 1 C s 34 -0.413269 6 Cl s + 30 -0.382893 6 Cl s 26 0.325224 6 Cl s + 2 0.179361 1 C s 1 -0.158807 1 C s - Vector 11 Occ=2.000000D+00 E=-6.505806D-01 - MO Center= -1.2D-01, 9.9D-01, 7.7D-05, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.606168D-01 + MO Center= -1.3D-01, 9.9D-01, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.346163 1 C pz 9 0.253423 1 C pz - 19 0.253100 3 H s 3 0.193419 1 C px + 5 0.349893 1 C pz 19 0.255171 3 H s + 9 0.249441 1 C pz 3 0.193793 1 C px - Vector 12 Occ=2.000000D+00 E=-6.193292D-01 - MO Center= -2.8D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-6.213639D-01 + MO Center= -2.8D-01, 7.6D-01, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.348787 1 C px 7 0.257496 1 C px - 21 0.233292 4 H s 23 -0.228510 5 H s - 5 -0.209916 1 C pz 22 0.164223 4 H s - 24 -0.161372 5 H s 9 -0.155335 1 C pz + 3 0.350306 1 C px 7 0.257424 1 C px + 21 0.233421 4 H s 23 -0.229189 5 H s + 5 -0.209598 1 C pz 22 0.163539 4 H s + 24 -0.161317 5 H s 9 -0.154836 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.260579D-01 - MO Center= 1.0D-01, 7.7D-01, 3.5D-01, r^2= 4.9D+00 + Vector 13 Occ=2.000000D+00 E=-4.276107D-01 + MO Center= 6.3D-02, 1.4D+00, 4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.340113 6 Cl py 36 0.312156 6 Cl py - 18 0.297581 2 F pz 14 0.245087 2 F pz - 17 0.240135 2 F py 8 -0.219011 1 C py - 13 0.197640 2 F py 28 -0.161466 6 Cl py + 16 0.352490 2 F px 12 0.290499 2 F px + 18 0.285761 2 F pz 32 0.273429 6 Cl py + 36 0.247363 6 Cl py 14 0.235913 2 F pz + 8 -0.203887 1 C py 17 0.168794 2 F py - Vector 14 Occ=2.000000D+00 E=-4.209416D-01 - MO Center= -1.7D-02, 2.8D+00, 5.9D-01, r^2= 5.6D-01 + Vector 14 Occ=2.000000D+00 E=-4.271747D-01 + MO Center= -9.4D-03, 2.6D+00, 5.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.536275 2 F px 12 0.439767 2 F px - 18 -0.320558 2 F pz 14 -0.262782 2 F pz + 16 0.457156 2 F px 18 -0.414111 2 F pz + 12 0.375792 2 F px 14 -0.340900 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.146941D-01 - MO Center= 8.6D-03, 2.4D+00, 5.5D-01, r^2= 2.0D+00 + Vector 15 Occ=2.000000D+00 E=-4.201818D-01 + MO Center= 3.1D-02, 2.0D+00, 5.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.392664 2 F pz 17 -0.331430 2 F py - 14 0.323132 2 F pz 16 0.287381 2 F px - 13 -0.275199 2 F py 12 0.236918 2 F px - 20 0.191808 3 H s 6 -0.183248 1 C s - 36 -0.150572 6 Cl py + 17 0.402930 2 F py 13 0.334405 2 F py + 18 -0.299675 2 F pz 14 -0.247763 2 F pz + 16 -0.234924 2 F px 32 0.207429 6 Cl py + 36 0.208400 6 Cl py 12 -0.194401 2 F px + 20 -0.165766 3 H s 6 0.157482 1 C s - Vector 16 Occ=2.000000D+00 E=-3.851194D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 + Vector 16 Occ=2.000000D+00 E=-3.854881D-01 + MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.523129 6 Cl pz 33 0.513797 6 Cl pz - 29 -0.243949 6 Cl pz 35 0.216897 6 Cl px - 31 0.212493 6 Cl px + 37 0.539749 6 Cl pz 33 0.528019 6 Cl pz + 29 -0.250922 6 Cl pz 35 0.181272 6 Cl px + 31 0.176887 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.847170D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.851253D-01 + MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.521520 6 Cl px 31 0.513413 6 Cl px - 27 -0.243606 6 Cl px 37 -0.223198 6 Cl pz - 33 -0.219817 6 Cl pz + 35 0.536733 6 Cl px 31 0.525868 6 Cl px + 27 -0.249782 6 Cl px 37 -0.186862 6 Cl pz + 33 -0.183132 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.535237D-01 - MO Center= 1.6D-01, 6.2D-01, 4.3D-01, r^2= 5.5D+00 + Vector 18 Occ=2.000000D+00 E=-3.576007D-01 + MO Center= 1.8D-01, 4.4D-01, 4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.431178 6 Cl py 17 0.415975 2 F py - 32 -0.387691 6 Cl py 13 0.332766 2 F py - 28 0.185754 6 Cl py 18 0.167592 2 F pz + 36 0.446359 6 Cl py 32 0.403796 6 Cl py + 17 -0.392349 2 F py 13 -0.314577 2 F py + 28 -0.193497 6 Cl py 18 -0.173007 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.255159D-01 - MO Center= -1.5D-01, 8.6D-01, -9.4D-02, r^2= 2.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.204062D-01 + MO Center= -1.6D-01, 9.4D-01, -9.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.691742 1 C py 4 0.431430 1 C py - 36 0.280300 6 Cl py 17 0.226837 2 F py - 32 0.183572 6 Cl py 7 -0.159280 1 C px - 13 0.154009 2 F py + 8 0.673962 1 C py 4 0.428513 1 C py + 36 0.258557 6 Cl py 17 0.231620 2 F py + 32 0.175831 6 Cl py 7 -0.166931 1 C px + 13 0.157859 2 F py 18 0.154229 2 F pz - Vector 20 Occ=0.000000D+00 E= 3.001183D-01 - MO Center= -4.0D-01, 6.3D-01, -5.9D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 3.020119D-01 + MO Center= -4.0D-01, 6.1D-01, -6.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.131194 1 C s 24 -1.325758 5 H s - 22 -1.318620 4 H s 20 -0.441160 3 H s - 9 -0.427090 1 C pz 8 -0.242657 1 C py - 7 -0.217187 1 C px 1 -0.154405 1 C s + 6 2.136708 1 C s 22 -1.344974 4 H s + 24 -1.338677 5 H s 9 -0.442517 1 C pz + 20 -0.411262 3 H s 8 -0.315250 1 C py + 7 -0.208136 1 C px 1 -0.151902 1 C s - Vector 21 Occ=0.000000D+00 E= 3.480765D-01 - MO Center= -4.3D-01, 6.3D-01, -6.5D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.479511D-01 + MO Center= -4.3D-01, 6.2D-01, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.541512 4 H s 24 -1.531563 5 H s - 7 -1.227225 1 C px 9 0.724665 1 C pz - 3 -0.263213 1 C px 8 -0.163683 1 C py - 5 0.155131 1 C pz + 22 1.538611 4 H s 24 -1.538744 5 H s + 7 -1.223413 1 C px 9 0.721290 1 C pz + 3 -0.264255 1 C px 8 -0.164945 1 C py + 5 0.155550 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.040555D-01 - MO Center= 2.8D-01, 1.1D+00, 6.9D-01, r^2= 2.2D+00 + Vector 22 Occ=0.000000D+00 E= 4.084211D-01 + MO Center= 2.9D-01, 1.1D+00, 7.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.437987 3 H s 9 -1.331461 1 C pz - 6 -0.978978 1 C s 7 -0.726640 1 C px - 24 -0.565154 5 H s 22 -0.530693 4 H s - 8 -0.474430 1 C py 5 -0.200660 1 C pz - 15 -0.178330 2 F s + 20 2.567585 3 H s 9 -1.368296 1 C pz + 6 -1.118862 1 C s 7 -0.749064 1 C px + 24 -0.549157 5 H s 22 -0.512151 4 H s + 8 -0.478369 1 C py 5 -0.193051 1 C pz + 15 -0.171955 2 F s - Vector 23 Occ=0.000000D+00 E= 7.385788D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 7.363678D-01 + MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.742711 6 Cl s 34 -1.612205 6 Cl s - 26 -0.413811 6 Cl s 32 -0.324924 6 Cl py - 36 0.294081 6 Cl py 6 -0.254779 1 C s + 30 1.746200 6 Cl s 34 -1.611830 6 Cl s + 26 -0.415485 6 Cl s 32 -0.305850 6 Cl py + 6 -0.292728 1 C s 36 0.282066 6 Cl py - Vector 24 Occ=0.000000D+00 E= 8.310643D-01 - MO Center= 1.5D-01, -8.8D-01, 8.2D-02, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.285684D-01 + MO Center= 1.2D-01, -7.9D-01, 4.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.939045 6 Cl pz 37 -0.832719 6 Cl pz - 9 -0.781472 1 C pz 31 0.340921 6 Cl px - 19 0.330490 3 H s 5 0.324134 1 C pz - 7 -0.313701 1 C px 35 -0.301933 6 Cl px - 32 0.299358 6 Cl py 29 -0.274963 6 Cl pz + 33 -0.902733 6 Cl pz 9 0.859041 1 C pz + 37 0.799142 6 Cl pz 7 0.363534 1 C px + 19 -0.354369 3 H s 5 -0.339917 1 C pz + 31 -0.339508 6 Cl px 20 -0.325680 3 H s + 32 -0.312296 6 Cl py 35 0.300340 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.376834D-01 - MO Center= 2.5D-01, -9.1D-01, 1.8D-01, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.380783D-01 + MO Center= 2.5D-01, -8.8D-01, 1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.972131 6 Cl px 35 -0.870678 6 Cl px - 7 -0.664345 1 C px 33 -0.408497 6 Cl pz - 37 0.367018 6 Cl pz 3 0.296581 1 C px - 23 -0.291597 5 H s 27 -0.284007 6 Cl px - 21 0.259577 4 H s 9 0.252852 1 C pz + 31 0.959282 6 Cl px 35 -0.861494 6 Cl px + 7 -0.686930 1 C px 33 -0.423284 6 Cl pz + 37 0.381223 6 Cl pz 3 0.298131 1 C px + 23 -0.296225 5 H s 27 -0.280178 6 Cl px + 9 0.267402 1 C pz 21 0.268597 4 H s - Vector 26 Occ=0.000000D+00 E= 9.241355D-01 - MO Center= 2.0D-01, -1.0D+00, 1.2D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 9.223352D-01 + MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.156703 6 Cl py 32 1.102667 6 Cl py - 34 -0.502519 6 Cl s 30 0.459168 6 Cl s - 8 -0.327834 1 C py 28 -0.312278 6 Cl py - 21 0.289759 4 H s 23 0.278474 5 H s - 35 0.279637 6 Cl px 31 -0.270066 6 Cl px + 36 -1.061194 6 Cl py 32 1.044769 6 Cl py + 34 -0.414959 6 Cl s 30 0.392630 6 Cl s + 35 0.374936 6 Cl px 31 -0.368004 6 Cl px + 37 0.358833 6 Cl pz 33 -0.352648 6 Cl pz + 8 -0.316779 1 C py 28 -0.297415 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.415580D-01 - MO Center= 8.1D-02, 2.7D-01, -3.5D-02, r^2= 3.4D+00 + Vector 27 Occ=0.000000D+00 E= 9.340481D-01 + MO Center= 3.1D-02, 1.3D-01, -1.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.302065 1 C px 3 -0.684786 1 C px - 35 -0.684300 6 Cl px 31 0.630034 6 Cl px - 23 0.469359 5 H s 21 -0.295400 4 H s - 8 0.230916 1 C py 24 0.181381 5 H s - 27 -0.175685 6 Cl px 19 -0.150391 3 H s + 7 1.179308 1 C px 3 -0.614734 1 C px + 9 0.601957 1 C pz 35 -0.565820 6 Cl px + 31 0.532107 6 Cl px 23 0.462174 5 H s + 36 -0.419403 6 Cl py 32 0.373849 6 Cl py + 19 -0.278885 3 H s 5 -0.273722 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.443072D-01 - MO Center= -1.8D-01, 9.3D-02, -8.1D-02, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.355454D-01 + MO Center= -1.3D-01, 1.8D-01, 3.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.372197 1 C pz 37 -0.719714 6 Cl pz - 5 -0.694870 1 C pz 33 0.669136 6 Cl pz - 19 -0.383298 3 H s 21 0.354532 4 H s - 20 -0.242537 3 H s 7 0.205874 1 C px - 22 0.197938 4 H s 29 -0.186933 6 Cl pz + 9 1.202433 1 C pz 37 -0.632962 6 Cl pz + 5 -0.609767 1 C pz 33 0.595581 6 Cl pz + 7 -0.517152 1 C px 21 0.482964 4 H s + 35 0.325366 6 Cl px 31 -0.296709 6 Cl px + 3 0.280107 1 C px 19 -0.206691 3 H s center of mass -------------- - x = 0.24712979 y = 0.30995546 z = 0.48938151 + x = 0.24624154 y = 0.31271225 z = 0.49038572 moments of inertia (a.u.) ------------------ - 883.056775743396 82.699042953324 -3.912102255523 - 82.699042953324 42.866156566824 -47.467413643462 - -3.912102255523 -47.467413643462 877.098848623172 + 892.552530256153 82.598541345747 -3.825244190974 + 82.598541345747 42.978866142356 -49.588312584370 + -3.825244190974 -49.588312584370 886.150552858659 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.17 + 1 C 6 6.35 1.99 0.44 1.45 1.11 1.36 + 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 + 3 H 1 0.67 0.51 0.16 4 H 1 0.72 0.48 0.24 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.84 2.00 1.96 5.91 1.06 2.94 0.97 3.01 + 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -42185,19 +37511,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.776762 0.000000 7.649231 - 1 0 1 0 -0.346552 0.000000 11.730482 - 1 0 0 1 -1.486060 0.000000 15.471047 + 1 1 0 0 -0.794324 0.000000 7.618573 + 1 0 1 0 -0.216846 0.000000 11.802869 + 1 0 0 1 -1.492286 0.000000 15.495629 - 2 2 0 0 -19.768547 0.000000 14.043964 - 2 1 1 0 1.726789 0.000000 -37.859379 - 2 1 0 1 -0.239338 0.000000 6.051923 - 2 0 2 0 -46.310845 0.000000 418.353190 - 2 0 1 1 -3.183412 0.000000 26.336484 - 2 0 0 2 -20.527462 0.000000 22.673082 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.784484 0.000000 13.889749 + 2 1 1 0 1.720436 0.000000 -37.803648 + 2 1 0 1 -0.253714 0.000000 5.972065 + 2 0 2 0 -46.253480 0.000000 422.812486 + 2 0 1 1 -3.184947 0.000000 27.393228 + 2 0 0 2 -20.570360 0.000000 22.737278 NWChem Gradients Module ----------------------- @@ -42214,42 +37537,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.357045 1.575473 -0.335805 0.013713 0.013738 0.028031 - 2 F -0.029035 5.274506 1.149100 0.010695 0.012467 0.021871 - 3 H 0.488844 2.146453 1.247309 -0.029009 -0.001143 -0.050865 - 4 H 0.647377 1.399233 -2.076515 -0.000964 -0.013811 0.001702 - 5 H -2.286914 0.998285 -0.377738 0.005353 -0.013458 -0.002391 - 6 Cl 0.659030 -2.925699 0.491231 0.000212 0.002209 0.001653 + 1 C -0.364221 1.627007 -0.336675 0.027855 0.021381 0.054743 + 2 F -0.022586 5.291334 1.166362 0.011819 0.014208 0.023561 + 3 H 0.469176 2.140227 1.208807 -0.046026 -0.007397 -0.081632 + 4 H 0.648642 1.378035 -2.055930 -0.002600 -0.016880 0.004730 + 5 H -2.264886 0.977342 -0.369390 0.009397 -0.015418 -0.002217 + 6 Cl 0.656132 -2.945693 0.484408 -0.000444 0.004107 0.000816 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 5 - neb: final energy -595.63672268620758 + neb: final energy -595.63166527389592 neb: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.37847931 1.42560513 -0.40661119 2.000 + 2 0.13138766 5.38535156 1.45587804 1.720 + 3 0.36916567 2.25193294 1.06988312 1.300 + 4 0.61441120 1.28090767 -2.14566674 1.300 + 5 -2.30870165 0.88379977 -0.46288952 1.300 + 6 0.69447340 -2.75934465 0.58698829 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.971 angstrom**2 + molecular volume = 66.906 angstrom**3 + G(cav/disp) = 1.400 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -42258,31 +37607,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35695528 1.33910877 -0.38936699 2.000 - 2 0.11851165 5.37134782 1.42675364 1.720 - 3 0.38177941 2.28752349 1.10364095 1.300 - 4 0.61689526 1.30371406 -2.15552617 1.300 - 5 -2.32445009 0.90828819 -0.46245250 1.300 - 6 0.68647556 -2.74173091 0.57453203 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 26, 445 ) 445 - 3 ( 7, 44 ) 44 - 4 ( 14, 160 ) 160 - 5 ( 14, 149 ) 149 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 110 - molecular surface = 90.659 angstrom**2 - molecular volume = 55.947 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -42318,7 +37642,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 93.4s + Forming initial guess at 92.1s Loading old vectors from job with title : @@ -42326,7 +37650,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 93.4s + Starting SCF solution at 92.2s @@ -42340,289 +37664,271 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.895D+04 #integrals = 1.777D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6343698052 5.12D-02 1.70D-02 91.7 - 2 -595.6346689822 3.37D-03 2.09D-03 91.8 - 3 -595.6346743306 6.72D-04 4.78D-04 91.9 - 4 -595.6346746297 1.37D-04 9.91D-05 92.0 - 5 -595.6346747929 2.68D-05 1.94D-05 92.1 - 6 -595.6346747430 5.54D-06 3.83D-06 92.2 - 7 -595.6346748059 2.26D-07 1.05D-07 92.2 + 1 -595.6262375200 1.83D-06 6.73D-07 92.2 + 2 -595.6262375310 1.34D-07 8.17D-08 92.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6346748059 - (electrostatic) solvation energy = 595.6346748059 (******** kcal/mol) + sol phase energy = -595.6262375310 + (electrostatic) solvation energy = 595.6262375310 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.634674805932 - One-electron energy = -1002.053934171674 - Two-electron energy = 319.023822422982 - Nuclear repulsion energy = 80.968224985907 - COSMO energy = 6.427211956853 + Total SCF energy = -595.626237531023 + One-electron energy = -1001.202082272421 + Two-electron energy = 318.576444314884 + Nuclear repulsion energy = 80.512349636685 + COSMO energy = 6.487050789829 - Time for solution = 0.6s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -104.0336 - 2 -25.8450 - 3 -11.2406 - 4 -10.4232 - 5 -7.8865 - 6 -7.8848 - 7 -7.8848 - 8 -1.2698 - 9 -1.0221 - 10 -0.9296 - 11 -0.6355 - 12 -0.6160 - 13 -0.4324 - 14 -0.4071 - 15 -0.4058 - 16 -0.3748 - 17 -0.3702 - 18 -0.3412 - 19 0.1212 - 20 0.3014 - 21 0.3470 - 22 0.4471 - 23 0.7344 - 24 0.8155 - 25 0.8237 - 26 0.9056 - 27 0.9443 - 28 0.9526 + 1 -104.0282 + 2 -25.8504 + 3 -11.2471 + 4 -10.4176 + 5 -7.8809 + 6 -7.8794 + 7 -7.8794 + 8 -1.2736 + 9 -1.0193 + 10 -0.9392 + 11 -0.6542 + 12 -0.6238 + 13 -0.4264 + 14 -0.4040 + 15 -0.4029 + 16 -0.3790 + 17 -0.3742 + 18 -0.3453 + 19 0.1093 + 20 0.3008 + 21 0.3458 + 22 0.4460 + 23 0.7329 + 24 0.8150 + 25 0.8254 + 26 0.9095 + 27 0.9340 + 28 0.9386 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.269775D+00 - MO Center= 6.3D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 + Vector 8 Occ=2.000000D+00 E=-1.273582D+00 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.820088 2 F s 10 -0.251889 2 F s - 11 0.230125 2 F s + 15 0.820296 2 F s 10 -0.251927 2 F s + 11 0.230336 2 F s - Vector 9 Occ=2.000000D+00 E=-1.022137D+00 - MO Center= 1.9D-01, -7.9D-01, 1.4D-01, r^2= 1.8D+00 + Vector 9 Occ=2.000000D+00 E=-1.019257D+00 + MO Center= 1.6D-01, -6.5D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.480359 6 Cl s 34 0.429879 6 Cl s - 26 -0.389499 6 Cl s 6 0.328088 1 C s + 30 0.455132 6 Cl s 34 0.409468 6 Cl s + 26 -0.369642 6 Cl s 6 0.362235 1 C s - Vector 10 Occ=2.000000D+00 E=-9.295895D-01 - MO Center= -4.0D-02, 1.2D-01, -7.1D-02, r^2= 2.3D+00 + Vector 10 Occ=2.000000D+00 E=-9.391832D-01 + MO Center= 1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.537517 1 C s 34 -0.342920 6 Cl s - 30 -0.305349 6 Cl s 26 0.259257 6 Cl s - 2 0.199203 1 C s 1 -0.182426 1 C s + 6 0.508301 1 C s 34 -0.371348 6 Cl s + 30 -0.338160 6 Cl s 26 0.286431 6 Cl s + 2 0.194566 1 C s 1 -0.175148 1 C s - Vector 11 Occ=2.000000D+00 E=-6.355145D-01 - MO Center= -1.2D-01, 9.0D-01, -2.3D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.541580D-01 + MO Center= -1.4D-01, 9.0D-01, -5.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.336207 1 C pz 9 0.261008 1 C pz - 19 0.250318 3 H s 3 0.182369 1 C px - 4 0.154412 1 C py + 5 0.343469 1 C pz 9 0.257850 1 C pz + 19 0.255181 3 H s 3 0.187123 1 C px + 4 0.157321 1 C py - Vector 12 Occ=2.000000D+00 E=-6.159524D-01 - MO Center= -2.9D-01, 6.3D-01, -4.1D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-6.237658D-01 + MO Center= -2.9D-01, 6.6D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.345305 1 C px 7 0.257446 1 C px - 21 0.232066 4 H s 23 -0.226860 5 H s - 5 -0.207420 1 C pz 22 0.165876 4 H s - 24 -0.163744 5 H s 9 -0.155986 1 C pz + 3 0.348861 1 C px 7 0.256190 1 C px + 21 0.234223 4 H s 23 -0.228183 5 H s + 5 -0.210511 1 C pz 22 0.163333 4 H s + 24 -0.161007 5 H s 9 -0.156164 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.323621D-01 - MO Center= 2.3D-01, -6.2D-01, 2.6D-01, r^2= 3.4D+00 + Vector 13 Occ=2.000000D+00 E=-4.264385D-01 + MO Center= 2.4D-01, -5.7D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.466498 6 Cl py 36 0.432826 6 Cl py - 28 -0.221909 6 Cl py 8 -0.179460 1 C py - 17 0.158009 2 F py + 32 0.463219 6 Cl py 36 0.437666 6 Cl py + 28 -0.220472 6 Cl py 8 -0.176370 1 C py + 17 0.166995 2 F py - Vector 14 Occ=2.000000D+00 E=-4.071383D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-4.040131D-01 + MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.498464 6 Cl pz 37 0.485918 6 Cl pz - 31 0.259400 6 Cl px 35 0.252941 6 Cl px - 29 -0.234569 6 Cl pz + 33 0.504585 6 Cl pz 37 0.497348 6 Cl pz + 31 0.241313 6 Cl px 29 -0.237988 6 Cl pz + 35 0.237866 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.057639D-01 - MO Center= 3.5D-01, -1.4D+00, 2.9D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-4.028538D-01 + MO Center= 3.6D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.501764 6 Cl px 35 0.489237 6 Cl px - 33 -0.272660 6 Cl pz 37 -0.265851 6 Cl pz - 27 -0.235930 6 Cl px + 31 0.507230 6 Cl px 35 0.499652 6 Cl px + 33 -0.254894 6 Cl pz 37 -0.251207 6 Cl pz + 27 -0.239051 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.748359D-01 - MO Center= 6.1D-02, 2.8D+00, 7.5D-01, r^2= 4.9D-01 + Vector 16 Occ=2.000000D+00 E=-3.789965D-01 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.549992 2 F px 12 0.440667 2 F px - 18 -0.316689 2 F pz 14 -0.253763 2 F pz + 16 0.554010 2 F px 12 0.444479 2 F px + 18 -0.307688 2 F pz 14 -0.247063 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.702483D-01 - MO Center= 6.8D-02, 2.7D+00, 7.4D-01, r^2= 8.7D-01 + Vector 17 Occ=2.000000D+00 E=-3.742371D-01 + MO Center= 7.5D-02, 2.7D+00, 7.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.499635 2 F pz 14 0.398822 2 F pz - 16 0.315224 2 F px 12 0.253086 2 F px - 20 0.234606 3 H s 17 -0.192535 2 F py - 6 -0.179945 1 C s 13 -0.163891 2 F py + 18 0.482649 2 F pz 14 0.385817 2 F pz + 16 0.301308 2 F px 20 0.251253 3 H s + 17 -0.244805 2 F py 12 0.242245 2 F px + 13 -0.206025 2 F py 6 -0.198415 1 C s - Vector 18 Occ=2.000000D+00 E=-3.412396D-01 - MO Center= 9.9D-02, 2.1D+00, 6.5D-01, r^2= 3.0D+00 + Vector 18 Occ=2.000000D+00 E=-3.453026D-01 + MO Center= 1.1D-01, 2.0D+00, 6.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.536608 2 F py 13 0.431523 2 F py - 36 -0.248516 6 Cl py 6 0.221823 1 C s - 32 -0.212363 6 Cl py 18 0.196360 2 F pz - 9 0.157795 1 C pz 14 0.154950 2 F pz + 17 0.515750 2 F py 13 0.414839 2 F py + 36 -0.264832 6 Cl py 18 0.233072 2 F pz + 32 -0.228059 6 Cl py 6 0.197583 1 C s + 14 0.184080 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.211721D-01 - MO Center= -9.0D-02, 4.0D-01, -9.7D-02, r^2= 2.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.093096D-01 + MO Center= -1.2D-01, 5.3D-01, -1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.747473 1 C py 36 0.425390 6 Cl py - 4 0.405330 1 C py 32 0.239781 6 Cl py - 6 -0.211651 1 C s 7 -0.177732 1 C px - 34 0.173820 6 Cl s + 8 0.724406 1 C py 4 0.409275 1 C py + 36 0.379982 6 Cl py 32 0.225844 6 Cl py + 7 -0.184392 1 C px 9 -0.153057 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.013927D-01 - MO Center= -4.5D-01, 5.8D-01, -6.6D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.008274D-01 + MO Center= -4.4D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.080438 1 C s 24 -1.367000 5 H s - 22 -1.339898 4 H s 9 -0.544684 1 C pz - 7 -0.312140 1 C px 20 -0.298713 3 H s - 1 -0.150186 1 C s + 6 2.092968 1 C s 24 -1.371928 5 H s + 22 -1.362519 4 H s 9 -0.538873 1 C pz + 7 -0.283563 1 C px 20 -0.277021 3 H s + 8 -0.222758 1 C py - Vector 21 Occ=0.000000D+00 E= 3.469816D-01 - MO Center= -4.3D-01, 5.9D-01, -6.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.457551D-01 + MO Center= -4.4D-01, 5.7D-01, -6.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.551780 4 H s 24 -1.528599 5 H s - 7 -1.245060 1 C px 9 0.727071 1 C pz - 3 -0.256769 1 C px 8 -0.165601 1 C py - 5 0.150600 1 C pz + 22 1.552458 4 H s 24 -1.543457 5 H s + 7 -1.242698 1 C px 9 0.725271 1 C pz + 3 -0.259121 1 C px 8 -0.165736 1 C py + 5 0.151352 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.470628D-01 - MO Center= 2.4D-01, 1.2D+00, 6.5D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.459717D-01 + MO Center= 2.5D-01, 1.2D+00, 6.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.496252 3 H s 9 -1.253045 1 C pz - 6 -1.136124 1 C s 8 -0.696955 1 C py - 7 -0.637979 1 C px 24 -0.455423 5 H s - 22 -0.437937 4 H s 15 -0.310249 2 F s - 17 0.274211 2 F py 5 -0.192016 1 C pz + 20 2.641513 3 H s 9 -1.325136 1 C pz + 6 -1.257569 1 C s 7 -0.687050 1 C px + 8 -0.683082 1 C py 24 -0.474713 5 H s + 22 -0.447607 4 H s 15 -0.291402 2 F s + 17 0.258664 2 F py 5 -0.183555 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.344215D-01 - MO Center= 4.5D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.329455D-01 + MO Center= 4.5D-01, -1.7D+00, 3.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.723187 6 Cl s 34 -1.627566 6 Cl s - 26 -0.402063 6 Cl s 32 -0.397179 6 Cl py - 36 0.325717 6 Cl py 6 -0.215157 1 C s + 30 1.730236 6 Cl s 34 -1.621762 6 Cl s + 26 -0.406124 6 Cl s 32 -0.367651 6 Cl py + 36 0.313960 6 Cl py 6 -0.258795 1 C s - Vector 24 Occ=0.000000D+00 E= 8.154878D-01 - MO Center= 2.2D-01, -9.3D-01, 1.8D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.149822D-01 + MO Center= 1.8D-01, -8.4D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.925445 6 Cl pz 37 -0.813237 6 Cl pz - 9 -0.574138 1 C pz 32 0.389345 6 Cl py - 31 0.387089 6 Cl px 36 -0.368238 6 Cl py - 35 -0.336363 6 Cl px 19 0.314747 3 H s - 8 -0.284422 1 C py 5 0.278331 1 C pz + 33 0.897856 6 Cl pz 37 -0.785232 6 Cl pz + 9 -0.704633 1 C pz 32 0.395425 6 Cl py + 36 -0.366493 6 Cl py 31 0.351600 6 Cl px + 19 0.341359 3 H s 8 -0.336104 1 C py + 5 0.304947 1 C pz 35 -0.304227 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.236887D-01 - MO Center= 2.8D-01, -9.8D-01, 2.2D-01, r^2= 2.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.253935D-01 + MO Center= 2.7D-01, -9.2D-01, 2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.979867 6 Cl px 35 -0.878109 6 Cl px - 7 -0.523921 1 C px 33 -0.475131 6 Cl pz - 37 0.428192 6 Cl pz 27 -0.285436 6 Cl px - 3 0.256699 1 C px 23 -0.256144 5 H s - 9 0.248240 1 C pz 21 0.244596 4 H s + 31 0.969573 6 Cl px 35 -0.868076 6 Cl px + 7 -0.595798 1 C px 33 -0.452234 6 Cl pz + 37 0.407358 6 Cl pz 27 -0.282699 6 Cl px + 3 0.275389 1 C px 23 -0.272525 5 H s + 9 0.260418 1 C pz 21 0.255217 4 H s - Vector 26 Occ=0.000000D+00 E= 9.056166D-01 - MO Center= 1.4D-01, -7.2D-01, 7.3D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 9.094970D-01 + MO Center= 1.6D-01, -7.7D-01, 9.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.217669 6 Cl py 32 -0.992476 6 Cl py - 34 0.827279 6 Cl s 8 0.665083 1 C py - 30 -0.657450 6 Cl s 35 -0.355370 6 Cl px - 37 -0.322581 6 Cl pz 31 0.300721 6 Cl px - 21 -0.279722 4 H s 28 0.275957 6 Cl py + 36 1.156504 6 Cl py 32 -0.989389 6 Cl py + 34 0.721795 6 Cl s 8 0.613843 1 C py + 30 -0.595847 6 Cl s 35 -0.376141 6 Cl px + 37 -0.377399 6 Cl pz 33 0.338077 6 Cl pz + 31 0.332934 6 Cl px 28 0.276518 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.443282D-01 - MO Center= 1.7D-02, 3.0D-01, 2.3D-02, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.340074D-01 + MO Center= 1.3D-02, 2.9D-01, 1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.250962 1 C px 3 -0.642983 1 C px - 35 -0.618232 6 Cl px 9 -0.572112 1 C pz - 31 0.514550 6 Cl px 23 0.454633 5 H s - 21 -0.404108 4 H s 5 0.296241 1 C pz - 37 0.293432 6 Cl pz 33 -0.245627 6 Cl pz + 7 1.217701 1 C px 3 -0.629402 1 C px + 35 -0.629496 6 Cl px 9 -0.544239 1 C pz + 31 0.545387 6 Cl px 23 0.446875 5 H s + 21 -0.392811 4 H s 37 0.298159 6 Cl pz + 5 0.287230 1 C pz 33 -0.259646 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.525713D-01 - MO Center= -1.3D-01, 6.7D-02, -1.8D-01, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.386339D-01 + MO Center= -1.1D-01, 4.5D-02, -1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.299834 1 C pz 5 -0.664936 1 C pz - 37 -0.662497 6 Cl pz 7 0.559835 1 C px - 33 0.557568 6 Cl pz 19 -0.431205 3 H s - 8 0.419143 1 C py 3 -0.304813 1 C px - 35 -0.288273 6 Cl px 20 -0.274758 3 H s + 9 1.291270 1 C pz 37 -0.658809 6 Cl pz + 5 -0.639291 1 C pz 33 0.581555 6 Cl pz + 7 0.563518 1 C px 19 -0.405443 3 H s + 8 0.356868 1 C py 3 -0.292694 1 C px + 20 -0.280324 3 H s 36 -0.277896 6 Cl py center of mass -------------- - x = 0.29912977 y = 0.38810836 z = 0.59425625 + x = 0.30299502 y = 0.39687097 z = 0.60523515 moments of inertia (a.u.) ------------------ - 863.736676144051 67.904771451385 -6.576103148090 - 67.904771451385 51.875451295735 -67.632852693727 - -6.576103148090 -67.632852693727 848.016122243616 + 873.356245398136 68.764102191558 -7.230509163474 + 68.764102191558 53.506856578352 -68.034544255387 + -7.230509163474 -68.034544255387 856.785429579156 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.45 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.47 0.18 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.67 2.00 1.96 5.91 1.07 2.94 0.95 2.84 + 1 C 6 6.41 1.99 0.44 1.46 1.15 1.37 + 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 + 3 H 1 0.66 0.49 0.16 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.72 2.00 1.96 5.91 1.07 2.94 0.96 2.89 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -42631,19 +37937,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.817084 0.000000 9.269182 - 1 0 1 0 -1.695903 0.000000 14.266883 - 1 0 0 1 -1.853657 0.000000 18.757288 + 1 1 0 0 -0.883203 0.000000 9.392536 + 1 0 1 0 -1.497582 0.000000 14.529576 + 1 0 0 1 -1.934601 0.000000 19.103363 - 2 2 0 0 -19.611809 0.000000 14.831519 - 2 1 1 0 0.683100 0.000000 -29.568824 - 2 1 0 1 -0.434273 0.000000 9.227101 - 2 0 2 0 -47.886734 0.000000 405.969594 - 2 0 1 1 -5.399675 0.000000 38.359649 - 2 0 0 2 -21.223288 0.000000 30.919932 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.609022 0.000000 15.057718 + 2 1 1 0 0.706169 0.000000 -29.868298 + 2 1 0 1 -0.472651 0.000000 9.720251 + 2 0 2 0 -48.133106 0.000000 410.142941 + 2 0 1 1 -5.445826 0.000000 38.802585 + 2 0 0 2 -21.280901 0.000000 31.888466 NWChem Gradients Module ----------------------- @@ -42660,42 +37963,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.356955 1.339109 -0.389367 0.008036 0.052574 0.021544 - 2 F 0.118512 5.371348 1.426754 0.001563 0.002680 0.004217 - 3 H 0.381779 2.287523 1.103641 -0.017840 -0.028440 -0.038788 - 4 H 0.616895 1.303714 -2.155526 0.000146 -0.007009 0.002727 - 5 H -2.324450 0.908288 -0.462452 0.005693 -0.007745 0.007607 - 6 Cl 0.686476 -2.741731 0.574532 0.002402 -0.012059 0.002692 + 1 C -0.378479 1.425605 -0.406611 0.021523 0.069837 0.054835 + 2 F 0.131388 5.385352 1.455878 0.003454 0.002922 0.006317 + 3 H 0.369166 2.251933 1.069883 -0.034445 -0.042081 -0.070313 + 4 H 0.614411 1.280908 -2.145667 -0.001799 -0.011855 0.006512 + 5 H -2.308702 0.883800 -0.462890 0.009599 -0.010965 0.000378 + 6 Cl 0.694473 -2.759345 0.586988 0.001667 -0.007857 0.002271 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 6 - neb: final energy -595.63467480593204 + neb: final energy -595.62623753102321 neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.41265365 1.27251838 -0.49709708 2.000 + 2 0.29301252 5.46901948 1.75437000 1.720 + 3 0.26412012 2.34083269 0.91845500 1.300 + 4 0.58126537 1.17410105 -2.23795036 1.300 + 5 -2.35328369 0.78290733 -0.56285853 1.300 + 6 0.74979656 -2.57112658 0.72266251 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.635 angstrom**2 + molecular volume = 64.795 angstrom**3 + G(cav/disp) = 1.383 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -42704,31 +38033,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.37561149 1.17104839 -0.45551769 2.000 - 2 0.28820770 5.45293332 1.74051953 1.720 - 3 0.26715470 2.38997015 0.93814193 1.300 - 4 0.57577585 1.18909259 -2.24217643 1.300 - 5 -2.36130933 0.80336258 -0.57034686 1.300 - 6 0.72803909 -2.53815559 0.68696047 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 174 ) 174 - 2 ( 28, 464 ) 464 - 3 ( 5, 24 ) 24 - 4 ( 14, 159 ) 159 - 5 ( 14, 154 ) 154 - 6 ( 27, 460 ) 460 - number of -cosmo- surface points = 110 - molecular surface = 89.759 angstrom**2 - molecular volume = 55.347 angstrom**3 - G(cav/disp) = 1.309 kcal/mol ...... end of -cosmo- initialization ...... @@ -42764,7 +38068,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 94.6s + Forming initial guess at 92.5s Loading old vectors from job with title : @@ -42772,7 +38076,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 94.6s + Starting SCF solution at 92.5s @@ -42786,289 +38090,271 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.880D+04 #integrals = 1.771D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6425691116 5.48D-02 1.84D-02 92.9 - 2 -595.6428851607 3.53D-03 2.82D-03 92.9 - 3 -595.6428913887 7.64D-04 6.38D-04 93.0 - 4 -595.6428923376 1.65D-04 1.39D-04 93.1 - 5 -595.6428926066 3.47D-05 2.92D-05 93.2 - 6 -595.6428927154 6.00D-06 4.77D-06 93.2 - 7 -595.6428926763 6.67D-07 5.15D-07 93.3 + 1 -595.6348438426 2.01D-06 7.08D-07 92.5 + 2 -595.6348438362 1.02D-07 6.05D-08 92.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6428926763 - (electrostatic) solvation energy = 595.6428926763 (******** kcal/mol) + sol phase energy = -595.6348438362 + (electrostatic) solvation energy = 595.6348438362 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.642892676344 - One-electron energy = -1003.518272428919 - Two-electron energy = 319.702127179053 - Nuclear repulsion energy = 81.761897498611 - COSMO energy = 6.411355074911 + Total SCF energy = -595.634843836214 + One-electron energy = -1001.754918117448 + Two-electron energy = 318.828437832108 + Nuclear repulsion energy = 80.827570449203 + COSMO energy = 6.464065999923 - Time for solution = 0.6s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -104.0564 - 2 -25.8211 - 3 -11.2255 - 4 -10.4470 - 5 -7.9105 - 6 -7.9081 - 7 -7.9080 - 8 -1.2488 - 9 -1.0487 - 10 -0.9206 - 11 -0.6174 - 12 -0.6058 - 13 -0.4527 - 14 -0.4227 - 15 -0.4207 - 16 -0.3560 - 17 -0.3542 - 18 -0.3328 - 19 0.1356 - 20 0.3055 - 21 0.3469 - 22 0.4851 - 23 0.7316 - 24 0.8096 - 25 0.8164 - 26 0.8835 - 27 0.9486 - 28 0.9604 + 1 -104.0484 + 2 -25.8221 + 3 -11.2362 + 4 -10.4384 + 5 -7.9018 + 6 -7.8998 + 7 -7.8997 + 8 -1.2499 + 9 -1.0394 + 10 -0.9333 + 11 -0.6376 + 12 -0.6193 + 13 -0.4398 + 14 -0.4177 + 15 -0.4168 + 16 -0.3574 + 17 -0.3551 + 18 -0.3362 + 19 0.1157 + 20 0.3044 + 21 0.3473 + 22 0.4774 + 23 0.7298 + 24 0.8097 + 25 0.8182 + 26 0.8896 + 27 0.9373 + 28 0.9428 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.248801D+00 - MO Center= 1.5D-01, 2.9D+00, 9.1D-01, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.249925D+00 + MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.822249 2 F s 10 -0.252318 2 F s - 11 0.229652 2 F s + 15 0.823406 2 F s 10 -0.252405 2 F s + 11 0.229463 2 F s - Vector 9 Occ=2.000000D+00 E=-1.048733D+00 - MO Center= 2.2D-01, -8.2D-01, 1.9D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.039389D+00 + MO Center= 2.1D-01, -7.4D-01, 1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.500430 6 Cl s 34 0.430570 6 Cl s - 26 -0.402446 6 Cl s 6 0.312294 1 C s + 30 0.483499 6 Cl s 34 0.423836 6 Cl s + 26 -0.390334 6 Cl s 6 0.335227 1 C s - Vector 10 Occ=2.000000D+00 E=-9.205753D-01 - MO Center= -7.9D-02, 1.8D-01, -1.3D-01, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.333231D-01 + MO Center= -5.6D-02, 1.2D-01, -8.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.572832 1 C s 34 -0.326775 6 Cl s - 30 -0.285561 6 Cl s 26 0.240314 6 Cl s - 2 0.194473 1 C s 1 -0.186908 1 C s + 6 0.550237 1 C s 34 -0.343039 6 Cl s + 30 -0.307724 6 Cl s 26 0.259209 6 Cl s + 2 0.196750 1 C s 1 -0.183539 1 C s - Vector 11 Occ=2.000000D+00 E=-6.174450D-01 - MO Center= -1.4D-01, 8.1D-01, -4.5D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.376103D-01 + MO Center= -1.6D-01, 8.3D-01, -8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.310400 1 C pz 9 0.257916 1 C pz - 19 0.244354 3 H s 4 0.188016 1 C py - 3 0.176876 1 C px 8 0.152114 1 C py + 5 0.322576 1 C pz 9 0.257011 1 C pz + 19 0.251784 3 H s 4 0.190392 1 C py + 3 0.181786 1 C px - Vector 12 Occ=2.000000D+00 E=-6.058379D-01 - MO Center= -2.8D-01, 5.2D-01, -4.4D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.193437D-01 + MO Center= -2.9D-01, 5.7D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.331917 1 C px 7 0.255447 1 C px - 21 0.231102 4 H s 23 -0.217614 5 H s - 5 -0.211206 1 C pz 22 0.171410 4 H s - 9 -0.164149 1 C pz 24 -0.162522 5 H s + 3 0.340533 1 C px 7 0.251431 1 C px + 21 0.235436 4 H s 23 -0.221865 5 H s + 5 -0.215313 1 C pz 9 -0.167561 1 C pz + 22 0.161113 4 H s 24 -0.161346 5 H s - Vector 13 Occ=2.000000D+00 E=-4.527290D-01 - MO Center= 2.5D-01, -7.9D-01, 2.4D-01, r^2= 2.5D+00 + Vector 13 Occ=2.000000D+00 E=-4.397852D-01 + MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.474160 6 Cl py 36 0.415715 6 Cl py - 28 -0.224837 6 Cl py 8 -0.185312 1 C py - 4 -0.158136 1 C py + 32 0.476482 6 Cl py 36 0.435694 6 Cl py + 28 -0.226343 6 Cl py 8 -0.175838 1 C py - Vector 14 Occ=2.000000D+00 E=-4.226638D-01 - MO Center= 3.7D-01, -1.2D+00, 3.6D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.176855D-01 + MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.488745 6 Cl pz 37 0.460832 6 Cl pz - 31 0.267933 6 Cl px 35 0.252784 6 Cl px - 29 -0.228327 6 Cl pz 32 0.154037 6 Cl py + 33 0.497211 6 Cl pz 37 0.476146 6 Cl pz + 31 0.245434 6 Cl px 35 0.235181 6 Cl px + 29 -0.233046 6 Cl pz 32 0.161235 6 Cl py + 36 0.152733 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.206890D-01 - MO Center= 3.6D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-4.167961D-01 + MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.499631 6 Cl px 35 0.471759 6 Cl px - 33 -0.291727 6 Cl pz 37 -0.275270 6 Cl pz - 27 -0.233181 6 Cl px + 31 0.509653 6 Cl px 35 0.487798 6 Cl px + 33 -0.269147 6 Cl pz 37 -0.258638 6 Cl pz + 27 -0.238701 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.560052D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.574143D-01 + MO Center= 1.5D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.563665 2 F px 12 0.448221 2 F px - 18 -0.301129 2 F pz 14 -0.239623 2 F pz + 16 0.569823 2 F px 12 0.452740 2 F px + 18 -0.289854 2 F pz 14 -0.230616 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.542426D-01 - MO Center= 1.5D-01, 2.8D+00, 9.2D-01, r^2= 5.6D-01 + Vector 17 Occ=2.000000D+00 E=-3.551321D-01 + MO Center= 1.6D-01, 2.8D+00, 9.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.530461 2 F pz 14 0.419329 2 F pz - 16 0.306491 2 F px 12 0.243291 2 F px - 17 -0.179028 2 F py + 18 0.526559 2 F pz 14 0.415680 2 F pz + 16 0.293172 2 F px 12 0.232412 2 F px + 17 -0.205268 2 F py 13 -0.171063 2 F py + 20 0.168447 3 H s - Vector 18 Occ=2.000000D+00 E=-3.327747D-01 - MO Center= 1.5D-01, 2.5D+00, 8.2D-01, r^2= 1.7D+00 + Vector 18 Occ=2.000000D+00 E=-3.362245D-01 + MO Center= 1.5D-01, 2.5D+00, 8.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.553049 2 F py 13 0.450316 2 F py - 6 0.298751 1 C s 20 -0.267894 3 H s - 9 0.194928 1 C pz 18 0.187984 2 F pz - 14 0.152131 2 F pz + 17 0.550198 2 F py 13 0.447097 2 F py + 6 0.284134 1 C s 20 -0.261731 3 H s + 18 0.210705 2 F pz 9 0.179683 1 C pz + 14 0.169672 2 F pz 36 -0.153125 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.356087D-01 - MO Center= -4.2D-02, 1.1D-01, -7.6D-02, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E= 1.156947D-01 + MO Center= -8.7D-02, 2.7D-01, -1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.784494 1 C py 36 0.547961 6 Cl py - 6 -0.425556 1 C s 4 0.363075 1 C py - 34 0.285444 6 Cl s 32 0.267934 6 Cl py - 7 -0.214929 1 C px 9 -0.200835 1 C pz - 37 -0.164616 6 Cl pz 35 -0.159699 6 Cl px + 8 0.755079 1 C py 36 0.472955 6 Cl py + 4 0.373430 1 C py 6 -0.265827 1 C s + 32 0.251740 6 Cl py 34 0.222581 6 Cl s + 7 -0.213425 1 C px 9 -0.209999 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.054515D-01 - MO Center= -4.8D-01, 5.2D-01, -7.3D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.044266D-01 + MO Center= -4.9D-01, 5.0D-01, -7.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.030051 1 C s 24 -1.379043 5 H s - 22 -1.357109 4 H s 9 -0.632512 1 C pz - 7 -0.363156 1 C px 20 -0.213639 3 H s - 30 0.151293 6 Cl s + 6 2.072475 1 C s 24 -1.398592 5 H s + 22 -1.354437 4 H s 9 -0.580245 1 C pz + 7 -0.324616 1 C px 20 -0.221915 3 H s + 8 -0.176936 1 C py - Vector 21 Occ=0.000000D+00 E= 3.468876D-01 - MO Center= -4.5D-01, 5.3D-01, -7.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.472873D-01 + MO Center= -4.4D-01, 5.2D-01, -7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.535639 4 H s 24 -1.515922 5 H s - 7 -1.248181 1 C px 9 0.721933 1 C pz - 3 -0.251647 1 C px 8 -0.161533 1 C py + 22 1.576356 4 H s 24 -1.541215 5 H s + 7 -1.263723 1 C px 9 0.736628 1 C pz + 3 -0.252993 1 C px 8 -0.162315 1 C py - Vector 22 Occ=0.000000D+00 E= 4.850820D-01 - MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.773773D-01 + MO Center= 1.8D-01, 1.2D+00, 5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.443224 3 H s 6 -1.168312 1 C s - 9 -1.136882 1 C pz 8 -0.864830 1 C py - 7 -0.546607 1 C px 24 -0.377912 5 H s - 22 -0.356740 4 H s 15 -0.353203 2 F s - 17 0.329763 2 F py 5 -0.186472 1 C pz + 20 2.557284 3 H s 6 -1.235354 1 C s + 9 -1.227761 1 C pz 8 -0.830701 1 C py + 7 -0.603912 1 C px 24 -0.422122 5 H s + 22 -0.396322 4 H s 15 -0.329855 2 F s + 17 0.312820 2 F py 5 -0.183065 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.315659D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.297535D-01 + MO Center= 5.0D-01, -1.7D+00, 4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.704184 6 Cl s 34 -1.650683 6 Cl s - 32 -0.439449 6 Cl py 26 -0.390689 6 Cl s - 36 0.325499 6 Cl py 6 -0.196326 1 C s - 8 -0.166525 1 C py + 30 1.714365 6 Cl s 34 -1.634371 6 Cl s + 32 -0.405688 6 Cl py 26 -0.397209 6 Cl s + 36 0.323035 6 Cl py 6 -0.241549 1 C s - Vector 24 Occ=0.000000D+00 E= 8.096143D-01 - MO Center= 2.9D-01, -9.7D-01, 2.8D-01, r^2= 2.5D+00 + Vector 24 Occ=0.000000D+00 E= 8.096732D-01 + MO Center= 2.3D-01, -8.8D-01, 2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.913938 6 Cl pz 37 -0.805348 6 Cl pz - 32 0.495701 6 Cl py 36 -0.489546 6 Cl py - 31 0.406713 6 Cl px 9 -0.383905 1 C pz - 35 -0.351289 6 Cl px 8 -0.293073 1 C py - 19 0.285992 3 H s 29 -0.265974 6 Cl pz + 33 0.927401 6 Cl pz 37 -0.811870 6 Cl pz + 9 -0.558458 1 C pz 32 0.464289 6 Cl py + 36 -0.440963 6 Cl py 8 -0.343158 1 C py + 19 0.313309 3 H s 31 0.296026 6 Cl px + 29 -0.270694 6 Cl pz 5 0.268684 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.164403D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 8.182007D-01 + MO Center= 3.1D-01, -9.7D-01, 2.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.997662 6 Cl px 35 -0.904313 6 Cl px - 33 -0.521949 6 Cl pz 37 0.475555 6 Cl pz - 7 -0.385881 1 C px 27 -0.289281 6 Cl px - 23 -0.224922 5 H s 21 0.220754 4 H s - 3 0.211509 1 C px 9 0.201761 1 C pz + 31 1.011739 6 Cl px 35 -0.909958 6 Cl px + 7 -0.490728 1 C px 33 -0.425877 6 Cl pz + 37 0.389455 6 Cl pz 27 -0.294056 6 Cl px + 23 -0.248590 5 H s 3 0.236341 1 C px + 21 0.220244 4 H s 32 0.211991 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.834648D-01 - MO Center= 1.4D-01, -6.4D-01, 9.4D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 8.895711D-01 + MO Center= 1.2D-01, -5.8D-01, 9.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.245726 6 Cl py 34 1.075135 6 Cl s - 32 -0.890800 6 Cl py 8 0.866889 1 C py - 30 -0.772941 6 Cl s 37 -0.503418 6 Cl pz - 35 -0.449384 6 Cl px 33 0.391533 6 Cl pz - 31 0.341813 6 Cl px 4 -0.338155 1 C py + 36 1.154823 6 Cl py 34 0.912505 6 Cl s + 32 -0.883636 6 Cl py 8 0.796895 1 C py + 30 -0.687561 6 Cl s 37 -0.495081 6 Cl pz + 35 -0.435755 6 Cl px 33 0.403525 6 Cl pz + 31 0.353382 6 Cl px 4 -0.349404 1 C py - Vector 27 Occ=0.000000D+00 E= 9.486150D-01 - MO Center= -2.9D-02, 3.4D-01, -5.9D-03, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.372596D-01 + MO Center= -1.0D-01, 3.1D-01, 2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.246087 1 C px 9 -0.669483 1 C pz - 3 -0.643594 1 C px 35 -0.578771 6 Cl px - 23 0.460245 5 H s 21 -0.443883 4 H s - 31 0.429839 6 Cl px 5 0.348109 1 C pz - 37 0.318433 6 Cl pz 33 -0.238876 6 Cl pz + 7 1.040155 1 C px 9 -0.950806 1 C pz + 3 -0.524267 1 C px 35 -0.506957 6 Cl px + 5 0.489781 1 C pz 21 -0.480117 4 H s + 37 0.460881 6 Cl pz 31 0.400355 6 Cl px + 23 0.373526 5 H s 33 -0.375061 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.603876D-01 - MO Center= -1.4D-01, 1.2D-01, -2.3D-01, r^2= 2.8D+00 + Vector 28 Occ=0.000000D+00 E= 9.428441D-01 + MO Center= -5.1D-02, 1.2D-01, -2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.277682 1 C pz 5 -0.666849 1 C pz - 7 0.631709 1 C px 37 -0.579709 6 Cl pz - 8 0.538508 1 C py 19 -0.434783 3 H s - 33 0.432110 6 Cl pz 3 -0.341761 1 C px - 36 -0.286105 6 Cl py 21 0.276475 4 H s + 9 1.041133 1 C pz 7 0.915000 1 C px + 8 0.550063 1 C py 5 -0.527350 1 C pz + 37 -0.495733 6 Cl pz 3 -0.471200 1 C px + 19 -0.407612 3 H s 33 0.404318 6 Cl pz + 35 -0.405192 6 Cl px 23 0.354494 5 H s center of mass -------------- - x = 0.36086847 y = 0.48281743 z = 0.72088014 + x = 0.36692977 y = 0.48694911 z = 0.73544164 moments of inertia (a.u.) ------------------ - 845.366254151857 52.637808079569 -11.433827704465 - 52.637808079569 65.822499293638 -88.037705189731 - -11.433827704465 -88.037705189731 817.237897332833 + 858.618479528884 56.143169696357 -12.826453478515 + 56.143169696357 68.639924329861 -84.086123681552 + -12.826453478515 -84.086123681552 830.052953446179 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.57 1.99 0.40 1.48 1.21 1.49 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.51 2.00 1.96 5.91 1.09 2.95 0.92 2.68 + 1 C 6 6.50 1.99 0.42 1.48 1.19 1.42 + 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 + 3 H 1 0.66 0.47 0.19 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.59 2.00 1.96 5.91 1.08 2.95 0.94 2.76 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -43077,19 +38363,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.878304 0.000000 11.198486 - 1 0 1 0 -2.610627 0.000000 17.336470 - 1 0 0 1 -2.153904 0.000000 22.735516 + 1 1 0 0 -0.968506 0.000000 11.399834 + 1 0 1 0 -2.389101 0.000000 17.444975 + 1 0 0 1 -2.306013 0.000000 23.209656 - 2 2 0 0 -19.617324 0.000000 16.583444 - 2 1 1 0 -0.418839 0.000000 -20.482705 - 2 1 0 1 -0.742249 0.000000 14.349949 - 2 0 2 0 -48.110940 0.000000 393.127727 - 2 0 1 1 -7.357047 0.000000 51.694200 - 2 0 0 2 -22.182525 0.000000 42.764963 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.609791 0.000000 17.297291 + 2 1 1 0 -0.307484 0.000000 -22.042885 + 2 1 0 1 -0.817424 0.000000 15.334998 + 2 0 2 0 -48.789701 0.000000 398.760102 + 2 0 1 1 -7.409273 0.000000 50.051500 + 2 0 0 2 -22.208979 0.000000 44.229850 NWChem Gradients Module ----------------------- @@ -43106,42 +38389,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.375611 1.171048 -0.455518 0.005156 0.051676 0.021306 - 2 F 0.288208 5.452933 1.740520 -0.001299 0.004154 -0.000678 - 3 H 0.267155 2.389970 0.938142 -0.009775 -0.033301 -0.026436 - 4 H 0.575776 1.189093 -2.242176 0.000812 -0.003416 0.001693 - 5 H -2.361309 0.803363 -0.570347 0.002162 -0.004212 0.001222 - 6 Cl 0.728039 -2.538156 0.686960 0.002943 -0.014901 0.002893 + 1 C -0.412654 1.272518 -0.497097 0.124797 0.053564 0.010844 + 2 F 0.293013 5.469019 1.754370 -0.000460 0.003867 0.000704 + 3 H 0.264120 2.340833 0.918455 -0.019972 -0.050273 -0.046919 + 4 H 0.581265 1.174101 -2.237950 -0.036911 -0.000007 0.017160 + 5 H -2.353284 0.782907 -0.562859 0.010697 -0.006510 0.002638 + 6 Cl 0.749797 -2.571127 0.722663 -0.078152 -0.000641 0.015573 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 7 - neb: final energy -595.64289267634376 + neb: final energy -595.63484383621369 neb: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.42219855 1.11297758 -0.55639321 2.000 + 2 0.46031240 5.55551198 2.06080205 1.720 + 3 0.15958802 2.41291930 0.76293096 1.300 + 4 0.52842148 1.08101901 -2.33139070 1.300 + 5 -2.39149010 0.68028257 -0.66568638 1.300 + 6 0.78762348 -2.37445816 0.82731878 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 103.804 angstrom**2 + molecular volume = 64.098 angstrom**3 + G(cav/disp) = 1.379 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -43150,31 +38459,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41207583 1.07329271 -0.54543373 2.000 - 2 0.45812675 5.53093749 2.05703026 1.720 - 3 0.15627140 2.45489663 0.77237113 1.300 - 4 0.53399791 1.07211899 -2.33526577 1.300 - 5 -2.39326082 0.68457527 -0.67195083 1.300 - 6 0.77919711 -2.34756965 0.82082990 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 186 ) 186 - 2 ( 28, 480 ) 480 - 3 ( 2, 2 ) 2 - 4 ( 14, 161 ) 161 - 5 ( 14, 154 ) 154 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 105 - molecular surface = 90.224 angstrom**2 - molecular volume = 55.713 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -43210,7 +38494,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 95.7s + Forming initial guess at 92.9s Loading old vectors from job with title : @@ -43218,7 +38502,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 95.7s + Starting SCF solution at 92.9s @@ -43231,291 +38515,275 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.846D+04 #integrals = 1.756D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6491145526 3.72D-02 1.36D-02 94.0 - 2 -595.6492484946 1.97D-03 1.62D-03 94.0 - 3 -595.6492518265 4.18D-04 3.61D-04 94.1 - 4 -595.6492525380 8.69D-05 7.50D-05 94.2 - 5 -595.6492525661 1.85D-05 1.60D-05 94.3 - 6 -595.6492526399 6.75D-07 5.25D-07 94.3 + 1 -595.6454659476 1.12D-06 4.67D-07 92.9 + 2 -595.6454659491 7.78D-08 2.69D-08 93.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6492526399 - (electrostatic) solvation energy = 595.6492526399 (******** kcal/mol) + sol phase energy = -595.6454659491 + (electrostatic) solvation energy = 595.6454659491 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.649252639888 - One-electron energy = -1003.987795616758 - Two-electron energy = 319.879670951675 - Nuclear repulsion energy = 82.045878507282 - COSMO energy = 6.412993517913 + Total SCF energy = -595.645465949070 + One-electron energy = -1002.906017812659 + Two-electron energy = 319.323849456632 + Nuclear repulsion energy = 81.477419761238 + COSMO energy = 6.459282645719 - Time for solution = 0.5s + Time for solution = 0.1s Final eigenvalues ----------------- 1 - 1 -104.0674 - 2 -25.8140 - 3 -11.2209 - 4 -10.4589 - 5 -7.9225 - 6 -7.9197 - 7 -7.9196 - 8 -1.2404 - 9 -1.0664 - 10 -0.9162 - 11 -0.6103 - 12 -0.6039 - 13 -0.4674 - 14 -0.4293 - 15 -0.4277 - 16 -0.3497 - 17 -0.3491 - 18 -0.3308 - 19 0.1485 - 20 0.3077 - 21 0.3465 - 22 0.4855 - 23 0.7307 - 24 0.8091 - 25 0.8130 - 26 0.8724 - 27 0.9488 - 28 0.9633 + 1 -104.0660 + 2 -25.8125 + 3 -11.2271 + 4 -10.4570 + 5 -7.9206 + 6 -7.9179 + 7 -7.9179 + 8 -1.2394 + 9 -1.0629 + 10 -0.9252 + 11 -0.6233 + 12 -0.6110 + 13 -0.4625 + 14 -0.4292 + 15 -0.4273 + 16 -0.3491 + 17 -0.3484 + 18 -0.3318 + 19 0.1363 + 20 0.3052 + 21 0.3446 + 22 0.4854 + 23 0.7288 + 24 0.8067 + 25 0.8124 + 26 0.8735 + 27 0.9418 + 28 0.9500 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.240393D+00 + Vector 8 Occ=2.000000D+00 E=-1.239439D+00 MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.824655 2 F s 10 -0.252785 2 F s - 11 0.229845 2 F s + 15 0.825714 2 F s 10 -0.252876 2 F s + 11 0.229630 2 F s - Vector 9 Occ=2.000000D+00 E=-1.066389D+00 - MO Center= 2.4D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.062946D+00 + MO Center= 2.3D-01, -7.4D-01, 2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.503484 6 Cl s 34 0.420276 6 Cl s - 26 -0.402854 6 Cl s 6 0.316215 1 C s + 30 0.497259 6 Cl s 34 0.418270 6 Cl s + 26 -0.398299 6 Cl s 6 0.326679 1 C s - Vector 10 Occ=2.000000D+00 E=-9.161961D-01 - MO Center= -9.3D-02, 1.7D-01, -1.5D-01, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.251687D-01 + MO Center= -7.9D-02, 1.5D-01, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.582283 1 C s 34 -0.330774 6 Cl s - 30 -0.287741 6 Cl s 26 0.240137 6 Cl s - 2 0.188727 1 C s 1 -0.186315 1 C s + 6 0.572520 1 C s 34 -0.335564 6 Cl s + 30 -0.296791 6 Cl s 26 0.247721 6 Cl s + 2 0.190589 1 C s 1 -0.185291 1 C s - Vector 11 Occ=2.000000D+00 E=-6.103250D-01 - MO Center= -1.5D-01, 7.4D-01, -9.3D-02, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.232948D-01 + MO Center= -1.5D-01, 7.4D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.296981 1 C pz 9 0.253002 1 C pz - 19 0.241778 3 H s 4 0.211734 1 C py - 8 0.180510 1 C py 3 0.158214 1 C px + 5 0.310713 1 C pz 9 0.256618 1 C pz + 19 0.247438 3 H s 4 0.212263 1 C py + 8 0.174775 1 C py 3 0.153686 1 C px - Vector 12 Occ=2.000000D+00 E=-6.038780D-01 - MO Center= -2.9D-01, 4.4D-01, -4.7D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.109711D-01 + MO Center= -3.1D-01, 4.7D-01, -4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.330415 1 C px 7 0.260358 1 C px - 21 0.225257 4 H s 23 -0.215466 5 H s - 5 -0.202701 1 C pz 22 0.166385 4 H s - 9 -0.160972 1 C pz 24 -0.160644 5 H s + 3 0.337545 1 C px 7 0.263419 1 C px + 21 0.224810 4 H s 23 -0.221129 5 H s + 5 -0.198408 1 C pz 22 0.162060 4 H s + 24 -0.162052 5 H s 9 -0.155985 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.674454D-01 - MO Center= 2.5D-01, -7.5D-01, 2.6D-01, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-4.625395D-01 + MO Center= 2.6D-01, -7.7D-01, 2.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.456442 6 Cl py 36 0.378522 6 Cl py - 28 -0.215743 6 Cl py 8 -0.193128 1 C py - 4 -0.174918 1 C py + 32 0.457971 6 Cl py 36 0.388950 6 Cl py + 28 -0.216765 6 Cl py 8 -0.190825 1 C py + 4 -0.169760 1 C py - Vector 14 Occ=2.000000D+00 E=-4.293293D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.7D+00 + Vector 14 Occ=2.000000D+00 E=-4.291515D-01 + MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.484005 6 Cl pz 37 0.448569 6 Cl pz - 31 0.233050 6 Cl px 29 -0.225137 6 Cl pz - 32 0.220737 6 Cl py 35 0.215960 6 Cl px - 36 0.205225 6 Cl py + 33 0.472379 6 Cl pz 37 0.439668 6 Cl pz + 31 0.256531 6 Cl px 35 0.239207 6 Cl px + 32 0.224588 6 Cl py 29 -0.219999 6 Cl pz + 36 0.209485 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.277290D-01 - MO Center= 3.7D-01, -1.2D+00, 3.9D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.273460D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.509860 6 Cl px 35 0.475185 6 Cl px - 33 -0.274597 6 Cl pz 37 -0.255291 6 Cl pz - 27 -0.237106 6 Cl px + 31 0.500301 6 Cl px 35 0.466853 6 Cl px + 33 -0.296718 6 Cl pz 37 -0.276135 6 Cl pz + 27 -0.232834 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.496632D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.490749D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.637610 2 F px 12 0.506044 2 F px + 16 0.587457 2 F px 12 0.465788 2 F px + 18 -0.260419 2 F pz 14 -0.206741 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.491066D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 + Vector 17 Occ=2.000000D+00 E=-3.483570D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.587640 2 F pz 14 0.465398 2 F pz - 17 -0.252232 2 F py 13 -0.203132 2 F py + 18 0.536194 2 F pz 14 0.423836 2 F pz + 16 0.258647 2 F px 17 -0.244423 2 F py + 12 0.204688 2 F px 13 -0.197011 2 F py - Vector 18 Occ=2.000000D+00 E=-3.307728D-01 - MO Center= 2.2D-01, 2.6D+00, 9.8D-01, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.318312D-01 + MO Center= 2.2D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537225 2 F py 13 0.438983 2 F py - 20 -0.320078 3 H s 6 0.314683 1 C s - 18 0.230137 2 F pz 14 0.188515 2 F pz - 9 0.187309 1 C pz + 17 0.543393 2 F py 13 0.443319 2 F py + 20 -0.329188 3 H s 6 0.311903 1 C s + 18 0.228293 2 F pz 14 0.186689 2 F pz + 9 0.181726 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.484746D-01 - MO Center= -1.7D-02, -1.1D-02, -6.0D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.363353D-01 + MO Center= -3.2D-02, 3.9D-02, -7.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.784917 1 C py 36 0.611240 6 Cl py - 6 -0.584576 1 C s 34 0.372341 6 Cl s - 4 0.328809 1 C py 9 -0.279196 1 C pz - 32 0.271276 6 Cl py 7 -0.260667 1 C px - 37 -0.239822 6 Cl pz 35 -0.208967 6 Cl px + 8 0.771704 1 C py 36 0.576565 6 Cl py + 6 -0.504067 1 C s 4 0.335492 1 C py + 34 0.334394 6 Cl s 9 -0.273630 1 C pz + 32 0.268902 6 Cl py 7 -0.258254 1 C px + 37 -0.224675 6 Cl pz 35 -0.195578 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.077105D-01 - MO Center= -5.1D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.051945D-01 + MO Center= -5.3D-01, 4.5D-01, -7.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.009209 1 C s 24 -1.397300 5 H s - 22 -1.348608 4 H s 9 -0.659586 1 C pz - 7 -0.392121 1 C px 20 -0.185458 3 H s - 30 0.165739 6 Cl s + 6 2.030169 1 C s 24 -1.416965 5 H s + 22 -1.338017 4 H s 9 -0.634014 1 C pz + 7 -0.392001 1 C px 20 -0.187111 3 H s + 30 0.159419 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.464690D-01 - MO Center= -4.5D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.445736D-01 + MO Center= -4.4D-01, 4.7D-01, -8.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.545319 4 H s 24 -1.503546 5 H s - 7 -1.251365 1 C px 9 0.727124 1 C pz - 3 -0.247415 1 C px 8 -0.166293 1 C py + 22 1.577399 4 H s 24 -1.490587 5 H s + 7 -1.246429 1 C px 9 0.742559 1 C pz + 3 -0.246633 1 C px 8 -0.169151 1 C py - Vector 22 Occ=0.000000D+00 E= 4.855292D-01 - MO Center= 9.6D-02, 1.2D+00, 4.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.854068D-01 + MO Center= 1.1D-01, 1.2D+00, 4.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.296236 3 H s 6 -1.085320 1 C s - 9 -1.031703 1 C pz 8 -0.916804 1 C py - 7 -0.468342 1 C px 24 -0.345347 5 H s - 22 -0.338177 4 H s 15 -0.310635 2 F s - 17 0.305499 2 F py 5 -0.182482 1 C pz + 20 2.392194 3 H s 6 -1.157424 1 C s + 9 -1.089331 1 C pz 8 -0.916862 1 C py + 7 -0.501209 1 C px 24 -0.367111 5 H s + 22 -0.359541 4 H s 15 -0.298054 2 F s + 17 0.298201 2 F py 5 -0.181894 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.307443D-01 - MO Center= 5.2D-01, -1.5D+00, 5.7D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.288436D-01 + MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.696091 6 Cl s 34 -1.674729 6 Cl s - 32 -0.443649 6 Cl py 26 -0.384410 6 Cl s - 36 0.303863 6 Cl py 8 -0.203021 1 C py - 33 0.190199 6 Cl pz 6 -0.178398 1 C s - 31 0.153932 6 Cl px + 30 1.696180 6 Cl s 34 -1.658226 6 Cl s + 32 -0.435788 6 Cl py 26 -0.386605 6 Cl s + 36 0.313908 6 Cl py 6 -0.205432 1 C s + 8 -0.191029 1 C py 33 0.183800 6 Cl pz + 31 0.156612 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.091386D-01 - MO Center= 3.3D-01, -9.6D-01, 3.6D-01, r^2= 2.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.067431D-01 + MO Center= 3.0D-01, -9.2D-01, 3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.919868 6 Cl pz 37 -0.816147 6 Cl pz - 32 0.584378 6 Cl py 36 -0.578401 6 Cl py - 31 0.339619 6 Cl px 9 -0.291748 1 C pz - 35 -0.291547 6 Cl px 8 -0.278395 1 C py - 29 -0.266677 6 Cl pz 19 0.262460 3 H s + 33 0.901191 6 Cl pz 37 -0.791432 6 Cl pz + 32 0.573811 6 Cl py 36 -0.559553 6 Cl py + 9 -0.373097 1 C pz 31 0.336308 6 Cl px + 8 -0.329206 1 C py 35 -0.286863 6 Cl px + 19 0.284402 3 H s 29 -0.261843 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.130088D-01 - MO Center= 3.5D-01, -1.0D+00, 3.5D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.123511D-01 + MO Center= 3.4D-01, -9.7D-01, 3.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.032627 6 Cl px 35 -0.944387 6 Cl px - 33 -0.487821 6 Cl pz 37 0.448690 6 Cl pz - 7 -0.322519 1 C px 27 -0.298528 6 Cl px - 23 -0.211950 5 H s 21 0.199549 4 H s - 3 0.189168 1 C px 32 0.167277 6 Cl py + 31 1.015890 6 Cl px 35 -0.922471 6 Cl px + 33 -0.487439 6 Cl pz 37 0.447063 6 Cl pz + 7 -0.368324 1 C px 27 -0.294110 6 Cl px + 23 -0.222234 5 H s 21 0.213860 4 H s + 3 0.205934 1 C px 9 0.182632 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.723633D-01 - MO Center= 1.8D-01, -6.4D-01, 1.5D-01, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.734697D-01 + MO Center= 1.5D-01, -5.8D-01, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.243558 6 Cl py 34 1.209202 6 Cl s - 8 0.926384 1 C py 32 -0.833995 6 Cl py - 30 -0.822641 6 Cl s 37 -0.640638 6 Cl pz - 35 -0.520467 6 Cl px 33 0.467426 6 Cl pz - 31 0.370074 6 Cl px 4 -0.339159 1 C py + 36 1.185200 6 Cl py 34 1.137451 6 Cl s + 8 0.933602 1 C py 32 -0.811310 6 Cl py + 30 -0.788598 6 Cl s 37 -0.631362 6 Cl pz + 35 -0.522866 6 Cl px 33 0.470472 6 Cl pz + 31 0.383660 6 Cl px 4 -0.364527 1 C py - Vector 27 Occ=0.000000D+00 E= 9.487567D-01 - MO Center= -5.5D-02, 3.6D-01, -5.5D-02, r^2= 2.7D+00 + Vector 27 Occ=0.000000D+00 E= 9.418082D-01 + MO Center= -6.1D-02, 3.4D-01, -3.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.276518 1 C px 9 -0.664919 1 C pz - 3 -0.661523 1 C px 35 -0.565988 6 Cl px - 23 0.475892 5 H s 21 -0.448620 4 H s - 31 0.387178 6 Cl px 5 0.341431 1 C pz - 37 0.306020 6 Cl pz 33 -0.211147 6 Cl pz + 7 1.235921 1 C px 9 -0.716510 1 C pz + 3 -0.637136 1 C px 35 -0.568222 6 Cl px + 23 0.455883 5 H s 21 -0.453578 4 H s + 31 0.406720 6 Cl px 5 0.366112 1 C pz + 37 0.345488 6 Cl pz 33 -0.251307 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.632649D-01 - MO Center= -1.7D-01, 1.5D-01, -2.8D-01, r^2= 2.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.499541D-01 + MO Center= -1.4D-01, 1.2D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.279063 1 C pz 5 -0.668140 1 C pz - 8 0.653937 1 C py 7 0.586949 1 C px - 37 -0.528645 6 Cl pz 19 -0.447170 3 H s - 33 0.358133 6 Cl pz 36 -0.356708 6 Cl py - 3 -0.316769 1 C px 21 0.296143 4 H s + 9 1.244714 1 C pz 8 0.651075 1 C py + 7 0.647238 1 C px 5 -0.621959 1 C pz + 37 -0.514866 6 Cl pz 19 -0.448737 3 H s + 36 -0.432976 6 Cl py 33 0.370177 6 Cl pz + 3 -0.332499 1 C px 32 0.314115 6 Cl py center of mass -------------- - x = 0.42455091 y = 0.58140005 z = 0.85498773 + x = 0.42765594 y = 0.58089522 z = 0.85741933 moments of inertia (a.u.) ------------------ - 835.748556787356 38.850371227204 -18.409452677779 - 38.850371227204 84.545615013895 -106.371733328756 - -18.409452677779 -106.371733328756 793.014386359107 + 846.738997800938 40.267454160320 -18.815275149571 + 40.267454160320 85.436174760790 -105.880684388778 + -18.815275149571 -105.880684388778 803.924560084140 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 + 1 C 6 6.61 1.99 0.39 1.50 1.22 1.51 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.67 0.46 0.21 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.44 2.00 1.96 5.91 1.10 2.96 0.91 2.61 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -43524,19 +38792,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.997423 0.000000 13.194045 - 1 0 1 0 -3.163255 0.000000 20.521100 - 1 0 0 1 -2.492238 0.000000 26.959933 + 1 1 0 0 -1.039890 0.000000 13.295739 + 1 0 1 0 -3.131782 0.000000 20.485905 + 1 0 0 1 -2.556473 0.000000 27.039132 - 2 2 0 0 -19.691846 0.000000 19.266550 - 2 1 1 0 -1.404412 0.000000 -11.627793 - 2 1 0 1 -1.154355 0.000000 21.184813 - 2 0 2 0 -48.444463 0.000000 383.566184 - 2 0 1 1 -9.152846 0.000000 65.057458 - 2 0 0 2 -23.267755 0.000000 57.822840 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.668446 0.000000 19.546382 + 2 1 1 0 -1.397554 0.000000 -12.267571 + 2 1 0 1 -1.175362 0.000000 21.506212 + 2 0 2 0 -49.001254 0.000000 388.506177 + 2 0 1 1 -9.276903 0.000000 64.796158 + 2 0 0 2 -23.271645 0.000000 58.175929 NWChem Gradients Module ----------------------- @@ -43553,42 +38818,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.412076 1.073293 -0.545434 0.078996 0.107866 -0.078034 - 2 F 0.458127 5.530937 2.057030 -0.000510 0.008483 0.000873 - 3 H 0.156271 2.454897 0.772371 -0.004856 -0.027265 -0.015895 - 4 H 0.533998 1.072119 -2.335266 0.000534 -0.002683 0.002044 - 5 H -2.393261 0.684575 -0.671951 0.002560 -0.003351 0.001317 - 6 Cl 0.779197 -2.347570 0.820830 -0.076724 -0.083049 0.089695 + 1 C -0.422199 1.112978 -0.556393 0.007369 0.060301 0.020372 + 2 F 0.460312 5.555512 2.060802 -0.002968 0.005250 -0.001014 + 3 H 0.159588 2.412919 0.762931 -0.009955 -0.042804 -0.029365 + 4 H 0.528421 1.081019 -2.331391 -0.000984 -0.003906 0.005265 + 5 H -2.391490 0.680283 -0.665686 0.003957 -0.004823 0.001660 + 6 Cl 0.787623 -2.374458 0.827319 0.002582 -0.014018 0.003082 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 8 - neb: final energy -595.64925263988789 + neb: final energy -595.64546594906983 neb: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.45763921 0.99912531 -0.63617209 2.000 + 2 0.62133042 5.64223012 2.36509176 1.720 + 3 0.06053615 2.47176643 0.61073057 1.300 + 4 0.49330471 0.95920426 -2.42339737 1.300 + 5 -2.43304677 0.57671459 -0.76824633 1.300 + 6 0.83777127 -2.18078883 0.94957461 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 105.282 angstrom**2 + molecular volume = 64.800 angstrom**3 + G(cav/disp) = 1.386 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -43597,31 +38888,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.44985333 0.97889486 -0.62821095 2.000 - 2 0.62191176 5.61588510 2.36342735 1.720 - 3 0.05704219 2.49989527 0.61274461 1.300 - 4 0.48979340 0.95786585 -2.42770887 1.300 - 5 -2.43433434 0.57779490 -0.77415233 1.300 - 6 0.83769684 -2.16208455 0.95148114 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 192 ) 192 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 444 ) 444 - number of -cosmo- surface points = 105 - molecular surface = 91.379 angstrom**2 - molecular volume = 56.342 angstrom**3 - G(cav/disp) = 1.317 kcal/mol ...... end of -cosmo- initialization ...... @@ -43657,7 +38923,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 96.7s + Forming initial guess at 93.2s Loading old vectors from job with title : @@ -43665,7 +38931,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 96.7s + Starting SCF solution at 93.2s @@ -43679,289 +38945,274 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.810D+04 #integrals = 1.728D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6507884955 1.92D-02 6.79D-03 95.0 - 2 -595.6508256562 1.01D-03 8.28D-04 95.0 - 3 -595.6508269071 2.07D-04 1.77D-04 95.1 - 4 -595.6508273807 3.93D-05 3.37D-05 95.2 - 5 -595.6508272467 5.29D-06 4.10D-06 95.3 - 6 -595.6508272637 1.51D-06 1.01D-06 95.3 - 7 -595.6508273375 3.56D-07 1.98D-07 95.4 + 1 -595.6511571787 6.71D-07 3.52D-07 93.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6508273375 - (electrostatic) solvation energy = 595.6508273375 (******** kcal/mol) + sol phase energy = -595.6511571787 + (electrostatic) solvation energy = 595.6511571787 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.650827337528 - One-electron energy = -1003.994961591628 - Two-electron energy = 319.836366859443 - Nuclear repulsion energy = 82.091984937089 - COSMO energy = 6.415782457569 + Total SCF energy = -595.651157178741 + One-electron energy = -1003.311146132023 + Two-electron energy = 319.451591382459 + Nuclear repulsion energy = 81.707364043995 + COSMO energy = 6.501033526828 - Time for solution = 0.6s + Time for solution = 0.0s Final eigenvalues ----------------- 1 - 1 -104.0753 - 2 -25.8069 - 3 -11.2221 - 4 -10.4679 - 5 -7.9316 - 6 -7.9284 - 7 -7.9284 - 8 -1.2325 - 9 -1.0821 - 10 -0.9135 - 11 -0.6061 - 12 -0.6040 - 13 -0.4827 - 14 -0.4337 - 15 -0.4324 - 16 -0.3433 - 17 -0.3431 - 18 -0.3273 - 19 0.1604 - 20 0.3077 - 21 0.3432 - 22 0.4586 - 23 0.7298 - 24 0.8087 - 25 0.8102 - 26 0.8651 - 27 0.9502 - 28 0.9661 + 1 -104.0757 + 2 -25.8102 + 3 -11.2266 + 4 -10.4680 + 5 -7.9317 + 6 -7.9285 + 7 -7.9285 + 8 -1.2360 + 9 -1.0810 + 10 -0.9197 + 11 -0.6151 + 12 -0.6092 + 13 -0.4803 + 14 -0.4350 + 15 -0.4335 + 16 -0.3468 + 17 -0.3466 + 18 -0.3316 + 19 0.1524 + 20 0.3055 + 21 0.3419 + 22 0.4535 + 23 0.7281 + 24 0.8065 + 25 0.8089 + 26 0.8648 + 27 0.9451 + 28 0.9561 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.232481D+00 + Vector 8 Occ=2.000000D+00 E=-1.235975D+00 MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.828464 2 F s 10 -0.253281 2 F s - 11 0.229673 2 F s + 15 0.828937 2 F s 10 -0.253324 2 F s + 11 0.229590 2 F s - Vector 9 Occ=2.000000D+00 E=-1.082101D+00 - MO Center= 2.5D-01, -6.9D-01, 2.7D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.080951D+00 + MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.504712 6 Cl s 34 0.408270 6 Cl s - 26 -0.401842 6 Cl s 6 0.321061 1 C s + 30 0.501365 6 Cl s 34 0.407844 6 Cl s + 26 -0.399507 6 Cl s 6 0.326022 1 C s - Vector 10 Occ=2.000000D+00 E=-9.135270D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.196849D-01 + MO Center= -9.5D-02, 1.4D-01, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.585491 1 C s 34 -0.337040 6 Cl s - 30 -0.291655 6 Cl s 26 0.241802 6 Cl s - 1 -0.184902 1 C s 2 0.183960 1 C s + 6 0.579693 1 C s 34 -0.339241 6 Cl s + 30 -0.296403 6 Cl s 26 0.245795 6 Cl s + 1 -0.184450 1 C s 2 0.185227 1 C s - Vector 11 Occ=2.000000D+00 E=-6.060691D-01 - MO Center= -1.9D-01, 6.5D-01, -1.3D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.151489D-01 + MO Center= -1.8D-01, 6.6D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.268047 1 C pz 19 0.236827 3 H s - 9 0.233316 1 C pz 4 0.229815 1 C py - 8 0.202321 1 C py 3 0.169002 1 C px + 5 0.280397 1 C pz 19 0.242012 3 H s + 9 0.237784 1 C pz 4 0.230397 1 C py + 8 0.197145 1 C py 3 0.158717 1 C px - Vector 12 Occ=2.000000D+00 E=-6.039773D-01 - MO Center= -2.7D-01, 3.8D-01, -5.0D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.091951D-01 + MO Center= -2.9D-01, 3.9D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.316071 1 C px 7 0.255168 1 C px - 21 0.227862 4 H s 5 -0.217901 1 C pz - 23 -0.201981 5 H s 9 -0.178590 1 C pz - 22 0.166756 4 H s + 3 0.325178 1 C px 7 0.261249 1 C px + 21 0.225776 4 H s 5 -0.209241 1 C pz + 23 -0.209004 5 H s 9 -0.170275 1 C pz + 22 0.162088 4 H s 24 -0.152244 5 H s - Vector 13 Occ=2.000000D+00 E=-4.826513D-01 - MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-4.802659D-01 + MO Center= 2.5D-01, -6.8D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.423873 6 Cl py 36 0.331239 6 Cl py - 8 -0.200923 1 C py 28 -0.199805 6 Cl py - 33 -0.191821 6 Cl pz 4 -0.187783 1 C py - 31 -0.160684 6 Cl px + 32 0.427024 6 Cl py 36 0.338955 6 Cl py + 28 -0.201454 6 Cl py 8 -0.198891 1 C py + 33 -0.187976 6 Cl pz 4 -0.184557 1 C py + 31 -0.158561 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.337231D-01 - MO Center= 4.0D-01, -9.8D-01, 4.8D-01, r^2= 1.7D+00 + Vector 14 Occ=2.000000D+00 E=-4.350304D-01 + MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.429106 6 Cl pz 37 0.393606 6 Cl pz - 32 0.295588 6 Cl py 36 0.270930 6 Cl py - 31 0.258124 6 Cl px 35 0.237251 6 Cl px - 29 -0.198923 6 Cl pz + 33 0.450820 6 Cl pz 37 0.413898 6 Cl pz + 32 0.289698 6 Cl py 36 0.266389 6 Cl py + 31 0.230692 6 Cl px 35 0.211879 6 Cl px + 29 -0.209129 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.324227D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.335191D-01 + MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.486155 6 Cl px 35 0.446943 6 Cl px - 33 -0.319847 6 Cl pz 37 -0.293646 6 Cl pz - 27 -0.225281 6 Cl px + 31 0.501993 6 Cl px 35 0.462013 6 Cl px + 33 -0.293821 6 Cl pz 37 -0.270031 6 Cl pz + 27 -0.232752 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.433038D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634466 2 F px 12 0.503044 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.431094D-01 + Vector 16 Occ=2.000000D+00 E=-3.468371D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.555148 2 F pz 14 0.439921 2 F pz - 17 -0.321254 2 F py 13 -0.255466 2 F py + 16 0.522613 2 F px 12 0.414317 2 F px + 18 -0.362776 2 F pz 14 -0.287546 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.272511D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.1D+00 + Vector 17 Occ=2.000000D+00 E=-3.466032D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.513972 2 F py 13 0.417015 2 F py - 20 -0.333109 3 H s 6 0.301100 1 C s - 18 0.288439 2 F pz 14 0.234462 2 F pz - 8 0.169813 1 C py 9 0.163211 1 C pz + 18 0.435611 2 F pz 16 0.364352 2 F px + 14 0.344964 2 F pz 17 -0.305305 2 F py + 12 0.288763 2 F px 13 -0.242830 2 F py - Vector 19 Occ=0.000000D+00 E= 1.603543D-01 - MO Center= 7.0D-03, -9.0D-02, -3.4D-02, r^2= 2.5D+00 + Vector 18 Occ=2.000000D+00 E=-3.316063D-01 + MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.768863 1 C py 6 0.745818 1 C s - 36 -0.647472 6 Cl py 34 -0.451778 6 Cl s - 9 0.350842 1 C pz 37 0.323326 6 Cl pz - 4 -0.299690 1 C py 7 0.296852 1 C px - 32 -0.264145 6 Cl py 35 0.263492 6 Cl px + 17 0.516587 2 F py 13 0.418403 2 F py + 20 -0.341031 3 H s 6 0.301816 1 C s + 18 0.286182 2 F pz 14 0.232324 2 F pz + 8 0.163450 1 C py 9 0.162906 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.077156D-01 + Vector 19 Occ=0.000000D+00 E= 1.523738D-01 + MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.761907 1 C py 6 -0.691168 1 C s + 36 0.628103 6 Cl py 34 0.426947 6 Cl s + 9 -0.349224 1 C pz 37 -0.310603 6 Cl pz + 4 0.304320 1 C py 7 -0.294550 1 C px + 32 0.264984 6 Cl py 35 -0.253696 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.054908D-01 MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.982569 1 C s 24 -1.384650 5 H s - 22 -1.347081 4 H s 9 -0.682124 1 C pz - 7 -0.400119 1 C px 20 -0.197990 3 H s - 30 0.175111 6 Cl s 5 -0.150581 1 C pz + 6 2.011856 1 C s 24 -1.384069 5 H s + 22 -1.346543 4 H s 9 -0.658107 1 C pz + 7 -0.383811 1 C px 20 -0.219715 3 H s + 30 0.172659 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.431539D-01 + Vector 21 Occ=0.000000D+00 E= 3.419159D-01 MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.530072 4 H s 24 -1.495324 5 H s - 7 -1.250406 1 C px 9 0.720281 1 C pz - 3 -0.246764 1 C px 8 -0.161878 1 C py + 22 1.540029 4 H s 24 -1.504388 5 H s + 7 -1.255831 1 C px 9 0.725084 1 C pz + 3 -0.246253 1 C px 8 -0.161390 1 C py - Vector 22 Occ=0.000000D+00 E= 4.585818D-01 - MO Center= 3.1D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.534819D-01 + MO Center= 3.5D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.123309 3 H s 6 -0.963424 1 C s - 8 -0.932676 1 C py 9 -0.930781 1 C pz - 7 -0.408795 1 C px 24 -0.343626 5 H s - 22 -0.337966 4 H s 17 0.247847 2 F py - 15 -0.236036 2 F s 4 -0.180136 1 C py + 20 2.174361 3 H s 6 -0.986099 1 C s + 9 -0.963968 1 C pz 8 -0.935502 1 C py + 7 -0.430299 1 C px 24 -0.370153 5 H s + 22 -0.356776 4 H s 17 0.244619 2 F py + 15 -0.228477 2 F s 4 -0.175126 1 C py - Vector 23 Occ=0.000000D+00 E= 7.297585D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.280520D-01 + MO Center= 5.6D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.702452 6 Cl s 30 1.692787 6 Cl s - 32 -0.434812 6 Cl py 26 -0.379880 6 Cl s - 36 0.274026 6 Cl py 33 0.222868 6 Cl pz - 8 -0.220382 1 C py 31 0.183031 6 Cl px + 30 1.694561 6 Cl s 34 -1.693407 6 Cl s + 32 -0.429002 6 Cl py 26 -0.381523 6 Cl s + 36 0.278937 6 Cl py 33 0.222080 6 Cl pz + 8 -0.213585 1 C py 31 0.177958 6 Cl px + 6 -0.157028 1 C s - Vector 24 Occ=0.000000D+00 E= 8.087403D-01 - MO Center= 3.8D-01, -9.4D-01, 4.3D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.065035D-01 + MO Center= 3.6D-01, -9.3D-01, 4.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.823766 6 Cl pz 37 -0.741731 6 Cl pz - 32 0.676014 6 Cl py 36 -0.655398 6 Cl py - 31 0.467097 6 Cl px 35 -0.416893 6 Cl px - 29 -0.237920 6 Cl pz 19 0.233292 3 H s - 8 -0.229328 1 C py 9 -0.196559 1 C pz + 33 0.895809 6 Cl pz 37 -0.801946 6 Cl pz + 32 0.652583 6 Cl py 36 -0.630019 6 Cl py + 31 0.316442 6 Cl px 35 -0.275603 6 Cl px + 8 -0.259566 1 C py 9 -0.258635 1 C pz + 29 -0.259047 6 Cl pz 19 0.248090 3 H s - Vector 25 Occ=0.000000D+00 E= 8.101958D-01 - MO Center= 3.7D-01, -9.5D-01, 4.2D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.089072D-01 + MO Center= 3.7D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.977323 6 Cl px 35 -0.901385 6 Cl px - 33 -0.623329 6 Cl pz 37 0.574196 6 Cl pz - 27 -0.281891 6 Cl px 7 -0.259299 1 C px - 21 0.205434 4 H s 23 -0.191137 5 H s - 29 0.179808 6 Cl pz 3 0.164898 1 C px + 31 1.031594 6 Cl px 35 -0.946756 6 Cl px + 33 -0.492600 6 Cl pz 37 0.454100 6 Cl pz + 7 -0.299332 1 C px 27 -0.297782 6 Cl px + 23 -0.210702 5 H s 21 0.195522 4 H s + 3 0.182980 1 C px 32 0.178049 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.651441D-01 - MO Center= 2.3D-01, -6.7D-01, 2.4D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.647880D-01 + MO Center= 2.1D-01, -6.3D-01, 2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.320483 6 Cl s 36 1.253041 6 Cl py - 8 0.902740 1 C py 30 -0.867208 6 Cl s - 32 -0.814321 6 Cl py 37 -0.740365 6 Cl pz - 35 -0.579603 6 Cl px 33 0.507435 6 Cl pz - 31 0.392784 6 Cl px 9 -0.382164 1 C pz + 34 1.277920 6 Cl s 36 1.224113 6 Cl py + 8 0.914245 1 C py 30 -0.844804 6 Cl s + 32 -0.802165 6 Cl py 37 -0.735592 6 Cl pz + 35 -0.569044 6 Cl px 33 0.511818 6 Cl pz + 31 0.389129 6 Cl px 9 -0.367078 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.501587D-01 - MO Center= -8.4D-02, 3.6D-01, -9.0D-02, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.451337D-01 + MO Center= -8.2D-02, 3.5D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.267921 1 C px 9 -0.714281 1 C pz - 3 -0.657832 1 C px 35 -0.563442 6 Cl px - 23 0.469194 5 H s 21 -0.465940 4 H s - 5 0.369055 1 C pz 31 0.360717 6 Cl px - 37 0.318092 6 Cl pz 33 -0.204900 6 Cl pz + 7 1.268087 1 C px 9 -0.713722 1 C pz + 3 -0.653599 1 C px 35 -0.569164 6 Cl px + 23 0.465104 5 H s 21 -0.461287 4 H s + 31 0.373934 6 Cl px 5 0.368305 1 C pz + 37 0.322550 6 Cl pz 33 -0.213913 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.661306D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.560952D-01 + MO Center= -1.8D-01, 1.4D-01, -3.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.225397 1 C pz 8 0.786062 1 C py - 5 -0.638526 1 C pz 7 0.593020 1 C px - 37 -0.474195 6 Cl pz 19 -0.471050 3 H s - 36 -0.390409 6 Cl py 4 -0.364965 1 C py - 3 -0.314219 1 C px 33 0.293209 6 Cl pz + 9 1.219461 1 C pz 8 0.792514 1 C py + 5 -0.617195 1 C pz 7 0.591239 1 C px + 19 -0.480219 3 H s 37 -0.475888 6 Cl pz + 36 -0.428013 6 Cl py 4 -0.370448 1 C py + 33 0.305823 6 Cl pz 3 -0.302555 1 C px center of mass -------------- - x = 0.49003855 y = 0.67981738 z = 0.98601126 + x = 0.48868309 y = 0.68070333 z = 0.98423835 moments of inertia (a.u.) ------------------ - 832.177528020476 26.049716546460 -26.588877056009 - 26.049716546460 106.328493824632 -125.348374554475 - -26.588877056009 -125.348374554475 773.780108704819 + 841.262136077618 26.508658324029 -26.763538026669 + 26.508658324029 106.844829311979 -125.990588865030 + -26.763538026669 -125.990588865030 782.677419657738 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.52 1.23 1.58 + 1 C 6 6.67 1.99 0.38 1.52 1.23 1.56 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 + 3 H 1 0.70 0.45 0.25 + 4 H 1 0.72 0.47 0.24 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.49 + 6 Cl 17 17.34 2.00 1.96 5.91 1.10 2.97 0.90 2.51 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -43970,19 +39221,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.132310 0.000000 15.251433 - 1 0 1 0 -3.620188 0.000000 23.696454 - 1 0 0 1 -2.821992 0.000000 31.087643 + 1 1 0 0 -1.154063 0.000000 15.209044 + 1 0 1 0 -3.630585 0.000000 23.709098 + 1 0 0 1 -2.862304 0.000000 31.030649 - 2 2 0 0 -19.807393 0.000000 22.793823 - 2 1 1 0 -2.363339 0.000000 -2.793593 - 2 1 0 1 -1.628831 0.000000 29.204525 - 2 0 2 0 -49.143990 0.000000 376.562093 - 2 0 1 1 -11.003727 0.000000 79.551885 - 2 0 0 2 -24.475626 0.000000 74.898910 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.770862 0.000000 22.829428 + 2 1 1 0 -2.375129 0.000000 -3.031631 + 2 1 0 1 -1.635696 0.000000 29.206980 + 2 0 2 0 -49.572366 0.000000 380.713936 + 2 0 1 1 -11.110207 0.000000 79.823857 + 2 0 0 2 -24.468466 0.000000 74.936033 NWChem Gradients Module ----------------------- @@ -43999,46 +39247,219 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.449853 0.978895 -0.628211 -0.002679 0.011110 -0.006442 - 2 F 0.621912 5.615885 2.363427 0.001640 0.010781 0.004744 - 3 H 0.057042 2.499895 0.612745 -0.002295 -0.015323 -0.007969 - 4 H 0.489793 0.957866 -2.427709 0.000609 -0.001810 -0.000047 - 5 H -2.434334 0.577795 -0.774152 0.000073 -0.002469 0.000284 - 6 Cl 0.837697 -2.162085 0.951481 0.002652 -0.002289 0.009430 + 1 C -0.457639 0.999125 -0.636172 0.000122 0.027823 0.006439 + 2 F 0.621330 5.642230 2.365092 0.000189 0.008539 0.002677 + 3 H 0.060536 2.471766 0.610731 -0.004000 -0.023298 -0.012750 + 4 H 0.493305 0.959204 -2.423397 0.000379 -0.002677 0.001504 + 5 H -2.433047 0.576715 -0.768246 0.001958 -0.003088 0.000946 + 6 Cl 0.837771 -2.180789 0.949575 0.001353 -0.007298 0.001183 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.65082733752809 - neb: sum0a,sum0b,sum0,sum0_old= 4.1916450229468633E-002 7.0086558383060979E-002 7.0086558383060979E-002 4.1916450229468633E-002 1 F 5.0000000000000010E-002 - neb: sum,sum0,sum0_old= 0.17450344625926195 7.0086558383060979E-002 4.1916450229468633E-002 - neb: ||,= 2.0473507327634081E-002 0.17450344625926195 - neb: taking fixed point step, running internal beads + neb: final energy -595.65115717874073 + neb: imax,Gmax= 109 0.12411458064312554 + + neb: Path Energy # 7 + neb: ---------------------------- + neb: 1 -595.76451116536055 + neb: 2 -595.75178143592996 + neb: 3 -595.71342942583647 + neb: 4 -595.66437401930989 + neb: 5 -595.63166527389592 + neb: 6 -595.62623753102321 + neb: 7 -595.63484383621369 + neb: 8 -595.64546594906983 + neb: 9 -595.65115717874073 + neb: 10 -595.64853155068727 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.764511 +C -0.129967 1.217025 0.011417 +F -0.349175 2.621331 -0.010145 +H 0.429645 0.964579 0.895286 +H 0.422060 0.933614 -0.867230 +H -1.081276 0.715716 0.024032 +Cl 0.244232 -1.971061 -0.001723 + 6 +energy= -595.751781 +C -0.150854 1.158601 -0.037072 +F -0.259467 2.645377 0.150604 +H 0.385999 0.985888 0.829565 +H 0.397258 0.882519 -0.926354 +H -1.111894 0.666685 -0.037612 +Cl 0.274476 -1.857867 0.072506 + 6 +energy= -595.713429 +C -0.169690 1.078315 -0.087637 +F -0.172528 2.686270 0.310805 +H 0.341897 1.021546 0.766611 +H 0.376548 0.829127 -0.984830 +H -1.143276 0.614782 -0.095563 +Cl 0.302568 -1.748836 0.142252 + 6 +energy= -595.664374 +C -0.183706 0.974651 -0.135843 +F -0.091138 2.742501 0.465609 +H 0.296802 1.072471 0.705115 +H 0.359534 0.778193 -1.038551 +H -1.172532 0.564928 -0.147187 +Cl 0.326558 -1.651541 0.202495 + 6 +energy= -595.631665 +C -0.192737 0.860975 -0.178160 +F -0.011952 2.800052 0.617212 +H 0.248277 1.132559 0.639673 +H 0.343246 0.729224 -1.087951 +H -1.198526 0.517187 -0.195473 +Cl 0.347210 -1.558793 0.256338 + 6 +energy= -595.626238 +C -0.200283 0.754397 -0.215169 +F 0.069527 2.849804 0.770417 +H 0.195354 1.191671 0.566158 +H 0.325132 0.677827 -1.135437 +H -1.221712 0.467687 -0.244950 +Cl 0.367499 -1.460182 0.310621 + 6 +energy= -595.634844 +C -0.218367 0.673387 -0.263052 +F 0.155055 2.894079 0.928372 +H 0.139766 1.238715 0.486025 +H 0.307592 0.621307 -1.184272 +H -1.245304 0.414297 -0.297852 +Cl 0.396775 -1.360581 0.382416 + 6 +energy= -595.645466 +C -0.223418 0.588962 -0.294430 +F 0.243587 2.939849 1.090529 +H 0.084450 1.276861 0.403726 +H 0.279628 0.572050 -1.233718 +H -1.265522 0.359990 -0.352266 +Cl 0.416792 -1.256509 0.437798 + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032034 1.308002 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.648532 +C -0.260082 0.465317 -0.381633 +F 0.414123 3.040166 1.412717 +H -0.019845 1.332382 0.243257 +H 0.240698 0.451436 -1.331036 +H -1.309431 0.250979 -0.459095 +Cl 0.470054 -1.059075 0.567428 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 7 -595.669532 -595.631665 -595.764511 -595.626238 0.12411 0.02230 0.00000 0.00000 93.7 + ok ok + + it,converged= 7 F + neb: iteration # 8 + neb: using damped Verlet algorithm neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.28507347 2.18944022 -0.07005616 2.000 + 2 -0.49032100 4.99903989 0.28460060 1.720 + 3 0.72943219 1.86305951 1.56765136 1.300 + 4 0.75070925 1.66771974 -1.75055615 1.300 + 5 -2.10117547 1.25985349 -0.07107569 1.300 + 6 0.51868497 -3.51086194 0.13701683 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 106.867 angstrom**2 + molecular volume = 65.896 angstrom**3 + G(cav/disp) = 1.394 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -44047,31 +39468,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28785852 2.20758342 -0.07016427 2.000 - 2 -0.48934270 4.97562581 0.28244557 1.720 - 3 0.73541970 1.83550576 1.57074527 1.300 - 4 0.74343319 1.67664388 -1.75653712 1.300 - 5 -2.10507384 1.26819321 -0.08079432 1.300 - 6 0.52567868 -3.49530065 0.15188583 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 173 ) 173 - 2 ( 24, 362 ) 362 - 3 ( 9, 133 ) 133 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 104 - molecular surface = 90.138 angstrom**2 - molecular volume = 55.654 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -44107,7 +39503,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 97.8s + Forming initial guess at 94.1s Loading old vectors from job with title : @@ -44115,7 +39511,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 97.8s + Starting SCF solution at 94.1s @@ -44128,286 +39524,264 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.817D+04 #integrals = 1.676D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7533725088 3.74D-02 1.07D-02 96.0 - 2 -595.7534598437 6.43D-04 2.56D-04 96.1 - 3 -595.7534592395 4.64D-05 2.20D-05 96.2 - 4 -595.7534595072 4.21D-06 1.76D-06 96.3 - 5 -595.7534593543 7.44D-07 1.99D-07 96.3 + 1 -595.7517814450 4.36D-07 1.31D-07 94.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7534593543 - (electrostatic) solvation energy = 595.7534593543 (******** kcal/mol) + sol phase energy = -595.7517814450 + (electrostatic) solvation energy = 595.7517814450 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.753459354289 - One-electron energy = -1001.409629675289 - Two-electron energy = 318.192344532203 - Nuclear repulsion energy = 80.942353361303 - COSMO energy = 6.521472427494 + Total SCF energy = -595.751781444953 + One-electron energy = -1000.810682848480 + Two-electron energy = 317.865706247863 + Nuclear repulsion energy = 80.584463209870 + COSMO energy = 6.608731945794 - Time for solution = 0.4s + Time for solution = 0.0s Final eigenvalues ----------------- 1 - 1 -103.9728 - 2 -26.0969 - 3 -11.2221 - 4 -10.3618 - 5 -7.8246 - 6 -7.8246 - 7 -7.8246 - 8 -1.5121 - 9 -0.9489 - 10 -0.9273 - 11 -0.6541 - 12 -0.6401 - 13 -0.5988 - 14 -0.5093 - 15 -0.5089 - 16 -0.3630 - 17 -0.3628 - 18 -0.3596 - 19 0.2994 - 20 0.3263 - 21 0.3638 - 22 0.3804 - 23 0.7398 - 24 0.8677 - 25 0.8697 - 26 0.8756 - 27 0.9475 - 28 0.9583 + 1 -103.9770 + 2 -26.0934 + 3 -11.2241 + 4 -10.3660 + 5 -7.8289 + 6 -7.8288 + 7 -7.8288 + 8 -1.5041 + 9 -0.9530 + 10 -0.9312 + 11 -0.6528 + 12 -0.6371 + 13 -0.5915 + 14 -0.5125 + 15 -0.5122 + 16 -0.3672 + 17 -0.3670 + 18 -0.3639 + 19 0.2937 + 20 0.3199 + 21 0.3622 + 22 0.3771 + 23 0.7349 + 24 0.8627 + 25 0.8655 + 26 0.8702 + 27 0.9423 + 28 0.9551 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.488821D-01 - MO Center= 1.3D-01, -8.0D-01, 5.0D-02, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-9.530461D-01 + MO Center= 1.4D-01, -8.3D-01, 4.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.449709 6 Cl s 30 0.447226 6 Cl s - 26 -0.373853 6 Cl s 6 0.330555 1 C s + 34 0.452350 6 Cl s 30 0.449671 6 Cl s + 26 -0.375945 6 Cl s 6 0.328065 1 C s - Vector 10 Occ=2.000000D+00 E=-9.273204D-01 - MO Center= 7.9D-03, 1.5D-01, 2.9D-02, r^2= 3.4D+00 + Vector 10 Occ=2.000000D+00 E=-9.312064D-01 + MO Center= 6.7D-03, 1.6D-01, 2.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.476120 1 C s 34 -0.342851 6 Cl s - 30 -0.327271 6 Cl s 26 0.276799 6 Cl s - 15 -0.216554 2 F s 2 0.173804 1 C s - 1 -0.164241 1 C s + 6 0.480871 1 C s 34 -0.339330 6 Cl s + 30 -0.324006 6 Cl s 26 0.273995 6 Cl s + 15 -0.211882 2 F s 2 0.175418 1 C s + 1 -0.165790 1 C s - Vector 11 Occ=2.000000D+00 E=-6.541353D-01 - MO Center= -1.8D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.528148D-01 + MO Center= -1.8D-01, 1.7D+00, 7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.306467 2 F pz 14 0.283958 2 F pz - 5 0.246414 1 C pz 9 0.216399 1 C pz - 16 0.200785 2 F px 12 0.185294 2 F px - 19 0.157307 3 H s + 18 0.291783 2 F pz 14 0.270211 2 F pz + 5 0.254477 1 C pz 9 0.218156 1 C pz + 16 0.193576 2 F px 12 0.178533 2 F px + 19 0.166912 3 H s - Vector 12 Occ=2.000000D+00 E=-6.400963D-01 - MO Center= -2.4D-01, 1.9D+00, -9.7D-03, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.370629D-01 + MO Center= -2.4D-01, 1.8D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.349510 2 F px 12 0.322926 2 F px - 7 0.232524 1 C px 3 0.228963 1 C px - 18 -0.207416 2 F pz 14 -0.191609 2 F pz + 16 0.336680 2 F px 12 0.310998 2 F px + 3 0.236713 1 C px 7 0.235978 1 C px + 18 -0.202160 2 F pz 14 -0.186718 2 F pz - Vector 13 Occ=2.000000D+00 E=-5.987882D-01 + Vector 13 Occ=2.000000D+00 E=-5.914586D-01 MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.463640 2 F py 13 0.389698 2 F py - 4 -0.254415 1 C py 18 0.188225 2 F pz - 14 0.163698 2 F pz 8 -0.158174 1 C py + 17 0.462444 2 F py 13 0.388632 2 F py + 4 -0.249732 1 C py 18 0.194803 2 F pz + 14 0.169132 2 F pz 8 -0.164624 1 C py - Vector 14 Occ=2.000000D+00 E=-5.092954D-01 - MO Center= -2.0D-01, 1.8D+00, 2.0D-01, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-5.125412D-01 + MO Center= -2.9D-01, 1.8D+00, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.360151 2 F px 12 0.304544 2 F px - 18 0.286976 2 F pz 14 0.243561 2 F pz - 3 -0.227608 1 C px 19 -0.211627 3 H s - 5 -0.186505 1 C pz 20 -0.186164 3 H s - 24 0.166969 5 H s 23 0.153006 5 H s + 16 0.454468 2 F px 12 0.385434 2 F px + 3 -0.276300 1 C px 24 0.211070 5 H s + 23 0.194017 5 H s 19 -0.159142 3 H s - Vector 15 Occ=2.000000D+00 E=-5.089414D-01 - MO Center= -1.8D-01, 1.7D+00, -1.0D-01, r^2= 1.7D+00 + Vector 15 Occ=2.000000D+00 E=-5.122327D-01 + MO Center= -9.3D-02, 1.8D+00, -1.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.341511 2 F pz 14 0.288751 2 F pz - 16 -0.279301 2 F px 12 -0.235674 2 F px - 22 0.232313 4 H s 5 -0.224806 1 C pz - 21 0.213053 4 H s 3 0.187328 1 C px - 24 -0.162062 5 H s 23 -0.150109 5 H s + 18 0.438420 2 F pz 14 0.372331 2 F pz + 5 -0.273444 1 C pz 22 0.215637 4 H s + 21 0.198130 4 H s 19 -0.151014 3 H s - Vector 16 Occ=2.000000D+00 E=-3.630115D-01 - MO Center= 2.8D-01, -1.8D+00, 8.0D-02, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.671730D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580351 6 Cl pz 33 0.549560 6 Cl pz - 29 -0.263034 6 Cl pz + 37 0.564473 6 Cl pz 33 0.534880 6 Cl pz + 29 -0.255972 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.628222D-01 - MO Center= 2.8D-01, -1.8D+00, 8.0D-02, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.670112D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.578798 6 Cl px 31 0.548461 6 Cl px - 27 -0.262467 6 Cl px + 35 0.564422 6 Cl px 31 0.535094 6 Cl px + 27 -0.256045 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.596152D-01 - MO Center= 2.7D-01, -1.8D+00, 8.1D-02, r^2= 1.5D+00 + Vector 18 Occ=2.000000D+00 E=-3.638914D-01 + MO Center= 2.7D-01, -1.8D+00, 7.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575317 6 Cl py 32 0.551914 6 Cl py - 28 -0.263382 6 Cl py + 36 0.577031 6 Cl py 32 0.553348 6 Cl py + 28 -0.264089 6 Cl py - Vector 19 Occ=0.000000D+00 E= 2.993555D-01 - MO Center= -6.7D-02, 1.1D+00, 1.0D-01, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 2.937303D-01 + MO Center= -8.5D-02, 1.2D+00, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.474020 1 C s 20 -1.142210 3 H s - 8 -0.952636 1 C py 24 -0.727955 5 H s - 22 -0.719942 4 H s 15 0.377332 2 F s - 4 -0.276385 1 C py 17 -0.276307 2 F py - 7 0.245667 1 C px 9 0.189105 1 C pz + 6 1.152619 1 C s 20 -1.055947 3 H s + 8 -0.960798 1 C py 24 -0.561197 5 H s + 22 -0.538351 4 H s 15 0.428561 2 F s + 17 -0.345852 2 F py 4 -0.309800 1 C py + 7 0.269400 1 C px 9 0.242323 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.263280D-01 - MO Center= -3.0D-01, 9.5D-01, -4.1D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 3.198681D-01 + MO Center= -3.0D-01, 8.7D-01, -4.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.653160 1 C s 22 -1.101460 4 H s - 24 -1.034806 5 H s 9 -0.545209 1 C pz - 15 -0.363866 2 F s 17 0.358013 2 F py - 7 -0.310241 1 C px 30 0.200127 6 Cl s - 13 0.196215 2 F py 8 0.174849 1 C py + 6 1.919409 1 C s 22 -1.165942 4 H s + 24 -1.132002 5 H s 9 -0.433244 1 C pz + 17 0.313651 2 F py 15 -0.292387 2 F s + 7 -0.239460 1 C px 20 -0.239358 3 H s + 30 0.200017 6 Cl s 13 0.175735 2 F py - Vector 21 Occ=0.000000D+00 E= 3.637526D-01 - MO Center= -3.7D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.621824D-01 + MO Center= -3.6D-01, 7.8D-01, -4.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.508166 5 H s 22 1.446366 4 H s - 7 -1.194363 1 C px 9 0.664696 1 C pz - 3 -0.279403 1 C px 8 -0.167543 1 C py - 5 0.156401 1 C pz + 24 -1.507607 5 H s 22 1.464480 4 H s + 7 -1.200376 1 C px 9 0.668597 1 C pz + 3 -0.278084 1 C px 8 -0.168825 1 C py + 5 0.156173 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.804195D-01 - MO Center= 2.6D-01, 1.0D+00, 6.1D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 3.771367D-01 + MO Center= 2.7D-01, 9.9D-01, 6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.869054 3 H s 9 -1.155093 1 C pz - 6 -0.727088 1 C s 22 -0.596903 4 H s - 7 -0.590918 1 C px 24 -0.559095 5 H s - 8 -0.478729 1 C py 15 0.351851 2 F s - 17 -0.294123 2 F py 5 -0.235233 1 C pz + 20 1.938005 3 H s 9 -1.203075 1 C pz + 6 -0.680919 1 C s 22 -0.646549 4 H s + 7 -0.618458 1 C px 24 -0.595899 5 H s + 8 -0.439211 1 C py 15 0.300115 2 F s + 17 -0.257570 2 F py 5 -0.240682 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.397877D-01 - MO Center= 2.6D-01, -1.7D+00, 6.9D-02, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 7.348802D-01 + MO Center= 2.5D-01, -1.7D+00, 6.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.742516 6 Cl s 34 -1.602481 6 Cl s - 26 -0.417123 6 Cl s 6 -0.384573 1 C s - 4 -0.274227 1 C py 8 0.187695 1 C py - 20 0.173867 3 H s 32 -0.156816 6 Cl py + 30 1.741988 6 Cl s 34 -1.600881 6 Cl s + 26 -0.417274 6 Cl s 6 -0.386084 1 C s + 4 -0.278873 1 C py 8 0.196274 1 C py + 20 0.169235 3 H s - Vector 24 Occ=0.000000D+00 E= 8.676827D-01 - MO Center= 1.9D-01, -1.4D+00, 7.3D-02, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.626565D-01 + MO Center= 1.8D-01, -1.4D+00, 4.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.149785 6 Cl pz 37 -1.062190 6 Cl pz - 9 -0.593834 1 C pz 29 -0.334220 6 Cl pz - 21 -0.251774 4 H s 19 0.196635 3 H s - 5 0.193548 1 C pz 20 0.168992 3 H s - 22 -0.166071 4 H s + 33 1.128482 6 Cl pz 37 -1.041814 6 Cl pz + 9 -0.623967 1 C pz 29 -0.328088 6 Cl pz + 19 0.247411 3 H s 20 0.215545 3 H s + 31 0.212722 6 Cl px 21 -0.207692 4 H s + 5 0.205820 1 C pz 35 -0.196187 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.697146D-01 - MO Center= 2.4D-01, -1.5D+00, 5.3D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.655397D-01 + MO Center= 2.4D-01, -1.5D+00, 6.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.145848 6 Cl px 35 -1.060692 6 Cl px - 7 -0.539895 1 C px 27 -0.332892 6 Cl px - 23 -0.248196 5 H s 32 0.194259 6 Cl py - 36 -0.179084 6 Cl py 3 0.173643 1 C px - 24 -0.172999 5 H s 19 0.155697 3 H s + 31 1.125215 6 Cl px 35 -1.041856 6 Cl px + 7 -0.527075 1 C px 27 -0.326877 6 Cl px + 23 -0.236075 5 H s 33 -0.229542 6 Cl pz + 32 0.225673 6 Cl py 37 0.212265 6 Cl pz + 36 -0.206074 6 Cl py 3 0.170024 1 C px - Vector 26 Occ=0.000000D+00 E= 8.755989D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.701519D-01 + MO Center= 1.8D-01, -1.1D+00, 4.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.029784 6 Cl py 36 -0.917222 6 Cl py - 4 -0.498363 1 C py 8 0.411636 1 C py - 6 -0.325539 1 C s 28 -0.301545 6 Cl py - 31 -0.196097 6 Cl px 35 0.176574 6 Cl px - 20 0.152997 3 H s 23 0.150357 5 H s + 32 1.032550 6 Cl py 36 -0.918688 6 Cl py + 4 -0.485380 1 C py 8 0.408111 1 C py + 6 -0.322344 1 C s 28 -0.302439 6 Cl py + 31 -0.225287 6 Cl px 35 0.203669 6 Cl px + 34 0.174421 6 Cl s 30 -0.164028 6 Cl s - Vector 27 Occ=0.000000D+00 E= 9.474824D-01 - MO Center= -1.7D-01, 8.0D-01, -1.6D-01, r^2= 3.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.423376D-01 + MO Center= -1.6D-01, 7.5D-01, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.188723 1 C pz 7 0.747982 1 C px - 5 -0.616562 1 C pz 19 -0.502977 3 H s - 3 -0.401504 1 C px 33 0.392516 6 Cl pz - 37 -0.390531 6 Cl pz 23 0.283138 5 H s - 21 0.242383 4 H s 31 0.231011 6 Cl px + 9 1.178158 1 C pz 7 0.748604 1 C px + 5 -0.605904 1 C pz 19 -0.499932 3 H s + 33 0.410360 6 Cl pz 37 -0.407745 6 Cl pz + 3 -0.399749 1 C px 23 0.282635 5 H s + 31 0.244799 6 Cl px 35 -0.243528 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.582840D-01 - MO Center= -7.0D-02, 9.0D-01, 7.8D-02, r^2= 2.9D+00 + Vector 28 Occ=0.000000D+00 E= 9.551121D-01 + MO Center= -6.9D-02, 9.0D-01, 7.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.117994 1 C px 9 -0.722853 1 C pz - 3 -0.617627 1 C px 21 -0.476807 4 H s - 23 0.452034 5 H s 5 0.397200 1 C pz - 35 -0.349981 6 Cl px 31 0.347438 6 Cl px - 33 -0.232806 6 Cl pz 37 0.233957 6 Cl pz + 7 1.118377 1 C px 9 -0.731816 1 C pz + 3 -0.613224 1 C px 21 -0.479677 4 H s + 23 0.452219 5 H s 5 0.398890 1 C pz + 35 -0.346297 6 Cl px 31 0.343430 6 Cl px + 37 0.234453 6 Cl pz 33 -0.233099 6 Cl pz center of mass -------------- - x = 0.07247680 y = 0.05234088 z = 0.13866564 + x = 0.06922274 y = 0.04789567 z = 0.13192549 moments of inertia (a.u.) ------------------ - 970.358531957966 118.470232334198 0.265269289067 - 118.470232334198 27.070080715343 -5.609608122504 - 0.265269289067 -5.609608122504 984.113578224395 + 977.699078870321 118.002061173275 0.577831959900 + 118.002061173275 26.797365034714 -7.842342940937 + 0.577831959900 -7.842342940937 991.248944640228 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.39 1.53 1.04 1.28 + 1 C 6 6.23 1.99 0.39 1.53 1.04 1.29 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.78 0.48 0.30 - 5 H 1 0.78 0.48 0.30 + 3 H 1 0.76 0.51 0.25 + 4 H 1 0.78 0.48 0.29 + 5 H 1 0.78 0.49 0.30 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 Multipole analysis of the density wrt the origin @@ -44417,19 +39791,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.420231 0.000000 2.179081 - 1 0 1 0 2.219416 0.000000 3.386365 - 1 0 0 1 -0.289319 0.000000 4.436497 + 1 1 0 0 -0.408371 0.000000 2.073281 + 1 0 1 0 2.196722 0.000000 3.233980 + 1 0 0 1 -0.279579 0.000000 4.216374 - 2 2 0 0 -20.446707 0.000000 12.874900 - 2 1 1 0 2.747289 0.000000 -57.035091 - 2 1 0 1 0.008693 0.000000 0.253971 - 2 0 2 0 -41.268322 0.000000 467.531900 - 2 0 1 1 0.000762 0.000000 2.529219 - 2 0 0 2 -20.095242 0.000000 6.698887 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -20.410952 0.000000 12.735487 + 2 1 1 0 2.753370 0.000000 -56.798874 + 2 1 0 1 0.007606 0.000000 0.050761 + 2 0 2 0 -41.567544 0.000000 471.059577 + 2 0 1 1 -0.057952 0.000000 3.618109 + 2 0 0 2 -20.063800 0.000000 6.604605 NWChem Gradients Module ----------------------- @@ -44446,42 +39817,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.287859 2.207583 -0.070164 0.003593 -0.031654 -0.001205 - 2 F -0.489343 4.975626 0.282446 0.010418 0.024405 0.023609 - 3 H 0.735420 1.835506 1.570745 -0.013822 0.025491 -0.016980 - 4 H 0.743433 1.676644 -1.756537 0.001516 -0.012319 -0.003529 - 5 H -2.105074 1.268193 -0.080794 -0.001044 -0.012096 -0.002152 - 6 Cl 0.525679 -3.495301 0.151886 -0.000661 0.006172 0.000257 + 1 C -0.285073 2.189440 -0.070056 0.007438 -0.043145 0.002395 + 2 F -0.490321 4.999040 0.284601 0.009457 0.031860 0.024469 + 3 H 0.729432 1.863060 1.567651 -0.017414 0.028318 -0.022931 + 4 H 0.750709 1.667720 -1.750556 0.001129 -0.011783 -0.002323 + 5 H -2.101175 1.259853 -0.071076 0.000081 -0.011618 -0.001895 + 6 Cl 0.518685 -3.510862 0.137017 -0.000691 0.006368 0.000286 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75345935428879 + neb: final energy -595.75178144495260 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.32066856 2.03772006 -0.16561073 2.000 + 2 -0.32603141 5.07631731 0.58733733 1.720 + 3 0.64609295 1.93044240 1.44868582 1.300 + 4 0.71157243 1.56682443 -1.86106081 1.300 + 5 -2.16047947 1.16176955 -0.18058748 1.300 + 6 0.57177068 -3.30482298 0.26881692 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.917 angstrom**2 + molecular volume = 66.586 angstrom**3 + G(cav/disp) = 1.400 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -44490,31 +39887,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32813073 2.05965613 -0.17158037 2.000 - 2 -0.32010191 5.04391050 0.59110982 1.720 - 3 0.65475451 1.89574868 1.45669786 1.300 - 4 0.70361523 1.57594828 -1.87543170 1.300 - 5 -2.17097174 1.17037707 -0.19630757 1.300 - 6 0.58309115 -3.27738925 0.29309292 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 173 ) 173 - 2 ( 24, 384 ) 384 - 3 ( 8, 118 ) 118 - 4 ( 10, 144 ) 144 - 5 ( 14, 136 ) 136 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 90.441 angstrom**2 - molecular volume = 55.819 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -44550,7 +39922,4849 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 98.7s + Forming initial guess at 94.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 94.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.7134294819 7.91D-07 2.65D-07 94.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.7134294819 + (electrostatic) solvation energy = 595.7134294819 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.713429481932 + One-electron energy = -1000.809531131547 + Two-electron energy = 318.025849017498 + Nuclear repulsion energy = 80.463153566654 + COSMO energy = 6.607099065462 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9783 + 2 -26.0594 + 3 -11.2304 + 4 -10.3673 + 5 -7.8302 + 6 -7.8301 + 7 -7.8300 + 8 -1.4518 + 9 -0.9606 + 10 -0.9316 + 11 -0.6468 + 12 -0.6112 + 13 -0.5389 + 14 -0.5132 + 15 -0.4998 + 16 -0.3683 + 17 -0.3680 + 18 -0.3631 + 19 0.2335 + 20 0.3093 + 21 0.3581 + 22 0.3788 + 23 0.7354 + 24 0.8569 + 25 0.8614 + 26 0.8903 + 27 0.9363 + 28 0.9513 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.451839D+00 + MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.790488 2 F s 10 -0.248634 2 F s + 11 0.237494 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.605507D-01 + MO Center= 1.0D-01, -4.8D-01, 6.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.409323 6 Cl s 34 0.405786 6 Cl s + 6 0.383884 1 C s 26 -0.340922 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.315585D-01 + MO Center= 6.6D-02, -2.0D-01, 5.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.447133 1 C s 34 -0.394384 6 Cl s + 30 -0.373531 6 Cl s 26 0.316549 6 Cl s + 2 0.165598 1 C s 15 -0.161986 2 F s + 1 -0.154734 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.468016D-01 + MO Center= -1.4D-01, 1.4D+00, 5.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.299810 1 C pz 9 0.221934 1 C pz + 19 0.209595 3 H s 17 -0.180549 2 F py + 3 0.168812 1 C px 18 0.164834 2 F pz + 13 -0.159265 2 F py 14 0.153151 2 F pz + + Vector 12 Occ=2.000000D+00 E=-6.112354D-01 + MO Center= -2.3D-01, 1.4D+00, -1.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.284805 1 C px 7 0.259703 1 C px + 16 0.253836 2 F px 12 0.232707 2 F px + 21 0.182528 4 H s 23 -0.179972 5 H s + 5 -0.169826 1 C pz 9 -0.154739 1 C pz + 18 -0.150998 2 F pz + + Vector 13 Occ=2.000000D+00 E=-5.389106D-01 + MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.404741 2 F pz 14 0.347253 2 F pz + 17 0.297259 2 F py 13 0.248582 2 F py + 16 0.189897 2 F px 4 -0.187572 1 C py + 8 -0.176950 1 C py 12 0.163877 2 F px + + Vector 14 Occ=2.000000D+00 E=-5.131913D-01 + MO Center= -2.1D-01, 2.1D+00, 1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.461613 2 F px 12 0.395056 2 F px + 18 -0.262029 2 F pz 14 -0.224186 2 F pz + 3 -0.194652 1 C px 24 0.171829 5 H s + 22 -0.170879 4 H s + + Vector 15 Occ=2.000000D+00 E=-4.997899D-01 + MO Center= -1.1D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.376949 2 F py 13 0.314322 2 F py + 18 -0.289388 2 F pz 14 -0.248741 2 F pz + 16 -0.217342 2 F px 5 0.200569 1 C pz + 12 -0.185478 2 F px 19 0.184957 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.682542D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.579487 6 Cl pz 33 0.550017 6 Cl pz + 29 -0.263117 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.680491D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.578144 6 Cl px 31 0.549031 6 Cl px + 27 -0.262609 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.631212D-01 + MO Center= 2.9D-01, -1.6D+00, 1.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.574588 6 Cl py 32 0.547325 6 Cl py + 28 -0.261404 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.335214D-01 + MO Center= -1.9D-01, 1.4D+00, -4.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.713999 1 C py 17 0.427775 2 F py + 20 0.400818 3 H s 4 0.381196 1 C py + 15 -0.381525 2 F s 13 0.260050 2 F py + 9 -0.256021 1 C pz 7 -0.241343 1 C px + 18 0.152708 2 F pz + + Vector 20 Occ=0.000000D+00 E= 3.092966D-01 + MO Center= -2.6D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.240438 1 C s 22 -1.256310 4 H s + 24 -1.243524 5 H s 20 -0.808706 3 H s + 8 -0.481824 1 C py 9 -0.211760 1 C pz + 1 -0.159475 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.580874D-01 + MO Center= -3.7D-01, 7.3D-01, -5.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.492682 5 H s 22 1.480929 4 H s + 7 -1.182947 1 C px 9 0.693700 1 C pz + 3 -0.272387 1 C px 8 -0.162592 1 C py + 5 0.159954 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.788231D-01 + MO Center= 2.6D-01, 9.7D-01, 6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.194210 3 H s 9 -1.322881 1 C pz + 7 -0.734319 1 C px 6 -0.720420 1 C s + 24 -0.679715 5 H s 22 -0.663997 4 H s + 8 -0.356964 1 C py 5 -0.230563 1 C pz + 17 -0.158666 2 F py 15 0.152755 2 F s + + Vector 23 Occ=0.000000D+00 E= 7.353997D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.749431 6 Cl s 34 -1.602259 6 Cl s + 26 -0.420140 6 Cl s 6 -0.357103 1 C s + 4 -0.242927 1 C py 36 0.178996 6 Cl py + 32 -0.177510 6 Cl py 8 0.175142 1 C py + 20 0.155929 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.568882D-01 + MO Center= 1.3D-01, -1.1D+00, 3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.044852 6 Cl pz 37 -0.957147 6 Cl pz + 9 -0.798835 1 C pz 20 0.315295 3 H s + 19 0.305784 3 H s 29 -0.304363 6 Cl pz + 5 0.282890 1 C pz 7 -0.270048 1 C px + 31 0.243729 6 Cl px 35 -0.223752 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.613682D-01 + MO Center= 2.5D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.076154 6 Cl px 35 -0.990252 6 Cl px + 7 -0.608709 1 C px 27 -0.313096 6 Cl px + 33 -0.307375 6 Cl pz 37 0.282683 6 Cl pz + 23 -0.272431 5 H s 3 0.223833 1 C px + 21 0.203142 4 H s 32 0.188631 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.902812D-01 + MO Center= 2.1D-01, -1.2D+00, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.063343 6 Cl py 36 -0.953434 6 Cl py + 4 -0.394662 1 C py 6 -0.318714 1 C s + 28 -0.310369 6 Cl py 8 0.286511 1 C py + 31 -0.257740 6 Cl px 35 0.235324 6 Cl px + 33 -0.179818 6 Cl pz 37 0.165959 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.363069D-01 + MO Center= -1.3D-01, 4.1D-01, -1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.155416 1 C pz 7 0.733390 1 C px + 5 -0.575300 1 C pz 33 0.498668 6 Cl pz + 37 -0.499160 6 Cl pz 19 -0.435319 3 H s + 3 -0.385008 1 C px 31 0.284710 6 Cl px + 35 -0.285289 6 Cl px 23 0.282468 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.512633D-01 + MO Center= -6.6D-02, 7.0D-01, 4.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.065867 1 C px 9 -0.704187 1 C pz + 3 -0.595771 1 C px 21 -0.465056 4 H s + 23 0.435150 5 H s 35 -0.429800 6 Cl px + 31 0.420307 6 Cl px 5 0.389917 1 C pz + 37 0.289141 6 Cl pz 33 -0.283918 6 Cl pz + + + center of mass + -------------- + x = 0.13252462 y = 0.14529753 z = 0.26052425 + + moments of inertia (a.u.) + ------------------ + 937.821638315916 106.838885889754 0.006057281277 + 106.838885889754 29.474883034359 -18.584983685237 + 0.006057281277 -18.584983685237 946.564768664231 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.30 1.99 0.40 1.50 1.07 1.34 + 2 F 9 9.48 1.98 0.44 2.43 1.55 3.07 + 3 H 1 0.73 0.52 0.21 + 4 H 1 0.76 0.48 0.28 + 5 H 1 0.76 0.48 0.28 + 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.538629 0.000000 4.058993 + 1 0 1 0 1.696293 0.000000 6.390222 + 1 0 0 1 -0.613431 0.000000 8.269297 + + 2 2 0 0 -20.275565 0.000000 12.722750 + 2 1 1 0 2.627127 0.000000 -51.086986 + 2 1 0 1 -0.033065 0.000000 1.210013 + 2 0 2 0 -41.881395 0.000000 450.037584 + 2 0 1 1 -0.413837 0.000000 9.376964 + 2 0 0 2 -20.074626 0.000000 10.092561 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.320669 2.037720 -0.165611 0.017452 -0.062946 0.015038 + 2 F -0.326031 5.076317 0.587337 0.017851 0.047579 0.043166 + 3 H 0.646093 1.930442 1.448686 -0.035924 0.042533 -0.051486 + 4 H 0.711572 1.566824 -1.861061 0.000193 -0.018928 -0.003120 + 5 H -2.160479 1.161770 -0.180587 0.001504 -0.018382 -0.004105 + 6 Cl 0.571771 -3.304823 0.268817 -0.001077 0.010143 0.000506 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.71342948193217 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.34715350 1.84182505 -0.25670658 2.000 + 2 -0.17222666 5.18257702 0.87987456 1.720 + 3 0.56087587 2.02667781 1.33247587 1.300 + 4 0.67942050 1.47057291 -1.96257814 1.300 + 5 -2.21576553 1.06755985 -0.27814351 1.300 + 6 0.61710632 -3.12096127 0.38265964 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 10, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 107.374 angstrom**2 + molecular volume = 66.224 angstrom**3 + G(cav/disp) = 1.397 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 94.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 94.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6643741240 1.20D-06 3.75D-07 94.6 + 2 -595.6643741242 4.09D-08 2.04D-08 94.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6643741242 + (electrostatic) solvation energy = 595.6643741242 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.664374124163 + One-electron energy = -1000.301191344233 + Two-electron energy = 317.945790839989 + Nuclear repulsion energy = 80.117636198436 + COSMO energy = 6.573390181644 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9849 + 2 -25.9990 + 3 -11.2424 + 4 -10.3739 + 5 -7.8368 + 6 -7.8365 + 7 -7.8365 + 8 -1.3898 + 9 -0.9743 + 10 -0.9341 + 11 -0.6527 + 12 -0.6083 + 13 -0.4847 + 14 -0.4846 + 15 -0.4578 + 16 -0.3732 + 17 -0.3729 + 18 -0.3625 + 19 0.1637 + 20 0.3066 + 21 0.3530 + 22 0.3861 + 23 0.7373 + 24 0.8448 + 25 0.8520 + 26 0.9125 + 27 0.9349 + 28 0.9422 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.389832D+00 + MO Center= -9.1D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.803084 2 F s 10 -0.250684 2 F s + 11 0.237516 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.742705D-01 + MO Center= 7.8D-02, -3.1D-01, 5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.410936 1 C s 30 0.387715 6 Cl s + 34 0.373699 6 Cl s 26 -0.320551 6 Cl s + 2 0.161791 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.341111D-01 + MO Center= 9.7D-02, -3.8D-01, 6.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.426111 1 C s 34 -0.423989 6 Cl s + 30 -0.397508 6 Cl s 26 0.337556 6 Cl s + 2 0.165531 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.527043D-01 + MO Center= -1.3D-01, 1.1D+00, 1.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.336040 1 C pz 19 0.243232 3 H s + 9 0.234981 1 C pz 3 0.188859 1 C px + 17 -0.154704 2 F py + + Vector 12 Occ=2.000000D+00 E=-6.082535D-01 + MO Center= -2.6D-01, 9.4D-01, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.336215 1 C px 7 0.264116 1 C px + 21 0.223227 4 H s 23 -0.219904 5 H s + 5 -0.200592 1 C pz 22 0.159759 4 H s + 9 -0.157815 1 C pz 24 -0.157358 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.846987D-01 + MO Center= -1.2D-01, 2.6D+00, 4.2D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596076 2 F px 12 0.505208 2 F px + + Vector 14 Occ=2.000000D+00 E=-4.846130D-01 + MO Center= -8.2D-02, 2.6D+00, 4.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.588899 2 F pz 14 0.499304 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.578240D-01 + MO Center= -5.2D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495464 2 F py 13 0.412271 2 F py + 8 -0.198924 1 C py 32 0.162914 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.731686D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.578715 6 Cl pz 33 0.553622 6 Cl pz + 29 -0.264379 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.728954D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.574729 6 Cl px 31 0.550170 6 Cl px + 27 -0.262678 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.624992D-01 + MO Center= 2.8D-01, -1.1D+00, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.555362 6 Cl py 32 0.520685 6 Cl py + 28 -0.249058 6 Cl py 17 -0.209897 2 F py + 13 -0.167054 2 F py + + Vector 19 Occ=0.000000D+00 E= 1.636715D-01 + MO Center= -1.9D-01, 1.3D+00, -6.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.650306 1 C py 4 0.415682 1 C py + 17 0.344251 2 F py 15 -0.243402 2 F s + 13 0.226423 2 F py 6 0.181547 1 C s + 7 -0.177574 1 C px 18 0.171546 2 F pz + 36 0.161444 6 Cl py 9 -0.158810 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.065778D-01 + MO Center= -3.3D-01, 6.8D-01, -4.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.192824 1 C s 22 -1.301839 4 H s + 24 -1.285226 5 H s 20 -0.630583 3 H s + 8 -0.423676 1 C py 9 -0.312819 1 C pz + 1 -0.153702 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.530298D-01 + MO Center= -4.0D-01, 6.8D-01, -5.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.509159 4 H s 24 -1.513829 5 H s + 7 -1.196166 1 C px 9 0.713530 1 C pz + 3 -0.267380 1 C px 8 -0.163500 1 C py + 5 0.158819 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.861418D-01 + MO Center= 2.8D-01, 1.0D+00, 6.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.416376 3 H s 9 -1.370951 1 C pz + 6 -0.908864 1 C s 7 -0.775998 1 C px + 24 -0.637405 5 H s 22 -0.592260 4 H s + 8 -0.353747 1 C py 5 -0.210050 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.373165D-01 + MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.753812 6 Cl s 34 -1.607399 6 Cl s + 26 -0.420448 6 Cl s 6 -0.331430 1 C s + 32 -0.241428 6 Cl py 36 0.235463 6 Cl py + 4 -0.188739 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.447612D-01 + MO Center= 9.7D-02, -8.4D-01, 1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.948424 6 Cl pz 9 0.900282 1 C pz + 37 0.855293 6 Cl pz 7 0.360840 1 C px + 20 -0.357346 3 H s 19 -0.345973 3 H s + 5 -0.336494 1 C pz 31 -0.302154 6 Cl px + 29 0.277194 6 Cl pz 35 0.273214 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.520297D-01 + MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.001613 6 Cl px 35 -0.910991 6 Cl px + 7 -0.680345 1 C px 33 -0.384203 6 Cl pz + 37 0.349712 6 Cl pz 23 -0.295499 5 H s + 27 -0.292099 6 Cl px 3 0.277732 1 C px + 21 0.248842 4 H s 9 0.197105 1 C pz + + Vector 26 Occ=0.000000D+00 E= 9.124677D-01 + MO Center= 2.3D-01, -1.1D+00, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.025221 6 Cl py 36 -0.951385 6 Cl py + 33 -0.353802 6 Cl pz 31 -0.347754 6 Cl px + 37 0.341362 6 Cl pz 35 0.331457 6 Cl px + 6 -0.296081 1 C s 28 -0.296657 6 Cl py + 9 -0.270863 1 C pz 19 0.258249 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.348991D-01 + MO Center= -7.5D-02, 7.0D-02, -1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.059507 1 C pz 7 0.757694 1 C px + 5 -0.511839 1 C pz 37 -0.498186 6 Cl pz + 36 -0.491310 6 Cl py 33 0.487528 6 Cl pz + 32 0.477999 6 Cl py 3 -0.389501 1 C px + 19 -0.344844 3 H s 23 0.326558 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.421548D-01 + MO Center= -4.7D-02, 4.3D-01, 4.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.001602 1 C px 9 -0.746851 1 C pz + 3 -0.553881 1 C px 35 -0.510902 6 Cl px + 31 0.491284 6 Cl px 21 -0.450780 4 H s + 5 0.405148 1 C pz 23 0.390653 5 H s + 37 0.376723 6 Cl pz 33 -0.364702 6 Cl pz + + + center of mass + -------------- + x = 0.19072887 y = 0.23230189 z = 0.37833411 + + moments of inertia (a.u.) + ------------------ + 911.836533876590 95.267239835075 -1.500182257988 + 95.267239835075 35.040635499555 -32.647467244672 + -1.500182257988 -32.647467244672 913.890207147211 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.33 1.99 0.42 1.47 1.09 1.37 + 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 + 3 H 1 0.70 0.53 0.17 + 4 H 1 0.74 0.48 0.26 + 5 H 1 0.74 0.48 0.26 + 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.670017 0.000000 5.882377 + 1 0 1 0 0.934920 0.000000 9.202612 + 1 0 0 1 -1.012409 0.000000 11.975600 + + 2 2 0 0 -20.053673 0.000000 13.149806 + 2 1 1 0 2.360396 0.000000 -44.840591 + 2 1 0 1 -0.117913 0.000000 3.215506 + 2 0 2 0 -43.565527 0.000000 435.082337 + 2 0 1 1 -1.353016 0.000000 17.418237 + 2 0 0 2 -20.195592 0.000000 15.556854 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.347154 1.841825 -0.256707 0.027005 -0.037561 0.038099 + 2 F -0.172227 5.182577 0.879875 0.018829 0.036212 0.041867 + 3 H 0.560876 2.026678 1.332476 -0.048136 0.029510 -0.075874 + 4 H 0.679421 1.470573 -1.962578 -0.001825 -0.019914 0.000082 + 5 H -2.215766 1.067560 -0.278144 0.005651 -0.018729 -0.004332 + 6 Cl 0.617106 -3.120961 0.382660 -0.001523 0.010481 0.000159 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.66437412416292 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36422075 1.62700670 -0.33667475 2.000 + 2 -0.02258570 5.29133441 1.16636177 1.720 + 3 0.46917672 2.14022744 1.20880865 1.300 + 4 0.64864159 1.37803498 -2.05593036 1.300 + 5 -2.26488613 0.97734219 -0.36939056 1.300 + 6 0.65613159 -2.94569327 0.48440791 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.843 angstrom**2 + molecular volume = 67.261 angstrom**3 + G(cav/disp) = 1.404 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 94.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 94.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6316654178 1.57D-06 4.24D-07 94.9 + 2 -595.6316654160 7.18D-08 3.15D-08 95.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6316654160 + (electrostatic) solvation energy = 595.6316654160 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.631665415979 + One-electron energy = -1000.350867452396 + Two-electron energy = 318.108863339947 + Nuclear repulsion energy = 80.085354250028 + COSMO energy = 6.524984446443 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0023 + 2 -25.9161 + 3 -11.2522 + 4 -10.3914 + 5 -7.8545 + 6 -7.8537 + 7 -7.8537 + 8 -1.3235 + 9 -0.9951 + 10 -0.9390 + 11 -0.6606 + 12 -0.6214 + 13 -0.4276 + 14 -0.4272 + 15 -0.4202 + 16 -0.3855 + 17 -0.3851 + 18 -0.3576 + 19 0.1204 + 20 0.3020 + 21 0.3480 + 22 0.4084 + 23 0.7364 + 24 0.8286 + 25 0.8381 + 26 0.9223 + 27 0.9340 + 28 0.9355 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.323484D+00 + MO Center= -1.2D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.813803 2 F s 10 -0.251532 2 F s + 11 0.233770 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.951337D-01 + MO Center= 9.5D-02, -4.1D-01, 5.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.408020 6 Cl s 6 0.400920 1 C s + 34 0.379463 6 Cl s 26 -0.334216 6 Cl s + 2 0.157771 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.390099D-01 + MO Center= 7.2D-02, -2.7D-01, 4.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.449585 1 C s 34 -0.413269 6 Cl s + 30 -0.382892 6 Cl s 26 0.325223 6 Cl s + 2 0.179362 1 C s 1 -0.158807 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.606165D-01 + MO Center= -1.3D-01, 9.9D-01, -2.3D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.349893 1 C pz 19 0.255171 3 H s + 9 0.249441 1 C pz 3 0.193793 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.213639D-01 + MO Center= -2.8D-01, 7.6D-01, -3.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.350306 1 C px 7 0.257424 1 C px + 21 0.233421 4 H s 23 -0.229189 5 H s + 5 -0.209598 1 C pz 22 0.163539 4 H s + 24 -0.161317 5 H s 9 -0.154836 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.276106D-01 + MO Center= 6.3D-02, 1.4D+00, 4.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.352485 2 F px 12 0.290494 2 F px + 18 0.285765 2 F pz 32 0.273431 6 Cl py + 36 0.247365 6 Cl py 14 0.235917 2 F pz + 8 -0.203888 1 C py 17 0.168794 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.271747D-01 + MO Center= -9.4D-03, 2.6D+00, 5.9D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.457161 2 F px 18 -0.414108 2 F pz + 12 0.375795 2 F px 14 -0.340897 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.201817D-01 + MO Center= 3.1D-02, 2.0D+00, 5.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.402930 2 F py 13 0.334405 2 F py + 18 -0.299676 2 F pz 14 -0.247763 2 F pz + 16 -0.234924 2 F px 32 0.207428 6 Cl py + 36 0.208400 6 Cl py 12 -0.194402 2 F px + 20 -0.165766 3 H s 6 0.157482 1 C s + + Vector 16 Occ=2.000000D+00 E=-3.854881D-01 + MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.539749 6 Cl pz 33 0.528019 6 Cl pz + 29 -0.250922 6 Cl pz 35 0.181272 6 Cl px + 31 0.176887 6 Cl px + + Vector 17 Occ=2.000000D+00 E=-3.851253D-01 + MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.536733 6 Cl px 31 0.525868 6 Cl px + 27 -0.249782 6 Cl px 37 -0.186862 6 Cl pz + 33 -0.183131 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-3.576007D-01 + MO Center= 1.8D-01, 4.4D-01, 4.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446359 6 Cl py 32 0.403796 6 Cl py + 17 -0.392349 2 F py 13 -0.314577 2 F py + 28 -0.193497 6 Cl py 18 -0.173007 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.204062D-01 + MO Center= -1.6D-01, 9.4D-01, -9.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.673962 1 C py 4 0.428513 1 C py + 36 0.258557 6 Cl py 17 0.231620 2 F py + 32 0.175831 6 Cl py 7 -0.166931 1 C px + 13 0.157859 2 F py 18 0.154229 2 F pz + + Vector 20 Occ=0.000000D+00 E= 3.020119D-01 + MO Center= -4.0D-01, 6.1D-01, -6.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.136708 1 C s 22 -1.344974 4 H s + 24 -1.338676 5 H s 9 -0.442516 1 C pz + 20 -0.411263 3 H s 8 -0.315249 1 C py + 7 -0.208136 1 C px 1 -0.151902 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.479511D-01 + MO Center= -4.3D-01, 6.2D-01, -6.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.538611 4 H s 24 -1.538744 5 H s + 7 -1.223413 1 C px 9 0.721290 1 C pz + 3 -0.264255 1 C px 8 -0.164945 1 C py + 5 0.155550 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.084209D-01 + MO Center= 2.9D-01, 1.1D+00, 7.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.567581 3 H s 9 -1.368295 1 C pz + 6 -1.118858 1 C s 7 -0.749063 1 C px + 24 -0.549158 5 H s 22 -0.512151 4 H s + 8 -0.478369 1 C py 5 -0.193052 1 C pz + 15 -0.171955 2 F s + + Vector 23 Occ=0.000000D+00 E= 7.363678D-01 + MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.746200 6 Cl s 34 -1.611830 6 Cl s + 26 -0.415485 6 Cl s 32 -0.305850 6 Cl py + 6 -0.292728 1 C s 36 0.282066 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.285685D-01 + MO Center= 1.2D-01, -7.9D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.902735 6 Cl pz 9 0.859039 1 C pz + 37 0.799143 6 Cl pz 7 0.363532 1 C px + 19 -0.354368 3 H s 5 -0.339917 1 C pz + 31 -0.339508 6 Cl px 20 -0.325678 3 H s + 32 -0.312296 6 Cl py 35 0.300340 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.380783D-01 + MO Center= 2.5D-01, -8.8D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.959282 6 Cl px 35 -0.861494 6 Cl px + 7 -0.686931 1 C px 33 -0.423283 6 Cl pz + 37 0.381222 6 Cl pz 3 0.298131 1 C px + 23 -0.296225 5 H s 27 -0.280179 6 Cl px + 9 0.267402 1 C pz 21 0.268596 4 H s + + Vector 26 Occ=0.000000D+00 E= 9.223352D-01 + MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.061197 6 Cl py 32 1.044772 6 Cl py + 34 -0.414960 6 Cl s 30 0.392631 6 Cl s + 35 0.374934 6 Cl px 31 -0.368001 6 Cl px + 37 0.358829 6 Cl pz 33 -0.352644 6 Cl pz + 8 -0.316778 1 C py 28 -0.297416 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.340482D-01 + MO Center= 3.1D-02, 1.3D-01, -1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.179331 1 C px 3 -0.614747 1 C px + 9 0.601907 1 C pz 35 -0.565835 6 Cl px + 31 0.532121 6 Cl px 23 0.462181 5 H s + 36 -0.419389 6 Cl py 32 0.373836 6 Cl py + 19 -0.278878 3 H s 5 -0.273698 1 C pz + + Vector 28 Occ=0.000000D+00 E= 9.355455D-01 + MO Center= -1.3D-01, 1.8D-01, 3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.202460 1 C pz 37 -0.632974 6 Cl pz + 5 -0.609779 1 C pz 33 0.595593 6 Cl pz + 7 -0.517101 1 C px 21 0.482963 4 H s + 35 0.325341 6 Cl px 31 -0.296686 6 Cl px + 3 0.280081 1 C px 19 -0.206704 3 H s + + + center of mass + -------------- + x = 0.24624154 y = 0.31271225 z = 0.49038572 + + moments of inertia (a.u.) + ------------------ + 892.552532306178 82.598540998290 -3.825246219251 + 82.598540998290 42.978872374702 -49.588312603681 + -3.825246219251 -49.588312603681 886.150552583846 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.35 1.99 0.44 1.45 1.11 1.36 + 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 + 3 H 1 0.67 0.51 0.16 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.794324 0.000000 7.618573 + 1 0 1 0 -0.216846 0.000000 11.802869 + 1 0 0 1 -1.492286 0.000000 15.495630 + + 2 2 0 0 -19.784484 0.000000 13.889751 + 2 1 1 0 1.720436 0.000000 -37.803648 + 2 1 0 1 -0.253713 0.000000 5.972067 + 2 0 2 0 -46.253483 0.000000 422.812486 + 2 0 1 1 -3.184947 0.000000 27.393229 + 2 0 0 2 -20.570360 0.000000 22.737282 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.364221 1.627007 -0.336675 0.027854 0.021380 0.054742 + 2 F -0.022586 5.291334 1.166362 0.011819 0.014208 0.023561 + 3 H 0.469177 2.140227 1.208809 -0.046025 -0.007397 -0.081631 + 4 H 0.648642 1.378035 -2.055930 -0.002600 -0.016880 0.004730 + 5 H -2.264886 0.977342 -0.369391 0.009397 -0.015418 -0.002217 + 6 Cl 0.656132 -2.945693 0.484408 -0.000444 0.004107 0.000816 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.63166541597855 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.37847934 1.42560504 -0.40661127 2.000 + 2 0.13138765 5.38535156 1.45587803 1.720 + 3 0.36916626 2.25193360 1.06988431 1.300 + 4 0.61441124 1.28090789 -2.14566682 1.300 + 5 -2.30870179 0.88379998 -0.46288950 1.300 + 6 0.69447340 -2.75934465 0.58698829 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.971 angstrom**2 + molecular volume = 66.906 angstrom**3 + G(cav/disp) = 1.400 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 95.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 95.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6262376697 1.78D-06 6.78D-07 95.3 + 2 -595.6262376691 3.52D-08 1.38D-08 95.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6262376691 + (electrostatic) solvation energy = 595.6262376691 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.626237669123 + One-electron energy = -1001.202077031440 + Two-electron energy = 318.576441924798 + Nuclear repulsion energy = 80.512346515717 + COSMO energy = 6.487050921802 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0282 + 2 -25.8504 + 3 -11.2471 + 4 -10.4176 + 5 -7.8809 + 6 -7.8794 + 7 -7.8794 + 8 -1.2736 + 9 -1.0193 + 10 -0.9392 + 11 -0.6542 + 12 -0.6238 + 13 -0.4264 + 14 -0.4040 + 15 -0.4029 + 16 -0.3790 + 17 -0.3742 + 18 -0.3453 + 19 0.1093 + 20 0.3008 + 21 0.3458 + 22 0.4460 + 23 0.7329 + 24 0.8150 + 25 0.8254 + 26 0.9095 + 27 0.9340 + 28 0.9386 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.273582D+00 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.820296 2 F s 10 -0.251927 2 F s + 11 0.230336 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.019257D+00 + MO Center= 1.6D-01, -6.5D-01, 1.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.455133 6 Cl s 34 0.409468 6 Cl s + 26 -0.369643 6 Cl s 6 0.362235 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.391831D-01 + MO Center= 1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508302 1 C s 34 -0.371348 6 Cl s + 30 -0.338160 6 Cl s 26 0.286431 6 Cl s + 2 0.194566 1 C s 1 -0.175148 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.541577D-01 + MO Center= -1.4D-01, 9.0D-01, -5.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.343468 1 C pz 9 0.257850 1 C pz + 19 0.255181 3 H s 3 0.187123 1 C px + 4 0.157321 1 C py + + Vector 12 Occ=2.000000D+00 E=-6.237658D-01 + MO Center= -2.9D-01, 6.6D-01, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.348861 1 C px 7 0.256190 1 C px + 21 0.234223 4 H s 23 -0.228183 5 H s + 5 -0.210511 1 C pz 22 0.163333 4 H s + 24 -0.161007 5 H s 9 -0.156164 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.264385D-01 + MO Center= 2.4D-01, -5.7D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.463219 6 Cl py 36 0.437666 6 Cl py + 28 -0.220472 6 Cl py 8 -0.176370 1 C py + 17 0.166995 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.040131D-01 + MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.504586 6 Cl pz 37 0.497348 6 Cl pz + 31 0.241313 6 Cl px 29 -0.237988 6 Cl pz + 35 0.237866 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.028539D-01 + MO Center= 3.6D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.507230 6 Cl px 35 0.499652 6 Cl px + 33 -0.254894 6 Cl pz 37 -0.251206 6 Cl pz + 27 -0.239051 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.789965D-01 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.554010 2 F px 12 0.444479 2 F px + 18 -0.307688 2 F pz 14 -0.247063 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.742371D-01 + MO Center= 7.5D-02, 2.7D+00, 7.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.482650 2 F pz 14 0.385817 2 F pz + 16 0.301308 2 F px 20 0.251252 3 H s + 17 -0.244805 2 F py 12 0.242245 2 F px + 13 -0.206025 2 F py 6 -0.198415 1 C s + + Vector 18 Occ=2.000000D+00 E=-3.453026D-01 + MO Center= 1.1D-01, 2.0D+00, 6.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.515750 2 F py 13 0.414839 2 F py + 36 -0.264832 6 Cl py 18 0.233072 2 F pz + 32 -0.228059 6 Cl py 6 0.197583 1 C s + 14 0.184080 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.093097D-01 + MO Center= -1.2D-01, 5.3D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.724406 1 C py 4 0.409275 1 C py + 36 0.379982 6 Cl py 32 0.225844 6 Cl py + 7 -0.184392 1 C px 9 -0.153057 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.008273D-01 + MO Center= -4.4D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.092968 1 C s 24 -1.371927 5 H s + 22 -1.362519 4 H s 9 -0.538872 1 C pz + 7 -0.283563 1 C px 20 -0.277022 3 H s + 8 -0.222758 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.457552D-01 + MO Center= -4.4D-01, 5.7D-01, -6.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.552458 4 H s 24 -1.543457 5 H s + 7 -1.242698 1 C px 9 0.725271 1 C pz + 3 -0.259121 1 C px 8 -0.165736 1 C py + 5 0.151352 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.459715D-01 + MO Center= 2.5D-01, 1.2D+00, 6.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.641509 3 H s 9 -1.325134 1 C pz + 6 -1.257565 1 C s 7 -0.687049 1 C px + 8 -0.683082 1 C py 24 -0.474713 5 H s + 22 -0.447607 4 H s 15 -0.291402 2 F s + 17 0.258664 2 F py 5 -0.183555 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.329455D-01 + MO Center= 4.5D-01, -1.7D+00, 3.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.730236 6 Cl s 34 -1.621762 6 Cl s + 26 -0.406124 6 Cl s 32 -0.367651 6 Cl py + 36 0.313960 6 Cl py 6 -0.258794 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.149823D-01 + MO Center= 1.8D-01, -8.4D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.897858 6 Cl pz 37 -0.785233 6 Cl pz + 9 -0.704632 1 C pz 32 0.395425 6 Cl py + 36 -0.366493 6 Cl py 31 0.351600 6 Cl px + 19 0.341358 3 H s 8 -0.336103 1 C py + 5 0.304946 1 C pz 35 -0.304227 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.253934D-01 + MO Center= 2.7D-01, -9.2D-01, 2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.969573 6 Cl px 35 -0.868077 6 Cl px + 7 -0.595798 1 C px 33 -0.452233 6 Cl pz + 37 0.407358 6 Cl pz 27 -0.282699 6 Cl px + 3 0.275389 1 C px 23 -0.272525 5 H s + 9 0.260417 1 C pz 21 0.255217 4 H s + + Vector 26 Occ=0.000000D+00 E= 9.094970D-01 + MO Center= 1.6D-01, -7.7D-01, 9.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.156505 6 Cl py 32 -0.989390 6 Cl py + 34 0.721795 6 Cl s 8 0.613842 1 C py + 30 -0.595847 6 Cl s 35 -0.376140 6 Cl px + 37 -0.377397 6 Cl pz 33 0.338076 6 Cl pz + 31 0.332933 6 Cl px 28 0.276518 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.340075D-01 + MO Center= 1.3D-02, 2.9D-01, 1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.217699 1 C px 3 -0.629401 1 C px + 35 -0.629495 6 Cl px 9 -0.544243 1 C pz + 31 0.545387 6 Cl px 23 0.446875 5 H s + 21 -0.392812 4 H s 37 0.298162 6 Cl pz + 5 0.287233 1 C pz 33 -0.259648 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.386341D-01 + MO Center= -1.1D-01, 4.5D-02, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.291268 1 C pz 37 -0.658808 6 Cl pz + 5 -0.639291 1 C pz 33 0.581554 6 Cl pz + 7 0.563522 1 C px 19 -0.405444 3 H s + 8 0.356871 1 C py 3 -0.292697 1 C px + 20 -0.280324 3 H s 36 -0.277893 6 Cl py + + + center of mass + -------------- + x = 0.30299502 y = 0.39687097 z = 0.60523515 + + moments of inertia (a.u.) + ------------------ + 873.356247965435 68.764101498257 -7.230510357990 + 68.764101498257 53.506860901062 -68.034545315318 + -7.230510357990 -68.034545315318 856.785430505105 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.44 1.46 1.15 1.37 + 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 + 3 H 1 0.66 0.49 0.16 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.72 2.00 1.96 5.91 1.07 2.94 0.96 2.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.883202 0.000000 9.392536 + 1 0 1 0 -1.497582 0.000000 14.529577 + 1 0 0 1 -1.934600 0.000000 19.103364 + + 2 2 0 0 -19.609022 0.000000 15.057719 + 2 1 1 0 0.706169 0.000000 -29.868298 + 2 1 0 1 -0.472651 0.000000 9.720252 + 2 0 2 0 -48.133104 0.000000 410.142943 + 2 0 1 1 -5.445825 0.000000 38.802587 + 2 0 0 2 -21.280901 0.000000 31.888469 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.378479 1.425605 -0.406611 0.021523 0.069837 0.054834 + 2 F 0.131388 5.385352 1.455878 0.003454 0.002922 0.006317 + 3 H 0.369166 2.251934 1.069884 -0.034444 -0.042081 -0.070312 + 4 H 0.614411 1.280908 -2.145667 -0.001799 -0.011855 0.006512 + 5 H -2.308702 0.883800 -0.462890 0.009599 -0.010965 0.000378 + 6 Cl 0.694473 -2.759345 0.586988 0.001667 -0.007857 0.002271 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.62623766912327 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.41265382 1.27251831 -0.49709710 2.000 + 2 0.29301251 5.46901947 1.75436999 1.720 + 3 0.26412049 2.34083347 0.91845584 1.300 + 4 0.58126599 1.17410110 -2.23795059 1.300 + 5 -2.35328384 0.78290749 -0.56285853 1.300 + 6 0.74979660 -2.57112659 0.72266250 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.635 angstrom**2 + molecular volume = 64.795 angstrom**3 + G(cav/disp) = 1.383 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 95.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 95.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6348440052 2.19D-06 7.16D-07 95.6 + 2 -595.6348440000 1.53D-07 8.97D-08 95.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6348440000 + (electrostatic) solvation energy = 595.6348440000 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.634844000023 + One-electron energy = -1001.754914104547 + Two-electron energy = 318.828435531955 + Nuclear repulsion energy = 80.827567048279 + COSMO energy = 6.464067524289 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0484 + 2 -25.8221 + 3 -11.2362 + 4 -10.4384 + 5 -7.9018 + 6 -7.8998 + 7 -7.8997 + 8 -1.2499 + 9 -1.0394 + 10 -0.9333 + 11 -0.6376 + 12 -0.6193 + 13 -0.4398 + 14 -0.4177 + 15 -0.4168 + 16 -0.3574 + 17 -0.3551 + 18 -0.3362 + 19 0.1157 + 20 0.3044 + 21 0.3473 + 22 0.4774 + 23 0.7298 + 24 0.8097 + 25 0.8182 + 26 0.8896 + 27 0.9373 + 28 0.9428 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.249925D+00 + MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.823406 2 F s 10 -0.252405 2 F s + 11 0.229463 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.039389D+00 + MO Center= 2.1D-01, -7.4D-01, 1.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.483500 6 Cl s 34 0.423837 6 Cl s + 26 -0.390334 6 Cl s 6 0.335226 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.333229D-01 + MO Center= -5.6D-02, 1.2D-01, -8.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.550238 1 C s 34 -0.343038 6 Cl s + 30 -0.307723 6 Cl s 26 0.259208 6 Cl s + 2 0.196751 1 C s 1 -0.183539 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.376100D-01 + MO Center= -1.6D-01, 8.3D-01, -8.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.322575 1 C pz 9 0.257010 1 C pz + 19 0.251784 3 H s 4 0.190392 1 C py + 3 0.181787 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.193434D-01 + MO Center= -2.9D-01, 5.7D-01, -4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.340532 1 C px 7 0.251430 1 C px + 21 0.235437 4 H s 23 -0.221864 5 H s + 5 -0.215315 1 C pz 9 -0.167562 1 C pz + 22 0.161113 4 H s 24 -0.161346 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.397853D-01 + MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.476482 6 Cl py 36 0.435694 6 Cl py + 28 -0.226343 6 Cl py 8 -0.175838 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.176855D-01 + MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.497217 6 Cl pz 37 0.476152 6 Cl pz + 31 0.245422 6 Cl px 35 0.235170 6 Cl px + 29 -0.233049 6 Cl pz 32 0.161234 6 Cl py + 36 0.152732 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.167962D-01 + MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.509658 6 Cl px 35 0.487803 6 Cl px + 33 -0.269136 6 Cl pz 37 -0.258627 6 Cl pz + 27 -0.238703 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.574144D-01 + MO Center= 1.5D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.569824 2 F px 12 0.452740 2 F px + 18 -0.289854 2 F pz 14 -0.230616 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.551322D-01 + MO Center= 1.6D-01, 2.8D+00, 9.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.526559 2 F pz 14 0.415680 2 F pz + 16 0.293172 2 F px 12 0.232412 2 F px + 17 -0.205268 2 F py 13 -0.171063 2 F py + 20 0.168447 3 H s + + Vector 18 Occ=2.000000D+00 E=-3.362245D-01 + MO Center= 1.5D-01, 2.5D+00, 8.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.550198 2 F py 13 0.447097 2 F py + 6 0.284134 1 C s 20 -0.261731 3 H s + 18 0.210705 2 F pz 9 0.179683 1 C pz + 14 0.169672 2 F pz 36 -0.153125 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 1.156948D-01 + MO Center= -8.7D-02, 2.7D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.755079 1 C py 36 0.472955 6 Cl py + 4 0.373430 1 C py 6 -0.265828 1 C s + 32 0.251740 6 Cl py 34 0.222581 6 Cl s + 7 -0.213425 1 C px 9 -0.209999 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.044267D-01 + MO Center= -4.9D-01, 5.0D-01, -7.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.072475 1 C s 24 -1.398592 5 H s + 22 -1.354435 4 H s 9 -0.580244 1 C pz + 7 -0.324616 1 C px 20 -0.221916 3 H s + 8 -0.176935 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.472873D-01 + MO Center= -4.4D-01, 5.2D-01, -7.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.576356 4 H s 24 -1.541214 5 H s + 7 -1.263723 1 C px 9 0.736628 1 C pz + 3 -0.252993 1 C px 8 -0.162314 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.773772D-01 + MO Center= 1.8D-01, 1.2D+00, 5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.557281 3 H s 6 -1.235351 1 C s + 9 -1.227760 1 C pz 8 -0.830701 1 C py + 7 -0.603912 1 C px 24 -0.422123 5 H s + 22 -0.396322 4 H s 15 -0.329855 2 F s + 17 0.312821 2 F py 5 -0.183065 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.297534D-01 + MO Center= 5.0D-01, -1.7D+00, 4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.714365 6 Cl s 34 -1.634372 6 Cl s + 32 -0.405688 6 Cl py 26 -0.397209 6 Cl s + 36 0.323035 6 Cl py 6 -0.241548 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.096732D-01 + MO Center= 2.3D-01, -8.8D-01, 2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.927405 6 Cl pz 37 -0.811874 6 Cl pz + 9 -0.558458 1 C pz 32 0.464287 6 Cl py + 36 -0.440961 6 Cl py 8 -0.343156 1 C py + 19 0.313308 3 H s 31 0.296019 6 Cl px + 29 -0.270695 6 Cl pz 5 0.268684 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.182007D-01 + MO Center= 3.1D-01, -9.7D-01, 2.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.011742 6 Cl px 35 -0.909961 6 Cl px + 7 -0.490726 1 C px 33 -0.425871 6 Cl pz + 37 0.389451 6 Cl pz 27 -0.294057 6 Cl px + 23 -0.248590 5 H s 3 0.236339 1 C px + 21 0.220242 4 H s 32 0.211995 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.895710D-01 + MO Center= 1.2D-01, -5.8D-01, 9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.154824 6 Cl py 34 0.912505 6 Cl s + 32 -0.883637 6 Cl py 8 0.796894 1 C py + 30 -0.687561 6 Cl s 37 -0.495080 6 Cl pz + 35 -0.435754 6 Cl px 33 0.403524 6 Cl pz + 31 0.353381 6 Cl px 4 -0.349403 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.372599D-01 + MO Center= -1.0D-01, 3.1D-01, 2.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.040144 1 C px 9 -0.950821 1 C pz + 3 -0.524261 1 C px 35 -0.506951 6 Cl px + 5 0.489789 1 C pz 21 -0.480119 4 H s + 37 0.460886 6 Cl pz 31 0.400348 6 Cl px + 23 0.373522 5 H s 33 -0.375065 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.428444D-01 + MO Center= -5.1D-02, 1.2D-01, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.041120 1 C pz 7 0.915014 1 C px + 8 0.550066 1 C py 5 -0.527344 1 C pz + 37 -0.495727 6 Cl pz 3 -0.471207 1 C px + 19 -0.407611 3 H s 33 0.404313 6 Cl pz + 35 -0.405199 6 Cl px 23 0.354500 5 H s + + + center of mass + -------------- + x = 0.36692977 y = 0.48694911 z = 0.73544164 + + moments of inertia (a.u.) + ------------------ + 858.618482545223 56.143174325085 -12.826454159236 + 56.143174325085 68.639931271730 -84.086125837945 + -12.826454159236 -84.086125837945 830.052959922496 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.50 1.99 0.42 1.48 1.19 1.42 + 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 + 3 H 1 0.66 0.47 0.19 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.59 2.00 1.96 5.91 1.08 2.95 0.94 2.76 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.968505 0.000000 11.399834 + 1 0 1 0 -2.389099 0.000000 17.444975 + 1 0 0 1 -2.306013 0.000000 23.209657 + + 2 2 0 0 -19.609793 0.000000 17.297295 + 2 1 1 0 -0.307481 0.000000 -22.042887 + 2 1 0 1 -0.817425 0.000000 15.334998 + 2 0 2 0 -48.789702 0.000000 398.760105 + 2 0 1 1 -7.409272 0.000000 50.051502 + 2 0 0 2 -22.208978 0.000000 44.229852 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.412654 1.272518 -0.497097 0.124822 0.053559 0.010837 + 2 F 0.293013 5.469019 1.754370 -0.000460 0.003867 0.000704 + 3 H 0.264120 2.340833 0.918456 -0.019971 -0.050272 -0.046919 + 4 H 0.581266 1.174101 -2.237951 -0.036919 -0.000005 0.017162 + 5 H -2.353284 0.782907 -0.562859 0.010698 -0.006510 0.002638 + 6 Cl 0.749797 -2.571127 0.722663 -0.078169 -0.000638 0.015577 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.63484400002301 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.42219856 1.11297750 -0.55639324 2.000 + 2 0.46031239 5.55551197 2.06080204 1.720 + 3 0.15958824 2.41291996 0.76293153 1.300 + 4 0.52842152 1.08101913 -2.33139073 1.300 + 5 -2.39149014 0.68028271 -0.66568635 1.300 + 6 0.78762348 -2.37445816 0.82731878 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 103.804 angstrom**2 + molecular volume = 64.098 angstrom**3 + G(cav/disp) = 1.379 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 95.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 95.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6454660008 1.11D-06 4.77D-07 96.0 + 2 -595.6454660012 6.54D-08 2.22D-08 96.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6454660012 + (electrostatic) solvation energy = 595.6454660012 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.645466001173 + One-electron energy = -1002.906015453235 + Two-electron energy = 319.323848374958 + Nuclear repulsion energy = 81.477418455792 + COSMO energy = 6.459282621312 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0660 + 2 -25.8125 + 3 -11.2271 + 4 -10.4570 + 5 -7.9206 + 6 -7.9179 + 7 -7.9179 + 8 -1.2394 + 9 -1.0629 + 10 -0.9252 + 11 -0.6233 + 12 -0.6110 + 13 -0.4625 + 14 -0.4292 + 15 -0.4273 + 16 -0.3491 + 17 -0.3484 + 18 -0.3318 + 19 0.1363 + 20 0.3052 + 21 0.3446 + 22 0.4854 + 23 0.7288 + 24 0.8067 + 25 0.8124 + 26 0.8735 + 27 0.9418 + 28 0.9500 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.239439D+00 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.825714 2 F s 10 -0.252876 2 F s + 11 0.229630 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.062946D+00 + MO Center= 2.3D-01, -7.4D-01, 2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.497260 6 Cl s 34 0.418270 6 Cl s + 26 -0.398299 6 Cl s 6 0.326679 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.251686D-01 + MO Center= -7.9D-02, 1.5D-01, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572520 1 C s 34 -0.335564 6 Cl s + 30 -0.296791 6 Cl s 26 0.247721 6 Cl s + 2 0.190589 1 C s 1 -0.185291 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.232947D-01 + MO Center= -1.5D-01, 7.4D-01, -1.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.310713 1 C pz 9 0.256618 1 C pz + 19 0.247438 3 H s 4 0.212263 1 C py + 8 0.174775 1 C py 3 0.153686 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.109711D-01 + MO Center= -3.1D-01, 4.7D-01, -4.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.337545 1 C px 7 0.263419 1 C px + 21 0.224810 4 H s 23 -0.221129 5 H s + 5 -0.198408 1 C pz 22 0.162060 4 H s + 24 -0.162052 5 H s 9 -0.155985 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.625395D-01 + MO Center= 2.6D-01, -7.7D-01, 2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.457971 6 Cl py 36 0.388950 6 Cl py + 28 -0.216765 6 Cl py 8 -0.190825 1 C py + 4 -0.169760 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.291515D-01 + MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.472379 6 Cl pz 37 0.439668 6 Cl pz + 31 0.256531 6 Cl px 35 0.239207 6 Cl px + 32 0.224588 6 Cl py 29 -0.219999 6 Cl pz + 36 0.209485 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.273460D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.500301 6 Cl px 35 0.466853 6 Cl px + 33 -0.296718 6 Cl pz 37 -0.276135 6 Cl pz + 27 -0.232834 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.490750D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.587457 2 F px 12 0.465788 2 F px + 18 -0.260419 2 F pz 14 -0.206741 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.483571D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.536194 2 F pz 14 0.423836 2 F pz + 16 0.258647 2 F px 17 -0.244423 2 F py + 12 0.204688 2 F px 13 -0.197011 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.318312D-01 + MO Center= 2.2D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.543393 2 F py 13 0.443319 2 F py + 20 -0.329188 3 H s 6 0.311903 1 C s + 18 0.228293 2 F pz 14 0.186689 2 F pz + 9 0.181726 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.363353D-01 + MO Center= -3.2D-02, 3.9D-02, -7.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.771704 1 C py 36 0.576565 6 Cl py + 6 -0.504067 1 C s 4 0.335492 1 C py + 34 0.334394 6 Cl s 9 -0.273630 1 C pz + 32 0.268902 6 Cl py 7 -0.258254 1 C px + 37 -0.224675 6 Cl pz 35 -0.195578 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.051945D-01 + MO Center= -5.3D-01, 4.5D-01, -7.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.030169 1 C s 24 -1.416964 5 H s + 22 -1.338017 4 H s 9 -0.634014 1 C pz + 7 -0.392001 1 C px 20 -0.187111 3 H s + 30 0.159419 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.445736D-01 + MO Center= -4.4D-01, 4.7D-01, -8.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.577399 4 H s 24 -1.490587 5 H s + 7 -1.246429 1 C px 9 0.742558 1 C pz + 3 -0.246633 1 C px 8 -0.169151 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.854067D-01 + MO Center= 1.1D-01, 1.2D+00, 4.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.392192 3 H s 6 -1.157422 1 C s + 9 -1.089330 1 C pz 8 -0.916861 1 C py + 7 -0.501209 1 C px 24 -0.367111 5 H s + 22 -0.359541 4 H s 15 -0.298054 2 F s + 17 0.298201 2 F py 5 -0.181894 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.288436D-01 + MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.696180 6 Cl s 34 -1.658226 6 Cl s + 32 -0.435788 6 Cl py 26 -0.386605 6 Cl s + 36 0.313908 6 Cl py 6 -0.205432 1 C s + 8 -0.191029 1 C py 33 0.183800 6 Cl pz + 31 0.156612 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 8.067431D-01 + MO Center= 3.0D-01, -9.2D-01, 3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.901192 6 Cl pz 37 -0.791432 6 Cl pz + 32 0.573811 6 Cl py 36 -0.559553 6 Cl py + 9 -0.373096 1 C pz 31 0.336308 6 Cl px + 8 -0.329205 1 C py 35 -0.286863 6 Cl px + 19 0.284402 3 H s 29 -0.261844 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.123511D-01 + MO Center= 3.4D-01, -9.7D-01, 3.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.015890 6 Cl px 35 -0.922471 6 Cl px + 33 -0.487439 6 Cl pz 37 0.447063 6 Cl pz + 7 -0.368324 1 C px 27 -0.294110 6 Cl px + 23 -0.222234 5 H s 21 0.213860 4 H s + 3 0.205934 1 C px 9 0.182632 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.734697D-01 + MO Center= 1.5D-01, -5.8D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.185201 6 Cl py 34 1.137451 6 Cl s + 8 0.933602 1 C py 32 -0.811310 6 Cl py + 30 -0.788598 6 Cl s 37 -0.631361 6 Cl pz + 35 -0.522866 6 Cl px 33 0.470471 6 Cl pz + 31 0.383659 6 Cl px 4 -0.364527 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.418083D-01 + MO Center= -6.1D-02, 3.4D-01, -3.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.235922 1 C px 9 -0.716509 1 C pz + 3 -0.637136 1 C px 35 -0.568222 6 Cl px + 23 0.455883 5 H s 21 -0.453578 4 H s + 31 0.406720 6 Cl px 5 0.366112 1 C pz + 37 0.345487 6 Cl pz 33 -0.251306 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.499543D-01 + MO Center= -1.4D-01, 1.2D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.244714 1 C pz 8 0.651075 1 C py + 7 0.647237 1 C px 5 -0.621960 1 C pz + 37 -0.514866 6 Cl pz 19 -0.448737 3 H s + 36 -0.432974 6 Cl py 33 0.370178 6 Cl pz + 3 -0.332498 1 C px 32 0.314113 6 Cl py + + + center of mass + -------------- + x = 0.42765594 y = 0.58089522 z = 0.85741933 + + moments of inertia (a.u.) + ------------------ + 846.738997818761 40.267453584008 -18.815275106607 + 40.267453584008 85.436175466660 -105.880685240581 + -18.815275106607 -105.880685240581 803.924559917845 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.61 1.99 0.39 1.50 1.22 1.51 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.67 0.46 0.21 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.44 2.00 1.96 5.91 1.10 2.96 0.91 2.61 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.039890 0.000000 13.295739 + 1 0 1 0 -3.131782 0.000000 20.485906 + 1 0 0 1 -2.556473 0.000000 27.039133 + + 2 2 0 0 -19.668447 0.000000 19.546383 + 2 1 1 0 -1.397554 0.000000 -12.267571 + 2 1 0 1 -1.175362 0.000000 21.506212 + 2 0 2 0 -49.001252 0.000000 388.506179 + 2 0 1 1 -9.276902 0.000000 64.796160 + 2 0 0 2 -23.271645 0.000000 58.175930 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.422199 1.112978 -0.556393 0.007369 0.060301 0.020372 + 2 F 0.460312 5.555512 2.060802 -0.002968 0.005250 -0.001014 + 3 H 0.159588 2.412920 0.762932 -0.009955 -0.042804 -0.029365 + 4 H 0.528422 1.081019 -2.331391 -0.000984 -0.003906 0.005265 + 5 H -2.391490 0.680283 -0.665686 0.003957 -0.004823 0.001660 + 6 Cl 0.787623 -2.374458 0.827319 0.002582 -0.014018 0.003082 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.64546600117251 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.45763921 0.99912527 -0.63617209 2.000 + 2 0.62133041 5.64223012 2.36509176 1.720 + 3 0.06053623 2.47176680 0.61073080 1.300 + 4 0.49330471 0.95920432 -2.42339738 1.300 + 5 -2.43304680 0.57671466 -0.76824633 1.300 + 6 0.83777127 -2.18078883 0.94957461 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 105.282 angstrom**2 + molecular volume = 64.800 angstrom**3 + G(cav/disp) = 1.386 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 96.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 96.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6511571920 1.12D-06 4.73D-07 96.3 + 2 -595.6511571999 1.49D-07 1.16D-07 96.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6511571999 + (electrostatic) solvation energy = 595.6511571999 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.651157199903 + One-electron energy = -1003.311144308916 + Two-electron energy = 319.451590207231 + Nuclear repulsion energy = 81.707363455072 + COSMO energy = 6.501033446710 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0757 + 2 -25.8102 + 3 -11.2266 + 4 -10.4680 + 5 -7.9317 + 6 -7.9285 + 7 -7.9285 + 8 -1.2360 + 9 -1.0810 + 10 -0.9197 + 11 -0.6151 + 12 -0.6092 + 13 -0.4803 + 14 -0.4350 + 15 -0.4335 + 16 -0.3468 + 17 -0.3466 + 18 -0.3316 + 19 0.1524 + 20 0.3055 + 21 0.3419 + 22 0.4535 + 23 0.7281 + 24 0.8065 + 25 0.8089 + 26 0.8648 + 27 0.9451 + 28 0.9561 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.235975D+00 + MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828937 2 F s 10 -0.253324 2 F s + 11 0.229590 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.080951D+00 + MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.501365 6 Cl s 34 0.407844 6 Cl s + 26 -0.399507 6 Cl s 6 0.326022 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.196848D-01 + MO Center= -9.5D-02, 1.4D-01, -1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.579693 1 C s 34 -0.339241 6 Cl s + 30 -0.296403 6 Cl s 26 0.245795 6 Cl s + 1 -0.184450 1 C s 2 0.185227 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.151488D-01 + MO Center= -1.8D-01, 6.6D-01, -1.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280397 1 C pz 19 0.242012 3 H s + 9 0.237784 1 C pz 4 0.230397 1 C py + 8 0.197145 1 C py 3 0.158718 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.091951D-01 + MO Center= -2.9D-01, 3.9D-01, -5.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.325178 1 C px 7 0.261249 1 C px + 21 0.225776 4 H s 5 -0.209241 1 C pz + 23 -0.209004 5 H s 9 -0.170275 1 C pz + 22 0.162088 4 H s 24 -0.152244 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.802660D-01 + MO Center= 2.5D-01, -6.8D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.427024 6 Cl py 36 0.338955 6 Cl py + 28 -0.201454 6 Cl py 8 -0.198891 1 C py + 33 -0.187976 6 Cl pz 4 -0.184557 1 C py + 31 -0.158561 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.350304D-01 + MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.450820 6 Cl pz 37 0.413898 6 Cl pz + 32 0.289698 6 Cl py 36 0.266389 6 Cl py + 31 0.230692 6 Cl px 35 0.211879 6 Cl px + 29 -0.209129 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.335192D-01 + MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.501993 6 Cl px 35 0.462013 6 Cl px + 33 -0.293821 6 Cl pz 37 -0.270031 6 Cl pz + 27 -0.232752 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.468371D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.522613 2 F px 12 0.414316 2 F px + 18 -0.362776 2 F pz 14 -0.287546 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.466032D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.435611 2 F pz 16 0.364353 2 F px + 14 0.344964 2 F pz 17 -0.305305 2 F py + 12 0.288764 2 F px 13 -0.242829 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.316063D-01 + MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.516587 2 F py 13 0.418403 2 F py + 20 -0.341031 3 H s 6 0.301816 1 C s + 18 0.286182 2 F pz 14 0.232324 2 F pz + 8 0.163450 1 C py 9 0.162906 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.523738D-01 + MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.761907 1 C py 6 -0.691169 1 C s + 36 0.628103 6 Cl py 34 0.426947 6 Cl s + 9 -0.349224 1 C pz 37 -0.310604 6 Cl pz + 4 0.304320 1 C py 7 -0.294550 1 C px + 32 0.264984 6 Cl py 35 -0.253696 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.054908D-01 + MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.011856 1 C s 24 -1.384069 5 H s + 22 -1.346543 4 H s 9 -0.658107 1 C pz + 7 -0.383811 1 C px 20 -0.219715 3 H s + 30 0.172659 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.419159D-01 + MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.540028 4 H s 24 -1.504388 5 H s + 7 -1.255831 1 C px 9 0.725084 1 C pz + 3 -0.246253 1 C px 8 -0.161390 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.534818D-01 + MO Center= 3.5D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.174361 3 H s 6 -0.986098 1 C s + 9 -0.963968 1 C pz 8 -0.935502 1 C py + 7 -0.430299 1 C px 24 -0.370153 5 H s + 22 -0.356776 4 H s 17 0.244619 2 F py + 15 -0.228477 2 F s 4 -0.175126 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.280519D-01 + MO Center= 5.6D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.694561 6 Cl s 34 -1.693407 6 Cl s + 32 -0.429002 6 Cl py 26 -0.381523 6 Cl s + 36 0.278937 6 Cl py 33 0.222080 6 Cl pz + 8 -0.213585 1 C py 31 0.177958 6 Cl px + 6 -0.157028 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.065035D-01 + MO Center= 3.6D-01, -9.3D-01, 4.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.895809 6 Cl pz 37 -0.801946 6 Cl pz + 32 0.652583 6 Cl py 36 -0.630019 6 Cl py + 31 0.316441 6 Cl px 35 -0.275603 6 Cl px + 8 -0.259565 1 C py 9 -0.258634 1 C pz + 29 -0.259047 6 Cl pz 19 0.248090 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.089072D-01 + MO Center= 3.7D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031595 6 Cl px 35 -0.946756 6 Cl px + 33 -0.492600 6 Cl pz 37 0.454100 6 Cl pz + 7 -0.299332 1 C px 27 -0.297783 6 Cl px + 23 -0.210702 5 H s 21 0.195522 4 H s + 3 0.182980 1 C px 32 0.178049 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.647880D-01 + MO Center= 2.1D-01, -6.3D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.277920 6 Cl s 36 1.224114 6 Cl py + 8 0.914244 1 C py 30 -0.844804 6 Cl s + 32 -0.802165 6 Cl py 37 -0.735591 6 Cl pz + 35 -0.569044 6 Cl px 33 0.511818 6 Cl pz + 31 0.389129 6 Cl px 9 -0.367079 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.451337D-01 + MO Center= -8.2D-02, 3.5D-01, -8.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.268087 1 C px 9 -0.713722 1 C pz + 3 -0.653599 1 C px 35 -0.569164 6 Cl px + 23 0.465104 5 H s 21 -0.461287 4 H s + 31 0.373933 6 Cl px 5 0.368305 1 C pz + 37 0.322550 6 Cl pz 33 -0.213913 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.560953D-01 + MO Center= -1.8D-01, 1.4D-01, -3.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219461 1 C pz 8 0.792514 1 C py + 5 -0.617195 1 C pz 7 0.591239 1 C px + 19 -0.480219 3 H s 37 -0.475888 6 Cl pz + 36 -0.428012 6 Cl py 4 -0.370448 1 C py + 33 0.305823 6 Cl pz 3 -0.302556 1 C px + + + center of mass + -------------- + x = 0.48868309 y = 0.68070333 z = 0.98423835 + + moments of inertia (a.u.) + ------------------ + 841.262135110054 26.508658132415 -26.763537989410 + 26.508658132415 106.844829376858 -125.990588978965 + -26.763537989410 -125.990588978965 782.677418742161 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.67 1.99 0.38 1.52 1.23 1.56 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.70 0.45 0.25 + 4 H 1 0.72 0.47 0.24 + 5 H 1 0.72 0.47 0.25 + 6 Cl 17 17.34 2.00 1.96 5.91 1.10 2.97 0.90 2.51 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.154063 0.000000 15.209044 + 1 0 1 0 -3.630586 0.000000 23.709098 + 1 0 0 1 -2.862303 0.000000 31.030649 + + 2 2 0 0 -19.770862 0.000000 22.829428 + 2 1 1 0 -2.375129 0.000000 -3.031631 + 2 1 0 1 -1.635696 0.000000 29.206980 + 2 0 2 0 -49.572363 0.000000 380.713936 + 2 0 1 1 -11.110207 0.000000 79.823857 + 2 0 0 2 -24.468466 0.000000 74.936033 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.457639 0.999125 -0.636172 0.000122 0.027823 0.006439 + 2 F 0.621330 5.642230 2.365092 0.000189 0.008539 0.002677 + 3 H 0.060536 2.471767 0.610731 -0.004000 -0.023298 -0.012749 + 4 H 0.493305 0.959204 -2.423397 0.000379 -0.002677 0.001504 + 5 H -2.433047 0.576715 -0.768246 0.001958 -0.003088 0.000946 + 6 Cl 0.837771 -2.180789 0.949575 0.001353 -0.007299 0.001183 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.65115719990331 + neb: imax,Gmax= 109 0.12413947866529397 + + neb: Path Energy # 8 + neb: ---------------------------- + neb: 1 -595.76451116536055 + neb: 2 -595.75178144495260 + neb: 3 -595.71342948193217 + neb: 4 -595.66437412416292 + neb: 5 -595.63166541597855 + neb: 6 -595.62623766912327 + neb: 7 -595.63484400002301 + neb: 8 -595.64546600117251 + neb: 9 -595.65115719990331 + neb: 10 -595.64853155068727 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.764511 +C -0.129967 1.217025 0.011417 +F -0.349175 2.621331 -0.010145 +H 0.429645 0.964579 0.895286 +H 0.422060 0.933614 -0.867230 +H -1.081276 0.715716 0.024032 +Cl 0.244232 -1.971061 -0.001723 + 6 +energy= -595.751781 +C -0.150854 1.158601 -0.037072 +F -0.259467 2.645377 0.150604 +H 0.385999 0.985888 0.829565 +H 0.397258 0.882519 -0.926354 +H -1.111894 0.666685 -0.037612 +Cl 0.274476 -1.857867 0.072506 + 6 +energy= -595.713429 +C -0.169690 1.078315 -0.087637 +F -0.172528 2.686270 0.310805 +H 0.341898 1.021546 0.766611 +H 0.376548 0.829127 -0.984831 +H -1.143276 0.614782 -0.095563 +Cl 0.302568 -1.748836 0.142252 + 6 +energy= -595.664374 +C -0.183706 0.974651 -0.135843 +F -0.091138 2.742501 0.465609 +H 0.296803 1.072471 0.705116 +H 0.359534 0.778193 -1.038551 +H -1.172532 0.564928 -0.147187 +Cl 0.326558 -1.651541 0.202495 + 6 +energy= -595.631665 +C -0.192737 0.860975 -0.178161 +F -0.011952 2.800052 0.617212 +H 0.248278 1.132559 0.639674 +H 0.343246 0.729224 -1.087951 +H -1.198526 0.517187 -0.195473 +Cl 0.347210 -1.558793 0.256338 + 6 +energy= -595.626238 +C -0.200283 0.754397 -0.215169 +F 0.069527 2.849804 0.770417 +H 0.195354 1.191671 0.566158 +H 0.325132 0.677827 -1.135438 +H -1.221712 0.467687 -0.244950 +Cl 0.367499 -1.460182 0.310621 + 6 +energy= -595.634844 +C -0.218367 0.673387 -0.263052 +F 0.155055 2.894079 0.928372 +H 0.139766 1.238715 0.486026 +H 0.307593 0.621307 -1.184272 +H -1.245304 0.414297 -0.297852 +Cl 0.396775 -1.360581 0.382416 + 6 +energy= -595.645466 +C -0.223418 0.588962 -0.294431 +F 0.243587 2.939849 1.090529 +H 0.084450 1.276862 0.403726 +H 0.279629 0.572050 -1.233718 +H -1.265522 0.359990 -0.352266 +Cl 0.416792 -1.256509 0.437798 + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032034 1.308002 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.648532 +C -0.260082 0.465317 -0.381633 +F 0.414123 3.040166 1.412717 +H -0.019845 1.332382 0.243257 +H 0.240698 0.451436 -1.331036 +H -1.309431 0.250979 -0.459095 +Cl 0.470054 -1.059075 0.567428 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 8 -595.669533 -595.631665 -595.764511 -595.626238 0.12414 0.02230 0.00000 0.00000 96.9 + ok ok + + it,converged= 8 F + neb: iteration # 9 + neb: using damped Verlet algorithm + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.28507349 2.18944027 -0.07005618 2.000 + 2 -0.49032100 4.99903986 0.28460061 1.720 + 3 0.72943240 1.86305903 1.56765161 1.300 + 4 0.75070915 1.66771979 -1.75055633 1.300 + 5 -2.10117560 1.25985354 -0.07107588 1.300 + 6 0.51868497 -3.51086193 0.13701684 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 106.867 angstrom**2 + molecular volume = 65.896 angstrom**3 + G(cav/disp) = 1.394 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 97.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 97.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.7517814716 9.53D-07 2.88D-07 97.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.7517814716 + (electrostatic) solvation energy = 595.7517814716 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.751781471638 + One-electron energy = -1000.810681626437 + Two-electron energy = 317.865705799595 + Nuclear repulsion energy = 80.584462375815 + COSMO energy = 6.608731979389 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9770 + 2 -26.0934 + 3 -11.2241 + 4 -10.3660 + 5 -7.8289 + 6 -7.8288 + 7 -7.8288 + 8 -1.5041 + 9 -0.9530 + 10 -0.9312 + 11 -0.6528 + 12 -0.6371 + 13 -0.5915 + 14 -0.5125 + 15 -0.5122 + 16 -0.3672 + 17 -0.3670 + 18 -0.3639 + 19 0.2937 + 20 0.3199 + 21 0.3622 + 22 0.3771 + 23 0.7349 + 24 0.8627 + 25 0.8655 + 26 0.8702 + 27 0.9423 + 28 0.9551 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-9.530460D-01 + MO Center= 1.4D-01, -8.3D-01, 4.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.452351 6 Cl s 30 0.449672 6 Cl s + 26 -0.375946 6 Cl s 6 0.328064 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.312063D-01 + MO Center= 6.7D-03, 1.6D-01, 2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.480872 1 C s 34 -0.339329 6 Cl s + 30 -0.324005 6 Cl s 26 0.273995 6 Cl s + 15 -0.211882 2 F s 2 0.175418 1 C s + 1 -0.165791 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.528147D-01 + MO Center= -1.8D-01, 1.7D+00, 7.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.291783 2 F pz 14 0.270211 2 F pz + 5 0.254477 1 C pz 9 0.218156 1 C pz + 16 0.193576 2 F px 12 0.178533 2 F px + 19 0.166912 3 H s + + Vector 12 Occ=2.000000D+00 E=-6.370629D-01 + MO Center= -2.4D-01, 1.8D+00, -2.3D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.336680 2 F px 12 0.310998 2 F px + 3 0.236713 1 C px 7 0.235978 1 C px + 18 -0.202160 2 F pz 14 -0.186718 2 F pz + + Vector 13 Occ=2.000000D+00 E=-5.914586D-01 + MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.462444 2 F py 13 0.388632 2 F py + 4 -0.249732 1 C py 18 0.194803 2 F pz + 14 0.169132 2 F pz 8 -0.164624 1 C py + + Vector 14 Occ=2.000000D+00 E=-5.125412D-01 + MO Center= -2.9D-01, 1.8D+00, 1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.454469 2 F px 12 0.385435 2 F px + 3 -0.276301 1 C px 24 0.211071 5 H s + 23 0.194018 5 H s 19 -0.159141 3 H s + + Vector 15 Occ=2.000000D+00 E=-5.122327D-01 + MO Center= -9.3D-02, 1.8D+00, -1.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.438421 2 F pz 14 0.372332 2 F pz + 5 -0.273445 1 C pz 22 0.215636 4 H s + 21 0.198129 4 H s 19 -0.151016 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.671730D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.564473 6 Cl pz 33 0.534880 6 Cl pz + 29 -0.255972 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.670112D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.564422 6 Cl px 31 0.535094 6 Cl px + 27 -0.256045 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.638914D-01 + MO Center= 2.7D-01, -1.8D+00, 7.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.577031 6 Cl py 32 0.553348 6 Cl py + 28 -0.264089 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.937303D-01 + MO Center= -8.5D-02, 1.2D+00, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.152621 1 C s 20 -1.055948 3 H s + 8 -0.960798 1 C py 24 -0.561198 5 H s + 22 -0.538352 4 H s 15 0.428561 2 F s + 17 -0.345852 2 F py 4 -0.309800 1 C py + 7 0.269399 1 C px 9 0.242323 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.198682D-01 + MO Center= -3.0D-01, 8.7D-01, -4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.919407 1 C s 22 -1.165941 4 H s + 24 -1.132002 5 H s 9 -0.433244 1 C pz + 17 0.313652 2 F py 15 -0.292388 2 F s + 7 -0.239461 1 C px 20 -0.239357 3 H s + 30 0.200017 6 Cl s 13 0.175735 2 F py + + Vector 21 Occ=0.000000D+00 E= 3.621824D-01 + MO Center= -3.6D-01, 7.8D-01, -4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.507606 5 H s 22 1.464479 4 H s + 7 -1.200376 1 C px 9 0.668597 1 C pz + 3 -0.278084 1 C px 8 -0.168825 1 C py + 5 0.156173 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.771367D-01 + MO Center= 2.7D-01, 9.9D-01, 6.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.938004 3 H s 9 -1.203075 1 C pz + 6 -0.680918 1 C s 22 -0.646550 4 H s + 7 -0.618458 1 C px 24 -0.595899 5 H s + 8 -0.439211 1 C py 15 0.300115 2 F s + 17 -0.257570 2 F py 5 -0.240682 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.348802D-01 + MO Center= 2.5D-01, -1.7D+00, 6.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.741988 6 Cl s 34 -1.600881 6 Cl s + 26 -0.417274 6 Cl s 6 -0.386084 1 C s + 4 -0.278873 1 C py 8 0.196274 1 C py + 20 0.169235 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.626565D-01 + MO Center= 1.8D-01, -1.4D+00, 4.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.128483 6 Cl pz 37 -1.041815 6 Cl pz + 9 -0.623967 1 C pz 29 -0.328088 6 Cl pz + 19 0.247411 3 H s 20 0.215545 3 H s + 31 0.212718 6 Cl px 21 -0.207693 4 H s + 5 0.205819 1 C pz 35 -0.196183 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.655397D-01 + MO Center= 2.4D-01, -1.5D+00, 6.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.125216 6 Cl px 35 -1.041857 6 Cl px + 7 -0.527075 1 C px 27 -0.326877 6 Cl px + 23 -0.236075 5 H s 33 -0.229538 6 Cl pz + 32 0.225673 6 Cl py 37 0.212261 6 Cl pz + 36 -0.206073 6 Cl py 3 0.170024 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.701520D-01 + MO Center= 1.8D-01, -1.1D+00, 4.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.032550 6 Cl py 36 -0.918689 6 Cl py + 4 -0.485380 1 C py 8 0.408111 1 C py + 6 -0.322344 1 C s 28 -0.302439 6 Cl py + 31 -0.225286 6 Cl px 35 0.203668 6 Cl px + 34 0.174421 6 Cl s 30 -0.164028 6 Cl s + + Vector 27 Occ=0.000000D+00 E= 9.423377D-01 + MO Center= -1.6D-01, 7.5D-01, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.178158 1 C pz 7 0.748604 1 C px + 5 -0.605904 1 C pz 19 -0.499932 3 H s + 33 0.410359 6 Cl pz 37 -0.407744 6 Cl pz + 3 -0.399749 1 C px 23 0.282635 5 H s + 31 0.244799 6 Cl px 35 -0.243527 6 Cl px + + Vector 28 Occ=0.000000D+00 E= 9.551121D-01 + MO Center= -6.9D-02, 9.0D-01, 7.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.118377 1 C px 9 -0.731816 1 C pz + 3 -0.613224 1 C px 21 -0.479677 4 H s + 23 0.452219 5 H s 5 0.398890 1 C pz + 35 -0.346297 6 Cl px 31 0.343430 6 Cl px + 37 0.234453 6 Cl pz 33 -0.233099 6 Cl pz + + + center of mass + -------------- + x = 0.06922274 y = 0.04789567 z = 0.13192549 + + moments of inertia (a.u.) + ------------------ + 977.699074333869 118.002061594891 0.577830757215 + 118.002061594891 26.797367456135 -7.842340857811 + 0.577830757215 -7.842340857811 991.248939292225 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.23 1.99 0.39 1.53 1.04 1.29 + 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 + 3 H 1 0.76 0.51 0.25 + 4 H 1 0.78 0.48 0.29 + 5 H 1 0.78 0.49 0.30 + 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.408371 0.000000 2.073281 + 1 0 1 0 2.196722 0.000000 3.233980 + 1 0 0 1 -0.279579 0.000000 4.216374 + + 2 2 0 0 -20.410952 0.000000 12.735488 + 2 1 1 0 2.753370 0.000000 -56.798874 + 2 1 0 1 0.007607 0.000000 0.050762 + 2 0 2 0 -41.567544 0.000000 471.059573 + 2 0 1 1 -0.057953 0.000000 3.618108 + 2 0 0 2 -20.063799 0.000000 6.604607 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.285073 2.189440 -0.070056 0.007438 -0.043145 0.002395 + 2 F -0.490321 4.999040 0.284601 0.009457 0.031860 0.024469 + 3 H 0.729432 1.863059 1.567652 -0.017414 0.028318 -0.022931 + 4 H 0.750709 1.667720 -1.750556 0.001129 -0.011783 -0.002323 + 5 H -2.101176 1.259854 -0.071076 0.000081 -0.011618 -0.001895 + 6 Cl 0.518685 -3.510862 0.137017 -0.000691 0.006368 0.000286 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.75178147163774 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.32066860 2.03772012 -0.16561078 2.000 + 2 -0.32603140 5.07631728 0.58733733 1.720 + 3 0.64609341 1.93044183 1.44868651 1.300 + 4 0.71157231 1.56682448 -1.86106113 1.300 + 5 -2.16047971 1.16176960 -0.18058776 1.300 + 6 0.57177069 -3.30482296 0.26881693 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.917 angstrom**2 + molecular volume = 66.586 angstrom**3 + G(cav/disp) = 1.400 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 97.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 97.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.7134295638 1.82D-06 6.05D-07 97.6 + 2 -595.7134295635 5.50D-08 2.77D-08 97.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.7134295635 + (electrostatic) solvation energy = 595.7134295635 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.713429563467 + One-electron energy = -1000.809525846115 + Two-electron energy = 318.025846223957 + Nuclear repulsion energy = 80.463150956718 + COSMO energy = 6.607099101973 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9783 + 2 -26.0594 + 3 -11.2304 + 4 -10.3673 + 5 -7.8302 + 6 -7.8301 + 7 -7.8300 + 8 -1.4518 + 9 -0.9606 + 10 -0.9316 + 11 -0.6468 + 12 -0.6112 + 13 -0.5389 + 14 -0.5132 + 15 -0.4998 + 16 -0.3683 + 17 -0.3680 + 18 -0.3631 + 19 0.2335 + 20 0.3093 + 21 0.3581 + 22 0.3788 + 23 0.7354 + 24 0.8569 + 25 0.8614 + 26 0.8903 + 27 0.9363 + 28 0.9513 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.451839D+00 + MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.790488 2 F s 10 -0.248634 2 F s + 11 0.237494 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.605507D-01 + MO Center= 1.0D-01, -4.8D-01, 6.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.409323 6 Cl s 34 0.405787 6 Cl s + 6 0.383884 1 C s 26 -0.340922 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.315585D-01 + MO Center= 6.6D-02, -2.0D-01, 5.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.447133 1 C s 34 -0.394384 6 Cl s + 30 -0.373531 6 Cl s 26 0.316548 6 Cl s + 2 0.165598 1 C s 15 -0.161986 2 F s + 1 -0.154735 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.468016D-01 + MO Center= -1.4D-01, 1.4D+00, 5.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.299810 1 C pz 9 0.221934 1 C pz + 19 0.209594 3 H s 17 -0.180549 2 F py + 3 0.168812 1 C px 18 0.164834 2 F pz + 13 -0.159265 2 F py 14 0.153151 2 F pz + + Vector 12 Occ=2.000000D+00 E=-6.112354D-01 + MO Center= -2.3D-01, 1.4D+00, -1.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.284805 1 C px 7 0.259703 1 C px + 16 0.253836 2 F px 12 0.232707 2 F px + 21 0.182528 4 H s 23 -0.179972 5 H s + 5 -0.169826 1 C pz 9 -0.154739 1 C pz + 18 -0.150998 2 F pz + + Vector 13 Occ=2.000000D+00 E=-5.389106D-01 + MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.404741 2 F pz 14 0.347253 2 F pz + 17 0.297259 2 F py 13 0.248582 2 F py + 16 0.189897 2 F px 4 -0.187572 1 C py + 8 -0.176950 1 C py 12 0.163877 2 F px + + Vector 14 Occ=2.000000D+00 E=-5.131913D-01 + MO Center= -2.1D-01, 2.1D+00, 1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.461613 2 F px 12 0.395055 2 F px + 18 -0.262029 2 F pz 14 -0.224186 2 F pz + 3 -0.194652 1 C px 24 0.171829 5 H s + 22 -0.170879 4 H s + + Vector 15 Occ=2.000000D+00 E=-4.997899D-01 + MO Center= -1.1D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.376949 2 F py 13 0.314322 2 F py + 18 -0.289388 2 F pz 14 -0.248741 2 F pz + 16 -0.217342 2 F px 5 0.200569 1 C pz + 12 -0.185478 2 F px 19 0.184957 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.682542D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.579487 6 Cl pz 33 0.550017 6 Cl pz + 29 -0.263117 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.680491D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.578144 6 Cl px 31 0.549031 6 Cl px + 27 -0.262609 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.631212D-01 + MO Center= 2.9D-01, -1.6D+00, 1.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.574588 6 Cl py 32 0.547325 6 Cl py + 28 -0.261404 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.335214D-01 + MO Center= -1.9D-01, 1.4D+00, -4.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.713999 1 C py 17 0.427775 2 F py + 20 0.400818 3 H s 4 0.381196 1 C py + 15 -0.381525 2 F s 13 0.260050 2 F py + 9 -0.256021 1 C pz 7 -0.241343 1 C px + 18 0.152708 2 F pz + + Vector 20 Occ=0.000000D+00 E= 3.092965D-01 + MO Center= -2.6D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.240438 1 C s 22 -1.256309 4 H s + 24 -1.243524 5 H s 20 -0.808707 3 H s + 8 -0.481823 1 C py 9 -0.211759 1 C pz + 1 -0.159475 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.580873D-01 + MO Center= -3.7D-01, 7.3D-01, -5.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.492681 5 H s 22 1.480929 4 H s + 7 -1.182946 1 C px 9 0.693700 1 C pz + 3 -0.272387 1 C px 8 -0.162592 1 C py + 5 0.159954 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.788230D-01 + MO Center= 2.6D-01, 9.7D-01, 6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.194207 3 H s 9 -1.322881 1 C pz + 7 -0.734319 1 C px 6 -0.720417 1 C s + 24 -0.679716 5 H s 22 -0.663998 4 H s + 8 -0.356964 1 C py 5 -0.230564 1 C pz + 17 -0.158666 2 F py 15 0.152755 2 F s + + Vector 23 Occ=0.000000D+00 E= 7.353997D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.749431 6 Cl s 34 -1.602259 6 Cl s + 26 -0.420140 6 Cl s 6 -0.357103 1 C s + 4 -0.242927 1 C py 36 0.178996 6 Cl py + 32 -0.177510 6 Cl py 8 0.175142 1 C py + 20 0.155928 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.568883D-01 + MO Center= 1.3D-01, -1.1D+00, 3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.044854 6 Cl pz 37 -0.957149 6 Cl pz + 9 -0.798834 1 C pz 20 0.315293 3 H s + 19 0.305783 3 H s 29 -0.304364 6 Cl pz + 5 0.282889 1 C pz 7 -0.270045 1 C px + 31 0.243725 6 Cl px 35 -0.223748 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.613682D-01 + MO Center= 2.5D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.076155 6 Cl px 35 -0.990253 6 Cl px + 7 -0.608710 1 C px 27 -0.313097 6 Cl px + 33 -0.307370 6 Cl pz 37 0.282679 6 Cl pz + 23 -0.272432 5 H s 3 0.223833 1 C px + 21 0.203141 4 H s 32 0.188631 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.902812D-01 + MO Center= 2.1D-01, -1.2D+00, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.063343 6 Cl py 36 -0.953434 6 Cl py + 4 -0.394662 1 C py 6 -0.318713 1 C s + 28 -0.310369 6 Cl py 8 0.286511 1 C py + 31 -0.257739 6 Cl px 35 0.235323 6 Cl px + 33 -0.179817 6 Cl pz 37 0.165958 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.363070D-01 + MO Center= -1.3D-01, 4.1D-01, -1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.155417 1 C pz 7 0.733391 1 C px + 5 -0.575301 1 C pz 33 0.498667 6 Cl pz + 37 -0.499159 6 Cl pz 19 -0.435319 3 H s + 3 -0.385008 1 C px 31 0.284710 6 Cl px + 35 -0.285289 6 Cl px 23 0.282468 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.512633D-01 + MO Center= -6.6D-02, 7.0D-01, 4.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.065866 1 C px 9 -0.704187 1 C pz + 3 -0.595770 1 C px 21 -0.465056 4 H s + 23 0.435149 5 H s 35 -0.429800 6 Cl px + 31 0.420307 6 Cl px 5 0.389917 1 C pz + 37 0.289141 6 Cl pz 33 -0.283918 6 Cl pz + + + center of mass + -------------- + x = 0.13252462 y = 0.14529753 z = 0.26052425 + + moments of inertia (a.u.) + ------------------ + 937.821633262892 106.838886291190 0.006054855874 + 106.838886291190 29.474888824160 -18.584980963121 + 0.006054855874 -18.584980963121 946.564761577978 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.30 1.99 0.40 1.50 1.07 1.34 + 2 F 9 9.48 1.98 0.44 2.43 1.55 3.07 + 3 H 1 0.73 0.52 0.21 + 4 H 1 0.76 0.48 0.28 + 5 H 1 0.76 0.48 0.28 + 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.538629 0.000000 4.058994 + 1 0 1 0 1.696294 0.000000 6.390222 + 1 0 0 1 -0.613431 0.000000 8.269297 + + 2 2 0 0 -20.275566 0.000000 12.722752 + 2 1 1 0 2.627127 0.000000 -51.086987 + 2 1 0 1 -0.033065 0.000000 1.210015 + 2 0 2 0 -41.881394 0.000000 450.037579 + 2 0 1 1 -0.413837 0.000000 9.376963 + 2 0 0 2 -20.074627 0.000000 10.092564 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.320669 2.037720 -0.165611 0.017452 -0.062946 0.015038 + 2 F -0.326031 5.076317 0.587337 0.017851 0.047579 0.043166 + 3 H 0.646093 1.930442 1.448687 -0.035923 0.042533 -0.051485 + 4 H 0.711572 1.566824 -1.861061 0.000193 -0.018928 -0.003120 + 5 H -2.160480 1.161770 -0.180588 0.001504 -0.018382 -0.004105 + 6 Cl 0.571771 -3.304823 0.268817 -0.001077 0.010143 0.000506 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.71342956346666 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.34715356 1.84182505 -0.25670667 2.000 + 2 -0.17222665 5.18257700 0.87987456 1.720 + 3 0.56087659 2.02667756 1.33247709 1.300 + 4 0.67942044 1.47057302 -1.96257846 1.300 + 5 -2.21576582 1.06755994 -0.27814374 1.300 + 6 0.61710632 -3.12096126 0.38265965 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 10, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 107.374 angstrom**2 + molecular volume = 66.224 angstrom**3 + G(cav/disp) = 1.397 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 97.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 97.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6643742690 1.59D-06 5.02D-07 98.0 + 2 -595.6643742684 5.31D-08 2.53D-08 98.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6643742684 + (electrostatic) solvation energy = 595.6643742684 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.664374268396 + One-electron energy = -1000.301183889510 + Two-electron energy = 317.945787488499 + Nuclear repulsion energy = 80.117631870956 + COSMO energy = 6.573390261659 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9849 + 2 -25.9990 + 3 -11.2424 + 4 -10.3739 + 5 -7.8368 + 6 -7.8365 + 7 -7.8365 + 8 -1.3898 + 9 -0.9743 + 10 -0.9341 + 11 -0.6527 + 12 -0.6083 + 13 -0.4847 + 14 -0.4846 + 15 -0.4578 + 16 -0.3732 + 17 -0.3729 + 18 -0.3625 + 19 0.1637 + 20 0.3066 + 21 0.3530 + 22 0.3861 + 23 0.7373 + 24 0.8448 + 25 0.8520 + 26 0.9125 + 27 0.9349 + 28 0.9422 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.389832D+00 + MO Center= -9.1D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.803084 2 F s 10 -0.250684 2 F s + 11 0.237516 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.742705D-01 + MO Center= 7.8D-02, -3.1D-01, 5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.410935 1 C s 30 0.387716 6 Cl s + 34 0.373699 6 Cl s 26 -0.320552 6 Cl s + 2 0.161791 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.341111D-01 + MO Center= 9.7D-02, -3.8D-01, 6.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.426112 1 C s 34 -0.423988 6 Cl s + 30 -0.397508 6 Cl s 26 0.337556 6 Cl s + 2 0.165532 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.527041D-01 + MO Center= -1.3D-01, 1.1D+00, 1.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.336040 1 C pz 19 0.243232 3 H s + 9 0.234981 1 C pz 3 0.188859 1 C px + 17 -0.154705 2 F py + + Vector 12 Occ=2.000000D+00 E=-6.082534D-01 + MO Center= -2.6D-01, 9.4D-01, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.336215 1 C px 7 0.264116 1 C px + 21 0.223227 4 H s 23 -0.219904 5 H s + 5 -0.200592 1 C pz 22 0.159759 4 H s + 9 -0.157815 1 C pz 24 -0.157358 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.846987D-01 + MO Center= -1.2D-01, 2.6D+00, 4.2D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596078 2 F px 12 0.505209 2 F px + + Vector 14 Occ=2.000000D+00 E=-4.846130D-01 + MO Center= -8.2D-02, 2.6D+00, 4.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.588901 2 F pz 14 0.499305 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.578240D-01 + MO Center= -5.2D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495464 2 F py 13 0.412271 2 F py + 8 -0.198924 1 C py 32 0.162914 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.731686D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.578715 6 Cl pz 33 0.553622 6 Cl pz + 29 -0.264379 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.728954D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.574729 6 Cl px 31 0.550170 6 Cl px + 27 -0.262678 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.624992D-01 + MO Center= 2.8D-01, -1.1D+00, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.555362 6 Cl py 32 0.520685 6 Cl py + 28 -0.249058 6 Cl py 17 -0.209897 2 F py + 13 -0.167054 2 F py + + Vector 19 Occ=0.000000D+00 E= 1.636715D-01 + MO Center= -1.9D-01, 1.3D+00, -6.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.650306 1 C py 4 0.415682 1 C py + 17 0.344251 2 F py 15 -0.243402 2 F s + 13 0.226423 2 F py 6 0.181547 1 C s + 7 -0.177574 1 C px 18 0.171546 2 F pz + 36 0.161444 6 Cl py 9 -0.158810 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.065777D-01 + MO Center= -3.3D-01, 6.8D-01, -4.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.192824 1 C s 22 -1.301838 4 H s + 24 -1.285226 5 H s 20 -0.630585 3 H s + 8 -0.423676 1 C py 9 -0.312818 1 C pz + 1 -0.153702 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.530298D-01 + MO Center= -4.0D-01, 6.8D-01, -5.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.509159 4 H s 24 -1.513828 5 H s + 7 -1.196166 1 C px 9 0.713530 1 C pz + 3 -0.267380 1 C px 8 -0.163500 1 C py + 5 0.158819 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.861416D-01 + MO Center= 2.8D-01, 1.0D+00, 6.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.416372 3 H s 9 -1.370950 1 C pz + 6 -0.908859 1 C s 7 -0.775998 1 C px + 24 -0.637406 5 H s 22 -0.592261 4 H s + 8 -0.353747 1 C py 5 -0.210050 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.373165D-01 + MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.753812 6 Cl s 34 -1.607399 6 Cl s + 26 -0.420448 6 Cl s 6 -0.331429 1 C s + 32 -0.241427 6 Cl py 36 0.235463 6 Cl py + 4 -0.188739 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.447613D-01 + MO Center= 9.7D-02, -8.4D-01, 1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.948427 6 Cl pz 9 0.900280 1 C pz + 37 0.855295 6 Cl pz 7 0.360837 1 C px + 20 -0.357345 3 H s 19 -0.345972 3 H s + 5 -0.336494 1 C pz 31 -0.302152 6 Cl px + 29 0.277195 6 Cl pz 35 0.273212 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.520297D-01 + MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.001614 6 Cl px 35 -0.910992 6 Cl px + 7 -0.680346 1 C px 33 -0.384201 6 Cl pz + 37 0.349709 6 Cl pz 23 -0.295499 5 H s + 27 -0.292100 6 Cl px 3 0.277732 1 C px + 21 0.248841 4 H s 9 0.197103 1 C pz + + Vector 26 Occ=0.000000D+00 E= 9.124677D-01 + MO Center= 2.3D-01, -1.1D+00, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.025223 6 Cl py 36 -0.951387 6 Cl py + 33 -0.353799 6 Cl pz 31 -0.347752 6 Cl px + 37 0.341359 6 Cl pz 35 0.331455 6 Cl px + 6 -0.296080 1 C s 28 -0.296658 6 Cl py + 9 -0.270859 1 C pz 19 0.258248 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.348993D-01 + MO Center= -7.5D-02, 7.0D-02, -1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.059508 1 C pz 7 0.757698 1 C px + 5 -0.511840 1 C pz 37 -0.498185 6 Cl pz + 36 -0.491306 6 Cl py 33 0.487527 6 Cl pz + 32 0.477995 6 Cl py 3 -0.389503 1 C px + 19 -0.344845 3 H s 23 0.326558 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.421549D-01 + MO Center= -4.7D-02, 4.3D-01, 4.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.001601 1 C px 9 -0.746854 1 C pz + 3 -0.553880 1 C px 35 -0.510901 6 Cl px + 31 0.491283 6 Cl px 21 -0.450781 4 H s + 5 0.405150 1 C pz 23 0.390652 5 H s + 37 0.376724 6 Cl pz 33 -0.364703 6 Cl pz + + + center of mass + -------------- + x = 0.19072887 y = 0.23230189 z = 0.37833411 + + moments of inertia (a.u.) + ------------------ + 911.836532668326 95.267239896881 -1.500185342344 + 95.267239896881 35.040643872678 -32.647465502881 + -1.500185342344 -32.647465502881 913.890202906987 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.33 1.99 0.42 1.47 1.09 1.37 + 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 + 3 H 1 0.70 0.53 0.17 + 4 H 1 0.74 0.48 0.26 + 5 H 1 0.74 0.48 0.26 + 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.670017 0.000000 5.882377 + 1 0 1 0 0.934921 0.000000 9.202612 + 1 0 0 1 -1.012408 0.000000 11.975600 + + 2 2 0 0 -20.053674 0.000000 13.149808 + 2 1 1 0 2.360397 0.000000 -44.840591 + 2 1 0 1 -0.117912 0.000000 3.215509 + 2 0 2 0 -43.565527 0.000000 435.082334 + 2 0 1 1 -1.353015 0.000000 17.418237 + 2 0 0 2 -20.195592 0.000000 15.556859 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.347154 1.841825 -0.256707 0.027005 -0.037561 0.038098 + 2 F -0.172227 5.182577 0.879875 0.018829 0.036212 0.041867 + 3 H 0.560877 2.026678 1.332477 -0.048136 0.029510 -0.075874 + 4 H 0.679420 1.470573 -1.962578 -0.001825 -0.019914 0.000082 + 5 H -2.215766 1.067560 -0.278144 0.005651 -0.018729 -0.004332 + 6 Cl 0.617106 -3.120961 0.382660 -0.001523 0.010481 0.000159 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.66437426839616 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36422080 1.62700664 -0.33667486 2.000 + 2 -0.02258570 5.29133440 1.16636177 1.720 + 3 0.46917758 2.14022777 1.20881022 1.300 + 4 0.64864160 1.37803520 -2.05593060 1.300 + 5 -2.26488640 0.97734239 -0.36939065 1.300 + 6 0.65613159 -2.94569327 0.48440791 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.843 angstrom**2 + molecular volume = 67.261 angstrom**3 + G(cav/disp) = 1.404 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 98.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 98.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6316656072 2.09D-06 5.77D-07 98.3 + 2 -595.6316656052 5.90D-08 2.93D-08 98.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6316656052 + (electrostatic) solvation energy = 595.6316656052 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.631665605192 + One-electron energy = -1000.350859318206 + Two-electron energy = 318.108859807481 + Nuclear repulsion energy = 80.085349376300 + COSMO energy = 6.524984529232 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0023 + 2 -25.9161 + 3 -11.2522 + 4 -10.3914 + 5 -7.8545 + 6 -7.8537 + 7 -7.8537 + 8 -1.3235 + 9 -0.9951 + 10 -0.9390 + 11 -0.6606 + 12 -0.6214 + 13 -0.4276 + 14 -0.4272 + 15 -0.4202 + 16 -0.3855 + 17 -0.3851 + 18 -0.3576 + 19 0.1204 + 20 0.3020 + 21 0.3480 + 22 0.4084 + 23 0.7364 + 24 0.8286 + 25 0.8381 + 26 0.9223 + 27 0.9340 + 28 0.9355 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.323484D+00 + MO Center= -1.2D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.813803 2 F s 10 -0.251532 2 F s + 11 0.233770 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.951336D-01 + MO Center= 9.5D-02, -4.1D-01, 5.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.408021 6 Cl s 6 0.400919 1 C s + 34 0.379464 6 Cl s 26 -0.334217 6 Cl s + 2 0.157771 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.390098D-01 + MO Center= 7.2D-02, -2.7D-01, 4.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.449585 1 C s 34 -0.413268 6 Cl s + 30 -0.382892 6 Cl s 26 0.325223 6 Cl s + 2 0.179362 1 C s 1 -0.158808 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.606163D-01 + MO Center= -1.3D-01, 9.9D-01, -2.3D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.349893 1 C pz 19 0.255171 3 H s + 9 0.249441 1 C pz 3 0.193793 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.213639D-01 + MO Center= -2.8D-01, 7.6D-01, -3.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.350306 1 C px 7 0.257424 1 C px + 21 0.233421 4 H s 23 -0.229189 5 H s + 5 -0.209598 1 C pz 22 0.163539 4 H s + 24 -0.161317 5 H s 9 -0.154836 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.276106D-01 + MO Center= 6.3D-02, 1.4D+00, 4.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.352481 2 F px 12 0.290491 2 F px + 18 0.285768 2 F pz 32 0.273431 6 Cl py + 36 0.247365 6 Cl py 14 0.235919 2 F pz + 8 -0.203888 1 C py 17 0.168794 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.271747D-01 + MO Center= -9.4D-03, 2.6D+00, 5.9D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.457163 2 F px 18 -0.414106 2 F pz + 12 0.375797 2 F px 14 -0.340895 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.201817D-01 + MO Center= 3.1D-02, 2.0D+00, 5.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.402929 2 F py 13 0.334404 2 F py + 18 -0.299676 2 F pz 14 -0.247764 2 F pz + 16 -0.234924 2 F px 32 0.207428 6 Cl py + 36 0.208399 6 Cl py 12 -0.194402 2 F px + 20 -0.165766 3 H s 6 0.157482 1 C s + + Vector 16 Occ=2.000000D+00 E=-3.854881D-01 + MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.539750 6 Cl pz 33 0.528020 6 Cl pz + 29 -0.250922 6 Cl pz 35 0.181271 6 Cl px + 31 0.176885 6 Cl px + + Vector 17 Occ=2.000000D+00 E=-3.851253D-01 + MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.536734 6 Cl px 31 0.525868 6 Cl px + 27 -0.249782 6 Cl px 37 -0.186861 6 Cl pz + 33 -0.183130 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-3.576007D-01 + MO Center= 1.8D-01, 4.4D-01, 4.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446359 6 Cl py 32 0.403796 6 Cl py + 17 -0.392349 2 F py 13 -0.314577 2 F py + 28 -0.193497 6 Cl py 18 -0.173007 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.204062D-01 + MO Center= -1.6D-01, 9.4D-01, -9.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.673962 1 C py 4 0.428513 1 C py + 36 0.258557 6 Cl py 17 0.231620 2 F py + 32 0.175831 6 Cl py 7 -0.166931 1 C px + 13 0.157859 2 F py 18 0.154229 2 F pz + + Vector 20 Occ=0.000000D+00 E= 3.020118D-01 + MO Center= -4.0D-01, 6.1D-01, -6.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.136708 1 C s 22 -1.344973 4 H s + 24 -1.338676 5 H s 9 -0.442515 1 C pz + 20 -0.411264 3 H s 8 -0.315249 1 C py + 7 -0.208136 1 C px 1 -0.151902 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.479511D-01 + MO Center= -4.3D-01, 6.2D-01, -6.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.538611 4 H s 24 -1.538744 5 H s + 7 -1.223413 1 C px 9 0.721290 1 C pz + 3 -0.264255 1 C px 8 -0.164945 1 C py + 5 0.155550 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.084206D-01 + MO Center= 2.9D-01, 1.1D+00, 7.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.567576 3 H s 9 -1.368294 1 C pz + 6 -1.118853 1 C s 7 -0.749062 1 C px + 24 -0.549159 5 H s 22 -0.512152 4 H s + 8 -0.478368 1 C py 5 -0.193052 1 C pz + 15 -0.171954 2 F s + + Vector 23 Occ=0.000000D+00 E= 7.363678D-01 + MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.746200 6 Cl s 34 -1.611830 6 Cl s + 26 -0.415485 6 Cl s 32 -0.305850 6 Cl py + 6 -0.292727 1 C s 36 0.282066 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.285686D-01 + MO Center= 1.2D-01, -7.9D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.902737 6 Cl pz 9 0.859037 1 C pz + 37 0.799145 6 Cl pz 7 0.363530 1 C px + 19 -0.354367 3 H s 5 -0.339916 1 C pz + 31 -0.339507 6 Cl px 20 -0.325676 3 H s + 32 -0.312296 6 Cl py 35 0.300339 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.380782D-01 + MO Center= 2.5D-01, -8.8D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.959283 6 Cl px 35 -0.861495 6 Cl px + 7 -0.686931 1 C px 33 -0.423282 6 Cl pz + 37 0.381221 6 Cl pz 3 0.298132 1 C px + 23 -0.296225 5 H s 27 -0.280179 6 Cl px + 9 0.267401 1 C pz 21 0.268596 4 H s + + Vector 26 Occ=0.000000D+00 E= 9.223352D-01 + MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.061202 6 Cl py 32 1.044776 6 Cl py + 34 -0.414962 6 Cl s 30 0.392632 6 Cl s + 35 0.374931 6 Cl px 31 -0.367998 6 Cl px + 37 0.358823 6 Cl pz 33 -0.352638 6 Cl pz + 8 -0.316776 1 C py 28 -0.297417 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.340484D-01 + MO Center= 3.1D-02, 1.3D-01, -1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.179362 1 C px 3 -0.614764 1 C px + 9 0.601841 1 C pz 35 -0.565856 6 Cl px + 31 0.532140 6 Cl px 23 0.462190 5 H s + 36 -0.419371 6 Cl py 32 0.373819 6 Cl py + 19 -0.278869 3 H s 5 -0.273665 1 C pz + + Vector 28 Occ=0.000000D+00 E= 9.355456D-01 + MO Center= -1.3D-01, 1.8D-01, 3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.202496 1 C pz 37 -0.632990 6 Cl pz + 5 -0.609796 1 C pz 33 0.595608 6 Cl pz + 7 -0.517033 1 C px 21 0.482962 4 H s + 35 0.325307 6 Cl px 31 -0.296654 6 Cl px + 3 0.280045 1 C px 19 -0.206722 3 H s + + + center of mass + -------------- + x = 0.24624154 y = 0.31271225 z = 0.49038572 + + moments of inertia (a.u.) + ------------------ + 892.552535039525 82.598540535018 -3.825248923610 + 82.598540535018 42.978880684468 -49.588312629422 + -3.825248923610 -49.588312629422 886.150552217424 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.35 1.99 0.44 1.45 1.11 1.36 + 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 + 3 H 1 0.67 0.51 0.16 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.794324 0.000000 7.618574 + 1 0 1 0 -0.216846 0.000000 11.802869 + 1 0 0 1 -1.492286 0.000000 15.495630 + + 2 2 0 0 -19.784485 0.000000 13.889753 + 2 1 1 0 1.720437 0.000000 -37.803647 + 2 1 0 1 -0.253713 0.000000 5.972069 + 2 0 2 0 -46.253484 0.000000 422.812486 + 2 0 1 1 -3.184946 0.000000 27.393230 + 2 0 0 2 -20.570360 0.000000 22.737287 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.364221 1.627007 -0.336675 0.027854 0.021380 0.054741 + 2 F -0.022586 5.291334 1.166362 0.011819 0.014208 0.023561 + 3 H 0.469178 2.140228 1.208810 -0.046025 -0.007397 -0.081630 + 4 H 0.648642 1.378035 -2.055931 -0.002600 -0.016880 0.004730 + 5 H -2.264886 0.977342 -0.369391 0.009396 -0.015418 -0.002217 + 6 Cl 0.656132 -2.945693 0.484408 -0.000444 0.004107 0.000816 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.63166560519244 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.37847938 1.42560492 -0.40661137 2.000 + 2 0.13138764 5.38535156 1.45587802 1.720 + 3 0.36916705 2.25193448 1.06988589 1.300 + 4 0.61441129 1.28090818 -2.14566693 1.300 + 5 -2.30870199 0.88380025 -0.46288948 1.300 + 6 0.69447340 -2.75934464 0.58698829 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.971 angstrom**2 + molecular volume = 66.906 angstrom**3 + G(cav/disp) = 1.400 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 98.6s Loading old vectors from job with title : @@ -44571,297 +44785,272 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.906D+04 #integrals = 1.701D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7175053217 4.07D-02 9.73D-03 96.9 - 2 -595.7176397804 1.23D-03 3.54D-04 97.0 - 3 -595.7176388598 1.10D-04 4.01D-05 97.1 - 4 -595.7176388728 1.58D-05 5.37D-06 97.2 - 5 -595.7176388615 2.06D-06 8.95D-07 97.2 - 6 -595.7176389706 7.90D-07 3.04D-07 97.3 + 1 -595.6262378690 2.38D-06 9.03D-07 98.7 + 2 -595.6262378674 4.58D-08 2.20D-08 98.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7176389706 - (electrostatic) solvation energy = 595.7176389706 (******** kcal/mol) + sol phase energy = -595.6262378674 + (electrostatic) solvation energy = 595.6262378674 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.717638970639 - One-electron energy = -1001.545536638011 - Two-electron energy = 318.416378133842 - Nuclear repulsion energy = 80.864495994634 - COSMO energy = 6.547023538897 + Total SCF energy = -595.626237867420 + One-electron energy = -1001.202070058755 + Two-electron energy = 318.576438853068 + Nuclear repulsion energy = 80.512342354450 + COSMO energy = 6.487050983815 - Time for solution = 0.5s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -103.9746 - 2 -26.0647 - 3 -11.2288 - 4 -10.3635 - 5 -7.8264 - 6 -7.8263 - 7 -7.8262 - 8 -1.4595 - 9 -0.9563 - 10 -0.9270 - 11 -0.6449 - 12 -0.6114 - 13 -0.5461 - 14 -0.5126 - 15 -0.4998 - 16 -0.3647 - 17 -0.3643 - 18 -0.3594 - 19 0.2444 - 20 0.3098 - 21 0.3589 - 22 0.3796 - 23 0.7391 - 24 0.8628 - 25 0.8655 - 26 0.8947 - 27 0.9423 - 28 0.9563 + 1 -104.0282 + 2 -25.8504 + 3 -11.2471 + 4 -10.4176 + 5 -7.8809 + 6 -7.8794 + 7 -7.8794 + 8 -1.2736 + 9 -1.0193 + 10 -0.9392 + 11 -0.6542 + 12 -0.6238 + 13 -0.4264 + 14 -0.4040 + 15 -0.4029 + 16 -0.3790 + 17 -0.3742 + 18 -0.3453 + 19 0.1093 + 20 0.3008 + 21 0.3458 + 22 0.4460 + 23 0.7329 + 24 0.8150 + 25 0.8254 + 26 0.9095 + 27 0.9340 + 28 0.9386 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.459540D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 + Vector 8 Occ=2.000000D+00 E=-1.273582D+00 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.788873 2 F s 10 -0.248262 2 F s - 11 0.237109 2 F s + 15 0.820296 2 F s 10 -0.251927 2 F s + 11 0.230336 2 F s - Vector 9 Occ=2.000000D+00 E=-9.562991D-01 - MO Center= 1.1D-01, -5.3D-01, 7.0D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-1.019257D+00 + MO Center= 1.6D-01, -6.5D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.418278 6 Cl s 34 0.415394 6 Cl s - 6 0.372753 1 C s 26 -0.348569 6 Cl s + 30 0.455133 6 Cl s 34 0.409469 6 Cl s + 26 -0.369643 6 Cl s 6 0.362234 1 C s - Vector 10 Occ=2.000000D+00 E=-9.269999D-01 - MO Center= 5.4D-02, -1.2D-01, 5.0D-02, r^2= 3.2D+00 + Vector 10 Occ=2.000000D+00 E=-9.391830D-01 + MO Center= 1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.456467 1 C s 34 -0.384409 6 Cl s - 30 -0.363270 6 Cl s 26 0.308052 6 Cl s - 15 -0.170720 2 F s 2 0.167804 1 C s - 1 -0.157361 1 C s + 6 0.508302 1 C s 34 -0.371347 6 Cl s + 30 -0.338159 6 Cl s 26 0.286430 6 Cl s + 2 0.194566 1 C s 1 -0.175149 1 C s - Vector 11 Occ=2.000000D+00 E=-6.448676D-01 - MO Center= -1.5D-01, 1.5D+00, 6.5D-02, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.541574D-01 + MO Center= -1.4D-01, 9.0D-01, -5.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.289364 1 C pz 9 0.219127 1 C pz - 19 0.199222 3 H s 17 -0.194081 2 F py - 18 0.180558 2 F pz 13 -0.171374 2 F py - 14 0.167559 2 F pz 3 0.163690 1 C px + 5 0.343468 1 C pz 9 0.257850 1 C pz + 19 0.255181 3 H s 3 0.187123 1 C px + 4 0.157321 1 C py - Vector 12 Occ=2.000000D+00 E=-6.113872D-01 - MO Center= -2.2D-01, 1.5D+00, -7.0D-02, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-6.237657D-01 + MO Center= -2.9D-01, 6.6D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.279295 2 F px 3 0.271711 1 C px - 7 0.256198 1 C px 12 0.255592 2 F px - 21 0.172390 4 H s 23 -0.169311 5 H s - 18 -0.166555 2 F pz 5 -0.162264 1 C pz - 9 -0.153243 1 C pz 14 -0.152394 2 F pz + 3 0.348861 1 C px 7 0.256190 1 C px + 21 0.234223 4 H s 23 -0.228183 5 H s + 5 -0.210511 1 C pz 22 0.163333 4 H s + 24 -0.161007 5 H s 9 -0.156164 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.461441D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-4.264385D-01 + MO Center= 2.4D-01, -5.7D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.387089 2 F pz 14 0.332366 2 F pz - 17 0.317261 2 F py 13 0.265026 2 F py - 4 -0.198071 1 C py 8 -0.177552 1 C py - 16 0.176412 2 F px 12 0.152529 2 F px + 32 0.463219 6 Cl py 36 0.437666 6 Cl py + 28 -0.220472 6 Cl py 8 -0.176370 1 C py + 17 0.166995 2 F py - Vector 14 Occ=2.000000D+00 E=-5.125573D-01 - MO Center= -2.2D-01, 2.0D+00, 7.6D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.040131D-01 + MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.446498 2 F px 12 0.381410 2 F px - 18 -0.250851 2 F pz 14 -0.214175 2 F pz - 3 -0.211059 1 C px 24 0.182632 5 H s - 22 -0.181184 4 H s 23 0.160113 5 H s - 21 -0.158361 4 H s + 33 0.504586 6 Cl pz 37 0.497348 6 Cl pz + 31 0.241313 6 Cl px 29 -0.237988 6 Cl pz + 35 0.237866 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.998318D-01 - MO Center= -9.6D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.028538D-01 + MO Center= 3.6D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.352541 2 F py 18 -0.303441 2 F pz - 13 0.293337 2 F py 14 -0.260481 2 F pz - 16 -0.219722 2 F px 5 0.212487 1 C pz - 19 0.194275 3 H s 12 -0.187407 2 F px + 31 0.507230 6 Cl px 35 0.499652 6 Cl px + 33 -0.254894 6 Cl pz 37 -0.251206 6 Cl pz + 27 -0.239051 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.646686D-01 - MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.789965D-01 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.564804 6 Cl pz 33 0.535507 6 Cl pz - 29 -0.256237 6 Cl pz + 16 0.554010 2 F px 12 0.444479 2 F px + 18 -0.307688 2 F pz 14 -0.247063 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.643441D-01 - MO Center= 3.1D-01, -1.7D+00, 1.5D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.742371D-01 + MO Center= 7.5D-02, 2.7D+00, 7.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.563307 6 Cl px 31 0.534577 6 Cl px - 27 -0.255730 6 Cl px + 18 0.482650 2 F pz 14 0.385817 2 F pz + 16 0.301308 2 F px 20 0.251252 3 H s + 17 -0.244804 2 F py 12 0.242245 2 F px + 13 -0.206024 2 F py 6 -0.198414 1 C s - Vector 18 Occ=2.000000D+00 E=-3.594038D-01 - MO Center= 3.0D-01, -1.6D+00, 1.6D-01, r^2= 1.8D+00 + Vector 18 Occ=2.000000D+00 E=-3.453026D-01 + MO Center= 1.1D-01, 2.0D+00, 6.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.574618 6 Cl py 32 0.547602 6 Cl py - 28 -0.261501 6 Cl py + 17 0.515750 2 F py 13 0.414839 2 F py + 36 -0.264832 6 Cl py 18 0.233071 2 F pz + 32 -0.228059 6 Cl py 6 0.197584 1 C s + 14 0.184079 2 F pz - Vector 19 Occ=0.000000D+00 E= 2.443585D-01 - MO Center= -1.9D-01, 1.4D+00, -4.7D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.093097D-01 + MO Center= -1.2D-01, 5.3D-01, -1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.726067 1 C py 20 0.473966 3 H s - 17 0.427853 2 F py 15 -0.398725 2 F s - 4 0.374262 1 C py 9 -0.282951 1 C pz - 7 -0.259379 1 C px 13 0.256832 2 F py - 18 0.157438 2 F pz + 8 0.724406 1 C py 4 0.409275 1 C py + 36 0.379982 6 Cl py 32 0.225844 6 Cl py + 7 -0.184392 1 C px 9 -0.153056 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.097702D-01 - MO Center= -2.5D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.008273D-01 + MO Center= -4.4D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.224887 1 C s 22 -1.252334 4 H s - 24 -1.230453 5 H s 20 -0.811788 3 H s - 8 -0.489282 1 C py 9 -0.212001 1 C pz - 1 -0.160559 1 C s + 6 2.092968 1 C s 24 -1.371927 5 H s + 22 -1.362518 4 H s 9 -0.538872 1 C pz + 7 -0.283562 1 C px 20 -0.277023 3 H s + 8 -0.222757 1 C py - Vector 21 Occ=0.000000D+00 E= 3.589292D-01 - MO Center= -3.8D-01, 7.4D-01, -5.1D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.457552D-01 + MO Center= -4.4D-01, 5.7D-01, -6.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.480816 5 H s 22 1.464592 4 H s - 7 -1.171465 1 C px 9 0.691376 1 C pz - 3 -0.273290 1 C px 5 0.161169 1 C pz - 8 -0.161563 1 C py + 22 1.552459 4 H s 24 -1.543457 5 H s + 7 -1.242698 1 C px 9 0.725271 1 C pz + 3 -0.259121 1 C px 8 -0.165736 1 C py + 5 0.151352 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.796471D-01 - MO Center= 2.5D-01, 9.6D-01, 6.1D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 4.459711D-01 + MO Center= 2.5D-01, 1.2D+00, 6.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.122826 3 H s 9 -1.297299 1 C pz - 7 -0.723826 1 C px 6 -0.686235 1 C s - 24 -0.683725 5 H s 22 -0.654851 4 H s - 8 -0.366526 1 C py 5 -0.232993 1 C pz - 15 0.184247 2 F s 17 -0.183037 2 F py + 20 2.641504 3 H s 9 -1.325133 1 C pz + 6 -1.257560 1 C s 7 -0.687048 1 C px + 8 -0.683081 1 C py 24 -0.474714 5 H s + 22 -0.447607 4 H s 15 -0.291402 2 F s + 17 0.258664 2 F py 5 -0.183555 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.391357D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 + Vector 23 Occ=0.000000D+00 E= 7.329455D-01 + MO Center= 4.5D-01, -1.7D+00, 3.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.747159 6 Cl s 34 -1.600413 6 Cl s - 26 -0.419546 6 Cl s 6 -0.348440 1 C s - 4 -0.243289 1 C py 32 -0.192170 6 Cl py - 36 0.190868 6 Cl py 8 0.179106 1 C py - 20 0.158955 3 H s + 30 1.730236 6 Cl s 34 -1.621762 6 Cl s + 26 -0.406124 6 Cl s 32 -0.367651 6 Cl py + 36 0.313959 6 Cl py 6 -0.258793 1 C s - Vector 24 Occ=0.000000D+00 E= 8.628268D-01 - MO Center= 1.6D-01, -1.2D+00, 8.6D-02, r^2= 3.2D+00 + Vector 24 Occ=0.000000D+00 E= 8.149824D-01 + MO Center= 1.8D-01, -8.4D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.108088 6 Cl pz 37 -1.017490 6 Cl pz - 9 -0.754624 1 C pz 29 -0.322584 6 Cl pz - 5 0.266539 1 C pz 20 0.263337 3 H s - 21 -0.261207 4 H s 19 0.252169 3 H s - 22 -0.183012 4 H s + 33 0.897859 6 Cl pz 37 -0.785235 6 Cl pz + 9 -0.704630 1 C pz 32 0.395425 6 Cl py + 36 -0.366493 6 Cl py 31 0.351599 6 Cl px + 19 0.341357 3 H s 8 -0.336101 1 C py + 5 0.304946 1 C pz 35 -0.304227 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.654731D-01 - MO Center= 2.6D-01, -1.2D+00, 9.4D-02, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.253934D-01 + MO Center= 2.7D-01, -9.2D-01, 2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.112887 6 Cl px 35 -1.024566 6 Cl px - 7 -0.636167 1 C px 27 -0.323747 6 Cl px - 23 -0.282943 5 H s 3 0.232870 1 C px - 32 0.213717 6 Cl py 24 -0.197619 5 H s - 36 -0.195275 6 Cl py 20 0.171103 3 H s + 31 0.969574 6 Cl px 35 -0.868077 6 Cl px + 7 -0.595798 1 C px 33 -0.452232 6 Cl pz + 37 0.407357 6 Cl pz 27 -0.282700 6 Cl px + 3 0.275389 1 C px 23 -0.272525 5 H s + 9 0.260417 1 C pz 21 0.255216 4 H s - Vector 26 Occ=0.000000D+00 E= 8.946899D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 9.094969D-01 + MO Center= 1.6D-01, -7.7D-01, 9.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.066663 6 Cl py 36 -0.955723 6 Cl py - 4 -0.408537 1 C py 28 -0.311355 6 Cl py - 6 -0.306945 1 C s 8 0.301112 1 C py - 31 -0.234968 6 Cl px 35 0.213373 6 Cl px - 19 0.168202 3 H s 23 0.152759 5 H s + 36 1.156507 6 Cl py 32 -0.989391 6 Cl py + 34 0.721795 6 Cl s 8 0.613840 1 C py + 30 -0.595848 6 Cl s 35 -0.376139 6 Cl px + 37 -0.377395 6 Cl pz 33 0.338073 6 Cl pz + 31 0.332932 6 Cl px 28 0.276518 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.422875D-01 - MO Center= -1.5D-01, 5.0D-01, -1.9D-01, r^2= 3.4D+00 + Vector 27 Occ=0.000000D+00 E= 9.340075D-01 + MO Center= 1.3D-02, 2.9D-01, 1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.174292 1 C pz 7 0.739707 1 C px - 5 -0.593501 1 C pz 33 0.469849 6 Cl pz - 37 -0.471724 6 Cl pz 19 -0.442224 3 H s - 3 -0.392564 1 C px 23 0.286636 5 H s - 31 0.264366 6 Cl px 35 -0.265421 6 Cl px + 7 1.217697 1 C px 3 -0.629399 1 C px + 35 -0.629494 6 Cl px 9 -0.544249 1 C pz + 31 0.545386 6 Cl px 23 0.446874 5 H s + 21 -0.392813 4 H s 37 0.298164 6 Cl pz + 5 0.287235 1 C pz 33 -0.259650 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.562832D-01 - MO Center= -7.1D-02, 7.2D-01, 4.2D-02, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.386344D-01 + MO Center= -1.1D-01, 4.5D-02, -1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.067227 1 C px 9 -0.696539 1 C pz - 3 -0.601877 1 C px 21 -0.464588 4 H s - 23 0.437983 5 H s 35 -0.426731 6 Cl px - 31 0.416749 6 Cl px 5 0.390464 1 C pz - 37 0.283720 6 Cl pz 33 -0.278192 6 Cl pz + 9 1.291266 1 C pz 37 -0.658807 6 Cl pz + 5 -0.639291 1 C pz 33 0.581552 6 Cl pz + 7 0.563528 1 C px 19 -0.405445 3 H s + 8 0.356873 1 C py 3 -0.292700 1 C px + 20 -0.280324 3 H s 36 -0.277888 6 Cl py center of mass -------------- - x = 0.13845446 y = 0.15384631 z = 0.27250684 + x = 0.30299502 y = 0.39687097 z = 0.60523515 moments of inertia (a.u.) ------------------ - 926.322354744710 107.272040192280 -0.514834938215 - 107.272040192280 30.080832451825 -15.493203818344 - -0.514834938215 -15.493203818344 935.214392016047 + 873.356251388479 68.764100573858 -7.230511950668 + 68.764100573858 53.506866664655 -68.034546728552 + -7.230511950668 -68.034546728552 856.785431739695 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.29 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.76 0.48 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 1 C 6 6.41 1.99 0.44 1.46 1.15 1.37 + 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 + 3 H 1 0.66 0.49 0.16 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.71 0.48 0.23 + 6 Cl 17 17.72 2.00 1.96 5.91 1.07 2.94 0.96 2.89 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -44870,19 +45059,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.555807 0.000000 4.250246 - 1 0 1 0 1.728908 0.000000 6.679588 - 1 0 0 1 -0.634576 0.000000 8.658044 + 1 1 0 0 -0.883202 0.000000 9.392537 + 1 0 1 0 -1.497582 0.000000 14.529577 + 1 0 0 1 -1.934600 0.000000 19.103364 - 2 2 0 0 -20.322407 0.000000 12.985022 - 2 1 1 0 2.616135 0.000000 -51.264135 - 2 1 0 1 -0.040612 0.000000 1.600540 - 2 0 2 0 -41.406719 0.000000 444.471422 - 2 0 1 1 -0.325570 0.000000 7.959509 - 2 0 0 2 -20.115747 0.000000 10.459445 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.609023 0.000000 15.057721 + 2 1 1 0 0.706170 0.000000 -29.868296 + 2 1 0 1 -0.472650 0.000000 9.720254 + 2 0 2 0 -48.133102 0.000000 410.142945 + 2 0 1 1 -5.445824 0.000000 38.802590 + 2 0 0 2 -21.280901 0.000000 31.888472 NWChem Gradients Module ----------------------- @@ -44899,42 +45085,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.328131 2.059656 -0.171580 0.012745 -0.055172 0.005077 - 2 F -0.320102 5.043911 0.591110 0.019296 0.044104 0.043873 - 3 H 0.654755 1.895749 1.456698 -0.028371 0.042933 -0.038429 - 4 H 0.703615 1.575948 -1.875432 -0.002121 -0.022323 -0.006274 - 5 H -2.170972 1.170377 -0.196308 -0.000413 -0.019864 -0.004592 - 6 Cl 0.583091 -3.277389 0.293093 -0.001137 0.010321 0.000345 + 1 C -0.378479 1.425605 -0.406611 0.021522 0.069836 0.054833 + 2 F 0.131388 5.385352 1.455878 0.003454 0.002922 0.006317 + 3 H 0.369167 2.251934 1.069886 -0.034444 -0.042080 -0.070311 + 4 H 0.614411 1.280908 -2.145667 -0.001799 -0.011855 0.006512 + 5 H -2.308702 0.883800 -0.462889 0.009599 -0.010965 0.000378 + 6 Cl 0.694473 -2.759345 0.586988 0.001667 -0.007857 0.002271 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71763897063852 - neb: running bead 4 + neb: finished bead 6 + neb: final energy -595.62623786742040 + neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.41265405 1.27251822 -0.49709711 2.000 + 2 0.29301251 5.46901946 1.75436998 1.720 + 3 0.26412100 2.34083451 0.91845696 1.300 + 4 0.58126682 1.17410116 -2.23795090 1.300 + 5 -2.35328405 0.78290769 -0.56285852 1.300 + 6 0.74979664 -2.57112659 0.72266249 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.635 angstrom**2 + molecular volume = 64.795 angstrom**3 + G(cav/disp) = 1.383 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -44943,31 +45155,861 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 99.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 99.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6348442125 2.94D-06 9.50D-07 99.0 + 2 -595.6348442128 2.12D-07 1.22D-07 99.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6348442128 + (electrostatic) solvation energy = 595.6348442128 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.634844212759 + One-electron energy = -1001.754908790572 + Two-electron energy = 318.828432544382 + Nuclear repulsion energy = 80.827562513604 + COSMO energy = 6.464069519826 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0484 + 2 -25.8221 + 3 -11.2362 + 4 -10.4384 + 5 -7.9018 + 6 -7.8998 + 7 -7.8997 + 8 -1.2499 + 9 -1.0394 + 10 -0.9333 + 11 -0.6376 + 12 -0.6193 + 13 -0.4398 + 14 -0.4177 + 15 -0.4168 + 16 -0.3574 + 17 -0.3551 + 18 -0.3362 + 19 0.1157 + 20 0.3044 + 21 0.3473 + 22 0.4774 + 23 0.7298 + 24 0.8097 + 25 0.8182 + 26 0.8896 + 27 0.9373 + 28 0.9428 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.249925D+00 + MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.823406 2 F s 10 -0.252405 2 F s + 11 0.229463 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.039389D+00 + MO Center= 2.1D-01, -7.4D-01, 1.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.483500 6 Cl s 34 0.423838 6 Cl s + 26 -0.390335 6 Cl s 6 0.335225 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.333227D-01 + MO Center= -5.6D-02, 1.2D-01, -8.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.550239 1 C s 34 -0.343037 6 Cl s + 30 -0.307722 6 Cl s 26 0.259207 6 Cl s + 2 0.196751 1 C s 1 -0.183539 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.376097D-01 + MO Center= -1.6D-01, 8.3D-01, -8.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.322574 1 C pz 9 0.257009 1 C pz + 19 0.251783 3 H s 4 0.190392 1 C py + 3 0.181789 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.193431D-01 + MO Center= -2.9D-01, 5.7D-01, -4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.340531 1 C px 7 0.251429 1 C px + 21 0.235437 4 H s 23 -0.221863 5 H s + 5 -0.215317 1 C pz 9 -0.167564 1 C pz + 22 0.161113 4 H s 24 -0.161346 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.397854D-01 + MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.476482 6 Cl py 36 0.435695 6 Cl py + 28 -0.226343 6 Cl py 8 -0.175837 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.176856D-01 + MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.497225 6 Cl pz 37 0.476159 6 Cl pz + 31 0.245407 6 Cl px 35 0.235155 6 Cl px + 29 -0.233052 6 Cl pz 32 0.161233 6 Cl py + 36 0.152730 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.167964D-01 + MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.509666 6 Cl px 35 0.487810 6 Cl px + 33 -0.269121 6 Cl pz 37 -0.258613 6 Cl pz + 27 -0.238707 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.574145D-01 + MO Center= 1.5D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.569824 2 F px 12 0.452740 2 F px + 18 -0.289854 2 F pz 14 -0.230616 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.551323D-01 + MO Center= 1.6D-01, 2.8D+00, 9.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.526560 2 F pz 14 0.415680 2 F pz + 16 0.293172 2 F px 12 0.232412 2 F px + 17 -0.205268 2 F py 13 -0.171063 2 F py + 20 0.168447 3 H s + + Vector 18 Occ=2.000000D+00 E=-3.362246D-01 + MO Center= 1.5D-01, 2.5D+00, 8.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.550198 2 F py 13 0.447097 2 F py + 6 0.284134 1 C s 20 -0.261731 3 H s + 18 0.210705 2 F pz 9 0.179683 1 C pz + 14 0.169672 2 F pz 36 -0.153125 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 1.156949D-01 + MO Center= -8.7D-02, 2.7D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.755079 1 C py 36 0.472955 6 Cl py + 4 0.373430 1 C py 6 -0.265828 1 C s + 32 0.251740 6 Cl py 34 0.222581 6 Cl s + 7 -0.213424 1 C px 9 -0.209999 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.044269D-01 + MO Center= -4.9D-01, 5.0D-01, -7.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.072475 1 C s 24 -1.398593 5 H s + 22 -1.354433 4 H s 9 -0.580242 1 C pz + 7 -0.324616 1 C px 20 -0.221918 3 H s + 8 -0.176934 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.472875D-01 + MO Center= -4.4D-01, 5.2D-01, -7.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.576356 4 H s 24 -1.541213 5 H s + 7 -1.263723 1 C px 9 0.736628 1 C pz + 3 -0.252993 1 C px 8 -0.162314 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.773770D-01 + MO Center= 1.8D-01, 1.2D+00, 5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.557276 3 H s 6 -1.235346 1 C s + 9 -1.227758 1 C pz 8 -0.830700 1 C py + 7 -0.603911 1 C px 24 -0.422125 5 H s + 22 -0.396322 4 H s 15 -0.329856 2 F s + 17 0.312821 2 F py 5 -0.183065 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.297533D-01 + MO Center= 5.0D-01, -1.7D+00, 4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.714365 6 Cl s 34 -1.634372 6 Cl s + 32 -0.405688 6 Cl py 26 -0.397209 6 Cl s + 36 0.323034 6 Cl py 6 -0.241547 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.096732D-01 + MO Center= 2.3D-01, -8.8D-01, 2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.927410 6 Cl pz 37 -0.811879 6 Cl pz + 9 -0.558457 1 C pz 32 0.464285 6 Cl py + 36 -0.440958 6 Cl py 8 -0.343153 1 C py + 19 0.313306 3 H s 31 0.296011 6 Cl px + 29 -0.270696 6 Cl pz 5 0.268684 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.182006D-01 + MO Center= 3.1D-01, -9.7D-01, 2.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.011746 6 Cl px 35 -0.909965 6 Cl px + 7 -0.490724 1 C px 33 -0.425864 6 Cl pz + 37 0.389444 6 Cl pz 27 -0.294058 6 Cl px + 23 -0.248590 5 H s 3 0.236338 1 C px + 21 0.220239 4 H s 32 0.212001 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.895708D-01 + MO Center= 1.2D-01, -5.8D-01, 9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.154826 6 Cl py 34 0.912505 6 Cl s + 32 -0.883638 6 Cl py 8 0.796892 1 C py + 30 -0.687561 6 Cl s 37 -0.495079 6 Cl pz + 35 -0.435753 6 Cl px 33 0.403523 6 Cl pz + 31 0.353381 6 Cl px 4 -0.349403 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.372603D-01 + MO Center= -1.0D-01, 3.1D-01, 2.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.040129 1 C px 9 -0.950840 1 C pz + 3 -0.524253 1 C px 35 -0.506942 6 Cl px + 5 0.489800 1 C pz 21 -0.480122 4 H s + 37 0.460892 6 Cl pz 31 0.400341 6 Cl px + 23 0.373517 5 H s 33 -0.375070 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.428448D-01 + MO Center= -5.1D-02, 1.2D-01, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.041103 1 C pz 7 0.915033 1 C px + 8 0.550069 1 C py 5 -0.527336 1 C pz + 37 -0.495719 6 Cl pz 3 -0.471217 1 C px + 19 -0.407610 3 H s 33 0.404306 6 Cl pz + 35 -0.405207 6 Cl px 23 0.354507 5 H s + + + center of mass + -------------- + x = 0.36692977 y = 0.48694911 z = 0.73544164 + + moments of inertia (a.u.) + ------------------ + 858.618486567164 56.143180497294 -12.826455066876 + 56.143180497294 68.639940528018 -84.086128713290 + -12.826455066876 -84.086128713290 830.052968558207 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.50 1.99 0.42 1.48 1.19 1.42 + 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 + 3 H 1 0.66 0.47 0.19 + 4 H 1 0.71 0.48 0.23 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.59 2.00 1.96 5.91 1.08 2.95 0.94 2.76 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.968504 0.000000 11.399835 + 1 0 1 0 -2.389096 0.000000 17.444976 + 1 0 0 1 -2.306014 0.000000 23.209657 + + 2 2 0 0 -19.609796 0.000000 17.297299 + 2 1 1 0 -0.307477 0.000000 -22.042889 + 2 1 0 1 -0.817427 0.000000 15.334998 + 2 0 2 0 -48.789705 0.000000 398.760108 + 2 0 1 1 -7.409271 0.000000 50.051505 + 2 0 0 2 -22.208978 0.000000 44.229855 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.412654 1.272518 -0.497097 0.124855 0.053552 0.010828 + 2 F 0.293013 5.469019 1.754370 -0.000460 0.003867 0.000704 + 3 H 0.264121 2.340835 0.918457 -0.019971 -0.050272 -0.046918 + 4 H 0.581267 1.174101 -2.237951 -0.036929 -0.000003 0.017164 + 5 H -2.353284 0.782908 -0.562859 0.010698 -0.006510 0.002638 + 6 Cl 0.749797 -2.571127 0.722662 -0.078192 -0.000635 0.015583 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.63484421275939 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35121019 1.84264036 -0.26510127 2.000 - 2 -0.16915135 5.16061334 0.88083813 1.720 - 3 0.57323822 2.00795649 1.35150302 1.300 - 4 0.67406655 1.47959316 -1.97945221 1.300 - 5 -2.23027741 1.07637742 -0.29105913 1.300 - 6 0.62559069 -3.09892934 0.40085241 2.050 + 1 -0.42219858 1.11297740 -0.55639327 2.000 + 2 0.46031239 5.55551196 2.06080203 1.720 + 3 0.15958854 2.41292084 0.76293229 1.300 + 4 0.52842158 1.08101930 -2.33139078 1.300 + 5 -2.39149019 0.68028289 -0.66568631 1.300 + 6 0.78762348 -2.37445815 0.82731877 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 404 ) 404 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 89.970 angstrom**2 - molecular volume = 55.523 angstrom**3 - G(cav/disp) = 1.310 kcal/mol + 1 ( 18, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 103.804 angstrom**2 + molecular volume = 64.098 angstrom**3 + G(cav/disp) = 1.379 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 99.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 99.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6454660726 1.47D-06 6.28D-07 99.4 + 2 -595.6454660728 8.07D-08 2.89D-08 99.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6454660728 + (electrostatic) solvation energy = 595.6454660728 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.645466072804 + One-electron energy = -1002.906012334705 + Two-electron energy = 319.323846944692 + Nuclear repulsion energy = 81.477416715206 + COSMO energy = 6.459282602004 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0660 + 2 -25.8125 + 3 -11.2271 + 4 -10.4570 + 5 -7.9206 + 6 -7.9179 + 7 -7.9179 + 8 -1.2394 + 9 -1.0629 + 10 -0.9252 + 11 -0.6233 + 12 -0.6110 + 13 -0.4625 + 14 -0.4292 + 15 -0.4273 + 16 -0.3491 + 17 -0.3484 + 18 -0.3318 + 19 0.1363 + 20 0.3052 + 21 0.3446 + 22 0.4854 + 23 0.7288 + 24 0.8067 + 25 0.8124 + 26 0.8735 + 27 0.9418 + 28 0.9500 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.239439D+00 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.825714 2 F s 10 -0.252876 2 F s + 11 0.229630 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.062946D+00 + MO Center= 2.3D-01, -7.4D-01, 2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.497260 6 Cl s 34 0.418270 6 Cl s + 26 -0.398299 6 Cl s 6 0.326679 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.251685D-01 + MO Center= -7.9D-02, 1.5D-01, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572520 1 C s 34 -0.335564 6 Cl s + 30 -0.296791 6 Cl s 26 0.247720 6 Cl s + 2 0.190589 1 C s 1 -0.185291 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.232945D-01 + MO Center= -1.5D-01, 7.4D-01, -1.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.310712 1 C pz 9 0.256618 1 C pz + 19 0.247438 3 H s 4 0.212263 1 C py + 8 0.174776 1 C py 3 0.153686 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.109710D-01 + MO Center= -3.1D-01, 4.7D-01, -4.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.337545 1 C px 7 0.263419 1 C px + 21 0.224810 4 H s 23 -0.221129 5 H s + 5 -0.198408 1 C pz 22 0.162060 4 H s + 24 -0.162052 5 H s 9 -0.155985 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.625395D-01 + MO Center= 2.6D-01, -7.7D-01, 2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.457971 6 Cl py 36 0.388950 6 Cl py + 28 -0.216765 6 Cl py 8 -0.190825 1 C py + 4 -0.169760 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.291515D-01 + MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.472379 6 Cl pz 37 0.439668 6 Cl pz + 31 0.256531 6 Cl px 35 0.239207 6 Cl px + 32 0.224588 6 Cl py 29 -0.219999 6 Cl pz + 36 0.209485 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.273460D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.500301 6 Cl px 35 0.466853 6 Cl px + 33 -0.296718 6 Cl pz 37 -0.276135 6 Cl pz + 27 -0.232834 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.490750D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.587457 2 F px 12 0.465788 2 F px + 18 -0.260419 2 F pz 14 -0.206741 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.483571D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.536194 2 F pz 14 0.423836 2 F pz + 16 0.258647 2 F px 17 -0.244423 2 F py + 12 0.204688 2 F px 13 -0.197011 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.318312D-01 + MO Center= 2.2D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.543393 2 F py 13 0.443319 2 F py + 20 -0.329188 3 H s 6 0.311902 1 C s + 18 0.228292 2 F pz 14 0.186689 2 F pz + 9 0.181727 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.363353D-01 + MO Center= -3.2D-02, 3.9D-02, -7.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.771704 1 C py 36 0.576565 6 Cl py + 6 -0.504067 1 C s 4 0.335492 1 C py + 34 0.334394 6 Cl s 9 -0.273630 1 C pz + 32 0.268902 6 Cl py 7 -0.258254 1 C px + 37 -0.224675 6 Cl pz 35 -0.195578 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.051945D-01 + MO Center= -5.3D-01, 4.5D-01, -7.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.030169 1 C s 24 -1.416964 5 H s + 22 -1.338018 4 H s 9 -0.634014 1 C pz + 7 -0.392001 1 C px 20 -0.187111 3 H s + 30 0.159419 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.445736D-01 + MO Center= -4.4D-01, 4.7D-01, -8.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.577399 4 H s 24 -1.490587 5 H s + 7 -1.246429 1 C px 9 0.742558 1 C pz + 3 -0.246633 1 C px 8 -0.169152 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.854065D-01 + MO Center= 1.1D-01, 1.2D+00, 4.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.392190 3 H s 6 -1.157420 1 C s + 9 -1.089329 1 C pz 8 -0.916861 1 C py + 7 -0.501209 1 C px 24 -0.367111 5 H s + 22 -0.359541 4 H s 15 -0.298054 2 F s + 17 0.298201 2 F py 5 -0.181894 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.288436D-01 + MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.696180 6 Cl s 34 -1.658226 6 Cl s + 32 -0.435788 6 Cl py 26 -0.386605 6 Cl s + 36 0.313908 6 Cl py 6 -0.205432 1 C s + 8 -0.191029 1 C py 33 0.183800 6 Cl pz + 31 0.156611 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 8.067432D-01 + MO Center= 3.0D-01, -9.2D-01, 3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.901192 6 Cl pz 37 -0.791433 6 Cl pz + 32 0.573811 6 Cl py 36 -0.559553 6 Cl py + 9 -0.373095 1 C pz 31 0.336308 6 Cl px + 8 -0.329204 1 C py 35 -0.286863 6 Cl px + 19 0.284401 3 H s 29 -0.261844 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.123511D-01 + MO Center= 3.4D-01, -9.7D-01, 3.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.015890 6 Cl px 35 -0.922471 6 Cl px + 33 -0.487438 6 Cl pz 37 0.447063 6 Cl pz + 7 -0.368324 1 C px 27 -0.294110 6 Cl px + 23 -0.222234 5 H s 21 0.213860 4 H s + 3 0.205934 1 C px 9 0.182632 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.734697D-01 + MO Center= 1.5D-01, -5.8D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.185201 6 Cl py 34 1.137451 6 Cl s + 8 0.933601 1 C py 32 -0.811311 6 Cl py + 30 -0.788598 6 Cl s 37 -0.631361 6 Cl pz + 35 -0.522866 6 Cl px 33 0.470470 6 Cl pz + 31 0.383659 6 Cl px 4 -0.364527 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.418083D-01 + MO Center= -6.1D-02, 3.4D-01, -3.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.235923 1 C px 9 -0.716508 1 C pz + 3 -0.637136 1 C px 35 -0.568222 6 Cl px + 23 0.455883 5 H s 21 -0.453578 4 H s + 31 0.406720 6 Cl px 5 0.366111 1 C pz + 37 0.345487 6 Cl pz 33 -0.251306 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.499545D-01 + MO Center= -1.4D-01, 1.2D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.244715 1 C pz 8 0.651075 1 C py + 7 0.647235 1 C px 5 -0.621961 1 C pz + 37 -0.514867 6 Cl pz 19 -0.448737 3 H s + 36 -0.432972 6 Cl py 33 0.370178 6 Cl pz + 3 -0.332498 1 C px 32 0.314111 6 Cl py + + + center of mass + -------------- + x = 0.42765594 y = 0.58089522 z = 0.85741933 + + moments of inertia (a.u.) + ------------------ + 846.738997842517 40.267452815593 -18.815275049320 + 40.267452815593 85.436176407815 -105.880686376315 + -18.815275049320 -105.880686376315 803.924559696114 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.61 1.99 0.39 1.50 1.22 1.51 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.67 0.46 0.21 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.44 2.00 1.96 5.91 1.10 2.96 0.91 2.61 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.039890 0.000000 13.295739 + 1 0 1 0 -3.131781 0.000000 20.485907 + 1 0 0 1 -2.556472 0.000000 27.039133 + + 2 2 0 0 -19.668447 0.000000 19.546383 + 2 1 1 0 -1.397554 0.000000 -12.267570 + 2 1 0 1 -1.175362 0.000000 21.506212 + 2 0 2 0 -49.001248 0.000000 388.506181 + 2 0 1 1 -9.276900 0.000000 64.796161 + 2 0 0 2 -23.271645 0.000000 58.175931 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.422199 1.112977 -0.556393 0.007369 0.060301 0.020371 + 2 F 0.460312 5.555512 2.060802 -0.002968 0.005250 -0.001014 + 3 H 0.159589 2.412921 0.762932 -0.009955 -0.042803 -0.029365 + 4 H 0.528422 1.081019 -2.331391 -0.000984 -0.003906 0.005265 + 5 H -2.391490 0.680283 -0.665686 0.003957 -0.004822 0.001660 + 6 Cl 0.787623 -2.374458 0.827319 0.002582 -0.014018 0.003082 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.64546607280386 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.45763921 0.99912522 -0.63617211 2.000 + 2 0.62133041 5.64223011 2.36509175 1.720 + 3 0.06053633 2.47176730 0.61073111 1.300 + 4 0.49330470 0.95920440 -2.42339740 1.300 + 5 -2.43304683 0.57671474 -0.76824633 1.300 + 6 0.83777127 -2.18078882 0.94957460 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 105.282 angstrom**2 + molecular volume = 64.800 angstrom**3 + G(cav/disp) = 1.386 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -45025,286 +46067,274 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6671058028 1.94D-02 5.93D-03 97.9 - 2 -595.6671378237 3.57D-04 2.00D-04 97.9 - 3 -595.6671373914 5.12D-05 2.26D-05 98.0 - 4 -595.6671373415 5.01D-06 1.83D-06 98.1 - 5 -595.6671372461 6.42D-07 3.38D-07 98.2 + 1 -595.6511572102 7.03D-07 3.18D-07 99.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6671372461 - (electrostatic) solvation energy = 595.6671372461 (******** kcal/mol) + sol phase energy = -595.6511572102 + (electrostatic) solvation energy = 595.6511572102 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.667137246064 - One-electron energy = -1000.647287475338 - Two-electron energy = 318.157555882151 - Nuclear repulsion energy = 80.305991643166 - COSMO energy = 6.516602703957 + Total SCF energy = -595.651157210178 + One-electron energy = -1003.311143049087 + Two-electron energy = 319.451589672551 + Nuclear repulsion energy = 81.707362669843 + COSMO energy = 6.501033496515 - Time for solution = 0.4s + Time for solution = 0.0s Final eigenvalues ----------------- 1 - 1 -103.9816 - 2 -25.9999 - 3 -11.2426 - 4 -10.3706 - 5 -7.8335 - 6 -7.8331 - 7 -7.8331 - 8 -1.3909 - 9 -0.9706 - 10 -0.9298 - 11 -0.6480 - 12 -0.6062 - 13 -0.4851 - 14 -0.4849 - 15 -0.4577 - 16 -0.3700 - 17 -0.3695 - 18 -0.3591 - 19 0.1681 - 20 0.3056 - 21 0.3532 - 22 0.3828 - 23 0.7403 - 24 0.8502 - 25 0.8549 - 26 0.9170 - 27 0.9401 - 28 0.9462 + 1 -104.0757 + 2 -25.8102 + 3 -11.2266 + 4 -10.4680 + 5 -7.9317 + 6 -7.9285 + 7 -7.9285 + 8 -1.2360 + 9 -1.0810 + 10 -0.9197 + 11 -0.6151 + 12 -0.6092 + 13 -0.4803 + 14 -0.4350 + 15 -0.4335 + 16 -0.3468 + 17 -0.3466 + 18 -0.3316 + 19 0.1524 + 20 0.3055 + 21 0.3419 + 22 0.4535 + 23 0.7281 + 24 0.8065 + 25 0.8089 + 26 0.8648 + 27 0.9451 + 28 0.9561 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.390928D+00 - MO Center= -9.0D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.235975D+00 + MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.802679 2 F s 10 -0.250630 2 F s - 11 0.237524 2 F s + 15 0.828937 2 F s 10 -0.253324 2 F s + 11 0.229590 2 F s - Vector 9 Occ=2.000000D+00 E=-9.705899D-01 - MO Center= 8.7D-02, -3.6D-01, 5.5D-02, r^2= 2.6D+00 + Vector 9 Occ=2.000000D+00 E=-1.080951D+00 + MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.403602 1 C s 30 0.395312 6 Cl s - 34 0.381338 6 Cl s 26 -0.326915 6 Cl s - 2 0.157768 1 C s + 30 0.501365 6 Cl s 34 0.407844 6 Cl s + 26 -0.399507 6 Cl s 6 0.326022 1 C s - Vector 10 Occ=2.000000D+00 E=-9.297963D-01 - MO Center= 8.7D-02, -3.2D-01, 6.0D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.196848D-01 + MO Center= -9.5D-02, 1.4D-01, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.435004 1 C s 34 -0.417191 6 Cl s - 30 -0.389913 6 Cl s 26 0.331388 6 Cl s - 2 0.167873 1 C s 1 -0.152370 1 C s + 6 0.579693 1 C s 34 -0.339241 6 Cl s + 30 -0.296403 6 Cl s 26 0.245795 6 Cl s + 1 -0.184450 1 C s 2 0.185227 1 C s - Vector 11 Occ=2.000000D+00 E=-6.479797D-01 - MO Center= -1.2D-01, 1.2D+00, 2.3D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.151487D-01 + MO Center= -1.8D-01, 6.6D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.333786 1 C pz 19 0.240562 3 H s - 9 0.236722 1 C pz 3 0.185345 1 C px - 17 -0.162321 2 F py + 5 0.280397 1 C pz 19 0.242012 3 H s + 9 0.237784 1 C pz 4 0.230397 1 C py + 8 0.197145 1 C py 3 0.158718 1 C px - Vector 12 Occ=2.000000D+00 E=-6.061547D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.091951D-01 + MO Center= -2.9D-01, 3.9D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.335549 1 C px 7 0.265621 1 C px - 21 0.221345 4 H s 23 -0.219396 5 H s - 5 -0.197445 1 C pz 22 0.159422 4 H s - 24 -0.157567 5 H s 9 -0.156323 1 C pz + 3 0.325178 1 C px 7 0.261249 1 C px + 21 0.225776 4 H s 5 -0.209241 1 C pz + 23 -0.209004 5 H s 9 -0.170276 1 C pz + 22 0.162088 4 H s 24 -0.152244 5 H s - Vector 13 Occ=2.000000D+00 E=-4.850929D-01 - MO Center= -9.5D-02, 2.5D+00, 4.2D-01, r^2= 9.2D-01 + Vector 13 Occ=2.000000D+00 E=-4.802659D-01 + MO Center= 2.5D-01, -6.8D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.474407 2 F pz 14 0.402520 2 F pz - 16 0.347718 2 F px 12 0.294999 2 F px - 6 -0.157007 1 C s + 32 0.427024 6 Cl py 36 0.338955 6 Cl py + 28 -0.201454 6 Cl py 8 -0.198891 1 C py + 33 -0.187976 6 Cl pz 4 -0.184557 1 C py + 31 -0.158561 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.849086D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 + Vector 14 Occ=2.000000D+00 E=-4.350304D-01 + MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.486963 2 F px 12 0.412641 2 F px - 18 -0.352797 2 F pz 14 -0.299018 2 F pz + 33 0.450820 6 Cl pz 37 0.413898 6 Cl pz + 32 0.289698 6 Cl py 36 0.266389 6 Cl py + 31 0.230692 6 Cl px 35 0.211879 6 Cl px + 29 -0.209129 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.577124D-01 - MO Center= -4.9D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-4.335192D-01 + MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.493751 2 F py 13 0.410615 2 F py - 8 -0.195269 1 C py 32 0.160524 6 Cl py + 31 0.501993 6 Cl px 35 0.462013 6 Cl px + 33 -0.293821 6 Cl pz 37 -0.270031 6 Cl pz + 27 -0.232752 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.699827D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.468372D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.540833 6 Cl pz 33 0.517007 6 Cl pz - 29 -0.246936 6 Cl pz 35 0.207238 6 Cl px - 31 0.197941 6 Cl px + 16 0.522613 2 F px 12 0.414317 2 F px + 18 -0.362776 2 F pz 14 -0.287546 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.695270D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.466033D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.536872 6 Cl px 31 0.513969 6 Cl px - 27 -0.245383 6 Cl px 37 -0.207947 6 Cl pz - 33 -0.199068 6 Cl pz + 18 0.435611 2 F pz 16 0.364352 2 F px + 14 0.344964 2 F pz 17 -0.305305 2 F py + 12 0.288763 2 F px 13 -0.242830 2 F py - Vector 18 Occ=2.000000D+00 E=-3.590685D-01 - MO Center= 2.9D-01, -1.1D+00, 2.4D-01, r^2= 3.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.316063D-01 + MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.556341 6 Cl py 32 0.521430 6 Cl py - 28 -0.249401 6 Cl py 17 -0.208508 2 F py - 13 -0.165612 2 F py + 17 0.516587 2 F py 13 0.418403 2 F py + 20 -0.341031 3 H s 6 0.301816 1 C s + 18 0.286182 2 F pz 14 0.232324 2 F pz + 8 0.163450 1 C py 9 0.162906 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.681488D-01 - MO Center= -1.9D-01, 1.3D+00, -7.2D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.523738D-01 + MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.654721 1 C py 4 0.415815 1 C py - 17 0.346398 2 F py 15 -0.249138 2 F s - 13 0.226917 2 F py 6 0.181179 1 C s - 7 -0.177078 1 C px 18 0.173573 2 F pz - 36 0.163007 6 Cl py 9 -0.156857 1 C pz + 8 0.761907 1 C py 6 -0.691169 1 C s + 36 0.628103 6 Cl py 34 0.426947 6 Cl s + 9 -0.349224 1 C pz 37 -0.310604 6 Cl pz + 4 0.304320 1 C py 7 -0.294550 1 C px + 32 0.264984 6 Cl py 35 -0.253696 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.056300D-01 - MO Center= -3.2D-01, 6.8D-01, -4.7D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 3.054908D-01 + MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.185435 1 C s 22 -1.288670 4 H s - 24 -1.265769 5 H s 20 -0.657579 3 H s - 8 -0.414049 1 C py 9 -0.294683 1 C pz - 1 -0.155062 1 C s + 6 2.011856 1 C s 24 -1.384069 5 H s + 22 -1.346543 4 H s 9 -0.658107 1 C pz + 7 -0.383811 1 C px 20 -0.219715 3 H s + 30 0.172659 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.531813D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.419159D-01 + MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.502062 4 H s 24 -1.506863 5 H s - 7 -1.192377 1 C px 9 0.712515 1 C pz - 3 -0.267711 1 C px 8 -0.162590 1 C py - 5 0.158903 1 C pz + 22 1.540029 4 H s 24 -1.504388 5 H s + 7 -1.255831 1 C px 9 0.725084 1 C pz + 3 -0.246253 1 C px 8 -0.161390 1 C py - Vector 22 Occ=0.000000D+00 E= 3.827702D-01 - MO Center= 2.7D-01, 1.0D+00, 6.6D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 4.534818D-01 + MO Center= 3.5D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.337194 3 H s 9 -1.355725 1 C pz - 6 -0.820143 1 C s 7 -0.766964 1 C px - 24 -0.653965 5 H s 22 -0.609641 4 H s - 8 -0.344763 1 C py 5 -0.214383 1 C pz + 20 2.174359 3 H s 6 -0.986097 1 C s + 9 -0.963968 1 C pz 8 -0.935502 1 C py + 7 -0.430299 1 C px 24 -0.370153 5 H s + 22 -0.356776 4 H s 17 0.244619 2 F py + 15 -0.228478 2 F s 4 -0.175126 1 C py - Vector 23 Occ=0.000000D+00 E= 7.403328D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.280519D-01 + MO Center= 5.6D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751582 6 Cl s 34 -1.604895 6 Cl s - 26 -0.420005 6 Cl s 6 -0.315308 1 C s - 32 -0.251330 6 Cl py 36 0.244146 6 Cl py - 4 -0.188592 1 C py + 30 1.694561 6 Cl s 34 -1.693407 6 Cl s + 32 -0.429002 6 Cl py 26 -0.381523 6 Cl s + 36 0.278937 6 Cl py 33 0.222080 6 Cl pz + 8 -0.213584 1 C py 31 0.177958 6 Cl px + 6 -0.157028 1 C s - Vector 24 Occ=0.000000D+00 E= 8.501664D-01 - MO Center= 1.1D-01, -9.0D-01, 4.3D-02, r^2= 3.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.065035D-01 + MO Center= 3.6D-01, -9.3D-01, 4.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.992016 6 Cl pz 37 -0.896895 6 Cl pz - 9 -0.875317 1 C pz 5 0.330392 1 C pz - 20 0.331266 3 H s 19 0.325160 3 H s - 7 -0.293303 1 C px 29 -0.289748 6 Cl pz - 31 0.245412 6 Cl px 32 0.229170 6 Cl py + 33 0.895810 6 Cl pz 37 -0.801946 6 Cl pz + 32 0.652583 6 Cl py 36 -0.630019 6 Cl py + 31 0.316441 6 Cl px 35 -0.275603 6 Cl px + 8 -0.259565 1 C py 9 -0.258634 1 C pz + 29 -0.259047 6 Cl pz 19 0.248090 3 H s - Vector 25 Occ=0.000000D+00 E= 8.548636D-01 - MO Center= 2.5D-01, -9.9D-01, 1.4D-01, r^2= 3.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.089072D-01 + MO Center= 3.7D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.021782 6 Cl px 35 -0.928523 6 Cl px - 7 -0.695553 1 C px 33 -0.312439 6 Cl pz - 23 -0.302599 5 H s 27 -0.298038 6 Cl px - 3 0.287856 1 C px 37 0.283980 6 Cl pz - 21 0.234826 4 H s 24 -0.197754 5 H s + 31 1.031595 6 Cl px 35 -0.946757 6 Cl px + 33 -0.492599 6 Cl pz 37 0.454100 6 Cl pz + 7 -0.299332 1 C px 27 -0.297783 6 Cl px + 23 -0.210702 5 H s 21 0.195522 4 H s + 3 0.182980 1 C px 32 0.178049 6 Cl py - Vector 26 Occ=0.000000D+00 E= 9.169981D-01 - MO Center= 2.4D-01, -1.1D+00, 1.5D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.647880D-01 + MO Center= 2.1D-01, -6.3D-01, 2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.052480 6 Cl py 36 -0.979557 6 Cl py - 31 -0.326509 6 Cl px 35 0.310744 6 Cl px - 33 -0.306601 6 Cl pz 28 -0.304337 6 Cl py - 37 0.294926 6 Cl pz 6 -0.274696 1 C s - 19 0.251265 3 H s 4 -0.243913 1 C py + 34 1.277921 6 Cl s 36 1.224114 6 Cl py + 8 0.914244 1 C py 30 -0.844804 6 Cl s + 32 -0.802165 6 Cl py 37 -0.735591 6 Cl pz + 35 -0.569044 6 Cl px 33 0.511817 6 Cl pz + 31 0.389129 6 Cl px 9 -0.367079 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.401497D-01 - MO Center= -9.2D-02, 1.7D-01, -2.0D-01, r^2= 3.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.451338D-01 + MO Center= -8.2D-02, 3.5D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.068440 1 C pz 7 0.797295 1 C px - 5 -0.525464 1 C pz 37 -0.484946 6 Cl pz - 33 0.473569 6 Cl pz 36 -0.439281 6 Cl py - 3 -0.419180 1 C px 32 0.417943 6 Cl py - 19 -0.355424 3 H s 23 0.336066 5 H s + 7 1.268087 1 C px 9 -0.713722 1 C pz + 3 -0.653599 1 C px 35 -0.569164 6 Cl px + 23 0.465104 5 H s 21 -0.461287 4 H s + 31 0.373933 6 Cl px 5 0.368305 1 C pz + 37 0.322550 6 Cl pz 33 -0.213913 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.461554D-01 - MO Center= -5.1D-02, 4.3D-01, 4.9D-02, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.560954D-01 + MO Center= -1.8D-01, 1.4D-01, -3.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.981395 1 C px 9 -0.777505 1 C pz - 3 -0.544018 1 C px 35 -0.505663 6 Cl px - 31 0.485353 6 Cl px 21 -0.455431 4 H s - 5 0.421332 1 C pz 37 0.390069 6 Cl pz - 23 0.381688 5 H s 33 -0.377178 6 Cl pz + 9 1.219461 1 C pz 8 0.792514 1 C py + 5 -0.617196 1 C pz 7 0.591239 1 C px + 19 -0.480219 3 H s 37 -0.475888 6 Cl pz + 36 -0.428011 6 Cl py 4 -0.370448 1 C py + 33 0.305823 6 Cl pz 3 -0.302556 1 C px center of mass -------------- - x = 0.19506093 y = 0.23754969 z = 0.38620333 + x = 0.48868309 y = 0.68070333 z = 0.98423835 moments of inertia (a.u.) ------------------ - 902.858366090250 95.593791853290 -1.948734926804 - 95.593791853290 35.674028933280 -30.197928022841 - -1.948734926804 -30.197928022841 904.957237100036 + 841.262133819963 26.508657876928 -26.763537939729 + 26.508657876928 106.844829463361 -125.990589130878 + -26.763537939729 -125.990589130878 782.677417521387 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.42 1.46 1.09 1.37 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.52 0.18 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 + 1 C 6 6.67 1.99 0.38 1.52 1.23 1.56 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.70 0.45 0.25 + 4 H 1 0.72 0.47 0.24 + 5 H 1 0.72 0.47 0.25 + 6 Cl 17 17.34 2.00 1.96 5.91 1.10 2.97 0.90 2.51 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -45313,19 +46343,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.681875 0.000000 6.022446 - 1 0 1 0 0.943359 0.000000 9.383491 - 1 0 0 1 -1.027270 0.000000 12.232418 + 1 1 0 0 -1.154063 0.000000 15.209044 + 1 0 1 0 -3.630585 0.000000 23.709099 + 1 0 0 1 -2.862303 0.000000 31.030649 - 2 2 0 0 -20.075394 0.000000 13.407889 - 2 1 1 0 2.366577 0.000000 -44.948728 - 2 1 0 1 -0.121196 0.000000 3.570358 - 2 0 2 0 -43.288128 0.000000 430.696157 - 2 0 1 1 -1.279615 0.000000 16.334127 - 2 0 0 2 -20.206120 0.000000 15.965666 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.770862 0.000000 22.829428 + 2 1 1 0 -2.375129 0.000000 -3.031631 + 2 1 0 1 -1.635696 0.000000 29.206980 + 2 0 2 0 -49.572360 0.000000 380.713937 + 2 0 1 1 -11.110206 0.000000 79.823857 + 2 0 0 2 -24.468466 0.000000 74.936033 NWChem Gradients Module ----------------------- @@ -45342,42 +46369,219 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.351210 1.842640 -0.265101 0.017119 -0.039879 0.021251 - 2 F -0.169151 5.160613 0.880838 0.019722 0.035759 0.042496 - 3 H 0.573238 2.007956 1.351503 -0.037812 0.032346 -0.057598 - 4 H 0.674067 1.479593 -1.979452 -0.001002 -0.019994 -0.001992 - 5 H -2.230277 1.076377 -0.291059 0.003296 -0.019198 -0.004638 - 6 Cl 0.625591 -3.098929 0.400852 -0.001323 0.010965 0.000481 + 1 C -0.457639 0.999125 -0.636172 0.000122 0.027822 0.006439 + 2 F 0.621330 5.642230 2.365092 0.000189 0.008539 0.002677 + 3 H 0.060536 2.471767 0.610731 -0.004000 -0.023298 -0.012749 + 4 H 0.493305 0.959204 -2.423397 0.000379 -0.002677 0.001504 + 5 H -2.433047 0.576715 -0.768246 0.001958 -0.003088 0.000946 + 6 Cl 0.837771 -2.180789 0.949575 0.001353 -0.007299 0.001183 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66713724606404 - neb: running bead 5 + neb: finished bead 9 + neb: final energy -595.65115721017833 + neb: imax,Gmax= 109 0.12417273968223240 + + neb: Path Energy # 9 + neb: ---------------------------- + neb: 1 -595.76451116536055 + neb: 2 -595.75178147163774 + neb: 3 -595.71342956346666 + neb: 4 -595.66437426839616 + neb: 5 -595.63166560519244 + neb: 6 -595.62623786742040 + neb: 7 -595.63484421275939 + neb: 8 -595.64546607280386 + neb: 9 -595.65115721017833 + neb: 10 -595.64853155068727 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.764511 +C -0.129967 1.217025 0.011417 +F -0.349175 2.621331 -0.010145 +H 0.429645 0.964579 0.895286 +H 0.422060 0.933614 -0.867230 +H -1.081276 0.715716 0.024032 +Cl 0.244232 -1.971061 -0.001723 + 6 +energy= -595.751781 +C -0.150854 1.158601 -0.037072 +F -0.259467 2.645377 0.150604 +H 0.385999 0.985888 0.829565 +H 0.397258 0.882519 -0.926354 +H -1.111894 0.666686 -0.037612 +Cl 0.274476 -1.857867 0.072506 + 6 +energy= -595.713430 +C -0.169690 1.078315 -0.087637 +F -0.172528 2.686270 0.310805 +H 0.341898 1.021545 0.766612 +H 0.376548 0.829127 -0.984831 +H -1.143276 0.614782 -0.095563 +Cl 0.302568 -1.748836 0.142252 + 6 +energy= -595.664374 +C -0.183706 0.974651 -0.135843 +F -0.091138 2.742501 0.465609 +H 0.296803 1.072471 0.705116 +H 0.359534 0.778193 -1.038551 +H -1.172532 0.564928 -0.147187 +Cl 0.326558 -1.651541 0.202495 + 6 +energy= -595.631666 +C -0.192737 0.860974 -0.178161 +F -0.011952 2.800052 0.617212 +H 0.248278 1.132559 0.639675 +H 0.343246 0.729225 -1.087951 +H -1.198526 0.517187 -0.195473 +Cl 0.347210 -1.558793 0.256338 + 6 +energy= -595.626238 +C -0.200283 0.754397 -0.215169 +F 0.069527 2.849804 0.770417 +H 0.195355 1.191672 0.566159 +H 0.325132 0.677827 -1.135438 +H -1.221712 0.467687 -0.244950 +Cl 0.367499 -1.460182 0.310621 + 6 +energy= -595.634844 +C -0.218367 0.673387 -0.263052 +F 0.155055 2.894079 0.928372 +H 0.139767 1.238716 0.486026 +H 0.307593 0.621307 -1.184272 +H -1.245304 0.414297 -0.297852 +Cl 0.396775 -1.360581 0.382416 + 6 +energy= -595.645466 +C -0.223418 0.588962 -0.294431 +F 0.243587 2.939849 1.090529 +H 0.084451 1.276862 0.403726 +H 0.279629 0.572051 -1.233718 +H -1.265522 0.359990 -0.352266 +Cl 0.416792 -1.256509 0.437798 + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032034 1.308002 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.648532 +C -0.260082 0.465317 -0.381633 +F 0.414123 3.040166 1.412717 +H -0.019845 1.332382 0.243257 +H 0.240698 0.451436 -1.331036 +H -1.309431 0.250979 -0.459095 +Cl 0.470054 -1.059075 0.567428 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 9 -595.669533 -595.631666 -595.764511 -595.626238 0.12417 0.02230 0.00000 0.00000 100.3 + ok ok + + it,converged= 9 F + neb: iteration # 10 + neb: using damped Verlet algorithm + neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.28507351 2.18944034 -0.07005621 2.000 + 2 -0.49032099 4.99903982 0.28460061 1.720 + 3 0.72943266 1.86305844 1.56765193 1.300 + 4 0.75070902 1.66771985 -1.75055655 1.300 + 5 -2.10117575 1.25985361 -0.07107611 1.300 + 6 0.51868498 -3.51086192 0.13701685 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 13, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 106.867 angstrom**2 + molecular volume = 65.896 angstrom**3 + G(cav/disp) = 1.394 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -45386,31 +46590,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36107083 1.59520728 -0.33840814 2.000 - 2 -0.02633848 5.28087111 1.15573730 1.720 - 3 0.48287088 2.14492999 1.23520259 1.300 - 4 0.64807927 1.39068348 -2.06887670 1.300 - 5 -2.27920839 0.98967254 -0.37481823 1.300 - 6 0.65792407 -2.93311297 0.48874414 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 179 ) 179 - 2 ( 25, 424 ) 424 - 3 ( 8, 73 ) 73 - 4 ( 11, 151 ) 151 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 107 - molecular surface = 90.490 angstrom**2 - molecular volume = 55.863 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -45468,292 +46647,265 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.898D+04 #integrals = 1.758D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6351047232 2.84D-02 8.62D-03 98.8 - 2 -595.6351841040 1.36D-03 1.04D-03 98.8 - 3 -595.6351848079 2.26D-04 1.77D-04 98.9 - 4 -595.6351848743 3.85D-05 2.92D-05 99.0 - 5 -595.6351849561 4.15D-06 2.34D-06 99.1 - 6 -595.6351848277 1.01D-06 4.71D-07 99.2 - 7 -595.6351849297 1.63D-06 1.18D-06 99.2 - 8 -595.6351848236 5.77D-07 3.06D-07 99.3 + 1 -595.7517815048 1.61D-06 4.85D-07 100.6 + 2 -595.7517815044 3.70D-08 1.11D-08 100.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6351848236 - (electrostatic) solvation energy = 595.6351848236 (******** kcal/mol) + sol phase energy = -595.7517815044 + (electrostatic) solvation energy = 595.7517815044 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.635184823563 - One-electron energy = -1000.564549278818 - Two-electron energy = 318.257636924791 - Nuclear repulsion energy = 80.201642104628 - COSMO energy = 6.470085425836 + Total SCF energy = -595.751781504361 + One-electron energy = -1000.810679023138 + Two-electron energy = 317.865704163679 + Nuclear repulsion energy = 80.584461333253 + COSMO energy = 6.608732021846 - Time for solution = 0.6s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -104.0018 - 2 -25.9105 - 3 -11.2520 - 4 -10.3909 - 5 -7.8540 - 6 -7.8531 - 7 -7.8531 - 8 -1.3195 - 9 -0.9933 - 10 -0.9348 - 11 -0.6533 - 12 -0.6202 - 13 -0.4260 - 14 -0.4230 - 15 -0.4165 - 16 -0.3843 - 17 -0.3839 - 18 -0.3544 - 19 0.1238 - 20 0.3011 - 21 0.3486 - 22 0.4052 - 23 0.7385 - 24 0.8312 - 25 0.8387 - 26 0.9245 - 27 0.9391 - 28 0.9413 + 1 -103.9770 + 2 -26.0934 + 3 -11.2241 + 4 -10.3660 + 5 -7.8289 + 6 -7.8288 + 7 -7.8288 + 8 -1.5041 + 9 -0.9530 + 10 -0.9312 + 11 -0.6528 + 12 -0.6371 + 13 -0.5915 + 14 -0.5125 + 15 -0.5122 + 16 -0.3672 + 17 -0.3670 + 18 -0.3639 + 19 0.2937 + 20 0.3199 + 21 0.3622 + 22 0.3771 + 23 0.7349 + 24 0.8627 + 25 0.8655 + 26 0.8702 + 27 0.9423 + 28 0.9551 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.319463D+00 - MO Center= -1.4D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 + Vector 9 Occ=2.000000D+00 E=-9.530460D-01 + MO Center= 1.4D-01, -8.3D-01, 4.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.814188 2 F s 10 -0.251535 2 F s - 11 0.233468 2 F s + 34 0.452350 6 Cl s 30 0.449671 6 Cl s + 26 -0.375946 6 Cl s 6 0.328064 1 C s - Vector 9 Occ=2.000000D+00 E=-9.932921D-01 - MO Center= 1.1D-01, -5.0D-01, 6.8D-02, r^2= 2.3D+00 + Vector 10 Occ=2.000000D+00 E=-9.312063D-01 + MO Center= 6.7D-03, 1.6D-01, 2.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422253 6 Cl s 34 0.392439 6 Cl s - 6 0.386413 1 C s 26 -0.345763 6 Cl s - 2 0.150454 1 C s + 6 0.480872 1 C s 34 -0.339329 6 Cl s + 30 -0.324005 6 Cl s 26 0.273995 6 Cl s + 15 -0.211882 2 F s 2 0.175418 1 C s + 1 -0.165791 1 C s - Vector 10 Occ=2.000000D+00 E=-9.348309D-01 - MO Center= 5.0D-02, -1.9D-01, 2.3D-02, r^2= 2.7D+00 + Vector 11 Occ=2.000000D+00 E=-6.528147D-01 + MO Center= -1.8D-01, 1.7D+00, 7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.465481 1 C s 34 -0.399994 6 Cl s - 30 -0.368092 6 Cl s 26 0.313072 6 Cl s - 2 0.184191 1 C s 1 -0.163518 1 C s + 18 0.291783 2 F pz 14 0.270211 2 F pz + 5 0.254477 1 C pz 9 0.218156 1 C pz + 16 0.193576 2 F px 12 0.178533 2 F px + 19 0.166911 3 H s - Vector 11 Occ=2.000000D+00 E=-6.532958D-01 - MO Center= -1.2D-01, 1.0D+00, -6.6D-03, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.370629D-01 + MO Center= -2.4D-01, 1.8D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.347285 1 C pz 19 0.253796 3 H s - 9 0.252148 1 C pz 3 0.193340 1 C px + 16 0.336680 2 F px 12 0.310998 2 F px + 3 0.236713 1 C px 7 0.235978 1 C px + 18 -0.202160 2 F pz 14 -0.186718 2 F pz - Vector 12 Occ=2.000000D+00 E=-6.202222D-01 - MO Center= -2.8D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 + Vector 13 Occ=2.000000D+00 E=-5.914586D-01 + MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.349455 1 C px 7 0.257636 1 C px - 21 0.233362 4 H s 23 -0.228871 5 H s - 5 -0.209858 1 C pz 22 0.163642 4 H s - 24 -0.160936 5 H s 9 -0.154956 1 C pz + 17 0.462444 2 F py 13 0.388632 2 F py + 4 -0.249732 1 C py 18 0.194803 2 F pz + 14 0.169132 2 F pz 8 -0.164624 1 C py - Vector 13 Occ=2.000000D+00 E=-4.259758D-01 - MO Center= 8.9D-02, 9.8D-01, 3.7D-01, r^2= 4.8D+00 + Vector 14 Occ=2.000000D+00 E=-5.125412D-01 + MO Center= -2.9D-01, 1.8D+00, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.335520 2 F pz 32 0.320793 6 Cl py - 36 0.292802 6 Cl py 14 0.276342 2 F pz - 8 -0.219941 1 C py 17 0.212924 2 F py - 13 0.174854 2 F py 16 0.164687 2 F px - 28 -0.152158 6 Cl py + 16 0.454469 2 F px 12 0.385435 2 F px + 3 -0.276301 1 C px 24 0.211071 5 H s + 23 0.194018 5 H s 19 -0.159140 3 H s - Vector 14 Occ=2.000000D+00 E=-4.230313D-01 - MO Center= -1.6D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 + Vector 15 Occ=2.000000D+00 E=-5.122327D-01 + MO Center= -9.3D-02, 1.8D+00, -1.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.536631 2 F px 12 0.440559 2 F px - 18 -0.319381 2 F pz 14 -0.262118 2 F pz + 18 0.438421 2 F pz 14 0.372332 2 F pz + 5 -0.273445 1 C pz 22 0.215636 4 H s + 21 0.198129 4 H s 19 -0.151016 3 H s - Vector 15 Occ=2.000000D+00 E=-4.164776D-01 - MO Center= 1.6D-02, 2.2D+00, 5.4D-01, r^2= 2.4D+00 + Vector 16 Occ=2.000000D+00 E=-3.671730D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.360237 2 F py 18 -0.361213 2 F pz - 13 0.299039 2 F py 14 -0.297679 2 F pz - 16 -0.272123 2 F px 12 -0.224626 2 F px - 20 -0.183091 3 H s 6 0.175587 1 C s - 36 0.172276 6 Cl py 32 0.166941 6 Cl py + 37 0.564473 6 Cl pz 33 0.534880 6 Cl pz + 29 -0.255972 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.843112D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 + Vector 17 Occ=2.000000D+00 E=-3.670112D-01 + MO Center= 2.7D-01, -1.8D+00, 7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.522743 6 Cl pz 33 0.512628 6 Cl pz - 29 -0.243479 6 Cl pz 35 0.220866 6 Cl px - 31 0.216111 6 Cl px + 35 0.564422 6 Cl px 31 0.535095 6 Cl px + 27 -0.256045 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.838750D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.638913D-01 + MO Center= 2.7D-01, -1.8D+00, 7.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.520627 6 Cl px 31 0.511699 6 Cl px - 27 -0.242881 6 Cl px 37 -0.226870 6 Cl pz - 33 -0.223040 6 Cl pz + 36 0.577031 6 Cl py 32 0.553348 6 Cl py + 28 -0.264089 6 Cl py - Vector 18 Occ=2.000000D+00 E=-3.544290D-01 - MO Center= 1.7D-01, 5.4D-01, 4.2D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 2.937303D-01 + MO Center= -8.5D-02, 1.2D+00, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.438267 6 Cl py 17 0.405967 2 F py - 32 -0.395149 6 Cl py 13 0.324954 2 F py - 28 0.189345 6 Cl py 18 0.168946 2 F pz + 6 1.152622 1 C s 20 -1.055948 3 H s + 8 -0.960798 1 C py 24 -0.561199 5 H s + 22 -0.538353 4 H s 15 0.428560 2 F s + 17 -0.345852 2 F py 4 -0.309799 1 C py + 7 0.269399 1 C px 9 0.242323 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.237581D-01 - MO Center= -1.5D-01, 8.9D-01, -9.6D-02, r^2= 2.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.198681D-01 + MO Center= -3.0D-01, 8.7D-01, -4.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.685045 1 C py 4 0.430236 1 C py - 36 0.272039 6 Cl py 17 0.228425 2 F py - 32 0.180492 6 Cl py 7 -0.162310 1 C px - 13 0.155327 2 F py + 6 1.919407 1 C s 22 -1.165940 4 H s + 24 -1.132001 5 H s 9 -0.433244 1 C pz + 17 0.313652 2 F py 15 -0.292388 2 F s + 7 -0.239461 1 C px 20 -0.239356 3 H s + 30 0.200017 6 Cl s 13 0.175735 2 F py - Vector 20 Occ=0.000000D+00 E= 3.011325D-01 - MO Center= -4.0D-01, 6.2D-01, -5.9D-01, r^2= 3.0D+00 + Vector 21 Occ=0.000000D+00 E= 3.621824D-01 + MO Center= -3.6D-01, 7.8D-01, -4.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.135359 1 C s 24 -1.333195 5 H s - 22 -1.325850 4 H s 20 -0.432457 3 H s - 9 -0.429011 1 C pz 8 -0.271380 1 C py - 7 -0.214482 1 C px 1 -0.153610 1 C s + 24 -1.507606 5 H s 22 1.464479 4 H s + 7 -1.200376 1 C px 9 0.668597 1 C pz + 3 -0.278084 1 C px 8 -0.168825 1 C py + 5 0.156173 1 C pz - Vector 21 Occ=0.000000D+00 E= 3.486070D-01 - MO Center= -4.2D-01, 6.3D-01, -6.4D-01, r^2= 2.7D+00 + Vector 22 Occ=0.000000D+00 E= 3.771366D-01 + MO Center= 2.7D-01, 9.9D-01, 6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.545831 4 H s 24 -1.533943 5 H s - 7 -1.227482 1 C px 9 0.725418 1 C pz - 3 -0.263338 1 C px 8 -0.163748 1 C py - 5 0.155292 1 C pz + 20 1.938003 3 H s 9 -1.203075 1 C pz + 6 -0.680917 1 C s 22 -0.646550 4 H s + 7 -0.618458 1 C px 24 -0.595899 5 H s + 8 -0.439211 1 C py 15 0.300115 2 F s + 17 -0.257570 2 F py 5 -0.240682 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.052043D-01 - MO Center= 2.8D-01, 1.1D+00, 7.0D-01, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 7.348802D-01 + MO Center= 2.5D-01, -1.7D+00, 6.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.472743 3 H s 9 -1.341355 1 C pz - 6 -1.016575 1 C s 7 -0.732956 1 C px - 24 -0.560293 5 H s 22 -0.525011 4 H s - 8 -0.475049 1 C py 5 -0.198463 1 C pz - 15 -0.175449 2 F s + 30 1.741988 6 Cl s 34 -1.600881 6 Cl s + 26 -0.417274 6 Cl s 6 -0.386083 1 C s + 4 -0.278873 1 C py 8 0.196274 1 C py + 20 0.169235 3 H s - Vector 23 Occ=0.000000D+00 E= 7.385062D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 8.626565D-01 + MO Center= 1.8D-01, -1.4D+00, 4.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.743668 6 Cl s 34 -1.611468 6 Cl s - 26 -0.414412 6 Cl s 32 -0.318527 6 Cl py - 36 0.290508 6 Cl py 6 -0.267230 1 C s + 33 1.128484 6 Cl pz 37 -1.041816 6 Cl pz + 9 -0.623966 1 C pz 29 -0.328089 6 Cl pz + 19 0.247410 3 H s 20 0.215544 3 H s + 31 0.212714 6 Cl px 21 -0.207693 4 H s + 5 0.205819 1 C pz 35 -0.196179 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.311559D-01 - MO Center= 1.4D-01, -8.5D-01, 7.0D-02, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.655397D-01 + MO Center= 2.4D-01, -1.5D+00, 6.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.926592 6 Cl pz 37 -0.821258 6 Cl pz - 9 -0.807156 1 C pz 31 0.341288 6 Cl px - 19 0.338329 3 H s 5 0.330386 1 C pz - 7 -0.329439 1 C px 32 0.303787 6 Cl py - 35 -0.302199 6 Cl px 20 0.283936 3 H s + 31 1.125217 6 Cl px 35 -1.041858 6 Cl px + 7 -0.527076 1 C px 27 -0.326878 6 Cl px + 23 -0.236075 5 H s 33 -0.229533 6 Cl pz + 32 0.225673 6 Cl py 37 0.212257 6 Cl pz + 36 -0.206073 6 Cl py 3 0.170025 1 C px - Vector 25 Occ=0.000000D+00 E= 8.387007D-01 - MO Center= 2.5D-01, -8.9D-01, 1.8D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.701519D-01 + MO Center= 1.8D-01, -1.1D+00, 4.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.965513 6 Cl px 35 -0.865356 6 Cl px - 7 -0.678087 1 C px 33 -0.412670 6 Cl pz - 37 0.370952 6 Cl pz 3 0.299087 1 C px - 23 -0.294561 5 H s 27 -0.282064 6 Cl px - 21 0.264422 4 H s 9 0.262032 1 C pz + 32 1.032550 6 Cl py 36 -0.918689 6 Cl py + 4 -0.485380 1 C py 8 0.408111 1 C py + 6 -0.322343 1 C s 28 -0.302439 6 Cl py + 31 -0.225286 6 Cl px 35 0.203668 6 Cl px + 34 0.174421 6 Cl s 30 -0.164028 6 Cl s - Vector 26 Occ=0.000000D+00 E= 9.245125D-01 - MO Center= 2.1D-01, -1.0D+00, 1.3D-01, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.423378D-01 + MO Center= -1.6D-01, 7.5D-01, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.140763 6 Cl py 32 1.099135 6 Cl py - 34 -0.479013 6 Cl s 30 0.442966 6 Cl s - 8 -0.314432 1 C py 28 -0.311788 6 Cl py - 35 0.300632 6 Cl px 31 -0.292533 6 Cl px - 21 0.279550 4 H s 23 0.263406 5 H s + 9 1.178158 1 C pz 7 0.748605 1 C px + 5 -0.605904 1 C pz 19 -0.499932 3 H s + 33 0.410359 6 Cl pz 37 -0.407743 6 Cl pz + 3 -0.399750 1 C px 23 0.282636 5 H s + 31 0.244799 6 Cl px 35 -0.243527 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.390939D-01 - MO Center= 7.9D-02, 2.6D-01, -5.0D-02, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.551121D-01 + MO Center= -6.9D-02, 9.0D-01, 7.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.300878 1 C px 3 -0.684716 1 C px - 35 -0.685061 6 Cl px 31 0.635397 6 Cl px - 23 0.474937 5 H s 21 -0.269138 4 H s - 8 0.230280 1 C py 24 0.179246 5 H s - 27 -0.177480 6 Cl px 36 -0.168572 6 Cl py - - Vector 28 Occ=0.000000D+00 E= 9.413226D-01 - MO Center= -1.8D-01, 9.3D-02, -7.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.367913 1 C pz 37 -0.723488 6 Cl pz - 5 -0.690777 1 C pz 33 0.677377 6 Cl pz - 21 0.376882 4 H s 19 -0.363738 3 H s - 20 -0.232611 3 H s 22 0.194625 4 H s - 29 -0.189553 6 Cl pz + 7 1.118377 1 C px 9 -0.731816 1 C pz + 3 -0.613224 1 C px 21 -0.479677 4 H s + 23 0.452219 5 H s 5 0.398890 1 C pz + 35 -0.346297 6 Cl px 31 0.343430 6 Cl px + 37 0.234453 6 Cl pz 33 -0.233099 6 Cl pz center of mass -------------- - x = 0.24664715 y = 0.31110990 z = 0.48947353 + x = 0.06922274 y = 0.04789567 z = 0.13192549 moments of inertia (a.u.) ------------------ - 886.661622695791 82.651094309169 -3.914151459888 - 82.651094309169 42.978974930183 -48.236374780239 - -3.914151459888 -48.236374780239 880.504824679287 + 977.699068663300 118.002062121911 0.577829253862 + 118.002062121911 26.797370482902 -7.842338253905 + 0.577829253862 -7.842338253905 991.248932607221 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.44 1.12 1.37 - 2 F 9 9.69 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.67 0.50 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 + 1 C 6 6.23 1.99 0.39 1.53 1.04 1.29 + 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 + 3 H 1 0.76 0.51 0.25 + 4 H 1 0.78 0.48 0.29 + 5 H 1 0.78 0.49 0.30 + 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -45762,19 +46914,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.783992 0.000000 7.632980 - 1 0 1 0 -0.299143 0.000000 11.761449 - 1 0 0 1 -1.488940 0.000000 15.471345 + 1 1 0 0 -0.408371 0.000000 2.073281 + 1 0 1 0 2.196722 0.000000 3.233980 + 1 0 0 1 -0.279579 0.000000 4.216374 - 2 2 0 0 -19.773556 0.000000 13.995128 - 2 1 1 0 1.724993 0.000000 -37.832396 - 2 1 0 1 -0.245233 0.000000 6.035570 - 2 0 2 0 -46.298790 0.000000 420.024270 - 2 0 1 1 -3.182086 0.000000 26.721823 - 2 0 0 2 -20.543029 0.000000 22.715948 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.410954 0.000000 12.735489 + 2 1 1 0 2.753370 0.000000 -56.798875 + 2 1 0 1 0.007607 0.000000 0.050763 + 2 0 2 0 -41.567542 0.000000 471.059568 + 2 0 1 1 -0.057952 0.000000 3.618106 + 2 0 0 2 -20.063800 0.000000 6.604609 NWChem Gradients Module ----------------------- @@ -45791,42 +46940,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.361071 1.595207 -0.338408 0.016656 0.016130 0.033177 - 2 F -0.026338 5.280871 1.155737 0.011194 0.013303 0.022949 - 3 H 0.482871 2.144930 1.235203 -0.033425 -0.002709 -0.058897 - 4 H 0.648079 1.390683 -2.068877 -0.001676 -0.014964 0.003567 - 5 H -2.279208 0.989673 -0.374818 0.007197 -0.014283 -0.002234 - 6 Cl 0.657924 -2.933113 0.488744 0.000055 0.002523 0.001438 + 1 C -0.285074 2.189440 -0.070056 0.007438 -0.043145 0.002395 + 2 F -0.490321 4.999040 0.284601 0.009457 0.031860 0.024469 + 3 H 0.729433 1.863058 1.567652 -0.017414 0.028318 -0.022931 + 4 H 0.750709 1.667720 -1.750557 0.001129 -0.011783 -0.002324 + 5 H -2.101176 1.259854 -0.071076 0.000081 -0.011618 -0.001895 + 6 Cl 0.518685 -3.510862 0.137017 -0.000691 0.006368 0.000286 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63518482356255 - neb: running bead 6 + neb: finished bead 2 + neb: final energy -595.75178150436079 + neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.32066865 2.03772018 -0.16561085 2.000 + 2 -0.32603138 5.07631724 0.58733735 1.720 + 3 0.64609399 1.93044113 1.44868736 1.300 + 4 0.71157215 1.56682455 -1.86106152 1.300 + 5 -2.16048001 1.16176966 -0.18058811 1.300 + 6 0.57177069 -3.30482295 0.26881695 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.917 angstrom**2 + molecular volume = 66.586 angstrom**3 + G(cav/disp) = 1.400 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -45835,31 +47010,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36714271 1.37198657 -0.39944305 2.000 - 2 0.12404905 5.37630477 1.43839434 1.720 - 3 0.37832013 2.27529684 1.09358964 1.300 - 4 0.61590516 1.29469084 -2.15291339 1.300 - 5 -2.31887353 0.89845529 -0.46238677 1.300 - 6 0.68999842 -2.74848287 0.58034018 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 180 ) 180 - 2 ( 26, 444 ) 444 - 3 ( 7, 42 ) 42 - 4 ( 13, 153 ) 153 - 5 ( 14, 147 ) 147 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.472 angstrom**2 - molecular volume = 55.913 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -45895,7 +47045,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 101.8s + Forming initial guess at 100.9s Loading old vectors from job with title : @@ -45903,7 +47053,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 101.8s + Starting SCF solution at 101.0s @@ -45917,288 +47067,1552 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.774D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6319491212 4.63D-02 1.64D-02 99.9 - 2 -595.6321817684 3.16D-03 2.08D-03 100.0 - 3 -595.6321832839 6.26D-04 4.51D-04 100.1 - 4 -595.6321832062 1.25D-04 9.09D-05 100.2 - 5 -595.6321829523 2.40D-05 1.72D-05 100.2 - 6 -595.6321828312 3.12D-06 2.00D-06 100.3 - 7 -595.6321828994 7.69D-07 3.40D-07 100.4 + 1 -595.7134296660 1.29D-06 4.30D-07 101.0 + 2 -595.7134296656 3.93D-08 2.02D-08 101.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6321828994 - (electrostatic) solvation energy = 595.6321828994 (******** kcal/mol) + sol phase energy = -595.7134296656 + (electrostatic) solvation energy = 595.7134296656 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.632182899387 - One-electron energy = -1001.663003263555 - Two-electron energy = 318.835603872631 - Nuclear repulsion energy = 80.772045153679 - COSMO energy = 6.423171337859 + Total SCF energy = -595.713429665574 + One-electron energy = -1000.809520018832 + Two-electron energy = 318.025843476627 + Nuclear repulsion energy = 80.463147694314 + COSMO energy = 6.607099182317 - Time for solution = 0.6s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -104.0306 - 2 -25.8463 - 3 -11.2424 - 4 -10.4201 - 5 -7.8835 - 6 -7.8818 - 7 -7.8818 - 8 -1.2705 - 9 -1.0198 - 10 -0.9324 - 11 -0.6410 - 12 -0.6189 - 13 -0.4291 - 14 -0.4051 - 15 -0.4038 - 16 -0.3757 - 17 -0.3710 - 18 -0.3421 - 19 0.1174 - 20 0.3021 - 21 0.3477 - 22 0.4463 - 23 0.7344 - 24 0.8163 - 25 0.8250 - 26 0.9078 - 27 0.9408 - 28 0.9483 + 1 -103.9783 + 2 -26.0594 + 3 -11.2304 + 4 -10.3673 + 5 -7.8302 + 6 -7.8301 + 7 -7.8300 + 8 -1.4518 + 9 -0.9606 + 10 -0.9316 + 11 -0.6468 + 12 -0.6112 + 13 -0.5389 + 14 -0.5132 + 15 -0.4998 + 16 -0.3683 + 17 -0.3680 + 18 -0.3631 + 19 0.2335 + 20 0.3093 + 21 0.3581 + 22 0.3788 + 23 0.7354 + 24 0.8569 + 25 0.8614 + 26 0.8903 + 27 0.9363 + 28 0.9513 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.270514D+00 - MO Center= 6.6D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 + Vector 8 Occ=2.000000D+00 E=-1.451839D+00 + MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.820199 2 F s 10 -0.251907 2 F s - 11 0.230194 2 F s + 15 0.790488 2 F s 10 -0.248634 2 F s + 11 0.237494 2 F s - Vector 9 Occ=2.000000D+00 E=-1.019841D+00 - MO Center= 1.8D-01, -7.5D-01, 1.3D-01, r^2= 1.8D+00 + Vector 9 Occ=2.000000D+00 E=-9.605507D-01 + MO Center= 1.0D-01, -4.8D-01, 6.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.472332 6 Cl s 34 0.423980 6 Cl s - 26 -0.383308 6 Cl s 6 0.339121 1 C s + 30 0.409324 6 Cl s 34 0.405788 6 Cl s + 6 0.383883 1 C s 26 -0.340923 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.323662D-01 - MO Center= -2.7D-02, 7.7D-02, -5.8D-02, r^2= 2.4D+00 + Vector 10 Occ=2.000000D+00 E=-9.315584D-01 + MO Center= 6.6D-02, -2.0D-01, 5.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.528075 1 C s 34 -0.352116 6 Cl s - 30 -0.316006 6 Cl s 26 0.268153 6 Cl s - 2 0.198174 1 C s 1 -0.180244 1 C s + 6 0.447134 1 C s 34 -0.394383 6 Cl s + 30 -0.373530 6 Cl s 26 0.316548 6 Cl s + 2 0.165599 1 C s 15 -0.161986 2 F s + 1 -0.154735 1 C s - Vector 11 Occ=2.000000D+00 E=-6.409507D-01 - MO Center= -1.2D-01, 9.1D-01, -3.5D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.468015D-01 + MO Center= -1.4D-01, 1.4D+00, 5.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.339954 1 C pz 9 0.260664 1 C pz - 19 0.252105 3 H s 3 0.182086 1 C px - 4 0.155043 1 C py + 5 0.299809 1 C pz 9 0.221934 1 C pz + 19 0.209594 3 H s 17 -0.180549 2 F py + 3 0.168812 1 C px 18 0.164834 2 F pz + 13 -0.159265 2 F py 14 0.153151 2 F pz - Vector 12 Occ=2.000000D+00 E=-6.188732D-01 - MO Center= -2.9D-01, 6.4D-01, -4.1D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-6.112353D-01 + MO Center= -2.3D-01, 1.4D+00, -1.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.348119 1 C px 7 0.258227 1 C px - 21 0.232177 4 H s 23 -0.228361 5 H s - 5 -0.206606 1 C pz 22 0.164624 4 H s - 24 -0.161409 5 H s 9 -0.153854 1 C pz + 3 0.284804 1 C px 7 0.259703 1 C px + 16 0.253836 2 F px 12 0.232707 2 F px + 21 0.182528 4 H s 23 -0.179972 5 H s + 5 -0.169826 1 C pz 9 -0.154739 1 C pz + 18 -0.150998 2 F pz - Vector 13 Occ=2.000000D+00 E=-4.291086D-01 - MO Center= 2.4D-01, -6.0D-01, 2.7D-01, r^2= 3.5D+00 + Vector 13 Occ=2.000000D+00 E=-5.389106D-01 + MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.465677 6 Cl py 36 0.435626 6 Cl py - 28 -0.221582 6 Cl py 8 -0.177521 1 C py - 17 0.161776 2 F py + 18 0.404741 2 F pz 14 0.347253 2 F pz + 17 0.297259 2 F py 13 0.248583 2 F py + 16 0.189897 2 F px 4 -0.187572 1 C py + 8 -0.176950 1 C py 12 0.163877 2 F px - Vector 14 Occ=2.000000D+00 E=-4.051273D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-5.131913D-01 + MO Center= -2.1D-01, 2.1D+00, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.496901 6 Cl pz 37 0.486657 6 Cl pz - 31 0.259852 6 Cl px 35 0.254585 6 Cl px - 29 -0.234060 6 Cl pz + 16 0.461613 2 F px 12 0.395055 2 F px + 18 -0.262029 2 F pz 14 -0.224186 2 F pz + 3 -0.194653 1 C px 24 0.171829 5 H s + 22 -0.170879 4 H s - Vector 15 Occ=2.000000D+00 E=-4.038328D-01 + Vector 15 Occ=2.000000D+00 E=-4.997899D-01 + MO Center= -1.1D-01, 2.1D+00, 2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.376948 2 F py 13 0.314322 2 F py + 18 -0.289388 2 F pz 14 -0.248741 2 F pz + 16 -0.217342 2 F px 5 0.200569 1 C pz + 12 -0.185478 2 F px 19 0.184957 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.682542D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.579487 6 Cl pz 33 0.550017 6 Cl pz + 29 -0.263117 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.680491D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.578144 6 Cl px 31 0.549031 6 Cl px + 27 -0.262609 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.631212D-01 + MO Center= 2.9D-01, -1.6D+00, 1.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.574588 6 Cl py 32 0.547325 6 Cl py + 28 -0.261404 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.335214D-01 + MO Center= -1.9D-01, 1.4D+00, -4.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.713999 1 C py 17 0.427775 2 F py + 20 0.400819 3 H s 4 0.381196 1 C py + 15 -0.381525 2 F s 13 0.260050 2 F py + 9 -0.256021 1 C pz 7 -0.241343 1 C px + 18 0.152708 2 F pz + + Vector 20 Occ=0.000000D+00 E= 3.092965D-01 + MO Center= -2.6D-01, 7.3D-01, -3.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.240438 1 C s 22 -1.256309 4 H s + 24 -1.243523 5 H s 20 -0.808707 3 H s + 8 -0.481823 1 C py 9 -0.211759 1 C pz + 1 -0.159475 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.580873D-01 + MO Center= -3.7D-01, 7.3D-01, -5.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.492681 5 H s 22 1.480929 4 H s + 7 -1.182946 1 C px 9 0.693699 1 C pz + 3 -0.272387 1 C px 8 -0.162592 1 C py + 5 0.159954 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.788229D-01 + MO Center= 2.6D-01, 9.7D-01, 6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.194204 3 H s 9 -1.322880 1 C pz + 7 -0.734318 1 C px 6 -0.720414 1 C s + 24 -0.679716 5 H s 22 -0.663999 4 H s + 8 -0.356964 1 C py 5 -0.230564 1 C pz + 17 -0.158667 2 F py 15 0.152755 2 F s + + Vector 23 Occ=0.000000D+00 E= 7.353997D-01 + MO Center= 3.0D-01, -1.7D+00, 1.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.749431 6 Cl s 34 -1.602259 6 Cl s + 26 -0.420140 6 Cl s 6 -0.357103 1 C s + 4 -0.242927 1 C py 36 0.178996 6 Cl py + 32 -0.177510 6 Cl py 8 0.175142 1 C py + 20 0.155928 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.568884D-01 + MO Center= 1.3D-01, -1.1D+00, 3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.044857 6 Cl pz 37 -0.957151 6 Cl pz + 9 -0.798832 1 C pz 20 0.315292 3 H s + 19 0.305782 3 H s 29 -0.304364 6 Cl pz + 5 0.282889 1 C pz 7 -0.270040 1 C px + 31 0.243720 6 Cl px 35 -0.223743 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.613682D-01 + MO Center= 2.5D-01, -1.3D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.076157 6 Cl px 35 -0.990254 6 Cl px + 7 -0.608711 1 C px 27 -0.313097 6 Cl px + 33 -0.307364 6 Cl pz 37 0.282674 6 Cl pz + 23 -0.272432 5 H s 3 0.223834 1 C px + 21 0.203140 4 H s 32 0.188632 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.902812D-01 + MO Center= 2.1D-01, -1.2D+00, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.063343 6 Cl py 36 -0.953434 6 Cl py + 4 -0.394662 1 C py 6 -0.318713 1 C s + 28 -0.310369 6 Cl py 8 0.286511 1 C py + 31 -0.257739 6 Cl px 35 0.235323 6 Cl px + 33 -0.179816 6 Cl pz 37 0.165957 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.363072D-01 + MO Center= -1.3D-01, 4.1D-01, -1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.155418 1 C pz 7 0.733392 1 C px + 5 -0.575302 1 C pz 33 0.498665 6 Cl pz + 37 -0.499157 6 Cl pz 19 -0.435319 3 H s + 3 -0.385009 1 C px 31 0.284709 6 Cl px + 35 -0.285288 6 Cl px 23 0.282469 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.512634D-01 + MO Center= -6.6D-02, 7.0D-01, 4.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.065866 1 C px 9 -0.704188 1 C pz + 3 -0.595770 1 C px 21 -0.465056 4 H s + 23 0.435149 5 H s 35 -0.429800 6 Cl px + 31 0.420307 6 Cl px 5 0.389917 1 C pz + 37 0.289141 6 Cl pz 33 -0.283918 6 Cl pz + + + center of mass + -------------- + x = 0.13252462 y = 0.14529753 z = 0.26052425 + + moments of inertia (a.u.) + ------------------ + 937.821626946599 106.838886792985 0.006051824128 + 106.838886792985 29.474896061391 -18.584977560476 + 0.006051824128 -18.584977560476 946.564752720158 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.30 1.99 0.40 1.50 1.07 1.34 + 2 F 9 9.48 1.98 0.44 2.43 1.55 3.07 + 3 H 1 0.73 0.52 0.21 + 4 H 1 0.76 0.48 0.28 + 5 H 1 0.76 0.48 0.28 + 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.538629 0.000000 4.058994 + 1 0 1 0 1.696294 0.000000 6.390221 + 1 0 0 1 -0.613431 0.000000 8.269297 + + 2 2 0 0 -20.275567 0.000000 12.722754 + 2 1 1 0 2.627127 0.000000 -51.086987 + 2 1 0 1 -0.033064 0.000000 1.210017 + 2 0 2 0 -41.881393 0.000000 450.037572 + 2 0 1 1 -0.413837 0.000000 9.376961 + 2 0 0 2 -20.074627 0.000000 10.092569 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.320669 2.037720 -0.165611 0.017452 -0.062945 0.015037 + 2 F -0.326031 5.076317 0.587337 0.017851 0.047579 0.043166 + 3 H 0.646094 1.930441 1.448687 -0.035923 0.042533 -0.051485 + 4 H 0.711572 1.566825 -1.861062 0.000193 -0.018928 -0.003120 + 5 H -2.160480 1.161770 -0.180588 0.001504 -0.018382 -0.004105 + 6 Cl 0.571771 -3.304823 0.268817 -0.001077 0.010143 0.000506 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.71342966557381 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.34715362 1.84182506 -0.25670679 2.000 + 2 -0.17222665 5.18257697 0.87987457 1.720 + 3 0.56087750 2.02667725 1.33247862 1.300 + 4 0.67942035 1.47057316 -1.96257887 1.300 + 5 -2.21576619 1.06756005 -0.27814402 1.300 + 6 0.61710633 -3.12096125 0.38265966 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 10, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 107.374 angstrom**2 + molecular volume = 66.224 angstrom**3 + G(cav/disp) = 1.397 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 101.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 101.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6643744503 1.99D-06 6.26D-07 101.4 + 2 -595.6643744494 6.62D-08 3.13D-08 101.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6643744494 + (electrostatic) solvation energy = 595.6643744494 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.664374449405 + One-electron energy = -1000.301174579964 + Two-electron energy = 317.945783319714 + Nuclear repulsion energy = 80.117626461639 + COSMO energy = 6.573390349207 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9849 + 2 -25.9990 + 3 -11.2424 + 4 -10.3739 + 5 -7.8368 + 6 -7.8365 + 7 -7.8365 + 8 -1.3898 + 9 -0.9743 + 10 -0.9341 + 11 -0.6527 + 12 -0.6083 + 13 -0.4847 + 14 -0.4846 + 15 -0.4578 + 16 -0.3732 + 17 -0.3729 + 18 -0.3625 + 19 0.1637 + 20 0.3066 + 21 0.3530 + 22 0.3861 + 23 0.7373 + 24 0.8448 + 25 0.8520 + 26 0.9125 + 27 0.9349 + 28 0.9422 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.389832D+00 + MO Center= -9.1D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.803084 2 F s 10 -0.250684 2 F s + 11 0.237516 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.742704D-01 + MO Center= 7.8D-02, -3.1D-01, 5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.410935 1 C s 30 0.387717 6 Cl s + 34 0.373700 6 Cl s 26 -0.320553 6 Cl s + 2 0.161790 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.341110D-01 + MO Center= 9.7D-02, -3.8D-01, 6.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.426113 1 C s 34 -0.423988 6 Cl s + 30 -0.397507 6 Cl s 26 0.337555 6 Cl s + 2 0.165532 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.527039D-01 + MO Center= -1.3D-01, 1.1D+00, 1.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.336040 1 C pz 19 0.243232 3 H s + 9 0.234981 1 C pz 3 0.188859 1 C px + 17 -0.154705 2 F py + + Vector 12 Occ=2.000000D+00 E=-6.082534D-01 + MO Center= -2.6D-01, 9.4D-01, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.336215 1 C px 7 0.264116 1 C px + 21 0.223227 4 H s 23 -0.219904 5 H s + 5 -0.200592 1 C pz 22 0.159759 4 H s + 9 -0.157815 1 C pz 24 -0.157358 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.846987D-01 + MO Center= -1.2D-01, 2.6D+00, 4.2D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596080 2 F px 12 0.505211 2 F px + + Vector 14 Occ=2.000000D+00 E=-4.846130D-01 + MO Center= -8.2D-02, 2.6D+00, 4.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.588902 2 F pz 14 0.499307 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.578239D-01 + MO Center= -5.2D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495464 2 F py 13 0.412271 2 F py + 8 -0.198924 1 C py 32 0.162914 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.731686D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.578715 6 Cl pz 33 0.553622 6 Cl pz + 29 -0.264379 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-3.728954D-01 + MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.574729 6 Cl px 31 0.550170 6 Cl px + 27 -0.262678 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-3.624992D-01 + MO Center= 2.8D-01, -1.1D+00, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.555362 6 Cl py 32 0.520685 6 Cl py + 28 -0.249058 6 Cl py 17 -0.209897 2 F py + 13 -0.167054 2 F py + + Vector 19 Occ=0.000000D+00 E= 1.636715D-01 + MO Center= -1.9D-01, 1.3D+00, -6.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.650307 1 C py 4 0.415682 1 C py + 17 0.344251 2 F py 15 -0.243402 2 F s + 13 0.226423 2 F py 6 0.181547 1 C s + 7 -0.177574 1 C px 18 0.171546 2 F pz + 36 0.161443 6 Cl py 9 -0.158810 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.065776D-01 + MO Center= -3.3D-01, 6.8D-01, -4.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.192824 1 C s 22 -1.301837 4 H s + 24 -1.285225 5 H s 20 -0.630587 3 H s + 8 -0.423675 1 C py 9 -0.312817 1 C pz + 1 -0.153702 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.530297D-01 + MO Center= -4.0D-01, 6.8D-01, -5.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.509159 4 H s 24 -1.513828 5 H s + 7 -1.196166 1 C px 9 0.713530 1 C pz + 3 -0.267380 1 C px 8 -0.163499 1 C py + 5 0.158819 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.861413D-01 + MO Center= 2.8D-01, 1.0D+00, 6.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.416367 3 H s 9 -1.370949 1 C pz + 6 -0.908853 1 C s 7 -0.775997 1 C px + 24 -0.637408 5 H s 22 -0.592262 4 H s + 8 -0.353747 1 C py 5 -0.210050 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.373165D-01 + MO Center= 3.5D-01, -1.7D+00, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.753812 6 Cl s 34 -1.607399 6 Cl s + 26 -0.420448 6 Cl s 6 -0.331428 1 C s + 32 -0.241427 6 Cl py 36 0.235463 6 Cl py + 4 -0.188739 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.447615D-01 + MO Center= 9.7D-02, -8.4D-01, 1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.948430 6 Cl pz 9 0.900278 1 C pz + 37 0.855298 6 Cl pz 7 0.360832 1 C px + 20 -0.357343 3 H s 19 -0.345971 3 H s + 5 -0.336493 1 C pz 31 -0.302149 6 Cl px + 29 0.277195 6 Cl pz 35 0.273210 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.520297D-01 + MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.001615 6 Cl px 35 -0.910993 6 Cl px + 7 -0.680347 1 C px 33 -0.384197 6 Cl pz + 37 0.349706 6 Cl pz 23 -0.295500 5 H s + 27 -0.292100 6 Cl px 3 0.277732 1 C px + 21 0.248840 4 H s 9 0.197100 1 C pz + + Vector 26 Occ=0.000000D+00 E= 9.124678D-01 + MO Center= 2.3D-01, -1.1D+00, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.025226 6 Cl py 36 -0.951390 6 Cl py + 33 -0.353796 6 Cl pz 31 -0.347751 6 Cl px + 37 0.341356 6 Cl pz 35 0.331454 6 Cl px + 6 -0.296079 1 C s 28 -0.296659 6 Cl py + 9 -0.270854 1 C pz 19 0.258247 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.348995D-01 + MO Center= -7.5D-02, 7.0D-02, -1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.059509 1 C pz 7 0.757702 1 C px + 5 -0.511841 1 C pz 37 -0.498184 6 Cl pz + 36 -0.491301 6 Cl py 33 0.487526 6 Cl pz + 32 0.477989 6 Cl py 3 -0.389506 1 C px + 19 -0.344847 3 H s 23 0.326559 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.421549D-01 + MO Center= -4.7D-02, 4.3D-01, 4.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.001599 1 C px 9 -0.746857 1 C pz + 3 -0.553879 1 C px 35 -0.510900 6 Cl px + 31 0.491282 6 Cl px 21 -0.450781 4 H s + 5 0.405151 1 C pz 23 0.390652 5 H s + 37 0.376725 6 Cl pz 33 -0.364704 6 Cl pz + + + center of mass + -------------- + x = 0.19072887 y = 0.23230189 z = 0.37833411 + + moments of inertia (a.u.) + ------------------ + 911.836531157972 95.267239974143 -1.500189197776 + 95.267239974143 35.040654339042 -32.647463325637 + -1.500189197776 -32.647463325637 913.890197606701 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.33 1.99 0.42 1.47 1.09 1.37 + 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 + 3 H 1 0.70 0.53 0.17 + 4 H 1 0.74 0.48 0.26 + 5 H 1 0.74 0.48 0.26 + 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.670017 0.000000 5.882378 + 1 0 1 0 0.934921 0.000000 9.202612 + 1 0 0 1 -1.012408 0.000000 11.975600 + + 2 2 0 0 -20.053674 0.000000 13.149811 + 2 1 1 0 2.360397 0.000000 -44.840591 + 2 1 0 1 -0.117911 0.000000 3.215512 + 2 0 2 0 -43.565527 0.000000 435.082329 + 2 0 1 1 -1.353015 0.000000 17.418237 + 2 0 0 2 -20.195592 0.000000 15.556866 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.347154 1.841825 -0.256707 0.027004 -0.037561 0.038097 + 2 F -0.172227 5.182577 0.879875 0.018829 0.036212 0.041867 + 3 H 0.560878 2.026677 1.332479 -0.048135 0.029510 -0.075872 + 4 H 0.679420 1.470573 -1.962579 -0.001825 -0.019914 0.000082 + 5 H -2.215766 1.067560 -0.278144 0.005651 -0.018729 -0.004332 + 6 Cl 0.617106 -3.120961 0.382660 -0.001523 0.010481 0.000159 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.66437444940459 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.36422087 1.62700656 -0.33667499 2.000 + 2 -0.02258570 5.29133439 1.16636176 1.720 + 3 0.46917865 2.14022818 1.20881219 1.300 + 4 0.64864161 1.37803548 -2.05593089 1.300 + 5 -2.26488674 0.97734264 -0.36939076 1.300 + 6 0.65613159 -2.94569326 0.48440791 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 9, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 108.843 angstrom**2 + molecular volume = 67.261 angstrom**3 + G(cav/disp) = 1.404 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 101.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 101.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6316658442 2.62D-06 7.25D-07 101.7 + 2 -595.6316658421 7.69D-08 3.76D-08 101.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6316658421 + (electrostatic) solvation energy = 595.6316658421 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.631665842107 + One-electron energy = -1000.350849016391 + Two-electron energy = 318.108855350394 + Nuclear repulsion energy = 80.085343284184 + COSMO energy = 6.524984539706 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0023 + 2 -25.9161 + 3 -11.2522 + 4 -10.3914 + 5 -7.8545 + 6 -7.8537 + 7 -7.8537 + 8 -1.3235 + 9 -0.9951 + 10 -0.9390 + 11 -0.6606 + 12 -0.6214 + 13 -0.4276 + 14 -0.4272 + 15 -0.4202 + 16 -0.3855 + 17 -0.3851 + 18 -0.3576 + 19 0.1204 + 20 0.3020 + 21 0.3480 + 22 0.4084 + 23 0.7364 + 24 0.8286 + 25 0.8381 + 26 0.9223 + 27 0.9340 + 28 0.9355 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.323484D+00 + MO Center= -1.2D-02, 2.8D+00, 6.1D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.813803 2 F s 10 -0.251532 2 F s + 11 0.233770 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.951335D-01 + MO Center= 9.5D-02, -4.1D-01, 5.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.408021 6 Cl s 6 0.400918 1 C s + 34 0.379465 6 Cl s 26 -0.334218 6 Cl s + 2 0.157771 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.390097D-01 + MO Center= 7.2D-02, -2.7D-01, 4.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.449586 1 C s 34 -0.413267 6 Cl s + 30 -0.382891 6 Cl s 26 0.325222 6 Cl s + 2 0.179362 1 C s 1 -0.158808 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.606159D-01 + MO Center= -1.3D-01, 9.9D-01, -2.3D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.349893 1 C pz 19 0.255171 3 H s + 9 0.249441 1 C pz 3 0.193793 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.213638D-01 + MO Center= -2.8D-01, 7.6D-01, -3.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.350306 1 C px 7 0.257424 1 C px + 21 0.233421 4 H s 23 -0.229189 5 H s + 5 -0.209598 1 C pz 22 0.163539 4 H s + 24 -0.161317 5 H s 9 -0.154836 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.276106D-01 + MO Center= 6.3D-02, 1.4D+00, 4.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.352483 2 F px 12 0.290493 2 F px + 18 0.285767 2 F pz 32 0.273431 6 Cl py + 36 0.247365 6 Cl py 14 0.235918 2 F pz + 8 -0.203888 1 C py 17 0.168794 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.271747D-01 + MO Center= -9.4D-03, 2.6D+00, 5.9D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.457162 2 F px 18 -0.414106 2 F pz + 12 0.375797 2 F px 14 -0.340896 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.201817D-01 + MO Center= 3.1D-02, 2.0D+00, 5.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.402929 2 F py 13 0.334404 2 F py + 18 -0.299676 2 F pz 14 -0.247764 2 F pz + 16 -0.234924 2 F px 32 0.207428 6 Cl py + 36 0.208400 6 Cl py 12 -0.194402 2 F px + 20 -0.165766 3 H s 6 0.157482 1 C s + + Vector 16 Occ=2.000000D+00 E=-3.854881D-01 + MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.539750 6 Cl pz 33 0.528020 6 Cl pz + 29 -0.250922 6 Cl pz 35 0.181270 6 Cl px + 31 0.176885 6 Cl px + + Vector 17 Occ=2.000000D+00 E=-3.851253D-01 + MO Center= 3.4D-01, -1.5D+00, 2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.536734 6 Cl px 31 0.525868 6 Cl px + 27 -0.249782 6 Cl px 37 -0.186860 6 Cl pz + 33 -0.183130 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-3.576006D-01 + MO Center= 1.8D-01, 4.4D-01, 4.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446359 6 Cl py 32 0.403796 6 Cl py + 17 -0.392349 2 F py 13 -0.314577 2 F py + 28 -0.193497 6 Cl py 18 -0.173007 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.204062D-01 + MO Center= -1.6D-01, 9.4D-01, -9.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.673962 1 C py 4 0.428513 1 C py + 36 0.258557 6 Cl py 17 0.231620 2 F py + 32 0.175831 6 Cl py 7 -0.166930 1 C px + 13 0.157859 2 F py 18 0.154229 2 F pz + + Vector 20 Occ=0.000000D+00 E= 3.020118D-01 + MO Center= -4.0D-01, 6.1D-01, -6.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.136708 1 C s 22 -1.344973 4 H s + 24 -1.338675 5 H s 9 -0.442514 1 C pz + 20 -0.411266 3 H s 8 -0.315248 1 C py + 7 -0.208135 1 C px 1 -0.151902 1 C s + + Vector 21 Occ=0.000000D+00 E= 3.479511D-01 + MO Center= -4.3D-01, 6.2D-01, -6.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.538611 4 H s 24 -1.538743 5 H s + 7 -1.223413 1 C px 9 0.721290 1 C pz + 3 -0.264255 1 C px 8 -0.164945 1 C py + 5 0.155550 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.084202D-01 + MO Center= 2.9D-01, 1.1D+00, 7.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.567570 3 H s 9 -1.368292 1 C pz + 6 -1.118845 1 C s 7 -0.749062 1 C px + 24 -0.549160 5 H s 22 -0.512153 4 H s + 8 -0.478368 1 C py 5 -0.193052 1 C pz + 15 -0.171954 2 F s + + Vector 23 Occ=0.000000D+00 E= 7.363678D-01 + MO Center= 4.0D-01, -1.7D+00, 3.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.746200 6 Cl s 34 -1.611830 6 Cl s + 26 -0.415485 6 Cl s 32 -0.305850 6 Cl py + 6 -0.292726 1 C s 36 0.282066 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.285688D-01 + MO Center= 1.2D-01, -7.9D-01, 4.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.902739 6 Cl pz 9 0.859034 1 C pz + 37 0.799147 6 Cl pz 7 0.363526 1 C px + 19 -0.354366 3 H s 5 -0.339916 1 C pz + 31 -0.339506 6 Cl px 20 -0.325674 3 H s + 32 -0.312295 6 Cl py 35 0.300338 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.380783D-01 + MO Center= 2.5D-01, -8.8D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.959284 6 Cl px 35 -0.861496 6 Cl px + 7 -0.686931 1 C px 33 -0.423280 6 Cl pz + 37 0.381219 6 Cl pz 3 0.298132 1 C px + 23 -0.296225 5 H s 27 -0.280179 6 Cl px + 9 0.267399 1 C pz 21 0.268596 4 H s + + Vector 26 Occ=0.000000D+00 E= 9.223352D-01 + MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.061207 6 Cl py 32 1.044781 6 Cl py + 34 -0.414964 6 Cl s 30 0.392634 6 Cl s + 35 0.374927 6 Cl px 31 -0.367994 6 Cl px + 37 0.358816 6 Cl pz 33 -0.352631 6 Cl pz + 8 -0.316773 1 C py 28 -0.297418 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.340486D-01 + MO Center= 3.1D-02, 1.3D-01, -1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.179400 1 C px 3 -0.614786 1 C px + 9 0.601757 1 C pz 35 -0.565883 6 Cl px + 31 0.532164 6 Cl px 23 0.462202 5 H s + 36 -0.419348 6 Cl py 32 0.373799 6 Cl py + 19 -0.278857 3 H s 5 -0.273623 1 C pz + + Vector 28 Occ=0.000000D+00 E= 9.355457D-01 + MO Center= -1.3D-01, 1.8D-01, 3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.202541 1 C pz 37 -0.633011 6 Cl pz + 5 -0.609817 1 C pz 33 0.595628 6 Cl pz + 7 -0.516948 1 C px 21 0.482960 4 H s + 35 0.325265 6 Cl px 31 -0.296614 6 Cl px + 3 0.280000 1 C px 19 -0.206743 3 H s + + + center of mass + -------------- + x = 0.24624154 y = 0.31271225 z = 0.49038572 + + moments of inertia (a.u.) + ------------------ + 892.552538456178 82.598539955935 -3.825252304041 + 82.598539955935 42.978891071630 -49.588312661587 + -3.825252304041 -49.588312661587 886.150551759386 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.35 1.99 0.44 1.45 1.11 1.36 + 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 + 3 H 1 0.67 0.51 0.16 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.794323 0.000000 7.618574 + 1 0 1 0 -0.216846 0.000000 11.802870 + 1 0 0 1 -1.492286 0.000000 15.495631 + + 2 2 0 0 -19.784486 0.000000 13.889756 + 2 1 1 0 1.720438 0.000000 -37.803646 + 2 1 0 1 -0.253712 0.000000 5.972072 + 2 0 2 0 -46.253484 0.000000 422.812485 + 2 0 1 1 -3.184944 0.000000 27.393232 + 2 0 0 2 -20.570359 0.000000 22.737294 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.364221 1.627007 -0.336675 0.027853 0.021379 0.054739 + 2 F -0.022586 5.291334 1.166362 0.011819 0.014208 0.023561 + 3 H 0.469179 2.140228 1.208812 -0.046024 -0.007396 -0.081629 + 4 H 0.648642 1.378035 -2.055931 -0.002600 -0.016880 0.004729 + 5 H -2.264887 0.977343 -0.369391 0.009396 -0.015418 -0.002217 + 6 Cl 0.656132 -2.945693 0.484408 -0.000444 0.004107 0.000816 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.63166584210740 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.37847942 1.42560477 -0.40661149 2.000 + 2 0.13138764 5.38535155 1.45587801 1.720 + 3 0.36916803 2.25193558 1.06988787 1.300 + 4 0.61441135 1.28090855 -2.14566706 1.300 + 5 -2.30870223 0.88380059 -0.46288944 1.300 + 6 0.69447340 -2.75934464 0.58698829 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 107.971 angstrom**2 + molecular volume = 66.906 angstrom**3 + G(cav/disp) = 1.400 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 102.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 102.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6262381185 2.98D-06 1.13D-06 102.1 + 2 -595.6262381163 5.79D-08 2.86D-08 102.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6262381163 + (electrostatic) solvation energy = 595.6262381163 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.626238116337 + One-electron energy = -1001.202061355906 + Two-electron energy = 318.576435023759 + Nuclear repulsion energy = 80.512337152907 + COSMO energy = 6.487051062902 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0282 + 2 -25.8504 + 3 -11.2471 + 4 -10.4176 + 5 -7.8809 + 6 -7.8794 + 7 -7.8794 + 8 -1.2736 + 9 -1.0193 + 10 -0.9392 + 11 -0.6542 + 12 -0.6238 + 13 -0.4264 + 14 -0.4040 + 15 -0.4029 + 16 -0.3790 + 17 -0.3742 + 18 -0.3453 + 19 0.1093 + 20 0.3008 + 21 0.3458 + 22 0.4460 + 23 0.7329 + 24 0.8150 + 25 0.8254 + 26 0.9095 + 27 0.9340 + 28 0.9386 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.273582D+00 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.820296 2 F s 10 -0.251927 2 F s + 11 0.230336 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.019257D+00 + MO Center= 1.6D-01, -6.5D-01, 1.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.455134 6 Cl s 34 0.409469 6 Cl s + 26 -0.369643 6 Cl s 6 0.362234 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.391828D-01 + MO Center= 1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508303 1 C s 34 -0.371347 6 Cl s + 30 -0.338158 6 Cl s 26 0.286430 6 Cl s + 2 0.194567 1 C s 1 -0.175149 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.541570D-01 + MO Center= -1.4D-01, 9.0D-01, -5.4D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.343468 1 C pz 9 0.257850 1 C pz + 19 0.255181 3 H s 3 0.187123 1 C px + 4 0.157321 1 C py + + Vector 12 Occ=2.000000D+00 E=-6.237657D-01 + MO Center= -2.9D-01, 6.6D-01, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.348861 1 C px 7 0.256190 1 C px + 21 0.234223 4 H s 23 -0.228183 5 H s + 5 -0.210511 1 C pz 22 0.163333 4 H s + 24 -0.161007 5 H s 9 -0.156165 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.264385D-01 + MO Center= 2.4D-01, -5.7D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.463219 6 Cl py 36 0.437666 6 Cl py + 28 -0.220472 6 Cl py 8 -0.176370 1 C py + 17 0.166995 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.040131D-01 + MO Center= 3.6D-01, -1.4D+00, 3.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.504585 6 Cl pz 37 0.497348 6 Cl pz + 31 0.241313 6 Cl px 29 -0.237988 6 Cl pz + 35 0.237866 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.028538D-01 MO Center= 3.6D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.500272 6 Cl px 35 0.489900 6 Cl px - 33 -0.273158 6 Cl pz 37 -0.267464 6 Cl pz - 27 -0.235456 6 Cl px + 31 0.507230 6 Cl px 35 0.499652 6 Cl px + 33 -0.254894 6 Cl pz 37 -0.251206 6 Cl pz + 27 -0.239051 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.756694D-01 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 5.0D-01 + Vector 16 Occ=2.000000D+00 E=-3.789965D-01 + MO Center= 6.9D-02, 2.8D+00, 7.6D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.549079 2 F px 12 0.440164 2 F px - 18 -0.317480 2 F pz 14 -0.254516 2 F pz + 16 0.554010 2 F px 12 0.444479 2 F px + 18 -0.307688 2 F pz 14 -0.247063 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.710043D-01 - MO Center= 7.1D-02, 2.7D+00, 7.4D-01, r^2= 8.8D-01 + Vector 17 Occ=2.000000D+00 E=-3.742371D-01 + MO Center= 7.5D-02, 2.7D+00, 7.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.491566 2 F pz 14 0.392526 2 F pz - 16 0.314566 2 F px 12 0.252672 2 F px - 20 0.240135 3 H s 17 -0.210844 2 F py - 6 -0.186217 1 C s 13 -0.178610 2 F py + 18 0.482650 2 F pz 14 0.385817 2 F pz + 16 0.301308 2 F px 20 0.251252 3 H s + 17 -0.244804 2 F py 12 0.242245 2 F px + 13 -0.206024 2 F py 6 -0.198414 1 C s - Vector 18 Occ=2.000000D+00 E=-3.420770D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.453026D-01 + MO Center= 1.1D-01, 2.0D+00, 6.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.529840 2 F py 13 0.426040 2 F py - 36 -0.254608 6 Cl py 32 -0.218196 6 Cl py - 6 0.213277 1 C s 18 0.209098 2 F pz - 14 0.164997 2 F pz + 17 0.515750 2 F py 13 0.414839 2 F py + 36 -0.264832 6 Cl py 18 0.233071 2 F pz + 32 -0.228059 6 Cl py 6 0.197584 1 C s + 14 0.184079 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.173855D-01 - MO Center= -1.0D-01, 4.5D-01, -1.1D-01, r^2= 2.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.093098D-01 + MO Center= -1.2D-01, 5.3D-01, -1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.738707 1 C py 4 0.407044 1 C py - 36 0.406824 6 Cl py 32 0.233915 6 Cl py - 7 -0.181241 1 C px 6 -0.166886 1 C s - 34 0.161054 6 Cl s + 8 0.724406 1 C py 4 0.409275 1 C py + 36 0.379982 6 Cl py 32 0.225844 6 Cl py + 7 -0.184392 1 C px 9 -0.153056 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.020519D-01 - MO Center= -4.3D-01, 5.7D-01, -6.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.008273D-01 + MO Center= -4.4D-01, 5.6D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.090929 1 C s 22 -1.367770 4 H s - 24 -1.349960 5 H s 9 -0.546811 1 C pz - 20 -0.295561 3 H s 7 -0.283945 1 C px - 8 -0.155575 1 C py 1 -0.150386 1 C s + 6 2.092968 1 C s 24 -1.371927 5 H s + 22 -1.362518 4 H s 9 -0.538871 1 C pz + 7 -0.283562 1 C px 20 -0.277024 3 H s + 8 -0.222756 1 C py - Vector 21 Occ=0.000000D+00 E= 3.477203D-01 - MO Center= -4.6D-01, 5.8D-01, -6.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.457552D-01 + MO Center= -4.4D-01, 5.7D-01, -6.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.556217 5 H s 22 1.540166 4 H s - 7 -1.251291 1 C px 9 0.723450 1 C pz - 3 -0.257602 1 C px 8 -0.167493 1 C py + 22 1.552459 4 H s 24 -1.543457 5 H s + 7 -1.242698 1 C px 9 0.725272 1 C pz + 3 -0.259121 1 C px 8 -0.165736 1 C py + 5 0.151352 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.463302D-01 - MO Center= 2.4D-01, 1.2D+00, 6.5D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.459707D-01 + MO Center= 2.5D-01, 1.2D+00, 6.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.533856 3 H s 9 -1.275329 1 C pz - 6 -1.161729 1 C s 8 -0.688565 1 C py - 7 -0.656356 1 C px 24 -0.467359 5 H s - 22 -0.442934 4 H s 15 -0.302713 2 F s - 17 0.268274 2 F py 5 -0.189787 1 C pz + 20 2.641497 3 H s 9 -1.325131 1 C pz + 6 -1.257553 1 C s 7 -0.687047 1 C px + 8 -0.683079 1 C py 24 -0.474714 5 H s + 22 -0.447607 4 H s 15 -0.291402 2 F s + 17 0.258664 2 F py 5 -0.183556 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.344451D-01 - MO Center= 4.5D-01, -1.7D+00, 3.9D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.329455D-01 + MO Center= 4.5D-01, -1.7D+00, 3.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.725696 6 Cl s 34 -1.624647 6 Cl s - 26 -0.403661 6 Cl s 32 -0.386339 6 Cl py - 36 0.322046 6 Cl py 6 -0.230103 1 C s + 30 1.730236 6 Cl s 34 -1.621762 6 Cl s + 26 -0.406124 6 Cl s 32 -0.367651 6 Cl py + 36 0.313959 6 Cl py 6 -0.258792 1 C s - Vector 24 Occ=0.000000D+00 E= 8.163369D-01 - MO Center= 2.1D-01, -9.1D-01, 1.6D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.149825D-01 + MO Center= 1.8D-01, -8.4D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.915169 6 Cl pz 37 -0.803231 6 Cl pz - 9 -0.615010 1 C pz 32 0.392855 6 Cl py - 31 0.380890 6 Cl px 36 -0.368564 6 Cl py - 35 -0.330785 6 Cl px 19 0.322576 3 H s - 8 -0.300631 1 C py 5 0.285783 1 C pz + 33 0.897861 6 Cl pz 37 -0.785237 6 Cl pz + 9 -0.704627 1 C pz 32 0.395424 6 Cl py + 36 -0.366493 6 Cl py 31 0.351599 6 Cl px + 19 0.341356 3 H s 8 -0.336099 1 C py + 5 0.304945 1 C pz 35 -0.304226 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.250315D-01 - MO Center= 2.7D-01, -9.6D-01, 2.2D-01, r^2= 2.7D+00 + Vector 25 Occ=0.000000D+00 E= 8.253935D-01 + MO Center= 2.7D-01, -9.2D-01, 2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.972942 6 Cl px 35 -0.871220 6 Cl px - 7 -0.552867 1 C px 33 -0.472321 6 Cl pz - 37 0.425369 6 Cl pz 27 -0.283545 6 Cl px - 3 0.263475 1 C px 9 0.260390 1 C pz - 23 -0.261179 5 H s 21 0.250494 4 H s + 31 0.969574 6 Cl px 35 -0.868078 6 Cl px + 7 -0.595798 1 C px 33 -0.452231 6 Cl pz + 37 0.407356 6 Cl pz 27 -0.282700 6 Cl px + 3 0.275389 1 C px 23 -0.272525 5 H s + 9 0.260416 1 C pz 21 0.255216 4 H s - Vector 26 Occ=0.000000D+00 E= 9.078315D-01 - MO Center= 1.4D-01, -7.3D-01, 7.6D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 9.094969D-01 + MO Center= 1.6D-01, -7.7D-01, 9.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.197162 6 Cl py 32 -0.994509 6 Cl py - 34 0.786808 6 Cl s 8 0.637849 1 C py - 30 -0.634637 6 Cl s 35 -0.361175 6 Cl px - 37 -0.324735 6 Cl pz 31 0.311139 6 Cl px - 21 -0.283872 4 H s 33 0.282753 6 Cl pz + 36 1.156508 6 Cl py 32 -0.989393 6 Cl py + 34 0.721795 6 Cl s 8 0.613838 1 C py + 30 -0.595848 6 Cl s 35 -0.376137 6 Cl px + 37 -0.377391 6 Cl pz 33 0.338070 6 Cl pz + 31 0.332930 6 Cl px 28 0.276518 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.407664D-01 - MO Center= 1.9D-02, 2.9D-01, 1.8D-02, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.340076D-01 + MO Center= 1.3D-02, 2.9D-01, 1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.249364 1 C px 3 -0.641350 1 C px - 35 -0.624716 6 Cl px 9 -0.545655 1 C pz - 31 0.528720 6 Cl px 23 0.454525 5 H s - 21 -0.395165 4 H s 37 0.287995 6 Cl pz - 5 0.283201 1 C pz 33 -0.244982 6 Cl pz + 7 1.217694 1 C px 3 -0.629398 1 C px + 35 -0.629492 6 Cl px 9 -0.544257 1 C pz + 31 0.545384 6 Cl px 23 0.446873 5 H s + 21 -0.392815 4 H s 37 0.298168 6 Cl pz + 5 0.287239 1 C pz 33 -0.259653 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.483201D-01 - MO Center= -1.3D-01, 6.2D-02, -1.7D-01, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 9.386347D-01 + MO Center= -1.1D-01, 4.5D-02, -1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.301652 1 C pz 37 -0.669901 6 Cl pz - 5 -0.660893 1 C pz 33 0.574115 6 Cl pz - 7 0.540395 1 C px 19 -0.425565 3 H s - 8 0.405957 1 C py 3 -0.292330 1 C px - 35 -0.277696 6 Cl px 20 -0.274656 3 H s + 9 1.291263 1 C pz 37 -0.658806 6 Cl pz + 5 -0.639290 1 C pz 33 0.581551 6 Cl pz + 7 0.563535 1 C px 19 -0.405446 3 H s + 8 0.356877 1 C py 3 -0.292704 1 C px + 20 -0.280324 3 H s 36 -0.277882 6 Cl py center of mass -------------- - x = 0.30068475 y = 0.39131565 z = 0.59854546 + x = 0.30299502 y = 0.39687097 z = 0.60523515 moments of inertia (a.u.) ------------------ - 867.421450282150 68.236860945430 -6.897156313038 - 68.236860945430 52.641678313282 -67.686537006025 - -6.897156313038 -67.686537006025 851.313234308418 + 873.356255667252 68.764099418365 -7.230513941503 + 68.764099418365 53.506873869111 -68.034548495085 + -7.230513941503 -68.034548495085 856.785433282917 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.43 1.99 0.43 1.45 1.16 1.40 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.47 0.18 - 4 H 1 0.72 0.48 0.24 + 1 C 6 6.41 1.99 0.44 1.46 1.15 1.37 + 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 + 3 H 1 0.66 0.49 0.16 + 4 H 1 0.71 0.48 0.23 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.69 2.00 1.96 5.91 1.07 2.94 0.95 2.86 + 6 Cl 17 17.72 2.00 1.96 5.91 1.07 2.94 0.96 2.89 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -46207,19 +48621,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.850176 0.000000 9.318910 - 1 0 1 0 -1.615861 0.000000 14.362896 - 1 0 0 1 -1.886863 0.000000 18.892963 + 1 1 0 0 -0.883202 0.000000 9.392537 + 1 0 1 0 -1.497581 0.000000 14.529578 + 1 0 0 1 -1.934599 0.000000 19.103365 - 2 2 0 0 -19.602386 0.000000 14.940559 - 2 1 1 0 0.686966 0.000000 -29.684797 - 2 1 0 1 -0.448753 0.000000 9.453126 - 2 0 2 0 -48.005391 0.000000 407.517069 - 2 0 1 1 -5.413479 0.000000 38.480548 - 2 0 0 2 -21.250814 0.000000 31.348419 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.609024 0.000000 15.057723 + 2 1 1 0 0.706171 0.000000 -29.868295 + 2 1 0 1 -0.472650 0.000000 9.720256 + 2 0 2 0 -48.133100 0.000000 410.142948 + 2 0 1 1 -5.445822 0.000000 38.802593 + 2 0 0 2 -21.280901 0.000000 31.888477 NWChem Gradients Module ----------------------- @@ -46236,42 +48647,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.367143 1.371987 -0.399443 0.010646 0.057942 0.032304 - 2 F 0.124049 5.376305 1.438394 0.002069 0.003248 0.005219 - 3 H 0.378320 2.275297 1.093590 -0.021905 -0.032239 -0.046609 - 4 H 0.615905 1.294691 -2.152913 -0.000726 -0.008780 0.005000 - 5 H -2.318874 0.898455 -0.462387 0.007822 -0.009237 0.001636 - 6 Cl 0.689998 -2.748483 0.580340 0.002093 -0.010934 0.002451 + 1 C -0.378479 1.425605 -0.406611 0.021521 0.069835 0.054831 + 2 F 0.131388 5.385352 1.455878 0.003454 0.002922 0.006317 + 3 H 0.369168 2.251936 1.069888 -0.034443 -0.042080 -0.070309 + 4 H 0.614411 1.280909 -2.145667 -0.001799 -0.011855 0.006512 + 5 H -2.308702 0.883801 -0.462889 0.009599 -0.010965 0.000378 + 6 Cl 0.694473 -2.759345 0.586988 0.001667 -0.007857 0.002271 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 6 - neb: final energy -595.63218289938698 + neb: final energy -595.62623811633705 neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.41265434 1.27251811 -0.49709713 2.000 + 2 0.29301250 5.46901946 1.75436997 1.720 + 3 0.26412162 2.34083582 0.91845836 1.300 + 4 0.58126786 1.17410124 -2.23795130 1.300 + 5 -2.35328430 0.78290795 -0.56285851 1.300 + 6 0.74979670 -2.57112659 0.72266248 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 104.635 angstrom**2 + molecular volume = 64.795 angstrom**3 + G(cav/disp) = 1.383 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -46280,31 +48717,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38517685 1.20334287 -0.46548621 2.000 - 2 0.29040615 5.45888768 1.74656323 1.720 - 3 0.26808284 2.37403792 0.93426823 1.300 - 4 0.57580979 1.18411954 -2.24141265 1.300 - 5 -2.35924850 0.79709670 -0.56951909 1.300 - 6 0.73238309 -2.54923328 0.69316745 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 181 ) 181 - 2 ( 28, 463 ) 463 - 3 ( 5, 27 ) 27 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 462 ) 462 - number of -cosmo- surface points = 110 - molecular surface = 90.416 angstrom**2 - molecular volume = 55.793 angstrom**3 - G(cav/disp) = 1.312 kcal/mol ...... end of -cosmo- initialization ...... @@ -46340,7 +48752,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 102.9s + Forming initial guess at 102.4s Loading old vectors from job with title : @@ -46348,7 +48760,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 102.9s + Starting SCF solution at 102.4s @@ -46362,289 +48774,271 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.879D+04 #integrals = 1.768D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6401332050 4.99D-02 1.58D-02 101.0 - 2 -595.6403827921 3.36D-03 2.74D-03 101.1 - 3 -595.6403848210 7.29D-04 6.13D-04 101.2 - 4 -595.6403843438 1.57D-04 1.33D-04 101.2 - 5 -595.6403839704 3.19D-05 2.69D-05 101.3 - 6 -595.6403840434 6.25D-06 5.07D-06 101.4 - 7 -595.6403840321 4.64D-07 2.00D-07 101.5 + 1 -595.6348444859 3.70D-06 1.18D-06 102.4 + 2 -595.6348444775 2.73D-07 1.73D-07 102.5 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6403840321 - (electrostatic) solvation energy = 595.6403840321 (******** kcal/mol) + sol phase energy = -595.6348444775 + (electrostatic) solvation energy = 595.6348444775 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.640384032090 - One-electron energy = -1002.948178011480 - Two-electron energy = 319.428107715311 - Nuclear repulsion energy = 81.471034962921 - COSMO energy = 6.408651301158 + Total SCF energy = -595.634844477513 + One-electron energy = -1001.754902205131 + Two-electron energy = 318.828428849543 + Nuclear repulsion energy = 80.827556845079 + COSMO energy = 6.464072032996 - Time for solution = 0.6s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -104.0537 - 2 -25.8204 - 3 -11.2287 - 4 -10.4440 - 5 -7.9075 - 6 -7.9052 - 7 -7.9052 - 8 -1.2481 - 9 -1.0455 - 10 -0.9243 - 11 -0.6240 - 12 -0.6095 - 13 -0.4483 - 14 -0.4209 - 15 -0.4190 - 16 -0.3554 - 17 -0.3535 - 18 -0.3330 - 19 0.1298 - 20 0.3047 - 21 0.3468 - 22 0.4837 - 23 0.7314 - 24 0.8099 - 25 0.8173 - 26 0.8857 - 27 0.9450 - 28 0.9555 + 1 -104.0484 + 2 -25.8221 + 3 -11.2362 + 4 -10.4384 + 5 -7.9018 + 6 -7.8998 + 7 -7.8997 + 8 -1.2499 + 9 -1.0394 + 10 -0.9333 + 11 -0.6376 + 12 -0.6193 + 13 -0.4398 + 14 -0.4177 + 15 -0.4168 + 16 -0.3574 + 17 -0.3551 + 18 -0.3362 + 19 0.1157 + 20 0.3044 + 21 0.3473 + 22 0.4774 + 23 0.7298 + 24 0.8097 + 25 0.8182 + 26 0.8896 + 27 0.9373 + 28 0.9428 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.248061D+00 + Vector 8 Occ=2.000000D+00 E=-1.249925D+00 MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.822615 2 F s 10 -0.252345 2 F s - 11 0.229591 2 F s + 15 0.823406 2 F s 10 -0.252405 2 F s + 11 0.229463 2 F s - Vector 9 Occ=2.000000D+00 E=-1.045457D+00 - MO Center= 2.2D-01, -8.0D-01, 1.9D-01, r^2= 1.6D+00 + Vector 9 Occ=2.000000D+00 E=-1.039389D+00 + MO Center= 2.1D-01, -7.4D-01, 1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.495745 6 Cl s 34 0.428864 6 Cl s - 26 -0.399112 6 Cl s 6 0.318984 1 C s + 30 0.483501 6 Cl s 34 0.423839 6 Cl s + 26 -0.390335 6 Cl s 6 0.335223 1 C s - Vector 10 Occ=2.000000D+00 E=-9.242930D-01 - MO Center= -7.2D-02, 1.7D-01, -1.2D-01, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.333224D-01 + MO Center= -5.6D-02, 1.2D-01, -8.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.566337 1 C s 34 -0.331411 6 Cl s - 30 -0.291879 6 Cl s 26 0.245753 6 Cl s - 2 0.195458 1 C s 1 -0.186070 1 C s + 6 0.550240 1 C s 34 -0.343036 6 Cl s + 30 -0.307721 6 Cl s 26 0.259206 6 Cl s + 2 0.196751 1 C s 1 -0.183539 1 C s - Vector 11 Occ=2.000000D+00 E=-6.239874D-01 - MO Center= -1.4D-01, 8.2D-01, -6.0D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.376092D-01 + MO Center= -1.6D-01, 8.3D-01, -8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.316128 1 C pz 9 0.258740 1 C pz - 19 0.247023 3 H s 4 0.188568 1 C py - 3 0.176367 1 C px + 5 0.322572 1 C pz 9 0.257008 1 C pz + 19 0.251783 3 H s 4 0.190392 1 C py + 3 0.181791 1 C px - Vector 12 Occ=2.000000D+00 E=-6.094881D-01 - MO Center= -2.8D-01, 5.4D-01, -4.5D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.193427D-01 + MO Center= -2.9D-01, 5.7D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.335662 1 C px 7 0.256387 1 C px - 21 0.231510 4 H s 23 -0.220003 5 H s - 5 -0.210232 1 C pz 22 0.169447 4 H s - 9 -0.161874 1 C pz 24 -0.162139 5 H s + 3 0.340530 1 C px 7 0.251427 1 C px + 21 0.235438 4 H s 23 -0.221862 5 H s + 5 -0.215319 1 C pz 9 -0.167566 1 C pz + 22 0.161113 4 H s 24 -0.161346 5 H s - Vector 13 Occ=2.000000D+00 E=-4.482729D-01 - MO Center= 2.5D-01, -8.0D-01, 2.5D-01, r^2= 2.5D+00 + Vector 13 Occ=2.000000D+00 E=-4.397855D-01 + MO Center= 2.7D-01, -8.2D-01, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.475430 6 Cl py 36 0.422751 6 Cl py - 28 -0.225588 6 Cl py 8 -0.182551 1 C py - 4 -0.153338 1 C py + 32 0.476482 6 Cl py 36 0.435695 6 Cl py + 28 -0.226343 6 Cl py 8 -0.175837 1 C py - Vector 14 Occ=2.000000D+00 E=-4.208967D-01 - MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.5D+00 + Vector 14 Occ=2.000000D+00 E=-4.176857D-01 + MO Center= 3.9D-01, -1.3D+00, 3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.487963 6 Cl pz 37 0.462196 6 Cl pz - 31 0.269273 6 Cl px 35 0.255244 6 Cl px - 29 -0.228194 6 Cl pz 32 0.154262 6 Cl py + 33 0.497235 6 Cl pz 37 0.476169 6 Cl pz + 31 0.245387 6 Cl px 35 0.235136 6 Cl px + 29 -0.233057 6 Cl pz 32 0.161231 6 Cl py + 36 0.152728 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.190481D-01 - MO Center= 3.7D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-4.167967D-01 + MO Center= 3.8D-01, -1.3D+00, 3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.498650 6 Cl px 35 0.472673 6 Cl px - 33 -0.292807 6 Cl pz 37 -0.277363 6 Cl pz - 27 -0.232952 6 Cl px + 31 0.509675 6 Cl px 35 0.487819 6 Cl px + 33 -0.269102 6 Cl pz 37 -0.258595 6 Cl pz + 27 -0.238711 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.553511D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.574146D-01 + MO Center= 1.5D-01, 2.9D+00, 9.3D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.564119 2 F px 12 0.448484 2 F px - 18 -0.300368 2 F pz 14 -0.238983 2 F pz + 16 0.569824 2 F px 12 0.452740 2 F px + 18 -0.289854 2 F pz 14 -0.230616 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.534521D-01 - MO Center= 1.6D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 + Vector 17 Occ=2.000000D+00 E=-3.551325D-01 + MO Center= 1.6D-01, 2.8D+00, 9.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.528181 2 F pz 14 0.417341 2 F pz - 16 0.305141 2 F px 12 0.242134 2 F px - 17 -0.186293 2 F py 13 -0.155714 2 F py - 20 0.151901 3 H s + 18 0.526560 2 F pz 14 0.415680 2 F pz + 16 0.293172 2 F px 12 0.232412 2 F px + 17 -0.205267 2 F py 13 -0.171062 2 F py + 20 0.168447 3 H s - Vector 18 Occ=2.000000D+00 E=-3.329979D-01 - MO Center= 1.5D-01, 2.5D+00, 8.3D-01, r^2= 1.7D+00 + Vector 18 Occ=2.000000D+00 E=-3.362247D-01 + MO Center= 1.5D-01, 2.5D+00, 8.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.552940 2 F py 13 0.449996 2 F py - 6 0.294668 1 C s 20 -0.267796 3 H s - 18 0.194480 2 F pz 9 0.190073 1 C pz - 14 0.157154 2 F pz + 17 0.550198 2 F py 13 0.447097 2 F py + 6 0.284134 1 C s 20 -0.261730 3 H s + 18 0.210704 2 F pz 9 0.179683 1 C pz + 14 0.169671 2 F pz 36 -0.153125 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.298196D-01 - MO Center= -5.5D-02, 1.6D-01, -8.8D-02, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E= 1.156950D-01 + MO Center= -8.7D-02, 2.7D-01, -1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.775487 1 C py 36 0.524856 6 Cl py - 6 -0.374598 1 C s 4 0.366980 1 C py - 32 0.263849 6 Cl py 34 0.264822 6 Cl s - 7 -0.215247 1 C px 9 -0.202910 1 C pz - 37 -0.157460 6 Cl pz 35 -0.152667 6 Cl px + 8 0.755080 1 C py 36 0.472955 6 Cl py + 4 0.373430 1 C py 6 -0.265829 1 C s + 32 0.251740 6 Cl py 34 0.222581 6 Cl s + 7 -0.213424 1 C px 9 -0.209998 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.047266D-01 - MO Center= -4.8D-01, 5.1D-01, -7.3D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.044271D-01 + MO Center= -4.9D-01, 5.0D-01, -7.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.041604 1 C s 24 -1.383324 5 H s - 22 -1.358861 4 H s 9 -0.620485 1 C pz - 7 -0.353183 1 C px 20 -0.212168 3 H s + 6 2.072475 1 C s 24 -1.398594 5 H s + 22 -1.354430 4 H s 9 -0.580240 1 C pz + 7 -0.324616 1 C px 20 -0.221921 3 H s + 8 -0.176933 1 C py - Vector 21 Occ=0.000000D+00 E= 3.467800D-01 - MO Center= -4.5D-01, 5.2D-01, -7.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.472876D-01 + MO Center= -4.4D-01, 5.2D-01, -7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.544369 4 H s 24 -1.521443 5 H s - 7 -1.250117 1 C px 9 0.724854 1 C pz - 3 -0.252064 1 C px 8 -0.161899 1 C py + 22 1.576357 4 H s 24 -1.541212 5 H s + 7 -1.263723 1 C px 9 0.736628 1 C pz + 3 -0.252993 1 C px 8 -0.162313 1 C py - Vector 22 Occ=0.000000D+00 E= 4.837066D-01 - MO Center= 1.8D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.773767D-01 + MO Center= 1.8D-01, 1.2D+00, 5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.484924 3 H s 6 -1.194532 1 C s - 9 -1.167927 1 C pz 8 -0.856963 1 C py - 7 -0.566424 1 C px 24 -0.393344 5 H s - 22 -0.370711 4 H s 15 -0.346257 2 F s - 17 0.324870 2 F py 5 -0.185488 1 C pz + 20 2.557271 3 H s 6 -1.235340 1 C s + 9 -1.227756 1 C pz 8 -0.830699 1 C py + 7 -0.603911 1 C px 24 -0.422126 5 H s + 22 -0.396321 4 H s 15 -0.329856 2 F s + 17 0.312821 2 F py 5 -0.183066 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.313892D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.297531D-01 + MO Center= 5.0D-01, -1.7D+00, 4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.706886 6 Cl s 34 -1.644700 6 Cl s - 32 -0.429286 6 Cl py 26 -0.392630 6 Cl s - 36 0.325529 6 Cl py 6 -0.209337 1 C s - 8 -0.157505 1 C py + 30 1.714366 6 Cl s 34 -1.634372 6 Cl s + 32 -0.405687 6 Cl py 26 -0.397209 6 Cl s + 36 0.323034 6 Cl py 6 -0.241546 1 C s - Vector 24 Occ=0.000000D+00 E= 8.098708D-01 - MO Center= 2.7D-01, -9.4D-01, 2.6D-01, r^2= 2.5D+00 + Vector 24 Occ=0.000000D+00 E= 8.096733D-01 + MO Center= 2.3D-01, -8.8D-01, 2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.906670 6 Cl pz 37 -0.796066 6 Cl pz - 32 0.496064 6 Cl py 36 -0.485880 6 Cl py - 9 -0.428669 1 C pz 31 0.395104 6 Cl px - 35 -0.340022 6 Cl px 8 -0.316209 1 C py - 19 0.295654 3 H s 29 -0.264136 6 Cl pz + 33 0.927417 6 Cl pz 37 -0.811886 6 Cl pz + 9 -0.558456 1 C pz 32 0.464281 6 Cl py + 36 -0.440955 6 Cl py 8 -0.343149 1 C py + 19 0.313305 3 H s 31 0.296000 6 Cl px + 29 -0.270698 6 Cl pz 5 0.268685 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.172613D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 + Vector 25 Occ=0.000000D+00 E= 8.182006D-01 + MO Center= 3.1D-01, -9.7D-01, 2.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.993907 6 Cl px 35 -0.898724 6 Cl px - 33 -0.513164 6 Cl pz 37 0.466628 6 Cl pz - 7 -0.416247 1 C px 27 -0.288413 6 Cl px - 23 -0.231099 5 H s 21 0.225878 4 H s - 3 0.220436 1 C px 9 0.213745 1 C pz + 31 1.011751 6 Cl px 35 -0.909969 6 Cl px + 7 -0.490721 1 C px 33 -0.425854 6 Cl pz + 37 0.389437 6 Cl pz 27 -0.294059 6 Cl px + 23 -0.248589 5 H s 3 0.236336 1 C px + 21 0.220235 4 H s 32 0.212008 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.857074D-01 - MO Center= 1.4D-01, -6.2D-01, 8.7D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 8.895707D-01 + MO Center= 1.2D-01, -5.8D-01, 9.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.213695 6 Cl py 34 1.025019 6 Cl s - 32 -0.884407 6 Cl py 8 0.849081 1 C py - 30 -0.747160 6 Cl s 37 -0.505009 6 Cl pz - 35 -0.447027 6 Cl px 33 0.400061 6 Cl pz - 31 0.346591 6 Cl px 4 -0.344717 1 C py + 36 1.154828 6 Cl py 34 0.912505 6 Cl s + 32 -0.883640 6 Cl py 8 0.796890 1 C py + 30 -0.687560 6 Cl s 37 -0.495077 6 Cl pz + 35 -0.435752 6 Cl px 33 0.403521 6 Cl pz + 31 0.353380 6 Cl px 4 -0.349402 1 C py - Vector 27 Occ=0.000000D+00 E= 9.450301D-01 - MO Center= -2.9D-02, 3.4D-01, -5.6D-03, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.372608D-01 + MO Center= -1.0D-01, 3.1D-01, 2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.239387 1 C px 9 -0.665098 1 C pz - 3 -0.638398 1 C px 35 -0.583645 6 Cl px - 23 0.456175 5 H s 31 0.443874 6 Cl px - 21 -0.439513 4 H s 5 0.345283 1 C pz - 37 0.322208 6 Cl pz 33 -0.247615 6 Cl pz + 7 1.040111 1 C px 9 -0.950864 1 C pz + 3 -0.524243 1 C px 35 -0.506931 6 Cl px + 5 0.489813 1 C pz 21 -0.480126 4 H s + 37 0.460900 6 Cl pz 31 0.400330 6 Cl px + 23 0.373509 5 H s 33 -0.375076 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.554614D-01 - MO Center= -1.4D-01, 1.2D-01, -2.3D-01, r^2= 2.9D+00 + Vector 28 Occ=0.000000D+00 E= 9.428453D-01 + MO Center= -5.1D-02, 1.2D-01, -2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.277983 1 C pz 5 -0.657132 1 C pz - 7 0.633803 1 C px 37 -0.580310 6 Cl pz - 8 0.533884 1 C py 33 0.444196 6 Cl pz - 19 -0.431787 3 H s 3 -0.337158 1 C px - 36 -0.311549 6 Cl py 20 -0.279302 3 H s + 9 1.041082 1 C pz 7 0.915057 1 C px + 8 0.550074 1 C py 5 -0.527326 1 C pz + 37 -0.495709 6 Cl pz 3 -0.471229 1 C px + 19 -0.407609 3 H s 33 0.404297 6 Cl pz + 35 -0.405218 6 Cl px 23 0.354516 5 H s center of mass -------------- - x = 0.36205607 y = 0.48406252 z = 0.72392329 + x = 0.36692977 y = 0.48694911 z = 0.73544164 moments of inertia (a.u.) ------------------ - 849.805035708707 53.389161222675 -11.763514313963 - 53.389161222675 66.582413794021 -87.550025004367 - -11.763514313963 -87.550025004367 821.446448441963 + 858.618491594849 56.143188213492 -12.826456201447 + 56.143188213492 68.639952099140 -84.086132307722 + -12.826456201447 -84.086132307722 830.052979353868 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.55 1.99 0.41 1.48 1.21 1.47 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 + 1 C 6 6.50 1.99 0.42 1.48 1.19 1.42 + 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 + 3 H 1 0.66 0.47 0.19 + 4 H 1 0.71 0.48 0.23 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.53 2.00 1.96 5.91 1.09 2.95 0.93 2.70 + 6 Cl 17 17.59 2.00 1.96 5.91 1.08 2.95 0.94 2.76 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -46653,19 +49047,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.908945 0.000000 11.237751 - 1 0 1 0 -2.548018 0.000000 17.368335 - 1 0 0 1 -2.196408 0.000000 22.833335 + 1 1 0 0 -0.968503 0.000000 11.399836 + 1 0 1 0 -2.389092 0.000000 17.444977 + 1 0 0 1 -2.306015 0.000000 23.209658 - 2 2 0 0 -19.608764 0.000000 16.737213 - 2 1 1 0 -0.398686 0.000000 -20.814892 - 2 1 0 1 -0.757321 0.000000 14.574442 - 2 0 2 0 -48.334867 0.000000 395.032890 - 2 0 1 1 -7.384335 0.000000 51.517947 - 2 0 0 2 -22.195029 0.000000 43.143731 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.609800 0.000000 17.297305 + 2 1 1 0 -0.307472 0.000000 -22.042891 + 2 1 0 1 -0.817429 0.000000 15.334997 + 2 0 2 0 -48.789708 0.000000 398.760113 + 2 0 1 1 -7.409269 0.000000 50.051509 + 2 0 0 2 -22.208977 0.000000 44.229859 NWChem Gradients Module ----------------------- @@ -46682,42 +49073,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.385177 1.203343 -0.465486 0.006425 0.060344 0.025357 - 2 F 0.290406 5.458888 1.746563 -0.001093 0.004428 -0.000267 - 3 H 0.268083 2.374038 0.934268 -0.012715 -0.039341 -0.032987 - 4 H 0.575810 1.184120 -2.241413 0.000279 -0.004900 0.003341 - 5 H -2.359248 0.797097 -0.569519 0.004050 -0.005472 0.001463 - 6 Cl 0.732383 -2.549233 0.693167 0.003055 -0.015059 0.003093 + 1 C -0.412654 1.272518 -0.497097 0.124897 0.053544 0.010817 + 2 F 0.293013 5.469019 1.754370 -0.000461 0.003867 0.000704 + 3 H 0.264122 2.340836 0.918458 -0.019970 -0.050271 -0.046917 + 4 H 0.581268 1.174101 -2.237951 -0.036942 0.000000 0.017168 + 5 H -2.353284 0.782908 -0.562859 0.010698 -0.006510 0.002638 + 6 Cl 0.749797 -2.571127 0.722662 -0.078221 -0.000630 0.015590 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 7 - neb: final energy -595.64038403209020 + neb: final energy -595.63484447751262 neb: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.42219859 1.11297728 -0.55639331 2.000 + 2 0.46031239 5.55551195 2.06080201 1.720 + 3 0.15958891 2.41292194 0.76293324 1.300 + 4 0.52842165 1.08101951 -2.33139083 1.300 + 5 -2.39149026 0.68028312 -0.66568625 1.300 + 6 0.78762347 -2.37445815 0.82731877 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 108 + molecular surface = 103.804 angstrom**2 + molecular volume = 64.098 angstrom**3 + G(cav/disp) = 1.379 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -46726,31 +49143,1064 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 102.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 102.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6454661621 1.85D-06 7.86D-07 102.8 + 2 -595.6454661622 9.97D-08 3.61D-08 102.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6454661622 + (electrostatic) solvation energy = 595.6454661622 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.645466162169 + One-electron energy = -1002.906008451636 + Two-electron energy = 319.323845175417 + Nuclear repulsion energy = 81.477414539486 + COSMO energy = 6.459282574564 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0660 + 2 -25.8125 + 3 -11.2271 + 4 -10.4570 + 5 -7.9206 + 6 -7.9179 + 7 -7.9179 + 8 -1.2394 + 9 -1.0629 + 10 -0.9252 + 11 -0.6233 + 12 -0.6110 + 13 -0.4625 + 14 -0.4292 + 15 -0.4273 + 16 -0.3491 + 17 -0.3484 + 18 -0.3318 + 19 0.1363 + 20 0.3052 + 21 0.3446 + 22 0.4854 + 23 0.7288 + 24 0.8067 + 25 0.8124 + 26 0.8735 + 27 0.9418 + 28 0.9500 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.239440D+00 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.825714 2 F s 10 -0.252876 2 F s + 11 0.229630 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.062946D+00 + MO Center= 2.3D-01, -7.4D-01, 2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.497260 6 Cl s 34 0.418271 6 Cl s + 26 -0.398299 6 Cl s 6 0.326678 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.251684D-01 + MO Center= -7.9D-02, 1.5D-01, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572520 1 C s 34 -0.335564 6 Cl s + 30 -0.296790 6 Cl s 26 0.247720 6 Cl s + 2 0.190589 1 C s 1 -0.185292 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.232942D-01 + MO Center= -1.5D-01, 7.4D-01, -1.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.310712 1 C pz 9 0.256618 1 C pz + 19 0.247438 3 H s 4 0.212263 1 C py + 8 0.174776 1 C py 3 0.153687 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.109710D-01 + MO Center= -3.1D-01, 4.7D-01, -4.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.337545 1 C px 7 0.263419 1 C px + 21 0.224810 4 H s 23 -0.221129 5 H s + 5 -0.198408 1 C pz 22 0.162060 4 H s + 24 -0.162052 5 H s 9 -0.155985 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.625395D-01 + MO Center= 2.6D-01, -7.7D-01, 2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.457971 6 Cl py 36 0.388950 6 Cl py + 28 -0.216765 6 Cl py 8 -0.190825 1 C py + 4 -0.169760 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.291514D-01 + MO Center= 4.0D-01, -1.2D+00, 4.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.472379 6 Cl pz 37 0.439667 6 Cl pz + 31 0.256531 6 Cl px 35 0.239207 6 Cl px + 32 0.224588 6 Cl py 29 -0.219999 6 Cl pz + 36 0.209485 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.273460D-01 + MO Center= 3.9D-01, -1.2D+00, 4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.500301 6 Cl px 35 0.466853 6 Cl px + 33 -0.296718 6 Cl pz 37 -0.276135 6 Cl pz + 27 -0.232834 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.490751D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.587457 2 F px 12 0.465788 2 F px + 18 -0.260419 2 F pz 14 -0.206741 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.483572D-01 + MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.536194 2 F pz 14 0.423836 2 F pz + 16 0.258647 2 F px 17 -0.244423 2 F py + 12 0.204688 2 F px 13 -0.197011 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.318312D-01 + MO Center= 2.2D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.543393 2 F py 13 0.443319 2 F py + 20 -0.329187 3 H s 6 0.311902 1 C s + 18 0.228292 2 F pz 14 0.186689 2 F pz + 9 0.181727 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.363354D-01 + MO Center= -3.2D-02, 3.9D-02, -7.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.771704 1 C py 36 0.576565 6 Cl py + 6 -0.504068 1 C s 4 0.335492 1 C py + 34 0.334394 6 Cl s 9 -0.273630 1 C pz + 32 0.268902 6 Cl py 7 -0.258254 1 C px + 37 -0.224675 6 Cl pz 35 -0.195578 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.051945D-01 + MO Center= -5.3D-01, 4.5D-01, -7.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.030169 1 C s 24 -1.416964 5 H s + 22 -1.338018 4 H s 9 -0.634014 1 C pz + 7 -0.392001 1 C px 20 -0.187112 3 H s + 30 0.159419 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.445737D-01 + MO Center= -4.4D-01, 4.7D-01, -8.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.577399 4 H s 24 -1.490588 5 H s + 7 -1.246429 1 C px 9 0.742558 1 C pz + 3 -0.246633 1 C px 8 -0.169152 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.854063D-01 + MO Center= 1.1D-01, 1.2D+00, 4.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.392186 3 H s 6 -1.157417 1 C s + 9 -1.089328 1 C pz 8 -0.916860 1 C py + 7 -0.501208 1 C px 24 -0.367111 5 H s + 22 -0.359541 4 H s 15 -0.298054 2 F s + 17 0.298201 2 F py 5 -0.181894 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.288436D-01 + MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.696180 6 Cl s 34 -1.658226 6 Cl s + 32 -0.435788 6 Cl py 26 -0.386605 6 Cl s + 36 0.313908 6 Cl py 6 -0.205431 1 C s + 8 -0.191029 1 C py 33 0.183800 6 Cl pz + 31 0.156611 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 8.067432D-01 + MO Center= 3.0D-01, -9.2D-01, 3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.901193 6 Cl pz 37 -0.791434 6 Cl pz + 32 0.573811 6 Cl py 36 -0.559553 6 Cl py + 9 -0.373094 1 C pz 31 0.336308 6 Cl px + 8 -0.329203 1 C py 35 -0.286863 6 Cl px + 19 0.284401 3 H s 29 -0.261844 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.123511D-01 + MO Center= 3.4D-01, -9.7D-01, 3.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.015890 6 Cl px 35 -0.922471 6 Cl px + 33 -0.487438 6 Cl pz 37 0.447062 6 Cl pz + 7 -0.368324 1 C px 27 -0.294110 6 Cl px + 23 -0.222234 5 H s 21 0.213860 4 H s + 3 0.205934 1 C px 9 0.182632 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.734697D-01 + MO Center= 1.5D-01, -5.8D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.185202 6 Cl py 34 1.137451 6 Cl s + 8 0.933600 1 C py 32 -0.811312 6 Cl py + 30 -0.788598 6 Cl s 37 -0.631360 6 Cl pz + 35 -0.522865 6 Cl px 33 0.470469 6 Cl pz + 31 0.383659 6 Cl px 4 -0.364526 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.418083D-01 + MO Center= -6.1D-02, 3.4D-01, -3.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.235924 1 C px 9 -0.716506 1 C pz + 3 -0.637137 1 C px 35 -0.568223 6 Cl px + 23 0.455884 5 H s 21 -0.453578 4 H s + 31 0.406720 6 Cl px 5 0.366110 1 C pz + 37 0.345486 6 Cl pz 33 -0.251305 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.499548D-01 + MO Center= -1.4D-01, 1.2D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.244716 1 C pz 8 0.651076 1 C py + 7 0.647233 1 C px 5 -0.621962 1 C pz + 37 -0.514868 6 Cl pz 19 -0.448737 3 H s + 36 -0.432969 6 Cl py 33 0.370178 6 Cl pz + 3 -0.332497 1 C px 32 0.314109 6 Cl py + + + center of mass + -------------- + x = 0.42765594 y = 0.58089522 z = 0.85741933 + + moments of inertia (a.u.) + ------------------ + 846.738997872196 40.267451855075 -18.815274977708 + 40.267451855075 85.436177584253 -105.880687795979 + -18.815274977708 -105.880687795979 803.924559418938 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.61 1.99 0.39 1.50 1.22 1.51 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.67 0.46 0.21 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.72 0.48 0.24 + 6 Cl 17 17.44 2.00 1.96 5.91 1.10 2.96 0.91 2.61 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.039890 0.000000 13.295739 + 1 0 1 0 -3.131780 0.000000 20.485907 + 1 0 0 1 -2.556472 0.000000 27.039133 + + 2 2 0 0 -19.668448 0.000000 19.546384 + 2 1 1 0 -1.397553 0.000000 -12.267569 + 2 1 0 1 -1.175362 0.000000 21.506212 + 2 0 2 0 -49.001244 0.000000 388.506184 + 2 0 1 1 -9.276898 0.000000 64.796163 + 2 0 0 2 -23.271645 0.000000 58.175932 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.422199 1.112977 -0.556393 0.007368 0.060300 0.020371 + 2 F 0.460312 5.555512 2.060802 -0.002968 0.005250 -0.001014 + 3 H 0.159589 2.412922 0.762933 -0.009955 -0.042803 -0.029364 + 4 H 0.528422 1.081020 -2.331391 -0.000984 -0.003906 0.005265 + 5 H -2.391490 0.680283 -0.665686 0.003957 -0.004822 0.001660 + 6 Cl 0.787623 -2.374458 0.827319 0.002582 -0.014018 0.003082 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.64546616216944 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41798143 1.09130728 -0.55072932 2.000 - 2 0.45793462 5.53943558 2.05846257 1.720 - 3 0.15883610 2.44123549 0.77198828 1.300 - 4 0.53419628 1.07017579 -2.33252114 1.300 - 5 -2.39212322 0.68324430 -0.67225776 1.300 - 6 0.78139416 -2.35714701 0.82263833 2.050 + 1 -0.45763921 0.99912516 -0.63617212 2.000 + 2 0.62133041 5.64223009 2.36509174 1.720 + 3 0.06053646 2.47176792 0.61073149 1.300 + 4 0.49330470 0.95920450 -2.42339742 1.300 + 5 -2.43304687 0.57671485 -0.76824634 1.300 + 6 0.83777127 -2.18078882 0.94957460 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 23, 188 ) 188 - 2 ( 28, 481 ) 481 - 3 ( 3, 4 ) 4 - 4 ( 14, 161 ) 161 - 5 ( 14, 151 ) 151 - 6 ( 26, 453 ) 453 - number of -cosmo- surface points = 108 - molecular surface = 90.571 angstrom**2 - molecular volume = 55.949 angstrom**3 - G(cav/disp) = 1.313 kcal/mol + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 105.282 angstrom**2 + molecular volume = 64.800 angstrom**3 + G(cav/disp) = 1.386 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 103.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 103.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.6511572326 1.56D-06 6.93D-07 103.1 + 2 -595.6511572333 9.48D-08 3.27D-08 103.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6511572333 + (electrostatic) solvation energy = 595.6511572333 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.651157233339 + One-electron energy = -1003.311141067016 + Two-electron energy = 319.451588602565 + Nuclear repulsion energy = 81.707361688313 + COSMO energy = 6.501033542798 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0757 + 2 -25.8102 + 3 -11.2266 + 4 -10.4680 + 5 -7.9317 + 6 -7.9285 + 7 -7.9285 + 8 -1.2360 + 9 -1.0810 + 10 -0.9197 + 11 -0.6151 + 12 -0.6092 + 13 -0.4803 + 14 -0.4350 + 15 -0.4335 + 16 -0.3468 + 17 -0.3466 + 18 -0.3316 + 19 0.1524 + 20 0.3055 + 21 0.3419 + 22 0.4535 + 23 0.7281 + 24 0.8065 + 25 0.8089 + 26 0.8648 + 27 0.9451 + 28 0.9561 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.235975D+00 + MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828937 2 F s 10 -0.253324 2 F s + 11 0.229590 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.080951D+00 + MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.501365 6 Cl s 34 0.407844 6 Cl s + 26 -0.399507 6 Cl s 6 0.326022 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.196847D-01 + MO Center= -9.5D-02, 1.4D-01, -1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.579693 1 C s 34 -0.339241 6 Cl s + 30 -0.296403 6 Cl s 26 0.245795 6 Cl s + 1 -0.184450 1 C s 2 0.185227 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.151486D-01 + MO Center= -1.8D-01, 6.6D-01, -1.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.280397 1 C pz 19 0.242012 3 H s + 9 0.237783 1 C pz 4 0.230397 1 C py + 8 0.197145 1 C py 3 0.158718 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.091951D-01 + MO Center= -2.9D-01, 3.9D-01, -5.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.325178 1 C px 7 0.261249 1 C px + 21 0.225777 4 H s 5 -0.209241 1 C pz + 23 -0.209004 5 H s 9 -0.170276 1 C pz + 22 0.162088 4 H s 24 -0.152244 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.802660D-01 + MO Center= 2.5D-01, -6.8D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.427024 6 Cl py 36 0.338955 6 Cl py + 28 -0.201454 6 Cl py 8 -0.198892 1 C py + 33 -0.187976 6 Cl pz 4 -0.184557 1 C py + 31 -0.158561 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.350304D-01 + MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.450820 6 Cl pz 37 0.413898 6 Cl pz + 32 0.289698 6 Cl py 36 0.266389 6 Cl py + 31 0.230692 6 Cl px 35 0.211879 6 Cl px + 29 -0.209129 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.335192D-01 + MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.501993 6 Cl px 35 0.462013 6 Cl px + 33 -0.293821 6 Cl pz 37 -0.270031 6 Cl pz + 27 -0.232752 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.468372D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.522613 2 F px 12 0.414317 2 F px + 18 -0.362776 2 F pz 14 -0.287546 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.466033D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.435611 2 F pz 16 0.364352 2 F px + 14 0.344964 2 F pz 17 -0.305305 2 F py + 12 0.288763 2 F px 13 -0.242830 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.316063D-01 + MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.516587 2 F py 13 0.418403 2 F py + 20 -0.341030 3 H s 6 0.301816 1 C s + 18 0.286182 2 F pz 14 0.232324 2 F pz + 8 0.163450 1 C py 9 0.162906 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.523738D-01 + MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.761907 1 C py 6 -0.691169 1 C s + 36 0.628103 6 Cl py 34 0.426947 6 Cl s + 9 -0.349224 1 C pz 37 -0.310604 6 Cl pz + 4 0.304320 1 C py 7 -0.294550 1 C px + 32 0.264984 6 Cl py 35 -0.253696 6 Cl px + + Vector 20 Occ=0.000000D+00 E= 3.054908D-01 + MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.011856 1 C s 24 -1.384069 5 H s + 22 -1.346543 4 H s 9 -0.658107 1 C pz + 7 -0.383811 1 C px 20 -0.219715 3 H s + 30 0.172659 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.419159D-01 + MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.540029 4 H s 24 -1.504388 5 H s + 7 -1.255831 1 C px 9 0.725084 1 C pz + 3 -0.246253 1 C px 8 -0.161390 1 C py + + Vector 22 Occ=0.000000D+00 E= 4.534817D-01 + MO Center= 3.5D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.174358 3 H s 6 -0.986095 1 C s + 9 -0.963967 1 C pz 8 -0.935501 1 C py + 7 -0.430299 1 C px 24 -0.370153 5 H s + 22 -0.356776 4 H s 17 0.244619 2 F py + 15 -0.228478 2 F s 4 -0.175126 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.280519D-01 + MO Center= 5.6D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.694561 6 Cl s 34 -1.693407 6 Cl s + 32 -0.429002 6 Cl py 26 -0.381523 6 Cl s + 36 0.278937 6 Cl py 33 0.222080 6 Cl pz + 8 -0.213584 1 C py 31 0.177958 6 Cl px + 6 -0.157027 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.065035D-01 + MO Center= 3.6D-01, -9.3D-01, 4.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.895810 6 Cl pz 37 -0.801947 6 Cl pz + 32 0.652583 6 Cl py 36 -0.630019 6 Cl py + 31 0.316441 6 Cl px 35 -0.275602 6 Cl px + 8 -0.259564 1 C py 9 -0.258633 1 C pz + 29 -0.259047 6 Cl pz 19 0.248090 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.089071D-01 + MO Center= 3.7D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031595 6 Cl px 35 -0.946757 6 Cl px + 33 -0.492599 6 Cl pz 37 0.454099 6 Cl pz + 7 -0.299332 1 C px 27 -0.297783 6 Cl px + 23 -0.210702 5 H s 21 0.195522 4 H s + 3 0.182980 1 C px 32 0.178049 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.647879D-01 + MO Center= 2.1D-01, -6.3D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.277921 6 Cl s 36 1.224114 6 Cl py + 8 0.914243 1 C py 30 -0.844804 6 Cl s + 32 -0.802166 6 Cl py 37 -0.735591 6 Cl pz + 35 -0.569044 6 Cl px 33 0.511817 6 Cl pz + 31 0.389129 6 Cl px 9 -0.367080 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.451338D-01 + MO Center= -8.2D-02, 3.5D-01, -8.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.268087 1 C px 9 -0.713722 1 C pz + 3 -0.653599 1 C px 35 -0.569164 6 Cl px + 23 0.465104 5 H s 21 -0.461287 4 H s + 31 0.373933 6 Cl px 5 0.368305 1 C pz + 37 0.322550 6 Cl pz 33 -0.213913 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.560955D-01 + MO Center= -1.8D-01, 1.4D-01, -3.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219461 1 C pz 8 0.792514 1 C py + 5 -0.617196 1 C pz 7 0.591239 1 C px + 19 -0.480219 3 H s 37 -0.475888 6 Cl pz + 36 -0.428010 6 Cl py 4 -0.370448 1 C py + 33 0.305823 6 Cl pz 3 -0.302556 1 C px + + + center of mass + -------------- + x = 0.48868309 y = 0.68070333 z = 0.98423835 + + moments of inertia (a.u.) + ------------------ + 841.262132207342 26.508657557571 -26.763537877628 + 26.508657557571 106.844829571488 -125.990589320766 + -26.763537877628 -125.990589320766 782.677415995412 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.67 1.99 0.38 1.52 1.23 1.56 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.70 0.45 0.25 + 4 H 1 0.72 0.47 0.24 + 5 H 1 0.72 0.47 0.25 + 6 Cl 17 17.34 2.00 1.96 5.91 1.10 2.97 0.90 2.51 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.154062 0.000000 15.209044 + 1 0 1 0 -3.630585 0.000000 23.709099 + 1 0 0 1 -2.862302 0.000000 31.030649 + + 2 2 0 0 -19.770863 0.000000 22.829428 + 2 1 1 0 -2.375129 0.000000 -3.031631 + 2 1 0 1 -1.635696 0.000000 29.206980 + 2 0 2 0 -49.572358 0.000000 380.713938 + 2 0 1 1 -11.110205 0.000000 79.823858 + 2 0 0 2 -24.468466 0.000000 74.936034 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.457639 0.999125 -0.636172 0.000122 0.027822 0.006439 + 2 F 0.621330 5.642230 2.365092 0.000189 0.008539 0.002677 + 3 H 0.060536 2.471768 0.610731 -0.004000 -0.023298 -0.012749 + 4 H 0.493305 0.959204 -2.423397 0.000379 -0.002677 0.001504 + 5 H -2.433047 0.576715 -0.768246 0.001958 -0.003088 0.000946 + 6 Cl 0.837771 -2.180789 0.949575 0.001353 -0.007299 0.001183 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.65115723333895 + neb: imax,Gmax= 109 0.12421446804040114 + + neb: Path Energy # 10 + neb: ---------------------------- + neb: 1 -595.76451116536055 + neb: 2 -595.75178150436079 + neb: 3 -595.71342966557381 + neb: 4 -595.66437444940459 + neb: 5 -595.63166584210740 + neb: 6 -595.62623811633705 + neb: 7 -595.63484447751262 + neb: 8 -595.64546616216944 + neb: 9 -595.65115723333895 + neb: 10 -595.64853155068727 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.596E+03 * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.764511 +C -0.129967 1.217025 0.011417 +F -0.349175 2.621331 -0.010145 +H 0.429645 0.964579 0.895286 +H 0.422060 0.933614 -0.867230 +H -1.081276 0.715716 0.024032 +Cl 0.244232 -1.971061 -0.001723 + 6 +energy= -595.751782 +C -0.150854 1.158601 -0.037072 +F -0.259467 2.645377 0.150604 +H 0.385999 0.985888 0.829565 +H 0.397258 0.882519 -0.926354 +H -1.111894 0.666686 -0.037612 +Cl 0.274476 -1.857867 0.072506 + 6 +energy= -595.713430 +C -0.169690 1.078315 -0.087637 +F -0.172528 2.686270 0.310805 +H 0.341898 1.021545 0.766612 +H 0.376548 0.829128 -0.984831 +H -1.143276 0.614782 -0.095563 +Cl 0.302568 -1.748836 0.142252 + 6 +energy= -595.664374 +C -0.183706 0.974651 -0.135843 +F -0.091138 2.742501 0.465609 +H 0.296803 1.072471 0.705117 +H 0.359534 0.778193 -1.038552 +H -1.172533 0.564928 -0.147187 +Cl 0.326558 -1.651541 0.202495 + 6 +energy= -595.631666 +C -0.192737 0.860974 -0.178161 +F -0.011952 2.800052 0.617212 +H 0.248279 1.132560 0.639676 +H 0.343246 0.729225 -1.087951 +H -1.198526 0.517187 -0.195473 +Cl 0.347210 -1.558793 0.256338 + 6 +energy= -595.626238 +C -0.200283 0.754397 -0.215169 +F 0.069527 2.849804 0.770417 +H 0.195355 1.191673 0.566160 +H 0.325132 0.677827 -1.135438 +H -1.221712 0.467687 -0.244950 +Cl 0.367499 -1.460182 0.310621 + 6 +energy= -595.634844 +C -0.218367 0.673387 -0.263052 +F 0.155055 2.894079 0.928372 +H 0.139767 1.238716 0.486027 +H 0.307594 0.621307 -1.184272 +H -1.245304 0.414297 -0.297852 +Cl 0.396775 -1.360581 0.382416 + 6 +energy= -595.645466 +C -0.223418 0.588962 -0.294431 +F 0.243587 2.939849 1.090529 +H 0.084451 1.276863 0.403727 +H 0.279629 0.572051 -1.233718 +H -1.265522 0.359990 -0.352266 +Cl 0.416792 -1.256509 0.437798 + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.648532 +C -0.260082 0.465317 -0.381633 +F 0.414123 3.040166 1.412717 +H -0.019845 1.332382 0.243257 +H 0.240698 0.451436 -1.331036 +H -1.309431 0.250979 -0.459095 +Cl 0.470054 -1.059075 0.567428 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 10 -595.669533 -595.631666 -595.764511 -595.626238 0.12421 0.02230 0.00000 0.00000 103.7 + ok ok + + it,converged= 10 F +@neb NEB calculation not converged +@neb Try increasing number of steps or...Try increasing the number of beads. +@neb +@neb Final NEB Path Energy +@neb Energy (au) +@neb -0.596E+03 * +@neb : * * +@neb : +@neb : * * +@neb : +@neb : * +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : * +@neb : +@neb : +@neb : +@neb : +@neb : * +@neb : +@neb -0.596E+03 * +@neb |....................................|....................................| +@neb 0.100E+01 0.550E+01 0.100E+02 +@neb Path + + Task times cpu: 79.3s wall: 79.3s + + + NWChem Input Module + ------------------- + + +@zts +@zts String method. +@zts Temperature = 0.00000 +@zts Covergence Tolerance = 0.00010 +@zts Step Size = 0.10000 +@zts Maximum Time Steps = 10 +@zts Number of replicas = 10 +@zts Number of histories = 5 +@zts algorithm = 3 (QN Fixed Point - Damped Verlet) +@zts String Interpolator = 1 +@zts First Replica = frozen +@zts Last Replica = frozen +@zts +@zts Step xrms xmax E start E middle E end E max E average Walltime + string: running bead 1 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.45763921 0.99912516 -0.63617212 2.000 + 2 0.62133041 5.64223009 2.36509174 1.720 + 3 0.06053646 2.47176792 0.61073149 1.300 + 4 0.49330470 0.95920450 -2.42339742 1.300 + 5 -2.43304687 0.57671485 -0.76824634 1.300 + 6 0.83777127 -2.18078882 0.94957460 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 105.282 angstrom**2 + molecular volume = 64.800 angstrom**3 + G(cav/disp) = 1.386 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -46807,8134 +50257,286 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 108 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 108 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.844D+04 #integrals = 1.754D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6479356272 3.34D-02 1.17D-02 102.1 - 2 -595.6480369205 1.83D-03 1.50D-03 102.2 - 3 -595.6480363697 3.88D-04 3.34D-04 102.2 - 4 -595.6480357439 8.11D-05 7.01D-05 102.3 - 5 -595.6480357965 1.85D-05 1.59D-05 102.4 - 6 -595.6480356927 7.02D-07 5.46D-07 102.5 + 1 -595.1559142416 2.03D+00 8.37D-01 104.0 + 2 -595.4952494232 2.33D+00 1.32D+00 104.1 + 3 -595.5951999819 7.49D-01 2.99D-01 104.3 + 4 -595.6422363261 6.24D-01 3.57D-01 104.3 + 5 -595.6502209557 1.17D-01 4.99D-02 104.4 + 6 -595.6511444294 7.22D-03 3.24D-03 104.5 + 7 -595.6511569713 9.29D-04 8.04D-04 104.7 + 8 -595.6511572196 1.99D-04 1.77D-04 104.9 + 9 -595.6511572318 4.34D-05 3.85D-05 105.2 + 10 -595.6511572336 9.47D-06 8.40D-06 105.3 + 11 -595.6511572374 2.07D-06 1.83D-06 105.5 + 12 -595.6511572348 4.49D-07 3.92D-07 105.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6480356927 - (electrostatic) solvation energy = 595.6480356927 (******** kcal/mol) + sol phase energy = -595.6511572348 + (electrostatic) solvation energy = 595.6511572348 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.648035692722 - One-electron energy = -1003.571842134778 - Two-electron energy = 319.667246513770 - Nuclear repulsion energy = 81.822635212266 - COSMO energy = 6.433924716021 + Total SCF energy = -595.651157234787 + One-electron energy = -1003.311141637422 + Two-electron energy = 319.451589361106 + Nuclear repulsion energy = 81.707361688313 + COSMO energy = 6.501033353215 - Time for solution = 0.5s + Time for solution = 1.6s Final eigenvalues ----------------- 1 - 1 -104.0664 - 2 -25.8138 - 3 -11.2235 - 4 -10.4578 - 5 -7.9214 - 6 -7.9186 - 7 -7.9186 - 8 -1.2404 - 9 -1.0647 - 10 -0.9196 - 11 -0.6154 - 12 -0.6069 - 13 -0.4651 - 14 -0.4291 - 15 -0.4272 - 16 -0.3497 - 17 -0.3491 - 18 -0.3315 - 19 0.1435 - 20 0.3068 - 21 0.3459 - 22 0.4846 - 23 0.7301 - 24 0.8086 - 25 0.8134 - 26 0.8731 - 27 0.9455 - 28 0.9587 + 1 -104.0757 + 2 -25.8102 + 3 -11.2266 + 4 -10.4680 + 5 -7.9317 + 6 -7.9285 + 7 -7.9285 + 8 -1.2360 + 9 -1.0810 + 10 -0.9197 + 11 -0.6151 + 12 -0.6092 + 13 -0.4803 + 14 -0.4350 + 15 -0.4335 + 16 -0.3468 + 17 -0.3466 + 18 -0.3316 + 19 0.1524 + 20 0.3055 + 21 0.3419 + 22 0.4535 + 23 0.7281 + 24 0.8065 + 25 0.8089 + 26 0.8648 + 27 0.9451 + 28 0.9561 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.240380D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824987 2 F s 10 -0.252812 2 F s - 11 0.229778 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.064741D+00 - MO Center= 2.3D-01, -7.5D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.500913 6 Cl s 34 0.419366 6 Cl s - 26 -0.400971 6 Cl s 6 0.320663 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.195602D-01 - MO Center= -8.8D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.578229 1 C s 34 -0.332912 6 Cl s - 30 -0.291561 6 Cl s 26 0.243341 6 Cl s - 2 0.189493 1 C s 1 -0.185891 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.153959D-01 - MO Center= -1.6D-01, 7.4D-01, -1.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.297963 1 C pz 9 0.251182 1 C pz - 19 0.243856 3 H s 4 0.212743 1 C py - 8 0.178928 1 C py 3 0.163181 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.069368D-01 - MO Center= -2.9D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.330506 1 C px 7 0.259260 1 C px - 21 0.227659 4 H s 23 -0.215179 5 H s - 5 -0.206919 1 C pz 22 0.166485 4 H s - 9 -0.163760 1 C pz 24 -0.158870 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.651087D-01 - MO Center= 2.5D-01, -7.6D-01, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.456948 6 Cl py 36 0.383132 6 Cl py - 28 -0.216134 6 Cl py 8 -0.192125 1 C py - 4 -0.172567 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.290944D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.468863 6 Cl pz 37 0.435499 6 Cl pz - 31 0.260908 6 Cl px 35 0.242673 6 Cl px - 32 0.223905 6 Cl py 29 -0.218229 6 Cl pz - 36 0.208483 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.271592D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.497140 6 Cl px 35 0.462865 6 Cl px - 33 -0.301279 6 Cl pz 37 -0.280133 6 Cl pz - 27 -0.231205 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.497184D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.635879 2 F px 12 0.504508 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.491258D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.586040 2 F pz 14 0.463938 2 F pz - 17 -0.251359 2 F py 13 -0.202461 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.314807D-01 - MO Center= 2.2D-01, 2.7D+00, 9.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.539320 2 F py 13 0.440430 2 F py - 20 -0.323121 3 H s 6 0.313544 1 C s - 18 0.229615 2 F pz 14 0.187978 2 F pz - 9 0.185565 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.435025D-01 - MO Center= -2.5D-02, 1.2D-02, -6.8D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.779335 1 C py 36 0.596340 6 Cl py - 6 -0.547856 1 C s 34 0.355741 6 Cl s - 4 0.331714 1 C py 9 -0.278922 1 C pz - 32 0.270259 6 Cl py 7 -0.259282 1 C px - 37 -0.232866 6 Cl pz 35 -0.203497 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.067918D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.021679 1 C s 24 -1.395019 5 H s - 22 -1.355600 4 H s 9 -0.652711 1 C pz - 7 -0.380209 1 C px 20 -0.188240 3 H s - 30 0.162981 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.458760D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.547903 4 H s 24 -1.511530 5 H s - 7 -1.254603 1 C px 9 0.727196 1 C pz - 3 -0.247781 1 C px 8 -0.164569 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.846342D-01 - MO Center= 9.9D-02, 1.2D+00, 4.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.326401 3 H s 6 -1.102394 1 C s - 9 -1.052988 1 C pz 8 -0.915195 1 C py - 7 -0.483202 1 C px 24 -0.359607 5 H s - 22 -0.347595 4 H s 15 -0.306464 2 F s - 17 0.303275 2 F py 5 -0.182824 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.301475D-01 - MO Center= 5.3D-01, -1.6D+00, 5.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.695171 6 Cl s 34 -1.666052 6 Cl s - 32 -0.440818 6 Cl py 26 -0.385214 6 Cl s - 36 0.309240 6 Cl py 8 -0.195111 1 C py - 6 -0.188294 1 C s 33 0.184776 6 Cl pz - 31 0.160389 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.086030D-01 - MO Center= 3.2D-01, -9.5D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.888462 6 Cl pz 37 -0.784859 6 Cl pz - 32 0.588810 6 Cl py 36 -0.579439 6 Cl py - 31 0.390247 6 Cl px 35 -0.336972 6 Cl px - 9 -0.311551 1 C pz 8 -0.299775 1 C py - 19 0.270670 3 H s 29 -0.257793 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.134070D-01 - MO Center= 3.4D-01, -9.9D-01, 3.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.004037 6 Cl px 35 -0.915563 6 Cl px - 33 -0.535996 6 Cl pz 37 0.491584 6 Cl pz - 7 -0.338819 1 C px 27 -0.290432 6 Cl px - 23 -0.213050 5 H s 21 0.211653 4 H s - 3 0.193792 1 C px 9 0.184088 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.730817D-01 - MO Center= 1.6D-01, -6.2D-01, 1.4D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.219764 6 Cl py 34 1.180248 6 Cl s - 8 0.924699 1 C py 32 -0.824841 6 Cl py - 30 -0.809677 6 Cl s 37 -0.634779 6 Cl pz - 35 -0.520486 6 Cl px 33 0.466536 6 Cl pz - 31 0.376146 6 Cl px 4 -0.349693 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.455128D-01 - MO Center= -5.4D-02, 3.6D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.266528 1 C px 9 -0.669456 1 C pz - 3 -0.654265 1 C px 35 -0.574935 6 Cl px - 23 0.469215 5 H s 21 -0.448231 4 H s - 31 0.401839 6 Cl px 5 0.344095 1 C pz - 37 0.311728 6 Cl pz 33 -0.220218 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.587125D-01 - MO Center= -1.7D-01, 1.4D-01, -2.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.277080 1 C pz 5 -0.657366 1 C pz - 8 0.654589 1 C py 7 0.597087 1 C px - 37 -0.526270 6 Cl pz 19 -0.447845 3 H s - 36 -0.379005 6 Cl py 33 0.364206 6 Cl pz - 3 -0.315860 1 C px 21 0.288797 4 H s - - - center of mass - -------------- - x = 0.42464138 y = 0.58177181 z = 0.85540770 - - moments of inertia (a.u.) - ------------------ - 839.699112293508 39.412300636201 -18.577372331424 - 39.412300636201 84.934162318854 -106.201215414880 - -18.577372331424 -106.201215414880 796.907631096060 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.63 1.99 0.39 1.50 1.22 1.53 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.45 0.22 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.42 2.00 1.96 5.91 1.10 2.96 0.91 2.59 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.015210 0.000000 13.198133 - 1 0 1 0 -3.145422 0.000000 20.525920 - 1 0 0 1 -2.516673 0.000000 26.973848 - - 2 2 0 0 -19.680264 0.000000 19.348242 - 2 1 1 0 -1.393192 0.000000 -11.893183 - 2 1 0 1 -1.160131 0.000000 21.277339 - 2 0 2 0 -48.640203 0.000000 385.339973 - 2 0 1 1 -9.189458 0.000000 64.983128 - 2 0 0 2 -23.265699 0.000000 57.948256 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.417981 1.091307 -0.550729 0.000913 0.043941 0.011221 - 2 F 0.457935 5.539436 2.058463 -0.000562 0.008568 0.000917 - 3 H 0.158836 2.441235 0.771988 -0.006174 -0.032207 -0.019736 - 4 H 0.534196 1.070176 -2.332521 0.000042 -0.003483 0.003452 - 5 H -2.392123 0.683244 -0.672258 0.003931 -0.004162 0.001591 - 6 Cl 0.781394 -2.357147 0.822638 0.001851 -0.012659 0.002556 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64803569272169 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45261415 0.98607601 -0.63132439 2.000 - 2 0.62129178 5.62552322 2.36399517 1.720 - 3 0.05869566 2.49073225 0.61302674 1.300 - 4 0.49113238 0.95810976 -2.42647064 1.300 - 5 -2.43396852 0.57726169 -0.77224107 1.300 - 6 0.83771938 -2.16945150 0.95059516 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 195 ) 195 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 447 ) 447 - number of -cosmo- surface points = 106 - molecular surface = 91.862 angstrom**2 - molecular volume = 56.668 angstrom**3 - G(cav/disp) = 1.319 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 105.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 105.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.803D+04 #integrals = 1.726D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6503365075 1.73D-02 5.82D-03 103.1 - 2 -595.6503629657 9.41D-04 7.72D-04 103.2 - 3 -595.6503625980 1.92D-04 1.64D-04 103.3 - 4 -595.6503620562 3.71D-05 3.18D-05 103.3 - 5 -595.6503619385 1.43D-06 1.06D-06 103.4 - 6 -595.6503619433 8.30D-07 6.20D-07 103.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6503619433 - (electrostatic) solvation energy = 595.6503619433 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650361943315 - One-electron energy = -1003.692942280820 - Two-electron energy = 319.688091208256 - Nuclear repulsion energy = 81.943221023415 - COSMO energy = 6.411268105834 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0750 - 2 -25.8060 - 3 -11.2230 - 4 -10.4674 - 5 -7.9311 - 6 -7.9279 - 7 -7.9279 - 8 -1.2317 - 9 -1.0811 - 10 -0.9149 - 11 -0.6081 - 12 -0.6052 - 13 -0.4812 - 14 -0.4337 - 15 -0.4324 - 16 -0.3426 - 17 -0.3424 - 18 -0.3268 - 19 0.1580 - 20 0.3074 - 21 0.3432 - 22 0.4587 - 23 0.7295 - 24 0.8084 - 25 0.8102 - 26 0.8655 - 27 0.9491 - 28 0.9635 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.231721D+00 + Vector 8 Occ=2.000000D+00 E=-1.235975D+00 MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.828664 2 F s 10 -0.253299 2 F s - 11 0.229633 2 F s + 15 0.828937 2 F s 10 -0.253324 2 F s + 11 0.229590 2 F s - Vector 9 Occ=2.000000D+00 E=-1.081059D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.080951D+00 + MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.503832 6 Cl s 34 0.408675 6 Cl s - 26 -0.401314 6 Cl s 6 0.322119 1 C s + 30 0.501365 6 Cl s 34 0.407844 6 Cl s + 26 -0.399507 6 Cl s 6 0.326022 1 C s - Vector 10 Occ=2.000000D+00 E=-9.149479D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.196847D-01 + MO Center= -9.5D-02, 1.4D-01, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.584094 1 C s 34 -0.337361 6 Cl s - 30 -0.292708 6 Cl s 26 0.242740 6 Cl s - 1 -0.184884 1 C s 2 0.184503 1 C s + 6 0.579693 1 C s 34 -0.339241 6 Cl s + 30 -0.296403 6 Cl s 26 0.245795 6 Cl s + 1 -0.184450 1 C s 2 0.185227 1 C s - Vector 11 Occ=2.000000D+00 E=-6.080851D-01 - MO Center= -1.8D-01, 6.5D-01, -1.4D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.151486D-01 + MO Center= -1.8D-01, 6.6D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.274946 1 C pz 9 0.237874 1 C pz - 19 0.238704 3 H s 4 0.229814 1 C py - 8 0.201022 1 C py 3 0.161957 1 C px + 5 0.280397 1 C pz 19 0.242012 3 H s + 9 0.237783 1 C pz 4 0.230397 1 C py + 8 0.197145 1 C py 3 0.158718 1 C px - Vector 12 Occ=2.000000D+00 E=-6.051622D-01 - MO Center= -2.8D-01, 3.8D-01, -5.0D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.091951D-01 + MO Center= -2.9D-01, 3.9D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.321109 1 C px 7 0.258693 1 C px - 21 0.226081 4 H s 5 -0.211818 1 C pz - 23 -0.206084 5 H s 9 -0.172757 1 C pz - 22 0.164761 4 H s 24 -0.152146 5 H s + 3 0.325178 1 C px 7 0.261249 1 C px + 21 0.225777 4 H s 5 -0.209241 1 C pz + 23 -0.209004 5 H s 9 -0.170276 1 C pz + 22 0.162088 4 H s 24 -0.152244 5 H s - Vector 13 Occ=2.000000D+00 E=-4.811970D-01 - MO Center= 2.5D-01, -6.8D-01, 2.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-4.802659D-01 + MO Center= 2.5D-01, -6.8D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.424786 6 Cl py 36 0.334106 6 Cl py - 8 -0.200319 1 C py 28 -0.200298 6 Cl py - 33 -0.191095 6 Cl pz 4 -0.186668 1 C py - 31 -0.160236 6 Cl px + 32 0.427024 6 Cl py 36 0.338955 6 Cl py + 28 -0.201454 6 Cl py 8 -0.198891 1 C py + 33 -0.187977 6 Cl pz 4 -0.184557 1 C py + 31 -0.158561 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.336933D-01 - MO Center= 4.1D-01, -9.9D-01, 4.8D-01, r^2= 1.7D+00 + Vector 14 Occ=2.000000D+00 E=-4.350303D-01 + MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.439869 6 Cl pz 37 0.403842 6 Cl pz - 32 0.293632 6 Cl py 36 0.269472 6 Cl py - 31 0.243170 6 Cl px 35 0.223526 6 Cl px - 29 -0.203974 6 Cl pz + 33 0.450820 6 Cl pz 37 0.413898 6 Cl pz + 32 0.289698 6 Cl py 36 0.266389 6 Cl py + 31 0.230692 6 Cl px 35 0.211879 6 Cl px + 29 -0.209129 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.323689D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.335191D-01 + MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.494458 6 Cl px 35 0.454869 6 Cl px - 33 -0.306147 6 Cl pz 37 -0.281311 6 Cl pz - 27 -0.229189 6 Cl px + 31 0.501993 6 Cl px 35 0.462013 6 Cl px + 33 -0.293821 6 Cl pz 37 -0.270031 6 Cl pz + 27 -0.232752 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.425739D-01 + Vector 16 Occ=2.000000D+00 E=-3.468372D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.634271 2 F px 12 0.502798 2 F px + 16 0.522613 2 F px 12 0.414316 2 F px + 18 -0.362776 2 F pz 14 -0.287546 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.423790D-01 + Vector 17 Occ=2.000000D+00 E=-3.466033D-01 MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.555604 2 F pz 14 0.440194 2 F pz - 17 -0.319740 2 F py 13 -0.254229 2 F py + 18 0.435611 2 F pz 16 0.364353 2 F px + 14 0.344964 2 F pz 17 -0.305305 2 F py + 12 0.288764 2 F px 13 -0.242829 2 F py - Vector 18 Occ=2.000000D+00 E=-3.268432D-01 + Vector 18 Occ=2.000000D+00 E=-3.316064D-01 MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.515820 2 F py 13 0.418285 2 F py - 20 -0.335421 3 H s 6 0.300923 1 C s - 18 0.287410 2 F pz 14 0.233527 2 F pz - 8 0.166918 1 C py 9 0.162864 1 C pz + 17 0.516587 2 F py 13 0.418403 2 F py + 20 -0.341030 3 H s 6 0.301816 1 C s + 18 0.286182 2 F pz 14 0.232324 2 F pz + 8 0.163450 1 C py 9 0.162906 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.580385D-01 - MO Center= 3.1D-03, -8.1D-02, -3.9D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.523738D-01 + MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.766712 1 C py 6 0.725765 1 C s - 36 -0.640208 6 Cl py 34 -0.442441 6 Cl s - 9 0.349766 1 C pz 37 0.318535 6 Cl pz - 4 -0.301491 1 C py 7 0.296096 1 C px - 32 -0.264173 6 Cl py 35 0.259769 6 Cl px + 8 0.761907 1 C py 6 -0.691169 1 C s + 36 0.628103 6 Cl py 34 0.426947 6 Cl s + 9 -0.349224 1 C pz 37 -0.310604 6 Cl pz + 4 0.304320 1 C py 7 -0.294550 1 C px + 32 0.264984 6 Cl py 35 -0.253696 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.073653D-01 + Vector 20 Occ=0.000000D+00 E= 3.054908D-01 MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.990951 1 C s 24 -1.384911 5 H s - 22 -1.347894 4 H s 9 -0.675485 1 C pz - 7 -0.394919 1 C px 20 -0.201016 3 H s - 30 0.174144 6 Cl s + 6 2.011856 1 C s 24 -1.384068 5 H s + 22 -1.346543 4 H s 9 -0.658107 1 C pz + 7 -0.383811 1 C px 20 -0.219715 3 H s + 30 0.172659 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.432343D-01 + Vector 21 Occ=0.000000D+00 E= 3.419159D-01 MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.533249 4 H s 24 -1.499003 5 H s - 7 -1.252486 1 C px 9 0.721332 1 C pz - 3 -0.246784 1 C px 8 -0.162314 1 C py + 22 1.540028 4 H s 24 -1.504388 5 H s + 7 -1.255831 1 C px 9 0.725084 1 C pz + 3 -0.246253 1 C px 8 -0.161390 1 C py - Vector 22 Occ=0.000000D+00 E= 4.586805D-01 - MO Center= 3.3D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.534817D-01 + MO Center= 3.5D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.138077 3 H s 6 -0.972217 1 C s - 9 -0.941334 1 C pz 8 -0.932025 1 C py - 7 -0.415224 1 C px 24 -0.349351 5 H s - 22 -0.343145 4 H s 17 0.246699 2 F py - 15 -0.233396 2 F s 4 -0.178029 1 C py + 20 2.174358 3 H s 6 -0.986095 1 C s + 9 -0.963967 1 C pz 8 -0.935501 1 C py + 7 -0.430299 1 C px 24 -0.370153 5 H s + 22 -0.356776 4 H s 17 0.244619 2 F py + 15 -0.228478 2 F s 4 -0.175126 1 C py - Vector 23 Occ=0.000000D+00 E= 7.295192D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.693096 6 Cl s 34 -1.698580 6 Cl s - 32 -0.433106 6 Cl py 26 -0.380432 6 Cl s - 36 0.276327 6 Cl py 33 0.222633 6 Cl pz - 8 -0.217634 1 C py 31 0.181394 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.084374D-01 - MO Center= 3.7D-01, -9.4D-01, 4.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.870941 6 Cl pz 37 -0.783385 6 Cl pz - 32 0.664771 6 Cl py 36 -0.643718 6 Cl py - 31 0.382250 6 Cl px 35 -0.337943 6 Cl px - 29 -0.251641 6 Cl pz 8 -0.237382 1 C py - 19 0.237755 3 H s 9 -0.222060 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.101561D-01 - MO Center= 3.7D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.012378 6 Cl px 35 -0.931730 6 Cl px - 33 -0.550207 6 Cl pz 37 0.507402 6 Cl pz - 27 -0.292092 6 Cl px 7 -0.275695 1 C px - 23 -0.201311 5 H s 21 0.198966 4 H s - 3 0.173242 1 C px 29 0.158743 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 8.654941D-01 - MO Center= 2.3D-01, -6.5D-01, 2.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.305799 6 Cl s 36 1.243784 6 Cl py - 8 0.905909 1 C py 30 -0.859999 6 Cl s - 32 -0.810958 6 Cl py 37 -0.737338 6 Cl pz - 35 -0.575238 6 Cl px 33 0.507891 6 Cl pz - 31 0.391053 6 Cl px 9 -0.377812 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.490783D-01 - MO Center= -8.5D-02, 3.6D-01, -8.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.265697 1 C px 9 -0.719565 1 C pz - 3 -0.655282 1 C px 35 -0.564010 6 Cl px - 21 -0.465747 4 H s 23 0.466930 5 H s - 5 0.370990 1 C pz 31 0.364388 6 Cl px - 37 0.321055 6 Cl pz 33 -0.208745 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.635053D-01 - MO Center= -1.9D-01, 1.5D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.220413 1 C pz 8 0.789865 1 C py - 5 -0.630816 1 C pz 7 0.597815 1 C px - 19 -0.473405 3 H s 37 -0.473665 6 Cl pz - 36 -0.400024 6 Cl py 4 -0.367532 1 C py - 3 -0.313548 1 C px 33 0.296525 6 Cl pz - - - center of mass - -------------- - x = 0.48944810 y = 0.67984843 z = 0.98522714 - - moments of inertia (a.u.) - ------------------ - 835.609049141379 26.257844331721 -26.640304427830 - 26.257844331721 106.521767868134 -125.604789233448 - -26.640304427830 -125.604789233448 777.130751298339 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.51 1.23 1.57 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.50 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.139592 0.000000 15.233030 - 1 0 1 0 -3.617856 0.000000 23.691593 - 1 0 0 1 -2.835324 0.000000 31.062443 - - 2 2 0 0 -19.798996 0.000000 22.802201 - 2 1 1 0 -2.361860 0.000000 -2.905989 - 2 1 0 1 -1.632081 0.000000 29.194573 - 2 0 2 0 -49.303430 0.000000 378.118468 - 2 0 1 1 -11.038021 0.000000 79.650868 - 2 0 0 2 -24.478338 0.000000 74.909329 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.452614 0.986076 -0.631324 -0.001122 0.018016 0.002457 - 2 F 0.621292 5.625523 2.363995 0.001615 0.010922 0.004723 - 3 H 0.058696 2.490732 0.613027 -0.002822 -0.018222 -0.009602 - 4 H 0.491132 0.958110 -2.426471 0.000524 -0.002109 0.000594 - 5 H -2.433969 0.577262 -0.772241 0.000720 -0.002709 0.000513 - 6 Cl 0.837719 -2.169452 0.950595 0.001084 -0.005898 0.001315 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65036194331492 - neb: sum0a,sum0b,sum0,sum0_old= 4.1916450229468633E-002 3.7664117192074173E-002 3.7664117192074173E-002 4.1916450229468633E-002 2 T 5.0000000000000010E-002 - neb: imax,Gmax= 110 5.5913518376062177E-002 - - neb: Path Energy # 8 - neb: ---------------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.75345935428879 - neb: 3 -595.71763897063852 - neb: 4 -595.66713724606404 - neb: 5 -595.63518482356255 - neb: 6 -595.63218289938698 - neb: 7 -595.64038403209020 - neb: 8 -595.64803569272169 - neb: 9 -595.65036194331492 - neb: 10 -595.64682363509269 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264714259776 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.75345935428879 -C -0.152328 1.168202 -0.037129 -F -0.258949 2.632987 0.149464 -H 0.389167 0.971307 0.831202 -H 0.393408 0.887241 -0.929519 -H -1.113957 0.671099 -0.042754 -Cl 0.278177 -1.849633 0.080374 - 6 - energy= -595.71763897063852 -C -0.173639 1.089923 -0.090796 -F -0.169391 2.669121 0.312802 -H 0.346481 1.003187 0.770851 -H 0.372337 0.833956 -0.992435 -H -1.148828 0.619337 -0.103881 -Cl 0.308558 -1.734319 0.155098 - 6 - energy= -595.66713724606404 -C -0.185852 0.975083 -0.140285 -F -0.089511 2.730878 0.466119 -H 0.303344 1.062564 0.715184 -H 0.356701 0.782967 -1.047481 -H -1.180212 0.569594 -0.154022 -Cl 0.331048 -1.639882 0.212122 - 6 - energy= -595.63518482356255 -C -0.191070 0.844147 -0.179078 -F -0.013938 2.794516 0.611590 -H 0.255524 1.135048 0.653641 -H 0.342949 0.735918 -1.094802 -H -1.206105 0.523712 -0.198345 -Cl 0.348158 -1.552136 0.258632 - 6 - energy= -595.63218289938698 -C -0.194283 0.726024 -0.211376 -F 0.065644 2.845017 0.761165 -H 0.200198 1.204035 0.578702 -H 0.325923 0.685121 -1.139272 -H -1.227095 0.475442 -0.244684 -Cl 0.365131 -1.454434 0.307103 - 6 - energy= -595.64038403209020 -C -0.203827 0.636781 -0.246325 -F 0.153676 2.888718 0.924241 -H 0.141863 1.256286 0.494393 -H 0.304705 0.626609 -1.186104 -H -1.248460 0.421805 -0.301376 -Cl 0.387560 -1.348996 0.366808 - 6 - energy= -595.64803569272169 -C -0.221186 0.577495 -0.291433 -F 0.242328 2.931342 1.089291 -H 0.084052 1.291846 0.408518 -H 0.282684 0.566312 -1.234317 -H -1.265857 0.361557 -0.355743 -Cl 0.413496 -1.247348 0.435321 - 6 - energy= -595.65036194331492 -C -0.239513 0.521809 -0.334082 -F 0.328773 2.976898 1.250972 -H 0.031060 1.318038 0.324400 -H 0.259896 0.507010 -1.284032 -H -1.288000 0.305474 -0.408652 -Cl 0.443302 -1.148024 0.503033 - 6 - energy= -595.64682363509269 -C -0.260082 0.465317 -0.381633 -F 0.414123 3.040166 1.412717 -H -0.019845 1.332382 0.243257 -H 0.240698 0.451436 -1.331036 -H -1.309431 0.250979 -0.459095 -Cl 0.470054 -1.059075 0.567428 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+00 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 8 -595.672316 -595.635185 -595.762647 -595.632183 0.05591 0.01447 0.00076 0.00005 106.0 - ok - - it,converged= 8 F - neb: iteration # 9 - neb: using fixed point - neb: ||,= 6.9210345085673669E-002 0.12474938792280924 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28974134 2.21529638 -0.07125759 2.000 - 2 -0.48873447 4.96728019 0.28162010 1.720 - 3 0.73810814 1.82399204 1.57269320 1.300 - 4 0.74073815 1.68008203 -1.75876740 1.300 - 5 -2.10651557 1.27172023 -0.08417546 1.300 - 6 0.52840161 -3.49011943 0.15746810 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 175 ) 175 - 2 ( 24, 361 ) 361 - 3 ( 9, 134 ) 134 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.271 angstrom**2 - molecular volume = 55.740 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 106.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 106.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.677D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7542516668 2.44D-02 6.80D-03 104.1 - 2 -595.7542930603 3.98D-04 1.58D-04 104.2 - 3 -595.7542934326 2.66D-05 1.39D-05 104.3 - 4 -595.7542933721 2.42D-06 1.19D-06 104.3 - 5 -595.7542934007 5.37D-07 1.89D-07 104.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7542934007 - (electrostatic) solvation energy = 595.7542934007 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.754293400749 - One-electron energy = -1001.653645582076 - Two-electron energy = 318.306192088505 - Nuclear repulsion energy = 81.068878107038 - COSMO energy = 6.524281985783 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9727 - 2 -26.0988 - 3 -11.2221 - 4 -10.3617 - 5 -7.8245 - 6 -7.8245 - 7 -7.8245 - 8 -1.5157 - 9 -0.9485 - 10 -0.9267 - 11 -0.6552 - 12 -0.6419 - 13 -0.6022 - 14 -0.5083 - 15 -0.5081 - 16 -0.3629 - 17 -0.3627 - 18 -0.3595 - 19 0.3004 - 20 0.3284 - 21 0.3639 - 22 0.3811 - 23 0.7403 - 24 0.8681 - 25 0.8701 - 26 0.8763 - 27 0.9491 - 28 0.9589 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.485368D-01 - MO Center= 1.4D-01, -8.5D-01, 5.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.455476 6 Cl s 30 0.452672 6 Cl s - 26 -0.378477 6 Cl s 6 0.321974 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.267454D-01 - MO Center= -2.1D-05, 2.1D-01, 2.7D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.480850 1 C s 34 -0.335174 6 Cl s - 30 -0.319652 6 Cl s 26 0.270426 6 Cl s - 15 -0.221087 2 F s 2 0.175561 1 C s - 1 -0.165908 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.551655D-01 - MO Center= -1.9D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.311071 2 F pz 14 0.288342 2 F pz - 5 0.242799 1 C pz 9 0.215162 1 C pz - 16 0.204141 2 F px 12 0.188475 2 F px - 19 0.153491 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.418920D-01 - MO Center= -2.4D-01, 1.9D+00, -6.1D-03, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.352819 2 F px 12 0.326173 2 F px - 7 0.230936 1 C px 3 0.226267 1 C px - 18 -0.209764 2 F pz 14 -0.193891 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.021669D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.463370 2 F py 13 0.389603 2 F py - 4 -0.256169 1 C py 18 0.186631 2 F pz - 14 0.162481 2 F pz 8 -0.155860 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.083413D-01 - MO Center= -2.8D-01, 1.7D+00, 1.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.428066 2 F px 12 0.361373 2 F px - 3 -0.279050 1 C px 24 0.213861 5 H s - 23 0.196168 5 H s 19 -0.176227 3 H s - 18 0.156501 2 F pz 20 -0.156936 3 H s - - Vector 15 Occ=2.000000D+00 E=-5.080893D-01 - MO Center= -9.0D-02, 1.7D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.413463 2 F pz 14 0.349458 2 F pz - 5 -0.276244 1 C pz 22 0.230935 4 H s - 21 0.211113 4 H s - - Vector 16 Occ=2.000000D+00 E=-3.629337D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580673 6 Cl pz 33 0.549811 6 Cl pz - 29 -0.263159 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.627473D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.579439 6 Cl px 31 0.549011 6 Cl px - 27 -0.262736 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.595229D-01 - MO Center= 2.7D-01, -1.8D+00, 8.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575322 6 Cl py 32 0.552013 6 Cl py - 28 -0.263419 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.003968D-01 - MO Center= -6.4D-02, 1.1D+00, 1.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.563987 1 C s 20 -1.161806 3 H s - 8 -0.944458 1 C py 24 -0.776438 5 H s - 22 -0.770161 4 H s 15 0.357687 2 F s - 4 -0.263810 1 C py 17 -0.251473 2 F py - 7 0.235742 1 C px 9 0.172533 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.283701D-01 - MO Center= -3.0D-01, 9.8D-01, -4.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.554653 1 C s 22 -1.076457 4 H s - 24 -1.005789 5 H s 9 -0.584502 1 C pz - 15 -0.382089 2 F s 17 0.366144 2 F py - 7 -0.337581 1 C px 8 0.219213 1 C py - 13 0.199112 2 F py 30 0.198589 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.639442D-01 - MO Center= -3.8D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.507193 5 H s 22 1.441965 4 H s - 7 -1.193914 1 C px 9 0.660746 1 C pz - 3 -0.280322 1 C px 8 -0.167456 1 C py - 5 0.156150 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.810910D-01 - MO Center= 2.6D-01, 1.0D+00, 6.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.829529 3 H s 9 -1.132719 1 C pz - 6 -0.739649 1 C s 22 -0.580561 4 H s - 7 -0.572802 1 C px 24 -0.539375 5 H s - 8 -0.498965 1 C py 15 0.375468 2 F s - 17 -0.310486 2 F py 5 -0.233151 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.403415D-01 - MO Center= 2.6D-01, -1.7D+00, 7.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742920 6 Cl s 34 -1.603443 6 Cl s - 26 -0.417071 6 Cl s 6 -0.386243 1 C s - 4 -0.272521 1 C py 8 0.183944 1 C py - 20 0.175990 3 H s 32 -0.161767 6 Cl py - 36 0.152626 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.681016D-01 - MO Center= 2.0D-01, -1.5D+00, 8.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.124523 6 Cl pz 37 -1.039143 6 Cl pz - 9 -0.559333 1 C pz 29 -0.326851 6 Cl pz - 31 -0.269848 6 Cl px 21 -0.262861 4 H s - 35 0.249963 6 Cl px 5 0.181080 1 C pz - 22 -0.171412 4 H s 19 0.167132 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.700760D-01 - MO Center= 2.5D-01, -1.5D+00, 5.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.127744 6 Cl px 35 -1.043952 6 Cl px - 7 -0.521842 1 C px 27 -0.327628 6 Cl px - 33 0.275385 6 Cl pz 37 -0.255086 6 Cl pz - 23 -0.248043 5 H s 9 -0.180553 1 C pz - 24 -0.176062 5 H s 19 0.172293 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.763441D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.032627 6 Cl py 36 -0.920892 6 Cl py - 4 -0.500878 1 C py 8 0.408344 1 C py - 6 -0.328192 1 C s 28 -0.302293 6 Cl py - 20 0.164597 3 H s 31 -0.157891 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.490962D-01 - MO Center= -1.7D-01, 8.3D-01, -1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.189649 1 C pz 7 0.753869 1 C px - 5 -0.619971 1 C pz 19 -0.504754 3 H s - 3 -0.406295 1 C px 33 0.379825 6 Cl pz - 37 -0.378426 6 Cl pz 23 0.286367 5 H s - 21 0.242532 4 H s 31 0.225448 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.589107D-01 - MO Center= -7.2D-02, 9.1D-01, 7.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.116312 1 C px 9 -0.727064 1 C pz - 3 -0.617350 1 C px 21 -0.477806 4 H s - 23 0.451250 5 H s 5 0.400059 1 C pz - 35 -0.347030 6 Cl px 31 0.344405 6 Cl px - 37 0.233452 6 Cl pz 33 -0.232233 6 Cl pz - - - center of mass - -------------- - x = 0.07367580 y = 0.05394398 z = 0.14102409 - - moments of inertia (a.u.) - ------------------ - 967.914748173161 118.676407469407 0.138696907728 - 118.676407469407 27.188710371879 -4.744352925196 - 0.138696907728 -4.744352925196 981.743377718402 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.424825 0.000000 2.218100 - 1 0 1 0 2.230770 0.000000 3.441064 - 1 0 0 1 -0.293999 0.000000 4.513743 - - 2 2 0 0 -20.460948 0.000000 12.930898 - 2 1 1 0 2.739386 0.000000 -57.139541 - 2 1 0 1 0.007046 0.000000 0.334998 - 2 0 2 0 -41.135560 0.000000 466.352847 - 2 0 1 1 0.020304 0.000000 2.106590 - 2 0 0 2 -20.108574 0.000000 6.739502 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.289741 2.215296 -0.071258 0.001411 -0.026788 -0.003583 - 2 F -0.488734 4.967280 0.281620 0.010601 0.020995 0.023102 - 3 H 0.738108 1.823992 1.572693 -0.011705 0.024319 -0.013737 - 4 H 0.740738 1.680082 -1.758767 0.001680 -0.012486 -0.003843 - 5 H -2.106516 1.271720 -0.084175 -0.001323 -0.012334 -0.002212 - 6 Cl 0.528402 -3.490119 0.157468 -0.000665 0.006294 0.000273 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75429340074936 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32379990 2.07148579 -0.17580566 2.000 - 2 -0.31747527 5.03285933 0.59318411 1.720 - 3 0.65870552 1.88379521 1.46161017 1.300 - 4 0.69311858 1.57449585 -1.88147193 1.300 - 5 -2.17573188 1.17311999 -0.20217521 1.300 - 6 0.58743947 -3.26750474 0.30223948 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 381 ) 381 - 3 ( 8, 118 ) 118 - 4 ( 11, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.601 angstrom**2 - molecular volume = 55.920 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 107.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 107.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.703D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7190313214 3.15D-02 6.65D-03 105.0 - 2 -595.7191124693 9.88D-04 4.23D-04 105.1 - 3 -595.7191132418 1.04D-04 5.87D-05 105.1 - 4 -595.7191133282 1.28D-05 5.18D-06 105.2 - 5 -595.7191131790 2.00D-06 1.09D-06 105.3 - 6 -595.7191133071 5.04D-07 2.27D-07 105.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7191133071 - (electrostatic) solvation energy = 595.7191133071 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.719113307052 - One-electron energy = -1001.834871828693 - Two-electron energy = 318.552198445283 - Nuclear repulsion energy = 81.007842579443 - COSMO energy = 6.555717496915 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9741 - 2 -26.0677 - 3 -11.2292 - 4 -10.3631 - 5 -7.8260 - 6 -7.8259 - 7 -7.8258 - 8 -1.4634 - 9 -0.9557 - 10 -0.9262 - 11 -0.6455 - 12 -0.6121 - 13 -0.5500 - 14 -0.5126 - 15 -0.5005 - 16 -0.3643 - 17 -0.3640 - 18 -0.3591 - 19 0.2477 - 20 0.3089 - 21 0.3580 - 22 0.3796 - 23 0.7397 - 24 0.8642 - 25 0.8661 - 26 0.8951 - 27 0.9447 - 28 0.9568 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.463448D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.788183 2 F s 10 -0.248106 2 F s - 11 0.236978 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.557003D-01 - MO Center= 1.2D-01, -5.6D-01, 7.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.422509 6 Cl s 34 0.420015 6 Cl s - 6 0.367138 1 C s 26 -0.352205 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.262072D-01 - MO Center= 5.1D-02, -7.7D-02, 4.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460925 1 C s 34 -0.379424 6 Cl s - 30 -0.358249 6 Cl s 26 0.303865 6 Cl s - 15 -0.174342 2 F s 2 0.168888 1 C s - 1 -0.158640 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.455200D-01 - MO Center= -1.3D-01, 1.5D+00, 5.9D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.291932 1 C pz 9 0.223197 1 C pz - 17 -0.200401 2 F py 19 0.195019 3 H s - 18 0.189771 2 F pz 13 -0.177197 2 F py - 14 0.176212 2 F pz 3 0.150128 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.120615D-01 - MO Center= -2.3D-01, 1.6D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.297394 2 F px 12 0.271996 2 F px - 3 0.270616 1 C px 7 0.258794 1 C px - 23 -0.168170 5 H s 21 0.163891 4 H s - 18 -0.161463 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.499972D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.386239 2 F pz 14 0.331908 2 F pz - 17 0.321456 2 F py 13 0.268417 2 F py - 4 -0.201872 1 C py 8 -0.177344 1 C py - 16 0.163504 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.125647D-01 - MO Center= -2.2D-01, 2.0D+00, 6.1D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.433264 2 F px 12 0.369773 2 F px - 18 -0.251674 2 F pz 3 -0.214202 1 C px - 14 -0.214898 2 F pz 22 -0.186642 4 H s - 24 0.186830 5 H s 23 0.164737 5 H s - 21 -0.162698 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.005043D-01 - MO Center= -9.6D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.341718 2 F py 18 -0.299709 2 F pz - 13 0.284105 2 F py 14 -0.257310 2 F pz - 16 -0.232906 2 F px 5 0.212163 1 C pz - 12 -0.198494 2 F px 19 0.197622 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.643296D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.570126 6 Cl pz 33 0.540444 6 Cl pz - 29 -0.258612 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.639913D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.568828 6 Cl px 31 0.539700 6 Cl px - 27 -0.258192 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.590551D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574236 6 Cl py 32 0.547378 6 Cl py - 28 -0.261376 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.476867D-01 - MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.729523 1 C py 20 0.505020 3 H s - 17 0.427189 2 F py 15 -0.405063 2 F s - 4 0.370452 1 C py 9 -0.300173 1 C pz - 7 -0.263407 1 C px 13 0.255215 2 F py - 18 0.160649 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.089423D-01 - MO Center= -2.7D-01, 7.2D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.216351 1 C s 24 -1.242711 5 H s - 22 -1.233761 4 H s 20 -0.811512 3 H s - 8 -0.499198 1 C py 9 -0.202501 1 C pz - 1 -0.160783 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.579780D-01 - MO Center= -3.8D-01, 7.4D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.473261 5 H s 22 1.451199 4 H s - 7 -1.192246 1 C px 9 0.636125 1 C pz - 3 -0.279145 1 C px 8 -0.161531 1 C py - 5 0.151691 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.795529D-01 - MO Center= 2.7D-01, 9.7D-01, 5.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.092416 3 H s 9 -1.322364 1 C pz - 22 -0.730378 4 H s 6 -0.673483 1 C s - 7 -0.657149 1 C px 24 -0.607079 5 H s - 8 -0.366011 1 C py 5 -0.241715 1 C pz - 15 0.198997 2 F s 17 -0.195069 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.396577D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746634 6 Cl s 34 -1.600140 6 Cl s - 26 -0.419374 6 Cl s 6 -0.347068 1 C s - 4 -0.243844 1 C py 32 -0.193257 6 Cl py - 36 0.191517 6 Cl py 8 0.180900 1 C py - 20 0.160273 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.642375D-01 - MO Center= 1.9D-01, -1.2D+00, 1.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.028983 6 Cl pz 37 -0.945868 6 Cl pz - 9 -0.642990 1 C pz 31 -0.469089 6 Cl px - 35 0.430759 6 Cl px 29 -0.299468 6 Cl pz - 21 -0.291659 4 H s 5 0.226125 1 C pz - 22 -0.191440 4 H s 7 0.180511 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.660536D-01 - MO Center= 2.4D-01, -1.2D+00, 6.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.010127 6 Cl px 35 -0.930450 6 Cl px - 7 -0.599113 1 C px 33 0.439708 6 Cl pz - 37 -0.405438 6 Cl pz 9 -0.378150 1 C pz - 27 -0.293822 6 Cl px 23 -0.259311 5 H s - 20 0.252135 3 H s 32 0.236908 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.951090D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.062990 6 Cl py 36 -0.952071 6 Cl py - 4 -0.412190 1 C py 28 -0.310303 6 Cl py - 8 0.306449 1 C py 6 -0.301796 1 C s - 31 -0.251218 6 Cl px 35 0.228854 6 Cl px - 19 0.169737 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.446635D-01 - MO Center= -1.6D-01, 5.6D-01, -1.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.210574 1 C pz 7 0.715711 1 C px - 5 -0.610174 1 C pz 37 -0.457211 6 Cl pz - 33 0.454375 6 Cl pz 19 -0.447396 3 H s - 3 -0.384974 1 C px 23 0.277764 5 H s - 21 0.254378 4 H s 35 -0.245115 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.567865D-01 - MO Center= -5.9D-02, 7.2D-01, 3.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.071281 1 C px 9 -0.673740 1 C pz - 3 -0.610669 1 C px 21 -0.461178 4 H s - 23 0.441839 5 H s 35 -0.431799 6 Cl px - 31 0.421618 6 Cl px 5 0.376998 1 C pz - 37 0.272792 6 Cl pz 33 -0.267507 6 Cl pz - - - center of mass - -------------- - x = 0.14196991 y = 0.15771501 z = 0.27687698 - - moments of inertia (a.u.) - ------------------ - 922.532800492846 107.292813857186 -0.701372236136 - 107.292813857186 30.265150211648 -14.351431877050 - -0.701372236136 -14.351431877050 931.351687297634 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.562614 0.000000 4.362486 - 1 0 1 0 1.745643 0.000000 6.808479 - 1 0 0 1 -0.641842 0.000000 8.799857 - - 2 2 0 0 -20.354111 0.000000 13.050756 - 2 1 1 0 2.609156 0.000000 -51.255814 - 2 1 0 1 -0.039077 0.000000 1.763536 - 2 0 2 0 -41.190584 0.000000 442.619293 - 2 0 1 1 -0.290049 0.000000 7.448793 - 2 0 0 2 -20.127518 0.000000 10.622296 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.323800 2.071486 -0.175806 0.012015 -0.053290 -0.001806 - 2 F -0.317475 5.032859 0.593184 0.019165 0.042593 0.044515 - 3 H 0.658706 1.883795 1.461610 -0.025811 0.042795 -0.033254 - 4 H 0.693119 1.574496 -1.881472 -0.000140 -0.020946 -0.004995 - 5 H -2.175732 1.173120 -0.202175 -0.003985 -0.021814 -0.004886 - 6 Cl 0.587439 -3.267505 0.302239 -0.001243 0.010663 0.000426 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71911330705234 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35548419 1.84175372 -0.27287295 2.000 - 2 -0.16785519 5.15303101 0.88122926 1.720 - 3 0.58005907 2.00249623 1.36270131 1.300 - 4 0.67229230 1.48280055 -1.98544095 1.300 - 5 -2.23552560 1.07949706 -0.29548649 1.300 - 6 0.62877012 -3.09132714 0.40745077 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 404 ) 404 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 89.970 angstrom**2 - molecular volume = 55.523 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 108.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 108.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6684716762 2.36D-02 6.91D-03 106.0 - 2 -595.6685166662 2.27D-04 9.10D-05 106.0 - 3 -595.6685168330 1.84D-05 1.03D-05 106.1 - 4 -595.6685168100 2.95D-06 1.02D-06 106.2 - 5 -595.6685169015 1.49D-06 5.57D-07 106.3 - 6 -595.6685169008 1.04D-06 2.70D-07 106.4 - 7 -595.6685168950 5.72D-07 2.70D-07 106.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6685168950 - (electrostatic) solvation energy = 595.6685168950 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.668516894988 - One-electron energy = -1000.744424126574 - Two-electron energy = 318.210671713155 - Nuclear repulsion energy = 80.345004397554 - COSMO energy = 6.520231120877 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9813 - 2 -26.0002 - 3 -11.2432 - 4 -10.3704 - 5 -7.8333 - 6 -7.8329 - 7 -7.8329 - 8 -1.3913 - 9 -0.9698 - 10 -0.9286 - 11 -0.6452 - 12 -0.6066 - 13 -0.4853 - 14 -0.4852 - 15 -0.4574 - 16 -0.3698 - 17 -0.3694 - 18 -0.3586 - 19 0.1689 - 20 0.3051 - 21 0.3537 - 22 0.3800 - 23 0.7405 - 24 0.8514 - 25 0.8550 - 26 0.9178 - 27 0.9422 - 28 0.9467 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.391303D+00 - MO Center= -8.9D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.802665 2 F s 10 -0.250638 2 F s - 11 0.237545 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.697730D-01 - MO Center= 9.5D-02, -4.1D-01, 5.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.403246 6 Cl s 6 0.395065 1 C s - 34 0.389782 6 Cl s 26 -0.333663 6 Cl s - 2 0.153940 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.286433D-01 - MO Center= 7.4D-02, -2.7D-01, 5.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.444092 1 C s 34 -0.409404 6 Cl s - 30 -0.381640 6 Cl s 26 0.324586 6 Cl s - 2 0.170764 1 C s 1 -0.155186 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.452131D-01 - MO Center= -1.2D-01, 1.2D+00, 3.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.331714 1 C pz 19 0.239100 3 H s - 9 0.237243 1 C pz 3 0.183868 1 C px - 17 -0.167449 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.066324D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.335645 1 C px 7 0.265497 1 C px - 21 0.221308 4 H s 23 -0.219591 5 H s - 5 -0.197078 1 C pz 22 0.159053 4 H s - 24 -0.157405 5 H s 9 -0.155944 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.853012D-01 - MO Center= -9.5D-02, 2.5D+00, 4.2D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.466894 2 F pz 14 0.396124 2 F pz - 16 0.355549 2 F px 12 0.301629 2 F px - 6 -0.155010 1 C s - - Vector 14 Occ=2.000000D+00 E=-4.851734D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.480371 2 F px 12 0.407100 2 F px - 18 -0.361551 2 F pz 14 -0.306472 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.573591D-01 - MO Center= -4.7D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.491701 2 F py 13 0.408691 2 F py - 8 -0.193302 1 C py 32 0.162189 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.698458D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.542275 6 Cl pz 33 0.518242 6 Cl pz - 29 -0.247541 6 Cl pz 35 0.203693 6 Cl px - 31 0.194480 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.694036D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.538432 6 Cl px 31 0.515326 6 Cl px - 27 -0.246045 6 Cl px 37 -0.204187 6 Cl pz - 33 -0.195428 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.585987D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.556077 6 Cl py 32 0.521083 6 Cl py - 28 -0.249218 6 Cl py 17 -0.210118 2 F py - 13 -0.166812 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.688719D-01 - MO Center= -1.9D-01, 1.3D+00, -7.4D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.655976 1 C py 4 0.415773 1 C py - 17 0.346505 2 F py 15 -0.250436 2 F s - 13 0.226744 2 F py 6 0.180728 1 C s - 7 -0.176604 1 C px 18 0.174396 2 F pz - 36 0.163208 6 Cl py 9 -0.155998 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.051002D-01 - MO Center= -3.1D-01, 6.9D-01, -4.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.188074 1 C s 22 -1.279175 4 H s - 24 -1.258102 5 H s 20 -0.679254 3 H s - 8 -0.408053 1 C py 9 -0.276935 1 C pz - 1 -0.155979 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.536938D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.507165 4 H s 24 -1.507982 5 H s - 7 -1.194660 1 C px 9 0.715630 1 C pz - 3 -0.267516 1 C px 8 -0.162104 1 C py - 5 0.159160 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.799984D-01 - MO Center= 2.6D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.280476 3 H s 9 -1.342738 1 C pz - 7 -0.760185 1 C px 6 -0.751252 1 C s - 24 -0.669388 5 H s 22 -0.622853 4 H s - 8 -0.345317 1 C py 5 -0.217265 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.405170D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751608 6 Cl s 34 -1.604900 6 Cl s - 26 -0.420010 6 Cl s 6 -0.308316 1 C s - 32 -0.253179 6 Cl py 36 0.245594 6 Cl py - 4 -0.188308 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.513899D-01 - MO Center= 1.2D-01, -9.4D-01, 6.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.026025 6 Cl pz 37 -0.928895 6 Cl pz - 9 -0.855436 1 C pz 5 0.326685 1 C pz - 19 0.306754 3 H s 20 0.304810 3 H s - 29 -0.299580 6 Cl pz 21 -0.240336 4 H s - 7 -0.220506 1 C px 32 0.206304 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.549980D-01 - MO Center= 2.6D-01, -9.9D-01, 1.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.041466 6 Cl px 35 -0.946413 6 Cl px - 7 -0.711480 1 C px 23 -0.307995 5 H s - 27 -0.303781 6 Cl px 3 0.293221 1 C px - 33 -0.228764 6 Cl pz 21 0.215690 4 H s - 24 -0.207762 5 H s 37 0.207838 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 9.178293D-01 - MO Center= 2.4D-01, -1.2D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.077780 6 Cl py 36 -1.006316 6 Cl py - 28 -0.311447 6 Cl py 31 -0.304905 6 Cl px - 35 0.289531 6 Cl px 6 -0.265820 1 C s - 33 -0.264979 6 Cl pz 37 0.253691 6 Cl pz - 4 -0.241593 1 C py 19 0.236781 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.422155D-01 - MO Center= -1.0D-01, 2.5D-01, -2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.049127 1 C pz 7 0.850963 1 C px - 5 -0.523523 1 C pz 37 -0.468646 6 Cl pz - 3 -0.455432 1 C px 33 0.457180 6 Cl pz - 36 -0.379454 6 Cl py 19 -0.364441 3 H s - 32 0.353188 6 Cl py 23 0.349882 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.467317D-01 - MO Center= -6.2D-02, 4.3D-01, 5.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.948831 1 C px 9 -0.829436 1 C pz - 3 -0.523138 1 C px 35 -0.489279 6 Cl px - 31 0.468950 6 Cl px 21 -0.464726 4 H s - 5 0.446959 1 C pz 37 0.410619 6 Cl pz - 33 -0.396927 6 Cl pz 23 0.367105 5 H s - - - center of mass - -------------- - x = 0.19628305 y = 0.23917342 z = 0.38831516 - - moments of inertia (a.u.) - ------------------ - 899.822831772620 95.755244718684 -2.171248065175 - 95.755244718684 36.031687686857 -29.249642424286 - -2.171248065175 -29.249642424286 901.891148981062 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.42 1.46 1.10 1.38 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.686263 0.000000 6.062316 - 1 0 1 0 0.946554 0.000000 9.440034 - 1 0 0 1 -1.033420 0.000000 12.302263 - - 2 2 0 0 -20.082331 0.000000 13.518794 - 2 1 1 0 2.368707 0.000000 -45.011235 - 2 1 0 1 -0.122519 0.000000 3.722239 - 2 0 2 0 -43.198367 0.000000 429.167060 - 2 0 1 1 -1.255615 0.000000 15.906860 - 2 0 0 2 -20.208191 0.000000 16.144360 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.355484 1.841754 -0.272873 0.010025 -0.041304 0.008536 - 2 F -0.167855 5.153031 0.881229 0.019959 0.035241 0.042788 - 3 H 0.580059 2.002496 1.362701 -0.031060 0.033487 -0.045768 - 4 H 0.672292 1.482801 -1.985441 -0.001014 -0.019812 -0.001663 - 5 H -2.235526 1.079497 -0.295486 0.003426 -0.019007 -0.004438 - 6 Cl 0.628770 -3.091327 0.407451 -0.001337 0.011394 0.000546 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66851689498833 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36352888 1.58269745 -0.34566241 2.000 - 2 -0.02757497 5.27735440 1.15250420 1.720 - 3 0.49059227 2.14781988 1.24989223 1.300 - 4 0.64785655 1.39514421 -2.07315515 1.300 - 5 -2.28369144 0.99406904 -0.37629104 1.300 - 6 0.65860298 -2.92883354 0.49029313 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 178 ) 178 - 2 ( 26, 424 ) 424 - 3 ( 8, 78 ) 78 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 110 - molecular surface = 90.610 angstrom**2 - molecular volume = 55.897 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 109.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 109.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6368753329 3.19D-02 9.31D-03 107.1 - 2 -595.6369590277 1.15D-03 6.93D-04 107.1 - 3 -595.6369589669 1.80D-04 1.27D-04 107.2 - 4 -595.6369586360 3.40D-05 2.38D-05 107.3 - 5 -595.6369585776 4.59D-06 1.84D-06 107.4 - 6 -595.6369586646 7.88D-07 4.00D-07 107.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6369586646 - (electrostatic) solvation energy = 595.6369586646 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.636958664589 - One-electron energy = -1000.602833327924 - Two-electron energy = 318.286351082485 - Nuclear repulsion energy = 80.211860236607 - COSMO energy = 6.467663344243 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0023 - 2 -25.9083 - 3 -11.2521 - 4 -10.3915 - 5 -7.8546 - 6 -7.8537 - 7 -7.8537 - 8 -1.3179 - 9 -0.9930 - 10 -0.9334 - 11 -0.6487 - 12 -0.6213 - 13 -0.4256 - 14 -0.4215 - 15 -0.4150 - 16 -0.3847 - 17 -0.3843 - 18 -0.3535 - 19 0.1245 - 20 0.3012 - 21 0.3499 - 22 0.4016 - 23 0.7386 - 24 0.8318 - 25 0.8382 - 26 0.9239 - 27 0.9401 - 28 0.9443 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.317906D+00 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814473 2 F s 10 -0.251567 2 F s - 11 0.233370 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.930452D-01 - MO Center= 1.2D-01, -5.5D-01, 7.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.430138 6 Cl s 34 0.400338 6 Cl s - 6 0.377164 1 C s 26 -0.352331 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.334172D-01 - MO Center= 3.5D-02, -1.4D-01, 6.1D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.474568 1 C s 34 -0.391876 6 Cl s - 30 -0.359097 6 Cl s 26 0.305710 6 Cl s - 2 0.186951 1 C s 1 -0.166234 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.486546D-01 - MO Center= -1.1D-01, 1.0D+00, 4.3D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345794 1 C pz 9 0.253715 1 C pz - 19 0.252933 3 H s 3 0.192217 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.212732D-01 - MO Center= -2.8D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349959 1 C px 7 0.257458 1 C px - 21 0.233528 4 H s 23 -0.229304 5 H s - 5 -0.209478 1 C pz 22 0.162935 4 H s - 24 -0.159858 5 H s 9 -0.154406 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.256082D-01 - MO Center= 9.8D-02, 8.5D-01, 3.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.333242 6 Cl py 18 0.313299 2 F pz - 36 0.305520 6 Cl py 14 0.257973 2 F pz - 17 0.228329 2 F py 8 -0.218980 1 C py - 13 0.187667 2 F py 28 -0.158155 6 Cl py - 16 0.150154 2 F px - - Vector 14 Occ=2.000000D+00 E=-4.215210D-01 - MO Center= -1.7D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536373 2 F px 12 0.439994 2 F px - 18 -0.320427 2 F pz 14 -0.262765 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.149849D-01 - MO Center= 1.2D-02, 2.3D+00, 5.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.380199 2 F pz 17 -0.342241 2 F py - 14 0.312964 2 F pz 13 -0.284016 2 F py - 16 0.281295 2 F px 12 0.231946 2 F px - 20 0.185648 3 H s 6 -0.178379 1 C s - 36 -0.161873 6 Cl py 32 -0.154850 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.846689D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.527219 6 Cl pz 33 0.517350 6 Cl pz - 29 -0.245684 6 Cl pz 35 0.208398 6 Cl px - 31 0.203943 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.842947D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.525432 6 Cl px 31 0.516777 6 Cl px - 27 -0.245255 6 Cl px 37 -0.214526 6 Cl pz - 33 -0.211101 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.534668D-01 - MO Center= 1.7D-01, 6.0D-01, 4.3D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.432924 6 Cl py 17 0.413367 2 F py - 32 -0.389644 6 Cl py 13 0.330617 2 F py - 28 0.186685 6 Cl py 18 0.167544 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.245308D-01 - MO Center= -1.5D-01, 8.7D-01, -9.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.688719 1 C py 4 0.430685 1 C py - 36 0.276120 6 Cl py 17 0.226578 2 F py - 32 0.181702 6 Cl py 7 -0.160766 1 C px - 13 0.153956 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.011573D-01 - MO Center= -3.9D-01, 6.3D-01, -5.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.143813 1 C s 22 -1.330032 4 H s - 24 -1.318755 5 H s 20 -0.452779 3 H s - 9 -0.419406 1 C pz 8 -0.252035 1 C py - 7 -0.201451 1 C px 1 -0.154581 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.499457D-01 - MO Center= -4.3D-01, 6.3D-01, -6.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.547352 4 H s 24 -1.550119 5 H s - 7 -1.235891 1 C px 9 0.728717 1 C pz - 3 -0.262818 1 C px 8 -0.165825 1 C py - 5 0.154722 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.016105D-01 - MO Center= 2.7D-01, 1.1D+00, 6.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.404170 3 H s 9 -1.321642 1 C pz - 6 -0.938526 1 C s 7 -0.723572 1 C px - 24 -0.572342 5 H s 22 -0.534091 4 H s - 8 -0.470346 1 C py 5 -0.201806 1 C pz - 15 -0.175114 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.385574D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743549 6 Cl s 34 -1.612210 6 Cl s - 26 -0.414189 6 Cl s 32 -0.322254 6 Cl py - 36 0.292563 6 Cl py 6 -0.257671 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.317892D-01 - MO Center= 1.4D-01, -8.8D-01, 8.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.946373 6 Cl pz 37 -0.840230 6 Cl pz - 9 -0.778058 1 C pz 31 0.331146 6 Cl px - 5 0.326043 1 C pz 19 0.326078 3 H s - 7 -0.298334 1 C px 32 0.293064 6 Cl py - 35 -0.293795 6 Cl px 29 -0.277064 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.381991D-01 - MO Center= 2.5D-01, -9.0D-01, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.973951 6 Cl px 35 -0.872480 6 Cl px - 7 -0.682260 1 C px 33 -0.394196 6 Cl pz - 37 0.354152 6 Cl pz 3 0.299750 1 C px - 23 -0.295363 5 H s 27 -0.284543 6 Cl px - 21 0.259358 4 H s 9 0.253093 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.239489D-01 - MO Center= 1.9D-01, -1.0D+00, 1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.158468 6 Cl py 32 1.107836 6 Cl py - 34 -0.492746 6 Cl s 30 0.451673 6 Cl s - 28 -0.313884 6 Cl py 8 -0.302494 1 C py - 21 0.298030 4 H s 23 0.286055 5 H s - 35 0.261190 6 Cl px 31 -0.253331 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.400824D-01 - MO Center= 5.2D-02, 2.7D-01, 7.2D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.250141 1 C px 35 -0.663633 6 Cl px - 3 -0.653511 1 C px 31 0.611673 6 Cl px - 23 0.452141 5 H s 9 -0.374544 1 C pz - 21 -0.349902 4 H s 37 0.209210 6 Cl pz - 8 0.201345 1 C py 5 0.199634 1 C pz - - Vector 28 Occ=0.000000D+00 E= 9.443258D-01 - MO Center= -1.5D-01, 7.4D-02, -1.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.309222 1 C pz 37 -0.700261 6 Cl pz - 5 -0.670043 1 C pz 33 0.653410 6 Cl pz - 19 -0.405791 3 H s 7 0.403544 1 C px - 21 0.292234 4 H s 20 -0.242647 3 H s - 3 -0.228446 1 C px 35 -0.219690 6 Cl px - - - center of mass - -------------- - x = 0.24626728 y = 0.31030626 z = 0.48823713 - - moments of inertia (a.u.) - ------------------ - 884.780161872323 82.708926145223 -4.031064255617 - 82.708926145223 43.183652648015 -47.733072862895 - -4.031064255617 -47.733072862895 878.608113097868 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.782468 0.000000 7.621660 - 1 0 1 0 -0.325124 0.000000 11.739237 - 1 0 0 1 -1.488127 0.000000 15.433993 - - 2 2 0 0 -19.765061 0.000000 14.049292 - 2 1 1 0 1.725359 0.000000 -37.866388 - 2 1 0 1 -0.240267 0.000000 6.086785 - 2 0 2 0 -46.325196 0.000000 419.058664 - 2 0 1 1 -3.185470 0.000000 26.463439 - 2 0 0 2 -20.534496 0.000000 22.759671 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.363529 1.582697 -0.345662 0.007706 0.011218 0.017183 - 2 F -0.027575 5.277354 1.152504 0.010884 0.012706 0.022235 - 3 H 0.490592 2.147820 1.249892 -0.025483 0.000976 -0.044257 - 4 H 0.647857 1.395144 -2.073155 -0.001884 -0.014168 0.004646 - 5 H -2.283691 0.994069 -0.376291 0.008600 -0.013216 -0.001462 - 6 Cl 0.658603 -2.928834 0.490293 0.000177 0.002484 0.001654 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63695866458909 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36658150 1.35097068 -0.40335987 2.000 - 2 0.12116851 5.37352079 1.43225136 1.720 - 3 0.38504342 2.28513670 1.10804759 1.300 - 4 0.61660519 1.29965513 -2.15436464 1.300 - 5 -2.32221614 0.90379254 -0.46245595 1.300 - 6 0.68823703 -2.74482441 0.57746246 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 26, 444 ) 444 - 3 ( 7, 47 ) 47 - 4 ( 13, 155 ) 155 - 5 ( 14, 148 ) 148 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.502 angstrom**2 - molecular volume = 55.871 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 110.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 110.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6346508285 4.03D-02 1.50D-02 108.1 - 2 -595.6347951453 1.52D-03 8.31D-04 108.1 - 3 -595.6347971073 2.82D-04 1.84D-04 108.2 - 4 -595.6347974410 5.46D-05 3.73D-05 108.3 - 5 -595.6347978354 6.91D-06 3.75D-06 108.4 - 6 -595.6347975194 2.74D-06 1.50D-06 108.5 - 7 -595.6347976682 7.01D-07 3.19D-07 108.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6347976682 - (electrostatic) solvation energy = 595.6347976682 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634797668224 - One-electron energy = -1001.801600723880 - Two-electron energy = 318.907636969805 - Nuclear repulsion energy = 80.837322979459 - COSMO energy = 6.421843106392 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0320 - 2 -25.8455 - 3 -11.2409 - 4 -10.4216 - 5 -7.8849 - 6 -7.8832 - 7 -7.8832 - 8 -1.2701 - 9 -1.0206 - 10 -0.9298 - 11 -0.6344 - 12 -0.6185 - 13 -0.4306 - 14 -0.4061 - 15 -0.4048 - 16 -0.3752 - 17 -0.3705 - 18 -0.3412 - 19 0.1200 - 20 0.3030 - 21 0.3495 - 22 0.4428 - 23 0.7344 - 24 0.8167 - 25 0.8243 - 26 0.9064 - 27 0.9426 - 28 0.9525 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.270093D+00 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820283 2 F s 10 -0.251929 2 F s - 11 0.230168 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.020605D+00 - MO Center= 1.9D-01, -7.9D-01, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.478546 6 Cl s 34 0.429475 6 Cl s - 26 -0.388313 6 Cl s 6 0.329675 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.297949D-01 - MO Center= -4.0D-02, 1.1D-01, -7.6D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535481 1 C s 34 -0.344681 6 Cl s - 30 -0.307213 6 Cl s 26 0.260947 6 Cl s - 2 0.199272 1 C s 1 -0.182068 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.344046D-01 - MO Center= -1.1D-01, 9.1D-01, -2.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.338672 1 C pz 9 0.263215 1 C pz - 19 0.250416 3 H s 3 0.178421 1 C px - 4 0.153021 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.184940D-01 - MO Center= -2.9D-01, 6.3D-01, -4.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349100 1 C px 7 0.259272 1 C px - 21 0.231329 4 H s 23 -0.229290 5 H s - 5 -0.203900 1 C pz 22 0.164201 4 H s - 24 -0.160482 5 H s 9 -0.151375 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.305768D-01 - MO Center= 2.3D-01, -6.2D-01, 2.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.466342 6 Cl py 36 0.434832 6 Cl py - 28 -0.221874 6 Cl py 8 -0.177420 1 C py - 17 0.160187 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.061205D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.498174 6 Cl pz 37 0.487015 6 Cl pz - 31 0.257565 6 Cl px 35 0.251888 6 Cl px - 29 -0.234569 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.048210D-01 - MO Center= 3.5D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501938 6 Cl px 35 0.490654 6 Cl px - 33 -0.271181 6 Cl pz 37 -0.265046 6 Cl pz - 27 -0.236147 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.752203D-01 - MO Center= 6.3D-02, 2.8D+00, 7.5D-01, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548925 2 F px 12 0.439899 2 F px - 18 -0.318260 2 F pz 14 -0.255049 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.705353D-01 - MO Center= 7.0D-02, 2.7D+00, 7.4D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.496891 2 F pz 14 0.396679 2 F pz - 16 0.316428 2 F px 12 0.254075 2 F px - 20 0.233267 3 H s 17 -0.196314 2 F py - 6 -0.178994 1 C s 13 -0.166779 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.412408D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.534615 2 F py 13 0.429677 2 F py - 36 -0.250913 6 Cl py 6 0.219295 1 C s - 32 -0.214887 6 Cl py 18 0.198588 2 F pz - 9 0.156964 1 C pz 14 0.156671 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.199926D-01 - MO Center= -9.8D-02, 4.2D-01, -1.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.743355 1 C py 36 0.415765 6 Cl py - 4 0.406036 1 C py 32 0.236098 6 Cl py - 6 -0.189844 1 C s 7 -0.180958 1 C px - 34 0.167719 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.030387D-01 - MO Center= -4.1D-01, 5.8D-01, -6.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.099461 1 C s 22 -1.382069 4 H s - 24 -1.330173 5 H s 9 -0.546365 1 C pz - 20 -0.313293 3 H s 7 -0.269385 1 C px - 1 -0.150893 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.494891D-01 - MO Center= -4.8D-01, 5.8D-01, -6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.577488 5 H s 22 1.535072 4 H s - 7 -1.261501 1 C px 9 0.724928 1 C pz - 3 -0.256818 1 C px 8 -0.168353 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.428444D-01 - MO Center= 2.4D-01, 1.2D+00, 6.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.459034 3 H s 9 -1.247103 1 C pz - 6 -1.087257 1 C s 8 -0.680139 1 C py - 7 -0.643987 1 C px 24 -0.471802 5 H s - 22 -0.442364 4 H s 15 -0.304077 2 F s - 17 0.270482 2 F py 5 -0.192980 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.344116D-01 - MO Center= 4.5D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724478 6 Cl s 34 -1.626144 6 Cl s - 26 -0.402873 6 Cl s 32 -0.392655 6 Cl py - 36 0.324374 6 Cl py 6 -0.219285 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.167482D-01 - MO Center= 2.2D-01, -9.4D-01, 1.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.932192 6 Cl pz 37 -0.821027 6 Cl pz - 9 -0.578348 1 C pz 32 0.384448 6 Cl py - 31 0.380729 6 Cl px 36 -0.361201 6 Cl py - 35 -0.332032 6 Cl px 19 0.310107 3 H s - 5 0.279845 1 C pz 8 -0.274380 1 C py - - Vector 25 Occ=0.000000D+00 E= 8.242831D-01 - MO Center= 2.7D-01, -9.7D-01, 2.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.979826 6 Cl px 35 -0.877334 6 Cl px - 7 -0.545194 1 C px 33 -0.465183 6 Cl pz - 37 0.418898 6 Cl pz 27 -0.285510 6 Cl px - 3 0.260312 1 C px 23 -0.258848 5 H s - 9 0.255175 1 C pz 21 0.246629 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.064462D-01 - MO Center= 1.4D-01, -7.1D-01, 6.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.215755 6 Cl py 32 -1.000882 6 Cl py - 34 0.806485 6 Cl s 30 -0.645215 6 Cl s - 8 0.635120 1 C py 35 -0.346575 6 Cl px - 9 -0.295123 1 C pz 31 0.294992 6 Cl px - 21 -0.290275 4 H s 37 -0.291554 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.426241D-01 - MO Center= 1.2D-02, 2.9D-01, 2.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.248366 1 C px 3 -0.635238 1 C px - 35 -0.615291 6 Cl px 9 -0.589909 1 C pz - 31 0.515921 6 Cl px 23 0.450595 5 H s - 21 -0.404712 4 H s 37 0.305282 6 Cl pz - 5 0.301034 1 C pz 33 -0.257737 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.524532D-01 - MO Center= -1.3D-01, 6.7D-02, -1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.274472 1 C pz 37 -0.665102 6 Cl pz - 5 -0.661673 1 C pz 7 0.563998 1 C px - 33 0.562891 6 Cl pz 8 0.433101 1 C py - 19 -0.430937 3 H s 3 -0.314138 1 C px - 35 -0.305745 6 Cl px 20 -0.261629 3 H s - - - center of mass - -------------- - x = 0.29915596 y = 0.38904215 z = 0.59490294 - - moments of inertia (a.u.) - ------------------ - 865.578261318922 68.082553974731 -6.864462213198 - 68.082553974731 52.547927311543 -67.591595680843 - -6.864462213198 -67.591595680843 849.527179195402 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.840403 0.000000 9.270490 - 1 0 1 0 -1.649099 0.000000 14.294081 - 1 0 0 1 -1.868022 0.000000 18.778192 - - 2 2 0 0 -19.593152 0.000000 14.911970 - 2 1 1 0 0.681372 0.000000 -29.643608 - 2 1 0 1 -0.438209 0.000000 9.377584 - 2 0 2 0 -47.955828 0.000000 406.630094 - 2 0 1 1 -5.398566 0.000000 38.365111 - 2 0 0 2 -21.241339 0.000000 31.190082 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.366581 1.350971 -0.403360 -0.007160 0.054558 -0.009773 - 2 F 0.121169 5.373521 1.432251 0.001549 0.003140 0.004419 - 3 H 0.385043 2.285137 1.108048 -0.014833 -0.025479 -0.032808 - 4 H 0.616605 1.299655 -2.154365 -0.001013 -0.007660 0.006180 - 5 H -2.322216 0.903793 -0.462456 0.019231 -0.013446 0.029254 - 6 Cl 0.688237 -2.744824 0.577462 0.002226 -0.011113 0.002728 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63479766822388 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38328712 1.18267741 -0.46729438 2.000 - 2 0.28887415 5.45541593 1.74268876 1.720 - 3 0.27138153 2.38634160 0.94373373 1.300 - 4 0.57616766 1.18726422 -2.24215535 1.300 - 5 -2.36093734 0.80044825 -0.56913240 1.300 - 6 0.73005764 -2.54389599 0.68974059 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 177 ) 177 - 2 ( 28, 464 ) 464 - 3 ( 5, 25 ) 25 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 461 ) 461 - number of -cosmo- surface points = 110 - molecular surface = 90.011 angstrom**2 - molecular volume = 55.532 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 111.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 111.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.881D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6423225676 3.87D-02 1.51D-02 109.2 - 2 -595.6424575088 1.70D-03 1.35D-03 109.2 - 3 -595.6424596180 3.66D-04 3.08D-04 109.3 - 4 -595.6424598840 7.74D-05 6.51D-05 109.4 - 5 -595.6424600448 1.70D-05 1.45D-05 109.5 - 6 -595.6424600114 2.38D-06 1.13D-06 109.6 - 7 -595.6424600139 1.08D-06 7.01D-07 109.6 - 8 -595.6424600635 3.90D-07 2.83D-07 109.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6424600635 - (electrostatic) solvation energy = 595.6424600635 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.642460063488 - One-electron energy = -1003.193169527716 - Two-electron energy = 319.546592239422 - Nuclear repulsion energy = 81.594559195447 - COSMO energy = 6.409558029359 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8213 - 3 -11.2270 - 4 -10.4454 - 5 -7.9089 - 6 -7.9065 - 7 -7.9065 - 8 -1.2489 - 9 -1.0469 - 10 -0.9217 - 11 -0.6179 - 12 -0.6089 - 13 -0.4504 - 14 -0.4217 - 15 -0.4199 - 16 -0.3562 - 17 -0.3543 - 18 -0.3329 - 19 0.1331 - 20 0.3055 - 21 0.3479 - 22 0.4807 - 23 0.7315 - 24 0.8104 - 25 0.8168 - 26 0.8845 - 27 0.9467 - 28 0.9595 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.248932D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.822436 2 F s 10 -0.252342 2 F s - 11 0.229651 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.046868D+00 - MO Center= 2.2D-01, -8.2D-01, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.498833 6 Cl s 34 0.430530 6 Cl s - 26 -0.401408 6 Cl s 6 0.313981 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.216500D-01 - MO Center= -8.0D-02, 1.7D-01, -1.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.570164 1 C s 34 -0.328118 6 Cl s - 30 -0.287471 6 Cl s 26 0.242038 6 Cl s - 2 0.194932 1 C s 1 -0.186636 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.178913D-01 - MO Center= -1.4D-01, 8.2D-01, -4.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.309337 1 C pz 9 0.256652 1 C pz - 19 0.244613 3 H s 4 0.187368 1 C py - 3 0.180940 1 C px 8 0.150809 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.088525D-01 - MO Center= -2.8D-01, 5.3D-01, -4.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.331547 1 C px 7 0.253379 1 C px - 21 0.233243 4 H s 23 -0.217332 5 H s - 5 -0.215267 1 C pz 22 0.170777 4 H s - 9 -0.166432 1 C pz 24 -0.160499 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.504359D-01 - MO Center= 2.5D-01, -7.9D-01, 2.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.473863 6 Cl py 36 0.418314 6 Cl py - 28 -0.224772 6 Cl py 8 -0.184262 1 C py - 4 -0.155930 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.216695D-01 - MO Center= 3.7D-01, -1.2D+00, 3.7D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.487566 6 Cl pz 37 0.460848 6 Cl pz - 31 0.267965 6 Cl px 35 0.253472 6 Cl px - 29 -0.227896 6 Cl pz 32 0.156612 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.198542D-01 - MO Center= 3.6D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.499246 6 Cl px 35 0.472335 6 Cl px - 33 -0.292342 6 Cl pz 37 -0.276397 6 Cl pz - 27 -0.233123 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.561565D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.563905 2 F px 12 0.448438 2 F px - 18 -0.300678 2 F pz 14 -0.239285 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.543202D-01 - MO Center= 1.5D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.530080 2 F pz 14 0.419036 2 F pz - 16 0.305828 2 F px 12 0.242769 2 F px - 17 -0.180399 2 F py 13 -0.150929 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.328799D-01 - MO Center= 1.5D-01, 2.5D+00, 8.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.552852 2 F py 13 0.449874 2 F py - 6 0.296047 1 C s 20 -0.264452 3 H s - 9 0.194418 1 C pz 18 0.189121 2 F pz - 14 0.152935 2 F pz 36 -0.150201 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.330765D-01 - MO Center= -5.0D-02, 1.3D-01, -8.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.780253 1 C py 36 0.536446 6 Cl py - 6 -0.402743 1 C s 4 0.364765 1 C py - 34 0.275745 6 Cl s 32 0.265472 6 Cl py - 7 -0.215491 1 C px 9 -0.202344 1 C pz - 37 -0.162523 6 Cl pz 35 -0.156939 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.054546D-01 - MO Center= -4.8D-01, 5.1D-01, -7.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.043802 1 C s 24 -1.384555 5 H s - 22 -1.357281 4 H s 9 -0.619772 1 C pz - 7 -0.357729 1 C px 20 -0.218971 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.479372D-01 - MO Center= -4.5D-01, 5.2D-01, -7.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.551279 4 H s 24 -1.525010 5 H s - 7 -1.255623 1 C px 9 0.728727 1 C pz - 3 -0.251320 1 C px 8 -0.162816 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.807474D-01 - MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.420985 3 H s 6 -1.140733 1 C s - 9 -1.140183 1 C pz 8 -0.846499 1 C py - 7 -0.550764 1 C px 24 -0.385164 5 H s - 22 -0.364337 4 H s 15 -0.348249 2 F s - 17 0.327024 2 F py 5 -0.187416 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.315375D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705619 6 Cl s 34 -1.647784 6 Cl s - 32 -0.434830 6 Cl py 26 -0.391673 6 Cl s - 36 0.325666 6 Cl py 6 -0.198932 1 C s - 8 -0.158697 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.104472D-01 - MO Center= 2.8D-01, -9.7D-01, 2.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.918837 6 Cl pz 37 -0.810944 6 Cl pz - 32 0.490873 6 Cl py 36 -0.481072 6 Cl py - 31 0.400366 6 Cl px 9 -0.395719 1 C pz - 35 -0.346888 6 Cl px 8 -0.287153 1 C py - 19 0.284344 3 H s 29 -0.267432 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.168326D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.997281 6 Cl px 35 -0.902326 6 Cl px - 33 -0.512958 6 Cl pz 37 0.466669 6 Cl pz - 7 -0.405854 1 C px 27 -0.289306 6 Cl px - 23 -0.228791 5 H s 21 0.223273 4 H s - 3 0.216395 1 C px 9 0.209628 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.845461D-01 - MO Center= 1.4D-01, -6.3D-01, 9.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.239987 6 Cl py 34 1.051689 6 Cl s - 32 -0.896562 6 Cl py 8 0.846904 1 C py - 30 -0.761005 6 Cl s 37 -0.486395 6 Cl pz - 35 -0.440590 6 Cl px 33 0.379348 6 Cl pz - 4 -0.338197 1 C py 31 0.337150 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.467120D-01 - MO Center= -2.9D-02, 3.3D-01, -5.7D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.249513 1 C px 9 -0.673020 1 C pz - 3 -0.639568 1 C px 35 -0.582322 6 Cl px - 23 0.458138 5 H s 21 -0.441880 4 H s - 31 0.437569 6 Cl px 5 0.346220 1 C pz - 37 0.321953 6 Cl pz 33 -0.244396 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.594977D-01 - MO Center= -1.5D-01, 1.3D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268811 1 C pz 5 -0.666964 1 C pz - 7 0.626847 1 C px 37 -0.586160 6 Cl pz - 8 0.545542 1 C py 33 0.441125 6 Cl pz - 19 -0.431237 3 H s 3 -0.342682 1 C px - 35 -0.281660 6 Cl px 21 0.275651 4 H s - - - center of mass - -------------- - x = 0.36081295 y = 0.48249191 z = 0.72093797 - - moments of inertia (a.u.) - ------------------ - 847.635644561253 53.016412992682 -11.686228218418 - 53.016412992682 66.417534718763 -87.759808038052 - -11.686228218418 -87.759808038052 819.279994936824 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.48 1.21 1.48 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.891365 0.000000 11.197736 - 1 0 1 0 -2.572805 0.000000 17.322630 - 1 0 0 1 -2.169742 0.000000 22.738469 - - 2 2 0 0 -19.614993 0.000000 16.672862 - 2 1 1 0 -0.402423 0.000000 -20.666850 - 2 1 0 1 -0.750160 0.000000 14.473704 - 2 0 2 0 -48.195250 0.000000 394.005277 - 2 0 1 1 -7.353840 0.000000 51.553675 - 2 0 0 2 -22.185503 0.000000 42.972282 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.383287 1.182677 -0.467294 0.001742 0.050261 0.014210 - 2 F 0.288874 5.455416 1.742689 -0.001327 0.004605 -0.000577 - 3 H 0.271382 2.386342 0.943734 -0.008143 -0.031854 -0.023331 - 4 H 0.576168 1.187264 -2.242155 0.000147 -0.003886 0.004196 - 5 H -2.360937 0.800448 -0.569132 0.004512 -0.004304 0.002301 - 6 Cl 0.730058 -2.543896 0.689741 0.003070 -0.014821 0.003201 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64246006348753 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41607922 1.07684768 -0.55205319 2.000 - 2 0.45735740 5.53452114 2.05632862 1.720 - 3 0.16022578 2.45228677 0.77774836 1.300 - 4 0.53423380 1.07200201 -2.33360988 1.300 - 5 -2.39336185 0.68517158 -0.67206812 1.300 - 6 0.77988062 -2.35257775 0.82123517 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 183 ) 183 - 2 ( 28, 481 ) 481 - 3 ( 3, 5 ) 5 - 4 ( 14, 161 ) 161 - 5 ( 14, 153 ) 153 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 106 - molecular surface = 90.113 angstrom**2 - molecular volume = 55.618 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 112.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 112.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.846D+04 #integrals = 1.755D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6491010747 2.93D-02 1.20D-02 110.3 - 2 -595.6491758790 1.16D-03 9.62D-04 110.4 - 3 -595.6491773054 2.43D-04 2.11D-04 110.5 - 4 -595.6491775401 5.27D-05 4.61D-05 110.6 - 5 -595.6491775924 6.41D-06 4.97D-06 110.6 - 6 -595.6491777136 1.29D-06 8.47D-07 110.7 - 7 -595.6491777264 1.71D-07 1.07D-07 110.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6491777264 - (electrostatic) solvation energy = 595.6491777264 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649177726407 - One-electron energy = -1003.793451920768 - Two-electron energy = 319.775785258878 - Nuclear repulsion energy = 81.934644269846 - COSMO energy = 6.433844665637 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0671 - 2 -25.8148 - 3 -11.2223 - 4 -10.4585 - 5 -7.9221 - 6 -7.9193 - 7 -7.9193 - 8 -1.2412 - 9 -1.0658 - 10 -0.9175 - 11 -0.6109 - 12 -0.6064 - 13 -0.4668 - 14 -0.4294 - 15 -0.4275 - 16 -0.3505 - 17 -0.3499 - 18 -0.3316 - 19 0.1463 - 20 0.3074 - 21 0.3467 - 22 0.4820 - 23 0.7304 - 24 0.8091 - 25 0.8133 - 26 0.8725 - 27 0.9469 - 28 0.9622 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.241239D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824776 2 F s 10 -0.252799 2 F s - 11 0.229838 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.065818D+00 - MO Center= 2.4D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.502634 6 Cl s 34 0.419853 6 Cl s - 26 -0.402191 6 Cl s 6 0.317837 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.174725D-01 - MO Center= -9.3D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.580477 1 C s 34 -0.331478 6 Cl s - 30 -0.289153 6 Cl s 26 0.241303 6 Cl s - 2 0.188880 1 C s 1 -0.186099 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.108803D-01 - MO Center= -1.5D-01, 7.4D-01, -9.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.293751 1 C pz 9 0.250246 1 C pz - 19 0.241715 3 H s 4 0.211331 1 C py - 8 0.179922 1 C py 3 0.165174 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.064321D-01 - MO Center= -2.8D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.328191 1 C px 7 0.257669 1 C px - 21 0.228341 4 H s 23 -0.213648 5 H s - 5 -0.209225 1 C pz 22 0.167039 4 H s - 9 -0.166085 1 C pz 24 -0.157984 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.667705D-01 - MO Center= 2.5D-01, -7.5D-01, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.455201 6 Cl py 36 0.379103 6 Cl py - 28 -0.215241 6 Cl py 8 -0.193417 1 C py - 4 -0.174360 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.293705D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.472046 6 Cl pz 37 0.438044 6 Cl pz - 31 0.252163 6 Cl px 35 0.234277 6 Cl px - 32 0.225277 6 Cl py 29 -0.219639 6 Cl pz - 36 0.209438 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.275080D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501159 6 Cl px 35 0.466107 6 Cl px - 33 -0.293937 6 Cl pz 37 -0.273015 6 Cl pz - 27 -0.233004 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.505244D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.636213 2 F px 12 0.504939 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.499469D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.586510 2 F pz 14 0.464483 2 F pz - 17 -0.251135 2 F py 13 -0.202309 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.315815D-01 - MO Center= 2.2D-01, 2.6D+00, 9.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.537921 2 F py 13 0.439367 2 F py - 20 -0.318072 3 H s 6 0.312908 1 C s - 18 0.228889 2 F pz 9 0.187656 1 C pz - 14 0.187432 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.462628D-01 - MO Center= -2.1D-02, -3.8D-03, -6.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.782418 1 C py 36 0.605014 6 Cl py - 6 -0.571007 1 C s 34 0.365599 6 Cl s - 4 0.329812 1 C py 9 -0.279564 1 C pz - 32 0.270665 6 Cl py 7 -0.259979 1 C px - 37 -0.238074 6 Cl pz 35 -0.207242 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.074128D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.020242 1 C s 24 -1.396352 5 H s - 22 -1.354011 4 H s 9 -0.653605 1 C pz - 7 -0.385156 1 C px 20 -0.191301 3 H s - 30 0.164216 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.467031D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553217 4 H s 24 -1.512373 5 H s - 7 -1.257678 1 C px 9 0.730224 1 C pz - 3 -0.247404 1 C px 8 -0.165587 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.819914D-01 - MO Center= 9.6D-02, 1.2D+00, 4.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.280224 3 H s 6 -1.065280 1 C s - 9 -1.033689 1 C pz 8 -0.905533 1 C py - 7 -0.471555 1 C px 24 -0.351298 5 H s - 22 -0.342688 4 H s 15 -0.308055 2 F s - 17 0.304471 2 F py 5 -0.183583 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.303624D-01 - MO Center= 5.2D-01, -1.5D+00, 5.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.694899 6 Cl s 34 -1.669980 6 Cl s - 32 -0.443697 6 Cl py 26 -0.384599 6 Cl s - 36 0.307386 6 Cl py 8 -0.196056 1 C py - 33 0.184914 6 Cl pz 6 -0.179710 1 C s - 31 0.160242 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.090629D-01 - MO Center= 3.3D-01, -9.6D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.902680 6 Cl pz 37 -0.801715 6 Cl pz - 32 0.584295 6 Cl py 36 -0.574718 6 Cl py - 31 0.383112 6 Cl px 35 -0.332718 6 Cl px - 9 -0.291595 1 C pz 8 -0.273793 1 C py - 19 0.261646 3 H s 29 -0.261725 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.132759D-01 - MO Center= 3.4D-01, -9.9D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.010715 6 Cl px 35 -0.922225 6 Cl px - 33 -0.526123 6 Cl pz 37 0.483107 6 Cl pz - 7 -0.331969 1 C px 27 -0.292289 6 Cl px - 23 -0.212128 5 H s 21 0.208671 4 H s - 3 0.191220 1 C px 9 0.177729 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.725308D-01 - MO Center= 1.7D-01, -6.3D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.241867 6 Cl py 34 1.200130 6 Cl s - 8 0.916815 1 C py 32 -0.837114 6 Cl py - 30 -0.819647 6 Cl s 37 -0.624480 6 Cl pz - 35 -0.518390 6 Cl px 33 0.453951 6 Cl pz - 31 0.371375 6 Cl px 4 -0.340421 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.469246D-01 - MO Center= -5.4D-02, 3.5D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272535 1 C px 9 -0.677355 1 C pz - 3 -0.654769 1 C px 35 -0.572743 6 Cl px - 23 0.470271 5 H s 21 -0.450447 4 H s - 31 0.396050 6 Cl px 5 0.345704 1 C pz - 37 0.313193 6 Cl pz 33 -0.218855 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.621661D-01 - MO Center= -1.8D-01, 1.5D-01, -2.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.269157 1 C pz 5 -0.666055 1 C pz - 8 0.657109 1 C py 7 0.594321 1 C px - 37 -0.532830 6 Cl pz 19 -0.444221 3 H s - 33 0.363512 6 Cl pz 36 -0.339623 6 Cl py - 3 -0.322817 1 C px 21 0.293713 4 H s - - - center of mass - -------------- - x = 0.42404889 y = 0.58043570 z = 0.85394960 - - moments of inertia (a.u.) - ------------------ - 837.660527488958 39.105681017745 -18.527832058328 - 39.105681017745 84.819459254808 -106.263405132315 - -18.527832058328 -106.263405132315 794.842636380882 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.002532 0.000000 13.178809 - 1 0 1 0 -3.152752 0.000000 20.487415 - 1 0 0 1 -2.496105 0.000000 26.927707 - - 2 2 0 0 -19.686696 0.000000 19.300207 - 2 1 1 0 -1.392951 0.000000 -11.771687 - 2 1 0 1 -1.155903 0.000000 21.216817 - 2 0 2 0 -48.504379 0.000000 384.356858 - 2 0 1 1 -9.154596 0.000000 64.961098 - 2 0 0 2 -23.259151 0.000000 57.852529 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.416079 1.076848 -0.552053 -0.001101 0.035597 0.004117 - 2 F 0.457357 5.534521 2.056329 -0.000574 0.008681 0.000890 - 3 H 0.160226 2.452287 0.777748 -0.003678 -0.025947 -0.013750 - 4 H 0.534234 1.072002 -2.333610 -0.000103 -0.002766 0.004007 - 5 H -2.393362 0.685172 -0.672068 0.003984 -0.003393 0.001989 - 6 Cl 0.779881 -2.352578 0.821235 0.001472 -0.012172 0.002747 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64917772640672 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45165118 0.98016488 -0.63110909 2.000 - 2 0.62102867 5.62006293 2.36259595 1.720 - 3 0.05896174 2.49754855 0.61529740 1.300 - 4 0.49065292 0.95852942 -2.42691489 1.300 - 5 -2.43423096 0.57804058 -0.77284627 1.300 - 6 0.83749533 -2.16609492 0.95055786 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 194 ) 194 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 445 ) 445 - number of -cosmo- surface points = 106 - molecular surface = 91.619 angstrom**2 - molecular volume = 56.503 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 113.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 113.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.806D+04 #integrals = 1.727D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6507109810 1.39D-02 5.66D-03 111.4 - 2 -595.6507287434 5.37D-04 4.40D-04 111.5 - 3 -595.6507295869 1.07D-04 9.23D-05 111.5 - 4 -595.6507297037 2.24D-05 1.95D-05 111.6 - 5 -595.6507296789 1.52D-06 1.09D-06 111.7 - 6 -595.6507297726 6.56D-07 2.83D-07 111.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6507297726 - (electrostatic) solvation energy = 595.6507297726 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650729772605 - One-electron energy = -1003.851748520768 - Two-electron energy = 319.765841024502 - Nuclear repulsion energy = 82.020696068503 - COSMO energy = 6.414481655158 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0751 - 2 -25.8068 - 3 -11.2225 - 4 -10.4676 - 5 -7.9314 - 6 -7.9282 - 7 -7.9281 - 8 -1.2324 - 9 -1.0816 - 10 -0.9139 - 11 -0.6061 - 12 -0.6048 - 13 -0.4820 - 14 -0.4336 - 15 -0.4324 - 16 -0.3432 - 17 -0.3430 - 18 -0.3272 - 19 0.1594 - 20 0.3077 - 21 0.3435 - 22 0.4575 - 23 0.7297 - 24 0.8088 - 25 0.8102 - 26 0.8653 - 27 0.9496 - 28 0.9656 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.232386D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.828530 2 F s 10 -0.253288 2 F s - 11 0.229665 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081593D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.504479 6 Cl s 34 0.408559 6 Cl s - 26 -0.401725 6 Cl s 6 0.321220 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.139447D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.584952 1 C s 34 -0.337020 6 Cl s - 30 -0.291881 6 Cl s 26 0.242028 6 Cl s - 1 -0.184908 1 C s 2 0.184156 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.061209D-01 - MO Center= -2.1D-01, 6.4D-01, -1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.250600 1 C pz 19 0.234310 3 H s - 4 0.230171 1 C py 9 0.218916 1 C pz - 8 0.202155 1 C py 3 0.193711 1 C px - 7 0.163095 1 C px 23 -0.158348 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.048356D-01 - MO Center= -2.4D-01, 3.9D-01, -5.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.302314 1 C px 7 0.243014 1 C px - 5 -0.238677 1 C pz 21 0.235181 4 H s - 9 -0.196366 1 C pz 23 -0.190565 5 H s - 22 0.171094 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.820272D-01 - MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.423573 6 Cl py 36 0.331862 6 Cl py - 8 -0.200932 1 C py 28 -0.199694 6 Cl py - 33 -0.192543 6 Cl pz 4 -0.187499 1 C py - 31 -0.160941 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.336263D-01 - MO Center= 4.0D-01, -9.8D-01, 4.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.424961 6 Cl pz 37 0.389986 6 Cl pz - 32 0.296582 6 Cl py 36 0.271866 6 Cl py - 31 0.263935 6 Cl px 35 0.242732 6 Cl px - 29 -0.197023 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.324101D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.483201 6 Cl px 35 0.444308 6 Cl px - 33 -0.325186 6 Cl pz 37 -0.298600 6 Cl pz - 27 -0.223936 6 Cl px 29 0.150686 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.432166D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634332 2 F px 12 0.502924 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.430206D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.555433 2 F pz 14 0.440131 2 F pz - 17 -0.320298 2 F py 13 -0.254709 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.271934D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.514764 2 F py 13 0.417559 2 F py - 20 -0.332666 3 H s 6 0.300423 1 C s - 18 0.287598 2 F pz 14 0.233741 2 F pz - 8 0.168850 1 C py 9 0.163457 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.594338D-01 - MO Center= 5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.767868 1 C py 6 0.738122 1 C s - 36 -0.644310 6 Cl py 34 -0.447898 6 Cl s - 9 0.350390 1 C pz 37 0.321649 6 Cl pz - 4 -0.300393 1 C py 7 0.296540 1 C px - 32 -0.264040 6 Cl py 35 0.262085 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.076826D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.988269 1 C s 24 -1.385722 5 H s - 22 -1.347502 4 H s 9 -0.677741 1 C pz - 7 -0.397912 1 C px 20 -0.200913 3 H s - 30 0.174698 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.435045D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.534519 4 H s 24 -1.498973 5 H s - 7 -1.253218 1 C px 9 0.722241 1 C pz - 3 -0.246646 1 C px 8 -0.162299 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.575258D-01 - MO Center= 3.2D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.118698 3 H s 6 -0.956750 1 C s - 8 -0.928231 1 C py 9 -0.932853 1 C pz - 7 -0.410808 1 C px 24 -0.346239 5 H s - 22 -0.340104 4 H s 17 0.247486 2 F py - 15 -0.234844 2 F s 4 -0.179423 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.296596D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.692835 6 Cl s 34 -1.700693 6 Cl s - 32 -0.434633 6 Cl py 26 -0.380100 6 Cl s - 36 0.275403 6 Cl py 33 0.221880 6 Cl pz - 8 -0.217826 1 C py 31 0.182559 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.087846D-01 - MO Center= 3.8D-01, -9.5D-01, 4.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.819539 6 Cl pz 37 -0.738343 6 Cl pz - 32 0.673725 6 Cl py 36 -0.651718 6 Cl py - 31 0.476759 6 Cl px 35 -0.426242 6 Cl px - 29 -0.236718 6 Cl pz 19 0.232968 3 H s - 8 -0.227923 1 C py 9 -0.198320 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.101844D-01 - MO Center= 3.6D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972242 6 Cl px 35 -0.896094 6 Cl px - 33 -0.630238 6 Cl pz 37 0.580123 6 Cl pz - 27 -0.280465 6 Cl px 7 -0.263055 1 C px - 21 0.207219 4 H s 23 -0.190947 5 H s - 29 0.181828 6 Cl pz 9 0.170483 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.652999D-01 - MO Center= 2.3D-01, -6.6D-01, 2.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.314968 6 Cl s 36 1.253025 6 Cl py - 8 0.900026 1 C py 30 -0.864710 6 Cl s - 32 -0.816278 6 Cl py 37 -0.734169 6 Cl pz - 35 -0.576289 6 Cl px 33 0.503123 6 Cl pz - 31 0.390820 6 Cl px 9 -0.385700 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.496474D-01 - MO Center= -8.3D-02, 3.5D-01, -8.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270029 1 C px 9 -0.716177 1 C pz - 3 -0.656709 1 C px 35 -0.564759 6 Cl px - 23 0.468568 5 H s 21 -0.465526 4 H s - 5 0.368751 1 C pz 31 0.362991 6 Cl px - 37 0.319140 6 Cl pz 33 -0.206445 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.655680D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.222621 1 C pz 8 0.785084 1 C py - 5 -0.638655 1 C pz 7 0.592544 1 C px - 37 -0.477959 6 Cl pz 19 -0.469492 3 H s - 36 -0.383284 6 Cl py 4 -0.363552 1 C py - 3 -0.314958 1 C px 33 0.297124 6 Cl pz - - - center of mass - -------------- - x = 0.48942263 y = 0.67913504 z = 0.98487821 - - moments of inertia (a.u.) - ------------------ - 833.818942155526 26.167620266242 -26.611430975318 - 26.167620266242 106.416512899841 -125.444225574922 - -26.611430975318 -125.444225574922 775.391460911728 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.49 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.134234 0.000000 15.232155 - 1 0 1 0 -3.616637 0.000000 23.672060 - 1 0 0 1 -2.824545 0.000000 31.051729 - - 2 2 0 0 -19.803681 0.000000 22.788493 - 2 1 1 0 -2.358026 0.000000 -2.873297 - 2 1 0 1 -1.628724 0.000000 29.175690 - 2 0 2 0 -49.205792 0.000000 377.284406 - 2 0 1 1 -11.008869 0.000000 79.550649 - 2 0 0 2 -24.471705 0.000000 74.852851 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.451651 0.980165 -0.631109 -0.003996 0.010684 -0.009567 - 2 F 0.621029 5.620063 2.362596 0.001626 0.010904 0.004744 - 3 H 0.058962 2.497549 0.615297 -0.001959 -0.015100 -0.007351 - 4 H 0.490653 0.958529 -2.426915 0.000459 -0.001805 0.000696 - 5 H -2.434231 0.578041 -0.772846 0.000755 -0.002383 0.000552 - 6 Cl 0.837495 -2.166095 0.950558 0.003115 -0.002300 0.010926 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.37 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65072977260490 - neb: sum0a,sum0b,sum0,sum0_old= 3.7664117192074173E-002 2.4984858511895667E-002 2.4984858511895667E-002 3.7664117192074173E-002 1 T 0.10000000000000002 - neb: imax,Gmax= 92 4.7996904573412227E-002 - - neb: Path Energy # 9 - neb: ---------------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.75429340074936 - neb: 3 -595.71911330705234 - neb: 4 -595.66851689498833 - neb: 5 -595.63695866458909 - neb: 6 -595.63479766822388 - neb: 7 -595.64246006348753 - neb: 8 -595.64917772640672 - neb: 9 -595.65072977260490 - neb: 10 -595.64682363509269 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264714259776 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.75429340074936 -C -0.153324 1.172284 -0.037708 -F -0.258627 2.628570 0.149027 -H 0.390590 0.965215 0.832233 -H 0.391982 0.889061 -0.930699 -H -1.114720 0.672965 -0.044544 -Cl 0.279618 -1.846891 0.083328 - 6 - energy= -595.71911330705234 -C -0.171347 1.096183 -0.093032 -F -0.168001 2.663273 0.313899 -H 0.348572 0.996861 0.773450 -H 0.366782 0.833187 -0.995632 -H -1.151347 0.620788 -0.106986 -Cl 0.310859 -1.729088 0.159938 - 6 - energy= -595.66851689498833 -C -0.188114 0.974614 -0.144398 -F -0.088825 2.726865 0.466326 -H 0.306954 1.059675 0.721110 -H 0.355762 0.784664 -1.050650 -H -1.182989 0.571245 -0.156365 -Cl 0.332731 -1.635859 0.215614 - 6 - energy= -595.63695866458909 -C -0.192371 0.837527 -0.182917 -F -0.014592 2.792655 0.609879 -H 0.259610 1.136577 0.661414 -H 0.342831 0.738278 -1.097066 -H -1.208477 0.526038 -0.199125 -Cl 0.348518 -1.549871 0.259452 - 6 - energy= -595.63479766822388 -C -0.193986 0.714903 -0.213449 -F 0.064120 2.843544 0.757914 -H 0.203756 1.209242 0.586353 -H 0.326293 0.687748 -1.140040 -H -1.228863 0.478266 -0.244721 -Cl 0.364199 -1.452498 0.305580 - 6 - energy= -595.64246006348753 -C -0.202827 0.625846 -0.247281 -F 0.152866 2.886881 0.922191 -H 0.143609 1.262797 0.499402 -H 0.304895 0.628273 -1.186497 -H -1.249354 0.423579 -0.301172 -Cl 0.386330 -1.346171 0.364995 - 6 - energy= -595.64917772640672 -C -0.220180 0.569843 -0.292134 -F 0.242023 2.928741 1.088162 -H 0.084788 1.297694 0.411567 -H 0.282704 0.567279 -1.234893 -H -1.266512 0.362577 -0.355643 -Cl 0.412695 -1.244930 0.434579 - 6 - energy= -595.65072977260490 -C -0.239003 0.518681 -0.333968 -F 0.328634 2.974008 1.250231 -H 0.031201 1.321645 0.325601 -H 0.259642 0.507232 -1.284268 -H -1.288139 0.305886 -0.408972 -Cl 0.443183 -1.146248 0.503013 - 6 - energy= -595.64682363509269 -C -0.260082 0.465317 -0.381633 -F 0.414123 3.040166 1.412717 -H -0.019845 1.332382 0.243257 -H 0.240698 0.451436 -1.331036 -H -1.309431 0.250979 -0.459095 -Cl 0.470054 -1.059075 0.567428 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+00 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 9 -595.673691 -595.636959 -595.762647 -595.634798 0.04800 0.01178 0.00516 0.00004 114.5 - ok - - it,converged= 9 F - neb: iteration # 10 - neb: using fixed point - neb: ||,= 0.15774556711251111 0.22270503022088445 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.29144402 2.23177583 -0.07032436 2.000 - 2 -0.48825917 4.94715122 0.27799349 1.720 - 3 0.74324785 1.79266575 1.57443210 1.300 - 4 0.73254753 1.69051920 -1.76384873 1.300 - 5 -2.10961547 1.28271163 -0.09314738 1.300 - 6 0.53577981 -3.47657219 0.17247582 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 172 ) 172 - 2 ( 23, 359 ) 359 - 3 ( 10, 133 ) 133 - 4 ( 10, 141 ) 141 - 5 ( 14, 137 ) 137 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 89.919 angstrom**2 - molecular volume = 55.516 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 114.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 114.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.811D+04 #integrals = 1.679D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7558224765 5.59D-02 1.58D-02 112.4 - 2 -595.7560290825 9.07D-04 4.76D-04 112.5 - 3 -595.7560302900 6.26D-05 3.17D-05 112.6 - 4 -595.7560301757 8.59D-06 3.61D-06 112.6 - 5 -595.7560300889 1.82D-06 5.05D-07 112.7 - 6 -595.7560300498 1.15D-06 5.82D-07 112.8 - 7 -595.7560301328 3.98D-07 1.06D-07 112.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7560301328 - (electrostatic) solvation energy = 595.7560301328 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.756030132773 - One-electron energy = -1002.282353283797 - Two-electron energy = 318.601055525086 - Nuclear repulsion energy = 81.395282468188 - COSMO energy = 6.529985157749 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9725 - 2 -26.1028 - 3 -11.2217 - 4 -10.3615 - 5 -7.8243 - 6 -7.8243 - 7 -7.8243 - 8 -1.5240 - 9 -0.9479 - 10 -0.9256 - 11 -0.6581 - 12 -0.6460 - 13 -0.6099 - 14 -0.5064 - 15 -0.5058 - 16 -0.3628 - 17 -0.3626 - 18 -0.3593 - 19 0.3024 - 20 0.3342 - 21 0.3642 - 22 0.3835 - 23 0.7417 - 24 0.8686 - 25 0.8711 - 26 0.8786 - 27 0.9522 - 28 0.9603 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.479455D-01 - MO Center= 1.6D-01, -9.2D-01, 6.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.465795 6 Cl s 30 0.462387 6 Cl s - 26 -0.386738 6 Cl s 6 0.305470 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.256170D-01 - MO Center= -1.4D-02, 3.1D-01, 2.5D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.488389 1 C s 34 -0.320739 6 Cl s - 30 -0.305310 6 Cl s 26 0.258433 6 Cl s - 15 -0.230533 2 F s 2 0.178643 1 C s - 1 -0.168746 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.580515D-01 - MO Center= -1.9D-01, 1.9D+00, 7.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.321526 2 F pz 14 0.298425 2 F pz - 5 0.236565 1 C pz 9 0.213827 1 C pz - 16 0.209490 2 F px 12 0.193674 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.460496D-01 - MO Center= -2.4D-01, 1.9D+00, 2.0D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.360797 2 F px 12 0.333969 2 F px - 7 0.227347 1 C px 3 0.220819 1 C px - 18 -0.213461 2 F pz 14 -0.197577 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.098995D-01 - MO Center= -2.1D-01, 2.1D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.464129 2 F py 13 0.390673 2 F py - 4 -0.260534 1 C py 18 0.179137 2 F pz - 14 0.156323 2 F pz 8 -0.150683 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.064141D-01 - MO Center= -1.5D-01, 1.7D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.334355 2 F pz 16 0.296700 2 F px - 14 0.282439 2 F pz 12 0.249981 2 F px - 5 -0.228652 1 C pz 19 -0.227071 3 H s - 20 -0.207867 3 H s 3 -0.196236 1 C px - - Vector 15 Occ=2.000000D+00 E=-5.058485D-01 - MO Center= -2.2D-01, 1.6D+00, -1.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.327898 2 F px 18 -0.278473 2 F pz - 12 0.275654 2 F px 14 -0.234344 2 F pz - 22 -0.231582 4 H s 3 -0.229544 1 C px - 21 -0.211258 4 H s 5 0.193491 1 C pz - 24 0.194292 5 H s 23 0.178408 5 H s - - Vector 16 Occ=2.000000D+00 E=-3.628093D-01 - MO Center= 2.8D-01, -1.8D+00, 9.1D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580905 6 Cl pz 33 0.549897 6 Cl pz - 29 -0.263214 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.626226D-01 - MO Center= 2.8D-01, -1.8D+00, 9.1D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.580408 6 Cl px 31 0.549798 6 Cl px - 27 -0.263127 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.593488D-01 - MO Center= 2.8D-01, -1.8D+00, 9.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575319 6 Cl py 32 0.552225 6 Cl py - 28 -0.263497 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.023841D-01 - MO Center= -6.7D-02, 1.0D+00, 7.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.730140 1 C s 20 -1.174693 3 H s - 8 -0.923756 1 C py 22 -0.871336 4 H s - 24 -0.873702 5 H s 15 0.315538 2 F s - 4 -0.237472 1 C py 7 0.205752 1 C px - 17 -0.199867 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.341929D-01 - MO Center= -2.8D-01, 1.0D+00, -3.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.328158 1 C s 22 -1.025086 4 H s - 24 -0.943329 5 H s 9 -0.677226 1 C pz - 20 0.439725 3 H s 15 -0.412470 2 F s - 7 -0.398946 1 C px 17 0.373010 2 F py - 8 0.306682 1 C py 13 0.198934 2 F py - - Vector 21 Occ=0.000000D+00 E= 3.642087D-01 - MO Center= -3.8D-01, 8.0D-01, -4.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.505242 5 H s 22 1.430271 4 H s - 7 -1.194058 1 C px 9 0.648096 1 C pz - 3 -0.282634 1 C px 8 -0.168022 1 C py - 5 0.154651 1 C pz 16 0.150753 2 F px - - Vector 22 Occ=0.000000D+00 E= 3.835257D-01 - MO Center= 2.4D-01, 1.0D+00, 5.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.743432 3 H s 9 -1.080346 1 C pz - 6 -0.788064 1 C s 8 -0.539854 1 C py - 22 -0.538044 4 H s 7 -0.526750 1 C px - 24 -0.480296 5 H s 15 0.430114 2 F s - 17 -0.347032 2 F py 5 -0.227051 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.417469D-01 - MO Center= 2.6D-01, -1.7D+00, 7.8D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743824 6 Cl s 34 -1.605808 6 Cl s - 26 -0.416902 6 Cl s 6 -0.392145 1 C s - 4 -0.267700 1 C py 20 0.182685 3 H s - 32 -0.175493 6 Cl py 8 0.172746 1 C py - 36 0.162240 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.685937D-01 - MO Center= 2.1D-01, -1.5D+00, 1.0D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.981130 6 Cl pz 37 -0.906912 6 Cl pz - 31 -0.613944 6 Cl px 35 0.568106 6 Cl px - 9 -0.455383 1 C pz 29 -0.285148 6 Cl pz - 21 -0.265886 4 H s 7 0.260982 1 C px - 27 0.178387 6 Cl px 32 -0.172589 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.710554D-01 - MO Center= 2.5D-01, -1.5D+00, 5.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.996329 6 Cl px 35 -0.922452 6 Cl px - 33 0.618697 6 Cl pz 37 -0.573251 6 Cl pz - 7 -0.440378 1 C px 9 -0.318334 1 C pz - 27 -0.289429 6 Cl px 23 -0.227130 5 H s - 19 0.195758 3 H s 29 -0.179703 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 8.785643D-01 - MO Center= 1.6D-01, -1.0D+00, 5.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.032982 6 Cl py 36 -0.924173 6 Cl py - 4 -0.504737 1 C py 8 0.399408 1 C py - 6 -0.335883 1 C s 28 -0.302169 6 Cl py - 20 0.189635 3 H s 19 0.158136 3 H s - 33 0.155443 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.521622D-01 - MO Center= -1.8D-01, 8.9D-01, -1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.200124 1 C pz 7 0.758267 1 C px - 5 -0.628747 1 C pz 19 -0.509957 3 H s - 3 -0.409757 1 C px 33 0.354759 6 Cl pz - 37 -0.354463 6 Cl pz 23 0.288781 5 H s - 21 0.246057 4 H s 31 0.210210 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.602891D-01 - MO Center= -7.3D-02, 9.2D-01, 7.8D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.116443 1 C px 9 -0.725200 1 C pz - 3 -0.620074 1 C px 21 -0.477356 4 H s - 23 0.451190 5 H s 5 0.400702 1 C pz - 35 -0.344896 6 Cl px 31 0.342059 6 Cl px - 37 0.230589 6 Cl pz 33 -0.229222 6 Cl pz - - - center of mass - -------------- - x = 0.07716041 y = 0.05798933 z = 0.14761470 - - moments of inertia (a.u.) - ------------------ - 961.647631373432 119.276417785998 -0.188052670567 - 119.276417785998 27.465680859737 -2.404858271265 - -0.188052670567 -2.404858271265 975.699372283397 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.21 1.99 0.38 1.54 1.03 1.27 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.50 0.27 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.435044 0.000000 2.331440 - 1 0 1 0 2.254638 0.000000 3.579185 - 1 0 0 1 -0.305183 0.000000 4.729520 - - 2 2 0 0 -20.495386 0.000000 13.074752 - 2 1 1 0 2.727261 0.000000 -57.442814 - 2 1 0 1 0.003472 0.000000 0.546927 - 2 0 2 0 -40.822187 0.000000 463.341963 - 2 0 1 1 0.076019 0.000000 0.963303 - 2 0 0 2 -20.137288 0.000000 6.829586 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.291444 2.231776 -0.070324 -0.001035 -0.015515 -0.005763 - 2 F -0.488259 4.947151 0.277993 0.010649 0.012477 0.021242 - 3 H 0.743248 1.792666 1.574432 -0.008445 0.021624 -0.008574 - 4 H 0.732548 1.690519 -1.763849 0.001653 -0.012593 -0.004617 - 5 H -2.109615 1.282712 -0.093147 -0.002149 -0.012606 -0.002595 - 6 Cl 0.535780 -3.476572 0.172476 -0.000673 0.006613 0.000308 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75603013277328 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32610615 2.09120038 -0.17972232 2.000 - 2 -0.31138264 5.00352521 0.59632171 1.720 - 3 0.66588945 1.84996657 1.46784538 1.300 - 4 0.67991095 1.58157036 -1.89608315 1.300 - 5 -2.18526659 1.18365560 -0.21759462 1.300 - 6 0.59921149 -3.24166668 0.32681396 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 378 ) 378 - 3 ( 9, 119 ) 119 - 4 ( 12, 147 ) 147 - 5 ( 14, 138 ) 138 - 6 ( 28, 496 ) 496 - number of -cosmo- surface points = 105 - molecular surface = 90.114 angstrom**2 - molecular volume = 55.581 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 115.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 115.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.909D+04 #integrals = 1.711D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7223583847 6.19D-02 1.49D-02 113.5 - 2 -595.7226642780 1.72D-03 6.17D-04 113.5 - 3 -595.7226656067 1.70D-04 9.26D-05 113.6 - 4 -595.7226656997 2.49D-05 1.14D-05 113.7 - 5 -595.7226656970 1.96D-06 8.21D-07 113.8 - 6 -595.7226657260 2.80D-07 8.73D-08 113.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7226657260 - (electrostatic) solvation energy = 595.7226657260 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.722665725950 - One-electron energy = -1002.619271400458 - Two-electron energy = 318.928776115338 - Nuclear repulsion energy = 81.397806622724 - COSMO energy = 6.570022936445 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9735 - 2 -26.0733 - 3 -11.2291 - 4 -10.3625 - 5 -7.8253 - 6 -7.8252 - 7 -7.8252 - 8 -1.4715 - 9 -0.9544 - 10 -0.9241 - 11 -0.6464 - 12 -0.6140 - 13 -0.5579 - 14 -0.5117 - 15 -0.5010 - 16 -0.3638 - 17 -0.3635 - 18 -0.3584 - 19 0.2563 - 20 0.3082 - 21 0.3573 - 22 0.3805 - 23 0.7407 - 24 0.8650 - 25 0.8689 - 26 0.8968 - 27 0.9492 - 28 0.9598 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.471511D+00 - MO Center= -1.6D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.786637 2 F s 10 -0.247727 2 F s - 11 0.236574 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.544058D-01 - MO Center= 1.4D-01, -6.5D-01, 8.8D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.435934 6 Cl s 34 0.434551 6 Cl s - 26 -0.363702 6 Cl s 6 0.348444 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.241405D-01 - MO Center= 3.4D-02, 4.5D-02, 4.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.474519 1 C s 34 -0.362890 6 Cl s - 30 -0.341533 6 Cl s 26 0.289940 6 Cl s - 15 -0.184619 2 F s 2 0.172944 1 C s - 1 -0.162928 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.463891D-01 - MO Center= -1.3D-01, 1.6D+00, 6.3D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.284916 1 C pz 9 0.222051 1 C pz - 17 -0.210964 2 F py 18 0.203633 2 F pz - 14 0.189134 2 F pz 13 -0.186815 2 F py - 19 0.185799 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.139923D-01 - MO Center= -2.3D-01, 1.7D+00, -1.7D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.320399 2 F px 12 0.292938 2 F px - 3 0.259706 1 C px 7 0.255426 1 C px - 18 -0.169238 2 F pz 23 -0.159204 5 H s - 14 -0.154890 2 F pz 21 0.153479 4 H s - - Vector 13 Occ=2.000000D+00 E=-5.579060D-01 - MO Center= -1.5D-01, 2.2D+00, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.374504 2 F pz 17 0.333229 2 F py - 14 0.322180 2 F pz 13 0.278056 2 F py - 4 -0.210069 1 C py 8 -0.175950 1 C py - 16 0.151788 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.116580D-01 - MO Center= -2.2D-01, 1.9D+00, 2.6D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.413195 2 F px 12 0.351882 2 F px - 18 -0.248261 2 F pz 3 -0.223692 1 C px - 14 -0.211638 2 F pz 22 -0.196453 4 H s - 24 0.194691 5 H s 21 -0.171919 4 H s - 23 0.172406 5 H s - - Vector 15 Occ=2.000000D+00 E=-5.010401D-01 - MO Center= -9.0D-02, 1.9D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.320324 2 F py 18 -0.302276 2 F pz - 13 0.265762 2 F py 14 -0.259230 2 F pz - 16 -0.240957 2 F px 5 0.217135 1 C pz - 12 -0.205093 2 F px 19 0.204266 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.637925D-01 - MO Center= 3.2D-01, -1.7D+00, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.565455 6 Cl pz 33 0.535848 6 Cl pz - 29 -0.256432 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.635469D-01 - MO Center= 3.1D-01, -1.7D+00, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.564875 6 Cl px 31 0.535494 6 Cl px - 27 -0.256226 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.584343D-01 - MO Center= 3.1D-01, -1.6D+00, 1.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574189 6 Cl py 32 0.547534 6 Cl py - 28 -0.261413 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.563070D-01 - MO Center= -1.8D-01, 1.4D+00, -4.1D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.744643 1 C py 20 0.587807 3 H s - 17 0.424123 2 F py 15 -0.419364 2 F s - 4 0.362615 1 C py 9 -0.332064 1 C pz - 7 -0.279535 1 C px 13 0.250191 2 F py - 18 0.164830 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.082138D-01 - MO Center= -2.9D-01, 7.2D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.200310 1 C s 24 -1.243277 5 H s - 22 -1.226094 4 H s 20 -0.799191 3 H s - 8 -0.501104 1 C py 9 -0.209093 1 C pz - 1 -0.161952 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.572540D-01 - MO Center= -3.8D-01, 7.5D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.460789 5 H s 22 1.431612 4 H s - 7 -1.190891 1 C px 9 0.610673 1 C pz - 3 -0.282445 1 C px 8 -0.160071 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.804563D-01 - MO Center= 2.7D-01, 9.7D-01, 5.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.031189 3 H s 9 -1.312592 1 C pz - 22 -0.749353 4 H s 6 -0.658602 1 C s - 7 -0.621400 1 C px 24 -0.573252 5 H s - 8 -0.377002 1 C py 5 -0.246769 1 C pz - 15 0.232353 2 F s 17 -0.220426 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.407180D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745037 6 Cl s 34 -1.599319 6 Cl s - 26 -0.418842 6 Cl s 6 -0.343417 1 C s - 4 -0.244575 1 C py 32 -0.202329 6 Cl py - 36 0.198268 6 Cl py 8 0.182087 1 C py - 20 0.166192 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.650127D-01 - MO Center= 2.4D-01, -1.3D+00, 1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.861190 6 Cl px 35 -0.791596 6 Cl px - 33 -0.741468 6 Cl pz 37 0.681565 6 Cl pz - 7 -0.412478 1 C px 9 0.399463 1 C pz - 21 0.271716 4 H s 27 -0.250622 6 Cl px - 29 0.215786 6 Cl pz 23 -0.204856 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.689459D-01 - MO Center= 2.2D-01, -1.3D+00, 7.8D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.863899 6 Cl pz 37 -0.798125 6 Cl pz - 31 0.723284 6 Cl px 35 -0.667966 6 Cl px - 9 -0.576257 1 C pz 7 -0.430711 1 C px - 20 0.296075 3 H s 19 0.260717 3 H s - 29 -0.251111 6 Cl pz 27 -0.210249 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 8.967506D-01 - MO Center= 2.1D-01, -1.1D+00, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.066723 6 Cl py 36 -0.955979 6 Cl py - 4 -0.422396 1 C py 8 0.315532 1 C py - 28 -0.311327 6 Cl py 6 -0.292598 1 C s - 31 -0.231236 6 Cl px 35 0.209792 6 Cl px - 19 0.173972 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.492088D-01 - MO Center= -1.8D-01, 6.6D-01, -2.0D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.240017 1 C pz 7 0.723542 1 C px - 5 -0.627042 1 C pz 19 -0.457007 3 H s - 37 -0.421713 6 Cl pz 33 0.417185 6 Cl pz - 3 -0.392470 1 C px 23 0.279926 5 H s - 21 0.260860 4 H s 36 -0.225569 6 Cl py - - Vector 28 Occ=0.000000D+00 E= 9.598297D-01 - MO Center= -6.0D-02, 7.4D-01, 2.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.068340 1 C px 9 -0.669917 1 C pz - 3 -0.615794 1 C px 21 -0.462526 4 H s - 23 0.443667 5 H s 35 -0.426886 6 Cl px - 31 0.415789 6 Cl px 5 0.377106 1 C pz - 37 0.266348 6 Cl pz 33 -0.260621 6 Cl pz - - - center of mass - -------------- - x = 0.14898606 y = 0.16592561 z = 0.28916804 - - moments of inertia (a.u.) - ------------------ - 912.008743677647 107.695266163978 -1.216352972367 - 107.695266163978 30.819975728892 -11.273623207931 - -1.216352972367 -11.273623207931 920.924942156051 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.27 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.44 1.55 3.06 - 3 H 1 0.74 0.51 0.23 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.579283 0.000000 4.588049 - 1 0 1 0 1.775772 0.000000 7.085788 - 1 0 0 1 -0.662868 0.000000 9.198566 - - 2 2 0 0 -20.406254 0.000000 13.295706 - 2 1 1 0 2.596158 0.000000 -51.414768 - 2 1 0 1 -0.045299 0.000000 2.173372 - 2 0 2 0 -40.726969 0.000000 437.523726 - 2 0 1 1 -0.202437 0.000000 6.047330 - 2 0 0 2 -20.162389 0.000000 11.006971 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.326106 2.091200 -0.179722 0.008799 -0.046865 -0.009118 - 2 F -0.311383 5.003525 0.596322 0.019635 0.038409 0.044832 - 3 H 0.665889 1.849967 1.467845 -0.020311 0.042233 -0.023581 - 4 H 0.679911 1.581570 -1.896083 -0.000038 -0.021970 -0.006972 - 5 H -2.185267 1.183656 -0.217595 -0.006742 -0.023449 -0.005638 - 6 Cl 0.599211 -3.241667 0.326814 -0.001343 0.011642 0.000477 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.72266572595038 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35816474 1.83955408 -0.27825473 2.000 - 2 -0.16492121 5.13295401 0.88134977 1.720 - 3 0.59017976 1.98575286 1.37839920 1.300 - 4 0.66705168 1.49224983 -2.00139817 1.300 - 5 -2.24923641 1.08891136 -0.30764844 1.300 - 6 0.63734742 -3.07117071 0.42513333 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 175 ) 175 - 2 ( 24, 401 ) 401 - 3 ( 8, 101 ) 101 - 4 ( 11, 148 ) 148 - 5 ( 14, 143 ) 143 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 90.148 angstrom**2 - molecular volume = 55.558 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 116.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 116.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.925D+04 #integrals = 1.740D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6705333752 3.23D-02 9.02D-03 114.4 - 2 -595.6706257629 4.69D-04 2.53D-04 114.5 - 3 -595.6706263601 6.23D-05 2.55D-05 114.6 - 4 -595.6706263136 6.58D-06 2.45D-06 114.7 - 5 -595.6706265161 8.70D-07 4.66D-07 114.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6706265161 - (electrostatic) solvation energy = 595.6706265161 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.670626516063 - One-electron energy = -1001.147346558773 - Two-electron energy = 318.418072960541 - Nuclear repulsion energy = 80.529519459971 - COSMO energy = 6.529127622198 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9809 - 2 -26.0012 - 3 -11.2439 - 4 -10.3700 - 5 -7.8329 - 6 -7.8326 - 7 -7.8326 - 8 -1.3926 - 9 -0.9685 - 10 -0.9264 - 11 -0.6423 - 12 -0.6053 - 13 -0.4862 - 14 -0.4857 - 15 -0.4579 - 16 -0.3696 - 17 -0.3692 - 18 -0.3578 - 19 0.1722 - 20 0.3035 - 21 0.3530 - 22 0.3772 - 23 0.7410 - 24 0.8533 - 25 0.8554 - 26 0.9195 - 27 0.9462 - 28 0.9498 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.392591D+00 - MO Center= -8.8D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.802341 2 F s 10 -0.250587 2 F s - 11 0.237519 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.685486D-01 - MO Center= 1.1D-01, -5.0D-01, 7.2D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.416565 6 Cl s 34 0.403932 6 Cl s - 6 0.379500 1 C s 26 -0.344999 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.264289D-01 - MO Center= 5.5D-02, -1.7D-01, 3.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.459062 1 C s 34 -0.395650 6 Cl s - 30 -0.366889 6 Cl s 26 0.312479 6 Cl s - 2 0.175499 1 C s 1 -0.159888 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.423024D-01 - MO Center= -1.1D-01, 1.2D+00, 3.9D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.329377 1 C pz 9 0.238116 1 C pz - 19 0.236725 3 H s 3 0.181885 1 C px - 17 -0.173226 2 F py 13 -0.153925 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.052606D-01 - MO Center= -2.7D-01, 9.6D-01, -2.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.334477 1 C px 7 0.266022 1 C px - 21 0.219958 4 H s 23 -0.218787 5 H s - 5 -0.195311 1 C pz 22 0.158998 4 H s - 24 -0.157820 5 H s 9 -0.155479 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.861525D-01 - MO Center= -9.0D-02, 2.5D+00, 4.1D-01, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.502953 2 F pz 14 0.426705 2 F pz - 16 0.296355 2 F px 12 0.251477 2 F px - 6 -0.152641 1 C s - - Vector 14 Occ=2.000000D+00 E=-4.856648D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.516226 2 F px 12 0.437578 2 F px - 18 -0.306109 2 F pz 14 -0.259468 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.579312D-01 - MO Center= -4.3D-02, 1.8D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.488574 2 F py 13 0.405905 2 F py - 8 -0.189543 1 C py 32 0.163735 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.696236D-01 - MO Center= 3.4D-01, -1.6D+00, 2.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.543145 6 Cl pz 33 0.518789 6 Cl pz - 29 -0.247832 6 Cl pz 35 0.201624 6 Cl px - 31 0.192379 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.691784D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.539418 6 Cl px 31 0.515995 6 Cl px - 27 -0.246391 6 Cl px 37 -0.202035 6 Cl pz - 33 -0.193275 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.577612D-01 - MO Center= 2.9D-01, -1.1D+00, 2.6D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.555901 6 Cl py 32 0.520744 6 Cl py - 28 -0.249016 6 Cl py 17 -0.212271 2 F py - 13 -0.168356 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.721741D-01 - MO Center= -1.9D-01, 1.3D+00, -7.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.661482 1 C py 4 0.416232 1 C py - 17 0.348280 2 F py 15 -0.255429 2 F s - 13 0.227038 2 F py 7 -0.175528 1 C px - 18 0.175535 2 F pz 6 0.174026 1 C s - 36 0.164522 6 Cl py 9 -0.153490 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.035467D-01 - MO Center= -3.1D-01, 7.0D-01, -4.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.178153 1 C s 22 -1.263304 4 H s - 24 -1.244515 5 H s 20 -0.697432 3 H s - 8 -0.395520 1 C py 9 -0.263118 1 C pz - 1 -0.157221 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.530348D-01 - MO Center= -4.1D-01, 6.9D-01, -5.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.501049 4 H s 24 -1.499044 5 H s - 7 -1.191074 1 C px 9 0.712939 1 C pz - 3 -0.268025 1 C px 8 -0.160749 1 C py - 5 0.159372 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.772389D-01 - MO Center= 2.5D-01, 9.9D-01, 6.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.222172 3 H s 9 -1.332357 1 C pz - 7 -0.753233 1 C px 6 -0.685137 1 C s - 24 -0.682319 5 H s 22 -0.637992 4 H s - 8 -0.338040 1 C py 5 -0.220841 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.410000D-01 - MO Center= 3.6D-01, -1.7D+00, 2.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.750645 6 Cl s 34 -1.604002 6 Cl s - 26 -0.419764 6 Cl s 6 -0.295802 1 C s - 32 -0.258877 6 Cl py 36 0.250199 6 Cl py - 4 -0.188137 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.533407D-01 - MO Center= 1.5D-01, -1.0D+00, 1.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.050513 6 Cl pz 37 -0.952915 6 Cl pz - 9 -0.787202 1 C pz 5 0.306722 1 C pz - 29 -0.306575 6 Cl pz 21 -0.301305 4 H s - 31 -0.239864 6 Cl px 19 0.229080 3 H s - 20 0.229716 3 H s 22 -0.215474 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.554437D-01 - MO Center= 2.6D-01, -1.0D+00, 9.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.037828 6 Cl px 35 -0.943631 6 Cl px - 7 -0.716325 1 C px 23 -0.304802 5 H s - 27 -0.302689 6 Cl px 3 0.292470 1 C px - 32 0.259228 6 Cl py 9 -0.234154 1 C pz - 36 -0.232290 6 Cl py 24 -0.227135 5 H s - - Vector 26 Occ=0.000000D+00 E= 9.195441D-01 - MO Center= 2.5D-01, -1.2D+00, 1.6D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.097813 6 Cl py 36 -1.029694 6 Cl py - 28 -0.316925 6 Cl py 31 -0.283181 6 Cl px - 35 0.268623 6 Cl px 6 -0.247590 1 C s - 4 -0.235185 1 C py 19 0.227576 3 H s - 33 -0.225030 6 Cl pz 37 0.214413 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.462144D-01 - MO Center= -1.1D-01, 3.4D-01, -2.4D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.035583 1 C pz 7 0.913174 1 C px - 5 -0.521240 1 C pz 3 -0.494526 1 C px - 37 -0.435178 6 Cl pz 33 0.422955 6 Cl pz - 19 -0.373160 3 H s 35 -0.369472 6 Cl px - 23 0.366498 5 H s 31 0.359923 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.497622D-01 - MO Center= -7.7D-02, 4.4D-01, 5.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.910270 1 C px 9 -0.888051 1 C pz - 3 -0.502188 1 C px 5 0.477922 1 C pz - 21 -0.475320 4 H s 35 -0.467888 6 Cl px - 31 0.446172 6 Cl px 37 0.425975 6 Cl pz - 33 -0.410362 6 Cl pz 23 0.351870 5 H s - - - center of mass - -------------- - x = 0.20084327 y = 0.24350961 z = 0.39619344 - - moments of inertia (a.u.) - ------------------ - 891.538776258613 96.095468893674 -2.591520391135 - 96.095468893674 36.600663316038 -26.902677038261 - -2.591520391135 -26.902677038261 893.690229477602 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.42 1.45 1.10 1.38 - 2 F 9 9.54 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.50 0.20 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.696951 0.000000 6.209622 - 1 0 1 0 0.951778 0.000000 9.590923 - 1 0 0 1 -1.048727 0.000000 12.559239 - - 2 2 0 0 -20.101549 0.000000 13.772417 - 2 1 1 0 2.374582 0.000000 -45.129684 - 2 1 0 1 -0.125468 0.000000 4.066508 - 2 0 2 0 -42.959344 0.000000 425.129981 - 2 0 1 1 -1.190871 0.000000 14.863565 - 2 0 0 2 -20.213770 0.000000 16.528329 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.358165 1.839554 -0.278255 0.004613 -0.042984 -0.001439 - 2 F -0.164921 5.132954 0.881350 0.020264 0.034314 0.043104 - 3 H 0.590180 1.985753 1.378399 -0.024102 0.035061 -0.033421 - 4 H 0.667052 1.492250 -2.001398 -0.000211 -0.019609 -0.004020 - 5 H -2.249236 1.088911 -0.307648 0.000857 -0.019251 -0.004843 - 6 Cl 0.637347 -3.071171 0.425133 -0.001420 0.012468 0.000620 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.67062651606318 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35932480 1.55351998 -0.34546957 2.000 - 2 -0.03142664 5.26795143 1.14291888 1.720 - 3 0.50177773 2.15105339 1.27190359 1.300 - 4 0.64719098 1.40736466 -2.08493073 1.300 - 5 -2.29610198 1.00612876 -0.38066297 1.300 - 6 0.66014123 -2.91776678 0.49382175 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 172 ) 172 - 2 ( 26, 424 ) 424 - 3 ( 8, 78 ) 78 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 480 ) 480 - number of -cosmo- surface points = 109 - molecular surface = 90.057 angstrom**2 - molecular volume = 55.527 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 117.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 117.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.765D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6386579816 4.69D-02 1.35D-02 115.4 - 2 -595.6388735209 2.45D-03 1.73D-03 115.4 - 3 -595.6388756158 3.84D-04 3.04D-04 115.5 - 4 -595.6388760030 6.79D-05 5.21D-05 115.6 - 5 -595.6388761082 1.17D-05 8.11D-06 115.7 - 6 -595.6388760202 1.65D-06 8.21D-07 115.8 - 7 -595.6388760254 1.69D-07 5.71D-08 115.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6388760254 - (electrostatic) solvation energy = 595.6388760254 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.638876025377 - One-electron energy = -1000.868914143318 - Two-electron energy = 318.429402607478 - Nuclear repulsion energy = 80.329784163010 - COSMO energy = 6.470851347454 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0041 - 2 -25.9042 - 3 -11.2528 - 4 -10.3932 - 5 -7.8564 - 6 -7.8554 - 7 -7.8554 - 8 -1.3150 - 9 -0.9936 - 10 -0.9310 - 11 -0.6434 - 12 -0.6205 - 13 -0.4259 - 14 -0.4186 - 15 -0.4123 - 16 -0.3858 - 17 -0.3855 - 18 -0.3519 - 19 0.1268 - 20 0.2993 - 21 0.3491 - 22 0.3982 - 23 0.7387 - 24 0.8320 - 25 0.8368 - 26 0.9229 - 27 0.9437 - 28 0.9498 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.315016D+00 - MO Center= -1.6D-02, 2.7D+00, 6.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814802 2 F s 10 -0.251573 2 F s - 11 0.233127 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.936035D-01 - MO Center= 1.4D-01, -6.3D-01, 8.7D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.443253 6 Cl s 34 0.412687 6 Cl s - 26 -0.363074 6 Cl s 6 0.361160 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.310277D-01 - MO Center= 1.3D-02, -6.3D-02, -1.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.489169 1 C s 34 -0.378039 6 Cl s - 30 -0.343566 6 Cl s 26 0.292984 6 Cl s - 2 0.191285 1 C s 1 -0.170620 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.433950D-01 - MO Center= -1.1D-01, 1.0D+00, 1.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.343326 1 C pz 9 0.255841 1 C pz - 19 0.251426 3 H s 3 0.192144 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.204931D-01 - MO Center= -2.8D-01, 7.4D-01, -3.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.348782 1 C px 7 0.256747 1 C px - 21 0.233595 4 H s 23 -0.228866 5 H s - 5 -0.209899 1 C pz 22 0.163616 4 H s - 24 -0.160876 5 H s 9 -0.154974 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.259482D-01 - MO Center= 1.1D-01, 6.2D-01, 3.3D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.354714 6 Cl py 36 0.326959 6 Cl py - 18 0.268293 2 F pz 17 0.254358 2 F py - 14 0.220970 2 F pz 8 -0.216394 1 C py - 13 0.209530 2 F py 28 -0.168511 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.186000D-01 - MO Center= -1.8D-02, 2.7D+00, 5.9D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536541 2 F px 12 0.439414 2 F px - 18 -0.321091 2 F pz 14 -0.262878 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.123212D-01 - MO Center= 5.3D-03, 2.4D+00, 5.5D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.413294 2 F pz 14 0.339552 2 F pz - 17 -0.305698 2 F py 16 0.295488 2 F px - 13 -0.253673 2 F py 12 0.243206 2 F px - 20 0.192775 3 H s 6 -0.184065 1 C s - - Vector 16 Occ=2.000000D+00 E=-3.857755D-01 - MO Center= 3.4D-01, -1.4D+00, 2.7D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.526740 6 Cl pz 33 0.518048 6 Cl pz - 29 -0.245889 6 Cl pz 35 0.203631 6 Cl px - 31 0.199595 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.854815D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.526076 6 Cl px 31 0.518654 6 Cl px - 27 -0.246015 6 Cl px 37 -0.210419 6 Cl pz - 33 -0.207641 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.519248D-01 - MO Center= 1.6D-01, 7.1D-01, 4.3D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.427549 2 F py 36 -0.422708 6 Cl py - 32 -0.378978 6 Cl py 13 0.341580 2 F py - 28 0.181533 6 Cl py 18 0.164287 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.268336D-01 - MO Center= -1.5D-01, 8.3D-01, -9.8D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.697908 1 C py 4 0.432197 1 C py - 36 0.288217 6 Cl py 17 0.223978 2 F py - 32 0.186041 6 Cl py 7 -0.156449 1 C px - 13 0.151847 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.992884D-01 - MO Center= -4.0D-01, 6.4D-01, -5.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.138604 1 C s 24 -1.315888 5 H s - 22 -1.306821 4 H s 20 -0.472256 3 H s - 9 -0.405141 1 C pz 7 -0.210476 1 C px - 8 -0.209869 1 C py 1 -0.155953 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.491055D-01 - MO Center= -4.3D-01, 6.4D-01, -6.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.552322 4 H s 24 -1.539122 5 H s - 7 -1.236396 1 C px 9 0.730434 1 C pz - 3 -0.262515 1 C px 8 -0.164546 1 C py - 5 0.154841 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.982110D-01 - MO Center= 2.7D-01, 1.1D+00, 6.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.332463 3 H s 9 -1.302024 1 C pz - 6 -0.860339 1 C s 7 -0.709549 1 C px - 24 -0.580335 5 H s 22 -0.547646 4 H s - 8 -0.465415 1 C py 5 -0.206235 1 C pz - 15 -0.178039 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.386793D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742130 6 Cl s 34 -1.613336 6 Cl s - 26 -0.413298 6 Cl s 32 -0.331406 6 Cl py - 36 0.297487 6 Cl py 6 -0.238437 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.319668D-01 - MO Center= 1.6D-01, -9.3D-01, 1.0D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.972191 6 Cl pz 37 -0.864451 6 Cl pz - 9 -0.738279 1 C pz 5 0.317866 1 C pz - 31 0.314672 6 Cl px 19 0.310975 3 H s - 29 -0.284479 6 Cl pz 32 0.282278 6 Cl py - 35 -0.279590 6 Cl px 7 -0.260393 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.368188D-01 - MO Center= 2.6D-01, -9.2D-01, 1.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.989280 6 Cl px 35 -0.885401 6 Cl px - 7 -0.666840 1 C px 33 -0.370385 6 Cl pz - 37 0.332497 6 Cl pz 3 0.297759 1 C px - 23 -0.293024 5 H s 27 -0.289029 6 Cl px - 21 0.249126 4 H s 9 0.230897 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.228905D-01 - MO Center= 1.8D-01, -9.5D-01, 9.0D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.170563 6 Cl py 32 1.103079 6 Cl py - 34 -0.520033 6 Cl s 30 0.468638 6 Cl s - 8 -0.323442 1 C py 28 -0.311870 6 Cl py - 21 0.309928 4 H s 23 0.301399 5 H s - 9 0.289940 1 C pz 35 0.237961 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.436869D-01 - MO Center= 4.7D-02, 2.8D-01, 2.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.244884 1 C px 3 -0.647735 1 C px - 35 -0.650366 6 Cl px 31 0.592860 6 Cl px - 9 -0.450652 1 C pz 23 0.445831 5 H s - 21 -0.369116 4 H s 37 0.241602 6 Cl pz - 5 0.234565 1 C pz 33 -0.219772 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.497608D-01 - MO Center= -1.4D-01, 7.8D-02, -1.4D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.293498 1 C pz 37 -0.680978 6 Cl pz - 5 -0.670651 1 C pz 33 0.627881 6 Cl pz - 7 0.461044 1 C px 19 -0.419760 3 H s - 21 0.267036 4 H s 3 -0.265360 1 C px - 35 -0.259195 6 Cl px 31 0.246193 6 Cl px - - - center of mass - -------------- - x = 0.24668992 y = 0.30865314 z = 0.48750529 - - moments of inertia (a.u.) - ------------------ - 879.538805245278 82.774275903307 -4.073985328357 - 82.774275903307 43.135378925132 -46.594013139841 - -4.073985328357 -46.594013139841 873.599057083485 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.37 1.99 0.44 1.43 1.13 1.39 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.48 0.18 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.84 2.00 1.96 5.91 1.06 2.94 0.97 3.00 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.769393 0.000000 7.636479 - 1 0 1 0 -0.393531 0.000000 11.695194 - 1 0 0 1 -1.482458 0.000000 15.414732 - - 2 2 0 0 -19.762422 0.000000 14.134666 - 2 1 1 0 1.730055 0.000000 -37.903634 - 2 1 0 1 -0.231508 0.000000 6.126323 - 2 0 2 0 -46.333304 0.000000 416.589529 - 2 0 1 1 -3.183876 0.000000 25.891522 - 2 0 0 2 -20.509653 0.000000 22.727665 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.359325 1.553520 -0.345470 0.002130 0.006793 0.005915 - 2 F -0.031427 5.267951 1.142919 0.010106 0.011483 0.020646 - 3 H 0.501778 2.151053 1.271904 -0.017314 0.004375 -0.029378 - 4 H 0.647191 1.407365 -2.084931 -0.000913 -0.012504 0.002478 - 5 H -2.296102 1.006129 -0.380663 0.005540 -0.012203 -0.001703 - 6 Cl 0.660141 -2.917767 0.493822 0.000451 0.002056 0.002042 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63887602537670 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.34903405 1.30027307 -0.37899235 2.000 - 2 0.11283752 5.36568620 1.41455431 1.720 - 3 0.39380221 2.30367021 1.12910793 1.300 - 4 0.61853009 1.31292076 -2.15849766 1.300 - 5 -2.33690710 0.92107069 -0.47732840 1.300 - 6 0.68302784 -2.73536950 0.56873712 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 168 ) 168 - 2 ( 26, 445 ) 445 - 3 ( 8, 47 ) 47 - 4 ( 14, 162 ) 162 - 5 ( 14, 152 ) 152 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 111 - molecular surface = 90.218 angstrom**2 - molecular volume = 55.591 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 118.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 118.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.902D+04 #integrals = 1.780D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6323109372 1.15D-01 4.02D-02 116.5 - 2 -595.6343931496 1.62D-02 5.73D-03 116.5 - 3 -595.6344801327 1.59D-03 9.62D-04 116.6 - 4 -595.6344812165 3.18D-04 2.13D-04 116.7 - 5 -595.6344809338 6.44D-05 4.46D-05 116.8 - 6 -595.6344807828 1.21D-05 8.19D-06 116.9 - 7 -595.6344807398 1.10D-06 7.69D-07 116.9 - 8 -595.6344808285 9.01D-07 4.89D-07 117.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6344808285 - (electrostatic) solvation energy = 595.6344808285 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634480828495 - One-electron energy = -1002.394551128047 - Two-electron energy = 319.125916639666 - Nuclear repulsion energy = 81.127945505556 - COSMO energy = 6.506208154330 - - Time for solution = 0.8s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0397 - 2 -25.8464 - 3 -11.2479 - 4 -10.4294 - 5 -7.8927 - 6 -7.8909 - 7 -7.8909 - 8 -1.2712 - 9 -1.0277 - 10 -0.9313 - 11 -0.6337 - 12 -0.6203 - 13 -0.4391 - 14 -0.4112 - 15 -0.4097 - 16 -0.3761 - 17 -0.3715 - 18 -0.3417 - 19 0.1183 - 20 0.2855 - 21 0.3373 - 22 0.4406 - 23 0.7329 - 24 0.8141 - 25 0.8202 - 26 0.8990 - 27 0.9445 - 28 0.9577 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.271219D+00 - MO Center= 6.0D-02, 2.8D+00, 7.4D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819853 2 F s 10 -0.251866 2 F s - 11 0.230148 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.027689D+00 - MO Center= 1.9D-01, -8.1D-01, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.483698 6 Cl s 34 0.428842 6 Cl s - 26 -0.391188 6 Cl s 6 0.325304 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.313328D-01 - MO Center= -6.3D-02, 1.2D-01, -8.2D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.537008 1 C s 34 -0.339414 6 Cl s - 30 -0.303839 6 Cl s 26 0.257127 6 Cl s - 2 0.197441 1 C s 1 -0.181789 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.337032D-01 - MO Center= -2.2D-01, 8.7D-01, 2.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.268800 1 C pz 3 0.261424 1 C px - 19 0.238490 3 H s 9 0.212193 1 C pz - 7 0.197154 1 C px 23 -0.190287 5 H s - 4 0.155986 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.202548D-01 - MO Center= -1.8D-01, 6.5D-01, -4.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.286939 1 C pz 3 0.281167 1 C px - 21 0.255778 4 H s 9 -0.222746 1 C pz - 7 0.200495 1 C px 23 -0.185663 5 H s - 22 0.179412 4 H s 24 -0.160053 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.391320D-01 - MO Center= 2.3D-01, -6.1D-01, 2.5D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.461386 6 Cl py 36 0.420023 6 Cl py - 28 -0.219342 6 Cl py 8 -0.192980 1 C py - 17 0.156151 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.111731D-01 - MO Center= 3.5D-01, -1.4D+00, 3.1D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.467448 6 Cl pz 37 0.451270 6 Cl pz - 31 0.311486 6 Cl px 35 0.301001 6 Cl px - 29 -0.219552 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.097438D-01 - MO Center= 3.5D-01, -1.4D+00, 2.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.472259 6 Cl px 35 0.456310 6 Cl px - 33 -0.326410 6 Cl pz 37 -0.315378 6 Cl pz - 27 -0.221621 6 Cl px 29 0.153196 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.761160D-01 - MO Center= 5.9D-02, 2.8D+00, 7.4D-01, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.554943 2 F px 12 0.444734 2 F px - 18 -0.308717 2 F pz 14 -0.247526 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.715167D-01 - MO Center= 6.5D-02, 2.7D+00, 7.3D-01, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.510960 2 F pz 14 0.407999 2 F pz - 16 0.308396 2 F px 12 0.247633 2 F px - 20 0.227080 3 H s 17 -0.174572 2 F py - 6 -0.173503 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.417025D-01 - MO Center= 9.4D-02, 2.1D+00, 6.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.541275 2 F py 13 0.435137 2 F py - 36 -0.244589 6 Cl py 6 0.230638 1 C s - 32 -0.209470 6 Cl py 18 0.183462 2 F pz - 9 0.166949 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.182878D-01 - MO Center= -7.7D-02, 3.2D-01, -8.3D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.760542 1 C py 36 0.451183 6 Cl py - 4 0.402486 1 C py 6 -0.281877 1 C s - 32 0.249775 6 Cl py 34 0.192021 6 Cl s - 7 -0.152517 1 C px - - Vector 20 Occ=0.000000D+00 E= 2.855235D-01 - MO Center= -7.9D-01, 5.4D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.983175 1 C s 24 -1.664596 5 H s - 22 -0.970988 4 H s 7 -0.599531 1 C px - 9 -0.415002 1 C pz 20 -0.240827 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.372514D-01 - MO Center= -9.4D-02, 6.4D-01, -8.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.782028 4 H s 24 -1.183064 5 H s - 7 -1.148453 1 C px 9 0.790528 1 C pz - 6 -0.487533 1 C s 3 -0.243472 1 C px - 5 0.170844 1 C pz 8 -0.153655 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.406394D-01 - MO Center= 2.5D-01, 1.2D+00, 6.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.411233 3 H s 9 -1.218658 1 C pz - 6 -1.100743 1 C s 8 -0.685199 1 C py - 7 -0.578780 1 C px 22 -0.438574 4 H s - 24 -0.389814 5 H s 15 -0.315964 2 F s - 17 0.280033 2 F py 5 -0.197386 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.328963D-01 - MO Center= 4.4D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.722365 6 Cl s 34 -1.633553 6 Cl s - 32 -0.404591 6 Cl py 26 -0.400552 6 Cl s - 36 0.325509 6 Cl py 6 -0.189262 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.140972D-01 - MO Center= 2.4D-01, -9.8D-01, 2.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.937923 6 Cl pz 37 -0.828408 6 Cl pz - 9 -0.518832 1 C pz 31 0.403464 6 Cl px - 32 0.385040 6 Cl py 36 -0.367189 6 Cl py - 35 -0.352830 6 Cl px 19 0.299619 3 H s - 29 -0.273784 6 Cl pz 5 0.267300 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.202037D-01 - MO Center= 2.7D-01, -9.9D-01, 2.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.982501 6 Cl px 35 -0.881479 6 Cl px - 7 -0.503052 1 C px 33 -0.477414 6 Cl pz - 37 0.429476 6 Cl pz 27 -0.286055 6 Cl px - 23 -0.263513 5 H s 3 0.253955 1 C px - 21 0.238856 4 H s 9 0.234851 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.990390D-01 - MO Center= 1.2D-01, -6.9D-01, 6.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.240949 6 Cl py 32 -0.990920 6 Cl py - 34 0.856849 6 Cl s 8 0.684775 1 C py - 30 -0.665966 6 Cl s 37 -0.324910 6 Cl pz - 23 -0.304898 5 H s 35 -0.300346 6 Cl px - 7 -0.286696 1 C px 28 0.275165 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.445261D-01 - MO Center= 2.1D-02, 2.7D-01, 3.0D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.242666 1 C px 3 -0.637157 1 C px - 35 -0.638698 6 Cl px 9 -0.592030 1 C pz - 31 0.524088 6 Cl px 23 0.452353 5 H s - 21 -0.418749 4 H s 5 0.305793 1 C pz - 37 0.285874 6 Cl pz 33 -0.235715 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.577056D-01 - MO Center= -1.3D-01, 7.9D-02, -1.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.304137 1 C pz 5 -0.680782 1 C pz - 37 -0.654572 6 Cl pz 7 0.576944 1 C px - 33 0.537801 6 Cl pz 19 -0.431196 3 H s - 8 0.428439 1 C py 3 -0.317499 1 C px - 35 -0.300079 6 Cl px 20 -0.275198 3 H s - - - center of mass - -------------- - x = 0.29721506 y = 0.38357580 z = 0.58987545 - - moments of inertia (a.u.) - ------------------ - 859.953580579075 67.578783500525 -6.335252590456 - 67.578783500525 51.223368890001 -67.596378880222 - -6.335252590456 -67.596378880222 844.668252376856 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.42 1.44 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.64 0.45 0.19 - 4 H 1 0.71 0.48 0.24 - 5 H 1 0.78 0.49 0.29 - 6 Cl 17 17.63 2.00 1.96 5.91 1.08 2.94 0.94 2.80 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.681543 0.000000 9.208232 - 1 0 1 0 -1.827211 0.000000 14.129194 - 1 0 0 1 -1.795954 0.000000 18.618848 - - 2 2 0 0 -19.818114 0.000000 14.775293 - 2 1 1 0 0.753960 0.000000 -29.468836 - 2 1 0 1 -0.444046 0.000000 9.059118 - 2 0 2 0 -47.531299 0.000000 404.336771 - 2 0 1 1 -5.369541 0.000000 38.234228 - 2 0 0 2 -21.142435 0.000000 30.531178 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.349034 1.300273 -0.378992 -5.120782 -0.898719 -18.145617 - 2 F 0.112838 5.365686 1.414554 0.001668 0.003463 0.003515 - 3 H 0.393802 2.303670 1.129108 -0.008186 -0.020699 -0.023531 - 4 H 0.618530 1.312921 -2.158498 0.002359 -0.004920 -0.000185 - 5 H -2.336907 0.921071 -0.477328 5.120795 0.936635 18.162164 - 6 Cl 0.683028 -2.735369 0.568737 0.004147 -0.015759 0.003655 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63448082849459 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.37133226 1.13559581 -0.45690967 2.000 - 2 0.28541324 5.44620185 1.73331680 1.720 - 3 0.27287878 2.41118976 0.95465595 1.300 - 4 0.57665019 1.19461459 -2.24424397 1.300 - 5 -2.36502611 0.80894557 -0.56971191 1.300 - 6 0.72367268 -2.52829615 0.68047375 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 172 ) 172 - 2 ( 26, 464 ) 464 - 3 ( 5, 26 ) 26 - 4 ( 14, 163 ) 163 - 5 ( 15, 154 ) 154 - 6 ( 27, 457 ) 457 - number of -cosmo- surface points = 109 - molecular surface = 89.553 angstrom**2 - molecular volume = 55.159 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 119.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 119.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 111 long, buffer is 109 -rtdb_seq_get: "cosmo:qrawe" is 111 long, buffer is 109 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.884D+04 #integrals = 1.773D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6450593707 7.57D-02 2.68D-02 117.7 - 2 -595.6456343772 7.57D-03 4.78D-03 117.8 - 3 -595.6456536003 1.37D-03 1.15D-03 117.9 - 4 -595.6456547415 2.99D-04 2.53D-04 118.0 - 5 -595.6456549806 6.43D-05 5.43D-05 118.1 - 6 -595.6456550211 1.39D-05 1.16D-05 118.1 - 7 -595.6456550810 2.22D-06 1.76D-06 118.2 - 8 -595.6456550509 5.84D-07 4.79D-07 118.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6456550509 - (electrostatic) solvation energy = 595.6456550509 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645655050874 - One-electron energy = -1003.989917237162 - Two-electron energy = 319.927718889892 - Nuclear repulsion energy = 81.997533255482 - COSMO energy = 6.419010040913 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0586 - 2 -25.8233 - 3 -11.2228 - 4 -10.4494 - 5 -7.9129 - 6 -7.9104 - 7 -7.9104 - 8 -1.2508 - 9 -1.0516 - 10 -0.9158 - 11 -0.6075 - 12 -0.6041 - 13 -0.4568 - 14 -0.4241 - 15 -0.4221 - 16 -0.3579 - 17 -0.3562 - 18 -0.3328 - 19 0.1415 - 20 0.3063 - 21 0.3482 - 22 0.4794 - 23 0.7318 - 24 0.8105 - 25 0.8158 - 26 0.8813 - 27 0.9520 - 28 0.9677 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.250794D+00 - MO Center= 1.5D-01, 2.9D+00, 9.1D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821874 2 F s 10 -0.252306 2 F s - 11 0.229772 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.051555D+00 - MO Center= 2.3D-01, -8.4D-01, 2.0D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.505040 6 Cl s 34 0.432463 6 Cl s - 26 -0.405781 6 Cl s 6 0.304611 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.158421D-01 - MO Center= -9.1D-02, 1.9D-01, -1.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.578607 1 C s 34 -0.322177 6 Cl s - 30 -0.278940 6 Cl s 26 0.234693 6 Cl s - 2 0.193173 1 C s 1 -0.187591 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.075276D-01 - MO Center= -1.6D-01, 8.0D-01, -1.3D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.282132 1 C pz 9 0.240775 1 C pz - 19 0.237576 3 H s 3 0.206637 1 C px - 4 0.186817 1 C py 7 0.171646 1 C px - 8 0.155176 1 C py 23 -0.154979 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.040505D-01 - MO Center= -2.4D-01, 5.2D-01, -4.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.310624 1 C px 5 -0.239729 1 C pz - 21 0.240056 4 H s 7 0.238831 1 C px - 23 -0.202315 5 H s 9 -0.189559 1 C pz - 22 0.178157 4 H s 24 -0.152929 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.568384D-01 - MO Center= 2.4D-01, -7.8D-01, 2.4D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.471640 6 Cl py 36 0.407742 6 Cl py - 28 -0.223498 6 Cl py 8 -0.188253 1 C py - 4 -0.162732 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.240512D-01 - MO Center= 3.7D-01, -1.2D+00, 3.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.488734 6 Cl pz 37 0.459143 6 Cl pz - 31 0.264260 6 Cl px 35 0.248385 6 Cl px - 29 -0.228126 6 Cl pz 32 0.156483 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.220518D-01 - MO Center= 3.6D-01, -1.3D+00, 3.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501206 6 Cl px 35 0.471699 6 Cl px - 33 -0.289418 6 Cl pz 37 -0.272194 6 Cl pz - 27 -0.233722 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.578585D-01 - MO Center= 1.5D-01, 2.9D+00, 9.1D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.565095 2 F px 12 0.449629 2 F px - 18 -0.298523 2 F pz 14 -0.237700 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.561770D-01 - MO Center= 1.5D-01, 2.8D+00, 9.1D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.534914 2 F pz 14 0.423260 2 F pz - 16 0.304065 2 F px 12 0.241544 2 F px - 17 -0.170557 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.327786D-01 - MO Center= 1.4D-01, 2.5D+00, 8.0D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.551815 2 F py 13 0.449164 2 F py - 6 0.301169 1 C s 20 -0.260803 3 H s - 9 0.202552 1 C pz 18 0.179529 2 F pz - 36 -0.150471 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.414944D-01 - MO Center= -3.3D-02, 6.5D-02, -7.1D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.792898 1 C py 36 0.569520 6 Cl py - 6 -0.477763 1 C s 4 0.359048 1 C py - 34 0.306437 6 Cl s 32 0.270487 6 Cl py - 7 -0.214677 1 C px 9 -0.199174 1 C pz - 37 -0.173763 6 Cl pz 35 -0.167489 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.063273D-01 - MO Center= -4.8D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.026652 1 C s 24 -1.386328 5 H s - 22 -1.345031 4 H s 9 -0.628821 1 C pz - 7 -0.377820 1 C px 20 -0.224049 3 H s - 30 0.154055 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.481550D-01 - MO Center= -4.4D-01, 5.3D-01, -7.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.548810 4 H s 24 -1.510088 5 H s - 7 -1.252140 1 C px 9 0.729477 1 C pz - 3 -0.250285 1 C px 8 -0.162602 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.794429D-01 - MO Center= 1.7D-01, 1.2D+00, 5.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.339753 3 H s 9 -1.090457 1 C pz - 6 -1.083280 1 C s 8 -0.846309 1 C py - 7 -0.520003 1 C px 24 -0.362478 5 H s - 15 -0.356839 2 F s 22 -0.344971 4 H s - 17 0.333571 2 F py 5 -0.189572 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.318023D-01 - MO Center= 4.8D-01, -1.7D+00, 4.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.702466 6 Cl s 34 -1.657618 6 Cl s - 32 -0.447724 6 Cl py 26 -0.389031 6 Cl s - 36 0.323451 6 Cl py 6 -0.177858 1 C s - 8 -0.171039 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.104909D-01 - MO Center= 3.0D-01, -1.0D+00, 2.9D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.932934 6 Cl pz 37 -0.829637 6 Cl pz - 32 0.489157 6 Cl py 36 -0.483690 6 Cl py - 31 0.413270 6 Cl px 35 -0.361027 6 Cl px - 9 -0.330562 1 C pz 29 -0.271060 6 Cl pz - 19 0.267777 3 H s 8 -0.246030 1 C py - - Vector 25 Occ=0.000000D+00 E= 8.157829D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.004368 6 Cl px 35 -0.912031 6 Cl px - 33 -0.521067 6 Cl pz 37 0.475492 6 Cl pz - 7 -0.364464 1 C px 27 -0.291040 6 Cl px - 23 -0.220491 5 H s 21 0.215559 4 H s - 3 0.203940 1 C px 9 0.191581 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.812886D-01 - MO Center= 1.5D-01, -6.7D-01, 1.0D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.287511 6 Cl py 34 1.120693 6 Cl s - 32 -0.908174 6 Cl py 8 0.865320 1 C py - 30 -0.795347 6 Cl s 37 -0.480979 6 Cl pz - 35 -0.442638 6 Cl px 33 0.364783 6 Cl pz - 31 0.329436 6 Cl px 4 -0.325607 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.520179D-01 - MO Center= -2.8D-02, 3.3D-01, -7.6D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.263340 1 C px 9 -0.676474 1 C pz - 3 -0.648256 1 C px 35 -0.576321 6 Cl px - 23 0.464719 5 H s 21 -0.446891 4 H s - 31 0.418030 6 Cl px 5 0.347893 1 C pz - 37 0.315140 6 Cl pz 33 -0.230762 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.676698D-01 - MO Center= -1.6D-01, 1.4D-01, -2.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.266878 1 C pz 5 -0.685718 1 C pz - 7 0.617949 1 C px 37 -0.584875 6 Cl pz - 8 0.541465 1 C py 19 -0.429322 3 H s - 33 0.423008 6 Cl pz 3 -0.350131 1 C px - 21 0.288656 4 H s 35 -0.285408 6 Cl px - - - center of mass - -------------- - x = 0.35867217 y = 0.48026684 z = 0.71558699 - - moments of inertia (a.u.) - ------------------ - 841.333172254760 51.964809090337 -11.263743221836 - 51.964809090337 65.457279957852 -88.399793220971 - -11.263743221836 -88.399793220971 813.250820491473 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.48 1.22 1.51 - 2 F 9 9.82 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.64 0.43 0.21 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.48 2.00 1.96 5.91 1.09 2.95 0.92 2.66 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.846650 0.000000 11.127664 - 1 0 1 0 -2.650566 0.000000 17.263107 - 1 0 0 1 -2.106935 0.000000 22.567147 - - 2 2 0 0 -19.633301 0.000000 16.463745 - 2 1 1 0 -0.424352 0.000000 -20.210878 - 2 1 0 1 -0.729973 0.000000 14.155625 - 2 0 2 0 -47.841817 0.000000 391.251615 - 2 0 1 1 -7.296565 0.000000 51.759269 - 2 0 0 2 -22.164169 0.000000 42.436410 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.371332 1.135596 -0.456910 -0.002691 0.033097 -0.002531 - 2 F 0.285413 5.446202 1.733317 -0.001777 0.004540 -0.001084 - 3 H 0.272879 2.411190 0.954656 -0.002930 -0.021486 -0.012099 - 4 H 0.576650 1.194615 -2.244244 0.000988 -0.001748 0.002194 - 5 H -2.365026 0.808946 -0.569712 0.003609 -0.000127 0.010628 - 6 Cl 0.723673 -2.528296 0.680474 0.002801 -0.014275 0.002891 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.40 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64565505087444 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.40818224 1.04848724 -0.54706069 2.000 - 2 0.45697955 5.52154414 2.05282290 1.720 - 3 0.15878730 2.47434154 0.78259931 1.300 - 4 0.53412527 1.07537685 -2.33755258 1.300 - 5 -2.39577057 0.68803264 -0.67156956 1.300 - 6 0.77631720 -2.33953099 0.81834159 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 187 ) 187 - 2 ( 28, 483 ) 483 - 3 ( 3, 5 ) 5 - 4 ( 14, 161 ) 161 - 5 ( 14, 154 ) 154 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 106 - molecular surface = 90.577 angstrom**2 - molecular volume = 55.908 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 121.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 121.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.846D+04 #integrals = 1.758D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6506331697 5.32D-02 2.02D-02 118.9 - 2 -595.6509058928 2.90D-03 2.42D-03 119.0 - 3 -595.6509101627 6.20D-04 5.35D-04 119.1 - 4 -595.6509106555 1.31D-04 1.13D-04 119.1 - 5 -595.6509108404 2.61D-05 2.24D-05 119.2 - 6 -595.6509109380 8.17D-06 7.20D-06 119.3 - 7 -595.6509109468 2.38D-07 1.24D-07 119.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6509109468 - (electrostatic) solvation energy = 595.6509109468 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650910946800 - One-electron energy = -1004.436972390246 - Two-electron energy = 320.084369304593 - Nuclear repulsion energy = 82.251863560263 - COSMO energy = 6.449828578589 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0689 - 2 -25.8172 - 3 -11.2198 - 4 -10.4607 - 5 -7.9243 - 6 -7.9214 - 7 -7.9213 - 8 -1.2434 - 9 -1.0691 - 10 -0.9135 - 11 -0.6040 - 12 -0.6038 - 13 -0.4713 - 14 -0.4305 - 15 -0.4284 - 16 -0.3525 - 17 -0.3520 - 18 -0.3322 - 19 0.1523 - 20 0.3081 - 21 0.3468 - 22 0.4797 - 23 0.7307 - 24 0.8092 - 25 0.8131 - 26 0.8708 - 27 0.9505 - 28 0.9685 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.243367D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824253 2 F s 10 -0.252759 2 F s - 11 0.229955 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.069113D+00 - MO Center= 2.4D-01, -7.7D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.505812 6 Cl s 34 0.419699 6 Cl s - 26 -0.404276 6 Cl s 6 0.313326 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.134545D-01 - MO Center= -9.9D-02, 1.7D-01, -1.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.585167 1 C s 34 -0.329345 6 Cl s - 30 -0.285067 6 Cl s 26 0.237713 6 Cl s - 2 0.187320 1 C s 1 -0.186362 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.039603D-01 - MO Center= -3.9D-01, 4.9D-01, -2.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.360489 1 C px 7 0.291002 1 C px - 23 -0.249940 5 H s 24 -0.182886 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.037584D-01 - MO Center= -2.7D-02, 6.7D-01, -2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.355718 1 C pz 9 0.300552 1 C pz - 21 -0.216405 4 H s 19 0.203782 3 H s - 22 -0.155065 4 H s 4 0.154173 1 C py - - Vector 13 Occ=2.000000D+00 E=-4.712975D-01 - MO Center= 2.4D-01, -7.3D-01, 2.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.453180 6 Cl py 36 0.371235 6 Cl py - 28 -0.214119 6 Cl py 8 -0.195816 1 C py - 4 -0.178219 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.304504D-01 - MO Center= 3.8D-01, -1.1D+00, 4.3D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.469529 6 Cl pz 37 0.434476 6 Cl pz - 31 0.252190 6 Cl px 35 0.233709 6 Cl px - 32 0.226079 6 Cl py 29 -0.218295 6 Cl pz - 36 0.209767 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.283620D-01 - MO Center= 3.7D-01, -1.1D+00, 3.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.500681 6 Cl px 35 0.463895 6 Cl px - 33 -0.294838 6 Cl pz 37 -0.273005 6 Cl pz - 27 -0.232550 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.525415D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.638461 2 F px 12 0.507011 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.519783D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.588880 2 F pz 14 0.466714 2 F pz - 17 -0.251514 2 F py 13 -0.202626 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.322344D-01 - MO Center= 2.2D-01, 2.6D+00, 9.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.534432 2 F py 13 0.436814 2 F py - 6 0.313677 1 C s 20 -0.310747 3 H s - 18 0.228583 2 F pz 9 0.191302 1 C pz - 14 0.187308 2 F pz 8 0.151217 1 C py - - Vector 19 Occ=0.000000D+00 E= 1.523459D-01 - MO Center= -9.5D-03, -3.9D-02, -5.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.789754 1 C py 6 -0.624904 1 C s - 36 0.627131 6 Cl py 34 0.389858 6 Cl s - 4 0.325232 1 C py 9 -0.280635 1 C pz - 32 0.272160 6 Cl py 7 -0.262033 1 C px - 37 -0.249154 6 Cl pz 35 -0.215650 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.080710D-01 - MO Center= -5.0D-01, 4.6D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.003421 1 C s 24 -1.390038 5 H s - 22 -1.353317 4 H s 9 -0.665031 1 C pz - 7 -0.394055 1 C px 20 -0.191099 3 H s - 30 0.166703 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.468180D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.545654 4 H s 24 -1.509313 5 H s - 7 -1.256779 1 C px 9 0.729153 1 C pz - 3 -0.247249 1 C px 8 -0.167279 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.797070D-01 - MO Center= 9.1D-02, 1.2D+00, 4.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.219503 3 H s 6 -1.023753 1 C s - 9 -0.998533 1 C pz 8 -0.900211 1 C py - 7 -0.449179 1 C px 24 -0.331770 5 H s - 22 -0.328849 4 H s 15 -0.313777 2 F s - 17 0.307755 2 F py 5 -0.183631 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.306632D-01 - MO Center= 5.3D-01, -1.5D+00, 5.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.693690 6 Cl s 34 -1.679375 6 Cl s - 32 -0.449563 6 Cl py 26 -0.382964 6 Cl s - 36 0.302016 6 Cl py 8 -0.203853 1 C py - 33 0.184323 6 Cl pz 31 0.165221 6 Cl px - 6 -0.163586 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.091796D-01 - MO Center= 3.4D-01, -9.9D-01, 3.7D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.899074 6 Cl pz 37 -0.803791 6 Cl pz - 32 0.588576 6 Cl py 36 -0.581178 6 Cl py - 31 0.414007 6 Cl px 35 -0.363495 6 Cl px - 29 -0.260357 6 Cl pz 19 0.249109 3 H s - 9 -0.246070 1 C pz 8 -0.240096 1 C py - - Vector 25 Occ=0.000000D+00 E= 8.131218D-01 - MO Center= 3.4D-01, -1.0D+00, 3.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.002592 6 Cl px 35 -0.916908 6 Cl px - 33 -0.554852 6 Cl pz 37 0.511483 6 Cl pz - 7 -0.303287 1 C px 27 -0.289712 6 Cl px - 21 0.207201 4 H s 23 -0.204031 5 H s - 3 0.181017 1 C px 9 0.174574 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.708397D-01 - MO Center= 1.8D-01, -6.7D-01, 1.7D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.276210 6 Cl py 34 1.244956 6 Cl s - 8 0.913156 1 C py 32 -0.850094 6 Cl py - 30 -0.841309 6 Cl s 37 -0.619740 6 Cl pz - 35 -0.527876 6 Cl px 33 0.441542 6 Cl pz - 31 0.374280 6 Cl px 9 -0.334793 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.505125D-01 - MO Center= -5.0D-02, 3.5D-01, -5.5D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.286979 1 C px 9 -0.668195 1 C pz - 3 -0.663793 1 C px 35 -0.570841 6 Cl px - 23 0.477007 5 H s 21 -0.450389 4 H s - 31 0.384291 6 Cl px 5 0.339277 1 C pz - 37 0.304764 6 Cl pz 33 -0.207399 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.684699D-01 - MO Center= -1.9D-01, 1.6D-01, -3.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.272631 1 C pz 5 -0.686867 1 C pz - 8 0.645110 1 C py 7 0.573519 1 C px - 37 -0.540001 6 Cl pz 19 -0.437055 3 H s - 33 0.357522 6 Cl pz 3 -0.324608 1 C px - 21 0.309998 4 H s 36 -0.292677 6 Cl py - - - center of mass - -------------- - x = 0.42345446 y = 0.57895542 z = 0.85240648 - - moments of inertia (a.u.) - ------------------ - 832.011667376018 38.309631073699 -18.303291722544 - 38.309631073699 84.288414817255 -106.415199317124 - -18.303291722544 -106.415199317124 789.259246815574 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.66 1.99 0.38 1.50 1.23 1.56 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.43 0.24 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.56 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.976361 0.000000 13.158257 - 1 0 1 0 -3.179570 0.000000 20.450545 - 1 0 0 1 -2.452746 0.000000 26.878326 - - 2 2 0 0 -19.701647 0.000000 19.174732 - 2 1 1 0 -1.401362 0.000000 -11.415545 - 2 1 0 1 -1.148071 0.000000 21.067308 - 2 0 2 0 -48.183523 0.000000 381.783080 - 2 0 1 1 -9.092524 0.000000 64.984756 - 2 0 0 2 -23.247240 0.000000 57.634619 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.408182 1.048487 -0.547061 0.004578 0.028108 -0.008843 - 2 F 0.456980 5.521544 2.052823 -0.000558 0.008620 0.000821 - 3 H 0.158787 2.474342 0.782599 -0.000995 -0.017064 -0.006554 - 4 H 0.534125 1.075377 -2.337553 0.000483 -0.001454 0.002659 - 5 H -2.395771 0.688033 -0.671570 0.002257 -0.002433 0.002151 - 6 Cl 0.776317 -2.339531 0.818342 -0.005765 -0.015777 0.009766 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.65091094680008 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.44700153 0.97012853 -0.62255251 2.000 - 2 0.62221535 5.60604939 2.36229674 1.720 - 3 0.05697046 2.51225231 0.61591401 1.300 - 4 0.48875026 0.95800067 -2.42909179 1.300 - 5 -2.43512868 0.57860877 -0.77577320 1.300 - 6 0.83645065 -2.15678823 0.94678770 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 189 ) 189 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 444 ) 444 - number of -cosmo- surface points = 105 - molecular surface = 91.144 angstrom**2 - molecular volume = 56.185 angstrom**3 - G(cav/disp) = 1.316 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 122.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 122.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.810D+04 #integrals = 1.731D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6511483153 2.75D-02 8.55D-03 120.0 - 2 -595.6512240040 1.52D-03 1.24D-03 120.1 - 3 -595.6512261422 3.12D-04 2.64D-04 120.1 - 4 -595.6512266760 6.50D-05 5.63D-05 120.2 - 5 -595.6512266002 8.37D-06 6.40D-06 120.3 - 6 -595.6512266211 1.20D-06 8.85D-07 120.4 - 7 -595.6512266734 2.06D-07 9.65D-08 120.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6512266734 - (electrostatic) solvation energy = 595.6512266734 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.651226673377 - One-electron energy = -1004.320620299855 - Two-electron energy = 319.996641722110 - Nuclear repulsion energy = 82.253871552976 - COSMO energy = 6.418880351392 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0759 - 2 -25.8077 - 3 -11.2211 - 4 -10.4686 - 5 -7.9323 - 6 -7.9290 - 7 -7.9290 - 8 -1.2332 - 9 -1.0835 - 10 -0.9115 - 11 -0.6035 - 12 -0.6022 - 13 -0.4844 - 14 -0.4339 - 15 -0.4325 - 16 -0.3440 - 17 -0.3438 - 18 -0.3275 - 19 0.1633 - 20 0.3080 - 21 0.3429 - 22 0.4580 - 23 0.7300 - 24 0.8088 - 25 0.8102 - 26 0.8645 - 27 0.9516 - 28 0.9700 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.233198D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.828197 2 F s 10 -0.253259 2 F s - 11 0.229734 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.083498D+00 - MO Center= 2.5D-01, -6.9D-01, 2.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.505913 6 Cl s 34 0.407996 6 Cl s - 26 -0.402621 6 Cl s 6 0.319191 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.115166D-01 - MO Center= -1.1D-01, 1.5D-01, -1.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.587587 1 C s 34 -0.336590 6 Cl s - 30 -0.290044 6 Cl s 26 0.240421 6 Cl s - 1 -0.184976 1 C s 2 0.183272 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.034830D-01 - MO Center= -2.6D-01, 6.1D-01, -1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.231072 1 C px 4 0.227370 1 C py - 19 0.224258 3 H s 5 0.213904 1 C pz - 8 0.201386 1 C py 7 0.194219 1 C px - 9 0.190207 1 C pz 23 -0.181190 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.022137D-01 - MO Center= -1.9D-01, 4.0D-01, -5.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.272010 1 C px 5 -0.268319 1 C pz - 21 0.241859 4 H s 9 -0.224049 1 C pz - 7 0.218925 1 C px 22 0.177234 4 H s - 23 -0.166491 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.844454D-01 - MO Center= 2.5D-01, -6.6D-01, 2.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.423666 6 Cl py 36 0.328484 6 Cl py - 8 -0.201864 1 C py 28 -0.199622 6 Cl py - 33 -0.190742 6 Cl pz 4 -0.189286 1 C py - 31 -0.161359 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.338784D-01 - MO Center= 4.0D-01, -9.6D-01, 4.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.429187 6 Cl pz 37 0.393396 6 Cl pz - 32 0.294238 6 Cl py 36 0.269660 6 Cl py - 31 0.257204 6 Cl px 35 0.236113 6 Cl px - 29 -0.198899 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.325250D-01 - MO Center= 3.9D-01, -1.0D+00, 4.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.485774 6 Cl px 35 0.446349 6 Cl px - 33 -0.319095 6 Cl pz 37 -0.292814 6 Cl pz - 27 -0.225035 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.439757D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634717 2 F px 12 0.503391 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.437855D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.554936 2 F pz 14 0.439887 2 F pz - 17 -0.322424 2 F py 13 -0.256460 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.274737D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.511934 2 F py 13 0.415646 2 F py - 20 -0.329951 3 H s 6 0.301310 1 C s - 18 0.289111 2 F pz 14 0.235138 2 F pz - 8 0.173249 1 C py 9 0.163984 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.632594D-01 - MO Center= 1.1D-02, -1.0D-01, -2.9D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.771144 1 C s 8 -0.772136 1 C py - 36 -0.657413 6 Cl py 34 -0.463767 6 Cl s - 9 0.351117 1 C pz 37 0.327552 6 Cl pz - 4 -0.297700 1 C py 7 0.297463 1 C px - 35 0.268054 6 Cl px 32 -0.264416 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 3.079981D-01 - MO Center= -5.1D-01, 4.0D-01, -8.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.970524 1 C s 24 -1.376046 5 H s - 22 -1.352079 4 H s 9 -0.693664 1 C pz - 7 -0.399624 1 C px 20 -0.194865 3 H s - 30 0.176571 6 Cl s 5 -0.153131 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.428910D-01 - MO Center= -4.9D-01, 4.0D-01, -8.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.515871 4 H s 24 -1.498150 5 H s - 7 -1.249426 1 C px 9 0.714142 1 C pz - 3 -0.247255 1 C px 8 -0.160863 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.580242D-01 - MO Center= 3.0D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.100864 3 H s 6 -0.947875 1 C s - 8 -0.932107 1 C py 9 -0.915417 1 C pz - 7 -0.402515 1 C px 24 -0.338995 5 H s - 22 -0.329630 4 H s 17 0.249539 2 F py - 15 -0.239308 2 F s 4 -0.182752 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.300006D-01 + Vector 23 Occ=0.000000D+00 E= 7.280520D-01 MO Center= 5.6D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.709423 6 Cl s 30 1.693849 6 Cl s - 32 -0.435049 6 Cl py 26 -0.379447 6 Cl s - 36 0.268522 6 Cl py 8 -0.224610 1 C py - 33 0.224188 6 Cl pz 31 0.183238 6 Cl px + 30 1.694561 6 Cl s 34 -1.693407 6 Cl s + 32 -0.429001 6 Cl py 26 -0.381523 6 Cl s + 36 0.278937 6 Cl py 33 0.222080 6 Cl pz + 8 -0.213584 1 C py 31 0.177958 6 Cl px + 6 -0.157027 1 C s - Vector 24 Occ=0.000000D+00 E= 8.088289D-01 - MO Center= 3.8D-01, -9.5D-01, 4.3D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.065036D-01 + MO Center= 3.6D-01, -9.3D-01, 4.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.827212 6 Cl pz 37 -0.746333 6 Cl pz - 32 0.680515 6 Cl py 36 -0.663257 6 Cl py - 31 0.464133 6 Cl px 35 -0.414416 6 Cl px - 29 -0.238800 6 Cl pz 19 0.228667 3 H s - 8 -0.217849 1 C py 28 -0.195782 6 Cl py + 33 0.895810 6 Cl pz 37 -0.801947 6 Cl pz + 32 0.652583 6 Cl py 36 -0.630019 6 Cl py + 31 0.316441 6 Cl px 35 -0.275603 6 Cl px + 8 -0.259564 1 C py 9 -0.258634 1 C pz + 29 -0.259047 6 Cl pz 19 0.248090 3 H s - Vector 25 Occ=0.000000D+00 E= 8.101860D-01 - MO Center= 3.7D-01, -9.6D-01, 4.2D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.089072D-01 + MO Center= 3.7D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.981589 6 Cl px 35 -0.907276 6 Cl px - 33 -0.621429 6 Cl pz 37 0.573099 6 Cl pz - 27 -0.283010 6 Cl px 7 -0.249597 1 C px - 21 0.201836 4 H s 23 -0.189645 5 H s - 29 0.179189 6 Cl pz 3 0.161798 1 C px + 31 1.031595 6 Cl px 35 -0.946757 6 Cl px + 33 -0.492599 6 Cl pz 37 0.454099 6 Cl pz + 7 -0.299332 1 C px 27 -0.297783 6 Cl px + 23 -0.210702 5 H s 21 0.195522 4 H s + 3 0.182980 1 C px 32 0.178049 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.645126D-01 - MO Center= 2.4D-01, -6.9D-01, 2.5D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.647880D-01 + MO Center= 2.1D-01, -6.3D-01, 2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.336023 6 Cl s 36 1.264400 6 Cl py - 8 0.896647 1 C py 30 -0.873866 6 Cl s - 32 -0.818088 6 Cl py 37 -0.747736 6 Cl pz - 35 -0.582466 6 Cl px 33 0.511841 6 Cl pz - 31 0.392817 6 Cl px 9 -0.385288 1 C pz + 34 1.277920 6 Cl s 36 1.224114 6 Cl py + 8 0.914244 1 C py 30 -0.844804 6 Cl s + 32 -0.802166 6 Cl py 37 -0.735591 6 Cl pz + 35 -0.569044 6 Cl px 33 0.511817 6 Cl pz + 31 0.389129 6 Cl px 9 -0.367080 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.516353D-01 - MO Center= -8.5D-02, 3.6D-01, -9.2D-02, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.451338D-01 + MO Center= -8.2D-02, 3.5D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.269190 1 C px 9 -0.709098 1 C pz - 3 -0.660973 1 C px 35 -0.562278 6 Cl px - 23 0.472053 5 H s 21 -0.466143 4 H s - 5 0.368541 1 C pz 31 0.355521 6 Cl px - 37 0.312694 6 Cl pz 33 -0.198646 6 Cl pz + 7 1.268087 1 C px 9 -0.713722 1 C pz + 3 -0.653599 1 C px 35 -0.569164 6 Cl px + 23 0.465104 5 H s 21 -0.461287 4 H s + 31 0.373934 6 Cl px 5 0.368305 1 C pz + 37 0.322550 6 Cl pz 33 -0.213913 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.700444D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 + Vector 28 Occ=0.000000D+00 E= 9.560955D-01 + MO Center= -1.8D-01, 1.4D-01, -3.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.232782 1 C pz 8 0.775320 1 C py - 5 -0.651025 1 C pz 7 0.593503 1 C px - 37 -0.474064 6 Cl pz 19 -0.466117 3 H s - 36 -0.375491 6 Cl py 4 -0.356329 1 C py - 3 -0.318684 1 C px 21 0.292481 4 H s + 9 1.219461 1 C pz 8 0.792514 1 C py + 5 -0.617196 1 C pz 7 0.591239 1 C px + 19 -0.480219 3 H s 37 -0.475889 6 Cl pz + 36 -0.428010 6 Cl py 4 -0.370448 1 C py + 33 0.305823 6 Cl pz 3 -0.302556 1 C px center of mass -------------- - x = 0.48995865 y = 0.67846295 z = 0.98430761 + x = 0.48868309 y = 0.68070333 z = 0.98423835 moments of inertia (a.u.) ------------------ - 829.013026196427 25.757279078220 -26.428177567330 - 25.757279078220 105.987106446894 -125.632770393462 - -26.428177567330 -125.632770393462 770.780578283148 + 841.262132207342 26.508657557571 -26.763537877628 + 26.508657557571 106.844829571488 -125.990589320766 + -26.763537877628 -125.990589320766 782.677415995412 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.59 + 1 C 6 6.67 1.99 0.38 1.52 1.23 1.56 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.43 0.26 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.73 0.47 0.25 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.89 2.48 + 3 H 1 0.70 0.45 0.25 + 4 H 1 0.72 0.47 0.24 + 5 H 1 0.72 0.47 0.25 + 6 Cl 17 17.34 2.00 1.96 5.91 1.10 2.97 0.90 2.51 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -54943,19 +50545,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.122017 0.000000 15.248182 - 1 0 1 0 -3.620819 0.000000 23.658678 - 1 0 0 1 -2.802565 0.000000 31.031796 + 1 1 0 0 -1.154063 0.000000 15.209044 + 1 0 1 0 -3.630584 0.000000 23.709099 + 1 0 0 1 -2.862303 0.000000 31.030649 - 2 2 0 0 -19.816922 0.000000 22.749249 - 2 1 1 0 -2.362061 0.000000 -2.674801 - 2 1 0 1 -1.620673 0.000000 29.098385 - 2 0 2 0 -48.965760 0.000000 375.140472 - 2 0 1 1 -10.960938 0.000000 79.621675 - 2 0 0 2 -24.468922 0.000000 74.670022 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.770863 0.000000 22.829428 + 2 1 1 0 -2.375128 0.000000 -3.031631 + 2 1 0 1 -1.635696 0.000000 29.206980 + 2 0 2 0 -49.572361 0.000000 380.713938 + 2 0 1 1 -11.110204 0.000000 79.823858 + 2 0 0 2 -24.468466 0.000000 74.936034 NWChem Gradients Module ----------------------- @@ -54972,46 +50571,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.447002 0.970129 -0.622553 -0.001606 0.007500 -0.000368 - 2 F 0.622215 5.606049 2.362297 0.001675 0.010700 0.004795 - 3 H 0.056970 2.512252 0.615914 -0.001418 -0.011250 -0.005601 - 4 H 0.488750 0.958001 -2.429092 0.001128 -0.001573 -0.001501 - 5 H -2.435129 0.578609 -0.775773 -0.000687 -0.002247 -0.000073 - 6 Cl 0.836451 -2.156788 0.946788 0.000908 -0.003130 0.002748 + 1 C -0.457639 0.999125 -0.636172 0.000122 0.027822 0.006439 + 2 F 0.621330 5.642230 2.365092 0.000189 0.008539 0.002677 + 3 H 0.060536 2.471768 0.610731 -0.004000 -0.023298 -0.012749 + 4 H 0.493305 0.959204 -2.423397 0.000379 -0.002677 0.001504 + 5 H -2.433047 0.576715 -0.768246 0.001958 -0.003088 0.000946 + 6 Cl 0.837771 -2.180789 0.949575 0.001353 -0.007298 0.001183 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.00 | 0.01 | ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65122667337721 - neb: sum0a,sum0b,sum0,sum0_old= 2.4984858511895667E-002 710.12682061559269 710.12682061559269 2.4984858511895667E-002 1 F 5.0000000000000010E-002 - neb: sum,sum0,sum0_old= 0.22270503022088445 710.12682061559269 2.4984858511895667E-002 - neb: ||,= 1.5806599416666338E-002 0.22270503022088445 - neb: taking fixed point step, running internal beads - neb: running bead 2 + string: finished bead 1 energy= -595.651157 + string: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46648747 1.03916159 -0.65786925 2.000 + 2 0.24347972 4.60798955 1.68057410 1.720 + 3 0.03217427 2.04990467 0.43384610 1.300 + 4 0.51927524 0.95474190 -2.33819894 1.300 + 5 -2.25849869 0.61477389 -0.47979948 1.300 + 6 0.52892814 -1.50759795 0.63662597 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 2, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 94 + molecular surface = 90.446 angstrom**2 + molecular volume = 56.090 angstrom**3 + G(cav/disp) = 1.312 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -55020,31 +50640,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28994717 2.21613804 -0.07146289 2.000 - 2 -0.48862100 4.96643947 0.28162814 1.720 - 3 0.73839903 1.82295856 1.57295676 1.300 - 4 0.74046854 1.68032495 -1.75903438 1.300 - 5 -2.10670523 1.27197923 -0.08451669 1.300 - 6 0.52866236 -3.48958882 0.15801003 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 175 ) 175 - 2 ( 24, 361 ) 361 - 3 ( 9, 134 ) 134 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.271 angstrom**2 - molecular volume = 55.740 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -55080,7 +50675,3184 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 123.3s + Forming initial guess at 105.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 105.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -594.8079961276 2.33D+00 5.85D-01 105.8 + 2 -595.3000760822 1.47D+00 5.89D-01 105.9 + 3 -595.4198950730 1.37D+00 5.20D-01 106.0 + 4 -595.4600668075 2.99D-01 1.06D-01 106.2 + 5 -595.4658264372 1.57D-01 6.37D-02 106.2 + 6 -595.4664514248 7.84D-03 2.55D-03 106.3 + 7 -595.4664598705 4.57D-04 3.13D-04 106.5 + 8 -595.4664599114 6.71D-05 4.83D-05 106.7 + 9 -595.4664599139 1.04D-05 7.48D-06 106.9 + 10 -595.4664599106 1.63D-06 1.16D-06 107.0 + 11 -595.4664599147 2.57D-07 1.75D-07 107.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.4664599147 + (electrostatic) solvation energy = 595.4664599147 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.466459914663 + One-electron energy = -1044.756770030681 + Two-electron energy = 340.158143663547 + Nuclear repulsion energy = 102.253939226309 + COSMO energy = 6.878227226163 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0588 + 2 -25.8031 + 3 -11.1130 + 4 -10.4634 + 5 -7.9280 + 6 -7.9223 + 7 -7.9222 + 8 -1.2475 + 9 -1.1993 + 10 -0.8859 + 11 -0.6669 + 12 -0.6561 + 13 -0.5189 + 14 -0.4216 + 15 -0.4125 + 16 -0.3452 + 17 -0.3442 + 18 -0.3114 + 19 0.2987 + 20 0.3339 + 21 0.3714 + 22 0.5553 + 23 0.7652 + 24 0.8200 + 25 0.8295 + 26 0.8511 + 27 0.9227 + 28 0.9781 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.247468D+00 + MO Center= 1.1D-01, 2.2D+00, 7.9D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.773078 2 F s 10 -0.238032 2 F s + 11 0.216135 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.199322D+00 + MO Center= 5.3D-02, 2.2D-02, 1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.461377 1 C s 30 0.432012 6 Cl s + 26 -0.341642 6 Cl s 34 0.248723 6 Cl s + 15 -0.245731 2 F s + + Vector 10 Occ=2.000000D+00 E=-8.859267D-01 + MO Center= -1.5D-02, 1.7D-02, 1.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572756 1 C s 34 -0.479760 6 Cl s + 30 -0.381218 6 Cl s 26 0.306486 6 Cl s + 1 -0.167310 1 C s 2 0.158252 1 C s + 19 0.157666 3 H s + + Vector 11 Occ=2.000000D+00 E=-6.669208D-01 + MO Center= -2.1D-01, 4.8D-01, -1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.246327 1 C pz 4 0.227275 1 C py + 19 0.225070 3 H s 9 0.199146 1 C pz + 3 0.197911 1 C px 8 0.185445 1 C py + 23 -0.157402 5 H s 33 0.154090 6 Cl pz + 7 0.150698 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.561268D-01 + MO Center= -1.5D-01, 3.0D-01, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.279623 1 C px 5 -0.228978 1 C pz + 7 0.222023 1 C px 21 0.220670 4 H s + 9 -0.190334 1 C pz 23 -0.179892 5 H s + 31 0.173291 6 Cl px + + Vector 13 Occ=2.000000D+00 E=-5.189285D-01 + MO Center= 7.1D-02, -2.5D-01, 7.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.447456 6 Cl py 34 -0.261310 6 Cl s + 36 0.254108 6 Cl py 4 -0.240643 1 C py + 28 -0.206980 6 Cl py 8 -0.196680 1 C py + 33 -0.176983 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.216372D-01 + MO Center= 2.2D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.465386 6 Cl pz 37 0.432215 6 Cl pz + 32 0.248120 6 Cl py 36 0.242322 6 Cl py + 29 -0.214109 6 Cl pz 31 0.175979 6 Cl px + 35 0.162231 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.124532D-01 + MO Center= 1.8D-01, -5.9D-01, 2.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.514857 6 Cl px 35 0.492290 6 Cl px + 27 -0.236767 6 Cl px 33 -0.229743 6 Cl pz + 37 -0.220511 6 Cl pz 3 -0.159610 1 C px + + Vector 16 Occ=2.000000D+00 E=-3.451541D-01 + MO Center= 1.3D-01, 2.4D+00, 8.8D-01, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.538447 2 F px 12 0.424464 2 F px + 18 -0.327403 2 F pz 14 -0.258321 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.441668D-01 + MO Center= 1.3D-01, 2.4D+00, 8.8D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.451209 2 F pz 14 0.350951 2 F pz + 16 0.342843 2 F px 17 -0.293639 2 F py + 12 0.269754 2 F px 13 -0.242241 2 F py + 20 0.235257 3 H s 6 -0.155461 1 C s + + Vector 18 Occ=2.000000D+00 E=-3.113655D-01 + MO Center= 1.1D-01, 2.0D+00, 7.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.487330 2 F py 13 0.399112 2 F py + 6 0.386722 1 C s 20 -0.316249 3 H s + 18 0.295921 2 F pz 14 0.240727 2 F pz + 9 0.204424 1 C pz 4 0.160243 1 C py + 36 -0.159077 6 Cl py 8 0.157854 1 C py + + Vector 19 Occ=0.000000D+00 E= 2.986703D-01 + MO Center= -7.0D-02, -1.1D-01, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.348428 1 C s 34 -1.242319 6 Cl s + 8 -1.091221 1 C py 36 -1.078922 6 Cl py + 24 -0.736645 5 H s 22 -0.731653 4 H s + 37 0.608839 6 Cl pz 35 0.429056 6 Cl px + 4 -0.246727 1 C py 7 0.212456 1 C px + + Vector 20 Occ=0.000000D+00 E= 3.338884D-01 + MO Center= -1.9D-01, 3.6D-01, -6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.385898 4 H s 6 -1.159296 1 C s + 24 1.047473 5 H s 9 0.952334 1 C pz + 36 -0.556561 6 Cl py 34 -0.455293 6 Cl s + 8 -0.440878 1 C py 7 0.432309 1 C px + 30 -0.279932 6 Cl s 5 0.199967 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.713674D-01 + MO Center= -6.5D-01, 3.3D-01, -6.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.003815 5 H s 22 -1.572452 4 H s + 7 1.499290 1 C px 9 -0.857226 1 C pz + 6 -0.396467 1 C s 3 0.236492 1 C px + + Vector 22 Occ=0.000000D+00 E= 5.553118D-01 + MO Center= 9.9D-02, 6.6D-01, 2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.537915 3 H s 6 -2.347978 1 C s + 9 -1.535009 1 C pz 8 -1.264707 1 C py + 7 -0.801529 1 C px 34 0.668123 6 Cl s + 30 -0.611036 6 Cl s 24 -0.514549 5 H s + 15 -0.506109 2 F s 22 -0.401233 4 H s + + Vector 23 Occ=0.000000D+00 E= 7.652395D-01 + MO Center= 3.9D-01, -1.2D+00, 4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.400180 6 Cl s 30 -1.242979 6 Cl s + 32 0.785671 6 Cl py 36 -0.598930 6 Cl py + 8 0.567048 1 C py 20 -0.544496 3 H s + 6 0.498358 1 C s 31 -0.282255 6 Cl px + 26 0.279183 6 Cl s 33 -0.272896 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.199789D-01 + MO Center= 1.3D-01, -7.9D-01, 1.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.137637 6 Cl pz 33 -1.027067 6 Cl pz + 34 -0.857989 6 Cl s 30 0.597686 6 Cl s + 35 0.532131 6 Cl px 31 -0.433306 6 Cl px + 22 0.312505 4 H s 24 0.303654 5 H s + 29 0.287931 6 Cl pz 32 -0.250405 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.294631D-01 + MO Center= 3.1D-01, -8.3D-01, 3.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.122372 6 Cl px 31 1.089678 6 Cl px + 37 0.573597 6 Cl pz 33 -0.532148 6 Cl pz + 27 -0.308701 6 Cl px 24 -0.304945 5 H s + 22 0.232041 4 H s 32 0.217117 6 Cl py + 36 -0.205351 6 Cl py 29 0.150307 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.511079D-01 + MO Center= -3.0D-01, 1.2D-01, -3.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.387296 6 Cl s 20 -1.148105 3 H s + 30 -0.989160 6 Cl s 8 0.898438 1 C py + 36 0.823517 6 Cl py 9 0.782978 1 C pz + 7 0.686327 1 C px 32 -0.522467 6 Cl py + 35 -0.490548 6 Cl px 23 0.428911 5 H s + + Vector 27 Occ=0.000000D+00 E= 9.226825D-01 + MO Center= 2.2D-01, 5.4D-01, 2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.643801 3 H s 34 -1.237081 6 Cl s + 36 -1.057233 6 Cl py 30 0.845344 6 Cl s + 32 0.493788 6 Cl py 4 -0.443160 1 C py + 7 0.445263 1 C px 19 -0.403681 3 H s + 6 -0.375028 1 C s 15 -0.361145 2 F s + + Vector 28 Occ=0.000000D+00 E= 9.781415D-01 + MO Center= -2.1D-01, 6.8D-01, -1.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.321408 1 C px 9 -1.284294 1 C pz + 21 -0.603447 4 H s 5 0.549060 1 C pz + 3 -0.480282 1 C px 24 0.439511 5 H s + 23 0.422075 5 H s 22 -0.362933 4 H s + 37 0.244309 6 Cl pz 35 -0.210710 6 Cl px + + + center of mass + -------------- + x = 0.22906670 y = 0.73840569 z = 0.63621679 + + moments of inertia (a.u.) + ------------------ + 514.788969697590 24.888907579931 -13.059632784954 + 24.888907579931 66.344153251532 -71.297343795230 + -13.059632784954 -71.297343795230 479.073089260064 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.97 1.99 0.39 1.84 1.26 1.48 + 2 F 9 9.83 1.98 0.42 2.48 1.56 3.38 + 3 H 1 0.59 0.56 0.03 + 4 H 1 0.77 0.50 0.27 + 5 H 1 0.76 0.52 0.23 + 6 Cl 17 17.09 2.00 1.96 5.91 1.11 3.11 0.86 2.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.536420 0.000000 6.677122 + 1 0 1 0 -3.129611 0.000000 25.697131 + 1 0 0 1 -1.836020 0.000000 19.616441 + + 2 2 0 0 -19.109845 0.000000 11.966708 + 2 1 1 0 -0.411509 0.000000 -7.193692 + 2 1 0 1 -0.963424 0.000000 11.131814 + 2 0 2 0 -39.026279 0.000000 241.711315 + 2 0 1 1 -6.121040 0.000000 47.640622 + 2 0 0 2 -21.842853 0.000000 40.791294 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.466487 1.039162 -0.657869 0.088615 0.163188 0.280226 + 2 F 0.243480 4.607990 1.680574 -0.007487 -0.045350 -0.029460 + 3 H 0.032174 2.049905 0.433846 -0.102499 -0.284135 -0.223538 + 4 H 0.519275 0.954742 -2.338199 0.008925 -0.031500 0.047443 + 5 H -2.258499 0.614774 -0.479799 0.106067 -0.024355 0.031515 + 6 Cl 0.528928 -1.507598 0.636626 -0.093621 0.222152 -0.106185 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 2 energy= -595.466460 + string: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47596039 1.07925498 -0.68478670 2.000 + 2 -0.14090355 3.56328676 1.04180075 1.720 + 3 0.02139873 1.65231829 0.27248546 1.300 + 4 0.53539008 0.94924269 -2.27063233 1.300 + 5 -2.05485479 0.65905277 -0.18057890 1.300 + 6 0.22647891 -0.84184152 0.33195941 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 15, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 9, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 81 + molecular surface = 81.307 angstrom**2 + molecular volume = 50.694 angstrom**3 + G(cav/disp) = 1.267 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 107.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 107.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -593.2760557120 3.18D+00 9.14D-01 107.4 + 2 -594.1040117056 1.80D+00 6.47D-01 107.5 + 3 -594.2395711358 1.19D+00 5.23D-01 107.6 + 4 -594.2787783636 7.14D-01 3.32D-01 107.7 + 5 -594.2889061690 4.45D-01 2.26D-01 107.8 + 6 -594.2907720648 3.21D-02 1.41D-02 107.8 + 7 -594.2909687885 1.61D-03 6.00D-04 108.0 + 8 -594.2909693048 1.65D-04 3.80D-05 108.2 + 9 -594.2909693113 2.02D-05 4.80D-06 108.4 + 10 -594.2909693072 2.54D-06 7.12D-07 108.5 + 11 -594.2909693121 3.48D-07 1.15D-07 108.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -594.2909693121 + (electrostatic) solvation energy = 594.2909693121 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -594.290969312145 + One-electron energy = -1111.028417987054 + Two-electron energy = 372.873367489455 + Nuclear repulsion energy = 136.438105927062 + COSMO energy = 7.425975258393 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0484 + 2 -25.8228 + 3 -11.0414 + 4 -10.4814 + 5 -7.9489 + 6 -7.9338 + 7 -7.9331 + 8 -1.4961 + 9 -1.3140 + 10 -0.8503 + 11 -0.7919 + 12 -0.7568 + 13 -0.5573 + 14 -0.3995 + 15 -0.3944 + 16 -0.3825 + 17 -0.3207 + 18 -0.1674 + 19 0.3274 + 20 0.3676 + 21 0.4435 + 22 0.5791 + 23 0.7100 + 24 0.7528 + 25 0.8307 + 26 0.8434 + 27 0.8909 + 28 1.1065 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.496063D+00 + MO Center= -7.9D-02, 4.9D-01, 7.2D-02, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.347689 6 Cl s 6 0.322684 1 C s + 15 0.281926 2 F s 26 -0.278117 6 Cl s + 1 -0.177641 1 C s 2 0.168117 1 C s + 32 0.165595 6 Cl py 19 0.157566 3 H s + + Vector 9 Occ=2.000000D+00 E=-1.314003D+00 + MO Center= -8.0D-02, 1.3D+00, 3.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.693553 2 F s 30 -0.254756 6 Cl s + 6 -0.231890 1 C s 10 -0.216619 2 F s + 26 0.201204 6 Cl s 11 0.198700 2 F s + + Vector 10 Occ=2.000000D+00 E=-8.503044D-01 + MO Center= -2.8D-02, 4.5D-01, 1.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.472395 6 Cl s 6 -0.380534 1 C s + 15 0.364460 2 F s 30 0.309974 6 Cl s + 19 -0.270833 3 H s 26 -0.248291 6 Cl s + 5 -0.202259 1 C pz 32 -0.183643 6 Cl py + 4 -0.180369 1 C py + + Vector 11 Occ=2.000000D+00 E=-7.919123D-01 + MO Center= -2.8D-01, 2.6D-01, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.338927 1 C px 31 0.309149 6 Cl px + 23 -0.245803 5 H s 7 0.209257 1 C px + 34 0.159827 6 Cl s + + Vector 12 Occ=2.000000D+00 E=-7.567542D-01 + MO Center= 1.6D-02, 1.0D-01, -2.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.510253 6 Cl s 6 0.481010 1 C s + 33 -0.288836 6 Cl pz 30 -0.245845 6 Cl s + 5 -0.233877 1 C pz 21 0.197660 4 H s + 26 0.197078 6 Cl s + + Vector 13 Occ=2.000000D+00 E=-5.573348D-01 + MO Center= -8.2D-02, 4.1D-01, -1.0D-03, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.409150 6 Cl py 34 -0.370050 6 Cl s + 4 -0.283098 1 C py 18 0.195292 2 F pz + 28 -0.194975 6 Cl py 8 -0.187833 1 C py + 14 0.171533 2 F pz 17 0.164669 2 F py + 5 0.158765 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.995208D-01 + MO Center= -3.6D-02, 1.1D+00, 3.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.416245 2 F px 12 0.339494 2 F px + 31 -0.275786 6 Cl px 35 -0.263539 6 Cl px + 20 0.246927 3 H s 18 -0.242502 2 F pz + 33 -0.202982 6 Cl pz 22 -0.194574 4 H s + 6 -0.191230 1 C s 14 -0.191418 2 F pz + + Vector 15 Occ=2.000000D+00 E=-3.944441D-01 + MO Center= 3.0D-02, 6.5D-01, 2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.427984 6 Cl pz 37 0.397581 6 Cl pz + 16 0.324174 2 F px 12 0.265506 2 F px + 9 -0.249073 1 C pz 17 0.249101 2 F py + 13 0.194515 2 F py 29 -0.192387 6 Cl pz + 20 0.173687 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.825490D-01 + MO Center= -7.1D-02, 1.8D+00, 4.8D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.605546 3 H s 18 0.441973 2 F pz + 6 -0.393160 1 C s 14 0.363756 2 F pz + 17 -0.361518 2 F py 13 -0.290925 2 F py + 8 -0.238527 1 C py 16 0.155028 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.207412D-01 + MO Center= -5.7D-02, 1.4D-01, 9.4D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.552967 6 Cl px 31 0.456597 6 Cl px + 24 0.318217 5 H s 16 0.266570 2 F px + 3 -0.239415 1 C px 22 -0.214000 4 H s + 12 0.206416 2 F px 27 -0.205899 6 Cl px + 20 0.204562 3 H s 23 0.204119 5 H s + + Vector 18 Occ=2.000000D+00 E=-1.674098D-01 + MO Center= -4.4D-02, 9.6D-01, 2.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.484744 6 Cl py 17 -0.443471 2 F py + 6 -0.427671 1 C s 18 -0.344440 2 F pz + 9 -0.306039 1 C pz 13 -0.305946 2 F py + 4 -0.300569 1 C py 15 0.263990 2 F s + 34 0.263426 6 Cl s 32 0.252370 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 3.273529D-01 + MO Center= -1.6D-01, 1.5D-01, -5.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.112620 1 C s 34 -1.334969 6 Cl s + 22 -1.273092 4 H s 24 -1.215232 5 H s + 36 -0.792284 6 Cl py 8 -0.697595 1 C py + 37 0.653278 6 Cl pz 9 -0.376305 1 C pz + 35 0.291276 6 Cl px 30 0.198109 6 Cl s + + Vector 20 Occ=0.000000D+00 E= 3.676040D-01 + MO Center= -4.6D-01, 2.4D-01, -6.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.090164 5 H s 22 1.938117 4 H s + 9 1.407032 1 C pz 7 -1.376038 1 C px + 6 1.023936 1 C s 34 -0.515927 6 Cl s + 36 -0.377079 6 Cl py 20 -0.353193 3 H s + 8 -0.322258 1 C py 35 0.300500 6 Cl px + + Vector 21 Occ=0.000000D+00 E= 4.435161D-01 + MO Center= -9.2D-02, -1.8D-01, 7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -3.178004 6 Cl s 6 2.925151 1 C s + 36 -2.004324 6 Cl py 24 1.373873 5 H s + 7 1.276918 1 C px 20 -1.155377 3 H s + 8 -1.146245 1 C py 9 1.144029 1 C pz + 37 1.134125 6 Cl pz 35 0.763059 6 Cl px + + Vector 22 Occ=0.000000D+00 E= 5.790572D-01 + MO Center= 4.6D-02, 2.5D-01, 6.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 5.889847 3 H s 6 -3.398167 1 C s + 8 -1.711792 1 C py 9 -1.718002 1 C pz + 36 -1.026188 6 Cl py 7 -0.915676 1 C px + 34 -0.911813 6 Cl s 15 -0.657211 2 F s + 30 -0.436694 6 Cl s 37 0.304527 6 Cl pz + + Vector 23 Occ=0.000000D+00 E= 7.099965D-01 + MO Center= -3.6D-01, 7.6D-01, -6.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.559108 1 C s 8 -1.054762 1 C py + 30 -0.969077 6 Cl s 20 -0.934488 3 H s + 24 -0.708358 5 H s 9 0.601402 1 C pz + 22 -0.602645 4 H s 36 0.538835 6 Cl py + 32 -0.481269 6 Cl py 7 0.407626 1 C px + + Vector 24 Occ=0.000000D+00 E= 7.528425D-01 + MO Center= 4.2D-02, 2.8D-01, -1.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.589080 6 Cl px 20 -0.551162 3 H s + 8 -0.533490 1 C py 7 -0.507120 1 C px + 33 0.451256 6 Cl pz 9 -0.446343 1 C pz + 15 0.448018 2 F s 19 0.383842 3 H s + 35 -0.378819 6 Cl px 30 0.323934 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.307246D-01 + MO Center= 2.1D-01, -5.4D-01, -3.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.243079 6 Cl pz 33 -0.880210 6 Cl pz + 34 -0.652297 6 Cl s 22 0.647638 4 H s + 8 -0.624816 1 C py 32 -0.612692 6 Cl py + 36 0.514166 6 Cl py 31 0.438507 6 Cl px + 35 -0.369183 6 Cl px 30 0.276819 6 Cl s + + Vector 26 Occ=0.000000D+00 E= 8.433719D-01 + MO Center= -3.1D-01, -4.7D-01, 1.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.330482 6 Cl px 34 -1.200258 6 Cl s + 24 1.024491 5 H s 31 -0.872504 6 Cl px + 8 -0.725607 1 C py 30 0.588377 6 Cl s + 32 -0.534628 6 Cl py 9 -0.482441 1 C pz + 36 0.312614 6 Cl py 19 0.247124 3 H s + + Vector 27 Occ=0.000000D+00 E= 8.908727D-01 + MO Center= 4.0D-01, 4.0D-02, 4.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 4.404061 3 H s 34 -3.856997 6 Cl s + 30 1.513537 6 Cl s 36 -1.338521 6 Cl py + 8 -1.324741 1 C py 6 -1.186394 1 C s + 15 -0.737118 2 F s 33 0.455812 6 Cl pz + 31 0.353588 6 Cl px 32 -0.335706 6 Cl py + + Vector 28 Occ=0.000000D+00 E= 1.106506D+00 + MO Center= -2.1D-01, 8.0D-01, -1.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.067947 1 C px 9 -1.925046 1 C pz + 24 1.262085 5 H s 22 -1.097734 4 H s + 3 -0.548082 1 C px 5 0.520215 1 C pz + 21 -0.521763 4 H s 23 0.401575 5 H s + 20 -0.343107 3 H s 15 0.341199 2 F s + + + center of mass + -------------- + x = -0.02867846 y = 0.78989901 z = 0.30420860 + + moments of inertia (a.u.) + ------------------ + 270.053777582464 21.624217285831 -3.507905366888 + 21.624217285831 38.397128252614 -33.469015538475 + -3.507905366888 -33.469015538475 250.411390865417 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.79 1.99 0.44 2.38 0.95 1.03 + 2 F 9 9.72 1.99 0.43 2.51 1.55 3.25 + 3 H 1 0.73 0.69 0.04 + 4 H 1 0.84 0.51 0.33 + 5 H 1 0.88 0.58 0.29 + 6 Cl 17 17.03 2.00 1.96 5.91 1.12 3.25 0.92 1.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.122442 0.000000 -1.771819 + 1 0 1 0 -2.123224 0.000000 27.494419 + 1 0 0 1 -1.035566 0.000000 8.732071 + + 2 2 0 0 -18.985099 0.000000 6.919419 + 2 1 1 0 0.981020 0.000000 -11.652708 + 2 1 0 1 -0.715322 0.000000 1.073758 + 2 0 2 0 -30.707016 0.000000 137.375280 + 2 0 1 1 -2.222239 0.000000 22.400824 + 2 0 0 2 -20.286271 0.000000 19.717714 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.475960 1.079255 -0.684787 0.717176 -0.052887 1.525565 + 2 F -0.140904 3.563287 1.041801 -0.022758 -0.458113 -0.274143 + 3 H 0.021399 1.652318 0.272485 -0.467588 -0.663220 -0.773739 + 4 H 0.535390 0.949243 -2.270632 0.017024 -0.092095 0.105395 + 5 H -2.054855 0.659053 -0.180579 0.273043 -0.105169 0.052393 + 6 Cl 0.226479 -0.841842 0.331959 -0.516897 1.371483 -0.635470 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 3 energy= -594.290969 + string: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49549098 1.12608637 -0.72131418 2.000 + 2 -0.53720744 2.52081740 0.48193194 1.720 + 3 0.03793876 1.34568609 0.14428990 1.300 + 4 0.54689925 0.94371727 -2.21699342 1.300 + 5 -1.80884125 0.72665465 0.12451660 1.300 + 6 -0.06752106 -0.17622796 0.06678889 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 17, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 7, 0 ) 0 + 6 ( 21, 0 ) 0 + number of -cosmo- surface points = 73 + molecular surface = 69.634 angstrom**2 + molecular volume = 44.089 angstrom**3 + G(cav/disp) = 1.208 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 108.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 108.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -586.5777028446 5.99D+00 1.32D+00 108.9 + 2 -588.8042783234 2.72D+00 6.71D-01 109.0 + 3 -589.0674959113 1.24D+00 4.94D-01 109.1 + 4 -589.2780696732 1.73D+00 4.73D-01 109.2 + 5 -589.3707671881 4.89D-01 1.45D-01 109.3 + 6 -589.3912308286 1.57D-01 3.36D-02 109.4 + 7 -589.3926148696 2.04D-02 1.69D-02 109.5 + 8 -589.3945561147 1.08D-01 2.93D-02 109.7 + 9 -589.3968471915 3.84D-02 2.54D-02 109.9 + 10 -589.4006601459 4.40D-02 1.05D-02 110.1 + 11 -589.4009389064 7.13D-03 3.02D-03 110.2 + 12 -589.4009726142 1.70D-03 7.07D-04 110.5 + 13 -589.4009735237 1.89D-04 7.25D-05 110.8 + 14 -589.4009735381 8.63D-05 4.07D-05 111.1 + 15 -589.4009735444 2.11D-05 6.83D-06 111.5 + 16 -589.4009735424 9.28D-06 3.93D-06 111.7 + 17 -589.4009735423 2.09D-06 8.52D-07 111.9 + 18 -589.4009735411 9.54D-07 4.31D-07 112.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -589.4009735411 + (electrostatic) solvation energy = 589.4009735411 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -589.400973541148 + One-electron energy = -1224.219057463220 + Two-electron energy = 423.699005237718 + Nuclear repulsion energy = 202.766141203331 + COSMO energy = 8.352937481023 + + Time for solution = 3.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.2220 + 2 -26.3281 + 3 -11.6792 + 4 -10.7830 + 5 -8.2589 + 6 -8.1899 + 7 -8.1847 + 8 -2.6104 + 9 -1.6175 + 10 -1.4266 + 11 -1.2222 + 12 -1.0666 + 13 -0.7802 + 14 -0.7417 + 15 -0.6052 + 16 -0.4299 + 17 -0.2293 + 18 -0.0351 + 19 0.2585 + 20 0.4016 + 21 0.4319 + 22 0.5261 + 23 0.5320 + 24 0.6810 + 25 0.8377 + 26 0.8922 + 27 0.9576 + 28 1.0638 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.617478D+00 + MO Center= -2.0D-01, 6.1D-01, -1.2D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.598791 2 F s 26 0.395940 6 Cl s + 4 0.355956 1 C py 6 -0.338984 1 C s + 30 -0.313192 6 Cl s 34 -0.193896 6 Cl s + 20 0.178165 3 H s 10 -0.157982 2 F s + + Vector 10 Occ=2.000000D+00 E=-1.426630D+00 + MO Center= -4.4D-01, 6.2D-01, -5.6D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.414154 1 C px 19 0.361496 3 H s + 15 -0.307129 2 F s 6 0.294963 1 C s + 31 0.248009 6 Cl px 12 0.231528 2 F px + 23 -0.217958 5 H s 30 -0.201927 6 Cl s + 24 -0.157798 5 H s 16 0.156900 2 F px + + Vector 11 Occ=2.000000D+00 E=-1.222174D+00 + MO Center= -1.2D-01, 8.0D-01, -3.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.472810 2 F s 5 -0.311500 1 C pz + 19 -0.278665 3 H s 13 0.245262 2 F py + 33 -0.238105 6 Cl pz 6 0.208545 1 C s + 30 0.168071 6 Cl s + + Vector 12 Occ=2.000000D+00 E=-1.066625D+00 + MO Center= -2.2D-01, 1.2D+00, 3.1D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.651259 1 C s 34 -0.474640 6 Cl s + 14 -0.428795 2 F pz 15 -0.404034 2 F s + 18 -0.343111 2 F pz 4 0.239199 1 C py + 2 0.200950 1 C s 20 -0.172865 3 H s + + Vector 13 Occ=2.000000D+00 E=-7.801891D-01 + MO Center= -2.7D-01, 9.0D-01, 1.4D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.432633 2 F px 12 0.403621 2 F px + 6 -0.372894 1 C s 20 0.266552 3 H s + 31 -0.247840 6 Cl px 34 0.227877 6 Cl s + 18 -0.218131 2 F pz 17 0.216789 2 F py + 30 0.212076 6 Cl s 13 0.198053 2 F py + + Vector 14 Occ=2.000000D+00 E=-7.416789D-01 + MO Center= 8.0D-02, 7.3D-02, 2.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.946495 6 Cl s 30 0.415018 6 Cl s + 6 -0.400364 1 C s 31 0.263698 6 Cl px + 33 0.246849 6 Cl pz 16 -0.245219 2 F px + 12 -0.240444 2 F px 4 0.237224 1 C py + 26 -0.229650 6 Cl s 20 -0.227551 3 H s + + Vector 15 Occ=2.000000D+00 E=-6.052172D-01 + MO Center= -2.1D-01, 7.3D-01, -1.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.450838 2 F py 13 0.373500 2 F py + 32 0.361775 6 Cl py 5 0.356284 1 C pz + 4 -0.280732 1 C py 6 0.271490 1 C s + 9 0.252020 1 C pz 34 -0.246797 6 Cl s + 28 -0.219671 6 Cl py 20 -0.184648 3 H s + + Vector 16 Occ=2.000000D+00 E=-4.299148D-01 + MO Center= -6.9D-02, 9.0D-02, -2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.522429 6 Cl pz 37 0.444242 6 Cl pz + 32 0.360051 6 Cl py 6 0.293561 1 C s + 15 -0.294455 2 F s 24 0.244550 5 H s + 36 0.243745 6 Cl py 5 -0.228211 1 C pz + 29 -0.223949 6 Cl pz 34 -0.204985 6 Cl s + + Vector 17 Occ=2.000000D+00 E=-2.292533D-01 + MO Center= -8.0D-02, 3.3D-02, 3.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.834970 6 Cl px 7 -0.626306 1 C px + 20 0.602733 3 H s 3 -0.494115 1 C px + 6 -0.482820 1 C s 31 0.452299 6 Cl px + 36 0.309179 6 Cl py 16 0.199632 2 F px + 32 0.175655 6 Cl py 37 -0.175894 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-3.506668D-02 + MO Center= -1.1D+00, 3.3D-01, 1.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.786749 5 H s 6 -1.658791 1 C s + 7 0.826775 1 C px 34 -0.561383 6 Cl s + 37 -0.548076 6 Cl pz 35 0.352306 6 Cl px + 20 0.339794 3 H s 8 0.331253 1 C py + 36 -0.257109 6 Cl py 23 0.249544 5 H s + + Vector 19 Occ=0.000000D+00 E= 2.584906D-01 + MO Center= 3.5D-01, 3.2D-01, -1.2D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.103819 4 H s 9 1.337943 1 C pz + 24 -1.027075 5 H s 6 -0.822936 1 C s + 34 0.815552 6 Cl s 20 -0.698483 3 H s + 7 -0.683726 1 C px 37 -0.480668 6 Cl pz + 8 0.410347 1 C py 5 0.305742 1 C pz + + Vector 20 Occ=0.000000D+00 E= 4.016168D-01 + MO Center= -5.1D-01, 4.6D-01, -6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.698350 1 C s 20 -6.029435 3 H s + 9 2.149938 1 C pz 7 1.630124 1 C px + 34 -1.421610 6 Cl s 37 0.930743 6 Cl pz + 35 0.660065 6 Cl px 8 -0.562147 1 C py + 30 -0.471731 6 Cl s 19 -0.424308 3 H s + + Vector 21 Occ=0.000000D+00 E= 4.318657D-01 + MO Center= 1.6D-01, -6.0D-01, 3.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 7.935945 6 Cl s 6 -6.048608 1 C s + 36 3.742210 6 Cl py 37 -1.694028 6 Cl pz + 35 -1.398180 6 Cl px 20 -1.373229 3 H s + 24 -1.275058 5 H s 8 1.213941 1 C py + 9 -0.582831 1 C pz 22 -0.515369 4 H s + + Vector 22 Occ=0.000000D+00 E= 5.261005D-01 + MO Center= -1.5D-01, 7.3D-01, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.324765 1 C py 15 -1.303357 2 F s + 20 1.176163 3 H s 6 1.100799 1 C s + 24 -0.966390 5 H s 37 -0.848557 6 Cl pz + 9 0.768198 1 C pz 22 -0.651079 4 H s + 36 -0.618629 6 Cl py 7 0.436082 1 C px + + Vector 23 Occ=0.000000D+00 E= 5.320026D-01 + MO Center= 2.4D-01, 6.4D-01, 3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 8.713127 3 H s 34 -7.163194 6 Cl s + 36 -2.696214 6 Cl py 8 -2.487770 1 C py + 6 -1.569200 1 C s 9 -1.309934 1 C pz + 37 1.279704 6 Cl pz 24 1.143504 5 H s + 18 -0.498284 2 F pz 35 0.487810 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 6.810375D-01 + MO Center= -2.8D-01, 4.7D-01, -4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 6.072724 6 Cl s 6 -4.395092 1 C s + 20 -3.111913 3 H s 8 2.440310 1 C py + 36 2.353291 6 Cl py 9 -1.127504 1 C pz + 33 -0.733988 6 Cl pz 30 0.693153 6 Cl s + 24 0.424749 5 H s 15 0.397025 2 F s + + Vector 25 Occ=0.000000D+00 E= 8.377111D-01 + MO Center= 5.5D-01, -9.3D-03, -2.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 7.134000 6 Cl s 20 -3.666030 3 H s + 6 -3.114468 1 C s 36 2.292797 6 Cl py + 22 -1.839155 4 H s 9 -1.553164 1 C pz + 8 1.525191 1 C py 37 -1.111624 6 Cl pz + 31 -1.094517 6 Cl px 35 0.863843 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.921825D-01 + MO Center= -4.5D-01, -5.3D-02, 2.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 8.468912 6 Cl s 20 -5.026752 3 H s + 6 -2.361039 1 C s 8 2.253202 1 C py + 36 1.991511 6 Cl py 35 -1.589564 6 Cl px + 7 1.325173 1 C px 22 -1.061299 4 H s + 32 0.890886 6 Cl py 30 -0.820182 6 Cl s + + Vector 27 Occ=0.000000D+00 E= 9.576102D-01 + MO Center= -3.0D-01, 4.7D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.035227 6 Cl s 9 3.965713 1 C pz + 24 -3.825740 5 H s 20 -3.477925 3 H s + 7 -2.599498 1 C px 22 2.437741 4 H s + 6 1.923858 1 C s 30 -1.231064 6 Cl s + 15 -1.043299 2 F s 8 0.990157 1 C py + + Vector 28 Occ=0.000000D+00 E= 1.063795D+00 + MO Center= -3.2D-01, 4.5D-01, 3.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.597840 1 C s 20 -2.585463 3 H s + 34 2.427676 6 Cl s 24 -1.650362 5 H s + 36 1.333538 6 Cl py 30 -1.076387 6 Cl s + 37 0.789806 6 Cl pz 5 0.734273 1 C pz + 17 0.734012 2 F py 4 0.698846 1 C py + + + center of mass + -------------- + x = -0.28622236 y = 0.84477592 z = 0.01264322 + + moments of inertia (a.u.) + ------------------ + 106.839515212067 16.078709622494 1.981252385317 + 16.078709622494 22.327955757821 -10.363133761245 + 1.981252385317 -10.363133761245 97.585160278279 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 4.95 2.01 0.62 3.23 -0.39 -0.52 + 2 F 9 8.91 1.99 0.47 2.73 1.52 2.20 + 3 H 1 1.21 0.97 0.24 + 4 H 1 0.60 0.46 0.14 + 5 H 1 3.36 0.62 2.73 + 6 Cl 17 16.98 2.00 1.97 5.93 1.08 3.13 1.22 1.65 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 2.920388 0.000000 -10.179674 + 1 0 1 0 0.345750 0.000000 29.464058 + 1 0 0 1 -1.293497 0.000000 -0.803273 + + 2 2 0 0 -30.049357 0.000000 7.720344 + 2 1 1 0 1.972613 0.000000 -16.080557 + 2 1 0 1 1.569559 0.000000 -1.694542 + 2 0 2 0 -19.928548 0.000000 68.556563 + 2 0 1 1 -0.335585 0.000000 4.052533 + 2 0 0 2 -18.593894 0.000000 10.239307 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.495491 1.126086 -0.721314 2.380493 -4.289908 5.734919 + 2 F -0.537207 2.520817 0.481932 0.375075 -2.599713 -1.024403 + 3 H 0.037939 1.345686 0.144290 -1.515656 -0.925741 -1.471352 + 4 H 0.546899 0.943717 -2.216993 0.029990 -0.160242 0.164706 + 5 H -1.808841 0.726655 0.124517 1.071366 0.051598 -0.081590 + 6 Cl -0.067521 -0.176228 0.066789 -2.341268 7.924005 -3.322280 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 4 energy= -589.400974 + string: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57359493 1.13494848 -0.76555926 2.000 + 2 -0.84665832 1.45807322 0.19518801 1.720 + 3 0.04323906 1.33808478 0.13448036 1.300 + 4 0.61709805 0.95896034 -2.09235988 1.300 + 5 -1.60206806 0.83789460 0.37707114 1.300 + 6 -0.39011469 0.39365452 -0.11994461 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 12, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 3, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 74 + molecular surface = 59.904 angstrom**2 + molecular volume = 38.855 angstrom**3 + G(cav/disp) = 1.160 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 112.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 112.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -556.3582618423 1.76D+01 4.91D+00 112.4 + Setting level-shift to 9.35 to force positive preconditioner + 2 -564.4393179431 5.97D+00 3.94D+00 112.5 + 3 -565.3853649691 2.26D+00 1.13D+00 112.6 + 4 -565.5947401331 1.01D+00 2.49D-01 112.7 + 5 -565.7060775988 1.07D+00 5.94D-01 112.8 + 6 -565.7457844762 6.95D-01 3.64D-01 112.9 + 7 -565.7702708882 6.31D-01 3.60D-01 113.0 + 8 -565.7956455905 6.07D-01 3.55D-01 113.1 + 9 -565.8024776439 9.70D-02 3.66D-02 113.2 + 10 -565.8032336227 1.36D-02 7.42D-03 113.4 + 11 -565.8033461359 8.18D-03 5.34D-03 113.5 + 12 -565.8034029773 2.03D-03 9.25D-04 113.7 + 13 -565.8034046391 7.45D-04 2.77D-04 114.0 + 14 -565.8034048674 3.71D-04 1.76D-04 114.2 + 15 -565.8034049505 8.86D-05 5.22D-05 114.5 + 16 -565.8034049566 3.58D-05 1.75D-05 114.8 + 17 -565.8034049566 1.71D-05 1.12D-05 115.0 + 18 -565.8034049562 5.87D-06 3.42D-06 115.3 + 19 -565.8034049616 2.44D-06 1.14D-06 115.5 + 20 -565.8034049536 1.12D-06 7.30D-07 115.6 + 21 -565.8034049497 4.09D-07 2.33D-07 115.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -565.8034049497 + (electrostatic) solvation energy = 565.8034049497 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -565.803404949749 + One-electron energy = -1442.355478692470 + Two-electron energy = 515.429115901972 + Nuclear repulsion energy = 352.732111800908 + COSMO energy = 8.390846039841 + + Time for solution = 3.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -105.6249 + 2 -27.8585 + 3 -14.6583 + 4 -12.1977 + 5 -9.8153 + 6 -9.6995 + 7 -9.5319 + 8 -3.7277 + 9 -3.3164 + 10 -2.5974 + 11 -1.8929 + 12 -1.5916 + 13 -1.0513 + 14 -0.8410 + 15 -0.6011 + 16 -0.4029 + 17 -0.2638 + 18 -0.0762 + 19 0.2650 + 20 0.3129 + 21 0.4187 + 22 0.4961 + 23 0.5301 + 24 0.6152 + 25 0.6677 + 26 0.9091 + 27 0.9963 + 28 1.1068 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-3.316413D+00 + MO Center= -5.2D-01, 6.3D-01, 2.6D-02, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.492264 3 H s 12 0.480590 2 F px + 23 -0.387011 5 H s 3 0.330470 1 C px + 34 -0.304730 6 Cl s 13 0.297846 2 F py + 6 0.272307 1 C s 30 -0.247655 6 Cl s + 27 -0.243925 6 Cl px 20 0.230589 3 H s + + Vector 10 Occ=2.000000D+00 E=-2.597396D+00 + MO Center= -4.2D-01, 7.0D-01, 9.8D-02, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.632136 6 Cl s 6 -1.347903 1 C s + 14 0.650585 2 F pz 15 0.513926 2 F s + 20 -0.363864 3 H s 36 0.338885 6 Cl py + 5 -0.332671 1 C pz 4 -0.320646 1 C py + 3 0.240606 1 C px 13 -0.218536 2 F py + + Vector 11 Occ=2.000000D+00 E=-1.892929D+00 + MO Center= -4.5D-01, 8.7D-01, -2.6D-02, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.544666 6 Cl s 6 -1.377132 1 C s + 15 0.725673 2 F s 13 0.654338 2 F py + 36 0.343668 6 Cl py 12 -0.287390 2 F px + 5 -0.268352 1 C pz 20 -0.236174 3 H s + 28 0.210989 6 Cl py 14 0.180810 2 F pz + + Vector 12 Occ=2.000000D+00 E=-1.591612D+00 + MO Center= -1.8D-01, 4.3D-01, -3.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.687669 6 Cl s 15 0.644777 2 F s + 30 -0.487295 6 Cl s 26 0.400137 6 Cl s + 20 0.288760 3 H s 2 -0.272710 1 C s + 24 0.238239 5 H s 1 0.218297 1 C s + 4 0.218043 1 C py 33 0.198103 6 Cl pz + + Vector 13 Occ=2.000000D+00 E=-1.051278D+00 + MO Center= -3.6D-01, 4.8D-01, -3.4D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.851450 6 Cl s 3 0.824770 1 C px + 12 -0.366932 2 F px 4 0.362242 1 C py + 6 0.361005 1 C s 16 -0.340402 2 F px + 20 0.326967 3 H s 23 0.321760 5 H s + 31 0.271455 6 Cl px 15 -0.246106 2 F s + + Vector 14 Occ=2.000000D+00 E=-8.410463D-01 + MO Center= -1.3D-01, -1.5D-03, 9.3D-02, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.587366 6 Cl s 33 0.405274 6 Cl pz + 15 -0.360703 2 F s 6 0.329776 1 C s + 32 -0.297337 6 Cl py 5 0.243060 1 C pz + 13 0.214564 2 F py 28 0.192388 6 Cl py + 36 -0.188143 6 Cl py 37 0.186209 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-6.011157D-01 + MO Center= -2.8D-01, 1.9D-01, 6.0D-02, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.925463 6 Cl px 3 -0.689807 1 C px + 34 0.458009 6 Cl s 6 -0.434233 1 C s + 24 -0.410529 5 H s 15 0.377475 2 F s + 35 0.343849 6 Cl px 23 -0.317363 5 H s + 32 0.313043 6 Cl py 7 -0.309077 1 C px + + Vector 16 Occ=2.000000D+00 E=-4.028530D-01 + MO Center= -2.4D-01, 5.8D-01, -4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.361590 6 Cl s 33 0.658357 6 Cl pz + 20 -0.585825 3 H s 37 0.483511 6 Cl pz + 24 -0.428948 5 H s 5 -0.406208 1 C pz + 9 -0.408094 1 C pz 8 0.403899 1 C py + 19 -0.366528 3 H s 4 0.343821 1 C py + + Vector 17 Occ=2.000000D+00 E=-2.638300D-01 + MO Center= 6.6D-02, 2.4D-01, -5.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.614201 6 Cl s 15 1.462974 2 F s + 6 -1.429358 1 C s 20 -0.856531 3 H s + 22 0.692818 4 H s 32 -0.594742 6 Cl py + 8 0.523557 1 C py 19 -0.500682 3 H s + 37 -0.361170 6 Cl pz 24 -0.333507 5 H s + + Vector 18 Occ=2.000000D+00 E=-7.621516D-02 + MO Center= -7.1D-02, 7.1D-01, -2.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.948795 3 H s 6 -2.720365 1 C s + 34 -2.649205 6 Cl s 24 1.843672 5 H s + 22 1.070013 4 H s 15 -0.765345 2 F s + 7 -0.609354 1 C px 37 -0.610037 6 Cl pz + 36 -0.559145 6 Cl py 19 0.236237 3 H s + + Vector 19 Occ=0.000000D+00 E= 2.650342D-01 + MO Center= -6.3D-01, 7.8D-01, -3.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -3.426221 6 Cl s 20 3.169296 3 H s + 24 -2.513035 5 H s 6 2.218902 1 C s + 35 -1.277788 6 Cl px 9 0.759770 1 C pz + 22 0.752263 4 H s 8 -0.724421 1 C py + 37 0.719798 6 Cl pz 36 -0.670416 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 3.129075D-01 + MO Center= -1.5D-01, 7.3D-01, -3.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.307011 1 C s 34 -3.668678 6 Cl s + 20 -2.992673 3 H s 37 1.959076 6 Cl pz + 8 -1.730382 1 C py 22 1.273166 4 H s + 9 0.808004 1 C pz 36 0.393524 6 Cl py + 24 0.348533 5 H s 15 -0.341278 2 F s + + Vector 21 Occ=0.000000D+00 E= 4.186512D-01 + MO Center= -2.4D-01, 1.8D-02, 2.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 17.493832 6 Cl s 20 -8.994520 3 H s + 6 -6.160205 1 C s 36 5.230596 6 Cl py + 24 -4.931364 5 H s 9 2.214867 1 C pz + 37 -1.767193 6 Cl pz 8 1.205271 1 C py + 35 -1.137950 6 Cl px 15 -1.004834 2 F s + + Vector 22 Occ=0.000000D+00 E= 4.960843D-01 + MO Center= -2.3D-01, -8.3D-02, -3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 27.467039 6 Cl s 6 -17.200590 1 C s + 36 7.572289 6 Cl py 20 -6.894734 3 H s + 24 -4.775265 5 H s 35 -3.042129 6 Cl px + 9 -2.929801 1 C pz 22 -2.057420 4 H s + 37 -1.626544 6 Cl pz 8 1.328041 1 C py + + Vector 23 Occ=0.000000D+00 E= 5.300933D-01 + MO Center= -4.7D-01, 2.8D-01, -4.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 10.782810 6 Cl s 20 -8.242788 3 H s + 36 3.466041 6 Cl py 6 -3.299426 1 C s + 7 1.633739 1 C px 8 1.573664 1 C py + 22 -1.331456 4 H s 24 0.844680 5 H s + 37 -0.780606 6 Cl pz 35 0.539518 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 6.151994D-01 + MO Center= -1.1D-02, 6.8D-02, 1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 6.085980 6 Cl s 6 -3.645931 1 C s + 36 2.351018 6 Cl py 20 -2.002446 3 H s + 35 1.998529 6 Cl px 7 -1.756234 1 C px + 9 -0.835915 1 C pz 31 -0.809987 6 Cl px + 24 -0.733573 5 H s 3 0.595816 1 C px + + Vector 25 Occ=0.000000D+00 E= 6.677201D-01 + MO Center= -1.7D-01, 5.2D-01, -3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.383051 5 H s 22 -2.002411 4 H s + 34 -2.001323 6 Cl s 37 -1.658824 6 Cl pz + 7 1.434246 1 C px 8 -1.148442 1 C py + 15 1.081983 2 F s 20 0.978275 3 H s + 30 -0.960061 6 Cl s 35 0.797980 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 9.091190D-01 + MO Center= -8.2D-02, 2.5D-01, -8.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 42.312296 6 Cl s 6 -18.432457 1 C s + 20 -18.496581 3 H s 36 9.913891 6 Cl py + 24 -7.045633 5 H s 8 3.605212 1 C py + 37 -2.736778 6 Cl pz 35 -2.292518 6 Cl px + 7 1.872987 1 C px 22 -1.731686 4 H s + + Vector 27 Occ=0.000000D+00 E= 9.962956D-01 + MO Center= -4.5D-01, 8.1D-01, -3.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.634509 1 C s 9 4.355055 1 C pz + 24 -3.609319 5 H s 34 -2.976071 6 Cl s + 22 2.011947 4 H s 7 -1.801000 1 C px + 30 -1.001574 6 Cl s 15 -0.853856 2 F s + 8 -0.835034 1 C py 19 -0.818342 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.106809D+00 + MO Center= 3.6D-03, 5.5D-01, -8.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.657015 1 C s 34 -13.964824 6 Cl s + 36 -3.135614 6 Cl py 15 -2.456744 2 F s + 20 1.877135 3 H s 37 1.777257 6 Cl pz + 8 -1.764004 1 C py 22 -1.231333 4 H s + 24 1.068251 5 H s 35 1.039702 6 Cl px + + + center of mass + -------------- + x = -0.54441020 y = 0.84425199 z = -0.16329666 + + moments of inertia (a.u.) + ------------------ + 26.525215873690 5.624199996731 4.271466099302 + 5.624199996731 16.407314841345 -1.318241574683 + 4.271466099302 -1.318241574683 20.944685137167 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 3.31 2.05 0.74 3.93 -3.18 -0.23 + 2 F 9 6.92 2.00 0.84 4.26 0.07 -0.25 + 3 H 1 3.57 1.24 2.33 + 4 H 1 2.18 0.39 1.80 + 5 H 1 2.28 1.00 1.29 + 6 Cl 17 17.74 2.00 1.95 5.96 1.23 3.54 1.70 1.35 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.167015 0.000000 -18.635175 + 1 0 1 0 -0.360518 0.000000 29.759417 + 1 0 0 1 1.914732 0.000000 -6.456530 + + 2 2 0 0 -22.580422 0.000000 13.962062 + 2 1 1 0 -1.856219 0.000000 -18.319844 + 2 1 0 1 2.758795 0.000000 0.053404 + 2 0 2 0 -20.065924 0.000000 32.908975 + 2 0 1 1 1.478338 0.000000 -4.965119 + 2 0 0 2 -26.401653 0.000000 8.642183 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.573595 1.134948 -0.765559 1.674983 -14.205033 29.800925 + 2 F -0.846658 1.458073 0.195188 13.599334 -26.166983 -17.961959 + 3 H 0.043239 1.338085 0.134480 -6.000465 -4.031816 -2.153743 + 4 H 0.617098 0.958960 -2.092360 -0.215034 -0.103336 0.438255 + 5 H -1.602068 0.837895 0.377071 3.838415 0.879266 -1.442723 + 6 Cl -0.390115 0.393655 -0.119945 -12.897233 43.627903 -8.680755 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 5 energy= -565.803405 + string: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57898671 1.05621768 -0.87411803 2.000 + 2 -0.25905100 0.89282507 0.66159710 1.720 + 3 -0.14577410 1.48609954 -0.01597406 1.300 + 4 0.61839778 0.96163444 -2.08097210 1.300 + 5 -1.53106319 0.95322193 0.45202747 1.300 + 6 -0.57749930 0.26078620 -0.26807633 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 13, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 4, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 75 + molecular surface = 61.476 angstrom**2 + molecular volume = 39.624 angstrom**3 + G(cav/disp) = 1.167 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 116.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 116.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -563.3341611803 1.32D+01 2.46D+00 116.0 + 2 -567.8528463477 2.94D+00 6.70D-01 116.1 + 3 -568.5807475853 1.83D+00 3.74D-01 116.2 + 4 -568.8751856361 1.21D+00 2.70D-01 116.3 + 5 -569.0300626834 6.32D-01 1.44D-01 116.5 + 6 -569.0556116297 3.64D-01 8.08D-02 116.6 + 7 -569.0630338927 2.67D-02 1.27D-02 116.7 + 8 -569.0633093849 3.96D-03 1.55D-03 116.8 + 9 -569.0633130803 8.55D-04 4.17D-04 117.0 + 10 -569.0633132483 2.06D-04 1.04D-04 117.3 + 11 -569.0633132566 5.29D-05 2.57D-05 117.5 + 12 -569.0633132593 1.42D-05 6.46D-06 117.7 + 13 -569.0633132630 3.89D-06 1.65D-06 117.9 + 14 -569.0633132575 1.09D-06 4.40D-07 118.1 + 15 -569.0633132675 3.09D-07 9.82D-08 118.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -569.0633132675 + (electrostatic) solvation energy = 569.0633132675 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -569.063313267533 + One-electron energy = -1416.457493224705 + Two-electron energy = 505.198232285527 + Nuclear repulsion energy = 334.079169004946 + COSMO energy = 8.116778666699 + + Time for solution = 2.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -105.6740 + 2 -27.3480 + 3 -14.0844 + 4 -12.1113 + 5 -9.9040 + 6 -9.7037 + 7 -9.5761 + 8 -3.6007 + 9 -2.5507 + 10 -2.2763 + 11 -1.5097 + 12 -1.4062 + 13 -1.2584 + 14 -0.6904 + 15 -0.6085 + 16 -0.3416 + 17 -0.2847 + 18 -0.1018 + 19 0.2892 + 20 0.3469 + 21 0.3615 + 22 0.4634 + 23 0.6219 + 24 0.6488 + 25 0.7424 + 26 0.7970 + 27 0.8999 + 28 1.0049 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-2.550656D+00 + MO Center= -3.7D-01, 4.5D-01, 2.6D-01, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.563714 1 C s 34 -0.563100 6 Cl s + 12 0.502503 2 F px 15 -0.398356 2 F s + 19 0.282266 3 H s 23 -0.265747 5 H s + 3 0.197664 1 C px 27 -0.195688 6 Cl px + 14 -0.186036 2 F pz 9 0.180739 1 C pz + + Vector 10 Occ=2.000000D+00 E=-2.276287D+00 + MO Center= -3.2D-02, 2.5D-01, 3.0D-01, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.619299 2 F s 34 -0.491485 6 Cl s + 13 -0.477403 2 F py 6 0.297991 1 C s + 26 -0.288406 6 Cl s 12 0.252322 2 F px + 5 -0.215453 1 C pz 17 -0.183650 2 F py + 11 0.161490 2 F s 27 -0.160315 6 Cl px + + Vector 11 Occ=2.000000D+00 E=-1.509737D+00 + MO Center= -1.5D-01, 4.1D-01, -5.4D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.525630 2 F s 34 -0.485131 6 Cl s + 30 -0.422668 6 Cl s 26 0.403995 6 Cl s + 14 0.342713 2 F pz 13 0.210867 2 F py + 2 -0.204646 1 C s 20 0.196448 3 H s + 1 0.174575 1 C s 33 0.162461 6 Cl pz + + Vector 12 Occ=2.000000D+00 E=-1.406231D+00 + MO Center= -1.5D-01, 4.5D-01, -9.2D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.902320 6 Cl s 15 0.489487 2 F s + 14 0.453142 2 F pz 13 0.379975 2 F py + 6 -0.371768 1 C s 33 -0.332906 6 Cl pz + 5 -0.329527 1 C pz 29 0.308320 6 Cl pz + 20 -0.286909 3 H s 36 0.222104 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-1.258436D+00 + MO Center= -4.2D-01, 4.8D-01, -2.6D-01, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.774951 1 C px 12 -0.450124 2 F px + 34 -0.428718 6 Cl s 16 -0.343008 2 F px + 6 0.322204 1 C s 31 0.219142 6 Cl px + 27 -0.184169 6 Cl px 30 -0.155474 6 Cl s + + Vector 14 Occ=2.000000D+00 E=-6.903884D-01 + MO Center= -3.0D-01, 3.4D-01, -3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.769450 6 Cl s 6 0.720886 1 C s + 32 0.495379 6 Cl py 4 0.326915 1 C py + 13 -0.291538 2 F py 17 -0.226796 2 F py + 26 0.226211 6 Cl s 30 -0.222872 6 Cl s + 2 0.182683 1 C s 22 0.162429 4 H s + + Vector 15 Occ=2.000000D+00 E=-6.085127D-01 + MO Center= -3.5D-01, 2.9D-01, -1.6D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.508558 2 F s 6 -1.115014 1 C s + 30 -0.980000 6 Cl s 4 -0.546187 1 C py + 33 -0.499933 6 Cl pz 5 -0.436792 1 C pz + 9 -0.383413 1 C pz 20 0.381045 3 H s + 11 0.346452 2 F s 14 -0.337756 2 F pz + + Vector 16 Occ=2.000000D+00 E=-3.416027D-01 + MO Center= -5.6D-01, 1.9D-01, -5.6D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.205028 6 Cl s 20 -1.503939 3 H s + 36 1.125270 6 Cl py 6 -0.959866 1 C s + 15 -0.788882 2 F s 7 0.752817 1 C px + 35 -0.694695 6 Cl px 3 0.588170 1 C px + 31 -0.520260 6 Cl px 32 0.507200 6 Cl py + + Vector 17 Occ=2.000000D+00 E=-2.846887D-01 + MO Center= -1.4D-01, 1.3D-01, -1.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.833113 6 Cl s 20 -2.071457 3 H s + 6 -1.534854 1 C s 35 1.041322 6 Cl px + 36 1.000623 6 Cl py 15 -0.900664 2 F s + 31 0.767592 6 Cl px 24 0.651724 5 H s + 19 -0.568785 3 H s 30 0.559149 6 Cl s + + Vector 18 Occ=2.000000D+00 E=-1.017712D-01 + MO Center= 4.9D-01, 4.7D-01, -1.3D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.225344 1 C s 22 -1.943630 4 H s + 34 -1.787108 6 Cl s 24 0.653068 5 H s + 20 -0.566441 3 H s 7 0.461394 1 C px + 31 0.315268 6 Cl px 15 -0.293283 2 F s + 35 0.261989 6 Cl px 36 -0.194924 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.892482D-01 + MO Center= -8.3D-01, 8.1D-01, 2.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -4.086260 3 H s 6 3.805232 1 C s + 24 -3.416490 5 H s 34 2.404217 6 Cl s + 9 1.787810 1 C pz 36 1.374111 6 Cl py + 15 -0.863623 2 F s 37 0.711774 6 Cl pz + 35 -0.645209 6 Cl px 7 0.546894 1 C px + + Vector 20 Occ=0.000000D+00 E= 3.469380D-01 + MO Center= -2.8D-01, 3.8D-02, 2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -6.863313 6 Cl s 6 6.729857 1 C s + 37 2.598150 6 Cl pz 36 -1.918008 6 Cl py + 24 1.378122 5 H s 8 -0.888821 1 C py + 35 0.776128 6 Cl px 20 -0.605368 3 H s + 9 -0.581668 1 C pz 7 -0.403800 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.615405D-01 + MO Center= 2.4D-01, 7.7D-01, 3.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 4.130341 3 H s 6 -2.253081 1 C s + 24 -1.784032 5 H s 37 1.170651 6 Cl pz + 9 -1.043955 1 C pz 8 -0.859689 1 C py + 34 0.645435 6 Cl s 36 0.558043 6 Cl py + 15 -0.487135 2 F s 18 -0.428545 2 F pz + + Vector 22 Occ=0.000000D+00 E= 4.634213D-01 + MO Center= -5.8D-01, 4.3D-01, -4.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 27.405268 6 Cl s 6 -16.326112 1 C s + 36 7.501002 6 Cl py 20 -7.161753 3 H s + 24 -4.756989 5 H s 8 2.825405 1 C py + 9 -1.813346 1 C pz 22 -1.706459 4 H s + 37 -1.545511 6 Cl pz 7 0.670176 1 C px + + Vector 23 Occ=0.000000D+00 E= 6.219402D-01 + MO Center= -1.9D-01, -1.9D-01, -5.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.839415 6 Cl s 20 -3.154667 3 H s + 36 2.390549 6 Cl py 24 -1.878506 5 H s + 6 -1.783936 1 C s 22 1.123712 4 H s + 8 0.862204 1 C py 32 -0.857554 6 Cl py + 30 0.756454 6 Cl s 37 0.638732 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 6.487589D-01 + MO Center= -3.0D-01, 4.6D-01, -1.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 6.199789 6 Cl s 20 -3.546966 3 H s + 8 2.780377 1 C py 6 -2.062951 1 C s + 37 -0.954870 6 Cl pz 24 -0.823098 5 H s + 15 0.755175 2 F s 5 -0.662605 1 C pz + 18 -0.534593 2 F pz 9 0.526698 1 C pz + + Vector 25 Occ=0.000000D+00 E= 7.423896D-01 + MO Center= -3.3D-01, 3.8D-01, -2.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 13.334089 6 Cl s 6 -6.469499 1 C s + 20 -5.519298 3 H s 7 4.095661 1 C px + 36 3.587821 6 Cl py 22 -2.530379 4 H s + 35 -1.964034 6 Cl px 8 1.839512 1 C py + 37 -1.272008 6 Cl pz 9 -1.219776 1 C pz + + Vector 26 Occ=0.000000D+00 E= 7.969683D-01 + MO Center= -4.6D-01, 2.9D-02, -2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.001683 5 H s 22 -2.433694 4 H s + 35 2.340797 6 Cl px 34 -2.106489 6 Cl s + 9 -1.957272 1 C pz 37 -1.209357 6 Cl pz + 31 -1.199396 6 Cl px 7 0.975770 1 C px + 20 -0.901080 3 H s 32 -0.603270 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 8.998788D-01 + MO Center= -2.0D-01, 3.7D-01, -4.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 11.552025 6 Cl s 20 -6.346102 3 H s + 6 -6.170682 1 C s 36 2.807864 6 Cl py + 8 2.468625 1 C py 9 2.063869 1 C pz + 37 -1.763921 6 Cl pz 33 -1.117305 6 Cl pz + 30 -1.030546 6 Cl s 31 -0.837845 6 Cl px + + Vector 28 Occ=0.000000D+00 E= 1.004927D+00 + MO Center= -4.0D-01, 7.4D-01, -4.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.657605 1 C s 30 -2.500808 6 Cl s + 9 2.374347 1 C pz 24 -2.141342 5 H s + 8 -2.003761 1 C py 34 -1.992709 6 Cl s + 22 1.125834 4 H s 7 -1.074751 1 C px + 18 -0.954016 2 F pz 5 -0.852788 1 C pz + + + center of mass + -------------- + x = -0.48021822 y = 0.61144193 z = -0.12976007 + + moments of inertia (a.u.) + ------------------ + 32.596913659713 -2.168610059862 -1.939691309711 + -2.168610059862 27.226042562116 -1.565685067096 + -1.939691309711 -1.565685067096 13.009561966911 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 5.85 2.05 0.66 3.97 -0.19 -0.64 + 2 F 9 7.58 2.00 0.81 4.12 0.48 0.17 + 3 H 1 0.60 0.98 -0.37 + 4 H 1 3.03 0.31 2.71 + 5 H 1 1.29 1.06 0.23 + 6 Cl 17 17.65 2.00 1.96 5.95 1.11 3.35 1.29 1.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.099601 0.000000 -16.681307 + 1 0 1 0 0.140889 0.000000 22.207053 + 1 0 0 1 4.709347 0.000000 -5.492551 + + 2 2 0 0 -23.053763 0.000000 11.032733 + 2 1 1 0 -0.926686 0.000000 -9.392472 + 2 1 0 1 4.988932 0.000000 2.149343 + 2 0 2 0 -20.110242 0.000000 19.065829 + 2 0 1 1 4.827008 0.000000 -3.005811 + 2 0 0 2 -27.707112 0.000000 14.280623 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.578987 1.056218 -0.874118 1.131015 -19.676023 19.575236 + 2 F -0.259051 0.892825 0.661597 -8.932180 -11.847934 -26.064563 + 3 H -0.145774 1.486100 -0.015974 -1.833868 -4.882300 0.442070 + 4 H 0.618398 0.961634 -2.080972 -0.344915 -0.145163 0.443245 + 5 H -1.531063 0.953222 0.452027 3.030054 -0.937053 -0.971656 + 6 Cl -0.577499 0.260786 -0.268076 6.949894 37.488474 6.575668 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 6 energy= -569.063313 + string: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61612968 0.91479227 -0.82768529 2.000 + 2 0.36890864 1.16621912 1.42752313 1.720 + 3 -0.13473512 1.50957708 0.02200955 1.300 + 4 0.63416370 0.99517175 -2.15889686 1.300 + 5 -1.86140218 1.33750447 0.01617651 1.300 + 6 -0.90433135 -0.29253024 -0.49374074 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 19, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 6, 0 ) 0 + 6 ( 21, 0 ) 0 + number of -cosmo- surface points = 76 + molecular surface = 67.540 angstrom**2 + molecular volume = 42.373 angstrom**3 + G(cav/disp) = 1.198 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 118.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 118.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -586.0503347720 6.15D+00 1.58D+00 118.4 + 2 -587.4896644908 1.87D+00 4.36D-01 118.5 + 3 -587.6887545220 9.07D-01 2.29D-01 118.6 + 4 -587.7115770179 1.78D-01 4.35D-02 118.7 + 5 -587.7143644514 1.94D-02 1.17D-02 118.8 + 6 -587.7145882880 5.12D-03 2.41D-03 119.0 + 7 -587.7146016818 2.12D-03 9.33D-04 119.2 + 8 -587.7146037103 8.71D-04 3.78D-04 119.5 + 9 -587.7146040444 3.56D-04 1.54D-04 119.8 + 10 -587.7146040995 1.46D-04 6.31D-05 120.2 + 11 -587.7146041082 5.96D-05 2.58D-05 120.6 + 12 -587.7146041117 2.44D-05 1.06D-05 120.9 + 13 -587.7146041087 1.00D-05 4.34D-06 121.1 + 14 -587.7146041098 4.08D-06 1.79D-06 121.3 + 15 -587.7146041079 1.68D-06 7.36D-07 121.5 + 16 -587.7146041086 6.93D-07 3.22D-07 121.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -587.7146041086 + (electrostatic) solvation energy = 587.7146041086 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -587.714604108555 + One-electron energy = -1229.742644444260 + Two-electron energy = 427.773212001842 + Nuclear repulsion energy = 206.312775513759 + COSMO energy = 7.942052820105 + + Time for solution = 3.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.3744 + 2 -25.9493 + 3 -11.9601 + 4 -10.9033 + 5 -8.4199 + 6 -8.3360 + 7 -8.3308 + 8 -2.0366 + 9 -1.3920 + 10 -1.2383 + 11 -1.0778 + 12 -0.9026 + 13 -0.5807 + 14 -0.5654 + 15 -0.4093 + 16 -0.3449 + 17 -0.1977 + 18 -0.0789 + 19 0.2623 + 20 0.3006 + 21 0.4909 + 22 0.5674 + 23 0.6117 + 24 0.7535 + 25 0.8240 + 26 0.8715 + 27 0.9327 + 28 1.0269 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.391975D+00 + MO Center= -5.8D-01, 4.2D-01, -8.4D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.446000 2 F s 3 0.331687 1 C px + 26 0.317229 6 Cl s 30 -0.295162 6 Cl s + 23 -0.244367 5 H s 34 -0.204541 6 Cl s + 31 0.171485 6 Cl px 1 0.165718 1 C s + + Vector 10 Occ=2.000000D+00 E=-1.238330D+00 + MO Center= -1.2D-01, 1.7D-01, -5.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.408639 1 C s 3 0.298749 1 C px + 5 -0.285452 1 C pz 26 -0.282187 6 Cl s + 4 -0.265242 1 C py 30 0.218231 6 Cl s + 31 0.199096 6 Cl px 33 -0.180917 6 Cl pz + + Vector 11 Occ=2.000000D+00 E=-1.077762D+00 + MO Center= -2.9D-02, 5.0D-01, 3.8D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.625129 1 C s 15 -0.627686 2 F s + 34 -0.514922 6 Cl s 5 0.357597 1 C pz + 3 0.292768 1 C px 14 -0.175204 2 F pz + 19 0.172200 3 H s 10 0.167673 2 F s + 20 -0.160810 3 H s + + Vector 12 Occ=2.000000D+00 E=-9.026422D-01 + MO Center= -1.4D-01, 4.0D-01, 5.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.534842 6 Cl s 6 -0.303451 1 C s + 33 0.297712 6 Cl pz 30 0.277121 6 Cl s + 13 -0.253039 2 F py 17 -0.242092 2 F py + 20 -0.235014 3 H s 26 -0.224003 6 Cl s + 19 -0.216120 3 H s 5 0.208469 1 C pz + + Vector 13 Occ=2.000000D+00 E=-5.807328D-01 + MO Center= 9.4D-02, 5.0D-01, 5.0D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.702338 6 Cl s 16 0.528699 2 F px + 12 0.419158 2 F px 6 -0.405803 1 C s + 18 -0.235012 2 F pz 14 -0.211255 2 F pz + + Vector 14 Occ=2.000000D+00 E=-5.654217D-01 + MO Center= -1.5D-01, 1.8D-01, 2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.376446 2 F py 6 0.370067 1 C s + 13 -0.335590 2 F py 32 0.291597 6 Cl py + 20 -0.275984 3 H s 16 0.262235 2 F px + 30 -0.240670 6 Cl s 36 0.239243 6 Cl py + 12 0.210817 2 F px 34 -0.207120 6 Cl s + + Vector 15 Occ=2.000000D+00 E=-4.093148D-01 + MO Center= -1.4D-01, 3.6D-01, 4.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.428028 2 F pz 4 0.385868 1 C py + 14 0.312787 2 F pz 15 -0.304784 2 F s + 33 0.264066 6 Cl pz 8 0.246193 1 C py + 3 0.233432 1 C px 36 -0.222808 6 Cl py + 32 -0.213918 6 Cl py 16 0.211259 2 F px + + Vector 16 Occ=2.000000D+00 E=-3.449359D-01 + MO Center= -1.7D-01, 4.0D-01, 2.7D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.019073 6 Cl s 6 -0.795199 1 C s + 8 0.522255 1 C py 4 0.371363 1 C py + 5 -0.366810 1 C pz 18 -0.359561 2 F pz + 17 -0.313128 2 F py 9 -0.287491 1 C pz + 31 -0.278207 6 Cl px 14 -0.252986 2 F pz + + Vector 17 Occ=2.000000D+00 E=-1.977356D-01 + MO Center= -4.1D-01, -1.1D-01, -2.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.851416 6 Cl px 7 -0.630314 1 C px + 37 -0.465481 6 Cl pz 36 -0.453942 6 Cl py + 31 0.412711 6 Cl px 8 0.399128 1 C py + 33 -0.328308 6 Cl pz 3 -0.308569 1 C px + 32 -0.275296 6 Cl py 4 0.272871 1 C py + + Vector 18 Occ=2.000000D+00 E=-7.888016D-02 + MO Center= -3.3D-01, 4.0D-02, -1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.774095 6 Cl s 37 -0.755514 6 Cl pz + 35 -0.736461 6 Cl px 7 0.551705 1 C px + 24 -0.524372 5 H s 20 -0.510684 3 H s + 9 0.498755 1 C pz 22 -0.434997 4 H s + 5 0.397426 1 C pz 33 -0.368184 6 Cl pz + + Vector 19 Occ=0.000000D+00 E= 2.623353D-01 + MO Center= 9.4D-02, 4.2D-01, -1.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.078151 4 H s 24 -1.563016 5 H s + 9 1.494215 1 C pz 7 -1.048255 1 C px + 6 -0.771880 1 C s 34 0.749815 6 Cl s + 37 -0.677678 6 Cl pz 20 -0.350055 3 H s + 5 0.263988 1 C pz 8 0.238594 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.006327D-01 + MO Center= -1.1D+00, 5.7D-01, -5.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.462712 1 C s 34 -2.737185 6 Cl s + 24 -2.394711 5 H s 7 -1.025551 1 C px + 37 0.902680 6 Cl pz 36 -0.836669 6 Cl py + 8 -0.555615 1 C py 20 0.519134 3 H s + 9 0.161468 1 C pz 18 0.155642 2 F pz + + Vector 21 Occ=0.000000D+00 E= 4.908792D-01 + MO Center= -6.1D-01, 2.8D-01, -6.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.496256 1 C s 34 -11.421571 6 Cl s + 36 -4.262078 6 Cl py 8 -2.685804 1 C py + 24 1.846410 5 H s 9 1.477175 1 C pz + 20 -1.366312 3 H s 35 -0.888505 6 Cl px + 30 -0.780638 6 Cl s 37 0.769034 6 Cl pz + + Vector 22 Occ=0.000000D+00 E= 5.674451D-01 + MO Center= -3.1D-03, 9.6D-01, 1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 7.887201 6 Cl s 20 -7.120119 3 H s + 36 3.052815 6 Cl py 8 2.548831 1 C py + 9 1.447197 1 C pz 7 1.165476 1 C px + 6 -1.067171 1 C s 37 -0.900300 6 Cl pz + 15 0.686969 2 F s 35 0.672205 6 Cl px + + Vector 23 Occ=0.000000D+00 E= 6.117265D-01 + MO Center= -2.8D-01, -1.6D-03, -3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 5.561791 6 Cl s 6 -3.707817 1 C s + 36 2.850084 6 Cl py 9 1.317947 1 C pz + 24 -1.293678 5 H s 15 -0.887751 2 F s + 8 0.826799 1 C py 7 0.785390 1 C px + 37 -0.783323 6 Cl pz 20 -0.590199 3 H s + + Vector 24 Occ=0.000000D+00 E= 7.534885D-01 + MO Center= -2.2D-01, -1.8D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.093482 1 C s 34 -3.804760 6 Cl s + 9 2.042718 1 C pz 20 -1.564097 3 H s + 30 1.046030 6 Cl s 36 -0.958171 6 Cl py + 37 -0.932575 6 Cl pz 22 0.913783 4 H s + 32 -0.577742 6 Cl py 35 -0.567692 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.240035D-01 + MO Center= -3.0D-01, -1.2D-01, -7.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 5.803537 6 Cl s 6 -2.331134 1 C s + 8 2.217017 1 C py 7 2.054151 1 C px + 20 -1.926338 3 H s 22 -1.821709 4 H s + 37 -1.741038 6 Cl pz 36 0.940367 6 Cl py + 33 0.713167 6 Cl pz 32 0.607684 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.714871D-01 + MO Center= -2.7D-01, 6.8D-01, -4.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 12.661768 6 Cl s 20 -6.909559 3 H s + 6 -5.869507 1 C s 8 5.414303 1 C py + 36 3.440141 6 Cl py 7 1.982599 1 C px + 9 1.835512 1 C pz 24 -1.472801 5 H s + 33 -0.818205 6 Cl pz 37 -0.638022 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.327323D-01 + MO Center= -7.1D-01, 5.3D-02, -2.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.225801 5 H s 6 2.202401 1 C s + 35 -1.669332 6 Cl px 34 -1.505148 6 Cl s + 20 1.450669 3 H s 8 -1.342086 1 C py + 31 1.182506 6 Cl px 9 1.165547 1 C pz + 30 -1.111628 6 Cl s 22 1.042984 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.026872D+00 + MO Center= -4.3D-01, 4.4D-01, -4.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.705464 1 C px 9 -3.390013 1 C pz + 24 3.380311 5 H s 22 -2.401945 4 H s + 6 -2.070604 1 C s 30 1.179115 6 Cl s + 3 -0.857148 1 C px 35 -0.815574 6 Cl px + 15 0.575270 2 F s 5 0.521838 1 C pz + + + center of mass + -------------- + x = -0.48384679 y = 0.38811996 z = -0.03209735 + + moments of inertia (a.u.) + ------------------ + 93.666586587849 -21.538640069400 -29.253774222498 + -21.538640069400 83.591085416757 -26.342865968901 + -29.253774222498 -26.342865968901 57.082065381032 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.28 2.03 0.56 3.76 0.23 -0.29 + 2 F 9 9.63 1.99 0.43 2.67 1.54 3.00 + 3 H 1 0.96 0.63 0.33 + 4 H 1 0.87 0.44 0.43 + 5 H 1 0.90 0.57 0.33 + 6 Cl 17 17.36 2.00 1.97 5.93 1.01 3.01 1.14 2.31 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 0.357756 0.000000 -17.112207 + 1 0 1 0 0.771426 0.000000 14.853965 + 1 0 0 1 -0.444865 0.000000 -2.632707 + + 2 2 0 0 -20.011497 0.000000 21.290530 + 2 1 1 0 -2.540587 0.000000 2.925598 + 2 1 0 1 -1.450807 0.000000 13.987818 + 2 0 2 0 -22.631536 0.000000 23.774538 + 2 0 1 1 -0.821818 0.000000 10.802050 + 2 0 0 2 -20.633657 0.000000 31.256619 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.616130 0.914792 -0.827685 -2.112850 -11.258578 5.220640 + 2 F 0.368909 1.166219 1.427523 -0.921055 -0.343138 -1.902875 + 3 H -0.134735 1.509577 0.022010 -0.648995 -1.260850 -0.511459 + 4 H 0.634164 0.995172 -2.158897 -0.072578 -0.179527 0.084083 + 5 H -1.861402 1.337504 0.016177 0.407999 -0.452021 -0.118644 + 6 Cl -0.904331 -0.292530 -0.493741 3.347479 13.494114 -2.771744 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 7 energy= -587.714604 + string: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61678226 0.91434331 -0.82797782 2.000 + 2 1.00784942 1.21582884 2.41672222 1.720 + 3 0.02984649 1.34714588 0.31777017 1.300 + 4 0.64386516 1.01815623 -2.21470081 1.300 + 5 -2.04511248 1.60669518 -0.32277049 1.300 + 6 -1.23230059 -1.01907113 -0.69023552 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 10, 0 ) 0 + 6 ( 23, 0 ) 0 + number of -cosmo- surface points = 85 + molecular surface = 82.585 angstrom**2 + molecular volume = 51.282 angstrom**3 + G(cav/disp) = 1.273 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 121.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 121.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -593.5823512587 3.39D+00 7.97D-01 122.0 + 2 -594.1990213016 1.44D+00 4.75D-01 122.1 + 3 -594.2754363634 4.79D-01 1.61D-01 122.1 + 4 -594.2806892907 5.50D-02 1.13D-02 122.2 + 5 -594.2809917819 2.57D-03 9.58D-04 122.3 + 6 -594.2809928034 3.19D-04 1.28D-04 122.5 + 7 -594.2809928145 4.81D-05 1.77D-05 122.8 + 8 -594.2809928246 7.48D-06 2.49D-06 123.0 + 9 -594.2809928283 1.22D-06 3.64D-07 123.1 + 10 -594.2809928281 2.23D-07 6.66D-08 123.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -594.2809928281 + (electrostatic) solvation energy = 594.2809928281 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -594.280992828103 + One-electron energy = -1112.246081929444 + Two-electron energy = 373.329089987756 + Nuclear repulsion energy = 137.195808766564 + COSMO energy = 7.440190347022 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0418 + 2 -25.8238 + 3 -11.0823 + 4 -10.4941 + 5 -7.9659 + 6 -7.9418 + 7 -7.9403 + 8 -1.4697 + 9 -1.2890 + 10 -0.8898 + 11 -0.8230 + 12 -0.7430 + 13 -0.5978 + 14 -0.4033 + 15 -0.3760 + 16 -0.3627 + 17 -0.3202 + 18 -0.2293 + 19 0.3226 + 20 0.3397 + 21 0.4576 + 22 0.6031 + 23 0.6897 + 24 0.7816 + 25 0.8359 + 26 0.8758 + 27 0.9078 + 28 1.1483 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.469654D+00 + MO Center= -4.5D-01, 6.8D-02, -2.6D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.412336 6 Cl s 6 0.350904 1 C s + 26 -0.348296 6 Cl s 1 -0.200407 1 C s + 32 0.199359 6 Cl py 2 0.197907 1 C s + 4 -0.187184 1 C py 15 0.158221 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.289046D+00 + MO Center= 4.1D-01, 5.9D-01, 1.1D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.763830 2 F s 10 -0.238413 2 F s + 11 0.217829 2 F s 30 -0.152688 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.898063D-01 + MO Center= -3.7D-01, 3.2D-01, -1.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.494528 1 C s 34 -0.409634 6 Cl s + 30 -0.293937 6 Cl s 5 0.270339 1 C pz + 26 0.224545 6 Cl s 15 -0.211757 2 F s + 9 0.208510 1 C pz 4 0.205697 1 C py + 19 0.193252 3 H s 33 0.168995 6 Cl pz + + Vector 11 Occ=2.000000D+00 E=-8.229841D-01 + MO Center= -2.8D-01, 2.7D-01, -4.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.371137 1 C px 31 0.299172 6 Cl px + 6 0.292744 1 C s 7 0.251591 1 C px + 34 -0.205141 6 Cl s 21 0.157072 4 H s + + Vector 12 Occ=2.000000D+00 E=-7.430348D-01 + MO Center= -4.2D-01, 2.9D-02, -3.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.477199 6 Cl s 5 0.291775 1 C pz + 33 0.284394 6 Cl pz 9 0.266736 1 C pz + 6 -0.223510 1 C s 30 0.215614 6 Cl s + 26 -0.174156 6 Cl s 32 -0.169367 6 Cl py + 20 -0.165176 3 H s + + Vector 13 Occ=2.000000D+00 E=-5.978423D-01 + MO Center= -5.9D-01, -2.5D-01, -4.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.536539 6 Cl s 32 -0.428579 6 Cl py + 4 0.375415 1 C py 28 0.225899 6 Cl py + 31 -0.212838 6 Cl px 8 0.190220 1 C py + 6 -0.154170 1 C s + + Vector 14 Occ=2.000000D+00 E=-4.033201D-01 + MO Center= 1.9D-01, 3.7D-01, 7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.347354 2 F py 18 -0.347288 2 F pz + 20 0.304249 3 H s 37 -0.304296 6 Cl pz + 14 -0.293592 2 F pz 13 0.285764 2 F py + 33 -0.274879 6 Cl pz 6 -0.188531 1 C s + + Vector 15 Occ=2.000000D+00 E=-3.760431D-01 + MO Center= 5.1D-01, 6.2D-01, 1.2D+00, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.549684 2 F px 12 0.435773 2 F px + 18 -0.258854 2 F pz 14 -0.203029 2 F pz + 17 -0.185526 2 F py 7 0.157986 1 C px + + Vector 16 Occ=2.000000D+00 E=-3.627057D-01 + MO Center= 4.2D-01, 5.6D-01, 1.1D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461641 2 F py 13 0.365121 2 F py + 16 0.296273 2 F px 18 0.291430 2 F pz + 12 0.231439 2 F px 14 0.225111 2 F pz + 33 0.183005 6 Cl pz 34 -0.169393 6 Cl s + + Vector 17 Occ=2.000000D+00 E=-3.202263D-01 + MO Center= -5.2D-01, -2.5D-01, -3.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.515888 6 Cl px 31 0.412257 6 Cl px + 37 -0.347880 6 Cl pz 33 -0.303637 6 Cl pz + 22 -0.226992 4 H s 36 -0.214980 6 Cl py + 7 -0.210274 1 C px 24 0.209089 5 H s + 32 -0.188982 6 Cl py 27 -0.181920 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-2.293079D-01 + MO Center= -2.3D-01, 9.9D-02, 1.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.467687 6 Cl pz 6 0.464652 1 C s + 9 0.464188 1 C pz 35 -0.373707 6 Cl px + 18 0.346029 2 F pz 33 -0.302790 6 Cl pz + 7 0.298530 1 C px 20 -0.293453 3 H s + 5 0.280011 1 C pz 14 0.265963 2 F pz + + Vector 19 Occ=0.000000D+00 E= 3.226282D-01 + MO Center= -8.9D-02, 3.6D-01, -9.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.604848 1 C s 22 -1.622687 4 H s + 34 -0.988505 6 Cl s 24 -0.931734 5 H s + 9 -0.908173 1 C pz 36 -0.658832 6 Cl py + 37 0.470656 6 Cl pz 20 0.342502 3 H s + 35 -0.213886 6 Cl px 5 -0.168523 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.397218D-01 + MO Center= -9.0D-01, 6.9D-01, -5.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.479501 5 H s 7 1.778298 1 C px + 22 -1.669534 4 H s 6 -1.452579 1 C s + 9 -1.145347 1 C pz 34 0.580950 6 Cl s + 36 0.507536 6 Cl py 8 -0.322067 1 C py + 35 -0.279876 6 Cl px 37 0.231899 6 Cl pz + + Vector 21 Occ=0.000000D+00 E= 4.575906D-01 + MO Center= -7.4D-01, -6.5D-01, -3.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -4.691263 6 Cl s 6 4.274881 1 C s + 36 -2.982679 6 Cl py 8 -2.109665 1 C py + 24 1.123071 5 H s 35 -1.055156 6 Cl px + 20 -0.621653 3 H s 9 0.523066 1 C pz + 22 0.486395 4 H s 4 -0.241517 1 C py + + Vector 22 Occ=0.000000D+00 E= 6.030819D-01 + MO Center= -2.8D-02, 8.1D-01, 3.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.996490 3 H s 6 -2.909693 1 C s + 9 -1.459517 1 C pz 36 -0.895429 6 Cl py + 7 -0.743592 1 C px 15 -0.686851 2 F s + 34 -0.674481 6 Cl s 32 0.414735 6 Cl py + 30 0.393062 6 Cl s 37 0.388343 6 Cl pz + + Vector 23 Occ=0.000000D+00 E= 6.897313D-01 + MO Center= -3.8D-01, 2.2D-01, -3.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.107561 3 H s 8 -1.881227 1 C py + 9 -1.464075 1 C pz 30 -1.348683 6 Cl s + 7 -1.339210 1 C px 34 -0.805598 6 Cl s + 36 -0.734854 6 Cl py 6 -0.474188 1 C s + 15 -0.468920 2 F s 37 0.422616 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 7.815816D-01 + MO Center= -7.0D-01, -2.0D-01, -6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.316528 6 Cl s 8 0.911444 1 C py + 20 -0.861232 3 H s 33 0.735582 6 Cl pz + 37 -0.724717 6 Cl pz 31 0.691458 6 Cl px + 35 -0.471762 6 Cl px 30 -0.378689 6 Cl s + 24 -0.351960 5 H s 15 0.327227 2 F s + + Vector 25 Occ=0.000000D+00 E= 8.359153D-01 + MO Center= -3.0D-01, -5.5D-01, -6.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.657154 6 Cl s 35 0.973389 6 Cl px + 22 -0.967981 4 H s 37 -0.913945 6 Cl pz + 20 -0.905412 3 H s 7 0.847427 1 C px + 8 0.802475 1 C py 31 -0.753944 6 Cl px + 24 0.628164 5 H s 33 0.603725 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.757624D-01 + MO Center= -9.0D-01, 4.1D-02, -3.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.204454 6 Cl s 20 -2.235563 3 H s + 8 1.899883 1 C py 7 1.581987 1 C px + 36 1.420811 6 Cl py 9 1.214105 1 C pz + 30 -0.948949 6 Cl s 24 -0.851922 5 H s + 6 -0.746969 1 C s 31 0.491851 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.077868D-01 + MO Center= -1.9D-01, 2.7D-01, -6.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.334984 3 H s 34 -2.346486 6 Cl s + 8 -1.558057 1 C py 35 -0.823661 6 Cl px + 37 -0.747201 6 Cl pz 15 -0.660963 2 F s + 33 0.603478 6 Cl pz 36 -0.525009 6 Cl py + 32 -0.443226 6 Cl py 24 -0.380589 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.148317D+00 + MO Center= -2.1D-01, 4.4D-01, -1.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.470764 1 C px 9 -2.330921 1 C pz + 24 1.888589 5 H s 22 -1.477407 4 H s + 8 -0.868064 1 C py 3 -0.637496 1 C px + 5 0.588676 1 C pz 34 -0.520441 6 Cl s + 21 -0.455295 4 H s 20 0.388032 3 H s + + + center of mass + -------------- + x = -0.47438445 y = 0.03534178 z = 0.13921160 + + moments of inertia (a.u.) + ------------------ + 219.481739852074 -58.972949122420 -85.939992444284 + -58.972949122420 205.734185007297 -68.632566231974 + -85.939992444284 -68.632566231974 145.894620010231 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.07 1.99 0.48 2.56 0.83 1.22 + 2 F 9 9.81 1.98 0.42 2.50 1.55 3.36 + 3 H 1 0.55 0.56 -0.01 + 4 H 1 0.77 0.50 0.27 + 5 H 1 0.79 0.56 0.23 + 6 Cl 17 17.00 2.00 1.96 5.91 1.11 3.27 1.00 1.75 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.378020 0.000000 -16.950560 + 1 0 1 0 -0.146494 0.000000 3.076308 + 1 0 0 1 -1.684221 0.000000 2.828928 + + 2 2 0 0 -19.898895 0.000000 41.837905 + 2 1 1 0 -2.379318 0.000000 26.403171 + 2 1 0 1 -3.040859 0.000000 38.688758 + 2 0 2 0 -22.072083 0.000000 41.407815 + 2 0 1 1 -2.444024 0.000000 31.514911 + 2 0 0 2 -23.997216 0.000000 69.887485 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.616782 0.914343 -0.827978 -0.414032 -1.830625 0.778061 + 2 F 1.007849 1.215829 2.416722 -0.086291 -0.003593 -0.186028 + 3 H 0.029846 1.347146 0.317770 -0.364540 -0.279073 -0.502174 + 4 H 0.643865 1.018156 -2.214701 -0.043967 -0.106223 0.069151 + 5 H -2.045112 1.606695 -0.322770 0.181409 -0.269413 -0.003417 + 6 Cl -1.232301 -1.019071 -0.690236 0.727421 2.488926 -0.155593 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 8 energy= -594.280993 + string: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61741458 0.91433946 -0.82784347 2.000 + 2 1.55316462 1.30178776 3.48754496 1.720 + 3 0.16758579 1.19336837 0.66101601 1.300 + 4 0.65647570 1.03622216 -2.29178013 1.300 + 5 -2.17605663 1.85422059 -0.68393625 1.300 + 6 -1.56455914 -1.76141076 -0.86440443 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 3, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 12, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 99 + molecular surface = 95.502 angstrom**2 + molecular volume = 59.202 angstrom**3 + G(cav/disp) = 1.338 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 123.4s Loading old vectors from job with title : @@ -55102,281 +53874,289 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.677D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7541855794 5.36D-02 1.51D-02 121.1 - 2 -595.7543657158 8.92D-04 3.34D-04 121.1 - 3 -595.7543650044 6.20D-05 3.10D-05 121.2 - 4 -595.7543651670 3.96D-06 1.73D-06 121.3 - 5 -595.7543651114 3.90D-07 1.21D-07 121.3 + 1 -595.0769347828 2.00D+00 7.08D-01 123.4 + 2 -595.4412508100 1.56D+00 6.70D-01 123.5 + 3 -595.4842775669 5.20D-01 2.21D-01 123.6 + 4 -595.4933454135 2.05D-01 8.72D-02 123.7 + 5 -595.4943863034 7.78D-03 2.94D-03 123.8 + 6 -595.4943926782 2.88D-04 1.56D-04 124.0 + 7 -595.4943926929 4.02D-05 2.25D-05 124.2 + 8 -595.4943926901 5.69D-06 3.18D-06 124.3 + 9 -595.4943926890 8.11D-07 4.42D-07 124.5 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7543651114 - (electrostatic) solvation energy = 595.7543651114 (******** kcal/mol) + sol phase energy = -595.4943926890 + (electrostatic) solvation energy = 595.4943926890 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.754365111392 - One-electron energy = -1001.677848724138 - Two-electron energy = 318.317403326291 - Nuclear repulsion energy = 81.081422835967 - COSMO energy = 6.524657450489 + Total SCF energy = -595.494392689012 + One-electron energy = -1044.889642791063 + Two-electron energy = 340.106866215392 + Nuclear repulsion energy = 102.340188501204 + COSMO energy = 6.948195385455 - Time for solution = 0.4s + Time for solution = 1.1s Final eigenvalues ----------------- 1 - 1 -103.9727 - 2 -26.0990 - 3 -11.2221 - 4 -10.3617 - 5 -7.8245 - 6 -7.8245 - 7 -7.8245 - 8 -1.5161 - 9 -0.9485 - 10 -0.9267 - 11 -0.6553 - 12 -0.6421 - 13 -0.6025 - 14 -0.5082 - 15 -0.5080 - 16 -0.3629 - 17 -0.3627 - 18 -0.3595 - 19 0.3005 - 20 0.3286 - 21 0.3640 - 22 0.3812 - 23 0.7404 - 24 0.8681 - 25 0.8701 - 26 0.8764 - 27 0.9493 - 28 0.9590 + 1 -104.0650 + 2 -25.8062 + 3 -11.1164 + 4 -10.4733 + 5 -7.9385 + 6 -7.9318 + 7 -7.9315 + 8 -1.2445 + 9 -1.2284 + 10 -0.8868 + 11 -0.6750 + 12 -0.6480 + 13 -0.5600 + 14 -0.4130 + 15 -0.4108 + 16 -0.3452 + 17 -0.3449 + 18 -0.3187 + 19 0.3114 + 20 0.3568 + 21 0.3672 + 22 0.5572 + 23 0.7617 + 24 0.7747 + 25 0.8210 + 26 0.8235 + 27 0.9042 + 28 0.9928 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.485003D-01 - MO Center= 1.4D-01, -8.5D-01, 5.3D-02, r^2= 3.0D+00 + Vector 8 Occ=2.000000D+00 E=-1.244543D+00 + MO Center= 1.8D-01, 2.6D-01, 8.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.456117 6 Cl s 30 0.453277 6 Cl s - 26 -0.378991 6 Cl s 6 0.321006 1 C s + 15 0.609557 2 F s 30 0.301907 6 Cl s + 6 0.258571 1 C s 26 -0.233244 6 Cl s + 10 -0.186285 2 F s 11 0.168032 2 F s - Vector 10 Occ=2.000000D+00 E=-9.266812D-01 - MO Center= -9.0D-04, 2.1D-01, 2.7D-02, r^2= 3.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.228447D+00 + MO Center= 1.5D-02, 1.2D-01, 5.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.481377 1 C s 34 -0.334303 6 Cl s - 30 -0.318788 6 Cl s 26 0.269703 6 Cl s - 15 -0.221578 2 F s 2 0.175756 1 C s - 1 -0.166094 1 C s + 15 0.546851 2 F s 6 -0.364581 1 C s + 30 -0.354469 6 Cl s 26 0.274324 6 Cl s + 34 -0.174603 6 Cl s 10 -0.169836 2 F s + 11 0.156654 2 F s - Vector 11 Occ=2.000000D+00 E=-6.552800D-01 - MO Center= -1.9D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 + Vector 10 Occ=2.000000D+00 E=-8.867800D-01 + MO Center= -5.1D-01, 1.2D-02, -3.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.311583 2 F pz 14 0.288830 2 F pz - 5 0.242458 1 C pz 9 0.215057 1 C pz - 16 0.204380 2 F px 12 0.188702 2 F px - 19 0.153069 3 H s + 6 0.584364 1 C s 34 -0.469197 6 Cl s + 30 -0.364239 6 Cl s 26 0.289965 6 Cl s + 1 -0.163927 1 C s 2 0.152359 1 C s - Vector 12 Occ=2.000000D+00 E=-6.420818D-01 - MO Center= -2.4D-01, 1.9D+00, -5.7D-03, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.749712D-01 + MO Center= -4.0D-01, 3.1D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.353243 2 F px 12 0.326585 2 F px - 7 0.230821 1 C px 3 0.226030 1 C px - 18 -0.209871 2 F pz 14 -0.194004 2 F pz + 3 0.306553 1 C px 7 0.262787 1 C px + 31 0.215468 6 Cl px 21 0.195378 4 H s + 23 -0.190499 5 H s 5 -0.161574 1 C pz + 9 -0.151332 1 C pz - Vector 13 Occ=2.000000D+00 E=-6.025217D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.479621D-01 + MO Center= -3.6D-01, 2.0D-01, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.463267 2 F py 13 0.389530 2 F py - 4 -0.256339 1 C py 18 0.186645 2 F pz - 14 0.162514 2 F pz 8 -0.155614 1 C py + 5 0.324903 1 C pz 9 0.293705 1 C pz + 33 0.233458 6 Cl pz 19 0.209841 3 H s + 3 0.178758 1 C px 7 0.150818 1 C px - Vector 14 Occ=2.000000D+00 E=-5.082334D-01 - MO Center= -3.0D-01, 1.7D+00, 1.2D-01, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-5.599879D-01 + MO Center= -6.7D-01, -4.2D-01, -5.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.437574 2 F px 12 0.369319 2 F px - 3 -0.286494 1 C px 24 0.221237 5 H s - 23 0.202978 5 H s 19 -0.164568 3 H s + 32 0.452603 6 Cl py 34 -0.356695 6 Cl s + 4 -0.312723 1 C py 8 -0.248407 1 C py + 28 -0.209018 6 Cl py 31 0.199441 6 Cl px + 36 0.189620 6 Cl py - Vector 15 Occ=2.000000D+00 E=-5.079936D-01 - MO Center= -7.5D-02, 1.7D+00, -2.8D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.129865D-01 + MO Center= -6.0D-01, -6.0D-01, -4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.424088 2 F pz 14 0.358448 2 F pz - 5 -0.283746 1 C pz 22 0.226449 4 H s - 21 0.206888 4 H s 19 -0.156367 3 H s - 9 -0.151165 1 C pz + 33 0.495773 6 Cl pz 37 0.468828 6 Cl pz + 31 -0.238905 6 Cl px 29 -0.226676 6 Cl pz + 35 -0.226038 6 Cl px 22 0.183587 4 H s + 5 -0.152116 1 C pz 21 0.152782 4 H s - Vector 16 Occ=2.000000D+00 E=-3.629271D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.107727D-01 + MO Center= -6.5D-01, -5.2D-01, -2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580742 6 Cl pz 33 0.549870 6 Cl pz - 29 -0.263188 6 Cl pz + 31 0.459014 6 Cl px 35 0.441033 6 Cl px + 27 -0.210068 6 Cl px 32 -0.206931 6 Cl py + 33 0.203430 6 Cl pz 37 0.190717 6 Cl pz + 36 -0.188856 6 Cl py 24 0.175121 5 H s + 20 -0.162016 3 H s - Vector 17 Occ=2.000000D+00 E=-3.627406D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.451693D-01 + MO Center= 8.2D-01, 6.9D-01, 1.8D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.579549 6 Cl px 31 0.549109 6 Cl px - 27 -0.262784 6 Cl px + 16 0.573961 2 F px 12 0.453768 2 F px + 18 -0.263867 2 F pz 14 -0.208420 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.595142D-01 - MO Center= 2.7D-01, -1.8D+00, 8.5D-02, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.449245D-01 + MO Center= 8.2D-01, 6.8D-01, 1.8D+00, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575320 6 Cl py 32 0.552021 6 Cl py - 28 -0.263422 6 Cl py + 17 0.630444 2 F py 13 0.498283 2 F py - Vector 19 Occ=0.000000D+00 E= 3.004758D-01 - MO Center= -6.4D-02, 1.1D+00, 1.0D-01, r^2= 2.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.187180D-01 + MO Center= 5.8D-01, 5.6D-01, 1.4D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.572054 1 C s 20 -1.163796 3 H s - 8 -0.943467 1 C py 24 -0.780690 5 H s - 22 -0.774460 4 H s 15 0.355710 2 F s - 4 -0.262556 1 C py 17 -0.249009 2 F py - 7 0.234880 1 C px 9 0.171324 1 C pz + 18 0.509626 2 F pz 14 0.421027 2 F pz + 6 0.383675 1 C s 20 -0.362492 3 H s + 9 0.288917 1 C pz 16 0.227489 2 F px + 12 0.188285 2 F px 37 -0.175904 6 Cl pz + 5 0.171546 1 C pz 7 0.150307 1 C px - Vector 20 Occ=0.000000D+00 E= 3.285556D-01 - MO Center= -3.0D-01, 9.8D-01, -4.1D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 3.114290D-01 + MO Center= -4.8D-01, 2.3D-01, -7.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.544901 1 C s 22 -1.074186 4 H s - 24 -1.003317 5 H s 9 -0.588598 1 C pz - 15 -0.383499 2 F s 17 0.366591 2 F py - 7 -0.340449 1 C px 8 0.222917 1 C py - 13 0.199216 2 F py 30 0.198325 6 Cl s + 6 2.838778 1 C s 22 -1.193704 4 H s + 34 -1.136659 6 Cl s 24 -1.111279 5 H s + 36 -1.019900 6 Cl py 9 -0.509776 1 C pz + 8 -0.400389 1 C py 7 -0.346153 1 C px + 35 -0.344154 6 Cl px 1 -0.164497 1 C s - Vector 21 Occ=0.000000D+00 E= 3.639550D-01 - MO Center= -3.8D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 + Vector 20 Occ=0.000000D+00 E= 3.568453D-01 + MO Center= -2.1D-01, 5.1D-02, -7.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.507035 5 H s 22 1.441415 4 H s - 7 -1.194002 1 C px 9 0.659950 1 C pz - 3 -0.280468 1 C px 8 -0.167580 1 C py - 5 0.156050 1 C pz + 22 1.550797 4 H s 34 -1.250792 6 Cl s + 36 -1.228722 6 Cl py 8 -1.144449 1 C py + 7 -0.909299 1 C px 9 0.821367 1 C pz + 6 0.557570 1 C s 35 -0.352317 6 Cl px + 20 -0.226801 3 H s 4 -0.220083 1 C py - Vector 22 Occ=0.000000D+00 E= 3.811560D-01 - MO Center= 2.5D-01, 1.0D+00, 6.0D-01, r^2= 2.3D+00 + Vector 21 Occ=0.000000D+00 E= 3.672063D-01 + MO Center= -8.7D-01, 7.2D-01, -5.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.824754 3 H s 9 -1.130355 1 C pz - 6 -0.740834 1 C s 22 -0.579368 4 H s - 7 -0.570169 1 C px 24 -0.536596 5 H s - 8 -0.501491 1 C py 15 0.378205 2 F s - 17 -0.312387 2 F py 5 -0.232948 1 C pz + 24 2.194478 5 H s 7 1.286993 1 C px + 8 -1.127435 1 C py 22 -1.127222 4 H s + 34 -0.544036 6 Cl s 9 -0.531703 1 C pz + 36 -0.472845 6 Cl py 35 -0.447992 6 Cl px + 4 -0.188469 1 C py 3 0.172008 1 C px - Vector 23 Occ=0.000000D+00 E= 7.403967D-01 - MO Center= 2.6D-01, -1.7D+00, 7.2D-02, r^2= 2.8D+00 + Vector 22 Occ=0.000000D+00 E= 5.572324D-01 + MO Center= -1.0D-01, 3.4D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.742968 6 Cl s 34 -1.603548 6 Cl s - 26 -0.417067 6 Cl s 6 -0.386367 1 C s - 4 -0.272329 1 C py 8 0.183555 1 C py - 20 0.176150 3 H s 32 -0.162249 6 Cl py - 36 0.152952 6 Cl py + 20 2.940539 3 H s 6 -1.714807 1 C s + 9 -1.589518 1 C pz 7 -0.942778 1 C px + 30 -0.592560 6 Cl s 15 -0.407254 2 F s + 37 0.350090 6 Cl pz 34 0.321101 6 Cl s + 18 0.312443 2 F pz 8 -0.302762 1 C py - Vector 24 Occ=0.000000D+00 E= 8.681412D-01 - MO Center= 2.0D-01, -1.5D+00, 8.6D-02, r^2= 3.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.617111D-01 + MO Center= -5.1D-01, 8.0D-02, -4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.121086 6 Cl pz 37 -1.035995 6 Cl pz - 9 -0.555492 1 C pz 29 -0.325850 6 Cl pz - 31 -0.283840 6 Cl px 21 -0.263577 4 H s - 35 0.262912 6 Cl px 5 0.179708 1 C pz - 22 -0.171739 4 H s 19 0.164229 3 H s + 34 1.521601 6 Cl s 36 1.249378 6 Cl py + 30 -1.175713 6 Cl s 20 -0.734254 3 H s + 32 -0.669272 6 Cl py 24 -0.437911 5 H s + 4 0.421456 1 C py 22 -0.388921 4 H s + 35 0.351054 6 Cl px 23 0.226566 5 H s - Vector 25 Occ=0.000000D+00 E= 8.701163D-01 - MO Center= 2.5D-01, -1.5D+00, 5.2D-02, r^2= 2.9D+00 + Vector 24 Occ=0.000000D+00 E= 7.746877D-01 + MO Center= -9.4D-01, -1.1D+00, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.124993 6 Cl px 35 -1.041412 6 Cl px - 7 -0.519333 1 C px 27 -0.326827 6 Cl px - 33 0.289700 6 Cl pz 37 -0.268340 6 Cl pz - 23 -0.247723 5 H s 9 -0.186393 1 C pz - 24 -0.176113 5 H s 19 0.173523 3 H s + 34 1.904133 6 Cl s 30 -1.368656 6 Cl s + 32 0.729456 6 Cl py 8 0.723101 1 C py + 20 -0.724632 3 H s 7 0.376683 1 C px + 9 0.347127 1 C pz 31 0.306583 6 Cl px + 37 -0.293417 6 Cl pz 26 0.287441 6 Cl s - Vector 26 Occ=0.000000D+00 E= 8.764204D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.210104D-01 + MO Center= -6.6D-01, -8.4D-01, -3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.032736 6 Cl py 36 -0.921109 6 Cl py - 4 -0.501066 1 C py 8 0.408008 1 C py - 6 -0.328346 1 C s 28 -0.302316 6 Cl py - 20 0.165631 3 H s 31 -0.154586 6 Cl px + 33 0.840069 6 Cl pz 37 -0.766430 6 Cl pz + 35 -0.754385 6 Cl px 31 0.733070 6 Cl px + 20 0.620902 3 H s 34 -0.469188 6 Cl s + 9 -0.382597 1 C pz 32 -0.367424 6 Cl py + 7 -0.307476 1 C px 30 0.305972 6 Cl s - Vector 27 Occ=0.000000D+00 E= 9.492857D-01 - MO Center= -1.7D-01, 8.3D-01, -1.6D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.234606D-01 + MO Center= -9.4D-01, -9.1D-01, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.189942 1 C pz 7 0.754179 1 C px - 5 -0.620473 1 C pz 19 -0.504918 3 H s - 3 -0.406709 1 C px 33 0.378492 6 Cl pz - 37 -0.377158 6 Cl pz 23 0.286593 5 H s - 21 0.242661 4 H s 31 0.224764 6 Cl px + 35 -0.921211 6 Cl px 31 0.885461 6 Cl px + 37 0.812149 6 Cl pz 33 -0.801467 6 Cl pz + 36 0.366782 6 Cl py 24 -0.325480 5 H s + 34 0.293809 6 Cl s 27 -0.250828 6 Cl px + 22 0.242737 4 H s 32 -0.229980 6 Cl py - Vector 28 Occ=0.000000D+00 E= 9.589811D-01 - MO Center= -7.2D-02, 9.1D-01, 7.8D-02, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.042217D-01 + MO Center= -2.8D-01, 4.2D-01, -4.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.116308 1 C px 9 -0.727287 1 C pz - 3 -0.617438 1 C px 21 -0.477877 4 H s - 23 0.451230 5 H s 5 0.400226 1 C pz - 35 -0.346696 6 Cl px 31 0.344060 6 Cl px - 37 0.233258 6 Cl pz 33 -0.232032 6 Cl pz + 9 0.867974 1 C pz 7 0.839910 1 C px + 37 -0.566045 6 Cl pz 5 -0.551114 1 C pz + 19 -0.492232 3 H s 3 -0.434923 1 C px + 23 0.357039 5 H s 20 0.354563 3 H s + 35 -0.333485 6 Cl px 33 0.263924 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.928449D-01 + MO Center= -2.4D-01, 4.1D-01, -2.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.565076 1 C px 9 -1.261329 1 C pz + 21 -0.620376 4 H s 24 0.604047 5 H s + 3 -0.567439 1 C px 5 0.486010 1 C pz + 22 -0.465398 4 H s 23 0.416123 5 H s + 8 -0.388759 1 C py 37 0.277234 6 Cl pz center of mass -------------- - x = 0.07380095 y = 0.05412005 z = 0.14126024 + x = -0.49245374 y = -0.31561900 z = 0.34444645 moments of inertia (a.u.) ------------------ - 967.671366212531 118.690974141495 0.126563401355 - 118.690974141495 27.200893237098 -4.666134921982 - 0.126563401355 -4.666134921982 981.504864299236 + 413.280295586477 -114.104219872504 -168.132771690883 + -114.104219872504 387.956165154744 -135.036753268233 + -168.132771690883 -135.036753268233 274.337922757178 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 7.09 1.99 0.38 1.90 1.24 1.58 + 2 F 9 9.83 1.98 0.42 2.48 1.57 3.38 + 3 H 1 0.63 0.52 0.11 + 4 H 1 0.75 0.49 0.26 + 5 H 1 0.74 0.53 0.21 + 6 Cl 17 16.96 2.00 1.96 5.91 1.12 3.15 0.84 1.99 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -55385,19 +54165,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.425327 0.000000 2.222150 - 1 0 1 0 2.231997 0.000000 3.447036 - 1 0 0 1 -0.294547 0.000000 4.521452 + 1 1 0 0 -0.943507 0.000000 -17.675506 + 1 0 1 0 -0.322804 0.000000 -8.658045 + 1 0 0 1 -2.871252 0.000000 9.411268 - 2 2 0 0 -20.462519 0.000000 12.936130 - 2 1 1 0 2.738378 0.000000 -57.146966 - 2 1 0 1 0.006866 0.000000 0.342927 - 2 0 2 0 -41.121569 0.000000 466.234809 - 2 0 1 1 0.021961 0.000000 2.068524 - 2 0 0 2 -20.110082 0.000000 6.744451 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -21.650091 0.000000 70.805726 + 2 1 1 0 -3.189870 0.000000 58.504347 + 2 1 0 1 -5.482916 0.000000 74.902883 + 2 0 2 0 -22.293358 0.000000 78.947634 + 2 0 1 1 -4.447032 0.000000 59.348395 + 2 0 0 2 -29.864433 0.000000 132.437960 NWChem Gradients Module ----------------------- @@ -55414,42 +54191,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.289947 2.216138 -0.071463 0.001184 -0.026230 -0.003897 - 2 F -0.488621 4.966439 0.281628 0.010629 0.020627 0.023067 - 3 H 0.738399 1.822959 1.572957 -0.011464 0.024199 -0.013355 - 4 H 0.740469 1.680325 -1.759034 0.001694 -0.012520 -0.003874 - 5 H -2.106705 1.271979 -0.084517 -0.001378 -0.012382 -0.002215 - 6 Cl 0.528662 -3.489589 0.158010 -0.000665 0.006306 0.000275 + 1 C -0.617415 0.914339 -0.827843 -0.019081 -0.145895 0.198309 + 2 F 1.553165 1.301788 3.487545 -0.031051 -0.004312 -0.074375 + 3 H 0.167586 1.193368 0.661016 -0.116037 -0.042899 -0.181464 + 4 H 0.656476 1.036222 -2.291780 -0.017942 -0.041616 0.035699 + 5 H -2.176057 1.854221 -0.683936 0.077465 -0.101122 0.021453 + 6 Cl -1.564559 -1.761411 -0.864404 0.106646 0.335843 0.000377 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.36 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.36 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75436511139151 - neb: running bead 3 + string: finished bead 9 energy= -595.494393 + string: running bead 10 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61754590 0.91440632 -0.82781123 2.000 + 2 2.05658069 1.42222698 4.59323745 1.720 + 3 0.28824913 1.05127378 1.02855449 1.300 + 4 0.66204448 1.05539598 -2.39556347 1.300 + 5 -2.26523242 2.07868907 -1.04525349 1.300 + 6 -1.90197383 -2.51117415 -1.01286528 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 30, 0 ) 0 + 3 ( 10, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 115 + molecular surface = 109.020 angstrom**2 + molecular volume = 67.119 angstrom**3 + G(cav/disp) = 1.405 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -55458,31 +54260,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32466341 2.07224502 -0.17652039 2.000 - 2 -0.31719265 5.03172631 0.59334729 1.720 - 3 0.65934381 1.88263992 1.46245257 1.300 - 4 0.69295288 1.57478269 -1.88208446 1.300 - 5 -2.17602853 1.17343423 -0.20270481 1.300 - 6 0.58784442 -3.26657673 0.30309076 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 381 ) 381 - 3 ( 8, 118 ) 118 - 4 ( 11, 146 ) 146 - 5 ( 14, 138 ) 138 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.635 angstrom**2 - molecular volume = 55.934 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -55518,7 +54295,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 124.2s + Forming initial guess at 124.7s Loading old vectors from job with title : @@ -55526,459 +54303,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 124.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.703D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7190196705 5.96D-02 1.48D-02 121.9 - 2 -595.7192866930 1.64D-03 6.66D-04 122.0 - 3 -595.7192862731 1.68D-04 9.10D-05 122.1 - 4 -595.7192862973 2.58D-05 1.17D-05 122.2 - 5 -595.7192863793 2.37D-06 9.81D-07 122.2 - 6 -595.7192862671 4.57D-07 1.86D-07 122.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7192862671 - (electrostatic) solvation energy = 595.7192862671 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.719286267102 - One-electron energy = -1001.857571866733 - Two-electron energy = 318.563177253566 - Nuclear repulsion energy = 81.018775672085 - COSMO energy = 6.556332673981 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9741 - 2 -26.0680 - 3 -11.2293 - 4 -10.3631 - 5 -7.8259 - 6 -7.8258 - 7 -7.8258 - 8 -1.4637 - 9 -0.9556 - 10 -0.9261 - 11 -0.6454 - 12 -0.6122 - 13 -0.5503 - 14 -0.5126 - 15 -0.5004 - 16 -0.3643 - 17 -0.3640 - 18 -0.3590 - 19 0.2479 - 20 0.3089 - 21 0.3580 - 22 0.3794 - 23 0.7397 - 24 0.8643 - 25 0.8662 - 26 0.8952 - 27 0.9450 - 28 0.9569 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.463742D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.788134 2 F s 10 -0.248095 2 F s - 11 0.236968 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.556134D-01 - MO Center= 1.2D-01, -5.7D-01, 7.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.423511 6 Cl s 34 0.421090 6 Cl s - 6 0.365861 1 C s 26 -0.353059 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.260824D-01 - MO Center= 4.9D-02, -6.9D-02, 4.6D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.462010 1 C s 34 -0.378240 6 Cl s - 30 -0.357055 6 Cl s 26 0.302870 6 Cl s - 15 -0.174875 2 F s 2 0.169217 1 C s - 1 -0.158977 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.454001D-01 - MO Center= -1.3D-01, 1.5D+00, 6.0D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.291109 1 C pz 9 0.222824 1 C pz - 17 -0.201312 2 F py 19 0.194488 3 H s - 18 0.190266 2 F pz 13 -0.178012 2 F py - 14 0.176657 2 F pz 3 0.150213 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.121992D-01 - MO Center= -2.3D-01, 1.6D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.297666 2 F px 12 0.272262 2 F px - 3 0.270152 1 C px 7 0.258559 1 C px - 23 -0.167806 5 H s 21 0.163803 4 H s - 18 -0.162162 2 F pz 5 -0.150131 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.502877D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.385828 2 F pz 14 0.331570 2 F pz - 17 0.321631 2 F py 13 0.268552 2 F py - 4 -0.202127 1 C py 8 -0.177275 1 C py - 16 0.163667 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.126047D-01 - MO Center= -2.2D-01, 2.0D+00, 6.0D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.433155 2 F px 12 0.369674 2 F px - 18 -0.251176 2 F pz 3 -0.214689 1 C px - 14 -0.214462 2 F pz 22 -0.186882 4 H s - 24 0.187119 5 H s 23 0.165000 5 H s - 21 -0.162941 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.003869D-01 - MO Center= -9.5D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.341119 2 F py 18 -0.299868 2 F pz - 13 0.283556 2 F py 14 -0.257422 2 F pz - 16 -0.232117 2 F px 5 0.212880 1 C pz - 12 -0.197808 2 F px 19 0.198034 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.643093D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.570094 6 Cl pz 33 0.540397 6 Cl pz - 29 -0.258591 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.639727D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.568861 6 Cl px 31 0.539714 6 Cl px - 27 -0.258201 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.590220D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574233 6 Cl py 32 0.547385 6 Cl py - 28 -0.261377 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.479225D-01 - MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.729707 1 C py 20 0.508411 3 H s - 17 0.426952 2 F py 15 -0.405428 2 F s - 4 0.370094 1 C py 9 -0.301537 1 C pz - 7 -0.264298 1 C px 13 0.254982 2 F py - 18 0.160843 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.089019D-01 - MO Center= -2.7D-01, 7.3D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.216205 1 C s 24 -1.241036 5 H s - 22 -1.234118 4 H s 20 -0.812695 3 H s - 8 -0.498870 1 C py 9 -0.201826 1 C pz - 1 -0.160896 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.580455D-01 - MO Center= -3.8D-01, 7.4D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.474203 5 H s 22 1.450550 4 H s - 7 -1.191655 1 C px 9 0.637384 1 C pz - 3 -0.279090 1 C px 8 -0.161810 1 C py - 5 0.151953 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.793985D-01 - MO Center= 2.7D-01, 9.7D-01, 5.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.086080 3 H s 9 -1.319610 1 C pz - 22 -0.729062 4 H s 6 -0.667990 1 C s - 7 -0.657593 1 C px 24 -0.610069 5 H s - 8 -0.367889 1 C py 5 -0.241768 1 C pz - 15 0.200531 2 F s 17 -0.196233 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.396902D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746614 6 Cl s 34 -1.600138 6 Cl s - 26 -0.419366 6 Cl s 6 -0.346613 1 C s - 4 -0.243856 1 C py 32 -0.193484 6 Cl py - 36 0.191677 6 Cl py 8 0.181127 1 C py - 20 0.159926 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.643002D-01 - MO Center= 1.9D-01, -1.2D+00, 1.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.019149 6 Cl pz 37 -0.936858 6 Cl pz - 9 -0.631535 1 C pz 31 -0.492295 6 Cl px - 35 0.452126 6 Cl px 29 -0.296603 6 Cl pz - 21 -0.292048 4 H s 5 0.222475 1 C pz - 7 0.195440 1 C px 22 -0.190219 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.661596D-01 - MO Center= 2.4D-01, -1.2D+00, 6.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.999922 6 Cl px 35 -0.921128 6 Cl px - 7 -0.593130 1 C px 33 0.464865 6 Cl pz - 37 -0.428638 6 Cl pz 9 -0.390291 1 C pz - 27 -0.290847 6 Cl px 23 -0.256816 5 H s - 20 0.254656 3 H s 19 0.237778 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.951629D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.063978 6 Cl py 36 -0.953028 6 Cl py - 4 -0.412625 1 C py 28 -0.310586 6 Cl py - 8 0.307169 1 C py 6 -0.301077 1 C s - 31 -0.248432 6 Cl px 35 0.226188 6 Cl px - 19 0.169454 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.449661D-01 - MO Center= -1.6D-01, 5.6D-01, -2.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.208847 1 C pz 7 0.719866 1 C px - 5 -0.610267 1 C pz 37 -0.454635 6 Cl pz - 33 0.451696 6 Cl pz 19 -0.447711 3 H s - 3 -0.387777 1 C px 23 0.279531 5 H s - 21 0.253195 4 H s 35 -0.245931 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.568545D-01 - MO Center= -6.1D-02, 7.2D-01, 3.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.069501 1 C px 9 -0.677663 1 C pz - 3 -0.609497 1 C px 21 -0.462041 4 H s - 23 0.441095 5 H s 35 -0.430830 6 Cl px - 31 0.420656 6 Cl px 5 0.379095 1 C pz - 37 0.273916 6 Cl pz 33 -0.268600 6 Cl pz - - - center of mass - -------------- - x = 0.14210536 y = 0.15799734 z = 0.27722470 - - moments of inertia (a.u.) - ------------------ - 922.149435201840 107.315479247686 -0.726570941821 - 107.315479247686 30.300816431121 -14.235962581700 - -0.726570941821 -14.235962581700 930.971089960888 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.563463 0.000000 4.366909 - 1 0 1 0 1.747056 0.000000 6.818059 - 1 0 0 1 -0.642632 0.000000 8.811209 - - 2 2 0 0 -20.355567 0.000000 13.062495 - 2 1 1 0 2.607976 0.000000 -51.265863 - 2 1 0 1 -0.039496 0.000000 1.780058 - 2 0 2 0 -41.172588 0.000000 442.429745 - 2 0 1 1 -0.287018 0.000000 7.395650 - 2 0 0 2 -20.129358 0.000000 10.639293 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.324663 2.072245 -0.176520 0.011079 -0.053010 -0.002874 - 2 F -0.317193 5.031726 0.593347 0.019241 0.042424 0.044565 - 3 H 0.659344 1.882640 1.462453 -0.025149 0.042698 -0.032175 - 4 H 0.692953 1.574783 -1.882084 -0.000070 -0.021017 -0.005075 - 5 H -2.176029 1.173434 -0.202705 -0.003856 -0.021797 -0.004873 - 6 Cl 0.587844 -3.266577 0.303091 -0.001246 0.010702 0.000431 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71928626710212 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35605047 1.84172521 -0.27388801 2.000 - 2 -0.16771941 5.15227374 0.88128233 1.720 - 3 0.58088900 2.00199638 1.36407797 1.300 - 4 0.67214552 1.48308273 -1.98606670 1.300 - 5 -2.23608620 1.07975697 -0.29591765 1.300 - 6 0.62907809 -3.09058359 0.40809302 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 404 ) 404 - 3 ( 8, 95 ) 95 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 90.036 angstrom**2 - molecular volume = 55.552 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 125.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 125.2s + Starting SCF solution at 124.7s @@ -55992,2524 +54317,284 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6685835962 2.99D-02 8.45D-03 122.9 - 2 -595.6686576105 4.66D-04 2.49D-04 123.0 - 3 -595.6686572492 5.75D-05 2.45D-05 123.1 - 4 -595.6686572110 5.83D-06 2.33D-06 123.1 - 5 -595.6686570844 1.46D-06 7.08D-07 123.2 - 6 -595.6686572677 2.69D-06 1.18D-06 123.3 - 7 -595.6686571277 6.24D-07 3.87D-07 123.3 + 1 -595.2715598115 1.48D+00 6.33D-01 124.7 + 2 -595.5645483479 1.68D+00 9.10D-01 124.8 + 3 -595.6300572919 9.96D-01 5.92D-01 124.9 + 4 -595.6478110061 4.28D-01 2.91D-01 125.0 + 5 -595.6496114146 1.16D-01 7.37D-02 125.1 + 6 -595.6498132168 9.84D-03 4.16D-03 125.1 + 7 -595.6498339508 9.20D-04 5.56D-04 125.3 + 8 -595.6498341563 2.87D-04 1.77D-04 125.5 + 9 -595.6498341782 9.16D-05 5.69D-05 125.8 + 10 -595.6498341778 2.93D-05 1.83D-05 126.0 + 11 -595.6498341810 9.38D-06 5.88D-06 126.1 + 12 -595.6498341783 3.00D-06 1.90D-06 126.3 + 13 -595.6498341977 5.50D-07 4.14D-07 126.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6686571277 - (electrostatic) solvation energy = 595.6686571277 (******** kcal/mol) + sol phase energy = -595.6498341977 + (electrostatic) solvation energy = 595.6498341977 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.668657127742 - One-electron energy = -1000.751075537685 - Two-electron energy = 318.214557060758 - Nuclear repulsion energy = 80.347289238651 - COSMO energy = 6.520572110534 + Total SCF energy = -595.649834197724 + One-electron energy = -1003.079031768337 + Two-electron energy = 319.291866506951 + Nuclear repulsion energy = 81.590012670862 + COSMO energy = 6.547318392800 - Time for solution = 0.5s + Time for solution = 1.8s Final eigenvalues ----------------- 1 - 1 -103.9813 - 2 -26.0003 - 3 -11.2433 - 4 -10.3703 - 5 -7.8333 - 6 -7.8329 - 7 -7.8329 - 8 -1.3913 - 9 -0.9697 - 10 -0.9285 - 11 -0.6449 - 12 -0.6067 - 13 -0.4853 - 14 -0.4852 - 15 -0.4573 - 16 -0.3698 - 17 -0.3694 - 18 -0.3585 - 19 0.1689 - 20 0.3050 - 21 0.3538 - 22 0.3797 - 23 0.7405 - 24 0.8515 - 25 0.8550 - 26 0.9179 - 27 0.9425 - 28 0.9468 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.391344D+00 - MO Center= -8.9D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.802667 2 F s 10 -0.250640 2 F s - 11 0.237549 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.696737D-01 - MO Center= 9.6D-02, -4.2D-01, 5.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.404175 6 Cl s 6 0.394043 1 C s - 34 0.390777 6 Cl s 26 -0.334454 6 Cl s - 2 0.153483 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.285073D-01 - MO Center= 7.3D-02, -2.6D-01, 4.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.445162 1 C s 34 -0.408465 6 Cl s - 30 -0.380649 6 Cl s 26 0.323770 6 Cl s - 2 0.171100 1 C s 1 -0.155515 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.448551D-01 - MO Center= -1.2D-01, 1.2D+00, 3.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.331446 1 C pz 19 0.238907 3 H s - 9 0.237313 1 C pz 3 0.183664 1 C px - 17 -0.168119 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.067068D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.335671 1 C px 7 0.265477 1 C px - 21 0.221311 4 H s 23 -0.219628 5 H s - 5 -0.197033 1 C pz 22 0.159006 4 H s - 24 -0.157390 5 H s 9 -0.155889 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.853250D-01 - MO Center= -9.5D-02, 2.5D+00, 4.2D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.464075 2 F pz 14 0.393732 2 F pz - 16 0.358994 2 F px 12 0.304549 2 F px - 6 -0.154675 1 C s - - Vector 14 Occ=2.000000D+00 E=-4.852086D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.477704 2 F px 12 0.404846 2 F px - 18 -0.365028 2 F pz 14 -0.309426 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.572977D-01 - MO Center= -4.7D-02, 1.8D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.491431 2 F py 13 0.408440 2 F py - 8 -0.193074 1 C py 32 0.162400 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.698302D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.542490 6 Cl pz 33 0.518429 6 Cl pz - 29 -0.247632 6 Cl pz 35 0.203155 6 Cl px - 31 0.193957 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.693901D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.538662 6 Cl px 31 0.515529 6 Cl px - 27 -0.246143 6 Cl px 37 -0.203620 6 Cl pz - 33 -0.194880 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.585438D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.556043 6 Cl py 32 0.521040 6 Cl py - 28 -0.249195 6 Cl py 17 -0.210301 2 F py - 13 -0.166948 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.689256D-01 - MO Center= -1.9D-01, 1.3D+00, -7.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.656039 1 C py 4 0.415746 1 C py - 17 0.346501 2 F py 15 -0.250552 2 F s - 13 0.226720 2 F py 6 0.180857 1 C s - 7 -0.176576 1 C px 18 0.174503 2 F pz - 36 0.163194 6 Cl py 9 -0.155955 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.050410D-01 - MO Center= -3.1D-01, 6.9D-01, -4.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.188337 1 C s 22 -1.278037 4 H s - 24 -1.257205 5 H s 20 -0.681808 3 H s - 8 -0.407489 1 C py 9 -0.274708 1 C pz - 1 -0.156083 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.537674D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.507885 4 H s 24 -1.508198 5 H s - 7 -1.195005 1 C px 9 0.716026 1 C pz - 3 -0.267495 1 C px 8 -0.162057 1 C py - 5 0.159191 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.796637D-01 - MO Center= 2.6D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.273393 3 H s 9 -1.341036 1 C pz - 7 -0.759252 1 C px 6 -0.742747 1 C s - 24 -0.671194 5 H s 22 -0.624443 4 H s - 8 -0.345505 1 C py 5 -0.217611 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.405327D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751624 6 Cl s 34 -1.604912 6 Cl s - 26 -0.420014 6 Cl s 6 -0.307527 1 C s - 32 -0.253341 6 Cl py 36 0.245717 6 Cl py - 4 -0.188269 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.515227D-01 - MO Center= 1.2D-01, -9.5D-01, 6.6D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.029922 6 Cl pz 37 -0.932562 6 Cl pz - 9 -0.852860 1 C pz 5 0.326226 1 C pz - 19 0.304279 3 H s 20 0.301267 3 H s - 29 -0.300707 6 Cl pz 21 -0.242745 4 H s - 7 -0.210498 1 C px 32 0.203145 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.550251D-01 - MO Center= 2.6D-01, -9.9D-01, 1.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.043730 6 Cl px 35 -0.948490 6 Cl px - 7 -0.713304 1 C px 23 -0.308614 5 H s - 27 -0.304440 6 Cl px 3 0.293781 1 C px - 33 -0.216869 6 Cl pz 21 0.212917 4 H s - 24 -0.209076 5 H s 32 0.202745 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 9.179064D-01 - MO Center= 2.4D-01, -1.2D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.080574 6 Cl py 36 -1.009284 6 Cl py - 28 -0.312232 6 Cl py 31 -0.302285 6 Cl px - 35 0.286951 6 Cl px 6 -0.264872 1 C s - 33 -0.259954 6 Cl pz 37 0.248701 6 Cl pz - 4 -0.241279 1 C py 19 0.234898 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.424694D-01 - MO Center= -1.0D-01, 2.5D-01, -2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.043794 1 C pz 7 0.859829 1 C px - 5 -0.521830 1 C pz 37 -0.465297 6 Cl pz - 3 -0.461193 1 C px 33 0.453870 6 Cl pz - 36 -0.371985 6 Cl py 19 -0.365131 3 H s - 23 0.352524 5 H s 35 -0.354256 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.467815D-01 - MO Center= -6.4D-02, 4.3D-01, 5.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.942328 1 C px 9 -0.838635 1 C pz - 3 -0.519144 1 C px 35 -0.486139 6 Cl px - 21 -0.466326 4 H s 31 0.465851 6 Cl px - 5 0.451572 1 C pz 37 0.414361 6 Cl pz - 33 -0.400550 6 Cl pz 23 0.364314 5 H s - - - center of mass - -------------- - x = 0.19637983 y = 0.23933742 z = 0.38848342 - - moments of inertia (a.u.) - ------------------ - 899.530830985366 95.772528098304 -2.196141313877 - 95.772528098304 36.074160542740 -29.153875129391 - -2.196141313877 -29.153875129391 901.593060194590 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.42 1.45 1.10 1.38 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.686664 0.000000 6.065498 - 1 0 1 0 0.947119 0.000000 9.445730 - 1 0 0 1 -1.033931 0.000000 12.307888 - - 2 2 0 0 -20.083141 0.000000 13.530660 - 2 1 1 0 2.369027 0.000000 -45.018067 - 2 1 0 1 -0.122623 0.000000 3.738264 - 2 0 2 0 -43.188981 0.000000 429.017450 - 2 0 1 1 -1.252938 0.000000 15.863595 - 2 0 0 2 -20.208411 0.000000 16.163930 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.356050 1.841725 -0.273888 0.009141 -0.041456 0.006948 - 2 F -0.167719 5.152274 0.881282 0.019991 0.035185 0.042829 - 3 H 0.580889 2.001996 1.364078 -0.030238 0.033612 -0.044331 - 4 H 0.672146 1.483083 -1.986067 -0.001019 -0.019796 -0.001596 - 5 H -2.236086 1.079757 -0.295918 0.003464 -0.018987 -0.004404 - 6 Cl 0.629078 -3.090584 0.408093 -0.001338 0.011441 0.000554 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66865712774177 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36392409 1.58145034 -0.34669397 2.000 - 2 -0.02768359 5.27700703 1.15221307 1.720 - 3 0.49155921 2.14817617 1.25169364 1.300 - 4 0.64786018 1.39557344 -2.07362738 1.300 - 5 -2.28423647 0.99446541 -0.37647020 1.300 - 6 0.65868128 -2.92842096 0.49046579 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 178 ) 178 - 2 ( 26, 424 ) 424 - 3 ( 8, 78 ) 78 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 110 - molecular surface = 90.610 angstrom**2 - molecular volume = 55.897 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 126.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 126.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6369364405 4.37D-02 1.26D-02 123.9 - 2 -595.6371197553 2.25D-03 1.59D-03 124.0 - 3 -595.6371214589 3.51D-04 2.78D-04 124.1 - 4 -595.6371212016 6.14D-05 4.70D-05 124.2 - 5 -595.6371211121 8.35D-06 4.83D-06 124.3 - 6 -595.6371212431 1.75D-06 1.16D-06 124.3 - 7 -595.6371212040 3.21D-07 1.81D-07 124.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6371212040 - (electrostatic) solvation energy = 595.6371212040 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.637121203991 - One-electron energy = -1000.602764298232 - Two-electron energy = 318.287295005741 - Nuclear repulsion energy = 80.210737113479 - COSMO energy = 6.467610975020 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0024 - 2 -25.9081 - 3 -11.2521 - 4 -10.3915 - 5 -7.8547 - 6 -7.8537 - 7 -7.8537 - 8 -1.3178 - 9 -0.9930 - 10 -0.9333 - 11 -0.6481 - 12 -0.6214 - 13 -0.4256 - 14 -0.4214 - 15 -0.4148 - 16 -0.3847 - 17 -0.3843 - 18 -0.3534 - 19 0.1246 - 20 0.3011 - 21 0.3501 - 22 0.4011 - 23 0.7386 - 24 0.8319 - 25 0.8382 - 26 0.9239 - 27 0.9402 - 28 0.9447 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.317761D+00 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814505 2 F s 10 -0.251571 2 F s - 11 0.233361 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.930116D-01 - MO Center= 1.2D-01, -5.6D-01, 7.4D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.430911 6 Cl s 34 0.401114 6 Cl s - 6 0.376229 1 C s 26 -0.352974 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.332629D-01 - MO Center= 3.4D-02, -1.4D-01, 4.2D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.475457 1 C s 34 -0.391061 6 Cl s - 30 -0.358195 6 Cl s 26 0.304972 6 Cl s - 2 0.187212 1 C s 1 -0.166494 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.481041D-01 - MO Center= -1.1D-01, 1.0D+00, 5.7D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345575 1 C pz 9 0.253890 1 C pz - 19 0.252815 3 H s 3 0.192109 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.214468D-01 - MO Center= -2.9D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349987 1 C px 7 0.257383 1 C px - 21 0.233570 4 H s 23 -0.229353 5 H s - 5 -0.209490 1 C pz 22 0.162844 4 H s - 24 -0.159782 5 H s 9 -0.154362 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.255738D-01 - MO Center= 9.9D-02, 8.4D-01, 3.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.334256 6 Cl py 18 0.311459 2 F pz - 36 0.306557 6 Cl py 14 0.256451 2 F pz - 17 0.229463 2 F py 8 -0.218862 1 C py - 13 0.188607 2 F py 28 -0.158644 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.213823D-01 - MO Center= -1.7D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536396 2 F px 12 0.439978 2 F px - 18 -0.320465 2 F pz 14 -0.262776 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.148381D-01 - MO Center= 1.2D-02, 2.3D+00, 5.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.381728 2 F pz 17 -0.340635 2 F py - 14 0.314186 2 F pz 13 -0.282668 2 F py - 16 0.281929 2 F px 12 0.232443 2 F px - 20 0.185678 3 H s 6 -0.178473 1 C s - 36 -0.161140 6 Cl py 32 -0.153975 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.846959D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.527852 6 Cl pz 33 0.518004 6 Cl pz - 29 -0.245991 6 Cl pz 35 0.206630 6 Cl px - 31 0.202211 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.843295D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.526101 6 Cl px 31 0.517468 6 Cl px - 27 -0.245580 6 Cl px 37 -0.212773 6 Cl pz - 33 -0.209398 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.533570D-01 - MO Center= 1.7D-01, 6.0D-01, 4.3D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.432407 6 Cl py 17 0.414082 2 F py - 32 -0.389120 6 Cl py 13 0.331156 2 F py - 28 0.186430 6 Cl py 18 0.167348 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.245744D-01 - MO Center= -1.5D-01, 8.7D-01, -1.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.689049 1 C py 4 0.430722 1 C py - 36 0.276500 6 Cl py 17 0.226374 2 F py - 32 0.181808 6 Cl py 7 -0.160623 1 C px - 13 0.153806 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.011189D-01 - MO Center= -3.9D-01, 6.3D-01, -5.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.144813 1 C s 22 -1.329179 4 H s - 24 -1.318279 5 H s 20 -0.455339 3 H s - 9 -0.417408 1 C pz 8 -0.250171 1 C py - 7 -0.200789 1 C px 1 -0.154699 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.500664D-01 - MO Center= -4.3D-01, 6.3D-01, -6.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.548767 4 H s 24 -1.550923 5 H s - 7 -1.236797 1 C px 9 0.729420 1 C pz - 3 -0.262745 1 C px 8 -0.165873 1 C py - 5 0.154716 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.011102D-01 - MO Center= 2.7D-01, 1.1D+00, 6.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.395612 3 H s 9 -1.319243 1 C pz - 6 -0.928794 1 C s 7 -0.722268 1 C px - 24 -0.573674 5 H s 22 -0.535393 4 H s - 8 -0.469631 1 C py 5 -0.202235 1 C pz - 15 -0.174985 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.385648D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743558 6 Cl s 34 -1.612298 6 Cl s - 26 -0.414173 6 Cl s 32 -0.322563 6 Cl py - 36 0.292715 6 Cl py 6 -0.256612 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.318781D-01 - MO Center= 1.5D-01, -8.9D-01, 8.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.948904 6 Cl pz 37 -0.842662 6 Cl pz - 9 -0.774960 1 C pz 31 0.329166 6 Cl px - 5 0.325685 1 C pz 19 0.324575 3 H s - 7 -0.294122 1 C px 32 0.291639 6 Cl py - 35 -0.292119 6 Cl px 29 -0.277791 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.381557D-01 - MO Center= 2.5D-01, -9.0D-01, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.975140 6 Cl px 35 -0.873501 6 Cl px - 7 -0.683139 1 C px 33 -0.391193 6 Cl pz - 37 0.351430 6 Cl pz 3 0.299958 1 C px - 23 -0.295604 5 H s 27 -0.284892 6 Cl px - 21 0.258659 4 H s 9 0.251692 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.238535D-01 - MO Center= 1.9D-01, -1.0D+00, 1.0D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.159465 6 Cl py 32 1.108037 6 Cl py - 34 -0.493469 6 Cl s 30 0.451935 6 Cl s - 28 -0.313910 6 Cl py 8 -0.301080 1 C py - 21 0.299859 4 H s 23 0.288182 5 H s - 35 0.257193 6 Cl px 31 -0.249375 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.401593D-01 - MO Center= 5.0D-02, 2.7D-01, 1.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.245022 1 C px 35 -0.660770 6 Cl px - 3 -0.650130 1 C px 31 0.608721 6 Cl px - 23 0.449955 5 H s 9 -0.395289 1 C pz - 21 -0.354721 4 H s 37 0.219579 6 Cl pz - 5 0.209444 1 C pz 33 -0.201324 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.446999D-01 - MO Center= -1.4D-01, 7.2D-02, -1.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.301513 1 C pz 37 -0.697112 6 Cl pz - 5 -0.667610 1 C pz 33 0.650190 6 Cl pz - 7 0.420467 1 C px 19 -0.408192 3 H s - 21 0.285239 4 H s 20 -0.242010 3 H s - 3 -0.238678 1 C px 35 -0.231280 6 Cl px - - - center of mass - -------------- - x = 0.24621453 y = 0.31022007 z = 0.48808185 - - moments of inertia (a.u.) - ------------------ - 884.604737228198 82.716520556903 -4.047130783255 - 82.716520556903 43.214941929040 -47.679953647941 - -4.047130783255 -47.679953647941 878.426267414774 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.18 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.782121 0.000000 7.620068 - 1 0 1 0 -0.327556 0.000000 11.736824 - 1 0 0 1 -1.488016 0.000000 15.429268 - - 2 2 0 0 -19.764658 0.000000 14.056269 - 2 1 1 0 1.725656 0.000000 -37.870681 - 2 1 0 1 -0.239826 0.000000 6.093784 - 2 0 2 0 -46.327408 0.000000 418.964425 - 2 0 1 1 -3.185631 0.000000 26.436090 - 2 0 0 2 -20.533492 0.000000 22.767396 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.363924 1.581450 -0.346694 0.006690 0.010653 0.015237 - 2 F -0.027684 5.277007 1.152213 0.010851 0.012648 0.022164 - 3 H 0.491559 2.148176 1.251694 -0.024524 0.001431 -0.042501 - 4 H 0.647860 1.395573 -2.073627 -0.001918 -0.014090 0.004812 - 5 H -2.284236 0.994465 -0.376470 0.008709 -0.013122 -0.001394 - 6 Cl 0.658681 -2.928421 0.490466 0.000192 0.002480 0.001681 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63712120399100 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36621435 1.34857083 -0.40278225 2.000 - 2 0.12086072 5.37322366 1.43159883 1.720 - 3 0.38594674 2.28621576 1.10990910 1.300 - 4 0.61670595 1.30018758 -2.15454911 1.300 - 5 -2.32311957 0.90460518 -0.46378204 1.300 - 6 0.68807702 -2.74455157 0.57718643 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 26, 444 ) 444 - 3 ( 7, 47 ) 47 - 4 ( 13, 155 ) 155 - 5 ( 14, 147 ) 147 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.469 angstrom**2 - molecular volume = 55.856 angstrom**3 - G(cav/disp) = 1.312 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 127.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 127.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6336144341 9.89D-02 3.59D-02 125.0 - 2 -595.6351843954 1.48D-02 7.51D-03 125.1 - 3 -595.6352424213 2.67D-03 1.71D-03 125.2 - 4 -595.6352398664 4.98D-04 3.40D-04 125.3 - 5 -595.6352394076 9.56D-05 6.72D-05 125.3 - 6 -595.6352389450 1.72D-05 1.19D-05 125.4 - 7 -595.6352390377 2.21D-06 1.50D-06 125.5 - 8 -595.6352389992 5.33D-07 3.29D-07 125.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6352389992 - (electrostatic) solvation energy = 595.6352389992 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.635238999207 - One-electron energy = -1001.817896202609 - Two-electron energy = 318.917455869714 - Nuclear repulsion energy = 80.844054448930 - COSMO energy = 6.421146884759 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0321 - 2 -25.8454 - 3 -11.2404 - 4 -10.4217 - 5 -7.8850 - 6 -7.8834 - 7 -7.8834 - 8 -1.2700 - 9 -1.0206 - 10 -0.9292 - 11 -0.6336 - 12 -0.6177 - 13 -0.4307 - 14 -0.4063 - 15 -0.4050 - 16 -0.3752 - 17 -0.3705 - 18 -0.3412 - 19 0.1206 - 20 0.3036 - 21 0.3499 - 22 0.4427 - 23 0.7344 - 24 0.8168 - 25 0.8242 - 26 0.9064 - 27 0.9432 - 28 0.9531 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.270047D+00 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820296 2 F s 10 -0.251932 2 F s - 11 0.230164 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.020631D+00 - MO Center= 1.9D-01, -7.9D-01, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.479759 6 Cl s 34 0.430721 6 Cl s - 26 -0.389332 6 Cl s 6 0.327655 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.292330D-01 - MO Center= -4.1D-02, 1.1D-01, -7.9D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.537085 1 C s 34 -0.343165 6 Cl s - 30 -0.305301 6 Cl s 26 0.259421 6 Cl s - 2 0.199590 1 C s 1 -0.182487 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.336290D-01 - MO Center= -1.1D-01, 9.1D-01, -2.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.339642 1 C pz 9 0.264367 1 C pz - 19 0.250170 3 H s 3 0.175978 1 C px - 4 0.152484 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.176985D-01 - MO Center= -3.0D-01, 6.3D-01, -4.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.350365 1 C px 7 0.260818 1 C px - 21 0.230375 4 H s 23 -0.229984 5 H s - 5 -0.201469 1 C pz 22 0.164243 4 H s - 24 -0.159765 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.307363D-01 - MO Center= 2.3D-01, -6.2D-01, 2.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.466675 6 Cl py 36 0.435157 6 Cl py - 28 -0.222033 6 Cl py 8 -0.176831 1 C py - 17 0.160001 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.062715D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.499430 6 Cl pz 37 0.488250 6 Cl pz - 31 0.255273 6 Cl px 35 0.249639 6 Cl px - 29 -0.235160 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.049580D-01 - MO Center= 3.5D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.503151 6 Cl px 35 0.491837 6 Cl px - 33 -0.268821 6 Cl pz 37 -0.262736 6 Cl pz - 27 -0.236717 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.751727D-01 - MO Center= 6.3D-02, 2.8D+00, 7.5D-01, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548511 2 F px 12 0.439544 2 F px - 18 -0.318996 2 F pz 14 -0.255614 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.704943D-01 - MO Center= 7.0D-02, 2.7D+00, 7.4D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.497199 2 F pz 14 0.396912 2 F pz - 16 0.317305 2 F px 12 0.254770 2 F px - 20 0.232577 3 H s 17 -0.194332 2 F py - 6 -0.178139 1 C s 13 -0.165163 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.411639D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.535253 2 F py 13 0.430174 2 F py - 36 -0.250436 6 Cl py 6 0.220045 1 C s - 32 -0.214400 6 Cl py 18 0.197148 2 F pz - 9 0.157846 1 C pz 14 0.155535 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.206278D-01 - MO Center= -9.8D-02, 4.2D-01, -1.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.743719 1 C py 36 0.416589 6 Cl py - 4 0.406016 1 C py 32 0.236181 6 Cl py - 6 -0.192104 1 C s 7 -0.181381 1 C px - 34 0.168334 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.035921D-01 - MO Center= -3.9D-01, 5.9D-01, -6.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.100015 1 C s 22 -1.399623 4 H s - 24 -1.308897 5 H s 9 -0.553031 1 C pz - 20 -0.318551 3 H s 7 -0.252855 1 C px - 1 -0.150979 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.499466D-01 - MO Center= -5.0D-01, 5.7D-01, -6.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.591872 5 H s 22 1.518132 4 H s - 7 -1.263409 1 C px 9 0.720416 1 C pz - 3 -0.256856 1 C px 8 -0.168239 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.426714D-01 - MO Center= 2.4D-01, 1.2D+00, 6.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.452221 3 H s 9 -1.243873 1 C pz - 6 -1.077401 1 C s 8 -0.680272 1 C py - 7 -0.646138 1 C px 24 -0.478087 5 H s - 22 -0.441414 4 H s 15 -0.304251 2 F s - 17 0.270662 2 F py 5 -0.193315 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.343671D-01 - MO Center= 4.5D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724281 6 Cl s 34 -1.626294 6 Cl s - 26 -0.402768 6 Cl s 32 -0.393478 6 Cl py - 36 0.324640 6 Cl py 6 -0.217911 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.167841D-01 - MO Center= 2.2D-01, -9.4D-01, 1.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.935137 6 Cl pz 37 -0.823989 6 Cl pz - 9 -0.574104 1 C pz 32 0.384215 6 Cl py - 31 0.378777 6 Cl px 36 -0.361186 6 Cl py - 35 -0.330434 6 Cl px 19 0.308701 3 H s - 5 0.278724 1 C pz 29 -0.273301 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.241771D-01 - MO Center= 2.8D-01, -9.7D-01, 2.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.981935 6 Cl px 35 -0.879341 6 Cl px - 7 -0.542144 1 C px 33 -0.462848 6 Cl pz - 37 0.416872 6 Cl pz 27 -0.286114 6 Cl px - 3 0.259559 1 C px 23 -0.257798 5 H s - 9 0.252370 1 C pz 21 0.245700 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.063815D-01 - MO Center= 1.4D-01, -7.2D-01, 7.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.217127 6 Cl py 32 -1.000831 6 Cl py - 34 0.809654 6 Cl s 30 -0.647332 6 Cl s - 8 0.636652 1 C py 35 -0.348972 6 Cl px - 9 -0.297100 1 C pz 31 0.296789 6 Cl px - 21 -0.290647 4 H s 37 -0.291023 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.432080D-01 - MO Center= 8.7D-03, 2.9D-01, 2.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.243822 1 C px 3 -0.633006 1 C px - 35 -0.609645 6 Cl px 9 -0.602597 1 C pz - 31 0.510259 6 Cl px 23 0.448672 5 H s - 21 -0.407568 4 H s 37 0.312646 6 Cl pz - 5 0.308118 1 C pz 33 -0.263678 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.531224D-01 - MO Center= -1.3D-01, 7.1D-02, -1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.269588 1 C pz 5 -0.659895 1 C pz - 37 -0.659966 6 Cl pz 7 0.578944 1 C px - 33 0.557577 6 Cl pz 8 0.435052 1 C py - 19 -0.431604 3 H s 3 -0.321966 1 C px - 35 -0.311024 6 Cl px 31 0.264575 6 Cl px - - - center of mass - -------------- - x = 0.29905543 y = 0.38871661 z = 0.59468893 - - moments of inertia (a.u.) - ------------------ - 865.384322820399 68.066585755765 -6.853867142000 - 68.066585755765 52.516316054331 -67.591471977140 - -6.853867142000 -67.591471977140 849.358574444068 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.844210 0.000000 9.267303 - 1 0 1 0 -1.650094 0.000000 14.284070 - 1 0 0 1 -1.866398 0.000000 18.771443 - - 2 2 0 0 -19.583778 0.000000 14.910959 - 2 1 1 0 0.676742 0.000000 -29.639675 - 2 1 0 1 -0.433828 0.000000 9.370836 - 2 0 2 0 -47.959387 0.000000 406.544809 - 2 0 1 1 -5.395509 0.000000 38.358253 - 2 0 0 2 -21.244223 0.000000 31.171203 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.366214 1.348571 -0.402782 -0.030602 0.064456 -0.074527 - 2 F 0.120861 5.373224 1.431599 0.001444 0.003102 0.004318 - 3 H 0.385947 2.286216 1.109909 -0.014218 -0.024864 -0.031630 - 4 H 0.616706 1.300188 -2.154549 -0.001034 -0.007560 0.005989 - 5 H -2.323120 0.904605 -0.463782 0.042227 -0.024141 0.093128 - 6 Cl 0.688077 -2.744552 0.577186 0.002183 -0.010994 0.002722 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63523899920665 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38333888 1.18036723 -0.46789748 2.000 - 2 0.28869544 5.45506819 1.74226276 1.720 - 3 0.27195271 2.38781077 0.94514101 1.300 - 4 0.57622030 1.18762437 -2.24223461 1.300 - 5 -2.36111078 0.80082226 -0.56909445 1.300 - 6 0.72983772 -2.54344139 0.68940373 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 175 ) 175 - 2 ( 28, 464 ) 464 - 3 ( 5, 24 ) 24 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 461 ) 461 - number of -cosmo- surface points = 110 - molecular surface = 89.820 angstrom**2 - molecular volume = 55.413 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 128.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 128.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.881D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6421607099 7.17D-02 2.46D-02 126.2 - 2 -595.6426655652 4.49D-03 3.71D-03 126.2 - 3 -595.6426695874 9.76D-04 8.24D-04 126.3 - 4 -595.6426687904 2.11D-04 1.78D-04 126.4 - 5 -595.6426687209 4.49D-05 3.80D-05 126.5 - 6 -595.6426685772 7.54D-06 6.09D-06 126.6 - 7 -595.6426687224 1.88D-06 1.22D-06 126.6 - 8 -595.6426686642 5.77D-07 2.75D-07 126.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6426686642 - (electrostatic) solvation energy = 595.6426686642 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.642668664231 - One-electron energy = -1003.212860958703 - Two-electron energy = 319.556433470363 - Nuclear repulsion energy = 81.604682762104 - COSMO energy = 6.409076062004 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0550 - 2 -25.8214 + 1 -104.0831 + 2 -25.8045 3 -11.2268 - 4 -10.4455 - 5 -7.9090 - 6 -7.9066 - 7 -7.9066 - 8 -1.2490 - 9 -1.0470 - 10 -0.9213 - 11 -0.6171 - 12 -0.6089 - 13 -0.4506 - 14 -0.4217 - 15 -0.4199 - 16 -0.3562 - 17 -0.3544 - 18 -0.3328 - 19 0.1334 - 20 0.3056 - 21 0.3481 - 22 0.4803 - 23 0.7316 - 24 0.8105 - 25 0.8168 - 26 0.8844 - 27 0.9469 - 28 0.9600 + 4 -10.4765 + 5 -7.9403 + 6 -7.9368 + 7 -7.9368 + 8 -1.2320 + 9 -1.0962 + 10 -0.9128 + 11 -0.6079 + 12 -0.6035 + 13 -0.4957 + 14 -0.4394 + 15 -0.4389 + 16 -0.3433 + 17 -0.3431 + 18 -0.3301 + 19 0.1686 + 20 0.3095 + 21 0.3462 + 22 0.4056 + 23 0.7256 + 24 0.8032 + 25 0.8043 + 26 0.8574 + 27 0.9502 + 28 0.9682 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.249000D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.231955D+00 + MO Center= 1.1D+00, 7.5D-01, 2.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.822424 2 F s 10 -0.252343 2 F s - 11 0.229658 2 F s + 15 0.833162 2 F s 10 -0.253748 2 F s + 11 0.228836 2 F s - Vector 9 Occ=2.000000D+00 E=-1.046993D+00 - MO Center= 2.2D-01, -8.2D-01, 1.9D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.096215D+00 + MO Center= -8.2D-01, -8.2D-01, -5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.499167 6 Cl s 34 0.430739 6 Cl s - 26 -0.401662 6 Cl s 6 0.313398 1 C s + 30 0.506527 6 Cl s 26 -0.402277 6 Cl s + 34 0.401787 6 Cl s 6 0.318217 1 C s - Vector 10 Occ=2.000000D+00 E=-9.213394D-01 - MO Center= -8.1D-02, 1.7D-01, -1.3D-01, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.127794D-01 + MO Center= -4.7D-01, 9.9D-02, -4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.570571 1 C s 34 -0.327744 6 Cl s - 30 -0.286972 6 Cl s 26 0.241621 6 Cl s - 2 0.194872 1 C s 1 -0.186699 1 C s + 6 0.588055 1 C s 34 -0.342680 6 Cl s + 30 -0.290630 6 Cl s 26 0.240770 6 Cl s + 1 -0.184586 1 C s 2 0.182411 1 C s - Vector 11 Occ=2.000000D+00 E=-6.170900D-01 - MO Center= -1.4D-01, 8.2D-01, -4.2D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.078816D-01 + MO Center= -3.0D-01, 4.3D-01, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.307823 1 C pz 9 0.255934 1 C pz - 19 0.244235 3 H s 4 0.187261 1 C py - 3 0.182587 1 C px 7 0.150412 1 C px - 8 0.151037 1 C py + 3 0.270134 1 C px 5 -0.257088 1 C pz + 21 0.239853 4 H s 7 0.225569 1 C px + 9 -0.217984 1 C pz 22 0.169873 4 H s + 23 -0.161105 5 H s - Vector 12 Occ=2.000000D+00 E=-6.088630D-01 - MO Center= -2.7D-01, 5.3D-01, -4.5D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.035058D-01 + MO Center= -3.7D-01, 4.4D-01, -2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.330491 1 C px 7 0.252493 1 C px - 21 0.233831 4 H s 5 -0.216880 1 C pz - 23 -0.216585 5 H s 22 0.171145 4 H s - 9 -0.167802 1 C pz 24 -0.159952 5 H s + 5 0.283321 1 C pz 9 0.245297 1 C pz + 3 0.239575 1 C px 19 0.222400 3 H s + 7 0.211062 1 C px 23 -0.180621 5 H s - Vector 13 Occ=2.000000D+00 E=-4.506428D-01 - MO Center= 2.5D-01, -7.9D-01, 2.5D-01, r^2= 2.5D+00 + Vector 13 Occ=2.000000D+00 E=-4.956699D-01 + MO Center= -8.1D-01, -8.0D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.473649 6 Cl py 36 0.417828 6 Cl py - 28 -0.224664 6 Cl py 8 -0.184458 1 C py - 4 -0.156202 1 C py + 32 0.457788 6 Cl py 36 0.344499 6 Cl py + 4 -0.232498 1 C py 8 -0.233499 1 C py + 28 -0.215310 6 Cl py 31 0.180078 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.217377D-01 - MO Center= 3.7D-01, -1.2D+00, 3.7D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.393758D-01 + MO Center= -9.1D-01, -1.2D+00, -5.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.487450 6 Cl pz 37 0.460656 6 Cl pz - 31 0.267805 6 Cl px 35 0.253274 6 Cl px - 29 -0.227832 6 Cl pz 32 0.157020 6 Cl py + 33 0.566478 6 Cl pz 37 0.518344 6 Cl pz + 29 -0.262131 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.199325D-01 - MO Center= 3.6D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-4.388572D-01 + MO Center= -9.6D-01, -1.2D+00, -5.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.499287 6 Cl px 35 0.472293 6 Cl px - 33 -0.292323 6 Cl pz 37 -0.276331 6 Cl pz - 27 -0.233133 6 Cl px + 31 0.526919 6 Cl px 35 0.482068 6 Cl px + 27 -0.243780 6 Cl px 32 -0.212299 6 Cl py + 36 -0.194958 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.562187D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.433069D-01 + MO Center= 1.1D+00, 7.5D-01, 2.4D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.563368 2 F px 12 0.448029 2 F px - 18 -0.301572 2 F pz 14 -0.239997 2 F pz + 16 0.547318 2 F px 12 0.432539 2 F px + 17 -0.242441 2 F py 18 -0.242619 2 F pz + 13 -0.191611 2 F py 14 -0.191788 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.543890D-01 - MO Center= 1.5D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 + Vector 17 Occ=2.000000D+00 E=-3.431110D-01 + MO Center= 1.1D+00, 7.5D-01, 2.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.529806 2 F pz 14 0.418839 2 F pz - 16 0.306860 2 F px 12 0.243603 2 F px - 17 -0.179529 2 F py 13 -0.150225 2 F py + 17 0.595359 2 F py 13 0.470698 2 F py + 16 0.193307 2 F px 18 -0.158861 2 F pz + 12 0.152888 2 F px - Vector 18 Occ=2.000000D+00 E=-3.328196D-01 - MO Center= 1.5D-01, 2.5D+00, 8.2D-01, r^2= 1.7D+00 + Vector 18 Occ=2.000000D+00 E=-3.301060D-01 + MO Center= 1.0D+00, 7.2D-01, 2.3D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.552832 2 F py 13 0.449839 2 F py - 6 0.296115 1 C s 20 -0.263848 3 H s - 9 0.194958 1 C pz 18 0.188498 2 F pz - 14 0.152439 2 F pz 36 -0.150303 6 Cl py + 18 0.545677 2 F pz 14 0.435369 2 F pz + 20 -0.317197 3 H s 16 0.267693 2 F px + 6 0.266338 1 C s 12 0.213540 2 F px + 9 0.203578 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.334185D-01 - MO Center= -4.9D-02, 1.3D-01, -8.5D-02, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E= 1.686286D-01 + MO Center= -5.9D-01, -2.2D-01, -4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.780718 1 C py 36 0.537555 6 Cl py - 6 -0.405701 1 C s 4 0.364531 1 C py - 34 0.276852 6 Cl s 32 0.265583 6 Cl py - 7 -0.215519 1 C px 9 -0.202312 1 C pz - 37 -0.163112 6 Cl pz 35 -0.157411 6 Cl px + 6 0.868618 1 C s 8 -0.844064 1 C py + 36 -0.768175 6 Cl py 34 -0.506199 6 Cl s + 4 -0.329963 1 C py 7 -0.308066 1 C px + 32 -0.293268 6 Cl py 35 -0.289269 6 Cl px + 22 -0.160772 4 H s - Vector 20 Occ=0.000000D+00 E= 3.055561D-01 - MO Center= -4.8D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.094669D-01 + MO Center= -2.2D-01, 7.3D-01, -9.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.044350 1 C s 24 -1.384368 5 H s - 22 -1.357771 4 H s 9 -0.619758 1 C pz - 7 -0.357686 1 C px 20 -0.219665 3 H s + 6 1.995139 1 C s 22 -1.522750 4 H s + 24 -1.139707 5 H s 9 -0.571311 1 C pz + 8 0.506779 1 C py 20 -0.326987 3 H s + 30 0.185378 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.481269D-01 - MO Center= -4.5D-01, 5.2D-01, -7.4D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.462129D-01 + MO Center= -6.2D-01, 8.7D-01, -8.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.552021 4 H s 24 -1.526442 5 H s - 7 -1.256767 1 C px 9 0.729071 1 C pz - 3 -0.251268 1 C px 8 -0.163042 1 C py + 24 1.670607 5 H s 22 -1.341593 4 H s + 7 1.257301 1 C px 9 -0.528816 1 C pz + 8 -0.501109 1 C py 6 -0.273602 1 C s + 3 0.242557 1 C px - Vector 22 Occ=0.000000D+00 E= 4.803183D-01 - MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.055982D-01 + MO Center= 1.1D-01, 5.5D-01, 4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.412044 3 H s 6 -1.133155 1 C s - 9 -1.136634 1 C pz 8 -0.844487 1 C py - 7 -0.548915 1 C px 24 -0.384186 5 H s - 22 -0.363585 4 H s 15 -0.348315 2 F s - 17 0.327181 2 F py 5 -0.187680 1 C pz + 20 1.957950 3 H s 9 -1.222061 1 C pz + 6 -0.738593 1 C s 7 -0.552684 1 C px + 24 -0.437973 5 H s 22 -0.398283 4 H s + 5 -0.253330 1 C pz 18 0.198709 2 F pz + 15 -0.154011 2 F s - Vector 23 Occ=0.000000D+00 E= 7.315545D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.255950D-01 + MO Center= -1.1D+00, -1.6D+00, -5.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.705522 6 Cl s 34 -1.648126 6 Cl s - 32 -0.435337 6 Cl py 26 -0.391584 6 Cl s - 36 0.325619 6 Cl py 6 -0.197758 1 C s - 8 -0.158680 1 C py + 34 -1.740102 6 Cl s 30 1.702693 6 Cl s + 32 -0.484838 6 Cl py 26 -0.379007 6 Cl s + 36 0.275402 6 Cl py 8 -0.264406 1 C py + 31 -0.183539 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.105424D-01 - MO Center= 2.8D-01, -9.7D-01, 2.7D-01, r^2= 2.5D+00 + Vector 24 Occ=0.000000D+00 E= 8.032151D-01 + MO Center= -9.3D-01, -1.1D+00, -5.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.920759 6 Cl pz 37 -0.813237 6 Cl pz - 32 0.490015 6 Cl py 36 -0.480131 6 Cl py - 31 0.400320 6 Cl px 9 -0.392044 1 C pz - 35 -0.347176 6 Cl px 8 -0.283177 1 C py - 19 0.282793 3 H s 29 -0.267960 6 Cl pz + 31 0.947398 6 Cl px 35 -0.875596 6 Cl px + 33 -0.601100 6 Cl pz 37 0.556517 6 Cl pz + 32 -0.323846 6 Cl py 36 0.300027 6 Cl py + 27 -0.273031 6 Cl px 7 -0.227579 1 C px + 21 0.206228 4 H s 23 -0.176585 5 H s - Vector 25 Occ=0.000000D+00 E= 8.167829D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 + Vector 25 Occ=0.000000D+00 E= 8.043069D-01 + MO Center= -9.4D-01, -1.2D+00, -5.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.997909 6 Cl px 35 -0.902910 6 Cl px - 33 -0.512132 6 Cl pz 37 0.465922 6 Cl pz - 7 -0.405293 1 C px 27 -0.289482 6 Cl px - 23 -0.228709 5 H s 21 0.222959 4 H s - 3 0.216094 1 C px 9 0.209157 1 C pz + 33 1.010727 6 Cl pz 37 -0.942425 6 Cl pz + 31 0.555098 6 Cl px 35 -0.520760 6 Cl px + 29 -0.290933 6 Cl pz 32 -0.245714 6 Cl py + 36 0.217948 6 Cl py 19 0.204051 3 H s + 9 -0.202181 1 C pz 27 -0.159744 6 Cl px - Vector 26 Occ=0.000000D+00 E= 8.844287D-01 - MO Center= 1.4D-01, -6.3D-01, 9.2D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 8.573847D-01 + MO Center= -8.5D-01, -9.1D-01, -5.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.243072 6 Cl py 34 1.054226 6 Cl s - 32 -0.898245 6 Cl py 8 0.845927 1 C py - 30 -0.762288 6 Cl s 37 -0.483653 6 Cl pz - 35 -0.439402 6 Cl px 33 0.376492 6 Cl pz - 4 -0.337267 1 C py 31 0.335724 6 Cl px + 36 1.534368 6 Cl py 34 1.385798 6 Cl s + 32 -1.001778 6 Cl py 8 0.937667 1 C py + 30 -0.893605 6 Cl s 35 0.553377 6 Cl px + 6 -0.403579 1 C s 7 0.372188 1 C px + 31 -0.357844 6 Cl px 28 0.277957 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.468716D-01 - MO Center= -2.9D-02, 3.3D-01, -5.5D-03, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.501919D-01 + MO Center= -3.8D-01, 1.9D-01, -3.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.250555 1 C px 9 -0.674802 1 C pz - 3 -0.639364 1 C px 35 -0.582212 6 Cl px - 23 0.458188 5 H s 21 -0.442273 4 H s - 31 0.436969 6 Cl px 5 0.346628 1 C pz - 37 0.322326 6 Cl pz 33 -0.244395 6 Cl pz + 7 1.271696 1 C px 9 -0.668661 1 C pz + 3 -0.655839 1 C px 35 -0.561718 6 Cl px + 21 -0.486542 4 H s 23 0.445540 5 H s + 8 -0.428597 1 C py 31 0.343625 6 Cl px + 5 0.341450 1 C pz 37 0.292003 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.600066D-01 - MO Center= -1.5D-01, 1.3D-01, -2.5D-01, r^2= 2.8D+00 + Vector 28 Occ=0.000000D+00 E= 9.682113D-01 + MO Center= -4.7D-01, 2.6D-01, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.266843 1 C pz 5 -0.668067 1 C pz - 7 0.626549 1 C px 37 -0.586805 6 Cl pz - 8 0.546940 1 C py 33 0.440785 6 Cl pz - 19 -0.430822 3 H s 3 -0.343793 1 C px - 35 -0.283473 6 Cl px 21 0.276037 4 H s + 9 1.388793 1 C pz 5 -0.720740 1 C pz + 7 0.617135 1 C px 37 -0.559703 6 Cl pz + 19 -0.508840 3 H s 3 -0.328975 1 C px + 33 0.325181 6 Cl pz 8 -0.322971 1 C py + 23 0.291797 5 H s 35 -0.261545 6 Cl px center of mass -------------- - x = 0.36064984 y = 0.48225693 z = 0.72056497 + x = -0.52432952 y = -0.66098523 z = 0.57225888 moments of inertia (a.u.) ------------------ - 847.443763944456 52.983490166691 -11.685304323389 - 52.983490166691 66.416546482051 -87.777271268632 - -11.685304323389 -87.777271268632 819.082314252152 + 675.705238839574 -188.164047565850 -274.753344344237 + -188.164047565850 628.440907849564 -226.416592062206 + -274.753344344237 -226.416592062206 443.585106582887 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.48 1.21 1.48 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.889456 0.000000 11.192529 - 1 0 1 0 -2.574455 0.000000 17.315571 - 1 0 0 1 -2.166712 0.000000 22.726655 - - 2 2 0 0 -19.615818 0.000000 16.667903 - 2 1 1 0 -0.402084 0.000000 -20.655420 - 2 1 0 1 -0.749370 0.000000 14.465336 - 2 0 2 0 -48.180202 0.000000 393.907529 - 2 0 1 1 -7.349449 0.000000 51.553070 - 2 0 0 2 -22.184501 0.000000 42.957378 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.383339 1.180367 -0.467897 0.001029 0.048916 0.012678 - 2 F 0.288695 5.455068 1.742263 -0.001310 0.004633 -0.000601 - 3 H 0.271953 2.387811 0.945141 -0.007584 -0.030864 -0.022060 - 4 H 0.576220 1.187624 -2.242235 0.000115 -0.003765 0.004376 - 5 H -2.361111 0.800822 -0.569094 0.004665 -0.004153 0.002381 - 6 Cl 0.729838 -2.543441 0.689404 0.003084 -0.014766 0.003226 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64266866423134 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41599749 1.07515122 -0.55219200 2.000 - 2 0.45725186 5.53402277 2.05603401 1.720 - 3 0.16049722 2.45353441 0.77856828 1.300 - 4 0.53427280 1.07223239 -2.33373672 1.300 - 5 -2.39353381 0.68543233 -0.67208545 1.300 - 6 0.77976595 -2.35212170 0.82099284 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 183 ) 183 - 2 ( 28, 481 ) 481 - 3 ( 3, 5 ) 5 - 4 ( 14, 161 ) 161 - 5 ( 14, 153 ) 153 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 106 - molecular surface = 90.113 angstrom**2 - molecular volume = 55.618 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 129.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 129.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.847D+04 #integrals = 1.754D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6490615012 5.01D-02 1.59D-02 127.3 - 2 -595.6492947222 2.78D-03 2.35D-03 127.4 - 3 -595.6492953123 5.98D-04 5.19D-04 127.5 - 4 -595.6492948761 1.29D-04 1.12D-04 127.6 - 5 -595.6492945971 2.66D-05 2.31D-05 127.7 - 6 -595.6492946400 3.29D-06 2.19D-06 127.7 - 7 -595.6492946301 9.98D-07 7.47D-07 127.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6492946301 - (electrostatic) solvation energy = 595.6492946301 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649294630136 - One-electron energy = -1003.816735392596 - Two-electron energy = 319.787156940784 - Nuclear repulsion energy = 81.946355798905 - COSMO energy = 6.433928022771 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0671 - 2 -25.8149 - 3 -11.2221 - 4 -10.4586 - 5 -7.9222 - 6 -7.9194 - 7 -7.9194 - 8 -1.2413 - 9 -1.0659 - 10 -0.9172 - 11 -0.6103 - 12 -0.6064 - 13 -0.4670 - 14 -0.4294 - 15 -0.4276 - 16 -0.3506 - 17 -0.3500 - 18 -0.3316 - 19 0.1466 - 20 0.3075 - 21 0.3468 - 22 0.4816 - 23 0.7304 - 24 0.8091 - 25 0.8133 - 26 0.8725 - 27 0.9471 - 28 0.9626 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.241340D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824753 2 F s 10 -0.252798 2 F s - 11 0.229845 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.065941D+00 - MO Center= 2.4D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.502832 6 Cl s 34 0.419914 6 Cl s - 26 -0.402332 6 Cl s 6 0.317501 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.172294D-01 - MO Center= -9.3D-02, 1.6D-01, -1.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.580732 1 C s 34 -0.331311 6 Cl s - 30 -0.288872 6 Cl s 26 0.241066 6 Cl s - 2 0.188809 1 C s 1 -0.186123 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.103487D-01 - MO Center= -1.6D-01, 7.4D-01, -8.7D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.291674 1 C pz 9 0.248882 1 C pz - 19 0.241335 3 H s 4 0.211356 1 C py - 8 0.180172 1 C py 3 0.167890 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.063788D-01 - MO Center= -2.8D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.326676 1 C px 7 0.256438 1 C px - 21 0.229230 4 H s 5 -0.211683 1 C pz - 23 -0.212448 5 H s 9 -0.168232 1 C pz - 22 0.167655 4 H s 24 -0.157153 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.669595D-01 - MO Center= 2.5D-01, -7.5D-01, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.454988 6 Cl py 36 0.378635 6 Cl py - 28 -0.215132 6 Cl py 8 -0.193580 1 C py - 4 -0.174582 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.294020D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.471730 6 Cl pz 37 0.437700 6 Cl pz - 31 0.252284 6 Cl px 35 0.234362 6 Cl px - 32 0.225550 6 Cl py 29 -0.219483 6 Cl pz - 36 0.209666 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.275514D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501024 6 Cl px 35 0.465927 6 Cl px - 33 -0.294174 6 Cl pz 37 -0.273204 6 Cl pz - 27 -0.232934 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.506199D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.636229 2 F px 12 0.504972 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.500441D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.586553 2 F pz 14 0.464538 2 F pz - 17 -0.251073 2 F py 13 -0.202265 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.315897D-01 - MO Center= 2.2D-01, 2.6D+00, 9.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.537767 2 F py 13 0.439247 2 F py - 20 -0.317433 3 H s 6 0.312816 1 C s - 18 0.228769 2 F pz 9 0.187911 1 C pz - 14 0.187338 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.465716D-01 - MO Center= -2.0D-02, -5.6D-03, -6.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.782767 1 C py 36 0.605976 6 Cl py - 6 -0.573638 1 C s 34 0.366718 6 Cl s - 4 0.329605 1 C py 9 -0.279612 1 C pz - 32 0.270701 6 Cl py 7 -0.260047 1 C px - 37 -0.238648 6 Cl pz 35 -0.207711 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.074811D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.020102 1 C s 24 -1.396032 5 H s - 22 -1.354281 4 H s 9 -0.653901 1 C pz - 7 -0.385230 1 C px 20 -0.191735 3 H s - 30 0.164353 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.467961D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553216 4 H s 24 -1.513139 5 H s - 7 -1.258232 1 C px 9 0.730302 1 C pz - 3 -0.247384 1 C px 8 -0.165662 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.816274D-01 - MO Center= 9.6D-02, 1.2D+00, 4.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.274574 3 H s 6 -1.060672 1 C s - 9 -1.031301 1 C pz 8 -0.904220 1 C py - 7 -0.470464 1 C px 24 -0.350660 5 H s - 22 -0.341899 4 H s 15 -0.308197 2 F s - 17 0.304598 2 F py 5 -0.183679 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.303841D-01 - MO Center= 5.2D-01, -1.5D+00, 5.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.694913 6 Cl s 34 -1.670484 6 Cl s - 32 -0.443939 6 Cl py 26 -0.384538 6 Cl s - 36 0.307081 6 Cl py 8 -0.196168 1 C py - 33 0.184918 6 Cl pz 6 -0.178669 1 C s - 31 0.160274 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.091187D-01 - MO Center= 3.3D-01, -9.7D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.903571 6 Cl pz 37 -0.803007 6 Cl pz - 32 0.584027 6 Cl py 36 -0.574401 6 Cl py - 31 0.383669 6 Cl px 35 -0.333489 6 Cl px - 9 -0.289003 1 C pz 8 -0.270813 1 C py - 29 -0.261961 6 Cl pz 19 0.260587 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.132531D-01 - MO Center= 3.4D-01, -1.0D+00, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.010930 6 Cl px 35 -0.922510 6 Cl px - 33 -0.526230 6 Cl pz 37 0.483227 6 Cl pz - 7 -0.331136 1 C px 27 -0.292343 6 Cl px - 23 -0.211950 5 H s 21 0.208445 4 H s - 3 0.190857 1 C px 9 0.177325 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.724617D-01 - MO Center= 1.7D-01, -6.3D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.244386 6 Cl py 34 1.202228 6 Cl s - 8 0.915690 1 C py 32 -0.838546 6 Cl py - 30 -0.820656 6 Cl s 37 -0.623341 6 Cl pz - 35 -0.517962 6 Cl px 33 0.452585 6 Cl pz - 31 0.370685 6 Cl px 4 -0.339296 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.470868D-01 - MO Center= -5.4D-02, 3.5D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.273480 1 C px 9 -0.677744 1 C pz - 3 -0.654915 1 C px 35 -0.572774 6 Cl px - 23 0.470488 5 H s 21 -0.450574 4 H s - 31 0.395595 6 Cl px 5 0.345689 1 C pz - 37 0.312964 6 Cl pz 33 -0.218426 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.625830D-01 - MO Center= -1.8D-01, 1.5D-01, -2.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268412 1 C pz 5 -0.667285 1 C pz - 8 0.657034 1 C py 7 0.593692 1 C px - 37 -0.533654 6 Cl pz 19 -0.443656 3 H s - 33 0.363487 6 Cl pz 36 -0.334789 6 Cl py - 3 -0.323427 1 C px 21 0.294514 4 H s - - - center of mass - -------------- - x = 0.42397794 y = 0.58025994 z = 0.85373136 - - moments of inertia (a.u.) - ------------------ - 837.450511464652 39.081440293345 -18.522306961003 - 39.081440293345 84.808187243190 -106.276665483703 - -18.522306961003 -106.276665483703 794.636304429019 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.001133 0.000000 13.176539 - 1 0 1 0 -3.153478 0.000000 20.482243 - 1 0 0 1 -2.493653 0.000000 26.920778 - - 2 2 0 0 -19.687383 0.000000 19.296842 - 2 1 1 0 -1.392610 0.000000 -11.763312 - 2 1 0 1 -1.155249 0.000000 21.209255 - 2 0 2 0 -48.489311 0.000000 384.255804 - 2 0 1 1 -9.150313 0.000000 64.960102 - 2 0 0 2 -23.258185 0.000000 57.837670 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.415997 1.075151 -0.552192 -0.001428 0.034594 0.003343 - 2 F 0.457252 5.534023 2.056034 -0.000576 0.008701 0.000888 - 3 H 0.160497 2.453534 0.778568 -0.003371 -0.025210 -0.013044 - 4 H 0.534273 1.072232 -2.333737 -0.000094 -0.002684 0.004040 - 5 H -2.393534 0.685432 -0.672085 0.004030 -0.003297 0.002014 - 6 Cl 0.779766 -2.352122 0.820993 0.001441 -0.012104 0.002758 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64929463013584 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45148035 0.97955366 -0.63069542 2.000 - 2 0.62107571 5.61959389 2.36259998 1.720 - 3 0.05898107 2.49833360 0.61553863 1.300 - 4 0.49059743 0.95853218 -2.42702203 1.300 - 5 -2.43430074 0.57807615 -0.77295181 1.300 - 6 0.83738339 -2.16583804 0.95011161 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 194 ) 194 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 445 ) 445 - number of -cosmo- surface points = 106 - molecular surface = 91.619 angstrom**2 - molecular volume = 56.503 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 130.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 130.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.806D+04 #integrals = 1.727D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6506961762 2.61D-02 7.62D-03 128.4 - 2 -595.6507568053 1.45D-03 1.19D-03 128.5 - 3 -595.6507557251 3.00D-04 2.56D-04 128.6 - 4 -595.6507550577 6.09D-05 5.27D-05 128.7 - 5 -595.6507555504 1.13D-05 9.00D-06 128.7 - 6 -595.6507555370 1.76D-06 1.02D-06 128.8 - 7 -595.6507554044 8.16D-07 4.82D-07 128.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6507554044 - (electrostatic) solvation energy = 595.6507554044 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650755404432 - One-electron energy = -1003.870254418615 - Two-electron energy = 319.774991330830 - Nuclear repulsion energy = 82.030101913087 - COSMO energy = 6.414405770266 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0752 - 2 -25.8068 - 3 -11.2224 - 4 -10.4677 - 5 -7.9314 - 6 -7.9282 - 7 -7.9282 - 8 -1.2324 - 9 -1.0817 - 10 -0.9138 - 11 -0.6060 - 12 -0.6047 - 13 -0.4821 - 14 -0.4336 - 15 -0.4324 - 16 -0.3432 - 17 -0.3430 - 18 -0.3272 - 19 0.1596 - 20 0.3077 - 21 0.3435 - 22 0.4575 - 23 0.7297 - 24 0.8088 - 25 0.8102 - 26 0.8653 - 27 0.9498 - 28 0.9658 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.232415D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.828515 2 F s 10 -0.253287 2 F s - 11 0.229669 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081687D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.504564 6 Cl s 34 0.408549 6 Cl s - 26 -0.401781 6 Cl s 6 0.321079 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.138079D-01 - MO Center= -1.0D-01, 1.4D-01, -1.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.585104 1 C s 34 -0.336983 6 Cl s - 30 -0.291765 6 Cl s 26 0.241929 6 Cl s - 1 -0.184915 1 C s 2 0.184111 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.059501D-01 - MO Center= -2.2D-01, 6.3D-01, -1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.245492 1 C pz 19 0.233237 3 H s - 4 0.230060 1 C py 9 0.214833 1 C pz - 8 0.202118 1 C py 3 0.199845 1 C px - 7 0.168080 1 C px 23 -0.162174 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.047074D-01 - MO Center= -2.3D-01, 3.9D-01, -5.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.298178 1 C px 5 -0.243708 1 C pz - 7 0.239600 1 C px 21 0.236667 4 H s - 9 -0.200845 1 C pz 23 -0.187208 5 H s - 22 0.172166 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.821449D-01 - MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.423586 6 Cl py 36 0.331694 6 Cl py - 8 -0.201008 1 C py 28 -0.199694 6 Cl py - 33 -0.192416 6 Cl pz 4 -0.187609 1 C py - 31 -0.160986 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.336411D-01 - MO Center= 4.0D-01, -9.8D-01, 4.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.425701 6 Cl pz 37 0.390647 6 Cl pz - 32 0.296369 6 Cl py 36 0.271685 6 Cl py - 31 0.262834 6 Cl px 35 0.241687 6 Cl px - 29 -0.197362 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.324193D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.483749 6 Cl px 35 0.444798 6 Cl px - 33 -0.324206 6 Cl pz 37 -0.297695 6 Cl pz - 27 -0.224186 6 Cl px 29 0.150229 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.432431D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634397 2 F px 12 0.502985 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.430476D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.555498 2 F pz 14 0.440191 2 F pz - 17 -0.320333 2 F py 13 -0.254741 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.271938D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.514645 2 F py 13 0.417478 2 F py - 20 -0.332473 3 H s 6 0.300428 1 C s - 18 0.287640 2 F pz 14 0.233782 2 F pz - 8 0.169060 1 C py 9 0.163497 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.596290D-01 - MO Center= 5.4D-03, -8.8D-02, -3.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.768095 1 C py 6 0.739789 1 C s - 36 -0.644990 6 Cl py 34 -0.448699 6 Cl s - 9 0.350401 1 C pz 37 0.321893 6 Cl pz - 4 -0.300265 1 C py 7 0.296584 1 C px - 32 -0.264076 6 Cl py 35 0.262387 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.076986D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.987478 1 C s 24 -1.384945 5 H s - 22 -1.347978 4 H s 9 -0.678573 1 C pz - 7 -0.397698 1 C px 20 -0.200767 3 H s - 30 0.174799 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.434839D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.533306 4 H s 24 -1.499346 5 H s - 7 -1.253186 1 C px 9 0.721712 1 C pz - 3 -0.246691 1 C px 8 -0.162233 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.574729D-01 - MO Center= 3.2D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.117157 3 H s 6 -0.955653 1 C s - 8 -0.928190 1 C py 9 -0.931798 1 C pz - 7 -0.410449 1 C px 24 -0.346027 5 H s - 22 -0.339527 4 H s 17 0.247576 2 F py - 15 -0.235011 2 F s 4 -0.179601 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.296773D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.692957 6 Cl s 34 -1.701227 6 Cl s - 32 -0.434556 6 Cl py 26 -0.380079 6 Cl s - 36 0.274931 6 Cl py 33 0.222060 6 Cl pz - 8 -0.218157 1 C py 31 0.182507 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.087817D-01 - MO Center= 3.8D-01, -9.5D-01, 4.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.823097 6 Cl pz 37 -0.741669 6 Cl pz - 32 0.673736 6 Cl py 36 -0.652051 6 Cl py - 31 0.471212 6 Cl px 35 -0.421113 6 Cl px - 29 -0.237738 6 Cl pz 19 0.232774 3 H s - 8 -0.227164 1 C py 9 -0.198037 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.101823D-01 - MO Center= 3.7D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.975184 6 Cl px 35 -0.898901 6 Cl px - 33 -0.625592 6 Cl pz 37 0.575949 6 Cl pz - 27 -0.281307 6 Cl px 7 -0.262982 1 C px - 21 0.206467 4 H s 23 -0.191457 5 H s - 29 0.180482 6 Cl pz 9 0.168607 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.652561D-01 - MO Center= 2.3D-01, -6.6D-01, 2.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.315932 6 Cl s 36 1.253740 6 Cl py - 8 0.899629 1 C py 30 -0.865070 6 Cl s - 32 -0.816464 6 Cl py 37 -0.734855 6 Cl pz - 35 -0.576405 6 Cl px 33 0.503636 6 Cl pz - 31 0.390748 6 Cl px 9 -0.385906 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.497512D-01 - MO Center= -8.3D-02, 3.5D-01, -8.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270107 1 C px 9 -0.715834 1 C pz - 3 -0.656933 1 C px 35 -0.564674 6 Cl px - 23 0.468775 5 H s 21 -0.465533 4 H s - 5 0.368751 1 C pz 31 0.362625 6 Cl px - 37 0.318707 6 Cl pz 33 -0.205964 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.658304D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.223106 1 C pz 8 0.784431 1 C py - 5 -0.639485 1 C pz 7 0.592644 1 C px - 37 -0.477930 6 Cl pz 19 -0.469218 3 H s - 36 -0.382300 6 Cl py 4 -0.362989 1 C py - 3 -0.315258 1 C px 33 0.296768 6 Cl pz - - - center of mass - -------------- - x = 0.48940701 y = 0.67904180 z = 0.98472550 - - moments of inertia (a.u.) - ------------------ - 833.664412148385 26.143015226067 -26.599906583106 - 26.143015226067 106.396736770867 -125.489814200307 - -26.599906583106 -125.489814200307 775.244800872456 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 + 1 C 6 6.69 1.99 0.37 1.52 1.23 1.59 + 2 F 9 9.88 1.98 0.41 2.47 1.59 3.42 + 3 H 1 0.73 0.44 0.29 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.49 + 5 H 1 0.69 0.47 0.22 + 6 Cl 17 17.28 2.00 1.96 5.91 1.11 2.98 0.89 2.44 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -58518,19 +54603,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.133529 0.000000 15.231595 - 1 0 1 0 -3.616976 0.000000 23.669362 - 1 0 0 1 -2.823307 0.000000 31.046690 + 1 1 0 0 -1.280261 0.000000 -18.844543 + 1 0 1 0 0.230279 0.000000 -20.218121 + 1 0 0 1 -4.088435 0.000000 16.741297 - 2 2 0 0 -19.804239 0.000000 22.785193 - 2 1 1 0 -2.358252 0.000000 -2.863185 - 2 1 0 1 -1.628218 0.000000 29.167203 - 2 0 2 0 -49.196104 0.000000 377.214823 - 2 0 1 1 -11.007044 0.000000 79.567095 - 2 0 0 2 -24.471580 0.000000 74.836452 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -24.403785 0.000000 107.504139 + 2 1 1 0 -5.217262 0.000000 100.424415 + 2 1 0 1 -9.213816 0.000000 121.912327 + 2 0 2 0 -23.545567 0.000000 136.963311 + 2 0 1 1 -7.498578 0.000000 93.871347 + 2 0 0 2 -38.464390 0.000000 219.321538 NWChem Gradients Module ----------------------- @@ -58547,47 +54629,69 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.451480 0.979554 -0.630695 -0.003673 0.010819 -0.007942 - 2 F 0.621076 5.619594 2.362600 0.001629 0.010902 0.004748 - 3 H 0.058981 2.498334 0.615539 -0.001897 -0.014829 -0.007190 - 4 H 0.490597 0.958532 -2.427022 0.000505 -0.001793 0.000578 - 5 H -2.434301 0.578076 -0.772952 0.000705 -0.002370 0.000523 - 6 Cl 0.837383 -2.165838 0.950112 0.002730 -0.002730 0.009283 + 1 C -0.617546 0.914406 -0.827811 -0.405764 0.252816 -0.062569 + 2 F 2.056581 1.422227 4.593237 0.006416 0.001436 0.012694 + 3 H 0.288249 1.051274 1.028554 0.000686 0.000082 0.002226 + 4 H 0.662044 1.055396 -2.395563 0.000734 0.000100 -0.000264 + 5 H -2.265232 2.078689 -1.045253 0.397523 -0.257751 0.048273 + 6 Cl -1.901974 -2.511174 -1.012865 0.000404 0.003318 -0.000360 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65075540443161 - neb: reducing timestep= 5.0000000000000010E-002 - neb: sum0a,sum0b,sum0,sum0_old= 2.4984858511895667E-002 4.0494641606251075E-002 4.0494641606251075E-002 2.4984858511895667E-002 2 F 2.5000000000000005E-002 - neb: sum,sum0,sum0_old= 2.4984858511895667E-002 4.0494641606251075E-002 2.4984858511895667E-002 - neb: ||,= 1.5806599416666338E-002 2.4984858511895667E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 + string: finished bead 10 energy= -595.649834 + string: iteration # 1 + string: Damped Verlet step, stepsize= 0.10000000000000001 + string: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46320310 1.03173417 -0.65418767 2.000 + 2 0.28211854 4.70358133 1.74969093 1.720 + 3 0.03803408 2.08695658 0.45238051 1.300 + 4 0.51619768 0.95414040 -2.34671882 1.300 + 5 -2.27208664 0.60509191 -0.50310576 1.300 + 6 0.56693637 -1.57589706 0.66468409 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 3, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 96 + molecular surface = 91.795 angstrom**2 + molecular volume = 56.925 angstrom**3 + G(cav/disp) = 1.319 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -58596,31 +54700,1345 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 126.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 126.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5073689962 1.72D-01 5.30D-02 126.7 + 2 -595.5084101712 8.64D-03 3.40D-03 126.7 + 3 -595.5084201885 5.26D-04 3.86D-04 126.9 + 4 -595.5084202480 8.36D-05 6.42D-05 127.1 + 5 -595.5084202510 1.35D-05 1.04D-05 127.3 + 6 -595.5084202467 2.18D-06 1.68D-06 127.4 + 7 -595.5084202517 3.54D-07 2.62D-07 127.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5084202517 + (electrostatic) solvation energy = 595.5084202517 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.508420251673 + One-electron energy = -1039.893074599507 + Two-electron energy = 337.729567411052 + Nuclear repulsion energy = 99.818165496700 + COSMO energy = 6.836921440081 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0611 + 2 -25.8036 + 3 -11.1243 + 4 -10.4640 + 5 -7.9286 + 6 -7.9232 + 7 -7.9231 + 8 -1.2434 + 9 -1.1846 + 10 -0.8910 + 11 -0.6600 + 12 -0.6496 + 13 -0.5158 + 14 -0.4240 + 15 -0.4165 + 16 -0.3448 + 17 -0.3439 + 18 -0.3155 + 19 0.2866 + 20 0.3283 + 21 0.3693 + 22 0.5552 + 23 0.7615 + 24 0.8222 + 25 0.8289 + 26 0.8594 + 27 0.9184 + 28 0.9704 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.243400D+00 + MO Center= 1.4D-01, 2.4D+00, 8.7D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.796408 2 F s 10 -0.245179 2 F s + 11 0.222816 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.184607D+00 + MO Center= 6.7D-02, -1.3D-01, 1.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458560 1 C s 30 0.444871 6 Cl s + 26 -0.351875 6 Cl s 34 0.269557 6 Cl s + 15 -0.167728 2 F s + + Vector 10 Occ=2.000000D+00 E=-8.909796D-01 + MO Center= -1.8D-02, 1.9D-02, 2.7D-03, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572959 1 C s 34 -0.465130 6 Cl s + 30 -0.375489 6 Cl s 26 0.302703 6 Cl s + 1 -0.169116 1 C s 2 0.160734 1 C s + 19 0.153625 3 H s + + Vector 11 Occ=2.000000D+00 E=-6.600412D-01 + MO Center= -2.0D-01, 4.9D-01, -1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.249443 1 C pz 4 0.228955 1 C py + 19 0.227912 3 H s 9 0.204851 1 C pz + 3 0.195456 1 C px 8 0.188482 1 C py + 23 -0.156130 5 H s 7 0.150973 1 C px + + Vector 12 Occ=2.000000D+00 E=-6.495848D-01 + MO Center= -1.6D-01, 3.1D-01, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.283104 1 C px 5 -0.228601 1 C pz + 7 0.225457 1 C px 21 0.222033 4 H s + 9 -0.190651 1 C pz 23 -0.182853 5 H s + 31 0.166747 6 Cl px + + Vector 13 Occ=2.000000D+00 E=-5.157615D-01 + MO Center= 9.2D-02, -3.0D-01, 9.6D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.446629 6 Cl py 36 0.263389 6 Cl py + 34 -0.247240 6 Cl s 4 -0.234797 1 C py + 28 -0.206884 6 Cl py 8 -0.197716 1 C py + 33 -0.177776 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.240056D-01 + MO Center= 2.5D-01, -4.5D-01, 3.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.465208 6 Cl pz 37 0.431091 6 Cl pz + 32 0.254279 6 Cl py 36 0.245290 6 Cl py + 29 -0.214294 6 Cl pz 31 0.182541 6 Cl px + 35 0.168132 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.165031D-01 + MO Center= 2.0D-01, -6.4D-01, 2.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.513911 6 Cl px 35 0.487389 6 Cl px + 27 -0.236619 6 Cl px 33 -0.237312 6 Cl pz + 37 -0.225644 6 Cl pz 3 -0.153458 1 C px + + Vector 16 Occ=2.000000D+00 E=-3.448104D-01 + MO Center= 1.5D-01, 2.5D+00, 9.2D-01, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.554627 2 F px 12 0.437422 2 F px + 18 -0.307503 2 F pz 14 -0.242961 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.439104D-01 + MO Center= 1.5D-01, 2.5D+00, 9.2D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.468901 2 F pz 14 0.365552 2 F pz + 16 0.318386 2 F px 17 -0.297660 2 F py + 12 0.250466 2 F px 13 -0.244064 2 F py + 20 0.195781 3 H s + + Vector 18 Occ=2.000000D+00 E=-3.154515D-01 + MO Center= 1.3D-01, 2.1D+00, 7.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.492404 2 F py 13 0.404630 2 F py + 6 0.382977 1 C s 20 -0.330579 3 H s + 18 0.292371 2 F pz 14 0.238983 2 F pz + 9 0.200504 1 C pz 8 0.158624 1 C py + 4 0.150064 1 C py + + Vector 19 Occ=0.000000D+00 E= 2.865666D-01 + MO Center= -2.9D-02, -1.3D-01, -9.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.962656 1 C s 34 -1.174019 6 Cl s + 8 -1.111615 1 C py 36 -1.082909 6 Cl py + 37 0.586684 6 Cl pz 24 -0.519866 5 H s + 22 -0.511327 4 H s 35 0.430442 6 Cl px + 7 0.288680 1 C px 9 0.274741 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.283380D-01 + MO Center= -2.5D-01, 4.0D-01, -7.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.604753 1 C s 22 -1.465087 4 H s + 24 -1.186380 5 H s 9 -0.881058 1 C pz + 7 -0.399654 1 C px 36 0.326471 6 Cl py + 30 0.274826 6 Cl s 8 0.223916 1 C py + 5 -0.191353 1 C pz 34 0.183085 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.693119D-01 + MO Center= -6.4D-01, 3.4D-01, -6.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.962878 5 H s 22 -1.566909 4 H s + 7 1.472364 1 C px 9 -0.851092 1 C pz + 6 -0.381344 1 C s 3 0.235285 1 C px + + Vector 22 Occ=0.000000D+00 E= 5.551895D-01 + MO Center= 1.0D-01, 7.0D-01, 2.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.394452 3 H s 6 -2.221714 1 C s + 9 -1.493597 1 C pz 8 -1.226082 1 C py + 7 -0.772203 1 C px 34 0.643836 6 Cl s + 30 -0.579416 6 Cl s 24 -0.486754 5 H s + 15 -0.483967 2 F s 36 0.401045 6 Cl py + + Vector 23 Occ=0.000000D+00 E= 7.614572D-01 + MO Center= 4.2D-01, -1.2D+00, 4.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.480047 6 Cl s 30 -1.340078 6 Cl s + 32 0.747797 6 Cl py 20 -0.581899 3 H s + 36 -0.553582 6 Cl py 8 0.540891 1 C py + 6 0.510448 1 C s 26 0.298131 6 Cl s + 31 -0.261309 6 Cl px 33 -0.244298 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.222466D-01 + MO Center= 1.7D-01, -8.1D-01, 8.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.093110 6 Cl pz 33 1.040011 6 Cl pz + 34 0.615365 6 Cl s 35 -0.489083 6 Cl px + 31 0.433000 6 Cl px 30 -0.418111 6 Cl s + 6 -0.321951 1 C s 9 -0.298109 1 C pz + 29 -0.293527 6 Cl pz 32 0.289816 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.288512D-01 + MO Center= 3.2D-01, -8.6D-01, 3.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.107166 6 Cl px 31 1.089821 6 Cl px + 37 0.569438 6 Cl pz 33 -0.538805 6 Cl pz + 27 -0.309127 6 Cl px 24 -0.277602 5 H s + 32 0.213541 6 Cl py 22 0.207656 4 H s + 36 -0.204860 6 Cl py 29 0.152555 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.593647D-01 + MO Center= -2.4D-01, 1.1D-02, -2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.455417 6 Cl s 20 -1.048869 3 H s + 30 -1.020408 6 Cl s 8 0.916825 1 C py + 36 0.902133 6 Cl py 9 0.685620 1 C pz + 7 0.639186 1 C px 35 -0.570460 6 Cl px + 32 -0.564088 6 Cl py 37 -0.500554 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.184333D-01 + MO Center= 1.9D-01, 4.9D-01, 2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.360652 3 H s 34 -1.197237 6 Cl s + 36 -1.084819 6 Cl py 30 0.823501 6 Cl s + 32 0.545717 6 Cl py 7 0.462883 1 C px + 4 -0.436838 1 C py 19 -0.404076 3 H s + 9 0.309957 1 C pz 15 -0.301275 2 F s + + Vector 28 Occ=0.000000D+00 E= 9.704380D-01 + MO Center= -2.0D-01, 6.7D-01, -1.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.303737 1 C px 9 -1.250067 1 C pz + 21 -0.605109 4 H s 5 0.542335 1 C pz + 3 -0.495537 1 C px 23 0.421450 5 H s + 24 0.405699 5 H s 22 -0.318468 4 H s + 37 0.279300 6 Cl pz 35 -0.219823 6 Cl px + + + center of mass + -------------- + x = 0.25938529 y = 0.72921022 z = 0.66991773 + + moments of inertia (a.u.) + ------------------ + 542.718144215695 25.625458557228 -14.151930241817 + 25.625458557228 69.953586832599 -76.310306896866 + -14.151930241817 -76.310306896866 505.079341074289 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.95 1.99 0.39 1.80 1.27 1.50 + 2 F 9 9.83 1.98 0.42 2.48 1.57 3.38 + 3 H 1 0.60 0.55 0.05 + 4 H 1 0.76 0.49 0.27 + 5 H 1 0.75 0.52 0.23 + 6 Cl 17 17.11 2.00 1.96 5.91 1.11 3.09 0.86 2.19 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.592993 0.000000 7.679912 + 1 0 1 0 -3.187813 0.000000 25.378576 + 1 0 0 1 -1.929571 0.000000 20.724278 + + 2 2 0 0 -19.167069 0.000000 12.898031 + 2 1 1 0 -0.580748 0.000000 -6.915995 + 2 1 0 1 -1.010104 0.000000 12.615819 + 2 0 2 0 -39.898890 0.000000 253.350532 + 2 0 1 1 -6.570892 0.000000 50.612157 + 2 0 0 2 -22.059512 0.000000 43.596071 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.463203 1.031734 -0.654188 0.066523 0.149951 0.228551 + 2 F 0.282119 4.703581 1.749691 -0.006118 -0.034240 -0.023088 + 3 H 0.038034 2.086957 0.452381 -0.085644 -0.248334 -0.189851 + 4 H 0.516198 0.954140 -2.346719 0.008132 -0.027506 0.042269 + 5 H -2.272087 0.605092 -0.503106 0.094383 -0.020043 0.028750 + 6 Cl 0.566936 -1.575897 0.664684 -0.077275 0.180172 -0.086631 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 2 energy= -595.508420 + string: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28984426 2.21571721 -0.07136024 2.000 - 2 -0.48867773 4.96685983 0.28162412 1.720 - 3 0.73825358 1.82347530 1.57282498 1.300 - 4 0.74060334 1.68020349 -1.75890089 1.300 - 5 -2.10661040 1.27184973 -0.08434608 1.300 - 6 0.52853198 -3.48985412 0.15773907 2.050 + 1 -0.47180325 1.06949482 -0.67755581 2.000 + 2 -0.07199600 3.75267305 1.15667100 1.720 + 3 0.02610530 1.72404839 0.30253280 1.300 + 4 0.53203909 0.94883110 -2.28239064 1.300 + 5 -2.08732633 0.64485237 -0.22879713 1.300 + 6 0.29103562 -0.96202290 0.38982219 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 20, 175 ) 175 - 2 ( 24, 361 ) 361 - 3 ( 9, 134 ) 134 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.271 angstrom**2 - molecular volume = 55.740 angstrom**3 - G(cav/disp) = 1.311 kcal/mol + 1 ( 15, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 10, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 83 + molecular surface = 83.527 angstrom**2 + molecular volume = 51.957 angstrom**3 + G(cav/disp) = 1.278 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 127.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 127.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -594.6484867246 5.71D-01 1.71D-01 127.8 + 2 -594.6602334591 8.56D-02 2.81D-02 127.8 + 3 -594.6610582614 5.70D-03 2.85D-03 127.9 + 4 -594.6610649975 1.53D-04 6.43D-05 128.1 + 5 -594.6610650032 1.83D-05 8.75D-06 128.3 + 6 -594.6610650036 2.32D-06 1.13D-06 128.5 + 7 -594.6610650052 2.97D-07 1.40D-07 128.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -594.6610650052 + (electrostatic) solvation energy = 594.6610650052 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -594.661065005155 + One-electron energy = -1096.310452197984 + Two-electron energy = 365.699504111028 + Nuclear repulsion energy = 128.619355145216 + COSMO energy = 7.330527936586 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0451 + 2 -25.8126 + 3 -11.0397 + 4 -10.4706 + 5 -7.9372 + 6 -7.9252 + 7 -7.9247 + 8 -1.4241 + 9 -1.2857 + 10 -0.8433 + 11 -0.7571 + 12 -0.7397 + 13 -0.5459 + 14 -0.4012 + 15 -0.3833 + 16 -0.3676 + 17 -0.3391 + 18 -0.2136 + 19 0.3249 + 20 0.3724 + 21 0.4302 + 22 0.5752 + 23 0.7251 + 24 0.7785 + 25 0.8253 + 26 0.8379 + 27 0.8946 + 28 1.0802 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.424052D+00 + MO Center= -6.0D-02, 4.3D-01, 7.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.372396 1 C s 30 0.361874 6 Cl s + 26 -0.286583 6 Cl s 15 0.284187 2 F s + 1 -0.168987 1 C s 2 0.160311 1 C s + 32 0.158515 6 Cl py + + Vector 9 Occ=2.000000D+00 E=-1.285660D+00 + MO Center= -4.4D-02, 1.5D+00, 4.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.712078 2 F s 30 -0.234560 6 Cl s + 6 -0.229035 1 C s 10 -0.222611 2 F s + 11 0.203908 2 F s 26 0.183819 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.432896D-01 + MO Center= 1.6D-02, 2.2D-01, 1.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.561809 6 Cl s 6 -0.499221 1 C s + 30 0.371159 6 Cl s 26 -0.296168 6 Cl s + 15 0.279953 2 F s 19 -0.229085 3 H s + 32 -0.168611 6 Cl py + + Vector 11 Occ=2.000000D+00 E=-7.570753D-01 + MO Center= -3.1D-01, 2.8D-01, -1.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.329339 1 C px 31 0.294019 6 Cl px + 23 -0.244156 5 H s 7 0.209725 1 C px + 34 0.176215 6 Cl s + + Vector 12 Occ=2.000000D+00 E=-7.397105D-01 + MO Center= 2.0D-02, 2.5D-01, -3.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.306793 6 Cl s 6 -0.302143 1 C s + 33 0.290227 6 Cl pz 5 0.288365 1 C pz + 21 -0.220588 4 H s 9 0.191411 1 C pz + + Vector 13 Occ=2.000000D+00 E=-5.459031D-01 + MO Center= -6.2D-02, 2.8D-01, -1.4D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.424263 6 Cl py 34 -0.348387 6 Cl s + 4 -0.278001 1 C py 28 -0.198723 6 Cl py + 8 -0.190811 1 C py 36 0.168622 6 Cl py + 18 0.159387 2 F pz 5 0.157749 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.012468D-01 + MO Center= 6.5D-02, 2.0D-01, 1.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.449281 6 Cl pz 37 0.412765 6 Cl pz + 17 0.243433 2 F py 36 0.208683 6 Cl py + 29 -0.203833 6 Cl pz 13 0.195652 2 F py + 22 0.189471 4 H s 18 0.178581 2 F pz + 32 0.178806 6 Cl py 31 0.159532 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.833436D-01 + MO Center= 1.2D-02, 1.2D+00, 4.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.486735 2 F px 12 0.393887 2 F px + 35 -0.314849 6 Cl px 31 -0.304465 6 Cl px + 20 0.238222 3 H s 9 -0.208566 1 C pz + 7 0.180386 1 C px 6 -0.168688 1 C s + 37 0.164447 6 Cl pz 33 0.157261 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.676293D-01 + MO Center= -3.5D-02, 1.9D+00, 5.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.545454 3 H s 18 0.470192 2 F pz + 14 0.377685 2 F pz 6 -0.364417 1 C s + 17 -0.356045 2 F py 13 -0.289607 2 F py + 8 -0.224795 1 C py + + Vector 17 Occ=2.000000D+00 E=-3.391019D-01 + MO Center= -3.2D-02, 4.4D-01, 2.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.468344 6 Cl px 31 0.410487 6 Cl px + 16 0.358337 2 F px 12 0.281244 2 F px + 24 0.280739 5 H s 20 0.218428 3 H s + 3 -0.213816 1 C px 22 -0.211152 4 H s + 23 0.189283 5 H s 27 -0.186769 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-2.135895D-01 + MO Center= -1.9D-02, 1.1D+00, 3.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.442028 2 F py 6 0.415285 1 C s + 36 -0.388825 6 Cl py 18 0.328945 2 F pz + 13 0.323695 2 F py 4 0.272407 1 C py + 9 0.267847 1 C pz 32 -0.247794 6 Cl py + 14 0.242703 2 F pz 5 0.209480 1 C pz + + Vector 19 Occ=0.000000D+00 E= 3.248741D-01 + MO Center= -1.9D-01, 1.4D-01, -5.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.068891 1 C s 22 -1.268861 4 H s + 24 -1.252077 5 H s 34 -1.218476 6 Cl s + 36 -0.746639 6 Cl py 8 -0.694222 1 C py + 37 0.607355 6 Cl pz 9 -0.341843 1 C pz + 35 0.296268 6 Cl px 30 0.209235 6 Cl s + + Vector 20 Occ=0.000000D+00 E= 3.724056D-01 + MO Center= -4.2D-01, 2.6D-01, -7.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.994057 5 H s 22 1.932501 4 H s + 9 1.392498 1 C pz 7 -1.330569 1 C px + 6 0.960596 1 C s 34 -0.526400 6 Cl s + 36 -0.385333 6 Cl py 20 -0.376355 3 H s + 8 -0.355386 1 C py 35 0.305455 6 Cl px + + Vector 21 Occ=0.000000D+00 E= 4.301874D-01 + MO Center= -1.2D-01, -1.6D-01, 4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.701732 6 Cl s 6 -2.316101 1 C s + 36 1.851111 6 Cl py 24 -1.322050 5 H s + 7 -1.251177 1 C px 8 1.104403 1 C py + 9 -1.025380 1 C pz 37 -0.996308 6 Cl pz + 20 0.875372 3 H s 35 -0.677156 6 Cl px + + Vector 22 Occ=0.000000D+00 E= 5.751909D-01 + MO Center= 7.5D-02, 4.1D-01, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 5.235026 3 H s 6 -3.070212 1 C s + 8 -1.711910 1 C py 9 -1.624560 1 C pz + 7 -0.876563 1 C px 15 -0.639542 2 F s + 36 -0.601569 6 Cl py 30 -0.592122 6 Cl s + 24 -0.381604 5 H s 34 -0.340442 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.250542D-01 + MO Center= -3.1D-01, 5.4D-01, -4.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.412829 1 C s 20 -1.319339 3 H s + 30 -0.738425 6 Cl s 36 0.741981 6 Cl py + 9 0.696460 1 C pz 8 -0.656095 1 C py + 24 -0.637045 5 H s 32 -0.584143 6 Cl py + 22 -0.550460 4 H s 7 0.455490 1 C px + + Vector 24 Occ=0.000000D+00 E= 7.784598D-01 + MO Center= 3.5D-02, 1.3D-01, -1.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.617704 1 C py 31 -0.604842 6 Cl px + 7 0.544252 1 C px 9 0.531128 1 C pz + 33 -0.516188 6 Cl pz 35 0.409161 6 Cl px + 34 0.398022 6 Cl s 19 -0.382193 3 H s + 30 -0.325944 6 Cl s 32 -0.321070 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.252502D-01 + MO Center= 2.9D-01, -7.0D-01, -2.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.454336 6 Cl s 37 -1.135583 6 Cl pz + 8 0.823575 1 C py 30 -0.785497 6 Cl s + 33 0.710291 6 Cl pz 32 0.702264 6 Cl py + 20 -0.593306 3 H s 22 -0.556965 4 H s + 31 -0.391263 6 Cl px 36 -0.332201 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.379138D-01 + MO Center= -3.5D-01, -5.4D-01, 2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.369942 6 Cl s 35 -1.292706 6 Cl px + 24 -0.913145 5 H s 31 0.869987 6 Cl px + 30 -0.733900 6 Cl s 8 0.686493 1 C py + 20 -0.582596 3 H s 32 0.433289 6 Cl py + 33 -0.405960 6 Cl pz 9 0.365968 1 C pz + + Vector 27 Occ=0.000000D+00 E= 8.946009D-01 + MO Center= 4.3D-01, 2.0D-01, 5.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.914274 3 H s 34 -2.814351 6 Cl s + 6 -1.362248 1 C s 30 1.327941 6 Cl s + 36 -1.230940 6 Cl py 8 -0.801168 1 C py + 15 -0.771392 2 F s 33 0.522648 6 Cl pz + 31 0.338957 6 Cl px 37 -0.329707 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 1.080223D+00 + MO Center= -2.1D-01, 7.8D-01, -9.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.860514 1 C px 9 -1.728811 1 C pz + 24 1.038804 5 H s 22 -0.908486 4 H s + 21 -0.547906 4 H s 5 0.520954 1 C pz + 3 -0.506254 1 C px 20 -0.449319 3 H s + 23 0.421150 5 H s 34 0.316270 6 Cl s + + + center of mass + -------------- + x = 0.02328698 y = 0.78027271 z = 0.36599013 + + moments of inertia (a.u.) + ------------------ + 308.348268971719 23.034714178089 -4.898715979894 + 23.034714178089 42.765627847672 -39.147547371814 + -4.898715979894 -39.147547371814 286.324956635401 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.88 1.99 0.43 2.26 1.03 1.16 + 2 F 9 9.77 1.99 0.42 2.50 1.55 3.30 + 3 H 1 0.68 0.66 0.02 + 4 H 1 0.83 0.51 0.32 + 5 H 1 0.84 0.57 0.27 + 6 Cl 17 17.00 2.00 1.96 5.91 1.12 3.24 0.89 1.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.177796 0.000000 -0.060360 + 1 0 1 0 -2.384980 0.000000 27.154369 + 1 0 0 1 -1.162179 0.000000 10.763026 + + 2 2 0 0 -18.928000 0.000000 7.462848 + 2 1 1 0 0.813649 0.000000 -11.015049 + 2 1 0 1 -0.756642 0.000000 2.368394 + 2 0 2 0 -32.022035 0.000000 153.627665 + 2 0 1 1 -2.830369 0.000000 26.550752 + 2 0 0 2 -20.482707 0.000000 22.732005 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.471803 1.069495 -0.677556 0.518502 0.076670 1.145482 + 2 F -0.071996 3.752673 1.156671 -0.023174 -0.313594 -0.190636 + 3 H 0.026105 1.724048 0.302533 -0.359129 -0.606118 -0.631436 + 4 H 0.532039 0.948831 -2.282391 0.017001 -0.077496 0.094401 + 5 H -2.087326 0.644852 -0.228797 0.238177 -0.083843 0.048363 + 6 Cl 0.291036 -0.962023 0.389822 -0.391377 1.004382 -0.466174 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 3 energy= -594.661065 + string: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48919760 1.11360903 -0.70996661 2.000 + 2 -0.44654329 2.76685312 0.61122379 1.720 + 3 0.03640822 1.42040343 0.17525384 1.300 + 4 0.54357195 0.94343850 -2.22833106 1.300 + 5 -1.86153718 0.70605103 0.05982192 1.300 + 6 0.01034074 -0.32923864 0.13450219 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 19, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 8, 0 ) 0 + 6 ( 21, 0 ) 0 + number of -cosmo- surface points = 75 + molecular surface = 72.735 angstrom**2 + molecular volume = 45.855 angstrom**3 + G(cav/disp) = 1.224 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 128.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 128.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -591.1951363580 1.76D+00 3.99D-01 128.9 + 2 -591.2964664838 2.94D-01 7.85D-02 129.0 + 3 -591.3040129366 2.53D-02 1.01D-02 129.1 + 4 -591.3044058768 1.32D-02 6.04D-03 129.4 + 5 -591.3045578201 2.42D-03 6.91D-04 129.6 + 6 -591.3045588074 4.18D-04 1.51D-04 129.8 + 7 -591.3045588841 2.04D-04 6.09D-05 130.2 + 8 -591.3045588960 5.91D-05 2.57D-05 130.6 + 9 -591.3045588991 2.65D-05 8.64D-06 130.9 + 10 -591.3045588986 1.11D-05 5.22D-06 131.1 + 11 -591.3045588986 3.57D-06 1.48D-06 131.4 + 12 -591.3045588983 1.73D-06 5.25D-07 131.6 + 13 -591.3045589020 6.29D-07 3.01D-07 131.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -591.3045589020 + (electrostatic) solvation energy = 591.3045589020 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -591.304558902002 + One-electron energy = -1188.978151911249 + Two-electron energy = 407.517503997993 + Nuclear repulsion energy = 181.982897085680 + COSMO energy = 8.173191925573 + + Time for solution = 2.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.1662 + 2 -26.2754 + 3 -11.4560 + 4 -10.6751 + 5 -8.1506 + 6 -8.1007 + 7 -8.0981 + 8 -2.2932 + 9 -1.6065 + 10 -1.2251 + 11 -1.1293 + 12 -0.9539 + 13 -0.7502 + 14 -0.7383 + 15 -0.6365 + 16 -0.4306 + 17 -0.2581 + 18 -0.0278 + 19 0.2761 + 20 0.3947 + 21 0.4254 + 22 0.5083 + 23 0.5665 + 24 0.6676 + 25 0.8355 + 26 0.8846 + 27 0.9204 + 28 1.0205 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.606482D+00 + MO Center= -1.8D-01, 6.5D-01, -3.3D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.601599 2 F s 26 0.352953 6 Cl s + 30 -0.340151 6 Cl s 6 -0.315418 1 C s + 4 0.291645 1 C py 10 -0.165456 2 F s + 2 -0.160989 1 C s 11 0.153460 2 F s + + Vector 10 Occ=2.000000D+00 E=-1.225056D+00 + MO Center= -4.4D-01, 6.5D-01, -2.3D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.371805 1 C px 15 -0.360276 2 F s + 19 0.332501 3 H s 31 0.256979 6 Cl px + 23 -0.199756 5 H s 12 0.189221 2 F px + + Vector 11 Occ=2.000000D+00 E=-1.129283D+00 + MO Center= -4.8D-02, 7.8D-01, -2.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.415935 2 F s 5 -0.303210 1 C pz + 13 0.234612 2 F py 33 -0.233261 6 Cl pz + 19 -0.214813 3 H s 3 0.181653 1 C px + 17 0.171060 2 F py 6 0.158010 1 C s + 30 0.152236 6 Cl s + + Vector 12 Occ=2.000000D+00 E=-9.538615D-01 + MO Center= -1.7D-01, 1.1D+00, 1.9D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.651532 1 C s 34 -0.398953 6 Cl s + 14 -0.383672 2 F pz 18 -0.363544 2 F pz + 20 -0.282127 3 H s 15 -0.188775 2 F s + 30 -0.182435 6 Cl s 4 0.180644 1 C py + 2 0.172886 1 C s + + Vector 13 Occ=2.000000D+00 E=-7.501609D-01 + MO Center= -1.7D-01, 7.7D-01, 2.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.482755 6 Cl s 6 -0.419383 1 C s + 16 0.311674 2 F px 18 -0.297582 2 F pz + 12 0.289259 2 F px 30 0.282850 6 Cl s + 14 -0.276234 2 F pz 33 0.209825 6 Cl pz + 17 0.206752 2 F py 13 0.191165 2 F py + + Vector 14 Occ=2.000000D+00 E=-7.383448D-01 + MO Center= 3.9D-02, 4.3D-01, 2.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.737944 6 Cl s 16 -0.381806 2 F px + 12 -0.367015 2 F px 20 -0.320577 3 H s + 31 0.291287 6 Cl px 30 0.270052 6 Cl s + 4 0.203933 1 C py 26 -0.188390 6 Cl s + 33 0.164884 6 Cl pz 6 -0.152724 1 C s + + Vector 15 Occ=2.000000D+00 E=-6.364872D-01 + MO Center= -2.0D-01, 7.6D-01, -2.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.429160 2 F py 32 0.371066 6 Cl py + 13 0.360680 2 F py 5 0.308411 1 C pz + 34 -0.274428 6 Cl s 4 -0.207445 1 C py + 28 -0.205097 6 Cl py 9 0.195276 1 C pz + 16 -0.182652 2 F px 3 0.173658 1 C px + + Vector 16 Occ=2.000000D+00 E=-4.306383D-01 + MO Center= -4.5D-02, 1.3D-01, -2.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.508143 6 Cl pz 37 0.434845 6 Cl pz + 32 0.271242 6 Cl py 15 -0.252027 2 F s + 6 0.250075 1 C s 22 0.238732 4 H s + 29 -0.223157 6 Cl pz 5 -0.208091 1 C pz + 24 0.200749 5 H s 36 0.201127 6 Cl py + + Vector 17 Occ=2.000000D+00 E=-2.580955D-01 + MO Center= -7.0D-02, -1.9D-02, 2.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.793096 6 Cl px 31 0.491378 6 Cl px + 7 -0.458628 1 C px 3 -0.400192 1 C px + 20 0.280570 3 H s 6 -0.268841 1 C s + 24 0.264461 5 H s 36 0.234318 6 Cl py + 27 -0.202124 6 Cl px 37 -0.200616 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-2.780720D-02 + MO Center= -9.8D-01, 3.2D-01, 7.6D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.460105 5 H s 6 -1.430404 1 C s + 7 0.934182 1 C px 37 -0.492263 6 Cl pz + 8 0.451600 1 C py 34 -0.353741 6 Cl s + 15 -0.330277 2 F s 36 -0.320471 6 Cl py + 4 0.217568 1 C py 3 0.196541 1 C px + + Vector 19 Occ=0.000000D+00 E= 2.760987D-01 + MO Center= 2.9D-01, 2.8D-01, -1.2D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.214014 4 H s 9 1.480871 1 C pz + 24 -1.279578 5 H s 7 -0.909452 1 C px + 20 -0.552343 3 H s 34 0.474860 6 Cl s + 6 -0.458645 1 C s 37 -0.442058 6 Cl pz + 8 0.284939 1 C py 5 0.282771 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.947162D-01 + MO Center= 6.0D-02, -2.6D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -5.060511 6 Cl s 6 4.648846 1 C s + 36 -2.892123 6 Cl py 20 1.096744 3 H s + 37 0.981739 6 Cl pz 35 0.844649 6 Cl px + 8 -0.691788 1 C py 9 0.636374 1 C pz + 15 -0.553914 2 F s 18 0.377296 2 F pz + + Vector 21 Occ=0.000000D+00 E= 4.254392D-01 + MO Center= -2.9D-01, 4.5D-01, -3.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.281677 1 C s 20 -5.342554 3 H s + 34 -2.530373 6 Cl s 9 1.925531 1 C pz + 7 1.582755 1 C px 37 1.279443 6 Cl pz + 24 0.999402 5 H s 35 0.852033 6 Cl px + 8 -0.755845 1 C py 15 0.683651 2 F s + + Vector 22 Occ=0.000000D+00 E= 5.083291D-01 + MO Center= -2.6D-01, 1.9D-01, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 4.923694 3 H s 34 -4.011887 6 Cl s + 6 -2.338004 1 C s 8 -2.096875 1 C py + 36 -1.771554 6 Cl py 9 -1.583693 1 C pz + 24 1.519309 5 H s 37 1.296807 6 Cl pz + 35 0.712583 6 Cl px 15 0.602183 2 F s + + Vector 23 Occ=0.000000D+00 E= 5.664962D-01 + MO Center= 3.0D-01, 6.9D-01, 1.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 5.405845 3 H s 34 -3.645819 6 Cl s + 36 -1.764206 6 Cl py 8 -0.935017 1 C py + 15 -0.798110 2 F s 7 0.487366 1 C px + 6 -0.484088 1 C s 37 0.464951 6 Cl pz + 31 -0.419781 6 Cl px 35 0.358283 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 6.676236D-01 + MO Center= -3.6D-01, 7.4D-01, -6.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.592607 6 Cl s 6 -2.780906 1 C s + 8 2.426201 1 C py 20 -2.259113 3 H s + 36 1.385526 6 Cl py 30 0.884370 6 Cl s + 9 -0.619005 1 C pz 33 -0.574305 6 Cl pz + 22 0.525223 4 H s 24 0.514393 5 H s + + Vector 25 Occ=0.000000D+00 E= 8.355399D-01 + MO Center= 3.8D-01, -1.1D-01, -4.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.606544 6 Cl s 20 -2.395331 3 H s + 36 1.473304 6 Cl py 6 -1.448713 1 C s + 22 -1.265301 4 H s 35 1.235490 6 Cl px + 31 -1.145990 6 Cl px 9 -1.064376 1 C pz + 24 1.067968 5 H s 8 0.902765 1 C py + + Vector 26 Occ=0.000000D+00 E= 8.845871D-01 + MO Center= -2.2D-01, -2.2D-01, -7.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 7.671533 6 Cl s 20 -5.120572 3 H s + 8 2.566947 1 C py 36 1.699527 6 Cl py + 30 -1.214007 6 Cl s 37 -1.095529 6 Cl pz + 35 -1.088917 6 Cl px 6 -0.991699 1 C s + 24 -0.991348 5 H s 32 0.979360 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.203991D-01 + MO Center= -1.4D-01, 2.4D-01, 3.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.147454 6 Cl s 20 -3.097045 3 H s + 36 1.951741 6 Cl py 24 -1.355311 5 H s + 30 -1.083172 6 Cl s 33 -0.822868 6 Cl pz + 37 0.637174 6 Cl pz 4 0.537936 1 C py + 35 -0.525642 6 Cl px 5 0.430394 1 C pz + + Vector 28 Occ=0.000000D+00 E= 1.020504D+00 + MO Center= -2.8D-01, 6.6D-01, -3.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.527842 1 C pz 24 -2.877258 5 H s + 7 -2.857279 1 C px 22 2.376498 4 H s + 6 1.677823 1 C s 15 -0.881720 2 F s + 20 -0.737080 3 H s 3 0.681602 1 C px + 5 -0.578144 1 C pz 30 -0.547726 6 Cl s + + + center of mass + -------------- + x = -0.22153646 y = 0.83358899 z = 0.08388387 + + moments of inertia (a.u.) + ------------------ + 137.939378248675 18.144374339426 1.013439133348 + 18.144374339426 25.401776101848 -14.443966773608 + 1.013439133348 -14.443966773608 126.676421510926 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 5.37 2.00 0.56 2.94 -0.02 -0.10 + 2 F 9 9.08 1.99 0.46 2.60 1.56 2.48 + 3 H 1 0.97 0.87 0.10 + 4 H 1 0.64 0.47 0.17 + 5 H 1 2.97 0.60 2.36 + 6 Cl 17 16.97 2.00 1.96 5.92 1.12 3.18 1.15 1.63 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 2.781371 0.000000 -8.059840 + 1 0 1 0 0.063362 0.000000 29.056168 + 1 0 0 1 -0.976781 0.000000 1.534496 + + 2 2 0 0 -29.454228 0.000000 6.994428 + 2 1 1 0 1.795576 0.000000 -15.196003 + 2 1 0 1 1.222775 0.000000 -1.665151 + 2 0 2 0 -20.847134 0.000000 81.588934 + 2 0 1 1 -0.030696 0.000000 7.912806 + 2 0 0 2 -19.073218 0.000000 11.693962 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.489198 1.113609 -0.709967 1.846011 -2.787588 4.082564 + 2 F -0.446543 2.766853 0.611224 0.185146 -1.393573 -0.533364 + 3 H 0.036408 1.420403 0.175254 -1.203905 -0.734661 -1.368833 + 4 H 0.543572 0.943438 -2.228331 0.015493 -0.149442 0.147349 + 5 H -1.861537 0.706051 0.059822 0.822359 -0.010050 -0.043724 + 6 Cl 0.010341 -0.329239 0.134502 -1.665104 5.075314 -2.283992 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 4 energy= -591.304559 + string: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55036548 1.13291702 -0.74452176 2.000 + 2 -0.79371389 1.63238638 0.23917341 1.720 + 3 0.05746069 1.38346065 0.13703245 1.300 + 4 0.60937280 0.95075231 -2.10312896 1.300 + 5 -1.59810777 0.82239514 0.37657696 1.300 + 6 -0.29980481 0.33828892 -0.05685136 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 13, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 5, 0 ) 0 + 6 ( 23, 0 ) 0 + number of -cosmo- surface points = 74 + molecular surface = 60.617 angstrom**2 + molecular volume = 39.131 angstrom**3 + G(cav/disp) = 1.163 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -58677,283 +56095,301 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.677D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7543295799 1.30D-03 3.53D-04 129.5 - 2 -595.7543293650 1.24D-05 5.14D-06 129.6 - 3 -595.7543293933 3.62D-06 1.28D-06 129.6 - 4 -595.7543294031 5.35D-07 2.45D-07 129.7 + 1 -572.3084842401 4.27D+00 1.64D+00 131.9 + 2 -572.6174317746 9.83D-01 3.13D-01 132.0 + 3 -572.6491276665 4.11D-01 1.58D-01 132.1 + 4 -572.6535866644 1.93D-01 7.88D-02 132.2 + 5 -572.6544865452 2.01D-02 1.75D-02 132.3 + 6 -572.6548625696 1.50D-02 9.34D-03 132.5 + 7 -572.6550234514 1.66D-03 8.71D-04 132.7 + 8 -572.6550244156 5.89D-04 3.44D-04 133.0 + 9 -572.6550245410 2.73D-04 1.60D-04 133.3 + 10 -572.6550245681 1.30D-04 7.70D-05 133.6 + 11 -572.6550245763 6.37D-05 3.77D-05 133.8 + 12 -572.6550245745 7.42D-06 4.03D-06 134.1 + 13 -572.6550245801 1.15D-06 5.32D-07 134.3 + 14 -572.6550245764 3.96D-07 1.28D-07 134.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7543294031 - (electrostatic) solvation energy = 595.7543294031 (******** kcal/mol) + sol phase energy = -572.6550245764 + (electrostatic) solvation energy = 572.6550245764 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.754329403062 - One-electron energy = -1001.665734377776 - Two-electron energy = 318.311787899632 - Nuclear repulsion energy = 81.075148799765 - COSMO energy = 6.524468275317 + Total SCF energy = -572.655024576385 + One-electron energy = -1396.335491402244 + Two-electron energy = 495.900501290522 + Nuclear repulsion energy = 319.455133099677 + COSMO energy = 8.324832435660 - Time for solution = 0.3s + Time for solution = 2.5s Final eigenvalues ----------------- 1 - 1 -103.9727 - 2 -26.0989 - 3 -11.2221 - 4 -10.3617 - 5 -7.8245 - 6 -7.8245 - 7 -7.8245 - 8 -1.5159 - 9 -0.9485 - 10 -0.9267 - 11 -0.6552 - 12 -0.6420 - 13 -0.6023 - 14 -0.5083 - 15 -0.5080 - 16 -0.3629 - 17 -0.3627 - 18 -0.3595 - 19 0.3004 - 20 0.3285 - 21 0.3639 - 22 0.3811 - 23 0.7404 - 24 0.8681 - 25 0.8701 - 26 0.8764 - 27 0.9492 - 28 0.9589 + 1 -105.3169 + 2 -27.4013 + 3 -13.8932 + 4 -11.8937 + 5 -9.4051 + 6 -9.3335 + 7 -9.2848 + 8 -3.9383 + 9 -3.0043 + 10 -2.3125 + 11 -1.8327 + 12 -1.5453 + 13 -0.9723 + 14 -0.8298 + 15 -0.5665 + 16 -0.4218 + 17 -0.2423 + 18 -0.0729 + 19 0.2702 + 20 0.3401 + 21 0.4181 + 22 0.4842 + 23 0.5894 + 24 0.6176 + 25 0.6513 + 26 0.9004 + 27 1.0206 + 28 1.0951 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.485193D-01 - MO Center= 1.4D-01, -8.5D-01, 5.3D-02, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-3.004322D+00 + MO Center= -4.4D-01, 6.9D-01, 2.4D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.455805 6 Cl s 30 0.452982 6 Cl s - 26 -0.378741 6 Cl s 6 0.321478 1 C s + 19 0.634938 3 H s 12 0.435250 2 F px + 6 0.403237 1 C s 34 -0.349779 6 Cl s + 3 0.340387 1 C px 23 -0.306260 5 H s + 15 -0.272875 2 F s 13 0.246694 2 F py + 24 -0.205179 5 H s 30 -0.204193 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.267136D-01 - MO Center= -4.7D-04, 2.1D-01, 2.7D-02, r^2= 3.3D+00 + Vector 10 Occ=2.000000D+00 E=-2.312529D+00 + MO Center= -3.9D-01, 7.8D-01, 8.0D-02, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.481121 1 C s 34 -0.334727 6 Cl s - 30 -0.319209 6 Cl s 26 0.270056 6 Cl s - 15 -0.221335 2 F s 2 0.175661 1 C s - 1 -0.166004 1 C s + 34 1.065662 6 Cl s 6 -0.884922 1 C s + 14 0.597547 2 F pz 4 -0.385150 1 C py + 15 0.354892 2 F s 5 -0.283242 1 C pz + 20 -0.230385 3 H s 26 -0.218553 6 Cl s + 13 -0.211285 2 F py 33 0.205113 6 Cl pz - Vector 11 Occ=2.000000D+00 E=-6.552220D-01 - MO Center= -1.9D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-1.832709D+00 + MO Center= -4.4D-01, 9.8D-01, 4.9D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.311324 2 F pz 14 0.288584 2 F pz - 5 0.242630 1 C pz 9 0.215109 1 C pz - 16 0.204260 2 F px 12 0.188588 2 F px - 19 0.153282 3 H s + 34 -1.122633 6 Cl s 6 1.091307 1 C s + 15 -0.881587 2 F s 13 -0.549209 2 F py + 5 0.313918 1 C pz 36 -0.269296 6 Cl py + 12 0.205783 2 F px 14 -0.183162 2 F pz - Vector 12 Occ=2.000000D+00 E=-6.419859D-01 - MO Center= -2.4D-01, 1.9D+00, -5.9D-03, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-1.545277D+00 + MO Center= -1.4D-01, 3.9D-01, -3.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.353028 2 F px 12 0.326377 2 F px - 7 0.230879 1 C px 3 0.226150 1 C px - 18 -0.209817 2 F pz 14 -0.193947 2 F pz + 15 0.603262 2 F s 34 -0.491383 6 Cl s + 30 -0.470829 6 Cl s 26 0.378363 6 Cl s + 2 -0.263587 1 C s 20 0.243177 3 H s + 1 0.219965 1 C s 33 0.216212 6 Cl pz + 4 0.202847 1 C py 24 0.186035 5 H s - Vector 13 Occ=2.000000D+00 E=-6.023432D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-9.723224D-01 + MO Center= -3.4D-01, 4.6D-01, -2.7D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.463319 2 F py 13 0.389567 2 F py - 4 -0.256254 1 C py 18 0.186636 2 F pz - 14 0.162496 2 F pz 8 -0.155738 1 C py + 3 0.706583 1 C px 34 -0.456923 6 Cl s + 12 -0.388243 2 F px 16 -0.375054 2 F px + 31 0.372210 6 Cl px 4 0.298408 1 C py + 32 0.263775 6 Cl py 19 -0.254742 3 H s + 13 -0.202321 2 F py 27 -0.186941 6 Cl px - Vector 14 Occ=2.000000D+00 E=-5.082866D-01 - MO Center= -2.9D-01, 1.7D+00, 1.3D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-8.298420D-01 + MO Center= -9.0D-02, 6.8D-03, 1.5D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.432941 2 F px 12 0.365449 2 F px - 3 -0.282831 1 C px 24 0.217562 5 H s - 23 0.199582 5 H s 19 -0.170793 3 H s - 20 -0.152194 3 H s + 30 0.606650 6 Cl s 33 0.418226 6 Cl pz + 15 -0.394545 2 F s 34 0.253335 6 Cl s + 4 0.241393 1 C py 32 -0.218698 6 Cl py + 5 0.184149 1 C pz 29 -0.180064 6 Cl pz + 26 -0.175893 6 Cl s 14 -0.172881 2 F pz - Vector 15 Occ=2.000000D+00 E=-5.080413D-01 - MO Center= -8.3D-02, 1.7D+00, -3.9D-02, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-5.664855D-01 + MO Center= -2.7D-01, 2.4D-01, 6.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.418864 2 F pz 14 0.354027 2 F pz - 5 -0.280049 1 C pz 22 0.228976 4 H s - 21 0.209260 4 H s + 31 0.811986 6 Cl px 3 -0.701389 1 C px + 6 -0.499597 1 C s 24 -0.491229 5 H s + 15 0.462469 2 F s 20 0.428550 3 H s + 34 0.428692 6 Cl s 7 -0.413035 1 C px + 23 -0.394124 5 H s 35 0.355852 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.629314D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-4.217959D-01 + MO Center= -2.3D-01, 5.2D-01, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580696 6 Cl pz 33 0.549830 6 Cl pz - 29 -0.263169 6 Cl pz + 34 1.160663 6 Cl s 33 0.621426 6 Cl pz + 5 -0.457537 1 C pz 24 -0.451642 5 H s + 37 0.418551 6 Cl pz 36 0.412884 6 Cl py + 20 -0.409260 3 H s 9 -0.374485 1 C pz + 8 0.277184 1 C py 6 -0.265625 1 C s - Vector 17 Occ=2.000000D+00 E=-3.627450D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-2.422539D-01 + MO Center= 1.2D-02, 2.4D-01, -5.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.579479 6 Cl px 31 0.549046 6 Cl px - 27 -0.262753 6 Cl px + 34 -1.563935 6 Cl s 6 1.446667 1 C s + 15 -1.266965 2 F s 22 -0.730461 4 H s + 8 -0.595984 1 C py 20 0.575534 3 H s + 24 0.531694 5 H s 32 0.503793 6 Cl py + 19 0.422123 3 H s 36 0.378864 6 Cl py - Vector 18 Occ=2.000000D+00 E=-3.595197D-01 - MO Center= 2.7D-01, -1.8D+00, 8.5D-02, r^2= 1.4D+00 + Vector 18 Occ=2.000000D+00 E=-7.290005D-02 + MO Center= 1.6D-01, 7.4D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575322 6 Cl py 32 0.552017 6 Cl py - 28 -0.263421 6 Cl py + 20 3.746830 3 H s 6 -2.653112 1 C s + 34 -2.406019 6 Cl s 24 1.567043 5 H s + 22 1.181991 4 H s 15 -0.757110 2 F s + 7 -0.595739 1 C px 37 -0.553546 6 Cl pz + 36 -0.527188 6 Cl py 35 0.281745 6 Cl px - Vector 19 Occ=0.000000D+00 E= 3.004359D-01 - MO Center= -6.4D-02, 1.1D+00, 1.0D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 2.701619D-01 + MO Center= -7.8D-01, 6.4D-01, -1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.568069 1 C s 20 -1.162838 3 H s - 8 -0.943952 1 C py 24 -0.778568 5 H s - 22 -0.772329 4 H s 15 0.356686 2 F s - 4 -0.263178 1 C py 17 -0.250230 2 F py - 7 0.235323 1 C px 9 0.171937 1 C pz + 24 2.521434 5 H s 6 -2.258196 1 C s + 34 1.609532 6 Cl s 20 -1.156501 3 H s + 35 1.035103 6 Cl px 9 -0.955152 1 C pz + 37 -0.757501 6 Cl pz 8 0.753070 1 C py + 22 -0.588611 4 H s 7 -0.577750 1 C px - Vector 20 Occ=0.000000D+00 E= 3.284631D-01 - MO Center= -3.0D-01, 9.8D-01, -4.1D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 3.401265D-01 + MO Center= 6.2D-02, 7.5D-01, -4.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.549753 1 C s 22 -1.075316 4 H s - 24 -1.004533 5 H s 9 -0.586556 1 C pz - 15 -0.382803 2 F s 17 0.366375 2 F py - 7 -0.339014 1 C px 8 0.221086 1 C py - 13 0.199168 2 F py 30 0.198459 6 Cl s + 20 5.395116 3 H s 6 -3.691832 1 C s + 22 -1.423079 4 H s 36 -1.405303 6 Cl py + 9 -1.362633 1 C pz 37 -1.240874 6 Cl pz + 8 1.209872 1 C py 35 -0.588179 6 Cl px + 17 -0.362878 2 F py 13 -0.229310 2 F py - Vector 21 Occ=0.000000D+00 E= 3.639494D-01 - MO Center= -3.8D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 4.181157D-01 + MO Center= -3.0D-01, 1.5D-01, 4.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.507117 5 H s 22 1.441688 4 H s - 7 -1.193953 1 C px 9 0.660358 1 C pz - 3 -0.280394 1 C px 8 -0.167516 1 C py - 5 0.156102 1 C pz + 34 15.860726 6 Cl s 20 -8.331403 3 H s + 6 -5.572409 1 C s 36 4.540024 6 Cl py + 24 -3.978097 5 H s 37 -2.469504 6 Cl pz + 8 2.104622 1 C py 9 2.047262 1 C pz + 35 -1.006751 6 Cl px 15 -0.927737 2 F s - Vector 22 Occ=0.000000D+00 E= 3.811216D-01 - MO Center= 2.6D-01, 1.0D+00, 6.1D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 4.842440D-01 + MO Center= -2.7D-01, -2.0D-01, -2.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.827128 3 H s 9 -1.131530 1 C pz - 6 -0.740217 1 C s 22 -0.579963 4 H s - 7 -0.571495 1 C px 24 -0.538015 5 H s - 8 -0.500243 1 C py 15 0.376841 2 F s - 17 -0.311440 2 F py 5 -0.233048 1 C pz + 34 20.242864 6 Cl s 6 -14.175403 1 C s + 36 5.760393 6 Cl py 24 -4.245868 5 H s + 20 -3.427638 3 H s 35 -3.208977 6 Cl px + 9 -2.271043 1 C pz 37 -1.731139 6 Cl pz + 8 1.028965 1 C py 22 -0.962136 4 H s - Vector 23 Occ=0.000000D+00 E= 7.403680D-01 - MO Center= 2.6D-01, -1.7D+00, 7.2D-02, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 5.893724D-01 + MO Center= -3.5D-01, 3.4D-01, -2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.742944 6 Cl s 34 -1.603496 6 Cl s - 26 -0.417069 6 Cl s 6 -0.386305 1 C s - 4 -0.272425 1 C py 8 0.183748 1 C py - 20 0.176071 3 H s 32 -0.162009 6 Cl py - 36 0.152790 6 Cl py + 34 16.793980 6 Cl s 20 -9.161584 3 H s + 6 -8.211343 1 C s 36 4.975897 6 Cl py + 8 2.505624 1 C py 22 -2.062584 4 H s + 7 1.916041 1 C px 9 -1.621898 1 C pz + 37 -1.298241 6 Cl pz 30 0.650219 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.681207D-01 - MO Center= 2.0D-01, -1.5D+00, 8.6D-02, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 6.176137D-01 + MO Center= 6.1D-02, 4.2D-01, -3.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.122839 6 Cl pz 37 -1.037601 6 Cl pz - 9 -0.557421 1 C pz 29 -0.326360 6 Cl pz - 31 -0.276815 6 Cl px 21 -0.263221 4 H s - 35 0.256410 6 Cl px 5 0.180395 1 C pz - 22 -0.171578 4 H s 19 0.165686 3 H s + 34 5.243992 6 Cl s 6 -4.673729 1 C s + 22 -2.282967 4 H s 36 2.177995 6 Cl py + 24 1.976988 5 H s 37 -1.708688 6 Cl pz + 9 -1.531456 1 C pz 20 -1.381213 3 H s + 15 1.202487 2 F s 35 1.052355 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.700952D-01 - MO Center= 2.5D-01, -1.5D+00, 5.2D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 6.513458D-01 + MO Center= -1.8D-01, 2.7D-01, 9.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.126400 6 Cl px 35 -1.042712 6 Cl px - 7 -0.520595 1 C px 27 -0.327237 6 Cl px - 33 0.282519 6 Cl pz 37 -0.261692 6 Cl pz - 23 -0.247884 5 H s 9 -0.183463 1 C pz - 24 -0.176089 5 H s 19 0.172908 3 H s + 34 8.118067 6 Cl s 6 -4.518934 1 C s + 36 2.414266 6 Cl py 20 -2.336542 3 H s + 24 -2.296650 5 H s 7 -2.094776 1 C px + 35 1.007499 6 Cl px 9 -0.783908 1 C pz + 3 0.686993 1 C px 31 -0.687435 6 Cl px - Vector 26 Occ=0.000000D+00 E= 8.763812D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 + Vector 26 Occ=0.000000D+00 E= 9.003593D-01 + MO Center= -1.6D-01, 1.9D-01, -1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.032684 6 Cl py 36 -0.921003 6 Cl py - 4 -0.500972 1 C py 8 0.408176 1 C py - 6 -0.328272 1 C s 28 -0.302305 6 Cl py - 20 0.165112 3 H s 31 -0.156253 6 Cl px + 34 33.215422 6 Cl s 20 -14.750515 3 H s + 6 -14.030946 1 C s 36 7.751034 6 Cl py + 24 -5.609084 5 H s 8 3.703698 1 C py + 37 -2.657987 6 Cl pz 35 -2.489139 6 Cl px + 22 -1.309921 4 H s 30 -1.224855 6 Cl s - Vector 27 Occ=0.000000D+00 E= 9.491910D-01 - MO Center= -1.7D-01, 8.3D-01, -1.6D-01, r^2= 3.0D+00 + Vector 27 Occ=0.000000D+00 E= 1.020587D+00 + MO Center= -4.3D-01, 6.7D-01, -2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.189822 1 C pz 7 0.753991 1 C px - 5 -0.620235 1 C pz 19 -0.504840 3 H s - 3 -0.406482 1 C px 33 0.379161 6 Cl pz - 37 -0.377795 6 Cl pz 23 0.286467 5 H s - 21 0.242612 4 H s 31 0.225090 6 Cl px + 34 4.752813 6 Cl s 9 4.257677 1 C pz + 24 -4.255738 5 H s 20 -3.702978 3 H s + 22 2.124731 4 H s 6 1.795396 1 C s + 7 -1.512881 1 C px 30 -1.342688 6 Cl s + 36 1.282416 6 Cl py 17 -0.915294 2 F py - Vector 28 Occ=0.000000D+00 E= 9.589461D-01 - MO Center= -7.2D-02, 9.1D-01, 7.8D-02, r^2= 2.9D+00 + Vector 28 Occ=0.000000D+00 E= 1.095091D+00 + MO Center= -1.2D-01, 7.3D-01, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.116337 1 C px 9 -0.727138 1 C pz - 3 -0.617408 1 C px 21 -0.477833 4 H s - 23 0.451251 5 H s 5 0.400123 1 C pz - 35 -0.346866 6 Cl px 31 0.344235 6 Cl px - 37 0.233342 6 Cl pz 33 -0.232119 6 Cl pz + 6 5.943331 1 C s 34 -5.597269 6 Cl s + 15 -2.105509 2 F s 36 -1.431245 6 Cl py + 17 1.389093 2 F py 32 1.160041 6 Cl py + 9 1.125802 1 C pz 30 1.128971 6 Cl s + 8 -0.927417 1 C py 20 0.919173 3 H s center of mass -------------- - x = 0.07373837 y = 0.05403202 z = 0.14114217 + x = -0.47986263 y = 0.86415408 z = -0.11567255 moments of inertia (a.u.) ------------------ - 967.793047685918 118.683690557549 0.132631064999 - 118.683690557549 27.194799446145 -4.705242784566 - 0.132631064999 -4.705242784566 981.624112737864 + 33.578539608438 7.695819949185 3.813103135751 + 7.695819949185 17.359767577185 -2.007333544928 + 3.813103135751 -2.007333544928 27.842190123366 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 3.73 2.05 0.72 3.92 -2.52 -0.44 + 2 F 9 7.11 2.00 0.74 3.87 0.57 -0.06 + 3 H 1 3.55 1.24 2.31 + 4 H 1 2.34 0.38 1.95 + 5 H 1 2.05 0.99 1.07 + 6 Cl 17 17.22 2.00 1.95 5.96 1.18 3.37 1.45 1.32 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -58962,19 +56398,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.425080 0.000000 2.220125 - 1 0 1 0 2.231394 0.000000 3.444050 - 1 0 0 1 -0.294281 0.000000 4.517598 + 1 1 0 0 -1.570834 0.000000 -16.473574 + 1 0 1 0 -0.238267 0.000000 30.396499 + 1 0 0 1 2.172452 0.000000 -4.870563 - 2 2 0 0 -20.461738 0.000000 12.933514 - 2 1 1 0 2.738875 0.000000 -57.143254 - 2 1 0 1 0.006950 0.000000 0.338962 - 2 0 2 0 -41.128504 0.000000 466.293824 - 2 0 1 1 0.021124 0.000000 2.087556 - 2 0 0 2 -20.109342 0.000000 6.741975 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -22.603047 0.000000 11.943844 + 2 1 1 0 -2.425693 0.000000 -17.781510 + 2 1 0 1 2.908403 0.000000 -0.835736 + 2 0 2 0 -20.177227 0.000000 37.122870 + 2 0 1 1 1.665690 0.000000 -3.374305 + 2 0 0 2 -27.061125 0.000000 8.479396 NWChem Gradients Module ----------------------- @@ -58991,2747 +56424,75 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.289844 2.215717 -0.071360 0.001298 -0.026510 -0.003740 - 2 F -0.488678 4.966860 0.281624 0.010615 0.020812 0.023084 - 3 H 0.738254 1.823475 1.572825 -0.011585 0.024259 -0.013546 - 4 H 0.740603 1.680203 -1.758901 0.001688 -0.012503 -0.003859 - 5 H -2.106610 1.271850 -0.084346 -0.001350 -0.012358 -0.002213 - 6 Cl 0.528532 -3.489854 0.157739 -0.000665 0.006300 0.000274 + 1 C -0.550365 1.132917 -0.744522 2.886563 -9.731318 23.041139 + 2 F -0.793714 1.632386 0.239173 8.123899 -16.789475 -11.394995 + 3 H 0.057461 1.383461 0.137032 -5.537684 -3.337227 -1.542170 + 4 H 0.609373 0.950752 -2.103129 -0.186953 -0.140725 0.422924 + 5 H -1.598108 0.822395 0.376577 3.132493 0.760008 -1.058377 + 6 Cl -0.299805 0.338289 -0.056851 -8.418318 29.238737 -9.468521 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75432940306234 - neb: running bead 3 + string: finished bead 5 energy= -572.655025 + string: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32423165 2.07186540 -0.17616303 2.000 - 2 -0.31733396 5.03229282 0.59326570 1.720 - 3 0.65902466 1.88321757 1.46203137 1.300 - 4 0.69303573 1.57463927 -1.88177819 1.300 - 5 -2.17588021 1.17327711 -0.20244001 1.300 - 6 0.58764194 -3.26704074 0.30266512 2.050 + 1 -0.57068782 0.97719416 -0.83825106 2.000 + 2 -0.05774571 1.04505421 0.84577542 1.720 + 3 -0.14784196 1.52838440 -0.02242396 1.300 + 4 0.60939468 0.95092200 -2.10172757 1.300 + 5 -1.55727876 0.97782728 0.40556044 1.300 + 6 -0.54565835 0.12042563 -0.24265060 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 381 ) 381 - 3 ( 8, 118 ) 118 - 4 ( 11, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.601 angstrom**2 - molecular volume = 55.920 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 132.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 132.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.703D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7191992868 1.61D-03 4.18D-04 130.3 - 2 -595.7191992720 2.26D-05 1.13D-05 130.4 - 3 -595.7191993080 2.43D-06 9.04D-07 130.4 - 4 -595.7191993096 4.27D-07 1.64D-07 130.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7191993096 - (electrostatic) solvation energy = 595.7191993096 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.719199309569 - One-electron energy = -1001.846193603395 - Two-electron energy = 318.557675359275 - Nuclear repulsion energy = 81.013307953659 - COSMO energy = 6.556010980892 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9741 - 2 -26.0679 - 3 -11.2292 - 4 -10.3631 - 5 -7.8259 - 6 -7.8258 - 7 -7.8258 - 8 -1.4636 - 9 -0.9557 - 10 -0.9261 - 11 -0.6455 - 12 -0.6121 - 13 -0.5501 - 14 -0.5126 - 15 -0.5004 - 16 -0.3643 - 17 -0.3640 - 18 -0.3590 - 19 0.2478 - 20 0.3089 - 21 0.3580 - 22 0.3795 - 23 0.7397 - 24 0.8643 - 25 0.8661 - 26 0.8951 - 27 0.9448 - 28 0.9568 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.463594D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.788158 2 F s 10 -0.248100 2 F s - 11 0.236973 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.556570D-01 - MO Center= 1.2D-01, -5.6D-01, 7.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.423003 6 Cl s 34 0.420544 6 Cl s - 6 0.366510 1 C s 26 -0.352625 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.261452D-01 - MO Center= 5.0D-02, -7.3D-02, 4.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.461459 1 C s 34 -0.378842 6 Cl s - 30 -0.357662 6 Cl s 26 0.303376 6 Cl s - 15 -0.174606 2 F s 2 0.169050 1 C s - 1 -0.158806 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.454602D-01 - MO Center= -1.3D-01, 1.5D+00, 6.0D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.291524 1 C pz 9 0.223011 1 C pz - 17 -0.200855 2 F py 19 0.194755 3 H s - 18 0.190018 2 F pz 13 -0.177604 2 F py - 14 0.176434 2 F pz 3 0.150167 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.121311D-01 - MO Center= -2.3D-01, 1.6D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.297527 2 F px 12 0.272127 2 F px - 3 0.270388 1 C px 7 0.258680 1 C px - 23 -0.167991 5 H s 21 0.163848 4 H s - 18 -0.161805 2 F pz 5 -0.150049 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.501418D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.386034 2 F pz 14 0.331740 2 F pz - 17 0.321544 2 F py 13 0.268484 2 F py - 4 -0.202000 1 C py 8 -0.177310 1 C py - 16 0.163581 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.125851D-01 - MO Center= -2.2D-01, 2.0D+00, 6.0D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.433212 2 F px 12 0.369726 2 F px - 18 -0.251427 2 F pz 3 -0.214441 1 C px - 14 -0.214683 2 F pz 22 -0.186765 4 H s - 24 0.186971 5 H s 23 0.164866 5 H s - 21 -0.162818 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.004458D-01 - MO Center= -9.5D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.341418 2 F py 18 -0.299790 2 F pz - 13 0.283830 2 F py 14 -0.257368 2 F pz - 16 -0.232516 2 F px 5 0.212519 1 C pz - 12 -0.198155 2 F px 19 0.197827 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.643189D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.570133 6 Cl pz 33 0.540442 6 Cl pz - 29 -0.258612 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.639816D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.568866 6 Cl px 31 0.539727 6 Cl px - 27 -0.258206 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.590383D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574233 6 Cl py 32 0.547380 6 Cl py - 28 -0.261376 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.478047D-01 - MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.729613 1 C py 20 0.506712 3 H s - 17 0.427072 2 F py 15 -0.405245 2 F s - 4 0.370273 1 C py 9 -0.300857 1 C pz - 7 -0.263848 1 C px 13 0.255099 2 F py - 18 0.160747 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.089195D-01 - MO Center= -2.7D-01, 7.3D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.216271 1 C s 24 -1.241808 5 H s - 22 -1.234027 4 H s 20 -0.812076 3 H s - 8 -0.499036 1 C py 9 -0.202218 1 C pz - 1 -0.160839 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.580097D-01 - MO Center= -3.8D-01, 7.4D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.473765 5 H s 22 1.450850 4 H s - 7 -1.191920 1 C px 9 0.636813 1 C pz - 3 -0.279115 1 C px 8 -0.161675 1 C py - 5 0.151831 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.794739D-01 - MO Center= 2.7D-01, 9.7D-01, 5.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.089266 3 H s 9 -1.320951 1 C pz - 22 -0.729625 4 H s 6 -0.670775 1 C s - 7 -0.657432 1 C px 24 -0.608629 5 H s - 8 -0.366948 1 C py 5 -0.241734 1 C pz - 15 0.199763 2 F s 17 -0.195650 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.396743D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746624 6 Cl s 34 -1.600139 6 Cl s - 26 -0.419370 6 Cl s 6 -0.346840 1 C s - 4 -0.243851 1 C py 32 -0.193369 6 Cl py - 36 0.191596 6 Cl py 8 0.181015 1 C py - 20 0.160100 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.642693D-01 - MO Center= 1.9D-01, -1.2D+00, 1.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.024025 6 Cl pz 37 -0.941325 6 Cl pz - 9 -0.637194 1 C pz 31 -0.480976 6 Cl px - 35 0.441704 6 Cl px 29 -0.298023 6 Cl pz - 21 -0.291886 4 H s 5 0.224281 1 C pz - 22 -0.190830 4 H s 7 0.188156 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.661067D-01 - MO Center= 2.4D-01, -1.2D+00, 6.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.004962 6 Cl px 35 -0.925731 6 Cl px - 7 -0.596128 1 C px 33 0.452579 6 Cl pz - 37 -0.417307 6 Cl pz 9 -0.384426 1 C pz - 27 -0.292316 6 Cl px 23 -0.258054 5 H s - 20 0.253468 3 H s 19 0.236577 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.951360D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.063483 6 Cl py 36 -0.952548 6 Cl py - 4 -0.412409 1 C py 28 -0.310444 6 Cl py - 8 0.306812 1 C py 6 -0.301436 1 C s - 31 -0.249837 6 Cl px 35 0.227532 6 Cl px - 19 0.169595 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.448146D-01 - MO Center= -1.6D-01, 5.6D-01, -1.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.209712 1 C pz 7 0.717788 1 C px - 5 -0.610221 1 C pz 37 -0.455928 6 Cl pz - 33 0.453040 6 Cl pz 19 -0.447555 3 H s - 3 -0.386375 1 C px 23 0.278646 5 H s - 21 0.253787 4 H s 35 -0.245526 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.568191D-01 - MO Center= -6.0D-02, 7.2D-01, 3.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.070390 1 C px 9 -0.675699 1 C pz - 3 -0.610083 1 C px 21 -0.461611 4 H s - 23 0.441465 5 H s 35 -0.431323 6 Cl px - 31 0.421146 6 Cl px 5 0.378042 1 C pz - 37 0.273358 6 Cl pz 33 -0.268057 6 Cl pz - - - center of mass - -------------- - x = 0.14203764 y = 0.15785617 z = 0.27705084 - - moments of inertia (a.u.) - ------------------ - 922.341097232139 107.304145469152 -0.713967116518 - 107.304145469152 30.282973203424 -14.293694853820 - -0.713967116518 -14.293694853820 931.161370401702 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.563053 0.000000 4.364698 - 1 0 1 0 1.746360 0.000000 6.813269 - 1 0 0 1 -0.642225 0.000000 8.805533 - - 2 2 0 0 -20.354834 0.000000 13.056623 - 2 1 1 0 2.608540 0.000000 -51.260838 - 2 1 0 1 -0.039272 0.000000 1.771794 - 2 0 2 0 -41.181513 0.000000 442.524511 - 2 0 1 1 -0.288506 0.000000 7.422219 - 2 0 0 2 -20.128466 0.000000 10.630790 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.324232 2.071865 -0.176163 0.011545 -0.053153 -0.002341 - 2 F -0.317334 5.032293 0.593266 0.019203 0.042510 0.044540 - 3 H 0.659025 1.883218 1.462031 -0.025479 0.042747 -0.032714 - 4 H 0.693036 1.574639 -1.881778 -0.000104 -0.020981 -0.005035 - 5 H -2.175880 1.173277 -0.202440 -0.003921 -0.021805 -0.004879 - 6 Cl 0.587642 -3.267041 0.302665 -0.001245 0.010682 0.000428 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71919930956858 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35576733 1.84173947 -0.27338048 2.000 - 2 -0.16778730 5.15265238 0.88125579 1.720 - 3 0.58047403 2.00224630 1.36338964 1.300 - 4 0.67221891 1.48294164 -1.98575382 1.300 - 5 -2.23580590 1.07962701 -0.29570207 1.300 - 6 0.62892410 -3.09095536 0.40777189 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 404 ) 404 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 89.970 angstrom**2 - molecular volume = 55.523 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 133.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 133.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6685868662 1.47D-03 4.46D-04 131.1 - 2 -595.6685870752 1.08D-05 5.85D-06 131.2 - 3 -595.6685869569 2.52D-06 1.02D-06 131.3 - 4 -595.6685870426 1.15D-06 6.25D-07 131.3 - 5 -595.6685870323 6.58D-07 2.62D-07 131.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6685870323 - (electrostatic) solvation energy = 595.6685870323 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.668587032267 - One-electron energy = -1000.747763455432 - Two-electron energy = 318.212616214564 - Nuclear repulsion energy = 80.346145928075 - COSMO energy = 6.520414280525 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9813 - 2 -26.0002 - 3 -11.2432 - 4 -10.3703 - 5 -7.8333 - 6 -7.8329 - 7 -7.8329 - 8 -1.3913 - 9 -0.9697 - 10 -0.9286 - 11 -0.6450 - 12 -0.6067 - 13 -0.4853 - 14 -0.4852 - 15 -0.4573 - 16 -0.3698 - 17 -0.3694 - 18 -0.3586 - 19 0.1689 - 20 0.3051 - 21 0.3537 - 22 0.3798 - 23 0.7405 - 24 0.8515 - 25 0.8550 - 26 0.9179 - 27 0.9423 - 28 0.9468 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.391324D+00 - MO Center= -8.9D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.802666 2 F s 10 -0.250639 2 F s - 11 0.237547 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.697237D-01 - MO Center= 9.6D-02, -4.1D-01, 5.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.403706 6 Cl s 6 0.394560 1 C s - 34 0.390274 6 Cl s 26 -0.334054 6 Cl s - 2 0.153714 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.285758D-01 - MO Center= 7.3D-02, -2.6D-01, 4.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.444620 1 C s 34 -0.408940 6 Cl s - 30 -0.381151 6 Cl s 26 0.324183 6 Cl s - 2 0.170930 1 C s 1 -0.155348 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.450364D-01 - MO Center= -1.2D-01, 1.2D+00, 3.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.331580 1 C pz 19 0.239005 3 H s - 9 0.237273 1 C pz 3 0.183765 1 C px - 17 -0.167780 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.066694D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.335659 1 C px 7 0.265490 1 C px - 21 0.221309 4 H s 23 -0.219610 5 H s - 5 -0.197055 1 C pz 22 0.159025 4 H s - 24 -0.157394 5 H s 9 -0.155918 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.853133D-01 - MO Center= -9.5D-02, 2.5D+00, 4.2D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.465614 2 F pz 14 0.395038 2 F pz - 16 0.357107 2 F px 12 0.302950 2 F px - 6 -0.154851 1 C s - - Vector 14 Occ=2.000000D+00 E=-4.851911D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.479164 2 F px 12 0.406080 2 F px - 18 -0.363130 2 F pz 14 -0.307814 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.573294D-01 - MO Center= -4.7D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.491568 2 F py 13 0.408567 2 F py - 8 -0.193188 1 C py 32 0.162292 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.698374D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.542366 6 Cl pz 33 0.518321 6 Cl pz - 29 -0.247580 6 Cl pz 35 0.203466 6 Cl px - 31 0.194259 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.693966D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.538531 6 Cl px 31 0.515412 6 Cl px - 27 -0.246087 6 Cl px 37 -0.203948 6 Cl pz - 33 -0.195196 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.585716D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.556061 6 Cl py 32 0.521061 6 Cl py - 28 -0.249206 6 Cl py 17 -0.210209 2 F py - 13 -0.166879 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.688986D-01 - MO Center= -1.9D-01, 1.3D+00, -7.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.656008 1 C py 4 0.415760 1 C py - 17 0.346502 2 F py 15 -0.250494 2 F s - 13 0.226732 2 F py 6 0.180780 1 C s - 7 -0.176589 1 C px 18 0.174449 2 F pz - 36 0.163201 6 Cl py 9 -0.155978 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.050709D-01 - MO Center= -3.1D-01, 6.9D-01, -4.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.188260 1 C s 22 -1.278583 4 H s - 24 -1.257587 5 H s 20 -0.680691 3 H s - 8 -0.407742 1 C py 9 -0.275739 1 C pz - 1 -0.156034 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.537318D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.507520 4 H s 24 -1.508093 5 H s - 7 -1.194820 1 C px 9 0.715850 1 C pz - 3 -0.267502 1 C px 8 -0.162079 1 C py - 5 0.159178 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.798214D-01 - MO Center= 2.6D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.276887 3 H s 9 -1.341888 1 C pz - 7 -0.759744 1 C px 6 -0.746851 1 C s - 24 -0.670405 5 H s 22 -0.623707 4 H s - 8 -0.345441 1 C py 5 -0.217444 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.405248D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751615 6 Cl s 34 -1.604905 6 Cl s - 26 -0.420012 6 Cl s 6 -0.307920 1 C s - 32 -0.253259 6 Cl py 36 0.245655 6 Cl py - 4 -0.188289 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.514568D-01 - MO Center= 1.2D-01, -9.5D-01, 6.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.027980 6 Cl pz 37 -0.930735 6 Cl pz - 9 -0.854161 1 C pz 5 0.326460 1 C pz - 19 0.305530 3 H s 20 0.303045 3 H s - 29 -0.300146 6 Cl pz 21 -0.241538 4 H s - 7 -0.215521 1 C px 32 0.204747 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.550115D-01 - MO Center= 2.6D-01, -9.9D-01, 1.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.042604 6 Cl px 35 -0.947457 6 Cl px - 7 -0.712406 1 C px 23 -0.308307 5 H s - 27 -0.304113 6 Cl px 3 0.293508 1 C px - 33 -0.222851 6 Cl pz 21 0.214314 4 H s - 24 -0.208421 5 H s 32 0.201766 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 9.178679D-01 - MO Center= 2.4D-01, -1.2D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.079182 6 Cl py 36 -1.007804 6 Cl py - 28 -0.311841 6 Cl py 31 -0.303600 6 Cl px - 35 0.288245 6 Cl px 6 -0.265345 1 C s - 33 -0.262476 6 Cl pz 37 0.251205 6 Cl pz - 4 -0.241440 1 C py 19 0.235837 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.423421D-01 - MO Center= -1.0D-01, 2.5D-01, -2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.046576 1 C pz 7 0.855307 1 C px - 5 -0.522731 1 C pz 37 -0.467028 6 Cl pz - 3 -0.458261 1 C px 33 0.455580 6 Cl pz - 36 -0.375720 6 Cl py 19 -0.364807 3 H s - 23 0.351163 5 H s 35 -0.351723 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.467561D-01 - MO Center= -6.3D-02, 4.3D-01, 5.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.945681 1 C px 9 -0.833922 1 C pz - 3 -0.521200 1 C px 35 -0.487756 6 Cl px - 21 -0.465504 4 H s 31 0.467447 6 Cl px - 5 0.449208 1 C pz 37 0.412447 6 Cl pz - 33 -0.398698 6 Cl pz 23 0.365747 5 H s - - - center of mass - -------------- - x = 0.19633144 y = 0.23925542 z = 0.38839929 - - moments of inertia (a.u.) - ------------------ - 899.676817338295 95.763887545050 -2.183691110681 - 95.763887545050 36.052915294317 -29.201755428123 - -2.183691110681 -29.201755428123 901.742095416921 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.42 1.46 1.10 1.38 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.686487 0.000000 6.063907 - 1 0 1 0 0.946830 0.000000 9.442882 - 1 0 0 1 -1.033711 0.000000 12.305075 - - 2 2 0 0 -20.082713 0.000000 13.524726 - 2 1 1 0 2.368839 0.000000 -45.014652 - 2 1 0 1 -0.122584 0.000000 3.730249 - 2 0 2 0 -43.193680 0.000000 429.092251 - 2 0 1 1 -1.254340 0.000000 15.885226 - 2 0 0 2 -20.208312 0.000000 16.154141 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.355767 1.841739 -0.273380 0.009583 -0.041380 0.007740 - 2 F -0.167787 5.152652 0.881256 0.019975 0.035213 0.042808 - 3 H 0.580474 2.002246 1.363390 -0.030648 0.033550 -0.045047 - 4 H 0.672219 1.482942 -1.985754 -0.001017 -0.019804 -0.001630 - 5 H -2.235806 1.079627 -0.295702 0.003445 -0.018997 -0.004421 - 6 Cl 0.628924 -3.090955 0.407772 -0.001338 0.011417 0.000549 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66858703226740 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36372648 1.58207390 -0.34617819 2.000 - 2 -0.02762928 5.27718071 1.15235864 1.720 - 3 0.49107574 2.14799803 1.25079294 1.300 - 4 0.64785836 1.39535882 -2.07339127 1.300 - 5 -2.28396396 0.99426722 -0.37638062 1.300 - 6 0.65864213 -2.92862725 0.49037946 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 178 ) 178 - 2 ( 26, 424 ) 424 - 3 ( 8, 78 ) 78 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 110 - molecular surface = 90.610 angstrom**2 - molecular volume = 55.897 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 134.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 134.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6370407145 1.94D-03 6.47D-04 132.0 - 2 -595.6370406672 3.95D-05 2.52D-05 132.1 - 3 -595.6370407760 6.34D-06 3.95D-06 132.2 - 4 -595.6370408101 1.14D-06 7.04D-07 132.3 - 5 -595.6370409595 1.05D-06 5.44D-07 132.3 - 6 -595.6370408135 9.11D-07 4.63D-07 132.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6370408135 - (electrostatic) solvation energy = 595.6370408135 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.637040813460 - One-electron energy = -1000.602779675595 - Two-electron energy = 318.286830861640 - Nuclear repulsion energy = 80.211296451833 - COSMO energy = 6.467611548662 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0024 - 2 -25.9082 - 3 -11.2521 - 4 -10.3915 - 5 -7.8546 - 6 -7.8537 - 7 -7.8537 - 8 -1.3178 - 9 -0.9930 - 10 -0.9333 - 11 -0.6484 - 12 -0.6214 - 13 -0.4256 - 14 -0.4215 - 15 -0.4149 - 16 -0.3847 - 17 -0.3843 - 18 -0.3534 - 19 0.1246 - 20 0.3011 - 21 0.3500 - 22 0.4014 - 23 0.7386 - 24 0.8318 - 25 0.8382 - 26 0.9239 - 27 0.9401 - 28 0.9445 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.317835D+00 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814489 2 F s 10 -0.251569 2 F s - 11 0.233365 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.930269D-01 - MO Center= 1.2D-01, -5.5D-01, 7.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.430519 6 Cl s 34 0.400720 6 Cl s - 6 0.376705 1 C s 26 -0.352648 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.333389D-01 - MO Center= 3.4D-02, -1.4D-01, 5.1D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.475007 1 C s 34 -0.391475 6 Cl s - 30 -0.358653 6 Cl s 26 0.305347 6 Cl s - 2 0.187079 1 C s 1 -0.166362 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.483794D-01 - MO Center= -1.1D-01, 1.0D+00, 5.0D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345686 1 C pz 9 0.253804 1 C pz - 19 0.252874 3 H s 3 0.192161 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.213596D-01 - MO Center= -2.8D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349975 1 C px 7 0.257422 1 C px - 21 0.233548 4 H s 23 -0.229330 5 H s - 5 -0.209482 1 C pz 22 0.162889 4 H s - 24 -0.159818 5 H s 9 -0.154382 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.255907D-01 - MO Center= 9.8D-02, 8.4D-01, 3.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.333733 6 Cl py 18 0.312397 2 F pz - 36 0.306021 6 Cl py 14 0.257226 2 F pz - 17 0.228894 2 F py 8 -0.218922 1 C py - 13 0.188135 2 F py 28 -0.158392 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.214524D-01 - MO Center= -1.7D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536383 2 F px 12 0.439984 2 F px - 18 -0.320451 2 F pz 14 -0.262774 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.149120D-01 - MO Center= 1.2D-02, 2.3D+00, 5.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.380950 2 F pz 17 -0.341453 2 F py - 14 0.313564 2 F pz 13 -0.283354 2 F py - 16 0.281607 2 F px 12 0.232190 2 F px - 20 0.185659 3 H s 6 -0.178423 1 C s - 36 -0.161515 6 Cl py 32 -0.154423 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.846799D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.527582 6 Cl pz 33 0.517723 6 Cl pz - 29 -0.245860 6 Cl pz 35 0.207403 6 Cl px - 31 0.202968 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.843097D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.525812 6 Cl px 31 0.517167 6 Cl px - 27 -0.245439 6 Cl px 37 -0.213538 6 Cl pz - 33 -0.210139 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.534117D-01 - MO Center= 1.7D-01, 6.0D-01, 4.3D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.432674 6 Cl py 17 0.413716 2 F py - 32 -0.389392 6 Cl py 13 0.330879 2 F py - 28 0.186562 6 Cl py 18 0.167444 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.245530D-01 - MO Center= -1.5D-01, 8.7D-01, -1.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.688884 1 C py 4 0.430703 1 C py - 36 0.276311 6 Cl py 17 0.226474 2 F py - 32 0.181757 6 Cl py 7 -0.160695 1 C px - 13 0.153879 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.011388D-01 - MO Center= -3.9D-01, 6.3D-01, -5.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.144316 1 C s 22 -1.329624 4 H s - 24 -1.318497 5 H s 20 -0.454065 3 H s - 9 -0.418413 1 C pz 8 -0.251101 1 C py - 7 -0.201104 1 C px 1 -0.154640 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.500066D-01 - MO Center= -4.3D-01, 6.3D-01, -6.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.548046 4 H s 24 -1.550535 5 H s - 7 -1.236344 1 C px 9 0.729069 1 C pz - 3 -0.262781 1 C px 8 -0.165850 1 C py - 5 0.154718 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.013603D-01 - MO Center= 2.7D-01, 1.1D+00, 6.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.399886 3 H s 9 -1.320440 1 C pz - 6 -0.933652 1 C s 7 -0.722925 1 C px - 24 -0.573016 5 H s 22 -0.534738 4 H s - 8 -0.469990 1 C py 5 -0.202020 1 C pz - 15 -0.175050 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.385638D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743555 6 Cl s 34 -1.612255 6 Cl s - 26 -0.414181 6 Cl s 32 -0.322407 6 Cl py - 36 0.292638 6 Cl py 6 -0.257140 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.318354D-01 - MO Center= 1.4D-01, -8.9D-01, 8.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.947638 6 Cl pz 37 -0.841444 6 Cl pz - 9 -0.776521 1 C pz 31 0.330144 6 Cl px - 5 0.325872 1 C pz 19 0.325332 3 H s - 7 -0.296225 1 C px 32 0.292351 6 Cl py - 35 -0.292946 6 Cl px 29 -0.277428 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.381791D-01 - MO Center= 2.5D-01, -9.0D-01, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.974544 6 Cl px 35 -0.872988 6 Cl px - 7 -0.682717 1 C px 33 -0.392683 6 Cl pz - 37 0.352780 6 Cl pz 3 0.299863 1 C px - 23 -0.295489 5 H s 27 -0.284717 6 Cl px - 21 0.259012 4 H s 9 0.252387 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.239037D-01 - MO Center= 1.9D-01, -1.0D+00, 1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.158985 6 Cl py 32 1.107952 6 Cl py - 34 -0.493113 6 Cl s 30 0.451807 6 Cl s - 28 -0.313902 6 Cl py 8 -0.301774 1 C py - 21 0.298966 4 H s 23 0.287130 5 H s - 35 0.259174 6 Cl px 31 -0.251335 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.401219D-01 - MO Center= 5.1D-02, 2.7D-01, 9.1D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.247497 1 C px 35 -0.662180 6 Cl px - 3 -0.651778 1 C px 31 0.610176 6 Cl px - 23 0.451018 5 H s 9 -0.385269 1 C pz - 21 -0.352401 4 H s 37 0.214582 6 Cl pz - 5 0.204714 1 C pz 8 0.200006 1 C py - - Vector 28 Occ=0.000000D+00 E= 9.445128D-01 - MO Center= -1.4D-01, 7.3D-02, -1.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.305300 1 C pz 37 -0.698678 6 Cl pz - 5 -0.668789 1 C pz 33 0.651796 6 Cl pz - 7 0.412334 1 C px 19 -0.407037 3 H s - 21 0.288635 4 H s 20 -0.242352 3 H s - 3 -0.233739 1 C px 35 -0.225686 6 Cl px - - - center of mass - -------------- - x = 0.24624090 y = 0.31026317 z = 0.48815949 - - moments of inertia (a.u.) - ------------------ - 884.692438511692 82.712725245671 -4.039095706230 - 82.712725245671 43.199292126338 -47.706508430980 - -4.039095706230 -47.706508430980 878.517182698660 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.782297 0.000000 7.620864 - 1 0 1 0 -0.326376 0.000000 11.738031 - 1 0 0 1 -1.488078 0.000000 15.431630 - - 2 2 0 0 -19.764834 0.000000 14.052780 - 2 1 1 0 1.725482 0.000000 -37.868535 - 2 1 0 1 -0.240042 0.000000 6.090283 - 2 0 2 0 -46.326408 0.000000 419.011541 - 2 0 1 1 -3.185598 0.000000 26.449762 - 2 0 0 2 -20.533997 0.000000 22.763531 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.363726 1.582074 -0.346178 0.007196 0.010938 0.016208 - 2 F -0.027629 5.277181 1.152359 0.010867 0.012676 0.022199 - 3 H 0.491076 2.147998 1.250793 -0.025002 0.001204 -0.043376 - 4 H 0.647858 1.395359 -2.073391 -0.001901 -0.014129 0.004730 - 5 H -2.283964 0.994267 -0.376381 0.008656 -0.013170 -0.001427 - 6 Cl 0.658642 -2.928627 0.490379 0.000184 0.002481 0.001668 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63704081345998 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36639792 1.34977075 -0.40307106 2.000 - 2 0.12101462 5.37337222 1.43192509 1.720 - 3 0.38549508 2.28567623 1.10897835 1.300 - 4 0.61665557 1.29992135 -2.15445687 1.300 - 5 -2.32266785 0.90419886 -0.46311900 1.300 - 6 0.68815702 -2.74468799 0.57732445 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 26, 444 ) 444 - 3 ( 7, 47 ) 47 - 4 ( 13, 155 ) 155 - 5 ( 14, 148 ) 148 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.502 angstrom**2 - molecular volume = 55.871 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 135.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 135.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6349914067 2.73D-03 9.26D-04 133.0 - 2 -595.6349938000 2.11D-04 1.27D-04 133.1 - 3 -595.6349943242 3.00D-05 1.79D-05 133.2 - 4 -595.6349944976 3.17D-06 1.95D-06 133.2 - 5 -595.6349945287 3.34D-07 1.89D-07 133.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6349945287 - (electrostatic) solvation energy = 595.6349945287 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634994528680 - One-electron energy = -1001.809456396557 - Two-electron energy = 318.912214758237 - Nuclear repulsion energy = 80.840687325575 - COSMO energy = 6.421559784065 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0321 - 2 -25.8455 - 3 -11.2407 - 4 -10.4216 - 5 -7.8850 - 6 -7.8833 - 7 -7.8833 - 8 -1.2701 - 9 -1.0206 - 10 -0.9295 - 11 -0.6340 - 12 -0.6182 - 13 -0.4307 - 14 -0.4062 - 15 -0.4049 - 16 -0.3752 - 17 -0.3705 - 18 -0.3412 - 19 0.1203 - 20 0.3032 - 21 0.3497 - 22 0.4427 - 23 0.7344 - 24 0.8168 - 25 0.8242 - 26 0.9064 - 27 0.9429 - 28 0.9528 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.270072D+00 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820288 2 F s 10 -0.251930 2 F s - 11 0.230166 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.020625D+00 - MO Center= 1.9D-01, -7.9D-01, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.479099 6 Cl s 34 0.430028 6 Cl s - 26 -0.388774 6 Cl s 6 0.328769 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.295437D-01 - MO Center= -4.1D-02, 1.1D-01, -7.8D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.536199 1 C s 34 -0.343993 6 Cl s - 30 -0.306357 6 Cl s 26 0.260260 6 Cl s - 2 0.199408 1 C s 1 -0.182253 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.340414D-01 - MO Center= -1.1D-01, 9.1D-01, -2.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.338959 1 C pz 9 0.263635 1 C pz - 19 0.250299 3 H s 3 0.177567 1 C px - 4 0.152802 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.181527D-01 - MO Center= -2.9D-01, 6.3D-01, -4.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349527 1 C px 7 0.259834 1 C px - 21 0.230996 4 H s 23 -0.229515 5 H s - 5 -0.203050 1 C pz 22 0.164269 4 H s - 24 -0.160200 5 H s 9 -0.150600 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.306613D-01 - MO Center= 2.3D-01, -6.2D-01, 2.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.466469 6 Cl py 36 0.434929 6 Cl py - 28 -0.221934 6 Cl py 8 -0.177210 1 C py - 17 0.160106 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.061922D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.498605 6 Cl pz 37 0.487424 6 Cl pz - 31 0.256791 6 Cl px 35 0.251120 6 Cl px - 29 -0.234771 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.048864D-01 - MO Center= 3.5D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.502357 6 Cl px 35 0.491048 6 Cl px - 33 -0.270383 6 Cl pz 37 -0.264257 6 Cl pz - 27 -0.236342 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.751983D-01 - MO Center= 6.3D-02, 2.8D+00, 7.5D-01, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548769 2 F px 12 0.439763 2 F px - 18 -0.318545 2 F pz 14 -0.255266 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.705159D-01 - MO Center= 7.0D-02, 2.7D+00, 7.4D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.497078 2 F pz 14 0.396822 2 F pz - 16 0.316778 2 F px 12 0.254352 2 F px - 20 0.232932 3 H s 17 -0.195376 2 F py - 6 -0.178589 1 C s 13 -0.166015 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.412026D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.534914 2 F py 13 0.429910 2 F py - 36 -0.250694 6 Cl py 6 0.219655 1 C s - 32 -0.214668 6 Cl py 18 0.197905 2 F pz - 9 0.157388 1 C pz 14 0.156131 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.202690D-01 - MO Center= -9.8D-02, 4.2D-01, -1.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.743572 1 C py 36 0.416219 6 Cl py - 4 0.406017 1 C py 32 0.236169 6 Cl py - 6 -0.191083 1 C s 7 -0.181073 1 C px - 34 0.168052 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.032490D-01 - MO Center= -4.0D-01, 5.8D-01, -6.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.099662 1 C s 22 -1.388687 4 H s - 24 -1.322011 5 H s 9 -0.548903 1 C pz - 20 -0.315493 3 H s 7 -0.263120 1 C px - 1 -0.150934 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.496563D-01 - MO Center= -4.8D-01, 5.8D-01, -6.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.582862 5 H s 22 1.528575 4 H s - 7 -1.262214 1 C px 9 0.723166 1 C pz - 3 -0.256836 1 C px 8 -0.168270 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.427485D-01 - MO Center= 2.4D-01, 1.2D+00, 6.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.455679 3 H s 9 -1.245553 1 C pz - 6 -1.082745 1 C s 8 -0.680140 1 C py - 7 -0.644707 1 C px 24 -0.474333 5 H s - 22 -0.441955 4 H s 15 -0.304175 2 F s - 17 0.270583 2 F py 5 -0.193150 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.343946D-01 - MO Center= 4.5D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724386 6 Cl s 34 -1.626227 6 Cl s - 26 -0.402821 6 Cl s 32 -0.393045 6 Cl py - 36 0.324493 6 Cl py 6 -0.218575 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.167693D-01 - MO Center= 2.2D-01, -9.4D-01, 1.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.933573 6 Cl pz 37 -0.822421 6 Cl pz - 9 -0.576276 1 C pz 32 0.384338 6 Cl py - 31 0.379872 6 Cl px 36 -0.361201 6 Cl py - 35 -0.331339 6 Cl px 19 0.309425 3 H s - 5 0.279315 1 C pz 8 -0.273146 1 C py - - Vector 25 Occ=0.000000D+00 E= 8.242316D-01 - MO Center= 2.8D-01, -9.7D-01, 2.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.980788 6 Cl px 35 -0.878247 6 Cl px - 7 -0.543815 1 C px 33 -0.464087 6 Cl pz - 37 0.417939 6 Cl pz 27 -0.285785 6 Cl px - 3 0.259993 1 C px 23 -0.258424 5 H s - 9 0.253863 1 C pz 21 0.246197 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.064031D-01 - MO Center= 1.4D-01, -7.2D-01, 6.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.216440 6 Cl py 32 -1.000855 6 Cl py - 34 0.807985 6 Cl s 30 -0.646181 6 Cl s - 8 0.635858 1 C py 35 -0.347380 6 Cl px - 9 -0.296015 1 C pz 31 0.295538 6 Cl px - 21 -0.290358 4 H s 37 -0.291377 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.428827D-01 - MO Center= 1.1D-02, 2.9D-01, 2.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.246199 1 C px 3 -0.634160 1 C px - 35 -0.612849 6 Cl px 9 -0.595923 1 C pz - 31 0.513444 6 Cl px 23 0.449674 5 H s - 21 -0.406116 4 H s 37 0.308690 6 Cl pz - 5 0.304372 1 C pz 33 -0.260487 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.527774D-01 - MO Center= -1.3D-01, 6.9D-02, -1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.272199 1 C pz 5 -0.660881 1 C pz - 37 -0.662717 6 Cl pz 7 0.571026 1 C px - 33 0.560397 6 Cl pz 8 0.434064 1 C py - 19 -0.431250 3 H s 3 -0.317821 1 C px - 35 -0.308272 6 Cl px 20 -0.261798 3 H s - - - center of mass - -------------- - x = 0.29910569 y = 0.38887938 z = 0.59479593 - - moments of inertia (a.u.) - ------------------ - 865.481270794271 68.074566784410 -6.859162351566 - 68.074566784410 52.532116141103 -67.591538716825 - -6.859162351566 -67.591538716825 849.442858450870 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.841672 0.000000 9.268896 - 1 0 1 0 -1.650019 0.000000 14.289075 - 1 0 0 1 -1.867121 0.000000 18.774818 - - 2 2 0 0 -19.589578 0.000000 14.911464 - 2 1 1 0 0.679569 0.000000 -29.641640 - 2 1 0 1 -0.436250 0.000000 9.374209 - 2 0 2 0 -47.956401 0.000000 406.587442 - 2 0 1 1 -5.397117 0.000000 38.361684 - 2 0 0 2 -21.242346 0.000000 31.180639 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.366398 1.349771 -0.403071 -0.014572 0.057585 -0.029945 - 2 F 0.121015 5.373372 1.431925 0.001502 0.003124 0.004371 - 3 H 0.385495 2.285676 1.108978 -0.014520 -0.025174 -0.032221 - 4 H 0.616656 1.299921 -2.154457 -0.001015 -0.007608 0.006085 - 5 H -2.322668 0.904199 -0.463119 0.026391 -0.016853 0.048980 - 6 Cl 0.688157 -2.744688 0.577324 0.002214 -0.011075 0.002729 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63499452868029 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38331300 1.18152232 -0.46759593 2.000 - 2 0.28878479 5.45524206 1.74247576 1.720 - 3 0.27166712 2.38707619 0.94443737 1.300 - 4 0.57619398 1.18744429 -2.24219498 1.300 - 5 -2.36102406 0.80063526 -0.56911342 1.300 - 6 0.72994768 -2.54366869 0.68957216 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 177 ) 177 - 2 ( 28, 464 ) 464 - 3 ( 5, 25 ) 25 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 461 ) 461 - number of -cosmo- surface points = 110 - molecular surface = 90.011 angstrom**2 - molecular volume = 55.532 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 136.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 136.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.881D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6425707404 2.51D-03 9.64D-04 133.9 - 2 -595.6425700698 6.61D-05 4.91D-05 134.0 - 3 -595.6425704886 9.52D-06 5.41D-06 134.1 - 4 -595.6425703251 2.44D-06 1.46D-06 134.2 - 5 -595.6425702533 5.57D-07 2.87D-07 134.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6425702533 - (electrostatic) solvation energy = 595.6425702533 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.642570253327 - One-electron energy = -1003.203296901687 - Two-electron energy = 319.551494022364 - Nuclear repulsion energy = 81.599616672331 - COSMO energy = 6.409615953664 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0550 - 2 -25.8214 - 3 -11.2269 - 4 -10.4454 - 5 -7.9089 - 6 -7.9066 - 7 -7.9066 - 8 -1.2490 - 9 -1.0469 - 10 -0.9215 - 11 -0.6175 - 12 -0.6089 - 13 -0.4505 - 14 -0.4217 - 15 -0.4199 - 16 -0.3562 - 17 -0.3544 - 18 -0.3329 - 19 0.1332 - 20 0.3055 - 21 0.3480 - 22 0.4805 - 23 0.7315 - 24 0.8105 - 25 0.8168 - 26 0.8845 - 27 0.9468 - 28 0.9597 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.248991D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.822428 2 F s 10 -0.252342 2 F s - 11 0.229655 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.046931D+00 - MO Center= 2.2D-01, -8.2D-01, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.498994 6 Cl s 34 0.430624 6 Cl s - 26 -0.401529 6 Cl s 6 0.313703 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.215006D-01 - MO Center= -8.0D-02, 1.7D-01, -1.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.570351 1 C s 34 -0.327941 6 Cl s - 30 -0.287235 6 Cl s 26 0.241840 6 Cl s - 2 0.194900 1 C s 1 -0.186664 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.175090D-01 - MO Center= -1.4D-01, 8.2D-01, -4.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.308583 1 C pz 9 0.256272 1 C pz - 19 0.244430 3 H s 4 0.187310 1 C py - 3 0.181747 1 C px 8 0.150904 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.088601D-01 - MO Center= -2.8D-01, 5.3D-01, -4.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.331031 1 C px 7 0.252947 1 C px - 21 0.233533 4 H s 5 -0.216065 1 C pz - 23 -0.216965 5 H s 22 0.170951 4 H s - 9 -0.167109 1 C pz 24 -0.160225 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.505398D-01 - MO Center= 2.5D-01, -7.9D-01, 2.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.473756 6 Cl py 36 0.418065 6 Cl py - 28 -0.224718 6 Cl py 8 -0.184360 1 C py - 4 -0.156065 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.217038D-01 - MO Center= 3.7D-01, -1.2D+00, 3.7D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.487480 6 Cl pz 37 0.460722 6 Cl pz - 31 0.267946 6 Cl px 35 0.253430 6 Cl px - 29 -0.227851 6 Cl pz 32 0.156800 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.198923D-01 - MO Center= 3.6D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.499239 6 Cl px 35 0.472285 6 Cl px - 33 -0.292387 6 Cl pz 37 -0.276414 6 Cl pz - 27 -0.233115 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.562115D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.563917 2 F px 12 0.448457 2 F px - 18 -0.300650 2 F pz 14 -0.239268 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.543784D-01 - MO Center= 1.5D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.530209 2 F pz 14 0.419152 2 F pz - 16 0.305819 2 F px 12 0.242768 2 F px - 17 -0.180063 2 F py 13 -0.150655 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.328718D-01 - MO Center= 1.5D-01, 2.5D+00, 8.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.552828 2 F py 13 0.449846 2 F py - 6 0.296089 1 C s 20 -0.264164 3 H s - 9 0.194693 1 C pz 18 0.188809 2 F pz - 14 0.152688 2 F pz 36 -0.150270 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.332429D-01 - MO Center= -5.0D-02, 1.3D-01, -8.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.780482 1 C py 36 0.537004 6 Cl py - 6 -0.404197 1 C s 4 0.364648 1 C py - 34 0.276300 6 Cl s 32 0.265536 6 Cl py - 7 -0.215510 1 C px 9 -0.202330 1 C pz - 37 -0.162818 6 Cl pz 35 -0.157177 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.055036D-01 - MO Center= -4.8D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.044170 1 C s 24 -1.384564 5 H s - 22 -1.357366 4 H s 9 -0.619611 1 C pz - 7 -0.357775 1 C px 20 -0.219508 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.480276D-01 - MO Center= -4.5D-01, 5.2D-01, -7.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.551780 4 H s 24 -1.525597 5 H s - 7 -1.256150 1 C px 9 0.728998 1 C pz - 3 -0.251275 1 C px 8 -0.162893 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.804748D-01 - MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.416526 3 H s 6 -1.136821 1 C s - 9 -1.138426 1 C pz 8 -0.845505 1 C py - 7 -0.549883 1 C px 24 -0.384828 5 H s - 22 -0.364003 4 H s 15 -0.348286 2 F s - 17 0.327114 2 F py 5 -0.187553 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.315480D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705582 6 Cl s 34 -1.647969 6 Cl s - 32 -0.435067 6 Cl py 26 -0.391631 6 Cl s - 36 0.325626 6 Cl py 6 -0.198320 1 C s - 8 -0.158680 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.104931D-01 - MO Center= 2.8D-01, -9.7D-01, 2.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.919686 6 Cl pz 37 -0.811982 6 Cl pz - 32 0.490476 6 Cl py 36 -0.480632 6 Cl py - 31 0.400516 6 Cl px 9 -0.393872 1 C pz - 35 -0.347183 6 Cl px 8 -0.285207 1 C py - 19 0.283601 3 H s 29 -0.267664 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.168089D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.997509 6 Cl px 35 -0.902540 6 Cl px - 33 -0.512723 6 Cl pz 37 0.466456 6 Cl pz - 7 -0.405564 1 C px 27 -0.289369 6 Cl px - 23 -0.228736 5 H s 21 0.223140 4 H s - 3 0.216238 1 C px 9 0.209454 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.844869D-01 - MO Center= 1.4D-01, -6.3D-01, 9.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.241521 6 Cl py 34 1.052931 6 Cl s - 32 -0.897396 6 Cl py 8 0.846409 1 C py - 30 -0.761619 6 Cl s 37 -0.485027 6 Cl pz - 35 -0.439999 6 Cl px 33 0.377924 6 Cl pz - 4 -0.337743 1 C py 31 0.336443 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.467881D-01 - MO Center= -2.9D-02, 3.3D-01, -5.6D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.250192 1 C px 9 -0.673583 1 C pz - 3 -0.639555 1 C px 35 -0.582355 6 Cl px - 23 0.458218 5 H s 21 -0.441998 4 H s - 31 0.437339 6 Cl px 5 0.346264 1 C pz - 37 0.321984 6 Cl pz 33 -0.244277 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.597436D-01 - MO Center= -1.5D-01, 1.3D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268001 1 C pz 5 -0.667583 1 C pz - 7 0.626374 1 C px 37 -0.586590 6 Cl pz - 8 0.546214 1 C py 33 0.441043 6 Cl pz - 19 -0.431053 3 H s 3 -0.343067 1 C px - 35 -0.282444 6 Cl px 21 0.275951 4 H s - - - center of mass - -------------- - x = 0.36073140 y = 0.48237442 z = 0.72075147 - - moments of inertia (a.u.) - ------------------ - 847.539685155255 52.999950898401 -11.685766017518 - 52.999950898401 66.417039339793 -87.768537103106 - -11.685766017518 -87.768537103106 819.181136329153 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.48 1.21 1.48 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.890447 0.000000 11.195133 - 1 0 1 0 -2.573748 0.000000 17.319100 - 1 0 0 1 -2.168275 0.000000 22.732562 - - 2 2 0 0 -19.615337 0.000000 16.670382 - 2 1 1 0 -0.402397 0.000000 -20.661135 - 2 1 0 1 -0.749796 0.000000 14.469519 - 2 0 2 0 -48.187396 0.000000 393.956394 - 2 0 1 1 -7.351777 0.000000 51.553370 - 2 0 0 2 -22.184960 0.000000 42.964828 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.383313 1.181522 -0.467596 0.001385 0.049598 0.013441 - 2 F 0.288785 5.455242 1.742476 -0.001340 0.004628 -0.000592 - 3 H 0.271667 2.387076 0.944437 -0.007837 -0.031366 -0.022687 - 4 H 0.576194 1.187444 -2.242195 0.000129 -0.003829 0.004286 - 5 H -2.361024 0.800635 -0.569113 0.004589 -0.004229 0.002338 - 6 Cl 0.729948 -2.543669 0.689572 0.003074 -0.014801 0.003214 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64257025332734 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41603836 1.07599945 -0.55212260 2.000 - 2 0.45730463 5.53427196 2.05618132 1.720 - 3 0.16036150 2.45291059 0.77815832 1.300 - 4 0.53425330 1.07211720 -2.33367330 1.300 - 5 -2.39344783 0.68530196 -0.67207679 1.300 - 6 0.77982328 -2.35234972 0.82111400 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 183 ) 183 - 2 ( 28, 481 ) 481 - 3 ( 3, 5 ) 5 - 4 ( 14, 161 ) 161 - 5 ( 14, 153 ) 153 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 106 - molecular surface = 90.113 angstrom**2 - molecular volume = 55.618 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 137.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 137.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.847D+04 #integrals = 1.754D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6492360169 1.74D-03 7.15D-04 134.9 - 2 -595.6492359531 4.90D-05 4.11D-05 134.9 - 3 -595.6492359656 6.27D-06 5.12D-06 135.0 - 4 -595.6492360066 2.13D-06 1.66D-06 135.1 - 5 -595.6492359381 2.34D-07 1.21D-07 135.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6492359381 - (electrostatic) solvation energy = 595.6492359381 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649235938116 - One-electron energy = -1003.805073097151 - Two-electron energy = 319.781455790335 - Nuclear repulsion energy = 81.940497571224 - COSMO energy = 6.433883797476 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0671 - 2 -25.8149 - 3 -11.2222 - 4 -10.4586 - 5 -7.9222 - 6 -7.9193 - 7 -7.9193 - 8 -1.2413 - 9 -1.0659 - 10 -0.9174 - 11 -0.6106 - 12 -0.6064 - 13 -0.4669 - 14 -0.4294 - 15 -0.4275 - 16 -0.3506 - 17 -0.3500 - 18 -0.3316 - 19 0.1464 - 20 0.3074 - 21 0.3467 - 22 0.4818 - 23 0.7304 - 24 0.8091 - 25 0.8133 - 26 0.8725 - 27 0.9470 - 28 0.9624 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.241291D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824765 2 F s 10 -0.252799 2 F s - 11 0.229842 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.065879D+00 - MO Center= 2.4D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.502731 6 Cl s 34 0.419879 6 Cl s - 26 -0.402259 6 Cl s 6 0.317675 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.173523D-01 - MO Center= -9.3D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.580602 1 C s 34 -0.331397 6 Cl s - 30 -0.289018 6 Cl s 26 0.241189 6 Cl s - 2 0.188843 1 C s 1 -0.186110 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.106160D-01 - MO Center= -1.6D-01, 7.4D-01, -8.9D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.292768 1 C pz 9 0.249610 1 C pz - 19 0.241531 3 H s 4 0.211338 1 C py - 8 0.180044 1 C py 3 0.166451 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.064076D-01 - MO Center= -2.8D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327478 1 C px 7 0.257091 1 C px - 21 0.228761 4 H s 23 -0.213084 5 H s - 5 -0.210382 1 C pz 9 -0.167097 1 C pz - 22 0.167332 4 H s 24 -0.157595 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.668639D-01 - MO Center= 2.5D-01, -7.5D-01, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.455091 6 Cl py 36 0.378861 6 Cl py - 28 -0.215185 6 Cl py 8 -0.193506 1 C py - 4 -0.174473 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.293845D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.471891 6 Cl pz 37 0.437872 6 Cl pz - 31 0.252220 6 Cl px 35 0.234315 6 Cl px - 32 0.225416 6 Cl py 29 -0.219562 6 Cl pz - 36 0.209553 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.275288D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501094 6 Cl px 35 0.466019 6 Cl px - 33 -0.294053 6 Cl pz 37 -0.273106 6 Cl pz - 27 -0.232970 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.505734D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.636206 2 F px 12 0.504944 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.499966D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.586516 2 F pz 14 0.464497 2 F pz - 17 -0.251104 2 F py 13 -0.202287 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.315869D-01 - MO Center= 2.2D-01, 2.6D+00, 9.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.537845 2 F py 13 0.439308 2 F py - 20 -0.317753 3 H s 6 0.312861 1 C s - 18 0.228825 2 F pz 9 0.187782 1 C pz - 14 0.187382 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.464156D-01 - MO Center= -2.0D-02, -4.7D-03, -6.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.782592 1 C py 36 0.605497 6 Cl py - 6 -0.572316 1 C s 34 0.366161 6 Cl s - 4 0.329706 1 C py 9 -0.279589 1 C pz - 32 0.270689 6 Cl py 7 -0.260013 1 C px - 37 -0.238362 6 Cl pz 35 -0.207477 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.074440D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.020173 1 C s 24 -1.396196 5 H s - 22 -1.354144 4 H s 9 -0.653752 1 C pz - 7 -0.385195 1 C px 20 -0.191517 3 H s - 30 0.164282 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.467472D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553220 4 H s 24 -1.512754 5 H s - 7 -1.257955 1 C px 9 0.730264 1 C pz - 3 -0.247394 1 C px 8 -0.165625 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.818080D-01 - MO Center= 9.6D-02, 1.2D+00, 4.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.277397 3 H s 6 -1.062975 1 C s - 9 -1.032496 1 C pz 8 -0.904878 1 C py - 7 -0.471010 1 C px 24 -0.350977 5 H s - 22 -0.342293 4 H s 15 -0.308126 2 F s - 17 0.304534 2 F py 5 -0.183630 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.303762D-01 - MO Center= 5.2D-01, -1.5D+00, 5.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.694918 6 Cl s 34 -1.670248 6 Cl s - 32 -0.443803 6 Cl py 26 -0.384570 6 Cl s - 36 0.307216 6 Cl py 8 -0.196120 1 C py - 33 0.184915 6 Cl pz 6 -0.179184 1 C s - 31 0.160251 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.090926D-01 - MO Center= 3.3D-01, -9.6D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.903143 6 Cl pz 37 -0.802375 6 Cl pz - 32 0.584153 6 Cl py 36 -0.574553 6 Cl py - 31 0.383344 6 Cl px 35 -0.333060 6 Cl px - 9 -0.290318 1 C pz 8 -0.272308 1 C py - 19 0.261121 3 H s 29 -0.261848 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.132648D-01 - MO Center= 3.4D-01, -1.0D+00, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.010837 6 Cl px 35 -0.922379 6 Cl px - 33 -0.526132 6 Cl pz 37 0.483126 6 Cl pz - 7 -0.331569 1 C px 27 -0.292320 6 Cl px - 23 -0.212049 5 H s 21 0.208558 4 H s - 3 0.191047 1 C px 9 0.177520 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.724967D-01 - MO Center= 1.7D-01, -6.3D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.243126 6 Cl py 34 1.201153 6 Cl s - 8 0.916254 1 C py 32 -0.837831 6 Cl py - 30 -0.820124 6 Cl s 37 -0.623908 6 Cl pz - 35 -0.518169 6 Cl px 33 0.453267 6 Cl pz - 31 0.371025 6 Cl px 4 -0.339869 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.470040D-01 - MO Center= -5.4D-02, 3.5D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.273000 1 C px 9 -0.677557 1 C pz - 3 -0.654837 1 C px 35 -0.572766 6 Cl px - 23 0.470377 5 H s 21 -0.450511 4 H s - 31 0.395831 6 Cl px 5 0.345699 1 C pz - 37 0.313087 6 Cl pz 33 -0.218648 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.623725D-01 - MO Center= -1.8D-01, 1.5D-01, -2.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268773 1 C pz 5 -0.666666 1 C pz - 8 0.657079 1 C py 7 0.594013 1 C px - 37 -0.533257 6 Cl pz 19 -0.443937 3 H s - 33 0.363514 6 Cl pz 36 -0.337201 6 Cl py - 3 -0.323126 1 C px 21 0.294109 4 H s - - - center of mass - -------------- - x = 0.42401342 y = 0.58034782 z = 0.85384048 - - moments of inertia (a.u.) - ------------------ - 837.555507619558 39.093559893419 -18.525069364544 - 39.093559893419 84.813822785973 -106.270035282668 - -18.525069364544 -106.270035282668 794.739458755754 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.001806 0.000000 13.177674 - 1 0 1 0 -3.153180 0.000000 20.484829 - 1 0 0 1 -2.494850 0.000000 26.924243 - - 2 2 0 0 -19.687032 0.000000 19.298524 - 2 1 1 0 -1.392811 0.000000 -11.767499 - 2 1 0 1 -1.155567 0.000000 21.213036 - 2 0 2 0 -48.496743 0.000000 384.306325 - 2 0 1 1 -9.152481 0.000000 64.960600 - 2 0 0 2 -23.258665 0.000000 57.845099 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.416038 1.075999 -0.552123 -0.001262 0.035101 0.003724 - 2 F 0.457305 5.534272 2.056181 -0.000575 0.008691 0.000889 - 3 H 0.160361 2.452911 0.778158 -0.003524 -0.025578 -0.013396 - 4 H 0.534253 1.072117 -2.333673 -0.000099 -0.002725 0.004024 - 5 H -2.393448 0.685302 -0.672077 0.004007 -0.003345 0.002002 - 6 Cl 0.779823 -2.352350 0.821114 0.001453 -0.012143 0.002757 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64923593811625 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45156577 0.97985927 -0.63090226 2.000 - 2 0.62105219 5.61982841 2.36259796 1.720 - 3 0.05897141 2.49794107 0.61541802 1.300 - 4 0.49062518 0.95853080 -2.42696846 1.300 - 5 -2.43426585 0.57805837 -0.77289904 1.300 - 6 0.83743936 -2.16596648 0.95033473 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 194 ) 194 - 2 ( 29, 500 ) 500 + 1 ( 21, 0 ) 0 + 2 ( 15, 0 ) 0 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 445 ) 445 - number of -cosmo- surface points = 106 - molecular surface = 91.619 angstrom**2 - molecular volume = 56.503 angstrom**3 - G(cav/disp) = 1.318 kcal/mol + 4 ( 11, 0 ) 0 + 5 ( 6, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 75 + molecular surface = 62.939 angstrom**2 + molecular volume = 40.248 angstrom**3 + G(cav/disp) = 1.175 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -61767,7 +56528,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 138.3s + Forming initial guess at 134.6s Loading old vectors from job with title : @@ -61775,7 +56536,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 138.3s + Starting SCF solution at 134.6s @@ -61789,289 +56550,294 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.806D+04 #integrals = 1.727D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6507426138 7.58D-04 2.78D-04 135.8 - 2 -595.6507419843 3.03D-05 2.42D-05 135.9 - 3 -595.6507420883 2.63D-06 1.53D-06 135.9 - 4 -595.6507419627 1.01D-06 4.73D-07 136.0 - 5 -595.6507420538 1.26D-06 9.99D-07 136.1 - 6 -595.6507420847 4.40D-07 1.50D-07 136.2 + 1 -576.4254547426 5.47D+00 1.54D+00 134.7 + 2 -576.9603965513 1.02D+00 2.34D-01 134.7 + 3 -577.0270293810 2.02D-01 5.52D-02 134.8 + 4 -577.0298672337 7.90D-03 2.84D-03 134.9 + 5 -577.0298795827 4.17D-04 1.54D-04 135.1 + 6 -577.0298796252 8.15D-05 3.31D-05 135.4 + 7 -577.0298796250 1.94D-05 7.07D-06 135.6 + 8 -577.0298796255 4.86D-06 1.89D-06 135.8 + 9 -577.0298796223 1.24D-06 5.44D-07 136.0 + 10 -577.0298796295 3.33D-07 1.54D-07 136.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6507420847 - (electrostatic) solvation energy = 595.6507420847 (******** kcal/mol) + sol phase energy = -577.0298796295 + (electrostatic) solvation energy = 577.0298796295 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.650742084671 - One-electron energy = -1003.860992487036 - Two-electron energy = 319.770405995088 - Nuclear repulsion energy = 82.025398316330 - COSMO energy = 6.414446090947 + Total SCF energy = -577.029879629494 + One-electron energy = -1356.044303737938 + Two-electron energy = 478.916969358771 + Nuclear repulsion energy = 291.998309264527 + COSMO energy = 8.099145485146 - Time for solution = 0.6s + Time for solution = 1.5s Final eigenvalues ----------------- 1 - 1 -104.0752 - 2 -25.8068 - 3 -11.2224 - 4 -10.4677 - 5 -7.9314 - 6 -7.9282 - 7 -7.9281 - 8 -1.2324 - 9 -1.0816 - 10 -0.9139 - 11 -0.6060 - 12 -0.6048 - 13 -0.4821 - 14 -0.4336 - 15 -0.4324 - 16 -0.3432 - 17 -0.3430 - 18 -0.3272 - 19 0.1595 - 20 0.3077 - 21 0.3435 - 22 0.4575 - 23 0.7297 - 24 0.8088 - 25 0.8102 - 26 0.8653 - 27 0.9497 - 28 0.9657 + 1 -105.3721 + 2 -26.7806 + 3 -13.5778 + 4 -11.6903 + 5 -9.4079 + 6 -9.3111 + 7 -9.2576 + 8 -3.5066 + 9 -2.1296 + 10 -2.0255 + 11 -1.4801 + 12 -1.4137 + 13 -1.1519 + 14 -0.6813 + 15 -0.6026 + 16 -0.3380 + 17 -0.2760 + 18 -0.1027 + 19 0.2979 + 20 0.3471 + 21 0.4075 + 22 0.4875 + 23 0.5527 + 24 0.6523 + 25 0.7502 + 26 0.7934 + 27 0.8791 + 28 0.9431 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.232401D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 + Vector 9 Occ=2.000000D+00 E=-2.129580D+00 + MO Center= -2.5D-01, 4.6D-01, 2.7D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.828522 2 F s 10 -0.253288 2 F s - 11 0.229667 2 F s + 6 0.424886 1 C s 15 -0.406594 2 F s + 19 0.407543 3 H s 34 -0.364370 6 Cl s + 13 0.297998 2 F py 12 0.271720 2 F px + 3 0.264672 1 C px 14 -0.204555 2 F pz + 33 -0.195749 6 Cl pz 16 0.192862 2 F px - Vector 9 Occ=2.000000D+00 E=-1.081640D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 + Vector 10 Occ=2.000000D+00 E=-2.025459D+00 + MO Center= -7.2D-02, 4.0D-01, 2.1D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.504520 6 Cl s 34 0.408552 6 Cl s - 26 -0.401752 6 Cl s 6 0.321153 1 C s + 34 0.746791 6 Cl s 6 -0.589691 1 C s + 13 0.365575 2 F py 15 -0.360738 2 F s + 12 -0.271696 2 F px 23 0.234167 5 H s + 5 0.226787 1 C pz 19 0.221247 3 H s + 3 -0.217257 1 C px 31 -0.217251 6 Cl px - Vector 10 Occ=2.000000D+00 E=-9.138774D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 + Vector 11 Occ=2.000000D+00 E=-1.480114D+00 + MO Center= -4.5D-02, 5.9D-01, 3.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.585026 1 C s 34 -0.337003 6 Cl s - 30 -0.291826 6 Cl s 26 0.241981 6 Cl s - 1 -0.184911 1 C s 2 0.184132 1 C s + 15 0.823909 2 F s 30 -0.467475 6 Cl s + 14 0.329572 2 F pz 26 0.293061 6 Cl s + 13 0.248674 2 F py 6 -0.180509 1 C s + 2 -0.159975 1 C s 32 -0.156770 6 Cl py - Vector 11 Occ=2.000000D+00 E=-6.060366D-01 - MO Center= -2.2D-01, 6.4D-01, -1.2D-01, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-1.413684D+00 + MO Center= -2.4D-01, 3.0D-01, -3.5D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.248110 1 C pz 19 0.233796 3 H s - 4 0.230128 1 C py 9 0.216929 1 C pz - 8 0.202149 1 C py 3 0.196724 1 C px - 7 0.165544 1 C px 23 -0.160229 5 H s + 34 0.942897 6 Cl s 33 -0.339177 6 Cl pz + 5 -0.315902 1 C pz 20 -0.315218 3 H s + 6 -0.309397 1 C s 13 0.242170 2 F py + 36 0.238697 6 Cl py 14 0.236180 2 F pz + 15 0.236297 2 F s 29 0.211849 6 Cl pz - Vector 12 Occ=2.000000D+00 E=-6.047732D-01 - MO Center= -2.4D-01, 3.9D-01, -5.1D-01, r^2= 1.4D+00 + Vector 13 Occ=2.000000D+00 E=-1.151949D+00 + MO Center= -2.1D-01, 5.1D-01, -3.9D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.300304 1 C px 5 -0.241153 1 C pz - 7 0.241355 1 C px 21 0.235921 4 H s - 9 -0.198570 1 C pz 23 -0.188931 5 H s - 22 0.171630 4 H s + 3 0.641819 1 C px 12 -0.483029 2 F px + 16 -0.465883 2 F px 5 -0.199188 1 C pz + 27 -0.153578 6 Cl px - Vector 13 Occ=2.000000D+00 E=-4.820859D-01 - MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 2.2D+00 + Vector 14 Occ=2.000000D+00 E=-6.813320D-01 + MO Center= -3.0D-01, 1.0D-03, -2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.423578 6 Cl py 36 0.331775 6 Cl py - 8 -0.200974 1 C py 28 -0.199694 6 Cl py - 33 -0.192480 6 Cl pz 4 -0.187555 1 C py - 31 -0.160962 6 Cl px + 34 -0.554963 6 Cl s 32 0.513017 6 Cl py + 30 -0.344502 6 Cl s 6 0.292402 1 C s + 13 -0.242868 2 F py 17 -0.242539 2 F py + 26 0.214630 6 Cl s 36 0.205842 6 Cl py + 28 -0.174596 6 Cl py 15 0.170310 2 F s - Vector 14 Occ=2.000000D+00 E=-4.336332D-01 - MO Center= 4.0D-01, -9.8D-01, 4.8D-01, r^2= 1.7D+00 + Vector 15 Occ=2.000000D+00 E=-6.025917D-01 + MO Center= -2.8D-01, 4.6D-01, -2.0D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.425358 6 Cl pz 37 0.390341 6 Cl pz - 32 0.296473 6 Cl py 36 0.271773 6 Cl py - 31 0.263346 6 Cl px 35 0.242173 6 Cl px - 29 -0.197205 6 Cl pz + 15 1.051407 2 F s 6 -0.941797 1 C s + 20 0.632215 3 H s 4 -0.603394 1 C py + 30 -0.435543 6 Cl s 9 -0.392598 1 C pz + 3 -0.355936 1 C px 18 -0.353569 2 F pz + 5 -0.342117 1 C pz 33 -0.339357 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.324143D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 + Vector 16 Occ=2.000000D+00 E=-3.379762D-01 + MO Center= -4.9D-01, 2.7D-01, -1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.483498 6 Cl px 35 0.444573 6 Cl px - 33 -0.324662 6 Cl pz 37 -0.298115 6 Cl pz - 27 -0.224072 6 Cl px 29 0.150442 6 Cl pz + 34 1.717879 6 Cl s 20 -1.199005 3 H s + 36 0.965696 6 Cl py 6 -0.942438 1 C s + 7 0.764475 1 C px 35 -0.638498 6 Cl px + 3 0.605734 1 C px 31 -0.472339 6 Cl px + 32 0.404877 6 Cl py 23 0.381075 5 H s - Vector 16 Occ=2.000000D+00 E=-3.432304D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-2.759833D-01 + MO Center= -2.0D-01, 8.4D-02, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.634363 2 F px 12 0.502954 2 F px + 34 -1.466332 6 Cl s 20 1.387729 3 H s + 35 -1.012579 6 Cl px 6 0.895292 1 C s + 24 -0.742285 5 H s 31 -0.676681 6 Cl px + 36 -0.637181 6 Cl py 37 0.571722 6 Cl pz + 9 -0.508971 1 C pz 23 -0.474421 5 H s - Vector 17 Occ=2.000000D+00 E=-3.430345D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 + Vector 18 Occ=2.000000D+00 E=-1.026636D-01 + MO Center= 5.5D-01, 4.6D-01, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.555463 2 F pz 14 0.440159 2 F pz - 17 -0.320317 2 F py 13 -0.254727 2 F py + 6 3.302792 1 C s 34 -1.949937 6 Cl s + 22 -1.913154 4 H s 7 0.575225 1 C px + 24 0.575207 5 H s 20 -0.404934 3 H s + 36 -0.295268 6 Cl py 18 0.244980 2 F pz + 15 -0.226269 2 F s 8 -0.220347 1 C py - Vector 18 Occ=2.000000D+00 E=-3.271940D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.1D+00 + Vector 19 Occ=0.000000D+00 E= 2.979147D-01 + MO Center= -9.8D-01, 8.8D-01, 1.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.514704 2 F py 13 0.417519 2 F py - 20 -0.332571 3 H s 6 0.300426 1 C s - 18 0.287619 2 F pz 14 0.233762 2 F pz - 8 0.168956 1 C py 9 0.163477 1 C pz + 6 4.919712 1 C s 24 -2.923846 5 H s + 20 -2.700753 3 H s 9 1.775437 1 C pz + 37 0.683184 6 Cl pz 22 0.536894 4 H s + 36 0.463928 6 Cl py 15 -0.419369 2 F s + 18 0.420304 2 F pz 34 -0.419538 6 Cl s - Vector 19 Occ=0.000000D+00 E= 1.595304D-01 - MO Center= 5.2D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00 + Vector 20 Occ=0.000000D+00 E= 3.471086D-01 + MO Center= -4.0D-01, -3.1D-01, 2.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.767981 1 C py 6 0.738953 1 C s - 36 -0.644651 6 Cl py 34 -0.448299 6 Cl s - 9 0.350396 1 C pz 37 0.321771 6 Cl pz - 4 -0.300328 1 C py 7 0.296562 1 C px - 32 -0.264061 6 Cl py 35 0.262236 6 Cl px + 34 6.937426 6 Cl s 6 -5.255641 1 C s + 37 -2.698998 6 Cl pz 20 -1.926842 3 H s + 36 1.625250 6 Cl py 8 1.473241 1 C py + 9 0.820154 1 C pz 35 -0.806555 6 Cl px + 24 -0.628969 5 H s 7 0.537797 1 C px - Vector 20 Occ=0.000000D+00 E= 3.076884D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 + Vector 21 Occ=0.000000D+00 E= 4.075404D-01 + MO Center= 1.2D-01, 1.1D+00, 1.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.987874 1 C s 24 -1.385325 5 H s - 22 -1.347751 4 H s 9 -0.678162 1 C pz - 7 -0.397797 1 C px 20 -0.200839 3 H s - 30 0.174747 6 Cl s + 20 4.399876 3 H s 6 -3.474585 1 C s + 24 -1.743115 5 H s 34 1.140400 6 Cl s + 36 0.732494 6 Cl py 15 -0.605770 2 F s + 37 -0.502178 6 Cl pz 8 -0.465588 1 C py + 35 -0.459833 6 Cl px 22 -0.251100 4 H s - Vector 21 Occ=0.000000D+00 E= 3.434922D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 + Vector 22 Occ=0.000000D+00 E= 4.875305D-01 + MO Center= -3.2D-01, 1.5D-01, -2.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.533904 4 H s 24 -1.499169 5 H s - 7 -1.253205 1 C px 9 0.721972 1 C pz - 3 -0.246669 1 C px 8 -0.162267 1 C py + 34 23.449451 6 Cl s 6 -15.496086 1 C s + 36 7.119440 6 Cl py 20 -4.390829 3 H s + 24 -4.289884 5 H s 8 2.559293 1 C py + 9 -1.772049 1 C pz 37 -1.375963 6 Cl pz + 22 -1.301028 4 H s 15 -0.535550 2 F s - Vector 22 Occ=0.000000D+00 E= 4.574981D-01 - MO Center= 3.2D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 5.527363D-01 + MO Center= -2.2D-01, 2.6D-01, 8.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.117928 3 H s 6 -0.956202 1 C s - 8 -0.928211 1 C py 9 -0.932326 1 C pz - 7 -0.410629 1 C px 24 -0.346132 5 H s - 22 -0.339815 4 H s 17 0.247531 2 F py - 15 -0.234927 2 F s 4 -0.179512 1 C py + 34 8.670852 6 Cl s 20 -6.207195 3 H s + 36 2.916155 6 Cl py 6 -2.544945 1 C s + 8 2.433651 1 C py 24 -1.397417 5 H s + 9 1.225330 1 C pz 37 -1.215351 6 Cl pz + 32 -0.584434 6 Cl py 33 0.540561 6 Cl pz - Vector 23 Occ=0.000000D+00 E= 7.296699D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 + Vector 24 Occ=0.000000D+00 E= 6.522875D-01 + MO Center= 7.0D-02, -6.4D-02, -4.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.692902 6 Cl s 34 -1.700968 6 Cl s - 32 -0.434588 6 Cl py 26 -0.380090 6 Cl s - 36 0.275160 6 Cl py 33 0.221968 6 Cl pz - 8 -0.217995 1 C py 31 0.182528 6 Cl px + 34 7.833154 6 Cl s 6 -3.824557 1 C s + 20 -2.861882 3 H s 8 2.410921 1 C py + 22 -2.025867 4 H s 37 -1.732520 6 Cl pz + 7 1.014158 1 C px 36 0.581457 6 Cl py + 15 0.569692 2 F s 31 -0.557766 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.087838D-01 - MO Center= 3.8D-01, -9.5D-01, 4.3D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 7.501990D-01 + MO Center= -3.8D-01, 4.3D-01, -2.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.821399 6 Cl pz 37 -0.740079 6 Cl pz - 32 0.673722 6 Cl py 36 -0.651876 6 Cl py - 31 0.473862 6 Cl px 35 -0.423563 6 Cl px - 29 -0.237251 6 Cl pz 19 0.232877 3 H s - 8 -0.227547 1 C py 9 -0.198207 1 C pz + 34 7.703112 6 Cl s 6 -3.693236 1 C s + 7 3.584148 1 C px 20 -3.554594 3 H s + 36 2.499570 6 Cl py 22 -2.229960 4 H s + 35 -1.403663 6 Cl px 24 1.132806 5 H s + 37 -1.066832 6 Cl pz 9 -0.958550 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.101837D-01 - MO Center= 3.7D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 + Vector 26 Occ=0.000000D+00 E= 7.934203D-01 + MO Center= -5.2D-01, 9.2D-02, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.973775 6 Cl px 35 -0.897552 6 Cl px - 33 -0.627811 6 Cl pz 37 0.577941 6 Cl pz - 27 -0.280904 6 Cl px 7 -0.263042 1 C px - 21 0.206836 4 H s 23 -0.191221 5 H s - 29 0.181125 6 Cl pz 9 0.169524 1 C pz + 34 8.921295 6 Cl s 24 -4.427606 5 H s + 6 -3.373471 1 C s 20 -2.886592 3 H s + 8 2.331481 1 C py 35 -2.019144 6 Cl px + 9 1.960168 1 C pz 22 1.535992 4 H s + 36 1.507572 6 Cl py 31 0.830916 6 Cl px - Vector 26 Occ=0.000000D+00 E= 8.652782D-01 - MO Center= 2.3D-01, -6.6D-01, 2.4D-01, r^2= 3.0D+00 + Vector 27 Occ=0.000000D+00 E= 8.791301D-01 + MO Center= -1.4D-01, 3.0D-01, -3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.315436 6 Cl s 36 1.253380 6 Cl py - 8 0.899829 1 C py 30 -0.864876 6 Cl s - 32 -0.816370 6 Cl py 37 -0.734512 6 Cl pz - 35 -0.576347 6 Cl px 33 0.503381 6 Cl pz - 31 0.390784 6 Cl px 9 -0.385806 1 C pz + 34 3.744492 6 Cl s 20 -3.157218 3 H s + 9 2.256311 1 C pz 6 -1.938759 1 C s + 22 1.239803 4 H s 8 1.226662 1 C py + 31 -1.033281 6 Cl px 35 1.036395 6 Cl px + 37 -1.036748 6 Cl pz 36 1.027483 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.496980D-01 - MO Center= -8.3D-02, 3.5D-01, -8.9D-02, r^2= 2.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.430728D-01 + MO Center= -5.3D-01, 7.5D-01, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.270063 1 C px 9 -0.716011 1 C pz - 3 -0.656817 1 C px 35 -0.564722 6 Cl px - 23 0.468669 5 H s 21 -0.465531 4 H s - 5 0.368754 1 C pz 31 0.362814 6 Cl px - 37 0.318929 6 Cl pz 33 -0.206209 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.656977D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.222858 1 C pz 8 0.784758 1 C py - 5 -0.639068 1 C pz 7 0.592600 1 C px - 37 -0.477950 6 Cl pz 19 -0.469353 3 H s - 36 -0.382793 6 Cl py 4 -0.363270 1 C py - 3 -0.315111 1 C px 33 0.296952 6 Cl pz + 34 -7.392540 6 Cl s 6 7.204351 1 C s + 8 -3.189789 1 C py 9 2.858084 1 C pz + 20 2.731302 3 H s 24 -2.353597 5 H s + 7 -1.917715 1 C px 30 -1.860201 6 Cl s + 22 1.816923 4 H s 36 -1.134977 6 Cl py center of mass -------------- - x = 0.48941482 y = 0.67908842 z = 0.98480186 + x = -0.40774576 y = 0.56929420 z = -0.06099203 moments of inertia (a.u.) ------------------ - 833.741672531296 26.155317054776 -26.605668166219 - 26.155317054776 106.406622757383 -125.467021856143 - -26.605668166219 -125.467021856143 775.318127938416 + 43.027105663700 -4.699834176059 -5.802980730065 + -4.699834176059 34.196134578093 -6.687319275529 + -5.802980730065 -6.687319275529 20.338020132461 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.49 + 1 C 6 5.71 2.05 0.65 3.94 -0.22 -0.71 + 2 F 9 8.06 1.99 0.64 3.53 1.08 0.81 + 3 H 1 0.71 0.94 -0.23 + 4 H 1 2.99 0.33 2.67 + 5 H 1 1.21 1.05 0.16 + 6 Cl 17 17.32 2.00 1.95 5.95 1.09 3.14 1.23 1.96 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -62080,19 +56846,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.133867 0.000000 15.231875 - 1 0 1 0 -3.616837 0.000000 23.670711 - 1 0 0 1 -2.823905 0.000000 31.049209 + 1 1 0 0 -1.257723 0.000000 -14.315756 + 1 0 1 0 0.056258 0.000000 20.773022 + 1 0 0 1 4.612529 0.000000 -3.261179 - 2 2 0 0 -19.803955 0.000000 22.786843 - 2 1 1 0 -2.358156 0.000000 -2.868241 - 2 1 0 1 -1.628463 0.000000 29.171446 - 2 0 2 0 -49.200882 0.000000 377.249613 - 2 0 1 1 -11.007967 0.000000 79.558873 - 2 0 0 2 -24.471642 0.000000 74.844650 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -22.548219 0.000000 9.864087 + 2 1 1 0 -0.950664 0.000000 -6.175477 + 2 1 0 1 5.060467 0.000000 2.772555 + 2 0 2 0 -20.570767 0.000000 20.001593 + 2 0 1 1 5.238518 0.000000 0.907080 + 2 0 0 2 -28.208316 0.000000 16.237203 NWChem Gradients Module ----------------------- @@ -62109,46 +56872,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.451566 0.979859 -0.630902 -0.003830 0.010757 -0.008739 - 2 F 0.621052 5.619828 2.362598 0.001627 0.010903 0.004746 - 3 H 0.058971 2.497941 0.615418 -0.001928 -0.014965 -0.007270 - 4 H 0.490625 0.958531 -2.426968 0.000482 -0.001799 0.000637 - 5 H -2.434266 0.578058 -0.772899 0.000730 -0.002376 0.000538 - 6 Cl 0.837439 -2.165966 0.950335 0.002919 -0.002520 0.010088 + 1 C -0.570688 0.977194 -0.838251 1.608948 -17.272492 16.192303 + 2 F -0.057746 1.045054 0.845775 -4.706639 -4.257778 -10.688976 + 3 H -0.147842 1.528384 -0.022424 -0.917950 -3.727029 0.621152 + 4 H 0.609395 0.950922 -2.101728 -0.297459 -0.145974 0.385677 + 5 H -1.557279 0.977827 0.405560 2.225347 -0.705254 -0.601503 + 6 Cl -0.545658 0.120426 -0.242651 2.087753 26.108526 -5.908653 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65074208467149 - neb: sum0a,sum0b,sum0,sum0_old= 2.4984858511895667E-002 2.7510212397567547E-002 2.7510212397567547E-002 2.4984858511895667E-002 3 F 1.2500000000000002E-002 - neb: sum,sum0,sum0_old= 2.4984858511895667E-002 2.7510212397567547E-002 2.4984858511895667E-002 - neb: ||,= 1.5806599416666338E-002 2.4984858511895667E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 + string: finished bead 6 energy= -577.029880 + string: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59389646 0.88993295 -0.80918047 2.000 + 2 0.54719331 1.48037800 1.61538524 1.720 + 3 -0.11997140 1.57431884 0.04602305 1.300 + 4 0.62030856 0.98850126 -2.18730592 1.300 + 5 -1.91234028 1.30400036 -0.05459632 1.300 + 6 -0.80729873 -0.48637702 -0.39749719 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 20, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 9, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 80 + molecular surface = 71.244 angstrom**2 + molecular volume = 44.548 angstrom**3 + G(cav/disp) = 1.216 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -62157,31 +56941,899 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 136.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 136.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -590.1641238665 2.11D+00 1.05D+00 136.3 + 2 -590.2618084767 1.09D+00 5.79D-01 136.4 + 3 -590.2777353082 4.89D-01 2.82D-01 136.5 + 4 -590.2811701267 1.83D-01 9.13D-02 136.6 + 5 -590.2817016066 8.29D-03 4.40D-03 136.7 + 6 -590.2817308555 1.17D-03 4.68D-04 136.9 + 7 -590.2817313233 2.97D-04 1.22D-04 137.1 + 8 -590.2817313434 7.67D-05 3.17D-05 137.4 + 9 -590.2817313509 2.01D-05 8.28D-06 137.7 + 10 -590.2817313457 5.38D-06 2.18D-06 137.9 + 11 -590.2817313494 1.46D-06 5.70D-07 138.1 + 12 -590.2817313490 4.08D-07 1.80D-07 138.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -590.2817313490 + (electrostatic) solvation energy = 590.2817313490 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -590.281731348969 + One-electron energy = -1195.793369938127 + Two-electron energy = 412.889021105209 + Nuclear repulsion energy = 184.787036064798 + COSMO energy = 7.835581419151 + + Time for solution = 1.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.1629 + 2 -25.8832 + 3 -11.5161 + 4 -10.7126 + 5 -8.2084 + 6 -8.1272 + 7 -8.1243 + 8 -1.7730 + 9 -1.3682 + 10 -1.1272 + 11 -1.0045 + 12 -0.8173 + 13 -0.5437 + 14 -0.4893 + 15 -0.4512 + 16 -0.3780 + 17 -0.2181 + 18 -0.1025 + 19 0.2818 + 20 0.3087 + 21 0.4938 + 22 0.5670 + 23 0.6275 + 24 0.7754 + 25 0.8443 + 26 0.8791 + 27 0.9217 + 28 1.1233 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.368177D+00 + MO Center= -3.1D-01, 3.9D-01, 4.0D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.544603 2 F s 26 0.356280 6 Cl s + 6 -0.331486 1 C s 30 -0.289527 6 Cl s + 4 0.188096 1 C py 1 0.177309 1 C s + 3 0.173870 1 C px 10 -0.160142 2 F s + 2 -0.152016 1 C s + + Vector 10 Occ=2.000000D+00 E=-1.127192D+00 + MO Center= -2.1D-01, 2.4D-01, -4.6D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.343967 1 C px 5 -0.271688 1 C pz + 31 0.247208 6 Cl px 4 -0.234559 1 C py + 23 -0.183810 5 H s 33 -0.182113 6 Cl pz + 26 -0.166933 6 Cl s 27 -0.152347 6 Cl px + + Vector 11 Occ=2.000000D+00 E=-1.004520D+00 + MO Center= -6.3D-02, 5.3D-01, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.543447 1 C s 15 -0.521110 2 F s + 34 -0.386445 6 Cl s 3 0.315771 1 C px + 5 0.305550 1 C pz 20 -0.212293 3 H s + 31 0.199141 6 Cl px 19 0.170936 3 H s + + Vector 12 Occ=2.000000D+00 E=-8.172542D-01 + MO Center= -2.0D-01, 3.1D-01, -1.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.765206 6 Cl s 6 -0.479937 1 C s + 30 0.285591 6 Cl s 33 0.266369 6 Cl pz + 20 -0.251762 3 H s 26 -0.246741 6 Cl s + 5 0.219226 1 C pz 19 -0.161380 3 H s + 13 -0.160228 2 F py 17 -0.159488 2 F py + + Vector 13 Occ=2.000000D+00 E=-5.436658D-01 + MO Center= -2.6D-01, -8.2D-02, 1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.536476 6 Cl s 6 0.501635 1 C s + 32 0.370040 6 Cl py 17 -0.290763 2 F py + 30 -0.273339 6 Cl s 20 -0.263151 3 H s + 13 -0.258445 2 F py 28 -0.225974 6 Cl py + 4 -0.223182 1 C py 36 0.223988 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.893029D-01 + MO Center= 2.6D-01, 7.5D-01, 7.6D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.571652 2 F px 12 0.452693 2 F px + 18 -0.233198 2 F pz 34 0.196170 6 Cl s + 14 -0.192143 2 F pz 22 -0.168348 4 H s + + Vector 15 Occ=2.000000D+00 E=-4.512004D-01 + MO Center= -9.7D-02, 4.6D-01, -3.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.570749 6 Cl s 4 0.467746 1 C py + 8 0.333909 1 C py 17 -0.293599 2 F py + 13 -0.252560 2 F py 32 -0.220359 6 Cl py + 33 0.203057 6 Cl pz 20 -0.194676 3 H s + 22 0.181947 4 H s 28 0.179733 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.780220D-01 + MO Center= 1.4D-01, 6.4D-01, 5.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.491713 6 Cl s 18 0.470057 2 F pz + 17 0.375967 2 F py 14 0.348994 2 F pz + 6 0.312657 1 C s 13 0.286039 2 F py + 5 0.255941 1 C pz 16 0.238383 2 F px + 20 0.228065 3 H s 15 -0.214843 2 F s + + Vector 17 Occ=2.000000D+00 E=-2.180860D-01 + MO Center= -3.4D-01, -1.5D-01, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.764937 6 Cl px 37 -0.486619 6 Cl pz + 7 -0.477577 1 C px 31 0.413156 6 Cl px + 33 -0.336348 6 Cl pz 36 -0.317099 6 Cl py + 9 0.259032 1 C pz 22 -0.241851 4 H s + 3 -0.234195 1 C px 8 0.234444 1 C py + + Vector 18 Occ=2.000000D+00 E=-1.024544D-01 + MO Center= -2.8D-01, 5.2D-02, -2.7D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.702804 6 Cl px 37 0.695734 6 Cl pz + 9 -0.583130 1 C pz 6 -0.578188 1 C s + 20 0.512741 3 H s 7 -0.495291 1 C px + 24 0.463000 5 H s 34 -0.396065 6 Cl s + 18 -0.354057 2 F pz 5 -0.348951 1 C pz + + Vector 19 Occ=0.000000D+00 E= 2.818115D-01 + MO Center= 7.8D-02, 3.9D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.197312 4 H s 24 -1.635426 5 H s + 9 1.582993 1 C pz 7 -1.263882 1 C px + 37 -0.621143 6 Cl pz 6 -0.403780 1 C s + 34 0.392037 6 Cl s 20 -0.346988 3 H s + 35 0.314280 6 Cl px 8 0.245000 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.086827D-01 + MO Center= -1.1D+00, 5.4D-01, -7.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.533378 1 C s 24 -2.385548 5 H s + 34 -1.723777 6 Cl s 7 -1.085521 1 C px + 37 0.700121 6 Cl pz 36 -0.690848 6 Cl py + 20 0.458788 3 H s 8 -0.240897 1 C py + 22 -0.239217 4 H s 3 -0.163483 1 C px + + Vector 21 Occ=0.000000D+00 E= 4.937900D-01 + MO Center= -5.9D-01, -2.1D-01, -4.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -10.255179 6 Cl s 6 9.828406 1 C s + 36 -4.396704 6 Cl py 8 -2.801637 1 C py + 24 1.613723 5 H s 9 1.239232 1 C pz + 37 1.139449 6 Cl pz 20 -0.733603 3 H s + 22 0.630614 4 H s 35 -0.603799 6 Cl px + + Vector 22 Occ=0.000000D+00 E= 5.669694D-01 + MO Center= -3.1D-02, 8.9D-01, 7.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 5.717144 3 H s 34 -3.701283 6 Cl s + 36 -1.991523 6 Cl py 6 -1.682073 1 C s + 9 -1.509992 1 C pz 8 -1.421711 1 C py + 7 -0.884380 1 C px 37 0.784560 6 Cl pz + 15 -0.652875 2 F s 22 0.441846 4 H s + + Vector 23 Occ=0.000000D+00 E= 6.275085D-01 + MO Center= -3.4D-01, 2.8D-01, -4.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.564005 1 C s 20 -1.317899 3 H s + 36 -1.170007 6 Cl py 34 -1.051724 6 Cl s + 15 0.887758 2 F s 9 -0.635706 1 C pz + 24 0.575216 5 H s 31 0.475526 6 Cl px + 7 -0.439436 1 C px 33 0.387560 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 7.753738D-01 + MO Center= -2.1D-01, 6.4D-02, -2.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.378448 3 H s 8 -2.314199 1 C py + 9 -1.644210 1 C pz 30 -1.454128 6 Cl s + 6 -1.015589 1 C s 37 0.820250 6 Cl pz + 22 -0.611809 4 H s 7 -0.568546 1 C px + 34 -0.571340 6 Cl s 15 -0.475838 2 F s + + Vector 25 Occ=0.000000D+00 E= 8.442812D-01 + MO Center= -1.5D-01, -8.2D-02, -7.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 7.049980 6 Cl s 8 3.381443 1 C py + 20 -3.317379 3 H s 6 -2.702928 1 C s + 7 2.069879 1 C px 37 -1.765817 6 Cl pz + 22 -1.670802 4 H s 36 1.464313 6 Cl py + 32 0.677356 6 Cl py 9 0.606677 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.790525D-01 + MO Center= -2.4D-01, 3.5D-01, -9.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 9.678617 6 Cl s 20 -5.674060 3 H s + 6 -4.862489 1 C s 8 4.346568 1 C py + 36 3.044549 6 Cl py 7 1.466713 1 C px + 33 -0.946868 6 Cl pz 35 0.567199 6 Cl px + 15 0.448488 2 F s 32 0.314789 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.217467D-01 + MO Center= -7.8D-01, -4.3D-02, -1.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.879740 6 Cl s 24 -2.257558 5 H s + 35 -1.467943 6 Cl px 9 1.338581 1 C pz + 31 1.094672 6 Cl px 36 1.073960 6 Cl py + 8 0.898155 1 C py 30 -0.737412 6 Cl s + 20 -0.723435 3 H s 22 0.673377 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.123320D+00 + MO Center= -3.1D-01, 4.5D-01, -4.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.453223 1 C pz 7 3.268493 1 C px + 24 3.169249 5 H s 22 -2.382734 4 H s + 34 -1.420438 6 Cl s 8 -1.020161 1 C py + 6 -0.962168 1 C s 20 0.951503 3 H s + 3 -0.852873 1 C px 30 0.789759 6 Cl s + + + center of mass + -------------- + x = -0.38243286 y = 0.37241299 z = 0.07053829 + + moments of inertia (a.u.) + ------------------ + 122.481249660332 -30.518227501686 -34.374861152474 + -30.518227501686 94.150938143969 -39.561516921758 + -34.374861152474 -39.561516921758 81.748489131201 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.55 2.01 0.55 3.45 0.44 0.10 + 2 F 9 9.72 1.99 0.43 2.60 1.55 3.16 + 3 H 1 0.83 0.60 0.23 + 4 H 1 0.80 0.46 0.33 + 5 H 1 0.86 0.56 0.30 + 6 Cl 17 17.25 2.00 1.97 5.93 1.02 3.08 1.17 2.08 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.056260 0.000000 -13.774720 + 1 0 1 0 0.403136 0.000000 14.261411 + 1 0 0 1 -0.989629 0.000000 0.730053 + + 2 2 0 0 -19.099733 0.000000 19.946715 + 2 1 1 0 -2.307699 0.000000 8.724995 + 2 1 0 1 -1.625798 0.000000 15.036132 + 2 0 2 0 -23.144723 0.000000 33.653151 + 2 0 1 1 -1.575509 0.000000 18.327505 + 2 0 0 2 -21.005103 0.000000 34.889338 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.593896 0.889933 -0.809180 -0.722118 -7.715238 3.880098 + 2 F 0.547193 1.480378 1.615385 -0.531743 -0.331275 -1.057981 + 3 H -0.119971 1.574319 0.046023 -0.507024 -0.965347 -0.535579 + 4 H 0.620309 0.988501 -2.187306 -0.044390 -0.164451 0.096679 + 5 H -1.912340 1.304000 -0.054596 0.343915 -0.414765 -0.034308 + 6 Cl -0.807299 -0.486377 -0.397497 1.461360 9.591077 -2.348911 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 7 energy= -590.281731 + string: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28979280 2.21550679 -0.07130892 2.000 - 2 -0.48870610 4.96707001 0.28162211 1.720 - 3 0.73818086 1.82373367 1.57275909 1.300 - 4 0.74067075 1.68014276 -1.75883414 1.300 - 5 -2.10656299 1.27178498 -0.08426077 1.300 - 6 0.52846679 -3.48998678 0.15760358 2.050 + 1 -0.59484242 0.88945482 -0.80925893 2.000 + 2 1.13092754 1.68718132 2.53557604 1.720 + 3 0.04574868 1.46940749 0.33882999 1.300 + 4 0.62780954 1.00599306 -2.24374004 1.300 + 5 -2.10943920 1.50234031 -0.39530614 1.300 + 6 -1.03931055 -1.21298847 -0.50807914 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 20, 175 ) 175 - 2 ( 24, 361 ) 361 - 3 ( 9, 134 ) 134 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.271 angstrom**2 - molecular volume = 55.740 angstrom**3 - G(cav/disp) = 1.311 kcal/mol + 1 ( 19, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 1, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 10, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 88 + molecular surface = 83.362 angstrom**2 + molecular volume = 51.724 angstrom**3 + G(cav/disp) = 1.277 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 138.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 138.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -594.6404108883 7.51D-01 2.59D-01 138.4 + 2 -594.6616000023 1.22D-01 3.23D-02 138.5 + 3 -594.6631457236 7.15D-03 3.24D-03 138.6 + 4 -594.6631557253 2.29D-04 7.46D-05 138.7 + 5 -594.6631557346 1.86D-05 6.06D-06 139.0 + 6 -594.6631557363 1.70D-06 5.34D-07 139.1 + 7 -594.6631557514 1.73D-07 5.75D-08 139.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -594.6631557514 + (electrostatic) solvation energy = 594.6631557514 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -594.663155751420 + One-electron energy = -1097.966985000844 + Two-electron energy = 366.365979158266 + Nuclear repulsion energy = 129.626430683922 + COSMO energy = 7.311419407236 + + Time for solution = 0.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0429 + 2 -25.8163 + 3 -11.0679 + 4 -10.4819 + 5 -7.9515 + 6 -7.9334 + 7 -7.9323 + 8 -1.4268 + 9 -1.2700 + 10 -0.8739 + 11 -0.7884 + 12 -0.7265 + 13 -0.5956 + 14 -0.3950 + 15 -0.3647 + 16 -0.3568 + 17 -0.3397 + 18 -0.2540 + 19 0.3243 + 20 0.3491 + 21 0.4472 + 22 0.6180 + 23 0.6708 + 24 0.7965 + 25 0.8317 + 26 0.8638 + 27 0.9141 + 28 1.1198 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.426832D+00 + MO Center= -4.1D-01, -6.0D-03, -2.5D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.428241 6 Cl s 6 0.381111 1 C s + 26 -0.346692 6 Cl s 32 0.204312 6 Cl py + 1 -0.188256 1 C s 2 0.187977 1 C s + 4 -0.179569 1 C py + + Vector 9 Occ=2.000000D+00 E=-1.270006D+00 + MO Center= 5.1D-01, 8.3D-01, 1.2D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.779545 2 F s 10 -0.242883 2 F s + 11 0.222132 2 F s + + Vector 10 Occ=2.000000D+00 E=-8.738552D-01 + MO Center= -3.6D-01, 2.6D-01, -1.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.550124 1 C s 34 -0.471783 6 Cl s + 30 -0.334070 6 Cl s 26 0.255773 6 Cl s + 4 0.203255 1 C py 19 0.199658 3 H s + 5 0.194229 1 C pz 15 -0.173838 2 F s + 9 0.162090 1 C pz 23 0.157170 5 H s + + Vector 11 Occ=2.000000D+00 E=-7.883882D-01 + MO Center= -2.9D-01, 2.3D-01, -4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.350296 1 C px 31 0.289845 6 Cl px + 7 0.262890 1 C px 6 0.206739 1 C s + 21 0.173409 4 H s 34 -0.159362 6 Cl s + 23 -0.150714 5 H s + + Vector 12 Occ=2.000000D+00 E=-7.265474D-01 + MO Center= -3.5D-01, 2.9D-02, -2.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.380777 6 Cl s 5 0.303755 1 C pz + 33 0.296771 6 Cl pz 9 0.269693 1 C pz + 30 0.165888 6 Cl s 3 0.164527 1 C px + + Vector 13 Occ=2.000000D+00 E=-5.955590D-01 + MO Center= -5.1D-01, -2.9D-01, -4.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.516225 6 Cl s 32 -0.457079 6 Cl py + 4 0.362677 1 C py 28 0.229893 6 Cl py + 8 0.201346 1 C py 31 -0.166995 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.950277D-01 + MO Center= 1.7D-01, 4.0D-01, 6.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.383008 2 F pz 37 0.339993 6 Cl pz + 33 0.329509 6 Cl pz 14 0.323193 2 F pz + 20 -0.292096 3 H s 17 -0.231284 2 F py + 13 -0.187649 2 F py 6 0.186499 1 C s + + Vector 15 Occ=2.000000D+00 E=-3.646526D-01 + MO Center= 5.4D-01, 8.2D-01, 1.3D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.546910 2 F px 12 0.432910 2 F px + 18 -0.263825 2 F pz 14 -0.207428 2 F pz + 7 0.162863 1 C px 17 -0.153460 2 F py + + Vector 16 Occ=2.000000D+00 E=-3.567993D-01 + MO Center= 5.1D-01, 8.0D-01, 1.2D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.552597 2 F py 13 0.435452 2 F py + 16 0.247146 2 F px 12 0.192685 2 F px + 18 0.152177 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.396670D-01 + MO Center= -4.0D-01, -2.6D-01, -2.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.500063 6 Cl px 31 0.423136 6 Cl px + 37 -0.297353 6 Cl pz 33 -0.277379 6 Cl pz + 22 -0.217633 4 H s 24 0.207675 5 H s + 27 -0.189428 6 Cl px 7 -0.178333 1 C px + 3 -0.172635 1 C px 23 0.164883 5 H s + + Vector 18 Occ=2.000000D+00 E=-2.539852D-01 + MO Center= -8.8D-02, 2.1D-01, 2.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.431859 1 C s 37 -0.422109 6 Cl pz + 9 0.418466 1 C pz 18 0.378149 2 F pz + 35 -0.327480 6 Cl px 14 0.297372 2 F pz + 33 -0.290267 6 Cl pz 20 -0.284512 3 H s + 7 0.266616 1 C px 5 0.263477 1 C pz + + Vector 19 Occ=0.000000D+00 E= 3.243059D-01 + MO Center= -1.8D-01, 3.4D-01, -8.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.718160 1 C s 22 -1.525323 4 H s + 24 -1.081854 5 H s 34 -1.004067 6 Cl s + 9 -0.794880 1 C pz 36 -0.693625 6 Cl py + 37 0.452267 6 Cl pz 20 0.250189 3 H s + 30 0.182102 6 Cl s 7 -0.177011 1 C px + + Vector 20 Occ=0.000000D+00 E= 3.491161D-01 + MO Center= -7.9D-01, 6.0D-01, -6.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.363074 5 H s 7 1.760939 1 C px + 22 -1.755337 4 H s 6 -1.266578 1 C s + 9 -1.163921 1 C pz 34 0.533883 6 Cl s + 36 0.474491 6 Cl py 35 -0.304996 6 Cl px + 20 0.241973 3 H s 3 0.227479 1 C px + + Vector 21 Occ=0.000000D+00 E= 4.472191D-01 + MO Center= -6.1D-01, -6.3D-01, -2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.967115 6 Cl s 6 -3.586718 1 C s + 36 2.765938 6 Cl py 8 1.975367 1 C py + 24 -1.082763 5 H s 35 0.705222 6 Cl px + 9 -0.682073 1 C pz 20 0.643709 3 H s + 22 -0.442282 4 H s 37 -0.283840 6 Cl pz + + Vector 22 Occ=0.000000D+00 E= 6.180167D-01 + MO Center= -9.3D-02, 6.5D-01, 4.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.945248 3 H s 6 -2.557977 1 C s + 9 -1.511145 1 C pz 36 -0.990618 6 Cl py + 7 -0.873225 1 C px 34 -0.772306 6 Cl s + 15 -0.669105 2 F s 37 0.517501 6 Cl pz + 8 -0.454393 1 C py 32 0.419947 6 Cl py + + Vector 23 Occ=0.000000D+00 E= 6.708304D-01 + MO Center= -3.3D-01, 3.3D-01, -3.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.338019 3 H s 8 -1.811245 1 C py + 30 -1.342361 6 Cl s 9 -1.056162 1 C pz + 7 -0.989804 1 C px 24 -0.422267 5 H s + 37 0.370792 6 Cl pz 36 -0.358374 6 Cl py + 15 -0.348089 2 F s 6 -0.345196 1 C s + + Vector 24 Occ=0.000000D+00 E= 7.964534D-01 + MO Center= -7.1D-01, -5.2D-01, -6.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.383036 6 Cl s 37 -0.880578 6 Cl pz + 8 0.811032 1 C py 33 0.805225 6 Cl pz + 31 0.653944 6 Cl px 20 -0.574800 3 H s + 30 -0.520278 6 Cl s 35 -0.508768 6 Cl px + 24 -0.364621 5 H s 32 0.306294 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.316593D-01 + MO Center= -2.1D-01, -6.5D-01, -5.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.278001 6 Cl s 35 1.049486 6 Cl px + 31 -0.903126 6 Cl px 20 -0.805698 3 H s + 22 -0.789409 4 H s 37 -0.760668 6 Cl pz + 8 0.721833 1 C py 7 0.599116 1 C px + 24 0.594422 5 H s 32 0.530843 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.638296D-01 + MO Center= -7.9D-01, -1.3D-01, -2.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.624277 6 Cl s 20 -2.189274 3 H s + 8 1.913876 1 C py 7 1.276733 1 C px + 36 1.109235 6 Cl py 30 -1.015349 6 Cl s + 9 0.959308 1 C pz 24 -0.654833 5 H s + 33 -0.535400 6 Cl pz 32 0.492655 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.141439D-01 + MO Center= -1.3D-01, 4.3D-01, -8.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.752917 3 H s 34 -1.476423 6 Cl s + 8 -1.139637 1 C py 37 -0.665152 6 Cl pz + 35 -0.653959 6 Cl px 15 -0.598458 2 F s + 33 0.519898 6 Cl pz 6 -0.426868 1 C s + 19 -0.404387 3 H s 36 -0.365160 6 Cl py + + Vector 28 Occ=0.000000D+00 E= 1.119835D+00 + MO Center= -1.8D-01, 4.5D-01, -1.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.303949 1 C px 9 -2.052310 1 C pz + 24 1.603128 5 H s 22 -1.232625 4 H s + 8 -0.683783 1 C py 3 -0.590004 1 C px + 5 0.565769 1 C pz 21 -0.523235 4 H s + 6 -0.387640 1 C s 23 0.346924 5 H s + + + center of mass + -------------- + x = -0.33979795 y = 0.06260636 z = 0.26634916 + + moments of inertia (a.u.) + ------------------ + 259.707336778862 -72.963722915139 -84.401221071717 + -72.963722915139 202.717089793328 -90.666179333667 + -84.401221071717 -90.666179333667 183.460577977687 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.13 1.99 0.46 2.41 0.93 1.34 + 2 F 9 9.82 1.98 0.42 2.50 1.55 3.37 + 3 H 1 0.55 0.56 -0.01 + 4 H 1 0.77 0.50 0.27 + 5 H 1 0.78 0.56 0.22 + 6 Cl 17 16.95 2.00 1.96 5.91 1.11 3.27 0.95 1.75 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.619824 0.000000 -12.494867 + 1 0 1 0 -0.567609 0.000000 3.878298 + 1 0 0 1 -1.918269 0.000000 7.027069 + + 2 2 0 0 -19.846703 0.000000 36.842799 + 2 1 1 0 -2.638344 0.000000 32.959325 + 2 1 0 1 -3.232262 0.000000 37.113882 + 2 0 2 0 -23.240691 0.000000 60.807011 + 2 0 1 1 -3.458013 0.000000 42.306802 + 2 0 0 2 -24.520249 0.000000 71.485610 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.594842 0.889455 -0.809259 -0.147961 -1.219306 0.701117 + 2 F 1.130928 1.687181 2.535576 -0.058873 -0.017481 -0.128343 + 3 H 0.045749 1.469407 0.338830 -0.292881 -0.282344 -0.414051 + 4 H 0.627810 1.005993 -2.243740 -0.027524 -0.091037 0.072452 + 5 H -2.109439 1.502340 -0.395306 0.191582 -0.216720 0.020000 + 6 Cl -1.039311 -1.212988 -0.508079 0.335658 1.826887 -0.251175 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 8 energy= -594.663156 + string: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59520827 0.88935351 -0.80933393 2.000 + 2 1.65416412 1.86135458 3.49764528 1.720 + 3 0.19864879 1.35563260 0.66455513 1.300 + 4 0.63009510 1.02442147 -2.32266093 1.300 + 5 -2.25044901 1.69058956 -0.72854740 1.300 + 6 -1.28359754 -1.93400885 -0.62012757 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 4, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 12, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 104 + molecular surface = 97.416 angstrom**2 + molecular volume = 60.348 angstrom**3 + G(cav/disp) = 1.347 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -62238,284 +57890,281 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.677D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7543115143 6.50D-04 1.77D-04 136.9 - 2 -595.7543116388 4.82D-06 1.60D-06 136.9 - 3 -595.7543117126 1.15D-06 3.42D-07 137.0 - 4 -595.7543114708 1.49D-06 4.94D-07 137.0 - 5 -595.7543115875 7.12D-07 2.58D-07 137.1 + 1 -595.5191154042 3.53D-01 1.01D-01 139.5 + 2 -595.5291427577 8.71D-02 2.99D-02 139.6 + 3 -595.5294767809 4.69D-03 2.13D-03 139.7 + 4 -595.5294801422 1.05D-04 3.22D-05 139.8 + 5 -595.5294801446 1.24D-05 4.46D-06 140.0 + 6 -595.5294801464 1.80D-06 6.95D-07 140.1 + 7 -595.5294801570 2.76D-07 1.09D-07 140.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7543115875 - (electrostatic) solvation energy = 595.7543115875 (******** kcal/mol) + sol phase energy = -595.5294801570 + (electrostatic) solvation energy = 595.5294801570 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.754311587490 - One-electron energy = -1001.659692380858 - Two-electron energy = 318.308982378114 - Nuclear repulsion energy = 81.072013035711 - COSMO energy = 6.524385379544 + Total SCF energy = -595.529480156976 + One-electron energy = -1040.320061930163 + Two-electron energy = 337.828171406620 + Nuclear repulsion energy = 100.056751691224 + COSMO energy = 6.905658675343 - Time for solution = 0.4s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -103.9727 - 2 -26.0989 - 3 -11.2221 - 4 -10.3617 - 5 -7.8245 - 6 -7.8245 - 7 -7.8245 - 8 -1.5158 - 9 -0.9485 - 10 -0.9267 - 11 -0.6552 - 12 -0.6419 - 13 -0.6023 - 14 -0.5083 - 15 -0.5081 - 16 -0.3629 - 17 -0.3627 - 18 -0.3595 - 19 0.3004 - 20 0.3284 - 21 0.3639 - 22 0.3811 - 23 0.7404 - 24 0.8681 - 25 0.8701 - 26 0.8764 - 27 0.9491 - 28 0.9589 + 1 -104.0677 + 2 -25.8065 + 3 -11.1261 + 4 -10.4742 + 5 -7.9392 + 6 -7.9329 + 7 -7.9328 + 8 -1.2388 + 9 -1.2164 + 10 -0.8902 + 11 -0.6664 + 12 -0.6418 + 13 -0.5549 + 14 -0.4175 + 15 -0.4155 + 16 -0.3450 + 17 -0.3448 + 18 -0.3212 + 19 0.3061 + 20 0.3470 + 21 0.3655 + 22 0.5459 + 23 0.7677 + 24 0.7801 + 25 0.8192 + 26 0.8223 + 27 0.9043 + 28 0.9859 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.485291D-01 - MO Center= 1.4D-01, -8.5D-01, 5.3D-02, r^2= 3.0D+00 + Vector 8 Occ=2.000000D+00 E=-1.238799D+00 + MO Center= 7.2D-01, 8.5D-01, 1.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.455648 6 Cl s 30 0.452834 6 Cl s - 26 -0.378615 6 Cl s 6 0.321715 1 C s + 15 0.775580 2 F s 10 -0.237846 2 F s + 11 0.215764 2 F s - Vector 10 Occ=2.000000D+00 E=-9.267301D-01 - MO Center= -2.5D-04, 2.1D-01, 2.7D-02, r^2= 3.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.216415D+00 + MO Center= -3.9D-01, -2.4D-01, -1.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.480992 1 C s 34 -0.334941 6 Cl s - 30 -0.319421 6 Cl s 26 0.270233 6 Cl s - 15 -0.221214 2 F s 2 0.175613 1 C s - 1 -0.165959 1 C s + 30 0.445463 6 Cl s 6 0.429061 1 C s + 26 -0.345455 6 Cl s 15 -0.268169 2 F s + 34 0.232534 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.551934D-01 - MO Center= -1.9D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 + Vector 10 Occ=2.000000D+00 E=-8.902312D-01 + MO Center= -4.5D-01, -1.7D-02, -3.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.311195 2 F pz 14 0.288461 2 F pz - 5 0.242715 1 C pz 9 0.215135 1 C pz - 16 0.204200 2 F px 12 0.188531 2 F px - 19 0.153388 3 H s + 6 0.583041 1 C s 34 -0.458520 6 Cl s + 30 -0.360624 6 Cl s 26 0.288271 6 Cl s + 1 -0.165920 1 C s 2 0.154739 1 C s - Vector 12 Occ=2.000000D+00 E=-6.419384D-01 - MO Center= -2.4D-01, 1.9D+00, -6.0D-03, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.663981D-01 + MO Center= -3.8D-01, 2.9D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.352921 2 F px 12 0.326273 2 F px - 7 0.230908 1 C px 3 0.226209 1 C px - 18 -0.209788 2 F pz 14 -0.193918 2 F pz + 3 0.315144 1 C px 7 0.268239 1 C px + 31 0.211061 6 Cl px 21 0.196719 4 H s + 23 -0.194315 5 H s 5 -0.158628 1 C pz - Vector 13 Occ=2.000000D+00 E=-6.022542D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.417876D-01 + MO Center= -3.1D-01, 2.1D-01, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.463344 2 F py 13 0.389585 2 F py - 4 -0.256212 1 C py 18 0.186633 2 F pz - 14 0.162489 2 F pz 8 -0.155800 1 C py + 5 0.323410 1 C pz 9 0.290531 1 C pz + 33 0.234595 6 Cl pz 19 0.213948 3 H s + 3 0.179670 1 C px 7 0.152312 1 C px - Vector 14 Occ=2.000000D+00 E=-5.083137D-01 - MO Center= -2.9D-01, 1.7D+00, 1.4D-01, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-5.548643D-01 + MO Center= -5.7D-01, -4.9D-01, -4.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.430520 2 F px 12 0.363425 2 F px - 3 -0.280944 1 C px 24 0.215706 5 H s - 23 0.197869 5 H s 19 -0.173609 3 H s - 20 -0.154656 3 H s + 32 0.477431 6 Cl py 34 -0.336642 6 Cl s + 4 -0.309861 1 C py 8 -0.252077 1 C py + 28 -0.220393 6 Cl py 36 0.215870 6 Cl py - Vector 15 Occ=2.000000D+00 E=-5.080652D-01 - MO Center= -8.7D-02, 1.7D+00, -4.4D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.174613D-01 + MO Center= -5.4D-01, -7.1D-01, -3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.416171 2 F pz 14 0.351749 2 F pz - 5 -0.278148 1 C pz 22 0.230023 4 H s - 21 0.210247 4 H s + 33 0.460058 6 Cl pz 37 0.432144 6 Cl pz + 31 -0.308102 6 Cl px 35 -0.290481 6 Cl px + 29 -0.210666 6 Cl pz 22 0.177274 4 H s - Vector 16 Occ=2.000000D+00 E=-3.629339D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.154665D-01 + MO Center= -5.3D-01, -5.9D-01, -1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580693 6 Cl pz 33 0.549829 6 Cl pz - 29 -0.263168 6 Cl pz + 31 0.442717 6 Cl px 35 0.420438 6 Cl px + 33 0.290342 6 Cl pz 37 0.271192 6 Cl pz + 27 -0.202818 6 Cl px 20 -0.168454 3 H s + 24 0.157712 5 H s - Vector 17 Occ=2.000000D+00 E=-3.627474D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.449585D-01 + MO Center= 8.7D-01, 9.8D-01, 1.8D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.579469 6 Cl px 31 0.549038 6 Cl px - 27 -0.262749 6 Cl px + 16 0.576554 2 F px 12 0.456042 2 F px + 18 -0.268783 2 F pz 14 -0.212467 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.595226D-01 - MO Center= 2.7D-01, -1.8D+00, 8.4D-02, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.448005D-01 + MO Center= 8.7D-01, 9.8D-01, 1.8D+00, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575323 6 Cl py 32 0.552016 6 Cl py - 28 -0.263420 6 Cl py + 17 0.633445 2 F py 13 0.500987 2 F py - Vector 19 Occ=0.000000D+00 E= 3.004158D-01 - MO Center= -6.4D-02, 1.1D+00, 1.0D-01, r^2= 2.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.212119D-01 + MO Center= 6.7D-01, 8.3D-01, 1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.566060 1 C s 20 -1.162338 3 H s - 8 -0.944197 1 C py 24 -0.777505 5 H s - 22 -0.771264 4 H s 15 0.357178 2 F s - 4 -0.263490 1 C py 17 -0.250844 2 F py - 7 0.235540 1 C px 9 0.172234 1 C pz + 18 0.508266 2 F pz 14 0.419530 2 F pz + 6 0.376242 1 C s 20 -0.365366 3 H s + 9 0.271250 1 C pz 16 0.245481 2 F px + 12 0.202864 2 F px 5 0.156362 1 C pz + 37 -0.152476 6 Cl pz - Vector 20 Occ=0.000000D+00 E= 3.284161D-01 - MO Center= -3.0D-01, 9.8D-01, -4.1D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 3.061078D-01 + MO Center= -4.8D-01, 3.5D-02, -6.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.552179 1 C s 22 -1.075897 4 H s - 24 -1.005132 5 H s 9 -0.585544 1 C pz - 15 -0.382451 2 F s 17 0.366263 2 F py - 7 -0.338288 1 C px 8 0.220164 1 C py - 13 0.199142 2 F py 30 0.198525 6 Cl s + 6 2.753361 1 C s 34 -1.220388 6 Cl s + 36 -1.166650 6 Cl py 22 -1.036443 4 H s + 24 -0.977753 5 H s 8 -0.667227 1 C py + 9 -0.375085 1 C pz 7 -0.328529 1 C px + 35 -0.273173 6 Cl px 1 -0.166725 1 C s - Vector 21 Occ=0.000000D+00 E= 3.639462D-01 - MO Center= -3.8D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 + Vector 20 Occ=0.000000D+00 E= 3.470106D-01 + MO Center= -2.3D-01, 1.2D-01, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.507168 5 H s 22 1.441812 4 H s - 7 -1.193932 1 C px 9 0.660554 1 C pz - 3 -0.280359 1 C px 8 -0.167484 1 C py - 5 0.156126 1 C pz + 22 1.371418 4 H s 8 -1.245593 1 C py + 36 -1.087847 6 Cl py 34 -1.014280 6 Cl s + 9 0.805074 1 C pz 24 0.625968 5 H s + 7 -0.344165 1 C px 35 -0.257045 6 Cl px + 4 -0.251546 1 C py 30 -0.231519 6 Cl s - Vector 22 Occ=0.000000D+00 E= 3.811050D-01 - MO Center= 2.6D-01, 1.0D+00, 6.1D-01, r^2= 2.3D+00 + Vector 21 Occ=0.000000D+00 E= 3.655363D-01 + MO Center= -7.6D-01, 7.4D-01, -7.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.828319 3 H s 9 -1.132117 1 C pz - 6 -0.739925 1 C s 22 -0.580255 4 H s - 7 -0.572155 1 C px 24 -0.538710 5 H s - 8 -0.499614 1 C py 15 0.376159 2 F s - 17 -0.310966 2 F py 5 -0.233098 1 C pz + 24 2.133953 5 H s 7 1.519965 1 C px + 22 -1.436509 4 H s 8 -0.668515 1 C py + 9 -0.664543 1 C pz 6 -0.353301 1 C s + 35 -0.297939 6 Cl px 3 0.217813 1 C px - Vector 23 Occ=0.000000D+00 E= 7.403536D-01 - MO Center= 2.6D-01, -1.7D+00, 7.2D-02, r^2= 2.8D+00 + Vector 22 Occ=0.000000D+00 E= 5.458540D-01 + MO Center= -3.3D-02, 4.5D-01, 2.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.742932 6 Cl s 34 -1.603469 6 Cl s - 26 -0.417070 6 Cl s 6 -0.386275 1 C s - 4 -0.272473 1 C py 8 0.183845 1 C py - 20 0.176032 3 H s 32 -0.161887 6 Cl py - 36 0.152707 6 Cl py + 20 2.833851 3 H s 6 -1.662780 1 C s + 9 -1.498988 1 C pz 7 -0.886736 1 C px + 30 -0.539825 6 Cl s 8 -0.436584 1 C py + 15 -0.379759 2 F s 34 0.338150 6 Cl s + 37 0.326016 6 Cl pz 18 0.300943 2 F pz - Vector 24 Occ=0.000000D+00 E= 8.681100D-01 - MO Center= 2.0D-01, -1.5D+00, 8.5D-02, r^2= 3.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.677192D-01 + MO Center= -7.5D-01, -1.2D+00, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.123680 6 Cl pz 37 -1.038372 6 Cl pz - 9 -0.558368 1 C pz 29 -0.326606 6 Cl pz - 31 -0.273370 6 Cl px 21 -0.263042 4 H s - 35 0.253223 6 Cl px 5 0.180733 1 C pz - 22 -0.171496 4 H s 19 0.166403 3 H s + 34 2.192816 6 Cl s 30 -1.671791 6 Cl s + 20 -0.797351 3 H s 8 0.656289 1 C py + 32 0.549946 6 Cl py 26 0.339146 6 Cl s + 7 0.295514 1 C px 9 0.274226 1 C pz + 24 -0.260245 5 H s 37 -0.256310 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.700845D-01 - MO Center= 2.5D-01, -1.5D+00, 5.2D-02, r^2= 2.9D+00 + Vector 24 Occ=0.000000D+00 E= 7.800711D-01 + MO Center= -5.1D-01, -2.2D-01, -4.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.127072 6 Cl px 35 -1.043331 6 Cl px - 7 -0.521213 1 C px 27 -0.327432 6 Cl px - 33 0.278990 6 Cl pz 37 -0.258424 6 Cl pz - 23 -0.247964 5 H s 9 -0.182026 1 C pz - 24 -0.176078 5 H s 19 0.172604 3 H s + 36 1.347352 6 Cl py 34 1.020068 6 Cl s + 32 -0.897079 6 Cl py 30 -0.773812 6 Cl s + 20 -0.452763 3 H s 4 0.391875 1 C py + 24 -0.357790 5 H s 22 -0.335348 4 H s + 6 -0.292183 1 C s 35 0.256654 6 Cl px - Vector 26 Occ=0.000000D+00 E= 8.763615D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.192326D-01 + MO Center= -5.6D-01, -9.0D-01, -2.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.032659 6 Cl py 36 -0.920951 6 Cl py - 4 -0.500924 1 C py 8 0.408258 1 C py - 6 -0.328235 1 C s 28 -0.302300 6 Cl py - 20 0.164856 3 H s 31 -0.157062 6 Cl px + 33 0.969724 6 Cl pz 37 -0.894356 6 Cl pz + 31 0.651238 6 Cl px 35 -0.640712 6 Cl px + 20 0.536892 3 H s 34 -0.420111 6 Cl s + 9 -0.316821 1 C pz 30 0.289885 6 Cl s + 29 -0.276521 6 Cl pz 7 -0.271630 1 C px - Vector 27 Occ=0.000000D+00 E= 9.491433D-01 - MO Center= -1.7D-01, 8.3D-01, -1.6D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.222780D-01 + MO Center= -7.6D-01, -1.0D+00, -2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.189738 1 C pz 7 0.753931 1 C px - 5 -0.620104 1 C pz 19 -0.504799 3 H s - 3 -0.406388 1 C px 33 0.379489 6 Cl pz - 37 -0.378106 6 Cl pz 23 0.286417 5 H s - 21 0.242573 4 H s 31 0.225266 6 Cl px + 35 -1.031440 6 Cl px 31 0.996363 6 Cl px + 37 0.675920 6 Cl pz 33 -0.666240 6 Cl pz + 36 0.345219 6 Cl py 24 -0.305810 5 H s + 27 -0.282315 6 Cl px 32 -0.261303 6 Cl py + 22 0.219460 4 H s 29 0.188925 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.589282D-01 - MO Center= -7.2D-02, 9.1D-01, 7.8D-02, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.042717D-01 + MO Center= -2.7D-01, 4.0D-01, -4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.116327 1 C px 9 -0.727102 1 C pz - 3 -0.617380 1 C px 21 -0.477821 4 H s - 23 0.451252 5 H s 5 0.400091 1 C pz - 35 -0.346944 6 Cl px 31 0.344316 6 Cl px - 37 0.233394 6 Cl pz 33 -0.232173 6 Cl pz + 7 0.904503 1 C px 9 0.903756 1 C pz + 5 -0.548119 1 C pz 37 -0.547789 6 Cl pz + 19 -0.497428 3 H s 3 -0.458781 1 C px + 23 0.367171 5 H s 35 -0.363478 6 Cl px + 33 0.251243 6 Cl pz 20 0.241984 3 H s + + Vector 28 Occ=0.000000D+00 E= 9.858913D-01 + MO Center= -2.3D-01, 4.2D-01, -2.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.512788 1 C px 9 -1.232015 1 C pz + 21 -0.623499 4 H s 3 -0.561441 1 C px + 24 0.538514 5 H s 5 0.496885 1 C pz + 22 -0.414539 4 H s 23 0.410607 5 H s + 8 -0.312198 1 C py 37 0.286320 6 Cl pz center of mass -------------- - x = 0.07370709 y = 0.05398800 z = 0.14108313 + x = -0.31938768 y = -0.25354956 z = 0.47321115 moments of inertia (a.u.) ------------------ - 967.853895552807 118.680048951502 0.135664213978 - 118.680048951502 27.191754319426 -4.724797570125 - 0.135664213978 -4.724797570125 981.683743160394 + 452.159321064277 -130.454054414235 -154.271911810743 + -130.454054414235 357.050844061614 -162.534552563193 + -154.271911810743 -162.534552563193 319.823863042244 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 7.06 1.99 0.37 1.86 1.24 1.59 + 2 F 9 9.83 1.98 0.42 2.48 1.57 3.38 + 3 H 1 0.64 0.51 0.13 + 4 H 1 0.75 0.49 0.26 + 5 H 1 0.74 0.52 0.21 + 6 Cl 17 16.98 2.00 1.96 5.91 1.11 3.13 0.84 2.03 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -62524,19 +58173,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.424958 0.000000 2.219112 - 1 0 1 0 2.231092 0.000000 3.442557 - 1 0 0 1 -0.294141 0.000000 4.515671 + 1 1 0 0 -1.134025 0.000000 -11.926636 + 1 0 1 0 -0.751330 0.000000 -6.719195 + 1 0 0 1 -2.984573 0.000000 13.693982 - 2 2 0 0 -20.461349 0.000000 12.932205 - 2 1 1 0 2.739128 0.000000 -57.141398 - 2 1 0 1 0.006998 0.000000 0.336980 - 2 0 2 0 -41.131963 0.000000 466.323335 - 2 0 1 1 0.020715 0.000000 2.097073 - 2 0 0 2 -20.108970 0.000000 6.740739 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -21.662989 0.000000 60.262555 + 2 1 1 0 -3.921631 0.000000 63.847275 + 2 1 0 1 -5.595758 0.000000 68.801424 + 2 0 2 0 -24.063565 0.000000 105.259372 + 2 0 1 1 -6.063273 0.000000 71.953001 + 2 0 0 2 -29.846888 0.000000 126.936489 NWChem Gradients Module ----------------------- @@ -62553,42 +58199,82 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.289793 2.215507 -0.071309 0.001355 -0.026649 -0.003662 - 2 F -0.488706 4.967070 0.281622 0.010608 0.020904 0.023093 - 3 H 0.738181 1.823734 1.572759 -0.011645 0.024289 -0.013641 - 4 H 0.740671 1.680143 -1.758834 0.001683 -0.012495 -0.003851 - 5 H -2.106563 1.271785 -0.084261 -0.001337 -0.012346 -0.002213 - 6 Cl 0.528467 -3.489987 0.157604 -0.000665 0.006297 0.000273 + 1 C -0.595208 0.889354 -0.809334 -0.022626 -0.104089 0.129465 + 2 F 1.654164 1.861355 3.497645 -0.006336 -0.004385 -0.013677 + 3 H 0.198649 1.355633 0.664555 -0.097564 -0.057007 -0.153997 + 4 H 0.630095 1.024421 -2.322661 -0.011256 -0.035298 0.035329 + 5 H -2.250449 1.690590 -0.728547 0.079056 -0.080308 0.025680 + 6 Cl -1.283598 -1.934009 -0.620128 0.058727 0.281087 -0.022799 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75431158748961 - neb: running bead 3 + string: finished bead 9 energy= -595.529480 + string: gmax,grms,xrms,xmax= 29.238736871018808 4.6545852376512133 0.12807083896644622 1.6184149649544011 +@zts 1 0.128071 1.618415 -595.6511572 -577.0298796 -595.6498342 -572.6550246 -590.2934307 140.4 + string: Path Energy # 1 + string: 1 -595.65115723478709 + string: 2 -595.50842025167333 + string: 3 -594.66106500515548 + string: 4 -591.30455890200187 + string: 5 -572.65502457638479 + string: 6 -577.02987962949351 + string: 7 -590.28173134896929 + string: 8 -594.66315575142005 + string: 9 -595.52948015697552 + string: 10 -595.64983419772432 + string: iteration # 2 + string: Damped Verlet step, stepsize= 0.10000000000000001 + string: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46228047 1.02819729 -0.65383205 2.000 + 2 0.29727775 4.73923641 1.77827499 1.720 + 3 0.04431696 2.10208294 0.46200168 1.300 + 4 0.51513406 0.95471410 -2.34905993 1.300 + 5 -2.27159036 0.60826307 -0.50499453 1.300 + 6 0.59033574 -1.60021627 0.67779889 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 26, 0 ) 0 + 3 ( 3, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 97 + molecular surface = 92.265 angstrom**2 + molecular volume = 57.218 angstrom**3 + G(cav/disp) = 1.321 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -62597,31 +58283,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32401578 2.07167560 -0.17598434 2.000 - 2 -0.31740462 5.03257607 0.59322491 1.720 - 3 0.65886509 1.88350639 1.46182077 1.300 - 4 0.69307716 1.57456756 -1.88162506 1.300 - 5 -2.17580605 1.17319855 -0.20230761 1.300 - 6 0.58754071 -3.26727274 0.30245230 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 381 ) 381 - 3 ( 8, 118 ) 118 - 4 ( 11, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.601 angstrom**2 - molecular volume = 55.920 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -62657,7 +58318,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 140.3s + Forming initial guess at 140.5s Loading old vectors from job with title : @@ -62665,7 +58326,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 140.3s + Starting SCF solution at 140.5s @@ -62678,294 +58339,286 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.703D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7191561401 8.03D-04 2.08D-04 137.7 - 2 -595.7191558643 9.99D-06 4.19D-06 137.8 - 3 -595.7191558963 2.21D-06 8.46D-07 137.8 - 4 -595.7191559405 5.45D-07 2.51D-07 137.9 + 1 -595.5235876206 6.75D-02 2.00D-02 140.5 + 2 -595.5237670287 3.68D-03 1.54D-03 140.6 + 3 -595.5237688329 2.72D-04 1.99D-04 140.8 + 4 -595.5237688484 4.26D-05 3.31D-05 141.0 + 5 -595.5237688498 6.84D-06 5.45D-06 141.2 + 6 -595.5237688557 1.11D-06 8.83D-07 141.3 + 7 -595.5237688524 1.84D-07 1.50D-07 141.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7191559405 - (electrostatic) solvation energy = 595.7191559405 (******** kcal/mol) + sol phase energy = -595.5237688524 + (electrostatic) solvation energy = 595.5237688524 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.719155940496 - One-electron energy = -1001.840526354643 - Two-electron energy = 318.554928555184 - Nuclear repulsion energy = 81.010574973429 - COSMO energy = 6.555866885535 + Total SCF energy = -595.523768852431 + One-electron energy = -1038.062843230450 + Two-electron energy = 336.815848658394 + Nuclear repulsion energy = 98.900582275035 + COSMO energy = 6.822643444590 - Time for solution = 0.3s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -103.9741 - 2 -26.0678 - 3 -11.2292 - 4 -10.3631 - 5 -7.8259 - 6 -7.8258 - 7 -7.8258 - 8 -1.4635 - 9 -0.9557 - 10 -0.9262 - 11 -0.6455 - 12 -0.6121 - 13 -0.5501 - 14 -0.5126 - 15 -0.5005 - 16 -0.3643 - 17 -0.3640 - 18 -0.3590 - 19 0.2477 - 20 0.3089 - 21 0.3580 - 22 0.3795 - 23 0.7397 - 24 0.8643 - 25 0.8661 - 26 0.8951 - 27 0.9447 - 28 0.9568 + 1 -104.0619 + 2 -25.8040 + 3 -11.1284 + 4 -10.4642 + 5 -7.9287 + 6 -7.9235 + 7 -7.9234 + 8 -1.2424 + 9 -1.1785 + 10 -0.8930 + 11 -0.6567 + 12 -0.6480 + 13 -0.5143 + 14 -0.4248 + 15 -0.4183 + 16 -0.3449 + 17 -0.3440 + 18 -0.3167 + 19 0.2809 + 20 0.3272 + 21 0.3693 + 22 0.5537 + 23 0.7599 + 24 0.8227 + 25 0.8286 + 26 0.8625 + 27 0.9172 + 28 0.9680 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.463520D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 + Vector 8 Occ=2.000000D+00 E=-1.242402D+00 + MO Center= 1.5D-01, 2.4D+00, 9.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.788170 2 F s 10 -0.248103 2 F s - 11 0.236976 2 F s + 15 0.801834 2 F s 10 -0.246816 2 F s + 11 0.224358 2 F s - Vector 9 Occ=2.000000D+00 E=-9.556794D-01 - MO Center= 1.2D-01, -5.6D-01, 7.4D-02, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-1.178543D+00 + MO Center= 7.5D-02, -1.8D-01, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422752 6 Cl s 34 0.420275 6 Cl s - 6 0.366829 1 C s 26 -0.352411 6 Cl s + 6 0.455190 1 C s 30 0.448223 6 Cl s + 26 -0.354625 6 Cl s 34 0.277218 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.261771D-01 - MO Center= 5.0D-02, -7.5D-02, 4.7D-02, r^2= 3.2D+00 + Vector 10 Occ=2.000000D+00 E=-8.930064D-01 + MO Center= -2.0D-02, 1.9D-02, -3.0D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.461187 1 C s 34 -0.379138 6 Cl s - 30 -0.357961 6 Cl s 26 0.303625 6 Cl s - 15 -0.174473 2 F s 2 0.168967 1 C s - 1 -0.158722 1 C s + 6 0.572226 1 C s 34 -0.459375 6 Cl s + 30 -0.373256 6 Cl s 26 0.301251 6 Cl s + 1 -0.169728 1 C s 2 0.161719 1 C s + 19 0.150946 3 H s - Vector 11 Occ=2.000000D+00 E=-6.454906D-01 - MO Center= -1.3D-01, 1.5D+00, 5.9D-02, r^2= 1.6D+00 + Vector 11 Occ=2.000000D+00 E=-6.566629D-01 + MO Center= -2.2D-01, 5.0D-01, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.291729 1 C pz 9 0.223105 1 C pz - 17 -0.200625 2 F py 19 0.194888 3 H s - 18 0.189893 2 F pz 13 -0.177398 2 F py - 14 0.176322 2 F pz 3 0.150148 1 C px + 5 0.240144 1 C pz 4 0.228779 1 C py + 19 0.227481 3 H s 3 0.207532 1 C px + 9 0.198344 1 C pz 8 0.188417 1 C py + 23 -0.163463 5 H s 7 0.161194 1 C px - Vector 12 Occ=2.000000D+00 E=-6.120968D-01 - MO Center= -2.3D-01, 1.6D+00, -4.8D-02, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-6.480290D-01 + MO Center= -1.5D-01, 3.2D-01, -4.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.297456 2 F px 12 0.272058 2 F px - 3 0.270505 1 C px 7 0.258739 1 C px - 23 -0.168083 5 H s 21 0.163871 4 H s - 18 -0.161630 2 F pz 5 -0.150011 1 C pz + 3 0.276412 1 C px 5 -0.239338 1 C pz + 21 0.226452 4 H s 7 0.220349 1 C px + 9 -0.199549 1 C pz 23 -0.177777 5 H s + 31 0.156655 6 Cl px - Vector 13 Occ=2.000000D+00 E=-5.500688D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.142562D-01 + MO Center= 1.1D-01, -3.2D-01, 1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.386138 2 F pz 14 0.331825 2 F pz - 17 0.321498 2 F py 13 0.268450 2 F py - 4 -0.201937 1 C py 8 -0.177328 1 C py - 16 0.163540 2 F px + 32 0.444304 6 Cl py 36 0.266026 6 Cl py + 34 -0.241358 6 Cl s 4 -0.232508 1 C py + 28 -0.205954 6 Cl py 8 -0.198504 1 C py + 33 -0.179416 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-5.125749D-01 - MO Center= -2.2D-01, 2.0D+00, 6.0D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.248025D-01 + MO Center= 2.6D-01, -4.8D-01, 3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.433243 2 F px 12 0.369754 2 F px - 18 -0.251549 2 F pz 3 -0.214319 1 C px - 14 -0.214790 2 F pz 22 -0.186703 4 H s - 24 0.186900 5 H s 23 0.164800 5 H s - 21 -0.162755 4 H s + 33 0.460760 6 Cl pz 37 0.426716 6 Cl pz + 32 0.259409 6 Cl py 36 0.249000 6 Cl py + 29 -0.212352 6 Cl pz 31 0.190441 6 Cl px + 35 0.175440 6 Cl px - Vector 15 Occ=2.000000D+00 E=-5.004751D-01 - MO Center= -9.5D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.182746D-01 + MO Center= 2.2D-01, -6.6D-01, 2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.341570 2 F py 18 -0.299751 2 F pz - 13 0.283969 2 F py 14 -0.257341 2 F pz - 16 -0.232710 2 F px 5 0.212340 1 C pz - 12 -0.198324 2 F px 19 0.197723 3 H s + 31 0.510868 6 Cl px 35 0.482945 6 Cl px + 33 -0.247188 6 Cl pz 27 -0.235349 6 Cl px + 37 -0.234014 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.643244D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.448830D-01 + MO Center= 1.6D-01, 2.5D+00, 9.3D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.570133 6 Cl pz 33 0.540447 6 Cl pz - 29 -0.258614 6 Cl pz + 16 0.559610 2 F px 12 0.441471 2 F px + 18 -0.300597 2 F pz 14 -0.237651 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.639868D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.440142D-01 + MO Center= 1.6D-01, 2.5D+00, 9.4D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.568849 6 Cl px 31 0.539716 6 Cl px - 27 -0.258201 6 Cl px + 18 0.474263 2 F pz 14 0.370082 2 F pz + 16 0.310329 2 F px 17 -0.298901 2 F py + 12 0.244163 2 F px 13 -0.244555 2 F py + 20 0.181816 3 H s - Vector 18 Occ=2.000000D+00 E=-3.590473D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 1.7D+00 + Vector 18 Occ=2.000000D+00 E=-3.166970D-01 + MO Center= 1.3D-01, 2.1D+00, 7.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.574232 6 Cl py 32 0.547375 6 Cl py - 28 -0.261374 6 Cl py + 17 0.493627 2 F py 13 0.405916 2 F py + 6 0.380260 1 C s 20 -0.333251 3 H s + 18 0.291314 2 F pz 14 0.238436 2 F pz + 9 0.199275 1 C pz 8 0.159682 1 C py - Vector 19 Occ=0.000000D+00 E= 2.477453D-01 - MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 2.809096D-01 + MO Center= -1.9D-02, -1.2D-01, -7.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.729567 1 C py 20 0.505870 3 H s - 17 0.427131 2 F py 15 -0.405153 2 F s - 4 0.370362 1 C py 9 -0.300518 1 C pz - 7 -0.263628 1 C px 13 0.255158 2 F py - 18 0.160699 2 F pz + 6 1.817956 1 C s 34 -1.131552 6 Cl s + 8 -1.102892 1 C py 36 -1.065917 6 Cl py + 37 0.572496 6 Cl pz 24 -0.450647 5 H s + 22 -0.437065 4 H s 35 0.429018 6 Cl px + 7 0.309961 1 C px 9 0.309495 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.089291D-01 - MO Center= -2.7D-01, 7.3D-01, -3.3D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.271688D-01 + MO Center= -2.6D-01, 4.0D-01, -7.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.216309 1 C s 24 -1.242261 5 H s - 22 -1.233900 4 H s 20 -0.811785 3 H s - 8 -0.499118 1 C py 9 -0.202366 1 C pz - 1 -0.160811 1 C s + 6 1.731426 1 C s 22 -1.498673 4 H s + 24 -1.206804 5 H s 9 -0.859922 1 C pz + 7 -0.372947 1 C px 30 0.269507 6 Cl s + 36 0.254809 6 Cl py 5 -0.188010 1 C pz + 8 0.159391 1 C py - Vector 21 Occ=0.000000D+00 E= 3.579923D-01 - MO Center= -3.8D-01, 7.4D-01, -5.0D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.693383D-01 + MO Center= -6.5D-01, 3.4D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.473515 5 H s 22 1.451023 4 H s - 7 -1.192083 1 C px 9 0.636470 1 C pz - 3 -0.279130 1 C px 8 -0.161603 1 C py - 5 0.151762 1 C pz + 24 1.975019 5 H s 22 -1.555783 4 H s + 7 1.473805 1 C px 9 -0.845991 1 C pz + 6 -0.398542 1 C s 3 0.235071 1 C px + 8 0.152562 1 C py - Vector 22 Occ=0.000000D+00 E= 3.795124D-01 - MO Center= 2.7D-01, 9.7D-01, 5.8D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 5.537210D-01 + MO Center= 1.0D-01, 7.2D-01, 2.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.090844 3 H s 9 -1.321655 1 C pz - 22 -0.729993 4 H s 6 -0.672139 1 C s - 7 -0.657292 1 C px 24 -0.607850 5 H s - 8 -0.366478 1 C py 5 -0.241724 1 C pz - 15 0.199380 2 F s 17 -0.195361 2 F py + 20 3.319748 3 H s 6 -2.151549 1 C s + 9 -1.468120 1 C pz 8 -1.203353 1 C py + 7 -0.763790 1 C px 34 0.628951 6 Cl s + 30 -0.563243 6 Cl s 24 -0.477211 5 H s + 15 -0.474123 2 F s 36 0.395963 6 Cl py - Vector 23 Occ=0.000000D+00 E= 7.396654D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 + Vector 23 Occ=0.000000D+00 E= 7.599141D-01 + MO Center= 4.3D-01, -1.2D+00, 4.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.746628 6 Cl s 34 -1.600138 6 Cl s - 26 -0.419372 6 Cl s 6 -0.346954 1 C s - 4 -0.243848 1 C py 32 -0.193315 6 Cl py - 36 0.191558 6 Cl py 8 0.180958 1 C py - 20 0.160186 3 H s + 34 -1.502796 6 Cl s 30 1.371520 6 Cl s + 32 -0.732104 6 Cl py 20 0.580792 3 H s + 36 0.537374 6 Cl py 8 -0.523974 1 C py + 6 -0.506026 1 C s 26 -0.304537 6 Cl s + 31 0.255763 6 Cl px 33 0.236589 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.642532D-01 - MO Center= 1.9D-01, -1.2D+00, 1.3D-01, r^2= 3.1D+00 + Vector 24 Occ=0.000000D+00 E= 8.226696D-01 + MO Center= 1.8D-01, -8.1D-01, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.026453 6 Cl pz 37 -0.943549 6 Cl pz - 9 -0.640042 1 C pz 31 -0.475196 6 Cl px - 35 0.436382 6 Cl px 29 -0.298731 6 Cl pz - 21 -0.291786 4 H s 5 0.225188 1 C pz - 22 -0.191133 4 H s 7 0.184437 1 C px + 37 -1.058541 6 Cl pz 33 1.026121 6 Cl pz + 34 0.522638 6 Cl s 35 -0.493065 6 Cl px + 31 0.453080 6 Cl px 30 -0.349823 6 Cl s + 6 -0.330668 1 C s 9 -0.329933 1 C pz + 32 0.317886 6 Cl py 29 -0.290361 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.660793D-01 - MO Center= 2.4D-01, -1.2D+00, 6.5D-02, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.285877D-01 + MO Center= 3.4D-01, -8.7D-01, 3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.007479 6 Cl px 35 -0.928030 6 Cl px - 7 -0.597615 1 C px 33 0.446311 6 Cl pz - 37 -0.411526 6 Cl pz 9 -0.381406 1 C pz - 27 -0.293050 6 Cl px 23 -0.258672 5 H s - 20 0.252840 3 H s 19 0.235948 3 H s + 35 -1.086755 6 Cl px 31 1.078203 6 Cl px + 37 0.593750 6 Cl pz 33 -0.565125 6 Cl pz + 27 -0.306092 6 Cl px 24 -0.262480 5 H s + 32 0.208215 6 Cl py 22 0.206513 4 H s + 36 -0.206588 6 Cl py 29 0.160093 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.951217D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.625451D-01 + MO Center= -2.1D-01, -4.4D-02, -2.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.063232 6 Cl py 36 -0.952306 6 Cl py - 4 -0.412300 1 C py 28 -0.310373 6 Cl py - 8 0.306632 1 C py 6 -0.301616 1 C s - 31 -0.250549 6 Cl px 35 0.228212 6 Cl px - 19 0.169665 3 H s + 34 1.473902 6 Cl s 30 -1.027937 6 Cl s + 20 -0.980692 3 H s 8 0.917763 1 C py + 36 0.921347 6 Cl py 9 0.627779 1 C pz + 7 0.622990 1 C px 35 -0.608263 6 Cl px + 32 -0.571865 6 Cl py 37 -0.554396 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.447378D-01 - MO Center= -1.6D-01, 5.6D-01, -1.9D-01, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 9.171781D-01 + MO Center= 1.9D-01, 4.6D-01, 2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.210114 1 C pz 7 0.716787 1 C px - 5 -0.610182 1 C pz 37 -0.456564 6 Cl pz - 33 0.453703 6 Cl pz 19 -0.447474 3 H s - 3 -0.385697 1 C px 23 0.278220 5 H s - 21 0.254064 4 H s 35 -0.245343 6 Cl px + 20 1.261715 3 H s 34 -1.195606 6 Cl s + 36 -1.106418 6 Cl py 30 0.820609 6 Cl s + 32 0.572223 6 Cl py 7 0.486106 1 C px + 4 -0.427291 1 C py 19 -0.400107 3 H s + 9 0.358777 1 C pz 15 -0.279366 2 F s - Vector 28 Occ=0.000000D+00 E= 9.568013D-01 - MO Center= -6.0D-02, 7.2D-01, 3.1D-02, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.680363D-01 + MO Center= -2.0D-01, 6.6D-01, -1.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.070804 1 C px 9 -0.674767 1 C pz - 3 -0.610360 1 C px 21 -0.461405 4 H s - 23 0.441639 5 H s 35 -0.431557 6 Cl px - 31 0.421379 6 Cl px 5 0.377543 1 C pz - 37 0.273094 6 Cl pz 33 -0.267801 6 Cl pz + 7 1.303749 1 C px 9 -1.245579 1 C pz + 21 -0.603997 4 H s 5 0.542242 1 C pz + 3 -0.497406 1 C px 23 0.420094 5 H s + 24 0.408547 5 H s 22 -0.309959 4 H s + 37 0.297143 6 Cl pz 35 -0.221025 6 Cl px center of mass -------------- - x = 0.14200377 y = 0.15778559 z = 0.27696391 + x = 0.27566403 y = 0.72636275 z = 0.68457712 moments of inertia (a.u.) ------------------ - 922.436943708692 107.298479392348 -0.707668558212 - 107.298479392348 30.274059178046 -14.322562771546 - -0.707668558212 -14.322562771546 931.256524292778 + 553.260924091977 26.588514784878 -14.600173329112 + 26.588514784878 71.631323864997 -78.220092541330 + -14.600173329112 -78.220092541330 514.943976477676 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 1 C 6 6.94 1.99 0.38 1.79 1.27 1.51 + 2 F 9 9.83 1.98 0.42 2.48 1.57 3.38 + 3 H 1 0.60 0.54 0.06 + 4 H 1 0.76 0.49 0.27 + 5 H 1 0.75 0.52 0.23 + 6 Cl 17 17.12 2.00 1.96 5.91 1.11 3.08 0.86 2.21 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -62974,19 +58627,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.562836 0.000000 4.363592 - 1 0 1 0 1.746017 0.000000 6.810874 - 1 0 0 1 -0.642025 0.000000 8.802695 + 1 1 0 0 -0.619103 0.000000 8.225385 + 1 0 1 0 -3.204160 0.000000 25.283695 + 1 0 0 1 -1.967291 0.000000 21.212011 - 2 2 0 0 -20.354479 0.000000 13.053689 - 2 1 1 0 2.608837 0.000000 -51.258326 - 2 1 0 1 -0.039172 0.000000 1.767664 - 2 0 2 0 -41.185960 0.000000 442.571900 - 2 0 1 1 -0.289256 0.000000 7.435506 - 2 0 0 2 -20.127997 0.000000 10.626542 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.193300 0.000000 13.429473 + 2 1 1 0 -0.648144 0.000000 -7.028131 + 2 1 0 1 -1.036399 0.000000 13.331023 + 2 0 2 0 -40.220101 0.000000 257.718376 + 2 0 1 1 -6.750593 0.000000 51.798074 + 2 0 0 2 -22.151719 0.000000 44.821876 NWChem Gradients Module ----------------------- @@ -63003,42 +58653,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.324016 2.071676 -0.175984 0.011784 -0.053219 -0.002074 - 2 F -0.317405 5.032576 0.593225 0.019184 0.042553 0.044528 - 3 H 0.658865 1.883506 1.461821 -0.025645 0.042771 -0.032984 - 4 H 0.693077 1.574568 -1.881625 -0.000126 -0.020967 -0.005015 - 5 H -2.175806 1.173199 -0.202308 -0.003953 -0.021809 -0.004882 - 6 Cl 0.587541 -3.267273 0.302452 -0.001244 0.010672 0.000427 + 1 C -0.462280 1.028197 -0.653832 0.053228 0.139674 0.205405 + 2 F 0.297278 4.739236 1.778275 -0.005670 -0.030449 -0.021075 + 3 H 0.044317 2.102083 0.462002 -0.078384 -0.231224 -0.173420 + 4 H 0.515134 0.954714 -2.349060 0.007798 -0.025874 0.041091 + 5 H -2.271590 0.608263 -0.504995 0.094170 -0.017026 0.027285 + 6 Cl 0.590336 -1.600216 0.677799 -0.071141 0.164899 -0.079287 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71915594049563 - neb: running bead 4 + string: finished bead 2 energy= -595.523769 + string: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46968823 1.06607893 -0.67752065 2.000 + 2 -0.05120221 3.83167939 1.21150839 1.720 + 3 0.03704435 1.76044034 0.32024964 1.300 + 4 0.53068115 0.94949284 -2.28612509 1.300 + 5 -2.08934022 0.64993288 -0.22931351 1.300 + 6 0.33305691 -1.00978587 0.42046497 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 15, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 10, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 84 + molecular surface = 84.273 angstrom**2 + molecular volume = 52.396 angstrom**3 + G(cav/disp) = 1.281 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -63047,31 +58722,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35562576 1.84174659 -0.27312671 2.000 - 2 -0.16782124 5.15284170 0.88124253 1.720 - 3 0.58026655 2.00237126 1.36304547 1.300 - 4 0.67225560 1.48287110 -1.98559738 1.300 - 5 -2.23566575 1.07956203 -0.29559428 1.300 - 6 0.62884711 -3.09114125 0.40761133 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 404 ) 404 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 89.970 angstrom**2 - molecular volume = 55.523 angstrom**3 - G(cav/disp) = 1.310 kcal/mol ...... end of -cosmo- initialization ...... @@ -63107,7 +58757,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 141.1s + Forming initial guess at 141.6s Loading old vectors from job with title : @@ -63115,7 +58765,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 141.1s + Starting SCF solution at 141.6s @@ -63129,285 +58779,292 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6685522407 7.35D-04 2.24D-04 138.5 - 2 -595.6685520560 6.74D-06 3.13D-06 138.6 - 3 -595.6685521213 2.74D-06 1.47D-06 138.6 - 4 -595.6685521636 9.90D-07 3.81D-07 138.7 + 1 -594.8011648968 2.34D-01 6.80D-02 141.7 + 2 -594.8032134621 1.03D-02 2.63D-03 141.7 + 3 -594.8032268367 3.01D-04 1.25D-04 141.9 + 4 -594.8032268504 3.39D-05 1.76D-05 142.1 + 5 -594.8032268542 4.34D-06 2.32D-06 142.3 + 6 -594.8032268547 5.74D-07 2.93D-07 142.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6685521636 - (electrostatic) solvation energy = 595.6685521636 (******** kcal/mol) + sol phase energy = -594.8032268547 + (electrostatic) solvation energy = 594.8032268547 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.668552163621 - One-electron energy = -1000.746094519309 - Two-electron energy = 318.211643553759 - Nuclear repulsion energy = 80.345574939883 - COSMO energy = 6.520323862046 + Total SCF energy = -594.803226854717 + One-electron energy = -1090.286793505192 + Two-electron energy = 362.744407498298 + Nuclear repulsion energy = 125.453652353960 + COSMO energy = 7.285506798216 - Time for solution = 0.3s + Time for solution = 0.8s Final eigenvalues ----------------- 1 - 1 -103.9813 - 2 -26.0002 - 3 -11.2432 - 4 -10.3704 - 5 -7.8333 - 6 -7.8329 - 7 -7.8329 - 8 -1.3913 - 9 -0.9697 - 10 -0.9286 - 11 -0.6451 - 12 -0.6067 - 13 -0.4853 - 14 -0.4852 - 15 -0.4573 - 16 -0.3698 - 17 -0.3694 - 18 -0.3586 - 19 0.1689 - 20 0.3051 - 21 0.3537 - 22 0.3799 - 23 0.7405 - 24 0.8514 - 25 0.8550 - 26 0.9178 - 27 0.9423 - 28 0.9467 + 1 -104.0450 + 2 -25.8109 + 3 -11.0410 + 4 -10.4674 + 5 -7.9336 + 6 -7.9227 + 7 -7.9223 + 8 -1.3965 + 9 -1.2765 + 10 -0.8444 + 11 -0.7434 + 12 -0.7301 + 13 -0.5413 + 14 -0.4037 + 15 -0.3816 + 16 -0.3640 + 17 -0.3459 + 18 -0.2290 + 19 0.3244 + 20 0.3742 + 21 0.4226 + 22 0.5705 + 23 0.7340 + 24 0.7880 + 25 0.8225 + 26 0.8361 + 27 0.8991 + 28 1.0747 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.391314D+00 - MO Center= -8.9D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.396481D+00 + MO Center= -4.8D-02, 4.4D-01, 9.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.802665 2 F s 10 -0.250639 2 F s - 11 0.237546 2 F s + 6 0.385296 1 C s 30 0.361856 6 Cl s + 15 0.300231 2 F s 26 -0.285988 6 Cl s + 1 -0.163863 1 C s 2 0.154620 1 C s + 32 0.152216 6 Cl py - Vector 9 Occ=2.000000D+00 E=-9.697484D-01 - MO Center= 9.6D-02, -4.1D-01, 5.9D-02, r^2= 2.6D+00 + Vector 9 Occ=2.000000D+00 E=-1.276489D+00 + MO Center= -3.0D-02, 1.5D+00, 4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.403477 6 Cl s 6 0.394811 1 C s - 34 0.390030 6 Cl s 26 -0.333859 6 Cl s - 2 0.153827 1 C s + 15 0.712812 2 F s 6 -0.235727 1 C s + 30 -0.234308 6 Cl s 10 -0.222760 2 F s + 11 0.204004 2 F s 26 0.183587 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.286096D-01 - MO Center= 7.4D-02, -2.7D-01, 4.9D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-8.443759D-01 + MO Center= 2.5D-02, 1.4D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.444357 1 C s 34 -0.409171 6 Cl s - 30 -0.381394 6 Cl s 26 0.324383 6 Cl s - 2 0.170848 1 C s 1 -0.155267 1 C s + 34 -0.574983 6 Cl s 6 0.525370 1 C s + 30 -0.385593 6 Cl s 26 0.307688 6 Cl s + 15 -0.246486 2 F s 19 0.210553 3 H s + 32 0.157976 6 Cl py - Vector 11 Occ=2.000000D+00 E=-6.451246D-01 - MO Center= -1.2D-01, 1.2D+00, 3.2D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-7.433675D-01 + MO Center= -3.1D-01, 3.1D-01, -1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.331647 1 C pz 19 0.239052 3 H s - 9 0.237258 1 C pz 3 0.183816 1 C px - 17 -0.167614 2 F py + 3 0.326715 1 C px 31 0.282564 6 Cl px + 23 -0.238682 5 H s 7 0.216204 1 C px - Vector 12 Occ=2.000000D+00 E=-6.066508D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-7.301479D-01 + MO Center= 1.8D-02, 2.9D-01, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.335652 1 C px 7 0.265494 1 C px - 21 0.221308 4 H s 23 -0.219600 5 H s - 5 -0.197066 1 C pz 22 0.159039 4 H s - 24 -0.157399 5 H s 9 -0.155931 1 C pz + 5 0.298293 1 C pz 33 0.282933 6 Cl pz + 6 -0.246902 1 C s 34 0.246468 6 Cl s + 21 -0.222235 4 H s 9 0.207723 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.853073D-01 - MO Center= -9.5D-02, 2.5D+00, 4.2D-01, r^2= 9.4D-01 + Vector 13 Occ=2.000000D+00 E=-5.413068D-01 + MO Center= -4.7D-02, 2.3D-01, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.466313 2 F pz 14 0.395631 2 F pz - 16 0.356250 2 F px 12 0.302224 2 F px - 6 -0.154934 1 C s + 32 0.427655 6 Cl py 34 -0.339828 6 Cl s + 4 -0.273343 1 C py 28 -0.199298 6 Cl py + 8 -0.191773 1 C py 36 0.178679 6 Cl py + 5 0.156815 1 C pz 33 -0.151036 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.851823D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 + Vector 14 Occ=2.000000D+00 E=-4.036548D-01 + MO Center= 8.7D-02, 1.8D-01, 1.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.479826 2 F px 12 0.406640 2 F px - 18 -0.362265 2 F pz 14 -0.307079 2 F pz + 33 0.449572 6 Cl pz 37 0.413876 6 Cl pz + 17 0.240461 2 F py 36 0.211810 6 Cl py + 29 -0.204276 6 Cl pz 13 0.194914 2 F py + 32 0.185842 6 Cl py 18 0.176028 2 F pz + 22 0.175932 4 H s 31 0.157367 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.573441D-01 - MO Center= -4.7D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-3.816241D-01 + MO Center= 3.5D-02, 9.4D-01, 4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.491634 2 F py 13 0.408629 2 F py - 8 -0.193245 1 C py 32 0.162241 6 Cl py + 16 0.439294 2 F px 35 -0.370561 6 Cl px + 31 -0.357663 6 Cl px 12 0.354958 2 F px + 20 0.206133 3 H s 9 -0.189665 1 C pz + 7 0.186530 1 C px 37 0.177309 6 Cl pz + 33 0.167507 6 Cl pz 27 0.160357 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.698416D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.639712D-01 + MO Center= -2.4D-02, 1.9D+00, 6.0D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.542314 6 Cl pz 33 0.518275 6 Cl pz - 29 -0.247557 6 Cl pz 35 0.203597 6 Cl px - 31 0.194387 6 Cl px + 20 0.499633 3 H s 18 0.481835 2 F pz + 14 0.383986 2 F pz 17 -0.355358 2 F py + 6 -0.337511 1 C s 13 -0.289879 2 F py + 8 -0.211922 1 C py - Vector 17 Occ=2.000000D+00 E=-3.694004D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.458512D-01 + MO Center= -2.1D-02, 7.5D-01, 2.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.538475 6 Cl px 31 0.515363 6 Cl px - 27 -0.246063 6 Cl px 37 -0.204086 6 Cl pz - 33 -0.195329 6 Cl pz + 16 0.425724 2 F px 35 0.407665 6 Cl px + 31 0.365366 6 Cl px 12 0.335783 2 F px + 24 0.255056 5 H s 20 0.243533 3 H s + 22 -0.202204 4 H s 3 -0.195531 1 C px + 23 0.176480 5 H s 27 -0.166916 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.585854D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 3.1D+00 + Vector 18 Occ=2.000000D+00 E=-2.289797D-01 + MO Center= -9.4D-03, 1.2D+00, 3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.556069 6 Cl py 32 0.521072 6 Cl py - 28 -0.249212 6 Cl py 17 -0.210164 2 F py - 13 -0.166846 2 F py + 17 0.440882 2 F py 6 0.409487 1 C s + 36 -0.359740 6 Cl py 13 0.328735 2 F py + 18 0.324984 2 F pz 4 0.261901 1 C py + 9 0.257308 1 C pz 14 0.243360 2 F pz + 32 -0.244537 6 Cl py 5 0.201413 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.688853D-01 - MO Center= -1.9D-01, 1.3D+00, -7.5D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 3.243820D-01 + MO Center= -1.9D-01, 1.4D-01, -5.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.655992 1 C py 4 0.415767 1 C py - 17 0.346504 2 F py 15 -0.250465 2 F s - 13 0.226738 2 F py 6 0.180753 1 C s - 7 -0.176597 1 C px 18 0.174423 2 F pz - 36 0.163204 6 Cl py 9 -0.155988 1 C pz + 6 3.062040 1 C s 22 -1.270634 4 H s + 24 -1.259104 5 H s 34 -1.178504 6 Cl s + 36 -0.732847 6 Cl py 8 -0.690547 1 C py + 37 0.590456 6 Cl pz 9 -0.313638 1 C pz + 35 0.303750 6 Cl px 30 0.210700 6 Cl s - Vector 20 Occ=0.000000D+00 E= 3.050859D-01 - MO Center= -3.1D-01, 6.9D-01, -4.5D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.741604D-01 + MO Center= -3.9D-01, 2.7D-01, -7.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.188169 1 C s 22 -1.278882 4 H s - 24 -1.257839 5 H s 20 -0.679980 3 H s - 8 -0.407896 1 C py 9 -0.276336 1 C pz - 1 -0.156007 1 C s + 22 1.948206 4 H s 24 -1.957104 5 H s + 9 1.426215 1 C pz 7 -1.293457 1 C px + 6 0.981158 1 C s 34 -0.578316 6 Cl s + 36 -0.423650 6 Cl py 20 -0.391738 3 H s + 8 -0.389326 1 C py 35 0.319296 6 Cl px - Vector 21 Occ=0.000000D+00 E= 3.537130D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 4.225503D-01 + MO Center= -1.5D-01, -1.3D-01, 2.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.507338 4 H s 24 -1.508041 5 H s - 7 -1.194741 1 C px 9 0.715738 1 C pz - 3 -0.267509 1 C px 8 -0.162093 1 C py - 5 0.159169 1 C pz + 34 2.465286 6 Cl s 6 -1.991019 1 C s + 36 1.745019 6 Cl py 24 -1.351535 5 H s + 7 -1.271624 1 C px 8 1.077430 1 C py + 37 -0.938714 6 Cl pz 9 -0.922498 1 C pz + 20 0.727299 3 H s 35 -0.640006 6 Cl px - Vector 22 Occ=0.000000D+00 E= 3.799098D-01 - MO Center= 2.6D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 5.704909D-01 + MO Center= 8.1D-02, 4.7D-01, 1.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.278679 3 H s 9 -1.342314 1 C pz - 7 -0.759963 1 C px 6 -0.749045 1 C s - 24 -0.669898 5 H s 22 -0.623285 4 H s - 8 -0.345380 1 C py 5 -0.217355 1 C pz + 20 4.909925 3 H s 6 -2.911823 1 C s + 8 -1.658653 1 C py 9 -1.576133 1 C pz + 7 -0.865365 1 C px 15 -0.628867 2 F s + 30 -0.627028 6 Cl s 24 -0.439943 5 H s + 36 -0.430913 6 Cl py 22 -0.290802 4 H s - Vector 23 Occ=0.000000D+00 E= 7.405206D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.339943D-01 + MO Center= -2.6D-01, 4.2D-01, -4.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751611 6 Cl s 34 -1.604902 6 Cl s - 26 -0.420011 6 Cl s 6 -0.308118 1 C s - 32 -0.253220 6 Cl py 36 0.245625 6 Cl py - 4 -0.188298 1 C py + 20 -1.272480 3 H s 6 1.217598 1 C s + 36 0.791651 6 Cl py 9 0.675037 1 C pz + 32 -0.617895 6 Cl py 30 -0.613191 6 Cl s + 24 -0.596754 5 H s 8 -0.530959 1 C py + 22 -0.528823 4 H s 37 -0.504757 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.514234D-01 - MO Center= 1.2D-01, -9.4D-01, 6.4D-02, r^2= 3.2D+00 + Vector 24 Occ=0.000000D+00 E= 7.880078D-01 + MO Center= 3.9D-02, 6.3D-02, -1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.027008 6 Cl pz 37 -0.929821 6 Cl pz - 9 -0.854804 1 C pz 5 0.326576 1 C pz - 19 0.306142 3 H s 20 0.303926 3 H s - 29 -0.299865 6 Cl pz 21 -0.240942 4 H s - 7 -0.218001 1 C px 32 0.205528 6 Cl py + 31 -0.607283 6 Cl px 8 0.601684 1 C py + 7 0.546438 1 C px 33 -0.538330 6 Cl pz + 9 0.532659 1 C pz 35 0.421920 6 Cl px + 34 0.387705 6 Cl s 19 -0.373561 3 H s + 32 -0.365608 6 Cl py 37 0.313527 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.550045D-01 - MO Center= 2.6D-01, -9.9D-01, 1.4D-01, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.224674D-01 + MO Center= 2.8D-01, -7.5D-01, -2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.042043 6 Cl px 35 -0.946942 6 Cl px - 7 -0.711947 1 C px 23 -0.308152 5 H s - 27 -0.303949 6 Cl px 3 0.293366 1 C px - 33 -0.225793 6 Cl pz 21 0.214998 4 H s - 24 -0.208095 5 H s 37 0.205135 6 Cl pz + 34 1.739710 6 Cl s 37 -1.048503 6 Cl pz + 30 -1.014768 6 Cl s 8 0.886800 1 C py + 20 -0.843595 3 H s 32 0.714802 6 Cl py + 33 0.607267 6 Cl pz 22 -0.508416 4 H s + 6 0.394468 1 C s 9 0.357048 1 C pz - Vector 26 Occ=0.000000D+00 E= 9.178486D-01 - MO Center= 2.4D-01, -1.2D+00, 1.6D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.361275D-01 + MO Center= -2.9D-01, -5.5D-01, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.078483 6 Cl py 36 -1.007062 6 Cl py - 28 -0.311644 6 Cl py 31 -0.304251 6 Cl px - 35 0.288888 6 Cl px 6 -0.265582 1 C s - 33 -0.263730 6 Cl pz 37 0.252450 6 Cl pz - 4 -0.241517 1 C py 19 0.236307 3 H s + 35 -1.273816 6 Cl px 34 1.210300 6 Cl s + 31 0.889854 6 Cl px 24 -0.845802 5 H s + 30 -0.681933 6 Cl s 8 0.581685 1 C py + 20 -0.573808 3 H s 33 -0.508109 6 Cl pz + 32 0.340958 6 Cl py 37 0.301450 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.422787D-01 - MO Center= -1.0D-01, 2.5D-01, -2.2D-01, r^2= 3.5D+00 + Vector 27 Occ=0.000000D+00 E= 8.991210D-01 + MO Center= 4.3D-01, 2.7D-01, 5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.047909 1 C pz 7 0.853078 1 C px - 5 -0.523158 1 C pz 37 -0.467866 6 Cl pz - 3 -0.456815 1 C px 33 0.456409 6 Cl pz - 36 -0.377585 6 Cl py 19 -0.364631 3 H s - 23 0.350500 5 H s 32 0.351188 6 Cl py + 20 3.658808 3 H s 34 -2.457063 6 Cl s + 6 -1.348885 1 C s 30 1.245652 6 Cl s + 36 -1.194391 6 Cl py 15 -0.758130 2 F s + 8 -0.615591 1 C py 33 0.524126 6 Cl pz + 37 -0.382522 6 Cl pz 31 0.309184 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.467437D-01 - MO Center= -6.3D-02, 4.3D-01, 5.0D-02, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 1.074673D+00 + MO Center= -2.1D-01, 7.7D-01, -8.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.947314 1 C px 9 -0.831611 1 C pz - 3 -0.522201 1 C px 35 -0.488540 6 Cl px - 31 0.468221 6 Cl px 21 -0.465103 4 H s - 5 0.448050 1 C pz 37 0.411505 6 Cl pz - 33 -0.397785 6 Cl pz 23 0.366450 5 H s + 7 1.806081 1 C px 9 -1.686427 1 C pz + 24 1.005082 5 H s 22 -0.873912 4 H s + 21 -0.555762 4 H s 5 0.530794 1 C pz + 20 -0.522651 3 H s 3 -0.486818 1 C px + 23 0.419401 5 H s 34 0.362555 6 Cl s center of mass -------------- - x = 0.19630725 y = 0.23921442 z = 0.38835722 + x = 0.05079055 y = 0.77784124 z = 0.39682556 moments of inertia (a.u.) ------------------ - 899.749821045283 95.759566416006 -2.177468693217 - 95.759566416006 36.042299285467 -29.225698089026 - -2.177468693217 -29.225698089026 901.816619906265 + 325.075890414178 25.017217714992 -5.418784507448 + 25.017217714992 45.217963877902 -41.613312393208 + -5.418784507448 -41.613312393208 302.023556221642 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.42 1.46 1.10 1.38 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 + 1 C 6 6.92 1.99 0.43 2.21 1.06 1.22 + 2 F 9 9.78 1.98 0.42 2.50 1.55 3.32 + 3 H 1 0.65 0.64 0.01 + 4 H 1 0.82 0.51 0.31 + 5 H 1 0.83 0.57 0.26 + 6 Cl 17 17.00 2.00 1.96 5.91 1.12 3.23 0.88 1.91 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -63416,19 +59073,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.686377 0.000000 6.063112 - 1 0 1 0 0.946695 0.000000 9.441458 - 1 0 0 1 -1.033565 0.000000 12.303669 + 1 1 0 0 -0.201329 0.000000 0.861404 + 1 0 1 0 -2.469386 0.000000 27.075094 + 1 0 0 1 -1.218532 0.000000 11.791167 - 2 2 0 0 -20.082521 0.000000 13.521760 - 2 1 1 0 2.368778 0.000000 -45.012943 - 2 1 0 1 -0.122551 0.000000 3.726244 - 2 0 2 0 -43.196010 0.000000 429.129655 - 2 0 1 1 -1.254974 0.000000 15.896042 - 2 0 0 2 -20.208252 0.000000 16.149250 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -18.941276 0.000000 7.881332 + 2 1 1 0 0.757772 0.000000 -11.276276 + 2 1 0 1 -0.781362 0.000000 3.009487 + 2 0 2 0 -32.586272 0.000000 160.712495 + 2 0 1 1 -3.113476 0.000000 28.471492 + 2 0 0 2 -20.599523 0.000000 24.350934 NWChem Gradients Module ----------------------- @@ -63445,42 +59099,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.355626 1.841747 -0.273127 0.009804 -0.041342 0.008138 - 2 F -0.167821 5.152842 0.881243 0.019967 0.035227 0.042798 - 3 H 0.580267 2.002371 1.363045 -0.030854 0.033518 -0.045407 - 4 H 0.672256 1.482871 -1.985597 -0.001015 -0.019808 -0.001646 - 5 H -2.235666 1.079562 -0.295594 0.003436 -0.019002 -0.004429 - 6 Cl 0.628847 -3.091141 0.407611 -0.001337 0.011406 0.000548 + 1 C -0.469688 1.066079 -0.677521 0.428732 0.099604 0.978188 + 2 F -0.051202 3.831679 1.211508 -0.020444 -0.265241 -0.163392 + 3 H 0.037044 1.760440 0.320250 -0.309620 -0.556062 -0.546628 + 4 H 0.530681 0.949493 -2.286125 0.016669 -0.071262 0.091971 + 5 H -2.089340 0.649933 -0.229314 0.231012 -0.073490 0.043818 + 6 Cl 0.333057 -1.009786 0.420465 -0.346350 0.866450 -0.403957 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66855216362114 - neb: running bead 5 + string: finished bead 3 energy= -594.803227 + string: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48478604 1.11456901 -0.71029012 2.000 + 2 -0.45506949 2.90897079 0.70494164 1.720 + 3 0.05644667 1.48841060 0.19898685 1.300 + 4 0.54329779 0.94413275 -2.23484901 1.300 + 5 -1.87120291 0.71349029 0.10061563 1.300 + 6 0.08003313 -0.41822115 0.18275058 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 19, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 9, 0 ) 0 + 6 ( 21, 0 ) 0 + number of -cosmo- surface points = 76 + molecular surface = 74.534 angstrom**2 + molecular volume = 46.920 angstrom**3 + G(cav/disp) = 1.233 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -63489,31 +59168,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36362768 1.58238567 -0.34592030 2.000 - 2 -0.02760212 5.27726756 1.15243142 1.720 - 3 0.49083401 2.14790895 1.25034259 1.300 - 4 0.64785745 1.39525152 -2.07327321 1.300 - 5 -2.28382770 0.99416813 -0.37633583 1.300 - 6 0.65862256 -2.92873040 0.49033630 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 178 ) 178 - 2 ( 26, 424 ) 424 - 3 ( 8, 78 ) 78 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 110 - molecular surface = 90.610 angstrom**2 - molecular volume = 55.897 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -63549,7 +59203,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 142.0s + Forming initial guess at 142.6s Loading old vectors from job with title : @@ -63557,7 +59211,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 142.0s + Starting SCF solution at 142.6s @@ -63571,290 +59225,300 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6369999068 9.70D-04 3.23D-04 139.3 - 2 -595.6369998522 1.65D-05 8.94D-06 139.4 - 3 -595.6369997443 3.08D-06 2.06D-06 139.5 - 4 -595.6369999611 1.36D-06 7.88D-07 139.5 - 5 -595.6369997347 2.40D-06 1.41D-06 139.6 - 6 -595.6369999158 1.03D-06 5.16D-07 139.7 - 7 -595.6369997459 1.50D-06 9.09D-07 139.7 - 8 -595.6369999022 9.15D-07 4.43D-07 139.8 + 1 -592.1799017781 9.51D-01 2.73D-01 142.6 + 2 -592.2096533348 1.60D-01 5.29D-02 142.7 + 3 -592.2161541574 4.33D-02 1.80D-02 142.8 + 4 -592.2176682485 3.20D-02 9.67D-03 143.0 + 5 -592.2177760725 4.18D-03 2.43D-03 143.2 + 6 -592.2177912717 2.00D-03 1.24D-03 143.5 + 7 -592.2177932765 7.36D-04 3.54D-04 143.8 + 8 -592.2177937316 3.57D-04 1.70D-04 144.1 + 9 -592.2177938017 1.59D-04 8.38D-05 144.5 + 10 -592.2177938145 6.97D-05 3.15D-05 144.8 + 11 -592.2177938185 3.15D-05 1.61D-05 145.1 + 12 -592.2177938179 1.29D-05 6.73D-06 145.4 + 13 -592.2177938194 6.86D-06 3.33D-06 145.6 + 14 -592.2177938188 2.88D-06 1.61D-06 145.8 + 15 -592.2177938192 1.14D-06 5.37D-07 146.0 + 16 -592.2177938129 5.38D-07 2.59D-07 146.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6369999022 - (electrostatic) solvation energy = 595.6369999022 (******** kcal/mol) + sol phase energy = -592.2177938129 + (electrostatic) solvation energy = 592.2177938129 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.636999902235 - One-electron energy = -1000.602794604095 - Two-electron energy = 318.286592116528 - Nuclear repulsion energy = 80.211577787423 - COSMO energy = 6.467624797909 + Total SCF energy = -592.217793812941 + One-electron energy = -1169.983690386047 + Two-electron energy = 399.170959963368 + Nuclear repulsion energy = 170.618942715215 + COSMO energy = 7.975993894522 - Time for solution = 0.6s + Time for solution = 3.6s Final eigenvalues ----------------- 1 - 1 -104.0024 - 2 -25.9083 - 3 -11.2521 - 4 -10.3915 - 5 -7.8546 - 6 -7.8537 - 7 -7.8537 - 8 -1.3179 - 9 -0.9930 - 10 -0.9334 - 11 -0.6485 - 12 -0.6213 - 13 -0.4256 - 14 -0.4215 - 15 -0.4149 - 16 -0.3847 - 17 -0.3843 - 18 -0.3534 - 19 0.1245 - 20 0.3011 - 21 0.3500 - 22 0.4015 - 23 0.7386 - 24 0.8318 - 25 0.8382 - 26 0.9239 - 27 0.9401 - 28 0.9444 + 1 -104.1338 + 2 -26.1878 + 3 -11.3149 + 4 -10.6138 + 5 -8.0874 + 6 -8.0487 + 7 -8.0477 + 8 -2.0876 + 9 -1.5584 + 10 -1.1121 + 11 -1.0439 + 12 -0.8696 + 13 -0.7179 + 14 -0.6827 + 15 -0.6064 + 16 -0.4204 + 17 -0.2643 + 18 -0.0235 + 19 0.2981 + 20 0.3652 + 21 0.4337 + 22 0.5173 + 23 0.6011 + 24 0.6749 + 25 0.8414 + 26 0.8705 + 27 0.8906 + 28 1.0869 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.317871D+00 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 + Vector 9 Occ=2.000000D+00 E=-1.558405D+00 + MO Center= -1.7D-01, 6.8D-01, 2.1D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.814481 2 F s 10 -0.251568 2 F s - 11 0.233367 2 F s + 15 0.597801 2 F s 30 -0.355017 6 Cl s + 26 0.329223 6 Cl s 6 -0.293693 1 C s + 4 0.253348 1 C py 10 -0.168941 2 F s + 11 0.156311 2 F s 2 -0.151707 1 C s - Vector 9 Occ=2.000000D+00 E=-9.930354D-01 - MO Center= 1.2D-01, -5.5D-01, 7.3D-02, r^2= 2.2D+00 + Vector 10 Occ=2.000000D+00 E=-1.112091D+00 + MO Center= -4.1D-01, 7.0D-01, 2.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.430327 6 Cl s 34 0.400527 6 Cl s - 6 0.376937 1 C s 26 -0.352488 6 Cl s + 15 0.395987 2 F s 19 -0.338889 3 H s + 3 -0.307981 1 C px 31 -0.237498 6 Cl px + 4 -0.179063 1 C py 23 0.176028 5 H s + 30 0.156582 6 Cl s 12 -0.154055 2 F px - Vector 10 Occ=2.000000D+00 E=-9.333775D-01 - MO Center= 3.5D-02, -1.4D-01, 5.6D-03, r^2= 2.6D+00 + Vector 11 Occ=2.000000D+00 E=-1.043939D+00 + MO Center= -5.4D-02, 6.9D-01, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.474786 1 C s 34 -0.391677 6 Cl s - 30 -0.358877 6 Cl s 26 0.305530 6 Cl s - 2 0.187014 1 C s 1 -0.166297 1 C s + 15 0.333162 2 F s 5 -0.284794 1 C pz + 3 0.230839 1 C px 33 -0.222534 6 Cl pz + 13 0.201899 2 F py 17 0.172071 2 F py + 31 0.157079 6 Cl px - Vector 11 Occ=2.000000D+00 E=-6.485168D-01 - MO Center= -1.1D-01, 1.0D+00, 4.7D-03, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-8.696127D-01 + MO Center= -1.3D-01, 9.2D-01, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.345740 1 C pz 9 0.253760 1 C pz - 19 0.252904 3 H s 3 0.192188 1 C px + 6 0.714762 1 C s 34 -0.458588 6 Cl s + 18 -0.322158 2 F pz 14 -0.317588 2 F pz + 20 -0.316909 3 H s 30 -0.238913 6 Cl s + 26 0.175028 6 Cl s 2 0.161501 1 C s + 33 -0.162169 6 Cl pz - Vector 12 Occ=2.000000D+00 E=-6.213160D-01 - MO Center= -2.8D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 + Vector 13 Occ=2.000000D+00 E=-7.179123D-01 + MO Center= 4.3D-02, 1.3D-01, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.349968 1 C px 7 0.257441 1 C px - 21 0.233538 4 H s 23 -0.229317 5 H s - 5 -0.209479 1 C pz 22 0.162911 4 H s - 24 -0.159838 5 H s 9 -0.154394 1 C pz + 34 0.816444 6 Cl s 30 0.312089 6 Cl s + 18 -0.292632 2 F pz 14 -0.276702 2 F pz + 6 -0.254585 1 C s 4 0.244220 1 C py + 32 -0.237408 6 Cl py 33 0.234478 6 Cl pz + 20 -0.223000 3 H s 26 -0.221744 6 Cl s - Vector 13 Occ=2.000000D+00 E=-4.255993D-01 - MO Center= 9.8D-02, 8.5D-01, 3.6D-01, r^2= 4.9D+00 + Vector 14 Occ=2.000000D+00 E=-6.826579D-01 + MO Center= -1.8D-01, 1.3D+00, 2.8D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.333481 6 Cl py 18 0.312858 2 F pz - 36 0.305762 6 Cl py 14 0.257608 2 F pz - 17 0.228608 2 F py 8 -0.218953 1 C py - 13 0.187898 2 F py 28 -0.158270 6 Cl py + 16 0.481381 2 F px 12 0.445047 2 F px + 20 0.306119 3 H s 31 -0.259768 6 Cl px + 18 -0.197333 2 F pz 17 0.194951 2 F py + 13 0.178073 2 F py 14 -0.168201 2 F pz + 6 -0.164170 1 C s 34 -0.161897 6 Cl s - Vector 14 Occ=2.000000D+00 E=-4.214869D-01 - MO Center= -1.7D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 + Vector 15 Occ=2.000000D+00 E=-6.063727D-01 + MO Center= -2.1D-01, 8.8D-01, 1.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.536377 2 F px 12 0.439988 2 F px - 18 -0.320441 2 F pz 14 -0.262771 2 F pz + 17 0.425456 2 F py 32 0.353148 6 Cl py + 13 0.349648 2 F py 5 0.276491 1 C pz + 16 -0.218320 2 F px 12 -0.201816 2 F px + 34 -0.199487 6 Cl s 9 0.187299 1 C pz + 28 -0.182863 6 Cl py 3 0.161337 1 C px - Vector 15 Occ=2.000000D+00 E=-4.149486D-01 - MO Center= 1.2D-02, 2.3D+00, 5.4D-01, r^2= 2.2D+00 + Vector 16 Occ=2.000000D+00 E=-4.203511D-01 + MO Center= -3.2D-02, 1.7D-01, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.380567 2 F pz 17 -0.341853 2 F py - 14 0.313257 2 F pz 13 -0.283690 2 F py - 16 0.281449 2 F px 12 0.232066 2 F px - 20 0.185652 3 H s 6 -0.178400 1 C s - 36 -0.161699 6 Cl py 32 -0.154643 6 Cl py + 33 0.493512 6 Cl pz 37 0.428274 6 Cl pz + 22 0.256744 4 H s 15 -0.219553 2 F s + 29 -0.219478 6 Cl pz 32 0.217359 6 Cl py + 36 0.198288 6 Cl py 5 -0.196752 1 C pz + 24 0.189621 5 H s 6 0.186637 1 C s - Vector 16 Occ=2.000000D+00 E=-3.846735D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 + Vector 17 Occ=2.000000D+00 E=-2.642556D-01 + MO Center= -7.6D-02, -1.7D-02, 3.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.527424 6 Cl pz 33 0.517561 6 Cl pz - 29 -0.245783 6 Cl pz 35 0.207843 6 Cl px - 31 0.203399 6 Cl px + 35 0.752337 6 Cl px 31 0.493536 6 Cl px + 7 -0.408142 1 C px 3 -0.355782 1 C px + 24 0.325592 5 H s 20 0.212959 3 H s + 27 -0.208960 6 Cl px 37 -0.197268 6 Cl pz + 36 0.190083 6 Cl py 6 -0.187513 1 C s - Vector 17 Occ=2.000000D+00 E=-3.843014D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-2.354477D-02 + MO Center= -6.7D-01, 3.7D-01, 2.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.525645 6 Cl px 31 0.516995 6 Cl px - 27 -0.245358 6 Cl px 37 -0.213974 6 Cl pz - 33 -0.210563 6 Cl pz + 24 1.903128 5 H s 6 -0.890720 1 C s + 7 0.776591 1 C px 36 -0.509527 6 Cl py + 37 -0.491950 6 Cl pz 8 0.475688 1 C py + 15 -0.466381 2 F s 34 -0.462086 6 Cl s + 4 0.273104 1 C py 17 0.250024 2 F py - Vector 18 Occ=2.000000D+00 E=-3.534390D-01 - MO Center= 1.7D-01, 6.0D-01, 4.3D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 2.981127D-01 + MO Center= 1.6D-01, 2.8D-01, -1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.432802 6 Cl py 17 0.413539 2 F py - 32 -0.389522 6 Cl py 13 0.330746 2 F py - 28 0.186625 6 Cl py 18 0.167493 2 F pz + 22 2.304223 4 H s 24 -1.593143 5 H s + 9 1.568512 1 C pz 7 -1.089728 1 C px + 20 -0.556271 3 H s 34 0.442607 6 Cl s + 37 -0.353984 6 Cl pz 6 -0.310490 1 C s + 5 0.239956 1 C pz 8 0.189632 1 C py - Vector 19 Occ=0.000000D+00 E= 1.245420D-01 - MO Center= -1.5D-01, 8.7D-01, -1.0D-01, r^2= 2.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.652279D-01 + MO Center= -1.6D-01, 7.5D-02, 2.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.688802 1 C py 4 0.430694 1 C py - 36 0.276216 6 Cl py 17 0.226526 2 F py - 32 0.181730 6 Cl py 7 -0.160731 1 C px - 13 0.153917 2 F py + 6 3.866835 1 C s 34 -3.258759 6 Cl s + 36 -2.089332 6 Cl py 24 -0.879468 5 H s + 20 0.825045 3 H s 37 0.640758 6 Cl pz + 9 0.615834 1 C pz 15 -0.557563 2 F s + 35 0.545947 6 Cl px 8 -0.479547 1 C py - Vector 20 Occ=0.000000D+00 E= 3.011486D-01 - MO Center= -3.9D-01, 6.3D-01, -5.9D-01, r^2= 3.0D+00 + Vector 21 Occ=0.000000D+00 E= 4.336550D-01 + MO Center= -1.3D-01, 2.9D-01, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.144067 1 C s 22 -1.329837 4 H s - 24 -1.318615 5 H s 20 -0.453427 3 H s - 9 -0.418911 1 C pz 8 -0.251566 1 C py - 7 -0.201268 1 C px 1 -0.154611 1 C s + 6 5.595833 1 C s 20 -3.873735 3 H s + 34 -3.494842 6 Cl s 9 1.566385 1 C pz + 7 1.487874 1 C px 37 1.469980 6 Cl pz + 24 1.296539 5 H s 36 -1.302922 6 Cl py + 8 -1.003651 1 C py 35 0.997963 6 Cl px - Vector 21 Occ=0.000000D+00 E= 3.499767D-01 - MO Center= -4.3D-01, 6.3D-01, -6.5D-01, r^2= 2.7D+00 + Vector 22 Occ=0.000000D+00 E= 5.172909D-01 + MO Center= -1.3D-01, -7.7D-03, -2.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.547692 4 H s 24 -1.550334 5 H s - 7 -1.236118 1 C px 9 0.728893 1 C pz - 3 -0.262799 1 C px 8 -0.165838 1 C py - 5 0.154720 1 C pz + 20 6.118743 3 H s 34 -3.806412 6 Cl s + 6 -2.828528 1 C s 36 -2.131881 6 Cl py + 8 -1.917353 1 C py 9 -1.643867 1 C pz + 24 1.206808 5 H s 37 1.006835 6 Cl pz + 35 0.644029 6 Cl px 7 -0.573604 1 C px - Vector 22 Occ=0.000000D+00 E= 4.014852D-01 - MO Center= 2.7D-01, 1.1D+00, 6.8D-01, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 6.011292D-01 + MO Center= 1.4D-01, 6.5D-01, -7.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.402026 3 H s 9 -1.321040 1 C pz - 6 -0.936084 1 C s 7 -0.723251 1 C px - 24 -0.572685 5 H s 22 -0.534414 4 H s - 8 -0.470169 1 C py 5 -0.201913 1 C pz - 15 -0.175082 2 F s + 20 3.358734 3 H s 34 -2.166412 6 Cl s + 36 -1.100536 6 Cl py 15 -0.775317 2 F s + 7 0.563121 1 C px 8 -0.456021 1 C py + 31 -0.454309 6 Cl px 35 0.352795 6 Cl px + 19 -0.338513 3 H s 22 -0.295146 4 H s - Vector 23 Occ=0.000000D+00 E= 7.385615D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 6.748991D-01 + MO Center= -3.9D-01, 8.3D-01, -7.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.743553 6 Cl s 34 -1.612233 6 Cl s - 26 -0.414185 6 Cl s 32 -0.322330 6 Cl py - 36 0.292600 6 Cl py 6 -0.257405 1 C s + 34 -2.282646 6 Cl s 8 -2.234718 1 C py + 6 2.183128 1 C s 20 1.523435 3 H s + 30 -0.970761 6 Cl s 36 -0.836352 6 Cl py + 24 -0.601679 5 H s 22 -0.582044 4 H s + 9 0.498539 1 C pz 33 0.498597 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.318130D-01 - MO Center= 1.4D-01, -8.9D-01, 8.2D-02, r^2= 3.0D+00 + Vector 25 Occ=0.000000D+00 E= 8.413761D-01 + MO Center= 2.7D-01, -1.7D-01, 3.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.947009 6 Cl pz 37 -0.840840 6 Cl pz - 9 -0.777294 1 C pz 31 0.330634 6 Cl px - 5 0.325960 1 C pz 19 0.325706 3 H s - 7 -0.297273 1 C px 32 0.292708 6 Cl py - 35 -0.293361 6 Cl px 29 -0.277247 6 Cl pz + 34 2.123482 6 Cl s 20 -1.680358 3 H s + 35 1.342468 6 Cl px 24 1.161730 5 H s + 36 1.138254 6 Cl py 31 -1.130072 6 Cl px + 22 -0.972247 4 H s 6 -0.965542 1 C s + 9 -0.934770 1 C pz 37 -0.501950 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.381897D-01 - MO Center= 2.5D-01, -9.0D-01, 1.8D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.704511D-01 + MO Center= 7.5D-03, -1.3D-01, -6.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.974250 6 Cl px 35 -0.872736 6 Cl px - 7 -0.682495 1 C px 33 -0.393429 6 Cl pz - 37 0.353457 6 Cl pz 3 0.299810 1 C px - 23 -0.295428 5 H s 27 -0.284631 6 Cl px - 21 0.259184 4 H s 9 0.252733 1 C pz + 34 1.404736 6 Cl s 37 -1.270133 6 Cl pz + 8 1.262844 1 C py 32 0.859239 6 Cl py + 20 -0.852621 3 H s 33 0.695913 6 Cl pz + 36 -0.508882 6 Cl py 22 -0.503536 4 H s + 9 0.418108 1 C pz 4 -0.395915 1 C py - Vector 26 Occ=0.000000D+00 E= 9.239275D-01 - MO Center= 1.9D-01, -1.0D+00, 1.1D-01, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 8.905846D-01 + MO Center= -1.3D-01, -4.2D-02, 3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.158731 6 Cl py 32 1.107897 6 Cl py - 34 -0.492931 6 Cl s 30 0.451741 6 Cl s - 28 -0.313894 6 Cl py 8 -0.302129 1 C py - 21 0.298505 4 H s 23 0.286598 5 H s - 35 0.260175 6 Cl px 31 -0.252326 6 Cl px + 34 7.457944 6 Cl s 20 -5.257953 3 H s + 36 2.282468 6 Cl py 8 2.138141 1 C py + 30 -1.654083 6 Cl s 24 -1.322644 5 H s + 35 -0.938875 6 Cl px 33 -0.572137 6 Cl pz + 32 0.513468 6 Cl py 6 -0.397377 1 C s - Vector 27 Occ=0.000000D+00 E= 9.401025D-01 - MO Center= 5.2D-02, 2.7D-01, 8.2D-03, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 1.086950D+00 + MO Center= -2.6D-01, 7.0D-01, -3.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.248793 1 C px 35 -0.662899 6 Cl px - 3 -0.652631 1 C px 31 0.610917 6 Cl px - 23 0.451570 5 H s 9 -0.380013 1 C pz - 21 -0.351179 4 H s 37 0.211952 6 Cl pz - 5 0.202227 1 C pz 8 0.200663 1 C py - - Vector 28 Occ=0.000000D+00 E= 9.444194D-01 - MO Center= -1.5D-01, 7.3D-02, -1.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.307238 1 C pz 37 -0.699466 6 Cl pz - 5 -0.669404 1 C pz 33 0.652601 6 Cl pz - 7 0.408037 1 C px 19 -0.406428 3 H s - 21 0.290402 4 H s 20 -0.242506 3 H s - 3 -0.231146 1 C px 35 -0.222749 6 Cl px + 9 3.320609 1 C pz 7 -2.781635 1 C px + 24 -2.634920 5 H s 22 2.270396 4 H s + 6 1.202714 1 C s 15 -0.804668 2 F s + 3 0.695015 1 C px 5 -0.612950 1 C pz + 30 -0.377006 6 Cl s 33 -0.351861 6 Cl pz center of mass -------------- - x = 0.24625409 y = 0.31028471 z = 0.48819831 + x = -0.18764502 y = 0.82890211 z = 0.13493799 moments of inertia (a.u.) ------------------ - 884.736297432366 82.710826169099 -4.035079527622 - 82.710826169099 43.191471096629 -47.719789440828 - -4.035079527622 -47.719789440828 878.562646008849 + 158.522843345229 22.817293866695 1.106354580422 + 22.817293866695 28.869507651064 -17.314172119406 + 1.106354580422 -17.314172119406 146.410985808855 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 + 1 C 6 5.88 2.00 0.51 2.79 0.25 0.34 + 2 F 9 9.21 1.99 0.45 2.55 1.56 2.66 + 3 H 1 0.90 0.82 0.08 + 4 H 1 0.73 0.47 0.26 + 5 H 1 2.26 0.62 1.64 + 6 Cl 17 17.01 2.00 1.96 5.92 1.14 3.19 1.08 1.73 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -63863,19 +59527,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.782382 0.000000 7.621262 - 1 0 1 0 -0.325765 0.000000 11.738634 - 1 0 0 1 -1.488104 0.000000 15.432812 + 1 1 0 0 1.791281 0.000000 -6.915237 + 1 0 1 0 -0.269666 0.000000 28.904425 + 1 0 0 1 -0.672569 0.000000 3.254247 - 2 2 0 0 -19.764941 0.000000 14.051036 - 2 1 1 0 1.725412 0.000000 -37.867462 - 2 1 0 1 -0.240153 0.000000 6.088534 - 2 0 2 0 -46.325818 0.000000 419.035102 - 2 0 1 1 -3.185550 0.000000 26.456600 - 2 0 0 2 -20.534247 0.000000 22.761600 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -26.376091 0.000000 7.182548 + 2 1 1 0 1.675655 0.000000 -16.463160 + 2 1 0 1 0.886011 0.000000 -1.963729 + 2 0 2 0 -22.590526 0.000000 90.201857 + 2 0 1 1 -0.110008 0.000000 10.664543 + 2 0 0 2 -19.892752 0.000000 13.111588 NWChem Gradients Module ----------------------- @@ -63892,42 +59553,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.363628 1.582386 -0.345920 0.007450 0.011079 0.016694 - 2 F -0.027602 5.277268 1.152431 0.010875 0.012691 0.022217 - 3 H 0.490834 2.147909 1.250343 -0.025242 0.001090 -0.043816 - 4 H 0.647857 1.395252 -2.073273 -0.001892 -0.014149 0.004688 - 5 H -2.283828 0.994168 -0.376336 0.008628 -0.013193 -0.001444 - 6 Cl 0.658623 -2.928730 0.490336 0.000181 0.002482 0.001661 + 1 C -0.484786 1.114569 -0.710290 1.539230 -1.832266 3.206245 + 2 F -0.455069 2.908971 0.704942 0.145564 -1.076368 -0.456347 + 3 H 0.056447 1.488411 0.198987 -1.010076 -0.655998 -1.128027 + 4 H 0.543298 0.944133 -2.234849 0.001566 -0.144129 0.143347 + 5 H -1.871203 0.713490 0.100616 0.657713 -0.037476 -0.037489 + 6 Cl 0.080033 -0.418221 0.182751 -1.333997 3.746236 -1.727729 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63699990223517 - neb: running bead 6 + string: finished bead 4 energy= -592.217794 + string: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.54220486 1.13843250 -0.73392095 2.000 + 2 -0.77221628 1.84327368 0.30402367 1.720 + 3 0.08246287 1.43613890 0.14762238 1.300 + 4 0.60746466 0.95205787 -2.11232676 1.300 + 5 -1.59440479 0.81438096 0.38430565 1.300 + 6 -0.19408594 0.27090110 0.02015690 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 14, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 5, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 73 + molecular surface = 61.811 angstrom**2 + molecular volume = 39.715 angstrom**3 + G(cav/disp) = 1.169 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -63936,31 +59622,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36648971 1.35037072 -0.40321546 2.000 - 2 0.12109157 5.37344651 1.43208823 1.720 - 3 0.38526925 2.28540647 1.10851297 1.300 - 4 0.61663038 1.29978824 -2.15441076 1.300 - 5 -2.32244200 0.90399570 -0.46278747 1.300 - 6 0.68819703 -2.74475620 0.57739346 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 26, 444 ) 444 - 3 ( 7, 47 ) 47 - 4 ( 13, 155 ) 155 - 5 ( 14, 148 ) 148 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.502 angstrom**2 - molecular volume = 55.871 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -63996,7 +59657,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 143.1s + Forming initial guess at 146.4s Loading old vectors from job with title : @@ -64004,7 +59665,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 143.1s + Starting SCF solution at 146.4s @@ -64017,290 +59678,305 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6348881069 1.21D-03 4.39D-04 140.4 - 2 -595.6348890352 7.77D-05 4.81D-05 140.5 - 3 -595.6348892554 7.60D-06 4.35D-06 140.6 - 4 -595.6348895830 2.70D-06 1.31D-06 140.7 - 5 -595.6348893199 2.60D-06 1.06D-06 140.7 - 6 -595.6348894731 8.84D-07 5.35D-07 140.8 + 1 -578.6178263677 4.03D+00 1.24D+00 146.4 + 2 -578.9507274238 9.66D-01 2.46D-01 146.5 + 3 -578.9936099735 4.51D-01 1.50D-01 146.6 + 4 -579.0018240609 2.79D-01 1.00D-01 146.7 + 5 -579.0041304451 9.15D-02 2.77D-02 146.8 + 6 -579.0047247567 1.03D-02 6.59D-03 146.9 + 7 -579.0047901792 5.04D-03 2.20D-03 147.1 + 8 -579.0047999764 2.11D-03 8.65D-04 147.4 + 9 -579.0048016280 8.81D-04 3.48D-04 147.6 + 10 -579.0048019077 3.75D-04 1.42D-04 147.9 + 11 -579.0048019620 1.62D-04 5.87D-05 148.2 + 12 -579.0048019727 7.17D-05 2.60D-05 148.5 + 13 -579.0048019770 3.22D-05 1.32D-05 148.8 + 14 -579.0048019729 1.46D-05 6.54D-06 149.0 + 15 -579.0048019778 6.69D-06 3.18D-06 149.2 + 16 -579.0048019770 3.08D-06 1.53D-06 149.4 + 17 -579.0048019753 1.43D-06 7.43D-07 149.6 + 18 -579.0048019758 6.60D-07 3.66D-07 149.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6348894731 - (electrostatic) solvation energy = 595.6348894731 (******** kcal/mol) + sol phase energy = -579.0048019758 + (electrostatic) solvation energy = 579.0048019758 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.634889473086 - One-electron energy = -1001.805466571548 - Two-electron energy = 318.909843538495 - Nuclear repulsion energy = 80.839004805991 - COSMO energy = 6.421728753976 + Total SCF energy = -579.004801975753 + One-electron energy = -1343.781540158782 + Two-electron energy = 473.977429581999 + Nuclear repulsion energy = 282.630066710108 + COSMO energy = 8.169241890922 - Time for solution = 0.5s + Time for solution = 3.3s Final eigenvalues ----------------- 1 - 1 -104.0320 - 2 -25.8455 - 3 -11.2408 - 4 -10.4216 - 5 -7.8849 - 6 -7.8833 - 7 -7.8833 - 8 -1.2701 - 9 -1.0206 - 10 -0.9297 - 11 -0.6342 - 12 -0.6183 - 13 -0.4306 - 14 -0.4062 - 15 -0.4049 - 16 -0.3752 - 17 -0.3705 - 18 -0.3412 - 19 0.1201 - 20 0.3031 - 21 0.3496 - 22 0.4428 - 23 0.7344 - 24 0.8168 - 25 0.8243 - 26 0.9064 - 27 0.9427 - 28 0.9526 + 1 -104.9721 + 2 -27.0192 + 3 -12.9930 + 4 -11.5692 + 5 -9.0132 + 6 -8.9771 + 7 -8.9532 + 8 -3.8076 + 9 -2.5729 + 10 -1.9976 + 11 -1.6258 + 12 -1.4778 + 13 -0.9223 + 14 -0.8080 + 15 -0.4849 + 16 -0.4070 + 17 -0.2444 + 18 -0.0681 + 19 0.2742 + 20 0.3719 + 21 0.4330 + 22 0.4721 + 23 0.5536 + 24 0.6439 + 25 0.7143 + 26 0.8715 + 27 0.9465 + 28 1.1285 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.270084D+00 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 + Vector 9 Occ=2.000000D+00 E=-2.572861D+00 + MO Center= -4.1D-01, 7.2D-01, 3.4D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.820285 2 F s 10 -0.251930 2 F s - 11 0.230167 2 F s + 19 0.642472 3 H s 6 0.472093 1 C s + 15 -0.381201 2 F s 12 0.379168 2 F px + 3 0.329180 1 C px 23 -0.261039 5 H s + 34 -0.241492 6 Cl s 9 0.236275 1 C pz + 24 -0.216974 5 H s 30 -0.211140 6 Cl s - Vector 9 Occ=2.000000D+00 E=-1.020617D+00 - MO Center= 1.9D-01, -7.9D-01, 1.4D-01, r^2= 1.8D+00 + Vector 10 Occ=2.000000D+00 E=-1.997605D+00 + MO Center= -3.8D-01, 8.6D-01, 6.0D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.478806 6 Cl s 34 0.429730 6 Cl s - 26 -0.388529 6 Cl s 6 0.329254 1 C s + 34 0.808448 6 Cl s 6 -0.581332 1 C s + 14 0.531716 2 F pz 4 -0.388812 1 C py + 26 -0.233469 6 Cl s 20 -0.210848 3 H s + 5 -0.198966 1 C pz 30 0.185114 6 Cl s + 13 -0.183544 2 F py 8 0.169814 1 C py - Vector 10 Occ=2.000000D+00 E=-9.296776D-01 - MO Center= -4.0D-02, 1.1D-01, -7.7D-02, r^2= 2.3D+00 + Vector 11 Occ=2.000000D+00 E=-1.625790D+00 + MO Center= -4.4D-01, 1.1D+00, 2.1D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.535816 1 C s 34 -0.344359 6 Cl s - 30 -0.306815 6 Cl s 26 0.260627 6 Cl s - 2 0.199332 1 C s 1 -0.182153 1 C s + 15 0.997542 2 F s 6 -0.655816 1 C s + 34 0.562512 6 Cl s 13 0.447617 2 F py + 5 -0.322481 1 C pz 14 0.224127 2 F pz + 36 0.156204 6 Cl py - Vector 11 Occ=2.000000D+00 E=-6.342305D-01 - MO Center= -1.1D-01, 9.1D-01, -2.3D-02, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-1.477839D+00 + MO Center= -1.0D-01, 3.1D-01, -4.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.338768 1 C pz 9 0.263389 1 C pz - 19 0.250358 3 H s 3 0.178080 1 C px - 4 0.152923 1 C py + 30 -0.386323 6 Cl s 26 0.371338 6 Cl s + 15 0.367728 2 F s 34 -0.336579 6 Cl s + 6 -0.257258 1 C s 33 0.237424 6 Cl pz + 2 -0.233148 1 C s 1 0.219459 1 C s + 4 0.206521 1 C py 20 0.196027 3 H s - Vector 12 Occ=2.000000D+00 E=-6.183390D-01 - MO Center= -2.9D-01, 6.3D-01, -4.1D-01, r^2= 1.2D+00 + Vector 13 Occ=2.000000D+00 E=-9.222898D-01 + MO Center= -3.2D-01, 4.6D-01, -1.2D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.349264 1 C px 7 0.259503 1 C px - 21 0.231196 4 H s 23 -0.229373 5 H s - 5 -0.203560 1 C pz 22 0.164245 4 H s - 24 -0.160359 5 H s 9 -0.151065 1 C pz + 3 0.505746 1 C px 31 0.433907 6 Cl px + 16 -0.408593 2 F px 12 -0.401965 2 F px + 34 -0.268176 6 Cl s 32 0.264793 6 Cl py + 17 -0.247728 2 F py 13 -0.232079 2 F py + 27 -0.199246 6 Cl px 15 0.185395 2 F s - Vector 13 Occ=2.000000D+00 E=-4.306198D-01 - MO Center= 2.3D-01, -6.2D-01, 2.6D-01, r^2= 3.4D+00 + Vector 14 Occ=2.000000D+00 E=-8.079991D-01 + MO Center= 5.6D-04, 4.2D-02, 2.2D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.466395 6 Cl py 36 0.434861 6 Cl py - 28 -0.221899 6 Cl py 8 -0.177339 1 C py - 17 0.160152 2 F py + 34 0.632767 6 Cl s 30 0.566246 6 Cl s + 33 0.434638 6 Cl pz 4 0.302642 1 C py + 15 -0.300528 2 F s 31 0.236197 6 Cl px + 6 -0.218387 1 C s 29 -0.217742 6 Cl pz + 26 -0.165017 6 Cl s 14 -0.160421 2 F pz - Vector 14 Occ=2.000000D+00 E=-4.061550D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-4.849257D-01 + MO Center= -1.8D-01, 3.4D-01, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.498399 6 Cl pz 37 0.487225 6 Cl pz - 31 0.257162 6 Cl px 35 0.251485 6 Cl px - 29 -0.234674 6 Cl pz + 20 0.761316 3 H s 31 0.544412 6 Cl px + 3 -0.457544 1 C px 7 -0.403565 1 C px + 35 0.384962 6 Cl px 4 -0.374482 1 C py + 15 0.373059 2 F s 33 -0.373141 6 Cl pz + 24 -0.353886 5 H s 5 0.310817 1 C pz - Vector 15 Occ=2.000000D+00 E=-4.048524D-01 - MO Center= 3.5D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 + Vector 16 Occ=2.000000D+00 E=-4.069753D-01 + MO Center= -3.5D-01, 5.0D-01, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.502157 6 Cl px 35 0.490856 6 Cl px - 33 -0.270768 6 Cl pz 37 -0.264637 6 Cl pz - 27 -0.236249 6 Cl px + 34 1.076097 6 Cl s 24 -0.708542 5 H s + 6 -0.632301 1 C s 3 -0.622863 1 C px + 7 -0.568052 1 C px 36 0.435178 6 Cl py + 5 -0.391451 1 C pz 9 -0.368768 1 C pz + 33 0.339659 6 Cl pz 23 -0.289144 5 H s - Vector 16 Occ=2.000000D+00 E=-3.752100D-01 - MO Center= 6.3D-02, 2.8D+00, 7.5D-01, r^2= 4.9D-01 + Vector 17 Occ=2.000000D+00 E=-2.444212D-01 + MO Center= -4.7D-02, 1.6D-01, -3.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.548854 2 F px 12 0.439837 2 F px - 18 -0.318390 2 F pz 14 -0.255148 2 F pz + 6 1.182071 1 C s 15 -1.120152 2 F s + 34 -0.976844 6 Cl s 36 0.574487 6 Cl py + 22 -0.568632 4 H s 32 0.514737 6 Cl py + 8 -0.507892 1 C py 24 0.420563 5 H s + 17 0.363044 2 F py 23 0.317502 5 H s - Vector 17 Occ=2.000000D+00 E=-3.705263D-01 - MO Center= 7.0D-02, 2.7D+00, 7.4D-01, r^2= 8.8D-01 + Vector 18 Occ=2.000000D+00 E=-6.807658D-02 + MO Center= 4.2D-01, 6.3D-01, -6.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.496987 2 F pz 14 0.396753 2 F pz - 16 0.316589 2 F px 12 0.254202 2 F px - 20 0.233103 3 H s 17 -0.195857 2 F py - 6 -0.178798 1 C s 13 -0.166407 2 F py + 20 -2.474600 3 H s 6 2.314537 1 C s + 34 1.480015 6 Cl s 22 -1.433547 4 H s + 24 -1.033593 5 H s 15 0.602601 2 F s + 37 0.504847 6 Cl pz 7 0.472208 1 C px + 9 -0.403001 1 C pz 35 -0.360720 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.412218D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.0D+00 + Vector 19 Occ=0.000000D+00 E= 2.742311D-01 + MO Center= -1.0D+00, 3.9D-01, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.534759 2 F py 13 0.429789 2 F py - 36 -0.250810 6 Cl py 6 0.219471 1 C s - 32 -0.214786 6 Cl py 18 0.198255 2 F pz - 9 0.157172 1 C pz 14 0.156408 2 F pz + 24 -2.961962 5 H s 6 2.706699 1 C s + 20 -2.105967 3 H s 9 1.378936 1 C pz + 34 1.022357 6 Cl s 36 0.877847 6 Cl py + 35 -0.819168 6 Cl px 37 0.751906 6 Cl pz + 22 0.716836 4 H s 7 0.537807 1 C px - Vector 19 Occ=0.000000D+00 E= 1.201191D-01 - MO Center= -9.8D-02, 4.2D-01, -1.1D-01, r^2= 2.3D+00 + Vector 20 Occ=0.000000D+00 E= 3.718756D-01 + MO Center= 2.8D-01, 8.6D-01, -6.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.743470 1 C py 36 0.416004 6 Cl py - 4 0.406024 1 C py 32 0.236143 6 Cl py - 6 -0.190485 1 C s 7 -0.180993 1 C px - 34 0.167893 6 Cl s + 20 7.703811 3 H s 34 -3.917218 6 Cl s + 6 -2.139833 1 C s 36 -2.093495 6 Cl py + 9 -1.566583 1 C pz 22 -1.146336 4 H s + 35 -0.751453 6 Cl px 17 -0.361765 2 F py + 16 -0.262655 2 F px 7 0.219786 1 C px - Vector 20 Occ=0.000000D+00 E= 3.031256D-01 - MO Center= -4.1D-01, 5.8D-01, -6.8D-01, r^2= 3.0D+00 + Vector 21 Occ=0.000000D+00 E= 4.329517D-01 + MO Center= -2.6D-01, 2.7D-01, 3.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.099534 1 C s 22 -1.384884 4 H s - 24 -1.326656 5 H s 9 -0.547459 1 C pz - 20 -0.314284 3 H s 7 -0.266709 1 C px - 1 -0.150912 1 C s + 34 14.210396 6 Cl s 6 -6.437460 1 C s + 20 -5.692698 3 H s 36 3.750444 6 Cl py + 24 -3.374800 5 H s 37 -3.014667 6 Cl pz + 8 2.768326 1 C py 35 -1.525154 6 Cl px + 9 0.970862 1 C pz 15 -0.727221 2 F s - Vector 21 Occ=0.000000D+00 E= 3.495567D-01 - MO Center= -4.8D-01, 5.8D-01, -6.7D-01, r^2= 2.7D+00 + Vector 22 Occ=0.000000D+00 E= 4.721009D-01 + MO Center= -1.6D-01, -1.2D-01, -2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.579753 5 H s 22 1.532271 4 H s - 7 -1.261798 1 C px 9 0.724160 1 C pz - 3 -0.256826 1 C px 8 -0.168303 1 C py + 34 12.942778 6 Cl s 6 -10.533638 1 C s + 36 4.011424 6 Cl py 24 -3.114406 5 H s + 35 -2.782752 6 Cl px 9 -1.642334 1 C pz + 37 -1.286084 6 Cl pz 20 -0.981084 3 H s + 7 -0.674894 1 C px 8 0.520950 1 C py - Vector 22 Occ=0.000000D+00 E= 4.427925D-01 - MO Center= 2.4D-01, 1.2D+00, 6.4D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 5.535858D-01 + MO Center= -7.4D-02, 4.6D-01, -3.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.457369 3 H s 9 -1.246342 1 C pz - 6 -1.085102 1 C s 8 -0.680124 1 C py - 7 -0.644265 1 C px 24 -0.472925 5 H s - 22 -0.442170 4 H s 15 -0.304129 2 F s - 17 0.270535 2 F py 5 -0.193064 1 C pz + 34 6.628613 6 Cl s 6 -4.806661 1 C s + 36 2.729646 6 Cl py 20 -2.513396 3 H s + 22 -2.226786 4 H s 37 -1.674122 6 Cl pz + 24 1.510744 5 H s 9 -1.435701 1 C pz + 7 1.359210 1 C px 15 1.061318 2 F s - Vector 23 Occ=0.000000D+00 E= 7.344056D-01 - MO Center= 4.5D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 + Vector 24 Occ=0.000000D+00 E= 6.439144D-01 + MO Center= -3.6D-01, 4.7D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.724438 6 Cl s 34 -1.626193 6 Cl s - 26 -0.402848 6 Cl s 32 -0.392838 6 Cl py - 36 0.324424 6 Cl py 6 -0.218923 1 C s + 34 16.724026 6 Cl s 6 -9.762617 1 C s + 20 -7.631113 3 H s 36 4.932524 6 Cl py + 8 3.069938 1 C py 9 -2.504294 1 C pz + 22 -1.622203 4 H s 37 -1.293999 6 Cl pz + 7 0.875355 1 C px 35 -0.847384 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.167591D-01 - MO Center= 2.2D-01, -9.4D-01, 1.7D-01, r^2= 2.7D+00 + Vector 25 Occ=0.000000D+00 E= 7.142782D-01 + MO Center= -5.3D-02, 3.0D-01, 6.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.932889 6 Cl pz 37 -0.821728 6 Cl pz - 9 -0.577355 1 C pz 32 0.384380 6 Cl py - 31 0.380255 6 Cl px 36 -0.361189 6 Cl py - 35 -0.331646 6 Cl px 19 0.309773 3 H s - 5 0.279604 1 C pz 8 -0.273766 1 C py + 34 7.010392 6 Cl s 6 -4.820845 1 C s + 36 2.128272 6 Cl py 7 -2.048768 1 C px + 24 -1.844862 5 H s 9 -0.969925 1 C pz + 20 -0.896243 3 H s 35 0.888033 6 Cl px + 3 0.788044 1 C px 31 -0.790726 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.242576D-01 - MO Center= 2.8D-01, -9.7D-01, 2.2D-01, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 8.714645D-01 + MO Center= -1.5D-01, 1.6D-01, -2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.980305 6 Cl px 35 -0.877785 6 Cl px - 7 -0.544573 1 C px 33 -0.464579 6 Cl pz - 37 0.418366 6 Cl pz 27 -0.285647 6 Cl px - 3 0.260183 1 C px 23 -0.258675 5 H s - 9 0.254507 1 C pz 21 0.246415 4 H s + 34 17.989864 6 Cl s 6 -9.168831 1 C s + 20 -7.189600 3 H s 36 3.916057 6 Cl py + 8 2.518856 1 C py 22 -2.206530 4 H s + 37 -2.197585 6 Cl pz 9 -1.963760 1 C pz + 35 -1.498970 6 Cl px 7 1.280690 1 C px - Vector 26 Occ=0.000000D+00 E= 9.064221D-01 - MO Center= 1.4D-01, -7.2D-01, 6.9D-02, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 9.464683D-01 + MO Center= -3.6D-01, 4.0D-01, -9.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.216098 6 Cl py 32 -1.000868 6 Cl py - 34 0.807202 6 Cl s 30 -0.645662 6 Cl s - 8 0.635477 1 C py 35 -0.346875 6 Cl px - 9 -0.295564 1 C pz 31 0.295174 6 Cl px - 21 -0.290296 4 H s 37 -0.291475 6 Cl pz + 34 15.629718 6 Cl s 20 -9.011665 3 H s + 24 -5.951943 5 H s 36 3.987565 6 Cl py + 9 3.693338 1 C pz 8 2.246642 1 C py + 30 -2.144958 6 Cl s 6 -2.131883 1 C s + 35 -2.023600 6 Cl px 22 1.637518 4 H s - Vector 27 Occ=0.000000D+00 E= 9.427433D-01 - MO Center= 1.1D-02, 2.9D-01, 2.4D-02, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 1.128453D+00 + MO Center= -4.6D-01, 6.6D-01, -1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.247249 1 C px 3 -0.634676 1 C px - 35 -0.614149 6 Cl px 9 -0.592941 1 C pz - 31 0.514759 6 Cl px 23 0.450124 5 H s - 21 -0.405426 4 H s 37 0.306983 6 Cl pz - 5 0.302709 1 C pz 33 -0.259114 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.526110D-01 - MO Center= -1.3D-01, 6.8D-02, -1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.273312 1 C pz 5 -0.661271 1 C pz - 37 -0.663940 6 Cl pz 7 0.567507 1 C px - 33 0.561674 6 Cl pz 8 0.433600 1 C py - 19 -0.431091 3 H s 3 -0.315977 1 C px - 35 -0.307042 6 Cl px 20 -0.261713 3 H s + 6 2.634652 1 C s 34 -1.815354 6 Cl s + 37 1.292485 6 Cl pz 30 -1.171818 6 Cl s + 23 1.158522 5 H s 9 -0.975140 1 C pz + 31 0.872274 6 Cl px 15 0.812826 2 F s + 32 -0.771318 6 Cl py 7 0.576438 1 C px center of mass -------------- - x = 0.29913082 y = 0.38896077 z = 0.59484944 + x = -0.41854683 y = 0.88970189 z = -0.05680459 moments of inertia (a.u.) ------------------ - 865.529760737749 68.078559609361 -6.861811700873 - 68.078559609361 52.540020340865 -67.591568420792 - -6.861811700873 -67.591568420792 849.485014230920 + 44.397223750205 11.203688482390 3.360621233380 + 11.203688482390 19.708001418953 -2.800420242584 + 3.360621233380 -2.800420242584 38.747327860964 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 + 1 C 6 4.57 2.04 0.69 3.88 -1.40 -0.64 + 2 F 9 7.52 1.99 0.61 3.46 0.98 0.47 + 3 H 1 2.37 1.18 1.19 + 4 H 1 2.47 0.37 2.10 + 5 H 1 1.52 0.92 0.60 + 6 Cl 17 17.55 2.00 1.96 5.94 1.14 3.19 1.58 1.74 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -64309,19 +59985,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.840873 0.000000 9.269693 - 1 0 1 0 -1.649693 0.000000 14.291578 - 1 0 0 1 -1.867543 0.000000 18.776505 + 1 1 0 0 -2.048225 0.000000 -14.407114 + 1 0 1 0 0.181033 0.000000 31.227955 + 1 0 0 1 2.788600 0.000000 -2.905044 - 2 2 0 0 -19.591623 0.000000 14.911716 - 2 1 1 0 0.680577 0.000000 -29.642624 - 2 1 0 1 -0.437280 0.000000 9.375896 - 2 0 2 0 -47.955729 0.000000 406.608765 - 2 0 1 1 -5.397871 0.000000 38.363398 - 2 0 0 2 -21.241736 0.000000 31.185360 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -22.180740 0.000000 10.689098 + 2 1 1 0 -2.707233 0.000000 -18.009746 + 2 1 0 1 3.192920 0.000000 -1.675571 + 2 0 2 0 -19.659469 0.000000 43.234803 + 2 0 1 1 2.616698 0.000000 -1.362778 + 2 0 0 2 -27.816954 0.000000 8.702028 NWChem Gradients Module ----------------------- @@ -64338,42 +60011,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.366490 1.350371 -0.403215 -0.010116 0.055729 -0.017759 - 2 F 0.121092 5.373447 1.432088 0.001527 0.003133 0.004395 - 3 H 0.385269 2.285406 1.108513 -0.014676 -0.025327 -0.032514 - 4 H 0.616630 1.299788 -2.154411 -0.001012 -0.007633 0.006133 - 5 H -2.322442 0.903996 -0.462787 0.022053 -0.014801 0.037016 - 6 Cl 0.688197 -2.744756 0.577393 0.002223 -0.011100 0.002730 + 1 C -0.542205 1.138432 -0.733921 3.623839 -6.826212 15.920583 + 2 F -0.772216 1.843274 0.304024 4.396266 -10.470220 -6.418923 + 3 H 0.082463 1.436139 0.147622 -4.086770 -2.484645 -0.925940 + 4 H 0.607465 0.952058 -2.112327 -0.182578 -0.165058 0.385167 + 5 H -1.594405 0.814381 0.384306 2.428609 0.798139 -0.728241 + 6 Cl -0.194086 0.270901 0.020157 -6.179367 19.147995 -8.232645 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63488947308622 - neb: running bead 7 + string: finished bead 5 energy= -579.004802 + string: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57253827 0.96213188 -0.82522549 2.000 + 2 0.14358713 1.26039154 1.04960341 1.720 + 3 -0.17040318 1.59056587 -0.02818592 1.300 + 4 0.60748661 0.95258652 -2.11196834 1.300 + 5 -1.59195348 0.98428832 0.41041185 1.300 + 6 -0.51566052 -0.02972009 -0.18457154 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 17, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 6, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 77 + molecular surface = 65.318 angstrom**2 + molecular volume = 41.524 angstrom**3 + G(cav/disp) = 1.187 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -64382,31 +60080,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38330006 1.18209987 -0.46744516 2.000 - 2 0.28882947 5.45532899 1.74258226 1.720 - 3 0.27152432 2.38670890 0.94408555 1.300 - 4 0.57618082 1.18735426 -2.24217516 1.300 - 5 -2.36098070 0.80054176 -0.56912291 1.300 - 6 0.73000266 -2.54378234 0.68965638 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 177 ) 177 - 2 ( 28, 464 ) 464 - 3 ( 5, 25 ) 25 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 461 ) 461 - number of -cosmo- surface points = 110 - molecular surface = 90.011 angstrom**2 - molecular volume = 55.532 angstrom**3 - G(cav/disp) = 1.310 kcal/mol ...... end of -cosmo- initialization ...... @@ -64442,7 +60115,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 144.1s + Forming initial guess at 149.9s Loading old vectors from job with title : @@ -64450,7 +60123,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 144.1s + Starting SCF solution at 149.9s @@ -64464,285 +60137,298 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.881D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6425156902 1.23D-03 4.85D-04 141.4 - 2 -595.6425154963 3.00D-05 2.22D-05 141.5 - 3 -595.6425155527 1.99D-06 1.57D-06 141.6 - 4 -595.6425154471 5.71D-07 2.23D-07 141.6 + 1 -582.7633544572 4.02D+00 1.38D+00 149.9 + 2 -583.1402413605 1.04D+00 3.26D-01 150.0 + 3 -583.2092904531 6.04D-01 2.94D-01 150.1 + 4 -583.2234587411 3.15D-01 1.69D-01 150.2 + 5 -583.2270437613 1.19D-01 7.11D-02 150.3 + 6 -583.2276227763 1.39D-02 1.00D-02 150.4 + 7 -583.2277726942 8.55D-03 4.68D-03 150.6 + 8 -583.2278200782 7.53D-04 2.06D-04 150.8 + 9 -583.2278201611 1.10D-04 3.46D-05 151.1 + 10 -583.2278201651 2.68D-05 1.25D-05 151.3 + 11 -583.2278201647 1.13D-05 5.65D-06 151.5 + 12 -583.2278201643 2.06D-06 7.70D-07 151.8 + 13 -583.2278201645 7.03D-07 3.90D-07 151.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6425154471 - (electrostatic) solvation energy = 595.6425154471 (******** kcal/mol) + sol phase energy = -583.2278201645 + (electrostatic) solvation energy = 583.2278201645 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.642515447093 - One-electron energy = -1003.198242710639 - Two-electron energy = 319.549040970845 - Nuclear repulsion energy = 81.597086856479 - COSMO energy = 6.409599436222 + Total SCF energy = -583.227820164457 + One-electron energy = -1296.238938555036 + Two-electron energy = 454.487574912591 + Nuclear repulsion energy = 250.484505762742 + COSMO energy = 8.039037715246 - Time for solution = 0.4s + Time for solution = 2.1s Final eigenvalues ----------------- 1 - 1 -104.0549 - 2 -25.8213 - 3 -11.2269 - 4 -10.4454 - 5 -7.9089 - 6 -7.9066 - 7 -7.9065 - 8 -1.2490 - 9 -1.0469 - 10 -0.9216 - 11 -0.6177 - 12 -0.6089 - 13 -0.4505 - 14 -0.4217 - 15 -0.4199 - 16 -0.3562 - 17 -0.3544 - 18 -0.3329 - 19 0.1332 - 20 0.3055 - 21 0.3480 - 22 0.4806 - 23 0.7315 - 24 0.8105 - 25 0.8168 - 26 0.8845 - 27 0.9467 - 28 0.9596 + 1 -104.8948 + 2 -26.4369 + 3 -12.5687 + 4 -11.3473 + 5 -8.8912 + 6 -8.8680 + 7 -8.8318 + 8 -3.0084 + 9 -1.7016 + 10 -1.6317 + 11 -1.3940 + 12 -1.2271 + 13 -0.9724 + 14 -0.6555 + 15 -0.5378 + 16 -0.3072 + 17 -0.2707 + 18 -0.0868 + 19 0.2729 + 20 0.3234 + 21 0.4729 + 22 0.5064 + 23 0.5506 + 24 0.6904 + 25 0.7505 + 26 0.7985 + 27 0.8799 + 28 0.9117 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.248964D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 + Vector 9 Occ=2.000000D+00 E=-1.701601D+00 + MO Center= -3.4D-01, 4.6D-01, 5.8D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.822432 2 F s 10 -0.252342 2 F s - 11 0.229653 2 F s + 34 -0.476642 6 Cl s 6 0.452670 1 C s + 3 0.393492 1 C px 23 -0.300266 5 H s + 31 0.278445 6 Cl px 30 -0.222405 6 Cl s + 12 0.219358 2 F px 27 -0.211125 6 Cl px + 16 0.194719 2 F px 9 0.186245 1 C pz - Vector 9 Occ=2.000000D+00 E=-1.046899D+00 - MO Center= 2.2D-01, -8.2D-01, 1.9D-01, r^2= 1.5D+00 + Vector 10 Occ=2.000000D+00 E=-1.631730D+00 + MO Center= 4.3D-03, 4.5D-01, 3.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.498911 6 Cl s 34 0.430574 6 Cl s - 26 -0.401466 6 Cl s 6 0.313846 1 C s + 15 0.482718 2 F s 19 -0.394561 3 H s + 13 -0.341094 2 F py 17 -0.259753 2 F py + 5 -0.253141 1 C pz 30 0.246339 6 Cl s + 14 0.173011 2 F pz - Vector 10 Occ=2.000000D+00 E=-9.215758D-01 - MO Center= -8.0D-02, 1.7D-01, -1.3D-01, r^2= 2.1D+00 + Vector 11 Occ=2.000000D+00 E=-1.393953D+00 + MO Center= -1.5D-01, 3.1D-01, -1.4D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.570256 1 C s 34 -0.328032 6 Cl s - 30 -0.287357 6 Cl s 26 0.241943 6 Cl s - 2 0.194915 1 C s 1 -0.186650 1 C s + 15 0.583450 2 F s 30 -0.434103 6 Cl s + 26 0.398516 6 Cl s 6 -0.363679 1 C s + 1 0.210556 1 C s 34 -0.208276 6 Cl s + 20 0.196017 3 H s 2 -0.177963 1 C s + 4 0.172432 1 C py - Vector 11 Occ=2.000000D+00 E=-6.177014D-01 - MO Center= -1.4D-01, 8.2D-01, -4.4D-02, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-1.227052D+00 + MO Center= -4.1D-02, 6.2D-01, 2.3D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.308973 1 C pz 9 0.256473 1 C pz - 19 0.244522 3 H s 4 0.187337 1 C py - 3 0.181324 1 C px 8 0.150855 1 C py + 34 0.468129 6 Cl s 15 0.452685 2 F s + 13 0.327133 2 F py 33 -0.308915 6 Cl pz + 5 -0.254762 1 C pz 14 0.223306 2 F pz + 17 0.210039 2 F py 32 -0.193838 6 Cl py + 29 0.165998 6 Cl pz 36 0.157768 6 Cl py - Vector 12 Occ=2.000000D+00 E=-6.088571D-01 - MO Center= -2.8D-01, 5.3D-01, -4.5D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-9.723954D-01 + MO Center= -1.2D-02, 5.9D-01, 2.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.331301 1 C px 7 0.253174 1 C px - 21 0.233381 4 H s 23 -0.217157 5 H s - 5 -0.215647 1 C pz 22 0.170861 4 H s - 9 -0.166755 1 C pz 24 -0.160366 5 H s + 16 0.536674 2 F px 12 0.498062 2 F px + 3 -0.410663 1 C px 34 0.310097 6 Cl s + 6 -0.199419 1 C s 5 0.179973 1 C pz + 31 -0.157941 6 Cl px - Vector 13 Occ=2.000000D+00 E=-4.504868D-01 - MO Center= 2.5D-01, -7.9D-01, 2.5D-01, r^2= 2.5D+00 + Vector 14 Occ=2.000000D+00 E=-6.555390D-01 + MO Center= -2.4D-01, -5.2D-02, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.473809 6 Cl py 36 0.418185 6 Cl py - 28 -0.224745 6 Cl py 8 -0.184316 1 C py - 4 -0.155999 1 C py + 34 0.594417 6 Cl s 32 -0.477775 6 Cl py + 6 -0.397884 1 C s 30 0.311674 6 Cl s + 17 0.251030 2 F py 13 0.227228 2 F py + 36 -0.206113 6 Cl py 28 0.193807 6 Cl py + 26 -0.189708 6 Cl s - Vector 14 Occ=2.000000D+00 E=-4.216856D-01 - MO Center= 3.7D-01, -1.2D+00, 3.7D-01, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-5.377913D-01 + MO Center= -2.0D-01, 4.4D-01, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.487514 6 Cl pz 37 0.460774 6 Cl pz - 31 0.267977 6 Cl px 35 0.253470 6 Cl px - 29 -0.227869 6 Cl pz 32 0.156703 6 Cl py + 6 0.811768 1 C s 15 -0.747851 2 F s + 4 0.531674 1 C py 20 -0.470158 3 H s + 18 0.394683 2 F pz 14 0.316384 2 F pz + 3 0.309606 1 C px 9 0.303922 1 C pz + 33 0.299698 6 Cl pz 8 0.268905 1 C py - Vector 15 Occ=2.000000D+00 E=-4.198724D-01 - MO Center= 3.6D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 + Vector 16 Occ=2.000000D+00 E=-3.072381D-01 + MO Center= -4.1D-01, 5.2D-01, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.499232 6 Cl px 35 0.472300 6 Cl px - 33 -0.292384 6 Cl pz 37 -0.276423 6 Cl pz - 27 -0.233114 6 Cl px + 20 1.215974 3 H s 34 -0.674443 6 Cl s + 36 -0.614137 6 Cl py 24 -0.602501 5 H s + 7 -0.529697 1 C px 9 -0.421716 1 C pz + 15 0.420867 2 F s 23 -0.420210 5 H s + 32 -0.376753 6 Cl py 3 -0.358982 1 C px - Vector 16 Occ=2.000000D+00 E=-3.561859D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 + Vector 17 Occ=2.000000D+00 E=-2.707392D-01 + MO Center= -2.5D-01, -3.4D-02, -9.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.563903 2 F px 12 0.448442 2 F px - 18 -0.300679 2 F pz 14 -0.239288 2 F pz + 35 1.039828 6 Cl px 7 -0.665198 1 C px + 34 -0.632386 6 Cl s 31 0.615374 6 Cl px + 6 0.533298 1 C s 3 -0.454892 1 C px + 36 -0.397067 6 Cl py 33 -0.333890 6 Cl pz + 37 -0.334126 6 Cl pz 5 0.327319 1 C pz - Vector 17 Occ=2.000000D+00 E=-3.543514D-01 - MO Center= 1.5D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 + Vector 18 Occ=2.000000D+00 E=-8.681223D-02 + MO Center= 4.9D-01, 3.7D-01, -9.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.530136 2 F pz 14 0.419087 2 F pz - 16 0.305838 2 F px 12 0.242780 2 F px - 17 -0.180231 2 F py 13 -0.150792 2 F py + 6 2.695162 1 C s 22 -1.655196 4 H s + 34 -1.366309 6 Cl s 7 0.648001 1 C px + 35 -0.532879 6 Cl px 18 0.346101 2 F pz + 36 -0.345115 6 Cl py 3 0.296936 1 C px + 33 -0.250185 6 Cl pz 9 -0.222356 1 C pz - Vector 18 Occ=2.000000D+00 E=-3.328776D-01 - MO Center= 1.5D-01, 2.5D+00, 8.2D-01, r^2= 1.7D+00 + Vector 19 Occ=0.000000D+00 E= 2.729469D-01 + MO Center= -4.8D-01, 3.7D-01, -3.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.552839 2 F py 13 0.449859 2 F py - 6 0.296067 1 C s 20 -0.264307 3 H s - 9 0.194555 1 C pz 18 0.188965 2 F pz - 14 0.152811 2 F pz 36 -0.150237 6 Cl py + 24 2.113345 5 H s 34 -1.736254 6 Cl s + 9 -1.295810 1 C pz 22 -1.104525 4 H s + 20 0.800773 3 H s 37 0.790834 6 Cl pz + 35 0.758772 6 Cl px 5 -0.477962 1 C pz + 18 -0.416547 2 F pz 6 0.404614 1 C s - Vector 19 Occ=0.000000D+00 E= 1.331587D-01 - MO Center= -5.0D-02, 1.3D-01, -8.5D-02, r^2= 2.4D+00 + Vector 20 Occ=0.000000D+00 E= 3.233723D-01 + MO Center= -9.4D-01, 1.2D-01, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.780367 1 C py 36 0.536726 6 Cl py - 6 -0.403463 1 C s 4 0.364705 1 C py - 34 0.276024 6 Cl s 32 0.265509 6 Cl py - 7 -0.215502 1 C px 9 -0.202339 1 C pz - 37 -0.162671 6 Cl pz 35 -0.157058 6 Cl px + 6 6.758903 1 C s 34 -4.579639 6 Cl s + 37 1.979038 6 Cl pz 24 -1.955794 5 H s + 8 -1.270156 1 C py 9 0.934457 1 C pz + 36 -0.774613 6 Cl py 20 -0.443303 3 H s + 15 -0.419130 2 F s 22 0.364430 4 H s - Vector 20 Occ=0.000000D+00 E= 3.054781D-01 - MO Center= -4.8D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00 + Vector 21 Occ=0.000000D+00 E= 4.728792D-01 + MO Center= 1.1D-01, 8.7D-01, 1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.043992 1 C s 24 -1.384521 5 H s - 22 -1.357361 4 H s 9 -0.619706 1 C pz - 7 -0.357719 1 C px 20 -0.219247 3 H s + 6 7.000453 1 C s 34 -5.502687 6 Cl s + 20 -3.821677 3 H s 24 2.423610 5 H s + 36 -2.226615 6 Cl py 37 0.965280 6 Cl pz + 15 0.901147 2 F s 35 0.609867 6 Cl px + 30 -0.527925 6 Cl s 9 0.454173 1 C pz - Vector 21 Occ=0.000000D+00 E= 3.479812D-01 - MO Center= -4.5D-01, 5.2D-01, -7.4D-01, r^2= 2.7D+00 + Vector 22 Occ=0.000000D+00 E= 5.064311D-01 + MO Center= -3.3D-01, 7.2D-02, 5.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.551498 4 H s 24 -1.525337 5 H s - 7 -1.255895 1 C px 9 0.728851 1 C pz - 3 -0.251298 1 C px 8 -0.162855 1 C py + 34 18.076231 6 Cl s 6 -9.332243 1 C s + 20 -7.159731 3 H s 36 6.295378 6 Cl py + 8 3.533679 1 C py 24 -2.986872 5 H s + 37 -2.199299 6 Cl pz 22 -0.785350 4 H s + 35 -0.552092 6 Cl px 17 0.468163 2 F py - Vector 22 Occ=0.000000D+00 E= 4.806088D-01 - MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 5.506328D-01 + MO Center= -2.0D-01, 2.4D-01, 1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.418755 3 H s 6 -1.138771 1 C s - 9 -1.139305 1 C pz 8 -0.846003 1 C py - 7 -0.550327 1 C px 24 -0.385002 5 H s - 22 -0.364172 4 H s 15 -0.348267 2 F s - 17 0.327069 2 F py 5 -0.187485 1 C pz + 6 6.828833 1 C s 34 -5.884478 6 Cl s + 20 -2.608906 3 H s 9 2.244002 1 C pz + 36 -1.878302 6 Cl py 24 1.526894 5 H s + 7 1.177272 1 C px 37 -0.893879 6 Cl pz + 15 0.629542 2 F s 32 -0.461484 6 Cl py - Vector 23 Occ=0.000000D+00 E= 7.315452D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 + Vector 24 Occ=0.000000D+00 E= 6.903931D-01 + MO Center= 3.2D-01, 7.3D-02, -6.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.705610 6 Cl s 34 -1.647888 6 Cl s - 32 -0.434938 6 Cl py 26 -0.391653 6 Cl s - 36 0.325634 6 Cl py 6 -0.198623 1 C s - 8 -0.158695 1 C py + 34 7.064439 6 Cl s 6 -4.434553 1 C s + 22 -2.625686 4 H s 36 1.503078 6 Cl py + 7 1.492050 1 C px 37 -1.458554 6 Cl pz + 9 -1.361467 1 C pz 8 1.047211 1 C py + 20 -0.907383 3 H s 30 -0.852897 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.104707D-01 - MO Center= 2.8D-01, -9.7D-01, 2.7D-01, r^2= 2.5D+00 + Vector 25 Occ=0.000000D+00 E= 7.505240D-01 + MO Center= -3.6D-01, 3.8D-01, -1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.919257 6 Cl pz 37 -0.811457 6 Cl pz - 32 0.490674 6 Cl py 36 -0.480853 6 Cl py - 31 0.400439 6 Cl px 9 -0.394805 1 C pz - 35 -0.347033 6 Cl px 8 -0.286186 1 C py - 19 0.283978 3 H s 29 -0.267547 6 Cl pz + 9 1.157552 1 C pz 20 -1.155371 3 H s + 30 -1.031797 6 Cl s 36 0.898924 6 Cl py + 7 0.857871 1 C px 6 0.840250 1 C s + 33 -0.816089 6 Cl pz 22 0.678486 4 H s + 8 -0.588804 1 C py 32 -0.564469 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.168211D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 + Vector 26 Occ=0.000000D+00 E= 7.985332D-01 + MO Center= -4.3D-01, 4.3D-01, -4.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.997391 6 Cl px 35 -0.902429 6 Cl px - 33 -0.512838 6 Cl pz 37 0.466559 6 Cl pz - 7 -0.405718 1 C px 27 -0.289337 6 Cl px - 23 -0.228767 5 H s 21 0.223211 4 H s - 3 0.216322 1 C px 9 0.209547 1 C pz + 34 12.370405 6 Cl s 20 -5.530306 3 H s + 6 -4.917292 1 C s 8 4.347714 1 C py + 24 -3.132714 5 H s 36 2.403937 6 Cl py + 9 1.647961 1 C pz 37 -1.241623 6 Cl pz + 35 -1.058953 6 Cl px 33 -0.559879 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.845172D-01 - MO Center= 1.4D-01, -6.3D-01, 9.1D-02, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 8.798607D-01 + MO Center= -3.6D-01, 3.6D-02, -1.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.240754 6 Cl py 34 1.052289 6 Cl s - 32 -0.896979 6 Cl py 8 0.846656 1 C py - 30 -0.761290 6 Cl s 37 -0.485708 6 Cl pz - 35 -0.440295 6 Cl px 33 0.378635 6 Cl pz - 4 -0.337977 1 C py 31 0.336797 6 Cl px + 35 1.927850 6 Cl px 7 -1.734519 1 C px + 31 -1.180983 6 Cl px 6 -1.047047 1 C s + 22 0.904017 4 H s 24 0.812393 5 H s + 3 0.766707 1 C px 8 0.685497 1 C py + 20 -0.651502 3 H s 9 0.552971 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.467490D-01 - MO Center= -2.9D-02, 3.3D-01, -5.6D-03, r^2= 2.8D+00 + Vector 28 Occ=0.000000D+00 E= 9.116713D-01 + MO Center= -5.9D-01, 6.9D-01, -5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.249836 1 C px 9 -0.673324 1 C pz - 3 -0.639554 1 C px 35 -0.582338 6 Cl px - 23 0.458171 5 H s 21 -0.441942 4 H s - 31 0.437456 6 Cl px 5 0.346255 1 C pz - 37 0.321987 6 Cl pz 33 -0.244353 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.596194D-01 - MO Center= -1.5D-01, 1.3D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268387 1 C pz 5 -0.667265 1 C pz - 7 0.626634 1 C px 37 -0.586381 6 Cl pz - 8 0.545884 1 C py 33 0.441091 6 Cl pz - 19 -0.431146 3 H s 3 -0.342887 1 C px - 35 -0.282070 6 Cl px 21 0.275789 4 H s + 34 -6.800326 6 Cl s 6 6.534461 1 C s + 9 3.709596 1 C pz 24 -3.181904 5 H s + 7 -2.843448 1 C px 8 -2.847232 1 C py + 20 2.835804 3 H s 22 2.635864 4 H s + 30 -1.731666 6 Cl s 36 -1.620991 6 Cl py center of mass -------------- - x = 0.36077217 y = 0.48243317 z = 0.72084472 + x = -0.33828454 y = 0.55089682 z = 0.02667818 moments of inertia (a.u.) ------------------ - 847.587660083854 53.008181775220 -11.685997054622 - 53.008181775220 66.417286714125 -87.764171933020 - -11.685997054622 -87.764171933020 819.230561066654 + 59.732602390655 -8.951834988673 -10.537090826824 + -8.951834988673 43.593922155798 -13.117724576698 + -10.537090826824 -13.117724576698 33.506683788027 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.48 1.21 1.48 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 + 1 C 6 6.03 2.04 0.61 3.73 0.07 -0.42 + 2 F 9 8.70 1.99 0.51 3.06 1.36 1.78 + 3 H 1 0.88 0.86 0.02 + 4 H 1 2.55 0.38 2.17 + 5 H 1 0.99 0.88 0.10 + 6 Cl 17 16.85 2.00 1.96 5.93 1.10 3.06 0.88 1.92 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -64751,19 +60437,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.890898 0.000000 11.196435 - 1 0 1 0 -2.573331 0.000000 17.320865 - 1 0 0 1 -2.168994 0.000000 22.735515 + 1 1 0 0 -1.290946 0.000000 -12.064044 + 1 0 1 0 -0.158975 0.000000 20.138514 + 1 0 0 1 3.471553 0.000000 -0.372381 - 2 2 0 0 -19.615140 0.000000 16.671622 - 2 1 1 0 -0.402444 0.000000 -20.663993 - 2 1 0 1 -0.749968 0.000000 14.471611 - 2 0 2 0 -48.191243 0.000000 393.980833 - 2 0 1 1 -7.352839 0.000000 51.553522 - 2 0 0 2 -22.185229 0.000000 42.968555 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -21.689553 0.000000 9.605147 + 2 1 1 0 -0.579161 0.000000 -2.675122 + 2 1 0 1 3.766726 0.000000 3.877675 + 2 0 2 0 -20.991354 0.000000 24.272628 + 2 0 1 1 4.721562 0.000000 5.582899 + 2 0 0 2 -26.843768 0.000000 19.209764 NWChem Gradients Module ----------------------- @@ -64780,42 +60463,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.383300 1.182100 -0.467445 0.001564 0.049932 0.013836 - 2 F 0.288829 5.455329 1.742582 -0.001334 0.004616 -0.000584 - 3 H 0.271524 2.386709 0.944086 -0.007989 -0.031610 -0.023008 - 4 H 0.576181 1.187354 -2.242175 0.000138 -0.003858 0.004241 - 5 H -2.360981 0.800542 -0.569123 0.004549 -0.004268 0.002308 - 6 Cl 0.730003 -2.543782 0.689656 0.003073 -0.014811 0.003208 + 1 C -0.572538 0.962132 -0.825225 1.910417 -11.862603 11.450899 + 2 F 0.143587 1.260392 1.049603 -2.616844 -1.872342 -5.280303 + 3 H -0.170403 1.590566 -0.028186 -0.490978 -2.579551 0.267637 + 4 H 0.607487 0.952587 -2.111968 -0.228969 -0.150013 0.311461 + 5 H -1.591953 0.984288 0.410412 1.387025 -0.504495 -0.384702 + 6 Cl -0.515661 -0.029720 -0.184572 0.039349 16.969004 -6.364992 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64251544709327 - neb: running bead 8 + string: finished bead 6 energy= -583.227820 + string: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57859567 0.89172696 -0.80791282 2.000 + 2 0.67583016 1.79856552 1.75391148 1.720 + 3 -0.12714948 1.64671496 0.06154679 1.300 + 4 0.60655275 0.99901233 -2.21164806 1.300 + 5 -1.95431710 1.26123672 -0.02383582 1.300 + 6 -0.76699199 -0.64710921 -0.28393465 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 20, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 9, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 81 + molecular surface = 73.455 angstrom**2 + molecular volume = 45.873 angstrom**3 + G(cav/disp) = 1.227 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -64824,31 +60532,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41605879 1.07642356 -0.55208790 2.000 - 2 0.45733101 5.53439655 2.05625497 1.720 - 3 0.16029364 2.45259868 0.77795334 1.300 - 4 0.53424355 1.07205960 -2.33364159 1.300 - 5 -2.39340484 0.68523677 -0.67207246 1.300 - 6 0.77985195 -2.35246374 0.82117459 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 183 ) 183 - 2 ( 28, 481 ) 481 - 3 ( 3, 5 ) 5 - 4 ( 14, 161 ) 161 - 5 ( 14, 153 ) 153 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 106 - molecular surface = 90.113 angstrom**2 - molecular volume = 55.618 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -64884,7 +60567,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 144.9s + Forming initial guess at 152.1s Loading old vectors from job with title : @@ -64892,7 +60575,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 144.9s + Starting SCF solution at 152.1s @@ -64905,47 +60588,35 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.846D+04 #integrals = 1.755D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6492069957 8.73D-04 3.58D-04 142.2 - 2 -595.6492072443 1.54D-05 1.10D-05 142.3 - 3 -595.6492070417 4.30D-06 3.32D-06 142.4 - 4 -595.6492068447 1.32D-06 8.46D-07 142.5 - 5 -595.6492067864 8.71D-06 7.03D-06 143.3 - 6 -595.6492066876 1.88D-06 1.57D-06 143.3 - 7 -595.6492067704 8.15D-07 6.51D-07 143.4 + 1 -592.0282047976 1.48D+00 4.87D-01 152.2 + 2 -592.0817822403 2.13D-01 3.97D-02 152.2 + 3 -592.0854261730 1.53D-02 7.35D-03 152.3 + 4 -592.0854971937 1.81D-03 9.05D-04 152.5 + 5 -592.0854981286 3.49D-04 1.45D-04 152.7 + 6 -592.0854981569 6.67D-05 2.58D-05 153.0 + 7 -592.0854981589 1.27D-05 4.72D-06 153.2 + 8 -592.0854981606 2.39D-06 8.86D-07 153.3 + 9 -592.0854981521 4.68D-07 2.09D-07 153.5 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6492067704 - (electrostatic) solvation energy = 595.6492067704 (******** kcal/mol) + sol phase energy = -592.0854981521 + (electrostatic) solvation energy = 592.0854981521 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.649206770387 - One-electron energy = -1003.799259055956 - Two-electron energy = 319.778617650073 - Nuclear repulsion energy = 81.937570304691 - COSMO energy = 6.433864330805 + Total SCF energy = -592.085498152090 + One-electron energy = -1166.668738523245 + Two-electron energy = 399.433789055221 + Nuclear repulsion energy = 167.465301429861 + COSMO energy = 7.684149886073 Time for solution = 1.3s @@ -64954,1579 +60625,257 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -104.0671 - 2 -25.8149 - 3 -11.2222 - 4 -10.4585 - 5 -7.9222 - 6 -7.9193 - 7 -7.9193 - 8 -1.2413 - 9 -1.0658 - 10 -0.9174 - 11 -0.6107 - 12 -0.6064 - 13 -0.4668 - 14 -0.4294 - 15 -0.4275 - 16 -0.3505 - 17 -0.3500 - 18 -0.3316 - 19 0.1463 - 20 0.3074 - 21 0.3467 - 22 0.4819 - 23 0.7304 - 24 0.8091 - 25 0.8133 - 26 0.8725 - 27 0.9470 - 28 0.9623 + 1 -104.0835 + 2 -25.8554 + 3 -11.2645 + 4 -10.6007 + 5 -8.0849 + 6 -8.0265 + 7 -8.0235 + 8 -1.6406 + 9 -1.3618 + 10 -1.0293 + 11 -0.9392 + 12 -0.7742 + 13 -0.5712 + 14 -0.4560 + 15 -0.4364 + 16 -0.3746 + 17 -0.2439 + 18 -0.1342 + 19 0.3049 + 20 0.3135 + 21 0.4835 + 22 0.5728 + 23 0.6722 + 24 0.7551 + 25 0.8435 + 26 0.8932 + 27 0.9202 + 28 1.1975 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.241265D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 + Vector 9 Occ=2.000000D+00 E=-1.361824D+00 + MO Center= -3.7D-02, 5.7D-01, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.824770 2 F s 10 -0.252799 2 F s - 11 0.229840 2 F s + 15 0.632245 2 F s 26 0.285013 6 Cl s + 30 -0.270382 6 Cl s 6 -0.227297 1 C s + 4 0.200849 1 C py 10 -0.194053 2 F s + 11 0.174215 2 F s - Vector 9 Occ=2.000000D+00 E=-1.065848D+00 - MO Center= 2.4D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+00 + Vector 10 Occ=2.000000D+00 E=-1.029278D+00 + MO Center= -2.5D-01, 2.7D-01, -3.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.502682 6 Cl s 34 0.419865 6 Cl s - 26 -0.402225 6 Cl s 6 0.317757 1 C s + 5 -0.284041 1 C pz 3 0.258477 1 C px + 4 -0.240483 1 C py 31 0.214508 6 Cl px + 33 -0.206061 6 Cl pz 23 -0.197589 5 H s + 15 0.194666 2 F s 34 0.171707 6 Cl s + 30 0.166015 6 Cl s 26 -0.153257 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.174127D-01 - MO Center= -9.3D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+00 + Vector 11 Occ=2.000000D+00 E=-9.391926D-01 + MO Center= -1.1D-01, 5.1D-01, 7.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.580540 1 C s 34 -0.331437 6 Cl s - 30 -0.289086 6 Cl s 26 0.241247 6 Cl s - 2 0.188861 1 C s 1 -0.186105 1 C s + 6 0.525565 1 C s 15 -0.396751 2 F s + 3 0.348303 1 C px 34 -0.334334 6 Cl s + 31 0.262720 6 Cl px 20 -0.195149 3 H s + 5 0.192453 1 C pz 19 0.191478 3 H s - Vector 11 Occ=2.000000D+00 E=-6.107483D-01 - MO Center= -1.6D-01, 7.4D-01, -8.9D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-7.741787D-01 + MO Center= -2.4D-01, 2.1D-01, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.293272 1 C pz 9 0.249938 1 C pz - 19 0.241625 3 H s 4 0.211333 1 C py - 8 0.179983 1 C py 3 0.165794 1 C px + 34 0.729309 6 Cl s 6 -0.461046 1 C s + 30 0.283496 6 Cl s 33 0.271957 6 Cl pz + 5 0.237830 1 C pz 20 -0.238687 3 H s + 26 -0.232314 6 Cl s 9 0.163888 1 C pz + 21 -0.159055 4 H s - Vector 12 Occ=2.000000D+00 E=-6.064200D-01 - MO Center= -2.8D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.712233D-01 + MO Center= -4.0D-01, -2.6D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.327845 1 C px 7 0.257389 1 C px - 21 0.228546 4 H s 23 -0.213374 5 H s - 5 -0.209787 1 C pz 9 -0.166576 1 C pz - 22 0.167182 4 H s 24 -0.157794 5 H s + 34 0.562073 6 Cl s 32 -0.438153 6 Cl py + 4 0.387687 1 C py 6 -0.288619 1 C s + 28 0.270019 6 Cl py 36 -0.195053 6 Cl py + 30 0.188637 6 Cl s 8 0.159088 1 C py + 20 0.152413 3 H s - Vector 13 Occ=2.000000D+00 E=-4.668171D-01 - MO Center= 2.5D-01, -7.5D-01, 2.6D-01, r^2= 2.3D+00 + Vector 14 Occ=2.000000D+00 E=-4.560240D-01 + MO Center= 1.7D-01, 7.5D-01, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.455147 6 Cl py 36 0.378981 6 Cl py - 28 -0.215213 6 Cl py 8 -0.193463 1 C py - 4 -0.174417 1 C py + 17 0.338194 2 F py 18 -0.333438 2 F pz + 13 0.291400 2 F py 14 -0.282626 2 F pz + 20 0.254766 3 H s 22 -0.213274 4 H s + 37 -0.214097 6 Cl pz 4 -0.208161 1 C py + 33 -0.181715 6 Cl pz 34 -0.155837 6 Cl s - Vector 14 Occ=2.000000D+00 E=-4.293777D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.7D+00 + Vector 15 Occ=2.000000D+00 E=-4.364428D-01 + MO Center= 3.2D-01, 9.1D-01, 8.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.471967 6 Cl pz 37 0.437956 6 Cl pz - 31 0.252195 6 Cl px 35 0.234299 6 Cl px - 32 0.225345 6 Cl py 29 -0.219600 6 Cl pz - 36 0.209495 6 Cl py + 16 0.576663 2 F px 12 0.455595 2 F px + 34 0.298548 6 Cl s 20 -0.222688 3 H s + 17 -0.194667 2 F py 13 -0.165843 2 F py + 8 0.156662 1 C py - Vector 15 Occ=2.000000D+00 E=-4.275182D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 + Vector 16 Occ=2.000000D+00 E=-3.745762D-01 + MO Center= 2.1D-01, 7.7D-01, 6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.501125 6 Cl px 35 0.466061 6 Cl px - 33 -0.293998 6 Cl pz 37 -0.273063 6 Cl pz - 27 -0.232987 6 Cl px + 17 0.428525 2 F py 18 0.394550 2 F pz + 13 0.335810 2 F py 34 -0.335727 6 Cl s + 14 0.298477 2 F pz 33 0.233296 6 Cl pz + 16 0.220131 2 F px 20 0.216441 3 H s + 24 0.174988 5 H s 36 -0.172632 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.505488D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 + Vector 17 Occ=2.000000D+00 E=-2.439023D-01 + MO Center= -3.1D-01, -1.4D-01, -1.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.636219 2 F px 12 0.504948 2 F px + 35 0.648128 6 Cl px 37 -0.460811 6 Cl pz + 31 0.387993 6 Cl px 7 -0.376380 1 C px + 33 -0.329655 6 Cl pz 36 -0.285236 6 Cl py + 9 0.262561 1 C pz 32 -0.223192 6 Cl py + 22 -0.221916 4 H s 3 -0.193276 1 C px - Vector 17 Occ=2.000000D+00 E=-3.499717D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 + Vector 18 Occ=2.000000D+00 E=-1.341705D-01 + MO Center= -2.6D-01, 1.1D-01, 2.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.586524 2 F pz 14 0.464499 2 F pz - 17 -0.251117 2 F py 13 -0.202296 2 F py + 35 -0.667367 6 Cl px 6 0.631100 1 C s + 9 0.553160 1 C pz 37 -0.554001 6 Cl pz + 7 0.453977 1 C px 24 -0.439211 5 H s + 20 -0.434973 3 H s 18 0.354629 2 F pz + 5 0.305900 1 C pz 31 -0.285627 6 Cl px - Vector 18 Occ=2.000000D+00 E=-3.315842D-01 - MO Center= 2.2D-01, 2.6D+00, 9.8D-01, r^2= 1.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.048982D-01 + MO Center= 3.2D-01, 3.1D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.537883 2 F py 13 0.439338 2 F py - 20 -0.317913 3 H s 6 0.312885 1 C s - 18 0.228857 2 F pz 9 0.187719 1 C pz - 14 0.187407 2 F pz + 22 2.327202 4 H s 9 1.599199 1 C pz + 24 -1.084801 5 H s 7 -1.071438 1 C px + 6 -0.989728 1 C s 37 -0.680473 6 Cl pz + 34 0.486817 6 Cl s 20 -0.435584 3 H s + 35 0.288018 6 Cl px 8 0.240506 1 C py - Vector 19 Occ=0.000000D+00 E= 1.463388D-01 - MO Center= -2.1D-02, -4.3D-03, -6.5D-02, r^2= 2.5D+00 + Vector 20 Occ=0.000000D+00 E= 3.135253D-01 + MO Center= -1.3D+00, 5.9D-01, 9.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.782505 1 C py 36 0.605256 6 Cl py - 6 -0.571658 1 C s 34 0.365880 6 Cl s - 4 0.329759 1 C py 9 -0.279577 1 C pz - 32 0.270678 6 Cl py 7 -0.259998 1 C px - 37 -0.238218 6 Cl pz 35 -0.207359 6 Cl px + 6 2.679196 1 C s 24 -2.604613 5 H s + 7 -1.348843 1 C px 34 -1.039535 6 Cl s + 36 -0.527955 6 Cl py 37 0.477138 6 Cl pz + 20 0.361747 3 H s 9 0.358728 1 C pz + 22 0.234191 4 H s 3 -0.201988 1 C px - Vector 20 Occ=0.000000D+00 E= 3.074285D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 + Vector 21 Occ=0.000000D+00 E= 4.834995D-01 + MO Center= -5.4D-01, -6.3D-01, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.020209 1 C s 24 -1.396261 5 H s - 22 -1.354090 4 H s 9 -0.653683 1 C pz - 7 -0.385165 1 C px 20 -0.191412 3 H s - 30 0.164248 6 Cl s + 34 8.137687 6 Cl s 6 -7.390135 1 C s + 36 4.057029 6 Cl py 8 2.468417 1 C py + 24 -1.389728 5 H s 37 -1.276638 6 Cl pz + 9 -0.959788 1 C pz 22 -0.557612 4 H s + 35 0.404885 6 Cl px 20 0.278595 3 H s - Vector 21 Occ=0.000000D+00 E= 3.467252D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 + Vector 22 Occ=0.000000D+00 E= 5.728413D-01 + MO Center= -3.0D-02, 1.1D+00, -1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.553207 4 H s 24 -1.512574 5 H s - 7 -1.257820 1 C px 9 0.730239 1 C pz - 3 -0.247399 1 C px 8 -0.165606 1 C py + 20 5.017573 3 H s 6 -3.605588 1 C s + 9 -1.512531 1 C pz 34 -0.934457 6 Cl s + 36 -0.849158 6 Cl py 15 -0.742279 2 F s + 7 -0.718007 1 C px 8 -0.659112 1 C py + 37 0.541713 6 Cl pz 30 0.477799 6 Cl s - Vector 22 Occ=0.000000D+00 E= 4.818995D-01 - MO Center= 9.6D-02, 1.2D+00, 4.2D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 6.722410D-01 + MO Center= -4.7D-01, 2.0D-01, -5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.278810 3 H s 6 -1.064125 1 C s - 9 -1.033093 1 C pz 8 -0.905206 1 C py - 7 -0.471284 1 C px 24 -0.351140 5 H s - 22 -0.342491 4 H s 15 -0.308091 2 F s - 17 0.304503 2 F py 5 -0.183606 1 C pz + 20 1.441762 3 H s 15 -0.708971 2 F s + 8 -0.686859 1 C py 34 -0.634473 6 Cl s + 31 -0.563752 6 Cl px 6 -0.469353 1 C s + 7 0.447095 1 C px 9 0.413696 1 C pz + 36 0.409051 6 Cl py 33 -0.406800 6 Cl pz - Vector 23 Occ=0.000000D+00 E= 7.303695D-01 - MO Center= 5.2D-01, -1.5D+00, 5.6D-01, r^2= 2.0D+00 + Vector 24 Occ=0.000000D+00 E= 7.550733D-01 + MO Center= -2.5D-01, 2.3D-01, -3.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.694910 6 Cl s 34 -1.670115 6 Cl s - 32 -0.443749 6 Cl py 26 -0.384585 6 Cl s - 36 0.307301 6 Cl py 8 -0.196089 1 C py - 33 0.184910 6 Cl pz 6 -0.179446 1 C s - 31 0.160247 6 Cl px + 20 4.186913 3 H s 8 -3.008821 1 C py + 34 -1.859399 6 Cl s 30 -1.422727 6 Cl s + 9 -1.281444 1 C pz 7 -0.850454 1 C px + 36 -0.834884 6 Cl py 37 0.802435 6 Cl pz + 15 -0.589665 2 F s 6 -0.355348 1 C s - Vector 24 Occ=0.000000D+00 E= 8.090775D-01 - MO Center= 3.3D-01, -9.6D-01, 3.5D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 8.435424D-01 + MO Center= -6.6D-02, -2.6D-01, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.902894 6 Cl pz 37 -0.802028 6 Cl pz - 32 0.584230 6 Cl py 36 -0.574641 6 Cl py - 31 0.383261 6 Cl px 35 -0.332919 6 Cl px - 9 -0.290950 1 C pz 8 -0.273054 1 C py - 19 0.261384 3 H s 29 -0.261781 6 Cl pz + 34 4.951000 6 Cl s 8 2.706768 1 C py + 20 -2.427690 3 H s 6 -1.627175 1 C s + 37 -1.529694 6 Cl pz 7 1.502152 1 C px + 22 -1.495282 4 H s 36 0.888824 6 Cl py + 32 0.711936 6 Cl py 33 0.483602 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.132707D-01 - MO Center= 3.4D-01, -9.9D-01, 3.5D-01, r^2= 2.4D+00 + Vector 26 Occ=0.000000D+00 E= 8.932082D-01 + MO Center= -2.0D-01, 2.0D-01, 9.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.010760 6 Cl px 35 -0.922287 6 Cl px - 33 -0.526160 6 Cl pz 37 0.483146 6 Cl pz - 7 -0.331766 1 C px 27 -0.292300 6 Cl px - 23 -0.212085 5 H s 21 0.208620 4 H s - 3 0.191132 1 C px 9 0.177636 1 C pz + 34 6.911679 6 Cl s 20 -4.729715 3 H s + 8 3.362818 1 C py 6 -2.911950 1 C s + 36 2.347280 6 Cl py 7 1.087636 1 C px + 33 -0.911906 6 Cl pz 35 0.563418 6 Cl px + 15 0.530414 2 F s 32 0.316024 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.725139D-01 - MO Center= 1.7D-01, -6.3D-01, 1.5D-01, r^2= 3.2D+00 + Vector 27 Occ=0.000000D+00 E= 9.202123D-01 + MO Center= -8.0D-01, -2.4D-02, -1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.242495 6 Cl py 34 1.200637 6 Cl s - 8 0.916534 1 C py 32 -0.837471 6 Cl py - 30 -0.819881 6 Cl s 37 -0.624191 6 Cl pz - 35 -0.518283 6 Cl px 33 0.453607 6 Cl pz - 31 0.371204 6 Cl px 4 -0.340147 1 C py + 34 3.546706 6 Cl s 24 -1.868136 5 H s + 8 1.474013 1 C py 35 -1.346061 6 Cl px + 36 1.206145 6 Cl py 20 -1.150085 3 H s + 9 1.097890 1 C pz 31 0.937720 6 Cl px + 30 -0.709247 6 Cl s 7 0.676456 1 C px - Vector 27 Occ=0.000000D+00 E= 9.469641D-01 - MO Center= -5.4D-02, 3.5D-01, -5.1D-02, r^2= 2.7D+00 + Vector 28 Occ=0.000000D+00 E= 1.197483D+00 + MO Center= -2.9D-01, 4.8D-01, -3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.272777 1 C px 9 -0.677433 1 C pz - 3 -0.654808 1 C px 35 -0.572761 6 Cl px - 23 0.470327 5 H s 21 -0.450475 4 H s - 31 0.395946 6 Cl px 5 0.345689 1 C pz - 37 0.313130 6 Cl pz 33 -0.218745 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.622684D-01 - MO Center= -1.8D-01, 1.5D-01, -2.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268976 1 C pz 5 -0.666367 1 C pz - 8 0.657093 1 C py 7 0.594142 1 C px - 37 -0.533052 6 Cl pz 19 -0.444079 3 H s - 33 0.363520 6 Cl pz 36 -0.338405 6 Cl py - 3 -0.322960 1 C px 21 0.293920 4 H s + 9 -3.271435 1 C pz 7 3.060408 1 C px + 24 2.921556 5 H s 22 -2.347923 4 H s + 34 -1.279866 6 Cl s 8 -0.994105 1 C py + 20 0.895897 3 H s 3 -0.844676 1 C px + 5 0.673388 1 C pz 6 -0.668184 1 C s center of mass -------------- - x = 0.42403115 y = 0.58039176 z = 0.85389504 + x = -0.32483699 y = 0.37946350 z = 0.16678679 moments of inertia (a.u.) ------------------ - 837.608014589946 39.099620265051 -18.526450675156 - 39.099620265051 84.816640904634 -106.266720201156 - -18.526450675156 -106.266720201156 794.791044656019 + 153.159514832313 -40.677230440262 -38.169400666518 + -40.677230440262 102.332259175791 -51.189436804645 + -38.169400666518 -51.189436804645 111.272394892459 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.002167 0.000000 13.178242 - 1 0 1 0 -3.152982 0.000000 20.486122 - 1 0 0 1 -2.495468 0.000000 26.925975 - - 2 2 0 0 -19.686854 0.000000 19.299365 - 2 1 1 0 -1.392890 0.000000 -11.769593 - 2 1 0 1 -1.155733 0.000000 21.214926 - 2 0 2 0 -48.500532 0.000000 384.331590 - 2 0 1 1 -9.153542 0.000000 64.960848 - 2 0 0 2 -23.258909 0.000000 57.848814 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.416059 1.076424 -0.552088 -0.001184 0.035347 0.003926 - 2 F 0.457331 5.534397 2.056255 -0.000574 0.008686 0.000889 - 3 H 0.160294 2.452599 0.777953 -0.003601 -0.025763 -0.013573 - 4 H 0.534244 1.072060 -2.333642 -0.000101 -0.002746 0.004016 - 5 H -2.393405 0.685237 -0.672072 0.003995 -0.003369 0.001992 - 6 Cl 0.779852 -2.352464 0.821175 0.001466 -0.012155 0.002749 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64920677038651 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45160847 0.98001207 -0.63100568 2.000 - 2 0.62104043 5.61994567 2.36259696 1.720 - 3 0.05896658 2.49774481 0.61535771 1.300 - 4 0.49063905 0.95853011 -2.42694167 1.300 - 5 -2.43424841 0.57804947 -0.77287266 1.300 - 6 0.83746734 -2.16603070 0.95044629 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 194 ) 194 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 445 ) 445 - number of -cosmo- surface points = 106 - molecular surface = 91.619 angstrom**2 - molecular volume = 56.503 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 146.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 146.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.806D+04 #integrals = 1.727D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6507359246 3.79D-04 1.40D-04 144.0 - 2 -595.6507358063 1.00D-05 7.36D-06 144.1 - 3 -595.6507359182 2.61D-06 1.86D-06 144.2 - 4 -595.6507357299 9.18D-07 4.29D-07 144.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6507357299 - (electrostatic) solvation energy = 595.6507357299 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650735729898 - One-electron energy = -1003.856341175809 - Two-electron energy = 319.768112202732 - Nuclear repulsion energy = 82.023047023859 - COSMO energy = 6.414446219320 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0752 - 2 -25.8068 - 3 -11.2225 - 4 -10.4677 - 5 -7.9314 - 6 -7.9282 - 7 -7.9281 - 8 -1.2324 - 9 -1.0816 - 10 -0.9139 - 11 -0.6061 - 12 -0.6048 - 13 -0.4821 - 14 -0.4336 - 15 -0.4324 - 16 -0.3432 - 17 -0.3430 - 18 -0.3272 - 19 0.1595 - 20 0.3077 - 21 0.3435 - 22 0.4575 - 23 0.7297 - 24 0.8088 - 25 0.8102 - 26 0.8653 - 27 0.9497 - 28 0.9656 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.232394D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.828526 2 F s 10 -0.253288 2 F s - 11 0.229666 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081616D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.504498 6 Cl s 34 0.408553 6 Cl s - 26 -0.401737 6 Cl s 6 0.321190 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.139114D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.584987 1 C s 34 -0.337013 6 Cl s - 30 -0.291857 6 Cl s 26 0.242007 6 Cl s - 1 -0.184909 1 C s 2 0.184143 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.060795D-01 - MO Center= -2.2D-01, 6.4D-01, -1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.249375 1 C pz 19 0.234059 3 H s - 4 0.230152 1 C py 9 0.217940 1 C pz - 8 0.202154 1 C py 3 0.195199 1 C px - 7 0.164304 1 C px 23 -0.159277 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.048051D-01 - MO Center= -2.4D-01, 3.9D-01, -5.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.301327 1 C px 7 0.242200 1 C px - 5 -0.239900 1 C pz 21 0.235549 4 H s - 9 -0.197455 1 C pz 23 -0.189762 5 H s - 22 0.171361 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.820553D-01 - MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.423576 6 Cl py 36 0.331816 6 Cl py - 8 -0.200957 1 C py 28 -0.199694 6 Cl py - 33 -0.192510 6 Cl pz 4 -0.187529 1 C py - 31 -0.160951 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.336285D-01 - MO Center= 4.0D-01, -9.8D-01, 4.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.425182 6 Cl pz 37 0.390183 6 Cl pz - 32 0.296524 6 Cl py 36 0.271817 6 Cl py - 31 0.263610 6 Cl px 35 0.242424 6 Cl px - 29 -0.197124 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.324108D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.483368 6 Cl px 35 0.444456 6 Cl px - 33 -0.324897 6 Cl pz 37 -0.298332 6 Cl pz - 27 -0.224012 6 Cl px 29 0.150551 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.432244D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634320 2 F px 12 0.502918 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.430283D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.555406 2 F pz 14 0.440111 2 F pz - 17 -0.320327 2 F py 13 -0.254734 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.271946D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.514733 2 F py 13 0.417538 2 F py - 20 -0.332618 3 H s 6 0.300424 1 C s - 18 0.287609 2 F pz 14 0.233752 2 F pz - 8 0.168903 1 C py 9 0.163467 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.594821D-01 - MO Center= 5.2D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.767924 1 C py 6 0.738535 1 C s - 36 -0.644481 6 Cl py 34 -0.448100 6 Cl s - 9 0.350393 1 C pz 37 0.321710 6 Cl pz - 4 -0.300359 1 C py 7 0.296551 1 C px - 32 -0.264054 6 Cl py 35 0.262161 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.076841D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.988073 1 C s 24 -1.385526 5 H s - 22 -1.347624 4 H s 9 -0.677950 1 C pz - 7 -0.397857 1 C px 20 -0.200878 3 H s - 30 0.174720 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.434971D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.534214 4 H s 24 -1.499069 5 H s - 7 -1.253212 1 C px 9 0.722108 1 C pz - 3 -0.246658 1 C px 8 -0.162283 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.575107D-01 - MO Center= 3.2D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.118314 3 H s 6 -0.956475 1 C s - 8 -0.928221 1 C py 9 -0.932590 1 C pz - 7 -0.410719 1 C px 24 -0.346186 5 H s - 22 -0.339961 4 H s 17 0.247509 2 F py - 15 -0.234886 2 F s 4 -0.179468 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.296670D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.692876 6 Cl s 34 -1.700841 6 Cl s - 32 -0.434602 6 Cl py 26 -0.380096 6 Cl s - 36 0.275272 6 Cl py 33 0.221926 6 Cl pz - 8 -0.217916 1 C py 31 0.182534 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.087852D-01 - MO Center= 3.8D-01, -9.5D-01, 4.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.820569 6 Cl pz 37 -0.739301 6 Cl pz - 32 0.673716 6 Cl py 36 -0.651792 6 Cl py - 31 0.475144 6 Cl px 35 -0.424748 6 Cl px - 29 -0.237014 6 Cl pz 19 0.232930 3 H s - 8 -0.227742 1 C py 9 -0.198296 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.101855D-01 - MO Center= 3.6D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.973090 6 Cl px 35 -0.896897 6 Cl px - 33 -0.628882 6 Cl pz 37 0.578901 6 Cl pz - 27 -0.280708 6 Cl px 7 -0.263075 1 C px - 21 0.207016 4 H s 23 -0.191106 5 H s - 29 0.181435 6 Cl pz 9 0.169973 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.652903D-01 - MO Center= 2.3D-01, -6.6D-01, 2.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.315184 6 Cl s 36 1.253197 6 Cl py - 8 0.899929 1 C py 30 -0.864775 6 Cl s - 32 -0.816320 6 Cl py 37 -0.734348 6 Cl pz - 35 -0.576314 6 Cl px 33 0.503261 6 Cl pz - 31 0.390798 6 Cl px 9 -0.385759 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.496720D-01 - MO Center= -8.3D-02, 3.5D-01, -8.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270042 1 C px 9 -0.716097 1 C pz - 3 -0.656761 1 C px 35 -0.564745 6 Cl px - 23 0.468617 5 H s 21 -0.465529 4 H s - 5 0.368754 1 C pz 31 0.362908 6 Cl px - 37 0.319039 6 Cl pz 33 -0.206331 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.656319D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.222735 1 C pz 8 0.784920 1 C py - 5 -0.638860 1 C pz 7 0.592575 1 C px - 37 -0.477960 6 Cl pz 19 -0.469422 3 H s - 36 -0.383039 6 Cl py 4 -0.363410 1 C py - 3 -0.315036 1 C px 33 0.297043 6 Cl pz - - - center of mass - -------------- - x = 0.48941872 y = 0.67911173 z = 0.98484003 - - moments of inertia (a.u.) - ------------------ - 833.780306188246 26.161468487664 -26.608549417520 - 26.161468487664 106.411567309119 -125.455624207665 - -26.608549417520 -125.455624207665 775.354793686653 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.49 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.134034 0.000000 15.232015 - 1 0 1 0 -3.616771 0.000000 23.671386 - 1 0 0 1 -2.824211 0.000000 31.050469 - - 2 2 0 0 -19.803813 0.000000 22.787668 - 2 1 1 0 -2.358110 0.000000 -2.870769 - 2 1 0 1 -1.628589 0.000000 29.173568 - 2 0 2 0 -49.203294 0.000000 377.267009 - 2 0 1 1 -11.008436 0.000000 79.554761 - 2 0 0 2 -24.471670 0.000000 74.848750 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.451608 0.980012 -0.631006 -0.003905 0.010735 -0.009114 - 2 F 0.621040 5.619946 2.362597 0.001627 0.010903 0.004745 - 3 H 0.058967 2.497745 0.615358 -0.001943 -0.015033 -0.007311 - 4 H 0.490639 0.958530 -2.426942 0.000470 -0.001802 0.000667 - 5 H -2.434248 0.578049 -0.772873 0.000743 -0.002380 0.000544 - 6 Cl 0.837467 -2.166031 0.950446 0.003009 -0.002424 0.010468 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.37 | - ---------------------------------------- - | WALL | 0.08 | 0.37 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65073572989775 - neb: sum0a,sum0b,sum0,sum0_old= 2.4984858511895667E-002 2.5688384524584471E-002 2.5688384524584471E-002 2.4984858511895667E-002 4 F 6.2500000000000012E-003 - neb: sum,sum0,sum0_old= 2.4984858511895667E-002 2.5688384524584471E-002 2.4984858511895667E-002 - neb: ||,= 1.5806599416666338E-002 2.4984858511895667E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28976707 2.21540159 -0.07128326 2.000 - 2 -0.48872028 4.96717510 0.28162111 1.720 - 3 0.73814450 1.82386286 1.57272615 1.300 - 4 0.74070445 1.68011239 -1.75880077 1.300 - 5 -2.10653928 1.27175260 -0.08421811 1.300 - 6 0.52843420 -3.49005311 0.15753584 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 175 ) 175 - 2 ( 24, 361 ) 361 - 3 ( 9, 134 ) 134 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.271 angstrom**2 - molecular volume = 55.740 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 147.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 147.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.677D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7543024866 3.25D-04 8.84D-05 144.9 - 2 -595.7543023702 4.28D-06 1.46D-06 145.0 - 3 -595.7543025517 1.67D-06 5.02D-07 145.0 - 4 -595.7543023761 9.10D-07 2.62D-07 145.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7543023761 - (electrostatic) solvation energy = 595.7543023761 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.754302376108 - One-electron energy = -1001.656675203679 - Two-electron energy = 318.307582323445 - Nuclear repulsion energy = 81.070445466983 - COSMO energy = 6.524345037143 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9727 - 2 -26.0988 - 3 -11.2221 - 4 -10.3617 - 5 -7.8245 - 6 -7.8245 - 7 -7.8245 - 8 -1.5158 - 9 -0.9485 - 10 -0.9267 - 11 -0.6552 - 12 -0.6419 - 13 -0.6022 - 14 -0.5083 - 15 -0.5081 - 16 -0.3629 - 17 -0.3627 - 18 -0.3595 - 19 0.3004 - 20 0.3284 - 21 0.3639 - 22 0.3811 - 23 0.7403 - 24 0.8681 - 25 0.8701 - 26 0.8764 - 27 0.9491 - 28 0.9589 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.485335D-01 - MO Center= 1.4D-01, -8.5D-01, 5.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.455558 6 Cl s 30 0.452749 6 Cl s - 26 -0.378543 6 Cl s 6 0.321849 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.267384D-01 - MO Center= -1.3D-04, 2.1D-01, 2.7D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.480918 1 C s 34 -0.335062 6 Cl s - 30 -0.319542 6 Cl s 26 0.270334 6 Cl s - 15 -0.221148 2 F s 2 0.175586 1 C s - 1 -0.165932 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.551800D-01 - MO Center= -1.9D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.311131 2 F pz 14 0.288400 2 F pz - 5 0.242757 1 C pz 9 0.215148 1 C pz - 16 0.204171 2 F px 12 0.188504 2 F px - 19 0.153440 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.419156D-01 - MO Center= -2.4D-01, 1.9D+00, -6.0D-03, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.352868 2 F px 12 0.326221 2 F px - 7 0.230922 1 C px 3 0.226239 1 C px - 18 -0.209776 2 F pz 14 -0.193904 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.022107D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.463356 2 F py 13 0.389594 2 F py - 4 -0.256191 1 C py 18 0.186632 2 F pz - 14 0.162485 2 F pz 8 -0.155831 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.083281D-01 - MO Center= -2.8D-01, 1.7D+00, 1.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.429310 2 F px 12 0.362414 2 F px - 3 -0.280007 1 C px 24 0.214791 5 H s - 23 0.197025 5 H s 19 -0.174927 3 H s - 20 -0.155805 3 H s 18 0.152672 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.080779D-01 - MO Center= -8.9D-02, 1.7D+00, -4.6D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.414834 2 F pz 14 0.350618 2 F pz - 5 -0.277205 1 C pz 22 0.230491 4 H s - 21 0.210689 4 H s - - Vector 16 Occ=2.000000D+00 E=-3.629342D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580691 6 Cl pz 33 0.549827 6 Cl pz - 29 -0.263167 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.627477D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.579463 6 Cl px 31 0.549033 6 Cl px - 27 -0.262747 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.595231D-01 - MO Center= 2.7D-01, -1.8D+00, 8.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575324 6 Cl py 32 0.552016 6 Cl py - 28 -0.263420 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.004053D-01 - MO Center= -6.4D-02, 1.1D+00, 1.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.565042 1 C s 20 -1.162080 3 H s - 8 -0.944322 1 C py 24 -0.776972 5 H s - 22 -0.770725 4 H s 15 0.357427 2 F s - 4 -0.263648 1 C py 17 -0.251154 2 F py - 7 0.235646 1 C px 9 0.172381 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.283921D-01 - MO Center= -3.0D-01, 9.8D-01, -4.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.553399 1 C s 22 -1.076185 4 H s - 24 -1.005442 5 H s 9 -0.585035 1 C pz - 15 -0.382272 2 F s 17 0.366205 2 F py - 7 -0.337928 1 C px 8 0.219697 1 C py - 13 0.199128 2 F py 30 0.198556 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.639442D-01 - MO Center= -3.8D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.507188 5 H s 22 1.441880 4 H s - 7 -1.193920 1 C px 9 0.660654 1 C pz - 3 -0.280341 1 C px 8 -0.167468 1 C py - 5 0.156139 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.810967D-01 - MO Center= 2.6D-01, 1.0D+00, 6.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.828919 3 H s 9 -1.132411 1 C pz - 6 -0.739784 1 C s 22 -0.580397 4 H s - 7 -0.572485 1 C px 24 -0.539054 5 H s - 8 -0.499295 1 C py 15 0.375816 2 F s - 17 -0.310728 2 F py 5 -0.233123 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.403472D-01 - MO Center= 2.6D-01, -1.7D+00, 7.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742925 6 Cl s 34 -1.603456 6 Cl s - 26 -0.417071 6 Cl s 6 -0.386260 1 C s - 4 -0.272498 1 C py 8 0.183895 1 C py - 20 0.176012 3 H s 32 -0.161823 6 Cl py - 36 0.152663 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.681053D-01 - MO Center= 2.0D-01, -1.5D+00, 8.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.124098 6 Cl pz 37 -1.038754 6 Cl pz - 9 -0.558850 1 C pz 29 -0.326727 6 Cl pz - 31 -0.271628 6 Cl px 21 -0.262953 4 H s - 35 0.251611 6 Cl px 5 0.180906 1 C pz - 22 -0.171454 4 H s 19 0.166766 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.700799D-01 - MO Center= 2.5D-01, -1.5D+00, 5.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.127406 6 Cl px 35 -1.043640 6 Cl px - 7 -0.521529 1 C px 27 -0.327529 6 Cl px - 33 0.277205 6 Cl pz 37 -0.256771 6 Cl pz - 23 -0.248007 5 H s 9 -0.181300 1 C pz - 24 -0.176072 5 H s 19 0.172451 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.763522D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.032645 6 Cl py 36 -0.920923 6 Cl py - 4 -0.500901 1 C py 8 0.408300 1 C py - 6 -0.328213 1 C s 28 -0.302297 6 Cl py - 20 0.164727 3 H s 31 -0.157463 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.491191D-01 - MO Center= -1.7D-01, 8.3D-01, -1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.189690 1 C pz 7 0.753902 1 C px - 5 -0.620036 1 C pz 19 -0.504776 3 H s - 3 -0.406342 1 C px 33 0.379658 6 Cl pz - 37 -0.378267 6 Cl pz 23 0.286393 5 H s - 21 0.242551 4 H s 31 0.225360 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.589188D-01 - MO Center= -7.2D-02, 9.1D-01, 7.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.116317 1 C px 9 -0.727086 1 C pz - 3 -0.617364 1 C px 21 -0.477814 4 H s - 23 0.451251 5 H s 5 0.400076 1 C pz - 35 -0.346988 6 Cl px 31 0.344361 6 Cl px - 37 0.233424 6 Cl pz 33 -0.232204 6 Cl pz - - - center of mass - -------------- - x = 0.07369144 y = 0.05396599 z = 0.14105361 - - moments of inertia (a.u.) - ------------------ - 967.884321268801 118.678228194961 0.137180617757 - 118.678228194961 27.190232198256 -4.734575176472 - 0.137180617757 -4.734575176472 981.713559922463 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.424897 0.000000 2.218606 - 1 0 1 0 2.230937 0.000000 3.441810 - 1 0 0 1 -0.294069 0.000000 4.514707 - - 2 2 0 0 -20.461151 0.000000 12.931551 - 2 1 1 0 2.739255 0.000000 -57.140470 - 2 1 0 1 0.007022 0.000000 0.335989 - 2 0 2 0 -41.133715 0.000000 466.338091 - 2 0 1 1 0.020512 0.000000 2.101831 - 2 0 0 2 -20.108781 0.000000 6.740120 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.289767 2.215402 -0.071283 0.001384 -0.026718 -0.003623 - 2 F -0.488720 4.967175 0.281621 0.010604 0.020950 0.023098 - 3 H 0.738144 1.823863 1.572726 -0.011675 0.024304 -0.013689 - 4 H 0.740704 1.680112 -1.758801 0.001681 -0.012491 -0.003847 - 5 H -2.106539 1.271753 -0.084218 -0.001330 -0.012340 -0.002212 - 6 Cl 0.528434 -3.490053 0.157536 -0.000665 0.006295 0.000273 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75430237610817 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32390784 2.07158069 -0.17589500 2.000 - 2 -0.31743994 5.03271770 0.59320451 1.720 - 3 0.65878531 1.88365080 1.46171547 1.300 - 4 0.69309787 1.57453170 -1.88154850 1.300 - 5 -2.17576897 1.17315927 -0.20224141 1.300 - 6 0.58749009 -3.26738874 0.30234589 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 381 ) 381 - 3 ( 8, 118 ) 118 - 4 ( 11, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.601 angstrom**2 - molecular volume = 55.920 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 148.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 148.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.703D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7191342605 4.02D-04 1.04D-04 145.7 - 2 -595.7191343944 2.65D-06 8.97D-07 145.8 - 3 -595.7191344413 4.23D-07 2.21D-07 145.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7191344413 - (electrostatic) solvation energy = 595.7191344413 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.719134441322 - One-electron energy = -1001.837707960909 - Two-electron energy = 318.553557368531 - Nuclear repulsion energy = 81.009208703144 - COSMO energy = 6.555807447912 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9741 - 2 -26.0678 - 3 -11.2292 - 4 -10.3631 - 5 -7.8260 - 6 -7.8259 - 7 -7.8258 - 8 -1.4635 - 9 -0.9557 - 10 -0.9262 - 11 -0.6455 - 12 -0.6121 - 13 -0.5500 - 14 -0.5126 - 15 -0.5005 - 16 -0.3643 - 17 -0.3640 - 18 -0.3591 - 19 0.2477 - 20 0.3089 - 21 0.3580 - 22 0.3795 - 23 0.7397 - 24 0.8642 - 25 0.8661 - 26 0.8951 - 27 0.9447 - 28 0.9568 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.463483D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.788176 2 F s 10 -0.248104 2 F s - 11 0.236977 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.556909D-01 - MO Center= 1.2D-01, -5.6D-01, 7.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.422628 6 Cl s 34 0.420142 6 Cl s - 6 0.366987 1 C s 26 -0.352306 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.261932D-01 - MO Center= 5.1D-02, -7.6D-02, 4.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.461054 1 C s 34 -0.379284 6 Cl s - 30 -0.358108 6 Cl s 26 0.303747 6 Cl s - 15 -0.174406 2 F s 2 0.168927 1 C s - 1 -0.158680 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.455059D-01 - MO Center= -1.3D-01, 1.5D+00, 5.9D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.291832 1 C pz 9 0.223151 1 C pz - 17 -0.200511 2 F py 19 0.194955 3 H s - 18 0.189830 2 F pz 13 -0.177296 2 F py - 14 0.176265 2 F pz 3 0.150138 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.120799D-01 - MO Center= -2.3D-01, 1.6D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.297421 2 F px 12 0.272023 2 F px - 3 0.270563 1 C px 7 0.258769 1 C px - 23 -0.168128 5 H s 21 0.163882 4 H s - 18 -0.161542 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.500325D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.386189 2 F pz 14 0.331867 2 F pz - 17 0.321476 2 F py 13 0.268433 2 F py - 4 -0.201905 1 C py 8 -0.177338 1 C py - 16 0.163520 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.125701D-01 - MO Center= -2.2D-01, 2.0D+00, 6.0D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.433257 2 F px 12 0.369767 2 F px - 18 -0.251612 2 F pz 3 -0.214257 1 C px - 14 -0.214845 2 F pz 22 -0.186672 4 H s - 24 0.186864 5 H s 23 0.164767 5 H s - 21 -0.162724 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.004898D-01 - MO Center= -9.6D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.341644 2 F py 18 -0.299732 2 F pz - 13 0.284038 2 F py 14 -0.257327 2 F pz - 16 -0.232808 2 F px 5 0.212250 1 C pz - 12 -0.198410 2 F px 19 0.197671 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.643278D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.570145 6 Cl pz 33 0.540460 6 Cl pz - 29 -0.258620 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.639899D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.568853 6 Cl px 31 0.539722 6 Cl px - 27 -0.258203 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.590521D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574233 6 Cl py 32 0.547375 6 Cl py - 28 -0.261374 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.477153D-01 - MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.729543 1 C py 20 0.505448 3 H s - 17 0.427161 2 F py 15 -0.405107 2 F s - 4 0.370406 1 C py 9 -0.300349 1 C pz - 7 -0.263517 1 C px 13 0.255187 2 F py - 18 0.160675 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.089340D-01 - MO Center= -2.7D-01, 7.3D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.216327 1 C s 24 -1.242477 5 H s - 22 -1.233846 4 H s 20 -0.811641 3 H s - 8 -0.499159 1 C py 9 -0.202445 1 C pz - 1 -0.160797 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.579837D-01 - MO Center= -3.8D-01, 7.4D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.473395 5 H s 22 1.451105 4 H s - 7 -1.192161 1 C px 9 0.636303 1 C pz - 3 -0.279138 1 C px 8 -0.161568 1 C py - 5 0.151728 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.795314D-01 - MO Center= 2.7D-01, 9.7D-01, 5.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.091633 3 H s 9 -1.322005 1 C pz - 22 -0.730171 4 H s 6 -0.672821 1 C s - 7 -0.657227 1 C px 24 -0.607467 5 H s - 8 -0.366245 1 C py 5 -0.241719 1 C pz - 15 0.199189 2 F s 17 -0.195216 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.396608D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746631 6 Cl s 34 -1.600139 6 Cl s - 26 -0.419373 6 Cl s 6 -0.347012 1 C s - 4 -0.243847 1 C py 32 -0.193282 6 Cl py - 36 0.191534 6 Cl py 8 0.180930 1 C py - 20 0.160231 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.642445D-01 - MO Center= 1.9D-01, -1.2D+00, 1.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.027684 6 Cl pz 37 -0.944676 6 Cl pz - 9 -0.641484 1 C pz 31 -0.472233 6 Cl px - 35 0.433654 6 Cl px 29 -0.299089 6 Cl pz - 21 -0.291729 4 H s 5 0.225647 1 C pz - 22 -0.191285 4 H s 7 0.182532 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.660654D-01 - MO Center= 2.4D-01, -1.2D+00, 6.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.008759 6 Cl px 35 -0.929200 6 Cl px - 7 -0.598359 1 C px 33 0.443102 6 Cl pz - 37 -0.408567 6 Cl pz 9 -0.379840 1 C pz - 27 -0.293423 6 Cl px 23 -0.258985 5 H s - 20 0.252507 3 H s 19 0.235616 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.951142D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.063108 6 Cl py 36 -0.952186 6 Cl py - 4 -0.412244 1 C py 28 -0.310337 6 Cl py - 8 0.306541 1 C py 6 -0.301707 1 C s - 31 -0.250897 6 Cl px 35 0.228546 6 Cl px - 19 0.169700 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.446996D-01 - MO Center= -1.6D-01, 5.6D-01, -1.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.210319 1 C pz 7 0.716283 1 C px - 5 -0.610165 1 C pz 37 -0.456880 6 Cl pz - 33 0.454032 6 Cl pz 19 -0.447434 3 H s - 3 -0.385355 1 C px 23 0.278006 5 H s - 21 0.254206 4 H s 35 -0.245247 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.567924D-01 - MO Center= -6.0D-02, 7.2D-01, 3.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.071015 1 C px 9 -0.674295 1 C pz - 3 -0.610500 1 C px 21 -0.461301 4 H s - 23 0.441728 5 H s 35 -0.431675 6 Cl px - 31 0.421496 6 Cl px 5 0.377290 1 C pz - 37 0.272959 6 Cl pz 33 -0.267670 6 Cl pz - - - center of mass - -------------- - x = 0.14198684 y = 0.15775030 z = 0.27692045 - - moments of inertia (a.u.) - ------------------ - 922.484870812319 107.295646557061 -0.704520117645 - 107.295646557061 30.269604062474 -14.336997175826 - -0.704520117645 -14.336997175826 931.304104655984 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 + 1 C 6 6.71 2.00 0.53 3.12 0.53 0.53 + 2 F 9 9.76 1.99 0.42 2.56 1.55 3.25 + 3 H 1 0.71 0.59 0.12 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 5 H 1 0.85 0.56 0.30 + 6 Cl 17 17.20 2.00 1.97 5.92 1.07 3.17 1.14 1.92 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -66535,19 +60884,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.562730 0.000000 4.363039 - 1 0 1 0 1.745843 0.000000 6.809677 - 1 0 0 1 -0.641927 0.000000 8.801276 + 1 1 0 0 -0.244117 0.000000 -11.902880 + 1 0 1 0 -0.129960 0.000000 14.443559 + 1 0 0 1 -1.234983 0.000000 3.936900 - 2 2 0 0 -20.354298 0.000000 13.052222 - 2 1 1 0 2.608986 0.000000 -51.257070 - 2 1 0 1 -0.039121 0.000000 1.765600 - 2 0 2 0 -41.188179 0.000000 442.595596 - 2 0 1 1 -0.289632 0.000000 7.442149 - 2 0 0 2 -20.127765 0.000000 10.624419 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -18.997987 0.000000 20.323488 + 2 1 1 0 -2.068639 0.000000 14.213314 + 2 1 0 1 -1.838139 0.000000 15.872307 + 2 0 2 0 -23.760774 0.000000 46.303773 + 2 0 1 1 -2.054185 0.000000 25.053445 + 2 0 0 2 -21.480069 0.000000 37.868453 NWChem Gradients Module ----------------------- @@ -66564,42 +60910,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.323908 2.071581 -0.175895 0.011903 -0.053252 -0.001940 - 2 F -0.317440 5.032718 0.593205 0.019174 0.042574 0.044521 - 3 H 0.658785 1.883651 1.461715 -0.025728 0.042783 -0.033119 - 4 H 0.693098 1.574532 -1.881548 -0.000137 -0.020960 -0.005005 - 5 H -2.175769 1.173159 -0.202241 -0.003969 -0.021811 -0.004884 - 6 Cl 0.587490 -3.267389 0.302346 -0.001244 0.010667 0.000427 + 1 C -0.578596 0.891727 -0.807913 -0.202968 -4.779742 2.899101 + 2 F 0.675830 1.798566 1.753911 -0.318248 -0.240246 -0.622809 + 3 H -0.127149 1.646715 0.061547 -0.425903 -0.810918 -0.527267 + 4 H 0.606553 0.999012 -2.211648 -0.030716 -0.133820 0.100790 + 5 H -1.954317 1.261237 -0.023836 0.305702 -0.353003 -0.000189 + 6 Cl -0.766992 -0.647109 -0.283935 0.672132 6.317730 -1.849626 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71913444132235 - neb: running bead 4 + string: finished bead 7 energy= -592.085498 + string: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57968937 0.89115775 -0.80803948 2.000 + 2 1.18608006 2.18901472 2.55894692 1.720 + 3 0.02951186 1.61922869 0.32587899 1.300 + 4 0.61195999 1.01796590 -2.27201489 1.300 + 5 -2.17106373 1.45692378 -0.42651419 1.300 + 6 -0.97814980 -1.34196728 -0.30254601 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 26, 0 ) 0 + 3 ( 1, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 10, 0 ) 0 + 6 ( 23, 0 ) 0 + number of -cosmo- surface points = 90 + molecular surface = 84.467 angstrom**2 + molecular volume = 52.382 angstrom**3 + G(cav/disp) = 1.282 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -66608,31 +60979,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35555497 1.84175016 -0.27299983 2.000 - 2 -0.16783821 5.15293635 0.88123590 1.720 - 3 0.58016281 2.00243374 1.36287339 1.300 - 4 0.67227395 1.48283582 -1.98551916 1.300 - 5 -2.23559568 1.07952954 -0.29554039 1.300 - 6 0.62880862 -3.09123420 0.40753105 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 404 ) 404 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 89.970 angstrom**2 - molecular volume = 55.523 angstrom**3 - G(cav/disp) = 1.310 kcal/mol ...... end of -cosmo- initialization ...... @@ -66668,7 +61014,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 149.2s + Forming initial guess at 153.7s Loading old vectors from job with title : @@ -66676,7 +61022,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 149.2s + Starting SCF solution at 153.7s @@ -66690,285 +61036,289 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6685343749 3.67D-04 1.11D-04 146.4 - 2 -595.6685345560 1.31D-06 2.91D-07 146.5 - 3 -595.6685345712 1.26D-06 6.05D-07 146.6 - 4 -595.6685345201 7.99D-07 3.23D-07 146.7 + 1 -594.9413964694 6.42D-01 1.60D-01 153.7 + 2 -594.9561038293 1.07D-01 3.07D-02 153.8 + 3 -594.9571677649 5.41D-03 2.18D-03 153.9 + 4 -594.9571726216 2.79D-04 1.14D-04 154.0 + 5 -594.9571726362 4.19D-05 1.96D-05 154.2 + 6 -594.9571726348 6.82D-06 3.32D-06 154.4 + 7 -594.9571726452 1.13D-06 5.46D-07 154.5 + 8 -594.9571726362 2.03D-07 9.48D-08 154.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6685345201 - (electrostatic) solvation energy = 595.6685345201 (******** kcal/mol) + sol phase energy = -594.9571726362 + (electrostatic) solvation energy = 594.9571726362 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.668534520077 - One-electron energy = -1000.745260225709 - Two-electron energy = 318.211155730960 - Nuclear repulsion energy = 80.345289612932 - COSMO energy = 6.520280361739 + Total SCF energy = -594.957172636161 + One-electron energy = -1084.555604540419 + Two-electron energy = 359.797819712883 + Nuclear repulsion energy = 122.600744790461 + COSMO energy = 7.199867400913 - Time for solution = 0.4s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -103.9813 - 2 -26.0002 - 3 -11.2432 - 4 -10.3704 - 5 -7.8333 - 6 -7.8329 - 7 -7.8329 - 8 -1.3913 - 9 -0.9698 - 10 -0.9286 - 11 -0.6452 - 12 -0.6066 - 13 -0.4853 - 14 -0.4852 - 15 -0.4574 - 16 -0.3698 - 17 -0.3694 - 18 -0.3586 - 19 0.1689 - 20 0.3051 - 21 0.3537 - 22 0.3800 - 23 0.7405 - 24 0.8514 - 25 0.8550 - 26 0.9178 - 27 0.9422 - 28 0.9467 + 1 -104.0471 + 2 -25.8100 + 3 -11.0636 + 4 -10.4749 + 5 -7.9427 + 6 -7.9293 + 7 -7.9285 + 8 -1.3787 + 9 -1.2567 + 10 -0.8725 + 11 -0.7532 + 12 -0.7003 + 13 -0.5910 + 14 -0.3939 + 15 -0.3626 + 16 -0.3527 + 17 -0.3507 + 18 -0.2715 + 19 0.3244 + 20 0.3561 + 21 0.4326 + 22 0.6264 + 23 0.6669 + 24 0.8009 + 25 0.8263 + 26 0.8539 + 27 0.9216 + 28 1.1080 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.391308D+00 - MO Center= -8.9D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.378693D+00 + MO Center= -4.0D-01, -4.3D-02, -2.0D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.802665 2 F s 10 -0.250638 2 F s - 11 0.237545 2 F s + 30 0.436674 6 Cl s 6 0.404141 1 C s + 26 -0.343219 6 Cl s 32 0.196985 6 Cl py + 1 -0.175355 1 C s 2 0.174399 1 C s + 4 -0.158478 1 C py - Vector 9 Occ=2.000000D+00 E=-9.697609D-01 - MO Center= 9.5D-02, -4.1D-01, 5.9D-02, r^2= 2.6D+00 + Vector 9 Occ=2.000000D+00 E=-1.256699D+00 + MO Center= 5.5D-01, 1.1D+00, 1.2D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.403364 6 Cl s 6 0.394936 1 C s - 34 0.389908 6 Cl s 26 -0.333763 6 Cl s - 2 0.153883 1 C s + 15 0.785956 2 F s 10 -0.244447 2 F s + 11 0.223554 2 F s - Vector 10 Occ=2.000000D+00 E=-9.286267D-01 - MO Center= 7.4D-02, -2.7D-01, 5.0D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-8.724990D-01 + MO Center= -3.6D-01, 2.1D-01, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.444227 1 C s 34 -0.409285 6 Cl s - 30 -0.381516 6 Cl s 26 0.324483 6 Cl s - 2 0.170807 1 C s 1 -0.155227 1 C s + 6 0.567822 1 C s 34 -0.491743 6 Cl s + 30 -0.355937 6 Cl s 26 0.274470 6 Cl s + 19 0.193732 3 H s 4 0.192062 1 C py - Vector 11 Occ=2.000000D+00 E=-6.451688D-01 - MO Center= -1.2D-01, 1.2D+00, 3.2D-02, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-7.532454D-01 + MO Center= -2.8D-01, 2.2D-01, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.331680 1 C pz 19 0.239076 3 H s - 9 0.237251 1 C pz 3 0.183842 1 C px - 17 -0.167531 2 F py + 3 0.316975 1 C px 31 0.263647 6 Cl px + 7 0.254156 1 C px 21 0.187290 4 H s + 9 -0.163772 1 C pz 5 -0.158953 1 C pz + 23 -0.157910 5 H s - Vector 12 Occ=2.000000D+00 E=-6.066415D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-7.002894D-01 + MO Center= -3.2D-01, 6.1D-02, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.335648 1 C px 7 0.265496 1 C px - 21 0.221308 4 H s 23 -0.219596 5 H s - 5 -0.197072 1 C pz 22 0.159046 4 H s - 24 -0.157402 5 H s 9 -0.155938 1 C pz + 34 0.310598 6 Cl s 33 0.290751 6 Cl pz + 5 0.283019 1 C pz 9 0.255698 1 C pz + 3 0.199457 1 C px - Vector 13 Occ=2.000000D+00 E=-4.853039D-01 - MO Center= -9.5D-02, 2.5D+00, 4.2D-01, r^2= 9.4D-01 + Vector 13 Occ=2.000000D+00 E=-5.910067D-01 + MO Center= -5.0D-01, -3.1D-01, -3.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.466669 2 F pz 14 0.395933 2 F pz - 16 0.355813 2 F px 12 0.301854 2 F px - 6 -0.154976 1 C s + 34 -0.482476 6 Cl s 32 0.461119 6 Cl py + 4 -0.336676 1 C py 28 -0.223732 6 Cl py + 8 -0.201795 1 C py 31 0.172926 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.851777D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 + Vector 14 Occ=2.000000D+00 E=-3.938551D-01 + MO Center= 5.9D-02, 3.0D-01, 4.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.480163 2 F px 12 0.406924 2 F px - 18 -0.361824 2 F pz 14 -0.306704 2 F pz + 33 0.408103 6 Cl pz 37 0.400497 6 Cl pz + 18 0.360844 2 F pz 14 0.304844 2 F pz + 20 -0.268338 3 H s 29 -0.184900 6 Cl pz + 6 0.167618 1 C s 22 0.166121 4 H s - Vector 15 Occ=2.000000D+00 E=-4.573514D-01 - MO Center= -4.7D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-3.626481D-01 + MO Center= -9.4D-02, 1.3D-01, 3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.491666 2 F py 13 0.408660 2 F py - 8 -0.193275 1 C py 32 0.162217 6 Cl py + 35 0.436666 6 Cl px 31 0.411774 6 Cl px + 16 -0.262324 2 F px 18 0.248942 2 F pz + 7 -0.213930 1 C px 12 -0.207198 2 F px + 14 0.199750 2 F pz 27 -0.183875 6 Cl px + 36 -0.163397 6 Cl py 37 -0.162161 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.698440D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.527181D-01 + MO Center= 4.5D-01, 9.3D-01, 1.1D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.542272 6 Cl pz 33 0.518237 6 Cl pz - 29 -0.247539 6 Cl pz 35 0.203704 6 Cl px - 31 0.194490 6 Cl px + 16 0.505860 2 F px 12 0.398387 2 F px + 17 0.287330 2 F py 13 0.226441 2 F py + 31 0.204471 6 Cl px 35 0.190737 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.694023D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.507202D-01 + MO Center= 4.2D-01, 8.6D-01, 1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.538430 6 Cl px 31 0.515322 6 Cl px - 27 -0.246043 6 Cl px 37 -0.204197 6 Cl pz - 33 -0.195437 6 Cl pz + 17 0.549641 2 F py 13 0.431269 2 F py + 35 -0.199863 6 Cl px 16 -0.184981 2 F px + 33 0.183257 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.585925D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 3.1D+00 + Vector 18 Occ=2.000000D+00 E=-2.715384D-01 + MO Center= 2.8D-02, 4.3D-01, 4.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.556073 6 Cl py 32 0.521076 6 Cl py - 28 -0.249214 6 Cl py 17 -0.210143 2 F py - 13 -0.166830 2 F py + 6 0.420763 1 C s 18 0.410634 2 F pz + 9 0.380916 1 C pz 37 -0.357226 6 Cl pz + 14 0.327737 2 F pz 20 -0.297109 3 H s + 35 -0.289671 6 Cl px 33 -0.254695 6 Cl pz + 5 0.244736 1 C pz 7 0.239881 1 C px - Vector 19 Occ=0.000000D+00 E= 1.688785D-01 - MO Center= -1.9D-01, 1.3D+00, -7.5D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 3.243955D-01 + MO Center= -4.5D-01, 3.8D-01, -6.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.655983 1 C py 4 0.415770 1 C py - 17 0.346505 2 F py 15 -0.250450 2 F s - 13 0.226741 2 F py 6 0.180740 1 C s - 7 -0.176601 1 C px 18 0.174410 2 F pz - 36 0.163206 6 Cl py 9 -0.155993 1 C pz + 6 2.820690 1 C s 24 -1.411463 5 H s + 22 -1.251104 4 H s 34 -0.988930 6 Cl s + 36 -0.703716 6 Cl py 9 -0.550861 1 C pz + 7 -0.433191 1 C px 37 0.432334 6 Cl pz + 30 0.195433 6 Cl s - Vector 20 Occ=0.000000D+00 E= 3.050932D-01 - MO Center= -3.1D-01, 6.9D-01, -4.5D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.561190D-01 + MO Center= -4.9D-01, 5.6D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.188124 1 C s 22 -1.279024 4 H s - 24 -1.257970 5 H s 20 -0.679624 3 H s - 8 -0.407974 1 C py 9 -0.276631 1 C pz - 1 -0.155993 1 C s + 24 -2.060335 5 H s 22 2.007657 4 H s + 7 -1.680482 1 C px 9 1.269074 1 C pz + 6 0.662405 1 C s 36 -0.349580 6 Cl py + 34 -0.345026 6 Cl s 35 0.294705 6 Cl px + 20 -0.284709 3 H s 37 -0.243383 6 Cl pz - Vector 21 Occ=0.000000D+00 E= 3.537036D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 4.325760D-01 + MO Center= -5.4D-01, -5.6D-01, -1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.507252 4 H s 24 -1.508011 5 H s - 7 -1.194702 1 C px 9 0.715683 1 C pz - 3 -0.267512 1 C px 8 -0.162098 1 C py - 5 0.159164 1 C pz + 34 3.304109 6 Cl s 6 -2.973873 1 C s + 36 2.478134 6 Cl py 8 1.808791 1 C py + 24 -0.961501 5 H s 9 -0.801769 1 C pz + 20 0.599865 3 H s 35 0.548196 6 Cl px + 37 -0.444355 6 Cl pz 22 -0.414123 4 H s - Vector 22 Occ=0.000000D+00 E= 3.799538D-01 - MO Center= 2.6D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 6.263745D-01 + MO Center= -1.5D-01, 3.3D-01, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.279576 3 H s 9 -1.342528 1 C pz - 7 -0.760073 1 C px 6 -0.750142 1 C s - 24 -0.669645 5 H s 22 -0.623075 4 H s - 8 -0.345350 1 C py 5 -0.217311 1 C pz + 20 4.210280 3 H s 6 -2.312348 1 C s + 9 -1.648163 1 C pz 8 -1.270359 1 C py + 7 -1.073141 1 C px 36 -0.891954 6 Cl py + 37 0.697051 6 Cl pz 15 -0.688379 2 F s + 34 -0.626448 6 Cl s 30 -0.362404 6 Cl s - Vector 23 Occ=0.000000D+00 E= 7.405183D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 6.669285D-01 + MO Center= -3.1D-01, 5.9D-01, -4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751609 6 Cl s 34 -1.604901 6 Cl s - 26 -0.420010 6 Cl s 6 -0.308217 1 C s - 32 -0.253202 6 Cl py 36 0.245611 6 Cl py - 4 -0.188303 1 C py + 30 1.287320 6 Cl s 8 1.244480 1 C py + 24 0.568869 5 H s 34 -0.506799 6 Cl s + 20 -0.454515 3 H s 7 0.441217 1 C px + 32 0.368341 6 Cl py 36 -0.355908 6 Cl py + 4 -0.332271 1 C py 22 0.319763 4 H s - Vector 24 Occ=0.000000D+00 E= 8.514063D-01 - MO Center= 1.2D-01, -9.4D-01, 6.4D-02, r^2= 3.2D+00 + Vector 24 Occ=0.000000D+00 E= 8.009288D-01 + MO Center= -7.2D-01, -7.6D-01, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.026510 6 Cl pz 37 -0.929352 6 Cl pz - 9 -0.855118 1 C pz 5 0.326630 1 C pz - 19 0.306452 3 H s 20 0.304371 3 H s - 29 -0.299721 6 Cl pz 21 -0.240633 4 H s - 7 -0.219274 1 C px 32 0.205925 6 Cl py + 34 1.627681 6 Cl s 37 -0.978174 6 Cl pz + 8 0.901598 1 C py 33 0.789363 6 Cl pz + 30 -0.722029 6 Cl s 20 -0.623265 3 H s + 31 0.523816 6 Cl px 32 0.523579 6 Cl py + 35 -0.415948 6 Cl px 24 -0.270707 5 H s - Vector 25 Occ=0.000000D+00 E= 8.550010D-01 - MO Center= 2.6D-01, -9.9D-01, 1.4D-01, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.263187D-01 + MO Center= -1.8D-01, -7.2D-01, -3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.041751 6 Cl px 35 -0.946674 6 Cl px - 7 -0.711707 1 C px 23 -0.308071 5 H s - 27 -0.303864 6 Cl px 3 0.293291 1 C px - 33 -0.227309 6 Cl pz 21 0.215352 4 H s - 24 -0.207925 5 H s 37 0.206514 6 Cl pz + 35 1.124178 6 Cl px 34 1.021794 6 Cl s + 31 -1.016124 6 Cl px 20 -0.799412 3 H s + 8 0.698811 1 C py 22 -0.585881 4 H s + 24 0.514640 5 H s 37 -0.501928 6 Cl pz + 32 0.498426 6 Cl py 7 0.479979 1 C px - Vector 26 Occ=0.000000D+00 E= 9.178385D-01 - MO Center= 2.4D-01, -1.2D+00, 1.6D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.539404D-01 + MO Center= -7.4D-01, -2.4D-01, -2.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.078132 6 Cl py 36 -1.006690 6 Cl py - 28 -0.311546 6 Cl py 31 -0.304578 6 Cl px - 35 0.289209 6 Cl px 6 -0.265701 1 C s - 33 -0.264356 6 Cl pz 37 0.253072 6 Cl pz - 4 -0.241556 1 C py 19 0.236542 3 H s + 34 2.896647 6 Cl s 20 -2.020640 3 H s + 8 1.699717 1 C py 7 1.007548 1 C px + 30 -0.985408 6 Cl s 36 0.861390 6 Cl py + 33 -0.739795 6 Cl pz 9 0.681908 1 C pz + 24 -0.541053 5 H s 32 0.397065 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.422466D-01 - MO Center= -1.0D-01, 2.5D-01, -2.2D-01, r^2= 3.5D+00 + Vector 27 Occ=0.000000D+00 E= 9.216253D-01 + MO Center= -1.5D-01, 5.3D-01, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.048546 1 C pz 7 0.851992 1 C px - 5 -0.523356 1 C pz 37 -0.468270 6 Cl pz - 3 -0.456108 1 C px 33 0.456808 6 Cl pz - 36 -0.378516 6 Cl py 19 -0.364539 3 H s - 32 0.352184 6 Cl py 23 0.350179 5 H s + 20 2.166460 3 H s 34 -0.786613 6 Cl s + 8 -0.674228 1 C py 37 -0.602892 6 Cl pz + 35 -0.549137 6 Cl px 6 -0.541910 1 C s + 15 -0.506900 2 F s 33 0.434721 6 Cl pz + 19 -0.431886 3 H s 7 0.412672 1 C px - Vector 28 Occ=0.000000D+00 E= 9.467375D-01 - MO Center= -6.3D-02, 4.3D-01, 5.0D-02, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 1.107982D+00 + MO Center= -1.4D-01, 4.4D-01, -1.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.948101 1 C px 9 -0.830489 1 C pz - 3 -0.522685 1 C px 35 -0.488921 6 Cl px - 31 0.468597 6 Cl px 21 -0.464908 4 H s - 5 0.447487 1 C pz 37 0.411047 6 Cl pz - 33 -0.397342 6 Cl pz 23 0.366788 5 H s + 7 2.139333 1 C px 9 -1.870308 1 C pz + 24 1.331378 5 H s 22 -1.086299 4 H s + 21 -0.591846 4 H s 3 -0.573106 1 C px + 5 0.544625 1 C pz 8 -0.521448 1 C py + 23 0.346229 5 H s 37 0.306578 6 Cl pz center of mass -------------- - x = 0.19629515 y = 0.23919392 z = 0.38833619 + x = -0.29234341 y = 0.13742098 z = 0.37611608 moments of inertia (a.u.) ------------------ - 899.786325531408 95.757405638380 -2.174358155518 - 95.757405638380 36.036992934882 -29.237670047361 - -2.174358155518 -29.237670047361 901.853883870482 + 299.238562149004 -89.288789585965 -80.759351788612 + -89.288789585965 194.623615935051 -105.986157311898 + -80.759351788612 -105.986157311898 231.512917911840 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.42 1.46 1.10 1.38 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 + 1 C 6 7.16 1.99 0.44 2.28 1.02 1.45 + 2 F 9 9.83 1.98 0.42 2.49 1.55 3.38 + 3 H 1 0.56 0.55 0.00 + 4 H 1 0.76 0.50 0.26 + 5 H 1 0.77 0.55 0.22 + 6 Cl 17 16.92 2.00 1.96 5.91 1.11 3.25 0.90 1.78 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -66977,19 +61327,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.686321 0.000000 6.062714 - 1 0 1 0 0.946635 0.000000 9.440746 - 1 0 0 1 -1.033492 0.000000 12.302966 + 1 1 0 0 -0.725696 0.000000 -10.961554 + 1 0 1 0 -1.024173 0.000000 6.328754 + 1 0 0 1 -2.056221 0.000000 10.666353 - 2 2 0 0 -20.082426 0.000000 13.520277 - 2 1 1 0 2.368744 0.000000 -45.012089 - 2 1 0 1 -0.122537 0.000000 3.724241 - 2 0 2 0 -43.197148 0.000000 429.148357 - 2 0 1 1 -1.255279 0.000000 15.901451 - 2 0 0 2 -20.208222 0.000000 16.146805 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.964537 0.000000 36.031405 + 2 1 1 0 -3.055187 0.000000 40.090184 + 2 1 0 1 -3.319595 0.000000 34.702640 + 2 0 2 0 -24.800281 0.000000 84.286720 + 2 0 1 1 -4.523743 0.000000 50.589165 + 2 0 0 2 -24.731235 0.000000 69.857693 NWChem Gradients Module ----------------------- @@ -67006,2300 +61353,75 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.355555 1.841750 -0.273000 0.009915 -0.041323 0.008336 - 2 F -0.167838 5.152936 0.881236 0.019963 0.035235 0.042793 - 3 H 0.580163 2.002434 1.362873 -0.030957 0.033503 -0.045588 - 4 H 0.672274 1.482836 -1.985519 -0.001015 -0.019810 -0.001655 - 5 H -2.235596 1.079530 -0.295540 0.003431 -0.019004 -0.004434 - 6 Cl 0.628809 -3.091234 0.407531 -0.001337 0.011400 0.000547 + 1 C -0.579689 0.891158 -0.808039 -0.026708 -0.713194 0.606515 + 2 F 1.186080 2.189015 2.558947 -0.044652 -0.023416 -0.095085 + 3 H 0.029512 1.619229 0.325879 -0.244027 -0.274343 -0.352155 + 4 H 0.611960 1.017966 -2.272015 -0.018557 -0.064415 0.072776 + 5 H -2.171064 1.456924 -0.426514 0.168282 -0.172413 0.040388 + 6 Cl -0.978150 -1.341967 -0.302546 0.165662 1.247781 -0.272439 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66853452007740 - neb: running bead 5 + string: finished bead 8 energy= -594.957173 + string: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36357828 1.58254156 -0.34579136 2.000 - 2 -0.02758855 5.27731098 1.15246781 1.720 - 3 0.49071314 2.14786441 1.25011741 1.300 - 4 0.64785700 1.39519786 -2.07321418 1.300 - 5 -2.28375957 0.99411858 -0.37631344 1.300 - 6 0.65861277 -2.92878197 0.49031471 2.050 + 1 -0.58017876 0.89100647 -0.80807150 2.000 + 2 1.67156583 2.53413876 3.41325106 1.720 + 3 0.19338141 1.57059909 0.63358082 1.300 + 4 0.61568821 1.03510711 -2.35052696 1.300 + 5 -2.34210927 1.62776209 -0.75658291 1.300 + 6 -1.18554855 -2.06199461 -0.32316740 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 22, 178 ) 178 - 2 ( 26, 424 ) 424 - 3 ( 8, 78 ) 78 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 110 - molecular surface = 90.610 angstrom**2 - molecular volume = 55.897 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 150.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 150.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6369790404 4.85D-04 1.61D-04 147.3 - 2 -595.6369789993 9.41D-06 4.85D-06 147.4 - 3 -595.6369791723 1.05D-06 4.10D-07 147.5 - 4 -595.6369790532 6.41D-07 3.92D-07 147.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6369790532 - (electrostatic) solvation energy = 595.6369790532 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.636979053166 - One-electron energy = -1000.602796306374 - Two-electron energy = 318.286475638020 - Nuclear repulsion energy = 80.211718872691 - COSMO energy = 6.467622742497 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0023 - 2 -25.9083 - 3 -11.2521 - 4 -10.3915 - 5 -7.8546 - 6 -7.8537 - 7 -7.8537 - 8 -1.3179 - 9 -0.9930 - 10 -0.9334 - 11 -0.6486 - 12 -0.6213 - 13 -0.4256 - 14 -0.4215 - 15 -0.4150 - 16 -0.3847 - 17 -0.3843 - 18 -0.3535 - 19 0.1245 - 20 0.3012 - 21 0.3500 - 22 0.4015 - 23 0.7386 - 24 0.8318 - 25 0.8382 - 26 0.9239 - 27 0.9401 - 28 0.9444 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.317889D+00 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814477 2 F s 10 -0.251567 2 F s - 11 0.233368 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.930392D-01 - MO Center= 1.2D-01, -5.5D-01, 7.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.430226 6 Cl s 34 0.400426 6 Cl s - 6 0.377059 1 C s 26 -0.352404 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.333966D-01 - MO Center= 3.5D-02, -1.4D-01, 5.9D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.474671 1 C s 34 -0.391784 6 Cl s - 30 -0.358995 6 Cl s 26 0.305626 6 Cl s - 2 0.186980 1 C s 1 -0.166263 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.485859D-01 - MO Center= -1.1D-01, 1.0D+00, 4.5D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345767 1 C pz 9 0.253738 1 C pz - 19 0.252918 3 H s 3 0.192202 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.212947D-01 - MO Center= -2.8D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349964 1 C px 7 0.257450 1 C px - 21 0.233533 4 H s 23 -0.229311 5 H s - 5 -0.209478 1 C pz 22 0.162923 4 H s - 24 -0.159847 5 H s 9 -0.154400 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.256036D-01 - MO Center= 9.8D-02, 8.5D-01, 3.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.333346 6 Cl py 18 0.313098 2 F pz - 36 0.305624 6 Cl py 14 0.257806 2 F pz - 17 0.228462 2 F py 8 -0.218968 1 C py - 13 0.187776 2 F py 28 -0.158206 6 Cl py - 16 0.150034 2 F px - - Vector 14 Occ=2.000000D+00 E=-4.215047D-01 - MO Center= -1.7D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536372 2 F px 12 0.439988 2 F px - 18 -0.320440 2 F pz 14 -0.262773 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.149673D-01 - MO Center= 1.2D-02, 2.3D+00, 5.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.380365 2 F pz 17 -0.342061 2 F py - 14 0.313095 2 F pz 13 -0.283864 2 F py - 16 0.281369 2 F px 12 0.232003 2 F px - 20 0.185646 3 H s 6 -0.178386 1 C s - 36 -0.161797 6 Cl py 32 -0.154759 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.846692D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.527363 6 Cl pz 33 0.517496 6 Cl pz - 29 -0.245753 6 Cl pz 35 0.208021 6 Cl px - 31 0.203574 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.842961D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.525578 6 Cl px 31 0.516925 6 Cl px - 27 -0.245325 6 Cl px 37 -0.214150 6 Cl pz - 33 -0.210734 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.534525D-01 - MO Center= 1.7D-01, 6.0D-01, 4.3D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.432870 6 Cl py 17 0.413446 2 F py - 32 -0.389591 6 Cl py 13 0.330675 2 F py - 28 0.186658 6 Cl py 18 0.167516 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.245363D-01 - MO Center= -1.5D-01, 8.7D-01, -9.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.688761 1 C py 4 0.430689 1 C py - 36 0.276169 6 Cl py 17 0.226551 2 F py - 32 0.181717 6 Cl py 7 -0.160749 1 C px - 13 0.153935 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.011530D-01 - MO Center= -3.9D-01, 6.3D-01, -5.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.143940 1 C s 22 -1.329946 4 H s - 24 -1.318673 5 H s 20 -0.453104 3 H s - 9 -0.419163 1 C pz 8 -0.251800 1 C py - 7 -0.201349 1 C px 1 -0.154596 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.499612D-01 - MO Center= -4.3D-01, 6.3D-01, -6.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.547514 4 H s 24 -1.550234 5 H s - 7 -1.236004 1 C px 9 0.728806 1 C pz - 3 -0.262809 1 C px 8 -0.165832 1 C py - 5 0.154720 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.015476D-01 - MO Center= 2.7D-01, 1.1D+00, 6.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.403098 3 H s 9 -1.321340 1 C pz - 6 -0.937304 1 C s 7 -0.723415 1 C px - 24 -0.572518 5 H s 22 -0.534249 4 H s - 8 -0.470259 1 C py 5 -0.201859 1 C pz - 15 -0.175098 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.385616D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743552 6 Cl s 34 -1.612222 6 Cl s - 26 -0.414187 6 Cl s 32 -0.322291 6 Cl py - 36 0.292580 6 Cl py 6 -0.257537 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.318025D-01 - MO Center= 1.4D-01, -8.9D-01, 8.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.946694 6 Cl pz 37 -0.840537 6 Cl pz - 9 -0.777693 1 C pz 31 0.330865 6 Cl px - 5 0.326011 1 C pz 19 0.325895 3 H s - 7 -0.297791 1 C px 32 0.292883 6 Cl py - 35 -0.293556 6 Cl px 29 -0.277156 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.381958D-01 - MO Center= 2.5D-01, -9.0D-01, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.974104 6 Cl px 35 -0.872610 6 Cl px - 7 -0.682395 1 C px 33 -0.393788 6 Cl pz - 37 0.353782 6 Cl pz 3 0.299789 1 C px - 23 -0.295402 5 H s 27 -0.284588 6 Cl px - 21 0.259270 4 H s 9 0.252899 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.239400D-01 - MO Center= 1.9D-01, -1.0D+00, 1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.158601 6 Cl py 32 1.107867 6 Cl py - 34 -0.492835 6 Cl s 30 0.451702 6 Cl s - 28 -0.313889 6 Cl py 8 -0.302306 1 C py - 21 0.298276 4 H s 23 0.286333 5 H s - 35 0.260672 6 Cl px 31 -0.252819 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.400929D-01 - MO Center= 5.2D-02, 2.7D-01, 7.7D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.249442 1 C px 35 -0.663267 6 Cl px - 3 -0.653059 1 C px 31 0.611297 6 Cl px - 23 0.451846 5 H s 9 -0.377343 1 C pz - 21 -0.350555 4 H s 37 0.210618 6 Cl pz - 5 0.200962 1 C pz 8 0.200994 1 C py - - Vector 28 Occ=0.000000D+00 E= 9.443728D-01 - MO Center= -1.5D-01, 7.3D-02, -1.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.308202 1 C pz 37 -0.699867 6 Cl pz - 5 -0.669710 1 C pz 33 0.653011 6 Cl pz - 7 0.405847 1 C px 19 -0.406116 3 H s - 21 0.291292 4 H s 20 -0.242578 3 H s - 3 -0.229827 1 C px 35 -0.221261 6 Cl px - - - center of mass - -------------- - x = 0.24626068 y = 0.31029549 z = 0.48821772 - - moments of inertia (a.u.) - ------------------ - 884.758228962434 82.709876275574 -4.033071778294 - 82.709876275574 43.187561549685 -47.726430850334 - -4.033071778294 -47.726430850334 878.585379081004 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.782424 0.000000 7.621461 - 1 0 1 0 -0.325471 0.000000 11.738936 - 1 0 0 1 -1.488119 0.000000 15.433402 - - 2 2 0 0 -19.764987 0.000000 14.050164 - 2 1 1 0 1.725374 0.000000 -37.866925 - 2 1 0 1 -0.240207 0.000000 6.087659 - 2 0 2 0 -46.325567 0.000000 419.046883 - 2 0 1 1 -3.185538 0.000000 26.460019 - 2 0 0 2 -20.534372 0.000000 22.760636 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.363578 1.582542 -0.345791 0.007578 0.011150 0.016938 - 2 F -0.027589 5.277311 1.152468 0.010880 0.012698 0.022226 - 3 H 0.490713 2.147864 1.250117 -0.025362 0.001033 -0.044036 - 4 H 0.647857 1.395198 -2.073214 -0.001888 -0.014158 0.004667 - 5 H -2.283760 0.994119 -0.376313 0.008614 -0.013205 -0.001453 - 6 Cl 0.658613 -2.928782 0.490315 0.000179 0.002482 0.001658 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63697905316576 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36653560 1.35067070 -0.40328766 2.000 - 2 0.12113004 5.37348365 1.43216979 1.720 - 3 0.38515633 2.28527159 1.10828028 1.300 - 4 0.61661779 1.29972168 -2.15438770 1.300 - 5 -2.32232907 0.90389412 -0.46262171 1.300 - 6 0.68821703 -2.74479031 0.57742796 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 26, 444 ) 444 - 3 ( 7, 47 ) 47 - 4 ( 13, 155 ) 155 - 5 ( 14, 148 ) 148 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.502 angstrom**2 - molecular volume = 55.871 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 150.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 150.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6348408397 5.80D-04 2.15D-04 148.2 - 2 -595.6348414084 3.00D-05 1.85D-05 148.2 - 3 -595.6348412123 3.69D-06 1.82D-06 148.3 - 4 -595.6348413657 1.46D-06 6.02D-07 148.4 - 5 -595.6348412458 6.92D-07 3.24D-07 148.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6348412458 - (electrostatic) solvation energy = 595.6348412458 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634841245760 - One-electron energy = -1001.803510952067 - Two-electron energy = 318.908715977357 - Nuclear repulsion energy = 80.838163806172 - COSMO energy = 6.421789922778 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0320 - 2 -25.8455 - 3 -11.2408 - 4 -10.4216 - 5 -7.8849 - 6 -7.8832 - 7 -7.8832 - 8 -1.2701 - 9 -1.0206 - 10 -0.9297 - 11 -0.6343 - 12 -0.6184 - 13 -0.4306 - 14 -0.4061 - 15 -0.4048 - 16 -0.3752 - 17 -0.3705 - 18 -0.3412 - 19 0.1201 - 20 0.3031 - 21 0.3495 - 22 0.4428 - 23 0.7344 - 24 0.8168 - 25 0.8243 - 26 0.9064 - 27 0.9427 - 28 0.9525 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.270089D+00 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820284 2 F s 10 -0.251929 2 F s - 11 0.230168 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.020611D+00 - MO Center= 1.9D-01, -7.9D-01, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.478669 6 Cl s 34 0.429593 6 Cl s - 26 -0.388414 6 Cl s 6 0.329479 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.297389D-01 - MO Center= -4.0D-02, 1.1D-01, -7.7D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535638 1 C s 34 -0.344530 6 Cl s - 30 -0.307028 6 Cl s 26 0.260797 6 Cl s - 2 0.199299 1 C s 1 -0.182107 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.343204D-01 - MO Center= -1.1D-01, 9.1D-01, -2.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.338708 1 C pz 9 0.263293 1 C pz - 19 0.250388 3 H s 3 0.178273 1 C px - 4 0.152974 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.184218D-01 - MO Center= -2.9D-01, 6.3D-01, -4.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349169 1 C px 7 0.259375 1 C px - 21 0.231271 4 H s 23 -0.229324 5 H s - 5 -0.203752 1 C pz 22 0.164226 4 H s - 24 -0.160426 5 H s 9 -0.151240 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.305978D-01 - MO Center= 2.3D-01, -6.2D-01, 2.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.466364 6 Cl py 36 0.434838 6 Cl py - 28 -0.221884 6 Cl py 8 -0.177389 1 C py - 17 0.160175 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.061365D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.498321 6 Cl pz 37 0.487152 6 Cl pz - 31 0.257301 6 Cl px 35 0.251624 6 Cl px - 29 -0.234638 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.048353D-01 - MO Center= 3.5D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.502081 6 Cl px 35 0.490785 6 Cl px - 33 -0.270913 6 Cl pz 37 -0.264781 6 Cl pz - 27 -0.236213 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.752158D-01 - MO Center= 6.3D-02, 2.8D+00, 7.5D-01, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548890 2 F px 12 0.439868 2 F px - 18 -0.318324 2 F pz 14 -0.255098 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.705316D-01 - MO Center= 7.0D-02, 2.7D+00, 7.4D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.496937 2 F pz 14 0.396714 2 F pz - 16 0.316508 2 F px 12 0.254138 2 F px - 20 0.233186 3 H s 17 -0.196090 2 F py - 6 -0.178898 1 C s 13 -0.166597 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.412317D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.534684 2 F py 13 0.429730 2 F py - 36 -0.250866 6 Cl py 6 0.219381 1 C s - 32 -0.214843 6 Cl py 18 0.198424 2 F pz - 9 0.157066 1 C pz 14 0.156541 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.200518D-01 - MO Center= -9.8D-02, 4.2D-01, -1.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.743414 1 C py 36 0.415889 6 Cl py - 4 0.406029 1 C py 32 0.236125 6 Cl py - 6 -0.190169 1 C s 7 -0.180970 1 C px - 34 0.167809 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.030760D-01 - MO Center= -4.1D-01, 5.8D-01, -6.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.099488 1 C s 22 -1.383352 4 H s - 24 -1.328558 5 H s 9 -0.546869 1 C pz - 20 -0.313757 3 H s 7 -0.268164 1 C px - 1 -0.150902 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.495176D-01 - MO Center= -4.8D-01, 5.8D-01, -6.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.578513 5 H s 22 1.533784 4 H s - 7 -1.261634 1 C px 9 0.724572 1 C pz - 3 -0.256822 1 C px 8 -0.168326 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.428167D-01 - MO Center= 2.4D-01, 1.2D+00, 6.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.458206 3 H s 9 -1.246726 1 C pz - 6 -1.086208 1 C s 8 -0.680127 1 C py - 7 -0.644104 1 C px 24 -0.472325 5 H s - 22 -0.442268 4 H s 15 -0.304104 2 F s - 17 0.270509 2 F py 5 -0.193021 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.344108D-01 - MO Center= 4.5D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724462 6 Cl s 34 -1.626174 6 Cl s - 26 -0.402862 6 Cl s 32 -0.392738 6 Cl py - 36 0.324391 6 Cl py 6 -0.219102 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.167541D-01 - MO Center= 2.2D-01, -9.4D-01, 1.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.932543 6 Cl pz 37 -0.821378 6 Cl pz - 9 -0.577872 1 C pz 32 0.384409 6 Cl py - 31 0.380469 6 Cl px 36 -0.361191 6 Cl py - 35 -0.331817 6 Cl px 19 0.309944 3 H s - 5 0.279736 1 C pz 8 -0.274075 1 C py - - Vector 25 Occ=0.000000D+00 E= 8.242710D-01 - MO Center= 2.7D-01, -9.7D-01, 2.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.980063 6 Cl px 35 -0.877555 6 Cl px - 7 -0.544914 1 C px 33 -0.464857 6 Cl pz - 37 0.418609 6 Cl pz 27 -0.285578 6 Cl px - 3 0.260262 1 C px 23 -0.258776 5 H s - 9 0.254837 1 C pz 21 0.246526 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.064340D-01 - MO Center= 1.4D-01, -7.2D-01, 6.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.215926 6 Cl py 32 -1.000874 6 Cl py - 34 0.806824 6 Cl s 30 -0.645418 6 Cl s - 8 0.635292 1 C py 35 -0.346695 6 Cl px - 9 -0.295355 1 C pz 31 0.295057 6 Cl px - 21 -0.290283 4 H s 37 -0.291508 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.426803D-01 - MO Center= 1.2D-02, 2.9D-01, 2.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.247796 1 C px 3 -0.634950 1 C px - 35 -0.614752 6 Cl px 9 -0.591424 1 C pz - 31 0.515372 6 Cl px 23 0.450354 5 H s - 21 -0.405071 4 H s 37 0.306129 6 Cl pz - 5 0.301869 1 C pz 33 -0.258425 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.525302D-01 - MO Center= -1.3D-01, 6.8D-02, -1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.273882 1 C pz 5 -0.661470 1 C pz - 37 -0.664539 6 Cl pz 7 0.565738 1 C px - 33 0.562301 6 Cl pz 8 0.433358 1 C py - 19 -0.431013 3 H s 3 -0.315052 1 C px - 35 -0.306407 6 Cl px 20 -0.261668 3 H s - - - center of mass - -------------- - x = 0.29914339 y = 0.38900146 z = 0.59487619 - - moments of inertia (a.u.) - ------------------ - 865.554009698623 68.080556599494 -6.863136811659 - 68.080556599494 52.543973479839 -67.591582356307 - -6.863136811659 -67.591582356307 849.506095565107 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.840589 0.000000 9.270091 - 1 0 1 0 -1.649459 0.000000 14.292829 - 1 0 0 1 -1.867770 0.000000 18.777348 - - 2 2 0 0 -19.592450 0.000000 14.911843 - 2 1 1 0 0.680990 0.000000 -29.643116 - 2 1 0 1 -0.437756 0.000000 9.376740 - 2 0 2 0 -47.955645 0.000000 406.619429 - 2 0 1 1 -5.398233 0.000000 38.364254 - 2 0 0 2 -21.241511 0.000000 31.187721 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.366536 1.350671 -0.403288 -0.008465 0.055063 -0.013285 - 2 F 0.121130 5.373484 1.432170 0.001539 0.003136 0.004407 - 3 H 0.385156 2.285272 1.108280 -0.014754 -0.025403 -0.032661 - 4 H 0.616618 1.299722 -2.154388 -0.001012 -0.007647 0.006156 - 5 H -2.322329 0.903894 -0.462622 0.020466 -0.014041 0.032652 - 6 Cl 0.688217 -2.744790 0.577428 0.002226 -0.011109 0.002730 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63484124576030 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38329359 1.18238864 -0.46736977 2.000 - 2 0.28885181 5.45537246 1.74263551 1.720 - 3 0.27145293 2.38652525 0.94390964 1.300 - 4 0.57617424 1.18730924 -2.24216525 1.300 - 5 -2.36095902 0.80049500 -0.56912765 1.300 - 6 0.73003015 -2.54383916 0.68969849 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 177 ) 177 - 2 ( 28, 464 ) 464 - 3 ( 5, 25 ) 25 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 461 ) 461 - number of -cosmo- surface points = 110 - molecular surface = 90.011 angstrom**2 - molecular volume = 55.532 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 151.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 151.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.881D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6424879089 6.16D-04 2.42D-04 149.1 - 2 -595.6424880318 1.32D-05 9.80D-06 149.2 - 3 -595.6424880461 2.29D-06 1.70D-06 149.2 - 4 -595.6424879058 6.63D-07 3.77D-07 149.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6424879058 - (electrostatic) solvation energy = 595.6424879058 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.642487905844 - One-electron energy = -1003.195701817328 - Two-electron energy = 319.547816136364 - Nuclear repulsion energy = 81.595822756510 - COSMO energy = 6.409575018610 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8213 - 3 -11.2269 - 4 -10.4454 - 5 -7.9089 - 6 -7.9065 - 7 -7.9065 - 8 -1.2489 - 9 -1.0469 - 10 -0.9216 - 11 -0.6178 - 12 -0.6089 - 13 -0.4505 - 14 -0.4217 - 15 -0.4199 - 16 -0.3562 - 17 -0.3543 - 18 -0.3329 - 19 0.1331 - 20 0.3055 - 21 0.3480 - 22 0.4807 - 23 0.7315 - 24 0.8105 - 25 0.8168 - 26 0.8845 - 27 0.9467 - 28 0.9596 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.248949D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.822434 2 F s 10 -0.252342 2 F s - 11 0.229652 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.046883D+00 - MO Center= 2.2D-01, -8.2D-01, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.498871 6 Cl s 34 0.430550 6 Cl s - 26 -0.401436 6 Cl s 6 0.313917 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.216129D-01 - MO Center= -8.0D-02, 1.7D-01, -1.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.570208 1 C s 34 -0.328077 6 Cl s - 30 -0.287417 6 Cl s 26 0.241993 6 Cl s - 2 0.194922 1 C s 1 -0.186642 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.177969D-01 - MO Center= -1.4D-01, 8.2D-01, -4.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.309161 1 C pz 9 0.256568 1 C pz - 19 0.244568 3 H s 4 0.187351 1 C py - 3 0.181121 1 C px 8 0.150831 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.088549D-01 - MO Center= -2.8D-01, 5.3D-01, -4.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.331430 1 C px 7 0.253282 1 C px - 21 0.233309 4 H s 23 -0.217248 5 H s - 5 -0.215447 1 C pz 22 0.170817 4 H s - 9 -0.166585 1 C pz 24 -0.160434 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.504602D-01 - MO Center= 2.5D-01, -7.9D-01, 2.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.473836 6 Cl py 36 0.418247 6 Cl py - 28 -0.224758 6 Cl py 8 -0.184291 1 C py - 4 -0.155965 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.216764D-01 - MO Center= 3.7D-01, -1.2D+00, 3.7D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.487536 6 Cl pz 37 0.460807 6 Cl pz - 31 0.267979 6 Cl px 35 0.253479 6 Cl px - 29 -0.227881 6 Cl pz 32 0.156656 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.198621D-01 - MO Center= 3.6D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.499235 6 Cl px 35 0.472313 6 Cl px - 33 -0.292371 6 Cl pz 37 -0.276417 6 Cl pz - 27 -0.233117 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.561725D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.563899 2 F px 12 0.448436 2 F px - 18 -0.300687 2 F pz 14 -0.239294 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.543372D-01 - MO Center= 1.5D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.530103 2 F pz 14 0.419057 2 F pz - 16 0.305842 2 F px 12 0.242782 2 F px - 17 -0.180315 2 F py 13 -0.150860 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.328799D-01 - MO Center= 1.5D-01, 2.5D+00, 8.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.552845 2 F py 13 0.449866 2 F py - 6 0.296056 1 C s 20 -0.264378 3 H s - 9 0.194486 1 C pz 18 0.189043 2 F pz - 14 0.152873 2 F pz 36 -0.150221 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.331174D-01 - MO Center= -5.0D-02, 1.3D-01, -8.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.780309 1 C py 36 0.536587 6 Cl py - 6 -0.403099 1 C s 4 0.364734 1 C py - 34 0.275886 6 Cl s 32 0.265493 6 Cl py - 7 -0.215497 1 C px 9 -0.202343 1 C pz - 37 -0.162597 6 Cl pz 35 -0.156999 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.054663D-01 - MO Center= -4.8D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.043901 1 C s 24 -1.384515 5 H s - 22 -1.357344 4 H s 9 -0.619747 1 C pz - 7 -0.357704 1 C px 20 -0.219115 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.479588D-01 - MO Center= -4.5D-01, 5.2D-01, -7.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.551370 4 H s 24 -1.525194 5 H s - 7 -1.255765 1 C px 9 0.728782 1 C pz - 3 -0.251309 1 C px 8 -0.162836 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.806769D-01 - MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.419870 3 H s 6 -1.139747 1 C s - 9 -1.139744 1 C pz 8 -0.846252 1 C py - 7 -0.550549 1 C px 24 -0.385088 5 H s - 22 -0.364256 4 H s 15 -0.348258 2 F s - 17 0.327046 2 F py 5 -0.187451 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.315432D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705619 6 Cl s 34 -1.647842 6 Cl s - 32 -0.434879 6 Cl py 26 -0.391664 6 Cl s - 36 0.325645 6 Cl py 6 -0.198775 1 C s - 8 -0.158698 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.104597D-01 - MO Center= 2.8D-01, -9.7D-01, 2.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.919047 6 Cl pz 37 -0.811199 6 Cl pz - 32 0.490771 6 Cl py 36 -0.480959 6 Cl py - 31 0.400398 6 Cl px 9 -0.395270 1 C pz - 35 -0.346956 6 Cl px 8 -0.286673 1 C py - 19 0.284164 3 H s 29 -0.267489 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.168278D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.997334 6 Cl px 35 -0.902375 6 Cl px - 33 -0.512893 6 Cl pz 37 0.466609 6 Cl pz - 7 -0.405792 1 C px 27 -0.289321 6 Cl px - 23 -0.228782 5 H s 21 0.223244 4 H s - 3 0.216362 1 C px 9 0.209591 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.845326D-01 - MO Center= 1.4D-01, -6.3D-01, 9.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.240369 6 Cl py 34 1.051977 6 Cl s - 32 -0.896770 6 Cl py 8 0.846781 1 C py - 30 -0.761135 6 Cl s 37 -0.486048 6 Cl pz - 35 -0.440443 6 Cl px 33 0.378989 6 Cl pz - 4 -0.338092 1 C py 31 0.336975 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.467303D-01 - MO Center= -2.9D-02, 3.3D-01, -5.7D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.249662 1 C px 9 -0.673191 1 C pz - 3 -0.639555 1 C px 35 -0.582329 6 Cl px - 23 0.458149 5 H s 21 -0.441913 4 H s - 31 0.437513 6 Cl px 5 0.346248 1 C pz - 37 0.321985 6 Cl pz 33 -0.244387 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.595579D-01 - MO Center= -1.5D-01, 1.3D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268584 1 C pz 5 -0.667107 1 C pz - 7 0.626761 1 C px 37 -0.586273 6 Cl pz - 8 0.545716 1 C py 33 0.441112 6 Cl pz - 19 -0.431191 3 H s 3 -0.342795 1 C px - 35 -0.281879 6 Cl px 21 0.275711 4 H s - - - center of mass - -------------- - x = 0.36079256 y = 0.48246254 z = 0.72089135 - - moments of inertia (a.u.) - ------------------ - 847.611651128954 53.012297341370 -11.686112620684 - 53.012297341370 66.417410637656 -87.761989826146 - -11.686112620684 -87.761989826146 819.255276860156 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.48 1.21 1.48 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.891127 0.000000 11.197085 - 1 0 1 0 -2.573098 0.000000 17.321748 - 1 0 0 1 -2.169361 0.000000 22.736992 - - 2 2 0 0 -19.615051 0.000000 16.672241 - 2 1 1 0 -0.402450 0.000000 -20.665421 - 2 1 0 1 -0.750059 0.000000 14.472658 - 2 0 2 0 -48.193216 0.000000 393.993055 - 2 0 1 1 -7.353359 0.000000 51.553598 - 2 0 0 2 -22.185364 0.000000 42.970418 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.383294 1.182389 -0.467370 0.001654 0.050098 0.014035 - 2 F 0.288852 5.455372 1.742636 -0.001330 0.004610 -0.000581 - 3 H 0.271453 2.386525 0.943910 -0.008066 -0.031732 -0.023169 - 4 H 0.576174 1.187309 -2.242165 0.000142 -0.003872 0.004218 - 5 H -2.360959 0.800495 -0.569128 0.004528 -0.004288 0.002292 - 6 Cl 0.730030 -2.543839 0.689698 0.003072 -0.014816 0.003205 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64248790584418 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41606901 1.07663562 -0.55207054 2.000 - 2 0.45734420 5.53445885 2.05629180 1.720 - 3 0.16025971 2.45244273 0.77785085 1.300 - 4 0.53423868 1.07203081 -2.33362574 1.300 - 5 -2.39338335 0.68520417 -0.67207029 1.300 - 6 0.77986629 -2.35252074 0.82120488 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 183 ) 183 - 2 ( 28, 481 ) 481 - 3 ( 3, 5 ) 5 - 4 ( 14, 161 ) 161 - 5 ( 14, 153 ) 153 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 106 - molecular surface = 90.113 angstrom**2 - molecular volume = 55.618 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 152.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 152.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.846D+04 #integrals = 1.755D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6491918740 4.37D-04 1.79D-04 149.9 - 2 -595.6491924324 7.99D-06 5.18D-06 150.0 - 3 -595.6491922744 2.10D-06 1.31D-06 150.1 - 4 -595.6491921761 6.19D-07 3.77D-07 150.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6491921761 - (electrostatic) solvation energy = 595.6491921761 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649192176119 - One-electron energy = -1003.796351759155 - Two-electron energy = 319.777194653176 - Nuclear repulsion energy = 81.936107133301 - COSMO energy = 6.433857796559 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0671 - 2 -25.8148 - 3 -11.2223 - 4 -10.4585 - 5 -7.9221 - 6 -7.9193 - 7 -7.9193 - 8 -1.2413 - 9 -1.0658 - 10 -0.9174 - 11 -0.6108 - 12 -0.6064 - 13 -0.4668 - 14 -0.4294 - 15 -0.4275 - 16 -0.3505 - 17 -0.3500 - 18 -0.3316 - 19 0.1463 - 20 0.3074 - 21 0.3467 - 22 0.4819 - 23 0.7304 - 24 0.8091 - 25 0.8133 - 26 0.8725 - 27 0.9469 - 28 0.9622 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.241253D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824773 2 F s 10 -0.252799 2 F s - 11 0.229839 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.065833D+00 - MO Center= 2.4D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.502656 6 Cl s 34 0.419856 6 Cl s - 26 -0.402206 6 Cl s 6 0.317802 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.174434D-01 - MO Center= -9.3D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.580506 1 C s 34 -0.331460 6 Cl s - 30 -0.289124 6 Cl s 26 0.241278 6 Cl s - 2 0.188869 1 C s 1 -0.186101 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.108154D-01 - MO Center= -1.5D-01, 7.4D-01, -9.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.293518 1 C pz 9 0.250098 1 C pz - 19 0.241671 3 H s 4 0.211331 1 C py - 8 0.179953 1 C py 3 0.165473 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.064272D-01 - MO Center= -2.8D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.328024 1 C px 7 0.257534 1 C px - 21 0.228440 4 H s 23 -0.213516 5 H s - 5 -0.209496 1 C pz 9 -0.166322 1 C pz - 22 0.167109 4 H s 24 -0.157893 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.667928D-01 - MO Center= 2.5D-01, -7.5D-01, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.455171 6 Cl py 36 0.379036 6 Cl py - 28 -0.215225 6 Cl py 8 -0.193445 1 C py - 4 -0.174390 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.293728D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.472002 6 Cl pz 37 0.437994 6 Cl pz - 31 0.252186 6 Cl px 35 0.234294 6 Cl px - 32 0.225315 6 Cl py 29 -0.219617 6 Cl pz - 36 0.209469 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.275122D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501139 6 Cl px 35 0.466081 6 Cl px - 33 -0.293975 6 Cl pz 37 -0.273046 6 Cl pz - 27 -0.232994 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.505383D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.636195 2 F px 12 0.504927 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.499609D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.586493 2 F pz 14 0.464471 2 F pz - 17 -0.251129 2 F py 13 -0.202306 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.315845D-01 - MO Center= 2.2D-01, 2.6D+00, 9.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.537903 2 F py 13 0.439353 2 F py - 20 -0.317991 3 H s 6 0.312895 1 C s - 18 0.228871 2 F pz 9 0.187687 1 C pz - 14 0.187418 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.463000D-01 - MO Center= -2.1D-02, -4.1D-03, -6.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.782461 1 C py 36 0.605136 6 Cl py - 6 -0.571327 1 C s 34 0.365741 6 Cl s - 4 0.329784 1 C py 9 -0.279571 1 C pz - 32 0.270676 6 Cl py 7 -0.259989 1 C px - 37 -0.238146 6 Cl pz 35 -0.207301 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.074191D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.020227 1 C s 24 -1.396299 5 H s - 22 -1.354059 4 H s 9 -0.653647 1 C pz - 7 -0.385153 1 C px 20 -0.191357 3 H s - 30 0.164230 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.467128D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553206 4 H s 24 -1.512480 5 H s - 7 -1.257751 1 C px 9 0.730229 1 C pz - 3 -0.247402 1 C px 8 -0.165597 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.819441D-01 - MO Center= 9.6D-02, 1.2D+00, 4.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.279518 3 H s 6 -1.064703 1 C s - 9 -1.033392 1 C pz 8 -0.905371 1 C py - 7 -0.471421 1 C px 24 -0.351219 5 H s - 22 -0.342589 4 H s 15 -0.308073 2 F s - 17 0.304486 2 F py 5 -0.183594 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.303682D-01 - MO Center= 5.2D-01, -1.5D+00, 5.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.694912 6 Cl s 34 -1.670058 6 Cl s - 32 -0.443711 6 Cl py 26 -0.384593 6 Cl s - 36 0.307330 6 Cl py 8 -0.196079 1 C py - 33 0.184911 6 Cl pz 6 -0.179575 1 C s - 31 0.160245 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.090715D-01 - MO Center= 3.3D-01, -9.6D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.902789 6 Cl pz 37 -0.801873 6 Cl pz - 32 0.584256 6 Cl py 36 -0.574672 6 Cl py - 31 0.383177 6 Cl px 35 -0.332810 6 Cl px - 9 -0.291285 1 C pz 8 -0.273426 1 C py - 19 0.261518 3 H s 29 -0.261754 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.132739D-01 - MO Center= 3.4D-01, -9.9D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.010737 6 Cl px 35 -0.922254 6 Cl px - 33 -0.526134 6 Cl pz 37 0.483120 6 Cl pz - 7 -0.331874 1 C px 27 -0.292294 6 Cl px - 23 -0.212110 5 H s 21 0.208649 4 H s - 3 0.191180 1 C px 9 0.177686 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.725230D-01 - MO Center= 1.7D-01, -6.3D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.242180 6 Cl py 34 1.200365 6 Cl s - 8 0.916678 1 C py 32 -0.837292 6 Cl py - 30 -0.819744 6 Cl s 37 -0.624329 6 Cl pz - 35 -0.518337 6 Cl px 33 0.453773 6 Cl pz - 31 0.371291 6 Cl px 4 -0.340292 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.469434D-01 - MO Center= -5.4D-02, 3.5D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272648 1 C px 9 -0.677403 1 C pz - 3 -0.654784 1 C px 35 -0.572756 6 Cl px - 23 0.470296 5 H s 21 -0.450463 4 H s - 31 0.396003 6 Cl px 5 0.345700 1 C pz - 37 0.313169 6 Cl pz 33 -0.218806 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.622161D-01 - MO Center= -1.8D-01, 1.5D-01, -2.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.269057 1 C pz 5 -0.666208 1 C pz - 8 0.657100 1 C py 7 0.594241 1 C px - 37 -0.532949 6 Cl pz 19 -0.444147 3 H s - 33 0.363524 6 Cl pz 36 -0.339014 6 Cl py - 3 -0.322894 1 C px 21 0.293812 4 H s - - - center of mass - -------------- - x = 0.42404002 y = 0.58041373 z = 0.85392232 - - moments of inertia (a.u.) - ------------------ - 837.634270298374 39.102650593765 -18.527141357672 - 39.102650593765 84.818050050781 -106.265062665152 - -18.527141357672 -106.265062665152 794.816839790376 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.002334 0.000000 13.178526 - 1 0 1 0 -3.152912 0.000000 20.486768 - 1 0 0 1 -2.495768 0.000000 26.926841 - - 2 2 0 0 -19.686767 0.000000 19.299786 - 2 1 1 0 -1.392941 0.000000 -11.770640 - 2 1 0 1 -1.155813 0.000000 21.215872 - 2 0 2 0 -48.502397 0.000000 384.344224 - 2 0 1 1 -9.154092 0.000000 64.960973 - 2 0 0 2 -23.259027 0.000000 57.850671 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.416069 1.076636 -0.552071 -0.001146 0.035471 0.004027 - 2 F 0.457344 5.534459 2.056292 -0.000574 0.008683 0.000890 - 3 H 0.160260 2.452443 0.777851 -0.003639 -0.025855 -0.013661 - 4 H 0.534239 1.072031 -2.333626 -0.000102 -0.002756 0.004012 - 5 H -2.393383 0.685204 -0.672070 0.003990 -0.003382 0.001988 - 6 Cl 0.779866 -2.352521 0.821205 0.001472 -0.012161 0.002745 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64919217611862 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45162983 0.98008847 -0.63105739 2.000 - 2 0.62103455 5.62000430 2.36259645 1.720 - 3 0.05896416 2.49764668 0.61532756 1.300 - 4 0.49064598 0.95852977 -2.42692828 1.300 - 5 -2.43423968 0.57804503 -0.77285946 1.300 - 6 0.83748133 -2.16606281 0.95050208 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 194 ) 194 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 445 ) 445 - number of -cosmo- surface points = 106 - molecular surface = 91.619 angstrom**2 - molecular volume = 56.503 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 153.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 153.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.806D+04 #integrals = 1.727D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6507328677 1.90D-04 7.04D-05 150.8 - 2 -595.6507329275 3.48D-06 1.89D-06 150.9 - 3 -595.6507325069 2.46D-06 1.34D-06 151.0 - 4 -595.6507324363 8.39D-07 5.53D-07 151.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6507324363 - (electrostatic) solvation energy = 595.6507324363 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650732436339 - One-electron energy = -1003.854020494050 - Two-electron energy = 319.766966267162 - Nuclear repulsion energy = 82.021871504049 - COSMO energy = 6.414450286501 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0752 - 2 -25.8068 - 3 -11.2225 - 4 -10.4677 - 5 -7.9314 - 6 -7.9282 - 7 -7.9281 - 8 -1.2324 - 9 -1.0816 - 10 -0.9139 - 11 -0.6061 - 12 -0.6048 - 13 -0.4820 - 14 -0.4336 - 15 -0.4324 - 16 -0.3432 - 17 -0.3430 - 18 -0.3272 - 19 0.1595 - 20 0.3077 - 21 0.3435 - 22 0.4575 - 23 0.7297 - 24 0.8088 - 25 0.8102 - 26 0.8653 - 27 0.9497 - 28 0.9656 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.232390D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.828528 2 F s 10 -0.253288 2 F s - 11 0.229666 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081604D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.504488 6 Cl s 34 0.408555 6 Cl s - 26 -0.401730 6 Cl s 6 0.321206 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.139284D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.584969 1 C s 34 -0.337016 6 Cl s - 30 -0.291870 6 Cl s 26 0.242018 6 Cl s - 1 -0.184908 1 C s 2 0.184149 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.061005D-01 - MO Center= -2.2D-01, 6.4D-01, -1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.250012 1 C pz 19 0.234190 3 H s - 4 0.230162 1 C py 9 0.218448 1 C pz - 8 0.202156 1 C py 3 0.194425 1 C px - 7 0.163676 1 C px 23 -0.158794 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.048207D-01 - MO Center= -2.4D-01, 3.9D-01, -5.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.301841 1 C px 7 0.242623 1 C px - 5 -0.239265 1 C pz 21 0.235358 4 H s - 9 -0.196889 1 C pz 23 -0.190180 5 H s - 22 0.171224 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.820406D-01 - MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.423574 6 Cl py 36 0.331836 6 Cl py - 8 -0.200948 1 C py 28 -0.199694 6 Cl py - 33 -0.192527 6 Cl pz 4 -0.187515 1 C py - 31 -0.160945 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.336271D-01 - MO Center= 4.0D-01, -9.8D-01, 4.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.425121 6 Cl pz 37 0.390130 6 Cl pz - 32 0.296548 6 Cl py 36 0.271837 6 Cl py - 31 0.263698 6 Cl px 35 0.242509 6 Cl px - 29 -0.197097 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.324100D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.483326 6 Cl px 35 0.444420 6 Cl px - 33 -0.324976 6 Cl pz 37 -0.298406 6 Cl pz - 27 -0.223993 6 Cl px 29 0.150588 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.432203D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634358 2 F px 12 0.502947 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.430243D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.555470 2 F pz 14 0.440161 2 F pz - 17 -0.320289 2 F py 13 -0.254703 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.271938D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.514748 2 F py 13 0.417549 2 F py - 20 -0.332642 3 H s 6 0.300423 1 C s - 18 0.287604 2 F pz 14 0.233747 2 F pz - 8 0.168877 1 C py 9 0.163462 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.594578D-01 - MO Center= 5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.767896 1 C py 6 0.738326 1 C s - 36 -0.644396 6 Cl py 34 -0.448000 6 Cl s - 9 0.350392 1 C pz 37 0.321679 6 Cl pz - 4 -0.300375 1 C py 7 0.296545 1 C px - 32 -0.264049 6 Cl py 35 0.262123 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.076825D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.988172 1 C s 24 -1.385611 5 H s - 22 -1.347578 4 H s 9 -0.677851 1 C pz - 7 -0.397873 1 C px 20 -0.200896 3 H s - 30 0.174708 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.435002D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.534354 4 H s 24 -1.499034 5 H s - 7 -1.253218 1 C px 9 0.722168 1 C pz - 3 -0.246653 1 C px 8 -0.162291 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.575180D-01 - MO Center= 3.2D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.118506 3 H s 6 -0.956612 1 C s - 8 -0.928226 1 C py 9 -0.932723 1 C pz - 7 -0.410764 1 C px 24 -0.346213 5 H s - 22 -0.340033 4 H s 17 0.247498 2 F py - 15 -0.234865 2 F s 4 -0.179445 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.296645D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.692863 6 Cl s 34 -1.700777 6 Cl s - 32 -0.434608 6 Cl py 26 -0.380099 6 Cl s - 36 0.275326 6 Cl py 33 0.221905 6 Cl pz - 8 -0.217877 1 C py 31 0.182542 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.087850D-01 - MO Center= 3.8D-01, -9.5D-01, 4.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.820248 6 Cl pz 37 -0.739000 6 Cl pz - 32 0.673699 6 Cl py 36 -0.651736 6 Cl py - 31 0.475644 6 Cl px 35 -0.425211 6 Cl px - 29 -0.236922 6 Cl pz 19 0.232956 3 H s - 8 -0.227830 1 C py 9 -0.198362 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.101855D-01 - MO Center= 3.6D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972817 6 Cl px 35 -0.896631 6 Cl px - 33 -0.629300 6 Cl pz 37 0.579277 6 Cl pz - 27 -0.280630 6 Cl px 7 -0.263102 1 C px - 21 0.207092 4 H s 23 -0.191063 5 H s - 29 0.181557 6 Cl pz 9 0.170166 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.652958D-01 - MO Center= 2.3D-01, -6.6D-01, 2.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.315061 6 Cl s 36 1.253109 6 Cl py - 8 0.899978 1 C py 30 -0.864727 6 Cl s - 32 -0.816298 6 Cl py 37 -0.734262 6 Cl pz - 35 -0.576299 6 Cl px 33 0.503197 6 Cl pz - 31 0.390807 6 Cl px 9 -0.385734 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.496595D-01 - MO Center= -8.3D-02, 3.5D-01, -8.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270030 1 C px 9 -0.716146 1 C pz - 3 -0.656731 1 C px 35 -0.564752 6 Cl px - 23 0.468590 5 H s 21 -0.465530 4 H s - 5 0.368757 1 C pz 31 0.362950 6 Cl px - 37 0.319094 6 Cl pz 33 -0.206392 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.655992D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.222671 1 C pz 8 0.785003 1 C py - 5 -0.638755 1 C pz 7 0.592568 1 C px - 37 -0.477961 6 Cl pz 19 -0.469456 3 H s - 36 -0.383160 6 Cl py 4 -0.363480 1 C py - 3 -0.315002 1 C px 33 0.297085 6 Cl pz - - - center of mass - -------------- - x = 0.48942068 y = 0.67912339 z = 0.98485912 - - moments of inertia (a.u.) - ------------------ - 833.799623883095 26.164544333742 -26.609990158107 - 26.164544333742 106.414039974607 -125.449925014326 - -26.609990158107 -125.449925014326 775.373127114586 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.49 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.134122 0.000000 15.232085 - 1 0 1 0 -3.616731 0.000000 23.671723 - 1 0 0 1 -2.824362 0.000000 31.051099 - - 2 2 0 0 -19.803741 0.000000 22.788080 - 2 1 1 0 -2.358083 0.000000 -2.872033 - 2 1 0 1 -1.628652 0.000000 29.174629 - 2 0 2 0 -49.204499 0.000000 377.275707 - 2 0 1 1 -11.008663 0.000000 79.552705 - 2 0 0 2 -24.471693 0.000000 74.850800 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.451630 0.980088 -0.631057 -0.003944 0.010721 -0.009308 - 2 F 0.621035 5.620004 2.362596 0.001626 0.010904 0.004744 - 3 H 0.058964 2.497647 0.615328 -0.001951 -0.015067 -0.007331 - 4 H 0.490646 0.958530 -2.426928 0.000464 -0.001804 0.000682 - 5 H -2.434240 0.578045 -0.772859 0.000749 -0.002381 0.000548 - 6 Cl 0.837481 -2.166063 0.950502 0.003055 -0.002373 0.010665 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.37 | - ---------------------------------------- - | WALL | 0.08 | 0.37 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65073243633879 - neb: reducing timestep= 2.5000000000000005E-002 - neb: sum0a,sum0b,sum0,sum0_old= 2.4984858511895667E-002 2.5236320556140286E-002 2.5236320556140286E-002 2.4984858511895667E-002 5 F 3.1250000000000006E-003 - neb: sum,sum0,sum0_old= 2.4984858511895667E-002 2.5236320556140286E-002 2.4984858511895667E-002 - neb: ||,= 1.5806599416666338E-002 2.4984858511895667E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28975421 2.21534898 -0.07127042 2.000 - 2 -0.48872737 4.96722764 0.28162060 1.720 - 3 0.73812632 1.82392745 1.57270968 1.300 - 4 0.74072130 1.68009721 -1.75878408 1.300 - 5 -2.10652743 1.27173641 -0.08419679 1.300 - 6 0.52841790 -3.49008627 0.15750197 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 175 ) 175 - 2 ( 24, 361 ) 361 - 3 ( 9, 134 ) 134 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 4, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 number of -cosmo- surface points = 105 - molecular surface = 90.271 angstrom**2 - molecular volume = 55.740 angstrom**3 - G(cav/disp) = 1.311 kcal/mol + molecular surface = 100.358 angstrom**2 + molecular volume = 62.130 angstrom**3 + G(cav/disp) = 1.362 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -69335,7 +61457,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 154.5s + Forming initial guess at 154.8s Loading old vectors from job with title : @@ -69343,7 +61465,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 154.5s + Starting SCF solution at 154.8s @@ -69356,282 +61478,284 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.677D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7542979074 1.63D-04 4.43D-05 151.7 - 2 -595.7542977142 2.05D-06 5.49D-07 151.7 - 3 -595.7542978997 6.93D-07 2.30D-07 151.8 + 1 -595.5674033275 3.58D-01 8.93D-02 154.8 + 2 -595.5767040943 2.40D-02 8.08D-03 154.9 + 3 -595.5767741440 1.15D-03 5.94D-04 155.0 + 4 -595.5767743735 1.77D-04 9.76D-05 155.2 + 5 -595.5767743816 2.90D-05 1.58D-05 155.4 + 6 -595.5767743791 4.79D-06 2.56D-06 155.6 + 7 -595.5767743803 7.88D-07 4.31D-07 155.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7542978997 - (electrostatic) solvation energy = 595.7542978997 (******** kcal/mol) + sol phase energy = -595.5767743803 + (electrostatic) solvation energy = 595.5767743803 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.754297899704 - One-electron energy = -1001.655162913365 - Two-electron energy = 318.306882901283 - Nuclear repulsion energy = 81.069661760916 - COSMO energy = 6.524320351462 + Total SCF energy = -595.576774380331 + One-electron energy = -1033.052862087861 + Two-electron energy = 334.214403612763 + Nuclear repulsion energy = 96.411546562252 + COSMO energy = 6.850137532515 - Time for solution = 0.2s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -103.9727 - 2 -26.0988 - 3 -11.2221 - 4 -10.3617 - 5 -7.8245 - 6 -7.8245 - 7 -7.8245 - 8 -1.5157 - 9 -0.9485 - 10 -0.9267 - 11 -0.6552 - 12 -0.6419 - 13 -0.6022 - 14 -0.5083 - 15 -0.5081 - 16 -0.3629 - 17 -0.3627 - 18 -0.3595 - 19 0.3004 - 20 0.3284 - 21 0.3639 - 22 0.3811 - 23 0.7403 - 24 0.8681 - 25 0.8701 - 26 0.8763 - 27 0.9491 - 28 0.9589 + 1 -104.0722 + 2 -25.8078 + 3 -11.1429 + 4 -10.4754 + 5 -7.9401 + 6 -7.9345 + 7 -7.9344 + 8 -1.2375 + 9 -1.1861 + 10 -0.8976 + 11 -0.6505 + 12 -0.6259 + 13 -0.5455 + 14 -0.4257 + 15 -0.4202 + 16 -0.3460 + 17 -0.3457 + 18 -0.3241 + 19 0.2883 + 20 0.3316 + 21 0.3622 + 22 0.5340 + 23 0.7584 + 24 0.8101 + 25 0.8175 + 26 0.8222 + 27 0.9082 + 28 0.9872 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.485357D-01 - MO Center= 1.4D-01, -8.5D-01, 5.3D-02, r^2= 3.0D+00 + Vector 8 Occ=2.000000D+00 E=-1.237474D+00 + MO Center= 8.6D-01, 1.3D+00, 1.8D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.455517 6 Cl s 30 0.452710 6 Cl s - 26 -0.378510 6 Cl s 6 0.321912 1 C s + 15 0.816473 2 F s 10 -0.250602 2 F s + 11 0.227796 2 F s - Vector 10 Occ=2.000000D+00 E=-9.267423D-01 - MO Center= -7.6D-05, 2.1D-01, 2.7D-02, r^2= 3.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.186090D+00 + MO Center= -4.9D-01, -4.4D-01, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.480883 1 C s 34 -0.335118 6 Cl s - 30 -0.319597 6 Cl s 26 0.270380 6 Cl s - 15 -0.221117 2 F s 2 0.175573 1 C s - 1 -0.165920 1 C s + 30 0.472587 6 Cl s 6 0.420766 1 C s + 26 -0.367987 6 Cl s 34 0.278603 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.551728D-01 - MO Center= -1.9D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 + Vector 10 Occ=2.000000D+00 E=-8.975638D-01 + MO Center= -4.1D-01, 9.5D-03, -2.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.311101 2 F pz 14 0.288371 2 F pz - 5 0.242779 1 C pz 9 0.215155 1 C pz - 16 0.204154 2 F px 12 0.188487 2 F px - 19 0.153466 3 H s + 6 0.581772 1 C s 34 -0.431065 6 Cl s + 30 -0.349134 6 Cl s 26 0.280899 6 Cl s + 1 -0.169368 1 C s 2 0.159005 1 C s - Vector 12 Occ=2.000000D+00 E=-6.419039D-01 - MO Center= -2.4D-01, 1.9D+00, -6.1D-03, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.504889D-01 + MO Center= -3.3D-01, 3.0D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.352843 2 F px 12 0.326197 2 F px - 7 0.230930 1 C px 3 0.226254 1 C px - 18 -0.209767 2 F pz 14 -0.193895 2 F pz + 3 0.292856 1 C px 7 0.251719 1 C px + 21 0.214453 4 H s 5 -0.202286 1 C pz + 9 -0.185711 1 C pz 23 -0.178924 5 H s + 31 0.179484 6 Cl px - Vector 13 Occ=2.000000D+00 E=-6.021887D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.259358D-01 + MO Center= -3.2D-01, 2.6D-01, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.463363 2 F py 13 0.389598 2 F py - 4 -0.256180 1 C py 18 0.186631 2 F pz - 14 0.162483 2 F pz 8 -0.155846 1 C py + 5 0.294146 1 C pz 9 0.261223 1 C pz + 19 0.217622 3 H s 3 0.216094 1 C px + 33 0.213252 6 Cl pz 7 0.185044 1 C px - Vector 14 Occ=2.000000D+00 E=-5.083349D-01 - MO Center= -2.8D-01, 1.7D+00, 1.4D-01, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-5.455310D-01 + MO Center= -5.6D-01, -5.5D-01, -3.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.428689 2 F px 12 0.361894 2 F px - 3 -0.279527 1 C px 24 0.214324 5 H s - 23 0.196595 5 H s 19 -0.175583 3 H s - 20 -0.156377 3 H s 18 0.154603 2 F pz + 32 0.472880 6 Cl py 34 -0.296689 6 Cl s + 4 -0.293539 1 C py 8 -0.248981 1 C py + 36 0.238621 6 Cl py 28 -0.218597 6 Cl py + 31 0.158767 6 Cl px - Vector 15 Occ=2.000000D+00 E=-5.080839D-01 - MO Center= -8.9D-02, 1.7D+00, -4.7D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.257482D-01 + MO Center= -5.0D-01, -7.9D-01, -2.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.414148 2 F pz 14 0.350038 2 F pz - 5 -0.276723 1 C pz 22 0.230718 4 H s - 21 0.210905 4 H s + 33 0.494657 6 Cl pz 37 0.456611 6 Cl pz + 31 -0.242533 6 Cl px 29 -0.227095 6 Cl pz + 35 -0.225487 6 Cl px 22 0.159120 4 H s - Vector 16 Occ=2.000000D+00 E=-3.629344D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.202491D-01 + MO Center= -5.4D-01, -6.8D-01, -8.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580683 6 Cl pz 33 0.549820 6 Cl pz - 29 -0.263164 6 Cl pz + 31 0.484992 6 Cl px 35 0.455614 6 Cl px + 33 0.239484 6 Cl pz 27 -0.222587 6 Cl px + 37 0.220433 6 Cl pz 24 0.161771 5 H s + 3 -0.151409 1 C px - Vector 17 Occ=2.000000D+00 E=-3.627479D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.459751D-01 + MO Center= 8.8D-01, 1.3D+00, 1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.579450 6 Cl px 31 0.549021 6 Cl px - 27 -0.262741 6 Cl px + 16 0.546669 2 F px 12 0.432619 2 F px + 17 -0.281654 2 F py 13 -0.222773 2 F py + 18 -0.194618 2 F pz 14 -0.153800 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.595235D-01 - MO Center= 2.7D-01, -1.8D+00, 8.4D-02, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.456740D-01 + MO Center= 8.8D-01, 1.3D+00, 1.8D+00, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575322 6 Cl py 32 0.552013 6 Cl py - 28 -0.263419 6 Cl py + 17 0.556419 2 F py 13 0.440434 2 F py + 18 -0.262170 2 F pz 14 -0.207317 2 F pz + 16 0.193317 2 F px 12 0.153084 2 F px - Vector 19 Occ=0.000000D+00 E= 3.004004D-01 - MO Center= -6.4D-02, 1.1D+00, 1.0D-01, r^2= 2.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.240652D-01 + MO Center= 7.1D-01, 1.2D+00, 1.5D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.564535 1 C s 20 -1.161951 3 H s - 8 -0.944385 1 C py 24 -0.776709 5 H s - 22 -0.770455 4 H s 15 0.357550 2 F s - 4 -0.263727 1 C py 17 -0.251309 2 F py - 7 0.235696 1 C px 9 0.172455 1 C pz + 18 0.493949 2 F pz 14 0.407144 2 F pz + 6 0.367498 1 C s 20 -0.367475 3 H s + 9 0.252901 1 C pz 16 0.250467 2 F px + 12 0.206628 2 F px - Vector 20 Occ=0.000000D+00 E= 3.283805D-01 - MO Center= -3.0D-01, 9.8D-01, -4.1D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 2.883142D-01 + MO Center= -4.9D-01, -2.1D-01, -4.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.554008 1 C s 22 -1.076325 4 H s - 24 -1.005597 5 H s 9 -0.584778 1 C pz - 15 -0.382183 2 F s 17 0.366177 2 F py - 7 -0.337750 1 C px 8 0.219465 1 C py - 13 0.199121 2 F py 30 0.198572 6 Cl s + 6 2.285360 1 C s 36 -1.256523 6 Cl py + 34 -1.202091 6 Cl s 8 -0.962444 1 C py + 22 -0.657233 4 H s 24 -0.637397 5 H s + 7 -0.289894 1 C px 35 -0.263988 6 Cl px + 37 0.256198 6 Cl pz 4 -0.218986 1 C py - Vector 21 Occ=0.000000D+00 E= 3.639436D-01 - MO Center= -3.8D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 + Vector 20 Occ=0.000000D+00 E= 3.315763D-01 + MO Center= -5.2D-01, 4.8D-01, -6.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.507195 5 H s 22 1.441918 4 H s - 7 -1.193913 1 C px 9 0.660707 1 C pz - 3 -0.280331 1 C px 8 -0.167458 1 C py - 5 0.156146 1 C pz + 24 1.392892 5 H s 22 1.142012 4 H s + 6 -1.120118 1 C s 8 -0.985252 1 C py + 9 0.692345 1 C pz 36 -0.589049 6 Cl py + 34 -0.455768 6 Cl s 7 0.264805 1 C px + 30 -0.255027 6 Cl s 4 -0.220522 1 C py - Vector 22 Occ=0.000000D+00 E= 3.810928D-01 - MO Center= 2.6D-01, 1.0D+00, 6.1D-01, r^2= 2.3D+00 + Vector 21 Occ=0.000000D+00 E= 3.621924D-01 + MO Center= -4.0D-01, 6.6D-01, -9.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.829218 3 H s 9 -1.132556 1 C pz - 6 -0.739712 1 C s 22 -0.580467 4 H s - 7 -0.572653 1 C px 24 -0.539231 5 H s - 8 -0.499137 1 C py 15 0.375645 2 F s - 17 -0.310609 2 F py 5 -0.233135 1 C pz + 22 1.819271 4 H s 24 -1.684323 5 H s + 7 -1.491806 1 C px 9 0.876540 1 C pz + 3 -0.232059 1 C px 8 0.222640 1 C py + 35 0.193399 6 Cl px 36 -0.171890 6 Cl py - Vector 23 Occ=0.000000D+00 E= 7.403439D-01 - MO Center= 2.6D-01, -1.7D+00, 7.2D-02, r^2= 2.8D+00 + Vector 22 Occ=0.000000D+00 E= 5.339807D-01 + MO Center= -4.5D-03, 6.1D-01, 2.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.742922 6 Cl s 34 -1.603449 6 Cl s - 26 -0.417071 6 Cl s 6 -0.386252 1 C s - 4 -0.272510 1 C py 8 0.183919 1 C py - 20 0.176002 3 H s 32 -0.161794 6 Cl py - 36 0.152644 6 Cl py + 20 2.740577 3 H s 6 -1.661658 1 C s + 9 -1.397353 1 C pz 7 -0.784562 1 C px + 8 -0.552697 1 C py 30 -0.471704 6 Cl s + 15 -0.357060 2 F s 34 0.340255 6 Cl s + 18 0.285663 2 F pz 37 0.281998 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.681031D-01 - MO Center= 2.0D-01, -1.5D+00, 8.5D-02, r^2= 3.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.583554D-01 + MO Center= -6.7D-01, -1.3D+00, -2.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.124301 6 Cl pz 37 -1.038940 6 Cl pz - 9 -0.559083 1 C pz 29 -0.326787 6 Cl pz - 31 -0.270777 6 Cl px 21 -0.262909 4 H s - 35 0.250822 6 Cl px 5 0.180990 1 C pz - 22 -0.171434 4 H s 19 0.166942 3 H s + 34 2.012723 6 Cl s 30 -1.643314 6 Cl s + 20 -0.662238 3 H s 8 0.610437 1 C py + 32 0.608375 6 Cl py 26 0.342605 6 Cl s + 6 0.234127 1 C s 7 0.218080 1 C px + 24 -0.189450 5 H s 28 -0.185279 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.700775D-01 - MO Center= 2.5D-01, -1.5D+00, 5.2D-02, r^2= 2.9D+00 + Vector 24 Occ=0.000000D+00 E= 8.100626D-01 + MO Center= -5.9D-01, -8.4D-01, -4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.127561 6 Cl px 35 -1.043783 6 Cl px - 7 -0.521684 1 C px 27 -0.327574 6 Cl px - 33 0.276338 6 Cl pz 37 -0.255968 6 Cl pz - 23 -0.248019 5 H s 9 -0.180948 1 C pz - 24 -0.176063 5 H s 19 0.172383 3 H s + 36 0.998023 6 Cl py 37 -0.938874 6 Cl pz + 33 0.925116 6 Cl pz 34 0.838952 6 Cl s + 32 -0.641208 6 Cl py 30 -0.594859 6 Cl s + 6 -0.418995 1 C s 29 -0.261983 6 Cl pz + 22 -0.243886 4 H s 4 0.232375 1 C py - Vector 26 Occ=0.000000D+00 E= 8.763476D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.175359D-01 + MO Center= -3.5D-01, -8.5D-01, -9.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.032632 6 Cl py 36 -0.920903 6 Cl py - 4 -0.500889 1 C py 8 0.408325 1 C py - 6 -0.328203 1 C s 28 -0.302293 6 Cl py - 20 0.164657 3 H s 31 -0.157716 6 Cl px + 35 -0.970204 6 Cl px 31 0.961418 6 Cl px + 34 -0.765821 6 Cl s 36 -0.632428 6 Cl py + 30 0.541808 6 Cl s 33 0.484677 6 Cl pz + 20 0.455209 3 H s 37 -0.382375 6 Cl pz + 32 0.330798 6 Cl py 27 -0.272097 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.491075D-01 - MO Center= -1.7D-01, 8.3D-01, -1.6D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.221655D-01 + MO Center= -8.3D-01, -8.5D-01, -1.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.189660 1 C pz 7 0.753903 1 C px - 5 -0.619998 1 C pz 19 -0.504765 3 H s - 3 -0.406328 1 C px 33 0.379737 6 Cl pz - 37 -0.378342 6 Cl pz 23 0.286387 5 H s - 21 0.242534 4 H s 31 0.225409 6 Cl px + 36 0.966320 6 Cl py 34 0.767875 6 Cl s + 31 0.737359 6 Cl px 35 -0.725515 6 Cl px + 32 -0.662703 6 Cl py 33 -0.588580 6 Cl pz + 30 -0.559193 6 Cl s 37 0.531875 6 Cl pz + 24 -0.381368 5 H s 20 -0.307678 3 H s - Vector 28 Occ=0.000000D+00 E= 9.589144D-01 - MO Center= -7.2D-02, 9.1D-01, 7.8D-02, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.081966D-01 + MO Center= -3.2D-01, 3.6D-01, -4.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.116303 1 C px 9 -0.727093 1 C pz - 3 -0.617351 1 C px 21 -0.477814 4 H s - 23 0.451246 5 H s 5 0.400077 1 C pz - 35 -0.347006 6 Cl px 31 0.344380 6 Cl px - 37 0.233443 6 Cl pz 33 -0.232224 6 Cl pz + 9 0.957732 1 C pz 7 0.837586 1 C px + 37 -0.565005 6 Cl pz 5 -0.559249 1 C pz + 19 -0.503572 3 H s 3 -0.453409 1 C px + 35 -0.368557 6 Cl px 23 0.350695 5 H s + 33 0.274786 6 Cl pz 8 0.172485 1 C py + + Vector 28 Occ=0.000000D+00 E= 9.872335D-01 + MO Center= -1.8D-01, 4.3D-01, -2.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.500073 1 C px 9 -1.137018 1 C pz + 21 -0.655874 4 H s 3 -0.590814 1 C px + 5 0.490964 1 C pz 22 -0.405231 4 H s + 24 0.400328 5 H s 23 0.353704 5 H s + 35 -0.294357 6 Cl px 37 0.291516 6 Cl pz center of mass -------------- - x = 0.07368362 y = 0.05395499 z = 0.14103885 + x = -0.26391046 y = -0.13048602 z = 0.59943962 moments of inertia (a.u.) ------------------ - 967.899534572435 118.677317828310 0.137938776968 - 118.677317828310 27.189471248218 -4.739464033037 - 0.137938776968 -4.739464033037 981.728468691199 + 499.858577041214 -154.488542593134 -138.783475967137 + -154.488542593134 321.999866603812 -181.697734159268 + -138.783475967137 -181.697734159268 392.690607186297 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 7.00 1.99 0.37 1.78 1.25 1.61 + 2 F 9 9.83 1.98 0.42 2.48 1.57 3.38 + 3 H 1 0.66 0.51 0.15 + 4 H 1 0.74 0.49 0.25 + 5 H 1 0.74 0.50 0.23 + 6 Cl 17 17.03 2.00 1.96 5.91 1.11 3.09 0.85 2.11 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -69640,19 +61764,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.424864 0.000000 2.218353 - 1 0 1 0 2.230857 0.000000 3.441437 - 1 0 0 1 -0.294035 0.000000 4.514225 + 1 1 0 0 -1.184111 0.000000 -10.124345 + 1 0 1 0 -1.267702 0.000000 -2.667152 + 1 0 0 1 -3.031447 0.000000 17.903456 - 2 2 0 0 -20.461052 0.000000 12.931225 - 2 1 1 0 2.739312 0.000000 -57.140005 - 2 1 0 1 0.007034 0.000000 0.335493 - 2 0 2 0 -41.134601 0.000000 466.345469 - 2 0 1 1 0.020407 0.000000 2.104211 - 2 0 0 2 -20.108684 0.000000 6.739811 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -21.705726 0.000000 56.962711 + 2 1 1 0 -4.834848 0.000000 73.708901 + 2 1 0 1 -5.412723 0.000000 61.122772 + 2 0 2 0 -26.712165 0.000000 141.028896 + 2 0 1 1 -7.810014 0.000000 82.185683 + 2 0 0 2 -29.357972 0.000000 117.044674 NWChem Gradients Module ----------------------- @@ -69669,42 +61790,82 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.289754 2.215349 -0.071270 0.001398 -0.026752 -0.003603 - 2 F -0.488727 4.967228 0.281621 0.010603 0.020973 0.023100 - 3 H 0.738126 1.823927 1.572710 -0.011690 0.024312 -0.013713 - 4 H 0.740721 1.680097 -1.758784 0.001680 -0.012490 -0.003845 - 5 H -2.106527 1.271736 -0.084197 -0.001326 -0.012337 -0.002212 - 6 Cl 0.528418 -3.490086 0.157502 -0.000665 0.006294 0.000273 + 1 C -0.580179 0.891006 -0.808072 0.020677 -0.054367 0.101896 + 2 F 1.671566 2.534139 3.413251 -0.003631 -0.003490 -0.008000 + 3 H 0.193381 1.570599 0.633581 -0.081950 -0.057893 -0.129104 + 4 H 0.615688 1.035107 -2.350527 -0.005937 -0.018278 0.035378 + 5 H -2.342109 1.627762 -0.756583 0.047036 -0.049187 0.030318 + 6 Cl -1.185549 -2.061995 -0.323167 0.023806 0.183215 -0.030489 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.36 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75429789970406 - neb: running bead 3 + string: finished bead 9 energy= -595.576774 + string: gmax,grms,xrms,xmax= 19.147995355422481 3.1280338197134139 0.11755087610494522 1.9811206421148200 +@zts 2 0.117551 1.981121 -595.6511572 -583.2278202 -595.6498342 -579.0048020 -591.8697848 155.9 + string: Path Energy # 2 + string: 1 -595.65115723478709 + string: 2 -595.52376885243120 + string: 3 -594.80322685471720 + string: 4 -592.21779381294107 + string: 5 -579.00480197575257 + string: 6 -583.22782016445694 + string: 7 -592.08549815208971 + string: 8 -594.95717263616098 + string: 9 -595.57677438033090 + string: 10 -595.64983419772432 + string: iteration # 3 + string: Damped Verlet step, stepsize= 0.10000000000000001 + string: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46189080 1.02540960 -0.65307911 2.000 + 2 0.30868873 4.76847778 1.80081214 1.720 + 3 0.05060413 2.11520050 0.47089195 1.300 + 4 0.51532657 0.95464130 -2.34942199 1.300 + 5 -2.26946967 0.61232204 -0.50372109 1.300 + 6 0.61140619 -1.61796860 0.69155930 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 3, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 92.636 angstrom**2 + molecular volume = 57.452 angstrom**3 + G(cav/disp) = 1.323 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -69713,31 +61874,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32385387 2.07153324 -0.17585033 2.000 - 2 -0.31745761 5.03278852 0.59319431 1.720 - 3 0.65874541 1.88372301 1.46166282 1.300 - 4 0.69310823 1.57451377 -1.88151021 1.300 - 5 -2.17575042 1.17313963 -0.20220831 1.300 - 6 0.58746478 -3.26744674 0.30229269 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 381 ) 381 - 3 ( 8, 118 ) 118 - 4 ( 11, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.601 angstrom**2 - molecular volume = 55.920 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -69773,7 +61909,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 155.3s + Forming initial guess at 156.0s Loading old vectors from job with title : @@ -69781,7 +61917,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 155.3s + Starting SCF solution at 156.0s @@ -69794,294 +61930,283 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.703D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7191233575 2.02D-04 5.14D-05 152.4 - 2 -595.7191234160 3.87D-06 1.56D-06 152.5 - 3 -595.7191232989 1.77D-06 5.31D-07 152.6 - 4 -595.7191233177 4.12D-07 2.09D-07 152.6 + 1 -595.5352810380 5.46D-02 1.56D-02 156.0 + 2 -595.5354059306 3.10D-03 1.31D-03 156.1 + 3 -595.5354072099 2.43D-04 1.77D-04 156.3 + 4 -595.5354072206 3.82D-05 2.98D-05 156.5 + 5 -595.5354072218 6.15D-06 4.96D-06 156.7 + 6 -595.5354072272 1.00D-06 8.14D-07 156.8 + 7 -595.5354072091 1.60D-07 1.33D-07 156.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7191233177 - (electrostatic) solvation energy = 595.7191233177 (******** kcal/mol) + sol phase energy = -595.5354072091 + (electrostatic) solvation energy = 595.5354072091 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.719123317707 - One-electron energy = -1001.836292844127 - Two-electron energy = 318.552874316169 - Nuclear repulsion energy = 81.008525622969 - COSMO energy = 6.555769587283 + Total SCF energy = -595.535407209052 + One-electron energy = -1036.624118889801 + Two-electron energy = 336.097703321364 + Nuclear repulsion energy = 98.179228585925 + COSMO energy = 6.811779773460 - Time for solution = 0.4s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -103.9741 - 2 -26.0678 - 3 -11.2292 - 4 -10.3631 - 5 -7.8260 - 6 -7.8259 - 7 -7.8258 - 8 -1.4635 - 9 -0.9557 - 10 -0.9262 - 11 -0.6455 - 12 -0.6121 - 13 -0.5500 - 14 -0.5126 - 15 -0.5005 - 16 -0.3643 - 17 -0.3640 - 18 -0.3591 - 19 0.2477 - 20 0.3089 - 21 0.3580 - 22 0.3795 - 23 0.7397 - 24 0.8642 - 25 0.8661 - 26 0.8951 - 27 0.9447 - 28 0.9568 + 1 -104.0625 + 2 -25.8044 + 3 -11.1315 + 4 -10.4643 + 5 -7.9287 + 6 -7.9237 + 7 -7.9236 + 8 -1.2418 + 9 -1.1736 + 10 -0.8946 + 11 -0.6538 + 12 -0.6470 + 13 -0.5129 + 14 -0.4254 + 15 -0.4197 + 16 -0.3450 + 17 -0.3442 + 18 -0.3176 + 19 0.2761 + 20 0.3265 + 21 0.3696 + 22 0.5519 + 23 0.7586 + 24 0.8228 + 25 0.8284 + 26 0.8652 + 27 0.9163 + 28 0.9663 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.463466D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 + Vector 8 Occ=2.000000D+00 E=-1.241796D+00 + MO Center= 1.6D-01, 2.4D+00, 9.2D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.788180 2 F s 10 -0.248105 2 F s - 11 0.236978 2 F s + 15 0.805221 2 F s 10 -0.247825 2 F s + 11 0.225312 2 F s - Vector 9 Occ=2.000000D+00 E=-9.556961D-01 - MO Center= 1.2D-01, -5.6D-01, 7.4D-02, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-1.173626D+00 + MO Center= 8.3D-02, -2.0D-01, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422557 6 Cl s 34 0.420067 6 Cl s - 6 0.367077 1 C s 26 -0.352246 6 Cl s + 6 0.451912 1 C s 30 0.450481 6 Cl s + 26 -0.356522 6 Cl s 34 0.283234 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.262010D-01 - MO Center= 5.1D-02, -7.7D-02, 4.7D-02, r^2= 3.2D+00 + Vector 10 Occ=2.000000D+00 E=-8.946132D-01 + MO Center= -2.1D-02, 1.9D-02, -6.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.460978 1 C s 34 -0.379368 6 Cl s - 30 -0.358192 6 Cl s 26 0.303817 6 Cl s - 15 -0.174370 2 F s 2 0.168903 1 C s - 1 -0.158656 1 C s + 6 0.571427 1 C s 34 -0.454797 6 Cl s + 30 -0.371453 6 Cl s 26 0.300085 6 Cl s + 1 -0.170197 1 C s 2 0.162516 1 C s - Vector 11 Occ=2.000000D+00 E=-6.455141D-01 - MO Center= -1.3D-01, 1.5D+00, 5.9D-02, r^2= 1.6D+00 + Vector 11 Occ=2.000000D+00 E=-6.538408D-01 + MO Center= -2.4D-01, 5.0D-01, -1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.291883 1 C pz 9 0.223175 1 C pz - 17 -0.200454 2 F py 19 0.194988 3 H s - 18 0.189799 2 F pz 13 -0.177245 2 F py - 14 0.176238 2 F pz 3 0.150133 1 C px + 3 0.230646 1 C px 4 0.227322 1 C py + 19 0.224200 3 H s 5 0.219359 1 C pz + 8 0.186875 1 C py 9 0.182035 1 C pz + 7 0.180005 1 C px 23 -0.177815 5 H s - Vector 12 Occ=2.000000D+00 E=-6.120720D-01 - MO Center= -2.3D-01, 1.6D+00, -4.8D-02, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-6.470456D-01 + MO Center= -1.3D-01, 3.3D-01, -4.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.297404 2 F px 12 0.272007 2 F px - 3 0.270591 1 C px 7 0.258783 1 C px - 23 -0.168150 5 H s 21 0.163887 4 H s - 18 -0.161500 2 F pz + 3 0.259612 1 C px 5 -0.259042 1 C pz + 21 0.233061 4 H s 9 -0.215867 1 C pz + 7 0.207172 1 C px 23 -0.164946 5 H s - Vector 13 Occ=2.000000D+00 E=-5.500151D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.129052D-01 + MO Center= 1.2D-01, -3.3D-01, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.386215 2 F pz 14 0.331889 2 F pz - 17 0.321464 2 F py 13 0.268424 2 F py - 4 -0.201889 1 C py 8 -0.177342 1 C py - 16 0.163510 2 F px + 32 0.441673 6 Cl py 36 0.267793 6 Cl py + 34 -0.236371 6 Cl s 4 -0.230591 1 C py + 28 -0.204864 6 Cl py 8 -0.199146 1 C py + 33 -0.181360 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-5.125683D-01 - MO Center= -2.2D-01, 2.0D+00, 6.0D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.253760D-01 + MO Center= 2.7D-01, -5.0D-01, 3.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.433265 2 F px 12 0.369774 2 F px - 18 -0.251641 2 F pz 3 -0.214228 1 C px - 14 -0.214870 2 F pz 22 -0.186657 4 H s - 24 0.186846 5 H s 23 0.164751 5 H s - 21 -0.162709 4 H s + 33 0.454618 6 Cl pz 37 0.420872 6 Cl pz + 32 0.264824 6 Cl py 36 0.253208 6 Cl py + 29 -0.209607 6 Cl pz 31 0.200063 6 Cl px + 35 0.184385 6 Cl px - Vector 15 Occ=2.000000D+00 E=-5.004977D-01 - MO Center= -9.6D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.196935D-01 + MO Center= 2.3D-01, -6.8D-01, 2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.341682 2 F py 18 -0.299722 2 F pz - 13 0.284072 2 F py 14 -0.257320 2 F pz - 16 -0.232856 2 F px 5 0.212207 1 C pz - 12 -0.198451 2 F px 19 0.197646 3 H s + 31 0.506787 6 Cl px 35 0.477920 6 Cl px + 33 -0.258661 6 Cl pz 37 -0.244017 6 Cl pz + 27 -0.233578 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.643281D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.450153D-01 + MO Center= 1.6D-01, 2.5D+00, 9.5D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.570156 6 Cl pz 33 0.540472 6 Cl pz - 29 -0.258625 6 Cl pz + 16 0.563071 2 F px 12 0.444309 2 F px + 18 -0.295563 2 F pz 14 -0.233792 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.639903D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.441735D-01 + MO Center= 1.6D-01, 2.5D+00, 9.5D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.568862 6 Cl px 31 0.539731 6 Cl px - 27 -0.258207 6 Cl px + 18 0.478085 2 F pz 14 0.373352 2 F pz + 16 0.304584 2 F px 17 -0.299561 2 F py + 13 -0.244710 2 F py 12 0.239686 2 F px + 20 0.171372 3 H s - Vector 18 Occ=2.000000D+00 E=-3.590535D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 1.7D+00 + Vector 18 Occ=2.000000D+00 E=-3.175938D-01 + MO Center= 1.4D-01, 2.2D+00, 8.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.574232 6 Cl py 32 0.547374 6 Cl py - 28 -0.261374 6 Cl py + 17 0.494493 2 F py 13 0.406770 2 F py + 6 0.377659 1 C s 20 -0.334326 3 H s + 18 0.290404 2 F pz 14 0.237898 2 F pz + 9 0.198290 1 C pz 8 0.160815 1 C py - Vector 19 Occ=0.000000D+00 E= 2.476999D-01 - MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 2.760623D-01 + MO Center= -1.2D-02, -1.2D-01, -6.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.729532 1 C py 20 0.505234 3 H s - 17 0.427175 2 F py 15 -0.405084 2 F s - 4 0.370428 1 C py 9 -0.300263 1 C pz - 7 -0.263463 1 C px 13 0.255202 2 F py - 18 0.160662 2 F pz + 6 1.710139 1 C s 8 -1.091273 1 C py + 34 -1.093925 6 Cl s 36 -1.046715 6 Cl py + 37 0.560607 6 Cl pz 35 0.427112 6 Cl px + 24 -0.403582 5 H s 22 -0.385314 4 H s + 9 0.332624 1 C pz 7 0.323384 1 C px - Vector 20 Occ=0.000000D+00 E= 3.089364D-01 - MO Center= -2.7D-01, 7.3D-01, -3.3D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.264841D-01 + MO Center= -2.5D-01, 4.1D-01, -7.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.216333 1 C s 24 -1.242600 5 H s - 22 -1.233808 4 H s 20 -0.811560 3 H s - 8 -0.499183 1 C py 9 -0.202482 1 C pz - 1 -0.160789 1 C s + 6 1.813606 1 C s 22 -1.524547 4 H s + 24 -1.212976 5 H s 9 -0.845707 1 C pz + 7 -0.348431 1 C px 30 0.264588 6 Cl s + 36 0.206599 6 Cl py 5 -0.185677 1 C pz - Vector 21 Occ=0.000000D+00 E= 3.579792D-01 - MO Center= -3.8D-01, 7.4D-01, -5.0D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.696204D-01 + MO Center= -6.6D-01, 3.4D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.473327 5 H s 22 1.451153 4 H s - 7 -1.192203 1 C px 9 0.636215 1 C pz - 3 -0.279142 1 C px 8 -0.161549 1 C py - 5 0.151710 1 C pz + 24 1.993326 5 H s 22 -1.543912 4 H s + 7 1.478283 1 C px 9 -0.841156 1 C pz + 6 -0.421110 1 C s 3 0.234967 1 C px + 8 0.153924 1 C py - Vector 22 Occ=0.000000D+00 E= 3.795413D-01 - MO Center= 2.7D-01, 9.7D-01, 5.8D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 5.519382D-01 + MO Center= 1.0D-01, 7.4D-01, 2.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.092030 3 H s 9 -1.322183 1 C pz - 22 -0.730263 4 H s 6 -0.673169 1 C s - 7 -0.657189 1 C px 24 -0.607265 5 H s - 8 -0.366124 1 C py 5 -0.241716 1 C pz - 15 0.199093 2 F s 17 -0.195143 2 F py + 20 3.254474 3 H s 6 -2.089267 1 C s + 9 -1.443956 1 C pz 8 -1.183674 1 C py + 7 -0.758191 1 C px 34 0.615022 6 Cl s + 30 -0.548808 6 Cl s 24 -0.470802 5 H s + 15 -0.465883 2 F s 36 0.389850 6 Cl py - Vector 23 Occ=0.000000D+00 E= 7.396595D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 + Vector 23 Occ=0.000000D+00 E= 7.586492D-01 + MO Center= 4.5D-01, -1.2D+00, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.746632 6 Cl s 34 -1.600139 6 Cl s - 26 -0.419374 6 Cl s 6 -0.347040 1 C s - 4 -0.243847 1 C py 32 -0.193268 6 Cl py - 36 0.191525 6 Cl py 8 0.180917 1 C py - 20 0.160251 3 H s + 34 -1.518243 6 Cl s 30 1.394580 6 Cl s + 32 -0.719113 6 Cl py 20 0.574187 3 H s + 36 0.524908 6 Cl py 8 -0.508171 1 C py + 6 -0.499230 1 C s 26 -0.309363 6 Cl s + 31 0.252075 6 Cl px 33 0.232246 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.642411D-01 - MO Center= 1.9D-01, -1.2D+00, 1.3D-01, r^2= 3.1D+00 + Vector 24 Occ=0.000000D+00 E= 8.228108D-01 + MO Center= 1.9D-01, -8.0D-01, 1.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.028279 6 Cl pz 37 -0.945222 6 Cl pz - 9 -0.642205 1 C pz 31 -0.470776 6 Cl px - 35 0.432312 6 Cl px 29 -0.299263 6 Cl pz - 21 -0.291704 4 H s 5 0.225878 1 C pz - 22 -0.191360 4 H s 7 0.181595 1 C px + 37 -1.024970 6 Cl pz 33 1.007257 6 Cl pz + 35 -0.504341 6 Cl px 31 0.476551 6 Cl px + 34 0.452774 6 Cl s 9 -0.347575 1 C pz + 32 0.343827 6 Cl py 6 -0.326970 1 C s + 30 -0.298407 6 Cl s 29 -0.285600 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.660593D-01 - MO Center= 2.4D-01, -1.2D+00, 6.6D-02, r^2= 3.1D+00 + Vector 25 Occ=0.000000D+00 E= 8.283818D-01 + MO Center= 3.5D-01, -8.8D-01, 3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.009380 6 Cl px 35 -0.929766 6 Cl px - 7 -0.598734 1 C px 33 0.441520 6 Cl pz - 37 -0.407109 6 Cl pz 9 -0.379081 1 C pz - 27 -0.293604 6 Cl px 23 -0.259141 5 H s - 20 0.252346 3 H s 32 0.236765 6 Cl py + 31 1.064368 6 Cl px 35 -1.066010 6 Cl px + 37 0.621092 6 Cl pz 33 -0.594518 6 Cl pz + 27 -0.302381 6 Cl px 24 -0.250437 5 H s + 22 0.207453 4 H s 36 -0.204873 6 Cl py + 32 0.200042 6 Cl py 29 0.168506 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.951112D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.651688D-01 + MO Center= -1.8D-01, -8.9D-02, -2.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.063045 6 Cl py 36 -0.952124 6 Cl py - 4 -0.412218 1 C py 28 -0.310319 6 Cl py - 8 0.306497 1 C py 6 -0.301751 1 C s - 31 -0.251076 6 Cl px 35 0.228717 6 Cl px - 19 0.169718 3 H s + 34 1.483979 6 Cl s 30 -1.031018 6 Cl s + 36 0.931594 6 Cl py 8 0.918754 1 C py + 20 -0.920079 3 H s 35 -0.637957 6 Cl px + 7 0.611433 1 C px 37 -0.593594 6 Cl pz + 9 0.577235 1 C pz 32 -0.575186 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.446802D-01 - MO Center= -1.6D-01, 5.6D-01, -1.9D-01, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 9.163209D-01 + MO Center= 1.9D-01, 4.2D-01, 2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.210415 1 C pz 7 0.716026 1 C px - 5 -0.610154 1 C pz 37 -0.457047 6 Cl pz - 33 0.454207 6 Cl pz 19 -0.447410 3 H s - 3 -0.385183 1 C px 23 0.277897 5 H s - 21 0.254275 4 H s 35 -0.245204 6 Cl px + 34 -1.199670 6 Cl s 20 1.188401 3 H s + 36 -1.127697 6 Cl py 30 0.820291 6 Cl s + 32 0.595783 6 Cl py 7 0.511987 1 C px + 4 -0.415768 1 C py 9 0.393103 1 C pz + 19 -0.394567 3 H s 5 -0.277327 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.567876D-01 - MO Center= -5.9D-02, 7.2D-01, 3.1D-02, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.663173D-01 + MO Center= -2.0D-01, 6.5D-01, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.071118 1 C px 9 -0.674057 1 C pz - 3 -0.610569 1 C px 21 -0.461246 4 H s - 23 0.441771 5 H s 35 -0.431739 6 Cl px - 31 0.421560 6 Cl px 5 0.377163 1 C pz - 37 0.272895 6 Cl pz 33 -0.267608 6 Cl pz + 7 1.306782 1 C px 9 -1.243373 1 C pz + 21 -0.601762 4 H s 5 0.542538 1 C pz + 3 -0.498262 1 C px 23 0.419245 5 H s + 24 0.415743 5 H s 37 0.313215 6 Cl pz + 22 -0.305768 4 H s 35 -0.220823 6 Cl px center of mass -------------- - x = 0.14197837 y = 0.15773266 z = 0.27689872 + x = 0.28967958 y = 0.72518210 z = 0.69803211 moments of inertia (a.u.) ------------------ - 922.508835330470 107.294230190197 -0.702946107008 - 107.294230190197 30.267376978968 -14.344214489320 - -0.702946107008 -14.344214489320 931.327895692003 + 561.555663741244 27.600552172390 -14.972132334076 + 27.600552172390 72.993174478309 -79.487743857406 + -14.972132334076 -79.487743857406 522.790748510090 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 1 C 6 6.93 1.99 0.38 1.78 1.27 1.51 + 2 F 9 9.83 1.98 0.42 2.48 1.57 3.38 + 3 H 1 0.60 0.54 0.07 + 4 H 1 0.76 0.49 0.26 + 5 H 1 0.75 0.52 0.22 + 6 Cl 17 17.13 2.00 1.96 5.91 1.11 3.08 0.86 2.22 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -70090,19 +62215,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.562672 0.000000 4.362763 - 1 0 1 0 1.745751 0.000000 6.809078 - 1 0 0 1 -0.641876 0.000000 8.800567 + 1 1 0 0 -0.640501 0.000000 8.697220 + 1 0 1 0 -3.216339 0.000000 25.245455 + 1 0 0 1 -1.997949 0.000000 21.663092 - 2 2 0 0 -20.354208 0.000000 13.051489 - 2 1 1 0 2.609066 0.000000 -51.256442 - 2 1 0 1 -0.039095 0.000000 1.764568 - 2 0 2 0 -41.189318 0.000000 442.607444 - 2 0 1 1 -0.289824 0.000000 7.445471 - 2 0 0 2 -20.127641 0.000000 10.623357 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.215235 0.000000 13.911170 + 2 1 1 0 -0.699390 0.000000 -7.201654 + 2 1 0 1 -1.059966 0.000000 13.957212 + 2 0 2 0 -40.480175 0.000000 261.217544 + 2 0 1 1 -6.891565 0.000000 52.689228 + 2 0 0 2 -22.228795 0.000000 45.870974 NWChem Gradients Module ----------------------- @@ -70119,42 +62241,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.323854 2.071533 -0.175850 0.011963 -0.053268 -0.001873 - 2 F -0.317458 5.032789 0.593194 0.019170 0.042584 0.044518 - 3 H 0.658745 1.883723 1.461663 -0.025769 0.042789 -0.033187 - 4 H 0.693108 1.574514 -1.881510 -0.000142 -0.020957 -0.004999 - 5 H -2.175750 1.173140 -0.202208 -0.003977 -0.021812 -0.004885 - 6 Cl 0.587465 -3.267447 0.302293 -0.001244 0.010665 0.000426 + 1 C -0.461891 1.025410 -0.653079 0.041103 0.130152 0.186410 + 2 F 0.308689 4.768478 1.800812 -0.005360 -0.027630 -0.019615 + 3 H 0.050604 2.115200 0.470892 -0.072374 -0.216904 -0.159481 + 4 H 0.515327 0.954641 -2.349422 0.007606 -0.024533 0.040323 + 5 H -2.269470 0.612322 -0.503721 0.095377 -0.014274 0.026069 + 6 Cl 0.611406 -1.617969 0.691559 -0.066352 0.153188 -0.073706 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71912331770659 - neb: running bead 4 + string: finished bead 2 energy= -595.535407 + string: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46774356 1.06290718 -0.67714382 2.000 + 2 -0.03389635 3.89302336 1.25764299 1.720 + 3 0.05222127 1.79130229 0.33600982 1.300 + 4 0.52956011 0.94925455 -2.28929462 1.300 + 5 -2.08433958 0.65553809 -0.21926517 1.300 + 6 0.37443572 -1.04758638 0.44661799 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 15, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 11, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 85 + molecular surface = 84.804 angstrom**2 + molecular volume = 52.717 angstrom**3 + G(cav/disp) = 1.284 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -70163,474 +62310,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35551958 1.84175194 -0.27293639 2.000 - 2 -0.16784670 5.15298368 0.88123258 1.720 - 3 0.58011094 2.00246499 1.36278735 1.300 - 4 0.67228313 1.48281819 -1.98548006 1.300 - 5 -2.23556064 1.07951330 -0.29551344 1.300 - 6 0.62878937 -3.09128067 0.40749091 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 404 ) 404 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 89.970 angstrom**2 - molecular volume = 55.523 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 156.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 156.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6685257427 1.84D-04 5.65D-05 153.2 - 2 -595.6685256328 6.84D-06 3.04D-06 153.3 - 3 -595.6685257438 1.18D-06 4.47D-07 153.4 - 4 -595.6685257018 1.38D-06 6.03D-07 153.6 - 5 -595.6685256107 6.70D-07 2.70D-07 153.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6685256107 - (electrostatic) solvation energy = 595.6685256107 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.668525610655 - One-electron energy = -1000.744842188914 - Two-electron energy = 318.210913560041 - Nuclear repulsion energy = 80.345146991290 - COSMO energy = 6.520256026929 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9813 - 2 -26.0002 - 3 -11.2432 - 4 -10.3704 - 5 -7.8333 - 6 -7.8329 - 7 -7.8329 - 8 -1.3913 - 9 -0.9698 - 10 -0.9286 - 11 -0.6452 - 12 -0.6066 - 13 -0.4853 - 14 -0.4852 - 15 -0.4574 - 16 -0.3698 - 17 -0.3694 - 18 -0.3586 - 19 0.1689 - 20 0.3051 - 21 0.3537 - 22 0.3800 - 23 0.7405 - 24 0.8514 - 25 0.8550 - 26 0.9178 - 27 0.9422 - 28 0.9467 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.391306D+00 - MO Center= -8.9D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.802665 2 F s 10 -0.250638 2 F s - 11 0.237545 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.697670D-01 - MO Center= 9.5D-02, -4.1D-01, 5.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.403304 6 Cl s 6 0.395002 1 C s - 34 0.389844 6 Cl s 26 -0.333712 6 Cl s - 2 0.153912 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.286350D-01 - MO Center= 7.4D-02, -2.7D-01, 5.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.444158 1 C s 34 -0.409346 6 Cl s - 30 -0.381579 6 Cl s 26 0.324536 6 Cl s - 2 0.170785 1 C s 1 -0.155206 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.451911D-01 - MO Center= -1.2D-01, 1.2D+00, 3.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.331697 1 C pz 19 0.239088 3 H s - 9 0.237248 1 C pz 3 0.183854 1 C px - 17 -0.167490 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.066372D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.335647 1 C px 7 0.265497 1 C px - 21 0.221308 4 H s 23 -0.219594 5 H s - 5 -0.197075 1 C pz 22 0.159049 4 H s - 24 -0.157403 5 H s 9 -0.155941 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.853026D-01 - MO Center= -9.5D-02, 2.5D+00, 4.2D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.466852 2 F pz 14 0.396089 2 F pz - 16 0.355587 2 F px 12 0.301662 2 F px - 6 -0.154997 1 C s - - Vector 14 Occ=2.000000D+00 E=-4.851756D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.480336 2 F px 12 0.407071 2 F px - 18 -0.361596 2 F pz 14 -0.306511 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.573552D-01 - MO Center= -4.7D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.491683 2 F py 13 0.408675 2 F py - 8 -0.193289 1 C py 32 0.162203 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.698447D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.542269 6 Cl pz 33 0.518235 6 Cl pz - 29 -0.247538 6 Cl pz 35 0.203711 6 Cl px - 31 0.194497 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.694029D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.538426 6 Cl px 31 0.515320 6 Cl px - 27 -0.246042 6 Cl px 37 -0.204205 6 Cl pz - 33 -0.195445 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.585956D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.556075 6 Cl py 32 0.521079 6 Cl py - 28 -0.249216 6 Cl py 17 -0.210131 2 F py - 13 -0.166821 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.688750D-01 - MO Center= -1.9D-01, 1.3D+00, -7.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.655979 1 C py 4 0.415771 1 C py - 17 0.346505 2 F py 15 -0.250443 2 F s - 13 0.226743 2 F py 6 0.180733 1 C s - 7 -0.176603 1 C px 18 0.174403 2 F pz - 36 0.163207 6 Cl py 9 -0.155996 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.050967D-01 - MO Center= -3.1D-01, 6.9D-01, -4.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.188099 1 C s 22 -1.279106 4 H s - 24 -1.258029 5 H s 20 -0.679439 3 H s - 8 -0.408013 1 C py 9 -0.276786 1 C pz - 1 -0.155986 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.536985D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.507203 4 H s 24 -1.508001 5 H s - 7 -1.194681 1 C px 9 0.715656 1 C pz - 3 -0.267514 1 C px 8 -0.162103 1 C py - 5 0.159162 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.799761D-01 - MO Center= 2.6D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.280026 3 H s 9 -1.342633 1 C pz - 7 -0.760129 1 C px 6 -0.750697 1 C s - 24 -0.669517 5 H s 22 -0.622964 4 H s - 8 -0.345334 1 C py 5 -0.217288 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.405176D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751608 6 Cl s 34 -1.604900 6 Cl s - 26 -0.420010 6 Cl s 6 -0.308266 1 C s - 32 -0.253191 6 Cl py 36 0.245603 6 Cl py - 4 -0.188305 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.513981D-01 - MO Center= 1.2D-01, -9.4D-01, 6.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.026268 6 Cl pz 37 -0.929124 6 Cl pz - 9 -0.855283 1 C pz 5 0.326661 1 C pz - 19 0.306604 3 H s 20 0.304590 3 H s - 29 -0.299651 6 Cl pz 21 -0.240489 4 H s - 7 -0.219881 1 C px 32 0.206114 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.549995D-01 - MO Center= 2.6D-01, -9.9D-01, 1.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.041610 6 Cl px 35 -0.946545 6 Cl px - 7 -0.711597 1 C px 23 -0.308034 5 H s - 27 -0.303823 6 Cl px 3 0.293258 1 C px - 33 -0.228023 6 Cl pz 21 0.215518 4 H s - 24 -0.207845 5 H s 37 0.207164 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 9.178339D-01 - MO Center= 2.4D-01, -1.2D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.077955 6 Cl py 36 -1.006502 6 Cl py - 28 -0.311496 6 Cl py 31 -0.304742 6 Cl px - 35 0.289371 6 Cl px 6 -0.265760 1 C s - 33 -0.264671 6 Cl pz 37 0.253384 6 Cl pz - 4 -0.241575 1 C py 19 0.236661 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.422308D-01 - MO Center= -1.0D-01, 2.5D-01, -2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.048864 1 C pz 7 0.851443 1 C px - 5 -0.523455 1 C pz 37 -0.468475 6 Cl pz - 3 -0.455751 1 C px 33 0.457011 6 Cl pz - 36 -0.378985 6 Cl py 19 -0.364492 3 H s - 32 0.352686 6 Cl py 23 0.350017 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.467343D-01 - MO Center= -6.2D-02, 4.3D-01, 5.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.948496 1 C px 9 -0.829922 1 C pz - 3 -0.522928 1 C px 35 -0.489114 6 Cl px - 31 0.468787 6 Cl px 21 -0.464809 4 H s - 5 0.447204 1 C pz 37 0.410818 6 Cl pz - 33 -0.397121 6 Cl pz 23 0.366959 5 H s - - - center of mass - -------------- - x = 0.19628910 y = 0.23918367 z = 0.38832567 - - moments of inertia (a.u.) - ------------------ - 899.804578432628 95.756325196291 -2.172803054427 - 95.756325196291 36.034340173050 -29.243656183500 - -2.172803054427 -29.243656183500 901.872516282477 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.42 1.46 1.10 1.38 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.686291 0.000000 6.062515 - 1 0 1 0 0.946597 0.000000 9.440390 - 1 0 0 1 -1.033455 0.000000 12.302614 - - 2 2 0 0 -20.082378 0.000000 13.519535 - 2 1 1 0 2.368730 0.000000 -45.011662 - 2 1 0 1 -0.122529 0.000000 3.723240 - 2 0 2 0 -43.197747 0.000000 429.157709 - 2 0 1 1 -1.255443 0.000000 15.904155 - 2 0 0 2 -20.208204 0.000000 16.145582 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.355520 1.841752 -0.272936 0.009970 -0.041314 0.008436 - 2 F -0.167847 5.152984 0.881233 0.019961 0.035238 0.042791 - 3 H 0.580111 2.002465 1.362787 -0.031008 0.033495 -0.045678 - 4 H 0.672283 1.482818 -1.985480 -0.001015 -0.019811 -0.001659 - 5 H -2.235561 1.079513 -0.295513 0.003429 -0.019006 -0.004436 - 6 Cl 0.628789 -3.091281 0.407491 -0.001337 0.011397 0.000546 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66852561065457 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36355358 1.58261951 -0.34572688 2.000 - 2 -0.02758176 5.27733269 1.15248601 1.720 - 3 0.49065270 2.14784215 1.25000482 1.300 - 4 0.64785677 1.39517104 -2.07318467 1.300 - 5 -2.28372550 0.99409381 -0.37630224 1.300 - 6 0.65860788 -2.92880776 0.49030392 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 178 ) 178 - 2 ( 26, 424 ) 424 - 3 ( 8, 78 ) 78 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 110 - molecular surface = 90.610 angstrom**2 - molecular volume = 55.897 angstrom**3 - G(cav/disp) = 1.313 kcal/mol ...... end of -cosmo- initialization ...... @@ -70688,16194 +62367,31 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6369689389 2.43D-04 8.05D-05 154.2 - 2 -595.6369688151 5.14D-06 2.73D-06 154.3 - 3 -595.6369688346 6.86D-07 2.89D-07 154.4 + 1 -594.9062156635 1.86D-01 5.76D-02 157.1 + 2 -594.9075185406 8.45D-03 1.96D-03 157.2 + 3 -594.9075272409 2.92D-04 1.31D-04 157.4 + 4 -594.9075272584 3.46D-05 1.85D-05 157.6 + 5 -594.9075272546 4.45D-06 2.47D-06 157.7 + 6 -594.9075272588 5.88D-07 3.11D-07 157.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6369688346 - (electrostatic) solvation energy = 595.6369688346 (******** kcal/mol) + sol phase energy = -594.9075272588 + (electrostatic) solvation energy = 594.9075272588 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.636968834554 - One-electron energy = -1000.602815287190 - Two-electron energy = 318.286416200926 - Nuclear repulsion energy = 80.211789519803 - COSMO energy = 6.467640731908 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0023 - 2 -25.9083 - 3 -11.2521 - 4 -10.3915 - 5 -7.8546 - 6 -7.8537 - 7 -7.8537 - 8 -1.3179 - 9 -0.9930 - 10 -0.9334 - 11 -0.6486 - 12 -0.6213 - 13 -0.4256 - 14 -0.4215 - 15 -0.4150 - 16 -0.3847 - 17 -0.3843 - 18 -0.3535 - 19 0.1245 - 20 0.3012 - 21 0.3500 - 22 0.4016 - 23 0.7386 - 24 0.8318 - 25 0.8382 - 26 0.9239 - 27 0.9401 - 28 0.9443 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.317898D+00 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814475 2 F s 10 -0.251567 2 F s - 11 0.233369 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.930419D-01 - MO Center= 1.2D-01, -5.5D-01, 7.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.430180 6 Cl s 34 0.400379 6 Cl s - 6 0.377114 1 C s 26 -0.352366 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.334067D-01 - MO Center= 3.5D-02, -1.4D-01, 6.0D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.474617 1 C s 34 -0.391832 6 Cl s - 30 -0.359049 6 Cl s 26 0.305671 6 Cl s - 2 0.186965 1 C s 1 -0.166248 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.486204D-01 - MO Center= -1.1D-01, 1.0D+00, 4.4D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345781 1 C pz 9 0.253727 1 C pz - 19 0.252926 3 H s 3 0.192209 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.212840D-01 - MO Center= -2.8D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349962 1 C px 7 0.257455 1 C px - 21 0.233530 4 H s 23 -0.229308 5 H s - 5 -0.209478 1 C pz 22 0.162928 4 H s - 24 -0.159852 5 H s 9 -0.154403 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.256058D-01 - MO Center= 9.8D-02, 8.5D-01, 3.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.333287 6 Cl py 18 0.313209 2 F pz - 36 0.305564 6 Cl py 14 0.257898 2 F pz - 17 0.228391 2 F py 8 -0.218975 1 C py - 13 0.187718 2 F py 28 -0.158177 6 Cl py - 16 0.150103 2 F px - - Vector 14 Occ=2.000000D+00 E=-4.215133D-01 - MO Center= -1.7D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536374 2 F px 12 0.439992 2 F px - 18 -0.320433 2 F pz 14 -0.262768 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.149764D-01 - MO Center= 1.2D-02, 2.3D+00, 5.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.380276 2 F pz 17 -0.342159 2 F py - 14 0.313024 2 F pz 13 -0.283946 2 F py - 16 0.281326 2 F px 12 0.231969 2 F px - 20 0.185645 3 H s 6 -0.178381 1 C s - 36 -0.161840 6 Cl py 32 -0.154811 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.846686D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.527324 6 Cl pz 33 0.517456 6 Cl pz - 29 -0.245734 6 Cl pz 35 0.208128 6 Cl px - 31 0.203678 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.842949D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.525538 6 Cl px 31 0.516883 6 Cl px - 27 -0.245305 6 Cl px 37 -0.214256 6 Cl pz - 33 -0.210837 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.534594D-01 - MO Center= 1.7D-01, 6.0D-01, 4.3D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.432900 6 Cl py 17 0.413403 2 F py - 32 -0.389621 6 Cl py 13 0.330644 2 F py - 28 0.186673 6 Cl py 18 0.167529 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.245334D-01 - MO Center= -1.5D-01, 8.7D-01, -9.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.688740 1 C py 4 0.430687 1 C py - 36 0.276145 6 Cl py 17 0.226564 2 F py - 32 0.181711 6 Cl py 7 -0.160758 1 C px - 13 0.153945 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.011552D-01 - MO Center= -3.9D-01, 6.3D-01, -5.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.143877 1 C s 22 -1.329988 4 H s - 24 -1.318714 5 H s 20 -0.452944 3 H s - 9 -0.419283 1 C pz 8 -0.251917 1 C py - 7 -0.201400 1 C px 1 -0.154588 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.499535D-01 - MO Center= -4.3D-01, 6.3D-01, -6.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.547434 4 H s 24 -1.550176 5 H s - 7 -1.235947 1 C px 9 0.728762 1 C pz - 3 -0.262813 1 C px 8 -0.165828 1 C py - 5 0.154721 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.015788D-01 - MO Center= 2.7D-01, 1.1D+00, 6.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.403633 3 H s 9 -1.321491 1 C pz - 6 -0.937913 1 C s 7 -0.723494 1 C px - 24 -0.572432 5 H s 22 -0.534171 4 H s - 8 -0.470303 1 C py 5 -0.201832 1 C pz - 15 -0.175106 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.385603D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743552 6 Cl s 34 -1.612218 6 Cl s - 26 -0.414188 6 Cl s 32 -0.322270 6 Cl py - 36 0.292570 6 Cl py 6 -0.257604 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.317960D-01 - MO Center= 1.4D-01, -8.9D-01, 8.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.946540 6 Cl pz 37 -0.840389 6 Cl pz - 9 -0.777884 1 C pz 31 0.330987 6 Cl px - 5 0.326031 1 C pz 19 0.325987 3 H s - 7 -0.298051 1 C px 32 0.292968 6 Cl py - 35 -0.293659 6 Cl px 29 -0.277112 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.381977D-01 - MO Center= 2.5D-01, -9.0D-01, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.974032 6 Cl px 35 -0.872549 6 Cl px - 7 -0.682337 1 C px 33 -0.393973 6 Cl pz - 37 0.353950 6 Cl pz 3 0.299774 1 C px - 23 -0.295386 5 H s 27 -0.284567 6 Cl px - 21 0.259312 4 H s 9 0.252983 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.239453D-01 - MO Center= 1.9D-01, -1.0D+00, 1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.158535 6 Cl py 32 1.107852 6 Cl py - 34 -0.492786 6 Cl s 30 0.451683 6 Cl s - 28 -0.313887 6 Cl py 8 -0.302400 1 C py - 21 0.298157 4 H s 23 0.286194 5 H s - 35 0.260931 6 Cl px 31 -0.253075 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.400876D-01 - MO Center= 5.2D-02, 2.7D-01, 7.5D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.249778 1 C px 35 -0.663446 6 Cl px - 3 -0.653278 1 C px 31 0.611482 6 Cl px - 23 0.451990 5 H s 9 -0.375980 1 C pz - 21 -0.350235 4 H s 37 0.209936 6 Cl pz - 5 0.200317 1 C pz 8 0.201163 1 C py - - Vector 28 Occ=0.000000D+00 E= 9.443492D-01 - MO Center= -1.5D-01, 7.3D-02, -1.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.308698 1 C pz 37 -0.700062 6 Cl pz - 5 -0.669870 1 C pz 33 0.653209 6 Cl pz - 7 0.404731 1 C px 19 -0.405956 3 H s - 21 0.291751 4 H s 20 -0.242614 3 H s - 3 -0.229155 1 C px 35 -0.220497 6 Cl px - - - center of mass - -------------- - x = 0.24626398 y = 0.31030087 z = 0.48822742 - - moments of inertia (a.u.) - ------------------ - 884.769195244901 82.709401240001 -4.032067988624 - 82.709401240001 43.185607018191 -47.729751781233 - -4.032067988624 -47.729751781233 878.596745971348 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.782445 0.000000 7.621561 - 1 0 1 0 -0.325311 0.000000 11.739086 - 1 0 0 1 -1.488124 0.000000 15.433697 - - 2 2 0 0 -19.765018 0.000000 14.049728 - 2 1 1 0 1.725357 0.000000 -37.866656 - 2 1 0 1 -0.240235 0.000000 6.087222 - 2 0 2 0 -46.325392 0.000000 419.052773 - 2 0 1 1 -3.185521 0.000000 26.461729 - 2 0 0 2 -20.534431 0.000000 22.760153 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.363554 1.582620 -0.345727 0.007641 0.011185 0.017061 - 2 F -0.027582 5.277333 1.152486 0.010882 0.012702 0.022230 - 3 H 0.490653 2.147842 1.250005 -0.025422 0.001005 -0.044146 - 4 H 0.647857 1.395171 -2.073185 -0.001886 -0.014163 0.004657 - 5 H -2.283726 0.994094 -0.376302 0.008607 -0.013210 -0.001457 - 6 Cl 0.658608 -2.928808 0.490304 0.000178 0.002483 0.001656 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63696883455361 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36655855 1.35082069 -0.40332377 2.000 - 2 0.12114928 5.37350222 1.43221058 1.720 - 3 0.38509987 2.28520414 1.10816394 1.300 - 4 0.61661149 1.29968840 -2.15437617 1.300 - 5 -2.32227260 0.90384333 -0.46253883 1.300 - 6 0.68822703 -2.74480736 0.57744521 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 26, 444 ) 444 - 3 ( 7, 47 ) 47 - 4 ( 13, 155 ) 155 - 5 ( 14, 148 ) 148 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.502 angstrom**2 - molecular volume = 55.871 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 157.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 157.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6348182035 2.85D-04 1.07D-04 155.0 - 2 -595.6348182297 1.15D-05 6.54D-06 155.1 - 3 -595.6348184567 1.92D-06 7.86D-07 155.2 - 4 -595.6348181964 2.13D-06 1.00D-06 155.3 - 5 -595.6348182787 7.39D-07 5.36D-07 155.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6348182787 - (electrostatic) solvation energy = 595.6348182787 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634818278734 - One-electron energy = -1001.802541913591 - Two-electron energy = 318.908163554743 - Nuclear repulsion energy = 80.837743371187 - COSMO energy = 6.421816708927 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0320 - 2 -25.8455 - 3 -11.2408 - 4 -10.4216 - 5 -7.8849 - 6 -7.8832 - 7 -7.8832 - 8 -1.2701 - 9 -1.0206 - 10 -0.9298 - 11 -0.6344 - 12 -0.6185 - 13 -0.4306 - 14 -0.4061 - 15 -0.4048 - 16 -0.3752 - 17 -0.3705 - 18 -0.3412 - 19 0.1200 - 20 0.3031 - 21 0.3495 - 22 0.4428 - 23 0.7344 - 24 0.8168 - 25 0.8243 - 26 0.9064 - 27 0.9427 - 28 0.9525 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.270092D+00 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820284 2 F s 10 -0.251929 2 F s - 11 0.230168 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.020608D+00 - MO Center= 1.9D-01, -7.9D-01, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.478603 6 Cl s 34 0.429528 6 Cl s - 26 -0.388360 6 Cl s 6 0.329585 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.297681D-01 - MO Center= -4.0D-02, 1.1D-01, -7.6D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535554 1 C s 34 -0.344612 6 Cl s - 30 -0.307129 6 Cl s 26 0.260878 6 Cl s - 2 0.199283 1 C s 1 -0.182086 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.343640D-01 - MO Center= -1.1D-01, 9.1D-01, -2.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.338685 1 C pz 9 0.263250 1 C pz - 19 0.250402 3 H s 3 0.178356 1 C px - 4 0.152999 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.184605D-01 - MO Center= -2.9D-01, 6.3D-01, -4.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349129 1 C px 7 0.259318 1 C px - 21 0.231304 4 H s 23 -0.229304 5 H s - 5 -0.203835 1 C pz 22 0.164215 4 H s - 24 -0.160456 5 H s 9 -0.151316 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.305866D-01 - MO Center= 2.3D-01, -6.2D-01, 2.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.466350 6 Cl py 36 0.434829 6 Cl py - 28 -0.221877 6 Cl py 8 -0.177411 1 C py - 17 0.160186 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.061274D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.498268 6 Cl pz 37 0.487102 6 Cl pz - 31 0.257396 6 Cl px 35 0.251718 6 Cl px - 29 -0.234613 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.048270D-01 - MO Center= 3.5D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.502030 6 Cl px 35 0.490738 6 Cl px - 33 -0.271010 6 Cl pz 37 -0.264877 6 Cl pz - 27 -0.236190 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.752189D-01 - MO Center= 6.3D-02, 2.8D+00, 7.5D-01, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548907 2 F px 12 0.439883 2 F px - 18 -0.318294 2 F pz 14 -0.255074 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.705344D-01 - MO Center= 7.0D-02, 2.7D+00, 7.4D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.496911 2 F pz 14 0.396695 2 F pz - 16 0.316469 2 F px 12 0.254107 2 F px - 20 0.233228 3 H s 17 -0.196204 2 F py - 6 -0.178947 1 C s 13 -0.166689 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.412368D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.534647 2 F py 13 0.429702 2 F py - 36 -0.250894 6 Cl py 6 0.219336 1 C s - 32 -0.214870 6 Cl py 18 0.198507 2 F pz - 9 0.157013 1 C pz 14 0.156606 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.200200D-01 - MO Center= -9.8D-02, 4.2D-01, -1.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.743385 1 C py 36 0.415830 6 Cl py - 4 0.406032 1 C py 32 0.236115 6 Cl py - 6 -0.190008 1 C s 7 -0.180962 1 C px - 34 0.167766 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.030544D-01 - MO Center= -4.1D-01, 5.8D-01, -6.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.099471 1 C s 22 -1.382661 4 H s - 24 -1.329423 5 H s 9 -0.546600 1 C pz - 20 -0.313513 3 H s 7 -0.268822 1 C px - 1 -0.150898 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.495009D-01 - MO Center= -4.8D-01, 5.8D-01, -6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.577957 5 H s 22 1.534473 4 H s - 7 -1.261562 1 C px 9 0.724761 1 C pz - 3 -0.256820 1 C px 8 -0.168338 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.428290D-01 - MO Center= 2.4D-01, 1.2D+00, 6.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.458622 3 H s 9 -1.246916 1 C pz - 6 -1.086744 1 C s 8 -0.680131 1 C py - 7 -0.644037 1 C px 24 -0.472048 5 H s - 22 -0.442317 4 H s 15 -0.304091 2 F s - 17 0.270496 2 F py 5 -0.193000 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.344130D-01 - MO Center= 4.5D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724474 6 Cl s 34 -1.626163 6 Cl s - 26 -0.402868 6 Cl s 32 -0.392689 6 Cl py - 36 0.324375 6 Cl py 6 -0.219191 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.167517D-01 - MO Center= 2.2D-01, -9.4D-01, 1.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.932367 6 Cl pz 37 -0.821201 6 Cl pz - 9 -0.578124 1 C pz 32 0.384427 6 Cl py - 31 0.380585 6 Cl px 36 -0.361195 6 Cl py - 35 -0.331912 6 Cl px 19 0.310029 3 H s - 5 0.279798 1 C pz 8 -0.274230 1 C py - - Vector 25 Occ=0.000000D+00 E= 8.242777D-01 - MO Center= 2.7D-01, -9.7D-01, 2.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.979942 6 Cl px 35 -0.877440 6 Cl px - 7 -0.545072 1 C px 33 -0.465006 6 Cl pz - 37 0.418741 6 Cl pz 27 -0.285543 6 Cl px - 3 0.260297 1 C px 23 -0.258820 5 H s - 9 0.255005 1 C pz 21 0.246581 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.064405D-01 - MO Center= 1.4D-01, -7.2D-01, 6.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.215839 6 Cl py 32 -1.000877 6 Cl py - 34 0.806641 6 Cl s 30 -0.645302 6 Cl s - 8 0.635202 1 C py 35 -0.346620 6 Cl px - 9 -0.295251 1 C pz 31 0.295011 6 Cl px - 21 -0.290280 4 H s 37 -0.291525 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.426503D-01 - MO Center= 1.2D-02, 2.9D-01, 2.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.248074 1 C px 3 -0.635090 1 C px - 35 -0.615040 6 Cl px 9 -0.590663 1 C pz - 31 0.515665 6 Cl px 23 0.450471 5 H s - 21 -0.404891 4 H s 37 0.305704 6 Cl pz - 5 0.301448 1 C pz 33 -0.258081 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.524906D-01 - MO Center= -1.3D-01, 6.7D-02, -1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.274170 1 C pz 5 -0.661570 1 C pz - 37 -0.664833 6 Cl pz 7 0.564858 1 C px - 33 0.562608 6 Cl pz 8 0.433235 1 C py - 19 -0.430975 3 H s 3 -0.314590 1 C px - 35 -0.306084 6 Cl px 20 -0.261647 3 H s - - - center of mass - -------------- - x = 0.29914967 y = 0.38902180 z = 0.59488956 - - moments of inertia (a.u.) - ------------------ - 865.566135176344 68.081555238974 -6.863799476084 - 68.081555238974 52.545950309100 -67.591589094947 - -6.863799476084 -67.591589094947 849.516637093241 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.840471 0.000000 9.270290 - 1 0 1 0 -1.649329 0.000000 14.293455 - 1 0 0 1 -1.867886 0.000000 18.777770 - - 2 2 0 0 -19.592824 0.000000 14.911907 - 2 1 1 0 0.681178 0.000000 -29.643362 - 2 1 0 1 -0.437986 0.000000 9.377162 - 2 0 2 0 -47.955646 0.000000 406.624761 - 2 0 1 1 -5.398415 0.000000 38.364683 - 2 0 0 2 -21.241414 0.000000 31.188901 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.366559 1.350821 -0.403324 -0.007745 0.054779 -0.011342 - 2 F 0.121149 5.373502 1.432211 0.001544 0.003138 0.004413 - 3 H 0.385100 2.285204 1.108164 -0.014793 -0.025441 -0.032734 - 4 H 0.616611 1.299688 -2.154376 -0.001012 -0.007653 0.006168 - 5 H -2.322273 0.903843 -0.462539 0.019779 -0.013710 0.030766 - 6 Cl 0.688227 -2.744807 0.577445 0.002227 -0.011113 0.002729 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63481827873397 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38329036 1.18253303 -0.46733207 2.000 - 2 0.28886298 5.45539420 1.74266214 1.720 - 3 0.27141723 2.38643343 0.94382168 1.300 - 4 0.57617095 1.18728673 -2.24216030 1.300 - 5 -2.36094818 0.80047163 -0.56913003 1.300 - 6 0.73004390 -2.54386758 0.68971954 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 177 ) 177 - 2 ( 28, 464 ) 464 - 3 ( 5, 25 ) 25 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 461 ) 461 - number of -cosmo- surface points = 110 - molecular surface = 90.011 angstrom**2 - molecular volume = 55.532 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 158.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 158.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.881D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6424740054 3.08D-04 1.22D-04 155.9 - 2 -595.6424740786 7.56D-06 5.49D-06 156.0 - 3 -595.6424740725 1.38D-06 8.87D-07 156.1 - 4 -595.6424739933 7.45D-07 3.56D-07 156.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6424739933 - (electrostatic) solvation energy = 595.6424739933 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.642473993250 - One-electron energy = -1003.194438949665 - Two-electron energy = 319.547207174730 - Nuclear repulsion energy = 81.595190908603 - COSMO energy = 6.409566873082 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8213 - 3 -11.2270 - 4 -10.4454 - 5 -7.9089 - 6 -7.9065 - 7 -7.9065 - 8 -1.2489 - 9 -1.0469 - 10 -0.9216 - 11 -0.6178 - 12 -0.6089 - 13 -0.4504 - 14 -0.4217 - 15 -0.4199 - 16 -0.3562 - 17 -0.3543 - 18 -0.3329 - 19 0.1331 - 20 0.3055 - 21 0.3479 - 22 0.4807 - 23 0.7315 - 24 0.8105 - 25 0.8168 - 26 0.8845 - 27 0.9467 - 28 0.9595 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.248940D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.822435 2 F s 10 -0.252342 2 F s - 11 0.229651 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.046875D+00 - MO Center= 2.2D-01, -8.2D-01, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.498851 6 Cl s 34 0.430539 6 Cl s - 26 -0.401421 6 Cl s 6 0.313950 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.216315D-01 - MO Center= -8.0D-02, 1.7D-01, -1.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.570186 1 C s 34 -0.328098 6 Cl s - 30 -0.287445 6 Cl s 26 0.242016 6 Cl s - 2 0.194927 1 C s 1 -0.186639 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.178443D-01 - MO Center= -1.4D-01, 8.2D-01, -4.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.309255 1 C pz 9 0.256616 1 C pz - 19 0.244591 3 H s 4 0.187358 1 C py - 3 0.181021 1 C px 8 0.150819 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.088534D-01 - MO Center= -2.8D-01, 5.3D-01, -4.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.331494 1 C px 7 0.253336 1 C px - 21 0.233273 4 H s 23 -0.217294 5 H s - 5 -0.215348 1 C pz 22 0.170795 4 H s - 9 -0.166501 1 C pz 24 -0.160467 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.504478D-01 - MO Center= 2.5D-01, -7.9D-01, 2.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.473850 6 Cl py 36 0.418280 6 Cl py - 28 -0.224766 6 Cl py 8 -0.184277 1 C py - 4 -0.155947 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.216728D-01 - MO Center= 3.7D-01, -1.2D+00, 3.7D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.487547 6 Cl pz 37 0.460823 6 Cl pz - 31 0.267982 6 Cl px 35 0.253485 6 Cl px - 29 -0.227886 6 Cl pz 32 0.156632 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.198581D-01 - MO Center= 3.6D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.499235 6 Cl px 35 0.472320 6 Cl px - 33 -0.292365 6 Cl pz 37 -0.276416 6 Cl pz - 27 -0.233118 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.561644D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.563897 2 F px 12 0.448433 2 F px - 18 -0.300692 2 F pz 14 -0.239297 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.543287D-01 - MO Center= 1.5D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.530086 2 F pz 14 0.419042 2 F pz - 16 0.305845 2 F px 12 0.242783 2 F px - 17 -0.180356 2 F py 13 -0.150894 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.328798D-01 - MO Center= 1.5D-01, 2.5D+00, 8.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.552848 2 F py 13 0.449870 2 F py - 6 0.296052 1 C s 20 -0.264416 3 H s - 9 0.194452 1 C pz 18 0.189081 2 F pz - 14 0.152904 2 F pz 36 -0.150211 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.330968D-01 - MO Center= -5.0D-02, 1.3D-01, -8.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.780281 1 C py 36 0.536517 6 Cl py - 6 -0.402917 1 C s 4 0.364749 1 C py - 34 0.275816 6 Cl s 32 0.265483 6 Cl py - 7 -0.215495 1 C px 9 -0.202346 1 C pz - 37 -0.162560 6 Cl pz 35 -0.156969 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.054611D-01 - MO Center= -4.8D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.043855 1 C s 24 -1.384504 5 H s - 22 -1.357342 4 H s 9 -0.619770 1 C pz - 7 -0.357690 1 C px 20 -0.219049 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.479484D-01 - MO Center= -4.5D-01, 5.2D-01, -7.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.551299 4 H s 24 -1.525128 5 H s - 7 -1.255700 1 C px 9 0.728745 1 C pz - 3 -0.251315 1 C px 8 -0.162827 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.807117D-01 - MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.420427 3 H s 6 -1.140236 1 C s - 9 -1.139964 1 C pz 8 -0.846376 1 C py - 7 -0.550659 1 C px 24 -0.385131 5 H s - 22 -0.364298 4 H s 15 -0.348253 2 F s - 17 0.327035 2 F py 5 -0.187434 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.315408D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705622 6 Cl s 34 -1.647816 6 Cl s - 32 -0.434853 6 Cl py 26 -0.391669 6 Cl s - 36 0.325653 6 Cl py 6 -0.198853 1 C s - 8 -0.158699 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.104534D-01 - MO Center= 2.8D-01, -9.7D-01, 2.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.918945 6 Cl pz 37 -0.811074 6 Cl pz - 32 0.490819 6 Cl py 36 -0.481013 6 Cl py - 31 0.400375 6 Cl px 9 -0.395499 1 C pz - 35 -0.346915 6 Cl px 8 -0.286914 1 C py - 19 0.284256 3 H s 29 -0.267461 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.168301D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.997310 6 Cl px 35 -0.902353 6 Cl px - 33 -0.512918 6 Cl pz 37 0.466633 6 Cl pz - 7 -0.405824 1 C px 27 -0.289314 6 Cl px - 23 -0.228787 5 H s 21 0.223258 4 H s - 3 0.216379 1 C px 9 0.209609 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.845396D-01 - MO Center= 1.4D-01, -6.3D-01, 9.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.240178 6 Cl py 34 1.051827 6 Cl s - 32 -0.896666 6 Cl py 8 0.846843 1 C py - 30 -0.761064 6 Cl s 37 -0.486219 6 Cl pz - 35 -0.440518 6 Cl px 33 0.379167 6 Cl pz - 4 -0.338147 1 C py 31 0.337063 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.467209D-01 - MO Center= -2.9D-02, 3.3D-01, -5.7D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.249574 1 C px 9 -0.673132 1 C pz - 3 -0.639555 1 C px 35 -0.582319 6 Cl px - 23 0.458138 5 H s 21 -0.441901 4 H s - 31 0.437536 6 Cl px 5 0.346248 1 C pz - 37 0.321984 6 Cl pz 33 -0.244403 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.595272D-01 - MO Center= -1.5D-01, 1.3D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268681 1 C pz 5 -0.667028 1 C pz - 7 0.626831 1 C px 37 -0.586214 6 Cl pz - 8 0.545633 1 C py 33 0.441118 6 Cl pz - 19 -0.431214 3 H s 3 -0.342752 1 C px - 35 -0.281783 6 Cl px 21 0.275671 4 H s - - - center of mass - -------------- - x = 0.36080275 y = 0.48247723 z = 0.72091466 - - moments of inertia (a.u.) - ------------------ - 847.623647546703 53.014355156381 -11.686170415592 - 53.014355156381 66.417472658512 -87.760898892251 - -11.686170415592 -87.760898892251 819.267635613094 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.48 1.21 1.48 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.891249 0.000000 11.197411 - 1 0 1 0 -2.572961 0.000000 17.322189 - 1 0 0 1 -2.169549 0.000000 22.737730 - - 2 2 0 0 -19.615004 0.000000 16.672551 - 2 1 1 0 -0.402446 0.000000 -20.666136 - 2 1 0 1 -0.750105 0.000000 14.473181 - 2 0 2 0 -48.194215 0.000000 393.999166 - 2 0 1 1 -7.353604 0.000000 51.553637 - 2 0 0 2 -22.185433 0.000000 42.971350 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.383290 1.182533 -0.467332 0.001700 0.050181 0.014134 - 2 F 0.288863 5.455394 1.742662 -0.001329 0.004607 -0.000579 - 3 H 0.271417 2.386433 0.943822 -0.008105 -0.031793 -0.023250 - 4 H 0.576171 1.187287 -2.242160 0.000144 -0.003879 0.004207 - 5 H -2.360948 0.800472 -0.569130 0.004518 -0.004297 0.002284 - 6 Cl 0.730044 -2.543868 0.689720 0.003071 -0.014817 0.003203 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64247399325006 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41607412 1.07674165 -0.55206187 2.000 - 2 0.45735080 5.53448999 2.05631021 1.720 - 3 0.16024274 2.45236475 0.77779961 1.300 - 4 0.53423624 1.07201641 -2.33361781 1.300 - 5 -2.39337260 0.68518788 -0.67206921 1.300 - 6 0.77987345 -2.35254925 0.82122003 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 183 ) 183 - 2 ( 28, 481 ) 481 - 3 ( 3, 5 ) 5 - 4 ( 14, 161 ) 161 - 5 ( 14, 153 ) 153 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 106 - molecular surface = 90.113 angstrom**2 - molecular volume = 55.618 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 159.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 159.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.846D+04 #integrals = 1.755D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6491844091 2.19D-04 8.91D-05 156.8 - 2 -595.6491844914 9.77D-07 5.32D-07 156.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6491844914 - (electrostatic) solvation energy = 595.6491844914 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649184491376 - One-electron energy = -1003.794908056172 - Two-electron energy = 319.776481779360 - Nuclear repulsion energy = 81.935375663081 - COSMO energy = 6.433866122355 - - Time for solution = 0.2s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0671 - 2 -25.8148 - 3 -11.2223 - 4 -10.4585 - 5 -7.9221 - 6 -7.9193 - 7 -7.9193 - 8 -1.2412 - 9 -1.0658 - 10 -0.9175 - 11 -0.6108 - 12 -0.6064 - 13 -0.4668 - 14 -0.4294 - 15 -0.4275 - 16 -0.3505 - 17 -0.3500 - 18 -0.3316 - 19 0.1463 - 20 0.3074 - 21 0.3467 - 22 0.4820 - 23 0.7304 - 24 0.8091 - 25 0.8133 - 26 0.8725 - 27 0.9469 - 28 0.9622 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.241246D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824775 2 F s 10 -0.252799 2 F s - 11 0.229839 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.065826D+00 - MO Center= 2.4D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.502645 6 Cl s 34 0.419853 6 Cl s - 26 -0.402198 6 Cl s 6 0.317822 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.174592D-01 - MO Center= -9.3D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.580491 1 C s 34 -0.331469 6 Cl s - 30 -0.289141 6 Cl s 26 0.241292 6 Cl s - 2 0.188874 1 C s 1 -0.186100 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.108492D-01 - MO Center= -1.5D-01, 7.4D-01, -9.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.293633 1 C pz 9 0.250172 1 C pz - 19 0.241693 3 H s 4 0.211331 1 C py - 8 0.179938 1 C py 3 0.165326 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.064309D-01 - MO Center= -2.8D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.328106 1 C px 7 0.257600 1 C px - 21 0.228392 4 H s 23 -0.213581 5 H s - 5 -0.209363 1 C pz 22 0.167076 4 H s - 9 -0.166205 1 C pz 24 -0.157938 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.667819D-01 - MO Center= 2.5D-01, -7.5D-01, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.455185 6 Cl py 36 0.379066 6 Cl py - 28 -0.215232 6 Cl py 8 -0.193435 1 C py - 4 -0.174376 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.293720D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.472010 6 Cl pz 37 0.438005 6 Cl pz - 31 0.252199 6 Cl px 35 0.234308 6 Cl px - 32 0.225300 6 Cl py 29 -0.219621 6 Cl pz - 36 0.209456 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.275104D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501137 6 Cl px 35 0.466082 6 Cl px - 33 -0.293979 6 Cl pz 37 -0.273051 6 Cl pz - 27 -0.232994 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.505316D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.636211 2 F px 12 0.504938 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.499541D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.586510 2 F pz 14 0.464484 2 F pz - 17 -0.251129 2 F py 13 -0.202305 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.315833D-01 - MO Center= 2.2D-01, 2.6D+00, 9.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.537912 2 F py 13 0.439361 2 F py - 20 -0.318033 3 H s 6 0.312902 1 C s - 18 0.228879 2 F pz 9 0.187671 1 C pz - 14 0.187424 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.462800D-01 - MO Center= -2.1D-02, -4.0D-03, -6.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.782439 1 C py 36 0.605076 6 Cl py - 6 -0.571163 1 C s 34 0.365671 6 Cl s - 4 0.329797 1 C py 9 -0.279568 1 C pz - 32 0.270673 6 Cl py 7 -0.259985 1 C px - 37 -0.238110 6 Cl pz 35 -0.207271 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.074145D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.020236 1 C s 24 -1.396329 5 H s - 22 -1.354031 4 H s 9 -0.653623 1 C pz - 7 -0.385156 1 C px 20 -0.191331 3 H s - 30 0.164222 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.467065D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553214 4 H s 24 -1.512424 5 H s - 7 -1.257713 1 C px 9 0.730229 1 C pz - 3 -0.247403 1 C px 8 -0.165591 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.819665D-01 - MO Center= 9.6D-02, 1.2D+00, 4.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.279871 3 H s 6 -1.064990 1 C s - 9 -1.033541 1 C pz 8 -0.905453 1 C py - 7 -0.471490 1 C px 24 -0.351261 5 H s - 22 -0.342639 4 H s 15 -0.308064 2 F s - 17 0.304479 2 F py 5 -0.183588 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.303656D-01 - MO Center= 5.2D-01, -1.5D+00, 5.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.694910 6 Cl s 34 -1.670025 6 Cl s - 32 -0.443700 6 Cl py 26 -0.384597 6 Cl s - 36 0.307353 6 Cl py 8 -0.196071 1 C py - 33 0.184906 6 Cl pz 6 -0.179640 1 C s - 31 0.160242 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.090669D-01 - MO Center= 3.3D-01, -9.6D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.902710 6 Cl pz 37 -0.801772 6 Cl pz - 32 0.584277 6 Cl py 36 -0.574695 6 Cl py - 31 0.383193 6 Cl px 35 -0.332808 6 Cl px - 9 -0.291437 1 C pz 8 -0.273613 1 C py - 19 0.261584 3 H s 29 -0.261732 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.132745D-01 - MO Center= 3.4D-01, -9.9D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.010705 6 Cl px 35 -0.922220 6 Cl px - 33 -0.526172 6 Cl pz 37 0.483152 6 Cl pz - 7 -0.331919 1 C px 27 -0.292285 6 Cl px - 23 -0.212116 5 H s 21 0.208667 4 H s - 3 0.191198 1 C px 9 0.177724 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.725265D-01 - MO Center= 1.7D-01, -6.3D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.242024 6 Cl py 34 1.200236 6 Cl s - 8 0.916748 1 C py 32 -0.837204 6 Cl py - 30 -0.819684 6 Cl s 37 -0.624399 6 Cl pz - 35 -0.518363 6 Cl px 33 0.453856 6 Cl pz - 31 0.371334 6 Cl px 4 -0.340361 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.469330D-01 - MO Center= -5.4D-02, 3.5D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272596 1 C px 9 -0.677366 1 C pz - 3 -0.654779 1 C px 35 -0.572756 6 Cl px - 23 0.470286 5 H s 21 -0.450452 4 H s - 31 0.396032 6 Cl px 5 0.345694 1 C pz - 37 0.313176 6 Cl pz 33 -0.218828 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.621891D-01 - MO Center= -1.8D-01, 1.5D-01, -2.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.269111 1 C pz 5 -0.666135 1 C pz - 8 0.657101 1 C py 7 0.594267 1 C px - 37 -0.532899 6 Cl pz 19 -0.444182 3 H s - 33 0.363526 6 Cl pz 36 -0.339313 6 Cl py - 3 -0.322849 1 C px 21 0.293768 4 H s - - - center of mass - -------------- - x = 0.42404445 y = 0.58042471 z = 0.85393596 - - moments of inertia (a.u.) - ------------------ - 837.647398708396 39.104165793847 -18.527486705732 - 39.104165793847 84.818754645560 -106.264233898338 - -18.527486705732 -106.264233898338 794.829737903610 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.002421 0.000000 13.178668 - 1 0 1 0 -3.152860 0.000000 20.487092 - 1 0 0 1 -2.495917 0.000000 26.927274 - - 2 2 0 0 -19.686728 0.000000 19.299997 - 2 1 1 0 -1.392959 0.000000 -11.771163 - 2 1 0 1 -1.155856 0.000000 21.216344 - 2 0 2 0 -48.503316 0.000000 384.350541 - 2 0 1 1 -9.154350 0.000000 64.961035 - 2 0 0 2 -23.259087 0.000000 57.851600 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.416074 1.076742 -0.552062 -0.001127 0.035532 0.004078 - 2 F 0.457351 5.534490 2.056310 -0.000574 0.008682 0.000890 - 3 H 0.160243 2.452365 0.777800 -0.003658 -0.025901 -0.013705 - 4 H 0.534236 1.072016 -2.333618 -0.000103 -0.002762 0.004010 - 5 H -2.393373 0.685188 -0.672069 0.003987 -0.003388 0.001985 - 6 Cl 0.779873 -2.352549 0.821220 0.001475 -0.012164 0.002743 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64918449137610 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45164051 0.98012668 -0.63108324 2.000 - 2 0.62103161 5.62003361 2.36259620 1.720 - 3 0.05896295 2.49759761 0.61531248 1.300 - 4 0.49064945 0.95852960 -2.42692158 1.300 - 5 -2.43423532 0.57804280 -0.77285287 1.300 - 6 0.83748833 -2.16607887 0.95052997 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 194 ) 194 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 445 ) 445 - number of -cosmo- surface points = 106 - molecular surface = 91.619 angstrom**2 - molecular volume = 56.503 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 160.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 160.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.806D+04 #integrals = 1.727D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6507307761 9.54D-05 3.50D-05 157.5 - 2 -595.6507310745 4.53D-06 2.09D-06 157.6 - 3 -595.6507306637 2.37D-06 1.15D-06 157.6 - 4 -595.6507308681 1.33D-06 1.07D-06 157.7 - 5 -595.6507308579 3.61D-07 3.05D-07 157.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6507308579 - (electrostatic) solvation energy = 595.6507308579 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650730857936 - One-electron energy = -1003.852871555904 - Two-electron energy = 319.766398724986 - Nuclear repulsion energy = 82.021283775744 - COSMO energy = 6.414458197237 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0752 - 2 -25.8068 - 3 -11.2225 - 4 -10.4676 - 5 -7.9314 - 6 -7.9282 - 7 -7.9281 - 8 -1.2324 - 9 -1.0816 - 10 -0.9139 - 11 -0.6061 - 12 -0.6048 - 13 -0.4820 - 14 -0.4336 - 15 -0.4324 - 16 -0.3432 - 17 -0.3430 - 18 -0.3272 - 19 0.1594 - 20 0.3077 - 21 0.3435 - 22 0.4575 - 23 0.7297 - 24 0.8088 - 25 0.8102 - 26 0.8653 - 27 0.9497 - 28 0.9656 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.232387D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.828529 2 F s 10 -0.253288 2 F s - 11 0.229665 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081599D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.504483 6 Cl s 34 0.408556 6 Cl s - 26 -0.401727 6 Cl s 6 0.321214 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.139368D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.584960 1 C s 34 -0.337019 6 Cl s - 30 -0.291877 6 Cl s 26 0.242024 6 Cl s - 1 -0.184908 1 C s 2 0.184152 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.061112D-01 - MO Center= -2.2D-01, 6.4D-01, -1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.250319 1 C pz 19 0.234253 3 H s - 4 0.230167 1 C py 9 0.218694 1 C pz - 8 0.202156 1 C py 3 0.194051 1 C px - 7 0.163371 1 C px 23 -0.158560 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.048286D-01 - MO Center= -2.4D-01, 3.9D-01, -5.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.302089 1 C px 7 0.242829 1 C px - 5 -0.238957 1 C pz 21 0.235265 4 H s - 9 -0.196616 1 C pz 23 -0.190382 5 H s - 22 0.171156 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.820335D-01 - MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.423574 6 Cl py 36 0.331848 6 Cl py - 8 -0.200942 1 C py 28 -0.199694 6 Cl py - 33 -0.192534 6 Cl pz 4 -0.187508 1 C py - 31 -0.160941 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.336267D-01 - MO Center= 4.0D-01, -9.8D-01, 4.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.425061 6 Cl pz 37 0.390076 6 Cl pz - 32 0.296561 6 Cl py 36 0.271849 6 Cl py - 31 0.263789 6 Cl px 35 0.242594 6 Cl px - 29 -0.197069 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.324097D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.483280 6 Cl px 35 0.444379 6 Cl px - 33 -0.325055 6 Cl pz 37 -0.298479 6 Cl pz - 27 -0.223972 6 Cl px 29 0.150625 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.432182D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634312 2 F px 12 0.502909 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.430219D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.555398 2 F pz 14 0.440104 2 F pz - 17 -0.320318 2 F py 13 -0.254726 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.271934D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.514756 2 F py 13 0.417553 2 F py - 20 -0.332655 3 H s 6 0.300423 1 C s - 18 0.287602 2 F pz 14 0.233745 2 F pz - 8 0.168864 1 C py 9 0.163459 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.594458D-01 - MO Center= 5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.767882 1 C py 6 0.738222 1 C s - 36 -0.644353 6 Cl py 34 -0.447949 6 Cl s - 9 0.350391 1 C pz 37 0.321664 6 Cl pz - 4 -0.300384 1 C py 7 0.296543 1 C px - 32 -0.264046 6 Cl py 35 0.262104 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.076821D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.988221 1 C s 24 -1.385661 5 H s - 22 -1.347545 4 H s 9 -0.677797 1 C pz - 7 -0.397888 1 C px 20 -0.200907 3 H s - 30 0.174702 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.435020D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.534432 4 H s 24 -1.499008 5 H s - 7 -1.253220 1 C px 9 0.722203 1 C pz - 3 -0.246650 1 C px 8 -0.162295 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.575214D-01 - MO Center= 3.2D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.118602 3 H s 6 -0.956679 1 C s - 8 -0.928229 1 C py 9 -0.932789 1 C pz - 7 -0.410787 1 C px 24 -0.346227 5 H s - 22 -0.340070 4 H s 17 0.247492 2 F py - 15 -0.234854 2 F s 4 -0.179434 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.296628D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.692854 6 Cl s 34 -1.700742 6 Cl s - 32 -0.434616 6 Cl py 26 -0.380100 6 Cl s - 36 0.275359 6 Cl py 33 0.221896 6 Cl pz - 8 -0.217856 1 C py 31 0.182541 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.087845D-01 - MO Center= 3.8D-01, -9.5D-01, 4.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.819979 6 Cl pz 37 -0.738748 6 Cl pz - 32 0.673707 6 Cl py 36 -0.651725 6 Cl py - 31 0.476060 6 Cl px 35 -0.425595 6 Cl px - 29 -0.236845 6 Cl pz 19 0.232966 3 H s - 8 -0.227880 1 C py 9 -0.198365 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.101853D-01 - MO Center= 3.6D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972600 6 Cl px 35 -0.896427 6 Cl px - 33 -0.629647 6 Cl pz 37 0.579589 6 Cl pz - 27 -0.280568 6 Cl px 7 -0.263097 1 C px - 21 0.207144 4 H s 23 -0.191022 5 H s - 29 0.181657 6 Cl pz 9 0.170297 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.652985D-01 - MO Center= 2.3D-01, -6.6D-01, 2.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.315004 6 Cl s 36 1.253064 6 Cl py - 8 0.900000 1 C py 30 -0.864708 6 Cl s - 32 -0.816285 6 Cl py 37 -0.734224 6 Cl pz - 35 -0.576291 6 Cl px 33 0.503169 6 Cl pz - 31 0.390811 6 Cl px 9 -0.385721 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.496528D-01 - MO Center= -8.3D-02, 3.5D-01, -8.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270027 1 C px 9 -0.716165 1 C pz - 3 -0.656718 1 C px 35 -0.564756 6 Cl px - 23 0.468578 5 H s 21 -0.465529 4 H s - 5 0.368756 1 C pz 31 0.362972 6 Cl px - 37 0.319120 6 Cl pz 33 -0.206420 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.655827D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.222643 1 C pz 8 0.785044 1 C py - 5 -0.638704 1 C pz 7 0.592559 1 C px - 37 -0.477962 6 Cl pz 19 -0.469474 3 H s - 36 -0.383221 6 Cl py 4 -0.363516 1 C py - 3 -0.314981 1 C px 33 0.297106 6 Cl pz - - - center of mass - -------------- - x = 0.48942165 y = 0.67912922 z = 0.98486866 - - moments of inertia (a.u.) - ------------------ - 833.809282947112 26.166082289189 -26.610710557135 - 26.166082289189 106.415276404756 -125.447075325382 - -26.610710557135 -125.447075325382 775.382293967006 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.49 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.134171 0.000000 15.232120 - 1 0 1 0 -3.616697 0.000000 23.671892 - 1 0 0 1 -2.824448 0.000000 31.051414 - - 2 2 0 0 -19.803704 0.000000 22.788286 - 2 1 1 0 -2.358066 0.000000 -2.872665 - 2 1 0 1 -1.628684 0.000000 29.175159 - 2 0 2 0 -49.205116 0.000000 377.280057 - 2 0 1 1 -11.008770 0.000000 79.551677 - 2 0 0 2 -24.471700 0.000000 74.851826 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.451641 0.980127 -0.631083 -0.003963 0.010713 -0.009408 - 2 F 0.621032 5.620034 2.362596 0.001626 0.010904 0.004744 - 3 H 0.058963 2.497598 0.615312 -0.001955 -0.015084 -0.007341 - 4 H 0.490649 0.958530 -2.426922 0.000461 -0.001804 0.000689 - 5 H -2.434235 0.578043 -0.772853 0.000752 -0.002382 0.000549 - 6 Cl 0.837488 -2.166079 0.950530 0.003079 -0.002347 0.010766 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65073085793631 - neb: sum0a,sum0b,sum0,sum0_old= 2.4984858511895667E-002 2.5080248197167858E-002 2.5080248197167858E-002 2.4984858511895667E-002 6 F 1.5625000000000003E-003 - neb: sum,sum0,sum0_old= 2.4984858511895667E-002 2.5080248197167858E-002 2.4984858511895667E-002 - neb: ||,= 1.5806599416666338E-002 2.4984858511895667E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28974777 2.21532268 -0.07126401 2.000 - 2 -0.48873092 4.96725391 0.28162035 1.720 - 3 0.73811723 1.82395975 1.57270144 1.300 - 4 0.74072973 1.68008962 -1.75877574 1.300 - 5 -2.10652150 1.27172832 -0.08418612 1.300 - 6 0.52840976 -3.49010285 0.15748504 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 175 ) 175 - 2 ( 24, 361 ) 361 - 3 ( 9, 134 ) 134 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.271 angstrom**2 - molecular volume = 55.740 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 161.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 161.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.677D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7542957583 8.12D-05 2.21D-05 158.4 - 2 -595.7542954302 2.30D-06 5.74D-07 158.5 - 3 -595.7542955093 7.53D-07 3.25D-07 158.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7542955093 - (electrostatic) solvation energy = 595.7542955093 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.754295509266 - One-electron energy = -1001.654412192718 - Two-electron energy = 318.306533049255 - Nuclear repulsion energy = 81.069269927454 - COSMO energy = 6.524313706742 - - Time for solution = 0.2s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9727 - 2 -26.0988 - 3 -11.2221 - 4 -10.3617 - 5 -7.8245 - 6 -7.8245 - 7 -7.8245 - 8 -1.5157 - 9 -0.9485 - 10 -0.9267 - 11 -0.6552 - 12 -0.6419 - 13 -0.6022 - 14 -0.5083 - 15 -0.5081 - 16 -0.3629 - 17 -0.3627 - 18 -0.3595 - 19 0.3004 - 20 0.3284 - 21 0.3639 - 22 0.3811 - 23 0.7403 - 24 0.8681 - 25 0.8701 - 26 0.8763 - 27 0.9491 - 28 0.9589 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.485368D-01 - MO Center= 1.4D-01, -8.5D-01, 5.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.455492 6 Cl s 30 0.452687 6 Cl s - 26 -0.378490 6 Cl s 6 0.321948 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.267446D-01 - MO Center= -4.3D-05, 2.1D-01, 2.7D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.480863 1 C s 34 -0.335152 6 Cl s - 30 -0.319630 6 Cl s 26 0.270408 6 Cl s - 15 -0.221100 2 F s 2 0.175565 1 C s - 1 -0.165913 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.551698D-01 - MO Center= -1.9D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.311085 2 F pz 14 0.288355 2 F pz - 5 0.242790 1 C pz 9 0.215158 1 C pz - 16 0.204147 2 F px 12 0.188481 2 F px - 19 0.153479 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.418984D-01 - MO Center= -2.4D-01, 1.9D+00, -6.1D-03, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.352829 2 F px 12 0.326184 2 F px - 7 0.230934 1 C px 3 0.226261 1 C px - 18 -0.209764 2 F pz 14 -0.193893 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.021780D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.463366 2 F py 13 0.389601 2 F py - 4 -0.256175 1 C py 18 0.186631 2 F pz - 14 0.162482 2 F pz 8 -0.155854 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.083388D-01 - MO Center= -2.8D-01, 1.7D+00, 1.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.428363 2 F px 12 0.361621 2 F px - 3 -0.279276 1 C px 24 0.214081 5 H s - 23 0.196371 5 H s 19 -0.175922 3 H s - 20 -0.156673 3 H s 18 0.155603 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.080872D-01 - MO Center= -9.0D-02, 1.7D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.413789 2 F pz 14 0.349734 2 F pz - 5 -0.276471 1 C pz 22 0.230834 4 H s - 21 0.211015 4 H s - - Vector 16 Occ=2.000000D+00 E=-3.629343D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580684 6 Cl pz 33 0.549821 6 Cl pz - 29 -0.263164 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.627480D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.579450 6 Cl px 31 0.549021 6 Cl px - 27 -0.262741 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.595236D-01 - MO Center= 2.7D-01, -1.8D+00, 8.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575322 6 Cl py 32 0.552013 6 Cl py - 28 -0.263419 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.003975D-01 - MO Center= -6.4D-02, 1.1D+00, 1.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.564278 1 C s 20 -1.161887 3 H s - 8 -0.944416 1 C py 24 -0.776576 5 H s - 22 -0.770316 4 H s 15 0.357613 2 F s - 4 -0.263766 1 C py 17 -0.251387 2 F py - 7 0.235722 1 C px 9 0.172494 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.283744D-01 - MO Center= -3.0D-01, 9.8D-01, -4.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.554316 1 C s 22 -1.076390 4 H s - 24 -1.005685 5 H s 9 -0.584646 1 C pz - 15 -0.382138 2 F s 17 0.366162 2 F py - 7 -0.337667 1 C px 8 0.219345 1 C py - 13 0.199117 2 F py 30 0.198580 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.639430D-01 - MO Center= -3.8D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.507195 5 H s 22 1.441940 4 H s - 7 -1.193911 1 C px 9 0.660731 1 C pz - 3 -0.280327 1 C px 8 -0.167456 1 C py - 5 0.156149 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.810904D-01 - MO Center= 2.6D-01, 1.0D+00, 6.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.829367 3 H s 9 -1.132632 1 C pz - 6 -0.739676 1 C s 22 -0.580508 4 H s - 7 -0.572731 1 C px 24 -0.539311 5 H s - 8 -0.499057 1 C py 15 0.375560 2 F s - 17 -0.310550 2 F py 5 -0.233142 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.403423D-01 - MO Center= 2.6D-01, -1.7D+00, 7.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742921 6 Cl s 34 -1.603446 6 Cl s - 26 -0.417071 6 Cl s 6 -0.386248 1 C s - 4 -0.272517 1 C py 8 0.183932 1 C py - 20 0.175997 3 H s 32 -0.161777 6 Cl py - 36 0.152632 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.681020D-01 - MO Center= 2.0D-01, -1.5D+00, 8.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.124401 6 Cl pz 37 -1.039032 6 Cl pz - 9 -0.559204 1 C pz 29 -0.326816 6 Cl pz - 31 -0.270354 6 Cl px 21 -0.262888 4 H s - 35 0.250432 6 Cl px 5 0.181034 1 C pz - 22 -0.171423 4 H s 19 0.167032 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.700764D-01 - MO Center= 2.5D-01, -1.5D+00, 5.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.127641 6 Cl px 35 -1.043856 6 Cl px - 7 -0.521762 1 C px 27 -0.327598 6 Cl px - 33 0.275904 6 Cl pz 37 -0.255566 6 Cl pz - 23 -0.248030 5 H s 9 -0.180773 1 C pz - 24 -0.176061 5 H s 19 0.172346 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.763452D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.032629 6 Cl py 36 -0.920897 6 Cl py - 4 -0.500884 1 C py 8 0.408335 1 C py - 6 -0.328197 1 C s 28 -0.302293 6 Cl py - 20 0.164625 3 H s 31 -0.157813 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.491012D-01 - MO Center= -1.7D-01, 8.3D-01, -1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.189654 1 C pz 7 0.753884 1 C px - 5 -0.619984 1 C pz 19 -0.504760 3 H s - 3 -0.406310 1 C px 33 0.379783 6 Cl pz - 37 -0.378386 6 Cl pz 23 0.286376 5 H s - 21 0.242533 4 H s 31 0.225429 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.589117D-01 - MO Center= -7.2D-02, 9.1D-01, 7.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.116308 1 C px 9 -0.727077 1 C pz - 3 -0.617351 1 C px 21 -0.477809 4 H s - 23 0.451249 5 H s 5 0.400067 1 C pz - 35 -0.347020 6 Cl px 31 0.344394 6 Cl px - 37 0.233448 6 Cl pz 33 -0.232229 6 Cl pz - - - center of mass - -------------- - x = 0.07367971 y = 0.05394948 z = 0.14103147 - - moments of inertia (a.u.) - ------------------ - 967.907141335661 118.676862647890 0.138317845905 - 118.676862647890 27.189090800836 -4.741908474667 - 0.138317845905 -4.741908474667 981.735923172492 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.424847 0.000000 2.218226 - 1 0 1 0 2.230819 0.000000 3.441251 - 1 0 0 1 -0.294019 0.000000 4.513984 - - 2 2 0 0 -20.461004 0.000000 12.931061 - 2 1 1 0 2.739345 0.000000 -57.139773 - 2 1 0 1 0.007040 0.000000 0.335246 - 2 0 2 0 -41.135033 0.000000 466.349158 - 2 0 1 1 0.020353 0.000000 2.105400 - 2 0 0 2 -20.108635 0.000000 6.739657 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.289748 2.215323 -0.071264 0.001405 -0.026770 -0.003593 - 2 F -0.488731 4.967254 0.281620 0.010602 0.020984 0.023101 - 3 H 0.738117 1.823960 1.572701 -0.011697 0.024316 -0.013725 - 4 H 0.740730 1.680090 -1.758776 0.001680 -0.012489 -0.003844 - 5 H -2.106522 1.271728 -0.084186 -0.001324 -0.012336 -0.002212 - 6 Cl 0.528410 -3.490103 0.157485 -0.000665 0.006294 0.000273 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75429550926640 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32382689 2.07150952 -0.17582799 2.000 - 2 -0.31746644 5.03282392 0.59318921 1.720 - 3 0.65872547 1.88375911 1.46163649 1.300 - 4 0.69311341 1.57450481 -1.88149107 1.300 - 5 -2.17574115 1.17312981 -0.20219176 1.300 - 6 0.58745213 -3.26747574 0.30226608 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 381 ) 381 - 3 ( 8, 118 ) 118 - 4 ( 11, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.601 angstrom**2 - molecular volume = 55.920 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 162.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 162.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.703D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7191178894 1.01D-04 2.59D-05 159.2 - 2 -595.7191179421 2.73D-06 1.22D-06 159.2 - 3 -595.7191178388 1.64D-06 5.49D-07 159.3 - 4 -595.7191178827 1.15D-06 5.05D-07 159.4 - 5 -595.7191177779 4.89D-07 1.79D-07 159.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7191177779 - (electrostatic) solvation energy = 595.7191177779 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.719117777884 - One-electron energy = -1001.835582993014 - Two-electron energy = 318.552532806965 - Nuclear repulsion energy = 81.008184096624 - COSMO energy = 6.555748311540 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9741 - 2 -26.0678 - 3 -11.2292 - 4 -10.3631 - 5 -7.8260 - 6 -7.8259 - 7 -7.8258 - 8 -1.4635 - 9 -0.9557 - 10 -0.9262 - 11 -0.6455 - 12 -0.6121 - 13 -0.5500 - 14 -0.5126 - 15 -0.5005 - 16 -0.3643 - 17 -0.3640 - 18 -0.3591 - 19 0.2477 - 20 0.3089 - 21 0.3580 - 22 0.3795 - 23 0.7397 - 24 0.8642 - 25 0.8661 - 26 0.8951 - 27 0.9447 - 28 0.9568 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.463457D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.788181 2 F s 10 -0.248105 2 F s - 11 0.236978 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.556987D-01 - MO Center= 1.2D-01, -5.6D-01, 7.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.422523 6 Cl s 34 0.420030 6 Cl s - 6 0.367121 1 C s 26 -0.352217 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.262048D-01 - MO Center= 5.1D-02, -7.7D-02, 4.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460941 1 C s 34 -0.379408 6 Cl s - 30 -0.358232 6 Cl s 26 0.303851 6 Cl s - 15 -0.174353 2 F s 2 0.168892 1 C s - 1 -0.158645 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.455180D-01 - MO Center= -1.3D-01, 1.5D+00, 5.9D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.291908 1 C pz 9 0.223187 1 C pz - 17 -0.200426 2 F py 19 0.195004 3 H s - 18 0.189784 2 F pz 13 -0.177220 2 F py - 14 0.176224 2 F pz 3 0.150131 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.120678D-01 - MO Center= -2.3D-01, 1.6D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.297395 2 F px 12 0.271998 2 F px - 3 0.270606 1 C px 7 0.258791 1 C px - 23 -0.168162 5 H s 21 0.163890 4 H s - 18 -0.161478 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.500062D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.386228 2 F pz 14 0.331900 2 F pz - 17 0.321459 2 F py 13 0.268419 2 F py - 4 -0.201881 1 C py 8 -0.177344 1 C py - 16 0.163505 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.125671D-01 - MO Center= -2.2D-01, 2.0D+00, 6.0D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.433269 2 F px 12 0.369777 2 F px - 18 -0.251657 2 F pz 3 -0.214213 1 C px - 14 -0.214884 2 F pz 22 -0.186649 4 H s - 24 0.186837 5 H s 23 0.164743 5 H s - 21 -0.162701 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.005015D-01 - MO Center= -9.6D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.341701 2 F py 18 -0.299716 2 F pz - 13 0.284090 2 F py 14 -0.257317 2 F pz - 16 -0.232880 2 F px 5 0.212184 1 C pz - 12 -0.198472 2 F px 19 0.197633 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.643284D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.570156 6 Cl pz 33 0.540473 6 Cl pz - 29 -0.258625 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.639905D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.568859 6 Cl px 31 0.539729 6 Cl px - 27 -0.258206 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.590543D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574232 6 Cl py 32 0.547373 6 Cl py - 28 -0.261374 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.476924D-01 - MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.729526 1 C py 20 0.505128 3 H s - 17 0.427183 2 F py 15 -0.405073 2 F s - 4 0.370440 1 C py 9 -0.300220 1 C pz - 7 -0.263435 1 C px 13 0.255209 2 F py - 18 0.160656 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.089376D-01 - MO Center= -2.7D-01, 7.3D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.216337 1 C s 24 -1.242658 5 H s - 22 -1.233791 4 H s 20 -0.811523 3 H s - 8 -0.499193 1 C py 9 -0.202501 1 C pz - 1 -0.160786 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.579770D-01 - MO Center= -3.8D-01, 7.4D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.473295 5 H s 22 1.451176 4 H s - 7 -1.192223 1 C px 9 0.636173 1 C pz - 3 -0.279143 1 C px 8 -0.161540 1 C py - 5 0.151701 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.795462D-01 - MO Center= 2.7D-01, 9.7D-01, 5.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.092228 3 H s 9 -1.322271 1 C pz - 22 -0.730309 4 H s 6 -0.673341 1 C s - 7 -0.657171 1 C px 24 -0.607167 5 H s - 8 -0.366065 1 C py 5 -0.241715 1 C pz - 15 0.199046 2 F s 17 -0.195107 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.396587D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746632 6 Cl s 34 -1.600138 6 Cl s - 26 -0.419374 6 Cl s 6 -0.347054 1 C s - 4 -0.243846 1 C py 32 -0.193262 6 Cl py - 36 0.191520 6 Cl py 8 0.180910 1 C py - 20 0.160262 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.642394D-01 - MO Center= 1.9D-01, -1.2D+00, 1.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.028581 6 Cl pz 37 -0.945498 6 Cl pz - 9 -0.642565 1 C pz 31 -0.470039 6 Cl px - 35 0.431634 6 Cl px 29 -0.299351 6 Cl pz - 21 -0.291691 4 H s 5 0.225994 1 C pz - 22 -0.191397 4 H s 7 0.181122 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.660562D-01 - MO Center= 2.4D-01, -1.2D+00, 6.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.009693 6 Cl px 35 -0.930053 6 Cl px - 7 -0.598920 1 C px 33 0.440722 6 Cl pz - 37 -0.406372 6 Cl pz 9 -0.378695 1 C pz - 27 -0.293695 6 Cl px 23 -0.259218 5 H s - 20 0.252264 3 H s 32 0.236845 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.951097D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.063013 6 Cl py 36 -0.952093 6 Cl py - 4 -0.412205 1 C py 28 -0.310310 6 Cl py - 8 0.306475 1 C py 6 -0.301773 1 C s - 31 -0.251166 6 Cl px 35 0.228802 6 Cl px - 19 0.169727 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.446706D-01 - MO Center= -1.6D-01, 5.6D-01, -1.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.210461 1 C pz 7 0.715903 1 C px - 5 -0.610147 1 C pz 37 -0.457128 6 Cl pz - 33 0.454290 6 Cl pz 19 -0.447398 3 H s - 3 -0.385100 1 C px 23 0.277845 5 H s - 21 0.254308 4 H s 35 -0.245183 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.567854D-01 - MO Center= -5.9D-02, 7.2D-01, 3.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.071166 1 C px 9 -0.673944 1 C pz - 3 -0.610602 1 C px 21 -0.461221 4 H s - 23 0.441791 5 H s 35 -0.431769 6 Cl px - 31 0.421590 6 Cl px 5 0.377103 1 C pz - 37 0.272864 6 Cl pz 33 -0.267578 6 Cl pz - - - center of mass - -------------- - x = 0.14197414 y = 0.15772383 z = 0.27688785 - - moments of inertia (a.u.) - ------------------ - 922.520817831130 107.293522019460 -0.702159154102 - 107.293522019460 30.266263555785 -14.347823173905 - -0.702159154102 -14.347823173905 931.339791423617 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.562646 0.000000 4.362625 - 1 0 1 0 1.745705 0.000000 6.808779 - 1 0 0 1 -0.641852 0.000000 8.800212 - - 2 2 0 0 -20.354160 0.000000 13.051123 - 2 1 1 0 2.609103 0.000000 -51.256128 - 2 1 0 1 -0.039083 0.000000 1.764052 - 2 0 2 0 -41.189897 0.000000 442.613368 - 2 0 1 1 -0.289922 0.000000 7.447132 - 2 0 0 2 -20.127581 0.000000 10.622827 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.323827 2.071510 -0.175828 0.011993 -0.053276 -0.001840 - 2 F -0.317466 5.032824 0.593189 0.019167 0.042589 0.044516 - 3 H 0.658725 1.883759 1.461636 -0.025790 0.042792 -0.033221 - 4 H 0.693113 1.574505 -1.881491 -0.000145 -0.020955 -0.004997 - 5 H -2.175741 1.173130 -0.202192 -0.003981 -0.021813 -0.004885 - 6 Cl 0.587452 -3.267476 0.302266 -0.001244 0.010664 0.000426 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71911777788443 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35550188 1.84175283 -0.27290467 2.000 - 2 -0.16785094 5.15300735 0.88123092 1.720 - 3 0.58008501 2.00248061 1.36274433 1.300 - 4 0.67228771 1.48280937 -1.98546050 1.300 - 5 -2.23554312 1.07950518 -0.29549997 1.300 - 6 0.62877974 -3.09130390 0.40747084 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 404 ) 404 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 89.970 angstrom**2 - molecular volume = 55.523 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 163.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 163.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6685213796 9.19D-05 2.79D-05 160.0 - 2 -595.6685212215 2.80D-06 1.01D-06 160.1 - 3 -595.6685213903 1.35D-06 3.79D-07 160.2 - 4 -595.6685213093 6.51D-07 2.73D-07 160.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6685213093 - (electrostatic) solvation energy = 595.6685213093 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.668521309288 - One-electron energy = -1000.744634213018 - Two-electron energy = 318.210792450707 - Nuclear repulsion energy = 80.345075690933 - COSMO energy = 6.520244762090 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9813 - 2 -26.0002 - 3 -11.2432 - 4 -10.3704 - 5 -7.8333 - 6 -7.8329 - 7 -7.8329 - 8 -1.3913 - 9 -0.9698 - 10 -0.9286 - 11 -0.6452 - 12 -0.6066 - 13 -0.4853 - 14 -0.4852 - 15 -0.4574 - 16 -0.3698 - 17 -0.3694 - 18 -0.3586 - 19 0.1689 - 20 0.3051 - 21 0.3537 - 22 0.3800 - 23 0.7405 - 24 0.8514 - 25 0.8550 - 26 0.9178 - 27 0.9422 - 28 0.9467 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.391304D+00 - MO Center= -8.9D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.802665 2 F s 10 -0.250638 2 F s - 11 0.237545 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.697701D-01 - MO Center= 9.5D-02, -4.1D-01, 5.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.403276 6 Cl s 6 0.395032 1 C s - 34 0.389814 6 Cl s 26 -0.333688 6 Cl s - 2 0.153926 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.286392D-01 - MO Center= 7.4D-02, -2.7D-01, 5.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.444126 1 C s 34 -0.409374 6 Cl s - 30 -0.381609 6 Cl s 26 0.324560 6 Cl s - 2 0.170775 1 C s 1 -0.155196 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.452020D-01 - MO Center= -1.2D-01, 1.2D+00, 3.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.331706 1 C pz 19 0.239094 3 H s - 9 0.237246 1 C pz 3 0.183861 1 C px - 17 -0.167469 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.066346D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.335646 1 C px 7 0.265497 1 C px - 21 0.221308 4 H s 23 -0.219592 5 H s - 5 -0.197076 1 C pz 22 0.159050 4 H s - 24 -0.157404 5 H s 9 -0.155943 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.853019D-01 - MO Center= -9.5D-02, 2.5D+00, 4.2D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.466938 2 F pz 14 0.396162 2 F pz - 16 0.355481 2 F px 12 0.301572 2 F px - 6 -0.155007 1 C s - - Vector 14 Occ=2.000000D+00 E=-4.851745D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.480417 2 F px 12 0.407140 2 F px - 18 -0.361489 2 F pz 14 -0.306420 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.573570D-01 - MO Center= -4.7D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.491691 2 F py 13 0.408683 2 F py - 8 -0.193295 1 C py 32 0.162196 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.698452D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.542263 6 Cl pz 33 0.518231 6 Cl pz - 29 -0.247536 6 Cl pz 35 0.203724 6 Cl px - 31 0.194510 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.694035D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.538420 6 Cl px 31 0.515315 6 Cl px - 27 -0.246039 6 Cl px 37 -0.204219 6 Cl pz - 33 -0.195459 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.585974D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.556076 6 Cl py 32 0.521080 6 Cl py - 28 -0.249217 6 Cl py 17 -0.210125 2 F py - 13 -0.166817 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.688735D-01 - MO Center= -1.9D-01, 1.3D+00, -7.4D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.655977 1 C py 4 0.415772 1 C py - 17 0.346505 2 F py 15 -0.250440 2 F s - 13 0.226743 2 F py 6 0.180730 1 C s - 7 -0.176604 1 C px 18 0.174400 2 F pz - 36 0.163207 6 Cl py 9 -0.155998 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.050988D-01 - MO Center= -3.1D-01, 6.9D-01, -4.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.188088 1 C s 22 -1.279141 4 H s - 24 -1.258061 5 H s 20 -0.679353 3 H s - 8 -0.408032 1 C py 9 -0.276859 1 C pz - 1 -0.155982 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.536964D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.507181 4 H s 24 -1.507994 5 H s - 7 -1.194672 1 C px 9 0.715641 1 C pz - 3 -0.267515 1 C px 8 -0.162104 1 C py - 5 0.159161 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.799872D-01 - MO Center= 2.6D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.280249 3 H s 9 -1.342687 1 C pz - 7 -0.760155 1 C px 6 -0.750968 1 C s - 24 -0.669454 5 H s 22 -0.622914 4 H s - 8 -0.345327 1 C py 5 -0.217277 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.405170D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751608 6 Cl s 34 -1.604900 6 Cl s - 26 -0.420010 6 Cl s 6 -0.308291 1 C s - 32 -0.253186 6 Cl py 36 0.245600 6 Cl py - 4 -0.188306 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.513940D-01 - MO Center= 1.2D-01, -9.4D-01, 6.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.026150 6 Cl pz 37 -0.929013 6 Cl pz - 9 -0.855364 1 C pz 5 0.326676 1 C pz - 19 0.306677 3 H s 20 0.304698 3 H s - 29 -0.299617 6 Cl pz 21 -0.240418 4 H s - 7 -0.220173 1 C px 32 0.206208 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.549986D-01 - MO Center= 2.6D-01, -9.9D-01, 1.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.041544 6 Cl px 35 -0.946484 6 Cl px - 7 -0.711542 1 C px 23 -0.308016 5 H s - 27 -0.303804 6 Cl px 3 0.293240 1 C px - 33 -0.228366 6 Cl pz 21 0.215597 4 H s - 24 -0.207807 5 H s 37 0.207476 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 9.178315D-01 - MO Center= 2.4D-01, -1.2D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.077867 6 Cl py 36 -1.006409 6 Cl py - 28 -0.311471 6 Cl py 31 -0.304823 6 Cl px - 35 0.289451 6 Cl px 6 -0.265790 1 C s - 33 -0.264829 6 Cl pz 37 0.253541 6 Cl pz - 4 -0.241584 1 C py 19 0.236719 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.422230D-01 - MO Center= -1.0D-01, 2.5D-01, -2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.049028 1 C pz 7 0.851168 1 C px - 5 -0.523506 1 C pz 37 -0.468577 6 Cl pz - 3 -0.455572 1 C px 33 0.457112 6 Cl pz - 36 -0.379218 6 Cl py 19 -0.364469 3 H s - 32 0.352935 6 Cl py 23 0.349936 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.467328D-01 - MO Center= -6.2D-02, 4.3D-01, 5.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.948697 1 C px 9 -0.829637 1 C pz - 3 -0.523051 1 C px 35 -0.489209 6 Cl px - 31 0.468881 6 Cl px 21 -0.464759 4 H s - 5 0.447061 1 C pz 37 0.410702 6 Cl pz - 33 -0.397008 6 Cl pz 23 0.367046 5 H s - - - center of mass - -------------- - x = 0.19628608 y = 0.23917854 z = 0.38832042 - - moments of inertia (a.u.) - ------------------ - 899.813705047777 95.755784961927 -2.172025545822 - 95.755784961927 36.033013895499 -29.246649290812 - -2.172025545822 -29.246649290812 901.881832595946 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.42 1.46 1.10 1.38 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.686279 0.000000 6.062415 - 1 0 1 0 0.946579 0.000000 9.440212 - 1 0 0 1 -1.033438 0.000000 12.302438 - - 2 2 0 0 -20.082354 0.000000 13.519165 - 2 1 1 0 2.368724 0.000000 -45.011448 - 2 1 0 1 -0.122524 0.000000 3.722740 - 2 0 2 0 -43.198044 0.000000 429.162384 - 2 0 1 1 -1.255525 0.000000 15.905507 - 2 0 0 2 -20.208197 0.000000 16.144971 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.355502 1.841753 -0.272905 0.009998 -0.041309 0.008486 - 2 F -0.167851 5.153007 0.881231 0.019960 0.035240 0.042789 - 3 H 0.580085 2.002481 1.362744 -0.031034 0.033491 -0.045723 - 4 H 0.672288 1.482809 -1.985461 -0.001014 -0.019812 -0.001661 - 5 H -2.235543 1.079505 -0.295500 0.003428 -0.019006 -0.004437 - 6 Cl 0.628780 -3.091304 0.407471 -0.001337 0.011396 0.000546 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66852130928783 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36354123 1.58265848 -0.34569465 2.000 - 2 -0.02757836 5.27734354 1.15249510 1.720 - 3 0.49062249 2.14783101 1.24994853 1.300 - 4 0.64785666 1.39515762 -2.07316991 1.300 - 5 -2.28370847 0.99408142 -0.37629664 1.300 - 6 0.65860543 -2.92882065 0.49029853 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 178 ) 178 - 2 ( 26, 424 ) 424 - 3 ( 8, 78 ) 78 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 110 - molecular surface = 90.610 angstrom**2 - molecular volume = 55.897 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 163.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 163.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6369635073 1.21D-04 3.94D-05 160.8 - 2 -595.6369635473 4.09D-06 2.30D-06 160.9 - 3 -595.6369635340 1.30D-06 4.88D-07 161.0 - 4 -595.6369635123 7.47D-07 4.22D-07 161.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6369635123 - (electrostatic) solvation energy = 595.6369635123 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.636963512299 - One-electron energy = -1000.602813082773 - Two-electron energy = 318.286384328258 - Nuclear repulsion energy = 80.211824869491 - COSMO energy = 6.467640372724 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0023 - 2 -25.9083 - 3 -11.2521 - 4 -10.3915 - 5 -7.8546 - 6 -7.8537 - 7 -7.8537 - 8 -1.3179 - 9 -0.9930 - 10 -0.9334 - 11 -0.6486 - 12 -0.6213 - 13 -0.4256 - 14 -0.4215 - 15 -0.4150 - 16 -0.3847 - 17 -0.3843 - 18 -0.3535 - 19 0.1245 - 20 0.3012 - 21 0.3499 - 22 0.4016 - 23 0.7386 - 24 0.8318 - 25 0.8382 - 26 0.9239 - 27 0.9401 - 28 0.9443 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.317902D+00 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814474 2 F s 10 -0.251567 2 F s - 11 0.233369 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.930432D-01 - MO Center= 1.2D-01, -5.5D-01, 7.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.430157 6 Cl s 34 0.400357 6 Cl s - 6 0.377142 1 C s 26 -0.352347 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.334117D-01 - MO Center= 3.5D-02, -1.4D-01, 6.0D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.474591 1 C s 34 -0.391856 6 Cl s - 30 -0.359075 6 Cl s 26 0.305692 6 Cl s - 2 0.186957 1 C s 1 -0.166240 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.486375D-01 - MO Center= -1.1D-01, 1.0D+00, 4.4D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345788 1 C pz 9 0.253721 1 C pz - 19 0.252929 3 H s 3 0.192212 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.212784D-01 - MO Center= -2.8D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349961 1 C px 7 0.257457 1 C px - 21 0.233529 4 H s 23 -0.229306 5 H s - 5 -0.209477 1 C pz 22 0.162931 4 H s - 24 -0.159854 5 H s 9 -0.154404 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.256068D-01 - MO Center= 9.8D-02, 8.5D-01, 3.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.333261 6 Cl py 18 0.313260 2 F pz - 36 0.305537 6 Cl py 14 0.257940 2 F pz - 17 0.228358 2 F py 8 -0.218978 1 C py - 13 0.187691 2 F py 28 -0.158164 6 Cl py - 16 0.150131 2 F px - - Vector 14 Occ=2.000000D+00 E=-4.215169D-01 - MO Center= -1.7D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536372 2 F px 12 0.439992 2 F px - 18 -0.320432 2 F pz 14 -0.262768 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.149805D-01 - MO Center= 1.2D-02, 2.3D+00, 5.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.380232 2 F pz 17 -0.342202 2 F py - 14 0.312989 2 F pz 13 -0.283983 2 F py - 16 0.281311 2 F px 12 0.231958 2 F px - 20 0.185646 3 H s 6 -0.178379 1 C s - 36 -0.161859 6 Cl py 32 -0.154834 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.846680D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.527287 6 Cl pz 33 0.517419 6 Cl pz - 29 -0.245717 6 Cl pz 35 0.208224 6 Cl px - 31 0.203773 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.842942D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.525500 6 Cl px 31 0.516845 6 Cl px - 27 -0.245288 6 Cl px 37 -0.214352 6 Cl pz - 33 -0.210931 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.534627D-01 - MO Center= 1.7D-01, 6.0D-01, 4.3D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.432913 6 Cl py 17 0.413384 2 F py - 32 -0.389635 6 Cl py 13 0.330629 2 F py - 28 0.186680 6 Cl py 18 0.167536 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.245321D-01 - MO Center= -1.5D-01, 8.7D-01, -9.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.688729 1 C py 4 0.430686 1 C py - 36 0.276133 6 Cl py 17 0.226571 2 F py - 32 0.181707 6 Cl py 7 -0.160762 1 C px - 13 0.153950 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.011565D-01 - MO Center= -3.9D-01, 6.3D-01, -5.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.143847 1 C s 22 -1.330024 4 H s - 24 -1.318718 5 H s 20 -0.452867 3 H s - 9 -0.419348 1 C pz 8 -0.251974 1 C py - 7 -0.201412 1 C px 1 -0.154585 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.499498D-01 - MO Center= -4.3D-01, 6.3D-01, -6.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.547382 4 H s 24 -1.550159 5 H s - 7 -1.235919 1 C px 9 0.728739 1 C pz - 3 -0.262816 1 C px 8 -0.165828 1 C py - 5 0.154721 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.015941D-01 - MO Center= 2.7D-01, 1.1D+00, 6.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.403901 3 H s 9 -1.321566 1 C pz - 6 -0.938214 1 C s 7 -0.723537 1 C px - 24 -0.572394 5 H s 22 -0.534130 4 H s - 8 -0.470326 1 C py 5 -0.201819 1 C pz - 15 -0.175110 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.385595D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743551 6 Cl s 34 -1.612214 6 Cl s - 26 -0.414188 6 Cl s 32 -0.322262 6 Cl py - 36 0.292566 6 Cl py 6 -0.257637 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.317931D-01 - MO Center= 1.4D-01, -8.8D-01, 8.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.946458 6 Cl pz 37 -0.840310 6 Cl pz - 9 -0.777976 1 C pz 31 0.331057 6 Cl px - 5 0.326040 1 C pz 19 0.326034 3 H s - 7 -0.298187 1 C px 32 0.293017 6 Cl py - 35 -0.293719 6 Cl px 29 -0.277088 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.381988D-01 - MO Center= 2.5D-01, -9.0D-01, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.973993 6 Cl px 35 -0.872515 6 Cl px - 7 -0.682303 1 C px 33 -0.394076 6 Cl pz - 37 0.354043 6 Cl pz 3 0.299765 1 C px - 23 -0.295376 5 H s 27 -0.284555 6 Cl px - 21 0.259334 4 H s 9 0.253033 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.239479D-01 - MO Center= 1.9D-01, -1.0D+00, 1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.158501 6 Cl py 32 1.107843 6 Cl py - 34 -0.492765 6 Cl s 30 0.451676 6 Cl s - 28 -0.313885 6 Cl py 8 -0.302443 1 C py - 21 0.298098 4 H s 23 0.286128 5 H s - 35 0.261057 6 Cl px 31 -0.253199 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.400852D-01 - MO Center= 5.2D-02, 2.7D-01, 7.4D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.249955 1 C px 35 -0.663540 6 Cl px - 3 -0.653392 1 C px 31 0.611579 6 Cl px - 23 0.452063 5 H s 9 -0.375273 1 C pz - 21 -0.350072 4 H s 37 0.209579 6 Cl pz - 8 0.201253 1 C py 5 0.199981 1 C pz - - Vector 28 Occ=0.000000D+00 E= 9.443375D-01 - MO Center= -1.5D-01, 7.4D-02, -1.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.308951 1 C pz 37 -0.700164 6 Cl pz - 5 -0.669953 1 C pz 33 0.653313 6 Cl pz - 7 0.404146 1 C px 19 -0.405876 3 H s - 21 0.291984 4 H s 20 -0.242630 3 H s - 3 -0.228806 1 C px 35 -0.220103 6 Cl px - - - center of mass - -------------- - x = 0.24626563 y = 0.31030357 z = 0.48823227 - - moments of inertia (a.u.) - ------------------ - 884.774678515493 82.709163700013 -4.031566115038 - 82.709163700013 43.184629812938 -47.731412303218 - -4.031566115038 -47.731412303218 878.602429505086 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.782458 0.000000 7.621610 - 1 0 1 0 -0.325227 0.000000 11.739162 - 1 0 0 1 -1.488128 0.000000 15.433845 - - 2 2 0 0 -19.765032 0.000000 14.049510 - 2 1 1 0 1.725353 0.000000 -37.866522 - 2 1 0 1 -0.240250 0.000000 6.087004 - 2 0 2 0 -46.325307 0.000000 419.055719 - 2 0 1 1 -3.185505 0.000000 26.462584 - 2 0 0 2 -20.534467 0.000000 22.759912 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.363541 1.582658 -0.345695 0.007674 0.011202 0.017121 - 2 F -0.027578 5.277344 1.152495 0.010883 0.012704 0.022232 - 3 H 0.490622 2.147831 1.249949 -0.025452 0.000990 -0.044202 - 4 H 0.647857 1.395158 -2.073170 -0.001885 -0.014166 0.004652 - 5 H -2.283708 0.994081 -0.376297 0.008604 -0.013213 -0.001459 - 6 Cl 0.658605 -2.928821 0.490299 0.000177 0.002483 0.001655 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63696351229930 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36657002 1.35089568 -0.40334182 2.000 - 2 0.12115890 5.37351151 1.43223097 1.720 - 3 0.38507164 2.28517042 1.10810577 1.300 - 4 0.61660834 1.29967176 -2.15437040 1.300 - 5 -2.32224437 0.90381794 -0.46249739 1.300 - 6 0.68823203 -2.74481588 0.57745384 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 26, 444 ) 444 - 3 ( 7, 47 ) 47 - 4 ( 13, 155 ) 155 - 5 ( 14, 148 ) 148 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.502 angstrom**2 - molecular volume = 55.871 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 164.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 164.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6348072021 1.43D-04 5.34D-05 161.7 - 2 -595.6348067943 7.17D-06 3.41D-06 161.8 - 3 -595.6348069623 1.97D-06 7.88D-07 161.8 - 4 -595.6348068315 1.09D-06 5.39D-07 161.9 - 5 -595.6348067435 5.97D-07 3.24D-07 162.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6348067435 - (electrostatic) solvation energy = 595.6348067435 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634806743549 - One-electron energy = -1001.802065330309 - Two-electron energy = 318.907889929511 - Nuclear repulsion energy = 80.837533169917 - COSMO energy = 6.421835487332 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0320 - 2 -25.8455 - 3 -11.2408 - 4 -10.4216 - 5 -7.8849 - 6 -7.8832 - 7 -7.8832 - 8 -1.2701 - 9 -1.0206 - 10 -0.9298 - 11 -0.6344 - 12 -0.6185 - 13 -0.4306 - 14 -0.4061 - 15 -0.4048 - 16 -0.3752 - 17 -0.3705 - 18 -0.3412 - 19 0.1200 - 20 0.3030 - 21 0.3495 - 22 0.4428 - 23 0.7344 - 24 0.8167 - 25 0.8243 - 26 0.9064 - 27 0.9426 - 28 0.9525 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.270093D+00 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820283 2 F s 10 -0.251929 2 F s - 11 0.230168 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.020607D+00 - MO Center= 1.9D-01, -7.9D-01, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.478570 6 Cl s 34 0.429496 6 Cl s - 26 -0.388332 6 Cl s 6 0.329639 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.297830D-01 - MO Center= -4.0D-02, 1.1D-01, -7.6D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535512 1 C s 34 -0.344653 6 Cl s - 30 -0.307179 6 Cl s 26 0.260918 6 Cl s - 2 0.199275 1 C s 1 -0.182075 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.343861D-01 - MO Center= -1.1D-01, 9.1D-01, -2.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.338674 1 C pz 9 0.263230 1 C pz - 19 0.250409 3 H s 3 0.178396 1 C px - 4 0.153010 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.184800D-01 - MO Center= -2.9D-01, 6.3D-01, -4.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349110 1 C px 7 0.259291 1 C px - 21 0.231319 4 H s 23 -0.229294 5 H s - 5 -0.203875 1 C pz 22 0.164209 4 H s - 24 -0.160471 5 H s 9 -0.151352 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.305813D-01 - MO Center= 2.3D-01, -6.2D-01, 2.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.466344 6 Cl py 36 0.434825 6 Cl py - 28 -0.221874 6 Cl py 8 -0.177421 1 C py - 17 0.160190 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.061232D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.498240 6 Cl pz 37 0.487077 6 Cl pz - 31 0.257445 6 Cl px 35 0.251768 6 Cl px - 29 -0.234600 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.048232D-01 - MO Center= 3.5D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.502002 6 Cl px 35 0.490713 6 Cl px - 33 -0.271060 6 Cl pz 37 -0.264927 6 Cl pz - 27 -0.236177 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.752201D-01 - MO Center= 6.3D-02, 2.8D+00, 7.5D-01, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548915 2 F px 12 0.439890 2 F px - 18 -0.318279 2 F pz 14 -0.255063 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.705355D-01 - MO Center= 7.0D-02, 2.7D+00, 7.4D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.496899 2 F pz 14 0.396685 2 F pz - 16 0.316450 2 F px 12 0.254092 2 F px - 20 0.233249 3 H s 17 -0.196260 2 F py - 6 -0.178972 1 C s 13 -0.166736 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.412390D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.534629 2 F py 13 0.429688 2 F py - 36 -0.250906 6 Cl py 6 0.219315 1 C s - 32 -0.214883 6 Cl py 18 0.198548 2 F pz - 9 0.156988 1 C pz 14 0.156639 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.200040D-01 - MO Center= -9.8D-02, 4.2D-01, -1.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.743370 1 C py 36 0.415800 6 Cl py - 4 0.406033 1 C py 32 0.236109 6 Cl py - 6 -0.189926 1 C s 7 -0.180958 1 C px - 34 0.167744 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.030434D-01 - MO Center= -4.1D-01, 5.8D-01, -6.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.099462 1 C s 22 -1.382316 4 H s - 24 -1.329853 5 H s 9 -0.546465 1 C pz - 20 -0.313392 3 H s 7 -0.269148 1 C px - 1 -0.150895 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.494922D-01 - MO Center= -4.8D-01, 5.8D-01, -6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.577681 5 H s 22 1.534816 4 H s - 7 -1.261525 1 C px 9 0.724855 1 C pz - 3 -0.256819 1 C px 8 -0.168344 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.428352D-01 - MO Center= 2.4D-01, 1.2D+00, 6.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.458829 3 H s 9 -1.247012 1 C pz - 6 -1.087011 1 C s 8 -0.680134 1 C py - 7 -0.644004 1 C px 24 -0.471911 5 H s - 22 -0.442342 4 H s 15 -0.304084 2 F s - 17 0.270489 2 F py 5 -0.192990 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.344138D-01 - MO Center= 4.5D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724480 6 Cl s 34 -1.626158 6 Cl s - 26 -0.402871 6 Cl s 32 -0.392665 6 Cl py - 36 0.324368 6 Cl py 6 -0.219237 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.167500D-01 - MO Center= 2.2D-01, -9.4D-01, 1.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.932283 6 Cl pz 37 -0.821116 6 Cl pz - 9 -0.578251 1 C pz 32 0.384432 6 Cl py - 31 0.380638 6 Cl px 36 -0.361193 6 Cl py - 35 -0.331955 6 Cl px 19 0.310071 3 H s - 5 0.279830 1 C pz 8 -0.274306 1 C py - - Vector 25 Occ=0.000000D+00 E= 8.242807D-01 - MO Center= 2.7D-01, -9.7D-01, 2.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.979884 6 Cl px 35 -0.877386 6 Cl px - 7 -0.545152 1 C px 33 -0.465076 6 Cl pz - 37 0.418802 6 Cl pz 27 -0.285527 6 Cl px - 3 0.260314 1 C px 23 -0.258843 5 H s - 9 0.255085 1 C pz 21 0.246607 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.064434D-01 - MO Center= 1.4D-01, -7.1D-01, 6.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.215797 6 Cl py 32 -1.000879 6 Cl py - 34 0.806549 6 Cl s 30 -0.645243 6 Cl s - 8 0.635158 1 C py 35 -0.346583 6 Cl px - 9 -0.295199 1 C pz 31 0.294989 6 Cl px - 21 -0.290279 4 H s 37 -0.291531 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.426353D-01 - MO Center= 1.2D-02, 2.9D-01, 2.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.248212 1 C px 3 -0.635160 1 C px - 35 -0.615181 6 Cl px 9 -0.590286 1 C pz - 31 0.515809 6 Cl px 23 0.450529 5 H s - 21 -0.404802 4 H s 37 0.305494 6 Cl pz - 5 0.301240 1 C pz 33 -0.257911 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.524703D-01 - MO Center= -1.3D-01, 6.7D-02, -1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.274311 1 C pz 37 -0.664980 6 Cl pz - 5 -0.661618 1 C pz 7 0.564421 1 C px - 33 0.562762 6 Cl pz 8 0.433173 1 C py - 19 -0.430955 3 H s 3 -0.314362 1 C px - 35 -0.305924 6 Cl px 20 -0.261636 3 H s - - - center of mass - -------------- - x = 0.29915281 y = 0.38903198 z = 0.59489625 - - moments of inertia (a.u.) - ------------------ - 865.572198164526 68.082054594818 -6.864130835555 - 68.082054594818 52.546938788674 -67.591592406988 - -6.864130835555 -67.591592406988 849.521908072568 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.840415 0.000000 9.270390 - 1 0 1 0 -1.649250 0.000000 14.293768 - 1 0 0 1 -1.867946 0.000000 18.777981 - - 2 2 0 0 -19.593008 0.000000 14.911938 - 2 1 1 0 0.681275 0.000000 -29.643485 - 2 1 0 1 -0.438102 0.000000 9.377373 - 2 0 2 0 -47.955653 0.000000 406.627428 - 2 0 1 1 -5.398500 0.000000 38.364897 - 2 0 0 2 -21.241366 0.000000 31.189492 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.366570 1.350896 -0.403342 -0.007407 0.054647 -0.010435 - 2 F 0.121159 5.373512 1.432231 0.001547 0.003139 0.004416 - 3 H 0.385072 2.285170 1.108106 -0.014813 -0.025460 -0.032771 - 4 H 0.616608 1.299672 -2.154370 -0.001012 -0.007657 0.006174 - 5 H -2.322244 0.903818 -0.462497 0.019459 -0.013555 0.029887 - 6 Cl 0.688232 -2.744816 0.577454 0.002227 -0.011114 0.002729 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63480674354889 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38328874 1.18260522 -0.46731323 2.000 - 2 0.28886857 5.45540506 1.74267545 1.720 - 3 0.27139938 2.38638752 0.94377770 1.300 - 4 0.57616930 1.18727547 -2.24215782 1.300 - 5 -2.36094276 0.80045994 -0.56913121 1.300 - 6 0.73005077 -2.54388178 0.68973007 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 177 ) 177 - 2 ( 28, 464 ) 464 - 3 ( 5, 25 ) 25 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 461 ) 461 - number of -cosmo- surface points = 110 - molecular surface = 90.011 angstrom**2 - molecular volume = 55.532 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 165.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 165.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.881D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6424669306 1.54D-04 6.10D-05 162.6 - 2 -595.6424672150 2.26D-06 1.43D-06 162.7 - 3 -595.6424671309 1.28D-06 6.09D-07 162.8 - 4 -595.6424670875 1.10D-06 4.41D-07 162.9 - 5 -595.6424670216 8.10D-07 4.28D-07 162.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6424670216 - (electrostatic) solvation energy = 595.6424670216 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.642467021603 - One-electron energy = -1003.193801870376 - Two-electron energy = 319.546902199927 - Nuclear repulsion energy = 81.594875035179 - COSMO energy = 6.409557613667 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8213 - 3 -11.2270 - 4 -10.4454 - 5 -7.9089 - 6 -7.9065 - 7 -7.9065 - 8 -1.2489 - 9 -1.0469 - 10 -0.9216 - 11 -0.6179 - 12 -0.6089 - 13 -0.4504 - 14 -0.4217 - 15 -0.4199 - 16 -0.3562 - 17 -0.3543 - 18 -0.3329 - 19 0.1331 - 20 0.3055 - 21 0.3479 - 22 0.4807 - 23 0.7315 - 24 0.8105 - 25 0.8168 - 26 0.8845 - 27 0.9467 - 28 0.9595 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.248936D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.822436 2 F s 10 -0.252342 2 F s - 11 0.229651 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.046871D+00 - MO Center= 2.2D-01, -8.2D-01, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.498842 6 Cl s 34 0.430534 6 Cl s - 26 -0.401414 6 Cl s 6 0.313967 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.216406D-01 - MO Center= -8.0D-02, 1.7D-01, -1.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.570175 1 C s 34 -0.328108 6 Cl s - 30 -0.287458 6 Cl s 26 0.242028 6 Cl s - 2 0.194929 1 C s 1 -0.186638 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.178677D-01 - MO Center= -1.4D-01, 8.2D-01, -4.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.309302 1 C pz 9 0.256639 1 C pz - 19 0.244602 3 H s 4 0.187362 1 C py - 3 0.180972 1 C px 8 0.150813 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.088526D-01 - MO Center= -2.8D-01, 5.3D-01, -4.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.331526 1 C px 7 0.253363 1 C px - 21 0.233255 4 H s 23 -0.217316 5 H s - 5 -0.215299 1 C pz 22 0.170785 4 H s - 9 -0.166460 1 C pz 24 -0.160483 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.504415D-01 - MO Center= 2.5D-01, -7.9D-01, 2.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.473857 6 Cl py 36 0.418296 6 Cl py - 28 -0.224769 6 Cl py 8 -0.184271 1 C py - 4 -0.155939 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.216708D-01 - MO Center= 3.7D-01, -1.2D+00, 3.7D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.487555 6 Cl pz 37 0.460834 6 Cl pz - 31 0.267977 6 Cl px 35 0.253482 6 Cl px - 29 -0.227890 6 Cl pz 32 0.156621 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.198558D-01 - MO Center= 3.6D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.499239 6 Cl px 35 0.472326 6 Cl px - 33 -0.292356 6 Cl pz 37 -0.276409 6 Cl pz - 27 -0.233120 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.561604D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.563900 2 F px 12 0.448435 2 F px - 18 -0.300686 2 F pz 14 -0.239292 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.543244D-01 - MO Center= 1.5D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.530082 2 F pz 14 0.419038 2 F pz - 16 0.305838 2 F px 12 0.242777 2 F px - 17 -0.180377 2 F py 13 -0.150911 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.328799D-01 - MO Center= 1.5D-01, 2.5D+00, 8.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.552850 2 F py 13 0.449872 2 F py - 6 0.296049 1 C s 20 -0.264434 3 H s - 9 0.194435 1 C pz 18 0.189100 2 F pz - 14 0.152919 2 F pz 36 -0.150206 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.330867D-01 - MO Center= -5.0D-02, 1.3D-01, -8.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.780267 1 C py 36 0.536482 6 Cl py - 6 -0.402827 1 C s 4 0.364757 1 C py - 34 0.275781 6 Cl s 32 0.265479 6 Cl py - 7 -0.215494 1 C px 9 -0.202346 1 C pz - 37 -0.162541 6 Cl pz 35 -0.156954 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.054585D-01 - MO Center= -4.8D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.043831 1 C s 24 -1.384499 5 H s - 22 -1.357342 4 H s 9 -0.619783 1 C pz - 7 -0.357684 1 C px 20 -0.219014 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.479432D-01 - MO Center= -4.5D-01, 5.2D-01, -7.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.551263 4 H s 24 -1.525096 5 H s - 7 -1.255668 1 C px 9 0.728727 1 C pz - 3 -0.251318 1 C px 8 -0.162822 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.807295D-01 - MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.420706 3 H s 6 -1.140481 1 C s - 9 -1.140073 1 C pz 8 -0.846438 1 C py - 7 -0.550715 1 C px 24 -0.385152 5 H s - 22 -0.364318 4 H s 15 -0.348251 2 F s - 17 0.327029 2 F py 5 -0.187425 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.315397D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705621 6 Cl s 34 -1.647801 6 Cl s - 32 -0.434840 6 Cl py 26 -0.391671 6 Cl s - 36 0.325658 6 Cl py 6 -0.198893 1 C s - 8 -0.158699 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.104505D-01 - MO Center= 2.8D-01, -9.7D-01, 2.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.918892 6 Cl pz 37 -0.811009 6 Cl pz - 32 0.490846 6 Cl py 36 -0.481042 6 Cl py - 31 0.400366 6 Cl px 9 -0.395613 1 C pz - 35 -0.346897 6 Cl px 8 -0.287034 1 C py - 19 0.284301 3 H s 29 -0.267447 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.168316D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.997295 6 Cl px 35 -0.902338 6 Cl px - 33 -0.512935 6 Cl pz 37 0.466648 6 Cl pz - 7 -0.405840 1 C px 27 -0.289310 6 Cl px - 23 -0.228790 5 H s 21 0.223266 4 H s - 3 0.216388 1 C px 9 0.209619 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.845433D-01 - MO Center= 1.4D-01, -6.3D-01, 9.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.240081 6 Cl py 34 1.051755 6 Cl s - 32 -0.896613 6 Cl py 8 0.846873 1 C py - 30 -0.761032 6 Cl s 37 -0.486304 6 Cl pz - 35 -0.440557 6 Cl px 33 0.379255 6 Cl pz - 4 -0.338173 1 C py 31 0.337110 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.467164D-01 - MO Center= -2.9D-02, 3.3D-01, -5.7D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.249534 1 C px 9 -0.673092 1 C pz - 3 -0.639557 1 C px 35 -0.582317 6 Cl px - 23 0.458133 5 H s 21 -0.441894 4 H s - 31 0.437550 6 Cl px 5 0.346243 1 C pz - 37 0.321979 6 Cl pz 33 -0.244408 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.595121D-01 - MO Center= -1.5D-01, 1.3D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268735 1 C pz 5 -0.666991 1 C pz - 7 0.626855 1 C px 37 -0.586186 6 Cl pz - 8 0.545589 1 C py 33 0.441122 6 Cl pz - 19 -0.431226 3 H s 3 -0.342725 1 C px - 35 -0.281731 6 Cl px 21 0.275654 4 H s - - - center of mass - -------------- - x = 0.36080785 y = 0.48248457 z = 0.72092631 - - moments of inertia (a.u.) - ------------------ - 847.629645979378 53.015384071870 -11.686199316015 - 53.015384071870 66.417503683714 -87.760353455190 - -11.686199316015 -87.760353455190 819.273815203610 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.48 1.21 1.48 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.891311 0.000000 11.197574 - 1 0 1 0 -2.572896 0.000000 17.322410 - 1 0 0 1 -2.169642 0.000000 22.738099 - - 2 2 0 0 -19.614982 0.000000 16.672707 - 2 1 1 0 -0.402443 0.000000 -20.666493 - 2 1 0 1 -0.750128 0.000000 14.473443 - 2 0 2 0 -48.194718 0.000000 394.002222 - 2 0 1 1 -7.353729 0.000000 51.553656 - 2 0 0 2 -22.185468 0.000000 42.971816 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.383289 1.182605 -0.467313 0.001723 0.050222 0.014184 - 2 F 0.288869 5.455405 1.742675 -0.001328 0.004606 -0.000578 - 3 H 0.271399 2.386388 0.943778 -0.008124 -0.031824 -0.023290 - 4 H 0.576169 1.187275 -2.242158 0.000145 -0.003883 0.004201 - 5 H -2.360943 0.800460 -0.569131 0.004513 -0.004302 0.002280 - 6 Cl 0.730051 -2.543882 0.689730 0.003071 -0.014818 0.003203 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64246702160290 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41607667 1.07679466 -0.55205753 2.000 - 2 0.45735410 5.53450557 2.05631942 1.720 - 3 0.16023426 2.45232576 0.77777398 1.300 - 4 0.53423502 1.07200921 -2.33361385 1.300 - 5 -2.39336722 0.68517973 -0.67206867 1.300 - 6 0.77987704 -2.35256350 0.82122760 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 183 ) 183 - 2 ( 28, 481 ) 481 - 3 ( 3, 5 ) 5 - 4 ( 14, 161 ) 161 - 5 ( 14, 153 ) 153 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 106 - molecular surface = 90.113 angstrom**2 - molecular volume = 55.618 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 166.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 166.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.846D+04 #integrals = 1.755D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6491811512 1.09D-04 4.50D-05 163.6 - 2 -595.6491810923 1.97D-06 1.41D-06 163.6 - 3 -595.6491810393 8.42D-07 2.71D-07 163.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6491810393 - (electrostatic) solvation energy = 595.6491810393 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649181039275 - One-electron energy = -1003.794170259212 - Two-electron energy = 319.776130094898 - Nuclear repulsion energy = 81.935009956840 - COSMO energy = 6.433849168199 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0671 - 2 -25.8148 - 3 -11.2223 - 4 -10.4585 - 5 -7.9221 - 6 -7.9193 - 7 -7.9193 - 8 -1.2412 - 9 -1.0658 - 10 -0.9175 - 11 -0.6109 - 12 -0.6064 - 13 -0.4668 - 14 -0.4294 - 15 -0.4275 - 16 -0.3505 - 17 -0.3500 - 18 -0.3316 - 19 0.1463 - 20 0.3074 - 21 0.3467 - 22 0.4820 - 23 0.7304 - 24 0.8091 - 25 0.8133 - 26 0.8725 - 27 0.9469 - 28 0.9622 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.241243D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824775 2 F s 10 -0.252799 2 F s - 11 0.229838 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.065821D+00 - MO Center= 2.4D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.502639 6 Cl s 34 0.419851 6 Cl s - 26 -0.402193 6 Cl s 6 0.317832 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.174661D-01 - MO Center= -9.3D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.580483 1 C s 34 -0.331475 6 Cl s - 30 -0.289149 6 Cl s 26 0.241299 6 Cl s - 2 0.188876 1 C s 1 -0.186099 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.108651D-01 - MO Center= -1.5D-01, 7.4D-01, -9.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.293694 1 C pz 9 0.250211 1 C pz - 19 0.241704 3 H s 4 0.211330 1 C py - 8 0.179931 1 C py 3 0.165246 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.064318D-01 - MO Center= -2.8D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.328151 1 C px 7 0.257637 1 C px - 21 0.228366 4 H s 23 -0.213616 5 H s - 5 -0.209290 1 C pz 22 0.167058 4 H s - 9 -0.166141 1 C pz 24 -0.157961 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.667755D-01 - MO Center= 2.5D-01, -7.5D-01, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.455192 6 Cl py 36 0.379082 6 Cl py - 28 -0.215236 6 Cl py 8 -0.193429 1 C py - 4 -0.174369 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.293704D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.472025 6 Cl pz 37 0.438021 6 Cl pz - 31 0.252186 6 Cl px 35 0.234297 6 Cl px - 32 0.225289 6 Cl py 29 -0.219629 6 Cl pz - 36 0.209447 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.275084D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501146 6 Cl px 35 0.466092 6 Cl px - 33 -0.293963 6 Cl pz 37 -0.273037 6 Cl pz - 27 -0.232998 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.505287D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.636205 2 F px 12 0.504933 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.499512D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.586503 2 F pz 14 0.464478 2 F pz - 17 -0.251133 2 F py 13 -0.202308 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.315831D-01 - MO Center= 2.2D-01, 2.6D+00, 9.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.537917 2 F py 13 0.439364 2 F py - 20 -0.318052 3 H s 6 0.312904 1 C s - 18 0.228883 2 F pz 9 0.187663 1 C pz - 14 0.187427 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.462711D-01 - MO Center= -2.1D-02, -3.9D-03, -6.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.782429 1 C py 36 0.605045 6 Cl py - 6 -0.571081 1 C s 34 0.365636 6 Cl s - 4 0.329804 1 C py 9 -0.279566 1 C pz - 32 0.270671 6 Cl py 7 -0.259983 1 C px - 37 -0.238092 6 Cl pz 35 -0.207257 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.074133D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.020240 1 C s 24 -1.396320 5 H s - 22 -1.354041 4 H s 9 -0.653622 1 C pz - 7 -0.385139 1 C px 20 -0.191318 3 H s - 30 0.164217 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.467045D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553198 4 H s 24 -1.512416 5 H s - 7 -1.257700 1 C px 9 0.730219 1 C pz - 3 -0.247404 1 C px 8 -0.165589 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.819785D-01 - MO Center= 9.6D-02, 1.2D+00, 4.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.280048 3 H s 6 -1.065134 1 C s - 9 -1.033616 1 C pz 8 -0.905494 1 C py - 7 -0.471524 1 C px 24 -0.351282 5 H s - 22 -0.342663 4 H s 15 -0.308059 2 F s - 17 0.304475 2 F py 5 -0.183585 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.303653D-01 - MO Center= 5.2D-01, -1.5D+00, 5.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.694908 6 Cl s 34 -1.670007 6 Cl s - 32 -0.443694 6 Cl py 26 -0.384598 6 Cl s - 36 0.307365 6 Cl py 8 -0.196066 1 C py - 33 0.184908 6 Cl pz 6 -0.179673 1 C s - 31 0.160241 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.090656D-01 - MO Center= 3.3D-01, -9.6D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.902686 6 Cl pz 37 -0.801734 6 Cl pz - 32 0.584287 6 Cl py 36 -0.574707 6 Cl py - 31 0.383166 6 Cl px 35 -0.332776 6 Cl px - 9 -0.291518 1 C pz 8 -0.273707 1 C py - 19 0.261617 3 H s 29 -0.261726 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.132761D-01 - MO Center= 3.4D-01, -9.9D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.010702 6 Cl px 35 -0.922215 6 Cl px - 33 -0.526160 6 Cl pz 37 0.483142 6 Cl pz - 7 -0.331946 1 C px 27 -0.292285 6 Cl px - 23 -0.212122 5 H s 21 0.208673 4 H s - 3 0.191210 1 C px 9 0.177734 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.725293D-01 - MO Center= 1.7D-01, -6.3D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.241944 6 Cl py 34 1.200173 6 Cl s - 8 0.916783 1 C py 32 -0.837157 6 Cl py - 30 -0.819655 6 Cl s 37 -0.624436 6 Cl pz - 35 -0.518378 6 Cl px 33 0.453901 6 Cl pz - 31 0.371356 6 Cl px 4 -0.340396 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.469285D-01 - MO Center= -5.4D-02, 3.5D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272569 1 C px 9 -0.677348 1 C pz - 3 -0.654776 1 C px 35 -0.572755 6 Cl px - 23 0.470279 5 H s 21 -0.450447 4 H s - 31 0.396046 6 Cl px 5 0.345693 1 C pz - 37 0.313181 6 Cl pz 33 -0.218840 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.621768D-01 - MO Center= -1.8D-01, 1.5D-01, -2.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.269138 1 C pz 5 -0.666098 1 C pz - 8 0.657102 1 C py 7 0.594281 1 C px - 37 -0.532873 6 Cl pz 19 -0.444200 3 H s - 33 0.363527 6 Cl pz 36 -0.339465 6 Cl py - 3 -0.322827 1 C px 21 0.293745 4 H s - - - center of mass - -------------- - x = 0.42404667 y = 0.58043020 z = 0.85394278 - - moments of inertia (a.u.) - ------------------ - 837.653963052360 39.104923402819 -18.527659381463 - 39.104923402819 84.819106948375 -106.263819515227 - -18.527659381463 -106.263819515227 794.836187096742 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.002471 0.000000 13.178739 - 1 0 1 0 -3.152831 0.000000 20.487253 - 1 0 0 1 -2.495999 0.000000 26.927490 - - 2 2 0 0 -19.686699 0.000000 19.300102 - 2 1 1 0 -1.392970 0.000000 -11.771425 - 2 1 0 1 -1.155876 0.000000 21.216581 - 2 0 2 0 -48.503824 0.000000 384.353699 - 2 0 1 1 -9.154483 0.000000 64.961066 - 2 0 0 2 -23.259123 0.000000 57.852064 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.416077 1.076795 -0.552058 -0.001117 0.035563 0.004104 - 2 F 0.457354 5.534506 2.056319 -0.000574 0.008681 0.000890 - 3 H 0.160234 2.452326 0.777774 -0.003668 -0.025924 -0.013727 - 4 H 0.534235 1.072009 -2.333614 -0.000103 -0.002764 0.004008 - 5 H -2.393367 0.685180 -0.672069 0.003985 -0.003391 0.001984 - 6 Cl 0.779877 -2.352563 0.821228 0.001477 -0.012166 0.002741 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64918103927516 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45164584 0.98014578 -0.63109617 2.000 - 2 0.62103014 5.62004827 2.36259607 1.720 - 3 0.05896235 2.49757308 0.61530494 1.300 - 4 0.49065118 0.95852951 -2.42691823 1.300 - 5 -2.43423314 0.57804169 -0.77284957 1.300 - 6 0.83749183 -2.16608690 0.95054391 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 194 ) 194 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 445 ) 445 - number of -cosmo- surface points = 106 - molecular surface = 91.619 angstrom**2 - molecular volume = 56.503 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 167.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 167.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.806D+04 #integrals = 1.727D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6507299787 4.77D-05 1.78D-05 164.4 - 2 -595.6507299648 2.45D-06 9.02D-07 164.4 - 3 -595.6507300288 1.32D-06 6.39D-07 164.5 - 4 -595.6507300147 9.17D-07 3.81D-07 164.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6507300147 - (electrostatic) solvation energy = 595.6507300147 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650730014735 - One-electron energy = -1003.852292917083 - Two-electron energy = 319.766112941641 - Nuclear repulsion energy = 82.020989919491 - COSMO energy = 6.414460041216 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0752 - 2 -25.8068 - 3 -11.2225 - 4 -10.4676 - 5 -7.9314 - 6 -7.9282 - 7 -7.9281 - 8 -1.2324 - 9 -1.0816 - 10 -0.9139 - 11 -0.6061 - 12 -0.6048 - 13 -0.4820 - 14 -0.4336 - 15 -0.4324 - 16 -0.3432 - 17 -0.3430 - 18 -0.3272 - 19 0.1594 - 20 0.3077 - 21 0.3435 - 22 0.4575 - 23 0.7297 - 24 0.8088 - 25 0.8102 - 26 0.8653 - 27 0.9496 - 28 0.9656 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.232386D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.828529 2 F s 10 -0.253288 2 F s - 11 0.229665 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081596D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.504480 6 Cl s 34 0.408557 6 Cl s - 26 -0.401725 6 Cl s 6 0.321218 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.139411D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.584955 1 C s 34 -0.337020 6 Cl s - 30 -0.291880 6 Cl s 26 0.242027 6 Cl s - 1 -0.184908 1 C s 2 0.184153 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.061166D-01 - MO Center= -2.1D-01, 6.4D-01, -1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.250466 1 C pz 19 0.234283 3 H s - 4 0.230169 1 C py 9 0.218811 1 C pz - 8 0.202155 1 C py 3 0.193873 1 C px - 7 0.163226 1 C px 23 -0.158449 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.048324D-01 - MO Center= -2.4D-01, 3.9D-01, -5.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.302207 1 C px 7 0.242926 1 C px - 5 -0.238810 1 C pz 21 0.235221 4 H s - 9 -0.196485 1 C pz 23 -0.190478 5 H s - 22 0.171124 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.820299D-01 - MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.423574 6 Cl py 36 0.331854 6 Cl py - 8 -0.200939 1 C py 28 -0.199694 6 Cl py - 33 -0.192538 6 Cl pz 4 -0.187505 1 C py - 31 -0.160940 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.336264D-01 - MO Center= 4.0D-01, -9.8D-01, 4.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.425028 6 Cl pz 37 0.390046 6 Cl pz - 32 0.296569 6 Cl py 36 0.271856 6 Cl py - 31 0.263838 6 Cl px 35 0.242641 6 Cl px - 29 -0.197054 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.324096D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.483254 6 Cl px 35 0.444356 6 Cl px - 33 -0.325099 6 Cl pz 37 -0.298519 6 Cl pz - 27 -0.223961 6 Cl px 29 0.150645 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.432171D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634307 2 F px 12 0.502905 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.430207D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.555392 2 F pz 14 0.440099 2 F pz - 17 -0.320320 2 F py 13 -0.254727 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.271931D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.514759 2 F py 13 0.417556 2 F py - 20 -0.332661 3 H s 6 0.300423 1 C s - 18 0.287601 2 F pz 14 0.233744 2 F pz - 8 0.168857 1 C py 9 0.163458 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.594397D-01 - MO Center= 5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.767875 1 C py 6 0.738170 1 C s - 36 -0.644332 6 Cl py 34 -0.447924 6 Cl s - 9 0.350391 1 C pz 37 0.321656 6 Cl pz - 4 -0.300388 1 C py 7 0.296541 1 C px - 32 -0.264045 6 Cl py 35 0.262094 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.076818D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.988246 1 C s 24 -1.385694 5 H s - 22 -1.347521 4 H s 9 -0.677767 1 C pz - 7 -0.397902 1 C px 20 -0.200912 3 H s - 30 0.174699 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.435028D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.534477 4 H s 24 -1.498989 5 H s - 7 -1.253219 1 C px 9 0.722223 1 C pz - 3 -0.246648 1 C px 8 -0.162297 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.575231D-01 - MO Center= 3.2D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.118650 3 H s 6 -0.956713 1 C s - 8 -0.928230 1 C py 9 -0.932822 1 C pz - 7 -0.410798 1 C px 24 -0.346234 5 H s - 22 -0.340088 4 H s 17 0.247489 2 F py - 15 -0.234849 2 F s 4 -0.179428 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.296619D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.692849 6 Cl s 34 -1.700724 6 Cl s - 32 -0.434619 6 Cl py 26 -0.380101 6 Cl s - 36 0.275374 6 Cl py 33 0.221891 6 Cl pz - 8 -0.217845 1 C py 31 0.182542 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.087845D-01 - MO Center= 3.8D-01, -9.5D-01, 4.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.819839 6 Cl pz 37 -0.738618 6 Cl pz - 32 0.673711 6 Cl py 36 -0.651719 6 Cl py - 31 0.476276 6 Cl px 35 -0.425794 6 Cl px - 29 -0.236804 6 Cl pz 19 0.232971 3 H s - 8 -0.227905 1 C py 9 -0.198365 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.101852D-01 - MO Center= 3.6D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972488 6 Cl px 35 -0.896321 6 Cl px - 33 -0.629828 6 Cl pz 37 0.579751 6 Cl pz - 27 -0.280536 6 Cl px 7 -0.263094 1 C px - 21 0.207171 4 H s 23 -0.191001 5 H s - 29 0.181709 6 Cl pz 9 0.170363 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.652998D-01 - MO Center= 2.3D-01, -6.6D-01, 2.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.314976 6 Cl s 36 1.253041 6 Cl py - 8 0.900013 1 C py 30 -0.864698 6 Cl s - 32 -0.816278 6 Cl py 37 -0.734204 6 Cl pz - 35 -0.576287 6 Cl px 33 0.503154 6 Cl pz - 31 0.390812 6 Cl px 9 -0.385715 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.496496D-01 - MO Center= -8.3D-02, 3.5D-01, -8.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270025 1 C px 9 -0.716173 1 C pz - 3 -0.656712 1 C px 35 -0.564758 6 Cl px - 23 0.468572 5 H s 21 -0.465528 4 H s - 5 0.368755 1 C pz 31 0.362982 6 Cl px - 37 0.319132 6 Cl pz 33 -0.206434 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.655745D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.222629 1 C pz 8 0.785064 1 C py - 5 -0.638679 1 C pz 7 0.592554 1 C px - 37 -0.477962 6 Cl pz 19 -0.469483 3 H s - 36 -0.383251 6 Cl py 4 -0.363534 1 C py - 3 -0.314971 1 C px 33 0.297117 6 Cl pz - - - center of mass - -------------- - x = 0.48942214 y = 0.67913213 z = 0.98487344 - - moments of inertia (a.u.) - ------------------ - 833.814112533270 26.166851275015 -26.611070763832 - 26.166851275015 106.415894644181 -125.445650457842 - -26.611070763832 -125.445650457842 775.386877427829 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.49 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.134193 0.000000 15.232138 - 1 0 1 0 -3.616683 0.000000 23.671976 - 1 0 0 1 -2.824488 0.000000 31.051571 - - 2 2 0 0 -19.803689 0.000000 22.788389 - 2 1 1 0 -2.358057 0.000000 -2.872981 - 2 1 0 1 -1.628702 0.000000 29.175425 - 2 0 2 0 -49.205425 0.000000 377.282231 - 2 0 1 1 -11.008825 0.000000 79.551163 - 2 0 0 2 -24.471704 0.000000 74.852338 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.451646 0.980146 -0.631096 -0.003974 0.010709 -0.009458 - 2 F 0.621030 5.620048 2.362596 0.001626 0.010904 0.004744 - 3 H 0.058962 2.497573 0.615305 -0.001957 -0.015092 -0.007346 - 4 H 0.490651 0.958530 -2.426918 0.000460 -0.001805 0.000693 - 5 H -2.434233 0.578042 -0.772850 0.000754 -0.002382 0.000550 - 6 Cl 0.837492 -2.166087 0.950544 0.003091 -0.002334 0.010817 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65073001473456 - neb: sum0a,sum0b,sum0,sum0_old= 2.4984858511895667E-002 2.5016159371450460E-002 2.5016159371450460E-002 2.4984858511895667E-002 7 F 7.8125000000000015E-004 - neb: sum,sum0,sum0_old= 2.4984858511895667E-002 2.5016159371450460E-002 2.4984858511895667E-002 - neb: ||,= 1.5806599416666338E-002 2.4984858511895667E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28974456 2.21530953 -0.07126080 2.000 - 2 -0.48873269 4.96726705 0.28162023 1.720 - 3 0.73811268 1.82397590 1.57269732 1.300 - 4 0.74073394 1.68008582 -1.75877157 1.300 - 5 -2.10651854 1.27172427 -0.08418079 1.300 - 6 0.52840568 -3.49011114 0.15747657 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 175 ) 175 - 2 ( 24, 361 ) 361 - 3 ( 9, 134 ) 134 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.271 angstrom**2 - molecular volume = 55.740 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 168.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 168.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.677D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7542945758 4.04D-05 1.10D-05 165.2 - 2 -595.7542942620 2.33D-06 7.63D-07 165.3 - 3 -595.7542944776 1.01D-06 2.79D-07 165.3 - 4 -595.7542943725 1.29D-06 5.15D-07 165.4 - 5 -595.7542945164 6.71D-07 2.06D-07 165.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7542945164 - (electrostatic) solvation energy = 595.7542945164 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.754294516359 - One-electron energy = -1001.654034845306 - Two-electron energy = 318.306357205298 - Nuclear repulsion energy = 81.069074015616 - COSMO energy = 6.524309108033 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9727 - 2 -26.0988 - 3 -11.2221 - 4 -10.3617 - 5 -7.8245 - 6 -7.8245 - 7 -7.8245 - 8 -1.5157 - 9 -0.9485 - 10 -0.9267 - 11 -0.6552 - 12 -0.6419 - 13 -0.6022 - 14 -0.5083 - 15 -0.5081 - 16 -0.3629 - 17 -0.3627 - 18 -0.3595 - 19 0.3004 - 20 0.3284 - 21 0.3639 - 22 0.3811 - 23 0.7403 - 24 0.8681 - 25 0.8701 - 26 0.8763 - 27 0.9491 - 28 0.9589 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.485376D-01 - MO Center= 1.4D-01, -8.5D-01, 5.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.455485 6 Cl s 30 0.452681 6 Cl s - 26 -0.378485 6 Cl s 6 0.321959 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.267456D-01 - MO Center= -3.4D-05, 2.1D-01, 2.7D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.480857 1 C s 34 -0.335161 6 Cl s - 30 -0.319639 6 Cl s 26 0.270415 6 Cl s - 15 -0.221094 2 F s 2 0.175563 1 C s - 1 -0.165911 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.551677D-01 - MO Center= -1.9D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.311077 2 F pz 14 0.288347 2 F pz - 5 0.242795 1 C pz 9 0.215160 1 C pz - 16 0.204143 2 F px 12 0.188477 2 F px - 19 0.153486 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.418953D-01 - MO Center= -2.4D-01, 1.9D+00, -6.1D-03, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.352822 2 F px 12 0.326177 2 F px - 7 0.230935 1 C px 3 0.226265 1 C px - 18 -0.209763 2 F pz 14 -0.193891 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.021723D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.463367 2 F py 13 0.389602 2 F py - 4 -0.256172 1 C py 18 0.186631 2 F pz - 14 0.162482 2 F pz 8 -0.155858 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.083403D-01 - MO Center= -2.8D-01, 1.7D+00, 1.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.428230 2 F px 12 0.361510 2 F px - 3 -0.279172 1 C px 24 0.213981 5 H s - 23 0.196278 5 H s 19 -0.176060 3 H s - 20 -0.156793 3 H s 18 0.156011 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.080885D-01 - MO Center= -9.0D-02, 1.7D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.413643 2 F pz 14 0.349610 2 F pz - 5 -0.276367 1 C pz 22 0.230880 4 H s - 21 0.211059 4 H s - - Vector 16 Occ=2.000000D+00 E=-3.629348D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580680 6 Cl pz 33 0.549818 6 Cl pz - 29 -0.263163 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.627484D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.579445 6 Cl px 31 0.549017 6 Cl px - 27 -0.262739 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.595241D-01 - MO Center= 2.7D-01, -1.8D+00, 8.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575322 6 Cl py 32 0.552013 6 Cl py - 28 -0.263419 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.003964D-01 - MO Center= -6.4D-02, 1.1D+00, 1.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.564156 1 C s 20 -1.161853 3 H s - 8 -0.944432 1 C py 24 -0.776517 5 H s - 22 -0.770249 4 H s 15 0.357643 2 F s - 4 -0.263785 1 C py 17 -0.251424 2 F py - 7 0.235730 1 C px 9 0.172512 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.283715D-01 - MO Center= -3.0D-01, 9.8D-01, -4.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.554463 1 C s 22 -1.076416 4 H s - 24 -1.005728 5 H s 9 -0.584580 1 C pz - 15 -0.382117 2 F s 17 0.366155 2 F py - 7 -0.337629 1 C px 8 0.219289 1 C py - 13 0.199116 2 F py 30 0.198584 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.639428D-01 - MO Center= -3.8D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.507191 5 H s 22 1.441955 4 H s - 7 -1.193910 1 C px 9 0.660743 1 C pz - 3 -0.280324 1 C px 8 -0.167453 1 C py - 5 0.156151 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.810896D-01 - MO Center= 2.6D-01, 1.0D+00, 6.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.829442 3 H s 9 -1.132670 1 C pz - 6 -0.739659 1 C s 22 -0.580529 4 H s - 7 -0.572769 1 C px 24 -0.539351 5 H s - 8 -0.499017 1 C py 15 0.375517 2 F s - 17 -0.310520 2 F py 5 -0.233146 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.403412D-01 - MO Center= 2.6D-01, -1.7D+00, 7.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742920 6 Cl s 34 -1.603444 6 Cl s - 26 -0.417071 6 Cl s 6 -0.386247 1 C s - 4 -0.272520 1 C py 8 0.183938 1 C py - 20 0.175994 3 H s 32 -0.161770 6 Cl py - 36 0.152628 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.681011D-01 - MO Center= 2.0D-01, -1.5D+00, 8.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.124456 6 Cl pz 37 -1.039082 6 Cl pz - 9 -0.559262 1 C pz 29 -0.326832 6 Cl pz - 31 -0.270127 6 Cl px 21 -0.262875 4 H s - 35 0.250221 6 Cl px 5 0.181054 1 C pz - 22 -0.171418 4 H s 19 0.167077 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.700755D-01 - MO Center= 2.5D-01, -1.5D+00, 5.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.127684 6 Cl px 35 -1.043897 6 Cl px - 7 -0.521800 1 C px 27 -0.327610 6 Cl px - 33 0.275671 6 Cl pz 37 -0.255351 6 Cl pz - 23 -0.248034 5 H s 9 -0.180676 1 C pz - 24 -0.176060 5 H s 19 0.172325 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.763438D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.032626 6 Cl py 36 -0.920893 6 Cl py - 4 -0.500880 1 C py 8 0.408340 1 C py - 6 -0.328195 1 C s 28 -0.302292 6 Cl py - 20 0.164609 3 H s 31 -0.157870 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.490984D-01 - MO Center= -1.7D-01, 8.3D-01, -1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.189643 1 C pz 7 0.753891 1 C px - 5 -0.619973 1 C pz 19 -0.504757 3 H s - 3 -0.406310 1 C px 33 0.379799 6 Cl pz - 37 -0.378401 6 Cl pz 23 0.286378 5 H s - 21 0.242527 4 H s 31 0.225443 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.589108D-01 - MO Center= -7.2D-02, 9.1D-01, 7.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.116301 1 C px 9 -0.727086 1 C pz - 3 -0.617345 1 C px 21 -0.477811 4 H s - 23 0.451246 5 H s 5 0.400071 1 C pz - 35 -0.347021 6 Cl px 31 0.344396 6 Cl px - 37 0.233454 6 Cl pz 33 -0.232235 6 Cl pz - - - center of mass - -------------- - x = 0.07367775 y = 0.05394673 z = 0.14102778 - - moments of inertia (a.u.) - ------------------ - 967.910944745127 118.676635058406 0.138507377706 - 118.676635058406 27.188900584054 -4.743130698819 - 0.138507377706 -4.743130698819 981.739650437370 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.424837 0.000000 2.218163 - 1 0 1 0 2.230801 0.000000 3.441157 - 1 0 0 1 -0.294010 0.000000 4.513864 - - 2 2 0 0 -20.460982 0.000000 12.930979 - 2 1 1 0 2.739359 0.000000 -57.139657 - 2 1 0 1 0.007042 0.000000 0.335122 - 2 0 2 0 -41.135247 0.000000 466.351003 - 2 0 1 1 0.020329 0.000000 2.105995 - 2 0 0 2 -20.108610 0.000000 6.739580 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.289745 2.215310 -0.071261 0.001409 -0.026778 -0.003588 - 2 F -0.488733 4.967267 0.281620 0.010601 0.020990 0.023101 - 3 H 0.738113 1.823976 1.572697 -0.011701 0.024317 -0.013731 - 4 H 0.740734 1.680086 -1.758772 0.001679 -0.012488 -0.003844 - 5 H -2.106519 1.271724 -0.084181 -0.001324 -0.012335 -0.002212 - 6 Cl 0.528406 -3.490111 0.157477 -0.000665 0.006294 0.000273 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75429451635944 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32381339 2.07149765 -0.17581683 2.000 - 2 -0.31747086 5.03284163 0.59318666 1.720 - 3 0.65871549 1.88377716 1.46162333 1.300 - 4 0.69311599 1.57450033 -1.88148150 1.300 - 5 -2.17573652 1.17312490 -0.20218349 1.300 - 6 0.58744580 -3.26749024 0.30225278 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 381 ) 381 - 3 ( 8, 118 ) 118 - 4 ( 11, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.601 angstrom**2 - molecular volume = 55.920 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 169.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 169.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.703D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7191151910 5.06D-05 1.29D-05 166.1 - 2 -595.7191151952 1.77D-06 5.58D-07 166.1 - 3 -595.7191153363 7.47D-07 2.60D-07 166.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7191153363 - (electrostatic) solvation energy = 595.7191153363 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.719115336307 - One-electron energy = -1001.835234046300 - Two-electron energy = 318.552361619820 - Nuclear repulsion energy = 81.008013336888 - COSMO energy = 6.555743753286 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9741 - 2 -26.0678 - 3 -11.2292 - 4 -10.3631 - 5 -7.8260 - 6 -7.8259 - 7 -7.8258 - 8 -1.4635 - 9 -0.9557 - 10 -0.9262 - 11 -0.6455 - 12 -0.6121 - 13 -0.5500 - 14 -0.5126 - 15 -0.5005 - 16 -0.3643 - 17 -0.3640 - 18 -0.3591 - 19 0.2477 - 20 0.3089 - 21 0.3580 - 22 0.3795 - 23 0.7397 - 24 0.8642 - 25 0.8661 - 26 0.8951 - 27 0.9447 - 28 0.9568 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.463452D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.788182 2 F s 10 -0.248105 2 F s - 11 0.236978 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.557002D-01 - MO Center= 1.2D-01, -5.6D-01, 7.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.422512 6 Cl s 34 0.420018 6 Cl s - 6 0.367135 1 C s 26 -0.352207 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.262067D-01 - MO Center= 5.1D-02, -7.7D-02, 4.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460928 1 C s 34 -0.379421 6 Cl s - 30 -0.358246 6 Cl s 26 0.303862 6 Cl s - 15 -0.174346 2 F s 2 0.168888 1 C s - 1 -0.158641 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.455196D-01 - MO Center= -1.3D-01, 1.5D+00, 5.9D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.291921 1 C pz 9 0.223192 1 C pz - 17 -0.200412 2 F py 19 0.195012 3 H s - 18 0.189776 2 F pz 13 -0.177208 2 F py - 14 0.176217 2 F pz 3 0.150129 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.120655D-01 - MO Center= -2.3D-01, 1.6D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.297392 2 F px 12 0.271995 2 F px - 3 0.270612 1 C px 7 0.258794 1 C px - 23 -0.168167 5 H s 21 0.163891 4 H s - 18 -0.161468 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.500016D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.386235 2 F pz 14 0.331905 2 F pz - 17 0.321456 2 F py 13 0.268417 2 F py - 4 -0.201877 1 C py 8 -0.177345 1 C py - 16 0.163502 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.125664D-01 - MO Center= -2.2D-01, 2.0D+00, 6.1D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.433270 2 F px 12 0.369778 2 F px - 18 -0.251664 2 F pz 3 -0.214205 1 C px - 14 -0.214890 2 F pz 22 -0.186645 4 H s - 24 0.186833 5 H s 23 0.164739 5 H s - 21 -0.162698 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.005032D-01 - MO Center= -9.6D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.341710 2 F py 18 -0.299714 2 F pz - 13 0.284098 2 F py 14 -0.257315 2 F pz - 16 -0.232892 2 F px 5 0.212173 1 C pz - 12 -0.198483 2 F px 19 0.197627 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.643293D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.570140 6 Cl pz 33 0.540457 6 Cl pz - 29 -0.258618 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.639912D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.568841 6 Cl px 31 0.539712 6 Cl px - 27 -0.258198 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.590551D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574232 6 Cl py 32 0.547373 6 Cl py - 28 -0.261374 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.476889D-01 - MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.729523 1 C py 20 0.505073 3 H s - 17 0.427186 2 F py 15 -0.405067 2 F s - 4 0.370445 1 C py 9 -0.300198 1 C pz - 7 -0.263420 1 C px 13 0.255212 2 F py - 18 0.160653 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.089386D-01 - MO Center= -2.7D-01, 7.3D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.216339 1 C s 24 -1.242680 5 H s - 22 -1.233790 4 H s 20 -0.811503 3 H s - 8 -0.499198 1 C py 9 -0.202514 1 C pz - 1 -0.160784 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.579764D-01 - MO Center= -3.8D-01, 7.4D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.473281 5 H s 22 1.451185 4 H s - 7 -1.192230 1 C px 9 0.636158 1 C pz - 3 -0.279144 1 C px 8 -0.161535 1 C py - 5 0.151698 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.795490D-01 - MO Center= 2.7D-01, 9.7D-01, 5.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.092328 3 H s 9 -1.322311 1 C pz - 22 -0.730322 4 H s 6 -0.673429 1 C s - 7 -0.657170 1 C px 24 -0.607126 5 H s - 8 -0.366036 1 C py 5 -0.241713 1 C pz - 15 0.199021 2 F s 17 -0.195088 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.396579D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746633 6 Cl s 34 -1.600139 6 Cl s - 26 -0.419374 6 Cl s 6 -0.347062 1 C s - 4 -0.243846 1 C py 32 -0.193256 6 Cl py - 36 0.191516 6 Cl py 8 0.180906 1 C py - 20 0.160268 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.642381D-01 - MO Center= 1.9D-01, -1.2D+00, 1.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.028756 6 Cl pz 37 -0.945659 6 Cl pz - 9 -0.642759 1 C pz 31 -0.469619 6 Cl px - 35 0.431247 6 Cl px 29 -0.299402 6 Cl pz - 21 -0.291680 4 H s 5 0.226054 1 C pz - 22 -0.191417 4 H s 7 0.180854 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.660542D-01 - MO Center= 2.4D-01, -1.2D+00, 6.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.009877 6 Cl px 35 -0.930221 6 Cl px - 7 -0.599017 1 C px 33 0.440272 6 Cl pz - 37 -0.405958 6 Cl pz 9 -0.378462 1 C pz - 27 -0.293749 6 Cl px 23 -0.259261 5 H s - 20 0.252212 3 H s 32 0.236885 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.951087D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.062998 6 Cl py 36 -0.952079 6 Cl py - 4 -0.412197 1 C py 28 -0.310306 6 Cl py - 8 0.306463 1 C py 6 -0.301784 1 C s - 31 -0.251207 6 Cl px 35 0.228842 6 Cl px - 19 0.169732 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.446662D-01 - MO Center= -1.6D-01, 5.6D-01, -1.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.210490 1 C pz 7 0.715844 1 C px - 5 -0.610146 1 C pz 37 -0.457162 6 Cl pz - 33 0.454326 6 Cl pz 19 -0.447395 3 H s - 3 -0.385058 1 C px 23 0.277820 5 H s - 21 0.254326 4 H s 35 -0.245169 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.567846D-01 - MO Center= -5.9D-02, 7.2D-01, 3.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.071192 1 C px 9 -0.673887 1 C pz - 3 -0.610619 1 C px 21 -0.461209 4 H s - 23 0.441803 5 H s 35 -0.431781 6 Cl px - 31 0.421602 6 Cl px 5 0.377072 1 C pz - 37 0.272846 6 Cl pz 33 -0.267561 6 Cl pz - - - center of mass - -------------- - x = 0.14197202 y = 0.15771942 z = 0.27688242 - - moments of inertia (a.u.) - ------------------ - 922.526809141856 107.293167937265 -0.701765690751 - 107.293167937265 30.265706873835 -14.349627523158 - -0.701765690751 -14.349627523158 931.345739342825 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.562631 0.000000 4.362555 - 1 0 1 0 1.745682 0.000000 6.808629 - 1 0 0 1 -0.641840 0.000000 8.800035 - - 2 2 0 0 -20.354140 0.000000 13.050939 - 2 1 1 0 2.609123 0.000000 -51.255971 - 2 1 0 1 -0.039076 0.000000 1.763794 - 2 0 2 0 -41.190171 0.000000 442.616330 - 2 0 1 1 -0.289967 0.000000 7.447962 - 2 0 0 2 -20.127552 0.000000 10.622561 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.323813 2.071498 -0.175817 0.012007 -0.053281 -0.001823 - 2 F -0.317471 5.032842 0.593187 0.019166 0.042592 0.044516 - 3 H 0.658715 1.883777 1.461623 -0.025800 0.042793 -0.033238 - 4 H 0.693116 1.574500 -1.881482 -0.000146 -0.020954 -0.004996 - 5 H -2.175737 1.173125 -0.202183 -0.003983 -0.021813 -0.004885 - 6 Cl 0.587446 -3.267490 0.302253 -0.001244 0.010663 0.000426 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71911533630680 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35549303 1.84175328 -0.27288881 2.000 - 2 -0.16785306 5.15301918 0.88123009 1.720 - 3 0.58007204 2.00248842 1.36272282 1.300 - 4 0.67229001 1.48280496 -1.98545072 1.300 - 5 -2.23553436 1.07950112 -0.29549323 1.300 - 6 0.62877493 -3.09131552 0.40746081 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 404 ) 404 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 89.970 angstrom**2 - molecular volume = 55.523 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 170.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 170.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6685192290 4.67D-05 1.45D-05 166.8 - 2 -595.6685189862 7.29D-06 3.17D-06 166.9 - 3 -595.6685191389 1.42D-06 7.24D-07 166.9 - 4 -595.6685191197 4.40D-07 1.93D-07 167.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6685191197 - (electrostatic) solvation energy = 595.6685191197 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.668519119710 - One-electron energy = -1000.744526776717 - Two-electron energy = 318.210730752477 - Nuclear repulsion energy = 80.345040043371 - COSMO energy = 6.520236861159 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9813 - 2 -26.0002 - 3 -11.2432 - 4 -10.3704 - 5 -7.8333 - 6 -7.8329 - 7 -7.8329 - 8 -1.3913 - 9 -0.9698 - 10 -0.9286 - 11 -0.6452 - 12 -0.6066 - 13 -0.4853 - 14 -0.4852 - 15 -0.4574 - 16 -0.3698 - 17 -0.3694 - 18 -0.3586 - 19 0.1689 - 20 0.3051 - 21 0.3537 - 22 0.3800 - 23 0.7405 - 24 0.8514 - 25 0.8550 - 26 0.9178 - 27 0.9422 - 28 0.9467 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.391304D+00 - MO Center= -8.9D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.802665 2 F s 10 -0.250638 2 F s - 11 0.237545 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.697716D-01 - MO Center= 9.5D-02, -4.1D-01, 5.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.403263 6 Cl s 6 0.395047 1 C s - 34 0.389800 6 Cl s 26 -0.333677 6 Cl s - 2 0.153932 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.286413D-01 - MO Center= 7.4D-02, -2.7D-01, 5.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.444111 1 C s 34 -0.409387 6 Cl s - 30 -0.381623 6 Cl s 26 0.324572 6 Cl s - 2 0.170770 1 C s 1 -0.155191 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.452074D-01 - MO Center= -1.2D-01, 1.2D+00, 3.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.331710 1 C pz 19 0.239097 3 H s - 9 0.237245 1 C pz 3 0.183864 1 C px - 17 -0.167459 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.066334D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.335646 1 C px 7 0.265498 1 C px - 21 0.221308 4 H s 23 -0.219592 5 H s - 5 -0.197076 1 C pz 22 0.159052 4 H s - 24 -0.157404 5 H s 9 -0.155943 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.853014D-01 - MO Center= -9.5D-02, 2.5D+00, 4.2D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.466971 2 F pz 14 0.396190 2 F pz - 16 0.355442 2 F px 12 0.301538 2 F px - 6 -0.155011 1 C s - - Vector 14 Occ=2.000000D+00 E=-4.851739D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.480448 2 F px 12 0.407166 2 F px - 18 -0.361449 2 F pz 14 -0.306385 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.573578D-01 - MO Center= -4.7D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.491695 2 F py 13 0.408687 2 F py - 8 -0.193299 1 C py 32 0.162193 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.698455D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.542264 6 Cl pz 33 0.518232 6 Cl pz - 29 -0.247536 6 Cl pz 35 0.203722 6 Cl px - 31 0.194508 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.694037D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.538421 6 Cl px 31 0.515315 6 Cl px - 27 -0.246040 6 Cl px 37 -0.204217 6 Cl pz - 33 -0.195456 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.585982D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.556076 6 Cl py 32 0.521081 6 Cl py - 28 -0.249217 6 Cl py 17 -0.210123 2 F py - 13 -0.166815 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.688727D-01 - MO Center= -1.9D-01, 1.3D+00, -7.4D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.655976 1 C py 4 0.415772 1 C py - 17 0.346505 2 F py 15 -0.250438 2 F s - 13 0.226744 2 F py 6 0.180729 1 C s - 7 -0.176604 1 C px 18 0.174398 2 F pz - 36 0.163207 6 Cl py 9 -0.155998 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.050998D-01 - MO Center= -3.1D-01, 6.9D-01, -4.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.188081 1 C s 22 -1.279168 4 H s - 24 -1.258070 5 H s 20 -0.679305 3 H s - 8 -0.408041 1 C py 9 -0.276901 1 C pz - 1 -0.155981 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.536953D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.507165 4 H s 24 -1.507996 5 H s - 7 -1.194665 1 C px 9 0.715636 1 C pz - 3 -0.267515 1 C px 8 -0.162106 1 C py - 5 0.159160 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.799930D-01 - MO Center= 2.6D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.280362 3 H s 9 -1.342711 1 C pz - 7 -0.760172 1 C px 6 -0.751108 1 C s - 24 -0.669424 5 H s 22 -0.622882 4 H s - 8 -0.345323 1 C py 5 -0.217271 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.405167D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751607 6 Cl s 34 -1.604899 6 Cl s - 26 -0.420010 6 Cl s 6 -0.308303 1 C s - 32 -0.253184 6 Cl py 36 0.245598 6 Cl py - 4 -0.188307 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.513919D-01 - MO Center= 1.2D-01, -9.4D-01, 6.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.026090 6 Cl pz 37 -0.928956 6 Cl pz - 9 -0.855403 1 C pz 5 0.326682 1 C pz - 19 0.306715 3 H s 20 0.304752 3 H s - 29 -0.299599 6 Cl pz 21 -0.240381 4 H s - 7 -0.220328 1 C px 32 0.206256 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.549981D-01 - MO Center= 2.6D-01, -9.9D-01, 1.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.041509 6 Cl px 35 -0.946452 6 Cl px - 7 -0.711512 1 C px 23 -0.308005 5 H s - 27 -0.303794 6 Cl px 3 0.293231 1 C px - 33 -0.228549 6 Cl pz 21 0.215639 4 H s - 24 -0.207786 5 H s 37 0.207642 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 9.178303D-01 - MO Center= 2.4D-01, -1.2D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.077823 6 Cl py 36 -1.006362 6 Cl py - 28 -0.311459 6 Cl py 31 -0.304864 6 Cl px - 35 0.289491 6 Cl px 6 -0.265805 1 C s - 33 -0.264906 6 Cl pz 37 0.253618 6 Cl pz - 4 -0.241589 1 C py 19 0.236749 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.422191D-01 - MO Center= -1.0D-01, 2.5D-01, -2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.049105 1 C pz 7 0.851035 1 C px - 5 -0.523530 1 C pz 37 -0.468626 6 Cl pz - 3 -0.455485 1 C px 33 0.457160 6 Cl pz - 36 -0.379335 6 Cl py 19 -0.364457 3 H s - 32 0.353060 6 Cl py 23 0.349897 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.467322D-01 - MO Center= -6.2D-02, 4.3D-01, 5.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.948794 1 C px 9 -0.829500 1 C pz - 3 -0.523111 1 C px 35 -0.489255 6 Cl px - 31 0.468926 6 Cl px 21 -0.464736 4 H s - 5 0.446992 1 C pz 37 0.410645 6 Cl pz - 33 -0.396953 6 Cl pz 23 0.367087 5 H s - - - center of mass - -------------- - x = 0.19628457 y = 0.23917598 z = 0.38831779 - - moments of inertia (a.u.) - ------------------ - 899.818268396487 95.755514841416 -2.171636802004 - 95.755514841416 36.032350782564 -29.248145854279 - -2.171636802004 -29.248145854279 901.886490779548 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.42 1.46 1.10 1.38 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.686272 0.000000 6.062366 - 1 0 1 0 0.946571 0.000000 9.440123 - 1 0 0 1 -1.033426 0.000000 12.302351 - - 2 2 0 0 -20.082342 0.000000 13.518979 - 2 1 1 0 2.368720 0.000000 -45.011342 - 2 1 0 1 -0.122521 0.000000 3.722489 - 2 0 2 0 -43.198187 0.000000 429.164722 - 2 0 1 1 -1.255559 0.000000 15.906184 - 2 0 0 2 -20.208195 0.000000 16.144666 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.355493 1.841753 -0.272889 0.010012 -0.041306 0.008510 - 2 F -0.167853 5.153019 0.881230 0.019960 0.035241 0.042789 - 3 H 0.580072 2.002488 1.362723 -0.031047 0.033489 -0.045745 - 4 H 0.672290 1.482805 -1.985451 -0.001014 -0.019812 -0.001662 - 5 H -2.235534 1.079501 -0.295493 0.003427 -0.019006 -0.004437 - 6 Cl 0.628775 -3.091316 0.407461 -0.001337 0.011395 0.000546 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66851911970991 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36353505 1.58267796 -0.34567853 2.000 - 2 -0.02757667 5.27734897 1.15249965 1.720 - 3 0.49060738 2.14782545 1.24992038 1.300 - 4 0.64785660 1.39515092 -2.07316253 1.300 - 5 -2.28369996 0.99407523 -0.37629384 1.300 - 6 0.65860421 -2.92882710 0.49029583 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 178 ) 178 - 2 ( 26, 424 ) 424 - 3 ( 8, 78 ) 78 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 110 - molecular surface = 90.610 angstrom**2 - molecular volume = 55.897 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 170.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 170.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6369609298 6.07D-05 2.05D-05 167.7 - 2 -595.6369609048 3.38D-06 1.52D-06 167.8 - 3 -595.6369608331 1.37D-06 5.23D-07 167.9 - 4 -595.6369609665 1.28D-06 6.18D-07 168.0 - 5 -595.6369609400 1.46D-07 5.03D-08 168.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6369609400 - (electrostatic) solvation energy = 595.6369609400 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.636960939978 - One-electron energy = -1000.602818742968 - Two-electron energy = 318.286369685966 - Nuclear repulsion energy = 80.211842550871 - COSMO energy = 6.467645566154 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0023 - 2 -25.9083 - 3 -11.2521 - 4 -10.3915 - 5 -7.8546 - 6 -7.8537 - 7 -7.8537 - 8 -1.3179 - 9 -0.9930 - 10 -0.9334 - 11 -0.6486 - 12 -0.6213 - 13 -0.4256 - 14 -0.4215 - 15 -0.4150 - 16 -0.3847 - 17 -0.3843 - 18 -0.3535 - 19 0.1245 - 20 0.3012 - 21 0.3499 - 22 0.4016 - 23 0.7386 - 24 0.8318 - 25 0.8382 - 26 0.9239 - 27 0.9401 - 28 0.9443 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.317905D+00 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814473 2 F s 10 -0.251567 2 F s - 11 0.233369 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.930438D-01 - MO Center= 1.2D-01, -5.5D-01, 7.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.430145 6 Cl s 34 0.400345 6 Cl s - 6 0.377156 1 C s 26 -0.352337 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.334142D-01 - MO Center= 3.5D-02, -1.4D-01, 6.1D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.474577 1 C s 34 -0.391869 6 Cl s - 30 -0.359089 6 Cl s 26 0.305704 6 Cl s - 2 0.186953 1 C s 1 -0.166236 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.486462D-01 - MO Center= -1.1D-01, 1.0D+00, 4.3D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345791 1 C pz 9 0.253719 1 C pz - 19 0.252931 3 H s 3 0.192214 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.212758D-01 - MO Center= -2.8D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349961 1 C px 7 0.257458 1 C px - 21 0.233528 4 H s 23 -0.229305 5 H s - 5 -0.209477 1 C pz 22 0.162933 4 H s - 24 -0.159855 5 H s 9 -0.154405 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.256074D-01 - MO Center= 9.8D-02, 8.5D-01, 3.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.333245 6 Cl py 18 0.313288 2 F pz - 36 0.305521 6 Cl py 14 0.257964 2 F pz - 17 0.228339 2 F py 8 -0.218980 1 C py - 13 0.187675 2 F py 28 -0.158157 6 Cl py - 16 0.150152 2 F px - - Vector 14 Occ=2.000000D+00 E=-4.215193D-01 - MO Center= -1.7D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536372 2 F px 12 0.439992 2 F px - 18 -0.320432 2 F pz 14 -0.262768 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.149829D-01 - MO Center= 1.2D-02, 2.3D+00, 5.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.380208 2 F pz 17 -0.342228 2 F py - 14 0.312970 2 F pz 13 -0.284005 2 F py - 16 0.281300 2 F px 12 0.231949 2 F px - 20 0.185645 3 H s 6 -0.178377 1 C s - 36 -0.161871 6 Cl py 32 -0.154848 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.846678D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.527296 6 Cl pz 33 0.517427 6 Cl pz - 29 -0.245721 6 Cl pz 35 0.208206 6 Cl px - 31 0.203754 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.842938D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.525508 6 Cl px 31 0.516852 6 Cl px - 27 -0.245291 6 Cl px 37 -0.214333 6 Cl pz - 33 -0.210912 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.534645D-01 - MO Center= 1.7D-01, 6.0D-01, 4.3D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.432921 6 Cl py 17 0.413373 2 F py - 32 -0.389643 6 Cl py 13 0.330621 2 F py - 28 0.186684 6 Cl py 18 0.167539 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.245314D-01 - MO Center= -1.5D-01, 8.7D-01, -9.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.688724 1 C py 4 0.430685 1 C py - 36 0.276127 6 Cl py 17 0.226574 2 F py - 32 0.181705 6 Cl py 7 -0.160764 1 C px - 13 0.153953 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.011570D-01 - MO Center= -3.9D-01, 6.3D-01, -5.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.143831 1 C s 22 -1.330033 4 H s - 24 -1.318731 5 H s 20 -0.452825 3 H s - 9 -0.419378 1 C pz 8 -0.252004 1 C py - 7 -0.201426 1 C px 1 -0.154583 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.499479D-01 - MO Center= -4.3D-01, 6.3D-01, -6.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.547364 4 H s 24 -1.550142 5 H s - 7 -1.235905 1 C px 9 0.728729 1 C pz - 3 -0.262817 1 C px 8 -0.165827 1 C py - 5 0.154721 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.016020D-01 - MO Center= 2.7D-01, 1.1D+00, 6.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.404035 3 H s 9 -1.321603 1 C pz - 6 -0.938368 1 C s 7 -0.723556 1 C px - 24 -0.572372 5 H s 22 -0.534110 4 H s - 8 -0.470337 1 C py 5 -0.201812 1 C pz - 15 -0.175112 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.385593D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743551 6 Cl s 34 -1.612213 6 Cl s - 26 -0.414189 6 Cl s 32 -0.322258 6 Cl py - 36 0.292564 6 Cl py 6 -0.257654 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.317915D-01 - MO Center= 1.4D-01, -8.8D-01, 8.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.946423 6 Cl pz 37 -0.840276 6 Cl pz - 9 -0.778027 1 C pz 31 0.331078 6 Cl px - 5 0.326046 1 C pz 19 0.326057 3 H s - 7 -0.298247 1 C px 32 0.293036 6 Cl py - 35 -0.293737 6 Cl px 29 -0.277078 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.381993D-01 - MO Center= 2.5D-01, -9.0D-01, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.973978 6 Cl px 35 -0.872503 6 Cl px - 7 -0.682293 1 C px 33 -0.394113 6 Cl pz - 37 0.354077 6 Cl pz 3 0.299763 1 C px - 23 -0.295374 5 H s 27 -0.284551 6 Cl px - 21 0.259343 4 H s 9 0.253047 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.239493D-01 - MO Center= 1.9D-01, -1.0D+00, 1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.158484 6 Cl py 32 1.107839 6 Cl py - 34 -0.492753 6 Cl s 30 0.451671 6 Cl s - 28 -0.313885 6 Cl py 8 -0.302467 1 C py - 21 0.298069 4 H s 23 0.286092 5 H s - 35 0.261122 6 Cl px 31 -0.253263 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.400838D-01 - MO Center= 5.2D-02, 2.7D-01, 7.3D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.250035 1 C px 35 -0.663584 6 Cl px - 3 -0.653445 1 C px 31 0.611623 6 Cl px - 23 0.452098 5 H s 9 -0.374943 1 C pz - 21 -0.349993 4 H s 37 0.209415 6 Cl pz - 8 0.201293 1 C py 5 0.199825 1 C pz - - Vector 28 Occ=0.000000D+00 E= 9.443316D-01 - MO Center= -1.5D-01, 7.4D-02, -1.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.309072 1 C pz 37 -0.700211 6 Cl pz - 5 -0.669990 1 C pz 33 0.653361 6 Cl pz - 7 0.403877 1 C px 19 -0.405836 3 H s - 21 0.292096 4 H s 20 -0.242639 3 H s - 3 -0.228643 1 C px 35 -0.219917 6 Cl px - - - center of mass - -------------- - x = 0.24626645 y = 0.31030491 z = 0.48823470 - - moments of inertia (a.u.) - ------------------ - 884.777420183128 82.709044924468 -4.031315183557 - 82.709044924468 43.184141225436 -47.732242578345 - -4.031315183557 -47.732242578345 878.605271294096 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.782462 0.000000 7.621635 - 1 0 1 0 -0.325184 0.000000 11.739199 - 1 0 0 1 -1.488128 0.000000 15.433919 - - 2 2 0 0 -19.765039 0.000000 14.049401 - 2 1 1 0 1.725347 0.000000 -37.866455 - 2 1 0 1 -0.240256 0.000000 6.086894 - 2 0 2 0 -46.325259 0.000000 419.057191 - 2 0 1 1 -3.185497 0.000000 26.463012 - 2 0 0 2 -20.534480 0.000000 22.759792 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.363535 1.582678 -0.345679 0.007690 0.011211 0.017152 - 2 F -0.027577 5.277349 1.152500 0.010883 0.012705 0.022234 - 3 H 0.490607 2.147825 1.249920 -0.025468 0.000983 -0.044229 - 4 H 0.647857 1.395151 -2.073163 -0.001884 -0.014167 0.004649 - 5 H -2.283700 0.994075 -0.376294 0.008602 -0.013215 -0.001460 - 6 Cl 0.658604 -2.928827 0.490296 0.000177 0.002483 0.001655 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63696093997817 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36657576 1.35093318 -0.40335084 2.000 - 2 0.12116371 5.37351615 1.43224116 1.720 - 3 0.38505753 2.28515356 1.10807668 1.300 - 4 0.61660677 1.29966345 -2.15436752 1.300 - 5 -2.32223026 0.90380524 -0.46247667 1.300 - 6 0.68823453 -2.74482015 0.57745815 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 26, 444 ) 444 - 3 ( 7, 47 ) 47 - 4 ( 13, 155 ) 155 - 5 ( 14, 148 ) 148 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.502 angstrom**2 - molecular volume = 55.871 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 171.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 171.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6348010768 7.12D-05 2.72D-05 168.7 - 2 -595.6348008621 4.32D-06 1.95D-06 168.8 - 3 -595.6348009665 1.10D-06 5.52D-07 168.8 - 4 -595.6348009478 5.60D-07 2.96D-07 168.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6348009478 - (electrostatic) solvation energy = 595.6348009478 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634800947848 - One-electron energy = -1001.801822730571 - Two-electron energy = 318.907752383859 - Nuclear repulsion energy = 80.837428073337 - COSMO energy = 6.421841325528 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0320 - 2 -25.8455 - 3 -11.2409 - 4 -10.4216 - 5 -7.8849 - 6 -7.8832 - 7 -7.8832 - 8 -1.2701 - 9 -1.0206 - 10 -0.9298 - 11 -0.6344 - 12 -0.6185 - 13 -0.4306 - 14 -0.4061 - 15 -0.4048 - 16 -0.3752 - 17 -0.3705 - 18 -0.3412 - 19 0.1200 - 20 0.3030 - 21 0.3495 - 22 0.4428 - 23 0.7344 - 24 0.8167 - 25 0.8243 - 26 0.9064 - 27 0.9426 - 28 0.9525 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.270093D+00 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820283 2 F s 10 -0.251929 2 F s - 11 0.230168 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.020606D+00 - MO Center= 1.9D-01, -7.9D-01, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.478555 6 Cl s 34 0.429481 6 Cl s - 26 -0.388320 6 Cl s 6 0.329664 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.297903D-01 - MO Center= -4.0D-02, 1.1D-01, -7.6D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535492 1 C s 34 -0.344672 6 Cl s - 30 -0.307202 6 Cl s 26 0.260937 6 Cl s - 2 0.199272 1 C s 1 -0.182070 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.343968D-01 - MO Center= -1.1D-01, 9.1D-01, -2.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.338669 1 C pz 9 0.263219 1 C pz - 19 0.250413 3 H s 3 0.178417 1 C px - 4 0.153016 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.184894D-01 - MO Center= -2.9D-01, 6.3D-01, -4.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349100 1 C px 7 0.259277 1 C px - 21 0.231327 4 H s 23 -0.229290 5 H s - 5 -0.203895 1 C pz 22 0.164206 4 H s - 24 -0.160478 5 H s 9 -0.151371 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.305788D-01 - MO Center= 2.3D-01, -6.2D-01, 2.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.466341 6 Cl py 36 0.434825 6 Cl py - 28 -0.221874 6 Cl py 8 -0.177425 1 C py - 17 0.160191 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.061214D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.498237 6 Cl pz 37 0.487074 6 Cl pz - 31 0.257450 6 Cl px 35 0.251774 6 Cl px - 29 -0.234599 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.048216D-01 - MO Center= 3.5D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501999 6 Cl px 35 0.490711 6 Cl px - 33 -0.271066 6 Cl pz 37 -0.264933 6 Cl pz - 27 -0.236176 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.752202D-01 - MO Center= 6.3D-02, 2.8D+00, 7.5D-01, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548919 2 F px 12 0.439894 2 F px - 18 -0.318271 2 F pz 14 -0.255057 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.705355D-01 - MO Center= 7.0D-02, 2.7D+00, 7.4D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.496892 2 F pz 14 0.396680 2 F pz - 16 0.316440 2 F px 12 0.254085 2 F px - 20 0.233259 3 H s 17 -0.196289 2 F py - 6 -0.178984 1 C s 13 -0.166759 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.412398D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.534620 2 F py 13 0.429681 2 F py - 36 -0.250912 6 Cl py 6 0.219304 1 C s - 32 -0.214887 6 Cl py 18 0.198570 2 F pz - 9 0.156975 1 C pz 14 0.156656 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.199962D-01 - MO Center= -9.8D-02, 4.2D-01, -1.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.743363 1 C py 36 0.415785 6 Cl py - 4 0.406034 1 C py 32 0.236106 6 Cl py - 6 -0.189886 1 C s 7 -0.180956 1 C px - 34 0.167733 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.030384D-01 - MO Center= -4.1D-01, 5.8D-01, -6.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.099458 1 C s 22 -1.382146 4 H s - 24 -1.330066 5 H s 9 -0.546399 1 C pz - 20 -0.313331 3 H s 7 -0.269310 1 C px - 1 -0.150894 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.494884D-01 - MO Center= -4.8D-01, 5.8D-01, -6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.577544 5 H s 22 1.534985 4 H s - 7 -1.261507 1 C px 9 0.724902 1 C pz - 3 -0.256818 1 C px 8 -0.168347 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.428387D-01 - MO Center= 2.4D-01, 1.2D+00, 6.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.458933 3 H s 9 -1.247058 1 C pz - 6 -1.087144 1 C s 8 -0.680135 1 C py - 7 -0.643988 1 C px 24 -0.471843 5 H s - 22 -0.442353 4 H s 15 -0.304081 2 F s - 17 0.270486 2 F py 5 -0.192984 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.344137D-01 - MO Center= 4.5D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724482 6 Cl s 34 -1.626155 6 Cl s - 26 -0.402873 6 Cl s 32 -0.392653 6 Cl py - 36 0.324365 6 Cl py 6 -0.219260 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.167491D-01 - MO Center= 2.2D-01, -9.4D-01, 1.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.932237 6 Cl pz 37 -0.821070 6 Cl pz - 9 -0.578309 1 C pz 32 0.384441 6 Cl py - 31 0.380672 6 Cl px 36 -0.361199 6 Cl py - 35 -0.331982 6 Cl px 19 0.310091 3 H s - 5 0.279843 1 C pz 8 -0.274345 1 C py - - Vector 25 Occ=0.000000D+00 E= 8.242820D-01 - MO Center= 2.7D-01, -9.7D-01, 2.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.979852 6 Cl px 35 -0.877356 6 Cl px - 7 -0.545188 1 C px 33 -0.465119 6 Cl pz - 37 0.418841 6 Cl pz 27 -0.285517 6 Cl px - 3 0.260321 1 C px 23 -0.258851 5 H s - 9 0.255129 1 C pz 21 0.246621 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.064448D-01 - MO Center= 1.4D-01, -7.1D-01, 6.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.215775 6 Cl py 32 -1.000879 6 Cl py - 34 0.806506 6 Cl s 30 -0.645217 6 Cl s - 8 0.635134 1 C py 35 -0.346568 6 Cl px - 9 -0.295174 1 C pz 31 0.294981 6 Cl px - 21 -0.290278 4 H s 37 -0.291536 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.426277D-01 - MO Center= 1.2D-02, 2.9D-01, 2.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.248285 1 C px 3 -0.635197 1 C px - 35 -0.615253 6 Cl px 9 -0.590090 1 C pz - 31 0.515882 6 Cl px 23 0.450559 5 H s - 21 -0.404756 4 H s 37 0.305383 6 Cl pz - 5 0.301132 1 C pz 33 -0.257821 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.524605D-01 - MO Center= -1.3D-01, 6.7D-02, -1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.274388 1 C pz 37 -0.665052 6 Cl pz - 5 -0.661646 1 C pz 7 0.564195 1 C px - 33 0.562838 6 Cl pz 8 0.433141 1 C py - 19 -0.430946 3 H s 3 -0.314244 1 C px - 35 -0.305840 6 Cl px 20 -0.261631 3 H s - - - center of mass - -------------- - x = 0.29915439 y = 0.38903706 z = 0.59489959 - - moments of inertia (a.u.) - ------------------ - 865.575229720947 68.082304281766 -6.864296522105 - 68.082304281766 52.547433044696 -67.591594048689 - -6.864296522105 -67.591594048689 849.524543616047 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.840390 0.000000 9.270440 - 1 0 1 0 -1.649207 0.000000 14.293924 - 1 0 0 1 -1.867976 0.000000 18.778086 - - 2 2 0 0 -19.593099 0.000000 14.911954 - 2 1 1 0 0.681322 0.000000 -29.643547 - 2 1 0 1 -0.438159 0.000000 9.377478 - 2 0 2 0 -47.955655 0.000000 406.628761 - 2 0 1 1 -5.398530 0.000000 38.365004 - 2 0 0 2 -21.241346 0.000000 31.189787 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.366576 1.350933 -0.403351 -0.007244 0.054583 -0.009996 - 2 F 0.121164 5.373516 1.432241 0.001548 0.003140 0.004418 - 3 H 0.385058 2.285154 1.108077 -0.014823 -0.025470 -0.032789 - 4 H 0.616607 1.299663 -2.154368 -0.001012 -0.007658 0.006177 - 5 H -2.322230 0.903805 -0.462477 0.019304 -0.013480 0.029462 - 6 Cl 0.688235 -2.744820 0.577458 0.002227 -0.011115 0.002729 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63480094784779 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38328793 1.18264132 -0.46730380 2.000 - 2 0.28887136 5.45541050 1.74268211 1.720 - 3 0.27139045 2.38636456 0.94375572 1.300 - 4 0.57616848 1.18726985 -2.24215658 1.300 - 5 -2.36094005 0.80045410 -0.56913181 1.300 - 6 0.73005420 -2.54388888 0.68973533 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 177 ) 177 - 2 ( 28, 464 ) 464 - 3 ( 5, 25 ) 25 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 461 ) 461 - number of -cosmo- surface points = 110 - molecular surface = 90.011 angstrom**2 - molecular volume = 55.532 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 172.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 172.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.881D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6424633876 7.71D-05 3.03D-05 169.6 - 2 -595.6424635206 1.15D-06 5.31D-07 169.6 - 3 -595.6424634240 6.50D-07 3.73D-07 169.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6424634240 - (electrostatic) solvation energy = 595.6424634240 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.642463424020 - One-electron energy = -1003.193478788970 - Two-electron energy = 319.546749060647 - Nuclear repulsion energy = 81.594717111101 - COSMO energy = 6.409549193202 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8213 - 3 -11.2270 - 4 -10.4454 - 5 -7.9089 - 6 -7.9065 - 7 -7.9065 - 8 -1.2489 - 9 -1.0469 - 10 -0.9216 - 11 -0.6179 - 12 -0.6089 - 13 -0.4504 - 14 -0.4217 - 15 -0.4199 - 16 -0.3562 - 17 -0.3543 - 18 -0.3329 - 19 0.1331 - 20 0.3055 - 21 0.3479 - 22 0.4807 - 23 0.7315 - 24 0.8104 - 25 0.8168 - 26 0.8845 - 27 0.9467 - 28 0.9595 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.248934D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.822436 2 F s 10 -0.252342 2 F s - 11 0.229651 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.046869D+00 - MO Center= 2.2D-01, -8.2D-01, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.498836 6 Cl s 34 0.430531 6 Cl s - 26 -0.401410 6 Cl s 6 0.313976 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.216452D-01 - MO Center= -8.0D-02, 1.7D-01, -1.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.570169 1 C s 34 -0.328114 6 Cl s - 30 -0.287466 6 Cl s 26 0.242034 6 Cl s - 2 0.194930 1 C s 1 -0.186637 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.178797D-01 - MO Center= -1.4D-01, 8.2D-01, -4.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.309325 1 C pz 9 0.256651 1 C pz - 19 0.244608 3 H s 4 0.187364 1 C py - 3 0.180947 1 C px 8 0.150810 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.088526D-01 - MO Center= -2.8D-01, 5.3D-01, -4.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.331542 1 C px 7 0.253376 1 C px - 21 0.233246 4 H s 23 -0.217328 5 H s - 5 -0.215274 1 C pz 22 0.170780 4 H s - 9 -0.166439 1 C pz 24 -0.160492 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.504381D-01 - MO Center= 2.5D-01, -7.9D-01, 2.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.473859 6 Cl py 36 0.418304 6 Cl py - 28 -0.224770 6 Cl py 8 -0.184266 1 C py - 4 -0.155934 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.216695D-01 - MO Center= 3.7D-01, -1.2D+00, 3.7D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.487565 6 Cl pz 37 0.460845 6 Cl pz - 31 0.267963 6 Cl px 35 0.253469 6 Cl px - 29 -0.227895 6 Cl pz 32 0.156616 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.198541D-01 - MO Center= 3.6D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.499247 6 Cl px 35 0.472334 6 Cl px - 33 -0.292341 6 Cl pz 37 -0.276396 6 Cl pz - 27 -0.233124 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.561585D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.563907 2 F px 12 0.448440 2 F px - 18 -0.300674 2 F pz 14 -0.239282 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.543223D-01 - MO Center= 1.5D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.530085 2 F pz 14 0.419041 2 F pz - 16 0.305825 2 F px 12 0.242766 2 F px - 17 -0.180388 2 F py 13 -0.150920 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.328801D-01 - MO Center= 1.5D-01, 2.5D+00, 8.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.552851 2 F py 13 0.449873 2 F py - 6 0.296048 1 C s 20 -0.264443 3 H s - 9 0.194427 1 C pz 18 0.189110 2 F pz - 14 0.152927 2 F pz 36 -0.150204 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.330817D-01 - MO Center= -5.0D-02, 1.3D-01, -8.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.780259 1 C py 36 0.536464 6 Cl py - 6 -0.402783 1 C s 4 0.364761 1 C py - 34 0.275763 6 Cl s 32 0.265476 6 Cl py - 7 -0.215493 1 C px 9 -0.202346 1 C pz - 37 -0.162532 6 Cl pz 35 -0.156947 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.054567D-01 - MO Center= -4.8D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.043818 1 C s 24 -1.384497 5 H s - 22 -1.357341 4 H s 9 -0.619790 1 C pz - 7 -0.357682 1 C px 20 -0.218996 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.479401D-01 - MO Center= -4.5D-01, 5.2D-01, -7.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.551246 4 H s 24 -1.525079 5 H s - 7 -1.255652 1 C px 9 0.728717 1 C pz - 3 -0.251320 1 C px 8 -0.162820 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.807383D-01 - MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.420845 3 H s 6 -1.140604 1 C s - 9 -1.140128 1 C pz 8 -0.846469 1 C py - 7 -0.550742 1 C px 24 -0.385161 5 H s - 22 -0.364328 4 H s 15 -0.348250 2 F s - 17 0.327026 2 F py 5 -0.187420 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.315394D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705621 6 Cl s 34 -1.647793 6 Cl s - 32 -0.434832 6 Cl py 26 -0.391672 6 Cl s - 36 0.325659 6 Cl py 6 -0.198912 1 C s - 8 -0.158698 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.104492D-01 - MO Center= 2.8D-01, -9.7D-01, 2.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.918867 6 Cl pz 37 -0.810977 6 Cl pz - 32 0.490860 6 Cl py 36 -0.481057 6 Cl py - 31 0.400357 6 Cl px 9 -0.395672 1 C pz - 35 -0.346884 6 Cl px 8 -0.287094 1 C py - 19 0.284324 3 H s 29 -0.267440 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.168328D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.997287 6 Cl px 35 -0.902330 6 Cl px - 33 -0.512940 6 Cl pz 37 0.466653 6 Cl pz - 7 -0.405852 1 C px 27 -0.289308 6 Cl px - 23 -0.228792 5 H s 21 0.223271 4 H s - 3 0.216394 1 C px 9 0.209625 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.845453D-01 - MO Center= 1.4D-01, -6.3D-01, 9.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.240032 6 Cl py 34 1.051720 6 Cl s - 32 -0.896586 6 Cl py 8 0.846888 1 C py - 30 -0.761017 6 Cl s 37 -0.486346 6 Cl pz - 35 -0.440577 6 Cl px 33 0.379298 6 Cl pz - 4 -0.338186 1 C py 31 0.337134 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.467140D-01 - MO Center= -2.9D-02, 3.3D-01, -5.7D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.249515 1 C px 9 -0.673068 1 C pz - 3 -0.639559 1 C px 35 -0.582320 6 Cl px - 23 0.458131 5 H s 21 -0.441889 4 H s - 31 0.437560 6 Cl px 5 0.346238 1 C pz - 37 0.321975 6 Cl pz 33 -0.244410 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.595045D-01 - MO Center= -1.5D-01, 1.3D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268764 1 C pz 5 -0.666974 1 C pz - 7 0.626863 1 C px 37 -0.586174 6 Cl pz - 8 0.545567 1 C py 33 0.441125 6 Cl pz - 19 -0.431231 3 H s 3 -0.342710 1 C px - 35 -0.281703 6 Cl px 21 0.275647 4 H s - - - center of mass - -------------- - x = 0.36081040 y = 0.48248824 z = 0.72093214 - - moments of inertia (a.u.) - ------------------ - 847.632645251665 53.015898531611 -11.686213766970 - 53.015898531611 66.417519200007 -87.760080744130 - -11.686213766970 -87.760080744130 819.276905052379 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.48 1.21 1.48 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.891342 0.000000 11.197655 - 1 0 1 0 -2.572857 0.000000 17.322520 - 1 0 0 1 -2.169690 0.000000 22.738284 - - 2 2 0 0 -19.614975 0.000000 16.672784 - 2 1 1 0 -0.402438 0.000000 -20.666672 - 2 1 0 1 -0.750142 0.000000 14.473573 - 2 0 2 0 -48.194981 0.000000 394.003749 - 2 0 1 1 -7.353786 0.000000 51.553665 - 2 0 0 2 -22.185490 0.000000 42.972049 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.383288 1.182641 -0.467304 0.001734 0.050242 0.014209 - 2 F 0.288871 5.455410 1.742682 -0.001328 0.004605 -0.000577 - 3 H 0.271390 2.386365 0.943756 -0.008134 -0.031839 -0.023311 - 4 H 0.576168 1.187270 -2.242157 0.000146 -0.003885 0.004198 - 5 H -2.360940 0.800454 -0.569132 0.004511 -0.004305 0.002278 - 6 Cl 0.730054 -2.543889 0.689735 0.003071 -0.014819 0.003202 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64246342402043 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41607795 1.07682117 -0.55205536 2.000 - 2 0.45735575 5.53451336 2.05632402 1.720 - 3 0.16023002 2.45230627 0.77776117 1.300 - 4 0.53423441 1.07200561 -2.33361187 1.300 - 5 -2.39336454 0.68517565 -0.67206840 1.300 - 6 0.77987883 -2.35257062 0.82123139 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 183 ) 183 - 2 ( 28, 481 ) 481 - 3 ( 3, 5 ) 5 - 4 ( 14, 161 ) 161 - 5 ( 14, 153 ) 153 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 106 - molecular surface = 90.113 angstrom**2 - molecular volume = 55.618 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 173.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 173.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.846D+04 #integrals = 1.755D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6491791259 5.50D-05 2.26D-05 170.3 - 2 -595.6491792489 1.58D-06 8.63D-07 170.4 - 3 -595.6491791905 5.81D-07 4.14D-07 170.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6491791905 - (electrostatic) solvation energy = 595.6491791905 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649179190459 - One-electron energy = -1003.793807637797 - Two-electron energy = 319.775955056331 - Nuclear repulsion energy = 81.934827110937 - COSMO energy = 6.433846280069 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0671 - 2 -25.8148 - 3 -11.2223 - 4 -10.4585 - 5 -7.9221 - 6 -7.9193 - 7 -7.9193 - 8 -1.2412 - 9 -1.0658 - 10 -0.9175 - 11 -0.6109 - 12 -0.6064 - 13 -0.4668 - 14 -0.4294 - 15 -0.4275 - 16 -0.3505 - 17 -0.3499 - 18 -0.3316 - 19 0.1463 - 20 0.3074 - 21 0.3467 - 22 0.4820 - 23 0.7304 - 24 0.8091 - 25 0.8133 - 26 0.8725 - 27 0.9469 - 28 0.9622 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.241241D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824776 2 F s 10 -0.252799 2 F s - 11 0.229838 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.065820D+00 - MO Center= 2.4D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.502636 6 Cl s 34 0.419850 6 Cl s - 26 -0.402191 6 Cl s 6 0.317837 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.174698D-01 - MO Center= -9.3D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.580480 1 C s 34 -0.331477 6 Cl s - 30 -0.289153 6 Cl s 26 0.241303 6 Cl s - 2 0.188877 1 C s 1 -0.186099 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.108732D-01 - MO Center= -1.5D-01, 7.4D-01, -9.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.293725 1 C pz 9 0.250231 1 C pz - 19 0.241710 3 H s 4 0.211330 1 C py - 8 0.179927 1 C py 3 0.165206 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.064324D-01 - MO Center= -2.8D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.328173 1 C px 7 0.257655 1 C px - 21 0.228352 4 H s 23 -0.213634 5 H s - 5 -0.209254 1 C pz 22 0.167048 4 H s - 9 -0.166110 1 C pz 24 -0.157973 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.667726D-01 - MO Center= 2.5D-01, -7.5D-01, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.455196 6 Cl py 36 0.379090 6 Cl py - 28 -0.215238 6 Cl py 8 -0.193425 1 C py - 4 -0.174365 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.293701D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.472033 6 Cl pz 37 0.438029 6 Cl pz - 31 0.252180 6 Cl px 35 0.234292 6 Cl px - 32 0.225284 6 Cl py 29 -0.219632 6 Cl pz - 36 0.209443 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.275077D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501150 6 Cl px 35 0.466097 6 Cl px - 33 -0.293955 6 Cl pz 37 -0.273031 6 Cl pz - 27 -0.233000 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.505269D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.636205 2 F px 12 0.504933 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.499493D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.586502 2 F pz 14 0.464477 2 F pz - 17 -0.251134 2 F py 13 -0.202309 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.315827D-01 - MO Center= 2.2D-01, 2.6D+00, 9.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.537919 2 F py 13 0.439366 2 F py - 20 -0.318062 3 H s 6 0.312906 1 C s - 18 0.228885 2 F pz 9 0.187659 1 C pz - 14 0.187429 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.462664D-01 - MO Center= -2.1D-02, -3.9D-03, -6.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.782423 1 C py 36 0.605030 6 Cl py - 6 -0.571040 1 C s 34 0.365618 6 Cl s - 4 0.329807 1 C py 9 -0.279566 1 C pz - 32 0.270670 6 Cl py 7 -0.259982 1 C px - 37 -0.238083 6 Cl pz 35 -0.207249 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.074127D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.020242 1 C s 24 -1.396327 5 H s - 22 -1.354035 4 H s 9 -0.653617 1 C pz - 7 -0.385139 1 C px 20 -0.191311 3 H s - 30 0.164215 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.467035D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553199 4 H s 24 -1.512402 5 H s - 7 -1.257691 1 C px 9 0.730218 1 C pz - 3 -0.247404 1 C px 8 -0.165589 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.819845D-01 - MO Center= 9.6D-02, 1.2D+00, 4.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.280136 3 H s 6 -1.065206 1 C s - 9 -1.033653 1 C pz 8 -0.905514 1 C py - 7 -0.471541 1 C px 24 -0.351291 5 H s - 22 -0.342676 4 H s 15 -0.308057 2 F s - 17 0.304473 2 F py 5 -0.183584 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.303647D-01 - MO Center= 5.2D-01, -1.5D+00, 5.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.694907 6 Cl s 34 -1.669998 6 Cl s - 32 -0.443691 6 Cl py 26 -0.384599 6 Cl s - 36 0.307371 6 Cl py 8 -0.196064 1 C py - 33 0.184907 6 Cl pz 6 -0.179690 1 C s - 31 0.160243 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.090646D-01 - MO Center= 3.3D-01, -9.6D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.902672 6 Cl pz 37 -0.801714 6 Cl pz - 32 0.584292 6 Cl py 36 -0.574713 6 Cl py - 31 0.383158 6 Cl px 35 -0.332764 6 Cl px - 9 -0.291557 1 C pz 8 -0.273753 1 C py - 19 0.261633 3 H s 29 -0.261722 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.132764D-01 - MO Center= 3.4D-01, -9.9D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.010697 6 Cl px 35 -0.922209 6 Cl px - 33 -0.526161 6 Cl pz 37 0.483142 6 Cl pz - 7 -0.331957 1 C px 27 -0.292284 6 Cl px - 23 -0.212124 5 H s 21 0.208677 4 H s - 3 0.191215 1 C px 9 0.177740 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.725304D-01 - MO Center= 1.7D-01, -6.3D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.241904 6 Cl py 34 1.200143 6 Cl s - 8 0.916800 1 C py 32 -0.837134 6 Cl py - 30 -0.819642 6 Cl s 37 -0.624453 6 Cl pz - 35 -0.518387 6 Cl px 33 0.453921 6 Cl pz - 31 0.371370 6 Cl px 4 -0.340413 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.469262D-01 - MO Center= -5.4D-02, 3.5D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272554 1 C px 9 -0.677343 1 C pz - 3 -0.654774 1 C px 35 -0.572753 6 Cl px - 23 0.470276 5 H s 21 -0.450446 4 H s - 31 0.396052 6 Cl px 5 0.345693 1 C pz - 37 0.313185 6 Cl pz 33 -0.218846 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.621705D-01 - MO Center= -1.8D-01, 1.5D-01, -2.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.269150 1 C pz 5 -0.666079 1 C pz - 8 0.657104 1 C py 7 0.594292 1 C px - 37 -0.532859 6 Cl pz 19 -0.444209 3 H s - 33 0.363526 6 Cl pz 36 -0.339540 6 Cl py - 3 -0.322819 1 C px 21 0.293732 4 H s - - - center of mass - -------------- - x = 0.42404778 y = 0.58043295 z = 0.85394619 - - moments of inertia (a.u.) - ------------------ - 837.657245259079 39.105302209538 -18.527745719754 - 39.105302209538 84.819283101139 -106.263612323747 - -18.527745719754 -106.263612323747 794.839411727436 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.002496 0.000000 13.178774 - 1 0 1 0 -3.152813 0.000000 20.487334 - 1 0 0 1 -2.496042 0.000000 26.927598 - - 2 2 0 0 -19.686690 0.000000 19.300154 - 2 1 1 0 -1.392969 0.000000 -11.771556 - 2 1 0 1 -1.155888 0.000000 21.216699 - 2 0 2 0 -48.504068 0.000000 384.355279 - 2 0 1 1 -9.154548 0.000000 64.961082 - 2 0 0 2 -23.259135 0.000000 57.852297 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.416078 1.076821 -0.552055 -0.001112 0.035579 0.004117 - 2 F 0.457356 5.534513 2.056324 -0.000574 0.008681 0.000890 - 3 H 0.160230 2.452306 0.777761 -0.003673 -0.025936 -0.013739 - 4 H 0.534234 1.072006 -2.333612 -0.000103 -0.002765 0.004008 - 5 H -2.393365 0.685176 -0.672068 0.003984 -0.003392 0.001983 - 6 Cl 0.779879 -2.352571 0.821231 0.001477 -0.012167 0.002741 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64917919045854 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45164851 0.98015533 -0.63110263 2.000 - 2 0.62102941 5.62005560 2.36259601 1.720 - 3 0.05896205 2.49756082 0.61530117 1.300 - 4 0.49065205 0.95852947 -2.42691656 1.300 - 5 -2.43423205 0.57804114 -0.77284792 1.300 - 6 0.83749358 -2.16609091 0.95055088 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 194 ) 194 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 445 ) 445 - number of -cosmo- surface points = 106 - molecular surface = 91.619 angstrom**2 - molecular volume = 56.503 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 174.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 174.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.806D+04 #integrals = 1.727D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6507289815 2.40D-05 8.58D-06 171.1 - 2 -595.6507294950 3.60D-06 1.70D-06 171.2 - 3 -595.6507296425 1.80D-06 8.28D-07 171.2 - 4 -595.6507296376 4.22D-07 1.86D-07 171.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6507296376 - (electrostatic) solvation energy = 595.6507296376 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650729637635 - One-electron energy = -1003.851997304713 - Two-electron energy = 319.765970351647 - Nuclear repulsion energy = 82.020842993339 - COSMO energy = 6.414454322092 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0752 - 2 -25.8068 - 3 -11.2225 - 4 -10.4676 - 5 -7.9314 - 6 -7.9282 - 7 -7.9281 - 8 -1.2324 - 9 -1.0816 - 10 -0.9139 - 11 -0.6061 - 12 -0.6048 - 13 -0.4820 - 14 -0.4336 - 15 -0.4324 - 16 -0.3432 - 17 -0.3430 - 18 -0.3272 - 19 0.1594 - 20 0.3077 - 21 0.3435 - 22 0.4575 - 23 0.7297 - 24 0.8088 - 25 0.8102 - 26 0.8653 - 27 0.9496 - 28 0.9656 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.232386D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.828530 2 F s 10 -0.253288 2 F s - 11 0.229665 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081594D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.504479 6 Cl s 34 0.408557 6 Cl s - 26 -0.401725 6 Cl s 6 0.321220 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.139429D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.584954 1 C s 34 -0.337020 6 Cl s - 30 -0.291881 6 Cl s 26 0.242028 6 Cl s - 1 -0.184908 1 C s 2 0.184154 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.061187D-01 - MO Center= -2.1D-01, 6.4D-01, -1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.250552 1 C pz 19 0.234300 3 H s - 4 0.230170 1 C py 9 0.218879 1 C pz - 8 0.202156 1 C py 3 0.193767 1 C px - 7 0.163141 1 C px 23 -0.158383 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.048340D-01 - MO Center= -2.4D-01, 3.9D-01, -5.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.302276 1 C px 7 0.242982 1 C px - 5 -0.238724 1 C pz 21 0.235195 4 H s - 9 -0.196408 1 C pz 23 -0.190535 5 H s - 22 0.171105 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.820280D-01 - MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.423573 6 Cl py 36 0.331856 6 Cl py - 8 -0.200938 1 C py 28 -0.199694 6 Cl py - 33 -0.192541 6 Cl pz 4 -0.187502 1 C py - 31 -0.160941 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.336261D-01 - MO Center= 4.0D-01, -9.8D-01, 4.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.425040 6 Cl pz 37 0.390058 6 Cl pz - 32 0.296571 6 Cl py 36 0.271857 6 Cl py - 31 0.263818 6 Cl px 35 0.242624 6 Cl px - 29 -0.197060 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.324094D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.483265 6 Cl px 35 0.444366 6 Cl px - 33 -0.325083 6 Cl pz 37 -0.298505 6 Cl pz - 27 -0.223966 6 Cl px 29 0.150638 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.432163D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634360 2 F px 12 0.502947 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.430203D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.555477 2 F pz 14 0.440166 2 F pz - 17 -0.320279 2 F py 13 -0.254695 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.271928D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.514761 2 F py 13 0.417557 2 F py - 20 -0.332664 3 H s 6 0.300423 1 C s - 18 0.287599 2 F pz 14 0.233742 2 F pz - 8 0.168854 1 C py 9 0.163457 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.594368D-01 - MO Center= 5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.767872 1 C py 6 0.738143 1 C s - 36 -0.644321 6 Cl py 34 -0.447912 6 Cl s - 9 0.350391 1 C pz 37 0.321653 6 Cl pz - 4 -0.300390 1 C py 7 0.296541 1 C px - 32 -0.264044 6 Cl py 35 0.262090 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.076820D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.988259 1 C s 24 -1.385697 5 H s - 22 -1.347523 4 H s 9 -0.677759 1 C pz - 7 -0.397897 1 C px 20 -0.200913 3 H s - 30 0.174698 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.435037D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.534488 4 H s 24 -1.498991 5 H s - 7 -1.253221 1 C px 9 0.722227 1 C pz - 3 -0.246648 1 C px 8 -0.162298 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.575247D-01 - MO Center= 3.2D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.118674 3 H s 6 -0.956731 1 C s - 8 -0.928230 1 C py 9 -0.932838 1 C pz - 7 -0.410803 1 C px 24 -0.346237 5 H s - 22 -0.340097 4 H s 17 0.247488 2 F py - 15 -0.234847 2 F s 4 -0.179425 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.296616D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.692847 6 Cl s 34 -1.700716 6 Cl s - 32 -0.434619 6 Cl py 26 -0.380101 6 Cl s - 36 0.275380 6 Cl py 33 0.221888 6 Cl pz - 8 -0.217840 1 C py 31 0.182548 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.087846D-01 - MO Center= 3.8D-01, -9.5D-01, 4.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.819873 6 Cl pz 37 -0.738649 6 Cl pz - 32 0.673697 6 Cl py 36 -0.651699 6 Cl py - 31 0.476230 6 Cl px 35 -0.425753 6 Cl px - 29 -0.236814 6 Cl pz 19 0.232975 3 H s - 8 -0.227909 1 C py 9 -0.198393 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.101853D-01 - MO Center= 3.6D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972507 6 Cl px 35 -0.896336 6 Cl px - 33 -0.629789 6 Cl pz 37 0.579716 6 Cl pz - 27 -0.280542 6 Cl px 7 -0.263107 1 C px - 21 0.207170 4 H s 23 -0.191007 5 H s - 29 0.181698 6 Cl pz 9 0.170364 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.653004D-01 - MO Center= 2.3D-01, -6.6D-01, 2.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.314961 6 Cl s 36 1.253032 6 Cl py - 8 0.900020 1 C py 30 -0.864693 6 Cl s - 32 -0.816278 6 Cl py 37 -0.734189 6 Cl pz - 35 -0.576284 6 Cl px 33 0.503142 6 Cl pz - 31 0.390812 6 Cl px 9 -0.385711 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.496487D-01 - MO Center= -8.3D-02, 3.5D-01, -8.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270022 1 C px 9 -0.716184 1 C pz - 3 -0.656707 1 C px 35 -0.564756 6 Cl px - 23 0.468568 5 H s 21 -0.465530 4 H s - 5 0.368758 1 C pz 31 0.362985 6 Cl px - 37 0.319139 6 Cl pz 33 -0.206442 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.655709D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.222619 1 C pz 8 0.785076 1 C py - 5 -0.638664 1 C pz 7 0.592558 1 C px - 37 -0.477961 6 Cl pz 19 -0.469487 3 H s - 36 -0.383265 6 Cl py 4 -0.363543 1 C py - 3 -0.314969 1 C px 33 0.297121 6 Cl pz - - - center of mass - -------------- - x = 0.48942238 y = 0.67913359 z = 0.98487582 - - moments of inertia (a.u.) - ------------------ - 833.816527339885 26.167235769953 -26.611250868976 - 26.167235769953 106.416203769982 -125.444938018304 - -26.611250868976 -125.444938018304 775.389169166894 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.49 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.134206 0.000000 15.232146 - 1 0 1 0 -3.616675 0.000000 23.672018 - 1 0 0 1 -2.824508 0.000000 31.051650 - - 2 2 0 0 -19.803682 0.000000 22.788441 - 2 1 1 0 -2.358049 0.000000 -2.873139 - 2 1 0 1 -1.628712 0.000000 29.175557 - 2 0 2 0 -49.205583 0.000000 377.283319 - 2 0 1 1 -11.008852 0.000000 79.550906 - 2 0 0 2 -24.471708 0.000000 74.852594 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.451649 0.980155 -0.631103 -0.003978 0.010707 -0.009483 - 2 F 0.621029 5.620056 2.362596 0.001626 0.010904 0.004744 - 3 H 0.058962 2.497561 0.615301 -0.001958 -0.015096 -0.007349 - 4 H 0.490652 0.958529 -2.426917 0.000459 -0.001805 0.000695 - 5 H -2.434232 0.578041 -0.772848 0.000754 -0.002383 0.000551 - 6 Cl 0.837494 -2.166091 0.950551 0.003097 -0.002327 0.010842 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65072963763521 - neb: reducing timestep= 1.2500000000000002E-002 - neb: sum0a,sum0b,sum0,sum0_old= 2.4984858511895667E-002 2.4987159479655005E-002 2.4987159479655005E-002 2.4984858511895667E-002 8 F 3.9062500000000008E-004 - neb: sum,sum0,sum0_old= 2.4984858511895667E-002 2.4987159479655005E-002 2.4984858511895667E-002 - neb: ||,= 1.5806599416666338E-002 2.4984858511895667E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.28974295 2.21530295 -0.07125920 2.000 - 2 -0.48873358 4.96727362 0.28162016 1.720 - 3 0.73811041 1.82398397 1.57269526 1.300 - 4 0.74073605 1.68008393 -1.75876948 1.300 - 5 -2.10651706 1.27172225 -0.08417813 1.300 - 6 0.52840365 -3.49011529 0.15747234 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 175 ) 175 - 2 ( 24, 361 ) 361 - 3 ( 9, 134 ) 134 - 4 ( 10, 142 ) 142 - 5 ( 14, 135 ) 135 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.271 angstrom**2 - molecular volume = 55.740 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 175.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 175.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.677D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7542938876 2.08D-05 5.47D-06 171.9 - 2 -595.7542941315 4.68D-06 1.61D-06 172.0 - 3 -595.7542939738 1.26D-06 3.69D-07 172.0 - 4 -595.7542939975 1.44D-07 3.81D-08 172.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7542939975 - (electrostatic) solvation energy = 595.7542939975 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.754293997460 - One-electron energy = -1001.653845925086 - Two-electron energy = 318.306270056767 - Nuclear repulsion energy = 81.068976060919 - COSMO energy = 6.524305809939 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9727 - 2 -26.0988 - 3 -11.2221 - 4 -10.3617 - 5 -7.8245 - 6 -7.8245 - 7 -7.8245 - 8 -1.5157 - 9 -0.9485 - 10 -0.9267 - 11 -0.6552 - 12 -0.6419 - 13 -0.6022 - 14 -0.5083 - 15 -0.5081 - 16 -0.3629 - 17 -0.3627 - 18 -0.3595 - 19 0.3004 - 20 0.3284 - 21 0.3639 - 22 0.3811 - 23 0.7403 - 24 0.8681 - 25 0.8701 - 26 0.8763 - 27 0.9491 - 28 0.9589 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.485379D-01 - MO Center= 1.4D-01, -8.5D-01, 5.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.455482 6 Cl s 30 0.452677 6 Cl s - 26 -0.378482 6 Cl s 6 0.321964 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.267460D-01 - MO Center= -2.9D-05, 2.1D-01, 2.7D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.480855 1 C s 34 -0.335165 6 Cl s - 30 -0.319644 6 Cl s 26 0.270419 6 Cl s - 15 -0.221091 2 F s 2 0.175563 1 C s - 1 -0.165910 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.551667D-01 - MO Center= -1.9D-01, 1.8D+00, 7.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.311072 2 F pz 14 0.288343 2 F pz - 5 0.242798 1 C pz 9 0.215160 1 C pz - 16 0.204142 2 F px 12 0.188476 2 F px - 19 0.153489 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.418936D-01 - MO Center= -2.4D-01, 1.9D+00, -6.1D-03, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.352819 2 F px 12 0.326173 2 F px - 7 0.230936 1 C px 3 0.226267 1 C px - 18 -0.209762 2 F pz 14 -0.193890 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.021693D-01 - MO Center= -2.1D-01, 2.2D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.463368 2 F py 13 0.389602 2 F py - 4 -0.256171 1 C py 18 0.186631 2 F pz - 14 0.162482 2 F pz 8 -0.155860 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.083410D-01 - MO Center= -2.8D-01, 1.7D+00, 1.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.428152 2 F px 12 0.361444 2 F px - 3 -0.279112 1 C px 24 0.213922 5 H s - 23 0.196224 5 H s 19 -0.176141 3 H s - 18 0.156250 2 F pz 20 -0.156863 3 H s - - Vector 15 Occ=2.000000D+00 E=-5.080891D-01 - MO Center= -9.0D-02, 1.7D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.413557 2 F pz 14 0.349538 2 F pz - 5 -0.276306 1 C pz 22 0.230908 4 H s - 21 0.211084 4 H s - - Vector 16 Occ=2.000000D+00 E=-3.629350D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580687 6 Cl pz 33 0.549824 6 Cl pz - 29 -0.263165 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.627485D-01 - MO Center= 2.8D-01, -1.8D+00, 8.3D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.579454 6 Cl px 31 0.549026 6 Cl px - 27 -0.262743 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.595242D-01 - MO Center= 2.7D-01, -1.8D+00, 8.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575324 6 Cl py 32 0.552015 6 Cl py - 28 -0.263420 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.003959D-01 - MO Center= -6.4D-02, 1.1D+00, 1.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.564089 1 C s 20 -1.161839 3 H s - 8 -0.944439 1 C py 24 -0.776474 5 H s - 22 -0.770218 4 H s 15 0.357659 2 F s - 4 -0.263795 1 C py 17 -0.251444 2 F py - 7 0.235744 1 C px 9 0.172521 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.283701D-01 - MO Center= -3.0D-01, 9.8D-01, -4.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.554542 1 C s 22 -1.076451 4 H s - 24 -1.005733 5 H s 9 -0.584555 1 C pz - 15 -0.382104 2 F s 17 0.366151 2 F py - 7 -0.337593 1 C px 8 0.219260 1 C py - 13 0.199114 2 F py 30 0.198587 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.639429D-01 - MO Center= -3.8D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.507205 5 H s 22 1.441946 4 H s - 7 -1.193910 1 C px 9 0.660747 1 C pz - 3 -0.280324 1 C px 8 -0.167453 1 C py - 5 0.156151 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.810893D-01 - MO Center= 2.6D-01, 1.0D+00, 6.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.829479 3 H s 9 -1.132686 1 C pz - 6 -0.739650 1 C s 22 -0.580534 4 H s - 7 -0.572793 1 C px 24 -0.539377 5 H s - 8 -0.498998 1 C py 15 0.375496 2 F s - 17 -0.310505 2 F py 5 -0.233147 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.403407D-01 - MO Center= 2.6D-01, -1.7D+00, 7.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742920 6 Cl s 34 -1.603443 6 Cl s - 26 -0.417071 6 Cl s 6 -0.386246 1 C s - 4 -0.272521 1 C py 8 0.183941 1 C py - 20 0.175993 3 H s 32 -0.161766 6 Cl py - 36 0.152625 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.681006D-01 - MO Center= 2.0D-01, -1.5D+00, 8.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.124489 6 Cl pz 37 -1.039112 6 Cl pz - 9 -0.559294 1 C pz 29 -0.326841 6 Cl pz - 31 -0.269999 6 Cl px 21 -0.262867 4 H s - 35 0.250103 6 Cl px 5 0.181065 1 C pz - 22 -0.171414 4 H s 19 0.167104 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.700752D-01 - MO Center= 2.5D-01, -1.5D+00, 5.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.127715 6 Cl px 35 -1.043925 6 Cl px - 7 -0.521819 1 C px 27 -0.327619 6 Cl px - 33 0.275536 6 Cl pz 37 -0.255225 6 Cl pz - 23 -0.248042 5 H s 9 -0.180618 1 C pz - 24 -0.176064 5 H s 19 0.172307 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.763432D-01 - MO Center= 1.7D-01, -1.1D+00, 4.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.032631 6 Cl py 36 -0.920897 6 Cl py - 4 -0.500878 1 C py 8 0.408339 1 C py - 6 -0.328195 1 C s 28 -0.302294 6 Cl py - 20 0.164605 3 H s 31 -0.157856 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.490969D-01 - MO Center= -1.7D-01, 8.3D-01, -1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.189648 1 C pz 7 0.753878 1 C px - 5 -0.619973 1 C pz 19 -0.504756 3 H s - 3 -0.406301 1 C px 33 0.379811 6 Cl pz - 37 -0.378412 6 Cl pz 23 0.286372 5 H s - 21 0.242531 4 H s 31 0.225445 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.589104D-01 - MO Center= -7.2D-02, 9.1D-01, 7.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.116308 1 C px 9 -0.727074 1 C pz - 3 -0.617348 1 C px 21 -0.477809 4 H s - 23 0.451249 5 H s 5 0.400064 1 C pz - 35 -0.347025 6 Cl px 31 0.344400 6 Cl px - 37 0.233451 6 Cl pz 33 -0.232232 6 Cl pz - - - center of mass - -------------- - x = 0.07367678 y = 0.05394536 z = 0.14102594 - - moments of inertia (a.u.) - ------------------ - 967.912846456823 118.676521263846 0.138602142939 - 118.676521263846 27.188805477391 -4.743741811730 - 0.138602142939 -4.743741811730 981.741514075866 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.424837 0.000000 2.218131 - 1 0 1 0 2.230791 0.000000 3.441111 - 1 0 0 1 -0.294004 0.000000 4.513804 - - 2 2 0 0 -20.460967 0.000000 12.930938 - 2 1 1 0 2.739371 0.000000 -57.139599 - 2 1 0 1 0.007045 0.000000 0.335060 - 2 0 2 0 -41.135357 0.000000 466.351925 - 2 0 1 1 0.020319 0.000000 2.106293 - 2 0 0 2 -20.108602 0.000000 6.739541 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.289743 2.215303 -0.071259 0.001411 -0.026783 -0.003586 - 2 F -0.488734 4.967274 0.281620 0.010601 0.020993 0.023102 - 3 H 0.738110 1.823984 1.572695 -0.011703 0.024318 -0.013734 - 4 H 0.740736 1.680084 -1.758769 0.001679 -0.012488 -0.003843 - 5 H -2.106517 1.271722 -0.084178 -0.001323 -0.012334 -0.002212 - 6 Cl 0.528404 -3.490115 0.157472 -0.000665 0.006294 0.000273 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75429399746042 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.32380665 2.07149172 -0.17581124 2.000 - 2 -0.31747306 5.03285048 0.59318539 1.720 - 3 0.65871051 1.88378619 1.46161675 1.300 - 4 0.69311729 1.57449809 -1.88147672 1.300 - 5 -2.17573420 1.17312245 -0.20217935 1.300 - 6 0.58744263 -3.26749749 0.30224613 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 381 ) 381 - 3 ( 8, 118 ) 118 - 4 ( 11, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 90.601 angstrom**2 - molecular volume = 55.920 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 176.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 176.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.703D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7191137904 2.51D-05 6.40D-06 172.7 - 2 -595.7191138564 2.87D-06 1.02D-06 172.8 - 3 -595.7191139185 8.00D-07 3.44D-07 172.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7191139185 - (electrostatic) solvation energy = 595.7191139185 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.719113918533 - One-electron energy = -1001.835063055292 - Two-electron energy = 318.552277861110 - Nuclear repulsion energy = 81.007927957879 - COSMO energy = 6.555743317770 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9741 - 2 -26.0678 - 3 -11.2292 - 4 -10.3631 - 5 -7.8260 - 6 -7.8259 - 7 -7.8258 - 8 -1.4635 - 9 -0.9557 - 10 -0.9262 - 11 -0.6455 - 12 -0.6121 - 13 -0.5500 - 14 -0.5126 - 15 -0.5005 - 16 -0.3643 - 17 -0.3640 - 18 -0.3591 - 19 0.2477 - 20 0.3089 - 21 0.3580 - 22 0.3795 - 23 0.7397 - 24 0.8642 - 25 0.8661 - 26 0.8951 - 27 0.9447 - 28 0.9568 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.463450D+00 - MO Center= -1.7D-01, 2.6D+00, 2.9D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.788182 2 F s 10 -0.248106 2 F s - 11 0.236978 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.557008D-01 - MO Center= 1.2D-01, -5.6D-01, 7.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.422500 6 Cl s 34 0.420005 6 Cl s - 6 0.367151 1 C s 26 -0.352196 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.262077D-01 - MO Center= 5.1D-02, -7.7D-02, 4.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460916 1 C s 34 -0.379436 6 Cl s - 30 -0.358261 6 Cl s 26 0.303874 6 Cl s - 15 -0.174340 2 F s 2 0.168884 1 C s - 1 -0.158637 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.455209D-01 - MO Center= -1.3D-01, 1.5D+00, 5.9D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.291927 1 C pz 9 0.223195 1 C pz - 17 -0.200406 2 F py 19 0.195016 3 H s - 18 0.189773 2 F pz 13 -0.177202 2 F py - 14 0.176214 2 F pz 3 0.150129 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.120649D-01 - MO Center= -2.3D-01, 1.6D+00, -4.8D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.297391 2 F px 12 0.271993 2 F px - 3 0.270616 1 C px 7 0.258796 1 C px - 23 -0.168170 5 H s 21 0.163892 4 H s - 18 -0.161463 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.500000D-01 - MO Center= -1.6D-01, 2.3D+00, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.386238 2 F pz 14 0.331908 2 F pz - 17 0.321455 2 F py 13 0.268417 2 F py - 4 -0.201875 1 C py 8 -0.177346 1 C py - 16 0.163501 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.125667D-01 - MO Center= -2.2D-01, 2.0D+00, 6.1D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.433270 2 F px 12 0.369778 2 F px - 18 -0.251668 2 F pz 3 -0.214202 1 C px - 14 -0.214894 2 F pz 22 -0.186643 4 H s - 24 0.186831 5 H s 23 0.164737 5 H s - 21 -0.162696 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.005046D-01 - MO Center= -9.6D-02, 2.0D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.341715 2 F py 18 -0.299712 2 F pz - 13 0.284102 2 F py 14 -0.257314 2 F pz - 16 -0.232898 2 F px 5 0.212168 1 C pz - 12 -0.198488 2 F px 19 0.197624 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.643291D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.570147 6 Cl pz 33 0.540464 6 Cl pz - 29 -0.258621 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.639910D-01 - MO Center= 3.1D-01, -1.7D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.568848 6 Cl px 31 0.539720 6 Cl px - 27 -0.258202 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.590550D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574233 6 Cl py 32 0.547374 6 Cl py - 28 -0.261374 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.476866D-01 - MO Center= -1.9D-01, 1.4D+00, -4.8D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.729522 1 C py 20 0.505045 3 H s - 17 0.427188 2 F py 15 -0.405065 2 F s - 4 0.370448 1 C py 9 -0.300187 1 C pz - 7 -0.263413 1 C px 13 0.255214 2 F py - 18 0.160652 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.089388D-01 - MO Center= -2.7D-01, 7.2D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.216339 1 C s 24 -1.242693 5 H s - 22 -1.233789 4 H s 20 -0.811492 3 H s - 8 -0.499202 1 C py 9 -0.202521 1 C pz - 1 -0.160783 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.579757D-01 - MO Center= -3.8D-01, 7.4D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.473274 5 H s 22 1.451190 4 H s - 7 -1.192234 1 C px 9 0.636148 1 C pz - 3 -0.279145 1 C px 8 -0.161533 1 C py - 5 0.151696 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.795500D-01 - MO Center= 2.7D-01, 9.7D-01, 5.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.092379 3 H s 9 -1.322333 1 C pz - 22 -0.730332 4 H s 6 -0.673474 1 C s - 7 -0.657166 1 C px 24 -0.607101 5 H s - 8 -0.366021 1 C py 5 -0.241713 1 C pz - 15 0.199009 2 F s 17 -0.195079 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.396581D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746633 6 Cl s 34 -1.600139 6 Cl s - 26 -0.419374 6 Cl s 6 -0.347066 1 C s - 4 -0.243847 1 C py 32 -0.193251 6 Cl py - 36 0.191512 6 Cl py 8 0.180905 1 C py - 20 0.160272 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.642378D-01 - MO Center= 1.9D-01, -1.2D+00, 1.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.028842 6 Cl pz 37 -0.945737 6 Cl pz - 9 -0.642863 1 C pz 31 -0.469406 6 Cl px - 35 0.431051 6 Cl px 29 -0.299427 6 Cl pz - 21 -0.291677 4 H s 5 0.226088 1 C pz - 22 -0.191428 4 H s 7 0.180720 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.660537D-01 - MO Center= 2.4D-01, -1.2D+00, 6.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.009968 6 Cl px 35 -0.930304 6 Cl px - 7 -0.599071 1 C px 33 0.440043 6 Cl pz - 37 -0.405746 6 Cl pz 9 -0.378348 1 C pz - 27 -0.293776 6 Cl px 23 -0.259285 5 H s - 20 0.252186 3 H s 32 0.236904 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.951086D-01 - MO Center= 2.1D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.062990 6 Cl py 36 -0.952071 6 Cl py - 4 -0.412194 1 C py 28 -0.310304 6 Cl py - 8 0.306457 1 C py 6 -0.301789 1 C s - 31 -0.251226 6 Cl px 35 0.228860 6 Cl px - 19 0.169734 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.446637D-01 - MO Center= -1.6D-01, 5.6D-01, -1.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.210504 1 C pz 7 0.715805 1 C px - 5 -0.610146 1 C pz 37 -0.457186 6 Cl pz - 33 0.454351 6 Cl pz 19 -0.447391 3 H s - 3 -0.385033 1 C px 23 0.277804 5 H s - 21 0.254337 4 H s 35 -0.245161 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.567838D-01 - MO Center= -5.9D-02, 7.2D-01, 3.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.071208 1 C px 9 -0.673850 1 C pz - 3 -0.610630 1 C px 21 -0.461200 4 H s - 23 0.441809 5 H s 35 -0.431792 6 Cl px - 31 0.421613 6 Cl px 5 0.377053 1 C pz - 37 0.272837 6 Cl pz 33 -0.267552 6 Cl pz - - - center of mass - -------------- - x = 0.14197097 y = 0.15771722 z = 0.27687970 - - moments of inertia (a.u.) - ------------------ - 922.529804812318 107.292990896961 -0.701568962352 - 107.292990896961 30.265428540271 -14.350529699524 - -0.701568962352 -14.350529699524 931.348713315779 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.562624 0.000000 4.362521 - 1 0 1 0 1.745666 0.000000 6.808554 - 1 0 0 1 -0.641835 0.000000 8.799946 - - 2 2 0 0 -20.354128 0.000000 13.050848 - 2 1 1 0 2.609136 0.000000 -51.255893 - 2 1 0 1 -0.039073 0.000000 1.763665 - 2 0 2 0 -41.190319 0.000000 442.617811 - 2 0 1 1 -0.289994 0.000000 7.448378 - 2 0 0 2 -20.127536 0.000000 10.622429 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.323807 2.071492 -0.175811 0.012015 -0.053282 -0.001815 - 2 F -0.317473 5.032850 0.593185 0.019166 0.042593 0.044515 - 3 H 0.658711 1.883786 1.461617 -0.025806 0.042794 -0.033246 - 4 H 0.693117 1.574498 -1.881477 -0.000147 -0.020954 -0.004995 - 5 H -2.175734 1.173122 -0.202179 -0.003984 -0.021813 -0.004885 - 6 Cl 0.587443 -3.267497 0.302246 -0.001244 0.010663 0.000426 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.71911391853291 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.35548861 1.84175350 -0.27288088 2.000 - 2 -0.16785413 5.15302510 0.88122968 1.720 - 3 0.58006555 2.00249232 1.36271206 1.300 - 4 0.67229115 1.48280276 -1.98544583 1.300 - 5 -2.23552998 1.07949909 -0.29548986 1.300 - 6 0.62877253 -3.09132133 0.40745579 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 176 ) 176 - 2 ( 24, 404 ) 404 - 3 ( 8, 93 ) 93 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 103 - molecular surface = 89.970 angstrom**2 - molecular volume = 55.523 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 176.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 176.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6685182470 2.31D-05 7.12D-06 173.4 - 2 -595.6685181704 2.61D-06 1.07D-06 173.5 - 3 -595.6685180803 8.52D-07 3.23D-07 173.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6685180803 - (electrostatic) solvation energy = 595.6685180803 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.668518080318 - One-electron energy = -1000.744478719109 - Two-electron energy = 318.210702004052 - Nuclear repulsion energy = 80.345022220245 - COSMO energy = 6.520236414494 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9813 - 2 -26.0002 - 3 -11.2432 - 4 -10.3704 - 5 -7.8333 - 6 -7.8329 - 7 -7.8329 - 8 -1.3913 - 9 -0.9698 - 10 -0.9286 - 11 -0.6452 - 12 -0.6066 - 13 -0.4853 - 14 -0.4852 - 15 -0.4574 - 16 -0.3698 - 17 -0.3694 - 18 -0.3586 - 19 0.1689 - 20 0.3051 - 21 0.3537 - 22 0.3800 - 23 0.7405 - 24 0.8514 - 25 0.8550 - 26 0.9178 - 27 0.9422 - 28 0.9467 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.391303D+00 - MO Center= -8.9D-02, 2.7D+00, 4.5D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.802665 2 F s 10 -0.250638 2 F s - 11 0.237545 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.697724D-01 - MO Center= 9.5D-02, -4.1D-01, 5.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.403255 6 Cl s 6 0.395055 1 C s - 34 0.389792 6 Cl s 26 -0.333670 6 Cl s - 2 0.153936 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.286424D-01 - MO Center= 7.4D-02, -2.7D-01, 5.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.444102 1 C s 34 -0.409395 6 Cl s - 30 -0.381631 6 Cl s 26 0.324578 6 Cl s - 2 0.170767 1 C s 1 -0.155189 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.452102D-01 - MO Center= -1.2D-01, 1.2D+00, 3.2D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.331712 1 C pz 19 0.239098 3 H s - 9 0.237244 1 C pz 3 0.183865 1 C px - 17 -0.167454 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.066328D-01 - MO Center= -2.7D-01, 9.5D-01, -2.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.335646 1 C px 7 0.265498 1 C px - 21 0.221308 4 H s 23 -0.219592 5 H s - 5 -0.197077 1 C pz 22 0.159051 4 H s - 24 -0.157405 5 H s 9 -0.155944 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.853014D-01 - MO Center= -9.5D-02, 2.5D+00, 4.2D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.467021 2 F pz 14 0.396232 2 F pz - 16 0.355377 2 F px 12 0.301484 2 F px - 6 -0.155015 1 C s - - Vector 14 Occ=2.000000D+00 E=-4.851737D-01 - MO Center= -1.0D-01, 2.6D+00, 4.0D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.480496 2 F px 12 0.407206 2 F px - 18 -0.361386 2 F pz 14 -0.306332 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.573583D-01 - MO Center= -4.7D-02, 1.9D+00, 3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.491697 2 F py 13 0.408689 2 F py - 8 -0.193300 1 C py 32 0.162192 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.698456D-01 - MO Center= 3.3D-01, -1.6D+00, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.542262 6 Cl pz 33 0.518230 6 Cl pz - 29 -0.247535 6 Cl pz 35 0.203727 6 Cl px - 31 0.194513 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.694039D-01 - MO Center= 3.3D-01, -1.6D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.538419 6 Cl px 31 0.515313 6 Cl px - 27 -0.246039 6 Cl px 37 -0.204223 6 Cl pz - 33 -0.195462 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.585987D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.556077 6 Cl py 32 0.521082 6 Cl py - 28 -0.249217 6 Cl py 17 -0.210121 2 F py - 13 -0.166814 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.688723D-01 - MO Center= -1.9D-01, 1.3D+00, -7.4D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.655976 1 C py 4 0.415773 1 C py - 17 0.346505 2 F py 15 -0.250437 2 F s - 13 0.226744 2 F py 6 0.180727 1 C s - 7 -0.176604 1 C px 18 0.174397 2 F pz - 36 0.163207 6 Cl py 9 -0.155999 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.051002D-01 - MO Center= -3.1D-01, 6.9D-01, -4.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.188079 1 C s 22 -1.279176 4 H s - 24 -1.258078 5 H s 20 -0.679286 3 H s - 8 -0.408045 1 C py 9 -0.276918 1 C pz - 1 -0.155980 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.536947D-01 - MO Center= -4.1D-01, 6.8D-01, -5.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.507160 4 H s 24 -1.507994 5 H s - 7 -1.194664 1 C px 9 0.715631 1 C pz - 3 -0.267515 1 C px 8 -0.162107 1 C py - 5 0.159160 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.799956D-01 - MO Center= 2.6D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.280417 3 H s 9 -1.342726 1 C pz - 7 -0.760177 1 C px 6 -0.751174 1 C s - 24 -0.669408 5 H s 22 -0.622872 4 H s - 8 -0.345321 1 C py 5 -0.217269 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.405166D-01 - MO Center= 3.6D-01, -1.7D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751607 6 Cl s 34 -1.604899 6 Cl s - 26 -0.420010 6 Cl s 6 -0.308309 1 C s - 32 -0.253182 6 Cl py 36 0.245596 6 Cl py - 4 -0.188307 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.513909D-01 - MO Center= 1.2D-01, -9.4D-01, 6.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.026065 6 Cl pz 37 -0.928933 6 Cl pz - 9 -0.855426 1 C pz 5 0.326688 1 C pz - 19 0.306731 3 H s 20 0.304777 3 H s - 29 -0.299592 6 Cl pz 21 -0.240369 4 H s - 7 -0.220384 1 C px 32 0.206275 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.549979D-01 - MO Center= 2.6D-01, -9.9D-01, 1.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.041497 6 Cl px 35 -0.946441 6 Cl px - 7 -0.711502 1 C px 23 -0.308002 5 H s - 27 -0.303790 6 Cl px 3 0.293227 1 C px - 33 -0.228610 6 Cl pz 21 0.215653 4 H s - 24 -0.207779 5 H s 37 0.207698 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 9.178297D-01 - MO Center= 2.4D-01, -1.2D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.077800 6 Cl py 36 -1.006338 6 Cl py - 28 -0.311453 6 Cl py 31 -0.304884 6 Cl px - 35 0.289511 6 Cl px 6 -0.265813 1 C s - 33 -0.264947 6 Cl pz 37 0.253658 6 Cl pz - 4 -0.241591 1 C py 19 0.236764 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.422172D-01 - MO Center= -1.0D-01, 2.5D-01, -2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.049153 1 C pz 7 0.850958 1 C px - 5 -0.523546 1 C pz 37 -0.468656 6 Cl pz - 3 -0.455436 1 C px 33 0.457190 6 Cl pz - 36 -0.379394 6 Cl py 19 -0.364452 3 H s - 32 0.353123 6 Cl py 23 0.349873 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.467317D-01 - MO Center= -6.2D-02, 4.3D-01, 5.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.948852 1 C px 9 -0.829418 1 C pz - 3 -0.523146 1 C px 35 -0.489281 6 Cl px - 31 0.468952 6 Cl px 21 -0.464721 4 H s - 5 0.446952 1 C pz 37 0.410613 6 Cl pz - 33 -0.396921 6 Cl pz 23 0.367113 5 H s - - - center of mass - -------------- - x = 0.19628381 y = 0.23917470 z = 0.38831647 - - moments of inertia (a.u.) - ------------------ - 899.820550081125 95.755379780328 -2.171442432716 - 95.755379780328 36.032019232557 -29.248894138465 - -2.171442432716 -29.248894138465 901.888819878066 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.42 1.46 1.10 1.38 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.686269 0.000000 6.062341 - 1 0 1 0 0.946564 0.000000 9.440078 - 1 0 0 1 -1.033426 0.000000 12.302307 - - 2 2 0 0 -20.082337 0.000000 13.518887 - 2 1 1 0 2.368720 0.000000 -45.011288 - 2 1 0 1 -0.122521 0.000000 3.722364 - 2 0 2 0 -43.198276 0.000000 429.165891 - 2 0 1 1 -1.255590 0.000000 15.906522 - 2 0 0 2 -20.208191 0.000000 16.144513 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.355489 1.841754 -0.272881 0.010019 -0.041305 0.008523 - 2 F -0.167854 5.153025 0.881230 0.019960 0.035241 0.042788 - 3 H 0.580066 2.002492 1.362712 -0.031053 0.033488 -0.045757 - 4 H 0.672291 1.482803 -1.985446 -0.001014 -0.019812 -0.001663 - 5 H -2.235530 1.079499 -0.295490 0.003427 -0.019007 -0.004438 - 6 Cl 0.628773 -3.091321 0.407456 -0.001337 0.011395 0.000546 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.66851808031822 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36353196 1.58268771 -0.34567047 2.000 - 2 -0.02757582 5.27735169 1.15250193 1.720 - 3 0.49059983 2.14782266 1.24990631 1.300 - 4 0.64785658 1.39514756 -2.07315884 1.300 - 5 -2.28369570 0.99407213 -0.37629244 1.300 - 6 0.65860359 -2.92883032 0.49029448 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 178 ) 178 - 2 ( 26, 424 ) 424 - 3 ( 8, 78 ) 78 - 4 ( 12, 152 ) 152 - 5 ( 14, 141 ) 141 - 6 ( 28, 481 ) 481 - number of -cosmo- surface points = 110 - molecular surface = 90.610 angstrom**2 - molecular volume = 55.897 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 177.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 177.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6369595477 3.04D-05 9.93D-06 174.3 - 2 -595.6369594202 4.02D-06 2.16D-06 174.3 - 3 -595.6369595337 1.03D-06 4.54D-07 174.4 - 4 -595.6369595474 1.63D-07 7.18D-08 174.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6369595474 - (electrostatic) solvation energy = 595.6369595474 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.636959547404 - One-electron energy = -1000.602815492792 - Two-electron energy = 318.286360983853 - Nuclear repulsion energy = 80.211851393194 - COSMO energy = 6.467643568341 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0023 - 2 -25.9083 - 3 -11.2521 - 4 -10.3915 - 5 -7.8546 - 6 -7.8537 - 7 -7.8537 - 8 -1.3179 - 9 -0.9930 - 10 -0.9334 - 11 -0.6487 - 12 -0.6213 - 13 -0.4256 - 14 -0.4215 - 15 -0.4150 - 16 -0.3847 - 17 -0.3843 - 18 -0.3535 - 19 0.1245 - 20 0.3012 - 21 0.3499 - 22 0.4016 - 23 0.7386 - 24 0.8318 - 25 0.8382 - 26 0.9239 - 27 0.9401 - 28 0.9443 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.317906D+00 - MO Center= -1.5D-02, 2.8D+00, 6.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814473 2 F s 10 -0.251567 2 F s - 11 0.233370 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.930441D-01 - MO Center= 1.2D-01, -5.5D-01, 7.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.430140 6 Cl s 34 0.400339 6 Cl s - 6 0.377163 1 C s 26 -0.352332 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.334154D-01 - MO Center= 3.5D-02, -1.4D-01, 6.1D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.474570 1 C s 34 -0.391875 6 Cl s - 30 -0.359096 6 Cl s 26 0.305709 6 Cl s - 2 0.186951 1 C s 1 -0.166234 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.486504D-01 - MO Center= -1.1D-01, 1.0D+00, 4.3D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345793 1 C pz 9 0.253717 1 C pz - 19 0.252932 3 H s 3 0.192215 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.212744D-01 - MO Center= -2.8D-01, 7.5D-01, -3.8D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349960 1 C px 7 0.257459 1 C px - 21 0.233528 4 H s 23 -0.229305 5 H s - 5 -0.209477 1 C pz 22 0.162934 4 H s - 24 -0.159856 5 H s 9 -0.154405 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.256076D-01 - MO Center= 9.8D-02, 8.5D-01, 3.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.333239 6 Cl py 18 0.313301 2 F pz - 36 0.305515 6 Cl py 14 0.257974 2 F pz - 17 0.228331 2 F py 8 -0.218981 1 C py - 13 0.187669 2 F py 28 -0.158154 6 Cl py - 16 0.150160 2 F px - - Vector 14 Occ=2.000000D+00 E=-4.215202D-01 - MO Center= -1.7D-02, 2.8D+00, 6.0D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536371 2 F px 12 0.439992 2 F px - 18 -0.320432 2 F pz 14 -0.262769 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.149839D-01 - MO Center= 1.2D-02, 2.3D+00, 5.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.380197 2 F pz 17 -0.342239 2 F py - 14 0.312961 2 F pz 13 -0.284014 2 F py - 16 0.281298 2 F px 12 0.231948 2 F px - 20 0.185645 3 H s 6 -0.178377 1 C s - 36 -0.161876 6 Cl py 32 -0.154854 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.846676D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.527283 6 Cl pz 33 0.517414 6 Cl pz - 29 -0.245715 6 Cl pz 35 0.208239 6 Cl px - 31 0.203787 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.842936D-01 - MO Center= 3.4D-01, -1.5D+00, 2.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.525495 6 Cl px 31 0.516839 6 Cl px - 27 -0.245285 6 Cl px 37 -0.214367 6 Cl pz - 33 -0.210945 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.534653D-01 - MO Center= 1.7D-01, 6.0D-01, 4.3D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.432925 6 Cl py 17 0.413368 2 F py - 32 -0.389646 6 Cl py 13 0.330617 2 F py - 28 0.186685 6 Cl py 18 0.167541 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.245310D-01 - MO Center= -1.5D-01, 8.7D-01, -9.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.688721 1 C py 4 0.430685 1 C py - 36 0.276124 6 Cl py 17 0.226576 2 F py - 32 0.181704 6 Cl py 7 -0.160765 1 C px - 13 0.153954 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.011573D-01 - MO Center= -3.9D-01, 6.3D-01, -5.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.143823 1 C s 22 -1.330044 4 H s - 24 -1.318731 5 H s 20 -0.452805 3 H s - 9 -0.419396 1 C pz 8 -0.252018 1 C py - 7 -0.201428 1 C px 1 -0.154582 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.499469D-01 - MO Center= -4.3D-01, 6.3D-01, -6.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.547350 4 H s 24 -1.550139 5 H s - 7 -1.235898 1 C px 9 0.728723 1 C pz - 3 -0.262817 1 C px 8 -0.165827 1 C py - 5 0.154721 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.016059D-01 - MO Center= 2.7D-01, 1.1D+00, 6.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.404102 3 H s 9 -1.321622 1 C pz - 6 -0.938445 1 C s 7 -0.723567 1 C px - 24 -0.572362 5 H s 22 -0.534098 4 H s - 8 -0.470342 1 C py 5 -0.201809 1 C pz - 15 -0.175113 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.385591D-01 - MO Center= 4.1D-01, -1.8D+00, 3.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743551 6 Cl s 34 -1.612212 6 Cl s - 26 -0.414189 6 Cl s 32 -0.322256 6 Cl py - 36 0.292564 6 Cl py 6 -0.257662 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.317908D-01 - MO Center= 1.4D-01, -8.8D-01, 8.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.946401 6 Cl pz 37 -0.840255 6 Cl pz - 9 -0.778049 1 C pz 31 0.331098 6 Cl px - 5 0.326048 1 C pz 19 0.326069 3 H s - 7 -0.298282 1 C px 32 0.293050 6 Cl py - 35 -0.293753 6 Cl px 29 -0.277072 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.381996D-01 - MO Center= 2.5D-01, -9.0D-01, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.973968 6 Cl px 35 -0.872494 6 Cl px - 7 -0.682284 1 C px 33 -0.394141 6 Cl pz - 37 0.354102 6 Cl pz 3 0.299760 1 C px - 23 -0.295371 5 H s 27 -0.284548 6 Cl px - 21 0.259349 4 H s 9 0.253061 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.239499D-01 - MO Center= 1.9D-01, -1.0D+00, 1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.158476 6 Cl py 32 1.107836 6 Cl py - 34 -0.492748 6 Cl s 30 0.451670 6 Cl s - 28 -0.313884 6 Cl py 8 -0.302477 1 C py - 21 0.298054 4 H s 23 0.286077 5 H s - 35 0.261152 6 Cl px 31 -0.253293 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.400832D-01 - MO Center= 5.2D-02, 2.7D-01, 7.3D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.250080 1 C px 35 -0.663608 6 Cl px - 3 -0.653474 1 C px 31 0.611648 6 Cl px - 23 0.452116 5 H s 9 -0.374763 1 C pz - 21 -0.349952 4 H s 37 0.209324 6 Cl pz - 8 0.201316 1 C py 5 0.199739 1 C pz - - Vector 28 Occ=0.000000D+00 E= 9.443287D-01 - MO Center= -1.5D-01, 7.4D-02, -1.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.309135 1 C pz 37 -0.700238 6 Cl pz - 5 -0.670011 1 C pz 33 0.653388 6 Cl pz - 19 -0.405816 3 H s 7 0.403727 1 C px - 21 0.292155 4 H s 20 -0.242643 3 H s - 3 -0.228554 1 C px 35 -0.219818 6 Cl px - - - center of mass - -------------- - x = 0.24626686 y = 0.31030559 z = 0.48823591 - - moments of inertia (a.u.) - ------------------ - 884.778791025031 82.708985535308 -4.031189719144 - 82.708985535308 43.183896935465 -47.732657719442 - -4.031189719144 -47.732657719442 878.606692194137 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.782466 0.000000 7.621648 - 1 0 1 0 -0.325162 0.000000 11.739218 - 1 0 0 1 -1.488128 0.000000 15.433956 - - 2 2 0 0 -19.765044 0.000000 14.049347 - 2 1 1 0 1.725347 0.000000 -37.866421 - 2 1 0 1 -0.240260 0.000000 6.086840 - 2 0 2 0 -46.325232 0.000000 419.057928 - 2 0 1 1 -3.185490 0.000000 26.463225 - 2 0 0 2 -20.534490 0.000000 22.759732 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.363532 1.582688 -0.345670 0.007698 0.011215 0.017167 - 2 F -0.027576 5.277352 1.152502 0.010884 0.012706 0.022234 - 3 H 0.490600 2.147823 1.249906 -0.025475 0.000980 -0.044243 - 4 H 0.647857 1.395148 -2.073159 -0.001884 -0.014168 0.004648 - 5 H -2.283696 0.994072 -0.376292 0.008601 -0.013216 -0.001461 - 6 Cl 0.658604 -2.928830 0.490294 0.000177 0.002483 0.001655 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.63695954740353 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.36657863 1.35095193 -0.40335535 2.000 - 2 0.12116611 5.37351847 1.43224626 1.720 - 3 0.38505047 2.28514513 1.10806214 1.300 - 4 0.61660598 1.29965929 -2.15436608 1.300 - 5 -2.32222320 0.90379889 -0.46246631 1.300 - 6 0.68823578 -2.74482228 0.57746031 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 26, 444 ) 444 - 3 ( 7, 47 ) 47 - 4 ( 13, 155 ) 155 - 5 ( 14, 148 ) 148 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 109 - molecular surface = 90.502 angstrom**2 - molecular volume = 55.871 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 178.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 178.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6347979883 3.55D-05 1.28D-05 175.1 - 2 -595.6347983005 2.82D-06 1.22D-06 175.2 - 3 -595.6347981233 9.59D-07 4.05D-07 175.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6347981233 - (electrostatic) solvation energy = 595.6347981233 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634798123286 - One-electron energy = -1001.801705356404 - Two-electron energy = 318.907685507363 - Nuclear repulsion energy = 80.837375526060 - COSMO energy = 6.421846199695 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0320 - 2 -25.8455 - 3 -11.2409 - 4 -10.4216 - 5 -7.8849 - 6 -7.8832 - 7 -7.8832 - 8 -1.2701 - 9 -1.0206 - 10 -0.9298 - 11 -0.6344 - 12 -0.6185 - 13 -0.4306 - 14 -0.4061 - 15 -0.4048 - 16 -0.3752 - 17 -0.3705 - 18 -0.3412 - 19 0.1200 - 20 0.3030 - 21 0.3495 - 22 0.4428 - 23 0.7344 - 24 0.8167 - 25 0.8243 - 26 0.9064 - 27 0.9426 - 28 0.9525 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.270093D+00 - MO Center= 6.4D-02, 2.8D+00, 7.5D-01, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820283 2 F s 10 -0.251929 2 F s - 11 0.230168 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.020606D+00 - MO Center= 1.9D-01, -7.9D-01, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.478547 6 Cl s 34 0.429472 6 Cl s - 26 -0.388313 6 Cl s 6 0.329677 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.297939D-01 - MO Center= -4.0D-02, 1.1D-01, -7.6D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535481 1 C s 34 -0.344682 6 Cl s - 30 -0.307215 6 Cl s 26 0.260947 6 Cl s - 2 0.199270 1 C s 1 -0.182067 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.344023D-01 - MO Center= -1.1D-01, 9.1D-01, -2.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.338667 1 C pz 9 0.263215 1 C pz - 19 0.250414 3 H s 3 0.178425 1 C px - 4 0.153019 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.184941D-01 - MO Center= -2.9D-01, 6.3D-01, -4.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349096 1 C px 7 0.259271 1 C px - 21 0.231331 4 H s 23 -0.229288 5 H s - 5 -0.203904 1 C pz 22 0.164204 4 H s - 24 -0.160481 5 H s 9 -0.151379 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.305774D-01 - MO Center= 2.3D-01, -6.2D-01, 2.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.466340 6 Cl py 36 0.434824 6 Cl py - 28 -0.221873 6 Cl py 8 -0.177428 1 C py - 17 0.160192 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.061203D-01 - MO Center= 3.6D-01, -1.4D+00, 3.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.498240 6 Cl pz 37 0.487078 6 Cl pz - 31 0.257445 6 Cl px 35 0.251768 6 Cl px - 29 -0.234600 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.048205D-01 - MO Center= 3.5D-01, -1.4D+00, 3.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.502002 6 Cl px 35 0.490714 6 Cl px - 33 -0.271060 6 Cl pz 37 -0.264928 6 Cl pz - 27 -0.236177 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.752206D-01 - MO Center= 6.3D-02, 2.8D+00, 7.5D-01, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548920 2 F px 12 0.439895 2 F px - 18 -0.318269 2 F pz 14 -0.255055 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.705359D-01 - MO Center= 7.0D-02, 2.7D+00, 7.4D-01, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.496888 2 F pz 14 0.396677 2 F pz - 16 0.316438 2 F px 12 0.254083 2 F px - 20 0.233264 3 H s 17 -0.196303 2 F py - 6 -0.178990 1 C s 13 -0.166771 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.412405D-01 - MO Center= 1.0D-01, 2.1D+00, 6.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.534616 2 F py 13 0.429678 2 F py - 36 -0.250915 6 Cl py 6 0.219298 1 C s - 32 -0.214891 6 Cl py 18 0.198580 2 F pz - 9 0.156968 1 C pz 14 0.156665 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.199923D-01 - MO Center= -9.8D-02, 4.2D-01, -1.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.743359 1 C py 36 0.415778 6 Cl py - 4 0.406034 1 C py 32 0.236105 6 Cl py - 6 -0.189865 1 C s 7 -0.180956 1 C px - 34 0.167728 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.030359D-01 - MO Center= -4.1D-01, 5.8D-01, -6.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.099456 1 C s 22 -1.382070 4 H s - 24 -1.330162 5 H s 9 -0.546369 1 C pz - 20 -0.313303 3 H s 7 -0.269383 1 C px - 1 -0.150894 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.494864D-01 - MO Center= -4.8D-01, 5.8D-01, -6.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.577484 5 H s 22 1.535062 4 H s - 7 -1.261500 1 C px 9 0.724923 1 C pz - 3 -0.256817 1 C px 8 -0.168349 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.428400D-01 - MO Center= 2.4D-01, 1.2D+00, 6.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.458985 3 H s 9 -1.247082 1 C pz - 6 -1.087209 1 C s 8 -0.680135 1 C py - 7 -0.643981 1 C px 24 -0.471811 5 H s - 22 -0.442360 4 H s 15 -0.304080 2 F s - 17 0.270484 2 F py 5 -0.192982 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.344140D-01 - MO Center= 4.5D-01, -1.7D+00, 3.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724483 6 Cl s 34 -1.626153 6 Cl s - 26 -0.402874 6 Cl s 32 -0.392647 6 Cl py - 36 0.324362 6 Cl py 6 -0.219271 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.167488D-01 - MO Center= 2.2D-01, -9.4D-01, 1.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.932217 6 Cl pz 37 -0.821050 6 Cl pz - 9 -0.578342 1 C pz 32 0.384444 6 Cl py - 31 0.380681 6 Cl px 36 -0.361200 6 Cl py - 35 -0.331989 6 Cl px 19 0.310102 3 H s - 5 0.279851 1 C pz 8 -0.274364 1 C py - - Vector 25 Occ=0.000000D+00 E= 8.242828D-01 - MO Center= 2.7D-01, -9.7D-01, 2.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.979839 6 Cl px 35 -0.877343 6 Cl px - 7 -0.545209 1 C px 33 -0.465134 6 Cl pz - 37 0.418853 6 Cl pz 27 -0.285514 6 Cl px - 3 0.260326 1 C px 23 -0.258857 5 H s - 9 0.255147 1 C pz 21 0.246627 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.064456D-01 - MO Center= 1.4D-01, -7.1D-01, 6.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.215764 6 Cl py 32 -1.000879 6 Cl py - 34 0.806483 6 Cl s 30 -0.645203 6 Cl s - 8 0.635122 1 C py 35 -0.346559 6 Cl px - 9 -0.295162 1 C pz 31 0.294977 6 Cl px - 21 -0.290278 4 H s 37 -0.291537 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.426241D-01 - MO Center= 1.2D-02, 2.9D-01, 2.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.248317 1 C px 3 -0.635213 1 C px - 35 -0.615288 6 Cl px 9 -0.590000 1 C pz - 31 0.515917 6 Cl px 23 0.450573 5 H s - 21 -0.404735 4 H s 37 0.305333 6 Cl pz - 5 0.301083 1 C pz 33 -0.257780 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.524555D-01 - MO Center= -1.3D-01, 6.7D-02, -1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.274420 1 C pz 37 -0.665088 6 Cl pz - 5 -0.661656 1 C pz 7 0.564090 1 C px - 33 0.562875 6 Cl pz 8 0.433127 1 C py - 19 -0.430942 3 H s 3 -0.314189 1 C px - 35 -0.305802 6 Cl px 20 -0.261628 3 H s - - - center of mass - -------------- - x = 0.29915517 y = 0.38903961 z = 0.59490127 - - moments of inertia (a.u.) - ------------------ - 865.576745514740 68.082429127496 -6.864379367084 - 68.082429127496 52.547680176767 -67.591594865959 - -6.864379367084 -67.591594865959 849.525861401240 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.65 0.46 0.19 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.71 0.48 0.23 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.840377 0.000000 9.270465 - 1 0 1 0 -1.649195 0.000000 14.294002 - 1 0 0 1 -1.867993 0.000000 18.778139 - - 2 2 0 0 -19.593138 0.000000 14.911962 - 2 1 1 0 0.681341 0.000000 -29.643578 - 2 1 0 1 -0.438187 0.000000 9.377531 - 2 0 2 0 -47.955661 0.000000 406.629427 - 2 0 1 1 -5.398555 0.000000 38.365057 - 2 0 0 2 -21.241335 0.000000 31.189934 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.366579 1.350952 -0.403355 -0.007164 0.054552 -0.009780 - 2 F 0.121166 5.373518 1.432246 0.001549 0.003140 0.004418 - 3 H 0.385050 2.285145 1.108062 -0.014828 -0.025475 -0.032799 - 4 H 0.616606 1.299659 -2.154366 -0.001012 -0.007659 0.006178 - 5 H -2.322223 0.903799 -0.462466 0.019228 -0.013443 0.029253 - 6 Cl 0.688236 -2.744822 0.577460 0.002227 -0.011115 0.002729 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63479812328569 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.38328753 1.18265936 -0.46729909 2.000 - 2 0.28887275 5.45541321 1.74268543 1.720 - 3 0.27138599 2.38635308 0.94374472 1.300 - 4 0.57616807 1.18726703 -2.24215596 1.300 - 5 -2.36093870 0.80045118 -0.56913210 1.300 - 6 0.73005592 -2.54389244 0.68973796 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 177 ) 177 - 2 ( 28, 464 ) 464 - 3 ( 5, 25 ) 25 - 4 ( 14, 158 ) 158 - 5 ( 14, 152 ) 152 - 6 ( 27, 461 ) 461 - number of -cosmo- surface points = 110 - molecular surface = 90.011 angstrom**2 - molecular volume = 55.532 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 179.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 179.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.881D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6424620439 3.87D-05 1.56D-05 176.0 - 2 -595.6424619042 1.98D-06 8.40D-07 176.0 - 3 -595.6424618230 7.62D-07 4.40D-07 176.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6424618230 - (electrostatic) solvation energy = 595.6424618230 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.642461822997 - One-electron energy = -1003.193326255447 - Two-electron energy = 319.546674148984 - Nuclear repulsion energy = 81.594638152221 - COSMO energy = 6.409552131245 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8213 - 3 -11.2270 - 4 -10.4454 - 5 -7.9089 - 6 -7.9065 - 7 -7.9065 - 8 -1.2489 - 9 -1.0469 - 10 -0.9216 - 11 -0.6179 - 12 -0.6089 - 13 -0.4504 - 14 -0.4217 - 15 -0.4199 - 16 -0.3562 - 17 -0.3543 - 18 -0.3329 - 19 0.1331 - 20 0.3055 - 21 0.3479 - 22 0.4807 - 23 0.7315 - 24 0.8104 - 25 0.8168 - 26 0.8845 - 27 0.9467 - 28 0.9595 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.248933D+00 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.822436 2 F s 10 -0.252342 2 F s - 11 0.229651 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.046868D+00 - MO Center= 2.2D-01, -8.2D-01, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.498834 6 Cl s 34 0.430530 6 Cl s - 26 -0.401409 6 Cl s 6 0.313979 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.216475D-01 - MO Center= -8.0D-02, 1.7D-01, -1.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.570167 1 C s 34 -0.328116 6 Cl s - 30 -0.287469 6 Cl s 26 0.242037 6 Cl s - 2 0.194930 1 C s 1 -0.186636 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.178855D-01 - MO Center= -1.4D-01, 8.2D-01, -4.4D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.309337 1 C pz 9 0.256657 1 C pz - 19 0.244611 3 H s 4 0.187365 1 C py - 3 0.180934 1 C px 8 0.150809 1 C py - - Vector 12 Occ=2.000000D+00 E=-6.088521D-01 - MO Center= -2.8D-01, 5.3D-01, -4.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.331550 1 C px 7 0.253383 1 C px - 21 0.233241 4 H s 23 -0.217333 5 H s - 5 -0.215261 1 C pz 22 0.170776 4 H s - 9 -0.166428 1 C pz 24 -0.160496 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.504367D-01 - MO Center= 2.5D-01, -7.9D-01, 2.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.473862 6 Cl py 36 0.418309 6 Cl py - 28 -0.224772 6 Cl py 8 -0.184265 1 C py - 4 -0.155932 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.216693D-01 - MO Center= 3.7D-01, -1.2D+00, 3.7D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.487563 6 Cl pz 37 0.460843 6 Cl pz - 31 0.267971 6 Cl px 35 0.253477 6 Cl px - 29 -0.227894 6 Cl pz 32 0.156612 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.198540D-01 - MO Center= 3.6D-01, -1.3D+00, 3.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.499243 6 Cl px 35 0.472332 6 Cl px - 33 -0.292348 6 Cl pz 37 -0.276402 6 Cl pz - 27 -0.233122 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.561576D-01 - MO Center= 1.5D-01, 2.9D+00, 9.2D-01, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.563900 2 F px 12 0.448435 2 F px - 18 -0.300687 2 F pz 14 -0.239292 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.543214D-01 - MO Center= 1.5D-01, 2.8D+00, 9.2D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.530076 2 F pz 14 0.419033 2 F pz - 16 0.305838 2 F px 12 0.242777 2 F px - 17 -0.180393 2 F py 13 -0.150923 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.328800D-01 - MO Center= 1.5D-01, 2.5D+00, 8.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.552851 2 F py 13 0.449873 2 F py - 6 0.296047 1 C s 20 -0.264447 3 H s - 9 0.194423 1 C pz 18 0.189115 2 F pz - 14 0.152930 2 F pz 36 -0.150203 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.330791D-01 - MO Center= -5.0D-02, 1.3D-01, -8.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.780256 1 C py 36 0.536455 6 Cl py - 6 -0.402759 1 C s 4 0.364763 1 C py - 34 0.275754 6 Cl s 32 0.265475 6 Cl py - 7 -0.215493 1 C px 9 -0.202347 1 C pz - 37 -0.162527 6 Cl pz 35 -0.156943 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.054565D-01 - MO Center= -4.8D-01, 5.2D-01, -7.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.043813 1 C s 24 -1.384494 5 H s - 22 -1.357342 4 H s 9 -0.619792 1 C pz - 7 -0.357678 1 C px 20 -0.218989 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.479392D-01 - MO Center= -4.5D-01, 5.2D-01, -7.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.551236 4 H s 24 -1.525072 5 H s - 7 -1.255644 1 C px 9 0.728712 1 C pz - 3 -0.251321 1 C px 8 -0.162818 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.807424D-01 - MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.420915 3 H s 6 -1.140664 1 C s - 9 -1.140155 1 C pz 8 -0.846485 1 C py - 7 -0.550756 1 C px 24 -0.385168 5 H s - 22 -0.364334 4 H s 15 -0.348249 2 F s - 17 0.327025 2 F py 5 -0.187418 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.315390D-01 - MO Center= 4.9D-01, -1.7D+00, 4.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705622 6 Cl s 34 -1.647791 6 Cl s - 32 -0.434830 6 Cl py 26 -0.391673 6 Cl s - 36 0.325661 6 Cl py 6 -0.198922 1 C s - 8 -0.158699 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.104483D-01 - MO Center= 2.8D-01, -9.7D-01, 2.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.918856 6 Cl pz 37 -0.810964 6 Cl pz - 32 0.490864 6 Cl py 36 -0.481062 6 Cl py - 31 0.400353 6 Cl px 9 -0.395700 1 C pz - 35 -0.346878 6 Cl px 8 -0.287124 1 C py - 19 0.284335 3 H s 29 -0.267437 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.168328D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.997287 6 Cl px 35 -0.902331 6 Cl px - 33 -0.512940 6 Cl pz 37 0.466653 6 Cl pz - 7 -0.405854 1 C px 27 -0.289308 6 Cl px - 23 -0.228792 5 H s 21 0.223272 4 H s - 3 0.216395 1 C px 9 0.209625 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.845461D-01 - MO Center= 1.4D-01, -6.3D-01, 9.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.240009 6 Cl py 34 1.051699 6 Cl s - 32 -0.896573 6 Cl py 8 0.846896 1 C py - 30 -0.761005 6 Cl s 37 -0.486368 6 Cl pz - 35 -0.440585 6 Cl px 33 0.379321 6 Cl pz - 4 -0.338194 1 C py 31 0.337143 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.467129D-01 - MO Center= -2.9D-02, 3.3D-01, -5.7D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.249501 1 C px 9 -0.673069 1 C pz - 3 -0.639557 1 C px 35 -0.582314 6 Cl px - 23 0.458129 5 H s 21 -0.441889 4 H s - 31 0.437559 6 Cl px 5 0.346243 1 C pz - 37 0.321978 6 Cl pz 33 -0.244415 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.595006D-01 - MO Center= -1.5D-01, 1.3D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.268772 1 C pz 5 -0.666961 1 C pz - 7 0.626881 1 C px 37 -0.586164 6 Cl pz - 8 0.545558 1 C py 33 0.441124 6 Cl pz - 19 -0.431234 3 H s 3 -0.342709 1 C px - 35 -0.281695 6 Cl px 21 0.275639 4 H s - - - center of mass - -------------- - x = 0.36081167 y = 0.48249008 z = 0.72093506 - - moments of inertia (a.u.) - ------------------ - 847.634144901796 53.016155761980 -11.686220992632 - 53.016155761980 66.417526959078 -87.759944390468 - -11.686220992632 -87.759944390468 819.278449990142 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.48 1.21 1.48 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.891357 0.000000 11.197696 - 1 0 1 0 -2.572839 0.000000 17.322575 - 1 0 0 1 -2.169714 0.000000 22.738376 - - 2 2 0 0 -19.614967 0.000000 16.672823 - 2 1 1 0 -0.402439 0.000000 -20.666761 - 2 1 0 1 -0.750148 0.000000 14.473639 - 2 0 2 0 -48.195104 0.000000 394.004513 - 2 0 1 1 -7.353819 0.000000 51.553670 - 2 0 0 2 -22.185495 0.000000 42.972166 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.383288 1.182659 -0.467299 0.001740 0.050252 0.014221 - 2 F 0.288873 5.455413 1.742685 -0.001327 0.004605 -0.000577 - 3 H 0.271386 2.386353 0.943745 -0.008138 -0.031847 -0.023321 - 4 H 0.576168 1.187267 -2.242156 0.000146 -0.003886 0.004197 - 5 H -2.360939 0.800451 -0.569132 0.004509 -0.004306 0.002277 - 6 Cl 0.730056 -2.543892 0.689738 0.003071 -0.014819 0.003202 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64246182299655 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.41607859 1.07683442 -0.55205428 2.000 - 2 0.45735657 5.53451725 2.05632632 1.720 - 3 0.16022790 2.45229652 0.77775477 1.300 - 4 0.53423411 1.07200381 -2.33361088 1.300 - 5 -2.39336319 0.68517362 -0.67206826 1.300 - 6 0.77987972 -2.35257419 0.82123328 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 183 ) 183 - 2 ( 28, 481 ) 481 - 3 ( 3, 5 ) 5 - 4 ( 14, 161 ) 161 - 5 ( 14, 153 ) 153 - 6 ( 25, 451 ) 451 - number of -cosmo- surface points = 106 - molecular surface = 90.113 angstrom**2 - molecular volume = 55.618 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 180.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 180.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.846D+04 #integrals = 1.755D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6491780037 2.73D-05 1.14D-05 176.7 - 2 -595.6491782718 2.86D-06 1.74D-06 176.8 - 3 -595.6491782398 1.87D-06 1.23D-06 176.9 - 4 -595.6491782393 3.41D-07 1.63D-07 176.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6491782393 - (electrostatic) solvation energy = 595.6491782393 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649178239346 - One-electron energy = -1003.793630469139 - Two-electron energy = 319.775867011947 - Nuclear repulsion energy = 81.934735689790 - COSMO energy = 6.433849528056 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0671 - 2 -25.8148 - 3 -11.2223 - 4 -10.4585 - 5 -7.9221 - 6 -7.9193 - 7 -7.9193 - 8 -1.2412 - 9 -1.0658 - 10 -0.9175 - 11 -0.6109 - 12 -0.6064 - 13 -0.4668 - 14 -0.4294 - 15 -0.4275 - 16 -0.3505 - 17 -0.3499 - 18 -0.3316 - 19 0.1463 - 20 0.3074 - 21 0.3467 - 22 0.4820 - 23 0.7304 - 24 0.8091 - 25 0.8133 - 26 0.8725 - 27 0.9469 - 28 0.9622 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.241240D+00 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824776 2 F s 10 -0.252799 2 F s - 11 0.229838 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.065819D+00 - MO Center= 2.4D-01, -7.6D-01, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.502635 6 Cl s 34 0.419851 6 Cl s - 26 -0.402191 6 Cl s 6 0.317838 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.174717D-01 - MO Center= -9.3D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.580478 1 C s 34 -0.331478 6 Cl s - 30 -0.289154 6 Cl s 26 0.241304 6 Cl s - 2 0.188878 1 C s 1 -0.186099 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.108772D-01 - MO Center= -1.5D-01, 7.4D-01, -9.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.293743 1 C pz 9 0.250243 1 C pz - 19 0.241713 3 H s 4 0.211330 1 C py - 8 0.179925 1 C py 3 0.165182 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.064327D-01 - MO Center= -2.8D-01, 4.5D-01, -4.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.328186 1 C px 7 0.257666 1 C px - 21 0.228344 4 H s 23 -0.213644 5 H s - 5 -0.209232 1 C pz 22 0.167042 4 H s - 9 -0.166091 1 C pz 24 -0.157980 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.667715D-01 - MO Center= 2.5D-01, -7.5D-01, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.455197 6 Cl py 36 0.379093 6 Cl py - 28 -0.215239 6 Cl py 8 -0.193424 1 C py - 4 -0.174363 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.293702D-01 - MO Center= 3.9D-01, -1.1D+00, 4.3D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.472035 6 Cl pz 37 0.438032 6 Cl pz - 31 0.252178 6 Cl px 35 0.234290 6 Cl px - 32 0.225284 6 Cl py 29 -0.219633 6 Cl pz - 36 0.209443 6 Cl py - - Vector 15 Occ=2.000000D+00 E=-4.275080D-01 - MO Center= 3.8D-01, -1.2D+00, 3.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501151 6 Cl px 35 0.466099 6 Cl px - 33 -0.293952 6 Cl pz 37 -0.273029 6 Cl pz - 27 -0.233001 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.505257D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.636195 2 F px 12 0.504925 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.499482D-01 - MO Center= 2.4D-01, 2.9D+00, 1.1D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.586490 2 F pz 14 0.464467 2 F pz - 17 -0.251136 2 F py 13 -0.202311 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.315822D-01 - MO Center= 2.2D-01, 2.6D+00, 9.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.537921 2 F py 13 0.439367 2 F py - 20 -0.318067 3 H s 6 0.312907 1 C s - 18 0.228885 2 F pz 9 0.187657 1 C pz - 14 0.187429 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.462639D-01 - MO Center= -2.1D-02, -3.9D-03, -6.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.782421 1 C py 36 0.605023 6 Cl py - 6 -0.571019 1 C s 34 0.365609 6 Cl s - 4 0.329809 1 C py 9 -0.279566 1 C pz - 32 0.270670 6 Cl py 7 -0.259981 1 C px - 37 -0.238079 6 Cl pz 35 -0.207246 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.074124D-01 - MO Center= -5.0D-01, 4.5D-01, -7.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.020243 1 C s 24 -1.396326 5 H s - 22 -1.354037 4 H s 9 -0.653616 1 C pz - 7 -0.385136 1 C px 20 -0.191307 3 H s - 30 0.164215 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.467030D-01 - MO Center= -4.6D-01, 4.6D-01, -7.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553196 4 H s 24 -1.512400 5 H s - 7 -1.257688 1 C px 9 0.730215 1 C pz - 3 -0.247405 1 C px 8 -0.165589 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.819877D-01 - MO Center= 9.6D-02, 1.2D+00, 4.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.280180 3 H s 6 -1.065242 1 C s - 9 -1.033672 1 C pz 8 -0.905524 1 C py - 7 -0.471549 1 C px 24 -0.351295 5 H s - 22 -0.342682 4 H s 15 -0.308056 2 F s - 17 0.304472 2 F py 5 -0.183583 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.303640D-01 - MO Center= 5.2D-01, -1.5D+00, 5.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.694906 6 Cl s 34 -1.669993 6 Cl s - 32 -0.443688 6 Cl py 26 -0.384600 6 Cl s - 36 0.307372 6 Cl py 8 -0.196063 1 C py - 33 0.184910 6 Cl pz 6 -0.179699 1 C s - 31 0.160246 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.090639D-01 - MO Center= 3.3D-01, -9.6D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.902675 6 Cl pz 37 -0.801714 6 Cl pz - 32 0.584291 6 Cl py 36 -0.574711 6 Cl py - 31 0.383138 6 Cl px 35 -0.332745 6 Cl px - 9 -0.291580 1 C pz 8 -0.273772 1 C py - 19 0.261640 3 H s 29 -0.261723 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.132759D-01 - MO Center= 3.4D-01, -9.9D-01, 3.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.010703 6 Cl px 35 -0.922213 6 Cl px - 33 -0.526147 6 Cl pz 37 0.483130 6 Cl pz - 7 -0.331962 1 C px 27 -0.292285 6 Cl px - 23 -0.212126 5 H s 21 0.208676 4 H s - 3 0.191217 1 C px 9 0.177738 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.725306D-01 - MO Center= 1.7D-01, -6.3D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.241886 6 Cl py 34 1.200129 6 Cl s - 8 0.916809 1 C py 32 -0.837124 6 Cl py - 30 -0.819636 6 Cl s 37 -0.624461 6 Cl pz - 35 -0.518391 6 Cl px 33 0.453930 6 Cl pz - 31 0.371375 6 Cl px 4 -0.340421 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.469249D-01 - MO Center= -5.4D-02, 3.5D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272542 1 C px 9 -0.677354 1 C pz - 3 -0.654770 1 C px 35 -0.572748 6 Cl px - 23 0.470272 5 H s 21 -0.450448 4 H s - 31 0.396051 6 Cl px 5 0.345700 1 C pz - 37 0.313191 6 Cl pz 33 -0.218852 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.621674D-01 - MO Center= -1.8D-01, 1.5D-01, -2.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.269149 1 C pz 5 -0.666066 1 C pz - 8 0.657106 1 C py 7 0.594311 1 C px - 37 -0.532848 6 Cl pz 19 -0.444213 3 H s - 33 0.363522 6 Cl pz 36 -0.339580 6 Cl py - 3 -0.322821 1 C px 21 0.293721 4 H s - - - center of mass - -------------- - x = 0.42404833 y = 0.58043432 z = 0.85394789 - - moments of inertia (a.u.) - ------------------ - 837.658886371124 39.105491613455 -18.527788889006 - 39.105491613455 84.819371177860 -106.263508728025 - -18.527788889006 -106.263508728025 794.841024051315 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.002508 0.000000 13.178792 - 1 0 1 0 -3.152803 0.000000 20.487375 - 1 0 0 1 -2.496062 0.000000 26.927653 - - 2 2 0 0 -19.686687 0.000000 19.300181 - 2 1 1 0 -1.392968 0.000000 -11.771621 - 2 1 0 1 -1.155893 0.000000 21.216758 - 2 0 2 0 -48.504185 0.000000 384.356068 - 2 0 1 1 -9.154579 0.000000 64.961090 - 2 0 0 2 -23.259142 0.000000 57.852413 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.416079 1.076834 -0.552054 -0.001109 0.035586 0.004123 - 2 F 0.457357 5.534517 2.056326 -0.000574 0.008681 0.000890 - 3 H 0.160228 2.452297 0.777755 -0.003676 -0.025942 -0.013744 - 4 H 0.534234 1.072004 -2.333611 -0.000103 -0.002766 0.004008 - 5 H -2.393363 0.685174 -0.672068 0.003984 -0.003393 0.001983 - 6 Cl 0.779880 -2.352574 0.821233 0.001478 -0.012167 0.002741 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.64917823934582 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.45164985 0.98016010 -0.63110586 2.000 - 2 0.62102904 5.62005926 2.36259598 1.720 - 3 0.05896190 2.49755468 0.61529929 1.300 - 4 0.49065248 0.95852945 -2.42691572 1.300 - 5 -2.43423151 0.57804086 -0.77284709 1.300 - 6 0.83749445 -2.16609292 0.95055437 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 23, 194 ) 194 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 14, 164 ) 164 - 5 ( 14, 156 ) 156 - 6 ( 26, 445 ) 445 - number of -cosmo- surface points = 106 - molecular surface = 91.619 angstrom**2 - molecular volume = 56.503 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 180.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 180.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.806D+04 #integrals = 1.727D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6507292530 1.22D-05 4.15D-06 177.5 - 2 -595.6507293359 1.00D-06 5.35D-07 177.6 - 3 -595.6507294661 1.50D-06 7.25D-07 177.7 - 4 -595.6507294494 1.66D-07 8.30D-08 177.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6507294494 - (electrostatic) solvation energy = 595.6507294494 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650729449352 - One-electron energy = -1003.851855564096 - Two-electron energy = 319.765900745985 - Nuclear repulsion energy = 82.020769530756 - COSMO energy = 6.414455838002 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0751 - 2 -25.8068 - 3 -11.2225 - 4 -10.4676 - 5 -7.9314 - 6 -7.9282 - 7 -7.9281 - 8 -1.2324 - 9 -1.0816 - 10 -0.9139 - 11 -0.6061 - 12 -0.6048 - 13 -0.4820 - 14 -0.4336 - 15 -0.4324 - 16 -0.3432 - 17 -0.3430 - 18 -0.3272 - 19 0.1594 - 20 0.3077 - 21 0.3435 - 22 0.4575 - 23 0.7297 - 24 0.8088 - 25 0.8102 - 26 0.8653 - 27 0.9496 - 28 0.9656 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.232385D+00 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.828530 2 F s 10 -0.253288 2 F s - 11 0.229665 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081593D+00 - MO Center= 2.5D-01, -6.9D-01, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.504479 6 Cl s 34 0.408557 6 Cl s - 26 -0.401724 6 Cl s 6 0.321221 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.139440D-01 - MO Center= -1.0D-01, 1.4D-01, -1.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.584952 1 C s 34 -0.337020 6 Cl s - 30 -0.291882 6 Cl s 26 0.242029 6 Cl s - 1 -0.184908 1 C s 2 0.184155 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.061201D-01 - MO Center= -2.1D-01, 6.4D-01, -1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.250584 1 C pz 19 0.234307 3 H s - 4 0.230170 1 C py 9 0.218905 1 C pz - 8 0.202155 1 C py 3 0.193728 1 C px - 7 0.163109 1 C px 23 -0.158358 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.048349D-01 - MO Center= -2.4D-01, 3.9D-01, -5.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.302302 1 C px 7 0.243005 1 C px - 5 -0.238691 1 C pz 21 0.235185 4 H s - 9 -0.196380 1 C pz 23 -0.190556 5 H s - 22 0.171098 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.820271D-01 - MO Center= 2.5D-01, -6.7D-01, 2.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.423574 6 Cl py 36 0.331858 6 Cl py - 8 -0.200937 1 C py 28 -0.199694 6 Cl py - 33 -0.192541 6 Cl pz 4 -0.187502 1 C py - 31 -0.160940 6 Cl px - - Vector 14 Occ=2.000000D+00 E=-4.336259D-01 - MO Center= 4.0D-01, -9.8D-01, 4.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.425012 6 Cl pz 37 0.390033 6 Cl pz - 32 0.296574 6 Cl py 36 0.271860 6 Cl py - 31 0.263860 6 Cl px 35 0.242662 6 Cl px - 29 -0.197047 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.324093D-01 - MO Center= 3.9D-01, -1.0D+00, 4.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.483243 6 Cl px 35 0.444346 6 Cl px - 33 -0.325120 6 Cl pz 37 -0.298538 6 Cl pz - 27 -0.223956 6 Cl px 29 0.150655 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.432162D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634317 2 F px 12 0.502912 2 F px - - Vector 17 Occ=2.000000D+00 E=-3.430200D-01 - MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.555408 2 F pz 14 0.440112 2 F pz - 17 -0.320310 2 F py 13 -0.254720 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.271928D-01 - MO Center= 3.0D-01, 2.8D+00, 1.1D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.514762 2 F py 13 0.417558 2 F py - 20 -0.332665 3 H s 6 0.300423 1 C s - 18 0.287600 2 F pz 14 0.233743 2 F pz - 8 0.168852 1 C py 9 0.163457 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.594353D-01 - MO Center= 5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.767870 1 C py 6 0.738130 1 C s - 36 -0.644316 6 Cl py 34 -0.447905 6 Cl s - 9 0.350391 1 C pz 37 0.321651 6 Cl pz - 4 -0.300391 1 C py 7 0.296541 1 C px - 32 -0.264043 6 Cl py 35 0.262087 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.076821D-01 - MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.988265 1 C s 24 -1.385706 5 H s - 22 -1.347516 4 H s 9 -0.677750 1 C pz - 7 -0.397901 1 C px 20 -0.200915 3 H s - 30 0.174697 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.435039D-01 - MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.534500 4 H s 24 -1.498986 5 H s - 7 -1.253221 1 C px 9 0.722232 1 C pz - 3 -0.246647 1 C px 8 -0.162299 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.575249D-01 - MO Center= 3.2D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.118686 3 H s 6 -0.956739 1 C s - 8 -0.928231 1 C py 9 -0.932846 1 C pz - 7 -0.410806 1 C px 24 -0.346239 5 H s - 22 -0.340102 4 H s 17 0.247487 2 F py - 15 -0.234845 2 F s 4 -0.179424 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.296613D-01 - MO Center= 5.7D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.692845 6 Cl s 34 -1.700709 6 Cl s - 32 -0.434622 6 Cl py 26 -0.380101 6 Cl s - 36 0.275387 6 Cl py 33 0.221887 6 Cl pz - 8 -0.217836 1 C py 31 0.182547 6 Cl px - - Vector 24 Occ=0.000000D+00 E= 8.087846D-01 - MO Center= 3.8D-01, -9.5D-01, 4.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.819768 6 Cl pz 37 -0.738551 6 Cl pz - 32 0.673709 6 Cl py 36 -0.651709 6 Cl py - 31 0.476390 6 Cl px 35 -0.425900 6 Cl px - 29 -0.236784 6 Cl pz 19 0.232975 3 H s - 8 -0.227920 1 C py 9 -0.198374 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.101854D-01 - MO Center= 3.6D-01, -9.5D-01, 4.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972427 6 Cl px 35 -0.896263 6 Cl px - 33 -0.629924 6 Cl pz 37 0.579837 6 Cl pz - 27 -0.280519 6 Cl px 7 -0.263095 1 C px - 21 0.207186 4 H s 23 -0.190990 5 H s - 29 0.181737 6 Cl pz 9 0.170403 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.653008D-01 - MO Center= 2.3D-01, -6.6D-01, 2.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.314957 6 Cl s 36 1.253025 6 Cl py - 8 0.900022 1 C py 30 -0.864693 6 Cl s - 32 -0.816274 6 Cl py 37 -0.734186 6 Cl pz - 35 -0.576283 6 Cl px 33 0.503141 6 Cl pz - 31 0.390813 6 Cl px 9 -0.385710 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.496477D-01 - MO Center= -8.3D-02, 3.5D-01, -8.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270024 1 C px 9 -0.716183 1 C pz - 3 -0.656707 1 C px 35 -0.564758 6 Cl px - 23 0.468567 5 H s 21 -0.465529 4 H s - 5 0.368756 1 C pz 31 0.362989 6 Cl px - 37 0.319141 6 Cl pz 33 -0.206445 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.655688D-01 - MO Center= -1.9D-01, 1.6D-01, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.222618 1 C pz 8 0.785079 1 C py - 5 -0.638659 1 C pz 7 0.592553 1 C px - 37 -0.477962 6 Cl pz 19 -0.469489 3 H s - 36 -0.383273 6 Cl py 4 -0.363546 1 C py - 3 -0.314965 1 C px 33 0.297124 6 Cl pz - - - center of mass - -------------- - x = 0.48942251 y = 0.67913432 z = 0.98487701 - - moments of inertia (a.u.) - ------------------ - 833.817734746577 26.167428017929 -26.611340921998 - 26.167428017929 106.416358334404 -125.444581797094 - -26.611340921998 -125.444581797094 775.390315038590 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.49 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.134214 0.000000 15.232151 - 1 0 1 0 -3.616669 0.000000 23.672039 - 1 0 0 1 -2.824522 0.000000 31.051689 - - 2 2 0 0 -19.803676 0.000000 22.788467 - 2 1 1 0 -2.358046 0.000000 -2.873218 - 2 1 0 1 -1.628716 0.000000 29.175624 - 2 0 2 0 -49.205664 0.000000 377.283862 - 2 0 1 1 -11.008863 0.000000 79.550778 - 2 0 0 2 -24.471706 0.000000 74.852723 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.451650 0.980160 -0.631106 -0.003981 0.010706 -0.009496 - 2 F 0.621029 5.620059 2.362596 0.001626 0.010904 0.004744 - 3 H 0.058962 2.497555 0.615299 -0.001959 -0.015099 -0.007350 - 4 H 0.490652 0.958529 -2.426916 0.000459 -0.001805 0.000696 - 5 H -2.434232 0.578041 -0.772847 0.000755 -0.002383 0.000551 - 6 Cl 0.837494 -2.166093 0.950554 0.003100 -0.002324 0.010856 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65072944935241 - neb: sum0a,sum0b,sum0,sum0_old= 2.4984858511895667E-002 2.4973418536876103E-002 2.4973418536876103E-002 2.4984858511895667E-002 9 T 3.9062500000000008E-004 - neb: imax,Gmax= 92 4.7990210774613677E-002 - - neb: Path Energy # 10 - neb: ---------------------------- - neb: 1 -595.76264714259776 - neb: 2 -595.75429399746042 - neb: 3 -595.71911391853291 - neb: 4 -595.66851808031822 - neb: 5 -595.63695954740353 - neb: 6 -595.63479812328569 - neb: 7 -595.64246182299655 - neb: 8 -595.64917823934582 - neb: 9 -595.65072944935241 - neb: 10 -595.64682363509269 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264714259776 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.75429399746042 -C -0.153325 1.172287 -0.037709 -F -0.258627 2.628567 0.149027 -H 0.390591 0.965210 0.832234 -H 0.391980 0.889062 -0.930700 -H -1.114720 0.672966 -0.044545 -Cl 0.279619 -1.846889 0.083331 - 6 - energy= -595.71911391853291 -C -0.171351 1.096186 -0.093035 -F -0.167999 2.663269 0.313900 -H 0.348574 0.996856 0.773454 -H 0.366782 0.833188 -0.995634 -H -1.151348 0.620789 -0.106989 -Cl 0.310861 -1.729085 0.159942 - 6 - energy= -595.66851808031822 -C -0.188116 0.974614 -0.144402 -F -0.088825 2.726862 0.466326 -H 0.306957 1.059673 0.721116 -H 0.355761 0.784665 -1.050652 -H -1.182991 0.571246 -0.156366 -Cl 0.332732 -1.635856 0.215616 - 6 - energy= -595.63695954740353 -C -0.192373 0.837522 -0.182921 -F -0.014592 2.792653 0.609878 -H 0.259614 1.136578 0.661422 -H 0.342831 0.738280 -1.097068 -H -1.208479 0.526040 -0.199125 -Cl 0.348518 -1.549870 0.259453 - 6 - energy= -595.63479812328569 -C -0.193985 0.714893 -0.213446 -F 0.064118 2.843542 0.757912 -H 0.203760 1.209246 0.586361 -H 0.326294 0.687750 -1.140041 -H -1.228867 0.478270 -0.244727 -Cl 0.364199 -1.452497 0.305579 - 6 - energy= -595.64246182299655 -C -0.202827 0.625836 -0.247284 -F 0.152865 2.886879 0.922189 -H 0.143611 1.262803 0.499408 -H 0.304895 0.628274 -1.186497 -H -1.249354 0.423580 -0.301172 -Cl 0.386329 -1.346169 0.364993 - 6 - energy= -595.64917823934582 -C -0.220179 0.569836 -0.292134 -F 0.242023 2.928739 1.088161 -H 0.084789 1.297699 0.411570 -H 0.282704 0.567280 -1.234893 -H -1.266513 0.362578 -0.355643 -Cl 0.412694 -1.244928 0.434578 - 6 - energy= -595.65072944935241 -C -0.239003 0.518678 -0.333967 -F 0.328634 2.974006 1.250231 -H 0.031201 1.321648 0.325602 -H 0.259642 0.507232 -1.284268 -H -1.288139 0.305886 -0.408973 -Cl 0.443183 -1.146247 0.503012 - 6 - energy= -595.64682363509269 -C -0.260082 0.465317 -0.381633 -F 0.414123 3.040166 1.412717 -H -0.019845 1.332382 0.243257 -H 0.240698 0.451436 -1.331036 -H -1.309431 0.250979 -0.459095 -Cl 0.470054 -1.059075 0.567428 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.125E-01 - trust = 0.100E+00 - kbeads = 0.100E+00 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 10 -595.673692 -595.636960 -595.762647 -595.634798 0.04799 0.01178 0.00000 0.00000 181.8 - ok ok - - it,converged= 10 F -@neb NEB calculation not converged -@neb Try increasing number of steps or...Try increasing the number of beads. - - Task times cpu: 158.4s wall: 161.6s - - - NWChem Input Module - ------------------- - - - nbeads,nbeads_exist= 10 10 - loading geom2=bead_000001:geom - loading geom2=bead_000002:geom - loading geom2=bead_000003:geom - loading geom2=bead_000004:geom - loading geom2=bead_000005:geom - loading geom2=bead_000006:geom - loading geom2=bead_000007:geom - loading geom2=bead_000008:geom - loading geom2=bead_000009:geom - loading geom2=bead_000010:geom -@zts -@zts String method. -@zts Temperature = 0.00000 -@zts Covergence Tolerance = 0.00010 -@zts Step Size = 0.10000 -@zts Maximum Time Steps = 10 -@zts Number of replicas = 10 -@zts Number of histories = 5 -@zts algorithm = 3 (QN Fixed Point - Damped Verlet) -@zts String Interpolator = 1 -@zts First Replica = frozen -@zts Last Replica = frozen -@zts -@zts Step xrms xmax E start E middle E end E max E average Walltime - string: running bead 1 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24560219 2.29984508 0.02157476 2.000 - 2 -0.65984572 4.95359892 -0.01917036 1.720 - 3 0.81191113 1.82279137 1.69184631 1.300 - 4 0.79757737 1.76427562 -1.63882761 1.300 - 5 -2.04331657 1.35250720 0.04541360 1.300 - 6 0.46153251 -3.72476676 -0.00325575 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 177 ) 177 - 2 ( 24, 361 ) 361 - 3 ( 10, 146 ) 146 - 4 ( 10, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 518 ) 518 - number of -cosmo- surface points = 106 - molecular surface = 91.618 angstrom**2 - molecular volume = 56.566 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 181.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 181.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.757D+04 #integrals = 1.606D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7626423643 1.26D-04 3.75D-05 178.4 - 2 -595.7626428125 6.97D-06 2.91D-06 178.5 - 3 -595.7626426200 1.78D-06 5.00D-07 178.5 - 4 -595.7626426524 2.25D-06 9.58D-07 178.6 - 5 -595.7626426403 1.05D-06 4.55D-07 178.7 - 6 -595.7626426344 4.19D-07 1.58D-07 178.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7626426344 - (electrostatic) solvation energy = 595.7626426344 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.762642634414 - One-electron energy = -999.411678462063 - Two-electron energy = 317.096498293226 - Nuclear repulsion energy = 80.043557269373 - COSMO energy = 6.508980265050 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9712 - 2 -26.1130 - 3 -11.2258 - 4 -10.3602 - 5 -7.8230 - 6 -7.8230 - 7 -7.8230 - 8 -1.5411 - 9 -0.9457 - 10 -0.9307 - 11 -0.6632 - 12 -0.6629 - 13 -0.6261 - 14 -0.5101 - 15 -0.5096 - 16 -0.3611 - 17 -0.3611 - 18 -0.3585 - 19 0.2997 - 20 0.3581 - 21 0.3615 - 22 0.3630 - 23 0.7411 - 24 0.8643 - 25 0.8698 - 26 0.8719 - 27 0.9477 - 28 0.9517 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.456538D-01 - MO Center= 7.9D-02, -5.7D-01, 3.0D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.419170 6 Cl s 30 0.415924 6 Cl s - 6 0.370030 1 C s 26 -0.347824 6 Cl s - 15 -0.180918 2 F s - - Vector 10 Occ=2.000000D+00 E=-9.307495D-01 - MO Center= 2.9D-02, -1.3D-01, 4.9D-03, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.436983 1 C s 34 -0.378882 6 Cl s - 30 -0.366860 6 Cl s 26 0.308999 6 Cl s - 15 -0.215816 2 F s 2 0.160345 1 C s - 1 -0.151206 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.631867D-01 - MO Center= -2.8D-01, 1.9D+00, -6.2D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.362128 2 F px 12 0.337129 2 F px - 3 0.226933 1 C px 7 0.224354 1 C px - 18 -0.202969 2 F pz 14 -0.188760 2 F pz - - Vector 12 Occ=2.000000D+00 E=-6.629308D-01 - MO Center= -2.1D-01, 2.0D+00, 6.1D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.367587 2 F pz 14 0.341821 2 F pz - 5 0.228794 1 C pz 9 0.224367 1 C pz - 16 0.200362 2 F px 12 0.186392 2 F px - - Vector 13 Occ=2.000000D+00 E=-6.261301D-01 - MO Center= -2.7D-01, 2.1D+00, -2.1D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.485368 2 F py 13 0.410861 2 F py - 4 -0.273024 1 C py 15 0.154805 2 F s - - Vector 14 Occ=2.000000D+00 E=-5.101037D-01 - MO Center= -1.5D-01, 1.7D+00, -1.5D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.364725 2 F pz 14 0.306687 2 F pz - 5 -0.251500 1 C pz 16 -0.246892 2 F px - 22 0.240867 4 H s 21 0.227885 4 H s - 12 -0.207381 2 F px 3 0.169675 1 C px - - Vector 15 Occ=2.000000D+00 E=-5.095751D-01 - MO Center= -2.6D-01, 1.7D+00, 1.6D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.359647 2 F px 12 0.302104 2 F px - 3 -0.248882 1 C px 18 0.248304 2 F pz - 20 -0.216274 3 H s 14 0.208681 2 F pz - 19 -0.206956 3 H s 24 0.194783 5 H s - 23 0.188312 5 H s 5 -0.172078 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.611348D-01 - MO Center= 2.4D-01, -2.0D+00, -1.5D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.570377 6 Cl pz 33 0.540399 6 Cl pz - 29 -0.258620 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.611135D-01 - MO Center= 2.4D-01, -2.0D+00, -1.9D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.567718 6 Cl px 31 0.537911 6 Cl px - 27 -0.257428 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.584748D-01 - MO Center= 2.4D-01, -1.9D+00, -1.9D-03, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575046 6 Cl py 32 0.552136 6 Cl py - 28 -0.263499 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.997056D-01 - MO Center= -7.9D-02, 9.7D-01, 5.0D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.907434 1 C s 22 -1.063222 4 H s - 20 -1.036273 3 H s 24 -1.027087 5 H s - 8 -0.882244 1 C py 15 0.258250 2 F s - 4 -0.205005 1 C py - - Vector 20 Occ=0.000000D+00 E= 3.580980D-01 - MO Center= 5.0D-02, 1.2D+00, -1.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.272609 1 C s 22 -0.762954 4 H s - 8 0.742266 1 C py 15 -0.652856 2 F s - 17 0.512991 2 F py 20 -0.462847 3 H s - 13 0.249705 2 F py 4 0.243155 1 C py - 30 0.232168 6 Cl s 7 0.223181 1 C px - - Vector 21 Occ=0.000000D+00 E= 3.614947D-01 - MO Center= 3.9D-01, 9.5D-01, 1.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.567619 3 H s 22 -1.422338 4 H s - 9 -1.397753 1 C pz 5 -0.317851 1 C pz - 18 0.168443 2 F pz - - Vector 22 Occ=0.000000D+00 E= 3.629826D-01 - MO Center= -7.4D-01, 7.9D-01, 1.9D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.795099 5 H s 7 1.373682 1 C px - 22 -0.734937 4 H s 20 -0.724359 3 H s - 6 -0.337230 1 C s 3 0.313927 1 C px - 15 0.160788 2 F s 17 -0.153391 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.411008D-01 - MO Center= 2.2D-01, -1.7D+00, 1.3D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751808 6 Cl s 34 -1.614772 6 Cl s - 26 -0.418452 6 Cl s 6 -0.403528 1 C s - 4 -0.272648 1 C py 8 0.166729 1 C py - 24 0.156974 5 H s - - Vector 24 Occ=0.000000D+00 E= 8.643003D-01 - MO Center= 1.3D-01, -1.1D+00, -7.8D-03, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.025959 6 Cl py 36 -0.919326 6 Cl py - 4 -0.513339 1 C py 8 0.409354 1 C py - 6 -0.358914 1 C s 28 -0.300374 6 Cl py - 34 0.199049 6 Cl s 30 -0.197778 6 Cl s - 19 0.157839 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.698334D-01 - MO Center= 1.9D-01, -1.6D+00, 1.4D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.133685 6 Cl pz 37 -1.049170 6 Cl pz - 9 -0.494088 1 C pz 29 -0.329382 6 Cl pz - 31 0.290595 6 Cl px 35 -0.268547 6 Cl px - 19 0.215798 3 H s 21 -0.188190 4 H s - 5 0.159163 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.718667D-01 - MO Center= 2.3D-01, -1.6D+00, 5.6D-03, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.140135 6 Cl px 35 -1.056568 6 Cl px - 7 -0.482637 1 C px 27 -0.331131 6 Cl px - 33 -0.296639 6 Cl pz 37 0.274959 6 Cl pz - 23 -0.246199 5 H s 24 -0.172892 5 H s - 21 0.154482 4 H s - - Vector 27 Occ=0.000000D+00 E= 9.477468D-01 - MO Center= 1.9D-02, 9.8D-01, 5.3D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.354509 1 C px 3 -0.729482 1 C px - 23 0.520512 5 H s 31 0.384952 6 Cl px - 35 -0.379560 6 Cl px 21 -0.346844 4 H s - 9 -0.241246 1 C pz 19 -0.189809 3 H s - 8 0.183192 1 C py 16 -0.153164 2 F px - - Vector 28 Occ=0.000000D+00 E= 9.517081D-01 - MO Center= -2.2D-01, 9.2D-01, -3.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.368924 1 C pz 5 -0.731157 1 C pz - 19 -0.502358 3 H s 21 0.409543 4 H s - 33 0.397409 6 Cl pz 37 -0.392372 6 Cl pz - 7 0.235213 1 C px 18 -0.154456 2 F pz - - - center of mass - -------------- - x = 0.00317143 y = -0.05165896 z = -0.00173873 - - moments of inertia (a.u.) - ------------------ - 1028.562172362122 128.855768453223 -0.098106439284 - 128.855768453223 27.563380067613 0.534892211585 - -0.098106439284 0.534892211585 1044.912908486323 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.20 1.99 0.38 1.55 1.02 1.26 - 2 F 9 9.45 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.79 0.49 0.30 - 4 H 1 0.79 0.49 0.30 - 5 H 1 0.78 0.49 0.29 - 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.15 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.294982 0.000000 -0.000000 - 1 0 1 0 2.564167 0.000000 -0.000000 - 1 0 0 1 0.024944 0.000000 -0.000000 - - 2 2 0 0 -20.488414 0.000000 13.372170 - 2 1 1 0 2.845397 0.000000 -61.907807 - 2 1 0 1 -0.000706 0.000000 0.030250 - 2 0 2 0 -42.149633 0.000000 496.699604 - 2 0 1 1 0.059607 0.000000 -0.096830 - 2 0 0 2 -20.126233 0.000000 5.556443 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245602 2.299845 0.021575 0.058344 0.056365 -0.009458 - 2 F -0.659846 4.953599 -0.019170 -0.000285 0.000082 0.000194 - 3 H 0.811911 1.822791 1.691846 0.000119 0.000042 -0.000223 - 4 H 0.797577 1.764276 -1.638828 -0.057729 -0.059325 0.009302 - 5 H -2.043317 1.352507 0.045414 0.000088 0.000155 0.000184 - 6 Cl 0.461533 -3.724767 -0.003256 -0.000538 0.002681 0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.41 | - ---------------------------------------- -string: finished bead 1 energy= -595.762643 - string: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21958241 2.26712572 0.06320292 2.000 - 2 -0.38220986 5.01192183 0.48404769 1.720 - 3 0.81159562 1.82304300 1.69159530 1.300 - 4 0.79552793 1.76049726 -1.64235151 1.300 - 5 -2.04810390 1.34679637 0.03707555 1.300 - 6 0.52800598 -3.45190451 0.14854979 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 174 ) 174 - 2 ( 23, 366 ) 366 - 3 ( 9, 132 ) 132 - 4 ( 10, 143 ) 143 - 5 ( 14, 133 ) 133 - 6 ( 28, 510 ) 510 - number of -cosmo- surface points = 104 - molecular surface = 90.548 angstrom**2 - molecular volume = 55.923 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 182.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 182.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.808D+04 #integrals = 1.677D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7538756689 5.16D-02 2.13D-02 179.5 - 2 -595.7542176794 1.20D-03 3.80D-04 179.5 - 3 -595.7542173979 8.08D-05 3.17D-05 179.6 - 4 -595.7542174802 8.44D-06 3.36D-06 179.7 - 5 -595.7542174226 6.49D-07 2.24D-07 179.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7542174226 - (electrostatic) solvation energy = 595.7542174226 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.754217422609 - One-electron energy = -1001.659373327611 - Two-electron energy = 318.306511974991 - Nuclear repulsion energy = 81.068976060919 - COSMO energy = 6.529667869091 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9728 - 2 -26.0990 - 3 -11.2224 - 4 -10.3617 - 5 -7.8246 - 6 -7.8246 - 7 -7.8245 - 8 -1.5159 - 9 -0.9487 - 10 -0.9270 - 11 -0.6555 - 12 -0.6421 - 13 -0.6023 - 14 -0.5086 - 15 -0.5083 - 16 -0.3630 - 17 -0.3628 - 18 -0.3596 - 19 0.3001 - 20 0.3282 - 21 0.3638 - 22 0.3807 - 23 0.7403 - 24 0.8681 - 25 0.8700 - 26 0.8762 - 27 0.9488 - 28 0.9586 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.486777D-01 - MO Center= 1.5D-01, -8.1D-01, 7.4D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.453422 6 Cl s 30 0.450715 6 Cl s - 26 -0.376822 6 Cl s 6 0.324888 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.269671D-01 - MO Center= 2.8D-02, 2.1D-01, 7.5D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.478901 1 C s 34 -0.337941 6 Cl s - 30 -0.322410 6 Cl s 26 0.272729 6 Cl s - 15 -0.220254 2 F s 2 0.174816 1 C s - 1 -0.165217 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.554512D-01 - MO Center= -1.4D-01, 1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.306569 2 F pz 14 0.284311 2 F pz - 5 0.243537 1 C pz 9 0.215234 1 C pz - 16 0.204119 2 F px 12 0.188540 2 F px - 19 0.153749 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.420950D-01 - MO Center= -1.9D-01, 1.9D+00, 8.3D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.352119 2 F px 12 0.325587 2 F px - 7 0.230838 1 C px 3 0.226050 1 C px - 18 -0.210186 2 F pz 14 -0.194314 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.023462D-01 - MO Center= -1.6D-01, 2.2D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.458246 2 F py 13 0.385147 2 F py - 4 -0.256720 1 C py 18 0.197434 2 F pz - 14 0.171550 2 F pz 8 -0.156990 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.086212D-01 - MO Center= -1.9D-01, 1.8D+00, 2.7D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.393985 2 F px 12 0.332726 2 F px - 3 -0.255397 1 C px 18 0.227545 2 F pz - 19 -0.199812 3 H s 14 0.193119 2 F pz - 24 0.191291 5 H s 20 -0.178223 3 H s - 23 0.175471 5 H s 5 -0.151091 1 C pz - - Vector 15 Occ=2.000000D+00 E=-5.083196D-01 - MO Center= -9.0D-02, 1.7D+00, -4.1D-03, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.375406 2 F pz 14 0.317226 2 F pz - 5 -0.251505 1 C pz 22 0.236366 4 H s - 16 -0.220658 2 F px 21 0.216246 4 H s - 12 -0.185877 2 F px 3 0.152052 1 C px - - Vector 16 Occ=2.000000D+00 E=-3.629624D-01 - MO Center= 2.8D-01, -1.8D+00, 7.9D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.573793 6 Cl pz 33 0.543342 6 Cl pz - 29 -0.260059 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.627741D-01 - MO Center= 2.8D-01, -1.8D+00, 7.8D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.573144 6 Cl px 31 0.543084 6 Cl px - 27 -0.259896 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.595958D-01 - MO Center= 2.7D-01, -1.8D+00, 8.1D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575144 6 Cl py 32 0.551795 6 Cl py - 28 -0.263321 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.001003D-01 - MO Center= -2.6D-02, 1.1D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.562747 1 C s 20 -1.163982 3 H s - 8 -0.951039 1 C py 24 -0.774407 5 H s - 22 -0.768222 4 H s 15 0.357765 2 F s - 4 -0.264975 1 C py 17 -0.250506 2 F py - 7 0.225757 1 C px 9 0.150152 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.282073D-01 - MO Center= -2.6D-01, 1.0D+00, -3.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.556796 1 C s 22 -1.079354 4 H s - 24 -1.004267 5 H s 9 -0.577503 1 C pz - 15 -0.381742 2 F s 17 0.362447 2 F py - 7 -0.335543 1 C px 8 0.236819 1 C py - 30 0.198573 6 Cl s 13 0.197251 2 F py - - Vector 21 Occ=0.000000D+00 E= 3.638187D-01 - MO Center= -3.5D-01, 8.3D-01, -3.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.508770 5 H s 22 1.440125 4 H s - 7 -1.193007 1 C px 9 0.661826 1 C pz - 3 -0.280093 1 C px 8 -0.168488 1 C py - 5 0.156532 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.807241D-01 - MO Center= 2.9D-01, 1.0D+00, 6.7D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.828122 3 H s 9 -1.141460 1 C pz - 6 -0.737208 1 C s 7 -0.584510 1 C px - 22 -0.582018 4 H s 24 -0.540522 5 H s - 8 -0.464919 1 C py 15 0.375705 2 F s - 17 -0.312224 2 F py 5 -0.236616 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.403062D-01 - MO Center= 2.6D-01, -1.7D+00, 7.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742796 6 Cl s 34 -1.603304 6 Cl s - 26 -0.417048 6 Cl s 6 -0.386529 1 C s - 4 -0.273265 1 C py 8 0.185085 1 C py - 20 0.176084 3 H s 32 -0.160689 6 Cl py - 36 0.151822 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.680700D-01 - MO Center= 2.0D-01, -1.4D+00, 8.9D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.125658 6 Cl pz 37 -1.040321 6 Cl pz - 9 -0.564562 1 C pz 29 -0.327172 6 Cl pz - 21 -0.262274 4 H s 31 -0.252926 6 Cl px - 35 0.234243 6 Cl px 5 0.183410 1 C pz - 22 -0.170833 4 H s 19 0.169980 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.699903D-01 - MO Center= 2.5D-01, -1.5D+00, 5.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.132435 6 Cl px 35 -1.048297 6 Cl px - 7 -0.527194 1 C px 27 -0.328991 6 Cl px - 33 0.260201 6 Cl pz 23 -0.248402 5 H s - 37 -0.241064 6 Cl pz 24 -0.175552 5 H s - 9 -0.174522 1 C pz 19 0.171761 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.762000D-01 - MO Center= 1.8D-01, -1.0D+00, 6.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.031536 6 Cl py 36 -0.919665 6 Cl py - 4 -0.502285 1 C py 8 0.411689 1 C py - 6 -0.327666 1 C s 28 -0.301993 6 Cl py - 20 0.162888 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.488392D-01 - MO Center= -1.4D-01, 8.6D-01, -1.0D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.182911 1 C pz 7 0.769701 1 C px - 5 -0.614218 1 C pz 19 -0.504598 3 H s - 3 -0.413873 1 C px 33 0.379531 6 Cl pz - 37 -0.378090 6 Cl pz 23 0.289299 5 H s - 21 0.238646 4 H s 31 0.231896 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.586375D-01 - MO Center= -3.9D-02, 9.3D-01, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.108080 1 C px 9 -0.738080 1 C pz - 3 -0.613117 1 C px 21 -0.479543 4 H s - 23 0.448504 5 H s 5 0.405758 1 C pz - 35 -0.345768 6 Cl px 31 0.343245 6 Cl px - 37 0.237653 6 Cl pz 33 -0.236425 6 Cl pz - - - center of mass - -------------- - x = 0.11773998 y = 0.09687954 z = 0.22084384 - - moments of inertia (a.u.) - ------------------ - 970.745825489472 106.766719519331 2.742164977976 - 106.766719519331 25.185598478185 -28.646696562032 - 2.742164977976 -28.646696562032 980.911742042422 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.51 0.26 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.442793 0.000000 3.777738 - 1 0 1 0 2.194848 0.000000 4.958011 - 1 0 0 1 -0.317596 0.000000 7.347312 - - 2 2 0 0 -20.429499 0.000000 11.829775 - 2 1 1 0 2.549224 0.000000 -51.090305 - 2 1 0 1 0.023059 0.000000 -0.424521 - 2 0 2 0 -40.973111 0.000000 467.716055 - 2 0 1 1 -0.346855 0.000000 14.218991 - 2 0 0 2 -20.165639 0.000000 8.068015 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.219582 2.267126 0.063203 0.001796 -0.026196 -0.004192 - 2 F -0.382210 5.011922 0.484048 0.010747 0.020019 0.023402 - 3 H 0.811596 1.823043 1.691595 -0.011292 0.025083 -0.012966 - 4 H 0.795528 1.760497 -1.642352 0.000856 -0.012970 -0.004165 - 5 H -2.048104 1.346796 0.037076 -0.001497 -0.012233 -0.002500 - 6 Cl 0.528006 -3.451905 0.148550 -0.000610 0.006297 0.000419 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 2 energy= -595.754217 - string: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18201803 2.16315458 0.08605034 2.000 - 2 -0.05980419 5.06327220 1.05322312 1.720 - 3 0.81174003 1.82993578 1.69326964 1.300 - 4 0.79668610 1.74774556 -1.66323673 1.300 - 5 -2.06540078 1.33459736 0.02472601 1.300 - 6 0.54098190 -3.22482019 0.18958250 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 173 ) 173 - 2 ( 24, 378 ) 378 - 3 ( 9, 114 ) 114 - 4 ( 9, 143 ) 143 - 5 ( 14, 137 ) 137 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 89.959 angstrom**2 - molecular volume = 55.562 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 183.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 183.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.708D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7168184496 1.30D-01 7.85D-02 180.4 - 2 -595.7191921650 8.62D-03 3.05D-03 180.5 - 3 -595.7192007938 2.90D-04 1.15D-04 180.5 - 4 -595.7192006603 4.77D-05 1.75D-05 180.6 - 5 -595.7192006115 3.98D-06 1.17D-06 180.7 - 6 -595.7192007391 5.62D-07 2.23D-07 180.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7192007391 - (electrostatic) solvation energy = 595.7192007391 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.719200739130 - One-electron energy = -1001.836232776078 - Two-electron energy = 318.552993934384 - Nuclear repulsion energy = 81.007927957879 - COSMO energy = 6.556110144684 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9743 - 2 -26.0676 - 3 -11.2291 - 4 -10.3632 - 5 -7.8261 - 6 -7.8260 - 7 -7.8260 - 8 -1.4633 - 9 -0.9557 - 10 -0.9262 - 11 -0.6454 - 12 -0.6119 - 13 -0.5499 - 14 -0.5124 - 15 -0.5004 - 16 -0.3644 - 17 -0.3641 - 18 -0.3592 - 19 0.2478 - 20 0.3092 - 21 0.3583 - 22 0.3794 - 23 0.7396 - 24 0.8642 - 25 0.8659 - 26 0.8951 - 27 0.9447 - 28 0.9569 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.463349D+00 - MO Center= -3.3D-02, 2.6D+00, 5.3D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.788185 2 F s 10 -0.248105 2 F s - 11 0.236972 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.557027D-01 - MO Center= 1.4D-01, -5.4D-01, 9.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.424087 6 Cl s 34 0.421710 6 Cl s - 6 0.365063 1 C s 26 -0.353549 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.261716D-01 - MO Center= 8.3D-02, -3.0D-02, 1.0D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.462521 1 C s 34 -0.377556 6 Cl s - 30 -0.356369 6 Cl s 26 0.302298 6 Cl s - 15 -0.174999 2 F s 2 0.169494 1 C s - 1 -0.159207 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.454148D-01 - MO Center= -4.2D-02, 1.5D+00, 2.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.293984 1 C pz 9 0.223813 1 C pz - 17 -0.217252 2 F py 19 0.195069 3 H s - 13 -0.192805 2 F py 18 0.173898 2 F pz - 14 0.162103 2 F pz 3 0.156190 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.118896D-01 - MO Center= -1.4D-01, 1.6D+00, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.297056 2 F px 12 0.271660 2 F px - 3 0.269815 1 C px 7 0.258135 1 C px - 23 -0.167954 5 H s 21 0.163821 4 H s - 18 -0.162721 2 F pz 5 -0.151032 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.498877D-01 - MO Center= -3.5D-02, 2.3D+00, 4.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.404244 2 F pz 14 0.346825 2 F pz - 17 0.288919 2 F py 13 0.240416 2 F py - 4 -0.200179 1 C py 16 0.179764 2 F px - 8 -0.177825 1 C py 12 0.155205 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.124046D-01 - MO Center= -1.1D-01, 2.0D+00, 2.6D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.432484 2 F px 12 0.369060 2 F px - 18 -0.252230 2 F pz 14 -0.215367 2 F pz - 3 -0.214116 1 C px 22 -0.186383 4 H s - 24 0.186788 5 H s 23 0.164767 5 H s - 21 -0.162846 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.004416D-01 - MO Center= 1.6D-02, 2.0D+00, 4.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.369199 2 F py 13 0.307683 2 F py - 18 -0.273055 2 F pz 14 -0.235071 2 F pz - 16 -0.223822 2 F px 5 0.203218 1 C pz - 19 0.197591 3 H s 12 -0.191019 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.644360D-01 - MO Center= 2.9D-01, -1.7D+00, 1.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.533411 6 Cl pz 33 0.505709 6 Cl pz - 29 -0.241983 6 Cl pz 35 0.225534 6 Cl px - 31 0.213827 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.640951D-01 - MO Center= 2.8D-01, -1.7D+00, 1.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.535493 6 Cl px 31 0.508062 6 Cl px - 27 -0.243056 6 Cl px 37 -0.221479 6 Cl pz - 33 -0.210103 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.591884D-01 - MO Center= 2.8D-01, -1.6D+00, 1.1D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.573022 6 Cl py 32 0.546055 6 Cl py - 28 -0.260760 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.478418D-01 - MO Center= -1.0D-01, 1.5D+00, 1.1D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.757721 1 C py 20 0.506963 3 H s - 17 0.413916 2 F py 15 -0.405043 2 F s - 4 0.375195 1 C py 9 -0.246267 1 C pz - 13 0.247338 2 F py 7 -0.240881 1 C px - 18 0.188584 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.091785D-01 - MO Center= -2.2D-01, 7.9D-01, -2.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.218678 1 C s 24 -1.244911 5 H s - 22 -1.227304 4 H s 20 -0.817758 3 H s - 8 -0.480334 1 C py 9 -0.228914 1 C pz - 1 -0.161050 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.583221D-01 - MO Center= -3.2D-01, 8.3D-01, -3.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.471685 5 H s 22 1.452273 4 H s - 7 -1.191790 1 C px 9 0.636626 1 C pz - 3 -0.278801 1 C px 8 -0.162015 1 C py - 5 0.151933 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.793917D-01 - MO Center= 3.5D-01, 9.5D-01, 7.0D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.089076 3 H s 9 -1.337568 1 C pz - 22 -0.739371 4 H s 7 -0.681281 1 C px - 6 -0.665698 1 C s 24 -0.606594 5 H s - 8 -0.253138 1 C py 5 -0.248694 1 C pz - 15 0.199247 2 F s 17 -0.191239 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.395714D-01 - MO Center= 2.8D-01, -1.7D+00, 9.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746736 6 Cl s 34 -1.600272 6 Cl s - 26 -0.419390 6 Cl s 6 -0.347131 1 C s - 4 -0.244980 1 C py 32 -0.194758 6 Cl py - 36 0.193063 6 Cl py 8 0.183608 1 C py - 20 0.160649 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.642390D-01 - MO Center= 1.8D-01, -1.2D+00, 1.0D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.042724 6 Cl pz 37 -0.958592 6 Cl pz - 9 -0.654088 1 C pz 31 -0.433584 6 Cl px - 35 0.398129 6 Cl px 29 -0.303459 6 Cl pz - 21 -0.289557 4 H s 5 0.227564 1 C pz - 22 -0.191711 4 H s 20 0.187363 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.659340D-01 - MO Center= 2.3D-01, -1.2D+00, 4.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.034682 6 Cl px 35 -0.953010 6 Cl px - 7 -0.609654 1 C px 33 0.415870 6 Cl pz - 37 -0.383358 6 Cl pz 9 -0.360809 1 C pz - 27 -0.300969 6 Cl px 23 -0.260783 5 H s - 20 0.247626 3 H s 19 0.230554 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.950753D-01 - MO Center= 2.1D-01, -1.1D+00, 9.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.078048 6 Cl py 36 -0.965980 6 Cl py - 4 -0.417636 1 C py 8 0.314550 1 C py - 28 -0.314672 6 Cl py 6 -0.301652 1 C s - 31 -0.211864 6 Cl px 35 0.193542 6 Cl px - 19 0.168753 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.447446D-01 - MO Center= -1.1D-01, 6.2D-01, -9.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.214422 1 C pz 7 0.732567 1 C px - 5 -0.604058 1 C pz 37 -0.468269 6 Cl pz - 33 0.464931 6 Cl pz 19 -0.448208 3 H s - 3 -0.388894 1 C px 23 0.276236 5 H s - 21 0.256231 4 H s 35 -0.255609 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.569156D-01 - MO Center= 4.3D-03, 7.6D-01, 1.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.071833 1 C px 9 -0.672097 1 C pz - 3 -0.611205 1 C px 21 -0.460164 4 H s - 23 0.443265 5 H s 35 -0.430350 6 Cl px - 31 0.420209 6 Cl px 5 0.375846 1 C pz - 37 0.272419 6 Cl pz 33 -0.266853 6 Cl pz - - - center of mass - -------------- - x = 0.21939999 y = 0.20777270 z = 0.40189210 - - moments of inertia (a.u.) - ------------------ - 929.090372606482 74.505847333611 3.883108480404 - 74.505847333611 29.936839307091 -76.634153428593 - 3.883108480404 -76.634153428593 925.116734754793 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.50 1.07 1.33 - 2 F 9 9.47 1.98 0.44 2.43 1.55 3.06 - 3 H 1 0.74 0.52 0.22 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.47 0.29 - 6 Cl 17 17.97 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.575237 0.000000 7.109372 - 1 0 1 0 1.729253 0.000000 8.638713 - 1 0 0 1 -0.634589 0.000000 13.272971 - - 2 2 0 0 -20.267409 0.000000 10.765727 - 2 1 1 0 1.925111 0.000000 -34.623964 - 2 1 0 1 -0.028107 0.000000 1.081019 - 2 0 2 0 -40.953975 0.000000 443.781293 - 2 0 1 1 -1.587209 0.000000 38.943018 - 2 0 0 2 -20.401200 0.000000 16.273074 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.182018 2.163155 0.086050 0.009882 -0.053608 -0.005526 - 2 F -0.059804 5.063272 1.053223 0.021161 0.038695 0.046918 - 3 H 0.811740 1.829936 1.693270 -0.024563 0.045865 -0.029843 - 4 H 0.796686 1.747746 -1.663237 -0.000890 -0.020396 -0.006360 - 5 H -2.065401 1.334597 0.024726 -0.004773 -0.021219 -0.006259 - 6 Cl 0.540982 -3.224820 0.189582 -0.000818 0.010663 0.001071 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 3 energy= -595.719201 - string: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.16546305 1.96580723 0.07921770 2.000 - 2 0.23983429 5.11719611 1.57460382 1.720 - 3 0.80704969 1.89543930 1.69956647 1.300 - 4 0.80836021 1.73511021 -1.68614423 1.300 - 5 -2.08771174 1.31954034 0.02092862 1.300 - 6 0.53490238 -3.06014558 0.20626851 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 174 ) 174 - 2 ( 24, 397 ) 397 - 3 ( 8, 100 ) 100 - 4 ( 10, 148 ) 148 - 5 ( 14, 138 ) 138 - 6 ( 28, 491 ) 491 - number of -cosmo- surface points = 103 - molecular surface = 90.051 angstrom**2 - molecular volume = 55.568 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 184.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 184.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.720D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6634223923 1.79D-01 1.12D-01 181.4 - 2 -595.6685003384 7.79D-02 3.11D-02 181.5 - 3 -595.6687119733 5.67D-03 3.50D-03 181.5 - 4 -595.6687186822 1.54D-04 7.24D-05 181.6 - 5 -595.6687190958 2.01D-05 8.38D-06 181.7 - 6 -595.6687189767 2.53D-06 1.06D-06 181.7 - 7 -595.6687191552 9.43D-07 5.25D-07 181.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6687191552 - (electrostatic) solvation energy = 595.6687191552 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.668719155188 - One-electron energy = -1000.763830288668 - Two-electron energy = 318.211738249884 - Nuclear repulsion energy = 80.345022220245 - COSMO energy = 6.538350663351 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9818 - 2 -26.0009 - 3 -11.2436 - 4 -10.3708 - 5 -7.8337 - 6 -7.8334 - 7 -7.8334 - 8 -1.3920 - 9 -0.9702 - 10 -0.9291 - 11 -0.6457 - 12 -0.6070 - 13 -0.4860 - 14 -0.4858 - 15 -0.4579 - 16 -0.3702 - 17 -0.3698 - 18 -0.3590 - 19 0.1683 - 20 0.3048 - 21 0.3534 - 22 0.3795 - 23 0.7402 - 24 0.8510 - 25 0.8546 - 26 0.9174 - 27 0.9418 - 28 0.9465 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.391960D+00 - MO Center= 1.2D-01, 2.7D+00, 8.1D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.802662 2 F s 10 -0.250637 2 F s - 11 0.237543 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.702161D-01 - MO Center= 1.2D-01, -3.7D-01, 9.0D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.403147 6 Cl s 6 0.395190 1 C s - 34 0.389740 6 Cl s 26 -0.333597 6 Cl s - 2 0.153968 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.290678D-01 - MO Center= 1.0D-01, -2.3D-01, 9.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.444157 1 C s 34 -0.409450 6 Cl s - 30 -0.381737 6 Cl s 26 0.324652 6 Cl s - 2 0.170721 1 C s 1 -0.155170 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.456906D-01 - MO Center= -2.9D-03, 1.2D+00, 2.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.333740 1 C pz 9 0.238026 1 C pz - 19 0.239088 3 H s 3 0.195526 1 C px - 17 -0.176584 2 F py 13 -0.157397 2 F py - - Vector 12 Occ=2.000000D+00 E=-6.070012D-01 - MO Center= -1.7D-01, 1.0D+00, -1.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.333506 1 C px 7 0.263790 1 C px - 21 0.221645 4 H s 23 -0.219245 5 H s - 5 -0.200331 1 C pz 9 -0.158343 1 C pz - 22 0.158821 4 H s 24 -0.157438 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.860368D-01 - MO Center= 1.1D-01, 2.5D+00, 7.6D-01, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.516731 2 F pz 14 0.438206 2 F pz - 16 0.267182 2 F px 12 0.226718 2 F px - 6 -0.155778 1 C s - - Vector 14 Occ=2.000000D+00 E=-4.857515D-01 - MO Center= 9.9D-02, 2.6D+00, 7.6D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.537543 2 F px 12 0.455674 2 F px - 18 -0.270303 2 F pz 14 -0.229043 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.579201D-01 - MO Center= 1.1D-01, 1.9D+00, 6.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.497603 2 F py 13 0.414088 2 F py - 8 -0.209709 1 C py 32 0.161329 6 Cl py - 4 -0.156787 1 C py - - Vector 16 Occ=2.000000D+00 E=-3.702337D-01 - MO Center= 2.8D-01, -1.6D+00, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.525500 6 Cl pz 33 0.502498 6 Cl pz - 29 -0.239987 6 Cl pz 35 0.238727 6 Cl px - 31 0.228127 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.698309D-01 - MO Center= 2.8D-01, -1.6D+00, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.526997 6 Cl px 31 0.504400 6 Cl px - 27 -0.240826 6 Cl px 37 -0.234148 6 Cl pz - 33 -0.224080 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.590486D-01 - MO Center= 2.7D-01, -1.1D+00, 2.0D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.555109 6 Cl py 32 0.519465 6 Cl py - 28 -0.248511 6 Cl py 17 -0.201250 2 F py - 13 -0.160140 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.682785D-01 - MO Center= -7.1D-02, 1.3D+00, 1.4D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.678045 1 C py 4 0.419396 1 C py - 17 0.322333 2 F py 15 -0.250414 2 F s - 13 0.210731 2 F py 18 0.209040 2 F pz - 6 0.180920 1 C s 36 0.166632 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 3.048486D-01 - MO Center= -2.5D-01, 8.0D-01, -2.8D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.189395 1 C s 24 -1.271675 5 H s - 22 -1.263086 4 H s 20 -0.683368 3 H s - 8 -0.371346 1 C py 9 -0.306745 1 C pz - 1 -0.156060 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.534472D-01 - MO Center= -3.2D-01, 8.1D-01, -4.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.516963 4 H s 24 -1.498139 5 H s - 7 -1.190972 1 C px 9 0.720654 1 C pz - 3 -0.266534 1 C px 8 -0.166479 1 C py - 5 0.160767 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.795180D-01 - MO Center= 3.7D-01, 9.6D-01, 8.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.279341 3 H s 9 -1.356464 1 C pz - 7 -0.798746 1 C px 6 -0.747658 1 C s - 24 -0.665427 5 H s 22 -0.630979 4 H s - 5 -0.221528 1 C pz 8 -0.154313 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.401787D-01 - MO Center= 3.0D-01, -1.7D+00, 1.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751916 6 Cl s 34 -1.605212 6 Cl s - 26 -0.420075 6 Cl s 6 -0.308600 1 C s - 32 -0.257132 6 Cl py 36 0.249488 6 Cl py - 4 -0.193150 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.509932D-01 - MO Center= 1.1D-01, -9.0D-01, 3.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.033706 6 Cl pz 37 -0.935162 6 Cl pz - 9 -0.860071 1 C pz 5 0.320766 1 C pz - 19 0.308723 3 H s 20 0.306781 3 H s - 29 -0.301860 6 Cl pz 7 -0.256827 1 C px - 21 -0.236526 4 H s 31 0.217631 6 Cl px - - Vector 25 Occ=0.000000D+00 E= 8.545939D-01 - MO Center= 2.4D-01, -9.7D-01, 1.0D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.044417 6 Cl px 35 -0.949043 6 Cl px - 7 -0.712302 1 C px 23 -0.306994 5 H s - 27 -0.304644 6 Cl px 3 0.291596 1 C px - 33 -0.247892 6 Cl pz 37 0.225348 6 Cl pz - 21 0.218875 4 H s 24 -0.205852 5 H s - - Vector 26 Occ=0.000000D+00 E= 9.173652D-01 - MO Center= 2.2D-01, -1.1D+00, 1.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.116707 6 Cl py 36 -1.043755 6 Cl py - 28 -0.322631 6 Cl py 6 -0.265493 1 C s - 4 -0.256549 1 C py 31 -0.243316 6 Cl px - 19 0.235662 3 H s 35 0.232041 6 Cl px - 30 0.190546 6 Cl s 21 0.178879 4 H s - - Vector 27 Occ=0.000000D+00 E= 9.417762D-01 - MO Center= -4.4D-02, 3.2D-01, -1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.040922 1 C pz 7 0.878407 1 C px - 5 -0.505897 1 C pz 37 -0.498415 6 Cl pz - 33 0.484447 6 Cl pz 3 -0.461877 1 C px - 35 -0.380432 6 Cl px 31 0.370558 6 Cl px - 19 -0.364451 3 H s 23 0.349645 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.464600D-01 - MO Center= 9.0D-03, 4.7D-01, 1.7D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.939955 1 C px 9 -0.834551 1 C pz - 3 -0.519802 1 C px 35 -0.480897 6 Cl px - 21 -0.465127 4 H s 31 0.461175 6 Cl px - 5 0.447050 1 C pz 37 0.418673 6 Cl pz - 33 -0.403784 6 Cl pz 23 0.367075 5 H s - - - center of mass - -------------- - x = 0.30148740 y = 0.27231599 z = 0.55243886 - - moments of inertia (a.u.) - ------------------ - 908.007311342786 43.311914355353 0.650405086727 - 43.311914355353 44.252407283684 -122.823759551970 - 0.650405086727 -122.823759551970 885.481670565276 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.42 1.46 1.10 1.38 - 2 F 9 9.55 1.98 0.44 2.43 1.56 3.13 - 3 H 1 0.70 0.51 0.19 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.94 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.729214 0.000000 9.786769 - 1 0 1 0 1.001406 0.000000 10.777223 - 1 0 0 1 -1.056638 0.000000 18.187656 - - 2 2 0 0 -20.008035 0.000000 11.209318 - 2 1 1 0 0.998981 0.000000 -18.555556 - 2 1 0 1 -0.284723 0.000000 5.160750 - 2 0 2 0 -42.670040 0.000000 426.398483 - 2 0 1 1 -3.653084 0.000000 63.045166 - 2 0 0 2 -21.023370 0.000000 28.807388 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.165463 1.965807 0.079218 0.007918 -0.042209 0.003444 - 2 F 0.239834 5.117196 1.574604 0.022811 0.028930 0.046211 - 3 H 0.807050 1.895439 1.699566 -0.029731 0.039955 -0.041072 - 4 H 0.808360 1.735110 -1.686144 -0.002252 -0.019469 -0.003533 - 5 H -2.087712 1.319540 0.020929 0.001863 -0.018658 -0.006808 - 6 Cl 0.534902 -3.060146 0.206269 -0.000608 0.011451 0.001757 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 4 energy= -595.668719 - string: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13954927 1.74171119 0.07049581 2.000 - 2 0.52508454 5.14547399 2.06563732 1.720 - 3 0.79154190 2.00412299 1.70113775 1.300 - 4 0.81594686 1.72791162 -1.69843915 1.300 - 5 -2.10108943 1.31249027 0.01985656 1.300 - 6 0.53375822 -2.90806821 0.22412522 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 177 ) 177 - 2 ( 24, 418 ) 418 - 3 ( 8, 71 ) 71 - 4 ( 12, 156 ) 156 - 5 ( 14, 142 ) 142 - 6 ( 28, 486 ) 486 - number of -cosmo- surface points = 106 - molecular surface = 90.530 angstrom**2 - molecular volume = 55.898 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 186.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 186.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.722D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6278294388 2.17D-01 1.38D-01 182.4 - 2 -595.6361991026 1.03D-01 5.19D-02 182.5 - 3 -595.6366393851 9.22D-03 6.45D-03 182.6 - 4 -595.6366688709 4.76D-04 3.45D-04 182.7 - 5 -595.6366693748 8.23D-05 5.78D-05 182.7 - 6 -595.6366692988 1.42D-05 8.98D-06 182.8 - 7 -595.6366693192 2.22D-06 1.15D-06 182.9 - 8 -595.6366694040 1.23D-06 4.12D-07 183.0 - 9 -595.6366693860 4.20D-07 2.65D-07 183.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6366693860 - (electrostatic) solvation energy = 595.6366693860 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.636669386000 - One-electron energy = -1000.612711539925 - Two-electron energy = 318.285209022690 - Nuclear repulsion energy = 80.211851393194 - COSMO energy = 6.478981738041 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0027 - 2 -25.9086 - 3 -11.2527 - 4 -10.3918 - 5 -7.8550 - 6 -7.8540 - 7 -7.8540 - 8 -1.3180 - 9 -0.9936 - 10 -0.9339 - 11 -0.6493 - 12 -0.6218 - 13 -0.4258 - 14 -0.4216 - 15 -0.4152 - 16 -0.3850 - 17 -0.3846 - 18 -0.3536 - 19 0.1239 - 20 0.3006 - 21 0.3493 - 22 0.4010 - 23 0.7383 - 24 0.8313 - 25 0.8379 - 26 0.9234 - 27 0.9398 - 28 0.9438 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.317982D+00 - MO Center= 2.7D-01, 2.7D+00, 1.1D+00, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.814409 2 F s 10 -0.251564 2 F s - 11 0.233410 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.935670D-01 - MO Center= 1.3D-01, -5.0D-01, 8.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.429251 6 Cl s 34 0.399371 6 Cl s - 6 0.378199 1 C s 26 -0.351580 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.339003D-01 - MO Center= 7.8D-02, -9.6D-02, 7.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.473638 1 C s 34 -0.392846 6 Cl s - 30 -0.360162 6 Cl s 26 0.306571 6 Cl s - 2 0.186585 1 C s 1 -0.165913 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.493133D-01 - MO Center= 2.0D-02, 1.1D+00, 2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.351545 1 C pz 9 0.256894 1 C pz - 19 0.252988 3 H s 3 0.209224 1 C px - 7 0.154131 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.218480D-01 - MO Center= -1.8D-01, 8.7D-01, -1.7D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.347306 1 C px 7 0.254977 1 C px - 21 0.234081 4 H s 23 -0.229058 5 H s - 5 -0.213233 1 C pz 22 0.163545 4 H s - 24 -0.160146 5 H s 9 -0.156805 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.258463D-01 - MO Center= 2.3D-01, 8.1D-01, 5.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.340610 6 Cl py 18 0.328248 2 F pz - 36 0.312107 6 Cl py 14 0.270380 2 F pz - 8 -0.225694 1 C py 16 0.180908 2 F px - 17 0.172665 2 F py 28 -0.161657 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.215699D-01 - MO Center= 2.7D-01, 2.7D+00, 1.1D+00, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.535654 2 F px 12 0.439502 2 F px - 18 -0.322747 2 F pz 14 -0.264847 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.151606D-01 - MO Center= 2.6D-01, 2.3D+00, 9.6D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.413786 2 F py 13 0.342947 2 F py - 18 -0.326664 2 F pz 14 -0.268654 2 F pz - 16 -0.253683 2 F px 12 -0.209016 2 F px - 20 -0.187024 3 H s 6 0.179766 1 C s - - Vector 16 Occ=2.000000D+00 E=-3.849796D-01 - MO Center= 2.8D-01, -1.5D+00, 1.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.524648 6 Cl pz 33 0.515499 6 Cl pz - 29 -0.244718 6 Cl pz 35 0.215152 6 Cl px - 31 0.210933 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.846154D-01 - MO Center= 2.8D-01, -1.5D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.527420 6 Cl px 31 0.518848 6 Cl px - 27 -0.246226 6 Cl px 37 -0.212542 6 Cl pz - 33 -0.209138 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.535991D-01 - MO Center= 2.8D-01, 5.8D-01, 6.0D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.433383 6 Cl py 32 0.387685 6 Cl py - 17 -0.381185 2 F py 13 -0.305422 2 F py - 18 -0.224251 2 F pz 28 -0.185948 6 Cl py - 14 -0.176734 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.239425D-01 - MO Center= -2.9D-02, 9.4D-01, 1.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.708974 1 C py 4 0.438005 1 C py - 36 0.284330 6 Cl py 17 0.198524 2 F py - 32 0.189064 6 Cl py 18 0.177159 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.005524D-01 - MO Center= -3.0D-01, 7.9D-01, -3.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.144320 1 C s 22 -1.324996 4 H s - 24 -1.322996 5 H s 20 -0.453951 3 H s - 9 -0.440931 1 C pz 7 -0.233315 1 C px - 8 -0.173006 1 C py 1 -0.154619 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.492795D-01 - MO Center= -3.4D-01, 8.0D-01, -4.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.551845 4 H s 24 -1.545376 5 H s - 7 -1.227469 1 C px 9 0.741086 1 C pz - 3 -0.261294 1 C px 8 -0.173090 1 C py - 5 0.157302 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.010324D-01 - MO Center= 4.3D-01, 1.0D+00, 9.2D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.403827 3 H s 9 -1.350016 1 C pz - 6 -0.937353 1 C s 7 -0.788801 1 C px - 24 -0.574524 5 H s 22 -0.533015 4 H s - 8 -0.218536 1 C py 5 -0.200958 1 C pz - 15 -0.175076 2 F s 17 0.155706 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.383469D-01 - MO Center= 3.2D-01, -1.8D+00, 1.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744157 6 Cl s 34 -1.612841 6 Cl s - 26 -0.414316 6 Cl s 32 -0.333008 6 Cl py - 36 0.302036 6 Cl py 6 -0.257924 1 C s - 4 -0.151485 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.312685D-01 - MO Center= 1.3D-01, -8.4D-01, 4.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.962702 6 Cl pz 37 -0.854444 6 Cl pz - 9 -0.793877 1 C pz 31 0.380078 6 Cl px - 7 -0.340115 1 C px 35 -0.337099 6 Cl px - 19 0.327369 3 H s 5 0.324689 1 C pz - 29 -0.281866 6 Cl pz 20 0.256937 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.378891D-01 - MO Center= 2.4D-01, -8.7D-01, 1.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972665 6 Cl px 35 -0.871542 6 Cl px - 7 -0.682729 1 C px 33 -0.405669 6 Cl pz - 37 0.364040 6 Cl pz 3 0.298694 1 C px - 23 -0.295161 5 H s 27 -0.284158 6 Cl px - 9 0.259803 1 C pz 21 0.260419 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.233706D-01 - MO Center= 1.7D-01, -9.7D-01, 5.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.186249 6 Cl py 32 1.135516 6 Cl py - 34 -0.490259 6 Cl s 30 0.449027 6 Cl s - 8 -0.341121 1 C py 28 -0.321819 6 Cl py - 21 0.297716 4 H s 23 0.287542 5 H s - 19 0.179599 3 H s 9 0.175238 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.398095D-01 - MO Center= 1.3D-01, 3.2D-01, 1.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.258113 1 C px 35 -0.669041 6 Cl px - 3 -0.654309 1 C px 31 0.616503 6 Cl px - 23 0.452563 5 H s 9 -0.369366 1 C pz - 21 -0.347571 4 H s 37 0.205407 6 Cl pz - 5 0.202869 1 C pz 33 -0.188573 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.438465D-01 - MO Center= -8.9D-02, 1.5D-01, -1.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.314824 1 C pz 37 -0.695773 6 Cl pz - 5 -0.646383 1 C pz 33 0.643117 6 Cl pz - 7 0.431982 1 C px 19 -0.404137 3 H s - 21 0.295303 4 H s 20 -0.241051 3 H s - 35 -0.231860 6 Cl px 3 -0.228164 1 C px - - - center of mass - -------------- - x = 0.38365480 y = 0.31958650 z = 0.69501932 - - moments of inertia (a.u.) - ------------------ - 892.253605094529 14.084019446094 -6.193667442823 - 14.084019446094 66.408828968277 -165.790054758971 - -6.193667442823 -165.790054758971 847.906946091820 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.43 1.12 1.38 - 2 F 9 9.69 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.49 0.17 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.23 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.938454 0.000000 12.468754 - 1 0 1 0 -0.146226 0.000000 12.366898 - 1 0 0 1 -1.665688 0.000000 22.846395 - - 2 2 0 0 -19.866990 0.000000 13.148416 - 2 1 1 0 -0.516569 0.000000 -3.290966 - 2 1 0 1 -0.899755 0.000000 11.655335 - 2 0 2 0 -44.982861 0.000000 408.975921 - 2 0 1 1 -6.876177 0.000000 85.815332 - 2 0 0 2 -22.500507 0.000000 45.064441 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.139549 1.741711 0.070496 0.008730 0.007972 0.018556 - 2 F 0.525085 5.145474 2.065637 0.012146 0.008858 0.023059 - 3 H 0.791542 2.004123 1.701138 -0.026017 0.009071 -0.042709 - 4 H 0.815947 1.727912 -1.698439 -0.002986 -0.014465 0.002186 - 5 H -2.101089 1.312490 0.019857 0.007652 -0.013940 -0.003206 - 6 Cl 0.533758 -2.908068 0.224125 0.000475 0.002504 0.002114 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 5 energy= -595.636669 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.11410399 1.56485469 0.07362622 2.000 - 2 0.80010584 5.15140831 2.54126139 1.720 - 3 0.76029578 2.15383466 1.68935321 1.300 - 4 0.81611420 1.72761706 -1.69937236 1.300 - 5 -2.10432846 1.31177887 0.01935987 1.300 - 6 0.56941132 -2.71644516 0.30444549 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 171 ) 171 - 2 ( 28, 442 ) 442 - 3 ( 5, 45 ) 45 - 4 ( 12, 159 ) 159 - 5 ( 16, 146 ) 146 - 6 ( 28, 474 ) 474 - number of -cosmo- surface points = 111 - molecular surface = 89.832 angstrom**2 - molecular volume = 55.433 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 187.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 187.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.763D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6214498391 2.64D-01 1.55D-01 183.6 - 2 -595.6334436874 1.25D-01 6.26D-02 183.7 - 3 -595.6342851006 3.41D-03 1.72D-03 183.8 - 4 -595.6342887260 3.13D-04 1.87D-04 183.9 - 5 -595.6342881983 6.06D-05 3.92D-05 184.0 - 6 -595.6342877838 7.91D-06 4.22D-06 184.1 - 7 -595.6342879840 2.55D-06 1.32D-06 184.1 - 8 -595.6342878629 6.06D-07 3.46D-07 184.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6342878629 - (electrostatic) solvation energy = 595.6342878629 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.634287862867 - One-electron energy = -1001.823551931635 - Two-electron energy = 318.908756454526 - Nuclear repulsion energy = 80.837375526060 - COSMO energy = 6.443132088182 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0326 - 2 -25.8455 - 3 -11.2419 - 4 -10.4222 - 5 -7.8855 - 6 -7.8838 - 7 -7.8838 - 8 -1.2701 - 9 -1.0215 - 10 -0.9309 - 11 -0.6354 - 12 -0.6200 - 13 -0.4312 - 14 -0.4066 - 15 -0.4053 - 16 -0.3752 - 17 -0.3706 - 18 -0.3413 - 19 0.1186 - 20 0.3017 - 21 0.3483 - 22 0.4439 - 23 0.7342 - 24 0.8160 - 25 0.8238 - 26 0.9056 - 27 0.9418 - 28 0.9515 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.270090D+00 - MO Center= 4.2D-01, 2.7D+00, 1.3D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.820342 2 F s 10 -0.251932 2 F s - 11 0.230157 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.021461D+00 - MO Center= 1.8D-01, -7.3D-01, 1.2D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.477168 6 Cl s 34 0.427648 6 Cl s - 26 -0.387068 6 Cl s 6 0.332489 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.308713D-01 - MO Center= 3.7D-02, 1.8D-01, 6.5D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.534365 1 C s 34 -0.346602 6 Cl s - 30 -0.309623 6 Cl s 26 0.262823 6 Cl s - 2 0.198576 1 C s 1 -0.181546 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.353775D-01 - MO Center= 3.4D-02, 9.8D-01, 2.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.347426 1 C pz 9 0.270675 1 C pz - 19 0.250288 3 H s 3 0.208680 1 C px - 7 0.163028 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.199507D-01 - MO Center= -1.6D-01, 7.9D-01, -1.7D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.341512 1 C px 7 0.252646 1 C px - 21 0.234620 4 H s 23 -0.226282 5 H s - 5 -0.215750 1 C pz 22 0.165645 4 H s - 9 -0.160695 1 C pz 24 -0.160603 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.311987D-01 - MO Center= 2.5D-01, -6.0D-01, 2.7D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.471782 6 Cl py 36 0.438892 6 Cl py - 28 -0.224504 6 Cl py 8 -0.196507 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.065649D-01 - MO Center= 3.0D-01, -1.4D+00, 1.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.501178 6 Cl pz 37 0.489522 6 Cl pz - 31 0.270800 6 Cl px 35 0.264528 6 Cl px - 29 -0.235868 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.052577D-01 - MO Center= 3.0D-01, -1.4D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.502472 6 Cl px 35 0.490702 6 Cl px - 33 -0.270514 6 Cl pz 37 -0.264218 6 Cl pz - 27 -0.236354 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.752146D-01 - MO Center= 4.2D-01, 2.7D+00, 1.3D+00, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.564112 2 F px 12 0.451892 2 F px - 18 -0.293479 2 F pz 14 -0.235660 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.705531D-01 - MO Center= 4.2D-01, 2.6D+00, 1.3D+00, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.463214 2 F pz 14 0.368111 2 F pz - 17 -0.308804 2 F py 16 0.275545 2 F px - 13 -0.256722 2 F py 20 0.230810 3 H s - 12 0.220138 2 F px 6 -0.176532 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.412833D-01 - MO Center= 3.9D-01, 2.0D+00, 1.1D+00, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.488492 2 F py 13 0.393387 2 F py - 18 0.283720 2 F pz 36 -0.247932 6 Cl py - 14 0.225077 2 F pz 6 0.219698 1 C s - 32 -0.208897 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.185865D-01 - MO Center= 1.0D-02, 5.1D-01, 9.1D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.770349 1 C py 36 0.434530 6 Cl py - 4 0.420602 1 C py 32 0.248123 6 Cl py - 6 -0.191620 1 C s 34 0.168123 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.016600D-01 - MO Center= -3.3D-01, 7.9D-01, -4.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.093500 1 C s 24 -1.364664 5 H s - 22 -1.352444 4 H s 9 -0.540564 1 C pz - 7 -0.322933 1 C px 20 -0.300094 3 H s - 1 -0.150551 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.482738D-01 - MO Center= -3.3D-01, 8.0D-01, -4.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.562122 4 H s 24 -1.550244 5 H s - 7 -1.247679 1 C px 9 0.745297 1 C pz - 3 -0.254904 1 C px 8 -0.176977 1 C py - 5 0.152560 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.438990D-01 - MO Center= 4.4D-01, 1.1D+00, 9.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.459469 3 H s 9 -1.316424 1 C pz - 6 -1.096919 1 C s 7 -0.732987 1 C px - 24 -0.461951 5 H s 22 -0.437783 4 H s - 8 -0.394611 1 C py 15 -0.304095 2 F s - 17 0.279942 2 F py 5 -0.189176 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.341833D-01 - MO Center= 3.6D-01, -1.7D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.725318 6 Cl s 34 -1.627144 6 Cl s - 32 -0.412063 6 Cl py 26 -0.403018 6 Cl s - 36 0.340279 6 Cl py 6 -0.219744 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.160031D-01 - MO Center= 2.0D-01, -8.9D-01, 1.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.964564 6 Cl pz 37 -0.852876 6 Cl pz - 9 -0.610618 1 C pz 31 0.439275 6 Cl px - 35 -0.385453 6 Cl px 19 0.311250 3 H s - 5 0.289228 1 C pz 7 -0.281299 1 C px - 29 -0.281833 6 Cl pz 32 0.179897 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.238142D-01 - MO Center= 2.6D-01, -9.4D-01, 1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.977014 6 Cl px 35 -0.875196 6 Cl px - 7 -0.549487 1 C px 33 -0.471986 6 Cl pz - 37 0.423812 6 Cl pz 27 -0.284681 6 Cl px - 3 0.261216 1 C px 23 -0.261452 5 H s - 9 0.257125 1 C pz 21 0.246867 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.055899D-01 - MO Center= 1.4D-01, -6.5D-01, 6.3D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.274991 6 Cl py 32 -1.052607 6 Cl py - 34 0.803145 6 Cl s 8 0.692722 1 C py - 30 -0.641734 6 Cl s 28 0.293139 6 Cl py - 21 -0.287054 4 H s 23 -0.281775 5 H s - 4 -0.264237 1 C py 35 -0.225126 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.417575D-01 - MO Center= 1.1D-01, 3.5D-01, 1.9D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.243659 1 C px 3 -0.631383 1 C px - 35 -0.620791 6 Cl px 9 -0.599363 1 C pz - 31 0.521373 6 Cl px 23 0.449413 5 H s - 21 -0.405801 4 H s 5 0.307577 1 C pz - 37 0.306397 6 Cl pz 33 -0.258237 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.514565D-01 - MO Center= -5.5D-02, 1.7D-01, -4.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.303372 1 C pz 37 -0.664257 6 Cl pz - 5 -0.652022 1 C pz 7 0.627643 1 C px - 33 0.560071 6 Cl pz 19 -0.428661 3 H s - 3 -0.333195 1 C px 35 -0.332117 6 Cl px - 31 0.281978 6 Cl px 20 -0.259231 3 H s - - - center of mass - -------------- - x = 0.48138489 y = 0.38975784 z = 0.86705768 - - moments of inertia (a.u.) - ------------------ - 870.439431367288 -9.418600047876 -15.649965950839 - -9.418600047876 93.304387612405 -198.591397783764 - -15.649965950839 -198.591397783764 803.906468113034 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.45 1.99 0.43 1.45 1.17 1.41 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.64 0.46 0.18 - 4 H 1 0.72 0.48 0.23 - 5 H 1 0.72 0.48 0.23 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.158928 0.000000 15.668403 - 1 0 1 0 -1.366334 0.000000 14.765466 - 1 0 0 1 -2.306422 0.000000 28.498024 - - 2 2 0 0 -20.066271 0.000000 17.023830 - 2 1 1 0 -2.259463 0.000000 10.015612 - 2 1 0 1 -1.880957 0.000000 21.052913 - 2 0 2 0 -45.574156 0.000000 388.314381 - 2 0 1 1 -10.073989 0.000000 105.179919 - 2 0 0 2 -24.756807 0.000000 65.472446 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.114104 1.564855 0.073626 0.007438 0.044273 0.025983 - 2 F 0.800106 5.151408 2.541261 0.003625 0.001896 0.005258 - 3 H 0.760296 2.153835 1.689353 -0.018531 -0.017825 -0.036822 - 4 H 0.816114 1.727617 -1.699372 -0.001614 -0.008614 0.004739 - 5 H -2.104328 1.311779 0.019360 0.007417 -0.008521 -0.000589 - 6 Cl 0.569411 -2.716445 0.304445 0.001664 -0.011209 0.001431 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 6 energy= -595.634288 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.09098694 1.44119260 0.08437369 2.000 - 2 1.15525710 5.03297917 3.10731953 1.720 - 3 0.74591555 2.23092164 1.67950469 1.300 - 4 0.80748058 1.72407858 -1.69984177 1.300 - 5 -2.10236052 1.31087129 0.01401821 1.300 - 6 0.60279000 -2.54708204 0.36329255 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 180 ) 180 - 2 ( 28, 461 ) 461 - 3 ( 4, 18 ) 18 - 4 ( 11, 164 ) 164 - 5 ( 16, 151 ) 151 - 6 ( 28, 468 ) 468 - number of -cosmo- surface points = 108 - molecular surface = 90.583 angstrom**2 - molecular volume = 55.955 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 188.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 188.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 111 long, buffer is 108 -rtdb_seq_get: "cosmo:qrawe" is 111 long, buffer is 108 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.881D+04 #integrals = 1.777D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6207004752 3.56D-01 1.90D-01 184.8 - 2 -595.6412554989 1.56D-01 7.58D-02 184.9 - 3 -595.6424447198 1.43D-02 9.21D-03 185.0 - 4 -595.6425059616 6.09D-04 4.28D-04 185.1 - 5 -595.6425054469 1.15D-04 9.37D-05 185.1 - 6 -595.6425054401 2.27D-05 1.85D-05 185.2 - 7 -595.6425052463 4.30D-06 3.04D-06 185.3 - 8 -595.6425054374 2.17D-06 1.16D-06 185.4 - 9 -595.6425053274 7.25D-07 3.80D-07 185.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6425053274 - (electrostatic) solvation energy = 595.6425053274 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.642505327432 - One-electron energy = -1003.220439770671 - Two-electron energy = 319.546678050410 - Nuclear repulsion energy = 81.594638152221 - COSMO energy = 6.436618240608 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0555 - 2 -25.8222 - 3 -11.2279 - 4 -10.4460 - 5 -7.9095 - 6 -7.9071 - 7 -7.9071 - 8 -1.2498 - 9 -1.0476 - 10 -0.9225 - 11 -0.6191 - 12 -0.6097 - 13 -0.4511 - 14 -0.4221 - 15 -0.4204 - 16 -0.3569 - 17 -0.3551 - 18 -0.3337 - 19 0.1321 - 20 0.3047 - 21 0.3470 - 22 0.4789 - 23 0.7312 - 24 0.8098 - 25 0.8162 - 26 0.8838 - 27 0.9459 - 28 0.9587 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.249776D+00 - MO Center= 6.1D-01, 2.6D+00, 1.6D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.822354 2 F s 10 -0.252331 2 F s - 11 0.229667 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.047569D+00 - MO Center= 2.1D-01, -7.8D-01, 1.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.498402 6 Cl s 34 0.429882 6 Cl s - 26 -0.401004 6 Cl s 6 0.314862 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.225296D-01 - MO Center= 2.4D-02, 2.8D-01, 5.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.569481 1 C s 34 -0.328711 6 Cl s - 30 -0.288385 6 Cl s 26 0.242717 6 Cl s - 2 0.194759 1 C s 1 -0.186454 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.191271D-01 - MO Center= 4.6D-02, 9.0D-01, 2.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.333738 1 C pz 9 0.275518 1 C pz - 19 0.244856 3 H s 3 0.207639 1 C px - 7 0.170303 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.097381D-01 - MO Center= -1.4D-01, 7.2D-01, -1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.328910 1 C px 7 0.251595 1 C px - 21 0.231986 4 H s 23 -0.218809 5 H s - 5 -0.217581 1 C pz 22 0.169727 4 H s - 9 -0.168219 1 C pz 24 -0.161289 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.511060D-01 - MO Center= 2.5D-01, -7.7D-01, 2.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.489480 6 Cl py 36 0.431247 6 Cl py - 28 -0.232276 6 Cl py 8 -0.207108 1 C py - 4 -0.177169 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.221363D-01 - MO Center= 3.2D-01, -1.2D+00, 2.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.505984 6 Cl pz 37 0.477980 6 Cl pz - 31 0.279512 6 Cl px 35 0.263983 6 Cl px - 29 -0.236375 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.204115D-01 - MO Center= 3.0D-01, -1.3D+00, 1.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.505121 6 Cl px 35 0.477636 6 Cl px - 33 -0.280782 6 Cl pz 37 -0.265529 6 Cl pz - 27 -0.235849 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.569101D-01 - MO Center= 6.1D-01, 2.7D+00, 1.6D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.574821 2 F px 12 0.457066 2 F px - 18 -0.282327 2 F pz 14 -0.225106 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.551368D-01 - MO Center= 6.1D-01, 2.6D+00, 1.6D+00, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.479600 2 F pz 14 0.377460 2 F pz - 17 -0.324066 2 F py 16 0.268487 2 F px - 13 -0.264423 2 F py 12 0.212055 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.336980D-01 - MO Center= 5.5D-01, 2.3D+00, 1.5D+00, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.493469 2 F py 13 0.401878 2 F py - 18 0.298621 2 F pz 6 0.297092 1 C s - 20 -0.266041 3 H s 14 0.242137 2 F pz - 9 0.202872 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.321494D-01 - MO Center= 5.0D-02, 2.3D-01, 9.0D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.824204 1 C py 36 0.573131 6 Cl py - 6 -0.401465 1 C s 4 0.389358 1 C py - 32 0.284122 6 Cl py 34 0.275822 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.046526D-01 - MO Center= -3.4D-01, 7.9D-01, -4.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.046208 1 C s 24 -1.379924 5 H s - 22 -1.360623 4 H s 9 -0.601183 1 C pz - 7 -0.378498 1 C px 20 -0.223449 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.469990D-01 - MO Center= -3.2D-01, 8.0D-01, -4.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.547498 4 H s 24 -1.528954 5 H s - 7 -1.245086 1 C px 9 0.743931 1 C pz - 3 -0.248868 1 C px 8 -0.177521 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.788905D-01 - MO Center= 4.2D-01, 1.1D+00, 9.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.420663 3 H s 9 -1.261633 1 C pz - 6 -1.137488 1 C s 7 -0.682359 1 C px - 8 -0.513114 1 C py 24 -0.386335 5 H s - 22 -0.367824 4 H s 15 -0.348298 2 F s - 17 0.311138 2 F py 5 -0.191936 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.311620D-01 - MO Center= 3.8D-01, -1.7D+00, 2.2D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.706324 6 Cl s 34 -1.648666 6 Cl s - 32 -0.467143 6 Cl py 26 -0.391793 6 Cl s - 36 0.349711 6 Cl py 6 -0.198392 1 C s - 8 -0.166417 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.098361D-01 - MO Center= 2.6D-01, -9.5D-01, 1.9D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.985405 6 Cl pz 37 -0.879885 6 Cl pz - 31 0.466552 6 Cl px 9 -0.444352 1 C pz - 35 -0.410463 6 Cl px 19 0.286037 3 H s - 29 -0.286573 6 Cl pz 36 -0.251881 6 Cl py - 5 0.242388 1 C pz 32 0.231604 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.161887D-01 - MO Center= 2.8D-01, -1.0D+00, 1.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.998989 6 Cl px 35 -0.903993 6 Cl px - 33 -0.507383 6 Cl pz 37 0.460367 6 Cl pz - 7 -0.410492 1 C px 27 -0.289808 6 Cl px - 23 -0.231280 5 H s 21 0.221860 4 H s - 3 0.218446 1 C px 9 0.205391 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.838081D-01 - MO Center= 1.5D-01, -5.7D-01, 9.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.356158 6 Cl py 34 1.049539 6 Cl s - 32 -0.988666 6 Cl py 8 0.907649 1 C py - 30 -0.758847 6 Cl s 4 -0.354366 1 C py - 35 -0.303107 6 Cl px 28 0.273443 6 Cl py - 31 0.238783 6 Cl px 21 -0.227821 4 H s - - Vector 27 Occ=0.000000D+00 E= 9.458573D-01 - MO Center= 9.4D-02, 4.0D-01, 2.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.229541 1 C px 9 -0.706335 1 C pz - 3 -0.628894 1 C px 35 -0.575674 6 Cl px - 23 0.454076 5 H s 21 -0.444784 4 H s - 31 0.433263 6 Cl px 5 0.364703 1 C pz - 37 0.338133 6 Cl pz 33 -0.256320 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.587308D-01 - MO Center= -4.8D-02, 2.7D-01, -6.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.309810 1 C pz 7 0.740913 1 C px - 5 -0.664666 1 C pz 37 -0.609137 6 Cl pz - 33 0.459002 6 Cl pz 19 -0.431573 3 H s - 3 -0.389024 1 C px 35 -0.336554 6 Cl px - 21 0.269876 4 H s 20 -0.268371 3 H s - - - center of mass - -------------- - x = 0.59981695 y = 0.42254100 z = 1.05440460 - - moments of inertia (a.u.) - ------------------ - 847.653091091449 -38.017989774449 -31.981609779191 - -38.017989774449 136.203771362854 -236.322352213428 - -31.981609779191 -236.322352213428 749.473259396702 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.48 1.21 1.48 - 2 F 9 9.82 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.65 0.45 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.93 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.420821 0.000000 19.549858 - 1 0 1 0 -2.083821 0.000000 15.909445 - 1 0 0 1 -2.882165 0.000000 34.641772 - - 2 2 0 0 -20.652532 0.000000 23.866625 - 2 1 1 0 -4.076438 0.000000 25.741956 - 2 1 0 1 -3.318320 0.000000 35.835238 - 2 0 2 0 -44.069045 0.000000 360.397630 - 2 0 1 1 -12.794860 0.000000 126.585110 - 2 0 0 2 -27.762990 0.000000 94.895705 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.090987 1.441193 0.084374 0.007603 0.045772 0.025584 - 2 F 1.155257 5.032979 3.107320 -0.000068 0.004478 0.000004 - 3 H 0.745916 2.230922 1.679505 -0.012637 -0.024819 -0.028431 - 4 H 0.807481 1.724079 -1.699842 -0.000246 -0.004672 0.002865 - 5 H -2.102361 1.310871 0.014018 0.003922 -0.005278 0.000216 - 6 Cl 0.602790 -2.547082 0.363293 0.001426 -0.015480 -0.000239 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 7 energy= -595.642505 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.08213256 1.38242266 0.08347279 2.000 - 2 1.53531749 4.82439206 3.68544121 1.720 - 3 0.73719766 2.26314652 1.67891653 1.300 - 4 0.79815392 1.72176490 -1.70174540 1.300 - 5 -2.09865911 1.31001664 0.00709194 1.300 - 6 0.62931295 -2.41841870 0.43635897 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 190 ) 190 - 2 ( 29, 482 ) 482 - 3 ( 2, 6 ) 6 - 4 ( 11, 167 ) 167 - 5 ( 16, 155 ) 155 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 107 - molecular surface = 92.010 angstrom**2 - molecular volume = 56.824 angstrom**3 - G(cav/disp) = 1.320 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 189.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 189.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.846D+04 #integrals = 1.774D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6137391222 4.61D-01 2.36D-01 186.0 - 2 -595.6471155186 1.81D-01 9.03D-02 186.1 - 3 -595.6486575807 1.46D-02 9.25D-03 186.2 - 4 -595.6487076119 5.89D-04 4.72D-04 186.3 - 5 -595.6487068435 1.14D-04 9.68D-05 186.4 - 6 -595.6487073797 2.29D-05 1.82D-05 186.4 - 7 -595.6487071739 1.90D-06 1.59D-06 186.5 - 8 -595.6487070163 1.14D-06 5.23D-07 186.6 - 9 -595.6487069734 1.42D-06 7.87D-07 186.7 - 10 -595.6487069815 7.70D-07 3.62D-07 186.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6487069815 - (electrostatic) solvation energy = 595.6487069815 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.648706981465 - One-electron energy = -1003.798044864294 - Two-electron energy = 319.776597438182 - Nuclear repulsion energy = 81.934735689791 - COSMO energy = 6.438004754857 + Total SCF energy = -594.907527258772 + One-electron energy = -1085.598216342924 + Two-electron energy = 360.438809619761 + Nuclear repulsion energy = 123.004005827837 + COSMO energy = 7.247873636554 Time for solution = 0.8s @@ -86884,241 +62400,257 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -104.0676 - 2 -25.8139 - 3 -11.2227 - 4 -10.4591 - 5 -7.9227 - 6 -7.9199 - 7 -7.9198 - 8 -1.2401 - 9 -1.0665 - 10 -0.9179 - 11 -0.6112 - 12 -0.6070 - 13 -0.4673 - 14 -0.4299 - 15 -0.4281 - 16 -0.3494 - 17 -0.3489 - 18 -0.3306 - 19 0.1459 - 20 0.3068 - 21 0.3460 - 22 0.4817 - 23 0.7300 - 24 0.8084 - 25 0.8126 - 26 0.8721 - 27 0.9465 - 28 0.9618 + 1 -104.0452 + 2 -25.8103 + 3 -11.0429 + 4 -10.4652 + 5 -7.9311 + 6 -7.9211 + 7 -7.9207 + 8 -1.3755 + 9 -1.2701 + 10 -0.8464 + 11 -0.7330 + 12 -0.7219 + 13 -0.5375 + 14 -0.4056 + 15 -0.3822 + 16 -0.3619 + 17 -0.3501 + 18 -0.2396 + 19 0.3241 + 20 0.3753 + 21 0.4156 + 22 0.5660 + 23 0.7417 + 24 0.7949 + 25 0.8201 + 26 0.8351 + 27 0.9034 + 28 1.0720 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.240140D+00 - MO Center= 8.1D-01, 2.5D+00, 1.9D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.375535D+00 + MO Center= -3.6D-02, 4.6D-01, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.824733 2 F s 10 -0.252798 2 F s - 11 0.229862 2 F s + 6 0.390870 1 C s 30 0.358658 6 Cl s + 15 0.321791 2 F s 26 -0.283258 6 Cl s + 1 -0.159049 1 C s - Vector 9 Occ=2.000000D+00 E=-1.066484D+00 - MO Center= 2.3D-01, -7.4D-01, 1.7D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.270078D+00 + MO Center= -1.9D-02, 1.5D+00, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.502615 6 Cl s 34 0.419952 6 Cl s - 26 -0.402219 6 Cl s 6 0.317565 1 C s + 15 0.708701 2 F s 6 -0.245684 1 C s + 30 -0.238928 6 Cl s 10 -0.221398 2 F s + 11 0.202773 2 F s 26 0.187382 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.178628D-01 - MO Center= 2.6D-02, 2.9D-01, 6.2D-02, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-8.464221D-01 + MO Center= 3.1D-02, 9.6D-02, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.580650 1 C s 34 -0.331531 6 Cl s - 30 -0.289075 6 Cl s 26 0.241243 6 Cl s - 2 0.188944 1 C s 1 -0.186148 1 C s + 34 -0.576823 6 Cl s 6 0.537964 1 C s + 30 -0.392703 6 Cl s 26 0.313505 6 Cl s + 15 -0.222847 2 F s 19 0.196962 3 H s - Vector 11 Occ=2.000000D+00 E=-6.111536D-01 - MO Center= 6.2D-02, 8.3D-01, 2.7D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-7.329649D-01 + MO Center= -3.0D-01, 3.3D-01, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.331647 1 C pz 9 0.282538 1 C pz - 19 0.241676 3 H s 3 0.196089 1 C px - 7 0.165983 1 C px + 3 0.332174 1 C px 31 0.276339 6 Cl px + 23 -0.236983 5 H s 7 0.229361 1 C px - Vector 12 Occ=2.000000D+00 E=-6.070128D-01 - MO Center= -1.4D-01, 6.7D-01, -1.6D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-7.219199D-01 + MO Center= 1.5D-02, 3.3D-01, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.327623 1 C px 7 0.257408 1 C px - 21 0.225331 4 H s 23 -0.217137 5 H s - 5 -0.207627 1 C pz 22 0.165380 4 H s - 9 -0.164423 1 C pz 24 -0.160155 5 H s + 5 0.305618 1 C pz 33 0.278955 6 Cl pz + 9 0.217607 1 C pz 21 -0.217786 4 H s + 6 -0.215982 1 C s 34 0.216535 6 Cl s - Vector 13 Occ=2.000000D+00 E=-4.673127D-01 - MO Center= 2.4D-01, -7.4D-01, 2.0D-01, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.375147D-01 + MO Center= -3.1D-02, 1.8D-01, -6.3D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.489734 6 Cl py 36 0.407529 6 Cl py - 28 -0.231664 6 Cl py 8 -0.222440 1 C py - 4 -0.203140 1 C py + 32 0.429207 6 Cl py 34 -0.332009 6 Cl s + 4 -0.268631 1 C py 28 -0.199395 6 Cl py + 8 -0.192179 1 C py 36 0.186848 6 Cl py + 33 -0.156463 6 Cl pz 5 0.155619 1 C pz - Vector 14 Occ=2.000000D+00 E=-4.298522D-01 - MO Center= 3.3D-01, -1.1D+00, 2.6D-01, r^2= 1.7D+00 + Vector 14 Occ=2.000000D+00 E=-4.055836D-01 + MO Center= 1.1D-01, 1.7D-01, 2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.510280 6 Cl pz 37 0.473561 6 Cl pz - 31 0.272695 6 Cl px 35 0.252943 6 Cl px - 29 -0.237342 6 Cl pz + 33 0.447460 6 Cl pz 37 0.412259 6 Cl pz + 17 0.237102 2 F py 36 0.215681 6 Cl py + 29 -0.203602 6 Cl pz 13 0.193427 2 F py + 32 0.192708 6 Cl py 18 0.174809 2 F pz + 22 0.165859 4 H s 31 0.159647 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.281345D-01 - MO Center= 3.1D-01, -1.2D+00, 2.1D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.821729D-01 + MO Center= 6.1D-02, 6.3D-01, 3.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.508736 6 Cl px 35 0.473017 6 Cl px - 33 -0.278461 6 Cl pz 37 -0.258924 6 Cl pz - 27 -0.236525 6 Cl px + 35 -0.416368 6 Cl px 31 -0.403252 6 Cl px + 16 0.380452 2 F px 12 0.307475 2 F px + 37 0.195788 6 Cl pz 7 0.187430 1 C px + 33 0.185430 6 Cl pz 27 0.181856 6 Cl px + 20 0.175436 3 H s 9 -0.172523 1 C pz - Vector 16 Occ=2.000000D+00 E=-3.494064D-01 - MO Center= 8.1D-01, 2.6D+00, 1.9D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.618806D-01 + MO Center= -1.5D-02, 2.0D+00, 6.2D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.563258 2 F px 12 0.447291 2 F px - 18 -0.305129 2 F pz 14 -0.242459 2 F pz + 18 0.491836 2 F pz 20 0.453146 3 H s + 14 0.389919 2 F pz 17 -0.355692 2 F py + 6 -0.308614 1 C s 13 -0.290412 2 F py + 8 -0.198228 1 C py - Vector 17 Occ=2.000000D+00 E=-3.489069D-01 - MO Center= 8.1D-01, 2.5D+00, 1.9D+00, r^2= 4.6D-01 + Vector 17 Occ=2.000000D+00 E=-3.500856D-01 + MO Center= -1.3D-02, 1.1D+00, 3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.411143 2 F py 18 -0.412486 2 F pz - 13 0.329032 2 F py 14 -0.325384 2 F pz - 16 -0.273158 2 F px 12 -0.215994 2 F px + 16 0.487308 2 F px 12 0.385597 2 F px + 35 0.343300 6 Cl px 31 0.312169 6 Cl px + 20 0.273586 3 H s 24 0.227556 5 H s + 22 -0.188383 4 H s 6 -0.180810 1 C s + 3 -0.175027 1 C px 23 0.160861 5 H s - Vector 18 Occ=2.000000D+00 E=-3.305708D-01 - MO Center= 7.4D-01, 2.3D+00, 1.8D+00, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-2.395633D-01 + MO Center= -1.2D-03, 1.2D+00, 3.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.443019 2 F py 13 0.361723 2 F py - 18 0.358957 2 F pz 20 -0.319348 3 H s - 6 0.313905 1 C s 14 0.293722 2 F pz - 9 0.211259 1 C pz + 17 0.440100 2 F py 6 0.404934 1 C s + 36 -0.340101 6 Cl py 13 0.332016 2 F py + 18 0.322473 2 F pz 4 0.254407 1 C py + 9 0.250199 1 C pz 14 0.243826 2 F pz + 32 -0.241627 6 Cl py 5 0.195522 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.458656D-01 - MO Center= 7.5D-02, 9.7D-02, 1.0D-01, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 3.240509D-01 + MO Center= -1.8D-01, 1.4D-01, -5.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.856114 1 C py 36 0.668424 6 Cl py - 6 -0.570853 1 C s 4 0.366595 1 C py - 34 0.365296 6 Cl s 32 0.298845 6 Cl py + 6 3.057001 1 C s 22 -1.275188 4 H s + 24 -1.257791 5 H s 34 -1.149789 6 Cl s + 36 -0.724280 6 Cl py 8 -0.688590 1 C py + 37 0.577935 6 Cl pz 35 0.311877 6 Cl px + 9 -0.288428 1 C pz 30 0.209728 6 Cl s - Vector 20 Occ=0.000000D+00 E= 3.067714D-01 - MO Center= -3.5D-01, 7.9D-01, -4.3D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.753280D-01 + MO Center= -3.6D-01, 2.7D-01, -7.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.020744 1 C s 24 -1.384746 5 H s - 22 -1.365647 4 H s 9 -0.626732 1 C pz - 7 -0.403192 1 C px 20 -0.191880 3 H s - 30 0.164613 6 Cl s 8 0.158269 1 C py + 22 1.960416 4 H s 24 -1.909241 5 H s + 9 1.474581 1 C pz 7 -1.233171 1 C px + 6 1.037744 1 C s 34 -0.665317 6 Cl s + 36 -0.489585 6 Cl py 8 -0.441146 1 C py + 20 -0.408984 3 H s 35 0.343102 6 Cl px - Vector 21 Occ=0.000000D+00 E= 3.459768D-01 - MO Center= -3.2D-01, 7.9D-01, -4.4D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 4.156245D-01 + MO Center= -2.0D-01, -8.7D-02, 1.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.542677 4 H s 24 -1.523330 5 H s - 7 -1.247713 1 C px 9 0.744357 1 C pz - 3 -0.245232 1 C px 8 -0.180352 1 C py + 34 2.253047 6 Cl s 6 -1.687697 1 C s + 36 1.636874 6 Cl py 24 -1.430770 5 H s + 7 -1.320261 1 C px 8 1.040820 1 C py + 37 -0.887322 6 Cl pz 9 -0.792865 1 C pz + 35 -0.604407 6 Cl px 20 0.594475 3 H s - Vector 22 Occ=0.000000D+00 E= 4.816847D-01 - MO Center= 3.9D-01, 1.1D+00, 8.8D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 5.660389D-01 + MO Center= 8.7D-02, 5.1D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.280759 3 H s 9 -1.196488 1 C pz - 6 -1.065109 1 C s 7 -0.634739 1 C px - 8 -0.525238 1 C py 24 -0.350463 5 H s - 22 -0.344162 4 H s 15 -0.308312 2 F s - 17 0.260107 2 F py 5 -0.203800 1 C pz + 20 4.651693 3 H s 6 -2.786753 1 C s + 8 -1.600199 1 C py 9 -1.533719 1 C pz + 7 -0.867223 1 C px 30 -0.643015 6 Cl s + 15 -0.620727 2 F s 24 -0.477702 5 H s + 36 -0.304894 6 Cl py 22 -0.301561 4 H s - Vector 23 Occ=0.000000D+00 E= 7.299599D-01 - MO Center= 4.0D-01, -1.6D+00, 2.7D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.417291D-01 + MO Center= -2.1D-01, 3.0D-01, -3.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.695906 6 Cl s 34 -1.671332 6 Cl s - 32 -0.492601 6 Cl py 26 -0.384774 6 Cl s - 36 0.340483 6 Cl py 8 -0.212385 1 C py - 6 -0.179669 1 C s + 20 1.152720 3 H s 6 -1.014092 1 C s + 36 -0.819975 6 Cl py 32 0.645770 6 Cl py + 9 -0.627219 1 C pz 24 0.559207 5 H s + 37 0.547125 6 Cl pz 22 0.510804 4 H s + 30 0.497099 6 Cl s 33 -0.489777 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.083799D-01 - MO Center= 2.9D-01, -9.8D-01, 2.3D-01, r^2= 2.4D+00 + Vector 24 Occ=0.000000D+00 E= 7.948824D-01 + MO Center= 4.4D-02, 9.0D-04, -1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.008583 6 Cl pz 37 -0.910621 6 Cl pz - 31 0.462483 6 Cl px 35 -0.410394 6 Cl px - 9 -0.350582 1 C pz 29 -0.292178 6 Cl pz - 36 -0.292188 6 Cl py 32 0.266026 6 Cl py - 19 0.262188 3 H s 5 0.206864 1 C pz + 31 0.603760 6 Cl px 8 -0.559840 1 C py + 33 0.558386 6 Cl pz 7 -0.543112 1 C px + 9 -0.510212 1 C pz 35 -0.431758 6 Cl px + 32 0.417500 6 Cl py 19 0.361084 3 H s + 37 -0.361212 6 Cl pz 36 -0.354256 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.125558D-01 - MO Center= 3.0D-01, -1.0D+00, 2.1D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 8.201286D-01 + MO Center= 2.7D-01, -7.6D-01, -3.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.018265 6 Cl px 35 -0.929068 6 Cl px - 33 -0.508462 6 Cl pz 37 0.465647 6 Cl pz - 7 -0.336585 1 C px 27 -0.294488 6 Cl px - 23 -0.214819 5 H s 21 0.205743 4 H s - 3 0.193753 1 C px 9 0.168740 1 C pz + 34 1.906900 6 Cl s 30 -1.177185 6 Cl s + 20 -1.002285 3 H s 37 -0.971434 6 Cl pz + 8 0.915471 1 C py 32 0.689505 6 Cl py + 33 0.524530 6 Cl pz 6 0.495721 1 C s + 22 -0.481989 4 H s 9 0.416892 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.720723D-01 - MO Center= 1.8D-01, -5.9D-01, 1.3D-01, r^2= 3.2D+00 + Vector 26 Occ=0.000000D+00 E= 8.350537D-01 + MO Center= -2.2D-01, -5.5D-01, 3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.421719 6 Cl py 34 1.198843 6 Cl s - 8 0.994004 1 C py 32 -0.970125 6 Cl py - 30 -0.818603 6 Cl s 4 -0.362308 1 C py - 35 -0.350664 6 Cl px 28 0.268503 6 Cl py - 31 0.261059 6 Cl px 37 -0.246035 6 Cl pz + 35 1.253615 6 Cl px 34 -1.049901 6 Cl s + 31 -0.902116 6 Cl px 24 0.786569 5 H s + 30 0.613805 6 Cl s 33 0.570274 6 Cl pz + 20 0.510934 3 H s 8 -0.494271 1 C py + 37 -0.411148 6 Cl pz 22 -0.273655 4 H s - Vector 27 Occ=0.000000D+00 E= 9.464767D-01 - MO Center= 9.5D-02, 4.4D-01, 2.1D-01, r^2= 2.7D+00 + Vector 27 Occ=0.000000D+00 E= 9.033613D-01 + MO Center= 4.2D-01, 3.3D-01, 4.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.256803 1 C px 9 -0.705973 1 C pz - 3 -0.645800 1 C px 35 -0.567051 6 Cl px - 23 0.468586 5 H s 21 -0.451904 4 H s - 31 0.392545 6 Cl px 5 0.362288 1 C pz - 37 0.325012 6 Cl pz 33 -0.226603 6 Cl pz + 20 3.444671 3 H s 34 -2.223129 6 Cl s + 6 -1.304650 1 C s 30 1.188318 6 Cl s + 36 -1.170221 6 Cl py 15 -0.736978 2 F s + 33 0.514903 6 Cl pz 8 -0.491359 1 C py + 37 -0.398161 6 Cl pz 7 0.339593 1 C px - Vector 28 Occ=0.000000D+00 E= 9.617672D-01 - MO Center= -6.1D-02, 3.2D-01, -6.7D-02, r^2= 2.6D+00 + Vector 28 Occ=0.000000D+00 E= 1.072046D+00 + MO Center= -2.0D-01, 7.6D-01, -7.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.346531 1 C pz 7 0.733818 1 C px - 5 -0.686155 1 C pz 37 -0.583527 6 Cl pz - 19 -0.443951 3 H s 33 0.400079 6 Cl pz - 3 -0.384632 1 C px 35 -0.305087 6 Cl px - 21 0.291449 4 H s 23 0.274570 5 H s + 7 1.768405 1 C px 9 -1.667618 1 C pz + 24 0.997063 5 H s 22 -0.858078 4 H s + 20 -0.594029 3 H s 21 -0.559774 4 H s + 5 0.543201 1 C pz 3 -0.467952 1 C px + 23 0.416087 5 H s 34 0.408970 6 Cl s center of mass -------------- - x = 0.71925059 y = 0.42051800 z = 1.25034591 + x = 0.07714619 y = 0.77555178 z = 0.42318219 moments of inertia (a.u.) ------------------ - 830.008583475606 -65.566426390533 -54.838775389361 - -65.566426390533 191.340176328628 -266.884917672705 - -54.838775389361 -266.884917672705 695.970521796055 + 338.560237249232 27.093627635366 -5.842839939973 + 27.093627635366 47.418787907121 -43.647882995839 + -5.842839939973 -43.647882995839 314.747822173630 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.50 1.23 1.54 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.67 0.44 0.23 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 + 1 C 6 6.94 1.99 0.42 2.17 1.09 1.26 + 2 F 9 9.79 1.98 0.42 2.50 1.55 3.33 + 3 H 1 0.63 0.63 0.01 + 4 H 1 0.82 0.51 0.31 + 5 H 1 0.82 0.57 0.25 + 6 Cl 17 17.00 2.00 1.96 5.91 1.11 3.22 0.87 1.93 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -87127,19 +62659,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.732256 0.000000 23.460075 - 1 0 1 0 -2.356312 0.000000 15.895875 - 1 0 0 1 -3.453290 0.000000 41.072173 + 1 1 0 0 -0.224086 0.000000 1.751321 + 1 0 1 0 -2.525862 0.000000 27.001780 + 1 0 0 1 -1.264077 0.000000 12.675880 - 2 2 0 0 -21.524162 0.000000 33.572744 - 2 1 1 0 -5.662773 0.000000 40.401834 - 2 1 0 1 -5.181052 0.000000 55.416629 - 2 0 2 0 -41.937904 0.000000 330.170566 - 2 0 1 1 -14.892320 0.000000 143.651329 - 2 0 0 2 -31.300373 0.000000 131.235802 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -18.967271 0.000000 8.334113 + 2 1 1 0 0.711361 0.000000 -11.609088 + 2 1 0 1 -0.808954 0.000000 3.621869 + 2 0 2 0 -33.031202 0.000000 166.375319 + 2 0 1 1 -3.347514 0.000000 30.077085 + 2 0 0 2 -20.706054 0.000000 25.778935 NWChem Gradients Module ----------------------- @@ -87156,4088 +62685,75 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.082133 1.382423 0.083473 0.004896 0.033393 0.015922 - 2 F 1.535317 4.824392 3.685441 0.000265 0.007688 0.002135 - 3 H 0.737198 2.263147 1.678917 -0.008404 -0.021328 -0.020093 - 4 H 0.798154 1.721765 -1.701745 -0.000413 -0.003667 0.002809 - 5 H -2.098659 1.310017 0.007092 0.003468 -0.004359 0.000534 - 6 Cl 0.629313 -2.418419 0.436359 0.000188 -0.011726 -0.001308 + 1 C -0.467744 1.062907 -0.677144 0.357962 0.106855 0.849121 + 2 F -0.033896 3.893023 1.257643 -0.018039 -0.231861 -0.144707 + 3 H 0.052221 1.791302 0.336010 -0.272210 -0.509691 -0.475316 + 4 H 0.529560 0.949255 -2.289295 0.016906 -0.066275 0.090159 + 5 H -2.084340 0.655538 -0.219265 0.229271 -0.064791 0.038650 + 6 Cl 0.374436 -1.047586 0.446618 -0.313890 0.765764 -0.357906 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 8 energy= -595.648707 - string: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.07327254 1.33095824 0.08663562 2.000 - 2 1.89501935 4.57974680 4.23546134 1.720 - 3 0.73627076 2.28509288 1.68382165 1.300 - 4 0.79215687 1.72088969 -1.70565900 1.300 - 5 -2.09919911 1.31029177 -0.00062795 1.300 - 6 0.69241972 -2.31283776 0.53263584 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 196 ) 196 - 2 ( 29, 500 ) 500 - 3 ( 0, 0 ) 0 - 4 ( 11, 167 ) 167 - 5 ( 16, 158 ) 158 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 105 - molecular surface = 93.097 angstrom**2 - molecular volume = 57.469 angstrom**3 - G(cav/disp) = 1.325 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 191.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 191.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.806D+04 #integrals = 1.750D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6004827173 5.59D-01 2.73D-01 187.4 - 2 -595.6488456368 1.94D-01 9.96D-02 187.5 - 3 -595.6506933592 1.33D-02 6.70D-03 187.5 - 4 -595.6507267838 5.56D-04 4.64D-04 187.6 - 5 -595.6507258462 1.09D-04 9.33D-05 187.7 - 6 -595.6507263613 2.07D-05 1.66D-05 187.8 - 7 -595.6507259078 4.14D-06 2.82D-06 187.8 - 8 -595.6507260679 1.89D-06 8.27D-07 187.9 - 9 -595.6507260086 2.89D-07 1.15D-07 188.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6507260086 - (electrostatic) solvation energy = 595.6507260086 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650726008631 - One-electron energy = -1003.852748187311 - Two-electron energy = 319.762699068079 - Nuclear repulsion energy = 82.020769530757 - COSMO energy = 6.418553579845 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0755 - 2 -25.8067 - 3 -11.2228 - 4 -10.4680 - 5 -7.9317 - 6 -7.9285 - 7 -7.9285 - 8 -1.2323 - 9 -1.0819 - 10 -0.9141 - 11 -0.6064 - 12 -0.6052 - 13 -0.4822 - 14 -0.4339 - 15 -0.4328 - 16 -0.3430 - 17 -0.3429 - 18 -0.3271 - 19 0.1593 - 20 0.3072 - 21 0.3429 - 22 0.4570 - 23 0.7295 - 24 0.8083 - 25 0.8096 - 26 0.8650 - 27 0.9494 - 28 0.9655 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.232283D+00 - MO Center= 1.0D+00, 2.4D+00, 2.2D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.828486 2 F s 10 -0.253286 2 F s - 11 0.229684 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081909D+00 - MO Center= 2.5D-01, -6.9D-01, 2.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.504468 6 Cl s 34 0.408758 6 Cl s - 26 -0.401769 6 Cl s 6 0.320741 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.141298D-01 - MO Center= 3.5D-02, 2.8D-01, 7.2D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.584803 1 C s 34 -0.337029 6 Cl s - 30 -0.291743 6 Cl s 26 0.241937 6 Cl s - 1 -0.184931 1 C s 2 0.184254 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.063759D-01 - MO Center= 3.3D-02, 7.5D-01, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.304213 1 C pz 9 0.264903 1 C pz - 19 0.236194 3 H s 3 0.223057 1 C px - 7 0.190760 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.051597D-01 - MO Center= -9.1D-02, 6.3D-01, -1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.302575 1 C px 7 0.243071 1 C px - 5 -0.235630 1 C pz 21 0.230466 4 H s - 23 -0.199009 5 H s 9 -0.193194 1 C pz - 22 0.168645 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.822361D-01 - MO Center= 2.6D-01, -6.8D-01, 2.2D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.482583 6 Cl py 36 0.377859 6 Cl py - 8 -0.236804 1 C py 28 -0.227564 6 Cl py - 4 -0.223937 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.338847D-01 - MO Center= 3.6D-01, -1.1D+00, 3.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.507791 6 Cl pz 37 0.466038 6 Cl pz - 31 0.266979 6 Cl px 35 0.244948 6 Cl px - 29 -0.235391 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.328164D-01 - MO Center= 3.3D-01, -1.1D+00, 2.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.507062 6 Cl px 35 0.466308 6 Cl px - 33 -0.279778 6 Cl pz 37 -0.257344 6 Cl pz - 27 -0.235013 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.430417D-01 - MO Center= 1.0D+00, 2.4D+00, 2.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.561066 2 F px 12 0.444986 2 F px - 18 -0.310993 2 F pz 14 -0.246701 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.429314D-01 - MO Center= 1.0D+00, 2.4D+00, 2.2D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.495158 2 F py 13 0.393273 2 F py - 18 -0.333863 2 F pz 14 -0.264192 2 F pz - 16 -0.242864 2 F px 12 -0.192343 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.271279D-01 - MO Center= 9.3D-01, 2.3D+00, 2.1D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.422100 2 F pz 17 0.375439 2 F py - 14 0.342800 2 F pz 20 -0.333407 3 H s - 13 0.304326 2 F py 6 0.301280 1 C s - 9 0.200152 1 C pz 16 0.190009 2 F px - 12 0.154422 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.593149D-01 - MO Center= 1.0D-01, 6.2D-03, 1.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.874862 1 C py 36 0.744878 6 Cl py - 6 -0.738411 1 C s 34 0.447889 6 Cl s - 4 0.348159 1 C py 32 0.304787 6 Cl py - 7 -0.168643 1 C px 35 -0.154817 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.072016D-01 - MO Center= -3.4D-01, 7.9D-01, -4.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.989726 1 C s 24 -1.376099 5 H s - 22 -1.356571 4 H s 9 -0.627788 1 C pz - 7 -0.413871 1 C px 8 0.229810 1 C py - 20 -0.203346 3 H s 30 0.175094 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.429147D-01 - MO Center= -3.2D-01, 7.9D-01, -4.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.526333 4 H s 24 -1.507555 5 H s - 7 -1.240718 1 C px 9 0.740548 1 C pz - 3 -0.243821 1 C px 8 -0.178234 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.570007D-01 - MO Center= 3.8D-01, 1.2D+00, 8.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.118568 3 H s 9 -1.130120 1 C pz - 6 -0.954933 1 C s 7 -0.597800 1 C px - 8 -0.515261 1 C py 24 -0.348841 5 H s - 22 -0.340291 4 H s 15 -0.234876 2 F s - 5 -0.213114 1 C pz 18 0.197075 2 F pz - - Vector 23 Occ=0.000000D+00 E= 7.294518D-01 - MO Center= 4.4D-01, -1.6D+00, 3.3D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.703171 6 Cl s 30 1.694613 6 Cl s - 32 -0.502760 6 Cl py 26 -0.380410 6 Cl s - 36 0.316932 6 Cl py 8 -0.248454 1 C py - 28 0.151831 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.083003D-01 - MO Center= 3.3D-01, -1.0D+00, 2.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.035895 6 Cl pz 37 -0.948436 6 Cl pz - 31 0.445029 6 Cl px 35 -0.401471 6 Cl px - 36 -0.301706 6 Cl py 29 -0.299013 6 Cl pz - 32 0.285158 6 Cl py 9 -0.273287 1 C pz - 19 0.233676 3 H s 5 0.176063 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.096346D-01 - MO Center= 3.3D-01, -1.0D+00, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.038859 6 Cl px 35 -0.955767 6 Cl px - 33 -0.491756 6 Cl pz 37 0.453735 6 Cl pz - 27 -0.299720 6 Cl px 7 -0.278958 1 C px - 23 -0.206659 5 H s 21 0.190372 4 H s - 3 0.176573 1 C px 32 0.169329 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.650130D-01 - MO Center= 2.3D-01, -6.6D-01, 1.9D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.492557 6 Cl py 34 1.312060 6 Cl s - 8 1.013830 1 C py 32 -0.982390 6 Cl py - 30 -0.862095 6 Cl s 35 -0.375486 6 Cl px - 4 -0.332245 1 C py 6 -0.302252 1 C s - 37 -0.275856 6 Cl pz 28 0.272506 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.493947D-01 - MO Center= 9.6D-02, 4.5D-01, 2.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.261185 1 C px 9 -0.728694 1 C pz - 3 -0.651459 1 C px 35 -0.559378 6 Cl px - 23 0.470643 5 H s 21 -0.463321 4 H s - 5 0.376846 1 C pz 31 0.359695 6 Cl px - 37 0.326105 6 Cl pz 33 -0.210522 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.655179D-01 - MO Center= -5.8D-02, 3.6D-01, -6.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.353827 1 C pz 7 0.750958 1 C px - 5 -0.691995 1 C pz 37 -0.552831 6 Cl pz - 19 -0.469755 3 H s 3 -0.389948 1 C px - 33 0.345408 6 Cl pz 35 -0.294467 6 Cl px - 21 0.290552 4 H s 23 0.283671 5 H s - - - center of mass - -------------- - x = 0.85172244 y = 0.39802391 z = 1.45105937 - - moments of inertia (a.u.) - ------------------ - 817.185152747292 -84.619432822674 -79.930531636654 - -84.619432822674 251.977086918666 -287.896717961849 - -79.930531636654 -287.896717961849 646.462168453608 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.44 0.25 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.49 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -2.066085 0.000000 27.815903 - 1 0 1 0 -2.476995 0.000000 15.201503 - 1 0 0 1 -4.026625 0.000000 47.671310 - - 2 2 0 0 -22.619079 0.000000 46.078908 - 2 1 1 0 -6.946919 0.000000 50.593615 - 2 1 0 1 -7.356111 0.000000 78.358089 - 2 0 2 0 -39.818116 0.000000 300.232116 - 2 0 1 1 -16.581264 0.000000 155.237225 - 2 0 0 2 -35.307085 0.000000 172.064674 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.073273 1.330958 0.086636 0.001820 0.013360 0.006496 - 2 F 1.895019 4.579747 4.235461 0.002839 0.008264 0.007367 - 3 H 0.736271 2.285093 1.683822 -0.004419 -0.011668 -0.011465 - 4 H 0.792157 1.720890 -1.705659 0.000172 -0.001972 -0.000280 - 5 H -2.099199 1.310292 -0.000628 0.000134 -0.002446 -0.000405 - 6 Cl 0.692420 -2.312838 0.532636 -0.000546 -0.005538 -0.001712 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 9 energy= -595.650726 - string: running bead 10 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.07361382 1.30019569 0.07990705 2.000 - 2 2.21605032 4.44574124 4.73389298 1.720 - 3 0.72314874 2.34204103 1.68147463 1.300 - 4 0.79198972 1.72089476 -1.70581956 1.300 - 5 -2.10112243 1.31057803 -0.00259963 1.300 - 6 0.78668763 -2.20621707 0.69922333 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 206 ) 206 - 2 ( 29, 515 ) 515 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 164 ) 164 - 6 ( 27, 455 ) 455 - number of -cosmo- surface points = 103 - molecular surface = 94.689 angstrom**2 - molecular volume = 58.381 angstrom**3 - G(cav/disp) = 1.333 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 192.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 192.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.767D+04 #integrals = 1.701D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.5861809062 6.17D-01 3.05D-01 188.6 - 2 -595.6446419206 1.94D-01 1.01D-01 188.7 - 3 -595.6464603311 4.32D-02 1.69D-02 188.7 - 4 -595.6466435115 9.28D-04 4.12D-04 188.8 - 5 -595.6466430162 8.22D-05 6.18D-05 188.8 - 6 -595.6466437003 1.15D-05 6.88D-06 188.9 - 7 -595.6466435384 2.36D-06 1.95D-06 189.0 - 8 -595.6466433788 9.13D-07 3.95D-07 189.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6466433788 - (electrostatic) solvation energy = 595.6466433788 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.646643378849 - One-electron energy = -1002.866127437579 - Two-electron energy = 319.249153358330 - Nuclear repulsion energy = 81.590012670862 - COSMO energy = 6.380318029538 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0814 - 2 -25.7950 - 3 -11.2269 - 4 -10.4747 - 5 -7.9385 - 6 -7.9350 - 7 -7.9350 - 8 -1.2225 - 9 -1.0941 - 10 -0.9134 - 11 -0.6084 - 12 -0.6027 - 13 -0.4946 - 14 -0.4368 - 15 -0.4364 - 16 -0.3338 - 17 -0.3338 - 18 -0.3208 - 19 0.1677 - 20 0.3073 - 21 0.3414 - 22 0.4132 - 23 0.7284 - 24 0.8061 - 25 0.8075 - 26 0.8594 - 27 0.9518 - 28 0.9662 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.222459D+00 - MO Center= 1.2D+00, 2.4D+00, 2.5D+00, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.833227 2 F s 10 -0.253754 2 F s - 11 0.228817 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.094064D+00 - MO Center= 2.8D-01, -6.4D-01, 2.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.505277 6 Cl s 26 -0.400806 6 Cl s - 34 0.399065 6 Cl s 6 0.323132 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.134092D-01 - MO Center= 4.6D-02, 2.8D-01, 8.8D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.584933 1 C s 34 -0.342032 6 Cl s - 30 -0.294405 6 Cl s 26 0.243162 6 Cl s - 1 -0.183613 1 C s 2 0.181162 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.084442D-01 - MO Center= -1.3D-01, 6.0D-01, -1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.330009 1 C px 7 0.271475 1 C px - 23 -0.215468 5 H s 21 0.212050 4 H s - 5 -0.188409 1 C pz 9 -0.154702 1 C pz - 24 -0.154437 5 H s 22 0.151777 4 H s - - Vector 12 Occ=2.000000D+00 E=-6.027493D-01 - MO Center= 8.4D-02, 7.1D-01, 2.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.328678 1 C pz 9 0.288081 1 C pz - 19 0.234179 3 H s 3 0.172891 1 C px - 7 0.151829 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.946020D-01 - MO Center= 2.9D-01, -6.2D-01, 2.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.467590 6 Cl py 36 0.347371 6 Cl py - 8 -0.246856 1 C py 4 -0.238055 1 C py - 28 -0.219956 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.368114D-01 - MO Center= 3.7D-01, -1.0D+00, 3.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.511912 6 Cl px 35 0.466856 6 Cl px - 33 -0.269215 6 Cl pz 37 -0.245483 6 Cl pz - 27 -0.236735 6 Cl px - - Vector 15 Occ=2.000000D+00 E=-4.364052D-01 - MO Center= 4.0D-01, -9.8D-01, 3.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.505637 6 Cl pz 37 0.461307 6 Cl pz - 31 0.242617 6 Cl px 29 -0.233806 6 Cl pz - 35 0.221553 6 Cl px 32 0.150862 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.338344D-01 - MO Center= 1.2D+00, 2.4D+00, 2.5D+00, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.595275 2 F px 12 0.470401 2 F px - 18 -0.239294 2 F pz 14 -0.189129 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.337762D-01 - MO Center= 1.2D+00, 2.4D+00, 2.5D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.544084 2 F py 13 0.430067 2 F py - 18 -0.341232 2 F pz 14 -0.269597 2 F pz - - Vector 18 Occ=2.000000D+00 E=-3.207678D-01 - MO Center= 1.1D+00, 2.3D+00, 2.4D+00, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.466899 2 F pz 14 0.372649 2 F pz - 17 0.321889 2 F py 20 -0.319044 3 H s - 6 0.267147 1 C s 13 0.256906 2 F py - 16 0.228174 2 F px 12 0.182137 2 F px - 9 0.176233 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.677155D-01 - MO Center= 1.3D-01, -4.3D-02, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.874866 1 C s 8 -0.875066 1 C py - 36 -0.788862 6 Cl py 34 -0.509152 6 Cl s - 4 -0.332668 1 C py 32 -0.304151 6 Cl py - 35 0.195025 6 Cl px 7 0.191559 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.072619D-01 - MO Center= -3.3D-01, 8.0D-01, -3.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.989058 1 C s 24 -1.361042 5 H s - 22 -1.338117 4 H s 9 -0.586381 1 C pz - 7 -0.402442 1 C px 8 0.310123 1 C py - 20 -0.285210 3 H s 30 0.182548 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.413956D-01 - MO Center= -3.2D-01, 7.8D-01, -4.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.530615 4 H s 24 -1.507843 5 H s - 7 -1.246846 1 C px 9 0.742856 1 C pz - 3 -0.243874 1 C px 8 -0.179077 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.131632D-01 - MO Center= 3.6D-01, 1.2D+00, 8.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.961938 3 H s 9 -1.087941 1 C pz - 6 -0.787183 1 C s 7 -0.570779 1 C px - 8 -0.511203 1 C py 24 -0.387545 5 H s - 22 -0.382548 4 H s 5 -0.219681 1 C pz - 18 0.171004 2 F pz 15 -0.154691 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.284277D-01 - MO Center= 5.0D-01, -1.5D+00, 4.3D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.739902 6 Cl s 30 1.702299 6 Cl s - 32 -0.496756 6 Cl py 26 -0.378877 6 Cl s - 36 0.283735 6 Cl py 8 -0.273120 1 C py - 28 0.150596 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.060906D-01 - MO Center= 3.7D-01, -9.7D-01, 3.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.000965 6 Cl px 35 -0.925284 6 Cl px - 33 -0.579428 6 Cl pz 37 0.535720 6 Cl pz - 27 -0.288409 6 Cl px 7 -0.241648 1 C px - 23 -0.196429 5 H s 21 0.195062 4 H s - 29 0.166951 6 Cl pz 3 0.161468 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.075206D-01 - MO Center= 3.8D-01, -1.0D+00, 3.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.000189 6 Cl pz 37 -0.930155 6 Cl pz - 31 0.533607 6 Cl px 35 -0.495184 6 Cl px - 32 0.316434 6 Cl py 36 -0.302728 6 Cl py - 29 -0.287902 6 Cl pz 9 -0.206567 1 C pz - 19 0.204554 3 H s 27 -0.153622 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 8.594157D-01 - MO Center= 3.0D-01, -7.1D-01, 2.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.549370 6 Cl py 34 1.379015 6 Cl s - 32 -1.007743 6 Cl py 8 0.982014 1 C py - 30 -0.884895 6 Cl s 6 -0.389856 1 C s - 35 -0.389996 6 Cl px 4 -0.289893 1 C py - 37 -0.287825 6 Cl pz 28 0.279993 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.517941D-01 - MO Center= 1.0D-01, 4.5D-01, 2.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.280825 1 C px 9 -0.756566 1 C pz - 3 -0.652425 1 C px 35 -0.564830 6 Cl px - 21 -0.469687 4 H s 23 0.469342 5 H s - 5 0.385691 1 C pz 31 0.345675 6 Cl px - 37 0.334097 6 Cl pz 33 -0.204576 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.662332D-01 - MO Center= -6.2D-02, 3.8D-01, -7.2D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.321210 1 C pz 7 0.732208 1 C px - 5 -0.691000 1 C pz 37 -0.535982 6 Cl pz - 19 -0.488127 3 H s 3 -0.386185 1 C px - 8 0.351714 1 C py 33 0.314294 6 Cl pz - 35 -0.296590 6 Cl px 23 0.291222 5 H s - - - center of mass - -------------- - x = 0.98762605 y = 0.41064950 z = 1.67151682 - - moments of inertia (a.u.) - ------------------ - 820.545782922767 -97.656183296970 -104.445520313672 - -97.656183296970 309.266622139767 -300.787577447645 - -104.445520313672 -300.787577447645 617.918848209487 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.52 1.23 1.60 - 2 F 9 9.88 1.98 0.41 2.47 1.59 3.42 - 3 H 1 0.71 0.44 0.27 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.27 2.00 1.96 5.91 1.11 2.98 0.89 2.43 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -2.412338 0.000000 32.290476 - 1 0 1 0 -2.619419 0.000000 15.680669 - 1 0 0 1 -4.627507 0.000000 54.944331 - - 2 2 0 0 -23.857703 0.000000 60.316249 - 2 1 1 0 -8.224902 0.000000 58.891230 - 2 1 0 1 -9.807799 0.000000 103.601234 - 2 0 2 0 -38.803437 0.000000 280.934533 - 2 0 1 1 -18.461697 0.000000 164.808624 - 2 0 0 2 -39.740631 0.000000 215.774705 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.073614 1.300196 0.079907 -0.005689 -0.008878 -0.011855 - 2 F 2.216050 4.445741 4.733893 0.005743 0.008314 0.012107 - 3 H 0.723149 2.342041 1.681475 0.000625 -0.000238 0.000324 - 4 H 0.791990 1.720895 -1.705820 -0.000116 0.000169 -0.000089 - 5 H -2.101122 1.310578 -0.002600 -0.000375 0.000196 -0.000325 - 6 Cl 0.786688 -2.206217 0.699223 -0.000188 0.000437 -0.000162 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 10 energy= -595.646643 - string: iteration # 1 - string: Fixed Point step - string: = 4.2778149500652327E-003 - string: = 4.2778149500652327E-003 - string: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.22990839 2.28489218 0.04733242 2.000 - 2 -0.37650412 5.00288172 0.47196855 1.720 - 3 0.81161587 1.82251422 1.69141127 1.300 - 4 0.78731245 1.75602461 -1.65554911 1.300 - 5 -2.05712527 1.35265158 0.02442770 1.300 - 6 0.53942257 -3.42404801 0.20439645 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 173 ) 173 - 2 ( 23, 366 ) 366 - 3 ( 10, 136 ) 136 - 4 ( 10, 143 ) 143 - 5 ( 14, 135 ) 135 - 6 ( 28, 509 ) 509 - number of -cosmo- surface points = 105 - molecular surface = 90.586 angstrom**2 - molecular volume = 55.901 angstrom**3 - G(cav/disp) = 1.313 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 193.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 193.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.832D+04 #integrals = 1.683D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7544566513 4.66D-02 1.16D-02 189.7 - 2 -595.7546044326 8.91D-04 2.82D-04 189.7 - 3 -595.7546053481 5.96D-05 2.36D-05 189.8 - 4 -595.7546051107 1.69D-06 5.69D-07 189.9 - 5 -595.7546051613 4.64D-07 1.67D-07 189.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7546051613 - (electrostatic) solvation energy = 595.7546051613 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.754605161315 - One-electron energy = -1002.219654670117 - Two-electron energy = 318.575790854711 - Nuclear repulsion energy = 81.352985816414 - COSMO energy = 6.536272837676 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9726 - 2 -26.1021 - 3 -11.2228 - 4 -10.3615 - 5 -7.8244 - 6 -7.8244 - 7 -7.8243 - 8 -1.5220 - 9 -0.9480 - 10 -0.9252 - 11 -0.6572 - 12 -0.6449 - 13 -0.6078 - 14 -0.5068 - 15 -0.5052 - 16 -0.3628 - 17 -0.3626 - 18 -0.3593 - 19 0.3010 - 20 0.3302 - 21 0.3644 - 22 0.3828 - 23 0.7414 - 24 0.8687 - 25 0.8709 - 26 0.8786 - 27 0.9533 - 28 0.9606 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.479723D-01 - MO Center= 1.7D-01, -9.2D-01, 9.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.468028 6 Cl s 30 0.464596 6 Cl s - 26 -0.388590 6 Cl s 6 0.302296 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.252211D-01 - MO Center= 8.1D-03, 3.6D-01, 7.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.491506 1 C s 34 -0.317504 6 Cl s - 30 -0.301918 6 Cl s 26 0.255638 6 Cl s - 15 -0.230285 2 F s 2 0.179448 1 C s - 1 -0.169603 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.572227D-01 - MO Center= -1.5D-01, 1.9D+00, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.312408 2 F pz 14 0.289886 2 F pz - 5 0.236211 1 C pz 9 0.211439 1 C pz - 16 0.208961 2 F px 12 0.193069 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.449317D-01 - MO Center= -1.9D-01, 2.0D+00, 8.4D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.358266 2 F px 12 0.331585 2 F px - 7 0.228682 1 C px 3 0.221575 1 C px - 18 -0.213838 2 F pz 14 -0.197891 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.078053D-01 - MO Center= -1.6D-01, 2.2D+00, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.453213 2 F py 13 0.380968 2 F py - 4 -0.258506 1 C py 18 0.204610 2 F pz - 14 0.178207 2 F pz 8 -0.152367 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.068490D-01 - MO Center= -2.4D-01, 1.7D+00, -1.6D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.391547 2 F px 12 0.329571 2 F px - 3 -0.269246 1 C px 24 0.222512 5 H s - 22 -0.206883 4 H s 23 0.203822 5 H s - 18 -0.190764 2 F pz 21 -0.188602 4 H s - 14 -0.160425 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.051814D-01 - MO Center= -3.6D-02, 1.8D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.384290 2 F pz 14 0.324485 2 F pz - 5 -0.267580 1 C pz 19 -0.230145 3 H s - 20 -0.209175 3 H s 16 0.207459 2 F px - 12 0.174892 2 F px 9 -0.152201 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.628314D-01 - MO Center= 2.8D-01, -1.8D+00, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.579084 6 Cl pz 33 0.548193 6 Cl pz - 29 -0.262396 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.626473D-01 - MO Center= 2.8D-01, -1.8D+00, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.579485 6 Cl px 31 0.548943 6 Cl px - 27 -0.262715 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.593352D-01 - MO Center= 2.8D-01, -1.8D+00, 1.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575068 6 Cl py 32 0.551870 6 Cl py - 28 -0.263334 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.009743D-01 - MO Center= -1.6D-02, 1.1D+00, 1.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.647437 1 C s 20 -1.202928 3 H s - 8 -0.932902 1 C py 22 -0.806091 4 H s - 24 -0.809358 5 H s 15 0.331508 2 F s - 4 -0.247704 1 C py 7 0.225112 1 C px - 17 -0.217345 2 F py 9 0.156282 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.302057D-01 - MO Center= -2.7D-01, 1.0D+00, -3.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.431610 1 C s 22 -1.067973 4 H s - 24 -0.990379 5 H s 9 -0.649592 1 C pz - 15 -0.384252 2 F s 7 -0.378737 1 C px - 17 0.354536 2 F py 20 0.350927 3 H s - 8 0.256952 1 C py 13 0.191962 2 F py - - Vector 21 Occ=0.000000D+00 E= 3.643564D-01 - MO Center= -3.5D-01, 8.3D-01, -3.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.505500 5 H s 22 1.430550 4 H s - 7 -1.191540 1 C px 9 0.653396 1 C pz - 3 -0.282417 1 C px 8 -0.166806 1 C py - 5 0.156168 1 C pz 16 0.150389 2 F px - - Vector 22 Occ=0.000000D+00 E= 3.828134D-01 - MO Center= 2.7D-01, 1.1D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.726163 3 H s 9 -1.087405 1 C pz - 6 -0.755183 1 C s 22 -0.548899 4 H s - 7 -0.538579 1 C px 8 -0.530977 1 C py - 24 -0.496079 5 H s 15 0.431615 2 F s - 17 -0.350740 2 F py 5 -0.229910 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.414001D-01 - MO Center= 2.7D-01, -1.7D+00, 9.7D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743588 6 Cl s 34 -1.605036 6 Cl s - 26 -0.416982 6 Cl s 6 -0.386245 1 C s - 4 -0.268569 1 C py 20 0.178691 3 H s - 8 0.177253 1 C py 32 -0.172767 6 Cl py - 36 0.160795 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.687000D-01 - MO Center= 2.2D-01, -1.5D+00, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.042625 6 Cl pz 37 -0.963874 6 Cl pz - 31 -0.497766 6 Cl px 9 -0.488162 1 C pz - 35 0.460815 6 Cl px 29 -0.303011 6 Cl pz - 21 -0.267846 4 H s 7 0.208114 1 C px - 32 -0.182797 6 Cl py 22 -0.171812 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.708646D-01 - MO Center= 2.6D-01, -1.5D+00, 8.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.060718 6 Cl px 35 -0.981994 6 Cl px - 33 0.501429 6 Cl pz 7 -0.468147 1 C px - 37 -0.464561 6 Cl pz 27 -0.308141 6 Cl px - 9 -0.265547 1 C pz 23 -0.239009 5 H s - 19 0.183802 3 H s 24 -0.175956 5 H s - - Vector 26 Occ=0.000000D+00 E= 8.785788D-01 - MO Center= 1.8D-01, -1.0D+00, 8.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.033279 6 Cl py 36 -0.923724 6 Cl py - 4 -0.502599 1 C py 8 0.401778 1 C py - 6 -0.326409 1 C s 28 -0.302295 6 Cl py - 20 0.181717 3 H s 33 0.177553 6 Cl pz - 37 -0.167267 6 Cl pz 19 0.153892 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.533376D-01 - MO Center= -1.5D-01, 9.2D-01, -1.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.183884 1 C pz 7 0.782952 1 C px - 5 -0.623512 1 C pz 19 -0.504686 3 H s - 3 -0.426916 1 C px 33 0.351116 6 Cl pz - 37 -0.351293 6 Cl pz 23 0.297383 5 H s - 21 0.238462 4 H s 31 0.219737 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.605608D-01 - MO Center= -4.7D-02, 9.5D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.104001 1 C px 9 -0.750214 1 C pz - 3 -0.611849 1 C px 21 -0.482310 4 H s - 23 0.446680 5 H s 5 0.413566 1 C pz - 35 -0.338827 6 Cl px 31 0.335738 6 Cl px - 37 0.236468 6 Cl pz 33 -0.234848 6 Cl pz - - - center of mass - -------------- - x = 0.12305028 y = 0.11161225 z = 0.24268345 - - moments of inertia (a.u.) - ------------------ - 962.877442343521 107.544800965688 1.692016542616 - 107.544800965688 25.314098658447 -20.024852570298 - 1.692016542616 -20.024852570298 973.586123520353 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.21 1.99 0.38 1.53 1.03 1.28 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.03 - 3 H 1 0.77 0.50 0.27 - 4 H 1 0.79 0.48 0.30 - 5 H 1 0.79 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.461371 0.000000 3.943999 - 1 0 1 0 2.195749 0.000000 5.457663 - 1 0 0 1 -0.372003 0.000000 8.066741 - - 2 2 0 0 -20.463884 0.000000 12.049895 - 2 1 1 0 2.541324 0.000000 -51.424347 - 2 1 0 1 -0.009102 0.000000 0.228868 - 2 0 2 0 -40.638768 0.000000 464.128451 - 2 0 1 1 -0.135974 0.000000 10.210525 - 2 0 0 2 -20.205145 0.000000 8.330767 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.229908 2.284892 0.047332 -0.004792 -0.016026 -0.011756 - 2 F -0.376504 5.002882 0.471969 0.011950 0.013152 0.023636 - 3 H 0.811616 1.822514 1.691411 -0.006290 0.023230 -0.004825 - 4 H 0.787312 1.756025 -1.655549 0.001956 -0.013623 -0.004979 - 5 H -2.057125 1.352652 0.024428 -0.002211 -0.013497 -0.002514 - 6 Cl 0.539423 -3.424048 0.204396 -0.000613 0.006764 0.000438 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.36 | - ---------------------------------------- -string: finished bead 2 energy= -595.754605 - string: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21120496 2.17738127 0.04593599 2.000 - 2 -0.06949131 5.04706038 0.99853849 1.720 - 3 0.81157144 1.82334403 1.69201374 1.300 - 4 0.78363651 1.73422874 -1.69407222 1.300 - 5 -2.08391260 1.33855536 -0.00268302 1.300 - 6 0.54122176 -3.20846638 0.24425256 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 170 ) 170 - 2 ( 24, 374 ) 374 - 3 ( 9, 115 ) 115 - 4 ( 10, 145 ) 145 - 5 ( 14, 134 ) 134 - 6 ( 28, 498 ) 498 - number of -cosmo- surface points = 103 - molecular surface = 89.244 angstrom**2 - molecular volume = 55.102 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 194.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 194.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.904D+04 #integrals = 1.717D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7216296791 6.72D-02 1.99D-02 190.5 - 2 -595.7219770940 1.92D-03 8.00D-04 190.6 - 3 -595.7219775225 1.59D-04 6.78D-05 190.7 - 4 -595.7219779798 1.45D-05 5.92D-06 190.8 - 5 -595.7219778800 1.42D-06 4.09D-07 190.8 - 6 -595.7219778666 1.13D-06 3.89D-07 190.9 - 7 -595.7219778873 2.63D-07 8.37D-08 190.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7219778873 - (electrostatic) solvation energy = 595.7219778873 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.721977887251 - One-electron energy = -1002.281926046113 - Two-electron energy = 318.771020585213 - Nuclear repulsion energy = 81.224557766328 - COSMO energy = 6.564369807321 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9736 - 2 -26.0719 - 3 -11.2301 - 4 -10.3625 - 5 -7.8254 - 6 -7.8253 - 7 -7.8253 - 8 -1.4692 - 9 -0.9538 - 10 -0.9233 - 11 -0.6431 - 12 -0.6149 - 13 -0.5556 - 14 -0.5131 - 15 -0.4970 - 16 -0.3639 - 17 -0.3636 - 18 -0.3583 - 19 0.2524 - 20 0.3083 - 21 0.3599 - 22 0.3761 - 23 0.7403 - 24 0.8654 - 25 0.8682 - 26 0.8962 - 27 0.9519 - 28 0.9585 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.469248D+00 - MO Center= -3.9D-02, 2.6D+00, 5.0D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.787174 2 F s 10 -0.247870 2 F s - 11 0.236744 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.538140D-01 - MO Center= 1.5D-01, -6.9D-01, 1.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.444193 6 Cl s 34 0.443322 6 Cl s - 26 -0.370702 6 Cl s 6 0.337595 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.233277D-01 - MO Center= 4.9D-02, 1.4D-01, 9.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.484052 1 C s 34 -0.352110 6 Cl s - 30 -0.330757 6 Cl s 26 0.280950 6 Cl s - 15 -0.185957 2 F s 2 0.176031 1 C s - 1 -0.165910 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.430522D-01 - MO Center= -5.8D-02, 1.6D+00, 2.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.276934 1 C pz 17 -0.236348 2 F py - 9 0.215763 1 C pz 13 -0.209743 2 F py - 18 0.184636 2 F pz 19 0.183434 3 H s - 14 0.171760 2 F pz 3 0.155478 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.148706D-01 - MO Center= -1.3D-01, 1.7D+00, 1.1D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.302137 2 F px 12 0.276713 2 F px - 3 0.261479 1 C px 7 0.253866 1 C px - 18 -0.175086 2 F pz 21 0.161937 4 H s - 23 -0.161305 5 H s 14 -0.160404 2 F pz - 5 -0.153568 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.556452D-01 - MO Center= -4.2D-02, 2.3D+00, 4.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.395795 2 F pz 14 0.339933 2 F pz - 17 0.294347 2 F py 13 0.244715 2 F py - 4 -0.205112 1 C py 16 0.182826 2 F px - 8 -0.176010 1 C py 12 0.158108 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.131325D-01 - MO Center= -1.2D-01, 2.0D+00, 2.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.428918 2 F px 12 0.365915 2 F px - 18 -0.245298 2 F pz 3 -0.222361 1 C px - 14 -0.209260 2 F pz 22 -0.191108 4 H s - 24 0.191937 5 H s 23 0.169526 5 H s - 21 -0.167443 4 H s - - Vector 15 Occ=2.000000D+00 E=-4.969549D-01 - MO Center= 2.0D-02, 1.9D+00, 4.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.353421 2 F py 13 0.293201 2 F py - 18 -0.276459 2 F pz 14 -0.237367 2 F pz - 5 0.218033 1 C pz 16 -0.210296 2 F px - 19 0.205763 3 H s 12 -0.179115 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.638768D-01 - MO Center= 2.8D-01, -1.7D+00, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.532264 6 Cl pz 33 0.504354 6 Cl pz - 29 -0.241364 6 Cl pz 35 0.226612 6 Cl px - 31 0.214751 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.636392D-01 - MO Center= 2.8D-01, -1.7D+00, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.535495 6 Cl px 31 0.507638 6 Cl px - 27 -0.242898 6 Cl px 37 -0.222925 6 Cl pz - 33 -0.211296 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.583361D-01 - MO Center= 2.8D-01, -1.6D+00, 1.4D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572676 6 Cl py 32 0.545915 6 Cl py - 28 -0.260652 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.523554D-01 - MO Center= -1.0D-01, 1.4D+00, 1.0D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.760849 1 C py 20 0.584395 3 H s - 15 -0.410763 2 F s 17 0.408460 2 F py - 4 0.367811 1 C py 9 -0.285043 1 C pz - 7 -0.260657 1 C px 13 0.242322 2 F py - 18 0.187049 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.082937D-01 - MO Center= -1.9D-01, 8.0D-01, -2.2D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.213563 1 C s 22 -1.231330 4 H s - 24 -1.212961 5 H s 20 -0.836011 3 H s - 8 -0.470593 1 C py 9 -0.208163 1 C pz - 1 -0.163861 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.599443D-01 - MO Center= -3.4D-01, 8.2D-01, -4.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.485804 5 H s 22 1.446497 4 H s - 7 -1.180201 1 C px 9 0.664999 1 C pz - 3 -0.277468 1 C px 8 -0.160213 1 C py - 5 0.157922 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.761246D-01 - MO Center= 2.9D-01, 9.7D-01, 6.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.949010 3 H s 9 -1.278932 1 C pz - 22 -0.715036 4 H s 7 -0.686215 1 C px - 24 -0.669434 5 H s 6 -0.544255 1 C s - 8 -0.317531 1 C py 5 -0.249198 1 C pz - 15 0.232815 2 F s 17 -0.216787 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.402547D-01 - MO Center= 2.8D-01, -1.7D+00, 1.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746278 6 Cl s 34 -1.600182 6 Cl s - 26 -0.419210 6 Cl s 6 -0.336446 1 C s - 4 -0.244664 1 C py 32 -0.199371 6 Cl py - 36 0.196294 6 Cl py 8 0.186259 1 C py - 20 0.151697 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.653609D-01 - MO Center= 2.1D-01, -1.2D+00, 1.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.874195 6 Cl pz 37 -0.804107 6 Cl pz - 31 -0.729002 6 Cl px 35 0.670381 6 Cl px - 9 -0.481286 1 C pz 7 0.347127 1 C px - 21 -0.281756 4 H s 29 -0.254372 6 Cl pz - 27 0.212129 6 Cl px 5 0.173005 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.682026D-01 - MO Center= 2.2D-01, -1.2D+00, 6.6D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.871675 6 Cl px 35 -0.804145 6 Cl px - 33 0.734967 6 Cl pz 37 -0.678452 6 Cl pz - 7 -0.493302 1 C px 9 -0.475535 1 C pz - 27 -0.253448 6 Cl px 20 0.252005 3 H s - 19 0.242482 3 H s 23 -0.218789 5 H s - - Vector 26 Occ=0.000000D+00 E= 8.962048D-01 - MO Center= 2.0D-01, -1.1D+00, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.089265 6 Cl py 36 -0.977251 6 Cl py - 4 -0.423093 1 C py 8 0.325019 1 C py - 28 -0.317850 6 Cl py 6 -0.285132 1 C s - 19 0.160950 3 H s 31 -0.154412 6 Cl px - 23 0.150049 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.518968D-01 - MO Center= -1.2D-01, 7.5D-01, -1.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.146850 1 C pz 7 0.848474 1 C px - 5 -0.589400 1 C pz 3 -0.465172 1 C px - 19 -0.449044 3 H s 37 -0.398052 6 Cl pz - 33 0.392617 6 Cl pz 23 0.327095 5 H s - 35 -0.281444 6 Cl px 31 0.278070 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.584721D-01 - MO Center= -3.6D-02, 7.8D-01, 1.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.004711 1 C px 9 -0.795203 1 C pz - 3 -0.568642 1 C px 21 -0.485684 4 H s - 5 0.440546 1 C pz 23 0.415295 5 H s - 35 -0.398941 6 Cl px 31 0.389122 6 Cl px - 37 0.308137 6 Cl pz 33 -0.301691 6 Cl pz - - - center of mass - -------------- - x = 0.21131377 y = 0.21383610 z = 0.40669696 - - moments of inertia (a.u.) - ------------------ - 921.266619676967 75.972573331366 2.689480803772 - 75.972573331366 28.869705110624 -63.686788246262 - 2.689480803772 -63.686788246262 919.294581454183 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.28 1.99 0.39 1.49 1.07 1.34 - 2 F 9 9.47 1.98 0.44 2.44 1.55 3.06 - 3 H 1 0.74 0.50 0.24 - 4 H 1 0.77 0.48 0.29 - 5 H 1 0.77 0.48 0.29 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.581973 0.000000 6.819414 - 1 0 1 0 1.756494 0.000000 8.840031 - 1 0 0 1 -0.669553 0.000000 13.410014 - - 2 2 0 0 -20.290325 0.000000 10.906190 - 2 1 1 0 1.914517 0.000000 -35.386798 - 2 1 0 1 -0.051965 0.000000 1.615837 - 2 0 2 0 -40.640363 0.000000 440.827526 - 2 0 1 1 -1.269097 0.000000 32.778406 - 2 0 0 2 -20.401148 0.000000 15.733379 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.211205 2.177381 0.045936 -0.009222 -0.045841 -0.027195 - 2 F -0.069491 5.047060 0.998538 0.022542 0.035103 0.047400 - 3 H 0.811571 1.823344 1.692014 -0.010730 0.041564 -0.008375 - 4 H 0.783637 1.734229 -1.694072 0.000621 -0.021255 -0.007285 - 5 H -2.083913 1.338555 -0.002683 -0.002386 -0.021010 -0.005640 - 6 Cl 0.541222 -3.208466 0.244253 -0.000826 0.011439 0.001096 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 3 energy= -595.721978 + string: finished bead 3 energy= -594.907527 string: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.19370266 1.97464396 0.03137564 2.000 - 2 0.20438041 5.10517123 1.47737702 1.720 - 3 0.80952663 1.88499411 1.70250081 1.300 - 4 0.79386760 1.71698669 -1.72025726 1.300 - 5 -2.11107248 1.31846315 -0.00899289 1.300 - 6 0.52953220 -3.06540955 0.24623383 2.050 + 1 -0.48130073 1.11461692 -0.71130593 2.000 + 2 -0.45636305 3.01573311 0.78775996 1.720 + 3 0.08838164 1.54979738 0.21854103 1.300 + 4 0.54236643 0.94307273 -2.24290925 1.300 + 5 -1.86314751 0.72370642 0.15562720 1.300 + 6 0.14853412 -0.48940469 0.22144927 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 20, 174 ) 174 - 2 ( 24, 394 ) 394 - 3 ( 8, 106 ) 106 - 4 ( 9, 146 ) 146 - 5 ( 14, 138 ) 138 - 6 ( 28, 491 ) 491 - number of -cosmo- surface points = 103 - molecular surface = 90.009 angstrom**2 - molecular volume = 55.526 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 195.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 195.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.916D+04 #integrals = 1.728D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6736667642 7.47D-02 2.15D-02 191.6 - 2 -595.6741553313 3.30D-03 1.66D-03 191.6 - 3 -595.6741585874 3.38D-04 1.65D-04 191.7 - 4 -595.6741592028 5.00D-05 2.33D-05 191.8 - 5 -595.6741590874 5.94D-06 2.25D-06 191.9 - 6 -595.6741591693 4.63D-07 2.54D-07 191.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6741591693 - (electrostatic) solvation energy = 595.6741591693 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.674159169298 - One-electron energy = -1000.934264558619 - Two-electron energy = 318.296213352291 - Nuclear repulsion energy = 80.416330922330 - COSMO energy = 6.547561114700 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9803 - 2 -26.0076 - 3 -11.2441 - 4 -10.3694 - 5 -7.8323 - 6 -7.8320 - 7 -7.8320 - 8 -1.3981 - 9 -0.9668 - 10 -0.9258 - 11 -0.6377 - 12 -0.6078 - 13 -0.4911 - 14 -0.4901 - 15 -0.4598 - 16 -0.3692 - 17 -0.3688 - 18 -0.3579 - 19 0.1741 - 20 0.3040 - 21 0.3558 - 22 0.3714 - 23 0.7405 - 24 0.8545 - 25 0.8565 - 26 0.9173 - 27 0.9473 - 28 0.9490 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.398105D+00 - MO Center= 1.0D-01, 2.6D+00, 7.6D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.801725 2 F s 10 -0.250554 2 F s - 11 0.237760 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.668406D-01 - MO Center= 1.2D-01, -5.1D-01, 8.8D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.422014 6 Cl s 34 0.410986 6 Cl s - 6 0.372734 1 C s 26 -0.349901 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.258477D-01 - MO Center= 7.1D-02, -9.4D-02, 8.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.465728 1 C s 34 -0.388548 6 Cl s - 30 -0.360321 6 Cl s 26 0.306926 6 Cl s - 2 0.176792 1 C s 1 -0.161643 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.377297D-01 - MO Center= -1.2D-03, 1.3D+00, 2.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.324749 1 C pz 9 0.237084 1 C pz - 19 0.232289 3 H s 17 -0.196330 2 F py - 3 0.188462 1 C px 13 -0.174841 2 F py - 20 0.153817 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.078193D-01 - MO Center= -1.8D-01, 1.1D+00, -1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.332104 1 C px 7 0.264586 1 C px - 21 0.219646 4 H s 23 -0.218058 5 H s - 5 -0.197671 1 C pz 9 -0.157449 1 C pz - 22 0.156146 4 H s 24 -0.154697 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.911107D-01 - MO Center= 9.4D-02, 2.5D+00, 7.0D-01, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.513563 2 F pz 14 0.436042 2 F pz - 16 0.268156 2 F px 12 0.227846 2 F px - - Vector 14 Occ=2.000000D+00 E=-4.901337D-01 - MO Center= 7.7D-02, 2.6D+00, 7.0D-01, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.531058 2 F px 12 0.451096 2 F px - 18 -0.275196 2 F pz 14 -0.233684 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.598223D-01 - MO Center= 1.0D-01, 1.8D+00, 5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.493481 2 F py 13 0.410137 2 F py - 8 -0.201319 1 C py 4 -0.154656 1 C py - 32 0.155372 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.691984D-01 - MO Center= 2.8D-01, -1.6D+00, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.531501 6 Cl pz 33 0.507300 6 Cl pz - 29 -0.242379 6 Cl pz 35 0.225091 6 Cl px - 31 0.214675 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.688413D-01 - MO Center= 2.8D-01, -1.6D+00, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.533688 6 Cl px 31 0.509890 6 Cl px - 27 -0.243544 6 Cl px 37 -0.220915 6 Cl pz - 33 -0.211053 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.578838D-01 - MO Center= 2.6D-01, -1.2D+00, 2.0D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.557155 6 Cl py 32 0.522114 6 Cl py - 28 -0.249697 6 Cl py 17 -0.196526 2 F py - 13 -0.155892 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.740932D-01 - MO Center= -8.6D-02, 1.3D+00, 1.2D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.679427 1 C py 4 0.416569 1 C py - 17 0.332090 2 F py 15 -0.262472 2 F s - 13 0.215790 2 F py 18 0.207759 2 F pz - 6 0.188157 1 C s 20 0.161409 3 H s - 36 0.159938 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 3.039954D-01 - MO Center= -2.2D-01, 8.0D-01, -2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.197803 1 C s 22 -1.240426 4 H s - 24 -1.229949 5 H s 20 -0.766938 3 H s - 8 -0.375837 1 C py 9 -0.241582 1 C pz - 1 -0.158681 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.558034D-01 - MO Center= -3.3D-01, 8.0D-01, -4.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.523244 4 H s 24 -1.507063 5 H s - 7 -1.193293 1 C px 9 0.733810 1 C pz - 3 -0.265982 1 C px 5 0.162579 1 C pz - 8 -0.160124 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.714307D-01 - MO Center= 3.2D-01, 9.5D-01, 7.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.111987 3 H s 9 -1.315570 1 C pz - 7 -0.783459 1 C px 24 -0.729680 5 H s - 22 -0.670647 4 H s 6 -0.538591 1 C s - 5 -0.230004 1 C pz 8 -0.186906 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.404932D-01 - MO Center= 3.0D-01, -1.7D+00, 1.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.752312 6 Cl s 34 -1.605110 6 Cl s - 26 -0.420319 6 Cl s 6 -0.295768 1 C s - 32 -0.254476 6 Cl py 36 0.247160 6 Cl py - 4 -0.194978 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.544561D-01 - MO Center= 1.3D-01, -1.0D+00, 1.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.070459 6 Cl pz 37 -0.972292 6 Cl pz - 9 -0.767945 1 C pz 29 -0.312309 6 Cl pz - 21 -0.302190 4 H s 5 0.297862 1 C pz - 19 0.221082 3 H s 22 -0.216201 4 H s - 20 0.204723 3 H s 31 -0.203322 6 Cl px - - Vector 25 Occ=0.000000D+00 E= 8.565082D-01 - MO Center= 2.4D-01, -1.0D+00, 7.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.062309 6 Cl px 35 -0.967199 6 Cl px - 7 -0.721910 1 C px 27 -0.309747 6 Cl px - 23 -0.306709 5 H s 3 0.288590 1 C px - 24 -0.230306 5 H s 33 0.199319 6 Cl pz - 9 -0.197158 1 C pz 19 0.194013 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.172517D-01 - MO Center= 2.2D-01, -1.2D+00, 1.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.141996 6 Cl py 36 -1.067894 6 Cl py - 28 -0.329925 6 Cl py 4 -0.253423 1 C py - 6 -0.253252 1 C s 21 0.201325 4 H s - 23 0.200919 5 H s 19 0.198384 3 H s - 30 0.192202 6 Cl s 31 -0.187741 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.473252D-01 - MO Center= 6.6D-02, 5.1D-01, -2.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.300390 1 C px 3 -0.707812 1 C px - 35 -0.596784 6 Cl px 31 0.576956 6 Cl px - 23 0.503359 5 H s 19 -0.242875 3 H s - 9 0.231760 1 C pz 21 -0.166200 4 H s - 27 -0.162642 6 Cl px 24 0.158144 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.489652D-01 - MO Center= -1.6D-01, 4.6D-01, 2.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.335658 1 C pz 5 -0.697214 1 C pz - 37 -0.614008 6 Cl pz 33 0.593009 6 Cl pz - 21 0.477667 4 H s 19 -0.305669 3 H s - 4 0.190920 1 C py 29 -0.167134 6 Cl pz - 22 0.165714 4 H s 20 -0.151655 3 H s - - - center of mass - -------------- - x = 0.28357363 y = 0.26744047 z = 0.53670783 - - moments of inertia (a.u.) - ------------------ - 903.533509387036 46.655369140498 0.245208332689 - 46.655369140498 40.917857901476 -107.982486978833 - 0.245208332689 -107.982486978833 885.192758750055 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.34 1.99 0.41 1.45 1.10 1.39 - 2 F 9 9.54 1.98 0.44 2.43 1.56 3.12 - 3 H 1 0.70 0.49 0.21 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.10 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.712909 0.000000 9.171577 - 1 0 1 0 1.077150 0.000000 10.602886 - 1 0 0 1 -1.036517 0.000000 17.643873 - - 2 2 0 0 -20.016368 0.000000 11.110127 - 2 1 1 0 1.094939 0.000000 -20.393710 - 2 1 0 1 -0.247781 0.000000 4.929214 - 2 0 2 0 -42.433124 0.000000 425.944371 - 2 0 1 1 -3.166052 0.000000 55.664059 - 2 0 0 2 -20.870230 0.000000 26.538296 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.193703 1.974644 0.031376 -0.011350 -0.043299 -0.028839 - 2 F 0.204380 5.105171 1.477377 0.023686 0.029454 0.047712 - 3 H 0.809527 1.884994 1.702501 -0.012681 0.039125 -0.012765 - 4 H 0.793868 1.716987 -1.720257 -0.002105 -0.019426 -0.002322 - 5 H -2.111072 1.318463 -0.008993 0.003065 -0.018411 -0.005643 - 6 Cl 0.529532 -3.065410 0.246234 -0.000615 0.012558 0.001857 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 4 energy= -595.674159 - string: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.17039253 1.73868914 0.01676735 2.000 - 2 0.46103796 5.14358419 1.92428439 1.720 - 3 0.79558190 1.99292382 1.70521105 1.300 - 4 0.80102538 1.70685173 -1.73428833 1.300 - 5 -2.12664237 1.30766883 -0.01109568 1.300 - 6 0.52189589 -2.93422240 0.24577160 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 172 ) 172 - 2 ( 24, 417 ) 417 - 3 ( 8, 85 ) 85 - 4 ( 11, 151 ) 151 - 5 ( 14, 140 ) 140 - 6 ( 28, 485 ) 485 - number of -cosmo- surface points = 104 - molecular surface = 90.229 angstrom**2 - molecular volume = 55.647 angstrom**3 - G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 196.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 196.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.903D+04 #integrals = 1.737D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6402521249 8.59D-02 2.41D-02 192.5 - 2 -595.6409401676 4.36D-03 3.29D-03 192.6 - 3 -595.6409473520 6.34D-04 4.99D-04 192.7 - 4 -595.6409477758 1.12D-04 8.33D-05 192.7 - 5 -595.6409476498 2.01D-05 1.34D-05 192.8 - 6 -595.6409478221 3.10D-06 1.90D-06 192.9 - 7 -595.6409477905 5.26D-07 2.10D-07 193.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6409477905 - (electrostatic) solvation energy = 595.6409477905 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.640947790534 - One-electron energy = -1000.563066452568 - Two-electron energy = 318.266024744913 - Nuclear repulsion energy = 80.169873923658 - COSMO energy = 6.486219993463 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9995 - 2 -25.9174 - 3 -11.2539 - 4 -10.3887 - 5 -7.8518 - 6 -7.8509 - 7 -7.8509 - 8 -1.3248 - 9 -0.9891 - 10 -0.9307 - 11 -0.6392 - 12 -0.6242 - 13 -0.4287 - 14 -0.4280 - 15 -0.4197 - 16 -0.3827 - 17 -0.3824 - 18 -0.3529 - 19 0.1281 - 20 0.2999 - 21 0.3520 - 22 0.3868 - 23 0.7390 - 24 0.8357 - 25 0.8396 - 26 0.9223 - 27 0.9415 - 28 0.9507 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.324836D+00 - MO Center= 2.4D-01, 2.7D+00, 1.0D+00, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.813663 2 F s 10 -0.251569 2 F s - 11 0.233913 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.891279D-01 - MO Center= 1.3D-01, -5.7D-01, 7.5D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.436507 6 Cl s 34 0.409249 6 Cl s - 6 0.366923 1 C s 26 -0.358212 6 Cl s - - Vector 10 Occ=2.000000D+00 E=-9.306503D-01 - MO Center= 5.2D-02, -5.3D-02, 5.1D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.481736 1 C s 34 -0.383694 6 Cl s - 30 -0.350168 6 Cl s 26 0.298591 6 Cl s - 2 0.188508 1 C s 1 -0.168196 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.391900D-01 - MO Center= 2.5D-02, 1.1D+00, 2.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.346066 1 C pz 9 0.258040 1 C pz - 19 0.249735 3 H s 3 0.203833 1 C px - 7 0.153215 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.241631D-01 - MO Center= -1.9D-01, 8.7D-01, -1.9D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.348648 1 C px 7 0.254735 1 C px - 21 0.233908 4 H s 23 -0.230397 5 H s - 5 -0.211427 1 C pz 22 0.161696 4 H s - 24 -0.159500 5 H s 9 -0.154665 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.287024D-01 - MO Center= 2.1D-01, 1.3D+00, 6.5D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.370866 2 F pz 14 0.306204 2 F pz - 32 0.283366 6 Cl py 16 0.272146 2 F px - 36 0.253488 6 Cl py 12 0.224697 2 F px - 8 -0.217738 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.280318D-01 - MO Center= 2.4D-01, 2.7D+00, 1.0D+00, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.513721 2 F px 12 0.422820 2 F px - 18 -0.354584 2 F pz 14 -0.291956 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.196850D-01 - MO Center= 2.2D-01, 1.9D+00, 8.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.436576 2 F py 13 0.361185 2 F py - 18 -0.253921 2 F pz 16 -0.215702 2 F px - 14 -0.209795 2 F pz 32 0.208799 6 Cl py - 36 0.209181 6 Cl py 12 -0.178273 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.827211D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.532556 6 Cl pz 33 0.521120 6 Cl pz - 29 -0.247611 6 Cl pz 35 0.201024 6 Cl px - 31 0.196200 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.824374D-01 - MO Center= 2.7D-01, -1.5D+00, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.534697 6 Cl px 31 0.523845 6 Cl px - 27 -0.248824 6 Cl px 37 -0.198615 6 Cl pz - 33 -0.194688 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.529263D-01 - MO Center= 2.6D-01, 3.8D-01, 5.3D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.450974 6 Cl py 32 0.405736 6 Cl py - 17 -0.372879 2 F py 13 -0.298128 2 F py - 18 -0.198481 2 F pz 28 -0.194495 6 Cl py - 14 -0.155939 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.281481D-01 - MO Center= -4.7D-02, 9.7D-01, 1.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.706288 1 C py 4 0.438264 1 C py - 36 0.272476 6 Cl py 17 0.214691 2 F py - 32 0.182190 6 Cl py 18 0.179004 2 F pz - - Vector 20 Occ=0.000000D+00 E= 2.998918D-01 - MO Center= -2.9D-01, 7.9D-01, -3.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.169097 1 C s 22 -1.298125 4 H s - 24 -1.303914 5 H s 20 -0.537455 3 H s - 9 -0.373667 1 C pz 7 -0.199549 1 C px - 8 -0.174872 1 C py 1 -0.157401 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.520318D-01 - MO Center= -3.4D-01, 7.9D-01, -4.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.578133 4 H s 24 -1.556607 5 H s - 7 -1.241683 1 C px 9 0.753786 1 C pz - 3 -0.260985 1 C px 8 -0.166613 1 C py - 5 0.157896 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.868118D-01 - MO Center= 3.9D-01, 1.0D+00, 8.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.226185 3 H s 9 -1.306869 1 C pz - 7 -0.765278 1 C px 6 -0.714076 1 C s - 24 -0.622252 5 H s 22 -0.579637 4 H s - 5 -0.212104 1 C pz 8 -0.213027 1 C py - 15 -0.150620 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.390401D-01 - MO Center= 3.1D-01, -1.8D+00, 1.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745850 6 Cl s 34 -1.612576 6 Cl s - 26 -0.415183 6 Cl s 32 -0.326740 6 Cl py - 36 0.297638 6 Cl py 6 -0.245454 1 C s - 4 -0.154993 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.356641D-01 - MO Center= 1.2D-01, -9.1D-01, 5.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.018361 6 Cl pz 37 -0.908779 6 Cl pz - 9 -0.760932 1 C pz 5 0.324563 1 C pz - 29 -0.297879 6 Cl pz 19 0.295818 3 H s - 31 0.290627 6 Cl px 35 -0.259720 6 Cl px - 7 -0.228847 1 C px 21 -0.226389 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.396033D-01 - MO Center= 2.3D-01, -8.9D-01, 1.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.011588 6 Cl px 35 -0.906786 6 Cl px - 7 -0.719050 1 C px 3 0.308589 1 C px - 23 -0.306526 5 H s 33 -0.297810 6 Cl pz - 27 -0.295568 6 Cl px 37 0.267078 6 Cl pz - 21 0.237597 4 H s 24 -0.210829 5 H s - - Vector 26 Occ=0.000000D+00 E= 9.222992D-01 - MO Center= 1.4D-01, -9.2D-01, 3.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.160432 6 Cl py 32 1.119580 6 Cl py - 34 -0.453039 6 Cl s 30 0.417196 6 Cl s - 21 0.317746 4 H s 28 -0.317748 6 Cl py - 9 0.311091 1 C pz 23 0.308005 5 H s - 8 -0.299974 1 C py 7 0.201864 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.415449D-01 - MO Center= 9.1D-02, 3.2D-01, 1.5D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.203042 1 C px 35 -0.628282 6 Cl px - 3 -0.616334 1 C px 31 0.580398 6 Cl px - 9 -0.561951 1 C pz 23 0.431331 5 H s - 21 -0.386944 4 H s 37 0.302198 6 Cl pz - 5 0.287526 1 C pz 33 -0.279743 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.506992D-01 - MO Center= -7.4D-02, 1.5D-01, -6.7D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.211659 1 C pz 5 -0.620608 1 C pz - 37 -0.620133 6 Cl pz 7 0.575179 1 C px - 33 0.572701 6 Cl pz 19 -0.416396 3 H s - 3 -0.324874 1 C px 35 -0.317690 6 Cl px - 31 0.299672 6 Cl px 32 -0.252811 6 Cl py - - - center of mass - -------------- - x = 0.35410832 y = 0.30474219 z = 0.65680416 - - moments of inertia (a.u.) - ------------------ - 890.896250893131 19.324139007948 -5.250949032844 - 19.324139007948 59.767029226863 -149.791008809170 - -5.250949032844 -149.791008809170 853.335038952383 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.44 1.42 1.12 1.39 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 - 3 H 1 0.66 0.47 0.19 - 4 H 1 0.72 0.48 0.23 - 5 H 1 0.72 0.48 0.23 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.886570 0.000000 11.469181 - 1 0 1 0 -0.012465 0.000000 11.850056 - 1 0 0 1 -1.565549 0.000000 21.557108 - - 2 2 0 0 -19.829591 0.000000 12.514786 - 2 1 1 0 -0.239364 0.000000 -6.296344 - 2 1 0 1 -0.731988 0.000000 10.138936 - 2 0 2 0 -44.895051 0.000000 411.205689 - 2 0 1 1 -6.126106 0.000000 77.418536 - 2 0 0 2 -22.043350 0.000000 40.270007 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.170393 1.738689 0.016767 -0.010932 -0.002803 -0.019321 - 2 F 0.461038 5.143584 1.924284 0.013221 0.010124 0.025218 - 3 H 0.795582 1.992924 1.705211 -0.008382 0.015478 -0.011330 - 4 H 0.801025 1.706852 -1.734288 -0.003752 -0.014079 0.005470 - 5 H -2.126642 1.307669 -0.011096 0.009234 -0.013048 -0.002655 - 6 Cl 0.521896 -2.934222 0.245772 0.000613 0.004328 0.002618 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 5 energy= -595.640948 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14518890 1.53718510 0.01563549 2.000 - 2 0.74136048 5.11045843 2.40499101 1.720 - 3 0.77244713 2.10110196 1.69848171 1.300 - 4 0.80133524 1.70612493 -1.73548767 1.300 - 5 -2.13033512 1.30602932 -0.01212075 1.300 - 6 0.51757925 -2.77925242 0.25074556 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 167 ) 167 - 2 ( 26, 434 ) 434 - 3 ( 5, 60 ) 60 - 4 ( 11, 155 ) 155 - 5 ( 16, 148 ) 148 - 6 ( 28, 478 ) 478 - number of -cosmo- surface points = 108 - molecular surface = 89.814 angstrom**2 - molecular volume = 55.370 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 197.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 197.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.766D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6352263752 9.87D-02 3.01D-02 193.6 - 2 -595.6361376148 4.73D-03 2.97D-03 193.7 - 3 -595.6361449699 7.59D-04 4.83D-04 193.7 - 4 -595.6361450084 1.51D-04 9.98D-05 193.8 - 5 -595.6361442360 2.60D-05 1.55D-05 193.9 - 6 -595.6361444050 1.74D-06 1.28D-06 194.0 - 7 -595.6361442987 9.11D-07 3.85D-07 194.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6361442987 - (electrostatic) solvation energy = 595.6361442987 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.636144298687 - One-electron energy = -1001.719155527093 - Two-electron energy = 318.869164615132 - Nuclear repulsion energy = 80.761792940647 - COSMO energy = 6.452053672626 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0286 - 2 -25.8534 - 3 -11.2436 - 4 -10.4181 - 5 -7.8814 - 6 -7.8798 - 7 -7.8798 - 8 -1.2768 - 9 -1.0165 - 10 -0.9279 - 11 -0.6254 - 12 -0.6237 - 13 -0.4299 - 14 -0.4039 - 15 -0.4026 - 16 -0.3814 - 17 -0.3760 - 18 -0.3418 - 19 0.1207 - 20 0.3017 - 21 0.3517 - 22 0.4238 - 23 0.7351 - 24 0.8201 - 25 0.8250 - 26 0.9068 - 27 0.9434 - 28 0.9592 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.276759D+00 - MO Center= 3.9D-01, 2.7D+00, 1.3D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819820 2 F s 10 -0.251905 2 F s - 11 0.230486 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.016478D+00 - MO Center= 1.6D-01, -7.8D-01, 8.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.479616 6 Cl s 34 0.433139 6 Cl s - 26 -0.389734 6 Cl s 6 0.324470 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.278989D-01 - MO Center= 7.5D-03, 1.8D-01, 2.1D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535001 1 C s 34 -0.341832 6 Cl s - 30 -0.303810 6 Cl s 26 0.258549 6 Cl s - 2 0.199437 1 C s 1 -0.182157 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.254331D-01 - MO Center= 1.2D-02, 9.8D-01, 2.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.325679 1 C pz 9 0.258736 1 C pz - 19 0.245858 3 H s 3 0.231803 1 C px - 7 0.182329 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.236896D-01 - MO Center= -1.5D-01, 7.9D-01, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.326821 1 C px 21 0.243777 4 H s - 5 -0.240820 1 C pz 7 0.238493 1 C px - 23 -0.217341 5 H s 9 -0.179135 1 C pz - 22 0.168384 4 H s 24 -0.152287 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.298944D-01 - MO Center= 2.3D-01, -5.2D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.462772 6 Cl py 36 0.430908 6 Cl py - 28 -0.220245 6 Cl py 8 -0.198762 1 C py - 17 0.153951 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.038519D-01 - MO Center= 2.8D-01, -1.3D+00, 1.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.496190 6 Cl pz 37 0.487283 6 Cl pz - 31 0.271017 6 Cl px 35 0.266217 6 Cl px - 29 -0.233804 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.026271D-01 - MO Center= 2.7D-01, -1.4D+00, 1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.499306 6 Cl px 35 0.490413 6 Cl px - 33 -0.272360 6 Cl pz 37 -0.267522 6 Cl pz - 27 -0.235162 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.813768D-01 - MO Center= 3.9D-01, 2.7D+00, 1.3D+00, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.562925 2 F px 12 0.452115 2 F px - 18 -0.292621 2 F pz 14 -0.235572 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.759610D-01 - MO Center= 3.8D-01, 2.5D+00, 1.2D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.466027 2 F pz 14 0.371986 2 F pz - 17 -0.294837 2 F py 16 0.272854 2 F px - 13 -0.245389 2 F py 20 0.223649 3 H s - 12 0.218719 2 F px 6 -0.173482 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.418223D-01 - MO Center= 3.5D-01, 1.8D+00, 1.0D+00, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.486825 2 F py 13 0.390475 2 F py - 36 -0.272808 6 Cl py 18 0.265699 2 F pz - 32 -0.232173 6 Cl py 6 0.208992 1 C s - 14 0.210004 2 F pz 9 0.150601 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.207278D-01 - MO Center= -1.1D-02, 5.3D-01, 6.3D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.765693 1 C py 4 0.424573 1 C py - 36 0.419340 6 Cl py 32 0.241575 6 Cl py - 6 -0.184673 1 C s 34 0.158139 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.017438D-01 - MO Center= -3.4D-01, 7.9D-01, -4.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.123540 1 C s 24 -1.363473 5 H s - 22 -1.333486 4 H s 9 -0.486557 1 C pz - 20 -0.361145 3 H s 7 -0.303869 1 C px - 1 -0.152991 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.516884D-01 - MO Center= -3.4D-01, 8.0D-01, -4.8D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.598767 4 H s 24 -1.564927 5 H s - 7 -1.266349 1 C px 9 0.761056 1 C pz - 3 -0.254559 1 C px 8 -0.172684 1 C py - 5 0.152981 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.237526D-01 - MO Center= 4.2D-01, 1.1D+00, 9.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.281830 3 H s 9 -1.265956 1 C pz - 6 -0.896366 1 C s 7 -0.710346 1 C px - 24 -0.488600 5 H s 22 -0.468202 4 H s - 8 -0.334185 1 C py 15 -0.283897 2 F s - 17 0.264874 2 F py 5 -0.198803 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.351214D-01 - MO Center= 3.2D-01, -1.8D+00, 1.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.727872 6 Cl s 34 -1.625955 6 Cl s - 32 -0.406445 6 Cl py 26 -0.404350 6 Cl s - 36 0.337896 6 Cl py 6 -0.206632 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.201151D-01 - MO Center= 1.8D-01, -9.6D-01, 9.7D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.003646 6 Cl pz 37 -0.892829 6 Cl pz - 9 -0.582999 1 C pz 31 0.401441 6 Cl px - 35 -0.355945 6 Cl px 29 -0.293035 6 Cl pz - 5 0.288571 1 C pz 19 0.286644 3 H s - 7 -0.227506 1 C px 21 -0.177807 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.250161D-01 - MO Center= 2.3D-01, -9.5D-01, 1.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.998667 6 Cl px 35 -0.893020 6 Cl px - 7 -0.585159 1 C px 33 -0.414500 6 Cl pz - 37 0.371000 6 Cl pz 27 -0.291193 6 Cl px - 3 0.270741 1 C px 23 -0.270716 5 H s - 9 0.246768 1 C pz 21 0.240201 4 H s - - Vector 26 Occ=0.000000D+00 E= 9.068326D-01 - MO Center= 1.1D-01, -6.5D-01, 2.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.259243 6 Cl py 32 -1.056205 6 Cl py - 34 0.756947 6 Cl s 8 0.641489 1 C py - 30 -0.610384 6 Cl s 21 -0.311075 4 H s - 23 -0.303914 5 H s 9 -0.294695 1 C pz - 28 0.294661 6 Cl py 4 -0.243209 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.434194D-01 - MO Center= 9.3D-02, 3.1D-01, 1.7D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.248823 1 C px 9 -0.646788 1 C pz - 3 -0.619792 1 C px 35 -0.616886 6 Cl px - 31 0.522589 6 Cl px 23 0.442069 5 H s - 21 -0.410129 4 H s 37 0.326146 6 Cl pz - 5 0.319678 1 C pz 33 -0.277471 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.592157D-01 - MO Center= -7.3D-02, 1.4D-01, -9.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.242269 1 C pz 5 -0.650566 1 C pz - 7 0.626566 1 C px 37 -0.628363 6 Cl pz - 33 0.529560 6 Cl pz 19 -0.427231 3 H s - 3 -0.355241 1 C px 35 -0.353383 6 Cl px - 31 0.299885 6 Cl px 21 0.238161 4 H s - - - center of mass - -------------- - x = 0.43311096 y = 0.34066552 z = 0.79137275 - - moments of inertia (a.u.) - ------------------ - 870.559725307475 -9.028999830481 -14.684491617690 - -9.028999830481 87.767339210655 -191.418083258264 - -14.684491617690 -191.418083258264 808.678844515237 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.44 1.99 0.43 1.44 1.17 1.42 - 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.64 0.44 0.20 - 4 H 1 0.72 0.48 0.23 - 5 H 1 0.72 0.48 0.23 - 6 Cl 17 17.70 2.00 1.96 5.91 1.07 2.94 0.95 2.87 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.077447 0.000000 14.043405 - 1 0 1 0 -1.166709 0.000000 13.083202 - 1 0 0 1 -2.136994 0.000000 25.952280 - - 2 2 0 0 -19.959299 0.000000 15.404258 - 2 1 1 0 -1.986645 0.000000 8.512805 - 2 1 0 1 -1.599934 0.000000 18.186440 - 2 0 2 0 -45.402661 0.000000 389.572049 - 2 0 1 1 -9.349074 0.000000 99.504513 - 2 0 0 2 -24.091702 0.000000 59.023054 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.145189 1.537185 0.015635 -0.011039 0.031041 -0.011012 - 2 F 0.741360 5.110458 2.404991 0.004022 0.002101 0.005977 - 3 H 0.772447 2.101102 1.698482 -0.002725 -0.007571 -0.007473 - 4 H 0.801335 1.706125 -1.735488 -0.002801 -0.008402 0.009401 - 5 H -2.130335 1.306029 -0.012121 0.010538 -0.007805 0.000656 - 6 Cl 0.517579 -2.779252 0.250746 0.002004 -0.009364 0.002451 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 6 energy= -595.636144 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12415181 1.40013649 0.02211814 2.000 - 2 1.06892924 5.00218516 2.93107457 1.720 - 3 0.75416436 2.18129061 1.68423922 1.300 - 4 0.79328604 1.70202136 -1.73525747 1.300 - 5 -2.12777969 1.30508480 -0.01705142 1.300 - 6 0.53510178 -2.62132969 0.28675876 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 28, 452 ) 452 - 3 ( 4, 34 ) 34 - 4 ( 11, 162 ) 162 - 5 ( 16, 152 ) 152 - 6 ( 28, 470 ) 470 - number of -cosmo- surface points = 108 - molecular surface = 90.488 angstrom**2 - molecular volume = 55.826 angstrom**3 - G(cav/disp) = 1.312 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 198.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 198.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.888D+04 #integrals = 1.780D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6420080199 1.08D-01 3.17D-02 194.7 - 2 -595.6430482789 1.05D-02 4.60D-03 194.7 - 3 -595.6430753041 1.06D-03 8.24D-04 194.8 - 4 -595.6430747000 2.21D-04 1.79D-04 194.9 - 5 -595.6430739574 4.43D-05 3.58D-05 195.0 - 6 -595.6430744624 7.95D-06 5.12D-06 195.1 - 7 -595.6430743434 1.21D-06 7.66D-07 195.1 - 8 -595.6430743133 2.73D-07 1.15D-07 195.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6430743133 - (electrostatic) solvation energy = 595.6430743133 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.643074313272 - One-electron energy = -1003.217265056806 - Two-electron energy = 319.561330497897 - Nuclear repulsion energy = 81.573779426863 - COSMO energy = 6.439080818774 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0523 - 2 -25.8285 - 3 -11.2278 - 4 -10.4426 - 5 -7.9061 - 6 -7.9038 - 7 -7.9038 - 8 -1.2558 - 9 -1.0427 - 10 -0.9193 - 11 -0.6130 - 12 -0.6082 - 13 -0.4488 - 14 -0.4199 - 15 -0.4184 - 16 -0.3621 - 17 -0.3598 - 18 -0.3344 - 19 0.1332 - 20 0.3057 - 21 0.3512 - 22 0.4611 - 23 0.7320 - 24 0.8128 - 25 0.8169 - 26 0.8863 - 27 0.9479 - 28 0.9665 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.255766D+00 - MO Center= 5.6D-01, 2.6D+00, 1.5D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821614 2 F s 10 -0.252228 2 F s - 11 0.229799 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.042743D+00 - MO Center= 1.9D-01, -8.3D-01, 1.0D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.501188 6 Cl s 34 0.435639 6 Cl s - 26 -0.403829 6 Cl s 6 0.305580 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.192788D-01 - MO Center= -8.1D-03, 2.8D-01, 1.0D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.569574 1 C s 34 -0.323207 6 Cl s - 30 -0.281639 6 Cl s 26 0.237767 6 Cl s - 2 0.195676 1 C s 1 -0.187155 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.130499D-01 - MO Center= -1.9D-01, 7.1D-01, -1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.348036 1 C px 7 0.264337 1 C px - 23 -0.231921 5 H s 21 0.222677 4 H s - 5 -0.187278 1 C pz 24 -0.167804 5 H s - 22 0.160984 4 H s - - Vector 12 Occ=2.000000D+00 E=-6.081558D-01 - MO Center= 8.2D-02, 9.1D-01, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.347389 1 C pz 9 0.290572 1 C pz - 19 0.240589 3 H s 3 0.175727 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.488187D-01 - MO Center= 2.2D-01, -7.7D-01, 1.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.486654 6 Cl py 36 0.431318 6 Cl py - 28 -0.231042 6 Cl py 8 -0.205982 1 C py - 4 -0.172917 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.198774D-01 - MO Center= 2.9D-01, -1.3D+00, 1.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.507199 6 Cl pz 37 0.481327 6 Cl pz - 31 0.271978 6 Cl px 35 0.258107 6 Cl px - 29 -0.237184 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.183989D-01 - MO Center= 2.7D-01, -1.3D+00, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.508595 6 Cl px 35 0.482953 6 Cl px - 33 -0.273902 6 Cl pz 37 -0.260104 6 Cl pz - 27 -0.237719 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.621191D-01 - MO Center= 5.6D-01, 2.6D+00, 1.5D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.574059 2 F px 12 0.457280 2 F px - 18 -0.282523 2 F pz 14 -0.225701 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.597930D-01 - MO Center= 5.6D-01, 2.6D+00, 1.5D+00, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.489447 2 F pz 14 0.385958 2 F pz - 17 -0.301092 2 F py 16 0.270794 2 F px - 13 -0.247487 2 F py 12 0.214319 2 F px - 20 0.157788 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.343516D-01 - MO Center= 5.0D-01, 2.2D+00, 1.3D+00, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.499366 2 F py 13 0.405101 2 F py - 6 0.287072 1 C s 18 0.279444 2 F pz - 20 -0.229704 3 H s 14 0.225341 2 F pz - 9 0.209149 1 C pz 36 -0.162684 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.332419D-01 - MO Center= 2.4D-02, 2.3D-01, 5.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.819993 1 C py 36 0.559629 6 Cl py - 4 0.393828 1 C py 6 -0.393599 1 C s - 32 0.279894 6 Cl py 34 0.263903 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.057250D-01 - MO Center= -3.5D-01, 7.9D-01, -4.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.074188 1 C s 24 -1.381402 5 H s - 22 -1.357935 4 H s 9 -0.563659 1 C pz - 7 -0.362333 1 C px 20 -0.261900 3 H s - - Vector 21 Occ=0.000000D+00 E= 3.511921D-01 - MO Center= -3.4D-01, 7.9D-01, -4.7D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.580010 4 H s 24 -1.554072 5 H s - 7 -1.268230 1 C px 9 0.757864 1 C pz - 3 -0.248835 1 C px 8 -0.174271 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.610993D-01 - MO Center= 4.1D-01, 1.1D+00, 8.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.273564 3 H s 9 -1.213507 1 C pz - 6 -0.985895 1 C s 7 -0.660808 1 C px - 8 -0.452664 1 C py 24 -0.391783 5 H s - 22 -0.378230 4 H s 15 -0.347639 2 F s - 17 0.315973 2 F py 5 -0.197073 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.319956D-01 - MO Center= 3.4D-01, -1.7D+00, 1.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.709161 6 Cl s 34 -1.647334 6 Cl s - 32 -0.463856 6 Cl py 26 -0.393098 6 Cl s - 36 0.349378 6 Cl py 6 -0.183597 1 C s - 8 -0.154561 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.128331D-01 - MO Center= 2.3D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.021567 6 Cl pz 37 -0.918537 6 Cl pz - 31 0.437762 6 Cl px 9 -0.414166 1 C pz - 35 -0.390311 6 Cl px 29 -0.296897 6 Cl pz - 19 0.263635 3 H s 5 0.241961 1 C pz - 36 -0.191883 6 Cl py 32 0.180160 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.168602D-01 - MO Center= 2.5D-01, -1.0D+00, 1.4D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.017494 6 Cl px 35 -0.917981 6 Cl px - 33 -0.459052 6 Cl pz 7 -0.439983 1 C px - 37 0.414692 6 Cl pz 27 -0.295430 6 Cl px - 23 -0.239086 5 H s 3 0.226807 1 C px - 21 0.219414 4 H s 9 0.205250 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.862924D-01 - MO Center= 1.2D-01, -5.9D-01, 6.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.366493 6 Cl py 34 1.024548 6 Cl s - 32 -1.011654 6 Cl py 8 0.870466 1 C py - 30 -0.747947 6 Cl s 4 -0.337945 1 C py - 28 0.279950 6 Cl py 21 -0.250445 4 H s - 23 -0.248866 5 H s 35 -0.242532 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.479294D-01 - MO Center= 8.3D-02, 3.6D-01, 1.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.260114 1 C px 9 -0.713618 1 C pz - 3 -0.627321 1 C px 35 -0.584770 6 Cl px - 23 0.454821 5 H s 31 0.444653 6 Cl px - 21 -0.441148 4 H s 5 0.356035 1 C pz - 37 0.338019 6 Cl pz 33 -0.258656 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.664614D-01 - MO Center= -9.1D-02, 2.5D-01, -1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.275860 1 C pz 7 0.704064 1 C px - 5 -0.679968 1 C pz 37 -0.600281 6 Cl pz - 33 0.452680 6 Cl pz 19 -0.417470 3 H s - 3 -0.394369 1 C px 35 -0.348298 6 Cl px - 21 0.277957 4 H s 23 0.265708 5 H s - - - center of mass - -------------- - x = 0.53550890 y = 0.36815476 z = 0.95534822 - - moments of inertia (a.u.) - ------------------ - 848.291296255874 -37.066591245418 -29.490839768771 - -37.066591245418 126.918418200336 -229.074667710724 - -29.490839768771 -229.074667710724 757.155574977923 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.56 1.99 0.40 1.47 1.21 1.49 - 2 F 9 9.82 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.64 0.43 0.21 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.54 2.00 1.96 5.91 1.09 2.95 0.93 2.71 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.305637 0.000000 17.391853 - 1 0 1 0 -1.908721 0.000000 14.046277 - 1 0 0 1 -2.658628 0.000000 31.319209 - - 2 2 0 0 -20.450420 0.000000 20.969159 - 2 1 1 0 -3.674242 0.000000 23.452641 - 2 1 0 1 -2.844573 0.000000 30.720012 - 2 0 2 0 -43.955343 0.000000 363.130431 - 2 0 1 1 -11.898236 0.000000 120.061209 - 2 0 0 2 -26.734442 0.000000 84.569709 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.124152 1.400136 0.022118 -0.008611 0.033587 -0.006520 - 2 F 1.068929 5.002185 2.931075 0.000057 0.004761 -0.000004 - 3 H 0.754164 2.181291 1.684239 -0.000190 -0.014912 -0.004640 - 4 H 0.793286 1.702021 -1.735257 -0.001251 -0.004249 0.008074 - 5 H -2.127780 1.305085 -0.017051 0.008081 -0.004188 0.002096 - 6 Cl 0.535102 -2.621330 0.286759 0.001915 -0.014998 0.000996 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 7 energy= -595.643074 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.10984769 1.32869778 0.03084449 2.000 - 2 1.45490897 4.79357218 3.52533379 1.720 - 3 0.74017258 2.22115380 1.67412685 1.300 - 4 0.78403605 1.69910150 -1.73591516 1.300 - 5 -2.12340129 1.30455808 -0.02486274 1.300 - 6 0.56097924 -2.48269700 0.35081548 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 190 ) 190 - 2 ( 29, 471 ) 471 - 3 ( 4, 12 ) 12 - 4 ( 11, 163 ) 163 - 5 ( 16, 156 ) 156 - 6 ( 28, 465 ) 465 - number of -cosmo- surface points = 109 - molecular surface = 91.636 angstrom**2 - molecular volume = 56.613 angstrom**3 - G(cav/disp) = 1.318 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 199.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 199.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.849D+04 #integrals = 1.780D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6488144706 8.44D-02 3.34D-02 195.8 - 2 -595.6494617938 6.72D-03 3.38D-03 195.9 - 3 -595.6494710981 3.12D-04 2.36D-04 196.0 - 4 -595.6494712306 5.83D-05 4.63D-05 196.0 - 5 -595.6494711347 6.74D-06 5.15D-06 196.1 - 6 -595.6494711979 2.33D-06 1.79D-06 196.2 - 7 -595.6494711195 3.61D-07 1.65D-07 196.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6494711195 - (electrostatic) solvation energy = 595.6494711195 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649471119534 - One-electron energy = -1004.137242334409 - Two-electron energy = 319.956397921760 - Nuclear repulsion energy = 82.092314172628 - COSMO energy = 6.439059120485 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0665 - 2 -25.8183 - 3 -11.2205 - 4 -10.4579 - 5 -7.9215 - 6 -7.9187 - 7 -7.9187 - 8 -1.2446 - 9 -1.0642 - 10 -0.9137 - 11 -0.6069 - 12 -0.6005 - 13 -0.4669 - 14 -0.4290 - 15 -0.4275 - 16 -0.3531 - 17 -0.3525 - 18 -0.3312 - 19 0.1486 - 20 0.3082 - 21 0.3490 - 22 0.4755 - 23 0.7306 - 24 0.8099 - 25 0.8128 - 26 0.8728 - 27 0.9499 - 28 0.9699 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.244550D+00 - MO Center= 7.7D-01, 2.5D+00, 1.9D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.823478 2 F s 10 -0.252651 2 F s - 11 0.229997 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.064244D+00 - MO Center= 2.0D-01, -7.9D-01, 1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.506242 6 Cl s 34 0.424620 6 Cl s - 26 -0.405353 6 Cl s 6 0.308781 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.136748D-01 - MO Center= -4.0D-03, 2.8D-01, 1.8D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.583833 1 C s 34 -0.326215 6 Cl s - 30 -0.282034 6 Cl s 26 0.235825 6 Cl s - 2 0.188937 1 C s 1 -0.186954 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.068717D-01 - MO Center= -1.7D-01, 6.5D-01, -1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.337258 1 C px 7 0.264355 1 C px - 23 -0.224028 5 H s 21 0.220001 4 H s - 5 -0.190378 1 C pz 24 -0.164760 5 H s - 22 0.161686 4 H s - - Vector 12 Occ=2.000000D+00 E=-6.004899D-01 - MO Center= 8.3D-02, 8.2D-01, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.336852 1 C pz 9 0.292284 1 C pz - 19 0.236585 3 H s 3 0.178016 1 C px - 7 0.154832 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.669496D-01 - MO Center= 2.1D-01, -7.6D-01, 1.7D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.489001 6 Cl py 36 0.407203 6 Cl py - 28 -0.231346 6 Cl py 8 -0.221864 1 C py - 4 -0.202459 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.289556D-01 - MO Center= 3.0D-01, -1.1D+00, 2.3D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.508864 6 Cl pz 37 0.473058 6 Cl pz - 31 0.270724 6 Cl px 35 0.251569 6 Cl px - 29 -0.236760 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.274549D-01 - MO Center= 2.7D-01, -1.2D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.509754 6 Cl px 35 0.474552 6 Cl px - 33 -0.276693 6 Cl pz 37 -0.257601 6 Cl pz - 27 -0.237076 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.531347D-01 - MO Center= 7.7D-01, 2.5D+00, 1.9D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.573467 2 F px 12 0.455900 2 F px - 18 -0.288076 2 F pz 14 -0.229358 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.525092D-01 - MO Center= 7.7D-01, 2.5D+00, 1.9D+00, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.438584 2 F pz 17 -0.393901 2 F py - 14 0.346066 2 F pz 13 -0.316467 2 F py - 16 0.255343 2 F px 12 0.201885 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.311746D-01 - MO Center= 6.9D-01, 2.2D+00, 1.7D+00, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.451563 2 F py 13 0.368741 2 F py - 18 0.341551 2 F pz 6 0.311922 1 C s - 20 -0.295929 3 H s 14 0.279406 2 F pz - 9 0.221393 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.485700D-01 - MO Center= 5.3D-02, 6.8D-02, 6.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.857751 1 C py 36 0.669656 6 Cl py - 6 -0.581645 1 C s 4 0.367876 1 C py - 34 0.364743 6 Cl s 32 0.297881 6 Cl py - 30 0.150735 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.081733D-01 - MO Center= -3.5D-01, 7.8D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.027731 1 C s 24 -1.383137 5 H s - 22 -1.368229 4 H s 9 -0.610050 1 C pz - 7 -0.394258 1 C px 20 -0.206646 3 H s - 8 0.196888 1 C py 30 0.163965 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.490246D-01 - MO Center= -3.4D-01, 7.8D-01, -4.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.555434 4 H s 24 -1.539679 5 H s - 7 -1.262460 1 C px 9 0.750532 1 C pz - 3 -0.245522 1 C px 8 -0.174045 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.754931D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.191905 3 H s 9 -1.160746 1 C pz - 6 -0.981411 1 C s 7 -0.620639 1 C px - 8 -0.494815 1 C py 24 -0.341485 5 H s - 22 -0.333511 4 H s 15 -0.326391 2 F s - 17 0.277791 2 F py 5 -0.205352 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.305540D-01 - MO Center= 3.6D-01, -1.7D+00, 2.2D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.697841 6 Cl s 34 -1.674418 6 Cl s - 32 -0.494063 6 Cl py 26 -0.385063 6 Cl s - 36 0.338703 6 Cl py 8 -0.210557 1 C py - 6 -0.165325 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.098647D-01 - MO Center= 2.6D-01, -1.0D+00, 2.0D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.036008 6 Cl pz 37 -0.942351 6 Cl pz - 31 0.446758 6 Cl px 35 -0.401378 6 Cl px - 9 -0.312223 1 C pz 29 -0.299880 6 Cl pz - 36 -0.247099 6 Cl py 19 0.244291 3 H s - 32 0.225738 6 Cl py 5 0.203794 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.127832D-01 - MO Center= 2.6D-01, -1.0D+00, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.033857 6 Cl px 35 -0.942746 6 Cl px - 33 -0.477723 6 Cl pz 37 0.436565 6 Cl pz - 7 -0.341478 1 C px 27 -0.299066 6 Cl px - 23 -0.217643 5 H s 21 0.201715 4 H s - 3 0.194920 1 C px 9 0.164369 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.727975D-01 - MO Center= 1.5D-01, -6.3D-01, 9.9D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.448122 6 Cl py 34 1.203731 6 Cl s - 32 -0.992412 6 Cl py 8 0.977999 1 C py - 30 -0.823476 6 Cl s 4 -0.349508 1 C py - 35 -0.306346 6 Cl px 28 0.274604 6 Cl py - 31 0.225683 6 Cl px 6 -0.223692 1 C s - - Vector 27 Occ=0.000000D+00 E= 9.498537D-01 - MO Center= 8.0D-02, 4.0D-01, 1.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.271391 1 C px 9 -0.724506 1 C pz - 3 -0.642509 1 C px 35 -0.568228 6 Cl px - 23 0.468058 5 H s 21 -0.455004 4 H s - 31 0.392186 6 Cl px 5 0.365548 1 C pz - 37 0.329066 6 Cl pz 33 -0.228642 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.698723D-01 - MO Center= -9.8D-02, 3.2D-01, -1.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.313026 1 C pz 7 0.727155 1 C px - 5 -0.698958 1 C pz 37 -0.574418 6 Cl pz - 19 -0.421676 3 H s 3 -0.402107 1 C px - 33 0.390265 6 Cl pz 35 -0.321676 6 Cl px - 21 0.303234 4 H s 23 0.291612 5 H s - - - center of mass - -------------- - x = 0.65712728 y = 0.36908169 z = 1.15270741 - - moments of inertia (a.u.) - ------------------ - 828.094814990691 -65.519966959814 -51.956359430764 - -65.519966959814 181.907609393868 -262.478577784791 - -51.956359430764 -262.478577784791 700.765070840943 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.49 1.23 1.55 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.37 - 3 H 1 0.66 0.42 0.24 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.42 2.00 1.96 5.91 1.10 2.96 0.91 2.59 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.614631 0.000000 21.372549 - 1 0 1 0 -2.248164 0.000000 14.133301 - 1 0 0 1 -3.236173 0.000000 37.790283 - - 2 2 0 0 -21.281629 0.000000 30.144502 - 2 1 1 0 -5.286534 0.000000 38.421663 - 2 1 0 1 -4.632312 0.000000 49.417548 - 2 0 2 0 -41.725099 0.000000 331.704311 - 2 0 1 1 -14.068227 0.000000 138.266473 - 2 0 0 2 -30.179795 0.000000 119.766449 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.109848 1.328698 0.030844 -0.005418 0.022523 -0.004120 - 2 F 1.454909 4.793572 3.525334 0.000005 0.007915 0.001497 - 3 H 0.740173 2.221154 1.674127 -0.000156 -0.013355 -0.004067 - 4 H 0.784036 1.699101 -1.735915 -0.000429 -0.002583 0.005403 - 5 H -2.123401 1.304558 -0.024863 0.005469 -0.002955 0.001933 - 6 Cl 0.560979 -2.482697 0.350815 0.000530 -0.011546 -0.000646 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 8 energy= -595.649471 - string: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.09740693 1.28596192 0.04302221 2.000 - 2 1.87186276 4.49185863 4.15122215 1.720 - 3 0.73693456 2.22675364 1.67124079 1.300 - 4 0.77499260 1.69742348 -1.73688484 1.300 - 5 -2.12036430 1.30592568 -0.03099462 1.300 - 6 0.61298109 -2.37352943 0.43764039 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 193 ) 193 - 2 ( 29, 496 ) 496 + 1 ( 16, 0 ) 0 + 2 ( 19, 0 ) 0 3 ( 0, 0 ) 0 - 4 ( 11, 168 ) 168 - 5 ( 16, 161 ) 161 - 6 ( 28, 461 ) 461 - number of -cosmo- surface points = 105 - molecular surface = 92.927 angstrom**2 - molecular volume = 57.349 angstrom**3 - G(cav/disp) = 1.325 kcal/mol + 4 ( 11, 0 ) 0 + 5 ( 9, 0 ) 0 + 6 ( 21, 0 ) 0 + number of -cosmo- surface points = 76 + molecular surface = 75.792 angstrom**2 + molecular volume = 47.659 angstrom**3 + G(cav/disp) = 1.239 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -91273,7 +62789,7 @@ string: finished bead 8 energy= -595.649471 - Forming initial guess at 200.7s + Forming initial guess at 158.1s Loading old vectors from job with title : @@ -91281,7 +62797,7 @@ string: finished bead 8 energy= -595.649471 F-CH3-Cl- NEB calculations - Starting SCF solution at 200.7s + Starting SCF solution at 158.1s @@ -91294,291 +62810,2109 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.817D+04 #integrals = 1.759D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6510794790 5.22D-02 1.88D-02 196.9 - 2 -595.6513533389 1.31D-03 4.89D-04 196.9 - 3 -595.6513529179 1.20D-04 8.32D-05 197.0 - 4 -595.6513529798 1.73D-05 1.36D-05 197.1 - 5 -595.6513531505 1.64D-06 1.29D-06 197.2 - 6 -595.6513530557 7.14D-07 2.88D-07 197.2 + 1 -592.8025559526 6.86D-01 2.18D-01 158.1 + 2 -592.8214689137 1.33D-01 6.54D-02 158.2 + 3 -592.8288141358 4.30D-02 2.50D-02 158.3 + 4 -592.8300869833 1.47D-02 3.54D-03 158.5 + 5 -592.8301221562 2.18D-03 9.74D-04 158.7 + 6 -592.8301238320 8.20D-04 3.52D-04 158.9 + 7 -592.8301241038 3.74D-04 1.52D-04 159.2 + 8 -592.8301241923 4.88D-05 2.19D-05 159.6 + 9 -592.8301241941 1.29D-05 7.12D-06 159.9 + 10 -592.8301241945 4.59D-06 2.74D-06 160.1 + 11 -592.8301241929 2.12D-06 1.22D-06 160.3 + 12 -592.8301241937 3.06D-07 1.23D-07 160.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6513530557 - (electrostatic) solvation energy = 595.6513530557 (******** kcal/mol) + sol phase energy = -592.8301241937 + (electrostatic) solvation energy = 592.8301241937 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.651353055723 - One-electron energy = -1004.198372102322 - Two-electron energy = 319.935175236999 - Nuclear repulsion energy = 82.177019235293 - COSMO energy = 6.434824574306 + Total SCF energy = -592.830124193715 + One-electron energy = -1156.643758209401 + Two-electron energy = 393.581767802902 + Nuclear repulsion energy = 162.426228332261 + COSMO energy = 7.805637880522 - Time for solution = 0.5s + Time for solution = 2.4s Final eigenvalues ----------------- 1 - 1 -104.0753 - 2 -25.8095 - 3 -11.2215 - 4 -10.4678 - 5 -7.9315 - 6 -7.9283 + 1 -104.1044 + 2 -26.0708 + 3 -11.2024 + 4 -10.5668 + 5 -8.0386 + 6 -8.0080 + 7 -8.0069 + 8 -1.9146 + 9 -1.4961 + 10 -1.0200 + 11 -0.9693 + 12 -0.8069 + 13 -0.6750 + 14 -0.6028 + 15 -0.5516 + 16 -0.4090 + 17 -0.2660 + 18 -0.0310 + 19 0.3204 + 20 0.3510 + 21 0.4403 + 22 0.5323 + 23 0.6396 + 24 0.6874 + 25 0.8496 + 26 0.8590 + 27 0.8916 + 28 1.1473 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.496076D+00 + MO Center= -1.6D-01, 7.2D-01, 6.3D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.594169 2 F s 30 -0.360787 6 Cl s + 26 0.312873 6 Cl s 6 -0.289269 1 C s + 4 0.227570 1 C py 10 -0.172399 2 F s + 11 0.158793 2 F s + + Vector 10 Occ=2.000000D+00 E=-1.019959D+00 + MO Center= -3.5D-01, 7.2D-01, 6.2D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.408683 2 F s 19 -0.328897 3 H s + 3 -0.271132 1 C px 31 -0.222509 6 Cl px + 4 -0.193252 1 C py 34 0.167191 6 Cl s + 30 0.160071 6 Cl s 23 0.154156 5 H s + + Vector 11 Occ=2.000000D+00 E=-9.693070D-01 + MO Center= -7.7D-02, 6.0D-01, -2.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.293832 2 F s 5 0.272115 1 C pz + 3 -0.240903 1 C px 33 0.216294 6 Cl pz + 31 -0.187678 6 Cl px 13 -0.166825 2 F py + 9 0.163024 1 C pz 23 0.160560 5 H s + 17 -0.151631 2 F py + + Vector 12 Occ=2.000000D+00 E=-8.069465D-01 + MO Center= -4.5D-02, 5.0D-01, 5.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.747734 1 C s 34 -0.612091 6 Cl s + 30 -0.303042 6 Cl s 20 -0.260431 3 H s + 26 0.227104 6 Cl s 18 -0.225749 2 F pz + 14 -0.213294 2 F pz 33 -0.214145 6 Cl pz + 2 0.156572 1 C s + + Vector 13 Occ=2.000000D+00 E=-6.749758D-01 + MO Center= 3.8D-03, 3.7D-01, 2.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.703677 6 Cl s 20 -0.337480 3 H s + 18 -0.327700 2 F pz 14 -0.299854 2 F pz + 32 -0.294923 6 Cl py 4 0.267774 1 C py + 8 0.202106 1 C py 30 0.196245 6 Cl s + 33 0.171033 6 Cl pz 26 -0.163292 6 Cl s + + Vector 14 Occ=2.000000D+00 E=-6.028040D-01 + MO Center= -1.9D-01, 1.4D+00, 3.4D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.464837 2 F px 12 0.414730 2 F px + 20 0.289666 3 H s 18 -0.242967 2 F pz + 31 -0.235021 6 Cl px 17 0.229965 2 F py + 14 -0.203990 2 F pz 13 0.198955 2 F py + 6 -0.161649 1 C s + + Vector 15 Occ=2.000000D+00 E=-5.515916D-01 + MO Center= -2.2D-01, 1.0D+00, 1.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.418033 2 F py 13 0.334803 2 F py + 32 0.317932 6 Cl py 16 -0.256326 2 F px + 20 -0.247172 3 H s 5 0.236772 1 C pz + 12 -0.230245 2 F px 9 0.189379 1 C pz + 6 0.171060 1 C s 14 -0.170902 2 F pz + + Vector 16 Occ=2.000000D+00 E=-4.090418D-01 + MO Center= -1.7D-02, 1.9D-01, -1.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.484327 6 Cl pz 37 0.424365 6 Cl pz + 22 0.265938 4 H s 29 -0.217131 6 Cl pz + 36 0.201945 6 Cl py 5 -0.185583 1 C pz + 24 0.186096 5 H s 15 -0.184987 2 F s + 32 0.180296 6 Cl py 17 0.179345 2 F py + + Vector 17 Occ=2.000000D+00 E=-2.659919D-01 + MO Center= -8.0D-02, 4.8D-03, 4.7D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.716717 6 Cl px 31 0.485717 6 Cl px + 7 -0.378756 1 C px 24 0.350741 5 H s + 3 -0.326927 1 C px 20 0.212846 3 H s + 27 -0.209713 6 Cl px 37 -0.200362 6 Cl pz + 23 0.197023 5 H s 16 0.187062 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.096719D-02 + MO Center= -3.9D-01, 4.7D-01, 3.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.345964 5 H s 36 -0.678140 6 Cl py + 7 0.610186 1 C px 34 -0.603044 6 Cl s + 15 -0.541702 2 F s 8 0.439700 1 C py + 37 -0.428678 6 Cl pz 9 0.361916 1 C pz + 17 0.341259 2 F py 4 0.318466 1 C py + + Vector 19 Occ=0.000000D+00 E= 3.204451D-01 + MO Center= 3.0D-01, 3.3D-01, -1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.347210 4 H s 9 1.489735 1 C pz + 24 -1.308535 5 H s 7 -1.010404 1 C px + 6 -0.974339 1 C s 34 0.767993 6 Cl s + 20 -0.627512 3 H s 37 -0.395338 6 Cl pz + 36 0.350972 6 Cl py 8 0.219971 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.509508D-01 + MO Center= -5.6D-01, 1.5D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.482291 1 C s 34 -2.256899 6 Cl s + 24 -1.805150 5 H s 36 -1.523608 6 Cl py + 9 0.912672 1 C pz 7 -0.711248 1 C px + 37 0.535807 6 Cl pz 8 -0.466945 1 C py + 35 0.442882 6 Cl px 15 -0.399294 2 F s + + Vector 21 Occ=0.000000D+00 E= 4.403035D-01 + MO Center= -7.9D-02, 1.5D-01, -1.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.888957 1 C s 34 -3.726223 6 Cl s + 20 -2.851736 3 H s 36 -1.625125 6 Cl py + 7 1.463747 1 C px 37 1.461213 6 Cl pz + 24 1.388148 5 H s 9 1.311933 1 C pz + 8 -1.096311 1 C py 35 1.032653 6 Cl px + + Vector 22 Occ=0.000000D+00 E= 5.323265D-01 + MO Center= -1.3D-02, -6.9D-03, 3.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 6.156098 3 H s 34 -3.230212 6 Cl s + 6 -2.854877 1 C s 36 -2.067832 6 Cl py + 8 -1.785976 1 C py 9 -1.535700 1 C pz + 24 0.904884 5 H s 37 0.785956 6 Cl pz + 7 -0.643663 1 C px 35 0.575961 6 Cl px + + Vector 23 Occ=0.000000D+00 E= 6.395631D-01 + MO Center= 6.2D-02, 6.0D-01, -1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.286619 3 H s 34 -1.302072 6 Cl s + 15 -0.699595 2 F s 36 -0.650543 6 Cl py + 7 0.552353 1 C px 31 -0.487310 6 Cl px + 9 0.384106 1 C pz 19 -0.369127 3 H s + 35 0.354510 6 Cl px 22 -0.320793 4 H s + + Vector 24 Occ=0.000000D+00 E= 6.874285D-01 + MO Center= -3.9D-01, 8.5D-01, -7.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.998433 1 C py 6 1.862675 1 C s + 34 -1.410361 6 Cl s 30 -1.013710 6 Cl s + 20 0.960840 3 H s 24 -0.673390 5 H s + 22 -0.622894 4 H s 33 0.468230 6 Cl pz + 9 0.465501 1 C pz 36 -0.454259 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.495779D-01 + MO Center= 1.8D-01, -2.0D-01, 6.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.392140 6 Cl px 24 1.236296 5 H s + 20 -1.229005 3 H s 34 1.198710 6 Cl s + 31 -1.099178 6 Cl px 36 0.846258 6 Cl py + 9 -0.799023 1 C pz 22 -0.796251 4 H s + 6 -0.685073 1 C s 37 -0.444253 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.589982D-01 + MO Center= 6.1D-02, -1.5D-01, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.177371 6 Cl pz 36 1.024829 6 Cl py + 33 -0.827176 6 Cl pz 32 -0.708955 6 Cl py + 8 -0.702062 1 C py 9 -0.460857 1 C pz + 22 0.445215 4 H s 24 -0.401995 5 H s + 20 -0.368099 3 H s 5 0.338869 1 C pz + + Vector 27 Occ=0.000000D+00 E= 8.915529D-01 + MO Center= 9.5D-03, -1.2D-01, 2.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 6.646503 6 Cl s 20 -4.739433 3 H s + 8 2.204188 1 C py 36 1.859282 6 Cl py + 30 -1.657551 6 Cl s 24 -1.011799 5 H s + 35 -0.748697 6 Cl px 32 0.652019 6 Cl py + 37 -0.544427 6 Cl pz 15 0.417054 2 F s + + Vector 28 Occ=0.000000D+00 E= 1.147277D+00 + MO Center= -2.3D-01, 7.2D-01, -3.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.181109 1 C pz 7 -2.713071 1 C px + 24 -2.504287 5 H s 22 2.189053 4 H s + 6 0.805128 1 C s 15 -0.755345 2 F s + 3 0.690492 1 C px 5 -0.644167 1 C pz + 33 -0.364121 6 Cl pz 30 -0.271181 6 Cl s + + + center of mass + -------------- + x = -0.15210381 y = 0.82326043 z = 0.17815395 + + moments of inertia (a.u.) + ------------------ + 175.682632121813 27.192797527228 1.200817244306 + 27.192797527228 32.243682492391 -20.034539091588 + 1.200817244306 -20.034539091588 162.868395408640 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.26 1.99 0.47 2.70 0.47 0.63 + 2 F 9 9.36 1.99 0.45 2.53 1.56 2.84 + 3 H 1 0.87 0.78 0.09 + 4 H 1 0.78 0.48 0.30 + 5 H 1 1.66 0.63 1.03 + 6 Cl 17 17.06 2.00 1.96 5.91 1.14 3.20 1.02 1.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 0.949179 0.000000 -5.702391 + 1 0 1 0 -0.663487 0.000000 28.725996 + 1 0 0 1 -0.601896 0.000000 4.717901 + + 2 2 0 0 -23.323382 0.000000 7.412659 + 2 1 1 0 1.667143 0.000000 -17.540911 + 2 1 0 1 0.259882 0.000000 -2.109371 + 2 0 2 0 -24.800384 0.000000 97.192838 + 2 0 1 1 -0.474419 0.000000 13.117727 + 2 0 0 2 -20.259318 0.000000 14.557127 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.481301 1.114617 -0.711306 1.302752 -1.147880 2.598370 + 2 F -0.456363 3.015733 0.787760 0.123380 -0.986011 -0.493032 + 3 H 0.088382 1.549797 0.218541 -0.839702 -0.588607 -0.869074 + 4 H 0.542366 0.943073 -2.242909 0.008190 -0.138912 0.141100 + 5 H -1.863148 0.723706 0.155627 0.528987 -0.074339 -0.012223 + 6 Cl 0.148534 -0.489405 0.221449 -1.123607 2.935749 -1.365140 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 4 energy= -592.830124 + string: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53187172 1.14011705 -0.72714442 2.000 + 2 -0.72424511 2.05542551 0.39958472 1.720 + 3 0.11634615 1.48364317 0.15463327 1.300 + 4 0.60426197 0.95110146 -2.12369757 1.300 + 5 -1.57936186 0.81451201 0.40738434 1.300 + 6 -0.08381800 0.19087725 0.09656034 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 16, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 5, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 73 + molecular surface = 63.566 angstrom**2 + molecular volume = 40.691 angstrom**3 + G(cav/disp) = 1.178 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 160.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 160.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -583.3830059696 3.26D+00 1.10D+00 160.7 + 2 -583.6364081764 1.06D+00 4.82D-01 160.8 + 3 -583.6874550320 6.39D-01 3.18D-01 160.8 + 4 -583.6997878782 2.95D-01 1.61D-01 161.0 + 5 -583.7025831982 1.15D-01 6.71D-02 161.1 + 6 -583.7030668342 1.34D-02 9.49D-03 161.2 + 7 -583.7032095505 6.82D-03 2.91D-03 161.4 + 8 -583.7032263965 2.97D-03 1.30D-03 161.6 + 9 -583.7032295534 1.30D-03 5.75D-04 161.9 + 10 -583.7032301564 5.73D-04 2.53D-04 162.2 + 11 -583.7032302793 2.52D-04 1.11D-04 162.5 + 12 -583.7032302980 1.11D-04 4.88D-05 162.8 + 13 -583.7032303033 4.89D-05 2.14D-05 163.0 + 14 -583.7032303045 2.15D-05 9.41D-06 163.3 + 15 -583.7032303034 9.49D-06 4.14D-06 163.6 + 16 -583.7032303108 4.17D-06 1.81D-06 163.8 + 17 -583.7032303079 1.84D-06 7.88D-07 163.9 + 18 -583.7032303031 8.07D-07 3.44D-07 164.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -583.7032303031 + (electrostatic) solvation energy = 583.7032303031 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -583.703230303069 + One-electron energy = -1298.612731562603 + Two-electron energy = 455.509585493514 + Nuclear repulsion energy = 251.395604643333 + COSMO energy = 8.004311122687 + + Time for solution = 3.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.6267 + 2 -26.7232 + 3 -12.2708 + 4 -11.2387 + 5 -8.6991 + 6 -8.6292 + 7 -8.6117 + 8 -3.4569 + 9 -2.1565 + 10 -1.7151 + 11 -1.4709 + 12 -1.3686 + 13 -0.8927 + 14 -0.7801 + 15 -0.4611 + 16 -0.3481 + 17 -0.2845 + 18 -0.0628 + 19 0.2681 + 20 0.4119 + 21 0.4418 + 22 0.4640 + 23 0.5006 + 24 0.6823 + 25 0.7857 + 26 0.8394 + 27 0.9280 + 28 1.1299 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-2.156485D+00 + MO Center= -4.0D-01, 7.3D-01, 5.9D-02, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.588937 3 H s 6 0.462174 1 C s + 15 -0.411593 2 F s 12 0.333444 2 F px + 3 0.310784 1 C px 9 0.270994 1 C pz + 23 -0.259573 5 H s 24 -0.217378 5 H s + 30 -0.204496 6 Cl s 22 0.151540 4 H s + + Vector 10 Occ=2.000000D+00 E=-1.715100D+00 + MO Center= -3.4D-01, 8.7D-01, 6.9D-03, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.703425 6 Cl s 14 0.410441 2 F pz + 4 -0.366271 1 C py 30 0.340020 6 Cl s + 6 -0.330468 1 C s 26 -0.309384 6 Cl s + 20 -0.237768 3 H s 15 -0.225589 2 F s + 18 0.213837 2 F pz 13 -0.171391 2 F py + + Vector 11 Occ=2.000000D+00 E=-1.470858D+00 + MO Center= -3.5D-01, 1.1D+00, 3.3D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.927166 2 F s 6 -0.656793 1 C s + 14 0.351612 2 F pz 34 0.325814 6 Cl s + 2 -0.276257 1 C s 5 -0.243782 1 C pz + 13 0.221238 2 F py 26 0.194142 6 Cl s + 18 0.155108 2 F pz 10 -0.154095 2 F s + + Vector 12 Occ=2.000000D+00 E=-1.368615D+00 + MO Center= -1.4D-01, 5.1D-01, -3.7D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.299813 2 F py 6 0.273257 1 C s + 26 -0.267355 6 Cl s 30 0.256270 6 Cl s + 5 -0.247919 1 C pz 33 -0.225798 6 Cl pz + 4 -0.206026 1 C py 34 0.204460 6 Cl s + 15 0.194840 2 F s 1 -0.168031 1 C s + + Vector 13 Occ=2.000000D+00 E=-8.927369D-01 + MO Center= -3.0D-01, 5.7D-01, -9.8D-05, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.418273 2 F px 31 -0.408168 6 Cl px + 12 0.396783 2 F px 3 -0.378328 1 C px + 34 0.315001 6 Cl s 17 0.285633 2 F py + 13 0.239535 2 F py 32 -0.210837 6 Cl py + 27 0.185427 6 Cl px 15 -0.174131 2 F s + + Vector 14 Occ=2.000000D+00 E=-7.800803D-01 + MO Center= 8.0D-02, 5.8D-02, 2.7D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.869110 6 Cl s 30 0.505592 6 Cl s + 6 -0.439291 1 C s 33 0.409799 6 Cl pz + 4 0.306625 1 C py 31 0.267946 6 Cl px + 29 -0.221405 6 Cl pz 15 -0.199669 2 F s + 26 -0.170340 6 Cl s 12 -0.160541 2 F px + + Vector 15 Occ=2.000000D+00 E=-4.611082D-01 + MO Center= -1.5D-01, 5.8D-01, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.602499 6 Cl s 5 -0.512375 1 C pz + 20 -0.429353 3 H s 33 0.372762 6 Cl pz + 4 0.332762 1 C py 22 0.307115 4 H s + 36 0.306478 6 Cl py 9 -0.265951 1 C pz + 35 -0.245058 6 Cl px 8 0.228599 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.480635D-01 + MO Center= -3.3D-01, 2.9D-01, -9.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.927378 1 C s 20 -0.822709 3 H s + 15 -0.799051 2 F s 7 0.690233 1 C px + 24 0.618240 5 H s 3 0.544244 1 C px + 17 0.456728 2 F py 34 -0.428528 6 Cl s + 23 0.381424 5 H s 9 0.362288 1 C pz + + Vector 17 Occ=2.000000D+00 E=-2.845114D-01 + MO Center= -9.1D-02, 1.2D-01, 3.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.679890 6 Cl py 7 -0.577906 1 C px + 32 0.533538 6 Cl py 15 -0.528652 2 F s + 3 -0.454420 1 C px 35 0.443752 6 Cl px + 20 0.389708 3 H s 24 -0.384409 5 H s + 31 0.315378 6 Cl px 8 -0.297378 1 C py + + Vector 18 Occ=2.000000D+00 E=-6.282846D-02 + MO Center= 5.2D-01, 4.7D-01, -9.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.886531 1 C s 22 -1.681323 4 H s + 20 -1.084436 3 H s 9 -0.690005 1 C pz + 34 0.558641 6 Cl s 37 0.461786 6 Cl pz + 24 -0.428610 5 H s 7 0.380502 1 C px + 35 -0.335429 6 Cl px 5 -0.292676 1 C pz + + Vector 19 Occ=0.000000D+00 E= 2.681307D-01 + MO Center= -1.0D+00, 3.9D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.339988 5 H s 20 2.789099 3 H s + 6 -2.603239 1 C s 34 -1.870941 6 Cl s + 9 -1.226641 1 C pz 36 -0.869030 6 Cl py + 22 -0.801147 4 H s 35 0.797680 6 Cl px + 37 -0.740497 6 Cl pz 19 0.249761 3 H s + + Vector 20 Occ=0.000000D+00 E= 4.119208D-01 + MO Center= 3.3D-01, 9.8D-01, 2.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 7.954748 3 H s 34 -3.559761 6 Cl s + 6 -2.628455 1 C s 36 -1.741586 6 Cl py + 9 -1.387582 1 C pz 35 -0.855502 6 Cl px + 22 -0.601084 4 H s 8 -0.523474 1 C py + 24 -0.421446 5 H s 16 -0.380768 2 F px + + Vector 21 Occ=0.000000D+00 E= 4.417919D-01 + MO Center= -1.5D-01, -2.8D-02, -3.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 13.373889 6 Cl s 6 -9.069245 1 C s + 36 3.726985 6 Cl py 24 -3.403828 5 H s + 37 -2.733785 6 Cl pz 20 -2.698435 3 H s + 35 -2.494498 6 Cl px 8 2.330132 1 C py + 7 -1.550156 1 C px 30 0.593824 6 Cl s + + Vector 22 Occ=0.000000D+00 E= 4.639562D-01 + MO Center= -8.7D-02, 3.0D-01, -1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.987260 6 Cl s 20 -3.291291 3 H s + 37 -1.723596 6 Cl pz 8 1.419475 1 C py + 22 -1.364095 4 H s 36 1.264375 6 Cl py + 7 0.864499 1 C px 9 0.822404 1 C pz + 23 0.349549 5 H s 15 -0.341926 2 F s + + Vector 23 Occ=0.000000D+00 E= 5.005563D-01 + MO Center= -1.8D-01, 3.5D-01, -6.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 6.864368 6 Cl s 6 -5.596668 1 C s + 36 3.242797 6 Cl py 20 -1.663676 3 H s + 9 -1.282321 1 C pz 35 -1.135696 6 Cl px + 15 0.901152 2 F s 37 -0.901081 6 Cl pz + 22 -0.876798 4 H s 7 0.586298 1 C px + + Vector 24 Occ=0.000000D+00 E= 6.822722D-01 + MO Center= -3.4D-01, 4.7D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 13.749246 6 Cl s 6 -8.932328 1 C s + 20 -5.741946 3 H s 36 4.297417 6 Cl py + 8 3.044252 1 C py 9 -2.590087 1 C pz + 37 -1.244656 6 Cl pz 22 -1.159294 4 H s + 35 -0.901266 6 Cl px 15 0.723203 2 F s + + Vector 25 Occ=0.000000D+00 E= 7.857403D-01 + MO Center= 2.4D-01, 2.3D-01, -2.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 8.427134 6 Cl s 6 -6.352994 1 C s + 9 -2.254459 1 C pz 36 2.222593 6 Cl py + 22 -1.645213 4 H s 37 -1.427359 6 Cl pz + 20 -1.331308 3 H s 31 -0.933486 6 Cl px + 7 -0.925437 1 C px 8 0.735495 1 C py + + Vector 26 Occ=0.000000D+00 E= 8.393958D-01 + MO Center= -3.4D-01, 2.9D-01, -2.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 6.270842 6 Cl s 6 -5.163308 1 C s + 9 -3.131344 1 C pz 22 -2.522272 4 H s + 7 2.253400 1 C px 24 2.140554 5 H s + 20 -2.075561 3 H s 8 1.351224 1 C py + 37 -1.242599 6 Cl pz 15 1.122352 2 F s + + Vector 27 Occ=0.000000D+00 E= 9.280145D-01 + MO Center= -3.5D-01, 2.2D-01, 5.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 14.852929 6 Cl s 20 -8.502635 3 H s + 24 -5.289311 5 H s 36 3.651502 6 Cl py + 9 2.927794 1 C pz 8 2.580508 1 C py + 35 -2.107687 6 Cl px 30 -2.080363 6 Cl s + 6 -1.864163 1 C s 37 -1.199017 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 1.129858D+00 + MO Center= -5.1D-01, 4.6D-01, -7.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.561563 5 H s 23 -1.292542 5 H s + 6 -0.940413 1 C s 37 -0.937693 6 Cl pz + 31 -0.870370 6 Cl px 9 0.815725 1 C pz + 20 -0.662414 3 H s 35 0.615003 6 Cl px + 16 -0.442047 2 F px 33 0.439015 6 Cl pz + + + center of mass + -------------- + x = -0.34698072 y = 0.90853721 z = 0.00968886 + + moments of inertia (a.u.) + ------------------ + 58.422045008719 14.912163769748 2.831819994403 + 14.912163769748 22.629540362843 -4.222532417708 + 2.831819994403 -4.222532417708 52.182354828201 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 5.09 2.02 0.66 3.72 -0.54 -0.78 + 2 F 9 8.10 1.99 0.53 3.16 1.26 1.16 + 3 H 1 1.29 1.12 0.18 + 4 H 1 2.52 0.37 2.15 + 5 H 1 1.05 0.78 0.28 + 6 Cl 17 17.94 2.00 1.97 5.93 1.12 3.12 1.68 2.12 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.153415 0.000000 -11.993096 + 1 0 1 0 0.609651 0.000000 31.833702 + 1 0 0 1 3.344052 0.000000 -0.686758 + + 2 2 0 0 -21.693107 0.000000 9.410590 + 2 1 1 0 -2.287972 0.000000 -17.847124 + 2 1 0 1 3.334309 0.000000 -2.330366 + 2 0 2 0 -19.016913 0.000000 50.210768 + 2 0 1 1 3.464911 0.000000 1.272389 + 2 0 0 2 -28.458830 0.000000 9.467917 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.531872 1.140117 -0.727144 3.901840 -5.461153 10.863945 + 2 F -0.724245 2.055426 0.399585 2.482650 -7.098417 -3.634352 + 3 H 0.116346 1.483643 0.154633 -2.738665 -1.657616 -0.536444 + 4 H 0.604262 0.951101 -2.123698 -0.208334 -0.166911 0.351118 + 5 H -1.579362 0.814512 0.407384 1.602023 0.611730 -0.478188 + 6 Cl -0.083818 0.190877 0.096560 -5.039514 13.772367 -6.566080 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 5 energy= -583.703230 + string: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.51796070 0.86116915 -0.78825430 2.000 + 2 0.02719377 2.40571350 1.02513506 1.720 + 3 -0.47194282 1.87329253 -0.25352765 1.300 + 4 0.61438420 0.96261386 -2.13938949 1.300 + 5 -1.60489405 0.82405257 0.41344694 1.300 + 6 -0.03027593 0.02027957 0.21373246 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 17, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 7, 0 ) 0 + 6 ( 20, 0 ) 0 + number of -cosmo- surface points = 73 + molecular surface = 66.759 angstrom**2 + molecular volume = 42.129 angstrom**3 + G(cav/disp) = 1.194 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 164.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 164.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -587.5273603603 4.93D+00 1.87D+00 164.3 + 2 -588.3802178152 2.23D+00 9.20D-01 164.4 + 3 -588.5165415415 8.49D-01 2.47D-01 164.5 + 4 -588.5620280270 5.96D-01 2.73D-01 164.6 + 5 -588.5765261067 4.03D-01 1.94D-01 164.8 + 6 -588.5824090700 2.24D-01 8.06D-02 164.9 + 7 -588.5845583927 2.23D-02 1.55D-02 165.0 + 8 -588.5849435108 1.07D-02 6.29D-03 165.2 + 9 -588.5849956112 4.93D-03 2.77D-03 165.3 + 10 -588.5850059931 2.22D-03 1.21D-03 165.6 + 11 -588.5850080320 9.87D-04 5.33D-04 165.8 + 12 -588.5850084289 4.36D-04 2.34D-04 166.1 + 13 -588.5850085055 1.92D-04 1.03D-04 166.5 + 14 -588.5850085230 8.44D-05 4.52D-05 166.8 + 15 -588.5850085244 3.71D-05 1.98D-05 167.1 + 16 -588.5850085236 1.63D-05 8.71D-06 167.3 + 17 -588.5850085232 7.16D-06 3.83D-06 167.5 + 18 -588.5850085260 3.14D-06 1.69D-06 167.7 + 19 -588.5850085253 1.38D-06 7.59D-07 167.8 + 20 -588.5850085300 6.14D-07 3.31D-07 168.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -588.5850085300 + (electrostatic) solvation energy = 588.5850085300 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -588.585008530019 + One-electron energy = -1232.614626446736 + Two-electron energy = 429.356417392187 + Nuclear repulsion energy = 206.731050255240 + COSMO energy = 7.942150269290 + + Time for solution = 3.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.3287 + 2 -26.0140 + 3 -11.6343 + 4 -10.8723 + 5 -8.3723 + 6 -8.2958 + 7 -8.2866 + 8 -2.1867 + 9 -1.4002 + 10 -1.2238 + 11 -1.1086 + 12 -0.9146 + 13 -0.6413 + 14 -0.5803 + 15 -0.4589 + 16 -0.3644 + 17 -0.1947 + 18 -0.0732 + 19 0.2921 + 20 0.3354 + 21 0.4988 + 22 0.5473 + 23 0.6065 + 24 0.7393 + 25 0.7762 + 26 0.8475 + 27 0.9291 + 28 1.0358 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.400227D+00 + MO Center= -3.6D-01, 4.6D-01, 1.0D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.525595 2 F s 26 0.344315 6 Cl s + 30 -0.322930 6 Cl s 23 -0.258305 5 H s + 34 -0.258811 6 Cl s 31 0.212975 6 Cl px + 4 0.174409 1 C py 1 0.168668 1 C s + 5 -0.163167 1 C pz + + Vector 10 Occ=2.000000D+00 E=-1.223788D+00 + MO Center= 7.2D-02, 3.3D-01, -3.2D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.503896 1 C s 3 0.397172 1 C px + 31 0.258204 6 Cl px 26 -0.235565 6 Cl s + 33 -0.197772 6 Cl pz 23 -0.181116 5 H s + 24 -0.157120 5 H s 9 0.150962 1 C pz + + Vector 11 Occ=2.000000D+00 E=-1.108649D+00 + MO Center= -5.9D-02, 8.6D-01, 3.5D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.541777 1 C s 34 -0.526582 6 Cl s + 15 -0.514366 2 F s 4 0.309070 1 C py + 19 0.281500 3 H s 30 -0.251578 6 Cl s + 14 -0.238256 2 F pz 5 0.174630 1 C pz + 18 -0.170210 2 F pz + + Vector 12 Occ=2.000000D+00 E=-9.146348D-01 + MO Center= -8.5D-02, 8.6D-01, 1.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.322155 6 Cl s 17 0.301295 2 F py + 13 0.294815 2 F py 20 0.258928 3 H s + 32 -0.256248 6 Cl py 33 -0.257466 6 Cl pz + 30 -0.241658 6 Cl s 15 0.230223 2 F s + 6 0.226088 1 C s + + Vector 13 Occ=2.000000D+00 E=-6.413185D-01 + MO Center= 2.2D-02, 1.1D+00, 3.6D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.677421 6 Cl s 16 0.494401 2 F px + 12 0.403284 2 F px 6 -0.322708 1 C s + 18 -0.276004 2 F pz 14 -0.239235 2 F pz + 24 -0.237144 5 H s 17 0.191355 2 F py + 3 -0.155750 1 C px + + Vector 14 Occ=2.000000D+00 E=-5.803445D-01 + MO Center= 6.0D-02, 2.2D-01, 2.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.488366 6 Cl s 6 0.474662 1 C s + 32 0.333695 6 Cl py 30 -0.293795 6 Cl s + 16 0.290149 2 F px 12 0.250200 2 F px + 36 0.241146 6 Cl py 18 0.196724 2 F pz + 14 0.186170 2 F pz 33 -0.175536 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.589367D-01 + MO Center= -1.4D-01, 5.3D-01, -2.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.427131 1 C py 33 0.372331 6 Cl pz + 15 -0.275289 2 F s 5 -0.262091 1 C pz + 22 0.257951 4 H s 34 0.256056 6 Cl s + 37 0.248600 6 Cl pz 8 0.227625 1 C py + 29 -0.219796 6 Cl pz 6 0.181411 1 C s + + Vector 16 Occ=2.000000D+00 E=-3.644339D-01 + MO Center= -1.1D-01, 7.9D-01, 7.6D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.561683 1 C s 17 0.539524 2 F py + 5 0.443182 1 C pz 15 -0.387453 2 F s + 34 -0.364439 6 Cl s 13 0.359551 2 F py + 18 0.339494 2 F pz 9 0.321879 1 C pz + 24 0.269472 5 H s 14 0.249885 2 F pz + + Vector 17 Occ=2.000000D+00 E=-1.947294D-01 + MO Center= -1.2D-01, 1.7D-01, -4.5D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.915633 6 Cl px 7 -0.771722 1 C px + 31 0.457803 6 Cl px 3 -0.436984 1 C px + 37 -0.349925 6 Cl pz 20 0.294102 3 H s + 33 -0.246207 6 Cl pz 18 0.165924 2 F pz + 22 -0.161755 4 H s 27 -0.156877 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-7.321301D-02 + MO Center= -1.1D-02, 3.2D-01, 5.8D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.915941 1 C s 24 -0.761126 5 H s + 35 -0.721310 6 Cl px 36 -0.672562 6 Cl py + 22 -0.545081 4 H s 8 0.450528 1 C py + 18 0.406526 2 F pz 4 0.362856 1 C py + 7 0.327392 1 C px 32 -0.297794 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.920611D-01 + MO Center= 4.0D-01, 2.7D-01, -9.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -2.048310 4 H s 6 2.031133 1 C s + 34 -1.360927 6 Cl s 9 -1.114168 1 C pz + 24 0.987714 5 H s 37 0.887339 6 Cl pz + 7 0.815185 1 C px 8 -0.476870 1 C py + 20 0.348563 3 H s 5 -0.212963 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.353729D-01 + MO Center= -9.7D-01, 2.4D-01, 3.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.620104 1 C s 24 -2.838777 5 H s + 34 -2.100424 6 Cl s 37 1.389109 6 Cl pz + 9 0.998208 1 C pz 8 -0.858761 1 C py + 22 0.705554 4 H s 7 -0.576994 1 C px + 20 0.486221 3 H s 33 0.234147 6 Cl pz + + Vector 21 Occ=0.000000D+00 E= 4.988221D-01 + MO Center= -1.1D-01, -1.7D-02, -1.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -11.232332 6 Cl s 6 10.613425 1 C s + 36 -3.158059 6 Cl py 37 2.886927 6 Cl pz + 24 2.489181 5 H s 35 2.225856 6 Cl px + 9 1.906671 1 C pz 7 1.540177 1 C px + 8 -1.232783 1 C py 20 -1.082183 3 H s + + Vector 22 Occ=0.000000D+00 E= 5.472596D-01 + MO Center= -1.3D-01, 6.9D-01, 1.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 6.226397 3 H s 34 -6.023926 6 Cl s + 8 -2.534994 1 C py 37 2.111683 6 Cl pz + 36 -2.007343 6 Cl py 35 1.162965 6 Cl px + 24 1.074484 5 H s 9 -0.837734 1 C pz + 22 0.615824 4 H s 6 -0.537228 1 C s + + Vector 23 Occ=0.000000D+00 E= 6.064749D-01 + MO Center= -3.2D-01, 7.2D-01, -4.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.556075 3 H s 34 -1.379331 6 Cl s + 9 0.976601 1 C pz 15 -0.856663 2 F s + 24 -0.628071 5 H s 32 -0.543604 6 Cl py + 7 0.531451 1 C px 17 -0.263138 2 F py + 5 -0.225610 1 C pz 31 -0.220337 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 7.392737D-01 + MO Center= 1.1D-01, 4.6D-01, 2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -3.433783 6 Cl s 6 3.269436 1 C s + 36 -1.711896 6 Cl py 20 -1.702596 3 H s + 8 1.451863 1 C py 30 1.255864 6 Cl s + 9 0.925223 1 C pz 15 0.696464 2 F s + 24 0.604357 5 H s 22 0.523163 4 H s + + Vector 25 Occ=0.000000D+00 E= 7.762415D-01 + MO Center= 6.7D-02, 1.5D-01, -4.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.560803 3 H s 34 -2.900933 6 Cl s + 22 -2.019749 4 H s 8 -1.582791 1 C py + 7 1.304847 1 C px 36 -1.288913 6 Cl py + 24 1.119816 5 H s 9 -1.018273 1 C pz + 35 0.902673 6 Cl px 33 0.736459 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.475142D-01 + MO Center= -6.6D-02, 4.2D-01, -4.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 12.727871 6 Cl s 6 -5.966244 1 C s + 20 -5.657955 3 H s 8 4.938468 1 C py + 37 -2.710068 6 Cl pz 9 -2.007649 1 C pz + 36 1.995404 6 Cl py 22 -1.410894 4 H s + 35 -1.217518 6 Cl px 7 -0.806795 1 C px + + Vector 27 Occ=0.000000D+00 E= 9.291081D-01 + MO Center= -4.5D-01, -9.1D-02, -1.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.137942 5 H s 6 -2.812970 1 C s + 9 -2.706877 1 C pz 30 1.590613 6 Cl s + 35 1.453415 6 Cl px 22 -1.300694 4 H s + 31 -0.874467 6 Cl px 36 0.649636 6 Cl py + 32 -0.566484 6 Cl py 15 0.537503 2 F s + + Vector 28 Occ=0.000000D+00 E= 1.035776D+00 + MO Center= -4.0D-01, 3.8D-01, -2.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.376801 1 C pz 7 -2.842970 1 C px + 24 -2.641606 5 H s 22 2.222949 4 H s + 6 2.165314 1 C s 34 -1.077270 6 Cl s + 35 0.984356 6 Cl px 3 0.931185 1 C px + 30 -0.904690 6 Cl s 8 -0.713788 1 C py + + + center of mass + -------------- + x = -0.11931316 y = 0.87600889 z = 0.22460835 + + moments of inertia (a.u.) + ------------------ + 101.466570815969 -1.451831765516 -5.178786765185 + -1.451831765516 35.872484874406 -23.073882841871 + -5.178786765185 -23.073882841871 76.562306055699 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.49 2.02 0.56 3.51 0.35 0.06 + 2 F 9 9.50 1.99 0.44 2.71 1.52 2.84 + 3 H 1 0.91 0.72 0.19 + 4 H 1 1.07 0.47 0.60 + 5 H 1 1.08 0.68 0.41 + 6 Cl 17 16.95 2.00 1.97 5.92 1.08 3.05 0.96 1.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.210674 0.000000 -4.840164 + 1 0 1 0 -0.521193 0.000000 30.823148 + 1 0 0 1 -0.267352 0.000000 6.150671 + + 2 2 0 0 -20.314235 0.000000 4.807821 + 2 1 1 0 0.046034 0.000000 -3.713154 + 2 1 0 1 -0.971026 0.000000 0.732303 + 2 0 2 0 -22.892574 0.000000 61.658695 + 2 0 1 1 0.461647 0.000000 16.002759 + 2 0 0 2 -21.225959 0.000000 18.774975 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.517961 0.861169 -0.788254 3.678084 -4.226379 8.757805 + 2 F 0.027194 2.405713 1.025135 -0.604689 -1.861971 -1.775938 + 3 H -0.471943 1.873293 -0.253528 0.245438 -1.457771 0.249696 + 4 H 0.614384 0.962614 -2.139389 -0.015349 -0.115380 0.204515 + 5 H -1.604894 0.824053 0.413447 0.845522 -0.155286 -0.171510 + 6 Cl -0.030276 0.020280 0.213732 -4.149006 7.816786 -7.264568 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 6 energy= -588.585009 + string: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49035321 0.81540072 -0.76367503 2.000 + 2 0.17642891 3.28960369 1.40301131 1.720 + 3 -0.45073227 1.98027005 -0.16482514 1.300 + 4 0.57692185 0.97371296 -2.27243844 1.300 + 5 -2.00105724 0.78995450 -0.00331309 1.300 + 6 0.00660183 -0.62044194 0.36081964 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 8, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 84 + molecular surface = 78.904 angstrom**2 + molecular volume = 49.024 angstrom**3 + G(cav/disp) = 1.255 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 168.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 168.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -593.2436606575 2.82D+00 7.70D-01 168.2 + 2 -593.5881058487 1.34D+00 4.69D-01 168.3 + 3 -593.6330493333 4.63D-01 1.62D-01 168.4 + 4 -593.6404706201 1.34D-01 4.80D-02 168.5 + 5 -593.6412515840 1.34D-02 9.82D-03 168.6 + 6 -593.6413250706 1.55D-03 6.38D-04 168.7 + 7 -593.6413256458 2.48D-04 8.29D-05 168.9 + 8 -593.6413256588 4.20D-05 1.26D-05 169.2 + 9 -593.6413256579 7.30D-06 2.36D-06 169.4 + 10 -593.6413256575 1.29D-06 4.32D-07 169.5 + 11 -593.6413256577 2.56D-07 1.01D-07 169.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -593.6413256577 + (electrostatic) solvation energy = 593.6413256577 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -593.641325657747 + One-electron energy = -1131.646544894699 + Two-electron energy = 382.713233035566 + Nuclear repulsion energy = 147.754835835579 + COSMO energy = 7.537150365807 + + Time for solution = 1.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0518 + 2 -25.8343 + 3 -11.1172 + 4 -10.5225 + 5 -7.9974 + 6 -7.9644 + 7 -7.9621 + 8 -1.5359 + 9 -1.3204 + 10 -0.9405 + 11 -0.8594 + 12 -0.7431 + 13 -0.5991 + 14 -0.4225 + 15 -0.3970 + 16 -0.3693 + 17 -0.2879 + 18 -0.1853 + 19 0.3119 + 20 0.3285 + 21 0.4635 + 22 0.5893 + 23 0.7168 + 24 0.7409 + 25 0.8322 + 26 0.8932 + 27 0.9140 + 28 1.2368 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.320421D+00 + MO Center= 2.2D-02, 1.4D+00, 5.4D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.727495 2 F s 10 -0.227215 2 F s + 11 0.206927 2 F s 30 -0.202929 6 Cl s + 26 0.170486 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.405438D-01 + MO Center= -2.0D-01, 4.1D-01, -1.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.332138 1 C s 34 -0.313587 6 Cl s + 4 0.265598 1 C py 15 -0.252621 2 F s + 30 -0.250307 6 Cl s 3 -0.226807 1 C px + 9 0.199583 1 C pz 26 0.194080 6 Cl s + 5 0.189874 1 C pz 23 0.181628 5 H s + + Vector 11 Occ=2.000000D+00 E=-8.594435D-01 + MO Center= -1.0D-01, 4.8D-01, -1.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.448041 1 C s 3 0.290725 1 C px + 34 -0.288733 6 Cl s 31 0.276737 6 Cl px + 4 0.222512 1 C py 15 -0.209363 2 F s + 7 0.192603 1 C px 19 0.169506 3 H s + + Vector 12 Occ=2.000000D+00 E=-7.430612D-01 + MO Center= -7.6D-02, 1.1D-01, -9.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.583551 6 Cl s 6 -0.305818 1 C s + 33 0.297496 6 Cl pz 30 0.245841 6 Cl s + 5 0.227739 1 C pz 8 0.214989 1 C py + 20 -0.200996 3 H s 26 -0.199884 6 Cl s + 31 0.162967 6 Cl px 9 0.159618 1 C pz + + Vector 13 Occ=2.000000D+00 E=-5.990927D-01 + MO Center= -9.1D-02, -1.9D-01, 1.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.534474 6 Cl s 32 -0.438156 6 Cl py + 5 -0.273072 1 C pz 4 0.270929 1 C py + 28 0.235455 6 Cl py 33 0.189370 6 Cl pz + 6 -0.172466 1 C s 36 -0.165283 6 Cl py + 9 -0.151784 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.224732D-01 + MO Center= 5.1D-02, 1.2D+00, 4.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.454774 2 F pz 14 0.382370 2 F pz + 20 -0.303746 3 H s 33 0.232586 6 Cl pz + 36 0.224191 6 Cl py 37 0.203135 6 Cl pz + 22 0.180954 4 H s 6 0.166967 1 C s + 16 0.161859 2 F px + + Vector 15 Occ=2.000000D+00 E=-3.969726D-01 + MO Center= 8.6D-02, 1.7D+00, 7.2D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.587392 2 F px 12 0.466498 2 F px + 18 -0.221392 2 F pz 14 -0.171671 2 F pz + 20 -0.162542 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.693110D-01 + MO Center= 6.3D-02, 1.5D+00, 6.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.608068 2 F py 13 0.476538 2 F py + 34 -0.225862 6 Cl s 33 0.184564 6 Cl pz + 37 0.172691 6 Cl pz 32 0.156386 6 Cl py + + Vector 17 Occ=2.000000D+00 E=-2.878601D-01 + MO Center= -1.8D-02, 8.6D-03, 7.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.605833 6 Cl px 31 0.444720 6 Cl px + 37 -0.348647 6 Cl pz 7 -0.317324 1 C px + 33 -0.261382 6 Cl pz 3 -0.208305 1 C px + 9 0.196190 1 C pz 6 0.192721 1 C s + 27 -0.191584 6 Cl px 22 -0.190529 4 H s + + Vector 18 Occ=2.000000D+00 E=-1.852990D-01 + MO Center= -1.1D-01, 3.5D-01, 1.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.549187 1 C s 35 -0.473600 6 Cl px + 8 0.467774 1 C py 36 -0.421356 6 Cl py + 24 -0.386256 5 H s 9 0.368237 1 C pz + 18 0.333184 2 F pz 37 -0.333076 6 Cl pz + 20 -0.327861 3 H s 4 0.261417 1 C py + + Vector 19 Occ=0.000000D+00 E= 3.119212D-01 + MO Center= -5.8D-01, 2.9D-01, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.465417 1 C s 24 -1.779397 5 H s + 22 -0.847184 4 H s 34 -0.809911 6 Cl s + 37 0.696897 6 Cl pz 7 -0.614530 1 C px + 8 -0.477444 1 C py 20 0.436199 3 H s + 9 -0.269254 1 C pz 36 -0.188686 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 3.284902D-01 + MO Center= -2.1D-01, 3.4D-01, -7.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.278102 4 H s 24 -2.003513 5 H s + 9 1.619161 1 C pz 7 -1.582473 1 C px + 35 0.386529 6 Cl px 37 -0.330693 6 Cl pz + 20 -0.261173 3 H s 3 -0.196868 1 C px + 5 0.175258 1 C pz 6 0.172175 1 C s + + Vector 21 Occ=0.000000D+00 E= 4.634779D-01 + MO Center= 4.6D-02, -6.1D-01, 3.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -5.761408 6 Cl s 6 5.273180 1 C s + 36 -2.757069 6 Cl py 37 2.062462 6 Cl pz + 8 -1.428572 1 C py 9 1.416839 1 C pz + 24 1.082614 5 H s 35 0.983158 6 Cl px + 7 0.967480 1 C px 22 0.446390 4 H s + + Vector 22 Occ=0.000000D+00 E= 5.892848D-01 + MO Center= -3.4D-01, 1.2D+00, -2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 4.459152 3 H s 6 -3.526918 1 C s + 9 -1.176167 1 C pz 8 -1.144894 1 C py + 15 -0.752613 2 F s 37 0.679763 6 Cl pz + 34 -0.482509 6 Cl s 30 0.445583 6 Cl s + 36 -0.339049 6 Cl py 33 -0.336760 6 Cl pz + + Vector 23 Occ=0.000000D+00 E= 7.168342D-01 + MO Center= -1.6D-01, 1.3D-01, -2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.563385 3 H s 8 -2.963961 1 C py + 30 -1.390002 6 Cl s 34 -1.077135 6 Cl s + 37 0.836108 6 Cl pz 6 -0.580764 1 C s + 15 -0.485742 2 F s 36 -0.414594 6 Cl py + 24 -0.402295 5 H s 26 0.287679 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 7.408955D-01 + MO Center= -2.6D-01, -6.6D-02, -2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.633784 3 H s 34 -1.298180 6 Cl s + 8 -0.829861 1 C py 7 0.711136 1 C px + 32 -0.710712 6 Cl py 15 -0.520541 2 F s + 31 -0.495690 6 Cl px 35 0.497286 6 Cl px + 37 0.473846 6 Cl pz 36 0.395042 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.321954D-01 + MO Center= 3.5D-01, -3.2D-01, -2.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.917451 6 Cl s 8 2.025097 1 C py + 20 -1.435505 3 H s 37 -1.304482 6 Cl pz + 22 -1.149114 4 H s 31 -0.862547 6 Cl px + 6 -0.670021 1 C s 35 0.544347 6 Cl px + 32 0.515384 6 Cl py 30 -0.484836 6 Cl s + + Vector 26 Occ=0.000000D+00 E= 8.931511D-01 + MO Center= -1.9D-01, 3.2D-01, 2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 5.363415 6 Cl s 20 -4.304750 3 H s + 8 3.142069 1 C py 36 1.708595 6 Cl py + 6 -1.112078 1 C s 33 -0.969151 6 Cl pz + 9 -0.806751 1 C pz 30 -0.689695 6 Cl s + 35 -0.659230 6 Cl px 15 0.566272 2 F s + + Vector 27 Occ=0.000000D+00 E= 9.139708D-01 + MO Center= -4.3D-01, 4.7D-02, -1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.394089 5 H s 34 -1.355990 6 Cl s + 35 1.267049 6 Cl px 8 -0.860065 1 C py + 31 -0.700394 6 Cl px 20 -0.666791 3 H s + 9 -0.513133 1 C pz 30 0.498108 6 Cl s + 37 0.498473 6 Cl pz 19 0.408115 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.236832D+00 + MO Center= -2.3D-01, 4.8D-01, -2.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.058675 1 C px 9 -2.686528 1 C pz + 24 2.554652 5 H s 22 -2.017659 4 H s + 34 -1.005202 6 Cl s 3 -0.811427 1 C px + 5 0.649705 1 C pz 30 0.499021 6 Cl s + 20 0.480826 3 H s 37 0.480904 6 Cl pz + + + center of mass + -------------- + x = -0.06074805 y = 0.78791907 z = 0.40075885 + + moments of inertia (a.u.) + ------------------ + 232.836381271488 -7.460759670015 -9.719529441884 + -7.460759670015 50.898982450046 -48.036979283051 + -9.719529441884 -48.036979283051 197.536205122255 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.93 2.00 0.50 2.74 0.66 1.04 + 2 F 9 9.80 1.98 0.42 2.52 1.55 3.33 + 3 H 1 0.61 0.58 0.03 + 4 H 1 0.74 0.49 0.25 + 5 H 1 0.83 0.55 0.28 + 6 Cl 17 17.09 2.00 1.96 5.92 1.11 3.26 1.06 1.79 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.394120 0.000000 -3.116896 + 1 0 1 0 -1.721899 0.000000 27.695262 + 1 0 0 1 -1.393418 0.000000 11.738409 + + 2 2 0 0 -18.570961 0.000000 6.263791 + 2 1 1 0 -0.178785 0.000000 0.843232 + 2 1 0 1 -1.404072 0.000000 3.285006 + 2 0 2 0 -28.635398 0.000000 113.420436 + 2 0 1 1 -3.060005 0.000000 31.454486 + 2 0 0 2 -21.142897 0.000000 28.619563 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.490353 0.815401 -0.763675 0.875216 -1.545869 2.358621 + 2 F 0.176429 3.289604 1.403011 -0.075437 -0.255987 -0.238920 + 3 H -0.450732 1.980270 -0.164825 -0.049879 -0.820622 -0.249978 + 4 H 0.576922 0.973713 -2.272438 0.016499 -0.062471 0.118303 + 5 H -2.001057 0.789954 -0.003313 0.336037 -0.132583 0.085303 + 6 Cl 0.006602 -0.620442 0.360820 -1.102436 2.817532 -2.073328 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 7 energy= -593.641326 + string: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49138628 0.81463319 -0.76358666 2.000 + 2 0.35624485 4.09819500 1.89315586 1.720 + 3 -0.32154553 2.14267028 0.05659062 1.300 + 4 0.57685646 0.97866928 -2.33812690 1.300 + 5 -2.26971969 0.75312868 -0.45665992 1.300 + 6 0.05988515 -1.26373691 0.60360132 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 11, 0 ) 0 + 6 ( 23, 0 ) 0 + number of -cosmo- surface points = 89 + molecular surface = 89.823 angstrom**2 + molecular volume = 55.844 angstrom**3 + G(cav/disp) = 1.309 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 169.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 169.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0069135120 2.05D+00 6.05D-01 169.8 + 2 -595.2299317756 1.46D+00 5.58D-01 169.9 + 3 -595.2529073379 5.53D-01 2.29D-01 170.0 + 4 -595.2573968182 3.10D-01 1.25D-01 170.1 + 5 -595.2580648138 1.77D-02 7.71D-03 170.2 + 6 -595.2581112122 7.52D-04 2.47D-04 170.3 + 7 -595.2581113121 8.79D-05 3.67D-05 170.5 + 8 -595.2581113147 1.26D-05 5.87D-06 170.7 + 9 -595.2581113187 1.88D-06 9.24D-07 170.8 + 10 -595.2581113201 3.01D-07 1.44D-07 170.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2581113201 + (electrostatic) solvation energy = 595.2581113201 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.258111320150 + One-electron energy = -1066.107334873871 + Two-electron energy = 350.690249274693 + Nuclear repulsion energy = 113.092973163993 + COSMO energy = 7.066001115035 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0549 + 2 -25.8062 + 3 -11.0774 + 4 -10.4718 + 5 -7.9381 + 6 -7.9287 7 -7.9282 - 8 -1.2348 - 9 -1.0813 - 10 -0.9122 - 11 -0.6054 - 12 -0.6012 - 13 -0.4822 - 14 -0.4337 - 15 -0.4327 - 16 -0.3453 - 17 -0.3452 - 18 -0.3281 - 19 0.1605 - 20 0.3081 - 21 0.3446 - 22 0.4573 - 23 0.7296 - 24 0.8086 - 25 0.8096 - 26 0.8650 - 27 0.9503 - 28 0.9699 + 8 -1.3102 + 9 -1.2441 + 10 -0.8779 + 11 -0.7112 + 12 -0.6644 + 13 -0.5806 + 14 -0.4015 + 15 -0.3797 + 16 -0.3485 + 17 -0.3475 + 18 -0.2924 + 19 0.3201 + 20 0.3625 + 21 0.4048 + 22 0.6061 + 23 0.6976 + 24 0.7962 + 25 0.8228 + 26 0.8384 + 27 0.9246 + 28 1.0785 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.234780D+00 - MO Center= 9.9D-01, 2.4D+00, 2.2D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.310216D+00 + MO Center= -1.3D-01, 8.6D-03, 5.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.827522 2 F s 10 -0.253191 2 F s - 11 0.229845 2 F s + 30 0.440916 6 Cl s 6 0.415581 1 C s + 26 -0.340414 6 Cl s 15 0.189739 2 F s + 1 -0.158064 1 C s 2 0.152606 1 C s + 34 0.150451 6 Cl s - Vector 9 Occ=2.000000D+00 E=-1.081275D+00 - MO Center= 2.2D-01, -7.3D-01, 1.7D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.244114D+00 + MO Center= 1.6D-01, 2.0D+00, 9.2D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.506042 6 Cl s 34 0.410781 6 Cl s - 26 -0.403131 6 Cl s 6 0.317104 1 C s + 15 0.784767 2 F s 10 -0.243509 2 F s + 11 0.222801 2 F s - Vector 10 Occ=2.000000D+00 E=-9.122231D-01 - MO Center= 1.1D-02, 2.7D-01, 3.7D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.779446D-01 + MO Center= -2.0D-01, 1.9D-01, -5.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.586833 1 C s 34 -0.334903 6 Cl s - 30 -0.288732 6 Cl s 26 0.239614 6 Cl s - 1 -0.185306 1 C s 2 0.184077 1 C s + 6 0.576187 1 C s 34 -0.482822 6 Cl s + 30 -0.362485 6 Cl s 26 0.283285 6 Cl s + 19 0.177547 3 H s 4 0.169858 1 C py + 1 -0.152527 1 C s - Vector 11 Occ=2.000000D+00 E=-6.053564D-01 - MO Center= -1.6D-01, 6.0D-01, -1.5D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-7.112330D-01 + MO Center= -1.4D-01, 2.1D-01, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.334738 1 C px 7 0.270099 1 C px - 23 -0.220514 5 H s 21 0.213193 4 H s - 5 -0.183618 1 C pz 24 -0.161893 5 H s - 22 0.156460 4 H s + 3 0.299857 1 C px 7 0.264653 1 C px + 31 0.234625 6 Cl px 21 0.198267 4 H s + 9 -0.190732 1 C pz 5 -0.189589 1 C pz + 23 -0.161704 5 H s - Vector 12 Occ=2.000000D+00 E=-6.011693D-01 - MO Center= 8.5D-02, 7.4D-01, 2.5D-01, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-6.643513D-01 + MO Center= -1.2D-01, 1.8D-01, 8.0D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.336356 1 C pz 9 0.294511 1 C pz - 19 0.235055 3 H s 3 0.172048 1 C px - 7 0.151607 1 C px + 33 0.292905 6 Cl pz 4 0.283178 1 C py + 8 0.261478 1 C py 34 0.257811 6 Cl s + 31 0.185032 6 Cl px 5 0.180240 1 C pz + 19 0.180052 3 H s 9 0.162369 1 C pz - Vector 13 Occ=2.000000D+00 E=-4.822169D-01 - MO Center= 2.2D-01, -7.0D-01, 1.8D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-5.805515D-01 + MO Center= -1.4D-01, -3.4D-01, -3.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.484038 6 Cl py 36 0.379099 6 Cl py - 8 -0.237390 1 C py 28 -0.228252 6 Cl py - 4 -0.224709 1 C py + 32 0.471344 6 Cl py 34 -0.419654 6 Cl s + 5 0.236933 1 C pz 28 -0.221193 6 Cl py + 4 -0.213731 1 C py 9 0.208500 1 C pz + 36 0.183283 6 Cl py 33 -0.151762 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.336811D-01 - MO Center= 3.2D-01, -1.1D+00, 2.7D-01, r^2= 1.7D+00 + Vector 14 Occ=2.000000D+00 E=-4.015333D-01 + MO Center= 6.8D-02, 1.9D-01, 3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.501352 6 Cl pz 37 0.460464 6 Cl pz - 31 0.278409 6 Cl px 35 0.255671 6 Cl px - 29 -0.232428 6 Cl pz + 33 0.433403 6 Cl pz 37 0.406074 6 Cl pz + 18 0.226517 2 F pz 20 -0.220967 3 H s + 36 0.219274 6 Cl py 32 0.213557 6 Cl py + 29 -0.196706 6 Cl pz 14 0.191933 2 F pz + 22 0.184414 4 H s - Vector 15 Occ=2.000000D+00 E=-4.327445D-01 - MO Center= 2.9D-01, -1.1D+00, 2.0D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.796753D-01 + MO Center= -7.1D-02, -4.6D-02, 2.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.502170 6 Cl px 35 0.461949 6 Cl px - 33 -0.289774 6 Cl pz 37 -0.266552 6 Cl pz - 27 -0.232765 6 Cl px + 35 0.526653 6 Cl px 31 0.514996 6 Cl px + 27 -0.233247 6 Cl px 24 0.217062 5 H s + 7 -0.197423 1 C px 18 0.189607 2 F pz + 3 -0.184854 1 C px 23 0.170006 5 H s + 14 0.157683 2 F pz - Vector 16 Occ=2.000000D+00 E=-3.453117D-01 - MO Center= 9.9D-01, 2.4D+00, 2.2D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.484973D-01 + MO Center= 1.8D-01, 2.1D+00, 9.8D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.577556 2 F px 12 0.458396 2 F px - 18 -0.285120 2 F pz 14 -0.226430 2 F pz + 16 0.584515 2 F px 12 0.461418 2 F px + 18 -0.240689 2 F pz 14 -0.187611 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.451649D-01 - MO Center= 9.9D-01, 2.4D+00, 2.2D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.475023D-01 + MO Center= 1.8D-01, 2.1D+00, 9.9D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.495740 2 F py 13 0.394195 2 F py - 18 -0.360247 2 F pz 14 -0.285196 2 F pz - 16 -0.199320 2 F px 12 -0.157850 2 F px + 17 0.509893 2 F py 13 0.399127 2 F py + 18 -0.324803 2 F pz 14 -0.258270 2 F pz + 16 -0.215347 2 F px 12 -0.170551 2 F px - Vector 18 Occ=2.000000D+00 E=-3.280968D-01 - MO Center= 9.1D-01, 2.2D+00, 2.0D+00, r^2= 1.2D+00 + Vector 18 Occ=2.000000D+00 E=-2.924081D-01 + MO Center= 4.2D-02, 1.2D+00, 5.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.416443 2 F pz 17 0.375863 2 F py - 14 0.339017 2 F pz 20 -0.325058 3 H s - 13 0.305339 2 F py 6 0.303011 1 C s - 9 0.207318 1 C pz 16 0.189410 2 F px - 12 0.154309 2 F px + 6 0.404697 1 C s 18 0.365717 2 F pz + 20 -0.318571 3 H s 8 0.306328 1 C py + 17 0.304161 2 F py 14 0.297125 2 F pz + 9 0.262859 1 C pz 13 0.247820 2 F py + 37 -0.232758 6 Cl pz 36 -0.214910 6 Cl py - Vector 19 Occ=0.000000D+00 E= 1.604986D-01 - MO Center= 8.1D-02, -2.1D-02, 9.2D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 3.200777D-01 + MO Center= -5.3D-01, 2.3D-01, -4.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.878460 1 C py 36 0.749126 6 Cl py - 6 -0.744195 1 C s 34 0.448791 6 Cl s - 4 0.349339 1 C py 32 0.305440 6 Cl py - 7 -0.154200 1 C px + 6 2.756528 1 C s 24 -1.542207 5 H s + 22 -1.061750 4 H s 34 -0.903924 6 Cl s + 37 0.568032 6 Cl pz 36 -0.515253 6 Cl py + 7 -0.454509 1 C px 8 -0.431099 1 C py + 9 -0.265290 1 C pz 30 0.192859 6 Cl s - Vector 20 Occ=0.000000D+00 E= 3.081215D-01 - MO Center= -3.5D-01, 7.8D-01, -4.4D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.625292D-01 + MO Center= -2.9D-01, 3.6D-01, -9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.991122 1 C s 24 -1.381455 5 H s - 22 -1.357119 4 H s 9 -0.620207 1 C pz - 7 -0.413683 1 C px 8 0.254599 1 C py - 20 -0.201730 3 H s 30 0.175373 6 Cl s + 22 2.091403 4 H s 24 -1.794466 5 H s + 7 -1.595262 1 C px 9 1.223489 1 C pz + 35 0.337806 6 Cl px 20 -0.242717 3 H s + 37 -0.217820 6 Cl pz 3 -0.212025 1 C px - Vector 21 Occ=0.000000D+00 E= 3.445522D-01 - MO Center= -3.3D-01, 7.8D-01, -4.6D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 4.048116D-01 + MO Center= -7.4D-02, -3.6D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.537085 4 H s 24 -1.513654 5 H s - 7 -1.248350 1 C px 9 0.745528 1 C pz - 3 -0.243736 1 C px 8 -0.171805 1 C py + 34 2.489790 6 Cl s 6 -2.164341 1 C s + 36 1.844138 6 Cl py 9 -1.284482 1 C pz + 8 1.127254 1 C py 37 -1.061212 6 Cl pz + 7 -0.719036 1 C px 24 -0.719990 5 H s + 22 -0.507561 4 H s 20 0.478045 3 H s - Vector 22 Occ=0.000000D+00 E= 4.573390D-01 - MO Center= 3.8D-01, 1.1D+00, 8.5D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 6.061417D-01 + MO Center= -1.0D-01, 5.1D-01, 1.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.079335 3 H s 9 -1.117708 1 C pz - 6 -0.921414 1 C s 7 -0.596002 1 C px - 8 -0.487703 1 C py 24 -0.339380 5 H s - 22 -0.332270 4 H s 15 -0.249081 2 F s - 5 -0.214697 1 C pz 18 0.201696 2 F pz + 20 3.601342 3 H s 8 -2.066182 1 C py + 6 -1.969260 1 C s 9 -0.888204 1 C pz + 30 -0.720195 6 Cl s 37 0.682878 6 Cl pz + 15 -0.569132 2 F s 7 -0.293620 1 C px + 35 0.267631 6 Cl px 17 0.245537 2 F py - Vector 23 Occ=0.000000D+00 E= 7.296096D-01 - MO Center= 3.9D-01, -1.6D+00, 2.7D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 6.976067D-01 + MO Center= -3.0D-01, 4.2D-01, -3.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.705756 6 Cl s 30 1.695826 6 Cl s - 32 -0.504457 6 Cl py 26 -0.380519 6 Cl s - 36 0.315626 6 Cl py 8 -0.249565 1 C py - 28 0.152422 6 Cl py + 30 1.118517 6 Cl s 34 -1.119754 6 Cl s + 20 0.799458 3 H s 36 -0.730491 6 Cl py + 37 0.600905 6 Cl pz 24 0.590498 5 H s + 6 -0.429466 1 C s 32 0.420095 6 Cl py + 33 -0.417069 6 Cl pz 9 -0.408720 1 C pz - Vector 24 Occ=0.000000D+00 E= 8.085657D-01 - MO Center= 2.9D-01, -1.0D+00, 2.4D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 7.962402D-01 + MO Center= 7.1D-03, -1.0D+00, -3.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.044046 6 Cl pz 37 -0.959385 6 Cl pz - 31 0.451248 6 Cl px 35 -0.409660 6 Cl px - 29 -0.301264 6 Cl pz 36 -0.277477 6 Cl py - 32 0.259732 6 Cl py 9 -0.254603 1 C pz - 19 0.226387 3 H s 5 0.174131 1 C pz + 34 1.933870 6 Cl s 8 1.100705 1 C py + 30 -1.029706 6 Cl s 32 0.945114 6 Cl py + 20 -0.884593 3 H s 37 -0.767460 6 Cl pz + 36 -0.413673 6 Cl py 33 0.305579 6 Cl pz + 28 -0.269530 6 Cl py 22 -0.236451 4 H s - Vector 25 Occ=0.000000D+00 E= 8.096270D-01 - MO Center= 2.9D-01, -1.0D+00, 2.1D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.227621D-01 + MO Center= 2.5D-01, -5.8D-01, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.041719 6 Cl px 35 -0.958160 6 Cl px - 33 -0.488505 6 Cl pz 37 0.450219 6 Cl pz - 27 -0.300566 6 Cl px 7 -0.280246 1 C px - 23 -0.206770 5 H s 21 0.190248 4 H s - 3 0.176197 1 C px 32 0.161600 6 Cl py + 31 1.151654 6 Cl px 35 -1.136515 6 Cl px + 20 0.731703 3 H s 8 -0.702225 1 C py + 34 -0.610390 6 Cl s 24 -0.383075 5 H s + 27 -0.324190 6 Cl px 22 0.322041 4 H s + 36 -0.315554 6 Cl py 30 0.262071 6 Cl s - Vector 26 Occ=0.000000D+00 E= 8.650460D-01 - MO Center= 2.0D-01, -7.0D-01, 1.5D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.383745D-01 + MO Center= -3.1D-01, -3.7D-01, 4.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.510415 6 Cl py 34 1.314959 6 Cl s - 8 1.008421 1 C py 32 -0.995506 6 Cl py - 30 -0.864270 6 Cl s 35 -0.346630 6 Cl px - 4 -0.326302 1 C py 6 -0.314262 1 C s - 28 0.276080 6 Cl py 31 0.242887 6 Cl px + 34 1.811050 6 Cl s 20 -1.367895 3 H s + 8 1.285386 1 C py 33 -0.995763 6 Cl pz + 30 -0.813286 6 Cl s 35 -0.626161 6 Cl px + 36 0.560028 6 Cl py 37 0.498526 6 Cl pz + 24 -0.445110 5 H s 31 0.295890 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.503223D-01 - MO Center= 8.2D-02, 4.2D-01, 1.9D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.246103D-01 + MO Center= -1.9D-01, 5.8D-01, -2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.272912 1 C px 9 -0.728592 1 C pz - 3 -0.652307 1 C px 35 -0.562074 6 Cl px - 23 0.472769 5 H s 21 -0.462856 4 H s - 5 0.373196 1 C pz 31 0.360708 6 Cl px - 37 0.324815 6 Cl pz 33 -0.209305 6 Cl pz + 20 1.245126 3 H s 7 0.611482 1 C px + 37 -0.529642 6 Cl pz 19 -0.461363 3 H s + 4 -0.416931 1 C py 9 0.400227 1 C pz + 35 -0.382136 6 Cl px 5 -0.359369 1 C pz + 6 -0.353235 1 C s 23 0.353195 5 H s - Vector 28 Occ=0.000000D+00 E= 9.699032D-01 - MO Center= -9.0D-02, 3.5D-01, -1.1D-01, r^2= 2.5D+00 + Vector 28 Occ=0.000000D+00 E= 1.078524D+00 + MO Center= -7.4D-02, 5.1D-01, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.345443 1 C pz 7 0.745524 1 C px - 5 -0.704136 1 C pz 37 -0.552710 6 Cl pz - 19 -0.450601 3 H s 3 -0.399489 1 C px - 33 0.343460 6 Cl pz 21 0.304969 4 H s - 35 -0.301439 6 Cl px 23 0.294152 5 H s + 7 1.875266 1 C px 9 -1.650793 1 C pz + 24 0.937029 5 H s 22 -0.861861 4 H s + 21 -0.664120 4 H s 5 0.569048 1 C pz + 3 -0.517655 1 C px 23 0.336119 5 H s + 35 -0.298257 6 Cl px 36 0.235165 6 Cl py center of mass -------------- - x = 0.80033309 y = 0.33397394 z = 1.37104272 + x = 0.01355820 y = 0.68629669 z = 0.65445774 moments of inertia (a.u.) ------------------ - 812.380660663387 -89.109273283086 -81.206020804837 - -89.109273283086 251.596924042023 -287.745578721483 - -81.206020804837 -287.745578721483 643.411946695314 + 420.562276156265 -17.796805657553 -17.634407729858 + -17.796805657553 75.054250585778 -79.743078804680 + -17.634407729858 -79.743078804680 367.613727784739 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.51 1.23 1.58 - 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 - 3 H 1 0.69 0.43 0.26 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.73 0.47 0.25 - 6 Cl 17 17.33 2.00 1.96 5.91 1.10 2.97 0.90 2.50 + 1 C 6 7.18 1.99 0.41 2.09 1.13 1.56 + 2 F 9 9.83 1.98 0.42 2.49 1.56 3.38 + 3 H 1 0.57 0.54 0.03 + 4 H 1 0.76 0.50 0.26 + 5 H 1 0.76 0.53 0.23 + 6 Cl 17 16.91 2.00 1.96 5.91 1.12 3.21 0.86 1.85 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -91587,19 +64921,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -2.001983 0.000000 26.074565 - 1 0 1 0 -2.353276 0.000000 13.022602 - 1 0 0 1 -3.890456 0.000000 44.962381 + 1 1 0 0 -0.454712 0.000000 -0.738475 + 1 0 1 0 -2.757384 0.000000 24.162495 + 1 0 0 1 -1.876081 0.000000 19.979909 - 2 2 0 0 -22.491459 0.000000 43.619070 - 2 1 1 0 -6.730913 0.000000 50.375353 - 2 1 0 1 -7.041804 0.000000 74.421271 - 2 0 2 0 -39.183244 0.000000 296.830367 - 2 0 1 1 -15.908397 0.000000 151.226223 - 2 0 0 2 -34.563162 0.000000 164.171683 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -18.752721 0.000000 8.239705 + 2 1 1 0 -1.117704 0.000000 7.617501 + 2 1 0 1 -1.372491 0.000000 8.605164 + 2 0 2 0 -34.477451 0.000000 188.404143 + 2 0 1 1 -6.192327 0.000000 50.616032 + 2 0 0 2 -22.571624 0.000000 47.627005 NWChem Gradients Module ----------------------- @@ -91616,3178 +64947,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.097407 1.285962 0.043022 -0.002864 0.007971 -0.003143 - 2 F 1.871863 4.491859 4.151222 0.002601 0.008261 0.006895 - 3 H 0.736935 2.226754 1.671241 -0.000741 -0.007546 -0.004124 - 4 H 0.774993 1.697423 -1.736885 -0.000052 -0.001596 0.001442 - 5 H -2.120364 1.305926 -0.030995 0.001522 -0.001882 0.000363 - 6 Cl 0.612981 -2.373529 0.437640 -0.000465 -0.005208 -0.001434 + 1 C -0.491386 0.814633 -0.763587 0.136419 -0.164956 0.459044 + 2 F 0.356245 4.098195 1.893156 -0.012402 -0.042822 -0.042731 + 3 H -0.321546 2.142670 0.056591 -0.072360 -0.320854 -0.174564 + 4 H 0.576856 0.978669 -2.338127 0.002334 -0.016640 0.072015 + 5 H -2.269720 0.753129 -0.456660 0.156621 -0.043832 0.073926 + 6 Cl 0.059885 -1.263737 0.603601 -0.210612 0.589103 -0.387692 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 9 energy= -595.651353 - string: sum0,sum0_old= 2.9076300600747045E-002 4.2778149500652327E-002 1 T 1.0000000000000000 1 - string: gmax,grms,xrms,xmax= 4.7711926804881531E-002 1.2709642140417783E-002 5.7262797392611392E-002 0.54173349544048643 -@zts 1 0.057263 0.541733 -595.7626426 -595.6361443 -595.6466434 -595.6361443 -595.6781019 201.6 - string: Path Energy # 1 - string: 1 -595.76264263441408 - string: 2 -595.75460516131545 - string: 3 -595.72197788725134 - string: 4 -595.67415916929792 - string: 5 -595.64094779053369 - string: 6 -595.63614429868710 - string: 7 -595.64307431327234 - string: 8 -595.64947111953450 - string: 9 -595.65135305572312 - string: 10 -595.64664337884915 - string: iteration # 2 - string: Fixed Point step - string: = 5.1291230267758951E-003 - string: = 0.12985053216134765 - string: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24554656 2.30026045 0.02179009 2.000 - 2 -0.41660421 4.95166158 0.37817698 1.720 - 3 0.80738202 1.78503645 1.67974008 1.300 - 4 0.77056916 1.73888373 -1.68246181 1.300 - 5 -2.07082036 1.34290276 -0.00870589 1.300 - 6 0.57889840 -3.41930483 0.29304912 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 169 ) 169 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 135 ) 135 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.576 angstrom**2 - molecular volume = 55.283 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 201.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 201.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.819D+04 #integrals = 1.684D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7561276528 1.18D-01 2.96D-02 197.9 - 2 -595.7570301166 8.44D-03 2.80D-03 197.9 - 3 -595.7570391355 2.16D-04 8.59D-05 198.0 - 4 -595.7570393229 2.97D-05 1.31D-05 198.1 - 5 -595.7570393351 4.26D-06 1.92D-06 198.1 - 6 -595.7570392952 6.65D-07 2.66D-07 198.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7570392952 - (electrostatic) solvation energy = 595.7570392952 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.757039295192 - One-electron energy = -1003.294942908010 - Two-electron energy = 319.073614950850 - Nuclear repulsion energy = 81.922551838180 - COSMO energy = 6.541736823788 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1101 - 3 -11.2225 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5395 - 9 -0.9466 - 10 -0.9228 - 11 -0.6639 - 12 -0.6541 - 13 -0.6233 - 14 -0.5015 - 15 -0.5006 - 16 -0.3625 - 17 -0.3623 - 18 -0.3589 - 19 0.3032 - 20 0.3413 - 21 0.3645 - 22 0.3895 - 23 0.7442 - 24 0.8692 - 25 0.8729 - 26 0.8831 - 27 0.9602 - 28 0.9639 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.466394D-01 - MO Center= 2.0D-01, -1.1D+00, 1.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.487482 6 Cl s 30 0.482812 6 Cl s - 26 -0.404094 6 Cl s 6 0.267830 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.227582D-01 - MO Center= -2.2D-02, 5.6D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.503866 1 C s 34 -0.286797 6 Cl s - 30 -0.271615 6 Cl s 15 -0.249795 2 F s - 26 0.230257 6 Cl s 2 0.185136 1 C s - 1 -0.174619 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.638600D-01 - MO Center= -1.7D-01, 2.0D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.335313 2 F pz 14 0.311941 2 F pz - 5 0.224122 1 C pz 16 0.218355 2 F px - 9 0.208602 1 C pz 12 0.202297 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.540917D-01 - MO Center= -2.1D-01, 2.0D+00, 6.8D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.372549 2 F px 12 0.345729 2 F px - 7 0.221511 1 C px 18 -0.219972 2 F pz - 3 0.211958 1 C px 14 -0.204141 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.232673D-01 - MO Center= -1.7D-01, 2.1D+00, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.458807 2 F py 13 0.386893 2 F py - 4 -0.266812 1 C py 18 0.180601 2 F pz - 14 0.158360 2 F pz - - Vector 14 Occ=2.000000D+00 E=-5.015093D-01 - MO Center= -2.5D-01, 1.6D+00, -6.5D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.374927 2 F px 12 0.313507 2 F px - 3 -0.275098 1 C px 24 0.230901 5 H s - 22 -0.216214 4 H s 23 0.208985 5 H s - 21 -0.195061 4 H s 18 -0.187129 2 F pz - 14 -0.156348 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.006016D-01 - MO Center= -3.6D-02, 1.7D+00, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.374952 2 F pz 14 0.314469 2 F pz - 5 -0.274202 1 C pz 19 -0.235978 3 H s - 20 -0.225918 3 H s 16 0.203012 2 F px - 12 0.170062 2 F px 9 -0.159518 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.625295D-01 - MO Center= 3.1D-01, -1.8D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580073 6 Cl pz 33 0.548855 6 Cl pz - 29 -0.262742 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623447D-01 - MO Center= 3.0D-01, -1.8D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.581180 6 Cl px 31 0.550282 6 Cl px - 27 -0.263383 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589100D-01 - MO Center= 3.0D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575234 6 Cl py 32 0.552484 6 Cl py - 28 -0.263580 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.032286D-01 - MO Center= -3.7D-02, 9.7D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.849469 1 C s 20 -1.182897 3 H s - 22 -0.944188 4 H s 24 -0.940763 5 H s - 8 -0.891362 1 C py 15 0.267105 2 F s - 4 -0.207498 1 C py 7 0.179221 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.412748D-01 - MO Center= -2.1D-01, 1.0D+00, -2.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.039246 1 C s 22 -1.005675 4 H s - 24 -0.915461 5 H s 9 -0.838791 1 C pz - 20 0.812839 3 H s 7 -0.492307 1 C px - 15 -0.391250 2 F s 8 0.328874 1 C py - 17 0.328253 2 F py 5 -0.187321 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.644873D-01 - MO Center= -3.6D-01, 8.3D-01, -3.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.493118 5 H s 22 1.411659 4 H s - 7 -1.186862 1 C px 9 0.636346 1 C pz - 3 -0.286573 1 C px 8 -0.166229 1 C py - 16 0.160938 2 F px 5 0.154860 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.895334D-01 - MO Center= 2.1D-01, 1.1D+00, 5.6D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.503368 3 H s 9 -0.934692 1 C pz - 6 -0.871047 1 C s 8 -0.655290 1 C py - 15 0.554544 2 F s 7 -0.422997 1 C px - 17 -0.424929 2 F py 22 -0.424540 4 H s - 24 -0.357756 5 H s 5 -0.204461 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.442290D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745903 6 Cl s 34 -1.610507 6 Cl s - 26 -0.416699 6 Cl s 6 -0.397652 1 C s - 4 -0.256175 1 C py 32 -0.199813 6 Cl py - 20 0.188264 3 H s 36 0.179119 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.692458D-01 - MO Center= 2.5D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.849378 6 Cl pz 31 0.798187 6 Cl px - 37 0.785429 6 Cl pz 35 -0.738558 6 Cl px - 9 0.359551 1 C pz 7 -0.333044 1 C px - 21 0.246751 4 H s 29 0.246831 6 Cl pz - 27 -0.231920 6 Cl px 32 0.168001 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.728891D-01 - MO Center= 2.8D-01, -1.5D+00, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.870758 6 Cl px 35 -0.806825 6 Cl px - 33 0.795502 6 Cl pz 37 -0.737961 6 Cl pz - 7 -0.337597 1 C px 9 -0.338427 1 C pz - 27 -0.252889 6 Cl px 29 -0.230977 6 Cl pz - 23 -0.198728 5 H s 19 0.179094 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.831003D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.027362 6 Cl py 36 -0.925345 6 Cl py - 4 -0.507747 1 C py 8 0.382585 1 C py - 6 -0.343652 1 C s 28 -0.300054 6 Cl py - 33 0.223609 6 Cl pz 20 0.215005 3 H s - 37 -0.211958 6 Cl pz 19 0.162447 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.602035D-01 - MO Center= -1.6D-01, 1.0D+00, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.200445 1 C pz 7 0.790350 1 C px - 5 -0.640900 1 C pz 19 -0.512920 3 H s - 3 -0.434204 1 C px 37 -0.303715 6 Cl pz - 23 0.301970 5 H s 33 0.301881 6 Cl pz - 21 0.241817 4 H s 35 -0.190979 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.638519D-01 - MO Center= -5.6D-02, 9.7D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.106735 1 C px 9 -0.752856 1 C pz - 3 -0.618592 1 C px 21 -0.481809 4 H s - 23 0.445449 5 H s 5 0.418546 1 C pz - 35 -0.329873 6 Cl px 31 0.326498 6 Cl px - 37 0.227891 6 Cl pz 33 -0.226070 6 Cl pz - - - center of mass - -------------- - x = 0.12878997 y = 0.10164440 z = 0.25629985 - - moments of inertia (a.u.) - ------------------ - 952.412414398218 116.090638342738 -0.675979111035 - 116.090638342738 27.063034144410 0.597403780053 - -0.675979111035 0.597403780053 965.694667654114 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.80 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.492255 0.000000 4.125686 - 1 0 1 0 2.263949 0.000000 5.105158 - 1 0 0 1 -0.426129 0.000000 8.504741 - - 2 2 0 0 -20.576531 0.000000 13.154827 - 2 1 1 0 2.696855 0.000000 -55.604959 - 2 1 0 1 -0.066373 0.000000 1.511689 - 2 0 2 0 -40.140348 0.000000 459.189194 - 2 0 1 1 0.351202 0.000000 0.180865 - 2 0 0 2 -20.269608 0.000000 8.402212 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245547 2.300260 0.021790 -0.007339 0.011200 -0.013096 - 2 F -0.416604 4.951662 0.378177 0.011907 -0.006095 0.018833 - 3 H 0.807382 1.785036 1.679740 -0.001983 0.015308 0.003985 - 4 H 0.770569 1.738884 -1.682462 0.002648 -0.013525 -0.007150 - 5 H -2.070820 1.342903 -0.008706 -0.004599 -0.014028 -0.002955 - 6 Cl 0.578898 -3.419305 0.293049 -0.000634 0.007140 0.000383 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.36 | - ---------------------------------------- -string: finished bead 2 energy= -595.757039 - string: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24928175 2.21895116 0.01232819 2.000 - 2 -0.12706003 4.98657759 0.87119032 1.720 - 3 0.80767323 1.78562562 1.68023266 1.300 - 4 0.75030640 1.72541575 -1.74996394 1.300 - 5 -2.12428159 1.33904280 -0.04705467 1.300 - 6 0.58486988 -3.17731795 0.36196482 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 169 ) 169 - 2 ( 24, 370 ) 370 - 3 ( 10, 124 ) 124 - 4 ( 10, 149 ) 149 - 5 ( 14, 139 ) 139 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.778 angstrom**2 - molecular volume = 55.345 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 202.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 202.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42390 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.896D+04 #integrals = 1.729D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7287907326 1.65D-01 4.92D-02 198.8 - 2 -595.7306470322 1.29D-02 4.83D-03 198.9 - 3 -595.7306698111 4.50D-04 1.81D-04 198.9 - 4 -595.7306702137 4.34D-05 1.89D-05 199.0 - 5 -595.7306702132 3.77D-06 1.24D-06 199.1 - 6 -595.7306701045 1.18D-06 4.24D-07 199.1 - 7 -595.7306702151 4.25D-07 1.23D-07 199.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7306702151 - (electrostatic) solvation energy = 595.7306702151 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.730670215104 - One-electron energy = -1003.937718980554 - Two-electron energy = 319.551188394459 - Nuclear repulsion energy = 82.065490112410 - COSMO energy = 6.590370258581 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.0862 - 3 -11.2301 - 4 -10.3612 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.4925 - 9 -0.9504 - 10 -0.9178 - 11 -0.6478 - 12 -0.6233 - 13 -0.5778 - 14 -0.5087 - 15 -0.4952 - 16 -0.3629 - 17 -0.3627 - 18 -0.3570 - 19 0.2750 - 20 0.3067 - 21 0.3583 - 22 0.3809 - 23 0.7425 - 24 0.8668 - 25 0.8735 - 26 0.8980 - 27 0.9639 - 28 0.9687 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.492499D+00 - MO Center= -7.0D-02, 2.5D+00, 4.3D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.782580 2 F s 10 -0.246653 2 F s - 11 0.235295 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.504384D-01 - MO Center= 2.0D-01, -9.4D-01, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.475431 6 Cl s 34 0.477643 6 Cl s - 26 -0.397533 6 Cl s 6 0.284579 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.178167D-01 - MO Center= 2.2D-04, 4.5D-01, 9.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.512788 1 C s 34 -0.304305 6 Cl s - 30 -0.283362 6 Cl s 26 0.241287 6 Cl s - 15 -0.215433 2 F s 2 0.184823 1 C s - 1 -0.175200 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.478106D-01 - MO Center= -9.9D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.250000 2 F py 5 0.247413 1 C pz - 13 -0.222010 2 F py 18 0.220498 2 F pz - 14 0.204991 2 F pz 9 0.202112 1 C pz - 16 0.176064 2 F px 12 0.162252 2 F px - 19 0.157536 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.233495D-01 - MO Center= -1.3D-01, 1.9D+00, 1.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.339898 2 F px 12 0.311865 2 F px - 7 0.238362 1 C px 3 0.228589 1 C px - 18 -0.211967 2 F pz 14 -0.194431 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.777756D-01 - MO Center= -6.5D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.354475 2 F pz 17 0.336724 2 F py - 14 0.305479 2 F pz 13 0.279963 2 F py - 4 -0.226532 1 C py 8 -0.167679 1 C py - 16 0.162551 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.086591D-01 - MO Center= -1.7D-01, 1.7D+00, 8.2D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.397704 2 F px 12 0.336889 2 F px - 3 -0.252322 1 C px 18 -0.215226 2 F pz - 24 0.213612 5 H s 22 -0.209160 4 H s - 23 0.189403 5 H s 21 -0.184038 4 H s - 14 -0.182076 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.952425D-01 - MO Center= 1.7D-02, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.305562 2 F pz 17 0.292802 2 F py - 14 -0.260341 2 F pz 5 0.243897 1 C pz - 13 0.240798 2 F py 19 0.220754 3 H s - 16 -0.200807 2 F px 20 0.175204 3 H s - 12 -0.170168 2 F px 9 0.161663 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.628895D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.536305 6 Cl pz 33 0.507380 6 Cl pz - 29 -0.242898 6 Cl pz 35 0.215030 6 Cl px - 31 0.203505 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.626598D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.540663 6 Cl px 31 0.511692 6 Cl px - 27 -0.244925 6 Cl px 37 -0.211379 6 Cl pz - 33 -0.199981 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.569777D-01 - MO Center= 3.0D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572260 6 Cl py 32 0.546588 6 Cl py - 28 -0.260846 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.749912D-01 - MO Center= -6.8D-02, 1.4D+00, 1.6D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.897913 3 H s 8 0.817141 1 C py - 15 -0.435477 2 F s 9 -0.391430 1 C pz - 17 0.383726 2 F py 4 0.339613 1 C py - 7 -0.330770 1 C px 13 0.218271 2 F py - 6 -0.187070 1 C s 18 0.173188 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.067195D-01 - MO Center= -2.3D-01, 7.9D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.142039 1 C s 22 -1.266397 4 H s - 24 -1.204033 5 H s 20 -0.673573 3 H s - 8 -0.404241 1 C py 9 -0.298265 1 C pz - 1 -0.168775 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.582966D-01 - MO Center= -3.7D-01, 8.3D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.456904 5 H s 22 1.399332 4 H s - 7 -1.136846 1 C px 9 0.682606 1 C pz - 3 -0.278512 1 C px 5 0.167979 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.809035D-01 - MO Center= 2.4D-01, 1.0D+00, 6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.783489 3 H s 9 -1.169523 1 C pz - 7 -0.670858 1 C px 24 -0.662167 5 H s - 22 -0.594758 4 H s 6 -0.585742 1 C s - 8 -0.434467 1 C py 15 0.343909 2 F s - 17 -0.297695 2 F py 5 -0.241939 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.424687D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742565 6 Cl s 34 -1.599174 6 Cl s - 26 -0.417790 6 Cl s 6 -0.327513 1 C s - 4 -0.248999 1 C py 32 -0.214313 6 Cl py - 36 0.205098 6 Cl py 8 0.183015 1 C py - 20 0.165709 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.668458D-01 - MO Center= 2.5D-01, -1.3D+00, 1.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.891489 6 Cl px 35 -0.820667 6 Cl px - 33 -0.733279 6 Cl pz 37 0.675054 6 Cl pz - 7 -0.395173 1 C px 9 0.335281 1 C pz - 27 -0.259351 6 Cl px 21 0.248275 4 H s - 29 0.213326 6 Cl pz 23 -0.199458 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.735074D-01 - MO Center= 2.6D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.912196 6 Cl pz 37 -0.845858 6 Cl pz - 31 0.747223 6 Cl px 35 -0.691921 6 Cl px - 9 -0.453971 1 C pz 7 -0.350224 1 C px - 29 -0.264893 6 Cl pz 20 0.231941 3 H s - 27 -0.217043 6 Cl px 19 0.201909 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.980040D-01 - MO Center= 2.1D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.083596 6 Cl py 36 -0.973977 6 Cl py - 4 -0.450416 1 C py 8 0.349688 1 C py - 28 -0.316079 6 Cl py 6 -0.258919 1 C s - 20 0.164967 3 H s 19 0.158633 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.639356D-01 - MO Center= -1.2D-01, 9.4D-01, -1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.047286 1 C pz 7 1.023743 1 C px - 3 -0.569772 1 C px 5 -0.547135 1 C pz - 19 -0.450487 3 H s 23 0.394608 5 H s - 35 -0.285969 6 Cl px 31 0.280120 6 Cl px - 37 -0.269951 6 Cl pz 33 0.263546 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.687039D-01 - MO Center= -1.1D-01, 8.6D-01, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.973883 1 C pz 7 -0.866232 1 C px - 5 -0.547800 1 C pz 21 0.517617 4 H s - 3 0.501570 1 C px 23 -0.365685 5 H s - 35 0.333285 6 Cl px 37 -0.325687 6 Cl pz - 31 -0.322735 6 Cl px 33 0.316713 6 Cl pz - - - center of mass - -------------- - x = 0.20982785 y = 0.21952648 z = 0.42380993 - - moments of inertia (a.u.) - ------------------ - 901.761842763867 86.944701213033 0.726883102169 - 86.944701213033 28.294225312129 -36.143814956253 - 0.726883102169 -36.143814956253 904.966591926684 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.49 1.06 1.33 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.615637 0.000000 6.737255 - 1 0 1 0 1.857854 0.000000 9.028584 - 1 0 0 1 -0.720500 0.000000 13.951298 - - 2 2 0 0 -20.428388 0.000000 12.061252 - 2 1 1 0 2.108691 0.000000 -40.720327 - 2 1 0 1 -0.093828 0.000000 2.728286 - 2 0 2 0 -39.720724 0.000000 432.915563 - 2 0 1 1 -0.531823 0.000000 19.628985 - 2 0 0 2 -20.438060 0.000000 14.946750 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.249282 2.218951 0.012328 -0.020583 -0.024853 -0.032243 - 2 F -0.127060 4.986578 0.871190 0.023140 0.021938 0.044033 - 3 H 0.807673 1.785626 1.680233 0.001059 0.036560 0.009614 - 4 H 0.750306 1.725416 -1.749964 0.004998 -0.023341 -0.015920 - 5 H -2.124282 1.339043 -0.047055 -0.007593 -0.023371 -0.006476 - 6 Cl 0.584870 -3.177318 0.361965 -0.001021 0.013066 0.000993 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 3 energy= -595.730670 - string: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.22213737 1.97616485 -0.00753475 2.000 - 2 0.11353418 5.08364476 1.30079823 1.720 - 3 0.80550014 1.87848046 1.69983313 1.300 - 4 0.76604549 1.69762524 -1.78672311 1.300 - 5 -2.16437660 1.30784776 -0.05501578 1.300 - 6 0.56987459 -3.05500360 0.35298821 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 171 ) 171 - 2 ( 24, 388 ) 388 - 3 ( 8, 108 ) 108 - 4 ( 9, 147 ) 147 - 5 ( 14, 140 ) 140 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 102 - molecular surface = 89.426 angstrom**2 - molecular volume = 55.128 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 203.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 203.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.920D+04 #integrals = 1.742D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6813183556 1.01D-01 3.08D-02 199.8 - 2 -595.6821988137 5.57D-03 2.90D-03 199.9 - 3 -595.6822075604 4.82D-04 2.09D-04 199.9 - 4 -595.6822079899 7.70D-05 3.35D-05 200.0 - 5 -595.6822078651 1.26D-05 4.93D-06 200.1 - 6 -595.6822079497 1.59D-06 5.92D-07 200.2 - 7 -595.6822079318 1.85D-07 9.26D-08 200.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6822079318 - (electrostatic) solvation energy = 595.6822079318 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.682207931785 - One-electron energy = -1001.673891646150 - Two-electron energy = 318.655256130374 - Nuclear repulsion energy = 80.762214218833 - COSMO energy = 6.574213365159 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9783 - 2 -26.0181 - 3 -11.2460 - 4 -10.3674 - 5 -7.8303 - 6 -7.8300 - 7 -7.8300 - 8 -1.4091 - 9 -0.9625 - 10 -0.9203 - 11 -0.6335 - 12 -0.6026 - 13 -0.5001 - 14 -0.4957 - 15 -0.4662 - 16 -0.3677 - 17 -0.3674 - 18 -0.3565 - 19 0.1888 - 20 0.2987 - 21 0.3517 - 22 0.3658 - 23 0.7412 - 24 0.8568 - 25 0.8613 - 26 0.9176 - 27 0.9577 - 28 0.9597 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.409113D+00 - MO Center= 5.6D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.799420 2 F s 10 -0.250195 2 F s - 11 0.237758 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.624845D-01 - MO Center= 1.6D-01, -7.1D-01, 1.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.449305 6 Cl s 34 0.441480 6 Cl s - 26 -0.373443 6 Cl s 6 0.334784 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.203047D-01 - MO Center= 3.7D-02, 1.2D-01, 7.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.495775 1 C s 34 -0.354118 6 Cl s - 30 -0.324911 6 Cl s 26 0.277624 6 Cl s - 2 0.185053 1 C s 1 -0.170726 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.334976D-01 - MO Center= -1.8D-02, 1.3D+00, 2.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.313616 1 C pz 9 0.234865 1 C pz - 19 0.222626 3 H s 17 -0.210417 2 F py - 13 -0.186867 2 F py 3 0.181072 1 C px - 20 0.155082 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.025510D-01 - MO Center= -1.9D-01, 1.1D+00, -1.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321652 1 C px 7 0.266211 1 C px - 21 0.211262 4 H s 23 -0.210223 5 H s - 5 -0.191266 1 C pz 9 -0.158388 1 C pz - 16 0.153364 2 F px 22 0.152870 4 H s - 24 -0.152568 5 H s - - Vector 13 Occ=2.000000D+00 E=-5.000758D-01 - MO Center= 4.5D-02, 2.4D+00, 6.0D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.499925 2 F pz 14 0.425168 2 F pz - 16 0.269927 2 F px 12 0.229872 2 F px - 8 -0.154405 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.957245D-01 - MO Center= 1.9D-02, 2.5D+00, 5.7D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.512896 2 F px 12 0.436439 2 F px - 18 -0.284865 2 F pz 14 -0.242284 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.661770D-01 - MO Center= 7.2D-02, 1.8D+00, 5.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.481931 2 F py 13 0.400101 2 F py - 8 -0.183238 1 C py 5 0.155757 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.677474D-01 - MO Center= 3.0D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.514798 6 Cl pz 33 0.490268 6 Cl pz - 35 0.264820 6 Cl px 31 0.252023 6 Cl px - 29 -0.234359 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.674138D-01 - MO Center= 3.0D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.515596 6 Cl px 31 0.491430 6 Cl px - 37 -0.261216 6 Cl pz 33 -0.249001 6 Cl pz - 27 -0.234846 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.564649D-01 - MO Center= 2.8D-01, -1.2D+00, 2.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.561809 6 Cl py 32 0.527505 6 Cl py - 28 -0.252163 6 Cl py 17 -0.188123 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.887589D-01 - MO Center= -1.0D-01, 1.3D+00, 9.0D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.691426 1 C py 4 0.413657 1 C py - 17 0.353602 2 F py 15 -0.288917 2 F s - 13 0.226225 2 F py 20 0.215892 3 H s - 18 0.199141 2 F pz 6 0.168941 1 C s - 7 -0.157512 1 C px 36 0.152972 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 2.987269D-01 - MO Center= -2.3D-01, 8.0D-01, -2.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.149580 1 C s 24 -1.195514 5 H s - 22 -1.188551 4 H s 20 -0.798817 3 H s - 8 -0.364516 1 C py 9 -0.200829 1 C pz - 1 -0.161592 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.517439D-01 - MO Center= -3.5D-01, 8.0D-01, -4.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.485034 4 H s 24 -1.466713 5 H s - 7 -1.176255 1 C px 9 0.710209 1 C pz - 3 -0.269687 1 C px 5 0.162431 1 C pz - 8 -0.150651 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.657792D-01 - MO Center= 2.9D-01, 9.5D-01, 6.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.002849 3 H s 9 -1.296493 1 C pz - 7 -0.753213 1 C px 24 -0.733983 5 H s - 22 -0.707027 4 H s 6 -0.439697 1 C s - 5 -0.238695 1 C pz 8 -0.221672 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.411909D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.750076 6 Cl s 34 -1.602386 6 Cl s - 26 -0.419974 6 Cl s 6 -0.268124 1 C s - 32 -0.254969 6 Cl py 36 0.247337 6 Cl py - 4 -0.201016 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.568112D-01 - MO Center= 2.2D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.818069 6 Cl px 33 -0.747854 6 Cl pz - 35 -0.743938 6 Cl px 37 0.680552 6 Cl pz - 7 -0.459530 1 C px 9 0.445808 1 C pz - 21 0.287170 4 H s 27 -0.238600 6 Cl px - 23 -0.217774 5 H s 29 0.218099 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.613488D-01 - MO Center= 2.1D-01, -1.2D+00, 9.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.837741 6 Cl pz 37 -0.766862 6 Cl pz - 31 0.745400 6 Cl px 35 -0.682418 6 Cl px - 9 -0.547682 1 C pz 7 -0.463209 1 C px - 20 0.257472 3 H s 19 0.253384 3 H s - 29 -0.243969 6 Cl pz 27 -0.217075 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.175714D-01 - MO Center= 2.3D-01, -1.2D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.141180 6 Cl py 36 -1.065400 6 Cl py - 28 -0.329791 6 Cl py 4 -0.263218 1 C py - 6 -0.213399 1 C s 21 0.204647 4 H s - 23 0.204430 5 H s 19 0.194853 3 H s - 30 0.184205 6 Cl s 31 -0.174607 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.576825D-01 - MO Center= 6.5D-02, 6.1D-01, 5.0D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.307497 1 C px 3 -0.724712 1 C px - 35 -0.561381 6 Cl px 31 0.537401 6 Cl px - 23 0.506062 5 H s 21 -0.294439 4 H s - 19 -0.155347 3 H s 27 -0.151074 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.597089D-01 - MO Center= -2.1D-01, 6.0D-01, -8.0D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.399465 1 C pz 5 -0.738102 1 C pz - 37 -0.544468 6 Cl pz 33 0.521369 6 Cl pz - 21 0.422939 4 H s 19 -0.370877 3 H s - 7 0.261026 1 C px 20 -0.202980 3 H s - 4 0.194257 1 C py 22 0.171404 4 H s - - - center of mass - -------------- - x = 0.27281505 y = 0.26651847 z = 0.53374194 - - moments of inertia (a.u.) - ------------------ - 890.479719637007 60.215751854863 0.065255980437 - 60.215751854863 36.007976270082 -78.018727379904 - 0.065255980437 -78.018727379904 880.521888262793 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.48 0.23 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.711705 0.000000 8.784020 - 1 0 1 0 1.167797 0.000000 10.558684 - 1 0 0 1 -1.037629 0.000000 17.520869 - - 2 2 0 0 -20.097382 0.000000 11.853132 - 2 1 1 0 1.476677 0.000000 -27.052946 - 2 1 0 1 -0.205600 0.000000 4.878491 - 2 0 2 0 -41.974934 0.000000 422.805247 - 2 0 1 1 -2.233848 0.000000 41.181326 - 2 0 0 2 -20.658923 0.000000 23.432075 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.222137 1.976165 -0.007535 -0.014628 -0.046650 -0.035849 - 2 F 0.113534 5.083645 1.300798 0.023723 0.031065 0.048359 - 3 H 0.805500 1.878480 1.699833 -0.002238 0.039751 0.004478 - 4 H 0.766045 1.697625 -1.786723 0.002024 -0.018824 -0.011876 - 5 H -2.164377 1.307848 -0.055016 -0.008000 -0.019851 -0.006812 - 6 Cl 0.569875 -3.055004 0.352988 -0.000880 0.014510 0.001700 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 4 energy= -595.682208 - string: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.19590329 1.69610020 -0.02914217 2.000 - 2 0.33495371 5.16653017 1.69395873 1.720 - 3 0.78711071 2.02698826 1.70134270 1.300 - 4 0.77741172 1.68242066 -1.80440185 1.300 - 5 -2.18269522 1.29382950 -0.05594886 1.300 - 6 0.55485937 -2.93153483 0.34041383 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 159 ) 159 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 159 ) 159 - 5 ( 14, 143 ) 143 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.416 angstrom**2 - molecular volume = 54.971 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 204.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 204.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.899D+04 #integrals = 1.754D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6441803566 9.43D-02 2.88D-02 200.8 - 2 -595.6449757375 3.64D-03 1.46D-03 200.9 - 3 -595.6449788933 1.29D-04 8.38D-05 201.0 - 4 -595.6449793004 1.69D-05 9.48D-06 201.1 - 5 -595.6449791836 1.54D-06 6.51D-07 201.1 - 6 -595.6449793659 1.31D-06 8.38D-07 201.2 - 7 -595.6449791375 1.56D-06 7.23D-07 201.3 - 8 -595.6449792950 1.07D-06 6.89D-07 201.3 - 9 -595.6449790984 1.39D-06 6.28D-07 201.4 - 10 -595.6449792385 8.97D-07 5.55D-07 201.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6449792385 - (electrostatic) solvation energy = 595.6449792385 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644979238488 - One-electron energy = -1001.009999379826 - Two-electron energy = 318.501954088270 - Nuclear repulsion energy = 80.361060704659 - COSMO energy = 6.502005348409 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9989 - 2 -25.9208 - 3 -11.2563 - 4 -10.3881 - 5 -7.8512 - 6 -7.8504 - 7 -7.8504 - 8 -1.3283 - 9 -0.9861 - 10 -0.9244 - 11 -0.6301 - 12 -0.6179 - 13 -0.4320 - 14 -0.4308 - 15 -0.4218 - 16 -0.3823 - 17 -0.3820 - 18 -0.3514 - 19 0.1367 - 20 0.2946 - 21 0.3489 - 22 0.3769 - 23 0.7398 - 24 0.8384 - 25 0.8401 - 26 0.9221 - 27 0.9518 - 28 0.9628 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.328293D+00 - MO Center= 1.8D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812920 2 F s 10 -0.251482 2 F s - 11 0.234005 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.861356D-01 - MO Center= 1.6D-01, -7.3D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.459022 6 Cl s 34 0.433340 6 Cl s - 26 -0.377319 6 Cl s 6 0.334978 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.243637D-01 - MO Center= 2.0D-02, 9.8D-02, 3.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.506979 1 C s 34 -0.356334 6 Cl s - 30 -0.319854 6 Cl s 26 0.273940 6 Cl s - 2 0.195445 1 C s 1 -0.175668 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.300746D-01 - MO Center= 2.2D-02, 1.1D+00, 2.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.342431 1 C pz 9 0.261274 1 C pz - 19 0.245211 3 H s 3 0.193245 1 C px - 20 0.150706 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.178931D-01 - MO Center= -2.2D-01, 8.5D-01, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349098 1 C px 7 0.259006 1 C px - 21 0.229675 4 H s 23 -0.230736 5 H s - 5 -0.204171 1 C pz 24 -0.164160 5 H s - 22 0.162801 4 H s 9 -0.151492 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.320154D-01 - MO Center= 1.7D-01, 1.4D+00, 5.9D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.389233 2 F pz 14 0.322045 2 F pz - 32 0.280052 6 Cl py 36 0.248117 6 Cl py - 8 -0.223110 1 C py 16 0.220528 2 F px - 12 0.182584 2 F px - - Vector 14 Occ=2.000000D+00 E=-4.307635D-01 - MO Center= 1.7D-01, 2.7D+00, 8.8D-01, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.532243 2 F px 12 0.438548 2 F px - 18 -0.325603 2 F pz 14 -0.268248 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.217699D-01 - MO Center= 1.7D-01, 1.9D+00, 7.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.408259 2 F py 13 0.337287 2 F py - 18 -0.286118 2 F pz 14 -0.236567 2 F pz - 16 -0.232003 2 F px 32 0.207047 6 Cl py - 36 0.207730 6 Cl py 12 -0.191797 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.822546D-01 - MO Center= 2.9D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.537490 6 Cl pz 33 0.525461 6 Cl pz - 29 -0.249721 6 Cl pz 35 0.189938 6 Cl px - 31 0.185093 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.820024D-01 - MO Center= 2.9D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.538354 6 Cl px 31 0.527036 6 Cl px - 27 -0.250375 6 Cl px 37 -0.188675 6 Cl pz - 33 -0.184888 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.513768D-01 - MO Center= 2.4D-01, 3.2D-01, 4.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.457264 6 Cl py 32 0.411674 6 Cl py - 17 -0.383241 2 F py 13 -0.305559 2 F py - 28 -0.197223 6 Cl py 18 -0.167231 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.366773D-01 - MO Center= -6.0D-02, 9.4D-01, 7.4D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.712573 1 C py 4 0.440596 1 C py - 36 0.277202 6 Cl py 17 0.234524 2 F py - 32 0.181625 6 Cl py 18 0.169040 2 F pz - 15 -0.160310 2 F s 13 0.156788 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.946088D-01 - MO Center= -2.9D-01, 8.0D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.134075 1 C s 24 -1.261031 5 H s - 22 -1.243410 4 H s 20 -0.600078 3 H s - 9 -0.318166 1 C pz 7 -0.182047 1 C px - 1 -0.160617 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.489206D-01 - MO Center= -3.6D-01, 7.9D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.552161 4 H s 24 -1.521056 5 H s - 7 -1.226919 1 C px 9 0.743209 1 C pz - 3 -0.262661 1 C px 5 0.158639 1 C pz - 8 -0.158110 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.769238D-01 - MO Center= 3.5D-01, 1.0D+00, 7.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.090744 3 H s 9 -1.274927 1 C pz - 7 -0.736634 1 C px 24 -0.653295 5 H s - 22 -0.627448 4 H s 6 -0.552050 1 C s - 8 -0.242958 1 C py 5 -0.222654 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.398292D-01 - MO Center= 3.3D-01, -1.8D+00, 2.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744262 6 Cl s 34 -1.612614 6 Cl s - 26 -0.414503 6 Cl s 32 -0.332622 6 Cl py - 36 0.299664 6 Cl py 6 -0.210280 1 C s - 4 -0.157904 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.384308D-01 - MO Center= 1.5D-01, -1.0D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.081909 6 Cl pz 37 -0.969578 6 Cl pz - 9 -0.702952 1 C pz 29 -0.316163 6 Cl pz - 5 0.312569 1 C pz 21 -0.285739 4 H s - 19 0.225775 3 H s 22 -0.183861 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.401066D-01 - MO Center= 2.5D-01, -9.8D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.067658 6 Cl px 35 -0.958322 6 Cl px - 7 -0.682147 1 C px 27 -0.311866 6 Cl px - 3 0.305313 1 C px 23 -0.303149 5 H s - 24 -0.199043 5 H s 32 0.184436 6 Cl py - 36 -0.166484 6 Cl py 19 0.165573 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.221465D-01 - MO Center= 1.5D-01, -9.2D-01, 6.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.167452 6 Cl py 32 1.117068 6 Cl py - 34 -0.466695 6 Cl s 30 0.425138 6 Cl s - 21 0.320670 4 H s 28 -0.316648 6 Cl py - 8 -0.312384 1 C py 9 0.313712 1 C pz - 23 0.310767 5 H s 7 0.201305 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.518085D-01 - MO Center= 8.0D-02, 3.6D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.218596 1 C px 3 -0.630846 1 C px - 9 -0.597543 1 C pz 35 -0.600254 6 Cl px - 31 0.546231 6 Cl px 23 0.434789 5 H s - 21 -0.395658 4 H s 5 0.307201 1 C pz - 37 0.304434 6 Cl pz 33 -0.277918 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.627570D-01 - MO Center= -1.0D-01, 2.3D-01, -9.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.240024 1 C pz 5 -0.652827 1 C pz - 7 0.613721 1 C px 37 -0.579863 6 Cl pz - 33 0.527099 6 Cl pz 19 -0.413871 3 H s - 3 -0.354367 1 C px 35 -0.306162 6 Cl px - 31 0.284890 6 Cl px 21 0.239761 4 H s - - - center of mass - -------------- - x = 0.33037092 y = 0.30495398 z = 0.63162733 - - moments of inertia (a.u.) - ------------------ - 881.685297635293 34.860263447400 -3.115712400440 - 34.860263447400 49.118729167380 -117.836418556254 - -3.115712400440 -117.836418556254 856.292176781431 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.40 1.13 1.41 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.45 0.21 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.835727 0.000000 10.653600 - 1 0 1 0 -0.012228 0.000000 11.842519 - 1 0 0 1 -1.493837 0.000000 20.698803 - - 2 2 0 0 -19.806720 0.000000 12.461857 - 2 1 1 0 0.312671 0.000000 -13.991354 - 2 1 0 1 -0.531951 0.000000 8.410326 - 2 0 2 0 -45.009773 0.000000 412.207297 - 2 0 1 1 -5.016061 0.000000 61.845987 - 2 0 0 2 -21.472210 0.000000 33.954111 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.195903 1.696100 -0.029142 -0.015497 -0.013976 -0.031291 - 2 F 0.334954 5.166530 1.693959 0.012921 0.010801 0.024918 - 3 H 0.787111 2.026988 1.701343 0.003282 0.020348 0.009656 - 4 H 0.777412 1.682421 -1.804402 0.000427 -0.010901 -0.003319 - 5 H -2.182695 1.293829 -0.055949 -0.001850 -0.011786 -0.002940 - 6 Cl 0.554859 -2.931535 0.340414 0.000716 0.005514 0.002976 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 5 energy= -595.644979 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.16889731 1.46193598 -0.03777397 2.000 - 2 0.60817804 5.15627003 2.14082279 1.720 - 3 0.76378467 2.16070340 1.68791474 1.300 - 4 0.77724960 1.67214336 -1.80695717 1.300 - 5 -2.18320992 1.29329981 -0.05619042 1.300 - 6 0.52648494 -2.78054258 0.32474277 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 160 ) 160 - 2 ( 26, 436 ) 436 - 3 ( 5, 64 ) 64 - 4 ( 11, 157 ) 157 - 5 ( 16, 152 ) 152 - 6 ( 28, 477 ) 477 - number of -cosmo- surface points = 105 - molecular surface = 89.630 angstrom**2 - molecular volume = 55.158 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 206.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 206.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6360867486 1.28D-01 4.64D-02 202.1 - 2 -595.6375246576 9.99D-03 3.23D-03 202.1 - 3 -595.6375480082 9.99D-04 6.66D-04 202.2 - 4 -595.6375483358 1.99D-04 1.32D-04 202.3 - 5 -595.6375485613 4.12D-05 2.72D-05 202.4 - 6 -595.6375487061 1.59D-06 9.71D-07 202.5 - 7 -595.6375487840 6.16D-07 3.03D-07 202.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6375487840 - (electrostatic) solvation energy = 595.6375487840 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.637548784021 - One-electron energy = -1002.433463312641 - Two-electron energy = 319.236421560717 - Nuclear repulsion energy = 81.107393973788 - COSMO energy = 6.452098994115 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0304 - 2 -25.8567 - 3 -11.2426 - 4 -10.4201 - 5 -7.8834 - 6 -7.8817 - 7 -7.8817 - 8 -1.2799 - 9 -1.0166 - 10 -0.9183 - 11 -0.6156 - 12 -0.6090 - 13 -0.4346 - 14 -0.4053 - 15 -0.4038 - 16 -0.3839 - 17 -0.3776 - 18 -0.3391 - 19 0.1304 - 20 0.2987 - 21 0.3499 - 22 0.4105 - 23 0.7360 - 24 0.8220 - 25 0.8245 - 26 0.9048 - 27 0.9557 - 28 0.9752 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279875D+00 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818909 2 F s 10 -0.251814 2 F s - 11 0.230672 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.016579D+00 - MO Center= 1.8D-01, -9.0D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496038 6 Cl s 34 0.448557 6 Cl s - 26 -0.403135 6 Cl s 6 0.295512 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.182685D-01 - MO Center= -2.7D-02, 2.7D-01, -1.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.553201 1 C s 34 -0.319710 6 Cl s - 30 -0.277397 6 Cl s 26 0.237122 6 Cl s - 2 0.201633 1 C s 1 -0.186599 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.155552D-01 - MO Center= -2.0D-01, 7.5D-01, -2.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.338171 1 C px 7 0.250755 1 C px - 21 0.234124 4 H s 23 -0.225657 5 H s - 5 -0.215735 1 C pz 22 0.168066 4 H s - 24 -0.163728 5 H s 9 -0.161435 1 C pz - - Vector 12 Occ=2.000000D+00 E=-6.089585D-01 - MO Center= 3.9D-02, 1.0D+00, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.329515 1 C pz 9 0.270235 1 C pz - 19 0.239439 3 H s 3 0.201835 1 C px - 7 0.165633 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.345646D-01 - MO Center= 2.2D-01, -4.8D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458661 6 Cl py 36 0.421884 6 Cl py - 28 -0.218244 6 Cl py 8 -0.199464 1 C py - 17 0.170477 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.053290D-01 - MO Center= 2.8D-01, -1.3D+00, 2.1D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.499351 6 Cl pz 37 0.488724 6 Cl pz - 31 0.260099 6 Cl px 35 0.254495 6 Cl px - 29 -0.235152 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.038228D-01 - MO Center= 2.7D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.503817 6 Cl px 35 0.493470 6 Cl px - 33 -0.264413 6 Cl pz 37 -0.259078 6 Cl pz - 27 -0.237131 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.839043D-01 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.546495 2 F px 12 0.439655 2 F px - 18 -0.318126 2 F pz 14 -0.256014 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.775947D-01 - MO Center= 3.1D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.475537 2 F pz 14 0.381132 2 F pz - 16 0.307498 2 F px 12 0.247590 2 F px - 17 -0.229793 2 F py 20 0.213414 3 H s - 13 -0.192777 2 F py 6 -0.163688 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.390877D-01 - MO Center= 2.9D-01, 1.8D+00, 8.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.506514 2 F py 13 0.404568 2 F py - 36 -0.280071 6 Cl py 32 -0.238784 6 Cl py - 6 0.219550 1 C s 18 0.216724 2 F pz - 9 0.171062 1 C pz 14 0.170773 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.303649D-01 - MO Center= -1.7D-02, 4.5D-01, 4.1D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.770935 1 C py 36 0.440203 6 Cl py - 4 0.423297 1 C py 6 -0.266320 1 C s - 32 0.245331 6 Cl py 34 0.173380 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.986852D-01 - MO Center= -3.5D-01, 7.9D-01, -4.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.089424 1 C s 24 -1.332570 5 H s - 22 -1.294734 4 H s 9 -0.448490 1 C pz - 20 -0.411445 3 H s 7 -0.298059 1 C px - 1 -0.154366 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.499265D-01 - MO Center= -3.5D-01, 7.8D-01, -5.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.576614 4 H s 24 -1.532614 5 H s - 7 -1.253506 1 C px 9 0.755830 1 C pz - 3 -0.255610 1 C px 8 -0.162426 1 C py - 5 0.154123 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.104516D-01 - MO Center= 3.9D-01, 1.1D+00, 8.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.110860 3 H s 9 -1.192618 1 C pz - 6 -0.727190 1 C s 7 -0.661840 1 C px - 24 -0.492444 5 H s 22 -0.487752 4 H s - 8 -0.358469 1 C py 15 -0.283530 2 F s - 17 0.261773 2 F py 5 -0.209921 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.359742D-01 - MO Center= 3.3D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724462 6 Cl s 34 -1.629826 6 Cl s - 32 -0.419154 6 Cl py 26 -0.402252 6 Cl s - 36 0.339647 6 Cl py 6 -0.168032 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.220203D-01 - MO Center= 1.9D-01, -1.1D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.069989 6 Cl pz 37 -0.958901 6 Cl pz - 9 -0.505159 1 C pz 29 -0.311883 6 Cl pz - 31 0.285567 6 Cl px 5 0.275563 1 C pz - 35 -0.255857 6 Cl px 19 0.252507 3 H s - 21 -0.199348 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.244822D-01 - MO Center= 2.4D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.057830 6 Cl px 35 -0.948299 6 Cl px - 7 -0.534150 1 C px 27 -0.308224 6 Cl px - 33 -0.293928 6 Cl pz 23 -0.267392 5 H s - 3 0.265543 1 C px 37 0.263233 6 Cl pz - 21 0.205324 4 H s 9 0.168495 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.047510D-01 - MO Center= 1.1D-01, -6.7D-01, 4.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.283882 6 Cl py 32 -1.051866 6 Cl py - 34 0.805212 6 Cl s 8 0.659436 1 C py - 30 -0.637045 6 Cl s 9 -0.334518 1 C pz - 21 -0.311748 4 H s 23 -0.301372 5 H s - 28 0.292696 6 Cl py 7 -0.250283 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.557435D-01 - MO Center= 8.1D-02, 3.3D-01, 1.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.268913 1 C px 9 -0.678846 1 C pz - 3 -0.634955 1 C px 35 -0.595099 6 Cl px - 31 0.488972 6 Cl px 23 0.447607 5 H s - 21 -0.418450 4 H s 5 0.335816 1 C pz - 37 0.325440 6 Cl pz 33 -0.268747 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.751670D-01 - MO Center= -9.8D-02, 1.6D-01, -1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.232542 1 C pz 5 -0.677518 1 C pz - 7 0.636233 1 C px 37 -0.594072 6 Cl pz - 33 0.483504 6 Cl pz 19 -0.412855 3 H s - 3 -0.380147 1 C px 35 -0.344747 6 Cl px - 31 0.283124 6 Cl px 21 0.254965 4 H s - - - center of mass - -------------- - x = 0.39557512 y = 0.33972675 z = 0.74500155 - - moments of inertia (a.u.) - ------------------ - 861.015201713361 3.720788914497 -10.466835166924 - 3.720788914497 70.917466711296 -160.574602408779 - -10.466835166924 -160.574602408779 814.632086447058 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.965879 0.000000 12.768287 - 1 0 1 0 -1.233315 0.000000 13.034969 - 1 0 0 1 -1.962028 0.000000 24.386155 - - 2 2 0 0 -19.857867 0.000000 14.166141 - 2 1 1 0 -1.423835 0.000000 1.981775 - 2 1 0 1 -1.201586 0.000000 14.670241 - 2 0 2 0 -45.588690 0.000000 392.679044 - 2 0 1 1 -8.081195 0.000000 84.219187 - 2 0 0 2 -23.116617 0.000000 49.166753 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.168897 1.461936 -0.037774 -0.016615 0.015530 -0.028970 - 2 F 0.608178 5.156270 2.140823 0.001705 0.001721 0.003629 - 3 H 0.763785 2.160703 1.687915 0.011175 0.000929 0.018238 - 4 H 0.777250 1.672143 -1.806957 0.001066 -0.003904 0.002034 - 5 H -2.183210 1.293300 -0.056190 0.000056 -0.005212 0.001342 - 6 Cl 0.526485 -2.780543 0.324743 0.002613 -0.009064 0.003727 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- -string: finished bead 6 energy= -595.637549 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15515962 1.31454915 -0.03580621 2.000 - 2 0.94616311 5.05147743 2.67101135 1.720 - 3 0.73624136 2.24601311 1.65859058 1.300 - 4 0.76003694 1.66001041 -1.80565664 1.300 - 5 -2.18057976 1.29146163 -0.06018644 1.300 - 6 0.51350341 -2.62706353 0.33275199 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 169 ) 169 - 2 ( 28, 449 ) 449 - 3 ( 4, 35 ) 35 - 4 ( 11, 164 ) 164 - 5 ( 16, 160 ) 160 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 107 - molecular surface = 89.802 angstrom**2 - molecular volume = 55.297 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 207.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 207.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.890D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6426630860 1.41D-01 5.36D-02 203.2 - 2 -595.6444302779 1.06D-02 4.16D-03 203.2 - 3 -595.6444582538 1.34D-03 1.06D-03 203.3 - 4 -595.6444593161 2.86D-04 2.31D-04 203.4 - 5 -595.6444599865 6.05D-05 4.88D-05 203.5 - 6 -595.6444603830 9.12D-06 6.62D-06 203.6 - 7 -595.6444602290 1.69D-06 9.40D-07 203.6 - 8 -595.6444602561 1.77D-07 9.70D-08 203.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6444602561 - (electrostatic) solvation energy = 595.6444602561 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644460256056 - One-electron energy = -1004.322558105522 - Two-electron energy = 320.107629516345 - Nuclear repulsion energy = 82.117111339840 - COSMO energy = 6.453356993282 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0544 - 2 -25.8366 - 3 -11.2228 - 4 -10.4451 - 5 -7.9086 - 6 -7.9062 - 7 -7.9062 - 8 -1.2635 - 9 -1.0448 - 10 -0.9077 - 11 -0.6037 - 12 -0.5895 - 13 -0.4550 - 14 -0.4215 - 15 -0.4195 - 16 -0.3688 - 17 -0.3662 - 18 -0.3338 - 19 0.1450 - 20 0.3059 - 21 0.3515 - 22 0.4516 - 23 0.7331 - 24 0.8147 - 25 0.8167 - 26 0.8836 - 27 0.9607 - 28 0.9839 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.263459D+00 - MO Center= 5.0D-01, 2.6D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819931 2 F s 10 -0.252051 2 F s - 11 0.230089 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.044759D+00 - MO Center= 1.8D-01, -9.1D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.511728 6 Cl s 34 0.443406 6 Cl s - 26 -0.412041 6 Cl s 6 0.284733 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.077500D-01 - MO Center= -4.3D-02, 3.1D-01, -2.8D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.581823 1 C s 34 -0.309879 6 Cl s - 30 -0.263726 6 Cl s 26 0.223129 6 Cl s - 2 0.194145 1 C s 1 -0.189160 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.036671D-01 - MO Center= -1.9D-01, 6.7D-01, -2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.332892 1 C px 7 0.256110 1 C px - 21 0.226519 4 H s 23 -0.223350 5 H s - 5 -0.203128 1 C pz 22 0.169504 4 H s - 24 -0.168066 5 H s 9 -0.156908 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.894629D-01 - MO Center= 7.0D-02, 9.3D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.320857 1 C pz 9 0.280385 1 C pz - 19 0.230232 3 H s 3 0.185509 1 C px - 7 0.161721 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.550080D-01 - MO Center= 2.0D-01, -7.2D-01, 2.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481769 6 Cl py 36 0.418274 6 Cl py - 28 -0.228531 6 Cl py 8 -0.206638 1 C py - 4 -0.176261 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.214665D-01 - MO Center= 2.8D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.504980 6 Cl pz 37 0.477238 6 Cl pz - 31 0.267615 6 Cl px 35 0.252867 6 Cl px - 29 -0.235954 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.194788D-01 - MO Center= 2.5D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.509512 6 Cl px 35 0.482133 6 Cl px - 33 -0.272593 6 Cl pz 37 -0.257974 6 Cl pz - 27 -0.237919 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.687880D-01 - MO Center= 5.0D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.567859 2 F px 12 0.453491 2 F px - 18 -0.292640 2 F pz 14 -0.234192 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.662308D-01 - MO Center= 5.0D-01, 2.6D+00, 1.4D+00, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.504796 2 F pz 14 0.399667 2 F pz - 16 0.286521 2 F px 17 -0.253708 2 F py - 12 0.227721 2 F px 13 -0.210785 2 F py - 20 0.155027 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.337512D-01 - MO Center= 4.2D-01, 2.1D+00, 1.2D+00, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508128 2 F py 13 0.410665 2 F py - 6 0.294004 1 C s 18 0.238736 2 F pz - 9 0.230760 1 C pz 20 -0.201937 3 H s - 14 0.191897 2 F pz 36 -0.176310 6 Cl py - 5 0.154872 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.449989D-01 - MO Center= 1.5D-02, 1.4D-01, 3.7D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.827765 1 C py 36 0.591608 6 Cl py - 6 -0.486712 1 C s 4 0.387716 1 C py - 34 0.292508 6 Cl s 32 0.282443 6 Cl py - 30 0.153250 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.059077D-01 - MO Center= -3.7D-01, 7.8D-01, -4.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.032635 1 C s 24 -1.364679 5 H s - 22 -1.333371 4 H s 9 -0.547192 1 C pz - 7 -0.369093 1 C px 20 -0.283941 3 H s - 8 0.199527 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.514738D-01 - MO Center= -3.5D-01, 7.7D-01, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.563244 4 H s 24 -1.525465 5 H s - 7 -1.256052 1 C px 9 0.759649 1 C pz - 3 -0.249067 1 C px 8 -0.161942 1 C py - 5 0.150603 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.515858D-01 - MO Center= 3.9D-01, 1.1D+00, 8.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.119997 3 H s 9 -1.119841 1 C pz - 6 -0.859345 1 C s 7 -0.607315 1 C px - 8 -0.477274 1 C py 15 -0.366466 2 F s - 24 -0.365427 5 H s 22 -0.360579 4 H s - 17 0.332069 2 F py 5 -0.202871 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.330618D-01 - MO Center= 3.3D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.707129 6 Cl s 34 -1.658792 6 Cl s - 32 -0.475163 6 Cl py 26 -0.390624 6 Cl s - 36 0.343096 6 Cl py 8 -0.168976 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.146851D-01 - MO Center= 2.3D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.078781 6 Cl pz 37 -0.980725 6 Cl pz - 31 0.351488 6 Cl px 9 -0.327574 1 C pz - 35 -0.318375 6 Cl px 29 -0.312831 6 Cl pz - 19 0.232042 3 H s 5 0.225172 1 C pz - 36 -0.182722 6 Cl py 32 0.176008 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.166775D-01 - MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.068418 6 Cl px 35 -0.968702 6 Cl px - 7 -0.384073 1 C px 33 -0.368076 6 Cl pz - 37 0.333315 6 Cl pz 27 -0.309844 6 Cl px - 23 -0.234124 5 H s 3 0.216918 1 C px - 21 0.193971 4 H s 32 0.161751 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.836071D-01 - MO Center= 1.2D-01, -6.6D-01, 7.6D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.410746 6 Cl py 34 1.089247 6 Cl s - 32 -1.019449 6 Cl py 8 0.877390 1 C py - 30 -0.780282 6 Cl s 4 -0.311023 1 C py - 28 0.281732 6 Cl py 21 -0.247260 4 H s - 23 -0.243234 5 H s 35 -0.239831 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.606928D-01 - MO Center= 6.7D-02, 3.5D-01, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.279046 1 C px 9 -0.732383 1 C pz - 3 -0.642085 1 C px 35 -0.569653 6 Cl px - 23 0.462429 5 H s 21 -0.448392 4 H s - 31 0.414738 6 Cl px 5 0.365703 1 C pz - 37 0.332292 6 Cl pz 33 -0.243465 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.838502D-01 - MO Center= -1.3D-01, 2.5D-01, -1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.244851 1 C pz 5 -0.702783 1 C pz - 7 0.689028 1 C px 37 -0.568945 6 Cl pz - 3 -0.412841 1 C px 33 0.408671 6 Cl pz - 19 -0.391410 3 H s 35 -0.339525 6 Cl px - 21 0.302231 4 H s 23 0.288074 5 H s - - - center of mass - -------------- - x = 0.48384239 y = 0.36406841 z = 0.89493693 - - moments of inertia (a.u.) - ------------------ - 837.494749997153 -29.129573956070 -24.161039302258 - -29.129573956070 106.521242835690 -203.380435968301 - -24.161039302258 -203.380435968301 763.547815991279 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.45 1.22 1.53 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.39 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.48 0.26 - 6 Cl 17 17.51 2.00 1.96 5.91 1.09 2.95 0.92 2.68 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.161525 0.000000 15.629767 - 1 0 1 0 -1.965907 0.000000 13.887997 - 1 0 0 1 -2.416599 0.000000 29.273796 - - 2 2 0 0 -20.274331 0.000000 18.558762 - 2 1 1 0 -3.177006 0.000000 18.957943 - 2 1 0 1 -2.284130 0.000000 25.663022 - 2 0 2 0 -44.021398 0.000000 366.818005 - 2 0 1 1 -10.634883 0.000000 106.939916 - 2 0 0 2 -25.448441 0.000000 72.113654 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.155160 1.314549 -0.035806 -0.014448 0.013924 -0.023554 - 2 F 0.946163 5.051477 2.671011 -0.001056 0.005035 -0.001422 - 3 H 0.736241 2.246013 1.658591 0.010885 -0.004756 0.016525 - 4 H 0.760037 1.660010 -1.805657 0.001904 0.000255 0.003130 - 5 H -2.180580 1.291462 -0.060186 0.000396 -0.000955 0.002959 - 6 Cl 0.513503 -2.627064 0.332752 0.002318 -0.013502 0.002362 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 7 energy= -595.644460 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14497470 1.25108685 -0.02251705 2.000 - 2 1.36159272 4.82979077 3.30296694 1.720 - 3 0.71840821 2.26866075 1.63518908 1.300 - 4 0.74139740 1.65261333 -1.80333489 1.300 - 5 -2.17548672 1.29086994 -0.06804778 1.300 - 6 0.52660684 -2.49511525 0.36994660 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 176 ) 176 - 2 ( 29, 475 ) 475 - 3 ( 4, 14 ) 14 - 4 ( 11, 167 ) 167 - 5 ( 16, 160 ) 160 - 6 ( 28, 464 ) 464 - number of -cosmo- surface points = 108 - molecular surface = 91.018 angstrom**2 - molecular volume = 56.101 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 208.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 208.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.858D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6493855631 1.19D-01 4.34D-02 204.3 - 2 -595.6506093151 8.92D-03 4.04D-03 204.4 - 3 -595.6506295217 1.21D-03 1.02D-03 204.4 - 4 -595.6506308054 2.55D-04 2.17D-04 204.5 - 5 -595.6506311431 5.45D-05 4.63D-05 204.6 - 6 -595.6506313172 6.82D-06 5.09D-06 204.7 - 7 -595.6506311405 2.38D-06 1.40D-06 204.7 - 8 -595.6506312266 5.22D-07 2.38D-07 204.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6506312266 - (electrostatic) solvation energy = 595.6506312266 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650631226614 - One-electron energy = -1005.331566293475 - Two-electron energy = 320.541186194141 - Nuclear repulsion energy = 82.673546333991 - COSMO energy = 6.466202538729 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0681 - 2 -25.8263 - 3 -11.2158 - 4 -10.4599 - 5 -7.9236 - 6 -7.9207 - 7 -7.9206 - 8 -1.2521 - 9 -1.0667 - 10 -0.9042 - 11 -0.5990 - 12 -0.5860 - 13 -0.4727 - 14 -0.4298 - 15 -0.4279 - 16 -0.3598 - 17 -0.3591 - 18 -0.3324 - 19 0.1587 - 20 0.3089 - 21 0.3488 - 22 0.4724 - 23 0.7316 - 24 0.8111 - 25 0.8126 - 26 0.8705 - 27 0.9599 - 28 0.9851 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.252099D+00 - MO Center= 7.2D-01, 2.5D+00, 1.7D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821487 2 F s 10 -0.252441 2 F s - 11 0.230280 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.066715D+00 - MO Center= 1.9D-01, -8.4D-01, 1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513149 6 Cl s 34 0.428118 6 Cl s - 26 -0.410454 6 Cl s 6 0.295460 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.042407D-01 - MO Center= -3.6D-02, 2.9D-01, -1.7D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.592652 1 C s 34 -0.318829 6 Cl s - 30 -0.270867 6 Cl s 26 0.226595 6 Cl s - 1 -0.187853 1 C s 2 0.186615 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.989836D-01 - MO Center= -1.8D-01, 6.0D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327921 1 C px 7 0.260962 1 C px - 21 0.219272 4 H s 23 -0.218937 5 H s - 5 -0.195465 1 C pz 22 0.166180 4 H s - 24 -0.166532 5 H s 9 -0.155734 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.859659D-01 - MO Center= 8.1D-02, 8.1D-01, 2.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318865 1 C pz 9 0.286272 1 C pz - 19 0.226751 3 H s 3 0.178612 1 C px - 7 0.160097 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.726607D-01 - MO Center= 1.9D-01, -7.3D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485408 6 Cl py 36 0.395101 6 Cl py - 28 -0.229393 6 Cl py 8 -0.223021 1 C py - 4 -0.206109 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.298052D-01 - MO Center= 2.9D-01, -1.1D+00, 2.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500762 6 Cl pz 37 0.463992 6 Cl pz - 31 0.273129 6 Cl px 35 0.252938 6 Cl px - 29 -0.232797 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.278671D-01 - MO Center= 2.5D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.505773 6 Cl px 35 0.469680 6 Cl px - 33 -0.282066 6 Cl pz 37 -0.261952 6 Cl pz - 27 -0.235014 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.597839D-01 - MO Center= 7.2D-01, 2.6D+00, 1.7D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.572350 2 F px 12 0.455942 2 F px - 18 -0.289735 2 F pz 14 -0.231188 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.591059D-01 - MO Center= 7.2D-01, 2.5D+00, 1.7D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.455172 2 F pz 17 -0.369948 2 F py - 14 0.359833 2 F pz 13 -0.298642 2 F py - 16 0.259984 2 F px 12 0.205928 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.324298D-01 - MO Center= 6.1D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.457726 2 F py 13 0.373840 2 F py - 6 0.316661 1 C s 18 0.315211 2 F pz - 20 -0.270453 3 H s 14 0.257790 2 F pz - 9 0.237483 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.586800D-01 - MO Center= 4.0D-02, -2.3D-03, 5.2D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.865448 1 C py 36 0.701905 6 Cl py - 6 -0.667165 1 C s 34 0.397324 6 Cl s - 4 0.359975 1 C py 32 0.298466 6 Cl py - 30 0.152944 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.088774D-01 - MO Center= -3.8D-01, 7.7D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.980320 1 C s 24 -1.377040 5 H s - 22 -1.347299 4 H s 9 -0.606864 1 C pz - 7 -0.410522 1 C px 8 0.255632 1 C py - 20 -0.209056 3 H s 30 0.166050 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.487877D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.542210 4 H s 24 -1.508920 5 H s - 7 -1.247209 1 C px 9 0.755110 1 C pz - 3 -0.245443 1 C px 8 -0.159229 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.724119D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.088864 3 H s 9 -1.083868 1 C pz - 6 -0.906767 1 C s 7 -0.583004 1 C px - 8 -0.522550 1 C py 15 -0.353589 2 F s - 24 -0.309299 5 H s 22 -0.303509 4 H s - 17 0.299479 2 F py 5 -0.205844 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.315616D-01 - MO Center= 3.4D-01, -1.7D+00, 2.3D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.699417 6 Cl s 34 -1.692527 6 Cl s - 32 -0.499224 6 Cl py 26 -0.383308 6 Cl s - 36 0.324226 6 Cl py 8 -0.228498 1 C py - 28 0.150765 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.110868D-01 - MO Center= 2.5D-01, -1.1D+00, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.066099 6 Cl pz 37 -0.980127 6 Cl pz - 31 0.412244 6 Cl px 35 -0.375629 6 Cl px - 29 -0.307986 6 Cl pz 36 -0.249878 6 Cl py - 9 -0.236221 1 C pz 32 0.231582 6 Cl py - 19 0.221479 3 H s 5 0.187011 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.126190D-01 - MO Center= 2.5D-01, -1.1D+00, 1.7D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.060808 6 Cl px 35 -0.972601 6 Cl px - 33 -0.440652 6 Cl pz 37 0.404176 6 Cl pz - 27 -0.306514 6 Cl px 7 -0.294215 1 C px - 23 -0.212396 5 H s 21 0.187346 4 H s - 3 0.184022 1 C px 32 0.158812 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.704677D-01 - MO Center= 1.5D-01, -7.2D-01, 1.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.491910 6 Cl py 34 1.257925 6 Cl s - 32 -1.006555 6 Cl py 8 0.972882 1 C py - 30 -0.848109 6 Cl s 4 -0.319011 1 C py - 6 -0.302938 1 C s 35 -0.301721 6 Cl px - 28 0.278483 6 Cl py 31 0.216520 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.599375D-01 - MO Center= 5.8D-02, 3.8D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.271033 1 C px 9 -0.747834 1 C pz - 3 -0.648260 1 C px 35 -0.554641 6 Cl px - 23 0.470563 5 H s 21 -0.464430 4 H s - 5 0.381097 1 C pz 31 0.367252 6 Cl px - 37 0.330799 6 Cl pz 33 -0.220353 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.850581D-01 - MO Center= -1.3D-01, 3.1D-01, -1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.273846 1 C pz 7 0.731548 1 C px - 5 -0.713481 1 C pz 37 -0.545017 6 Cl pz - 3 -0.427672 1 C px 19 -0.390457 3 H s - 33 0.353192 6 Cl pz 21 0.321824 4 H s - 35 -0.323249 6 Cl px 23 0.317317 5 H s - - - center of mass - -------------- - x = 0.60619657 y = 0.35907663 z = 1.08970369 - - moments of inertia (a.u.) - ------------------ - 816.491942339586 -61.843661770653 -46.705249345073 - -61.843661770653 161.773241439490 -244.109716598549 - -46.705249345073 -244.109716598549 706.044626760334 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.56 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.486594 0.000000 19.621121 - 1 0 1 0 -2.289731 0.000000 13.769823 - 1 0 0 1 -3.000039 0.000000 35.644499 - - 2 2 0 0 -21.068487 0.000000 27.324392 - 2 1 1 0 -4.924883 0.000000 35.807352 - 2 1 0 1 -4.011600 0.000000 43.792909 - 2 0 2 0 -41.743267 0.000000 334.712719 - 2 0 1 1 -13.021039 0.000000 128.354351 - 2 0 0 2 -28.777939 0.000000 106.446476 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.144975 1.251087 -0.022517 -0.008524 0.003493 -0.014796 - 2 F 1.361593 4.829791 3.302967 -0.000422 0.007728 0.000782 - 3 H 0.718408 2.268661 1.635189 0.007181 -0.003367 0.010336 - 4 H 0.741397 1.652613 -1.803335 0.001999 0.001301 0.001372 - 5 H -2.175487 1.290870 -0.068048 -0.000848 0.000240 0.002370 - 6 Cl 0.526607 -2.495115 0.369947 0.000613 -0.009394 -0.000064 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 8 energy= -595.650631 + string: finished bead 8 energy= -595.258111 string: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49237458 0.81422499 -0.76346215 2.000 + 2 0.54206112 4.93709161 2.46527198 1.720 + 3 -0.18078316 2.30953769 0.31252429 1.300 + 4 0.58288064 0.97224886 -2.41923875 1.300 + 5 -2.48562392 0.73085042 -0.77810180 1.300 + 6 0.18116151 -1.90681830 0.87510113 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 23, 0 ) 0 + number of -cosmo- surface points = 105 + molecular surface = 99.911 angstrom**2 + molecular volume = 61.678 angstrom**3 + G(cav/disp) = 1.360 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -94796,31 +65016,9389 @@ string: finished bead 8 energy= -595.650631 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 171.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 171.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.4432378427 1.27D+00 3.64D-01 171.1 + 2 -595.6131975957 3.53D-01 1.19D-01 171.2 + 3 -595.6192031726 1.01D-01 2.68D-02 171.3 + 4 -595.6198416459 5.88D-03 1.59D-03 171.4 + 5 -595.6198462572 2.71D-04 1.05D-04 171.6 + 6 -595.6198462704 3.81D-05 1.76D-05 171.8 + 7 -595.6198462745 5.97D-06 2.93D-06 172.0 + 8 -595.6198462713 9.91D-07 4.92D-07 172.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6198462713 + (electrostatic) solvation energy = 595.6198462713 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.619846271312 + One-electron energy = -1022.017193059381 + Two-electron energy = 328.719978747742 + Nuclear repulsion energy = 90.957626054322 + COSMO energy = 6.719741986005 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0795 + 2 -25.8067 + 3 -11.1716 + 4 -10.4788 + 5 -7.9431 + 6 -7.9384 + 7 -7.9383 + 8 -1.2341 + 9 -1.1502 + 10 -0.9037 + 11 -0.6337 + 12 -0.6032 + 13 -0.5330 + 14 -0.4342 + 15 -0.4265 + 16 -0.3442 + 17 -0.3442 + 18 -0.3252 + 19 0.2497 + 20 0.3165 + 21 0.3574 + 22 0.5000 + 23 0.7448 + 24 0.8066 + 25 0.8145 + 26 0.8464 + 27 0.9210 + 28 0.9940 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234119D+00 + MO Center= 2.8D-01, 2.6D+00, 1.3D+00, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.824752 2 F s 10 -0.252625 2 F s + 11 0.229369 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.150197D+00 + MO Center= -4.3D-02, -4.9D-01, 1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.487943 6 Cl s 26 -0.382277 6 Cl s + 6 0.380273 1 C s 34 0.328556 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.037358D-01 + MO Center= -1.8D-01, 8.7D-02, -1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.585575 1 C s 34 -0.394657 6 Cl s + 30 -0.327324 6 Cl s 26 0.265759 6 Cl s + 1 -0.174651 1 C s 2 0.165463 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.337499D-01 + MO Center= -2.0D-01, 2.7D-01, -5.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.292231 1 C px 7 0.254611 1 C px + 21 0.226029 4 H s 5 -0.221406 1 C pz + 9 -0.200737 1 C pz 31 0.170976 6 Cl px + 23 -0.169685 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.032009D-01 + MO Center= -2.2D-01, 3.3D-01, -1.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246823 1 C py 8 0.225712 1 C py + 19 0.217823 3 H s 5 0.216225 1 C pz + 33 0.202807 6 Cl pz 9 0.190902 1 C pz + 3 0.164578 1 C px + + Vector 13 Occ=2.000000D+00 E=-5.330194D-01 + MO Center= -7.3D-02, -5.5D-01, 1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.447083 6 Cl py 36 0.267082 6 Cl py + 34 -0.242852 6 Cl s 33 -0.208967 6 Cl pz + 4 -0.207115 1 C py 28 -0.207657 6 Cl py + 8 -0.184873 1 C py 5 0.164903 1 C pz + 9 0.162221 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.341732D-01 + MO Center= 7.9D-02, -7.7D-01, 3.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.424899 6 Cl pz 37 0.387322 6 Cl pz + 31 -0.334717 6 Cl px 35 -0.306608 6 Cl px + 29 -0.195600 6 Cl pz 32 0.188271 6 Cl py + 36 0.171578 6 Cl py 27 0.154035 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.264883D-01 + MO Center= -1.1D-02, -6.2D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.453823 6 Cl px 35 0.418290 6 Cl px + 33 0.248309 6 Cl pz 37 0.224312 6 Cl pz + 27 -0.208517 6 Cl px 32 0.198256 6 Cl py + 36 0.189097 6 Cl py 24 0.150933 5 H s + + Vector 16 Occ=2.000000D+00 E=-3.442139D-01 + MO Center= 2.9D-01, 2.6D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.449100 2 F pz 16 -0.359736 2 F px + 14 0.355491 2 F pz 17 -0.291578 2 F py + 12 -0.284917 2 F px 13 -0.231041 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.441729D-01 + MO Center= 2.9D-01, 2.6D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.519166 2 F px 12 0.411170 2 F px + 17 -0.322408 2 F py 13 -0.255309 2 F py + 18 0.206502 2 F pz 14 0.163530 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.252252D-01 + MO Center= 2.4D-01, 2.3D+00, 1.1D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.431456 2 F py 18 0.375560 2 F pz + 13 0.353631 2 F py 20 -0.354519 3 H s + 6 0.340316 1 C s 14 0.307418 2 F pz + 8 0.211232 1 C py 9 0.176662 1 C pz + + Vector 19 Occ=0.000000D+00 E= 2.497232D-01 + MO Center= -8.9D-02, -2.7D-01, -3.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.604436 1 C s 36 -0.975982 6 Cl py + 34 -0.944509 6 Cl s 8 -0.919246 1 C py + 37 0.614303 6 Cl pz 9 0.410434 1 C pz + 22 -0.372769 4 H s 24 -0.284576 5 H s + 4 -0.252313 1 C py 7 0.249003 1 C px + + Vector 20 Occ=0.000000D+00 E= 3.165200D-01 + MO Center= -7.3D-01, 3.8D-01, -6.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.617337 1 C s 24 -1.603086 5 H s + 22 -1.014486 4 H s 7 -0.704351 1 C px + 9 -0.681926 1 C pz 36 0.223758 6 Cl py + 30 0.217719 6 Cl s 8 0.212074 1 C py + 5 -0.163860 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.574420D-01 + MO Center= -2.0D-01, 4.3D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.926193 4 H s 24 -1.352135 5 H s + 7 -1.314764 1 C px 9 0.983136 1 C pz + 35 0.226163 6 Cl px 6 -0.223796 1 C s + 3 -0.221188 1 C px 8 -0.210446 1 C py + 5 0.164419 1 C pz 36 -0.163771 6 Cl py + + Vector 22 Occ=0.000000D+00 E= 4.999592D-01 + MO Center= -1.0D-01, 1.1D+00, 1.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.443649 3 H s 6 -1.475147 1 C s + 8 -1.122470 1 C py 9 -0.935924 1 C pz + 30 -0.342906 6 Cl s 7 -0.306907 1 C px + 15 -0.290484 2 F s 34 0.255600 6 Cl s + 17 0.233546 2 F py 18 0.194251 2 F pz + + Vector 23 Occ=0.000000D+00 E= 7.447640D-01 + MO Center= 1.9D-01, -1.2D+00, 5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.920211 6 Cl s 30 -1.684868 6 Cl s + 32 0.506111 6 Cl py 8 0.493560 1 C py + 20 -0.439602 3 H s 26 0.358982 6 Cl s + 33 -0.217460 6 Cl pz 36 -0.169319 6 Cl py + 28 -0.154264 6 Cl py 31 -0.154387 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 8.066471D-01 + MO Center= 6.2D-02, -9.0D-01, 3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.079841 6 Cl pz 37 -1.032196 6 Cl pz + 32 0.465076 6 Cl py 36 -0.394981 6 Cl py + 29 -0.309423 6 Cl pz 19 0.192055 3 H s + 9 -0.187930 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.144534D-01 + MO Center= 1.7D-01, -9.8D-01, 4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.123962 6 Cl px 35 -1.065946 6 Cl px + 36 -0.449564 6 Cl py 32 0.371652 6 Cl py + 37 0.338989 6 Cl pz 27 -0.321050 6 Cl px + 33 -0.281449 6 Cl pz 34 -0.220784 6 Cl s + 8 -0.159155 1 C py + + Vector 26 Occ=0.000000D+00 E= 8.463829D-01 + MO Center= -5.6D-02, -8.0D-01, 4.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.517893 6 Cl s 36 1.437221 6 Cl py + 30 -1.003750 6 Cl s 32 -0.930694 6 Cl py + 37 -0.685601 6 Cl pz 35 -0.646986 6 Cl px + 6 -0.535905 1 C s 8 0.479655 1 C py + 31 0.455312 6 Cl px 20 -0.403880 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.209847D-01 + MO Center= -2.6D-01, 2.1D-01, -4.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.861841 1 C pz 8 0.754376 1 C py + 7 0.575478 1 C px 5 -0.520358 1 C pz + 37 -0.490445 6 Cl pz 19 -0.480305 3 H s + 4 -0.398304 1 C py 36 -0.391317 6 Cl py + 23 0.361392 5 H s 3 -0.358710 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.940366D-01 + MO Center= -1.2D-01, 5.4D-01, -3.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.148787 1 C px 9 -1.146324 1 C pz + 21 -0.654459 4 H s 8 0.619252 1 C py + 5 0.582289 1 C pz 3 -0.429318 1 C px + 35 -0.393181 6 Cl px 4 -0.381373 1 C py + 22 -0.363120 4 H s 24 0.287165 5 H s + + + center of mass + -------------- + x = 0.12501649 y = 0.59330198 z = 0.94749791 + + moments of inertia (a.u.) + ------------------ + 674.674087793411 -27.155359767850 -27.741732325737 + -27.155359767850 109.071196551478 -124.424585244733 + -27.741732325737 -124.424585244733 595.928713407190 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.92 1.99 0.36 1.68 1.24 1.64 + 2 F 9 9.84 1.98 0.42 2.48 1.58 3.39 + 3 H 1 0.67 0.48 0.19 + 4 H 1 0.73 0.48 0.25 + 5 H 1 0.74 0.48 0.26 + 6 Cl 17 17.10 2.00 1.96 5.91 1.11 3.05 0.86 2.21 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.690955 0.000000 2.920522 + 1 0 1 0 -3.415273 0.000000 20.915900 + 1 0 0 1 -2.674520 0.000000 29.598578 + + 2 2 0 0 -19.202058 0.000000 11.207759 + 2 1 1 0 -2.271578 0.000000 14.140471 + 2 1 0 1 -1.574448 0.000000 17.444940 + 2 0 2 0 -42.135316 0.000000 291.976264 + 2 0 1 1 -10.314688 0.000000 75.245491 + 2 0 0 2 -24.840087 0.000000 77.769804 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.492375 0.814225 -0.763462 0.046049 -0.006254 0.047421 + 2 F 0.542061 4.937092 2.465272 -0.001743 -0.002310 -0.000470 + 3 H -0.180783 2.309538 0.312524 -0.030685 -0.069884 -0.060720 + 4 H 0.582881 0.972249 -2.419239 0.000697 0.007311 0.025819 + 5 H -2.485624 0.730850 -0.778102 0.018790 -0.004224 0.033065 + 6 Cl 0.181162 -1.906818 0.875101 -0.033108 0.075363 -0.045114 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 9 energy= -595.619846 + string: gmax,grms,xrms,xmax= 13.772366792250754 2.1157962950160516 0.45531288923022167 7.9342498493426010 +@zts 3 0.455313 7.934250 -595.6511572 -588.5850085 -595.6498342 -583.7032303 -593.1381572 172.2 + string: Path Energy # 3 + string: 1 -595.65115723478709 + string: 2 -595.53540720905187 + string: 3 -594.90752725877212 + string: 4 -592.83012419371516 + string: 5 -583.70323030306884 + string: 6 -588.58500853001863 + string: 7 -593.64132565774730 + string: 8 -595.25811132014974 + string: 9 -595.61984627131164 + string: 10 -595.64983419772432 + string: iteration # 4 + string: Damped Verlet step, stepsize= 0.10000000000000001 + string: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14375134 1.24857969 -0.01947788 2.000 - 2 1.80045607 4.55981006 3.96254600 1.720 - 3 0.69812046 2.27053286 1.60714760 1.300 - 4 0.72538485 1.64960991 -1.80849829 1.300 - 5 -2.17256141 1.29516453 -0.08738013 1.300 - 6 0.56632504 -2.38092507 0.45747188 2.050 + 1 -0.46378256 1.03016330 -0.65725072 2.000 + 2 0.25207898 4.63389336 1.72180931 1.720 + 3 0.05746440 2.06906540 0.45534969 1.300 + 4 0.51832158 0.95333107 -2.33734595 1.300 + 5 -2.23420450 0.62556997 -0.44875767 1.300 + 6 0.58828834 -1.52758489 0.66192080 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 22, 195 ) 195 - 2 ( 29, 494 ) 494 + 1 ( 16, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 3, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 95 + molecular surface = 90.710 angstrom**2 + molecular volume = 56.275 angstrom**3 + G(cav/disp) = 1.314 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 172.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 172.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.4887603488 2.02D-01 6.09D-02 172.4 + 2 -595.4902590338 9.71D-03 3.68D-03 172.4 + 3 -595.4902717331 5.39D-04 3.84D-04 172.6 + 4 -595.4902717956 8.54D-05 6.30D-05 172.8 + 5 -595.4902717956 1.37D-05 1.01D-05 173.0 + 6 -595.4902718006 2.20D-06 1.61D-06 173.1 + 7 -595.4902717951 3.56D-07 2.47D-07 173.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.4902717951 + (electrostatic) solvation energy = 595.4902717951 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.490271795105 + One-electron energy = -1042.781851884930 + Two-electron energy = 339.177199224197 + Nuclear repulsion energy = 101.249377677409 + COSMO energy = 6.865003188219 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0594 + 2 -25.8043 + 3 -11.1158 + 4 -10.4630 + 5 -7.9276 + 6 -7.9221 + 7 -7.9220 + 8 -1.2467 + 9 -1.1913 + 10 -0.8881 + 11 -0.6607 + 12 -0.6558 + 13 -0.5161 + 14 -0.4222 + 15 -0.4154 + 16 -0.3460 + 17 -0.3450 + 18 -0.3123 + 19 0.2929 + 20 0.3322 + 21 0.3740 + 22 0.5515 + 23 0.7638 + 24 0.8215 + 25 0.8298 + 26 0.8542 + 27 0.9230 + 28 0.9773 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.246701D+00 + MO Center= 1.2D-01, 2.3D+00, 8.4D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.786963 2 F s 10 -0.242376 2 F s + 11 0.220249 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.191301D+00 + MO Center= 7.0D-02, -6.7D-02, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.461382 1 C s 30 0.438761 6 Cl s + 26 -0.347254 6 Cl s 34 0.259970 6 Cl s + 15 -0.200768 2 F s + + Vector 10 Occ=2.000000D+00 E=-8.880596D-01 + MO Center= -1.2D-02, 1.1D-02, 1.5D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.570072 1 C s 34 -0.473288 6 Cl s + 30 -0.379507 6 Cl s 26 0.305561 6 Cl s + 1 -0.167775 1 C s 2 0.159279 1 C s + 19 0.150315 3 H s + + Vector 11 Occ=2.000000D+00 E=-6.606812D-01 + MO Center= -3.0D-01, 4.5D-01, -1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.292197 1 C px 7 0.226738 1 C px + 23 -0.214227 5 H s 4 0.210094 1 C py + 19 0.198871 3 H s 31 0.175790 6 Cl px + 8 0.168600 1 C py + + Vector 12 Occ=2.000000D+00 E=-6.557585D-01 + MO Center= -4.5D-02, 3.7D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.306334 1 C pz 9 0.253475 1 C pz + 21 -0.238551 4 H s 33 0.188072 6 Cl pz + 3 -0.185537 1 C px + + Vector 13 Occ=2.000000D+00 E=-5.161293D-01 + MO Center= 1.0D-01, -2.7D-01, 9.4D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.439602 6 Cl py 36 0.254909 6 Cl py + 34 -0.253376 6 Cl s 4 -0.236966 1 C py + 28 -0.203540 6 Cl py 8 -0.198123 1 C py + 33 -0.183105 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.222211D-01 + MO Center= 2.5D-01, -3.8D-01, 3.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.449940 6 Cl pz 37 0.417928 6 Cl pz + 32 0.261050 6 Cl py 36 0.252904 6 Cl py + 29 -0.207172 6 Cl pz 31 0.195512 6 Cl px + 35 0.180573 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.154118D-01 + MO Center= 2.2D-01, -6.2D-01, 2.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.505817 6 Cl px 35 0.481251 6 Cl px + 33 -0.256297 6 Cl pz 37 -0.243968 6 Cl pz + 27 -0.232864 6 Cl px 3 -0.150488 1 C px + + Vector 16 Occ=2.000000D+00 E=-3.460017D-01 + MO Center= 1.3D-01, 2.4D+00, 9.0D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.539971 2 F px 12 0.425854 2 F px + 18 -0.324347 2 F pz 14 -0.256192 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.449638D-01 + MO Center= 1.3D-01, 2.4D+00, 9.0D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.452641 2 F pz 14 0.352294 2 F pz + 16 0.341955 2 F px 17 -0.293606 2 F py + 12 0.269226 2 F px 13 -0.241880 2 F py + 20 0.218809 3 H s + + Vector 18 Occ=2.000000D+00 E=-3.123391D-01 + MO Center= 1.1D-01, 2.0D+00, 7.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.485884 2 F py 13 0.397861 2 F py + 6 0.380818 1 C s 20 -0.311684 3 H s + 18 0.295998 2 F pz 14 0.240916 2 F pz + 9 0.203769 1 C pz 8 0.162856 1 C py + 4 0.160721 1 C py 36 -0.158491 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.929094D-01 + MO Center= -3.4D-02, -1.2D-01, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.136701 1 C s 34 -1.218055 6 Cl s + 8 -1.104062 1 C py 36 -1.084327 6 Cl py + 24 -0.610801 5 H s 37 0.606450 6 Cl pz + 22 -0.579070 4 H s 35 0.453368 6 Cl px + 7 0.272872 1 C px 4 -0.262075 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.322006D-01 + MO Center= -1.8D-01, 4.0D-01, -7.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.499971 4 H s 6 1.476944 1 C s + 24 -1.087090 5 H s 9 -0.921744 1 C pz + 36 0.401883 6 Cl py 7 -0.367665 1 C px + 8 0.308573 1 C py 30 0.276629 6 Cl s + 34 0.277172 6 Cl s 5 -0.196993 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.740027D-01 + MO Center= -6.9D-01, 3.3D-01, -6.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.092528 5 H s 22 -1.547847 4 H s + 7 1.524570 1 C px 9 -0.867533 1 C pz + 6 -0.493641 1 C s 3 0.234211 1 C px + + Vector 22 Occ=0.000000D+00 E= 5.515059D-01 + MO Center= 1.0D-01, 6.7D-01, 2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.380819 3 H s 6 -2.203024 1 C s + 9 -1.479259 1 C pz 8 -1.213762 1 C py + 7 -0.809834 1 C px 34 0.658178 6 Cl s + 30 -0.591268 6 Cl s 24 -0.513138 5 H s + 15 -0.496540 2 F s 36 0.392403 6 Cl py + + Vector 23 Occ=0.000000D+00 E= 7.638327D-01 + MO Center= 4.3D-01, -1.2D+00, 4.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.426967 6 Cl s 30 -1.286256 6 Cl s + 32 0.770600 6 Cl py 36 -0.585121 6 Cl py + 20 -0.543952 3 H s 8 0.533750 1 C py + 6 0.501895 1 C s 26 0.287720 6 Cl s + 31 -0.278846 6 Cl px 33 -0.257021 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.214694D-01 + MO Center= 1.7D-01, -8.0D-01, 7.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.083229 6 Cl pz 33 1.009261 6 Cl pz + 34 0.685470 6 Cl s 35 -0.558072 6 Cl px + 31 0.488492 6 Cl px 30 -0.466988 6 Cl s + 32 0.297310 6 Cl py 29 -0.284204 6 Cl pz + 24 -0.266927 5 H s 6 -0.263589 1 C s + + Vector 25 Occ=0.000000D+00 E= 8.297516D-01 + MO Center= 3.5D-01, -8.3D-01, 3.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.085163 6 Cl px 31 1.062421 6 Cl px + 37 0.632721 6 Cl pz 33 -0.592024 6 Cl pz + 27 -0.301288 6 Cl px 24 -0.287740 5 H s + 22 0.239661 4 H s 36 -0.206648 6 Cl py + 32 0.205472 6 Cl py 29 0.167291 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.541649D-01 + MO Center= -2.8D-01, 8.3D-02, -3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.431168 6 Cl s 30 -1.017401 6 Cl s + 20 -0.993485 3 H s 8 0.867879 1 C py + 36 0.830706 6 Cl py 7 0.689520 1 C px + 9 0.667737 1 C pz 35 -0.553427 6 Cl px + 32 -0.509583 6 Cl py 23 0.439973 5 H s + + Vector 27 Occ=0.000000D+00 E= 9.230173D-01 + MO Center= 2.4D-01, 5.1D-01, 2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.549036 3 H s 34 -1.267900 6 Cl s + 36 -1.104222 6 Cl py 30 0.865083 6 Cl s + 32 0.541060 6 Cl py 7 0.511407 1 C px + 4 -0.434806 1 C py 19 -0.390600 3 H s + 15 -0.339411 2 F s 6 -0.305056 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.773272D-01 + MO Center= -2.1D-01, 6.7D-01, -1.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.324686 1 C pz 7 1.315494 1 C px + 21 -0.606068 4 H s 5 0.572215 1 C pz + 24 0.486930 5 H s 3 -0.455066 1 C px + 23 0.408914 5 H s 22 -0.378999 4 H s + 37 0.259320 6 Cl pz 35 -0.206334 6 Cl px + + + center of mass + -------------- + x = 0.26270310 y = 0.73426021 z = 0.66128064 + + moments of inertia (a.u.) + ------------------ + 523.293482104960 29.064764730687 -13.351404378764 + 29.064764730687 69.010960447812 -73.021155944836 + -13.351404378764 -73.021155944836 487.150637472964 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.96 1.99 0.39 1.83 1.26 1.50 + 2 F 9 9.83 1.98 0.42 2.48 1.56 3.38 + 3 H 1 0.59 0.54 0.04 + 4 H 1 0.76 0.50 0.27 + 5 H 1 0.75 0.53 0.22 + 6 Cl 17 17.10 2.00 1.96 5.91 1.11 3.10 0.86 2.18 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.568812 0.000000 7.828499 + 1 0 1 0 -3.123797 0.000000 25.565043 + 1 0 0 1 -1.880389 0.000000 20.474679 + + 2 2 0 0 -19.157704 0.000000 13.009503 + 2 1 1 0 -0.433096 0.000000 -8.415514 + 2 1 0 1 -1.007446 0.000000 12.172307 + 2 0 2 0 -39.232560 0.000000 244.875102 + 2 0 1 1 -6.316471 0.000000 48.989444 + 2 0 0 2 -21.976230 0.000000 42.593795 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.463783 1.030163 -0.657251 0.051697 0.134082 0.232005 + 2 F 0.252079 4.633893 1.721809 -0.006829 -0.040948 -0.027317 + 3 H 0.057464 2.069065 0.455350 -0.087482 -0.248126 -0.185281 + 4 H 0.518322 0.953331 -2.337346 0.009040 -0.028944 0.048223 + 5 H -2.234205 0.625570 -0.448758 0.119816 -0.016593 0.027896 + 6 Cl 0.588288 -1.527585 0.661921 -0.086242 0.200529 -0.095525 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 2 energy= -595.490272 + string: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47185244 1.08126488 -0.69190921 2.000 + 2 -0.18312749 3.62791120 1.13598062 1.720 + 3 0.09054837 1.73812276 0.30672911 1.300 + 4 0.53387969 0.94689002 -2.27785108 1.300 + 5 -1.99711855 0.69122427 -0.05243531 1.300 + 6 0.33687667 -0.88276610 0.38672554 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 15, 0 ) 0 + 2 ( 23, 0 ) 0 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 460 ) 460 - number of -cosmo- surface points = 106 - molecular surface = 92.918 angstrom**2 - molecular volume = 57.345 angstrom**3 - G(cav/disp) = 1.325 kcal/mol + 4 ( 12, 0 ) 0 + 5 ( 9, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 81 + molecular surface = 82.324 angstrom**2 + molecular volume = 51.329 angstrom**3 + G(cav/disp) = 1.272 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 173.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 173.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -594.5507547116 6.18D-01 1.60D-01 173.5 + 2 -594.5655936925 9.51D-02 2.68D-02 173.5 + 3 -594.5667238560 7.45D-03 2.85D-03 173.6 + 4 -594.5667349074 2.30D-04 1.05D-04 173.8 + 5 -594.5667349139 2.83D-05 1.35D-05 174.1 + 6 -594.5667349175 3.63D-06 1.75D-06 174.2 + 7 -594.5667349116 4.74D-07 2.17D-07 174.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -594.5667349116 + (electrostatic) solvation energy = 594.5667349116 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -594.566734911558 + One-electron energy = -1102.976030954447 + Two-electron energy = 368.971024500148 + Nuclear repulsion energy = 132.067237269132 + COSMO energy = 7.371034273610 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0456 + 2 -25.8237 + 3 -11.0287 + 4 -10.4729 + 5 -7.9396 + 6 -7.9268 + 7 -7.9262 + 8 -1.4565 + 9 -1.3031 + 10 -0.8401 + 11 -0.7713 + 12 -0.7412 + 13 -0.5461 + 14 -0.4035 + 15 -0.3952 + 16 -0.3819 + 17 -0.3321 + 18 -0.1824 + 19 0.3265 + 20 0.3729 + 21 0.4314 + 22 0.5727 + 23 0.7217 + 24 0.7671 + 25 0.8310 + 26 0.8440 + 27 0.8859 + 28 1.1432 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.456529D+00 + MO Center= -6.1D-02, 5.6D-01, 1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.338908 1 C s 30 0.337089 6 Cl s + 15 0.326378 2 F s 26 -0.267953 6 Cl s + 1 -0.164517 1 C s 2 0.156698 1 C s + 32 0.153315 6 Cl py + + Vector 9 Occ=2.000000D+00 E=-1.303102D+00 + MO Center= -8.0D-02, 1.3D+00, 3.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.685016 2 F s 30 -0.269235 6 Cl s + 6 -0.249095 1 C s 10 -0.213213 2 F s + 26 0.211128 6 Cl s 11 0.194940 2 F s + + Vector 10 Occ=2.000000D+00 E=-8.401259D-01 + MO Center= 2.2D-02, 2.9D-01, 1.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.556449 6 Cl s 6 -0.474275 1 C s + 30 0.361506 6 Cl s 15 0.316644 2 F s + 26 -0.288946 6 Cl s 19 -0.227930 3 H s + 32 -0.174661 6 Cl py 5 -0.156445 1 C pz + + Vector 11 Occ=2.000000D+00 E=-7.713469D-01 + MO Center= -2.4D-01, 3.2D-01, -2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.331981 1 C px 31 0.285489 6 Cl px + 7 0.231541 1 C px 23 -0.229356 5 H s + + Vector 12 Occ=2.000000D+00 E=-7.412435D-01 + MO Center= -6.4D-03, 2.3D-01, -2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.397555 6 Cl s 6 0.370987 1 C s + 33 -0.285014 6 Cl pz 5 -0.244876 1 C pz + 30 -0.184866 6 Cl s 21 0.183090 4 H s + 26 0.152722 6 Cl s 9 -0.150098 1 C pz + 15 0.150062 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.461133D-01 + MO Center= -6.3D-02, 3.7D-01, 6.7D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.415774 6 Cl py 34 -0.345281 6 Cl s + 4 -0.264001 1 C py 28 -0.195422 6 Cl py + 18 0.193295 2 F pz 8 -0.185679 1 C py + 14 0.167112 2 F pz 36 0.165758 6 Cl py + 5 0.158694 1 C pz 17 0.154676 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.034694D-01 + MO Center= 1.9D-02, 5.4D-01, 2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.351000 6 Cl pz 37 0.311809 6 Cl pz + 16 -0.247619 2 F px 18 0.239754 2 F pz + 31 0.238246 6 Cl px 35 0.219581 6 Cl px + 22 0.210640 4 H s 36 0.208021 6 Cl py + 12 -0.201245 2 F px 14 0.191901 2 F pz + + Vector 15 Occ=2.000000D+00 E=-3.952477D-01 + MO Center= 1.2D-02, 1.1D+00, 3.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.448186 2 F px 12 0.367367 2 F px + 33 0.319299 6 Cl pz 37 0.301478 6 Cl pz + 20 0.282088 3 H s 9 -0.268912 1 C pz + 17 0.189214 2 F py 35 -0.189579 6 Cl px + 31 -0.180142 6 Cl px 6 -0.166601 1 C s + + Vector 16 Occ=2.000000D+00 E=-3.818858D-01 + MO Center= -8.9D-02, 1.8D+00, 5.3D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.491110 3 H s 18 0.444413 2 F pz + 17 -0.375731 2 F py 14 0.361380 2 F pz + 6 -0.332047 1 C s 13 -0.301160 2 F py + 8 -0.209427 1 C py + + Vector 17 Occ=2.000000D+00 E=-3.320650D-01 + MO Center= -3.1D-02, 2.5D-01, 1.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.512799 6 Cl px 31 0.440515 6 Cl px + 16 0.303098 2 F px 24 0.281417 5 H s + 12 0.237909 2 F px 20 0.238218 3 H s + 3 -0.232470 1 C px 23 0.200434 5 H s + 27 -0.199651 6 Cl px 7 -0.186105 1 C px + + Vector 18 Occ=2.000000D+00 E=-1.824237D-01 + MO Center= -3.9D-02, 9.8D-01, 2.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.455346 6 Cl py 6 0.441570 1 C s + 17 0.428254 2 F py 18 0.346308 2 F pz + 13 0.300077 2 F py 4 0.293380 1 C py + 9 0.289945 1 C pz 32 -0.254921 6 Cl py + 14 0.246627 2 F pz 15 -0.235382 2 F s + + Vector 19 Occ=0.000000D+00 E= 3.265210D-01 + MO Center= -1.5D-01, 1.8D-01, -5.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.041959 1 C s 22 -1.278559 4 H s + 24 -1.227715 5 H s 34 -1.177426 6 Cl s + 36 -0.701427 6 Cl py 8 -0.649699 1 C py + 37 0.609690 6 Cl pz 9 -0.306661 1 C pz + 35 0.302915 6 Cl px 30 0.203888 6 Cl s + + Vector 20 Occ=0.000000D+00 E= 3.729285D-01 + MO Center= -4.2D-01, 2.5D-01, -6.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.124680 5 H s 22 2.024315 4 H s + 9 1.607667 1 C pz 7 -1.291671 1 C px + 6 1.196689 1 C s 34 -0.673035 6 Cl s + 36 -0.480981 6 Cl py 20 -0.415797 3 H s + 8 -0.377625 1 C py 35 0.320805 6 Cl px + + Vector 21 Occ=0.000000D+00 E= 4.314106D-01 + MO Center= -1.2D-01, -1.1D-01, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.790411 6 Cl s 6 -2.455471 1 C s + 36 1.801553 6 Cl py 24 -1.443830 5 H s + 7 -1.389292 1 C px 8 1.085988 1 C py + 37 -1.065199 6 Cl pz 20 0.955759 3 H s + 9 -0.893964 1 C pz 35 -0.755377 6 Cl px + + Vector 22 Occ=0.000000D+00 E= 5.727416D-01 + MO Center= 1.1D-01, 3.5D-01, 9.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 5.035865 3 H s 6 -2.769023 1 C s + 8 -1.647251 1 C py 9 -1.433060 1 C pz + 7 -0.851781 1 C px 36 -0.832584 6 Cl py + 15 -0.653677 2 F s 34 -0.624736 6 Cl s + 30 -0.524168 6 Cl s 37 0.260134 6 Cl pz + + Vector 23 Occ=0.000000D+00 E= 7.216786D-01 + MO Center= -3.0D-01, 6.0D-01, -5.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.308190 1 C s 20 -1.045917 3 H s + 30 -0.821888 6 Cl s 8 -0.804354 1 C py + 36 0.717414 6 Cl py 24 -0.705308 5 H s + 22 -0.609873 4 H s 9 0.586513 1 C pz + 32 -0.543262 6 Cl py 34 0.479027 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 7.670883D-01 + MO Center= 4.0D-02, 1.9D-01, -1.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.613123 6 Cl px 7 -0.503697 1 C px + 8 -0.446182 1 C py 33 0.441892 6 Cl pz + 35 -0.427641 6 Cl px 20 -0.417838 3 H s + 32 0.378054 6 Cl py 19 0.374946 3 H s + 9 -0.369867 1 C pz 15 0.352374 2 F s + + Vector 25 Occ=0.000000D+00 E= 8.309669D-01 + MO Center= 3.2D-01, -5.8D-01, -1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.181944 6 Cl pz 34 -0.941434 6 Cl s + 33 -0.803476 6 Cl pz 8 -0.678052 1 C py + 22 0.611664 4 H s 32 -0.614397 6 Cl py + 31 0.503576 6 Cl px 30 0.488487 6 Cl s + 36 0.414837 6 Cl py 35 -0.406326 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.439888D-01 + MO Center= -3.8D-01, -4.9D-01, 1.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.574845 6 Cl s 35 -1.255729 6 Cl px + 24 -0.985477 5 H s 8 0.827982 1 C py + 30 -0.821228 6 Cl s 31 0.756814 6 Cl px + 32 0.546954 6 Cl py 20 -0.520328 3 H s + 9 0.414862 1 C pz 6 0.293379 1 C s + + Vector 27 Occ=0.000000D+00 E= 8.859155D-01 + MO Center= 5.1D-01, 1.3D-01, 5.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.743660 3 H s 34 -3.172444 6 Cl s + 30 1.430430 6 Cl s 36 -1.270842 6 Cl py + 6 -1.035928 1 C s 8 -0.934984 1 C py + 15 -0.730396 2 F s 33 0.503019 6 Cl pz + 31 0.413553 6 Cl px 4 -0.249556 1 C py + + Vector 28 Occ=0.000000D+00 E= 1.143241D+00 + MO Center= -1.7D-01, 7.7D-01, -1.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.117744 1 C px 9 -2.028868 1 C pz + 24 1.446934 5 H s 22 -1.237388 4 H s + 20 -0.707394 3 H s 5 0.574812 1 C pz + 21 -0.535008 4 H s 3 -0.517103 1 C px + 15 0.412345 2 F s 23 0.370216 5 H s + + + center of mass + -------------- + x = 0.01819664 y = 0.78899051 z = 0.35893027 + + moments of inertia (a.u.) + ------------------ + 284.744563637136 30.857154137711 -2.978540260888 + 30.857154137711 43.499564607754 -36.170670681296 + -2.978540260888 -36.170670681296 264.384401657753 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.88 1.99 0.43 2.29 0.99 1.18 + 2 F 9 9.74 1.99 0.43 2.51 1.55 3.27 + 3 H 1 0.68 0.65 0.03 + 4 H 1 0.82 0.51 0.31 + 5 H 1 0.85 0.58 0.27 + 6 Cl 17 17.02 2.00 1.96 5.91 1.12 3.24 0.90 1.90 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.096502 0.000000 -0.125049 + 1 0 1 0 -2.184376 0.000000 27.508003 + 1 0 0 1 -1.068909 0.000000 10.623147 + + 2 2 0 0 -19.126170 0.000000 7.848659 + 2 1 1 0 1.171936 0.000000 -14.813581 + 2 1 0 1 -0.785879 0.000000 1.217745 + 2 0 2 0 -31.076247 0.000000 143.113614 + 2 0 1 1 -2.511514 0.000000 25.138723 + 2 0 0 2 -20.513964 0.000000 22.314399 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.471852 1.081265 -0.691909 0.509050 -0.022560 1.112718 + 2 F -0.183127 3.627911 1.135981 -0.006377 -0.395035 -0.252604 + 3 H 0.090548 1.738123 0.306729 -0.348142 -0.509275 -0.486825 + 4 H 0.533880 0.946890 -2.277851 0.022268 -0.080550 0.109063 + 5 H -1.997119 0.691224 -0.052435 0.279371 -0.089161 0.033128 + 6 Cl 0.336877 -0.882766 0.386726 -0.456169 1.096582 -0.515479 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 3 energy= -594.566735 + string: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.51361158 1.12890656 -0.72707375 2.000 + 2 -0.59581802 2.58617766 0.64795146 1.720 + 3 0.14927509 1.54098970 0.18466082 1.300 + 4 0.56562543 0.94359513 -2.19541539 1.300 + 5 -1.68749948 0.78515165 0.34415150 1.300 + 6 0.08948512 -0.16882045 0.18599015 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 18, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 6, 0 ) 0 + 6 ( 21, 0 ) 0 + number of -cosmo- surface points = 73 + molecular surface = 70.989 angstrom**2 + molecular volume = 44.966 angstrom**3 + G(cav/disp) = 1.215 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 174.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 174.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -590.4588435090 2.22D+00 5.55D-01 174.6 + 2 -590.6626586281 1.03D+00 3.37D-01 174.7 + 3 -590.7139393746 6.30D-01 1.81D-01 174.7 + 4 -590.7313901754 2.81D-01 8.68D-02 174.9 + 5 -590.7355586010 1.47D-02 6.82D-03 175.0 + 6 -590.7357147640 1.03D-02 7.23D-03 175.2 + 7 -590.7437408743 1.41D-01 3.90D-02 175.8 + 8 -590.7474890897 2.15D-02 1.53D-02 175.9 + 9 -590.7483603817 3.32D-02 9.37D-03 176.1 + 10 -590.7485280084 2.80D-03 8.45D-04 176.3 + 11 -590.7485295671 9.27D-04 5.11D-04 176.5 + 12 -590.7485303983 2.66D-04 9.61D-05 176.8 + 13 -590.7485304095 3.47D-05 1.59D-05 177.2 + 14 -590.7485304065 8.61D-06 3.77D-06 177.4 + 15 -590.7485304170 4.57D-06 1.50D-06 177.6 + 16 -590.7485304082 1.64D-06 8.78D-07 177.8 + 17 -590.7485304080 5.94D-07 2.61D-07 177.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -590.7485304080 + (electrostatic) solvation energy = 590.7485304080 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -590.748530407957 + One-electron energy = -1204.149729264991 + Two-electron energy = 414.126386982924 + Nuclear repulsion energy = 191.486340809631 + COSMO energy = 7.788471064479 + + Time for solution = 3.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.2114 + 2 -26.3586 + 3 -11.4670 + 4 -10.7388 + 5 -8.2134 + 6 -8.1599 + 7 -8.1556 + 8 -2.5233 + 9 -1.6087 + 10 -1.3954 + 11 -1.1441 + 12 -1.0605 + 13 -0.8111 + 14 -0.7553 + 15 -0.6191 + 16 -0.4305 + 17 -0.2567 + 18 -0.0392 + 19 0.2627 + 20 0.4080 + 21 0.4216 + 22 0.5025 + 23 0.5210 + 24 0.6780 + 25 0.8295 + 26 0.8730 + 27 0.9605 + 28 1.0163 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.608749D+00 + MO Center= -2.2D-01, 6.4D-01, -4.8D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.632699 2 F s 26 0.373250 6 Cl s + 30 -0.373951 6 Cl s 6 -0.270961 1 C s + 4 0.267619 1 C py 34 -0.167783 6 Cl s + 10 -0.165600 2 F s 2 -0.155378 1 C s + 32 -0.155680 6 Cl py 11 0.152929 2 F s + + Vector 10 Occ=2.000000D+00 E=-1.395408D+00 + MO Center= -4.1D-01, 7.0D-01, 6.1D-02, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.378443 3 H s 3 0.326071 1 C px + 15 -0.301749 2 F s 23 -0.263053 5 H s + 12 0.254177 2 F px 31 0.236005 6 Cl px + 16 0.173781 2 F px + + Vector 11 Occ=2.000000D+00 E=-1.144106D+00 + MO Center= -1.5D-01, 8.9D-01, -8.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.427122 2 F s 13 0.298870 2 F py + 5 -0.261823 1 C pz 17 0.234417 2 F py + 33 -0.219284 6 Cl pz 19 -0.205668 3 H s + 30 0.200202 6 Cl s 6 0.188324 1 C s + 4 -0.182431 1 C py 26 -0.167207 6 Cl s + + Vector 12 Occ=2.000000D+00 E=-1.060465D+00 + MO Center= -2.4D-01, 1.1D+00, 2.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.639708 1 C s 34 -0.492737 6 Cl s + 14 -0.430368 2 F pz 18 -0.394667 2 F pz + 15 -0.208398 2 F s 2 0.202107 1 C s + + Vector 13 Occ=2.000000D+00 E=-8.111096D-01 + MO Center= -2.6D-01, 9.1D-01, 1.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.409573 2 F px 12 0.381356 2 F px + 31 -0.268547 6 Cl px 17 0.262994 2 F py + 34 0.257958 6 Cl s 6 -0.256371 1 C s + 13 0.229334 2 F py 3 -0.214162 1 C px + 18 -0.195306 2 F pz 14 -0.182146 2 F pz + + Vector 14 Occ=2.000000D+00 E=-7.552607D-01 + MO Center= 1.4D-01, 3.7D-02, 3.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.873552 6 Cl s 6 -0.438370 1 C s + 30 0.370076 6 Cl s 33 0.306649 6 Cl pz + 31 0.255998 6 Cl px 4 0.245467 1 C py + 26 -0.227818 6 Cl s 16 -0.210202 2 F px + 12 -0.200580 2 F px 29 -0.166366 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-6.191327D-01 + MO Center= -2.2D-01, 6.6D-01, -1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.423537 6 Cl py 17 0.410334 2 F py + 5 0.364108 1 C pz 13 0.347805 2 F py + 34 -0.253342 6 Cl s 28 -0.218257 6 Cl py + 16 -0.210702 2 F px 12 -0.187289 2 F px + 4 -0.184025 1 C py 3 0.181601 1 C px + + Vector 16 Occ=2.000000D+00 E=-4.304722D-01 + MO Center= -4.5D-02, 1.9D-01, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.439628 6 Cl pz 32 0.345320 6 Cl py + 37 0.344393 6 Cl pz 15 -0.333078 2 F s + 36 0.331307 6 Cl py 6 0.289825 1 C s + 22 0.283138 4 H s 5 -0.260398 1 C pz + 29 -0.195925 6 Cl pz + + Vector 17 Occ=2.000000D+00 E=-2.566954D-01 + MO Center= -3.4D-02, 8.1D-02, 5.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.820450 6 Cl px 7 -0.621537 1 C px + 20 0.538804 3 H s 31 0.473973 6 Cl px + 3 -0.436284 1 C px 34 -0.240702 6 Cl s + 8 -0.222456 1 C py 37 -0.215670 6 Cl pz + 27 -0.187094 6 Cl px 16 0.184417 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.919607D-02 + MO Center= 3.8D-01, 3.5D-01, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.834450 4 H s 6 -1.340550 1 C s + 9 1.049022 1 C pz 37 -0.477403 6 Cl pz + 8 0.328226 1 C py 24 0.300186 5 H s + 5 0.277471 1 C pz 15 -0.213539 2 F s + 23 0.201581 5 H s 20 -0.191723 3 H s + + Vector 19 Occ=0.000000D+00 E= 2.626856D-01 + MO Center= -9.4D-01, 3.8D-01, 7.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.958685 5 H s 22 -1.312580 4 H s + 7 1.112841 1 C px 6 -0.917015 1 C s + 9 -0.897963 1 C pz 34 -0.847218 6 Cl s + 20 0.652322 3 H s 36 -0.411681 6 Cl py + 37 -0.384260 6 Cl pz 15 -0.317298 2 F s + + Vector 20 Occ=0.000000D+00 E= 4.079509D-01 + MO Center= 8.8D-02, -1.6D-01, 1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 7.403118 1 C s 34 -5.767039 6 Cl s + 20 -2.509409 3 H s 36 -2.225021 6 Cl py + 37 1.853954 6 Cl pz 35 1.558423 6 Cl px + 9 1.450539 1 C pz 7 1.412580 1 C px + 24 1.132885 5 H s 8 -1.047763 1 C py + + Vector 21 Occ=0.000000D+00 E= 4.216102D-01 + MO Center= -1.4D-01, 2.1D-01, -1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.984188 3 H s 34 -3.324491 6 Cl s + 36 -2.368635 6 Cl py 7 -0.950212 1 C px + 15 -0.849739 2 F s 22 0.450504 4 H s + 19 0.365466 3 H s 35 0.359249 6 Cl px + 6 0.346084 1 C s 18 0.339815 2 F pz + + Vector 22 Occ=0.000000D+00 E= 5.024896D-01 + MO Center= -5.3D-02, 3.6D-01, 2.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 5.110392 3 H s 34 -4.490365 6 Cl s + 8 -2.247651 1 C py 36 -1.703267 6 Cl py + 6 -1.547878 1 C s 24 1.521706 5 H s + 37 1.484959 6 Cl pz 9 -1.410950 1 C pz + 35 0.738025 6 Cl px 18 -0.516375 2 F pz + + Vector 23 Occ=0.000000D+00 E= 5.209840D-01 + MO Center= 5.6D-02, 8.3D-01, -1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.474919 3 H s 34 -2.812130 6 Cl s + 6 1.157987 1 C s 36 -1.134868 6 Cl py + 15 -0.796486 2 F s 7 0.620166 1 C px + 24 -0.578755 5 H s 8 -0.512477 1 C py + 22 -0.495743 4 H s 9 0.382274 1 C pz + + Vector 24 Occ=0.000000D+00 E= 6.780267D-01 + MO Center= -3.9D-01, 6.2D-01, -5.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.498747 6 Cl s 6 -3.789160 1 C s + 8 2.318938 1 C py 20 -2.024737 3 H s + 36 1.752798 6 Cl py 9 -1.119827 1 C pz + 30 0.745711 6 Cl s 33 -0.644480 6 Cl pz + 24 0.548048 5 H s 7 -0.441036 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.294826D-01 + MO Center= 5.2D-01, -6.6D-02, -1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.763621 6 Cl s 6 -2.206925 1 C s + 20 -1.708438 3 H s 22 -1.435029 4 H s + 9 -1.307318 1 C pz 36 1.296664 6 Cl py + 31 -1.162372 6 Cl px 24 1.156570 5 H s + 35 1.157480 6 Cl px 37 -1.066514 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.730353D-01 + MO Center= -3.0D-01, -1.1D-01, 7.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 8.498509 6 Cl s 20 -4.225566 3 H s + 8 2.400538 1 C py 6 -2.320829 1 C s + 36 1.915061 6 Cl py 35 -1.500480 6 Cl px + 24 -1.321037 5 H s 30 -1.289286 6 Cl s + 37 -0.986207 6 Cl pz 32 0.865462 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.605114D-01 + MO Center= -1.3D-01, 4.6D-01, 1.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.839735 6 Cl s 24 2.687287 5 H s + 20 2.587814 3 H s 6 -1.945127 1 C s + 9 -1.791118 1 C pz 36 -1.552464 6 Cl py + 7 1.252117 1 C px 30 1.253063 6 Cl s + 22 -1.196133 4 H s 15 0.837438 2 F s + + Vector 28 Occ=0.000000D+00 E= 1.016338D+00 + MO Center= -3.1D-01, 6.1D-01, -6.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 4.273600 1 C pz 24 -2.725381 5 H s + 22 2.683486 4 H s 6 2.363762 1 C s + 7 -2.224633 1 C px 15 -0.950292 2 F s + 20 -0.864942 3 H s 5 -0.773412 1 C pz + 30 -0.596240 6 Cl s 36 -0.505418 6 Cl py + + + center of mass + -------------- + x = -0.22226098 y = 0.87072547 z = 0.12189136 + + moments of inertia (a.u.) + ------------------ + 114.478584142375 23.974497945403 2.211286638384 + 23.974497945403 29.512551903513 -12.037452141693 + 2.211286638384 -12.037452141693 104.959404443670 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 5.41 2.00 0.58 2.94 0.35 -0.47 + 2 F 9 9.03 1.99 0.46 2.69 1.55 2.34 + 3 H 1 0.92 0.89 0.03 + 4 H 1 2.38 0.40 1.98 + 5 H 1 0.85 0.67 0.18 + 6 Cl 17 17.41 2.00 1.96 5.92 1.14 3.22 1.31 1.84 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.021611 0.000000 -7.895384 + 1 0 1 0 0.140685 0.000000 30.448827 + 1 0 0 1 3.288278 0.000000 2.964350 + + 2 2 0 0 -21.713833 0.000000 8.103772 + 2 1 1 0 -0.864691 0.000000 -18.164946 + 2 1 0 1 3.758148 0.000000 -2.745985 + 2 0 2 0 -20.096223 0.000000 72.207404 + 2 0 1 1 3.168139 0.000000 8.106075 + 2 0 0 2 -29.195576 0.000000 12.510846 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.513612 1.128907 -0.727074 2.626030 -2.879982 3.940779 + 2 F -0.595818 2.586178 0.647951 0.425307 -2.115080 -0.841581 + 3 H 0.149275 1.540990 0.184661 -1.144653 -0.612102 -0.659665 + 4 H 0.565625 0.943595 -2.195415 -0.219268 -0.143411 0.310957 + 5 H -1.687499 0.785152 0.344151 0.592294 0.083181 -0.048813 + 6 Cl 0.089485 -0.168820 0.185990 -2.279711 5.667394 -2.701677 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 4 energy= -590.748530 + string: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59405473 0.95551659 -0.82262727 2.000 + 2 -0.20268797 2.74903038 0.90657312 1.720 + 3 -0.33984001 1.81630821 -0.15948836 1.300 + 4 0.56532251 0.94457329 -2.19655925 1.300 + 5 -1.68753353 0.78486710 0.34407133 1.300 + 6 0.10267743 -0.13963118 0.28358270 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 19, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 7, 0 ) 0 + 6 ( 20, 0 ) 0 + number of -cosmo- surface points = 75 + molecular surface = 70.051 angstrom**2 + molecular volume = 44.205 angstrom**3 + G(cav/disp) = 1.210 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 178.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 178.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -588.3181918683 8.32D+00 2.07D+00 178.2 + 2 -590.7850140380 2.56D+00 6.29D-01 178.3 + 3 -591.0397714146 1.44D+00 3.99D-01 178.4 + 4 -591.1777784676 1.13D+00 3.04D-01 178.5 + 5 -591.2370778143 4.88D-01 1.79D-01 178.6 + 6 -591.2958761690 9.04D-01 2.48D-01 178.8 + 7 -591.3361263926 5.41D-01 1.34D-01 178.9 + 8 -591.3618700321 2.26D-01 5.56D-02 179.0 + 9 -591.3654006243 1.36D-02 8.26D-03 179.2 + 10 -591.3655066394 2.81D-03 9.54D-04 179.4 + 11 -591.3655081656 4.52D-04 1.57D-04 179.6 + 12 -591.3655082028 7.28D-05 2.49D-05 179.9 + 13 -591.3655082055 1.17D-05 3.96D-06 180.2 + 14 -591.3655082060 1.90D-06 6.38D-07 180.3 + 15 -591.3655082211 3.04D-07 9.65D-08 180.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -591.3655082211 + (electrostatic) solvation energy = 591.3655082211 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -591.365508221103 + One-electron energy = -1192.595747902492 + Two-electron energy = 411.758455484276 + Nuclear repulsion energy = 181.685759092226 + COSMO energy = 7.786025104887 + + Time for solution = 2.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0978 + 2 -25.9338 + 3 -11.2109 + 4 -10.6074 + 5 -8.0854 + 6 -8.0360 + 7 -8.0329 + 8 -2.0118 + 9 -1.4158 + 10 -1.0709 + 11 -0.9821 + 12 -0.7952 + 13 -0.6058 + 14 -0.5496 + 15 -0.4676 + 16 -0.3643 + 17 -0.2106 + 18 -0.0614 + 19 0.3110 + 20 0.3565 + 21 0.4808 + 22 0.5612 + 23 0.6596 + 24 0.7373 + 25 0.8313 + 26 0.8892 + 27 0.9256 + 28 1.1363 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.415788D+00 + MO Center= -2.2D-01, 5.6D-01, 3.6D-02, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.510361 2 F s 26 0.353427 6 Cl s + 30 -0.352039 6 Cl s 6 -0.326448 1 C s + 4 0.204281 1 C py 2 -0.179456 1 C s + 20 0.174092 3 H s 10 -0.157442 2 F s + 1 0.155277 1 C s 5 -0.152691 1 C pz + + Vector 10 Occ=2.000000D+00 E=-1.070902D+00 + MO Center= -1.3D-01, 4.1D-01, -2.5D-01, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.373755 1 C px 6 0.360125 1 C s + 31 0.290406 6 Cl px 23 -0.263671 5 H s + 33 -0.184577 6 Cl pz 5 -0.164928 1 C pz + 27 -0.150345 6 Cl px + + Vector 11 Occ=2.000000D+00 E=-9.820640D-01 + MO Center= -1.2D-01, 9.9D-01, 2.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.561037 2 F s 6 -0.423199 1 C s + 34 0.340347 6 Cl s 19 -0.299961 3 H s + 4 -0.264490 1 C py 20 0.256373 3 H s + 30 0.213383 6 Cl s 14 0.199590 2 F pz + 5 -0.166899 1 C pz 26 -0.158660 6 Cl s + + Vector 12 Occ=2.000000D+00 E=-7.952125D-01 + MO Center= -7.1D-02, 6.5D-01, 1.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.671529 6 Cl s 6 -0.499983 1 C s + 30 0.259026 6 Cl s 33 0.260278 6 Cl pz + 17 -0.214375 2 F py 13 -0.178097 2 F py + 20 -0.178416 3 H s 26 -0.172206 6 Cl s + 32 0.165397 6 Cl py 36 0.158592 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-6.057971D-01 + MO Center= 6.7D-02, 1.3D-01, 3.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.699444 6 Cl s 32 -0.354090 6 Cl py + 6 -0.319168 1 C s 18 -0.271195 2 F pz + 14 -0.254098 2 F pz 30 0.233489 6 Cl s + 33 0.190269 6 Cl pz 28 0.189068 6 Cl py + 4 0.171015 1 C py 36 -0.162443 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-5.496074D-01 + MO Center= -7.6D-02, 1.3D+00, 3.2D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.497606 2 F px 12 0.399369 2 F px + 18 -0.234514 2 F pz 17 0.227740 2 F py + 20 0.218295 3 H s 14 -0.203845 2 F pz + 24 -0.194457 5 H s 13 0.173319 2 F py + 31 -0.163330 6 Cl px 5 0.153391 1 C pz + + Vector 15 Occ=2.000000D+00 E=-4.676047D-01 + MO Center= -2.2D-01, 7.6D-01, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.329285 1 C pz 16 -0.294822 2 F px + 33 -0.256160 6 Cl pz 22 -0.253866 4 H s + 12 -0.241092 2 F px 3 0.196806 1 C px + 4 -0.194465 1 C py 21 -0.187204 4 H s + 6 -0.184951 1 C s 9 0.169426 1 C pz + + Vector 16 Occ=2.000000D+00 E=-3.643452D-01 + MO Center= -8.9D-02, 7.3D-01, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.524750 2 F py 13 0.391526 2 F py + 15 -0.323244 2 F s 32 0.320570 6 Cl py + 6 0.302157 1 C s 34 -0.293343 6 Cl s + 33 0.275199 6 Cl pz 37 0.264286 6 Cl pz + 24 0.252962 5 H s 4 0.196800 1 C py + + Vector 17 Occ=2.000000D+00 E=-2.106022D-01 + MO Center= -6.5D-02, 7.2D-02, 4.4D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.825989 6 Cl px 7 -0.576242 1 C px + 31 0.463792 6 Cl px 37 -0.396956 6 Cl pz + 3 -0.350191 1 C px 24 0.220875 5 H s + 33 -0.212234 6 Cl pz 27 -0.189952 6 Cl px + 23 0.159600 5 H s + + Vector 18 Occ=2.000000D+00 E=-6.140877D-02 + MO Center= -8.0D-02, 4.8D-01, 7.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.807140 6 Cl py 6 -0.677299 1 C s + 8 -0.571385 1 C py 18 -0.519840 2 F pz + 4 -0.448269 1 C py 9 -0.429107 1 C pz + 34 0.360334 6 Cl s 7 -0.346682 1 C px + 14 -0.320572 2 F pz 37 0.308976 6 Cl pz + + Vector 19 Occ=0.000000D+00 E= 3.110117D-01 + MO Center= 3.6D-01, 3.9D-01, -1.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.189852 1 C s 22 -1.858776 4 H s + 9 -0.865507 1 C pz 34 -0.713866 6 Cl s + 37 0.672416 6 Cl pz 20 0.406358 3 H s + 7 0.341555 1 C px 24 -0.316616 5 H s + 8 -0.286315 1 C py 36 -0.157885 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 3.565033D-01 + MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.168264 5 H s 22 -1.544834 4 H s + 6 -1.531039 1 C s 7 1.305389 1 C px + 9 -1.278135 1 C pz 34 0.553257 6 Cl s + 20 -0.512690 3 H s 37 -0.488534 6 Cl pz + 8 0.364653 1 C py 36 0.313073 6 Cl py + + Vector 21 Occ=0.000000D+00 E= 4.807850D-01 + MO Center= 1.1D-01, -2.9D-01, 2.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 7.606563 6 Cl s 6 -6.908368 1 C s + 36 2.544633 6 Cl py 37 -2.549121 6 Cl pz + 35 -1.990455 6 Cl px 24 -1.736279 5 H s + 8 1.506753 1 C py 7 -1.483053 1 C px + 9 -1.354345 1 C pz 20 0.486808 3 H s + + Vector 22 Occ=0.000000D+00 E= 5.611990D-01 + MO Center= -2.9D-01, 3.9D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 6.029767 3 H s 6 -4.444555 1 C s + 34 -1.879740 6 Cl s 9 -1.723258 1 C pz + 8 -1.651904 1 C py 36 -1.273989 6 Cl py + 24 1.014741 5 H s 37 0.802493 6 Cl pz + 7 -0.627630 1 C px 35 0.588258 6 Cl px + + Vector 23 Occ=0.000000D+00 E= 6.596064D-01 + MO Center= -1.8D-01, 8.7D-01, -3.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.454046 3 H s 6 -1.593110 1 C s + 15 -1.038085 2 F s 34 -0.648314 6 Cl s + 24 -0.444934 5 H s 32 -0.436930 6 Cl py + 31 -0.343885 6 Cl px 33 -0.334067 6 Cl pz + 4 -0.241993 1 C py 19 -0.188183 3 H s + + Vector 24 Occ=0.000000D+00 E= 7.372546D-01 + MO Center= -2.2D-01, 6.7D-01, -5.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 5.424541 3 H s 8 -2.937465 1 C py + 34 -2.122389 6 Cl s 30 -1.159018 6 Cl s + 15 -0.957977 2 F s 6 -0.792647 1 C s + 22 -0.711310 4 H s 24 -0.607352 5 H s + 37 0.566826 6 Cl pz 7 0.545980 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.312618D-01 + MO Center= 1.1D-01, -1.6D-02, 1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.589310 6 Cl py 34 1.507888 6 Cl s + 20 -1.119442 3 H s 22 1.046207 4 H s + 37 0.798770 6 Cl pz 33 -0.746141 6 Cl pz + 6 -0.721963 1 C s 32 -0.716893 6 Cl py + 24 -0.598255 5 H s 7 -0.576282 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.892354D-01 + MO Center= 4.3D-01, 2.3D-01, -1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 6.173171 6 Cl s 20 -4.179205 3 H s + 6 -2.475637 1 C s 8 2.245736 1 C py + 9 -1.901123 1 C pz 36 1.839025 6 Cl py + 37 -1.497566 6 Cl pz 22 -1.445089 4 H s + 24 1.220898 5 H s 31 -1.136404 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.255879D-01 + MO Center= -4.4D-01, -9.4D-02, 2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 6.782365 6 Cl s 20 -4.682006 3 H s + 8 2.830016 1 C py 24 -2.097321 5 H s + 35 -1.867446 6 Cl px 30 -1.465403 6 Cl s + 36 1.123512 6 Cl py 37 -0.850397 6 Cl pz + 33 -0.594052 6 Cl pz 32 0.542579 6 Cl py + + Vector 28 Occ=0.000000D+00 E= 1.136263D+00 + MO Center= -4.3D-01, 5.3D-01, -6.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 4.158565 1 C pz 24 -3.305398 5 H s + 7 -2.857070 1 C px 22 2.812110 4 H s + 6 2.438597 1 C s 30 -0.898261 6 Cl s + 20 -0.878665 3 H s 3 0.723315 1 C px + 15 -0.593659 2 F s 5 -0.519654 1 C pz + + + center of mass + -------------- + x = -0.12845761 y = 0.90423938 z = 0.22091016 + + moments of inertia (a.u.) + ------------------ + 131.834464050723 11.303772560440 -3.567209398533 + 11.303772560440 35.741871069375 -20.638568829817 + -3.567209398533 -20.638568829817 111.200742508367 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.54 2.00 0.49 3.08 0.53 0.43 + 2 F 9 9.47 1.99 0.44 2.66 1.47 2.91 + 3 H 1 0.84 0.82 0.02 + 4 H 1 0.83 0.48 0.34 + 5 H 1 0.95 0.64 0.31 + 6 Cl 17 17.37 2.00 1.97 5.92 1.10 3.19 1.20 2.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.092391 0.000000 -5.105055 + 1 0 1 0 -0.689164 0.000000 31.646392 + 1 0 0 1 -0.575315 0.000000 6.032324 + + 2 2 0 0 -19.391389 0.000000 5.949223 + 2 1 1 0 0.890179 0.000000 -10.072017 + 2 1 0 1 -1.742012 0.000000 0.005153 + 2 0 2 0 -24.911367 0.000000 78.631241 + 2 0 1 1 -0.595938 0.000000 14.945980 + 2 0 0 2 -20.425346 0.000000 17.792987 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.594055 0.955517 -0.822627 2.381925 -1.242861 4.729979 + 2 F -0.202688 2.749030 0.906573 -0.191548 -1.617353 -1.237981 + 3 H -0.339840 1.816308 -0.159488 -0.273881 -1.237043 -0.308833 + 4 H 0.565323 0.944573 -2.196559 0.034838 -0.114605 0.183640 + 5 H -1.687534 0.784867 0.344071 0.610041 -0.146630 -0.007940 + 6 Cl 0.102677 -0.139631 0.283583 -2.561375 4.358492 -3.358865 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 5 energy= -591.365508 + string: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53969673 0.79568896 -0.75156891 2.000 + 2 0.38723435 3.67728413 1.48662286 1.720 + 3 -0.53050308 2.13230071 -0.19445761 1.300 + 4 0.56541936 0.94529934 -2.19781188 1.300 + 5 -1.80728274 0.78907997 0.28948115 1.300 + 6 0.43014704 -0.53001651 0.66617924 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 1, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 9, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 86 + molecular surface = 81.166 angstrom**2 + molecular volume = 50.537 angstrom**3 + G(cav/disp) = 1.266 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 180.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 180.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -593.5583481516 4.92D+00 1.11D+00 180.7 + 2 -594.3959799924 1.90D+00 5.76D-01 180.8 + 3 -594.4943802925 8.70D-01 3.37D-01 180.9 + 4 -594.5116971747 2.41D-01 5.28D-02 181.0 + 5 -594.5138365687 1.32D-02 5.49D-03 181.1 + 6 -594.5138708973 9.06D-04 2.71D-04 181.3 + 7 -594.5138710576 1.21D-04 4.13D-05 181.5 + 8 -594.5138710601 1.79D-05 6.52D-06 181.7 + 9 -594.5138710596 2.76D-06 1.05D-06 181.9 + 10 -594.5138710534 4.30D-07 1.66D-07 182.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -594.5138710534 + (electrostatic) solvation energy = 594.5138710534 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -594.513871053436 + One-electron energy = -1108.008817582692 + Two-electron energy = 371.297485809480 + Nuclear repulsion energy = 134.802221252137 + COSMO energy = 7.395239467640 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0412 + 2 -25.8307 + 3 -11.0682 + 4 -10.4810 + 5 -7.9501 + 6 -7.9323 + 7 -7.9304 + 8 -1.4704 + 9 -1.2836 + 10 -0.9131 + 11 -0.8225 + 12 -0.6926 + 13 -0.5767 + 14 -0.4106 + 15 -0.3794 + 16 -0.3596 + 17 -0.3328 + 18 -0.2317 + 19 0.3046 + 20 0.3623 + 21 0.4348 + 22 0.5841 + 23 0.6919 + 24 0.7830 + 25 0.8359 + 26 0.8780 + 27 0.9243 + 28 1.2846 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.470390D+00 + MO Center= -1.0D-01, 2.8D-01, 6.9D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.402124 6 Cl s 6 0.347887 1 C s + 26 -0.324570 6 Cl s 2 0.190915 1 C s + 1 -0.186459 1 C s 5 0.174672 1 C pz + 15 0.168668 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.283573D+00 + MO Center= 1.7D-01, 1.7D+00, 6.9D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.773475 2 F s 10 -0.240393 2 F s + 11 0.219577 2 F s 30 -0.157045 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.130777D-01 + MO Center= -1.7D-01, 3.7D-01, -7.5D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.415916 6 Cl s 6 -0.361581 1 C s + 30 0.329407 6 Cl s 26 -0.253022 6 Cl s + 4 -0.242583 1 C py 19 -0.194315 3 H s + 23 -0.194888 5 H s 3 0.182230 1 C px + 15 0.177108 2 F s 9 -0.162919 1 C pz + + Vector 11 Occ=2.000000D+00 E=-8.224586D-01 + MO Center= -3.1D-02, 3.6D-01, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.382263 1 C s 34 -0.295161 6 Cl s + 3 0.252799 1 C px 7 0.242890 1 C px + 31 0.206340 6 Cl px 21 0.193495 4 H s + 5 -0.178162 1 C pz 33 -0.152787 6 Cl pz + + Vector 12 Occ=2.000000D+00 E=-6.925900D-01 + MO Center= 1.0D-01, 1.6D-01, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.463911 6 Cl s 33 0.298315 6 Cl pz + 4 0.278969 1 C py 8 0.246483 1 C py + 31 0.247207 6 Cl px 30 0.182017 6 Cl s + 6 -0.178265 1 C s 26 -0.162676 6 Cl s + + Vector 13 Occ=2.000000D+00 E=-5.767314D-01 + MO Center= -4.1D-02, -7.4D-02, -3.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.433026 6 Cl s 32 0.429200 6 Cl py + 5 0.280199 1 C pz 9 0.213328 1 C pz + 28 -0.210326 6 Cl py 3 0.205369 1 C px + 33 -0.198938 6 Cl pz 36 0.185485 6 Cl py + 4 -0.154932 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.105999D-01 + MO Center= 1.6D-01, 1.3D+00, 5.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.413965 2 F pz 20 -0.353854 3 H s + 14 0.350409 2 F pz 36 0.258677 6 Cl py + 33 0.231423 6 Cl pz 16 0.219398 2 F px + 37 0.191796 6 Cl pz 12 0.186563 2 F px + 32 0.151797 6 Cl py 6 0.150253 1 C s + + Vector 15 Occ=2.000000D+00 E=-3.793559D-01 + MO Center= 2.0D-01, 1.9D+00, 7.8D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.553298 2 F px 12 0.439049 2 F px + 18 -0.296911 2 F pz 14 -0.231562 2 F pz + 6 0.159058 1 C s + + Vector 16 Occ=2.000000D+00 E=-3.595974D-01 + MO Center= 1.9D-01, 1.7D+00, 7.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.592109 2 F py 13 0.467684 2 F py + 35 0.201650 6 Cl px 31 0.165422 6 Cl px + 34 -0.157481 6 Cl s 32 0.150751 6 Cl py + + Vector 17 Occ=2.000000D+00 E=-3.327681D-01 + MO Center= 1.7D-01, 1.3D-01, 2.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.488045 6 Cl px 31 0.417464 6 Cl px + 37 -0.369992 6 Cl pz 33 -0.313950 6 Cl pz + 7 -0.265640 1 C px 3 -0.190164 1 C px + 27 -0.185182 6 Cl px 9 0.161406 1 C pz + 18 0.151893 2 F pz + + Vector 18 Occ=2.000000D+00 E=-2.316995D-01 + MO Center= -9.9D-03, 4.3D-01, 1.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.453310 1 C py 36 -0.423515 6 Cl py + 6 0.379118 1 C s 35 -0.366465 6 Cl px + 24 -0.321038 5 H s 18 0.297410 2 F pz + 32 -0.292960 6 Cl py 4 0.263577 1 C py + 9 0.241277 1 C pz 31 -0.239510 6 Cl px + + Vector 19 Occ=0.000000D+00 E= 3.046177D-01 + MO Center= -1.4D-01, 3.5D-01, -5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.137815 1 C s 22 -1.381918 4 H s + 24 -1.249048 5 H s 37 0.510316 6 Cl pz + 9 -0.475343 1 C pz 34 -0.412861 6 Cl s + 20 0.389703 3 H s 8 -0.340394 1 C py + 30 0.179816 6 Cl s 7 -0.156438 1 C px + + Vector 20 Occ=0.000000D+00 E= 3.622902D-01 + MO Center= -5.6D-01, 4.0D-01, -2.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.801673 5 H s 22 -2.226573 4 H s + 9 -1.833597 1 C pz 7 1.646185 1 C px + 6 -0.941154 1 C s 34 0.333323 6 Cl s + 35 -0.333136 6 Cl px 8 0.176964 1 C py + 3 0.174385 1 C px 36 0.162792 6 Cl py + + Vector 21 Occ=0.000000D+00 E= 4.347672D-01 + MO Center= 2.0D-01, -2.7D-01, 3.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.153836 1 C s 34 -3.973624 6 Cl s + 37 1.835589 6 Cl pz 36 -1.776196 6 Cl py + 7 1.279494 1 C px 35 1.266382 6 Cl px + 9 1.210932 1 C pz 24 0.886330 5 H s + 20 -0.821650 3 H s 8 -0.808990 1 C py + + Vector 22 Occ=0.000000D+00 E= 5.841388D-01 + MO Center= -2.4D-01, 1.0D+00, -2.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.871345 3 H s 6 -2.242533 1 C s + 8 -1.625637 1 C py 34 -1.246963 6 Cl s + 37 0.990464 6 Cl pz 35 0.628877 6 Cl px + 15 -0.609787 2 F s 9 -0.605472 1 C pz + 36 -0.528200 6 Cl py 22 0.453205 4 H s + + Vector 23 Occ=0.000000D+00 E= 6.918650D-01 + MO Center= -2.8D-01, 2.1D-01, -4.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -2.286724 3 H s 8 2.186679 1 C py + 30 1.274963 6 Cl s 24 0.566409 5 H s + 6 0.492845 1 C s 7 -0.428759 1 C px + 15 0.336033 2 F s 37 -0.306264 6 Cl pz + 19 -0.289971 3 H s 26 -0.256571 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 7.830162D-01 + MO Center= -8.3D-02, -4.0D-01, 8.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.855661 6 Cl s 20 -1.684115 3 H s + 8 1.226020 1 C py 32 0.945786 6 Cl py + 36 -0.644060 6 Cl py 7 -0.626690 1 C px + 30 -0.601238 6 Cl s 37 -0.510582 6 Cl pz + 35 -0.505715 6 Cl px 15 0.400492 2 F s + + Vector 25 Occ=0.000000D+00 E= 8.359279D-01 + MO Center= 4.8D-01, -2.7D-01, 7.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.020648 6 Cl px 35 -0.998957 6 Cl px + 37 0.955853 6 Cl pz 34 -0.924995 6 Cl s + 22 0.832232 4 H s 8 -0.680773 1 C py + 24 -0.557200 5 H s 33 -0.477146 6 Cl pz + 30 0.344004 6 Cl s 20 0.306920 3 H s + + Vector 26 Occ=0.000000D+00 E= 8.779548D-01 + MO Center= 2.2D-01, 2.3D-01, 5.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.316604 6 Cl s 20 -2.191603 3 H s + 8 1.580154 1 C py 36 1.227218 6 Cl py + 30 -0.937019 6 Cl s 33 -0.895882 6 Cl pz + 9 -0.798656 1 C pz 6 -0.623370 1 C s + 7 -0.436751 1 C px 31 -0.422687 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.243041D-01 + MO Center= -4.1D-01, 2.8D-01, -3.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.401110 6 Cl s 24 -1.037557 5 H s + 8 0.984331 1 C py 35 -0.877143 6 Cl px + 20 0.758905 3 H s 30 -0.574903 6 Cl s + 22 -0.568093 4 H s 19 -0.465460 3 H s + 7 0.453979 1 C px 3 -0.418321 1 C px + + Vector 28 Occ=0.000000D+00 E= 1.284568D+00 + MO Center= -1.7D-01, 4.5D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.416840 1 C pz 22 2.627193 4 H s + 7 -2.285033 1 C px 24 -2.151249 5 H s + 6 1.191589 1 C s 5 -0.958668 1 C pz + 34 -0.673028 6 Cl s 20 -0.553101 3 H s + 23 -0.493825 5 H s 3 0.361744 1 C px + + + center of mass + -------------- + x = 0.20489688 y = 0.93887477 z = 0.58559912 + + moments of inertia (a.u.) + ------------------ + 265.237803198055 1.382917018970 -15.871037447587 + 1.382917018970 59.432132035501 -44.123102771303 + -15.871037447587 -44.123102771303 233.436669159461 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.05 1.99 0.46 2.46 0.75 1.39 + 2 F 9 9.81 1.98 0.42 2.50 1.56 3.35 + 3 H 1 0.65 0.56 0.09 + 4 H 1 0.69 0.49 0.21 + 5 H 1 0.79 0.55 0.24 + 6 Cl 17 17.01 2.00 1.96 5.91 1.12 3.27 0.96 1.79 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.564406 0.000000 5.787062 + 1 0 1 0 -2.167796 0.000000 32.726090 + 1 0 0 1 -1.401192 0.000000 18.092451 + + 2 2 0 0 -19.356493 0.000000 10.110043 + 2 1 1 0 -0.885268 0.000000 4.340615 + 2 1 0 1 -2.159500 0.000000 10.823495 + 2 0 2 0 -30.354470 0.000000 136.339035 + 2 0 1 1 -4.027614 0.000000 37.346251 + 2 0 0 2 -21.556360 0.000000 35.776064 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.539697 0.795689 -0.751569 0.593467 -0.439818 1.252288 + 2 F 0.387234 3.677284 1.486623 -0.033498 -0.129131 -0.098109 + 3 H -0.530503 2.132301 -0.194458 -0.029944 -0.562354 -0.118127 + 4 H 0.565419 0.945299 -2.197812 0.020272 -0.039410 0.149565 + 5 H -1.807283 0.789080 0.289481 0.387729 -0.060244 -0.013638 + 6 Cl 0.430147 -0.530017 0.666179 -0.938027 1.230957 -1.171978 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 6 energy= -594.513871 + string: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53564675 0.77390725 -0.74821190 2.000 + 2 0.46068225 4.81797532 1.85553818 1.720 + 3 -0.35537255 2.30305214 0.02389456 1.300 + 4 0.51505140 0.97891643 -2.32131493 1.300 + 5 -2.17884625 0.80362606 -0.11467404 1.300 + 6 0.70135069 -1.05405416 1.02538691 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 27, 0 ) 0 + 3 ( 3, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 12, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 92.370 angstrom**2 + molecular volume = 57.289 angstrom**3 + G(cav/disp) = 1.322 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 182.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 182.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0075392619 3.61D+00 1.07D+00 182.2 + 2 -595.3914558546 1.68D+00 5.93D-01 182.3 + 3 -595.4411746573 6.71D-01 2.72D-01 182.4 + 4 -595.4456909807 1.92D-01 6.82D-02 182.5 + 5 -595.4462402616 7.04D-03 2.63D-03 182.6 + 6 -595.4462472106 4.98D-04 2.80D-04 182.7 + 7 -595.4462472547 6.98D-05 4.02D-05 183.0 + 8 -595.4462472567 9.92D-06 5.69D-06 183.1 + 9 -595.4462472578 1.42D-06 8.02D-07 183.3 + 10 -595.4462472593 2.12D-07 1.12D-07 183.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.4462472593 + (electrostatic) solvation energy = 595.4462472593 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.446247259346 + One-electron energy = -1047.495477961642 + Two-electron energy = 341.454995857793 + Nuclear repulsion energy = 103.707910181991 + COSMO energy = 6.886324662511 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0622 + 2 -25.8057 + 3 -11.1090 + 4 -10.4696 + 5 -7.9349 + 6 -7.9283 + 7 -7.9278 + 8 -1.2452 + 9 -1.2268 + 10 -0.9038 + 11 -0.7040 + 12 -0.6121 + 13 -0.5557 + 14 -0.4173 + 15 -0.3919 + 16 -0.3440 + 17 -0.3424 + 18 -0.3121 + 19 0.3110 + 20 0.3529 + 21 0.3744 + 22 0.5267 + 23 0.7520 + 24 0.7765 + 25 0.8241 + 26 0.8267 + 27 0.9117 + 28 1.0971 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.245180D+00 + MO Center= 1.3D-01, 1.1D+00, 5.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.553318 2 F s 30 0.325113 6 Cl s + 6 0.301232 1 C s 26 -0.252003 6 Cl s + 10 -0.168797 2 F s 11 0.151988 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.226753D+00 + MO Center= 1.6D-01, 1.3D+00, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.605704 2 F s 6 -0.350368 1 C s + 30 -0.317913 6 Cl s 26 0.245441 6 Cl s + 10 -0.187532 2 F s 11 0.172497 2 F s + + Vector 10 Occ=2.000000D+00 E=-9.038195D-01 + MO Center= -9.9D-02, 1.8D-01, 4.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.533192 1 C s 34 -0.455438 6 Cl s + 30 -0.373916 6 Cl s 26 0.295913 6 Cl s + 19 0.158665 3 H s 1 -0.153464 1 C s + 23 0.151623 5 H s + + Vector 11 Occ=2.000000D+00 E=-7.040453D-01 + MO Center= -1.3D-01, 3.0D-01, -4.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.289641 1 C px 7 0.283402 1 C px + 9 -0.230838 1 C pz 5 -0.228736 1 C pz + 21 0.214565 4 H s 23 -0.173851 5 H s + 31 0.151613 6 Cl px 33 -0.150895 6 Cl pz + + Vector 12 Occ=2.000000D+00 E=-6.120652D-01 + MO Center= -2.9D-04, 2.0D-01, 8.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.318785 1 C py 8 0.274134 1 C py + 33 0.272866 6 Cl pz 31 0.224783 6 Cl px + 34 0.197262 6 Cl s 19 0.192535 3 H s + + Vector 13 Occ=2.000000D+00 E=-5.556500D-01 + MO Center= 6.4D-02, -2.4D-01, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.419862 6 Cl py 34 -0.340629 6 Cl s + 9 0.243268 1 C pz 5 0.241402 1 C pz + 36 0.212145 6 Cl py 33 -0.206485 6 Cl pz + 28 -0.195252 6 Cl py 3 0.183036 1 C px + + Vector 14 Occ=2.000000D+00 E=-4.172718D-01 + MO Center= 3.0D-01, -4.1D-01, 3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.430049 6 Cl px 35 0.407964 6 Cl px + 33 -0.375205 6 Cl pz 37 -0.350982 6 Cl pz + 27 -0.197128 6 Cl px 29 0.171976 6 Cl pz + 22 -0.153470 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.919363D-01 + MO Center= 1.8D-01, 3.5D-01, 4.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.330678 6 Cl py 36 0.330478 6 Cl py + 31 0.279307 6 Cl px 35 0.268619 6 Cl px + 20 -0.264809 3 H s 33 0.208680 6 Cl pz + 18 0.201179 2 F pz 37 0.191378 6 Cl pz + 14 0.168678 2 F pz 28 -0.151184 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.439608D-01 + MO Center= 2.4D-01, 2.5D+00, 9.8D-01, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.560611 2 F px 12 0.443925 2 F px + 18 -0.311910 2 F pz 14 -0.246235 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.423850D-01 + MO Center= 2.4D-01, 2.5D+00, 9.8D-01, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461459 2 F py 13 0.365595 2 F py + 18 -0.363857 2 F pz 14 -0.287793 2 F pz + 16 -0.257605 2 F px 12 -0.203862 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.121200D-01 + MO Center= 1.6D-01, 1.9D+00, 7.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.375072 2 F py 6 0.361305 1 C s + 18 0.348945 2 F pz 20 -0.322213 3 H s + 8 0.309296 1 C py 13 0.309333 2 F py + 14 0.285471 2 F pz 36 -0.205095 6 Cl py + 9 0.191223 1 C pz 4 0.184798 1 C py + + Vector 19 Occ=0.000000D+00 E= 3.110322D-01 + MO Center= -2.6D-01, 2.4D-01, -3.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.789244 1 C s 24 -1.264576 5 H s + 22 -1.165773 4 H s 34 -0.915541 6 Cl s + 37 0.633475 6 Cl pz 36 -0.491661 6 Cl py + 8 -0.418667 1 C py 35 0.383957 6 Cl px + 1 -0.162895 1 C s + + Vector 20 Occ=0.000000D+00 E= 3.529376D-01 + MO Center= 9.3D-02, 3.9D-02, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.521069 6 Cl s 9 1.451148 1 C pz + 22 1.118820 4 H s 36 -1.030523 6 Cl py + 6 0.955330 1 C s 37 0.855306 6 Cl pz + 8 -0.716093 1 C py 35 0.698699 6 Cl px + 7 0.471112 1 C px 20 -0.367495 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.744327D-01 + MO Center= -6.4D-01, 3.9D-01, -5.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.398310 5 H s 7 1.849545 1 C px + 22 -1.856500 4 H s 9 -1.081064 1 C pz + 37 0.400650 6 Cl pz 34 -0.260775 6 Cl s + 3 0.230046 1 C px 36 -0.202292 6 Cl py + 6 -0.187810 1 C s + + Vector 22 Occ=0.000000D+00 E= 5.266928D-01 + MO Center= -1.3D-01, 8.1D-01, -1.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.682024 3 H s 6 -1.653773 1 C s + 8 -1.573428 1 C py 30 -0.533239 6 Cl s + 9 -0.514632 1 C pz 15 -0.360598 2 F s + 7 -0.277879 1 C px 37 0.265006 6 Cl pz + 17 0.252773 2 F py 19 0.202995 3 H s + + Vector 23 Occ=0.000000D+00 E= 7.519993D-01 + MO Center= -1.1D-01, 9.1D-02, -9.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.668588 6 Cl s 30 -1.281230 6 Cl s + 37 -0.847268 6 Cl pz 36 0.715111 6 Cl py + 20 -0.660058 3 H s 35 -0.625988 6 Cl px + 33 0.499408 6 Cl pz 24 -0.379134 5 H s + 4 0.346255 1 C py 22 -0.347468 4 H s + + Vector 24 Occ=0.000000D+00 E= 7.764718D-01 + MO Center= 4.5D-01, -8.6D-01, 5.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.728440 6 Cl s 30 -1.236300 6 Cl s + 8 0.804273 1 C py 32 0.761219 6 Cl py + 20 -0.683876 3 H s 36 -0.485146 6 Cl py + 31 -0.343712 6 Cl px 7 -0.301857 1 C px + 33 -0.302051 6 Cl pz 6 0.267813 1 C s + + Vector 25 Occ=0.000000D+00 E= 8.241319D-01 + MO Center= 5.1D-01, -3.3D-01, 5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.892352 6 Cl py 32 -0.751800 6 Cl py + 31 -0.712718 6 Cl px 34 0.645069 6 Cl s + 35 0.596045 6 Cl px 33 -0.538827 6 Cl pz + 30 -0.444341 6 Cl s 20 -0.364036 3 H s + 37 0.363234 6 Cl pz 8 0.269088 1 C py + + Vector 26 Occ=0.000000D+00 E= 8.266686D-01 + MO Center= 2.5D-01, -5.5D-01, 6.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.978885 6 Cl px 33 0.873147 6 Cl pz + 37 -0.837961 6 Cl pz 31 -0.823722 6 Cl px + 34 -0.365425 6 Cl s 24 0.360286 5 H s + 29 -0.248267 6 Cl pz 27 0.231333 6 Cl px + 30 0.220824 6 Cl s 22 -0.191313 4 H s + + Vector 27 Occ=0.000000D+00 E= 9.117300D-01 + MO Center= -3.2D-01, 4.2D-01, -3.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.678367 1 C py 20 0.623680 3 H s + 7 0.498461 1 C px 4 -0.493472 1 C py + 19 -0.452947 3 H s 36 -0.449072 6 Cl py + 9 0.437771 1 C pz 5 -0.411475 1 C pz + 24 -0.376574 5 H s 22 -0.373223 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.097125D+00 + MO Center= -8.9D-02, 3.8D-01, -2.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.595156 1 C pz 34 -1.328670 6 Cl s + 8 -1.234516 1 C py 22 0.867541 4 H s + 7 -0.775249 1 C px 5 -0.729245 1 C pz + 36 -0.659241 6 Cl py 35 0.638438 6 Cl px + 20 0.634017 3 H s 4 0.500243 1 C py + + + center of mass + -------------- + x = 0.35968493 y = 0.98678789 z = 0.86532423 + + moments of inertia (a.u.) + ------------------ + 489.510644509334 15.226066602532 -23.762815131928 + 15.226066602532 83.611382250863 -63.862981696933 + -23.762815131928 -63.862981696933 447.758314099876 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.18 1.99 0.38 1.94 1.17 1.71 + 2 F 9 9.83 1.98 0.42 2.48 1.57 3.38 + 3 H 1 0.64 0.51 0.13 + 4 H 1 0.70 0.49 0.21 + 5 H 1 0.69 0.52 0.17 + 6 Cl 17 16.96 2.00 1.96 5.91 1.11 3.14 0.84 1.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.733548 0.000000 10.836054 + 1 0 1 0 -3.403800 0.000000 34.171895 + 1 0 0 1 -1.979888 0.000000 27.230055 + + 2 2 0 0 -19.255347 0.000000 17.132674 + 2 1 1 0 -1.802464 0.000000 2.856081 + 2 1 0 1 -1.948910 0.000000 21.369403 + 2 0 2 0 -39.759863 0.000000 238.305224 + 2 0 1 1 -7.447536 0.000000 56.301830 + 2 0 0 2 -22.609415 0.000000 57.622459 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.535647 0.773907 -0.748212 0.021213 -0.040700 0.186557 + 2 F 0.460682 4.817975 1.855538 -0.001562 -0.010678 -0.007478 + 3 H -0.355373 2.303052 0.023895 -0.055916 -0.197371 -0.076399 + 4 H 0.515051 0.978916 -2.321315 0.009512 0.001962 0.078785 + 5 H -2.178846 0.803626 -0.114674 0.192854 0.013302 0.023700 + 6 Cl 0.701351 -1.054054 1.025387 -0.166100 0.233485 -0.205166 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 7 energy= -595.446247 + string: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53328284 0.76507317 -0.74561578 2.000 + 2 0.64553128 5.90189301 2.35186739 1.720 + 3 -0.23593738 2.59732692 0.24090519 1.300 + 4 0.48388843 0.98501171 -2.40216695 1.300 + 5 -2.44698873 0.77655878 -0.48657975 1.300 + 6 1.04984782 -1.64792674 1.42378178 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 30, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 118 + molecular surface = 106.375 angstrom**2 + molecular volume = 65.588 angstrom**3 + G(cav/disp) = 1.392 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 183.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 183.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3761212671 2.40D+00 1.10D+00 183.6 + 2 -595.5862246230 1.27D+00 6.53D-01 183.7 + 3 -595.6177883178 5.12D-01 2.51D-01 183.8 + 4 -595.6228873156 2.42D-01 1.26D-01 183.9 + 5 -595.6238366411 2.73D-02 9.99D-03 184.0 + 6 -595.6239656088 1.07D-03 4.56D-04 184.1 + 7 -595.6239658636 1.95D-04 1.11D-04 184.3 + 8 -595.6239658742 3.96D-05 2.30D-05 184.6 + 9 -595.6239658729 8.08D-06 4.75D-06 184.8 + 10 -595.6239658675 1.65D-06 9.80D-07 184.9 + 11 -595.6239658732 3.40D-07 2.00D-07 185.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6239658732 + (electrostatic) solvation energy = 595.6239658732 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.623965873221 + One-electron energy = -1005.895990261815 + Two-electron energy = 320.681859491821 + Nuclear repulsion energy = 83.031476395721 + COSMO energy = 6.558688501051 + + Time for solution = 1.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0888 + 2 -25.7985 + 3 -11.2143 + 4 -10.4822 + 5 -7.9460 + 6 -7.9424 + 7 -7.9423 + 8 -1.2265 + 9 -1.1023 + 10 -0.9276 + 11 -0.6489 + 12 -0.5594 + 13 -0.5113 + 14 -0.4450 + 15 -0.4320 + 16 -0.3379 + 17 -0.3377 + 18 -0.3231 + 19 0.1726 + 20 0.3139 + 21 0.3681 + 22 0.3780 + 23 0.7284 + 24 0.8004 + 25 0.8018 + 26 0.8527 + 27 0.9349 + 28 1.0009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.226491D+00 + MO Center= 3.4D-01, 3.1D+00, 1.2D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.833508 2 F s 10 -0.253765 2 F s + 11 0.228699 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.102309D+00 + MO Center= 3.0D-01, -4.8D-01, 4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.503629 6 Cl s 26 -0.397995 6 Cl s + 34 0.390908 6 Cl s 6 0.330360 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.276084D-01 + MO Center= -1.3D-01, 2.0D-01, -1.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.568898 1 C s 34 -0.338107 6 Cl s + 30 -0.299919 6 Cl s 26 0.245856 6 Cl s + 1 -0.180152 1 C s 2 0.176930 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.489063D-01 + MO Center= -2.8D-01, 3.7D-01, -5.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.321307 1 C px 7 0.265435 1 C px + 21 0.230935 4 H s 5 -0.228211 1 C pz + 23 -0.207757 5 H s 9 -0.189827 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.594378D-01 + MO Center= -1.5D-01, 4.1D-01, -9.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246679 1 C py 8 0.229751 1 C py + 5 0.213844 1 C pz 19 0.214403 3 H s + 9 0.192568 1 C pz 32 0.182696 6 Cl py + 20 0.171231 3 H s 3 0.153206 1 C px + + Vector 13 Occ=2.000000D+00 E=-5.112504D-01 + MO Center= 3.2D-01, -4.9D-01, 4.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.312335 6 Cl py 33 -0.297319 6 Cl pz + 31 -0.227282 6 Cl px 36 0.218258 6 Cl py + 37 -0.209574 6 Cl pz 4 -0.184649 1 C py + 8 -0.182995 1 C py 34 -0.171708 6 Cl s + 35 -0.161587 6 Cl px 9 0.156008 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.449842D-01 + MO Center= 5.1D-01, -8.0D-01, 6.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.481067 6 Cl px 35 0.432349 6 Cl px + 33 -0.345986 6 Cl pz 37 -0.309898 6 Cl pz + 27 -0.222105 6 Cl px 29 0.159736 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.320410D-01 + MO Center= 4.1D-01, -5.2D-01, 6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422426 6 Cl py 36 0.386091 6 Cl py + 33 0.297316 6 Cl pz 37 0.270182 6 Cl pz + 31 0.202903 6 Cl px 28 -0.194646 6 Cl py + 35 0.184387 6 Cl px 20 -0.159584 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.378552D-01 + MO Center= 3.4D-01, 3.1D+00, 1.2D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.460158 2 F pz 16 -0.414415 2 F px + 14 0.363402 2 F pz 12 -0.327320 2 F px + 17 -0.184308 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.376589D-01 + MO Center= 3.4D-01, 3.1D+00, 1.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.473431 2 F px 12 0.374027 2 F px + 17 -0.324606 2 F py 18 0.296311 2 F pz + 13 -0.256479 2 F py 14 0.234074 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.231474D-01 + MO Center= 3.1D-01, 2.9D+00, 1.1D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.497337 2 F py 13 0.396125 2 F py + 18 0.323175 2 F pz 20 -0.294936 3 H s + 6 0.261617 1 C s 14 0.257202 2 F pz + 8 0.205429 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.725594D-01 + MO Center= 6.8D-02, -1.5D-01, 8.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.017757 1 C s 8 -0.634944 1 C py + 36 -0.563585 6 Cl py 34 -0.540983 6 Cl s + 37 0.526997 6 Cl pz 9 0.485005 1 C pz + 35 0.383654 6 Cl px 7 0.350405 1 C px + 4 -0.238028 1 C py 32 -0.210039 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 3.139324D-01 + MO Center= -4.9D-01, 4.7D-01, -7.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.931776 1 C s 24 -1.389528 5 H s + 22 -1.380005 4 H s 9 -0.659705 1 C pz + 7 -0.445770 1 C px 8 0.193500 1 C py + 5 -0.160780 1 C pz 30 0.154914 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.680805D-01 + MO Center= -5.7D-01, 4.6D-01, -8.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.820262 5 H s 22 1.772965 4 H s + 7 -1.465902 1 C px 9 0.898665 1 C pz + 3 -0.246229 1 C px 35 0.161607 6 Cl px + + Vector 22 Occ=0.000000D+00 E= 3.780417D-01 + MO Center= -1.5D-01, 1.2D+00, 6.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.830890 3 H s 6 -1.038283 1 C s + 8 -0.920972 1 C py 9 -0.683470 1 C pz + 4 -0.223766 1 C py 7 -0.183717 1 C px + 22 -0.183910 4 H s 17 0.177020 2 F py + 30 -0.171924 6 Cl s 34 0.172215 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.283984D-01 + MO Center= 7.0D-01, -1.1D+00, 9.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.765180 6 Cl s 30 1.700787 6 Cl s + 32 -0.378239 6 Cl py 26 -0.375030 6 Cl s + 33 0.292565 6 Cl pz 8 -0.235805 1 C py + 31 0.231509 6 Cl px 36 0.208400 6 Cl py + 9 0.172350 1 C pz 20 0.162253 3 H s + + Vector 24 Occ=0.000000D+00 E= 8.003546D-01 + MO Center= 3.9D-01, -7.0D-01, 5.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.863506 6 Cl px 35 -0.837238 6 Cl px + 32 0.646539 6 Cl py 36 -0.539116 6 Cl py + 37 -0.393406 6 Cl pz 33 0.359891 6 Cl pz + 7 -0.275612 1 C px 27 -0.248599 6 Cl px + 23 -0.235495 5 H s 28 -0.186321 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.018414D-01 + MO Center= 5.0D-01, -7.5D-01, 6.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.957439 6 Cl pz 37 -0.930138 6 Cl pz + 31 -0.629808 6 Cl px 35 0.548937 6 Cl px + 9 -0.285309 1 C pz 29 -0.275446 6 Cl pz + 32 0.241562 6 Cl py 21 -0.236098 4 H s + 27 0.181519 6 Cl px 36 -0.178613 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.526514D-01 + MO Center= 3.8D-01, -4.8D-01, 5.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.348576 6 Cl s 36 1.330985 6 Cl py + 32 -0.926599 6 Cl py 30 -0.854238 6 Cl s + 9 -0.706323 1 C pz 37 -0.664294 6 Cl pz + 35 -0.593661 6 Cl px 8 0.539536 1 C py + 7 -0.463992 1 C px 31 0.355083 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.349066D-01 + MO Center= -1.8D-01, -4.1D-02, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.814980 1 C py 37 -0.661695 6 Cl pz + 34 0.576087 6 Cl s 35 -0.559363 6 Cl px + 7 0.482389 1 C px 30 -0.454486 6 Cl s + 33 0.445883 6 Cl pz 9 0.428334 1 C pz + 4 -0.423924 1 C py 5 -0.420845 1 C pz + + Vector 28 Occ=0.000000D+00 E= 1.000930D+00 + MO Center= -5.2D-03, 2.4D-01, -6.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.550827 1 C px 9 -1.219568 1 C pz + 24 0.603251 5 H s 21 -0.569460 4 H s + 22 -0.548980 4 H s 5 0.537737 1 C pz + 3 -0.524797 1 C px 37 0.496856 6 Cl pz + 35 -0.472925 6 Cl px 23 0.367041 5 H s + + + center of mass + -------------- + x = 0.58501187 y = 0.98671677 z = 1.20094083 + + moments of inertia (a.u.) + ------------------ + 794.215056057014 34.890077889452 -37.385538833210 + 34.890077889452 121.841114235723 -90.926214052086 + -37.385538833210 -90.926214052086 737.547714193330 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.77 1.99 0.36 1.57 1.20 1.66 + 2 F 9 9.88 1.98 0.41 2.47 1.59 3.42 + 3 H 1 0.73 0.43 0.29 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.49 0.21 + 6 Cl 17 17.22 2.00 1.96 5.91 1.11 2.98 0.88 2.38 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.187895 0.000000 18.258460 + 1 0 1 0 -4.328843 0.000000 34.051619 + 1 0 0 1 -2.902341 0.000000 38.249561 + + 2 2 0 0 -19.655582 0.000000 30.471375 + 2 1 1 0 -3.245794 0.000000 0.393076 + 2 1 0 1 -2.197990 0.000000 41.431837 + 2 0 2 0 -51.756100 0.000000 371.488753 + 2 0 1 1 -12.219391 0.000000 79.496316 + 2 0 0 2 -24.854364 0.000000 93.644008 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.533283 0.765073 -0.745616 -0.034426 -0.075457 -0.061748 + 2 F 0.645531 5.901893 2.351867 0.003066 0.008950 0.007930 + 3 H -0.235937 2.597327 0.240905 -0.019842 0.010125 -0.006748 + 4 H 0.483888 0.985012 -2.402167 -0.003865 0.020465 0.036285 + 5 H -2.446989 0.776559 -0.486580 0.050699 0.034875 0.017650 + 6 Cl 1.049848 -1.647927 1.423782 0.004367 0.001042 0.006631 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 8 energy= -595.623966 + string: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53328975 0.76487512 -0.74561002 2.000 + 2 0.81572020 7.01304642 2.91199400 1.720 + 3 -0.11377644 2.90697897 0.47949394 1.300 + 4 0.46018099 0.95022500 -2.49200182 1.300 + 5 -2.67603888 0.73959262 -0.72930304 1.300 + 6 1.50003259 -2.22895107 1.82159450 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 16, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 122.475 angstrom**2 + molecular volume = 74.526 angstrom**3 + G(cav/disp) = 1.472 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 185.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 185.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.4224275704 1.46D+00 5.93D-01 185.3 + 2 -595.5291409737 8.79D-01 4.33D-01 185.4 + 3 -595.5536352568 2.74D-01 1.03D-01 185.5 + 4 -595.5572850859 5.84D-02 1.85D-02 185.5 + 5 -595.5578442433 4.66D-03 2.80D-03 185.7 + 6 -595.5578522747 1.12D-03 9.32D-04 185.9 + 7 -595.5578527691 3.23D-04 2.67D-04 186.1 + 8 -595.5578528107 9.34D-05 7.70D-05 186.4 + 9 -595.5578528142 2.71D-05 2.22D-05 186.6 + 10 -595.5578528157 7.84D-06 6.42D-06 186.8 + 11 -595.5578528101 2.27D-06 1.86D-06 186.9 + 12 -595.5578528240 6.67D-07 5.48D-07 187.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5578528240 + (electrostatic) solvation energy = 595.5578528240 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.557852824017 + One-electron energy = -977.284335916516 + Two-electron energy = 306.621136636673 + Nuclear repulsion energy = 68.947382540599 + COSMO energy = 6.157963915226 + + Time for solution = 1.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0805 + 2 -25.7695 + 3 -11.3066 + 4 -10.4681 + 5 -7.9313 + 6 -7.9292 + 7 -7.9292 + 8 -1.2077 + 9 -1.0364 + 10 -0.9322 + 11 -0.6291 + 12 -0.5372 + 13 -0.4505 + 14 -0.4353 + 15 -0.4314 + 16 -0.3179 + 17 -0.3178 + 18 -0.3112 + 19 0.0461 + 20 0.2454 + 21 0.2848 + 22 0.3363 + 23 0.7120 + 24 0.7849 + 25 0.8008 + 26 0.8839 + 27 0.9722 + 28 0.9907 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.207741D+00 + MO Center= 4.3D-01, 3.7D+00, 1.5D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840547 2 F s 10 -0.254291 2 F s + 11 0.226161 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.036356D+00 + MO Center= 6.5D-01, -9.7D-01, 7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.549197 6 Cl s 34 0.486615 6 Cl s + 26 -0.440352 6 Cl s 6 0.208823 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.322014D-01 + MO Center= -2.1D-01, 3.3D-01, -3.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602127 1 C s 34 -0.212265 6 Cl s + 2 0.206300 1 C s 1 -0.197308 1 C s + 30 -0.198018 6 Cl s 26 0.165116 6 Cl s + 21 0.156633 4 H s + + Vector 11 Occ=2.000000D+00 E=-6.290623D-01 + MO Center= -4.0D-01, 4.2D-01, -5.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.337552 1 C px 7 0.262045 1 C px + 21 0.233963 4 H s 5 -0.232754 1 C pz + 23 -0.213869 5 H s 9 -0.177439 1 C pz + 22 0.154527 4 H s 24 -0.153488 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.372001D-01 + MO Center= -2.0D-01, 6.7D-01, -1.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.247739 3 H s 5 0.245669 1 C pz + 4 0.225132 1 C py 9 0.226029 1 C pz + 19 0.220372 3 H s 8 0.217608 1 C py + 3 0.168284 1 C px 7 0.154777 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.504511D-01 + MO Center= 5.6D-01, -8.1D-01, 6.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.336625 6 Cl pz 37 0.307310 6 Cl pz + 31 0.268570 6 Cl px 35 0.246488 6 Cl px + 32 -0.229588 6 Cl py 36 -0.208533 6 Cl py + 8 0.192237 1 C py 4 0.159133 1 C py + 29 -0.159501 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.353356D-01 + MO Center= 7.8D-01, -1.2D+00, 9.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.476018 6 Cl px 35 0.436472 6 Cl px + 33 -0.348946 6 Cl pz 37 -0.319613 6 Cl pz + 27 -0.221199 6 Cl px 29 0.162141 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.313740D-01 + MO Center= 7.3D-01, -1.0D+00, 8.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.482949 6 Cl py 36 0.443533 6 Cl py + 33 0.275619 6 Cl pz 37 0.252965 6 Cl pz + 28 -0.224750 6 Cl py 31 0.157940 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.179152D-01 + MO Center= 4.3D-01, 3.7D+00, 1.5D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523055 2 F pz 14 0.408130 2 F pz + 16 -0.308140 2 F px 12 -0.240496 2 F px + 17 -0.230598 2 F py 13 -0.180062 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.178404D-01 + MO Center= 4.3D-01, 3.7D+00, 1.5D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.555691 2 F px 12 0.433730 2 F px + 17 -0.260052 2 F py 18 0.212719 2 F pz + 13 -0.202902 2 F py 14 0.166067 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.112013D-01 + MO Center= 4.2D-01, 3.6D+00, 1.5D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.540331 2 F py 13 0.418863 2 F py + 18 0.315813 2 F pz 14 0.244732 2 F pz + 20 -0.176365 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.614687D-02 + MO Center= 4.1D-02, -1.2D-01, 4.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.575515 1 C s 8 -0.476191 1 C py + 9 0.353139 1 C pz 36 -0.318926 6 Cl py + 37 0.283081 6 Cl pz 4 -0.266737 1 C py + 7 0.230454 1 C px 35 0.231322 6 Cl px + 5 0.205063 1 C pz 32 -0.206073 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.454498D-01 + MO Center= -1.1D-01, 1.3D+00, 9.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.354674 3 H s 6 -1.030034 1 C s + 8 -0.758419 1 C py 9 -0.300522 1 C pz + 22 0.263300 4 H s 4 -0.259834 1 C py + 24 0.204192 5 H s 19 0.153904 3 H s + + Vector 21 Occ=0.000000D+00 E= 2.848344D-01 + MO Center= -8.8D-01, 4.2D-01, -6.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.494131 5 H s 6 1.480937 1 C s + 22 -0.962453 4 H s 7 -0.655505 1 C px + 9 -0.595237 1 C pz 20 0.196750 3 H s + 3 -0.184738 1 C px 5 -0.159757 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.363006D-01 + MO Center= -2.1D-01, 4.7D-01, -1.1D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.824701 4 H s 24 -1.105029 5 H s + 7 -1.092141 1 C px 9 0.891900 1 C pz + 6 -0.470741 1 C s 3 -0.243084 1 C px + 5 0.194334 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.119551D-01 + MO Center= 9.5D-01, -1.4D+00, 1.1D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.728572 6 Cl s 34 -1.640137 6 Cl s + 26 -0.400246 6 Cl s 32 -0.284410 6 Cl py + 36 0.233973 6 Cl py 33 0.226494 6 Cl pz + 31 0.197218 6 Cl px 37 -0.187432 6 Cl pz + 35 -0.160859 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 7.849068D-01 + MO Center= 5.5D-01, -8.1D-01, 6.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.845250 6 Cl px 35 -0.760408 6 Cl px + 33 -0.661479 6 Cl pz 37 0.601956 6 Cl pz + 7 -0.401321 1 C px 9 0.351742 1 C pz + 21 0.278905 4 H s 3 0.258817 1 C px + 27 -0.245783 6 Cl px 5 -0.215138 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.008389D-01 + MO Center= 6.2D-01, -9.8D-01, 7.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.782081 6 Cl py 36 -0.706728 6 Cl py + 33 0.680611 6 Cl pz 37 -0.653777 6 Cl pz + 31 0.475071 6 Cl px 35 -0.459996 6 Cl px + 9 -0.231133 1 C pz 28 -0.226417 6 Cl py + 29 -0.196116 6 Cl pz 5 0.191976 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.838848D-01 + MO Center= 4.0D-01, -5.7D-01, 4.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.025712 6 Cl py 32 -0.849055 6 Cl py + 34 0.823219 6 Cl s 9 -0.745189 1 C pz + 30 -0.662552 6 Cl s 35 -0.609818 6 Cl px + 31 0.496316 6 Cl px 37 -0.495845 6 Cl pz + 33 0.376731 6 Cl pz 21 -0.340019 4 H s + + Vector 27 Occ=0.000000D+00 E= 9.721847D-01 + MO Center= 4.8D-02, -1.4D-01, 8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.089603 1 C pz 37 -0.751494 6 Cl pz + 7 -0.731967 1 C px 5 -0.697235 1 C pz + 33 0.662461 6 Cl pz 21 0.497358 4 H s + 6 -0.327948 1 C s 22 0.280816 4 H s + 30 -0.251049 6 Cl s 24 -0.248528 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.906679D-01 + MO Center= -5.4D-02, -3.5D-02, -1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.133322 1 C px 8 0.657002 1 C py + 3 -0.652024 1 C px 35 -0.628169 6 Cl px + 31 0.535569 6 Cl px 23 0.502334 5 H s + 4 -0.456508 1 C py 5 -0.226320 1 C pz + 22 -0.200635 4 H s 19 -0.183073 3 H s + + + center of mass + -------------- + x = 0.85815090 y = 1.00164295 z = 1.55545120 + + moments of inertia (a.u.) + ------------------ + 1179.822937878512 74.318314174292 -54.117011964844 + 74.318314174292 175.289254572496 -130.145349049619 + -54.117011964844 -130.145349049619 1107.283619880264 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.46 1.99 0.38 1.36 1.18 1.55 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.48 + 3 H 1 0.75 0.35 0.40 + 4 H 1 0.67 0.47 0.21 + 5 H 1 0.68 0.43 0.25 + 6 Cl 17 17.48 2.00 1.96 5.90 1.10 2.91 0.92 2.68 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.920157 0.000000 27.312663 + 1 0 1 0 -4.977338 0.000000 34.411297 + 1 0 0 1 -4.193074 0.000000 49.959581 + + 2 2 0 0 -20.474340 0.000000 53.332541 + 2 1 1 0 -4.512613 0.000000 -9.673384 + 2 1 0 1 -3.390041 0.000000 70.966093 + 2 0 2 0 -68.278240 0.000000 540.515825 + 2 0 1 1 -18.314863 0.000000 109.838114 + 2 0 0 2 -28.621231 0.000000 143.034369 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.533290 0.764875 -0.745610 0.010636 -0.110029 -0.071985 + 2 F 0.815720 7.013046 2.911994 0.002742 0.012255 0.007186 + 3 H -0.113776 2.906979 0.479494 0.001709 0.076035 0.028465 + 4 H 0.460181 0.950225 -2.492002 -0.007047 0.025955 0.002620 + 5 H -2.676039 0.739593 -0.729303 -0.037691 0.031923 -0.001694 + 6 Cl 1.500033 -2.228951 1.821594 0.029651 -0.036138 0.035409 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 9 energy= -595.557853 + string: gmax,grms,xrms,xmax= 5.6673940181967764 0.96377709032427672 0.42331957853797925 5.2222525242047340 +@zts 4 0.423320 5.222253 -595.6511572 -594.5138711 -595.6498342 -590.7485304 -594.4613974 187.2 + string: Path Energy # 4 + string: 1 -595.65115723478709 + string: 2 -595.49027179510506 + string: 3 -594.56673491155755 + string: 4 -590.74853040795745 + string: 5 -591.36550822110314 + string: 6 -594.51387105343599 + string: 7 -595.44624725934580 + string: 8 -595.62396587322132 + string: 9 -595.55785282401746 + string: 10 -595.64983419772432 + string: iteration # 5 + string: Damped Verlet step, stepsize= 0.10000000000000001 + string: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.46759748 1.03799170 -0.66410888 2.000 + 2 0.18344622 4.49459466 1.64184609 1.720 + 3 0.07016448 2.02285219 0.43819823 1.300 + 4 0.52203263 0.95097950 -2.32423208 1.300 + 5 -2.20160054 0.64672478 -0.39156881 1.300 + 6 0.55517747 -1.43715304 0.63011391 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 2, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 12, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 93 + molecular surface = 88.966 angstrom**2 + molecular volume = 55.197 angstrom**3 + G(cav/disp) = 1.305 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 187.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 187.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.4312945055 2.21D-01 6.32D-02 187.4 + 2 -595.4330661581 1.06D-02 3.77D-03 187.5 + 3 -595.4330809436 4.91D-04 3.06D-04 187.7 + 4 -595.4330809945 7.48D-05 4.78D-05 187.9 + 5 -595.4330809945 1.16D-05 7.31D-06 188.1 + 6 -595.4330809987 1.80D-06 1.12D-06 188.2 + 7 -595.4330809938 2.83D-07 1.66D-07 188.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.4330809938 + (electrostatic) solvation energy = 595.4330809938 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.433080993763 + One-electron energy = -1049.434108886302 + Two-electron energy = 342.500872235162 + Nuclear repulsion energy = 104.576078078079 + COSMO energy = 6.924077579298 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0561 + 2 -25.8049 + 3 -11.0999 + 4 -10.4618 + 5 -7.9265 + 6 -7.9205 + 7 -7.9204 + 8 -1.2552 + 9 -1.2092 + 10 -0.8805 + 11 -0.6697 + 12 -0.6643 + 13 -0.5187 + 14 -0.4190 + 15 -0.4104 + 16 -0.3477 + 17 -0.3465 + 18 -0.3049 + 19 0.3062 + 20 0.3408 + 21 0.3782 + 22 0.5488 + 23 0.7684 + 24 0.8182 + 25 0.8307 + 26 0.8435 + 27 0.9280 + 28 0.9936 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.255158D+00 + MO Center= 8.0D-02, 2.0D+00, 7.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.743256 2 F s 10 -0.228998 2 F s + 11 0.207907 2 F s 6 0.152867 1 C s + 30 0.150393 6 Cl s + + Vector 9 Occ=2.000000D+00 E=-1.209174D+00 + MO Center= 5.7D-02, 1.9D-01, 1.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.453908 1 C s 30 0.416587 6 Cl s + 26 -0.329860 6 Cl s 15 -0.317113 2 F s + 34 0.231865 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.805306D-01 + MO Center= -3.3D-03, 4.4D-03, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.567844 1 C s 34 -0.493253 6 Cl s + 30 -0.386656 6 Cl s 26 0.310481 6 Cl s + 1 -0.165030 1 C s 2 0.155994 1 C s + 19 0.152305 3 H s + + Vector 11 Occ=2.000000D+00 E=-6.696826D-01 + MO Center= -3.2D-01, 3.7D-01, -1.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.341219 1 C px 7 0.264734 1 C px + 23 -0.239021 5 H s 31 0.212273 6 Cl px + 4 0.156603 1 C py + + Vector 12 Occ=2.000000D+00 E=-6.642941D-01 + MO Center= -8.6D-03, 4.3D-01, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.332586 1 C pz 9 0.270483 1 C pz + 33 0.218198 6 Cl pz 21 -0.216178 4 H s + 19 0.175812 3 H s 4 0.157539 1 C py + + Vector 13 Occ=2.000000D+00 E=-5.187123D-01 + MO Center= 7.9D-02, -2.0D-01, 7.4D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.437382 6 Cl py 34 -0.268509 6 Cl s + 4 -0.242855 1 C py 36 0.243062 6 Cl py + 28 -0.202247 6 Cl py 8 -0.197268 1 C py + 33 -0.184102 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.190204D-01 + MO Center= 2.3D-01, -2.5D-01, 3.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.446099 6 Cl pz 37 0.415359 6 Cl pz + 32 0.253494 6 Cl py 36 0.250023 6 Cl py + 29 -0.205091 6 Cl pz 31 0.189118 6 Cl px + 35 0.174774 6 Cl px 17 0.162128 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.104044D-01 + MO Center= 1.9D-01, -5.6D-01, 2.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.505777 6 Cl px 35 0.486387 6 Cl px + 33 -0.251669 6 Cl pz 37 -0.242398 6 Cl pz + 27 -0.232526 6 Cl px 3 -0.156081 1 C px + + Vector 16 Occ=2.000000D+00 E=-3.477327D-01 + MO Center= 9.5D-02, 2.4D+00, 8.5D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.499768 2 F px 12 0.394111 2 F px + 18 -0.363421 2 F pz 14 -0.286529 2 F pz + 17 0.172918 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.464975D-01 + MO Center= 9.9D-02, 2.3D+00, 8.6D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.411979 2 F pz 16 0.395194 2 F px + 14 0.319629 2 F pz 12 0.311741 2 F px + 17 -0.278132 2 F py 20 0.275825 3 H s + 13 -0.231538 2 F py 6 -0.185793 1 C s + + Vector 18 Occ=2.000000D+00 E=-3.049151D-01 + MO Center= 7.9D-02, 1.8D+00, 6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.475262 2 F py 13 0.385984 2 F py + 6 0.381512 1 C s 18 0.302462 2 F pz + 20 -0.280257 3 H s 14 0.243915 2 F pz + 9 0.209165 1 C pz 36 -0.185295 6 Cl py + 4 0.177990 1 C py 32 -0.172152 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 3.061788D-01 + MO Center= -8.6D-02, -8.0D-02, -2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.597468 1 C s 34 -1.265422 6 Cl s + 8 -1.039181 1 C py 36 -1.040899 6 Cl py + 24 -0.881809 5 H s 22 -0.852359 4 H s + 37 0.620123 6 Cl pz 35 0.444948 6 Cl px + 4 -0.226143 1 C py 7 0.173402 1 C px + + Vector 20 Occ=0.000000D+00 E= 3.408142D-01 + MO Center= -7.9D-02, 3.4D-01, -6.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.415529 4 H s 9 1.027286 1 C pz + 6 -0.828624 1 C s 24 0.829514 5 H s + 36 -0.696088 6 Cl py 34 -0.649912 6 Cl s + 8 -0.582519 1 C py 7 0.372020 1 C px + 35 0.280067 6 Cl px 30 -0.270322 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.781682D-01 + MO Center= -7.2D-01, 3.1D-01, -6.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.190784 5 H s 7 1.579691 1 C px + 22 -1.548106 4 H s 9 -0.880028 1 C pz + 6 -0.523798 1 C s 3 0.234652 1 C px + 20 0.184709 3 H s 37 0.156526 6 Cl pz + + Vector 22 Occ=0.000000D+00 E= 5.488437D-01 + MO Center= 1.1D-01, 6.4D-01, 2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.505422 3 H s 6 -2.293279 1 C s + 9 -1.490662 1 C pz 8 -1.239394 1 C py + 7 -0.857688 1 C px 34 0.662992 6 Cl s + 30 -0.617697 6 Cl s 24 -0.552588 5 H s + 15 -0.524330 2 F s 22 -0.362331 4 H s + + Vector 23 Occ=0.000000D+00 E= 7.683607D-01 + MO Center= 4.1D-01, -1.1D+00, 4.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.279149 6 Cl s 30 -1.128011 6 Cl s + 32 0.817314 6 Cl py 36 -0.652927 6 Cl py + 8 0.541873 1 C py 6 0.454419 1 C s + 20 -0.446070 3 H s 31 -0.312537 6 Cl px + 33 -0.305174 6 Cl pz 26 0.258042 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.181839D-01 + MO Center= 1.2D-01, -7.7D-01, -9.8D-03, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.123727 6 Cl pz 34 -0.984446 6 Cl s + 33 -0.978049 6 Cl pz 30 0.691461 6 Cl s + 35 0.602368 6 Cl px 31 -0.478788 6 Cl px + 24 0.339921 5 H s 22 0.325063 4 H s + 32 -0.283810 6 Cl py 29 0.273089 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.306604D-01 + MO Center= 3.5D-01, -7.8D-01, 3.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.092499 6 Cl px 31 1.058642 6 Cl px + 37 0.644739 6 Cl pz 33 -0.578288 6 Cl pz + 24 -0.316043 5 H s 27 -0.300057 6 Cl px + 22 0.283450 4 H s 36 -0.223858 6 Cl py + 32 0.218226 6 Cl py 9 -0.166314 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.435422D-01 + MO Center= -3.5D-01, 1.7D-01, -3.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.377967 6 Cl s 20 -1.039577 3 H s + 30 -0.998538 6 Cl s 8 0.837156 1 C py + 7 0.729802 1 C px 9 0.723953 1 C pz + 36 0.723986 6 Cl py 35 -0.477462 6 Cl px + 23 0.437377 5 H s 32 -0.436209 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.279578D-01 + MO Center= 2.9D-01, 5.6D-01, 2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.878855 3 H s 34 -1.337744 6 Cl s + 36 -1.081832 6 Cl py 30 0.901770 6 Cl s + 7 0.559313 1 C px 6 -0.522984 1 C s + 32 0.480727 6 Cl py 4 -0.432875 1 C py + 15 -0.414078 2 F s 19 -0.386971 3 H s + + Vector 28 Occ=0.000000D+00 E= 9.936220D-01 + MO Center= -2.2D-01, 6.9D-01, -9.5D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.373476 1 C pz 7 1.354690 1 C px + 21 -0.590852 4 H s 5 0.585342 1 C pz + 24 0.571570 5 H s 22 -0.471122 4 H s + 3 -0.420408 1 C px 23 0.407034 5 H s + 20 -0.313820 3 H s 34 0.292672 6 Cl s + + + center of mass + -------------- + x = 0.22707307 y = 0.74269847 z = 0.62272249 + + moments of inertia (a.u.) + ------------------ + 485.778339276982 30.487293661303 -11.603004806698 + 30.487293661303 65.077319836622 -66.761260338292 + -11.603004806698 -66.761260338292 451.998130602960 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.99 1.99 0.39 1.88 1.25 1.48 + 2 F 9 9.82 1.98 0.42 2.49 1.56 3.37 + 3 H 1 0.58 0.55 0.02 + 4 H 1 0.77 0.50 0.27 + 5 H 1 0.76 0.54 0.22 + 6 Cl 17 17.08 2.00 1.96 5.91 1.11 3.12 0.85 2.14 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.485980 0.000000 6.674045 + 1 0 1 0 -3.016496 0.000000 25.868257 + 1 0 0 1 -1.761891 0.000000 19.226295 + + 2 2 0 0 -19.098221 0.000000 11.979018 + 2 1 1 0 -0.138189 0.000000 -9.840856 + 2 1 0 1 -0.945615 0.000000 10.200453 + 2 0 2 0 -37.976440 0.000000 228.803488 + 2 0 1 1 -5.736547 0.000000 45.307041 + 2 0 0 2 -21.738421 0.000000 39.404310 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.467597 1.037992 -0.664109 0.068516 0.132582 0.285269 + 2 F 0.183446 4.494595 1.641846 -0.008390 -0.058843 -0.038522 + 3 H 0.070164 2.022852 0.438198 -0.105285 -0.278406 -0.210574 + 4 H 0.522033 0.950979 -2.324232 0.010333 -0.033802 0.057599 + 5 H -2.201601 0.646725 -0.391569 0.144830 -0.020923 0.028617 + 6 Cl 0.555177 -1.437153 0.630114 -0.110005 0.259391 -0.122389 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 2 energy= -595.433081 + string: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49724348 1.10877434 -0.71710091 2.000 + 2 -0.33065296 3.35831009 1.01292353 1.720 + 3 0.14646364 1.68341657 0.27344766 1.300 + 4 0.54345854 0.94471030 -2.25942754 1.300 + 5 -1.91780900 0.73803109 0.09585909 1.300 + 6 0.27124476 -0.70250908 0.33262407 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 1, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 9, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 83 + molecular surface = 79.019 angstrom**2 + molecular volume = 49.491 angstrom**3 + G(cav/disp) = 1.255 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 188.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 188.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -594.0595184760 7.81D-01 2.02D-01 188.6 + 2 -594.0865281002 1.92D-01 6.49D-02 188.7 + 3 -594.0878708709 1.83D-02 8.47D-03 188.8 + 4 -594.0879936655 1.65D-03 4.59D-04 188.9 + 5 -594.0879941628 2.43D-04 7.18D-05 189.2 + 6 -594.0879941738 3.78D-05 1.19D-05 189.4 + 7 -594.0879941735 5.89D-06 1.93D-06 189.6 + 8 -594.0879941740 9.14D-07 3.10D-07 189.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -594.0879941740 + (electrostatic) solvation energy = 594.0879941740 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -594.087994174020 + One-electron energy = -1122.936447099258 + Two-electron energy = 378.564032799825 + Nuclear repulsion energy = 142.787497967079 + COSMO energy = 7.496922158334 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0560 + 2 -25.8605 + 3 -11.0379 + 4 -10.4922 + 5 -7.9601 + 6 -7.9433 + 7 -7.9424 + 8 -1.5781 + 9 -1.3546 + 10 -0.8567 + 11 -0.8307 + 12 -0.7552 + 13 -0.5667 + 14 -0.4407 + 15 -0.4207 + 16 -0.3973 + 17 -0.3032 + 18 -0.1080 + 19 0.3278 + 20 0.3690 + 21 0.4393 + 22 0.5632 + 23 0.7103 + 24 0.7281 + 25 0.8419 + 26 0.8559 + 27 0.8839 + 28 1.2115 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.354606D+00 + MO Center= -1.3D-01, 1.0D+00, 2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.647920 2 F s 30 -0.313344 6 Cl s + 6 -0.266898 1 C s 26 0.249208 6 Cl s + 10 -0.198647 2 F s 11 0.181274 2 F s + 4 0.162048 1 C py + + Vector 10 Occ=2.000000D+00 E=-8.566960D-01 + MO Center= -8.6D-02, 6.1D-01, 1.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.419719 6 Cl s 15 0.415756 2 F s + 6 -0.303931 1 C s 19 -0.281557 3 H s + 30 0.273214 6 Cl s 26 -0.219011 6 Cl s + 32 -0.189498 6 Cl py 4 -0.187366 1 C py + 5 -0.172544 1 C pz 13 0.165021 2 F py + + Vector 11 Occ=2.000000D+00 E=-8.306595D-01 + MO Center= -2.0D-01, 3.3D-01, -2.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309254 1 C px 31 0.280619 6 Cl px + 23 -0.235189 5 H s 7 0.200890 1 C px + 5 -0.177761 1 C pz 9 -0.166461 1 C pz + + Vector 12 Occ=2.000000D+00 E=-7.551881D-01 + MO Center= 3.8D-02, 5.5D-02, -8.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.605893 6 Cl s 6 0.560338 1 C s + 30 -0.282666 6 Cl s 33 -0.275819 6 Cl pz + 26 0.228217 6 Cl s 21 0.166568 4 H s + 5 -0.159469 1 C pz + + Vector 13 Occ=2.000000D+00 E=-5.667463D-01 + MO Center= -9.1D-02, 5.7D-01, 7.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.384567 6 Cl py 34 -0.379352 6 Cl s + 18 0.269837 2 F pz 4 -0.258420 1 C py + 14 0.233670 2 F pz 20 0.210736 3 H s + 28 -0.185104 6 Cl py 8 -0.182165 1 C py + 17 0.156480 2 F py + + Vector 14 Occ=2.000000D+00 E=-4.406812D-01 + MO Center= -1.2D-01, 1.4D+00, 4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.496089 2 F px 12 0.415256 2 F px + 20 0.356115 3 H s 31 -0.248310 6 Cl px + 18 -0.242383 2 F pz 35 -0.218433 6 Cl px + 6 -0.198904 1 C s 9 -0.188655 1 C pz + 14 -0.189570 2 F pz + + Vector 15 Occ=2.000000D+00 E=-4.206884D-01 + MO Center= -1.6D-01, 1.5D+00, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.458119 3 H s 17 -0.398950 2 F py + 18 0.361285 2 F pz 13 -0.312616 2 F py + 14 0.308115 2 F pz 6 -0.305062 1 C s + 16 0.201749 2 F px 8 -0.191898 1 C py + 32 -0.186479 6 Cl py 12 0.176369 2 F px + + Vector 16 Occ=2.000000D+00 E=-3.972913D-01 + MO Center= 2.4D-02, 2.7D-01, 1.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.476674 6 Cl pz 37 0.421340 6 Cl pz + 17 0.255104 2 F py 22 0.218271 4 H s + 29 -0.215010 6 Cl pz 9 -0.204068 1 C pz + 13 0.195311 2 F py 36 0.186359 6 Cl py + 21 0.157259 4 H s 24 0.151780 5 H s + + Vector 17 Occ=2.000000D+00 E=-3.031525D-01 + MO Center= -6.8D-02, 9.9D-02, 1.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.592150 6 Cl px 31 0.465987 6 Cl px + 24 0.312578 5 H s 7 -0.276890 1 C px + 3 -0.268683 1 C px 20 0.250499 3 H s + 16 0.237794 2 F px 23 0.211960 5 H s + 27 -0.208483 6 Cl px 37 -0.195805 6 Cl pz + + Vector 18 Occ=2.000000D+00 E=-1.079751D-01 + MO Center= -9.3D-02, 7.9D-01, 1.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.626967 6 Cl py 6 -0.438318 1 C s + 34 0.433355 6 Cl s 17 -0.411178 2 F py + 15 0.390742 2 F s 18 -0.381503 2 F pz + 9 -0.339334 1 C pz 4 -0.328472 1 C py + 7 -0.326773 1 C px 24 -0.327690 5 H s + + Vector 19 Occ=0.000000D+00 E= 3.278314D-01 + MO Center= -2.3D-03, 2.5D-01, -6.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.915078 1 C s 22 -1.419953 4 H s + 34 -1.185661 6 Cl s 24 -0.980011 5 H s + 36 -0.688667 6 Cl py 37 0.628904 6 Cl pz + 8 -0.566213 1 C py 9 -0.435488 1 C pz + 35 0.263845 6 Cl px 30 0.185981 6 Cl s + + Vector 20 Occ=0.000000D+00 E= 3.690402D-01 + MO Center= -5.4D-01, 2.1D-01, -4.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.372949 5 H s 22 -1.998232 4 H s + 9 -1.736857 1 C pz 6 -1.639828 1 C s + 7 1.298832 1 C px 34 0.874222 6 Cl s + 36 0.609053 6 Cl py 8 0.370315 1 C py + 20 0.366052 3 H s 35 -0.325503 6 Cl px + + Vector 21 Occ=0.000000D+00 E= 4.393461D-01 + MO Center= -9.8D-02, -5.7D-02, 6.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -3.239261 6 Cl s 6 3.161628 1 C s + 36 -1.816571 6 Cl py 24 1.526594 5 H s + 7 1.484601 1 C px 20 -1.329929 3 H s + 37 1.254405 6 Cl pz 8 -1.124809 1 C py + 35 0.905738 6 Cl px 9 0.898409 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.631688D-01 + MO Center= 1.2D-01, 1.7D-01, 4.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 5.267876 3 H s 6 -2.585392 1 C s + 8 -1.583203 1 C py 34 -1.567032 6 Cl s + 36 -1.423648 6 Cl py 9 -1.277083 1 C pz + 7 -0.838211 1 C px 15 -0.616081 2 F s + 37 0.387211 6 Cl pz 35 0.363083 6 Cl px + + Vector 23 Occ=0.000000D+00 E= 7.102565D-01 + MO Center= -3.5D-01, 7.5D-01, -6.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.381787 1 C s 8 -1.255447 1 C py + 30 -0.986518 6 Cl s 24 -0.776586 5 H s + 22 -0.653213 4 H s 9 0.475607 1 C pz + 33 0.470128 6 Cl pz 20 -0.418607 3 H s + 36 0.382830 6 Cl py 32 -0.359313 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 7.281265D-01 + MO Center= 3.7D-02, 4.0D-01, -1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.071199 3 H s 31 -0.567178 6 Cl px + 7 0.497069 1 C px 15 -0.491980 2 F s + 35 0.395073 6 Cl px 22 -0.386127 4 H s + 32 -0.384432 6 Cl py 19 -0.377573 3 H s + 9 0.339962 1 C pz 33 -0.311183 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.419326D-01 + MO Center= 1.3D-01, -3.5D-01, 2.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.154705 6 Cl pz 33 -0.910649 6 Cl pz + 35 -0.757994 6 Cl px 24 -0.739335 5 H s + 22 0.657623 4 H s 31 0.595186 6 Cl px + 36 0.580123 6 Cl py 32 -0.428034 6 Cl py + 8 -0.370088 1 C py 29 0.256057 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.558774D-01 + MO Center= -1.6D-01, -3.3D-01, 2.7D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.185426 6 Cl px 24 0.932458 5 H s + 31 -0.738836 6 Cl px 8 -0.720098 1 C py + 34 -0.711964 6 Cl s 36 0.675412 6 Cl py + 32 -0.645499 6 Cl py 9 -0.579980 1 C pz + 37 0.411381 6 Cl pz 30 0.383672 6 Cl s + + Vector 27 Occ=0.000000D+00 E= 8.838910D-01 + MO Center= 4.2D-01, -7.3D-02, 3.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.473173 6 Cl s 20 -3.757107 3 H s + 30 -1.646575 6 Cl s 8 1.505795 1 C py + 36 1.350394 6 Cl py 15 0.567829 2 F s + 32 0.451946 6 Cl py 24 -0.446174 5 H s + 6 0.404235 1 C s 31 -0.406027 6 Cl px + + Vector 28 Occ=0.000000D+00 E= 1.211473D+00 + MO Center= -1.8D-01, 7.7D-01, -2.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.535854 1 C px 9 -2.528404 1 C pz + 24 2.050091 5 H s 22 -1.740140 4 H s + 20 -0.772947 3 H s 5 0.629295 1 C pz + 3 -0.608461 1 C px 15 0.586042 2 F s + 21 -0.458058 4 H s 33 0.339540 6 Cl pz + + + center of mass + -------------- + x = -0.05799587 y = 0.81075208 z = 0.29518875 + + moments of inertia (a.u.) + ------------------ + 233.984886855779 31.792441074118 -0.869476432129 + 31.792441074118 40.161237204316 -28.787438033555 + -0.869476432129 -28.787438033555 216.645489930229 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.77 1.99 0.44 2.41 0.86 1.06 + 2 F 9 9.66 1.99 0.43 2.52 1.55 3.16 + 3 H 1 0.76 0.69 0.07 + 4 H 1 0.80 0.50 0.30 + 5 H 1 0.94 0.60 0.34 + 6 Cl 17 17.07 2.00 1.96 5.91 1.12 3.24 0.94 1.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 0.073415 0.000000 -2.576063 + 1 0 1 0 -1.736261 0.000000 28.300940 + 1 0 0 1 -0.858459 0.000000 8.578195 + + 2 2 0 0 -19.569562 0.000000 7.713032 + 2 1 1 0 1.518055 0.000000 -17.196716 + 2 1 0 1 -0.754463 0.000000 -0.712804 + 2 0 2 0 -29.214289 0.000000 121.541385 + 2 0 1 1 -1.672181 0.000000 20.268938 + 2 0 0 2 -20.438238 0.000000 19.389364 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.497243 1.108774 -0.717101 0.695206 -0.265377 1.445780 + 2 F -0.330653 3.358310 1.012924 0.032727 -0.629257 -0.412406 + 3 H 0.146464 1.683417 0.273448 -0.447292 -0.460923 -0.438034 + 4 H 0.543459 0.944710 -2.259428 0.026746 -0.097795 0.130269 + 5 H -1.917809 0.738031 0.095859 0.342837 -0.113187 0.026268 + 6 Cl 0.271245 -0.702509 0.332624 -0.650224 1.566538 -0.751877 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 3 energy= -594.087994 + string: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.50187542 1.10822557 -0.72205289 2.000 + 2 -0.28728309 2.80133163 1.02379844 1.720 + 3 0.13333338 1.68449727 0.18418591 1.300 + 4 0.66210239 0.96424517 -2.13098594 1.300 + 5 -1.67694382 0.81559611 0.52014016 1.300 + 6 0.14535407 -0.30817806 0.30769824 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 19, 0 ) 0 + 3 ( 0, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 8, 0 ) 0 + 6 ( 21, 0 ) 0 + number of -cosmo- surface points = 76 + molecular surface = 74.111 angstrom**2 + molecular volume = 46.783 angstrom**3 + G(cav/disp) = 1.231 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 190.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 190.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -592.0817650727 2.04D+00 5.45D-01 190.0 + 2 -592.2358975334 7.07D-01 2.86D-01 190.1 + 3 -592.2583682545 2.68D-01 5.70D-02 190.2 + 4 -592.2801170663 4.94D-01 1.14D-01 190.4 + 5 -592.2996722127 1.75D-01 5.28D-02 190.5 + 6 -592.3071153135 5.75D-02 3.07D-02 190.7 + 7 -592.3087350279 2.81D-02 1.21D-02 190.9 + 8 -592.3090396283 1.16D-02 4.16D-03 191.0 + 9 -592.3090869758 4.53D-03 1.68D-03 191.3 + 10 -592.3090941047 1.79D-03 7.75D-04 191.5 + 11 -592.3090952498 7.29D-04 3.46D-04 191.8 + 12 -592.3090954448 3.02D-04 1.51D-04 192.2 + 13 -592.3090954783 1.26D-04 6.52D-05 192.6 + 14 -592.3090954862 5.32D-05 2.79D-05 192.9 + 15 -592.3090954845 2.25D-05 1.19D-05 193.2 + 16 -592.3090954855 9.51D-06 5.06D-06 193.4 + 17 -592.3090954856 4.02D-06 2.15D-06 193.6 + 18 -592.3090954859 1.71D-06 9.31D-07 193.7 + 19 -592.3090954986 7.27D-07 3.94D-07 193.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -592.3090954986 + (electrostatic) solvation energy = 592.3090954986 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -592.309095498619 + One-electron energy = -1173.498360755559 + Two-electron energy = 401.712325379086 + Nuclear repulsion energy = 171.663699282237 + COSMO energy = 7.813240595617 + + Time for solution = 3.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.1031 + 2 -26.1007 + 3 -11.2043 + 4 -10.5852 + 5 -8.0581 + 6 -8.0215 + 7 -8.0197 + 8 -2.0652 + 9 -1.4835 + 10 -1.0713 + 11 -0.9939 + 12 -0.8236 + 13 -0.6653 + 14 -0.6375 + 15 -0.5313 + 16 -0.4162 + 17 -0.2262 + 18 -0.0301 + 19 0.3095 + 20 0.3642 + 21 0.4471 + 22 0.5345 + 23 0.6287 + 24 0.6939 + 25 0.8642 + 26 0.8780 + 27 0.9098 + 28 1.1496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.483523D+00 + MO Center= -1.3D-01, 6.4D-01, 1.0D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.573087 2 F s 30 -0.380281 6 Cl s + 26 0.338574 6 Cl s 6 -0.290290 1 C s + 4 0.211937 1 C py 10 -0.166268 2 F s + 2 -0.158745 1 C s 11 0.155218 2 F s + + Vector 10 Occ=2.000000D+00 E=-1.071293D+00 + MO Center= -3.0D-01, 6.3D-01, 8.8D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.315652 1 C px 15 -0.309922 2 F s + 19 0.278954 3 H s 31 0.279371 6 Cl px + 23 -0.226979 5 H s 6 0.211162 1 C s + 34 -0.152504 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-9.939233D-01 + MO Center= -3.9D-02, 8.3D-01, 4.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.435690 2 F s 5 -0.242273 1 C pz + 19 -0.224576 3 H s 13 0.216895 2 F py + 33 -0.214861 6 Cl pz 17 0.197718 2 F py + 4 -0.183839 1 C py 30 0.169648 6 Cl s + 34 0.157147 6 Cl s 26 -0.150221 6 Cl s + + Vector 12 Occ=2.000000D+00 E=-8.236285D-01 + MO Center= -4.2D-02, 7.6D-01, 2.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.749071 1 C s 34 -0.626871 6 Cl s + 18 -0.256783 2 F pz 30 -0.253396 6 Cl s + 14 -0.244794 2 F pz 33 -0.213184 6 Cl pz + 16 -0.188956 2 F px 20 -0.189024 3 H s + 12 -0.187876 2 F px 26 0.178062 6 Cl s + + Vector 13 Occ=2.000000D+00 E=-6.653004D-01 + MO Center= 6.1D-02, 2.5D-01, 3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.729600 6 Cl s 18 -0.319543 2 F pz + 14 -0.287954 2 F pz 32 -0.278364 6 Cl py + 30 0.248757 6 Cl s 4 0.214917 1 C py + 33 0.210148 6 Cl pz 6 -0.204086 1 C s + 26 -0.192668 6 Cl s 8 0.185159 1 C py + + Vector 14 Occ=2.000000D+00 E=-6.375404D-01 + MO Center= -7.4D-02, 1.2D+00, 3.9D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.458737 2 F px 12 0.414052 2 F px + 20 0.378838 3 H s 31 -0.260730 6 Cl px + 17 0.255185 2 F py 13 0.209520 2 F py + 34 -0.202759 6 Cl s 18 -0.170718 2 F pz + 14 -0.151263 2 F pz + + Vector 15 Occ=2.000000D+00 E=-5.313347D-01 + MO Center= -1.9D-01, 7.8D-01, -7.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.376614 2 F py 32 0.346602 6 Cl py + 5 0.319018 1 C pz 13 0.313001 2 F py + 16 -0.216081 2 F px 9 0.193120 1 C pz + 12 -0.193818 2 F px 3 0.187417 1 C px + 34 -0.174919 6 Cl s 28 -0.173688 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-4.161516D-01 + MO Center= -2.2D-02, 3.1D-01, -7.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.450168 6 Cl pz 37 0.373273 6 Cl pz + 15 -0.276058 2 F s 17 0.266065 2 F py + 6 0.259924 1 C s 32 0.258177 6 Cl py + 22 0.230499 4 H s 13 0.208477 2 F py + 29 -0.202371 6 Cl pz 24 0.199081 5 H s + + Vector 17 Occ=2.000000D+00 E=-2.262145D-01 + MO Center= -9.7D-02, 7.3D-02, 6.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.765514 6 Cl px 7 -0.563526 1 C px + 31 0.453122 6 Cl px 3 -0.367404 1 C px + 37 -0.282826 6 Cl pz 24 0.264300 5 H s + 20 0.245606 3 H s 27 -0.191967 6 Cl px + 36 0.174913 6 Cl py 23 0.167136 5 H s + + Vector 18 Occ=2.000000D+00 E=-3.009256D-02 + MO Center= -2.8D-01, 4.2D-01, 3.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.196720 5 H s 34 -0.777052 6 Cl s + 36 -0.771190 6 Cl py 15 -0.502925 2 F s + 7 0.495950 1 C px 37 -0.493469 6 Cl pz + 9 0.463058 1 C pz 8 0.414251 1 C py + 18 0.373113 2 F pz 4 0.349428 1 C py + + Vector 19 Occ=0.000000D+00 E= 3.095383D-01 + MO Center= 3.8D-01, 5.1D-01, -9.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.951312 1 C s 22 -1.902575 4 H s + 34 -0.931402 6 Cl s 9 -0.832839 1 C pz + 36 -0.606519 6 Cl py 20 0.516017 3 H s + 7 0.489713 1 C px 37 0.345015 6 Cl pz + 24 0.319273 5 H s 18 0.288321 2 F pz + + Vector 20 Occ=0.000000D+00 E= 3.641654D-01 + MO Center= -7.4D-01, 3.7D-01, 2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.490032 5 H s 6 -1.536741 1 C s + 22 -1.418296 4 H s 9 -1.270722 1 C pz + 7 1.126465 1 C px 34 0.859265 6 Cl s + 36 0.825310 6 Cl py 20 -0.528772 3 H s + 18 -0.331850 2 F pz 37 -0.291691 6 Cl pz + + Vector 21 Occ=0.000000D+00 E= 4.470570D-01 + MO Center= 1.1D-01, -1.8D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.813698 1 C s 34 -5.423680 6 Cl s + 36 -2.241950 6 Cl py 37 1.897067 6 Cl pz + 20 -1.500380 3 H s 35 1.495583 6 Cl px + 8 -1.455694 1 C py 24 1.272730 5 H s + 7 1.230022 1 C px 9 1.144206 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.345176D-01 + MO Center= -4.5D-02, 1.7D-01, -1.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 6.137556 3 H s 34 -3.064741 6 Cl s + 6 -2.993951 1 C s 36 -1.927323 6 Cl py + 8 -1.582416 1 C py 9 -1.484738 1 C pz + 24 0.992212 5 H s 7 -0.867295 1 C px + 37 0.743260 6 Cl pz 15 -0.592287 2 F s + + Vector 23 Occ=0.000000D+00 E= 6.287248D-01 + MO Center= 1.6D-01, 7.6D-01, -1.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.119301 3 H s 34 -1.859468 6 Cl s + 15 -0.872446 2 F s 36 -0.624126 6 Cl py + 8 -0.572044 1 C py 24 -0.476794 5 H s + 22 -0.420070 4 H s 31 -0.420904 6 Cl px + 6 0.399944 1 C s 7 0.392829 1 C px + + Vector 24 Occ=0.000000D+00 E= 6.938874D-01 + MO Center= -4.0D-01, 7.5D-01, -6.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -2.097190 1 C py 34 -2.032552 6 Cl s + 6 1.910385 1 C s 20 1.722968 3 H s + 30 -0.945389 6 Cl s 36 -0.723785 6 Cl py + 24 -0.665759 5 H s 9 0.590774 1 C pz + 22 -0.555110 4 H s 33 0.519428 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.641807D-01 + MO Center= 3.1D-01, -1.4D-01, -1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.292626 6 Cl s 37 -1.433602 6 Cl pz + 22 -1.374661 4 H s 8 1.294234 1 C py + 20 -1.269023 3 H s 6 -1.218097 1 C s + 24 1.214405 5 H s 9 -0.862865 1 C pz + 31 -0.841836 6 Cl px 35 0.828626 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.780471D-01 + MO Center= 2.7D-01, 8.7D-02, 2.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.787912 6 Cl s 36 1.824662 6 Cl py + 20 -1.740638 3 H s 6 -1.248899 1 C s + 9 -0.968598 1 C pz 31 -0.771061 6 Cl px + 35 0.693659 6 Cl px 32 -0.498828 6 Cl py + 30 -0.495717 6 Cl s 7 -0.424366 1 C px + + Vector 27 Occ=0.000000D+00 E= 9.098391D-01 + MO Center= -2.8D-01, -1.1D-01, 3.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 6.663257 6 Cl s 20 -4.075138 3 H s + 8 2.068437 1 C py 36 1.680856 6 Cl py + 30 -1.655519 6 Cl s 24 -1.559157 5 H s + 35 -1.291754 6 Cl px 6 -0.612771 1 C s + 32 0.602042 6 Cl py 33 -0.558286 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 1.149573D+00 + MO Center= -3.7D-01, 6.9D-01, -6.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.938386 1 C pz 24 -2.871876 5 H s + 22 2.732728 4 H s 7 -2.584379 1 C px + 6 1.522403 1 C s 15 -0.802954 2 F s + 30 -0.665515 6 Cl s 3 0.646633 1 C px + 5 -0.645194 1 C pz 20 -0.601871 3 H s + + + center of mass + -------------- + x = -0.10560790 y = 0.85858411 z = 0.29145842 + + moments of inertia (a.u.) + ------------------ + 149.261169346195 17.783178014012 -0.172010325288 + 17.783178014012 36.357147294648 -22.974084208728 + -0.172010325288 -22.974084208728 128.611516358957 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.46 2.00 0.46 2.76 0.59 0.66 + 2 F 9 9.25 1.99 0.45 2.58 1.51 2.71 + 3 H 1 0.86 0.83 0.03 + 4 H 1 0.81 0.47 0.34 + 5 H 1 1.45 0.66 0.79 + 6 Cl 17 17.16 2.00 1.96 5.92 1.14 3.23 1.09 1.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 0.660428 0.000000 -4.007289 + 1 0 1 0 -0.404956 0.000000 30.086650 + 1 0 0 1 -0.417415 0.000000 8.686079 + + 2 2 0 0 -22.337490 0.000000 5.881528 + 2 1 1 0 1.754703 0.000000 -11.846318 + 2 1 0 1 -0.464594 0.000000 -1.971087 + 2 0 2 0 -23.707398 0.000000 84.043163 + 2 0 1 1 -0.295569 0.000000 18.078458 + 2 0 0 2 -21.017799 0.000000 19.016732 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.501875 1.108226 -0.722053 1.633113 -1.536981 3.019315 + 2 F -0.287283 2.801332 1.023798 0.062707 -1.301569 -0.829665 + 3 H 0.133333 1.684497 0.184186 -0.746358 -0.538544 -0.401225 + 4 H 0.662102 0.964245 -2.130986 0.003001 -0.147465 0.161222 + 5 H -1.676944 0.815596 0.520140 0.561768 -0.087738 -0.038122 + 6 Cl 0.145354 -0.308178 0.307698 -1.514231 3.612298 -1.911526 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 4 energy= -592.309095 + string: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48858845 0.92901663 -0.73364591 2.000 + 2 0.73979414 3.78822981 1.81557316 1.720 + 3 -0.19787040 2.21739710 0.02528912 1.300 + 4 0.66199115 0.96435968 -2.13098449 1.300 + 5 -1.72116157 0.83212357 0.46465978 1.300 + 6 0.54119149 -0.73517774 0.74197278 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 23, 0 ) 0 + 3 ( 1, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 9, 0 ) 0 + 6 ( 23, 0 ) 0 + number of -cosmo- surface points = 87 + molecular surface = 85.892 angstrom**2 + molecular volume = 53.610 angstrom**3 + G(cav/disp) = 1.289 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 194.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 194.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -594.2974969497 4.19D+00 1.10D+00 194.1 + 2 -594.8918178424 1.68D+00 8.17D-01 194.2 + 3 -594.9470705742 7.40D-01 4.33D-01 194.3 + 4 -594.9557407474 3.03D-01 1.59D-01 194.4 + 5 -594.9569994660 2.85D-02 8.82D-03 194.4 + 6 -594.9571168909 1.13D-03 3.54D-04 194.6 + 7 -594.9571171121 1.27D-04 5.99D-05 194.8 + 8 -594.9571171114 1.92D-05 9.65D-06 195.0 + 9 -594.9571171155 2.95D-06 1.50D-06 195.1 + 10 -594.9571171097 4.72D-07 2.36D-07 195.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -594.9571171097 + (electrostatic) solvation energy = 594.9571171097 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -594.957117109712 + One-electron energy = -1087.494908405263 + Two-electron energy = 361.251414537568 + Nuclear repulsion energy = 124.044416422888 + COSMO energy = 7.241960335095 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0473 + 2 -25.8255 + 3 -11.0607 + 4 -10.4705 + 5 -7.9369 + 6 -7.9261 + 7 -7.9246 + 8 -1.3948 + 9 -1.2673 + 10 -0.8785 + 11 -0.7932 + 12 -0.6661 + 13 -0.5431 + 14 -0.4071 + 15 -0.3700 + 16 -0.3597 + 17 -0.3537 + 18 -0.2710 + 19 0.2929 + 20 0.3865 + 21 0.3963 + 22 0.6122 + 23 0.6911 + 24 0.8072 + 25 0.8292 + 26 0.8563 + 27 0.9217 + 28 1.2488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.394789D+00 + MO Center= -1.5D-02, 2.7D-01, 1.2D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.403732 1 C s 30 0.400541 6 Cl s + 26 -0.314040 6 Cl s 15 0.195368 2 F s + 1 -0.165806 1 C s 2 0.163796 1 C s + + Vector 9 Occ=2.000000D+00 E=-1.267258D+00 + MO Center= 3.5D-01, 1.8D+00, 8.6D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.775459 2 F s 10 -0.241084 2 F s + 11 0.220797 2 F s 6 -0.170935 1 C s + 30 -0.155899 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.785361D-01 + MO Center= -1.1D-02, 2.5D-01, 1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.525464 6 Cl s 6 -0.471264 1 C s + 30 0.385539 6 Cl s 26 -0.302778 6 Cl s + 4 -0.197608 1 C py 19 -0.194510 3 H s + 23 -0.151988 5 H s + + Vector 11 Occ=2.000000D+00 E=-7.931525D-01 + MO Center= -2.1D-02, 3.3D-01, -3.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.266612 1 C s 3 0.264377 1 C px + 7 0.250037 1 C px 5 -0.222801 1 C pz + 21 0.212632 4 H s 9 -0.194057 1 C pz + 31 0.187333 6 Cl px 33 -0.179906 6 Cl pz + 23 -0.168669 5 H s 34 -0.165338 6 Cl s + + Vector 12 Occ=2.000000D+00 E=-6.660628D-01 + MO Center= 1.2D-01, 2.2D-01, 1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.352930 6 Cl s 4 0.295701 1 C py + 33 0.280436 6 Cl pz 31 0.269425 6 Cl px + 8 0.240209 1 C py 19 0.156647 3 H s + + Vector 13 Occ=2.000000D+00 E=-5.431136D-01 + MO Center= -4.6D-02, -3.2D-02, -3.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.445481 6 Cl py 34 -0.327342 6 Cl s + 5 0.235104 1 C pz 9 0.223950 1 C pz + 36 0.223237 6 Cl py 28 -0.209990 6 Cl py + 33 -0.188022 6 Cl pz 3 0.186938 1 C px + 4 -0.172548 1 C py 7 0.153559 1 C px + + Vector 14 Occ=2.000000D+00 E=-4.070660D-01 + MO Center= 2.9D-01, 8.6D-01, 5.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.347217 2 F pz 33 0.337978 6 Cl pz + 37 0.308889 6 Cl pz 14 0.294013 2 F pz + 20 -0.284553 3 H s 36 0.261442 6 Cl py + 32 0.189179 6 Cl py 16 0.187292 2 F px + 12 0.158264 2 F px 22 0.157577 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.700202D-01 + MO Center= 3.8D-01, 1.9D+00, 9.3D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.526015 2 F px 12 0.415850 2 F px + 18 -0.339172 2 F pz 14 -0.268585 2 F pz + + Vector 16 Occ=2.000000D+00 E=-3.597415D-01 + MO Center= 2.6D-01, 9.5D-01, 6.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.420830 2 F py 35 0.412267 6 Cl px + 31 0.375965 6 Cl px 13 0.335524 2 F py + 6 0.204779 1 C s 27 -0.170114 6 Cl px + 7 -0.151578 1 C px + + Vector 17 Occ=2.000000D+00 E=-3.537364D-01 + MO Center= 3.1D-01, 1.1D+00, 6.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.445552 2 F py 13 0.348294 2 F py + 37 0.263234 6 Cl pz 35 -0.248626 6 Cl px + 33 0.246482 6 Cl pz 31 -0.227887 6 Cl px + 16 -0.219489 2 F px 7 0.179642 1 C px + 12 -0.175330 2 F px 32 0.167024 6 Cl py + + Vector 18 Occ=2.000000D+00 E=-2.709512D-01 + MO Center= 9.1D-02, 6.6D-01, 3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.350770 1 C s 8 0.346148 1 C py + 18 0.338315 2 F pz 36 -0.316470 6 Cl py + 35 -0.312816 6 Cl px 14 0.266147 2 F pz + 7 0.261667 1 C px 9 0.249151 1 C pz + 24 -0.247386 5 H s 32 -0.241811 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 2.928668D-01 + MO Center= -2.4D-01, 4.0D-01, -4.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.978524 1 C s 24 -1.338022 5 H s + 22 -1.245152 4 H s 37 0.348324 6 Cl pz + 9 -0.345266 1 C pz 20 0.309053 3 H s + 8 -0.270805 1 C py 7 -0.264021 1 C px + 34 -0.224094 6 Cl s 30 0.187340 6 Cl s + + Vector 20 Occ=0.000000D+00 E= 3.864698D-01 + MO Center= -3.5D-01, 3.3D-01, -2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.398024 5 H s 22 2.272171 4 H s + 9 2.035525 1 C pz 6 1.322949 1 C s + 7 -1.206168 1 C px 34 -0.933863 6 Cl s + 36 -0.560265 6 Cl py 37 0.441145 6 Cl pz + 35 0.405649 6 Cl px 8 -0.392043 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.963491D-01 + MO Center= 1.7D-01, -1.1D-01, 7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.977304 1 C s 34 -2.676318 6 Cl s + 7 1.477689 1 C px 36 -1.484847 6 Cl py + 37 1.327273 6 Cl pz 24 1.221445 5 H s + 35 0.896873 6 Cl px 8 -0.836288 1 C py + 22 -0.815922 4 H s 20 -0.644369 3 H s + + Vector 22 Occ=0.000000D+00 E= 6.121916D-01 + MO Center= -2.8D-02, 6.6D-01, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.950357 3 H s 6 -2.289025 1 C s + 8 -2.002174 1 C py 9 -0.785508 1 C pz + 37 0.700940 6 Cl pz 15 -0.669728 2 F s + 34 -0.529892 6 Cl s 36 -0.484130 6 Cl py + 35 0.432703 6 Cl px 30 -0.401395 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 6.911222D-01 + MO Center= -2.7D-01, 4.2D-01, -4.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.104085 6 Cl s 34 -0.991050 6 Cl s + 8 0.877660 1 C py 24 0.692237 5 H s + 36 -0.580051 6 Cl py 37 0.501575 6 Cl pz + 33 -0.470539 6 Cl pz 22 0.392452 4 H s + 35 0.379434 6 Cl px 4 -0.330481 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.071595D-01 + MO Center= 7.6D-02, -6.4D-01, 2.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.888656 6 Cl s 20 -1.637583 3 H s + 8 1.267511 1 C py 32 0.973797 6 Cl py + 30 -0.934080 6 Cl s 36 -0.587917 6 Cl py + 37 -0.542806 6 Cl pz 6 0.496192 1 C s + 35 -0.487358 6 Cl px 15 0.336293 2 F s + + Vector 25 Occ=0.000000D+00 E= 8.291574D-01 + MO Center= 5.5D-01, -3.6D-01, 1.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.112441 6 Cl px 31 1.065195 6 Cl px + 37 0.759303 6 Cl pz 22 0.627487 4 H s + 34 -0.617629 6 Cl s 33 -0.429904 6 Cl pz + 24 -0.419146 5 H s 8 -0.386109 1 C py + 30 0.357681 6 Cl s 27 -0.300305 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.562561D-01 + MO Center= 2.9D-01, 6.3D-02, 7.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.230569 6 Cl s 20 -1.592117 3 H s + 36 1.030819 6 Cl py 30 -1.022578 6 Cl s + 8 0.962957 1 C py 33 -0.910008 6 Cl pz + 37 0.437479 6 Cl pz 9 -0.364417 1 C pz + 31 -0.330415 6 Cl px 32 -0.317656 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.217061D-01 + MO Center= -3.5D-01, 5.7D-01, -3.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.202643 3 H s 24 -0.876198 5 H s + 34 0.714262 6 Cl s 35 -0.638471 6 Cl px + 22 -0.610104 4 H s 7 0.590164 1 C px + 8 0.481173 1 C py 19 -0.460803 3 H s + 3 -0.458358 1 C px 30 -0.440534 6 Cl s + + Vector 28 Occ=0.000000D+00 E= 1.248835D+00 + MO Center= -1.6D-01, 4.3D-01, -3.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.129545 1 C pz 34 -2.107764 6 Cl s + 22 1.652300 4 H s 36 -0.962935 6 Cl py + 5 -0.872316 1 C pz 6 0.875511 1 C s + 8 -0.819901 1 C py 37 0.731399 6 Cl pz + 23 -0.575331 5 H s 30 0.549654 6 Cl s + + + center of mass + -------------- + x = 0.37468530 y = 0.89077878 z = 0.72446394 + + moments of inertia (a.u.) + ------------------ + 310.664089556855 -9.614517925063 -22.900795600920 + -9.614517925063 74.205258506740 -57.266453781412 + -22.900795600920 -57.266453781412 271.029789931671 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.15 1.99 0.42 2.23 0.94 1.57 + 2 F 9 9.81 1.98 0.42 2.49 1.56 3.36 + 3 H 1 0.62 0.55 0.07 + 4 H 1 0.69 0.49 0.20 + 5 H 1 0.74 0.53 0.22 + 6 Cl 17 16.98 2.00 1.96 5.91 1.12 3.24 0.90 1.85 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.713530 0.000000 11.669831 + 1 0 1 0 -2.397511 0.000000 31.184027 + 1 0 0 1 -1.589418 0.000000 22.910785 + + 2 2 0 0 -19.990216 0.000000 14.776852 + 2 1 1 0 -1.769199 0.000000 14.502749 + 2 1 0 1 -2.859302 0.000000 18.849947 + 2 0 2 0 -31.551003 0.000000 150.062134 + 2 0 1 1 -5.071172 0.000000 46.925363 + 2 0 0 2 -22.438288 0.000000 47.012716 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.488588 0.929017 -0.733646 0.307349 -0.140495 0.609579 + 2 F 0.739794 3.788230 1.815573 -0.027607 -0.072755 -0.071023 + 3 H -0.197870 2.217397 0.025289 -0.094992 -0.420822 -0.132820 + 4 H 0.661991 0.964360 -2.130984 0.005613 -0.039877 0.159650 + 5 H -1.721162 0.832124 0.464660 0.303006 -0.065611 -0.003790 + 6 Cl 0.541191 -0.735178 0.741973 -0.493368 0.739560 -0.561596 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 5 energy= -594.957117 + string: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.45285324 0.77988880 -0.71142130 2.000 + 2 1.24879948 4.95836568 2.46992735 1.720 + 3 -0.19274184 2.36437832 0.14227718 1.300 + 4 0.63764760 0.97544861 -2.22887695 1.300 + 5 -1.99765233 0.85459272 0.17345006 1.300 + 6 0.94431462 -1.51182585 1.15273408 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 6, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 12, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 107 + molecular surface = 101.371 angstrom**2 + molecular volume = 62.711 angstrom**3 + G(cav/disp) = 1.367 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 195.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 195.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1875734861 2.99D+00 9.83D-01 195.5 + 2 -595.4872827723 1.48D+00 6.11D-01 195.6 + 3 -595.5260608365 6.15D-01 2.89D-01 195.7 + 4 -595.5309786953 2.25D-01 9.84D-02 195.7 + 5 -595.5317416034 9.85D-03 4.49D-03 195.9 + 6 -595.5317614699 1.19D-03 8.74D-04 196.0 + 7 -595.5317617775 2.05D-04 1.53D-04 196.2 + 8 -595.5317617867 3.59D-05 2.67D-05 196.4 + 9 -595.5317617926 6.27D-06 4.65D-06 196.6 + 10 -595.5317617950 1.10D-06 8.14D-07 196.8 + 11 -595.5317617922 1.98D-07 1.44D-07 196.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5317617922 + (electrostatic) solvation energy = 595.5317617922 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.531761792206 + One-electron energy = -1025.985849108830 + Two-electron energy = 330.701294229677 + Nuclear repulsion energy = 92.950252146770 + COSMO energy = 6.802540940176 + + Time for solution = 1.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0748 + 2 -25.8008 + 3 -11.1607 + 4 -10.4736 + 5 -7.9379 + 6 -7.9334 + 7 -7.9331 + 8 -1.2288 + 9 -1.1598 + 10 -0.9392 + 11 -0.7080 + 12 -0.5776 + 13 -0.5152 + 14 -0.4382 + 15 -0.4094 + 16 -0.3396 + 17 -0.3390 + 18 -0.3223 + 19 0.2433 + 20 0.2996 + 21 0.3825 + 22 0.4475 + 23 0.7447 + 24 0.8113 + 25 0.8260 + 26 0.8450 + 27 0.9070 + 28 0.9978 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.228780D+00 + MO Center= 6.6D-01, 2.6D+00, 1.3D+00, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828094 2 F s 10 -0.252759 2 F s + 11 0.228509 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.159844D+00 + MO Center= 1.6D-01, -2.1D-01, 2.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.447852 6 Cl s 6 0.430721 1 C s + 26 -0.351753 6 Cl s 34 0.291608 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.392321D-01 + MO Center= 3.0D-03, 8.5D-02, 1.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.490325 1 C s 34 -0.416994 6 Cl s + 30 -0.376444 6 Cl s 26 0.303380 6 Cl s + 1 -0.157551 1 C s 2 0.156923 1 C s + 19 0.153426 3 H s + + Vector 11 Occ=2.000000D+00 E=-7.080221D-01 + MO Center= -1.1D-01, 3.7D-01, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.283341 1 C px 5 -0.268252 1 C pz + 7 0.262580 1 C px 9 -0.248577 1 C pz + 21 0.237744 4 H s 23 -0.188966 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.776154D-01 + MO Center= 5.1D-02, 1.1D-01, 9.4D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.317560 1 C py 8 0.273649 1 C py + 33 0.250148 6 Cl pz 31 0.232757 6 Cl px + 19 0.209131 3 H s 37 0.157193 6 Cl pz + 34 0.154949 6 Cl s 35 0.150432 6 Cl px + + Vector 13 Occ=2.000000D+00 E=-5.152328D-01 + MO Center= 1.8D-01, -4.0D-01, 2.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.455995 6 Cl py 36 0.303757 6 Cl py + 9 0.231093 1 C pz 28 -0.212387 6 Cl py + 34 -0.204922 6 Cl s 5 0.198375 1 C pz + 3 0.181234 1 C px 7 0.161862 1 C px + + Vector 14 Occ=2.000000D+00 E=-4.381858D-01 + MO Center= 4.6D-01, -7.2D-01, 5.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.413066 6 Cl px 33 -0.413945 6 Cl pz + 35 0.379404 6 Cl px 37 -0.375702 6 Cl pz + 27 -0.190611 6 Cl px 29 0.190997 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.093804D-01 + MO Center= 2.8D-01, -2.4D-01, 4.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.336407 6 Cl px 35 0.310782 6 Cl px + 32 0.296074 6 Cl py 36 0.291283 6 Cl py + 33 0.254031 6 Cl pz 37 0.227097 6 Cl pz + 20 -0.197193 3 H s 27 -0.154372 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.396349D-01 + MO Center= 6.6D-01, 2.6D+00, 1.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.513721 2 F px 12 0.406148 2 F px + 18 -0.384235 2 F pz 14 -0.303497 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.390362D-01 + MO Center= 6.6D-01, 2.6D+00, 1.3D+00, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.484881 2 F py 13 0.383087 2 F py + 18 -0.303947 2 F pz 16 -0.297365 2 F px + 14 -0.240544 2 F pz 12 -0.235268 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.222788D-01 + MO Center= 5.8D-01, 2.4D+00, 1.2D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.387723 2 F py 18 0.384474 2 F pz + 20 -0.349195 3 H s 13 0.313764 2 F py + 6 0.309799 1 C s 14 0.310115 2 F pz + 8 0.235992 1 C py 16 0.230004 2 F px + 12 0.184953 2 F px + + Vector 19 Occ=0.000000D+00 E= 2.433144D-01 + MO Center= 9.2D-02, -1.1D-01, 9.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.319155 1 C s 34 -0.922717 6 Cl s + 36 -0.820571 6 Cl py 9 0.726407 1 C pz + 8 -0.694976 1 C py 37 0.657858 6 Cl pz + 7 0.534956 1 C px 35 0.474080 6 Cl px + 20 -0.251158 3 H s 4 -0.207003 1 C py + + Vector 20 Occ=0.000000D+00 E= 2.996102D-01 + MO Center= -3.3D-01, 4.6D-01, -5.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.016344 1 C s 24 -1.366142 5 H s + 22 -1.320469 4 H s 9 -0.385354 1 C pz + 7 -0.340072 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.825220D-01 + MO Center= -4.9D-01, 5.2D-01, -5.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.329571 5 H s 22 2.139675 4 H s + 7 -1.584087 1 C px 9 1.517354 1 C pz + 6 0.429405 1 C s 20 -0.359295 3 H s + 3 -0.203568 1 C px 5 0.165450 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.474954D-01 + MO Center= -6.9D-02, 1.0D+00, -9.7D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.312764 3 H s 6 -1.503153 1 C s + 8 -1.246077 1 C py 7 -0.499494 1 C px + 22 0.457671 4 H s 24 -0.361922 5 H s + 9 -0.333690 1 C pz 30 -0.310816 6 Cl s + 4 -0.218271 1 C py 15 -0.205916 2 F s + + Vector 23 Occ=0.000000D+00 E= 7.447096D-01 + MO Center= 6.2D-01, -1.0D+00, 7.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.832436 6 Cl s 30 -1.648988 6 Cl s + 20 -0.491227 3 H s 32 0.472834 6 Cl py + 8 0.407542 1 C py 26 0.355680 6 Cl s + 31 -0.246860 6 Cl px 33 -0.245989 6 Cl pz + 36 -0.223221 6 Cl py 6 0.196163 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.113177D-01 + MO Center= 4.1D-01, -6.9D-01, 5.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.848649 6 Cl pz 37 -0.852101 6 Cl pz + 35 -0.570434 6 Cl px 31 0.562823 6 Cl px + 32 0.554266 6 Cl py 36 -0.447127 6 Cl py + 6 -0.262334 1 C s 29 -0.242631 6 Cl pz + 19 0.209533 3 H s 27 -0.160697 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.260123D-01 + MO Center= 5.1D-01, -8.2D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.001813 6 Cl px 31 0.977995 6 Cl px + 37 0.763943 6 Cl pz 33 -0.734973 6 Cl pz + 27 -0.277037 6 Cl px 24 -0.268333 5 H s + 29 0.208496 6 Cl pz 22 0.196670 4 H s + + Vector 26 Occ=0.000000D+00 E= 8.449841D-01 + MO Center= 4.5D-01, -4.9D-01, 5.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.509369 6 Cl s 36 1.450625 6 Cl py + 30 -1.001787 6 Cl s 32 -0.971293 6 Cl py + 6 -0.654488 1 C s 35 -0.617593 6 Cl px + 37 -0.608928 6 Cl pz 9 -0.532725 1 C pz + 33 0.327118 6 Cl pz 31 0.323851 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.070243D-01 + MO Center= -2.7D-01, 1.4D-01, -3.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.728402 1 C py 34 0.615488 6 Cl s + 37 -0.574417 6 Cl pz 7 0.504139 1 C px + 22 -0.485149 4 H s 35 -0.473398 6 Cl px + 24 -0.460882 5 H s 30 -0.441325 6 Cl s + 3 -0.438785 1 C px 5 -0.428971 1 C pz + + Vector 28 Occ=0.000000D+00 E= 9.978427D-01 + MO Center= -3.4D-01, 6.3D-01, -5.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.532963 1 C py 34 0.835506 6 Cl s + 4 -0.735091 1 C py 20 -0.622995 3 H s + 9 -0.523558 1 C pz 6 0.512772 1 C s + 5 0.491370 1 C pz 37 -0.379757 6 Cl pz + 19 -0.376095 3 H s 3 0.372661 1 C px + + + center of mass + -------------- + x = 0.72107740 y = 0.79605063 z = 1.11274779 + + moments of inertia (a.u.) + ------------------ + 605.990107532018 -22.322564355332 -43.364861796530 + -22.322564355332 119.941916076439 -102.255352415044 + -43.364861796530 -102.255352415044 549.785883121426 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.01 1.99 0.38 1.76 1.16 1.73 + 2 F 9 9.86 1.98 0.41 2.47 1.59 3.40 + 3 H 1 0.70 0.50 0.20 + 4 H 1 0.66 0.49 0.17 + 5 H 1 0.65 0.51 0.14 + 6 Cl 17 17.12 2.00 1.96 5.91 1.11 3.04 0.86 2.24 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.550707 0.000000 23.022678 + 1 0 1 0 -3.415200 0.000000 27.798004 + 1 0 0 1 -2.678243 0.000000 35.644148 + + 2 2 0 0 -20.795867 0.000000 34.859728 + 2 1 1 0 -5.327209 0.000000 27.798221 + 2 1 0 1 -4.169121 0.000000 46.403101 + 2 0 2 0 -41.961590 0.000000 271.045480 + 2 0 1 1 -10.562014 0.000000 75.576257 + 2 0 0 2 -25.055214 0.000000 85.549341 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.452853 0.779889 -0.711421 -0.057531 0.015965 0.022674 + 2 F 1.248799 4.958366 2.469927 0.001486 -0.001016 0.000876 + 3 H -0.192742 2.364378 0.142277 -0.071377 -0.115019 -0.066618 + 4 H 0.637648 0.975449 -2.228877 0.000210 0.007886 0.090106 + 5 H -1.997652 0.854593 0.173450 0.179961 0.025167 0.002626 + 6 Cl 0.944315 -1.511826 1.152734 -0.052750 0.067016 -0.049664 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 6 energy= -595.531762 + string: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.45116293 0.77777119 -0.70987774 2.000 + 2 1.28508581 5.72143605 2.64685778 1.720 + 3 0.09303857 2.50920461 0.48157968 1.300 + 4 0.51913799 1.02750353 -2.43501522 1.300 + 5 -2.42704789 0.91331694 -0.31370513 1.300 + 6 1.13198820 -2.12308530 1.29359389 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 30, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 15, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 118 + molecular surface = 111.206 angstrom**2 + molecular volume = 68.349 angstrom**3 + G(cav/disp) = 1.416 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 197.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 197.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.4722436554 1.68D+00 5.75D-01 197.1 + 2 -595.5997888665 8.77D-01 3.61D-01 197.2 + 3 -595.6191418587 2.87D-01 1.20D-01 197.3 + 4 -595.6213558792 8.33D-02 3.37D-02 197.4 + 5 -595.6216199402 7.87D-03 5.54D-03 197.5 + 6 -595.6216382619 1.40D-03 1.19D-03 197.7 + 7 -595.6216388132 3.16D-04 2.73D-04 197.9 + 8 -595.6216388467 7.23D-05 6.25D-05 198.1 + 9 -595.6216388518 1.66D-05 1.43D-05 198.3 + 10 -595.6216388517 3.80D-06 3.29D-06 198.5 + 11 -595.6216388584 8.76D-07 7.63D-07 198.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.6216388584 + (electrostatic) solvation energy = 595.6216388584 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.621638858420 + One-electron energy = -998.231120823292 + Two-electron energy = 316.907036390779 + Nuclear repulsion energy = 79.199153046303 + COSMO energy = 6.503292527790 + + Time for solution = 1.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0868 + 2 -25.7993 + 3 -11.2415 + 4 -10.4776 + 5 -7.9412 + 6 -7.9382 + 7 -7.9381 + 8 -1.2272 + 9 -1.0751 + 10 -0.9273 + 11 -0.6405 + 12 -0.5509 + 13 -0.4877 + 14 -0.4425 + 15 -0.4339 + 16 -0.3385 + 17 -0.3383 + 18 -0.3241 + 19 0.1297 + 20 0.2985 + 21 0.3567 + 22 0.3626 + 23 0.7227 + 24 0.7976 + 25 0.7992 + 26 0.8556 + 27 0.9496 + 28 1.0135 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.227156D+00 + MO Center= 6.8D-01, 3.0D+00, 1.4D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.834015 2 F s 10 -0.253836 2 F s + 11 0.228676 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.075061D+00 + MO Center= 4.0D-01, -7.4D-01, 4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.518751 6 Cl s 34 0.428535 6 Cl s + 26 -0.412442 6 Cl s 6 0.291277 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.272520D-01 + MO Center= -1.0D-01, 2.2D-01, -1.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.581713 1 C s 34 -0.301990 6 Cl s + 30 -0.269936 6 Cl s 26 0.223420 6 Cl s + 1 -0.186381 1 C s 2 0.186184 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.404596D-01 + MO Center= -2.7D-01, 4.1D-01, -5.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.302334 1 C px 5 -0.257393 1 C pz + 7 0.247276 1 C px 21 0.235383 4 H s + 9 -0.211427 1 C pz 23 -0.204817 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.508687D-01 + MO Center= -1.3D-01, 4.7D-01, -9.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.225772 1 C pz 19 0.219998 3 H s + 4 0.212467 1 C py 9 0.203650 1 C pz + 3 0.202408 1 C px 8 0.197192 1 C py + 20 0.192516 3 H s 7 0.178589 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.876808D-01 + MO Center= 3.8D-01, -6.9D-01, 4.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.342556 6 Cl py 36 0.269288 6 Cl py + 33 -0.266689 6 Cl pz 31 -0.217273 6 Cl px + 37 -0.211924 6 Cl pz 8 -0.202505 1 C py + 4 -0.190811 1 C py 35 -0.173659 6 Cl px + 28 -0.161971 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.424604D-01 + MO Center= 5.7D-01, -1.1D+00, 6.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.454784 6 Cl px 35 0.411399 6 Cl px + 33 -0.380612 6 Cl pz 37 -0.343731 6 Cl pz + 27 -0.210525 6 Cl px 29 0.176179 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.339099D-01 + MO Center= 5.0D-01, -8.5D-01, 6.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.392053 6 Cl py 36 0.357945 6 Cl py + 33 0.309533 6 Cl pz 37 0.281973 6 Cl pz + 31 0.268077 6 Cl px 35 0.244225 6 Cl px + 28 -0.181287 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.384997D-01 + MO Center= 6.8D-01, 3.0D+00, 1.4D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.475109 2 F px 18 -0.423597 2 F pz + 12 0.375299 2 F px 14 -0.334602 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.383091D-01 + MO Center= 6.8D-01, 3.0D+00, 1.4D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.393887 2 F px 17 -0.380789 2 F py + 18 0.342249 2 F pz 12 0.311214 2 F px + 13 -0.300937 2 F py 14 0.270389 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.241189D-01 + MO Center= 6.3D-01, 2.9D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.482644 2 F py 13 0.383368 2 F py + 18 0.328836 2 F pz 20 -0.284639 3 H s + 14 0.261227 2 F pz 6 0.247655 1 C s + 16 0.180542 2 F px 8 0.177681 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.296990D-01 + MO Center= 7.1D-02, -1.9D-01, 2.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.784816 1 C s 8 -0.642308 1 C py + 36 -0.519657 6 Cl py 37 0.374781 6 Cl pz + 34 -0.370380 6 Cl s 9 0.363855 1 C pz + 35 0.296743 6 Cl px 4 -0.279471 1 C py + 7 0.278598 1 C px 32 -0.240032 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.984620D-01 + MO Center= -5.6D-01, 5.1D-01, -6.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.824990 1 C s 24 -1.379678 5 H s + 22 -1.241019 4 H s 9 -0.530265 1 C pz + 7 -0.485122 1 C px 8 0.224961 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.566559D-01 + MO Center= -2.1D-01, 8.2D-01, -4.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.266451 4 H s 24 1.203672 5 H s + 7 1.190798 1 C px 20 -1.151924 3 H s + 6 0.758432 1 C s 8 0.576468 1 C py + 9 -0.282708 1 C pz 3 0.231919 1 C px + 4 0.153477 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.626327D-01 + MO Center= -2.3D-01, 9.0D-01, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.300107 3 H s 22 -1.253958 4 H s + 9 -1.159837 1 C pz 24 1.055154 5 H s + 6 -0.649200 1 C s 7 0.620798 1 C px + 8 -0.539710 1 C py 5 -0.226388 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.227148D-01 + MO Center= 7.4D-01, -1.4D+00, 8.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.703098 6 Cl s 34 -1.694833 6 Cl s + 32 -0.393214 6 Cl py 26 -0.383100 6 Cl s + 36 0.261134 6 Cl py 33 0.242059 6 Cl pz + 31 0.204126 6 Cl px 8 -0.179692 1 C py + 37 -0.154270 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 7.976455D-01 + MO Center= 5.0D-01, -9.4D-01, 5.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.976883 6 Cl px 35 -0.892543 6 Cl px + 33 -0.604526 6 Cl pz 37 0.554716 6 Cl pz + 7 -0.302912 1 C px 27 -0.282274 6 Cl px + 9 0.221066 1 C pz 23 -0.201149 5 H s + 21 0.190425 4 H s 29 0.174755 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 7.992342D-01 + MO Center= 4.3D-01, -8.7D-01, 4.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.853305 6 Cl pz 37 -0.838681 6 Cl pz + 32 0.575517 6 Cl py 36 -0.458267 6 Cl py + 35 -0.442515 6 Cl px 31 0.433041 6 Cl px + 9 -0.282173 1 C pz 29 -0.245696 6 Cl pz + 5 0.234084 1 C pz 19 0.191802 3 H s + + Vector 26 Occ=0.000000D+00 E= 8.556255D-01 + MO Center= 3.3D-01, -5.2D-01, 3.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.311970 6 Cl py 34 1.161349 6 Cl s + 32 -0.943967 6 Cl py 30 -0.778276 6 Cl s + 9 -0.659980 1 C pz 8 0.644285 1 C py + 35 -0.469900 6 Cl px 37 -0.445015 6 Cl pz + 7 -0.432821 1 C px 5 0.305957 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.496177D-01 + MO Center= -1.4D-01, -1.1D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.831610 1 C py 37 -0.632991 6 Cl pz + 35 -0.559439 6 Cl px 34 0.534959 6 Cl s + 9 0.490542 1 C pz 7 0.478353 1 C px + 33 0.450195 6 Cl pz 4 -0.443562 1 C py + 19 -0.434649 3 H s 5 -0.428638 1 C pz + + Vector 28 Occ=0.000000D+00 E= 1.013537D+00 + MO Center= 7.8D-02, 1.4D-01, -4.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.447456 1 C px 9 -1.205803 1 C pz + 24 0.553675 5 H s 5 0.542233 1 C pz + 3 -0.538616 1 C px 21 -0.538728 4 H s + 37 0.526694 6 Cl pz 22 -0.522814 4 H s + 35 -0.436012 6 Cl px 33 -0.354292 6 Cl pz + + + center of mass + -------------- + x = 0.82265945 y = 0.69972276 z = 1.22796419 + + moments of inertia (a.u.) + ------------------ + 861.203011331126 -10.260192683953 -49.515506289136 + -10.260192683953 138.093922863765 -124.172526444395 + -49.515506289136 -124.172526444395 799.414340624865 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.68 1.99 0.37 1.49 1.19 1.64 + 2 F 9 9.88 1.98 0.41 2.47 1.59 3.42 + 3 H 1 0.73 0.42 0.32 + 4 H 1 0.69 0.47 0.22 + 5 H 1 0.69 0.46 0.23 + 6 Cl 17 17.32 2.00 1.96 5.91 1.11 2.95 0.90 2.50 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.852900 0.000000 26.287723 + 1 0 1 0 -3.827379 0.000000 24.517127 + 1 0 0 1 -3.201724 0.000000 39.286409 + + 2 2 0 0 -21.026700 0.000000 44.036774 + 2 1 1 0 -6.172773 0.000000 21.761395 + 2 1 0 1 -4.018475 0.000000 56.970313 + 2 0 2 0 -50.637777 0.000000 383.056411 + 2 0 1 1 -13.142905 0.000000 84.712623 + 2 0 0 2 -26.147962 0.000000 100.783440 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.451163 0.777771 -0.709878 -0.025848 -0.065718 -0.082878 + 2 F 1.285086 5.721436 2.646858 0.003728 0.010539 0.007975 + 3 H 0.093039 2.509205 0.481580 -0.011278 0.021498 0.013384 + 4 H 0.519138 1.027504 -2.435015 0.005606 0.021242 0.019812 + 5 H -2.427048 0.913317 -0.313705 0.012021 0.032117 0.021232 + 6 Cl 1.131988 -2.123085 1.293594 0.015771 -0.019678 0.020475 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 7 energy= -595.621639 + string: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.45091422 0.77758864 -0.70939748 2.000 + 2 1.70767750 6.78713618 3.33581464 1.720 + 3 0.27447581 2.83780557 0.64310015 1.300 + 4 0.48222402 0.98914712 -2.59194436 1.300 + 5 -2.60732081 0.84702319 -0.62141432 1.300 + 6 1.56006131 -2.68046787 1.52661831 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 16, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 123 + molecular surface = 122.975 angstrom**2 + molecular volume = 74.553 angstrom**3 + G(cav/disp) = 1.475 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 198.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 198.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.4838663248 8.91D-01 2.49D-01 198.9 + 2 -595.5339450409 3.01D-01 1.10D-01 198.9 + 3 -595.5413828097 1.45D-01 4.37D-02 199.0 + 4 -595.5424458044 1.29D-02 8.19D-03 199.1 + 5 -595.5425161397 2.67D-03 2.27D-03 199.3 + 6 -595.5425191299 7.92D-04 6.74D-04 199.6 + 7 -595.5425193972 2.37D-04 2.01D-04 199.8 + 8 -595.5425194221 7.10D-05 6.01D-05 200.1 + 9 -595.5425194204 2.13D-05 1.80D-05 200.3 + 10 -595.5425194249 6.41D-06 5.39D-06 200.5 + 11 -595.5425194182 1.92D-06 1.63D-06 200.7 + 12 -595.5425194146 5.77D-07 4.77D-07 200.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5425194146 + (electrostatic) solvation energy = 595.5425194146 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.542519414642 + One-electron energy = -973.167892602450 + Two-electron energy = 304.641763592682 + Nuclear repulsion energy = 66.879861164188 + COSMO energy = 6.103748430937 + + Time for solution = 2.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0736 + 2 -25.7651 + 3 -11.3224 + 4 -10.4609 + 5 -7.9241 + 6 -7.9222 + 7 -7.9222 + 8 -1.2050 + 9 -1.0268 + 10 -0.9264 + 11 -0.6195 + 12 -0.5371 + 13 -0.4399 + 14 -0.4303 + 15 -0.4274 + 16 -0.3150 + 17 -0.3150 + 18 -0.3093 + 19 0.0327 + 20 0.2288 + 21 0.2769 + 22 0.3208 + 23 0.7112 + 24 0.7899 + 25 0.8041 + 26 0.8914 + 27 0.9788 + 28 0.9912 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.205021D+00 + MO Center= 9.0D-01, 3.6D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.841138 2 F s 10 -0.254317 2 F s + 11 0.225834 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.026779D+00 + MO Center= 7.1D-01, -1.2D+00, 6.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.554496 6 Cl s 34 0.498660 6 Cl s + 26 -0.446179 6 Cl s 6 0.187569 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.264152D-01 + MO Center= -2.1D-01, 3.5D-01, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.612462 1 C s 2 0.210441 1 C s + 1 -0.199924 1 C s 34 -0.190639 6 Cl s + 30 -0.177391 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.195246D-01 + MO Center= -3.7D-01, 4.3D-01, -5.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.336331 1 C px 7 0.264965 1 C px + 5 -0.232455 1 C pz 21 0.225452 4 H s + 23 -0.218867 5 H s 9 -0.181255 1 C pz + 24 -0.162245 5 H s 22 0.161251 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.371234D-01 + MO Center= -9.7D-02, 7.0D-01, -1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.265780 1 C pz 20 0.253764 3 H s + 9 0.247243 1 C pz 19 0.221177 3 H s + 4 0.197103 1 C py 8 0.194427 1 C py + 3 0.176865 1 C px 7 0.164256 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.399042D-01 + MO Center= 6.2D-01, -1.0D+00, 5.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.305369 6 Cl pz 31 0.286557 6 Cl px + 37 0.285660 6 Cl pz 35 0.269082 6 Cl px + 32 -0.263236 6 Cl py 36 -0.246882 6 Cl py + 8 0.192087 1 C py 4 0.154338 1 C py + + Vector 14 Occ=2.000000D+00 E=-4.303152D-01 + MO Center= 8.1D-01, -1.4D+00, 7.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.455534 6 Cl px 35 0.421849 6 Cl px + 33 -0.368860 6 Cl pz 37 -0.341629 6 Cl pz + 27 -0.212072 6 Cl px 29 0.171808 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.273637D-01 + MO Center= 7.8D-01, -1.3D+00, 7.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.456187 6 Cl py 36 0.423198 6 Cl py + 33 0.302210 6 Cl pz 37 0.279468 6 Cl pz + 28 -0.212966 6 Cl py 31 0.185585 6 Cl px + 35 0.171239 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.150032D-01 + MO Center= 9.0D-01, 3.6D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.503987 2 F pz 14 0.392531 2 F pz + 16 -0.358559 2 F px 12 -0.279364 2 F px + 17 -0.199431 2 F py 13 -0.155475 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.149695D-01 + MO Center= 9.0D-01, 3.6D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.504588 2 F px 12 0.393121 2 F px + 17 -0.343428 2 F py 13 -0.267493 2 F py + 18 0.223092 2 F pz 14 0.173839 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.092532D-01 + MO Center= 8.9D-01, 3.5D+00, 1.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.508420 2 F py 13 0.393571 2 F py + 18 0.340204 2 F pz 14 0.263252 2 F pz + 16 0.195737 2 F px 20 -0.158326 3 H s + 12 0.151659 2 F px + + Vector 19 Occ=0.000000D+00 E= 3.271186D-02 + MO Center= 5.7D-02, -1.3D-01, -2.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.545712 1 C s 8 -0.500406 1 C py + 36 -0.328287 6 Cl py 4 -0.292572 1 C py + 9 0.293982 1 C pz 32 -0.224001 6 Cl py + 37 0.217324 6 Cl pz 7 0.210673 1 C px + 35 0.203153 6 Cl px 5 0.178691 1 C pz + + Vector 20 Occ=0.000000D+00 E= 2.287985D-01 + MO Center= 4.5D-02, 1.3D+00, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.293024 3 H s 6 -0.993010 1 C s + 8 -0.703890 1 C py 9 -0.304025 1 C pz + 22 0.255525 4 H s 4 -0.253201 1 C py + 24 0.237209 5 H s 7 -0.161615 1 C px + 19 0.158912 3 H s + + Vector 21 Occ=0.000000D+00 E= 2.768927D-01 + MO Center= -6.7D-01, 4.8D-01, -7.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.425380 1 C s 24 -1.327897 5 H s + 22 -1.101949 4 H s 9 -0.665151 1 C pz + 7 -0.564955 1 C px 20 0.239830 3 H s + 5 -0.187364 1 C pz 3 -0.164675 1 C px + + Vector 22 Occ=0.000000D+00 E= 3.208199D-01 + MO Center= -3.9D-01, 4.9D-01, -9.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.540343 4 H s 24 -1.247479 5 H s + 7 -1.074863 1 C px 9 0.801628 1 C pz + 3 -0.260471 1 C px 5 0.191648 1 C pz + 6 -0.192243 1 C s + + Vector 23 Occ=0.000000D+00 E= 7.112429D-01 + MO Center= 9.6D-01, -1.6D+00, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.739363 6 Cl s 34 -1.639311 6 Cl s + 26 -0.405041 6 Cl s 32 -0.290362 6 Cl py + 36 0.246407 6 Cl py 33 0.171812 6 Cl pz + 31 0.170796 6 Cl px 4 -0.151519 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.899184D-01 + MO Center= 5.9D-01, -1.0D+00, 5.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.861930 6 Cl px 35 -0.785830 6 Cl px + 33 -0.654569 6 Cl pz 37 0.594749 6 Cl pz + 7 -0.393524 1 C px 9 0.302001 1 C pz + 3 0.273759 1 C px 27 -0.250354 6 Cl px + 21 0.239688 4 H s 23 -0.208512 5 H s + + Vector 25 Occ=0.000000D+00 E= 8.040844D-01 + MO Center= 6.7D-01, -1.2D+00, 6.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.770404 6 Cl pz 37 -0.730248 6 Cl pz + 32 0.686500 6 Cl py 36 -0.621805 6 Cl py + 31 0.500054 6 Cl px 35 -0.477934 6 Cl px + 9 -0.235945 1 C pz 29 -0.222311 6 Cl pz + 5 0.207790 1 C pz 28 -0.198864 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.913633D-01 + MO Center= 5.1D-01, -8.4D-01, 4.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.078037 6 Cl py 32 -0.940903 6 Cl py + 34 0.705879 6 Cl s 30 -0.598266 6 Cl s + 9 -0.547191 1 C pz 35 -0.513578 6 Cl px + 31 0.443021 6 Cl px 37 -0.429792 6 Cl pz + 33 0.361833 6 Cl pz 7 -0.325879 1 C px + + Vector 27 Occ=0.000000D+00 E= 9.787597D-01 + MO Center= -9.3D-03, -6.0D-02, -1.9D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.195720 1 C pz 5 -0.777121 1 C pz + 37 -0.631967 6 Cl pz 7 -0.613928 1 C px + 33 0.574931 6 Cl pz 21 0.499500 4 H s + 22 0.263403 4 H s 6 -0.223572 1 C s + 35 0.212269 6 Cl px 24 -0.200991 5 H s + + Vector 28 Occ=0.000000D+00 E= 9.912318D-01 + MO Center= -1.9D-02, -6.2D-02, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.208299 1 C px 3 -0.731739 1 C px + 35 -0.614927 6 Cl px 31 0.553598 6 Cl px + 23 0.521735 5 H s 8 0.447906 1 C py + 4 -0.281089 1 C py 5 -0.272940 1 C pz + 20 -0.207529 3 H s 9 0.202665 1 C pz + + + center of mass + -------------- + x = 1.15552659 y = 0.71391426 z = 1.53145350 + + moments of inertia (a.u.) + ------------------ + 1253.044801946346 -11.885761759079 -73.807983899864 + -11.885761759079 202.704633466605 -203.717488449720 + -73.807983899864 -203.717488449720 1166.323161434284 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.42 1.99 0.38 1.32 1.19 1.54 + 2 F 9 9.96 1.98 0.41 2.48 1.61 3.49 + 3 H 1 0.74 0.33 0.41 + 4 H 1 0.67 0.44 0.23 + 5 H 1 0.68 0.43 0.25 + 6 Cl 17 17.53 2.00 1.96 5.90 1.10 2.91 0.93 2.73 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.842503 0.000000 37.334034 + 1 0 1 0 -4.386423 0.000000 24.855780 + 1 0 0 1 -4.547430 0.000000 49.148200 + + 2 2 0 0 -22.959160 0.000000 75.945855 + 2 1 1 0 -9.520140 0.000000 30.167039 + 2 1 0 1 -6.588589 0.000000 94.222078 + 2 0 2 0 -66.746281 0.000000 550.107259 + 2 0 1 1 -20.360241 0.000000 129.625892 + 2 0 0 2 -30.838319 0.000000 150.305890 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.450914 0.777589 -0.709397 -0.014837 -0.107679 -0.042640 + 2 F 1.707677 6.787136 3.335815 0.004228 0.012040 0.008110 + 3 H 0.274476 2.837806 0.643100 0.015004 0.077522 0.033981 + 4 H 0.482224 0.989147 -2.591944 0.008615 0.027841 -0.026389 + 5 H -2.607321 0.847023 -0.621414 -0.041026 0.030808 -0.002245 + 6 Cl 1.560061 -2.680468 1.526618 0.028015 -0.040533 0.029183 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 8 energy= -595.542519 + string: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.44959706 0.77872552 -0.71019695 2.000 + 2 2.01504698 7.83211661 3.87778105 1.720 + 3 0.40358149 3.17050978 0.85957134 1.300 + 4 0.46257799 0.97432439 -2.58568683 1.300 + 5 -3.01274492 0.43545465 -1.18077795 1.300 + 6 1.85420318 -3.50987099 1.71705146 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 20, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 19, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 139 + molecular surface = 134.745 angstrom**2 + molecular volume = 80.860 angstrom**3 + G(cav/disp) = 1.534 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 201.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 201.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3740925457 7.33D-01 2.32D-01 201.1 + 2 -595.4101808552 2.23D-01 8.04D-02 201.2 + 3 -595.4179446377 2.43D-02 1.44D-02 201.3 + 4 -595.4181948087 6.11D-03 4.58D-03 201.6 + 5 -595.4182152364 1.84D-03 1.37D-03 201.8 + 6 -595.4182171018 5.54D-04 4.07D-04 202.0 + 7 -595.4182172682 1.66D-04 1.20D-04 202.3 + 8 -595.4182172833 4.97D-05 3.57D-05 202.6 + 9 -595.4182172825 1.49D-05 1.06D-05 202.8 + 10 -595.4182172856 4.47D-06 3.12D-06 202.9 + 11 -595.4182172806 1.34D-06 9.38D-07 203.1 + 12 -595.4182172692 4.00D-07 2.69D-07 203.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.4182172692 + (electrostatic) solvation energy = 595.4182172692 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.418217269192 + One-electron energy = -953.712142572582 + Two-electron energy = 295.329415794660 + Nuclear repulsion energy = 57.006725748808 + COSMO energy = 5.957783759921 + + Time for solution = 2.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0272 + 2 -25.7505 + 3 -11.3825 + 4 -10.4150 + 5 -7.8781 + 6 -7.8772 + 7 -7.8772 + 8 -1.1964 + 9 -0.9830 + 10 -0.9209 + 11 -0.5831 + 12 -0.5267 + 13 -0.3995 + 14 -0.3991 + 15 -0.3953 + 16 -0.3055 + 17 -0.3055 + 18 -0.3039 + 19 -0.0221 + 20 0.1277 + 21 0.2011 + 22 0.2931 + 23 0.7087 + 24 0.8122 + 25 0.8316 + 26 0.8583 + 27 0.9323 + 28 1.0066 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.196395D+00 + MO Center= 1.1D+00, 4.1D+00, 2.1D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842938 2 F s 10 -0.254363 2 F s + 11 0.224650 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.830088D-01 + MO Center= 9.3D-01, -1.8D+00, 8.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.557537 6 Cl s 34 0.536365 6 Cl s + 26 -0.458058 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.209157D-01 + MO Center= -1.6D-01, 3.9D-01, -5.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.625915 1 C s 2 0.225602 1 C s + 1 -0.205117 1 C s 21 0.183839 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.830900D-01 + MO Center= -4.8D-01, 4.1D-01, -5.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.308267 1 C px 5 -0.265913 1 C pz + 7 0.263560 1 C px 21 0.225386 4 H s + 9 -0.205221 1 C pz 24 -0.189287 5 H s + 22 0.176743 4 H s 6 -0.175822 1 C s + 23 -0.175488 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.266986D-01 + MO Center= -1.9D-01, 7.7D-01, -1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.259213 3 H s 5 0.246622 1 C pz + 9 0.246822 1 C pz 8 0.213478 1 C py + 7 0.207302 1 C px 4 0.194965 1 C py + 19 0.194381 3 H s 3 0.191504 1 C px + + Vector 13 Occ=2.000000D+00 E=-3.995065D-01 + MO Center= 9.8D-01, -1.8D+00, 9.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.477330 6 Cl pz 37 0.472777 6 Cl pz + 31 -0.312018 6 Cl px 35 -0.306348 6 Cl px + 29 -0.225438 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.990565D-01 + MO Center= 9.7D-01, -1.8D+00, 9.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.419235 6 Cl px 35 0.415215 6 Cl px + 33 0.273896 6 Cl pz 32 0.271876 6 Cl py + 37 0.271923 6 Cl pz 36 0.264801 6 Cl py + 27 -0.198013 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.953249D-01 + MO Center= 8.6D-01, -1.6D+00, 7.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.474529 6 Cl py 32 0.467392 6 Cl py + 28 -0.222644 6 Cl py 35 -0.212888 6 Cl px + 31 -0.207215 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.055259D-01 + MO Center= 1.1D+00, 4.1D+00, 2.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.626307 2 F px 12 0.484733 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.055210D-01 + MO Center= 1.1D+00, 4.1D+00, 2.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.546658 2 F pz 14 0.423074 2 F pz + 17 -0.353208 2 F py 13 -0.273405 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.039049D-01 + MO Center= 1.1D+00, 4.1D+00, 2.0D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.530357 2 F py 13 0.409374 2 F py + 18 0.332237 2 F pz 14 0.256402 2 F pz + 16 0.176631 2 F px + + Vector 19 Occ=0.000000D+00 E=-2.210706D-02 + MO Center= -7.9D-02, 1.4D-01, -1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.481260 1 C s 8 -0.422642 1 C py + 4 -0.283430 1 C py 9 0.268626 1 C pz + 20 -0.250026 3 H s 24 -0.204156 5 H s + 5 0.193443 1 C pz 36 -0.190764 6 Cl py + 7 0.182414 1 C px 32 -0.165470 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 1.277244D-01 + MO Center= -8.8D-02, 1.2D+00, 9.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.932259 3 H s 6 -0.679482 1 C s + 8 -0.586622 1 C py 24 0.366664 5 H s + 4 -0.283041 1 C py 19 0.187339 3 H s + 9 -0.177823 1 C pz + + Vector 21 Occ=0.000000D+00 E= 2.011068D-01 + MO Center= -1.1D+00, 3.8D-01, -4.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.206655 5 H s 7 0.769773 1 C px + 6 -0.544264 1 C s 20 -0.402262 3 H s + 9 0.321930 1 C pz 3 0.311652 1 C px + 8 0.237637 1 C py 23 0.158212 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.931174D-01 + MO Center= 2.2D-01, 5.1D-01, -1.3D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894760 4 H s 6 -1.148969 1 C s + 9 0.948487 1 C pz 7 -0.527138 1 C px + 5 0.246082 1 C pz 3 -0.150957 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.086756D-01 + MO Center= 9.5D-01, -1.8D+00, 8.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.764877 6 Cl s 34 -1.627645 6 Cl s + 26 -0.420456 6 Cl s 4 -0.231800 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.122121D-01 + MO Center= 6.4D-01, -1.2D+00, 5.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.835830 6 Cl pz 37 -0.766789 6 Cl pz + 31 -0.625835 6 Cl px 35 0.570002 6 Cl px + 9 -0.537559 1 C pz 7 0.358183 1 C px + 5 0.348590 1 C pz 21 -0.315153 4 H s + 3 -0.271610 1 C px 29 -0.243249 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.316285D-01 + MO Center= 8.9D-01, -1.7D+00, 8.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.792893 6 Cl px 35 -0.739703 6 Cl px + 32 0.693498 6 Cl py 36 -0.646661 6 Cl py + 33 0.553988 6 Cl pz 37 -0.516712 6 Cl pz + 27 -0.229626 6 Cl px 28 -0.200786 6 Cl py + 7 -0.191674 1 C px 3 0.182565 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.583016D-01 + MO Center= 7.8D-01, -1.5D+00, 6.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.902917 6 Cl py 36 -0.817116 6 Cl py + 31 -0.487406 6 Cl px 35 0.440752 6 Cl px + 33 -0.403661 6 Cl pz 4 -0.380341 1 C py + 37 0.359032 6 Cl pz 28 -0.263261 6 Cl py + 5 0.225479 1 C pz 8 0.199613 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.322593D-01 + MO Center= 7.6D-02, -2.3D-01, 6.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.096644 1 C pz 5 -0.655020 1 C pz + 7 -0.573326 1 C px 33 0.524423 6 Cl pz + 37 -0.524742 6 Cl pz 21 0.515753 4 H s + 35 0.418119 6 Cl px 31 -0.398235 6 Cl px + 3 0.337351 1 C px 6 -0.256599 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.006645D+00 + MO Center= -2.8D-02, 4.4D-01, -1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.919821 1 C px 8 0.909740 1 C py + 20 -0.891462 3 H s 4 -0.677401 1 C py + 3 -0.639512 1 C px 24 0.511750 5 H s + 9 0.466767 1 C pz 19 0.407863 3 H s + 5 -0.337103 1 C pz 35 -0.322812 6 Cl px + + + center of mass + -------------- + x = 1.38516408 y = 0.58011230 z = 1.77216499 + + moments of inertia (a.u.) + ------------------ + 1778.577257859826 -13.039282400503 -96.991098640255 + -13.039282400503 263.998989815668 -288.387124998819 + -96.991098640255 -288.387124998819 1668.475728032226 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.26 1.99 0.40 1.18 1.24 1.46 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.25 0.41 + 4 H 1 0.65 0.45 0.20 + 5 H 1 0.65 0.31 0.35 + 6 Cl 17 17.79 2.00 1.96 5.91 1.07 2.91 0.97 2.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.947975 0.000000 44.812709 + 1 0 1 0 -3.894457 0.000000 20.073885 + 1 0 0 1 -5.923111 0.000000 56.921829 + + 2 2 0 0 -24.944078 0.000000 105.657223 + 2 1 1 0 -10.648438 0.000000 29.720180 + 2 1 0 1 -9.103429 0.000000 129.073180 + 2 0 2 0 -87.401320 0.000000 776.334301 + 2 0 1 1 -25.671052 0.000000 167.261921 + 2 0 0 2 -35.820508 0.000000 197.300344 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.449597 0.778726 -0.710197 0.059909 -0.099686 0.002285 + 2 F 2.015047 7.832117 3.877781 0.001495 0.003613 0.002358 + 3 H 0.403581 3.170510 0.859571 0.025876 0.091105 0.038049 + 4 H 0.462578 0.974324 -2.585687 -0.008550 0.026541 -0.023451 + 5 H -3.012745 0.435455 -1.180778 -0.093594 0.004441 -0.035185 + 6 Cl 1.854203 -3.509871 1.717051 0.014864 -0.026015 0.015944 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 9 energy= -595.418217 + string: gmax,grms,xrms,xmax= 3.6122977618310750 0.50976992071930871 0.46239280860775750 5.3788207855859280 +@zts 5 0.462393 5.378821 -595.6511572 -595.5317618 -595.6498342 -592.3090955 -595.0202417 203.3 + string: Path Energy # 5 + string: 1 -595.65115723478709 + string: 2 -595.43308099376293 + string: 3 -594.08799417401985 + string: 4 -592.30909549861894 + string: 5 -594.95711710971182 + string: 6 -595.53176179220611 + string: 7 -595.62163885842028 + string: 8 -595.54251941464236 + string: 9 -595.41821726919250 + string: 10 -595.64983419772432 + string: iteration # 6 + string: Damped Verlet step, stepsize= 0.10000000000000001 + string: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47568030 1.04828630 -0.67334946 2.000 + 2 0.08948086 4.34371201 1.56252380 1.720 + 3 0.09900436 1.97697179 0.42249776 1.300 + 4 0.52769365 0.94834319 -2.30842853 1.300 + 5 -2.16014568 0.67679256 -0.31927988 1.300 + 6 0.52562374 -1.33856104 0.59965775 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 1, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 11, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 91 + molecular surface = 87.643 angstrom**2 + molecular volume = 54.404 angstrom**3 + G(cav/disp) = 1.298 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 203.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 203.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3581030364 2.53D-01 6.18D-02 203.5 + 2 -595.3604921177 1.18D-02 4.07D-03 203.6 + 3 -595.3605104652 4.72D-04 2.14D-04 203.7 + 4 -595.3605105066 6.84D-05 3.13D-05 203.9 + 5 -595.3605105079 1.03D-05 4.58D-06 204.1 + 6 -595.3605105031 1.56D-06 6.83D-07 204.2 + 7 -595.3605105043 2.43D-07 1.06D-07 204.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3605105043 + (electrostatic) solvation energy = 595.3605105043 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.360510504310 + One-electron energy = -1056.889576455956 + Two-electron energy = 346.222230284679 + Nuclear repulsion energy = 108.314698625793 + COSMO energy = 6.992137041174 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0524 + 2 -25.8068 + 3 -11.0830 + 4 -10.4605 + 5 -7.9254 + 6 -7.9188 + 7 -7.9186 + 8 -1.2705 + 9 -1.2258 + 10 -0.8716 + 11 -0.6829 + 12 -0.6714 + 13 -0.5201 + 14 -0.4158 + 15 -0.4049 + 16 -0.3510 + 17 -0.3494 + 18 -0.2935 + 19 0.3149 + 20 0.3526 + 21 0.3835 + 22 0.5441 + 23 0.7713 + 24 0.8141 + 25 0.8309 + 26 0.8343 + 27 0.9268 + 28 1.0203 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.270512D+00 + MO Center= 3.1D-02, 1.5D+00, 5.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.655346 2 F s 6 0.248181 1 C s + 30 0.225258 6 Cl s 10 -0.202105 2 F s + 11 0.183448 2 F s 26 -0.177311 6 Cl s + + Vector 9 Occ=2.000000D+00 E=-1.225840D+00 + MO Center= 4.1D-02, 6.2D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464085 2 F s 6 -0.415217 1 C s + 30 -0.375350 6 Cl s 26 0.297389 6 Cl s + 34 -0.196367 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.715699D-01 + MO Center= 6.8D-03, -1.5D-03, 6.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562965 1 C s 34 -0.515953 6 Cl s + 30 -0.393171 6 Cl s 26 0.315255 6 Cl s + 1 -0.161532 1 C s 2 0.152376 1 C s + 19 0.152763 3 H s + + Vector 11 Occ=2.000000D+00 E=-6.828995D-01 + MO Center= -2.8D-01, 3.3D-01, -2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.342544 1 C px 7 0.266336 1 C px + 23 -0.234381 5 H s 31 0.218173 6 Cl px + + Vector 12 Occ=2.000000D+00 E=-6.714392D-01 + MO Center= -3.8D-02, 4.6D-01, -2.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.315579 1 C pz 9 0.249292 1 C pz + 33 0.223893 6 Cl pz 19 0.200315 3 H s + 4 0.188310 1 C py 21 -0.183183 4 H s + 8 0.152055 1 C py + + Vector 13 Occ=2.000000D+00 E=-5.200918D-01 + MO Center= 5.6D-02, -1.0D-01, 5.6D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.432238 6 Cl py 34 -0.280276 6 Cl s + 4 -0.247324 1 C py 36 0.231153 6 Cl py + 28 -0.199715 6 Cl py 8 -0.196877 1 C py + 33 -0.184885 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.157768D-01 + MO Center= 2.0D-01, -1.1D-01, 3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.435455 6 Cl pz 37 0.405435 6 Cl pz + 36 0.246993 6 Cl py 32 0.244712 6 Cl py + 29 -0.199856 6 Cl pz 31 0.191856 6 Cl px + 17 0.189617 2 F py 35 0.177221 6 Cl px + 13 0.161174 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.048723D-01 + MO Center= 1.8D-01, -4.8D-01, 1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.500944 6 Cl px 35 0.487991 6 Cl px + 33 -0.256563 6 Cl pz 37 -0.250509 6 Cl pz + 27 -0.229943 6 Cl px 3 -0.158497 1 C px + + Vector 16 Occ=2.000000D+00 E=-3.510229D-01 + MO Center= 4.5D-02, 2.3D+00, 8.0D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.419741 2 F pz 16 0.416628 2 F px + 14 -0.330302 2 F pz 12 0.328597 2 F px + 17 0.241442 2 F py 13 0.191581 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.494059D-01 + MO Center= 5.0D-02, 2.2D+00, 8.1D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.475814 2 F px 12 0.376943 2 F px + 20 0.340117 3 H s 18 0.337173 2 F pz + 14 0.260935 2 F pz 17 -0.234747 2 F py + 6 -0.231190 1 C s 13 -0.198764 2 F py + 8 -0.153559 1 C py + + Vector 18 Occ=2.000000D+00 E=-2.934966D-01 + MO Center= 4.1D-02, 1.6D+00, 5.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461242 2 F py 6 0.378581 1 C s + 13 0.369326 2 F py 18 0.309037 2 F pz + 14 0.245884 2 F pz 20 -0.234233 3 H s + 36 -0.221666 6 Cl py 9 0.214426 1 C pz + 4 0.198711 1 C py 32 -0.197456 6 Cl py + + Vector 19 Occ=0.000000D+00 E= 3.148824D-01 + MO Center= -1.3D-01, 7.8D-03, -3.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.894735 1 C s 34 -1.218013 6 Cl s + 24 -1.087356 5 H s 22 -1.080863 4 H s + 36 -0.922992 6 Cl py 8 -0.906230 1 C py + 37 0.598170 6 Cl pz 35 0.409246 6 Cl px + 4 -0.180881 1 C py 20 -0.162804 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.525793D-01 + MO Center= 3.7D-02, 2.5D-01, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.383195 4 H s 9 1.176122 1 C pz + 34 -1.043115 6 Cl s 36 -0.964448 6 Cl py + 8 -0.813854 1 C py 35 0.416817 6 Cl px + 37 0.413734 6 Cl pz 24 0.385388 5 H s + 7 0.262675 1 C px 30 -0.231997 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.834891D-01 + MO Center= -7.7D-01, 3.0D-01, -5.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.330642 5 H s 7 1.663452 1 C px + 22 -1.489480 4 H s 9 -0.835103 1 C pz + 6 -0.510745 1 C s 36 -0.259339 6 Cl py + 34 -0.246068 6 Cl s 3 0.235757 1 C px + 37 0.234424 6 Cl pz 20 0.201503 3 H s + + Vector 22 Occ=0.000000D+00 E= 5.441068D-01 + MO Center= 1.1D-01, 6.3D-01, 2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.595343 3 H s 6 -2.315310 1 C s + 9 -1.450225 1 C pz 8 -1.251086 1 C py + 7 -0.912811 1 C px 30 -0.624475 6 Cl s + 34 0.610606 6 Cl s 24 -0.592161 5 H s + 15 -0.546179 2 F s 22 -0.320166 4 H s + + Vector 23 Occ=0.000000D+00 E= 7.713252D-01 + MO Center= 3.5D-01, -8.8D-01, 3.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.996885 6 Cl s 30 -0.860635 6 Cl s + 32 0.849914 6 Cl py 36 -0.739199 6 Cl py + 8 0.511437 1 C py 33 -0.384267 6 Cl pz + 31 -0.354442 6 Cl px 6 0.320979 1 C s + 35 0.312912 6 Cl px 37 0.308759 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.141162D-01 + MO Center= 5.7D-02, -7.5D-01, -1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.290540 6 Cl s 37 -1.106486 6 Cl pz + 30 -0.924005 6 Cl s 33 0.894616 6 Cl pz + 35 -0.609052 6 Cl px 20 -0.523412 3 H s + 31 0.439556 6 Cl px 24 -0.408631 5 H s + 22 -0.371532 4 H s 32 0.356773 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.309380D-01 + MO Center= 4.2D-01, -5.1D-01, 3.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.989010 6 Cl px 35 -0.916528 6 Cl px + 37 0.624611 6 Cl pz 34 -0.542998 6 Cl s + 20 0.511443 3 H s 9 -0.434547 1 C pz + 33 -0.425143 6 Cl pz 30 0.417085 6 Cl s + 22 0.403158 4 H s 36 -0.402360 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.343047D-01 + MO Center= -4.3D-01, -1.9D-02, -5.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.263207 6 Cl s 30 -0.918276 6 Cl s + 20 -0.882086 3 H s 35 -0.739056 6 Cl px + 8 0.732855 1 C py 7 0.680249 1 C px + 9 0.595234 1 C pz 36 0.499039 6 Cl py + 33 -0.479159 6 Cl pz 24 -0.461501 5 H s + + Vector 27 Occ=0.000000D+00 E= 9.267749D-01 + MO Center= 3.4D-01, 5.5D-01, 2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.147537 3 H s 34 -1.444233 6 Cl s + 36 -1.088349 6 Cl py 30 0.951422 6 Cl s + 6 -0.708374 1 C s 7 0.621431 1 C px + 15 -0.480406 2 F s 32 0.432837 6 Cl py + 4 -0.412000 1 C py 19 -0.381865 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.020302D+00 + MO Center= -2.1D-01, 7.0D-01, -3.5D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.449900 1 C px 9 -1.422550 1 C pz + 24 0.709352 5 H s 20 -0.661680 3 H s + 22 -0.599653 4 H s 5 0.590130 1 C pz + 21 -0.565492 4 H s 34 0.509776 6 Cl s + 23 0.407743 5 H s 36 0.406194 6 Cl py + + + center of mass + -------------- + x = 0.18592123 y = 0.75264273 z = 0.58489216 + + moments of inertia (a.u.) + ------------------ + 446.977547297960 33.628701250354 -9.529103345452 + 33.628701250354 61.588041384048 -60.452926549805 + -9.529103345452 -60.452926549805 415.663628847990 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.00 1.99 0.40 1.93 1.23 1.45 + 2 F 9 9.82 1.98 0.42 2.49 1.56 3.37 + 3 H 1 0.58 0.56 0.02 + 4 H 1 0.78 0.50 0.28 + 5 H 1 0.76 0.55 0.21 + 6 Cl 17 17.06 2.00 1.96 5.91 1.11 3.14 0.85 2.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.384750 0.000000 5.353402 + 1 0 1 0 -2.884238 0.000000 26.229696 + 1 0 0 1 -1.638879 0.000000 18.011589 + + 2 2 0 0 -19.050741 0.000000 11.080949 + 2 1 1 0 0.238697 0.000000 -12.220441 + 2 1 0 1 -0.870185 0.000000 8.051819 + 2 0 2 0 -36.643415 0.000000 212.129428 + 2 0 1 1 -5.135881 0.000000 41.633665 + 2 0 0 2 -21.526613 0.000000 36.416029 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.475680 1.048286 -0.673349 0.080884 0.114365 0.340582 + 2 F 0.089481 4.343712 1.562524 -0.008896 -0.083922 -0.055098 + 3 H 0.099004 1.976972 0.422498 -0.123547 -0.298900 -0.224161 + 4 H 0.527694 0.948343 -2.308429 0.012438 -0.038966 0.068925 + 5 H -2.160146 0.676793 -0.319280 0.178841 -0.026178 0.025895 + 6 Cl 0.525624 -1.338561 0.599658 -0.139720 0.333602 -0.156144 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 2 energy= -595.360511 + string: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.52086196 1.10844704 -0.72761992 2.000 + 2 -0.35956341 3.19699768 1.18600815 1.720 + 3 0.17400429 1.74711296 0.21801649 1.300 + 4 0.57178764 0.93499881 -2.20651680 1.300 + 5 -1.79135089 0.81728715 0.41482129 1.300 + 6 0.24046490 -0.58239895 0.38904993 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 22, 0 ) 0 + 3 ( 1, 0 ) 0 + 4 ( 11, 0 ) 0 + 5 ( 8, 0 ) 0 + 6 ( 21, 0 ) 0 + number of -cosmo- surface points = 80 + molecular surface = 79.391 angstrom**2 + molecular volume = 49.903 angstrom**3 + G(cav/disp) = 1.257 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 204.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 204.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -593.8731618120 6.31D-01 1.61D-01 204.6 + 2 -593.8930378295 1.46D-01 5.20D-02 204.7 + 3 -593.8936253285 9.10D-03 4.56D-03 204.8 + 4 -593.8936555077 7.38D-04 1.82D-04 205.0 + 5 -593.8936556168 1.21D-04 3.44D-05 205.2 + 6 -593.8936556209 2.01D-05 6.40D-06 205.5 + 7 -593.8936556205 3.39D-06 1.15D-06 205.7 + 8 -593.8936556114 5.71D-07 2.07D-07 205.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -593.8936556114 + (electrostatic) solvation energy = 593.8936556114 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -593.893655611371 + One-electron energy = -1131.956455356443 + Two-electron energy = 382.887502181373 + Nuclear repulsion energy = 147.621305091348 + COSMO energy = 7.553992472351 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0618 + 2 -25.8743 + 3 -11.0407 + 4 -10.5047 + 5 -7.9731 + 6 -7.9542 + 7 -7.9528 + 8 -1.6380 + 9 -1.3682 + 10 -0.8732 + 11 -0.8603 + 12 -0.7455 + 13 -0.5656 + 14 -0.4596 + 15 -0.4378 + 16 -0.3968 + 17 -0.2715 + 18 -0.1126 + 19 0.3156 + 20 0.3796 + 21 0.4322 + 22 0.5616 + 23 0.7011 + 24 0.7192 + 25 0.8547 + 26 0.8705 + 27 0.8847 + 28 1.2846 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.368246D+00 + MO Center= -1.4D-01, 9.7D-01, 2.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.646489 2 F s 30 -0.321988 6 Cl s + 6 -0.272058 1 C s 26 0.258490 6 Cl s + 10 -0.197035 2 F s 11 0.179078 2 F s + 4 0.162308 1 C py + + Vector 10 Occ=2.000000D+00 E=-8.732170D-01 + MO Center= -2.0D-01, 5.4D-01, 8.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.321260 6 Cl s 15 0.295145 2 F s + 6 -0.281910 1 C s 3 -0.268338 1 C px + 19 -0.254134 3 H s 31 -0.233040 6 Cl px + 30 0.195720 6 Cl s 7 -0.176571 1 C px + 4 -0.162762 1 C py 26 -0.152153 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-8.603325D-01 + MO Center= -6.9D-02, 4.8D-01, -7.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.314923 2 F s 34 0.257176 6 Cl s + 5 -0.255328 1 C pz 33 -0.199304 6 Cl pz + 30 0.192462 6 Cl s 23 -0.186995 5 H s + 9 -0.182286 1 C pz 31 0.169375 6 Cl px + 3 0.162553 1 C px 26 -0.156821 6 Cl s + + Vector 12 Occ=2.000000D+00 E=-7.455086D-01 + MO Center= 6.3D-02, 4.8D-02, 6.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.679191 6 Cl s 6 -0.591422 1 C s + 30 0.286850 6 Cl s 33 0.272127 6 Cl pz + 26 -0.234712 6 Cl s 31 0.187046 6 Cl px + + Vector 13 Occ=2.000000D+00 E=-5.655842D-01 + MO Center= -1.1D-01, 6.0D-01, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.381369 6 Cl py 34 -0.342920 6 Cl s + 18 0.306521 2 F pz 14 0.260975 2 F pz + 4 -0.242632 1 C py 20 0.207376 3 H s + 28 -0.183898 6 Cl py 6 -0.182365 1 C s + 8 -0.177360 1 C py 36 0.156060 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.596045D-01 + MO Center= -1.3D-01, 1.4D+00, 5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.400963 2 F px 20 0.355694 3 H s + 12 0.337147 2 F px 18 -0.304297 2 F pz + 14 -0.250947 2 F pz 17 0.247820 2 F py + 31 -0.216690 6 Cl px 13 0.192607 2 F py + 35 -0.177055 6 Cl px 24 -0.159100 5 H s + + Vector 15 Occ=2.000000D+00 E=-4.377560D-01 + MO Center= -1.6D-01, 1.2D+00, 3.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.401038 3 H s 16 0.347702 2 F px + 17 -0.301217 2 F py 12 0.296639 2 F px + 6 -0.254697 1 C s 13 -0.235862 2 F py + 18 0.235826 2 F pz 9 -0.228894 1 C pz + 14 0.206903 2 F pz 5 -0.190862 1 C pz + + Vector 16 Occ=2.000000D+00 E=-3.968418D-01 + MO Center= -1.6D-02, 4.9D-01, 1.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.443935 6 Cl pz 17 0.396791 2 F py + 37 0.369614 6 Cl pz 13 0.300839 2 F py + 32 0.209534 6 Cl py 29 -0.199292 6 Cl pz + 36 0.184527 6 Cl py 22 0.174856 4 H s + + Vector 17 Occ=2.000000D+00 E=-2.714811D-01 + MO Center= -1.2D-01, 1.4D-01, 1.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.628441 6 Cl px 31 0.452289 6 Cl px + 7 -0.412329 1 C px 3 -0.303465 1 C px + 20 0.281849 3 H s 24 0.282252 5 H s + 16 0.230407 2 F px 37 -0.210397 6 Cl pz + 23 0.204523 5 H s 27 -0.199917 6 Cl px + + Vector 18 Occ=2.000000D+00 E=-1.125801D-01 + MO Center= -1.1D-01, 7.4D-01, 1.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.648739 6 Cl py 34 0.460784 6 Cl s + 18 -0.442939 2 F pz 6 -0.438969 1 C s + 15 0.381044 2 F s 4 -0.346114 1 C py + 24 -0.328793 5 H s 17 -0.315937 2 F py + 8 -0.311593 1 C py 9 -0.311050 1 C pz + + Vector 19 Occ=0.000000D+00 E= 3.156030D-01 + MO Center= -5.8D-03, 3.7D-01, -6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.366215 1 C s 22 -1.456919 4 H s + 24 -0.910996 5 H s 34 -0.702861 6 Cl s + 9 -0.539992 1 C pz 37 0.538826 6 Cl pz + 36 -0.386554 6 Cl py 8 -0.365820 1 C py + 20 0.263814 3 H s 30 0.176173 6 Cl s + + Vector 20 Occ=0.000000D+00 E= 3.796309D-01 + MO Center= -5.7D-01, 2.7D-01, -1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.509496 5 H s 22 -2.070051 4 H s + 9 -1.805341 1 C pz 6 -1.427347 1 C s + 7 1.268892 1 C px 34 0.784932 6 Cl s + 36 0.566162 6 Cl py 37 -0.299763 6 Cl pz + 8 0.262462 1 C py 35 -0.232549 6 Cl px + + Vector 21 Occ=0.000000D+00 E= 4.321812D-01 + MO Center= 2.6D-02, -1.5D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.902083 1 C s 34 -3.717959 6 Cl s + 36 -1.924253 6 Cl py 37 1.442982 6 Cl pz + 7 1.387929 1 C px 24 1.321910 5 H s + 8 -1.212746 1 C py 20 -1.214448 3 H s + 35 1.081955 6 Cl px 9 0.840856 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.615815D-01 + MO Center= 1.4D-01, 2.2D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 5.285738 3 H s 6 -2.476755 1 C s + 34 -1.897924 6 Cl s 8 -1.638988 1 C py + 36 -1.540873 6 Cl py 9 -1.105409 1 C pz + 7 -0.825747 1 C px 15 -0.696515 2 F s + 37 0.517217 6 Cl pz 35 0.393521 6 Cl px + + Vector 23 Occ=0.000000D+00 E= 7.010885D-01 + MO Center= -3.0D-01, 6.6D-01, -5.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.328293 1 C s 8 -1.263574 1 C py + 30 -0.864715 6 Cl s 24 -0.656490 5 H s + 33 0.571130 6 Cl pz 20 -0.543406 3 H s + 9 0.477928 1 C pz 22 -0.433495 4 H s + 4 0.360681 1 C py 31 0.345395 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 7.191505D-01 + MO Center= 1.3D-03, 5.3D-01, -2.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.384897 3 H s 22 -0.678037 4 H s + 6 0.635528 1 C s 34 -0.559100 6 Cl s + 24 -0.540251 5 H s 7 0.508254 1 C px + 32 -0.510166 6 Cl py 31 -0.503853 6 Cl px + 8 -0.479441 1 C py 15 -0.471645 2 F s + + Vector 25 Occ=0.000000D+00 E= 8.546724D-01 + MO Center= 1.5D-01, -2.8D-01, 1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.214539 6 Cl pz 33 -0.833119 6 Cl pz + 24 -0.754649 5 H s 22 0.715048 4 H s + 8 -0.673082 1 C py 35 -0.640898 6 Cl px + 36 0.628114 6 Cl py 32 -0.600666 6 Cl py + 31 0.521921 6 Cl px 29 0.234139 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.705128D-01 + MO Center= 1.5D-01, -3.9D-02, 9.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.452489 3 H s 35 -1.136175 6 Cl px + 36 -1.079706 6 Cl py 34 -0.995384 6 Cl s + 24 -0.889845 5 H s 31 0.881254 6 Cl px + 9 0.682265 1 C pz 6 0.437847 1 C s + 15 -0.427363 2 F s 32 0.391739 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 8.846542D-01 + MO Center= 1.8D-02, -1.8D-01, 3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.857550 6 Cl s 20 -3.322133 3 H s + 30 -1.736577 6 Cl s 8 1.726215 1 C py + 36 1.219618 6 Cl py 24 -0.944254 5 H s + 35 -0.623557 6 Cl px 32 0.543850 6 Cl py + 33 -0.454213 6 Cl pz 15 0.444875 2 F s + + Vector 28 Occ=0.000000D+00 E= 1.284577D+00 + MO Center= -2.6D-01, 7.1D-01, -4.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.136805 1 C pz 7 -2.725324 1 C px + 24 -2.618589 5 H s 22 2.346619 4 H s + 20 0.776840 3 H s 5 -0.719857 1 C pz + 3 0.697884 1 C px 15 -0.664682 2 F s + 33 -0.387470 6 Cl pz 21 0.311766 4 H s + + + center of mass + -------------- + x = -0.08300293 y = 0.82909935 z = 0.37424529 + + moments of inertia (a.u.) + ------------------ + 211.824365539222 29.547079588810 0.121578922370 + 29.547079588810 44.687379116750 -31.673349623401 + 0.121578922370 -31.673349623401 188.842102507706 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.75 1.99 0.44 2.47 0.82 1.03 + 2 F 9 9.65 1.99 0.43 2.53 1.56 3.15 + 3 H 1 0.77 0.69 0.08 + 4 H 1 0.78 0.50 0.29 + 5 H 1 0.94 0.59 0.35 + 6 Cl 17 17.10 2.00 1.96 5.91 1.13 3.26 0.98 1.86 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 0.186977 0.000000 -3.318898 + 1 0 1 0 -1.632961 0.000000 29.022278 + 1 0 0 1 -0.857962 0.000000 11.348524 + + 2 2 0 0 -19.732028 0.000000 7.340509 + 2 1 1 0 1.672581 0.000000 -16.816011 + 2 1 0 1 -0.992514 0.000000 -1.940484 + 2 0 2 0 -28.323849 0.000000 109.719867 + 2 0 1 1 -1.757668 0.000000 24.090757 + 2 0 0 2 -20.840187 0.000000 23.497564 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.520862 1.108447 -0.727620 0.835167 -0.424384 1.572296 + 2 F -0.359563 3.196998 1.186008 0.033722 -0.651716 -0.524745 + 3 H 0.174004 1.747113 0.218016 -0.462121 -0.489618 -0.297716 + 4 H 0.571788 0.934999 -2.206517 0.028356 -0.092780 0.155387 + 5 H -1.791351 0.817287 0.414821 0.348532 -0.135433 0.038767 + 6 Cl 0.240465 -0.582399 0.389050 -0.783657 1.793932 -0.943989 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 3 energy= -593.893656 + string: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59260609 0.96413119 -0.87424361 2.000 + 2 0.59165521 3.89948450 2.06241795 1.720 + 3 -0.09279649 2.19566741 0.08789753 1.300 + 4 0.60919401 0.95095479 -2.23798859 1.300 + 5 -1.86003491 0.80446936 0.44873313 1.300 + 6 0.46395368 -0.99924333 0.71100788 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 25, 0 ) 0 + 3 ( 2, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 10, 0 ) 0 + 6 ( 22, 0 ) 0 + number of -cosmo- surface points = 92 + molecular surface = 89.279 angstrom**2 + molecular volume = 55.731 angstrom**3 + G(cav/disp) = 1.306 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 206.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 206.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -594.2177240396 4.73D+00 1.58D+00 206.1 + 2 -595.0503500724 2.59D+00 1.40D+00 206.2 + 3 -595.1896975534 1.44D+00 8.79D-01 206.3 + 4 -595.2231243807 7.76D-01 5.10D-01 206.4 + 5 -595.2293972829 3.34D-01 2.22D-01 206.5 + 6 -595.2306229006 1.73D-01 1.17D-01 206.6 + 7 -595.2308142374 9.78D-03 5.08D-03 206.7 + 8 -595.2308345229 5.54D-04 2.69D-04 206.8 + 9 -595.2308345807 5.99D-05 2.60D-05 207.1 + 10 -595.2308345808 7.36D-06 3.07D-06 207.3 + 11 -595.2308345821 9.97D-07 4.83D-07 207.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2308345821 + (electrostatic) solvation energy = 595.2308345821 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.230834582123 + One-electron energy = -1068.062804143348 + Two-electron energy = 351.658596161280 + Nuclear repulsion energy = 114.070632761125 + COSMO energy = 7.102740638820 + + Time for solution = 1.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0550 + 2 -25.8249 + 3 -11.0829 + 4 -10.4681 + 5 -7.9333 + 6 -7.9257 + 7 -7.9247 + 8 -1.3178 + 9 -1.2545 + 10 -0.8745 + 11 -0.7563 + 12 -0.6325 + 13 -0.5151 + 14 -0.4135 + 15 -0.3745 + 16 -0.3631 + 17 -0.3577 + 18 -0.2986 + 19 0.2769 + 20 0.3460 + 21 0.4022 + 22 0.5807 + 23 0.7486 + 24 0.8038 + 25 0.8255 + 26 0.8439 + 27 0.9227 + 28 1.1445 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.317822D+00 + MO Center= -1.5D-03, 3.9D-01, 2.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.409204 1 C s 30 0.373682 6 Cl s + 15 0.322094 2 F s 26 -0.295393 6 Cl s + 34 0.151709 6 Cl s + + Vector 9 Occ=2.000000D+00 E=-1.254527D+00 + MO Center= 2.5D-01, 1.7D+00, 9.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.739268 2 F s 6 -0.247233 1 C s + 10 -0.230158 2 F s 11 0.211735 2 F s + 30 -0.203131 6 Cl s 26 0.155699 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.745491D-01 + MO Center= 2.7D-02, 8.1D-02, 1.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.547065 6 Cl s 6 0.531792 1 C s + 30 -0.404715 6 Cl s 26 0.323413 6 Cl s + 19 0.169679 3 H s + + Vector 11 Occ=2.000000D+00 E=-7.563273D-01 + MO Center= -1.1D-01, 3.3D-01, -4.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.253007 1 C pz 3 0.249684 1 C px + 7 0.238580 1 C px 9 -0.228031 1 C pz + 21 0.217458 4 H s 23 -0.189429 5 H s + 31 0.173576 6 Cl px 33 -0.156648 6 Cl pz + 6 0.155586 1 C s + + Vector 12 Occ=2.000000D+00 E=-6.325492D-01 + MO Center= 1.8D-02, 2.5D-01, 9.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.283588 1 C py 31 0.266349 6 Cl px + 33 0.257886 6 Cl pz 34 0.234185 6 Cl s + 8 0.222455 1 C py 19 0.184915 3 H s + + Vector 13 Occ=2.000000D+00 E=-5.150729D-01 + MO Center= -8.4D-02, -9.5D-02, -3.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.440959 6 Cl py 36 0.258649 6 Cl py + 34 -0.246949 6 Cl s 33 -0.219208 6 Cl pz + 9 0.216529 1 C pz 28 -0.204672 6 Cl py + 5 0.197783 1 C pz 4 -0.182309 1 C py + 7 0.160377 1 C px 3 0.155023 1 C px + + Vector 14 Occ=2.000000D+00 E=-4.134600D-01 + MO Center= 2.3D-01, 2.2D-01, 4.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.414136 6 Cl pz 37 0.387612 6 Cl pz + 36 0.270995 6 Cl py 18 0.256021 2 F pz + 32 0.243155 6 Cl py 14 0.217253 2 F pz + 20 -0.204946 3 H s 29 -0.189527 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.745046D-01 + MO Center= 1.3D-01, 5.3D-01, 5.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.455436 6 Cl px 31 0.443585 6 Cl px + 18 0.336192 2 F pz 14 0.276705 2 F pz + 7 -0.206400 1 C px 24 0.203949 5 H s + 27 -0.200977 6 Cl px 20 -0.182267 3 H s + 3 -0.176275 1 C px 6 0.158900 1 C s + + Vector 16 Occ=2.000000D+00 E=-3.631302D-01 + MO Center= 2.8D-01, 1.9D+00, 1.0D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.570662 2 F px 12 0.451655 2 F px + 17 0.193936 2 F py 13 0.153656 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.576564D-01 + MO Center= 3.0D-01, 1.9D+00, 1.0D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.566610 2 F py 13 0.448148 2 F py + 16 -0.215841 2 F px 12 -0.170924 2 F px + + Vector 18 Occ=2.000000D+00 E=-2.986464D-01 + MO Center= 7.2D-02, 9.7D-01, 4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.392467 2 F pz 6 0.331528 1 C s + 14 0.315125 2 F pz 8 0.279410 1 C py + 7 0.263553 1 C px 9 0.248523 1 C pz + 36 -0.247961 6 Cl py 35 -0.236552 6 Cl px + 20 -0.227917 3 H s 4 0.212204 1 C py + + Vector 19 Occ=0.000000D+00 E= 2.769434D-01 + MO Center= -4.0D-01, 4.4D-01, -4.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.699363 1 C s 24 -1.334039 5 H s + 22 -1.126149 4 H s 7 -0.331364 1 C px + 9 -0.303341 1 C pz 20 0.249341 3 H s + 30 0.181547 6 Cl s 37 0.181108 6 Cl pz + 23 -0.164042 5 H s + + Vector 20 Occ=0.000000D+00 E= 3.459941D-01 + MO Center= 6.8D-02, -1.5D-01, 9.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.491582 1 C s 34 -1.953816 6 Cl s + 36 -1.302119 6 Cl py 37 1.102800 6 Cl pz + 8 -0.988363 1 C py 9 0.935380 1 C pz + 7 0.741906 1 C px 35 0.704418 6 Cl px + 20 -0.443354 3 H s 4 -0.208629 1 C py + + Vector 21 Occ=0.000000D+00 E= 4.022161D-01 + MO Center= -2.7D-01, 4.2D-01, -5.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.473646 4 H s 24 -2.358506 5 H s + 9 1.644093 1 C pz 7 -1.552742 1 C px + 3 -0.183528 1 C px 5 0.184307 1 C pz + 6 -0.172590 1 C s + + Vector 22 Occ=0.000000D+00 E= 5.807450D-01 + MO Center= -8.3D-02, 5.6D-01, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.165950 3 H s 6 -2.130354 1 C s + 8 -1.572340 1 C py 9 -0.970729 1 C pz + 30 -0.678266 6 Cl s 15 -0.564962 2 F s + 7 -0.365275 1 C px 34 0.280579 6 Cl s + 18 0.276145 2 F pz 17 0.225873 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.485671D-01 + MO Center= -3.0D-02, 7.0D-02, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.934946 6 Cl py 37 -0.791526 6 Cl pz + 34 0.675173 6 Cl s 33 0.653493 6 Cl pz + 24 -0.593851 5 H s 32 -0.574317 6 Cl py + 20 -0.563610 3 H s 35 -0.492418 6 Cl px + 30 -0.436935 6 Cl s 8 -0.371139 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.037649D-01 + MO Center= 1.6D-01, -7.5D-01, 6.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.047446 6 Cl s 20 -1.421538 3 H s + 30 -1.397586 6 Cl s 8 0.862436 1 C py + 32 0.768249 6 Cl py 37 -0.658283 6 Cl pz + 6 0.528387 1 C s 24 -0.291079 5 H s + 36 -0.289084 6 Cl py 35 -0.276529 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.254717D-01 + MO Center= 4.6D-01, -4.8D-01, 2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.192607 6 Cl px 31 1.116434 6 Cl px + 22 0.431675 4 H s 37 0.423557 6 Cl pz + 34 -0.364570 6 Cl s 36 -0.360123 6 Cl py + 27 -0.315990 6 Cl px 24 -0.281880 5 H s + 30 0.281285 6 Cl s 32 0.279292 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.438924D-01 + MO Center= 1.2D-01, -6.0D-02, 7.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.645924 6 Cl s 20 -1.170956 3 H s + 36 1.011167 6 Cl py 30 -0.998515 6 Cl s + 33 -0.887899 6 Cl pz 37 0.651746 6 Cl pz + 24 -0.499406 5 H s 32 -0.467626 6 Cl py + 8 0.458435 1 C py 35 -0.303691 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.227306D-01 + MO Center= -3.5D-01, 6.0D-01, -3.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.995273 3 H s 24 -0.742526 5 H s + 7 0.569049 1 C px 22 -0.563301 4 H s + 35 -0.512355 6 Cl px 34 0.498702 6 Cl s + 3 -0.476306 1 C px 8 0.474301 1 C py + 19 -0.463786 3 H s 23 0.391493 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.144538D+00 + MO Center= -2.3D-01, 3.9D-01, -3.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.188004 6 Cl s 8 1.403393 1 C py + 36 1.083185 6 Cl py 9 -1.032808 1 C pz + 37 -0.813950 6 Cl pz 30 -0.752958 6 Cl s + 22 -0.683806 4 H s 20 -0.674917 3 H s + 4 -0.625530 1 C py 5 0.622868 1 C pz + + + center of mass + -------------- + x = 0.27538491 y = 0.79276105 z = 0.75140788 + + moments of inertia (a.u.) + ------------------ + 371.989392891678 -4.573098029595 -24.435488390025 + -4.573098029595 90.995177009820 -75.149731468110 + -24.435488390025 -75.149731468110 315.052814090862 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.20 1.99 0.39 2.02 1.12 1.69 + 2 F 9 9.81 1.98 0.42 2.49 1.56 3.36 + 3 H 1 0.60 0.52 0.08 + 4 H 1 0.68 0.49 0.19 + 5 H 1 0.70 0.49 0.21 + 6 Cl 17 17.00 2.00 1.96 5.91 1.12 3.18 0.86 1.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.523774 0.000000 8.312836 + 1 0 1 0 -2.517803 0.000000 27.844103 + 1 0 0 1 -1.766900 0.000000 23.702076 + + 2 2 0 0 -20.008118 0.000000 12.756355 + 2 1 1 0 -1.308163 0.000000 8.334233 + 2 1 0 1 -2.797506 0.000000 17.492341 + 2 0 2 0 -32.848444 0.000000 165.777832 + 2 0 1 1 -6.043695 0.000000 53.671760 + 2 0 0 2 -23.311207 0.000000 56.679649 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.592606 0.964131 -0.874244 0.166240 -0.037217 0.247287 + 2 F 0.591655 3.899484 2.062418 -0.013311 -0.035509 -0.046210 + 3 H -0.092796 2.195667 0.087898 -0.093836 -0.271887 -0.099303 + 4 H 0.609194 0.950955 -2.237989 -0.005110 -0.030818 0.148582 + 5 H -1.860035 0.804469 0.448733 0.211259 -0.064634 0.030888 + 6 Cl 0.463954 -0.999243 0.711008 -0.265242 0.440065 -0.281244 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 4 energy= -595.230835 + string: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55322989 0.80511553 -0.84693880 2.000 + 2 1.39123713 5.06704745 2.78092455 1.720 + 3 -0.10630189 2.48737036 0.25944939 1.300 + 4 0.60847855 0.95203765 -2.24175348 1.300 + 5 -2.04520004 0.80017986 0.23982803 1.300 + 6 0.89196955 -1.89094204 1.16645537 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 11, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 109.009 angstrom**2 + molecular volume = 67.505 angstrom**3 + G(cav/disp) = 1.405 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 207.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 207.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2561521404 2.75D+00 1.15D+00 207.7 + 2 -595.5100890165 1.46D+00 6.55D-01 207.8 + 3 -595.5457295055 5.92D-01 2.79D-01 207.9 + 4 -595.5522749944 2.30D-01 1.04D-01 208.0 + 5 -595.5532071556 2.96D-02 7.13D-03 208.1 + 6 -595.5533003302 1.30D-03 5.99D-04 208.2 + 7 -595.5533007374 2.45D-04 1.53D-04 208.4 + 8 -595.5533007516 5.02D-05 3.32D-05 208.7 + 9 -595.5533007529 1.05D-05 7.10D-06 208.9 + 10 -595.5533007464 2.22D-06 1.51D-06 209.0 + 11 -595.5533007492 4.66D-07 3.20D-07 209.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5533007492 + (electrostatic) solvation energy = 595.5533007492 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.553300749174 + One-electron energy = -1011.251227055753 + Two-electron energy = 323.423925264675 + Nuclear repulsion energy = 85.644286499272 + COSMO energy = 6.629714542632 + + Time for solution = 1.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0726 + 2 -25.8001 + 3 -11.2071 + 4 -10.4663 + 5 -7.9301 + 6 -7.9267 + 7 -7.9266 + 8 -1.2273 + 9 -1.1061 + 10 -0.9422 + 11 -0.7221 + 12 -0.5460 + 13 -0.4768 + 14 -0.4375 + 15 -0.4159 + 16 -0.3387 + 17 -0.3382 + 18 -0.3215 + 19 0.1641 + 20 0.2849 + 21 0.3783 + 22 0.3937 + 23 0.7308 + 24 0.8109 + 25 0.8315 + 26 0.8643 + 27 0.9353 + 28 1.0268 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.227252D+00 + MO Center= 7.4D-01, 2.7D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.832039 2 F s 10 -0.253588 2 F s + 11 0.228937 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.106124D+00 + MO Center= 1.6D-01, -3.9D-01, 2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.454184 6 Cl s 6 0.392822 1 C s + 26 -0.361299 6 Cl s 34 0.349095 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.421853D-01 + MO Center= -1.8D-03, -4.9D-03, 3.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.504128 1 C s 34 -0.397237 6 Cl s + 30 -0.363889 6 Cl s 26 0.298163 6 Cl s + 2 0.170094 1 C s 1 -0.166666 1 C s + + Vector 11 Occ=2.000000D+00 E=-7.220762D-01 + MO Center= -2.2D-01, 4.1D-01, -5.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.290471 1 C pz 3 0.288047 1 C px + 9 -0.258106 1 C pz 7 0.253432 1 C px + 21 0.245329 4 H s 23 -0.202777 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.459681D-01 + MO Center= -5.4D-02, 2.3D-01, -1.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.293494 1 C py 8 0.268805 1 C py + 19 0.215102 3 H s 33 0.207892 6 Cl pz + 31 0.195702 6 Cl px 20 0.188326 3 H s + 37 0.158169 6 Cl pz 35 0.150581 6 Cl px + + Vector 13 Occ=2.000000D+00 E=-4.767613D-01 + MO Center= 2.1D-01, -6.1D-01, 3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.463689 6 Cl py 36 0.370537 6 Cl py + 28 -0.217836 6 Cl py 9 0.186358 1 C pz + 33 -0.176138 6 Cl pz 7 0.155663 1 C px + 3 0.150354 1 C px + + Vector 14 Occ=2.000000D+00 E=-4.374974D-01 + MO Center= 4.6D-01, -9.6D-01, 5.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.413245 6 Cl pz 31 0.403654 6 Cl px + 37 -0.379751 6 Cl pz 35 0.372609 6 Cl px + 29 0.191708 6 Cl pz 27 -0.187296 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.158948D-01 + MO Center= 3.0D-01, -5.0D-01, 4.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.373771 6 Cl px 35 0.346251 6 Cl px + 33 0.277733 6 Cl pz 37 0.251302 6 Cl pz + 32 0.245530 6 Cl py 36 0.237840 6 Cl py + 27 -0.172829 6 Cl px 20 -0.169048 3 H s + + Vector 16 Occ=2.000000D+00 E=-3.386768D-01 + MO Center= 7.4D-01, 2.7D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461114 2 F py 18 -0.451685 2 F pz + 13 0.364426 2 F py 14 -0.357117 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.382464D-01 + MO Center= 7.4D-01, 2.7D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.582916 2 F px 12 0.461360 2 F px + 17 -0.203382 2 F py 18 -0.188547 2 F pz + 13 -0.160569 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.215026D-01 + MO Center= 6.5D-01, 2.5D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.390616 2 F pz 17 0.375280 2 F py + 14 0.312309 2 F pz 13 0.300543 2 F py + 20 -0.297886 3 H s 16 0.260389 2 F px + 6 0.251734 1 C s 12 0.208387 2 F px + 8 0.203141 1 C py 9 0.153477 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.641051D-01 + MO Center= -4.1D-02, -1.9D-02, -8.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619265 1 C s 8 -0.606351 1 C py + 36 -0.594872 6 Cl py 9 0.569545 1 C pz + 34 -0.496655 6 Cl s 7 0.470382 1 C px + 37 0.436471 6 Cl pz 35 0.292520 6 Cl px + 4 -0.239814 1 C py 32 -0.235117 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.849164D-01 + MO Center= -4.6D-01, 4.1D-01, -4.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.012817 1 C s 24 -1.389063 5 H s + 22 -1.206188 4 H s 7 -0.261650 1 C px + 9 -0.169940 1 C pz 8 -0.167369 1 C py + 34 -0.153093 6 Cl s + + Vector 21 Occ=0.000000D+00 E= 3.782758D-01 + MO Center= -2.6D-01, 1.1D+00, 1.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.698798 3 H s 6 -1.196802 1 C s + 9 -1.082094 1 C pz 24 1.007368 5 H s + 8 -0.815635 1 C py 22 -0.723128 4 H s + 7 0.364908 1 C px 30 -0.220192 6 Cl s + 4 -0.217339 1 C py 19 0.150650 3 H s + + Vector 22 Occ=0.000000D+00 E= 3.937136D-01 + MO Center= -1.5D-01, 5.6D-01, -7.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.322377 4 H s 24 -1.975805 5 H s + 7 -1.556139 1 C px 9 1.180359 1 C pz + 20 0.691694 3 H s 6 -0.646503 1 C s + 8 -0.445687 1 C py 3 -0.209797 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.308241D-01 + MO Center= 6.1D-01, -1.3D+00, 7.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.655181 6 Cl s 34 -1.660401 6 Cl s + 32 -0.431638 6 Cl py 26 -0.372869 6 Cl s + 36 0.293223 6 Cl py 20 0.268912 3 H s + 33 0.233818 6 Cl pz 31 0.227839 6 Cl px + 8 -0.218852 1 C py 6 -0.191813 1 C s + + Vector 24 Occ=0.000000D+00 E= 8.109202D-01 + MO Center= 3.7D-01, -7.9D-01, 5.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.800242 6 Cl pz 37 -0.774886 6 Cl pz + 32 0.608248 6 Cl py 31 0.542542 6 Cl px + 36 -0.532615 6 Cl py 35 -0.520950 6 Cl px + 29 -0.230580 6 Cl pz 24 0.208435 5 H s + 19 0.197417 3 H s 5 0.195363 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.314573D-01 + MO Center= 4.9D-01, -1.0D+00, 6.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.962178 6 Cl px 35 -0.944202 6 Cl px + 37 0.777960 6 Cl pz 33 -0.754157 6 Cl pz + 24 -0.322643 5 H s 27 -0.273692 6 Cl px + 22 0.245184 4 H s 29 0.214717 6 Cl pz + 36 -0.182165 6 Cl py 32 0.153623 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.643191D-01 + MO Center= 2.6D-01, -5.2D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.326479 6 Cl py 34 1.242916 6 Cl s + 32 -0.932013 6 Cl py 30 -0.802090 6 Cl s + 9 -0.777980 1 C pz 35 -0.583168 6 Cl px + 8 0.567609 1 C py 37 -0.471273 6 Cl pz + 5 0.376961 1 C pz 31 0.367609 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.352817D-01 + MO Center= -2.5D-01, -6.3D-02, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.867571 6 Cl s 8 0.847391 1 C py + 37 -0.705659 6 Cl pz 30 -0.616025 6 Cl s + 35 -0.574128 6 Cl px 22 -0.514966 4 H s + 7 0.468621 1 C px 33 0.441608 6 Cl pz + 3 -0.427591 1 C px 19 -0.409630 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.026807D+00 + MO Center= -3.5D-01, 5.6D-01, -5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.124618 1 C py 4 -0.847477 1 C py + 6 0.639110 1 C s 3 0.364874 1 C px + 19 -0.359378 3 H s 32 0.322818 6 Cl py + 5 0.321091 1 C pz 36 -0.314628 6 Cl py + 20 -0.279607 3 H s 30 0.275091 6 Cl s + + + center of mass + -------------- + x = 0.71645243 y = 0.63886667 z = 1.18426561 + + moments of inertia (a.u.) + ------------------ + 711.778203389942 -36.692668735896 -55.075678027903 + -36.692668735896 148.997335691457 -128.889859349786 + -55.075678027903 -128.889859349786 637.687621982257 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.88 1.99 0.39 1.60 1.16 1.74 + 2 F 9 9.87 1.98 0.41 2.47 1.59 3.41 + 3 H 1 0.72 0.44 0.28 + 4 H 1 0.63 0.50 0.13 + 5 H 1 0.60 0.48 0.11 + 6 Cl 17 17.31 2.00 1.96 5.91 1.10 2.98 0.89 2.46 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.792672 0.000000 22.822214 + 1 0 1 0 -3.136764 0.000000 22.527693 + 1 0 0 1 -3.112912 0.000000 38.033953 + + 2 2 0 0 -21.318954 0.000000 37.346000 + 2 1 1 0 -5.972421 0.000000 30.777785 + 2 1 0 1 -5.007301 0.000000 53.437031 + 2 0 2 0 -43.783172 0.000000 303.483920 + 2 0 1 1 -12.030891 0.000000 83.934515 + 2 0 0 2 -26.688894 0.000000 102.186502 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.553230 0.805116 -0.846939 -0.045488 -0.031206 -0.109096 + 2 F 1.391237 5.067047 2.780925 -0.072341 -0.005010 -0.005646 + 3 H -0.106302 2.487370 0.259449 0.037006 -0.012324 -0.008180 + 4 H 0.608479 0.952038 -2.241753 -0.031136 0.008427 0.119392 + 5 H -2.045200 0.800180 0.239828 0.133614 0.024719 0.010277 + 6 Cl 0.891970 -1.890942 1.166455 -0.021654 0.015394 -0.006747 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + string: finished bead 5 energy= -595.553301 + string: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.50833473 0.76583596 -0.76535242 2.000 + 2 1.32463643 5.64866748 2.83867627 1.720 + 3 0.28333064 2.43059081 0.52207382 1.300 + 4 0.46238048 1.05073273 -2.46320910 1.300 + 5 -2.59683823 0.93036012 -0.34179301 1.300 + 6 0.95706672 -2.51155263 1.18522780 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 30, 0 ) 0 + 3 ( 12, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 120 + molecular surface = 112.812 angstrom**2 + molecular volume = 69.059 angstrom**3 + G(cav/disp) = 1.424 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -94877,291 +74455,287 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.817D+04 #integrals = 1.767D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6515373677 6.83D-02 2.28D-02 205.4 - 2 -595.6519817544 2.05D-03 1.05D-03 205.5 - 3 -595.6519839680 3.08D-04 2.39D-04 205.6 - 4 -595.6519842902 6.30D-05 5.14D-05 205.7 - 5 -595.6519842836 8.68D-06 6.22D-06 205.7 - 6 -595.6519841884 2.10D-06 1.36D-06 205.8 - 7 -595.6519842970 7.04D-07 3.52D-07 205.9 + 1 -595.5267893556 1.08D+00 2.51D-01 209.4 + 2 -595.5997108051 3.29D-01 1.08D-01 209.5 + 3 -595.6087550791 1.28D-01 3.25D-02 209.5 + 4 -595.6097222615 1.34D-02 8.29D-03 209.6 + 5 -595.6097811411 1.73D-03 1.47D-03 209.8 + 6 -595.6097820824 4.20D-04 3.65D-04 210.0 + 7 -595.6097821406 1.04D-04 9.08D-05 210.3 + 8 -595.6097821412 2.60D-05 2.26D-05 210.5 + 9 -595.6097821428 6.50D-06 5.66D-06 210.6 + 10 -595.6097821387 1.63D-06 1.42D-06 210.8 + 11 -595.6097821405 4.05D-07 3.50D-07 210.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6519842970 - (electrostatic) solvation energy = 595.6519842970 (******** kcal/mol) + sol phase energy = -595.6097821405 + (electrostatic) solvation energy = 595.6097821405 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.651984297027 - One-electron energy = -1004.749748006346 - Two-electron energy = 320.209872047748 - Nuclear repulsion energy = 82.442738541615 - COSMO energy = 6.445153119956 + Total SCF energy = -595.609782140509 + One-electron energy = -991.715030367977 + Two-electron energy = 313.721698955932 + Nuclear repulsion energy = 75.972677550354 + COSMO energy = 6.410871721181 - Time for solution = 0.6s + Time for solution = 1.5s Final eigenvalues ----------------- 1 - 1 -104.0756 - 2 -25.8132 - 3 -11.2196 - 4 -10.4682 - 5 -7.9320 - 6 -7.9287 - 7 -7.9287 - 8 -1.2381 - 9 -1.0817 - 10 -0.9079 - 11 -0.6023 - 12 -0.5932 - 13 -0.4842 - 14 -0.4333 - 15 -0.4326 - 16 -0.3483 - 17 -0.3482 - 18 -0.3292 - 19 0.1646 - 20 0.3090 - 21 0.3450 - 22 0.4564 - 23 0.7301 - 24 0.8092 - 25 0.8096 - 26 0.8643 - 27 0.9546 - 28 0.9783 + 1 -104.0813 + 2 -25.7983 + 3 -11.2642 + 4 -10.4705 + 5 -7.9340 + 6 -7.9314 + 7 -7.9314 + 8 -1.2265 + 9 -1.0549 + 10 -0.9260 + 11 -0.6341 + 12 -0.5463 + 13 -0.4682 + 14 -0.4376 + 15 -0.4319 + 16 -0.3378 + 17 -0.3376 + 18 -0.3238 + 19 0.0994 + 20 0.2831 + 21 0.3397 + 22 0.3542 + 23 0.7197 + 24 0.7952 + 25 0.8016 + 26 0.8629 + 27 0.9614 + 28 1.0213 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.238053D+00 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.226489D+00 + MO Center= 7.0D-01, 3.0D+00, 1.5D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.826439 2 F s 10 -0.253091 2 F s - 11 0.230046 2 F s + 15 0.834714 2 F s 10 -0.253912 2 F s + 11 0.228551 2 F s - Vector 9 Occ=2.000000D+00 E=-1.081653D+00 - MO Center= 2.0D-01, -7.5D-01, 1.7D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.054902D+00 + MO Center= 3.6D-01, -9.8D-01, 4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.509311 6 Cl s 34 0.412726 6 Cl s - 26 -0.405556 6 Cl s 6 0.310902 1 C s + 30 0.530224 6 Cl s 34 0.454732 6 Cl s + 26 -0.423570 6 Cl s 6 0.259610 1 C s - Vector 10 Occ=2.000000D+00 E=-9.078699D-01 - MO Center= -2.1D-02, 2.7D-01, 4.4D-03, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.260062D-01 + MO Center= -1.2D-01, 2.3D-01, -2.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.590995 1 C s 34 -0.331309 6 Cl s - 30 -0.283500 6 Cl s 26 0.235342 6 Cl s - 1 -0.185757 1 C s 2 0.183134 1 C s + 6 0.590795 1 C s 34 -0.270825 6 Cl s + 30 -0.242906 6 Cl s 26 0.202699 6 Cl s + 2 0.194410 1 C s 1 -0.191283 1 C s + 21 0.152367 4 H s - Vector 11 Occ=2.000000D+00 E=-6.022735D-01 - MO Center= -1.7D-01, 5.8D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.340623D-01 + MO Center= -3.8D-01, 4.2D-01, -5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.325746 1 C px 7 0.263769 1 C px - 21 0.216558 4 H s 23 -0.215040 5 H s - 5 -0.196113 1 C pz 22 0.160632 4 H s - 24 -0.160094 5 H s 9 -0.159281 1 C pz + 3 0.300876 1 C px 5 -0.263481 1 C pz + 7 0.244737 1 C px 21 0.232509 4 H s + 9 -0.211765 1 C pz 23 -0.208917 5 H s - Vector 12 Occ=2.000000D+00 E=-5.932487D-01 - MO Center= 6.1D-02, 7.2D-01, 2.4D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-5.462877D-01 + MO Center= -1.6D-01, 5.2D-01, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.321767 1 C pz 9 0.287193 1 C pz - 19 0.229951 3 H s 3 0.181910 1 C px - 7 0.162061 1 C px + 5 0.247244 1 C pz 19 0.225045 3 H s + 9 0.218137 1 C pz 3 0.211760 1 C px + 20 0.207370 3 H s 7 0.196060 1 C px + 4 0.190116 1 C py 8 0.177773 1 C py - Vector 13 Occ=2.000000D+00 E=-4.841926D-01 - MO Center= 2.0D-01, -7.0D-01, 1.8D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-4.681661D-01 + MO Center= 3.1D-01, -8.8D-01, 3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.481533 6 Cl py 36 0.373615 6 Cl py - 8 -0.237373 1 C py 28 -0.226969 6 Cl py - 4 -0.225646 1 C py + 32 0.364602 6 Cl py 36 0.309794 6 Cl py + 33 -0.269883 6 Cl pz 37 -0.232024 6 Cl pz + 8 -0.206184 1 C py 4 -0.184542 1 C py + 31 -0.177444 6 Cl px 28 -0.173033 6 Cl py + 35 -0.152085 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.332901D-01 - MO Center= 3.0D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-4.375581D-01 + MO Center= 4.9D-01, -1.3D+00, 6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.514207 6 Cl pz 37 0.472009 6 Cl pz - 31 0.244120 6 Cl px 29 -0.238308 6 Cl pz - 35 0.224006 6 Cl px + 31 0.465898 6 Cl px 35 0.425543 6 Cl px + 33 -0.363271 6 Cl pz 37 -0.331868 6 Cl pz + 27 -0.216283 6 Cl px 29 0.168524 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.325824D-01 - MO Center= 2.6D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.319409D-01 + MO Center= 4.5D-01, -1.1D+00, 5.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.518057 6 Cl px 35 0.476273 6 Cl px - 33 -0.258438 6 Cl pz 27 -0.240061 6 Cl px - 37 -0.237661 6 Cl pz + 32 0.367594 6 Cl py 33 0.336782 6 Cl pz + 36 0.337184 6 Cl py 37 0.308899 6 Cl pz + 31 0.285942 6 Cl px 35 0.262552 6 Cl px + 28 -0.170538 6 Cl py 29 -0.156105 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.482818D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.378168D-01 + MO Center= 7.0D-01, 3.0D+00, 1.5D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.596259 2 F px 12 0.473709 2 F px - 18 -0.241278 2 F pz 14 -0.191953 2 F pz + 16 0.475710 2 F px 18 -0.412345 2 F pz + 12 0.375614 2 F px 14 -0.325575 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.481904D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.376201D-01 + MO Center= 7.0D-01, 3.0D+00, 1.5D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.482738 2 F py 18 -0.404773 2 F pz - 13 0.384355 2 F py 14 -0.320811 2 F pz + 16 0.406148 2 F px 17 -0.372996 2 F py + 18 0.336691 2 F pz 12 0.320765 2 F px + 13 -0.294661 2 F py 14 0.265880 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.292344D-01 - MO Center= 8.6D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 + Vector 18 Occ=2.000000D+00 E=-3.237882D-01 + MO Center= 6.5D-01, 2.8D+00, 1.4D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.401399 2 F pz 17 0.385334 2 F py - 14 0.327472 2 F pz 13 0.313750 2 F py - 20 -0.313768 3 H s 6 0.305030 1 C s - 9 0.212821 1 C pz 16 0.186367 2 F px - 12 0.152133 2 F px + 17 0.481941 2 F py 13 0.381578 2 F py + 18 0.347998 2 F pz 14 0.275551 2 F pz + 20 -0.270506 3 H s 6 0.233176 1 C s + 8 0.154199 1 C py 16 0.154132 2 F px - Vector 19 Occ=0.000000D+00 E= 1.645592D-01 - MO Center= 5.9D-02, -5.0D-02, 7.5D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 9.942053D-02 + MO Center= -1.3D-02, -2.1D-01, -5.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.878299 1 C py 6 -0.781909 1 C s - 36 0.760259 6 Cl py 34 0.462197 6 Cl s - 4 0.344653 1 C py 32 0.304452 6 Cl py - 7 -0.152563 1 C px + 6 0.650690 1 C s 8 -0.635248 1 C py + 36 -0.475214 6 Cl py 4 -0.306552 1 C py + 9 0.296724 1 C pz 37 0.296952 6 Cl pz + 34 -0.268603 6 Cl s 32 -0.252512 6 Cl py + 7 0.224896 1 C px 35 0.221378 6 Cl px - Vector 20 Occ=0.000000D+00 E= 3.089652D-01 - MO Center= -3.8D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 2.830506D-01 + MO Center= -8.3D-01, 5.1D-01, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.967193 1 C s 24 -1.380874 5 H s - 22 -1.350900 4 H s 9 -0.625633 1 C pz - 7 -0.422533 1 C px 8 0.272088 1 C py - 20 -0.196317 3 H s 30 0.175800 6 Cl s + 6 1.681343 1 C s 24 -1.452499 5 H s + 22 -0.985007 4 H s 7 -0.590065 1 C px + 9 -0.374917 1 C pz 8 0.223460 1 C py + 3 -0.164946 1 C px - Vector 21 Occ=0.000000D+00 E= 3.449995D-01 - MO Center= -3.5D-01, 7.6D-01, -4.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.396544D-01 + MO Center= 8.7D-02, 1.1D+00, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.534709 4 H s 24 -1.503137 5 H s - 7 -1.243717 1 C px 9 0.750500 1 C pz - 3 -0.243871 1 C px 8 -0.156683 1 C py + 20 1.593436 3 H s 6 -1.013439 1 C s + 8 -0.696171 1 C py 7 -0.643528 1 C px + 22 0.402355 4 H s 9 -0.396918 1 C pz + 24 -0.309098 5 H s 4 -0.199843 1 C py + 19 0.161128 3 H s 3 -0.155839 1 C px - Vector 22 Occ=0.000000D+00 E= 4.563705D-01 - MO Center= 3.5D-01, 1.1D+00, 8.0D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.542406D-01 + MO Center= -2.3D-01, 5.8D-01, -9.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.020868 3 H s 9 -1.073204 1 C pz - 6 -0.881250 1 C s 7 -0.575298 1 C px - 8 -0.513417 1 C py 24 -0.318769 5 H s - 22 -0.316328 4 H s 15 -0.263545 2 F s - 5 -0.213301 1 C pz 17 0.205873 2 F py + 22 1.918270 4 H s 24 -1.203545 5 H s + 9 1.157642 1 C pz 7 -1.031733 1 C px + 20 -0.375854 3 H s 6 -0.303118 1 C s + 5 0.233542 1 C pz 3 -0.196953 1 C px - Vector 23 Occ=0.000000D+00 E= 7.301448D-01 - MO Center= 3.7D-01, -1.6D+00, 2.9D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.197028D-01 + MO Center= 6.3D-01, -1.6D+00, 7.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.715165 6 Cl s 30 1.697546 6 Cl s - 32 -0.504467 6 Cl py 26 -0.379995 6 Cl s - 36 0.306958 6 Cl py 8 -0.255982 1 C py - 28 0.152655 6 Cl py + 30 1.712535 6 Cl s 34 -1.663661 6 Cl s + 26 -0.390555 6 Cl s 32 -0.390167 6 Cl py + 36 0.286636 6 Cl py 33 0.211009 6 Cl pz + 31 0.162068 6 Cl px 37 -0.152833 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.091933D-01 - MO Center= 2.7D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 7.952436D-01 + MO Center= 4.0D-01, -1.0D+00, 4.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.133775 6 Cl pz 37 -1.047048 6 Cl pz - 29 -0.326904 6 Cl pz 36 -0.247544 6 Cl py - 9 -0.240599 1 C pz 32 0.232144 6 Cl py - 19 0.203088 3 H s 31 0.186212 6 Cl px - 5 0.180668 1 C pz 35 -0.168904 6 Cl px + 33 0.950044 6 Cl pz 37 -0.887553 6 Cl pz + 31 -0.565227 6 Cl px 35 0.493783 6 Cl px + 9 -0.403708 1 C pz 21 -0.290898 4 H s + 29 -0.274988 6 Cl pz 5 0.250282 1 C pz + 7 0.215252 1 C px 32 0.185176 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.096169D-01 - MO Center= 2.8D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.015605D-01 + MO Center= 3.4D-01, -1.1D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.124423 6 Cl px 35 -1.035768 6 Cl px - 27 -0.324301 6 Cl px 7 -0.274036 1 C px - 33 -0.222052 6 Cl pz 23 -0.216663 5 H s - 32 0.214029 6 Cl py 36 -0.212844 6 Cl py - 37 0.204623 6 Cl pz 3 0.183115 1 C px + 31 0.935497 6 Cl px 35 -0.887247 6 Cl px + 32 0.500528 6 Cl py 36 -0.419151 6 Cl py + 33 0.404951 6 Cl pz 37 -0.401116 6 Cl pz + 27 -0.269811 6 Cl px 7 -0.247556 1 C px + 23 -0.225493 5 H s 3 0.212460 1 C px - Vector 26 Occ=0.000000D+00 E= 8.642509D-01 - MO Center= 1.8D-01, -7.3D-01, 1.6D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.628745D-01 + MO Center= 1.9D-01, -5.8D-01, 2.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.525508 6 Cl py 34 1.333384 6 Cl s - 8 0.996814 1 C py 32 -1.001646 6 Cl py - 30 -0.872682 6 Cl s 6 -0.349011 1 C s - 35 -0.342666 6 Cl px 4 -0.309341 1 C py - 28 0.277765 6 Cl py 37 -0.258721 6 Cl pz + 36 1.265337 6 Cl py 34 0.997127 6 Cl s + 32 -0.953738 6 Cl py 30 -0.711702 6 Cl s + 9 -0.663809 1 C pz 8 0.638596 1 C py + 35 -0.384333 6 Cl px 37 -0.318254 6 Cl pz + 7 -0.310504 1 C px 5 0.305848 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.546180D-01 - MO Center= 5.6D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.613852D-01 + MO Center= -1.6D-01, -2.2D-01, -2.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.271715 1 C px 9 -0.744961 1 C pz - 3 -0.653051 1 C px 35 -0.556795 6 Cl px - 23 0.472993 5 H s 21 -0.467076 4 H s - 5 0.381394 1 C pz 31 0.351595 6 Cl px - 37 0.329323 6 Cl pz 33 -0.208764 6 Cl pz + 9 0.808185 1 C pz 37 -0.751178 6 Cl pz + 8 0.738021 1 C py 33 0.572662 6 Cl pz + 5 -0.567482 1 C pz 34 0.507695 6 Cl s + 30 -0.425660 6 Cl s 19 -0.405213 3 H s + 4 -0.383118 1 C py 35 -0.361553 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.783316D-01 - MO Center= -1.2D-01, 3.4D-01, -1.5D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 1.021333D+00 + MO Center= 1.7D-02, 9.2D-02, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.320896 1 C pz 7 0.749092 1 C px - 5 -0.714109 1 C pz 37 -0.538698 6 Cl pz - 19 -0.426686 3 H s 3 -0.417000 1 C px - 33 0.327846 6 Cl pz 21 0.317356 4 H s - 23 0.311523 5 H s 35 -0.306036 6 Cl px + 7 1.553270 1 C px 9 -0.922444 1 C pz + 3 -0.694428 1 C px 22 -0.569019 4 H s + 35 -0.548363 6 Cl px 24 0.460995 5 H s + 21 -0.433323 4 H s 23 0.404033 5 H s + 8 0.376503 1 C py 31 0.355174 6 Cl px center of mass -------------- - x = 0.74690600 y = 0.34221929 z = 1.31546051 + x = 0.73441562 y = 0.48014822 z = 1.21597996 moments of inertia (a.u.) ------------------ - 805.654562930342 -89.000063405811 -76.850073985570 - -89.000063405811 232.494427178160 -274.390599798237 - -76.850073985570 -274.390599798237 653.840182599457 + 939.582064649467 -27.847859863931 -54.057991800129 + -27.847859863931 152.088693739913 -151.576511014511 + -54.057991800129 -151.576511014511 864.190779864214 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.27 - 4 H 1 0.73 0.47 0.25 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 + 1 C 6 6.59 1.99 0.37 1.44 1.19 1.61 + 2 F 9 9.89 1.98 0.41 2.47 1.59 3.43 + 3 H 1 0.73 0.40 0.34 + 4 H 1 0.69 0.48 0.21 + 5 H 1 0.69 0.43 0.26 + 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.93 0.91 2.59 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -95170,19 +74744,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.910707 0.000000 24.220066 - 1 0 1 0 -2.410433 0.000000 13.269350 - 1 0 0 1 -3.714968 0.000000 43.034338 + 1 1 0 0 -1.901633 0.000000 23.290727 + 1 0 1 0 -3.429921 0.000000 17.148312 + 1 0 0 1 -3.459125 0.000000 38.821916 - 2 2 0 0 -22.239934 0.000000 40.484653 - 2 1 1 0 -6.577259 0.000000 49.856195 - 2 1 0 1 -6.422298 0.000000 68.630596 - 2 0 2 0 -39.607921 0.000000 302.404172 - 2 0 1 1 -15.274912 0.000000 144.506283 - 2 0 0 2 -33.146165 0.000000 150.737207 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.927243 0.000000 39.951625 + 2 1 1 0 -6.161732 0.000000 22.901277 + 2 1 0 1 -4.206676 0.000000 55.356634 + 2 0 2 0 -50.921928 0.000000 405.797650 + 2 0 1 1 -13.849593 0.000000 88.553668 + 2 0 0 2 -27.137855 0.000000 106.375119 NWChem Gradients Module ----------------------- @@ -95199,2279 +74770,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.143751 1.248580 -0.019478 -0.005368 -0.002688 -0.011028 - 2 F 1.800456 4.559810 3.962546 0.002506 0.008333 0.006548 - 3 H 0.698120 2.270533 1.607148 0.003348 -0.001019 0.004529 - 4 H 0.725385 1.649610 -1.808498 0.000640 0.000256 0.000487 - 5 H -2.172561 1.295165 -0.087380 -0.000548 -0.000290 0.000783 - 6 Cl 0.566325 -2.380925 0.457472 -0.000578 -0.004593 -0.001318 + 1 C -0.508335 0.765836 -0.765352 -0.001163 -0.069226 -0.104016 + 2 F 1.324636 5.648667 2.838676 0.002666 0.012731 0.009791 + 3 H 0.283331 2.430591 0.522074 0.011195 0.038161 0.014585 + 4 H 0.462380 1.050733 -2.463209 0.001547 0.024555 0.030367 + 5 H -2.596838 0.930360 -0.341793 -0.031538 0.026748 0.024266 + 6 Cl 0.957067 -2.511553 1.185228 0.017292 -0.032970 0.025007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 9 energy= -595.651984 - string: sum0,sum0_old= 2.7862771160509392E-002 2.9076300600747045E-002 1 T 1.0000000000000000 2 - string: gmax,grms,xrms,xmax= 4.8359029691232701E-002 1.2441590457571780E-002 8.6094474695903547E-002 0.68305195958387088 - string: switching to damped Verlet, stepsize= 0.10000000000000001 -@zts 2 0.086094 0.683052 -595.7626426 -595.6375488 -595.6466434 -595.6375488 -595.6808807 210.4 - string: Path Energy # 2 - string: 1 -595.76264263441408 - string: 2 -595.75703929519204 - string: 3 -595.73067021510371 - string: 4 -595.68220793178455 - string: 5 -595.64497923848796 - string: 6 -595.63754878402131 - string: 7 -595.64446025605571 - string: 8 -595.65063122661377 - string: 9 -595.65198429702741 - string: 10 -595.64664337884915 - string: iteration # 3 - string: Damped Verlet step, stepsize= 0.10000000000000001 - string: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24554681 2.30025856 0.02178912 2.000 - 2 -0.41771221 4.95167041 0.37636700 1.720 - 3 0.80740266 1.78520835 1.67979521 1.300 - 4 0.77069217 1.73899946 -1.68226301 1.300 - 5 -2.07069505 1.34294658 -0.00845935 1.300 - 6 0.57836378 -3.42069625 0.29169941 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 169 ) 169 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 135 ) 135 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.576 angstrom**2 - molecular volume = 55.283 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 210.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 210.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.819D+04 #integrals = 1.684D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7570978641 1.50D-03 5.34D-04 206.5 - 2 -595.7570980585 1.31D-05 5.11D-06 206.5 - 3 -595.7570980127 1.04D-06 3.77D-07 206.6 - 4 -595.7570980551 1.15D-06 5.10D-07 206.7 - 5 -595.7570980815 6.92D-07 2.07D-07 206.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7570980815 - (electrostatic) solvation energy = 595.7570980815 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.757098081511 - One-electron energy = -1003.279645221986 - Two-electron energy = 319.065794050404 - Nuclear repulsion energy = 81.915394306439 - COSMO energy = 6.541358783632 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1101 - 3 -11.2225 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5396 - 9 -0.9466 - 10 -0.9228 - 11 -0.6639 - 12 -0.6541 - 13 -0.6233 - 14 -0.5015 - 15 -0.5006 - 16 -0.3625 - 17 -0.3623 - 18 -0.3589 - 19 0.3032 - 20 0.3414 - 21 0.3645 - 22 0.3895 - 23 0.7442 - 24 0.8693 - 25 0.8729 - 26 0.8830 - 27 0.9602 - 28 0.9638 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.466278D-01 - MO Center= 2.0D-01, -1.1D+00, 1.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.487486 6 Cl s 30 0.482812 6 Cl s - 26 -0.404094 6 Cl s 6 0.267841 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.227821D-01 - MO Center= -2.2D-02, 5.6D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.503846 1 C s 34 -0.286784 6 Cl s - 30 -0.271622 6 Cl s 15 -0.249824 2 F s - 26 0.230258 6 Cl s 2 0.185137 1 C s - 1 -0.174616 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.638565D-01 - MO Center= -1.7D-01, 2.0D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.335595 2 F pz 14 0.312200 2 F pz - 5 0.224105 1 C pz 16 0.218400 2 F px - 9 0.208671 1 C pz 12 0.202339 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.541402D-01 - MO Center= -2.1D-01, 2.0D+00, 6.7D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.372520 2 F px 12 0.345706 2 F px - 7 0.221492 1 C px 18 -0.219938 2 F pz - 3 0.211999 1 C px 14 -0.204111 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.233013D-01 - MO Center= -1.7D-01, 2.1D+00, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.459106 2 F py 13 0.387157 2 F py - 4 -0.266870 1 C py 18 0.179854 2 F pz - 14 0.157711 2 F pz - - Vector 14 Occ=2.000000D+00 E=-5.015224D-01 - MO Center= -2.5D-01, 1.6D+00, -6.6D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.374791 2 F px 12 0.313395 2 F px - 3 -0.274962 1 C px 24 0.230765 5 H s - 22 -0.216277 4 H s 23 0.208904 5 H s - 21 -0.195160 4 H s 18 -0.187498 2 F pz - 14 -0.156658 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.006248D-01 - MO Center= -3.7D-02, 1.7D+00, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.374933 2 F pz 14 0.314449 2 F pz - 5 -0.274104 1 C pz 19 -0.235984 3 H s - 20 -0.226012 3 H s 16 0.203348 2 F px - 12 0.170342 2 F px 9 -0.159401 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.625288D-01 - MO Center= 3.0D-01, -1.8D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580108 6 Cl pz 33 0.548890 6 Cl pz - 29 -0.262758 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623446D-01 - MO Center= 3.0D-01, -1.8D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.581183 6 Cl px 31 0.550287 6 Cl px - 27 -0.263385 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589148D-01 - MO Center= 3.0D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575253 6 Cl py 32 0.552507 6 Cl py - 28 -0.263591 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.032361D-01 - MO Center= -3.8D-02, 9.7D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.850253 1 C s 20 -1.182196 3 H s - 22 -0.945001 4 H s 24 -0.941492 5 H s - 8 -0.891164 1 C py 15 0.266898 2 F s - 4 -0.207390 1 C py 7 0.178953 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.414067D-01 - MO Center= -2.1D-01, 1.0D+00, -2.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.037741 1 C s 22 -1.005407 4 H s - 24 -0.914997 5 H s 9 -0.839527 1 C pz - 20 0.814540 3 H s 7 -0.492723 1 C px - 15 -0.391557 2 F s 8 0.329388 1 C py - 17 0.328404 2 F py 5 -0.187502 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.645008D-01 - MO Center= -3.6D-01, 8.3D-01, -3.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.493435 5 H s 22 1.411794 4 H s - 7 -1.187111 1 C px 9 0.636345 1 C pz - 3 -0.286560 1 C px 8 -0.166336 1 C py - 16 0.160913 2 F px 5 0.154815 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.894523D-01 - MO Center= 2.1D-01, 1.1D+00, 5.6D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.502894 3 H s 9 -0.934010 1 C pz - 6 -0.871628 1 C s 8 -0.655422 1 C py - 15 0.554580 2 F s 17 -0.424937 2 F py - 7 -0.422435 1 C px 22 -0.423998 4 H s - 24 -0.356964 5 H s 5 -0.204340 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.442166D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745944 6 Cl s 34 -1.610547 6 Cl s - 26 -0.416708 6 Cl s 6 -0.397740 1 C s - 4 -0.256211 1 C py 32 -0.199571 6 Cl py - 20 0.188040 3 H s 36 0.178897 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.692531D-01 - MO Center= 2.5D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.850833 6 Cl pz 31 0.796632 6 Cl px - 37 0.786785 6 Cl pz 35 -0.737132 6 Cl px - 9 0.360137 1 C pz 7 -0.332406 1 C px - 21 0.246841 4 H s 29 0.247253 6 Cl pz - 27 -0.231467 6 Cl px 32 0.168311 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.728720D-01 - MO Center= 2.7D-01, -1.5D+00, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.872225 6 Cl px 35 -0.808182 6 Cl px - 33 0.793926 6 Cl pz 37 -0.736493 6 Cl pz - 7 -0.338193 1 C px 9 -0.337746 1 C pz - 27 -0.253316 6 Cl px 29 -0.230520 6 Cl pz - 23 -0.198956 5 H s 19 0.179096 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.830187D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.027264 6 Cl py 36 -0.925240 6 Cl py - 4 -0.507812 1 C py 8 0.382619 1 C py - 6 -0.343848 1 C s 28 -0.300028 6 Cl py - 33 0.223624 6 Cl pz 20 0.214707 3 H s - 37 -0.211940 6 Cl pz 19 0.162467 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.601809D-01 - MO Center= -1.6D-01, 1.0D+00, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.200403 1 C pz 7 0.789966 1 C px - 5 -0.640909 1 C pz 19 -0.513020 3 H s - 3 -0.433962 1 C px 37 -0.303871 6 Cl pz - 23 0.301846 5 H s 33 0.302060 6 Cl pz - 21 0.241926 4 H s 35 -0.190966 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.638106D-01 - MO Center= -5.6D-02, 9.7D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.107180 1 C px 9 -0.752697 1 C pz - 3 -0.618698 1 C px 21 -0.481765 4 H s - 23 0.445546 5 H s 5 0.418376 1 C pz - 35 -0.329727 6 Cl px 31 0.326383 6 Cl px - 37 0.227711 6 Cl pz 33 -0.225911 6 Cl pz - - - center of mass - -------------- - x = 0.12821776 y = 0.10094608 z = 0.25512445 - - moments of inertia (a.u.) - ------------------ - 952.745118178397 116.148410319796 -0.669634323345 - 116.148410319796 27.056245750987 0.599039239416 - -0.669634323345 0.599039239416 966.045713131779 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.80 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.491267 0.000000 4.106893 - 1 0 1 0 2.265383 0.000000 5.081903 - 1 0 0 1 -0.424057 0.000000 8.466001 - - 2 2 0 0 -20.576074 0.000000 13.152334 - 2 1 1 0 2.697821 0.000000 -55.636419 - 2 1 0 1 -0.065736 0.000000 1.498304 - 2 0 2 0 -40.148860 0.000000 459.352857 - 2 0 1 1 0.350307 0.000000 0.172645 - 2 0 0 2 -20.268303 0.000000 8.376015 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245547 2.300259 0.021789 -0.007236 0.011232 -0.013032 - 2 F -0.417712 4.951670 0.376367 0.011862 -0.006097 0.018750 - 3 H 0.807403 1.785208 1.679795 -0.002057 0.015174 0.003954 - 4 H 0.770692 1.738999 -1.682263 0.002639 -0.013462 -0.007117 - 5 H -2.070695 1.342947 -0.008459 -0.004577 -0.013962 -0.002937 - 6 Cl 0.578364 -3.420696 0.291699 -0.000632 0.007115 0.000382 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.36 | - ---------------------------------------- -string: finished bead 2 energy= -595.757098 - string: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24847590 2.21496569 0.01161778 2.000 - 2 -0.12528197 4.98644944 0.87556606 1.720 - 3 0.80766643 1.78581425 1.68037709 1.300 - 4 0.75186455 1.72423074 -1.75047309 1.300 - 5 -2.12386309 1.33669627 -0.04836438 1.300 - 6 0.58717300 -3.17688545 0.36170204 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 169 ) 169 - 2 ( 24, 370 ) 370 - 3 ( 10, 120 ) 120 - 4 ( 10, 149 ) 149 - 5 ( 14, 139 ) 139 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.645 angstrom**2 - molecular volume = 55.287 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 211.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 211.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.895D+04 #integrals = 1.730D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7302083544 7.03D-03 2.00D-03 207.4 - 2 -595.7302122445 1.13D-04 4.46D-05 207.5 - 3 -595.7302126300 3.51D-06 1.69D-06 207.6 - 4 -595.7302123657 1.19D-06 3.97D-07 207.6 - 5 -595.7302124517 2.10D-06 1.00D-06 207.7 - 6 -595.7302122660 8.27D-07 2.90D-07 207.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7302122660 - (electrostatic) solvation energy = 595.7302122660 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.730212265967 - One-electron energy = -1003.907162605504 - Two-electron energy = 319.538881869784 - Nuclear repulsion energy = 82.047727663990 - COSMO energy = 6.590340805763 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.0855 - 3 -11.2302 - 4 -10.3612 - 5 -7.8241 - 6 -7.8240 - 7 -7.8240 - 8 -1.4915 - 9 -0.9505 - 10 -0.9178 - 11 -0.6475 - 12 -0.6228 - 13 -0.5768 - 14 -0.5088 - 15 -0.4952 - 16 -0.3629 - 17 -0.3627 - 18 -0.3570 - 19 0.2740 - 20 0.3066 - 21 0.3582 - 22 0.3805 - 23 0.7424 - 24 0.8668 - 25 0.8734 - 26 0.8982 - 27 0.9638 - 28 0.9686 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.491454D+00 - MO Center= -6.9D-02, 2.5D+00, 4.3D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.782779 2 F s 10 -0.246707 2 F s - 11 0.235358 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.505362D-01 - MO Center= 2.0D-01, -9.4D-01, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.475004 6 Cl s 34 0.477134 6 Cl s - 26 -0.397158 6 Cl s 6 0.285443 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.178458D-01 - MO Center= 1.4D-03, 4.4D-01, 9.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.512595 1 C s 34 -0.305112 6 Cl s - 30 -0.284082 6 Cl s 26 0.241907 6 Cl s - 15 -0.214574 2 F s 2 0.184761 1 C s - 1 -0.175122 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.474852D-01 - MO Center= -9.7D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.250042 2 F py 5 0.248310 1 C pz - 13 -0.222025 2 F py 18 0.218895 2 F pz - 9 0.202491 1 C pz 14 0.203497 2 F pz - 16 0.174918 2 F px 12 0.161176 2 F px - 19 0.158450 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.228348D-01 - MO Center= -1.3D-01, 1.9D+00, 1.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.338666 2 F px 12 0.310681 2 F px - 7 0.238940 1 C px 3 0.229648 1 C px - 18 -0.210843 2 F pz 14 -0.193368 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.767528D-01 - MO Center= -6.5D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.356435 2 F pz 17 0.334817 2 F py - 14 0.307108 2 F pz 13 0.278355 2 F py - 4 -0.225616 1 C py 8 -0.168146 1 C py - 16 0.163585 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.088368D-01 - MO Center= -1.7D-01, 1.8D+00, 8.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.398824 2 F px 12 0.337941 2 F px - 3 -0.251339 1 C px 18 -0.216317 2 F pz - 24 0.212817 5 H s 22 -0.208646 4 H s - 23 0.188689 5 H s 14 -0.183063 2 F pz - 21 -0.183562 4 H s - - Vector 15 Occ=2.000000D+00 E=-4.951873D-01 - MO Center= 1.7D-02, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.304309 2 F pz 17 0.295411 2 F py - 14 -0.259354 2 F pz 5 0.243006 1 C pz - 13 0.243005 2 F py 19 0.220191 3 H s - 16 -0.201035 2 F px 20 0.174115 3 H s - 12 -0.170393 2 F px 9 0.161250 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.629182D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.536399 6 Cl pz 33 0.507482 6 Cl pz - 29 -0.242946 6 Cl pz 35 0.214868 6 Cl px - 31 0.203355 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.626871D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.540713 6 Cl px 31 0.511754 6 Cl px - 27 -0.244953 6 Cl px 37 -0.211179 6 Cl pz - 33 -0.199798 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.569727D-01 - MO Center= 3.0D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572247 6 Cl py 32 0.546505 6 Cl py - 28 -0.260810 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.740495D-01 - MO Center= -7.1D-02, 1.4D+00, 1.5D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.883701 3 H s 8 0.813536 1 C py - 15 -0.434696 2 F s 9 -0.388139 1 C pz - 17 0.385176 2 F py 4 0.340953 1 C py - 7 -0.328391 1 C px 13 0.219568 2 F py - 18 0.174064 2 F pz 6 -0.170120 1 C s - - Vector 20 Occ=0.000000D+00 E= 3.065991D-01 - MO Center= -2.2D-01, 7.9D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.144434 1 C s 22 -1.264477 4 H s - 24 -1.202765 5 H s 20 -0.683359 3 H s - 8 -0.408150 1 C py 9 -0.293071 1 C pz - 1 -0.168625 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.582338D-01 - MO Center= -3.7D-01, 8.3D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.456842 5 H s 22 1.400722 4 H s - 7 -1.137133 1 C px 9 0.683269 1 C pz - 3 -0.278332 1 C px 5 0.167934 1 C pz - 8 -0.150075 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.805245D-01 - MO Center= 2.4D-01, 1.0D+00, 6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.788220 3 H s 9 -1.172773 1 C pz - 7 -0.673147 1 C px 24 -0.665749 5 H s - 22 -0.597330 4 H s 6 -0.581386 1 C s - 8 -0.430481 1 C py 15 0.339129 2 F s - 17 -0.294426 2 F py 5 -0.242210 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.424115D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742646 6 Cl s 34 -1.599102 6 Cl s - 26 -0.417840 6 Cl s 6 -0.326632 1 C s - 4 -0.248696 1 C py 32 -0.214274 6 Cl py - 36 0.205287 6 Cl py 8 0.182818 1 C py - 20 0.164654 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.667592D-01 - MO Center= 2.5D-01, -1.3D+00, 1.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.891201 6 Cl px 35 -0.820312 6 Cl px - 33 -0.732769 6 Cl pz 37 0.674514 6 Cl pz - 7 -0.396352 1 C px 9 0.336301 1 C pz - 27 -0.259275 6 Cl px 21 0.248757 4 H s - 29 0.213182 6 Cl pz 23 -0.199836 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.734113D-01 - MO Center= 2.6D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.912171 6 Cl pz 37 -0.845755 6 Cl pz - 31 0.746471 6 Cl px 35 -0.691171 6 Cl px - 9 -0.456082 1 C pz 7 -0.351615 1 C px - 29 -0.264892 6 Cl pz 20 0.232995 3 H s - 27 -0.216829 6 Cl px 19 0.202781 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.981731D-01 - MO Center= 2.1D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.084459 6 Cl py 36 -0.974820 6 Cl py - 4 -0.448751 1 C py 8 0.347648 1 C py - 28 -0.316318 6 Cl py 6 -0.258395 1 C s - 20 0.163366 3 H s 19 0.158970 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.638399D-01 - MO Center= -1.2D-01, 9.4D-01, -1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.045728 1 C pz 7 1.024732 1 C px - 3 -0.570323 1 C px 5 -0.546056 1 C pz - 19 -0.449497 3 H s 23 0.395305 5 H s - 35 -0.287600 6 Cl px 31 0.281692 6 Cl px - 37 -0.270777 6 Cl pz 33 0.264325 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.685720D-01 - MO Center= -1.1D-01, 8.6D-01, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.975320 1 C pz 7 -0.864468 1 C px - 5 -0.548269 1 C pz 21 0.517744 4 H s - 3 0.500380 1 C px 23 -0.364682 5 H s - 35 0.333943 6 Cl px 37 -0.327202 6 Cl pz - 31 -0.323325 6 Cl px 33 0.318154 6 Cl pz - - - center of mass - -------------- - x = 0.21165380 y = 0.21896835 z = 0.42473368 - - moments of inertia (a.u.) - ------------------ - 901.523212759864 87.001583523269 0.748997213635 - 87.001583523269 28.409432448203 -36.573918974307 - 0.748997213635 -36.573918974307 904.669787485330 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.49 1.06 1.33 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.618387 0.000000 6.799216 - 1 0 1 0 1.852635 0.000000 9.007528 - 1 0 0 1 -0.723220 0.000000 13.980276 - - 2 2 0 0 -20.427692 0.000000 12.101248 - 2 1 1 0 2.114549 0.000000 -40.736317 - 2 1 0 1 -0.094790 0.000000 2.749719 - 2 0 2 0 -39.743519 0.000000 432.741621 - 2 0 1 1 -0.545506 0.000000 19.831603 - 2 0 0 2 -20.437768 0.000000 15.014598 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.248476 2.214966 0.011618 -0.020458 -0.025685 -0.032399 - 2 F -0.125282 4.986449 0.875566 0.023181 0.022448 0.044274 - 3 H 0.807666 1.785814 1.680377 0.000941 0.036769 0.009495 - 4 H 0.751865 1.724231 -1.750473 0.004926 -0.023313 -0.015878 - 5 H -2.123863 1.336696 -0.048364 -0.007560 -0.023325 -0.006492 - 6 Cl 0.587173 -3.176885 0.361702 -0.001030 0.013106 0.000999 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 3 energy= -595.730212 - string: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.22133756 1.97301309 -0.00817321 2.000 - 2 0.11406459 5.08333513 1.30338927 1.720 - 3 0.80533640 1.87893055 1.69976845 1.300 - 4 0.76753711 1.69683808 -1.78694608 1.300 - 5 -2.16363045 1.30592445 -0.05625862 1.300 - 6 0.57218945 -3.05483177 0.35272643 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 170 ) 170 - 2 ( 24, 388 ) 388 - 3 ( 8, 108 ) 108 - 4 ( 9, 148 ) 148 - 5 ( 14, 140 ) 140 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 102 - molecular surface = 89.381 angstrom**2 - molecular volume = 55.090 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 212.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 212.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.920D+04 #integrals = 1.742D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6818438616 4.14D-03 1.07D-03 208.3 - 2 -595.6818449406 1.49D-04 7.05D-05 208.4 - 3 -595.6818452410 2.14D-05 8.71D-06 208.5 - 4 -595.6818450798 3.08D-06 1.26D-06 208.6 - 5 -595.6818450845 8.18D-07 2.53D-07 208.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6818450845 - (electrostatic) solvation energy = 595.6818450845 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.681845084458 - One-electron energy = -1001.665900397075 - Two-electron energy = 318.652864518314 - Nuclear repulsion energy = 80.757318448420 - COSMO energy = 6.573872345883 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9784 - 2 -26.0174 - 3 -11.2461 - 4 -10.3675 - 5 -7.8304 - 6 -7.8301 - 7 -7.8301 - 8 -1.4085 - 9 -0.9626 - 10 -0.9203 - 11 -0.6335 - 12 -0.6026 - 13 -0.4995 - 14 -0.4954 - 15 -0.4658 - 16 -0.3678 - 17 -0.3675 - 18 -0.3565 - 19 0.1882 - 20 0.2987 - 21 0.3517 - 22 0.3658 - 23 0.7412 - 24 0.8567 - 25 0.8612 - 26 0.9177 - 27 0.9576 - 28 0.9597 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.408485D+00 - MO Center= 5.7D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.799533 2 F s 10 -0.250211 2 F s - 11 0.237747 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.626277D-01 - MO Center= 1.6D-01, -7.1D-01, 1.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.449161 6 Cl s 34 0.441226 6 Cl s - 26 -0.373297 6 Cl s 6 0.335059 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.203492D-01 - MO Center= 3.8D-02, 1.2D-01, 7.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.495628 1 C s 34 -0.354413 6 Cl s - 30 -0.325141 6 Cl s 26 0.277827 6 Cl s - 2 0.185081 1 C s 1 -0.170700 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.335031D-01 - MO Center= -1.8D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.314048 1 C pz 9 0.235125 1 C pz - 19 0.222983 3 H s 17 -0.209792 2 F py - 13 -0.186323 2 F py 3 0.181172 1 C px - 20 0.155139 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.026217D-01 - MO Center= -1.9D-01, 1.1D+00, -1.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.322165 1 C px 7 0.266216 1 C px - 21 0.211632 4 H s 23 -0.210582 5 H s - 5 -0.191436 1 C pz 9 -0.158285 1 C pz - 22 0.153168 4 H s 24 -0.152876 5 H s - 16 0.151843 2 F px - - Vector 13 Occ=2.000000D+00 E=-4.995258D-01 - MO Center= 4.6D-02, 2.4D+00, 6.0D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.500622 2 F pz 14 0.425706 2 F pz - 16 0.269851 2 F px 12 0.229771 2 F px - 8 -0.154056 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.953595D-01 - MO Center= 2.0D-02, 2.5D+00, 5.7D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.513749 2 F px 12 0.437099 2 F px - 18 -0.284593 2 F pz 14 -0.242016 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.657955D-01 - MO Center= 7.2D-02, 1.8D+00, 5.1D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482309 2 F py 13 0.400404 2 F py - 8 -0.183748 1 C py 5 0.155216 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.678214D-01 - MO Center= 3.0D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.514988 6 Cl pz 33 0.490500 6 Cl pz - 35 0.264431 6 Cl px 31 0.251676 6 Cl px - 29 -0.234464 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.674872D-01 - MO Center= 3.0D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.515742 6 Cl px 31 0.491622 6 Cl px - 37 -0.260822 6 Cl pz 33 -0.248653 6 Cl pz - 27 -0.234932 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.564652D-01 - MO Center= 2.8D-01, -1.2D+00, 2.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.561539 6 Cl py 32 0.527152 6 Cl py - 28 -0.251999 6 Cl py 17 -0.189193 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.882215D-01 - MO Center= -1.0D-01, 1.3D+00, 9.0D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.691241 1 C py 4 0.413999 1 C py - 17 0.352890 2 F py 15 -0.287799 2 F s - 13 0.225884 2 F py 20 0.213468 3 H s - 18 0.199108 2 F pz 6 0.167924 1 C s - 7 -0.157025 1 C px 36 0.153696 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 2.987035D-01 - MO Center= -2.3D-01, 8.0D-01, -2.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.149713 1 C s 24 -1.196173 5 H s - 22 -1.188726 4 H s 20 -0.797566 3 H s - 8 -0.362892 1 C py 9 -0.201450 1 C pz - 1 -0.161590 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.517337D-01 - MO Center= -3.5D-01, 8.0D-01, -4.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.485810 4 H s 24 -1.467205 5 H s - 7 -1.177022 1 C px 9 0.709968 1 C pz - 3 -0.269677 1 C px 5 0.162272 1 C pz - 8 -0.151162 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.658002D-01 - MO Center= 2.9D-01, 9.5D-01, 6.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.004203 3 H s 9 -1.297190 1 C pz - 7 -0.752777 1 C px 24 -0.733691 5 H s - 22 -0.707003 4 H s 6 -0.440167 1 C s - 5 -0.238605 1 C pz 8 -0.221473 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.411858D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.750084 6 Cl s 34 -1.602433 6 Cl s - 26 -0.419962 6 Cl s 6 -0.267764 1 C s - 32 -0.255465 6 Cl py 36 0.247734 6 Cl py - 4 -0.200632 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.566909D-01 - MO Center= 2.2D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.816775 6 Cl px 33 -0.748660 6 Cl pz - 35 -0.742665 6 Cl px 37 0.681202 6 Cl pz - 7 -0.459647 1 C px 9 0.447207 1 C pz - 21 0.287560 4 H s 27 -0.238228 6 Cl px - 23 -0.217630 5 H s 29 0.218339 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.611925D-01 - MO Center= 2.1D-01, -1.1D+00, 9.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.836368 6 Cl pz 37 -0.765480 6 Cl pz - 31 0.746017 6 Cl px 35 -0.682875 6 Cl px - 9 -0.547785 1 C pz 7 -0.464369 1 C px - 20 0.257262 3 H s 19 0.253682 3 H s - 29 -0.243577 6 Cl pz 27 -0.217262 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.177001D-01 - MO Center= 2.3D-01, -1.2D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.141452 6 Cl py 36 -1.066249 6 Cl py - 28 -0.329832 6 Cl py 4 -0.261385 1 C py - 6 -0.212905 1 C s 21 0.205483 4 H s - 23 0.205198 5 H s 19 0.194904 3 H s - 30 0.186049 6 Cl s 31 -0.175112 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.575970D-01 - MO Center= 6.6D-02, 6.0D-01, 5.2D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.305705 1 C px 3 -0.723410 1 C px - 35 -0.562137 6 Cl px 31 0.538000 6 Cl px - 23 0.505070 5 H s 21 -0.297431 4 H s - 19 -0.152490 3 H s 27 -0.151236 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.596543D-01 - MO Center= -2.1D-01, 6.0D-01, -8.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.398405 1 C pz 5 -0.737221 1 C pz - 37 -0.544880 6 Cl pz 33 0.521666 6 Cl pz - 21 0.420421 4 H s 19 -0.371815 3 H s - 7 0.270014 1 C px 20 -0.203889 3 H s - 4 0.194597 1 C py 22 0.171418 4 H s - - - center of mass - -------------- - x = 0.27430385 y = 0.26593908 z = 0.53418936 - - moments of inertia (a.u.) - ------------------ - 890.338675829390 60.390949252835 0.085385678555 - 60.390949252835 36.130659381488 -78.289842000209 - 0.085385678555 -78.289842000209 880.324308630925 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.48 0.23 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.713922 0.000000 8.835020 - 1 0 1 0 1.161711 0.000000 10.537648 - 1 0 0 1 -1.040387 0.000000 17.534377 - - 2 2 0 0 -20.097664 0.000000 11.895828 - 2 1 1 0 1.482202 0.000000 -27.126758 - 2 1 0 1 -0.207144 0.000000 4.898998 - 2 0 2 0 -41.997011 0.000000 422.678378 - 2 0 1 1 -2.249175 0.000000 41.303606 - 2 0 0 2 -20.661415 0.000000 23.490438 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.221338 1.973013 -0.008173 -0.014565 -0.046598 -0.035787 - 2 F 0.114065 5.083335 1.303389 0.023646 0.030948 0.048266 - 3 H 0.805336 1.878931 1.699768 -0.002279 0.039698 0.004408 - 4 H 0.767537 1.696838 -1.786946 0.002001 -0.018761 -0.011795 - 5 H -2.163630 1.305924 -0.056259 -0.007921 -0.019781 -0.006799 - 6 Cl 0.572189 -3.054832 0.352726 -0.000881 0.014494 0.001707 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 4 energy= -595.681845 - string: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.19486330 1.69434600 -0.02926185 2.000 - 2 0.33511806 5.16602942 1.69617356 1.720 - 3 0.78711262 2.02733643 1.70158261 1.300 - 4 0.77901977 1.68209302 -1.80411457 1.300 - 5 -2.18161638 1.29239088 -0.05680180 1.300 - 6 0.55730377 -2.93119597 0.34055312 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 159 ) 159 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 159 ) 159 - 5 ( 14, 143 ) 143 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.416 angstrom**2 - molecular volume = 54.971 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 213.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 213.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.900D+04 #integrals = 1.754D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6448794054 2.20D-03 6.45D-04 209.2 - 2 -595.6448805238 1.28D-04 1.02D-04 209.3 - 3 -595.6448805212 2.11D-05 1.55D-05 209.4 - 4 -595.6448803715 2.06D-06 1.32D-06 209.5 - 5 -595.6448803854 2.29D-07 1.42D-07 209.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6448803854 - (electrostatic) solvation energy = 595.6448803854 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644880385434 - One-electron energy = -1001.016134737988 - Two-electron energy = 318.505433099538 - Nuclear repulsion energy = 80.364034599683 - COSMO energy = 6.501786653334 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9991 - 2 -25.9204 - 3 -11.2563 - 4 -10.3882 - 5 -7.8513 - 6 -7.8505 - 7 -7.8505 - 8 -1.3280 - 9 -0.9863 - 10 -0.9244 - 11 -0.6300 - 12 -0.6179 - 13 -0.4319 - 14 -0.4305 - 15 -0.4216 - 16 -0.3823 - 17 -0.3821 - 18 -0.3513 - 19 0.1366 - 20 0.2946 - 21 0.3489 - 22 0.3770 - 23 0.7398 - 24 0.8383 - 25 0.8400 - 26 0.9221 - 27 0.9518 - 28 0.9628 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.328002D+00 - MO Center= 1.8D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812959 2 F s 10 -0.251483 2 F s - 11 0.233985 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.862639D-01 - MO Center= 1.6D-01, -7.3D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.459172 6 Cl s 34 0.433401 6 Cl s - 26 -0.377423 6 Cl s 6 0.334836 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.243678D-01 - MO Center= 2.0D-02, 9.8D-02, 3.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.507151 1 C s 34 -0.356205 6 Cl s - 30 -0.319695 6 Cl s 26 0.273806 6 Cl s - 2 0.195502 1 C s 1 -0.175719 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.300393D-01 - MO Center= 2.2D-02, 1.1D+00, 2.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.342550 1 C pz 9 0.261420 1 C pz - 19 0.245223 3 H s 3 0.193077 1 C px - 20 0.150660 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.179334D-01 - MO Center= -2.2D-01, 8.5D-01, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349194 1 C px 7 0.259038 1 C px - 21 0.229685 4 H s 23 -0.230763 5 H s - 5 -0.204025 1 C pz 24 -0.164166 5 H s - 22 0.162790 4 H s 9 -0.151363 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.318750D-01 - MO Center= 1.7D-01, 1.3D+00, 5.9D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.386315 2 F pz 14 0.319604 2 F pz - 32 0.282797 6 Cl py 36 0.250878 6 Cl py - 8 -0.223607 1 C py 16 0.217811 2 F px - 12 0.180319 2 F px 17 0.150165 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.304877D-01 - MO Center= 1.7D-01, 2.7D+00, 8.8D-01, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.532495 2 F px 12 0.438693 2 F px - 18 -0.325257 2 F pz 14 -0.267926 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.215676D-01 - MO Center= 1.7D-01, 1.9D+00, 7.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.406362 2 F py 13 0.335722 2 F py - 18 -0.290183 2 F pz 14 -0.239883 2 F pz - 16 -0.234123 2 F px 32 0.204746 6 Cl py - 36 0.205761 6 Cl py 12 -0.193523 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.823423D-01 - MO Center= 2.9D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.537866 6 Cl pz 33 0.525914 6 Cl pz - 29 -0.249928 6 Cl pz 35 0.188579 6 Cl px - 31 0.183789 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.820916D-01 - MO Center= 2.9D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.538748 6 Cl px 31 0.527508 6 Cl px - 27 -0.250590 6 Cl px 37 -0.187334 6 Cl pz - 33 -0.183609 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.513263D-01 - MO Center= 2.4D-01, 3.3D-01, 4.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.456456 6 Cl py 32 0.410840 6 Cl py - 17 -0.384123 2 F py 13 -0.306259 2 F py - 28 -0.196824 6 Cl py 18 -0.167774 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.365681D-01 - MO Center= -5.9D-02, 9.3D-01, 7.4D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.712758 1 C py 4 0.440589 1 C py - 36 0.277840 6 Cl py 17 0.233979 2 F py - 32 0.181901 6 Cl py 18 0.168896 2 F pz - 15 -0.159880 2 F s 13 0.156442 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.946156D-01 - MO Center= -2.9D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.133968 1 C s 24 -1.261438 5 H s - 22 -1.243740 4 H s 20 -0.599053 3 H s - 9 -0.318937 1 C pz 7 -0.182455 1 C px - 1 -0.160597 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.489195D-01 - MO Center= -3.5D-01, 7.9D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.552351 4 H s 24 -1.521239 5 H s - 7 -1.227339 1 C px 9 0.742795 1 C pz - 3 -0.262683 1 C px 5 0.158512 1 C pz - 8 -0.158614 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.770463D-01 - MO Center= 3.5D-01, 1.0D+00, 7.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.091145 3 H s 9 -1.275005 1 C pz - 7 -0.735807 1 C px 24 -0.652607 5 H s - 22 -0.626891 4 H s 6 -0.553028 1 C s - 8 -0.243587 1 C py 5 -0.222631 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.398145D-01 - MO Center= 3.3D-01, -1.8D+00, 2.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744193 6 Cl s 34 -1.612666 6 Cl s - 26 -0.414459 6 Cl s 32 -0.333015 6 Cl py - 36 0.299891 6 Cl py 6 -0.210083 1 C s - 4 -0.157720 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.383409D-01 - MO Center= 1.5D-01, -1.0D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.082339 6 Cl pz 37 -0.969913 6 Cl pz - 9 -0.702858 1 C pz 29 -0.316289 6 Cl pz - 5 0.312698 1 C pz 21 -0.285080 4 H s - 19 0.226554 3 H s 22 -0.183461 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.400209D-01 - MO Center= 2.6D-01, -9.8D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.068013 6 Cl px 35 -0.958588 6 Cl px - 7 -0.682056 1 C px 27 -0.311971 6 Cl px - 3 0.305402 1 C px 23 -0.303219 5 H s - 24 -0.198831 5 H s 32 0.184653 6 Cl py - 36 -0.166712 6 Cl py 19 0.164536 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.221101D-01 - MO Center= 1.5D-01, -9.1D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.167773 6 Cl py 32 1.116649 6 Cl py - 34 -0.468174 6 Cl s 30 0.426176 6 Cl s - 21 0.320911 4 H s 28 -0.316498 6 Cl py - 8 -0.314014 1 C py 9 0.314705 1 C pz - 23 0.310989 5 H s 7 0.201998 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.518000D-01 - MO Center= 8.0D-02, 3.6D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.218886 1 C px 3 -0.630838 1 C px - 9 -0.597612 1 C pz 35 -0.600420 6 Cl px - 31 0.546199 6 Cl px 23 0.434761 5 H s - 21 -0.395743 4 H s 5 0.307149 1 C pz - 37 0.304449 6 Cl pz 33 -0.277842 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.627960D-01 - MO Center= -1.0D-01, 2.3D-01, -9.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.239942 1 C pz 5 -0.652858 1 C pz - 7 0.613361 1 C px 37 -0.580129 6 Cl pz - 33 0.527147 6 Cl pz 19 -0.414017 3 H s - 3 -0.354306 1 C px 35 -0.306450 6 Cl px - 31 0.285060 6 Cl px 21 0.239447 4 H s - - - center of mass - -------------- - x = 0.33187532 y = 0.30466201 z = 0.63228227 - - moments of inertia (a.u.) - ------------------ - 881.543816736041 35.083674384024 -3.085588381613 - 35.083674384024 49.228872878141 -118.025715056948 - -3.085588381613 -118.025715056948 856.083204921543 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.40 1.13 1.41 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.45 0.21 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.837384 0.000000 10.705563 - 1 0 1 0 -0.017544 0.000000 11.831830 - 1 0 0 1 -1.496496 0.000000 20.720060 - - 2 2 0 0 -19.808646 0.000000 12.504423 - 2 1 1 0 0.317364 0.000000 -14.083934 - 2 1 0 1 -0.534108 0.000000 8.434250 - 2 0 2 0 -45.016494 0.000000 412.087861 - 2 0 1 1 -5.029783 0.000000 61.936571 - 2 0 0 2 -21.478801 0.000000 34.023219 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.194863 1.694346 -0.029262 -0.015488 -0.013778 -0.031263 - 2 F 0.335118 5.166029 1.696174 0.012854 0.010713 0.024799 - 3 H 0.787113 2.027336 1.701583 0.003299 0.020241 0.009682 - 4 H 0.779020 1.682093 -1.804115 0.000426 -0.010875 -0.003280 - 5 H -2.181616 1.292391 -0.056802 -0.001814 -0.011759 -0.002920 - 6 Cl 0.557304 -2.931196 0.340553 0.000722 0.005457 0.002982 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 5 energy= -595.644880 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.16755651 1.46062650 -0.03854376 2.000 - 2 0.61032108 5.15531918 2.14253417 1.720 - 3 0.76479339 2.16067604 1.68699573 1.300 - 4 0.77840309 1.67165334 -1.80773076 1.300 - 5 -2.18188858 1.29228061 -0.05698828 1.300 - 6 0.52853183 -2.78029772 0.32400867 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 160 ) 160 - 2 ( 26, 436 ) 436 - 3 ( 5, 64 ) 64 - 4 ( 11, 157 ) 157 - 5 ( 16, 152 ) 152 - 6 ( 28, 477 ) 477 - number of -cosmo- surface points = 105 - molecular surface = 89.630 angstrom**2 - molecular volume = 55.158 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 214.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 214.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6375594372 1.67D-03 5.32D-04 210.1 - 2 -595.6375604189 1.06D-04 6.33D-05 210.2 - 3 -595.6375606847 1.99D-05 1.23D-05 210.3 - 4 -595.6375605061 2.79D-06 1.16D-06 210.4 - 5 -595.6375607200 1.65D-06 7.99D-07 210.5 - 6 -595.6375605770 1.17D-06 8.48D-07 210.5 - 7 -595.6375606517 5.01D-07 2.02D-07 210.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6375606517 - (electrostatic) solvation energy = 595.6375606517 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.637560651657 - One-electron energy = -1002.442777415467 - Two-electron energy = 319.240903040022 - Nuclear repulsion energy = 81.112303902614 - COSMO energy = 6.452009821174 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0306 - 2 -25.8566 - 3 -11.2425 - 4 -10.4202 - 5 -7.8835 - 6 -7.8819 - 7 -7.8818 - 8 -1.2798 - 9 -1.0167 - 10 -0.9182 - 11 -0.6155 - 12 -0.6089 - 13 -0.4346 - 14 -0.4054 - 15 -0.4039 - 16 -0.3838 - 17 -0.3775 - 18 -0.3390 - 19 0.1304 - 20 0.2987 - 21 0.3499 - 22 0.4107 - 23 0.7360 - 24 0.8220 - 25 0.8244 - 26 0.9047 - 27 0.9558 - 28 0.9752 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279761D+00 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818916 2 F s 10 -0.251814 2 F s - 11 0.230665 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.016704D+00 - MO Center= 1.8D-01, -9.0D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496140 6 Cl s 34 0.448570 6 Cl s - 26 -0.403201 6 Cl s 6 0.295414 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.182273D-01 - MO Center= -2.7D-02, 2.7D-01, -1.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.553356 1 C s 34 -0.319618 6 Cl s - 30 -0.277286 6 Cl s 26 0.237020 6 Cl s - 2 0.201619 1 C s 1 -0.186624 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.155060D-01 - MO Center= -1.9D-01, 7.5D-01, -2.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.338184 1 C px 7 0.250795 1 C px - 21 0.234079 4 H s 23 -0.225680 5 H s - 5 -0.215624 1 C pz 22 0.168065 4 H s - 24 -0.163771 5 H s 9 -0.161365 1 C pz - - Vector 12 Occ=2.000000D+00 E=-6.088763D-01 - MO Center= 4.0D-02, 1.0D+00, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.329529 1 C pz 9 0.270317 1 C pz - 19 0.239404 3 H s 3 0.201693 1 C px - 7 0.165567 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.346326D-01 - MO Center= 2.2D-01, -4.8D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458860 6 Cl py 36 0.422007 6 Cl py - 28 -0.218337 6 Cl py 8 -0.199417 1 C py - 17 0.170048 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.054083D-01 - MO Center= 2.8D-01, -1.3D+00, 2.1D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.499478 6 Cl pz 37 0.488767 6 Cl pz - 31 0.260117 6 Cl px 35 0.254472 6 Cl px - 29 -0.235203 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.039020D-01 - MO Center= 2.7D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.503909 6 Cl px 35 0.493472 6 Cl px - 33 -0.264403 6 Cl pz 37 -0.259022 6 Cl pz - 27 -0.237165 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.837939D-01 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.546576 2 F px 12 0.439697 2 F px - 18 -0.318102 2 F pz 14 -0.255982 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.775002D-01 - MO Center= 3.2D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.475742 2 F pz 14 0.381263 2 F pz - 16 0.307578 2 F px 12 0.247637 2 F px - 17 -0.229719 2 F py 20 0.213404 3 H s - 13 -0.192725 2 F py 6 -0.163534 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.390481D-01 - MO Center= 2.9D-01, 1.8D+00, 8.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.506679 2 F py 13 0.404716 2 F py - 36 -0.279477 6 Cl py 32 -0.238253 6 Cl py - 6 0.220014 1 C s 18 0.216819 2 F pz - 9 0.171439 1 C pz 14 0.170858 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.303962D-01 - MO Center= -1.7D-02, 4.5D-01, 4.1D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771180 1 C py 36 0.440845 6 Cl py - 4 0.423150 1 C py 6 -0.267146 1 C s - 32 0.245526 6 Cl py 34 0.173841 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.987209D-01 - MO Center= -3.5D-01, 7.9D-01, -4.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.089201 1 C s 24 -1.332833 5 H s - 22 -1.294981 4 H s 9 -0.449077 1 C pz - 20 -0.410651 3 H s 7 -0.298499 1 C px - 1 -0.154329 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.499382D-01 - MO Center= -3.5D-01, 7.8D-01, -5.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.576612 4 H s 24 -1.532601 5 H s - 7 -1.253500 1 C px 9 0.755875 1 C pz - 3 -0.255570 1 C px 8 -0.162671 1 C py - 5 0.154110 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.106642D-01 - MO Center= 3.9D-01, 1.1D+00, 8.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.111232 3 H s 9 -1.192347 1 C pz - 6 -0.728211 1 C s 7 -0.661567 1 C px - 24 -0.491775 5 H s 22 -0.487061 4 H s - 8 -0.359137 1 C py 15 -0.284113 2 F s - 17 0.262308 2 F py 5 -0.209845 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.359575D-01 - MO Center= 3.3D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724377 6 Cl s 34 -1.629916 6 Cl s - 32 -0.419435 6 Cl py 26 -0.402199 6 Cl s - 36 0.339724 6 Cl py 6 -0.167950 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.219774D-01 - MO Center= 1.9D-01, -1.1D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.070028 6 Cl pz 37 -0.958976 6 Cl pz - 9 -0.504375 1 C pz 29 -0.311888 6 Cl pz - 31 0.285870 6 Cl px 5 0.275344 1 C pz - 35 -0.256133 6 Cl px 19 0.252444 3 H s - 21 -0.199163 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.244378D-01 - MO Center= 2.4D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.057845 6 Cl px 35 -0.948340 6 Cl px - 7 -0.533470 1 C px 27 -0.308222 6 Cl px - 33 -0.294293 6 Cl pz 23 -0.267244 5 H s - 3 0.265327 1 C px 37 0.263569 6 Cl pz - 21 0.205297 4 H s 9 0.168507 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.046584D-01 - MO Center= 1.1D-01, -6.7D-01, 4.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.284395 6 Cl py 32 -1.051645 6 Cl py - 34 0.806553 6 Cl s 8 0.660597 1 C py - 30 -0.637796 6 Cl s 9 -0.334061 1 C pz - 21 -0.311503 4 H s 23 -0.301161 5 H s - 28 0.292619 6 Cl py 7 -0.250356 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.557608D-01 - MO Center= 8.2D-02, 3.3D-01, 1.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.268948 1 C px 9 -0.679128 1 C pz - 3 -0.634955 1 C px 35 -0.594979 6 Cl px - 31 0.488642 6 Cl px 23 0.447676 5 H s - 21 -0.418588 4 H s 5 0.335960 1 C pz - 37 0.325502 6 Cl pz 33 -0.268673 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.752030D-01 - MO Center= -9.8D-02, 1.6D-01, -1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.232665 1 C pz 5 -0.677656 1 C pz - 7 0.636474 1 C px 37 -0.594029 6 Cl pz - 33 0.483228 6 Cl pz 19 -0.412803 3 H s - 3 -0.380316 1 C px 35 -0.344827 6 Cl px - 31 0.283039 6 Cl px 21 0.255172 4 H s - - - center of mass - -------------- - x = 0.39748685 y = 0.33933880 z = 0.74493046 - - moments of inertia (a.u.) - ------------------ - 860.879545358315 3.716692994540 -10.488127098300 - 3.716692994540 71.060538502616 -160.782963528767 - -10.488127098300 -160.782963528767 814.378684639927 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.968144 0.000000 12.833900 - 1 0 1 0 -1.236780 0.000000 13.021180 - 1 0 0 1 -1.963529 0.000000 24.381969 - - 2 2 0 0 -19.861730 0.000000 14.221216 - 2 1 1 0 -1.428792 0.000000 2.002164 - 2 1 0 1 -1.206717 0.000000 14.726087 - 2 0 2 0 -45.581926 0.000000 392.540299 - 2 0 1 1 -8.092315 0.000000 84.306457 - 2 0 0 2 -23.123510 0.000000 49.224768 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.167557 1.460627 -0.038544 -0.016604 0.015609 -0.028919 - 2 F 0.610321 5.155319 2.142534 0.001673 0.001717 0.003573 - 3 H 0.764793 2.160676 1.686996 0.011176 0.000861 0.018221 - 4 H 0.778403 1.671653 -1.807731 0.001069 -0.003887 0.002048 - 5 H -2.181889 1.292281 -0.056988 0.000068 -0.005195 0.001352 - 6 Cl 0.528532 -2.780298 0.324009 0.002618 -0.009104 0.003725 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 6 energy= -595.637561 + string: finished bead 6 energy= -595.609782 string: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.50795298 0.76536620 -0.76493388 2.000 + 2 1.93775457 6.48993368 3.52470760 1.720 + 3 0.26464938 2.72483888 0.64964875 1.300 + 4 0.35669723 0.99546789 -2.67255637 1.300 + 5 -2.75528840 0.92497448 -0.73134964 1.300 + 6 1.22047275 -2.94347598 1.28313140 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 16, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 123 + molecular surface = 123.539 angstrom**2 + molecular volume = 74.740 angstrom**3 + G(cav/disp) = 1.478 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -97480,31 +74839,882 @@ string: finished bead 6 energy= -595.637561 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 211.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 211.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5083323522 6.87D-01 1.65D-01 211.1 + 2 -595.5366289832 2.12D-01 7.58D-02 211.2 + 3 -595.5408491725 1.82D-02 8.38D-03 211.3 + 4 -595.5409411331 2.20D-03 1.78D-03 211.5 + 5 -595.5409429640 6.18D-04 5.30D-04 211.7 + 6 -595.5409431233 1.85D-04 1.60D-04 211.9 + 7 -595.5409431401 5.59D-05 4.84D-05 212.2 + 8 -595.5409431363 1.70D-05 1.47D-05 212.4 + 9 -595.5409431410 5.16D-06 4.44D-06 212.6 + 10 -595.5409431340 1.56D-06 1.36D-06 212.7 + 11 -595.5409431325 4.77D-07 4.03D-07 212.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5409431325 + (electrostatic) solvation energy = 595.5409431325 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.540943132506 + One-electron energy = -972.598834261528 + Two-electron energy = 304.360146045159 + Nuclear repulsion energy = 66.606025237660 + COSMO energy = 6.091719846204 + + Time for solution = 1.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0752 + 2 -25.7644 + 3 -11.3242 + 4 -10.4625 + 5 -7.9257 + 6 -7.9238 + 7 -7.9237 + 8 -1.2046 + 9 -1.0276 + 10 -0.9217 + 11 -0.6048 + 12 -0.5413 + 13 -0.4413 + 14 -0.4313 + 15 -0.4290 + 16 -0.3146 + 17 -0.3145 + 18 -0.3091 + 19 0.0318 + 20 0.2340 + 21 0.2708 + 22 0.3137 + 23 0.7107 + 24 0.7907 + 25 0.8033 + 26 0.8947 + 27 0.9764 + 28 1.0046 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.204620D+00 + MO Center= 1.0D+00, 3.4D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.841245 2 F s 10 -0.254320 2 F s + 11 0.225765 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.027608D+00 + MO Center= 5.6D-01, -1.4D+00, 5.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.557342 6 Cl s 34 0.501076 6 Cl s + 26 -0.448370 6 Cl s 6 0.179041 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.217295D-01 + MO Center= -2.4D-01, 3.6D-01, -4.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.618261 1 C s 2 0.209447 1 C s + 1 -0.200471 1 C s 34 -0.182803 6 Cl s + 30 -0.169799 6 Cl s 21 0.151826 4 H s + + Vector 11 Occ=2.000000D+00 E=-6.047681D-01 + MO Center= -4.1D-01, 4.4D-01, -5.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309739 1 C px 5 -0.259424 1 C pz + 7 0.250470 1 C px 21 0.231217 4 H s + 9 -0.205980 1 C pz 23 -0.201778 5 H s + 22 0.172546 4 H s 24 -0.165362 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.412732D-01 + MO Center= -1.8D-01, 6.7D-01, -1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.250084 1 C pz 20 0.244830 3 H s + 9 0.231725 1 C pz 19 0.220152 3 H s + 3 0.217377 1 C px 7 0.202445 1 C px + 4 0.179373 1 C py 8 0.174850 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.413302D-01 + MO Center= 4.6D-01, -1.1D+00, 4.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.318836 6 Cl py 36 0.297880 6 Cl py + 33 -0.290713 6 Cl pz 37 -0.271228 6 Cl pz + 31 -0.237548 6 Cl px 35 -0.222462 6 Cl px + 8 -0.199401 1 C py 4 -0.160839 1 C py + 28 -0.152270 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.312738D-01 + MO Center= 6.3D-01, -1.5D+00, 6.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.460513 6 Cl px 35 0.425819 6 Cl px + 33 -0.367139 6 Cl pz 37 -0.339480 6 Cl pz + 27 -0.214388 6 Cl px 29 0.170864 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.289606D-01 + MO Center= 6.1D-01, -1.5D+00, 6.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.412984 6 Cl py 36 0.382314 6 Cl py + 33 0.324747 6 Cl pz 37 0.299998 6 Cl pz + 31 0.247225 6 Cl px 35 0.228301 6 Cl px + 28 -0.192748 6 Cl py 29 -0.150746 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.145633D-01 + MO Center= 1.0D+00, 3.4D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.468847 2 F pz 16 -0.423829 2 F px + 14 0.365006 2 F pz 12 -0.330100 2 F px + 17 -0.151726 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.145330D-01 + MO Center= 1.0D+00, 3.4D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.437525 2 F px 17 -0.400372 2 F py + 12 0.340730 2 F px 13 -0.311788 2 F py + 18 0.265949 2 F pz 14 0.207115 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.091294D-01 + MO Center= 1.0D+00, 3.4D+00, 1.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.483728 2 F py 13 0.374406 2 F py + 18 0.359108 2 F pz 14 0.277798 2 F pz + 16 0.224392 2 F px 12 0.173775 2 F px + 20 -0.159052 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.180871D-02 + MO Center= -1.5D-02, -1.8D-01, -7.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.561045 1 C s 8 -0.516444 1 C py + 36 -0.356651 6 Cl py 4 -0.303911 1 C py + 9 0.266844 1 C pz 32 -0.244241 6 Cl py + 37 0.200402 6 Cl pz 7 0.178979 1 C px + 35 0.175400 6 Cl px 5 0.163772 1 C pz + + Vector 20 Occ=0.000000D+00 E= 2.340352D-01 + MO Center= 7.9D-04, 1.2D+00, 1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.293135 3 H s 6 -1.120878 1 C s + 8 -0.704216 1 C py 24 0.348816 5 H s + 22 0.340034 4 H s 9 -0.268338 1 C pz + 4 -0.246125 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.707706D-01 + MO Center= -9.7D-01, 5.1D-01, -5.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.446498 5 H s 6 -1.150549 1 C s + 7 0.779262 1 C px 22 0.724467 4 H s + 9 0.530294 1 C pz 20 -0.358098 3 H s + 3 0.236047 1 C px 5 0.154843 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.136917D-01 + MO Center= -1.2D-01, 5.1D-01, -1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.737926 4 H s 9 0.939790 1 C pz + 7 -0.848383 1 C px 24 -0.814562 5 H s + 6 -0.563689 1 C s 5 0.231873 1 C pz + 3 -0.213786 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.107207D-01 + MO Center= 7.6D-01, -1.8D+00, 8.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.738200 6 Cl s 34 -1.638771 6 Cl s + 26 -0.404600 6 Cl s 32 -0.312804 6 Cl py + 36 0.265332 6 Cl py 33 0.159137 6 Cl pz + 4 -0.157390 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.906751D-01 + MO Center= 4.6D-01, -1.1D+00, 4.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.792581 6 Cl px 33 -0.751326 6 Cl pz + 35 -0.721047 6 Cl px 37 0.690277 6 Cl pz + 9 0.337464 1 C pz 7 -0.315425 1 C px + 21 0.263472 4 H s 3 0.248588 1 C px + 5 -0.240684 1 C pz 27 -0.230144 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.033022D-01 + MO Center= 5.2D-01, -1.3D+00, 5.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.700315 6 Cl pz 31 0.662190 6 Cl px + 37 -0.661438 6 Cl pz 32 0.631414 6 Cl py + 35 -0.625622 6 Cl px 36 -0.575111 6 Cl py + 29 -0.202115 6 Cl pz 9 -0.199428 1 C pz + 27 -0.191081 6 Cl px 5 0.183315 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.946835D-01 + MO Center= 4.0D-01, -1.0D+00, 3.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.124418 6 Cl py 32 -0.980120 6 Cl py + 34 0.725806 6 Cl s 30 -0.619636 6 Cl s + 9 -0.522327 1 C pz 35 -0.506064 6 Cl px + 31 0.441464 6 Cl px 37 -0.392074 6 Cl pz + 8 0.352186 1 C py 33 0.331521 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.763804D-01 + MO Center= -5.7D-02, -1.0D-01, -3.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.165457 1 C pz 5 -0.730723 1 C pz + 7 -0.671127 1 C px 37 -0.619097 6 Cl pz + 33 0.558083 6 Cl pz 21 0.507332 4 H s + 3 0.286399 1 C px 35 0.270810 6 Cl px + 22 0.258038 4 H s 6 -0.243337 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.004563D+00 + MO Center= -1.2D-01, -2.2D-02, -3.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.143693 1 C px 3 -0.753453 1 C px + 35 -0.526069 6 Cl px 8 0.502514 1 C py + 31 0.457867 6 Cl px 23 0.453298 5 H s + 9 0.445177 1 C pz 5 -0.381406 1 C pz + 4 -0.339014 1 C py 20 -0.287676 3 H s + + + center of mass + -------------- + x = 1.03269953 y = 0.49621759 z = 1.44770791 + + moments of inertia (a.u.) + ------------------ + 1266.746606978584 -71.795743510768 -87.283157097748 + -71.795743510768 224.985566032570 -244.352098721734 + -87.283157097748 -244.352098721734 1163.350125913213 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.42 1.99 0.38 1.31 1.20 1.55 + 2 F 9 9.96 1.98 0.41 2.48 1.61 3.49 + 3 H 1 0.73 0.34 0.39 + 4 H 1 0.68 0.44 0.23 + 5 H 1 0.69 0.40 0.28 + 6 Cl 17 17.52 2.00 1.96 5.90 1.10 2.91 0.93 2.72 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.915057 0.000000 33.006168 + 1 0 1 0 -3.980516 0.000000 17.607790 + 1 0 0 1 -4.620455 0.000000 46.191742 + + 2 2 0 0 -23.249301 0.000000 68.453432 + 2 1 1 0 -10.906280 0.000000 48.306756 + 2 1 0 1 -7.128317 0.000000 91.657639 + 2 0 2 0 -63.674488 0.000000 539.148010 + 2 0 1 1 -20.833324 0.000000 136.589875 + 2 0 0 2 -31.675495 0.000000 151.411534 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.507953 0.765366 -0.764934 0.012317 -0.101167 -0.041562 + 2 F 1.937755 6.489934 3.524708 0.004951 0.011133 0.008679 + 3 H 0.264649 2.724839 0.649649 0.015049 0.076275 0.035562 + 4 H 0.356697 0.995468 -2.672556 0.003968 0.027524 -0.025775 + 5 H -2.755288 0.924974 -0.731350 -0.060456 0.031489 -0.004303 + 6 Cl 1.220473 -2.943476 1.283131 0.024170 -0.045254 0.027398 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 7 energy= -595.540943 + string: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15430153 1.31442667 -0.03597059 2.000 - 2 0.94736155 5.05312986 2.67178949 1.720 - 3 0.73637796 2.24827358 1.65746812 1.300 - 4 0.76051256 1.65939119 -1.80615943 1.300 - 5 -2.17973982 1.29052574 -0.06046453 1.300 - 6 0.51668837 -2.62528429 0.33581496 2.050 + 1 -0.53677528 0.80186662 -0.78655264 2.000 + 2 2.51194742 7.62617807 4.07119532 1.720 + 3 0.51558901 3.10415254 0.87612596 1.300 + 4 0.35644444 0.99481905 -2.67255135 1.300 + 5 -3.18744758 0.31648248 -1.28561465 1.300 + 6 1.55090679 -3.81909423 1.38288128 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 21, 170 ) 170 - 2 ( 28, 449 ) 449 - 3 ( 4, 35 ) 35 - 4 ( 11, 164 ) 164 - 5 ( 16, 160 ) 160 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 108 - molecular surface = 89.881 angstrom**2 - molecular volume = 55.349 angstrom**3 - G(cav/disp) = 1.309 kcal/mol + 1 ( 23, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 20, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 140 + molecular surface = 137.136 angstrom**2 + molecular volume = 82.330 angstrom**3 + G(cav/disp) = 1.546 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 213.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 213.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3597147914 7.24D-01 2.04D-01 213.1 + 2 -595.3970810414 2.06D-01 7.25D-02 213.1 + 3 -595.4039996829 2.44D-02 1.53D-02 213.3 + 4 -595.4042610916 6.09D-03 4.35D-03 213.5 + 5 -595.4042805423 1.72D-03 1.18D-03 213.7 + 6 -595.4042820728 4.88D-04 3.20D-04 213.9 + 7 -595.4042821925 1.39D-04 8.67D-05 214.2 + 8 -595.4042822010 4.01D-05 2.35D-05 214.4 + 9 -595.4042822012 1.16D-05 6.84D-06 214.7 + 10 -595.4042822024 3.38D-06 2.06D-06 214.8 + 11 -595.4042821963 1.01D-06 6.44D-07 215.0 + 12 -595.4042821890 2.86D-07 1.78D-07 215.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.4042821890 + (electrostatic) solvation energy = 595.4042821890 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.404282188959 + One-electron energy = -952.039560581622 + Two-electron energy = 294.555819046572 + Nuclear repulsion energy = 56.113519184215 + COSMO energy = 5.965940161876 + + Time for solution = 2.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0202 + 2 -25.7492 + 3 -11.3867 + 4 -10.4083 + 5 -7.8714 + 6 -7.8706 + 7 -7.8705 + 8 -1.1955 + 9 -0.9781 + 10 -0.9180 + 11 -0.5751 + 12 -0.5262 + 13 -0.3952 + 14 -0.3947 + 15 -0.3917 + 16 -0.3046 + 17 -0.3046 + 18 -0.3033 + 19 -0.0190 + 20 0.1098 + 21 0.1878 + 22 0.2917 + 23 0.7095 + 24 0.8161 + 25 0.8363 + 26 0.8539 + 27 0.9298 + 28 1.0059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.195528D+00 + MO Center= 1.3D+00, 4.0D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843032 2 F s 10 -0.254362 2 F s + 11 0.224574 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.780765D-01 + MO Center= 7.8D-01, -1.9D+00, 6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.556071 6 Cl s 34 0.539614 6 Cl s + 26 -0.458280 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.180382D-01 + MO Center= -1.9D-01, 3.9D-01, -6.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.624439 1 C s 2 0.227348 1 C s + 1 -0.205289 1 C s 21 0.188451 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.750854D-01 + MO Center= -5.1D-01, 4.2D-01, -5.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.288452 1 C pz 3 0.284618 1 C px + 7 0.247262 1 C px 9 -0.226059 1 C pz + 21 0.226237 4 H s 6 -0.209344 1 C s + 24 -0.187593 5 H s 22 0.179888 4 H s + 23 -0.159715 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.262250D-01 + MO Center= -2.6D-01, 7.4D-01, -1.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.249337 3 H s 9 0.237814 1 C pz + 7 0.234671 1 C px 5 0.231305 1 C pz + 3 0.210470 1 C px 8 0.209127 1 C py + 19 0.188743 3 H s 4 0.187052 1 C py + 24 -0.157912 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.951820D-01 + MO Center= 8.2D-01, -2.0D+00, 7.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.479615 6 Cl pz 37 0.479633 6 Cl pz + 31 -0.301439 6 Cl px 35 -0.299007 6 Cl px + 29 -0.226962 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.947214D-01 + MO Center= 8.1D-01, -2.0D+00, 7.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.428720 6 Cl px 35 0.427930 6 Cl px + 33 0.281505 6 Cl pz 37 0.281390 6 Cl pz + 32 0.243792 6 Cl py 36 0.240333 6 Cl py + 27 -0.202775 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.916809D-01 + MO Center= 7.3D-01, -1.8D+00, 6.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.491264 6 Cl py 32 0.479484 6 Cl py + 28 -0.228729 6 Cl py 35 -0.210408 6 Cl px + 31 -0.204872 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.046262D-01 + MO Center= 1.3D+00, 4.0D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.494336 2 F pz 14 0.382424 2 F pz + 16 -0.383565 2 F px 12 -0.296725 2 F px + 17 -0.182497 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.046179D-01 + MO Center= 1.3D+00, 4.0D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.478235 2 F px 17 -0.377308 2 F py + 12 0.369971 2 F px 13 -0.291886 2 F py + 18 0.231778 2 F pz 14 0.179310 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.032554D-01 + MO Center= 1.3D+00, 4.0D+00, 2.1D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.498301 2 F py 13 0.384618 2 F py + 18 0.355374 2 F pz 14 0.274310 2 F pz + 16 0.220911 2 F px 12 0.170515 2 F px + + Vector 19 Occ=0.000000D+00 E=-1.898116D-02 + MO Center= -1.6D-01, 1.9D-01, -1.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.470064 1 C s 8 -0.432827 1 C py + 4 -0.289413 1 C py 20 -0.276085 3 H s + 9 0.254102 1 C pz 24 -0.224355 5 H s + 7 0.185900 1 C px 36 -0.185684 6 Cl py + 5 0.182872 1 C pz 32 -0.164175 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 1.097567D-01 + MO Center= -2.2D-01, 1.0D+00, -5.1D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.830081 3 H s 6 -0.672553 1 C s + 8 -0.527040 1 C py 24 0.466643 5 H s + 4 -0.266358 1 C py 7 0.195908 1 C px + 19 0.182206 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.877811D-01 + MO Center= -1.0D+00, 4.5D-01, -4.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.078619 5 H s 7 0.730093 1 C px + 20 -0.537468 3 H s 6 -0.360981 1 C s + 9 0.320065 1 C pz 8 0.317999 1 C py + 3 0.312748 1 C px 23 0.155368 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.916686D-01 + MO Center= 1.7D-01, 5.2D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894979 4 H s 6 -1.172632 1 C s + 9 0.955702 1 C pz 7 -0.489667 1 C px + 5 0.250326 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.095130D-01 + MO Center= 7.8D-01, -1.9D+00, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.761969 6 Cl s 34 -1.622551 6 Cl s + 26 -0.420547 6 Cl s 4 -0.251309 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.160703D-01 + MO Center= 5.0D-01, -1.3D+00, 4.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.870438 6 Cl pz 37 -0.797168 6 Cl pz + 9 -0.569359 1 C pz 31 -0.569065 6 Cl px + 35 0.518245 6 Cl px 5 0.366408 1 C pz + 7 0.339609 1 C px 21 -0.321489 4 H s + 3 -0.254184 1 C px 29 -0.253465 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.362996D-01 + MO Center= 7.6D-01, -1.9D+00, 6.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.883317 6 Cl px 35 -0.823236 6 Cl px + 32 0.607463 6 Cl py 36 -0.566903 6 Cl py + 33 0.538688 6 Cl pz 37 -0.501791 6 Cl pz + 27 -0.255902 6 Cl px 7 -0.194110 1 C px + 3 0.182621 1 C px 28 -0.175900 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.539349D-01 + MO Center= 6.4D-01, -1.6D+00, 5.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.944475 6 Cl py 36 -0.848634 6 Cl py + 31 -0.435134 6 Cl px 4 -0.394333 1 C py + 35 0.391571 6 Cl px 33 -0.334493 6 Cl pz + 37 0.294911 6 Cl pz 28 -0.275935 6 Cl py + 5 0.221670 1 C pz 8 0.211746 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.297914D-01 + MO Center= 5.9D-03, -2.8D-01, 1.3D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.089301 1 C pz 5 -0.650195 1 C pz + 7 -0.563041 1 C px 33 0.549438 6 Cl pz + 37 -0.548056 6 Cl pz 21 0.506128 4 H s + 35 0.393194 6 Cl px 31 -0.379784 6 Cl px + 3 0.341912 1 C px 6 -0.251957 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.005898D+00 + MO Center= -2.0D-01, 5.1D-01, -2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.007598 1 C px 20 -0.891082 3 H s + 8 0.806003 1 C py 24 0.750529 5 H s + 3 -0.694499 1 C px 4 -0.580004 1 C py + 9 0.506697 1 C pz 19 0.422788 3 H s + 5 -0.364683 1 C pz 35 -0.255601 6 Cl px + + + center of mass + -------------- + x = 1.35063914 y = 0.36828505 z = 1.64020854 + + moments of inertia (a.u.) + ------------------ + 1837.347224449410 -118.292640440743 -125.142263100216 + -118.292640440743 305.448369127060 -355.580985410131 + -125.142263100216 -355.580985410131 1716.352347025756 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.40 1.16 1.25 1.45 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.63 0.23 0.40 + 4 H 1 0.65 0.45 0.20 + 5 H 1 0.65 0.28 0.36 + 6 Cl 17 17.83 2.00 1.96 5.91 1.07 2.92 0.97 3.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.319188 0.000000 43.436876 + 1 0 1 0 -3.286216 0.000000 12.937655 + 1 0 0 1 -5.972072 0.000000 52.348384 + + 2 2 0 0 -26.079337 0.000000 109.960693 + 2 1 1 0 -14.011186 0.000000 70.080779 + 2 1 0 1 -10.458506 0.000000 134.630043 + 2 0 2 0 -86.534531 0.000000 785.964030 + 2 0 1 1 -26.682910 0.000000 185.515715 + 2 0 0 2 -36.481596 0.000000 194.956736 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.536775 0.801867 -0.786553 0.056826 -0.083948 0.002621 + 2 F 2.511947 7.626178 4.071195 0.001228 0.002598 0.002006 + 3 H 0.515589 3.104153 0.876126 0.033885 0.087147 0.041034 + 4 H 0.356444 0.994819 -2.672551 -0.006859 0.023818 -0.022702 + 5 H -3.187448 0.316482 -1.285615 -0.096178 -0.005387 -0.035569 + 6 Cl 1.550907 -3.819094 1.382881 0.011098 -0.024227 0.012612 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 8 energy= -595.404282 + string: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53340130 0.78445524 -0.78565530 2.000 + 2 3.06927458 8.87290554 4.75581895 1.720 + 3 0.72182669 3.50520321 1.12907572 1.300 + 4 0.34815876 1.00393820 -2.68765525 1.300 + 5 -3.59961801 0.21334119 -1.79289212 1.300 + 6 1.87465119 -4.77842325 1.79286122 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 24, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 22, 0 ) 0 + 6 ( 31, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 150.125 angstrom**2 + molecular volume = 89.969 angstrom**3 + G(cav/disp) = 1.611 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -97562,290 +75772,283 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.890D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6445310910 2.29D-03 7.70D-04 211.2 - 2 -595.6445319560 9.59D-05 5.84D-05 211.3 - 3 -595.6445318036 1.15D-05 5.50D-06 211.4 - 4 -595.6445317074 3.14D-06 2.13D-06 211.4 - 5 -595.6445317465 1.23D-06 6.56D-07 211.5 - 6 -595.6445317036 2.05D-06 1.65D-06 211.5 - 7 -595.6445317891 6.59D-07 3.37D-07 211.6 + 1 -595.2433044772 5.62D-01 1.95D-01 215.3 + 2 -595.2676473955 1.44D-01 5.78D-02 215.4 + 3 -595.2732505448 2.07D-02 8.96D-03 215.5 + 4 -595.2733892305 4.33D-03 2.44D-03 215.7 + 5 -595.2733972088 1.60D-03 1.02D-03 215.9 + 6 -595.2733984095 6.65D-04 4.32D-04 216.2 + 7 -595.2733986237 2.85D-04 1.86D-04 216.4 + 8 -595.2733986659 1.23D-04 8.01D-05 216.7 + 9 -595.2733986714 5.35D-05 3.47D-05 217.0 + 10 -595.2733986749 2.32D-05 1.50D-05 217.2 + 11 -595.2733986741 1.01D-05 6.53D-06 217.4 + 12 -595.2733986762 4.36D-06 2.83D-06 217.5 + 13 -595.2733986836 1.90D-06 1.26D-06 217.7 + 14 -595.2733986809 8.35D-07 5.73D-07 217.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6445317891 - (electrostatic) solvation energy = 595.6445317891 (******** kcal/mol) + sol phase energy = -595.2733986809 + (electrostatic) solvation energy = 595.2733986809 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.644531789089 - One-electron energy = -1004.331202345762 - Two-electron energy = 320.112172714966 - Nuclear repulsion energy = 82.121776660240 - COSMO energy = 6.452721181467 + Total SCF energy = -595.273398680899 + One-electron energy = -935.882879276042 + Two-electron energy = 286.836984406285 + Nuclear repulsion energy = 47.739327483152 + COSMO energy = 6.033168705707 - Time for solution = 0.5s + Time for solution = 2.5s Final eigenvalues ----------------- 1 - 1 -104.0545 - 2 -25.8365 - 3 -11.2226 - 4 -10.4451 - 5 -7.9087 - 6 -7.9063 - 7 -7.9062 - 8 -1.2634 - 9 -1.0449 - 10 -0.9077 - 11 -0.6035 - 12 -0.5894 - 13 -0.4551 - 14 -0.4215 - 15 -0.4195 - 16 -0.3687 - 17 -0.3662 - 18 -0.3337 - 19 0.1451 - 20 0.3060 - 21 0.3516 - 22 0.4519 - 23 0.7331 - 24 0.8147 - 25 0.8167 - 26 0.8835 - 27 0.9607 - 28 0.9839 + 1 -103.9873 + 2 -25.7452 + 3 -11.3931 + 4 -10.3764 + 5 -7.8393 + 6 -7.8392 + 7 -7.8392 + 8 -1.1931 + 9 -0.9527 + 10 -0.9033 + 11 -0.5391 + 12 -0.4705 + 13 -0.3741 + 14 -0.3739 + 15 -0.3724 + 16 -0.3020 + 17 -0.3020 + 18 -0.3018 + 19 -0.0560 + 20 0.0519 + 21 0.1097 + 22 0.2877 + 23 0.7137 + 24 0.8229 + 25 0.8490 + 26 0.8589 + 27 0.9119 + 28 0.9899 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.263380D+00 - MO Center= 5.0D-01, 2.6D+00, 1.4D+00, r^2= 4.0D-01 + Vector 8 Occ=2.000000D+00 E=-1.193071D+00 + MO Center= 1.6D+00, 4.7D+00, 2.5D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.819933 2 F s 10 -0.252053 2 F s - 11 0.230089 2 F s + 15 0.843371 2 F s 10 -0.254355 2 F s + 11 0.224273 2 F s - Vector 9 Occ=2.000000D+00 E=-1.044856D+00 - MO Center= 1.8D-01, -9.1D-01, 1.2D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-9.526519D-01 + MO Center= 9.9D-01, -2.5D+00, 9.4D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.511782 6 Cl s 34 0.443389 6 Cl s - 26 -0.412075 6 Cl s 6 0.284698 1 C s + 34 0.561074 6 Cl s 30 0.555951 6 Cl s + 26 -0.464726 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.076545D-01 - MO Center= -4.3D-02, 3.1D-01, -2.8D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.033285D-01 + MO Center= -1.6D-01, 4.6D-01, -7.5D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.582009 1 C s 34 -0.309855 6 Cl s - 30 -0.263667 6 Cl s 26 0.223071 6 Cl s - 2 0.194111 1 C s 1 -0.189177 1 C s + 6 0.626283 1 C s 2 0.236238 1 C s + 1 -0.207455 1 C s 21 0.206681 4 H s - Vector 11 Occ=2.000000D+00 E=-6.035362D-01 - MO Center= -1.9D-01, 6.7D-01, -2.2D-01, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-5.391111D-01 + MO Center= -4.1D-01, 5.0D-01, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.332533 1 C px 7 0.255948 1 C px - 21 0.226665 4 H s 23 -0.223078 5 H s - 5 -0.203658 1 C pz 22 0.169651 4 H s - 24 -0.167701 5 H s 9 -0.157433 1 C pz + 6 0.343272 1 C s 5 0.339223 1 C pz + 9 0.282087 1 C pz 21 -0.222611 4 H s + 3 -0.220309 1 C px 7 -0.193651 1 C px + 22 -0.193056 4 H s 24 0.159043 5 H s - Vector 12 Occ=2.000000D+00 E=-5.893726D-01 - MO Center= 7.0D-02, 9.3D-01, 3.0D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-4.705459D-01 + MO Center= -4.7D-01, 6.5D-01, -3.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.320394 1 C pz 9 0.280041 1 C pz - 19 0.230197 3 H s 3 0.186007 1 C px - 7 0.162181 1 C px + 7 0.301223 1 C px 3 0.250589 1 C px + 24 -0.250316 5 H s 20 0.244962 3 H s + 8 0.206527 1 C py 9 0.203088 1 C pz + 4 0.165990 1 C py 5 0.163152 1 C pz + 23 -0.162994 5 H s 19 0.151598 3 H s - Vector 13 Occ=2.000000D+00 E=-4.550703D-01 - MO Center= 2.0D-01, -7.2D-01, 2.0D-01, r^2= 2.8D+00 + Vector 13 Occ=2.000000D+00 E=-3.741227D-01 + MO Center= 9.9D-01, -2.5D+00, 9.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.481835 6 Cl py 36 0.418234 6 Cl py - 28 -0.228558 6 Cl py 8 -0.206568 1 C py - 4 -0.176317 1 C py + 37 0.459962 6 Cl pz 33 0.440968 6 Cl pz + 35 -0.351938 6 Cl px 31 -0.338168 6 Cl px + 29 -0.210496 6 Cl pz 27 0.161339 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.215071D-01 - MO Center= 2.8D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.739006D-01 + MO Center= 9.9D-01, -2.5D+00, 9.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.505191 6 Cl pz 37 0.477393 6 Cl pz - 31 0.267170 6 Cl px 35 0.252422 6 Cl px - 29 -0.236047 6 Cl pz + 35 0.378959 6 Cl px 31 0.364149 6 Cl px + 36 0.321262 6 Cl py 32 0.308347 6 Cl py + 37 0.296974 6 Cl pz 33 0.285414 6 Cl pz + 27 -0.173736 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.195145D-01 - MO Center= 2.6D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.723575D-01 + MO Center= 9.7D-01, -2.5D+00, 9.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.509704 6 Cl px 35 0.482273 6 Cl px - 33 -0.272223 6 Cl pz 37 -0.257603 6 Cl pz - 27 -0.238003 6 Cl px + 36 0.478472 6 Cl py 32 0.453690 6 Cl py + 35 -0.259019 6 Cl px 31 -0.246641 6 Cl px + 28 -0.217161 6 Cl py 37 -0.187644 6 Cl pz + 33 -0.177133 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.687177D-01 - MO Center= 5.0D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 + Vector 16 Occ=2.000000D+00 E=-3.019735D-01 + MO Center= 1.6D+00, 4.7D+00, 2.5D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.567913 2 F px 12 0.453522 2 F px - 18 -0.292565 2 F pz 14 -0.234127 2 F pz + 18 0.549270 2 F pz 14 0.424183 2 F pz + 17 -0.293477 2 F py 13 -0.226640 2 F py + 16 -0.193855 2 F px - Vector 17 Occ=2.000000D+00 E=-3.661773D-01 - MO Center= 5.0D-01, 2.6D+00, 1.4D+00, r^2= 6.5D-01 + Vector 17 Occ=2.000000D+00 E=-3.019724D-01 + MO Center= 1.6D+00, 4.7D+00, 2.5D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.504875 2 F pz 14 0.399719 2 F pz - 16 0.286475 2 F px 17 -0.253798 2 F py - 12 0.227676 2 F px 13 -0.210839 2 F py - 20 0.154589 3 H s + 16 0.585645 2 F px 12 0.452273 2 F px + 17 -0.281529 2 F py 13 -0.217419 2 F py - Vector 18 Occ=2.000000D+00 E=-3.337206D-01 - MO Center= 4.2D-01, 2.1D+00, 1.2D+00, r^2= 2.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.018219D-01 + MO Center= 1.6D+00, 4.7D+00, 2.5D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.508110 2 F py 13 0.410681 2 F py - 6 0.294238 1 C s 18 0.238765 2 F pz - 9 0.230877 1 C pz 20 -0.202419 3 H s - 14 0.191944 2 F pz 36 -0.175957 6 Cl py - 5 0.154832 1 C pz + 17 0.509852 2 F py 13 0.393640 2 F py + 18 0.347146 2 F pz 14 0.268021 2 F pz + 16 0.211739 2 F px 12 0.163472 2 F px - Vector 19 Occ=0.000000D+00 E= 1.451238D-01 - MO Center= 1.6D-02, 1.4D-01, 3.7D-02, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E=-5.604317D-02 + MO Center= -3.1D-01, 6.9D-01, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.827984 1 C py 36 0.592139 6 Cl py - 6 -0.487491 1 C s 4 0.387492 1 C py - 34 0.293086 6 Cl s 32 0.282471 6 Cl py - 30 0.153274 6 Cl s + 6 0.462819 1 C s 20 -0.465069 3 H s + 24 -0.356631 5 H s 8 -0.293476 1 C py + 9 0.206901 1 C pz 4 -0.201944 1 C py + 19 -0.179605 3 H s 5 0.170378 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.060411D-01 - MO Center= -3.7D-01, 7.8D-01, -4.5D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.188028D-02 + MO Center= -2.3D-01, 7.8D-01, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.032469 1 C s 24 -1.361626 5 H s - 22 -1.336750 4 H s 9 -0.549338 1 C pz - 7 -0.366834 1 C px 20 -0.283479 3 H s - 8 0.199484 1 C py + 8 0.586456 1 C py 20 -0.536819 3 H s + 4 0.341662 1 C py 24 -0.298469 5 H s + 6 0.287097 1 C s 7 -0.254390 1 C px + 19 -0.155576 3 H s - Vector 21 Occ=0.000000D+00 E= 3.515891D-01 - MO Center= -3.5D-01, 7.7D-01, -5.0D-01, r^2= 2.8D+00 + Vector 21 Occ=0.000000D+00 E= 1.096830D-01 + MO Center= -9.3D-01, 5.0D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.560388 4 H s 24 -1.528187 5 H s - 7 -1.256601 1 C px 9 0.758718 1 C pz - 3 -0.249111 1 C px 8 -0.161699 1 C py - 5 0.150424 1 C pz + 24 0.790129 5 H s 7 0.575315 1 C px + 20 -0.452268 3 H s 3 0.320802 1 C px + 9 0.272091 1 C pz 8 0.247156 1 C py + 23 0.182900 5 H s 6 -0.153972 1 C s - Vector 22 Occ=0.000000D+00 E= 4.518694D-01 - MO Center= 3.9D-01, 1.1D+00, 8.5D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.876608D-01 + MO Center= 1.7D-01, 5.2D-01, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.120317 3 H s 9 -1.119356 1 C pz - 6 -0.859968 1 C s 7 -0.607099 1 C px - 8 -0.478929 1 C py 15 -0.366737 2 F s - 24 -0.365227 5 H s 22 -0.360060 4 H s - 17 0.332219 2 F py 5 -0.202831 1 C pz + 22 1.873106 4 H s 6 -1.194301 1 C s + 9 0.944571 1 C pz 7 -0.429784 1 C px + 5 0.257628 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.330657D-01 - MO Center= 3.3D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.136950D-01 + MO Center= 8.3D-01, -2.2D+00, 7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.707059 6 Cl s 34 -1.658949 6 Cl s - 32 -0.475286 6 Cl py 26 -0.390576 6 Cl s - 36 0.342989 6 Cl py 8 -0.169297 1 C py + 30 1.745600 6 Cl s 34 -1.604268 6 Cl s + 26 -0.418322 6 Cl s 4 -0.276212 1 C py + 8 0.160386 1 C py - Vector 24 Occ=0.000000D+00 E= 8.146809D-01 - MO Center= 2.3D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.229480D-01 + MO Center= 7.8D-01, -2.0D+00, 7.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.078925 6 Cl pz 37 -0.980909 6 Cl pz - 31 0.350929 6 Cl px 9 -0.326952 1 C pz - 35 -0.317872 6 Cl px 29 -0.312866 6 Cl pz - 19 0.231928 3 H s 5 0.224900 1 C pz - 36 -0.183973 6 Cl py 32 0.177288 6 Cl py + 32 0.864952 6 Cl py 36 -0.771660 6 Cl py + 30 -0.495131 6 Cl s 34 0.471968 6 Cl s + 4 -0.441263 1 C py 31 -0.382970 6 Cl px + 33 -0.369547 6 Cl pz 35 0.341817 6 Cl px + 37 0.329156 6 Cl pz 8 0.320119 1 C py - Vector 25 Occ=0.000000D+00 E= 8.166709D-01 - MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 8.490364D-01 + MO Center= 7.1D-01, -1.9D+00, 6.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.068608 6 Cl px 35 -0.968936 6 Cl px - 7 -0.383408 1 C px 33 -0.367809 6 Cl pz - 37 0.333106 6 Cl pz 27 -0.309892 6 Cl px - 23 -0.233944 5 H s 3 0.216700 1 C px - 21 0.193805 4 H s 32 0.162324 6 Cl py + 33 0.898569 6 Cl pz 37 -0.830201 6 Cl pz + 31 -0.631900 6 Cl px 35 0.583328 6 Cl px + 9 -0.503290 1 C pz 7 0.330873 1 C px + 5 0.310641 1 C pz 21 -0.262542 4 H s + 29 -0.261184 6 Cl pz 3 -0.254724 1 C px - Vector 26 Occ=0.000000D+00 E= 8.835427D-01 - MO Center= 1.2D-01, -6.6D-01, 7.7D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 8.589400D-01 + MO Center= 9.6D-01, -2.4D+00, 9.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.411030 6 Cl py 34 1.090419 6 Cl s - 32 -1.019159 6 Cl py 8 0.877840 1 C py - 30 -0.780836 6 Cl s 4 -0.311133 1 C py - 28 0.281649 6 Cl py 21 -0.246926 4 H s - 23 -0.242798 5 H s 35 -0.241253 6 Cl px + 31 0.882849 6 Cl px 35 -0.820674 6 Cl px + 32 0.637118 6 Cl py 36 -0.592422 6 Cl py + 33 0.569595 6 Cl pz 37 -0.529456 6 Cl pz + 27 -0.256130 6 Cl px 28 -0.184825 6 Cl py + 29 -0.165251 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.607354D-01 - MO Center= 6.7D-02, 3.5D-01, 1.6D-01, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.118597D-01 + MO Center= -2.3D-02, -2.5D-01, -2.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.278744 1 C px 9 -0.732976 1 C pz - 3 -0.642011 1 C px 35 -0.569270 6 Cl px - 23 0.462356 5 H s 21 -0.448627 4 H s - 31 0.414207 6 Cl px 5 0.366078 1 C pz - 37 0.332521 6 Cl pz 33 -0.243495 6 Cl pz + 9 1.011686 1 C pz 7 -0.671470 1 C px + 5 -0.594643 1 C pz 21 0.512293 4 H s + 3 0.481027 1 C px 33 0.440821 6 Cl pz + 37 -0.422544 6 Cl pz 31 -0.376618 6 Cl px + 35 0.362869 6 Cl px 6 -0.280538 1 C s - Vector 28 Occ=0.000000D+00 E= 9.839220D-01 - MO Center= -1.2D-01, 2.5D-01, -1.7D-01, r^2= 2.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.899367D-01 + MO Center= -4.1D-01, 4.3D-01, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.244722 1 C pz 5 -0.702801 1 C pz - 7 0.689678 1 C px 37 -0.568738 6 Cl pz - 3 -0.413259 1 C px 33 0.408268 6 Cl pz - 19 -0.391445 3 H s 35 -0.339623 6 Cl px - 21 0.302281 4 H s 23 0.288405 5 H s + 7 0.874441 1 C px 24 0.793033 5 H s + 8 0.668960 1 C py 3 -0.658911 1 C px + 20 -0.658041 3 H s 9 0.633896 1 C pz + 4 -0.536442 1 C py 5 -0.481512 1 C pz + 23 -0.413242 5 H s 19 0.312606 3 H s center of mass -------------- - x = 0.48595722 y = 0.36541428 z = 0.89664732 + x = 1.66566535 y = 0.22681225 z = 2.03276143 moments of inertia (a.u.) ------------------ - 837.356754389710 -28.934868311992 -24.138983550230 - -28.934868311992 106.469089377773 -203.150964646896 - -24.138983550230 -203.150964646896 763.482786853217 + 2587.687446007094 -175.186928600015 -172.663617438861 + -175.186928600015 403.812478612821 -463.792814842275 + -172.663617438861 -463.792814842275 2439.023876766539 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.46 1.22 1.53 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.39 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.48 0.26 - 6 Cl 17 17.51 2.00 1.96 5.91 1.09 2.95 0.92 2.68 + 1 C 6 6.19 1.99 0.42 1.07 1.32 1.39 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.55 0.17 0.38 + 4 H 1 0.66 0.46 0.21 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.97 2.00 1.96 5.91 1.05 2.93 0.99 3.13 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -97854,19 +76057,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.164763 0.000000 15.701298 - 1 0 1 0 -1.970529 0.000000 13.933086 - 1 0 0 1 -2.419423 0.000000 29.329980 + 1 1 0 0 -5.526506 0.000000 53.762501 + 1 0 1 0 -2.606778 0.000000 8.052169 + 1 0 0 1 -7.413793 0.000000 65.215608 - 2 2 0 0 -20.276872 0.000000 18.630633 - 2 1 1 0 -3.180730 0.000000 18.912201 - 2 1 0 1 -2.289278 0.000000 25.742069 - 2 0 2 0 -44.029755 0.000000 366.813167 - 2 0 1 1 -10.639617 0.000000 106.888329 - 2 0 0 2 -25.454682 0.000000 72.184082 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -29.416963 0.000000 159.834008 + 2 1 1 0 -17.766727 0.000000 92.417700 + 2 1 0 1 -15.033928 0.000000 197.356458 + 2 0 2 0 -115.585983 0.000000 1113.754740 + 2 0 1 1 -33.173457 0.000000 231.320579 + 2 0 0 2 -43.493531 0.000000 273.620588 NWChem Gradients Module ----------------------- @@ -97883,11632 +76083,82 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.154302 1.314427 -0.035971 -0.014518 0.013959 -0.023597 - 2 F 0.947362 5.053130 2.671789 -0.001062 0.005042 -0.001430 - 3 H 0.736378 2.248274 1.657468 0.010846 -0.004756 0.016476 - 4 H 0.760513 1.659391 -1.806159 0.001900 0.000269 0.003124 - 5 H -2.179740 1.290526 -0.060465 0.000523 -0.001044 0.003069 - 6 Cl 0.516688 -2.625284 0.335815 0.002311 -0.013469 0.002358 + 1 C -0.533401 0.784455 -0.785655 0.066919 -0.074635 0.033369 + 2 F 3.069275 8.872906 4.755819 0.000152 0.000361 0.000329 + 3 H 0.721827 3.505203 1.129076 0.024355 0.065193 0.028965 + 4 H 0.348159 1.003938 -2.687655 -0.009170 0.019714 -0.023202 + 5 H -3.599618 0.213341 -1.792892 -0.084804 -0.003536 -0.042747 + 6 Cl 1.874651 -4.778423 1.792861 0.002549 -0.007096 0.003286 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.40 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.40 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 7 energy= -595.644532 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14354273 1.25154810 -0.02288122 2.000 - 2 1.36506020 4.83123182 3.30601559 1.720 - 3 0.71903497 2.27097592 1.63372906 1.300 - 4 0.74242452 1.65219742 -1.80409334 1.300 - 5 -2.17406207 1.29015490 -0.06865094 1.300 - 6 0.53062572 -2.49283789 0.37332101 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 176 ) 176 - 2 ( 29, 475 ) 475 - 3 ( 4, 14 ) 14 - 4 ( 11, 167 ) 167 - 5 ( 16, 160 ) 160 - 6 ( 28, 464 ) 464 - number of -cosmo- surface points = 108 - molecular surface = 91.018 angstrom**2 - molecular volume = 56.101 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 216.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 216.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.858D+04 #integrals = 1.789D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6506626392 2.78D-03 8.71D-04 212.2 - 2 -595.6506639426 1.05D-04 8.55D-05 212.3 - 3 -595.6506636736 1.14D-05 7.85D-06 212.4 - 4 -595.6506636701 3.07D-06 2.38D-06 212.5 - 5 -595.6506636681 5.05D-07 2.79D-07 212.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6506636681 - (electrostatic) solvation energy = 595.6506636681 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650663668064 - One-electron energy = -1005.329891342118 - Two-electron energy = 320.539982398646 - Nuclear repulsion energy = 82.673130956172 - COSMO energy = 6.466114319236 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0682 - 2 -25.8261 - 3 -11.2158 - 4 -10.4600 - 5 -7.9237 - 6 -7.9207 - 7 -7.9207 - 8 -1.2520 - 9 -1.0669 - 10 -0.9043 - 11 -0.5990 - 12 -0.5860 - 13 -0.4728 - 14 -0.4298 - 15 -0.4279 - 16 -0.3597 - 17 -0.3590 - 18 -0.3324 - 19 0.1587 - 20 0.3089 - 21 0.3488 - 22 0.4725 - 23 0.7315 - 24 0.8111 - 25 0.8126 - 26 0.8704 - 27 0.9599 - 28 0.9850 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.251964D+00 - MO Center= 7.2D-01, 2.5D+00, 1.7D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821518 2 F s 10 -0.252446 2 F s - 11 0.230281 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.066854D+00 - MO Center= 1.9D-01, -8.4D-01, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513123 6 Cl s 34 0.427990 6 Cl s - 26 -0.410417 6 Cl s 6 0.295598 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.042660D-01 - MO Center= -3.5D-02, 2.9D-01, -1.7D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.592673 1 C s 34 -0.318930 6 Cl s - 30 -0.270972 6 Cl s 26 0.226666 6 Cl s - 1 -0.187838 1 C s 2 0.186579 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.990014D-01 - MO Center= -1.8D-01, 6.0D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327867 1 C px 7 0.260962 1 C px - 21 0.219248 4 H s 23 -0.218898 5 H s - 5 -0.195506 1 C pz 22 0.166139 4 H s - 24 -0.166478 5 H s 9 -0.155797 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.860147D-01 - MO Center= 8.2D-02, 8.1D-01, 2.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318822 1 C pz 9 0.286235 1 C pz - 19 0.226771 3 H s 3 0.178598 1 C px - 7 0.160083 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.727606D-01 - MO Center= 1.9D-01, -7.3D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485356 6 Cl py 36 0.394905 6 Cl py - 28 -0.229363 6 Cl py 8 -0.223084 1 C py - 4 -0.206236 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.298457D-01 - MO Center= 2.9D-01, -1.1D+00, 2.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500761 6 Cl pz 37 0.463946 6 Cl pz - 31 0.273011 6 Cl px 35 0.252804 6 Cl px - 29 -0.232790 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.279165D-01 - MO Center= 2.5D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.505767 6 Cl px 35 0.469626 6 Cl px - 33 -0.282071 6 Cl pz 37 -0.261931 6 Cl pz - 27 -0.235005 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.596755D-01 - MO Center= 7.2D-01, 2.6D+00, 1.7D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.572507 2 F px 12 0.456056 2 F px - 18 -0.289495 2 F pz 14 -0.230991 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.590068D-01 - MO Center= 7.2D-01, 2.5D+00, 1.7D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.454917 2 F pz 17 -0.370692 2 F py - 14 0.359642 2 F pz 13 -0.299190 2 F py - 16 0.259466 2 F px 12 0.205518 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.324090D-01 - MO Center= 6.2D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.457435 2 F py 13 0.373623 2 F py - 6 0.316691 1 C s 18 0.315714 2 F pz - 20 -0.271007 3 H s 14 0.258223 2 F pz - 9 0.237271 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.587279D-01 - MO Center= 4.1D-02, -2.4D-03, 5.2D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.865495 1 C py 36 0.702339 6 Cl py - 6 -0.668178 1 C s 34 0.397928 6 Cl s - 4 0.359753 1 C py 32 0.298478 6 Cl py - 30 0.152914 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.088873D-01 - MO Center= -3.8D-01, 7.7D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.980087 1 C s 24 -1.377104 5 H s - 22 -1.347423 4 H s 9 -0.607432 1 C pz - 7 -0.410856 1 C px 8 0.254966 1 C py - 20 -0.208606 3 H s 30 0.166142 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.487584D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.542114 4 H s 24 -1.508897 5 H s - 7 -1.247095 1 C px 9 0.755187 1 C pz - 3 -0.245407 1 C px 8 -0.159350 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.724540D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.088446 3 H s 9 -1.083382 1 C pz - 6 -0.906914 1 C s 7 -0.582629 1 C px - 8 -0.523702 1 C py 15 -0.353014 2 F s - 24 -0.309171 5 H s 22 -0.303417 4 H s - 17 0.298922 2 F py 5 -0.205854 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.315458D-01 - MO Center= 3.4D-01, -1.7D+00, 2.3D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.699375 6 Cl s 34 -1.692710 6 Cl s - 32 -0.499204 6 Cl py 26 -0.383271 6 Cl s - 36 0.324032 6 Cl py 8 -0.228744 1 C py - 28 0.150762 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.110648D-01 - MO Center= 2.6D-01, -1.1D+00, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.066161 6 Cl pz 37 -0.980196 6 Cl pz - 31 0.411493 6 Cl px 35 -0.374930 6 Cl px - 29 -0.307999 6 Cl pz 36 -0.251192 6 Cl py - 9 -0.236043 1 C pz 32 0.232994 6 Cl py - 19 0.221391 3 H s 5 0.186837 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.125883D-01 - MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.060972 6 Cl px 35 -0.972794 6 Cl px - 33 -0.440250 6 Cl pz 37 0.403837 6 Cl pz - 27 -0.306556 6 Cl px 7 -0.293914 1 C px - 23 -0.212373 5 H s 21 0.187221 4 H s - 3 0.183936 1 C px 32 0.159281 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.703976D-01 - MO Center= 1.5D-01, -7.2D-01, 1.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.491860 6 Cl py 34 1.258666 6 Cl s - 32 -1.006195 6 Cl py 8 0.973037 1 C py - 30 -0.848344 6 Cl s 4 -0.318956 1 C py - 6 -0.303264 1 C s 35 -0.303047 6 Cl px - 28 0.278389 6 Cl py 31 0.217368 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.598919D-01 - MO Center= 5.8D-02, 3.9D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270917 1 C px 9 -0.747959 1 C pz - 3 -0.648252 1 C px 35 -0.554594 6 Cl px - 23 0.470589 5 H s 21 -0.464475 4 H s - 5 0.381176 1 C pz 31 0.367053 6 Cl px - 37 0.330849 6 Cl pz 33 -0.220283 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.850075D-01 - MO Center= -1.3D-01, 3.2D-01, -1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.274175 1 C pz 7 0.731693 1 C px - 5 -0.713581 1 C pz 37 -0.544980 6 Cl pz - 3 -0.427668 1 C px 19 -0.390679 3 H s - 33 0.352973 6 Cl pz 21 0.321820 4 H s - 35 -0.323124 6 Cl px 23 0.317327 5 H s - - - center of mass - -------------- - x = 0.60948250 y = 0.36072530 z = 1.09214902 - - moments of inertia (a.u.) - ------------------ - 816.399175404754 -61.768717306016 -46.765653526039 - -61.768717306016 161.917725190988 -244.024110899579 - -46.765653526039 -244.024110899579 705.895076285931 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.56 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.491254 0.000000 19.732320 - 1 0 1 0 -2.294774 0.000000 13.825459 - 1 0 0 1 -3.005309 0.000000 35.724295 - - 2 2 0 0 -21.078520 0.000000 27.475465 - 2 1 1 0 -4.937667 0.000000 35.844077 - 2 1 0 1 -4.027339 0.000000 43.988049 - 2 0 2 0 -41.750660 0.000000 334.659125 - 2 0 1 1 -13.037968 0.000000 128.397510 - 2 0 0 2 -28.797844 0.000000 106.668595 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.143543 1.251548 -0.022881 -0.008486 0.003433 -0.014741 - 2 F 1.365060 4.831232 3.306016 -0.000410 0.007751 0.000818 - 3 H 0.719035 2.270976 1.633729 0.007144 -0.003359 0.010268 - 4 H 0.742425 1.652197 -1.804093 0.001988 0.001297 0.001366 - 5 H -2.174062 1.290155 -0.068651 -0.000843 0.000240 0.002359 - 6 Cl 0.530626 -2.492838 0.373321 0.000608 -0.009361 -0.000070 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 8 energy= -595.650664 - string: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14174441 1.24912301 -0.01968128 2.000 - 2 1.80343363 4.56341481 3.96571030 1.720 - 3 0.69912695 2.27323498 1.60579769 1.300 - 4 0.72661051 1.64983134 -1.80914988 1.300 - 5 -2.17061054 1.29345998 -0.08732806 1.300 - 6 0.57319060 -2.37830212 0.46108099 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 196 ) 196 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 460 ) 460 - number of -cosmo- surface points = 106 - molecular surface = 92.997 angstrom**2 - molecular volume = 57.397 angstrom**3 - G(cav/disp) = 1.325 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 217.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 217.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.817D+04 #integrals = 1.766D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6519585161 3.26D-03 1.11D-03 213.1 - 2 -595.6519598607 8.79D-05 5.99D-05 213.2 - 3 -595.6519596806 1.36D-05 1.09D-05 213.3 - 4 -595.6519596001 1.18D-06 8.11D-07 213.4 - 5 -595.6519596296 2.80D-07 1.20D-07 213.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6519596296 - (electrostatic) solvation energy = 595.6519596296 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.651959629636 - One-electron energy = -1004.732453991787 - Two-electron energy = 320.201132720584 - Nuclear repulsion energy = 82.435095051099 - COSMO energy = 6.444266590469 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0757 - 2 -25.8131 - 3 -11.2197 - 4 -10.4683 - 5 -7.9320 - 6 -7.9288 - 7 -7.9288 - 8 -1.2379 - 9 -1.0818 - 10 -0.9079 - 11 -0.6023 - 12 -0.5933 - 13 -0.4843 - 14 -0.4333 - 15 -0.4326 - 16 -0.3481 - 17 -0.3480 - 18 -0.3292 - 19 0.1646 - 20 0.3090 - 21 0.3450 - 22 0.4560 - 23 0.7301 - 24 0.8092 - 25 0.8096 - 26 0.8642 - 27 0.9546 - 28 0.9782 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.237890D+00 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826502 2 F s 10 -0.253098 2 F s - 11 0.230040 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081760D+00 - MO Center= 2.0D-01, -7.5D-01, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509280 6 Cl s 34 0.412608 6 Cl s - 26 -0.405517 6 Cl s 6 0.311011 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.079150D-01 - MO Center= -1.9D-02, 2.7D-01, 4.8D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.590947 1 C s 34 -0.331396 6 Cl s - 30 -0.283597 6 Cl s 26 0.235410 6 Cl s - 1 -0.185740 1 C s 2 0.183117 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.023248D-01 - MO Center= -1.7D-01, 5.8D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.325677 1 C px 7 0.263745 1 C px - 21 0.216537 4 H s 23 -0.215022 5 H s - 5 -0.196195 1 C pz 22 0.160573 4 H s - 9 -0.159365 1 C pz 24 -0.160036 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.933097D-01 - MO Center= 6.2D-02, 7.2D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.321706 1 C pz 9 0.287097 1 C pz - 19 0.229989 3 H s 3 0.181874 1 C px - 7 0.162004 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.842810D-01 - MO Center= 2.0D-01, -7.0D-01, 1.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481311 6 Cl py 36 0.373302 6 Cl py - 8 -0.237406 1 C py 28 -0.226860 6 Cl py - 4 -0.225700 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.333092D-01 - MO Center= 3.1D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.514619 6 Cl pz 37 0.472362 6 Cl pz - 31 0.242946 6 Cl px 29 -0.238493 6 Cl pz - 35 0.222921 6 Cl px - - Vector 15 Occ=2.000000D+00 E=-4.326203D-01 - MO Center= 2.6D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.518449 6 Cl px 35 0.476598 6 Cl px - 33 -0.257509 6 Cl pz 27 -0.240238 6 Cl px - 37 -0.236788 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.481388D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.596964 2 F px 12 0.474251 2 F px - 18 -0.239156 2 F pz 14 -0.190260 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.480489D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482872 2 F py 18 -0.405720 2 F pz - 13 0.384433 2 F py 14 -0.321568 2 F pz - - Vector 18 Occ=2.000000D+00 E=-3.291600D-01 - MO Center= 8.6D-01, 2.2D+00, 1.9D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.401795 2 F pz 17 0.385172 2 F py - 14 0.327751 2 F pz 13 0.313579 2 F py - 20 -0.314004 3 H s 6 0.304770 1 C s - 9 0.212400 1 C pz 16 0.186536 2 F px - 12 0.152249 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.645833D-01 - MO Center= 6.1D-02, -5.0D-02, 7.6D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.878065 1 C py 6 -0.782780 1 C s - 36 0.760346 6 Cl py 34 0.462622 6 Cl s - 4 0.344438 1 C py 32 0.304387 6 Cl py - 7 -0.153772 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.089530D-01 - MO Center= -3.8D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.967194 1 C s 24 -1.380812 5 H s - 22 -1.350836 4 H s 9 -0.625617 1 C pz - 7 -0.422882 1 C px 8 0.271443 1 C py - 20 -0.196639 3 H s 30 0.175847 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.449649D-01 - MO Center= -3.5D-01, 7.6D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.534701 4 H s 24 -1.503132 5 H s - 7 -1.243418 1 C px 9 0.750826 1 C pz - 3 -0.243811 1 C px 8 -0.157491 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.560358D-01 - MO Center= 3.5D-01, 1.1D+00, 8.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.020007 3 H s 9 -1.072599 1 C pz - 6 -0.880626 1 C s 7 -0.574882 1 C px - 8 -0.514654 1 C py 24 -0.319094 5 H s - 22 -0.316616 4 H s 15 -0.262472 2 F s - 5 -0.213270 1 C pz 17 0.205197 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.301300D-01 - MO Center= 3.7D-01, -1.6D+00, 2.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.715355 6 Cl s 30 1.697568 6 Cl s - 32 -0.504296 6 Cl py 26 -0.379981 6 Cl s - 36 0.306707 6 Cl py 8 -0.256048 1 C py - 28 0.152606 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.091785D-01 - MO Center= 2.7D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.136195 6 Cl pz 37 -1.049306 6 Cl pz - 29 -0.327598 6 Cl pz 36 -0.245728 6 Cl py - 9 -0.241411 1 C pz 32 0.230628 6 Cl py - 19 0.202068 3 H s 5 0.181014 1 C pz - 31 0.172599 6 Cl px 21 -0.161631 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.095865D-01 - MO Center= 2.8D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.126328 6 Cl px 35 -1.037516 6 Cl px - 27 -0.324847 6 Cl px 7 -0.274012 1 C px - 23 -0.216982 5 H s 32 0.217881 6 Cl py - 36 -0.216674 6 Cl py 33 -0.208722 6 Cl pz - 37 0.192313 6 Cl pz 3 0.183329 1 C px - - Vector 26 Occ=0.000000D+00 E= 8.642043D-01 - MO Center= 1.9D-01, -7.3D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.525206 6 Cl py 34 1.333805 6 Cl s - 8 0.996532 1 C py 32 -1.001318 6 Cl py - 30 -0.872787 6 Cl s 6 -0.349338 1 C s - 35 -0.344517 6 Cl px 4 -0.309142 1 C py - 28 0.277680 6 Cl py 37 -0.260019 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.545940D-01 - MO Center= 5.8D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.271469 1 C px 9 -0.745504 1 C pz - 3 -0.652883 1 C px 35 -0.556712 6 Cl px - 23 0.472945 5 H s 21 -0.467117 4 H s - 5 0.381659 1 C pz 31 0.351441 6 Cl px - 37 0.329567 6 Cl pz 33 -0.208854 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.782402D-01 - MO Center= -1.2D-01, 3.4D-01, -1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.320698 1 C pz 7 0.749230 1 C px - 5 -0.713875 1 C pz 37 -0.538571 6 Cl pz - 19 -0.427186 3 H s 3 -0.416977 1 C px - 33 0.327662 6 Cl pz 21 0.317139 4 H s - 23 0.311426 5 H s 35 -0.306051 6 Cl px - - - center of mass - -------------- - x = 0.75161603 y = 0.34465375 z = 1.31809736 - - moments of inertia (a.u.) - ------------------ - 805.863970464827 -88.666861670543 -76.798187993129 - -88.666861670543 232.584271765575 -274.391315647333 - -76.798187993129 -274.391315647333 653.916340617055 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.69 0.42 0.27 - 4 H 1 0.73 0.47 0.25 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.916286 0.000000 24.379803 - 1 0 1 0 -2.417112 0.000000 13.350862 - 1 0 0 1 -3.720710 0.000000 43.121002 - - 2 2 0 0 -22.253078 0.000000 40.705503 - 2 1 1 0 -6.589994 0.000000 49.811725 - 2 1 0 1 -6.441826 0.000000 68.874344 - 2 0 2 0 -39.634429 0.000000 302.504678 - 2 0 1 1 -15.302840 0.000000 144.637704 - 2 0 0 2 -33.172757 0.000000 151.017410 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.141744 1.249123 -0.019681 -0.005367 -0.002765 -0.011033 - 2 F 1.803434 4.563415 3.965710 0.002532 0.008348 0.006599 - 3 H 0.699127 2.273235 1.605798 0.003327 -0.000987 0.004496 - 4 H 0.726611 1.649831 -1.809150 0.000635 0.000259 0.000481 - 5 H -2.170611 1.293460 -0.087328 -0.000550 -0.000283 0.000775 - 6 Cl 0.573191 -2.378302 0.461081 -0.000577 -0.004573 -0.001319 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.37 | - ---------------------------------------- - | WALL | 0.08 | 0.37 | - ---------------------------------------- -string: finished bead 9 energy= -595.651960 - string: gmax,grms,xrms,xmax= 4.8265950418104595E-002 1.2444887257325697E-002 2.4203811825645222E-003 3.4956192173579870E-002 -@zts 3 0.002420 0.034956 -595.7626426 -595.6375607 -595.6466434 -595.6375607 -595.6808038 218.1 - string: Path Energy # 3 - string: 1 -595.76264263441408 - string: 2 -595.75709808151078 - string: 3 -595.73021226596677 - string: 4 -595.68184508445802 - string: 5 -595.64488038543357 - string: 6 -595.63756065165683 - string: 7 -595.64453178908934 - string: 8 -595.65066366806366 - string: 9 -595.65195962963617 - string: 10 -595.64664337884915 - string: iteration # 4 - string: Damped Verlet step, stepsize= 0.10000000000000001 - string: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24555348 2.30015618 0.02175233 2.000 - 2 -0.41780738 4.95199279 0.37628506 1.720 - 3 0.80742254 1.78540432 1.67979694 1.300 - 4 0.77063020 1.73925785 -1.68230066 1.300 - 5 -2.07075151 1.34316272 -0.00835562 1.300 - 6 0.57840233 -3.42104724 0.29059456 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 169 ) 169 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 135 ) 135 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.576 angstrom**2 - molecular volume = 55.283 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 218.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 218.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.819D+04 #integrals = 1.684D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7571068667 7.06D-04 1.79D-04 214.0 - 2 -595.7571068531 8.82D-06 4.04D-06 214.1 - 3 -595.7571070870 1.20D-06 3.67D-07 214.2 - 4 -595.7571068883 2.80D-06 1.19D-06 214.3 - 5 -595.7571066817 1.51D-06 6.94D-07 214.3 - 6 -595.7571067973 7.32D-07 2.60D-07 214.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7571067973 - (electrostatic) solvation energy = 595.7571067973 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.757106797288 - One-electron energy = -1003.268041803169 - Two-electron energy = 319.060222604908 - Nuclear repulsion energy = 81.909459830146 - COSMO energy = 6.541252570828 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1101 - 3 -11.2225 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5395 - 9 -0.9466 - 10 -0.9228 - 11 -0.6638 - 12 -0.6541 - 13 -0.6232 - 14 -0.5016 - 15 -0.5007 - 16 -0.3625 - 17 -0.3623 - 18 -0.3589 - 19 0.3032 - 20 0.3414 - 21 0.3645 - 22 0.3894 - 23 0.7442 - 24 0.8693 - 25 0.8729 - 26 0.8830 - 27 0.9602 - 28 0.9638 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.466288D-01 - MO Center= 2.0D-01, -1.1D+00, 1.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.487383 6 Cl s 30 0.482715 6 Cl s - 26 -0.404012 6 Cl s 6 0.268043 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.228011D-01 - MO Center= -2.2D-02, 5.6D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.503787 1 C s 34 -0.286956 6 Cl s - 30 -0.271796 6 Cl s 15 -0.249721 2 F s - 26 0.230403 6 Cl s 2 0.185108 1 C s - 1 -0.174591 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.638067D-01 - MO Center= -1.7D-01, 2.0D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.335547 2 F pz 14 0.312149 2 F pz - 5 0.224175 1 C pz 16 0.218342 2 F px - 9 0.208715 1 C pz 12 0.202283 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.540978D-01 - MO Center= -2.1D-01, 2.0D+00, 6.7D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.372426 2 F px 12 0.345616 2 F px - 7 0.221544 1 C px 18 -0.219866 2 F pz - 3 0.212085 1 C px 14 -0.204043 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.232085D-01 - MO Center= -1.7D-01, 2.1D+00, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.459157 2 F py 13 0.387194 2 F py - 4 -0.266837 1 C py 18 0.179805 2 F pz - 14 0.157663 2 F pz - - Vector 14 Occ=2.000000D+00 E=-5.015686D-01 - MO Center= -2.5D-01, 1.6D+00, -6.6D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.374493 2 F px 12 0.313160 2 F px - 3 -0.274624 1 C px 24 0.230483 5 H s - 22 -0.216457 4 H s 23 0.208688 5 H s - 21 -0.195356 4 H s 18 -0.188329 2 F pz - 14 -0.157364 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.006601D-01 - MO Center= -3.7D-02, 1.7D+00, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.374639 2 F pz 14 0.314216 2 F pz - 5 -0.273775 1 C pz 19 -0.235978 3 H s - 20 -0.225993 3 H s 16 0.204160 2 F px - 12 0.171026 2 F px 9 -0.159185 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.625272D-01 - MO Center= 3.0D-01, -1.8D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580111 6 Cl pz 33 0.548896 6 Cl pz - 29 -0.262761 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623436D-01 - MO Center= 3.0D-01, -1.8D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.581176 6 Cl px 31 0.550282 6 Cl px - 27 -0.263383 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589157D-01 - MO Center= 3.0D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575256 6 Cl py 32 0.552507 6 Cl py - 28 -0.263591 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.032104D-01 - MO Center= -3.7D-02, 9.8D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.849565 1 C s 20 -1.182385 3 H s - 22 -0.944392 4 H s 24 -0.941009 5 H s - 8 -0.891213 1 C py 15 0.267109 2 F s - 4 -0.207552 1 C py 7 0.179121 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.413789D-01 - MO Center= -2.1D-01, 1.0D+00, -2.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.039685 1 C s 22 -1.005566 4 H s - 24 -0.915648 5 H s 9 -0.838631 1 C pz - 20 0.812524 3 H s 7 -0.492487 1 C px - 15 -0.391700 2 F s 8 0.329265 1 C py - 17 0.328684 2 F py 5 -0.187270 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.644988D-01 - MO Center= -3.6D-01, 8.3D-01, -3.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.493429 5 H s 22 1.412202 4 H s - 7 -1.187145 1 C px 9 0.636651 1 C pz - 3 -0.286500 1 C px 8 -0.166368 1 C py - 16 0.160824 2 F px 5 0.154847 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.893564D-01 - MO Center= 2.1D-01, 1.1D+00, 5.6D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.503913 3 H s 9 -0.934728 1 C pz - 6 -0.870890 1 C s 8 -0.654780 1 C py - 15 0.553881 2 F s 7 -0.422979 1 C px - 17 -0.424570 2 F py 22 -0.424618 4 H s - 24 -0.357594 5 H s 5 -0.204483 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.441949D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745935 6 Cl s 34 -1.610515 6 Cl s - 26 -0.416712 6 Cl s 6 -0.397633 1 C s - 4 -0.256342 1 C py 32 -0.199286 6 Cl py - 20 0.187880 3 H s 36 0.178684 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.692521D-01 - MO Center= 2.5D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.850716 6 Cl pz 31 0.796645 6 Cl px - 37 0.786676 6 Cl pz 35 -0.737144 6 Cl px - 9 0.360226 1 C pz 7 -0.332604 1 C px - 21 0.246884 4 H s 29 0.247219 6 Cl pz - 27 -0.231471 6 Cl px 32 0.168568 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.728549D-01 - MO Center= 2.7D-01, -1.5D+00, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.872130 6 Cl px 35 -0.808079 6 Cl px - 33 0.793827 6 Cl pz 37 -0.736389 6 Cl pz - 7 -0.338324 1 C px 9 -0.337919 1 C pz - 27 -0.253289 6 Cl px 29 -0.230492 6 Cl pz - 23 -0.199044 5 H s 19 0.179141 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.829614D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.027184 6 Cl py 36 -0.925114 6 Cl py - 4 -0.507704 1 C py 8 0.382619 1 C py - 6 -0.343615 1 C s 28 -0.300010 6 Cl py - 33 0.224161 6 Cl pz 20 0.214478 3 H s - 37 -0.212421 6 Cl pz 19 0.162571 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.601578D-01 - MO Center= -1.6D-01, 1.0D+00, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.199627 1 C pz 7 0.790941 1 C px - 5 -0.640450 1 C pz 19 -0.512973 3 H s - 3 -0.434507 1 C px 37 -0.303837 6 Cl pz - 23 0.302235 5 H s 33 0.302037 6 Cl pz - 21 0.241502 4 H s 35 -0.191466 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.637723D-01 - MO Center= -5.6D-02, 9.7D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.106480 1 C px 9 -0.753875 1 C pz - 3 -0.618226 1 C px 21 -0.481979 4 H s - 23 0.445261 5 H s 5 0.418943 1 C pz - 35 -0.329647 6 Cl px 31 0.326319 6 Cl px - 37 0.228023 6 Cl pz 33 -0.226228 6 Cl pz - - - center of mass - -------------- - x = 0.12820849 y = 0.10084894 z = 0.25453647 - - moments of inertia (a.u.) - ------------------ - 952.884762977867 116.170831652049 -0.653016172894 - 116.170831652049 27.056809055265 0.471122309801 - -0.653016172894 0.471122309801 966.191684776815 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.80 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.491303 0.000000 4.106553 - 1 0 1 0 2.265312 0.000000 5.078894 - 1 0 0 1 -0.423035 0.000000 8.446328 - - 2 2 0 0 -20.575705 0.000000 13.153997 - 2 1 1 0 2.698454 0.000000 -55.647745 - 2 1 0 1 -0.065213 0.000000 1.487566 - 2 0 2 0 -40.153879 0.000000 459.421768 - 2 0 1 1 0.346433 0.000000 0.232048 - 2 0 0 2 -20.267263 0.000000 8.364644 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245553 2.300156 0.021752 -0.007336 0.010939 -0.013073 - 2 F -0.417807 4.951993 0.376285 0.011846 -0.005961 0.018753 - 3 H 0.807423 1.785404 1.679797 -0.001946 0.015281 0.003961 - 4 H 0.770630 1.739258 -1.682301 0.002627 -0.013432 -0.007092 - 5 H -2.070752 1.343163 -0.008356 -0.004560 -0.013931 -0.002930 - 6 Cl 0.578402 -3.421047 0.290595 -0.000632 0.007105 0.000382 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.36 | - ---------------------------------------- -string: finished bead 2 energy= -595.757107 - string: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24705273 2.21425930 0.01071402 2.000 - 2 -0.12472498 4.98605758 0.87529525 1.720 - 3 0.80758646 1.78554566 1.67993650 1.300 - 4 0.75315510 1.72380494 -1.75100802 1.300 - 5 -2.12289070 1.33626606 -0.04998532 1.300 - 6 0.58990167 -3.17711602 0.36087658 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 169 ) 169 - 2 ( 24, 370 ) 370 - 3 ( 10, 120 ) 120 - 4 ( 10, 149 ) 149 - 5 ( 14, 139 ) 139 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.645 angstrom**2 - molecular volume = 55.287 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 219.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 219.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.895D+04 #integrals = 1.730D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7301844865 1.31D-03 3.16D-04 215.0 - 2 -595.7301845878 1.70D-05 6.54D-06 215.1 - 3 -595.7301843738 2.20D-06 6.79D-07 215.1 - 4 -595.7301844292 5.11D-07 2.24D-07 215.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7301844292 - (electrostatic) solvation energy = 595.7301844292 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.730184429238 - One-electron energy = -1003.904654769590 - Two-electron energy = 319.537819566789 - Nuclear repulsion energy = 82.046317715389 - COSMO energy = 6.590333058174 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.0854 - 3 -11.2302 - 4 -10.3612 - 5 -7.8241 - 6 -7.8240 - 7 -7.8240 - 8 -1.4914 - 9 -0.9506 - 10 -0.9179 - 11 -0.6475 - 12 -0.6228 - 13 -0.5767 - 14 -0.5088 - 15 -0.4952 - 16 -0.3629 - 17 -0.3627 - 18 -0.3570 - 19 0.2740 - 20 0.3066 - 21 0.3582 - 22 0.3805 - 23 0.7424 - 24 0.8667 - 25 0.8734 - 26 0.8982 - 27 0.9638 - 28 0.9685 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.491362D+00 - MO Center= -6.9D-02, 2.5D+00, 4.3D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.782794 2 F s 10 -0.246711 2 F s - 11 0.235362 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.505501D-01 - MO Center= 2.0D-01, -9.4D-01, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.474863 6 Cl s 34 0.476979 6 Cl s - 26 -0.397037 6 Cl s 6 0.285701 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.178736D-01 - MO Center= 2.5D-03, 4.4D-01, 9.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.512456 1 C s 34 -0.305355 6 Cl s - 30 -0.284319 6 Cl s 26 0.242106 6 Cl s - 15 -0.214464 2 F s 2 0.184724 1 C s - 1 -0.175080 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.474967D-01 - MO Center= -9.6D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.248906 1 C pz 17 -0.249996 2 F py - 13 -0.221987 2 F py 18 0.219108 2 F pz - 9 0.202952 1 C pz 14 0.203702 2 F pz - 16 0.174152 2 F px 12 0.160461 2 F px - 19 0.158615 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.227817D-01 - MO Center= -1.3D-01, 1.8D+00, 1.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.339175 2 F px 12 0.311133 2 F px - 7 0.239268 1 C px 3 0.230054 1 C px - 18 -0.209901 2 F pz 14 -0.192503 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.766587D-01 - MO Center= -6.4D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.356841 2 F pz 17 0.334665 2 F py - 14 0.307455 2 F pz 13 0.278228 2 F py - 4 -0.225541 1 C py 8 -0.168200 1 C py - 16 0.163131 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.088347D-01 - MO Center= -1.7D-01, 1.8D+00, 8.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.398468 2 F px 12 0.337638 2 F px - 3 -0.251003 1 C px 18 -0.216936 2 F pz - 24 0.212652 5 H s 22 -0.208768 4 H s - 23 0.188548 5 H s 14 -0.183603 2 F pz - 21 -0.183666 4 H s - - Vector 15 Occ=2.000000D+00 E=-4.952368D-01 - MO Center= 1.7D-02, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.303865 2 F pz 17 0.295600 2 F py - 14 -0.258996 2 F pz 5 0.242546 1 C pz - 13 0.243175 2 F py 19 0.220129 3 H s - 16 -0.201968 2 F px 20 0.173917 3 H s - 12 -0.171181 2 F px 9 0.160929 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.629219D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.536770 6 Cl pz 33 0.507835 6 Cl pz - 29 -0.243114 6 Cl pz 35 0.213966 6 Cl px - 31 0.202502 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.626900D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.541066 6 Cl px 31 0.512090 6 Cl px - 27 -0.245114 6 Cl px 37 -0.210270 6 Cl pz - 33 -0.198939 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.569750D-01 - MO Center= 3.0D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572255 6 Cl py 32 0.546510 6 Cl py - 28 -0.260813 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.739944D-01 - MO Center= -7.1D-02, 1.4D+00, 1.5D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.882260 3 H s 8 0.813454 1 C py - 15 -0.434751 2 F s 9 -0.387860 1 C pz - 17 0.385392 2 F py 4 0.341120 1 C py - 7 -0.327689 1 C px 13 0.219721 2 F py - 18 0.174215 2 F pz 6 -0.168874 1 C s - - Vector 20 Occ=0.000000D+00 E= 3.066090D-01 - MO Center= -2.2D-01, 7.9D-01, -3.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.144818 1 C s 22 -1.263570 4 H s - 24 -1.203762 5 H s 20 -0.684013 3 H s - 8 -0.408563 1 C py 9 -0.292371 1 C pz - 1 -0.168605 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.582160D-01 - MO Center= -3.7D-01, 8.3D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.457366 5 H s 22 1.400477 4 H s - 7 -1.139217 1 C px 9 0.679805 1 C pz - 3 -0.278747 1 C px 5 0.167123 1 C pz - 8 -0.150760 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.805366D-01 - MO Center= 2.4D-01, 1.0D+00, 6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.789907 3 H s 9 -1.176078 1 C pz - 7 -0.669242 1 C px 24 -0.660960 5 H s - 22 -0.602378 4 H s 6 -0.582142 1 C s - 8 -0.429213 1 C py 15 0.338577 2 F s - 17 -0.294092 2 F py 5 -0.242801 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.424038D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742652 6 Cl s 34 -1.599096 6 Cl s - 26 -0.417844 6 Cl s 6 -0.326671 1 C s - 4 -0.248682 1 C py 32 -0.214230 6 Cl py - 36 0.205265 6 Cl py 8 0.182734 1 C py - 20 0.164715 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.667389D-01 - MO Center= 2.5D-01, -1.3D+00, 1.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.894978 6 Cl px 35 -0.823769 6 Cl px - 33 -0.727805 6 Cl pz 37 0.669931 6 Cl pz - 7 -0.398477 1 C px 9 0.334094 1 C pz - 27 -0.260375 6 Cl px 21 0.248351 4 H s - 29 0.211740 6 Cl pz 23 -0.200831 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.733989D-01 - MO Center= 2.6D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.916157 6 Cl pz 37 -0.849444 6 Cl pz - 31 0.741472 6 Cl px 35 -0.686529 6 Cl px - 9 -0.458453 1 C pz 7 -0.349586 1 C px - 29 -0.266050 6 Cl pz 20 0.233536 3 H s - 27 -0.215378 6 Cl px 19 0.203079 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.981737D-01 - MO Center= 2.1D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.084381 6 Cl py 36 -0.974740 6 Cl py - 4 -0.448582 1 C py 8 0.347321 1 C py - 28 -0.316296 6 Cl py 6 -0.258530 1 C s - 20 0.163442 3 H s 19 0.159195 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.637976D-01 - MO Center= -1.2D-01, 9.4D-01, -1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.050592 1 C pz 7 1.020294 1 C px - 3 -0.567991 1 C px 5 -0.548327 1 C pz - 19 -0.450090 3 H s 23 0.393694 5 H s - 35 -0.286555 6 Cl px 31 0.280694 6 Cl px - 37 -0.272229 6 Cl pz 33 0.265747 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.685254D-01 - MO Center= -1.0D-01, 8.6D-01, 1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.971292 1 C pz 7 -0.868415 1 C px - 5 -0.545707 1 C pz 21 0.517283 4 H s - 3 0.502719 1 C px 23 -0.366095 5 H s - 35 0.335545 6 Cl px 31 -0.324896 6 Cl px - 37 -0.325928 6 Cl pz 33 0.316924 6 Cl pz - - - center of mass - -------------- - x = 0.21346967 y = 0.21860428 z = 0.42404559 - - moments of inertia (a.u.) - ------------------ - 901.480781968838 87.234139171623 0.761559563684 - 87.234139171623 28.465787456643 -36.623885965992 - 0.761559563684 -36.623885965992 904.662227708590 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.49 1.06 1.33 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.620740 0.000000 6.861338 - 1 0 1 0 1.852436 0.000000 8.994718 - 1 0 0 1 -0.722790 0.000000 13.955786 - - 2 2 0 0 -20.431384 0.000000 12.148048 - 2 1 1 0 2.123470 0.000000 -40.836841 - 2 1 0 1 -0.095435 0.000000 2.764593 - 2 0 2 0 -39.746136 0.000000 432.709006 - 2 0 1 1 -0.548459 0.000000 19.843913 - 2 0 0 2 -20.435796 0.000000 15.000621 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.247053 2.214259 0.010714 -0.020040 -0.025780 -0.032400 - 2 F -0.124725 4.986058 0.875295 0.023129 0.022485 0.044312 - 3 H 0.807586 1.785546 1.679936 0.000786 0.036828 0.009375 - 4 H 0.753155 1.723805 -1.751008 0.004814 -0.023292 -0.015791 - 5 H -2.122891 1.336266 -0.049985 -0.007656 -0.023344 -0.006496 - 6 Cl 0.589902 -3.177116 0.360877 -0.001033 0.013104 0.001000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 3 energy= -595.730184 - string: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.22011530 1.97272994 -0.00866835 2.000 - 2 0.11353431 5.08311959 1.30338224 1.720 - 3 0.80507104 1.87921643 1.69962901 1.300 - 4 0.76869502 1.69697625 -1.78705144 1.300 - 5 -2.16235086 1.30549070 -0.05749474 1.300 - 6 0.57573058 -3.05461199 0.35228794 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 171 ) 171 - 2 ( 24, 388 ) 388 - 3 ( 8, 108 ) 108 - 4 ( 9, 148 ) 148 - 5 ( 14, 141 ) 141 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 102 - molecular surface = 89.492 angstrom**2 - molecular volume = 55.157 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 219.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 219.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.920D+04 #integrals = 1.742D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6818316684 1.16D-03 3.77D-04 215.8 - 2 -595.6818321313 1.31D-05 5.93D-06 215.9 - 3 -595.6818319055 2.86D-06 1.14D-06 216.0 - 4 -595.6818320177 5.00D-07 2.02D-07 216.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6818320177 - (electrostatic) solvation energy = 595.6818320177 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.681832017658 - One-electron energy = -1001.670094292399 - Two-electron energy = 318.654884185988 - Nuclear repulsion energy = 80.759494967424 - COSMO energy = 6.573883121330 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9784 - 2 -26.0174 - 3 -11.2461 - 4 -10.3675 - 5 -7.8304 - 6 -7.8301 - 7 -7.8301 - 8 -1.4085 - 9 -0.9626 - 10 -0.9204 - 11 -0.6336 - 12 -0.6026 - 13 -0.4995 - 14 -0.4953 - 15 -0.4658 - 16 -0.3678 - 17 -0.3675 - 18 -0.3565 - 19 0.1882 - 20 0.2987 - 21 0.3517 - 22 0.3659 - 23 0.7412 - 24 0.8567 - 25 0.8612 - 26 0.9177 - 27 0.9575 - 28 0.9596 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.408469D+00 - MO Center= 5.7D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.799532 2 F s 10 -0.250210 2 F s - 11 0.237743 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.626485D-01 - MO Center= 1.6D-01, -7.0D-01, 1.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.448945 6 Cl s 34 0.440987 6 Cl s - 26 -0.373111 6 Cl s 6 0.335379 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.203913D-01 - MO Center= 3.9D-02, 1.2D-01, 7.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.495377 1 C s 34 -0.354707 6 Cl s - 30 -0.325441 6 Cl s 26 0.278076 6 Cl s - 2 0.185010 1 C s 1 -0.170625 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.336027D-01 - MO Center= -1.6D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.314655 1 C pz 9 0.235537 1 C pz - 19 0.223053 3 H s 17 -0.209686 2 F py - 13 -0.186230 2 F py 3 0.180320 1 C px - 20 0.155083 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.026353D-01 - MO Center= -1.9D-01, 1.1D+00, -1.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.322647 1 C px 7 0.266554 1 C px - 21 0.211382 4 H s 23 -0.210888 5 H s - 5 -0.190658 1 C pz 9 -0.157662 1 C pz - 22 0.152943 4 H s 24 -0.153119 5 H s - 16 0.152063 2 F px - - Vector 13 Occ=2.000000D+00 E=-4.995097D-01 - MO Center= 4.5D-02, 2.4D+00, 6.0D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.501288 2 F pz 14 0.426272 2 F pz - 16 0.268744 2 F px 12 0.228827 2 F px - 8 -0.154020 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.953465D-01 - MO Center= 2.0D-02, 2.5D+00, 5.7D-01, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.514304 2 F px 12 0.437564 2 F px - 18 -0.283527 2 F pz 14 -0.241108 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.657962D-01 - MO Center= 7.2D-02, 1.8D+00, 5.1D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482346 2 F py 13 0.400436 2 F py - 8 -0.183758 1 C py 5 0.155151 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.678231D-01 - MO Center= 3.0D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.515460 6 Cl pz 33 0.490953 6 Cl pz - 35 0.263523 6 Cl px 31 0.250812 6 Cl px - 29 -0.234680 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.674883D-01 - MO Center= 3.0D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.516187 6 Cl px 31 0.492049 6 Cl px - 37 -0.259900 6 Cl pz 33 -0.247776 6 Cl pz - 27 -0.235136 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.564661D-01 - MO Center= 2.8D-01, -1.2D+00, 2.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.561519 6 Cl py 32 0.527136 6 Cl py - 28 -0.251991 6 Cl py 17 -0.189220 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.882138D-01 - MO Center= -1.0D-01, 1.3D+00, 8.9D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.691297 1 C py 4 0.414019 1 C py - 17 0.352870 2 F py 15 -0.287788 2 F s - 13 0.225869 2 F py 20 0.213320 3 H s - 18 0.199179 2 F pz 6 0.167612 1 C s - 7 -0.157002 1 C px 36 0.153733 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 2.987487D-01 - MO Center= -2.3D-01, 8.0D-01, -2.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.150179 1 C s 24 -1.196955 5 H s - 22 -1.188695 4 H s 20 -0.797257 3 H s - 8 -0.362774 1 C py 9 -0.201600 1 C pz - 1 -0.161583 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.517493D-01 - MO Center= -3.5D-01, 8.0D-01, -4.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.484352 4 H s 24 -1.469098 5 H s - 7 -1.179614 1 C px 9 0.705629 1 C pz - 3 -0.270141 1 C px 5 0.161377 1 C pz - 8 -0.151920 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.658782D-01 - MO Center= 2.9D-01, 9.5D-01, 6.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.005465 3 H s 9 -1.300580 1 C pz - 7 -0.748187 1 C px 24 -0.728406 5 H s - 22 -0.712451 4 H s 6 -0.441047 1 C s - 5 -0.239139 1 C pz 8 -0.221014 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.411881D-01 - MO Center= 3.2D-01, -1.7D+00, 1.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.750082 6 Cl s 34 -1.602434 6 Cl s - 26 -0.419961 6 Cl s 6 -0.267918 1 C s - 32 -0.255457 6 Cl py 36 0.247724 6 Cl py - 4 -0.200617 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.566658D-01 - MO Center= 2.2D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.823118 6 Cl px 35 -0.748413 6 Cl px - 33 -0.741068 6 Cl pz 37 0.674267 6 Cl pz - 7 -0.464154 1 C px 9 0.442710 1 C pz - 21 0.286917 4 H s 27 -0.240080 6 Cl px - 23 -0.219527 5 H s 29 0.216127 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.611660D-01 - MO Center= 2.1D-01, -1.1D+00, 9.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.843059 6 Cl pz 37 -0.771576 6 Cl pz - 31 0.738215 6 Cl px 35 -0.675717 6 Cl px - 9 -0.552457 1 C pz 7 -0.460521 1 C px - 20 0.258015 3 H s 19 0.254341 3 H s - 29 -0.245528 6 Cl pz 27 -0.214991 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.177023D-01 - MO Center= 2.3D-01, -1.2D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.141202 6 Cl py 36 -1.066009 6 Cl py - 28 -0.329760 6 Cl py 4 -0.261307 1 C py - 6 -0.213133 1 C s 21 0.205773 4 H s - 23 0.204679 5 H s 19 0.195128 3 H s - 30 0.186054 6 Cl s 31 -0.176614 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.575313D-01 - MO Center= 6.8D-02, 6.0D-01, 5.3D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.304156 1 C px 3 -0.722670 1 C px - 35 -0.562583 6 Cl px 31 0.538466 6 Cl px - 23 0.504733 5 H s 21 -0.298371 4 H s - 19 -0.151513 3 H s 27 -0.151370 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.596044D-01 - MO Center= -2.1D-01, 6.0D-01, -8.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.398911 1 C pz 5 -0.736849 1 C pz - 37 -0.544704 6 Cl pz 33 0.521514 6 Cl pz - 21 0.419690 4 H s 19 -0.372272 3 H s - 7 0.272748 1 C px 20 -0.204618 3 H s - 4 0.194419 1 C py 22 0.172063 4 H s - - - center of mass - -------------- - x = 0.27619702 y = 0.26594173 z = 0.53385741 - - moments of inertia (a.u.) - ------------------ - 890.250445993817 60.817131542657 0.126053066055 - 60.817131542657 36.201364142940 -78.325868367274 - 0.126053066055 -78.325868367274 880.279894114167 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.48 0.23 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.716592 0.000000 8.899952 - 1 0 1 0 1.161269 0.000000 10.537735 - 1 0 0 1 -1.040342 0.000000 17.522408 - - 2 2 0 0 -20.102431 0.000000 11.956424 - 2 1 1 0 1.494958 0.000000 -27.313731 - 2 1 0 1 -0.207863 0.000000 4.910194 - 2 0 2 0 -41.995401 0.000000 422.629537 - 2 0 1 1 -2.251335 0.000000 41.317206 - 2 0 0 2 -20.660251 0.000000 23.485111 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.220115 1.972730 -0.008668 -0.014239 -0.046622 -0.035742 - 2 F 0.113534 5.083120 1.303382 0.023605 0.030919 0.048269 - 3 H 0.805071 1.879216 1.699629 -0.002451 0.039726 0.004258 - 4 H 0.768695 1.696976 -1.787051 0.001887 -0.018744 -0.011690 - 5 H -2.162351 1.305491 -0.057495 -0.007914 -0.019764 -0.006801 - 6 Cl 0.575731 -3.054612 0.352288 -0.000888 0.014485 0.001706 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 4 energy= -595.681832 - string: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.19362172 1.69472899 -0.02973150 2.000 - 2 0.33270646 5.16630603 1.69608368 1.720 - 3 0.78642392 2.02843406 1.70149339 1.300 - 4 0.77991043 1.68313188 -1.80391518 1.300 - 5 -2.18010028 1.29169959 -0.05804402 1.300 - 6 0.56004915 -2.93022502 0.34037403 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 159 ) 159 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 159 ) 159 - 5 ( 14, 143 ) 143 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.416 angstrom**2 - molecular volume = 54.971 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 220.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 220.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.900D+04 #integrals = 1.754D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6448963819 1.46D-03 4.62D-04 216.6 - 2 -595.6448967813 1.90D-05 1.08D-05 216.7 - 3 -595.6448967283 1.91D-06 8.41D-07 216.8 - 4 -595.6448968818 7.59D-07 3.18D-07 216.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6448968818 - (electrostatic) solvation energy = 595.6448968818 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644896881828 - One-electron energy = -1001.031233930506 - Two-electron energy = 318.512602768492 - Nuclear repulsion energy = 80.371782810040 - COSMO energy = 6.501951470145 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9991 - 2 -25.9205 - 3 -11.2562 - 4 -10.3882 - 5 -7.8514 - 6 -7.8505 - 7 -7.8505 - 8 -1.3280 - 9 -0.9863 - 10 -0.9244 - 11 -0.6302 - 12 -0.6180 - 13 -0.4319 - 14 -0.4305 - 15 -0.4216 - 16 -0.3823 - 17 -0.3821 - 18 -0.3513 - 19 0.1366 - 20 0.2947 - 21 0.3490 - 22 0.3772 - 23 0.7398 - 24 0.8383 - 25 0.8400 - 26 0.9222 - 27 0.9517 - 28 0.9627 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.328047D+00 - MO Center= 1.7D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812942 2 F s 10 -0.251480 2 F s - 11 0.233983 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.863000D-01 - MO Center= 1.6D-01, -7.3D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.458986 6 Cl s 34 0.433189 6 Cl s - 26 -0.377264 6 Cl s 6 0.335115 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.244193D-01 - MO Center= 2.2D-02, 9.7D-02, 3.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.506920 1 C s 34 -0.356459 6 Cl s - 30 -0.319964 6 Cl s 26 0.274025 6 Cl s - 2 0.195436 1 C s 1 -0.175654 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.301600D-01 - MO Center= 2.6D-02, 1.1D+00, 2.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344438 1 C pz 9 0.262748 1 C pz - 19 0.245234 3 H s 3 0.189835 1 C px - 20 0.150559 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.179647D-01 - MO Center= -2.2D-01, 8.5D-01, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.350924 1 C px 7 0.260336 1 C px - 23 -0.231878 5 H s 21 0.228582 4 H s - 5 -0.200925 1 C pz 24 -0.164930 5 H s - 22 0.161982 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.319110D-01 - MO Center= 1.7D-01, 1.3D+00, 5.9D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.385893 2 F pz 14 0.319263 2 F pz - 32 0.282681 6 Cl py 36 0.250745 6 Cl py - 8 -0.223578 1 C py 16 0.218565 2 F px - 12 0.180943 2 F px 17 0.150388 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.305212D-01 - MO Center= 1.7D-01, 2.7D+00, 8.8D-01, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.532137 2 F px 12 0.438398 2 F px - 18 -0.325763 2 F pz 14 -0.268346 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.215949D-01 - MO Center= 1.7D-01, 1.9D+00, 7.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.406244 2 F py 13 0.335628 2 F py - 18 -0.290104 2 F pz 14 -0.239822 2 F pz - 16 -0.234339 2 F px 32 0.204787 6 Cl py - 36 0.205787 6 Cl py 12 -0.193703 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.823488D-01 - MO Center= 2.9D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.539269 6 Cl pz 33 0.527293 6 Cl pz - 29 -0.250582 6 Cl pz 35 0.184511 6 Cl px - 31 0.179807 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.820954D-01 - MO Center= 2.9D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.540136 6 Cl px 31 0.528867 6 Cl px - 27 -0.251236 6 Cl px 37 -0.183266 6 Cl pz - 33 -0.179633 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.513366D-01 - MO Center= 2.4D-01, 3.3D-01, 4.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.456487 6 Cl py 32 0.410877 6 Cl py - 17 -0.384106 2 F py 13 -0.306245 2 F py - 28 -0.196841 6 Cl py 18 -0.167812 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.366155D-01 - MO Center= -5.9D-02, 9.3D-01, 7.4D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.712766 1 C py 4 0.440561 1 C py - 36 0.277906 6 Cl py 17 0.234031 2 F py - 32 0.181913 6 Cl py 18 0.168982 2 F pz - 15 -0.159942 2 F s 13 0.156471 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.947077D-01 - MO Center= -2.9D-01, 7.9D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.134847 1 C s 24 -1.262750 5 H s - 22 -1.243435 4 H s 20 -0.599055 3 H s - 9 -0.318801 1 C pz 7 -0.183441 1 C px - 1 -0.160585 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.489745D-01 - MO Center= -3.5D-01, 7.9D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.552770 4 H s 24 -1.521694 5 H s - 7 -1.228933 1 C px 9 0.740308 1 C pz - 3 -0.262938 1 C px 8 -0.159773 1 C py - 5 0.157930 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.771661D-01 - MO Center= 3.5D-01, 1.0D+00, 7.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.092319 3 H s 9 -1.277865 1 C pz - 7 -0.732141 1 C px 24 -0.648956 5 H s - 22 -0.631304 4 H s 6 -0.553452 1 C s - 8 -0.243786 1 C py 5 -0.222994 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.398265D-01 - MO Center= 3.3D-01, -1.8D+00, 2.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744157 6 Cl s 34 -1.612645 6 Cl s - 26 -0.414447 6 Cl s 32 -0.333110 6 Cl py - 36 0.299967 6 Cl py 6 -0.210339 1 C s - 4 -0.157681 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.383192D-01 - MO Center= 1.5D-01, -9.9D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.081665 6 Cl pz 37 -0.969251 6 Cl pz - 9 -0.703609 1 C pz 29 -0.316095 6 Cl pz - 5 0.312636 1 C pz 21 -0.285833 4 H s - 19 0.225874 3 H s 22 -0.184424 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.399767D-01 - MO Center= 2.6D-01, -9.8D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.066932 6 Cl px 35 -0.957522 6 Cl px - 7 -0.682082 1 C px 27 -0.311661 6 Cl px - 3 0.305657 1 C px 23 -0.303160 5 H s - 24 -0.198754 5 H s 32 0.185957 6 Cl py - 36 -0.167928 6 Cl py 19 0.165877 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.221544D-01 - MO Center= 1.6D-01, -9.1D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.167602 6 Cl py 32 1.116368 6 Cl py - 34 -0.468629 6 Cl s 30 0.426578 6 Cl s - 21 0.321725 4 H s 9 0.316451 1 C pz - 28 -0.316413 6 Cl py 8 -0.314449 1 C py - 23 0.309906 5 H s 7 0.199232 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.516694D-01 - MO Center= 8.2D-02, 3.6D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.220235 1 C px 3 -0.631720 1 C px - 35 -0.601739 6 Cl px 9 -0.592902 1 C pz - 31 0.547495 6 Cl px 23 0.435755 5 H s - 21 -0.394360 4 H s 5 0.304337 1 C pz - 37 0.302512 6 Cl pz 33 -0.276110 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.627495D-01 - MO Center= -1.0D-01, 2.3D-01, -9.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.242763 1 C pz 5 -0.653671 1 C pz - 7 0.608776 1 C px 37 -0.581439 6 Cl pz - 33 0.528329 6 Cl pz 19 -0.414088 3 H s - 3 -0.352204 1 C px 35 -0.304804 6 Cl px - 31 0.283600 6 Cl px 21 0.240651 4 H s - - - center of mass - -------------- - x = 0.33284381 y = 0.30531805 z = 0.63206851 - - moments of inertia (a.u.) - ------------------ - 881.401313856656 35.586787846826 -2.999738805262 - 35.586787846826 49.257018350932 -118.020491878839 - -2.999738805262 -118.020491878839 855.952780248733 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.40 1.13 1.41 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.45 0.21 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.837644 0.000000 10.739697 - 1 0 1 0 -0.018330 0.000000 11.854568 - 1 0 0 1 -1.496510 0.000000 20.712257 - - 2 2 0 0 -19.811848 0.000000 12.532874 - 2 1 1 0 0.333736 0.000000 -14.305371 - 2 1 0 1 -0.532125 0.000000 8.411612 - 2 0 2 0 -45.010535 0.000000 412.030783 - 2 0 1 1 -5.030765 0.000000 61.944897 - 2 0 0 2 -21.477704 0.000000 34.017687 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.193622 1.694729 -0.029732 -0.015115 -0.013756 -0.031358 - 2 F 0.332706 5.166306 1.696084 0.012836 0.010683 0.024800 - 3 H 0.786424 2.028434 1.701493 0.003120 0.020242 0.009537 - 4 H 0.779910 1.683132 -1.803915 0.000231 -0.010877 -0.003041 - 5 H -2.180100 1.291700 -0.058044 -0.001783 -0.011752 -0.002920 - 6 Cl 0.560049 -2.930225 0.340374 0.000710 0.005461 0.002983 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 5 energy= -595.644897 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.16523431 1.45951914 -0.03890228 2.000 - 2 0.60971334 5.15394206 2.14058844 1.720 - 3 0.76580939 2.15974966 1.68574110 1.300 - 4 0.77944392 1.67125797 -1.80887763 1.300 - 5 -2.18077313 1.29126905 -0.05817631 1.300 - 6 0.53054060 -2.78106022 0.32294493 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 160 ) 160 - 2 ( 26, 436 ) 436 - 3 ( 5, 64 ) 64 - 4 ( 11, 157 ) 157 - 5 ( 16, 152 ) 152 - 6 ( 28, 477 ) 477 - number of -cosmo- surface points = 105 - molecular surface = 89.630 angstrom**2 - molecular volume = 55.158 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 221.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 221.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6376144966 1.96D-03 5.70D-04 217.4 - 2 -595.6376165037 3.91D-05 1.60D-05 217.5 - 3 -595.6376167260 3.16D-06 1.35D-06 217.6 - 4 -595.6376168102 8.28D-07 4.96D-07 217.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6376168102 - (electrostatic) solvation energy = 595.6376168102 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.637616810213 - One-electron energy = -1002.462334117486 - Two-electron energy = 319.250356809532 - Nuclear repulsion energy = 81.121885771726 - COSMO energy = 6.452474726016 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0306 - 2 -25.8567 - 3 -11.2425 - 4 -10.4202 - 5 -7.8836 - 6 -7.8819 - 7 -7.8819 - 8 -1.2798 - 9 -1.0167 - 10 -0.9182 - 11 -0.6152 - 12 -0.6091 - 13 -0.4347 - 14 -0.4054 - 15 -0.4039 - 16 -0.3839 - 17 -0.3776 - 18 -0.3391 - 19 0.1305 - 20 0.2987 - 21 0.3498 - 22 0.4109 - 23 0.7360 - 24 0.8219 - 25 0.8244 - 26 0.9047 - 27 0.9559 - 28 0.9752 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279843D+00 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818888 2 F s 10 -0.251809 2 F s - 11 0.230666 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.016713D+00 - MO Center= 1.8D-01, -9.0D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496196 6 Cl s 34 0.448611 6 Cl s - 26 -0.403245 6 Cl s 6 0.295329 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.181852D-01 - MO Center= -2.5D-02, 2.7D-01, -1.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.553454 1 C s 34 -0.319552 6 Cl s - 30 -0.277190 6 Cl s 26 0.236944 6 Cl s - 2 0.201624 1 C s 1 -0.186637 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.152492D-01 - MO Center= -1.9D-01, 7.5D-01, -2.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.334390 1 C px 7 0.247851 1 C px - 21 0.236013 4 H s 23 -0.223273 5 H s - 5 -0.221508 1 C pz 22 0.169480 4 H s - 9 -0.166214 1 C pz 24 -0.162373 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.090523D-01 - MO Center= 3.4D-02, 1.0D+00, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.325671 1 C pz 9 0.267312 1 C pz - 19 0.239259 3 H s 3 0.207727 1 C px - 7 0.170042 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.346962D-01 - MO Center= 2.2D-01, -4.8D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458740 6 Cl py 36 0.421821 6 Cl py - 28 -0.218279 6 Cl py 8 -0.199484 1 C py - 17 0.170237 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.054187D-01 - MO Center= 2.8D-01, -1.3D+00, 2.1D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.499878 6 Cl pz 37 0.489145 6 Cl pz - 31 0.259290 6 Cl px 35 0.253654 6 Cl px - 29 -0.235391 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.039029D-01 - MO Center= 2.7D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504295 6 Cl px 35 0.493847 6 Cl px - 33 -0.263595 6 Cl pz 37 -0.258230 6 Cl pz - 27 -0.237346 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.838593D-01 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.546491 2 F px 12 0.439638 2 F px - 18 -0.318087 2 F pz 14 -0.255974 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.775626D-01 - MO Center= 3.2D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.475627 2 F pz 14 0.381188 2 F pz - 16 0.307649 2 F px 12 0.247709 2 F px - 17 -0.229635 2 F py 20 0.213613 3 H s - 13 -0.192666 2 F py 6 -0.163755 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.390844D-01 - MO Center= 2.9D-01, 1.8D+00, 8.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.506621 2 F py 13 0.404674 2 F py - 36 -0.279750 6 Cl py 32 -0.238490 6 Cl py - 6 0.219926 1 C s 18 0.216868 2 F pz - 9 0.171250 1 C pz 14 0.170896 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.304950D-01 - MO Center= -1.5D-02, 4.5D-01, 4.1D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771172 1 C py 36 0.440999 6 Cl py - 4 0.423174 1 C py 6 -0.267794 1 C s - 32 0.245570 6 Cl py 34 0.173930 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.986708D-01 - MO Center= -3.5D-01, 7.9D-01, -4.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.088039 1 C s 24 -1.334259 5 H s - 22 -1.292927 4 H s 9 -0.448783 1 C pz - 20 -0.410138 3 H s 7 -0.300731 1 C px - 1 -0.154290 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.497897D-01 - MO Center= -3.5D-01, 7.8D-01, -5.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.577376 4 H s 24 -1.528886 5 H s - 7 -1.252208 1 C px 9 0.755396 1 C pz - 3 -0.255615 1 C px 8 -0.163200 1 C py - 5 0.154096 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.109121D-01 - MO Center= 3.9D-01, 1.1D+00, 8.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.113962 3 H s 9 -1.194115 1 C pz - 6 -0.731223 1 C s 7 -0.660446 1 C px - 22 -0.488629 4 H s 24 -0.489728 5 H s - 8 -0.359576 1 C py 15 -0.284327 2 F s - 17 0.262272 2 F py 5 -0.209881 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.359745D-01 - MO Center= 3.3D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724332 6 Cl s 34 -1.629922 6 Cl s - 32 -0.419578 6 Cl py 26 -0.402179 6 Cl s - 36 0.339790 6 Cl py 6 -0.167727 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.219495D-01 - MO Center= 1.9D-01, -1.1D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.070487 6 Cl pz 37 -0.959301 6 Cl pz - 9 -0.505298 1 C pz 29 -0.312026 6 Cl pz - 31 0.283722 6 Cl px 5 0.275470 1 C pz - 35 -0.254172 6 Cl px 19 0.252662 3 H s - 21 -0.199358 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.244384D-01 - MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.058451 6 Cl px 35 -0.948917 6 Cl px - 7 -0.532183 1 C px 27 -0.308396 6 Cl px - 33 -0.292245 6 Cl pz 23 -0.267000 5 H s - 3 0.265370 1 C px 37 0.261740 6 Cl pz - 21 0.205103 4 H s 9 0.167258 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.047364D-01 - MO Center= 1.1D-01, -6.8D-01, 4.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.284973 6 Cl py 32 -1.051838 6 Cl py - 34 0.807771 6 Cl s 8 0.661566 1 C py - 30 -0.638769 6 Cl s 9 -0.333085 1 C pz - 21 -0.311584 4 H s 23 -0.300192 5 H s - 28 0.292658 6 Cl py 7 -0.247272 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.558752D-01 - MO Center= 8.3D-02, 3.3D-01, 1.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.267401 1 C px 9 -0.679723 1 C pz - 3 -0.634991 1 C px 35 -0.594011 6 Cl px - 31 0.487754 6 Cl px 23 0.447691 5 H s - 21 -0.418655 4 H s 5 0.336512 1 C pz - 37 0.326205 6 Cl pz 33 -0.269205 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.751964D-01 - MO Center= -9.6D-02, 1.6D-01, -1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.233969 1 C pz 5 -0.677362 1 C pz - 7 0.638814 1 C px 37 -0.594054 6 Cl pz - 33 0.483200 6 Cl pz 19 -0.413366 3 H s - 3 -0.381324 1 C px 35 -0.345133 6 Cl px - 31 0.283247 6 Cl px 21 0.254853 4 H s - - - center of mass - -------------- - x = 0.39878793 y = 0.33834640 z = 0.74374069 - - moments of inertia (a.u.) - ------------------ - 860.697893049438 3.955256628756 -10.409888897411 - 3.955256628756 70.978581958843 -160.697202296343 - -10.409888897411 -160.697202296343 814.234699976647 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.968247 0.000000 12.879685 - 1 0 1 0 -1.235486 0.000000 12.986846 - 1 0 0 1 -1.961537 0.000000 24.340633 - - 2 2 0 0 -19.864017 0.000000 14.244382 - 2 1 1 0 -1.419447 0.000000 1.892602 - 2 1 0 1 -1.204221 0.000000 14.705485 - 2 0 2 0 -45.572628 0.000000 392.457275 - 2 0 1 1 -8.083674 0.000000 84.225906 - 2 0 0 2 -23.115803 0.000000 49.138284 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.165234 1.459519 -0.038902 -0.015832 0.015667 -0.028418 - 2 F 0.609713 5.153942 2.140588 0.001684 0.001653 0.003577 - 3 H 0.765809 2.159750 1.685741 0.010941 0.000842 0.017886 - 4 H 0.779444 1.671258 -1.808878 0.001017 -0.003857 0.001948 - 5 H -2.180773 1.291269 -0.058176 -0.000415 -0.005207 0.001284 - 6 Cl 0.530541 -2.781060 0.322945 0.002604 -0.009099 0.003722 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 6 energy= -595.637617 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15287464 1.31567820 -0.03599203 2.000 - 2 0.94531748 5.05461516 2.66872784 1.720 - 3 0.73688073 2.25055396 1.65655797 1.300 - 4 0.76116935 1.65954520 -1.80667839 1.300 - 5 -2.17908451 1.29007406 -0.06072407 1.300 - 6 0.51896837 -2.62405292 0.33572135 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 170 ) 170 - 2 ( 28, 449 ) 449 - 3 ( 4, 35 ) 35 - 4 ( 11, 164 ) 164 - 5 ( 16, 160 ) 160 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 108 - molecular surface = 89.881 angstrom**2 - molecular volume = 55.349 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 222.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 222.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.890D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6445511831 1.82D-03 5.06D-04 218.3 - 2 -595.6445515703 5.54D-05 2.43D-05 218.3 - 3 -595.6445516186 6.76D-06 3.39D-06 218.4 - 4 -595.6445517460 2.77D-06 1.79D-06 218.5 - 5 -595.6445516635 1.12D-06 5.84D-07 218.6 - 6 -595.6445516112 1.41D-06 6.26D-07 218.7 - 7 -595.6445516091 8.16D-07 4.36D-07 218.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6445516091 - (electrostatic) solvation energy = 595.6445516091 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644551609054 - One-electron energy = -1004.351073942688 - Two-electron energy = 320.122020455485 - Nuclear repulsion energy = 82.131222372279 - COSMO energy = 6.453279505871 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0544 - 2 -25.8367 - 3 -11.2226 - 4 -10.4451 - 5 -7.9086 - 6 -7.9062 - 7 -7.9062 - 8 -1.2635 - 9 -1.0448 - 10 -0.9076 - 11 -0.6034 - 12 -0.5895 - 13 -0.4550 - 14 -0.4215 - 15 -0.4195 - 16 -0.3688 - 17 -0.3663 - 18 -0.3338 - 19 0.1452 - 20 0.3060 - 21 0.3515 - 22 0.4521 - 23 0.7331 - 24 0.8147 - 25 0.8167 - 26 0.8836 - 27 0.9608 - 28 0.9839 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.263527D+00 - MO Center= 5.0D-01, 2.6D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819890 2 F s 10 -0.252046 2 F s - 11 0.230089 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.044812D+00 - MO Center= 1.9D-01, -9.0D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.511761 6 Cl s 34 0.443397 6 Cl s - 26 -0.412066 6 Cl s 6 0.284702 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.076143D-01 - MO Center= -4.2D-02, 3.1D-01, -2.8D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.582023 1 C s 34 -0.309888 6 Cl s - 30 -0.263674 6 Cl s 26 0.223083 6 Cl s - 2 0.194114 1 C s 1 -0.189175 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.034279D-01 - MO Center= -1.9D-01, 6.7D-01, -2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.331533 1 C px 7 0.255154 1 C px - 21 0.227174 4 H s 23 -0.222477 5 H s - 5 -0.205242 1 C pz 22 0.170059 4 H s - 24 -0.167420 5 H s 9 -0.158794 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.894991D-01 - MO Center= 6.9D-02, 9.3D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.319350 1 C pz 9 0.279155 1 C pz - 19 0.230204 3 H s 3 0.187527 1 C px - 7 0.163357 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.550355D-01 - MO Center= 2.1D-01, -7.2D-01, 2.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481797 6 Cl py 36 0.418228 6 Cl py - 28 -0.228541 6 Cl py 8 -0.206450 1 C py - 4 -0.176126 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.214775D-01 - MO Center= 2.8D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.505600 6 Cl pz 37 0.477806 6 Cl pz - 31 0.266385 6 Cl px 35 0.251692 6 Cl px - 29 -0.236242 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.194677D-01 - MO Center= 2.6D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.510094 6 Cl px 35 0.482682 6 Cl px - 33 -0.271411 6 Cl pz 37 -0.256856 6 Cl pz - 27 -0.238189 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.688370D-01 - MO Center= 5.0D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.567884 2 F px 12 0.453512 2 F px - 18 -0.292518 2 F pz 14 -0.234097 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.662888D-01 - MO Center= 5.0D-01, 2.6D+00, 1.4D+00, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.504925 2 F pz 14 0.399769 2 F pz - 16 0.286556 2 F px 17 -0.253440 2 F py - 12 0.227753 2 F px 13 -0.210583 2 F py - 20 0.154942 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.337795D-01 - MO Center= 4.2D-01, 2.1D+00, 1.2D+00, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508125 2 F py 13 0.410687 2 F py - 6 0.294335 1 C s 18 0.238630 2 F pz - 9 0.230856 1 C pz 20 -0.202239 3 H s - 14 0.191823 2 F pz 36 -0.176218 6 Cl py - 5 0.154895 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.451677D-01 - MO Center= 1.6D-02, 1.4D-01, 3.7D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.828006 1 C py 36 0.591976 6 Cl py - 6 -0.486949 1 C s 4 0.387541 1 C py - 34 0.292979 6 Cl s 32 0.282412 6 Cl py - 30 0.153286 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.059895D-01 - MO Center= -3.7D-01, 7.8D-01, -4.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.031834 1 C s 24 -1.363151 5 H s - 22 -1.334741 4 H s 9 -0.548837 1 C pz - 7 -0.368796 1 C px 20 -0.283056 3 H s - 8 0.198068 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.515253D-01 - MO Center= -3.5D-01, 7.7D-01, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.562183 4 H s 24 -1.525028 5 H s - 7 -1.255431 1 C px 9 0.759403 1 C pz - 3 -0.249035 1 C px 8 -0.162307 1 C py - 5 0.150568 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.521138D-01 - MO Center= 3.9D-01, 1.1D+00, 8.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.122460 3 H s 9 -1.120057 1 C pz - 6 -0.861702 1 C s 7 -0.606530 1 C px - 8 -0.480401 1 C py 15 -0.367383 2 F s - 24 -0.364397 5 H s 22 -0.360691 4 H s - 17 0.332495 2 F py 5 -0.202739 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.330920D-01 - MO Center= 3.3D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.707043 6 Cl s 34 -1.658870 6 Cl s - 32 -0.475254 6 Cl py 26 -0.390582 6 Cl s - 36 0.343026 6 Cl py 8 -0.169191 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.146953D-01 - MO Center= 2.3D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.078099 6 Cl pz 37 -0.980061 6 Cl pz - 31 0.352743 6 Cl px 9 -0.327033 1 C pz - 35 -0.319436 6 Cl px 29 -0.312632 6 Cl pz - 19 0.232328 3 H s 5 0.224808 1 C pz - 36 -0.185380 6 Cl py 32 0.178400 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.167433D-01 - MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.068024 6 Cl px 35 -0.968482 6 Cl px - 7 -0.382540 1 C px 33 -0.369887 6 Cl pz - 37 0.335021 6 Cl pz 27 -0.309718 6 Cl px - 23 -0.233512 5 H s 3 0.216350 1 C px - 21 0.194120 4 H s 32 0.162602 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.836178D-01 - MO Center= 1.3D-01, -6.6D-01, 7.7D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.410771 6 Cl py 34 1.090453 6 Cl s - 32 -1.018997 6 Cl py 8 0.877708 1 C py - 30 -0.780966 6 Cl s 4 -0.311122 1 C py - 28 0.281600 6 Cl py 21 -0.246976 4 H s - 23 -0.242479 5 H s 35 -0.242828 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.607568D-01 - MO Center= 6.7D-02, 3.6D-01, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.276212 1 C px 9 -0.736265 1 C pz - 3 -0.641091 1 C px 35 -0.567595 6 Cl px - 23 0.461540 5 H s 21 -0.449544 4 H s - 31 0.412951 6 Cl px 5 0.367998 1 C pz - 37 0.334152 6 Cl pz 33 -0.244685 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.839484D-01 - MO Center= -1.2D-01, 2.5D-01, -1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.243334 1 C pz 5 -0.701686 1 C pz - 7 0.693615 1 C px 37 -0.567915 6 Cl pz - 3 -0.415389 1 C px 33 0.407706 6 Cl pz - 19 -0.391674 3 H s 35 -0.341000 6 Cl px - 21 0.300971 4 H s 23 0.289635 5 H s - - - center of mass - -------------- - x = 0.48682468 y = 0.36669408 z = 0.89572837 - - moments of inertia (a.u.) - ------------------ - 837.200177049509 -28.539596559092 -23.981043254997 - -28.539596559092 106.213255781396 -202.898884715922 - -23.981043254997 -202.898884715922 763.470981232980 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.46 1.22 1.53 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.39 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.48 0.26 - 6 Cl 17 17.51 2.00 1.96 5.91 1.09 2.95 0.92 2.68 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.163991 0.000000 15.732037 - 1 0 1 0 -1.970380 0.000000 13.976879 - 1 0 0 1 -2.416612 0.000000 29.299017 - - 2 2 0 0 -20.275890 0.000000 18.632210 - 2 1 1 0 -3.167741 0.000000 18.756938 - 2 1 0 1 -2.282313 0.000000 25.677879 - 2 0 2 0 -44.034990 0.000000 366.867752 - 2 0 1 1 -10.627222 0.000000 106.795816 - 2 0 0 2 -25.440173 0.000000 72.034756 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.152875 1.315678 -0.035992 -0.014041 0.014108 -0.023371 - 2 F 0.945317 5.054615 2.668728 -0.001063 0.004966 -0.001449 - 3 H 0.736881 2.250554 1.656558 0.010741 -0.004766 0.016306 - 4 H 0.761169 1.659545 -1.806678 0.001867 0.000214 0.003141 - 5 H -2.179085 1.290074 -0.060724 0.000208 -0.001097 0.003045 - 6 Cl 0.518968 -2.624053 0.335721 0.002287 -0.013426 0.002327 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 7 energy= -595.644552 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14197170 1.25349546 -0.02317537 2.000 - 2 1.36086359 4.83706725 3.29821391 1.720 - 3 0.71824603 2.27545774 1.63231421 1.300 - 4 0.74333617 1.65295603 -1.80483671 1.300 - 5 -2.17245599 1.28951281 -0.07011383 1.300 - 6 0.53277531 -2.49017959 0.37780686 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 29, 475 ) 475 - 3 ( 4, 14 ) 14 - 4 ( 11, 167 ) 167 - 5 ( 16, 160 ) 160 - 6 ( 28, 464 ) 464 - number of -cosmo- surface points = 109 - molecular surface = 91.096 angstrom**2 - molecular volume = 56.153 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 223.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 223.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.858D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6506854251 3.12D-03 1.04D-03 219.4 - 2 -595.6506867378 7.03D-05 3.87D-05 219.5 - 3 -595.6506870358 8.49D-06 3.77D-06 219.5 - 4 -595.6506870926 8.68D-07 4.45D-07 219.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6506870926 - (electrostatic) solvation energy = 595.6506870926 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650687092635 - One-electron energy = -1005.371688847931 - Two-electron energy = 320.561103985631 - Nuclear repulsion energy = 82.693695950795 - COSMO energy = 6.466201818870 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0681 - 2 -25.8263 - 3 -11.2156 - 4 -10.4599 - 5 -7.9236 - 6 -7.9207 - 7 -7.9206 - 8 -1.2521 - 9 -1.0668 - 10 -0.9042 - 11 -0.5989 - 12 -0.5861 - 13 -0.4727 - 14 -0.4298 - 15 -0.4279 - 16 -0.3598 - 17 -0.3591 - 18 -0.3324 - 19 0.1588 - 20 0.3089 - 21 0.3488 - 22 0.4729 - 23 0.7316 - 24 0.8111 - 25 0.8126 - 26 0.8705 - 27 0.9598 - 28 0.9851 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.252109D+00 - MO Center= 7.2D-01, 2.5D+00, 1.7D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821458 2 F s 10 -0.252438 2 F s - 11 0.230280 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.066801D+00 - MO Center= 1.9D-01, -8.3D-01, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513084 6 Cl s 34 0.427957 6 Cl s - 26 -0.410390 6 Cl s 6 0.295675 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.042335D-01 - MO Center= -3.4D-02, 2.9D-01, -1.6D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.592629 1 C s 34 -0.318991 6 Cl s - 30 -0.271022 6 Cl s 26 0.226709 6 Cl s - 1 -0.187826 1 C s 2 0.186569 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.989026D-01 - MO Center= -1.8D-01, 6.0D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327400 1 C px 7 0.260520 1 C px - 21 0.219557 4 H s 23 -0.218589 5 H s - 5 -0.196219 1 C pz 22 0.166435 4 H s - 24 -0.166347 5 H s 9 -0.156441 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.861069D-01 - MO Center= 8.1D-02, 8.1D-01, 2.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318289 1 C pz 9 0.285780 1 C pz - 19 0.226792 3 H s 3 0.179158 1 C px - 7 0.160452 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.727211D-01 - MO Center= 2.0D-01, -7.3D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485362 6 Cl py 36 0.394919 6 Cl py - 28 -0.229366 6 Cl py 8 -0.222909 1 C py - 4 -0.206016 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.298015D-01 - MO Center= 2.9D-01, -1.1D+00, 2.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.502590 6 Cl pz 37 0.465655 6 Cl pz - 31 0.269606 6 Cl px 35 0.249652 6 Cl px - 29 -0.233644 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.278541D-01 - MO Center= 2.5D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.507609 6 Cl px 35 0.471374 6 Cl px - 33 -0.278721 6 Cl pz 37 -0.258850 6 Cl pz - 27 -0.235864 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.597876D-01 - MO Center= 7.2D-01, 2.6D+00, 1.7D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.572848 2 F px 12 0.456336 2 F px - 18 -0.288872 2 F pz 14 -0.230501 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.591140D-01 - MO Center= 7.2D-01, 2.5D+00, 1.7D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.455962 2 F pz 17 -0.369723 2 F py - 14 0.360468 2 F pz 13 -0.298459 2 F py - 16 0.258942 2 F px 12 0.205101 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.324438D-01 - MO Center= 6.1D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.457914 2 F py 13 0.374026 2 F py - 6 0.316907 1 C s 18 0.314911 2 F pz - 20 -0.270806 3 H s 14 0.257565 2 F pz - 9 0.237454 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.588327D-01 - MO Center= 4.2D-02, -1.0D-03, 5.3D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.865525 1 C py 36 0.702267 6 Cl py - 6 -0.667930 1 C s 34 0.397967 6 Cl s - 4 0.359706 1 C py 32 0.298385 6 Cl py - 30 0.152947 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.089379D-01 - MO Center= -3.8D-01, 7.7D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.980418 1 C s 24 -1.378015 5 H s - 22 -1.347083 4 H s 9 -0.608007 1 C pz - 7 -0.411876 1 C px 8 0.253449 1 C py - 20 -0.208364 3 H s 30 0.166215 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.487820D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.542635 4 H s 24 -1.508126 5 H s - 7 -1.246787 1 C px 9 0.755004 1 C pz - 3 -0.245375 1 C px 8 -0.160551 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.729158D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.091202 3 H s 9 -1.084305 1 C pz - 6 -0.908596 1 C s 7 -0.581626 1 C px - 8 -0.526177 1 C py 15 -0.354155 2 F s - 24 -0.308670 5 H s 22 -0.304276 4 H s - 17 0.299792 2 F py 5 -0.205753 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.316003D-01 - MO Center= 3.5D-01, -1.7D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.699251 6 Cl s 34 -1.692568 6 Cl s - 32 -0.499307 6 Cl py 26 -0.383248 6 Cl s - 36 0.324173 6 Cl py 8 -0.228692 1 C py - 28 0.150791 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.111056D-01 - MO Center= 2.6D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.073352 6 Cl pz 37 -0.986644 6 Cl pz - 31 0.392722 6 Cl px 35 -0.357692 6 Cl px - 29 -0.310084 6 Cl pz 36 -0.249987 6 Cl py - 9 -0.238635 1 C pz 32 0.231719 6 Cl py - 19 0.221016 3 H s 5 0.188148 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.126454D-01 - MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.067773 6 Cl px 35 -0.978874 6 Cl px - 33 -0.421758 6 Cl pz 37 0.386873 6 Cl pz - 27 -0.308523 6 Cl px 7 -0.294845 1 C px - 23 -0.213247 5 H s 3 0.185108 1 C px - 21 0.185331 4 H s 32 0.164154 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.704845D-01 - MO Center= 1.5D-01, -7.2D-01, 1.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.491310 6 Cl py 34 1.259113 6 Cl s - 32 -1.005648 6 Cl py 8 0.973015 1 C py - 30 -0.848730 6 Cl s 4 -0.318942 1 C py - 35 -0.305383 6 Cl px 6 -0.303171 1 C s - 28 0.278231 6 Cl py 31 0.219428 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.598224D-01 - MO Center= 6.0D-02, 3.9D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272785 1 C px 9 -0.743221 1 C pz - 3 -0.649837 1 C px 35 -0.555458 6 Cl px - 23 0.471911 5 H s 21 -0.463242 4 H s - 5 0.378317 1 C pz 31 0.367640 6 Cl px - 37 0.329235 6 Cl pz 33 -0.219320 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.850586D-01 - MO Center= -1.3D-01, 3.2D-01, -1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.277789 1 C pz 7 0.726760 1 C px - 5 -0.715034 1 C pz 37 -0.546456 6 Cl pz - 3 -0.425226 1 C px 19 -0.390821 3 H s - 33 0.353943 6 Cl pz 21 0.323468 4 H s - 35 -0.320581 6 Cl px 23 0.315638 5 H s - - - center of mass - -------------- - x = 0.60971492 y = 0.36408552 z = 1.09217028 - - moments of inertia (a.u.) - ------------------ - 816.053894056400 -61.276706118822 -46.392215771854 - -61.276706118822 160.882741073689 -243.058741962275 - -46.392215771854 -243.058741962275 706.246488138092 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.56 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.488187 0.000000 19.742249 - 1 0 1 0 -2.299006 0.000000 13.939451 - 1 0 0 1 -3.000357 0.000000 35.724953 - - 2 2 0 0 -21.071632 0.000000 27.401916 - 2 1 1 0 -4.922238 0.000000 35.683158 - 2 1 0 1 -4.006994 0.000000 43.820501 - 2 0 2 0 -41.786581 0.000000 334.992201 - 2 0 1 1 -13.014143 0.000000 128.055657 - 2 0 0 2 -28.753737 0.000000 106.260505 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.141972 1.253495 -0.023175 -0.008203 0.003581 -0.014566 - 2 F 1.360864 4.837067 3.298214 -0.000417 0.007671 0.000752 - 3 H 0.718246 2.275458 1.632314 0.006993 -0.003409 0.010136 - 4 H 0.743336 1.652956 -1.804837 0.001899 0.001319 0.001392 - 5 H -2.172456 1.289513 -0.070114 -0.000808 0.000168 0.002342 - 6 Cl 0.532775 -2.490180 0.377807 0.000537 -0.009330 -0.000056 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.40 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 8 energy= -595.650687 - string: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14024321 1.25080879 -0.02006153 2.000 - 2 1.79506298 4.56995098 3.95717820 1.720 - 3 0.69784404 2.27798913 1.60435372 1.300 - 4 0.72685864 1.65061393 -1.80990487 1.300 - 5 -2.16917443 1.29371512 -0.08827111 1.300 - 6 0.58023193 -2.37542032 0.46502440 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 196 ) 196 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 460 ) 460 - number of -cosmo- surface points = 106 - molecular surface = 92.997 angstrom**2 - molecular volume = 57.397 angstrom**3 - G(cav/disp) = 1.325 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 224.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 224.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.817D+04 #integrals = 1.767D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6520270938 4.28D-03 1.73D-03 220.2 - 2 -595.6520287923 7.70D-05 4.00D-05 220.3 - 3 -595.6520293214 6.25D-06 3.45D-06 220.4 - 4 -595.6520293941 6.36D-07 2.90D-07 220.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6520293941 - (electrostatic) solvation energy = 595.6520293941 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652029394132 - One-electron energy = -1004.788635583193 - Two-electron energy = 320.229142908978 - Nuclear repulsion energy = 82.461213461617 - COSMO energy = 6.446249818466 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0756 - 2 -25.8133 - 3 -11.2195 - 4 -10.4683 - 5 -7.9320 - 6 -7.9287 - 7 -7.9287 - 8 -1.2381 - 9 -1.0816 - 10 -0.9079 - 11 -0.6022 - 12 -0.5933 - 13 -0.4842 - 14 -0.4333 - 15 -0.4326 - 16 -0.3483 - 17 -0.3482 - 18 -0.3293 - 19 0.1646 - 20 0.3091 - 21 0.3450 - 22 0.4567 - 23 0.7302 - 24 0.8092 - 25 0.8096 - 26 0.8643 - 27 0.9546 - 28 0.9783 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238100D+00 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826407 2 F s 10 -0.253087 2 F s - 11 0.230049 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081644D+00 - MO Center= 2.0D-01, -7.5D-01, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509324 6 Cl s 34 0.412729 6 Cl s - 26 -0.405562 6 Cl s 6 0.310928 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.079047D-01 - MO Center= -1.8D-02, 2.7D-01, 5.0D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.590981 1 C s 34 -0.331245 6 Cl s - 30 -0.283489 6 Cl s 26 0.235325 6 Cl s - 1 -0.185754 1 C s 2 0.183128 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.021849D-01 - MO Center= -1.7D-01, 5.8D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.323524 1 C px 7 0.261819 1 C px - 21 0.217860 4 H s 23 -0.213678 5 H s - 5 -0.199899 1 C pz 9 -0.162636 1 C pz - 22 0.161567 4 H s 24 -0.159212 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.933044D-01 - MO Center= 5.9D-02, 7.2D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.319337 1 C pz 9 0.285120 1 C pz - 19 0.229929 3 H s 3 0.185440 1 C px - 7 0.164857 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.842363D-01 - MO Center= 2.0D-01, -7.0D-01, 1.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481077 6 Cl py 36 0.373183 6 Cl py - 8 -0.237211 1 C py 28 -0.226752 6 Cl py - 4 -0.225496 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.332913D-01 - MO Center= 3.1D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.516225 6 Cl pz 37 0.473846 6 Cl pz - 29 -0.239242 6 Cl pz 31 0.239299 6 Cl px - 35 0.219571 6 Cl px - - Vector 15 Occ=2.000000D+00 E=-4.325794D-01 - MO Center= 2.7D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.519900 6 Cl px 35 0.477954 6 Cl px - 33 -0.254156 6 Cl pz 27 -0.240914 6 Cl px - 37 -0.233721 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.483214D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.595983 2 F px 12 0.473497 2 F px - 18 -0.242276 2 F pz 14 -0.192745 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.482315D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482348 2 F py 18 -0.404421 2 F pz - 13 0.384051 2 F py 14 -0.320534 2 F pz - - Vector 18 Occ=2.000000D+00 E=-3.292597D-01 - MO Center= 8.6D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.401132 2 F pz 17 0.385852 2 F py - 14 0.327280 2 F pz 13 0.314203 2 F py - 20 -0.313927 3 H s 6 0.305294 1 C s - 9 0.212730 1 C pz 16 0.185601 2 F px - 12 0.151519 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.645986D-01 - MO Center= 6.3D-02, -4.9D-02, 7.6D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.877732 1 C py 6 -0.782495 1 C s - 36 0.759724 6 Cl py 34 0.462318 6 Cl s - 4 0.344334 1 C py 32 0.304194 6 Cl py - 7 -0.154464 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.090650D-01 - MO Center= -3.8D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.967234 1 C s 24 -1.381796 5 H s - 22 -1.350933 4 H s 9 -0.626498 1 C pz - 7 -0.424190 1 C px 8 0.270528 1 C py - 20 -0.195914 3 H s 30 0.175814 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.450246D-01 - MO Center= -3.5D-01, 7.6D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.535402 4 H s 24 -1.502418 5 H s - 7 -1.243182 1 C px 9 0.750738 1 C pz - 3 -0.243835 1 C px 8 -0.157996 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.567421D-01 - MO Center= 3.5D-01, 1.2D+00, 8.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.022540 3 H s 9 -1.073560 1 C pz - 6 -0.882966 1 C s 7 -0.573115 1 C px - 8 -0.516888 1 C py 22 -0.317654 4 H s - 24 -0.317176 5 H s 15 -0.264085 2 F s - 5 -0.213077 1 C pz 17 0.206379 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.301667D-01 - MO Center= 3.8D-01, -1.6D+00, 2.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.715166 6 Cl s 30 1.697471 6 Cl s - 32 -0.504206 6 Cl py 26 -0.379967 6 Cl s - 36 0.306793 6 Cl py 8 -0.256027 1 C py - 28 0.152577 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.092031D-01 - MO Center= 2.7D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.132697 6 Cl pz 37 -1.045984 6 Cl pz - 29 -0.326594 6 Cl pz 36 -0.250097 6 Cl py - 9 -0.240702 1 C pz 32 0.235224 6 Cl py - 19 0.203271 3 H s 31 0.188908 6 Cl px - 5 0.180397 1 C pz 35 -0.171328 6 Cl px - - Vector 25 Occ=0.000000D+00 E= 8.095595D-01 - MO Center= 2.8D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.123106 6 Cl px 35 -1.034455 6 Cl px - 27 -0.323928 6 Cl px 7 -0.274016 1 C px - 33 -0.225707 6 Cl pz 23 -0.217017 5 H s - 32 0.215561 6 Cl py 36 -0.213777 6 Cl py - 37 0.207952 6 Cl pz 3 0.183389 1 C px - - Vector 26 Occ=0.000000D+00 E= 8.642702D-01 - MO Center= 1.9D-01, -7.3D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.524305 6 Cl py 34 1.333867 6 Cl s - 8 0.996488 1 C py 32 -1.000742 6 Cl py - 30 -0.873013 6 Cl s 6 -0.348476 1 C s - 35 -0.346682 6 Cl px 4 -0.308927 1 C py - 28 0.277511 6 Cl py 37 -0.261689 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.545931D-01 - MO Center= 6.0D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270738 1 C px 9 -0.744947 1 C pz - 3 -0.652653 1 C px 35 -0.557175 6 Cl px - 23 0.472758 5 H s 21 -0.467346 4 H s - 5 0.381061 1 C pz 31 0.352121 6 Cl px - 37 0.329488 6 Cl pz 33 -0.208844 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.782953D-01 - MO Center= -1.2D-01, 3.4D-01, -1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.321647 1 C pz 7 0.747608 1 C px - 5 -0.714068 1 C pz 37 -0.538761 6 Cl pz - 19 -0.427429 3 H s 3 -0.416308 1 C px - 33 0.327856 6 Cl pz 21 0.317122 4 H s - 23 0.310905 5 H s 35 -0.305783 6 Cl px - - - center of mass - -------------- - x = 0.75314692 y = 0.34829215 z = 1.31763455 - - moments of inertia (a.u.) - ------------------ - 805.346804560809 -87.433836514513 -75.953051953424 - -87.433836514513 231.050301542041 -273.536489834718 - -75.953051953424 -273.536489834718 654.013157566338 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.27 - 4 H 1 0.73 0.47 0.25 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.911257 0.000000 24.433579 - 1 0 1 0 -2.421308 0.000000 13.474584 - 1 0 0 1 -3.713568 0.000000 43.105827 - - 2 2 0 0 -22.232044 0.000000 40.562271 - 2 1 1 0 -6.557779 0.000000 49.329784 - 2 1 0 1 -6.399592 0.000000 68.529831 - 2 0 2 0 -39.671230 0.000000 302.859232 - 2 0 1 1 -15.280986 0.000000 144.380800 - 2 0 0 2 -33.110452 0.000000 150.469457 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.140243 1.250809 -0.020062 -0.005102 -0.002699 -0.010953 - 2 F 1.795063 4.569951 3.957178 0.002486 0.008304 0.006523 - 3 H 0.697844 2.277989 1.604354 0.003166 -0.001059 0.004373 - 4 H 0.726859 1.650614 -1.809905 0.000501 0.000249 0.000595 - 5 H -2.169174 1.293715 -0.088271 -0.000533 -0.000140 0.000767 - 6 Cl 0.580232 -2.375420 0.465024 -0.000519 -0.004654 -0.001305 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 9 energy= -595.652029 - string: gmax,grms,xrms,xmax= 4.8269119744208999E-002 1.2407013681627794E-002 2.6516935012235229E-003 4.1880620996035164E-002 -@zts 4 0.002652 0.041881 -595.7626426 -595.6376168 -595.6466434 -595.6376168 -595.6808191 225.3 - string: Path Energy # 4 - string: 1 -595.76264263441408 - string: 2 -595.75710679728775 - string: 3 -595.73018442923797 - string: 4 -595.68183201765760 - string: 5 -595.64489688182812 - string: 6 -595.63761681021253 - string: 7 -595.64455160905368 - string: 8 -595.65068709263494 - string: 9 -595.65202939413234 - string: 10 -595.64664337884915 - string: iteration # 5 - string: Damped Verlet step, stepsize= 0.10000000000000001 - string: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24555359 2.30012016 0.02173629 2.000 - 2 -0.41746088 4.95256102 0.37695518 1.720 - 3 0.80744252 1.78559965 1.67979705 1.300 - 4 0.77054198 1.73968826 -1.68240354 1.300 - 5 -2.07082857 1.34356383 -0.00831416 1.300 - 6 0.57846226 -3.42083495 0.28959660 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 169 ) 169 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 135 ) 135 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.576 angstrom**2 - molecular volume = 55.283 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 225.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 225.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.819D+04 #integrals = 1.684D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7570980682 1.11D-03 2.88D-04 221.1 - 2 -595.7570976434 1.13D-05 5.42D-06 221.1 - 3 -595.7570977103 2.33D-06 7.74D-07 221.2 - 4 -595.7570976530 9.39D-07 2.46D-07 221.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7570976530 - (electrostatic) solvation energy = 595.7570976530 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.757097652960 - One-electron energy = -1003.258633095202 - Two-electron energy = 319.055932810558 - Nuclear repulsion energy = 81.904367279647 - COSMO energy = 6.541235352037 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1100 - 3 -11.2226 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5393 - 9 -0.9466 - 10 -0.9228 - 11 -0.6637 - 12 -0.6540 - 13 -0.6231 - 14 -0.5016 - 15 -0.5007 - 16 -0.3625 - 17 -0.3623 - 18 -0.3589 - 19 0.3032 - 20 0.3413 - 21 0.3645 - 22 0.3893 - 23 0.7442 - 24 0.8692 - 25 0.8728 - 26 0.8829 - 27 0.9601 - 28 0.9637 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.466354D-01 - MO Center= 2.0D-01, -1.1D+00, 1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.487258 6 Cl s 30 0.482599 6 Cl s - 26 -0.403912 6 Cl s 6 0.268286 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.228143D-01 - MO Center= -2.2D-02, 5.5D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.503734 1 C s 34 -0.287168 6 Cl s - 30 -0.272004 6 Cl s 15 -0.249567 2 F s - 26 0.230577 6 Cl s 2 0.185073 1 C s - 1 -0.174563 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.637316D-01 - MO Center= -1.7D-01, 2.0D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.335347 2 F pz 14 0.311955 2 F pz - 5 0.224250 1 C pz 16 0.218299 2 F px - 9 0.208731 1 C pz 12 0.202238 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.540161D-01 - MO Center= -2.1D-01, 2.0D+00, 6.7D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.372279 2 F px 12 0.345471 2 F px - 7 0.221599 1 C px 18 -0.219844 2 F pz - 3 0.212167 1 C px 14 -0.204017 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.230640D-01 - MO Center= -1.7D-01, 2.1D+00, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.459113 2 F py 13 0.387142 2 F py - 4 -0.266764 1 C py 18 0.180025 2 F pz - 14 0.157844 2 F pz - - Vector 14 Occ=2.000000D+00 E=-5.016275D-01 - MO Center= -2.5D-01, 1.6D+00, -6.6D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.374457 2 F px 12 0.313151 2 F px - 3 -0.274441 1 C px 24 0.230302 5 H s - 22 -0.216481 4 H s 23 0.208561 5 H s - 21 -0.195409 4 H s 18 -0.188729 2 F pz - 14 -0.157710 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.006954D-01 - MO Center= -3.8D-02, 1.7D+00, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.374526 2 F pz 14 0.314140 2 F pz - 5 -0.273588 1 C pz 19 -0.235945 3 H s - 20 -0.225902 3 H s 16 0.204543 2 F px - 12 0.171354 2 F px 9 -0.159065 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.625262D-01 - MO Center= 3.0D-01, -1.8D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580108 6 Cl pz 33 0.548896 6 Cl pz - 29 -0.262761 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623432D-01 - MO Center= 3.0D-01, -1.8D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.581175 6 Cl px 31 0.550282 6 Cl px - 27 -0.263383 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589152D-01 - MO Center= 3.0D-01, -1.8D+00, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575254 6 Cl py 32 0.552500 6 Cl py - 28 -0.263588 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.031800D-01 - MO Center= -3.7D-02, 9.8D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.848298 1 C s 20 -1.182824 3 H s - 22 -0.943381 4 H s 24 -0.940020 5 H s - 8 -0.891407 1 C py 15 0.267504 2 F s - 4 -0.207819 1 C py 7 0.179508 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.412903D-01 - MO Center= -2.1D-01, 1.0D+00, -2.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.042997 1 C s 22 -1.005997 4 H s - 24 -0.916496 5 H s 9 -0.837095 1 C pz - 20 0.808959 3 H s 7 -0.491794 1 C px - 15 -0.391822 2 F s 8 0.329010 1 C py - 17 0.329046 2 F py 5 -0.186878 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.644969D-01 - MO Center= -3.6D-01, 8.3D-01, -3.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.493516 5 H s 22 1.412515 4 H s - 7 -1.187130 1 C px 9 0.637015 1 C pz - 3 -0.286432 1 C px 8 -0.166363 1 C py - 16 0.160708 2 F px 5 0.154897 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.892592D-01 - MO Center= 2.1D-01, 1.1D+00, 5.6D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.505602 3 H s 9 -0.936002 1 C pz - 6 -0.869615 1 C s 8 -0.653724 1 C py - 15 0.552832 2 F s 7 -0.424112 1 C px - 17 -0.424018 2 F py 22 -0.425587 4 H s - 24 -0.358946 5 H s 5 -0.204738 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.441704D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745903 6 Cl s 34 -1.610452 6 Cl s - 26 -0.416713 6 Cl s 6 -0.397450 1 C s - 4 -0.256499 1 C py 32 -0.199021 6 Cl py - 20 0.187752 3 H s 36 0.178505 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.692476D-01 - MO Center= 2.5D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.850237 6 Cl pz 31 0.797020 6 Cl px - 37 0.786228 6 Cl pz 35 -0.737487 6 Cl px - 9 0.360216 1 C pz 7 -0.333005 1 C px - 21 0.246922 4 H s 29 0.247080 6 Cl pz - 27 -0.231580 6 Cl px 32 0.168749 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.728396D-01 - MO Center= 2.7D-01, -1.5D+00, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.871664 6 Cl px 35 -0.807629 6 Cl px - 33 0.794056 6 Cl pz 37 -0.736589 6 Cl pz - 7 -0.338389 1 C px 9 -0.338302 1 C pz - 27 -0.253156 6 Cl px 29 -0.230559 6 Cl pz - 23 -0.199124 5 H s 19 0.179183 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.829211D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.027126 6 Cl py 36 -0.924996 6 Cl py - 4 -0.507539 1 C py 8 0.382646 1 C py - 6 -0.343211 1 C s 28 -0.299997 6 Cl py - 33 0.224835 6 Cl pz 20 0.214285 3 H s - 37 -0.213038 6 Cl pz 19 0.162690 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.601364D-01 - MO Center= -1.6D-01, 1.0D+00, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.198105 1 C pz 7 0.793048 1 C px - 5 -0.639584 1 C pz 19 -0.512837 3 H s - 3 -0.435690 1 C px 23 0.303089 5 H s - 37 -0.303603 6 Cl pz 33 0.301806 6 Cl pz - 21 0.240603 4 H s 35 -0.192334 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.637391D-01 - MO Center= -5.7D-02, 9.7D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.104901 1 C px 9 -0.756215 1 C pz - 3 -0.617282 1 C px 21 -0.482430 4 H s - 23 0.444672 5 H s 5 0.420148 1 C pz - 35 -0.329482 6 Cl px 31 0.326163 6 Cl px - 37 0.228692 6 Cl pz 33 -0.226895 6 Cl pz - - - center of mass - -------------- - x = 0.12833214 y = 0.10112176 z = 0.25421149 - - moments of inertia (a.u.) - ------------------ - 952.939494077634 116.149353877884 -0.631371305012 - 116.149353877884 27.052853116133 0.285973842204 - -0.631371305012 0.285973842204 966.240281874710 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.80 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.491523 0.000000 4.110545 - 1 0 1 0 2.264455 0.000000 5.088428 - 1 0 0 1 -0.422416 0.000000 8.435236 - - 2 2 0 0 -20.575125 0.000000 13.152787 - 2 1 1 0 2.698152 0.000000 -55.636346 - 2 1 0 1 -0.064652 0.000000 1.476745 - 2 0 2 0 -40.157054 0.000000 459.450007 - 2 0 1 1 0.341285 0.000000 0.322178 - 2 0 0 2 -20.266361 0.000000 8.359686 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245554 2.300120 0.021736 -0.007430 0.010609 -0.013139 - 2 F -0.417461 4.952561 0.376955 0.011841 -0.005764 0.018786 - 3 H 0.807443 1.785600 1.679797 -0.001866 0.015381 0.003975 - 4 H 0.770542 1.739688 -1.682404 0.002618 -0.013419 -0.007077 - 5 H -2.070829 1.343564 -0.008314 -0.004531 -0.013910 -0.002928 - 6 Cl 0.578462 -3.420835 0.289597 -0.000632 0.007104 0.000383 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.36 | - ---------------------------------------- -string: finished bead 2 energy= -595.757098 - string: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24556725 2.21389132 0.01105858 2.000 - 2 -0.12417099 4.98608717 0.87641236 1.720 - 3 0.80750080 1.78569064 1.67993215 1.300 - 4 0.75319129 1.72393773 -1.75070221 1.300 - 5 -2.12200951 1.33638932 -0.04961307 1.300 - 6 0.59259921 -3.17686571 0.36042172 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 169 ) 169 - 2 ( 24, 370 ) 370 - 3 ( 10, 120 ) 120 - 4 ( 10, 149 ) 149 - 5 ( 14, 139 ) 139 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.645 angstrom**2 - molecular volume = 55.287 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 226.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 226.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.895D+04 #integrals = 1.730D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7301673560 1.95D-03 5.35D-04 221.8 - 2 -595.7301673343 3.63D-05 1.31D-05 221.9 - 3 -595.7301675189 4.68D-06 1.82D-06 222.0 - 4 -595.7301675671 3.54D-07 1.41D-07 222.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7301675671 - (electrostatic) solvation energy = 595.7301675671 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.730167567108 - One-electron energy = -1003.905979019960 - Two-electron energy = 319.538626888890 - Nuclear repulsion energy = 82.046906673389 - COSMO energy = 6.590277890573 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.0854 - 3 -11.2301 - 4 -10.3612 - 5 -7.8241 - 6 -7.8240 - 7 -7.8240 - 8 -1.4912 - 9 -0.9506 - 10 -0.9179 - 11 -0.6475 - 12 -0.6227 - 13 -0.5765 - 14 -0.5088 - 15 -0.4954 - 16 -0.3629 - 17 -0.3627 - 18 -0.3570 - 19 0.2740 - 20 0.3067 - 21 0.3582 - 22 0.3806 - 23 0.7424 - 24 0.8667 - 25 0.8734 - 26 0.8982 - 27 0.9636 - 28 0.9684 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.491237D+00 - MO Center= -6.8D-02, 2.5D+00, 4.4D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.782810 2 F s 10 -0.246715 2 F s - 11 0.235366 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.505852D-01 - MO Center= 2.0D-01, -9.3D-01, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.474490 6 Cl s 34 0.476573 6 Cl s - 26 -0.396719 6 Cl s 6 0.286364 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.179471D-01 - MO Center= 4.0D-03, 4.4D-01, 9.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.512068 1 C s 34 -0.305987 6 Cl s - 30 -0.284943 6 Cl s 26 0.242629 6 Cl s - 15 -0.214250 2 F s 2 0.184614 1 C s - 1 -0.174963 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.475448D-01 - MO Center= -9.5D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.249790 1 C pz 17 -0.249814 2 F py - 13 -0.221832 2 F py 18 0.219328 2 F pz - 9 0.203608 1 C pz 14 0.203919 2 F pz - 16 0.173089 2 F px 12 0.159470 2 F px - 19 0.158913 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.227141D-01 - MO Center= -1.3D-01, 1.8D+00, 1.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.339830 2 F px 12 0.311712 2 F px - 7 0.239670 1 C px 3 0.230592 1 C px - 18 -0.208659 2 F pz 14 -0.191362 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.765361D-01 - MO Center= -6.4D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.357254 2 F pz 17 0.334553 2 F py - 14 0.307806 2 F pz 13 0.278136 2 F py - 4 -0.225461 1 C py 8 -0.168278 1 C py - 16 0.162588 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.088301D-01 - MO Center= -1.7D-01, 1.8D+00, 8.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.397757 2 F px 12 0.337033 2 F px - 3 -0.250395 1 C px 18 -0.218163 2 F pz - 24 0.212392 5 H s 22 -0.208959 4 H s - 23 0.188332 5 H s 14 -0.184667 2 F pz - 21 -0.183839 4 H s - - Vector 15 Occ=2.000000D+00 E=-4.953560D-01 - MO Center= 1.6D-02, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.303164 2 F pz 17 0.295831 2 F py - 14 -0.258433 2 F pz 13 0.243395 2 F py - 5 0.241715 1 C pz 19 0.220026 3 H s - 16 -0.203695 2 F px 20 0.173552 3 H s - 12 -0.172645 2 F px 9 0.160281 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.629298D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.537290 6 Cl pz 33 0.508330 6 Cl pz - 29 -0.243351 6 Cl pz 35 0.212702 6 Cl px - 31 0.201306 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.626963D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.541558 6 Cl px 31 0.512559 6 Cl px - 27 -0.245338 6 Cl px 37 -0.209005 6 Cl pz - 33 -0.197744 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.569854D-01 - MO Center= 3.1D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572277 6 Cl py 32 0.546527 6 Cl py - 28 -0.260821 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.739678D-01 - MO Center= -7.1D-02, 1.4D+00, 1.5D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.880199 3 H s 8 0.813620 1 C py - 15 -0.434969 2 F s 9 -0.387091 1 C pz - 17 0.385788 2 F py 4 0.341395 1 C py - 7 -0.326764 1 C px 13 0.219975 2 F py - 18 0.174422 2 F pz 6 -0.167472 1 C s - - Vector 20 Occ=0.000000D+00 E= 3.066635D-01 - MO Center= -2.3D-01, 7.9D-01, -3.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.145657 1 C s 22 -1.262526 4 H s - 24 -1.205470 5 H s 20 -0.684707 3 H s - 8 -0.409197 1 C py 9 -0.291643 1 C pz - 1 -0.168559 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.582125D-01 - MO Center= -3.7D-01, 8.3D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.458521 5 H s 22 1.399977 4 H s - 7 -1.142164 1 C px 9 0.674990 1 C pz - 3 -0.279287 1 C px 5 0.165993 1 C pz - 8 -0.151917 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.806110D-01 - MO Center= 2.5D-01, 1.0D+00, 6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.793462 3 H s 9 -1.181108 1 C pz - 7 -0.663939 1 C px 24 -0.653178 5 H s - 22 -0.610223 4 H s 6 -0.584263 1 C s - 8 -0.426879 1 C py 15 0.337682 2 F s - 17 -0.293531 2 F py 5 -0.243626 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.423986D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742647 6 Cl s 34 -1.599083 6 Cl s - 26 -0.417845 6 Cl s 6 -0.326956 1 C s - 4 -0.248664 1 C py 32 -0.214243 6 Cl py - 36 0.205293 6 Cl py 8 0.182623 1 C py - 20 0.164992 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.667052D-01 - MO Center= 2.6D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.899717 6 Cl px 35 -0.828102 6 Cl px - 33 -0.721320 6 Cl pz 37 0.663939 6 Cl pz - 7 -0.401367 1 C px 9 0.331373 1 C pz - 27 -0.261756 6 Cl px 21 0.247873 4 H s - 29 0.209855 6 Cl pz 23 -0.202221 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.733750D-01 - MO Center= 2.6D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.921178 6 Cl pz 37 -0.854091 6 Cl pz - 31 0.734884 6 Cl px 35 -0.680411 6 Cl px - 9 -0.462133 1 C pz 7 -0.347410 1 C px - 29 -0.267509 6 Cl pz 20 0.234666 3 H s - 27 -0.213465 6 Cl px 19 0.203727 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.981843D-01 - MO Center= 2.1D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.084192 6 Cl py 36 -0.974547 6 Cl py - 4 -0.448423 1 C py 8 0.346927 1 C py - 28 -0.316242 6 Cl py 6 -0.259012 1 C s - 20 0.163723 3 H s 19 0.159543 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.636394D-01 - MO Center= -1.2D-01, 9.3D-01, -1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.057877 1 C pz 7 1.013461 1 C px - 3 -0.564260 1 C px 5 -0.551531 1 C pz - 19 -0.451169 3 H s 23 0.390932 5 H s - 35 -0.285142 6 Cl px 31 0.279364 6 Cl px - 37 -0.274778 6 Cl pz 33 0.268261 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.684283D-01 - MO Center= -1.0D-01, 8.6D-01, 1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.965017 1 C pz 7 -0.874321 1 C px - 5 -0.541666 1 C pz 21 0.516478 4 H s - 3 0.506232 1 C px 23 -0.368478 5 H s - 35 0.338003 6 Cl px 31 -0.327312 6 Cl px - 37 -0.324124 6 Cl pz 33 0.315188 6 Cl pz - - - center of mass - -------------- - x = 0.21526003 y = 0.21868116 z = 0.42419243 - - moments of inertia (a.u.) - ------------------ - 901.426283802358 87.462778582325 0.786570401874 - 87.462778582325 28.525190245817 -36.789560082119 - 0.786570401874 -36.789560082119 904.634994107217 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.49 1.06 1.33 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.623031 0.000000 6.921927 - 1 0 1 0 1.851555 0.000000 8.997433 - 1 0 0 1 -0.722878 0.000000 13.960849 - - 2 2 0 0 -20.435147 0.000000 12.192820 - 2 1 1 0 2.132124 0.000000 -40.933869 - 2 1 0 1 -0.096335 0.000000 2.778449 - 2 0 2 0 -39.747521 0.000000 432.676152 - 2 0 1 1 -0.552970 0.000000 19.925952 - 2 0 0 2 -20.434434 0.000000 15.011578 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245567 2.213891 0.011059 -0.019346 -0.025985 -0.032260 - 2 F -0.124171 4.986087 0.876412 0.023064 0.022532 0.044342 - 3 H 0.807501 1.785691 1.679932 0.000457 0.036948 0.009040 - 4 H 0.753191 1.723938 -1.750702 0.004623 -0.023241 -0.015628 - 5 H -2.122010 1.336389 -0.049613 -0.007762 -0.023354 -0.006495 - 6 Cl 0.592599 -3.176866 0.360422 -0.001036 0.013100 0.001000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 3 energy= -595.730168 - string: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21884719 1.97224493 -0.00870513 2.000 - 2 0.11338071 5.08304993 1.30406095 1.720 - 3 0.80503658 1.87947738 1.69949289 1.300 - 4 0.76871413 1.69709245 -1.78708049 1.300 - 5 -2.16110202 1.30546523 -0.05749566 1.300 - 6 0.57924081 -3.05439435 0.35182909 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 172 ) 172 - 2 ( 24, 388 ) 388 - 3 ( 8, 108 ) 108 - 4 ( 9, 148 ) 148 - 5 ( 14, 142 ) 142 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 102 - molecular surface = 89.604 angstrom**2 - molecular volume = 55.223 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 226.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 226.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.920D+04 #integrals = 1.742D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6817995769 1.53D-03 4.58D-04 222.7 - 2 -595.6817997181 3.31D-05 1.31D-05 222.7 - 3 -595.6817997470 2.32D-06 9.14D-07 222.8 - 4 -595.6817997690 3.31D-07 1.90D-07 222.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6817997690 - (electrostatic) solvation energy = 595.6817997690 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.681799768970 - One-electron energy = -1001.672847885728 - Two-electron energy = 318.656250401015 - Nuclear repulsion energy = 80.760996495094 - COSMO energy = 6.573801220649 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9784 - 2 -26.0173 - 3 -11.2460 - 4 -10.3675 - 5 -7.8304 - 6 -7.8301 - 7 -7.8301 - 8 -1.4084 - 9 -0.9627 - 10 -0.9205 - 11 -0.6337 - 12 -0.6027 - 13 -0.4994 - 14 -0.4953 - 15 -0.4658 - 16 -0.3678 - 17 -0.3675 - 18 -0.3565 - 19 0.1882 - 20 0.2988 - 21 0.3518 - 22 0.3660 - 23 0.7412 - 24 0.8566 - 25 0.8611 - 26 0.9177 - 27 0.9574 - 28 0.9595 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.408376D+00 - MO Center= 5.7D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.799542 2 F s 10 -0.250210 2 F s - 11 0.237738 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.626987D-01 - MO Center= 1.6D-01, -7.0D-01, 1.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.448563 6 Cl s 34 0.440558 6 Cl s - 26 -0.372782 6 Cl s 6 0.335948 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.204712D-01 - MO Center= 4.0D-02, 1.1D-01, 7.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.494936 1 C s 34 -0.355232 6 Cl s - 30 -0.325974 6 Cl s 26 0.278519 6 Cl s - 2 0.184892 1 C s 1 -0.170496 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.337499D-01 - MO Center= -1.5D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.315486 1 C pz 9 0.236087 1 C pz - 19 0.223210 3 H s 17 -0.209409 2 F py - 13 -0.185990 2 F py 3 0.179325 1 C px - 20 0.155009 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.026722D-01 - MO Center= -1.9D-01, 1.1D+00, -1.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.323300 1 C px 7 0.266942 1 C px - 21 0.211068 4 H s 23 -0.211370 5 H s - 5 -0.189755 1 C pz 9 -0.156915 1 C pz - 24 -0.153501 5 H s 16 0.152155 2 F px - 22 0.152655 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.994289D-01 - MO Center= 4.6D-02, 2.4D+00, 6.0D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.502234 2 F pz 14 0.427071 2 F pz - 16 0.267318 2 F px 12 0.227608 2 F px - 8 -0.153906 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.952896D-01 - MO Center= 2.0D-02, 2.5D+00, 5.7D-01, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.515104 2 F px 12 0.438230 2 F px - 18 -0.282143 2 F pz 14 -0.239926 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.657772D-01 - MO Center= 7.3D-02, 1.8D+00, 5.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482477 2 F py 13 0.400553 2 F py - 8 -0.183865 1 C py 5 0.154895 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.678351D-01 - MO Center= 3.0D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.515760 6 Cl pz 33 0.491250 6 Cl pz - 35 0.262947 6 Cl px 31 0.250267 6 Cl px - 29 -0.234821 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.674995D-01 - MO Center= 3.0D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.516459 6 Cl px 31 0.492317 6 Cl px - 37 -0.259314 6 Cl pz 33 -0.247224 6 Cl pz - 27 -0.235263 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.564749D-01 - MO Center= 2.9D-01, -1.2D+00, 2.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.561480 6 Cl py 32 0.527094 6 Cl py - 28 -0.251971 6 Cl py 17 -0.189330 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.881553D-01 - MO Center= -1.0D-01, 1.3D+00, 8.9D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.691433 1 C py 4 0.414102 1 C py - 17 0.352784 2 F py 15 -0.287663 2 F s - 13 0.225821 2 F py 20 0.212874 3 H s - 18 0.199233 2 F pz 6 0.166966 1 C s - 7 -0.156749 1 C px 36 0.153846 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 2.988220D-01 - MO Center= -2.3D-01, 8.0D-01, -2.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.151064 1 C s 24 -1.198107 5 H s - 22 -1.188792 4 H s 20 -0.796825 3 H s - 8 -0.362391 1 C py 9 -0.201830 1 C pz - 1 -0.161576 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.517784D-01 - MO Center= -3.5D-01, 8.0D-01, -4.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.482196 4 H s 24 -1.472122 5 H s - 7 -1.183109 1 C px 9 0.699979 1 C pz - 3 -0.270714 1 C px 5 0.160215 1 C pz - 8 -0.152770 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.659977D-01 - MO Center= 3.0D-01, 9.5D-01, 6.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.007448 3 H s 9 -1.305180 1 C pz - 7 -0.742330 1 C px 22 -0.720507 4 H s - 24 -0.720798 5 H s 6 -0.442226 1 C s - 5 -0.239830 1 C pz 8 -0.220061 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.411867D-01 - MO Center= 3.2D-01, -1.7D+00, 1.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.750079 6 Cl s 34 -1.602439 6 Cl s - 26 -0.419958 6 Cl s 6 -0.268177 1 C s - 32 -0.255476 6 Cl py 36 0.247736 6 Cl py - 4 -0.200588 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.566091D-01 - MO Center= 2.3D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.832360 6 Cl px 35 -0.756772 6 Cl px - 33 -0.729610 6 Cl pz 37 0.663793 6 Cl pz - 7 -0.471054 1 C px 9 0.435926 1 C pz - 21 0.285926 4 H s 27 -0.242779 6 Cl px - 23 -0.222497 5 H s 29 0.212789 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.611116D-01 - MO Center= 2.1D-01, -1.1D+00, 9.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.852879 6 Cl pz 37 -0.780513 6 Cl pz - 31 0.726466 6 Cl px 35 -0.664931 6 Cl px - 9 -0.559410 1 C pz 7 -0.454973 1 C px - 20 0.259181 3 H s 19 0.255349 3 H s - 29 -0.248391 6 Cl pz 27 -0.211572 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.177059D-01 - MO Center= 2.3D-01, -1.2D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.140896 6 Cl py 36 -1.065745 6 Cl py - 28 -0.329670 6 Cl py 4 -0.261105 1 C py - 6 -0.213524 1 C s 21 0.206253 4 H s - 23 0.203949 5 H s 19 0.195444 3 H s - 30 0.186153 6 Cl s 31 -0.178585 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.573919D-01 - MO Center= 6.9D-02, 6.0D-01, 5.3D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.302594 1 C px 3 -0.721891 1 C px - 35 -0.563602 6 Cl px 31 0.539525 6 Cl px - 23 0.504500 5 H s 21 -0.298359 4 H s - 19 -0.151301 3 H s 27 -0.151675 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.595196D-01 - MO Center= -2.1D-01, 6.0D-01, -8.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.399993 1 C pz 5 -0.736468 1 C pz - 37 -0.544857 6 Cl pz 33 0.521676 6 Cl pz - 21 0.419569 4 H s 19 -0.372449 3 H s - 7 0.273267 1 C px 20 -0.205478 3 H s - 4 0.194295 1 C py 22 0.173217 4 H s - - - center of mass - -------------- - x = 0.27817252 y = 0.26595363 z = 0.53380292 - - moments of inertia (a.u.) - ------------------ - 890.194405314815 61.205870163236 0.166492079869 - 61.205870163236 36.280754008487 -78.441048965631 - 0.166492079869 -78.441048965631 880.251275577785 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.48 0.22 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.719505 0.000000 8.967086 - 1 0 1 0 1.160121 0.000000 10.538250 - 1 0 0 1 -1.040630 0.000000 17.520329 - - 2 2 0 0 -20.107135 0.000000 12.016267 - 2 1 1 0 1.506180 0.000000 -27.483368 - 2 1 0 1 -0.208870 0.000000 4.925277 - 2 0 2 0 -41.996921 0.000000 422.590390 - 2 0 1 1 -2.256321 0.000000 41.372088 - 2 0 0 2 -20.659535 0.000000 23.495191 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.218847 1.972245 -0.008705 -0.013788 -0.046682 -0.035653 - 2 F 0.113381 5.083050 1.304061 0.023557 0.030895 0.048254 - 3 H 0.805037 1.879477 1.699493 -0.002709 0.039745 0.004010 - 4 H 0.768714 1.697092 -1.787080 0.001696 -0.018714 -0.011518 - 5 H -2.161102 1.305465 -0.057496 -0.007865 -0.019711 -0.006799 - 6 Cl 0.579241 -3.054394 0.351829 -0.000891 0.014467 0.001706 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 4 energy= -595.681800 - string: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.19256998 1.69438199 -0.02955827 2.000 - 2 0.32943754 5.16639608 1.69741507 1.720 - 3 0.78527823 2.02909995 1.70155594 1.300 - 4 0.77964184 1.68443874 -1.80353465 1.300 - 5 -2.17870091 1.29084643 -0.05784910 1.300 - 6 0.56150268 -2.92959495 0.34034289 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 159 ) 159 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 159 ) 159 - 5 ( 14, 143 ) 143 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.416 angstrom**2 - molecular volume = 54.971 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 227.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 227.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.755D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6449137272 1.98D-03 5.13D-04 223.5 - 2 -595.6449144015 5.31D-05 3.94D-05 223.6 - 3 -595.6449147753 9.10D-06 3.95D-06 223.7 - 4 -595.6449144106 2.83D-06 1.33D-06 223.7 - 5 -595.6449145701 7.82D-07 3.38D-07 223.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6449145701 - (electrostatic) solvation energy = 595.6449145701 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644914570096 - One-electron energy = -1001.046574944086 - Two-electron energy = 318.519851517869 - Nuclear repulsion energy = 80.379858260976 - COSMO energy = 6.501950595145 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9991 - 2 -25.9204 - 3 -11.2561 - 4 -10.3883 - 5 -7.8514 - 6 -7.8505 - 7 -7.8505 - 8 -1.3280 - 9 -0.9864 - 10 -0.9245 - 11 -0.6303 - 12 -0.6180 - 13 -0.4319 - 14 -0.4304 - 15 -0.4216 - 16 -0.3824 - 17 -0.3821 - 18 -0.3513 - 19 0.1366 - 20 0.2948 - 21 0.3490 - 22 0.3774 - 23 0.7398 - 24 0.8382 - 25 0.8399 - 26 0.9222 - 27 0.9515 - 28 0.9626 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.327970D+00 - MO Center= 1.7D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812943 2 F s 10 -0.251478 2 F s - 11 0.233974 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.864005D-01 - MO Center= 1.6D-01, -7.3D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.458748 6 Cl s 34 0.432882 6 Cl s - 26 -0.377050 6 Cl s 6 0.335506 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.245157D-01 - MO Center= 2.2D-02, 9.5D-02, 3.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.506617 1 C s 34 -0.356803 6 Cl s - 30 -0.320330 6 Cl s 26 0.274322 6 Cl s - 2 0.195359 1 C s 1 -0.175571 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.303446D-01 - MO Center= 3.0D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.346851 1 C pz 9 0.264425 1 C pz - 19 0.245270 3 H s 3 0.185803 1 C px - 20 0.150371 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.180268D-01 - MO Center= -2.2D-01, 8.5D-01, -2.0D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.353069 1 C px 7 0.261924 1 C px - 23 -0.233305 5 H s 21 0.227125 4 H s - 5 -0.197011 1 C pz 24 -0.165878 5 H s - 22 0.160916 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.318959D-01 - MO Center= 1.7D-01, 1.3D+00, 5.8D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.383725 2 F pz 14 0.317471 2 F pz - 32 0.283730 6 Cl py 36 0.251782 6 Cl py - 8 -0.223753 1 C py 16 0.218851 2 F px - 12 0.181173 2 F px 17 0.152271 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.304452D-01 - MO Center= 1.7D-01, 2.7D+00, 8.8D-01, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.531471 2 F px 12 0.437825 2 F px - 18 -0.326782 2 F pz 14 -0.269178 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.215586D-01 - MO Center= 1.7D-01, 1.9D+00, 7.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.405347 2 F py 13 0.334897 2 F py - 18 -0.291655 2 F pz 14 -0.241094 2 F pz - 16 -0.235745 2 F px 36 0.204810 6 Cl py - 32 0.203697 6 Cl py 12 -0.194858 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.823943D-01 - MO Center= 2.9D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.541455 6 Cl pz 33 0.529475 6 Cl pz - 29 -0.251615 6 Cl pz 35 0.177862 6 Cl px - 31 0.173312 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.821376D-01 - MO Center= 2.9D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.542324 6 Cl px 31 0.531043 6 Cl px - 27 -0.252266 6 Cl px 37 -0.176645 6 Cl pz - 33 -0.173170 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.513498D-01 - MO Center= 2.4D-01, 3.4D-01, 4.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.456266 6 Cl py 32 0.410645 6 Cl py - 17 -0.384360 2 F py 13 -0.306453 2 F py - 28 -0.196730 6 Cl py 18 -0.168116 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.366333D-01 - MO Center= -5.8D-02, 9.3D-01, 7.4D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.712862 1 C py 4 0.440549 1 C py - 36 0.278221 6 Cl py 17 0.233941 2 F py - 32 0.182054 6 Cl py 18 0.169006 2 F pz - 15 -0.159866 2 F s 13 0.156411 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.948304D-01 - MO Center= -2.9D-01, 7.9D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.135980 1 C s 24 -1.263951 5 H s - 22 -1.243909 4 H s 20 -0.598578 3 H s - 9 -0.319230 1 C pz 7 -0.184631 1 C px - 1 -0.160558 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.490348D-01 - MO Center= -3.5D-01, 7.9D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.552419 4 H s 24 -1.523278 5 H s - 7 -1.230834 1 C px 9 0.737473 1 C pz - 3 -0.263207 1 C px 8 -0.161351 1 C py - 5 0.157256 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.773849D-01 - MO Center= 3.5D-01, 1.0D+00, 7.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.094661 3 H s 9 -1.281445 1 C pz - 7 -0.727958 1 C px 24 -0.643779 5 H s - 22 -0.636671 4 H s 6 -0.555255 1 C s - 8 -0.243800 1 C py 5 -0.223363 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.398294D-01 - MO Center= 3.3D-01, -1.8D+00, 2.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744091 6 Cl s 34 -1.612638 6 Cl s - 26 -0.414418 6 Cl s 32 -0.333363 6 Cl py - 36 0.300143 6 Cl py 6 -0.210654 1 C s - 4 -0.157621 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.382409D-01 - MO Center= 1.5D-01, -9.9D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.081710 6 Cl pz 37 -0.969195 6 Cl pz - 9 -0.705168 1 C pz 29 -0.316114 6 Cl pz - 5 0.312806 1 C pz 21 -0.285712 4 H s - 19 0.226352 3 H s 22 -0.185052 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.398632D-01 - MO Center= 2.6D-01, -9.7D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.066267 6 Cl px 35 -0.956739 6 Cl px - 7 -0.682928 1 C px 27 -0.311478 6 Cl px - 3 0.306429 1 C px 23 -0.303374 5 H s - 24 -0.198597 5 H s 32 0.186999 6 Cl py - 36 -0.168980 6 Cl py 19 0.165977 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.221954D-01 - MO Center= 1.6D-01, -9.1D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.167508 6 Cl py 32 1.115923 6 Cl py - 34 -0.469643 6 Cl s 30 0.427402 6 Cl s - 21 0.322892 4 H s 9 0.318667 1 C pz - 8 -0.315553 1 C py 28 -0.316270 6 Cl py - 23 0.308497 5 H s 7 0.195928 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.515014D-01 - MO Center= 8.5D-02, 3.6D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.225972 1 C px 3 -0.635139 1 C px - 35 -0.605687 6 Cl px 9 -0.578750 1 C pz - 31 0.551205 6 Cl px 23 0.438269 5 H s - 21 -0.390831 4 H s 5 0.296364 1 C pz - 37 0.295782 6 Cl pz 33 -0.269957 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.626464D-01 - MO Center= -1.0D-01, 2.3D-01, -9.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.250442 1 C pz 5 -0.656574 1 C pz - 7 0.594072 1 C px 37 -0.585352 6 Cl pz - 33 0.531829 6 Cl pz 19 -0.414086 3 H s - 3 -0.344910 1 C px 35 -0.298962 6 Cl px - 31 0.278355 6 Cl px 21 0.244902 4 H s - - - center of mass - -------------- - x = 0.33286309 y = 0.30561820 z = 0.63245882 - - moments of inertia (a.u.) - ------------------ - 881.317784576297 36.026297396096 -2.907210182930 - 36.026297396096 49.308489084851 -118.146933633717 - -2.907210182930 -118.146933633717 855.821262339472 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.40 1.13 1.41 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.45 0.21 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.836446 0.000000 10.741283 - 1 0 1 0 -0.020795 0.000000 11.865128 - 1 0 0 1 -1.497712 0.000000 20.725387 - - 2 2 0 0 -19.813356 0.000000 12.530351 - 2 1 1 0 0.348584 0.000000 -14.509963 - 2 1 0 1 -0.529813 0.000000 8.371761 - 2 0 2 0 -45.009450 0.000000 411.974234 - 2 0 1 1 -5.038694 0.000000 62.015042 - 2 0 0 2 -21.479974 0.000000 34.056746 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.192570 1.694382 -0.029558 -0.014613 -0.013718 -0.031284 - 2 F 0.329438 5.166396 1.697415 0.012794 0.010659 0.024767 - 3 H 0.785278 2.029100 1.701556 0.002800 0.020179 0.009226 - 4 H 0.779642 1.684439 -1.803535 0.000006 -0.010846 -0.002794 - 5 H -2.178701 1.290846 -0.057849 -0.001683 -0.011704 -0.002903 - 6 Cl 0.561503 -2.929595 0.340343 0.000697 0.005430 0.002988 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 5 energy= -595.644915 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.16261997 1.45890976 -0.03752824 2.000 - 2 0.60701999 5.15332390 2.13963044 1.720 - 3 0.76573331 2.15955148 1.68586703 1.300 - 4 0.77963688 1.67211679 -1.80865293 1.300 - 5 -2.17924104 1.29038342 -0.05799703 1.300 - 6 0.53336729 -2.78048506 0.32326302 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 161 ) 161 - 2 ( 26, 436 ) 436 - 3 ( 5, 64 ) 64 - 4 ( 11, 157 ) 157 - 5 ( 16, 152 ) 152 - 6 ( 28, 477 ) 477 - number of -cosmo- surface points = 105 - molecular surface = 89.709 angstrom**2 - molecular volume = 55.210 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 228.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 228.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6377048659 2.88D-03 7.38D-04 224.4 - 2 -595.6377058655 7.31D-05 3.86D-05 224.5 - 3 -595.6377064878 8.63D-06 4.09D-06 224.6 - 4 -595.6377063008 2.77D-06 1.29D-06 224.6 - 5 -595.6377064427 9.41D-07 4.60D-07 224.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6377064427 - (electrostatic) solvation energy = 595.6377064427 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.637706442733 - One-electron energy = -1002.502963171344 - Two-electron energy = 319.269948654435 - Nuclear repulsion energy = 81.142136410168 - COSMO energy = 6.453171664006 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0306 - 2 -25.8567 - 3 -11.2425 - 4 -10.4203 - 5 -7.8836 - 6 -7.8819 - 7 -7.8819 - 8 -1.2799 - 9 -1.0168 - 10 -0.9182 - 11 -0.6149 - 12 -0.6094 - 13 -0.4348 - 14 -0.4055 - 15 -0.4039 - 16 -0.3839 - 17 -0.3776 - 18 -0.3391 - 19 0.1307 - 20 0.2987 - 21 0.3496 - 22 0.4113 - 23 0.7360 - 24 0.8219 - 25 0.8244 - 26 0.9049 - 27 0.9559 - 28 0.9751 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279920D+00 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818849 2 F s 10 -0.251802 2 F s - 11 0.230665 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.016792D+00 - MO Center= 1.8D-01, -9.0D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496195 6 Cl s 34 0.448547 6 Cl s - 26 -0.403234 6 Cl s 6 0.295381 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.181773D-01 - MO Center= -2.4D-02, 2.7D-01, -1.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.553481 1 C s 34 -0.319608 6 Cl s - 30 -0.277211 6 Cl s 26 0.236961 6 Cl s - 2 0.201602 1 C s 1 -0.186627 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.149450D-01 - MO Center= -1.7D-01, 7.6D-01, -2.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327114 1 C px 7 0.242082 1 C px - 21 0.239470 4 H s 5 -0.232274 1 C pz - 23 -0.218646 5 H s 9 -0.175071 1 C pz - 22 0.171925 4 H s 24 -0.159503 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.093524D-01 - MO Center= 2.2D-02, 1.0D+00, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318223 1 C pz 9 0.261541 1 C pz - 19 0.238796 3 H s 3 0.218764 1 C px - 7 0.178179 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.348259D-01 - MO Center= 2.2D-01, -4.8D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458608 6 Cl py 36 0.421562 6 Cl py - 28 -0.218215 6 Cl py 8 -0.199590 1 C py - 17 0.170461 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.054594D-01 - MO Center= 2.8D-01, -1.3D+00, 2.1D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500534 6 Cl pz 37 0.489748 6 Cl pz - 31 0.258027 6 Cl px 35 0.252396 6 Cl px - 29 -0.235696 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.039306D-01 - MO Center= 2.8D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504907 6 Cl px 35 0.494419 6 Cl px - 33 -0.262357 6 Cl pz 37 -0.257006 6 Cl pz - 27 -0.237630 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.839163D-01 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.546462 2 F px 12 0.439625 2 F px - 18 -0.317932 2 F pz 14 -0.255853 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.776189D-01 - MO Center= 3.1D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.475603 2 F pz 14 0.381191 2 F pz - 16 0.307671 2 F px 12 0.247747 2 F px - 17 -0.229470 2 F py 20 0.213961 3 H s - 13 -0.192546 2 F py 6 -0.164098 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.391235D-01 - MO Center= 2.9D-01, 1.8D+00, 8.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.506614 2 F py 13 0.404679 2 F py - 36 -0.280051 6 Cl py 32 -0.238737 6 Cl py - 6 0.219772 1 C s 18 0.216959 2 F pz - 9 0.170972 1 C pz 14 0.170969 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.306744D-01 - MO Center= -1.4D-02, 4.5D-01, 4.1D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771209 1 C py 36 0.441420 6 Cl py - 4 0.423175 1 C py 6 -0.269024 1 C s - 32 0.245677 6 Cl py 34 0.174219 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.986754D-01 - MO Center= -3.5D-01, 7.9D-01, -4.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.087337 1 C s 24 -1.335920 5 H s - 22 -1.291280 4 H s 9 -0.448885 1 C pz - 20 -0.409615 3 H s 7 -0.303408 1 C px - 1 -0.154231 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.496262D-01 - MO Center= -3.4D-01, 7.8D-01, -5.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.577630 4 H s 24 -1.525375 5 H s - 7 -1.250926 1 C px 9 0.754216 1 C pz - 3 -0.255692 1 C px 8 -0.164504 1 C py - 5 0.153919 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.113245D-01 - MO Center= 3.9D-01, 1.1D+00, 8.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.118375 3 H s 9 -1.197423 1 C pz - 6 -0.735414 1 C s 7 -0.658325 1 C px - 22 -0.491965 4 H s 24 -0.486525 5 H s - 8 -0.360377 1 C py 15 -0.284617 2 F s - 17 0.262200 2 F py 5 -0.210004 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.359988D-01 - MO Center= 3.3D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.724194 6 Cl s 34 -1.629907 6 Cl s - 32 -0.419939 6 Cl py 26 -0.402125 6 Cl s - 36 0.339985 6 Cl py 6 -0.167623 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.218952D-01 - MO Center= 2.0D-01, -1.1D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.070393 6 Cl pz 37 -0.959084 6 Cl pz - 9 -0.506298 1 C pz 29 -0.312003 6 Cl pz - 31 0.283352 6 Cl px 5 0.275343 1 C pz - 19 0.253209 3 H s 35 -0.253758 6 Cl px - 21 -0.199010 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.243936D-01 - MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.058206 6 Cl px 35 -0.948634 6 Cl px - 7 -0.530586 1 C px 27 -0.308326 6 Cl px - 33 -0.292160 6 Cl pz 3 0.265526 1 C px - 23 -0.266670 5 H s 37 0.261666 6 Cl pz - 21 0.205553 4 H s 9 0.166960 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.048515D-01 - MO Center= 1.1D-01, -6.8D-01, 4.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.285989 6 Cl py 32 -1.052013 6 Cl py - 34 0.810192 6 Cl s 8 0.663266 1 C py - 30 -0.640621 6 Cl s 9 -0.331782 1 C pz - 21 -0.311616 4 H s 23 -0.298570 5 H s - 28 0.292678 6 Cl py 7 -0.243312 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.558912D-01 - MO Center= 8.5D-02, 3.3D-01, 1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.267429 1 C px 9 -0.675231 1 C pz - 3 -0.636363 1 C px 35 -0.594711 6 Cl px - 31 0.488277 6 Cl px 23 0.448679 5 H s - 21 -0.417567 4 H s 5 0.334156 1 C pz - 37 0.324526 6 Cl pz 33 -0.267736 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.751375D-01 - MO Center= -9.6D-02, 1.6D-01, -1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.239454 1 C pz 5 -0.678414 1 C pz - 7 0.636000 1 C px 37 -0.595633 6 Cl pz - 33 0.484331 6 Cl pz 19 -0.414178 3 H s - 3 -0.379650 1 C px 35 -0.343176 6 Cl px - 31 0.281609 6 Cl px 21 0.256406 4 H s - - - center of mass - -------------- - x = 0.39995780 y = 0.33835842 z = 0.74388484 - - moments of inertia (a.u.) - ------------------ - 860.355627969090 4.466321663065 -10.258564742283 - 4.466321663065 70.853004744596 -160.573229838528 - -10.258564742283 -160.573229838528 813.941221052090 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.967376 0.000000 12.920833 - 1 0 1 0 -1.236356 0.000000 12.987179 - 1 0 0 1 -1.960593 0.000000 24.346193 - - 2 2 0 0 -19.866143 0.000000 14.254375 - 2 1 1 0 -1.401336 0.000000 1.663940 - 2 1 0 1 -1.199445 0.000000 14.664129 - 2 0 2 0 -45.562013 0.000000 392.334609 - 2 0 1 1 -8.077200 0.000000 84.168899 - 2 0 0 2 -23.111297 0.000000 49.103835 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.162620 1.458910 -0.037528 -0.014829 0.015765 -0.027703 - 2 F 0.607020 5.153324 2.139630 0.001704 0.001558 0.003581 - 3 H 0.765733 2.159551 1.685867 0.010520 0.000788 0.017359 - 4 H 0.779637 1.672117 -1.808653 0.000871 -0.003823 0.001858 - 5 H -2.179241 1.290383 -0.057997 -0.000846 -0.005205 0.001187 - 6 Cl 0.533367 -2.780485 0.323263 0.002580 -0.009083 0.003718 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 6 energy= -595.637706 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15006627 1.31627759 -0.03522056 2.000 - 2 0.94374164 5.05543684 2.66707489 1.720 - 3 0.73808156 2.25269283 1.65656520 1.300 - 4 0.76255323 1.65989940 -1.80642553 1.300 - 5 -2.17764239 1.28922870 -0.06019134 1.300 - 6 0.52199856 -2.62334343 0.33634937 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 169 ) 169 - 2 ( 28, 449 ) 449 - 3 ( 4, 35 ) 35 - 4 ( 11, 164 ) 164 - 5 ( 16, 161 ) 161 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 107 - molecular surface = 89.836 angstrom**2 - molecular volume = 55.311 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 229.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 229.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.889D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6445526975 2.29D-03 6.87D-04 225.3 - 2 -595.6445537891 1.13D-04 5.37D-05 225.4 - 3 -595.6445541071 1.47D-05 8.08D-06 225.5 - 4 -595.6445541614 2.61D-06 1.48D-06 225.5 - 5 -595.6445542006 8.03D-07 6.16D-07 225.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6445542006 - (electrostatic) solvation energy = 595.6445542006 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644554200602 - One-electron energy = -1004.371064105133 - Two-electron energy = 320.131166596576 - Nuclear repulsion energy = 82.140578077958 - COSMO energy = 6.454765229997 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0544 - 2 -25.8368 - 3 -11.2226 - 4 -10.4451 - 5 -7.9086 - 6 -7.9062 - 7 -7.9062 - 8 -1.2637 - 9 -1.0448 - 10 -0.9076 - 11 -0.6033 - 12 -0.5896 - 13 -0.4551 - 14 -0.4215 - 15 -0.4195 - 16 -0.3690 - 17 -0.3664 - 18 -0.3339 - 19 0.1452 - 20 0.3058 - 21 0.3513 - 22 0.4524 - 23 0.7331 - 24 0.8147 - 25 0.8168 - 26 0.8836 - 27 0.9608 - 28 0.9840 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.263703D+00 - MO Center= 5.0D-01, 2.6D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819838 2 F s 10 -0.252038 2 F s - 11 0.230091 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.044821D+00 - MO Center= 1.9D-01, -9.0D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.511773 6 Cl s 34 0.443400 6 Cl s - 26 -0.412074 6 Cl s 6 0.284663 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.075973D-01 - MO Center= -4.0D-02, 3.1D-01, -2.8D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.582030 1 C s 34 -0.309886 6 Cl s - 30 -0.263649 6 Cl s 26 0.223067 6 Cl s - 2 0.194105 1 C s 1 -0.189169 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.033238D-01 - MO Center= -1.9D-01, 6.7D-01, -2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.329751 1 C px 7 0.253665 1 C px - 21 0.228053 4 H s 23 -0.221440 5 H s - 5 -0.207968 1 C pz 22 0.170663 4 H s - 24 -0.167141 5 H s 9 -0.161215 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.896393D-01 - MO Center= 6.8D-02, 9.3D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317576 1 C pz 9 0.277688 1 C pz - 19 0.230166 3 H s 3 0.190147 1 C px - 7 0.165356 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.550722D-01 - MO Center= 2.1D-01, -7.2D-01, 2.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481757 6 Cl py 36 0.418161 6 Cl py - 28 -0.228521 6 Cl py 8 -0.206369 1 C py - 4 -0.175993 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.214925D-01 - MO Center= 2.8D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.506501 6 Cl pz 37 0.478643 6 Cl pz - 31 0.264696 6 Cl px 35 0.250089 6 Cl px - 29 -0.236662 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.194634D-01 - MO Center= 2.6D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.510980 6 Cl px 35 0.483527 6 Cl px - 33 -0.269717 6 Cl pz 37 -0.255256 6 Cl pz - 27 -0.238603 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.689820D-01 - MO Center= 5.0D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.567914 2 F px 12 0.453554 2 F px - 18 -0.292336 2 F pz 14 -0.233962 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.664288D-01 - MO Center= 5.0D-01, 2.6D+00, 1.4D+00, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.505015 2 F pz 14 0.399853 2 F pz - 16 0.286548 2 F px 17 -0.253119 2 F py - 12 0.227762 2 F px 13 -0.210360 2 F py - 20 0.155230 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.338594D-01 - MO Center= 4.2D-01, 2.1D+00, 1.1D+00, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508092 2 F py 13 0.410661 2 F py - 6 0.294541 1 C s 18 0.238563 2 F pz - 9 0.230924 1 C pz 20 -0.202149 3 H s - 14 0.191761 2 F pz 36 -0.176430 6 Cl py - 5 0.154995 1 C pz 32 -0.150101 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.451829D-01 - MO Center= 1.8D-02, 1.4D-01, 3.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.827967 1 C py 36 0.591995 6 Cl py - 6 -0.486927 1 C s 4 0.387547 1 C py - 34 0.292977 6 Cl s 32 0.282436 6 Cl py - 30 0.153312 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.058026D-01 - MO Center= -3.8D-01, 7.8D-01, -4.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.030392 1 C s 24 -1.369036 5 H s - 22 -1.328161 4 H s 9 -0.546440 1 C pz - 7 -0.374993 1 C px 20 -0.282021 3 H s - 8 0.196640 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.513297D-01 - MO Center= -3.4D-01, 7.7D-01, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.568013 4 H s 24 -1.516785 5 H s - 7 -1.252852 1 C px 9 0.761297 1 C pz - 3 -0.248815 1 C px 8 -0.164046 1 C py - 5 0.150993 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.524178D-01 - MO Center= 3.9D-01, 1.1D+00, 8.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.124789 3 H s 9 -1.121115 1 C pz - 6 -0.864198 1 C s 7 -0.604636 1 C px - 8 -0.482067 1 C py 15 -0.368222 2 F s - 22 -0.362008 4 H s 24 -0.361815 5 H s - 17 0.332875 2 F py 5 -0.202726 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.330928D-01 - MO Center= 3.3D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.707039 6 Cl s 34 -1.658877 6 Cl s - 32 -0.475256 6 Cl py 26 -0.390579 6 Cl s - 36 0.343014 6 Cl py 8 -0.169215 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.146637D-01 - MO Center= 2.3D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.079648 6 Cl pz 37 -0.981357 6 Cl pz - 31 0.347650 6 Cl px 9 -0.328130 1 C pz - 35 -0.314786 6 Cl px 29 -0.313086 6 Cl pz - 19 0.232379 3 H s 5 0.225270 1 C pz - 36 -0.185598 6 Cl py 32 0.178304 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.167703D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.069702 6 Cl px 35 -0.970084 6 Cl px - 7 -0.381620 1 C px 33 -0.364868 6 Cl pz - 37 0.330460 6 Cl pz 27 -0.310198 6 Cl px - 23 -0.233402 5 H s 3 0.216448 1 C px - 21 0.193578 4 H s 32 0.164292 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.836426D-01 - MO Center= 1.3D-01, -6.6D-01, 7.7D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.410654 6 Cl py 34 1.090831 6 Cl s - 32 -1.018783 6 Cl py 8 0.877993 1 C py - 30 -0.781274 6 Cl s 4 -0.311085 1 C py - 28 0.281534 6 Cl py 21 -0.247165 4 H s - 35 -0.245152 6 Cl px 23 -0.241862 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.607858D-01 - MO Center= 6.8D-02, 3.6D-01, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272800 1 C px 9 -0.740510 1 C pz - 3 -0.639997 1 C px 35 -0.565456 6 Cl px - 23 0.460600 5 H s 21 -0.450613 4 H s - 31 0.411321 6 Cl px 5 0.370311 1 C pz - 37 0.336485 6 Cl pz 33 -0.246391 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.840073D-01 - MO Center= -1.2D-01, 2.5D-01, -1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.241780 1 C pz 5 -0.700274 1 C pz - 7 0.698354 1 C px 37 -0.566943 6 Cl pz - 3 -0.418178 1 C px 33 0.406996 6 Cl pz - 19 -0.391957 3 H s 35 -0.342547 6 Cl px - 21 0.299323 4 H s 23 0.291222 5 H s - - - center of mass - -------------- - x = 0.48847392 y = 0.36740829 z = 0.89573728 - - moments of inertia (a.u.) - ------------------ - 837.063743626028 -28.126001039876 -23.812153220476 - -28.126001039876 105.987876478830 -202.704180344019 - -23.812153220476 -202.704180344019 763.420216246523 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.45 1.22 1.53 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.39 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.48 0.26 - 6 Cl 17 17.51 2.00 1.96 5.91 1.09 2.95 0.92 2.68 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.162650 0.000000 15.790245 - 1 0 1 0 -1.970172 0.000000 14.001580 - 1 0 0 1 -2.414966 0.000000 29.300238 - - 2 2 0 0 -20.278417 0.000000 18.651535 - 2 1 1 0 -3.153187 0.000000 18.595531 - 2 1 0 1 -2.277814 0.000000 25.645995 - 2 0 2 0 -44.033130 0.000000 366.897319 - 2 0 1 1 -10.617476 0.000000 106.726427 - 2 0 0 2 -25.431452 0.000000 71.961269 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.150066 1.316278 -0.035221 -0.013104 0.014344 -0.023290 - 2 F 0.943742 5.055437 2.667075 -0.001062 0.004899 -0.001467 - 3 H 0.738082 2.252693 1.656565 0.010594 -0.004765 0.016114 - 4 H 0.762553 1.659899 -1.806426 0.001793 0.000190 0.003203 - 5 H -2.177642 1.289229 -0.060191 -0.000469 -0.001247 0.003133 - 6 Cl 0.521999 -2.623343 0.336349 0.002249 -0.013420 0.002306 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 7 energy= -595.644554 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13923075 1.25433242 -0.02290702 2.000 - 2 1.35646811 4.83961777 3.28798586 1.720 - 3 0.71754698 2.28079824 1.63170295 1.300 - 4 0.74511993 1.65401184 -1.80490800 1.300 - 5 -2.16966609 1.28818972 -0.07197124 1.300 - 6 0.53596529 -2.48735235 0.38264066 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 177 ) 177 - 2 ( 29, 475 ) 475 - 3 ( 4, 14 ) 14 - 4 ( 11, 167 ) 167 - 5 ( 16, 160 ) 160 - 6 ( 28, 465 ) 465 - number of -cosmo- surface points = 109 - molecular surface = 91.179 angstrom**2 - molecular volume = 56.210 angstrom**3 - G(cav/disp) = 1.316 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 230.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 230.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.858D+04 #integrals = 1.791D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6507468127 5.51D-03 2.46D-03 226.2 - 2 -595.6507499880 1.62D-04 8.14D-05 226.3 - 3 -595.6507502117 2.05D-05 1.07D-05 226.4 - 4 -595.6507503302 2.09D-06 9.72D-07 226.4 - 5 -595.6507503710 1.10D-07 5.25D-08 226.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6507503710 - (electrostatic) solvation energy = 595.6507503710 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650750371034 - One-electron energy = -1005.483292212761 - Two-electron energy = 320.616405601806 - Nuclear repulsion energy = 82.747572805941 - COSMO energy = 6.468563433980 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0681 - 2 -25.8267 - 3 -11.2152 - 4 -10.4599 - 5 -7.9236 - 6 -7.9206 - 7 -7.9206 - 8 -1.2525 - 9 -1.0668 - 10 -0.9040 - 11 -0.5986 - 12 -0.5861 - 13 -0.4728 - 14 -0.4298 - 15 -0.4278 - 16 -0.3601 - 17 -0.3595 - 18 -0.3325 - 19 0.1592 - 20 0.3091 - 21 0.3489 - 22 0.4739 - 23 0.7317 - 24 0.8111 - 25 0.8127 - 26 0.8706 - 27 0.9598 - 28 0.9854 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.252542D+00 - MO Center= 7.1D-01, 2.5D+00, 1.7D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821295 2 F s 10 -0.252416 2 F s - 11 0.230288 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.066823D+00 - MO Center= 1.9D-01, -8.3D-01, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513128 6 Cl s 34 0.427955 6 Cl s - 26 -0.410427 6 Cl s 6 0.295585 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.040417D-01 - MO Center= -3.3D-02, 2.9D-01, -1.6D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.592720 1 C s 34 -0.318977 6 Cl s - 30 -0.270922 6 Cl s 26 0.226627 6 Cl s - 1 -0.187821 1 C s 2 0.186502 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.986089D-01 - MO Center= -1.8D-01, 6.0D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.326794 1 C px 7 0.260008 1 C px - 21 0.219857 4 H s 23 -0.218183 5 H s - 5 -0.196875 1 C pz 22 0.166846 4 H s - 24 -0.166275 5 H s 9 -0.157087 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.860594D-01 - MO Center= 8.2D-02, 8.1D-01, 2.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317480 1 C pz 9 0.285233 1 C pz - 19 0.226631 3 H s 3 0.179544 1 C px - 7 0.160707 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.728134D-01 - MO Center= 2.0D-01, -7.3D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485352 6 Cl py 36 0.394740 6 Cl py - 28 -0.229356 6 Cl py 8 -0.222659 1 C py - 4 -0.205779 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.298055D-01 - MO Center= 2.9D-01, -1.1D+00, 2.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.503995 6 Cl pz 37 0.466947 6 Cl pz - 31 0.266714 6 Cl px 35 0.246963 6 Cl px - 29 -0.234300 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.277901D-01 - MO Center= 2.5D-01, -1.2D+00, 1.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.509109 6 Cl px 35 0.472799 6 Cl px - 33 -0.275868 6 Cl pz 37 -0.256222 6 Cl pz - 27 -0.236562 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.601386D-01 - MO Center= 7.2D-01, 2.6D+00, 1.7D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.573349 2 F px 12 0.456772 2 F px - 18 -0.287953 2 F pz 14 -0.229791 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.594587D-01 - MO Center= 7.2D-01, 2.5D+00, 1.7D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.457177 2 F pz 17 -0.368849 2 F py - 14 0.361437 2 F pz 13 -0.297848 2 F py - 16 0.257886 2 F px 12 0.204265 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.325389D-01 - MO Center= 6.1D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.457972 2 F py 13 0.374104 2 F py - 6 0.317557 1 C s 18 0.313911 2 F pz - 20 -0.270115 3 H s 14 0.256749 2 F pz - 9 0.238281 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.592027D-01 - MO Center= 4.4D-02, -6.7D-04, 5.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.865868 1 C py 36 0.702940 6 Cl py - 6 -0.669310 1 C s 34 0.398776 6 Cl s - 4 0.359509 1 C py 32 0.298256 6 Cl py - 30 0.153028 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.090886D-01 - MO Center= -3.8D-01, 7.7D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.980294 1 C s 24 -1.379215 5 H s - 22 -1.346953 4 H s 9 -0.609351 1 C pz - 7 -0.413406 1 C px 8 0.252880 1 C py - 20 -0.207619 3 H s 30 0.166462 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.488525D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.542888 4 H s 24 -1.507122 5 H s - 7 -1.246463 1 C px 9 0.754262 1 C pz - 3 -0.245357 1 C px 8 -0.162374 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.738779D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.094962 3 H s 9 -1.085164 1 C pz - 6 -0.910899 1 C s 7 -0.579722 1 C px - 8 -0.529635 1 C py 15 -0.357007 2 F s - 24 -0.307295 5 H s 22 -0.304777 4 H s - 17 0.301418 2 F py 5 -0.205575 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.316868D-01 - MO Center= 3.5D-01, -1.7D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.699090 6 Cl s 34 -1.692764 6 Cl s - 32 -0.499600 6 Cl py 26 -0.383171 6 Cl s - 36 0.324069 6 Cl py 8 -0.229188 1 C py - 28 0.150886 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.111397D-01 - MO Center= 2.6D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.080908 6 Cl pz 37 -0.993520 6 Cl pz - 31 0.372251 6 Cl px 35 -0.338914 6 Cl px - 29 -0.312267 6 Cl pz 36 -0.249190 6 Cl py - 9 -0.240228 1 C pz 32 0.230621 6 Cl py - 19 0.220414 3 H s 5 0.189173 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.127043D-01 - MO Center= 2.6D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.074822 6 Cl px 35 -0.985219 6 Cl px - 33 -0.401643 6 Cl pz 37 0.368450 6 Cl pz - 27 -0.310557 6 Cl px 7 -0.294862 1 C px - 23 -0.213927 5 H s 3 0.186079 1 C px - 21 0.183238 4 H s 32 0.169799 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.705614D-01 - MO Center= 1.5D-01, -7.2D-01, 1.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.491592 6 Cl py 34 1.261064 6 Cl s - 32 -1.005221 6 Cl py 8 0.973126 1 C py - 30 -0.849938 6 Cl s 4 -0.318242 1 C py - 35 -0.308669 6 Cl px 6 -0.304203 1 C s - 28 0.278100 6 Cl py 31 0.222255 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.598326D-01 - MO Center= 6.2D-02, 3.9D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.274820 1 C px 9 -0.737116 1 C pz - 3 -0.651805 1 C px 35 -0.556462 6 Cl px - 23 0.473672 5 H s 21 -0.461898 4 H s - 5 0.374708 1 C pz 31 0.368068 6 Cl px - 37 0.327182 6 Cl pz 33 -0.217950 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.853553D-01 - MO Center= -1.3D-01, 3.2D-01, -1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.282029 1 C pz 7 0.720653 1 C px - 5 -0.716983 1 C pz 37 -0.547855 6 Cl pz - 3 -0.422397 1 C px 19 -0.390414 3 H s - 33 0.354547 6 Cl pz 21 0.325875 4 H s - 35 -0.317193 6 Cl px 23 0.314042 5 H s - - - center of mass - -------------- - x = 0.61065474 y = 0.36644059 z = 1.09181336 - - moments of inertia (a.u.) - ------------------ - 814.862655346915 -60.643263355330 -45.927932095283 - -60.643263355330 159.576997860807 -241.733450774259 - -45.927932095283 -241.733450774259 705.947752845858 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.56 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.484082 0.000000 19.777239 - 1 0 1 0 -2.299220 0.000000 14.020564 - 1 0 0 1 -2.991225 0.000000 35.714145 - - 2 2 0 0 -21.066412 0.000000 27.337291 - 2 1 1 0 -4.896813 0.000000 35.446023 - 2 1 0 1 -3.981185 0.000000 43.628068 - 2 0 2 0 -41.784374 0.000000 335.012098 - 2 0 1 1 -12.962346 0.000000 127.504532 - 2 0 0 2 -28.692599 0.000000 105.715171 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.139231 1.254332 -0.022907 -0.007819 0.003503 -0.014337 - 2 F 1.356468 4.839618 3.287986 -0.000434 0.007515 0.000628 - 3 H 0.717547 2.280798 1.631703 0.006790 -0.003355 0.010013 - 4 H 0.745120 1.654012 -1.804908 0.001771 0.001402 0.001420 - 5 H -2.169666 1.288190 -0.071971 -0.000751 0.000133 0.002313 - 6 Cl 0.535965 -2.487352 0.382641 0.000444 -0.009198 -0.000038 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 8 energy= -595.650750 - string: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13786708 1.25205470 -0.02006695 2.000 - 2 1.78537511 4.57082268 3.94726468 1.720 - 3 0.69707916 2.28262200 1.60297040 1.300 - 4 0.72761741 1.65051535 -1.81064734 1.300 - 5 -2.16688246 1.29272414 -0.08917764 1.300 - 6 0.58945438 -2.37293811 0.46878728 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 194 ) 194 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 168 ) 168 - 5 ( 16, 162 ) 162 - 6 ( 28, 461 ) 461 - number of -cosmo- surface points = 106 - molecular surface = 92.922 angstrom**2 - molecular volume = 57.349 angstrom**3 - G(cav/disp) = 1.325 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 231.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 231.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.817D+04 #integrals = 1.768D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6521573923 6.63D-03 3.27D-03 227.1 - 2 -595.6521610233 1.68D-04 8.80D-05 227.2 - 3 -595.6521606776 1.79D-05 9.78D-06 227.3 - 4 -595.6521608734 2.13D-06 1.42D-06 227.3 - 5 -595.6521609061 4.47D-07 1.97D-07 227.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6521609061 - (electrostatic) solvation energy = 595.6521609061 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652160906065 - One-electron energy = -1004.904503198670 - Two-electron energy = 320.287247359227 - Nuclear repulsion energy = 82.515304102097 - COSMO energy = 6.449790831280 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0755 - 2 -25.8137 - 3 -11.2192 - 4 -10.4681 - 5 -7.9319 - 6 -7.9286 - 7 -7.9286 - 8 -1.2385 - 9 -1.0814 - 10 -0.9078 - 11 -0.6019 - 12 -0.5933 - 13 -0.4841 - 14 -0.4332 - 15 -0.4325 - 16 -0.3487 - 17 -0.3486 - 18 -0.3294 - 19 0.1647 - 20 0.3092 - 21 0.3451 - 22 0.4581 - 23 0.7302 - 24 0.8093 - 25 0.8096 - 26 0.8644 - 27 0.9546 - 28 0.9785 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238495D+00 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826227 2 F s 10 -0.253067 2 F s - 11 0.230068 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081440D+00 - MO Center= 2.1D-01, -7.5D-01, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509382 6 Cl s 34 0.412914 6 Cl s - 26 -0.405629 6 Cl s 6 0.310807 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.078115D-01 - MO Center= -1.6D-02, 2.7D-01, 5.2D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.591069 1 C s 34 -0.331053 6 Cl s - 30 -0.283325 6 Cl s 26 0.235200 6 Cl s - 1 -0.185778 1 C s 2 0.183138 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.019235D-01 - MO Center= -1.6D-01, 5.8D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321035 1 C px 7 0.259570 1 C px - 21 0.219291 4 H s 23 -0.212149 5 H s - 5 -0.203969 1 C pz 9 -0.166231 1 C pz - 22 0.162743 4 H s 24 -0.158352 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.932836D-01 - MO Center= 5.6D-02, 7.2D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316592 1 C pz 9 0.282836 1 C pz - 19 0.229799 3 H s 3 0.189359 1 C px - 7 0.167979 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.841097D-01 - MO Center= 2.1D-01, -7.0D-01, 1.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.480857 6 Cl py 36 0.373150 6 Cl py - 8 -0.236888 1 C py 28 -0.226653 6 Cl py - 4 -0.225156 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.332354D-01 - MO Center= 3.1D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.517003 6 Cl pz 37 0.474599 6 Cl pz - 29 -0.239611 6 Cl pz 31 0.237310 6 Cl px - 35 0.217752 6 Cl px - - Vector 15 Occ=2.000000D+00 E=-4.324724D-01 - MO Center= 2.7D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.520494 6 Cl px 35 0.478567 6 Cl px - 33 -0.252439 6 Cl pz 27 -0.241196 6 Cl px - 37 -0.232181 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.486651D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.594461 2 F px 12 0.472334 2 F px - 18 -0.246742 2 F pz 14 -0.196307 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.485746D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482268 2 F py 18 -0.401778 2 F pz - 13 0.384046 2 F py 14 -0.318438 2 F pz - - Vector 18 Occ=2.000000D+00 E=-3.294473D-01 - MO Center= 8.5D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.400684 2 F pz 17 0.385930 2 F py - 14 0.327046 2 F pz 13 0.314402 2 F py - 20 -0.313809 3 H s 6 0.306283 1 C s - 9 0.213386 1 C pz 16 0.184571 2 F px - 12 0.150739 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.646825D-01 - MO Center= 6.5D-02, -4.7D-02, 7.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.877500 1 C py 6 -0.781904 1 C s - 36 0.758966 6 Cl py 34 0.461937 6 Cl s - 4 0.344233 1 C py 32 0.303899 6 Cl py - 7 -0.155282 1 C px 35 -0.151339 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.092234D-01 - MO Center= -3.8D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.966890 1 C s 24 -1.382220 5 H s - 22 -1.351999 4 H s 9 -0.628590 1 C pz - 7 -0.425311 1 C px 8 0.268869 1 C py - 20 -0.194090 3 H s 30 0.175782 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.451195D-01 - MO Center= -3.5D-01, 7.6D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.535168 4 H s 24 -1.502289 5 H s - 7 -1.242938 1 C px 9 0.750298 1 C pz - 3 -0.243902 1 C px 8 -0.158354 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.581188D-01 - MO Center= 3.5D-01, 1.2D+00, 8.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.027138 3 H s 9 -1.074910 1 C pz - 6 -0.887270 1 C s 7 -0.571505 1 C px - 8 -0.519823 1 C py 22 -0.318146 4 H s - 24 -0.314838 5 H s 15 -0.267155 2 F s - 5 -0.212634 1 C pz 17 0.207978 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.302456D-01 - MO Center= 3.8D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.714721 6 Cl s 30 1.697209 6 Cl s - 32 -0.504273 6 Cl py 26 -0.379928 6 Cl s - 36 0.307137 6 Cl py 8 -0.255980 1 C py - 28 0.152591 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.092832D-01 - MO Center= 2.8D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.123417 6 Cl pz 37 -1.037314 6 Cl pz - 29 -0.323922 6 Cl pz 36 -0.259484 6 Cl py - 32 0.244690 6 Cl py 9 -0.238056 1 C pz - 31 0.229314 6 Cl px 35 -0.208394 6 Cl px - 19 0.205977 3 H s 5 0.178618 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.095953D-01 - MO Center= 2.8D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.114956 6 Cl px 35 -1.026966 6 Cl px - 27 -0.321588 6 Cl px 7 -0.273352 1 C px - 33 -0.267114 6 Cl pz 37 0.246135 6 Cl pz - 23 -0.216315 5 H s 32 0.207960 6 Cl py - 36 -0.205105 6 Cl py 3 0.182648 1 C px - - Vector 26 Occ=0.000000D+00 E= 8.644115D-01 - MO Center= 1.9D-01, -7.3D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.523072 6 Cl py 34 1.334001 6 Cl s - 8 0.996499 1 C py 32 -0.999946 6 Cl py - 30 -0.873406 6 Cl s 35 -0.349161 6 Cl px - 6 -0.347347 1 C s 4 -0.308750 1 C py - 28 0.277279 6 Cl py 37 -0.263968 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.546298D-01 - MO Center= 6.2D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.269094 1 C px 9 -0.744915 1 C pz - 3 -0.652038 1 C px 35 -0.557320 6 Cl px - 23 0.472411 5 H s 21 -0.467893 4 H s - 5 0.380921 1 C pz 31 0.352630 6 Cl px - 37 0.329513 6 Cl pz 33 -0.208873 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.784743D-01 - MO Center= -1.2D-01, 3.5D-01, -1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.322559 1 C pz 7 0.746986 1 C px - 5 -0.714178 1 C pz 37 -0.538467 6 Cl pz - 19 -0.427527 3 H s 3 -0.416089 1 C px - 33 0.327667 6 Cl pz 21 0.316833 4 H s - 23 0.310641 5 H s 35 -0.305684 6 Cl px - - - center of mass - -------------- - x = 0.75560032 y = 0.35005881 z = 1.31676663 - - moments of inertia (a.u.) - ------------------ - 803.847003060738 -85.797778550397 -74.935284830188 - -85.797778550397 229.285537718908 -272.331418902182 - -74.935284830188 -272.331418902182 653.168011580320 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.27 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.49 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.905141 0.000000 24.519712 - 1 0 1 0 -2.418329 0.000000 13.535646 - 1 0 0 1 -3.703498 0.000000 43.077509 - - 2 2 0 0 -22.208693 0.000000 40.419609 - 2 1 1 0 -6.505260 0.000000 48.622366 - 2 1 0 1 -6.348794 0.000000 68.133497 - 2 0 2 0 -39.660105 0.000000 302.767525 - 2 0 1 1 -15.226675 0.000000 143.873811 - 2 0 0 2 -33.034539 0.000000 149.822358 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.137867 1.252055 -0.020067 -0.004757 -0.002548 -0.010622 - 2 F 1.785375 4.570823 3.947265 0.002415 0.008194 0.006404 - 3 H 0.697079 2.282622 1.602970 0.002934 -0.001154 0.004108 - 4 H 0.727617 1.650515 -1.810647 0.000370 0.000214 0.000679 - 5 H -2.166882 1.292724 -0.089178 -0.000511 0.000011 0.000746 - 6 Cl 0.589454 -2.372938 0.468787 -0.000453 -0.004716 -0.001315 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 9 energy= -595.652161 - string: gmax,grms,xrms,xmax= 4.8254310308604650E-002 1.2346666358569579E-002 2.8526500800752494E-003 4.9885278686899459E-002 - string: switching to fixed point, stepsize= 0.10000000000000001 -@zts 5 0.002853 0.049885 -595.7626426 -595.6377064 -595.6466434 -595.6377064 -595.6808437 232.3 - string: Path Energy # 5 - string: 1 -595.76264263441408 - string: 2 -595.75709765295994 - string: 3 -595.73016756710842 - string: 4 -595.68179976897034 - string: 5 -595.64491457009649 - string: 6 -595.63770644273347 - string: 7 -595.64455420060165 - string: 8 -595.65075037103384 - string: 9 -595.65216090606532 - string: 10 -595.64664337884915 - string: iteration # 6 - string: Fixed Point step - string: = 2.7439230630570107E-003 - string: = 2.7439230630570107E-003 - string: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24569376 2.29985544 0.02163212 2.000 - 2 -0.41938770 4.95441029 0.37451204 1.720 - 3 0.80758769 1.78620528 1.67780201 1.300 - 4 0.76888499 1.74180535 -1.68350289 1.300 - 5 -2.07108299 1.34529648 -0.00847314 1.300 - 6 0.58003900 -3.41914893 0.29033133 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 170 ) 170 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 136 ) 136 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.687 angstrom**2 - molecular volume = 55.350 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 232.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 232.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.819D+04 #integrals = 1.684D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7571930632 4.32D-03 1.31D-03 228.0 - 2 -595.7571932063 5.46D-05 2.02D-05 228.1 - 3 -595.7571935640 4.25D-06 1.96D-06 228.2 - 4 -595.7571934262 1.57D-06 4.62D-07 228.2 - 5 -595.7571934856 1.65D-06 6.23D-07 228.3 - 6 -595.7571935263 7.18D-07 3.39D-07 228.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7571935263 - (electrostatic) solvation energy = 595.7571935263 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.757193526330 - One-electron energy = -1003.248309619549 - Two-electron energy = 319.051769885851 - Nuclear repulsion energy = 81.898075209219 - COSMO energy = 6.541270998149 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1097 - 3 -11.2225 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5388 - 9 -0.9467 - 10 -0.9230 - 11 -0.6635 - 12 -0.6538 - 13 -0.6227 - 14 -0.5018 - 15 -0.5011 - 16 -0.3625 - 17 -0.3623 - 18 -0.3589 - 19 0.3032 - 20 0.3415 - 21 0.3644 - 22 0.3889 - 23 0.7441 - 24 0.8692 - 25 0.8728 - 26 0.8829 - 27 0.9598 - 28 0.9635 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.466901D-01 - MO Center= 2.0D-01, -1.1D+00, 1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.486043 6 Cl s 30 0.481459 6 Cl s - 26 -0.402943 6 Cl s 6 0.270449 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.229564D-01 - MO Center= -2.0D-02, 5.4D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.502769 1 C s 34 -0.289221 6 Cl s - 30 -0.274020 6 Cl s 15 -0.248757 2 F s - 26 0.232269 6 Cl s 2 0.184701 1 C s - 1 -0.174218 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.635424D-01 - MO Center= -1.7D-01, 2.0D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.334821 2 F pz 14 0.311450 2 F pz - 5 0.224501 1 C pz 16 0.218738 2 F px - 9 0.208905 1 C pz 12 0.202652 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.538033D-01 - MO Center= -2.1D-01, 2.0D+00, 6.6D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.371346 2 F px 12 0.344580 2 F px - 7 0.221482 1 C px 18 -0.220371 2 F pz - 3 0.212273 1 C px 14 -0.204482 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.226546D-01 - MO Center= -1.7D-01, 2.1D+00, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.459916 2 F py 13 0.387816 2 F py - 4 -0.266712 1 C py 18 0.178390 2 F pz - 14 0.156380 2 F pz - - Vector 14 Occ=2.000000D+00 E=-5.017887D-01 - MO Center= -2.7D-01, 1.6D+00, -5.6D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.384737 2 F px 12 0.321830 2 F px - 3 -0.280920 1 C px 24 0.234560 5 H s - 23 0.212608 5 H s 22 -0.209461 4 H s - 21 -0.189227 4 H s 18 -0.170107 2 F pz - 7 -0.150182 1 C px - - Vector 15 Occ=2.000000D+00 E=-5.010701D-01 - MO Center= -2.8D-02, 1.7D+00, 2.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.384357 2 F pz 14 0.322443 2 F pz - 5 -0.279836 1 C pz 19 -0.234591 3 H s - 20 -0.224435 3 H s 16 0.186170 2 F px - 9 -0.161765 1 C pz 12 0.156043 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.625133D-01 - MO Center= 3.1D-01, -1.8D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580134 6 Cl pz 33 0.548933 6 Cl pz - 29 -0.262777 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623320D-01 - MO Center= 3.0D-01, -1.8D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.581145 6 Cl px 31 0.550261 6 Cl px - 27 -0.263372 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589100D-01 - MO Center= 3.0D-01, -1.8D+00, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575253 6 Cl py 32 0.552482 6 Cl py - 28 -0.263581 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.031626D-01 - MO Center= -3.9D-02, 9.8D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.848217 1 C s 20 -1.180058 3 H s - 22 -0.944736 4 H s 24 -0.940867 5 H s - 8 -0.891892 1 C py 15 0.268254 2 F s - 4 -0.208350 1 C py 7 0.178598 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.414505D-01 - MO Center= -2.1D-01, 1.0D+00, -2.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.046463 1 C s 22 -1.007042 4 H s - 24 -0.913394 5 H s 9 -0.834639 1 C pz - 20 0.803311 3 H s 7 -0.489215 1 C px - 15 -0.394396 2 F s 8 0.333030 1 C py - 17 0.331488 2 F py 5 -0.186046 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.644454D-01 - MO Center= -3.6D-01, 8.3D-01, -3.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.495844 5 H s 22 1.411937 4 H s - 7 -1.187817 1 C px 9 0.637508 1 C pz - 3 -0.286208 1 C px 8 -0.165581 1 C py - 16 0.160194 2 F px 5 0.154846 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.889103D-01 - MO Center= 2.1D-01, 1.1D+00, 5.6D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.514783 3 H s 9 -0.939735 1 C pz - 6 -0.869640 1 C s 8 -0.648278 1 C py - 15 0.548329 2 F s 7 -0.429252 1 C px - 22 -0.426316 4 H s 17 -0.421471 2 F py - 24 -0.362735 5 H s 5 -0.205316 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.441415D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745721 6 Cl s 34 -1.610209 6 Cl s - 26 -0.416688 6 Cl s 6 -0.397519 1 C s - 4 -0.257063 1 C py 32 -0.198545 6 Cl py - 20 0.187863 3 H s 36 0.178213 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.691649D-01 - MO Center= 2.5D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.845119 6 Cl pz 31 0.801681 6 Cl px - 37 0.781421 6 Cl pz 35 -0.741716 6 Cl px - 9 0.359646 1 C pz 7 -0.336598 1 C px - 21 0.247085 4 H s 29 0.245599 6 Cl pz - 27 -0.232941 6 Cl px 32 0.167807 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.728412D-01 - MO Center= 2.8D-01, -1.5D+00, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.866551 6 Cl px 35 -0.802859 6 Cl px - 33 0.798708 6 Cl pz 37 -0.740893 6 Cl pz - 9 -0.341631 1 C pz 7 -0.337999 1 C px - 27 -0.251673 6 Cl px 29 -0.231911 6 Cl pz - 23 -0.198683 5 H s 19 0.179701 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.828680D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.027087 6 Cl py 36 -0.924782 6 Cl py - 4 -0.507248 1 C py 8 0.382569 1 C py - 6 -0.342877 1 C s 28 -0.299998 6 Cl py - 33 0.224888 6 Cl pz 20 0.214699 3 H s - 37 -0.213083 6 Cl pz 19 0.163825 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.598101D-01 - MO Center= -1.6D-01, 1.0D+00, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.194062 1 C pz 7 0.799102 1 C px - 5 -0.636520 1 C pz 19 -0.513037 3 H s - 3 -0.438219 1 C px 23 0.305104 5 H s - 37 -0.303553 6 Cl pz 33 0.301820 6 Cl pz - 21 0.238217 4 H s 31 0.193781 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.635060D-01 - MO Center= -5.7D-02, 9.7D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.100083 1 C px 9 -0.761811 1 C pz - 3 -0.614527 1 C px 21 -0.483287 4 H s - 23 0.442953 5 H s 5 0.423133 1 C pz - 35 -0.330263 6 Cl px 31 0.327001 6 Cl px - 37 0.231478 6 Cl pz 33 -0.229697 6 Cl pz - - - center of mass - -------------- - x = 0.12855055 y = 0.10250462 z = 0.25384547 - - moments of inertia (a.u.) - ------------------ - 952.854324115325 116.521147969598 -0.668508465387 - 116.521147969598 27.132822489816 0.606389876982 - -0.668508465387 0.606389876982 966.255529012867 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.492500 0.000000 4.117401 - 1 0 1 0 2.260547 0.000000 5.136600 - 1 0 0 1 -0.422299 0.000000 8.421860 - - 2 2 0 0 -20.575010 0.000000 13.197503 - 2 1 1 0 2.706814 0.000000 -55.810260 - 2 1 0 1 -0.064955 0.000000 1.495479 - 2 0 2 0 -40.160607 0.000000 459.425730 - 2 0 1 1 0.346619 0.000000 0.175384 - 2 0 0 2 -20.263762 0.000000 8.347383 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245694 2.299855 0.021632 -0.007356 0.009224 -0.012546 - 2 F -0.419388 4.954410 0.374512 0.011683 -0.005094 0.018639 - 3 H 0.807588 1.786205 1.677802 -0.001802 0.015673 0.003483 - 4 H 0.768885 1.741805 -1.683503 0.002486 -0.013257 -0.006976 - 5 H -2.071083 1.345296 -0.008473 -0.004369 -0.013650 -0.002979 - 6 Cl 0.580039 -3.419149 0.290331 -0.000641 0.007103 0.000380 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.36 | - ---------------------------------------- -string: finished bead 2 energy= -595.757194 - string: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24335253 2.21537388 0.01285494 2.000 - 2 -0.12663331 4.98731018 0.87647543 1.720 - 3 0.80786262 1.78652842 1.67812254 1.300 - 4 0.75344166 1.72912778 -1.75079948 1.300 - 5 -2.12079396 1.33817685 -0.05023966 1.300 - 6 0.59876101 -3.17350841 0.35903488 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 169 ) 169 - 2 ( 24, 370 ) 370 - 3 ( 10, 120 ) 120 - 4 ( 10, 149 ) 149 - 5 ( 14, 139 ) 139 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.645 angstrom**2 - molecular volume = 55.287 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 233.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 233.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.895D+04 #integrals = 1.730D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7304408165 5.30D-03 1.76D-03 229.0 - 2 -595.7304429429 7.14D-05 2.54D-05 229.1 - 3 -595.7304432231 5.84D-06 2.14D-06 229.1 - 4 -595.7304433557 2.61D-06 9.18D-07 229.2 - 5 -595.7304433271 1.03D-06 3.10D-07 229.3 - 6 -595.7304433775 4.30D-07 1.68D-07 229.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7304433775 - (electrostatic) solvation energy = 595.7304433775 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.730443377496 - One-electron energy = -1003.947805742203 - Two-electron energy = 319.558836721119 - Nuclear repulsion energy = 82.068040713639 - COSMO energy = 6.590484929949 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.0853 - 3 -11.2299 - 4 -10.3612 - 5 -7.8241 - 6 -7.8240 - 7 -7.8240 - 8 -1.4913 - 9 -0.9507 - 10 -0.9181 - 11 -0.6478 - 12 -0.6227 - 13 -0.5766 - 14 -0.5086 - 15 -0.4959 - 16 -0.3629 - 17 -0.3627 - 18 -0.3570 - 19 0.2746 - 20 0.3068 - 21 0.3581 - 22 0.3810 - 23 0.7424 - 24 0.8666 - 25 0.8734 - 26 0.8983 - 27 0.9633 - 28 0.9685 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.491319D+00 - MO Center= -7.0D-02, 2.5D+00, 4.4D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.782753 2 F s 10 -0.246699 2 F s - 11 0.235341 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.506511D-01 - MO Center= 2.0D-01, -9.3D-01, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.473786 6 Cl s 34 0.475812 6 Cl s - 26 -0.396118 6 Cl s 6 0.287541 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.180713D-01 - MO Center= 6.9D-03, 4.4D-01, 9.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.511216 1 C s 34 -0.307173 6 Cl s - 30 -0.286107 6 Cl s 26 0.243606 6 Cl s - 15 -0.214216 2 F s 2 0.184389 1 C s - 1 -0.174722 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.477868D-01 - MO Center= -9.4D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.250803 1 C pz 17 -0.248057 2 F py - 13 -0.220288 2 F py 18 0.219910 2 F pz - 9 0.204380 1 C pz 14 0.204479 2 F pz - 16 0.172721 2 F px 12 0.159134 2 F px - 19 0.159456 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.226959D-01 - MO Center= -1.3D-01, 1.9D+00, 1.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.340627 2 F px 12 0.312414 2 F px - 7 0.239677 1 C px 3 0.230586 1 C px - 18 -0.208117 2 F pz 14 -0.190857 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.766107D-01 - MO Center= -6.5D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.356100 2 F pz 17 0.336333 2 F py - 14 0.306795 2 F pz 13 0.279658 2 F py - 4 -0.225831 1 C py 8 -0.168349 1 C py - 16 0.160724 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.086408D-01 - MO Center= -1.7D-01, 1.8D+00, 8.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.397375 2 F px 12 0.336652 2 F px - 3 -0.250481 1 C px 18 -0.218002 2 F pz - 24 0.212536 5 H s 22 -0.208981 4 H s - 23 0.188484 5 H s 14 -0.184507 2 F pz - 21 -0.183913 4 H s - - Vector 15 Occ=2.000000D+00 E=-4.958700D-01 - MO Center= 1.5D-02, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.304728 2 F pz 17 0.294972 2 F py - 14 -0.259791 2 F pz 13 0.242782 2 F py - 5 0.241209 1 C pz 19 0.219779 3 H s - 16 -0.205082 2 F px 12 -0.173840 2 F px - 20 0.172793 3 H s 9 0.159142 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.629375D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.537747 6 Cl pz 33 0.508769 6 Cl pz - 29 -0.243561 6 Cl pz 35 0.211775 6 Cl px - 31 0.200431 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.627008D-01 - MO Center= 3.1D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.541893 6 Cl px 31 0.512878 6 Cl px - 27 -0.245490 6 Cl px 37 -0.208018 6 Cl pz - 33 -0.196810 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.570116D-01 - MO Center= 3.1D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572363 6 Cl py 32 0.546612 6 Cl py - 28 -0.260862 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.745702D-01 - MO Center= -6.9D-02, 1.4D+00, 1.5D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.883062 3 H s 8 0.817625 1 C py - 15 -0.436256 2 F s 17 0.386309 2 F py - 9 -0.384142 1 C pz 4 0.341773 1 C py - 7 -0.326413 1 C px 13 0.220018 2 F py - 6 -0.178786 1 C s 18 0.174055 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.067863D-01 - MO Center= -2.3D-01, 7.9D-01, -3.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.144307 1 C s 22 -1.263139 4 H s - 24 -1.208699 5 H s 20 -0.676719 3 H s - 8 -0.405346 1 C py 9 -0.297119 1 C pz - 1 -0.168532 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.580588D-01 - MO Center= -3.7D-01, 8.3D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.457669 5 H s 22 1.399584 4 H s - 7 -1.143350 1 C px 9 0.671671 1 C pz - 3 -0.279561 1 C px 5 0.165258 1 C pz - 8 -0.153591 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.810093D-01 - MO Center= 2.5D-01, 1.0D+00, 6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.803523 3 H s 9 -1.185747 1 C pz - 7 -0.661686 1 C px 24 -0.645080 5 H s - 22 -0.611885 4 H s 6 -0.596203 1 C s - 8 -0.421946 1 C py 15 0.336854 2 F s - 17 -0.293024 2 F py 5 -0.243933 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.424466D-01 - MO Center= 3.0D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742444 6 Cl s 34 -1.598934 6 Cl s - 26 -0.417786 6 Cl s 6 -0.327724 1 C s - 4 -0.248862 1 C py 32 -0.214858 6 Cl py - 36 0.205777 6 Cl py 8 0.181985 1 C py - 20 0.166554 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.665989D-01 - MO Center= 2.6D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.901804 6 Cl px 35 -0.829921 6 Cl px - 33 -0.717939 6 Cl pz 37 0.660751 6 Cl pz - 7 -0.402051 1 C px 9 0.330533 1 C pz - 27 -0.262371 6 Cl px 21 0.247792 4 H s - 29 0.208877 6 Cl pz 23 -0.202895 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.734174D-01 - MO Center= 2.7D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.923400 6 Cl pz 37 -0.856213 6 Cl pz - 31 0.731728 6 Cl px 35 -0.677529 6 Cl px - 9 -0.466062 1 C pz 7 -0.347206 1 C px - 29 -0.268150 6 Cl pz 20 0.237886 3 H s - 27 -0.212545 6 Cl px 19 0.204320 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.982911D-01 - MO Center= 2.1D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.083593 6 Cl py 36 -0.973986 6 Cl py - 4 -0.448884 1 C py 8 0.346224 1 C py - 28 -0.316066 6 Cl py 6 -0.259977 1 C s - 20 0.165849 3 H s 19 0.160689 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.632600D-01 - MO Center= -1.3D-01, 9.3D-01, -1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.094839 1 C pz 7 0.980505 1 C px - 5 -0.569937 1 C pz 3 -0.544202 1 C px - 19 -0.456705 3 H s 23 0.376404 5 H s - 37 -0.287628 6 Cl pz 33 0.280865 6 Cl pz - 35 -0.272491 6 Cl px 31 0.267132 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.684943D-01 - MO Center= -8.9D-02, 8.6D-01, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.924970 1 C pz 7 0.910187 1 C px - 3 -0.527060 1 C px 5 0.520249 1 C pz - 21 -0.510467 4 H s 23 0.382661 5 H s - 35 -0.348966 6 Cl px 31 0.337982 6 Cl px - 37 0.314443 6 Cl pz 33 -0.305752 6 Cl pz - - - center of mass - -------------- - x = 0.21811708 y = 0.22109168 z = 0.42378231 - - moments of inertia (a.u.) - ------------------ - 900.930038753736 88.334541302769 0.861588512540 - 88.334541302769 28.676981755776 -36.983678663075 - 0.861588512540 -36.983678663075 904.318539750436 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.49 1.06 1.33 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.627138 0.000000 7.019632 - 1 0 1 0 1.848263 0.000000 9.082225 - 1 0 0 1 -0.721113 0.000000 13.946085 - - 2 2 0 0 -20.443060 0.000000 12.312481 - 2 1 1 0 2.156650 0.000000 -41.313611 - 2 1 0 1 -0.095781 0.000000 2.780020 - 2 0 2 0 -39.730155 0.000000 432.488583 - 2 0 1 1 -0.559983 0.000000 20.045789 - 2 0 0 2 -20.431594 0.000000 14.990195 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.243353 2.215374 0.012855 -0.017863 -0.026467 -0.030649 - 2 F -0.126633 4.987310 0.876475 0.022876 0.022548 0.044119 - 3 H 0.807863 1.786528 1.678123 -0.000371 0.037166 0.007831 - 4 H 0.753442 1.729128 -1.750799 0.004485 -0.023064 -0.015687 - 5 H -2.120794 1.338177 -0.050240 -0.008073 -0.023301 -0.006613 - 6 Cl 0.598761 -3.173508 0.359035 -0.001055 0.013118 0.000999 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 3 energy= -595.730443 - string: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21665893 1.97519804 -0.00662977 2.000 - 2 0.11169561 5.08409095 1.30403302 1.720 - 3 0.80550741 1.88130504 1.69794622 1.300 - 4 0.76939083 1.70224256 -1.78735885 1.300 - 5 -2.15952969 1.30784213 -0.05799587 1.300 - 6 0.58435335 -3.05064604 0.35031441 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 172 ) 172 - 2 ( 24, 388 ) 388 - 3 ( 8, 108 ) 108 - 4 ( 9, 148 ) 148 - 5 ( 14, 142 ) 142 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 102 - molecular surface = 89.604 angstrom**2 - molecular volume = 55.223 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 234.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 234.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.920D+04 #integrals = 1.742D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6820802295 5.15D-03 1.40D-03 229.9 - 2 -595.6820817739 8.84D-05 3.61D-05 230.0 - 3 -595.6820818743 1.12D-05 4.82D-06 230.1 - 4 -595.6820819979 8.54D-07 3.19D-07 230.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6820819979 - (electrostatic) solvation energy = 595.6820819979 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.682081997886 - One-electron energy = -1001.727262831648 - Two-electron energy = 318.682011995389 - Nuclear repulsion energy = 80.788599751618 - COSMO energy = 6.574569086755 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9784 - 2 -26.0176 - 3 -11.2458 - 4 -10.3675 - 5 -7.8304 - 6 -7.8301 - 7 -7.8301 - 8 -1.4087 - 9 -0.9627 - 10 -0.9205 - 11 -0.6343 - 12 -0.6024 - 13 -0.4997 - 14 -0.4954 - 15 -0.4662 - 16 -0.3678 - 17 -0.3675 - 18 -0.3565 - 19 0.1888 - 20 0.2989 - 21 0.3516 - 22 0.3665 - 23 0.7412 - 24 0.8566 - 25 0.8612 - 26 0.9178 - 27 0.9576 - 28 0.9594 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.408728D+00 - MO Center= 5.6D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.799436 2 F s 10 -0.250187 2 F s - 11 0.237720 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.627249D-01 - MO Center= 1.6D-01, -7.0D-01, 1.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.448144 6 Cl s 34 0.440116 6 Cl s - 26 -0.372429 6 Cl s 6 0.336502 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.205257D-01 - MO Center= 4.3D-02, 1.1D-01, 7.7D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.494408 1 C s 34 -0.355788 6 Cl s - 30 -0.326536 6 Cl s 26 0.278986 6 Cl s - 2 0.184714 1 C s 1 -0.170338 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.342823D-01 - MO Center= -1.5D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.315709 1 C pz 9 0.235955 1 C pz - 19 0.223377 3 H s 17 -0.208552 2 F py - 13 -0.185207 2 F py 3 0.179712 1 C px - 20 0.154587 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.023760D-01 - MO Center= -1.9D-01, 1.1D+00, -1.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.322705 1 C px 7 0.266904 1 C px - 21 0.210761 4 H s 23 -0.210934 5 H s - 5 -0.189637 1 C pz 9 -0.157089 1 C pz - 16 0.153472 2 F px 22 0.152589 4 H s - 24 -0.153340 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.997173D-01 - MO Center= 4.5D-02, 2.4D+00, 6.0D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.501603 2 F pz 14 0.426559 2 F pz - 16 0.267832 2 F px 12 0.228064 2 F px - 8 -0.154094 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.953955D-01 - MO Center= 1.9D-02, 2.5D+00, 5.7D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.514164 2 F px 12 0.437426 2 F px - 18 -0.282677 2 F pz 14 -0.240377 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.662130D-01 - MO Center= 7.2D-02, 1.8D+00, 5.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482632 2 F py 13 0.400732 2 F py - 8 -0.183509 1 C py 5 0.154633 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.678200D-01 - MO Center= 3.1D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.515279 6 Cl pz 33 0.490782 6 Cl pz - 35 0.263986 6 Cl px 31 0.251253 6 Cl px - 29 -0.234599 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.674793D-01 - MO Center= 3.1D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.515898 6 Cl px 31 0.491770 6 Cl px - 37 -0.260320 6 Cl pz 33 -0.248176 6 Cl pz - 27 -0.235002 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.565098D-01 - MO Center= 2.9D-01, -1.2D+00, 2.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.561652 6 Cl py 32 0.527300 6 Cl py - 28 -0.252068 6 Cl py 17 -0.188769 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.887601D-01 - MO Center= -1.0D-01, 1.3D+00, 9.0D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.692294 1 C py 4 0.414078 1 C py - 17 0.353357 2 F py 15 -0.288654 2 F s - 13 0.226052 2 F py 20 0.213960 3 H s - 18 0.199272 2 F pz 6 0.165401 1 C s - 7 -0.157363 1 C px 36 0.153854 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 2.988721D-01 - MO Center= -2.3D-01, 8.0D-01, -2.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.150286 1 C s 24 -1.199897 5 H s - 22 -1.190738 4 H s 20 -0.791763 3 H s - 8 -0.362313 1 C py 9 -0.206881 1 C pz - 1 -0.161477 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.515583D-01 - MO Center= -3.5D-01, 8.0D-01, -4.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.480423 4 H s 24 -1.470161 5 H s - 7 -1.181250 1 C px 9 0.699718 1 C pz - 3 -0.270654 1 C px 5 0.160351 1 C pz - 8 -0.153684 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.665337D-01 - MO Center= 3.0D-01, 9.6D-01, 6.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.017707 3 H s 9 -1.307371 1 C pz - 7 -0.744630 1 C px 22 -0.716183 4 H s - 24 -0.718021 5 H s 6 -0.456270 1 C s - 5 -0.239328 1 C pz 8 -0.217970 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.412257D-01 - MO Center= 3.2D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.749904 6 Cl s 34 -1.602273 6 Cl s - 26 -0.419916 6 Cl s 6 -0.268566 1 C s - 32 -0.255812 6 Cl py 36 0.248032 6 Cl py - 4 -0.200847 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.565778D-01 - MO Center= 2.3D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.835175 6 Cl px 35 -0.759285 6 Cl px - 33 -0.726475 6 Cl pz 37 0.660900 6 Cl pz - 7 -0.470722 1 C px 9 0.433320 1 C pz - 21 0.285289 4 H s 27 -0.243604 6 Cl px - 23 -0.223185 5 H s 29 0.211878 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.611511D-01 - MO Center= 2.2D-01, -1.1D+00, 9.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.855212 6 Cl pz 37 -0.782658 6 Cl pz - 31 0.722909 6 Cl px 35 -0.661709 6 Cl px - 9 -0.564458 1 C pz 7 -0.454967 1 C px - 20 0.262862 3 H s 19 0.256380 3 H s - 29 -0.249070 6 Cl pz 27 -0.210534 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.177916D-01 - MO Center= 2.4D-01, -1.2D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.139966 6 Cl py 36 -1.064681 6 Cl py - 28 -0.329410 6 Cl py 4 -0.262340 1 C py - 6 -0.213571 1 C s 21 0.204777 4 H s - 23 0.202475 5 H s 19 0.197330 3 H s - 30 0.186033 6 Cl s 31 -0.181389 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.575521D-01 - MO Center= 7.2D-02, 6.1D-01, 2.2D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.322401 1 C px 3 -0.732952 1 C px - 35 -0.565027 6 Cl px 31 0.541235 6 Cl px - 23 0.511989 5 H s 21 -0.256163 4 H s - 19 -0.187197 3 H s 27 -0.152171 6 Cl px - 24 0.151401 5 H s - - Vector 28 Occ=0.000000D+00 E= 9.593835D-01 - MO Center= -2.1D-01, 5.9D-01, -5.0D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.409243 1 C pz 5 -0.741422 1 C pz - 37 -0.553221 6 Cl pz 33 0.529642 6 Cl pz - 21 0.446738 4 H s 19 -0.356767 3 H s - 20 -0.197742 3 H s 4 0.192390 1 C py - 22 0.176799 4 H s - - - center of mass - -------------- - x = 0.28072019 y = 0.26879050 z = 0.53335450 - - moments of inertia (a.u.) - ------------------ - 889.651158143962 61.889014179390 0.268001453773 - 61.889014179390 36.356694648901 -78.614210867680 - 0.268001453773 -78.614210867680 879.804323052903 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.33 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.48 0.22 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.75 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.722804 0.000000 9.054682 - 1 0 1 0 1.159136 0.000000 10.638414 - 1 0 0 1 -1.038538 0.000000 17.504455 - - 2 2 0 0 -20.114553 0.000000 12.103273 - 2 1 1 0 1.525269 0.000000 -27.761198 - 2 1 0 1 -0.207912 0.000000 4.917312 - 2 0 2 0 -41.967232 0.000000 422.397162 - 2 0 1 1 -2.261024 0.000000 41.498169 - 2 0 0 2 -20.658118 0.000000 23.472062 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.216659 1.975198 -0.006630 -0.012564 -0.046973 -0.033599 - 2 F 0.111696 5.084091 1.304033 0.023541 0.030887 0.048201 - 3 H 0.805507 1.881305 1.697946 -0.003660 0.039965 0.002579 - 4 H 0.769391 1.702243 -1.787359 0.001755 -0.018671 -0.011924 - 5 H -2.159530 1.307842 -0.057996 -0.008161 -0.019710 -0.006960 - 6 Cl 0.584353 -3.050646 0.350314 -0.000911 0.014503 0.001702 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 4 energy= -595.682082 - string: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18995445 1.69763539 -0.02743988 2.000 - 2 0.32773445 5.16866710 1.69602456 1.720 - 3 0.78565362 2.03144532 1.69958723 1.300 - 4 0.78066561 1.68920974 -1.80425082 1.300 - 5 -2.17720417 1.29343667 -0.05853647 1.300 - 6 0.56594446 -2.92586457 0.33899458 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 158 ) 158 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 159 ) 159 - 5 ( 14, 143 ) 143 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.338 angstrom**2 - molecular volume = 54.918 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 235.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 235.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.755D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6451079312 5.59D-03 1.72D-03 230.7 - 2 -595.6451113666 1.21D-04 6.30D-05 230.8 - 3 -595.6451111900 2.18D-05 9.42D-06 230.9 - 4 -595.6451113551 2.89D-06 1.45D-06 231.0 - 5 -595.6451113683 3.89D-07 1.71D-07 231.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6451113683 - (electrostatic) solvation energy = 595.6451113683 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645111368274 - One-electron energy = -1001.085140685357 - Two-electron energy = 318.538216207696 - Nuclear repulsion energy = 80.399930793752 - COSMO energy = 6.501882315634 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9991 - 2 -25.9206 - 3 -11.2560 - 4 -10.3883 - 5 -7.8514 - 6 -7.8505 - 7 -7.8505 - 8 -1.3282 - 9 -0.9864 - 10 -0.9245 - 11 -0.6310 - 12 -0.6174 - 13 -0.4321 - 14 -0.4306 - 15 -0.4218 - 16 -0.3824 - 17 -0.3821 - 18 -0.3515 - 19 0.1370 - 20 0.2948 - 21 0.3487 - 22 0.3781 - 23 0.7399 - 24 0.8382 - 25 0.8399 - 26 0.9225 - 27 0.9518 - 28 0.9624 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.328192D+00 - MO Center= 1.7D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812865 2 F s 10 -0.251466 2 F s - 11 0.233980 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.863993D-01 - MO Center= 1.6D-01, -7.2D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.458635 6 Cl s 34 0.432765 6 Cl s - 26 -0.376958 6 Cl s 6 0.335652 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.245196D-01 - MO Center= 2.5D-02, 9.7D-02, 3.7D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.506484 1 C s 34 -0.356964 6 Cl s - 30 -0.320469 6 Cl s 26 0.274443 6 Cl s - 2 0.195323 1 C s 1 -0.175534 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.310258D-01 - MO Center= 2.8D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.346132 1 C pz 9 0.263490 1 C pz - 19 0.245494 3 H s 3 0.187878 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.174242D-01 - MO Center= -2.2D-01, 8.5D-01, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.351871 1 C px 7 0.261302 1 C px - 23 -0.232518 5 H s 21 0.227668 4 H s - 5 -0.198728 1 C pz 24 -0.165711 5 H s - 22 0.161717 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.320787D-01 - MO Center= 1.7D-01, 1.3D+00, 5.9D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.385874 2 F pz 14 0.319283 2 F pz - 32 0.282914 6 Cl py 36 0.250886 6 Cl py - 8 -0.223836 1 C py 16 0.216539 2 F px - 12 0.179297 2 F px 17 0.151895 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.306167D-01 - MO Center= 1.7D-01, 2.7D+00, 8.8D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.532397 2 F px 12 0.438644 2 F px - 18 -0.324900 2 F pz 14 -0.267645 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.217817D-01 - MO Center= 1.7D-01, 1.9D+00, 7.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.405924 2 F py 13 0.335408 2 F py - 18 -0.290992 2 F pz 14 -0.240584 2 F pz - 16 -0.235727 2 F px 32 0.203489 6 Cl py - 36 0.204483 6 Cl py 12 -0.194872 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.823770D-01 - MO Center= 3.0D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.539316 6 Cl pz 33 0.527362 6 Cl pz - 29 -0.250613 6 Cl pz 35 0.184530 6 Cl px - 31 0.179838 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.821099D-01 - MO Center= 3.0D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.540069 6 Cl px 31 0.528823 6 Cl px - 27 -0.251212 6 Cl px 37 -0.183241 6 Cl pz - 33 -0.179612 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.514503D-01 - MO Center= 2.4D-01, 3.3D-01, 4.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.456939 6 Cl py 32 0.411310 6 Cl py - 17 -0.383693 2 F py 13 -0.305955 2 F py - 28 -0.197049 6 Cl py 18 -0.167939 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.369825D-01 - MO Center= -5.7D-02, 9.3D-01, 7.5D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.712960 1 C py 4 0.440598 1 C py - 36 0.278209 6 Cl py 17 0.234600 2 F py - 32 0.182034 6 Cl py 18 0.169108 2 F pz - 15 -0.160411 2 F s 13 0.156812 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.947959D-01 - MO Center= -2.9D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.133896 1 C s 24 -1.264074 5 H s - 22 -1.245285 4 H s 20 -0.594353 3 H s - 9 -0.323492 1 C pz 7 -0.186289 1 C px - 1 -0.160445 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.486990D-01 - MO Center= -3.5D-01, 7.9D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.548652 4 H s 24 -1.520741 5 H s - 7 -1.228104 1 C px 9 0.736524 1 C pz - 3 -0.263222 1 C px 8 -0.161907 1 C py - 5 0.157435 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.781022D-01 - MO Center= 3.5D-01, 1.0D+00, 7.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.105512 3 H s 9 -1.284054 1 C pz - 7 -0.730626 1 C px 24 -0.642197 5 H s - 22 -0.632874 4 H s 6 -0.569227 1 C s - 8 -0.243885 1 C py 5 -0.222760 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.398693D-01 - MO Center= 3.4D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743976 6 Cl s 34 -1.612530 6 Cl s - 26 -0.414391 6 Cl s 32 -0.333603 6 Cl py - 36 0.300351 6 Cl py 6 -0.210726 1 C s - 4 -0.157768 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.382362D-01 - MO Center= 1.6D-01, -9.9D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.082953 6 Cl pz 37 -0.970229 6 Cl pz - 9 -0.707651 1 C pz 29 -0.316482 6 Cl pz - 5 0.313161 1 C pz 21 -0.282877 4 H s - 19 0.229885 3 H s 22 -0.183794 4 H s - 20 0.153853 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.398507D-01 - MO Center= 2.6D-01, -9.7D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.067483 6 Cl px 35 -0.957769 6 Cl px - 7 -0.682774 1 C px 27 -0.311837 6 Cl px - 3 0.306771 1 C px 23 -0.303245 5 H s - 24 -0.197386 5 H s 32 0.187622 6 Cl py - 36 -0.169565 6 Cl py 19 0.163370 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.224602D-01 - MO Center= 1.6D-01, -9.2D-01, 6.8D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.169299 6 Cl py 32 1.117601 6 Cl py - 34 -0.471494 6 Cl s 30 0.429271 6 Cl s - 21 0.321294 4 H s 8 -0.316525 1 C py - 28 -0.316733 6 Cl py 9 0.309504 1 C pz - 23 0.307204 5 H s 7 0.191859 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.517771D-01 - MO Center= 8.8D-02, 3.6D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.228004 1 C px 3 -0.637799 1 C px - 35 -0.607170 6 Cl px 9 -0.569134 1 C pz - 31 0.552447 6 Cl px 23 0.439431 5 H s - 21 -0.389467 4 H s 5 0.292596 1 C pz - 37 0.291413 6 Cl pz 33 -0.265864 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.623683D-01 - MO Center= -1.0D-01, 2.3D-01, -9.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.259730 1 C pz 5 -0.658858 1 C pz - 7 0.589523 1 C px 37 -0.588812 6 Cl pz - 33 0.535024 6 Cl pz 19 -0.414979 3 H s - 3 -0.340619 1 C px 35 -0.294774 6 Cl px - 31 0.274628 6 Cl px 21 0.248409 4 H s - - - center of mass - -------------- - x = 0.33514271 y = 0.30884206 z = 0.63171170 - - moments of inertia (a.u.) - ------------------ - 880.966171009030 36.632994012493 -2.779941478981 - 36.632994012493 49.278885792929 -118.172279510262 - -2.779941478981 -118.172279510262 855.564100836320 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.46 0.21 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.838457 0.000000 10.820054 - 1 0 1 0 -0.021586 0.000000 11.978210 - 1 0 0 1 -1.495056 0.000000 20.699290 - - 2 2 0 0 -19.818971 0.000000 12.595077 - 2 1 1 0 0.365927 0.000000 -14.740550 - 2 1 0 1 -0.527679 0.000000 8.349587 - 2 0 2 0 -44.991281 0.000000 411.912669 - 2 0 1 1 -5.037615 0.000000 62.083839 - 2 0 0 2 -21.475689 0.000000 33.993950 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.189954 1.697635 -0.027440 -0.013237 -0.013749 -0.028783 - 2 F 0.327734 5.168667 1.696025 0.012755 0.010679 0.024858 - 3 H 0.785654 2.031445 1.699587 0.001811 0.020122 0.007539 - 4 H 0.780666 1.689210 -1.804251 0.000183 -0.010794 -0.003487 - 5 H -2.177204 1.293437 -0.058536 -0.002189 -0.011733 -0.003091 - 6 Cl 0.565944 -2.925865 0.338995 0.000676 0.005474 0.002965 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 5 energy= -595.645111 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.16025643 1.46353088 -0.03460701 2.000 - 2 0.59974049 5.16011265 2.13853339 1.720 - 3 0.76379094 2.16632039 1.68466403 1.300 - 4 0.78082176 1.67975730 -1.80832843 1.300 - 5 -2.17789037 1.29293572 -0.05877140 1.300 - 6 0.54144245 -2.77317493 0.32333647 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 161 ) 161 - 2 ( 26, 436 ) 436 - 3 ( 5, 63 ) 63 - 4 ( 11, 158 ) 158 - 5 ( 16, 152 ) 152 - 6 ( 28, 477 ) 477 - number of -cosmo- surface points = 105 - molecular surface = 89.709 angstrom**2 - molecular volume = 55.210 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 236.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 236.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.767D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6378716575 5.90D-03 1.71D-03 231.6 - 2 -595.6378757959 1.42D-04 8.98D-05 231.7 - 3 -595.6378762731 2.20D-05 1.30D-05 231.8 - 4 -595.6378762519 2.02D-06 1.04D-06 231.9 - 5 -595.6378763312 6.27D-07 2.38D-07 231.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6378763312 - (electrostatic) solvation energy = 595.6378763312 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.637876331178 - One-electron energy = -1002.545624795693 - Two-electron energy = 319.290195626153 - Nuclear repulsion energy = 81.163833201249 - COSMO energy = 6.453719637113 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0307 - 2 -25.8567 - 3 -11.2424 - 4 -10.4204 - 5 -7.8837 - 6 -7.8821 - 7 -7.8820 - 8 -1.2799 - 9 -1.0170 - 10 -0.9182 - 11 -0.6143 - 12 -0.6100 - 13 -0.4350 - 14 -0.4056 - 15 -0.4040 - 16 -0.3839 - 17 -0.3776 - 18 -0.3392 - 19 0.1309 - 20 0.2986 - 21 0.3492 - 22 0.4123 - 23 0.7360 - 24 0.8217 - 25 0.8243 - 26 0.9050 - 27 0.9561 - 28 0.9749 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279894D+00 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818814 2 F s 10 -0.251794 2 F s - 11 0.230658 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.016956D+00 - MO Center= 1.8D-01, -8.9D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496267 6 Cl s 34 0.448493 6 Cl s - 26 -0.403268 6 Cl s 6 0.295396 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.181655D-01 - MO Center= -2.1D-02, 2.7D-01, -1.0D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.553687 1 C s 34 -0.319601 6 Cl s - 30 -0.277152 6 Cl s 26 0.236908 6 Cl s - 2 0.201594 1 C s 1 -0.186642 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.143211D-01 - MO Center= -1.7D-01, 7.6D-01, -2.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.325004 1 C px 7 0.240709 1 C px - 21 0.240220 4 H s 5 -0.234839 1 C pz - 23 -0.217201 5 H s 9 -0.177415 1 C pz - 22 0.172889 4 H s 24 -0.158895 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.099562D-01 - MO Center= 1.7D-02, 1.0D+00, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316551 1 C pz 9 0.259973 1 C pz - 19 0.238829 3 H s 3 0.221549 1 C px - 7 0.180050 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.350169D-01 - MO Center= 2.2D-01, -4.8D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458516 6 Cl py 36 0.421288 6 Cl py - 28 -0.218168 6 Cl py 8 -0.199669 1 C py - 17 0.170484 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.055559D-01 - MO Center= 2.9D-01, -1.3D+00, 2.1D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500298 6 Cl pz 37 0.489415 6 Cl pz - 31 0.258740 6 Cl px 35 0.253037 6 Cl px - 29 -0.235574 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.040130D-01 - MO Center= 2.8D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504513 6 Cl px 35 0.493947 6 Cl px - 33 -0.262965 6 Cl pz 37 -0.257556 6 Cl pz - 27 -0.237435 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.838779D-01 - MO Center= 3.1D-01, 2.7D+00, 1.1D+00, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.546441 2 F px 12 0.439599 2 F px - 18 -0.317723 2 F pz 14 -0.255681 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.775996D-01 - MO Center= 3.1D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.475667 2 F pz 14 0.381248 2 F pz - 16 0.307901 2 F px 12 0.247955 2 F px - 17 -0.229220 2 F py 20 0.214610 3 H s - 13 -0.192369 2 F py 6 -0.164684 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.392033D-01 - MO Center= 2.9D-01, 1.8D+00, 8.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.506835 2 F py 13 0.404906 2 F py - 36 -0.280055 6 Cl py 32 -0.238676 6 Cl py - 6 0.219545 1 C s 18 0.217253 2 F pz - 14 0.171212 2 F pz 9 0.170340 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.308607D-01 - MO Center= -1.2D-02, 4.5D-01, 4.3D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771168 1 C py 36 0.442117 6 Cl py - 4 0.423076 1 C py 6 -0.270896 1 C s - 32 0.245905 6 Cl py 34 0.174713 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.985890D-01 - MO Center= -3.5D-01, 7.9D-01, -4.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.084586 1 C s 24 -1.334653 5 H s - 22 -1.292129 4 H s 9 -0.452397 1 C pz - 20 -0.407104 3 H s 7 -0.304068 1 C px - 1 -0.154091 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.492377D-01 - MO Center= -3.4D-01, 7.9D-01, -5.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.572599 4 H s 24 -1.523393 5 H s - 7 -1.248406 1 C px 9 0.752164 1 C pz - 3 -0.255766 1 C px 8 -0.166080 1 C py - 5 0.153918 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.122574D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.128132 3 H s 9 -1.199933 1 C pz - 6 -0.746987 1 C s 7 -0.659569 1 C px - 22 -0.489096 4 H s 24 -0.486078 5 H s - 8 -0.364070 1 C py 15 -0.285278 2 F s - 17 0.262258 2 F py 5 -0.209533 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.360047D-01 - MO Center= 3.4D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.723999 6 Cl s 34 -1.629930 6 Cl s - 32 -0.420421 6 Cl py 26 -0.402038 6 Cl s - 36 0.340204 6 Cl py 6 -0.167363 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.217389D-01 - MO Center= 2.0D-01, -1.1D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.064675 6 Cl pz 37 -0.953743 6 Cl pz - 9 -0.504147 1 C pz 29 -0.310344 6 Cl pz - 31 0.301180 6 Cl px 5 0.274062 1 C pz - 35 -0.269446 6 Cl px 19 0.255783 3 H s - 21 -0.194310 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.243377D-01 - MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.052930 6 Cl px 35 -0.943947 6 Cl px - 7 -0.525944 1 C px 33 -0.311527 6 Cl pz - 27 -0.306781 6 Cl px 37 0.279194 6 Cl pz - 3 0.263989 1 C px 23 -0.265091 5 H s - 21 0.208853 4 H s 9 0.173305 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.050005D-01 - MO Center= 1.2D-01, -6.8D-01, 5.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.288105 6 Cl py 32 -1.052716 6 Cl py - 34 0.814270 6 Cl s 8 0.665579 1 C py - 30 -0.643733 6 Cl s 9 -0.324721 1 C pz - 21 -0.310051 4 H s 23 -0.297545 5 H s - 28 0.292827 6 Cl py 7 -0.242166 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.560946D-01 - MO Center= 8.7D-02, 3.3D-01, 1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.266871 1 C px 9 -0.669893 1 C pz - 3 -0.637921 1 C px 35 -0.595411 6 Cl px - 31 0.488505 6 Cl px 23 0.449280 5 H s - 21 -0.417125 4 H s 5 0.332737 1 C pz - 37 0.322138 6 Cl pz 33 -0.265560 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.748805D-01 - MO Center= -9.4D-02, 1.7D-01, -1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.246378 1 C pz 5 -0.679822 1 C pz - 7 0.634782 1 C px 37 -0.598065 6 Cl pz - 33 0.486178 6 Cl pz 19 -0.415886 3 H s - 3 -0.377472 1 C px 35 -0.341452 6 Cl px - 31 0.280187 6 Cl px 21 0.257719 4 H s - - - center of mass - -------------- - x = 0.40246597 y = 0.34498467 z = 0.74410393 - - moments of inertia (a.u.) - ------------------ - 860.060074109268 5.953310958131 -9.896832124546 - 5.953310958131 70.716840149163 -160.515433172789 - -9.896832124546 -160.515433172789 813.744909722620 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.966835 0.000000 13.007370 - 1 0 1 0 -1.247984 0.000000 13.217239 - 1 0 0 1 -1.960054 0.000000 24.353443 - - 2 2 0 0 -19.866963 0.000000 14.311275 - 2 1 1 0 -1.361769 0.000000 1.069901 - 2 1 0 1 -1.188522 0.000000 14.555266 - 2 0 2 0 -45.577800 0.000000 392.417096 - 2 0 1 1 -8.088364 0.000000 84.304384 - 2 0 0 2 -23.109100 0.000000 49.056000 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.160256 1.463531 -0.034607 -0.013861 0.015925 -0.025348 - 2 F 0.599740 5.160113 2.138533 0.001735 0.001443 0.003599 - 3 H 0.763791 2.166320 1.684664 0.009768 0.000615 0.016037 - 4 H 0.780822 1.679757 -1.808328 0.001108 -0.003687 0.001049 - 5 H -2.177890 1.292936 -0.058771 -0.001327 -0.005173 0.000997 - 6 Cl 0.541442 -2.773175 0.323336 0.002577 -0.009124 0.003667 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.39 | - ---------------------------------------- - | WALL | 0.07 | 0.40 | - ---------------------------------------- -string: finished bead 6 energy= -595.637876 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14833092 1.32024882 -0.03192049 2.000 - 2 0.93805805 5.06068739 2.66691193 1.720 - 3 0.73605602 2.25802048 1.65659667 1.300 - 4 0.76329097 1.66592207 -1.80535256 1.300 - 5 -2.17708278 1.29212770 -0.06031147 1.300 - 6 0.52601767 -2.61739731 0.33653448 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 171 ) 171 - 2 ( 28, 449 ) 449 - 3 ( 4, 35 ) 35 - 4 ( 11, 164 ) 164 - 5 ( 16, 161 ) 161 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 108 - molecular surface = 89.993 angstrom**2 - molecular volume = 55.416 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 237.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 237.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.893D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6447019773 4.96D-03 1.44D-03 232.6 - 2 -595.6447052693 1.39D-04 8.94D-05 232.6 - 3 -595.6447050176 2.38D-05 1.43D-05 232.7 - 4 -595.6447051864 1.64D-06 1.28D-06 232.8 - 5 -595.6447052774 7.88D-07 3.38D-07 232.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6447052774 - (electrostatic) solvation energy = 595.6447052774 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644705277362 - One-electron energy = -1004.419494568598 - Two-electron energy = 320.155130520914 - Nuclear repulsion energy = 82.164861617399 - COSMO energy = 6.454797152924 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0545 - 2 -25.8368 - 3 -11.2225 - 4 -10.4452 - 5 -7.9087 - 6 -7.9063 - 7 -7.9063 - 8 -1.2637 - 9 -1.0450 - 10 -0.9075 - 11 -0.6027 - 12 -0.5900 - 13 -0.4553 - 14 -0.4216 - 15 -0.4195 - 16 -0.3689 - 17 -0.3664 - 18 -0.3339 - 19 0.1454 - 20 0.3058 - 21 0.3511 - 22 0.4534 - 23 0.7331 - 24 0.8146 - 25 0.8168 - 26 0.8837 - 27 0.9610 - 28 0.9840 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.263682D+00 - MO Center= 4.9D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819803 2 F s 10 -0.252031 2 F s - 11 0.230084 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.044964D+00 - MO Center= 1.9D-01, -9.0D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.511859 6 Cl s 34 0.443365 6 Cl s - 26 -0.412126 6 Cl s 6 0.284629 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.074737D-01 - MO Center= -3.9D-02, 3.2D-01, -2.6D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.582378 1 C s 34 -0.309851 6 Cl s - 30 -0.263540 6 Cl s 26 0.222970 6 Cl s - 2 0.194069 1 C s 1 -0.189187 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.026700D-01 - MO Center= -1.8D-01, 6.7D-01, -2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.329536 1 C px 7 0.253897 1 C px - 21 0.227907 4 H s 23 -0.221162 5 H s - 5 -0.207794 1 C pz 22 0.171086 4 H s - 24 -0.167094 5 H s 9 -0.161245 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.900199D-01 - MO Center= 6.7D-02, 9.3D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317711 1 C pz 9 0.277633 1 C pz - 19 0.230327 3 H s 3 0.190148 1 C px - 7 0.165290 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.552565D-01 - MO Center= 2.1D-01, -7.1D-01, 2.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481692 6 Cl py 36 0.417865 6 Cl py - 28 -0.228484 6 Cl py 8 -0.206399 1 C py - 4 -0.176106 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.215584D-01 - MO Center= 2.8D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.506346 6 Cl pz 37 0.478418 6 Cl pz - 31 0.265167 6 Cl px 35 0.250486 6 Cl px - 29 -0.236581 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.194903D-01 - MO Center= 2.6D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.510694 6 Cl px 35 0.483202 6 Cl px - 33 -0.270042 6 Cl pz 37 -0.255537 6 Cl pz - 27 -0.238459 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.689428D-01 - MO Center= 4.9D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.568180 2 F px 12 0.453752 2 F px - 18 -0.291717 2 F pz 14 -0.233465 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.663909D-01 - MO Center= 4.9D-01, 2.6D+00, 1.4D+00, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.505352 2 F pz 14 0.400104 2 F pz - 16 0.286182 2 F px 17 -0.252825 2 F py - 12 0.227472 2 F px 13 -0.210147 2 F py - 20 0.155652 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.338980D-01 - MO Center= 4.2D-01, 2.1D+00, 1.2D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508335 2 F py 13 0.410897 2 F py - 6 0.294690 1 C s 18 0.238682 2 F pz - 9 0.230586 1 C pz 20 -0.202633 3 H s - 14 0.191859 2 F pz 36 -0.176378 6 Cl py - 5 0.154720 1 C pz 32 -0.150013 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.454317D-01 - MO Center= 1.9D-02, 1.5D-01, 3.9D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.828161 1 C py 36 0.592877 6 Cl py - 6 -0.488498 1 C s 4 0.387417 1 C py - 34 0.293737 6 Cl s 32 0.282576 6 Cl py - 30 0.153435 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.058248D-01 - MO Center= -3.7D-01, 7.8D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.027813 1 C s 24 -1.364176 5 H s - 22 -1.331573 4 H s 9 -0.550269 1 C pz - 7 -0.372483 1 C px 20 -0.281222 3 H s - 8 0.197462 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.510720D-01 - MO Center= -3.5D-01, 7.8D-01, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.560672 4 H s 24 -1.517809 5 H s - 7 -1.251583 1 C px 9 0.758058 1 C pz - 3 -0.249056 1 C px 8 -0.164388 1 C py - 5 0.150683 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.533580D-01 - MO Center= 3.9D-01, 1.1D+00, 8.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.132559 3 H s 9 -1.123335 1 C pz - 6 -0.871940 1 C s 7 -0.605317 1 C px - 8 -0.485798 1 C py 15 -0.369123 2 F s - 22 -0.360641 4 H s 24 -0.362052 5 H s - 17 0.333152 2 F py 5 -0.202429 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.331166D-01 - MO Center= 3.4D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.706871 6 Cl s 34 -1.659039 6 Cl s - 32 -0.475678 6 Cl py 26 -0.390491 6 Cl s - 36 0.343053 6 Cl py 8 -0.169766 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.145696D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.073695 6 Cl pz 37 -0.975817 6 Cl pz - 31 0.363441 6 Cl px 35 -0.328772 6 Cl px - 9 -0.325674 1 C pz 29 -0.311360 6 Cl pz - 19 0.234105 3 H s 5 0.223997 1 C pz - 36 -0.190322 6 Cl py 32 0.182364 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.167856D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.064359 6 Cl px 35 -0.965435 6 Cl px - 33 -0.381831 6 Cl pz 7 -0.377776 1 C px - 37 0.346100 6 Cl pz 27 -0.308634 6 Cl px - 23 -0.231831 5 H s 3 0.214931 1 C px - 21 0.195742 4 H s 32 0.162799 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.836875D-01 - MO Center= 1.3D-01, -6.6D-01, 7.8D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.411865 6 Cl py 34 1.094018 6 Cl s - 32 -1.018689 6 Cl py 8 0.879585 1 C py - 30 -0.783362 6 Cl s 4 -0.310693 1 C py - 28 0.281480 6 Cl py 35 -0.248409 6 Cl px - 21 -0.245919 4 H s 23 -0.240783 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.610309D-01 - MO Center= 6.9D-02, 3.6D-01, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272231 1 C px 9 -0.735923 1 C pz - 3 -0.641620 1 C px 35 -0.565596 6 Cl px - 23 0.461282 5 H s 21 -0.450193 4 H s - 31 0.410994 6 Cl px 5 0.369091 1 C pz - 37 0.334354 6 Cl pz 33 -0.244556 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.839812D-01 - MO Center= -1.2D-01, 2.6D-01, -1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.246962 1 C pz 5 -0.701412 1 C pz - 7 0.697171 1 C px 37 -0.568231 6 Cl pz - 3 -0.416470 1 C px 33 0.407647 6 Cl pz - 19 -0.393864 3 H s 35 -0.340740 6 Cl px - 21 0.299917 4 H s 23 0.289777 5 H s - - - center of mass - -------------- - x = 0.48923714 y = 0.37276694 z = 0.89637461 - - moments of inertia (a.u.) - ------------------ - 836.789695014114 -27.234086554632 -23.493006753021 - -27.234086554632 105.772545230774 -202.710086870127 - -23.493006753021 -202.710086870127 763.125640728538 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.46 1.22 1.53 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.48 0.26 - 6 Cl 17 17.51 2.00 1.96 5.91 1.09 2.95 0.92 2.68 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.161004 0.000000 15.817102 - 1 0 1 0 -1.979351 0.000000 14.187995 - 1 0 0 1 -2.414817 0.000000 29.322703 - - 2 2 0 0 -20.271915 0.000000 18.619478 - 2 1 1 0 -3.131632 0.000000 18.264956 - 2 1 0 1 -2.265721 0.000000 25.525907 - 2 0 2 0 -44.053328 0.000000 366.959968 - 2 0 1 1 -10.630931 0.000000 106.895578 - 2 0 0 2 -25.432995 0.000000 71.950477 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.148331 1.320249 -0.031920 -0.012464 0.014347 -0.021386 - 2 F 0.938058 5.060687 2.666912 -0.001050 0.004727 -0.001486 - 3 H 0.736056 2.258020 1.656597 0.010120 -0.004877 0.015283 - 4 H 0.763291 1.665922 -1.805353 0.001970 0.000315 0.002499 - 5 H -2.177083 1.292128 -0.060311 -0.000801 -0.001120 0.002853 - 6 Cl 0.526018 -2.617397 0.336534 0.002225 -0.013393 0.002237 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 7 energy= -595.644705 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13749465 1.25870707 -0.02067094 2.000 - 2 1.35246189 4.84381666 3.28933185 1.720 - 3 0.71644242 2.28568172 1.63231915 1.300 - 4 0.74634332 1.65985928 -1.80372416 1.300 - 5 -2.16863766 1.29119875 -0.07212855 1.300 - 6 0.53963319 -2.48178008 0.38217246 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 176 ) 176 - 2 ( 29, 476 ) 476 - 3 ( 4, 14 ) 14 - 4 ( 11, 167 ) 167 - 5 ( 16, 160 ) 160 - 6 ( 28, 464 ) 464 - number of -cosmo- surface points = 109 - molecular surface = 91.076 angstrom**2 - molecular volume = 56.134 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 237.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 237.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.858D+04 #integrals = 1.791D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6508198452 3.39D-03 1.16D-03 233.5 - 2 -595.6508213758 1.02D-04 7.38D-05 233.6 - 3 -595.6508214760 1.76D-05 1.27D-05 233.6 - 4 -595.6508215067 1.64D-06 9.08D-07 233.7 - 5 -595.6508215719 4.97D-07 3.22D-07 233.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6508215719 - (electrostatic) solvation energy = 595.6508215719 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650821571852 - One-electron energy = -1005.523142295799 - Two-electron energy = 320.635607523582 - Nuclear repulsion energy = 82.766886987625 - COSMO energy = 6.469826212739 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0681 - 2 -25.8267 - 3 -11.2152 - 4 -10.4600 - 5 -7.9236 - 6 -7.9207 - 7 -7.9207 - 8 -1.2526 - 9 -1.0669 - 10 -0.9040 - 11 -0.5983 - 12 -0.5863 - 13 -0.4729 - 14 -0.4299 - 15 -0.4278 - 16 -0.3602 - 17 -0.3595 - 18 -0.3326 - 19 0.1593 - 20 0.3090 - 21 0.3487 - 22 0.4746 - 23 0.7317 - 24 0.8111 - 25 0.8127 - 26 0.8705 - 27 0.9599 - 28 0.9853 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.252593D+00 - MO Center= 7.1D-01, 2.5D+00, 1.7D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821264 2 F s 10 -0.252411 2 F s - 11 0.230283 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.066942D+00 - MO Center= 1.9D-01, -8.3D-01, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513131 6 Cl s 34 0.427853 6 Cl s - 26 -0.410413 6 Cl s 6 0.295679 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.040130D-01 - MO Center= -3.2D-02, 2.9D-01, -1.5D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.592860 1 C s 34 -0.319039 6 Cl s - 30 -0.270960 6 Cl s 26 0.226647 6 Cl s - 1 -0.187811 1 C s 2 0.186461 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.983068D-01 - MO Center= -1.8D-01, 6.1D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.326831 1 C px 7 0.260237 1 C px - 21 0.219634 4 H s 23 -0.218142 5 H s - 5 -0.196371 1 C pz 22 0.166925 4 H s - 24 -0.166458 5 H s 9 -0.156779 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.863457D-01 - MO Center= 8.2D-02, 8.1D-01, 2.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317787 1 C pz 9 0.285400 1 C pz - 19 0.226749 3 H s 3 0.179091 1 C px - 7 0.160231 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.729486D-01 - MO Center= 2.0D-01, -7.3D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485347 6 Cl py 36 0.394538 6 Cl py - 28 -0.229348 6 Cl py 8 -0.222670 1 C py - 4 -0.205820 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.298548D-01 - MO Center= 2.9D-01, -1.1D+00, 2.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.503748 6 Cl pz 37 0.466662 6 Cl pz - 31 0.267399 6 Cl px 35 0.247561 6 Cl px - 29 -0.234180 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.277940D-01 - MO Center= 2.5D-01, -1.2D+00, 1.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.508696 6 Cl px 35 0.472388 6 Cl px - 33 -0.276411 6 Cl pz 37 -0.256711 6 Cl pz - 27 -0.236362 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.601788D-01 - MO Center= 7.1D-01, 2.6D+00, 1.7D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.575405 2 F px 12 0.458387 2 F px - 18 -0.284150 2 F pz 14 -0.226783 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.594928D-01 - MO Center= 7.1D-01, 2.5D+00, 1.7D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.459377 2 F pz 17 -0.369050 2 F py - 14 0.363179 2 F pz 13 -0.298013 2 F py - 16 0.253656 2 F px 12 0.200889 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.326059D-01 - MO Center= 6.1D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.458041 2 F py 13 0.374190 2 F py - 6 0.317815 1 C s 18 0.314150 2 F pz - 20 -0.270529 3 H s 14 0.256956 2 F pz - 9 0.238219 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.593361D-01 - MO Center= 4.5D-02, 1.1D-03, 5.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.866090 1 C py 36 0.703600 6 Cl py - 6 -0.670223 1 C s 34 0.399428 6 Cl s - 4 0.359382 1 C py 32 0.298327 6 Cl py - 30 0.153057 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.090259D-01 - MO Center= -3.8D-01, 7.7D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.978588 1 C s 24 -1.378249 5 H s - 22 -1.347071 4 H s 9 -0.610903 1 C pz - 7 -0.413537 1 C px 8 0.252799 1 C py - 20 -0.206834 3 H s 30 0.166537 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.486502D-01 - MO Center= -3.4D-01, 7.7D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.540316 4 H s 24 -1.506072 5 H s - 7 -1.245498 1 C px 9 0.752588 1 C pz - 3 -0.245466 1 C px 8 -0.163285 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.745504D-01 - MO Center= 3.7D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.099992 3 H s 9 -1.086888 1 C pz - 6 -0.915649 1 C s 7 -0.579525 1 C px - 8 -0.531975 1 C py 15 -0.357785 2 F s - 24 -0.307013 5 H s 22 -0.304282 4 H s - 17 0.301693 2 F py 5 -0.205421 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.317011D-01 - MO Center= 3.5D-01, -1.7D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.699025 6 Cl s 34 -1.692995 6 Cl s - 32 -0.499764 6 Cl py 26 -0.383119 6 Cl s - 36 0.323935 6 Cl py 8 -0.229723 1 C py - 28 0.150940 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.110838D-01 - MO Center= 2.6D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.076287 6 Cl pz 37 -0.989157 6 Cl pz - 31 0.383456 6 Cl px 35 -0.348918 6 Cl px - 29 -0.310933 6 Cl pz 36 -0.252642 6 Cl py - 9 -0.238966 1 C pz 32 0.233403 6 Cl py - 19 0.221497 3 H s 5 0.188364 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.127179D-01 - MO Center= 2.6D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.070730 6 Cl px 35 -0.981644 6 Cl px - 33 -0.413563 6 Cl pz 37 0.379552 6 Cl pz - 27 -0.309363 6 Cl px 7 -0.292822 1 C px - 23 -0.212958 5 H s 3 0.185109 1 C px - 21 0.184556 4 H s 32 0.168277 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.705383D-01 - MO Center= 1.6D-01, -7.2D-01, 1.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.491847 6 Cl py 34 1.262497 6 Cl s - 32 -1.004854 6 Cl py 8 0.973953 1 C py - 30 -0.850706 6 Cl s 4 -0.318063 1 C py - 35 -0.310888 6 Cl px 6 -0.305099 1 C s - 28 0.277993 6 Cl py 31 0.223915 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.599232D-01 - MO Center= 6.2D-02, 3.9D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.273990 1 C px 9 -0.735062 1 C pz - 3 -0.652464 1 C px 35 -0.556257 6 Cl px - 23 0.473951 5 H s 21 -0.461800 4 H s - 5 0.374332 1 C pz 31 0.367669 6 Cl px - 37 0.326265 6 Cl pz 33 -0.217167 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.853447D-01 - MO Center= -1.3D-01, 3.2D-01, -1.6D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.284590 1 C pz 5 -0.717407 1 C pz - 7 0.720557 1 C px 37 -0.548289 6 Cl pz - 3 -0.421696 1 C px 19 -0.391687 3 H s - 33 0.354604 6 Cl pz 21 0.325592 4 H s - 35 -0.316326 6 Cl px 23 0.313286 5 H s - - - center of mass - -------------- - x = 0.61172938 y = 0.37138287 z = 1.09235963 - - moments of inertia (a.u.) - ------------------ - 814.666961316959 -59.954264787157 -45.641900117275 - -59.954264787157 159.478058190924 -241.881467080166 - -45.641900117275 -241.881467080166 705.513259886662 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.56 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.482146 0.000000 19.815102 - 1 0 1 0 -2.306057 0.000000 14.193071 - 1 0 0 1 -2.992032 0.000000 35.733359 - - 2 2 0 0 -21.060042 0.000000 27.299582 - 2 1 1 0 -4.882722 0.000000 35.230281 - 2 1 0 1 -3.971933 0.000000 43.540963 - 2 0 2 0 -41.799351 0.000000 335.022717 - 2 0 1 1 -12.982205 0.000000 127.760117 - 2 0 0 2 -28.700833 0.000000 105.785937 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.137495 1.258707 -0.020671 -0.007298 0.003641 -0.013265 - 2 F 1.352462 4.843817 3.289332 -0.000452 0.007396 0.000573 - 3 H 0.716442 2.285682 1.632319 0.006500 -0.003466 0.009525 - 4 H 0.746343 1.659859 -1.803724 0.001855 0.001451 0.001050 - 5 H -2.168638 1.291199 -0.072129 -0.001022 0.000131 0.002216 - 6 Cl 0.539633 -2.481780 0.382172 0.000417 -0.009154 -0.000100 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.40 | - ---------------------------------------- - | WALL | 0.08 | 0.40 | - ---------------------------------------- -string: finished bead 8 energy= -595.650822 - string: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13626961 1.25686052 -0.01827880 2.000 - 2 1.78168519 4.57632259 3.94843242 1.720 - 3 0.69626312 2.28809961 1.60360057 1.300 - 4 0.72901401 1.65589228 -1.80964999 1.300 - 5 -2.16571992 1.29529845 -0.08932183 1.300 - 6 0.59400035 -2.36715658 0.46999147 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 195 ) 195 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 168 ) 168 - 5 ( 16, 162 ) 162 - 6 ( 28, 461 ) 461 - number of -cosmo- surface points = 106 - molecular surface = 93.001 angstrom**2 - molecular volume = 57.401 angstrom**3 - G(cav/disp) = 1.325 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 238.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 238.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.817D+04 #integrals = 1.768D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6521876380 2.63D-03 7.25D-04 234.4 - 2 -595.6521887397 5.26D-05 2.69D-05 234.5 - 3 -595.6521886302 8.04D-06 4.17D-06 234.6 - 4 -595.6521887797 9.82D-07 6.99D-07 234.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6521887797 - (electrostatic) solvation energy = 595.6521887797 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652188779730 - One-electron energy = -1004.930351930789 - Two-electron energy = 320.299987972737 - Nuclear repulsion energy = 82.527725429310 - COSMO energy = 6.450449749013 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0755 - 2 -25.8137 - 3 -11.2191 - 4 -10.4681 - 5 -7.9319 - 6 -7.9286 - 7 -7.9286 - 8 -1.2385 - 9 -1.0815 - 10 -0.9078 - 11 -0.6017 - 12 -0.5935 - 13 -0.4842 - 14 -0.4333 - 15 -0.4325 - 16 -0.3487 - 17 -0.3486 - 18 -0.3295 - 19 0.1647 - 20 0.3092 - 21 0.3450 - 22 0.4586 - 23 0.7303 - 24 0.8093 - 25 0.8096 - 26 0.8644 - 27 0.9547 - 28 0.9784 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238488D+00 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826210 2 F s 10 -0.253064 2 F s - 11 0.230068 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081497D+00 - MO Center= 2.1D-01, -7.5D-01, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509371 6 Cl s 34 0.412860 6 Cl s - 26 -0.405616 6 Cl s 6 0.310873 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.077996D-01 - MO Center= -1.5D-02, 2.7D-01, 6.3D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.591141 1 C s 34 -0.331104 6 Cl s - 30 -0.283356 6 Cl s 26 0.235222 6 Cl s - 1 -0.185775 1 C s 2 0.183125 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.017346D-01 - MO Center= -1.6D-01, 5.8D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321148 1 C px 7 0.259786 1 C px - 21 0.219105 4 H s 23 -0.212172 5 H s - 5 -0.203493 1 C pz 9 -0.165896 1 C pz - 22 0.162779 4 H s 24 -0.158497 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.935020D-01 - MO Center= 5.7D-02, 7.3D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316903 1 C pz 9 0.283015 1 C pz - 19 0.229900 3 H s 3 0.188876 1 C px - 7 0.167524 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.841610D-01 - MO Center= 2.1D-01, -6.9D-01, 1.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.480863 6 Cl py 36 0.373092 6 Cl py - 8 -0.236815 1 C py 28 -0.226653 6 Cl py - 4 -0.225114 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.332629D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.515227 6 Cl pz 37 0.472941 6 Cl pz - 31 0.241121 6 Cl px 29 -0.238787 6 Cl pz - 35 0.221241 6 Cl px - - Vector 15 Occ=2.000000D+00 E=-4.324632D-01 - MO Center= 2.7D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.518641 6 Cl px 35 0.476870 6 Cl px - 33 -0.256172 6 Cl pz 27 -0.240335 6 Cl px - 37 -0.235612 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.486542D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.594265 2 F px 12 0.472176 2 F px - 18 -0.247380 2 F pz 14 -0.196811 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.485637D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482301 2 F py 18 -0.401205 2 F pz - 13 0.384071 2 F py 14 -0.317978 2 F pz - - Vector 18 Occ=2.000000D+00 E=-3.294572D-01 - MO Center= 8.5D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.400842 2 F pz 17 0.385990 2 F py - 14 0.327193 2 F pz 13 0.314473 2 F py - 20 -0.314191 3 H s 6 0.306532 1 C s - 9 0.213352 1 C pz 16 0.184138 2 F px - 12 0.150394 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.647443D-01 - MO Center= 6.6D-02, -4.5D-02, 7.8D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.877534 1 C py 6 -0.782223 1 C s - 36 0.759138 6 Cl py 34 0.462238 6 Cl s - 4 0.344145 1 C py 32 0.303866 6 Cl py - 7 -0.156079 1 C px 35 -0.152017 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.091671D-01 - MO Center= -3.8D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.965655 1 C s 24 -1.381283 5 H s - 22 -1.352368 4 H s 9 -0.630014 1 C pz - 7 -0.425189 1 C px 8 0.268072 1 C py - 20 -0.193293 3 H s 30 0.175807 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.449743D-01 - MO Center= -3.5D-01, 7.6D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.533088 4 H s 24 -1.501963 5 H s - 7 -1.242410 1 C px 9 0.748919 1 C pz - 3 -0.243992 1 C px 8 -0.159241 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.586009D-01 - MO Center= 3.5D-01, 1.2D+00, 8.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.030473 3 H s 9 -1.075960 1 C pz - 6 -0.890605 1 C s 7 -0.571144 1 C px - 8 -0.521645 1 C py 22 -0.317671 4 H s - 24 -0.314772 5 H s 15 -0.267575 2 F s - 5 -0.212485 1 C pz 17 0.208161 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.302512D-01 - MO Center= 3.8D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.714802 6 Cl s 30 1.697163 6 Cl s - 32 -0.504251 6 Cl py 26 -0.379904 6 Cl s - 36 0.307033 6 Cl py 8 -0.256241 1 C py - 28 0.152586 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.092596D-01 - MO Center= 2.8D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.107887 6 Cl pz 37 -1.022879 6 Cl pz - 29 -0.319442 6 Cl pz 31 0.286212 6 Cl px - 36 -0.271235 6 Cl py 35 -0.260570 6 Cl px - 32 0.256199 6 Cl py 9 -0.233528 1 C pz - 19 0.209543 3 H s 5 0.175883 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.096027D-01 - MO Center= 2.8D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.101461 6 Cl px 35 -1.014743 6 Cl px - 33 -0.325075 6 Cl pz 27 -0.317690 6 Cl px - 37 0.299785 6 Cl pz 7 -0.270930 1 C px - 23 -0.214051 5 H s 32 0.196219 6 Cl py - 36 -0.192619 6 Cl py 3 0.180512 1 C px - - Vector 26 Occ=0.000000D+00 E= 8.644023D-01 - MO Center= 2.0D-01, -7.3D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.522613 6 Cl py 34 1.334480 6 Cl s - 8 0.996808 1 C py 32 -0.999396 6 Cl py - 30 -0.873648 6 Cl s 35 -0.351358 6 Cl px - 6 -0.347559 1 C s 4 -0.308678 1 C py - 28 0.277125 6 Cl py 37 -0.265630 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.546876D-01 - MO Center= 6.3D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.269023 1 C px 9 -0.742579 1 C pz - 3 -0.652729 1 C px 35 -0.557354 6 Cl px - 23 0.472779 5 H s 21 -0.467602 4 H s - 5 0.380204 1 C pz 31 0.352520 6 Cl px - 37 0.328461 6 Cl pz 33 -0.208116 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.784464D-01 - MO Center= -1.2D-01, 3.5D-01, -1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.324854 1 C pz 7 0.745846 1 C px - 5 -0.714625 1 C pz 37 -0.538822 6 Cl pz - 19 -0.428558 3 H s 3 -0.414914 1 C px - 33 0.327742 6 Cl pz 21 0.316657 4 H s - 23 0.309582 5 H s 35 -0.304493 6 Cl px - - - center of mass - -------------- - x = 0.75719171 y = 0.35553588 z = 1.31803125 - - moments of inertia (a.u.) - ------------------ - 803.754814388729 -85.102118329054 -74.581210529061 - -85.102118329054 229.030511032343 -272.339456225635 - -74.581210529061 -272.339456225635 652.855953983560 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.27 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.49 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.903721 0.000000 24.575112 - 1 0 1 0 -2.424888 0.000000 13.725695 - 1 0 0 1 -3.704901 0.000000 43.120703 - - 2 2 0 0 -22.200352 0.000000 40.385841 - 2 1 1 0 -6.495677 0.000000 48.445937 - 2 1 0 1 -6.339042 0.000000 68.065408 - 2 0 2 0 -39.687066 0.000000 302.876238 - 2 0 1 1 -15.250323 0.000000 144.129537 - 2 0 0 2 -33.043438 0.000000 149.922582 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.136270 1.256861 -0.018279 -0.004417 -0.002388 -0.009836 - 2 F 1.781685 4.576323 3.948432 0.002397 0.008159 0.006383 - 3 H 0.696263 2.288100 1.603601 0.002738 -0.001323 0.003730 - 4 H 0.729014 1.655892 -1.809650 0.000440 0.000236 0.000406 - 5 H -2.165720 1.295298 -0.089322 -0.000681 -0.000006 0.000676 - 6 Cl 0.594000 -2.367157 0.469991 -0.000476 -0.004677 -0.001360 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 9 energy= -595.652189 - string: sum0,sum0_old= 2.6437636668963031E-002 2.7862771160509392E-002 1 T 0.10000000000000001 1 - string: gmax,grms,xrms,xmax= 4.8201397425502994E-002 1.2119230968671933E-002 4.4382137685689289E-003 4.4735297499439816E-002 -@zts 6 0.004438 0.044735 -595.7626426 -595.6378763 -595.6466434 -595.6378763 -595.6809708 239.7 + string: finished bead 9 energy= -595.273399 + string: gmax,grms,xrms,xmax= 1.7939324241323977 0.24447577701163498 0.50501010265189217 5.2371023941501988 +@zts 6 0.505010 5.237102 -595.6511572 -595.6097821 -595.6498342 -593.8936556 -595.3167699 217.9 string: Path Energy # 6 - string: 1 -595.76264263441408 - string: 2 -595.75719352632984 - string: 3 -595.73044337749627 - string: 4 -595.68208199788592 - string: 5 -595.64511136827434 - string: 6 -595.63787633117806 - string: 7 -595.64470527736182 - string: 8 -595.65082157185168 - string: 9 -595.65218877972961 - string: 10 -595.64664337884915 + string: 1 -595.65115723478709 + string: 2 -595.36051050430990 + string: 3 -593.89365561137106 + string: 4 -595.23083458212295 + string: 5 -595.55330074917413 + string: 6 -595.60978214050931 + string: 7 -595.54094313250596 + string: 8 -595.40428218895863 + string: 9 -595.27339868089859 + string: 10 -595.64983419772432 string: iteration # 7 - string: Fixed Point step - string: = 5.7228948483053158E-003 - string: = 0.18275643048137150 + string: Damped Verlet step, stepsize= 0.10000000000000001 string: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48949051 1.05475684 -0.68500191 2.000 + 2 -0.00482653 4.14749133 1.52746043 1.720 + 3 0.14155798 1.95073064 0.39084729 1.300 + 4 0.53817312 0.94569932 -2.28524778 1.300 + 5 -2.08693516 0.72662655 -0.18082165 1.300 + 6 0.49784095 -1.20157327 0.58318364 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 1, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 11, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 89 + molecular surface = 87.187 angstrom**2 + molecular volume = 54.223 angstrom**3 + G(cav/disp) = 1.296 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -109517,31 +76167,6 @@ string: finished bead 9 energy= -595.652189 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24569822 2.29987017 0.02162327 2.000 - 2 -0.42744744 4.95871766 0.36595243 1.720 - 3 0.80423801 1.78522488 1.67465424 1.300 - 4 0.76727548 1.74910495 -1.68413685 1.300 - 5 -2.07183538 1.35055718 -0.01257654 1.300 - 6 0.58589470 -3.41438880 0.29528548 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 172 ) 172 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 138 ) 138 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.911 angstrom**2 - molecular volume = 55.484 angstrom**3 - G(cav/disp) = 1.310 kcal/mol ...... end of -cosmo- initialization ...... @@ -109577,7 +76202,7 @@ string: finished bead 9 energy= -595.652189 - Forming initial guess at 239.7s + Forming initial guess at 218.0s Loading old vectors from job with title : @@ -109585,7 +76210,7 @@ string: finished bead 9 energy= -595.652189 F-CH3-Cl- NEB calculations - Starting SCF solution at 239.7s + Starting SCF solution at 218.0s @@ -109598,284 +76223,291 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.683D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7576336824 1.22D-02 3.82D-03 235.2 - 2 -595.7576439951 1.73D-04 5.92D-05 235.3 - 3 -595.7576436316 1.90D-05 6.69D-06 235.4 - 4 -595.7576437019 2.59D-06 9.67D-07 235.5 - 5 -595.7576436729 1.13D-06 4.46D-07 235.5 - 6 -595.7576437161 5.22D-07 1.84D-07 235.6 + 1 -595.2492366210 3.39D-01 9.77D-02 218.1 + 2 -595.2539416425 1.49D-02 3.72D-03 218.2 + 3 -595.2539690095 7.40D-04 3.81D-04 218.3 + 4 -595.2539691134 1.04D-04 5.13D-05 218.5 + 5 -595.2539691160 1.50D-05 6.98D-06 218.7 + 6 -595.2539691209 2.19D-06 9.64D-07 218.9 + 7 -595.2539691130 3.33D-07 1.20D-07 219.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7576437161 - (electrostatic) solvation energy = 595.7576437161 (******** kcal/mol) + sol phase energy = -595.2539691130 + (electrostatic) solvation energy = 595.2539691130 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.757643716094 - One-electron energy = -1003.237088622982 - Two-electron energy = 319.048485409200 - Nuclear repulsion energy = 81.890958093115 - COSMO energy = 6.540001404573 + Total SCF energy = -595.253969113009 + One-electron energy = -1066.720383626727 + Two-electron energy = 351.109134532362 + Nuclear repulsion energy = 113.272532705784 + COSMO energy = 7.084747275572 - Time for solution = 0.5s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -103.9723 - 2 -26.1090 - 3 -11.2220 - 4 -10.3612 - 5 -7.8241 - 6 -7.8241 - 7 -7.8240 - 8 -1.5376 - 9 -0.9469 - 10 -0.9232 - 11 -0.6629 - 12 -0.6533 - 13 -0.6217 - 14 -0.5019 - 15 -0.5018 - 16 -0.3626 - 17 -0.3624 - 18 -0.3590 - 19 0.3035 - 20 0.3425 - 21 0.3645 - 22 0.3884 - 23 0.7440 - 24 0.8688 - 25 0.8728 - 26 0.8828 - 27 0.9592 - 28 0.9632 + 1 -104.0490 + 2 -25.8115 + 3 -11.0624 + 4 -10.4603 + 5 -7.9254 + 6 -7.9180 + 7 -7.9178 + 8 -1.2998 + 9 -1.2441 + 10 -0.8605 + 11 -0.7049 + 12 -0.6775 + 13 -0.5221 + 14 -0.4121 + 15 -0.3979 + 16 -0.3576 + 17 -0.3549 + 18 -0.2753 + 19 0.3213 + 20 0.3654 + 21 0.3913 + 22 0.5439 + 23 0.7680 + 24 0.8098 + 25 0.8250 + 26 0.8327 + 27 0.9144 + 28 1.0776 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.468551D-01 - MO Center= 2.0D-01, -1.1D+00, 1.3D-01, r^2= 2.6D+00 + Vector 8 Occ=2.000000D+00 E=-1.299809D+00 + MO Center= -4.6D-03, 9.9D-01, 3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.484923 6 Cl s 30 0.480399 6 Cl s - 26 -0.402046 6 Cl s 6 0.272485 1 C s + 15 0.525722 2 F s 6 0.333190 1 C s + 30 0.293883 6 Cl s 26 -0.232372 6 Cl s + 10 -0.162930 2 F s - Vector 10 Occ=2.000000D+00 E=-9.231710D-01 - MO Center= -1.8D-02, 5.3D-01, 6.7D-02, r^2= 3.1D+00 + Vector 9 Occ=2.000000D+00 E=-1.244114D+00 + MO Center= 1.1D-02, 1.1D+00, 4.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.502002 1 C s 34 -0.291108 6 Cl s - 30 -0.275873 6 Cl s 15 -0.247715 2 F s - 26 0.233822 6 Cl s 2 0.184440 1 C s - 1 -0.173966 1 C s + 15 0.597885 2 F s 6 -0.347235 1 C s + 30 -0.318280 6 Cl s 26 0.251544 6 Cl s + 10 -0.186795 2 F s 11 0.171729 2 F s + 34 -0.153115 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.629492D-01 - MO Center= -1.7D-01, 2.0D+00, 1.2D-01, r^2= 1.3D+00 + Vector 10 Occ=2.000000D+00 E=-8.605072D-01 + MO Center= 1.9D-02, 5.6D-03, 1.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.336177 2 F pz 14 0.312676 2 F pz - 5 0.226152 1 C pz 16 0.217026 2 F px - 9 0.210805 1 C pz 12 0.201043 2 F px + 6 0.554858 1 C s 34 -0.544157 6 Cl s + 30 -0.398589 6 Cl s 26 0.319380 6 Cl s + 1 -0.155806 1 C s 19 0.153039 3 H s - Vector 12 Occ=2.000000D+00 E=-6.532841D-01 - MO Center= -2.1D-01, 2.0D+00, 6.2D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-7.048677D-01 + MO Center= -2.3D-01, 3.3D-01, -3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.371407 2 F px 12 0.344513 2 F px - 7 0.221798 1 C px 18 -0.218533 2 F pz - 3 0.213411 1 C px 14 -0.202718 2 F pz + 3 0.328847 1 C px 7 0.261083 1 C px + 23 -0.222282 5 H s 31 0.215755 6 Cl px + 21 0.171162 4 H s - Vector 13 Occ=2.000000D+00 E=-6.217362D-01 - MO Center= -1.7D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.774630D-01 + MO Center= -6.4D-02, 4.7D-01, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.462448 2 F py 13 0.389961 2 F py - 4 -0.266728 1 C py 18 0.172776 2 F pz - 14 0.151391 2 F pz + 5 0.279572 1 C pz 33 0.230182 6 Cl pz + 9 0.213988 1 C pz 19 0.204032 3 H s + 4 0.202009 1 C py 8 0.158251 1 C py + 15 -0.158539 2 F s 21 -0.155284 4 H s - Vector 14 Occ=2.000000D+00 E=-5.019295D-01 - MO Center= -3.0D-01, 1.6D+00, 1.7D-02, r^2= 1.7D+00 + Vector 13 Occ=2.000000D+00 E=-5.221374D-01 + MO Center= 2.5D-02, 6.0D-03, 3.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.420879 2 F px 12 0.352303 2 F px - 3 -0.304035 1 C px 24 0.248772 5 H s - 23 0.225646 5 H s 22 -0.165999 4 H s - 7 -0.163907 1 C px 21 -0.150411 4 H s + 32 0.426554 6 Cl py 34 -0.293792 6 Cl s + 4 -0.248289 1 C py 36 0.218167 6 Cl py + 28 -0.197146 6 Cl py 8 -0.192239 1 C py + 33 -0.184357 6 Cl pz 9 0.154095 1 C pz + 5 0.151051 1 C pz - Vector 15 Occ=2.000000D+00 E=-5.018231D-01 - MO Center= 5.5D-03, 1.7D+00, 1.5D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.121060D-01 + MO Center= 1.7D-01, 1.0D-01, 3.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.417725 2 F pz 14 0.350462 2 F pz - 5 -0.302023 1 C pz 19 -0.219186 3 H s - 20 -0.209320 3 H s 22 0.187820 4 H s - 9 -0.171361 1 C pz 21 0.169598 4 H s + 33 0.424364 6 Cl pz 37 0.392957 6 Cl pz + 36 0.240343 6 Cl py 32 0.230463 6 Cl py + 17 0.213421 2 F py 29 -0.194241 6 Cl pz + 18 0.182484 2 F pz 31 0.181338 6 Cl px + 13 0.178815 2 F py 35 0.166220 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.626183D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-3.979217D-01 + MO Center= 1.6D-01, -3.4D-01, 2.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580261 6 Cl pz 33 0.549041 6 Cl pz - 29 -0.262830 6 Cl pz + 31 0.495299 6 Cl px 35 0.490719 6 Cl px + 33 -0.252917 6 Cl pz 37 -0.252633 6 Cl pz + 27 -0.226681 6 Cl px 3 -0.158221 1 C px - Vector 17 Occ=2.000000D+00 E=-3.624319D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.576063D-01 + MO Center= -2.1D-03, 2.1D+00, 7.8D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.581227 6 Cl px 31 0.550338 6 Cl px - 27 -0.263409 6 Cl px + 18 0.472282 2 F pz 14 0.371291 2 F pz + 17 -0.344471 2 F py 13 -0.274979 2 F py + 16 -0.244991 2 F px 12 -0.192571 2 F px - Vector 18 Occ=2.000000D+00 E=-3.589967D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.548952D-01 + MO Center= 1.4D-03, 2.1D+00, 7.7D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575384 6 Cl py 32 0.552605 6 Cl py - 28 -0.263639 6 Cl py + 16 0.567755 2 F px 12 0.452171 2 F px + 20 0.379522 3 H s 6 -0.255127 1 C s + 18 0.193788 2 F pz 8 -0.152961 1 C py - Vector 19 Occ=0.000000D+00 E= 3.034621D-01 - MO Center= -4.6D-02, 9.8D-01, 9.4D-02, r^2= 3.0D+00 + Vector 18 Occ=2.000000D+00 E=-2.753039D-01 + MO Center= 8.6D-03, 1.4D+00, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.852133 1 C s 20 -1.166499 3 H s - 22 -0.953493 4 H s 24 -0.949294 5 H s - 8 -0.893419 1 C py 15 0.269341 2 F s - 4 -0.209142 1 C py 7 0.171990 1 C px + 17 0.429322 2 F py 6 0.380624 1 C s + 13 0.335817 2 F py 18 0.325488 2 F pz + 36 -0.272134 6 Cl py 14 0.254024 2 F pz + 4 0.226910 1 C py 9 0.223696 1 C pz + 32 -0.222807 6 Cl py 8 0.195101 1 C py - Vector 20 Occ=0.000000D+00 E= 3.424681D-01 - MO Center= -2.1D-01, 1.0D+00, -2.5D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 3.212984D-01 + MO Center= -1.3D-01, 1.1D-01, -4.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.045670 1 C s 22 -0.999324 4 H s - 24 -0.908105 5 H s 9 -0.828042 1 C pz - 20 0.797574 3 H s 7 -0.488324 1 C px - 15 -0.403033 2 F s 8 0.348108 1 C py - 17 0.338564 2 F py 5 -0.183700 1 C pz + 6 3.027486 1 C s 22 -1.240396 4 H s + 24 -1.190053 5 H s 34 -1.127388 6 Cl s + 36 -0.773339 6 Cl py 8 -0.745139 1 C py + 37 0.576335 6 Cl pz 35 0.364389 6 Cl px + 20 -0.175952 3 H s 30 0.172463 6 Cl s - Vector 21 Occ=0.000000D+00 E= 3.644813D-01 - MO Center= -3.6D-01, 8.4D-01, -3.8D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 3.653894D-01 + MO Center= 8.2D-02, 1.8D-01, -5.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.497385 5 H s 22 1.415460 4 H s - 7 -1.190075 1 C px 9 0.637301 1 C pz - 3 -0.285813 1 C px 8 -0.166949 1 C py - 16 0.159128 2 F px 5 0.154151 1 C pz + 22 1.544935 4 H s 9 1.458969 1 C pz + 34 -1.370167 6 Cl s 36 -1.115746 6 Cl py + 6 0.912564 1 C s 8 -0.901781 1 C py + 35 0.536278 6 Cl px 37 0.521324 6 Cl pz + 24 -0.408752 5 H s 20 -0.341016 3 H s - Vector 22 Occ=0.000000D+00 E= 3.883753D-01 - MO Center= 2.2D-01, 1.1D+00, 5.7D-01, r^2= 2.2D+00 + Vector 21 Occ=0.000000D+00 E= 3.913039D-01 + MO Center= -7.8D-01, 2.4D-01, -3.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.537961 3 H s 9 -0.951510 1 C pz - 6 -0.874191 1 C s 8 -0.631436 1 C py - 15 0.536891 2 F s 7 -0.434865 1 C px - 22 -0.431050 4 H s 17 -0.414810 2 F py - 24 -0.362979 5 H s 5 -0.207411 1 C pz + 24 2.478508 5 H s 7 1.783227 1 C px + 22 -1.287085 4 H s 34 -0.699790 6 Cl s + 9 -0.637666 1 C pz 36 -0.592002 6 Cl py + 37 0.423009 6 Cl pz 8 -0.395404 1 C py + 6 -0.248108 1 C s 3 0.229553 1 C px - Vector 23 Occ=0.000000D+00 E= 7.440149D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 + Vector 22 Occ=0.000000D+00 E= 5.439003D-01 + MO Center= 1.2D-01, 6.2D-01, 1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.745347 6 Cl s 34 -1.609789 6 Cl s - 26 -0.416618 6 Cl s 6 -0.398173 1 C s - 4 -0.257779 1 C py 32 -0.198836 6 Cl py - 20 0.188682 3 H s 36 0.178582 6 Cl py + 20 3.645415 3 H s 6 -2.252895 1 C s + 8 -1.307454 1 C py 9 -1.299491 1 C pz + 7 -0.945299 1 C px 30 -0.631453 6 Cl s + 24 -0.585027 5 H s 15 -0.575930 2 F s + 34 0.458164 6 Cl s 17 0.300447 2 F py - Vector 24 Occ=0.000000D+00 E= 8.688326D-01 - MO Center= 2.6D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 7.679864D-01 + MO Center= 1.7D-01, -4.3D-01, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.828223 6 Cl pz 31 0.817836 6 Cl px - 37 0.765628 6 Cl pz 35 -0.756446 6 Cl px - 9 0.356001 1 C pz 7 -0.346104 1 C px - 21 0.246549 4 H s 29 0.240704 6 Cl pz - 27 -0.237653 6 Cl px 32 0.165377 6 Cl py + 36 -0.853345 6 Cl py 32 0.818585 6 Cl py + 37 0.502842 6 Cl pz 33 -0.488524 6 Cl pz + 35 0.428959 6 Cl px 8 0.425511 1 C py + 31 -0.388433 6 Cl px 34 0.358784 6 Cl s + 22 0.338642 4 H s 30 -0.302190 6 Cl s - Vector 25 Occ=0.000000D+00 E= 8.727872D-01 - MO Center= 2.8D-01, -1.5D+00, 1.3D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.098112D-01 + MO Center= 7.7D-02, -7.6D-01, -7.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.850011 6 Cl px 33 0.814292 6 Cl pz - 35 -0.787485 6 Cl px 37 -0.755366 6 Cl pz - 9 -0.349683 1 C pz 7 -0.332416 1 C px - 27 -0.246872 6 Cl px 29 -0.236435 6 Cl pz - 23 -0.196603 5 H s 19 0.179481 3 H s + 34 1.296628 6 Cl s 37 -0.965206 6 Cl pz + 30 -0.919425 6 Cl s 33 0.767990 6 Cl pz + 20 -0.637391 3 H s 32 0.598962 6 Cl py + 35 -0.544235 6 Cl px 31 0.412004 6 Cl px + 24 -0.380606 5 H s 22 -0.273467 4 H s - Vector 26 Occ=0.000000D+00 E= 8.828418D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.250500D-01 + MO Center= 1.5D-02, 6.0D-02, -3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.026644 6 Cl py 36 -0.924245 6 Cl py - 4 -0.506112 1 C py 8 0.381423 1 C py - 6 -0.343099 1 C s 28 -0.299876 6 Cl py - 33 0.227843 6 Cl pz 20 0.217576 3 H s - 37 -0.215911 6 Cl pz 19 0.167285 3 H s + 34 1.670677 6 Cl s 30 -1.200569 6 Cl s + 20 -1.005879 3 H s 8 0.865888 1 C py + 9 0.626973 1 C pz 7 0.620679 1 C px + 22 -0.493707 4 H s 6 0.473645 1 C s + 36 0.465600 6 Cl py 31 -0.448426 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.591932D-01 - MO Center= -1.6D-01, 1.0D+00, -1.1D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.327286D-01 + MO Center= 1.7D-02, -6.1D-01, 4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.218399 1 C pz 7 0.763628 1 C px - 5 -0.647741 1 C pz 19 -0.515119 3 H s - 3 -0.416447 1 C px 37 -0.312110 6 Cl pz - 33 0.310406 6 Cl pz 23 0.291305 5 H s - 21 0.253254 4 H s 31 0.183321 6 Cl px + 35 1.178491 6 Cl px 31 -0.941048 6 Cl px + 33 0.666113 6 Cl pz 37 -0.617237 6 Cl pz + 24 0.561497 5 H s 34 -0.548533 6 Cl s + 30 0.357610 6 Cl s 27 0.263204 6 Cl px + 7 -0.248186 1 C px 8 -0.240762 1 C py - Vector 28 Occ=0.000000D+00 E= 9.631738D-01 - MO Center= -4.8D-02, 9.6D-01, 1.3D-01, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.143694D-01 + MO Center= 3.7D-01, 5.2D-01, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.123671 1 C px 9 -0.722424 1 C pz - 3 -0.626993 1 C px 21 -0.475188 4 H s - 23 0.451945 5 H s 5 0.401447 1 C pz - 35 -0.339834 6 Cl px 31 0.336565 6 Cl px - 37 0.223955 6 Cl pz 33 -0.222289 6 Cl pz + 20 2.381632 3 H s 34 -1.569881 6 Cl s + 36 -1.094778 6 Cl py 30 0.991885 6 Cl s + 6 -0.853171 1 C s 7 0.629419 1 C px + 15 -0.549270 2 F s 33 0.419548 6 Cl pz + 4 -0.389442 1 C py 19 -0.381832 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.077583D+00 + MO Center= -1.8D-01, 7.0D-01, -1.4D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.689581 1 C px 9 -1.616245 1 C pz + 24 1.028525 5 H s 20 -1.002698 3 H s + 22 -0.870442 4 H s 34 0.722831 6 Cl s + 5 0.615412 1 C pz 21 -0.541176 4 H s + 36 0.518478 6 Cl py 23 0.404625 5 H s center of mass -------------- - x = 0.12921492 y = 0.10627523 z = 0.25388270 + x = 0.14531124 y = 0.76947376 z = 0.56675853 moments of inertia (a.u.) ------------------ - 952.482344776353 117.971850156722 -0.832282318359 - 117.971850156722 27.455990408845 2.018310483361 - -0.832282318359 2.018310483361 966.264050107677 + 400.200619576139 35.945057264074 -7.550928502381 + 35.945057264074 59.926084093836 -55.553851148985 + -7.550928502381 -55.553851148985 369.849009630234 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 7.03 1.99 0.40 2.01 1.18 1.44 + 2 F 9 9.81 1.98 0.42 2.49 1.56 3.35 + 3 H 1 0.58 0.56 0.02 + 4 H 1 0.78 0.50 0.28 + 5 H 1 0.77 0.56 0.20 + 6 Cl 17 17.04 2.00 1.96 5.91 1.11 3.16 0.86 2.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -109884,19 +76516,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.493590 0.000000 4.138672 - 1 0 1 0 2.251340 0.000000 5.267957 - 1 0 0 1 -0.423225 0.000000 8.421105 + 1 1 0 0 -0.273087 0.000000 4.075710 + 1 0 1 0 -2.708771 0.000000 26.852274 + 1 0 0 1 -1.530369 0.000000 17.476032 - 2 2 0 0 -20.580449 0.000000 13.370254 - 2 1 1 0 2.743382 0.000000 -56.495135 - 2 1 0 1 -0.067469 0.000000 1.582080 - 2 0 2 0 -40.164643 0.000000 459.293611 - 2 0 1 1 0.375479 0.000000 -0.482536 - 2 0 0 2 -20.257382 0.000000 8.331328 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.044517 0.000000 10.316158 + 2 1 1 0 0.590105 0.000000 -14.178524 + 2 1 0 1 -0.875149 0.000000 6.083948 + 2 0 2 0 -34.944440 0.000000 191.262146 + 2 0 1 1 -4.611332 0.000000 39.238444 + 2 0 0 2 -21.467160 0.000000 35.003153 NWChem Gradients Module ----------------------- @@ -109913,41 +76542,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.245698 2.299870 0.021623 -0.002831 0.009302 -0.010462 - 2 F -0.427447 4.958718 0.365952 0.011095 -0.003699 0.018002 - 3 H 0.804238 1.785225 1.674654 -0.005545 0.012872 0.001729 - 4 H 0.767275 1.749105 -1.684137 0.001957 -0.012659 -0.006574 - 5 H -2.071835 1.350557 -0.012577 -0.004046 -0.012950 -0.003070 - 6 Cl 0.585895 -3.414389 0.295285 -0.000631 0.007133 0.000375 + 1 C -0.489491 1.054757 -0.685002 0.085409 0.064336 0.408354 + 2 F -0.004827 4.147491 1.527460 -0.008476 -0.119095 -0.083970 + 3 H 0.141558 1.950731 0.390847 -0.139711 -0.309321 -0.210213 + 4 H 0.538173 0.945699 -2.285248 0.017377 -0.043617 0.085216 + 5 H -2.086935 0.726627 -0.180822 0.234863 -0.034814 0.014117 + 6 Cl 0.497841 -1.201573 0.583184 -0.189462 0.442511 -0.213504 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.36 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.36 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 2 energy= -595.757644 + string: finished bead 2 energy= -595.253969 string: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61294545 1.02804929 -0.84380834 2.000 + 2 0.00910071 3.63122843 1.79248158 1.720 + 3 0.06924891 2.02769864 0.15390402 1.300 + 4 0.54261913 0.94260025 -2.28270486 1.300 + 5 -1.87030473 0.77957202 0.38571570 1.300 + 6 0.43173690 -0.88970777 0.57447080 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 19, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 1, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 8, 0 ) 0 + 6 ( 23, 0 ) 0 + number of -cosmo- surface points = 87 + molecular surface = 84.791 angstrom**2 + molecular volume = 52.879 angstrom**3 + G(cav/disp) = 1.284 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -109956,31 +76611,6 @@ string: finished bead 2 energy= -595.757644 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24248255 2.21981594 0.01857353 2.000 - 2 -0.13984076 4.98925005 0.87886904 1.720 - 3 0.80413403 1.78530025 1.67536331 1.300 - 4 0.75025456 1.74705708 -1.74876225 1.300 - 5 -2.12112788 1.34486006 -0.05261863 1.300 - 6 0.61378992 -3.16303177 0.35519656 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 169 ) 169 - 2 ( 24, 371 ) 371 - 3 ( 10, 121 ) 121 - 4 ( 10, 149 ) 149 - 5 ( 14, 140 ) 140 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.769 angstrom**2 - molecular volume = 55.349 angstrom**3 - G(cav/disp) = 1.309 kcal/mol ...... end of -cosmo- initialization ...... @@ -110016,7 +76646,7 @@ string: finished bead 2 energy= -595.757644 - Forming initial guess at 240.7s + Forming initial guess at 219.2s Loading old vectors from job with title : @@ -110024,7 +76654,7 @@ string: finished bead 2 energy= -595.757644 F-CH3-Cl- NEB calculations - Starting SCF solution at 240.7s + Starting SCF solution at 219.2s @@ -110037,298 +76667,293 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7315761174 1.54D-02 4.61D-03 236.2 - 2 -595.7315913489 5.05D-04 1.82D-04 236.3 - 3 -595.7315911064 7.59D-05 2.44D-05 236.4 - 4 -595.7315912321 1.16D-05 4.36D-06 236.5 - 5 -595.7315911664 2.38D-06 6.85D-07 236.5 - 6 -595.7315912739 6.22D-07 2.04D-07 236.6 + 1 -594.8702848046 2.01D+00 6.01D-01 219.2 + 2 -595.0183302163 1.12D+00 4.48D-01 219.3 + 3 -595.0389098071 3.66D-01 1.27D-01 219.4 + 4 -595.0414060439 3.37D-02 1.62D-02 219.4 + 5 -595.0416331532 1.03D-03 5.02D-04 219.6 + 6 -595.0416333311 1.06D-04 6.23D-05 219.8 + 7 -595.0416333322 1.47D-05 8.47D-06 220.0 + 8 -595.0416333343 2.11D-06 1.15D-06 220.2 + 9 -595.0416333313 3.06D-07 1.54D-07 220.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7315912739 - (electrostatic) solvation energy = 595.7315912739 (******** kcal/mol) + sol phase energy = -595.0416333313 + (electrostatic) solvation energy = 595.0416333313 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.731591273919 - One-electron energy = -1004.090208417825 - Two-electron energy = 319.631598260967 - Nuclear repulsion energy = 82.144248800022 - COSMO energy = 6.582770082918 + Total SCF energy = -595.041633331294 + One-electron energy = -1084.729736512230 + Two-electron energy = 359.944254524639 + Nuclear repulsion energy = 122.508326648945 + COSMO energy = 7.235522007352 - Time for solution = 0.5s + Time for solution = 1.1s Final eigenvalues ----------------- 1 - 1 -103.9724 - 2 -26.0849 - 3 -11.2284 - 4 -10.3614 - 5 -7.8242 - 6 -7.8241 - 7 -7.8241 - 8 -1.4914 - 9 -0.9507 - 10 -0.9179 - 11 -0.6478 - 12 -0.6224 - 13 -0.5767 - 14 -0.5078 - 15 -0.4964 - 16 -0.3631 - 17 -0.3629 - 18 -0.3571 - 19 0.2771 - 20 0.3079 - 21 0.3585 - 22 0.3832 - 23 0.7425 - 24 0.8662 - 25 0.8735 - 26 0.8989 - 27 0.9631 - 28 0.9692 + 1 -104.0492 + 2 -25.8338 + 3 -11.0486 + 4 -10.4674 + 5 -7.9329 + 6 -7.9238 + 7 -7.9229 + 8 -1.3793 + 9 -1.2763 + 10 -0.8505 + 11 -0.7629 + 12 -0.6672 + 13 -0.5124 + 14 -0.4193 + 15 -0.3871 + 16 -0.3727 + 17 -0.3515 + 18 -0.2627 + 19 0.2978 + 20 0.3724 + 21 0.4033 + 22 0.5718 + 23 0.7406 + 24 0.8104 + 25 0.8287 + 26 0.8618 + 27 0.8912 + 28 1.2091 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.491410D+00 - MO Center= -7.6D-02, 2.5D+00, 4.4D-01, r^2= 4.2D-01 + Vector 8 Occ=2.000000D+00 E=-1.379337D+00 + MO Center= -5.2D-02, 5.8D-01, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.782625 2 F s 10 -0.246654 2 F s - 11 0.235244 2 F s + 15 0.376512 2 F s 6 0.373437 1 C s + 30 0.337871 6 Cl s 26 -0.269373 6 Cl s - Vector 9 Occ=2.000000D+00 E=-9.506817D-01 - MO Center= 2.1D-01, -9.4D-01, 1.5D-01, r^2= 2.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.276320D+00 + MO Center= -5.5D-03, 1.4D+00, 6.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.475583 6 Cl s 34 0.477811 6 Cl s - 26 -0.397672 6 Cl s 6 0.284059 1 C s + 15 0.694559 2 F s 6 -0.276304 1 C s + 30 -0.256871 6 Cl s 10 -0.216538 2 F s + 11 0.198609 2 F s 26 0.198826 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.178595D-01 - MO Center= 6.0D-03, 4.6D-01, 9.2D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-8.505309D-01 + MO Center= 5.8D-02, 8.1D-02, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.512547 1 C s 34 -0.304115 6 Cl s - 30 -0.283052 6 Cl s 26 0.241051 6 Cl s - 15 -0.215687 2 F s 2 0.185199 1 C s - 1 -0.175372 1 C s + 34 0.588249 6 Cl s 6 -0.533828 1 C s + 30 0.401432 6 Cl s 26 -0.322702 6 Cl s + 15 0.178831 2 F s 19 -0.174464 3 H s - Vector 11 Occ=2.000000D+00 E=-6.477658D-01 - MO Center= -9.6D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-7.628559D-01 + MO Center= -1.4D-01, 3.3D-01, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.253008 1 C pz 17 -0.245053 2 F py - 18 0.222382 2 F pz 13 -0.217596 2 F py - 9 0.206877 1 C pz 14 0.206773 2 F pz - 16 0.171983 2 F px 19 0.160006 3 H s - 12 0.158344 2 F px + 3 0.255543 1 C px 5 -0.236513 1 C pz + 7 0.233093 1 C px 9 -0.202473 1 C pz + 21 0.202545 4 H s 31 0.200496 6 Cl px + 23 -0.197805 5 H s 33 -0.172048 6 Cl pz - Vector 12 Occ=2.000000D+00 E=-6.224294D-01 - MO Center= -1.3D-01, 1.9D+00, 1.6D-01, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-6.672388D-01 + MO Center= -4.2D-02, 3.6D-01, 6.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.343305 2 F px 12 0.314672 2 F px - 7 0.238994 1 C px 3 0.230582 1 C px - 18 -0.206799 2 F pz 14 -0.189566 2 F pz + 34 0.251281 6 Cl s 31 0.243943 6 Cl px + 4 0.242214 1 C py 33 0.237932 6 Cl pz + 19 0.185727 3 H s 8 0.184545 1 C py + 15 -0.175217 2 F s 6 -0.172626 1 C s - Vector 13 Occ=2.000000D+00 E=-5.766621D-01 - MO Center= -7.0D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.123951D-01 + MO Center= -9.9D-02, 1.2D-01, -4.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.353034 2 F pz 17 0.340850 2 F py - 14 0.304047 2 F pz 13 0.283465 2 F py - 4 -0.226600 1 C py 8 -0.167992 1 C py - 16 0.156799 2 F px + 32 0.425535 6 Cl py 34 -0.244581 6 Cl s + 36 0.245667 6 Cl py 4 -0.213876 1 C py + 33 -0.210642 6 Cl pz 28 -0.197428 6 Cl py + 5 0.184223 1 C pz 9 0.182815 1 C pz + 24 -0.157105 5 H s 22 -0.154833 4 H s - Vector 14 Occ=2.000000D+00 E=-5.077837D-01 - MO Center= -1.7D-01, 1.8D+00, 8.3D-02, r^2= 1.8D+00 + Vector 14 Occ=2.000000D+00 E=-4.192802D-01 + MO Center= 1.0D-01, 6.3D-01, 4.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.394321 2 F px 12 0.333903 2 F px - 3 -0.249942 1 C px 18 -0.219970 2 F pz - 24 0.212902 5 H s 22 -0.210242 4 H s - 23 0.188526 5 H s 14 -0.186097 2 F pz - 21 -0.185151 4 H s + 33 0.384193 6 Cl pz 18 0.378325 2 F pz + 37 0.355057 6 Cl pz 14 0.313510 2 F pz + 36 0.233894 6 Cl py 29 -0.175896 6 Cl pz + 32 0.174303 6 Cl py 22 0.159587 4 H s - Vector 15 Occ=2.000000D+00 E=-4.963781D-01 - MO Center= 8.7D-03, 1.8D+00, 3.8D-01, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-3.870643D-01 + MO Center= 4.0D-02, 1.4D+00, 7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.306431 2 F pz 17 0.291404 2 F py - 14 -0.261213 2 F pz 5 0.239520 1 C pz - 13 0.239965 2 F py 19 0.219739 3 H s - 16 -0.210648 2 F px 12 -0.178601 2 F px - 20 0.170427 3 H s 9 0.157096 1 C pz + 16 0.520538 2 F px 12 0.417678 2 F px + 20 0.303002 3 H s 31 -0.278589 6 Cl px + 35 -0.279493 6 Cl px 24 -0.169784 5 H s + 6 -0.160369 1 C s 18 -0.156495 2 F pz - Vector 16 Occ=2.000000D+00 E=-3.631476D-01 - MO Center= 3.2D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.727370D-01 + MO Center= 1.8D-02, 1.6D+00, 8.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.546511 6 Cl pz 33 0.516878 6 Cl pz - 29 -0.247461 6 Cl pz 35 0.187685 6 Cl px - 31 0.177602 6 Cl px + 17 0.586041 2 F py 13 0.459666 2 F py + 6 0.166753 1 C s 33 0.164718 6 Cl pz + 32 0.163846 6 Cl py 18 -0.151177 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.628655D-01 - MO Center= 3.2D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.515376D-01 + MO Center= -5.4D-03, 4.3D-01, 3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.550869 6 Cl px 31 0.521287 6 Cl px - 27 -0.249524 6 Cl px 37 -0.184795 6 Cl pz - 33 -0.174777 6 Cl pz + 35 0.447047 6 Cl px 31 0.409641 6 Cl px + 16 0.337266 2 F px 7 -0.267963 1 C px + 12 0.265691 2 F px 3 -0.223038 1 C px + 37 -0.191243 6 Cl pz 27 -0.185901 6 Cl px + 23 0.165895 5 H s 33 -0.163367 6 Cl pz - Vector 18 Occ=2.000000D+00 E=-3.570833D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 + Vector 18 Occ=2.000000D+00 E=-2.627251D-01 + MO Center= -3.0D-02, 8.8D-01, 3.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.572736 6 Cl py 32 0.547087 6 Cl py - 28 -0.261074 6 Cl py + 18 0.414176 2 F pz 6 0.368974 1 C s + 36 -0.342654 6 Cl py 14 0.315074 2 F pz + 8 0.269730 1 C py 4 0.262638 1 C py + 7 0.259316 1 C px 9 0.250944 1 C pz + 32 -0.250411 6 Cl py 17 0.207701 2 F py - Vector 19 Occ=0.000000D+00 E= 2.771362D-01 - MO Center= -6.9D-02, 1.4D+00, 1.6D-01, r^2= 1.9D+00 + Vector 19 Occ=0.000000D+00 E= 2.977773D-01 + MO Center= -2.4D-01, 4.0D-01, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.889542 3 H s 8 0.830033 1 C py - 15 -0.440667 2 F s 17 0.387676 2 F py - 9 -0.372517 1 C pz 4 0.342579 1 C py - 7 -0.326734 1 C px 13 0.219840 2 F py - 6 -0.209230 1 C s 18 0.173197 2 F pz + 6 2.070525 1 C s 22 -1.309229 4 H s + 24 -1.191840 5 H s 9 -0.347329 1 C pz + 37 0.320366 6 Cl pz 34 -0.275330 6 Cl s + 8 -0.268639 1 C py 7 -0.194883 1 C px + 30 0.184731 6 Cl s 20 0.165401 3 H s - Vector 20 Occ=0.000000D+00 E= 3.078736D-01 - MO Center= -2.4D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.724360D-01 + MO Center= 5.3D-02, -1.4D-01, 9.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.138733 1 C s 22 -1.272155 4 H s - 24 -1.219220 5 H s 20 -0.643077 3 H s - 8 -0.395054 1 C py 9 -0.321054 1 C pz - 1 -0.168151 1 C s + 6 2.633168 1 C s 34 -2.287914 6 Cl s + 36 -1.459649 6 Cl py 9 1.186183 1 C pz + 37 1.139963 6 Cl pz 8 -1.089497 1 C py + 35 0.838328 6 Cl px 7 0.685217 1 C px + 20 -0.566799 3 H s 22 0.313360 4 H s - Vector 21 Occ=0.000000D+00 E= 3.584867D-01 - MO Center= -3.7D-01, 8.4D-01, -4.0D-01, r^2= 2.6D+00 + Vector 21 Occ=0.000000D+00 E= 4.032871D-01 + MO Center= -4.8D-01, 3.6D-01, -4.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.461831 5 H s 22 1.396779 4 H s - 7 -1.149584 1 C px 9 0.659444 1 C pz - 3 -0.281093 1 C px 5 0.162124 1 C pz - 8 -0.162279 1 C py + 24 2.615339 5 H s 22 -2.258192 4 H s + 7 1.670697 1 C px 9 -1.522317 1 C pz + 34 -0.321635 6 Cl s 3 0.185802 1 C px + 5 -0.162212 1 C pz 36 -0.151654 6 Cl py - Vector 22 Occ=0.000000D+00 E= 3.832410D-01 - MO Center= 2.7D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 5.718370D-01 + MO Center= 3.6D-02, 4.8D-01, -1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.830906 3 H s 9 -1.198136 1 C pz - 7 -0.652018 1 C px 6 -0.636157 1 C s - 22 -0.613265 4 H s 24 -0.613694 5 H s - 8 -0.404362 1 C py 15 0.335244 2 F s - 17 -0.292161 2 F py 5 -0.244964 1 C pz + 20 3.720402 3 H s 6 -2.312124 1 C s + 8 -1.557155 1 C py 9 -1.042809 1 C pz + 15 -0.711151 2 F s 30 -0.630938 6 Cl s + 7 -0.593387 1 C px 36 -0.378105 6 Cl py + 17 0.229338 2 F py 18 0.222266 2 F pz - Vector 23 Occ=0.000000D+00 E= 7.424780D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 + Vector 23 Occ=0.000000D+00 E= 7.406281D-01 + MO Center= -6.5D-02, 1.9D-01, -1.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.741802 6 Cl s 34 -1.598600 6 Cl s - 26 -0.417571 6 Cl s 6 -0.329802 1 C s - 4 -0.248359 1 C py 32 -0.219893 6 Cl py - 36 0.209677 6 Cl py 8 0.179225 1 C py - 20 0.170970 3 H s + 36 -0.857707 6 Cl py 20 0.803044 3 H s + 37 0.734637 6 Cl pz 24 0.689651 5 H s + 33 -0.648464 6 Cl pz 34 -0.564335 6 Cl s + 32 0.540916 6 Cl py 6 -0.533648 1 C s + 9 -0.468404 1 C pz 35 0.465762 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.662491D-01 - MO Center= 2.7D-01, -1.3D+00, 1.8D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.104205D-01 + MO Center= 1.0D-01, -4.6D-01, 2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.899511 6 Cl px 35 -0.827587 6 Cl px - 33 -0.721579 6 Cl pz 37 0.663998 6 Cl pz - 7 -0.395278 1 C px 9 0.335164 1 C pz - 27 -0.261721 6 Cl px 21 0.247290 4 H s - 29 0.209946 6 Cl pz 23 -0.201052 5 H s + 20 0.965480 3 H s 32 -0.850231 6 Cl py + 35 0.787582 6 Cl px 34 -0.742274 6 Cl s + 31 -0.677624 6 Cl px 36 0.628335 6 Cl py + 30 0.424303 6 Cl s 8 -0.355254 1 C py + 6 -0.352903 1 C s 37 0.336829 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.734875D-01 - MO Center= 2.7D-01, -1.4D+00, 1.4D-01, r^2= 2.7D+00 + Vector 25 Occ=0.000000D+00 E= 8.286711D-01 + MO Center= 5.9D-01, -5.2D-01, -1.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.920133 6 Cl pz 37 -0.853437 6 Cl pz - 31 0.737258 6 Cl px 35 -0.682760 6 Cl px - 9 -0.466996 1 C pz 7 -0.346646 1 C px - 29 -0.267183 6 Cl pz 20 0.243392 3 H s - 27 -0.214141 6 Cl px 19 0.201348 3 H s + 34 1.334402 6 Cl s 37 -0.931518 6 Cl pz + 20 -0.866381 3 H s 30 -0.854660 6 Cl s + 31 -0.822017 6 Cl px 35 0.725051 6 Cl px + 8 0.667093 1 C py 22 -0.564252 4 H s + 33 0.522240 6 Cl pz 32 0.385392 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.989420D-01 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.618464D-01 + MO Center= -2.1D-01, -7.4D-02, 5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.082954 6 Cl py 36 -0.974044 6 Cl py - 4 -0.449551 1 C py 8 0.343443 1 C py - 28 -0.315822 6 Cl py 6 -0.262995 1 C s - 20 0.174035 3 H s 19 0.162527 3 H s + 34 2.642569 6 Cl s 20 -1.755810 3 H s + 30 -1.539685 6 Cl s 24 -1.007562 5 H s + 8 0.907881 1 C py 36 0.880681 6 Cl py + 33 -0.697532 6 Cl pz 35 -0.687067 6 Cl px + 6 0.617428 1 C s 15 0.298307 2 F s - Vector 27 Occ=0.000000D+00 E= 9.631096D-01 - MO Center= -1.6D-01, 9.4D-01, -1.5D-01, r^2= 2.7D+00 + Vector 27 Occ=0.000000D+00 E= 8.912389D-01 + MO Center= -8.9D-03, 6.0D-01, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.212495 1 C pz 7 0.854411 1 C px - 5 -0.631310 1 C pz 3 -0.468070 1 C px - 19 -0.469681 3 H s 37 -0.326724 6 Cl pz - 23 0.323233 5 H s 33 0.318912 6 Cl pz - 21 0.230550 4 H s 35 -0.220333 6 Cl px + 20 1.904836 3 H s 36 -0.732725 6 Cl py + 34 -0.660143 6 Cl s 7 0.641192 1 C px + 35 -0.518869 6 Cl px 22 -0.496551 4 H s + 15 -0.492820 2 F s 19 -0.489423 3 H s + 3 -0.397964 1 C px 24 -0.380428 5 H s - Vector 28 Occ=0.000000D+00 E= 9.692358D-01 - MO Center= -5.4D-02, 8.6D-01, 1.3D-01, r^2= 2.9D+00 + Vector 28 Occ=0.000000D+00 E= 1.209051D+00 + MO Center= -2.3D-01, 3.8D-01, -3.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.031273 1 C px 9 -0.771949 1 C pz - 3 -0.594041 1 C px 21 -0.484712 4 H s - 5 0.438640 1 C pz 23 0.430366 5 H s - 35 -0.380630 6 Cl px 31 0.368547 6 Cl px - 37 0.274516 6 Cl pz 33 -0.266712 6 Cl pz + 34 2.632069 6 Cl s 8 1.505311 1 C py + 36 1.247791 6 Cl py 9 -0.966437 1 C pz + 20 -0.870959 3 H s 30 -0.860324 6 Cl s + 37 -0.856793 6 Cl pz 4 -0.729136 1 C py + 22 -0.732079 4 H s 6 -0.675352 1 C s center of mass -------------- - x = 0.22214308 y = 0.22805033 z = 0.42344532 + x = 0.09634067 y = 0.78258748 z = 0.61255249 moments of inertia (a.u.) ------------------ - 899.063093073981 91.206363313765 1.106893884718 - 91.206363313765 29.233825537746 -37.715161179325 - 1.106893884718 -37.715161179325 903.029341051501 + 314.936235660407 26.380057713304 -9.153361981482 + 26.380057713304 74.879442642424 -60.752742462713 + -9.153361981482 -60.752742462713 268.486241555320 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.50 1.06 1.32 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.05 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 1 C 6 7.13 1.99 0.40 2.11 1.08 1.55 + 2 F 9 9.80 1.98 0.42 2.50 1.55 3.34 + 3 H 1 0.56 0.55 0.01 + 4 H 1 0.73 0.49 0.23 + 5 H 1 0.75 0.52 0.23 + 6 Cl 17 17.03 2.00 1.96 5.91 1.12 3.21 0.89 1.95 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -110337,19 +76962,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.630923 0.000000 7.154227 - 1 0 1 0 1.839800 0.000000 9.327823 - 1 0 0 1 -0.713610 0.000000 13.933586 + 1 1 0 0 -0.044623 0.000000 2.485324 + 1 0 1 0 -2.269422 0.000000 27.474190 + 1 0 0 1 -1.466882 0.000000 19.092403 - 2 2 0 0 -20.464606 0.000000 12.642030 - 2 1 1 0 2.233872 0.000000 -42.619596 - 2 1 0 1 -0.087174 0.000000 2.719946 - 2 0 2 0 -39.684166 0.000000 431.728285 - 2 0 1 1 -0.581284 0.000000 20.477064 - 2 0 0 2 -20.424527 0.000000 14.966345 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.655817 0.000000 9.220974 + 2 1 1 0 0.778722 0.000000 -10.819591 + 2 1 0 1 -1.634112 0.000000 5.517023 + 2 0 2 0 -31.082614 0.000000 144.078339 + 2 0 1 1 -4.502445 0.000000 43.147528 + 2 0 0 2 -22.374575 0.000000 44.182476 NWChem Gradients Module ----------------------- @@ -110366,41 +76988,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.242483 2.219816 0.018574 0.015951 -0.014879 -0.022594 - 2 F -0.139841 4.989250 0.878869 0.022351 0.022229 0.043375 - 3 H 0.804134 1.785300 1.675363 -0.032277 0.025012 0.000785 - 4 H 0.750255 1.747057 -1.748762 0.003179 -0.022789 -0.015811 - 5 H -2.121128 1.344860 -0.052619 -0.008250 -0.022890 -0.006823 - 6 Cl 0.613790 -3.163032 0.355197 -0.000954 0.013318 0.001068 + 1 C -0.612945 1.028049 -0.843808 0.241256 -0.054316 0.465551 + 2 F 0.009101 3.631228 1.792482 -0.019263 -0.123128 -0.141717 + 3 H 0.069249 2.027699 0.153904 -0.134081 -0.330067 -0.111738 + 4 H 0.542619 0.942600 -2.282705 0.017677 -0.043539 0.141036 + 5 H -1.870305 0.779572 0.385716 0.246991 -0.088887 0.014371 + 6 Cl 0.431737 -0.889708 0.574471 -0.352580 0.639937 -0.367503 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.40 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.41 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 3 energy= -595.731591 + string: finished bead 3 energy= -595.041633 string: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.70612145 0.92493888 -0.97322711 2.000 + 2 1.39828034 4.89817381 3.15609466 1.720 + 3 -0.12773548 2.64331359 0.15769894 1.300 + 4 0.56821744 0.94974236 -2.30893842 1.300 + 5 -2.04483860 0.72144583 0.43923013 1.300 + 6 0.81546816 -1.72113018 1.09485461 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 30, 0 ) 0 + 3 ( 11, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 11, 0 ) 0 + 6 ( 25, 0 ) 0 + number of -cosmo- surface points = 112 + molecular surface = 108.404 angstrom**2 + molecular volume = 66.815 angstrom**3 + G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -110409,31 +77057,6 @@ string: finished bead 3 energy= -595.731591 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21624751 1.98391207 -0.00169668 2.000 - 2 0.09859743 5.08513387 1.30459163 1.720 - 3 0.80189579 1.88528719 1.69590345 1.300 - 4 0.76708748 1.71937857 -1.78621536 1.300 - 5 -2.15866443 1.31473695 -0.06044784 1.300 - 6 0.59807770 -3.03836267 0.34686303 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 169 ) 169 - 2 ( 24, 387 ) 387 - 3 ( 8, 108 ) 108 - 4 ( 10, 152 ) 152 - 5 ( 14, 144 ) 144 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.510 angstrom**2 - molecular volume = 55.119 angstrom**3 - G(cav/disp) = 1.308 kcal/mol ...... end of -cosmo- initialization ...... @@ -110469,7 +77092,7 @@ string: finished bead 3 energy= -595.731591 - Forming initial guess at 241.7s + Forming initial guess at 220.5s Loading old vectors from job with title : @@ -110477,452 +77100,7 @@ string: finished bead 3 energy= -595.731591 F-CH3-Cl- NEB calculations - Starting SCF solution at 241.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.927D+04 #integrals = 1.745D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6830347348 1.30D-02 3.67D-03 237.2 - 2 -595.6830479525 2.51D-04 1.40D-04 237.3 - 3 -595.6830480707 3.41D-05 1.33D-05 237.4 - 4 -595.6830481803 4.72D-06 1.92D-06 237.4 - 5 -595.6830482980 1.35D-06 6.25D-07 237.5 - 6 -595.6830481763 6.33D-07 2.41D-07 237.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6830481763 - (electrostatic) solvation energy = 595.6830481763 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.683048176342 - One-electron energy = -1001.924877439041 - Two-electron energy = 318.776543928224 - Nuclear repulsion energy = 80.888045661167 - COSMO energy = 6.577239673307 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9783 - 2 -26.0185 - 3 -11.2450 - 4 -10.3674 - 5 -7.8303 - 6 -7.8300 - 7 -7.8300 - 8 -1.4099 - 9 -0.9628 - 10 -0.9206 - 11 -0.6354 - 12 -0.6020 - 13 -0.5007 - 14 -0.4958 - 15 -0.4674 - 16 -0.3678 - 17 -0.3674 - 18 -0.3565 - 19 0.1908 - 20 0.2992 - 21 0.3514 - 22 0.3677 - 23 0.7414 - 24 0.8564 - 25 0.8613 - 26 0.9181 - 27 0.9577 - 28 0.9593 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.409918D+00 - MO Center= 4.9D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.799088 2 F s 10 -0.250116 2 F s - 11 0.237666 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.627785D-01 - MO Center= 1.7D-01, -6.8D-01, 1.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.447079 6 Cl s 34 0.439033 6 Cl s - 26 -0.371546 6 Cl s 6 0.337838 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.206376D-01 - MO Center= 4.7D-02, 1.1D-01, 8.0D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.493055 1 C s 34 -0.357169 6 Cl s - 30 -0.327931 6 Cl s 26 0.280145 6 Cl s - 2 0.184223 1 C s 1 -0.169930 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.354412D-01 - MO Center= -1.9D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316005 1 C pz 9 0.235494 1 C pz - 19 0.223505 3 H s 17 -0.207241 2 F py - 13 -0.183976 2 F py 3 0.180201 1 C px - 20 0.153752 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.019627D-01 - MO Center= -1.9D-01, 1.1D+00, -1.0D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321316 1 C px 7 0.266725 1 C px - 21 0.210007 4 H s 23 -0.209871 5 H s - 5 -0.189089 1 C pz 9 -0.157261 1 C pz - 16 0.157093 2 F px 22 0.152120 4 H s - 24 -0.152639 5 H s - - Vector 13 Occ=2.000000D+00 E=-5.006883D-01 - MO Center= 3.9D-02, 2.4D+00, 6.0D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.499700 2 F pz 14 0.425021 2 F pz - 16 0.268401 2 F px 12 0.228607 2 F px - 8 -0.155093 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.958226D-01 - MO Center= 1.1D-02, 2.5D+00, 5.7D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.511658 2 F px 12 0.435307 2 F px - 18 -0.283779 2 F pz 14 -0.241322 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.673928D-01 - MO Center= 6.8D-02, 1.9D+00, 5.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482252 2 F py 13 0.400511 2 F py - 8 -0.181918 1 C py 5 0.154460 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.677701D-01 - MO Center= 3.1D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.514313 6 Cl pz 33 0.489801 6 Cl pz - 35 0.266075 6 Cl px 31 0.253211 6 Cl px - 29 -0.234136 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.674189D-01 - MO Center= 3.1D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.514747 6 Cl px 31 0.490601 6 Cl px - 37 -0.262265 6 Cl pz 33 -0.249993 6 Cl pz - 27 -0.234451 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.565425D-01 - MO Center= 3.0D-01, -1.2D+00, 2.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.562024 6 Cl py 32 0.527778 6 Cl py - 28 -0.252286 6 Cl py 17 -0.187314 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.908240D-01 - MO Center= -1.0D-01, 1.3D+00, 9.3D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.695345 1 C py 4 0.413911 1 C py - 17 0.355132 2 F py 15 -0.292087 2 F s - 13 0.226696 2 F py 20 0.219426 3 H s - 18 0.199594 2 F pz 6 0.159041 1 C s - 7 -0.159649 1 C px 36 0.153754 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 2.992182D-01 - MO Center= -2.3D-01, 8.0D-01, -2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.151604 1 C s 24 -1.203390 5 H s - 22 -1.195325 4 H s 20 -0.783882 3 H s - 8 -0.360376 1 C py 9 -0.216696 1 C pz - 1 -0.161422 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.514339D-01 - MO Center= -3.5D-01, 8.1D-01, -4.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.477966 4 H s 24 -1.468568 5 H s - 7 -1.179025 1 C px 9 0.698559 1 C pz - 3 -0.270469 1 C px 5 0.160321 1 C pz - 8 -0.157834 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.677078D-01 - MO Center= 3.0D-01, 9.6D-01, 6.9D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.037010 3 H s 9 -1.313246 1 C pz - 7 -0.748502 1 C px 24 -0.714713 5 H s - 22 -0.710208 4 H s 6 -0.480379 1 C s - 5 -0.238605 1 C pz 8 -0.213646 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.413612D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.749341 6 Cl s 34 -1.601750 6 Cl s - 26 -0.419780 6 Cl s 6 -0.269857 1 C s - 32 -0.257155 6 Cl py 36 0.249174 6 Cl py - 4 -0.201585 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.564242D-01 - MO Center= 2.3D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.845034 6 Cl px 35 -0.768027 6 Cl px - 33 -0.713825 6 Cl pz 37 0.649198 6 Cl pz - 7 -0.474483 1 C px 9 0.424803 1 C pz - 21 0.283767 4 H s 27 -0.246497 6 Cl px - 23 -0.226144 5 H s 29 0.208203 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.613316D-01 - MO Center= 2.2D-01, -1.1D+00, 8.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.865270 6 Cl pz 37 -0.791931 6 Cl pz - 31 0.710003 6 Cl px 35 -0.650009 6 Cl px - 9 -0.577759 1 C pz 7 -0.451966 1 C px - 20 0.271500 3 H s 19 0.258126 3 H s - 29 -0.251994 6 Cl pz 27 -0.206768 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.181210D-01 - MO Center= 2.4D-01, -1.2D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.138194 6 Cl py 36 -1.062790 6 Cl py - 28 -0.328901 6 Cl py 4 -0.265151 1 C py - 6 -0.214464 1 C s 21 0.201821 4 H s - 19 0.200456 3 H s 23 0.199656 5 H s - 30 0.186797 6 Cl s 31 -0.186526 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.576959D-01 - MO Center= 5.3D-02, 6.2D-01, -5.9D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.316757 1 C px 3 -0.727844 1 C px - 35 -0.544470 6 Cl px 31 0.522626 6 Cl px - 23 0.508473 5 H s 9 0.352295 1 C pz - 19 -0.272142 3 H s 24 0.168642 5 H s - 5 -0.161232 1 C pz 36 -0.158397 6 Cl py - - Vector 28 Occ=0.000000D+00 E= 9.592603D-01 - MO Center= -1.9D-01, 5.8D-01, 3.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.368970 1 C pz 5 -0.721960 1 C pz - 37 -0.549997 6 Cl pz 33 0.526384 6 Cl pz - 21 0.496697 4 H s 19 -0.300618 3 H s - 7 -0.184560 1 C px 4 0.182519 1 C py - 22 0.176834 4 H s 20 -0.167782 3 H s - - - center of mass - -------------- - x = 0.28406742 y = 0.27722858 z = 0.53256804 - - moments of inertia (a.u.) - ------------------ - 887.415838631362 64.607888984258 0.613616183726 - 64.607888984258 36.716168184095 -79.002884570691 - 0.613616183726 -79.002884570691 877.948334178428 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.27 - 5 H 1 0.75 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.729667 0.000000 9.167532 - 1 0 1 0 1.158281 0.000000 10.936915 - 1 0 0 1 -1.033347 0.000000 17.477056 - - 2 2 0 0 -20.133688 0.000000 12.340211 - 2 1 1 0 1.594232 0.000000 -28.961033 - 2 1 0 1 -0.199327 0.000000 4.806775 - 2 0 2 0 -41.855643 0.000000 421.519835 - 2 0 1 1 -2.271569 0.000000 41.816396 - 2 0 0 2 -20.655150 0.000000 23.433296 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.216248 1.983912 -0.001697 -0.010201 -0.048102 -0.029832 - 2 F 0.098597 5.085134 1.304592 0.023465 0.030755 0.048130 - 3 H 0.801896 1.885287 1.695903 -0.005625 0.040524 -0.000253 - 4 H 0.767087 1.719379 -1.786215 0.001661 -0.018408 -0.012421 - 5 H -2.158664 1.314737 -0.060448 -0.008319 -0.019463 -0.007334 - 6 Cl 0.598078 -3.038363 0.346863 -0.000981 0.014695 0.001709 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- -string: finished bead 4 energy= -595.683048 - string: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18772938 1.70668945 -0.02281450 2.000 - 2 0.31378281 5.17443488 1.69284697 1.720 - 3 0.78247886 2.03840342 1.69626761 1.300 - 4 0.77924670 1.70588698 -1.80430455 1.300 - 5 -2.17558660 1.30012731 -0.06079839 1.300 - 6 0.58002091 -2.91305360 0.33451657 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 155 ) 155 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 158 ) 158 - 5 ( 14, 144 ) 144 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.102 angstrom**2 - molecular volume = 54.761 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 242.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 242.7s + Starting SCF solution at 220.5s @@ -110936,1377 +77114,38 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.757D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6455433581 1.24D-02 3.49D-03 238.2 - 2 -595.6455579148 3.26D-04 2.05D-04 238.3 - 3 -595.6455584533 5.47D-05 3.37D-05 238.4 - 4 -595.6455583093 8.55D-06 3.80D-06 238.4 - 5 -595.6455583211 1.32D-06 8.00D-07 238.5 - 6 -595.6455583452 2.98D-07 2.40D-07 238.6 + 1 -595.3641226543 2.26D+00 1.03D+00 220.5 + 2 -595.5034583130 1.20D+00 6.04D-01 220.6 + 3 -595.5264345317 4.92D-01 2.22D-01 220.7 + 4 -595.5318634879 2.59D-01 1.31D-01 220.8 + 5 -595.5328904214 3.01D-02 6.76D-03 220.9 + 6 -595.5330150607 1.38D-03 5.72D-04 221.0 + 7 -595.5330155192 2.68D-04 1.57D-04 221.2 + 8 -595.5330155386 5.90D-05 3.74D-05 221.5 + 9 -595.5330155356 1.34D-05 8.75D-06 221.7 + 10 -595.5330155396 3.09D-06 2.04D-06 221.9 + 11 -595.5330155433 7.16D-07 4.66D-07 222.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6455583452 - (electrostatic) solvation energy = 595.6455583452 (******** kcal/mol) + sol phase energy = -595.5330155433 + (electrostatic) solvation energy = 595.5330155433 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.645558345184 - One-electron energy = -1001.225024256402 - Two-electron energy = 318.607026556017 - Nuclear repulsion energy = 80.473363524599 - COSMO energy = 6.499075830602 + Total SCF energy = -595.533015543315 + One-electron energy = -1011.527988665010 + Two-electron energy = 323.606769638021 + Nuclear repulsion energy = 85.715638387997 + COSMO energy = 6.672565095676 - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9990 - 2 -25.9212 - 3 -11.2555 - 4 -10.3882 - 5 -7.8513 - 6 -7.8504 - 7 -7.8504 - 8 -1.3286 - 9 -0.9864 - 10 -0.9245 - 11 -0.6324 - 12 -0.6163 - 13 -0.4324 - 14 -0.4309 - 15 -0.4222 - 16 -0.3823 - 17 -0.3820 - 18 -0.3515 - 19 0.1382 - 20 0.2950 - 21 0.3483 - 22 0.3796 - 23 0.7400 - 24 0.8382 - 25 0.8398 - 26 0.9231 - 27 0.9522 - 28 0.9618 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.328597D+00 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812642 2 F s 10 -0.251432 2 F s - 11 0.234002 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.864294D-01 - MO Center= 1.6D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.458212 6 Cl s 34 0.432309 6 Cl s - 26 -0.376611 6 Cl s 6 0.336126 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.245220D-01 - MO Center= 2.9D-02, 1.0D-01, 4.0D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.505844 1 C s 34 -0.357581 6 Cl s - 30 -0.320995 6 Cl s 26 0.274899 6 Cl s - 2 0.195177 1 C s 1 -0.175388 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.323960D-01 - MO Center= 2.2D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344885 1 C pz 9 0.261696 1 C pz - 19 0.245961 3 H s 3 0.191627 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.163008D-01 - MO Center= -2.1D-01, 8.6D-01, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349604 1 C px 7 0.259930 1 C px - 23 -0.231050 5 H s 21 0.228768 4 H s - 5 -0.201805 1 C pz 24 -0.165432 5 H s - 22 0.163184 4 H s 9 -0.150098 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.324413D-01 - MO Center= 1.7D-01, 1.3D+00, 5.8D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.374945 2 F pz 14 0.310459 2 F pz - 32 0.282512 6 Cl py 36 0.250356 6 Cl py - 16 0.230403 2 F px 8 -0.223841 1 C py - 12 0.190762 2 F px 17 0.157537 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.308927D-01 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.526270 2 F px 12 0.433682 2 F px - 18 -0.334848 2 F pz 14 -0.276016 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.222124D-01 - MO Center= 1.7D-01, 1.9D+00, 7.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.405521 2 F py 13 0.335144 2 F py - 18 -0.293792 2 F pz 14 -0.243021 2 F pz - 16 -0.236406 2 F px 36 0.202025 6 Cl py - 32 0.201000 6 Cl py 12 -0.195497 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.823220D-01 - MO Center= 3.0D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.534809 6 Cl pz 33 0.522882 6 Cl pz - 29 -0.248491 6 Cl pz 35 0.197770 6 Cl px - 31 0.192774 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.820356D-01 - MO Center= 3.0D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.535234 6 Cl px 31 0.524029 6 Cl px - 27 -0.248940 6 Cl px 37 -0.196293 6 Cl pz - 33 -0.192344 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.515175D-01 - MO Center= 2.5D-01, 3.2D-01, 4.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.458175 6 Cl py 32 0.412497 6 Cl py - 17 -0.382544 2 F py 13 -0.305091 2 F py - 28 -0.197612 6 Cl py 18 -0.167648 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.382223D-01 - MO Center= -5.6D-02, 9.4D-01, 7.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.713271 1 C py 4 0.440744 1 C py - 36 0.278298 6 Cl py 17 0.236543 2 F py - 32 0.181873 6 Cl py 18 0.169461 2 F pz - 15 -0.162098 2 F s 13 0.157961 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.949683D-01 - MO Center= -3.0D-01, 8.0D-01, -3.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.132626 1 C s 24 -1.264856 5 H s - 22 -1.248455 4 H s 20 -0.588331 3 H s - 9 -0.331282 1 C pz 7 -0.188906 1 C px - 1 -0.160272 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.482742D-01 - MO Center= -3.5D-01, 7.9D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.543083 4 H s 24 -1.517135 5 H s - 7 -1.223153 1 C px 9 0.735610 1 C pz - 3 -0.263019 1 C px 8 -0.165555 1 C py - 5 0.157705 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.795824D-01 - MO Center= 3.6D-01, 1.0D+00, 8.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.127094 3 H s 9 -1.290161 1 C pz - 7 -0.736850 1 C px 24 -0.642643 5 H s - 22 -0.626467 4 H s 6 -0.593788 1 C s - 8 -0.243799 1 C py 5 -0.221509 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.400218D-01 - MO Center= 3.4D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743531 6 Cl s 34 -1.612152 6 Cl s - 26 -0.414275 6 Cl s 32 -0.334728 6 Cl py - 36 0.301255 6 Cl py 6 -0.211343 1 C s - 4 -0.158144 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.382039D-01 - MO Center= 1.6D-01, -9.8D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.081314 6 Cl pz 37 -0.968421 6 Cl pz - 9 -0.711156 1 C pz 29 -0.316024 6 Cl pz - 5 0.313169 1 C pz 21 -0.282841 4 H s - 19 0.230665 3 H s 22 -0.183500 4 H s - 20 0.158416 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.397658D-01 - MO Center= 2.7D-01, -9.6D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.065461 6 Cl px 35 -0.955662 6 Cl px - 7 -0.681728 1 C px 27 -0.311267 6 Cl px - 3 0.306865 1 C px 23 -0.302750 5 H s - 24 -0.196014 5 H s 32 0.191953 6 Cl py - 36 -0.173240 6 Cl py 19 0.166824 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.231344D-01 - MO Center= 1.7D-01, -9.2D-01, 7.1D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.172917 6 Cl py 32 1.120426 6 Cl py - 34 -0.476632 6 Cl s 30 0.434177 6 Cl s - 8 -0.318530 1 C py 21 0.317324 4 H s - 28 -0.317480 6 Cl py 23 0.305464 5 H s - 9 0.292206 1 C pz 7 0.187919 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.522464D-01 - MO Center= 9.4D-02, 3.6D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.231047 1 C px 3 -0.641755 1 C px - 35 -0.611419 6 Cl px 31 0.556183 6 Cl px - 9 -0.550181 1 C pz 23 0.441188 5 H s - 21 -0.387132 4 H s 5 0.285038 1 C pz - 37 0.283612 6 Cl pz 33 -0.258561 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.618290D-01 - MO Center= -1.0D-01, 2.4D-01, -8.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.277684 1 C pz 5 -0.662482 1 C pz - 37 -0.595826 6 Cl pz 7 0.580483 1 C px - 33 0.541370 6 Cl pz 19 -0.417324 3 H s - 3 -0.331859 1 C px 35 -0.287025 6 Cl px - 31 0.267770 6 Cl px 21 0.254706 4 H s - - - center of mass - -------------- - x = 0.33877914 y = 0.31894161 z = 0.62928912 - - moments of inertia (a.u.) - ------------------ - 879.406376419825 39.440485461619 -2.273823876974 - 39.440485461619 49.366455963446 -118.329988864803 - -2.273823876974 -118.329988864803 854.317825982196 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.67 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.840985 0.000000 10.944163 - 1 0 1 0 -0.023863 0.000000 12.332557 - 1 0 0 1 -1.487168 0.000000 20.616682 - - 2 2 0 0 -19.832860 0.000000 12.769479 - 2 1 1 0 0.448781 0.000000 -15.937505 - 2 1 0 1 -0.510320 0.000000 8.158394 - 2 0 2 0 -44.918823 0.000000 411.465172 - 2 0 1 1 -5.039144 0.000000 62.336907 - 2 0 0 2 -21.464220 0.000000 33.833559 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.187729 1.706689 -0.022815 -0.010868 -0.014494 -0.023579 - 2 F 0.313783 5.174435 1.692847 0.012919 0.010873 0.024688 - 3 H 0.782479 2.038403 1.696268 -0.000316 0.020085 0.004014 - 4 H 0.779247 1.705887 -1.804305 0.000314 -0.010580 -0.004553 - 5 H -2.175587 1.300127 -0.060798 -0.002674 -0.011576 -0.003505 - 6 Cl 0.580021 -2.913054 0.334517 0.000625 0.005692 0.002935 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- -string: finished bead 5 energy= -595.645558 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15747868 1.47685431 -0.02696948 2.000 - 2 0.56755013 5.18251662 2.13346294 1.720 - 3 0.75319549 2.18854295 1.68233200 1.300 - 4 0.77968179 1.70515380 -1.80516119 1.300 - 5 -2.17640232 1.29976515 -0.06067818 1.300 - 6 0.56664500 -2.74859415 0.32375262 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 161 ) 161 - 2 ( 26, 437 ) 437 - 3 ( 6, 62 ) 62 - 4 ( 11, 161 ) 161 - 5 ( 16, 152 ) 152 - 6 ( 28, 476 ) 476 - number of -cosmo- surface points = 107 - molecular surface = 89.751 angstrom**2 - molecular volume = 55.216 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 243.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 243.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.745D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6383981704 1.59D-02 4.06D-03 239.2 - 2 -595.6384290501 4.64D-04 2.57D-04 239.3 - 3 -595.6384290425 8.60D-05 5.60D-05 239.3 - 4 -595.6384291401 1.52D-05 1.01D-05 239.4 - 5 -595.6384291024 1.76D-06 1.03D-06 239.5 - 6 -595.6384291540 5.71D-07 1.99D-07 239.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6384291540 - (electrostatic) solvation energy = 595.6384291540 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.638429153996 - One-electron energy = -1002.707774546806 - Two-electron energy = 319.368111188906 - Nuclear repulsion energy = 81.246374181310 - COSMO energy = 6.454860022594 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0312 - 2 -25.8565 - 3 -11.2418 - 4 -10.4209 - 5 -7.8842 - 6 -7.8825 - 7 -7.8825 - 8 -1.2799 - 9 -1.0175 - 10 -0.9181 - 11 -0.6128 - 12 -0.6112 - 13 -0.4357 - 14 -0.4059 - 15 -0.4043 - 16 -0.3838 - 17 -0.3776 - 18 -0.3394 - 19 0.1317 - 20 0.2989 - 21 0.3487 - 22 0.4144 - 23 0.7361 - 24 0.8213 - 25 0.8241 - 26 0.9054 - 27 0.9565 - 28 0.9743 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279851D+00 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818733 2 F s 10 -0.251774 2 F s - 11 0.230633 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.017547D+00 - MO Center= 1.9D-01, -8.8D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496499 6 Cl s 34 0.448259 6 Cl s - 26 -0.403371 6 Cl s 6 0.295438 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.180768D-01 - MO Center= -1.7D-02, 2.9D-01, -5.3D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.554196 1 C s 34 -0.319607 6 Cl s - 30 -0.276994 6 Cl s 26 0.236749 6 Cl s - 2 0.201536 1 C s 1 -0.186683 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.127657D-01 - MO Center= -1.2D-01, 7.8D-01, -2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.296175 1 C px 5 -0.270207 1 C pz - 21 0.250105 4 H s 7 0.218367 1 C px - 9 -0.206820 1 C pz 23 -0.198238 5 H s - 22 0.180403 4 H s - - Vector 12 Occ=2.000000D+00 E=-6.112003D-01 - MO Center= -3.4D-02, 9.9D-01, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.287422 1 C pz 3 0.257987 1 C px - 9 0.236977 1 C pz 19 0.234996 3 H s - 7 0.206609 1 C px 23 -0.167577 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.356902D-01 - MO Center= 2.3D-01, -4.6D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458202 6 Cl py 36 0.420295 6 Cl py - 28 -0.218007 6 Cl py 8 -0.199806 1 C py - 17 0.170770 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.058850D-01 - MO Center= 3.0D-01, -1.3D+00, 2.1D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.501073 6 Cl pz 37 0.489812 6 Cl pz - 31 0.257875 6 Cl px 35 0.251972 6 Cl px - 29 -0.235901 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.042988D-01 - MO Center= 2.9D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504807 6 Cl px 35 0.493899 6 Cl px - 33 -0.261901 6 Cl pz 37 -0.256360 6 Cl pz - 27 -0.237535 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.837814D-01 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.545541 2 F px 12 0.438853 2 F px - 18 -0.318224 2 F pz 14 -0.256054 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.776055D-01 - MO Center= 3.0D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.475627 2 F pz 14 0.381192 2 F pz - 16 0.310328 2 F px 12 0.249969 2 F px - 17 -0.226529 2 F py 20 0.216167 3 H s - 13 -0.190227 2 F py 6 -0.165945 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.393956D-01 - MO Center= 2.8D-01, 1.8D+00, 8.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.507914 2 F py 13 0.405875 2 F py - 36 -0.279869 6 Cl py 32 -0.238366 6 Cl py - 6 0.218991 1 C s 18 0.217212 2 F pz - 14 0.171216 2 F pz 9 0.169107 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.317321D-01 - MO Center= -8.1D-03, 4.5D-01, 4.6D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771217 1 C py 36 0.444901 6 Cl py - 4 0.422597 1 C py 6 -0.278532 1 C s - 32 0.246638 6 Cl py 34 0.176810 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.988970D-01 - MO Center= -3.5D-01, 8.0D-01, -4.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.081609 1 C s 24 -1.328674 5 H s - 22 -1.298187 4 H s 9 -0.460847 1 C pz - 20 -0.405016 3 H s 7 -0.302433 1 C px - 1 -0.153779 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.487380D-01 - MO Center= -3.5D-01, 7.9D-01, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.559981 4 H s 24 -1.522825 5 H s - 7 -1.243884 1 C px 9 0.746731 1 C pz - 3 -0.255824 1 C px 8 -0.172687 1 C py - 5 0.153412 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.143787D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.151227 3 H s 9 -1.207129 1 C pz - 6 -0.771158 1 C s 7 -0.661446 1 C px - 22 -0.484865 4 H s 24 -0.487171 5 H s - 8 -0.374712 1 C py 15 -0.286710 2 F s - 17 0.262052 2 F py 5 -0.208650 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.360740D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.723129 6 Cl s 34 -1.629934 6 Cl s - 32 -0.422439 6 Cl py 26 -0.401673 6 Cl s - 36 0.341147 6 Cl py 6 -0.167068 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.212747D-01 - MO Center= 2.1D-01, -1.0D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053220 6 Cl pz 37 -0.942816 6 Cl pz - 9 -0.500454 1 C pz 31 0.331846 6 Cl px - 29 -0.307026 6 Cl pz 35 -0.296185 6 Cl px - 5 0.271620 1 C pz 19 0.261112 3 H s - 21 -0.185312 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.241117D-01 - MO Center= 2.6D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.042118 6 Cl px 35 -0.934213 6 Cl px - 7 -0.515305 1 C px 33 -0.345947 6 Cl pz - 37 0.310347 6 Cl pz 27 -0.303616 6 Cl px - 3 0.260958 1 C px 23 -0.261917 5 H s - 21 0.214632 4 H s 9 0.183489 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.053969D-01 - MO Center= 1.3D-01, -6.8D-01, 5.3D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.294043 6 Cl py 32 -1.053650 6 Cl py - 34 0.827683 6 Cl s 8 0.672616 1 C py - 30 -0.653589 6 Cl s 9 -0.308965 1 C pz - 21 -0.305791 4 H s 23 -0.294265 5 H s - 28 0.292930 6 Cl py 7 -0.240986 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.565270D-01 - MO Center= 9.1D-02, 3.4D-01, 1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.265643 1 C px 9 -0.656946 1 C pz - 3 -0.641020 1 C px 35 -0.597626 6 Cl px - 31 0.489203 6 Cl px 23 0.450694 5 H s - 21 -0.416215 4 H s 5 0.328660 1 C pz - 37 0.316762 6 Cl pz 33 -0.260470 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.742553D-01 - MO Center= -9.0D-02, 1.8D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.262451 1 C pz 5 -0.682454 1 C pz - 7 0.630716 1 C px 37 -0.604531 6 Cl pz - 33 0.490735 6 Cl pz 19 -0.420165 3 H s - 3 -0.371872 1 C px 35 -0.337925 6 Cl px - 31 0.277065 6 Cl px 21 0.261151 4 H s - - - center of mass - -------------- - x = 0.40670922 y = 0.36672610 z = 0.74423137 - - moments of inertia (a.u.) - ------------------ - 858.880543906394 11.513140831108 -8.579416988476 - 11.513140831108 70.267479033158 -160.163688140529 - -8.579416988476 -160.163688140529 812.996127309798 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.960815 0.000000 13.152519 - 1 0 1 0 -1.289002 0.000000 13.971137 - 1 0 0 1 -1.957132 0.000000 24.359637 - - 2 2 0 0 -19.858598 0.000000 14.418221 - 2 1 1 0 -1.206429 0.000000 -1.251442 - 2 1 0 1 -1.137975 0.000000 14.033539 - 2 0 2 0 -45.632140 0.000000 392.630644 - 2 0 1 1 -8.121064 0.000000 84.668598 - 2 0 0 2 -23.097891 0.000000 48.843739 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.157479 1.476854 -0.026969 -0.011746 0.015986 -0.019917 - 2 F 0.567550 5.182517 2.133463 0.001727 0.001146 0.003482 - 3 H 0.753195 2.188543 1.682332 0.007955 0.000189 0.012895 - 4 H 0.779682 1.705154 -1.805161 0.001334 -0.003301 -0.000371 - 5 H -2.176402 1.299765 -0.060678 -0.001859 -0.004797 0.000359 - 6 Cl 0.566645 -2.748594 0.323753 0.002590 -0.009223 0.003552 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 6 energy= -595.638429 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14444236 1.33209512 -0.02367368 2.000 - 2 0.91325812 5.07758593 2.66455351 1.720 - 3 0.72705517 2.27534721 1.65665266 1.300 - 4 0.76331741 1.68644953 -1.80115379 1.300 - 5 -2.17611755 1.29973356 -0.06124383 1.300 - 6 0.54012014 -2.59734562 0.33465470 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 169 ) 169 - 2 ( 28, 450 ) 450 - 3 ( 4, 34 ) 34 - 4 ( 11, 166 ) 166 - 5 ( 16, 159 ) 159 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 108 - molecular surface = 89.860 angstrom**2 - molecular volume = 55.330 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 244.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 244.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.894D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6450277745 1.40D-02 3.61D-03 240.2 - 2 -595.6450493100 5.12D-04 3.62D-04 240.3 - 3 -595.6450494762 1.01D-04 7.74D-05 240.3 - 4 -595.6450498185 1.94D-05 1.48D-05 240.4 - 5 -595.6450498449 1.48D-06 9.48D-07 240.5 - 6 -595.6450498974 5.40D-07 2.36D-07 240.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6450498974 - (electrostatic) solvation energy = 595.6450498974 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645049897383 - One-electron energy = -1004.611228878999 - Two-electron energy = 320.248109728002 - Nuclear repulsion energy = 82.260884003914 - COSMO energy = 6.457185249701 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8367 - 3 -11.2220 - 4 -10.4456 - 5 -7.9091 - 6 -7.9067 - 7 -7.9067 - 8 -1.2638 - 9 -1.0456 - 10 -0.9073 - 11 -0.6012 - 12 -0.5910 - 13 -0.4560 - 14 -0.4218 - 15 -0.4197 - 16 -0.3689 - 17 -0.3664 - 18 -0.3340 - 19 0.1463 - 20 0.3058 - 21 0.3504 - 22 0.4559 - 23 0.7332 - 24 0.8142 - 25 0.8168 - 26 0.8837 - 27 0.9614 - 28 0.9838 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.263756D+00 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819686 2 F s 10 -0.252006 2 F s - 11 0.230061 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.045606D+00 - MO Center= 1.9D-01, -8.9D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.511953 6 Cl s 34 0.442916 6 Cl s - 26 -0.412114 6 Cl s 6 0.284902 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.072746D-01 - MO Center= -3.5D-02, 3.2D-01, -2.1D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.582944 1 C s 34 -0.310124 6 Cl s - 30 -0.263609 6 Cl s 26 0.222984 6 Cl s - 2 0.193872 1 C s 1 -0.189150 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.012311D-01 - MO Center= -1.8D-01, 6.7D-01, -2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327679 1 C px 7 0.253107 1 C px - 21 0.228213 4 H s 23 -0.219794 5 H s - 5 -0.209198 1 C pz 22 0.172296 4 H s - 24 -0.167139 5 H s 9 -0.163015 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.910289D-01 - MO Center= 6.2D-02, 9.3D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316872 1 C pz 9 0.276577 1 C pz - 19 0.230666 3 H s 3 0.191733 1 C px - 7 0.166184 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.560154D-01 - MO Center= 2.1D-01, -7.0D-01, 2.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481344 6 Cl py 36 0.416556 6 Cl py - 28 -0.228294 6 Cl py 8 -0.206652 1 C py - 4 -0.176628 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.218328D-01 - MO Center= 2.9D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.506315 6 Cl pz 37 0.478059 6 Cl pz - 31 0.265656 6 Cl px 35 0.250758 6 Cl px - 29 -0.236531 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.196571D-01 - MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.510286 6 Cl px 35 0.482568 6 Cl px - 33 -0.270193 6 Cl pz 37 -0.255550 6 Cl pz - 27 -0.238232 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.689464D-01 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.569441 2 F px 12 0.454726 2 F px - 18 -0.288835 2 F pz 14 -0.231171 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.664104D-01 - MO Center= 4.8D-01, 2.6D+00, 1.4D+00, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.507039 2 F pz 14 0.401408 2 F pz - 16 0.284356 2 F px 17 -0.251349 2 F py - 12 0.226035 2 F px 13 -0.209038 2 F py - 20 0.156902 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.340310D-01 - MO Center= 4.1D-01, 2.1D+00, 1.2D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.509102 2 F py 13 0.411604 2 F py - 6 0.295121 1 C s 18 0.238793 2 F pz - 9 0.229967 1 C pz 20 -0.203575 3 H s - 14 0.191944 2 F pz 36 -0.176333 6 Cl py - 5 0.154211 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.463255D-01 - MO Center= 2.4D-02, 1.5D-01, 4.2D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.828889 1 C py 36 0.596287 6 Cl py - 6 -0.494773 1 C s 4 0.386895 1 C py - 34 0.296774 6 Cl s 32 0.283114 6 Cl py - 30 0.153850 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.057612D-01 - MO Center= -3.7D-01, 7.9D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.021950 1 C s 24 -1.363669 5 H s - 22 -1.330187 4 H s 9 -0.555544 1 C pz - 7 -0.376330 1 C px 20 -0.278218 3 H s - 8 0.199446 1 C py 30 0.150188 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.503503D-01 - MO Center= -3.4D-01, 7.8D-01, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553555 4 H s 24 -1.510323 5 H s - 7 -1.246355 1 C px 9 0.753074 1 C pz - 3 -0.249233 1 C px 8 -0.169417 1 C py - 5 0.150394 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.558951D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.153815 3 H s 9 -1.130430 1 C pz - 6 -0.893482 1 C s 7 -0.603712 1 C px - 8 -0.496615 1 C py 15 -0.371895 2 F s - 22 -0.358666 4 H s 24 -0.359531 5 H s - 17 0.334048 2 F py 5 -0.201722 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.331981D-01 - MO Center= 3.5D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.706293 6 Cl s 34 -1.659759 6 Cl s - 32 -0.477142 6 Cl py 26 -0.390166 6 Cl s - 36 0.343053 6 Cl py 8 -0.171807 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.142451D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062206 6 Cl pz 37 -0.964937 6 Cl pz - 31 0.390591 6 Cl px 35 -0.352548 6 Cl px - 9 -0.321484 1 C pz 29 -0.308030 6 Cl pz - 19 0.237924 3 H s 5 0.221752 1 C pz - 36 -0.200567 6 Cl py 32 0.190673 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.167537D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.054104 6 Cl px 35 -0.956602 6 Cl px - 33 -0.411773 6 Cl pz 37 0.373765 6 Cl pz - 7 -0.368282 1 C px 27 -0.305616 6 Cl px - 23 -0.228639 5 H s 3 0.211687 1 C px - 21 0.199500 4 H s 32 0.162559 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.837150D-01 - MO Center= 1.4D-01, -6.6D-01, 7.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.415950 6 Cl py 34 1.104647 6 Cl s - 32 -1.018180 6 Cl py 8 0.884771 1 C py - 30 -0.789929 6 Cl s 4 -0.309355 1 C py - 28 0.281257 6 Cl py 35 -0.259590 6 Cl px - 21 -0.242467 4 H s 23 -0.237177 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.614351D-01 - MO Center= 7.1D-02, 3.7D-01, 1.7D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.267887 1 C px 9 -0.729022 1 C pz - 3 -0.643679 1 C px 35 -0.564797 6 Cl px - 23 0.462224 5 H s 21 -0.450358 4 H s - 31 0.409084 6 Cl px 5 0.368022 1 C pz - 37 0.331753 6 Cl pz 33 -0.241845 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.837600D-01 - MO Center= -1.1D-01, 2.7D-01, -1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.257182 1 C pz 5 -0.702258 1 C pz - 7 0.697941 1 C px 37 -0.570852 6 Cl pz - 3 -0.414449 1 C px 33 0.408577 6 Cl pz - 19 -0.398674 3 H s 35 -0.338344 6 Cl px - 21 0.299836 4 H s 23 0.288372 5 H s - - - center of mass - -------------- - x = 0.49011521 y = 0.39030844 z = 0.89625532 - - moments of inertia (a.u.) - ------------------ - 835.721285409828 -23.648835814892 -22.250134569417 - -23.648835814892 105.046875744158 -202.788351056156 - -22.250134569417 -202.788351056156 761.908985710032 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.46 1.22 1.53 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.51 2.00 1.96 5.91 1.09 2.95 0.92 2.68 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.147884 0.000000 15.848966 - 1 0 1 0 -2.010755 0.000000 14.797499 - 1 0 0 1 -2.411018 0.000000 29.322325 - - 2 2 0 0 -20.247003 0.000000 18.437701 - 2 1 1 0 -3.029773 0.000000 16.844142 - 2 1 0 1 -2.210283 0.000000 24.957056 - 2 0 2 0 -44.107264 0.000000 367.079871 - 2 0 1 1 -10.669571 0.000000 107.451949 - 2 0 0 2 -25.425211 0.000000 71.798269 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.144442 1.332095 -0.023674 -0.010135 0.014662 -0.017169 - 2 F 0.913258 5.077586 2.664554 -0.001000 0.004203 -0.001564 - 3 H 0.727055 2.275347 1.656653 0.008779 -0.005136 0.013033 - 4 H 0.763317 1.686450 -1.801154 0.002156 0.000576 0.001215 - 5 H -2.176118 1.299734 -0.061244 -0.001955 -0.001039 0.002439 - 6 Cl 0.540120 -2.597346 0.334655 0.002156 -0.013265 0.002045 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 7 energy= -595.645050 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13486672 1.27266458 -0.01444823 2.000 - 2 1.33161459 4.85792647 3.29344415 1.720 - 3 0.70893096 2.30257900 1.63469897 1.300 - 4 0.74695336 1.68063585 -1.79914176 1.300 - 5 -2.16731371 1.29908344 -0.07291091 1.300 - 6 0.55286801 -2.46226815 0.37887748 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 179 ) 179 - 2 ( 29, 472 ) 472 - 3 ( 4, 11 ) 11 - 4 ( 11, 168 ) 168 - 5 ( 16, 160 ) 160 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 109 - molecular surface = 90.930 angstrom**2 - molecular volume = 56.073 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 245.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 245.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.859D+04 #integrals = 1.792D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6508664862 1.08D-02 3.72D-03 241.2 - 2 -595.6508788706 3.35D-04 1.59D-04 241.3 - 3 -595.6508792032 5.25D-05 3.11D-05 241.3 - 4 -595.6508797240 2.59D-06 1.73D-06 241.4 - 5 -595.6508797145 1.00D-06 5.68D-07 241.5 - 6 -595.6508795896 1.64D-06 1.23D-06 241.6 - 7 -595.6508795301 6.70D-07 2.91D-07 241.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6508795301 - (electrostatic) solvation energy = 595.6508795301 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650879530083 - One-electron energy = -1005.675136343642 - Two-electron energy = 320.713086019248 - Nuclear repulsion energy = 82.845157981462 - COSMO energy = 6.466012812851 - - Time for solution = 0.6s + Time for solution = 1.5s Final eigenvalues @@ -112314,241 +77153,246 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 -104.0682 - 2 -25.8264 - 3 -11.2145 - 4 -10.4601 - 5 -7.9237 - 6 -7.9208 - 7 -7.9208 - 8 -1.2524 - 9 -1.0673 - 10 -0.9037 - 11 -0.5974 - 12 -0.5867 - 13 -0.4733 - 14 -0.4299 - 15 -0.4278 - 16 -0.3599 - 17 -0.3592 - 18 -0.3324 - 19 0.1602 - 20 0.3091 - 21 0.3484 - 22 0.4771 - 23 0.7318 - 24 0.8110 - 25 0.8128 - 26 0.8706 - 27 0.9603 - 28 0.9854 + 2 -25.7984 + 3 -11.2237 + 4 -10.4625 + 5 -7.9263 + 6 -7.9229 + 7 -7.9227 + 8 -1.2267 + 9 -1.1093 + 10 -0.9291 + 11 -0.7187 + 12 -0.5453 + 13 -0.4622 + 14 -0.4347 + 15 -0.4081 + 16 -0.3379 + 17 -0.3376 + 18 -0.3227 + 19 0.1437 + 20 0.2574 + 21 0.3525 + 22 0.3978 + 23 0.7306 + 24 0.8154 + 25 0.8378 + 26 0.8679 + 27 0.9485 + 28 1.0327 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.252356D+00 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.226748D+00 + MO Center= 7.4D-01, 2.6D+00, 1.7D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.821165 2 F s 10 -0.252394 2 F s - 11 0.230272 2 F s + 15 0.833966 2 F s 10 -0.253782 2 F s + 11 0.228540 2 F s - Vector 9 Occ=2.000000D+00 E=-1.067318D+00 - MO Center= 2.0D-01, -8.2D-01, 1.4D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.109332D+00 + MO Center= 1.2D-01, -3.3D-01, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.513162 6 Cl s 34 0.427564 6 Cl s - 26 -0.410406 6 Cl s 6 0.295811 1 C s + 30 0.452949 6 Cl s 6 0.386167 1 C s + 26 -0.362043 6 Cl s 34 0.351922 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.037056D-01 - MO Center= -2.9D-02, 3.0D-01, -1.2D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.291247D-01 + MO Center= -8.5D-04, 3.6D-02, -2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.593269 1 C s 34 -0.319303 6 Cl s - 30 -0.270970 6 Cl s 26 0.226639 6 Cl s - 1 -0.187795 1 C s 2 0.186346 1 C s + 6 0.524173 1 C s 34 -0.407911 6 Cl s + 30 -0.361941 6 Cl s 26 0.298150 6 Cl s + 2 0.170624 1 C s 1 -0.168833 1 C s - Vector 11 Occ=2.000000D+00 E=-5.973636D-01 - MO Center= -1.7D-01, 6.1D-01, -2.0D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-7.186871D-01 + MO Center= -3.0D-01, 4.3D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.326387 1 C px 7 0.260106 1 C px - 21 0.219379 4 H s 23 -0.217746 5 H s - 5 -0.195723 1 C pz 22 0.167411 4 H s - 24 -0.166944 5 H s 9 -0.156521 1 C pz + 5 0.298534 1 C pz 9 0.272749 1 C pz + 3 -0.269826 1 C px 7 -0.242819 1 C px + 21 -0.237166 4 H s 23 0.205533 5 H s - Vector 12 Occ=2.000000D+00 E=-5.867237D-01 - MO Center= 8.1D-02, 8.2D-01, 2.9D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-5.452817D-01 + MO Center= -8.5D-02, 3.0D-01, -4.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.318130 1 C pz 9 0.285847 1 C pz - 19 0.226903 3 H s 3 0.178500 1 C px - 7 0.159433 1 C px + 4 0.298868 1 C py 8 0.271461 1 C py + 19 0.213994 3 H s 31 0.204313 6 Cl px + 33 0.204900 6 Cl pz 20 0.201903 3 H s + 35 0.160632 6 Cl px 37 0.158550 6 Cl pz - Vector 13 Occ=2.000000D+00 E=-4.733406D-01 - MO Center= 2.0D-01, -7.2D-01, 1.7D-01, r^2= 2.4D+00 + Vector 13 Occ=2.000000D+00 E=-4.622354D-01 + MO Center= 1.9D-01, -6.0D-01, 3.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.485285 6 Cl py 36 0.393918 6 Cl py - 28 -0.229296 6 Cl py 8 -0.222466 1 C py - 4 -0.205997 1 C py + 32 0.470973 6 Cl py 36 0.398097 6 Cl py + 28 -0.221467 6 Cl py 33 -0.193561 6 Cl pz + 9 0.162441 1 C pz 7 0.154777 1 C px - Vector 14 Occ=2.000000D+00 E=-4.299317D-01 - MO Center= 3.0D-01, -1.1D+00, 2.6D-01, r^2= 2.0D+00 + Vector 14 Occ=2.000000D+00 E=-4.346505D-01 + MO Center= 4.1D-01, -8.5D-01, 5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.502531 6 Cl pz 37 0.465440 6 Cl pz - 31 0.269900 6 Cl px 35 0.249825 6 Cl px - 29 -0.233600 6 Cl pz + 33 0.427360 6 Cl pz 37 0.395309 6 Cl pz + 31 -0.341446 6 Cl px 35 -0.319687 6 Cl px + 32 0.215681 6 Cl py 36 0.202990 6 Cl py + 29 -0.198311 6 Cl pz 27 0.158645 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.277659D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.081374D-01 + MO Center= 1.9D-01, -3.6D-01, 3.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.506952 6 Cl px 35 0.470752 6 Cl px - 33 -0.278638 6 Cl pz 37 -0.258753 6 Cl pz - 27 -0.235537 6 Cl px + 31 0.418245 6 Cl px 35 0.393910 6 Cl px + 33 0.243098 6 Cl pz 37 0.218252 6 Cl pz + 7 -0.195142 1 C px 27 -0.193541 6 Cl px + 3 -0.175624 1 C px 20 -0.165116 3 H s + 32 0.158027 6 Cl py 36 0.155580 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.598955D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.379491D-01 + MO Center= 7.4D-01, 2.6D+00, 1.7D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.582645 2 F px 12 0.464088 2 F px - 18 -0.270015 2 F pz 14 -0.215610 2 F pz + 16 0.579837 2 F px 12 0.457814 2 F px + 18 -0.285027 2 F pz 14 -0.225100 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.592194D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.8D-01 + Vector 17 Occ=2.000000D+00 E=-3.376294D-01 + MO Center= 7.4D-01, 2.6D+00, 1.7D+00, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.466865 2 F pz 14 0.369105 2 F pz - 17 -0.369920 2 F py 13 -0.298712 2 F py - 16 0.238256 2 F px 12 0.188603 2 F px + 17 0.546798 2 F py 13 0.431796 2 F py + 18 -0.310706 2 F pz 14 -0.245398 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.323694D-01 - MO Center= 6.0D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 + Vector 18 Occ=2.000000D+00 E=-3.226882D-01 + MO Center= 6.6D-01, 2.4D+00, 1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.457950 2 F py 13 0.374196 2 F py - 6 0.318678 1 C s 18 0.315512 2 F pz - 20 -0.271374 3 H s 14 0.258111 2 F pz - 9 0.238312 1 C pz + 18 0.459556 2 F pz 14 0.364566 2 F pz + 17 0.324648 2 F py 20 -0.275099 3 H s + 13 0.258228 2 F py 16 0.230045 2 F px + 6 0.227625 1 C s 8 0.189317 1 C py + 12 0.182436 2 F px - Vector 19 Occ=0.000000D+00 E= 1.601609D-01 - MO Center= 4.9D-02, 7.3D-03, 5.6D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.436739D-01 + MO Center= -1.8D-01, 1.5D-01, -2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.866947 1 C py 36 0.705946 6 Cl py - 6 -0.674408 1 C s 34 0.401984 6 Cl s - 4 0.359006 1 C py 32 0.298256 6 Cl py - 30 0.153273 6 Cl s + 9 0.560679 1 C pz 36 -0.533502 6 Cl py + 7 0.521730 1 C px 8 -0.497762 1 C py + 34 -0.438817 6 Cl s 37 0.393754 6 Cl pz + 6 0.318858 1 C s 35 0.277595 6 Cl px + 32 -0.231479 6 Cl py 4 -0.215128 1 C py - Vector 20 Occ=0.000000D+00 E= 3.090943D-01 - MO Center= -3.8D-01, 7.8D-01, -4.6D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 2.573778D-01 + MO Center= -4.8D-01, 3.4D-01, -3.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.974572 1 C s 24 -1.377330 5 H s - 22 -1.347568 4 H s 9 -0.615687 1 C pz - 7 -0.415327 1 C px 8 0.252916 1 C py - 20 -0.203527 3 H s 30 0.167070 6 Cl s + 6 1.887997 1 C s 24 -1.277824 5 H s + 22 -1.073859 4 H s 8 -0.375063 1 C py + 37 0.213594 6 Cl pz 34 -0.206712 6 Cl s + 36 -0.159785 6 Cl py - Vector 21 Occ=0.000000D+00 E= 3.483525D-01 - MO Center= -3.4D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.525453D-01 + MO Center= -9.9D-02, 1.2D+00, 4.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.535133 4 H s 24 -1.503382 5 H s - 7 -1.243244 1 C px 9 0.748110 1 C pz - 3 -0.245748 1 C px 8 -0.168384 1 C py + 20 1.727139 3 H s 6 -1.315238 1 C s + 8 -0.875918 1 C py 9 -0.528019 1 C pz + 4 -0.251234 1 C py 24 0.248060 5 H s + 7 -0.240756 1 C px 30 -0.205128 6 Cl s + 22 0.198459 4 H s 19 0.157412 3 H s - Vector 22 Occ=0.000000D+00 E= 4.770860D-01 - MO Center= 3.6D-01, 1.1D+00, 8.3D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.978096D-01 + MO Center= -2.0D-01, 4.1D-01, -6.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.114256 3 H s 9 -1.091920 1 C pz - 6 -0.929494 1 C s 7 -0.577372 1 C px - 8 -0.539432 1 C py 15 -0.360586 2 F s - 24 -0.305027 5 H s 17 0.302768 2 F py - 22 -0.302505 4 H s 5 -0.204823 1 C pz + 22 2.401437 4 H s 24 -2.000099 5 H s + 9 1.475172 1 C pz 7 -1.421820 1 C px + 6 -0.349187 1 C s 3 -0.213746 1 C px + 5 0.213850 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.318124D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.305951D-01 + MO Center= 6.0D-01, -1.2D+00, 7.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.698602 6 Cl s 34 -1.693695 6 Cl s - 32 -0.500615 6 Cl py 26 -0.382890 6 Cl s - 36 0.323609 6 Cl py 8 -0.231564 1 C py - 28 0.151216 6 Cl py + 30 1.639673 6 Cl s 34 -1.612215 6 Cl s + 32 -0.426796 6 Cl py 26 -0.373194 6 Cl s + 36 0.314294 6 Cl py 31 0.251437 6 Cl px + 33 0.238367 6 Cl pz 20 0.220877 3 H s + 35 -0.183160 6 Cl px 37 -0.171502 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.109841D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.154411D-01 + MO Center= 3.6D-01, -7.7D-01, 5.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.064000 6 Cl pz 37 -0.977635 6 Cl pz - 31 0.412140 6 Cl px 35 -0.374514 6 Cl px - 29 -0.307379 6 Cl pz 36 -0.261421 6 Cl py - 32 0.240371 6 Cl py 9 -0.235128 1 C pz - 19 0.223856 3 H s 5 0.185984 1 C pz + 33 0.743296 6 Cl pz 37 -0.721669 6 Cl pz + 32 0.681454 6 Cl py 36 -0.620057 6 Cl py + 31 0.596078 6 Cl px 35 -0.569042 6 Cl px + 29 -0.213681 6 Cl pz 28 -0.195948 6 Cl py + 19 0.177934 3 H s 24 0.172293 5 H s - Vector 25 Occ=0.000000D+00 E= 8.127892D-01 - MO Center= 2.6D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.378362D-01 + MO Center= 4.1D-01, -9.0D-01, 5.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.059499 6 Cl px 35 -0.971875 6 Cl px - 33 -0.444235 6 Cl pz 37 0.408099 6 Cl pz - 27 -0.306085 6 Cl px 7 -0.286554 1 C px - 23 -0.210164 5 H s 21 0.187660 4 H s - 3 0.182007 1 C px 32 0.166201 6 Cl py + 35 -0.979882 6 Cl px 31 0.936367 6 Cl px + 37 0.802556 6 Cl pz 33 -0.781002 6 Cl pz + 24 -0.335800 5 H s 27 -0.264726 6 Cl px + 29 0.221551 6 Cl pz 22 0.184616 4 H s - Vector 26 Occ=0.000000D+00 E= 8.705841D-01 - MO Center= 1.6D-01, -7.1D-01, 1.1D-01, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.678921D-01 + MO Center= 2.5D-01, -4.7D-01, 3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.493657 6 Cl py 34 1.268636 6 Cl s - 32 -1.004203 6 Cl py 8 0.975739 1 C py - 30 -0.854294 6 Cl s 35 -0.318973 6 Cl px - 4 -0.316344 1 C py 6 -0.308407 1 C s - 28 0.277782 6 Cl py 31 0.229657 6 Cl px + 34 1.342694 6 Cl s 36 1.301255 6 Cl py + 32 -0.889288 6 Cl py 30 -0.877580 6 Cl s + 9 -0.839649 1 C pz 37 -0.657708 6 Cl pz + 35 -0.579517 6 Cl px 8 0.552071 1 C py + 6 -0.399290 1 C s 33 0.397275 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.603062D-01 - MO Center= 6.2D-02, 4.0D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.485374D-01 + MO Center= -4.0D-01, 8.5D-02, -4.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.269974 1 C px 9 -0.732841 1 C pz - 3 -0.652793 1 C px 35 -0.554833 6 Cl px - 23 0.474355 5 H s 21 -0.462547 4 H s - 5 0.374751 1 C pz 31 0.365707 6 Cl px - 37 0.325098 6 Cl pz 33 -0.215733 6 Cl pz + 8 0.923215 1 C py 34 0.806532 6 Cl s + 37 -0.621795 6 Cl pz 30 -0.545274 6 Cl s + 24 -0.500787 5 H s 35 -0.495277 6 Cl px + 4 -0.486576 1 C py 22 -0.473156 4 H s + 19 -0.442632 3 H s 3 -0.431149 1 C px - Vector 28 Occ=0.000000D+00 E= 9.854410D-01 - MO Center= -1.2D-01, 3.3D-01, -1.6D-01, r^2= 2.5D+00 + Vector 28 Occ=0.000000D+00 E= 1.032730D+00 + MO Center= -4.5D-01, 6.2D-01, -5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.289189 1 C pz 7 0.722790 1 C px - 5 -0.717502 1 C pz 37 -0.548397 6 Cl pz - 3 -0.421465 1 C px 19 -0.394114 3 H s - 33 0.353777 6 Cl pz 21 0.324258 4 H s - 35 -0.315170 6 Cl px 23 0.313194 5 H s + 8 0.946442 1 C py 4 -0.795737 1 C py + 3 0.482637 1 C px 6 0.421366 1 C s + 5 0.378270 1 C pz 7 -0.379919 1 C px + 32 0.318365 6 Cl py 19 -0.312427 3 H s + 36 -0.295157 6 Cl py 30 0.291870 6 Cl s center of mass -------------- - x = 0.61307239 y = 0.38825149 z = 1.09299459 + x = 0.65212686 y = 0.70037025 z = 1.22976566 moments of inertia (a.u.) ------------------ - 813.922435779420 -56.886542780244 -44.410819278507 - -56.886542780244 159.102434357471 -242.492234061869 - -44.410819278507 -242.492234061869 703.753990285334 + 688.081159326299 -40.409934824476 -65.733637905518 + -40.409934824476 185.380240274541 -156.109508315408 + -65.733637905518 -156.109508315408 585.898694013369 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.55 + 1 C 6 6.87 1.99 0.39 1.54 1.19 1.76 + 2 F 9 9.88 1.98 0.41 2.47 1.59 3.42 + 3 H 1 0.73 0.43 0.30 + 4 H 1 0.61 0.48 0.12 + 5 H 1 0.57 0.44 0.13 + 6 Cl 17 17.34 2.00 1.96 5.91 1.10 2.98 0.90 2.49 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -112557,19 +77401,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.469808 0.000000 19.862658 - 1 0 1 0 -2.325570 0.000000 14.781066 - 1 0 0 1 -2.991956 0.000000 35.757871 + 1 1 0 0 -1.786029 0.000000 20.606396 + 1 0 1 0 -3.042777 0.000000 24.688486 + 1 0 0 1 -3.458781 0.000000 39.466008 - 2 2 0 0 -21.024209 0.000000 27.021954 - 2 1 1 0 -4.801403 0.000000 34.120078 - 2 1 0 1 -3.918548 0.000000 43.016088 - 2 0 2 0 -41.846473 0.000000 334.994117 - 2 0 1 1 -13.044835 0.000000 128.669798 - 2 0 0 2 -28.724597 0.000000 105.977008 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -21.544690 0.000000 36.413690 + 2 1 1 0 -5.774511 0.000000 32.589285 + 2 1 0 1 -5.761049 0.000000 56.788892 + 2 0 2 0 -42.477534 0.000000 279.830548 + 2 0 1 1 -13.430304 0.000000 100.237096 + 2 0 0 2 -28.678297 0.000000 121.258429 NWChem Gradients Module ----------------------- @@ -112586,41 +77427,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.134867 1.272665 -0.014448 -0.005979 0.003782 -0.010623 - 2 F 1.331615 4.857926 3.293444 -0.000396 0.007211 0.000453 - 3 H 0.708931 2.302579 1.634699 0.005604 -0.003890 0.008189 - 4 H 0.746953 1.680636 -1.799142 0.001928 0.001532 0.000293 - 5 H -2.167314 1.299083 -0.072911 -0.001484 0.000159 0.001975 - 6 Cl 0.552868 -2.462268 0.378877 0.000328 -0.008794 -0.000288 + 1 C -0.706121 0.924939 -0.973227 -0.019358 -0.065607 -0.148081 + 2 F 1.398280 4.898174 3.156095 0.005860 0.005190 0.011039 + 3 H -0.127735 2.643314 0.157699 -0.024450 0.007012 0.004235 + 4 H 0.568217 0.949742 -2.308938 -0.020528 0.010992 0.111276 + 5 H -2.044839 0.721446 0.439230 0.096414 0.009772 0.040978 + 6 Cl 0.815468 -1.721130 1.094855 -0.037938 0.032641 -0.019447 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 8 energy= -595.650880 - string: running bead 9 + string: finished bead 4 energy= -595.533016 + string: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64868758 0.84795580 -0.94825617 2.000 + 2 1.97284699 6.30508385 3.63655680 1.720 + 3 -0.16676151 2.77416510 0.40219577 1.300 + 4 0.49539655 0.98900632 -2.47288587 1.300 + 5 -2.47583845 0.83082184 -0.12347297 1.300 + 6 1.10187957 -3.01227315 1.43908204 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 128 + molecular surface = 124.358 angstrom**2 + molecular volume = 76.002 angstrom**3 + G(cav/disp) = 1.482 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -112629,31 +77496,6 @@ string: finished bead 8 energy= -595.650880 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13386891 1.27176870 -0.01280102 2.000 - 2 1.76420579 4.58873795 3.95626823 1.720 - 3 0.69036441 2.30416599 1.60779042 1.300 - 4 0.73061441 1.67573249 -1.80498718 1.300 - 5 -2.16406122 1.30172260 -0.08949946 1.300 - 6 0.60887996 -2.34872121 0.46949292 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 195 ) 195 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 106 - molecular surface = 92.836 angstrom**2 - molecular volume = 57.289 angstrom**3 - G(cav/disp) = 1.324 kcal/mol ...... end of -cosmo- initialization ...... @@ -112689,7 +77531,7 @@ string: finished bead 8 energy= -595.650880 - Forming initial guess at 246.9s + Forming initial guess at 222.2s Loading old vectors from job with title : @@ -112697,7 +77539,7 @@ string: finished bead 8 energy= -595.650880 F-CH3-Cl- NEB calculations - Starting SCF solution at 246.9s + Starting SCF solution at 222.2s @@ -112710,290 +77552,283 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6522771667 8.67D-03 2.78D-03 242.3 - 2 -595.6522856264 1.67D-04 8.17D-05 242.4 - 3 -595.6522858739 2.55D-05 1.42D-05 242.5 - 4 -595.6522861986 1.80D-06 8.93D-07 242.5 - 5 -595.6522862574 1.53D-06 1.05D-06 242.6 - 6 -595.6522862632 8.45D-07 6.24D-07 242.7 + 1 -595.4674721932 9.59D-01 2.47D-01 222.2 + 2 -595.5196840481 2.79D-01 1.04D-01 222.3 + 3 -595.5264674348 9.13D-02 3.75D-02 222.4 + 4 -595.5273467420 1.04D-02 8.27D-03 222.5 + 5 -595.5273956185 2.86D-03 2.13D-03 222.7 + 6 -595.5273993452 7.94D-04 5.71D-04 222.9 + 7 -595.5273996324 2.21D-04 1.57D-04 223.1 + 8 -595.5273996529 6.16D-05 4.32D-05 223.4 + 9 -595.5273996537 1.72D-05 1.19D-05 223.6 + 10 -595.5273996558 4.78D-06 3.31D-06 223.8 + 11 -595.5273996507 1.33D-06 9.32D-07 223.9 + 12 -595.5273996491 3.71D-07 2.53D-07 224.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6522862632 - (electrostatic) solvation energy = 595.6522862632 (******** kcal/mol) + sol phase energy = -595.5273996491 + (electrostatic) solvation energy = 595.5273996491 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652286263218 - One-electron energy = -1005.035168395397 - Two-electron energy = 320.352033452818 - Nuclear repulsion energy = 82.578619609849 - COSMO energy = 6.452229069512 + Total SCF energy = -595.527399649129 + One-electron energy = -972.353898308638 + Two-electron energy = 304.299846577314 + Nuclear repulsion energy = 66.391030615690 + COSMO energy = 6.135621466506 - Time for solution = 0.5s + Time for solution = 1.8s Final eigenvalues ----------------- 1 - 1 -104.0755 - 2 -25.8137 - 3 -11.2189 - 4 -10.4682 - 5 -7.9319 - 6 -7.9287 - 7 -7.9286 - 8 -1.2386 - 9 -1.0817 - 10 -0.9077 - 11 -0.6013 - 12 -0.5940 - 13 -0.4843 - 14 -0.4333 - 15 -0.4324 - 16 -0.3487 - 17 -0.3486 - 18 -0.3295 - 19 0.1651 - 20 0.3091 - 21 0.3447 - 22 0.4601 - 23 0.7303 - 24 0.8092 - 25 0.8097 - 26 0.8644 - 27 0.9548 - 28 0.9784 + 1 -104.0478 + 2 -25.7586 + 3 -11.3245 + 4 -10.4355 + 5 -7.8986 + 6 -7.8972 + 7 -7.8972 + 8 -1.2009 + 9 -1.0143 + 10 -0.9685 + 11 -0.7216 + 12 -0.5405 + 13 -0.4176 + 14 -0.4140 + 15 -0.4122 + 16 -0.3106 + 17 -0.3106 + 18 -0.3068 + 19 0.0255 + 20 0.2336 + 21 0.2600 + 22 0.3641 + 23 0.7114 + 24 0.8020 + 25 0.8157 + 26 0.8618 + 27 0.9377 + 28 1.0141 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.238564D+00 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.200927D+00 + MO Center= 1.0D+00, 3.3D+00, 1.9D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.826133 2 F s 10 -0.253054 2 F s - 11 0.230070 2 F s + 15 0.841892 2 F s 10 -0.254332 2 F s + 11 0.225332 2 F s - Vector 9 Occ=2.000000D+00 E=-1.081657D+00 - MO Center= 2.1D-01, -7.4D-01, 1.7D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.014322D+00 + MO Center= 2.4D-01, -8.1D-01, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.509309 6 Cl s 34 0.412643 6 Cl s - 26 -0.405550 6 Cl s 6 0.311137 1 C s + 30 0.461533 6 Cl s 34 0.419383 6 Cl s + 26 -0.373094 6 Cl s 6 0.362867 1 C s - Vector 10 Occ=2.000000D+00 E=-9.077297D-01 - MO Center= -1.2D-02, 2.8D-01, 9.0D-03, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.685305D-01 + MO Center= -3.0D-02, -1.8D-01, -6.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.591277 1 C s 34 -0.331311 6 Cl s - 30 -0.283500 6 Cl s 26 0.235325 6 Cl s - 1 -0.185751 1 C s 2 0.183064 1 C s + 6 0.496233 1 C s 34 -0.346015 6 Cl s + 30 -0.341923 6 Cl s 26 0.284216 6 Cl s + 2 0.192783 1 C s 1 -0.171601 1 C s - Vector 11 Occ=2.000000D+00 E=-6.012531D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-7.215706D-01 + MO Center= -3.8D-01, 4.7D-01, -5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.321202 1 C px 7 0.260062 1 C px - 21 0.218797 4 H s 23 -0.212093 5 H s - 5 -0.202539 1 C pz 9 -0.165252 1 C pz - 22 0.162954 4 H s 24 -0.158773 5 H s + 3 0.322612 1 C px 5 -0.286995 1 C pz + 7 0.252108 1 C px 21 0.242798 4 H s + 9 -0.225540 1 C pz 23 -0.214582 5 H s - Vector 12 Occ=2.000000D+00 E=-5.940082D-01 - MO Center= 5.7D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-5.404518D-01 + MO Center= -3.0D-01, 7.1D-01, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.317559 1 C pz 9 0.283417 1 C pz - 19 0.230109 3 H s 3 0.187768 1 C px - 7 0.166432 1 C px + 4 0.276606 1 C py 8 0.260780 1 C py + 20 0.258237 3 H s 19 0.241834 3 H s + 5 0.207682 1 C pz 3 0.203473 1 C px + 9 0.188139 1 C pz 7 0.179304 1 C px - Vector 13 Occ=2.000000D+00 E=-4.843001D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-4.176242D-01 + MO Center= 4.5D-01, -1.3D+00, 5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.480806 6 Cl py 36 0.372799 6 Cl py - 8 -0.236607 1 C py 28 -0.226617 6 Cl py - 4 -0.225007 1 C py + 32 0.468155 6 Cl py 36 0.459458 6 Cl py + 28 -0.222718 6 Cl py 33 -0.194457 6 Cl pz + 37 -0.191275 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.333018D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-4.139861D-01 + MO Center= 5.8D-01, -1.6D+00, 7.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.512698 6 Cl pz 37 0.470569 6 Cl pz - 31 0.246623 6 Cl px 29 -0.237612 6 Cl pz - 35 0.226259 6 Cl px + 31 0.426626 6 Cl px 35 0.409749 6 Cl px + 33 -0.383680 6 Cl pz 37 -0.368240 6 Cl pz + 27 -0.200175 6 Cl px 29 0.179906 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.323956D-01 - MO Center= 2.8D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.122498D-01 + MO Center= 5.6D-01, -1.5D+00, 7.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.515627 6 Cl px 35 0.474106 6 Cl px - 33 -0.261569 6 Cl pz 37 -0.240581 6 Cl pz - 27 -0.238931 6 Cl px + 31 0.372420 6 Cl px 33 0.362793 6 Cl pz + 35 0.358061 6 Cl px 37 0.349199 6 Cl pz + 32 0.244418 6 Cl py 36 0.231885 6 Cl py + 27 -0.174848 6 Cl px 29 -0.170443 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.487105D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.105729D-01 + MO Center= 1.0D+00, 3.3D+00, 1.9D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.593493 2 F px 12 0.471564 2 F px - 18 -0.249784 2 F pz 14 -0.198715 2 F pz + 16 0.543040 2 F px 12 0.421942 2 F px + 18 -0.357431 2 F pz 14 -0.277622 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.486199D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.105644D-01 + MO Center= 1.0D+00, 3.3D+00, 1.9D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.482853 2 F py 18 -0.398454 2 F pz - 13 0.384516 2 F py 14 -0.315780 2 F pz - 16 -0.151358 2 F px + 17 0.486472 2 F py 13 0.377930 2 F py + 18 -0.370922 2 F pz 14 -0.288198 2 F pz + 16 -0.221467 2 F px 12 -0.172076 2 F px - Vector 18 Occ=2.000000D+00 E=-3.295256D-01 - MO Center= 8.4D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 + Vector 18 Occ=2.000000D+00 E=-3.068058D-01 + MO Center= 1.0D+00, 3.3D+00, 1.9D+00, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.401807 2 F pz 17 0.385641 2 F py - 14 0.328050 2 F pz 13 0.314269 2 F py - 20 -0.315031 3 H s 6 0.307307 1 C s - 9 0.213625 1 C pz 16 0.182423 2 F px + 17 0.428165 2 F py 18 0.394568 2 F pz + 13 0.330922 2 F py 14 0.304919 2 F pz + 16 0.279820 2 F px 12 0.216365 2 F px - Vector 19 Occ=0.000000D+00 E= 1.650558D-01 - MO Center= 7.0D-02, -3.7D-02, 8.0D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 2.554585D-02 + MO Center= -1.4D-01, 4.1D-02, -2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.877756 1 C py 6 -0.783601 1 C s - 36 0.759868 6 Cl py 34 0.463432 6 Cl s - 4 0.343814 1 C py 32 0.303709 6 Cl py - 7 -0.159347 1 C px 35 -0.154895 6 Cl px + 8 0.484292 1 C py 9 -0.372134 1 C pz + 6 -0.318806 1 C s 7 -0.309730 1 C px + 36 0.290824 6 Cl py 4 0.288292 1 C py + 5 -0.219090 1 C pz 32 0.211422 6 Cl py + 3 -0.183106 1 C px 37 -0.173959 6 Cl pz - Vector 20 Occ=0.000000D+00 E= 3.091363D-01 - MO Center= -3.8D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 2.336491D-01 + MO Center= -1.8D-01, 1.2D+00, -2.9D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.963200 1 C s 24 -1.379762 5 H s - 22 -1.353458 4 H s 9 -0.633608 1 C pz - 7 -0.425573 1 C px 8 0.266259 1 C py - 20 -0.191014 3 H s 30 0.175983 6 Cl s + 20 1.384354 3 H s 8 -0.701912 1 C py + 9 -0.539006 1 C pz 6 -0.353593 1 C s + 7 -0.314610 1 C px 24 -0.288314 5 H s + 4 -0.247447 1 C py 22 -0.212414 4 H s + 5 -0.169521 1 C pz 19 0.167027 3 H s - Vector 21 Occ=0.000000D+00 E= 3.447195D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 2.599759D-01 + MO Center= -6.4D-01, 5.7D-01, -4.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.528807 4 H s 24 -1.501246 5 H s - 7 -1.241318 1 C px 9 0.745117 1 C pz - 3 -0.244173 1 C px 8 -0.164378 1 C py + 6 1.964389 1 C s 24 -1.311438 5 H s + 22 -1.090683 4 H s 20 -0.408528 3 H s + 7 -0.294425 1 C px 8 0.193359 1 C py + 1 -0.151766 1 C s - Vector 22 Occ=0.000000D+00 E= 4.600586D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.641424D-01 + MO Center= -4.1D-01, 5.1D-01, -9.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.039354 3 H s 9 -1.079725 1 C pz - 6 -0.899089 1 C s 7 -0.568981 1 C px - 8 -0.525902 1 C py 22 -0.316643 4 H s - 24 -0.314449 5 H s 15 -0.269222 2 F s - 5 -0.212221 1 C pz 17 0.208660 2 F py + 22 2.109947 4 H s 24 -1.717595 5 H s + 7 -1.351405 1 C px 9 1.161034 1 C pz + 6 -0.283712 1 C s 3 -0.252106 1 C px + 5 0.206430 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.303169D-01 - MO Center= 3.9D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.114069D-01 + MO Center= 6.1D-01, -1.7D+00, 7.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.715005 6 Cl s 30 1.696912 6 Cl s - 32 -0.504344 6 Cl py 26 -0.379801 6 Cl s - 36 0.306806 6 Cl py 8 -0.257030 1 C py - 28 0.152617 6 Cl py + 30 1.759632 6 Cl s 34 -1.640090 6 Cl s + 26 -0.414683 6 Cl s 32 -0.217031 6 Cl py + 4 -0.193013 1 C py 36 0.193045 6 Cl py - Vector 24 Occ=0.000000D+00 E= 8.092393D-01 - MO Center= 2.9D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.019666D-01 + MO Center= 2.3D-01, -9.2D-01, 3.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.081229 6 Cl pz 37 -0.998028 6 Cl pz - 31 0.363772 6 Cl px 35 -0.331421 6 Cl px - 29 -0.311753 6 Cl pz 36 -0.287770 6 Cl py - 32 0.271892 6 Cl py 9 -0.226466 1 C pz - 19 0.214034 3 H s 5 0.171121 1 C pz + 33 0.810490 6 Cl pz 37 -0.748319 6 Cl pz + 31 0.456850 6 Cl px 9 -0.431699 1 C pz + 35 -0.424197 6 Cl px 32 0.375961 6 Cl py + 5 0.354382 1 C pz 36 -0.324482 6 Cl py + 21 -0.255823 4 H s 24 0.248719 5 H s - Vector 25 Occ=0.000000D+00 E= 8.096826D-01 - MO Center= 2.9D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.157445D-01 + MO Center= 5.1D-01, -1.4D+00, 6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.077277 6 Cl px 35 -0.992873 6 Cl px - 33 -0.404796 6 Cl pz 37 0.373653 6 Cl pz - 27 -0.310699 6 Cl px 7 -0.265377 1 C px - 23 -0.209696 5 H s 32 0.181982 6 Cl py - 3 0.176419 1 C px 21 0.177149 4 H s + 31 0.975474 6 Cl px 35 -0.895991 6 Cl px + 33 -0.622637 6 Cl pz 37 0.577676 6 Cl pz + 7 -0.547172 1 C px 9 0.432524 1 C pz + 22 0.345005 4 H s 24 -0.327884 5 H s + 27 -0.283004 6 Cl px 21 0.186520 4 H s - Vector 26 Occ=0.000000D+00 E= 8.644359D-01 - MO Center= 2.0D-01, -7.2D-01, 1.6D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.618057D-01 + MO Center= 2.1D-01, -9.2D-01, 2.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.521574 6 Cl py 34 1.336458 6 Cl s - 8 0.997532 1 C py 32 -0.997912 6 Cl py - 30 -0.874717 6 Cl s 35 -0.359201 6 Cl px - 6 -0.348180 1 C s 4 -0.308282 1 C py - 28 0.276710 6 Cl py 37 -0.268081 6 Cl pz + 36 -1.065144 6 Cl py 32 1.048979 6 Cl py + 9 0.442668 1 C pz 21 0.383910 4 H s + 23 0.356011 5 H s 28 -0.299271 6 Cl py + 24 -0.245714 5 H s 5 -0.228799 1 C pz + 34 -0.228221 6 Cl s 30 0.189335 6 Cl s - Vector 27 Occ=0.000000D+00 E= 9.547556D-01 - MO Center= 6.4D-02, 4.2D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.376620D-01 + MO Center= 3.0D-03, -4.8D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.268251 1 C px 9 -0.736971 1 C pz - 3 -0.653944 1 C px 35 -0.557294 6 Cl px - 23 0.473557 5 H s 21 -0.467216 4 H s - 5 0.378407 1 C pz 31 0.352096 6 Cl px - 37 0.326030 6 Cl pz 33 -0.206321 6 Cl pz + 33 0.597744 6 Cl pz 37 -0.588757 6 Cl pz + 5 -0.535109 1 C pz 3 -0.491502 1 C px + 31 0.491088 6 Cl px 35 -0.491069 6 Cl px + 9 0.467032 1 C pz 7 0.463895 1 C px + 32 -0.358978 6 Cl py 36 0.299803 6 Cl py - Vector 28 Occ=0.000000D+00 E= 9.784300D-01 - MO Center= -1.1D-01, 3.6D-01, -1.4D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 1.014145D+00 + MO Center= -2.5D-01, 4.0D-01, -4.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.330662 1 C pz 7 0.743172 1 C px - 5 -0.715655 1 C pz 37 -0.539537 6 Cl pz - 19 -0.430776 3 H s 3 -0.412210 1 C px - 33 0.327654 6 Cl pz 21 0.316147 4 H s - 23 0.307555 5 H s 35 -0.301456 6 Cl px + 8 1.100462 1 C py 7 0.960447 1 C px + 4 -0.852624 1 C py 9 -0.747408 1 C pz + 22 -0.581641 4 H s 24 0.519394 5 H s + 35 -0.405578 6 Cl px 34 0.367713 6 Cl s + 19 -0.355992 3 H s 21 -0.348287 4 H s center of mass -------------- - x = 0.76029923 y = 0.37151043 z = 1.32101586 + x = 0.95758004 y = 0.42405973 z = 1.53384963 moments of inertia (a.u.) ------------------ - 803.296856409223 -82.260498180781 -73.312260339358 - -82.260498180781 228.744163553480 -272.855636096536 - -73.312260339358 -272.855636096536 650.888583157695 + 1256.705351535282 -83.591781374712 -96.806343153289 + -83.591781374712 243.123896441943 -228.056395319517 + -96.806343153289 -228.056395319517 1142.865720312521 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.27 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 + 1 C 6 6.41 1.99 0.42 1.38 1.13 1.49 + 2 F 9 9.97 1.98 0.41 2.48 1.61 3.50 + 3 H 1 0.73 0.38 0.35 + 4 H 1 0.62 0.48 0.13 + 5 H 1 0.60 0.45 0.15 + 6 Cl 17 17.68 2.00 1.96 5.91 1.08 2.92 0.95 2.86 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -113002,19 +77837,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.894684 0.000000 24.682515 - 1 0 1 0 -2.440768 0.000000 14.282614 - 1 0 0 1 -3.709918 0.000000 43.224291 + 1 1 0 0 -3.175684 0.000000 30.448247 + 1 0 1 0 -3.203776 0.000000 15.218839 + 1 0 0 1 -5.041801 0.000000 49.309706 - 2 2 0 0 -22.156235 0.000000 40.115377 - 2 1 1 0 -6.433169 0.000000 47.524304 - 2 1 0 1 -6.292375 0.000000 67.671920 - 2 0 2 0 -39.730306 0.000000 302.805112 - 2 0 1 1 -15.326363 0.000000 145.108225 - 2 0 0 2 -33.096145 0.000000 150.467688 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -23.275351 0.000000 64.597260 + 2 1 1 0 -10.885307 0.000000 50.194929 + 2 1 0 1 -8.538298 0.000000 94.230449 + 2 0 2 0 -63.141038 0.000000 525.719728 + 2 0 1 1 -20.352850 0.000000 126.408719 + 2 0 0 2 -32.982723 0.000000 165.914490 NWChem Gradients Module ----------------------- @@ -113031,59 +77863,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.133869 1.271769 -0.012801 -0.003582 -0.001987 -0.007985 - 2 F 1.764206 4.588738 3.956268 0.002328 0.008038 0.006313 - 3 H 0.690364 2.304166 1.607790 0.002233 -0.001729 0.002775 - 4 H 0.730614 1.675732 -1.804987 0.000524 0.000244 -0.000112 - 5 H -2.164061 1.301723 -0.089499 -0.000960 -0.000051 0.000498 - 6 Cl 0.608880 -2.348721 0.469493 -0.000544 -0.004515 -0.001489 + 1 C -0.648688 0.847956 -0.948256 -0.006309 -0.100224 -0.140619 + 2 F 1.972847 6.305084 3.636557 0.004626 0.007215 0.006865 + 3 H -0.166762 2.774165 0.402196 -0.017521 0.059501 0.029521 + 4 H 0.495397 0.989006 -2.472886 -0.018439 0.026536 0.054688 + 5 H -2.475838 0.830822 -0.123473 0.024196 0.043377 0.028587 + 6 Cl 1.101880 -3.012273 1.439082 0.013447 -0.036406 0.020958 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 9 energy= -595.652286 - string: sum0,sum0_old= 2.3919654629119907E-002 2.6437636668963031E-002 1 T 0.10000000000000001 2 - string: gmax,grms,xrms,xmax= 4.8130251101032459E-002 1.1527661088086226E-002 1.4810691516394746E-002 0.14795264944275657 -@zts 7 0.014811 0.147953 -595.7626426 -595.6384292 -595.6466434 -595.6384292 -595.6813772 247.9 - string: Path Energy # 7 - string: 1 -595.76264263441408 - string: 2 -595.75764371609398 - string: 3 -595.73159127391853 - string: 4 -595.68304817634237 - string: 5 -595.64555834518399 - string: 6 -595.63842915399584 - string: 7 -595.64504989738305 - string: 8 -595.65087953008265 - string: 9 -595.65228626321755 - string: 10 -595.64664337884915 - string: iteration # 8 - string: Fixed Point step - string: = 1.4753298548476169E-002 - string: = 2.3067193506921004 - string: running bead 2 + string: finished bead 5 energy= -595.527400 + string: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.37845628 0.75643192 -0.56296771 2.000 + 2 1.81112367 5.96983687 3.44583952 1.720 + 3 0.44444419 2.53593512 0.81137568 1.300 + 4 0.44253721 0.99039760 -2.46678849 1.300 + 5 -2.51114540 0.96809838 -0.63678194 1.300 + 6 1.11876865 -2.77344393 1.44351310 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 30, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 27, 0 ) 0 + number of -cosmo- surface points = 121 + molecular surface = 118.601 angstrom**2 + molecular volume = 72.070 angstrom**3 + G(cav/disp) = 1.453 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -113092,31 +77932,4808 @@ string: finished bead 9 energy= -595.652286 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 224.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 224.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5729430882 3.23D-01 8.52D-02 224.3 + 2 -595.5801111561 2.73D-02 1.02D-02 224.4 + 3 -595.5802856750 1.55D-03 8.56D-04 224.5 + 4 -595.5802862947 3.05D-04 2.26D-04 224.8 + 5 -595.5802863250 7.73D-05 6.23D-05 225.0 + 6 -595.5802863320 2.09D-05 1.74D-05 225.2 + 7 -595.5802863390 5.81D-06 4.90D-06 225.4 + 8 -595.5802863339 1.63D-06 1.38D-06 225.5 + 9 -595.5802863381 4.57D-07 3.81D-07 225.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5802863381 + (electrostatic) solvation energy = 595.5802863381 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580286338145 + One-electron energy = -981.424018882293 + Two-electron energy = 308.655207234013 + Nuclear repulsion energy = 70.964339479825 + COSMO energy = 6.224185830310 + + Time for solution = 1.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0833 + 2 -25.7795 + 3 -11.2954 + 4 -10.4711 + 5 -7.9345 + 6 -7.9322 + 7 -7.9322 + 8 -1.2131 + 9 -1.0416 + 10 -0.9255 + 11 -0.5995 + 12 -0.5591 + 13 -0.4568 + 14 -0.4370 + 15 -0.4342 + 16 -0.3242 + 17 -0.3238 + 18 -0.3139 + 19 0.0592 + 20 0.2751 + 21 0.3032 + 22 0.3226 + 23 0.7136 + 24 0.7862 + 25 0.7996 + 26 0.8871 + 27 0.9699 + 28 1.0008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.213103D+00 + MO Center= 9.6D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.838582 2 F s 10 -0.254198 2 F s + 11 0.227174 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.041609D+00 + MO Center= 4.8D-01, -1.2D+00, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.549404 6 Cl s 34 0.483429 6 Cl s + 26 -0.439983 6 Cl s 6 0.209991 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.254683D-01 + MO Center= -1.7D-01, 3.0D-01, -2.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.608326 1 C s 34 -0.215629 6 Cl s + 2 0.202016 1 C s 30 -0.198709 6 Cl s + 1 -0.196623 1 C s 26 0.165676 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-5.995150D-01 + MO Center= -3.2D-01, 4.2D-01, -5.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323466 1 C px 7 0.258552 1 C px + 5 -0.238095 1 C pz 21 0.228928 4 H s + 23 -0.211739 5 H s 9 -0.189341 1 C pz + 22 0.174971 4 H s 24 -0.168664 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.590707D-01 + MO Center= -7.7D-02, 6.0D-01, -4.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.273946 1 C pz 9 0.246704 1 C pz + 19 0.224219 3 H s 20 0.218165 3 H s + 3 0.205511 1 C px 7 0.185944 1 C px + 4 0.161908 1 C py 8 0.150811 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.568056D-01 + MO Center= 4.1D-01, -1.0D+00, 5.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.320504 6 Cl py 33 -0.289006 6 Cl pz + 36 0.284656 6 Cl py 37 -0.259942 6 Cl pz + 31 -0.221988 6 Cl px 8 -0.219317 1 C py + 35 -0.200390 6 Cl px 4 -0.185578 1 C py + 28 -0.152769 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.369992D-01 + MO Center= 5.7D-01, -1.4D+00, 7.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477640 6 Cl px 35 0.436423 6 Cl px + 33 -0.347868 6 Cl pz 37 -0.317576 6 Cl pz + 27 -0.221749 6 Cl px 29 0.161495 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.342409D-01 + MO Center= 5.6D-01, -1.3D+00, 7.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.404716 6 Cl py 36 0.369333 6 Cl py + 33 0.344757 6 Cl pz 37 0.315697 6 Cl pz + 31 0.237677 6 Cl px 35 0.217670 6 Cl px + 28 -0.188264 6 Cl py 29 -0.159682 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.242211D-01 + MO Center= 9.6D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.601910 2 F px 12 0.471957 2 F px + 18 -0.231008 2 F pz 14 -0.181085 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.238019D-01 + MO Center= 9.6D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.451756 2 F pz 17 0.447527 2 F py + 14 -0.354829 2 F pz 13 0.350643 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.138710D-01 + MO Center= 9.3D-01, 3.1D+00, 1.8D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.450659 2 F py 18 0.393447 2 F pz + 13 0.351317 2 F py 14 0.307617 2 F pz + 20 -0.224625 3 H s 16 0.200834 2 F px + 6 0.180042 1 C s 12 0.157028 2 F px + + Vector 19 Occ=0.000000D+00 E= 5.922432D-02 + MO Center= 4.5D-02, -2.3D-01, 4.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.608996 1 C s 8 -0.574478 1 C py + 36 -0.413975 6 Cl py 4 -0.310263 1 C py + 9 0.257750 1 C pz 32 -0.255492 6 Cl py + 37 0.246649 6 Cl pz 35 0.188469 6 Cl px + 34 -0.184665 6 Cl s 7 0.164290 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.750728D-01 + MO Center= -1.6D-01, 9.7D-01, -9.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.678501 1 C s 20 -1.145140 3 H s + 24 -0.863439 5 H s 22 -0.758466 4 H s + 8 0.659139 1 C py 4 0.202502 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.032299D-01 + MO Center= -4.9D-01, 7.4D-01, -2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.276089 5 H s 20 -0.934010 3 H s + 7 0.800415 1 C px 9 0.748544 1 C pz + 6 -0.703581 1 C s 22 0.697547 4 H s + 8 0.277445 1 C py 3 0.217573 1 C px + 5 0.206467 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.226244D-01 + MO Center= -2.0D-01, 5.1D-01, -9.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.656244 4 H s 24 -1.040280 5 H s + 7 -0.944311 1 C px 9 0.906351 1 C pz + 6 -0.320624 1 C s 3 -0.222339 1 C px + 5 0.215248 1 C pz 20 -0.166893 3 H s + + Vector 23 Occ=0.000000D+00 E= 7.135570D-01 + MO Center= 7.2D-01, -1.8D+00, 9.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.719695 6 Cl s 34 -1.640591 6 Cl s + 26 -0.396508 6 Cl s 32 -0.360969 6 Cl py + 36 0.289720 6 Cl py 33 0.198609 6 Cl pz + 37 -0.159301 6 Cl pz 31 0.155152 6 Cl px + + Vector 24 Occ=0.000000D+00 E= 7.862440D-01 + MO Center= 4.1D-01, -1.0D+00, 5.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.870702 6 Cl px 35 -0.790314 6 Cl px + 33 -0.639126 6 Cl pz 37 0.580686 6 Cl pz + 7 -0.338329 1 C px 3 0.275788 1 C px + 9 0.266476 1 C pz 21 0.253893 4 H s + 27 -0.252776 6 Cl px 23 -0.221204 5 H s + + Vector 25 Occ=0.000000D+00 E= 7.995972D-01 + MO Center= 4.7D-01, -1.2D+00, 6.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.787336 6 Cl pz 37 -0.746822 6 Cl pz + 32 0.619986 6 Cl py 31 0.562259 6 Cl px + 36 -0.553328 6 Cl py 35 -0.534882 6 Cl px + 9 -0.228682 1 C pz 29 -0.227054 6 Cl pz + 5 0.190672 1 C pz 28 -0.179592 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.871023D-01 + MO Center= 3.7D-01, -8.7D-01, 4.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.208493 6 Cl py 34 0.978549 6 Cl s + 32 -0.950276 6 Cl py 30 -0.771794 6 Cl s + 8 0.593308 1 C py 9 -0.572508 1 C pz + 37 -0.516392 6 Cl pz 35 -0.459741 6 Cl px + 33 0.387462 6 Cl pz 31 0.355666 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.698577D-01 + MO Center= 4.9D-02, -8.2D-02, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.040196 1 C px 9 -0.904396 1 C pz + 3 -0.535508 1 C px 37 0.525270 6 Cl pz + 35 -0.522385 6 Cl px 5 0.513283 1 C pz + 21 -0.468732 4 H s 33 -0.431602 6 Cl pz + 31 0.420718 6 Cl px 23 0.363387 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.000781D+00 + MO Center= -1.5D-01, -6.9D-02, -2.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.858969 1 C pz 7 0.796725 1 C px + 8 0.665073 1 C py 5 -0.563517 1 C pz + 3 -0.505446 1 C px 4 -0.455204 1 C py + 37 -0.426396 6 Cl pz 35 -0.412503 6 Cl px + 23 0.354102 5 H s 33 0.347343 6 Cl pz + + + center of mass + -------------- + x = 0.97624944 y = 0.43542066 z = 1.54916022 + + moments of inertia (a.u.) + ------------------ + 1092.150171768229 -63.275746707684 -74.131431598922 + -63.275746707684 192.690749156982 -198.163371670255 + -74.131431598922 -198.163371670255 997.068173623922 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.49 1.99 0.37 1.37 1.20 1.57 + 2 F 9 9.93 1.98 0.41 2.47 1.60 3.46 + 3 H 1 0.74 0.37 0.37 + 4 H 1 0.69 0.45 0.24 + 5 H 1 0.70 0.44 0.26 + 6 Cl 17 17.45 2.00 1.96 5.90 1.10 2.92 0.92 2.65 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.503446 0.000000 31.424278 + 1 0 1 0 -3.689391 0.000000 15.613008 + 1 0 0 1 -4.322856 0.000000 49.882277 + + 2 2 0 0 -22.769318 0.000000 58.358052 + 2 1 1 0 -9.136198 0.000000 41.977375 + 2 1 0 1 -6.372021 0.000000 85.768215 + 2 0 2 0 -55.797862 0.000000 463.296625 + 2 0 1 1 -17.997692 0.000000 113.523300 + 2 0 0 2 -31.107815 0.000000 151.338164 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.378456 0.756432 -0.562968 -0.010639 -0.087617 -0.040126 + 2 F 1.811124 5.969837 3.445840 -0.012939 -0.000494 0.031759 + 3 H 0.444444 2.535935 0.811376 0.036584 0.074713 0.009473 + 4 H 0.442537 0.990398 -2.466788 -0.002236 0.026660 -0.019750 + 5 H -2.511145 0.968098 -0.636782 -0.033537 0.030150 -0.011006 + 6 Cl 1.118769 -2.773444 1.443513 0.022766 -0.043412 0.029650 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 6 energy= -595.580286 + string: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24553020 2.29974748 0.02158663 2.000 - 2 -0.45485757 4.97548416 0.33122410 1.720 - 3 0.79859606 1.78536363 1.66430366 1.300 - 4 0.76428059 1.77639698 -1.68571396 1.300 - 5 -2.07128413 1.37146627 -0.02543390 1.300 - 6 0.60802947 -3.39878229 0.31245517 2.050 + 1 -0.46789307 0.80079279 -0.62634741 2.000 + 2 2.79272190 7.26773710 4.26245257 1.720 + 3 0.69841467 2.97139497 1.07840917 1.300 + 4 0.44339959 0.99009428 -2.46673642 1.300 + 5 -2.98595330 0.45877727 -0.93006010 1.300 + 6 1.58121767 -3.77086598 1.33830784 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 20, 176 ) 176 - 2 ( 23, 359 ) 359 - 3 ( 10, 128 ) 128 - 4 ( 11, 146 ) 146 - 5 ( 14, 140 ) 140 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 106 - molecular surface = 90.250 angstrom**2 - molecular volume = 55.712 angstrom**3 - G(cav/disp) = 1.311 kcal/mol + 1 ( 19, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 19, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 29, 0 ) 0 + number of -cosmo- surface points = 131 + molecular surface = 136.826 angstrom**2 + molecular volume = 82.342 angstrom**3 + G(cav/disp) = 1.544 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 225.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 225.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.4065621445 5.59D-01 1.76D-01 225.9 + 2 -595.4297180361 1.61D-01 5.58D-02 226.0 + 3 -595.4344543545 2.14D-02 1.61D-02 226.1 + 4 -595.4346743379 5.75D-03 4.59D-03 226.3 + 5 -595.4346922858 1.64D-03 1.28D-03 226.5 + 6 -595.4346937437 4.70D-04 3.54D-04 226.7 + 7 -595.4346938605 1.34D-04 9.84D-05 226.9 + 8 -595.4346938700 3.86D-05 2.74D-05 227.2 + 9 -595.4346938733 1.11D-05 7.66D-06 227.4 + 10 -595.4346938694 3.20D-06 2.15D-06 227.6 + 11 -595.4346938669 9.42D-07 6.04D-07 227.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.4346938669 + (electrostatic) solvation energy = 595.4346938669 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.434693866853 + One-electron energy = -954.939752127692 + Two-electron energy = 295.928101558858 + Nuclear repulsion energy = 57.619690594343 + COSMO energy = 5.957266107637 + + Time for solution = 1.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0262 + 2 -25.7508 + 3 -11.3790 + 4 -10.4141 + 5 -7.8772 + 6 -7.8763 + 7 -7.8763 + 8 -1.1965 + 9 -0.9835 + 10 -0.9258 + 11 -0.5963 + 12 -0.5302 + 13 -0.3992 + 14 -0.3988 + 15 -0.3962 + 16 -0.3057 + 17 -0.3057 + 18 -0.3039 + 19 -0.0101 + 20 0.1212 + 21 0.2137 + 22 0.2995 + 23 0.7100 + 24 0.8101 + 25 0.8317 + 26 0.8623 + 27 0.9273 + 28 1.0114 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.196545D+00 + MO Center= 1.5D+00, 3.8D+00, 2.3D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842899 2 F s 10 -0.254363 2 F s + 11 0.224681 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.835455D-01 + MO Center= 7.7D-01, -1.8D+00, 6.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.552638 6 Cl s 34 0.531856 6 Cl s + 26 -0.454178 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.257732D-01 + MO Center= -1.5D-01, 3.5D-01, -5.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615830 1 C s 2 0.226104 1 C s + 1 -0.203745 1 C s 21 0.186652 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.962555D-01 + MO Center= -5.3D-01, 3.9D-01, -4.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.321171 1 C px 7 0.271086 1 C px + 5 -0.251199 1 C pz 21 0.220341 4 H s + 23 -0.193466 5 H s 24 -0.191762 5 H s + 9 -0.188212 1 C pz 6 -0.162908 1 C s + 22 0.163693 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.302102D-01 + MO Center= -9.6D-02, 7.8D-01, -2.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.274300 1 C pz 9 0.270003 1 C pz + 20 0.263372 3 H s 7 0.201094 1 C px + 19 0.198725 3 H s 8 0.191132 1 C py + 3 0.178802 1 C px 4 0.172307 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.992103D-01 + MO Center= 8.3D-01, -2.0D+00, 7.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.506934 6 Cl pz 37 0.503193 6 Cl pz + 31 -0.252864 6 Cl px 35 -0.248227 6 Cl px + 29 -0.239543 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.987659D-01 + MO Center= 8.3D-01, -2.0D+00, 7.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477176 6 Cl px 35 0.473383 6 Cl px + 33 0.248357 6 Cl pz 37 0.247149 6 Cl pz + 27 -0.225458 6 Cl px 32 0.183367 6 Cl py + 36 0.177263 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-3.962024D-01 + MO Center= 7.4D-01, -1.8D+00, 6.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.509115 6 Cl py 32 0.501502 6 Cl py + 28 -0.238909 6 Cl py 35 -0.167138 6 Cl px + 31 -0.162251 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.057135D-01 + MO Center= 1.5D+00, 3.8D+00, 2.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.481977 2 F pz 16 -0.409951 2 F px + 14 0.373084 2 F pz 12 -0.317336 2 F px + 17 -0.155622 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.057015D-01 + MO Center= 1.5D+00, 3.8D+00, 2.3D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.444301 2 F px 17 -0.408162 2 F py + 12 0.343942 2 F px 13 -0.315932 2 F py + 18 0.246117 2 F pz 14 0.190535 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.039394D-01 + MO Center= 1.5D+00, 3.8D+00, 2.2D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.482376 2 F py 13 0.372315 2 F py + 18 0.362083 2 F pz 14 0.279490 2 F pz + 16 0.242588 2 F px 12 0.187273 2 F px + + Vector 19 Occ=0.000000D+00 E=-1.007854D-02 + MO Center= -8.6D-02, 1.3D-01, -1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.469333 1 C py 6 0.448340 1 C s + 4 -0.306941 1 C py 9 0.255728 1 C pz + 20 -0.241592 3 H s 36 -0.210611 6 Cl py + 7 0.191993 1 C px 24 -0.185103 5 H s + 5 0.178070 1 C pz 32 -0.178693 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 1.211556D-01 + MO Center= -5.6D-03, 1.1D+00, 2.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.919998 3 H s 6 -0.704177 1 C s + 8 -0.540156 1 C py 24 0.378660 5 H s + 4 -0.265653 1 C py 9 -0.220371 1 C pz + 19 0.192415 3 H s + + Vector 21 Occ=0.000000D+00 E= 2.137254D-01 + MO Center= -1.1D+00, 3.9D-01, -3.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.264707 5 H s 7 0.793514 1 C px + 6 -0.648148 1 C s 20 -0.427463 3 H s + 9 0.335650 1 C pz 3 0.307299 1 C px + 8 0.229715 1 C py 22 0.213543 4 H s + + Vector 22 Occ=0.000000D+00 E= 2.995458D-01 + MO Center= 2.1D-01, 5.2D-01, -1.3D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.944646 4 H s 6 -1.158031 1 C s + 9 0.952764 1 C pz 7 -0.589911 1 C px + 5 0.238434 1 C pz 24 -0.199378 5 H s + 3 -0.160079 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.100153D-01 + MO Center= 8.2D-01, -1.9D+00, 6.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.766915 6 Cl s 34 -1.629782 6 Cl s + 26 -0.420862 6 Cl s 4 -0.241557 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.100789D-01 + MO Center= 5.0D-01, -1.3D+00, 4.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.860847 6 Cl pz 37 -0.785517 6 Cl pz + 9 -0.593098 1 C pz 31 -0.558638 6 Cl px + 35 0.506620 6 Cl px 5 0.375317 1 C pz + 7 0.358307 1 C px 21 -0.343001 4 H s + 29 -0.250856 6 Cl pz 3 -0.240333 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.317281D-01 + MO Center= 7.6D-01, -1.8D+00, 6.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.885411 6 Cl px 35 -0.825380 6 Cl px + 32 0.572072 6 Cl py 33 0.557492 6 Cl pz + 36 -0.532765 6 Cl py 37 -0.519497 6 Cl pz + 27 -0.256473 6 Cl px 7 -0.206382 1 C px + 3 0.188160 1 C px 28 -0.165663 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.622518D-01 + MO Center= 6.6D-01, -1.6D+00, 5.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.985404 6 Cl py 36 -0.897350 6 Cl py + 31 -0.445966 6 Cl px 35 0.406219 6 Cl px + 4 -0.382433 1 C py 28 -0.286870 6 Cl py + 33 -0.268717 6 Cl pz 37 0.236296 6 Cl pz + 8 0.182800 1 C py 5 0.177322 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.273064D-01 + MO Center= 4.4D-02, -3.0D-01, 5.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.124884 1 C pz 5 -0.676048 1 C pz + 33 0.588166 6 Cl pz 37 -0.588887 6 Cl pz + 21 0.509224 4 H s 7 -0.496904 1 C px + 35 0.370815 6 Cl px 31 -0.351109 6 Cl px + 6 -0.275724 1 C s 22 0.253868 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.011418D+00 + MO Center= 2.6D-02, 5.1D-01, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.116134 1 C px 20 -0.939957 3 H s + 3 -0.756831 1 C px 8 0.750655 1 C py + 24 0.548295 5 H s 4 -0.524729 1 C py + 19 0.464503 3 H s 9 0.460762 1 C pz + 5 -0.338784 1 C pz 35 -0.312441 6 Cl px + + + center of mass + -------------- + x = 1.46218677 y = 0.29390760 z = 1.70930465 + + moments of inertia (a.u.) + ------------------ + 1731.682996749507 -144.110768206917 -133.695835127180 + -144.110768206917 319.522290801057 -371.726384296152 + -133.695835127180 -371.726384296152 1612.972715411654 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.26 1.99 0.40 1.19 1.23 1.45 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.65 0.24 0.41 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.65 0.32 0.32 + 6 Cl 17 17.80 2.00 1.96 5.91 1.07 2.92 0.97 2.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.452983 0.000000 47.363700 + 1 0 1 0 -3.125059 0.000000 10.529936 + 1 0 0 1 -5.871750 0.000000 55.036835 + + 2 2 0 0 -27.783527 0.000000 123.611746 + 2 1 1 0 -15.210618 0.000000 80.203672 + 2 1 0 1 -12.435177 0.000000 147.304179 + 2 0 2 0 -80.753126 0.000000 730.977902 + 2 0 1 1 -26.750526 0.000000 190.339552 + 2 0 0 2 -38.231783 0.000000 204.431304 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.467893 0.800793 -0.626347 0.045378 -0.084430 -0.022167 + 2 F 2.792722 7.267737 4.262453 0.001765 0.002982 0.002272 + 3 H 0.698415 2.971395 1.078409 0.040209 0.084149 0.045139 + 4 H 0.443400 0.990094 -2.466736 -0.006389 0.023688 -0.011632 + 5 H -2.985953 0.458777 -0.930060 -0.094072 0.001074 -0.026600 + 6 Cl 1.581218 -3.770866 1.338308 0.013109 -0.027463 0.012988 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 7 energy= -595.434694 + string: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48706550 0.76314110 -0.62717253 2.000 + 2 3.52604715 8.57556452 5.06160431 1.720 + 3 0.96349691 3.38213847 1.38410967 1.300 + 4 0.44224951 0.99193688 -2.47003436 1.300 + 5 -3.49157273 0.28883859 -1.48663981 1.300 + 6 1.90342489 -4.90135050 1.82608166 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 24, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 24, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 31, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 149.003 angstrom**2 + molecular volume = 89.414 angstrom**3 + G(cav/disp) = 1.605 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 227.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 227.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2646879350 4.63D-01 1.73D-01 228.0 + 2 -595.2805886278 1.11D-01 3.88D-02 228.0 + 3 -595.2844113831 1.67D-02 8.52D-03 228.2 + 4 -595.2845217970 4.05D-03 2.74D-03 228.3 + 5 -595.2845294297 1.61D-03 1.08D-03 228.6 + 6 -595.2845306578 6.71D-04 4.48D-04 228.8 + 7 -595.2845308734 2.83D-04 1.87D-04 229.0 + 8 -595.2845309130 1.20D-04 7.88D-05 229.3 + 9 -595.2845309232 5.05D-05 3.32D-05 229.5 + 10 -595.2845309214 2.13D-05 1.40D-05 229.8 + 11 -595.2845309318 9.01D-06 5.94D-06 229.9 + 12 -595.2845309060 3.81D-06 2.51D-06 230.1 + 13 -595.2845309273 1.61D-06 1.08D-06 230.2 + 14 -595.2845309236 6.83D-07 4.72D-07 230.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2845309236 + (electrostatic) solvation energy = 595.2845309236 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.284530923567 + One-electron energy = -936.056883447155 + Two-electron energy = 286.913266525488 + Nuclear repulsion energy = 47.838768705535 + COSMO energy = 6.020317292564 + + Time for solution = 2.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9866 + 2 -25.7453 + 3 -11.3912 + 4 -10.3757 + 5 -7.8387 + 6 -7.8385 + 7 -7.8385 + 8 -1.1932 + 9 -0.9522 + 10 -0.9089 + 11 -0.5468 + 12 -0.4738 + 13 -0.3737 + 14 -0.3735 + 15 -0.3720 + 16 -0.3021 + 17 -0.3021 + 18 -0.3020 + 19 -0.0512 + 20 0.0486 + 21 0.1211 + 22 0.2932 + 23 0.7143 + 24 0.8231 + 25 0.8481 + 26 0.8595 + 27 0.9056 + 28 0.9908 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193234D+00 + MO Center= 1.9D+00, 4.5D+00, 2.7D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843369 2 F s 10 -0.254355 2 F s + 11 0.224275 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.522026D-01 + MO Center= 1.0D+00, -2.6D+00, 9.6D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.561010 6 Cl s 30 0.555476 6 Cl s + 26 -0.464459 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.089310D-01 + MO Center= -1.3D-01, 4.4D-01, -6.7D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.620988 1 C s 2 0.236590 1 C s + 21 0.211098 4 H s 1 -0.206994 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.468156D-01 + MO Center= -4.9D-01, 4.3D-01, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.331214 1 C s 5 0.312247 1 C pz + 3 -0.254607 1 C px 9 0.250985 1 C pz + 7 -0.225845 1 C px 21 -0.221101 4 H s + 24 0.187393 5 H s 22 -0.185991 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.738121D-01 + MO Center= -3.1D-01, 7.0D-01, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.279665 1 C px 20 0.260124 3 H s + 9 0.250803 1 C pz 3 0.227169 1 C px + 24 -0.216996 5 H s 5 0.215681 1 C pz + 8 0.187575 1 C py 19 0.158745 3 H s + 23 -0.150921 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.737121D-01 + MO Center= 1.0D+00, -2.6D+00, 9.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.440678 6 Cl pz 33 0.422153 6 Cl pz + 35 -0.375301 6 Cl px 31 -0.360162 6 Cl px + 29 -0.201548 6 Cl pz 27 0.171880 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.734842D-01 + MO Center= 1.0D+00, -2.6D+00, 9.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.365399 6 Cl px 31 0.350712 6 Cl px + 37 0.330746 6 Cl pz 33 0.317458 6 Cl pz + 36 0.304037 6 Cl py 32 0.291725 6 Cl py + 27 -0.167368 6 Cl px 29 -0.151498 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.720488D-01 + MO Center= 9.9D-01, -2.5D+00, 9.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.489224 6 Cl py 32 0.463897 6 Cl py + 35 -0.246338 6 Cl px 31 -0.234255 6 Cl px + 28 -0.222038 6 Cl py 37 -0.178258 6 Cl pz + 33 -0.168268 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.021387D-01 + MO Center= 1.9D+00, 4.5D+00, 2.7D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.525908 2 F pz 14 0.406149 2 F pz + 16 -0.309878 2 F px 12 -0.239310 2 F px + 17 -0.229776 2 F py 13 -0.177448 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.021371D-01 + MO Center= 1.9D+00, 4.5D+00, 2.7D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.523167 2 F px 12 0.404030 2 F px + 17 -0.358811 2 F py 13 -0.277105 2 F py + 18 0.151493 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.019730D-01 + MO Center= 1.9D+00, 4.5D+00, 2.7D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.493747 2 F py 13 0.381203 2 F py + 18 0.354731 2 F pz 14 0.273877 2 F pz + 16 0.235914 2 F px 12 0.182137 2 F px + + Vector 19 Occ=0.000000D+00 E=-5.117410D-02 + MO Center= -1.9D-01, 7.1D-01, 3.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.482477 3 H s 6 0.460908 1 C s + 24 -0.332070 5 H s 8 -0.301593 1 C py + 9 0.214361 1 C pz 4 -0.204449 1 C py + 19 -0.185650 3 H s 5 0.175011 1 C pz + + Vector 20 Occ=0.000000D+00 E= 4.864887D-02 + MO Center= -1.1D-01, 8.1D-01, -3.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.604588 1 C py 20 -0.557279 3 H s + 4 0.355206 1 C py 6 0.275205 1 C s + 24 -0.238691 5 H s 7 -0.188910 1 C px + 19 -0.164817 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.210874D-01 + MO Center= -1.0D+00, 4.2D-01, -4.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.871352 5 H s 7 0.612176 1 C px + 20 -0.385206 3 H s 3 0.330697 1 C px + 9 0.278846 1 C pz 6 -0.265074 1 C s + 23 0.187450 5 H s 8 0.183049 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.932188D-01 + MO Center= 2.3D-01, 5.2D-01, -1.3D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.923926 4 H s 6 -1.234341 1 C s + 9 0.939360 1 C pz 7 -0.484005 1 C px + 5 0.247138 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.142508D-01 + MO Center= 8.5D-01, -2.2D+00, 8.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.748536 6 Cl s 34 -1.607151 6 Cl s + 26 -0.418981 6 Cl s 4 -0.277637 1 C py + 8 0.160375 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.230583D-01 + MO Center= 7.9D-01, -2.1D+00, 7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.875855 6 Cl py 36 -0.781951 6 Cl py + 30 -0.490127 6 Cl s 34 0.466869 6 Cl s + 4 -0.451374 1 C py 31 -0.375719 6 Cl px + 33 -0.351331 6 Cl pz 35 0.335525 6 Cl px + 8 0.326163 1 C py 37 0.313191 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.480948D-01 + MO Center= 6.8D-01, -1.8D+00, 6.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.883603 6 Cl pz 37 -0.815615 6 Cl pz + 31 -0.603889 6 Cl px 9 -0.565055 1 C pz + 35 0.556831 6 Cl px 7 0.360565 1 C px + 5 0.343799 1 C pz 21 -0.297746 4 H s + 29 -0.256909 6 Cl pz 3 -0.254655 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.595158D-01 + MO Center= 9.8D-01, -2.5D+00, 9.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.898611 6 Cl px 35 -0.835301 6 Cl px + 32 0.617589 6 Cl py 36 -0.574252 6 Cl py + 33 0.570221 6 Cl pz 37 -0.530029 6 Cl pz + 27 -0.260708 6 Cl px 28 -0.179162 6 Cl py + 29 -0.165436 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.055652D-01 + MO Center= 5.0D-02, -4.0D-01, 8.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.017864 1 C pz 7 -0.631743 1 C px + 5 -0.596301 1 C pz 21 0.516161 4 H s + 33 0.492144 6 Cl pz 37 -0.469859 6 Cl pz + 3 0.415342 1 C px 31 -0.395100 6 Cl px + 35 0.378987 6 Cl px 6 -0.304640 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.907985D-01 + MO Center= -4.0D-01, 4.1D-01, -2.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.924453 1 C px 24 0.829977 5 H s + 3 -0.672318 1 C px 8 0.661431 1 C py + 20 -0.629086 3 H s 9 0.576976 1 C pz + 4 -0.542425 1 C py 5 -0.460247 1 C pz + 23 -0.426780 5 H s 19 0.287133 3 H s + + + center of mass + -------------- + x = 1.82057660 y = 0.07804685 z = 2.17274995 + + moments of inertia (a.u.) + ------------------ + 2549.060506265871 -236.680537180247 -196.854576926646 + -236.680537180247 443.171529959221 -496.039390563573 + -196.854576926646 -496.039390563573 2406.882189712612 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.42 1.08 1.31 1.39 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.54 0.16 0.38 + 4 H 1 0.66 0.46 0.20 + 5 H 1 0.64 0.22 0.42 + 6 Cl 17 17.97 2.00 1.96 5.91 1.05 2.93 0.99 3.14 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.839452 0.000000 59.084428 + 1 0 1 0 -2.176640 0.000000 3.098883 + 1 0 0 1 -7.483937 0.000000 70.262227 + + 2 2 0 0 -32.630802 0.000000 188.226912 + 2 1 1 0 -20.059660 0.000000 114.000275 + 2 1 0 1 -18.713693 0.000000 226.980627 + 2 0 2 0 -111.806696 0.000000 1086.258319 + 2 0 1 1 -33.604587 0.000000 237.430509 + 2 0 0 2 -47.035450 0.000000 299.853305 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.487066 0.763141 -0.627173 0.062120 -0.082733 0.011025 + 2 F 3.526047 8.575565 5.061604 0.000189 0.000359 0.000370 + 3 H 0.963497 3.382138 1.384110 0.033075 0.070869 0.036793 + 4 H 0.442250 0.991937 -2.470034 -0.008307 0.020091 -0.012193 + 5 H -3.491573 0.288839 -1.486640 -0.089484 -0.001873 -0.038896 + 6 Cl 1.903425 -4.901350 1.826082 0.002407 -0.006713 0.002900 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 8 energy= -595.284531 + string: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48126085 0.73832046 -0.62359130 2.000 + 2 4.21268359 9.97060440 5.90895183 1.720 + 3 1.18411696 3.83321532 1.66503328 1.300 + 4 0.40418877 1.02290528 -2.52772992 1.300 + 5 -3.97836957 0.19480081 -2.05264958 1.300 + 6 2.21492159 -6.02404307 2.25510350 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 26, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 24, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 162.526 angstrom**2 + molecular volume = 97.262 angstrom**3 + G(cav/disp) = 1.673 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 230.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 230.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1614462548 2.93D-01 1.37D-01 230.6 + 2 -595.1701103443 1.12D-01 4.41D-02 230.7 + 3 -595.1724681532 1.47D-02 1.08D-02 230.8 + 4 -595.1726080768 7.65D-03 6.80D-03 231.0 + 5 -595.1726738964 2.44D-03 1.69D-03 231.3 + 6 -595.1726757996 6.94D-04 5.20D-04 231.5 + 7 -595.1726759850 2.66D-04 1.77D-04 231.8 + 8 -595.1726760369 8.96D-05 5.74D-05 232.1 + 9 -595.1726760344 4.14D-05 3.50D-05 232.4 + 10 -595.1726760297 1.47D-05 9.67D-06 232.6 + 11 -595.1726760503 4.98D-06 3.22D-06 232.8 + 12 -595.1726760382 2.27D-06 1.93D-06 233.0 + 13 -595.1726760490 8.73D-07 5.71D-07 233.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1726760490 + (electrostatic) solvation energy = 595.1726760490 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.172676049008 + One-electron energy = -922.550879389497 + Two-electron energy = 280.375224056366 + Nuclear repulsion energy = 40.904201465974 + COSMO energy = 6.098777818149 + + Time for solution = 2.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9786 + 2 -25.7451 + 3 -11.3703 + 4 -10.3681 + 5 -7.8311 + 6 -7.8310 + 7 -7.8310 + 8 -1.1931 + 9 -0.9466 + 10 -0.8819 + 11 -0.5077 + 12 -0.4036 + 13 -0.3688 + 14 -0.3688 + 15 -0.3684 + 16 -0.3020 + 17 -0.3020 + 18 -0.3020 + 19 -0.0877 + 20 0.0392 + 21 0.0586 + 22 0.2911 + 23 0.7275 + 24 0.8456 + 25 0.8653 + 26 0.8661 + 27 0.9173 + 28 0.9675 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193145D+00 + MO Center= 2.2D+00, 5.3D+00, 3.1D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843401 2 F s 10 -0.254353 2 F s + 11 0.224241 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.466387D-01 + MO Center= 1.2D+00, -3.2D+00, 1.2D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564963 6 Cl s 30 0.554852 6 Cl s + 26 -0.465365 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.818769D-01 + MO Center= -1.0D-01, 4.5D-01, -7.0D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.616091 1 C s 2 0.240161 1 C s + 21 0.215948 4 H s 1 -0.206790 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.076700D-01 + MO Center= -3.5D-01, 4.6D-01, -2.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.435113 1 C s 5 0.358145 1 C pz + 9 0.306118 1 C pz 21 -0.219461 4 H s + 22 -0.208441 4 H s 3 -0.190177 1 C px + 7 -0.166740 1 C px + + Vector 12 Occ=2.000000D+00 E=-4.036380D-01 + MO Center= -6.1D-01, 6.0D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -0.335547 5 H s 7 0.324214 1 C px + 20 0.255565 3 H s 3 0.246022 1 C px + 9 0.205189 1 C pz 8 0.176848 1 C py + 23 -0.168778 5 H s 5 0.150663 1 C pz + + Vector 13 Occ=2.000000D+00 E=-3.687934D-01 + MO Center= 1.2D+00, -3.2D+00, 1.2D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.481365 6 Cl pz 33 0.456739 6 Cl pz + 35 -0.327497 6 Cl px 31 -0.310872 6 Cl px + 29 -0.218514 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.687540D-01 + MO Center= 1.2D+00, -3.2D+00, 1.2D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.439081 6 Cl px 31 0.416723 6 Cl px + 37 0.291508 6 Cl pz 33 0.276640 6 Cl pz + 36 0.247391 6 Cl py 32 0.234964 6 Cl py + 27 -0.199359 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.683574D-01 + MO Center= 1.2D+00, -3.2D+00, 1.2D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.526478 6 Cl py 32 0.498947 6 Cl py + 28 -0.238774 6 Cl py 35 -0.197472 6 Cl px + 31 -0.187112 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.020333D-01 + MO Center= 2.2D+00, 5.3D+00, 3.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432548 2 F py 18 0.367571 2 F pz + 13 0.333972 2 F py 16 0.321349 2 F px + 14 0.283804 2 F pz 12 0.248117 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.020288D-01 + MO Center= 2.2D+00, 5.3D+00, 3.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.538570 2 F pz 14 0.415845 2 F pz + 17 -0.282321 2 F py 16 -0.236022 2 F px + 13 -0.217987 2 F py 12 -0.182239 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.020283D-01 + MO Center= 2.2D+00, 5.3D+00, 3.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.516235 2 F px 12 0.398600 2 F px + 17 -0.398330 2 F py 13 -0.307561 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.769476D-02 + MO Center= -2.1D-01, 1.2D+00, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.579346 3 H s 24 0.399821 5 H s + 6 -0.343510 1 C s 19 0.242620 3 H s + 8 0.165772 1 C py 23 0.151302 5 H s + + Vector 20 Occ=0.000000D+00 E= 3.923362D-02 + MO Center= -1.4D-01, 6.0D-01, -1.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.661979 1 C py 4 0.399287 1 C py + 20 -0.353254 3 H s 7 -0.172044 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.864847D-02 + MO Center= -9.6D-01, 4.3D-01, -5.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.660254 5 H s 7 0.539778 1 C px + 3 0.343547 1 C px 20 -0.305312 3 H s + 9 0.246100 1 C pz 23 0.194354 5 H s + 5 0.153692 1 C pz + + Vector 22 Occ=0.000000D+00 E= 2.911200D-01 + MO Center= 2.0D-01, 5.4D-01, -1.3D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.858420 4 H s 6 -1.182752 1 C s + 9 0.929239 1 C pz 7 -0.428357 1 C px + 5 0.261098 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.274754D-01 + MO Center= 1.1D+00, -3.1D+00, 1.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.843646 6 Cl s 34 -1.699700 6 Cl s + 26 -0.440327 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.455945D-01 + MO Center= 9.3D-01, -2.6D+00, 9.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.958850 6 Cl py 36 -0.879655 6 Cl py + 4 -0.407395 1 C py 31 -0.398525 6 Cl px + 33 -0.381374 6 Cl pz 35 0.365639 6 Cl px + 37 0.349813 6 Cl pz 8 0.321505 1 C py + 28 -0.279342 6 Cl py 9 -0.230358 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.653207D-01 + MO Center= 1.1D+00, -3.1D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.992224 6 Cl pz 37 -0.921497 6 Cl pz + 31 -0.731489 6 Cl px 35 0.679349 6 Cl px + 29 -0.287976 6 Cl pz 27 0.212301 6 Cl px + 9 -0.152662 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.661404D-01 + MO Center= 1.2D+00, -3.2D+00, 1.2D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.895508 6 Cl px 35 -0.832031 6 Cl px + 32 0.615715 6 Cl py 33 0.611472 6 Cl pz + 36 -0.572082 6 Cl py 37 -0.568129 6 Cl pz + 27 -0.259871 6 Cl px 28 -0.178675 6 Cl py + 29 -0.177445 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.172589D-01 + MO Center= -2.5D-01, 2.5D-01, -1.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.105104 1 C pz 7 -0.724853 1 C px + 5 -0.673510 1 C pz 21 0.559381 4 H s + 3 0.538176 1 C px 6 -0.335605 1 C s + 22 0.242465 4 H s 31 -0.162464 6 Cl px + 35 0.154990 6 Cl px + + Vector 28 Occ=0.000000D+00 E= 9.674848D-01 + MO Center= 2.1D-02, -3.2D-01, -4.2D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.901522 1 C py 8 -0.811904 1 C py + 32 0.471994 6 Cl py 36 -0.462319 6 Cl py + 3 -0.356523 1 C px 7 0.318916 1 C px + 33 -0.213672 6 Cl pz 37 0.209217 6 Cl pz + 30 0.193642 6 Cl s 31 -0.188656 6 Cl px + + + center of mass + -------------- + x = 2.16411137 y = -0.10549299 z = 2.61916007 + + moments of inertia (a.u.) + ------------------ + 3565.396149731821 -347.104753878021 -269.322342625722 + -347.104753878021 591.956885334023 -661.221029620953 + -269.322342625722 -661.221029620953 3385.260438368982 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.17 1.99 0.45 1.02 1.37 1.34 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.44 0.12 0.33 + 4 H 1 0.70 0.46 0.24 + 5 H 1 0.69 0.18 0.50 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -6.699298 0.000000 70.290190 + 1 0 1 0 -1.690332 0.000000 -3.192448 + 1 0 0 1 -8.692106 0.000000 84.860432 + + 2 2 0 0 -38.346266 0.000000 261.902845 + 2 1 1 0 -26.451010 0.000000 153.245186 + 2 1 0 1 -25.963911 0.000000 319.862589 + 2 0 2 0 -147.721445 0.000000 1530.679707 + 2 0 1 1 -42.656822 0.000000 299.934583 + 2 0 0 2 -57.169725 0.000000 416.403087 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.481261 0.738320 -0.623591 0.052818 -0.060057 0.032006 + 2 F 4.212684 9.970604 5.908952 0.000051 0.000068 0.000082 + 3 H 1.184117 3.833215 1.665033 0.020700 0.049441 0.024823 + 4 H 0.404189 1.022905 -2.527730 -0.002519 0.013009 -0.020222 + 5 H -3.978370 0.194801 -2.052650 -0.070954 -0.002291 -0.036617 + 6 Cl 2.214922 -6.024043 2.255104 -0.000096 -0.000170 -0.000072 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 9 energy= -595.172676 + string: gmax,grms,xrms,xmax= 0.63993689637872264 0.10841927335476956 0.51499814047885772 5.4273975587950156 +@zts 7 0.514998 5.427398 -595.6511572 -595.5802863 -595.6498342 -595.0416333 -595.4129196 233.3 + string: Path Energy # 7 + string: 1 -595.65115723478709 + string: 2 -595.25396911300857 + string: 3 -595.04163333129429 + string: 4 -595.53301554331540 + string: 5 -595.52739964912894 + string: 6 -595.58028633814524 + string: 7 -595.43469386685342 + string: 8 -595.28453092356699 + string: 9 -595.17267604900780 + string: 10 -595.64983419772432 + string: iteration # 8 + string: Damped Verlet step, stepsize= 0.10000000000000001 + string: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49596076 1.04930006 -0.68485926 2.000 + 2 -0.02792360 4.15945724 1.53453696 1.720 + 3 0.18134325 1.95789743 0.40077384 1.300 + 4 0.54564099 0.94788593 -2.27444483 1.300 + 5 -2.07793024 0.75444551 -0.17041272 1.300 + 6 0.53146927 -1.19665393 0.60153897 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 16, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 2, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 11, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 90 + molecular surface = 87.160 angstrom**2 + molecular volume = 54.214 angstrom**3 + G(cav/disp) = 1.296 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 233.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 233.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2708043531 1.12D-01 3.80D-02 233.5 + 2 -595.2713120047 6.26D-03 1.48D-03 233.6 + 3 -595.2713168863 3.95D-04 1.43D-04 233.7 + 4 -595.2713169138 5.15D-05 2.07D-05 233.9 + 5 -595.2713169125 6.91D-06 2.97D-06 234.1 + 6 -595.2713169126 9.45D-07 4.15D-07 234.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2713169126 + (electrostatic) solvation energy = 595.2713169126 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.271316912594 + One-electron energy = -1065.937084332706 + Two-electron energy = 350.724622212092 + Nuclear repulsion energy = 112.861019338929 + COSMO energy = 7.080125869091 + + Time for solution = 0.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0490 + 2 -25.8130 + 3 -11.0626 + 4 -10.4598 + 5 -7.9249 + 6 -7.9176 + 7 -7.9174 + 8 -1.2972 + 9 -1.2424 + 10 -0.8604 + 11 -0.7061 + 12 -0.6717 + 13 -0.5209 + 14 -0.4122 + 15 -0.4001 + 16 -0.3587 + 17 -0.3559 + 18 -0.2741 + 19 0.3217 + 20 0.3638 + 21 0.3927 + 22 0.5363 + 23 0.7689 + 24 0.8099 + 25 0.8272 + 26 0.8325 + 27 0.9127 + 28 1.0897 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.297202D+00 + MO Center= -4.3D-03, 1.1D+00, 4.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.554021 2 F s 6 0.315299 1 C s + 30 0.279446 6 Cl s 26 -0.220984 6 Cl s + 10 -0.171787 2 F s 11 0.156579 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.242401D+00 + MO Center= 1.2D-02, 1.0D+00, 4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.573506 2 F s 6 -0.358253 1 C s + 30 -0.331720 6 Cl s 26 0.262304 6 Cl s + 10 -0.179021 2 F s 11 0.164562 2 F s + 34 -0.161371 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.603763D-01 + MO Center= 2.2D-02, 2.5D-04, 1.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.552591 1 C s 34 -0.542427 6 Cl s + 30 -0.398202 6 Cl s 26 0.319314 6 Cl s + 1 -0.156200 1 C s + + Vector 11 Occ=2.000000D+00 E=-7.060566D-01 + MO Center= -2.3D-01, 3.4D-01, -3.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.331822 1 C px 7 0.267945 1 C px + 23 -0.223533 5 H s 31 0.207481 6 Cl px + 21 0.170348 4 H s + + Vector 12 Occ=2.000000D+00 E=-6.716636D-01 + MO Center= -5.6D-02, 4.7D-01, -1.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.277688 1 C pz 33 0.229248 6 Cl pz + 9 0.212830 1 C pz 19 0.203765 3 H s + 4 0.198908 1 C py 15 -0.159292 2 F s + 8 0.154838 1 C py 21 -0.155309 4 H s + + Vector 13 Occ=2.000000D+00 E=-5.209391D-01 + MO Center= 4.1D-02, 9.0D-03, 4.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.417016 6 Cl py 34 -0.291272 6 Cl s + 4 -0.246796 1 C py 36 0.214503 6 Cl py + 8 -0.192913 1 C py 28 -0.192724 6 Cl py + 33 -0.190059 6 Cl pz 31 -0.159078 6 Cl px + 9 0.153978 1 C pz 5 0.150257 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.122259D-01 + MO Center= 1.7D-01, 1.4D-01, 3.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.397273 6 Cl pz 37 0.367254 6 Cl pz + 36 0.251094 6 Cl py 32 0.242158 6 Cl py + 17 0.219151 2 F py 31 0.212960 6 Cl px + 35 0.196477 6 Cl px 18 0.189984 2 F pz + 13 0.183769 2 F py 29 -0.181906 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.001241D-01 + MO Center= 1.9D-01, -3.6D-01, 2.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.479844 6 Cl px 35 0.473811 6 Cl px + 33 -0.289112 6 Cl pz 37 -0.285255 6 Cl pz + 27 -0.219813 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.587229D-01 + MO Center= -1.4D-02, 2.1D+00, 7.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.465328 2 F pz 14 0.366343 2 F pz + 17 -0.344591 2 F py 13 -0.274206 2 F py + 16 -0.260291 2 F px 12 -0.204990 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.558680D-01 + MO Center= -9.2D-03, 2.1D+00, 7.7D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.561574 2 F px 12 0.448248 2 F px + 20 0.381963 3 H s 6 -0.253769 1 C s + 18 0.210816 2 F pz 14 0.162433 2 F pz + 8 -0.155354 1 C py + + Vector 18 Occ=2.000000D+00 E=-2.740679D-01 + MO Center= 4.1D-03, 1.4D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.426321 2 F py 6 0.373037 1 C s + 13 0.332701 2 F py 18 0.321763 2 F pz + 36 -0.278557 6 Cl py 14 0.250695 2 F pz + 4 0.229852 1 C py 32 -0.228100 6 Cl py + 9 0.222169 1 C pz 8 0.200578 1 C py + + Vector 19 Occ=0.000000D+00 E= 3.216689D-01 + MO Center= -9.6D-02, 1.1D-01, -4.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.042215 1 C s 22 -1.238839 4 H s + 24 -1.153138 5 H s 34 -1.151117 6 Cl s + 36 -0.788526 6 Cl py 8 -0.749979 1 C py + 37 0.589528 6 Cl pz 35 0.393830 6 Cl px + 20 -0.191630 3 H s 30 0.164187 6 Cl s + + Vector 20 Occ=0.000000D+00 E= 3.638258D-01 + MO Center= 9.0D-02, 1.9D-01, -5.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.536562 4 H s 9 1.436031 1 C pz + 34 -1.334995 6 Cl s 36 -1.085249 6 Cl py + 8 -0.889741 1 C py 6 0.806378 1 C s + 35 0.544301 6 Cl px 37 0.520444 6 Cl pz + 24 -0.344196 5 H s 20 -0.305960 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.927119D-01 + MO Center= -8.2D-01, 2.6D-01, -3.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.574956 5 H s 7 1.812877 1 C px + 22 -1.318274 4 H s 9 -0.702468 1 C pz + 34 -0.620551 6 Cl s 36 -0.533374 6 Cl py + 6 -0.403811 1 C s 37 0.399002 6 Cl pz + 8 -0.367779 1 C py 3 0.225316 1 C px + + Vector 22 Occ=0.000000D+00 E= 5.362563D-01 + MO Center= 1.3D-01, 6.4D-01, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.491655 3 H s 6 -2.115668 1 C s + 8 -1.248713 1 C py 9 -1.220263 1 C pz + 7 -0.972937 1 C px 30 -0.609346 6 Cl s + 24 -0.603949 5 H s 15 -0.559827 2 F s + 34 0.443536 6 Cl s 17 0.295767 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.689452D-01 + MO Center= 2.0D-01, -4.7D-01, 1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.843953 6 Cl py 32 0.826812 6 Cl py + 37 0.480660 6 Cl pz 33 -0.471983 6 Cl pz + 35 0.428507 6 Cl px 34 0.424074 6 Cl s + 8 0.418696 1 C py 31 -0.392382 6 Cl px + 30 -0.360772 6 Cl s 22 0.331234 4 H s + + Vector 24 Occ=0.000000D+00 E= 8.099182D-01 + MO Center= 8.2D-02, -7.5D-01, -6.5D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.300743 6 Cl s 37 -0.969092 6 Cl pz + 30 -0.925268 6 Cl s 33 0.767444 6 Cl pz + 20 -0.631570 3 H s 35 -0.579105 6 Cl px + 32 0.573290 6 Cl py 31 0.441804 6 Cl px + 24 -0.397845 5 H s 22 -0.274469 4 H s + + Vector 25 Occ=0.000000D+00 E= 8.271775D-01 + MO Center= -1.4D-01, 9.6D-02, -3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.737163 6 Cl s 30 -1.253060 6 Cl s + 20 -0.962622 3 H s 8 0.854089 1 C py + 7 0.650292 1 C px 9 0.582959 1 C pz + 36 0.484276 6 Cl py 22 -0.480638 4 H s + 6 0.421026 1 C s 5 -0.363543 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.324871D-01 + MO Center= 2.0D-01, -6.4D-01, 3.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.156617 6 Cl px 31 -0.990362 6 Cl px + 37 -0.694214 6 Cl pz 33 0.664116 6 Cl pz + 24 0.484439 5 H s 22 -0.298476 4 H s + 27 0.278494 6 Cl px 34 -0.222358 6 Cl s + 29 -0.187782 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.126861D-01 + MO Center= 3.7D-01, 5.1D-01, 2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.232329 3 H s 34 -1.545616 6 Cl s + 36 -1.119533 6 Cl py 30 0.976937 6 Cl s + 6 -0.768049 1 C s 7 0.689392 1 C px + 15 -0.522212 2 F s 32 0.404289 6 Cl py + 33 0.398401 6 Cl pz 4 -0.385099 1 C py + + Vector 28 Occ=0.000000D+00 E= 1.089725D+00 + MO Center= -1.7D-01, 6.9D-01, -9.9D-04, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.750577 1 C px 9 -1.647578 1 C pz + 24 1.101381 5 H s 20 -1.065731 3 H s + 22 -0.930504 4 H s 34 0.806344 6 Cl s + 5 0.628502 1 C pz 36 0.558107 6 Cl py + 21 -0.525934 4 H s 8 0.444549 1 C py + + + center of mass + -------------- + x = 0.15569222 y = 0.77485621 z = 0.57849056 + + moments of inertia (a.u.) + ------------------ + 401.236569359294 39.715052379305 -7.407035012461 + 39.715052379305 61.192484961183 -55.032094819014 + -7.407035012461 -55.032094819014 371.756610140996 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.03 1.99 0.40 2.00 1.18 1.46 + 2 F 9 9.81 1.98 0.42 2.49 1.56 3.35 + 3 H 1 0.58 0.55 0.03 + 4 H 1 0.78 0.50 0.27 + 5 H 1 0.76 0.57 0.20 + 6 Cl 17 17.04 2.00 1.96 5.91 1.11 3.16 0.86 2.05 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.261348 0.000000 4.456955 + 1 0 1 0 -2.701916 0.000000 27.048028 + 1 0 0 1 -1.531589 0.000000 17.883756 + + 2 2 0 0 -19.050188 0.000000 10.933097 + 2 1 1 0 0.675168 0.000000 -15.674963 + 2 1 0 1 -0.858921 0.000000 6.272976 + 2 0 2 0 -34.994725 0.000000 191.960653 + 2 0 1 1 -4.628903 0.000000 39.396846 + 2 0 0 2 -21.514987 0.000000 35.521621 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.495961 1.049300 -0.684859 0.045713 0.039792 0.370092 + 2 F -0.027924 4.159457 1.534537 -0.007099 -0.115329 -0.081989 + 3 H 0.181343 1.957897 0.400774 -0.121984 -0.280586 -0.173077 + 4 H 0.545641 0.947886 -2.274445 0.018180 -0.041739 0.087615 + 5 H -2.077930 0.754446 -0.170413 0.249125 -0.031063 0.005189 + 6 Cl 0.531469 -1.196654 0.601539 -0.183935 0.428924 -0.207830 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 2 energy= -595.271317 + string: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.63775542 0.97859948 -1.23816054 2.000 + 2 0.42960834 4.64137455 2.63729264 1.720 + 3 -0.15067306 2.53867177 -0.07481044 1.300 + 4 0.78707167 0.95007596 -2.46262559 1.300 + 5 -2.19871044 0.71268675 -0.06466550 1.300 + 6 0.73768062 -1.79229927 1.14855738 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.393 angstrom**2 + molecular volume = 65.325 angstrom**3 + G(cav/disp) = 1.387 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 234.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 234.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2821875206 2.88D+00 1.01D+00 234.4 + 2 -595.5120755504 1.61D+00 6.85D-01 234.5 + 3 -595.5501404176 6.88D-01 3.26D-01 234.6 + 4 -595.5601146099 3.85D-01 1.60D-01 234.7 + 5 -595.5621872873 4.35D-02 9.48D-03 234.8 + 6 -595.5624637771 2.09D-03 1.42D-03 235.0 + 7 -595.5624650075 4.43D-04 3.16D-04 235.2 + 8 -595.5624650687 1.04D-04 7.44D-05 235.4 + 9 -595.5624650686 2.45D-05 1.76D-05 235.6 + 10 -595.5624650696 5.79D-06 4.18D-06 235.8 + 11 -595.5624650743 1.37D-06 9.92D-07 236.0 + 12 -595.5624650751 3.28D-07 2.38D-07 236.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5624650751 + (electrostatic) solvation energy = 595.5624650751 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.562465075143 + One-electron energy = -1014.052305104822 + Two-electron energy = 324.936588350124 + Nuclear repulsion energy = 86.686929302003 + COSMO energy = 6.866322377551 + + Time for solution = 1.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0570 + 2 -25.8147 + 3 -11.2189 + 4 -10.4491 + 5 -7.9126 + 6 -7.9100 + 7 -7.9098 + 8 -1.2404 + 9 -1.0768 + 10 -0.9350 + 11 -0.7030 + 12 -0.5491 + 13 -0.4446 + 14 -0.4258 + 15 -0.4125 + 16 -0.3505 + 17 -0.3498 + 18 -0.3300 + 19 0.1267 + 20 0.2594 + 21 0.3946 + 22 0.4317 + 23 0.7338 + 24 0.8161 + 25 0.8452 + 26 0.8844 + 27 0.9320 + 28 1.0489 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.240425D+00 + MO Center= 2.2D-01, 2.4D+00, 1.4D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.825858 2 F s 10 -0.252876 2 F s + 11 0.229721 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.076798D+00 + MO Center= 1.1D-01, -3.4D-01, 1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.452130 6 Cl s 6 0.388525 1 C s + 34 0.373012 6 Cl s 26 -0.363382 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.349713D-01 + MO Center= -1.1D-02, 5.1D-02, -1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.519480 1 C s 34 -0.392889 6 Cl s + 30 -0.357076 6 Cl s 26 0.296168 6 Cl s + 2 0.175601 1 C s 1 -0.169873 1 C s + + Vector 11 Occ=2.000000D+00 E=-7.030450D-01 + MO Center= -2.7D-01, 4.6D-01, -6.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.304372 1 C px 7 0.271680 1 C px + 5 -0.266688 1 C pz 9 -0.239921 1 C pz + 21 0.239953 4 H s 23 -0.204585 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.491020D-01 + MO Center= -2.0D-01, 4.9D-01, -2.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.304044 1 C py 8 0.265616 1 C py + 19 0.227956 3 H s 20 0.188107 3 H s + 5 0.163640 1 C pz 33 0.158896 6 Cl pz + + Vector 13 Occ=2.000000D+00 E=-4.446426D-01 + MO Center= 2.0D-01, -6.5D-01, 3.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.460323 6 Cl py 36 0.411277 6 Cl py + 33 -0.224542 6 Cl pz 28 -0.217465 6 Cl py + 37 -0.190132 6 Cl pz 9 0.161464 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.257618D-01 + MO Center= 3.8D-01, -9.0D-01, 5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.388707 6 Cl pz 31 0.376245 6 Cl px + 37 -0.365674 6 Cl pz 35 0.356859 6 Cl px + 32 -0.217741 6 Cl py 36 -0.207794 6 Cl py + 29 0.181251 6 Cl pz 27 -0.175634 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.125139D-01 + MO Center= 2.6D-01, -5.9D-01, 4.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.416959 6 Cl px 35 0.395903 6 Cl px + 33 0.291413 6 Cl pz 37 0.270349 6 Cl pz + 27 -0.194328 6 Cl px 32 0.186117 6 Cl py + 36 0.178424 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.504933D-01 + MO Center= 2.3D-01, 2.5D+00, 1.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.600895 2 F px 12 0.476843 2 F px + 18 -0.194762 2 F pz 14 -0.155163 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.497954D-01 + MO Center= 2.3D-01, 2.4D+00, 1.4D+00, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.513759 2 F py 13 0.407551 2 F py + 18 -0.321058 2 F pz 14 -0.255271 2 F pz + 16 -0.213481 2 F px 12 -0.169632 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.299938D-01 + MO Center= 1.7D-01, 2.2D+00, 1.2D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.471697 2 F pz 14 0.383657 2 F pz + 17 0.333181 2 F py 20 -0.317684 3 H s + 6 0.285299 1 C s 13 0.272138 2 F py + 8 0.218259 1 C py 9 0.175699 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.266928D-01 + MO Center= -1.9D-01, 2.1D-01, -3.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.564442 1 C pz 8 0.520626 1 C py + 36 0.448108 6 Cl py 7 -0.416540 1 C px + 37 -0.378047 6 Cl pz 34 0.332260 6 Cl s + 6 -0.250772 1 C s 4 0.243575 1 C py + 5 -0.227021 1 C pz 32 0.214212 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.594393D-01 + MO Center= -4.8D-01, 3.8D-01, -5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.819155 1 C s 24 -1.270059 5 H s + 22 -1.088835 4 H s 8 -0.348591 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.946329D-01 + MO Center= -1.8D-01, 3.9D-01, -8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.314335 4 H s 24 -1.951075 5 H s + 7 -1.579592 1 C px 9 1.213189 1 C pz + 6 -0.369773 1 C s 3 -0.244082 1 C px + 5 0.180952 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.317410D-01 + MO Center= -1.4D-01, 1.2D+00, -8.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.010115 3 H s 6 -1.478865 1 C s + 8 -0.885442 1 C py 9 -0.801725 1 C pz + 24 0.345548 5 H s 30 -0.265074 6 Cl s + 15 -0.254586 2 F s 18 0.235027 2 F pz + 34 0.212873 6 Cl s 4 -0.205978 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.338114D-01 + MO Center= 5.5D-01, -1.2D+00, 7.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.634180 6 Cl s 34 -1.568830 6 Cl s + 32 -0.422919 6 Cl py 26 -0.376317 6 Cl s + 36 0.340477 6 Cl py 20 0.315878 3 H s + 33 0.262975 6 Cl pz 6 -0.259022 1 C s + 31 0.218750 6 Cl px 37 -0.210918 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.161155D-01 + MO Center= 2.5D-01, -6.7D-01, 3.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.778844 6 Cl pz 37 -0.735309 6 Cl pz + 32 0.634978 6 Cl py 36 -0.553840 6 Cl py + 31 0.473712 6 Cl px 35 -0.438196 6 Cl px + 9 -0.245599 1 C pz 5 0.228429 1 C pz + 29 -0.225121 6 Cl pz 19 0.219210 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.451758D-01 + MO Center= 3.8D-01, -9.4D-01, 6.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.029791 6 Cl px 31 1.022862 6 Cl px + 37 0.689787 6 Cl pz 33 -0.680156 6 Cl pz + 24 -0.346567 5 H s 27 -0.290694 6 Cl px + 22 0.222690 4 H s 29 0.193794 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.843904D-01 + MO Center= 1.4D-01, -3.1D-01, 2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.224963 6 Cl py 34 1.069165 6 Cl s + 32 -0.911372 6 Cl py 9 -0.795962 1 C pz + 30 -0.750341 6 Cl s 37 -0.476705 6 Cl pz + 5 0.455473 1 C pz 8 0.448311 1 C py + 35 -0.409601 6 Cl px 20 -0.382465 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.319928D-01 + MO Center= -2.4D-01, 8.1D-03, -4.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078033 1 C py 34 0.828792 6 Cl s + 37 -0.767451 6 Cl pz 30 -0.585552 6 Cl s + 4 -0.579280 1 C py 35 -0.513736 6 Cl px + 33 0.506135 6 Cl pz 19 -0.464097 3 H s + 22 -0.438849 4 H s 24 -0.384969 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.048943D+00 + MO Center= -3.7D-01, 5.2D-01, -6.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.738056 1 C py 4 0.694235 1 C py + 3 -0.513053 1 C px 6 -0.507609 1 C s + 7 0.506606 1 C px 5 -0.474463 1 C pz + 32 -0.373367 6 Cl py 36 0.349129 6 Cl py + 30 -0.335269 6 Cl s 33 0.314208 6 Cl pz + + + center of mass + -------------- + x = 0.35845560 y = 0.60126271 z = 1.05503576 + + moments of inertia (a.u.) + ------------------ + 642.064396377845 31.921276183808 -32.739042468505 + 31.921276183808 150.065886402074 -99.667265516247 + -32.739042468505 -99.667265516247 540.140516053398 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.80 1.99 0.40 1.54 1.18 1.70 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.38 + 3 H 1 0.68 0.45 0.24 + 4 H 1 0.62 0.48 0.14 + 5 H 1 0.60 0.44 0.15 + 6 Cl 17 17.46 2.00 1.96 5.91 1.09 2.96 0.92 2.62 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.958807 0.000000 11.018201 + 1 0 1 0 -2.406581 0.000000 21.376315 + 1 0 0 1 -3.194982 0.000000 33.230044 + + 2 2 0 0 -19.528916 0.000000 18.828909 + 2 1 1 0 -1.317066 0.000000 -9.477063 + 2 1 0 1 -2.590364 0.000000 27.553642 + 2 0 2 0 -39.830940 0.000000 262.092306 + 2 0 1 1 -10.209989 0.000000 65.324804 + 2 0 0 2 -26.065112 0.000000 100.296493 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.637755 0.978599 -1.238161 -0.007744 -0.016966 -0.114899 + 2 F 0.429608 4.641375 2.637293 0.000728 0.000675 0.006023 + 3 H -0.150673 2.538672 -0.074810 -0.023972 -0.030802 -0.023559 + 4 H 0.787072 0.950076 -2.462626 -0.019164 0.019764 0.089823 + 5 H -2.198710 0.712687 -0.064665 0.070067 0.015928 0.049082 + 6 Cl 0.737681 -1.792299 1.148557 -0.019916 0.011400 -0.006471 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + string: finished bead 3 energy= -595.562465 + string: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59373130 0.90456778 -1.19512174 2.000 + 2 1.13685454 6.02557262 3.37167536 1.720 + 3 -0.29827666 2.77675395 0.09076174 1.300 + 4 0.77797074 0.98338786 -2.68364170 1.300 + 5 -2.69039056 0.70699931 -0.67080735 1.300 + 6 1.01308779 -2.71023599 1.50445248 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 15, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 124 + molecular surface = 118.764 angstrom**2 + molecular volume = 72.309 angstrom**3 + G(cav/disp) = 1.454 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 236.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 236.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.4944695109 9.96D-01 2.65D-01 236.3 + 2 -595.5479342391 2.57D-01 8.96D-02 236.4 + 3 -595.5552074606 2.42D-02 1.13D-02 236.5 + 4 -595.5553767450 3.85D-03 3.06D-03 236.6 + 5 -595.5553828599 1.02D-03 8.24D-04 236.8 + 6 -595.5553833028 2.73D-04 2.22D-04 237.0 + 7 -595.5553833317 7.35D-05 6.00D-05 237.3 + 8 -595.5553833308 1.98D-05 1.62D-05 237.5 + 9 -595.5553833368 5.32D-06 4.35D-06 237.7 + 10 -595.5553833319 1.43D-06 1.17D-06 237.8 + 11 -595.5553833312 3.83D-07 3.10D-07 237.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5553833312 + (electrostatic) solvation energy = 595.5553833312 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.555383331205 + One-electron energy = -976.998078346190 + Two-electron energy = 306.629078082731 + Nuclear repulsion energy = 68.478015904362 + COSMO energy = 6.335601027892 + + Time for solution = 1.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0482 + 2 -25.7706 + 3 -11.3239 + 4 -10.4359 + 5 -7.8991 + 6 -7.8976 + 7 -7.8976 + 8 -1.2081 + 9 -1.0111 + 10 -0.9506 + 11 -0.6792 + 12 -0.5545 + 13 -0.4186 + 14 -0.4139 + 15 -0.4125 + 16 -0.3184 + 17 -0.3183 + 18 -0.3118 + 19 0.0346 + 20 0.2334 + 21 0.2756 + 22 0.3459 + 23 0.7144 + 24 0.8027 + 25 0.8178 + 26 0.8717 + 27 0.9461 + 28 1.0083 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208089D+00 + MO Center= 6.0D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840207 2 F s 10 -0.254267 2 F s + 11 0.226309 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.011069D+00 + MO Center= 3.5D-01, -1.0D+00, 4.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.512465 6 Cl s 34 0.469277 6 Cl s + 26 -0.415131 6 Cl s 6 0.279412 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.505764D-01 + MO Center= -1.4D-01, 2.0D-01, -3.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.563147 1 C s 34 -0.274030 6 Cl s + 30 -0.259969 6 Cl s 26 0.218342 6 Cl s + 2 0.207682 1 C s 1 -0.189200 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.792341D-01 + MO Center= -3.5D-01, 4.8D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.337473 1 C px 7 0.284279 1 C px + 5 -0.243674 1 C pz 21 0.237677 4 H s + 9 -0.202020 1 C pz 23 -0.200128 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.544627D-01 + MO Center= -3.5D-01, 7.0D-01, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.290079 1 C py 8 0.259504 1 C py + 19 0.242608 3 H s 20 0.230131 3 H s + 5 0.224565 1 C pz 9 0.191347 1 C pz + 3 0.171080 1 C px 7 0.154904 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.185910D-01 + MO Center= 4.1D-01, -1.2D+00, 5.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.447309 6 Cl py 36 0.436632 6 Cl py + 33 -0.228806 6 Cl pz 37 -0.223585 6 Cl pz + 28 -0.212754 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.139184D-01 + MO Center= 5.3D-01, -1.4D+00, 7.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.462298 6 Cl px 35 0.443339 6 Cl px + 33 -0.342710 6 Cl pz 37 -0.328197 6 Cl pz + 27 -0.216805 6 Cl px 29 0.160634 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.125451D-01 + MO Center= 5.2D-01, -1.4D+00, 7.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.375810 6 Cl pz 37 0.360940 6 Cl pz + 31 0.325127 6 Cl px 35 0.312163 6 Cl px + 32 0.291232 6 Cl py 36 0.277127 6 Cl py + 29 -0.176495 6 Cl pz 27 -0.152601 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.183857D-01 + MO Center= 6.0D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.615720 2 F px 12 0.480909 2 F px + 18 -0.152944 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.183095D-01 + MO Center= 6.0D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.467773 2 F py 18 -0.450033 2 F pz + 13 0.365377 2 F py 14 -0.351516 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.117629D-01 + MO Center= 5.8D-01, 3.1D+00, 1.7D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.435132 2 F pz 17 0.421713 2 F py + 14 0.337685 2 F pz 13 0.327374 2 F py + 20 -0.211984 3 H s 16 0.202580 2 F px + 12 0.157293 2 F px 6 0.152336 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.462926D-02 + MO Center= -1.3D-01, 8.3D-02, -3.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.482442 1 C py 9 -0.415895 1 C pz + 6 -0.333400 1 C s 36 0.288325 6 Cl py + 4 0.280838 1 C py 7 -0.272463 1 C px + 5 -0.240376 1 C pz 37 -0.210268 6 Cl pz + 32 0.203153 6 Cl py 3 -0.157361 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.334433D-01 + MO Center= -7.4D-01, 4.2D-01, -7.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.498550 1 C s 24 -1.242135 5 H s + 22 -0.948644 4 H s 7 -0.373180 1 C px + 9 -0.352495 1 C pz + + Vector 21 Occ=0.000000D+00 E= 2.756081D-01 + MO Center= -1.6D-01, 1.3D+00, -4.4D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.574693 3 H s 6 -1.062889 1 C s + 8 -0.780417 1 C py 9 -0.469428 1 C pz + 4 -0.244463 1 C py 7 -0.197020 1 C px + 22 0.193792 4 H s + + Vector 22 Occ=0.000000D+00 E= 3.458903D-01 + MO Center= -2.6D-01, 4.7D-01, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904360 4 H s 24 -1.414557 5 H s + 7 -1.313348 1 C px 9 0.919858 1 C pz + 6 -0.299065 1 C s 3 -0.277752 1 C px + 5 0.187734 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.143683D-01 + MO Center= 5.8D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.759130 6 Cl s 34 -1.642811 6 Cl s + 26 -0.413742 6 Cl s 32 -0.230298 6 Cl py + 36 0.201274 6 Cl py 4 -0.177027 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.027390D-01 + MO Center= 2.6D-01, -8.9D-01, 3.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.841397 6 Cl pz 37 -0.773728 6 Cl pz + 32 0.519956 6 Cl py 36 -0.459522 6 Cl py + 9 -0.418020 1 C pz 5 0.345265 1 C pz + 31 0.302249 6 Cl px 35 -0.281398 6 Cl px + 29 -0.244723 6 Cl pz 4 0.228515 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.178318D-01 + MO Center= 4.8D-01, -1.2D+00, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.051109 6 Cl px 35 -0.969316 6 Cl px + 33 -0.492720 6 Cl pz 37 0.460236 6 Cl pz + 7 -0.444923 1 C px 27 -0.304651 6 Cl px + 9 0.267003 1 C pz 22 0.208200 4 H s + 24 -0.194426 5 H s 21 0.185416 4 H s + + Vector 26 Occ=0.000000D+00 E= 8.716844D-01 + MO Center= 1.8D-01, -7.8D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.050759 6 Cl py 32 1.010077 6 Cl py + 9 0.507628 1 C pz 21 0.386227 4 H s + 23 0.351038 5 H s 34 -0.334098 6 Cl s + 35 0.296961 6 Cl px 28 -0.286806 6 Cl py + 30 0.282850 6 Cl s 31 -0.277866 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.461181D-01 + MO Center= -2.6D-02, -3.8D-01, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.700070 6 Cl pz 33 0.683360 6 Cl pz + 9 0.624649 1 C pz 5 -0.612194 1 C pz + 8 0.419976 1 C py 35 -0.414531 6 Cl px + 31 0.403618 6 Cl px 3 -0.401124 1 C px + 7 0.356633 1 C px 19 -0.284723 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.008329D+00 + MO Center= -2.8D-01, 4.9D-01, -6.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.166348 1 C py 4 -0.920842 1 C py + 9 -0.430249 1 C pz 7 0.420864 1 C px + 34 0.372621 6 Cl s 19 -0.370374 3 H s + 5 0.338218 1 C pz 6 0.299239 1 C s + 21 -0.273502 4 H s 35 -0.257946 6 Cl px + + + center of mass + -------------- + x = 0.69099377 y = 0.50817429 z = 1.43547881 + + moments of inertia (a.u.) + ------------------ + 1125.718947037243 -1.477329559623 -65.890396384918 + -1.477329559623 217.550793162886 -177.210570533864 + -65.890396384918 -177.210570533864 987.624041652746 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.42 1.99 0.41 1.35 1.16 1.51 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.48 + 3 H 1 0.72 0.40 0.32 + 4 H 1 0.63 0.45 0.18 + 5 H 1 0.62 0.41 0.21 + 6 Cl 17 17.66 2.00 1.96 5.91 1.08 2.92 0.95 2.85 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.247097 0.000000 21.681099 + 1 0 1 0 -3.109245 0.000000 18.050690 + 1 0 0 1 -4.957185 0.000000 45.486353 + + 2 2 0 0 -20.206824 0.000000 39.127351 + 2 1 1 0 -5.508313 0.000000 9.787058 + 2 1 0 1 -4.949583 0.000000 64.355715 + 2 0 2 0 -58.128611 0.000000 465.725893 + 2 0 1 1 -17.924871 0.000000 104.182602 + 2 0 0 2 -30.884531 0.000000 157.021215 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.593731 0.904568 -1.195122 0.028658 -0.079825 -0.099012 + 2 F 1.136855 6.025573 3.371675 0.005050 0.010106 0.010743 + 3 H -0.298277 2.776754 0.090762 -0.018371 0.051083 0.016552 + 4 H 0.777971 0.983388 -2.683642 0.011793 0.024721 0.010661 + 5 H -2.690391 0.706999 -0.670807 -0.039803 0.028305 0.037272 + 6 Cl 1.013088 -2.710236 1.504452 0.012674 -0.034391 0.023784 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 4 energy= -595.555383 + string: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.42038127 0.80225345 -0.77601555 2.000 + 2 1.06429029 6.91631812 3.25802824 1.720 + 3 -0.01243032 2.77244434 0.47322115 1.300 + 4 0.67259819 0.93650779 -2.65804597 1.300 + 5 -2.57260127 0.59166908 -1.47101766 1.300 + 6 1.01275289 -2.71062840 1.50365745 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 16, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 128 + molecular surface = 120.915 angstrom**2 + molecular volume = 73.117 angstrom**3 + G(cav/disp) = 1.465 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 238.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 238.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5099423439 6.58D-01 1.78D-01 238.2 + 2 -595.5545713443 1.82D-01 7.03D-02 238.3 + 3 -595.5587963007 1.61D-02 1.05D-02 238.4 + 4 -595.5588806838 3.94D-03 3.25D-03 238.6 + 5 -595.5588866289 1.13D-03 9.52D-04 238.8 + 6 -595.5588871250 3.28D-04 2.80D-04 239.0 + 7 -595.5588871678 9.60D-05 8.21D-05 239.2 + 8 -595.5588871733 2.81D-05 2.41D-05 239.4 + 9 -595.5588871717 8.24D-06 7.08D-06 239.6 + 10 -595.5588871785 2.42D-06 2.08D-06 239.7 + 11 -595.5588871767 7.25D-07 6.30D-07 239.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5588871767 + (electrostatic) solvation energy = 595.5588871767 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.558887176689 + One-electron energy = -974.342480350454 + Two-electron energy = 305.187534918625 + Nuclear repulsion energy = 67.554038913757 + COSMO energy = 6.042019341382 + + Time for solution = 1.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0822 + 2 -25.7624 + 3 -11.3146 + 4 -10.4697 + 5 -7.9330 + 6 -7.9308 + 7 -7.9308 + 8 -1.2032 + 9 -1.0366 + 10 -0.9188 + 11 -0.5739 + 12 -0.5707 + 13 -0.4521 + 14 -0.4352 + 15 -0.4350 + 16 -0.3131 + 17 -0.3130 + 18 -0.3083 + 19 0.0452 + 20 0.2520 + 21 0.2897 + 22 0.2959 + 23 0.7113 + 24 0.7922 + 25 0.7982 + 26 0.8931 + 27 0.9708 + 28 1.0275 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.203180D+00 + MO Center= 5.6D-01, 3.7D+00, 1.7D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.841417 2 F s 10 -0.254320 2 F s + 11 0.225640 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.036646D+00 + MO Center= 4.5D-01, -1.2D+00, 6.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.556087 6 Cl s 34 0.493183 6 Cl s + 26 -0.445875 6 Cl s 6 0.189084 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.187623D-01 + MO Center= -1.8D-01, 3.5D-01, -4.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619723 1 C s 2 0.203895 1 C s + 1 -0.198716 1 C s 34 -0.195412 6 Cl s + 30 -0.179703 6 Cl s 26 0.150118 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-5.739457D-01 + MO Center= -2.2D-01, 6.8D-01, -2.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.277562 1 C pz 9 0.246299 1 C pz + 19 0.230409 3 H s 4 0.219832 1 C py + 20 0.212867 3 H s 8 0.198199 1 C py + + Vector 12 Occ=2.000000D+00 E=-5.706820D-01 + MO Center= -3.0D-01, 3.8D-01, -6.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.345171 1 C px 7 0.292611 1 C px + 21 0.226958 4 H s 22 0.198246 4 H s + 5 -0.192068 1 C pz 23 -0.191609 5 H s + 24 -0.177882 5 H s 9 -0.159253 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.521307D-01 + MO Center= 3.6D-01, -9.9D-01, 5.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.356031 6 Cl py 36 0.322495 6 Cl py + 33 -0.282230 6 Cl pz 37 -0.256474 6 Cl pz + 8 -0.196031 1 C py 31 -0.171518 6 Cl px + 28 -0.169453 6 Cl py 4 -0.162630 1 C py + 35 -0.156438 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.351939D-01 + MO Center= 5.1D-01, -1.4D+00, 7.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512678 6 Cl px 35 0.469824 6 Cl px + 32 0.282641 6 Cl py 36 0.258498 6 Cl py + 27 -0.238072 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.350049D-01 + MO Center= 5.2D-01, -1.4D+00, 7.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.484857 6 Cl pz 37 0.444158 6 Cl pz + 32 0.263192 6 Cl py 36 0.240760 6 Cl py + 29 -0.225045 6 Cl pz 31 -0.205550 6 Cl px + 35 -0.188087 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.131029D-01 + MO Center= 5.6D-01, 3.7D+00, 1.7D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.535760 2 F pz 14 0.416789 2 F pz + 17 -0.274366 2 F py 16 -0.245791 2 F px + 13 -0.213659 2 F py 12 -0.191304 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.130408D-01 + MO Center= 5.6D-01, 3.7D+00, 1.7D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.578958 2 F px 12 0.450610 2 F px + 17 -0.265994 2 F py 13 -0.206816 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.083339D-01 + MO Center= 5.5D-01, 3.6D+00, 1.7D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.521007 2 F py 13 0.403126 2 F py + 18 0.341476 2 F pz 14 0.264093 2 F pz + 20 -0.171909 3 H s 16 0.163359 2 F px + + Vector 19 Occ=0.000000D+00 E= 4.517579D-02 + MO Center= 9.0D-03, -1.7D-01, -1.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.605044 1 C s 8 -0.503233 1 C py + 36 -0.386045 6 Cl py 9 0.320603 1 C pz + 4 -0.284377 1 C py 32 -0.250969 6 Cl py + 37 0.251296 6 Cl pz 5 0.187198 1 C pz + 7 0.172616 1 C px 33 0.163509 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 2.520009D-01 + MO Center= -4.4D-01, 9.0D-01, -3.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.553581 1 C s 20 -1.091127 3 H s + 24 -0.970311 5 H s 8 0.588556 1 C py + 22 -0.551275 4 H s 7 -0.312379 1 C px + 4 0.188607 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.896648D-01 + MO Center= -7.1D-01, 6.1D-01, -5.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.349606 5 H s 7 1.026748 1 C px + 20 -0.830924 3 H s 22 -0.547812 4 H s + 8 0.499267 1 C py 3 0.287820 1 C px + 9 0.214537 1 C pz + + Vector 22 Occ=0.000000D+00 E= 2.958693D-01 + MO Center= 2.0D-01, 6.2D-01, -1.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.613072 4 H s 9 1.063851 1 C pz + 20 -0.693223 3 H s 6 -0.687062 1 C s + 7 -0.345116 1 C px 8 0.296166 1 C py + 5 0.284831 1 C pz 24 0.155724 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.113489D-01 + MO Center= 6.4D-01, -1.7D+00, 9.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.726941 6 Cl s 34 -1.638813 6 Cl s + 26 -0.399722 6 Cl s 32 -0.332924 6 Cl py + 36 0.273944 6 Cl py 33 0.212775 6 Cl pz + 37 -0.175619 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 7.922478D-01 + MO Center= 3.8D-01, -1.1D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.933249 6 Cl px 35 -0.859119 6 Cl px + 33 -0.592311 6 Cl pz 37 0.545064 6 Cl pz + 7 -0.289781 1 C px 3 0.284272 1 C px + 27 -0.270262 6 Cl px 21 0.238222 4 H s + 9 0.204254 1 C pz 5 -0.181481 1 C pz + + Vector 25 Occ=0.000000D+00 E= 7.982119D-01 + MO Center= 4.4D-01, -1.2D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.777294 6 Cl pz 37 -0.726505 6 Cl pz + 32 0.692964 6 Cl py 36 -0.640789 6 Cl py + 31 0.493014 6 Cl px 35 -0.461522 6 Cl px + 29 -0.224510 6 Cl pz 9 -0.205726 1 C pz + 28 -0.200285 6 Cl py 5 0.186413 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.930844D-01 + MO Center= 3.4D-01, -9.3D-01, 4.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.098361 6 Cl py 32 -0.898412 6 Cl py + 34 0.897715 6 Cl s 30 -0.736290 6 Cl s + 37 -0.693596 6 Cl pz 33 0.567226 6 Cl pz + 8 0.552964 1 C py 35 -0.449697 6 Cl px + 9 -0.422511 1 C pz 31 0.367931 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.708180D-01 + MO Center= -1.3D-01, 5.5D-02, -1.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.005295 1 C px 9 -0.791817 1 C pz + 3 -0.638529 1 C px 35 -0.543334 6 Cl px + 5 0.500551 1 C pz 21 -0.453374 4 H s + 31 0.445341 6 Cl px 37 0.387603 6 Cl pz + 33 -0.323978 6 Cl pz 23 0.314919 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.027521D+00 + MO Center= -4.8D-02, 9.0D-03, -3.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.955938 1 C pz 8 0.942674 1 C py + 7 0.721841 1 C px 4 -0.635517 1 C py + 5 -0.565256 1 C pz 3 -0.433606 1 C px + 36 -0.352271 6 Cl py 37 -0.349945 6 Cl pz + 20 -0.343427 3 H s 19 -0.332598 3 H s + + + center of mass + -------------- + x = 0.70535051 y = 0.73303673 z = 1.47094931 + + moments of inertia (a.u.) + ------------------ + 1293.571989977032 -3.197802402636 -53.469081317675 + -3.197802402636 180.514808358811 -201.649219957275 + -53.469081317675 -201.649219957275 1177.674720028496 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.45 1.99 0.37 1.33 1.20 1.57 + 2 F 9 9.97 1.98 0.41 2.48 1.61 3.49 + 3 H 1 0.71 0.37 0.34 + 4 H 1 0.70 0.43 0.27 + 5 H 1 0.70 0.40 0.30 + 6 Cl 17 17.47 2.00 1.96 5.90 1.10 2.91 0.92 2.67 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.836981 0.000000 22.360691 + 1 0 1 0 -4.743716 0.000000 25.280322 + 1 0 0 1 -4.524651 0.000000 46.572495 + + 2 2 0 0 -20.719030 0.000000 35.761930 + 2 1 1 0 -6.155552 0.000000 16.630176 + 2 1 0 1 -3.489282 0.000000 61.043556 + 2 0 2 0 -68.428113 0.000000 568.201945 + 2 0 1 1 -20.602228 0.000000 127.729452 + 2 0 0 2 -29.878351 0.000000 147.035730 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.420381 0.802253 -0.776016 0.018962 -0.065969 0.027391 + 2 F 1.064290 6.916318 3.258028 0.001310 0.008885 0.006160 + 3 H -0.012430 2.772444 0.473221 0.010908 0.072821 0.023417 + 4 H 0.672598 0.936508 -2.658046 0.005182 0.019972 -0.047877 + 5 H -2.572601 0.591669 -1.471018 -0.056711 0.010778 -0.040354 + 6 Cl 1.012753 -2.710628 1.503657 0.020348 -0.046487 0.031264 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 5 energy= -595.558887 + string: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58442225 0.80279880 -1.08142811 2.000 + 2 1.59178526 7.96533709 3.88106786 1.720 + 3 0.22460125 3.19208643 0.59420571 1.300 + 4 0.67325550 0.93633055 -2.65723831 1.300 + 5 -3.03170335 -0.17085871 -1.95375357 1.300 + 6 1.46608916 -3.74001998 1.47309551 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 25, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 20, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 136.539 angstrom**2 + molecular volume = 81.991 angstrom**3 + G(cav/disp) = 1.543 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 240.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 240.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3109673534 9.96D-01 2.88D-01 240.1 + 2 -595.3890504733 3.08D-01 1.10D-01 240.1 + 3 -595.4002321004 1.05D-01 6.09D-02 240.2 + 4 -595.4035659745 1.90D-02 1.55D-02 240.3 + 5 -595.4037478382 4.22D-03 3.46D-03 240.5 + 6 -595.4037574933 9.69D-04 7.62D-04 240.7 + 7 -595.4037580021 2.26D-04 1.70D-04 241.0 + 8 -595.4037580290 5.38D-05 3.83D-05 241.2 + 9 -595.4037580307 1.33D-05 8.72D-06 241.4 + 10 -595.4037580297 3.40D-06 2.00D-06 241.6 + 11 -595.4037580272 9.29D-07 5.59D-07 241.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.4037580272 + (electrostatic) solvation energy = 595.4037580272 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.403758027200 + One-electron energy = -951.316697848804 + Two-electron energy = 294.236657769789 + Nuclear repulsion energy = 55.734603179597 + COSMO energy = 5.941678872218 + + Time for solution = 1.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0119 + 2 -25.7483 + 3 -11.3862 + 4 -10.4001 + 5 -7.8632 + 6 -7.8625 + 7 -7.8625 + 8 -1.1949 + 9 -0.9724 + 10 -0.9288 + 11 -0.5841 + 12 -0.5306 + 13 -0.3897 + 14 -0.3891 + 15 -0.3870 + 16 -0.3039 + 17 -0.3039 + 18 -0.3028 + 19 -0.0106 + 20 0.0917 + 21 0.1892 + 22 0.3033 + 23 0.7112 + 24 0.8153 + 25 0.8424 + 26 0.8506 + 27 0.9133 + 28 1.0058 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.194878D+00 + MO Center= 8.4D-01, 4.2D+00, 2.1D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843085 2 F s 10 -0.254361 2 F s + 11 0.224528 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.724435D-01 + MO Center= 7.1D-01, -1.8D+00, 6.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546986 6 Cl s 34 0.534764 6 Cl s + 26 -0.452046 6 Cl s 6 0.152377 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.288084D-01 + MO Center= -9.8D-02, 3.2D-01, -7.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.604881 1 C s 2 0.227090 1 C s + 1 -0.202009 1 C s 21 0.200780 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.840648D-01 + MO Center= -5.7D-01, 3.3D-01, -7.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.340825 1 C px 7 0.291276 1 C px + 6 -0.237927 1 C s 21 0.220397 4 H s + 5 -0.214933 1 C pz 24 -0.195257 5 H s + 23 -0.170212 5 H s 22 0.165115 4 H s + 9 -0.153678 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.305704D-01 + MO Center= -2.7D-01, 7.7D-01, -3.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.273053 1 C pz 5 0.270838 1 C pz + 20 0.252089 3 H s 8 0.248031 1 C py + 4 0.219342 1 C py 19 0.194542 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.896503D-01 + MO Center= 7.7D-01, -2.0D+00, 7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.396376 6 Cl px 35 0.398117 6 Cl px + 37 -0.392962 6 Cl pz 33 -0.388330 6 Cl pz + 27 -0.187623 6 Cl px 29 0.184237 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.890962D-01 + MO Center= 7.7D-01, -2.0D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.393275 6 Cl pz 33 0.389672 6 Cl pz + 35 0.322832 6 Cl px 31 0.319841 6 Cl px + 32 0.255087 6 Cl py 36 0.254128 6 Cl py + 29 -0.184742 6 Cl pz 27 -0.151636 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.869633D-01 + MO Center= 7.0D-01, -1.8D+00, 6.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.482704 6 Cl py 32 0.468179 6 Cl py + 35 -0.242249 6 Cl px 31 -0.235943 6 Cl px + 28 -0.223485 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.039371D-01 + MO Center= 8.4D-01, 4.2D+00, 2.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.619211 2 F px 12 0.478903 2 F px + 17 -0.199734 2 F py 13 -0.154486 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.039336D-01 + MO Center= 8.4D-01, 4.2D+00, 2.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.545777 2 F pz 14 0.422102 2 F pz + 17 -0.327504 2 F py 13 -0.253313 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.027912D-01 + MO Center= 8.4D-01, 4.2D+00, 2.0D+00, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.526297 2 F py 13 0.406237 2 F py + 18 0.353696 2 F pz 14 0.272984 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.060000D-02 + MO Center= -2.2D-01, 2.4D-01, -3.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.430208 1 C s 8 -0.417837 1 C py + 9 0.333425 1 C pz 4 -0.273071 1 C py + 20 -0.272546 3 H s 5 0.228378 1 C pz + 24 -0.228217 5 H s 7 0.185603 1 C px + 36 -0.162720 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 9.172361D-02 + MO Center= -4.1D-01, 9.3D-01, -2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.758338 3 H s 6 -0.684628 1 C s + 24 0.530357 5 H s 8 -0.438892 1 C py + 7 0.281574 1 C px 4 -0.233470 1 C py + 19 0.180816 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.891753D-01 + MO Center= -8.9D-01, 4.1D-01, -6.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.026322 5 H s 20 -0.641589 3 H s + 7 0.585699 1 C px 8 0.471750 1 C py + 9 0.441282 1 C pz 6 -0.312033 1 C s + 3 0.254459 1 C px 4 0.210178 1 C py + 5 0.184822 1 C pz + + Vector 22 Occ=0.000000D+00 E= 3.033408D-01 + MO Center= 3.6D-01, 4.9D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.021069 4 H s 6 -1.288962 1 C s + 9 0.841329 1 C pz 7 -0.738754 1 C px + 5 0.201953 1 C pz 3 -0.189811 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.111509D-01 + MO Center= 7.2D-01, -1.8D+00, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.757236 6 Cl s 34 -1.615743 6 Cl s + 26 -0.420234 6 Cl s 4 -0.246586 1 C py + 5 0.150351 1 C pz + + Vector 24 Occ=0.000000D+00 E= 8.153332D-01 + MO Center= 3.4D-01, -1.1D+00, 3.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.767419 6 Cl pz 37 -0.696953 6 Cl pz + 9 -0.616112 1 C pz 31 -0.596799 6 Cl px + 35 0.540717 6 Cl px 7 0.518294 1 C px + 21 -0.386762 4 H s 5 0.366713 1 C pz + 3 -0.318877 1 C px 6 0.250722 1 C s + + Vector 25 Occ=0.000000D+00 E= 8.424078D-01 + MO Center= 7.3D-01, -1.9D+00, 7.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.811094 6 Cl px 35 -0.755175 6 Cl px + 32 0.635325 6 Cl py 33 0.635376 6 Cl pz + 36 -0.593486 6 Cl py 37 -0.591052 6 Cl pz + 27 -0.235078 6 Cl px 28 -0.183973 6 Cl py + 29 -0.184189 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.505907D-01 + MO Center= 6.1D-01, -1.6D+00, 5.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.927895 6 Cl py 36 -0.830361 6 Cl py + 31 -0.455997 6 Cl px 35 0.410267 6 Cl px + 4 -0.363188 1 C py 33 -0.328117 6 Cl pz + 37 0.285321 6 Cl pz 5 0.282791 1 C pz + 28 -0.271460 6 Cl py 34 0.234901 6 Cl s + + Vector 27 Occ=0.000000D+00 E= 9.133119D-01 + MO Center= 4.0D-02, -4.8D-01, 4.8D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.933260 1 C pz 7 -0.689202 1 C px + 33 0.580721 6 Cl pz 5 -0.568670 1 C pz + 37 -0.567669 6 Cl pz 35 0.501962 6 Cl px + 31 -0.498644 6 Cl px 21 0.472535 4 H s + 3 0.363394 1 C px 6 -0.305065 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.005837D+00 + MO Center= -3.5D-01, 5.8D-01, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.944272 3 H s 7 0.906213 1 C px + 24 0.888907 5 H s 8 0.868062 1 C py + 9 0.609701 1 C pz 3 -0.593302 1 C px + 4 -0.585563 1 C py 19 0.477549 3 H s + 5 -0.433567 1 C pz 23 -0.365340 5 H s + + + center of mass + -------------- + x = 1.04862232 y = 0.49523431 z = 1.56863377 + + moments of inertia (a.u.) + ------------------ + 1914.158026646154 -9.563447052430 -91.292711198769 + -9.563447052430 278.950230202139 -330.386816188944 + -91.292711198769 -330.386816188944 1757.821837219652 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.24 1.99 0.41 1.16 1.25 1.43 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.63 0.23 0.39 + 4 H 1 0.65 0.48 0.17 + 5 H 1 0.63 0.27 0.35 + 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.92 0.98 3.03 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.393097 0.000000 33.609203 + 1 0 1 0 -3.641185 0.000000 16.882045 + 1 0 0 1 -6.213413 0.000000 49.466880 + + 2 2 0 0 -22.345059 0.000000 71.088359 + 2 1 1 0 -7.355072 0.000000 19.947797 + 2 1 0 1 -6.162172 0.000000 100.374883 + 2 0 2 0 -91.714752 0.000000 823.773334 + 2 0 1 1 -26.180948 0.000000 179.099714 + 2 0 0 2 -34.610792 0.000000 190.702436 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.584422 0.802799 -1.081428 0.058059 -0.063094 -0.008167 + 2 F 1.591785 7.965337 3.881068 0.000852 0.002786 0.001899 + 3 H 0.224601 3.192086 0.594206 0.032864 0.086961 0.040019 + 4 H 0.673256 0.936331 -2.657238 -0.011603 0.019007 0.001540 + 5 H -3.031703 -0.170859 -1.953754 -0.087742 -0.028342 -0.047332 + 6 Cl 1.466089 -3.740020 1.473096 0.007570 -0.017318 0.012042 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 6 energy= -595.403758 + string: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53929828 0.67394275 -1.15050579 2.000 + 2 1.96665427 9.31486210 4.77041698 1.720 + 3 0.38692163 3.58464723 0.95118299 1.300 + 4 0.67252828 0.93532119 -2.65812645 1.300 + 5 -3.39947070 -0.13866614 -2.51276254 1.300 + 6 2.05130047 -4.80781525 2.09903891 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 25, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 31, 0 ) 0 + number of -cosmo- surface points = 146 + molecular surface = 149.731 angstrom**2 + molecular volume = 89.655 angstrom**3 + G(cav/disp) = 1.609 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 242.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 242.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2142301710 7.09D-01 2.25D-01 242.0 + 2 -595.2569454815 2.12D-01 7.30D-02 242.1 + 3 -595.2616386756 2.46D-02 1.14D-02 242.2 + 4 -595.2618737395 4.92D-03 3.07D-03 242.4 + 5 -595.2618842154 1.93D-03 1.43D-03 242.6 + 6 -595.2618860661 8.60D-04 6.43D-04 242.9 + 7 -595.2618864418 3.91D-04 2.91D-04 243.1 + 8 -595.2618865205 1.79D-04 1.33D-04 243.4 + 9 -595.2618865370 8.17D-05 6.04D-05 243.6 + 10 -595.2618865403 3.73D-05 2.76D-05 243.9 + 11 -595.2618865351 1.71D-05 1.26D-05 244.1 + 12 -595.2618865474 7.80D-06 5.78D-06 244.3 + 13 -595.2618865270 3.56D-06 2.64D-06 244.5 + 14 -595.2618865462 1.63D-06 1.23D-06 244.6 + 15 -595.2618865428 7.47D-07 5.73D-07 244.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2618865428 + (electrostatic) solvation energy = 595.2618865428 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.261886542772 + One-electron energy = -933.592619735203 + Two-electron energy = 285.707298456195 + Nuclear repulsion energy = 46.594532120338 + COSMO energy = 6.028902615898 + + Time for solution = 2.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9833 + 2 -25.7449 + 3 -11.3842 + 4 -10.3725 + 5 -7.8355 + 6 -7.8354 + 7 -7.8354 + 8 -1.1929 + 9 -0.9498 + 10 -0.9257 + 11 -0.5504 + 12 -0.4609 + 13 -0.3715 + 14 -0.3713 + 15 -0.3701 + 16 -0.3018 + 17 -0.3018 + 18 -0.3017 + 19 -0.0556 + 20 0.0432 + 21 0.1071 + 22 0.3155 + 23 0.7181 + 24 0.8247 + 25 0.8444 + 26 0.8623 + 27 0.8844 + 28 0.9934 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192879D+00 + MO Center= 1.0D+00, 4.9D+00, 2.5D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843384 2 F s 10 -0.254354 2 F s + 11 0.224260 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.497690D-01 + MO Center= 1.1D+00, -2.5D+00, 1.1D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.560945 6 Cl s 30 0.553634 6 Cl s + 26 -0.463476 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.257184D-01 + MO Center= -5.2D-02, 3.9D-01, -9.2D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.594346 1 C s 2 0.237806 1 C s + 21 0.235886 4 H s 1 -0.204140 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.503601D-01 + MO Center= -5.7D-01, 3.5D-01, -6.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.384799 1 C s 3 -0.307177 1 C px + 7 -0.262878 1 C px 5 0.258327 1 C pz + 21 -0.216742 4 H s 9 0.193773 1 C pz + 24 0.190764 5 H s 22 -0.171694 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.608890D-01 + MO Center= -3.9D-01, 6.7D-01, -4.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.293472 1 C pz 20 0.272101 3 H s + 5 0.251356 1 C pz 8 0.224768 1 C py + 24 -0.219854 5 H s 7 0.207723 1 C px + 4 0.175762 1 C py 19 0.158639 3 H s + 3 0.157465 1 C px + + Vector 13 Occ=2.000000D+00 E=-3.715343D-01 + MO Center= 1.1D+00, -2.5D+00, 1.1D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.444523 6 Cl pz 33 0.423853 6 Cl pz + 35 -0.372817 6 Cl px 31 -0.356422 6 Cl px + 29 -0.202565 6 Cl pz 27 0.170236 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.713433D-01 + MO Center= 1.1D+00, -2.5D+00, 1.1D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.349832 6 Cl px 36 0.341817 6 Cl py + 31 0.334269 6 Cl px 32 0.326746 6 Cl py + 37 0.312334 6 Cl pz 33 0.298426 6 Cl pz + 27 -0.159677 6 Cl px 28 -0.156068 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-3.701398D-01 + MO Center= 1.1D+00, -2.5D+00, 1.1D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.466644 6 Cl py 32 0.442362 6 Cl py + 35 -0.274189 6 Cl px 31 -0.260595 6 Cl px + 28 -0.211713 6 Cl py 37 -0.204126 6 Cl pz + 33 -0.192424 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.017753D-01 + MO Center= 1.0D+00, 4.9D+00, 2.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.407544 2 F px 18 0.373090 2 F pz + 17 -0.346619 2 F py 12 0.314708 2 F px + 14 0.288101 2 F pz 13 -0.267664 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.017749D-01 + MO Center= 1.0D+00, 4.9D+00, 2.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.490533 2 F px 18 -0.406866 2 F pz + 12 0.378793 2 F px 14 -0.314186 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.016800D-01 + MO Center= 1.0D+00, 4.9D+00, 2.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534762 2 F py 13 0.412884 2 F py + 18 0.347384 2 F pz 14 0.268209 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.555773D-02 + MO Center= -3.4D-01, 7.5D-01, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.498883 3 H s 6 -0.449197 1 C s + 24 0.354727 5 H s 8 0.256921 1 C py + 9 -0.243353 1 C pz 5 -0.195975 1 C pz + 19 0.193140 3 H s 4 0.171870 1 C py + + Vector 20 Occ=0.000000D+00 E= 4.316073D-02 + MO Center= -2.2D-01, 7.4D-01, -3.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.595209 1 C py 20 -0.512897 3 H s + 4 0.354627 1 C py 7 -0.249854 1 C px + 6 0.226563 1 C s 24 -0.210000 5 H s + 19 -0.156337 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.071089D-01 + MO Center= -1.0D+00, 3.1D-01, -8.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824307 5 H s 7 0.504157 1 C px + 20 -0.377487 3 H s 9 0.372929 1 C pz + 3 0.285486 1 C px 6 -0.252076 1 C s + 8 0.230537 1 C py 5 0.200312 1 C pz + 23 0.191529 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.154634D-01 + MO Center= 4.0D-01, 5.0D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.145183 4 H s 6 -1.432478 1 C s + 9 0.869029 1 C pz 7 -0.716125 1 C px + 5 0.198800 1 C pz 3 -0.182897 1 C px + 8 -0.166699 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.180964D-01 + MO Center= 9.5D-01, -2.2D+00, 9.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.771274 6 Cl s 34 -1.629642 6 Cl s + 26 -0.424009 6 Cl s 4 -0.234270 1 C py + 5 0.153527 1 C pz + + Vector 24 Occ=0.000000D+00 E= 8.247211D-01 + MO Center= 8.2D-01, -2.0D+00, 7.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.813435 6 Cl py 36 -0.730192 6 Cl py + 30 -0.443914 6 Cl s 33 -0.441607 6 Cl pz + 4 -0.428506 1 C py 34 0.421086 6 Cl s + 31 -0.415077 6 Cl px 37 0.395962 6 Cl pz + 35 0.372912 6 Cl px 8 0.320803 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.444303D-01 + MO Center= 4.0D-01, -1.1D+00, 2.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.721763 1 C pz 7 0.672391 1 C px + 33 0.665418 6 Cl pz 37 -0.611937 6 Cl pz + 31 -0.581964 6 Cl px 35 0.534606 6 Cl px + 21 -0.443481 4 H s 3 -0.396397 1 C px + 5 0.377298 1 C pz 6 0.370252 1 C s + + Vector 26 Occ=0.000000D+00 E= 8.623197D-01 + MO Center= 1.1D+00, -2.5D+00, 1.1D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.739036 6 Cl py 31 0.719941 6 Cl px + 36 -0.686958 6 Cl py 33 0.681413 6 Cl pz + 35 -0.669134 6 Cl px 37 -0.633323 6 Cl pz + 28 -0.214421 6 Cl py 27 -0.208889 6 Cl px + 29 -0.197710 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 8.844419D-01 + MO Center= 3.9D-01, -1.1D+00, 3.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.763576 1 C pz 7 -0.674311 1 C px + 31 -0.671986 6 Cl px 35 0.633550 6 Cl px + 33 0.572229 6 Cl pz 37 -0.538251 6 Cl pz + 21 0.450628 4 H s 5 -0.400769 1 C pz + 3 0.373367 1 C px 6 -0.371242 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.933753D-01 + MO Center= -4.4D-01, 3.3D-01, -6.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.795109 5 H s 8 0.785881 1 C py + 7 0.744290 1 C px 4 -0.657442 1 C py + 9 0.646524 1 C pz 20 -0.563302 3 H s + 5 -0.539145 1 C pz 3 -0.523308 1 C px + 23 -0.418931 5 H s 19 0.230265 3 H s + + + center of mass + -------------- + x = 1.45331118 y = 0.30941268 z = 2.11582749 + + moments of inertia (a.u.) + ------------------ + 2777.275742362041 29.716395853303 -131.286232292319 + 29.716395853303 398.494497125589 -438.121924716510 + -131.286232292319 -438.121924716510 2560.083617240967 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.10 1.31 1.36 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.55 0.16 0.39 + 4 H 1 0.66 0.50 0.16 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.93 1.00 3.15 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.592482 0.000000 46.996186 + 1 0 1 0 -3.006470 0.000000 10.525858 + 1 0 0 1 -8.054441 0.000000 67.494674 + + 2 2 0 0 -25.113906 0.000000 120.246192 + 2 1 1 0 -7.766351 0.000000 -2.479970 + 2 1 0 1 -10.516892 0.000000 168.478986 + 2 0 2 0 -123.867979 0.000000 1190.325332 + 2 0 1 1 -33.675319 0.000000 224.981174 + 2 0 0 2 -43.756568 0.000000 301.939640 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.539298 0.673943 -1.150506 0.094367 -0.070486 -0.017993 + 2 F 1.966654 9.314862 4.770417 0.000077 0.000250 0.000194 + 3 H 0.386922 3.584647 0.951183 0.021074 0.071823 0.034363 + 4 H 0.672528 0.935321 -2.658126 -0.035974 0.014648 0.029873 + 5 H -3.399471 -0.138666 -2.512763 -0.081499 -0.011716 -0.049606 + 6 Cl 2.051300 -4.807815 2.099039 0.001954 -0.004519 0.003169 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 7 energy= -595.261887 + string: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53646921 0.65643523 -1.15195297 2.000 + 2 2.43917092 10.60917021 5.67812277 1.720 + 3 0.53729767 4.00376121 1.24857273 1.300 + 4 0.61389402 0.97690035 -2.77119903 1.300 + 5 -3.77363368 -0.24886542 -3.09184420 1.300 + 6 2.56664911 -5.82161431 2.88974257 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 25, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 152 + molecular surface = 162.666 angstrom**2 + molecular volume = 97.424 angstrom**3 + G(cav/disp) = 1.673 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 244.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 244.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1453624058 3.82D-01 1.56D-01 245.0 + 2 -595.1620365773 1.37D-01 4.12D-02 245.1 + 3 -595.1643933222 1.23D-02 6.32D-03 245.2 + 4 -595.1644745496 5.08D-03 4.38D-03 245.4 + 5 -595.1645037791 1.83D-03 8.19D-04 245.6 + 6 -595.1645049712 4.52D-04 2.98D-04 245.9 + 7 -595.1645050544 1.92D-04 1.38D-04 246.3 + 8 -595.1645050910 6.95D-05 5.27D-05 246.6 + 9 -595.1645050978 2.96D-05 1.82D-05 246.9 + 10 -595.1645050959 1.39D-05 1.07D-05 247.1 + 11 -595.1645050923 4.90D-06 4.01D-06 247.3 + 12 -595.1645050842 2.07D-06 1.18D-06 247.5 + 13 -595.1645050994 9.45D-07 4.97D-07 247.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1645050994 + (electrostatic) solvation energy = 595.1645050994 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.164505099410 + One-electron energy = -920.729135181990 + Two-electron energy = 279.463634729432 + Nuclear repulsion energy = 39.966018759825 + COSMO energy = 6.134976593322 + + Time for solution = 2.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9779 + 2 -25.7446 + 3 -11.3634 + 4 -10.3674 + 5 -7.8304 + 6 -7.8303 + 7 -7.8303 + 8 -1.1926 + 9 -0.9461 + 10 -0.8987 + 11 -0.5121 + 12 -0.3978 + 13 -0.3682 + 14 -0.3682 + 15 -0.3682 + 16 -0.3015 + 17 -0.3015 + 18 -0.3015 + 19 -0.0886 + 20 0.0390 + 21 0.0538 + 22 0.3079 + 23 0.7292 + 24 0.8541 + 25 0.8662 + 26 0.8669 + 27 0.8936 + 28 0.9561 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192650D+00 + MO Center= 1.3D+00, 5.6D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224241 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461431D-01 + MO Center= 1.4D+00, -3.1D+00, 1.5D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565154 6 Cl s 30 0.554698 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.986969D-01 + MO Center= -4.9D-02, 4.2D-01, -9.6D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.591183 1 C s 2 0.240246 1 C s + 21 0.236816 4 H s 1 -0.203956 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.121439D-01 + MO Center= -4.4D-01, 3.9D-01, -5.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.473008 1 C s 5 0.316485 1 C pz + 9 0.258745 1 C pz 3 -0.252423 1 C px + 7 -0.216801 1 C px 21 -0.217215 4 H s + 22 -0.198369 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.977563D-01 + MO Center= -6.4D-01, 5.5D-01, -6.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.330684 5 H s 20 -0.265433 3 H s + 7 -0.261704 1 C px 9 -0.262670 1 C pz + 8 -0.211789 1 C py 5 -0.197053 1 C pz + 3 -0.193425 1 C px 23 0.165179 5 H s + 4 -0.153471 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.682378D-01 + MO Center= 1.4D+00, -3.1D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.534630 6 Cl px 31 0.506929 6 Cl px + 27 -0.242564 6 Cl px 36 -0.201427 6 Cl py + 32 -0.190574 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.682152D-01 + MO Center= 1.4D+00, -3.1D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.566945 6 Cl pz 33 0.537740 6 Cl pz + 29 -0.257289 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.681981D-01 + MO Center= 1.4D+00, -3.1D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.535776 6 Cl py 32 0.507898 6 Cl py + 28 -0.243041 6 Cl py 35 0.216893 6 Cl px + 31 0.206012 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.015386D-01 + MO Center= 1.3D+00, 5.6D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.467145 2 F py 18 0.395612 2 F pz + 13 0.360686 2 F py 14 0.305456 2 F pz + 16 0.225254 2 F px 12 0.173921 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.015335D-01 + MO Center= 1.3D+00, 5.6D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.517301 2 F pz 14 0.399421 2 F pz + 17 -0.335287 2 F py 13 -0.258883 2 F py + 16 -0.213196 2 F px 12 -0.164614 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.015332D-01 + MO Center= 1.3D+00, 5.6D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.573828 2 F px 12 0.443067 2 F px + 17 -0.307944 2 F py 13 -0.237771 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.857249D-02 + MO Center= -4.0D-01, 1.2D+00, -1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.579083 3 H s 24 0.408058 5 H s + 6 -0.334264 1 C s 19 0.242508 3 H s + 23 0.155470 5 H s + + Vector 20 Occ=0.000000D+00 E= 3.896428D-02 + MO Center= -2.0D-01, 5.8D-01, -4.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652925 1 C py 4 0.397195 1 C py + 20 -0.362337 3 H s 7 -0.191327 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.375451D-02 + MO Center= -9.5D-01, 3.0D-01, -9.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.645486 5 H s 7 0.488692 1 C px + 9 0.335340 1 C pz 3 0.311797 1 C px + 20 -0.277843 3 H s 5 0.209403 1 C pz + 23 0.194565 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.078985D-01 + MO Center= 3.5D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.037466 4 H s 6 -1.341501 1 C s + 9 0.880270 1 C pz 7 -0.623440 1 C px + 5 0.220607 1 C pz 8 -0.183095 1 C py + 3 -0.171819 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.291972D-01 + MO Center= 1.3D+00, -3.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.854344 6 Cl s 34 -1.709974 6 Cl s + 26 -0.442756 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.541255D-01 + MO Center= 1.1D+00, -2.6D+00, 1.2D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.897528 6 Cl py 36 -0.827955 6 Cl py + 33 -0.510055 6 Cl pz 31 -0.480291 6 Cl px + 37 0.470477 6 Cl pz 35 0.443095 6 Cl px + 4 -0.316939 1 C py 9 -0.315736 1 C pz + 5 0.264842 1 C pz 8 0.265210 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.662328D-01 + MO Center= 1.3D+00, -3.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.879093 6 Cl px 33 -0.864374 6 Cl pz + 35 -0.816529 6 Cl px 37 0.802852 6 Cl pz + 27 -0.255133 6 Cl px 29 0.250862 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668637D-01 + MO Center= 1.4D+00, -3.1D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.768326 6 Cl py 36 -0.713871 6 Cl py + 33 0.706812 6 Cl pz 31 0.683819 6 Cl px + 37 -0.656712 6 Cl pz 35 -0.635349 6 Cl px + 28 -0.222964 6 Cl py 29 -0.205113 6 Cl pz + 27 -0.198441 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.935827D-01 + MO Center= -2.2D-01, 1.1D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.011282 1 C pz 7 -0.874231 1 C px + 21 0.605225 4 H s 3 0.558059 1 C px + 5 -0.546829 1 C pz 6 -0.457374 1 C s + 22 0.293561 4 H s 31 -0.248774 6 Cl px + 35 0.234250 6 Cl px 32 0.202228 6 Cl py + + Vector 28 Occ=0.000000D+00 E= 9.561207D-01 + MO Center= -6.3D-02, -1.2D-01, -3.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.890731 1 C py 8 -0.781554 1 C py + 3 -0.449860 1 C px 7 0.414210 1 C px + 32 0.339051 6 Cl py 36 -0.329087 6 Cl py + 5 -0.243839 1 C pz 33 -0.225905 6 Cl pz + 37 0.219222 6 Cl pz 9 0.215213 1 C pz + + + center of mass + -------------- + x = 1.84100862 y = 0.15405182 z = 2.76054800 + + moments of inertia (a.u.) + ------------------ + 3757.861443744548 50.946863965496 -190.000607694746 + 50.946863965496 541.697596372713 -520.858572154264 + -190.000607694746 -520.858572154264 3472.245517154542 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.04 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.45 0.12 0.33 + 4 H 1 0.70 0.50 0.21 + 5 H 1 0.68 0.18 0.50 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.503955 0.000000 59.744316 + 1 0 1 0 -2.578394 0.000000 5.185496 + 1 0 0 1 -9.676516 0.000000 88.702540 + + 2 2 0 0 -29.233645 0.000000 182.169344 + 2 1 1 0 -9.465395 0.000000 -19.539378 + 2 1 0 1 -17.079977 0.000000 265.082490 + 2 0 2 0 -157.855137 0.000000 1608.772532 + 2 0 1 1 -41.118715 0.000000 254.695264 + 2 0 0 2 -56.026291 0.000000 458.890062 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.536469 0.656435 -1.151953 0.084245 -0.044761 -0.019756 + 2 F 2.439171 10.609170 5.678123 0.000032 0.000066 0.000073 + 3 H 0.537298 4.003761 1.248573 0.012704 0.051405 0.024670 + 4 H 0.613894 0.976900 -2.771199 -0.032920 0.003586 0.038699 + 5 H -3.773634 -0.248865 -3.091844 -0.064016 -0.009757 -0.044303 + 6 Cl 2.566649 -5.821614 2.889743 -0.000045 -0.000539 0.000618 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 8 energy= -595.164505 + string: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53542787 0.65462705 -1.15140548 2.000 + 2 2.87092940 12.20508057 6.49134919 1.720 + 3 0.68136601 4.53841993 1.52450916 1.300 + 4 0.56335919 1.02186306 -2.91449672 1.300 + 5 -4.14645203 -0.42967428 -3.64157556 1.300 + 6 2.88361661 -6.84303667 3.22664014 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 28, 0 ) 0 + 4 ( 16, 0 ) 0 + 5 ( 28, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 162 + molecular surface = 168.658 angstrom**2 + molecular volume = 100.540 angstrom**3 + G(cav/disp) = 1.703 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -113160,7 +82777,7 @@ string: finished bead 9 energy= -595.652286 F-CH3-Cl- NEB calculations - Starting SCF solution at 248.0s + Starting SCF solution at 247.9s @@ -113174,938 +82791,52 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.821D+04 #integrals = 1.675D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7580715816 4.56D-02 1.42D-02 243.3 - 2 -595.7582165942 1.89D-03 5.82D-04 243.4 - 3 -595.7582162640 2.10D-04 8.33D-05 243.5 - 4 -595.7582158653 3.29D-05 1.33D-05 243.5 - 5 -595.7582157976 3.72D-06 1.43D-06 243.6 - 6 -595.7582158598 8.30D-07 3.62D-07 243.7 + 1 -595.0792277060 2.25D-01 1.07D-01 247.9 + 2 -595.0888156502 1.24D-01 4.41D-02 248.0 + 3 -595.0909525020 1.80D-02 1.31D-02 248.2 + 4 -595.0912614795 1.19D-02 8.10D-03 248.4 + 5 -595.0914042233 8.24D-03 7.61D-03 248.6 + 6 -595.0916012666 4.77D-03 2.22D-03 248.9 + 7 -595.0916126636 2.24D-03 1.82D-03 249.2 + 8 -595.0916238818 1.49D-03 7.58D-04 249.5 + 9 -595.0916249905 4.29D-04 3.66D-04 249.8 + 10 -595.0916252845 4.49D-04 2.78D-04 250.1 + 11 -595.0916253737 2.04D-04 1.36D-04 250.5 + 12 -595.0916254218 1.14D-04 1.03D-04 250.8 + 13 -595.0916254465 8.46D-05 4.86D-05 251.2 + 14 -595.0916254512 5.15D-05 3.63D-05 251.5 + 15 -595.0916254539 3.87D-05 2.37D-05 251.8 + 16 -595.0916254587 2.51D-05 1.64D-05 252.0 + 17 -595.0916254567 1.92D-05 1.11D-05 252.3 + 18 -595.0916254537 1.24D-05 7.46D-06 252.6 + 19 -595.0916254704 9.93D-06 5.22D-06 252.8 + 20 -595.0916254520 5.09D-06 4.33D-06 253.0 + 21 -595.0916254606 2.84D-06 2.20D-06 253.3 + 22 -595.0916254638 2.18D-06 1.57D-06 253.5 + 23 -595.0916254553 1.33D-06 1.01D-06 253.7 + 24 -595.0916254718 1.08D-06 7.32D-07 253.8 + 25 -595.0916254682 7.04D-07 4.55D-07 254.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7582158598 - (electrostatic) solvation energy = 595.7582158598 (******** kcal/mol) + sol phase energy = -595.0916254682 + (electrostatic) solvation energy = 595.0916254682 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.758215859789 - One-electron energy = -1003.172357316823 - Two-electron energy = 319.013101383614 - Nuclear repulsion energy = 81.840718671590 - COSMO energy = 6.560321401830 + Total SCF energy = -595.091625468194 + One-electron energy = -911.087566697841 + Two-electron energy = 274.736627784731 + Nuclear repulsion energy = 35.165914370119 + COSMO energy = 6.093399074797 - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9718 - 2 -26.1080 - 3 -11.2231 - 4 -10.3608 - 5 -7.8236 - 6 -7.8236 - 7 -7.8236 - 8 -1.5347 - 9 -0.9477 - 10 -0.9257 - 11 -0.6630 - 12 -0.6533 - 13 -0.6197 - 14 -0.5072 - 15 -0.5045 - 16 -0.3621 - 17 -0.3619 - 18 -0.3587 - 19 0.3014 - 20 0.3444 - 21 0.3632 - 22 0.3824 - 23 0.7441 - 24 0.8680 - 25 0.8731 - 26 0.8821 - 27 0.9546 - 28 0.9592 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.477162D-01 - MO Center= 1.8D-01, -8.1D-01, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.457823 6 Cl s 30 0.454816 6 Cl s - 26 -0.380332 6 Cl s 6 0.315291 1 C s - 15 -0.152218 2 F s - - Vector 10 Occ=2.000000D+00 E=-9.256792D-01 - MO Center= 2.0D-02, 2.9D-01, 7.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.477773 1 C s 34 -0.332036 6 Cl s - 30 -0.316353 6 Cl s 26 0.267714 6 Cl s - 15 -0.233824 2 F s 2 0.175344 1 C s - 1 -0.165446 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.629564D-01 - MO Center= -1.8D-01, 1.9D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.329839 2 F pz 14 0.306761 2 F pz - 5 0.227651 1 C pz 16 0.223419 2 F px - 9 0.211227 1 C pz 12 0.207348 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.533167D-01 - MO Center= -2.2D-01, 2.0D+00, 4.1D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.358896 2 F px 12 0.333046 2 F px - 18 -0.225814 2 F pz 7 0.220158 1 C px - 3 0.214197 1 C px 14 -0.209423 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.197369D-01 - MO Center= -1.9D-01, 2.1D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.471619 2 F py 13 0.397948 2 F py - 4 -0.267368 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.071998D-01 - MO Center= -1.2D-01, 1.7D+00, 2.5D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.340186 2 F pz 14 0.286599 2 F pz - 16 0.286731 2 F px 12 0.240925 2 F px - 5 -0.233535 1 C pz 19 -0.228865 3 H s - 20 -0.221554 3 H s 3 -0.191680 1 C px - - Vector 15 Occ=2.000000D+00 E=-5.044987D-01 - MO Center= -2.0D-01, 1.7D+00, -9.4D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.330098 2 F px 12 0.276672 2 F px - 18 -0.269058 2 F pz 3 -0.236298 1 C px - 22 -0.232716 4 H s 14 -0.225715 2 F pz - 21 -0.213390 4 H s 24 0.197324 5 H s - 5 0.191503 1 C pz 23 0.182334 5 H s - - Vector 16 Occ=2.000000D+00 E=-3.620653D-01 - MO Center= 3.2D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.579588 6 Cl pz 33 0.548752 6 Cl pz - 29 -0.262657 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.619383D-01 - MO Center= 3.2D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.579644 6 Cl px 31 0.549034 6 Cl px - 27 -0.262765 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.587205D-01 - MO Center= 3.2D-01, -1.8D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574357 6 Cl py 32 0.551330 6 Cl py - 28 -0.263064 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.013796D-01 - MO Center= -5.3D-02, 1.0D+00, 8.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.845351 1 C s 20 -1.163322 3 H s - 24 -0.950372 5 H s 22 -0.941645 4 H s - 8 -0.897239 1 C py 15 0.276180 2 F s - 4 -0.214259 1 C py 7 0.165777 1 C px - 17 -0.153913 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.443506D-01 - MO Center= -2.0D-01, 1.0D+00, -2.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.103908 1 C s 22 -1.032867 4 H s - 24 -0.887056 5 H s 9 -0.813540 1 C pz - 20 0.732530 3 H s 7 -0.451799 1 C px - 15 -0.422907 2 F s 8 0.374002 1 C py - 17 0.358012 2 F py 13 0.184961 2 F py - - Vector 21 Occ=0.000000D+00 E= 3.631844D-01 - MO Center= -3.8D-01, 8.4D-01, -3.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.518459 5 H s 22 1.416230 4 H s - 7 -1.202556 1 C px 9 0.639024 1 C pz - 3 -0.283315 1 C px 16 0.153984 2 F px - 5 0.152718 1 C pz 8 -0.150068 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.824275D-01 - MO Center= 2.3D-01, 1.1D+00, 6.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.599690 3 H s 9 -0.975495 1 C pz - 6 -0.855963 1 C s 8 -0.589126 1 C py - 15 0.498588 2 F s 7 -0.478030 1 C px - 22 -0.430379 4 H s 24 -0.414003 5 H s - 17 -0.391940 2 F py 5 -0.211502 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.441228D-01 - MO Center= 3.0D-01, -1.7D+00, 1.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743201 6 Cl s 34 -1.607083 6 Cl s - 26 -0.416287 6 Cl s 6 -0.400112 1 C s - 4 -0.265275 1 C py 32 -0.190106 6 Cl py - 20 0.188263 3 H s 36 0.172302 6 Cl py - 8 0.156005 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.679743D-01 - MO Center= 2.6D-01, -1.4D+00, 1.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.864899 6 Cl px 35 -0.798842 6 Cl px - 33 -0.762248 6 Cl pz 37 0.703673 6 Cl pz - 7 -0.399501 1 C px 9 0.346595 1 C pz - 21 0.251589 4 H s 27 -0.251425 6 Cl px - 29 0.221610 6 Cl pz 23 -0.184811 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.730593D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.858864 6 Cl pz 37 -0.796406 6 Cl pz - 31 0.786050 6 Cl px 35 -0.727688 6 Cl px - 9 -0.385545 1 C pz 7 -0.325493 1 C px - 29 -0.249400 6 Cl pz 27 -0.228336 6 Cl px - 23 -0.195028 5 H s 19 0.184204 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.820812D-01 - MO Center= 1.9D-01, -9.7D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.020328 6 Cl py 36 -0.916549 6 Cl py - 4 -0.500930 1 C py 8 0.379274 1 C py - 6 -0.337560 1 C s 28 -0.298183 6 Cl py - 33 0.254927 6 Cl pz 37 -0.241114 6 Cl pz - 20 0.224135 3 H s 19 0.184812 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.545505D-01 - MO Center= -1.1D-01, 9.9D-01, -1.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.076092 1 C pz 7 0.939292 1 C px - 5 -0.561944 1 C pz 3 -0.507513 1 C px - 19 -0.508863 3 H s 23 0.359661 5 H s - 33 0.281049 6 Cl pz 37 -0.281620 6 Cl pz - 31 0.254784 6 Cl px 35 -0.254901 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.591523D-01 - MO Center= -8.5D-02, 9.0D-01, 1.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.970875 1 C px 9 -0.909341 1 C pz - 3 -0.543079 1 C px 21 -0.505419 4 H s - 5 0.500104 1 C pz 23 0.389628 5 H s - 35 -0.329083 6 Cl px 31 0.327254 6 Cl px - 33 -0.289976 6 Cl pz 37 0.291136 6 Cl pz - - - center of mass - -------------- - x = 0.13279723 y = 0.11948750 z = 0.25265359 - - moments of inertia (a.u.) - ------------------ - 951.789647306043 123.189496115491 -1.496957233991 - 123.189496115491 28.676652389457 7.371876978391 - -1.496957233991 7.371876978391 966.954300554474 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.50 0.29 - 4 H 1 0.79 0.49 0.31 - 5 H 1 0.79 0.49 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.514961 0.000000 4.261194 - 1 0 1 0 2.217011 0.000000 5.731770 - 1 0 0 1 -0.437321 0.000000 8.375430 - - 2 2 0 0 -20.586480 0.000000 14.020765 - 2 1 1 0 2.846599 0.000000 -58.944937 - 2 1 0 1 -0.091360 0.000000 1.935383 - 2 0 2 0 -40.156222 0.000000 459.135302 - 2 0 1 1 0.461953 0.000000 -2.981567 - 2 0 0 2 -20.243107 0.000000 8.262046 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245530 2.299747 0.021587 0.039992 0.034950 0.006251 - 2 F -0.454858 4.975484 0.331224 0.008437 0.001020 0.015099 - 3 H 0.798596 1.785364 1.664304 -0.045711 -0.023159 -0.012873 - 4 H 0.764281 1.776397 -1.685714 0.000355 -0.010139 -0.005055 - 5 H -2.071284 1.371466 -0.025434 -0.002208 -0.009570 -0.003722 - 6 Cl 0.608029 -3.398782 0.312455 -0.000865 0.006898 0.000301 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.36 | - ---------------------------------------- -string: finished bead 2 energy= -595.758216 - string: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.25923067 2.21836582 0.01884914 2.000 - 2 -0.19149983 4.98854269 0.84152232 1.720 - 3 0.79856139 1.78518872 1.66445363 1.300 - 4 0.75712193 1.78503697 -1.74502250 1.300 - 5 -2.12028171 1.36096668 -0.08896242 1.300 - 6 0.65497714 -3.14059516 0.37175854 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 17, 174 ) 174 - 2 ( 24, 368 ) 368 - 3 ( 10, 122 ) 122 - 4 ( 10, 148 ) 148 - 5 ( 14, 138 ) 138 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 103 - molecular surface = 89.921 angstrom**2 - molecular volume = 55.483 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 248.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 248.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.914D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7344040020 4.64D-02 1.07D-02 244.3 - 2 -595.7345686291 1.46D-03 5.42D-04 244.3 - 3 -595.7345691155 8.46D-05 3.36D-05 244.4 - 4 -595.7345690653 1.07D-05 3.73D-06 244.5 - 5 -595.7345691631 1.03D-06 4.59D-07 244.6 - 6 -595.7345690629 1.02D-06 3.44D-07 244.6 - 7 -595.7345691090 7.87D-07 2.89D-07 244.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7345691090 - (electrostatic) solvation energy = 595.7345691090 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.734569108957 - One-electron energy = -1004.532140124865 - Two-electron energy = 319.845935600114 - Nuclear repulsion energy = 82.361881651057 - COSMO energy = 6.589753764739 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9724 - 2 -26.0844 - 3 -11.2267 - 4 -10.3614 - 5 -7.8242 - 6 -7.8242 - 7 -7.8241 - 8 -1.4924 - 9 -0.9511 - 10 -0.9187 - 11 -0.6491 - 12 -0.6242 - 13 -0.5776 - 14 -0.5082 - 15 -0.4981 - 16 -0.3632 - 17 -0.3630 - 18 -0.3571 - 19 0.2813 - 20 0.3106 - 21 0.3596 - 22 0.3838 - 23 0.7428 - 24 0.8647 - 25 0.8738 - 26 0.9000 - 27 0.9623 - 28 0.9682 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.492442D+00 - MO Center= -1.0D-01, 2.5D+00, 4.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.781980 2 F s 10 -0.246482 2 F s - 11 0.234977 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.511423D-01 - MO Center= 2.2D-01, -8.9D-01, 1.6D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.470901 6 Cl s 34 0.472784 6 Cl s - 26 -0.393695 6 Cl s 6 0.291698 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.187364D-01 - MO Center= 8.1D-03, 4.2D-01, 9.3D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.506649 1 C s 34 -0.311926 6 Cl s - 30 -0.290682 6 Cl s 26 0.247463 6 Cl s - 15 -0.216269 2 F s 2 0.183773 1 C s - 1 -0.173796 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.490592D-01 - MO Center= -1.3D-01, 1.7D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.242614 1 C pz 17 -0.229494 2 F py - 18 0.215109 2 F pz 13 -0.203671 2 F py - 14 0.199963 2 F pz 9 0.198102 1 C pz - 16 0.192602 2 F px 12 0.177724 2 F px - 3 0.167362 1 C px 19 0.161806 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.242008D-01 - MO Center= -1.3D-01, 1.9D+00, 1.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.322967 2 F px 12 0.296392 2 F px - 7 0.229595 1 C px 18 -0.227678 2 F pz - 3 0.223361 1 C px 14 -0.208728 2 F pz - 9 -0.156673 1 C pz 5 -0.154911 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.776069D-01 - MO Center= -9.1D-02, 2.2D+00, 3.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.357780 2 F py 18 0.336353 2 F pz - 13 0.297927 2 F py 14 0.289570 2 F pz - 4 -0.229420 1 C py 8 -0.167279 1 C py - 16 0.150941 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.082030D-01 - MO Center= -2.0D-01, 1.8D+00, 1.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.429540 2 F px 12 0.364006 2 F px - 3 -0.267089 1 C px 24 0.218978 5 H s - 23 0.194624 5 H s 22 -0.192378 4 H s - 21 -0.171763 4 H s 18 -0.166146 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.980781D-01 - MO Center= 1.4D-02, 1.8D+00, 3.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.349514 2 F pz 14 0.297232 2 F pz - 17 -0.281061 2 F py 5 -0.259161 1 C pz - 13 -0.231680 2 F py 19 -0.214885 3 H s - 20 -0.168316 3 H s 9 -0.163478 1 C pz - 16 0.153514 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.632307D-01 - MO Center= 3.4D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.541630 6 Cl pz 33 0.512210 6 Cl pz - 29 -0.245233 6 Cl pz 35 0.203034 6 Cl px - 31 0.192139 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.629779D-01 - MO Center= 3.4D-01, -1.6D+00, 2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.545359 6 Cl px 31 0.516011 6 Cl px - 27 -0.247006 6 Cl px 37 -0.199533 6 Cl pz - 33 -0.188661 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.570955D-01 - MO Center= 3.4D-01, -1.6D+00, 2.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572952 6 Cl py 32 0.547319 6 Cl py - 28 -0.261172 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.813352D-01 - MO Center= -5.3D-02, 1.4D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.969066 3 H s 8 0.873994 1 C py - 6 -0.458990 1 C s 15 -0.439636 2 F s - 17 0.377030 2 F py 4 0.341553 1 C py - 9 -0.334048 1 C pz 7 -0.325902 1 C px - 13 0.210674 2 F py 18 0.157057 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.106295D-01 - MO Center= -2.5D-01, 8.3D-01, -4.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.113561 1 C s 22 -1.291024 4 H s - 24 -1.220105 5 H s 20 -0.518616 3 H s - 9 -0.390115 1 C pz 8 -0.279116 1 C py - 1 -0.170222 1 C s 30 0.159349 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.596494D-01 - MO Center= -3.6D-01, 8.5D-01, -4.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.448201 5 H s 22 1.428989 4 H s - 7 -1.113655 1 C px 9 0.737564 1 C pz - 3 -0.269687 1 C px 5 0.177744 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.838000D-01 - MO Center= 2.2D-01, 1.0D+00, 6.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.834681 3 H s 9 -1.138685 1 C pz - 7 -0.753507 1 C px 24 -0.751354 5 H s - 6 -0.637090 1 C s 22 -0.472861 4 H s - 8 -0.416604 1 C py 15 0.336336 2 F s - 17 -0.291655 2 F py 5 -0.230193 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.428040D-01 - MO Center= 3.3D-01, -1.6D+00, 1.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.739450 6 Cl s 34 -1.596726 6 Cl s - 26 -0.416932 6 Cl s 6 -0.333440 1 C s - 4 -0.251605 1 C py 32 -0.225960 6 Cl py - 36 0.214360 6 Cl py 8 0.173825 1 C py - 20 0.174424 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.647407D-01 - MO Center= 2.8D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.866836 6 Cl px 35 -0.796031 6 Cl px - 33 -0.753060 6 Cl pz 37 0.691834 6 Cl pz - 7 -0.393712 1 C px 9 0.363258 1 C pz - 21 0.253454 4 H s 27 -0.252334 6 Cl px - 29 0.219200 6 Cl pz 23 -0.200406 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.737852D-01 - MO Center= 3.0D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.887815 6 Cl pz 37 -0.823597 6 Cl pz - 31 0.774622 6 Cl px 35 -0.717319 6 Cl px - 9 -0.453096 1 C pz 7 -0.368993 1 C px - 29 -0.257789 6 Cl pz 20 0.247617 3 H s - 27 -0.224992 6 Cl px 19 0.192601 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.000071D-01 - MO Center= 2.3D-01, -9.9D-01, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.085368 6 Cl py 36 -0.977479 6 Cl py - 4 -0.451500 1 C py 8 0.338357 1 C py - 28 -0.316415 6 Cl py 6 -0.264306 1 C s - 20 0.185183 3 H s 19 0.163027 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.622621D-01 - MO Center= -1.7D-01, 9.4D-01, -1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.263647 1 C pz 7 0.800336 1 C px - 5 -0.659803 1 C pz 19 -0.477260 3 H s - 3 -0.418257 1 C px 37 -0.350834 6 Cl pz - 33 0.342547 6 Cl pz 23 0.296197 5 H s - 21 0.260828 4 H s 20 -0.212268 3 H s - - Vector 28 Occ=0.000000D+00 E= 9.681849D-01 - MO Center= -5.2D-02, 8.3D-01, 1.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.106644 1 C px 9 -0.657946 1 C pz - 3 -0.622816 1 C px 21 -0.459375 4 H s - 23 0.454790 5 H s 35 -0.406801 6 Cl px - 31 0.394994 6 Cl px 5 0.387979 1 C pz - 37 0.266563 6 Cl pz 33 -0.259163 6 Cl pz - - - center of mass - -------------- - x = 0.22591185 y = 0.23976407 z = 0.42096786 - - moments of inertia (a.u.) - ------------------ - 893.006819341981 100.827974081136 0.968564537755 - 100.827974081136 30.668633034709 -32.198696609372 - 0.968564537755 -32.198696609372 899.807672457386 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.24 1.99 0.39 1.50 1.05 1.31 - 2 F 9 9.47 1.98 0.44 2.44 1.55 3.05 - 3 H 1 0.75 0.50 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.48 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.653909 0.000000 7.291130 - 1 0 1 0 1.822435 0.000000 9.748154 - 1 0 0 1 -0.720245 0.000000 13.837160 - - 2 2 0 0 -20.494999 0.000000 13.732697 - 2 1 1 0 2.441574 0.000000 -47.126023 - 2 1 0 1 -0.085091 0.000000 2.856306 - 2 0 2 0 -39.545601 0.000000 429.399136 - 2 0 1 1 -0.482219 0.000000 17.919743 - 2 0 0 2 -20.414236 0.000000 14.548469 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.259231 2.218366 0.018849 -0.004894 -0.028914 -0.015376 - 2 F -0.191500 4.988543 0.841522 0.021394 0.021837 0.040413 - 3 H 0.798561 1.785189 1.664454 -0.006663 0.034683 0.002185 - 4 H 0.757122 1.785037 -1.745023 -0.006091 -0.023346 -0.019930 - 5 H -2.120282 1.360967 -0.088962 -0.002671 -0.017892 -0.008238 - 6 Cl 0.654977 -3.140595 0.371759 -0.001075 0.013632 0.000947 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 3 energy= -595.734569 - string: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21094972 2.00661992 0.00256456 2.000 - 2 0.05207904 5.08495598 1.27101435 1.720 - 3 0.78018089 1.89592409 1.68320498 1.300 - 4 0.77566549 1.75564350 -1.78676070 1.300 - 5 -2.15264353 1.33318473 -0.09318565 1.300 - 6 0.63625093 -3.00575487 0.36129943 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 167 ) 167 - 2 ( 24, 385 ) 385 - 3 ( 8, 107 ) 107 - 4 ( 10, 152 ) 152 - 5 ( 14, 146 ) 146 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.269 angstrom**2 - molecular volume = 54.962 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 250.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 250.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.939D+04 #integrals = 1.752D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6864025809 4.98D-02 1.54D-02 245.3 - 2 -595.6865869701 1.51D-03 7.53D-04 245.4 - 3 -595.6865879840 1.45D-04 5.94D-05 245.5 - 4 -595.6865879423 2.40D-05 9.10D-06 245.6 - 5 -595.6865880167 3.46D-06 1.39D-06 245.6 - 6 -595.6865880428 4.21D-07 1.73D-07 245.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6865880428 - (electrostatic) solvation energy = 595.6865880428 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.686588042811 - One-electron energy = -1002.643044139028 - Two-electron energy = 319.118121007280 - Nuclear repulsion energy = 81.250924444851 - COSMO energy = 6.587410644085 - - Time for solution = 0.5s + Time for solution = 6.1s Final eigenvalues @@ -114113,241 +82844,232 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 -103.9778 - 2 -26.0227 - 3 -11.2423 - 4 -10.3669 - 5 -7.8298 - 6 -7.8295 - 7 -7.8295 - 8 -1.4150 - 9 -0.9628 - 10 -0.9211 - 11 -0.6397 - 12 -0.6007 - 13 -0.5049 - 14 -0.4977 - 15 -0.4722 - 16 -0.3674 - 17 -0.3671 - 18 -0.3566 - 19 0.1988 - 20 0.3002 - 21 0.3507 - 22 0.3719 - 23 0.7419 - 24 0.8561 - 25 0.8622 - 26 0.9191 - 27 0.9567 - 28 0.9604 + 2 -25.7453 + 3 -11.3576 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1933 + 9 -0.9462 + 10 -0.8767 + 11 -0.4983 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3419 + 16 -0.3022 + 17 -0.3022 + 18 -0.3022 + 19 -0.1117 + 20 0.0141 + 21 0.0377 + 22 0.2931 + 23 0.7300 + 24 0.8653 + 25 0.8667 + 26 0.8667 + 27 0.9200 + 28 0.9281 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.415016D+00 - MO Center= 2.5D-02, 2.6D+00, 6.5D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.193337D+00 + MO Center= 1.5D+00, 6.5D+00, 3.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.797684 2 F s 10 -0.249834 2 F s - 11 0.237468 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-9.628261D-01 - MO Center= 1.8D-01, -6.3D-01, 1.3D-01, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-9.462417D-01 + MO Center= 1.5D+00, -3.6D+00, 1.7D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.442544 6 Cl s 34 0.434477 6 Cl s - 26 -0.367792 6 Cl s 6 0.343468 1 C s + 34 0.565308 6 Cl s 30 0.554591 6 Cl s + 26 -0.465338 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.210563D-01 - MO Center= 6.3D-02, 9.8D-02, 9.1D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-8.766808D-01 + MO Center= -6.3D-02, 4.3D-01, -9.7D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.487375 1 C s 34 -0.362864 6 Cl s - 30 -0.333780 6 Cl s 26 0.284991 6 Cl s - 2 0.182086 1 C s 1 -0.168177 1 C s - 15 -0.154026 2 F s + 6 0.602522 1 C s 2 0.246284 1 C s + 21 0.224749 4 H s 1 -0.206149 1 C s - Vector 11 Occ=2.000000D+00 E=-6.396740D-01 - MO Center= -3.2D-02, 1.3D+00, 2.1D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-4.983354D-01 + MO Center= -3.5D-01, 3.7D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.317840 1 C pz 9 0.234925 1 C pz - 19 0.223487 3 H s 17 -0.202496 2 F py - 3 0.179176 1 C px 13 -0.179507 2 F py - 20 0.150329 3 H s + 6 0.498128 1 C s 5 0.355541 1 C pz + 9 0.303073 1 C pz 21 -0.217721 4 H s + 22 -0.215758 4 H s 3 -0.211431 1 C px + 7 -0.178569 1 C px - Vector 12 Occ=2.000000D+00 E=-6.006550D-01 - MO Center= -1.8D-01, 1.2D+00, -8.8D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-3.683994D-01 + MO Center= 1.5D+00, -3.6D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.316998 1 C px 7 0.267196 1 C px - 21 0.206470 4 H s 23 -0.205422 5 H s - 5 -0.184200 1 C pz 16 0.173277 2 F px - 12 0.158407 2 F px 9 -0.155603 1 C pz + 36 0.472605 6 Cl py 32 0.447904 6 Cl py + 37 -0.331270 6 Cl pz 33 -0.313963 6 Cl pz + 28 -0.214343 6 Cl py 29 0.150246 6 Cl pz - Vector 13 Occ=2.000000D+00 E=-5.049073D-01 - MO Center= 1.7D-02, 2.4D+00, 5.8D-01, r^2= 1.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.683771D-01 + MO Center= 1.5D+00, -3.6D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.495300 2 F pz 14 0.421606 2 F pz - 16 0.261541 2 F px 12 0.223020 2 F px - 8 -0.159490 1 C py + 35 0.436895 6 Cl px 31 0.414168 6 Cl px + 37 -0.346638 6 Cl pz 33 -0.328620 6 Cl pz + 27 -0.198188 6 Cl px 36 -0.168740 6 Cl py + 32 -0.159949 6 Cl py 29 0.157250 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.976530D-01 - MO Center= -1.6D-02, 2.4D+00, 5.3D-01, r^2= 1.1D+00 + Vector 14 Occ=2.000000D+00 E=-3.683760D-01 + MO Center= 1.5D+00, -3.6D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.505780 2 F px 12 0.430393 2 F px - 18 -0.280062 2 F pz 14 -0.238193 2 F pz + 35 0.377074 6 Cl px 31 0.357466 6 Cl px + 37 0.331098 6 Cl pz 33 0.313879 6 Cl pz + 36 0.296128 6 Cl py 32 0.280737 6 Cl py + 27 -0.171054 6 Cl px 29 -0.150197 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.721545D-01 - MO Center= 5.3D-02, 1.9D+00, 5.1D-01, r^2= 2.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.418671D-01 + MO Center= -1.0D+00, 3.2D-01, -1.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.479075 2 F py 13 0.398202 2 F py - 8 -0.174638 1 C py 5 0.156344 1 C pz + 24 0.473926 5 H s 7 -0.284788 1 C px + 9 -0.227734 1 C pz 20 -0.218664 3 H s + 3 -0.198673 1 C px 23 0.186824 5 H s + 8 -0.184585 1 C py 5 -0.155747 1 C pz - Vector 16 Occ=2.000000D+00 E=-3.674414D-01 - MO Center= 3.3D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.022289D-01 + MO Center= 1.5D+00, 6.5D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.514775 6 Cl pz 33 0.489966 6 Cl pz - 35 0.266217 6 Cl px 31 0.253210 6 Cl px - 29 -0.234246 6 Cl pz + 17 0.508207 2 F py 13 0.392392 2 F py + 18 0.371510 2 F pz 14 0.286847 2 F pz + 16 0.170828 2 F px - Vector 17 Occ=2.000000D+00 E=-3.670542D-01 - MO Center= 3.3D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.022206D-01 + MO Center= 1.5D+00, 6.5D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.514449 6 Cl px 31 0.490013 6 Cl px - 37 -0.262341 6 Cl pz 33 -0.249908 6 Cl pz - 27 -0.234200 6 Cl px + 18 0.504857 2 F pz 14 0.389811 2 F pz + 16 -0.319591 2 F px 17 -0.261634 2 F py + 12 -0.246763 2 F px 13 -0.202013 2 F py - Vector 18 Occ=2.000000D+00 E=-3.565862D-01 - MO Center= 3.1D-01, -1.2D+00, 2.4D-01, r^2= 2.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.022204D-01 + MO Center= 1.5D+00, 6.5D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.563903 6 Cl py 32 0.530143 6 Cl py - 28 -0.253375 6 Cl py 17 -0.181300 2 F py + 16 0.542357 2 F px 12 0.418766 2 F px + 17 -0.314241 2 F py 13 -0.242633 2 F py + 18 0.180480 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.988200D-01 - MO Center= -1.0D-01, 1.4D+00, 9.5D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E=-1.116988D-01 + MO Center= -2.0D-01, 1.7D+00, 1.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.706718 1 C py 4 0.413009 1 C py - 17 0.363475 2 F py 15 -0.305993 2 F s - 20 0.243349 3 H s 13 0.230043 2 F py - 18 0.198713 2 F pz 7 -0.166000 1 C px - 36 0.152586 6 Cl py + 20 0.638150 3 H s 24 0.362334 5 H s + 19 0.290022 3 H s 6 -0.183593 1 C s - Vector 20 Occ=0.000000D+00 E= 3.002486D-01 - MO Center= -2.4D-01, 8.1D-01, -2.8D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.405248D-02 + MO Center= -8.5D-01, 3.9D-01, -8.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.153763 1 C s 22 -1.211371 4 H s - 24 -1.215071 5 H s 20 -0.754227 3 H s - 8 -0.355560 1 C py 9 -0.250610 1 C pz - 1 -0.161205 1 C s + 24 0.527732 5 H s 7 0.384312 1 C px + 20 -0.294583 3 H s 8 0.283469 1 C py + 9 0.282381 1 C pz 3 0.267860 1 C px + 4 0.194977 1 C py 5 0.195293 1 C pz + 23 0.173277 5 H s - Vector 21 Occ=0.000000D+00 E= 3.507238D-01 - MO Center= -3.4D-01, 8.3D-01, -4.6D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.767278D-02 + MO Center= -3.0D-01, 3.8D-01, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.467563 4 H s 24 -1.461846 5 H s - 7 -1.175537 1 C px 9 0.686187 1 C pz - 3 -0.271396 1 C px 8 -0.164812 1 C py - 5 0.158404 1 C pz + 8 0.597923 1 C py 4 0.359371 1 C py + 7 -0.353047 1 C px 3 -0.216511 1 C px - Vector 22 Occ=0.000000D+00 E= 3.718715D-01 - MO Center= 3.1D-01, 9.7D-01, 7.2D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 2.931272D-01 + MO Center= 2.8D-01, 5.4D-01, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.105904 3 H s 9 -1.337677 1 C pz - 7 -0.752296 1 C px 24 -0.701924 5 H s - 22 -0.687769 4 H s 6 -0.569215 1 C s - 5 -0.236506 1 C pz 8 -0.205265 1 C py + 22 1.871513 4 H s 6 -1.191956 1 C s + 9 0.861403 1 C pz 7 -0.537886 1 C px + 5 0.245453 1 C pz 8 -0.185389 1 C py + 3 -0.160179 1 C px - Vector 23 Occ=0.000000D+00 E= 7.419179D-01 - MO Center= 3.5D-01, -1.7D+00, 1.9D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.299759D-01 + MO Center= 1.5D+00, -3.6D+00, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.747169 6 Cl s 34 -1.599686 6 Cl s - 26 -0.419272 6 Cl s 6 -0.275099 1 C s - 32 -0.261362 6 Cl py 36 0.252780 6 Cl py - 4 -0.204854 1 C py + 30 1.861492 6 Cl s 34 -1.716800 6 Cl s + 26 -0.444390 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.560729D-01 - MO Center= 2.5D-01, -1.0D+00, 1.9D-01, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.653342D-01 + MO Center= 1.5D+00, -3.5D+00, 1.7D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.877806 6 Cl px 35 -0.797105 6 Cl px - 33 -0.670673 6 Cl pz 37 0.609412 6 Cl pz - 7 -0.485583 1 C px 9 0.394163 1 C pz - 21 0.278904 4 H s 27 -0.256116 6 Cl px - 23 -0.234243 5 H s 3 0.216194 1 C px + 32 0.994858 6 Cl py 36 -0.923589 6 Cl py + 33 -0.561028 6 Cl pz 37 0.520835 6 Cl pz + 31 -0.471851 6 Cl px 35 0.438052 6 Cl px + 28 -0.288779 6 Cl py 29 0.162851 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.622469D-01 - MO Center= 2.3D-01, -1.1D+00, 9.2D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.667249D-01 + MO Center= 1.5D+00, -3.6D+00, 1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.897442 6 Cl pz 37 -0.821858 6 Cl pz - 31 0.665039 6 Cl px 9 -0.623776 1 C pz - 35 -0.609366 6 Cl px 7 -0.441824 1 C px - 20 0.303572 3 H s 19 0.263387 3 H s - 29 -0.261332 6 Cl pz 5 0.210829 1 C pz + 31 0.893907 6 Cl px 33 -0.869154 6 Cl pz + 35 -0.830439 6 Cl px 37 0.807441 6 Cl pz + 27 -0.259419 6 Cl px 29 0.252236 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 9.191167D-01 - MO Center= 2.6D-01, -1.1D+00, 1.6D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.667427D-01 + MO Center= 1.5D+00, -3.6D+00, 1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.129456 6 Cl py 36 -1.052723 6 Cl py - 28 -0.326456 6 Cl py 4 -0.277237 1 C py - 6 -0.218925 1 C s 19 0.213590 3 H s - 31 -0.202502 6 Cl px 21 0.189487 4 H s - 35 0.189323 6 Cl px 23 0.187677 5 H s + 32 0.737960 6 Cl py 31 0.729403 6 Cl px + 33 0.694641 6 Cl pz 36 -0.685570 6 Cl py + 35 -0.677621 6 Cl px 37 -0.645326 6 Cl pz + 28 -0.214162 6 Cl py 27 -0.211678 6 Cl px + 29 -0.201590 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.566519D-01 - MO Center= -6.9D-02, 6.2D-01, -1.6D-01, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.199937D-01 + MO Center= -3.8D-01, 2.9D-01, -4.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.077956 1 C pz 7 0.992692 1 C px - 3 -0.534722 1 C px 5 -0.530337 1 C pz - 19 -0.399923 3 H s 23 0.380643 5 H s - 37 -0.380421 6 Cl pz 33 0.365090 6 Cl pz - 35 -0.361069 6 Cl px 31 0.349433 6 Cl px + 9 1.096611 1 C pz 7 -0.753886 1 C px + 5 -0.696800 1 C pz 21 0.546010 4 H s + 3 0.512775 1 C px 6 -0.335300 1 C s + 22 0.264388 4 H s 8 -0.230699 1 C py - Vector 28 Occ=0.000000D+00 E= 9.604255D-01 - MO Center= -4.1D-02, 5.8D-01, 1.6D-01, r^2= 3.3D+00 + Vector 28 Occ=0.000000D+00 E= 9.280964D-01 + MO Center= -9.3D-02, 9.5D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.938639 1 C pz 7 0.876466 1 C px - 5 0.506802 1 C pz 3 -0.497135 1 C px - 21 -0.490603 4 H s 35 -0.434466 6 Cl px - 31 0.412393 6 Cl px 37 0.407437 6 Cl pz - 33 -0.389450 6 Cl pz 23 0.347333 5 H s + 4 0.879253 1 C py 8 -0.737746 1 C py + 19 0.633766 3 H s 20 -0.416740 3 H s + 5 0.266893 1 C pz 9 -0.173311 1 C pz center of mass -------------- - x = 0.29142349 y = 0.29861164 z = 0.53070842 + x = 2.11666502 y = 0.08131760 z = 3.14925438 moments of inertia (a.u.) ------------------ - 879.759019861469 72.956216050352 1.251684951975 - 72.956216050352 36.678737500774 -73.870194619736 - 1.251684951975 -73.870194619736 872.624628662767 + 5014.807688272398 34.915748492046 -241.543418370715 + 34.915748492046 680.377722896413 -711.917497367425 + -241.543418370715 -711.917497367425 4654.074463727299 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.45 1.10 1.38 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.50 0.21 - 4 H 1 0.75 0.47 0.28 - 5 H 1 0.75 0.47 0.28 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.26 0.06 0.19 + 4 H 1 0.72 0.47 0.25 + 5 H 1 0.91 0.20 0.71 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -114356,19 +83078,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.741375 0.000000 9.422482 - 1 0 1 0 1.168611 0.000000 11.691243 - 1 0 0 1 -1.024844 0.000000 17.399866 + 1 1 0 0 -5.304737 0.000000 68.745553 + 1 0 1 0 -1.850025 0.000000 2.572473 + 1 0 0 1 -9.881451 0.000000 101.335029 - 2 2 0 0 -20.197885 0.000000 13.017481 - 2 1 1 0 1.814250 0.000000 -32.696358 - 2 1 0 1 -0.181187 0.000000 4.628275 - 2 0 2 0 -41.493838 0.000000 418.911890 - 2 0 1 1 -2.118781 0.000000 39.666807 - 2 0 0 2 -20.616225 0.000000 22.792847 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -35.991170 0.000000 235.234077 + 2 1 1 0 -12.909227 0.000000 -16.749889 + 2 1 0 1 -25.516765 0.000000 344.095956 + 2 0 2 0 -200.843166 0.000000 2161.134788 + 2 0 1 1 -52.590131 0.000000 338.669563 + 2 0 0 2 -68.800181 0.000000 588.262940 NWChem Gradients Module ----------------------- @@ -114385,41 +83104,85 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.210950 2.006620 0.002565 -0.001255 -0.052422 -0.015364 - 2 F 0.052079 5.084956 1.271014 0.022719 0.030621 0.047986 - 3 H 0.780181 1.895924 1.683205 -0.012622 0.042692 -0.011317 - 4 H 0.775665 1.755643 -1.786761 0.001441 -0.017627 -0.014293 - 5 H -2.152644 1.333185 -0.093186 -0.009062 -0.018657 -0.008642 - 6 Cl 0.636251 -3.005755 0.361299 -0.001221 0.015393 0.001631 + 1 C -0.535428 0.654627 -1.151405 0.045033 -0.015660 0.037737 + 2 F 2.870929 12.205081 6.491349 0.000027 0.000064 0.000062 + 3 H 0.681366 4.538420 1.524509 0.004590 0.021209 0.010396 + 4 H 0.563359 1.021863 -2.914497 0.001184 0.005557 -0.010921 + 5 H -4.146452 -0.429674 -3.641576 -0.050869 -0.011039 -0.037366 + 6 Cl 2.883617 -6.843037 3.226640 0.000034 -0.000131 0.000093 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 4 energy= -595.686588 - string: running bead 5 + string: finished bead 9 energy= -595.091625 + string: gmax,grms,xrms,xmax= 0.42892430805595644 6.6364595621036693E-002 0.81599685269788924 8.0357510809746184 + string: switching to fixed point, stepsize= 0.10000000000000001 +@zts 8 0.815997 8.035751 -595.6511572 -595.4037580 -595.6498342 -595.0916255 -595.4170819 254.2 + string: Path Energy # 8 + string: 1 -595.65115723478709 + string: 2 -595.27131691259399 + string: 3 -595.56246507514334 + string: 4 -595.55538333120512 + string: 5 -595.55888717668950 + string: 6 -595.40375802720007 + string: 7 -595.26188654277234 + string: 8 -595.16450509941035 + string: 9 -595.09162546819380 + string: 10 -595.64983419772432 + string: iteration # 9 + string: Fixed Point step + string: = 7.9276671934986997E-002 + string: = 7.9276671934986997E-002 + string: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49657794 1.05011421 -0.70133385 2.000 + 2 0.00074441 4.26097952 1.58960616 1.720 + 3 0.18633196 2.02263219 0.44116599 1.300 + 4 0.54437507 0.95559242 -2.27293658 1.300 + 5 -2.11764834 0.75504734 -0.18497039 1.300 + 6 0.56866482 -1.27344437 0.66390838 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 2, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 11, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 91 + molecular surface = 88.124 angstrom**2 + molecular volume = 54.783 angstrom**3 + G(cav/disp) = 1.301 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -114428,1363 +83191,6 @@ string: finished bead 4 energy= -595.686588 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18059135 1.72866007 -0.01547259 2.000 - 2 0.25484992 5.19176424 1.65136683 1.720 - 3 0.75641477 2.05804360 1.68193595 1.300 - 4 0.78922308 1.73970032 -1.80512405 1.300 - 5 -2.17123757 1.31656495 -0.09298077 1.300 - 6 0.61502200 -2.88023920 0.34586834 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 155 ) 155 - 2 ( 24, 411 ) 411 - 3 ( 8, 92 ) 92 - 4 ( 12, 158 ) 158 - 5 ( 14, 148 ) 148 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.027 angstrom**2 - molecular volume = 54.705 angstrom**3 - G(cav/disp) = 1.305 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 251.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 251.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.911D+04 #integrals = 1.763D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6471961844 4.60D-02 1.20D-02 246.3 - 2 -595.6473850258 1.58D-03 7.54D-04 246.4 - 3 -595.6473862915 1.99D-04 1.32D-04 246.4 - 4 -595.6473864381 3.55D-05 2.29D-05 246.5 - 5 -595.6473864263 5.81D-06 2.78D-06 246.6 - 6 -595.6473863636 7.61D-07 3.36D-07 246.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6473863636 - (electrostatic) solvation energy = 595.6473863636 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.647386363587 - One-electron energy = -1001.735162249728 - Two-electron energy = 318.850535063927 - Nuclear repulsion energy = 80.730837929669 - COSMO energy = 6.506402892545 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9985 - 2 -25.9246 - 3 -11.2538 - 4 -10.3877 - 5 -7.8508 - 6 -7.8499 - 7 -7.8499 - 8 -1.3316 - 9 -0.9865 - 10 -0.9248 - 11 -0.6376 - 12 -0.6123 - 13 -0.4348 - 14 -0.4333 - 15 -0.4248 - 16 -0.3821 - 17 -0.3817 - 18 -0.3523 - 19 0.1423 - 20 0.2957 - 21 0.3468 - 22 0.3845 - 23 0.7405 - 24 0.8381 - 25 0.8395 - 26 0.9253 - 27 0.9537 - 28 0.9597 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.331581D+00 - MO Center= 1.3D-01, 2.7D+00, 8.6D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.811799 2 F s 10 -0.251305 2 F s - 11 0.234074 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.864923D-01 - MO Center= 1.8D-01, -6.8D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.455973 6 Cl s 34 0.430050 6 Cl s - 26 -0.374785 6 Cl s 6 0.339033 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.247843D-01 - MO Center= 4.3D-02, 1.0D-01, 5.3D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.503083 1 C s 34 -0.360519 6 Cl s - 30 -0.323862 6 Cl s 26 0.277307 6 Cl s - 2 0.194299 1 C s 1 -0.174631 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.375684D-01 - MO Center= 5.8D-03, 1.1D+00, 2.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.346297 1 C pz 9 0.259700 1 C pz - 19 0.247226 3 H s 3 0.193720 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.123049D-01 - MO Center= -2.0D-01, 8.8D-01, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.347860 1 C px 7 0.260737 1 C px - 21 0.229324 4 H s 23 -0.228484 5 H s - 5 -0.201777 1 C pz 22 0.166268 4 H s - 24 -0.165093 5 H s 9 -0.151374 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.348337D-01 - MO Center= 1.5D-01, 1.4D+00, 5.9D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.386021 2 F pz 14 0.320089 2 F pz - 32 0.271023 6 Cl py 36 0.237931 6 Cl py - 16 0.228301 2 F px 8 -0.223769 1 C py - 12 0.189285 2 F px 17 0.158245 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.333462D-01 - MO Center= 1.3D-01, 2.7D+00, 8.5D-01, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.528690 2 F px 12 0.436159 2 F px - 18 -0.328690 2 F pz 14 -0.271232 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.248439D-01 - MO Center= 1.5D-01, 1.9D+00, 7.0D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.409112 2 F py 13 0.338363 2 F py - 18 -0.288753 2 F pz 14 -0.239253 2 F pz - 16 -0.233488 2 F px 32 0.201726 6 Cl py - 36 0.201468 6 Cl py 12 -0.193364 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.820942D-01 - MO Center= 3.2D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.526362 6 Cl pz 33 0.514280 6 Cl pz - 29 -0.244440 6 Cl pz 35 0.221526 6 Cl px - 31 0.215921 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.817241D-01 - MO Center= 3.2D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.525531 6 Cl px 31 0.514235 6 Cl px - 27 -0.244314 6 Cl px 37 -0.219875 6 Cl pz - 33 -0.215242 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.523411D-01 - MO Center= 2.5D-01, 2.6D-01, 4.7D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.465508 6 Cl py 32 0.419986 6 Cl py - 17 -0.376307 2 F py 13 -0.300276 2 F py - 28 -0.201167 6 Cl py 18 -0.162003 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.423032D-01 - MO Center= -5.4D-02, 9.5D-01, 8.1D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.714660 1 C py 4 0.441113 1 C py - 36 0.277946 6 Cl py 17 0.244936 2 F py - 32 0.180888 6 Cl py 18 0.169800 2 F pz - 15 -0.168802 2 F s 13 0.162990 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.956649D-01 - MO Center= -2.8D-01, 8.2D-01, -3.8D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.127767 1 C s 22 -1.268393 4 H s - 24 -1.254049 5 H s 20 -0.572219 3 H s - 9 -0.361122 1 C pz 7 -0.184305 1 C px - 1 -0.159718 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.468073D-01 - MO Center= -3.6D-01, 8.1D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.513593 4 H s 24 -1.512720 5 H s - 7 -1.213479 1 C px 9 0.719761 1 C pz - 3 -0.263935 1 C px 8 -0.171386 1 C py - 5 0.155856 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.844840D-01 - MO Center= 3.6D-01, 1.0D+00, 8.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.203517 3 H s 9 -1.318516 1 C pz - 7 -0.748086 1 C px 6 -0.676871 1 C s - 24 -0.646994 5 H s 22 -0.608240 4 H s - 8 -0.249268 1 C py 5 -0.218514 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.404841D-01 - MO Center= 3.7D-01, -1.7D+00, 2.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742002 6 Cl s 34 -1.610672 6 Cl s - 26 -0.413920 6 Cl s 32 -0.337737 6 Cl py - 36 0.303846 6 Cl py 6 -0.214293 1 C s - 4 -0.159646 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.381299D-01 - MO Center= 1.7D-01, -9.6D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.070528 6 Cl pz 37 -0.957673 6 Cl pz - 9 -0.722178 1 C pz 5 0.312473 1 C pz - 29 -0.312944 6 Cl pz 21 -0.285043 4 H s - 19 0.230266 3 H s 22 -0.182788 4 H s - 20 0.174448 3 H s 31 -0.163214 6 Cl px - - Vector 25 Occ=0.000000D+00 E= 8.395225D-01 - MO Center= 2.8D-01, -9.4D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.053869 6 Cl px 35 -0.944325 6 Cl px - 7 -0.677534 1 C px 3 0.306456 1 C px - 27 -0.307949 6 Cl px 23 -0.299410 5 H s - 32 0.207520 6 Cl py 24 -0.192570 5 H s - 36 -0.186496 6 Cl py 19 0.183146 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.253056D-01 - MO Center= 2.0D-01, -9.5D-01, 8.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.182611 6 Cl py 32 1.128985 6 Cl py - 34 -0.490461 6 Cl s 30 0.448049 6 Cl s - 8 -0.323858 1 C py 28 -0.319792 6 Cl py - 21 0.304030 4 H s 23 0.294451 5 H s - 9 0.225951 1 C pz 19 0.179242 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.537216D-01 - MO Center= 1.2D-01, 3.8D-01, 1.3D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.260619 1 C px 3 -0.665473 1 C px - 35 -0.633010 6 Cl px 31 0.575812 6 Cl px - 23 0.452170 5 H s 9 -0.431905 1 C pz - 21 -0.368568 4 H s 5 0.233320 1 C pz - 37 0.232969 6 Cl pz 33 -0.211971 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.597185D-01 - MO Center= -1.1D-01, 2.7D-01, -6.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.354607 1 C pz 5 -0.683390 1 C pz - 37 -0.627930 6 Cl pz 33 0.571259 6 Cl pz - 7 0.504507 1 C px 19 -0.420770 3 H s - 21 0.287871 4 H s 3 -0.276394 1 C px - 20 -0.258471 3 H s 35 -0.233726 6 Cl px - - - center of mass - -------------- - x = 0.34136127 y = 0.34518858 z = 0.62420585 - - moments of inertia (a.u.) - ------------------ - 874.146565482803 48.610909859058 -0.816819775915 - 48.610909859058 48.026106711839 -113.061482865051 - -0.816819775915 -113.061482865051 851.657552853397 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.41 1.13 1.40 - 2 F 9 9.67 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.67 0.47 0.20 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.834420 0.000000 11.039875 - 1 0 1 0 -0.024167 0.000000 13.248081 - 1 0 0 1 -1.466506 0.000000 20.433059 - - 2 2 0 0 -19.859254 0.000000 13.119810 - 2 1 1 0 0.735228 0.000000 -20.007807 - 2 1 0 1 -0.443170 0.000000 7.470083 - 2 0 2 0 -44.726937 0.000000 410.543004 - 2 0 1 1 -4.851961 0.000000 60.264671 - 2 0 0 2 -21.369211 0.000000 32.674198 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.180591 1.728660 -0.015473 -0.006129 -0.014990 -0.021417 - 2 F 0.254850 5.191764 1.651367 0.013025 0.011247 0.025502 - 3 H 0.756415 2.058044 1.681936 -0.008407 0.019971 -0.009714 - 4 H 0.789223 1.739700 -1.805124 0.000669 -0.009885 -0.008242 - 5 H -2.171238 1.316565 -0.092981 0.000448 -0.012773 0.011068 - 6 Cl 0.615022 -2.880239 0.345868 0.000394 0.006430 0.002803 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 5 energy= -595.647386 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14703546 1.49068718 -0.01646174 2.000 - 2 0.49433336 5.22022579 2.07910426 1.720 - 3 0.72047283 2.21742057 1.66014903 1.300 - 4 0.78978951 1.73692144 -1.80631118 1.300 - 5 -2.17226958 1.31588148 -0.09323708 1.300 - 6 0.59273068 -2.71398098 0.32679357 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 161 ) 161 - 2 ( 26, 437 ) 437 - 3 ( 6, 60 ) 60 - 4 ( 11, 163 ) 163 - 5 ( 16, 152 ) 152 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 107 - molecular surface = 89.668 angstrom**2 - molecular volume = 55.159 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 252.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 252.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.914D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6391499559 4.99D-02 1.38D-02 247.3 - 2 -595.6393880090 1.48D-03 8.29D-04 247.4 - 3 -595.6393888125 2.30D-04 1.57D-04 247.5 - 4 -595.6393898866 4.47D-05 2.85D-05 247.6 - 5 -595.6393897409 6.54D-06 4.12D-06 247.7 - 6 -595.6393897641 1.22D-06 6.48D-07 247.7 - 7 -595.6393897936 2.41D-07 9.11D-08 247.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6393897936 - (electrostatic) solvation energy = 595.6393897936 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.639389793644 - One-electron energy = -1003.200943157248 - Two-electron energy = 319.603239874796 - Nuclear repulsion energy = 81.497952558163 - COSMO energy = 6.460360930646 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0322 - 2 -25.8566 - 3 -11.2408 - 4 -10.4220 - 5 -7.8853 - 6 -7.8836 - 7 -7.8836 - 8 -1.2799 - 9 -1.0191 - 10 -0.9186 - 11 -0.6165 - 12 -0.6082 - 13 -0.4377 - 14 -0.4067 - 15 -0.4050 - 16 -0.3837 - 17 -0.3777 - 18 -0.3400 - 19 0.1340 - 20 0.2989 - 21 0.3461 - 22 0.4213 - 23 0.7363 - 24 0.8196 - 25 0.8235 - 26 0.9069 - 27 0.9576 - 28 0.9714 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279939D+00 - MO Center= 2.6D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818394 2 F s 10 -0.251696 2 F s - 11 0.230588 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.019093D+00 - MO Center= 2.1D-01, -8.6D-01, 1.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496202 6 Cl s 34 0.446749 6 Cl s - 26 -0.402895 6 Cl s 6 0.297093 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.185739D-01 - MO Center= -6.2D-03, 3.0D-01, 7.3D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.554152 1 C s 34 -0.320940 6 Cl s - 30 -0.278048 6 Cl s 26 0.237556 6 Cl s - 2 0.201261 1 C s 1 -0.186488 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.165139D-01 - MO Center= 3.1D-02, 1.0D+00, 2.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.340183 1 C pz 9 0.274167 1 C pz - 19 0.242416 3 H s 3 0.190798 1 C px - 7 0.154683 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.081564D-01 - MO Center= -1.9D-01, 7.7D-01, -2.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.342466 1 C px 7 0.257916 1 C px - 21 0.229628 4 H s 23 -0.226683 5 H s - 5 -0.202743 1 C pz 22 0.170125 4 H s - 24 -0.168702 5 H s 9 -0.153465 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.376913D-01 - MO Center= 2.3D-01, -4.4D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.456889 6 Cl py 36 0.417034 6 Cl py - 28 -0.217355 6 Cl py 8 -0.201379 1 C py - 17 0.172980 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.066628D-01 - MO Center= 3.1D-01, -1.3D+00, 2.1D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500645 6 Cl pz 37 0.488515 6 Cl pz - 31 0.260326 6 Cl px 35 0.253875 6 Cl px - 29 -0.235612 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.049676D-01 - MO Center= 3.1D-01, -1.4D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.503423 6 Cl px 35 0.491877 6 Cl px - 33 -0.263745 6 Cl pz 37 -0.257804 6 Cl pz - 27 -0.236802 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.837387D-01 - MO Center= 2.6D-01, 2.7D+00, 1.1D+00, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.546517 2 F px 12 0.439659 2 F px - 18 -0.314940 2 F pz 14 -0.253397 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.777071D-01 - MO Center= 2.6D-01, 2.6D+00, 1.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.478445 2 F pz 14 0.383692 2 F pz - 16 0.309693 2 F px 12 0.249697 2 F px - 17 -0.221843 2 F py 20 0.221721 3 H s - 13 -0.186577 2 F py 6 -0.171355 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.400338D-01 - MO Center= 2.6D-01, 1.8D+00, 8.6D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.510709 2 F py 13 0.408438 2 F py - 36 -0.282106 6 Cl py 32 -0.239671 6 Cl py - 18 0.215761 2 F pz 6 0.214565 1 C s - 14 0.170090 2 F pz 9 0.163187 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.340185D-01 - MO Center= 1.1D-04, 4.5D-01, 5.2D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.770963 1 C py 36 0.451494 6 Cl py - 4 0.422500 1 C py 6 -0.299390 1 C s - 32 0.248687 6 Cl py 34 0.181261 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.988572D-01 - MO Center= -3.4D-01, 8.1D-01, -4.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.067725 1 C s 24 -1.321084 5 H s - 22 -1.306148 4 H s 9 -0.488005 1 C pz - 20 -0.392334 3 H s 7 -0.304099 1 C px - 1 -0.152634 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.461134D-01 - MO Center= -3.5D-01, 8.0D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.525860 4 H s 24 -1.510374 5 H s - 7 -1.232837 1 C px 9 0.722676 1 C pz - 3 -0.257486 1 C px 8 -0.175636 1 C py - 5 0.151191 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.213275D-01 - MO Center= 3.8D-01, 1.1D+00, 8.8D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.235015 3 H s 9 -1.236146 1 C pz - 6 -0.861696 1 C s 7 -0.664364 1 C px - 24 -0.485990 5 H s 22 -0.471577 4 H s - 8 -0.403926 1 C py 15 -0.288844 2 F s - 17 0.259423 2 F py 5 -0.206226 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.362723D-01 - MO Center= 3.7D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.720865 6 Cl s 34 -1.629661 6 Cl s - 32 -0.427901 6 Cl py 26 -0.400774 6 Cl s - 36 0.344065 6 Cl py 6 -0.167041 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.196358D-01 - MO Center= 2.3D-01, -1.0D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.017100 6 Cl pz 37 -0.907402 6 Cl pz - 9 -0.501370 1 C pz 31 0.403409 6 Cl px - 35 -0.357684 6 Cl px 29 -0.296635 6 Cl pz - 19 0.277626 3 H s 5 0.267393 1 C pz - 7 -0.197998 1 C px 32 0.178831 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.234591D-01 - MO Center= 2.6D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.013289 6 Cl px 35 -0.908458 6 Cl px - 7 -0.485629 1 C px 33 -0.427981 6 Cl pz - 37 0.384636 6 Cl pz 27 -0.295183 6 Cl px - 3 0.253676 1 C px 23 -0.253627 5 H s - 21 0.228085 4 H s 9 0.204280 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.068882D-01 - MO Center= 1.5D-01, -7.0D-01, 6.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.311300 6 Cl py 32 -1.058432 6 Cl py - 34 0.862620 6 Cl s 8 0.692577 1 C py - 30 -0.680073 6 Cl s 28 0.293843 6 Cl py - 21 -0.292195 4 H s 23 -0.283586 5 H s - 9 -0.255352 1 C pz 35 -0.222682 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.576156D-01 - MO Center= 9.9D-02, 3.5D-01, 1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.266851 1 C px 3 -0.653585 1 C px - 35 -0.608540 6 Cl px 9 -0.602511 1 C pz - 31 0.495815 6 Cl px 23 0.455733 5 H s - 21 -0.411455 4 H s 5 0.310467 1 C pz - 37 0.294774 6 Cl pz 33 -0.241108 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.713961D-01 - MO Center= -8.1D-02, 2.0D-01, -9.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.316620 1 C pz 5 -0.690293 1 C pz - 37 -0.629156 6 Cl pz 7 0.611018 1 C px - 33 0.510229 6 Cl pz 19 -0.433445 3 H s - 3 -0.345724 1 C px 35 -0.317170 6 Cl px - 21 0.270816 4 H s 31 0.260060 6 Cl px - - - center of mass - -------------- - x = 0.40131540 y = 0.39818183 z = 0.73181484 - - moments of inertia (a.u.) - ------------------ - 855.747146834446 20.769879248922 -6.038545708812 - 20.769879248922 66.971958305503 -155.209222318230 - -6.038545708812 -155.209222318230 812.742819644887 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.43 0.21 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.67 2.00 1.96 5.91 1.07 2.94 0.95 2.84 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.919685 0.000000 12.981202 - 1 0 1 0 -1.360550 0.000000 15.058702 - 1 0 0 1 -1.923865 0.000000 23.929259 - - 2 2 0 0 -19.826225 0.000000 14.163214 - 2 1 1 0 -0.895710 0.000000 -5.326590 - 2 1 0 1 -0.993687 0.000000 12.529391 - 2 0 2 0 -45.747563 0.000000 393.471877 - 2 0 1 1 -7.982171 0.000000 82.876950 - 2 0 0 2 -22.923558 0.000000 46.748743 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.147035 1.490687 -0.016462 -0.002782 0.017266 -0.000605 - 2 F 0.494333 5.220226 2.079104 0.002092 0.000135 0.003854 - 3 H 0.720473 2.217421 1.660149 0.000784 -0.001733 0.000155 - 4 H 0.789790 1.736921 -1.806311 0.002106 -0.002088 -0.005251 - 5 H -2.172270 1.315881 -0.093237 -0.004700 -0.004142 -0.001362 - 6 Cl 0.592731 -2.713981 0.326794 0.002499 -0.009439 0.003209 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 6 energy= -595.639390 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12879317 1.35534084 -0.01694629 2.000 - 2 0.82158521 5.13187695 2.60883396 1.720 - 3 0.69236138 2.32340670 1.63308407 1.300 - 4 0.77650425 1.72620798 -1.80628383 1.300 - 5 -2.16947473 1.31349797 -0.09759405 1.300 - 6 0.57834038 -2.54758228 0.33231380 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 165 ) 165 - 2 ( 28, 450 ) 450 - 3 ( 5, 32 ) 32 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 468 ) 468 - number of -cosmo- surface points = 110 - molecular surface = 89.762 angstrom**2 - molecular volume = 55.234 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 253.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 253.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.902D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6456133270 4.87D-02 1.31D-02 248.4 - 2 -595.6458506616 1.92D-03 1.17D-03 248.5 - 3 -595.6458528447 3.66D-04 2.87D-04 248.6 - 4 -595.6458532949 7.65D-05 6.00D-05 248.6 - 5 -595.6458534957 1.55D-05 1.19D-05 248.7 - 6 -595.6458535559 1.02D-06 5.65D-07 248.8 - 7 -595.6458535826 4.28D-07 1.81D-07 248.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6458535826 - (electrostatic) solvation energy = 595.6458535826 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645853582619 - One-electron energy = -1005.273321620409 - Two-electron energy = 320.566217958057 - Nuclear repulsion energy = 82.588416590557 - COSMO energy = 6.472833489176 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0562 - 2 -25.8369 - 3 -11.2206 - 4 -10.4470 - 5 -7.9106 - 6 -7.9081 - 7 -7.9081 - 8 -1.2644 - 9 -1.0478 - 10 -0.9069 - 11 -0.5965 - 12 -0.5948 - 13 -0.4587 - 14 -0.4229 - 15 -0.4203 - 16 -0.3693 - 17 -0.3667 - 18 -0.3347 - 19 0.1491 - 20 0.3053 - 21 0.3476 - 22 0.4638 - 23 0.7334 - 24 0.8129 - 25 0.8166 - 26 0.8837 - 27 0.9628 - 28 0.9828 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.264371D+00 - MO Center= 4.3D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819240 2 F s 10 -0.251914 2 F s - 11 0.229988 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.047820D+00 - MO Center= 2.1D-01, -8.7D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.512191 6 Cl s 34 0.441420 6 Cl s - 26 -0.412030 6 Cl s 6 0.285828 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.069003D-01 - MO Center= -2.2D-02, 3.4D-01, -1.3D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.584612 1 C s 34 -0.311050 6 Cl s - 30 -0.263894 6 Cl s 26 0.223085 6 Cl s - 2 0.193288 1 C s 1 -0.189016 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.964835D-01 - MO Center= -1.2D-01, 6.9D-01, -2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.298505 1 C px 5 -0.246455 1 C pz - 21 0.239398 4 H s 7 0.230980 1 C px - 23 -0.198950 5 H s 9 -0.197495 1 C pz - 22 0.183682 4 H s 24 -0.155267 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.948108D-01 - MO Center= 3.0D-03, 9.3D-01, 3.0D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.288552 1 C pz 9 0.252356 1 C pz - 3 0.230599 1 C px 19 0.228776 3 H s - 7 0.195171 1 C px 23 -0.153283 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.586955D-01 - MO Center= 2.2D-01, -6.7D-01, 1.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.480122 6 Cl py 36 0.412187 6 Cl py - 28 -0.227632 6 Cl py 8 -0.207180 1 C py - 4 -0.177896 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.228575D-01 - MO Center= 3.1D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.506260 6 Cl pz 37 0.476915 6 Cl pz - 31 0.267084 6 Cl px 35 0.251465 6 Cl px - 29 -0.236394 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.202706D-01 - MO Center= 2.8D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.509139 6 Cl px 35 0.480703 6 Cl px - 33 -0.270544 6 Cl pz 37 -0.255466 6 Cl pz - 27 -0.237575 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.693017D-01 - MO Center= 4.3D-01, 2.7D+00, 1.4D+00, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.577365 2 F px 12 0.460953 2 F px - 18 -0.272181 2 F pz 14 -0.217945 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.667455D-01 - MO Center= 4.3D-01, 2.7D+00, 1.4D+00, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.518242 2 F pz 14 0.410327 2 F pz - 16 0.270112 2 F px 17 -0.243113 2 F py - 12 0.214759 2 F px 13 -0.202778 2 F py - 20 0.162233 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.347375D-01 - MO Center= 3.8D-01, 2.1D+00, 1.1D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.513448 2 F py 13 0.415367 2 F py - 6 0.296288 1 C s 18 0.235255 2 F pz - 9 0.227936 1 C pz 20 -0.206174 3 H s - 14 0.189026 2 F pz 36 -0.177257 6 Cl py - 5 0.152318 1 C pz 32 -0.150436 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.491315D-01 - MO Center= 3.8D-02, 1.5D-01, 4.6D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.831057 1 C py 36 0.606918 6 Cl py - 6 -0.515004 1 C s 4 0.385459 1 C py - 34 0.306375 6 Cl s 32 0.284788 6 Cl py - 30 0.155244 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.053458D-01 - MO Center= -3.6D-01, 8.0D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.002134 1 C s 24 -1.356244 5 H s - 22 -1.329590 4 H s 9 -0.578156 1 C pz - 7 -0.380722 1 C px 20 -0.270425 3 H s - 8 0.204437 1 C py 30 0.152281 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.476499D-01 - MO Center= -3.4D-01, 8.0D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.523581 4 H s 24 -1.490137 5 H s - 7 -1.233802 1 C px 9 0.728393 1 C pz - 3 -0.250909 1 C px 8 -0.177484 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.638433D-01 - MO Center= 3.8D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.229912 3 H s 9 -1.155202 1 C pz - 6 -0.968050 1 C s 7 -0.594209 1 C px - 8 -0.540218 1 C py 15 -0.381141 2 F s - 24 -0.354047 5 H s 22 -0.351951 4 H s - 17 0.337309 2 F py 5 -0.199844 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.333648D-01 - MO Center= 3.7D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.704661 6 Cl s 34 -1.662415 6 Cl s - 32 -0.481281 6 Cl py 26 -0.389157 6 Cl s - 36 0.342400 6 Cl py 8 -0.178479 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.128970D-01 - MO Center= 2.7D-01, -1.0D+00, 1.9D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.030227 6 Cl pz 37 -0.933701 6 Cl pz - 31 0.448481 6 Cl px 35 -0.401917 6 Cl px - 9 -0.313700 1 C pz 29 -0.298798 6 Cl pz - 19 0.249708 3 H s 36 -0.237383 6 Cl py - 32 0.220660 6 Cl py 5 0.216807 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.165536D-01 - MO Center= 2.7D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.028844 6 Cl px 35 -0.935510 6 Cl px - 33 -0.479866 6 Cl pz 37 0.437208 6 Cl pz - 7 -0.339172 1 C px 27 -0.298142 6 Cl px - 23 -0.219499 5 H s 21 0.206875 4 H s - 3 0.202937 1 C px 9 0.166198 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.837078D-01 - MO Center= 1.5D-01, -6.8D-01, 7.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.427584 6 Cl py 34 1.137555 6 Cl s - 32 -1.015495 6 Cl py 8 0.899611 1 C py - 30 -0.810108 6 Cl s 4 -0.303250 1 C py - 35 -0.292937 6 Cl px 28 0.280239 6 Cl py - 6 -0.240423 1 C s 21 -0.230560 4 H s - - Vector 27 Occ=0.000000D+00 E= 9.627833D-01 - MO Center= 7.6D-02, 4.0D-01, 1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.260817 1 C px 9 -0.692595 1 C pz - 3 -0.654773 1 C px 35 -0.565790 6 Cl px - 23 0.466553 5 H s 21 -0.449191 4 H s - 31 0.405560 6 Cl px 5 0.358027 1 C pz - 37 0.316865 6 Cl pz 33 -0.228489 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.827620D-01 - MO Center= -9.2D-02, 2.9D-01, -1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.296526 1 C pz 5 -0.707789 1 C pz - 7 0.686969 1 C px 37 -0.583888 6 Cl pz - 19 -0.415675 3 H s 33 0.415083 6 Cl pz - 3 -0.398917 1 C px 35 -0.322987 6 Cl px - 21 0.300465 4 H s 23 0.279667 5 H s - - - center of mass - -------------- - x = 0.48674793 y = 0.43600930 z = 0.87994487 - - moments of inertia (a.u.) - ------------------ - 832.143638205838 -11.944269274118 -17.857494115534 - -11.944269274118 99.942457345049 -198.557659287979 - -17.857494115534 -198.557659287979 760.617233598902 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.60 1.99 0.39 1.46 1.22 1.54 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.41 0.22 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.49 2.00 1.96 5.91 1.09 2.95 0.92 2.66 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.091244 0.000000 15.752685 - 1 0 1 0 -2.107643 0.000000 16.373151 - 1 0 0 1 -2.371050 0.000000 28.756369 - - 2 2 0 0 -20.152714 0.000000 17.649609 - 2 1 1 0 -2.654771 0.000000 11.951275 - 2 1 0 1 -1.970101 0.000000 22.510573 - 2 0 2 0 -44.348532 0.000000 368.483415 - 2 0 1 1 -10.589563 0.000000 106.512088 - 2 0 0 2 -25.191997 0.000000 69.072356 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.128793 1.355341 -0.016946 -0.002243 0.016127 -0.001824 - 2 F 0.821585 5.131877 2.608834 -0.000876 0.002421 -0.001794 - 3 H 0.692361 2.323407 1.633084 0.004090 -0.006528 0.004657 - 4 H 0.776504 1.726208 -1.806284 0.002865 0.001553 -0.003389 - 5 H -2.169475 1.313498 -0.097594 -0.005711 -0.000756 0.000882 - 6 Cl 0.578340 -2.547582 0.332314 0.001875 -0.012817 0.001467 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 7 energy= -595.645854 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12107379 1.30042755 -0.01789056 2.000 - 2 1.25030710 4.89631185 3.26826277 1.720 - 3 0.68089771 2.34396238 1.61855955 1.300 - 4 0.76645324 1.72140739 -1.80448835 1.300 - 5 -2.15744871 1.31234640 -0.11361915 1.300 - 6 0.58760372 -2.41782267 0.36098064 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 176 ) 176 - 2 ( 29, 474 ) 474 - 3 ( 2, 7 ) 7 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 107 - molecular surface = 90.744 angstrom**2 - molecular volume = 55.954 angstrom**3 - G(cav/disp) = 1.314 kcal/mol ...... end of -cosmo- initialization ...... @@ -115841,291 +83247,292 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.873D+04 #integrals = 1.795D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6511024388 3.75D-02 1.35D-02 249.5 - 2 -595.6512289017 1.26D-03 6.60D-04 249.6 - 3 -595.6512305746 2.14D-04 1.59D-04 249.6 - 4 -595.6512308284 3.88D-05 2.98D-05 249.7 - 5 -595.6512305241 8.50D-06 4.74D-06 249.8 - 6 -595.6512307295 2.05D-06 1.17D-06 249.9 - 7 -595.6512307594 3.33D-07 1.51D-07 249.9 + 1 -595.3661411834 2.93D-01 9.09D-02 254.4 + 2 -595.3694981370 1.49D-02 5.93D-03 254.5 + 3 -595.3695262637 1.08D-03 5.26D-04 254.6 + 4 -595.3695264925 1.62D-04 8.14D-05 254.8 + 5 -595.3695264978 2.48D-05 1.23D-05 255.0 + 6 -595.3695264987 3.80D-06 1.85D-06 255.2 + 7 -595.3695265000 5.76D-07 2.78D-07 255.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6512307594 - (electrostatic) solvation energy = 595.6512307594 (******** kcal/mol) + sol phase energy = -595.3695265000 + (electrostatic) solvation energy = 595.3695265000 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.651230759353 - One-electron energy = -1006.223076000645 - Two-electron energy = 320.983305836426 - Nuclear repulsion energy = 83.116975435377 - COSMO energy = 6.471563969489 + Total SCF energy = -595.369526500020 + One-electron energy = -1058.712839478779 + Two-electron energy = 347.148534912523 + Nuclear repulsion energy = 109.171482382556 + COSMO energy = 7.023295683681 - Time for solution = 0.6s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -104.0686 - 2 -25.8265 - 3 -11.2129 - 4 -10.4606 - 5 -7.9243 - 6 -7.9213 - 7 -7.9212 - 8 -1.2529 - 9 -1.0686 - 10 -0.9032 - 11 -0.5945 - 12 -0.5888 - 13 -0.4748 - 14 -0.4303 - 15 -0.4277 - 16 -0.3602 - 17 -0.3595 - 18 -0.3326 - 19 0.1624 - 20 0.3090 - 21 0.3470 - 22 0.4848 - 23 0.7322 - 24 0.8105 - 25 0.8130 - 26 0.8706 - 27 0.9610 - 28 0.9855 + 1 -104.0505 + 2 -25.8156 + 3 -11.0751 + 4 -10.4581 + 5 -7.9230 + 6 -7.9165 + 7 -7.9163 + 8 -1.2805 + 9 -1.2231 + 10 -0.8659 + 11 -0.6927 + 12 -0.6547 + 13 -0.5139 + 14 -0.4157 + 15 -0.4066 + 16 -0.3597 + 17 -0.3572 + 18 -0.2826 + 19 0.3165 + 20 0.3505 + 21 0.3898 + 22 0.5303 + 23 0.7722 + 24 0.8158 + 25 0.8335 + 26 0.8393 + 27 0.9236 + 28 1.0715 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.252855D+00 - MO Center= 6.6D-01, 2.6D+00, 1.7D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.280510D+00 + MO Center= 3.0D-03, 1.7D+00, 6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.820701 2 F s 10 -0.252318 2 F s - 11 0.230233 2 F s + 15 0.701141 2 F s 10 -0.217124 2 F s + 6 0.200326 1 C s 11 0.197957 2 F s + 30 0.177653 6 Cl s - Vector 9 Occ=2.000000D+00 E=-1.068580D+00 - MO Center= 2.1D-01, -8.0D-01, 1.3D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.223110D+00 + MO Center= 3.9D-02, 3.8D-01, 2.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.513136 6 Cl s 34 0.426413 6 Cl s - 26 -0.410241 6 Cl s 6 0.296709 1 C s + 6 0.428460 1 C s 30 0.399967 6 Cl s + 15 -0.387097 2 F s 26 -0.317364 6 Cl s + 34 0.212540 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.031578D-01 - MO Center= -1.9D-02, 3.2D-01, -1.3D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.659435D-01 + MO Center= 1.6D-02, -9.4D-04, 7.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.594390 1 C s 34 -0.320169 6 Cl s - 30 -0.271345 6 Cl s 26 0.226854 6 Cl s - 1 -0.187668 1 C s 2 0.185883 1 C s + 6 0.557890 1 C s 34 -0.519637 6 Cl s + 30 -0.392482 6 Cl s 26 0.315596 6 Cl s + 1 -0.160081 1 C s 2 0.150825 1 C s - Vector 11 Occ=2.000000D+00 E=-5.944812D-01 - MO Center= -1.7D-01, 6.2D-01, -2.0D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.926631D-01 + MO Center= -2.1D-01, 3.5D-01, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.328209 1 C px 7 0.263085 1 C px - 21 0.217062 4 H s 23 -0.217685 5 H s - 5 -0.187949 1 C pz 24 -0.168986 5 H s - 22 0.167973 4 H s 9 -0.150919 1 C pz + 3 0.315297 1 C px 7 0.258981 1 C px + 23 -0.214021 5 H s 21 0.196005 4 H s + 5 -0.184739 1 C pz 31 0.183494 6 Cl px + 9 -0.156391 1 C pz - Vector 12 Occ=2.000000D+00 E=-5.888068D-01 - MO Center= 8.2D-02, 8.4D-01, 2.8D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-6.547355D-01 + MO Center= -8.9D-02, 5.2D-01, -1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.322025 1 C pz 9 0.288605 1 C pz - 19 0.227636 3 H s 3 0.170674 1 C px - 7 0.152222 1 C px + 5 0.257075 1 C pz 19 0.212281 3 H s + 4 0.205308 1 C py 9 0.204149 1 C pz + 33 0.196988 6 Cl pz 8 0.162423 1 C py + 15 -0.155469 2 F s - Vector 13 Occ=2.000000D+00 E=-4.747929D-01 - MO Center= 2.2D-01, -6.9D-01, 1.6D-01, r^2= 2.4D+00 + Vector 13 Occ=2.000000D+00 E=-5.138727D-01 + MO Center= 6.2D-02, -5.2D-02, 8.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.485019 6 Cl py 36 0.391536 6 Cl py - 28 -0.229099 6 Cl py 8 -0.221988 1 C py - 4 -0.206139 1 C py + 32 0.414384 6 Cl py 34 -0.268510 6 Cl s + 4 -0.235604 1 C py 36 0.229182 6 Cl py + 33 -0.205752 6 Cl pz 8 -0.192503 1 C py + 28 -0.191650 6 Cl py 31 -0.156899 6 Cl px + 9 0.154607 1 C pz - Vector 14 Occ=2.000000D+00 E=-4.303190D-01 - MO Center= 3.1D-01, -1.0D+00, 2.5D-01, r^2= 2.0D+00 + Vector 14 Occ=2.000000D+00 E=-4.157000D-01 + MO Center= 2.0D-01, 6.2D-02, 3.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.503355 6 Cl pz 37 0.465731 6 Cl pz - 31 0.269484 6 Cl px 35 0.249117 6 Cl px - 29 -0.233935 6 Cl pz + 33 0.422209 6 Cl pz 37 0.390983 6 Cl pz + 36 0.253943 6 Cl py 32 0.250449 6 Cl py + 17 0.210946 2 F py 29 -0.193932 6 Cl pz + 13 0.177700 2 F py 18 0.176905 2 F pz + 31 0.166839 6 Cl px 35 0.152269 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.276986D-01 - MO Center= 2.8D-01, -1.2D+00, 1.6D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.066499D-01 + MO Center= 2.0D-01, -4.5D-01, 2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.506356 6 Cl px 35 0.470048 6 Cl px - 33 -0.277038 6 Cl pz 37 -0.257191 6 Cl pz - 27 -0.235198 6 Cl px + 31 0.503951 6 Cl px 35 0.489085 6 Cl px + 33 -0.254062 6 Cl pz 37 -0.248659 6 Cl pz + 27 -0.231588 6 Cl px 3 -0.151583 1 C px - Vector 16 Occ=2.000000D+00 E=-3.601749D-01 - MO Center= 6.6D-01, 2.6D+00, 1.7D+00, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.597091D-01 + MO Center= 6.7D-04, 2.2D+00, 8.2D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.587310 2 F px 12 0.467730 2 F px - 18 -0.259200 2 F pz 14 -0.207015 2 F pz + 18 0.438327 2 F pz 14 0.345695 2 F pz + 16 -0.341333 2 F px 17 -0.313905 2 F py + 12 -0.269835 2 F px 13 -0.248826 2 F py - Vector 17 Occ=2.000000D+00 E=-3.594692D-01 - MO Center= 6.6D-01, 2.6D+00, 1.7D+00, r^2= 4.8D-01 + Vector 17 Occ=2.000000D+00 E=-3.571893D-01 + MO Center= 4.9D-03, 2.2D+00, 8.1D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.472684 2 F pz 14 0.373571 2 F pz - 17 -0.366269 2 F py 13 -0.295978 2 F py - 16 0.232083 2 F px 12 0.183694 2 F px + 16 0.525827 2 F px 12 0.419223 2 F px + 20 0.339424 3 H s 18 0.278693 2 F pz + 6 -0.224326 1 C s 14 0.215320 2 F pz + 17 -0.182918 2 F py 13 -0.157716 2 F py - Vector 18 Occ=2.000000D+00 E=-3.325736D-01 - MO Center= 5.7D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 + Vector 18 Occ=2.000000D+00 E=-2.826251D-01 + MO Center= 8.8D-03, 1.4D+00, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.459707 2 F py 13 0.375896 2 F py - 6 0.321643 1 C s 18 0.316017 2 F pz - 20 -0.273695 3 H s 14 0.258587 2 F pz - 9 0.239306 1 C pz + 17 0.430943 2 F py 6 0.369578 1 C s + 13 0.338551 2 F py 18 0.315107 2 F pz + 36 -0.258675 6 Cl py 14 0.247022 2 F pz + 4 0.223513 1 C py 9 0.224496 1 C pz + 32 -0.221009 6 Cl py 8 0.205423 1 C py - Vector 19 Occ=0.000000D+00 E= 1.624320D-01 - MO Center= 6.1D-02, 1.7D-02, 5.3D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 3.164965D-01 + MO Center= -1.0D-01, 7.4D-03, -2.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.869826 1 C py 36 0.713552 6 Cl py - 6 -0.686894 1 C s 34 0.410081 6 Cl s - 4 0.357620 1 C py 32 0.298438 6 Cl py - 30 0.153819 6 Cl s + 6 2.909172 1 C s 34 -1.257635 6 Cl s + 24 -1.061635 5 H s 22 -0.986481 4 H s + 36 -0.933738 6 Cl py 8 -0.908861 1 C py + 37 0.652215 6 Cl pz 35 0.458809 6 Cl px + 20 -0.201135 3 H s 4 -0.191609 1 C py - Vector 20 Occ=0.000000D+00 E= 3.090482D-01 - MO Center= -3.7D-01, 7.9D-01, -4.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.505133D-01 + MO Center= -7.6D-03, 3.1D-01, -5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.961558 1 C s 24 -1.371737 5 H s - 22 -1.350112 4 H s 9 -0.634859 1 C pz - 7 -0.414556 1 C px 8 0.252096 1 C py - 20 -0.195246 3 H s 30 0.168599 6 Cl s + 22 1.386076 4 H s 9 1.125123 1 C pz + 34 -0.953751 6 Cl s 36 -0.865812 6 Cl py + 8 -0.733073 1 C py 24 0.544371 5 H s + 37 0.417423 6 Cl pz 35 0.401030 6 Cl px + 7 0.335936 1 C px 6 -0.278817 1 C s - Vector 21 Occ=0.000000D+00 E= 3.470426D-01 - MO Center= -3.4D-01, 7.9D-01, -4.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.898427D-01 + MO Center= -7.4D-01, 3.2D-01, -5.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.515830 4 H s 24 -1.494995 5 H s - 7 -1.240579 1 C px 9 0.725513 1 C pz - 3 -0.247525 1 C px 8 -0.177761 1 C py + 24 2.476029 5 H s 7 1.725573 1 C px + 22 -1.721121 4 H s 9 -1.068848 1 C pz + 6 -0.546741 1 C s 20 0.225908 3 H s + 37 0.220471 6 Cl pz 3 0.217640 1 C px + 36 -0.192365 6 Cl py 34 -0.185638 6 Cl s - Vector 22 Occ=0.000000D+00 E= 4.848226D-01 - MO Center= 3.5D-01, 1.2D+00, 8.3D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 5.303382D-01 + MO Center= 1.3D-01, 6.6D-01, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.166396 3 H s 9 -1.111695 1 C pz - 6 -0.976533 1 C s 8 -0.568531 1 C py - 7 -0.565021 1 C px 15 -0.371471 2 F s - 17 0.308003 2 F py 24 -0.300944 5 H s - 22 -0.297267 4 H s 5 -0.203251 1 C pz + 20 3.223141 3 H s 6 -1.985149 1 C s + 9 -1.224876 1 C pz 8 -1.128848 1 C py + 7 -0.917267 1 C px 30 -0.593299 6 Cl s + 15 -0.555321 2 F s 24 -0.554986 5 H s + 34 0.544714 6 Cl s 17 0.309353 2 F py - Vector 23 Occ=0.000000D+00 E= 7.321502D-01 - MO Center= 3.8D-01, -1.6D+00, 2.3D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.722005D-01 + MO Center= 3.6D-01, -8.6D-01, 3.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.697571 6 Cl s 34 -1.696368 6 Cl s - 32 -0.502913 6 Cl py 26 -0.382214 6 Cl s - 36 0.322110 6 Cl py 8 -0.237842 1 C py - 28 0.151971 6 Cl py + 34 0.932992 6 Cl s 32 0.861549 6 Cl py + 30 -0.831305 6 Cl s 36 -0.771447 6 Cl py + 8 0.460347 1 C py 33 -0.383955 6 Cl pz + 31 -0.342568 6 Cl px 6 0.324858 1 C s + 37 0.326238 6 Cl pz 35 0.316210 6 Cl px - Vector 24 Occ=0.000000D+00 E= 8.105035D-01 - MO Center= 2.9D-01, -1.1D+00, 2.1D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.158114D-01 + MO Center= 1.2D-01, -7.3D-01, 1.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.041267 6 Cl pz 37 -0.955376 6 Cl pz - 31 0.452641 6 Cl px 35 -0.409076 6 Cl px - 29 -0.300824 6 Cl pz 36 -0.288087 6 Cl py - 32 0.260337 6 Cl py 9 -0.229867 1 C pz - 19 0.230881 3 H s 5 0.182184 1 C pz + 37 -1.065627 6 Cl pz 34 1.041809 6 Cl s + 33 0.895801 6 Cl pz 30 -0.737814 6 Cl s + 35 -0.633593 6 Cl px 31 0.514301 6 Cl px + 20 -0.414107 3 H s 32 0.412728 6 Cl py + 24 -0.353610 5 H s 22 -0.284624 4 H s - Vector 25 Occ=0.000000D+00 E= 8.129998D-01 - MO Center= 2.8D-01, -1.1D+00, 1.7D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.334585D-01 + MO Center= 3.6D-01, -6.7D-01, 3.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.041217 6 Cl px 35 -0.956803 6 Cl px - 33 -0.491567 6 Cl pz 37 0.452769 6 Cl pz - 27 -0.300694 6 Cl px 7 -0.270662 1 C px - 23 -0.203918 5 H s 21 0.191992 4 H s - 3 0.175902 1 C px 32 0.163558 6 Cl py + 35 -1.102189 6 Cl px 31 1.027470 6 Cl px + 37 0.709927 6 Cl pz 33 -0.620165 6 Cl pz + 24 -0.351715 5 H s 22 0.340650 4 H s + 27 -0.290824 6 Cl px 9 -0.191506 1 C pz + 29 0.173730 6 Cl pz 36 -0.166500 6 Cl py - Vector 26 Occ=0.000000D+00 E= 8.705843D-01 - MO Center= 1.8D-01, -7.1D-01, 1.0D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.393030D-01 + MO Center= -3.6D-01, 1.8D-01, -3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.497495 6 Cl py 34 1.286445 6 Cl s - 32 -1.000669 6 Cl py 8 0.982443 1 C py - 30 -0.864210 6 Cl s 35 -0.341699 6 Cl px - 6 -0.317510 1 C s 4 -0.311810 1 C py - 28 0.276719 6 Cl py 31 0.246118 6 Cl px + 34 1.643415 6 Cl s 30 -1.196864 6 Cl s + 20 -0.826664 3 H s 8 0.746798 1 C py + 7 0.645789 1 C px 36 0.622335 6 Cl py + 9 0.544840 1 C pz 24 -0.467204 5 H s + 22 -0.449705 4 H s 23 0.404598 5 H s - Vector 27 Occ=0.000000D+00 E= 9.610252D-01 - MO Center= 6.6D-02, 4.3D-01, 1.5D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.235848D-01 + MO Center= 3.4D-01, 5.4D-01, 2.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.266040 1 C px 9 -0.707222 1 C pz - 3 -0.659263 1 C px 35 -0.554585 6 Cl px - 23 0.476773 5 H s 21 -0.463086 4 H s - 5 0.367101 1 C pz 31 0.362595 6 Cl px - 37 0.314214 6 Cl pz 33 -0.206752 6 Cl pz + 20 1.984766 3 H s 34 -1.476174 6 Cl s + 36 -1.137778 6 Cl py 30 0.959502 6 Cl s + 7 0.735539 1 C px 6 -0.565925 1 C s + 15 -0.480476 2 F s 32 0.471958 6 Cl py + 4 -0.402606 1 C py 19 -0.397517 3 H s - Vector 28 Occ=0.000000D+00 E= 9.855131D-01 - MO Center= -1.0D-01, 3.5D-01, -1.5D-01, r^2= 2.5D+00 + Vector 28 Occ=0.000000D+00 E= 1.071474D+00 + MO Center= -1.2D-01, 6.5D-01, -5.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.313549 1 C pz 5 -0.722369 1 C pz - 7 0.713296 1 C px 37 -0.553947 6 Cl pz - 3 -0.410956 1 C px 19 -0.404040 3 H s - 33 0.354808 6 Cl pz 21 0.321814 4 H s - 23 0.308224 5 H s 35 -0.303575 6 Cl px + 9 -1.597958 1 C pz 7 1.565161 1 C px + 20 -0.976062 3 H s 34 0.926778 6 Cl s + 24 0.918051 5 H s 22 -0.893623 4 H s + 5 0.655556 1 C pz 36 0.650223 6 Cl py + 8 0.597155 1 C py 21 -0.541769 4 H s center of mass -------------- - x = 0.61070703 y = 0.42757255 z = 1.07548171 + x = 0.18180658 y = 0.76509942 z = 0.62280195 moments of inertia (a.u.) ------------------ - 811.457036389685 -46.805557297719 -39.727596798386 - -46.805557297719 155.597538328556 -242.038636825850 - -39.727596798386 -242.038636825850 699.797066114810 + 428.105623180083 41.824401805675 -8.822687430257 + 41.824401805675 64.838972764356 -55.974367516850 + -8.822687430257 -55.974367516850 396.946824843624 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.64 0.40 0.24 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.38 2.00 1.96 5.91 1.10 2.97 0.90 2.55 + 1 C 6 7.04 1.99 0.39 1.92 1.22 1.52 + 2 F 9 9.81 1.98 0.42 2.49 1.56 3.36 + 3 H 1 0.56 0.53 0.04 + 4 H 1 0.76 0.51 0.26 + 5 H 1 0.75 0.55 0.20 + 6 Cl 17 17.08 2.00 1.96 5.91 1.11 3.13 0.86 2.11 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -116134,19 +83541,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.413546 0.000000 19.805487 - 1 0 1 0 -2.383265 0.000000 16.144103 - 1 0 0 1 -2.964545 0.000000 35.144144 + 1 1 0 0 -0.298508 0.000000 5.307593 + 1 0 1 0 -2.728468 0.000000 26.734219 + 1 0 0 1 -1.609190 0.000000 19.368154 - 2 2 0 0 -20.876243 0.000000 25.732749 - 2 1 1 0 -4.478433 0.000000 30.084145 - 2 1 0 1 -3.658296 0.000000 40.360062 - 2 0 2 0 -41.998516 0.000000 335.470885 - 2 0 1 1 -13.081645 0.000000 129.583405 - 2 0 0 2 -28.581504 0.000000 104.239836 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.127520 0.000000 11.792496 + 2 1 1 0 0.583427 0.000000 -16.112848 + 2 1 0 1 -0.899751 0.000000 7.755030 + 2 0 2 0 -35.765611 0.000000 203.162481 + 2 0 1 1 -4.964155 0.000000 40.748627 + 2 0 0 2 -21.724536 0.000000 38.581091 NWChem Gradients Module ----------------------- @@ -116163,3191 +83567,75 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.121074 1.300428 -0.017891 -0.001198 0.004863 -0.001101 - 2 F 1.250307 4.896312 3.268263 -0.000536 0.006001 -0.000106 - 3 H 0.680898 2.343962 1.618560 0.002748 -0.005010 0.003220 - 4 H 0.766453 1.721407 -1.804488 0.002244 0.001865 -0.002162 - 5 H -2.157449 1.312346 -0.113619 -0.003259 0.000211 0.001062 - 6 Cl 0.587604 -2.417823 0.360981 0.000002 -0.007930 -0.000914 + 1 C -0.496578 1.050114 -0.701334 0.008941 0.038671 0.243482 + 2 F 0.000744 4.260980 1.589606 -0.006934 -0.093842 -0.067289 + 3 H 0.186332 2.022632 0.441166 -0.080281 -0.217193 -0.118056 + 4 H 0.544375 0.955592 -2.272937 0.009577 -0.033290 0.091099 + 5 H -2.117648 0.755047 -0.184970 0.210204 -0.024933 0.011205 + 6 Cl 0.568665 -1.273444 0.663908 -0.141506 0.330587 -0.160441 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 8 energy= -595.651231 - string: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12085206 1.30060056 -0.01777852 2.000 - 2 1.69143872 4.60973613 3.95514664 1.720 - 3 0.66934874 2.33603648 1.60186225 1.300 - 4 0.75321466 1.71600685 -1.80820939 1.300 - 5 -2.15301529 1.30937056 -0.12611168 1.300 - 6 0.64670242 -2.31158403 0.45123783 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 194 ) 194 - 2 ( 29, 493 ) 493 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 157 ) 157 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 104 - molecular surface = 92.567 angstrom**2 - molecular volume = 57.145 angstrom**3 - G(cav/disp) = 1.323 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 255.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 255.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.821D+04 #integrals = 1.772D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6524558887 3.04D-02 1.02D-02 250.5 - 2 -595.6525438806 7.43D-04 2.54D-04 250.6 - 3 -595.6525441304 7.97D-05 3.71D-05 250.7 - 4 -595.6525440170 1.14D-05 5.46D-06 250.8 - 5 -595.6525441776 2.60D-06 1.39D-06 250.8 - 6 -595.6525443099 1.79D-06 1.07D-06 250.9 - 7 -595.6525443003 1.16D-06 8.69D-07 251.0 - 8 -595.6525443041 4.86D-07 3.61D-07 251.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6525443041 - (electrostatic) solvation energy = 595.6525443041 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652544304143 - One-electron energy = -1005.426743749830 - Two-electron energy = 320.545179590740 - Nuclear repulsion energy = 82.763964204248 - COSMO energy = 6.465055650698 - - Time for solution = 0.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0756 - 2 -25.8141 - 3 -11.2180 - 4 -10.4683 - 5 -7.9320 - 6 -7.9288 - 7 -7.9287 - 8 -1.2390 - 9 -1.0822 - 10 -0.9075 - 11 -0.5996 - 12 -0.5957 - 13 -0.4848 - 14 -0.4337 - 15 -0.4323 - 16 -0.3491 - 17 -0.3490 - 18 -0.3298 - 19 0.1659 - 20 0.3089 - 21 0.3438 - 22 0.4658 - 23 0.7304 - 24 0.8090 - 25 0.8099 - 26 0.8644 - 27 0.9550 - 28 0.9785 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.239037D+00 - MO Center= 8.9D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.825755 2 F s 10 -0.253006 2 F s - 11 0.230086 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.082204D+00 - MO Center= 2.3D-01, -7.2D-01, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509247 6 Cl s 34 0.412301 6 Cl s - 26 -0.405491 6 Cl s 6 0.311563 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.075203D-01 - MO Center= -1.5D-03, 3.0D-01, 6.3D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.592064 1 C s 34 -0.331696 6 Cl s - 30 -0.283613 6 Cl s 26 0.235396 6 Cl s - 1 -0.185746 1 C s 2 0.182910 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.995776D-01 - MO Center= -1.5D-01, 6.0D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.323210 1 C px 7 0.262577 1 C px - 21 0.217349 4 H s 23 -0.212196 5 H s - 5 -0.196288 1 C pz 22 0.163284 4 H s - 9 -0.160625 1 C pz 24 -0.160139 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.956779D-01 - MO Center= 6.0D-02, 7.5D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.321345 1 C pz 9 0.286232 1 C pz - 19 0.230705 3 H s 3 0.181261 1 C px - 7 0.160434 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.847692D-01 - MO Center= 2.3D-01, -6.7D-01, 1.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481107 6 Cl py 36 0.372412 6 Cl py - 8 -0.235767 1 C py 28 -0.226725 6 Cl py - 4 -0.224483 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.336696D-01 - MO Center= 3.4D-01, -1.0D+00, 2.8D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500865 6 Cl pz 37 0.459522 6 Cl pz - 31 0.270278 6 Cl px 35 0.247887 6 Cl px - 29 -0.232125 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.322638D-01 - MO Center= 3.0D-01, -1.1D+00, 2.0D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.502719 6 Cl px 35 0.462300 6 Cl px - 33 -0.284465 6 Cl pz 37 -0.261592 6 Cl pz - 27 -0.232926 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.490872D-01 - MO Center= 8.9D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.579637 2 F px 12 0.460605 2 F px - 18 -0.279356 2 F pz 14 -0.222142 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.489732D-01 - MO Center= 8.9D-01, 2.4D+00, 2.1D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.481661 2 F py 13 0.383651 2 F py - 18 -0.374388 2 F pz 14 -0.296596 2 F pz - 16 -0.206401 2 F px 12 -0.163604 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.298303D-01 - MO Center= 8.1D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.404383 2 F pz 17 0.385775 2 F py - 14 0.330467 2 F pz 20 -0.317586 3 H s - 13 0.314728 2 F py 6 0.310486 1 C s - 9 0.215564 1 C pz 16 0.174098 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.659221D-01 - MO Center= 8.2D-02, -2.2D-02, 7.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.878815 1 C py 6 -0.786940 1 C s - 36 0.762009 6 Cl py 34 0.466719 6 Cl s - 4 0.343075 1 C py 32 0.303309 6 Cl py - 7 -0.166337 1 C px 35 -0.160857 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.089223D-01 - MO Center= -3.7D-01, 7.9D-01, -4.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.953551 1 C s 24 -1.375358 5 H s - 22 -1.356047 4 H s 9 -0.648953 1 C pz - 7 -0.422919 1 C px 8 0.260237 1 C py - 20 -0.181802 3 H s 30 0.176501 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.437737D-01 - MO Center= -3.4D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.514822 4 H s 24 -1.497234 5 H s - 7 -1.241899 1 C px 9 0.725049 1 C pz - 3 -0.245744 1 C px 8 -0.176394 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.658148D-01 - MO Center= 3.4D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.071948 3 H s 9 -1.095479 1 C pz - 6 -0.930501 1 C s 7 -0.556591 1 C px - 8 -0.540332 1 C py 22 -0.312208 4 H s - 24 -0.312033 5 H s 15 -0.276905 2 F s - 5 -0.211562 1 C pz 17 0.211838 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.304326D-01 - MO Center= 4.2D-01, -1.6D+00, 2.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.716185 6 Cl s 30 1.696580 6 Cl s - 32 -0.503915 6 Cl py 26 -0.379567 6 Cl s - 36 0.305229 6 Cl py 8 -0.260296 1 C py - 28 0.152507 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.089580D-01 - MO Center= 3.2D-01, -1.0D+00, 2.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.011245 6 Cl pz 37 -0.932152 6 Cl pz - 31 0.507634 6 Cl px 35 -0.461945 6 Cl px - 36 -0.326376 6 Cl py 32 0.306612 6 Cl py - 29 -0.291591 6 Cl pz 19 0.221201 3 H s - 9 -0.210672 1 C pz 5 0.159126 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.098733D-01 - MO Center= 3.0D-01, -1.0D+00, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.014687 6 Cl px 35 -0.936748 6 Cl px - 33 -0.554546 6 Cl pz 37 0.512638 6 Cl pz - 27 -0.292588 6 Cl px 7 -0.247843 1 C px - 23 -0.196861 5 H s 21 0.193533 4 H s - 3 0.165308 1 C px 29 0.159898 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 8.644445D-01 - MO Center= 2.2D-01, -7.1D-01, 1.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.518032 6 Cl py 34 1.341217 6 Cl s - 8 1.000157 1 C py 32 -0.993103 6 Cl py - 30 -0.877103 6 Cl s 35 -0.378765 6 Cl px - 6 -0.349421 1 C s 4 -0.306946 1 C py - 37 -0.281659 6 Cl pz 28 0.275350 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.550161D-01 - MO Center= 6.9D-02, 4.5D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.269093 1 C px 9 -0.712010 1 C pz - 3 -0.660117 1 C px 35 -0.558467 6 Cl px - 23 0.475778 5 H s 21 -0.466274 4 H s - 5 0.369417 1 C pz 31 0.351643 6 Cl px - 37 0.315217 6 Cl pz 33 -0.198757 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.784717D-01 - MO Center= -9.8D-02, 3.7D-01, -1.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.352747 1 C pz 7 0.728161 1 C px - 5 -0.720964 1 C pz 37 -0.543088 6 Cl pz - 19 -0.437738 3 H s 3 -0.399800 1 C px - 33 0.328209 6 Cl pz 21 0.313525 4 H s - 23 0.301116 5 H s 35 -0.288354 6 Cl px - - - center of mass - -------------- - x = 0.76188034 y = 0.40229682 z = 1.30991990 - - moments of inertia (a.u.) - ------------------ - 801.727658470581 -72.862362808671 -68.456160843050 - -72.862362808671 226.638666293864 -273.750909445239 - -68.456160843050 -273.750909445239 644.693821116518 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.843663 0.000000 24.761325 - 1 0 1 0 -2.466911 0.000000 15.355714 - 1 0 0 1 -3.701460 0.000000 42.828233 - - 2 2 0 0 -21.964942 0.000000 38.596959 - 2 1 1 0 -6.131681 0.000000 43.854325 - 2 1 0 1 -6.032496 0.000000 65.164522 - 2 0 2 0 -39.776420 0.000000 302.350726 - 2 0 1 1 -15.411592 0.000000 146.692626 - 2 0 0 2 -33.070201 0.000000 150.103514 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.120852 1.300601 -0.017779 -0.000668 -0.000588 -0.001529 - 2 F 1.691439 4.609736 3.955147 0.002095 0.007577 0.006024 - 3 H 0.669349 2.336036 1.601862 0.000437 -0.003178 -0.000677 - 4 H 0.753215 1.716007 -1.808209 0.000861 0.000319 -0.001916 - 5 H -2.153015 1.309371 -0.126112 -0.002070 -0.000201 -0.000099 - 6 Cl 0.646702 -2.311584 0.451238 -0.000656 -0.003929 -0.001803 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 9 energy= -595.652544 - string: sum0,sum0_old= 2.6997128646317353E-002 2.3919654629119907E-002 1 F 5.0000000000000003E-002 3 - string: s=g - string: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24536585 2.29996473 0.02170617 2.000 - 2 -0.42494267 4.96094190 0.36739140 1.720 - 3 0.80624903 1.78853203 1.67734204 1.300 - 4 0.77215682 1.75176129 -1.68215596 1.300 - 5 -2.06955676 1.35316056 -0.01498854 1.300 - 6 0.58795446 -3.41155763 0.29722357 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 171 ) 171 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 136 ) 136 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.766 angstrom**2 - molecular volume = 55.403 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 256.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 256.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.683D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7573676834 4.49D-02 1.45D-02 251.7 - 2 -595.7575332361 1.65D-03 4.88D-04 251.8 - 3 -595.7575334880 1.68D-04 7.33D-05 251.9 - 4 -595.7575336061 2.78D-05 1.18D-05 251.9 - 5 -595.7575336630 4.33D-06 1.81D-06 252.0 - 6 -595.7575336099 7.57D-07 2.56D-07 252.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7575336099 - (electrostatic) solvation energy = 595.7575336099 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.757533609899 - One-electron energy = -1003.228443735074 - Two-electron energy = 319.045588350491 - Nuclear repulsion energy = 81.884258791062 - COSMO energy = 6.541062983621 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1088 - 3 -11.2222 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5371 - 9 -0.9469 - 10 -0.9233 - 11 -0.6628 - 12 -0.6532 - 13 -0.6212 - 14 -0.5025 - 15 -0.5017 - 16 -0.3625 - 17 -0.3624 - 18 -0.3589 - 19 0.3031 - 20 0.3420 - 21 0.3646 - 22 0.3878 - 23 0.7440 - 24 0.8688 - 25 0.8728 - 26 0.8828 - 27 0.9593 - 28 0.9628 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.468544D-01 - MO Center= 2.0D-01, -1.0D+00, 1.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.483495 6 Cl s 30 0.479075 6 Cl s - 26 -0.400916 6 Cl s 6 0.274962 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.232548D-01 - MO Center= -1.6D-02, 5.2D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.500880 1 C s 34 -0.293473 6 Cl s - 30 -0.278169 6 Cl s 15 -0.246883 2 F s - 26 0.235755 6 Cl s 2 0.183979 1 C s - 1 -0.173544 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.627581D-01 - MO Center= -1.7D-01, 1.9D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.332009 2 F pz 14 0.308748 2 F pz - 5 0.224049 1 C pz 16 0.222201 2 F px - 9 0.208388 1 C pz 12 0.205880 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.532160D-01 - MO Center= -2.1D-01, 2.0D+00, 6.0D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.366559 2 F px 12 0.340088 2 F px - 18 -0.224027 2 F pz 7 0.220475 1 C px - 3 0.212271 1 C px 14 -0.207788 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.212352D-01 - MO Center= -1.7D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.462050 2 F py 13 0.389568 2 F py - 4 -0.266373 1 C py 18 0.174158 2 F pz - 14 0.152584 2 F pz - - Vector 14 Occ=2.000000D+00 E=-5.024994D-01 - MO Center= -3.0D-01, 1.6D+00, 2.6D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.424165 2 F px 12 0.355205 2 F px - 3 -0.304561 1 C px 24 0.248128 5 H s - 23 0.225523 5 H s 7 -0.163694 1 C px - 22 -0.161448 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.017214D-01 - MO Center= 7.9D-03, 1.7D+00, 1.5D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.419076 2 F pz 14 0.351595 2 F pz - 5 -0.302944 1 C pz 19 -0.217043 3 H s - 20 -0.207492 3 H s 22 0.191293 4 H s - 9 -0.172070 1 C pz 21 0.172786 4 H s - - Vector 16 Occ=2.000000D+00 E=-3.625276D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580169 6 Cl pz 33 0.548982 6 Cl pz - 29 -0.262799 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623532D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.581175 6 Cl px 31 0.550296 6 Cl px - 27 -0.263388 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589188D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575281 6 Cl py 32 0.552470 6 Cl py - 28 -0.263578 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.030693D-01 - MO Center= -3.9D-02, 9.8D-01, 1.0D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.843017 1 C s 20 -1.173850 3 H s - 22 -0.945275 4 H s 24 -0.938643 5 H s - 8 -0.892982 1 C py 15 0.271366 2 F s - 4 -0.210391 1 C py 7 0.179357 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.420341D-01 - MO Center= -2.1D-01, 1.0D+00, -2.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.066390 1 C s 22 -1.017012 4 H s - 24 -0.909709 5 H s 9 -0.830437 1 C pz - 20 0.782779 3 H s 7 -0.477669 1 C px - 15 -0.399335 2 F s 8 0.339467 1 C py - 17 0.336906 2 F py 5 -0.184482 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.646067D-01 - MO Center= -3.7D-01, 8.4D-01, -3.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.505459 5 H s 22 1.412216 4 H s - 7 -1.191643 1 C px 9 0.639896 1 C pz - 3 -0.285552 1 C px 8 -0.161300 1 C py - 16 0.158508 2 F px 5 0.154652 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.877926D-01 - MO Center= 2.2D-01, 1.1D+00, 5.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.535366 3 H s 9 -0.945138 1 C pz - 6 -0.866788 1 C s 8 -0.634742 1 C py - 15 0.536006 2 F s 7 -0.447021 1 C px - 22 -0.417522 4 H s 17 -0.414606 2 F py - 24 -0.381844 5 H s 5 -0.206025 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.440085D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745115 6 Cl s 34 -1.609424 6 Cl s - 26 -0.416600 6 Cl s 6 -0.397269 1 C s - 4 -0.258715 1 C py 32 -0.197647 6 Cl py - 20 0.187284 3 H s 36 0.177786 6 Cl py - 8 0.150311 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.688256D-01 - MO Center= 2.6D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.835693 6 Cl pz 31 0.809845 6 Cl px - 37 0.772455 6 Cl pz 35 -0.748978 6 Cl px - 9 0.361034 1 C pz 7 -0.345825 1 C px - 21 0.247897 4 H s 29 0.242881 6 Cl pz - 27 -0.235338 6 Cl px 23 -0.160936 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.727911D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.856629 6 Cl px 33 0.805425 6 Cl pz - 35 -0.793521 6 Cl px 37 -0.747043 6 Cl pz - 9 -0.346079 1 C pz 7 -0.337282 1 C px - 27 -0.248802 6 Cl px 29 -0.233868 6 Cl pz - 23 -0.199498 5 H s 19 0.178466 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.827918D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.027243 6 Cl py 36 -0.924554 6 Cl py - 4 -0.505269 1 C py 8 0.380599 1 C py - 6 -0.340452 1 C s 28 -0.300066 6 Cl py - 33 0.228501 6 Cl pz 20 0.215765 3 H s - 37 -0.216510 6 Cl pz 19 0.167363 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.593333D-01 - MO Center= -1.6D-01, 1.0D+00, -1.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.194355 1 C pz 7 0.799263 1 C px - 5 -0.635821 1 C pz 19 -0.513409 3 H s - 3 -0.435493 1 C px 23 0.305839 5 H s - 37 -0.306350 6 Cl pz 33 0.304641 6 Cl pz - 21 0.238268 4 H s 31 0.194036 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.627541D-01 - MO Center= -5.7D-02, 9.6D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.101730 1 C px 9 -0.757104 1 C pz - 3 -0.613373 1 C px 21 -0.482054 4 H s - 23 0.442650 5 H s 5 0.420779 1 C pz - 35 -0.336168 6 Cl px 31 0.333069 6 Cl px - 37 0.235332 6 Cl pz 33 -0.233640 6 Cl pz - - - center of mass - -------------- - x = 0.13114047 y = 0.10846434 z = 0.25530869 - - moments of inertia (a.u.) - ------------------ - 952.239475300005 117.951939385770 -0.856245435217 - 117.951939385770 27.477338267021 2.109809507378 - -0.856245435217 2.109809507378 966.017369216365 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.497657 0.000000 4.207396 - 1 0 1 0 2.246471 0.000000 5.345240 - 1 0 0 1 -0.426686 0.000000 8.469758 - - 2 2 0 0 -20.576587 0.000000 13.392479 - 2 1 1 0 2.743123 0.000000 -56.464135 - 2 1 0 1 -0.069378 0.000000 1.618265 - 2 0 2 0 -40.161017 0.000000 459.194418 - 2 0 1 1 0.376495 0.000000 -0.501952 - 2 0 0 2 -20.259089 0.000000 8.362776 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245366 2.299965 0.021706 -0.007510 0.005581 -0.011702 - 2 F -0.424943 4.960942 0.367391 0.011224 -0.003180 0.018150 - 3 H 0.806249 1.788532 1.677342 -0.001926 0.015446 0.002835 - 4 H 0.772157 1.751761 -1.682156 0.002156 -0.012512 -0.006519 - 5 H -2.069557 1.353161 -0.014989 -0.003294 -0.012470 -0.003137 - 6 Cl 0.587954 -3.411558 0.297224 -0.000649 0.007135 0.000374 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 2 energy= -595.757534 + string: finished bead 2 energy= -595.369527 string: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.23944301 2.22065336 0.02039554 2.000 - 2 -0.13903578 4.99179749 0.88206502 1.720 - 3 0.80606286 1.78848220 1.67777508 1.300 - 4 0.75508600 1.75029197 -1.74595339 1.300 - 5 -2.11802272 1.34565428 -0.05214292 1.300 - 6 0.62113349 -3.15920102 0.35909282 2.050 + 1 -0.63236726 0.99192972 -1.23828410 2.000 + 2 0.40654155 4.67780001 2.62968573 1.720 + 3 -0.15620089 2.55981768 -0.08347314 1.300 + 4 0.80213574 0.95974129 -2.47515463 1.300 + 5 -2.21375113 0.72371235 -0.09783692 1.300 + 6 0.73355258 -1.78134286 1.15743958 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 18, 171 ) 171 - 2 ( 24, 371 ) 371 - 3 ( 10, 121 ) 121 - 4 ( 10, 149 ) 149 - 5 ( 14, 140 ) 140 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.926 angstrom**2 - molecular volume = 55.454 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 257.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 257.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7312851743 4.62D-02 1.09D-02 252.7 - 2 -595.7314553221 1.25D-03 4.90D-04 252.8 - 3 -595.7314555569 7.49D-05 3.10D-05 252.8 - 4 -595.7314555041 5.88D-06 2.01D-06 252.9 - 5 -595.7314556036 9.46D-07 3.37D-07 253.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7314556036 - (electrostatic) solvation energy = 595.7314556036 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.731455603625 - One-electron energy = -1004.089785592023 - Two-electron energy = 319.632456784815 - Nuclear repulsion energy = 82.142757339338 - COSMO energy = 6.583115864246 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9724 - 2 -26.0846 - 3 -11.2284 - 4 -10.3614 - 5 -7.8242 - 6 -7.8241 - 7 -7.8241 - 8 -1.4910 - 9 -0.9507 - 10 -0.9179 - 11 -0.6477 - 12 -0.6223 - 13 -0.5763 - 14 -0.5079 - 15 -0.4964 - 16 -0.3631 - 17 -0.3629 - 18 -0.3571 - 19 0.2768 - 20 0.3078 - 21 0.3585 - 22 0.3831 - 23 0.7425 - 24 0.8662 - 25 0.8734 - 26 0.8991 - 27 0.9630 - 28 0.9692 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.491005D+00 - MO Center= -7.6D-02, 2.5D+00, 4.4D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.782692 2 F s 10 -0.246672 2 F s - 11 0.235265 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.507328D-01 - MO Center= 2.1D-01, -9.3D-01, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.475149 6 Cl s 34 0.477322 6 Cl s - 26 -0.397298 6 Cl s 6 0.284870 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.179027D-01 - MO Center= 8.9D-03, 4.5D-01, 9.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.512197 1 C s 34 -0.304886 6 Cl s - 30 -0.283780 6 Cl s 26 0.241668 6 Cl s - 15 -0.215294 2 F s 2 0.185081 1 C s - 1 -0.175252 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.476559D-01 - MO Center= -9.4D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.253579 1 C pz 17 -0.244662 2 F py - 18 0.222014 2 F pz 13 -0.217236 2 F py - 9 0.207171 1 C pz 14 0.206424 2 F pz - 16 0.171515 2 F px 19 0.160445 3 H s - 12 0.157899 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.222779D-01 - MO Center= -1.3D-01, 1.9D+00, 1.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.342834 2 F px 12 0.314228 2 F px - 7 0.239388 1 C px 3 0.231199 1 C px - 18 -0.205925 2 F pz 14 -0.188760 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.762632D-01 - MO Center= -6.9D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.353698 2 F pz 17 0.340549 2 F py - 14 0.304595 2 F pz 13 0.283217 2 F py - 4 -0.226298 1 C py 8 -0.168204 1 C py - 16 0.156378 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.078848D-01 - MO Center= -1.7D-01, 1.8D+00, 8.6D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.395111 2 F px 12 0.334612 2 F px - 3 -0.249592 1 C px 18 -0.220059 2 F pz - 24 0.212547 5 H s 22 -0.209896 4 H s - 23 0.188245 5 H s 14 -0.186200 2 F pz - 21 -0.184866 4 H s - - Vector 15 Occ=2.000000D+00 E=-4.964240D-01 - MO Center= 9.4D-03, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.306464 2 F pz 17 0.292101 2 F py - 14 -0.261271 2 F pz 13 0.240568 2 F py - 5 0.239262 1 C pz 19 0.219460 3 H s - 16 -0.210769 2 F px 12 -0.178711 2 F px - 20 0.169927 3 H s 9 0.156876 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.631470D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.546981 6 Cl pz 33 0.517331 6 Cl pz - 29 -0.247677 6 Cl pz 35 0.186398 6 Cl px - 31 0.176387 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.628655D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.551288 6 Cl px 31 0.521690 6 Cl px - 27 -0.249716 6 Cl px 37 -0.183434 6 Cl pz - 33 -0.173491 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.570700D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572728 6 Cl py 32 0.547050 6 Cl py - 28 -0.261057 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.768242D-01 - MO Center= -6.8D-02, 1.4D+00, 1.6D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.884901 3 H s 8 0.829133 1 C py - 15 -0.440433 2 F s 17 0.388246 2 F py - 9 -0.370974 1 C pz 4 0.343123 1 C py - 7 -0.325973 1 C px 13 0.220309 2 F py - 6 -0.205642 1 C s 18 0.173366 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.078340D-01 - MO Center= -2.4D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.139484 1 C s 22 -1.271187 4 H s - 24 -1.219976 5 H s 20 -0.644843 3 H s - 8 -0.395474 1 C py 9 -0.319886 1 C pz - 1 -0.168114 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.584591D-01 - MO Center= -3.7D-01, 8.4D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.461088 5 H s 22 1.398598 4 H s - 7 -1.150345 1 C px 9 0.659117 1 C pz - 3 -0.281087 1 C px 8 -0.162870 1 C py - 5 0.161904 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.830989D-01 - MO Center= 2.7D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.833854 3 H s 9 -1.199987 1 C pz - 7 -0.651779 1 C px 6 -0.636146 1 C s - 22 -0.613878 4 H s 24 -0.614009 5 H s - 8 -0.402620 1 C py 15 0.333268 2 F s - 17 -0.290847 2 F py 5 -0.245096 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.424796D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.741775 6 Cl s 34 -1.598520 6 Cl s - 26 -0.417575 6 Cl s 6 -0.329523 1 C s - 4 -0.248314 1 C py 32 -0.219969 6 Cl py - 36 0.209825 6 Cl py 8 0.179011 1 C py - 20 0.170821 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.661983D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.898778 6 Cl px 35 -0.826853 6 Cl px - 33 -0.721823 6 Cl pz 37 0.664171 6 Cl pz - 7 -0.395638 1 C px 9 0.336496 1 C pz - 27 -0.261513 6 Cl px 21 0.247808 4 H s - 29 0.210022 6 Cl pz 23 -0.200958 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.734493D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.919351 6 Cl pz 37 -0.852658 6 Cl pz - 31 0.737567 6 Cl px 35 -0.683003 6 Cl px - 9 -0.468375 1 C pz 7 -0.347515 1 C px - 29 -0.266961 6 Cl pz 20 0.244040 3 H s - 27 -0.214234 6 Cl px 19 0.201757 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.990556D-01 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.083223 6 Cl py 36 -0.974336 6 Cl py - 4 -0.448864 1 C py 8 0.342356 1 C py - 28 -0.315893 6 Cl py 6 -0.262829 1 C s - 20 0.173972 3 H s 19 0.162799 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.629641D-01 - MO Center= -1.6D-01, 9.3D-01, -1.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.219317 1 C pz 7 0.844192 1 C px - 5 -0.635074 1 C pz 19 -0.469795 3 H s - 3 -0.462271 1 C px 37 -0.330581 6 Cl pz - 33 0.322700 6 Cl pz 23 0.319392 5 H s - 21 0.234792 4 H s 35 -0.217089 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.691825D-01 - MO Center= -5.0D-02, 8.6D-01, 1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.039594 1 C px 9 -0.760266 1 C pz - 3 -0.598320 1 C px 21 -0.482533 4 H s - 5 0.432310 1 C pz 23 0.433045 5 H s - 35 -0.383313 6 Cl px 31 0.371147 6 Cl px - 37 0.272113 6 Cl pz 33 -0.264373 6 Cl pz - - - center of mass - -------------- - x = 0.22675974 y = 0.23094449 z = 0.42670041 - - moments of inertia (a.u.) - ------------------ - 898.689616390875 91.885654017488 1.118747297108 - 91.885654017488 29.395703638552 -37.599840355451 - 1.118747297108 -37.599840355451 902.792977811148 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.50 1.06 1.32 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.05 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.637333 0.000000 7.314415 - 1 0 1 0 1.833943 0.000000 9.428109 - 1 0 0 1 -0.718444 0.000000 14.045215 - - 2 2 0 0 -20.472139 0.000000 12.782604 - 2 1 1 0 2.256393 0.000000 -42.882396 - 2 1 0 1 -0.092670 0.000000 2.803196 - 2 0 2 0 -39.677611 0.000000 431.592533 - 2 0 1 1 -0.578209 0.000000 20.488546 - 2 0 0 2 -20.428346 0.000000 15.062956 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.239443 2.220653 0.020396 0.015658 -0.016022 -0.022766 - 2 F -0.139036 4.991797 0.882065 0.022302 0.022451 0.043435 - 3 H 0.806063 1.788482 1.677775 -0.031660 0.025873 0.000828 - 4 H 0.755086 1.750292 -1.745953 0.002976 -0.022796 -0.015749 - 5 H -2.118023 1.345654 -0.052143 -0.008301 -0.022850 -0.006817 - 6 Cl 0.621133 -3.159201 0.359093 -0.000974 0.013344 0.001068 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 3 energy= -595.731456 - string: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21347235 1.98524439 0.00075954 2.000 - 2 0.09817379 5.08713590 1.30920114 1.720 - 3 0.80309017 1.88815314 1.69940657 1.300 - 4 0.77151964 1.72317039 -1.78282435 1.300 - 5 -2.15535418 1.31572486 -0.05998125 1.300 - 6 0.60481897 -3.03467642 0.34936922 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 169 ) 169 - 2 ( 24, 387 ) 387 - 3 ( 8, 108 ) 108 - 4 ( 10, 151 ) 151 - 5 ( 14, 144 ) 144 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.476 angstrom**2 - molecular volume = 55.105 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 258.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 258.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.927D+04 #integrals = 1.746D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6827484515 5.03D-02 1.59D-02 253.6 - 2 -595.6829323015 1.58D-03 9.60D-04 253.6 - 3 -595.6829323952 1.70D-04 7.51D-05 253.7 - 4 -595.6829324633 2.84D-05 1.09D-05 253.8 - 5 -595.6829323378 3.79D-06 1.53D-06 253.9 - 6 -595.6829323030 4.41D-07 1.62D-07 253.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6829323030 - (electrostatic) solvation energy = 595.6829323030 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.682932303011 - One-electron energy = -1001.937004102608 - Two-electron energy = 318.783152245837 - Nuclear repulsion energy = 80.893583200573 - COSMO energy = 6.577336353188 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9783 - 2 -26.0183 - 3 -11.2450 - 4 -10.3674 - 5 -7.8303 - 6 -7.8300 - 7 -7.8300 - 8 -1.4097 - 9 -0.9628 - 10 -0.9207 - 11 -0.6355 - 12 -0.6020 - 13 -0.5005 - 14 -0.4957 - 15 -0.4673 - 16 -0.3678 - 17 -0.3674 - 18 -0.3565 - 19 0.1907 - 20 0.2992 - 21 0.3515 - 22 0.3677 - 23 0.7414 - 24 0.8564 - 25 0.8613 - 26 0.9182 - 27 0.9577 - 28 0.9592 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.409703D+00 - MO Center= 4.9D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.799119 2 F s 10 -0.250120 2 F s - 11 0.237658 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.628453D-01 - MO Center= 1.7D-01, -6.8D-01, 1.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.446947 6 Cl s 34 0.438848 6 Cl s - 26 -0.371424 6 Cl s 6 0.338047 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.206551D-01 - MO Center= 5.0D-02, 1.1D-01, 8.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.492913 1 C s 34 -0.357390 6 Cl s - 30 -0.328119 6 Cl s 26 0.280308 6 Cl s - 2 0.184202 1 C s 1 -0.169893 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.354629D-01 - MO Center= -1.8D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316307 1 C pz 9 0.235693 1 C pz - 19 0.223633 3 H s 17 -0.207014 2 F py - 13 -0.183777 2 F py 3 0.179955 1 C px - 20 0.153764 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.020308D-01 - MO Center= -1.9D-01, 1.1D+00, -1.0D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321646 1 C px 7 0.266803 1 C px - 21 0.210164 4 H s 23 -0.210027 5 H s - 5 -0.188894 1 C pz 9 -0.156987 1 C pz - 16 0.156557 2 F px 22 0.152231 4 H s - 24 -0.152747 5 H s - - Vector 13 Occ=2.000000D+00 E=-5.004945D-01 - MO Center= 3.9D-02, 2.4D+00, 6.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.500084 2 F pz 14 0.425329 2 F pz - 16 0.268021 2 F px 12 0.228271 2 F px - 8 -0.155032 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.956952D-01 - MO Center= 1.1D-02, 2.5D+00, 5.7D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.512096 2 F px 12 0.435654 2 F px - 18 -0.283379 2 F pz 14 -0.240968 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.672603D-01 - MO Center= 6.9D-02, 1.9D+00, 5.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482282 2 F py 13 0.400529 2 F py - 8 -0.182007 1 C py 5 0.154313 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.677955D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.514602 6 Cl pz 33 0.490094 6 Cl pz - 35 0.265514 6 Cl px 31 0.252683 6 Cl px - 29 -0.234275 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.674440D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.514991 6 Cl px 31 0.490851 6 Cl px - 37 -0.261668 6 Cl pz 33 -0.249434 6 Cl pz - 27 -0.234568 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.565279D-01 - MO Center= 3.0D-01, -1.2D+00, 2.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.561882 6 Cl py 32 0.527603 6 Cl py - 28 -0.252203 6 Cl py 17 -0.187773 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.906931D-01 - MO Center= -1.0D-01, 1.3D+00, 9.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.695400 1 C py 4 0.414033 1 C py - 17 0.354890 2 F py 15 -0.291780 2 F s - 13 0.226564 2 F py 20 0.218796 3 H s - 18 0.199709 2 F pz 7 -0.159815 1 C px - 6 0.158054 1 C s 36 0.154090 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 2.992245D-01 - MO Center= -2.3D-01, 8.0D-01, -2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.152049 1 C s 24 -1.203596 5 H s - 22 -1.195619 4 H s 20 -0.783544 3 H s - 8 -0.359309 1 C py 9 -0.217120 1 C pz - 1 -0.161446 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.514592D-01 - MO Center= -3.5D-01, 8.1D-01, -4.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.478531 4 H s 24 -1.469088 5 H s - 7 -1.179877 1 C px 9 0.697740 1 C pz - 3 -0.270531 1 C px 5 0.160052 1 C pz - 8 -0.159043 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.677200D-01 - MO Center= 3.0D-01, 9.6D-01, 6.9D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.037317 3 H s 9 -1.314177 1 C pz - 7 -0.747367 1 C px 24 -0.715093 5 H s - 22 -0.710353 4 H s 6 -0.479913 1 C s - 5 -0.238677 1 C pz 8 -0.213712 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.413763D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.749307 6 Cl s 34 -1.601737 6 Cl s - 26 -0.419765 6 Cl s 6 -0.269704 1 C s - 32 -0.257504 6 Cl py 36 0.249455 6 Cl py - 4 -0.201418 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.563556D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.845728 6 Cl px 35 -0.768584 6 Cl px - 33 -0.712374 6 Cl pz 37 0.647818 6 Cl pz - 7 -0.475654 1 C px 9 0.424489 1 C pz - 21 0.283912 4 H s 27 -0.246705 6 Cl px - 23 -0.226408 5 H s 3 0.207096 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.612804D-01 - MO Center= 2.2D-01, -1.1D+00, 8.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.866187 6 Cl pz 37 -0.792714 6 Cl pz - 31 0.708514 6 Cl px 35 -0.648604 6 Cl px - 9 -0.578773 1 C pz 7 -0.451449 1 C px - 20 0.271571 3 H s 19 0.258224 3 H s - 29 -0.252265 6 Cl pz 27 -0.206337 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.182239D-01 - MO Center= 2.5D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.138323 6 Cl py 36 -1.063246 6 Cl py - 28 -0.328917 6 Cl py 4 -0.264261 1 C py - 6 -0.214249 1 C s 21 0.202273 4 H s - 19 0.200345 3 H s 23 0.200076 5 H s - 30 0.187928 6 Cl s 31 -0.187108 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.576622D-01 - MO Center= 5.6D-02, 6.2D-01, -5.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.318238 1 C px 3 -0.728602 1 C px - 35 -0.546541 6 Cl px 31 0.524550 6 Cl px - 23 0.509074 5 H s 9 0.339544 1 C pz - 19 -0.269049 3 H s 24 0.168401 5 H s - 36 -0.157371 6 Cl py 5 -0.154575 1 C pz - - Vector 28 Occ=0.000000D+00 E= 9.592279D-01 - MO Center= -1.8D-01, 5.8D-01, 3.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.372348 1 C pz 5 -0.723264 1 C pz - 37 -0.551348 6 Cl pz 33 0.527632 6 Cl pz - 21 0.495083 4 H s 19 -0.303388 3 H s - 4 0.183427 1 C py 22 0.177395 4 H s - 7 -0.172297 1 C px 20 -0.169397 3 H s - - - center of mass - -------------- - x = 0.28798091 y = 0.27999174 z = 0.53564244 - - moments of inertia (a.u.) - ------------------ - 887.066862236655 65.333001312841 0.693647322024 - 65.333001312841 36.886848853064 -79.185520068592 - 0.693647322024 -79.185520068592 877.643941881341 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.27 - 5 H 1 0.75 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.734556 0.000000 9.303908 - 1 0 1 0 1.152789 0.000000 11.033239 - 1 0 0 1 -1.037434 0.000000 17.583245 - - 2 2 0 0 -20.141555 0.000000 12.464615 - 2 1 1 0 1.615564 0.000000 -29.240302 - 2 1 0 1 -0.203433 0.000000 4.866551 - 2 0 2 0 -41.848965 0.000000 421.380743 - 2 0 1 1 -2.279840 0.000000 41.983732 - 2 0 0 2 -20.662558 0.000000 23.571116 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.213472 1.985244 0.000760 -0.010165 -0.048153 -0.029908 - 2 F 0.098174 5.087136 1.309201 0.023390 0.030680 0.048108 - 3 H 0.803090 1.888153 1.699407 -0.005653 0.040508 -0.000235 - 4 H 0.771520 1.723170 -1.782824 0.001634 -0.018349 -0.012339 - 5 H -2.155354 1.315725 -0.059981 -0.008211 -0.019395 -0.007342 - 6 Cl 0.604819 -3.034676 0.349369 -0.000994 0.014709 0.001717 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 4 energy= -595.682932 - string: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18466393 1.70813755 -0.01938667 2.000 - 2 0.31311777 5.17631396 1.69683704 1.720 - 3 0.78372357 2.04101660 1.69981333 1.300 - 4 0.78319277 1.70913178 -1.80075831 1.300 - 5 -2.17267442 1.30121627 -0.06051009 1.300 - 6 0.58583560 -2.90984059 0.33730163 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 154 ) 154 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 158 ) 158 - 5 ( 14, 144 ) 144 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.024 angstrom**2 - molecular volume = 54.709 angstrom**3 - G(cav/disp) = 1.305 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 259.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 259.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.758D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6453696906 4.51D-02 1.17D-02 254.6 - 2 -595.6455464816 1.60D-03 8.95D-04 254.6 - 3 -595.6455466262 2.21D-04 1.50D-04 254.7 - 4 -595.6455464653 3.90D-05 2.60D-05 254.8 - 5 -595.6455465010 6.17D-06 2.90D-06 254.9 - 6 -595.6455465609 7.95D-07 3.45D-07 254.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6455465609 - (electrostatic) solvation energy = 595.6455465609 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645546560917 - One-electron energy = -1001.242755694048 - Two-electron energy = 318.615737225426 - Nuclear repulsion energy = 80.482066068836 - COSMO energy = 6.499405838869 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9990 - 2 -25.9211 - 3 -11.2555 - 4 -10.3882 - 5 -7.8513 - 6 -7.8505 - 7 -7.8505 - 8 -1.3285 - 9 -0.9865 - 10 -0.9245 - 11 -0.6325 - 12 -0.6162 - 13 -0.4324 - 14 -0.4308 - 15 -0.4222 - 16 -0.3824 - 17 -0.3821 - 18 -0.3515 - 19 0.1383 - 20 0.2949 - 21 0.3481 - 22 0.3797 - 23 0.7400 - 24 0.8382 - 25 0.8397 - 26 0.9232 - 27 0.9523 - 28 0.9619 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.328529D+00 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812639 2 F s 10 -0.251430 2 F s - 11 0.233994 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.865011D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.458277 6 Cl s 34 0.432320 6 Cl s - 26 -0.376654 6 Cl s 6 0.336070 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.245160D-01 - MO Center= 3.1D-02, 1.0D-01, 4.2D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.505913 1 C s 34 -0.357539 6 Cl s - 30 -0.320929 6 Cl s 26 0.274844 6 Cl s - 2 0.195190 1 C s 1 -0.175406 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.325376D-01 - MO Center= 2.2D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344540 1 C pz 9 0.261440 1 C pz - 19 0.245992 3 H s 3 0.192318 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.161617D-01 - MO Center= -2.1D-01, 8.6D-01, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349161 1 C px 7 0.259628 1 C px - 23 -0.230671 5 H s 21 0.229115 4 H s - 5 -0.202447 1 C pz 24 -0.165341 5 H s - 22 0.163529 4 H s 9 -0.150621 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.324430D-01 - MO Center= 1.7D-01, 1.3D+00, 5.8D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.374354 2 F pz 14 0.309968 2 F pz - 32 0.283741 6 Cl py 36 0.251552 6 Cl py - 16 0.227452 2 F px 8 -0.224178 1 C py - 12 0.188323 2 F px 17 0.159388 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.308178D-01 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.527153 2 F px 12 0.434392 2 F px - 18 -0.333385 2 F pz 14 -0.274795 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.221816D-01 - MO Center= 1.7D-01, 1.9D+00, 7.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.404476 2 F py 13 0.334289 2 F py - 18 -0.296070 2 F pz 14 -0.244892 2 F pz - 16 -0.237430 2 F px 36 0.200829 6 Cl py - 32 0.199651 6 Cl py 12 -0.196338 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.823638D-01 - MO Center= 3.1D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.534087 6 Cl pz 33 0.522220 6 Cl pz - 29 -0.248172 6 Cl pz 35 0.199635 6 Cl px - 31 0.194612 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.820756D-01 - MO Center= 3.1D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.534468 6 Cl px 31 0.523328 6 Cl px - 27 -0.248602 6 Cl px 37 -0.198130 6 Cl pz - 33 -0.194157 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.515045D-01 - MO Center= 2.5D-01, 3.3D-01, 4.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.457925 6 Cl py 32 0.412232 6 Cl py - 17 -0.382856 2 F py 13 -0.305341 2 F py - 28 -0.197485 6 Cl py 18 -0.167843 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.382642D-01 - MO Center= -5.4D-02, 9.4D-01, 7.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.713413 1 C py 4 0.440742 1 C py - 36 0.278696 6 Cl py 17 0.236479 2 F py - 32 0.182015 6 Cl py 18 0.169448 2 F pz - 15 -0.162057 2 F s 13 0.157911 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.949257D-01 - MO Center= -2.9D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.132188 1 C s 24 -1.265917 5 H s - 22 -1.247633 4 H s 20 -0.587525 3 H s - 9 -0.332021 1 C pz 7 -0.189847 1 C px - 1 -0.160260 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.481475D-01 - MO Center= -3.5D-01, 8.0D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.543309 4 H s 24 -1.515260 5 H s - 7 -1.222684 1 C px 9 0.734760 1 C pz - 3 -0.263063 1 C px 8 -0.166207 1 C py - 5 0.157602 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.797465D-01 - MO Center= 3.6D-01, 1.0D+00, 8.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.128806 3 H s 9 -1.290988 1 C pz - 7 -0.736685 1 C px 24 -0.643437 5 H s - 22 -0.625407 4 H s 6 -0.595653 1 C s - 8 -0.244320 1 C py 5 -0.221471 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.400299D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743445 6 Cl s 34 -1.612143 6 Cl s - 26 -0.414238 6 Cl s 32 -0.335037 6 Cl py - 36 0.301448 6 Cl py 6 -0.211088 1 C s - 4 -0.158085 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.381605D-01 - MO Center= 1.6D-01, -9.8D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.079012 6 Cl pz 37 -0.966310 6 Cl pz - 9 -0.709216 1 C pz 29 -0.315353 6 Cl pz - 5 0.312503 1 C pz 21 -0.285223 4 H s - 19 0.227468 3 H s 22 -0.184011 4 H s - 20 0.156267 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.397244D-01 - MO Center= 2.7D-01, -9.6D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.063080 6 Cl px 35 -0.953503 6 Cl px - 7 -0.679987 1 C px 27 -0.310571 6 Cl px - 3 0.306178 1 C px 23 -0.302000 5 H s - 24 -0.196022 5 H s 32 0.193932 6 Cl py - 36 -0.174951 6 Cl py 19 0.171328 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.231841D-01 - MO Center= 1.7D-01, -9.2D-01, 7.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.173607 6 Cl py 32 1.120607 6 Cl py - 34 -0.478076 6 Cl s 30 0.435336 6 Cl s - 8 -0.319765 1 C py 21 0.316734 4 H s - 28 -0.317509 6 Cl py 23 0.305454 5 H s - 9 0.290111 1 C pz 7 0.187655 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.522711D-01 - MO Center= 9.4D-02, 3.6D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.228171 1 C px 3 -0.640426 1 C px - 35 -0.610530 6 Cl px 9 -0.554194 1 C pz - 31 0.555228 6 Cl px 23 0.440305 5 H s - 21 -0.388378 4 H s 5 0.287587 1 C pz - 37 0.286250 6 Cl pz 33 -0.260948 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.618796D-01 - MO Center= -1.0D-01, 2.5D-01, -8.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.277380 1 C pz 5 -0.661777 1 C pz - 37 -0.594910 6 Cl pz 7 0.586768 1 C px - 33 0.540362 6 Cl pz 19 -0.417733 3 H s - 3 -0.334596 1 C px 35 -0.288945 6 Cl px - 31 0.269415 6 Cl px 21 0.253237 4 H s - - - center of mass - -------------- - x = 0.34219482 y = 0.32144098 z = 0.63250358 - - moments of inertia (a.u.) - ------------------ - 879.135381745922 40.080377838517 -2.168371514344 - 40.080377838517 49.456877929528 -118.439357815013 - -2.168371514344 -118.439357815013 854.057175002688 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.67 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.843725 0.000000 11.063524 - 1 0 1 0 -0.028862 0.000000 12.419726 - 1 0 0 1 -1.491037 0.000000 20.727886 - - 2 2 0 0 -19.839707 0.000000 12.869574 - 2 1 1 0 0.466523 0.000000 -16.174072 - 2 1 0 1 -0.513142 0.000000 8.215836 - 2 0 2 0 -44.914179 0.000000 411.376411 - 2 0 1 1 -5.048696 0.000000 62.479040 - 2 0 0 2 -21.475555 0.000000 33.985446 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.184664 1.708138 -0.019387 -0.010590 -0.014476 -0.023086 - 2 F 0.313118 5.176314 1.696837 0.012878 0.010831 0.024647 - 3 H 0.783724 2.041017 1.699813 -0.000427 0.020043 0.003772 - 4 H 0.783193 1.709132 -1.800758 0.000328 -0.010545 -0.004687 - 5 H -2.172674 1.301216 -0.060510 -0.002812 -0.011532 -0.003582 - 6 Cl 0.585836 -2.909841 0.337302 0.000623 0.005679 0.002937 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 5 energy= -595.645547 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15402901 1.47723688 -0.02674177 2.000 - 2 0.57068377 5.18367906 2.13332495 1.720 - 3 0.75648569 2.18975329 1.68252475 1.300 - 4 0.78289673 1.70643058 -1.80470241 1.300 - 5 -2.17284692 1.30114418 -0.06041476 1.300 - 6 0.56984504 -2.74700300 0.32379150 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 161 ) 161 - 2 ( 26, 437 ) 437 - 3 ( 6, 62 ) 62 - 4 ( 11, 161 ) 161 - 5 ( 16, 152 ) 152 - 6 ( 28, 476 ) 476 - number of -cosmo- surface points = 107 - molecular surface = 89.751 angstrom**2 - molecular volume = 55.216 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 260.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 260.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.745D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6382245353 5.00D-02 1.39D-02 255.5 - 2 -595.6384515637 1.39D-03 8.15D-04 255.6 - 3 -595.6384517304 2.09D-04 1.45D-04 255.7 - 4 -595.6384509301 3.97D-05 2.62D-05 255.8 - 5 -595.6384511183 6.19D-06 3.57D-06 255.9 - 6 -595.6384510671 1.30D-06 7.15D-07 255.9 - 7 -595.6384510567 1.69D-07 7.21D-08 256.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6384510567 - (electrostatic) solvation energy = 595.6384510567 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.638451056685 - One-electron energy = -1002.724088416094 - Two-electron energy = 319.375994894458 - Nuclear repulsion energy = 81.254718800868 - COSMO energy = 6.454923664083 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0313 - 2 -25.8565 - 3 -11.2417 - 4 -10.4210 - 5 -7.8843 - 6 -7.8826 - 7 -7.8826 - 8 -1.2798 - 9 -1.0176 - 10 -0.9181 - 11 -0.6128 - 12 -0.6111 - 13 -0.4358 - 14 -0.4059 - 15 -0.4044 - 16 -0.3837 - 17 -0.3776 - 18 -0.3394 - 19 0.1318 - 20 0.2990 - 21 0.3488 - 22 0.4144 - 23 0.7361 - 24 0.8212 - 25 0.8241 - 26 0.9054 - 27 0.9565 - 28 0.9743 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279803D+00 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818737 2 F s 10 -0.251774 2 F s - 11 0.230630 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.017645D+00 - MO Center= 2.0D-01, -8.8D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496541 6 Cl s 34 0.448228 6 Cl s - 26 -0.403392 6 Cl s 6 0.295413 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.180570D-01 - MO Center= -1.5D-02, 2.9D-01, -5.3D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.554241 1 C s 34 -0.319594 6 Cl s - 30 -0.276965 6 Cl s 26 0.236718 6 Cl s - 2 0.201513 1 C s 1 -0.186686 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.127597D-01 - MO Center= -1.2D-01, 7.8D-01, -2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.298119 1 C px 5 -0.268001 1 C pz - 21 0.249559 4 H s 7 0.219912 1 C px - 9 -0.205006 1 C pz 23 -0.199513 5 H s - 22 0.180048 4 H s - - Vector 12 Occ=2.000000D+00 E=-6.111246D-01 - MO Center= -2.9D-02, 9.9D-01, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.289433 1 C pz 3 0.255707 1 C px - 9 0.238558 1 C pz 19 0.235357 3 H s - 7 0.204950 1 C px 23 -0.166047 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.357742D-01 - MO Center= 2.3D-01, -4.7D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458266 6 Cl py 36 0.420259 6 Cl py - 28 -0.218036 6 Cl py 8 -0.199857 1 C py - 17 0.170663 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.059404D-01 - MO Center= 3.0D-01, -1.3D+00, 2.1D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.501130 6 Cl pz 37 0.489810 6 Cl pz - 31 0.257883 6 Cl px 35 0.251951 6 Cl px - 29 -0.235922 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.043532D-01 - MO Center= 2.9D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504859 6 Cl px 35 0.493891 6 Cl px - 33 -0.261904 6 Cl pz 37 -0.256332 6 Cl pz - 27 -0.237553 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.837349D-01 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.545574 2 F px 12 0.438870 2 F px - 18 -0.318228 2 F pz 14 -0.256052 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.775636D-01 - MO Center= 3.0D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.475835 2 F pz 14 0.381351 2 F pz - 16 0.310389 2 F px 12 0.250013 2 F px - 17 -0.226198 2 F py 20 0.216119 3 H s - 13 -0.189958 2 F py 6 -0.165847 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.393650D-01 - MO Center= 2.8D-01, 1.8D+00, 8.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508098 2 F py 13 0.406022 2 F py - 36 -0.279650 6 Cl py 32 -0.238158 6 Cl py - 6 0.219120 1 C s 18 0.217009 2 F pz - 14 0.171057 2 F pz 9 0.169275 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.318243D-01 - MO Center= -6.2D-03, 4.5D-01, 4.6D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771369 1 C py 36 0.445427 6 Cl py - 4 0.422533 1 C py 6 -0.279616 1 C s - 32 0.246791 6 Cl py 34 0.177182 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.989535D-01 - MO Center= -3.4D-01, 8.0D-01, -4.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.082030 1 C s 24 -1.328917 5 H s - 22 -1.298367 4 H s 9 -0.460859 1 C pz - 20 -0.405198 3 H s 7 -0.302611 1 C px - 1 -0.153764 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.487815D-01 - MO Center= -3.5D-01, 7.9D-01, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.560303 4 H s 24 -1.523086 5 H s - 7 -1.244108 1 C px 9 0.746841 1 C pz - 3 -0.255783 1 C px 8 -0.172724 1 C py - 5 0.153381 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.144044D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.150915 3 H s 9 -1.206989 1 C pz - 6 -0.770795 1 C s 7 -0.661260 1 C px - 22 -0.484933 4 H s 24 -0.487098 5 H s - 8 -0.374884 1 C py 15 -0.286803 2 F s - 17 0.262140 2 F py 5 -0.208667 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.360786D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.723041 6 Cl s 34 -1.629992 6 Cl s - 32 -0.422729 6 Cl py 26 -0.401626 6 Cl s - 36 0.341253 6 Cl py 6 -0.167017 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.212385D-01 - MO Center= 2.2D-01, -1.0D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053365 6 Cl pz 37 -0.942945 6 Cl pz - 9 -0.500060 1 C pz 31 0.331591 6 Cl px - 29 -0.307066 6 Cl pz 35 -0.295961 6 Cl px - 5 0.271581 1 C pz 19 0.261031 3 H s - 21 -0.185397 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.240649D-01 - MO Center= 2.6D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.042210 6 Cl px 35 -0.934268 6 Cl px - 7 -0.515135 1 C px 33 -0.345635 6 Cl pz - 37 0.310053 6 Cl pz 27 -0.303642 6 Cl px - 3 0.260957 1 C px 23 -0.261952 5 H s - 21 0.214578 4 H s 9 0.183363 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.053606D-01 - MO Center= 1.3D-01, -6.8D-01, 5.3D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.294594 6 Cl py 32 -1.053554 6 Cl py - 34 0.828886 6 Cl s 8 0.673444 1 C py - 30 -0.654295 6 Cl s 9 -0.309209 1 C pz - 21 -0.305635 4 H s 23 -0.294105 5 H s - 28 0.292888 6 Cl py 7 -0.241210 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.565172D-01 - MO Center= 9.3D-02, 3.4D-01, 1.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.265724 1 C px 9 -0.657140 1 C pz - 3 -0.640901 1 C px 35 -0.597790 6 Cl px - 31 0.489187 6 Cl px 23 0.450731 5 H s - 21 -0.416292 4 H s 5 0.328654 1 C pz - 37 0.316903 6 Cl pz 33 -0.260504 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.742681D-01 - MO Center= -8.8D-02, 1.8D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.262288 1 C pz 5 -0.682395 1 C pz - 7 0.630679 1 C px 37 -0.604615 6 Cl pz - 33 0.490624 6 Cl pz 19 -0.420155 3 H s - 3 -0.371878 1 C px 35 -0.338080 6 Cl px - 31 0.277077 6 Cl px 21 0.261272 4 H s - - - center of mass - -------------- - x = 0.40994112 y = 0.36797573 z = 0.74426605 - - moments of inertia (a.u.) - ------------------ - 858.752203704583 11.508199166869 -8.572921981486 - 11.508199166869 70.246857069545 -160.151570368929 - -8.572921981486 -160.151570368929 812.877286699986 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.963569 0.000000 13.265881 - 1 0 1 0 -1.292905 0.000000 14.014810 - 1 0 0 1 -1.956890 0.000000 24.361337 - - 2 2 0 0 -19.864690 0.000000 14.500228 - 2 1 1 0 -1.212495 0.000000 -1.186984 - 2 1 0 1 -1.144121 0.000000 14.109668 - 2 0 2 0 -45.632971 0.000000 392.610464 - 2 0 1 1 -8.124068 0.000000 84.694574 - 2 0 0 2 -23.097878 0.000000 48.837755 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.154029 1.477237 -0.026742 -0.011787 0.015934 -0.020020 - 2 F 0.570684 5.183679 2.133325 0.001715 0.001137 0.003459 - 3 H 0.756486 2.189753 1.682525 0.007973 0.000201 0.012932 - 4 H 0.782897 1.706431 -1.804702 0.001289 -0.003279 -0.000291 - 5 H -2.172847 1.301144 -0.060415 -0.001782 -0.004756 0.000365 - 6 Cl 0.569845 -2.747003 0.323791 0.002593 -0.009237 0.003556 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 6 energy= -595.638451 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14102987 1.33397337 -0.02332694 2.000 - 2 0.91389293 5.08018161 2.66480817 1.720 - 3 0.72965958 2.27817965 1.65690505 1.300 - 4 0.76631231 1.68973823 -1.80066032 1.300 - 5 -2.17249317 1.30105007 -0.06103241 1.300 - 6 0.54568606 -2.59414942 0.33405911 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 169 ) 169 - 2 ( 28, 450 ) 450 - 3 ( 4, 34 ) 34 - 4 ( 11, 166 ) 166 - 5 ( 16, 159 ) 159 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 108 - molecular surface = 89.860 angstrom**2 - molecular volume = 55.330 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 261.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 261.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.894D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6448519884 4.85D-02 1.29D-02 256.6 - 2 -595.6450715594 1.83D-03 1.15D-03 256.7 - 3 -595.6450714115 3.51D-04 2.77D-04 256.8 - 4 -595.6450709826 7.27D-05 5.75D-05 256.8 - 5 -595.6450706468 1.11D-05 8.15D-06 256.9 - 6 -595.6450706678 1.77D-06 1.00D-06 257.0 - 7 -595.6450706404 2.41D-07 1.05D-07 257.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6450706404 - (electrostatic) solvation energy = 595.6450706404 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645070640426 - One-electron energy = -1004.631246952162 - Two-electron energy = 320.257742558039 - Nuclear repulsion energy = 82.271009580927 - COSMO energy = 6.457424172770 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8367 - 3 -11.2219 - 4 -10.4457 - 5 -7.9092 - 6 -7.9068 - 7 -7.9067 - 8 -1.2638 - 9 -1.0457 - 10 -0.9073 - 11 -0.6012 - 12 -0.5910 - 13 -0.4561 - 14 -0.4219 - 15 -0.4197 - 16 -0.3690 - 17 -0.3664 - 18 -0.3340 - 19 0.1464 - 20 0.3058 - 21 0.3504 - 22 0.4560 - 23 0.7332 - 24 0.8142 - 25 0.8167 - 26 0.8837 - 27 0.9614 - 28 0.9838 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.263773D+00 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819678 2 F s 10 -0.252005 2 F s - 11 0.230061 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.045695D+00 - MO Center= 2.0D-01, -8.9D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.511954 6 Cl s 34 0.442845 6 Cl s - 26 -0.412104 6 Cl s 6 0.284943 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.072528D-01 - MO Center= -3.3D-02, 3.3D-01, -2.1D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.582954 1 C s 34 -0.310172 6 Cl s - 30 -0.263642 6 Cl s 26 0.223003 6 Cl s - 2 0.193834 1 C s 1 -0.189139 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.012040D-01 - MO Center= -1.8D-01, 6.8D-01, -2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327780 1 C px 7 0.253206 1 C px - 21 0.228117 4 H s 23 -0.219878 5 H s - 5 -0.208922 1 C pz 22 0.172247 4 H s - 24 -0.167204 5 H s 9 -0.162792 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.909933D-01 - MO Center= 6.4D-02, 9.3D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316993 1 C pz 9 0.276706 1 C pz - 19 0.230646 3 H s 3 0.191397 1 C px - 7 0.165929 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.561085D-01 - MO Center= 2.1D-01, -7.0D-01, 2.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481294 6 Cl py 36 0.416370 6 Cl py - 28 -0.228266 6 Cl py 8 -0.206700 1 C py - 4 -0.176713 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.218679D-01 - MO Center= 2.9D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.506207 6 Cl pz 37 0.477915 6 Cl pz - 31 0.265839 6 Cl px 35 0.250907 6 Cl px - 29 -0.236476 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.196870D-01 - MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.510157 6 Cl px 35 0.482408 6 Cl px - 33 -0.270376 6 Cl pz 37 -0.255703 6 Cl pz - 27 -0.238167 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.689592D-01 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.569489 2 F px 12 0.454764 2 F px - 18 -0.288666 2 F pz 14 -0.231038 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.664254D-01 - MO Center= 4.8D-01, 2.6D+00, 1.4D+00, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.507162 2 F pz 14 0.401506 2 F pz - 16 0.284358 2 F px 17 -0.251112 2 F py - 12 0.226042 2 F px 13 -0.208850 2 F py - 20 0.156865 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.340247D-01 - MO Center= 4.1D-01, 2.1D+00, 1.2D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.509136 2 F py 13 0.411630 2 F py - 6 0.295175 1 C s 18 0.238746 2 F pz - 9 0.230060 1 C pz 20 -0.203557 3 H s - 14 0.191906 2 F pz 36 -0.176293 6 Cl py - 5 0.154274 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.464458D-01 - MO Center= 2.6D-02, 1.5D-01, 4.2D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.829002 1 C py 36 0.596751 6 Cl py - 6 -0.495697 1 C s 4 0.386781 1 C py - 34 0.297230 6 Cl s 32 0.283170 6 Cl py - 30 0.153885 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.058117D-01 - MO Center= -3.7D-01, 7.9D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.022196 1 C s 24 -1.363652 5 H s - 22 -1.330646 4 H s 9 -0.555832 1 C pz - 7 -0.376409 1 C px 20 -0.278232 3 H s - 8 0.199968 1 C py 30 0.150303 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.503772D-01 - MO Center= -3.4D-01, 7.8D-01, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553340 4 H s 24 -1.510803 5 H s - 7 -1.246426 1 C px 9 0.752966 1 C pz - 3 -0.249193 1 C px 8 -0.170238 1 C py - 5 0.150352 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.559596D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.153985 3 H s 9 -1.130388 1 C pz - 6 -0.893630 1 C s 7 -0.603364 1 C px - 8 -0.497175 1 C py 15 -0.372047 2 F s - 22 -0.358462 4 H s 24 -0.359483 5 H s - 17 0.334110 2 F py 5 -0.201704 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.332114D-01 - MO Center= 3.5D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.706246 6 Cl s 34 -1.659902 6 Cl s - 32 -0.477277 6 Cl py 26 -0.390127 6 Cl s - 36 0.342982 6 Cl py 8 -0.172053 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.142292D-01 - MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.061842 6 Cl pz 37 -0.964639 6 Cl pz - 31 0.391598 6 Cl px 35 -0.353439 6 Cl px - 9 -0.320924 1 C pz 29 -0.307920 6 Cl pz - 19 0.237958 3 H s 5 0.221573 1 C pz - 36 -0.200895 6 Cl py 32 0.190932 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.167346D-01 - MO Center= 2.6D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.053606 6 Cl px 35 -0.956147 6 Cl px - 33 -0.412898 6 Cl pz 37 0.374793 6 Cl pz - 7 -0.367917 1 C px 27 -0.305469 6 Cl px - 23 -0.228567 5 H s 3 0.211531 1 C px - 21 0.199632 4 H s 32 0.163051 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.836900D-01 - MO Center= 1.4D-01, -6.6D-01, 7.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.416433 6 Cl py 34 1.105714 6 Cl s - 32 -1.018132 6 Cl py 8 0.885145 1 C py - 30 -0.790479 6 Cl s 4 -0.309218 1 C py - 28 0.281239 6 Cl py 35 -0.260556 6 Cl px - 21 -0.242192 4 H s 23 -0.236944 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.614140D-01 - MO Center= 7.3D-02, 3.7D-01, 1.7D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.268053 1 C px 9 -0.728421 1 C pz - 3 -0.643724 1 C px 35 -0.565040 6 Cl px - 23 0.462423 5 H s 21 -0.450296 4 H s - 31 0.409125 6 Cl px 5 0.367691 1 C pz - 37 0.331502 6 Cl pz 33 -0.241575 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.837614D-01 - MO Center= -1.1D-01, 2.7D-01, -1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.257501 1 C pz 5 -0.702370 1 C pz - 7 0.697290 1 C px 37 -0.570995 6 Cl pz - 3 -0.414154 1 C px 33 0.408522 6 Cl pz - 19 -0.398655 3 H s 35 -0.338208 6 Cl px - 21 0.300211 4 H s 23 0.288347 5 H s - - - center of mass - -------------- - x = 0.49383948 y = 0.39307861 z = 0.89609786 - - moments of inertia (a.u.) - ------------------ - 835.610133499565 -23.184853311925 -22.112778197438 - -23.184853311925 105.038452899165 -202.874134376882 - -22.112778197438 -202.874134376882 761.729095738944 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.46 1.22 1.53 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.50 2.00 1.96 5.91 1.09 2.95 0.92 2.68 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.150052 0.000000 15.978999 - 1 0 1 0 -2.015235 0.000000 14.893903 - 1 0 0 1 -2.410507 0.000000 29.317529 - - 2 2 0 0 -20.252277 0.000000 18.537649 - 2 1 1 0 -3.025103 0.000000 16.721488 - 2 1 0 1 -2.212667 0.000000 24.998538 - 2 0 2 0 -44.113719 0.000000 367.092557 - 2 0 1 1 -10.677792 0.000000 107.573169 - 2 0 0 2 -25.426091 0.000000 71.802648 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.141030 1.333973 -0.023327 -0.010188 0.014595 -0.017163 - 2 F 0.913893 5.080182 2.664808 -0.001001 0.004184 -0.001571 - 3 H 0.729660 2.278180 1.656905 0.008769 -0.005105 0.013017 - 4 H 0.766312 1.689738 -1.800660 0.002131 0.000586 0.001245 - 5 H -2.172493 1.301050 -0.061032 -0.001869 -0.001019 0.002435 - 6 Cl 0.545686 -2.594149 0.334059 0.002159 -0.013241 0.002037 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 7 energy= -595.645071 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13180643 1.27462048 -0.01413457 2.000 - 2 1.33319752 4.86002287 3.29308074 1.720 - 3 0.71175905 2.30489156 1.63488564 1.300 - 4 0.74937748 1.68334570 -1.79885490 1.300 - 5 -2.16417054 1.30039103 -0.07226902 1.300 - 6 0.55739932 -2.45980592 0.37825891 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 180 ) 180 - 2 ( 29, 472 ) 472 - 3 ( 4, 11 ) 11 - 4 ( 11, 168 ) 168 - 5 ( 16, 160 ) 160 - 6 ( 28, 463 ) 463 + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 number of -cosmo- surface points = 109 - molecular surface = 91.009 angstrom**2 - molecular volume = 56.125 angstrom**3 - G(cav/disp) = 1.315 kcal/mol + molecular surface = 105.264 angstrom**2 + molecular volume = 65.212 angstrom**3 + G(cav/disp) = 1.386 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -119383,7 +83671,7 @@ string: finished bead 7 energy= -595.645071 - Forming initial guess at 262.6s + Forming initial guess at 255.6s Loading old vectors from job with title : @@ -119391,7 +83679,7 @@ string: finished bead 7 energy= -595.645071 F-CH3-Cl- NEB calculations - Starting SCF solution at 262.6s + Starting SCF solution at 255.6s @@ -119405,288 +83693,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.859D+04 #integrals = 1.792D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6507692282 3.73D-02 1.37D-02 257.7 - 2 -595.6508859972 1.25D-03 6.61D-04 257.7 - 3 -595.6508847451 2.11D-04 1.58D-04 257.8 - 4 -595.6508846933 4.03D-05 3.13D-05 257.9 - 5 -595.6508846879 5.76D-06 3.98D-06 258.0 - 6 -595.6508846452 1.63D-06 1.04D-06 258.1 - 7 -595.6508846073 2.53D-07 1.16D-07 258.1 + 1 -595.5664929858 2.70D-02 5.67D-03 255.7 + 2 -595.5665527179 7.00D-04 3.51D-04 255.8 + 3 -595.5665528574 4.80D-05 2.78D-05 256.0 + 4 -595.5665528628 6.48D-06 3.72D-06 256.3 + 5 -595.5665528588 1.08D-06 6.32D-07 256.4 + 6 -595.5665528559 2.23D-07 1.55D-07 256.5 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6508846073 - (electrostatic) solvation energy = 595.6508846073 (******** kcal/mol) + sol phase energy = -595.5665528559 + (electrostatic) solvation energy = 595.5665528559 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.650884607331 - One-electron energy = -1005.689579825759 - Two-electron energy = 320.720179181060 - Nuclear repulsion energy = 82.852270971239 - COSMO energy = 6.466245066130 + Total SCF energy = -595.566552855937 + One-electron energy = -1013.665732803834 + Two-electron energy = 324.745043698951 + Nuclear repulsion energy = 86.486531479692 + COSMO energy = 6.867604769254 - Time for solution = 0.6s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -104.0682 - 2 -25.8264 - 3 -11.2145 - 4 -10.4601 - 5 -7.9238 - 6 -7.9208 - 7 -7.9208 - 8 -1.2524 - 9 -1.0673 - 10 -0.9037 - 11 -0.5974 - 12 -0.5867 - 13 -0.4734 - 14 -0.4299 - 15 -0.4278 - 16 -0.3599 - 17 -0.3592 - 18 -0.3324 - 19 0.1602 - 20 0.3091 - 21 0.3484 - 22 0.4772 - 23 0.7318 - 24 0.8110 - 25 0.8128 - 26 0.8706 - 27 0.9603 - 28 0.9854 + 1 -104.0572 + 2 -25.8141 + 3 -11.2200 + 4 -10.4492 + 5 -7.9128 + 6 -7.9102 + 7 -7.9100 + 8 -1.2400 + 9 -1.0757 + 10 -0.9344 + 11 -0.7007 + 12 -0.5502 + 13 -0.4450 + 14 -0.4258 + 15 -0.4132 + 16 -0.3501 + 17 -0.3494 + 18 -0.3298 + 19 0.1269 + 20 0.2592 + 21 0.3933 + 22 0.4321 + 23 0.7335 + 24 0.8154 + 25 0.8447 + 26 0.8839 + 27 0.9312 + 28 1.0489 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.252392D+00 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.239960D+00 + MO Center= 2.1D-01, 2.5D+00, 1.4D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.821151 2 F s 10 -0.252392 2 F s - 11 0.230272 2 F s + 15 0.826021 2 F s 10 -0.252898 2 F s + 11 0.229699 2 F s - Vector 9 Occ=2.000000D+00 E=-1.067344D+00 - MO Center= 2.0D-01, -8.2D-01, 1.4D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.075661D+00 + MO Center= 1.1D-01, -3.5D-01, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.513154 6 Cl s 34 0.427534 6 Cl s - 26 -0.410397 6 Cl s 6 0.295835 1 C s + 30 0.454535 6 Cl s 6 0.385573 1 C s + 34 0.375635 6 Cl s 26 -0.365276 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.036953D-01 - MO Center= -2.7D-02, 3.0D-01, -1.2D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.344353D-01 + MO Center= -2.0D-02, 6.7D-02, -1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.593262 1 C s 34 -0.319332 6 Cl s - 30 -0.270989 6 Cl s 26 0.226653 6 Cl s - 1 -0.187789 1 C s 2 0.186331 1 C s + 6 0.522315 1 C s 34 -0.390161 6 Cl s + 30 -0.354192 6 Cl s 26 0.293875 6 Cl s + 2 0.176302 1 C s 1 -0.170596 1 C s - Vector 11 Occ=2.000000D+00 E=-5.973562D-01 - MO Center= -1.7D-01, 6.1D-01, -2.0D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-7.007202D-01 + MO Center= -2.7D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.326299 1 C px 7 0.260029 1 C px - 21 0.219391 4 H s 23 -0.217730 5 H s - 5 -0.195810 1 C pz 22 0.167426 4 H s - 24 -0.166937 5 H s 9 -0.156591 1 C pz + 3 0.307057 1 C px 7 0.274898 1 C px + 5 -0.262797 1 C pz 21 0.239332 4 H s + 9 -0.237130 1 C pz 23 -0.204606 5 H s - Vector 12 Occ=2.000000D+00 E=-5.867181D-01 - MO Center= 8.3D-02, 8.2D-01, 2.9D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-5.501993D-01 + MO Center= -2.0D-01, 5.0D-01, -2.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.318053 1 C pz 9 0.285794 1 C pz - 19 0.226888 3 H s 3 0.178542 1 C px - 7 0.159471 1 C px + 4 0.305214 1 C py 8 0.266514 1 C py + 19 0.229010 3 H s 20 0.186608 3 H s + 5 0.166252 1 C pz 33 0.157707 6 Cl pz - Vector 13 Occ=2.000000D+00 E=-4.733694D-01 - MO Center= 2.1D-01, -7.1D-01, 1.7D-01, r^2= 2.4D+00 + Vector 13 Occ=2.000000D+00 E=-4.449704D-01 + MO Center= 2.0D-01, -6.4D-01, 3.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.485259 6 Cl py 36 0.393842 6 Cl py - 28 -0.229282 6 Cl py 8 -0.222458 1 C py - 4 -0.205995 1 C py + 32 0.460718 6 Cl py 36 0.411285 6 Cl py + 33 -0.223314 6 Cl pz 28 -0.217656 6 Cl py + 37 -0.189015 6 Cl pz 9 0.163156 1 C pz - Vector 14 Occ=2.000000D+00 E=-4.299370D-01 - MO Center= 3.0D-01, -1.1D+00, 2.6D-01, r^2= 2.0D+00 + Vector 14 Occ=2.000000D+00 E=-4.258034D-01 + MO Center= 3.8D-01, -9.0D-01, 5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.502456 6 Cl pz 37 0.465364 6 Cl pz - 31 0.270012 6 Cl px 35 0.249925 6 Cl px - 29 -0.233565 6 Cl pz + 33 -0.385743 6 Cl pz 31 0.383791 6 Cl px + 35 0.363854 6 Cl px 37 -0.362804 6 Cl pz + 32 -0.210390 6 Cl py 36 -0.200720 6 Cl py + 27 -0.179141 6 Cl px 29 0.179873 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.277657D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.131899D-01 + MO Center= 2.7D-01, -6.0D-01, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.506852 6 Cl px 35 0.470655 6 Cl px - 33 -0.278755 6 Cl pz 37 -0.258861 6 Cl pz - 27 -0.235489 6 Cl px + 31 0.412473 6 Cl px 35 0.391314 6 Cl px + 33 0.296741 6 Cl pz 37 0.275464 6 Cl pz + 32 0.193649 6 Cl py 27 -0.192244 6 Cl px + 36 0.185569 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.599249D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.500585D-01 + MO Center= 2.2D-01, 2.5D+00, 1.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.582586 2 F px 12 0.464043 2 F px - 18 -0.270097 2 F pz 14 -0.215677 2 F pz + 16 0.601726 2 F px 12 0.477436 2 F px + 18 -0.192388 2 F pz 14 -0.153253 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.592480D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.8D-01 + Vector 17 Occ=2.000000D+00 E=-3.494117D-01 + MO Center= 2.2D-01, 2.4D+00, 1.4D+00, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.466832 2 F pz 14 0.369077 2 F pz - 17 -0.369792 2 F py 13 -0.298618 2 F py - 16 0.238504 2 F px 12 0.188802 2 F px + 17 0.512236 2 F py 13 0.406254 2 F py + 18 -0.324414 2 F pz 14 -0.257895 2 F pz + 16 -0.212645 2 F px 12 -0.168931 2 F px - Vector 18 Occ=2.000000D+00 E=-3.323742D-01 - MO Center= 6.0D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 + Vector 18 Occ=2.000000D+00 E=-3.298454D-01 + MO Center= 1.6D-01, 2.2D+00, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.457964 2 F py 13 0.374208 2 F py - 6 0.318726 1 C s 18 0.315472 2 F pz - 20 -0.271294 3 H s 14 0.258077 2 F pz - 9 0.238369 1 C pz + 18 0.471541 2 F pz 14 0.383450 2 F pz + 17 0.335779 2 F py 20 -0.318733 3 H s + 6 0.286334 1 C s 13 0.274196 2 F py + 8 0.217980 1 C py 9 0.173118 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.602230D-01 - MO Center= 5.1D-02, 8.2D-03, 5.6D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.269294D-01 + MO Center= -1.9D-01, 2.1D-01, -3.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.867002 1 C py 36 0.706096 6 Cl py - 6 -0.674709 1 C s 34 0.402178 6 Cl s - 4 0.358963 1 C py 32 0.298245 6 Cl py - 30 0.153281 6 Cl s + 9 -0.568265 1 C pz 8 0.521092 1 C py + 36 0.448635 6 Cl py 7 -0.412326 1 C px + 37 -0.379277 6 Cl pz 34 0.331765 6 Cl s + 6 -0.261137 1 C s 4 0.243398 1 C py + 5 -0.229127 1 C pz 32 0.214281 6 Cl py - Vector 20 Occ=0.000000D+00 E= 3.091200D-01 - MO Center= -3.8D-01, 7.8D-01, -4.6D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 2.591717D-01 + MO Center= -4.6D-01, 3.8D-01, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.974743 1 C s 24 -1.377440 5 H s - 22 -1.347749 4 H s 9 -0.615720 1 C pz - 7 -0.415616 1 C px 8 0.253007 1 C py - 20 -0.203488 3 H s 30 0.167122 6 Cl s + 6 1.813984 1 C s 24 -1.257178 5 H s + 22 -1.098727 4 H s 8 -0.344637 1 C py - Vector 21 Occ=0.000000D+00 E= 3.483730D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.932725D-01 + MO Center= -2.1D-01, 3.9D-01, -8.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.535212 4 H s 24 -1.503527 5 H s - 7 -1.243112 1 C px 9 0.748339 1 C pz - 3 -0.245693 1 C px 8 -0.169001 1 C py + 22 2.269440 4 H s 24 -1.970449 5 H s + 7 -1.579530 1 C px 9 1.209714 1 C pz + 6 -0.289552 1 C s 3 -0.246159 1 C px + 5 0.179859 1 C pz - Vector 22 Occ=0.000000D+00 E= 4.771682D-01 - MO Center= 3.6D-01, 1.1D+00, 8.3D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 4.320978D-01 + MO Center= -1.3D-01, 1.2D+00, -9.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.114649 3 H s 9 -1.091963 1 C pz - 6 -0.929719 1 C s 7 -0.577350 1 C px - 8 -0.539742 1 C py 15 -0.360840 2 F s - 24 -0.304962 5 H s 17 0.302910 2 F py - 22 -0.302467 4 H s 5 -0.204770 1 C pz + 20 2.017072 3 H s 6 -1.486718 1 C s + 8 -0.894665 1 C py 9 -0.771453 1 C pz + 24 0.299672 5 H s 30 -0.263337 6 Cl s + 15 -0.253500 2 F s 18 0.234293 2 F pz + 34 0.212936 6 Cl s 4 -0.206879 1 C py - Vector 23 Occ=0.000000D+00 E= 7.318255D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.335109D-01 + MO Center= 5.4D-01, -1.2D+00, 7.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.698599 6 Cl s 34 -1.693781 6 Cl s - 32 -0.500634 6 Cl py 26 -0.382879 6 Cl s - 36 0.323540 6 Cl py 8 -0.231682 1 C py - 28 0.151223 6 Cl py + 30 1.636889 6 Cl s 34 -1.572248 6 Cl s + 32 -0.419579 6 Cl py 26 -0.376850 6 Cl s + 36 0.336763 6 Cl py 20 0.314198 3 H s + 33 0.263120 6 Cl pz 6 -0.254453 1 C s + 31 0.217298 6 Cl px 37 -0.209938 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.109834D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.154171D-01 + MO Center= 2.5D-01, -6.6D-01, 3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.063690 6 Cl pz 37 -0.977360 6 Cl pz - 31 0.412896 6 Cl px 35 -0.375182 6 Cl px - 29 -0.307288 6 Cl pz 36 -0.261602 6 Cl py - 32 0.240489 6 Cl py 9 -0.234950 1 C pz - 19 0.223896 3 H s 5 0.185900 1 C pz + 33 0.781244 6 Cl pz 37 -0.735434 6 Cl pz + 32 0.636245 6 Cl py 36 -0.555754 6 Cl py + 31 0.460464 6 Cl px 35 -0.424346 6 Cl px + 9 -0.242555 1 C pz 5 0.230151 1 C pz + 29 -0.225897 6 Cl pz 19 0.222126 3 H s - Vector 25 Occ=0.000000D+00 E= 8.127901D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.446653D-01 + MO Center= 3.8D-01, -9.4D-01, 6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.059089 6 Cl px 35 -0.971494 6 Cl px - 33 -0.445073 6 Cl pz 37 0.408867 6 Cl pz - 27 -0.305966 6 Cl px 7 -0.286420 1 C px - 23 -0.210124 5 H s 21 0.187744 4 H s - 3 0.181920 1 C px 32 0.166577 6 Cl py + 31 1.026926 6 Cl px 35 -1.029618 6 Cl px + 37 0.683754 6 Cl pz 33 -0.673216 6 Cl pz + 24 -0.346242 5 H s 27 -0.291990 6 Cl px + 22 0.221560 4 H s 29 0.191860 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.705895D-01 - MO Center= 1.6D-01, -7.1D-01, 1.1D-01, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.839281D-01 + MO Center= 1.4D-01, -3.1D-01, 2.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.493794 6 Cl py 34 1.268997 6 Cl s - 32 -1.004188 6 Cl py 8 0.975758 1 C py - 30 -0.854478 6 Cl s 35 -0.319719 6 Cl px - 4 -0.316212 1 C py 6 -0.308551 1 C s - 28 0.277777 6 Cl py 31 0.230164 6 Cl px + 36 1.219843 6 Cl py 34 1.061583 6 Cl s + 32 -0.909372 6 Cl py 9 -0.782375 1 C pz + 30 -0.744955 6 Cl s 37 -0.472049 6 Cl pz + 5 0.455025 1 C pz 8 0.451734 1 C py + 35 -0.421308 6 Cl px 20 -0.381802 3 H s - Vector 27 Occ=0.000000D+00 E= 9.602834D-01 - MO Center= 6.4D-02, 4.0D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.312240D-01 + MO Center= -2.3D-01, 6.8D-03, -4.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.269690 1 C px 9 -0.733069 1 C pz - 3 -0.652610 1 C px 35 -0.554776 6 Cl px - 23 0.474377 5 H s 21 -0.462602 4 H s - 5 0.374849 1 C pz 31 0.365634 6 Cl px - 37 0.325229 6 Cl pz 33 -0.215796 6 Cl pz + 8 1.078025 1 C py 34 0.819734 6 Cl s + 37 -0.772297 6 Cl pz 30 -0.580077 6 Cl s + 4 -0.576503 1 C py 33 0.512216 6 Cl pz + 35 -0.511393 6 Cl px 19 -0.462679 3 H s + 22 -0.434858 4 H s 24 -0.370713 5 H s - Vector 28 Occ=0.000000D+00 E= 9.854459D-01 - MO Center= -1.2D-01, 3.3D-01, -1.6D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 1.048871D+00 + MO Center= -3.6D-01, 5.2D-01, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.289013 1 C pz 7 0.723023 1 C px - 5 -0.717362 1 C pz 37 -0.548314 6 Cl pz - 3 -0.421649 1 C px 19 -0.394044 3 H s - 33 0.353671 6 Cl pz 21 0.324330 4 H s - 35 -0.315300 6 Cl px 23 0.313292 5 H s + 8 -0.740927 1 C py 4 0.694430 1 C py + 6 -0.512925 1 C s 7 0.513065 1 C px + 3 -0.509808 1 C px 5 -0.474708 1 C pz + 32 -0.377414 6 Cl py 36 0.352583 6 Cl py + 30 -0.334978 6 Cl s 33 0.315265 6 Cl pz center of mass -------------- - x = 0.61645997 y = 0.39050948 z = 1.09265184 + x = 0.35086800 y = 0.61977658 z = 1.05662742 moments of inertia (a.u.) ------------------ - 813.836714904634 -56.616079548018 -44.305724560529 - -56.616079548018 159.044539175362 -242.519668161899 - -44.305724560529 -242.519668161899 703.631964776182 + 645.839155156077 33.336096993233 -32.050476043763 + 33.336096993233 149.665012786730 -99.002939863831 + -32.050476043763 -99.002939863831 543.922363617313 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.55 + 1 C 6 6.79 1.99 0.40 1.53 1.18 1.69 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.38 + 3 H 1 0.68 0.45 0.24 + 4 H 1 0.62 0.47 0.15 + 5 H 1 0.60 0.45 0.15 + 6 Cl 17 17.46 2.00 1.96 5.91 1.09 2.96 0.92 2.62 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -119695,19 +83971,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.472245 0.000000 19.980693 - 1 0 1 0 -2.327891 0.000000 14.859856 - 1 0 0 1 -2.990919 0.000000 35.747083 + 1 1 0 0 -0.941153 0.000000 10.767248 + 1 0 1 0 -2.448815 0.000000 22.012221 + 1 0 0 1 -3.212918 0.000000 33.257475 - 2 2 0 0 -21.030925 0.000000 27.134578 - 2 1 1 0 -4.803458 0.000000 34.085436 - 2 1 0 1 -3.923012 0.000000 43.080449 - 2 0 2 0 -41.853734 0.000000 335.024507 - 2 0 1 1 -13.049375 0.000000 128.760554 - 2 0 0 2 -28.721843 0.000000 105.946935 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.471173 0.000000 18.603018 + 2 1 1 0 -1.250866 0.000000 -10.094272 + 2 1 0 1 -2.510344 0.000000 26.997933 + 2 0 2 0 -40.106184 0.000000 264.781494 + 2 0 1 1 -10.288880 0.000000 65.630016 + 2 0 0 2 -26.030524 0.000000 100.354567 NWChem Gradients Module ----------------------- @@ -119724,41 +83997,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.131806 1.274620 -0.014135 -0.005982 0.003768 -0.010622 - 2 F 1.333198 4.860023 3.293081 -0.000401 0.007193 0.000443 - 3 H 0.711759 2.304892 1.634886 0.005592 -0.003882 0.008167 - 4 H 0.749377 1.683346 -1.798855 0.001905 0.001525 0.000331 - 5 H -2.164171 1.300391 -0.072269 -0.001440 0.000162 0.001975 - 6 Cl 0.557399 -2.459806 0.378259 0.000325 -0.008768 -0.000295 + 1 C -0.632367 0.991930 -1.238284 -0.014542 -0.016947 -0.107361 + 2 F 0.406542 4.677800 2.629686 0.000642 0.000721 0.006062 + 3 H -0.156201 2.559818 -0.083473 -0.023693 -0.030296 -0.024146 + 4 H 0.802136 0.959741 -2.475155 -0.012517 0.019948 0.082572 + 5 H -2.213751 0.723712 -0.097837 0.069070 0.016731 0.048725 + 6 Cl 0.733553 -1.781343 1.157440 -0.018959 0.009843 -0.005851 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 8 energy= -595.650885 - string: running bead 9 + string: finished bead 3 energy= -595.566553 + string: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58711427 0.91885558 -1.19317453 2.000 + 2 1.09792222 6.05845074 3.35533565 1.720 + 3 -0.29949774 2.78310035 0.07814876 1.300 + 4 0.79312223 0.98783061 -2.68773265 1.300 + 5 -2.68033643 0.70588290 -0.70991254 1.300 + 6 1.01081160 -2.68807390 1.50957043 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 15, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 124 + molecular surface = 118.454 angstrom**2 + molecular volume = 72.126 angstrom**3 + G(cav/disp) = 1.452 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -119767,31 +84066,6 @@ string: finished bead 8 energy= -595.650885 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13096533 1.27392441 -0.01262183 2.000 - 2 1.76707099 4.59057817 3.95475382 1.720 - 3 0.69367909 2.30629143 1.60785993 1.300 - 4 0.73269496 1.67837048 -1.80503279 1.300 - 5 -2.16112725 1.30347048 -0.08856002 1.300 - 6 0.61257751 -2.34655846 0.46852226 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 195 ) 195 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 106 - molecular surface = 92.869 angstrom**2 - molecular volume = 57.303 angstrom**3 - G(cav/disp) = 1.324 kcal/mol ...... end of -cosmo- initialization ...... @@ -119827,7 +84101,7 @@ string: finished bead 8 energy= -595.650885 - Forming initial guess at 263.7s + Forming initial guess at 256.7s Loading old vectors from job with title : @@ -119835,7 +84109,7 @@ string: finished bead 8 energy= -595.650885 F-CH3-Cl- NEB calculations - Starting SCF solution at 263.7s + Starting SCF solution at 256.8s @@ -119848,290 +84122,1577 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6522145481 3.04D-02 1.06D-02 258.7 - 2 -595.6522980549 7.33D-04 2.39D-04 258.8 - 3 -595.6522979444 7.95D-05 3.67D-05 258.9 - 4 -595.6522979922 1.16D-05 5.20D-06 259.0 - 5 -595.6522977878 1.53D-06 1.28D-06 259.0 - 6 -595.6522977413 2.25D-07 9.83D-08 259.1 + 1 -595.5585985764 2.54D-02 6.78D-03 256.8 + 2 -595.5586615154 8.06D-04 3.98D-04 256.9 + 3 -595.5586617132 1.36D-04 1.11D-04 257.2 + 4 -595.5586617207 3.42D-05 2.94D-05 257.4 + 5 -595.5586617195 9.02D-06 7.79D-06 257.6 + 6 -595.5586617290 2.41D-06 2.08D-06 257.7 + 7 -595.5586617261 6.63D-07 5.74D-07 257.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6522977413 - (electrostatic) solvation energy = 595.6522977413 (******** kcal/mol) + sol phase energy = -595.5586617261 + (electrostatic) solvation energy = 595.5586617261 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652297741331 - One-electron energy = -1005.047779689941 - Two-electron energy = 320.358313104056 - Nuclear repulsion energy = 82.584546288397 - COSMO energy = 6.452622556157 + Total SCF energy = -595.558661726117 + One-electron energy = -977.100177360199 + Two-electron energy = 306.673790350412 + Nuclear repulsion energy = 68.534935597704 + COSMO energy = 6.332789685967 - Time for solution = 0.5s + Time for solution = 1.1s Final eigenvalues ----------------- 1 - 1 -104.0755 - 2 -25.8138 - 3 -11.2188 - 4 -10.4682 - 5 -7.9319 - 6 -7.9286 - 7 -7.9286 - 8 -1.2386 - 9 -1.0816 - 10 -0.9077 - 11 -0.6012 - 12 -0.5940 - 13 -0.4843 - 14 -0.4333 - 15 -0.4324 - 16 -0.3488 - 17 -0.3487 - 18 -0.3296 - 19 0.1651 - 20 0.3092 - 21 0.3447 - 22 0.4602 - 23 0.7303 - 24 0.8092 - 25 0.8097 + 1 -104.0488 + 2 -25.7705 + 3 -11.3230 + 4 -10.4365 + 5 -7.8997 + 6 -7.8982 + 7 -7.8982 + 8 -1.2080 + 9 -1.0117 + 10 -0.9510 + 11 -0.6778 + 12 -0.5581 + 13 -0.4191 + 14 -0.4143 + 15 -0.4130 + 16 -0.3183 + 17 -0.3183 + 18 -0.3118 + 19 0.0349 + 20 0.2359 + 21 0.2790 + 22 0.3447 + 23 0.7144 + 24 0.8018 + 25 0.8171 + 26 0.8723 + 27 0.9453 + 28 1.0073 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208044D+00 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840208 2 F s 10 -0.254266 2 F s + 11 0.226305 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.011682D+00 + MO Center= 3.5D-01, -9.9D-01, 4.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.511933 6 Cl s 34 0.468318 6 Cl s + 26 -0.414582 6 Cl s 6 0.281077 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.510094D-01 + MO Center= -1.4D-01, 2.0D-01, -3.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.562846 1 C s 34 -0.275288 6 Cl s + 30 -0.261366 6 Cl s 26 0.219439 6 Cl s + 2 0.207373 1 C s 1 -0.188966 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.778025D-01 + MO Center= -3.4D-01, 4.8D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.340531 1 C px 7 0.285670 1 C px + 5 -0.239428 1 C pz 21 0.237785 4 H s + 23 -0.200812 5 H s 9 -0.197901 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.581477D-01 + MO Center= -3.5D-01, 7.0D-01, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.291103 1 C py 8 0.258092 1 C py + 19 0.244058 3 H s 5 0.227739 1 C pz + 20 0.227142 3 H s 9 0.193221 1 C pz + 3 0.167581 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.191430D-01 + MO Center= 4.1D-01, -1.1D+00, 5.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.444766 6 Cl py 36 0.433738 6 Cl py + 33 -0.229133 6 Cl pz 37 -0.223652 6 Cl pz + 28 -0.211550 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.142863D-01 + MO Center= 5.3D-01, -1.4D+00, 7.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.467854 6 Cl px 35 0.448291 6 Cl px + 33 -0.337608 6 Cl pz 37 -0.323074 6 Cl pz + 27 -0.219366 6 Cl px 29 0.158229 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.129937D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.380329 6 Cl pz 37 0.364935 6 Cl pz + 31 0.315193 6 Cl px 35 0.302378 6 Cl px + 32 0.297410 6 Cl py 36 0.282943 6 Cl py + 29 -0.178570 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.183352D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.617224 2 F px 12 0.482081 2 F px + 18 -0.150765 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.182622D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.465735 2 F py 18 -0.452096 2 F pz + 13 0.363786 2 F py 14 -0.353116 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.117886D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.433828 2 F pz 17 0.425305 2 F py + 14 0.336660 2 F pz 13 0.330165 2 F py + 20 -0.214241 3 H s 16 0.198016 2 F px + 6 0.154572 1 C s 12 0.153759 2 F px + + Vector 19 Occ=0.000000D+00 E= 3.486428D-02 + MO Center= -1.2D-01, 8.9D-02, -3.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.482486 1 C py 9 -0.417694 1 C pz + 6 -0.335161 1 C s 36 0.289756 6 Cl py + 4 0.280449 1 C py 7 -0.270153 1 C px + 5 -0.241149 1 C pz 37 -0.211840 6 Cl pz + 32 0.203788 6 Cl py 3 -0.155861 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.359176D-01 + MO Center= -7.1D-01, 4.2D-01, -7.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.534606 1 C s 24 -1.240458 5 H s + 22 -0.976380 4 H s 9 -0.361635 1 C pz + 7 -0.358723 1 C px + + Vector 21 Occ=0.000000D+00 E= 2.789532D-01 + MO Center= -1.6D-01, 1.3D+00, -4.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.595861 3 H s 6 -1.039119 1 C s + 8 -0.792844 1 C py 9 -0.479082 1 C pz + 4 -0.244670 1 C py 7 -0.210326 1 C px + 22 0.171331 4 H s + + Vector 22 Occ=0.000000D+00 E= 3.446965D-01 + MO Center= -2.8D-01, 4.6D-01, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.868554 4 H s 24 -1.436549 5 H s + 7 -1.320618 1 C px 9 0.900582 1 C pz + 3 -0.279539 1 C px 6 -0.249322 1 C s + 5 0.184303 1 C pz 20 -0.150032 3 H s + + Vector 23 Occ=0.000000D+00 E= 7.143857D-01 + MO Center= 5.8D-01, -1.6D+00, 8.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.758793 6 Cl s 34 -1.642885 6 Cl s + 26 -0.413559 6 Cl s 32 -0.232607 6 Cl py + 36 0.203052 6 Cl py 4 -0.175978 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.017727D-01 + MO Center= 2.6D-01, -8.7D-01, 3.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830921 6 Cl pz 37 -0.763034 6 Cl pz + 32 0.524890 6 Cl py 36 -0.464166 6 Cl py + 9 -0.411305 1 C pz 5 0.344707 1 C pz + 31 0.310050 6 Cl px 35 -0.287648 6 Cl px + 29 -0.241737 6 Cl pz 4 0.231997 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.171231D-01 + MO Center= 4.7D-01, -1.2D+00, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.047086 6 Cl px 35 -0.965023 6 Cl px + 33 -0.500151 6 Cl pz 37 0.466823 6 Cl pz + 7 -0.450723 1 C px 27 -0.303523 6 Cl px + 9 0.267454 1 C pz 22 0.202611 4 H s + 24 -0.194473 5 H s 21 0.188484 4 H s + + Vector 26 Occ=0.000000D+00 E= 8.722854D-01 + MO Center= 1.9D-01, -7.7D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.053705 6 Cl py 32 1.010720 6 Cl py + 9 0.501887 1 C pz 21 0.385527 4 H s + 23 0.351237 5 H s 34 -0.343540 6 Cl s + 30 0.291083 6 Cl s 35 0.291626 6 Cl px + 28 -0.286868 6 Cl py 31 -0.272081 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.453040D-01 + MO Center= -1.6D-02, -3.8D-01, -1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.708811 6 Cl pz 33 0.687960 6 Cl pz + 9 0.612121 1 C pz 5 -0.601276 1 C pz + 8 0.454984 1 C py 35 -0.423048 6 Cl px + 31 0.409024 6 Cl px 3 -0.394825 1 C px + 7 0.368515 1 C px 19 -0.299862 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.007279D+00 + MO Center= -2.8D-01, 5.1D-01, -6.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.148245 1 C py 4 -0.908875 1 C py + 9 -0.452798 1 C pz 7 0.413813 1 C px + 19 -0.368141 3 H s 5 0.365665 1 C pz + 34 0.363766 6 Cl s 6 0.300602 1 C s + 21 -0.280048 4 H s 32 0.260415 6 Cl py + + + center of mass + -------------- + x = 0.68062034 y = 0.53108776 z = 1.43309677 + + moments of inertia (a.u.) + ------------------ + 1126.737149692120 2.012285818803 -64.205710663460 + 2.012285818803 215.536096425053 -175.677414572308 + -64.205710663460 -175.677414572308 988.745172119403 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.42 1.99 0.41 1.36 1.16 1.51 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.48 + 3 H 1 0.71 0.40 0.31 + 4 H 1 0.63 0.45 0.18 + 5 H 1 0.62 0.41 0.21 + 6 Cl 17 17.66 2.00 1.96 5.91 1.08 2.92 0.95 2.85 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.195406 0.000000 21.355700 + 1 0 1 0 -3.166854 0.000000 18.818748 + 1 0 0 1 -4.950652 0.000000 45.382175 + + 2 2 0 0 -20.131588 0.000000 38.189645 + 2 1 1 0 -5.324907 0.000000 8.495148 + 2 1 0 1 -4.777248 0.000000 63.046108 + 2 0 2 0 -58.398914 0.000000 467.466531 + 2 0 1 1 -17.973984 0.000000 104.453221 + 2 0 0 2 -30.766168 0.000000 156.340128 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587114 0.918856 -1.193175 0.024121 -0.076341 -0.092065 + 2 F 1.097922 6.058451 3.355336 0.004919 0.010077 0.010800 + 3 H -0.299498 2.783100 0.078149 -0.018228 0.049678 0.014688 + 4 H 0.793122 0.987831 -2.687733 0.014293 0.023427 0.007289 + 5 H -2.680336 0.705883 -0.709913 -0.037902 0.027755 0.035350 + 6 Cl 1.010812 -2.688074 1.509570 0.012797 -0.034595 0.023938 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 4 energy= -595.558662 + string: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49435187 0.87518854 -1.00229644 2.000 + 2 0.97368635 7.33613493 3.40163160 1.720 + 3 -0.03291584 2.97140700 0.40510879 1.300 + 4 0.75837850 0.99056853 -2.70955596 1.300 + 5 -2.68587910 0.41269450 -1.87837102 1.300 + 6 0.98747197 -2.96835491 1.47425680 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 18, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 18, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 131 + molecular surface = 126.374 angstrom**2 + molecular volume = 76.146 angstrom**3 + G(cav/disp) = 1.492 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 258.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 258.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5070069096 2.91D-01 7.96D-02 258.1 + 2 -595.5143118451 3.34D-02 2.60D-02 258.2 + 3 -595.5147581368 9.16D-03 6.63D-03 258.4 + 4 -595.5147972027 2.81D-03 2.02D-03 258.5 + 5 -595.5148009304 8.61D-04 6.13D-04 258.7 + 6 -595.5148012802 2.63D-04 1.86D-04 258.9 + 7 -595.5148013145 8.02D-05 5.67D-05 259.2 + 8 -595.5148013193 2.44D-05 1.73D-05 259.4 + 9 -595.5148013151 7.45D-06 5.27D-06 259.5 + 10 -595.5148013079 2.26D-06 1.61D-06 259.7 + 11 -595.5148013098 7.03D-07 5.05D-07 259.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5148013098 + (electrostatic) solvation energy = 595.5148013098 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.514801309841 + One-electron energy = -965.848983103026 + Two-electron energy = 301.114015514077 + Nuclear repulsion energy = 63.237099942420 + COSMO energy = 5.983066336687 + + Time for solution = 1.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0595 + 2 -25.7576 + 3 -11.3452 + 4 -10.4468 + 5 -7.9100 + 6 -7.9084 + 7 -7.9084 + 8 -1.2011 + 9 -1.0125 + 10 -0.9215 + 11 -0.5806 + 12 -0.5654 + 13 -0.4246 + 14 -0.4204 + 15 -0.4199 + 16 -0.3105 + 17 -0.3104 + 18 -0.3078 + 19 0.0178 + 20 0.1990 + 21 0.2605 + 22 0.2965 + 23 0.7113 + 24 0.7978 + 25 0.8117 + 26 0.8964 + 27 0.9526 + 28 1.0238 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.201082D+00 + MO Center= 5.1D-01, 3.9D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842284 2 F s 10 -0.254350 2 F s + 11 0.225105 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.012483D+00 + MO Center= 4.6D-01, -1.4D+00, 6.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.556267 6 Cl s 34 0.511359 6 Cl s + 26 -0.450425 6 Cl s 6 0.169238 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.215106D-01 + MO Center= -1.7D-01, 3.8D-01, -6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.620671 1 C s 2 0.213733 1 C s + 1 -0.201508 1 C s 34 -0.171443 6 Cl s + 21 0.159627 4 H s 30 -0.158360 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-5.805749D-01 + MO Center= -4.3D-01, 4.0D-01, -7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.369446 1 C px 7 0.310475 1 C px + 21 0.220770 4 H s 23 -0.201226 5 H s + 24 -0.193283 5 H s 22 0.179404 4 H s + 5 -0.156772 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.653874D-01 + MO Center= -2.2D-01, 7.8D-01, -3.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.298452 1 C pz 9 0.272878 1 C pz + 20 0.229989 3 H s 19 0.223734 3 H s + 4 0.219849 1 C py 8 0.213622 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.246241D-01 + MO Center= 3.9D-01, -1.2D+00, 5.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.363694 6 Cl pz 37 -0.350080 6 Cl pz + 32 0.335308 6 Cl py 36 0.326141 6 Cl py + 29 0.172299 6 Cl pz 8 -0.162047 1 C py + 28 -0.160170 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.204157D-01 + MO Center= 5.1D-01, -1.6D+00, 7.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.564874 6 Cl px 35 0.534049 6 Cl px + 27 -0.264191 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.199402D-01 + MO Center= 5.1D-01, -1.5D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.424951 6 Cl pz 37 0.400139 6 Cl pz + 32 0.391552 6 Cl py 36 0.371393 6 Cl py + 29 -0.198175 6 Cl pz 28 -0.183719 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.104914D-01 + MO Center= 5.2D-01, 3.9D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.609215 2 F px 12 0.472711 2 F px + 17 -0.183987 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.103809D-01 + MO Center= 5.2D-01, 3.9D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.537299 2 F pz 14 0.416968 2 F pz + 17 -0.300468 2 F py 13 -0.233318 2 F py + 16 -0.211315 2 F px 12 -0.164041 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.077534D-01 + MO Center= 5.1D-01, 3.9D+00, 1.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.544772 2 F py 13 0.420724 2 F py + 18 0.339198 2 F pz 14 0.261695 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.777376D-02 + MO Center= -8.3D-02, -1.9D-02, -1.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.505026 1 C s 8 -0.472691 1 C py + 9 0.333815 1 C pz 36 -0.305823 6 Cl py + 4 -0.289794 1 C py 32 -0.223530 6 Cl py + 5 0.210733 1 C pz 37 0.194184 6 Cl pz + 20 -0.169753 3 H s 7 0.162521 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.990190D-01 + MO Center= -4.2D-01, 1.0D+00, -2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.153723 1 C s 20 -1.048698 3 H s + 24 -0.748685 5 H s 8 0.541968 1 C py + 7 -0.301192 1 C px 22 -0.223159 4 H s + 4 0.208528 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.605176D-01 + MO Center= -8.6D-01, 5.9D-01, -6.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.295579 5 H s 20 -0.816837 3 H s + 7 0.752087 1 C px 9 0.575203 1 C pz + 8 0.520966 1 C py 6 -0.372636 1 C s + 3 0.242086 1 C px 5 0.183037 1 C pz + 4 0.174525 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.964514D-01 + MO Center= 3.4D-01, 5.2D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.855669 4 H s 6 -1.047329 1 C s + 9 0.850413 1 C pz 7 -0.719625 1 C px + 5 0.217227 1 C pz 3 -0.190530 1 C px + 24 -0.151019 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.113329D-01 + MO Center= 5.9D-01, -1.8D+00, 8.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755264 6 Cl s 34 -1.640264 6 Cl s + 26 -0.412071 6 Cl s 32 -0.256463 6 Cl py + 36 0.227555 6 Cl py 4 -0.163809 1 C py + 33 0.153626 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 7.978426D-01 + MO Center= 3.3D-01, -1.1D+00, 4.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.836035 6 Cl px 35 -0.761868 6 Cl px + 33 -0.671843 6 Cl pz 37 0.617090 6 Cl pz + 7 -0.363120 1 C px 9 0.341619 1 C pz + 3 0.298402 1 C px 21 0.284969 4 H s + 5 -0.247589 1 C pz 27 -0.243020 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.116977D-01 + MO Center= 4.5D-01, -1.4D+00, 6.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.719180 6 Cl pz 32 0.675900 6 Cl py + 37 -0.673070 6 Cl pz 31 0.635266 6 Cl px + 36 -0.627396 6 Cl py 35 -0.594433 6 Cl px + 29 -0.207913 6 Cl pz 28 -0.195540 6 Cl py + 9 -0.188773 1 C pz 27 -0.183643 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.963771D-01 + MO Center= 3.8D-01, -1.2D+00, 5.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.006228 6 Cl py 32 0.967396 6 Cl py + 37 0.555897 6 Cl pz 33 -0.535923 6 Cl pz + 34 -0.477134 6 Cl s 30 0.443703 6 Cl s + 35 0.415116 6 Cl px 31 -0.398610 6 Cl px + 28 -0.273926 6 Cl py 9 0.257772 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.525538D-01 + MO Center= -1.7D-01, -3.5D-02, -7.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.898595 1 C pz 7 0.886704 1 C px + 5 0.573215 1 C pz 3 -0.548886 1 C px + 35 -0.505545 6 Cl px 21 -0.470661 4 H s + 37 0.451772 6 Cl pz 31 0.444105 6 Cl px + 33 -0.423934 6 Cl pz 6 0.243084 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.023790D+00 + MO Center= -2.9D-01, 6.4D-01, -6.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.736696 1 C pz 7 0.687993 1 C px + 8 -0.688085 1 C py 4 0.668747 1 C py + 3 -0.566933 1 C px 5 -0.527813 1 C pz + 34 -0.520819 6 Cl s 30 0.354061 6 Cl s + 23 0.333989 5 H s 36 -0.261770 6 Cl py + + + center of mass + -------------- + x = 0.65401926 y = 0.73178000 z = 1.44853553 + + moments of inertia (a.u.) + ------------------ + 1487.143588665815 5.461421371160 -57.418491072347 + 5.461421371160 207.633686551120 -235.143726665477 + -57.418491072347 -235.143726665477 1346.276768652747 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.37 1.99 0.38 1.27 1.21 1.52 + 2 F 9 9.98 1.98 0.41 2.48 1.61 3.50 + 3 H 1 0.69 0.32 0.36 + 4 H 1 0.67 0.44 0.23 + 5 H 1 0.68 0.36 0.31 + 6 Cl 17 17.62 2.00 1.96 5.91 1.09 2.91 0.94 2.81 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.936449 0.000000 20.623673 + 1 0 1 0 -4.528593 0.000000 25.188982 + 1 0 0 1 -5.111996 0.000000 45.480453 + + 2 2 0 0 -20.449432 0.000000 34.365772 + 2 1 1 0 -5.391096 0.000000 11.407072 + 2 1 0 1 -3.180536 0.000000 60.507280 + 2 0 2 0 -76.089173 0.000000 648.735639 + 2 0 1 1 -22.583781 0.000000 142.680819 + 2 0 0 2 -30.726473 0.000000 158.149914 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.494352 0.875189 -1.002296 0.028417 -0.068176 0.011733 + 2 F 0.973686 7.336135 3.401632 -0.002510 0.006816 0.007016 + 3 H -0.032916 2.971407 0.405109 0.024454 0.085569 0.032077 + 4 H 0.758379 0.990569 -2.709556 0.005663 0.021633 -0.026650 + 5 H -2.685879 0.412694 -1.878371 -0.071769 -0.005148 -0.051038 + 6 Cl 0.987472 -2.968355 1.474257 0.015746 -0.040693 0.026862 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 5 energy= -595.514801 + string: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55837393 0.85289251 -1.20088662 2.000 + 2 1.53632434 8.46546763 4.03030195 1.720 + 3 0.22509250 3.38770529 0.59280383 1.300 + 4 0.75877264 0.99061777 -2.70892494 1.300 + 5 -3.06539379 -0.08052578 -2.29809908 1.300 + 6 1.51009125 -3.93307586 1.68470381 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 143 + molecular surface = 141.461 angstrom**2 + molecular volume = 84.986 angstrom**3 + G(cav/disp) = 1.567 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 260.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 260.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3607841565 1.67D-01 5.62D-02 260.0 + 2 -595.3631068098 1.61D-02 1.03D-02 260.1 + 3 -595.3632359630 2.50D-03 1.77D-03 260.3 + 4 -595.3632392574 5.41D-04 3.09D-04 260.6 + 5 -595.3632393971 1.41D-04 8.71D-05 260.8 + 6 -595.3632394070 4.19D-05 2.92D-05 261.1 + 7 -595.3632393967 1.34D-05 9.64D-06 261.3 + 8 -595.3632394040 4.33D-06 3.14D-06 261.5 + 9 -595.3632394125 1.41D-06 1.01D-06 261.6 + 10 -595.3632394130 4.71D-07 3.21D-07 261.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3632394130 + (electrostatic) solvation energy = 595.3632394130 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.363239413002 + One-electron energy = -945.710712140872 + Two-electron energy = 291.547052967043 + Nuclear repulsion energy = 52.845696052471 + COSMO energy = 5.954723708356 + + Time for solution = 1.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9999 + 2 -25.7463 + 3 -11.3920 + 4 -10.3884 + 5 -7.8514 + 6 -7.8510 + 7 -7.8510 + 8 -1.1937 + 9 -0.9624 + 10 -0.9300 + 11 -0.5780 + 12 -0.5149 + 13 -0.3818 + 14 -0.3812 + 15 -0.3791 + 16 -0.3026 + 17 -0.3026 + 18 -0.3020 + 19 -0.0246 + 20 0.0713 + 21 0.1647 + 22 0.3038 + 23 0.7103 + 24 0.8234 + 25 0.8343 + 26 0.8504 + 27 0.9035 + 28 0.9947 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193655D+00 + MO Center= 8.1D-01, 4.5D+00, 2.1D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843255 2 F s 10 -0.254359 2 F s + 11 0.224382 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.624455D-01 + MO Center= 7.5D-01, -2.0D+00, 8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.547381 6 Cl s 34 0.543341 6 Cl s + 26 -0.454805 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.299830D-01 + MO Center= -6.5D-02, 3.7D-01, -8.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.603920 1 C s 2 0.230451 1 C s + 21 0.209767 4 H s 1 -0.202725 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.779833D-01 + MO Center= -5.6D-01, 3.8D-01, -7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.343178 1 C px 7 0.292265 1 C px + 6 -0.277689 1 C s 21 0.220294 4 H s + 5 -0.213564 1 C pz 24 -0.194274 5 H s + 22 0.166775 4 H s 23 -0.156953 5 H s + 9 -0.153042 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.149258D-01 + MO Center= -3.0D-01, 7.9D-01, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.283624 1 C pz 5 0.267685 1 C pz + 20 0.257323 3 H s 8 0.247442 1 C py + 4 0.211398 1 C py 19 0.183221 3 H s + 7 0.158805 1 C px 24 -0.151456 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.817624D-01 + MO Center= 8.0D-01, -2.1D+00, 8.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.478441 6 Cl px 31 0.468058 6 Cl px + 37 -0.291010 6 Cl pz 33 -0.283202 6 Cl pz + 27 -0.222433 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.811946D-01 + MO Center= 8.0D-01, -2.1D+00, 8.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.472611 6 Cl pz 33 0.460983 6 Cl pz + 36 0.232368 6 Cl py 32 0.230347 6 Cl py + 35 0.226270 6 Cl px 29 -0.219264 6 Cl pz + 31 0.220281 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.791018D-01 + MO Center= 7.5D-01, -2.0D+00, 8.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.500201 6 Cl py 32 0.479992 6 Cl py + 28 -0.229353 6 Cl py 35 -0.218925 6 Cl px + 31 -0.210250 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.026294D-01 + MO Center= 8.1D-01, 4.5D+00, 2.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.543988 2 F px 12 0.420365 2 F px + 17 -0.284253 2 F py 13 -0.219661 2 F py + 18 0.220144 2 F pz 14 0.170112 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.026265D-01 + MO Center= 8.1D-01, 4.5D+00, 2.1D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.502539 2 F pz 14 0.388334 2 F pz + 16 -0.333128 2 F px 12 -0.257427 2 F px + 17 -0.248324 2 F py 13 -0.191899 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.020150D-01 + MO Center= 8.1D-01, 4.5D+00, 2.1D+00, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.531383 2 F py 13 0.410209 2 F py + 18 0.352163 2 F pz 14 0.271846 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.461889D-02 + MO Center= -2.6D-01, 4.0D-01, -4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.447879 1 C s 8 -0.380734 1 C py + 20 -0.336180 3 H s 9 0.326008 1 C pz + 24 -0.268731 5 H s 4 -0.251990 1 C py + 5 0.231513 1 C pz + + Vector 20 Occ=0.000000D+00 E= 7.134700D-02 + MO Center= -3.5D-01, 9.7D-01, -3.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.700519 3 H s 6 -0.547422 1 C s + 8 -0.485785 1 C py 24 0.439743 5 H s + 4 -0.270935 1 C py 7 0.268997 1 C px + 19 0.181781 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.646612D-01 + MO Center= -9.2D-01, 4.2D-01, -7.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.972274 5 H s 20 -0.550938 3 H s + 7 0.545675 1 C px 9 0.435865 1 C pz + 8 0.398996 1 C py 6 -0.306440 1 C s + 3 0.257850 1 C px 5 0.197244 1 C pz + 4 0.194784 1 C py 23 0.162145 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.038354D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.043583 4 H s 6 -1.322143 1 C s + 9 0.816148 1 C pz 7 -0.761969 1 C px + 3 -0.197348 1 C px 5 0.193542 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.102609D-01 + MO Center= 6.9D-01, -1.8D+00, 7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.738131 6 Cl s 34 -1.595537 6 Cl s + 26 -0.416741 6 Cl s 4 -0.273167 1 C py + 5 0.176767 1 C pz + + Vector 24 Occ=0.000000D+00 E= 8.233990D-01 + MO Center= 3.2D-01, -1.1D+00, 3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.752585 6 Cl pz 37 -0.683245 6 Cl pz + 7 0.607693 1 C px 9 -0.605406 1 C pz + 31 -0.556183 6 Cl px 35 0.507171 6 Cl px + 21 -0.406636 4 H s 3 -0.379038 1 C px + 5 0.321875 1 C pz 6 0.282699 1 C s + + Vector 25 Occ=0.000000D+00 E= 8.342864D-01 + MO Center= 6.3D-01, -1.6D+00, 6.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.825701 6 Cl py 36 -0.730492 6 Cl py + 31 -0.536622 6 Cl px 35 0.481012 6 Cl px + 30 -0.396099 6 Cl s 34 0.389403 6 Cl s + 4 -0.386701 1 C py 5 0.351069 1 C pz + 33 -0.324122 6 Cl pz 37 0.280933 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.504221D-01 + MO Center= 7.6D-01, -2.0D+00, 8.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.736049 6 Cl px 32 0.718556 6 Cl py + 35 -0.685414 6 Cl px 36 -0.668165 6 Cl py + 33 0.648624 6 Cl pz 37 -0.604031 6 Cl pz + 27 -0.213385 6 Cl px 28 -0.208383 6 Cl py + 29 -0.188034 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.035325D-01 + MO Center= 1.2D-01, -6.4D-01, 7.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.843531 1 C pz 7 -0.718134 1 C px + 31 -0.580289 6 Cl px 33 0.566834 6 Cl pz + 35 0.566037 6 Cl px 37 -0.545463 6 Cl pz + 5 -0.495551 1 C pz 21 0.463936 4 H s + 3 0.390100 1 C px 6 -0.312942 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.946571D-01 + MO Center= -3.9D-01, 5.5D-01, -5.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.892454 5 H s 20 -0.861826 3 H s + 7 0.847639 1 C px 8 0.833626 1 C py + 9 0.636859 1 C pz 4 -0.585654 1 C py + 3 -0.556887 1 C px 5 -0.465392 1 C pz + 19 0.442295 3 H s 23 -0.406296 5 H s + + + center of mass + -------------- + x = 1.06094776 y = 0.54878881 z = 1.69040175 + + moments of inertia (a.u.) + ------------------ + 2144.040065641496 4.711917545278 -96.077262162573 + 4.711917545278 301.856852956785 -339.703217678757 + -96.077262162573 -339.703217678757 1963.723375688517 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.22 1.99 0.42 1.14 1.27 1.41 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.60 0.21 0.39 + 4 H 1 0.65 0.48 0.17 + 5 H 1 0.62 0.25 0.37 + 6 Cl 17 17.91 2.00 1.96 5.91 1.05 2.92 0.99 3.08 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.473187 0.000000 34.066698 + 1 0 1 0 -3.584120 0.000000 18.742071 + 1 0 0 1 -6.812688 0.000000 53.293142 + + 2 2 0 0 -22.307293 0.000000 71.902747 + 2 1 1 0 -6.994292 0.000000 14.986824 + 2 1 0 1 -6.252338 0.000000 108.121438 + 2 0 2 0 -101.458949 0.000000 924.780646 + 2 0 1 1 -28.143247 0.000000 187.786791 + 2 0 0 2 -35.913519 0.000000 216.063584 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.558374 0.852893 -1.200887 0.069364 -0.070869 -0.005647 + 2 F 1.536324 8.465468 4.030302 0.000395 0.001458 0.000960 + 3 H 0.225092 3.387705 0.592804 0.029008 0.085310 0.040344 + 4 H 0.758773 0.990618 -2.708925 -0.018454 0.018298 0.005923 + 5 H -3.065394 -0.080526 -2.298099 -0.084785 -0.023315 -0.052596 + 6 Cl 1.510091 -3.933076 1.684704 0.004472 -0.010882 0.011017 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 6 energy= -595.363239 + string: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.52122846 0.75491593 -1.22643704 2.000 + 2 1.88517287 9.74675280 4.85106290 1.720 + 3 0.36895913 3.77280360 0.92563931 1.300 + 4 0.75597832 0.99034688 -2.71372055 1.300 + 5 -3.38342817 -0.09015646 -2.81708002 1.300 + 6 2.00500922 -4.90301384 2.38776213 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 151 + molecular surface = 152.623 angstrom**2 + molecular volume = 91.391 angstrom**3 + G(cav/disp) = 1.623 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 261.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 261.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2407889298 8.20D-02 2.51D-02 262.0 + 2 -595.2415533996 4.17D-03 2.60D-03 262.1 + 3 -595.2415607925 1.56D-03 1.24D-03 262.3 + 4 -595.2415621312 7.74D-04 6.14D-04 262.6 + 5 -595.2415624643 3.84D-04 3.04D-04 262.8 + 6 -595.2415625461 1.91D-04 1.51D-04 263.1 + 7 -595.2415625634 9.47D-05 7.48D-05 263.3 + 8 -595.2415625700 4.70D-05 3.71D-05 263.6 + 9 -595.2415625723 2.33D-05 1.84D-05 263.8 + 10 -595.2415625663 1.16D-05 9.15D-06 264.0 + 11 -595.2415625774 5.74D-06 4.55D-06 264.2 + 12 -595.2415625806 2.84D-06 2.26D-06 264.4 + 13 -595.2415625785 1.11D-07 5.02D-08 264.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2415625785 + (electrostatic) solvation energy = 595.2415625785 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.241562578514 + One-electron energy = -930.509985052549 + Two-electron energy = 284.217322324074 + Nuclear repulsion energy = 44.999230284366 + COSMO energy = 6.051869865596 + + Time for solution = 2.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9807 + 2 -25.7448 + 3 -11.3808 + 4 -10.3701 + 5 -7.8330 + 6 -7.8329 + 7 -7.8329 + 8 -1.1928 + 9 -0.9478 + 10 -0.9185 + 11 -0.5406 + 12 -0.4493 + 13 -0.3699 + 14 -0.3697 + 15 -0.3687 + 16 -0.3017 + 17 -0.3017 + 18 -0.3017 + 19 -0.0625 + 20 0.0400 + 21 0.0956 + 22 0.3123 + 23 0.7222 + 24 0.8291 + 25 0.8534 26 0.8645 - 27 0.9547 - 28 0.9785 + 27 0.8844 + 28 0.9910 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.238618D+00 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.192827D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.826111 2 F s 10 -0.253052 2 F s - 11 0.230072 2 F s + 15 0.843393 2 F s 10 -0.254353 2 F s + 11 0.224250 2 F s - Vector 9 Occ=2.000000D+00 E=-1.081643D+00 - MO Center= 2.2D-01, -7.4D-01, 1.7D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.478109D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.509309 6 Cl s 34 0.412652 6 Cl s - 26 -0.405553 6 Cl s 6 0.311132 1 C s + 34 0.563361 6 Cl s 30 0.554720 6 Cl s + 26 -0.464794 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.077146D-01 - MO Center= -1.0D-02, 2.8D-01, 9.0D-03, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.184881D-01 + MO Center= -3.2D-02, 4.5D-01, -9.7D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.591284 1 C s 34 -0.331308 6 Cl s - 30 -0.283492 6 Cl s 26 0.235320 6 Cl s - 1 -0.185751 1 C s 2 0.183060 1 C s + 6 0.597589 1 C s 2 0.238470 1 C s + 21 0.234717 4 H s 1 -0.204684 1 C s - Vector 11 Occ=2.000000D+00 E=-6.012417D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.406155D-01 + MO Center= -5.3D-01, 4.1D-01, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.321120 1 C px 7 0.259985 1 C px - 21 0.218798 4 H s 23 -0.212103 5 H s - 5 -0.202638 1 C pz 9 -0.165320 1 C pz - 22 0.162973 4 H s 24 -0.158783 5 H s + 6 0.402024 1 C s 3 -0.307641 1 C px + 7 -0.263623 1 C px 5 0.259361 1 C pz + 21 -0.217406 4 H s 9 0.199028 1 C pz + 24 0.183380 5 H s 22 -0.178117 4 H s - Vector 12 Occ=2.000000D+00 E=-5.939928D-01 - MO Center= 5.9D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-4.492555D-01 + MO Center= -4.3D-01, 6.9D-01, -5.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.317491 1 C pz 9 0.283375 1 C pz - 19 0.230092 3 H s 3 0.187844 1 C px - 7 0.166511 1 C px + 9 0.294448 1 C pz 20 0.269423 3 H s + 5 0.244748 1 C pz 24 -0.241868 5 H s + 8 0.225421 1 C py 7 0.209849 1 C px + 4 0.173900 1 C py 3 0.158405 1 C px + 19 0.153070 3 H s 23 -0.150699 5 H s - Vector 13 Occ=2.000000D+00 E=-4.842879D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.698829D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.480814 6 Cl py 36 0.372810 6 Cl py - 8 -0.236584 1 C py 28 -0.226620 6 Cl py - 4 -0.224979 1 C py + 37 0.433078 6 Cl pz 33 0.411632 6 Cl pz + 35 -0.386839 6 Cl px 31 -0.368536 6 Cl px + 29 -0.196860 6 Cl pz 27 0.176158 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.332957D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.697152D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.512499 6 Cl pz 37 0.470390 6 Cl pz - 31 0.247043 6 Cl px 29 -0.237520 6 Cl pz - 35 0.226646 6 Cl px + 36 0.352406 6 Cl py 32 0.335693 6 Cl py + 35 0.331288 6 Cl px 37 0.322393 6 Cl pz + 31 0.315527 6 Cl px 33 0.307052 6 Cl pz + 28 -0.160464 6 Cl py 27 -0.150830 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.323843D-01 - MO Center= 2.8D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.686980D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.515401 6 Cl px 35 0.473904 6 Cl px - 33 -0.261982 6 Cl pz 37 -0.240964 6 Cl pz - 27 -0.238827 6 Cl px + 36 0.460074 6 Cl py 32 0.436060 6 Cl py + 35 -0.279927 6 Cl px 31 -0.265987 6 Cl px + 37 -0.215702 6 Cl pz 28 -0.208687 6 Cl py + 33 -0.203600 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.487580D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.017168D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.593182 2 F px 12 0.471323 2 F px - 18 -0.250583 2 F pz 14 -0.199352 2 F pz + 16 0.399945 2 F px 18 0.391638 2 F pz + 17 -0.334836 2 F py 12 0.308823 2 F px + 14 0.302408 2 F pz 13 -0.258551 2 F py - Vector 17 Occ=2.000000D+00 E=-3.486672D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.017163D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.482786 2 F py 18 -0.398071 2 F pz - 13 0.384471 2 F py 14 -0.315475 2 F pz - 16 -0.152554 2 F px + 16 0.500857 2 F px 18 -0.395017 2 F pz + 12 0.386744 2 F px 14 -0.305018 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.295501D-01 - MO Center= 8.5D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 + Vector 18 Occ=2.000000D+00 E=-3.016712D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.401660 2 F pz 17 0.385687 2 F py - 14 0.327945 2 F pz 13 0.314321 2 F py - 20 -0.314965 3 H s 6 0.307402 1 C s - 9 0.213708 1 C pz 16 0.182406 2 F px + 17 0.542916 2 F py 13 0.419185 2 F py + 18 0.340622 2 F pz 14 0.262993 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.650776D-01 - MO Center= 7.2D-02, -3.6D-02, 7.9D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-6.250750D-02 + MO Center= -3.5D-01, 9.0D-01, -2.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.877786 1 C py 6 -0.783535 1 C s - 36 0.759860 6 Cl py 34 0.463433 6 Cl s - 4 0.343816 1 C py 32 0.303697 6 Cl py - 7 -0.159531 1 C px 35 -0.155057 6 Cl px + 20 0.523940 3 H s 6 -0.432701 1 C s + 24 0.370667 5 H s 9 -0.228186 1 C pz + 8 0.226920 1 C py 19 0.206489 3 H s + 5 -0.187007 1 C pz 4 0.150086 1 C py - Vector 20 Occ=0.000000D+00 E= 3.091536D-01 - MO Center= -3.8D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 4.003348D-02 + MO Center= -2.2D-01, 7.3D-01, -4.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.963289 1 C s 24 -1.379680 5 H s - 22 -1.353739 4 H s 9 -0.633601 1 C pz - 7 -0.425786 1 C px 8 0.266256 1 C py - 20 -0.190883 3 H s 30 0.175998 6 Cl s + 8 0.607557 1 C py 20 -0.463132 3 H s + 4 0.363485 1 C py 7 -0.249247 1 C px + 24 -0.180170 5 H s 6 0.179169 1 C s - Vector 21 Occ=0.000000D+00 E= 3.447388D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 9.559913D-02 + MO Center= -9.7D-01, 3.6D-01, -9.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.528714 4 H s 24 -1.501493 5 H s - 7 -1.241088 1 C px 9 0.745523 1 C pz - 3 -0.244111 1 C px 8 -0.164743 1 C py + 24 0.782386 5 H s 7 0.474644 1 C px + 9 0.381220 1 C pz 20 -0.369288 3 H s + 3 0.277898 1 C px 8 0.221958 1 C py + 6 -0.216994 1 C s 5 0.213012 1 C pz + 23 0.193416 5 H s - Vector 22 Occ=0.000000D+00 E= 4.601843D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.123447D-01 + MO Center= 4.4D-01, 5.3D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.039676 3 H s 9 -1.079658 1 C pz - 6 -0.899298 1 C s 7 -0.569323 1 C px - 8 -0.525936 1 C py 22 -0.316554 4 H s - 24 -0.314383 5 H s 15 -0.269588 2 F s - 5 -0.212158 1 C pz 17 0.208879 2 F py + 22 2.103172 4 H s 6 -1.397806 1 C s + 9 0.838588 1 C pz 7 -0.730694 1 C px + 5 0.196531 1 C pz 3 -0.190145 1 C px - Vector 23 Occ=0.000000D+00 E= 7.303293D-01 - MO Center= 4.0D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.221773D-01 + MO Center= 9.6D-01, -2.4D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.715011 6 Cl s 30 1.696912 6 Cl s - 32 -0.504345 6 Cl py 26 -0.379800 6 Cl s - 36 0.306801 6 Cl py 8 -0.257056 1 C py - 28 0.152617 6 Cl py + 30 1.799249 6 Cl s 34 -1.656895 6 Cl s + 26 -0.430278 6 Cl s 4 -0.195607 1 C py - Vector 24 Occ=0.000000D+00 E= 8.092468D-01 - MO Center= 3.0D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.291300D-01 + MO Center= 7.7D-01, -2.0D+00, 8.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.080539 6 Cl pz 37 -0.997394 6 Cl pz - 31 0.365738 6 Cl px 35 -0.333218 6 Cl px - 29 -0.311554 6 Cl pz 36 -0.287960 6 Cl py - 32 0.272030 6 Cl py 9 -0.226258 1 C pz - 19 0.214107 3 H s 5 0.171001 1 C pz + 32 0.815042 6 Cl py 36 -0.736605 6 Cl py + 33 -0.485522 6 Cl pz 37 0.438539 6 Cl pz + 4 -0.426921 1 C py 31 -0.392670 6 Cl px + 30 -0.364084 6 Cl s 35 0.355074 6 Cl px + 34 0.344400 6 Cl s 5 0.335497 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.096918D-01 - MO Center= 2.9D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.533617D-01 + MO Center= 5.3D-01, -1.4D+00, 5.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.076527 6 Cl px 35 -0.992170 6 Cl px - 33 -0.406789 6 Cl pz 37 0.375490 6 Cl pz - 27 -0.310483 6 Cl px 7 -0.265268 1 C px - 23 -0.209608 5 H s 32 0.181903 6 Cl py - 21 0.177363 4 H s 3 0.176311 1 C px + 33 0.692149 6 Cl pz 31 -0.683006 6 Cl px + 37 -0.639227 6 Cl pz 35 0.630482 6 Cl px + 7 0.623600 1 C px 9 -0.605309 1 C pz + 21 -0.391106 4 H s 3 -0.379924 1 C px + 5 0.315637 1 C pz 6 0.313792 1 C s - Vector 26 Occ=0.000000D+00 E= 8.644512D-01 - MO Center= 2.0D-01, -7.2D-01, 1.6D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.645069D-01 + MO Center= 1.0D+00, -2.6D+00, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.521568 6 Cl py 34 1.336473 6 Cl s - 8 0.997510 1 C py 32 -0.997903 6 Cl py - 30 -0.874734 6 Cl s 35 -0.359652 6 Cl px - 6 -0.348147 1 C s 4 -0.308256 1 C py - 28 0.276706 6 Cl py 37 -0.267651 6 Cl pz + 32 0.754278 6 Cl py 33 0.708060 6 Cl pz + 36 -0.700991 6 Cl py 31 0.686315 6 Cl px + 37 -0.657995 6 Cl pz 35 -0.637790 6 Cl px + 28 -0.218863 6 Cl py 29 -0.205457 6 Cl pz + 27 -0.199146 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.547471D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 8.843922D-01 + MO Center= 2.4D-01, -8.3D-01, 1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.267931 1 C px 9 -0.737307 1 C pz - 3 -0.653765 1 C px 35 -0.557190 6 Cl px - 23 0.473590 5 H s 21 -0.467216 4 H s - 5 0.378564 1 C pz 31 0.352044 6 Cl px - 37 0.326200 6 Cl pz 33 -0.206437 6 Cl pz + 9 -0.782853 1 C pz 7 0.770763 1 C px + 31 0.637381 6 Cl px 35 -0.599371 6 Cl px + 21 -0.489420 4 H s 33 -0.458608 6 Cl pz + 3 -0.447973 1 C px 37 0.430513 6 Cl pz + 5 0.411619 1 C pz 6 0.387057 1 C s - Vector 28 Occ=0.000000D+00 E= 9.784555D-01 - MO Center= -1.1D-01, 3.6D-01, -1.4D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.910365D-01 + MO Center= 6.9D-02, -3.8D-01, -1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.330445 1 C pz 7 0.743580 1 C px - 5 -0.715561 1 C pz 37 -0.539437 6 Cl pz - 19 -0.430608 3 H s 3 -0.412492 1 C px - 33 0.327589 6 Cl pz 21 0.316263 4 H s - 23 0.307601 5 H s 35 -0.301620 6 Cl px + 4 0.863500 1 C py 8 -0.843765 1 C py + 32 0.499045 6 Cl py 36 -0.500566 6 Cl py + 33 -0.356206 6 Cl pz 37 0.356847 6 Cl pz + 30 0.297416 6 Cl s 34 -0.290061 6 Cl s + 3 -0.281717 1 C px 31 -0.239809 6 Cl px center of mass -------------- - x = 0.76358910 y = 0.37358347 z = 1.32015208 + x = 1.41174383 y = 0.39843767 z = 2.26554059 moments of inertia (a.u.) ------------------ - 803.143461485038 -82.176782440515 -73.260923270406 - -82.176782440515 228.632229468003 -272.812575468470 - -73.260923270406 -272.812575468470 650.827027308352 + 2983.380008545224 35.745452047847 -136.051234759248 + 35.745452047847 412.789220601092 -416.576447269531 + -136.051234759248 -416.576447269531 2742.801712134133 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.27 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 + 1 C 6 6.19 1.99 0.43 1.09 1.32 1.35 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.52 0.15 0.38 + 4 H 1 0.67 0.50 0.17 + 5 H 1 0.63 0.20 0.43 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.15 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -120140,19 +85701,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.897775 0.000000 24.796911 - 1 0 1 0 -2.442120 0.000000 14.355389 - 1 0 0 1 -3.707595 0.000000 43.196199 + 1 1 0 0 -4.440751 0.000000 45.665851 + 1 0 1 0 -3.110668 0.000000 13.572029 + 1 0 0 1 -8.533487 0.000000 72.287739 - 2 2 0 0 -22.167707 0.000000 40.273544 - 2 1 1 0 -6.441949 0.000000 47.581820 - 2 1 0 1 -6.299982 0.000000 67.768190 - 2 0 2 0 -39.736630 0.000000 302.840637 - 2 0 1 1 -15.326267 0.000000 145.168175 - 2 0 0 2 -33.084115 0.000000 150.344578 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -24.778728 0.000000 114.111239 + 2 1 1 0 -7.724074 0.000000 -1.666343 + 2 1 0 1 -10.520731 0.000000 175.349996 + 2 0 2 0 -132.338048 0.000000 1282.307322 + 2 0 1 1 -34.796529 0.000000 222.019642 + 2 0 0 2 -45.221928 0.000000 333.901151 NWChem Gradients Module ----------------------- @@ -120169,58 +85727,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.130965 1.273924 -0.012622 -0.003590 -0.001977 -0.007990 - 2 F 1.767071 4.590578 3.954754 0.002320 0.008028 0.006297 - 3 H 0.693679 2.306291 1.607860 0.002236 -0.001731 0.002776 - 4 H 0.732695 1.678370 -1.805033 0.000513 0.000239 -0.000090 - 5 H -2.161127 1.303470 -0.088560 -0.000931 -0.000054 0.000498 - 6 Cl 0.612578 -2.346558 0.468522 -0.000547 -0.004506 -0.001491 + 1 C -0.521228 0.754916 -1.226437 0.085892 -0.067278 -0.002710 + 2 F 1.885173 9.746753 4.851063 0.000050 0.000160 0.000133 + 3 H 0.368959 3.772804 0.925639 0.018665 0.068200 0.032227 + 4 H 0.755978 0.990347 -2.713721 -0.030043 0.013916 0.020610 + 5 H -3.383428 -0.090156 -2.817080 -0.075731 -0.011994 -0.052589 + 6 Cl 2.005009 -4.903014 2.387762 0.001166 -0.003004 0.002329 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 9 energy= -595.652298 - string: sum0,sum0_old= 2.3974619725157124E-002 2.3919654629119907E-002 2 F 2.5000000000000001E-002 3 - string: gmax,grms,xrms,xmax= 4.8152935838771345E-002 1.1540898223553852E-002 3.9184754466172486E-003 3.1977110933320965E-002 - string: switching to damped Verlet, stepsize= 0.10000000000000001 -@zts 8 0.003918 0.031977 -595.7626426 -595.6384511 -595.6466434 -595.6384511 -595.6813458 264.7 - string: Path Energy # 8 - string: 1 -595.76264263441408 - string: 2 -595.75753360989927 - string: 3 -595.73145560362502 - string: 4 -595.68293230301094 - string: 5 -595.64554656091673 - string: 6 -595.63845105668486 - string: 7 -595.64507064042584 - string: 8 -595.65088460733068 - string: 9 -595.65229774133104 - string: 10 -595.64664337884915 - string: iteration # 9 - string: Damped Verlet step, stepsize= 0.10000000000000001 - string: running bead 2 + string: finished bead 7 energy= -595.241563 + string: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.51786243 0.74055277 -1.22685070 2.000 + 2 2.29562347 11.00377580 5.68518074 1.720 + 3 0.50082731 4.18588597 1.20174342 1.300 + 4 0.70597991 1.03149869 -2.82548981 1.300 + 5 -3.71194028 -0.20558595 -3.36359502 1.300 + 6 2.42159048 -5.84024749 3.09022907 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 26, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 24, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 162.642 angstrom**2 + molecular volume = 97.304 angstrom**3 + G(cav/disp) = 1.673 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -120229,31 +85796,6 @@ string: finished bead 9 energy= -595.652298 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24536515 2.29995606 0.02170598 2.000 - 2 -0.42491137 4.96094527 0.36744763 1.720 - 3 0.80624906 1.78853195 1.67734203 1.300 - 4 0.77215498 1.75176120 -1.68216295 1.300 - 5 -2.06956200 1.35315980 -0.01499263 1.300 - 6 0.58795813 -3.41153003 0.29723030 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 171 ) 171 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 136 ) 136 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.766 angstrom**2 - molecular volume = 55.403 angstrom**3 - G(cav/disp) = 1.309 kcal/mol ...... end of -cosmo- initialization ...... @@ -120297,7 +85839,7 @@ string: finished bead 9 energy= -595.652298 F-CH3-Cl- NEB calculations - Starting SCF solution at 264.7s + Starting SCF solution at 264.8s @@ -120310,283 +85852,276 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.683D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7575309222 6.40D-05 2.14D-05 259.7 - 2 -595.7575309636 5.85D-06 2.27D-06 259.8 - 3 -595.7575310589 1.58D-06 7.57D-07 259.9 - 4 -595.7575310405 3.26D-07 1.08D-07 259.9 + 1 -595.1540052441 4.96D-02 1.39D-02 264.8 + 2 -595.1544524289 3.77D-03 2.47D-03 264.9 + 3 -595.1544631812 1.66D-03 1.04D-03 265.2 + 4 -595.1544653044 7.93D-04 7.26D-04 265.5 + 5 -595.1544661862 2.84D-04 1.85D-04 265.8 + 6 -595.1544662144 8.40D-05 5.93D-05 266.2 + 7 -595.1544662191 3.44D-05 2.22D-05 266.4 + 8 -595.1544662211 1.29D-05 1.00D-05 266.7 + 9 -595.1544662379 5.79D-06 3.78D-06 266.9 + 10 -595.1544662049 2.16D-06 1.58D-06 267.1 + 11 -595.1544662193 1.06D-06 6.17D-07 267.3 + 12 -595.1544662121 5.27D-07 4.12D-07 267.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7575310405 - (electrostatic) solvation energy = 595.7575310405 (******** kcal/mol) + sol phase energy = -595.1544662121 + (electrostatic) solvation energy = 595.1544662121 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.757531040480 - One-electron energy = -1003.228646054457 - Two-electron energy = 319.045681389389 - Nuclear repulsion energy = 81.884322821024 - COSMO energy = 6.541110803564 + Total SCF energy = -595.154466212057 + One-electron energy = -919.193188622570 + Two-electron energy = 278.713134045751 + Nuclear repulsion energy = 39.194193752542 + COSMO energy = 6.131394612221 - Time for solution = 0.3s + Time for solution = 2.6s Final eigenvalues ----------------- 1 - 1 -103.9722 - 2 -26.1088 - 3 -11.2222 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5371 - 9 -0.9469 - 10 -0.9233 - 11 -0.6628 - 12 -0.6532 - 13 -0.6212 - 14 -0.5025 - 15 -0.5017 - 16 -0.3625 - 17 -0.3624 - 18 -0.3589 - 19 0.3031 - 20 0.3420 - 21 0.3646 - 22 0.3878 - 23 0.7440 - 24 0.8688 - 25 0.8728 - 26 0.8828 - 27 0.9593 - 28 0.9627 + 1 -103.9780 + 2 -25.7450 + 3 -11.3613 + 4 -10.3676 + 5 -7.8305 + 6 -7.8305 + 7 -7.8305 + 8 -1.1931 + 9 -0.9464 + 10 -0.8919 + 11 -0.5078 + 12 -0.3894 + 13 -0.3685 + 14 -0.3685 + 15 -0.3684 + 16 -0.3020 + 17 -0.3020 + 18 -0.3020 + 19 -0.0927 + 20 0.0385 + 21 0.0495 + 22 0.3076 + 23 0.7293 + 24 0.8570 + 25 0.8663 + 26 0.8666 + 27 0.9004 + 28 0.9536 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.468558D-01 - MO Center= 2.0D-01, -1.0D+00, 1.3D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-1.193118D+00 + MO Center= 1.2D+00, 5.8D+00, 3.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.483460 6 Cl s 30 0.479042 6 Cl s - 26 -0.400888 6 Cl s 6 0.275020 1 C s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 10 Occ=2.000000D+00 E=-9.232581D-01 - MO Center= -1.6D-02, 5.2D-01, 6.8D-02, r^2= 3.1D+00 + Vector 9 Occ=2.000000D+00 E=-9.463653D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.500851 1 C s 34 -0.293530 6 Cl s - 30 -0.278224 6 Cl s 15 -0.246865 2 F s - 26 0.235802 6 Cl s 2 0.183966 1 C s - 1 -0.173533 1 C s + 34 0.565206 6 Cl s 30 0.554670 6 Cl s + 26 -0.465347 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.627593D-01 - MO Center= -1.7D-01, 1.9D+00, 1.2D-01, r^2= 1.3D+00 + Vector 10 Occ=2.000000D+00 E=-8.918982D-01 + MO Center= -2.8D-02, 4.6D-01, -9.9D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.331984 2 F pz 14 0.308725 2 F pz - 5 0.224049 1 C pz 16 0.222213 2 F px - 9 0.208378 1 C pz 12 0.205893 2 F px + 6 0.596566 1 C s 2 0.241051 1 C s + 21 0.233009 4 H s 1 -0.204663 1 C s - Vector 12 Occ=2.000000D+00 E=-6.532152D-01 - MO Center= -2.1D-01, 2.0D+00, 6.0D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-5.077799D-01 + MO Center= -4.2D-01, 4.3D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.366538 2 F px 12 0.340070 2 F px - 18 -0.224038 2 F pz 7 0.220478 1 C px - 3 0.212270 1 C px 14 -0.207799 2 F pz + 6 0.472206 1 C s 5 0.312753 1 C pz + 3 -0.261185 1 C px 9 0.259804 1 C pz + 7 -0.224043 1 C px 21 -0.217560 4 H s + 22 -0.198572 4 H s - Vector 13 Occ=2.000000D+00 E=-6.212331D-01 - MO Center= -1.7D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-3.893808D-01 + MO Center= -6.6D-01, 5.7D-01, -7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.462043 2 F py 13 0.389563 2 F py - 4 -0.266374 1 C py 18 0.174175 2 F pz - 14 0.152600 2 F pz + 24 0.347620 5 H s 9 -0.264395 1 C pz + 20 -0.264810 3 H s 7 -0.254921 1 C px + 8 -0.212330 1 C py 5 -0.195098 1 C pz + 3 -0.187743 1 C px 23 0.167909 5 H s + 4 -0.152612 1 C py - Vector 14 Occ=2.000000D+00 E=-5.025035D-01 - MO Center= -3.0D-01, 1.6D+00, 2.6D-02, r^2= 1.7D+00 + Vector 13 Occ=2.000000D+00 E=-3.684840D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.424278 2 F px 12 0.355301 2 F px - 3 -0.304618 1 C px 24 0.248143 5 H s - 23 0.225543 5 H s 7 -0.163739 1 C px - 22 -0.161168 4 H s + 35 0.466774 6 Cl px 31 0.442685 6 Cl px + 37 -0.345956 6 Cl pz 33 -0.328110 6 Cl pz + 27 -0.211813 6 Cl px 29 0.156991 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-5.017257D-01 - MO Center= 8.0D-03, 1.7D+00, 1.5D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.684706D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.419161 2 F pz 14 0.351667 2 F pz - 5 -0.302996 1 C pz 19 -0.216909 3 H s - 20 -0.207372 3 H s 22 0.191525 4 H s - 21 0.172995 4 H s 9 -0.172082 1 C pz + 37 0.404802 6 Cl pz 33 0.383865 6 Cl pz + 35 0.324175 6 Cl px 31 0.307422 6 Cl px + 36 0.265242 6 Cl py 32 0.251691 6 Cl py + 29 -0.183674 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.625267D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-3.684221D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580181 6 Cl pz 33 0.548994 6 Cl pz - 29 -0.262805 6 Cl pz + 36 0.516577 6 Cl py 32 0.489529 6 Cl py + 37 -0.236293 6 Cl pz 28 -0.234269 6 Cl py + 33 -0.223790 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.623524D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.020081D-01 + MO Center= 1.2D+00, 5.8D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.581182 6 Cl px 31 0.550304 6 Cl px - 27 -0.263392 6 Cl px + 17 0.486382 2 F py 18 0.392241 2 F pz + 13 0.375540 2 F py 14 0.302854 2 F pz + 16 0.187226 2 F px - Vector 18 Occ=2.000000D+00 E=-3.589187D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.020015D-01 + MO Center= 1.2D+00, 5.8D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575273 6 Cl py 32 0.552462 6 Cl py - 28 -0.263574 6 Cl py + 18 0.520163 2 F pz 14 0.401630 2 F pz + 17 -0.350785 2 F py 13 -0.270849 2 F py + 16 -0.178468 2 F px - Vector 19 Occ=0.000000D+00 E= 3.030629D-01 - MO Center= -3.9D-02, 9.8D-01, 1.0D-01, r^2= 2.9D+00 + Vector 18 Occ=2.000000D+00 E=-3.020013D-01 + MO Center= 1.2D+00, 5.8D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.842962 1 C s 20 -1.173985 3 H s - 22 -0.945146 4 H s 24 -0.938562 5 H s - 8 -0.892973 1 C py 15 0.271370 2 F s - 4 -0.210399 1 C py 7 0.179391 1 C px + 16 0.598804 2 F px 12 0.462351 2 F px + 17 -0.256622 2 F py 13 -0.198144 2 F py - Vector 20 Occ=0.000000D+00 E= 3.420274D-01 - MO Center= -2.1D-01, 1.0D+00, -2.7D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E=-9.273946D-02 + MO Center= -3.9D-01, 1.3D+00, -1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.066550 1 C s 22 -1.017169 4 H s - 24 -0.909696 5 H s 9 -0.830448 1 C pz - 20 0.782645 3 H s 7 -0.477574 1 C px - 15 -0.399301 2 F s 8 0.339399 1 C py - 17 0.336889 2 F py 5 -0.184486 1 C pz + 20 0.587014 3 H s 24 0.408257 5 H s + 6 -0.313937 1 C s 19 0.247997 3 H s + 23 0.154872 5 H s - Vector 21 Occ=0.000000D+00 E= 3.646040D-01 - MO Center= -3.7D-01, 8.4D-01, -3.7D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 3.850432D-02 + MO Center= -2.2D-01, 6.4D-01, -4.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.505490 5 H s 22 1.412174 4 H s - 7 -1.191664 1 C px 9 0.639867 1 C pz - 3 -0.285552 1 C px 8 -0.161255 1 C py - 16 0.158508 2 F px 5 0.154648 1 C pz + 8 0.659372 1 C py 4 0.403632 1 C py + 20 -0.368342 3 H s - Vector 22 Occ=0.000000D+00 E= 3.877847D-01 - MO Center= 2.2D-01, 1.1D+00, 5.7D-01, r^2= 2.2D+00 + Vector 21 Occ=0.000000D+00 E= 4.949868D-02 + MO Center= -9.1D-01, 3.2D-01, -1.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.535338 3 H s 9 -0.945144 1 C pz - 6 -0.866689 1 C s 8 -0.634775 1 C py - 15 0.536008 2 F s 7 -0.447048 1 C px - 22 -0.417549 4 H s 17 -0.414612 2 F py - 24 -0.381937 5 H s 5 -0.206026 1 C pz + 24 0.619608 5 H s 7 0.490994 1 C px + 9 0.350343 1 C pz 3 0.314927 1 C px + 20 -0.233518 3 H s 5 0.220017 1 C pz + 23 0.189673 5 H s - Vector 23 Occ=0.000000D+00 E= 7.440089D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 + Vector 22 Occ=0.000000D+00 E= 3.075581D-01 + MO Center= 3.9D-01, 5.5D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.745113 6 Cl s 34 -1.609421 6 Cl s - 26 -0.416599 6 Cl s 6 -0.397265 1 C s - 4 -0.258725 1 C py 32 -0.197632 6 Cl py - 20 0.187284 3 H s 36 0.177776 6 Cl py - 8 0.150324 1 C py + 22 1.998608 4 H s 6 -1.307331 1 C s + 9 0.849400 1 C pz 7 -0.648486 1 C px + 5 0.217800 1 C pz 3 -0.178358 1 C px + 8 -0.163284 1 C py - Vector 24 Occ=0.000000D+00 E= 8.688249D-01 - MO Center= 2.6D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 7.292619D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.835544 6 Cl pz 31 0.809966 6 Cl px - 37 0.772316 6 Cl pz 35 -0.749090 6 Cl px - 9 0.360970 1 C pz 7 -0.345929 1 C px - 21 0.247905 4 H s 29 0.242838 6 Cl pz - 27 -0.235373 6 Cl px 23 -0.160973 5 H s + 30 1.856822 6 Cl s 34 -1.712344 6 Cl s + 26 -0.443321 6 Cl s - Vector 25 Occ=0.000000D+00 E= 8.727920D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.570189D-01 + MO Center= 1.1D+00, -2.7D+00, 1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.856491 6 Cl px 33 0.805569 6 Cl pz - 35 -0.793393 6 Cl px 37 -0.747177 6 Cl pz - 9 -0.346170 1 C pz 7 -0.337281 1 C px - 27 -0.248762 6 Cl px 29 -0.233910 6 Cl pz - 23 -0.199479 5 H s 19 0.178506 3 H s + 32 0.915844 6 Cl py 36 -0.846444 6 Cl py + 33 -0.559484 6 Cl pz 37 0.517065 6 Cl pz + 31 -0.452299 6 Cl px 35 0.418046 6 Cl px + 4 -0.283289 1 C py 9 -0.268414 1 C pz + 28 -0.266215 6 Cl py 5 0.234817 1 C pz - Vector 26 Occ=0.000000D+00 E= 8.827909D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.662851D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.027238 6 Cl py 36 -0.924545 6 Cl py - 4 -0.505275 1 C py 8 0.380616 1 C py - 6 -0.340443 1 C s 28 -0.300065 6 Cl py - 33 0.228509 6 Cl pz 20 0.215752 3 H s - 37 -0.216517 6 Cl pz 19 0.167359 3 H s + 31 0.924261 6 Cl px 35 -0.858570 6 Cl px + 33 -0.828927 6 Cl pz 37 0.770006 6 Cl pz + 27 -0.268234 6 Cl px 29 0.240567 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.593286D-01 - MO Center= -1.6D-01, 1.0D+00, -1.1D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.666141D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.193331 1 C pz 7 0.800745 1 C px - 5 -0.635243 1 C pz 19 -0.513365 3 H s - 3 -0.436323 1 C px 23 0.306425 5 H s - 37 -0.306043 6 Cl pz 33 0.304337 6 Cl pz - 21 0.237615 4 H s 31 0.194522 6 Cl px + 32 0.770321 6 Cl py 33 0.717130 6 Cl pz + 36 -0.715687 6 Cl py 31 0.671150 6 Cl px + 37 -0.666267 6 Cl pz 35 -0.623547 6 Cl px + 28 -0.223547 6 Cl py 29 -0.208111 6 Cl pz + 27 -0.194767 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.627488D-01 - MO Center= -5.7D-02, 9.6D-01, 1.3D-01, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.003780D-01 + MO Center= -2.8D-01, 2.3D-01, -4.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.100629 1 C px 9 -0.758718 1 C pz - 3 -0.612780 1 C px 21 -0.482374 4 H s - 23 0.442218 5 H s 5 0.421642 1 C pz - 35 -0.335941 6 Cl px 31 0.332845 6 Cl px - 37 0.235755 6 Cl pz 33 -0.234060 6 Cl pz + 9 0.998714 1 C pz 7 -0.902037 1 C px + 21 0.598391 4 H s 3 0.579013 1 C px + 5 -0.561162 1 C pz 6 -0.431341 1 C s + 22 0.283505 4 H s 31 -0.180435 6 Cl px + 32 0.177328 6 Cl py 35 0.170423 6 Cl px + + Vector 28 Occ=0.000000D+00 E= 9.535705D-01 + MO Center= -1.1D-01, 2.4D-02, -4.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.912010 1 C py 8 -0.793225 1 C py + 3 -0.440821 1 C px 7 0.405288 1 C px + 32 0.296450 6 Cl py 36 -0.287153 6 Cl py + 5 -0.247271 1 C pz 9 0.211897 1 C pz + 33 -0.208094 6 Cl pz 37 0.201533 6 Cl pz center of mass -------------- - x = 0.13115097 y = 0.10847774 z = 0.25532739 + x = 1.73290427 y = 0.27199374 z = 2.84563641 moments of inertia (a.u.) ------------------ - 952.233134718808 117.949050556304 -0.855839252709 - 117.949050556304 27.477098462844 2.105401882253 - -0.855839252709 2.105401882253 966.010209365120 + 3941.661509475886 48.148208256335 -188.225428784654 + 48.148208256335 544.154955596044 -495.931412711146 + -188.225428784654 -495.931412711146 3629.233893456973 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 6.17 1.99 0.45 1.03 1.38 1.32 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.49 0.21 + 5 H 1 0.70 0.18 0.52 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -120595,19 +86130,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.497724 0.000000 4.207737 - 1 0 1 0 2.246434 0.000000 5.345686 - 1 0 0 1 -0.426742 0.000000 8.470366 + 1 1 0 0 -5.111075 0.000000 56.215342 + 1 0 1 0 -2.759335 0.000000 9.204890 + 1 0 0 1 -9.932979 0.000000 91.352075 - 2 2 0 0 -20.576546 0.000000 13.392330 - 2 1 1 0 2.742973 0.000000 -56.462674 - 2 1 0 1 -0.069406 0.000000 1.618246 - 2 0 2 0 -40.160799 0.000000 459.191276 - 2 0 1 1 0.376363 0.000000 -0.499701 - 2 0 0 2 -20.259115 0.000000 8.363239 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -28.282722 0.000000 163.255517 + 2 1 1 0 -9.631329 0.000000 -11.794238 + 2 1 0 1 -16.417907 0.000000 259.579517 + 2 0 2 0 -165.548234 0.000000 1691.510486 + 2 0 1 1 -42.230273 0.000000 253.571238 + 2 0 0 2 -56.848227 0.000000 483.005615 NWChem Gradients Module ----------------------- @@ -120624,2709 +86156,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.245365 2.299956 0.021706 -0.007618 0.005487 -0.011718 - 2 F -0.424911 4.960945 0.367448 0.011224 -0.003174 0.018153 - 3 H 0.806249 1.788532 1.677342 -0.001818 0.015536 0.002848 - 4 H 0.772155 1.751761 -1.682163 0.002157 -0.012513 -0.006519 - 5 H -2.069562 1.353160 -0.014993 -0.003296 -0.012470 -0.003138 - 6 Cl 0.587958 -3.411530 0.297230 -0.000650 0.007135 0.000374 + 1 C -0.517862 0.740553 -1.226851 0.055831 -0.048557 0.012237 + 2 F 2.295623 11.003776 5.685181 0.000028 0.000064 0.000070 + 3 H 0.500827 4.185886 1.201743 0.010855 0.048828 0.022746 + 4 H 0.705980 1.031499 -2.825490 -0.007121 0.010255 0.010789 + 5 H -3.711940 -0.205586 -3.363595 -0.059612 -0.010251 -0.046218 + 6 Cl 2.421590 -5.840247 3.090229 0.000019 -0.000338 0.000377 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.36 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.36 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 2 energy= -595.757531 - string: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.23901909 2.22035208 0.01997926 2.000 - 2 -0.13834107 4.99192086 0.88221990 1.720 - 3 0.80644985 1.78861118 1.67741173 1.300 - 4 0.75549767 1.75025694 -1.74639155 1.300 - 5 -2.11767991 1.34561651 -0.05254372 1.300 - 6 0.62150320 -3.15904072 0.35869175 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 171 ) 171 - 2 ( 24, 371 ) 371 - 3 ( 10, 121 ) 121 - 4 ( 10, 149 ) 149 - 5 ( 14, 140 ) 140 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.926 angstrom**2 - molecular volume = 55.454 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 265.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 265.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7313946649 8.08D-04 2.14D-04 260.5 - 2 -595.7313946986 2.22D-05 9.46D-06 260.6 - 3 -595.7313946242 1.01D-06 3.64D-07 260.7 - 4 -595.7313943633 1.31D-06 4.68D-07 260.8 - 5 -595.7313942904 9.29D-07 2.64D-07 260.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7313942904 - (electrostatic) solvation energy = 595.7313942904 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.731394290423 - One-electron energy = -1004.086899826439 - Two-electron energy = 319.631147035264 - Nuclear repulsion energy = 82.140815483795 - COSMO energy = 6.583543016957 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9724 - 2 -26.0845 - 3 -11.2285 - 4 -10.3614 - 5 -7.8242 - 6 -7.8241 - 7 -7.8241 - 8 -1.4909 - 9 -0.9508 - 10 -0.9179 - 11 -0.6477 - 12 -0.6222 - 13 -0.5762 - 14 -0.5079 - 15 -0.4965 - 16 -0.3631 - 17 -0.3629 - 18 -0.3571 - 19 0.2767 - 20 0.3078 - 21 0.3584 - 22 0.3830 - 23 0.7425 - 24 0.8662 - 25 0.8734 - 26 0.8991 - 27 0.9629 - 28 0.9691 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.490905D+00 - MO Center= -7.5D-02, 2.5D+00, 4.4D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.782710 2 F s 10 -0.246678 2 F s - 11 0.235273 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.507511D-01 - MO Center= 2.1D-01, -9.3D-01, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.474902 6 Cl s 34 0.477048 6 Cl s - 26 -0.397085 6 Cl s 6 0.285325 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.179348D-01 - MO Center= 9.5D-03, 4.5D-01, 9.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.511978 1 C s 34 -0.305314 6 Cl s - 30 -0.284195 6 Cl s 26 0.242017 6 Cl s - 15 -0.215121 2 F s 2 0.184998 1 C s - 1 -0.175173 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.476532D-01 - MO Center= -9.4D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.253675 1 C pz 17 -0.244607 2 F py - 18 0.221775 2 F pz 13 -0.217189 2 F py - 9 0.207173 1 C pz 14 0.206204 2 F pz - 16 0.171412 2 F px 19 0.160577 3 H s - 12 0.157808 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.222473D-01 - MO Center= -1.3D-01, 1.9D+00, 1.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.342618 2 F px 12 0.314034 2 F px - 7 0.239476 1 C px 3 0.231322 1 C px - 18 -0.205816 2 F pz 14 -0.188661 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.761678D-01 - MO Center= -6.9D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.353902 2 F pz 17 0.340352 2 F py - 14 0.304767 2 F pz 13 0.283053 2 F py - 4 -0.226215 1 C py 8 -0.168278 1 C py - 16 0.156453 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.079296D-01 - MO Center= -1.7D-01, 1.8D+00, 8.6D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.395378 2 F px 12 0.334852 2 F px - 3 -0.249524 1 C px 18 -0.220045 2 F pz - 24 0.212459 5 H s 22 -0.209760 4 H s - 23 0.188187 5 H s 14 -0.186196 2 F pz - 21 -0.184751 4 H s - - Vector 15 Occ=2.000000D+00 E=-4.964555D-01 - MO Center= 9.7D-03, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.306465 2 F pz 17 0.292431 2 F py - 14 -0.261283 2 F pz 13 0.240851 2 F py - 5 0.239191 1 C pz 19 0.219370 3 H s - 16 -0.210663 2 F px 12 -0.178625 2 F px - 20 0.169849 3 H s 9 0.156789 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.631395D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.546641 6 Cl pz 33 0.517020 6 Cl pz - 29 -0.247527 6 Cl pz 35 0.187425 6 Cl px - 31 0.177361 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.628596D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.550929 6 Cl px 31 0.521356 6 Cl px - 27 -0.249556 6 Cl px 37 -0.184406 6 Cl pz - 33 -0.174414 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.570670D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572714 6 Cl py 32 0.547023 6 Cl py - 28 -0.261045 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.766830D-01 - MO Center= -6.8D-02, 1.4D+00, 1.6D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.883743 3 H s 8 0.828813 1 C py - 15 -0.440279 2 F s 17 0.388336 2 F py - 9 -0.370712 1 C pz 4 0.343273 1 C py - 7 -0.325635 1 C px 13 0.220417 2 F py - 6 -0.204510 1 C s 18 0.173435 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.077924D-01 - MO Center= -2.4D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.139876 1 C s 22 -1.270681 4 H s - 24 -1.219861 5 H s 20 -0.646151 3 H s - 8 -0.395564 1 C py 9 -0.319032 1 C pz - 1 -0.168126 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.584245D-01 - MO Center= -3.7D-01, 8.4D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.460849 5 H s 22 1.398984 4 H s - 7 -1.150266 1 C px 9 0.659465 1 C pz - 3 -0.281012 1 C px 5 0.161972 1 C pz - 8 -0.162673 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.829987D-01 - MO Center= 2.7D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.834107 3 H s 9 -1.200228 1 C pz - 7 -0.652272 1 C px 6 -0.635080 1 C s - 22 -0.614217 4 H s 24 -0.615010 5 H s - 8 -0.402398 1 C py 15 0.332784 2 F s - 17 -0.290508 2 F py 5 -0.245108 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.424816D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.741781 6 Cl s 34 -1.598504 6 Cl s - 26 -0.417582 6 Cl s 6 -0.329440 1 C s - 4 -0.248339 1 C py 32 -0.219824 6 Cl py - 36 0.209737 6 Cl py 8 0.179042 1 C py - 20 0.170696 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.661891D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.899133 6 Cl px 35 -0.827163 6 Cl px - 33 -0.721092 6 Cl pz 37 0.663482 6 Cl pz - 7 -0.396325 1 C px 9 0.336297 1 C pz - 27 -0.261617 6 Cl px 21 0.247898 4 H s - 29 0.209810 6 Cl pz 23 -0.201216 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.734430D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.919807 6 Cl pz 37 -0.853068 6 Cl pz - 31 0.736785 6 Cl px 35 -0.682272 6 Cl px - 9 -0.469041 1 C pz 7 -0.347660 1 C px - 29 -0.267094 6 Cl pz 20 0.244248 3 H s - 27 -0.214008 6 Cl px 19 0.202029 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.990629D-01 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.083275 6 Cl py 36 -0.974364 6 Cl py - 4 -0.448713 1 C py 8 0.342185 1 C py - 28 -0.315909 6 Cl py 6 -0.262749 1 C s - 20 0.173737 3 H s 19 0.162880 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.629143D-01 - MO Center= -1.6D-01, 9.3D-01, -1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.216414 1 C pz 7 0.847949 1 C px - 5 -0.633371 1 C pz 19 -0.469561 3 H s - 3 -0.464454 1 C px 37 -0.329850 6 Cl pz - 23 0.320933 5 H s 33 0.321997 6 Cl pz - 21 0.233013 4 H s 35 -0.218816 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.691277D-01 - MO Center= -5.1D-02, 8.6D-01, 1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.036319 1 C px 9 -0.764752 1 C pz - 3 -0.596535 1 C px 21 -0.483334 4 H s - 5 0.434652 1 C pz 23 0.431724 5 H s - 35 -0.382862 6 Cl px 31 0.370720 6 Cl px - 37 0.273516 6 Cl pz 33 -0.265745 6 Cl pz - - - center of mass - -------------- - x = 0.22722885 y = 0.23100814 z = 0.42644980 - - moments of inertia (a.u.) - ------------------ - 898.669781972191 91.851718459425 1.120031551415 - 91.851718459425 29.400802614655 -37.652180062384 - 1.120031551415 -37.652180062384 902.758183978302 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.50 1.06 1.32 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.05 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.638061 0.000000 7.330638 - 1 0 1 0 1.833246 0.000000 9.430193 - 1 0 0 1 -0.718536 0.000000 14.036091 - - 2 2 0 0 -20.472100 0.000000 12.787257 - 2 1 1 0 2.256099 0.000000 -42.861390 - 2 1 0 1 -0.092941 0.000000 2.807324 - 2 0 2 0 -39.678892 0.000000 431.578608 - 2 0 1 1 -0.580776 0.000000 20.511742 - 2 0 0 2 -20.427857 0.000000 15.060773 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.239019 2.220352 0.019979 0.012893 -0.017330 -0.023222 - 2 F -0.138341 4.991921 0.882220 0.022306 0.022517 0.043464 - 3 H 0.806450 1.788611 1.677412 -0.028927 0.027077 0.001240 - 4 H 0.755498 1.750257 -1.746392 0.003015 -0.022767 -0.015726 - 5 H -2.117680 1.345617 -0.052544 -0.008304 -0.022840 -0.006823 - 6 Cl 0.621503 -3.159041 0.358692 -0.000983 0.013344 0.001066 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 3 energy= -595.731394 - string: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21305635 1.98538945 -0.00003386 2.000 - 2 0.09875483 5.08811674 1.30755740 1.720 - 3 0.80346348 1.88934277 1.69866904 1.300 - 4 0.77192044 1.72285211 -1.78351331 1.300 - 5 -2.15497904 1.31607919 -0.06049578 1.300 - 6 0.60519259 -3.03403840 0.35054372 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 169 ) 169 - 2 ( 24, 387 ) 387 - 3 ( 8, 108 ) 108 - 4 ( 10, 151 ) 151 - 5 ( 14, 144 ) 144 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.476 angstrom**2 - molecular volume = 55.105 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 266.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 266.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.927D+04 #integrals = 1.746D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6828889741 7.59D-04 3.19D-04 261.5 - 2 -595.6828895847 1.62D-05 6.29D-06 261.6 - 3 -595.6828892844 1.30D-06 7.58D-07 261.7 - 4 -595.6828894392 1.22D-06 6.31D-07 261.7 - 5 -595.6828892699 1.10D-06 5.84D-07 261.8 - 6 -595.6828893861 1.04D-06 5.36D-07 261.8 - 7 -595.6828892382 8.39D-07 4.97D-07 261.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6828892382 - (electrostatic) solvation energy = 595.6828892382 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.682889238169 - One-electron energy = -1001.936025011073 - Two-electron energy = 318.782849693838 - Nuclear repulsion energy = 80.892988209290 - COSMO energy = 6.577297869775 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9783 - 2 -26.0182 - 3 -11.2451 - 4 -10.3674 - 5 -7.8303 - 6 -7.8300 - 7 -7.8300 - 8 -1.4096 - 9 -0.9629 - 10 -0.9207 - 11 -0.6355 - 12 -0.6020 - 13 -0.5004 - 14 -0.4957 - 15 -0.4672 - 16 -0.3678 - 17 -0.3675 - 18 -0.3565 - 19 0.1906 - 20 0.2992 - 21 0.3515 - 22 0.3677 - 23 0.7414 - 24 0.8563 - 25 0.8613 - 26 0.9182 - 27 0.9577 - 28 0.9592 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.409629D+00 - MO Center= 4.9D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.799133 2 F s 10 -0.250121 2 F s - 11 0.237657 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.628622D-01 - MO Center= 1.7D-01, -6.8D-01, 1.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.446931 6 Cl s 34 0.438819 6 Cl s - 26 -0.371408 6 Cl s 6 0.338078 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.206603D-01 - MO Center= 5.0D-02, 1.1D-01, 8.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.492897 1 C s 34 -0.357423 6 Cl s - 30 -0.328144 6 Cl s 26 0.280330 6 Cl s - 2 0.184206 1 C s 1 -0.169891 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.354641D-01 - MO Center= -1.8D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316335 1 C pz 9 0.235708 1 C pz - 19 0.223675 3 H s 17 -0.206914 2 F py - 13 -0.183688 2 F py 3 0.179979 1 C px - 20 0.153771 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.020382D-01 - MO Center= -1.9D-01, 1.1D+00, -1.0D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321704 1 C px 7 0.266801 1 C px - 21 0.210207 4 H s 23 -0.210073 5 H s - 5 -0.188942 1 C pz 9 -0.156996 1 C pz - 16 0.156372 2 F px 22 0.152271 4 H s - 24 -0.152785 5 H s - - Vector 13 Occ=2.000000D+00 E=-5.004300D-01 - MO Center= 3.9D-02, 2.4D+00, 6.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.500168 2 F pz 14 0.425394 2 F pz - 16 0.267990 2 F px 12 0.228240 2 F px - 8 -0.155012 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.956529D-01 - MO Center= 1.2D-02, 2.5D+00, 5.7D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.512216 2 F px 12 0.435748 2 F px - 18 -0.283351 2 F pz 14 -0.240940 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.672152D-01 - MO Center= 6.9D-02, 1.9D+00, 5.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482303 2 F py 13 0.400543 2 F py - 8 -0.182029 1 C py 5 0.154302 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.678042D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.514700 6 Cl pz 33 0.490192 6 Cl pz - 35 0.265343 6 Cl px 31 0.252524 6 Cl px - 29 -0.234321 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.674530D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.515074 6 Cl px 31 0.490936 6 Cl px - 37 -0.261518 6 Cl pz 33 -0.249294 6 Cl pz - 27 -0.234608 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.565280D-01 - MO Center= 3.0D-01, -1.2D+00, 2.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.561870 6 Cl py 32 0.527583 6 Cl py - 28 -0.252194 6 Cl py 17 -0.187919 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.906290D-01 - MO Center= -1.0D-01, 1.3D+00, 9.4D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.695336 1 C py 4 0.414079 1 C py - 17 0.354881 2 F py 15 -0.291645 2 F s - 13 0.226573 2 F py 20 0.218496 3 H s - 18 0.199563 2 F pz 7 -0.159726 1 C px - 6 0.157944 1 C s 36 0.154172 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 2.992208D-01 - MO Center= -2.3D-01, 8.0D-01, -2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.152057 1 C s 24 -1.203622 5 H s - 22 -1.195707 4 H s 20 -0.783371 3 H s - 8 -0.359196 1 C py 9 -0.217095 1 C pz - 1 -0.161445 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.514565D-01 - MO Center= -3.5D-01, 8.1D-01, -4.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.478613 4 H s 24 -1.469149 5 H s - 7 -1.179898 1 C px 9 0.697894 1 C pz - 3 -0.270517 1 C px 5 0.160071 1 C pz - 8 -0.158777 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.677235D-01 - MO Center= 3.0D-01, 9.6D-01, 6.9D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.037495 3 H s 9 -1.314100 1 C pz - 7 -0.747455 1 C px 24 -0.715130 5 H s - 22 -0.710251 4 H s 6 -0.480003 1 C s - 5 -0.238624 1 C pz 8 -0.214176 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.413754D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.749307 6 Cl s 34 -1.601741 6 Cl s - 26 -0.419764 6 Cl s 6 -0.269660 1 C s - 32 -0.257565 6 Cl py 36 0.249503 6 Cl py - 4 -0.201371 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.563411D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.845589 6 Cl px 35 -0.768446 6 Cl px - 33 -0.712507 6 Cl pz 37 0.647930 6 Cl pz - 7 -0.475675 1 C px 9 0.424666 1 C pz - 21 0.283956 4 H s 27 -0.246665 6 Cl px - 23 -0.226401 5 H s 3 0.207119 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.612621D-01 - MO Center= 2.2D-01, -1.1D+00, 9.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.865982 6 Cl pz 37 -0.792512 6 Cl pz - 31 0.708593 6 Cl px 35 -0.648665 6 Cl px - 9 -0.578755 1 C pz 7 -0.451585 1 C px - 20 0.271550 3 H s 19 0.258262 3 H s - 29 -0.252206 6 Cl pz 27 -0.206361 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.182396D-01 - MO Center= 2.5D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.138342 6 Cl py 36 -1.063334 6 Cl py - 28 -0.328917 6 Cl py 4 -0.264041 1 C py - 6 -0.214188 1 C s 21 0.202365 4 H s - 19 0.200359 3 H s 23 0.200163 5 H s - 30 0.188154 6 Cl s 31 -0.187132 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.576543D-01 - MO Center= 5.7D-02, 6.2D-01, -5.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.318629 1 C px 3 -0.728796 1 C px - 35 -0.546991 6 Cl px 31 0.524960 6 Cl px - 23 0.509201 5 H s 9 0.336471 1 C pz - 19 -0.268365 3 H s 24 0.168339 5 H s - 36 -0.157171 6 Cl py 5 -0.153001 1 C pz - - Vector 28 Occ=0.000000D+00 E= 9.592208D-01 - MO Center= -1.9D-01, 5.8D-01, 3.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.373124 1 C pz 5 -0.723642 1 C pz - 37 -0.551624 6 Cl pz 33 0.527896 6 Cl pz - 21 0.494734 4 H s 19 -0.303958 3 H s - 4 0.183276 1 C py 22 0.177504 4 H s - 7 -0.169429 1 C px 20 -0.169756 3 H s - - - center of mass - -------------- - x = 0.28841944 y = 0.28062837 z = 0.53561875 - - moments of inertia (a.u.) - ------------------ - 887.056513897921 65.310900001488 0.666679857214 - 65.310900001488 36.833648050761 -78.891543665943 - 0.666679857214 -78.891543665943 877.682820796015 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.27 - 5 H 1 0.75 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.735043 0.000000 9.319134 - 1 0 1 0 1.151185 0.000000 11.055009 - 1 0 0 1 -1.038216 0.000000 17.581717 - - 2 2 0 0 -20.141798 0.000000 12.471867 - 2 1 1 0 1.614903 0.000000 -29.218933 - 2 1 0 1 -0.204625 0.000000 4.887137 - 2 0 2 0 -41.852395 0.000000 421.412529 - 2 0 1 1 -2.273905 0.000000 41.853088 - 2 0 0 2 -20.661166 0.000000 23.546388 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.213056 1.985389 -0.000034 -0.010159 -0.048156 -0.029880 - 2 F 0.098755 5.088117 1.307557 0.023384 0.030684 0.048085 - 3 H 0.803463 1.889343 1.698669 -0.005659 0.040501 -0.000261 - 4 H 0.771920 1.722852 -1.783513 0.001630 -0.018347 -0.012323 - 5 H -2.154979 1.316079 -0.060496 -0.008203 -0.019390 -0.007333 - 6 Cl 0.605193 -3.034038 0.350544 -0.000993 0.014708 0.001712 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 4 energy= -595.682889 - string: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18439722 1.70856981 -0.01966682 2.000 - 2 0.31281447 5.17762652 1.69541386 1.720 - 3 0.78389724 2.04248965 1.69939849 1.300 - 4 0.78344500 1.70916614 -1.80103691 1.300 - 5 -2.17234285 1.30135406 -0.06062818 1.300 - 6 0.58698195 -2.90893088 0.33882168 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 154 ) 154 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 158 ) 158 - 5 ( 14, 144 ) 144 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.024 angstrom**2 - molecular volume = 54.709 angstrom**3 - G(cav/disp) = 1.305 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 267.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 267.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.758D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6455376350 6.22D-04 3.70D-04 262.5 - 2 -595.6455374808 1.28D-05 8.43D-06 262.6 - 3 -595.6455372874 3.81D-06 1.71D-06 262.7 - 4 -595.6455373788 7.31D-07 2.85D-07 262.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6455373788 - (electrostatic) solvation energy = 595.6455373788 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645537378837 - One-electron energy = -1001.243391371097 - Two-electron energy = 318.616095517252 - Nuclear repulsion energy = 80.482373809107 - COSMO energy = 6.499384665901 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9990 - 2 -25.9210 - 3 -11.2555 - 4 -10.3882 - 5 -7.8513 - 6 -7.8505 - 7 -7.8505 - 8 -1.3285 - 9 -0.9865 - 10 -0.9245 - 11 -0.6325 - 12 -0.6162 - 13 -0.4324 - 14 -0.4308 - 15 -0.4222 - 16 -0.3824 - 17 -0.3821 - 18 -0.3515 - 19 0.1383 - 20 0.2949 - 21 0.3481 - 22 0.3798 - 23 0.7400 - 24 0.8382 - 25 0.8397 - 26 0.9232 - 27 0.9523 - 28 0.9619 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.328499D+00 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812644 2 F s 10 -0.251430 2 F s - 11 0.233991 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.865142D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.458297 6 Cl s 34 0.432331 6 Cl s - 26 -0.376668 6 Cl s 6 0.336049 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.245158D-01 - MO Center= 3.1D-02, 1.0D-01, 4.2D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.505935 1 C s 34 -0.357520 6 Cl s - 30 -0.320907 6 Cl s 26 0.274826 6 Cl s - 2 0.195198 1 C s 1 -0.175412 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.325329D-01 - MO Center= 2.2D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344526 1 C pz 9 0.261438 1 C pz - 19 0.245993 3 H s 3 0.192301 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.161647D-01 - MO Center= -2.1D-01, 8.6D-01, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349157 1 C px 7 0.259621 1 C px - 23 -0.230675 5 H s 21 0.229114 4 H s - 5 -0.202461 1 C pz 24 -0.165344 5 H s - 22 0.163528 4 H s 9 -0.150629 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.324294D-01 - MO Center= 1.7D-01, 1.3D+00, 5.8D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.374147 2 F pz 14 0.309793 2 F pz - 32 0.284002 6 Cl py 36 0.251815 6 Cl py - 16 0.226930 2 F px 8 -0.224230 1 C py - 12 0.187889 2 F px 17 0.159862 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.307898D-01 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.527262 2 F px 12 0.434476 2 F px - 18 -0.333224 2 F pz 14 -0.274658 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.221606D-01 - MO Center= 1.7D-01, 2.0D+00, 7.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.404127 2 F py 13 0.334000 2 F py - 18 -0.296606 2 F pz 14 -0.245330 2 F pz - 16 -0.237712 2 F px 36 0.200660 6 Cl py - 32 0.199447 6 Cl py 12 -0.196569 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.823735D-01 - MO Center= 3.1D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.534225 6 Cl pz 33 0.522361 6 Cl pz - 29 -0.248238 6 Cl pz 35 0.199265 6 Cl px - 31 0.194251 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.820855D-01 - MO Center= 3.1D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.534591 6 Cl px 31 0.523456 6 Cl px - 27 -0.248661 6 Cl px 37 -0.197779 6 Cl pz - 33 -0.193818 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.514997D-01 - MO Center= 2.5D-01, 3.3D-01, 4.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.457851 6 Cl py 32 0.412161 6 Cl py - 17 -0.383019 2 F py 13 -0.305470 2 F py - 28 -0.197450 6 Cl py 18 -0.167744 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.382537D-01 - MO Center= -5.4D-02, 9.4D-01, 7.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.713405 1 C py 4 0.440737 1 C py - 36 0.278745 6 Cl py 17 0.236498 2 F py - 32 0.182027 6 Cl py 18 0.169337 2 F pz - 15 -0.162012 2 F s 13 0.157926 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.949265D-01 - MO Center= -2.9D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.132171 1 C s 24 -1.265955 5 H s - 22 -1.247678 4 H s 20 -0.587404 3 H s - 9 -0.332059 1 C pz 7 -0.189882 1 C px - 1 -0.160257 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.481472D-01 - MO Center= -3.5D-01, 8.0D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.543320 4 H s 24 -1.515282 5 H s - 7 -1.222671 1 C px 9 0.734828 1 C pz - 3 -0.263054 1 C px 8 -0.166163 1 C py - 5 0.157613 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.797615D-01 - MO Center= 3.6D-01, 1.0D+00, 8.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.128855 3 H s 9 -1.290869 1 C pz - 7 -0.736609 1 C px 24 -0.643355 5 H s - 22 -0.625342 4 H s 6 -0.595774 1 C s - 8 -0.245007 1 C py 5 -0.221456 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.400278D-01 - MO Center= 3.5D-01, -1.8D+00, 2.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743437 6 Cl s 34 -1.612148 6 Cl s - 26 -0.414233 6 Cl s 32 -0.335061 6 Cl py - 36 0.301457 6 Cl py 6 -0.211066 1 C s - 4 -0.158055 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.381510D-01 - MO Center= 1.6D-01, -9.8D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.079029 6 Cl pz 37 -0.966321 6 Cl pz - 9 -0.709176 1 C pz 29 -0.315358 6 Cl pz - 5 0.312512 1 C pz 21 -0.285178 4 H s - 19 0.227513 3 H s 22 -0.183981 4 H s - 20 0.156260 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.397156D-01 - MO Center= 2.7D-01, -9.6D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.063081 6 Cl px 35 -0.953500 6 Cl px - 7 -0.679934 1 C px 27 -0.310572 6 Cl px - 3 0.306172 1 C px 23 -0.301997 5 H s - 24 -0.195998 5 H s 32 0.194179 6 Cl py - 36 -0.175176 6 Cl py 19 0.171263 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.231815D-01 - MO Center= 1.7D-01, -9.2D-01, 7.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.173640 6 Cl py 32 1.120560 6 Cl py - 34 -0.478239 6 Cl s 30 0.435453 6 Cl s - 8 -0.319796 1 C py 21 0.316754 4 H s - 28 -0.317492 6 Cl py 23 0.305471 5 H s - 9 0.290304 1 C pz 7 0.187771 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.522710D-01 - MO Center= 9.5D-02, 3.7D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.228124 1 C px 3 -0.640387 1 C px - 35 -0.610499 6 Cl px 9 -0.554383 1 C pz - 31 0.555179 6 Cl px 23 0.440298 5 H s - 21 -0.388401 4 H s 5 0.287670 1 C pz - 37 0.286336 6 Cl pz 33 -0.261018 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.618847D-01 - MO Center= -1.0D-01, 2.5D-01, -8.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.277316 1 C pz 5 -0.661828 1 C pz - 37 -0.594965 6 Cl pz 7 0.586851 1 C px - 33 0.540411 6 Cl pz 19 -0.417753 3 H s - 3 -0.334683 1 C px 35 -0.289047 6 Cl px - 31 0.269507 6 Cl px 21 0.253191 4 H s - - - center of mass - -------------- - x = 0.34274979 y = 0.32236274 z = 0.63282154 - - moments of inertia (a.u.) - ------------------ - 879.107991749733 40.227853929118 -2.163210066664 - 40.227853929118 49.388296860131 -118.145609759513 - -2.163210066664 -118.145609759513 854.128808743645 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.67 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.844371 0.000000 11.082639 - 1 0 1 0 -0.030781 0.000000 12.451242 - 1 0 0 1 -1.491654 0.000000 20.738426 - - 2 2 0 0 -19.840827 0.000000 12.889357 - 2 1 1 0 0.469977 0.000000 -16.227781 - 2 1 0 1 -0.513770 0.000000 8.228752 - 2 0 2 0 -44.918809 0.000000 411.424089 - 2 0 1 1 -5.042025 0.000000 62.360848 - 2 0 0 2 -21.473407 0.000000 33.959141 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.184397 1.708570 -0.019667 -0.010586 -0.014465 -0.023077 - 2 F 0.312814 5.177627 1.695414 0.012871 0.010832 0.024634 - 3 H 0.783897 2.042490 1.699398 -0.000429 0.020034 0.003765 - 4 H 0.783445 1.709166 -1.801037 0.000330 -0.010544 -0.004680 - 5 H -2.172343 1.301354 -0.060628 -0.002809 -0.011530 -0.003578 - 6 Cl 0.586982 -2.908931 0.338822 0.000623 0.005674 0.002936 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 5 energy= -595.645537 - string: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15403830 1.47699749 -0.02621132 2.000 - 2 0.56968279 5.18328431 2.13384700 1.720 - 3 0.75584688 2.18926609 1.68341684 1.300 - 4 0.78360164 1.70604154 -1.80380831 1.300 - 5 -2.17282277 1.30075387 -0.06067717 1.300 - 6 0.56972933 -2.74749977 0.32460969 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 161 ) 161 - 2 ( 26, 437 ) 437 - 3 ( 6, 62 ) 62 - 4 ( 11, 161 ) 161 - 5 ( 16, 152 ) 152 - 6 ( 28, 476 ) 476 - number of -cosmo- surface points = 107 - molecular surface = 89.751 angstrom**2 - molecular volume = 55.216 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 268.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 268.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.731D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6384493036 6.34D-04 3.20D-04 263.4 - 2 -595.6384488016 1.81D-05 9.97D-06 263.4 - 3 -595.6384489675 2.84D-06 1.39D-06 263.5 - 4 -595.6384488089 1.82D-06 6.91D-07 263.6 - 5 -595.6384488513 1.23D-06 4.92D-07 263.7 - 6 -595.6384488931 5.67D-07 3.84D-07 263.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6384488931 - (electrostatic) solvation energy = 595.6384488931 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.638448893145 - One-electron energy = -1002.723016291673 - Two-electron energy = 319.375488194599 - Nuclear repulsion energy = 81.254124390758 - COSMO energy = 6.454954813171 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0313 - 2 -25.8565 - 3 -11.2417 - 4 -10.4209 - 5 -7.8843 - 6 -7.8826 - 7 -7.8826 - 8 -1.2798 - 9 -1.0176 - 10 -0.9181 - 11 -0.6128 - 12 -0.6111 - 13 -0.4358 - 14 -0.4059 - 15 -0.4043 - 16 -0.3838 - 17 -0.3776 - 18 -0.3394 - 19 0.1318 - 20 0.2989 - 21 0.3488 - 22 0.4144 - 23 0.7361 - 24 0.8212 - 25 0.8241 - 26 0.9054 - 27 0.9565 - 28 0.9743 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279824D+00 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818735 2 F s 10 -0.251774 2 F s - 11 0.230631 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.017622D+00 - MO Center= 2.0D-01, -8.8D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496519 6 Cl s 34 0.448222 6 Cl s - 26 -0.403377 6 Cl s 6 0.295439 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.180662D-01 - MO Center= -1.5D-02, 2.9D-01, -5.0D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.554209 1 C s 34 -0.319617 6 Cl s - 30 -0.276991 6 Cl s 26 0.236742 6 Cl s - 2 0.201515 1 C s 1 -0.186681 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.127693D-01 - MO Center= -1.2D-01, 7.8D-01, -2.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.297808 1 C px 5 -0.268368 1 C pz - 21 0.249682 4 H s 7 0.219654 1 C px - 9 -0.205312 1 C pz 23 -0.199241 5 H s - 22 0.180120 4 H s - - Vector 12 Occ=2.000000D+00 E=-6.111463D-01 - MO Center= -3.0D-02, 9.9D-01, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.289100 1 C pz 3 0.256095 1 C px - 9 0.238292 1 C pz 19 0.235283 3 H s - 7 0.205215 1 C px 23 -0.166382 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.357607D-01 - MO Center= 2.3D-01, -4.6D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458231 6 Cl py 36 0.420242 6 Cl py - 28 -0.218020 6 Cl py 8 -0.199858 1 C py - 17 0.170734 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.059252D-01 - MO Center= 3.0D-01, -1.3D+00, 2.1D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.501214 6 Cl pz 37 0.489906 6 Cl pz - 31 0.257674 6 Cl px 35 0.251754 6 Cl px - 29 -0.235963 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.043384D-01 - MO Center= 2.9D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504948 6 Cl px 35 0.493994 6 Cl px - 33 -0.261699 6 Cl pz 37 -0.256140 6 Cl pz - 27 -0.237597 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.837554D-01 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.545683 2 F px 12 0.438961 2 F px - 18 -0.318016 2 F pz 14 -0.255883 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.775812D-01 - MO Center= 3.0D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.475908 2 F pz 14 0.381416 2 F pz - 16 0.310190 2 F px 12 0.249857 2 F px - 17 -0.226237 2 F py 20 0.216130 3 H s - 13 -0.189988 2 F py 6 -0.165881 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.393732D-01 - MO Center= 2.8D-01, 1.8D+00, 8.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508057 2 F py 13 0.405987 2 F py - 36 -0.279753 6 Cl py 32 -0.238251 6 Cl py - 6 0.219046 1 C s 18 0.217040 2 F pz - 14 0.171080 2 F pz 9 0.169250 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.318176D-01 - MO Center= -6.3D-03, 4.5D-01, 4.7D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771328 1 C py 36 0.445306 6 Cl py - 4 0.422558 1 C py 6 -0.279430 1 C s - 32 0.246750 6 Cl py 34 0.177097 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.989495D-01 - MO Center= -3.4D-01, 8.0D-01, -4.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.082079 1 C s 24 -1.328889 5 H s - 22 -1.298345 4 H s 9 -0.460905 1 C pz - 20 -0.405296 3 H s 7 -0.302365 1 C px - 1 -0.153770 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.487803D-01 - MO Center= -3.5D-01, 7.9D-01, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.560306 4 H s 24 -1.523097 5 H s - 7 -1.244397 1 C px 9 0.746348 1 C pz - 3 -0.255848 1 C px 8 -0.172720 1 C py - 5 0.153283 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.143799D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.150950 3 H s 9 -1.207329 1 C pz - 6 -0.770717 1 C s 7 -0.660852 1 C px - 22 -0.485041 4 H s 24 -0.487205 5 H s - 8 -0.374779 1 C py 15 -0.286725 2 F s - 17 0.262062 2 F py 5 -0.208722 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.360809D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.723051 6 Cl s 34 -1.629968 6 Cl s - 32 -0.422684 6 Cl py 26 -0.401634 6 Cl s - 36 0.341248 6 Cl py 6 -0.167048 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.212474D-01 - MO Center= 2.2D-01, -1.0D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053519 6 Cl pz 37 -0.943075 6 Cl pz - 9 -0.500312 1 C pz 31 0.331013 6 Cl px - 29 -0.307112 6 Cl pz 35 -0.295441 6 Cl px - 5 0.271663 1 C pz 19 0.261049 3 H s - 21 -0.185449 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.240736D-01 - MO Center= 2.6D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.042369 6 Cl px 35 -0.934405 6 Cl px - 7 -0.515353 1 C px 33 -0.345056 6 Cl pz - 37 0.309532 6 Cl pz 27 -0.303690 6 Cl px - 3 0.261040 1 C px 23 -0.261990 5 H s - 21 0.214569 4 H s 9 0.183114 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.053770D-01 - MO Center= 1.3D-01, -6.8D-01, 5.3D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.294492 6 Cl py 32 -1.053588 6 Cl py - 34 0.828656 6 Cl s 8 0.673238 1 C py - 30 -0.654174 6 Cl s 9 -0.309352 1 C pz - 21 -0.305673 4 H s 23 -0.294137 5 H s - 28 0.292900 6 Cl py 7 -0.241083 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.565107D-01 - MO Center= 9.3D-02, 3.4D-01, 1.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.265942 1 C px 9 -0.656614 1 C pz - 3 -0.641012 1 C px 35 -0.597928 6 Cl px - 31 0.489346 6 Cl px 23 0.450714 5 H s - 21 -0.416271 4 H s 5 0.328392 1 C pz - 37 0.316676 6 Cl pz 33 -0.260342 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.742580D-01 - MO Center= -8.8D-02, 1.8D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.262524 1 C pz 5 -0.682505 1 C pz - 7 0.630185 1 C px 37 -0.604759 6 Cl pz - 33 0.490788 6 Cl pz 19 -0.420173 3 H s - 3 -0.371596 1 C px 35 -0.337849 6 Cl px - 31 0.276918 6 Cl px 21 0.261227 4 H s - - - center of mass - -------------- - x = 0.40960652 y = 0.36755509 z = 0.74493905 - - moments of inertia (a.u.) - ------------------ - 858.769447945883 11.589163017545 -8.549771380724 - 11.589163017545 70.230744610595 -160.119823068959 - -8.549771380724 -160.119823068959 812.896021031452 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.962745 0.000000 13.254940 - 1 0 1 0 -1.291740 0.000000 14.000109 - 1 0 0 1 -1.957599 0.000000 24.384651 - - 2 2 0 0 -19.863681 0.000000 14.487764 - 2 1 1 0 -1.207844 0.000000 -1.234966 - 2 1 0 1 -1.142941 0.000000 14.099522 - 2 0 2 0 -45.632210 0.000000 392.611314 - 2 0 1 1 -8.122718 0.000000 84.678180 - 2 0 0 2 -23.099862 0.000000 48.866462 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.154038 1.476997 -0.026211 -0.011778 0.015930 -0.020021 - 2 F 0.569683 5.183284 2.133847 0.001720 0.001136 0.003468 - 3 H 0.755847 2.189266 1.683417 0.007961 0.000208 0.012927 - 4 H 0.783602 1.706042 -1.803808 0.001287 -0.003284 -0.000292 - 5 H -2.172823 1.300754 -0.060677 -0.001782 -0.004761 0.000362 - 6 Cl 0.569729 -2.747500 0.324610 0.002591 -0.009229 0.003557 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 6 energy= -595.638449 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14091189 1.33368934 -0.02372007 2.000 - 2 0.91296934 5.08006627 2.66392101 1.720 - 3 0.72962978 2.27784884 1.65653934 1.300 - 4 0.76638914 1.68951294 -1.80105372 1.300 - 5 -2.17235684 1.30023528 -0.06142254 1.300 - 6 0.54660594 -2.59457641 0.33365981 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 169 ) 169 - 2 ( 28, 450 ) 450 - 3 ( 4, 35 ) 35 - 4 ( 11, 166 ) 166 - 5 ( 16, 159 ) 159 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 108 - molecular surface = 89.894 angstrom**2 - molecular volume = 55.344 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 269.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 269.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.894D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6450645220 4.30D-04 1.27D-04 264.4 - 2 -595.6450644409 1.37D-05 1.02D-05 264.4 - 3 -595.6450644110 2.67D-06 1.92D-06 264.5 - 4 -595.6450643050 8.63D-07 3.88D-07 264.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6450643050 - (electrostatic) solvation energy = 595.6450643050 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645064305009 - One-electron energy = -1004.629567738093 - Two-electron energy = 320.256971426532 - Nuclear repulsion energy = 82.270080801144 - COSMO energy = 6.457451205408 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8368 - 3 -11.2219 - 4 -10.4456 - 5 -7.9092 - 6 -7.9067 - 7 -7.9067 - 8 -1.2638 - 9 -1.0457 - 10 -0.9073 - 11 -0.6012 - 12 -0.5910 - 13 -0.4561 - 14 -0.4219 - 15 -0.4197 - 16 -0.3690 - 17 -0.3664 - 18 -0.3340 - 19 0.1464 - 20 0.3058 - 21 0.3504 - 22 0.4559 - 23 0.7332 - 24 0.8142 - 25 0.8167 - 26 0.8837 - 27 0.9614 - 28 0.9838 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.263787D+00 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819677 2 F s 10 -0.252005 2 F s - 11 0.230061 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.045666D+00 - MO Center= 2.0D-01, -8.9D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.511945 6 Cl s 34 0.442856 6 Cl s - 26 -0.412099 6 Cl s 6 0.284946 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.072644D-01 - MO Center= -3.3D-02, 3.3D-01, -2.1D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.582930 1 C s 34 -0.310173 6 Cl s - 30 -0.263647 6 Cl s 26 0.223010 6 Cl s - 2 0.193845 1 C s 1 -0.189139 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.012152D-01 - MO Center= -1.8D-01, 6.8D-01, -2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327778 1 C px 7 0.253193 1 C px - 21 0.228127 4 H s 23 -0.219882 5 H s - 5 -0.208936 1 C pz 22 0.172249 4 H s - 24 -0.167202 5 H s 9 -0.162796 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.910144D-01 - MO Center= 6.4D-02, 9.3D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317003 1 C pz 9 0.276693 1 C pz - 19 0.230657 3 H s 3 0.191398 1 C px - 7 0.165919 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.560848D-01 - MO Center= 2.2D-01, -7.0D-01, 2.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481274 6 Cl py 36 0.416387 6 Cl py - 28 -0.228258 6 Cl py 8 -0.206671 1 C py - 4 -0.176664 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.218540D-01 - MO Center= 2.9D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.506235 6 Cl pz 37 0.477955 6 Cl pz - 31 0.265784 6 Cl px 35 0.250862 6 Cl px - 29 -0.236491 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.196738D-01 - MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.510171 6 Cl px 35 0.482435 6 Cl px - 33 -0.270320 6 Cl pz 37 -0.255658 6 Cl pz - 27 -0.238175 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.689717D-01 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.569487 2 F px 12 0.454764 2 F px - 18 -0.288641 2 F pz 14 -0.231019 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.664353D-01 - MO Center= 4.8D-01, 2.6D+00, 1.4D+00, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.507189 2 F pz 14 0.401529 2 F pz - 16 0.284382 2 F px 17 -0.250996 2 F py - 12 0.226064 2 F px 13 -0.208762 2 F py - 20 0.156948 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.340312D-01 - MO Center= 4.1D-01, 2.1D+00, 1.2D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.509172 2 F py 13 0.411655 2 F py - 6 0.295130 1 C s 18 0.238706 2 F pz - 9 0.230025 1 C pz 20 -0.203480 3 H s - 14 0.191870 2 F pz 36 -0.176375 6 Cl py - 5 0.154268 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.464247D-01 - MO Center= 2.6D-02, 1.5D-01, 4.2D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.828926 1 C py 36 0.596578 6 Cl py - 6 -0.495450 1 C s 4 0.386807 1 C py - 34 0.297095 6 Cl s 32 0.283133 6 Cl py - 30 0.153881 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.058047D-01 - MO Center= -3.7D-01, 7.9D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.022270 1 C s 24 -1.363613 5 H s - 22 -1.330648 4 H s 9 -0.555768 1 C pz - 7 -0.376371 1 C px 20 -0.278333 3 H s - 8 0.199781 1 C py 30 0.150279 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.503753D-01 - MO Center= -3.4D-01, 7.8D-01, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553338 4 H s 24 -1.510839 5 H s - 7 -1.246399 1 C px 9 0.752960 1 C pz - 3 -0.249192 1 C px 8 -0.170480 1 C py - 5 0.150353 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.559265D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.154062 3 H s 9 -1.130482 1 C pz - 6 -0.893592 1 C s 7 -0.603338 1 C px - 8 -0.497189 1 C py 15 -0.372014 2 F s - 22 -0.358568 4 H s 24 -0.359603 5 H s - 17 0.334088 2 F py 5 -0.201703 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.332134D-01 - MO Center= 3.5D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.706254 6 Cl s 34 -1.659853 6 Cl s - 32 -0.477225 6 Cl py 26 -0.390137 6 Cl s - 36 0.342995 6 Cl py 8 -0.171959 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.142352D-01 - MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.061892 6 Cl pz 37 -0.964666 6 Cl pz - 31 0.391359 6 Cl px 35 -0.353210 6 Cl px - 9 -0.321120 1 C pz 29 -0.307937 6 Cl pz - 19 0.237983 3 H s 5 0.221635 1 C pz - 36 -0.200885 6 Cl py 32 0.190944 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.167411D-01 - MO Center= 2.6D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.053618 6 Cl px 35 -0.956141 6 Cl px - 33 -0.412687 6 Cl pz 37 0.374595 6 Cl pz - 7 -0.368064 1 C px 27 -0.305474 6 Cl px - 23 -0.228613 5 H s 3 0.211588 1 C px - 21 0.199629 4 H s 32 0.163280 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.837098D-01 - MO Center= 1.4D-01, -6.6D-01, 7.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.416249 6 Cl py 34 1.105465 6 Cl s - 32 -1.018108 6 Cl py 8 0.884950 1 C py - 30 -0.790374 6 Cl s 4 -0.309183 1 C py - 28 0.281232 6 Cl py 35 -0.260772 6 Cl px - 21 -0.242260 4 H s 23 -0.237002 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.614078D-01 - MO Center= 7.3D-02, 3.7D-01, 1.7D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.268019 1 C px 9 -0.728368 1 C pz - 3 -0.643701 1 C px 35 -0.565057 6 Cl px - 23 0.462412 5 H s 21 -0.450264 4 H s - 31 0.409194 6 Cl px 5 0.367660 1 C pz - 37 0.331498 6 Cl pz 33 -0.241605 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.837520D-01 - MO Center= -1.1D-01, 2.7D-01, -1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.257523 1 C pz 5 -0.702355 1 C pz - 7 0.697210 1 C px 37 -0.571038 6 Cl pz - 3 -0.414127 1 C px 33 0.408609 6 Cl pz - 19 -0.398688 3 H s 35 -0.338242 6 Cl px - 21 0.300171 4 H s 23 0.288282 5 H s - - - center of mass - -------------- - x = 0.49407460 y = 0.39276100 z = 0.89556600 - - moments of inertia (a.u.) - ------------------ - 835.636130641643 -23.010531405712 -22.058054607042 - -23.010531405712 104.991669434811 -202.839633613879 - -22.058054607042 -202.839633613879 761.774144896344 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.46 1.22 1.53 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.50 2.00 1.96 5.91 1.09 2.95 0.92 2.68 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.149875 0.000000 15.987216 - 1 0 1 0 -2.014493 0.000000 14.882531 - 1 0 0 1 -2.409719 0.000000 29.299249 - - 2 2 0 0 -20.251519 0.000000 18.538827 - 2 1 1 0 -3.019186 0.000000 16.636558 - 2 1 0 1 -2.209935 0.000000 24.971010 - 2 0 2 0 -44.114945 0.000000 367.110739 - 2 0 1 1 -10.674320 0.000000 107.539825 - 2 0 0 2 -25.421860 0.000000 71.755933 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.140912 1.333689 -0.023720 -0.010195 0.014611 -0.017163 - 2 F 0.912969 5.080066 2.663921 -0.001000 0.004178 -0.001570 - 3 H 0.729630 2.277849 1.656539 0.008769 -0.005106 0.013015 - 4 H 0.766389 1.689513 -1.801054 0.002130 0.000582 0.001245 - 5 H -2.172357 1.300235 -0.061423 -0.001868 -0.001023 0.002434 - 6 Cl 0.546606 -2.594576 0.333660 0.002164 -0.013244 0.002039 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 7 energy= -595.645064 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13173097 1.27426027 -0.01453785 2.000 - 2 1.33130723 4.86045599 3.29182448 1.720 - 3 0.71146938 2.30474224 1.63452531 1.300 - 4 0.74932928 1.68325671 -1.79924802 1.300 - 5 -2.16410371 1.29915606 -0.07264417 1.300 - 6 0.55893016 -2.46016349 0.37780739 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 179 ) 179 - 2 ( 29, 472 ) 472 - 3 ( 4, 11 ) 11 - 4 ( 11, 168 ) 168 - 5 ( 16, 160 ) 160 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 109 - molecular surface = 90.930 angstrom**2 - molecular volume = 56.073 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 270.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 270.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.859D+04 #integrals = 1.792D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6508679250 7.53D-04 2.72D-04 265.2 - 2 -595.6508675797 4.25D-05 3.47D-05 265.3 - 3 -595.6508678061 1.42D-06 1.05D-06 265.4 - 4 -595.6508677784 1.05D-06 3.78D-07 265.4 - 5 -595.6508678281 1.28D-06 1.02D-06 265.5 - 6 -595.6508678245 6.93D-07 1.79D-07 265.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6508678245 - (electrostatic) solvation energy = 595.6508678245 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650867824461 - One-electron energy = -1005.687763177318 - Two-electron energy = 320.719821570246 - Nuclear repulsion energy = 82.851698919905 - COSMO energy = 6.465374862706 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0682 - 2 -25.8264 - 3 -11.2145 - 4 -10.4600 - 5 -7.9237 - 6 -7.9208 - 7 -7.9207 - 8 -1.2524 - 9 -1.0673 - 10 -0.9037 - 11 -0.5973 - 12 -0.5867 - 13 -0.4733 - 14 -0.4299 - 15 -0.4277 - 16 -0.3599 - 17 -0.3592 - 18 -0.3323 - 19 0.1602 - 20 0.3091 - 21 0.3484 - 22 0.4772 - 23 0.7318 - 24 0.8110 - 25 0.8128 - 26 0.8706 - 27 0.9603 - 28 0.9855 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.252365D+00 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821148 2 F s 10 -0.252392 2 F s - 11 0.230272 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.067299D+00 - MO Center= 2.0D-01, -8.2D-01, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513161 6 Cl s 34 0.427574 6 Cl s - 26 -0.410409 6 Cl s 6 0.295783 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.036691D-01 - MO Center= -2.7D-02, 3.0D-01, -1.2D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.593248 1 C s 34 -0.319325 6 Cl s - 30 -0.270949 6 Cl s 26 0.226630 6 Cl s - 1 -0.187796 1 C s 2 0.186352 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.973395D-01 - MO Center= -1.7D-01, 6.1D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.326293 1 C px 7 0.260002 1 C px - 21 0.219396 4 H s 23 -0.217745 5 H s - 5 -0.195803 1 C pz 22 0.167447 4 H s - 24 -0.166953 5 H s 9 -0.156567 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.866893D-01 - MO Center= 8.3D-02, 8.2D-01, 2.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318073 1 C pz 9 0.285811 1 C pz - 19 0.226885 3 H s 3 0.178504 1 C px - 7 0.159459 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.733223D-01 - MO Center= 2.1D-01, -7.1D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485251 6 Cl py 36 0.393923 6 Cl py - 28 -0.229280 6 Cl py 8 -0.222342 1 C py - 4 -0.205927 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.299157D-01 - MO Center= 3.0D-01, -1.1D+00, 2.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.502489 6 Cl pz 37 0.465420 6 Cl pz - 31 0.269920 6 Cl px 35 0.249853 6 Cl px - 29 -0.233583 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.277459D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.506861 6 Cl px 35 0.470688 6 Cl px - 33 -0.278679 6 Cl pz 37 -0.258803 6 Cl pz - 27 -0.235496 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.598985D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.581128 2 F px 12 0.462889 2 F px - 18 -0.272903 2 F pz 14 -0.217892 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.592138D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.465242 2 F pz 14 0.367807 2 F pz - 17 -0.369418 2 F py 13 -0.298329 2 F py - 16 0.242135 2 F px 12 0.191700 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.323367D-01 - MO Center= 6.0D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.458023 2 F py 13 0.374251 2 F py - 6 0.318725 1 C s 18 0.315441 2 F pz - 20 -0.271215 3 H s 14 0.258050 2 F pz - 9 0.238371 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.602424D-01 - MO Center= 5.1D-02, 8.3D-03, 5.6D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.866858 1 C py 36 0.705843 6 Cl py - 6 -0.674561 1 C s 34 0.401977 6 Cl s - 4 0.359021 1 C py 32 0.298175 6 Cl py - 30 0.153308 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.091293D-01 - MO Center= -3.8D-01, 7.8D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.974749 1 C s 24 -1.377285 5 H s - 22 -1.347879 4 H s 9 -0.615749 1 C pz - 7 -0.415576 1 C px 8 0.252821 1 C py - 20 -0.203517 3 H s 30 0.167124 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.483879D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.535115 4 H s 24 -1.503676 5 H s - 7 -1.243092 1 C px 9 0.748298 1 C pz - 3 -0.245690 1 C px 8 -0.169463 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.772048D-01 - MO Center= 3.6D-01, 1.1D+00, 8.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.114829 3 H s 9 -1.092042 1 C pz - 6 -0.929813 1 C s 7 -0.577181 1 C px - 8 -0.539965 1 C py 15 -0.360934 2 F s - 24 -0.304990 5 H s 17 0.303039 2 F py - 22 -0.302480 4 H s 5 -0.204741 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.318345D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.698572 6 Cl s 34 -1.693670 6 Cl s - 32 -0.500619 6 Cl py 26 -0.382883 6 Cl s - 36 0.323611 6 Cl py 8 -0.231542 1 C py - 28 0.151218 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.109963D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.063765 6 Cl pz 37 -0.977415 6 Cl pz - 31 0.412674 6 Cl px 35 -0.374962 6 Cl px - 29 -0.307312 6 Cl pz 36 -0.261567 6 Cl py - 32 0.240508 6 Cl py 9 -0.235055 1 C pz - 19 0.223879 3 H s 5 0.185939 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.128025D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.059072 6 Cl px 35 -0.971455 6 Cl px - 33 -0.444924 6 Cl pz 37 0.408724 6 Cl pz - 27 -0.305963 6 Cl px 7 -0.286478 1 C px - 23 -0.210137 5 H s 21 0.187741 4 H s - 3 0.181937 1 C px 32 0.167032 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.706320D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.493643 6 Cl py 34 1.268913 6 Cl s - 32 -1.004170 6 Cl py 8 0.975500 1 C py - 30 -0.854543 6 Cl s 35 -0.320278 6 Cl px - 4 -0.316058 1 C py 6 -0.308531 1 C s - 28 0.277767 6 Cl py 31 0.230550 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.603085D-01 - MO Center= 6.4D-02, 4.0D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.269706 1 C px 9 -0.732939 1 C pz - 3 -0.652592 1 C px 35 -0.554723 6 Cl px - 23 0.474381 5 H s 21 -0.462583 4 H s - 5 0.374781 1 C pz 31 0.365635 6 Cl px - 37 0.325190 6 Cl pz 33 -0.215797 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.854595D-01 - MO Center= -1.2D-01, 3.3D-01, -1.6D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.289025 1 C pz 7 0.722850 1 C px - 5 -0.717378 1 C pz 37 -0.548346 6 Cl pz - 3 -0.421627 1 C px 19 -0.394024 3 H s - 33 0.353740 6 Cl pz 21 0.324344 4 H s - 35 -0.315298 6 Cl px 23 0.313235 5 H s - - - center of mass - -------------- - x = 0.61672452 y = 0.39036333 z = 1.09199040 - - moments of inertia (a.u.) - ------------------ - 813.901869686097 -56.316498438914 -44.175804450511 - -56.316498438914 158.916107628343 -242.485611025060 - -44.175804450511 -242.485611025060 703.706638751620 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.55 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.471565 0.000000 19.989887 - 1 0 1 0 -2.327079 0.000000 14.854041 - 1 0 0 1 -2.989670 0.000000 35.724552 - - 2 2 0 0 -21.027858 0.000000 27.117406 - 2 1 1 0 -4.793680 0.000000 33.943230 - 2 1 0 1 -3.916434 0.000000 43.015108 - 2 0 2 0 -41.858928 0.000000 335.082599 - 2 0 1 1 -13.045345 0.000000 128.729994 - 2 0 0 2 -28.714672 0.000000 105.867041 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.131731 1.274260 -0.014538 -0.005946 0.003769 -0.010598 - 2 F 1.331307 4.860456 3.291824 -0.000445 0.007205 0.000413 - 3 H 0.711469 2.304742 1.634525 0.005602 -0.003901 0.008168 - 4 H 0.749329 1.683257 -1.799248 0.001905 0.001526 0.000334 - 5 H -2.164104 1.299156 -0.072644 -0.001444 0.000159 0.001974 - 6 Cl 0.558930 -2.460163 0.377807 0.000328 -0.008759 -0.000291 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 8 energy= -595.650868 + string: finished bead 8 energy= -595.154466 string: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.51644368 0.73877539 -1.22612119 2.000 + 2 2.67096972 12.50045814 6.43981730 1.720 + 3 0.62427569 4.69183913 1.46218405 1.300 + 4 0.65954685 1.07329923 -2.95192725 1.300 + 5 -4.04182121 -0.37616472 -3.88475045 1.300 + 6 2.68813299 -6.78500008 3.43801739 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 16, 0 ) 0 + 5 ( 28, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 163 + molecular surface = 168.972 angstrom**2 + molecular volume = 100.654 angstrom**3 + G(cav/disp) = 1.705 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -123335,31 +86225,6 @@ string: finished bead 8 energy= -595.650868 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13121585 1.27351029 -0.01340655 2.000 - 2 1.76538344 4.59102454 3.95276415 1.720 - 3 0.69326180 2.30603424 1.60712728 1.300 - 4 0.73239755 1.67813253 -1.80580348 1.300 - 5 -2.16138752 1.30265368 -0.08931225 1.300 - 6 0.61293362 -2.34703552 0.46757555 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 195 ) 195 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 106 - molecular surface = 92.836 angstrom**2 - molecular volume = 57.289 angstrom**3 - G(cav/disp) = 1.324 kcal/mol ...... end of -cosmo- initialization ...... @@ -123395,7 +86260,7 @@ string: finished bead 8 energy= -595.650868 - Forming initial guess at 271.3s + Forming initial guess at 267.6s Loading old vectors from job with title : @@ -123403,7 +86268,7 @@ string: finished bead 8 energy= -595.650868 F-CH3-Cl- NEB calculations - Starting SCF solution at 271.3s + Starting SCF solution at 267.6s @@ -123416,1637 +86281,284 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6523013083 5.34D-04 1.89D-04 266.2 - 2 -595.6523013375 1.52D-05 9.97D-06 266.3 - 3 -595.6523016000 2.13D-06 1.02D-06 266.4 - 4 -595.6523015127 1.09D-06 6.74D-07 266.4 - 5 -595.6523015379 8.22D-07 2.63D-07 266.6 + 1 -595.0879416560 3.59D-02 1.21D-02 267.6 + 2 -595.0882979214 3.90D-03 2.87D-03 267.8 + 3 -595.0883174954 3.10D-03 1.64D-03 268.0 + 4 -595.0883252357 1.48D-03 1.29D-03 268.3 + 5 -595.0883310439 1.15D-03 6.17D-04 268.6 + 6 -595.0883316144 3.95D-04 2.79D-04 268.9 + 7 -595.0883317522 2.03D-04 1.61D-04 269.2 + 8 -595.0883318082 1.48D-04 1.09D-04 269.6 + 9 -595.0883318295 9.73D-05 7.02D-05 270.0 + 10 -595.0883318390 6.90D-05 5.20D-05 270.3 + 11 -595.0883318483 4.74D-05 3.15D-05 270.6 + 12 -595.0883318516 3.39D-05 2.46D-05 271.0 + 13 -595.0883318509 2.35D-05 1.41D-05 271.4 + 14 -595.0883318527 1.73D-05 1.17D-05 271.7 + 15 -595.0883318469 1.06D-05 8.95D-06 272.0 + 16 -595.0883318498 5.90D-06 4.43D-06 272.3 + 17 -595.0883318411 4.17D-06 3.28D-06 272.5 + 18 -595.0883318578 2.85D-06 2.00D-06 272.7 + 19 -595.0883318503 2.04D-06 1.53D-06 273.0 + 20 -595.0883318602 1.39D-06 9.23D-07 273.2 + 21 -595.0883318683 1.01D-06 7.09D-07 273.3 + 22 -595.0883318606 7.41D-07 4.23D-07 273.5 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6523015379 - (electrostatic) solvation energy = 595.6523015379 (******** kcal/mol) + sol phase energy = -595.0883318606 + (electrostatic) solvation energy = 595.0883318606 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652301537851 - One-electron energy = -1005.049621823892 - Two-electron energy = 320.359273442149 - Nuclear repulsion energy = 82.585325395183 - COSMO energy = 6.452721448709 + Total SCF energy = -595.088331860612 + One-electron energy = -910.459208283993 + Two-electron energy = 274.422339760183 + Nuclear repulsion energy = 34.866139287826 + COSMO energy = 6.082397375373 - Time for solution = 0.4s + Time for solution = 6.0s Final eigenvalues ----------------- 1 - 1 -104.0755 - 2 -25.8138 - 3 -11.2188 - 4 -10.4681 - 5 -7.9319 - 6 -7.9286 - 7 -7.9286 - 8 -1.2386 - 9 -1.0816 - 10 -0.9077 - 11 -0.6012 - 12 -0.5940 - 13 -0.4843 - 14 -0.4333 - 15 -0.4324 - 16 -0.3488 - 17 -0.3487 - 18 -0.3296 - 19 0.1651 - 20 0.3092 - 21 0.3447 - 22 0.4602 - 23 0.7303 - 24 0.8093 - 25 0.8097 - 26 0.8645 - 27 0.9548 - 28 0.9785 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238649D+00 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826099 2 F s 10 -0.253050 2 F s - 11 0.230073 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081616D+00 - MO Center= 2.2D-01, -7.4D-01, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509317 6 Cl s 34 0.412679 6 Cl s - 26 -0.405562 6 Cl s 6 0.311107 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.077076D-01 - MO Center= -1.0D-02, 2.8D-01, 8.5D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.591290 1 C s 34 -0.331285 6 Cl s - 30 -0.283471 6 Cl s 26 0.235305 6 Cl s - 1 -0.185755 1 C s 2 0.183065 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.012343D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321137 1 C px 7 0.259993 1 C px - 21 0.218789 4 H s 23 -0.212124 5 H s - 5 -0.202598 1 C pz 9 -0.165283 1 C pz - 22 0.162970 4 H s 24 -0.158811 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.939786D-01 - MO Center= 5.9D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317511 1 C pz 9 0.283393 1 C pz - 19 0.230086 3 H s 3 0.187780 1 C px - 7 0.166456 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.842672D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.480808 6 Cl py 36 0.372839 6 Cl py - 8 -0.236550 1 C py 28 -0.226619 6 Cl py - 4 -0.224938 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.332897D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.512384 6 Cl pz 37 0.470290 6 Cl pz - 31 0.247265 6 Cl px 29 -0.237468 6 Cl pz - 35 0.226853 6 Cl px - - Vector 15 Occ=2.000000D+00 E=-4.323761D-01 - MO Center= 2.8D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.515279 6 Cl px 35 0.473799 6 Cl px - 33 -0.262210 6 Cl pz 37 -0.241177 6 Cl pz - 27 -0.238771 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.487841D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.592682 2 F px 12 0.470930 2 F px - 18 -0.251885 2 F pz 14 -0.200386 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.486931D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482648 2 F py 18 -0.397395 2 F pz - 13 0.384368 2 F py 14 -0.314937 2 F pz - 16 -0.154723 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.295633D-01 - MO Center= 8.4D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.401515 2 F pz 17 0.385864 2 F py - 14 0.327835 2 F pz 13 0.314471 2 F py - 20 -0.314916 3 H s 6 0.307448 1 C s - 9 0.213768 1 C pz 16 0.182223 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.650660D-01 - MO Center= 7.2D-02, -3.6D-02, 7.9D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.877738 1 C py 6 -0.783333 1 C s - 36 0.759738 6 Cl py 34 0.463320 6 Cl s - 4 0.343825 1 C py 32 0.303679 6 Cl py - 7 -0.159656 1 C px 35 -0.155155 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.091532D-01 - MO Center= -3.8D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.963285 1 C s 24 -1.379804 5 H s - 22 -1.353620 4 H s 9 -0.633546 1 C pz - 7 -0.425933 1 C px 8 0.266115 1 C py - 20 -0.190843 3 H s 30 0.175978 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.447453D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.528830 4 H s 24 -1.501390 5 H s - 7 -1.241029 1 C px 9 0.745574 1 C pz - 3 -0.244101 1 C px 8 -0.165013 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.602391D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.039818 3 H s 9 -1.079673 1 C pz - 6 -0.899407 1 C s 7 -0.569224 1 C px - 8 -0.526068 1 C py 22 -0.316494 4 H s - 24 -0.314322 5 H s 15 -0.269786 2 F s - 5 -0.212148 1 C pz 17 0.209080 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.303319D-01 - MO Center= 4.0D-01, -1.6D+00, 2.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.714954 6 Cl s 30 1.696902 6 Cl s - 32 -0.504330 6 Cl py 26 -0.379803 6 Cl s - 36 0.306836 6 Cl py 8 -0.256996 1 C py - 28 0.152612 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.092503D-01 - MO Center= 3.0D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.080139 6 Cl pz 37 -0.997014 6 Cl pz - 31 0.366731 6 Cl px 35 -0.334121 6 Cl px - 29 -0.311440 6 Cl pz 36 -0.288177 6 Cl py - 32 0.272237 6 Cl py 9 -0.226173 1 C pz - 19 0.214167 3 H s 5 0.170966 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.096980D-01 - MO Center= 2.9D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.076135 6 Cl px 35 -0.991804 6 Cl px - 33 -0.407825 6 Cl pz 37 0.376442 6 Cl pz - 27 -0.310371 6 Cl px 7 -0.265245 1 C px - 23 -0.209558 5 H s 32 0.181826 6 Cl py - 21 0.177498 4 H s 3 0.176267 1 C px - - Vector 26 Occ=0.000000D+00 E= 8.644611D-01 - MO Center= 2.0D-01, -7.2D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.521430 6 Cl py 34 1.336364 6 Cl s - 8 0.997468 1 C py 32 -0.997842 6 Cl py - 30 -0.874706 6 Cl s 35 -0.359876 6 Cl px - 6 -0.348050 1 C s 4 -0.308279 1 C py - 28 0.276688 6 Cl py 37 -0.267574 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.547551D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.267900 1 C px 9 -0.737303 1 C pz - 3 -0.653746 1 C px 35 -0.557171 6 Cl px - 23 0.473598 5 H s 21 -0.467203 4 H s - 5 0.378561 1 C pz 31 0.352060 6 Cl px - 37 0.326203 6 Cl pz 33 -0.206458 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.784708D-01 - MO Center= -1.1D-01, 3.6D-01, -1.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.330378 1 C pz 7 0.743517 1 C px - 5 -0.715576 1 C pz 37 -0.539455 6 Cl pz - 19 -0.430525 3 H s 3 -0.412514 1 C px - 33 0.327637 6 Cl pz 21 0.316282 4 H s - 23 0.307622 5 H s 35 -0.301631 6 Cl px - - - center of mass - -------------- - x = 0.76324708 y = 0.37337339 z = 1.31895488 - - moments of inertia (a.u.) - ------------------ - 803.182538573950 -82.021438644048 -73.148853649126 - -82.021438644048 228.460057979255 -272.776592977780 - -73.148853649126 -272.776592977780 650.916148228258 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.27 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.896474 0.000000 24.785299 - 1 0 1 0 -2.441946 0.000000 14.347499 - 1 0 0 1 -3.705473 0.000000 43.155234 - - 2 2 0 0 -22.162799 0.000000 40.227818 - 2 1 1 0 -6.434825 0.000000 47.498037 - 2 1 0 1 -6.290581 0.000000 67.670564 - 2 0 2 0 -39.740831 0.000000 302.905144 - 2 0 1 1 -15.320041 0.000000 145.125986 - 2 0 0 2 -33.069372 0.000000 150.188597 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.131216 1.273510 -0.013407 -0.003596 -0.001965 -0.007995 - 2 F 1.765383 4.591025 3.952764 0.002312 0.008028 0.006286 - 3 H 0.693262 2.306034 1.607127 0.002243 -0.001735 0.002786 - 4 H 0.732398 1.678133 -1.805803 0.000517 0.000242 -0.000089 - 5 H -2.161388 1.302654 -0.089312 -0.000931 -0.000052 0.000502 - 6 Cl 0.612934 -2.347036 0.467576 -0.000545 -0.004518 -0.001490 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 9 energy= -595.652302 - string: gmax,grms,xrms,xmax= 4.8156392768259344E-002 1.1512869437002141E-002 8.8276981973601143E-004 1.0335000740412693E-002 -@zts 9 0.000883 0.010335 -595.7626426 -595.6384489 -595.6466434 -595.6384489 -595.6813321 272.2 - string: Path Energy # 9 - string: 1 -595.76264263441408 - string: 2 -595.75753104048044 - string: 3 -595.73139429042305 - string: 4 -595.68288923816942 - string: 5 -595.64553737883728 - string: 6 -595.63844889314453 - string: 7 -595.64506430500933 - string: 8 -595.65086782446087 - string: 9 -595.65230153785103 - string: 10 -595.64664337884915 - string: iteration # 10 - string: Damped Verlet step, stepsize= 0.10000000000000001 - string: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24536456 2.29994733 0.02170593 2.000 - 2 -0.42501766 4.96094532 0.36727271 1.720 - 3 0.80625167 1.78854727 1.67734856 1.300 - 4 0.77216464 1.75176693 -1.68214330 1.300 - 5 -2.06955011 1.35315958 -0.01496528 1.300 - 6 0.58790460 -3.41167175 0.29709434 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 171 ) 171 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 137 ) 137 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.799 angstrom**2 - molecular volume = 55.417 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 272.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 272.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.683D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7575365456 1.45D-04 5.01D-05 267.2 - 2 -595.7575366716 4.47D-06 1.55D-06 267.3 - 3 -595.7575364852 1.19D-06 3.12D-07 267.3 - 4 -595.7575365742 5.83D-07 1.38D-07 267.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7575365742 - (electrostatic) solvation energy = 595.7575365742 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.757536574206 - One-electron energy = -1003.227049327522 - Two-electron energy = 319.044869369025 - Nuclear repulsion energy = 81.883556171683 - COSMO energy = 6.541087212607 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1088 - 3 -11.2222 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5371 - 9 -0.9469 - 10 -0.9233 - 11 -0.6628 - 12 -0.6532 - 13 -0.6212 - 14 -0.5025 - 15 -0.5017 - 16 -0.3625 - 17 -0.3624 - 18 -0.3589 - 19 0.3031 - 20 0.3420 - 21 0.3646 - 22 0.3878 - 23 0.7440 - 24 0.8688 - 25 0.8728 - 26 0.8828 - 27 0.9593 - 28 0.9627 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.468547D-01 - MO Center= 2.0D-01, -1.0D+00, 1.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.483454 6 Cl s 30 0.479036 6 Cl s - 26 -0.400883 6 Cl s 6 0.275033 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.232609D-01 - MO Center= -1.6D-02, 5.2D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.500844 1 C s 34 -0.293539 6 Cl s - 30 -0.278236 6 Cl s 15 -0.246864 2 F s - 26 0.235811 6 Cl s 2 0.183964 1 C s - 1 -0.173531 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.627588D-01 - MO Center= -1.7D-01, 1.9D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.332012 2 F pz 14 0.308751 2 F pz - 5 0.224051 1 C pz 16 0.222213 2 F px - 9 0.208387 1 C pz 12 0.205892 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.532194D-01 - MO Center= -2.1D-01, 2.0D+00, 6.0D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.366538 2 F px 12 0.340070 2 F px - 18 -0.224028 2 F pz 7 0.220481 1 C px - 3 0.212277 1 C px 14 -0.207791 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.212350D-01 - MO Center= -1.7D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.462072 2 F py 13 0.389588 2 F py - 4 -0.266379 1 C py 18 0.174104 2 F pz - 14 0.152537 2 F pz - - Vector 14 Occ=2.000000D+00 E=-5.025054D-01 - MO Center= -3.0D-01, 1.6D+00, 2.7D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.424307 2 F px 12 0.355325 2 F px - 3 -0.304631 1 C px 24 0.248137 5 H s - 23 0.225550 5 H s 7 -0.163751 1 C px - 22 -0.161098 4 H s - - Vector 15 Occ=2.000000D+00 E=-5.017295D-01 - MO Center= 8.0D-03, 1.7D+00, 1.5D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.419195 2 F pz 14 0.351696 2 F pz - 5 -0.303010 1 C pz 19 -0.216878 3 H s - 20 -0.207352 3 H s 22 0.191579 4 H s - 21 0.173048 4 H s 9 -0.172080 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.625264D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580184 6 Cl pz 33 0.548997 6 Cl pz - 29 -0.262806 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623522D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.581181 6 Cl px 31 0.550303 6 Cl px - 27 -0.263391 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589189D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575274 6 Cl py 32 0.552463 6 Cl py - 28 -0.263575 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.030630D-01 - MO Center= -3.9D-02, 9.8D-01, 1.0D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.842985 1 C s 20 -1.173981 3 H s - 22 -0.945204 4 H s 24 -0.938528 5 H s - 8 -0.892958 1 C py 15 0.271366 2 F s - 4 -0.210395 1 C py 7 0.179434 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.420402D-01 - MO Center= -2.1D-01, 1.0D+00, -2.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.066532 1 C s 22 -1.017346 4 H s - 24 -0.909530 5 H s 9 -0.830558 1 C pz - 20 0.782689 3 H s 7 -0.477459 1 C px - 15 -0.399326 2 F s 8 0.339430 1 C py - 17 0.336904 2 F py 5 -0.184514 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.646073D-01 - MO Center= -3.7D-01, 8.4D-01, -3.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.505642 5 H s 22 1.412059 4 H s - 7 -1.191726 1 C px 9 0.639803 1 C pz - 3 -0.285559 1 C px 8 -0.161240 1 C py - 16 0.158505 2 F px 5 0.154628 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.877739D-01 - MO Center= 2.2D-01, 1.1D+00, 5.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.535312 3 H s 9 -0.945090 1 C pz - 6 -0.866696 1 C s 8 -0.634787 1 C py - 15 0.535996 2 F s 7 -0.447036 1 C px - 22 -0.417504 4 H s 17 -0.414602 2 F py - 24 -0.381931 5 H s 5 -0.206016 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.440075D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745116 6 Cl s 34 -1.609424 6 Cl s - 26 -0.416600 6 Cl s 6 -0.397272 1 C s - 4 -0.258732 1 C py 32 -0.197603 6 Cl py - 20 0.187259 3 H s 36 0.177750 6 Cl py - 8 0.150322 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.688257D-01 - MO Center= 2.6D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.835664 6 Cl pz 31 0.809836 6 Cl px - 37 0.772427 6 Cl pz 35 -0.748971 6 Cl px - 9 0.361023 1 C pz 7 -0.345885 1 C px - 21 0.247917 4 H s 29 0.242873 6 Cl pz - 27 -0.235335 6 Cl px 23 -0.160937 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.727902D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.856614 6 Cl px 33 0.805439 6 Cl pz - 35 -0.793507 6 Cl px 37 -0.747056 6 Cl pz - 9 -0.346120 1 C pz 7 -0.337343 1 C px - 27 -0.248798 6 Cl px 29 -0.233872 6 Cl pz - 23 -0.199500 5 H s 19 0.178514 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.827823D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.027227 6 Cl py 36 -0.924532 6 Cl py - 4 -0.505282 1 C py 8 0.380623 1 C py - 6 -0.340456 1 C s 28 -0.300062 6 Cl py - 33 0.228514 6 Cl pz 20 0.215716 3 H s - 37 -0.216518 6 Cl pz 19 0.167363 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.593249D-01 - MO Center= -1.6D-01, 1.0D+00, -1.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.193206 1 C pz 7 0.800878 1 C px - 5 -0.635176 1 C pz 19 -0.513370 3 H s - 3 -0.436395 1 C px 23 0.306479 5 H s - 37 -0.306028 6 Cl pz 33 0.304324 6 Cl pz - 21 0.237550 4 H s 31 0.194581 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.627433D-01 - MO Center= -5.7D-02, 9.6D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.100544 1 C px 9 -0.758889 1 C pz - 3 -0.612723 1 C px 21 -0.482406 4 H s - 23 0.442175 5 H s 5 0.421724 1 C pz - 35 -0.335903 6 Cl px 31 0.332810 6 Cl px - 37 0.235788 6 Cl pz 33 -0.234095 6 Cl pz - - - center of mass - -------------- - x = 0.13109502 y = 0.10840470 z = 0.25521109 - - moments of inertia (a.u.) - ------------------ - 952.266429012440 117.954420412486 -0.855147544307 - 117.954420412486 27.476376300200 2.104889499525 - -0.855147544307 2.104889499525 966.045213321939 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.497651 0.000000 4.205898 - 1 0 1 0 2.246562 0.000000 5.343246 - 1 0 0 1 -0.426542 0.000000 8.466534 - - 2 2 0 0 -20.576455 0.000000 13.392041 - 2 1 1 0 2.743040 0.000000 -56.465656 - 2 1 0 1 -0.069347 0.000000 1.616886 - 2 0 2 0 -40.161736 0.000000 459.207553 - 2 0 1 1 0.376251 0.000000 -0.500245 - 2 0 0 2 -20.258992 0.000000 8.360664 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.245365 2.299947 0.021706 -0.007617 0.005477 -0.011713 - 2 F -0.425018 4.960945 0.367273 0.011219 -0.003172 0.018146 - 3 H 0.806252 1.788547 1.677349 -0.001814 0.015533 0.002846 - 4 H 0.772165 1.751767 -1.682143 0.002155 -0.012507 -0.006515 - 5 H -2.069550 1.353160 -0.014965 -0.003293 -0.012464 -0.003137 - 6 Cl 0.587905 -3.411672 0.297094 -0.000650 0.007132 0.000373 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- -string: finished bead 2 energy= -595.757537 - string: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.23941214 2.22038434 0.02037044 2.000 - 2 -0.13884765 4.99190830 0.88240180 1.720 - 3 0.80644629 1.78861100 1.67743897 1.300 - 4 0.75511394 1.75025767 -1.74597498 1.300 - 5 -2.11770816 1.34561969 -0.05213800 1.300 - 6 0.62146871 -3.15914301 0.35865641 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 171 ) 171 - 2 ( 24, 371 ) 371 - 3 ( 10, 121 ) 121 - 4 ( 10, 149 ) 149 - 5 ( 14, 140 ) 140 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.926 angstrom**2 - molecular volume = 55.454 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 273.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 273.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7313995692 6.07D-04 1.43D-04 268.0 - 2 -595.7313999358 4.77D-05 1.64D-05 268.1 - 3 -595.7313999318 4.13D-06 1.38D-06 268.1 - 4 -595.7313998971 1.44D-06 4.55D-07 268.2 - 5 -595.7313999492 9.66D-07 3.30D-07 268.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7313999492 - (electrostatic) solvation energy = 595.7313999492 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.731399949169 - One-electron energy = -1004.088530782519 - Two-electron energy = 319.631463776652 - Nuclear repulsion energy = 82.141373955984 - COSMO energy = 6.584293100713 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9723 - 2 -26.0846 - 3 -11.2286 - 4 -10.3613 - 5 -7.8242 - 6 -7.8241 - 7 -7.8241 - 8 -1.4910 - 9 -0.9508 - 10 -0.9180 - 11 -0.6477 - 12 -0.6223 - 13 -0.5762 - 14 -0.5080 - 15 -0.4965 - 16 -0.3631 - 17 -0.3628 - 18 -0.3571 - 19 0.2766 - 20 0.3078 - 21 0.3584 - 22 0.3829 - 23 0.7425 - 24 0.8662 - 25 0.8734 - 26 0.8990 - 27 0.9628 - 28 0.9690 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.490957D+00 - MO Center= -7.6D-02, 2.5D+00, 4.4D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.782698 2 F s 10 -0.246676 2 F s - 11 0.235273 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.507699D-01 - MO Center= 2.1D-01, -9.2D-01, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.474445 6 Cl s 34 0.476553 6 Cl s - 26 -0.396695 6 Cl s 6 0.286141 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.180096D-01 - MO Center= 1.0D-02, 4.5D-01, 9.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.511515 1 C s 34 -0.306082 6 Cl s - 30 -0.284961 6 Cl s 26 0.242657 6 Cl s - 15 -0.214946 2 F s 2 0.184825 1 C s - 1 -0.175013 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.477275D-01 - MO Center= -9.5D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.253521 1 C pz 17 -0.244415 2 F py - 18 0.221553 2 F pz 13 -0.217025 2 F py - 9 0.206972 1 C pz 14 0.206004 2 F pz - 16 0.171728 2 F px 19 0.160633 3 H s - 12 0.158115 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.223196D-01 - MO Center= -1.3D-01, 1.9D+00, 1.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.342266 2 F px 12 0.313734 2 F px - 7 0.239422 1 C px 3 0.231237 1 C px - 18 -0.206093 2 F pz 14 -0.188925 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.762284D-01 - MO Center= -6.9D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.353782 2 F pz 17 0.340475 2 F py - 14 0.304672 2 F pz 13 0.283164 2 F py - 4 -0.226273 1 C py 8 -0.168301 1 C py - 16 0.156331 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.079872D-01 - MO Center= -1.7D-01, 1.8D+00, 8.7D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.396001 2 F px 12 0.335387 2 F px - 3 -0.249817 1 C px 18 -0.219301 2 F pz - 24 0.212549 5 H s 22 -0.209501 4 H s - 23 0.188322 5 H s 14 -0.185562 2 F pz - 21 -0.184541 4 H s - - Vector 15 Occ=2.000000D+00 E=-4.965399D-01 - MO Center= 9.9D-03, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.307108 2 F pz 17 0.292468 2 F py - 14 -0.261832 2 F pz 13 0.240893 2 F py - 5 0.239499 1 C pz 19 0.219324 3 H s - 16 -0.209888 2 F px 12 -0.177971 2 F px - 20 0.169947 3 H s 9 0.156822 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.631205D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.545776 6 Cl pz 33 0.516220 6 Cl pz - 29 -0.247143 6 Cl pz 35 0.189990 6 Cl px - 31 0.179791 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.628451D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.550032 6 Cl px 31 0.520514 6 Cl px - 27 -0.249152 6 Cl px 37 -0.186870 6 Cl pz - 33 -0.176750 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.570661D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572691 6 Cl py 32 0.546993 6 Cl py - 28 -0.261032 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.766478D-01 - MO Center= -6.8D-02, 1.4D+00, 1.6D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.884877 3 H s 8 0.829161 1 C py - 15 -0.440216 2 F s 17 0.388209 2 F py - 9 -0.370822 1 C pz 4 0.343251 1 C py - 7 -0.325568 1 C px 13 0.220334 2 F py - 6 -0.206723 1 C s 18 0.173347 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.077745D-01 - MO Center= -2.4D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.140324 1 C s 22 -1.270670 4 H s - 24 -1.219567 5 H s 20 -0.646396 3 H s - 8 -0.394631 1 C py 9 -0.318876 1 C pz - 1 -0.168188 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.584093D-01 - MO Center= -3.7D-01, 8.4D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.460702 5 H s 22 1.399518 4 H s - 7 -1.149685 1 C px 9 0.660856 1 C pz - 3 -0.280797 1 C px 5 0.162296 1 C pz - 8 -0.162154 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.829059D-01 - MO Center= 2.7D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.833655 3 H s 9 -1.199338 1 C pz - 7 -0.653949 1 C px 6 -0.633805 1 C s - 24 -0.617827 5 H s 22 -0.612973 4 H s - 8 -0.403101 1 C py 15 0.332914 2 F s - 17 -0.290558 2 F py 5 -0.244923 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.424975D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.741774 6 Cl s 34 -1.598493 6 Cl s - 26 -0.417581 6 Cl s 6 -0.329630 1 C s - 4 -0.248462 1 C py 32 -0.219558 6 Cl py - 36 0.209524 6 Cl py 8 0.179193 1 C py - 20 0.170744 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.661855D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.899319 6 Cl px 35 -0.827319 6 Cl px - 33 -0.720460 6 Cl pz 37 0.662884 6 Cl pz - 7 -0.397271 1 C px 9 0.336154 1 C pz - 27 -0.261673 6 Cl px 21 0.248051 4 H s - 29 0.209628 6 Cl pz 23 -0.201608 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.734500D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.920106 6 Cl pz 37 -0.853336 6 Cl pz - 31 0.736123 6 Cl px 35 -0.681656 6 Cl px - 9 -0.469687 1 C pz 7 -0.348093 1 C px - 29 -0.267181 6 Cl pz 20 0.244423 3 H s - 27 -0.213816 6 Cl px 19 0.202364 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.990309D-01 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.083211 6 Cl py 36 -0.974255 6 Cl py - 4 -0.448851 1 C py 8 0.342430 1 C py - 28 -0.315894 6 Cl py 6 -0.262890 1 C s - 20 0.173696 3 H s 19 0.162924 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.628038D-01 - MO Center= -1.6D-01, 9.3D-01, -1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.210802 1 C pz 7 0.855152 1 C px - 5 -0.630181 1 C pz 3 -0.468451 1 C px - 19 -0.469312 3 H s 37 -0.328294 6 Cl pz - 23 0.323757 5 H s 33 0.320516 6 Cl pz - 21 0.229676 4 H s 35 -0.221832 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.690064D-01 - MO Center= -5.2D-02, 8.6D-01, 1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.030307 1 C px 9 -0.772789 1 C pz - 3 -0.593184 1 C px 21 -0.484765 4 H s - 5 0.439003 1 C pz 23 0.429385 5 H s - 35 -0.381832 6 Cl px 31 0.369772 6 Cl px - 37 0.276101 6 Cl pz 33 -0.268289 6 Cl pz - - - center of mass - -------------- - x = 0.22699743 y = 0.23095850 z = 0.42656243 - - moments of inertia (a.u.) - ------------------ - 898.690669109430 91.904967887812 1.126231885968 - 91.904967887812 29.408366177726 -37.683270788408 - 1.126231885968 -37.683270788408 902.791922577297 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.50 1.06 1.32 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.05 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.638413 0.000000 7.322718 - 1 0 1 0 1.833406 0.000000 9.428538 - 1 0 0 1 -0.718709 0.000000 14.040324 - - 2 2 0 0 -20.471601 0.000000 12.788455 - 2 1 1 0 2.255934 0.000000 -42.889366 - 2 1 0 1 -0.092968 0.000000 2.802025 - 2 0 2 0 -39.676996 0.000000 431.589338 - 2 0 1 1 -0.581224 0.000000 20.527626 - 2 0 0 2 -20.428342 0.000000 15.061920 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.239412 2.220384 0.020370 0.008048 -0.019295 -0.023856 - 2 F -0.138848 4.991908 0.882402 0.022303 0.022538 0.043453 - 3 H 0.806446 1.788611 1.677439 -0.024265 0.028932 0.001848 - 4 H 0.755114 1.750258 -1.745975 0.003126 -0.022717 -0.015667 - 5 H -2.117708 1.345620 -0.052138 -0.008215 -0.022788 -0.006840 - 6 Cl 0.621469 -3.159143 0.358656 -0.000997 0.013330 0.001061 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- -string: finished bead 3 energy= -595.731400 - string: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21300666 1.98528809 0.00072967 2.000 - 2 0.09792017 5.08794716 1.30758463 1.720 - 3 0.80345351 1.88928119 1.69942856 1.300 - 4 0.77159278 1.72334070 -1.78279936 1.300 - 5 -2.15487356 1.31601374 -0.05984844 1.300 - 6 0.60614466 -3.03389593 0.35033345 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 169 ) 169 - 2 ( 24, 387 ) 387 - 3 ( 8, 108 ) 108 - 4 ( 10, 151 ) 151 - 5 ( 14, 144 ) 144 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.476 angstrom**2 - molecular volume = 55.105 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 274.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 274.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.927D+04 #integrals = 1.746D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6829554136 6.26D-04 2.12D-04 268.9 - 2 -595.6829551617 4.09D-06 1.98D-06 268.9 - 3 -595.6829553737 1.94D-06 5.61D-07 269.0 - 4 -595.6829553167 8.40D-07 2.86D-07 269.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6829553167 - (electrostatic) solvation energy = 595.6829553167 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.682955316723 - One-electron energy = -1001.943960457278 - Two-electron energy = 318.786659346475 - Nuclear repulsion energy = 80.896975124427 - COSMO energy = 6.577370669653 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9783 - 2 -26.0182 - 3 -11.2450 + 1 -103.9778 + 2 -25.7453 + 3 -11.3589 4 -10.3674 - 5 -7.8303 - 6 -7.8300 - 7 -7.8300 - 8 -1.4097 - 9 -0.9629 - 10 -0.9207 - 11 -0.6355 - 12 -0.6021 - 13 -0.5005 - 14 -0.4957 - 15 -0.4673 - 16 -0.3678 - 17 -0.3674 - 18 -0.3565 - 19 0.1907 - 20 0.2992 - 21 0.3515 - 22 0.3677 - 23 0.7414 - 24 0.8563 - 25 0.8613 - 26 0.9183 - 27 0.9577 - 28 0.9592 + 5 -7.8304 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8765 + 11 -0.4989 + 12 -0.3685 + 13 -0.3684 + 14 -0.3684 + 15 -0.3393 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1123 + 20 0.0123 + 21 0.0365 + 22 0.2919 + 23 0.7299 + 24 0.8655 + 25 0.8667 + 26 0.8667 + 27 0.9205 + 28 0.9240 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.409671D+00 - MO Center= 4.9D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.193430D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.799119 2 F s 10 -0.250119 2 F s - 11 0.237654 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-9.628643D-01 - MO Center= 1.7D-01, -6.8D-01, 1.3D-01, r^2= 2.4D+00 + Vector 9 Occ=2.000000D+00 E=-9.463071D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.446879 6 Cl s 34 0.438762 6 Cl s - 26 -0.371364 6 Cl s 6 0.338149 1 C s + 34 0.565310 6 Cl s 30 0.554589 6 Cl s + 26 -0.465338 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.206653D-01 - MO Center= 5.0D-02, 1.1D-01, 8.1D-02, r^2= 2.8D+00 + Vector 10 Occ=2.000000D+00 E=-8.765058D-01 + MO Center= -3.8D-02, 4.6D-01, -1.0D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.492831 1 C s 34 -0.357492 6 Cl s - 30 -0.328214 6 Cl s 26 0.280388 6 Cl s - 2 0.184183 1 C s 1 -0.169871 1 C s + 6 0.603395 1 C s 2 0.247072 1 C s + 21 0.224005 4 H s 1 -0.206381 1 C s - Vector 11 Occ=2.000000D+00 E=-6.354943D-01 - MO Center= -1.8D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-4.988890D-01 + MO Center= -3.4D-01, 4.1D-01, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.316431 1 C pz 9 0.235779 1 C pz - 19 0.223678 3 H s 17 -0.206864 2 F py - 13 -0.183640 2 F py 3 0.179817 1 C px - 20 0.153760 3 H s + 6 0.497812 1 C s 5 0.349478 1 C pz + 9 0.298114 1 C pz 3 -0.225040 1 C px + 21 -0.217704 4 H s 22 -0.215790 4 H s + 7 -0.189372 1 C px - Vector 12 Occ=2.000000D+00 E=-6.020553D-01 - MO Center= -1.9D-01, 1.1D+00, -1.0D-01, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-3.684628D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.321752 1 C px 7 0.266837 1 C px - 21 0.210132 4 H s 23 -0.210120 5 H s - 5 -0.188796 1 C pz 9 -0.156882 1 C pz - 16 0.156511 2 F px 22 0.152190 4 H s - 24 -0.152815 5 H s + 36 0.486139 6 Cl py 32 0.460746 6 Cl py + 37 -0.313526 6 Cl pz 33 -0.297151 6 Cl pz + 28 -0.220487 6 Cl py - Vector 13 Occ=2.000000D+00 E=-5.004655D-01 - MO Center= 3.9D-02, 2.4D+00, 6.1D-01, r^2= 1.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.684453D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.500172 2 F pz 14 0.425398 2 F pz - 16 0.267814 2 F px 12 0.228091 2 F px - 8 -0.155075 1 C py + 35 0.416186 6 Cl px 31 0.394531 6 Cl px + 37 -0.367418 6 Cl pz 33 -0.348310 6 Cl pz + 27 -0.188792 6 Cl px 36 -0.176939 6 Cl py + 32 -0.167724 6 Cl py 29 0.166673 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.956684D-01 - MO Center= 1.1D-02, 2.5D+00, 5.7D-01, r^2= 1.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.684432D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.512200 2 F px 12 0.435734 2 F px - 18 -0.283266 2 F pz 14 -0.240867 2 F pz + 35 0.401732 6 Cl px 31 0.380835 6 Cl px + 37 0.325931 6 Cl pz 33 0.308974 6 Cl pz + 36 0.268124 6 Cl py 32 0.254186 6 Cl py + 27 -0.182237 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.672596D-01 - MO Center= 6.9D-02, 1.9D+00, 5.2D-01, r^2= 2.3D+00 + Vector 15 Occ=2.000000D+00 E=-3.392753D-01 + MO Center= -1.1D+00, 3.3D-01, -1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.482232 2 F py 13 0.400485 2 F py - 8 -0.181930 1 C py 5 0.154282 1 C pz + 24 0.488995 5 H s 7 -0.276511 1 C px + 9 -0.235072 1 C pz 20 -0.207062 3 H s + 3 -0.192295 1 C px 23 0.189128 5 H s + 8 -0.180176 1 C py 5 -0.160565 1 C pz - Vector 16 Occ=2.000000D+00 E=-3.678007D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.023222D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.514641 6 Cl pz 33 0.490135 6 Cl pz - 35 0.265457 6 Cl px 31 0.252631 6 Cl px - 29 -0.234294 6 Cl pz + 17 0.514280 2 F py 13 0.397081 2 F py + 18 0.369552 2 F pz 14 0.285335 2 F pz + 16 0.156282 2 F px - Vector 17 Occ=2.000000D+00 E=-3.674492D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.023139D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.515011 6 Cl px 31 0.490874 6 Cl px - 37 -0.261618 6 Cl pz 33 -0.249389 6 Cl pz - 27 -0.234579 6 Cl px + 18 0.494308 2 F pz 14 0.381666 2 F pz + 16 -0.343931 2 F px 12 -0.265556 2 F px + 17 -0.250685 2 F py 13 -0.193560 2 F py - Vector 18 Occ=2.000000D+00 E=-3.565281D-01 - MO Center= 3.0D-01, -1.2D+00, 2.4D-01, r^2= 2.8D+00 + Vector 18 Occ=2.000000D+00 E=-3.023138D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.561875 6 Cl py 32 0.527590 6 Cl py - 28 -0.252198 6 Cl py 17 -0.187882 2 F py + 16 0.531751 2 F px 12 0.410577 2 F px + 17 -0.313285 2 F py 13 -0.241895 2 F py + 18 0.211102 2 F pz 14 0.162997 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.907389D-01 - MO Center= -1.0D-01, 1.3D+00, 9.5D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E=-1.122849D-01 + MO Center= -1.7D-01, 1.8D+00, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.695552 1 C py 4 0.414099 1 C py - 17 0.355012 2 F py 15 -0.291820 2 F s - 13 0.226628 2 F py 20 0.218839 3 H s - 18 0.199481 2 F pz 7 -0.159869 1 C px - 6 0.157218 1 C s 36 0.154195 6 Cl py + 20 0.644888 3 H s 24 0.349013 5 H s + 19 0.295827 3 H s 6 -0.173264 1 C s - Vector 20 Occ=0.000000D+00 E= 2.992399D-01 - MO Center= -2.3D-01, 8.0D-01, -2.5D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.225042D-02 + MO Center= -8.4D-01, 4.2D-01, -9.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.152440 1 C s 24 -1.203845 5 H s - 22 -1.195504 4 H s 20 -0.783661 3 H s - 8 -0.358755 1 C py 9 -0.216894 1 C pz - 1 -0.161475 1 C s + 24 0.527736 5 H s 7 0.383055 1 C px + 9 0.296198 1 C pz 20 -0.281585 3 H s + 8 0.272187 1 C py 3 0.267438 1 C px + 5 0.205158 1 C pz 4 0.188263 1 C py + 23 0.171955 5 H s - Vector 21 Occ=0.000000D+00 E= 3.514769D-01 - MO Center= -3.5D-01, 8.1D-01, -4.6D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.652590D-02 + MO Center= -2.8D-01, 4.3D-01, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.478603 4 H s 24 -1.469474 5 H s - 7 -1.180384 1 C px 9 0.697194 1 C pz - 3 -0.270570 1 C px 5 0.159906 1 C pz - 8 -0.159106 1 C py + 8 0.605932 1 C py 4 0.365374 1 C py + 7 -0.334071 1 C px 3 -0.205172 1 C px - Vector 22 Occ=0.000000D+00 E= 3.677326D-01 - MO Center= 3.0D-01, 9.6D-01, 6.9D-01, r^2= 2.5D+00 + Vector 22 Occ=0.000000D+00 E= 2.919394D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.037459 3 H s 9 -1.314836 1 C pz - 7 -0.746670 1 C px 22 -0.711801 4 H s - 24 -0.714429 5 H s 6 -0.479442 1 C s - 5 -0.238751 1 C pz 8 -0.214144 1 C py + 22 1.862352 4 H s 6 -1.183780 1 C s + 9 0.837445 1 C pz 7 -0.572515 1 C px + 5 0.240336 1 C pz 3 -0.170583 1 C px + 8 -0.168150 1 C py - Vector 23 Occ=0.000000D+00 E= 7.413830D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.299234D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.749278 6 Cl s 34 -1.601714 6 Cl s - 26 -0.419757 6 Cl s 6 -0.269649 1 C s - 32 -0.257620 6 Cl py 36 0.249550 6 Cl py - 4 -0.201421 1 C py + 30 1.861586 6 Cl s 34 -1.716889 6 Cl s + 26 -0.444411 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.563285D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.655090D-01 + MO Center= 1.4D+00, -3.5D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.846856 6 Cl px 35 -0.769580 6 Cl px - 33 -0.710717 6 Cl pz 37 0.646284 6 Cl pz - 7 -0.476748 1 C px 9 0.423705 1 C pz - 21 0.283819 4 H s 27 -0.247036 6 Cl px - 23 -0.226881 5 H s 3 0.207597 1 C px + 32 0.992451 6 Cl py 36 -0.921465 6 Cl py + 33 -0.594405 6 Cl pz 37 0.551888 6 Cl pz + 31 -0.440490 6 Cl px 35 0.408985 6 Cl px + 28 -0.288069 6 Cl py 29 0.172532 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.612649D-01 - MO Center= 2.2D-01, -1.1D+00, 9.0D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.666607D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.867464 6 Cl pz 37 -0.793863 6 Cl pz - 31 0.706868 6 Cl px 35 -0.647084 6 Cl px - 9 -0.579665 1 C pz 7 -0.450615 1 C px - 20 0.271714 3 H s 19 0.258336 3 H s - 29 -0.252638 6 Cl pz 27 -0.205859 6 Cl px + 31 0.909844 6 Cl px 33 -0.848696 6 Cl pz + 35 -0.845243 6 Cl px 37 0.788435 6 Cl pz + 27 -0.264044 6 Cl px 29 0.246299 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 9.182551D-01 - MO Center= 2.5D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+00 + Vector 26 Occ=0.000000D+00 E= 8.666753D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.138288 6 Cl py 36 -1.063294 6 Cl py - 28 -0.328901 6 Cl py 4 -0.264100 1 C py - 6 -0.214171 1 C s 21 0.202464 4 H s - 19 0.200323 3 H s 23 0.200092 5 H s - 30 0.188216 6 Cl s 31 -0.187433 6 Cl px + 32 0.739164 6 Cl py 31 0.730325 6 Cl px + 33 0.692408 6 Cl pz 36 -0.686685 6 Cl py + 35 -0.678475 6 Cl px 37 -0.643251 6 Cl pz + 28 -0.214511 6 Cl py 27 -0.211946 6 Cl px + 29 -0.200942 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.576611D-01 - MO Center= 5.9D-02, 6.2D-01, -5.0D-02, r^2= 3.2D+00 + Vector 27 Occ=0.000000D+00 E= 9.204666D-01 + MO Center= -3.9D-01, 3.9D-01, -4.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.320685 1 C px 3 -0.729969 1 C px - 35 -0.549038 6 Cl px 31 0.526863 6 Cl px - 23 0.510102 5 H s 9 0.318224 1 C pz - 19 -0.264318 3 H s 24 0.167645 5 H s - 36 -0.156315 6 Cl py + 9 1.087090 1 C pz 7 -0.755133 1 C px + 5 -0.725983 1 C pz 3 0.509221 1 C px + 21 0.507984 4 H s 6 -0.305567 1 C s + 22 0.267478 4 H s 19 -0.184143 3 H s - Vector 28 Occ=0.000000D+00 E= 9.592139D-01 - MO Center= -1.9D-01, 5.8D-01, 3.2D-02, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.239815D-01 + MO Center= -7.5D-02, 1.0D+00, -2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.377842 1 C pz 5 -0.725574 1 C pz - 37 -0.552724 6 Cl pz 33 0.528943 6 Cl pz - 21 0.492727 4 H s 19 -0.307643 3 H s - 4 0.183817 1 C py 22 0.178059 4 H s - 20 -0.172060 3 H s 7 -0.151425 1 C px + 4 0.870595 1 C py 8 -0.744839 1 C py + 19 0.636312 3 H s 20 -0.429533 3 H s + 7 -0.258113 1 C px 21 0.215431 4 H s + 3 0.179757 1 C px center of mass -------------- - x = 0.28867741 y = 0.28064153 z = 0.53568346 + x = 1.96791911 y = 0.21048483 z = 3.22419769 moments of inertia (a.u.) ------------------ - 886.980827782368 65.493679613275 0.692593049717 - 65.493679613275 36.850728749377 -78.933032682974 - 0.692593049717 -78.933032682974 877.641455598957 + 5133.748411916259 31.429037744962 -234.597230670674 + 31.429037744962 669.753001130523 -661.170843907483 + -234.597230670674 -661.170843907483 4747.071789420248 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.27 - 5 H 1 0.75 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 + 1 C 6 6.10 1.99 0.48 0.97 1.41 1.24 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.23 0.06 0.17 + 4 H 1 0.72 0.47 0.25 + 5 H 1 0.95 0.21 0.74 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -125055,19 +86567,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.735529 0.000000 9.327873 - 1 0 1 0 1.151346 0.000000 11.055658 - 1 0 0 1 -1.037654 0.000000 17.585089 + 1 1 0 0 -4.749882 0.000000 63.880327 + 1 0 1 0 -1.939392 0.000000 6.980748 + 1 0 0 1 -9.945927 0.000000 103.673430 - 2 2 0 0 -20.143109 0.000000 12.488892 - 2 1 1 0 1.619969 0.000000 -29.304197 - 2 1 0 1 -0.204125 0.000000 4.880197 - 2 0 2 0 -41.849791 0.000000 421.381165 - 2 0 1 1 -2.273994 0.000000 41.875673 - 2 0 0 2 -20.660759 0.000000 23.544484 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -34.554795 0.000000 205.811041 + 2 1 1 0 -12.800870 0.000000 -6.699528 + 2 1 0 1 -24.682779 0.000000 330.383102 + 2 0 2 0 -205.726314 0.000000 2215.550486 + 2 0 1 1 -52.643782 0.000000 327.666247 + 2 0 0 2 -69.865945 0.000000 609.143983 NWChem Gradients Module ----------------------- @@ -125084,41 +86593,85 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.213007 1.985288 0.000730 -0.010080 -0.048251 -0.029894 - 2 F 0.097920 5.087947 1.307585 0.023373 0.030694 0.048069 - 3 H 0.803454 1.889281 1.699429 -0.005686 0.040511 -0.000271 - 4 H 0.771593 1.723341 -1.782799 0.001577 -0.018310 -0.012275 - 5 H -2.154874 1.316014 -0.059848 -0.008189 -0.019357 -0.007343 - 6 Cl 0.606145 -3.033896 0.350333 -0.000996 0.014712 0.001713 + 1 C -0.516444 0.738775 -1.226121 0.040678 -0.012802 0.042811 + 2 F 2.670970 12.500458 6.439817 0.000025 0.000066 0.000062 + 3 H 0.624276 4.691839 1.462184 0.003862 0.018571 0.008835 + 4 H 0.659547 1.073299 -2.951927 0.004368 0.005887 -0.012737 + 5 H -4.041821 -0.376165 -3.884750 -0.048953 -0.011612 -0.039056 + 6 Cl 2.688133 -6.785000 3.438017 0.000021 -0.000109 0.000086 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 4 energy= -595.682955 - string: running bead 5 + string: finished bead 9 energy= -595.088332 + string: sum0,sum0_old= 0.51358498695198518 8248.2329421310606 1 T 0.10000000000000001 1 + string: gmax,grms,xrms,xmax= 0.33058662996961530 5.3415820947646485E-002 0.15988032232638852 1.7466201552085909 +@zts 9 0.159880 1.746620 -595.6511572 -595.3632394 -595.6498342 -595.0883319 -595.4158134 273.7 + string: Path Energy # 9 + string: 1 -595.65115723478709 + string: 2 -595.36952650001990 + string: 3 -595.56655285593672 + string: 4 -595.55866172611695 + string: 5 -595.51480130984146 + string: 6 -595.36323941300202 + string: 7 -595.24156257851359 + string: 8 -595.15446621205729 + string: 9 -595.08833186061167 + string: 10 -595.64983419772432 + string: iteration # 10 + string: Fixed Point step + string: = 7.8179402292067074E-002 + string: = 7.5923853356450435 + string: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49862968 1.05136147 -0.71072379 2.000 + 2 0.00457810 4.28713919 1.60205551 1.720 + 3 0.18834423 2.04470428 0.45477311 1.300 + 4 0.54376135 0.95863494 -2.27195830 1.300 + 5 -2.13313304 0.75906071 -0.18676823 1.300 + 6 0.57721643 -1.29548048 0.68585306 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 3, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 11, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 92 + molecular surface = 88.498 angstrom**2 + molecular volume = 55.009 angstrom**3 + G(cav/disp) = 1.302 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -125127,31 +86680,6 @@ string: finished bead 4 energy= -595.682955 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18445509 1.70909128 -0.01908263 2.000 - 2 0.31157744 5.17788450 1.69470967 1.720 - 3 0.78366332 2.04288230 1.69956492 1.300 - 4 0.78311128 1.70954801 -1.80045145 1.300 - 5 -2.17226557 1.30126288 -0.06004226 1.300 - 6 0.58754490 -2.90857194 0.33940338 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 155 ) 155 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 158 ) 158 - 5 ( 14, 144 ) 144 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.102 angstrom**2 - molecular volume = 54.761 angstrom**3 - G(cav/disp) = 1.306 kcal/mol ...... end of -cosmo- initialization ...... @@ -125187,7 +86715,7 @@ string: finished bead 4 energy= -595.682955 - Forming initial guess at 274.8s + Forming initial guess at 273.8s Loading old vectors from job with title : @@ -125195,7 +86723,7 @@ string: finished bead 4 energy= -595.682955 F-CH3-Cl- NEB calculations - Starting SCF solution at 274.8s + Starting SCF solution at 273.8s @@ -125209,287 +86737,288 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.758D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6455931809 8.69D-04 2.13D-04 269.7 - 2 -595.6455927930 3.79D-05 2.67D-05 269.8 - 3 -595.6455930072 2.17D-06 1.58D-06 269.8 - 4 -595.6455928323 1.63D-06 7.33D-07 269.9 - 5 -595.6455930235 1.88D-06 1.49D-06 270.0 - 6 -595.6455928742 8.93D-07 4.50D-07 270.0 + 1 -595.3954559976 9.18D-02 2.44D-02 273.9 + 2 -595.3958226185 4.94D-03 2.11D-03 273.9 + 3 -595.3958256821 3.83D-04 2.09D-04 274.1 + 4 -595.3958257126 5.94D-05 3.24D-05 274.3 + 5 -595.3958257132 9.23D-06 4.99D-06 274.5 + 6 -595.3958257165 1.43D-06 7.63D-07 274.6 + 7 -595.3958257177 2.29D-07 1.21D-07 274.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6455928742 - (electrostatic) solvation energy = 595.6455928742 (******** kcal/mol) + sol phase energy = -595.3958257177 + (electrostatic) solvation energy = 595.3958257177 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.645592874241 - One-electron energy = -1001.252193124852 - Two-electron energy = 318.620266150549 - Nuclear repulsion energy = 80.486888873103 - COSMO energy = 6.499445226959 + Total SCF energy = -595.395825717671 + One-electron energy = -1056.639519373119 + Two-electron energy = 346.122541812684 + Nuclear repulsion energy = 108.112742964427 + COSMO energy = 7.008408878336 - Time for solution = 0.5s + Time for solution = 0.9s Final eigenvalues ----------------- 1 - 1 -103.9990 - 2 -25.9211 - 3 -11.2554 - 4 -10.3882 - 5 -7.8513 - 6 -7.8504 - 7 -7.8504 - 8 -1.3286 - 9 -0.9865 - 10 -0.9245 - 11 -0.6326 - 12 -0.6161 - 13 -0.4325 - 14 -0.4309 - 15 -0.4222 - 16 -0.3824 - 17 -0.3821 - 18 -0.3515 - 19 0.1384 - 20 0.2950 - 21 0.3482 - 22 0.3798 - 23 0.7400 - 24 0.8382 - 25 0.8397 - 26 0.9232 - 27 0.9523 - 28 0.9618 + 1 -104.0508 + 2 -25.8171 + 3 -11.0790 + 4 -10.4575 + 5 -7.9223 + 6 -7.9161 + 7 -7.9159 + 8 -1.2783 + 9 -1.2152 + 10 -0.8672 + 11 -0.6892 + 12 -0.6487 + 13 -0.5112 + 14 -0.4169 + 15 -0.4084 + 16 -0.3608 + 17 -0.3583 + 18 -0.2843 + 19 0.3136 + 20 0.3464 + 21 0.3897 + 22 0.5281 + 23 0.7720 + 24 0.8181 + 25 0.8340 + 26 0.8446 + 27 0.9273 + 28 1.0668 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.328611D+00 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.278349D+00 + MO Center= 4.0D-03, 1.9D+00, 6.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.812622 2 F s 10 -0.251427 2 F s - 11 0.233996 2 F s + 15 0.730918 2 F s 10 -0.226370 2 F s + 11 0.206493 2 F s 6 0.165435 1 C s - Vector 9 Occ=2.000000D+00 E=-9.864905D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 + Vector 9 Occ=2.000000D+00 E=-1.215229D+00 + MO Center= 4.6D-02, 2.3D-01, 1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.458213 6 Cl s 34 0.432264 6 Cl s - 26 -0.376603 6 Cl s 6 0.336148 1 C s + 6 0.439395 1 C s 30 0.414019 6 Cl s + 15 -0.329199 2 F s 26 -0.328867 6 Cl s + 34 0.226919 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.245196D-01 - MO Center= 3.2D-02, 1.0D-01, 4.3D-02, r^2= 2.6D+00 + Vector 10 Occ=2.000000D+00 E=-8.672335D-01 + MO Center= 1.4D-02, 1.1D-03, 7.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.505838 1 C s 34 -0.357618 6 Cl s - 30 -0.321009 6 Cl s 26 0.274911 6 Cl s - 2 0.195168 1 C s 1 -0.175385 1 C s + 6 0.559296 1 C s 34 -0.512421 6 Cl s + 30 -0.390011 6 Cl s 26 0.313993 6 Cl s + 1 -0.161222 1 C s 2 0.151828 1 C s - Vector 11 Occ=2.000000D+00 E=-6.325963D-01 - MO Center= 2.2D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.892276D-01 + MO Center= -2.0D-01, 3.6D-01, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.344738 1 C pz 9 0.261521 1 C pz - 19 0.246005 3 H s 3 0.191944 1 C px + 3 0.308290 1 C px 7 0.254413 1 C px + 23 -0.209824 5 H s 21 0.203970 4 H s + 5 -0.199125 1 C pz 31 0.175119 6 Cl px + 9 -0.168304 1 C pz - Vector 12 Occ=2.000000D+00 E=-6.161293D-01 - MO Center= -2.1D-01, 8.6D-01, -2.1D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-6.486898D-01 + MO Center= -1.0D-01, 5.4D-01, -9.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.349340 1 C px 7 0.259789 1 C px - 23 -0.230801 5 H s 21 0.228968 4 H s - 5 -0.202109 1 C pz 24 -0.165386 5 H s - 22 0.163436 4 H s 9 -0.150363 1 C pz + 5 0.247407 1 C pz 19 0.213323 3 H s + 4 0.205792 1 C py 9 0.198644 1 C pz + 33 0.185949 6 Cl pz 8 0.163920 1 C py + 15 -0.154830 2 F s - Vector 13 Occ=2.000000D+00 E=-4.324944D-01 - MO Center= 1.7D-01, 1.3D+00, 5.8D-01, r^2= 4.3D+00 + Vector 13 Occ=2.000000D+00 E=-5.111887D-01 + MO Center= 6.7D-02, -6.7D-02, 9.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.374753 2 F pz 14 0.310307 2 F pz - 32 0.283149 6 Cl py 36 0.250947 6 Cl py - 16 0.228099 2 F px 8 -0.224076 1 C py - 12 0.188863 2 F px 17 0.159092 2 F py + 32 0.412858 6 Cl py 34 -0.260008 6 Cl s + 36 0.234152 6 Cl py 4 -0.231266 1 C py + 33 -0.211782 6 Cl pz 8 -0.191930 1 C py + 28 -0.191056 6 Cl py 9 0.154372 1 C pz + 31 -0.154498 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.308893D-01 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 5.7D-01 + Vector 14 Occ=2.000000D+00 E=-4.168500D-01 + MO Center= 2.1D-01, 3.7D-02, 3.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.526942 2 F px 12 0.434229 2 F px - 18 -0.333668 2 F pz 14 -0.275036 2 F pz + 33 0.433231 6 Cl pz 37 0.401270 6 Cl pz + 36 0.253252 6 Cl py 32 0.251242 6 Cl py + 17 0.208226 2 F py 29 -0.199208 6 Cl pz + 13 0.175496 2 F py 18 0.173961 2 F pz - Vector 15 Occ=2.000000D+00 E=-4.222384D-01 - MO Center= 1.7D-01, 1.9D+00, 7.2D-01, r^2= 3.1D+00 + Vector 15 Occ=2.000000D+00 E=-4.083887D-01 + MO Center= 2.1D-01, -4.7D-01, 2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.404598 2 F py 13 0.334390 2 F py - 18 -0.295447 2 F pz 14 -0.244387 2 F pz - 16 -0.237286 2 F px 36 0.201218 6 Cl py - 32 0.200109 6 Cl py 12 -0.196225 2 F px + 31 0.512958 6 Cl px 35 0.495454 6 Cl px + 27 -0.235944 6 Cl px 33 -0.234017 6 Cl pz + 37 -0.229090 6 Cl pz 3 -0.151877 1 C px - Vector 16 Occ=2.000000D+00 E=-3.823503D-01 - MO Center= 3.1D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 + Vector 16 Occ=2.000000D+00 E=-3.607777D-01 + MO Center= 2.6D-03, 2.2D+00, 8.3D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.534432 6 Cl pz 33 0.522539 6 Cl pz - 29 -0.248326 6 Cl pz 35 0.198793 6 Cl px - 31 0.193781 6 Cl px + 18 0.430661 2 F pz 16 -0.357910 2 F px + 14 0.339898 2 F pz 17 -0.307113 2 F py + 12 -0.283149 2 F px 13 -0.243295 2 F py - Vector 17 Occ=2.000000D+00 E=-3.820606D-01 - MO Center= 3.1D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.582675D-01 + MO Center= 6.7D-03, 2.2D+00, 8.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.534779 6 Cl px 31 0.523614 6 Cl px - 27 -0.248740 6 Cl px 37 -0.197298 6 Cl pz - 33 -0.193337 6 Cl pz + 16 0.516189 2 F px 12 0.411540 2 F px + 20 0.326018 3 H s 18 0.293591 2 F pz + 14 0.227080 2 F pz 6 -0.214456 1 C s + 17 -0.190238 2 F py 13 -0.163509 2 F py - Vector 18 Occ=2.000000D+00 E=-3.515227D-01 - MO Center= 2.5D-01, 3.3D-01, 4.9D-01, r^2= 5.4D+00 + Vector 18 Occ=2.000000D+00 E=-2.842928D-01 + MO Center= 7.9D-03, 1.4D+00, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.458123 6 Cl py 32 0.412444 6 Cl py - 17 -0.382761 2 F py 13 -0.305264 2 F py - 28 -0.197585 6 Cl py 18 -0.167517 2 F pz + 17 0.430902 2 F py 6 0.368435 1 C s + 13 0.338675 2 F py 18 0.312630 2 F pz + 36 -0.255258 6 Cl py 14 0.245236 2 F pz + 9 0.226817 1 C pz 4 0.223159 1 C py + 32 -0.220156 6 Cl py 8 0.208669 1 C py - Vector 19 Occ=0.000000D+00 E= 1.383506D-01 - MO Center= -5.4D-02, 9.4D-01, 7.9D-02, r^2= 2.1D+00 + Vector 19 Occ=0.000000D+00 E= 3.136373D-01 + MO Center= -9.3D-02, -2.6D-02, -1.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.713367 1 C py 4 0.440731 1 C py - 36 0.278599 6 Cl py 17 0.236732 2 F py - 32 0.181952 6 Cl py 18 0.169365 2 F pz - 15 -0.162201 2 F s 13 0.158070 2 F py + 6 2.790635 1 C s 34 -1.284851 6 Cl s + 24 -0.983320 5 H s 36 -0.981359 6 Cl py + 8 -0.964076 1 C py 22 -0.865268 4 H s + 37 0.675348 6 Cl pz 35 0.478834 6 Cl px + 9 0.253758 1 C pz 4 -0.211741 1 C py - Vector 20 Occ=0.000000D+00 E= 2.949823D-01 - MO Center= -2.9D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.463531D-01 + MO Center= -7.9D-02, 3.6D-01, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.132495 1 C s 24 -1.265525 5 H s - 22 -1.248302 4 H s 20 -0.587608 3 H s - 9 -0.332288 1 C pz 7 -0.189468 1 C px - 1 -0.160255 1 C s + 22 1.379603 4 H s 9 1.021152 1 C pz + 24 0.775518 5 H s 34 -0.776038 6 Cl s + 36 -0.742852 6 Cl py 6 -0.668698 1 C s + 8 -0.631343 1 C py 7 0.396237 1 C px + 37 0.351285 6 Cl pz 35 0.334744 6 Cl px - Vector 21 Occ=0.000000D+00 E= 3.481872D-01 - MO Center= -3.5D-01, 8.0D-01, -5.0D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.897479D-01 + MO Center= -6.9D-01, 3.3D-01, -5.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.543054 4 H s 24 -1.515633 5 H s - 7 -1.222641 1 C px 9 0.734813 1 C pz - 3 -0.263030 1 C px 8 -0.166402 1 C py - 5 0.157601 1 C pz + 24 2.411604 5 H s 22 -1.821516 4 H s + 7 1.696681 1 C px 9 -1.140530 1 C pz + 6 -0.498645 1 C s 20 0.231732 3 H s + 3 0.214018 1 C px 37 0.186326 6 Cl pz - Vector 22 Occ=0.000000D+00 E= 3.798072D-01 - MO Center= 3.6D-01, 1.0D+00, 8.0D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 5.280673D-01 + MO Center= 1.3D-01, 6.7D-01, 1.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.129683 3 H s 9 -1.291272 1 C pz - 7 -0.736806 1 C px 24 -0.643449 5 H s - 22 -0.625606 4 H s 6 -0.596310 1 C s - 8 -0.245204 1 C py 5 -0.221427 1 C pz + 20 3.134109 3 H s 6 -1.933280 1 C s + 9 -1.221094 1 C pz 8 -1.087877 1 C py + 7 -0.890516 1 C px 30 -0.585789 6 Cl s + 34 0.561888 6 Cl s 15 -0.555382 2 F s + 24 -0.526583 5 H s 17 0.313587 2 F py - Vector 23 Occ=0.000000D+00 E= 7.400428D-01 - MO Center= 3.5D-01, -1.8D+00, 2.0D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 7.719950D-01 + MO Center= 3.9D-01, -9.4D-01, 4.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.743427 6 Cl s 34 -1.612114 6 Cl s - 26 -0.414236 6 Cl s 32 -0.335036 6 Cl py - 36 0.301459 6 Cl py 6 -0.211241 1 C s - 4 -0.158095 1 C py + 34 1.042095 6 Cl s 30 -0.939457 6 Cl s + 32 0.856837 6 Cl py 36 -0.746366 6 Cl py + 8 0.458311 1 C py 6 0.372663 1 C s + 33 -0.357055 6 Cl pz 31 -0.323593 6 Cl px + 20 -0.313605 3 H s 37 0.286699 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.381611D-01 - MO Center= 1.6D-01, -9.8D-01, 1.4D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.181180D-01 + MO Center= 1.5D-01, -7.3D-01, 7.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.079101 6 Cl pz 37 -0.966361 6 Cl pz - 9 -0.709859 1 C pz 29 -0.315381 6 Cl pz - 5 0.312657 1 C pz 21 -0.285027 4 H s - 19 0.227916 3 H s 22 -0.184097 4 H s - 20 0.156755 3 H s + 37 1.072446 6 Cl pz 33 -0.926916 6 Cl pz + 34 -0.900088 6 Cl s 35 0.634802 6 Cl px + 30 0.628605 6 Cl s 31 -0.534783 6 Cl px + 32 -0.389631 6 Cl py 20 0.315281 3 H s + 24 0.315290 5 H s 22 0.259734 4 H s - Vector 25 Occ=0.000000D+00 E= 8.397352D-01 - MO Center= 2.7D-01, -9.6D-01, 1.2D-01, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.339657D-01 + MO Center= 3.5D-01, -6.9D-01, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.063181 6 Cl px 35 -0.953580 6 Cl px - 7 -0.680179 1 C px 27 -0.310602 6 Cl px - 3 0.306258 1 C px 23 -0.302020 5 H s - 24 -0.196044 5 H s 32 0.194382 6 Cl py - 36 -0.175374 6 Cl py 19 0.171007 3 H s + 35 -1.104052 6 Cl px 31 1.026912 6 Cl px + 37 0.706177 6 Cl pz 33 -0.629086 6 Cl pz + 24 -0.344376 5 H s 22 0.319763 4 H s + 27 -0.290556 6 Cl px 29 0.176595 6 Cl pz + 9 -0.171417 1 C pz 36 -0.153511 6 Cl py - Vector 26 Occ=0.000000D+00 E= 9.232295D-01 - MO Center= 1.7D-01, -9.2D-01, 7.3D-02, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.445642D-01 + MO Center= -3.6D-01, 1.9D-01, -3.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.173605 6 Cl py 32 1.120650 6 Cl py - 34 -0.478154 6 Cl s 30 0.435456 6 Cl s - 8 -0.319489 1 C py 21 0.316770 4 H s - 28 -0.317522 6 Cl py 23 0.305122 5 H s - 9 0.290090 1 C pz 7 0.186976 1 C px + 34 1.641552 6 Cl s 30 -1.195052 6 Cl s + 20 -0.779537 3 H s 8 0.720765 1 C py + 36 0.662136 6 Cl py 7 0.619287 1 C px + 9 0.536188 1 C pz 24 -0.478794 5 H s + 22 -0.468960 4 H s 23 0.414826 5 H s - Vector 27 Occ=0.000000D+00 E= 9.522625D-01 - MO Center= 9.4D-02, 3.7D-01, 1.5D-01, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 9.272527D-01 + MO Center= 3.3D-01, 5.4D-01, 2.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.227732 1 C px 3 -0.640215 1 C px - 35 -0.610323 6 Cl px 9 -0.554607 1 C pz - 31 0.555053 6 Cl px 23 0.440332 5 H s - 21 -0.388371 4 H s 5 0.287808 1 C pz - 37 0.286589 6 Cl pz 33 -0.261274 6 Cl pz + 20 1.912115 3 H s 34 -1.472316 6 Cl s + 36 -1.152993 6 Cl py 30 0.960891 6 Cl s + 7 0.745770 1 C px 32 0.496213 6 Cl py + 6 -0.493509 1 C s 15 -0.469345 2 F s + 4 -0.403719 1 C py 19 -0.399855 3 H s - Vector 28 Occ=0.000000D+00 E= 9.618388D-01 - MO Center= -1.0D-01, 2.5D-01, -8.6D-02, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 1.066846D+00 + MO Center= -9.6D-02, 6.3D-01, -9.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.277339 1 C pz 5 -0.661579 1 C pz - 37 -0.595086 6 Cl pz 7 0.587459 1 C px - 33 0.540583 6 Cl pz 19 -0.417876 3 H s - 3 -0.334926 1 C px 35 -0.289308 6 Cl px - 31 0.269770 6 Cl px 21 0.253094 4 H s + 9 -1.567412 1 C pz 7 1.464011 1 C px + 34 1.015641 6 Cl s 20 -0.954424 3 H s + 22 -0.880467 4 H s 24 0.837047 5 H s + 8 0.708265 1 C py 36 0.706744 6 Cl py + 5 0.664104 1 C pz 21 -0.541763 4 H s center of mass -------------- - x = 0.34267726 y = 0.32271640 z = 0.63304362 + x = 0.18663414 y = 0.76177633 z = 0.63590670 moments of inertia (a.u.) ------------------ - 879.041213879866 40.407132002275 -2.133966510299 - 40.407132002275 49.346344625738 -118.023313748752 - -2.133966510299 -118.023313748752 854.125780949912 + 435.637751100602 42.593777860968 -9.290485471426 + 42.593777860968 65.970487143876 -55.627455859576 + -9.290485471426 -55.627455859576 403.969972818538 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.67 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 + 1 C 6 7.04 1.99 0.39 1.90 1.22 1.54 + 2 F 9 9.81 1.98 0.42 2.49 1.56 3.36 + 3 H 1 0.56 0.52 0.04 + 4 H 1 0.76 0.51 0.25 + 5 H 1 0.75 0.55 0.20 + 6 Cl 17 17.09 2.00 1.96 5.91 1.11 3.12 0.86 2.14 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -125498,19 +87027,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.844317 0.000000 11.080239 - 1 0 1 0 -0.029657 0.000000 12.463478 - 1 0 0 1 -1.491135 0.000000 20.746820 + 1 1 0 0 -0.304951 0.000000 5.461077 + 1 0 1 0 -2.721887 0.000000 26.631653 + 1 0 0 1 -1.627272 0.000000 19.809705 - 2 2 0 0 -19.841010 0.000000 12.892549 - 2 1 1 0 0.475996 0.000000 -16.310268 - 2 1 0 1 -0.512582 0.000000 8.215830 - 2 0 2 0 -44.914467 0.000000 411.425999 - 2 0 1 1 -5.035923 0.000000 62.313291 - 2 0 0 2 -21.472007 0.000000 33.942613 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.156100 0.000000 12.037424 + 2 1 1 0 0.570657 0.000000 -16.393733 + 2 1 0 1 -0.911775 0.000000 8.171046 + 2 0 2 0 -35.951257 0.000000 206.254782 + 2 0 1 1 -5.032712 0.000000 40.836221 + 2 0 0 2 -21.785686 0.000000 39.530207 NWChem Gradients Module ----------------------- @@ -125527,959 +87053,935 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.184455 1.709091 -0.019083 -0.010482 -0.014500 -0.022962 - 2 F 0.311577 5.177884 1.694710 0.012887 0.010842 0.024666 - 3 H 0.783663 2.042882 1.699565 -0.000542 0.020067 0.003599 - 4 H 0.783111 1.709548 -1.800451 0.000291 -0.010548 -0.004641 - 5 H -2.172266 1.301263 -0.060042 -0.002768 -0.011561 -0.003594 - 6 Cl 0.587545 -2.908572 0.339403 0.000615 0.005701 0.002931 + 1 C -0.498630 1.051361 -0.710724 0.001889 0.035904 0.203850 + 2 F 0.004578 4.287139 1.602056 -0.006892 -0.088980 -0.064109 + 3 H 0.188344 2.044704 0.454773 -0.067751 -0.196391 -0.099651 + 4 H 0.543761 0.958635 -2.271958 0.005908 -0.030521 0.094020 + 5 H -2.133133 0.759061 -0.186768 0.196473 -0.023765 0.013391 + 6 Cl 0.577216 -1.295480 0.685853 -0.129627 0.303753 -0.147500 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 5 energy= -595.645593 - string: running bead 6 + string: finished bead 2 energy= -595.395826 + string: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15405874 1.47730420 -0.02489571 2.000 - 2 0.56850976 5.18327639 2.13433316 1.720 - 3 0.75522711 2.18907115 1.68420833 1.300 - 4 0.78360127 1.70643404 -1.80213184 1.300 - 5 -2.17279834 1.30114475 -0.06015826 1.300 - 6 0.56962501 -2.74721765 0.32540034 2.050 + 1 -0.62630379 0.99718522 -1.21868261 2.000 + 2 0.43194455 4.71796047 2.66324591 1.720 + 3 -0.15340525 2.57253145 -0.06441118 1.300 + 4 0.80684687 0.96585519 -2.47218069 1.300 + 5 -2.22453462 0.72877646 -0.10283659 1.300 + 6 0.74580990 -1.80131324 1.17826198 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 20, 161 ) 161 - 2 ( 26, 437 ) 437 - 3 ( 6, 62 ) 62 - 4 ( 11, 161 ) 161 - 5 ( 16, 152 ) 152 - 6 ( 28, 476 ) 476 - number of -cosmo- surface points = 107 - molecular surface = 89.751 angstrom**2 - molecular volume = 55.216 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 275.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 275.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.746D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6384687290 1.07D-03 3.86D-04 270.7 - 2 -595.6384685728 1.84D-05 1.13D-05 270.7 - 3 -595.6384689111 2.10D-06 9.19D-07 270.8 - 4 -595.6384688163 1.16D-06 4.69D-07 271.0 - 5 -595.6384688936 9.62D-07 6.34D-07 271.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6384688936 - (electrostatic) solvation energy = 595.6384688936 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.638468893563 - One-electron energy = -1002.735517298267 - Two-electron energy = 319.381501961212 - Nuclear repulsion energy = 81.260470194167 - COSMO energy = 6.455076249325 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0312 - 2 -25.8565 - 3 -11.2417 - 4 -10.4209 - 5 -7.8843 - 6 -7.8826 - 7 -7.8826 - 8 -1.2798 - 9 -1.0176 - 10 -0.9181 - 11 -0.6128 - 12 -0.6113 - 13 -0.4358 - 14 -0.4059 - 15 -0.4043 - 16 -0.3838 - 17 -0.3776 - 18 -0.3394 - 19 0.1319 - 20 0.2990 - 21 0.3488 - 22 0.4145 - 23 0.7361 - 24 0.8212 - 25 0.8241 - 26 0.9054 - 27 0.9564 - 28 0.9741 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279849D+00 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818725 2 F s 10 -0.251772 2 F s - 11 0.230631 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.017634D+00 - MO Center= 2.0D-01, -8.8D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496424 6 Cl s 34 0.448121 6 Cl s - 26 -0.403299 6 Cl s 6 0.295613 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.181242D-01 - MO Center= -1.5D-02, 2.9D-01, -4.2D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.554080 1 C s 34 -0.319764 6 Cl s - 30 -0.277151 6 Cl s 26 0.236872 6 Cl s - 2 0.201500 1 C s 1 -0.186652 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.127822D-01 - MO Center= -1.1D-01, 7.8D-01, -2.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.292440 1 C px 5 -0.274332 1 C pz - 21 0.251160 4 H s 7 0.215350 1 C px - 9 -0.210186 1 C pz 23 -0.195716 5 H s - 22 0.181037 4 H s - - Vector 12 Occ=2.000000D+00 E=-6.112780D-01 - MO Center= -3.9D-02, 9.9D-01, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.283551 1 C pz 3 0.262256 1 C px - 9 0.233955 1 C pz 19 0.234255 3 H s - 7 0.209717 1 C px 23 -0.170558 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.357788D-01 - MO Center= 2.3D-01, -4.6D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458173 6 Cl py 36 0.420170 6 Cl py - 28 -0.217992 6 Cl py 8 -0.199904 1 C py - 17 0.170830 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.059207D-01 - MO Center= 3.0D-01, -1.3D+00, 2.1D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.501251 6 Cl pz 37 0.489949 6 Cl pz - 31 0.257582 6 Cl px 35 0.251667 6 Cl px - 29 -0.235981 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.043327D-01 - MO Center= 2.9D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504976 6 Cl px 35 0.494031 6 Cl px - 33 -0.261600 6 Cl pz 37 -0.256049 6 Cl pz - 27 -0.237611 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.837765D-01 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.545700 2 F px 12 0.438980 2 F px - 18 -0.317939 2 F pz 14 -0.255824 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.776009D-01 - MO Center= 3.0D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.475856 2 F pz 14 0.381383 2 F pz - 16 0.310124 2 F px 12 0.249810 2 F px - 17 -0.226357 2 F py 20 0.216259 3 H s - 13 -0.190087 2 F py 6 -0.166040 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.393896D-01 - MO Center= 2.8D-01, 1.8D+00, 8.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508003 2 F py 13 0.405947 2 F py - 36 -0.279915 6 Cl py 32 -0.238386 6 Cl py - 6 0.218860 1 C s 18 0.217140 2 F pz - 14 0.171158 2 F pz 9 0.169064 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.318543D-01 - MO Center= -6.3D-03, 4.5D-01, 4.7D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771312 1 C py 36 0.445281 6 Cl py - 4 0.422597 1 C py 6 -0.279479 1 C s - 32 0.246735 6 Cl py 34 0.177079 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.989963D-01 - MO Center= -3.5D-01, 8.0D-01, -4.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.082536 1 C s 24 -1.329706 5 H s - 22 -1.298071 4 H s 9 -0.460949 1 C pz - 20 -0.405266 3 H s 7 -0.302878 1 C px - 1 -0.153757 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.487931D-01 - MO Center= -3.4D-01, 7.9D-01, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.561175 4 H s 24 -1.522419 5 H s - 7 -1.244382 1 C px 9 0.746330 1 C pz - 3 -0.255834 1 C px 8 -0.172760 1 C py - 5 0.153260 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.144907D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.152578 3 H s 9 -1.208168 1 C pz - 6 -0.772030 1 C s 7 -0.661056 1 C px - 22 -0.485152 4 H s 24 -0.487407 5 H s - 8 -0.374857 1 C py 15 -0.286676 2 F s - 17 0.261934 2 F py 5 -0.208667 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.360906D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.723017 6 Cl s 34 -1.629924 6 Cl s - 32 -0.422753 6 Cl py 26 -0.401628 6 Cl s - 36 0.341326 6 Cl py 6 -0.167268 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.212218D-01 - MO Center= 2.2D-01, -1.0D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053659 6 Cl pz 37 -0.943100 6 Cl pz - 9 -0.501365 1 C pz 31 0.329804 6 Cl px - 29 -0.307159 6 Cl pz 35 -0.294327 6 Cl px - 5 0.271979 1 C pz 19 0.261277 3 H s - 21 -0.185728 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.240620D-01 - MO Center= 2.6D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.042615 6 Cl px 35 -0.934580 6 Cl px - 7 -0.515774 1 C px 33 -0.343808 6 Cl pz - 37 0.308392 6 Cl pz 27 -0.303764 6 Cl px - 3 0.261252 1 C px 23 -0.262163 5 H s - 21 0.214525 4 H s 9 0.182610 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.054286D-01 - MO Center= 1.3D-01, -6.8D-01, 5.4D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.294646 6 Cl py 32 -1.053689 6 Cl py - 34 0.828974 6 Cl s 8 0.673397 1 C py - 30 -0.654477 6 Cl s 9 -0.309226 1 C pz - 21 -0.305587 4 H s 23 -0.293972 5 H s - 28 0.292925 6 Cl py 7 -0.240592 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.564452D-01 - MO Center= 9.2D-02, 3.4D-01, 1.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.264537 1 C px 9 -0.658486 1 C pz - 3 -0.640171 1 C px 35 -0.597465 6 Cl px - 31 0.489029 6 Cl px 23 0.450267 5 H s - 21 -0.416756 4 H s 5 0.329474 1 C pz - 37 0.317997 6 Cl pz 33 -0.261482 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.741390D-01 - MO Center= -8.7D-02, 1.8D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.261565 1 C pz 5 -0.681587 1 C pz - 7 0.632843 1 C px 37 -0.604628 6 Cl pz - 33 0.490776 6 Cl pz 19 -0.420509 3 H s - 3 -0.372660 1 C px 35 -0.339002 6 Cl px - 31 0.277872 6 Cl px 21 0.260257 4 H s - - - center of mass - -------------- - x = 0.40921837 y = 0.36775784 z = 0.74574614 - - moments of inertia (a.u.) - ------------------ - 858.685897167548 11.687959893803 -8.516507939615 - 11.687959893803 70.192287808024 -160.091193535235 - -8.516507939615 -160.091193535235 812.833786959785 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.961855 0.000000 13.241891 - 1 0 1 0 -1.291414 0.000000 14.007263 - 1 0 0 1 -1.958033 0.000000 24.413348 - - 2 2 0 0 -19.862362 0.000000 14.472721 - 2 1 1 0 -1.203338 0.000000 -1.284602 - 2 1 0 1 -1.141275 0.000000 14.085089 - 2 0 2 0 -45.629994 0.000000 392.591163 - 2 0 1 1 -8.121944 0.000000 84.681160 - 2 0 0 2 -23.101963 0.000000 48.890028 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.154059 1.477304 -0.024896 -0.011596 0.015974 -0.019857 - 2 F 0.568510 5.183276 2.134333 0.001733 0.001107 0.003486 - 3 H 0.755227 2.189071 1.684208 0.007833 0.000185 0.012684 - 4 H 0.783601 1.706434 -1.802132 0.001211 -0.003298 -0.000195 - 5 H -2.172798 1.301145 -0.060158 -0.001770 -0.004754 0.000330 - 6 Cl 0.569625 -2.747218 0.325400 0.002588 -0.009214 0.003552 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- -string: finished bead 6 energy= -595.638469 - string: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14075309 1.33478185 -0.02294273 2.000 - 2 0.91094702 5.08166497 2.66373973 1.720 - 3 0.72934268 2.27914316 1.65700391 1.300 - 4 0.76634630 1.69078844 -1.80066889 1.300 - 5 -2.17214355 1.30055976 -0.06103019 1.300 - 6 0.54824558 -2.59346906 0.33402571 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 169 ) 169 - 2 ( 28, 450 ) 450 - 3 ( 4, 35 ) 35 - 4 ( 11, 166 ) 166 - 5 ( 16, 159 ) 159 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 108 - molecular surface = 89.894 angstrom**2 - molecular volume = 55.344 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 276.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 276.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.894D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6450663388 8.03D-04 2.35D-04 271.7 - 2 -595.6450661760 1.16D-05 5.80D-06 271.7 - 3 -595.6450665308 2.88D-06 1.45D-06 271.8 - 4 -595.6450664219 5.36D-07 2.45D-07 271.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6450664219 - (electrostatic) solvation energy = 595.6450664219 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645066421884 - One-electron energy = -1004.629803379103 - Two-electron energy = 320.257086885475 - Nuclear repulsion energy = 82.270111734707 - COSMO energy = 6.457538337037 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8368 - 3 -11.2219 - 4 -10.4456 - 5 -7.9092 - 6 -7.9067 - 7 -7.9067 - 8 -1.2638 - 9 -1.0456 - 10 -0.9073 - 11 -0.6012 - 12 -0.5911 - 13 -0.4561 - 14 -0.4218 - 15 -0.4197 - 16 -0.3690 - 17 -0.3664 - 18 -0.3340 - 19 0.1464 - 20 0.3058 - 21 0.3503 - 22 0.4560 - 23 0.7332 - 24 0.8142 - 25 0.8167 - 26 0.8837 - 27 0.9614 - 28 0.9838 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.263804D+00 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819674 2 F s 10 -0.252004 2 F s - 11 0.230060 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.045647D+00 - MO Center= 2.0D-01, -8.9D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.511941 6 Cl s 34 0.442867 6 Cl s - 26 -0.412098 6 Cl s 6 0.284945 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.072737D-01 - MO Center= -3.3D-02, 3.3D-01, -2.1D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.582926 1 C s 34 -0.310169 6 Cl s - 30 -0.263644 6 Cl s 26 0.223010 6 Cl s - 2 0.193854 1 C s 1 -0.189139 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.011685D-01 - MO Center= -1.8D-01, 6.8D-01, -2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.328067 1 C px 7 0.253451 1 C px - 21 0.227947 4 H s 23 -0.220068 5 H s - 5 -0.208420 1 C pz 22 0.172176 4 H s - 24 -0.167356 5 H s 9 -0.162370 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.910809D-01 - MO Center= 6.4D-02, 9.4D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317356 1 C pz 9 0.276940 1 C pz - 19 0.230696 3 H s 3 0.190877 1 C px - 7 0.165486 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.560746D-01 - MO Center= 2.2D-01, -7.0D-01, 2.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481234 6 Cl py 36 0.416371 6 Cl py - 28 -0.228240 6 Cl py 8 -0.206642 1 C py - 4 -0.176614 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.218464D-01 - MO Center= 2.9D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.505982 6 Cl pz 37 0.477725 6 Cl pz - 31 0.266279 6 Cl px 35 0.251333 6 Cl px - 29 -0.236373 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.196634D-01 - MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.509885 6 Cl px 35 0.482174 6 Cl px - 33 -0.270789 6 Cl pz 37 -0.256107 6 Cl pz - 27 -0.238042 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.689846D-01 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.569506 2 F px 12 0.454780 2 F px - 18 -0.288547 2 F pz 14 -0.230945 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.664458D-01 - MO Center= 4.8D-01, 2.6D+00, 1.4D+00, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.507258 2 F pz 14 0.401585 2 F pz - 16 0.284395 2 F px 17 -0.250799 2 F py - 12 0.226079 2 F px 13 -0.208611 2 F py - 20 0.157074 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.340460D-01 - MO Center= 4.1D-01, 2.1D+00, 1.2D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.509248 2 F py 13 0.411714 2 F py - 6 0.295088 1 C s 18 0.238666 2 F pz - 9 0.229937 1 C pz 20 -0.203436 3 H s - 14 0.191833 2 F pz 36 -0.176465 6 Cl py - 5 0.154225 1 C pz 32 -0.150009 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.464112D-01 - MO Center= 2.6D-02, 1.5D-01, 4.3D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.828837 1 C py 36 0.596428 6 Cl py - 6 -0.495279 1 C s 4 0.386823 1 C py - 34 0.296986 6 Cl s 32 0.283101 6 Cl py - 30 0.153885 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.057906D-01 - MO Center= -3.7D-01, 7.9D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.022158 1 C s 24 -1.362913 5 H s - 22 -1.331235 4 H s 9 -0.556247 1 C pz - 7 -0.375882 1 C px 20 -0.278374 3 H s - 8 0.199627 1 C py 30 0.150268 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.503387D-01 - MO Center= -3.4D-01, 7.8D-01, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.552136 4 H s 24 -1.511432 5 H s - 7 -1.246289 1 C px 9 0.752517 1 C pz - 3 -0.249223 1 C px 8 -0.170657 1 C py - 5 0.150324 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.559629D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.154762 3 H s 9 -1.130653 1 C pz - 6 -0.894090 1 C s 7 -0.603504 1 C px - 8 -0.497643 1 C py 15 -0.372038 2 F s - 22 -0.358446 4 H s 24 -0.360001 5 H s - 17 0.334078 2 F py 5 -0.201667 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.332147D-01 - MO Center= 3.5D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.706256 6 Cl s 34 -1.659815 6 Cl s - 32 -0.477180 6 Cl py 26 -0.390143 6 Cl s - 36 0.343001 6 Cl py 8 -0.171873 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.142334D-01 - MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.060566 6 Cl pz 37 -0.963442 6 Cl pz - 31 0.394520 6 Cl px 35 -0.356019 6 Cl px - 9 -0.320716 1 C pz 29 -0.307553 6 Cl pz - 19 0.238224 3 H s 5 0.221379 1 C pz - 36 -0.201712 6 Cl py 32 0.191724 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.167424D-01 - MO Center= 2.6D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.052288 6 Cl px 35 -0.954926 6 Cl px - 33 -0.416043 6 Cl pz 37 0.377664 6 Cl pz - 7 -0.367798 1 C px 27 -0.305090 6 Cl px - 23 -0.228455 5 H s 3 0.211404 1 C px - 21 0.200064 4 H s 9 0.162651 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.837371D-01 - MO Center= 1.4D-01, -6.6D-01, 7.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.416127 6 Cl py 34 1.105427 6 Cl s - 32 -1.018073 6 Cl py 8 0.884798 1 C py - 30 -0.790424 6 Cl s 4 -0.309093 1 C py - 28 0.281220 6 Cl py 35 -0.261265 6 Cl px - 21 -0.242171 4 H s 23 -0.237011 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.614002D-01 - MO Center= 7.3D-02, 3.7D-01, 1.7D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.268310 1 C px 9 -0.726875 1 C pz - 3 -0.644046 1 C px 35 -0.565468 6 Cl px - 23 0.462684 5 H s 21 -0.449943 4 H s - 31 0.409556 6 Cl px 5 0.367052 1 C pz - 37 0.330804 6 Cl pz 33 -0.241117 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.837548D-01 - MO Center= -1.1D-01, 2.7D-01, -1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.258653 1 C pz 5 -0.702770 1 C pz - 7 0.696155 1 C px 37 -0.571358 6 Cl pz - 3 -0.413421 1 C px 33 0.408858 6 Cl pz - 19 -0.398868 3 H s 35 -0.337742 6 Cl px - 21 0.300533 4 H s 23 0.287736 5 H s - - - center of mass - -------------- - x = 0.49437469 y = 0.39399482 z = 0.89585489 - - moments of inertia (a.u.) - ------------------ - 835.677190703651 -22.666740848524 -21.948325227251 - -22.666740848524 104.916106113257 -202.812897536269 - -21.948325227251 -202.812897536269 761.831318389608 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.46 1.22 1.53 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.50 2.00 1.96 5.91 1.09 2.95 0.92 2.68 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.149258 0.000000 15.997725 - 1 0 1 0 -2.015656 0.000000 14.925193 - 1 0 0 1 -2.409631 0.000000 29.309743 - - 2 2 0 0 -20.249770 0.000000 18.534469 - 2 1 1 0 -3.009605 0.000000 16.496318 - 2 1 0 1 -2.205596 0.000000 24.932440 - 2 0 2 0 -44.123993 0.000000 367.187830 - 2 0 1 1 -10.676160 0.000000 107.568130 - 2 0 0 2 -25.421051 0.000000 71.751282 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.140753 1.334782 -0.022943 -0.010220 0.014628 -0.016949 - 2 F 0.910947 5.081665 2.663740 -0.000996 0.004161 -0.001567 - 3 H 0.729343 2.279143 1.657004 0.008735 -0.005115 0.012943 - 4 H 0.766346 1.690788 -1.800669 0.002162 0.000592 0.001135 - 5 H -2.172144 1.300560 -0.061030 -0.001854 -0.001019 0.002408 - 6 Cl 0.548246 -2.593469 0.334026 0.002172 -0.013247 0.002031 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- -string: finished bead 7 energy= -595.645066 - string: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13093784 1.27591893 -0.01421186 2.000 - 2 1.32939757 4.86300931 3.29050417 1.720 - 3 0.71109551 2.30679150 1.63486803 1.300 - 4 0.75065565 1.68527601 -1.79895996 1.300 - 5 -2.16329939 1.29945344 -0.07345430 1.300 - 6 0.56022034 -2.45831110 0.37834768 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 179 ) 179 - 2 ( 29, 472 ) 472 - 3 ( 4, 11 ) 11 - 4 ( 11, 168 ) 168 - 5 ( 16, 160 ) 160 - 6 ( 28, 463 ) 463 + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 number of -cosmo- surface points = 109 - molecular surface = 90.930 angstrom**2 - molecular volume = 56.073 angstrom**3 - G(cav/disp) = 1.315 kcal/mol + molecular surface = 105.696 angstrom**2 + molecular volume = 65.456 angstrom**3 + G(cav/disp) = 1.388 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 274.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 275.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5704338765 3.43D-02 9.71D-03 275.0 + 2 -595.5704937999 8.76D-04 4.09D-04 275.1 + 3 -595.5704939994 1.41D-04 1.05D-04 275.4 + 4 -595.5704940041 3.00D-05 2.43D-05 275.6 + 5 -595.5704940074 6.91D-06 5.66D-06 275.8 + 6 -595.5704940072 1.62D-06 1.33D-06 276.0 + 7 -595.5704940086 3.86D-07 3.11D-07 276.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5704940086 + (electrostatic) solvation energy = 595.5704940086 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.570494008609 + One-electron energy = -1012.495534174047 + Two-electron energy = 324.159654208245 + Nuclear repulsion energy = 85.901489313988 + COSMO energy = 6.863896643205 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0575 + 2 -25.8135 + 3 -11.2233 + 4 -10.4493 + 5 -7.9128 + 6 -7.9102 + 7 -7.9101 + 8 -1.2393 + 9 -1.0732 + 10 -0.9352 + 11 -0.6998 + 12 -0.5509 + 13 -0.4448 + 14 -0.4258 + 15 -0.4141 + 16 -0.3495 + 17 -0.3490 + 18 -0.3299 + 19 0.1247 + 20 0.2587 + 21 0.3916 + 22 0.4282 + 23 0.7326 + 24 0.8141 + 25 0.8441 + 26 0.8828 + 27 0.9311 + 28 1.0489 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.239271D+00 + MO Center= 2.3D-01, 2.5D+00, 1.4D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.826579 2 F s 10 -0.252977 2 F s + 11 0.229678 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.073208D+00 + MO Center= 1.2D-01, -3.6D-01, 1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.456632 6 Cl s 6 0.382068 1 C s + 34 0.378961 6 Cl s 26 -0.366941 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.352492D-01 + MO Center= -2.4D-02, 7.4D-02, -1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.523444 1 C s 34 -0.386705 6 Cl s + 30 -0.351505 6 Cl s 26 0.291821 6 Cl s + 2 0.177354 1 C s 1 -0.171233 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.997656D-01 + MO Center= -2.7D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.308661 1 C px 7 0.276546 1 C px + 5 -0.261658 1 C pz 21 0.239096 4 H s + 9 -0.236339 1 C pz 23 -0.204710 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.508662D-01 + MO Center= -2.0D-01, 5.2D-01, -2.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.305720 1 C py 8 0.266876 1 C py + 19 0.230431 3 H s 20 0.187203 3 H s + 5 0.169505 1 C pz 33 0.153593 6 Cl pz + + Vector 13 Occ=2.000000D+00 E=-4.448123D-01 + MO Center= 2.1D-01, -6.5D-01, 3.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.461651 6 Cl py 36 0.412914 6 Cl py + 33 -0.221224 6 Cl pz 28 -0.218151 6 Cl py + 37 -0.187986 6 Cl pz 9 0.162199 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.258100D-01 + MO Center= 3.8D-01, -9.1D-01, 5.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.389543 6 Cl px 33 -0.385311 6 Cl pz + 35 0.369135 6 Cl px 37 -0.362386 6 Cl pz + 32 -0.201391 6 Cl py 36 -0.192135 6 Cl py + 27 -0.181836 6 Cl px 29 0.179698 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.140727D-01 + MO Center= 2.8D-01, -6.3D-01, 4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.409418 6 Cl px 35 0.388016 6 Cl px + 33 0.301660 6 Cl pz 37 0.280347 6 Cl pz + 32 0.200574 6 Cl py 36 0.192113 6 Cl py + 27 -0.190863 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.495131D-01 + MO Center= 2.3D-01, 2.5D+00, 1.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.607058 2 F px 12 0.481602 2 F px + 18 -0.187478 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.489629D-01 + MO Center= 2.3D-01, 2.5D+00, 1.4D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.515048 2 F py 13 0.408412 2 F py + 18 -0.331740 2 F pz 14 -0.263656 2 F pz + 16 -0.194864 2 F px 12 -0.154767 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.298968D-01 + MO Center= 1.7D-01, 2.3D+00, 1.2D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.471034 2 F pz 14 0.382640 2 F pz + 17 0.338950 2 F py 20 -0.319889 3 H s + 6 0.285440 1 C s 13 0.276452 2 F py + 8 0.215389 1 C py 9 0.169770 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.246679D-01 + MO Center= -1.8D-01, 2.1D-01, -3.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.563479 1 C pz 8 0.522585 1 C py + 36 0.445493 6 Cl py 7 -0.408356 1 C px + 37 -0.373418 6 Cl pz 34 0.323816 6 Cl s + 6 -0.267117 1 C s 4 0.245099 1 C py + 5 -0.229770 1 C pz 32 0.214840 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.587500D-01 + MO Center= -4.6D-01, 3.9D-01, -6.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.805329 1 C s 24 -1.250424 5 H s + 22 -1.103539 4 H s 8 -0.336773 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.916155D-01 + MO Center= -2.4D-01, 3.9D-01, -8.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.240020 4 H s 24 -1.975444 5 H s + 7 -1.573437 1 C px 9 1.209124 1 C pz + 3 -0.247228 1 C px 6 -0.241461 1 C s + 5 0.179902 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.281726D-01 + MO Center= -1.2D-01, 1.2D+00, -9.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.005804 3 H s 6 -1.477312 1 C s + 8 -0.892741 1 C py 9 -0.746501 1 C pz + 24 0.268857 5 H s 30 -0.255160 6 Cl s + 15 -0.245739 2 F s 18 0.229987 2 F pz + 4 -0.209021 1 C py 34 0.206665 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.325525D-01 + MO Center= 5.5D-01, -1.2D+00, 7.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.643913 6 Cl s 34 -1.578441 6 Cl s + 32 -0.412618 6 Cl py 26 -0.378613 6 Cl s + 36 0.330292 6 Cl py 20 0.304686 3 H s + 33 0.257240 6 Cl pz 6 -0.244999 1 C s + 31 0.213734 6 Cl px 37 -0.204699 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.141070D-01 + MO Center= 2.5D-01, -6.5D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.780148 6 Cl pz 37 -0.731095 6 Cl pz + 32 0.631863 6 Cl py 36 -0.552521 6 Cl py + 31 0.454147 6 Cl px 35 -0.416641 6 Cl px + 9 -0.246067 1 C pz 5 0.234895 1 C pz + 19 0.226802 3 H s 29 -0.225746 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.440789D-01 + MO Center= 3.9D-01, -9.5D-01, 6.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025550 6 Cl px 35 -1.021745 6 Cl px + 37 0.685287 6 Cl pz 33 -0.674375 6 Cl pz + 24 -0.345891 5 H s 27 -0.291834 6 Cl px + 22 0.223968 4 H s 29 0.192260 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.828063D-01 + MO Center= 1.3D-01, -3.1D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.209791 6 Cl py 34 1.027507 6 Cl s + 32 -0.910268 6 Cl py 9 -0.767666 1 C pz + 30 -0.722780 6 Cl s 5 0.455040 1 C pz + 8 0.451795 1 C py 37 -0.449055 6 Cl pz + 35 -0.428650 6 Cl px 20 -0.371431 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.310891D-01 + MO Center= -2.2D-01, -8.5D-03, -4.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075656 1 C py 34 0.808215 6 Cl s + 37 -0.774909 6 Cl pz 30 -0.575979 6 Cl s + 4 -0.571997 1 C py 33 0.520500 6 Cl pz + 35 -0.516858 6 Cl px 19 -0.461295 3 H s + 22 -0.426762 4 H s 7 0.369585 1 C px + + Vector 28 Occ=0.000000D+00 E= 1.048911D+00 + MO Center= -3.5D-01, 5.1D-01, -5.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.743265 1 C py 4 0.699079 1 C py + 7 0.517502 1 C px 6 -0.513839 1 C s + 3 -0.506494 1 C px 5 -0.467351 1 C pz + 32 -0.388549 6 Cl py 36 0.360008 6 Cl py + 30 -0.331304 6 Cl s 33 0.316744 6 Cl pz + + + center of mass + -------------- + x = 0.36508295 y = 0.62197671 z = 1.08008148 + + moments of inertia (a.u.) + ------------------ + 656.555304504341 32.668301874630 -32.769525541125 + 32.668301874630 150.988466905990 -100.919059110434 + -32.769525541125 -100.919059110434 553.915146772117 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.78 1.99 0.40 1.53 1.18 1.69 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.62 0.47 0.15 + 5 H 1 0.60 0.45 0.15 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.63 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.981850 0.000000 11.237354 + 1 0 1 0 -2.476284 0.000000 22.089594 + 1 0 0 1 -3.276118 0.000000 34.048143 + + 2 2 0 0 -19.471690 0.000000 19.111764 + 2 1 1 0 -1.362850 0.000000 -9.481134 + 2 1 0 1 -2.571712 0.000000 28.115848 + 2 0 2 0 -40.505753 0.000000 269.540938 + 2 0 1 1 -10.517282 0.000000 67.084752 + 2 0 0 2 -26.195691 0.000000 102.474557 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.626304 0.997185 -1.218683 -0.019008 -0.018432 -0.104987 + 2 F 0.431945 4.717960 2.663246 0.000795 0.001583 0.006728 + 3 H -0.153405 2.572531 -0.064411 -0.023468 -0.027750 -0.023354 + 4 H 0.806847 0.965855 -2.472181 -0.008436 0.020167 0.077548 + 5 H -2.224535 0.728776 -0.102837 0.066993 0.017963 0.048137 + 6 Cl 0.745810 -1.801313 1.178262 -0.016876 0.006470 -0.004072 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 3 energy= -595.570494 + string: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58435854 0.92956153 -1.17337098 2.000 + 2 1.10133211 6.08372071 3.36540647 1.720 + 3 -0.29050716 2.79062559 0.09374785 1.300 + 4 0.79529016 0.99184408 -2.67603508 1.300 + 5 -2.67606712 0.71197583 -0.71998877 1.300 + 6 1.00386253 -2.68307875 1.52152749 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 118.344 angstrom**2 + molecular volume = 72.056 angstrom**3 + G(cav/disp) = 1.452 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 276.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 276.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5604651755 1.46D-02 4.01D-03 276.3 + 2 -595.5604877715 5.06D-04 3.40D-04 276.5 + 3 -595.5604878578 1.09D-04 9.10D-05 276.8 + 4 -595.5604878559 2.82D-05 2.42D-05 277.0 + 5 -595.5604878620 7.51D-06 6.46D-06 277.2 + 6 -595.5604878691 2.02D-06 1.73D-06 277.3 + 7 -595.5604878704 5.39D-07 4.57D-07 277.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5604878704 + (electrostatic) solvation energy = 595.5604878704 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.560487870351 + One-electron energy = -977.026313699256 + Two-electron energy = 306.633021332235 + Nuclear repulsion energy = 68.506414154846 + COSMO energy = 6.326390341823 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0492 + 2 -25.7703 + 3 -11.3227 + 4 -10.4369 + 5 -7.9001 + 6 -7.8986 + 7 -7.8986 + 8 -1.2079 + 9 -1.0120 + 10 -0.9511 + 11 -0.6767 + 12 -0.5603 + 13 -0.4196 + 14 -0.4146 + 15 -0.4133 + 16 -0.3182 + 17 -0.3181 + 18 -0.3117 + 19 0.0348 + 20 0.2380 + 21 0.2799 + 22 0.3438 + 23 0.7144 + 24 0.8013 + 25 0.8163 + 26 0.8727 + 27 0.9450 + 28 1.0070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.207919D+00 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840235 2 F s 10 -0.254267 2 F s + 11 0.226291 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.012035D+00 + MO Center= 3.5D-01, -9.8D-01, 5.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.512250 6 Cl s 34 0.468364 6 Cl s + 26 -0.414768 6 Cl s 6 0.280834 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.511228D-01 + MO Center= -1.4D-01, 2.0D-01, -3.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.563385 1 C s 34 -0.274882 6 Cl s + 30 -0.261065 6 Cl s 26 0.219145 6 Cl s + 2 0.207433 1 C s 1 -0.189066 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.766523D-01 + MO Center= -3.4D-01, 4.8D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.342536 1 C px 7 0.285963 1 C px + 5 -0.236740 1 C pz 21 0.237624 4 H s + 23 -0.201808 5 H s 9 -0.194970 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.602833D-01 + MO Center= -3.4D-01, 7.1D-01, -4.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.290149 1 C py 8 0.256332 1 C py + 19 0.244818 3 H s 5 0.230759 1 C pz + 20 0.225772 3 H s 9 0.195595 1 C pz + 3 0.165943 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.195549D-01 + MO Center= 4.0D-01, -1.1D+00, 5.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442110 6 Cl py 36 0.430882 6 Cl py + 33 -0.230815 6 Cl pz 37 -0.225116 6 Cl pz + 28 -0.210303 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.145808D-01 + MO Center= 5.3D-01, -1.4D+00, 8.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.471843 6 Cl px 35 0.451799 6 Cl px + 33 -0.333506 6 Cl pz 37 -0.318947 6 Cl pz + 27 -0.221203 6 Cl px 29 0.156289 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.133462D-01 + MO Center= 5.2D-01, -1.4D+00, 7.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.383250 6 Cl pz 37 0.367452 6 Cl pz + 31 0.307982 6 Cl px 32 0.302181 6 Cl py + 35 0.295250 6 Cl px 36 0.287420 6 Cl py + 29 -0.179898 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.181996D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.617464 2 F px 12 0.482237 2 F px + 18 -0.151341 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.181291D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.464168 2 F py 18 -0.453674 2 F pz + 13 0.362541 2 F py 14 -0.354319 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.117238D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.432132 2 F pz 17 0.427585 2 F py + 14 0.335309 2 F pz 13 0.331908 2 F py + 20 -0.214427 3 H s 16 0.197254 2 F px + 6 0.155059 1 C s 12 0.153161 2 F px + + Vector 19 Occ=0.000000D+00 E= 3.478680D-02 + MO Center= -1.2D-01, 9.0D-02, -3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.484169 1 C py 9 -0.416426 1 C pz + 6 -0.337929 1 C s 36 0.291319 6 Cl py + 4 0.281283 1 C py 7 -0.267374 1 C px + 5 -0.240562 1 C pz 37 -0.212010 6 Cl pz + 32 0.204786 6 Cl py 3 -0.154253 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.379993D-01 + MO Center= -6.9D-01, 4.3D-01, -7.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.561327 1 C s 24 -1.240583 5 H s + 22 -0.996253 4 H s 9 -0.368949 1 C pz + 7 -0.350953 1 C px + + Vector 21 Occ=0.000000D+00 E= 2.799040D-01 + MO Center= -1.6D-01, 1.3D+00, -3.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.602336 3 H s 6 -1.013517 1 C s + 8 -0.797369 1 C py 9 -0.486119 1 C pz + 4 -0.244662 1 C py 7 -0.221896 1 C px + 22 0.152515 4 H s + + Vector 22 Occ=0.000000D+00 E= 3.437555D-01 + MO Center= -3.0D-01, 4.6D-01, -1.1D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.845064 4 H s 24 -1.448368 5 H s + 7 -1.322583 1 C px 9 0.888426 1 C pz + 3 -0.280192 1 C px 6 -0.220161 1 C s + 5 0.182368 1 C pz 20 -0.151747 3 H s + + Vector 23 Occ=0.000000D+00 E= 7.143505D-01 + MO Center= 5.8D-01, -1.6D+00, 8.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.758703 6 Cl s 34 -1.643067 6 Cl s + 26 -0.413464 6 Cl s 32 -0.234463 6 Cl py + 36 0.204549 6 Cl py 4 -0.175510 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.012684D-01 + MO Center= 2.6D-01, -8.7D-01, 3.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.828633 6 Cl pz 37 -0.760564 6 Cl pz + 32 0.524895 6 Cl py 36 -0.464176 6 Cl py + 9 -0.409150 1 C pz 5 0.344646 1 C pz + 31 0.312633 6 Cl px 35 -0.289670 6 Cl px + 29 -0.241089 6 Cl pz 4 0.231810 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.163317D-01 + MO Center= 4.7D-01, -1.2D+00, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.045063 6 Cl px 35 -0.962527 6 Cl px + 33 -0.500171 6 Cl pz 37 0.466361 6 Cl pz + 7 -0.457521 1 C px 27 -0.302984 6 Cl px + 9 0.267769 1 C pz 22 0.199124 4 H s + 24 -0.192728 5 H s 21 0.190377 4 H s + + Vector 26 Occ=0.000000D+00 E= 8.726680D-01 + MO Center= 1.9D-01, -7.7D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.056639 6 Cl py 32 1.012081 6 Cl py + 9 0.498928 1 C pz 21 0.384862 4 H s + 23 0.351505 5 H s 34 -0.349865 6 Cl s + 30 0.296720 6 Cl s 28 -0.287172 6 Cl py + 35 0.286250 6 Cl px 31 -0.266508 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.449788D-01 + MO Center= -1.4D-02, -3.8D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.711262 6 Cl pz 33 0.688863 6 Cl pz + 9 0.610267 1 C pz 5 -0.598179 1 C pz + 8 0.464935 1 C py 35 -0.425463 6 Cl px + 31 0.410307 6 Cl px 3 -0.392039 1 C px + 7 0.375485 1 C px 19 -0.304481 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.006975D+00 + MO Center= -2.7D-01, 5.1D-01, -6.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.137521 1 C py 4 -0.902195 1 C py + 9 -0.467809 1 C pz 7 0.433805 1 C px + 5 0.376138 1 C pz 19 -0.365564 3 H s + 34 0.358285 6 Cl s 6 0.297966 1 C s + 21 -0.286250 4 H s 32 0.263344 6 Cl py + + + center of mass + -------------- + x = 0.67874180 y = 0.54269808 z = 1.44562673 + + moments of inertia (a.u.) + ------------------ + 1130.520947918359 0.767052784961 -64.131139098999 + 0.767052784961 214.757846936694 -176.078349267333 + -64.131139098999 -176.078349267333 992.838057026229 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.42 1.99 0.41 1.36 1.16 1.50 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.48 + 3 H 1 0.71 0.40 0.31 + 4 H 1 0.63 0.45 0.18 + 5 H 1 0.63 0.42 0.21 + 6 Cl 17 17.66 2.00 1.96 5.91 1.08 2.92 0.95 2.84 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.186316 0.000000 21.300217 + 1 0 1 0 -3.202599 0.000000 19.212962 + 1 0 0 1 -4.960556 0.000000 45.812124 + + 2 2 0 0 -20.143282 0.000000 37.975037 + 2 1 1 0 -5.382953 0.000000 9.326884 + 2 1 0 1 -4.780946 0.000000 63.209043 + 2 0 2 0 -58.647346 0.000000 469.949180 + 2 0 1 1 -18.101675 0.000000 105.417778 + 2 0 0 2 -30.866880 0.000000 157.238559 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.584359 0.929562 -1.173371 0.020368 -0.075537 -0.087689 + 2 F 1.101332 6.083721 3.365406 0.004860 0.010013 0.010785 + 3 H -0.290507 2.790626 0.093748 -0.017312 0.049721 0.014149 + 4 H 0.795290 0.991844 -2.676035 0.015848 0.023414 0.004969 + 5 H -2.676067 0.711976 -0.719989 -0.036663 0.027260 0.033741 + 6 Cl 1.003863 -2.683079 1.521527 0.012900 -0.034871 0.024046 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 4 energy= -595.560488 + string: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.51440688 0.88437415 -1.02671378 2.000 + 2 1.00642300 7.42919607 3.46553962 1.720 + 3 -0.02781680 3.00715238 0.41867529 1.300 + 4 0.75059544 0.99638408 -2.71010993 1.300 + 5 -2.72492584 0.39983065 -1.93399639 1.300 + 6 0.98416544 -3.04917999 1.49066302 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 18, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 18, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 131 + molecular surface = 128.119 angstrom**2 + molecular volume = 77.161 angstrom**3 + G(cav/disp) = 1.501 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -126537,287 +88039,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.859D+04 #integrals = 1.792D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6508709334 1.17D-03 4.04D-04 272.5 - 2 -595.6508721199 1.78D-05 1.05D-05 272.6 - 3 -595.6508722046 2.14D-06 1.55D-06 272.6 - 4 -595.6508720780 1.09D-06 4.48D-07 272.7 - 5 -595.6508719169 1.72D-06 1.18D-06 272.8 - 6 -595.6508718422 7.36D-07 2.50D-07 272.8 + 1 -595.5015288719 6.30D-02 1.89D-02 277.7 + 2 -595.5018502898 4.59D-03 2.79D-03 277.8 + 3 -595.5018610677 1.43D-03 8.76D-04 278.0 + 4 -595.5018620563 4.35D-04 2.66D-04 278.2 + 5 -595.5018621500 1.33D-04 8.09D-05 278.5 + 6 -595.5018621621 4.04D-05 2.46D-05 278.7 + 7 -595.5018621616 1.23D-05 7.50D-06 278.9 + 8 -595.5018621572 3.75D-06 2.28D-06 279.0 + 9 -595.5018621546 1.14D-06 7.00D-07 279.2 + 10 -595.5018621535 3.50D-07 2.08D-07 279.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6508718422 - (electrostatic) solvation energy = 595.6508718422 (******** kcal/mol) + sol phase energy = -595.5018621535 + (electrostatic) solvation energy = 595.5018621535 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.650871842214 - One-electron energy = -1005.698815721073 - Two-electron energy = 320.725410250208 - Nuclear repulsion energy = 82.857035650526 - COSMO energy = 6.465497978125 + Total SCF energy = -595.501862153457 + One-electron energy = -963.818780531403 + Two-electron energy = 300.142809654094 + Nuclear repulsion energy = 62.204936457375 + COSMO energy = 5.969172266476 - Time for solution = 0.5s + Time for solution = 1.7s Final eigenvalues ----------------- 1 - 1 -104.0681 - 2 -25.8264 - 3 -11.2144 - 4 -10.4600 - 5 -7.9237 - 6 -7.9208 - 7 -7.9207 - 8 -1.2524 - 9 -1.0673 - 10 -0.9036 - 11 -0.5973 - 12 -0.5867 - 13 -0.4733 - 14 -0.4299 - 15 -0.4277 - 16 -0.3599 - 17 -0.3592 - 18 -0.3323 - 19 0.1603 - 20 0.3091 - 21 0.3484 - 22 0.4773 - 23 0.7318 - 24 0.8110 - 25 0.8128 - 26 0.8706 - 27 0.9603 - 28 0.9855 + 1 -104.0541 + 2 -25.7554 + 3 -11.3523 + 4 -10.4415 + 5 -7.9046 + 6 -7.9031 + 7 -7.9031 + 8 -1.1995 + 9 -1.0073 + 10 -0.9233 + 11 -0.5826 + 12 -0.5633 + 13 -0.4193 + 14 -0.4168 + 15 -0.4163 + 16 -0.3089 + 17 -0.3088 + 18 -0.3064 + 19 0.0112 + 20 0.1867 + 21 0.2524 + 22 0.2961 + 23 0.7111 + 24 0.7991 + 25 0.8149 + 26 0.8929 + 27 0.9473 + 28 1.0230 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.252404D+00 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.199522D+00 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.821133 2 F s 10 -0.252389 2 F s - 11 0.230271 2 F s + 15 0.842455 2 F s 10 -0.254354 2 F s + 11 0.224990 2 F s - Vector 9 Occ=2.000000D+00 E=-1.067293D+00 - MO Center= 2.0D-01, -8.2D-01, 1.4D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.007278D+00 + MO Center= 4.6D-01, -1.4D+00, 6.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.513157 6 Cl s 34 0.427571 6 Cl s - 26 -0.410408 6 Cl s 6 0.295783 1 C s + 30 0.555832 6 Cl s 34 0.514920 6 Cl s + 26 -0.451115 6 Cl s 6 0.165902 1 C s - Vector 10 Occ=2.000000D+00 E=-9.036387D-01 - MO Center= -2.7D-02, 3.0D-01, -1.2D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.232908D-01 + MO Center= -1.7D-01, 3.9D-01, -6.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.593269 1 C s 34 -0.319345 6 Cl s - 30 -0.270947 6 Cl s 26 0.226631 6 Cl s - 1 -0.187797 1 C s 2 0.186351 1 C s + 6 0.619977 1 C s 2 0.215642 1 C s + 1 -0.201844 1 C s 34 -0.166476 6 Cl s + 21 0.164573 4 H s 30 -0.154602 6 Cl s - Vector 11 Occ=2.000000D+00 E=-5.972809D-01 - MO Center= -1.7D-01, 6.1D-01, -2.0D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.825696D-01 + MO Center= -4.4D-01, 4.1D-01, -7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.326822 1 C px 7 0.260484 1 C px - 21 0.219068 4 H s 23 -0.218038 5 H s - 5 -0.194749 1 C pz 22 0.167278 4 H s - 24 -0.167194 5 H s 9 -0.155668 1 C pz + 3 0.366979 1 C px 7 0.307864 1 C px + 21 0.224413 4 H s 23 -0.194992 5 H s + 24 -0.189787 5 H s 22 0.180759 4 H s + 5 -0.168431 1 C pz - Vector 12 Occ=2.000000D+00 E=-5.867291D-01 - MO Center= 8.4D-02, 8.2D-01, 2.9D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-5.633350D-01 + MO Center= -2.4D-01, 7.9D-01, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.318680 1 C pz 9 0.286305 1 C pz - 19 0.226895 3 H s 3 0.177406 1 C px - 7 0.158539 1 C px + 5 0.292710 1 C pz 9 0.271019 1 C pz + 20 0.231961 3 H s 4 0.219424 1 C py + 19 0.220321 3 H s 8 0.216608 1 C py - Vector 13 Occ=2.000000D+00 E=-4.733131D-01 - MO Center= 2.1D-01, -7.1D-01, 1.7D-01, r^2= 2.4D+00 + Vector 13 Occ=2.000000D+00 E=-4.192698D-01 + MO Center= 4.1D-01, -1.3D+00, 6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.485265 6 Cl py 36 0.393944 6 Cl py - 28 -0.229287 6 Cl py 8 -0.222279 1 C py - 4 -0.205857 1 C py + 33 0.417887 6 Cl pz 37 0.405048 6 Cl pz + 32 -0.296861 6 Cl py 36 -0.293286 6 Cl py + 29 -0.197720 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.299092D-01 - MO Center= 3.0D-01, -1.1D+00, 2.6D-01, r^2= 2.0D+00 + Vector 14 Occ=2.000000D+00 E=-4.168382D-01 + MO Center= 5.1D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.502606 6 Cl pz 37 0.465535 6 Cl pz - 31 0.269715 6 Cl px 35 0.249666 6 Cl px - 29 -0.233638 6 Cl pz + 31 0.565932 6 Cl px 35 0.539181 6 Cl px + 27 -0.265141 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.277275D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.162623D-01 + MO Center= 5.0D-01, -1.5D+00, 7.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.506978 6 Cl px 35 0.470810 6 Cl px - 33 -0.278435 6 Cl pz 37 -0.258585 6 Cl pz - 27 -0.235551 6 Cl px + 32 0.423137 6 Cl py 36 0.405918 6 Cl py + 33 0.376574 6 Cl pz 37 0.355690 6 Cl pz + 28 -0.199169 6 Cl py 29 -0.175560 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.599276D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.4D-01 + Vector 16 Occ=2.000000D+00 E=-3.088516D-01 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.581253 2 F px 12 0.462990 2 F px - 18 -0.272639 2 F pz 14 -0.217682 2 F pz + 16 0.606919 2 F px 12 0.470656 2 F px + 17 -0.200844 2 F py 13 -0.155879 2 F py - Vector 17 Occ=2.000000D+00 E=-3.592409D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.8D-01 + Vector 17 Occ=2.000000D+00 E=-3.088027D-01 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.465567 2 F pz 14 0.368062 2 F pz - 17 -0.369106 2 F py 13 -0.298093 2 F py - 16 0.241960 2 F px 12 0.191561 2 F px + 18 0.537330 2 F pz 14 0.416689 2 F pz + 17 -0.302269 2 F py 13 -0.234526 2 F py + 16 -0.209284 2 F px 12 -0.162340 2 F px - Vector 18 Occ=2.000000D+00 E=-3.323484D-01 - MO Center= 6.0D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 + Vector 18 Occ=2.000000D+00 E=-3.064074D-01 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.458185 2 F py 13 0.374385 2 F py - 6 0.318781 1 C s 18 0.315238 2 F pz - 20 -0.271161 3 H s 14 0.257881 2 F pz - 9 0.238461 1 C pz + 17 0.538432 2 F py 13 0.415717 2 F py + 18 0.344846 2 F pz 14 0.266071 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.602776D-01 - MO Center= 5.1D-02, 9.3D-03, 5.6D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.116037D-02 + MO Center= -1.1D-01, 1.3D-02, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.866874 1 C py 36 0.705850 6 Cl py - 6 -0.674460 1 C s 34 0.402009 6 Cl s - 4 0.359017 1 C py 32 0.298150 6 Cl py - 30 0.153319 6 Cl s + 6 0.490451 1 C s 8 -0.467152 1 C py + 9 0.332329 1 C pz 4 -0.291159 1 C py + 36 -0.287685 6 Cl py 32 -0.216207 6 Cl py + 5 0.213441 1 C pz 37 0.181193 6 Cl pz + 20 -0.177531 3 H s 24 -0.160635 5 H s - Vector 20 Occ=0.000000D+00 E= 3.091111D-01 - MO Center= -3.7D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.866573D-01 + MO Center= -4.1D-01, 1.0D+00, -2.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.974489 1 C s 24 -1.376603 5 H s - 22 -1.348317 4 H s 9 -0.616387 1 C pz - 7 -0.414980 1 C px 8 0.252430 1 C py - 20 -0.203412 3 H s 30 0.167136 6 Cl s + 6 1.086441 1 C s 20 -1.026773 3 H s + 24 -0.704166 5 H s 8 0.536467 1 C py + 7 -0.287557 1 C px 4 0.214092 1 C py + 22 -0.197230 4 H s - Vector 21 Occ=0.000000D+00 E= 3.483590D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 2.523979D-01 + MO Center= -8.9D-01, 5.7D-01, -6.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.533956 4 H s 24 -1.504207 5 H s - 7 -1.243296 1 C px 9 0.747302 1 C pz - 3 -0.245768 1 C px 8 -0.170123 1 C py + 24 1.278485 5 H s 20 -0.776942 3 H s + 7 0.737710 1 C px 9 0.567120 1 C pz + 8 0.499575 1 C py 6 -0.386453 1 C s + 3 0.245225 1 C px 5 0.185636 1 C pz + 4 0.172773 1 C py - Vector 22 Occ=0.000000D+00 E= 4.773354D-01 - MO Center= 3.6D-01, 1.1D+00, 8.3D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.961117D-01 + MO Center= 3.4D-01, 5.2D-01, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.115810 3 H s 9 -1.092426 1 C pz - 6 -0.930539 1 C s 7 -0.576834 1 C px - 8 -0.540659 1 C py 15 -0.361250 2 F s - 24 -0.305221 5 H s 17 0.303291 2 F py - 22 -0.302265 4 H s 5 -0.204740 1 C pz + 22 1.875311 4 H s 6 -1.086204 1 C s + 9 0.843347 1 C pz 7 -0.723427 1 C px + 5 0.213826 1 C pz 3 -0.191977 1 C px - Vector 23 Occ=0.000000D+00 E= 7.318447D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.111052D-01 + MO Center= 5.8D-01, -1.8D+00, 8.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.698553 6 Cl s 34 -1.693657 6 Cl s - 32 -0.500618 6 Cl py 26 -0.382879 6 Cl s - 36 0.323608 6 Cl py 8 -0.231532 1 C py - 28 0.151217 6 Cl py + 30 1.760609 6 Cl s 34 -1.640591 6 Cl s + 26 -0.414528 6 Cl s 32 -0.233330 6 Cl py + 36 0.211114 6 Cl py 4 -0.173829 1 C py - Vector 24 Occ=0.000000D+00 E= 8.110018D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 7.991419D-01 + MO Center= 3.2D-01, -1.1D+00, 4.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.065249 6 Cl pz 37 -0.978747 6 Cl pz - 31 0.408873 6 Cl px 35 -0.371430 6 Cl px - 29 -0.307742 6 Cl pz 36 -0.261550 6 Cl py - 32 0.240352 6 Cl py 9 -0.235450 1 C pz - 19 0.223888 3 H s 5 0.186189 1 C pz + 31 0.819551 6 Cl px 35 -0.745806 6 Cl px + 33 -0.675986 6 Cl pz 37 0.620306 6 Cl pz + 7 -0.386132 1 C px 9 0.371022 1 C pz + 3 0.307049 1 C px 21 0.295855 4 H s + 5 -0.259573 1 C pz 27 -0.238400 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.128314D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.149396D-01 + MO Center= 4.5D-01, -1.4D+00, 6.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.060485 6 Cl px 35 -0.972741 6 Cl px - 33 -0.441294 6 Cl pz 37 0.405439 6 Cl pz - 27 -0.306370 6 Cl px 7 -0.286481 1 C px - 23 -0.210176 5 H s 21 0.187358 4 H s - 3 0.182054 1 C px 32 0.168350 6 Cl py + 33 0.716605 6 Cl pz 32 0.672207 6 Cl py + 37 -0.670437 6 Cl pz 31 0.649068 6 Cl px + 36 -0.624571 6 Cl py 35 -0.607156 6 Cl px + 29 -0.207222 6 Cl pz 28 -0.194506 6 Cl py + 9 -0.187868 1 C pz 27 -0.187683 6 Cl px - Vector 26 Occ=0.000000D+00 E= 8.706480D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.928838D-01 + MO Center= 3.9D-01, -1.2D+00, 5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.493474 6 Cl py 34 1.269016 6 Cl s - 32 -1.003992 6 Cl py 8 0.975434 1 C py - 30 -0.854622 6 Cl s 35 -0.321128 6 Cl px - 4 -0.316045 1 C py 6 -0.308753 1 C s - 28 0.277717 6 Cl py 31 0.231293 6 Cl px + 32 0.970068 6 Cl py 36 -0.974464 6 Cl py + 33 -0.525425 6 Cl pz 37 0.524520 6 Cl pz + 35 0.407266 6 Cl px 31 -0.404234 6 Cl px + 34 -0.363991 6 Cl s 30 0.351394 6 Cl s + 28 -0.276438 6 Cl py 21 0.207679 4 H s - Vector 27 Occ=0.000000D+00 E= 9.603326D-01 - MO Center= 6.5D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.473087D-01 + MO Center= -1.6D-01, -6.8D-02, -6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.270957 1 C px 9 -0.730138 1 C pz - 3 -0.653544 1 C px 35 -0.555140 6 Cl px - 23 0.475063 5 H s 21 -0.461920 4 H s - 5 0.373411 1 C pz 31 0.365823 6 Cl px - 37 0.324012 6 Cl pz 33 -0.215027 6 Cl pz + 9 -0.911441 1 C pz 7 0.862798 1 C px + 5 0.577845 1 C pz 3 -0.528485 1 C px + 35 -0.509015 6 Cl px 21 -0.477011 4 H s + 31 0.454926 6 Cl px 37 0.455966 6 Cl pz + 33 -0.436897 6 Cl pz 6 0.258444 1 C s - Vector 28 Occ=0.000000D+00 E= 9.854921D-01 - MO Center= -1.2D-01, 3.3D-01, -1.6D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 1.023018D+00 + MO Center= -3.0D-01, 6.6D-01, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.290808 1 C pz 5 -0.718226 1 C pz - 7 0.720411 1 C px 37 -0.548991 6 Cl pz - 3 -0.420269 1 C px 19 -0.394110 3 H s - 33 0.354130 6 Cl pz 21 0.325080 4 H s - 35 -0.313974 6 Cl px 23 0.312400 5 H s + 9 0.722173 1 C pz 7 0.717641 1 C px + 8 -0.662934 1 C py 4 0.641692 1 C py + 3 -0.592581 1 C px 34 -0.546839 6 Cl s + 5 -0.501863 1 C pz 30 0.399304 6 Cl s + 23 0.346989 5 H s 36 -0.329216 6 Cl py center of mass -------------- - x = 0.61701621 y = 0.39235764 z = 1.09195476 + x = 0.65726029 y = 0.71845649 z = 1.46958043 moments of inertia (a.u.) ------------------ - 813.869807220291 -56.051496704307 -44.028700727830 - -56.051496704307 158.695340602486 -242.356676628657 - -44.028700727830 -242.356676628657 703.744531215535 + 1538.624581592885 1.354593003093 -60.513205897307 + 1.354593003093 215.412056423431 -244.221862264926 + -60.513205897307 -244.221862264926 1392.287169968209 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.55 + 1 C 6 6.35 1.99 0.39 1.25 1.22 1.51 + 2 F 9 9.98 1.98 0.41 2.48 1.61 3.50 + 3 H 1 0.68 0.31 0.37 + 4 H 1 0.67 0.45 0.22 + 5 H 1 0.67 0.35 0.32 + 6 Cl 17 17.65 2.00 1.96 5.91 1.09 2.91 0.95 2.84 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -126826,19 +88317,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.470343 0.000000 20.001149 - 1 0 1 0 -2.329198 0.000000 14.922830 - 1 0 0 1 -2.988616 0.000000 35.723631 + 1 1 0 0 -2.024849 0.000000 20.700031 + 1 0 1 0 -4.453361 0.000000 24.736317 + 1 0 0 1 -5.279262 0.000000 46.145414 - 2 2 0 0 -21.024642 0.000000 27.092950 - 2 1 1 0 -4.786265 0.000000 33.863433 - 2 1 0 1 -3.909690 0.000000 42.954998 - 2 0 2 0 -41.873288 0.000000 335.193561 - 2 0 1 1 -13.045796 0.000000 128.739440 - 2 0 0 2 -28.707220 0.000000 105.795916 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.472951 0.000000 35.158947 + 2 1 1 0 -5.598126 0.000000 13.122119 + 2 1 0 1 -3.302606 0.000000 62.723239 + 2 0 2 0 -77.995480 0.000000 669.682382 + 2 0 1 1 -23.186219 0.000000 146.782907 + 2 0 0 2 -31.189673 0.000000 163.450154 NWChem Gradients Module ----------------------- @@ -126855,41 +88343,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.130938 1.275919 -0.014212 -0.005916 0.003810 -0.010387 - 2 F 1.329398 4.863009 3.290504 -0.000446 0.007181 0.000394 - 3 H 0.711096 2.306791 1.634868 0.005563 -0.003926 0.008109 - 4 H 0.750656 1.685276 -1.798960 0.001949 0.001555 0.000217 - 5 H -2.163299 1.299453 -0.073454 -0.001449 0.000113 0.001961 - 6 Cl 0.560220 -2.458311 0.378348 0.000300 -0.008733 -0.000295 + 1 C -0.514407 0.884374 -1.026714 0.033295 -0.068625 0.015319 + 2 F 1.006423 7.429196 3.465540 0.000653 0.006404 0.005064 + 3 H -0.027817 3.007152 0.418675 0.022738 0.086902 0.035378 + 4 H 0.750595 0.996384 -2.710110 0.002550 0.020591 -0.028535 + 5 H -2.724926 0.399831 -1.933996 -0.074043 -0.006442 -0.052747 + 6 Cl 0.984165 -3.049180 1.490663 0.014808 -0.038831 0.025522 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 8 energy= -595.650872 - string: running bead 9 + string: finished bead 5 energy= -595.501862 + string: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.56990943 0.85905949 -1.20359472 2.000 + 2 1.57154885 8.56133782 4.10152139 1.720 + 3 0.22972742 3.41906037 0.61798025 1.300 + 4 0.75092029 0.99633551 -2.70934431 1.300 + 5 -3.09667959 -0.06094840 -2.34324549 1.300 + 6 1.51020568 -4.00689515 1.73816081 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 143 + molecular surface = 142.632 angstrom**2 + molecular volume = 85.695 angstrom**3 + G(cav/disp) = 1.573 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -126898,31 +88412,6 @@ string: finished bead 8 energy= -595.650872 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13053480 1.27521814 -0.01328897 2.000 - 2 1.76009860 4.59388334 3.95099083 1.720 - 3 0.69220246 2.30806092 1.60703868 1.300 - 4 0.73369981 1.67994708 -1.80516886 1.300 - 5 -2.16067583 1.30356126 -0.09110800 1.300 - 6 0.61501960 -2.34521076 0.46799365 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 195 ) 195 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 105 - molecular surface = 92.836 angstrom**2 - molecular volume = 57.289 angstrom**3 - G(cav/disp) = 1.324 kcal/mol ...... end of -cosmo- initialization ...... @@ -126958,7 +88447,7 @@ string: finished bead 8 energy= -595.650872 - Forming initial guess at 278.7s + Forming initial guess at 279.5s Loading old vectors from job with title : @@ -126966,7 +88455,7 @@ string: finished bead 8 energy= -595.650872 F-CH3-Cl- NEB calculations - Starting SCF solution at 278.7s + Starting SCF solution at 279.5s @@ -126979,289 +88468,279 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.770D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6523031811 2.09D-03 7.53D-04 273.4 - 2 -595.6523027708 5.98D-05 4.30D-05 273.5 - 3 -595.6523031566 8.62D-06 6.26D-06 273.6 - 4 -595.6523032505 1.91D-06 7.89D-07 273.7 - 5 -595.6523031355 7.35D-07 4.61D-07 273.7 + 1 -595.3533986778 3.70D-02 1.37D-02 279.5 + 2 -595.3535159664 1.80D-03 8.35D-04 279.7 + 3 -595.3535173698 4.00D-04 2.25D-04 280.0 + 4 -595.3535174379 1.15D-04 7.77D-05 280.2 + 5 -595.3535174410 3.65D-05 2.61D-05 280.5 + 6 -595.3535174356 1.21D-05 8.73D-06 280.7 + 7 -595.3535174245 4.06D-06 2.91D-06 280.9 + 8 -595.3535174379 1.36D-06 9.60D-07 281.0 + 9 -595.3535174370 4.68D-07 3.11D-07 281.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6523031355 - (electrostatic) solvation energy = 595.6523031355 (******** kcal/mol) + sol phase energy = -595.3535174370 + (electrostatic) solvation energy = 595.3535174370 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652303135489 - One-electron energy = -1005.079045321075 - Two-electron energy = 320.371704156106 - Nuclear repulsion energy = 82.595126952296 - COSMO energy = 6.459911077183 + Total SCF energy = -595.353517437025 + One-electron energy = -944.353619265009 + Two-electron energy = 290.896148370642 + Nuclear repulsion energy = 52.144408413029 + COSMO energy = 5.959545044312 - Time for solution = 0.4s + Time for solution = 1.6s Final eigenvalues ----------------- 1 - 1 -104.0756 - 2 -25.8139 - 3 -11.2188 - 4 -10.4683 - 5 -7.9320 - 6 -7.9288 - 7 -7.9287 - 8 -1.2387 - 9 -1.0818 - 10 -0.9079 - 11 -0.6013 - 12 -0.5942 - 13 -0.4844 - 14 -0.4336 - 15 -0.4325 - 16 -0.3489 - 17 -0.3488 - 18 -0.3296 - 19 0.1649 - 20 0.3091 - 21 0.3447 - 22 0.4605 - 23 0.7302 - 24 0.8090 - 25 0.8096 - 26 0.8643 - 27 0.9546 - 28 0.9783 + 1 -103.9969 + 2 -25.7461 + 3 -11.3929 + 4 -10.3855 + 5 -7.8486 + 6 -7.8482 + 7 -7.8481 + 8 -1.1936 + 9 -0.9598 + 10 -0.9300 + 11 -0.5762 + 12 -0.5123 + 13 -0.3798 + 14 -0.3789 + 15 -0.3767 + 16 -0.3025 + 17 -0.3025 + 18 -0.3020 + 19 -0.0288 + 20 0.0667 + 21 0.1590 + 22 0.3031 + 23 0.7108 + 24 0.8257 + 25 0.8314 + 26 0.8528 + 27 0.9015 + 28 0.9923 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.238732D+00 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.193571D+00 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.826064 2 F s 10 -0.253046 2 F s - 11 0.230077 2 F s + 15 0.843282 2 F s 10 -0.254358 2 F s + 11 0.224357 2 F s - Vector 9 Occ=2.000000D+00 E=-1.081807D+00 - MO Center= 2.2D-01, -7.4D-01, 1.7D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.598376D-01 + MO Center= 7.5D-01, -2.0D+00, 8.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.509350 6 Cl s 34 0.412822 6 Cl s - 26 -0.405612 6 Cl s 6 0.310942 1 C s + 30 0.547271 6 Cl s 34 0.544677 6 Cl s + 26 -0.455146 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.078560D-01 - MO Center= -9.9D-03, 2.8D-01, 8.6D-03, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.300237D-01 + MO Center= -6.8D-02, 3.7D-01, -8.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.591450 1 C s 34 -0.331206 6 Cl s - 30 -0.283355 6 Cl s 26 0.235217 6 Cl s - 1 -0.185791 1 C s 2 0.183096 1 C s + 6 0.604402 1 C s 2 0.230836 1 C s + 21 0.210747 4 H s 1 -0.202862 1 C s - Vector 11 Occ=2.000000D+00 E=-6.012666D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.762105D-01 + MO Center= -5.7D-01, 4.0D-01, -7.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.321254 1 C px 7 0.260140 1 C px - 21 0.218772 4 H s 23 -0.212109 5 H s - 5 -0.202406 1 C pz 9 -0.165130 1 C pz - 22 0.162910 4 H s 24 -0.158761 5 H s + 3 0.341197 1 C px 7 0.290660 1 C px + 6 -0.286507 1 C s 21 0.220585 4 H s + 5 -0.217509 1 C pz 24 -0.192863 5 H s + 22 0.167572 4 H s 9 -0.157892 1 C pz + 23 -0.152774 5 H s - Vector 12 Occ=2.000000D+00 E=-5.942055D-01 - MO Center= 5.9D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-5.123078D-01 + MO Center= -3.1D-01, 7.9D-01, -4.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.317655 1 C pz 9 0.283470 1 C pz - 19 0.230077 3 H s 3 0.187538 1 C px - 7 0.166271 1 C px + 9 0.286482 1 C pz 5 0.265985 1 C pz + 20 0.256595 3 H s 8 0.245130 1 C py + 4 0.207757 1 C py 19 0.180218 3 H s + 7 0.165767 1 C px 24 -0.156938 5 H s - Vector 13 Occ=2.000000D+00 E=-4.844047D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.797726D-01 + MO Center= 8.0D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.480921 6 Cl py 36 0.372976 6 Cl py - 8 -0.236420 1 C py 28 -0.226667 6 Cl py - 4 -0.224859 1 C py + 35 0.501266 6 Cl px 31 0.488413 6 Cl px + 27 -0.232309 6 Cl px 37 -0.220615 6 Cl pz + 33 -0.213589 6 Cl pz 36 0.176257 6 Cl py + 32 0.169664 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.335770D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.788609D-01 + MO Center= 7.9D-01, -2.1D+00, 9.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.502372 6 Cl pz 37 0.461064 6 Cl pz - 31 0.266150 6 Cl px 35 0.244208 6 Cl px - 29 -0.232831 6 Cl pz + 37 0.524492 6 Cl pz 33 0.509428 6 Cl pz + 29 -0.242536 6 Cl pz 35 0.180007 6 Cl px + 31 0.173789 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.325227D-01 - MO Center= 2.8D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.767216D-01 + MO Center= 7.6D-01, -2.0D+00, 8.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.505782 6 Cl px 35 0.465010 6 Cl px - 33 -0.280995 6 Cl pz 37 -0.258351 6 Cl pz - 27 -0.234363 6 Cl px + 36 0.519343 6 Cl py 32 0.498512 6 Cl py + 28 -0.238120 6 Cl py 35 -0.214020 6 Cl px + 31 -0.205352 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.488565D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.025300D-01 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.592117 2 F px 12 0.470492 2 F px - 18 -0.253362 2 F pz 14 -0.201561 2 F pz + 16 0.532638 2 F px 12 0.411535 2 F px + 17 -0.293318 2 F py 18 0.235579 2 F pz + 13 -0.226633 2 F py 14 0.182014 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.487649D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.025277D-01 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.482383 2 F py 18 -0.396540 2 F pz - 13 0.384172 2 F py 14 -0.314255 2 F pz - 16 -0.157683 2 F px + 18 0.495251 2 F pz 14 0.382649 2 F pz + 16 -0.350581 2 F px 12 -0.270874 2 F px + 17 -0.238859 2 F py 13 -0.184557 2 F py - Vector 18 Occ=2.000000D+00 E=-3.296272D-01 - MO Center= 8.4D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 + Vector 18 Occ=2.000000D+00 E=-3.020139D-01 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.401417 2 F pz 17 0.386173 2 F py - 14 0.327783 2 F pz 13 0.314752 2 F py - 20 -0.315126 3 H s 6 0.307763 1 C s - 9 0.213921 1 C pz 16 0.181620 2 F px + 17 0.530904 2 F py 13 0.409849 2 F py + 18 0.352613 2 F pz 14 0.272202 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.649300D-01 - MO Center= 7.2D-02, -3.5D-02, 7.9D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-2.883226D-02 + MO Center= -2.8D-01, 4.3D-01, -3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.877693 1 C py 6 -0.782878 1 C s - 36 0.759403 6 Cl py 34 0.463190 6 Cl s - 4 0.343894 1 C py 32 0.303630 6 Cl py - 7 -0.159895 1 C px 35 -0.155497 6 Cl px + 6 0.448355 1 C s 8 -0.372770 1 C py + 20 -0.352635 3 H s 9 0.321666 1 C pz + 24 -0.275488 5 H s 4 -0.246899 1 C py + 5 0.229126 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.091482D-01 - MO Center= -3.8D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 6.665204D-02 + MO Center= -3.4D-01, 9.7D-01, -3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.963530 1 C s 24 -1.380681 5 H s - 22 -1.353165 4 H s 9 -0.633916 1 C pz - 7 -0.426380 1 C px 8 0.265583 1 C py - 20 -0.190642 3 H s 30 0.176095 6 Cl s + 20 0.684293 3 H s 6 -0.517978 1 C s + 8 -0.495624 1 C py 24 0.421906 5 H s + 4 -0.278697 1 C py 7 0.265932 1 C px + 19 0.181064 3 H s - Vector 21 Occ=0.000000D+00 E= 3.446937D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.589659D-01 + MO Center= -9.4D-01, 4.2D-01, -8.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.529548 4 H s 24 -1.500461 5 H s - 7 -1.241078 1 C px 9 0.745006 1 C pz - 3 -0.244098 1 C px 8 -0.165483 1 C py + 24 0.959110 5 H s 7 0.540194 1 C px + 20 -0.534973 3 H s 9 0.431348 1 C pz + 8 0.384022 1 C py 6 -0.300946 1 C s + 3 0.259455 1 C px 5 0.198010 1 C pz + 4 0.191187 1 C py 23 0.165657 5 H s - Vector 22 Occ=0.000000D+00 E= 4.605157D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.031344D-01 + MO Center= 4.2D-01, 5.3D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.041736 3 H s 9 -1.080639 1 C pz - 6 -0.900881 1 C s 7 -0.568680 1 C px - 8 -0.526863 1 C py 22 -0.316484 4 H s - 24 -0.314484 5 H s 15 -0.270408 2 F s - 5 -0.212113 1 C pz 17 0.209540 2 F py + 22 2.042225 4 H s 6 -1.324243 1 C s + 9 0.815246 1 C pz 7 -0.759273 1 C px + 3 -0.197376 1 C px 5 0.193099 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.302026D-01 - MO Center= 4.0D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.107665D-01 + MO Center= 6.7D-01, -1.8D+00, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.715547 6 Cl s 30 1.697345 6 Cl s - 32 -0.503320 6 Cl py 26 -0.379884 6 Cl s - 36 0.305760 6 Cl py 8 -0.257496 1 C py - 28 0.152318 6 Cl py + 30 1.733224 6 Cl s 34 -1.590846 6 Cl s + 26 -0.415687 6 Cl s 4 -0.278583 1 C py + 5 0.181372 1 C pz - Vector 24 Occ=0.000000D+00 E= 8.090027D-01 - MO Center= 3.0D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.257461D-01 + MO Center= 3.3D-01, -1.1D+00, 3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.038603 6 Cl pz 37 -0.958441 6 Cl pz - 31 0.461013 6 Cl px 35 -0.420747 6 Cl px - 36 -0.306743 6 Cl py 29 -0.299468 6 Cl pz - 32 0.290583 6 Cl py 19 0.217122 3 H s - 9 -0.215406 1 C pz 5 0.164091 1 C pz + 33 0.781931 6 Cl pz 37 -0.708036 6 Cl pz + 7 0.613606 1 C px 9 -0.550689 1 C pz + 31 -0.463370 6 Cl px 35 0.424750 6 Cl px + 3 -0.397058 1 C px 21 -0.398510 4 H s + 6 0.282440 1 C s 32 -0.278167 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.095676D-01 - MO Center= 2.9D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.313678D-01 + MO Center= 5.9D-01, -1.6D+00, 5.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.038624 6 Cl px 35 -0.957544 6 Cl px - 33 -0.503121 6 Cl pz 37 0.464440 6 Cl pz - 27 -0.299550 6 Cl px 7 -0.258806 1 C px - 23 -0.203236 5 H s 21 0.188656 4 H s - 3 0.170655 1 C px 32 0.157549 6 Cl py + 32 0.782529 6 Cl py 36 -0.691563 6 Cl py + 31 -0.609831 6 Cl px 35 0.547663 6 Cl px + 5 0.410971 1 C pz 30 -0.402454 6 Cl s + 9 -0.395623 1 C pz 34 0.393329 6 Cl s + 4 -0.364546 1 C py 8 0.249332 1 C py - Vector 26 Occ=0.000000D+00 E= 8.643250D-01 - MO Center= 2.0D-01, -7.2D-01, 1.6D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.527863D-01 + MO Center= 7.6D-01, -2.0D+00, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.520815 6 Cl py 34 1.335659 6 Cl s - 8 0.997142 1 C py 32 -0.997373 6 Cl py - 30 -0.874149 6 Cl s 35 -0.361662 6 Cl px - 6 -0.347580 1 C s 4 -0.307963 1 C py - 28 0.276547 6 Cl py 37 -0.269885 6 Cl pz + 31 0.734994 6 Cl px 32 0.712377 6 Cl py + 35 -0.684370 6 Cl px 36 -0.662404 6 Cl py + 33 0.658482 6 Cl pz 37 -0.613073 6 Cl pz + 27 -0.213098 6 Cl px 28 -0.206599 6 Cl py + 29 -0.190912 6 Cl pz 9 -0.154673 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.546162D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.015312D-01 + MO Center= 1.4D-01, -6.9D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.266945 1 C px 9 -0.737662 1 C pz - 3 -0.653347 1 C px 35 -0.557165 6 Cl px - 23 0.473098 5 H s 21 -0.467640 4 H s - 5 0.378918 1 C pz 31 0.352178 6 Cl px - 37 0.326570 6 Cl pz 33 -0.206770 6 Cl pz + 9 0.822540 1 C pz 7 -0.715759 1 C px + 31 -0.591241 6 Cl px 33 0.572774 6 Cl pz + 35 0.573285 6 Cl px 37 -0.549504 6 Cl pz + 5 -0.479170 1 C pz 21 0.458862 4 H s + 3 0.394098 1 C px 6 -0.310257 1 C s - Vector 28 Occ=0.000000D+00 E= 9.783210D-01 - MO Center= -1.1D-01, 3.6D-01, -1.4D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.923040D-01 + MO Center= -4.0D-01, 5.4D-01, -5.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.330402 1 C pz 7 0.744434 1 C px - 5 -0.715242 1 C pz 37 -0.539332 6 Cl pz - 19 -0.430936 3 H s 3 -0.412754 1 C px - 33 0.327601 6 Cl pz 21 0.315411 4 H s - 23 0.307891 5 H s 35 -0.301764 6 Cl px + 24 0.891861 5 H s 7 0.844120 1 C px + 20 -0.842875 3 H s 8 0.819696 1 C py + 9 0.642371 1 C pz 4 -0.581153 1 C py + 3 -0.557324 1 C px 5 -0.472040 1 C pz + 19 0.432923 3 H s 23 -0.412399 5 H s center of mass -------------- - x = 0.76298147 y = 0.37545197 z = 1.31868066 + x = 1.06819527 y = 0.53967312 z = 1.73634038 moments of inertia (a.u.) ------------------ - 803.139774913217 -81.430735144941 -72.774260226063 - -81.430735144941 228.013823046035 -272.649950017273 - -72.774260226063 -272.649950017273 650.837168116097 + 2203.446471904665 -0.099652774020 -99.927722313218 + -0.099652774020 310.087908125836 -346.071613225970 + -99.927722313218 -346.071613225970 2017.634651199607 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.27 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 + 1 C 6 6.22 1.99 0.42 1.14 1.27 1.41 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.60 0.20 0.39 + 4 H 1 0.65 0.48 0.17 + 5 H 1 0.62 0.25 0.37 + 6 Cl 17 17.92 2.00 1.96 5.91 1.05 2.92 0.99 3.09 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -127270,19 +88749,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.893132 0.000000 24.778238 - 1 0 1 0 -2.443249 0.000000 14.419245 - 1 0 0 1 -3.704416 0.000000 43.145838 + 1 1 0 0 -3.540198 0.000000 34.281948 + 1 0 1 0 -3.527958 0.000000 18.443627 + 1 0 0 1 -6.966762 0.000000 54.806248 - 2 2 0 0 -22.147304 0.000000 40.099974 - 2 1 1 0 -6.415017 0.000000 47.266115 - 2 1 0 1 -6.269622 0.000000 67.475437 - 2 0 2 0 -39.754378 0.000000 303.039834 - 2 0 1 1 -15.320242 0.000000 145.151387 - 2 0 0 2 -33.055678 0.000000 150.066832 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -22.373935 0.000000 73.155013 + 2 1 1 0 -7.285571 0.000000 17.004878 + 2 1 0 1 -6.492678 0.000000 112.115722 + 2 0 2 0 -103.628017 0.000000 949.721368 + 2 0 1 1 -28.737705 0.000000 190.984470 + 2 0 0 2 -36.591396 0.000000 224.667837 NWChem Gradients Module ----------------------- @@ -127299,129 +88775,1418 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.130535 1.275218 -0.013289 -0.003535 -0.001957 -0.007894 - 2 F 1.760099 4.593883 3.950991 0.002285 0.008019 0.006265 - 3 H 0.692202 2.308061 1.607039 0.002166 -0.001852 0.002581 - 4 H 0.733700 1.679947 -1.805169 0.000456 0.000235 -0.000033 - 5 H -2.160676 1.303561 -0.091108 -0.000940 -0.000029 0.000458 - 6 Cl 0.615020 -2.345211 0.467994 -0.000432 -0.004416 -0.001377 + 1 C -0.569909 0.859059 -1.203595 0.075225 -0.085746 -0.015340 + 2 F 1.571549 8.561338 4.101521 0.000333 0.001217 0.000805 + 3 H 0.229727 3.419060 0.617980 0.028496 0.084241 0.040057 + 4 H 0.750920 0.996336 -2.709344 -0.018717 0.017702 0.006071 + 5 H -3.096680 -0.060948 -2.343245 -0.084098 -0.022173 -0.053337 + 6 Cl 1.510206 -4.006895 1.738161 -0.001240 0.004760 0.021745 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- -string: finished bead 9 energy= -595.652303 - string: gmax,grms,xrms,xmax= 4.8250597153736731E-002 1.1467292231254837E-002 1.2697633724708208E-003 1.7654651043932056E-002 -@zts 10 0.001270 0.017655 -595.7626426 -595.6384689 -595.6466434 -595.6384689 -595.6813481 279.5 + string: finished bead 6 energy= -595.353517 + string: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53499525 0.76594559 -1.22201420 2.000 + 2 1.92225489 9.82432527 4.90523246 1.720 + 3 0.37360325 3.80064879 0.94475401 1.300 + 4 0.74732599 0.99646612 -2.71622196 1.300 + 5 -3.40840437 -0.07911339 -2.84669598 1.300 + 6 1.99348799 -4.95748300 2.43588077 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 24, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 152 + molecular surface = 153.652 angstrom**2 + molecular volume = 92.038 angstrom**3 + G(cav/disp) = 1.628 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 281.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 281.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2369897103 1.78D-02 5.73D-03 281.4 + 2 -595.2370221657 1.01D-03 8.41D-04 281.5 + 3 -595.2370227955 4.79D-04 3.93D-04 281.8 + 4 -595.2370229270 2.40D-04 1.95D-04 282.0 + 5 -595.2370229677 1.22D-05 8.09D-06 282.3 + 6 -595.2370229645 2.90D-06 1.93D-06 282.5 + 7 -595.2370229673 8.72D-07 4.94D-07 282.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2370229673 + (electrostatic) solvation energy = 595.2370229673 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.237022967338 + One-electron energy = -929.741954360357 + Two-electron energy = 283.844676783479 + Nuclear repulsion energy = 44.603351531934 + COSMO energy = 6.056903077606 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9803 + 2 -25.7448 + 3 -11.3800 + 4 -10.3696 + 5 -7.8326 + 6 -7.8325 + 7 -7.8325 + 8 -1.1928 + 9 -0.9475 + 10 -0.9163 + 11 -0.5383 + 12 -0.4465 + 13 -0.3696 + 14 -0.3694 + 15 -0.3685 + 16 -0.3017 + 17 -0.3017 + 18 -0.3017 + 19 -0.0642 + 20 0.0394 + 21 0.0931 + 22 0.3112 + 23 0.7231 + 24 0.8306 + 25 0.8555 + 26 0.8649 + 27 0.8849 + 28 0.9874 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192822D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843395 2 F s 10 -0.254353 2 F s + 11 0.224248 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.474906D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.563715 6 Cl s 30 0.554825 6 Cl s + 26 -0.464959 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.162996D-01 + MO Center= -3.9D-02, 4.5D-01, -9.7D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.598716 1 C s 2 0.238542 1 C s + 21 0.233856 4 H s 1 -0.204809 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.382541D-01 + MO Center= -5.3D-01, 4.1D-01, -6.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.405098 1 C s 3 -0.305759 1 C px + 5 0.261944 1 C pz 7 -0.262367 1 C px + 21 -0.217623 4 H s 9 0.202510 1 C pz + 24 0.181453 5 H s 22 -0.179903 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.465094D-01 + MO Center= -4.5D-01, 6.9D-01, -5.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.293676 1 C pz 20 0.268676 3 H s + 24 -0.247103 5 H s 5 0.242474 1 C pz + 8 0.224111 1 C py 7 0.213066 1 C px + 4 0.172266 1 C py 3 0.160860 1 C px + 19 0.151757 3 H s 23 -0.151833 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.696037D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.433355 6 Cl pz 33 0.411700 6 Cl pz + 35 -0.386804 6 Cl px 31 -0.368265 6 Cl px + 29 -0.196913 6 Cl pz 27 0.176053 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.694447D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.351297 6 Cl py 32 0.334435 6 Cl py + 35 0.332426 6 Cl px 37 0.322748 6 Cl pz + 31 0.316419 6 Cl px 33 0.307204 6 Cl pz + 28 -0.159884 6 Cl py 27 -0.151277 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.684936D-01 + MO Center= 1.0D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.461294 6 Cl py 32 0.437199 6 Cl py + 35 -0.279026 6 Cl px 31 -0.265070 6 Cl px + 37 -0.215128 6 Cl pz 28 -0.209231 6 Cl py + 33 -0.203109 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.017104D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.409267 2 F pz 16 0.379199 2 F px + 17 -0.337881 2 F py 14 0.316017 2 F pz + 12 0.292801 2 F px 13 -0.260899 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.017100D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517124 2 F px 12 0.399302 2 F px + 18 -0.378320 2 F pz 14 -0.292123 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.016742D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.544391 2 F py 13 0.420326 2 F py + 18 0.338854 2 F pz 14 0.261628 2 F pz + + Vector 19 Occ=0.000000D+00 E=-6.415625D-02 + MO Center= -3.6D-01, 9.3D-01, -2.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.529855 3 H s 6 -0.427944 1 C s + 24 0.373833 5 H s 9 -0.223033 1 C pz + 8 0.220481 1 C py 19 0.209715 3 H s + 5 -0.183760 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.939310D-02 + MO Center= -2.2D-01, 7.2D-01, -4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.611009 1 C py 20 -0.451144 3 H s + 4 0.365767 1 C py 7 -0.247743 1 C px + 24 -0.172667 5 H s 6 0.168567 1 C s + + Vector 21 Occ=0.000000D+00 E= 9.312878D-02 + MO Center= -9.7D-01, 3.7D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.773581 5 H s 7 0.471813 1 C px + 9 0.379786 1 C pz 20 -0.367003 3 H s + 3 0.278119 1 C px 8 0.218129 1 C py + 5 0.213959 1 C pz 6 -0.209856 1 C s + 23 0.193746 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.112211D-01 + MO Center= 4.3D-01, 5.3D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.088679 4 H s 6 -1.385350 1 C s + 9 0.835897 1 C pz 7 -0.726549 1 C px + 5 0.197749 1 C pz 3 -0.190441 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.230594D-01 + MO Center= 9.6D-01, -2.4D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.805882 6 Cl s 34 -1.663321 6 Cl s + 26 -0.431772 6 Cl s 4 -0.185964 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.306052D-01 + MO Center= 7.6D-01, -2.0D+00, 8.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.819886 6 Cl py 36 -0.742282 6 Cl py + 33 -0.490572 6 Cl pz 37 0.443918 6 Cl pz + 4 -0.426660 1 C py 31 -0.389659 6 Cl px + 35 0.352942 6 Cl px 30 -0.341553 6 Cl s + 5 0.334396 1 C pz 8 0.327415 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.554505D-01 + MO Center= 5.8D-01, -1.6D+00, 6.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.713157 6 Cl px 33 -0.709666 6 Cl pz + 35 -0.659038 6 Cl px 37 0.656057 6 Cl pz + 7 -0.588438 1 C px 9 0.568035 1 C pz + 21 0.368011 4 H s 3 0.362214 1 C px + 5 -0.297995 1 C pz 6 -0.290671 1 C s + + Vector 26 Occ=0.000000D+00 E= 8.648923D-01 + MO Center= 1.0D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.753255 6 Cl py 33 0.710659 6 Cl pz + 36 -0.700016 6 Cl py 31 0.686533 6 Cl px + 37 -0.660393 6 Cl pz 35 -0.637977 6 Cl px + 28 -0.218570 6 Cl py 29 -0.206213 6 Cl pz + 27 -0.199212 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.849257D-01 + MO Center= 1.7D-01, -7.2D-01, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.803349 1 C pz 7 0.796713 1 C px + 31 0.607693 6 Cl px 35 -0.571370 6 Cl px + 21 -0.504391 4 H s 3 -0.469098 1 C px + 5 0.424851 1 C pz 33 -0.424897 6 Cl pz + 37 0.398834 6 Cl pz 6 0.392580 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.873949D-01 + MO Center= 6.9D-02, -4.1D-01, -1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.823848 1 C py 8 -0.787727 1 C py + 32 0.511685 6 Cl py 36 -0.511164 6 Cl py + 33 -0.352476 6 Cl pz 37 0.351834 6 Cl pz + 3 -0.331182 1 C px 7 0.297898 1 C px + 30 0.290139 6 Cl s 34 -0.282340 6 Cl s + + + center of mass + -------------- + x = 1.41329769 y = 0.39476682 z = 2.30542651 + + moments of inertia (a.u.) + ------------------ + 3037.297235687613 27.759501744690 -140.087665508333 + 27.759501744690 419.561276914744 -420.363255485408 + -140.087665508333 -420.363255485408 2792.155614197671 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.33 1.35 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.52 0.14 0.37 + 4 H 1 0.67 0.50 0.17 + 5 H 1 0.63 0.20 0.44 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.15 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.471066 0.000000 45.692143 + 1 0 1 0 -3.086577 0.000000 13.455392 + 1 0 0 1 -8.632944 0.000000 73.606816 + + 2 2 0 0 -24.857242 0.000000 114.846094 + 2 1 1 0 -8.151809 0.000000 1.933715 + 2 1 0 1 -10.806910 0.000000 179.360629 + 2 0 2 0 -134.253353 0.000000 1305.423314 + 2 0 1 1 -35.266808 0.000000 223.919444 + 2 0 0 2 -45.924660 0.000000 342.755518 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.534995 0.765946 -1.222014 0.082675 -0.066540 0.000739 + 2 F 1.922255 9.824325 4.905232 0.000046 0.000143 0.000123 + 3 H 0.373603 3.800649 0.944754 0.018568 0.067109 0.031776 + 4 H 0.747326 0.996466 -2.716222 -0.027602 0.013787 0.018003 + 5 H -3.408404 -0.079113 -2.846696 -0.074724 -0.011870 -0.052692 + 6 Cl 1.993488 -4.957483 2.435881 0.001038 -0.002629 0.002052 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 7 energy= -595.237023 + string: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53182335 0.75140840 -1.22211409 2.000 + 2 2.32721773 11.06486348 5.72162273 1.720 + 3 0.50358995 4.20993804 1.21629561 1.300 + 4 0.69843444 1.03683404 -2.82500712 1.300 + 5 -3.73168317 -0.19197943 -3.38338431 1.300 + 6 2.38760702 -5.87947393 3.11490830 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 24, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 156 + molecular surface = 162.808 angstrom**2 + molecular volume = 97.388 angstrom**3 + G(cav/disp) = 1.674 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 282.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 282.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1520699372 9.40D-03 3.75D-03 282.9 + 2 -595.1520823212 8.17D-04 7.49D-04 283.1 + 3 -595.1520832816 3.21D-04 1.49D-04 283.4 + 4 -595.1520833274 6.69D-05 4.36D-05 283.7 + 5 -595.1520833282 2.71D-05 1.63D-05 284.0 + 6 -595.1520833415 1.29D-05 1.15D-05 284.2 + 7 -595.1520833489 5.84D-06 4.41D-06 284.4 + 8 -595.1520833175 2.27D-06 1.89D-06 284.6 + 9 -595.1520833369 1.24D-06 7.95D-07 284.8 + 10 -595.1520833376 7.03D-07 3.12D-07 284.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1520833376 + (electrostatic) solvation energy = 595.1520833376 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.152083337632 + One-electron energy = -918.798831506325 + Two-electron energy = 278.520871162356 + Nuclear repulsion energy = 38.995656703617 + COSMO energy = 6.130220302720 + + Time for solution = 2.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9780 + 2 -25.7450 + 3 -11.3609 + 4 -10.3676 + 5 -7.8305 + 6 -7.8305 + 7 -7.8305 + 8 -1.1931 + 9 -0.9463 + 10 -0.8904 + 11 -0.5068 + 12 -0.3876 + 13 -0.3685 + 14 -0.3684 + 15 -0.3684 + 16 -0.3020 + 17 -0.3020 + 18 -0.3020 + 19 -0.0936 + 20 0.0384 + 21 0.0485 + 22 0.3065 + 23 0.7294 + 24 0.8578 + 25 0.8664 + 26 0.8666 + 27 0.9020 + 28 0.9530 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193120D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.463385D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565216 6 Cl s 30 0.554663 6 Cl s + 26 -0.465346 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.904390D-01 + MO Center= -3.5D-02, 4.6D-01, -9.9D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.597440 1 C s 2 0.241135 1 C s + 21 0.232085 4 H s 1 -0.204765 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.068113D-01 + MO Center= -4.2D-01, 4.4D-01, -5.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.472820 1 C s 5 0.313336 1 C pz + 3 -0.260822 1 C px 9 0.260927 1 C pz + 7 -0.223797 1 C px 21 -0.217663 4 H s + 22 -0.199911 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.875667D-01 + MO Center= -6.7D-01, 5.7D-01, -7.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.351267 5 H s 9 -0.264042 1 C pz + 20 -0.264045 3 H s 7 -0.256078 1 C px + 8 -0.210891 1 C py 5 -0.194248 1 C pz + 3 -0.188235 1 C px 23 0.168510 5 H s + 4 -0.151231 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.684601D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.463867 6 Cl px 31 0.439911 6 Cl px + 37 -0.350195 6 Cl pz 33 -0.332110 6 Cl pz + 27 -0.210488 6 Cl px 29 0.158907 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.684473D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.406685 6 Cl pz 33 0.385634 6 Cl pz + 35 0.328958 6 Cl px 31 0.311944 6 Cl px + 36 0.256356 6 Cl py 32 0.243249 6 Cl py + 29 -0.184522 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.684014D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.521251 6 Cl py 32 0.493974 6 Cl py + 28 -0.236394 6 Cl py 37 -0.226648 6 Cl pz + 33 -0.214656 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.020110D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.489311 2 F py 18 0.389635 2 F pz + 13 0.377801 2 F py 14 0.300841 2 F pz + 16 0.185025 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.020041D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.521871 2 F pz 14 0.402949 2 F pz + 17 -0.347632 2 F py 13 -0.268414 2 F py + 16 -0.179648 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.020039D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.599136 2 F px 12 0.462607 2 F px + 17 -0.255343 2 F py 13 -0.197156 2 F py + + Vector 19 Occ=0.000000D+00 E=-9.361360D-02 + MO Center= -3.9D-01, 1.3D+00, -1.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.589266 3 H s 24 0.407636 5 H s + 6 -0.309122 1 C s 19 0.249582 3 H s + 23 0.154446 5 H s + + Vector 20 Occ=0.000000D+00 E= 3.839040D-02 + MO Center= -2.3D-01, 6.5D-01, -4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.659538 1 C py 4 0.404593 1 C py + 20 -0.371573 3 H s + + Vector 21 Occ=0.000000D+00 E= 4.852467D-02 + MO Center= -9.0D-01, 3.2D-01, -1.0D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.611217 5 H s 7 0.494436 1 C px + 9 0.349667 1 C pz 3 0.317167 1 C px + 5 0.219620 1 C pz 20 -0.218342 3 H s + 23 0.187667 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.065194D-01 + MO Center= 3.8D-01, 5.5D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.987604 4 H s 6 -1.297409 1 C s + 9 0.846000 1 C pz 7 -0.647616 1 C px + 5 0.218517 1 C pz 3 -0.179141 1 C px + 8 -0.159235 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.293501D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.857335 6 Cl s 34 -1.712834 6 Cl s + 26 -0.443438 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.577678D-01 + MO Center= 1.1D+00, -2.7D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.923046 6 Cl py 36 -0.853460 6 Cl py + 33 -0.564283 6 Cl pz 37 0.521723 6 Cl pz + 31 -0.447698 6 Cl px 35 0.413965 6 Cl px + 4 -0.275149 1 C py 28 -0.268273 6 Cl py + 9 -0.255640 1 C pz 8 0.226597 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.663610D-01 + MO Center= 1.2D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.928380 6 Cl px 35 -0.862411 6 Cl px + 33 -0.825807 6 Cl pz 37 0.767121 6 Cl pz + 27 -0.269428 6 Cl px 29 0.239660 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.666409D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.766798 6 Cl py 33 0.718929 6 Cl pz + 36 -0.712410 6 Cl py 31 0.673341 6 Cl px + 37 -0.667934 6 Cl pz 35 -0.625579 6 Cl px + 28 -0.222525 6 Cl py 29 -0.208634 6 Cl pz + 27 -0.195404 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.020312D-01 + MO Center= -3.0D-01, 2.5D-01, -4.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.999657 1 C pz 7 -0.901375 1 C px + 21 0.596835 4 H s 3 0.580639 1 C px + 5 -0.566770 1 C pz 6 -0.424040 1 C s + 22 0.280151 4 H s 32 0.170377 6 Cl py + 31 -0.166482 6 Cl px 36 -0.161148 6 Cl py + + Vector 28 Occ=0.000000D+00 E= 9.529945D-01 + MO Center= -1.2D-01, 5.3D-02, -4.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.919082 1 C py 8 -0.797767 1 C py + 3 -0.437715 1 C px 7 0.402381 1 C px + 32 0.286422 6 Cl py 36 -0.277299 6 Cl py + 5 -0.240863 1 C pz 9 0.204811 1 C pz + 33 -0.200673 6 Cl pz 37 0.194247 6 Cl pz + + + center of mass + -------------- + x = 1.72159303 y = 0.27144964 z = 2.86893507 + + moments of inertia (a.u.) + ------------------ + 3987.868562914688 35.120934375775 -191.439925877612 + 35.120934375775 548.321537864545 -500.464478822283 + -191.439925877612 -500.464478822283 3671.417594947835 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.17 1.99 0.45 1.03 1.38 1.32 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.49 0.21 + 5 H 1 0.70 0.18 0.52 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.097023 0.000000 55.813680 + 1 0 1 0 -2.740186 0.000000 9.195958 + 1 0 0 1 -9.971899 0.000000 92.123265 + + 2 2 0 0 -28.295924 0.000000 162.018714 + 2 1 1 0 -10.210248 0.000000 -5.727776 + 2 1 0 1 -16.622551 0.000000 261.436007 + 2 0 2 0 -167.158863 0.000000 1711.763615 + 2 0 1 1 -42.655984 0.000000 255.773558 + 2 0 0 2 -57.406111 0.000000 489.446519 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.531823 0.751408 -1.222114 0.053440 -0.047933 0.014504 + 2 F 2.327218 11.064863 5.721623 0.000027 0.000063 0.000069 + 3 H 0.503590 4.209938 1.216296 0.010871 0.047953 0.022370 + 4 H 0.698434 1.036834 -2.825007 -0.005275 0.010407 0.008891 + 5 H -3.731683 -0.191979 -3.383384 -0.059085 -0.010169 -0.046178 + 6 Cl 2.387607 -5.879474 3.114908 0.000022 -0.000322 0.000345 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 8 energy= -595.152083 + string: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.52858632 0.74534674 -1.21952277 2.000 + 2 2.69323200 12.52866845 6.46611736 1.720 + 3 0.62423049 4.70413631 1.47641680 1.300 + 4 0.65657284 1.07300323 -2.94106139 1.300 + 5 -4.05031466 -0.35922172 -3.89858842 1.300 + 6 2.62765039 -6.80955235 3.47091415 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 16, 0 ) 0 + 5 ( 28, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 163 + molecular surface = 169.012 angstrom**2 + molecular volume = 100.658 angstrom**3 + G(cav/disp) = 1.705 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 285.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 285.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0876512305 4.83D-03 1.95D-03 285.1 + 2 -595.0876586808 8.86D-04 7.45D-04 285.4 + 3 -595.0876607260 4.98D-04 3.11D-04 285.7 + 4 -595.0876608625 1.64D-04 1.23D-04 286.1 + 5 -595.0876609119 1.52D-04 9.50D-05 286.5 + 6 -595.0876609244 3.54D-05 2.81D-05 286.8 + 7 -595.0876609260 2.73D-05 1.75D-05 287.1 + 8 -595.0876609264 1.74D-05 1.26D-05 287.3 + 9 -595.0876609286 1.35D-05 8.05D-06 287.6 + 10 -595.0876609271 8.67D-06 5.79D-06 287.8 + 11 -595.0876609415 6.85D-06 3.66D-06 288.1 + 12 -595.0876609212 4.44D-06 2.69D-06 288.3 + 13 -595.0876609310 2.57D-06 2.14D-06 288.5 + 14 -595.0876609292 1.58D-06 1.10D-06 288.7 + 15 -595.0876609254 1.04D-06 7.64D-07 288.8 + 16 -595.0876609370 8.15D-07 5.04D-07 289.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0876609370 + (electrostatic) solvation energy = 595.0876609370 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.087660937036 + One-electron energy = -910.301209844929 + Two-electron energy = 274.343179320535 + Nuclear repulsion energy = 34.790637959965 + COSMO energy = 6.079731627393 + + Time for solution = 3.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7454 + 3 -11.3592 + 4 -10.3674 + 5 -7.8304 + 6 -7.8304 + 7 -7.8304 + 8 -1.1934 + 9 -0.9463 + 10 -0.8766 + 11 -0.4991 + 12 -0.3685 + 13 -0.3685 + 14 -0.3684 + 15 -0.3388 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1124 + 20 0.0119 + 21 0.0362 + 22 0.2917 + 23 0.7299 + 24 0.8656 + 25 0.8667 + 26 0.8667 + 27 0.9203 + 28 0.9230 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193441D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.463116D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565311 6 Cl s 30 0.554589 6 Cl s + 26 -0.465338 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.766185D-01 + MO Center= -4.2D-02, 4.7D-01, -1.0D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.603414 1 C s 2 0.247242 1 C s + 21 0.223966 4 H s 1 -0.206409 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.990794D-01 + MO Center= -3.5D-01, 4.2D-01, -5.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497962 1 C s 5 0.349066 1 C pz + 9 0.297732 1 C pz 3 -0.226450 1 C px + 21 -0.217690 4 H s 22 -0.215779 4 H s + 7 -0.190352 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684670D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.488373 6 Cl py 32 0.462866 6 Cl py + 37 -0.310911 6 Cl pz 33 -0.294674 6 Cl pz + 28 -0.221502 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684502D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.412303 6 Cl px 31 0.390848 6 Cl px + 37 -0.370329 6 Cl pz 33 -0.351067 6 Cl pz + 27 -0.187030 6 Cl px 36 -0.179943 6 Cl py + 32 -0.170572 6 Cl py 29 0.167992 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.684481D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.406388 6 Cl px 31 0.385247 6 Cl px + 37 0.325142 6 Cl pz 33 0.308226 6 Cl pz + 36 0.261997 6 Cl py 32 0.248377 6 Cl py + 27 -0.184349 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.387598D-01 + MO Center= -1.1D+00, 3.3D-01, -1.2D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.492592 5 H s 7 -0.276345 1 C px + 9 -0.235856 1 C pz 20 -0.203887 3 H s + 3 -0.192015 1 C px 23 0.189685 5 H s + 8 -0.177475 1 C py 5 -0.161108 1 C pz + + Vector 16 Occ=2.000000D+00 E=-3.023328D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514253 2 F py 13 0.397060 2 F py + 18 0.369440 2 F pz 14 0.285249 2 F pz + 16 0.156635 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.023245D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.489263 2 F pz 14 0.377770 2 F pz + 16 -0.356500 2 F px 12 -0.275262 2 F px + 17 -0.242902 2 F py 13 -0.187550 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.023243D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.523302 2 F px 12 0.404053 2 F px + 17 -0.319402 2 F py 13 -0.246617 2 F py + 18 0.222732 2 F pz 14 0.171976 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.123785D-01 + MO Center= -1.5D-01, 1.9D+00, 1.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.646734 3 H s 24 0.345139 5 H s + 19 0.297389 3 H s 6 -0.170790 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.189414D-02 + MO Center= -8.5D-01, 4.2D-01, -9.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.528086 5 H s 7 0.384974 1 C px + 9 0.298061 1 C pz 20 -0.278116 3 H s + 3 0.268874 1 C px 8 0.267918 1 C py + 5 0.206466 1 C pz 4 0.185494 1 C py + 23 0.171657 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.622569D-02 + MO Center= -2.8D-01, 4.3D-01, -6.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.608968 1 C py 4 0.367457 1 C py + 7 -0.328363 1 C px 3 -0.201744 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.917264D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.861288 4 H s 6 -1.182808 1 C s + 9 0.834581 1 C pz 7 -0.576659 1 C px + 5 0.239800 1 C pz 3 -0.171866 1 C px + 8 -0.164644 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299219D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861607 6 Cl s 34 -1.716909 6 Cl s + 26 -0.444416 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.655603D-01 + MO Center= 1.4D+00, -3.5D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.994891 6 Cl py 36 -0.923756 6 Cl py + 33 -0.596796 6 Cl pz 37 0.554124 6 Cl pz + 31 -0.433048 6 Cl px 35 0.402087 6 Cl px + 28 -0.288775 6 Cl py 29 0.173225 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666565D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.910055 6 Cl px 33 -0.847491 6 Cl pz + 35 -0.845438 6 Cl px 37 0.787315 6 Cl pz + 27 -0.264105 6 Cl px 29 0.245949 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.666705D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.734707 6 Cl px 32 0.735209 6 Cl py + 33 0.691987 6 Cl pz 35 -0.682545 6 Cl px + 36 -0.683011 6 Cl py 37 -0.642858 6 Cl pz + 27 -0.213218 6 Cl px 28 -0.213364 6 Cl py + 29 -0.200820 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.202987D-01 + MO Center= -3.9D-01, 4.6D-01, -3.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074557 1 C pz 5 -0.738639 1 C pz + 7 -0.718260 1 C px 3 0.481909 1 C px + 21 0.476111 4 H s 6 -0.283648 1 C s + 19 -0.264897 3 H s 22 0.263977 4 H s + 20 0.170158 3 H s + + Vector 28 Occ=0.000000D+00 E= 9.230134D-01 + MO Center= -8.6D-02, 9.6D-01, -2.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.855798 1 C py 8 -0.742885 1 C py + 19 0.613813 3 H s 20 -0.417713 3 H s + 7 -0.358828 1 C px 21 0.277557 4 H s + 3 0.250818 1 C px 6 -0.183673 1 C s + 9 0.154216 1 C pz + + + center of mass + -------------- + x = 1.94111299 y = 0.20737446 z = 3.24942645 + + moments of inertia (a.u.) + ------------------ + 5162.165729893085 12.009604405648 -237.253564081459 + 12.009604405648 671.246845472008 -660.427282772548 + -237.253564081459 -660.427282772548 4770.940579378899 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.10 1.99 0.48 0.97 1.41 1.24 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.22 0.06 0.17 + 4 H 1 0.72 0.47 0.25 + 5 H 1 0.96 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.671232 0.000000 62.968115 + 1 0 1 0 -1.897109 0.000000 6.885624 + 1 0 0 1 -9.950819 0.000000 104.520227 + + 2 2 0 0 -34.512037 0.000000 201.561000 + 2 1 1 0 -13.483983 0.000000 2.232459 + 2 1 0 1 -24.891618 0.000000 330.427570 + 2 0 2 0 -206.530570 0.000000 2227.740377 + 2 0 1 1 -52.756284 0.000000 327.041400 + 2 0 0 2 -70.531776 0.000000 616.051284 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.528586 0.745347 -1.219523 0.040384 -0.012130 0.043429 + 2 F 2.693232 12.528668 6.466117 0.000025 0.000066 0.000062 + 3 H 0.624230 4.704136 1.476417 0.003713 0.017835 0.008425 + 4 H 0.656573 1.073003 -2.941061 0.004661 0.005856 -0.012787 + 5 H -4.050315 -0.359222 -3.898588 -0.048802 -0.011523 -0.039212 + 6 Cl 2.627650 -6.809552 3.470914 0.000019 -0.000105 0.000082 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + string: finished bead 9 energy= -595.087661 + string: sum0,sum0_old= 0.44983446483417461 0.51358498695198518 1 T 0.10000000000000001 2 + string: gmax,grms,xrms,xmax= 0.30375290965118429 4.9990802756005620E-002 3.1874469619577524E-002 0.35046013158826883 +@zts 10 0.031874 0.350460 -595.6511572 -595.3535174 -595.6498342 -595.0876609 -595.4159946 289.1 string: Path Energy # 10 - string: 1 -595.76264263441408 - string: 2 -595.75753657420626 - string: 3 -595.73139994916937 - string: 4 -595.68295531672300 - string: 5 -595.64559287424106 - string: 6 -595.63846889356341 - string: 7 -595.64506642188428 - string: 8 -595.65087184221420 - string: 9 -595.65230313548932 - string: 10 -595.64664337884915 + string: 1 -595.65115723478709 + string: 2 -595.39582571767141 + string: 3 -595.57049400860853 + string: 4 -595.56048787035127 + string: 5 -595.50186215345661 + string: 6 -595.35351743702506 + string: 7 -595.23702296733757 + string: 8 -595.15208333763201 + string: 9 -595.08766093703559 + string: 10 -595.64983419772432 @zts The string calculation failed to converge -@zts Bead number 1 Potential Energy = -595.762642634414 +@zts Bead number 1 Potential Energy = -595.651157234787 6 geometry - C -0.12996709 1.21702569 0.01141687 - F -0.34917534 2.62133185 -0.01014452 - H 0.42964490 0.96457972 0.89528657 - H 0.42205980 0.93361452 -0.86723029 - H -1.08127664 0.71571604 0.02403184 - Cl 0.24423251 -1.97106183 -0.00172287 -@zts Bead number 2 Potential Energy = -595.757536574206 + C -0.24217226 0.52871430 -0.33664781 + F 0.32879392 2.98573980 1.25155274 + H 0.03203452 1.30800335 0.32318521 + H 0.26104562 0.50758920 -1.28240678 + H -1.28751305 0.30518438 -0.40653848 + Cl 0.44332950 -1.15402383 0.50249328 +@zts Bead number 2 Potential Energy = -595.395825717671 6 geometry - C -0.12984134 1.21707980 0.01148628 - F -0.22490968 2.62521940 0.19435236 - H 0.42665004 0.94645852 0.88761470 - H 0.40861196 0.92699520 -0.89015197 - H -1.09515883 0.71606126 -0.00791928 - Cl 0.31110574 -1.80537907 0.15721557 -@zts Bead number 3 Potential Energy = -595.731399949169 + C -0.26386348 0.55635657 -0.37609886 + F 0.00242262 2.26865652 0.84777133 + H 0.09966748 1.08201098 0.24065558 + H 0.28774613 0.50728780 -1.20226864 + H -1.12880548 0.40167766 -0.09883350 + Cl 0.30544980 -0.68553880 0.36293783 +@zts Bead number 3 Potential Energy = -595.570494008609 6 geometry - C -0.12669146 1.17497688 0.01077957 - F -0.07347502 2.64160430 0.46694696 - H 0.42675303 0.94649225 0.88766254 - H 0.39958912 0.92619654 -0.92393024 - H -1.12064298 0.71207132 -0.02759024 - Cl 0.32886710 -1.67174661 0.18979281 -@zts Bead number 4 Potential Energy = -595.682955316723 + C -0.33142572 0.52768773 -0.64489911 + F 0.22857523 2.49663734 1.40932915 + H -0.08117857 1.36132512 -0.03408493 + H 0.42696501 0.51110859 -1.30822178 + H -1.17717311 0.38565192 -0.05441878 + Cl 0.39466563 -0.95321399 0.62350944 +@zts Bead number 4 Potential Energy = -595.560487870351 6 geometry - C -0.11271828 1.05056929 0.00038612 - F 0.05181713 2.69242588 0.69194404 - H 0.42516932 0.99976462 0.89929893 - H 0.40830934 0.91195269 -0.94341686 - H -1.14031006 0.69640453 -0.03167043 - Cl 0.32075796 -1.60546870 0.18538849 -@zts Bead number 5 Potential Energy = -595.645592874241 + C -0.30922925 0.49190282 -0.62092123 + F 0.58279990 3.21936659 1.78089654 + H -0.15372978 1.47673557 0.04960923 + H 0.42084946 0.52486132 -1.41609688 + H -1.41611384 0.37676141 -0.38100168 + Cl 0.53122121 -1.41982423 0.80515773 +@zts Bead number 5 Potential Energy = -595.501862153457 6 geometry - C -0.09760944 0.90441222 -0.01009810 - F 0.16487969 2.74001867 0.89680180 - H 0.41469680 1.08104684 0.89937109 - H 0.41440467 0.90465391 -0.95275795 - H -1.14951352 0.68859871 -0.03177300 - Cl 0.31091540 -1.53915010 0.17960455 -@zts Bead number 6 Potential Energy = -595.638468893563 + C -0.27221242 0.46799068 -0.54331357 + F 0.53257615 3.93136154 1.83388472 + H -0.01472002 1.59131662 0.22155344 + H 0.39719803 0.52726378 -1.43412852 + H -1.44196876 0.21158128 -1.02342689 + Cl 0.52079796 -1.61355668 0.78882496 +@zts Bead number 6 Potential Energy = -595.353517437025 6 geometry - C -0.08152438 0.78175577 -0.01317425 - F 0.30084243 2.74287194 1.12944055 - H 0.39964901 1.15840665 0.89124473 - H 0.41466396 0.90300607 -0.95364717 - H -1.14979545 0.68853620 -0.03183438 - Cl 0.30143260 -1.45376508 0.17219446 -@zts Bead number 7 Potential Energy = -595.645066421884 + C -0.30158311 0.45459474 -0.63691494 + F 0.83162790 4.53046520 2.17043180 + H 0.12156652 1.80928896 0.32702109 + H 0.39736993 0.52723809 -1.43372337 + H -1.63869239 -0.03225251 -1.23999220 + Cl 0.79916649 -2.12035775 0.91979516 +@zts Bead number 7 Potential Energy = -595.237022967338 6 geometry - C -0.07448333 0.70633619 -0.01214077 - F 0.48205244 2.68910149 1.40959046 - H 0.38595155 1.20607071 0.87684877 - H 0.40553303 0.89472677 -0.95287301 - H -1.14944895 0.68822664 -0.03229579 - Cl 0.29011909 -1.37240482 0.17675881 -@zts Bead number 8 Potential Energy = -595.650871842214 + C -0.28310732 0.40532098 -0.64666211 + F 1.01721356 5.19880942 2.59573742 + H 0.19770234 2.01121687 0.49994233 + H 0.39546791 0.52730720 -1.43736286 + H -1.80365005 -0.04186501 -1.50640675 + Cl 1.05490849 -2.62338721 1.28901268 +@zts Bead number 8 Potential Energy = -595.152083337632 6 geometry - C -0.06928933 0.67518727 -0.00752060 - F 0.70348695 2.57339389 1.74125994 - H 0.37629557 1.22070158 0.86513496 - H 0.39722989 0.89180973 -0.95196868 - H -1.14476882 0.68764120 -0.03887034 - Cl 0.29645586 -1.30088231 0.20021299 -@zts Bead number 9 Potential Energy = -595.652303135489 + C -0.28142882 0.39762823 -0.64671497 + F 1.23151068 5.85527402 3.02775258 + H 0.26648834 2.22780343 0.64363596 + H 0.36959561 0.54866899 -1.49492950 + H -1.97472184 -0.10159115 -1.79041000 + Cl 1.26346731 -3.11128384 1.64833860 +@zts Bead number 9 Potential Energy = -595.087660937036 6 geometry - C -0.06907605 0.67481643 -0.00703222 - F 0.93140413 2.43097855 2.09077446 - H 0.36629779 1.22137333 0.85040831 - H 0.38825725 0.88898977 -0.95525429 - H -1.14338049 0.68981496 -0.04821228 - Cl 0.32545438 -1.24103218 0.24765159 -@zts Bead number 10 Potential Energy = -595.646643378849 + C -0.27971585 0.39442054 -0.64534370 + F 1.42519710 6.62988631 3.42172220 + H 0.33032857 2.48932191 0.78128618 + H 0.34744341 0.56780890 -1.55634278 + H -2.14333437 -0.19009196 -2.06304430 + Cl 1.39049280 -3.60346018 1.83672880 +@zts Bead number 10 Potential Energy = -595.649834197724 6 geometry - C -0.07030931 0.67275018 -0.00880199 - F 1.17035729 2.32479731 2.45115572 - H 0.36103383 1.21969099 0.83774518 - H 0.38810842 0.88890536 -0.95517891 - H -1.14374043 0.69208945 -0.05032004 - Cl 0.36217099 -1.18984073 0.31949080 + C -0.27848924 0.39203116 -0.64421922 + F 1.61881102 7.39968873 3.81002817 + H 0.39351901 2.74846500 0.91244502 + H 0.32570904 0.58820889 -1.62868567 + H -2.31526807 -0.27957970 -2.34124235 + Cl 1.52182071 -4.09465538 2.01329370 - Task times cpu: 96.0s wall: 97.8s + Task times cpu: 185.4s wall: 185.4s NWChem Input Module @@ -127452,32 +90217,61 @@ neb: maximum number of steps (maxiter) = 10 neb: number of images in path (nbeads) = 10 neb: number of histories (nhist) = 10 neb: number of atoms = 6 +neb: system type = 0 neb: NEB spring constant in a.u. (kbeads) = 1.000000 neb: NEB algorithm (algorithm) = 3 (QN Fixed Point - Damped Verlet) neb: NEB movecs filename = neb-fch3cl.movecs +neb: First Replica = frozen +neb: Last Replica = frozen neb: Calculating Initial Path Energy neb: running bead 1 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.45763921 0.99912516 -0.63617212 2.000 + 2 0.62133041 5.64223009 2.36509174 1.720 + 3 0.06053646 2.47176792 0.61073149 1.300 + 4 0.49330470 0.95920450 -2.42339742 1.300 + 5 -2.43304687 0.57671485 -0.76824634 1.300 + 6 0.83777127 -2.18078882 0.94957460 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 29, 0 ) 0 + 3 ( 7, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 111 + molecular surface = 105.282 angstrom**2 + molecular volume = 64.800 angstrom**3 + G(cav/disp) = 1.386 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -127486,31 +90280,6 @@ neb: NEB movecs filename = neb-fch3cl.movecs 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24560219 2.29984508 0.02157476 2.000 - 2 -0.65984572 4.95359892 -0.01917036 1.720 - 3 0.81191113 1.82279137 1.69184631 1.300 - 4 0.79757737 1.76427562 -1.63882761 1.300 - 5 -2.04331657 1.35250720 0.04541360 1.300 - 6 0.46153251 -3.72476676 -0.00325575 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 177 ) 177 - 2 ( 24, 361 ) 361 - 3 ( 10, 146 ) 146 - 4 ( 10, 141 ) 141 - 5 ( 14, 135 ) 135 - 6 ( 28, 518 ) 518 - number of -cosmo- surface points = 106 - molecular surface = 91.618 angstrom**2 - molecular volume = 56.566 angstrom**3 - G(cav/disp) = 1.318 kcal/mol ...... end of -cosmo- initialization ...... @@ -127546,7 +90315,7 @@ neb: NEB movecs filename = neb-fch3cl.movecs - Forming initial guess at 279.6s + Forming initial guess at 289.5s Loading old vectors from job with title : @@ -127554,7 +90323,7 @@ neb: NEB movecs filename = neb-fch3cl.movecs F-CH3-Cl- NEB calculations - Starting SCF solution at 279.6s + Starting SCF solution at 289.5s @@ -127568,277 +90337,274 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.757D+04 #integrals = 1.606D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7626418026 2.67D-05 8.72D-06 274.4 - 2 -595.7626423143 4.39D-06 1.34D-06 274.4 - 3 -595.7626420882 1.40D-06 3.95D-07 274.5 - 4 -595.7626420801 2.50D-07 7.70D-08 274.5 + 1 -595.6511572326 4.58D-07 4.03D-07 289.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7626420801 - (electrostatic) solvation energy = 595.7626420801 (******** kcal/mol) + sol phase energy = -595.6511572326 + (electrostatic) solvation energy = 595.6511572326 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.762642080076 - One-electron energy = -999.411697368364 - Two-electron energy = 317.096490812565 - Nuclear repulsion energy = 80.043557269373 - COSMO energy = 6.509007206350 + Total SCF energy = -595.651157232590 + One-electron energy = -1003.311141780872 + Two-electron energy = 319.451589361106 + Nuclear repulsion energy = 81.707361688313 + COSMO energy = 6.501033498863 - Time for solution = 0.3s + Time for solution = 0.0s Final eigenvalues ----------------- 1 - 1 -103.9712 - 2 -26.1130 - 3 -11.2258 - 4 -10.3602 - 5 -7.8230 - 6 -7.8230 - 7 -7.8230 - 8 -1.5411 - 9 -0.9457 - 10 -0.9308 - 11 -0.6632 - 12 -0.6629 - 13 -0.6261 - 14 -0.5101 - 15 -0.5096 - 16 -0.3611 - 17 -0.3611 - 18 -0.3585 - 19 0.2997 - 20 0.3581 - 21 0.3615 - 22 0.3630 - 23 0.7411 - 24 0.8643 - 25 0.8698 - 26 0.8719 - 27 0.9477 - 28 0.9517 + 1 -104.0757 + 2 -25.8102 + 3 -11.2266 + 4 -10.4680 + 5 -7.9317 + 6 -7.9285 + 7 -7.9285 + 8 -1.2360 + 9 -1.0810 + 10 -0.9197 + 11 -0.6151 + 12 -0.6092 + 13 -0.4803 + 14 -0.4350 + 15 -0.4335 + 16 -0.3468 + 17 -0.3466 + 18 -0.3316 + 19 0.1524 + 20 0.3055 + 21 0.3419 + 22 0.4535 + 23 0.7281 + 24 0.8065 + 25 0.8089 + 26 0.8648 + 27 0.9451 + 28 0.9561 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.456554D-01 - MO Center= 7.9D-02, -5.7D-01, 3.0D-03, r^2= 3.6D+00 + Vector 8 Occ=2.000000D+00 E=-1.235975D+00 + MO Center= 3.3D-01, 3.0D+00, 1.2D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.419129 6 Cl s 30 0.415883 6 Cl s - 6 0.370078 1 C s 26 -0.347790 6 Cl s - 15 -0.180941 2 F s + 15 0.828937 2 F s 10 -0.253324 2 F s + 11 0.229590 2 F s - Vector 10 Occ=2.000000D+00 E=-9.307513D-01 - MO Center= 2.9D-02, -1.3D-01, 4.9D-03, r^2= 3.8D+00 + Vector 9 Occ=2.000000D+00 E=-1.080951D+00 + MO Center= 2.5D-01, -6.8D-01, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.436943 1 C s 34 -0.378928 6 Cl s - 30 -0.366906 6 Cl s 26 0.309037 6 Cl s - 15 -0.215796 2 F s 2 0.160330 1 C s - 1 -0.151192 1 C s + 30 0.501365 6 Cl s 34 0.407844 6 Cl s + 26 -0.399507 6 Cl s 6 0.326022 1 C s - Vector 11 Occ=2.000000D+00 E=-6.631886D-01 - MO Center= -2.8D-01, 1.9D+00, -6.2D-02, r^2= 1.3D+00 + Vector 10 Occ=2.000000D+00 E=-9.196848D-01 + MO Center= -9.5D-02, 1.4D-01, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.362131 2 F px 12 0.337133 2 F px - 3 0.226944 1 C px 7 0.224366 1 C px - 18 -0.202946 2 F pz 14 -0.188738 2 F pz + 6 0.579693 1 C s 34 -0.339241 6 Cl s + 30 -0.296403 6 Cl s 26 0.245795 6 Cl s + 1 -0.184450 1 C s 2 0.185227 1 C s - Vector 12 Occ=2.000000D+00 E=-6.629319D-01 - MO Center= -2.1D-01, 2.0D+00, 6.1D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.151486D-01 + MO Center= -1.8D-01, 6.6D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.367595 2 F pz 14 0.341829 2 F pz - 5 0.228804 1 C pz 9 0.224373 1 C pz - 16 0.200340 2 F px 12 0.186372 2 F px + 5 0.280397 1 C pz 19 0.242012 3 H s + 9 0.237783 1 C pz 4 0.230397 1 C py + 8 0.197145 1 C py 3 0.158718 1 C px - Vector 13 Occ=2.000000D+00 E=-6.261312D-01 - MO Center= -2.7D-01, 2.1D+00, -2.1D-03, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.091951D-01 + MO Center= -2.9D-01, 3.9D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.485365 2 F py 13 0.410860 2 F py - 4 -0.273026 1 C py 15 0.154808 2 F s + 3 0.325178 1 C px 7 0.261249 1 C px + 21 0.225777 4 H s 5 -0.209241 1 C pz + 23 -0.209004 5 H s 9 -0.170276 1 C pz + 22 0.162088 4 H s 24 -0.152244 5 H s - Vector 14 Occ=2.000000D+00 E=-5.101065D-01 - MO Center= -1.5D-01, 1.7D+00, -1.5D-01, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-4.802660D-01 + MO Center= 2.5D-01, -6.8D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.364667 2 F pz 14 0.306638 2 F pz - 5 -0.251454 1 C pz 16 -0.246986 2 F px - 22 0.240869 4 H s 21 0.227877 4 H s - 12 -0.207460 2 F px 3 0.169733 1 C px + 32 0.427024 6 Cl py 36 0.338955 6 Cl py + 28 -0.201454 6 Cl py 8 -0.198891 1 C py + 33 -0.187977 6 Cl pz 4 -0.184557 1 C py + 31 -0.158561 6 Cl px - Vector 15 Occ=2.000000D+00 E=-5.095766D-01 - MO Center= -2.6D-01, 1.7D+00, 1.6D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.350304D-01 + MO Center= 4.1D-01, -1.0D+00, 4.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.359589 2 F px 12 0.302055 2 F px - 3 -0.248837 1 C px 18 0.248397 2 F pz - 20 -0.216299 3 H s 14 0.208759 2 F pz - 19 -0.206979 3 H s 24 0.194744 5 H s - 23 0.188279 5 H s 5 -0.172140 1 C pz + 33 0.450820 6 Cl pz 37 0.413898 6 Cl pz + 32 0.289698 6 Cl py 36 0.266389 6 Cl py + 31 0.230692 6 Cl px 35 0.211879 6 Cl px + 29 -0.209129 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.611347D-01 - MO Center= 2.4D-01, -2.0D+00, -1.5D-03, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.335191D-01 + MO Center= 4.0D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.570347 6 Cl pz 33 0.540372 6 Cl pz - 29 -0.258607 6 Cl pz + 31 0.501993 6 Cl px 35 0.462013 6 Cl px + 33 -0.293821 6 Cl pz 37 -0.270031 6 Cl pz + 27 -0.232752 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.611136D-01 - MO Center= 2.4D-01, -2.0D+00, -1.9D-03, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.468372D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.567681 6 Cl px 31 0.537875 6 Cl px - 27 -0.257411 6 Cl px + 16 0.522613 2 F px 12 0.414317 2 F px + 18 -0.362775 2 F pz 14 -0.287545 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.584751D-01 - MO Center= 2.4D-01, -1.9D+00, -1.9D-03, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.466033D-01 + MO Center= 3.3D-01, 3.0D+00, 1.3D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575038 6 Cl py 32 0.552128 6 Cl py - 28 -0.263496 6 Cl py + 18 0.435611 2 F pz 16 0.364352 2 F px + 14 0.344964 2 F pz 17 -0.305305 2 F py + 12 0.288763 2 F px 13 -0.242830 2 F py - Vector 19 Occ=0.000000D+00 E= 2.997026D-01 - MO Center= -7.9D-02, 9.7D-01, 5.0D-03, r^2= 3.0D+00 + Vector 18 Occ=2.000000D+00 E=-3.316063D-01 + MO Center= 3.0D-01, 2.8D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.907453 1 C s 22 -1.063305 4 H s - 20 -1.036240 3 H s 24 -1.027053 5 H s - 8 -0.882227 1 C py 15 0.258239 2 F s - 4 -0.205001 1 C py + 17 0.516587 2 F py 13 0.418403 2 F py + 20 -0.341030 3 H s 6 0.301816 1 C s + 18 0.286182 2 F pz 14 0.232324 2 F pz + 8 0.163450 1 C py 9 0.162906 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.580944D-01 - MO Center= 5.0D-02, 1.2D+00, -1.0D-01, r^2= 2.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.523738D-01 + MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.272423 1 C s 22 -0.763801 4 H s - 8 0.742249 1 C py 15 -0.652798 2 F s - 17 0.512941 2 F py 20 -0.462161 3 H s - 13 0.249681 2 F py 4 0.243142 1 C py - 30 0.232141 6 Cl s 7 0.223424 1 C px + 8 0.761907 1 C py 6 -0.691169 1 C s + 36 0.628103 6 Cl py 34 0.426947 6 Cl s + 9 -0.349224 1 C pz 37 -0.310604 6 Cl pz + 4 0.304320 1 C py 7 -0.294550 1 C px + 32 0.264984 6 Cl py 35 -0.253696 6 Cl px - Vector 21 Occ=0.000000D+00 E= 3.614904D-01 - MO Center= 3.9D-01, 9.6D-01, 1.4D-01, r^2= 2.7D+00 + Vector 20 Occ=0.000000D+00 E= 3.054908D-01 + MO Center= -5.2D-01, 4.0D-01, -8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.567700 3 H s 22 -1.422105 4 H s - 9 -1.397677 1 C pz 5 -0.317835 1 C pz - 18 0.168440 2 F pz + 6 2.011856 1 C s 24 -1.384069 5 H s + 22 -1.346543 4 H s 9 -0.658107 1 C pz + 7 -0.383811 1 C px 20 -0.219715 3 H s + 30 0.172659 6 Cl s - Vector 22 Occ=0.000000D+00 E= 3.629822D-01 - MO Center= -7.4D-01, 7.9D-01, 1.9D-02, r^2= 2.4D+00 + Vector 21 Occ=0.000000D+00 E= 3.419159D-01 + MO Center= -4.8D-01, 4.0D-01, -8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.795115 5 H s 7 1.373645 1 C px - 22 -0.734386 4 H s 20 -0.724667 3 H s - 6 -0.337475 1 C s 3 0.313918 1 C px - 15 0.160893 2 F s 17 -0.153476 2 F py + 22 1.540029 4 H s 24 -1.504388 5 H s + 7 -1.255831 1 C px 9 0.725084 1 C pz + 3 -0.246253 1 C px 8 -0.161390 1 C py - Vector 23 Occ=0.000000D+00 E= 7.411006D-01 - MO Center= 2.2D-01, -1.7D+00, 1.3D-03, r^2= 3.0D+00 + Vector 22 Occ=0.000000D+00 E= 4.534816D-01 + MO Center= 3.5D-02, 1.3D+00, 3.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.751806 6 Cl s 34 -1.614769 6 Cl s - 26 -0.418451 6 Cl s 6 -0.403532 1 C s - 4 -0.272654 1 C py 8 0.166734 1 C py - 24 0.156978 5 H s + 20 2.174358 3 H s 6 -0.986095 1 C s + 9 -0.963967 1 C pz 8 -0.935501 1 C py + 7 -0.430299 1 C px 24 -0.370153 5 H s + 22 -0.356776 4 H s 17 0.244619 2 F py + 15 -0.228478 2 F s 4 -0.175126 1 C py - Vector 24 Occ=0.000000D+00 E= 8.642991D-01 - MO Center= 1.3D-01, -1.1D+00, -7.8D-03, r^2= 4.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.280520D-01 + MO Center= 5.6D-01, -1.4D+00, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.025961 6 Cl py 36 -0.919327 6 Cl py - 4 -0.513331 1 C py 8 0.409344 1 C py - 6 -0.358910 1 C s 28 -0.300374 6 Cl py - 34 0.199067 6 Cl s 30 -0.197796 6 Cl s - 19 0.157843 3 H s + 30 1.694561 6 Cl s 34 -1.693407 6 Cl s + 32 -0.429001 6 Cl py 26 -0.381523 6 Cl s + 36 0.278937 6 Cl py 33 0.222080 6 Cl pz + 8 -0.213584 1 C py 31 0.177958 6 Cl px + 6 -0.157027 1 C s - Vector 25 Occ=0.000000D+00 E= 8.698334D-01 - MO Center= 1.9D-01, -1.6D+00, 1.4D-03, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.065036D-01 + MO Center= 3.6D-01, -9.3D-01, 4.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.133678 6 Cl pz 37 -1.049163 6 Cl pz - 9 -0.494089 1 C pz 29 -0.329380 6 Cl pz - 31 0.290622 6 Cl px 35 -0.268572 6 Cl px - 19 0.215807 3 H s 21 -0.188185 4 H s - 5 0.159164 1 C pz + 33 0.895810 6 Cl pz 37 -0.801947 6 Cl pz + 32 0.652583 6 Cl py 36 -0.630019 6 Cl py + 31 0.316441 6 Cl px 35 -0.275602 6 Cl px + 8 -0.259564 1 C py 9 -0.258634 1 C pz + 29 -0.259047 6 Cl pz 19 0.248090 3 H s - Vector 26 Occ=0.000000D+00 E= 8.718660D-01 - MO Center= 2.3D-01, -1.6D+00, 5.6D-03, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.089072D-01 + MO Center= 3.7D-01, -9.4D-01, 4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.140112 6 Cl px 35 -1.056546 6 Cl px - 7 -0.482657 1 C px 27 -0.331124 6 Cl px - 33 -0.296678 6 Cl pz 37 0.274994 6 Cl pz - 23 -0.246220 5 H s 24 -0.172904 5 H s - 21 0.154485 4 H s + 31 1.031595 6 Cl px 35 -0.946757 6 Cl px + 33 -0.492599 6 Cl pz 37 0.454099 6 Cl pz + 7 -0.299332 1 C px 27 -0.297783 6 Cl px + 23 -0.210702 5 H s 21 0.195522 4 H s + 3 0.182980 1 C px 32 0.178049 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.477407D-01 - MO Center= 1.9D-02, 9.8D-01, 5.2D-02, r^2= 2.8D+00 + Vector 26 Occ=0.000000D+00 E= 8.647880D-01 + MO Center= 2.1D-01, -6.3D-01, 2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.354525 1 C px 3 -0.729495 1 C px - 23 0.520510 5 H s 31 0.384993 6 Cl px - 35 -0.379599 6 Cl px 21 -0.346797 4 H s - 9 -0.241074 1 C pz 19 -0.189871 3 H s - 8 0.183188 1 C py 16 -0.153167 2 F px + 34 1.277920 6 Cl s 36 1.224114 6 Cl py + 8 0.914244 1 C py 30 -0.844804 6 Cl s + 32 -0.802166 6 Cl py 37 -0.735591 6 Cl pz + 35 -0.569044 6 Cl px 33 0.511817 6 Cl pz + 31 0.389129 6 Cl px 9 -0.367080 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.517075D-01 - MO Center= -2.2D-01, 9.2D-01, -3.8D-02, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.451338D-01 + MO Center= -8.2D-02, 3.5D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.368952 1 C pz 5 -0.731170 1 C pz - 19 -0.502333 3 H s 21 0.409588 4 H s - 33 0.397423 6 Cl pz 37 -0.392385 6 Cl pz - 7 0.235042 1 C px 18 -0.154460 2 F pz + 7 1.268087 1 C px 9 -0.713722 1 C pz + 3 -0.653599 1 C px 35 -0.569164 6 Cl px + 23 0.465104 5 H s 21 -0.461287 4 H s + 31 0.373934 6 Cl px 5 0.368305 1 C pz + 37 0.322550 6 Cl pz 33 -0.213913 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.560955D-01 + MO Center= -1.8D-01, 1.4D-01, -3.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219461 1 C pz 8 0.792514 1 C py + 5 -0.617196 1 C pz 7 0.591239 1 C px + 19 -0.480219 3 H s 37 -0.475889 6 Cl pz + 36 -0.428010 6 Cl py 4 -0.370448 1 C py + 33 0.305823 6 Cl pz 3 -0.302556 1 C px center of mass -------------- - x = 0.00317143 y = -0.05165896 z = -0.00173873 + x = 0.48868309 y = 0.68070333 z = 0.98423835 moments of inertia (a.u.) ------------------ - 1028.562172362122 128.855768453223 -0.098106439284 - 128.855768453223 27.563380067613 0.534892211585 - -0.098106439284 0.534892211585 1044.912908486323 + 841.262132207342 26.508657557571 -26.763537877628 + 26.508657557571 106.844829571488 -125.990589320766 + -26.763537877628 -125.990589320766 782.677415995412 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.20 1.99 0.38 1.55 1.02 1.26 - 2 F 9 9.45 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.79 0.49 0.30 - 4 H 1 0.79 0.49 0.30 - 5 H 1 0.78 0.49 0.29 - 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.15 + 1 C 6 6.67 1.99 0.38 1.52 1.23 1.56 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.70 0.45 0.25 + 4 H 1 0.72 0.47 0.24 + 5 H 1 0.72 0.47 0.25 + 6 Cl 17 17.34 2.00 1.96 5.91 1.10 2.97 0.90 2.51 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -127847,19 +90613,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.295018 0.000000 -0.000000 - 1 0 1 0 2.564173 0.000000 -0.000000 - 1 0 0 1 0.024962 0.000000 -0.000000 + 1 1 0 0 -1.154063 0.000000 15.209044 + 1 0 1 0 -3.630584 0.000000 23.709099 + 1 0 0 1 -2.862303 0.000000 31.030649 - 2 2 0 0 -20.488393 0.000000 13.372170 - 2 1 1 0 2.845319 0.000000 -61.907807 - 2 1 0 1 -0.000688 0.000000 0.030250 - 2 0 2 0 -42.149532 0.000000 496.699604 - 2 0 1 1 0.059636 0.000000 -0.096830 - 2 0 0 2 -20.126251 0.000000 5.556443 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.770863 0.000000 22.829428 + 2 1 1 0 -2.375128 0.000000 -3.031631 + 2 1 0 1 -1.635696 0.000000 29.206980 + 2 0 2 0 -49.572361 0.000000 380.713938 + 2 0 1 1 -11.110204 0.000000 79.823858 + 2 0 0 2 -24.468466 0.000000 74.936034 NWChem Gradients Module ----------------------- @@ -127876,42 +90639,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.245602 2.299845 0.021575 0.058644 0.056665 -0.009503 - 2 F -0.659846 4.953599 -0.019170 -0.000286 0.000084 0.000194 - 3 H 0.811911 1.822791 1.691846 0.000119 0.000041 -0.000224 - 4 H 0.797577 1.764276 -1.638828 -0.058028 -0.059626 0.009347 - 5 H -2.043317 1.352507 0.045414 0.000088 0.000155 0.000185 - 6 Cl 0.461533 -3.724767 -0.003256 -0.000538 0.002681 0.000001 + 1 C -0.457639 0.999125 -0.636172 0.000122 0.027822 0.006439 + 2 F 0.621330 5.642230 2.365092 0.000189 0.008539 0.002677 + 3 H 0.060536 2.471768 0.610731 -0.004000 -0.023298 -0.012749 + 4 H 0.493305 0.959204 -2.423397 0.000379 -0.002677 0.001504 + 5 H -2.433047 0.576715 -0.768246 0.001958 -0.003088 0.000946 + 6 Cl 0.837771 -2.180789 0.949575 0.001353 -0.007298 0.001183 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.35 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.35 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 1 - neb: final energy -595.76264208007558 + neb: final energy -595.65115723259021 neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49862968 1.05136147 -0.71072379 2.000 + 2 0.00457810 4.28713919 1.60205551 1.720 + 3 0.18834423 2.04470428 0.45477311 1.300 + 4 0.54376135 0.95863494 -2.27195830 1.300 + 5 -2.13313304 0.75906071 -0.18676823 1.300 + 6 0.57721643 -1.29548048 0.68585306 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 3, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 11, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 92 + molecular surface = 88.498 angstrom**2 + molecular volume = 55.009 angstrom**3 + G(cav/disp) = 1.302 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -127920,31 +90709,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24536456 2.29994733 0.02170593 2.000 - 2 -0.42501766 4.96094532 0.36727271 1.720 - 3 0.80625167 1.78854727 1.67734856 1.300 - 4 0.77216464 1.75176693 -1.68214330 1.300 - 5 -2.06955011 1.35315958 -0.01496528 1.300 - 6 0.58790460 -3.41167175 0.29709434 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 171 ) 171 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 137 ) 137 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.799 angstrom**2 - molecular volume = 55.417 angstrom**3 - G(cav/disp) = 1.309 kcal/mol ...... end of -cosmo- initialization ...... @@ -127980,7 +90744,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 280.4s + Forming initial guess at 289.8s Loading old vectors from job with title : @@ -127988,7 +90752,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 280.4s + Starting SCF solution at 289.8s @@ -128001,283 +90765,283 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.683D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7575364230 2.70D-06 8.74D-07 275.1 - 2 -595.7575365147 1.37D-06 4.76D-07 275.2 - 3 -595.7575365926 1.01D-06 2.80D-07 275.3 - 4 -595.7575365078 3.74D-07 1.10D-07 275.4 + 1 -595.3958257129 2.32D-07 1.24D-07 289.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7575365078 - (electrostatic) solvation energy = 595.7575365078 (******** kcal/mol) + sol phase energy = -595.3958257129 + (electrostatic) solvation energy = 595.3958257129 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.757536507826 - One-electron energy = -1003.227052813033 - Two-electron energy = 319.044869389746 - Nuclear repulsion energy = 81.883556171683 - COSMO energy = 6.541090743778 + Total SCF energy = -595.395825712860 + One-electron energy = -1056.639519355428 + Two-electron energy = 346.122541812684 + Nuclear repulsion energy = 108.112742964427 + COSMO energy = 7.008408865457 - Time for solution = 0.3s + Time for solution = 0.0s Final eigenvalues ----------------- 1 - 1 -103.9722 - 2 -26.1088 - 3 -11.2222 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5371 - 9 -0.9469 - 10 -0.9233 - 11 -0.6628 - 12 -0.6532 - 13 -0.6212 - 14 -0.5025 - 15 -0.5017 - 16 -0.3625 - 17 -0.3624 - 18 -0.3589 - 19 0.3031 - 20 0.3420 - 21 0.3646 - 22 0.3878 - 23 0.7440 - 24 0.8688 - 25 0.8728 - 26 0.8828 - 27 0.9593 - 28 0.9627 + 1 -104.0508 + 2 -25.8171 + 3 -11.0790 + 4 -10.4575 + 5 -7.9223 + 6 -7.9161 + 7 -7.9159 + 8 -1.2783 + 9 -1.2152 + 10 -0.8672 + 11 -0.6892 + 12 -0.6487 + 13 -0.5112 + 14 -0.4169 + 15 -0.4084 + 16 -0.3608 + 17 -0.3583 + 18 -0.2843 + 19 0.3136 + 20 0.3464 + 21 0.3897 + 22 0.5281 + 23 0.7720 + 24 0.8181 + 25 0.8340 + 26 0.8446 + 27 0.9273 + 28 1.0668 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.468547D-01 - MO Center= 2.0D-01, -1.0D+00, 1.3D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-1.278349D+00 + MO Center= 4.0D-03, 1.9D+00, 6.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.483452 6 Cl s 30 0.479034 6 Cl s - 26 -0.400881 6 Cl s 6 0.275037 1 C s + 15 0.730918 2 F s 10 -0.226370 2 F s + 11 0.206493 2 F s 6 0.165435 1 C s - Vector 10 Occ=2.000000D+00 E=-9.232612D-01 - MO Center= -1.6D-02, 5.2D-01, 6.7D-02, r^2= 3.1D+00 + Vector 9 Occ=2.000000D+00 E=-1.215229D+00 + MO Center= 4.6D-02, 2.3D-01, 1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.500842 1 C s 34 -0.293543 6 Cl s - 30 -0.278239 6 Cl s 15 -0.246863 2 F s - 26 0.235814 6 Cl s 2 0.183963 1 C s - 1 -0.173530 1 C s + 6 0.439395 1 C s 30 0.414019 6 Cl s + 15 -0.329199 2 F s 26 -0.328867 6 Cl s + 34 0.226919 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.627590D-01 - MO Center= -1.7D-01, 1.9D+00, 1.2D-01, r^2= 1.3D+00 + Vector 10 Occ=2.000000D+00 E=-8.672335D-01 + MO Center= 1.4D-02, 1.1D-03, 7.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.332011 2 F pz 14 0.308750 2 F pz - 5 0.224050 1 C pz 16 0.222214 2 F px - 9 0.208386 1 C pz 12 0.205893 2 F px + 6 0.559296 1 C s 34 -0.512421 6 Cl s + 30 -0.390011 6 Cl s 26 0.313993 6 Cl s + 1 -0.161222 1 C s 2 0.151828 1 C s - Vector 12 Occ=2.000000D+00 E=-6.532196D-01 - MO Center= -2.1D-01, 2.0D+00, 6.0D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.892276D-01 + MO Center= -2.0D-01, 3.6D-01, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.366537 2 F px 12 0.340069 2 F px - 18 -0.224030 2 F pz 7 0.220480 1 C px - 3 0.212276 1 C px 14 -0.207792 2 F pz + 3 0.308290 1 C px 7 0.254413 1 C px + 23 -0.209824 5 H s 21 0.203970 4 H s + 5 -0.199125 1 C pz 31 0.175119 6 Cl px + 9 -0.168304 1 C pz - Vector 13 Occ=2.000000D+00 E=-6.212352D-01 - MO Center= -1.7D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.486898D-01 + MO Center= -1.0D-01, 5.4D-01, -9.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.462072 2 F py 13 0.389588 2 F py - 4 -0.266379 1 C py 18 0.174103 2 F pz - 14 0.152537 2 F pz + 5 0.247407 1 C pz 19 0.213323 3 H s + 4 0.205792 1 C py 9 0.198644 1 C pz + 33 0.185949 6 Cl pz 8 0.163920 1 C py + 15 -0.154830 2 F s - Vector 14 Occ=2.000000D+00 E=-5.025057D-01 - MO Center= -3.0D-01, 1.6D+00, 2.7D-02, r^2= 1.7D+00 + Vector 13 Occ=2.000000D+00 E=-5.111887D-01 + MO Center= 6.7D-02, -6.7D-02, 9.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.424312 2 F px 12 0.355329 2 F px - 3 -0.304634 1 C px 24 0.248138 5 H s - 23 0.225551 5 H s 7 -0.163753 1 C px - 22 -0.161086 4 H s + 32 0.412858 6 Cl py 34 -0.260008 6 Cl s + 36 0.234152 6 Cl py 4 -0.231266 1 C py + 33 -0.211782 6 Cl pz 8 -0.191930 1 C py + 28 -0.191056 6 Cl py 9 0.154372 1 C pz + 31 -0.154498 6 Cl px - Vector 15 Occ=2.000000D+00 E=-5.017297D-01 - MO Center= 8.0D-03, 1.7D+00, 1.5D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.168500D-01 + MO Center= 2.1D-01, 3.7D-02, 3.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.419199 2 F pz 14 0.351699 2 F pz - 5 -0.303013 1 C pz 19 -0.216872 3 H s - 20 -0.207347 3 H s 22 0.191589 4 H s - 21 0.173057 4 H s 9 -0.172080 1 C pz + 33 0.433231 6 Cl pz 37 0.401270 6 Cl pz + 36 0.253252 6 Cl py 32 0.251242 6 Cl py + 17 0.208226 2 F py 29 -0.199208 6 Cl pz + 13 0.175496 2 F py 18 0.173961 2 F pz - Vector 16 Occ=2.000000D+00 E=-3.625263D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.083887D-01 + MO Center= 2.1D-01, -4.7D-01, 2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580183 6 Cl pz 33 0.548996 6 Cl pz - 29 -0.262806 6 Cl pz + 31 0.512958 6 Cl px 35 0.495454 6 Cl px + 27 -0.235944 6 Cl px 33 -0.234017 6 Cl pz + 37 -0.229090 6 Cl pz 3 -0.151877 1 C px - Vector 17 Occ=2.000000D+00 E=-3.623521D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.607777D-01 + MO Center= 2.6D-03, 2.2D+00, 8.3D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.581180 6 Cl px 31 0.550302 6 Cl px - 27 -0.263391 6 Cl px + 18 0.430661 2 F pz 16 -0.357910 2 F px + 14 0.339898 2 F pz 17 -0.307113 2 F py + 12 -0.283149 2 F px 13 -0.243295 2 F py - Vector 18 Occ=2.000000D+00 E=-3.589189D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.582675D-01 + MO Center= 6.7D-03, 2.2D+00, 8.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575273 6 Cl py 32 0.552462 6 Cl py - 28 -0.263575 6 Cl py + 16 0.516189 2 F px 12 0.411540 2 F px + 20 0.326018 3 H s 18 0.293591 2 F pz + 14 0.227080 2 F pz 6 -0.214456 1 C s + 17 -0.190238 2 F py 13 -0.163509 2 F py - Vector 19 Occ=0.000000D+00 E= 3.030626D-01 - MO Center= -3.9D-02, 9.8D-01, 1.0D-01, r^2= 2.9D+00 + Vector 18 Occ=2.000000D+00 E=-2.842928D-01 + MO Center= 7.9D-03, 1.4D+00, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.842985 1 C s 20 -1.173984 3 H s - 22 -0.945201 4 H s 24 -0.938528 5 H s - 8 -0.892958 1 C py 15 0.271366 2 F s - 4 -0.210395 1 C py 7 0.179434 1 C px + 17 0.430902 2 F py 6 0.368435 1 C s + 13 0.338675 2 F py 18 0.312630 2 F pz + 36 -0.255258 6 Cl py 14 0.245236 2 F pz + 9 0.226817 1 C pz 4 0.223159 1 C py + 32 -0.220156 6 Cl py 8 0.208669 1 C py - Vector 20 Occ=0.000000D+00 E= 3.420399D-01 - MO Center= -2.1D-01, 1.0D+00, -2.7D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 3.136373D-01 + MO Center= -9.3D-02, -2.6D-02, -1.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.066534 1 C s 22 -1.017345 4 H s - 24 -0.909534 5 H s 9 -0.830558 1 C pz - 20 0.782689 3 H s 7 -0.477462 1 C px - 15 -0.399325 2 F s 8 0.339428 1 C py - 17 0.336903 2 F py 5 -0.184514 1 C pz + 6 2.790635 1 C s 34 -1.284851 6 Cl s + 24 -0.983320 5 H s 36 -0.981359 6 Cl py + 8 -0.964075 1 C py 22 -0.865269 4 H s + 37 0.675348 6 Cl pz 35 0.478834 6 Cl px + 9 0.253758 1 C pz 4 -0.211741 1 C py - Vector 21 Occ=0.000000D+00 E= 3.646069D-01 - MO Center= -3.7D-01, 8.4D-01, -3.7D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 3.463531D-01 + MO Center= -7.9D-02, 3.6D-01, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.505640 5 H s 22 1.412062 4 H s - 7 -1.191725 1 C px 9 0.639805 1 C pz - 3 -0.285559 1 C px 8 -0.161239 1 C py - 16 0.158505 2 F px 5 0.154628 1 C pz + 22 1.379603 4 H s 9 1.021152 1 C pz + 24 0.775517 5 H s 34 -0.776038 6 Cl s + 36 -0.742852 6 Cl py 6 -0.668698 1 C s + 8 -0.631343 1 C py 7 0.396237 1 C px + 37 0.351285 6 Cl pz 35 0.334744 6 Cl px - Vector 22 Occ=0.000000D+00 E= 3.877735D-01 - MO Center= 2.2D-01, 1.1D+00, 5.7D-01, r^2= 2.2D+00 + Vector 21 Occ=0.000000D+00 E= 3.897479D-01 + MO Center= -6.9D-01, 3.3D-01, -5.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.535310 3 H s 9 -0.945088 1 C pz - 6 -0.866694 1 C s 8 -0.634789 1 C py - 15 0.535997 2 F s 7 -0.447036 1 C px - 22 -0.417503 4 H s 17 -0.414603 2 F py - 24 -0.381932 5 H s 5 -0.206016 1 C pz + 24 2.411604 5 H s 22 -1.821516 4 H s + 7 1.696681 1 C px 9 -1.140530 1 C pz + 6 -0.498645 1 C s 20 0.231732 3 H s + 3 0.214018 1 C px 37 0.186326 6 Cl pz - Vector 23 Occ=0.000000D+00 E= 7.440076D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 + Vector 22 Occ=0.000000D+00 E= 5.280673D-01 + MO Center= 1.3D-01, 6.7D-01, 1.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.745116 6 Cl s 34 -1.609423 6 Cl s - 26 -0.416600 6 Cl s 6 -0.397272 1 C s - 4 -0.258732 1 C py 32 -0.197601 6 Cl py - 20 0.187259 3 H s 36 0.177748 6 Cl py - 8 0.150323 1 C py + 20 3.134109 3 H s 6 -1.933280 1 C s + 9 -1.221094 1 C pz 8 -1.087877 1 C py + 7 -0.890516 1 C px 30 -0.585789 6 Cl s + 34 0.561888 6 Cl s 15 -0.555382 2 F s + 24 -0.526583 5 H s 17 0.313587 2 F py - Vector 24 Occ=0.000000D+00 E= 8.688258D-01 - MO Center= 2.6D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 7.719950D-01 + MO Center= 3.9D-01, -9.4D-01, 4.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.835665 6 Cl pz 31 0.809833 6 Cl px - 37 0.772429 6 Cl pz 35 -0.748968 6 Cl px - 9 0.361025 1 C pz 7 -0.345885 1 C px - 21 0.247919 4 H s 29 0.242873 6 Cl pz - 27 -0.235334 6 Cl px 23 -0.160936 5 H s + 34 1.042095 6 Cl s 30 -0.939457 6 Cl s + 32 0.856837 6 Cl py 36 -0.746366 6 Cl py + 8 0.458311 1 C py 6 0.372663 1 C s + 33 -0.357055 6 Cl pz 31 -0.323593 6 Cl px + 20 -0.313605 3 H s 37 0.286699 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.727903D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.181180D-01 + MO Center= 1.5D-01, -7.3D-01, 7.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.856616 6 Cl px 33 0.805435 6 Cl pz - 35 -0.793509 6 Cl px 37 -0.747052 6 Cl pz - 9 -0.346120 1 C pz 7 -0.337345 1 C px - 27 -0.248798 6 Cl px 29 -0.233871 6 Cl pz - 23 -0.199502 5 H s 19 0.178514 3 H s + 37 1.072446 6 Cl pz 33 -0.926916 6 Cl pz + 34 -0.900088 6 Cl s 35 0.634802 6 Cl px + 30 0.628605 6 Cl s 31 -0.534783 6 Cl px + 32 -0.389631 6 Cl py 20 0.315281 3 H s + 24 0.315290 5 H s 22 0.259734 4 H s - Vector 26 Occ=0.000000D+00 E= 8.827822D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.339657D-01 + MO Center= 3.5D-01, -6.9D-01, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.027226 6 Cl py 36 -0.924531 6 Cl py - 4 -0.505281 1 C py 8 0.380622 1 C py - 6 -0.340455 1 C s 28 -0.300062 6 Cl py - 33 0.228522 6 Cl pz 20 0.215717 3 H s - 37 -0.216526 6 Cl pz 19 0.167364 3 H s + 35 -1.104052 6 Cl px 31 1.026912 6 Cl px + 37 0.706177 6 Cl pz 33 -0.629086 6 Cl pz + 24 -0.344376 5 H s 22 0.319763 4 H s + 27 -0.290556 6 Cl px 29 0.176595 6 Cl pz + 9 -0.171417 1 C pz 36 -0.153512 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.593246D-01 - MO Center= -1.6D-01, 1.0D+00, -1.1D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.445642D-01 + MO Center= -3.6D-01, 1.9D-01, -3.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.193196 1 C pz 7 0.800891 1 C px - 5 -0.635171 1 C pz 19 -0.513370 3 H s - 3 -0.436402 1 C px 23 0.306484 5 H s - 37 -0.306027 6 Cl pz 33 0.304323 6 Cl pz - 21 0.237544 4 H s 31 0.194586 6 Cl px + 34 1.641552 6 Cl s 30 -1.195052 6 Cl s + 20 -0.779537 3 H s 8 0.720765 1 C py + 36 0.662136 6 Cl py 7 0.619287 1 C px + 9 0.536188 1 C pz 24 -0.478794 5 H s + 22 -0.468960 4 H s 23 0.414826 5 H s - Vector 28 Occ=0.000000D+00 E= 9.627431D-01 - MO Center= -5.7D-02, 9.6D-01, 1.3D-01, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.272527D-01 + MO Center= 3.3D-01, 5.4D-01, 2.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.100534 1 C px 9 -0.758904 1 C pz - 3 -0.612717 1 C px 21 -0.482409 4 H s - 23 0.442171 5 H s 5 0.421732 1 C pz - 35 -0.335902 6 Cl px 31 0.332809 6 Cl px - 37 0.235792 6 Cl pz 33 -0.234100 6 Cl pz + 20 1.912115 3 H s 34 -1.472316 6 Cl s + 36 -1.152993 6 Cl py 30 0.960891 6 Cl s + 7 0.745770 1 C px 32 0.496213 6 Cl py + 6 -0.493509 1 C s 15 -0.469345 2 F s + 4 -0.403719 1 C py 19 -0.399855 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.066846D+00 + MO Center= -9.6D-02, 6.3D-01, -9.5D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.567412 1 C pz 7 1.464011 1 C px + 34 1.015641 6 Cl s 20 -0.954424 3 H s + 22 -0.880467 4 H s 24 0.837047 5 H s + 8 0.708265 1 C py 36 0.706744 6 Cl py + 5 0.664104 1 C pz 21 -0.541763 4 H s center of mass -------------- - x = 0.13109502 y = 0.10840470 z = 0.25521109 + x = 0.18663414 y = 0.76177633 z = 0.63590670 moments of inertia (a.u.) ------------------ - 952.266429012440 117.954420412486 -0.855147544307 - 117.954420412486 27.476376300200 2.104889499525 - -0.855147544307 2.104889499525 966.045213321939 + 435.637751100602 42.593777860968 -9.290485471426 + 42.593777860968 65.970487143876 -55.627455859576 + -9.290485471426 -55.627455859576 403.969972818538 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 7.04 1.99 0.39 1.90 1.22 1.54 + 2 F 9 9.81 1.98 0.42 2.49 1.56 3.36 + 3 H 1 0.56 0.52 0.04 + 4 H 1 0.76 0.51 0.25 + 5 H 1 0.75 0.55 0.20 + 6 Cl 17 17.09 2.00 1.96 5.91 1.11 3.12 0.86 2.14 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -128286,19 +91050,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.497653 0.000000 4.205898 - 1 0 1 0 2.246562 0.000000 5.343246 - 1 0 0 1 -0.426542 0.000000 8.466534 + 1 1 0 0 -0.304951 0.000000 5.461077 + 1 0 1 0 -2.721887 0.000000 26.631653 + 1 0 0 1 -1.627272 0.000000 19.809705 - 2 2 0 0 -20.576454 0.000000 13.392041 - 2 1 1 0 2.743040 0.000000 -56.465656 - 2 1 0 1 -0.069348 0.000000 1.616886 - 2 0 2 0 -40.161735 0.000000 459.207553 - 2 0 1 1 0.376250 0.000000 -0.500245 - 2 0 0 2 -20.258993 0.000000 8.360664 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.156100 0.000000 12.037424 + 2 1 1 0 0.570657 0.000000 -16.393733 + 2 1 0 1 -0.911775 0.000000 8.171046 + 2 0 2 0 -35.951257 0.000000 206.254782 + 2 0 1 1 -5.032712 0.000000 40.836221 + 2 0 0 2 -21.785686 0.000000 39.530207 NWChem Gradients Module ----------------------- @@ -128315,2706 +91076,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.245365 2.299947 0.021706 -0.007617 0.005478 -0.011713 - 2 F -0.425018 4.960945 0.367273 0.011219 -0.003172 0.018146 - 3 H 0.806252 1.788547 1.677349 -0.001814 0.015533 0.002846 - 4 H 0.772165 1.751767 -1.682143 0.002155 -0.012507 -0.006515 - 5 H -2.069550 1.353160 -0.014965 -0.003293 -0.012464 -0.003137 - 6 Cl 0.587905 -3.411672 0.297094 -0.000650 0.007132 0.000373 + 1 C -0.498630 1.051361 -0.710724 0.001889 0.035904 0.203850 + 2 F 0.004578 4.287139 1.602056 -0.006892 -0.088980 -0.064109 + 3 H 0.188344 2.044704 0.454773 -0.067751 -0.196391 -0.099651 + 4 H 0.543761 0.958635 -2.271958 0.005908 -0.030521 0.094020 + 5 H -2.133133 0.759061 -0.186768 0.196473 -0.023765 0.013391 + 6 Cl 0.577216 -1.295480 0.685853 -0.129627 0.303753 -0.147500 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75753650782553 + neb: final energy -595.39582571286030 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.23941214 2.22038434 0.02037044 2.000 - 2 -0.13884765 4.99190830 0.88240180 1.720 - 3 0.80644629 1.78861100 1.67743897 1.300 - 4 0.75511394 1.75025767 -1.74597498 1.300 - 5 -2.11770816 1.34561969 -0.05213800 1.300 - 6 0.62146871 -3.15914301 0.35865641 2.050 + 1 -0.62630379 0.99718522 -1.21868261 2.000 + 2 0.43194455 4.71796047 2.66324591 1.720 + 3 -0.15340525 2.57253145 -0.06441118 1.300 + 4 0.80684687 0.96585519 -2.47218069 1.300 + 5 -2.22453462 0.72877646 -0.10283659 1.300 + 6 0.74580990 -1.80131324 1.17826198 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 18, 171 ) 171 - 2 ( 24, 371 ) 371 - 3 ( 10, 121 ) 121 - 4 ( 10, 149 ) 149 - 5 ( 14, 140 ) 140 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.926 angstrom**2 - molecular volume = 55.454 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 281.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 281.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7314001566 1.21D-05 3.59D-06 276.0 - 2 -595.7314002061 1.32D-06 4.37D-07 276.0 - 3 -595.7314001970 1.19D-06 4.03D-07 276.2 - 4 -595.7314002568 6.37D-07 2.82D-07 276.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7314002568 - (electrostatic) solvation energy = 595.7314002568 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.731400256798 - One-electron energy = -1004.088522164921 - Two-electron energy = 319.631464382431 - Nuclear repulsion energy = 82.141373955984 - COSMO energy = 6.584283569708 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9723 - 2 -26.0846 - 3 -11.2285 - 4 -10.3613 - 5 -7.8242 - 6 -7.8241 - 7 -7.8241 - 8 -1.4910 - 9 -0.9508 - 10 -0.9180 - 11 -0.6477 - 12 -0.6223 - 13 -0.5762 - 14 -0.5080 - 15 -0.4965 - 16 -0.3631 - 17 -0.3628 - 18 -0.3571 - 19 0.2766 - 20 0.3078 - 21 0.3584 - 22 0.3829 - 23 0.7425 - 24 0.8662 - 25 0.8734 - 26 0.8990 - 27 0.9628 - 28 0.9690 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.490957D+00 - MO Center= -7.6D-02, 2.5D+00, 4.4D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.782698 2 F s 10 -0.246676 2 F s - 11 0.235273 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.507695D-01 - MO Center= 2.1D-01, -9.2D-01, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.474451 6 Cl s 34 0.476559 6 Cl s - 26 -0.396699 6 Cl s 6 0.286131 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.180086D-01 - MO Center= 1.0D-02, 4.5D-01, 9.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.511521 1 C s 34 -0.306072 6 Cl s - 30 -0.284952 6 Cl s 26 0.242650 6 Cl s - 15 -0.214949 2 F s 2 0.184828 1 C s - 1 -0.175015 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.477267D-01 - MO Center= -9.5D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.253521 1 C pz 17 -0.244418 2 F py - 18 0.221556 2 F pz 13 -0.217028 2 F py - 9 0.206973 1 C pz 14 0.206006 2 F pz - 16 0.171727 2 F px 19 0.160631 3 H s - 12 0.158113 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.223192D-01 - MO Center= -1.3D-01, 1.9D+00, 1.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.342270 2 F px 12 0.313737 2 F px - 7 0.239421 1 C px 3 0.231236 1 C px - 18 -0.206092 2 F pz 14 -0.188924 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.762283D-01 - MO Center= -6.9D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.353784 2 F pz 17 0.340474 2 F py - 14 0.304673 2 F pz 13 0.283163 2 F py - 4 -0.226272 1 C py 8 -0.168300 1 C py - 16 0.156334 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.079869D-01 - MO Center= -1.7D-01, 1.8D+00, 8.7D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.395992 2 F px 12 0.335380 2 F px - 3 -0.249815 1 C px 18 -0.219309 2 F pz - 24 0.212548 5 H s 22 -0.209505 4 H s - 23 0.188321 5 H s 14 -0.185569 2 F pz - 21 -0.184544 4 H s - - Vector 15 Occ=2.000000D+00 E=-4.965388D-01 - MO Center= 9.9D-03, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.307100 2 F pz 17 0.292467 2 F py - 14 -0.261824 2 F pz 13 0.240892 2 F py - 5 0.239497 1 C pz 19 0.219325 3 H s - 16 -0.209895 2 F px 12 -0.177977 2 F px - 20 0.169945 3 H s 9 0.156824 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.631207D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.545776 6 Cl pz 33 0.516219 6 Cl pz - 29 -0.247142 6 Cl pz 35 0.189994 6 Cl px - 31 0.179795 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.628452D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.550031 6 Cl px 31 0.520513 6 Cl px - 27 -0.249151 6 Cl px 37 -0.186874 6 Cl pz - 33 -0.176754 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.570660D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572691 6 Cl py 32 0.546995 6 Cl py - 28 -0.261033 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.766487D-01 - MO Center= -6.8D-02, 1.4D+00, 1.6D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.884854 3 H s 8 0.829156 1 C py - 15 -0.440219 2 F s 17 0.388212 2 F py - 9 -0.370818 1 C pz 4 0.343251 1 C py - 7 -0.325570 1 C px 13 0.220335 2 F py - 6 -0.206678 1 C s 18 0.173349 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.077752D-01 - MO Center= -2.4D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.140319 1 C s 22 -1.270702 4 H s - 24 -1.219551 5 H s 20 -0.646386 3 H s - 8 -0.394650 1 C py 9 -0.318898 1 C pz - 1 -0.168186 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.584100D-01 - MO Center= -3.7D-01, 8.4D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.460727 5 H s 22 1.399493 4 H s - 7 -1.149690 1 C px 9 0.660842 1 C pz - 3 -0.280800 1 C px 5 0.162292 1 C pz - 8 -0.162166 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.829080D-01 - MO Center= 2.7D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.833670 3 H s 9 -1.199341 1 C pz - 7 -0.653943 1 C px 6 -0.633837 1 C s - 24 -0.617797 5 H s 22 -0.612967 4 H s - 8 -0.403089 1 C py 15 0.332912 2 F s - 17 -0.290557 2 F py 5 -0.244923 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.424976D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.741774 6 Cl s 34 -1.598494 6 Cl s - 26 -0.417581 6 Cl s 6 -0.329629 1 C s - 4 -0.248461 1 C py 32 -0.219560 6 Cl py - 36 0.209525 6 Cl py 8 0.179191 1 C py - 20 0.170744 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.661857D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.899302 6 Cl px 35 -0.827302 6 Cl px - 33 -0.720488 6 Cl pz 37 0.662909 6 Cl pz - 7 -0.397250 1 C px 9 0.336171 1 C pz - 27 -0.261668 6 Cl px 21 0.248052 4 H s - 29 0.209636 6 Cl pz 23 -0.201600 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.734499D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.920086 6 Cl pz 37 -0.853318 6 Cl pz - 31 0.736153 6 Cl px 35 -0.681683 6 Cl px - 9 -0.469671 1 C pz 7 -0.348096 1 C px - 29 -0.267176 6 Cl pz 20 0.244421 3 H s - 27 -0.213825 6 Cl px 19 0.202359 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.990315D-01 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.083213 6 Cl py 36 -0.974258 6 Cl py - 4 -0.448850 1 C py 8 0.342429 1 C py - 28 -0.315895 6 Cl py 6 -0.262889 1 C s - 20 0.173696 3 H s 19 0.162920 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.628053D-01 - MO Center= -1.6D-01, 9.3D-01, -1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.210925 1 C pz 7 0.854995 1 C px - 5 -0.630252 1 C pz 3 -0.468359 1 C px - 19 -0.469318 3 H s 37 -0.328334 6 Cl pz - 23 0.323692 5 H s 33 0.320555 6 Cl pz - 21 0.229751 4 H s 35 -0.221764 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.690074D-01 - MO Center= -5.2D-02, 8.6D-01, 1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.030444 1 C px 9 -0.772599 1 C pz - 3 -0.593259 1 C px 21 -0.484731 4 H s - 5 0.438903 1 C pz 23 0.429439 5 H s - 35 -0.381861 6 Cl px 31 0.369800 6 Cl px - 37 0.276049 6 Cl pz 33 -0.268238 6 Cl pz - - - center of mass - -------------- - x = 0.22699743 y = 0.23095850 z = 0.42656243 - - moments of inertia (a.u.) - ------------------ - 898.690669109430 91.904967887812 1.126231885968 - 91.904967887812 29.408366177726 -37.683270788408 - 1.126231885968 -37.683270788408 902.791922577297 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.50 1.06 1.32 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.05 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.638404 0.000000 7.322718 - 1 0 1 0 1.833402 0.000000 9.428538 - 1 0 0 1 -0.718700 0.000000 14.040324 - - 2 2 0 0 -20.471601 0.000000 12.788455 - 2 1 1 0 2.255946 0.000000 -42.889366 - 2 1 0 1 -0.092955 0.000000 2.802025 - 2 0 2 0 -39.677038 0.000000 431.589338 - 2 0 1 1 -0.581214 0.000000 20.527626 - 2 0 0 2 -20.428341 0.000000 15.061920 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.239412 2.220384 0.020370 0.008212 -0.019227 -0.023830 - 2 F -0.138848 4.991908 0.882402 0.022303 0.022538 0.043453 - 3 H 0.806446 1.788611 1.677439 -0.024424 0.028868 0.001824 - 4 H 0.755114 1.750258 -1.745975 0.003120 -0.022721 -0.015669 - 5 H -2.117708 1.345620 -0.052138 -0.008214 -0.022788 -0.006839 - 6 Cl 0.621469 -3.159143 0.358656 -0.000997 0.013330 0.001062 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.73140025679766 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21300666 1.98528809 0.00072967 2.000 - 2 0.09792017 5.08794716 1.30758463 1.720 - 3 0.80345351 1.88928119 1.69942856 1.300 - 4 0.77159278 1.72334070 -1.78279936 1.300 - 5 -2.15487356 1.31601374 -0.05984844 1.300 - 6 0.60614466 -3.03389593 0.35033345 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 169 ) 169 - 2 ( 24, 387 ) 387 - 3 ( 8, 108 ) 108 - 4 ( 10, 151 ) 151 - 5 ( 14, 144 ) 144 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.476 angstrom**2 - molecular volume = 55.105 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 282.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 282.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.927D+04 #integrals = 1.746D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6829556118 5.81D-06 2.82D-06 276.9 - 2 -595.6829554662 4.00D-06 1.19D-06 277.0 - 3 -595.6829554886 1.34D-06 4.84D-07 277.0 - 4 -595.6829555167 8.67D-07 2.43D-07 277.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6829555167 - (electrostatic) solvation energy = 595.6829555167 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.682955516735 - One-electron energy = -1001.943966066568 - Two-electron energy = 318.786659980659 - Nuclear repulsion energy = 80.896975124427 - COSMO energy = 6.577375444746 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9783 - 2 -26.0182 - 3 -11.2450 - 4 -10.3674 - 5 -7.8303 - 6 -7.8300 - 7 -7.8300 - 8 -1.4097 - 9 -0.9629 - 10 -0.9207 - 11 -0.6355 - 12 -0.6021 - 13 -0.5005 - 14 -0.4957 - 15 -0.4673 - 16 -0.3678 - 17 -0.3674 - 18 -0.3565 - 19 0.1907 - 20 0.2992 - 21 0.3515 - 22 0.3677 - 23 0.7414 - 24 0.8563 - 25 0.8613 - 26 0.9183 - 27 0.9577 - 28 0.9592 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.409671D+00 - MO Center= 4.9D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.799119 2 F s 10 -0.250119 2 F s - 11 0.237654 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.628646D-01 - MO Center= 1.7D-01, -6.8D-01, 1.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.446882 6 Cl s 34 0.438765 6 Cl s - 26 -0.371366 6 Cl s 6 0.338145 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.206653D-01 - MO Center= 5.0D-02, 1.1D-01, 8.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.492834 1 C s 34 -0.357489 6 Cl s - 30 -0.328210 6 Cl s 26 0.280385 6 Cl s - 2 0.184184 1 C s 1 -0.169872 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.354941D-01 - MO Center= -1.8D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316431 1 C pz 9 0.235778 1 C pz - 19 0.223679 3 H s 17 -0.206863 2 F py - 13 -0.183640 2 F py 3 0.179817 1 C px - 20 0.153761 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.020550D-01 - MO Center= -1.9D-01, 1.1D+00, -1.0D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321752 1 C px 7 0.266837 1 C px - 21 0.210132 4 H s 23 -0.210120 5 H s - 5 -0.188796 1 C pz 9 -0.156883 1 C pz - 16 0.156511 2 F px 22 0.152189 4 H s - 24 -0.152815 5 H s - - Vector 13 Occ=2.000000D+00 E=-5.004652D-01 - MO Center= 3.9D-02, 2.4D+00, 6.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.500168 2 F pz 14 0.425395 2 F pz - 16 0.267819 2 F px 12 0.228096 2 F px - 8 -0.155075 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.956682D-01 - MO Center= 1.1D-02, 2.5D+00, 5.7D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.512197 2 F px 12 0.435732 2 F px - 18 -0.283271 2 F pz 14 -0.240872 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.672594D-01 - MO Center= 6.9D-02, 1.9D+00, 5.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482232 2 F py 13 0.400484 2 F py - 8 -0.181930 1 C py 5 0.154282 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.678013D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.514668 6 Cl pz 33 0.490161 6 Cl pz - 35 0.265406 6 Cl px 31 0.252582 6 Cl px - 29 -0.234306 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.674497D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.515037 6 Cl px 31 0.490899 6 Cl px - 37 -0.261568 6 Cl pz 33 -0.249341 6 Cl pz - 27 -0.234591 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.565284D-01 - MO Center= 3.0D-01, -1.2D+00, 2.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.561875 6 Cl py 32 0.527591 6 Cl py - 28 -0.252198 6 Cl py 17 -0.187883 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.907391D-01 - MO Center= -1.0D-01, 1.3D+00, 9.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.695552 1 C py 4 0.414099 1 C py - 17 0.355012 2 F py 15 -0.291820 2 F s - 13 0.226628 2 F py 20 0.218841 3 H s - 18 0.199481 2 F pz 7 -0.159870 1 C px - 6 0.157218 1 C s 36 0.154195 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 2.992402D-01 - MO Center= -2.3D-01, 8.0D-01, -2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.152442 1 C s 24 -1.203848 5 H s - 22 -1.195494 4 H s 20 -0.783670 3 H s - 8 -0.358754 1 C py 9 -0.216886 1 C pz - 1 -0.161475 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.514774D-01 - MO Center= -3.5D-01, 8.1D-01, -4.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.478607 4 H s 24 -1.469470 5 H s - 7 -1.180385 1 C px 9 0.697192 1 C pz - 3 -0.270570 1 C px 5 0.159905 1 C pz - 8 -0.159105 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.677323D-01 - MO Center= 3.0D-01, 9.6D-01, 6.9D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.037456 3 H s 9 -1.314838 1 C pz - 7 -0.746668 1 C px 22 -0.711809 4 H s - 24 -0.714432 5 H s 6 -0.479433 1 C s - 5 -0.238752 1 C pz 8 -0.214146 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.413826D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.749278 6 Cl s 34 -1.601715 6 Cl s - 26 -0.419757 6 Cl s 6 -0.269649 1 C s - 32 -0.257620 6 Cl py 36 0.249550 6 Cl py - 4 -0.201421 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.563281D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.846846 6 Cl px 35 -0.769571 6 Cl px - 33 -0.710733 6 Cl pz 37 0.646299 6 Cl pz - 7 -0.476738 1 C px 9 0.423712 1 C pz - 21 0.283819 4 H s 27 -0.247033 6 Cl px - 23 -0.226876 5 H s 3 0.207592 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.612644D-01 - MO Center= 2.2D-01, -1.1D+00, 9.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.867453 6 Cl pz 37 -0.793854 6 Cl pz - 31 0.706883 6 Cl px 35 -0.647097 6 Cl px - 9 -0.579653 1 C pz 7 -0.450620 1 C px - 20 0.271713 3 H s 19 0.258334 3 H s - 29 -0.252635 6 Cl pz 27 -0.205864 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 9.182548D-01 - MO Center= 2.5D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.138288 6 Cl py 36 -1.063295 6 Cl py - 28 -0.328901 6 Cl py 4 -0.264099 1 C py - 6 -0.214171 1 C s 21 0.202464 4 H s - 19 0.200322 3 H s 23 0.200092 5 H s - 30 0.188216 6 Cl s 31 -0.187432 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.576613D-01 - MO Center= 5.9D-02, 6.2D-01, -5.0D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.320681 1 C px 3 -0.729966 1 C px - 35 -0.549029 6 Cl px 31 0.526855 6 Cl px - 23 0.510099 5 H s 9 0.318285 1 C pz - 19 -0.264333 3 H s 24 0.167647 5 H s - 36 -0.156317 6 Cl py - - Vector 28 Occ=0.000000D+00 E= 9.592140D-01 - MO Center= -1.9D-01, 5.8D-01, 3.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.377830 1 C pz 5 -0.725568 1 C pz - 37 -0.552716 6 Cl pz 33 0.528936 6 Cl pz - 21 0.492734 4 H s 19 -0.307632 3 H s - 4 0.183816 1 C py 22 0.178058 4 H s - 20 -0.172055 3 H s 7 -0.151482 1 C px - - - center of mass - -------------- - x = 0.28867741 y = 0.28064153 z = 0.53568346 - - moments of inertia (a.u.) - ------------------ - 886.980827782368 65.493679613275 0.692593049717 - 65.493679613275 36.850728749377 -78.933032682974 - 0.692593049717 -78.933032682974 877.641455598957 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.27 - 5 H 1 0.75 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.735529 0.000000 9.327873 - 1 0 1 0 1.151346 0.000000 11.055658 - 1 0 0 1 -1.037660 0.000000 17.585089 - - 2 2 0 0 -20.143108 0.000000 12.488892 - 2 1 1 0 1.619964 0.000000 -29.304197 - 2 1 0 1 -0.204129 0.000000 4.880197 - 2 0 2 0 -41.849786 0.000000 421.381165 - 2 0 1 1 -2.273998 0.000000 41.875673 - 2 0 0 2 -20.660761 0.000000 23.544484 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.213007 1.985288 0.000730 -0.010080 -0.048251 -0.029893 - 2 F 0.097920 5.087947 1.307585 0.023373 0.030695 0.048069 - 3 H 0.803454 1.889281 1.699429 -0.005686 0.040511 -0.000271 - 4 H 0.771593 1.723341 -1.782799 0.001577 -0.018310 -0.012275 - 5 H -2.154874 1.316014 -0.059848 -0.008188 -0.019357 -0.007343 - 6 Cl 0.606145 -3.033896 0.350333 -0.000996 0.014712 0.001713 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.68295551673521 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18445509 1.70909128 -0.01908263 2.000 - 2 0.31157744 5.17788450 1.69470967 1.720 - 3 0.78366332 2.04288230 1.69956492 1.300 - 4 0.78311128 1.70954801 -1.80045145 1.300 - 5 -2.17226557 1.30126288 -0.06004226 1.300 - 6 0.58754490 -2.90857194 0.33940338 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 155 ) 155 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 158 ) 158 - 5 ( 14, 144 ) 144 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.102 angstrom**2 - molecular volume = 54.761 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 283.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 283.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.758D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6455928924 8.09D-06 5.57D-06 277.7 - 2 -595.6455929959 1.42D-06 4.44D-07 277.8 - 3 -595.6455930329 4.04D-07 1.62D-07 277.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6455930329 - (electrostatic) solvation energy = 595.6455930329 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645593032929 - One-electron energy = -1001.252204120292 - Two-electron energy = 318.620260452783 - Nuclear repulsion energy = 80.486888873103 - COSMO energy = 6.499461761478 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9990 - 2 -25.9211 - 3 -11.2554 - 4 -10.3882 - 5 -7.8513 - 6 -7.8504 - 7 -7.8504 - 8 -1.3286 - 9 -0.9865 - 10 -0.9245 - 11 -0.6326 - 12 -0.6161 - 13 -0.4325 - 14 -0.4309 - 15 -0.4222 - 16 -0.3824 - 17 -0.3821 - 18 -0.3515 - 19 0.1384 - 20 0.2950 - 21 0.3482 - 22 0.3798 - 23 0.7400 - 24 0.8382 - 25 0.8397 - 26 0.9232 - 27 0.9523 - 28 0.9618 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.328610D+00 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812622 2 F s 10 -0.251427 2 F s - 11 0.233996 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.864918D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.458219 6 Cl s 34 0.432270 6 Cl s - 26 -0.376608 6 Cl s 6 0.336138 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.245202D-01 - MO Center= 3.2D-02, 1.0D-01, 4.3D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.505844 1 C s 34 -0.357610 6 Cl s - 30 -0.321000 6 Cl s 26 0.274905 6 Cl s - 2 0.195170 1 C s 1 -0.175387 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.325960D-01 - MO Center= 2.2D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344738 1 C pz 9 0.261521 1 C pz - 19 0.246005 3 H s 3 0.191945 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.161290D-01 - MO Center= -2.1D-01, 8.6D-01, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.349339 1 C px 7 0.259789 1 C px - 23 -0.230801 5 H s 21 0.228968 4 H s - 5 -0.202110 1 C pz 24 -0.165386 5 H s - 22 0.163437 4 H s 9 -0.150364 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.324941D-01 - MO Center= 1.7D-01, 1.3D+00, 5.8D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.374754 2 F pz 14 0.310308 2 F pz - 32 0.283172 6 Cl py 36 0.250971 6 Cl py - 16 0.228042 2 F px 8 -0.224080 1 C py - 12 0.188816 2 F px 17 0.159105 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.308881D-01 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.526959 2 F px 12 0.434244 2 F px - 18 -0.333638 2 F pz 14 -0.275011 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.222379D-01 - MO Center= 1.7D-01, 1.9D+00, 7.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.404582 2 F py 13 0.334377 2 F py - 18 -0.295474 2 F pz 14 -0.244410 2 F pz - 16 -0.237300 2 F px 36 0.201208 6 Cl py - 32 0.200096 6 Cl py 12 -0.196237 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.823522D-01 - MO Center= 3.1D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.534339 6 Cl pz 33 0.522448 6 Cl pz - 29 -0.248282 6 Cl pz 35 0.199044 6 Cl px - 31 0.194027 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.820626D-01 - MO Center= 3.1D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.534685 6 Cl px 31 0.523523 6 Cl px - 27 -0.248696 6 Cl px 37 -0.197549 6 Cl pz - 33 -0.193583 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.515233D-01 - MO Center= 2.5D-01, 3.3D-01, 4.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.458116 6 Cl py 32 0.412435 6 Cl py - 17 -0.382769 2 F py 13 -0.305271 2 F py - 28 -0.197581 6 Cl py 18 -0.167520 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.383508D-01 - MO Center= -5.4D-02, 9.4D-01, 7.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.713367 1 C py 4 0.440731 1 C py - 36 0.278597 6 Cl py 17 0.236733 2 F py - 32 0.181950 6 Cl py 18 0.169366 2 F pz - 15 -0.162201 2 F s 13 0.158072 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.949827D-01 - MO Center= -2.9D-01, 8.0D-01, -3.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.132496 1 C s 24 -1.265523 5 H s - 22 -1.248300 4 H s 20 -0.587612 3 H s - 9 -0.332286 1 C pz 7 -0.189467 1 C px - 1 -0.160255 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.481876D-01 - MO Center= -3.5D-01, 8.0D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.543056 4 H s 24 -1.515630 5 H s - 7 -1.222638 1 C px 9 0.734818 1 C pz - 3 -0.263029 1 C px 8 -0.166401 1 C py - 5 0.157602 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.798072D-01 - MO Center= 3.6D-01, 1.0D+00, 8.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.129682 3 H s 9 -1.291270 1 C pz - 7 -0.736811 1 C px 24 -0.643457 5 H s - 22 -0.625603 4 H s 6 -0.596306 1 C s - 8 -0.245205 1 C py 5 -0.221427 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.400402D-01 - MO Center= 3.5D-01, -1.8D+00, 2.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743424 6 Cl s 34 -1.612111 6 Cl s - 26 -0.414235 6 Cl s 32 -0.335045 6 Cl py - 36 0.301466 6 Cl py 6 -0.211241 1 C s - 4 -0.158095 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.381598D-01 - MO Center= 1.6D-01, -9.8D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.079116 6 Cl pz 37 -0.966375 6 Cl pz - 9 -0.709855 1 C pz 29 -0.315386 6 Cl pz - 5 0.312654 1 C pz 21 -0.285011 4 H s - 19 0.227928 3 H s 22 -0.184092 4 H s - 20 0.156764 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.397336D-01 - MO Center= 2.7D-01, -9.6D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.063195 6 Cl px 35 -0.953594 6 Cl px - 7 -0.680173 1 C px 27 -0.310606 6 Cl px - 3 0.306255 1 C px 23 -0.302018 5 H s - 24 -0.196042 5 H s 32 0.194379 6 Cl py - 36 -0.175371 6 Cl py 19 0.170987 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.232277D-01 - MO Center= 1.7D-01, -9.2D-01, 7.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.173606 6 Cl py 32 1.120651 6 Cl py - 34 -0.478166 6 Cl s 30 0.435469 6 Cl s - 8 -0.319489 1 C py 21 0.316766 4 H s - 28 -0.317522 6 Cl py 23 0.305120 5 H s - 9 0.290079 1 C pz 7 0.186972 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.522622D-01 - MO Center= 9.4D-02, 3.7D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.227751 1 C px 3 -0.640226 1 C px - 35 -0.610323 6 Cl px 9 -0.554578 1 C pz - 31 0.555052 6 Cl px 23 0.440338 5 H s - 21 -0.388368 4 H s 5 0.287792 1 C pz - 37 0.286571 6 Cl pz 33 -0.261257 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.618386D-01 - MO Center= -1.0D-01, 2.5D-01, -8.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.277361 1 C pz 5 -0.661590 1 C pz - 37 -0.595087 6 Cl pz 7 0.587433 1 C px - 33 0.540583 6 Cl pz 19 -0.417875 3 H s - 3 -0.334911 1 C px 35 -0.289289 6 Cl px - 31 0.269752 6 Cl px 21 0.253109 4 H s - - - center of mass - -------------- - x = 0.34267726 y = 0.32271640 z = 0.63304362 - - moments of inertia (a.u.) - ------------------ - 879.041213879866 40.407132002275 -2.133966510299 - 40.407132002275 49.346344625738 -118.023313748752 - -2.133966510299 -118.023313748752 854.125780949912 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.67 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.844317 0.000000 11.080239 - 1 0 1 0 -0.029623 0.000000 12.463478 - 1 0 0 1 -1.491127 0.000000 20.746820 - - 2 2 0 0 -19.841018 0.000000 12.892549 - 2 1 1 0 0.476014 0.000000 -16.310268 - 2 1 0 1 -0.512580 0.000000 8.215830 - 2 0 2 0 -44.914408 0.000000 411.425999 - 2 0 1 1 -5.035881 0.000000 62.313291 - 2 0 0 2 -21.471997 0.000000 33.942613 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.184455 1.709091 -0.019083 -0.010483 -0.014502 -0.022962 - 2 F 0.311577 5.177884 1.694710 0.012887 0.010843 0.024666 - 3 H 0.783663 2.042882 1.699565 -0.000542 0.020067 0.003599 - 4 H 0.783111 1.709548 -1.800451 0.000291 -0.010548 -0.004641 - 5 H -2.172266 1.301263 -0.060042 -0.002768 -0.011561 -0.003594 - 6 Cl 0.587545 -2.908572 0.339403 0.000614 0.005701 0.002931 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.64559303292879 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15405874 1.47730420 -0.02489571 2.000 - 2 0.56850976 5.18327639 2.13433316 1.720 - 3 0.75522711 2.18907115 1.68420833 1.300 - 4 0.78360127 1.70643404 -1.80213184 1.300 - 5 -2.17279834 1.30114475 -0.06015826 1.300 - 6 0.56962501 -2.74721765 0.32540034 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 161 ) 161 - 2 ( 26, 437 ) 437 - 3 ( 6, 62 ) 62 - 4 ( 11, 161 ) 161 - 5 ( 16, 152 ) 152 - 6 ( 28, 476 ) 476 - number of -cosmo- surface points = 107 - molecular surface = 89.751 angstrom**2 - molecular volume = 55.216 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 283.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 283.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.746D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6384688448 4.35D-06 2.35D-06 278.5 - 2 -595.6384689757 1.86D-06 6.47D-07 278.5 - 3 -595.6384689040 8.85D-07 4.67D-07 278.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6384689040 - (electrostatic) solvation energy = 595.6384689040 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.638468903978 - One-electron energy = -1002.735527419593 - Two-electron energy = 319.381504036230 - Nuclear repulsion energy = 81.260470194167 - COSMO energy = 6.455084285219 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0312 - 2 -25.8565 - 3 -11.2417 - 4 -10.4209 - 5 -7.8843 - 6 -7.8826 - 7 -7.8826 - 8 -1.2798 - 9 -1.0176 - 10 -0.9181 - 11 -0.6128 - 12 -0.6113 - 13 -0.4358 - 14 -0.4059 - 15 -0.4043 - 16 -0.3838 - 17 -0.3776 - 18 -0.3394 - 19 0.1319 - 20 0.2990 - 21 0.3488 - 22 0.4145 - 23 0.7361 - 24 0.8212 - 25 0.8241 - 26 0.9054 - 27 0.9564 - 28 0.9741 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279849D+00 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818725 2 F s 10 -0.251772 2 F s - 11 0.230631 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.017634D+00 - MO Center= 2.0D-01, -8.8D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496425 6 Cl s 34 0.448122 6 Cl s - 26 -0.403299 6 Cl s 6 0.295613 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.181245D-01 - MO Center= -1.5D-02, 2.9D-01, -4.2D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.554081 1 C s 34 -0.319763 6 Cl s - 30 -0.277151 6 Cl s 26 0.236872 6 Cl s - 2 0.201500 1 C s 1 -0.186652 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.127823D-01 - MO Center= -1.1D-01, 7.8D-01, -2.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.292439 1 C px 5 -0.274333 1 C pz - 21 0.251160 4 H s 7 0.215349 1 C px - 9 -0.210187 1 C pz 23 -0.195715 5 H s - 22 0.181036 4 H s - - Vector 12 Occ=2.000000D+00 E=-6.112781D-01 - MO Center= -3.9D-02, 9.9D-01, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.283550 1 C pz 3 0.262258 1 C px - 9 0.233954 1 C pz 19 0.234254 3 H s - 7 0.209718 1 C px 23 -0.170559 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.357793D-01 - MO Center= 2.3D-01, -4.6D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458174 6 Cl py 36 0.420171 6 Cl py - 28 -0.217993 6 Cl py 8 -0.199903 1 C py - 17 0.170828 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.059211D-01 - MO Center= 3.0D-01, -1.3D+00, 2.1D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.501255 6 Cl pz 37 0.489954 6 Cl pz - 31 0.257574 6 Cl px 35 0.251659 6 Cl px - 29 -0.235983 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.043331D-01 - MO Center= 2.9D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504980 6 Cl px 35 0.494035 6 Cl px - 33 -0.261592 6 Cl pz 37 -0.256041 6 Cl pz - 27 -0.237613 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.837763D-01 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.545699 2 F px 12 0.438979 2 F px - 18 -0.317941 2 F pz 14 -0.255825 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.776008D-01 - MO Center= 3.0D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.475856 2 F pz 14 0.381383 2 F pz - 16 0.310126 2 F px 12 0.249812 2 F px - 17 -0.226357 2 F py 20 0.216260 3 H s - 13 -0.190087 2 F py 6 -0.166040 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.393895D-01 - MO Center= 2.8D-01, 1.8D+00, 8.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508003 2 F py 13 0.405948 2 F py - 36 -0.279914 6 Cl py 32 -0.238385 6 Cl py - 6 0.218860 1 C s 18 0.217141 2 F pz - 14 0.171159 2 F pz 9 0.169064 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.318540D-01 - MO Center= -6.3D-03, 4.5D-01, 4.7D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771313 1 C py 36 0.445280 6 Cl py - 4 0.422597 1 C py 6 -0.279478 1 C s - 32 0.246733 6 Cl py 34 0.177079 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.989966D-01 - MO Center= -3.5D-01, 8.0D-01, -4.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.082536 1 C s 24 -1.329709 5 H s - 22 -1.298068 4 H s 9 -0.460947 1 C pz - 20 -0.405268 3 H s 7 -0.302880 1 C px - 1 -0.153757 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.487934D-01 - MO Center= -3.4D-01, 7.9D-01, -5.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.561177 4 H s 24 -1.522416 5 H s - 7 -1.244381 1 C px 9 0.746331 1 C pz - 3 -0.255834 1 C px 8 -0.172760 1 C py - 5 0.153260 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.144906D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.152578 3 H s 9 -1.208168 1 C pz - 6 -0.772029 1 C s 7 -0.661056 1 C px - 22 -0.485153 4 H s 24 -0.487407 5 H s - 8 -0.374857 1 C py 15 -0.286676 2 F s - 17 0.261934 2 F py 5 -0.208668 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.360899D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.723016 6 Cl s 34 -1.629922 6 Cl s - 32 -0.422755 6 Cl py 26 -0.401628 6 Cl s - 36 0.341328 6 Cl py 6 -0.167269 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.212215D-01 - MO Center= 2.2D-01, -1.0D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053667 6 Cl pz 37 -0.943107 6 Cl pz - 9 -0.501367 1 C pz 31 0.329784 6 Cl px - 29 -0.307161 6 Cl pz 35 -0.294309 6 Cl px - 5 0.271979 1 C pz 19 0.261276 3 H s - 21 -0.185732 4 H s - - Vector 25 Occ=0.000000D+00 E= 8.240616D-01 - MO Center= 2.6D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.042622 6 Cl px 35 -0.934586 6 Cl px - 7 -0.515775 1 C px 33 -0.343788 6 Cl pz - 37 0.308374 6 Cl pz 27 -0.303766 6 Cl px - 3 0.261253 1 C px 23 -0.262164 5 H s - 21 0.214521 4 H s 9 0.182600 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.054280D-01 - MO Center= 1.3D-01, -6.8D-01, 5.4D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.294645 6 Cl py 32 -1.053689 6 Cl py - 34 0.828977 6 Cl s 8 0.673397 1 C py - 30 -0.654480 6 Cl s 9 -0.309225 1 C pz - 21 -0.305586 4 H s 23 -0.293972 5 H s - 28 0.292925 6 Cl py 7 -0.240593 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.564449D-01 - MO Center= 9.2D-02, 3.4D-01, 1.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.264536 1 C px 9 -0.658489 1 C pz - 3 -0.640171 1 C px 35 -0.597463 6 Cl px - 31 0.489027 6 Cl px 23 0.450267 5 H s - 21 -0.416757 4 H s 5 0.329476 1 C pz - 37 0.317997 6 Cl pz 33 -0.261483 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.741388D-01 - MO Center= -8.7D-02, 1.8D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.261565 1 C pz 5 -0.681587 1 C pz - 7 0.632846 1 C px 37 -0.604626 6 Cl pz - 33 0.490774 6 Cl pz 19 -0.420510 3 H s - 3 -0.372661 1 C px 35 -0.339002 6 Cl px - 31 0.277872 6 Cl px 21 0.260257 4 H s - - - center of mass - -------------- - x = 0.40921837 y = 0.36775784 z = 0.74574614 - - moments of inertia (a.u.) - ------------------ - 858.685897167548 11.687959893803 -8.516507939615 - 11.687959893803 70.192287808024 -160.091193535235 - -8.516507939615 -160.091193535235 812.833786959785 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.68 2.00 1.96 5.91 1.07 2.94 0.95 2.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.961858 0.000000 13.241891 - 1 0 1 0 -1.291396 0.000000 14.007263 - 1 0 0 1 -1.958034 0.000000 24.413348 - - 2 2 0 0 -19.862362 0.000000 14.472721 - 2 1 1 0 -1.203326 0.000000 -1.284602 - 2 1 0 1 -1.141276 0.000000 14.085089 - 2 0 2 0 -45.629997 0.000000 392.591163 - 2 0 1 1 -8.121930 0.000000 84.681160 - 2 0 0 2 -23.101957 0.000000 48.890028 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.154059 1.477304 -0.024896 -0.011596 0.015973 -0.019857 - 2 F 0.568510 5.183276 2.134333 0.001733 0.001107 0.003486 - 3 H 0.755227 2.189071 1.684208 0.007833 0.000185 0.012684 - 4 H 0.783601 1.706434 -1.802132 0.001212 -0.003298 -0.000195 - 5 H -2.172798 1.301145 -0.060158 -0.001770 -0.004754 0.000330 - 6 Cl 0.569625 -2.747218 0.325400 0.002588 -0.009214 0.003552 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63846890397815 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14075309 1.33478185 -0.02294273 2.000 - 2 0.91094702 5.08166497 2.66373973 1.720 - 3 0.72934268 2.27914316 1.65700391 1.300 - 4 0.76634630 1.69078844 -1.80066889 1.300 - 5 -2.17214355 1.30055976 -0.06103019 1.300 - 6 0.54824558 -2.59346906 0.33402571 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 169 ) 169 - 2 ( 28, 450 ) 450 - 3 ( 4, 35 ) 35 - 4 ( 11, 166 ) 166 - 5 ( 16, 159 ) 159 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 108 - molecular surface = 89.894 angstrom**2 - molecular volume = 55.344 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 284.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 284.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.894D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6450664043 7.58D-06 5.85D-06 279.3 - 2 -595.6450663378 3.54D-06 1.07D-06 279.3 - 3 -595.6450663353 1.46D-06 7.91D-07 279.4 - 4 -595.6450662843 1.07D-06 3.52D-07 279.4 - 5 -595.6450663345 6.12D-07 3.91D-07 279.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6450663345 - (electrostatic) solvation energy = 595.6450663345 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645066334452 - One-electron energy = -1004.629793152409 - Two-electron energy = 320.257087587556 - Nuclear repulsion energy = 82.270111734707 - COSMO energy = 6.457527495694 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0549 - 2 -25.8368 - 3 -11.2219 - 4 -10.4456 - 5 -7.9092 - 6 -7.9067 - 7 -7.9067 - 8 -1.2638 - 9 -1.0456 - 10 -0.9073 - 11 -0.6012 - 12 -0.5911 - 13 -0.4561 - 14 -0.4218 - 15 -0.4197 - 16 -0.3690 - 17 -0.3664 - 18 -0.3340 - 19 0.1464 - 20 0.3058 - 21 0.3503 - 22 0.4560 - 23 0.7332 - 24 0.8142 - 25 0.8167 - 26 0.8837 - 27 0.9614 - 28 0.9838 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.263802D+00 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819674 2 F s 10 -0.252004 2 F s - 11 0.230060 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.045647D+00 - MO Center= 2.0D-01, -8.9D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.511942 6 Cl s 34 0.442869 6 Cl s - 26 -0.412100 6 Cl s 6 0.284941 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.072731D-01 - MO Center= -3.3D-02, 3.3D-01, -2.1D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.582927 1 C s 34 -0.310167 6 Cl s - 30 -0.263641 6 Cl s 26 0.223008 6 Cl s - 2 0.193854 1 C s 1 -0.189139 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.011675D-01 - MO Center= -1.8D-01, 6.8D-01, -2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.328066 1 C px 7 0.253450 1 C px - 21 0.227947 4 H s 23 -0.220068 5 H s - 5 -0.208421 1 C pz 22 0.172176 4 H s - 24 -0.167356 5 H s 9 -0.162371 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.910797D-01 - MO Center= 6.4D-02, 9.4D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317355 1 C pz 9 0.276940 1 C pz - 19 0.230695 3 H s 3 0.190878 1 C px - 7 0.165486 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.560753D-01 - MO Center= 2.2D-01, -7.0D-01, 2.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481236 6 Cl py 36 0.416376 6 Cl py - 28 -0.228241 6 Cl py 8 -0.206639 1 C py - 4 -0.176614 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.218473D-01 - MO Center= 2.9D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.505988 6 Cl pz 37 0.477732 6 Cl pz - 31 0.266267 6 Cl px 35 0.251322 6 Cl px - 29 -0.236376 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.196644D-01 - MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.509890 6 Cl px 35 0.482181 6 Cl px - 33 -0.270777 6 Cl pz 37 -0.256096 6 Cl pz - 27 -0.238045 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.689828D-01 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.569504 2 F px 12 0.454779 2 F px - 18 -0.288550 2 F pz 14 -0.230947 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.664440D-01 - MO Center= 4.8D-01, 2.6D+00, 1.4D+00, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.507257 2 F pz 14 0.401584 2 F pz - 16 0.284398 2 F px 17 -0.250798 2 F py - 12 0.226082 2 F px 13 -0.208610 2 F py - 20 0.157074 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.340445D-01 - MO Center= 4.1D-01, 2.1D+00, 1.2D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.509249 2 F py 13 0.411715 2 F py - 6 0.295090 1 C s 18 0.238666 2 F pz - 9 0.229937 1 C pz 20 -0.203437 3 H s - 14 0.191833 2 F pz 36 -0.176464 6 Cl py - 5 0.154226 1 C pz 32 -0.150007 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.464118D-01 - MO Center= 2.6D-02, 1.5D-01, 4.3D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.828838 1 C py 36 0.596427 6 Cl py - 6 -0.495281 1 C s 4 0.386824 1 C py - 34 0.296985 6 Cl s 32 0.283098 6 Cl py - 30 0.153886 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.057919D-01 - MO Center= -3.7D-01, 7.9D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.022156 1 C s 24 -1.362908 5 H s - 22 -1.331241 4 H s 9 -0.556251 1 C pz - 7 -0.375878 1 C px 20 -0.278371 3 H s - 8 0.199627 1 C py 30 0.150269 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.503400D-01 - MO Center= -3.4D-01, 7.8D-01, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.552131 4 H s 24 -1.511436 5 H s - 7 -1.246289 1 C px 9 0.752515 1 C pz - 3 -0.249223 1 C px 8 -0.170656 1 C py - 5 0.150324 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.559647D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.154762 3 H s 9 -1.130651 1 C pz - 6 -0.894092 1 C s 7 -0.603504 1 C px - 8 -0.497643 1 C py 15 -0.372038 2 F s - 22 -0.358444 4 H s 24 -0.359999 5 H s - 17 0.334078 2 F py 5 -0.201667 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.332128D-01 - MO Center= 3.5D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.706250 6 Cl s 34 -1.659807 6 Cl s - 32 -0.477188 6 Cl py 26 -0.390142 6 Cl s - 36 0.343011 6 Cl py 8 -0.171869 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.142328D-01 - MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.060574 6 Cl pz 37 -0.963451 6 Cl pz - 31 0.394508 6 Cl px 35 -0.356008 6 Cl px - 9 -0.320711 1 C pz 29 -0.307556 6 Cl pz - 19 0.238220 3 H s 5 0.221376 1 C pz - 36 -0.201708 6 Cl py 32 0.191720 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.167417D-01 - MO Center= 2.6D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.052295 6 Cl px 35 -0.954933 6 Cl px - 33 -0.416032 6 Cl pz 37 0.377654 6 Cl pz - 7 -0.367789 1 C px 27 -0.305092 6 Cl px - 23 -0.228451 5 H s 3 0.211400 1 C px - 21 0.200059 4 H s 9 0.162644 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.837365D-01 - MO Center= 1.4D-01, -6.6D-01, 7.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.416127 6 Cl py 34 1.105441 6 Cl s - 32 -1.018072 6 Cl py 8 0.884797 1 C py - 30 -0.790438 6 Cl s 4 -0.309089 1 C py - 28 0.281220 6 Cl py 35 -0.261268 6 Cl px - 21 -0.242168 4 H s 23 -0.237010 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.614011D-01 - MO Center= 7.3D-02, 3.7D-01, 1.7D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.268311 1 C px 9 -0.726882 1 C pz - 3 -0.644046 1 C px 35 -0.565461 6 Cl px - 23 0.462684 5 H s 21 -0.449946 4 H s - 31 0.409548 6 Cl px 5 0.367055 1 C pz - 37 0.330802 6 Cl pz 33 -0.241114 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.837557D-01 - MO Center= -1.1D-01, 2.7D-01, -1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.258654 1 C pz 5 -0.702770 1 C pz - 7 0.696161 1 C px 37 -0.571351 6 Cl pz - 3 -0.413424 1 C px 33 0.408851 6 Cl pz - 19 -0.398868 3 H s 35 -0.337741 6 Cl px - 21 0.300533 4 H s 23 0.287739 5 H s - - - center of mass - -------------- - x = 0.49437469 y = 0.39399482 z = 0.89585489 - - moments of inertia (a.u.) - ------------------ - 835.677190703651 -22.666740848524 -21.948325227251 - -22.666740848524 104.916106113257 -202.812897536269 - -21.948325227251 -202.812897536269 761.831318389608 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.46 1.22 1.53 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.51 2.00 1.96 5.91 1.09 2.95 0.92 2.68 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.149263 0.000000 15.997725 - 1 0 1 0 -2.015619 0.000000 14.925193 - 1 0 0 1 -2.409629 0.000000 29.309743 - - 2 2 0 0 -20.249773 0.000000 18.534469 - 2 1 1 0 -3.009588 0.000000 16.496318 - 2 1 0 1 -2.205594 0.000000 24.932440 - 2 0 2 0 -44.124042 0.000000 367.187830 - 2 0 1 1 -10.676139 0.000000 107.568130 - 2 0 0 2 -25.421048 0.000000 71.751282 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.140753 1.334782 -0.022943 -0.010219 0.014626 -0.016949 - 2 F 0.910947 5.081665 2.663740 -0.000996 0.004161 -0.001567 - 3 H 0.729343 2.279143 1.657004 0.008735 -0.005115 0.012943 - 4 H 0.766346 1.690788 -1.800669 0.002162 0.000592 0.001135 - 5 H -2.172144 1.300560 -0.061030 -0.001854 -0.001019 0.002408 - 6 Cl 0.548246 -2.593469 0.334026 0.002172 -0.013246 0.002031 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64506633445183 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13093784 1.27591893 -0.01421186 2.000 - 2 1.32939757 4.86300931 3.29050417 1.720 - 3 0.71109551 2.30679150 1.63486803 1.300 - 4 0.75065565 1.68527601 -1.79895996 1.300 - 5 -2.16329939 1.29945344 -0.07345430 1.300 - 6 0.56022034 -2.45831110 0.37834768 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 179 ) 179 - 2 ( 29, 472 ) 472 - 3 ( 4, 11 ) 11 - 4 ( 11, 168 ) 168 - 5 ( 16, 160 ) 160 - 6 ( 28, 463 ) 463 + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 number of -cosmo- surface points = 109 - molecular surface = 90.930 angstrom**2 - molecular volume = 56.073 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 285.5s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 285.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.859D+04 #integrals = 1.792D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6508712594 6.98D-06 4.39D-06 280.2 - 2 -595.6508712225 1.09D-06 4.56D-07 280.2 - 3 -595.6508712469 5.79D-07 2.31D-07 280.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6508712469 - (electrostatic) solvation energy = 595.6508712469 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650871246905 - One-electron energy = -1005.698795138362 - Two-electron energy = 320.725406905900 - Nuclear repulsion energy = 82.857035650526 - COSMO energy = 6.465481335031 - - Time for solution = 0.2s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0681 - 2 -25.8264 - 3 -11.2144 - 4 -10.4600 - 5 -7.9237 - 6 -7.9208 - 7 -7.9207 - 8 -1.2524 - 9 -1.0673 - 10 -0.9036 - 11 -0.5973 - 12 -0.5867 - 13 -0.4733 - 14 -0.4299 - 15 -0.4277 - 16 -0.3599 - 17 -0.3592 - 18 -0.3323 - 19 0.1603 - 20 0.3091 - 21 0.3484 - 22 0.4773 - 23 0.7318 - 24 0.8110 - 25 0.8128 - 26 0.8706 - 27 0.9603 - 28 0.9855 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.252402D+00 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821133 2 F s 10 -0.252389 2 F s - 11 0.230271 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.067294D+00 - MO Center= 2.0D-01, -8.2D-01, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513158 6 Cl s 34 0.427573 6 Cl s - 26 -0.410409 6 Cl s 6 0.295781 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.036385D-01 - MO Center= -2.7D-02, 3.0D-01, -1.2D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.593270 1 C s 34 -0.319344 6 Cl s - 30 -0.270945 6 Cl s 26 0.226630 6 Cl s - 1 -0.187797 1 C s 2 0.186351 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.972806D-01 - MO Center= -1.7D-01, 6.1D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.326820 1 C px 7 0.260482 1 C px - 21 0.219069 4 H s 23 -0.218037 5 H s - 5 -0.194752 1 C pz 22 0.167280 4 H s - 24 -0.167194 5 H s 9 -0.155670 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.867283D-01 - MO Center= 8.4D-02, 8.2D-01, 2.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318679 1 C pz 9 0.286305 1 C pz - 19 0.226895 3 H s 3 0.177409 1 C px - 7 0.158541 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.733135D-01 - MO Center= 2.1D-01, -7.1D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485266 6 Cl py 36 0.393946 6 Cl py - 28 -0.229287 6 Cl py 8 -0.222278 1 C py - 4 -0.205856 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.299097D-01 - MO Center= 3.0D-01, -1.1D+00, 2.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.502610 6 Cl pz 37 0.465540 6 Cl pz - 31 0.269707 6 Cl px 35 0.249658 6 Cl px - 29 -0.233640 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.277282D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.506982 6 Cl px 35 0.470814 6 Cl px - 33 -0.278426 6 Cl pz 37 -0.258577 6 Cl pz - 27 -0.235553 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.599256D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.581246 2 F px 12 0.462985 2 F px - 18 -0.272651 2 F pz 14 -0.217692 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.592389D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.465560 2 F pz 14 0.368057 2 F pz - 17 -0.369104 2 F py 13 -0.298092 2 F py - 16 0.241976 2 F px 12 0.191574 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.323467D-01 - MO Center= 6.0D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.458186 2 F py 13 0.374386 2 F py - 6 0.318782 1 C s 18 0.315238 2 F pz - 20 -0.271163 3 H s 14 0.257881 2 F pz - 9 0.238461 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.602778D-01 - MO Center= 5.1D-02, 9.3D-03, 5.6D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.866874 1 C py 36 0.705850 6 Cl py - 6 -0.674462 1 C s 34 0.402008 6 Cl s - 4 0.359017 1 C py 32 0.298149 6 Cl py - 30 0.153320 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.091112D-01 - MO Center= -3.7D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.974487 1 C s 24 -1.376598 5 H s - 22 -1.348324 4 H s 9 -0.616392 1 C pz - 7 -0.414976 1 C px 8 0.252431 1 C py - 20 -0.203408 3 H s 30 0.167136 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.483591D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.533951 4 H s 24 -1.504212 5 H s - 7 -1.243297 1 C px 9 0.747299 1 C pz - 3 -0.245769 1 C px 8 -0.170121 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.773368D-01 - MO Center= 3.6D-01, 1.1D+00, 8.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.115810 3 H s 9 -1.092424 1 C pz - 6 -0.930541 1 C s 7 -0.576834 1 C px - 8 -0.540659 1 C py 15 -0.361250 2 F s - 24 -0.305219 5 H s 17 0.303291 2 F py - 22 -0.302263 4 H s 5 -0.204739 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.318436D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.698549 6 Cl s 34 -1.693652 6 Cl s - 32 -0.500624 6 Cl py 26 -0.382879 6 Cl s - 36 0.323614 6 Cl py 8 -0.231530 1 C py - 28 0.151219 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.110013D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.065283 6 Cl pz 37 -0.978779 6 Cl pz - 31 0.408795 6 Cl px 35 -0.371359 6 Cl px - 29 -0.307752 6 Cl pz 36 -0.261534 6 Cl py - 32 0.240337 6 Cl py 9 -0.235457 1 C pz - 19 0.223883 3 H s 5 0.186194 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.128309D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.060519 6 Cl px 35 -0.972773 6 Cl px - 33 -0.441215 6 Cl pz 37 0.405366 6 Cl pz - 27 -0.306380 6 Cl px 7 -0.286481 1 C px - 23 -0.210179 5 H s 21 0.187346 4 H s - 3 0.182056 1 C px 32 0.168361 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.706476D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.493475 6 Cl py 34 1.269024 6 Cl s - 32 -1.003993 6 Cl py 8 0.975433 1 C py - 30 -0.854630 6 Cl s 35 -0.321123 6 Cl px - 4 -0.316043 1 C py 6 -0.308754 1 C s - 28 0.277717 6 Cl py 31 0.231288 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.603332D-01 - MO Center= 6.5D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270950 1 C px 9 -0.730154 1 C pz - 3 -0.653540 1 C px 35 -0.555132 6 Cl px - 23 0.475062 5 H s 21 -0.461924 4 H s - 5 0.373419 1 C pz 31 0.365816 6 Cl px - 37 0.324017 6 Cl pz 33 -0.215029 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.854924D-01 - MO Center= -1.2D-01, 3.3D-01, -1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.290800 1 C pz 5 -0.718222 1 C pz - 7 0.720426 1 C px 37 -0.548985 6 Cl pz - 3 -0.420277 1 C px 19 -0.394109 3 H s - 33 0.354125 6 Cl pz 21 0.325075 4 H s - 35 -0.313977 6 Cl px 23 0.312407 5 H s - - - center of mass - -------------- - x = 0.61701621 y = 0.39235764 z = 1.09195476 - - moments of inertia (a.u.) - ------------------ - 813.869807220291 -56.051496704307 -44.028700727830 - -56.051496704307 158.695340602486 -242.356676628657 - -44.028700727830 -242.356676628657 703.744531215535 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.96 0.91 2.55 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.470340 0.000000 20.001149 - 1 0 1 0 -2.329177 0.000000 14.922830 - 1 0 0 1 -2.988613 0.000000 35.723631 - - 2 2 0 0 -21.024648 0.000000 27.092950 - 2 1 1 0 -4.786251 0.000000 33.863433 - 2 1 0 1 -3.909686 0.000000 42.954998 - 2 0 2 0 -41.873308 0.000000 335.193561 - 2 0 1 1 -13.045776 0.000000 128.739440 - 2 0 0 2 -28.707220 0.000000 105.795916 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.130938 1.275919 -0.014212 -0.005916 0.003809 -0.010387 - 2 F 1.329398 4.863009 3.290504 -0.000446 0.007182 0.000395 - 3 H 0.711096 2.306791 1.634868 0.005562 -0.003926 0.008109 - 4 H 0.750656 1.685276 -1.798960 0.001949 0.001555 0.000217 - 5 H -2.163299 1.299453 -0.073454 -0.001449 0.000113 0.001961 - 6 Cl 0.560220 -2.458311 0.378348 0.000300 -0.008732 -0.000295 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.65087124690535 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + molecular surface = 105.696 angstrom**2 + molecular volume = 65.456 angstrom**3 + G(cav/disp) = 1.388 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -131023,1915 +91146,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13053480 1.27521814 -0.01328897 2.000 - 2 1.76009860 4.59388334 3.95099083 1.720 - 3 0.69220246 2.30806092 1.60703868 1.300 - 4 0.73369981 1.67994708 -1.80516886 1.300 - 5 -2.16067583 1.30356126 -0.09110800 1.300 - 6 0.61501960 -2.34521076 0.46799365 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 195 ) 195 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 105 - molecular surface = 92.836 angstrom**2 - molecular volume = 57.289 angstrom**3 - G(cav/disp) = 1.324 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 286.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 286.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.770D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6523033747 1.06D-05 5.24D-06 280.9 - 2 -595.6523033682 1.56D-06 7.80D-07 281.0 - 3 -595.6523032981 9.48D-07 4.43D-07 281.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6523032981 - (electrostatic) solvation energy = 595.6523032981 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652303298061 - One-electron energy = -1005.079071152381 - Two-electron energy = 320.371711308163 - Nuclear repulsion energy = 82.595126952296 - COSMO energy = 6.459929593861 - - Time for solution = 0.2s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0756 - 2 -25.8139 - 3 -11.2188 - 4 -10.4683 - 5 -7.9320 - 6 -7.9288 - 7 -7.9287 - 8 -1.2387 - 9 -1.0818 - 10 -0.9079 - 11 -0.6013 - 12 -0.5942 - 13 -0.4844 - 14 -0.4336 - 15 -0.4325 - 16 -0.3489 - 17 -0.3488 - 18 -0.3296 - 19 0.1649 - 20 0.3091 - 21 0.3447 - 22 0.4605 - 23 0.7302 - 24 0.8090 - 25 0.8096 - 26 0.8643 - 27 0.9546 - 28 0.9783 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238731D+00 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826064 2 F s 10 -0.253046 2 F s - 11 0.230077 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081807D+00 - MO Center= 2.2D-01, -7.4D-01, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509350 6 Cl s 34 0.412823 6 Cl s - 26 -0.405613 6 Cl s 6 0.310940 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.078561D-01 - MO Center= -9.9D-03, 2.8D-01, 8.6D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.591451 1 C s 34 -0.331206 6 Cl s - 30 -0.283353 6 Cl s 26 0.235216 6 Cl s - 1 -0.185791 1 C s 2 0.183097 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.012664D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321254 1 C px 7 0.260140 1 C px - 21 0.218772 4 H s 23 -0.212109 5 H s - 5 -0.202407 1 C pz 9 -0.165130 1 C pz - 22 0.162910 4 H s 24 -0.158760 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.942055D-01 - MO Center= 5.9D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317654 1 C pz 9 0.283469 1 C pz - 19 0.230077 3 H s 3 0.187538 1 C px - 7 0.166272 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.844054D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.480923 6 Cl py 36 0.372979 6 Cl py - 8 -0.236417 1 C py 28 -0.226668 6 Cl py - 4 -0.224859 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.335783D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.502346 6 Cl pz 37 0.461041 6 Cl pz - 31 0.266195 6 Cl px 35 0.244249 6 Cl px - 29 -0.232819 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.325237D-01 - MO Center= 2.8D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.505758 6 Cl px 35 0.464988 6 Cl px - 33 -0.281039 6 Cl pz 37 -0.258391 6 Cl pz - 27 -0.234352 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.488559D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.592086 2 F px 12 0.470467 2 F px - 18 -0.253442 2 F pz 14 -0.201624 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.487643D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482386 2 F py 18 -0.396488 2 F pz - 13 0.384174 2 F py 14 -0.314214 2 F pz - 16 -0.157803 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.296266D-01 - MO Center= 8.4D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.401418 2 F pz 17 0.386174 2 F py - 14 0.327784 2 F pz 13 0.314752 2 F py - 20 -0.315127 3 H s 6 0.307764 1 C s - 9 0.213921 1 C pz 16 0.181618 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.649299D-01 - MO Center= 7.2D-02, -3.5D-02, 7.9D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.877692 1 C py 6 -0.782880 1 C s - 36 0.759402 6 Cl py 34 0.463190 6 Cl s - 4 0.343896 1 C py 32 0.303628 6 Cl py - 7 -0.159895 1 C px 35 -0.155497 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.091489D-01 - MO Center= -3.8D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.963529 1 C s 24 -1.380675 5 H s - 22 -1.353170 4 H s 9 -0.633918 1 C pz - 7 -0.426376 1 C px 8 0.265583 1 C py - 20 -0.190643 3 H s 30 0.176096 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.446942D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.529543 4 H s 24 -1.500466 5 H s - 7 -1.241079 1 C px 9 0.745004 1 C pz - 3 -0.244098 1 C px 8 -0.165482 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.605160D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.041735 3 H s 9 -1.080638 1 C pz - 6 -0.900880 1 C s 7 -0.568680 1 C px - 8 -0.526862 1 C py 22 -0.316485 4 H s - 24 -0.314485 5 H s 15 -0.270408 2 F s - 5 -0.212114 1 C pz 17 0.209540 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.302012D-01 - MO Center= 4.0D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.715547 6 Cl s 30 1.697345 6 Cl s - 32 -0.503315 6 Cl py 26 -0.379884 6 Cl s - 36 0.305755 6 Cl py 8 -0.257497 1 C py - 28 0.152317 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.090008D-01 - MO Center= 3.0D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.038333 6 Cl pz 37 -0.958190 6 Cl pz - 31 0.461549 6 Cl px 35 -0.421239 6 Cl px - 36 -0.306871 6 Cl py 29 -0.299390 6 Cl pz - 32 0.290704 6 Cl py 19 0.217133 3 H s - 9 -0.215330 1 C pz 5 0.164044 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.095667D-01 - MO Center= 2.9D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.038379 6 Cl px 35 -0.957320 6 Cl px - 33 -0.503669 6 Cl pz 37 0.464947 6 Cl pz - 27 -0.299480 6 Cl px 7 -0.258756 1 C px - 23 -0.203191 5 H s 21 0.188715 4 H s - 3 0.170615 1 C px 32 0.157412 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.643242D-01 - MO Center= 2.0D-01, -7.2D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.520808 6 Cl py 34 1.335662 6 Cl s - 8 0.997134 1 C py 32 -0.997366 6 Cl py - 30 -0.874153 6 Cl s 35 -0.361683 6 Cl px - 6 -0.347581 1 C s 4 -0.307955 1 C py - 28 0.276545 6 Cl py 37 -0.269904 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.546163D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.266947 1 C px 9 -0.737659 1 C pz - 3 -0.653349 1 C px 35 -0.557164 6 Cl px - 23 0.473098 5 H s 21 -0.467640 4 H s - 5 0.378917 1 C pz 31 0.352176 6 Cl px - 37 0.326566 6 Cl pz 33 -0.206767 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.783210D-01 - MO Center= -1.1D-01, 3.6D-01, -1.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.330404 1 C pz 7 0.744431 1 C px - 5 -0.715244 1 C pz 37 -0.539330 6 Cl pz - 19 -0.430938 3 H s 3 -0.412753 1 C px - 33 0.327599 6 Cl pz 21 0.315410 4 H s - 23 0.307888 5 H s 35 -0.301761 6 Cl px - - - center of mass - -------------- - x = 0.76298147 y = 0.37545197 z = 1.31868066 - - moments of inertia (a.u.) - ------------------ - 803.139774913217 -81.430735144941 -72.774260226063 - -81.430735144941 228.013823046035 -272.649950017273 - -72.774260226063 -272.649950017273 650.837168116097 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.27 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.893142 0.000000 24.778238 - 1 0 1 0 -2.443228 0.000000 14.419245 - 1 0 0 1 -3.704425 0.000000 43.145838 - - 2 2 0 0 -22.147309 0.000000 40.099974 - 2 1 1 0 -6.415004 0.000000 47.266115 - 2 1 0 1 -6.269629 0.000000 67.475437 - 2 0 2 0 -39.754393 0.000000 303.039834 - 2 0 1 1 -15.320228 0.000000 145.151387 - 2 0 0 2 -33.055682 0.000000 150.066832 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.130535 1.275218 -0.013289 -0.003535 -0.001958 -0.007894 - 2 F 1.760099 4.593883 3.950991 0.002285 0.008020 0.006265 - 3 H 0.692202 2.308061 1.607039 0.002166 -0.001852 0.002581 - 4 H 0.733700 1.679947 -1.805169 0.000456 0.000235 -0.000033 - 5 H -2.160676 1.303561 -0.091108 -0.000940 -0.000029 0.000458 - 6 Cl 0.615020 -2.345211 0.467994 -0.000432 -0.004416 -0.001377 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65230329806150 - neb: running bead 10 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13286533 1.27131350 -0.01663335 2.000 - 2 2.21165458 4.39322990 4.63201267 1.720 - 3 0.68225501 2.30488176 1.58310883 1.300 - 4 0.73341856 1.67978756 -1.80502642 1.300 - 5 -2.16135601 1.30785943 -0.09509109 1.300 - 6 0.68440393 -2.24847296 0.60375007 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 206 ) 206 - 2 ( 29, 513 ) 513 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 163 ) 163 - 6 ( 27, 455 ) 455 - number of -cosmo- surface points = 103 - molecular surface = 94.540 angstrom**2 - molecular volume = 58.300 angstrom**3 - G(cav/disp) = 1.333 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 287.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 287.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.765D+04 #integrals = 1.701D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6464727132 2.03D-02 8.25D-03 281.6 - 2 -595.6465335853 3.69D-04 1.22D-04 281.7 - 3 -595.6465337810 1.80D-05 1.43D-05 281.8 - 4 -595.6465337309 2.60D-06 1.68D-06 281.9 - 5 -595.6465335656 1.07D-06 5.76D-07 281.9 - 6 -595.6465334935 1.67D-06 1.36D-06 282.0 - 7 -595.6465334479 4.32D-07 1.82D-07 282.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6465334479 - (electrostatic) solvation energy = 595.6465334479 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.646533447875 - One-electron energy = -1002.738098400867 - Two-electron energy = 319.185932980862 - Nuclear repulsion energy = 81.526974861712 - COSMO energy = 6.378657110418 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0815 - 2 -25.7948 - 3 -11.2273 - 4 -10.4747 - 5 -7.9385 - 6 -7.9350 - 7 -7.9350 - 8 -1.2223 - 9 -1.0937 - 10 -0.9135 - 11 -0.6083 - 12 -0.6026 - 13 -0.4944 - 14 -0.4369 - 15 -0.4364 - 16 -0.3337 - 17 -0.3336 - 18 -0.3207 - 19 0.1671 - 20 0.3071 - 21 0.3412 - 22 0.4126 - 23 0.7283 - 24 0.8060 - 25 0.8074 - 26 0.8593 - 27 0.9518 - 28 0.9666 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.222326D+00 - MO Center= 1.2D+00, 2.3D+00, 2.4D+00, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.833266 2 F s 10 -0.253758 2 F s - 11 0.228809 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.093729D+00 - MO Center= 2.4D-01, -6.6D-01, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.505494 6 Cl s 26 -0.401004 6 Cl s - 34 0.399587 6 Cl s 6 0.322579 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.134865D-01 - MO Center= 9.2D-03, 2.7D-01, 3.7D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.585036 1 C s 34 -0.341478 6 Cl s - 30 -0.293999 6 Cl s 26 0.242853 6 Cl s - 1 -0.183686 1 C s 2 0.181274 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.083251D-01 - MO Center= -1.6D-01, 5.8D-01, -1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.330088 1 C px 7 0.271521 1 C px - 23 -0.215443 5 H s 21 0.212170 4 H s - 5 -0.189487 1 C pz 9 -0.155525 1 C pz - 24 -0.154640 5 H s 22 0.151977 4 H s - - Vector 12 Occ=2.000000D+00 E=-6.026102D-01 - MO Center= 5.3D-02, 6.9D-01, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.328138 1 C pz 9 0.287655 1 C pz - 19 0.234176 3 H s 3 0.175148 1 C px - 7 0.153950 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.944018D-01 - MO Center= 2.4D-01, -6.4D-01, 2.3D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.468925 6 Cl py 36 0.348849 6 Cl py - 8 -0.247480 1 C py 4 -0.238481 1 C py - 28 -0.220603 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.368520D-01 - MO Center= 3.1D-01, -1.0D+00, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.507857 6 Cl px 35 0.463139 6 Cl px - 33 -0.279403 6 Cl pz 37 -0.254785 6 Cl pz - 27 -0.234866 6 Cl px - - Vector 15 Occ=2.000000D+00 E=-4.364408D-01 - MO Center= 3.5D-01, -1.0D+00, 3.3D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500091 6 Cl pz 37 0.456259 6 Cl pz - 31 0.254791 6 Cl px 35 0.232636 6 Cl px - 29 -0.231249 6 Cl pz - - Vector 16 Occ=2.000000D+00 E=-3.337051D-01 - MO Center= 1.2D+00, 2.3D+00, 2.5D+00, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.586178 2 F px 12 0.463202 2 F px - 18 -0.268770 2 F pz 14 -0.212404 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.336388D-01 - MO Center= 1.2D+00, 2.3D+00, 2.5D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.550057 2 F py 13 0.434775 2 F py - 18 -0.319708 2 F pz 14 -0.252585 2 F pz - - Vector 18 Occ=2.000000D+00 E=-3.206616D-01 - MO Center= 1.1D+00, 2.2D+00, 2.3D+00, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.466311 2 F pz 14 0.372120 2 F pz - 17 0.318659 2 F py 20 -0.318647 3 H s - 6 0.266624 1 C s 13 0.254278 2 F py - 16 0.234206 2 F px 12 0.186927 2 F px - 9 0.175663 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.671136D-01 - MO Center= 9.4D-02, -6.0D-02, 1.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.871977 1 C s 8 -0.876028 1 C py - 36 -0.789197 6 Cl py 34 -0.506736 6 Cl s - 4 -0.333792 1 C py 32 -0.305171 6 Cl py - 35 0.184718 6 Cl px 7 0.180288 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.070803D-01 - MO Center= -3.6D-01, 7.9D-01, -4.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.988662 1 C s 24 -1.363167 5 H s - 22 -1.334345 4 H s 9 -0.583076 1 C pz - 7 -0.401753 1 C px 8 0.314684 1 C py - 20 -0.286777 3 H s 30 0.182132 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.412151D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.533254 4 H s 24 -1.502818 5 H s - 7 -1.245111 1 C px 9 0.747057 1 C pz - 3 -0.243875 1 C px 8 -0.163008 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.126022D-01 - MO Center= 3.4D-01, 1.2D+00, 7.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.958619 3 H s 9 -1.085079 1 C pz - 6 -0.782983 1 C s 7 -0.579902 1 C px - 8 -0.503873 1 C py 24 -0.388893 5 H s - 22 -0.383209 4 H s 5 -0.219583 1 C pz - 18 0.170258 2 F pz 15 -0.154028 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.283086D-01 - MO Center= 4.4D-01, -1.5D+00, 3.8D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.739212 6 Cl s 30 1.702476 6 Cl s - 32 -0.497797 6 Cl py 26 -0.378995 6 Cl s - 36 0.284968 6 Cl py 8 -0.272797 1 C py - 28 0.150907 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.059734D-01 - MO Center= 3.2D-01, -9.9D-01, 2.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.991746 6 Cl px 35 -0.916607 6 Cl px - 33 -0.598488 6 Cl pz 37 0.553215 6 Cl pz - 27 -0.285769 6 Cl px 7 -0.240450 1 C px - 21 0.197347 4 H s 23 -0.195047 5 H s - 29 0.172453 6 Cl pz 3 0.160797 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.074428D-01 - MO Center= 3.3D-01, -1.0D+00, 3.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.988391 6 Cl pz 37 -0.919132 6 Cl pz - 31 0.557055 6 Cl px 35 -0.517032 6 Cl px - 32 0.312541 6 Cl py 36 -0.299157 6 Cl py - 29 -0.284515 6 Cl pz 9 -0.204062 1 C pz - 19 0.204647 3 H s 27 -0.160376 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 8.593254D-01 - MO Center= 2.6D-01, -7.3D-01, 2.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.552179 6 Cl py 34 1.376034 6 Cl s - 32 -1.010167 6 Cl py 8 0.985190 1 C py - 30 -0.883390 6 Cl s 6 -0.388434 1 C s - 35 -0.369780 6 Cl px 4 -0.291844 1 C py - 37 -0.287860 6 Cl pz 28 0.280658 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.518317D-01 - MO Center= 6.6D-02, 4.3D-01, 1.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272491 1 C px 9 -0.772536 1 C pz - 3 -0.648563 1 C px 35 -0.562271 6 Cl px - 21 -0.472512 4 H s 23 0.465752 5 H s - 5 0.394405 1 C pz 31 0.344924 6 Cl px - 37 0.341552 6 Cl pz 33 -0.209669 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.665913D-01 - MO Center= -9.4D-02, 3.6D-01, -1.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.311257 1 C pz 7 0.753765 1 C px - 5 -0.686315 1 C pz 37 -0.531792 6 Cl pz - 19 -0.487567 3 H s 3 -0.397273 1 C px - 8 0.344440 1 C py 33 0.312349 6 Cl pz - 35 -0.305372 6 Cl px 23 0.296060 5 H s - - - center of mass - -------------- - x = 0.92193285 y = 0.36856447 z = 1.57404036 - - moments of inertia (a.u.) - ------------------ - 818.670347393831 -105.290135864077 -108.948322261527 - -105.290135864077 311.858361675442 -299.355704548526 - -108.948322261527 -299.355704548526 620.012990471643 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.52 1.23 1.60 - 2 F 9 9.88 1.98 0.41 2.47 1.59 3.42 - 3 H 1 0.71 0.44 0.27 - 4 H 1 0.72 0.47 0.25 - 5 H 1 0.72 0.47 0.25 - 6 Cl 17 17.27 2.00 1.96 5.91 1.11 2.98 0.89 2.43 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -2.384776 0.000000 29.996884 - 1 0 1 0 -2.561195 0.000000 14.235439 - 1 0 0 1 -4.527592 0.000000 51.535056 - - 2 2 0 0 -23.767267 0.000000 57.766446 - 2 1 1 0 -8.216299 0.000000 60.250354 - 2 1 0 1 -9.515913 0.000000 99.199290 - 2 0 2 0 -38.490479 0.000000 279.192032 - 2 0 1 1 -17.954855 0.000000 160.433277 - 2 0 0 2 -38.816261 0.000000 205.071669 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.132865 1.271313 -0.016633 -0.005726 -0.008903 -0.012160 - 2 F 2.211655 4.393230 4.632013 0.005910 0.008288 0.012147 - 3 H 0.682255 2.304882 1.583109 0.000848 0.000076 0.000667 - 4 H 0.733419 1.679788 -1.805026 -0.000153 0.000293 -0.000142 - 5 H -2.161356 1.307859 -0.095091 -0.000816 0.000275 -0.000447 - 6 Cl 0.684404 -2.248473 0.603750 -0.000063 -0.000029 -0.000066 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 10 - neb: final energy -595.64653344787507 - neb: sum0= 4.0715202876834139E-002 180 - - neb: Initial Path Energy - neb: ----------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.75753650782553 - neb: 3 -595.73140025679766 - neb: 4 -595.68295551673521 - neb: 5 -595.64559303292879 - neb: 6 -595.63846890397815 - neb: 7 -595.64506633445183 - neb: 8 -595.65087124690535 - neb: 9 -595.65230329806150 - neb: 10 -595.64653344787507 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264208007558 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.75753650782553 -C -0.129841 1.217079 0.011486 -F -0.224910 2.625218 0.194352 -H 0.426650 0.946458 0.887614 -H 0.408612 0.926995 -0.890152 -H -1.095158 0.716061 -0.007919 -Cl 0.311106 -1.805378 0.157215 - 6 - energy= -595.73140025679766 -C -0.126691 1.174976 0.010780 -F -0.073475 2.641603 0.466947 -H 0.426753 0.946492 0.887662 -H 0.399589 0.926196 -0.923930 -H -1.120642 0.712071 -0.027590 -Cl 0.328867 -1.671746 0.189793 - 6 - energy= -595.68295551673521 -C -0.112718 1.050569 0.000386 -F 0.051817 2.692425 0.691944 -H 0.425169 0.999764 0.899299 -H 0.408309 0.911952 -0.943416 -H -1.140310 0.696404 -0.031670 -Cl 0.320758 -1.605468 0.185388 - 6 - energy= -595.64559303292879 -C -0.097609 0.904412 -0.010098 -F 0.164880 2.740017 0.896801 -H 0.414697 1.081046 0.899371 -H 0.414404 0.904653 -0.952757 -H -1.149513 0.688598 -0.031773 -Cl 0.310915 -1.539149 0.179604 - 6 - energy= -595.63846890397815 -C -0.081524 0.781755 -0.013174 -F 0.300842 2.742871 1.129440 -H 0.399649 1.158406 0.891244 -H 0.414664 0.903006 -0.953647 -H -1.149795 0.688536 -0.031834 -Cl 0.301432 -1.453764 0.172194 - 6 - energy= -595.64506633445183 -C -0.074483 0.706336 -0.012141 -F 0.482052 2.689100 1.409590 -H 0.385951 1.206070 0.876848 -H 0.405533 0.894726 -0.952873 -H -1.149448 0.688226 -0.032296 -Cl 0.290119 -1.372404 0.176759 - 6 - energy= -595.65087124690535 -C -0.069289 0.675187 -0.007521 -F 0.703487 2.573393 1.741259 -H 0.376295 1.220701 0.865135 -H 0.397230 0.891809 -0.951968 -H -1.144768 0.687641 -0.038870 -Cl 0.296456 -1.300882 0.200213 - 6 - energy= -595.65230329806150 -C -0.069076 0.674816 -0.007032 -F 0.931404 2.430977 2.090773 -H 0.366298 1.221373 0.850408 -H 0.388257 0.888989 -0.955254 -H -1.143380 0.689815 -0.048212 -Cl 0.325454 -1.241032 0.247651 - 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 - - neb:Path Energy, Path Distance, |G_neb|: -3717.8342670063175 6.2413685236470871 0.20178008543172474 - neb: iteration # 1 - neb: using fixed point - neb: ||,= 2.0178008543172473E-002 4.0715202876834139E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24457728 2.29906050 0.02287165 2.000 - 2 -0.42472413 4.96140062 0.36797584 1.720 - 3 0.80642919 1.78696573 1.67705231 1.300 - 4 0.77185525 1.75300077 -1.68179998 1.300 - 5 -2.06944792 1.35437435 -0.01486035 1.300 - 6 0.58821792 -3.41104776 0.29756953 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 171 ) 171 - 2 ( 23, 358 ) 358 - 3 ( 10, 134 ) 134 - 4 ( 10, 143 ) 143 - 5 ( 14, 137 ) 137 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.799 angstrom**2 - molecular volume = 55.417 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 288.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 288.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.683D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7576098045 2.98D-03 9.18D-04 282.8 - 2 -595.7576094377 5.58D-05 2.06D-05 282.8 - 3 -595.7576097331 5.00D-06 1.73D-06 282.9 - 4 -595.7576096020 6.91D-07 2.16D-07 283.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7576096020 - (electrostatic) solvation energy = 595.7576096020 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.757609602019 - One-electron energy = -1003.226773481996 - Two-electron energy = 319.045577196363 - Nuclear repulsion energy = 81.882653764670 - COSMO energy = 6.540932918944 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1086 - 3 -11.2221 - 4 -10.3612 - 5 -7.8240 - 6 -7.8240 - 7 -7.8240 - 8 -1.5368 - 9 -0.9469 - 10 -0.9233 - 11 -0.6626 - 12 -0.6530 - 13 -0.6209 - 14 -0.5026 - 15 -0.5019 - 16 -0.3625 - 17 -0.3624 - 18 -0.3589 - 19 0.3031 - 20 0.3422 - 21 0.3646 - 22 0.3876 - 23 0.7440 - 24 0.8687 - 25 0.8728 - 26 0.8828 - 27 0.9591 - 28 0.9627 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.469044D-01 - MO Center= 2.0D-01, -1.0D+00, 1.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.483029 6 Cl s 30 0.478638 6 Cl s - 26 -0.400545 6 Cl s 6 0.275779 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.233177D-01 - MO Center= -1.5D-02, 5.1D-01, 6.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.500548 1 C s 34 -0.294243 6 Cl s - 30 -0.278918 6 Cl s 15 -0.246498 2 F s - 26 0.236385 6 Cl s 2 0.183855 1 C s - 1 -0.173428 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.626007D-01 - MO Center= -1.7D-01, 1.9D+00, 1.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.331921 2 F pz 14 0.308658 2 F pz - 5 0.224473 1 C pz 16 0.221924 2 F px - 9 0.208765 1 C pz 12 0.205622 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.530226D-01 - MO Center= -2.1D-01, 2.0D+00, 6.0D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.366356 2 F px 12 0.339864 2 F px - 18 -0.223840 2 F pz 7 0.220511 1 C px - 3 0.212483 1 C px 14 -0.207595 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.209179D-01 - MO Center= -1.7D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.462552 2 F py 13 0.389981 2 F py - 4 -0.266352 1 C py 18 0.173103 2 F pz - 14 0.151629 2 F pz - - Vector 14 Occ=2.000000D+00 E=-5.025765D-01 - MO Center= -3.1D-01, 1.6D+00, 6.4D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.429756 2 F px 12 0.359970 2 F px - 3 -0.307354 1 C px 24 0.248548 5 H s - 23 0.225956 5 H s 7 -0.165752 1 C px - - Vector 15 Occ=2.000000D+00 E=-5.019258D-01 - MO Center= 9.6D-03, 1.7D+00, 1.1D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.423248 2 F pz 14 0.355099 2 F pz - 5 -0.305430 1 C pz 22 0.207340 4 H s - 19 -0.205854 3 H s 20 -0.196669 3 H s - 21 0.187475 4 H s 9 -0.172425 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.625484D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580202 6 Cl pz 33 0.549013 6 Cl pz - 29 -0.262814 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623730D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.581187 6 Cl px 31 0.550309 6 Cl px - 27 -0.263394 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589366D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575296 6 Cl py 32 0.552478 6 Cl py - 28 -0.263582 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.031142D-01 - MO Center= -4.1D-02, 9.8D-01, 9.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.843196 1 C s 20 -1.170881 3 H s - 22 -0.946769 4 H s 24 -0.940003 5 H s - 8 -0.893534 1 C py 15 0.271895 2 F s - 4 -0.210783 1 C py 7 0.177711 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.422001D-01 - MO Center= -2.1D-01, 1.0D+00, -2.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.068083 1 C s 22 -1.015986 4 H s - 24 -0.907838 5 H s 9 -0.827797 1 C pz - 20 0.778781 3 H s 7 -0.476305 1 C px - 15 -0.401568 2 F s 8 0.343616 1 C py - 17 0.338842 2 F py 5 -0.183617 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.645838D-01 - MO Center= -3.7D-01, 8.4D-01, -3.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.506060 5 H s 22 1.412554 4 H s - 7 -1.192032 1 C px 9 0.640077 1 C pz - 3 -0.285420 1 C px 8 -0.160983 1 C py - 16 0.158162 2 F px 5 0.154561 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.876397D-01 - MO Center= 2.2D-01, 1.1D+00, 5.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.542928 3 H s 9 -0.949070 1 C pz - 6 -0.867307 1 C s 8 -0.629451 1 C py - 15 0.532444 2 F s 7 -0.450327 1 C px - 22 -0.419002 4 H s 17 -0.412531 2 F py - 24 -0.383653 5 H s 5 -0.206706 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.439727D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744989 6 Cl s 34 -1.609268 6 Cl s - 26 -0.416579 6 Cl s 6 -0.397321 1 C s - 4 -0.258992 1 C py 32 -0.197629 6 Cl py - 20 0.187532 3 H s 36 0.177836 6 Cl py - 8 0.150560 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.687373D-01 - MO Center= 2.6D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.831606 6 Cl pz 31 0.813653 6 Cl px - 37 0.768624 6 Cl pz 35 -0.752434 6 Cl px - 9 0.360339 1 C pz 7 -0.348152 1 C px - 21 0.247824 4 H s 29 0.241698 6 Cl pz - 27 -0.236450 6 Cl px 23 -0.162255 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.727837D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.852603 6 Cl px 33 0.809233 6 Cl pz - 35 -0.789786 6 Cl px 37 -0.750585 6 Cl pz - 9 -0.348544 1 C pz 7 -0.336376 1 C px - 27 -0.247633 6 Cl px 29 -0.234973 6 Cl pz - 23 -0.198902 5 H s 19 0.178661 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.827880D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.027219 6 Cl py 36 -0.924445 6 Cl py - 4 -0.505071 1 C py 8 0.380500 1 C py - 6 -0.340376 1 C s 28 -0.300064 6 Cl py - 33 0.228506 6 Cl pz 20 0.216346 3 H s - 37 -0.216517 6 Cl pz 19 0.168171 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.591394D-01 - MO Center= -1.6D-01, 1.0D+00, -1.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.200461 1 C pz 7 0.791040 1 C px - 5 -0.638449 1 C pz 19 -0.513982 3 H s - 3 -0.430253 1 C px 37 -0.308741 6 Cl pz - 33 0.307043 6 Cl pz 23 0.302353 5 H s - 21 0.241966 4 H s 31 0.191628 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.626761D-01 - MO Center= -5.4D-02, 9.5D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.107419 1 C px 9 -0.747420 1 C pz - 3 -0.616471 1 C px 21 -0.480024 4 H s - 23 0.444896 5 H s 5 0.415560 1 C pz - 35 -0.338704 6 Cl px 31 0.335596 6 Cl px - 37 0.233695 6 Cl pz 33 -0.232023 6 Cl pz - - - center of mass - -------------- - x = 0.13147117 y = 0.10870477 z = 0.25585055 - - moments of inertia (a.u.) - ------------------ - 952.147530988591 117.939123051094 -0.849542658562 - 117.939123051094 27.468073659487 2.068350339017 - -0.849542658562 2.068350339017 965.926789506869 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.497515 0.000000 4.218560 - 1 0 1 0 2.244469 0.000000 5.353497 - 1 0 0 1 -0.426805 0.000000 8.488086 - - 2 2 0 0 -20.575398 0.000000 13.393132 - 2 1 1 0 2.744659 0.000000 -56.456980 - 2 1 0 1 -0.068960 0.000000 1.620521 - 2 0 2 0 -40.167301 0.000000 459.153324 - 2 0 1 1 0.376319 0.000000 -0.480314 - 2 0 0 2 -20.257530 0.000000 8.368281 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.244577 2.299061 0.022872 -0.006798 0.005065 -0.011141 - 2 F -0.424724 4.961401 0.367976 0.011091 -0.002757 0.018028 - 3 H 0.806429 1.786966 1.677052 -0.002432 0.015240 0.002382 - 4 H 0.771855 1.753001 -1.681800 0.002034 -0.012383 -0.006460 - 5 H -2.069448 1.354374 -0.014860 -0.003246 -0.012311 -0.003184 - 6 Cl 0.588218 -3.411048 0.297570 -0.000649 0.007147 0.000374 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.36 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75760960201887 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24029364 2.22284375 0.02279823 2.000 - 2 -0.14161854 4.98943528 0.87708577 1.720 - 3 0.80889555 1.78549439 1.67720641 1.300 - 4 0.75476434 1.75259119 -1.74432397 1.300 - 5 -2.11680187 1.34796609 -0.05143647 1.300 - 6 0.62160334 -3.16076197 0.35856926 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 171 ) 171 - 2 ( 24, 370 ) 370 - 3 ( 10, 123 ) 123 - 4 ( 10, 149 ) 149 - 5 ( 14, 140 ) 140 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.935 angstrom**2 - molecular volume = 55.450 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 289.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 289.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7321343262 9.79D-03 2.70D-03 283.6 - 2 -595.7321413635 1.77D-04 6.50D-05 283.7 - 3 -595.7321414853 1.37D-05 4.56D-06 283.7 - 4 -595.7321415793 1.62D-06 5.98D-07 283.8 - 5 -595.7321415243 1.11D-06 5.52D-07 283.9 - 6 -595.7321415863 5.52D-07 1.97D-07 283.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7321415863 - (electrostatic) solvation energy = 595.7321415863 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.732141586300 - One-electron energy = -1004.155471633959 - Two-electron energy = 319.660670503108 - Nuclear repulsion energy = 82.177168819401 - COSMO energy = 6.585490725150 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9723 - 2 -26.0854 - 3 -11.2284 - 4 -10.3613 - 5 -7.8241 - 6 -7.8241 - 7 -7.8240 - 8 -1.4923 - 9 -0.9507 - 10 -0.9181 - 11 -0.6482 - 12 -0.6231 - 13 -0.5775 - 14 -0.5079 - 15 -0.4968 - 16 -0.3631 - 17 -0.3628 - 18 -0.3571 - 19 0.2780 - 20 0.3080 - 21 0.3585 - 22 0.3832 - 23 0.7426 - 24 0.8662 - 25 0.8736 - 26 0.8989 - 27 0.9628 - 28 0.9690 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.492298D+00 - MO Center= -7.7D-02, 2.5D+00, 4.4D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.782404 2 F s 10 -0.246597 2 F s - 11 0.235180 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.506915D-01 - MO Center= 2.1D-01, -9.2D-01, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.474288 6 Cl s 34 0.476436 6 Cl s - 26 -0.396572 6 Cl s 6 0.286275 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.180791D-01 - MO Center= 9.8D-03, 4.5D-01, 9.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.511020 1 C s 34 -0.306251 6 Cl s - 30 -0.285214 6 Cl s 26 0.242851 6 Cl s - 15 -0.215890 2 F s 2 0.184661 1 C s - 1 -0.174876 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.482290D-01 - MO Center= -9.8D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.251305 1 C pz 17 -0.243329 2 F py - 18 0.222455 2 F pz 13 -0.216089 2 F py - 14 0.206855 2 F pz 9 0.205475 1 C pz - 16 0.175202 2 F px 12 0.161391 2 F px - 19 0.159709 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.231279D-01 - MO Center= -1.3D-01, 1.9D+00, 1.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.341600 2 F px 12 0.313252 2 F px - 7 0.238001 1 C px 3 0.229290 1 C px - 18 -0.209572 2 F pz 14 -0.192170 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.775430D-01 - MO Center= -7.0D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.350249 2 F pz 17 0.343733 2 F py - 14 0.301699 2 F pz 13 0.285926 2 F py - 4 -0.227599 1 C py 8 -0.167747 1 C py - 16 0.154995 2 F px - - Vector 14 Occ=2.000000D+00 E=-5.078504D-01 - MO Center= -1.8D-01, 1.8D+00, 8.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.398266 2 F px 12 0.337212 2 F px - 3 -0.252768 1 C px 18 -0.213578 2 F pz - 24 0.214135 5 H s 22 -0.208770 4 H s - 23 0.189877 5 H s 21 -0.184020 4 H s - 14 -0.180589 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.967669D-01 - MO Center= 1.2D-02, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.312430 2 F pz 17 0.289238 2 F py - 14 -0.266226 2 F pz 5 0.242566 1 C pz - 13 0.238191 2 F py 19 0.219756 3 H s - 16 -0.204517 2 F px 12 -0.173411 2 F px - 20 0.171317 3 H s 9 0.158024 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.630637D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.542947 6 Cl pz 33 0.513551 6 Cl pz - 29 -0.245864 6 Cl pz 35 0.198015 6 Cl px - 31 0.187385 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.627995D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.547189 6 Cl px 31 0.517808 6 Cl px - 27 -0.247858 6 Cl px 37 -0.194731 6 Cl pz - 33 -0.184184 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.570653D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572649 6 Cl py 32 0.547023 6 Cl py - 28 -0.261043 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.780274D-01 - MO Center= -6.2D-02, 1.4D+00, 1.7D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.908929 3 H s 8 0.837569 1 C py - 15 -0.441156 2 F s 17 0.385621 2 F py - 9 -0.371560 1 C pz 4 0.341736 1 C py - 7 -0.328238 1 C px 6 -0.247424 1 C s - 13 0.218062 2 F py 18 0.171197 2 F pz - - Vector 20 Occ=0.000000D+00 E= 3.080195D-01 - MO Center= -2.4D-01, 8.0D-01, -3.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.135751 1 C s 22 -1.275932 4 H s - 24 -1.219286 5 H s 20 -0.625535 3 H s - 8 -0.380118 1 C py 9 -0.331058 1 C pz - 1 -0.168613 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.585366D-01 - MO Center= -3.7D-01, 8.4D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.459979 5 H s 22 1.400616 4 H s - 7 -1.144752 1 C px 9 0.669885 1 C pz - 3 -0.279736 1 C px 5 0.164453 1 C pz - 8 -0.159815 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.832420D-01 - MO Center= 2.6D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.827485 3 H s 9 -1.188309 1 C pz - 7 -0.663674 1 C px 6 -0.637738 1 C s - 24 -0.629760 5 H s 22 -0.594718 4 H s - 8 -0.409317 1 C py 15 0.338872 2 F s - 17 -0.294492 2 F py 5 -0.243023 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.426081D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.741516 6 Cl s 34 -1.598437 6 Cl s - 26 -0.417480 6 Cl s 6 -0.330957 1 C s - 4 -0.249209 1 C py 32 -0.219632 6 Cl py - 36 0.209316 6 Cl py 8 0.179163 1 C py - 20 0.172138 3 H s - - Vector 24 Occ=0.000000D+00 E= 8.661874D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.895870 6 Cl px 35 -0.824133 6 Cl px - 33 -0.724991 6 Cl pz 37 0.667041 6 Cl pz - 7 -0.395900 1 C px 9 0.337837 1 C pz - 27 -0.260671 6 Cl px 21 0.248297 4 H s - 29 0.210947 6 Cl pz 23 -0.201181 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.735980D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.916389 6 Cl pz 37 -0.849987 6 Cl pz - 31 0.741424 6 Cl px 35 -0.686630 6 Cl px - 9 -0.465613 1 C pz 7 -0.349497 1 C px - 29 -0.266094 6 Cl pz 20 0.243343 3 H s - 27 -0.215350 6 Cl px 19 0.200961 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.988651D-01 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.082451 6 Cl py 36 -0.973510 6 Cl py - 4 -0.451108 1 C py 8 0.344714 1 C py - 28 -0.315685 6 Cl py 6 -0.263531 1 C s - 20 0.176048 3 H s 19 0.162575 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.628211D-01 - MO Center= -1.6D-01, 9.4D-01, -1.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.205689 1 C pz 7 0.864032 1 C px - 5 -0.627772 1 C pz 3 -0.471831 1 C px - 19 -0.470284 3 H s 23 0.326186 5 H s - 37 -0.325446 6 Cl pz 33 0.317795 6 Cl pz - 21 0.226677 4 H s 35 -0.222747 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.689836D-01 - MO Center= -5.6D-02, 8.6D-01, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.026664 1 C px 9 -0.777808 1 C pz - 3 -0.590608 1 C px 21 -0.485417 4 H s - 5 0.442939 1 C pz 23 0.428033 5 H s - 35 -0.380284 6 Cl px 31 0.368446 6 Cl px - 37 0.278690 6 Cl pz 33 -0.270878 6 Cl pz - - - center of mass - -------------- - x = 0.22619322 y = 0.22990751 z = 0.42550760 - - moments of inertia (a.u.) - ------------------ - 898.624143317636 92.213272777581 1.121396997816 - 92.213272777581 29.335501026276 -37.234200527007 - 1.121396997816 -37.234200527007 902.899108412143 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.25 1.99 0.38 1.50 1.06 1.32 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.05 - 3 H 1 0.75 0.49 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.638303 0.000000 7.297786 - 1 0 1 0 1.841360 0.000000 9.395078 - 1 0 0 1 -0.714782 0.000000 14.007685 - - 2 2 0 0 -20.472632 0.000000 12.800422 - 2 1 1 0 2.258414 0.000000 -43.051069 - 2 1 0 1 -0.091246 0.000000 2.787331 - 2 0 2 0 -39.646835 0.000000 431.610041 - 2 0 1 1 -0.564739 0.000000 20.290762 - 2 0 0 2 -20.429414 0.000000 14.970689 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.240294 2.222844 0.022798 0.001187 -0.020554 -0.023806 - 2 F -0.141619 4.989435 0.877086 0.022248 0.021893 0.042959 - 3 H 0.808896 1.785494 1.677206 -0.018095 0.030357 0.002525 - 4 H 0.754764 1.752591 -1.744324 0.003448 -0.022552 -0.015780 - 5 H -2.116802 1.347966 -0.051436 -0.007775 -0.022434 -0.006949 - 6 Cl 0.621603 -3.160762 0.358569 -0.001012 0.013290 0.001052 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.73214158630037 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21161350 1.98638746 0.00345174 2.000 - 2 0.09846493 5.08609088 1.30799975 1.720 - 3 0.80375512 1.88730204 1.69945745 1.300 - 4 0.77159043 1.72498564 -1.78180996 1.300 - 5 -2.15428932 1.31775050 -0.05911671 1.300 - 6 0.60599340 -3.03367663 0.35001472 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 168 ) 168 - 2 ( 24, 387 ) 387 - 3 ( 8, 108 ) 108 - 4 ( 10, 152 ) 152 - 5 ( 14, 144 ) 144 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.431 angstrom**2 - molecular volume = 55.067 angstrom**3 - G(cav/disp) = 1.307 kcal/mol ...... end of -cosmo- initialization ...... @@ -132988,291 +91202,272 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.927D+04 #integrals = 1.746D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6832897429 4.61D-03 1.21D-03 284.5 - 2 -595.6832918423 1.05D-04 4.46D-05 284.6 - 3 -595.6832918287 1.78D-05 6.92D-06 284.7 - 4 -595.6832918359 1.26D-06 5.75D-07 284.8 - 5 -595.6832918247 2.00D-06 8.48D-07 284.9 - 6 -595.6832918861 4.75D-07 2.70D-07 284.9 + 1 -595.5704940051 3.92D-07 3.18D-07 290.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6832918861 - (electrostatic) solvation energy = 595.6832918861 (******** kcal/mol) + sol phase energy = -595.5704940051 + (electrostatic) solvation energy = 595.5704940051 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.683291886089 - One-electron energy = -1001.994215137431 - Two-electron energy = 318.810165570613 - Nuclear repulsion energy = 80.922676298447 - COSMO energy = 6.578081382282 + Total SCF energy = -595.570494005118 + One-electron energy = -1012.495534020199 + Two-electron energy = 324.159654208245 + Nuclear repulsion energy = 85.901489313988 + COSMO energy = 6.863896492848 - Time for solution = 0.5s + Time for solution = 0.0s Final eigenvalues ----------------- 1 - 1 -103.9783 - 2 -26.0187 - 3 -11.2448 - 4 -10.3674 - 5 -7.8303 - 6 -7.8300 - 7 -7.8300 - 8 -1.4102 - 9 -0.9628 - 10 -0.9207 - 11 -0.6359 - 12 -0.6018 - 13 -0.5009 - 14 -0.4959 - 15 -0.4677 - 16 -0.3678 - 17 -0.3674 - 18 -0.3565 - 19 0.1914 - 20 0.2993 - 21 0.3514 - 22 0.3681 - 23 0.7414 - 24 0.8563 - 25 0.8614 - 26 0.9183 - 27 0.9577 - 28 0.9593 + 1 -104.0575 + 2 -25.8135 + 3 -11.2233 + 4 -10.4493 + 5 -7.9128 + 6 -7.9102 + 7 -7.9101 + 8 -1.2393 + 9 -1.0732 + 10 -0.9352 + 11 -0.6998 + 12 -0.5509 + 13 -0.4448 + 14 -0.4258 + 15 -0.4141 + 16 -0.3495 + 17 -0.3490 + 18 -0.3299 + 19 0.1247 + 20 0.2588 + 21 0.3916 + 22 0.4282 + 23 0.7326 + 24 0.8141 + 25 0.8441 + 26 0.8828 + 27 0.9311 + 28 1.0489 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.410161D+00 - MO Center= 4.9D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.239271D+00 + MO Center= 2.3D-01, 2.5D+00, 1.4D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.798994 2 F s 10 -0.250095 2 F s - 11 0.237643 2 F s + 15 0.826579 2 F s 10 -0.252977 2 F s + 11 0.229678 2 F s - Vector 9 Occ=2.000000D+00 E=-9.628383D-01 - MO Center= 1.7D-01, -6.8D-01, 1.3D-01, r^2= 2.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.073208D+00 + MO Center= 1.2D-01, -3.6D-01, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.446617 6 Cl s 34 0.438522 6 Cl s - 26 -0.371153 6 Cl s 6 0.338455 1 C s + 30 0.456632 6 Cl s 6 0.382068 1 C s + 34 0.378961 6 Cl s 26 -0.366941 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.206865D-01 - MO Center= 5.1D-02, 1.1D-01, 8.3D-02, r^2= 2.8D+00 + Vector 10 Occ=2.000000D+00 E=-9.352492D-01 + MO Center= -2.4D-02, 7.4D-02, -1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.492487 1 C s 34 -0.357803 6 Cl s - 30 -0.328547 6 Cl s 26 0.280662 6 Cl s - 2 0.184038 1 C s 1 -0.169762 1 C s - 15 -0.150128 2 F s + 6 0.523444 1 C s 34 -0.386705 6 Cl s + 30 -0.351505 6 Cl s 26 0.291821 6 Cl s + 2 0.177354 1 C s 1 -0.171233 1 C s - Vector 11 Occ=2.000000D+00 E=-6.358727D-01 - MO Center= -1.8D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.997656D-01 + MO Center= -2.7D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.316449 1 C pz 9 0.235612 1 C pz - 19 0.223660 3 H s 17 -0.206540 2 F py - 13 -0.183335 2 F py 3 0.180052 1 C px - 20 0.153428 3 H s + 3 0.308661 1 C px 7 0.276546 1 C px + 5 -0.261658 1 C pz 21 0.239096 4 H s + 9 -0.236339 1 C pz 23 -0.204710 5 H s - Vector 12 Occ=2.000000D+00 E=-6.018355D-01 - MO Center= -1.9D-01, 1.1D+00, -1.0D-01, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-5.508662D-01 + MO Center= -2.0D-01, 5.2D-01, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.321170 1 C px 7 0.266826 1 C px - 21 0.209765 4 H s 23 -0.209664 5 H s - 5 -0.188599 1 C pz 16 0.158078 2 F px - 9 -0.156999 1 C pz 22 0.152006 4 H s - 24 -0.152562 5 H s + 4 0.305720 1 C py 8 0.266876 1 C py + 19 0.230431 3 H s 20 0.187203 3 H s + 5 0.169505 1 C pz 33 0.153593 6 Cl pz - Vector 13 Occ=2.000000D+00 E=-5.008769D-01 - MO Center= 3.9D-02, 2.4D+00, 6.1D-01, r^2= 1.1D+00 + Vector 13 Occ=2.000000D+00 E=-4.448123D-01 + MO Center= 2.1D-01, -6.5D-01, 3.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.499524 2 F pz 14 0.424884 2 F pz - 16 0.267963 2 F px 12 0.228244 2 F px - 8 -0.155371 1 C py + 32 0.461651 6 Cl py 36 0.412914 6 Cl py + 33 -0.221224 6 Cl pz 28 -0.218151 6 Cl py + 37 -0.187986 6 Cl pz 9 0.162199 1 C pz - Vector 14 Occ=2.000000D+00 E=-4.958647D-01 - MO Center= 1.1D-02, 2.5D+00, 5.7D-01, r^2= 1.0D+00 + Vector 14 Occ=2.000000D+00 E=-4.258100D-01 + MO Center= 3.8D-01, -9.1D-01, 5.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.511341 2 F px 12 0.435021 2 F px - 18 -0.283524 2 F pz 14 -0.241096 2 F pz + 31 0.389543 6 Cl px 33 -0.385311 6 Cl pz + 35 0.369135 6 Cl px 37 -0.362386 6 Cl pz + 32 -0.201391 6 Cl py 36 -0.192135 6 Cl py + 27 -0.181836 6 Cl px 29 0.179698 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.677171D-01 - MO Center= 6.9D-02, 1.9D+00, 5.2D-01, r^2= 2.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.140727D-01 + MO Center= 2.8D-01, -6.3D-01, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.482217 2 F py 13 0.400513 2 F py - 8 -0.181492 1 C py 5 0.154290 1 C pz + 31 0.409418 6 Cl px 35 0.388016 6 Cl px + 33 0.301660 6 Cl pz 37 0.280347 6 Cl pz + 32 0.200574 6 Cl py 36 0.192113 6 Cl py + 27 -0.190863 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.677652D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.495131D-01 + MO Center= 2.3D-01, 2.5D+00, 1.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.514299 6 Cl pz 33 0.489784 6 Cl pz - 35 0.266163 6 Cl px 31 0.253292 6 Cl px - 29 -0.234129 6 Cl pz + 16 0.607058 2 F px 12 0.481602 2 F px + 18 -0.187478 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.674104D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.489629D-01 + MO Center= 2.3D-01, 2.5D+00, 1.4D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.514664 6 Cl px 31 0.490515 6 Cl px - 37 -0.262319 6 Cl pz 33 -0.250041 6 Cl pz - 27 -0.234410 6 Cl px + 17 0.515048 2 F py 13 0.408412 2 F py + 18 -0.331740 2 F pz 14 -0.263656 2 F pz + 16 -0.194864 2 F px 12 -0.154767 2 F px - Vector 18 Occ=2.000000D+00 E=-3.565474D-01 - MO Center= 3.0D-01, -1.2D+00, 2.4D-01, r^2= 2.7D+00 + Vector 18 Occ=2.000000D+00 E=-3.298968D-01 + MO Center= 1.7D-01, 2.3D+00, 1.2D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.562096 6 Cl py 32 0.527860 6 Cl py - 28 -0.252324 6 Cl py 17 -0.187128 2 F py + 18 0.471034 2 F pz 14 0.382640 2 F pz + 17 0.338950 2 F py 20 -0.319889 3 H s + 6 0.285440 1 C s 13 0.276452 2 F py + 8 0.215389 1 C py 9 0.169770 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.914259D-01 - MO Center= -9.9D-02, 1.3D+00, 9.6D-02, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.246679D-01 + MO Center= -1.8D-01, 2.1D-01, -3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.696502 1 C py 4 0.413999 1 C py - 17 0.355644 2 F py 15 -0.293028 2 F s - 13 0.226874 2 F py 20 0.220756 3 H s - 18 0.199567 2 F pz 7 -0.160026 1 C px - 6 0.156051 1 C s 36 0.153988 6 Cl py + 9 -0.563479 1 C pz 8 0.522585 1 C py + 36 0.445493 6 Cl py 7 -0.408356 1 C px + 37 -0.373418 6 Cl pz 34 0.323816 6 Cl s + 6 -0.267117 1 C s 4 0.245099 1 C py + 5 -0.229770 1 C pz 32 0.214840 6 Cl py - Vector 20 Occ=0.000000D+00 E= 2.993023D-01 - MO Center= -2.3D-01, 8.0D-01, -2.5D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 2.587500D-01 + MO Center= -4.6D-01, 3.9D-01, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.151972 1 C s 24 -1.204909 5 H s - 22 -1.196734 4 H s 20 -0.780652 3 H s - 8 -0.358925 1 C py 9 -0.220216 1 C pz - 1 -0.161418 1 C s + 6 1.805329 1 C s 24 -1.250424 5 H s + 22 -1.103539 4 H s 8 -0.336773 1 C py - Vector 21 Occ=0.000000D+00 E= 3.513502D-01 - MO Center= -3.5D-01, 8.1D-01, -4.6D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.916155D-01 + MO Center= -2.4D-01, 3.9D-01, -8.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.477132 4 H s 24 -1.468098 5 H s - 7 -1.179145 1 C px 9 0.696822 1 C pz - 3 -0.270578 1 C px 5 0.159991 1 C pz - 8 -0.158936 1 C py + 22 2.240020 4 H s 24 -1.975444 5 H s + 7 -1.573437 1 C px 9 1.209124 1 C pz + 3 -0.247228 1 C px 6 -0.241461 1 C s + 5 0.179902 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.681186D-01 - MO Center= 3.1D-01, 9.6D-01, 6.9D-01, r^2= 2.5D+00 + Vector 22 Occ=0.000000D+00 E= 4.281726D-01 + MO Center= -1.2D-01, 1.2D+00, -9.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.044200 3 H s 9 -1.316405 1 C pz - 7 -0.748362 1 C px 22 -0.709153 4 H s - 24 -0.712622 5 H s 6 -0.488903 1 C s - 5 -0.238466 1 C pz 8 -0.212030 1 C py + 20 2.005804 3 H s 6 -1.477312 1 C s + 8 -0.892741 1 C py 9 -0.746501 1 C pz + 24 0.268857 5 H s 30 -0.255160 6 Cl s + 15 -0.245739 2 F s 18 0.229987 2 F pz + 4 -0.209021 1 C py 34 0.206665 6 Cl s - Vector 23 Occ=0.000000D+00 E= 7.414187D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.325525D-01 + MO Center= 5.5D-01, -1.2D+00, 7.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.749123 6 Cl s 34 -1.601557 6 Cl s - 26 -0.419724 6 Cl s 6 -0.270091 1 C s - 32 -0.257813 6 Cl py 36 0.249731 6 Cl py - 4 -0.201767 1 C py + 30 1.643913 6 Cl s 34 -1.578441 6 Cl s + 32 -0.412618 6 Cl py 26 -0.378613 6 Cl s + 36 0.330292 6 Cl py 20 0.304686 3 H s + 33 0.257240 6 Cl pz 6 -0.244999 1 C s + 31 0.213734 6 Cl px 37 -0.204699 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.563381D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.141070D-01 + MO Center= 2.5D-01, -6.5D-01, 3.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.849363 6 Cl px 35 -0.771848 6 Cl px - 33 -0.708012 6 Cl pz 37 0.643812 6 Cl pz - 7 -0.476631 1 C px 9 0.421236 1 C pz - 21 0.283234 4 H s 27 -0.247768 6 Cl px - 23 -0.227411 5 H s 3 0.208039 1 C px + 33 0.780148 6 Cl pz 37 -0.731095 6 Cl pz + 32 0.631863 6 Cl py 36 -0.552521 6 Cl py + 31 0.454147 6 Cl px 35 -0.416641 6 Cl px + 9 -0.246067 1 C pz 5 0.234895 1 C pz + 19 0.226802 3 H s 29 -0.225746 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.613562D-01 - MO Center= 2.2D-01, -1.1D+00, 9.0D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.440789D-01 + MO Center= 3.9D-01, -9.5D-01, 6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.869673 6 Cl pz 37 -0.795943 6 Cl pz - 31 0.704069 6 Cl px 35 -0.644584 6 Cl px - 9 -0.583286 1 C pz 7 -0.450269 1 C px - 20 0.274568 3 H s 19 0.258889 3 H s - 29 -0.253278 6 Cl pz 27 -0.205040 6 Cl px + 31 1.025550 6 Cl px 35 -1.021745 6 Cl px + 37 0.685287 6 Cl pz 33 -0.674375 6 Cl pz + 24 -0.345891 5 H s 27 -0.291834 6 Cl px + 22 0.223968 4 H s 29 0.192260 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 9.182909D-01 - MO Center= 2.5D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+00 + Vector 26 Occ=0.000000D+00 E= 8.828063D-01 + MO Center= 1.3D-01, -3.1D-01, 2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.137599 6 Cl py 36 -1.062332 6 Cl py - 28 -0.328719 6 Cl py 4 -0.265600 1 C py - 6 -0.214452 1 C s 19 0.201677 3 H s - 21 0.201111 4 H s 23 0.198783 5 H s - 30 0.187616 6 Cl s 31 -0.188402 6 Cl px + 36 1.209791 6 Cl py 34 1.027507 6 Cl s + 32 -0.910268 6 Cl py 9 -0.767666 1 C pz + 30 -0.722780 6 Cl s 5 0.455040 1 C pz + 8 0.451795 1 C py 37 -0.449055 6 Cl pz + 35 -0.428650 6 Cl px 20 -0.371431 3 H s - Vector 27 Occ=0.000000D+00 E= 9.576953D-01 - MO Center= 4.1D-02, 6.2D-01, -8.4D-02, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.310891D-01 + MO Center= -2.2D-01, -8.5D-03, -4.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.293941 1 C px 3 -0.714077 1 C px - 35 -0.528364 6 Cl px 31 0.507555 6 Cl px - 23 0.499033 5 H s 9 0.479216 1 C pz - 19 -0.299057 3 H s 5 -0.226710 1 C pz - 24 0.172941 5 H s 36 -0.168555 6 Cl py + 8 1.075656 1 C py 34 0.808215 6 Cl s + 37 -0.774910 6 Cl pz 30 -0.575979 6 Cl s + 4 -0.571997 1 C py 33 0.520500 6 Cl pz + 35 -0.516858 6 Cl px 19 -0.461295 3 H s + 22 -0.426762 4 H s 7 0.369585 1 C px - Vector 28 Occ=0.000000D+00 E= 9.592522D-01 - MO Center= -1.7D-01, 5.8D-01, 7.1D-02, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 1.048911D+00 + MO Center= -3.5D-01, 5.1D-01, -5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.331845 1 C pz 5 -0.703408 1 C pz - 37 -0.540182 6 Cl pz 33 0.516881 6 Cl pz - 21 0.507042 4 H s 7 -0.303847 1 C px - 19 -0.275007 3 H s 35 0.202028 6 Cl px - 31 -0.188949 6 Cl px 4 0.176698 1 C py + 8 -0.743265 1 C py 4 0.699079 1 C py + 7 0.517502 1 C px 6 -0.513839 1 C s + 3 -0.506494 1 C px 5 -0.467351 1 C pz + 32 -0.388549 6 Cl py 36 0.360008 6 Cl py + 30 -0.331304 6 Cl s 33 0.316744 6 Cl pz center of mass -------------- - x = 0.28900598 y = 0.28045322 z = 0.53613524 + x = 0.36508295 y = 0.62197671 z = 1.08008148 moments of inertia (a.u.) ------------------ - 886.613983378757 65.398757867751 0.715252656443 - 65.398757867751 36.800110882141 -79.022939452127 - 0.715252656443 -79.022939452127 877.271978336159 + 656.555304504341 32.668301874630 -32.769525541125 + 32.668301874630 150.988466905990 -100.919059110434 + -32.769525541125 -100.919059110434 553.915146772117 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.27 - 5 H 1 0.75 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 + 1 C 6 6.78 1.99 0.40 1.53 1.18 1.69 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.62 0.47 0.15 + 5 H 1 0.60 0.45 0.15 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.63 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -133281,19 +91476,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.735229 0.000000 9.339447 - 1 0 1 0 1.155670 0.000000 11.050678 - 1 0 0 1 -1.035984 0.000000 17.601489 + 1 1 0 0 -0.981850 0.000000 11.237354 + 1 0 1 0 -2.476284 0.000000 22.089594 + 1 0 0 1 -3.276118 0.000000 34.048143 - 2 2 0 0 -20.144832 0.000000 12.481152 - 2 1 1 0 1.618594 0.000000 -29.258365 - 2 1 0 1 -0.203502 0.000000 4.879033 - 2 0 2 0 -41.824117 0.000000 421.217542 - 2 0 1 1 -2.269985 0.000000 41.919346 - 2 0 0 2 -20.660974 0.000000 23.547014 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.471690 0.000000 19.111764 + 2 1 1 0 -1.362850 0.000000 -9.481134 + 2 1 0 1 -2.571712 0.000000 28.115848 + 2 0 2 0 -40.505753 0.000000 269.540938 + 2 0 1 1 -10.517282 0.000000 67.084752 + 2 0 0 2 -26.195691 0.000000 102.474557 NWChem Gradients Module ----------------------- @@ -133310,42 +91502,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.211614 1.986387 0.003452 -0.009246 -0.048522 -0.028450 - 2 F 0.098465 5.086091 1.308000 0.023377 0.030691 0.048076 - 3 H 0.803755 1.887302 1.699457 -0.006315 0.040706 -0.001293 - 4 H 0.771590 1.724986 -1.781810 0.001595 -0.018282 -0.012572 - 5 H -2.154289 1.317751 -0.059117 -0.008409 -0.019351 -0.007472 - 6 Cl 0.605993 -3.033677 0.350015 -0.001002 0.014758 0.001711 + 1 C -0.626304 0.997185 -1.218683 -0.019008 -0.018432 -0.104987 + 2 F 0.431945 4.717960 2.663246 0.000795 0.001583 0.006728 + 3 H -0.153405 2.572531 -0.064411 -0.023468 -0.027750 -0.023354 + 4 H 0.806847 0.965855 -2.472181 -0.008436 0.020167 0.077548 + 5 H -2.224535 0.728776 -0.102837 0.066993 0.017963 0.048137 + 6 Cl 0.745810 -1.801313 1.178262 -0.016876 0.006470 -0.004072 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.68329188608948 - neb: running bead 5 + neb: finished bead 3 + neb: final energy -595.57049400511755 + neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58435854 0.92956153 -1.17337098 2.000 + 2 1.10133211 6.08372071 3.36540647 1.720 + 3 -0.29050716 2.79062559 0.09374785 1.300 + 4 0.79529016 0.99184408 -2.67603508 1.300 + 5 -2.67606712 0.71197583 -0.71998877 1.300 + 6 1.00386253 -2.68307875 1.52152749 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 118.344 angstrom**2 + molecular volume = 72.056 angstrom**3 + G(cav/disp) = 1.452 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -133354,31 +91572,852 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 290.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 290.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5604878625 5.49D-07 4.76D-07 290.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5604878625 + (electrostatic) solvation energy = 595.5604878625 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.560487862537 + One-electron energy = -977.026313796523 + Two-electron energy = 306.633021332235 + Nuclear repulsion energy = 68.506414154846 + COSMO energy = 6.326390446904 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0492 + 2 -25.7703 + 3 -11.3227 + 4 -10.4369 + 5 -7.9001 + 6 -7.8986 + 7 -7.8986 + 8 -1.2079 + 9 -1.0120 + 10 -0.9511 + 11 -0.6767 + 12 -0.5603 + 13 -0.4196 + 14 -0.4146 + 15 -0.4133 + 16 -0.3182 + 17 -0.3181 + 18 -0.3117 + 19 0.0348 + 20 0.2380 + 21 0.2799 + 22 0.3438 + 23 0.7144 + 24 0.8013 + 25 0.8163 + 26 0.8727 + 27 0.9450 + 28 1.0070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.207919D+00 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840235 2 F s 10 -0.254267 2 F s + 11 0.226291 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.012035D+00 + MO Center= 3.5D-01, -9.8D-01, 5.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.512250 6 Cl s 34 0.468364 6 Cl s + 26 -0.414768 6 Cl s 6 0.280834 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.511228D-01 + MO Center= -1.4D-01, 2.0D-01, -3.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.563385 1 C s 34 -0.274882 6 Cl s + 30 -0.261065 6 Cl s 26 0.219145 6 Cl s + 2 0.207433 1 C s 1 -0.189066 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.766523D-01 + MO Center= -3.4D-01, 4.8D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.342536 1 C px 7 0.285963 1 C px + 5 -0.236740 1 C pz 21 0.237624 4 H s + 23 -0.201808 5 H s 9 -0.194970 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.602833D-01 + MO Center= -3.4D-01, 7.1D-01, -4.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.290149 1 C py 8 0.256332 1 C py + 19 0.244818 3 H s 5 0.230759 1 C pz + 20 0.225772 3 H s 9 0.195595 1 C pz + 3 0.165943 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.195549D-01 + MO Center= 4.0D-01, -1.1D+00, 5.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442110 6 Cl py 36 0.430882 6 Cl py + 33 -0.230815 6 Cl pz 37 -0.225116 6 Cl pz + 28 -0.210303 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.145808D-01 + MO Center= 5.3D-01, -1.4D+00, 8.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.471843 6 Cl px 35 0.451799 6 Cl px + 33 -0.333506 6 Cl pz 37 -0.318946 6 Cl pz + 27 -0.221203 6 Cl px 29 0.156289 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.133462D-01 + MO Center= 5.2D-01, -1.4D+00, 7.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.383250 6 Cl pz 37 0.367452 6 Cl pz + 31 0.307982 6 Cl px 32 0.302181 6 Cl py + 35 0.295250 6 Cl px 36 0.287420 6 Cl py + 29 -0.179898 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.181996D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.617464 2 F px 12 0.482237 2 F px + 18 -0.151340 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.181291D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.464168 2 F py 18 -0.453674 2 F pz + 13 0.362541 2 F py 14 -0.354319 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.117238D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.432132 2 F pz 17 0.427585 2 F py + 14 0.335309 2 F pz 13 0.331908 2 F py + 20 -0.214427 3 H s 16 0.197254 2 F px + 6 0.155059 1 C s 12 0.153161 2 F px + + Vector 19 Occ=0.000000D+00 E= 3.478678D-02 + MO Center= -1.2D-01, 9.0D-02, -3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.484169 1 C py 9 -0.416426 1 C pz + 6 -0.337929 1 C s 36 0.291319 6 Cl py + 4 0.281283 1 C py 7 -0.267374 1 C px + 5 -0.240562 1 C pz 37 -0.212010 6 Cl pz + 32 0.204786 6 Cl py 3 -0.154253 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.379993D-01 + MO Center= -6.9D-01, 4.3D-01, -7.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.561327 1 C s 24 -1.240583 5 H s + 22 -0.996253 4 H s 9 -0.368949 1 C pz + 7 -0.350953 1 C px + + Vector 21 Occ=0.000000D+00 E= 2.799040D-01 + MO Center= -1.6D-01, 1.3D+00, -3.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.602336 3 H s 6 -1.013517 1 C s + 8 -0.797369 1 C py 9 -0.486119 1 C pz + 4 -0.244662 1 C py 7 -0.221896 1 C px + 22 0.152515 4 H s + + Vector 22 Occ=0.000000D+00 E= 3.437555D-01 + MO Center= -3.0D-01, 4.6D-01, -1.1D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.845064 4 H s 24 -1.448368 5 H s + 7 -1.322583 1 C px 9 0.888426 1 C pz + 3 -0.280192 1 C px 6 -0.220160 1 C s + 5 0.182368 1 C pz 20 -0.151747 3 H s + + Vector 23 Occ=0.000000D+00 E= 7.143505D-01 + MO Center= 5.8D-01, -1.6D+00, 8.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.758703 6 Cl s 34 -1.643067 6 Cl s + 26 -0.413464 6 Cl s 32 -0.234463 6 Cl py + 36 0.204549 6 Cl py 4 -0.175510 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.012683D-01 + MO Center= 2.6D-01, -8.7D-01, 3.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.828633 6 Cl pz 37 -0.760564 6 Cl pz + 32 0.524895 6 Cl py 36 -0.464176 6 Cl py + 9 -0.409150 1 C pz 5 0.344646 1 C pz + 31 0.312633 6 Cl px 35 -0.289670 6 Cl px + 29 -0.241089 6 Cl pz 4 0.231810 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.163317D-01 + MO Center= 4.7D-01, -1.2D+00, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.045063 6 Cl px 35 -0.962527 6 Cl px + 33 -0.500171 6 Cl pz 37 0.466361 6 Cl pz + 7 -0.457521 1 C px 27 -0.302984 6 Cl px + 9 0.267769 1 C pz 22 0.199124 4 H s + 24 -0.192728 5 H s 21 0.190377 4 H s + + Vector 26 Occ=0.000000D+00 E= 8.726679D-01 + MO Center= 1.9D-01, -7.7D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.056639 6 Cl py 32 1.012081 6 Cl py + 9 0.498928 1 C pz 21 0.384862 4 H s + 23 0.351505 5 H s 34 -0.349865 6 Cl s + 30 0.296720 6 Cl s 28 -0.287172 6 Cl py + 35 0.286250 6 Cl px 31 -0.266508 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.449788D-01 + MO Center= -1.4D-02, -3.8D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.711262 6 Cl pz 33 0.688863 6 Cl pz + 9 0.610267 1 C pz 5 -0.598179 1 C pz + 8 0.464935 1 C py 35 -0.425463 6 Cl px + 31 0.410307 6 Cl px 3 -0.392039 1 C px + 7 0.375485 1 C px 19 -0.304481 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.006975D+00 + MO Center= -2.7D-01, 5.1D-01, -6.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.137522 1 C py 4 -0.902195 1 C py + 9 -0.467809 1 C pz 7 0.433805 1 C px + 5 0.376138 1 C pz 19 -0.365564 3 H s + 34 0.358285 6 Cl s 6 0.297966 1 C s + 21 -0.286250 4 H s 32 0.263344 6 Cl py + + + center of mass + -------------- + x = 0.67874180 y = 0.54269808 z = 1.44562673 + + moments of inertia (a.u.) + ------------------ + 1130.520947918359 0.767052784961 -64.131139098999 + 0.767052784961 214.757846936694 -176.078349267333 + -64.131139098999 -176.078349267333 992.838057026229 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.42 1.99 0.41 1.36 1.16 1.50 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.48 + 3 H 1 0.71 0.40 0.31 + 4 H 1 0.63 0.45 0.18 + 5 H 1 0.63 0.42 0.21 + 6 Cl 17 17.66 2.00 1.96 5.91 1.08 2.92 0.95 2.84 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.186316 0.000000 21.300217 + 1 0 1 0 -3.202599 0.000000 19.212962 + 1 0 0 1 -4.960556 0.000000 45.812124 + + 2 2 0 0 -20.143282 0.000000 37.975037 + 2 1 1 0 -5.382953 0.000000 9.326884 + 2 1 0 1 -4.780946 0.000000 63.209043 + 2 0 2 0 -58.647346 0.000000 469.949180 + 2 0 1 1 -18.101675 0.000000 105.417778 + 2 0 0 2 -30.866880 0.000000 157.238559 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.584359 0.929562 -1.173371 0.020368 -0.075537 -0.087689 + 2 F 1.101332 6.083721 3.365406 0.004860 0.010013 0.010785 + 3 H -0.290507 2.790626 0.093748 -0.017312 0.049721 0.014149 + 4 H 0.795290 0.991844 -2.676035 0.015848 0.023414 0.004969 + 5 H -2.676067 0.711976 -0.719989 -0.036663 0.027260 0.033741 + 6 Cl 1.003863 -2.683079 1.521527 0.012900 -0.034871 0.024046 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.56048786253746 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18305079 1.70771574 -0.01688172 2.000 - 2 0.31324587 5.17702416 1.69734360 1.720 - 3 0.78339756 2.04261881 1.69905275 1.300 - 4 0.78310886 1.71054571 -1.80003750 1.300 - 5 -2.17202703 1.30238988 -0.05968442 1.300 - 6 0.58727020 -2.90730178 0.33895046 2.050 + 1 -0.51440688 0.88437415 -1.02671378 2.000 + 2 1.00642300 7.42919607 3.46553962 1.720 + 3 -0.02781680 3.00715238 0.41867529 1.300 + 4 0.75059544 0.99638408 -2.71010993 1.300 + 5 -2.72492584 0.39983065 -1.93399639 1.300 + 6 0.98416544 -3.04917999 1.49066302 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 19, 154 ) 154 - 2 ( 24, 414 ) 414 - 3 ( 8, 93 ) 93 - 4 ( 12, 158 ) 158 - 5 ( 14, 144 ) 144 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.024 angstrom**2 - molecular volume = 54.709 angstrom**3 - G(cav/disp) = 1.305 kcal/mol + 1 ( 20, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 18, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 18, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 131 + molecular surface = 128.119 angstrom**2 + molecular volume = 77.161 angstrom**3 + G(cav/disp) = 1.501 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 290.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 290.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5018621611 3.59D-07 2.80D-07 290.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5018621611 + (electrostatic) solvation energy = 595.5018621611 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.501862161086 + One-electron energy = -963.818780555508 + Two-electron energy = 300.142809654094 + Nuclear repulsion energy = 62.204936457375 + COSMO energy = 5.969172282952 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0541 + 2 -25.7554 + 3 -11.3523 + 4 -10.4415 + 5 -7.9046 + 6 -7.9031 + 7 -7.9031 + 8 -1.1995 + 9 -1.0073 + 10 -0.9233 + 11 -0.5826 + 12 -0.5633 + 13 -0.4193 + 14 -0.4168 + 15 -0.4163 + 16 -0.3089 + 17 -0.3088 + 18 -0.3064 + 19 0.0112 + 20 0.1867 + 21 0.2524 + 22 0.2961 + 23 0.7111 + 24 0.7991 + 25 0.8149 + 26 0.8929 + 27 0.9473 + 28 1.0230 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.199522D+00 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842455 2 F s 10 -0.254354 2 F s + 11 0.224990 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.007278D+00 + MO Center= 4.6D-01, -1.4D+00, 6.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.555832 6 Cl s 34 0.514920 6 Cl s + 26 -0.451115 6 Cl s 6 0.165902 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.232908D-01 + MO Center= -1.7D-01, 3.9D-01, -6.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619977 1 C s 2 0.215642 1 C s + 1 -0.201844 1 C s 34 -0.166476 6 Cl s + 21 0.164573 4 H s 30 -0.154602 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-5.825696D-01 + MO Center= -4.4D-01, 4.1D-01, -7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.366979 1 C px 7 0.307864 1 C px + 21 0.224413 4 H s 23 -0.194992 5 H s + 24 -0.189787 5 H s 22 0.180759 4 H s + 5 -0.168431 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.633350D-01 + MO Center= -2.4D-01, 7.9D-01, -3.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.292710 1 C pz 9 0.271019 1 C pz + 20 0.231961 3 H s 4 0.219424 1 C py + 19 0.220321 3 H s 8 0.216608 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.192698D-01 + MO Center= 4.1D-01, -1.3D+00, 6.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.417888 6 Cl pz 37 0.405048 6 Cl pz + 32 -0.296861 6 Cl py 36 -0.293286 6 Cl py + 29 -0.197720 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.168382D-01 + MO Center= 5.1D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.565932 6 Cl px 35 0.539181 6 Cl px + 27 -0.265141 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.162623D-01 + MO Center= 5.0D-01, -1.5D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.423137 6 Cl py 36 0.405918 6 Cl py + 33 0.376574 6 Cl pz 37 0.355689 6 Cl pz + 28 -0.199169 6 Cl py 29 -0.175560 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.088516D-01 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.606920 2 F px 12 0.470657 2 F px + 17 -0.200843 2 F py 13 -0.155878 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.088027D-01 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.537330 2 F pz 14 0.416689 2 F pz + 17 -0.302270 2 F py 13 -0.234526 2 F py + 16 -0.209282 2 F px 12 -0.162338 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.064075D-01 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.538432 2 F py 13 0.415717 2 F py + 18 0.344846 2 F pz 14 0.266071 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.116038D-02 + MO Center= -1.1D-01, 1.3D-02, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.490451 1 C s 8 -0.467152 1 C py + 9 0.332329 1 C pz 4 -0.291159 1 C py + 36 -0.287685 6 Cl py 32 -0.216207 6 Cl py + 5 0.213441 1 C pz 37 0.181193 6 Cl pz + 20 -0.177531 3 H s 24 -0.160635 5 H s + + Vector 20 Occ=0.000000D+00 E= 1.866573D-01 + MO Center= -4.1D-01, 1.0D+00, -2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.086441 1 C s 20 -1.026773 3 H s + 24 -0.704166 5 H s 8 0.536467 1 C py + 7 -0.287557 1 C px 4 0.214092 1 C py + 22 -0.197229 4 H s + + Vector 21 Occ=0.000000D+00 E= 2.523979D-01 + MO Center= -8.9D-01, 5.7D-01, -6.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.278485 5 H s 20 -0.776942 3 H s + 7 0.737710 1 C px 9 0.567120 1 C pz + 8 0.499575 1 C py 6 -0.386453 1 C s + 3 0.245225 1 C px 5 0.185636 1 C pz + 4 0.172773 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.961117D-01 + MO Center= 3.4D-01, 5.2D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.875311 4 H s 6 -1.086204 1 C s + 9 0.843347 1 C pz 7 -0.723427 1 C px + 5 0.213826 1 C pz 3 -0.191977 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.111052D-01 + MO Center= 5.8D-01, -1.8D+00, 8.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.760609 6 Cl s 34 -1.640591 6 Cl s + 26 -0.414528 6 Cl s 32 -0.233330 6 Cl py + 36 0.211114 6 Cl py 4 -0.173829 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.991419D-01 + MO Center= 3.2D-01, -1.1D+00, 4.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.819551 6 Cl px 35 -0.745806 6 Cl px + 33 -0.675986 6 Cl pz 37 0.620306 6 Cl pz + 7 -0.386132 1 C px 9 0.371022 1 C pz + 3 0.307049 1 C px 21 0.295855 4 H s + 5 -0.259573 1 C pz 27 -0.238400 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.149396D-01 + MO Center= 4.5D-01, -1.4D+00, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.716605 6 Cl pz 32 0.672207 6 Cl py + 37 -0.670437 6 Cl pz 31 0.649068 6 Cl px + 36 -0.624571 6 Cl py 35 -0.607156 6 Cl px + 29 -0.207222 6 Cl pz 28 -0.194506 6 Cl py + 9 -0.187868 1 C pz 27 -0.187683 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.928838D-01 + MO Center= 3.9D-01, -1.2D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.970068 6 Cl py 36 -0.974464 6 Cl py + 33 -0.525425 6 Cl pz 37 0.524520 6 Cl pz + 35 0.407266 6 Cl px 31 -0.404234 6 Cl px + 34 -0.363991 6 Cl s 30 0.351394 6 Cl s + 28 -0.276438 6 Cl py 21 0.207679 4 H s + + Vector 27 Occ=0.000000D+00 E= 9.473087D-01 + MO Center= -1.6D-01, -6.8D-02, -6.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.911441 1 C pz 7 0.862798 1 C px + 5 0.577845 1 C pz 3 -0.528485 1 C px + 35 -0.509015 6 Cl px 21 -0.477011 4 H s + 31 0.454926 6 Cl px 37 0.455966 6 Cl pz + 33 -0.436897 6 Cl pz 6 0.258444 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.023018D+00 + MO Center= -3.0D-01, 6.6D-01, -6.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.722173 1 C pz 7 0.717641 1 C px + 8 -0.662934 1 C py 4 0.641692 1 C py + 3 -0.592581 1 C px 34 -0.546839 6 Cl s + 5 -0.501863 1 C pz 30 0.399304 6 Cl s + 23 0.346989 5 H s 36 -0.329216 6 Cl py + + + center of mass + -------------- + x = 0.65726029 y = 0.71845649 z = 1.46958043 + + moments of inertia (a.u.) + ------------------ + 1538.624581592885 1.354593003093 -60.513205897307 + 1.354593003093 215.412056423431 -244.221862264926 + -60.513205897307 -244.221862264926 1392.287169968209 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.35 1.99 0.39 1.25 1.22 1.51 + 2 F 9 9.98 1.98 0.41 2.48 1.61 3.50 + 3 H 1 0.68 0.31 0.37 + 4 H 1 0.67 0.45 0.22 + 5 H 1 0.67 0.35 0.32 + 6 Cl 17 17.65 2.00 1.96 5.91 1.09 2.91 0.95 2.84 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.024849 0.000000 20.700031 + 1 0 1 0 -4.453361 0.000000 24.736317 + 1 0 0 1 -5.279262 0.000000 46.145414 + + 2 2 0 0 -20.472951 0.000000 35.158947 + 2 1 1 0 -5.598126 0.000000 13.122119 + 2 1 0 1 -3.302606 0.000000 62.723239 + 2 0 2 0 -77.995480 0.000000 669.682382 + 2 0 1 1 -23.186219 0.000000 146.782907 + 2 0 0 2 -31.189673 0.000000 163.450154 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.514407 0.884374 -1.026714 0.033295 -0.068625 0.015319 + 2 F 1.006423 7.429196 3.465540 0.000653 0.006404 0.005064 + 3 H -0.027817 3.007152 0.418675 0.022738 0.086902 0.035378 + 4 H 0.750595 0.996384 -2.710110 0.002550 0.020591 -0.028535 + 5 H -2.724926 0.399831 -1.933996 -0.074043 -0.006442 -0.052747 + 6 Cl 0.984165 -3.049180 1.490663 0.014808 -0.038831 0.025522 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.50186216108625 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.56990943 0.85905949 -1.20359472 2.000 + 2 1.57154885 8.56133782 4.10152139 1.720 + 3 0.22972742 3.41906037 0.61798025 1.300 + 4 0.75092029 0.99633551 -2.70934431 1.300 + 5 -3.09667959 -0.06094840 -2.34324549 1.300 + 6 1.51020568 -4.00689515 1.73816081 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 143 + molecular surface = 142.632 angstrom**2 + molecular volume = 85.695 angstrom**3 + G(cav/disp) = 1.573 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -133436,287 +92475,270 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.758D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6455753026 3.95D-03 1.06D-03 285.5 - 2 -595.6455781819 1.43D-04 1.07D-04 285.6 - 3 -595.6455786013 2.04D-05 1.57D-05 285.7 - 4 -595.6455785048 1.22D-06 8.40D-07 285.8 - 5 -595.6455785637 1.20D-06 6.49D-07 285.8 - 6 -595.6455784598 9.67D-07 4.76D-07 285.9 + 1 -595.3535174418 4.68D-07 3.16D-07 291.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6455784598 - (electrostatic) solvation energy = 595.6455784598 (******** kcal/mol) + sol phase energy = -595.3535174418 + (electrostatic) solvation energy = 595.3535174418 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.645578459839 - One-electron energy = -1001.292665988559 - Two-electron energy = 318.640094725918 - Nuclear repulsion energy = 80.507240436833 - COSMO energy = 6.499752365969 + Total SCF energy = -595.353517441814 + One-electron energy = -944.353619472952 + Two-electron energy = 290.896148370642 + Nuclear repulsion energy = 52.144408413029 + COSMO energy = 5.959545247467 - Time for solution = 0.5s + Time for solution = 0.1s Final eigenvalues ----------------- 1 - 1 -103.9992 - 2 -25.9208 - 3 -11.2553 - 4 -10.3884 - 5 -7.8515 - 6 -7.8506 - 7 -7.8506 - 8 -1.3284 - 9 -0.9867 - 10 -0.9246 - 11 -0.6330 - 12 -0.6158 - 13 -0.4325 - 14 -0.4307 - 15 -0.4221 - 16 -0.3825 - 17 -0.3822 - 18 -0.3515 - 19 0.1384 - 20 0.2949 - 21 0.3479 - 22 0.3804 - 23 0.7401 - 24 0.8380 - 25 0.8396 - 26 0.9233 - 27 0.9524 - 28 0.9617 + 1 -103.9969 + 2 -25.7461 + 3 -11.3929 + 4 -10.3855 + 5 -7.8486 + 6 -7.8482 + 7 -7.8481 + 8 -1.1936 + 9 -0.9598 + 10 -0.9300 + 11 -0.5762 + 12 -0.5123 + 13 -0.3798 + 14 -0.3789 + 15 -0.3767 + 16 -0.3025 + 17 -0.3025 + 18 -0.3020 + 19 -0.0288 + 20 0.0667 + 21 0.1590 + 22 0.3031 + 23 0.7108 + 24 0.8257 + 25 0.8314 + 26 0.8528 + 27 0.9015 + 28 0.9923 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.328384D+00 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.193571D+00 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.812620 2 F s 10 -0.251421 2 F s - 11 0.233971 2 F s + 15 0.843282 2 F s 10 -0.254358 2 F s + 11 0.224357 2 F s - Vector 9 Occ=2.000000D+00 E=-9.866940D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 + Vector 9 Occ=2.000000D+00 E=-9.598377D-01 + MO Center= 7.5D-01, -2.0D+00, 8.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.458260 6 Cl s 34 0.432167 6 Cl s - 26 -0.376612 6 Cl s 6 0.336187 1 C s + 30 0.547271 6 Cl s 34 0.544677 6 Cl s + 26 -0.455146 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.245564D-01 - MO Center= 3.2D-02, 1.0D-01, 4.4D-02, r^2= 2.6D+00 + Vector 10 Occ=2.000000D+00 E=-9.300237D-01 + MO Center= -6.8D-02, 3.7D-01, -8.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.505885 1 C s 34 -0.357663 6 Cl s - 30 -0.321010 6 Cl s 26 0.274910 6 Cl s - 2 0.195185 1 C s 1 -0.175400 1 C s + 6 0.604402 1 C s 2 0.230836 1 C s + 21 0.210747 4 H s 1 -0.202862 1 C s - Vector 11 Occ=2.000000D+00 E=-6.330268D-01 - MO Center= 2.1D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.762105D-01 + MO Center= -5.7D-01, 4.0D-01, -7.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.344639 1 C pz 9 0.261270 1 C pz - 19 0.246151 3 H s 3 0.192757 1 C px + 3 0.341197 1 C px 7 0.290660 1 C px + 6 -0.286507 1 C s 21 0.220585 4 H s + 5 -0.217509 1 C pz 24 -0.192863 5 H s + 22 0.167572 4 H s 9 -0.157892 1 C pz + 23 -0.152774 5 H s - Vector 12 Occ=2.000000D+00 E=-6.158281D-01 - MO Center= -2.1D-01, 8.6D-01, -2.0D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-5.123077D-01 + MO Center= -3.1D-01, 7.9D-01, -4.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.348900 1 C px 7 0.259588 1 C px - 23 -0.230502 5 H s 21 0.229134 4 H s - 5 -0.202684 1 C pz 24 -0.165448 5 H s - 22 0.163773 4 H s 9 -0.150903 1 C pz + 9 0.286482 1 C pz 5 0.265985 1 C pz + 20 0.256595 3 H s 8 0.245130 1 C py + 4 0.207757 1 C py 19 0.180218 3 H s + 7 0.165767 1 C px 24 -0.156938 5 H s - Vector 13 Occ=2.000000D+00 E=-4.324616D-01 - MO Center= 1.7D-01, 1.3D+00, 5.8D-01, r^2= 4.4D+00 + Vector 13 Occ=2.000000D+00 E=-3.797727D-01 + MO Center= 8.0D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.372198 2 F pz 14 0.308182 2 F pz - 32 0.286422 6 Cl py 36 0.254160 6 Cl py - 8 -0.224881 1 C py 16 0.222419 2 F px - 12 0.184162 2 F px 17 0.163397 2 F py + 35 0.501266 6 Cl px 31 0.488413 6 Cl px + 27 -0.232309 6 Cl px 37 -0.220615 6 Cl pz + 33 -0.213589 6 Cl pz 36 0.176257 6 Cl py + 32 0.169663 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.306501D-01 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 5.7D-01 + Vector 14 Occ=2.000000D+00 E=-3.788609D-01 + MO Center= 7.9D-01, -2.1D+00, 9.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.528208 2 F px 12 0.435222 2 F px - 18 -0.331689 2 F pz 14 -0.273364 2 F pz + 37 0.524491 6 Cl pz 33 0.509428 6 Cl pz + 29 -0.242536 6 Cl pz 35 0.180006 6 Cl px + 31 0.173788 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.221291D-01 - MO Center= 1.7D-01, 2.0D+00, 7.3D-01, r^2= 3.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.767216D-01 + MO Center= 7.6D-01, -2.0D+00, 8.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.402419 2 F py 13 0.332617 2 F py - 18 -0.300616 2 F pz 14 -0.248626 2 F pz - 16 -0.239878 2 F px 12 -0.198353 2 F px - 36 0.198073 6 Cl py 32 0.196580 6 Cl py + 36 0.519342 6 Cl py 32 0.498512 6 Cl py + 28 -0.238120 6 Cl py 35 -0.214021 6 Cl px + 31 -0.205352 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.824677D-01 - MO Center= 3.1D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 + Vector 16 Occ=2.000000D+00 E=-3.025300D-01 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.533292 6 Cl pz 33 0.521541 6 Cl pz - 29 -0.247839 6 Cl pz 35 0.201585 6 Cl px - 31 0.196559 6 Cl px + 16 0.532626 2 F px 12 0.411526 2 F px + 17 -0.293326 2 F py 18 0.235595 2 F pz + 13 -0.226639 2 F py 14 0.182027 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.821735D-01 - MO Center= 3.1D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.025277D-01 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.533641 6 Cl px 31 0.522622 6 Cl px - 27 -0.248255 6 Cl px 37 -0.200096 6 Cl pz - 33 -0.196118 6 Cl pz + 18 0.495243 2 F pz 14 0.382643 2 F pz + 16 -0.350598 2 F px 12 -0.270888 2 F px + 17 -0.238850 2 F py 13 -0.184550 2 F py - Vector 18 Occ=2.000000D+00 E=-3.515274D-01 - MO Center= 2.5D-01, 3.3D-01, 4.9D-01, r^2= 5.4D+00 + Vector 18 Occ=2.000000D+00 E=-3.020139D-01 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.457522 6 Cl py 32 0.411791 6 Cl py - 17 -0.383467 2 F py 13 -0.305847 2 F py - 28 -0.197273 6 Cl py 18 -0.168104 2 F pz + 17 0.530904 2 F py 13 0.409849 2 F py + 18 0.352613 2 F pz 14 0.272203 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.384307D-01 - MO Center= -5.3D-02, 9.4D-01, 8.0D-02, r^2= 2.1D+00 + Vector 19 Occ=0.000000D+00 E=-2.883225D-02 + MO Center= -2.8D-01, 4.3D-01, -3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.713856 1 C py 4 0.440817 1 C py - 36 0.279624 6 Cl py 17 0.236391 2 F py - 32 0.182390 6 Cl py 18 0.169190 2 F pz - 15 -0.162005 2 F s 13 0.157835 2 F py + 6 0.448355 1 C s 8 -0.372770 1 C py + 20 -0.352635 3 H s 9 0.321666 1 C pz + 24 -0.275488 5 H s 4 -0.246899 1 C py + 5 0.229126 1 C pz - Vector 20 Occ=0.000000D+00 E= 2.949487D-01 - MO Center= -3.0D-01, 8.0D-01, -3.5D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 6.665205D-02 + MO Center= -3.4D-01, 9.7D-01, -3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.131061 1 C s 24 -1.266869 5 H s - 22 -1.248852 4 H s 20 -0.583626 3 H s - 9 -0.335580 1 C pz 7 -0.192022 1 C px - 1 -0.160157 1 C s + 20 0.684293 3 H s 6 -0.517978 1 C s + 8 -0.495624 1 C py 24 0.421906 5 H s + 4 -0.278697 1 C py 7 0.265932 1 C px + 19 0.181064 3 H s - Vector 21 Occ=0.000000D+00 E= 3.479429D-01 - MO Center= -3.5D-01, 8.0D-01, -5.0D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.589659D-01 + MO Center= -9.4D-01, 4.2D-01, -8.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.541429 4 H s 24 -1.513800 5 H s - 7 -1.221334 1 C px 9 0.734142 1 C pz - 3 -0.263044 1 C px 8 -0.166196 1 C py - 5 0.157633 1 C pz + 24 0.959110 5 H s 7 0.540194 1 C px + 20 -0.534973 3 H s 9 0.431348 1 C pz + 8 0.384022 1 C py 6 -0.300946 1 C s + 3 0.259455 1 C px 5 0.198010 1 C pz + 4 0.191187 1 C py 23 0.165657 5 H s - Vector 22 Occ=0.000000D+00 E= 3.804331D-01 - MO Center= 3.6D-01, 1.0D+00, 8.0D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 3.031344D-01 + MO Center= 4.2D-01, 5.3D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.137405 3 H s 9 -1.293055 1 C pz - 7 -0.738017 1 C px 24 -0.641208 5 H s - 22 -0.623098 4 H s 6 -0.606585 1 C s - 8 -0.245153 1 C py 5 -0.220974 1 C pz + 22 2.042225 4 H s 6 -1.324243 1 C s + 9 0.815246 1 C pz 7 -0.759273 1 C px + 3 -0.197376 1 C px 5 0.193099 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.400513D-01 - MO Center= 3.5D-01, -1.8D+00, 2.0D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 7.107665D-01 + MO Center= 6.7D-01, -1.8D+00, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.743228 6 Cl s 34 -1.612101 6 Cl s - 26 -0.414148 6 Cl s 32 -0.335864 6 Cl py - 36 0.302011 6 Cl py 6 -0.211026 1 C s - 4 -0.157983 1 C py + 30 1.733224 6 Cl s 34 -1.590846 6 Cl s + 26 -0.415687 6 Cl s 4 -0.278583 1 C py + 5 0.181372 1 C pz - Vector 24 Occ=0.000000D+00 E= 8.380175D-01 - MO Center= 1.6D-01, -9.8D-01, 1.4D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.257461D-01 + MO Center= 3.3D-01, -1.1D+00, 3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.080395 6 Cl pz 37 -0.967360 6 Cl pz - 9 -0.711771 1 C pz 29 -0.315765 6 Cl pz - 5 0.313184 1 C pz 21 -0.282655 4 H s - 19 0.231047 3 H s 22 -0.183009 4 H s - 20 0.159654 3 H s + 33 0.781931 6 Cl pz 37 -0.708037 6 Cl pz + 7 0.613606 1 C px 9 -0.550689 1 C pz + 31 -0.463370 6 Cl px 35 0.424750 6 Cl px + 3 -0.397058 1 C px 21 -0.398510 4 H s + 6 0.282440 1 C s 32 -0.278166 6 Cl py - Vector 25 Occ=0.000000D+00 E= 8.395888D-01 - MO Center= 2.7D-01, -9.6D-01, 1.2D-01, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.313678D-01 + MO Center= 5.9D-01, -1.6D+00, 5.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.064604 6 Cl px 35 -0.954718 6 Cl px - 7 -0.680167 1 C px 27 -0.311022 6 Cl px - 3 0.306743 1 C px 23 -0.302143 5 H s - 24 -0.194886 5 H s 32 0.193981 6 Cl py - 36 -0.175057 6 Cl py 19 0.168342 3 H s + 32 0.782529 6 Cl py 36 -0.691563 6 Cl py + 31 -0.609831 6 Cl px 35 0.547663 6 Cl px + 5 0.410971 1 C pz 30 -0.402454 6 Cl s + 9 -0.395623 1 C pz 34 0.393329 6 Cl s + 4 -0.364546 1 C py 8 0.249332 1 C py - Vector 26 Occ=0.000000D+00 E= 9.233467D-01 - MO Center= 1.7D-01, -9.2D-01, 7.4D-02, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.527863D-01 + MO Center= 7.6D-01, -2.0D+00, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.175332 6 Cl py 32 1.121173 6 Cl py - 34 -0.481562 6 Cl s 30 0.438201 6 Cl s - 8 -0.322847 1 C py 28 -0.317616 6 Cl py - 21 0.315999 4 H s 23 0.304612 5 H s - 9 0.285178 1 C pz 7 0.185103 1 C px + 31 0.734994 6 Cl px 32 0.712377 6 Cl py + 35 -0.684371 6 Cl px 36 -0.662404 6 Cl py + 33 0.658482 6 Cl pz 37 -0.613073 6 Cl pz + 27 -0.213098 6 Cl px 28 -0.206599 6 Cl py + 29 -0.190911 6 Cl pz 9 -0.154673 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.524028D-01 - MO Center= 9.6D-02, 3.7D-01, 1.5D-01, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 9.015312D-01 + MO Center= 1.4D-01, -6.9D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.229581 1 C px 3 -0.641928 1 C px - 35 -0.611790 6 Cl px 31 0.556072 6 Cl px - 9 -0.548157 1 C pz 23 0.441133 5 H s - 21 -0.387367 4 H s 5 0.285166 1 C pz - 37 0.283788 6 Cl pz 33 -0.258539 6 Cl pz + 9 0.822540 1 C pz 7 -0.715759 1 C px + 31 -0.591241 6 Cl px 33 0.572774 6 Cl pz + 35 0.573285 6 Cl px 37 -0.549504 6 Cl pz + 5 -0.479170 1 C pz 21 0.458863 4 H s + 3 0.394098 1 C px 6 -0.310258 1 C s - Vector 28 Occ=0.000000D+00 E= 9.616925D-01 - MO Center= -1.0D-01, 2.5D-01, -8.3D-02, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 9.923040D-01 + MO Center= -4.0D-01, 5.4D-01, -5.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.283176 1 C pz 5 -0.662926 1 C pz - 37 -0.597759 6 Cl pz 7 0.583959 1 C px - 33 0.542752 6 Cl pz 19 -0.418578 3 H s - 3 -0.331689 1 C px 35 -0.286672 6 Cl px - 31 0.267241 6 Cl px 21 0.255111 4 H s + 24 0.891861 5 H s 7 0.844120 1 C px + 20 -0.842875 3 H s 8 0.819696 1 C py + 9 0.642371 1 C pz 4 -0.581153 1 C py + 3 -0.557324 1 C px 5 -0.472040 1 C pz + 19 0.432923 3 H s 23 -0.412399 5 H s center of mass -------------- - x = 0.34324129 y = 0.32291122 z = 0.63392599 + x = 1.06819527 y = 0.53967312 z = 1.73634038 moments of inertia (a.u.) ------------------ - 878.631500549528 40.181577581002 -2.138787007217 - 40.181577581002 49.398132338663 -118.330846289068 - -2.138787007217 -118.330846289068 853.612615572893 + 2203.446471904665 -0.099652774020 -99.927722313218 + -0.099652774020 310.087908125836 -346.071613225970 + -99.927722313218 -346.071613225970 2017.634651199607 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.36 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.67 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.86 2.00 1.96 5.91 1.06 2.94 0.98 3.02 + 1 C 6 6.22 1.99 0.42 1.14 1.27 1.41 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.60 0.20 0.39 + 4 H 1 0.65 0.48 0.17 + 5 H 1 0.62 0.25 0.37 + 6 Cl 17 17.92 2.00 1.96 5.91 1.05 2.92 0.99 3.09 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -133725,19 +92747,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.844622 0.000000 11.098981 - 1 0 1 0 -0.035797 0.000000 12.470936 - 1 0 0 1 -1.493069 0.000000 20.776291 + 1 1 0 0 -3.540198 0.000000 34.281948 + 1 0 1 0 -3.527958 0.000000 18.443627 + 1 0 0 1 -6.966762 0.000000 54.806248 - 2 2 0 0 -19.841187 0.000000 12.891892 - 2 1 1 0 0.466443 0.000000 -16.194879 - 2 1 0 1 -0.514992 0.000000 8.238702 - 2 0 2 0 -44.910647 0.000000 411.197311 - 2 0 1 1 -5.052381 0.000000 62.473131 - 2 0 0 2 -21.479240 0.000000 34.014051 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -22.373935 0.000000 73.155013 + 2 1 1 0 -7.285571 0.000000 17.004878 + 2 1 0 1 -6.492678 0.000000 112.115722 + 2 0 2 0 -103.628017 0.000000 949.721368 + 2 0 1 1 -28.737705 0.000000 190.984470 + 2 0 0 2 -36.591396 0.000000 224.667837 NWChem Gradients Module ----------------------- @@ -133754,42 +92773,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.183051 1.707716 -0.016882 -0.009561 -0.014297 -0.021236 - 2 F 0.313246 5.177024 1.697344 0.012831 0.010726 0.024540 - 3 H 0.783398 2.042619 1.699053 -0.001176 0.019868 0.002463 - 4 H 0.783109 1.710546 -1.800038 0.000365 -0.010457 -0.005010 - 5 H -2.172027 1.302390 -0.059684 -0.003079 -0.011490 -0.003684 - 6 Cl 0.587270 -2.907302 0.338950 0.000619 0.005650 0.002928 + 1 C -0.569909 0.859059 -1.203595 0.075225 -0.085746 -0.015340 + 2 F 1.571549 8.561338 4.101521 0.000333 0.001217 0.000805 + 3 H 0.229727 3.419060 0.617980 0.028496 0.084241 0.040057 + 4 H 0.750920 0.996336 -2.709344 -0.018717 0.017702 0.006071 + 5 H -3.096680 -0.060948 -2.343245 -0.084098 -0.022173 -0.053337 + 6 Cl 1.510206 -4.006895 1.738161 -0.001240 0.004759 0.021744 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.64557845983893 - neb: running bead 6 + neb: finished bead 6 + neb: final energy -595.35351744181412 + neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53499525 0.76594559 -1.22201420 2.000 + 2 1.92225489 9.82432527 4.90523246 1.720 + 3 0.37360325 3.80064879 0.94475401 1.300 + 4 0.74732599 0.99646612 -2.71622196 1.300 + 5 -3.40840437 -0.07911339 -2.84669598 1.300 + 6 1.99348799 -4.95748300 2.43588077 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 24, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 152 + molecular surface = 153.652 angstrom**2 + molecular volume = 92.038 angstrom**3 + G(cav/disp) = 1.628 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -133798,31 +92843,1267 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 291.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 291.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2370229693 8.74D-07 5.04D-07 291.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2370229693 + (electrostatic) solvation energy = 595.2370229693 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.237022969309 + One-electron energy = -929.741954331785 + Two-electron energy = 283.844676783479 + Nuclear repulsion energy = 44.603351531934 + COSMO energy = 6.056903047062 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9803 + 2 -25.7448 + 3 -11.3800 + 4 -10.3696 + 5 -7.8326 + 6 -7.8325 + 7 -7.8325 + 8 -1.1928 + 9 -0.9475 + 10 -0.9163 + 11 -0.5383 + 12 -0.4465 + 13 -0.3696 + 14 -0.3694 + 15 -0.3685 + 16 -0.3017 + 17 -0.3017 + 18 -0.3017 + 19 -0.0642 + 20 0.0394 + 21 0.0931 + 22 0.3112 + 23 0.7231 + 24 0.8306 + 25 0.8555 + 26 0.8649 + 27 0.8849 + 28 0.9874 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192822D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843395 2 F s 10 -0.254353 2 F s + 11 0.224248 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.474906D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.563715 6 Cl s 30 0.554825 6 Cl s + 26 -0.464959 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.162996D-01 + MO Center= -3.9D-02, 4.5D-01, -9.7D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.598716 1 C s 2 0.238542 1 C s + 21 0.233856 4 H s 1 -0.204809 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.382541D-01 + MO Center= -5.3D-01, 4.1D-01, -6.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.405098 1 C s 3 -0.305759 1 C px + 5 0.261944 1 C pz 7 -0.262367 1 C px + 21 -0.217623 4 H s 9 0.202510 1 C pz + 24 0.181453 5 H s 22 -0.179903 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.465094D-01 + MO Center= -4.5D-01, 6.9D-01, -5.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.293676 1 C pz 20 0.268676 3 H s + 24 -0.247103 5 H s 5 0.242474 1 C pz + 8 0.224111 1 C py 7 0.213066 1 C px + 4 0.172266 1 C py 3 0.160860 1 C px + 19 0.151757 3 H s 23 -0.151833 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.696037D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.433354 6 Cl pz 33 0.411699 6 Cl pz + 35 -0.386805 6 Cl px 31 -0.368265 6 Cl px + 29 -0.196913 6 Cl pz 27 0.176053 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.694447D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.351297 6 Cl py 32 0.334435 6 Cl py + 35 0.332426 6 Cl px 37 0.322749 6 Cl pz + 31 0.316419 6 Cl px 33 0.307205 6 Cl pz + 28 -0.159884 6 Cl py 27 -0.151277 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.684936D-01 + MO Center= 1.0D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.461294 6 Cl py 32 0.437199 6 Cl py + 35 -0.279026 6 Cl px 31 -0.265070 6 Cl px + 37 -0.215128 6 Cl pz 28 -0.209231 6 Cl py + 33 -0.203109 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.017104D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.408987 2 F pz 16 0.379594 2 F px + 17 -0.337777 2 F py 14 0.315801 2 F pz + 12 0.293105 2 F px 13 -0.260819 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.017100D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.516837 2 F px 12 0.399080 2 F px + 18 -0.378630 2 F pz 14 -0.292362 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.016742D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.544398 2 F py 13 0.420331 2 F py + 18 0.338846 2 F pz 14 0.261622 2 F pz + + Vector 19 Occ=0.000000D+00 E=-6.415625D-02 + MO Center= -3.6D-01, 9.3D-01, -2.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.529855 3 H s 6 -0.427944 1 C s + 24 0.373833 5 H s 9 -0.223033 1 C pz + 8 0.220481 1 C py 19 0.209715 3 H s + 5 -0.183760 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.939310D-02 + MO Center= -2.2D-01, 7.2D-01, -4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.611009 1 C py 20 -0.451144 3 H s + 4 0.365767 1 C py 7 -0.247743 1 C px + 24 -0.172667 5 H s 6 0.168567 1 C s + + Vector 21 Occ=0.000000D+00 E= 9.312878D-02 + MO Center= -9.7D-01, 3.7D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.773581 5 H s 7 0.471813 1 C px + 9 0.379786 1 C pz 20 -0.367003 3 H s + 3 0.278119 1 C px 8 0.218129 1 C py + 5 0.213959 1 C pz 6 -0.209856 1 C s + 23 0.193746 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.112211D-01 + MO Center= 4.3D-01, 5.3D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.088679 4 H s 6 -1.385350 1 C s + 9 0.835897 1 C pz 7 -0.726549 1 C px + 5 0.197749 1 C pz 3 -0.190441 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.230594D-01 + MO Center= 9.6D-01, -2.4D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.805882 6 Cl s 34 -1.663321 6 Cl s + 26 -0.431772 6 Cl s 4 -0.185964 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.306052D-01 + MO Center= 7.6D-01, -2.0D+00, 8.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.819886 6 Cl py 36 -0.742282 6 Cl py + 33 -0.490572 6 Cl pz 37 0.443918 6 Cl pz + 4 -0.426660 1 C py 31 -0.389659 6 Cl px + 35 0.352942 6 Cl px 30 -0.341553 6 Cl s + 5 0.334396 1 C pz 8 0.327415 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.554505D-01 + MO Center= 5.8D-01, -1.6D+00, 6.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.713157 6 Cl px 33 -0.709666 6 Cl pz + 35 -0.659038 6 Cl px 37 0.656057 6 Cl pz + 7 -0.588438 1 C px 9 0.568035 1 C pz + 21 0.368011 4 H s 3 0.362214 1 C px + 5 -0.297995 1 C pz 6 -0.290671 1 C s + + Vector 26 Occ=0.000000D+00 E= 8.648923D-01 + MO Center= 1.0D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.753255 6 Cl py 33 0.710659 6 Cl pz + 36 -0.700016 6 Cl py 31 0.686533 6 Cl px + 37 -0.660393 6 Cl pz 35 -0.637977 6 Cl px + 28 -0.218570 6 Cl py 29 -0.206213 6 Cl pz + 27 -0.199212 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.849257D-01 + MO Center= 1.7D-01, -7.2D-01, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.803348 1 C pz 7 0.796713 1 C px + 31 0.607693 6 Cl px 35 -0.571370 6 Cl px + 21 -0.504391 4 H s 3 -0.469098 1 C px + 5 0.424851 1 C pz 33 -0.424897 6 Cl pz + 37 0.398834 6 Cl pz 6 0.392580 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.873949D-01 + MO Center= 6.9D-02, -4.1D-01, -1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.823848 1 C py 8 -0.787727 1 C py + 32 0.511685 6 Cl py 36 -0.511164 6 Cl py + 33 -0.352476 6 Cl pz 37 0.351834 6 Cl pz + 3 -0.331182 1 C px 7 0.297898 1 C px + 30 0.290139 6 Cl s 34 -0.282340 6 Cl s + + + center of mass + -------------- + x = 1.41329769 y = 0.39476682 z = 2.30542651 + + moments of inertia (a.u.) + ------------------ + 3037.297235687613 27.759501744690 -140.087665508333 + 27.759501744690 419.561276914744 -420.363255485408 + -140.087665508333 -420.363255485408 2792.155614197671 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.33 1.35 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.52 0.14 0.37 + 4 H 1 0.67 0.50 0.17 + 5 H 1 0.63 0.20 0.44 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.15 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.471066 0.000000 45.692143 + 1 0 1 0 -3.086577 0.000000 13.455392 + 1 0 0 1 -8.632944 0.000000 73.606816 + + 2 2 0 0 -24.857242 0.000000 114.846094 + 2 1 1 0 -8.151809 0.000000 1.933715 + 2 1 0 1 -10.806910 0.000000 179.360629 + 2 0 2 0 -134.253353 0.000000 1305.423314 + 2 0 1 1 -35.266808 0.000000 223.919444 + 2 0 0 2 -45.924660 0.000000 342.755518 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.534995 0.765946 -1.222014 0.082675 -0.066540 0.000739 + 2 F 1.922255 9.824325 4.905232 0.000046 0.000143 0.000123 + 3 H 0.373603 3.800649 0.944754 0.018568 0.067109 0.031776 + 4 H 0.747326 0.996466 -2.716222 -0.027602 0.013787 0.018003 + 5 H -3.408404 -0.079113 -2.846696 -0.074724 -0.011870 -0.052692 + 6 Cl 1.993488 -4.957483 2.435881 0.001038 -0.002629 0.002052 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.23702296930901 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15264391 1.47353345 -0.02293397 2.000 - 2 0.57176627 5.18263566 2.13954041 1.720 - 3 0.75413071 2.19042448 1.68269768 1.300 - 4 0.78338757 1.70665867 -1.80211432 1.300 - 5 -2.17262091 1.30161616 -0.06019673 1.300 - 6 0.56914083 -2.74448154 0.32500923 2.050 + 1 -0.53182335 0.75140840 -1.22211409 2.000 + 2 2.32721773 11.06486348 5.72162273 1.720 + 3 0.50358995 4.20993804 1.21629561 1.300 + 4 0.69843444 1.03683404 -2.82500712 1.300 + 5 -3.73168317 -0.19197943 -3.38338431 1.300 + 6 2.38760702 -5.87947393 3.11490830 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 20, 162 ) 162 - 2 ( 26, 437 ) 437 - 3 ( 6, 61 ) 61 - 4 ( 11, 161 ) 161 - 5 ( 16, 152 ) 152 - 6 ( 28, 476 ) 476 - number of -cosmo- surface points = 107 - molecular surface = 89.796 angstrom**2 - molecular volume = 55.254 angstrom**3 - G(cav/disp) = 1.309 kcal/mol + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 24, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 156 + molecular surface = 162.808 angstrom**2 + molecular volume = 97.388 angstrom**3 + G(cav/disp) = 1.674 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 291.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 291.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1520833332 7.04D-07 3.21D-07 291.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1520833332 + (electrostatic) solvation energy = 595.1520833332 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.152083333173 + One-electron energy = -918.798831574853 + Two-electron energy = 278.520871162356 + Nuclear repulsion energy = 38.995656703617 + COSMO energy = 6.130220375707 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9780 + 2 -25.7450 + 3 -11.3609 + 4 -10.3676 + 5 -7.8305 + 6 -7.8305 + 7 -7.8305 + 8 -1.1931 + 9 -0.9463 + 10 -0.8904 + 11 -0.5068 + 12 -0.3876 + 13 -0.3685 + 14 -0.3684 + 15 -0.3684 + 16 -0.3020 + 17 -0.3020 + 18 -0.3020 + 19 -0.0936 + 20 0.0384 + 21 0.0485 + 22 0.3065 + 23 0.7294 + 24 0.8578 + 25 0.8664 + 26 0.8666 + 27 0.9020 + 28 0.9530 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193120D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.463385D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565216 6 Cl s 30 0.554663 6 Cl s + 26 -0.465346 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.904390D-01 + MO Center= -3.5D-02, 4.6D-01, -9.9D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.597440 1 C s 2 0.241135 1 C s + 21 0.232085 4 H s 1 -0.204765 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.068113D-01 + MO Center= -4.2D-01, 4.4D-01, -5.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.472820 1 C s 5 0.313336 1 C pz + 3 -0.260822 1 C px 9 0.260927 1 C pz + 7 -0.223797 1 C px 21 -0.217663 4 H s + 22 -0.199911 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.875667D-01 + MO Center= -6.7D-01, 5.7D-01, -7.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.351267 5 H s 9 -0.264042 1 C pz + 20 -0.264045 3 H s 7 -0.256078 1 C px + 8 -0.210891 1 C py 5 -0.194248 1 C pz + 3 -0.188235 1 C px 23 0.168510 5 H s + 4 -0.151231 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.684601D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.463879 6 Cl px 31 0.439922 6 Cl px + 37 -0.350180 6 Cl pz 33 -0.332096 6 Cl pz + 27 -0.210493 6 Cl px 29 0.158901 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.684473D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.406700 6 Cl pz 33 0.385648 6 Cl pz + 35 0.328942 6 Cl px 31 0.311929 6 Cl px + 36 0.256351 6 Cl py 32 0.243245 6 Cl py + 29 -0.184529 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.684014D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.521254 6 Cl py 32 0.493977 6 Cl py + 28 -0.236395 6 Cl py 37 -0.226643 6 Cl pz + 33 -0.214651 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.020110D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.489319 2 F py 18 0.389633 2 F pz + 13 0.377808 2 F py 14 0.300839 2 F pz + 16 0.185006 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.020041D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.521911 2 F pz 14 0.402979 2 F pz + 17 -0.347906 2 F py 13 -0.268626 2 F py + 16 -0.179002 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.020039D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.599335 2 F px 12 0.462760 2 F px + 17 -0.254953 2 F py 13 -0.196855 2 F py + + Vector 19 Occ=0.000000D+00 E=-9.361361D-02 + MO Center= -3.9D-01, 1.3D+00, -1.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.589266 3 H s 24 0.407636 5 H s + 6 -0.309122 1 C s 19 0.249582 3 H s + 23 0.154446 5 H s + + Vector 20 Occ=0.000000D+00 E= 3.839039D-02 + MO Center= -2.3D-01, 6.5D-01, -4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.659538 1 C py 4 0.404593 1 C py + 20 -0.371573 3 H s + + Vector 21 Occ=0.000000D+00 E= 4.852466D-02 + MO Center= -9.0D-01, 3.2D-01, -1.0D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.611217 5 H s 7 0.494436 1 C px + 9 0.349667 1 C pz 3 0.317167 1 C px + 5 0.219620 1 C pz 20 -0.218342 3 H s + 23 0.187667 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.065194D-01 + MO Center= 3.8D-01, 5.5D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.987604 4 H s 6 -1.297409 1 C s + 9 0.846000 1 C pz 7 -0.647616 1 C px + 5 0.218517 1 C pz 3 -0.179141 1 C px + 8 -0.159235 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.293501D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.857335 6 Cl s 34 -1.712834 6 Cl s + 26 -0.443438 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.577678D-01 + MO Center= 1.1D+00, -2.7D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.923046 6 Cl py 36 -0.853460 6 Cl py + 33 -0.564283 6 Cl pz 37 0.521723 6 Cl pz + 31 -0.447698 6 Cl px 35 0.413965 6 Cl px + 4 -0.275149 1 C py 28 -0.268273 6 Cl py + 9 -0.255640 1 C pz 8 0.226597 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.663610D-01 + MO Center= 1.2D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.928382 6 Cl px 35 -0.862413 6 Cl px + 33 -0.825805 6 Cl pz 37 0.767119 6 Cl pz + 27 -0.269428 6 Cl px 29 0.239660 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.666409D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.766798 6 Cl py 33 0.718931 6 Cl pz + 36 -0.712410 6 Cl py 31 0.673338 6 Cl px + 37 -0.667935 6 Cl pz 35 -0.625576 6 Cl px + 28 -0.222525 6 Cl py 29 -0.208634 6 Cl pz + 27 -0.195403 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.020311D-01 + MO Center= -3.0D-01, 2.5D-01, -4.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.999657 1 C pz 7 -0.901375 1 C px + 21 0.596835 4 H s 3 0.580639 1 C px + 5 -0.566770 1 C pz 6 -0.424040 1 C s + 22 0.280151 4 H s 32 0.170377 6 Cl py + 31 -0.166482 6 Cl px 36 -0.161148 6 Cl py + + Vector 28 Occ=0.000000D+00 E= 9.529945D-01 + MO Center= -1.2D-01, 5.3D-02, -4.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.919082 1 C py 8 -0.797767 1 C py + 3 -0.437715 1 C px 7 0.402381 1 C px + 32 0.286422 6 Cl py 36 -0.277299 6 Cl py + 5 -0.240863 1 C pz 9 0.204811 1 C pz + 33 -0.200673 6 Cl pz 37 0.194247 6 Cl pz + + + center of mass + -------------- + x = 1.72159303 y = 0.27144964 z = 2.86893507 + + moments of inertia (a.u.) + ------------------ + 3987.868562914688 35.120934375775 -191.439925877612 + 35.120934375775 548.321537864545 -500.464478822283 + -191.439925877612 -500.464478822283 3671.417594947835 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.17 1.99 0.45 1.03 1.38 1.32 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.49 0.21 + 5 H 1 0.70 0.18 0.52 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.097023 0.000000 55.813680 + 1 0 1 0 -2.740186 0.000000 9.195958 + 1 0 0 1 -9.971899 0.000000 92.123265 + + 2 2 0 0 -28.295924 0.000000 162.018714 + 2 1 1 0 -10.210248 0.000000 -5.727776 + 2 1 0 1 -16.622551 0.000000 261.436007 + 2 0 2 0 -167.158863 0.000000 1711.763615 + 2 0 1 1 -42.655984 0.000000 255.773558 + 2 0 0 2 -57.406111 0.000000 489.446519 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.531823 0.751408 -1.222114 0.053440 -0.047933 0.014504 + 2 F 2.327218 11.064863 5.721623 0.000027 0.000063 0.000069 + 3 H 0.503590 4.209938 1.216296 0.010871 0.047953 0.022370 + 4 H 0.698434 1.036834 -2.825007 -0.005275 0.010407 0.008890 + 5 H -3.731683 -0.191979 -3.383384 -0.059085 -0.010169 -0.046178 + 6 Cl 2.387607 -5.879474 3.114908 0.000022 -0.000322 0.000345 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.15208333317344 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.52858632 0.74534674 -1.21952277 2.000 + 2 2.69323200 12.52866845 6.46611736 1.720 + 3 0.62423049 4.70413631 1.47641680 1.300 + 4 0.65657284 1.07300323 -2.94106139 1.300 + 5 -4.05031466 -0.35922172 -3.89858842 1.300 + 6 2.62765039 -6.80955235 3.47091415 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 16, 0 ) 0 + 5 ( 28, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 163 + molecular surface = 169.012 angstrom**2 + molecular volume = 100.658 angstrom**3 + G(cav/disp) = 1.705 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 291.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 291.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0876609280 8.06D-07 5.01D-07 291.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0876609280 + (electrostatic) solvation energy = 595.0876609280 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.087660928049 + One-electron energy = -910.301209897887 + Two-electron energy = 274.343179320535 + Nuclear repulsion energy = 34.790637959965 + COSMO energy = 6.079731689338 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7454 + 3 -11.3592 + 4 -10.3674 + 5 -7.8304 + 6 -7.8304 + 7 -7.8304 + 8 -1.1934 + 9 -0.9463 + 10 -0.8766 + 11 -0.4991 + 12 -0.3685 + 13 -0.3685 + 14 -0.3684 + 15 -0.3388 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1124 + 20 0.0119 + 21 0.0362 + 22 0.2917 + 23 0.7299 + 24 0.8656 + 25 0.8667 + 26 0.8667 + 27 0.9203 + 28 0.9230 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193441D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.463116D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565311 6 Cl s 30 0.554589 6 Cl s + 26 -0.465338 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.766185D-01 + MO Center= -4.2D-02, 4.7D-01, -1.0D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.603414 1 C s 2 0.247242 1 C s + 21 0.223966 4 H s 1 -0.206409 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.990794D-01 + MO Center= -3.5D-01, 4.2D-01, -5.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497962 1 C s 5 0.349066 1 C pz + 9 0.297732 1 C pz 3 -0.226450 1 C px + 21 -0.217690 4 H s 22 -0.215779 4 H s + 7 -0.190352 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684670D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.488380 6 Cl py 32 0.462873 6 Cl py + 37 -0.310902 6 Cl pz 33 -0.294665 6 Cl pz + 28 -0.221505 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684502D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.412197 6 Cl px 31 0.390748 6 Cl px + 37 -0.370414 6 Cl pz 33 -0.351148 6 Cl pz + 27 -0.186982 6 Cl px 36 -0.180009 6 Cl py + 32 -0.170635 6 Cl py 29 0.168031 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.684481D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.406496 6 Cl px 31 0.385350 6 Cl px + 37 0.325054 6 Cl pz 33 0.308142 6 Cl pz + 36 0.261939 6 Cl py 32 0.248322 6 Cl py + 27 -0.184398 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.387598D-01 + MO Center= -1.1D+00, 3.3D-01, -1.2D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.492592 5 H s 7 -0.276345 1 C px + 9 -0.235856 1 C pz 20 -0.203887 3 H s + 3 -0.192015 1 C px 23 0.189685 5 H s + 8 -0.177475 1 C py 5 -0.161108 1 C pz + + Vector 16 Occ=2.000000D+00 E=-3.023328D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514250 2 F py 13 0.397058 2 F py + 18 0.369441 2 F pz 14 0.285249 2 F pz + 16 0.156644 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.023244D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.489109 2 F pz 14 0.377652 2 F pz + 16 -0.356865 2 F px 12 -0.275543 2 F px + 17 -0.242676 2 F py 13 -0.187375 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.023243D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.523051 2 F px 12 0.403859 2 F px + 17 -0.319578 2 F py 13 -0.246753 2 F py + 18 0.223068 2 F pz 14 0.172235 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.123785D-01 + MO Center= -1.5D-01, 1.9D+00, 1.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.646734 3 H s 24 0.345139 5 H s + 19 0.297389 3 H s 6 -0.170790 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.189414D-02 + MO Center= -8.5D-01, 4.2D-01, -9.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.528086 5 H s 7 0.384974 1 C px + 9 0.298061 1 C pz 20 -0.278116 3 H s + 3 0.268874 1 C px 8 0.267918 1 C py + 5 0.206466 1 C pz 4 0.185494 1 C py + 23 0.171657 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.622568D-02 + MO Center= -2.8D-01, 4.3D-01, -6.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.608968 1 C py 4 0.367457 1 C py + 7 -0.328363 1 C px 3 -0.201744 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.917264D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.861288 4 H s 6 -1.182808 1 C s + 9 0.834581 1 C pz 7 -0.576659 1 C px + 5 0.239800 1 C pz 3 -0.171866 1 C px + 8 -0.164644 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299219D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861607 6 Cl s 34 -1.716909 6 Cl s + 26 -0.444416 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.655603D-01 + MO Center= 1.4D+00, -3.5D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.994892 6 Cl py 36 -0.923756 6 Cl py + 33 -0.596796 6 Cl pz 37 0.554123 6 Cl pz + 31 -0.433048 6 Cl px 35 0.402087 6 Cl px + 28 -0.288775 6 Cl py 29 0.173225 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666565D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.910018 6 Cl px 33 -0.847525 6 Cl pz + 35 -0.845404 6 Cl px 37 0.787347 6 Cl pz + 27 -0.264095 6 Cl px 29 0.245959 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.666704D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.734752 6 Cl px 32 0.735203 6 Cl py + 33 0.691945 6 Cl pz 35 -0.682588 6 Cl px + 36 -0.683006 6 Cl py 37 -0.642819 6 Cl pz + 27 -0.213231 6 Cl px 28 -0.213362 6 Cl py + 29 -0.200808 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.202987D-01 + MO Center= -3.9D-01, 4.6D-01, -3.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074557 1 C pz 5 -0.738639 1 C pz + 7 -0.718260 1 C px 3 0.481908 1 C px + 21 0.476111 4 H s 6 -0.283648 1 C s + 19 -0.264898 3 H s 22 0.263977 4 H s + 20 0.170158 3 H s + + Vector 28 Occ=0.000000D+00 E= 9.230134D-01 + MO Center= -8.6D-02, 9.6D-01, -2.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.855798 1 C py 8 -0.742885 1 C py + 19 0.613813 3 H s 20 -0.417713 3 H s + 7 -0.358828 1 C px 21 0.277557 4 H s + 3 0.250818 1 C px 6 -0.183674 1 C s + 9 0.154217 1 C pz + + + center of mass + -------------- + x = 1.94111299 y = 0.20737446 z = 3.24942645 + + moments of inertia (a.u.) + ------------------ + 5162.165729893085 12.009604405648 -237.253564081459 + 12.009604405648 671.246845472008 -660.427282772548 + -237.253564081459 -660.427282772548 4770.940579378899 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.10 1.99 0.48 0.97 1.41 1.24 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.22 0.06 0.17 + 4 H 1 0.72 0.47 0.25 + 5 H 1 0.96 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.671232 0.000000 62.968115 + 1 0 1 0 -1.897109 0.000000 6.885624 + 1 0 0 1 -9.950819 0.000000 104.520227 + + 2 2 0 0 -34.512037 0.000000 201.561000 + 2 1 1 0 -13.483983 0.000000 2.232459 + 2 1 0 1 -24.891618 0.000000 330.427570 + 2 0 2 0 -206.530570 0.000000 2227.740377 + 2 0 1 1 -52.756284 0.000000 327.041400 + 2 0 0 2 -70.531776 0.000000 616.051284 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.528586 0.745347 -1.219523 0.040384 -0.012130 0.043429 + 2 F 2.693232 12.528668 6.466117 0.000025 0.000066 0.000062 + 3 H 0.624230 4.704136 1.476417 0.003713 0.017835 0.008425 + 4 H 0.656573 1.073003 -2.941061 0.004661 0.005856 -0.012787 + 5 H -4.050315 -0.359222 -3.898588 -0.048802 -0.011523 -0.039212 + 6 Cl 2.627650 -6.809552 3.470914 0.000019 -0.000105 0.000082 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.08766092804854 + neb: running bead 10 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.52626836 0.74083147 -1.21739781 2.000 + 2 3.05910926 13.98338410 7.19990926 1.720 + 3 0.74364310 5.19384575 1.72427107 1.300 + 4 0.61550085 1.11155363 -3.07776964 1.300 + 5 -4.37522225 -0.52832902 -4.42430651 1.300 + 6 2.87582414 -7.73777668 3.80457342 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 31, 0 ) 0 + 4 ( 16, 0 ) 0 + 5 ( 30, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 168 + molecular surface = 175.008 angstrom**2 + molecular volume = 103.645 angstrom**3 + G(cav/disp) = 1.735 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -133880,2641 +94161,278 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.905D+04 #integrals = 1.751D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6386107127 7.00D-03 2.16D-03 286.5 - 2 -595.6386186666 4.94D-04 3.14D-04 286.6 - 3 -595.6386191554 9.47D-05 6.17D-05 286.7 - 4 -595.6386190853 1.84D-05 1.24D-05 286.8 - 5 -595.6386191235 1.27D-06 7.98D-07 286.8 - 6 -595.6386192249 9.13D-07 3.67D-07 286.9 + 1 -594.4161315035 2.66D+00 7.96D-01 292.1 + 2 -594.8373903181 1.51D+00 6.48D-01 292.2 + 3 -594.9329806876 1.08D+00 5.46D-01 292.3 + 4 -594.9880231963 7.40D-01 3.61D-01 292.4 + 5 -595.0232768148 7.89D-01 4.81D-01 292.5 + 6 -595.0411335096 2.80D-01 1.28D-01 292.6 + 7 -595.0456826989 1.91D-01 1.13D-01 292.7 + 8 -595.0475946650 1.51D-01 1.02D-01 292.9 + 9 -595.0477927486 2.95D-02 1.73D-02 293.0 + 10 -595.0478270951 1.64D-03 1.34D-03 293.1 + 11 -595.0478297658 6.40D-04 5.95D-04 293.4 + 12 -595.0478301602 2.70D-04 1.89D-04 293.7 + 13 -595.0478302363 1.44D-04 1.05D-04 294.1 + 14 -595.0478302629 7.83D-05 7.27D-05 294.4 + 15 -595.0478302712 3.29D-05 2.14D-05 294.7 + 16 -595.0478302720 1.99D-05 1.86D-05 295.0 + 17 -595.0478302677 1.15D-05 1.06D-05 295.2 + 18 -595.0478302701 5.11D-06 3.95D-06 295.4 + 19 -595.0478302710 2.70D-06 2.53D-06 295.6 + 20 -595.0478302637 1.13D-06 7.45D-07 295.7 + 21 -595.0478302534 6.98D-07 6.08D-07 295.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6386192249 - (electrostatic) solvation energy = 595.6386192249 (******** kcal/mol) + sol phase energy = -595.0478302534 + (electrostatic) solvation energy = 595.0478302534 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.638619224877 - One-electron energy = -1002.799615107778 - Two-electron energy = 319.411984016239 - Nuclear repulsion energy = 81.293808586252 - COSMO energy = 6.455203280411 + Total SCF energy = -595.047830253412 + One-electron energy = -903.003708022775 + Two-electron energy = 270.615857975840 + Nuclear repulsion energy = 31.408342096551 + COSMO energy = 5.931677696971 - Time for solution = 0.5s + Time for solution = 3.9s Final eigenvalues ----------------- 1 - 1 -104.0318 - 2 -25.8560 - 3 -11.2413 - 4 -10.4215 - 5 -7.8849 - 6 -7.8831 - 7 -7.8831 - 8 -1.2794 - 9 -1.0182 - 10 -0.9179 - 11 -0.6122 - 12 -0.6113 - 13 -0.4362 - 14 -0.4063 - 15 -0.4047 - 16 -0.3833 - 17 -0.3772 - 18 -0.3393 - 19 0.1322 - 20 0.2991 - 21 0.3486 - 22 0.4157 - 23 0.7360 - 24 0.8209 - 25 0.8238 - 26 0.9052 - 27 0.9567 - 28 0.9741 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.279411D+00 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818737 2 F s 10 -0.251770 2 F s - 11 0.230603 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.018234D+00 - MO Center= 2.0D-01, -8.8D-01, 1.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.496894 6 Cl s 34 0.448154 6 Cl s - 26 -0.403597 6 Cl s 6 0.295179 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.179442D-01 - MO Center= -1.5D-02, 2.9D-01, -3.3D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.554822 1 C s 34 -0.319367 6 Cl s - 30 -0.276633 6 Cl s 26 0.236404 6 Cl s - 2 0.201442 1 C s 1 -0.186759 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.121892D-01 - MO Center= -6.4D-02, 8.0D-01, -2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.304432 1 C pz 3 -0.260718 1 C px - 21 -0.256992 4 H s 9 0.235391 1 C pz - 7 -0.190419 1 C px 22 -0.185047 4 H s - 23 0.175004 5 H s - - Vector 12 Occ=2.000000D+00 E=-6.112638D-01 - MO Center= -8.7D-02, 9.7D-01, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.293486 1 C px 5 0.250813 1 C pz - 7 0.232730 1 C px 19 0.226617 3 H s - 9 0.208775 1 C pz 23 -0.191590 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.362218D-01 - MO Center= 2.3D-01, -4.7D-01, 2.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.458868 6 Cl py 36 0.420391 6 Cl py - 28 -0.218315 6 Cl py 8 -0.199960 1 C py - 17 0.169290 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.062984D-01 - MO Center= 3.0D-01, -1.3D+00, 2.1D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.501515 6 Cl pz 37 0.489813 6 Cl pz - 31 0.258180 6 Cl px 35 0.252050 6 Cl px - 29 -0.236064 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.047004D-01 - MO Center= 2.9D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.505115 6 Cl px 35 0.493772 6 Cl px - 33 -0.262020 6 Cl pz 37 -0.256252 6 Cl pz - 27 -0.237633 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.833496D-01 - MO Center= 3.0D-01, 2.7D+00, 1.1D+00, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.545980 2 F px 12 0.439117 2 F px - 18 -0.317930 2 F pz 14 -0.255767 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.772414D-01 - MO Center= 3.0D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.476720 2 F pz 14 0.381972 2 F pz - 16 0.310392 2 F px 12 0.249969 2 F px - 17 -0.225880 2 F py 20 0.216540 3 H s - 13 -0.189737 2 F py 6 -0.165801 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.392905D-01 - MO Center= 2.8D-01, 1.8D+00, 8.8D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508880 2 F py 13 0.406732 2 F py - 36 -0.277825 6 Cl py 32 -0.236416 6 Cl py - 6 0.220237 1 C s 18 0.217221 2 F pz - 14 0.171260 2 F pz 9 0.169926 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.321628D-01 - MO Center= -5.1D-03, 4.4D-01, 4.8D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.772301 1 C py 36 0.448428 6 Cl py - 4 0.422101 1 C py 6 -0.284672 1 C s - 32 0.247739 6 Cl py 34 0.179225 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.990533D-01 - MO Center= -3.5D-01, 8.0D-01, -4.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.079870 1 C s 24 -1.329415 5 H s - 22 -1.299322 4 H s 9 -0.464853 1 C pz - 20 -0.401605 3 H s 7 -0.304652 1 C px - 1 -0.153533 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.485619D-01 - MO Center= -3.5D-01, 7.9D-01, -5.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.557664 4 H s 24 -1.521044 5 H s - 7 -1.242847 1 C px 9 0.745276 1 C pz - 3 -0.255781 1 C px 8 -0.172366 1 C py - 5 0.153243 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.157140D-01 - MO Center= 3.9D-01, 1.1D+00, 8.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.159443 3 H s 9 -1.208476 1 C pz - 6 -0.782166 1 C s 7 -0.661421 1 C px - 24 -0.484832 5 H s 22 -0.481327 4 H s - 8 -0.378779 1 C py 15 -0.288850 2 F s - 17 0.263712 2 F py 5 -0.208176 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.360337D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.722527 6 Cl s 34 -1.630290 6 Cl s - 32 -0.424354 6 Cl py 26 -0.401357 6 Cl s - 36 0.341890 6 Cl py 6 -0.166617 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.209263D-01 - MO Center= 2.2D-01, -1.0D+00, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.050011 6 Cl pz 37 -0.939809 6 Cl pz - 9 -0.496994 1 C pz 31 0.340895 6 Cl px - 29 -0.306080 6 Cl pz 35 -0.304094 6 Cl px - 5 0.270428 1 C pz 19 0.262432 3 H s - 21 -0.182357 4 H s 32 0.152682 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.238449D-01 - MO Center= 2.6D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.039620 6 Cl px 35 -0.932073 6 Cl px - 7 -0.509971 1 C px 33 -0.355843 6 Cl pz - 37 0.319321 6 Cl pz 27 -0.302864 6 Cl px - 3 0.259478 1 C px 23 -0.260591 5 H s - 21 0.215944 4 H s 9 0.185712 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.051768D-01 - MO Center= 1.3D-01, -6.8D-01, 5.5D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.298442 6 Cl py 32 -1.053564 6 Cl py - 34 0.837018 6 Cl s 8 0.679726 1 C py - 30 -0.659525 6 Cl s 9 -0.302770 1 C pz - 21 -0.303573 4 H s 23 -0.292352 5 H s - 28 0.292797 6 Cl py 7 -0.238767 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.566991D-01 - MO Center= 9.3D-02, 3.4D-01, 1.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.264738 1 C px 9 -0.656018 1 C pz - 3 -0.641427 1 C px 35 -0.597592 6 Cl px - 31 0.487955 6 Cl px 23 0.451010 5 H s - 21 -0.416891 4 H s 5 0.329055 1 C pz - 37 0.316599 6 Cl pz 33 -0.259697 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.741401D-01 - MO Center= -8.8D-02, 1.9D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.266243 1 C pz 5 -0.682866 1 C pz - 7 0.633108 1 C px 37 -0.606015 6 Cl pz - 33 0.490843 6 Cl pz 19 -0.421363 3 H s - 3 -0.371643 1 C px 35 -0.337605 6 Cl px - 31 0.276095 6 Cl px 21 0.261989 4 H s - - - center of mass - -------------- - x = 0.41009926 y = 0.36834230 z = 0.74730070 - - moments of inertia (a.u.) - ------------------ - 858.126531052279 11.282547122676 -8.595972246895 - 11.282547122676 70.433247513067 -160.611342352690 - -8.595972246895 -160.611342352690 812.020428851060 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.46 1.99 0.42 1.42 1.18 1.45 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.33 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.72 0.48 0.25 - 5 H 1 0.72 0.48 0.25 - 6 Cl 17 17.67 2.00 1.96 5.91 1.07 2.94 0.95 2.84 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.962562 0.000000 13.270324 - 1 0 1 0 -1.309582 0.000000 14.027435 - 1 0 0 1 -1.962879 0.000000 24.463803 - - 2 2 0 0 -19.864985 0.000000 14.491404 - 2 1 1 0 -1.226942 0.000000 -1.073266 - 2 1 0 1 -1.150234 0.000000 14.163455 - 2 0 2 0 -45.616903 0.000000 392.217106 - 2 0 1 1 -8.157704 0.000000 84.961546 - 2 0 0 2 -23.125387 0.000000 49.080292 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.152644 1.473533 -0.022934 -0.010870 0.016251 -0.018175 - 2 F 0.571766 5.182636 2.139540 0.001639 0.001034 0.003309 - 3 H 0.754131 2.190424 1.682698 0.007375 -0.000145 0.011807 - 4 H 0.783388 1.706659 -1.802114 0.001366 -0.003102 -0.000693 - 5 H -2.172621 1.301616 -0.060197 -0.002102 -0.004636 0.000242 - 6 Cl 0.569141 -2.744482 0.325009 0.002592 -0.009402 0.003510 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63861922487683 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13955219 1.33173408 -0.02116922 2.000 - 2 0.91684359 5.07885051 2.67271378 1.720 - 3 0.72812703 2.28058785 1.65532885 1.300 - 4 0.76587668 1.69056203 -1.80075814 1.300 - 5 -2.17188934 1.30064891 -0.06136728 1.300 - 6 0.54793997 -2.58992009 0.33421108 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 169 ) 169 - 2 ( 28, 450 ) 450 - 3 ( 4, 32 ) 32 - 4 ( 11, 167 ) 167 - 5 ( 16, 160 ) 160 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 108 - molecular surface = 89.860 angstrom**2 - molecular volume = 55.330 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 293.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 293.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6452702043 7.78D-03 2.28D-03 287.5 - 2 -595.6452789820 5.04D-04 3.92D-04 287.6 - 3 -595.6452791294 1.05D-04 8.48D-05 287.7 - 4 -595.6452789021 2.03D-05 1.50D-05 287.8 - 5 -595.6452789741 1.27D-06 1.03D-06 287.9 - 6 -595.6452790689 8.73D-07 3.98D-07 287.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6452790689 - (electrostatic) solvation energy = 595.6452790689 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645279068875 - One-electron energy = -1004.708632252334 - Two-electron energy = 320.294444946619 - Nuclear repulsion energy = 82.311060663128 - COSMO energy = 6.457847573712 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0554 - 2 -25.8365 - 3 -11.2215 - 4 -10.4461 - 5 -7.9097 - 6 -7.9072 - 7 -7.9072 - 8 -1.2636 - 9 -1.0463 - 10 -0.9070 - 11 -0.6006 - 12 -0.5910 - 13 -0.4567 - 14 -0.4222 - 15 -0.4199 - 16 -0.3688 - 17 -0.3663 - 18 -0.3340 - 19 0.1470 - 20 0.3059 - 21 0.3501 - 22 0.4573 - 23 0.7332 - 24 0.8140 - 25 0.8166 - 26 0.8834 - 27 0.9616 - 28 0.9839 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.263551D+00 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819652 2 F s 10 -0.252003 2 F s - 11 0.230058 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.046334D+00 - MO Center= 2.0D-01, -8.9D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.512135 6 Cl s 34 0.442537 6 Cl s - 26 -0.412169 6 Cl s 6 0.284989 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.070161D-01 - MO Center= -3.2D-02, 3.3D-01, -2.0D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.583511 1 C s 34 -0.310247 6 Cl s - 30 -0.263584 6 Cl s 26 0.222898 6 Cl s - 2 0.193623 1 C s 1 -0.189137 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.005558D-01 - MO Center= -1.8D-01, 6.7D-01, -2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327930 1 C px 7 0.253784 1 C px - 21 0.227543 4 H s 23 -0.219935 5 H s - 5 -0.207804 1 C pz 22 0.172305 4 H s - 24 -0.167613 5 H s 9 -0.162139 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.910445D-01 - MO Center= 6.5D-02, 9.3D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317432 1 C pz 9 0.277178 1 C pz - 19 0.230634 3 H s 3 0.190342 1 C px - 7 0.165143 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.566944D-01 - MO Center= 2.2D-01, -7.0D-01, 1.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481396 6 Cl py 36 0.415689 6 Cl py - 28 -0.228292 6 Cl py 8 -0.207007 1 C py - 4 -0.177480 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.221666D-01 - MO Center= 2.9D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.505616 6 Cl pz 37 0.477041 6 Cl pz - 31 0.267097 6 Cl px 35 0.251918 6 Cl px - 29 -0.236164 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.199430D-01 - MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.509502 6 Cl px 35 0.481508 6 Cl px - 33 -0.271572 6 Cl pz 37 -0.256686 6 Cl pz - 27 -0.237824 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.687539D-01 - MO Center= 4.8D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.569705 2 F px 12 0.454900 2 F px - 18 -0.288294 2 F pz 14 -0.230725 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.662695D-01 - MO Center= 4.8D-01, 2.6D+00, 1.4D+00, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.507095 2 F pz 14 0.401407 2 F pz - 16 0.284049 2 F px 17 -0.252171 2 F py - 12 0.225771 2 F px 13 -0.209650 2 F py - 20 0.155771 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.339857D-01 - MO Center= 4.1D-01, 2.1D+00, 1.2D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.508831 2 F py 13 0.411507 2 F py - 6 0.296150 1 C s 18 0.239584 2 F pz - 9 0.230343 1 C pz 20 -0.205385 3 H s - 14 0.192660 2 F pz 36 -0.174893 6 Cl py - 5 0.154123 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.470034D-01 - MO Center= 2.7D-02, 1.4D-01, 4.3D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.830147 1 C py 36 0.600173 6 Cl py - 6 -0.501300 1 C s 4 0.386051 1 C py - 34 0.300239 6 Cl s 32 0.283750 6 Cl py - 30 0.154066 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.058679D-01 - MO Center= -3.7D-01, 7.9D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.019010 1 C s 24 -1.362015 5 H s - 22 -1.332158 4 H s 9 -0.559652 1 C pz - 7 -0.377079 1 C px 20 -0.275572 3 H s - 8 0.202356 1 C py 30 0.150843 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.501219D-01 - MO Center= -3.4D-01, 7.8D-01, -4.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.548384 4 H s 24 -1.510199 5 H s - 7 -1.244897 1 C px 9 0.751131 1 C pz - 3 -0.249206 1 C px 8 -0.170167 1 C py - 5 0.150248 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.573448D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.159794 3 H s 9 -1.130576 1 C pz - 6 -0.901230 1 C s 7 -0.603260 1 C px - 8 -0.502183 1 C py 15 -0.373534 2 F s - 24 -0.357689 5 H s 22 -0.355519 4 H s - 17 0.334747 2 F py 5 -0.201411 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.331857D-01 - MO Center= 3.5D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705874 6 Cl s 34 -1.660758 6 Cl s - 32 -0.478397 6 Cl py 26 -0.389863 6 Cl s - 36 0.342739 6 Cl py 8 -0.173933 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.140480D-01 - MO Center= 2.5D-01, -1.1D+00, 1.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.056996 6 Cl pz 37 -0.960405 6 Cl pz - 31 0.403798 6 Cl px 35 -0.364305 6 Cl px - 9 -0.316357 1 C pz 29 -0.306487 6 Cl pz - 19 0.238768 3 H s 5 0.219676 1 C pz - 36 -0.205767 6 Cl py 32 0.194937 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.166256D-01 - MO Center= 2.6D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.049377 6 Cl px 35 -0.952717 6 Cl px - 33 -0.426171 6 Cl pz 37 0.387126 6 Cl pz - 7 -0.362597 1 C px 27 -0.304204 6 Cl px - 23 -0.226959 5 H s 3 0.209547 1 C px - 21 0.200669 4 H s 9 0.163213 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.833630D-01 - MO Center= 1.4D-01, -6.7D-01, 7.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.419640 6 Cl py 34 1.112792 6 Cl s - 32 -1.017721 6 Cl py 8 0.889123 1 C py - 30 -0.794133 6 Cl s 4 -0.309290 1 C py - 28 0.281095 6 Cl py 35 -0.263931 6 Cl px - 21 -0.239907 4 H s 23 -0.234945 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.616231D-01 - MO Center= 7.3D-02, 3.8D-01, 1.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.267767 1 C px 9 -0.724888 1 C pz - 3 -0.645159 1 C px 35 -0.565054 6 Cl px - 23 0.463486 5 H s 21 -0.450169 4 H s - 31 0.407881 6 Cl px 5 0.366931 1 C pz - 37 0.329580 6 Cl pz 33 -0.239409 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.838838D-01 - MO Center= -1.1D-01, 2.7D-01, -1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.261917 1 C pz 5 -0.703662 1 C pz - 7 0.696719 1 C px 37 -0.571458 6 Cl pz - 3 -0.412920 1 C px 33 0.407628 6 Cl pz - 19 -0.399767 3 H s 35 -0.336257 6 Cl px - 21 0.301626 4 H s 23 0.287874 5 H s - - - center of mass - -------------- - x = 0.49603154 y = 0.39450761 z = 0.89869786 - - moments of inertia (a.u.) - ------------------ - 834.927322705966 -23.241894800250 -22.198280691352 - -23.241894800250 105.544287123258 -203.479522746039 - -22.198280691352 -203.479522746039 760.597610189053 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.59 1.99 0.39 1.46 1.22 1.54 - 2 F 9 9.81 1.98 0.42 2.47 1.58 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.50 2.00 1.96 5.91 1.09 2.95 0.92 2.67 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.152420 0.000000 16.051373 - 1 0 1 0 -2.029057 0.000000 14.943216 - 1 0 0 1 -2.417310 0.000000 29.402200 - - 2 2 0 0 -20.259462 0.000000 18.620157 - 2 1 1 0 -3.040135 0.000000 16.798927 - 2 1 0 1 -2.226164 0.000000 25.144453 - 2 0 2 0 -44.083119 0.000000 366.575029 - 2 0 1 1 -10.716005 0.000000 107.935826 - 2 0 0 2 -25.465220 0.000000 72.178739 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.139552 1.331734 -0.021169 -0.009575 0.014440 -0.015585 - 2 F 0.916844 5.078851 2.672714 -0.001018 0.004133 -0.001603 - 3 H 0.728127 2.280588 1.655329 0.008359 -0.005207 0.012283 - 4 H 0.765877 1.690562 -1.800758 0.002289 0.000741 0.000664 - 5 H -2.171889 1.300649 -0.061367 -0.002164 -0.000939 0.002309 - 6 Cl 0.547940 -2.589920 0.334211 0.002109 -0.013168 0.001932 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.40 | - ---------------------------------------- - | WALL | 0.08 | 0.40 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64527906887520 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13030404 1.27528676 -0.01313506 2.000 - 2 1.33167558 4.86107780 3.29382611 1.720 - 3 0.71044177 2.30730313 1.63393366 1.300 - 4 0.75037618 1.68509149 -1.79898093 1.300 - 5 -2.16311408 1.29944173 -0.07372181 1.300 - 6 0.56029886 -2.45674381 0.37866000 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 179 ) 179 - 2 ( 29, 472 ) 472 - 3 ( 4, 11 ) 11 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 109 - molecular surface = 90.996 angstrom**2 - molecular volume = 56.102 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 294.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 294.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.861D+04 #integrals = 1.792D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6509305054 3.20D-03 8.55D-04 288.6 - 2 -595.6509324276 1.66D-04 1.38D-04 288.6 - 3 -595.6509326820 3.21D-05 2.68D-05 288.7 - 4 -595.6509326286 2.36D-06 1.48D-06 288.8 - 5 -595.6509325900 1.04D-06 4.74D-07 288.9 - 6 -595.6509325023 1.15D-06 6.62D-07 289.0 - 7 -595.6509324900 5.78D-07 4.70D-07 289.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6509324900 - (electrostatic) solvation energy = 595.6509324900 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.650932489992 - One-electron energy = -1005.739507376492 - Two-electron energy = 320.744983808511 - Nuclear repulsion energy = 82.877654048995 - COSMO energy = 6.465937028994 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0683 - 2 -25.8263 - 3 -11.2143 - 4 -10.4602 - 5 -7.9238 - 6 -7.9209 - 7 -7.9209 - 8 -1.2523 - 9 -1.0676 - 10 -0.9036 - 11 -0.5970 - 12 -0.5869 - 13 -0.4736 - 14 -0.4300 - 15 -0.4278 - 16 -0.3598 - 17 -0.3592 - 18 -0.3323 - 19 0.1605 - 20 0.3091 - 21 0.3482 - 22 0.4779 - 23 0.7318 - 24 0.8109 - 25 0.8128 - 26 0.8706 - 27 0.9604 - 28 0.9855 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.252313D+00 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821129 2 F s 10 -0.252389 2 F s - 11 0.230270 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.067562D+00 - MO Center= 2.0D-01, -8.2D-01, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513154 6 Cl s 34 0.427356 6 Cl s - 26 -0.410375 6 Cl s 6 0.295942 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.035839D-01 - MO Center= -2.6D-02, 3.0D-01, -1.1D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.593419 1 C s 34 -0.319500 6 Cl s - 30 -0.271043 6 Cl s 26 0.226687 6 Cl s - 1 -0.187775 1 C s 2 0.186267 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.970453D-01 - MO Center= -1.7D-01, 6.1D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.326815 1 C px 7 0.260676 1 C px - 21 0.218821 4 H s 23 -0.217995 5 H s - 5 -0.194359 1 C pz 22 0.167266 4 H s - 24 -0.167309 5 H s 9 -0.155447 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.868900D-01 - MO Center= 8.4D-02, 8.2D-01, 2.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318847 1 C pz 9 0.286432 1 C pz - 19 0.226941 3 H s 3 0.177088 1 C px - 7 0.158272 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.735651D-01 - MO Center= 2.1D-01, -7.1D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485293 6 Cl py 36 0.393598 6 Cl py - 28 -0.229287 6 Cl py 8 -0.222417 1 C py - 4 -0.206130 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.299934D-01 - MO Center= 3.0D-01, -1.1D+00, 2.6D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.502392 6 Cl pz 37 0.465246 6 Cl pz - 31 0.270183 6 Cl px 35 0.250046 6 Cl px - 29 -0.233527 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.277840D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.506693 6 Cl px 35 0.470478 6 Cl px - 33 -0.278830 6 Cl pz 37 -0.258915 6 Cl pz - 27 -0.235406 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.598467D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.581436 2 F px 12 0.463123 2 F px - 18 -0.272322 2 F pz 14 -0.217425 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.591678D-01 - MO Center= 7.0D-01, 2.6D+00, 1.7D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.465264 2 F pz 17 -0.369979 2 F py - 14 0.367821 2 F pz 13 -0.298756 2 F py - 16 0.241290 2 F px 12 0.191025 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.323398D-01 - MO Center= 6.0D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.457765 2 F py 13 0.374080 2 F py - 6 0.319026 1 C s 18 0.315845 2 F pz - 20 -0.271824 3 H s 14 0.258404 2 F pz - 9 0.238313 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.605410D-01 - MO Center= 5.2D-02, 7.9D-03, 5.7D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.867388 1 C py 36 0.707287 6 Cl py - 6 -0.676857 1 C s 34 0.403421 6 Cl s - 4 0.358759 1 C py 32 0.298281 6 Cl py - 30 0.153343 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.091092D-01 - MO Center= -3.7D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.972962 1 C s 24 -1.376079 5 H s - 22 -1.348554 4 H s 9 -0.617907 1 C pz - 7 -0.415444 1 C px 8 0.252941 1 C py - 20 -0.202357 3 H s 30 0.167364 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.482172D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.532135 4 H s 24 -1.503423 5 H s - 7 -1.242480 1 C px 9 0.746530 1 C pz - 3 -0.245789 1 C px 8 -0.169835 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.778944D-01 - MO Center= 3.6D-01, 1.1D+00, 8.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.118813 3 H s 9 -1.092936 1 C pz - 6 -0.933932 1 C s 7 -0.576992 1 C px - 8 -0.542663 1 C py 15 -0.361459 2 F s - 24 -0.304690 5 H s 17 0.303007 2 F py - 22 -0.301544 4 H s 5 -0.204597 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.318487D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.698441 6 Cl s 34 -1.694143 6 Cl s - 32 -0.500968 6 Cl py 26 -0.382781 6 Cl s - 36 0.323330 6 Cl py 8 -0.232421 1 C py - 28 0.151333 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.109343D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062451 6 Cl pz 37 -0.976162 6 Cl pz - 31 0.415022 6 Cl px 35 -0.376920 6 Cl px - 29 -0.306926 6 Cl pz 36 -0.264228 6 Cl py - 32 0.242449 6 Cl py 9 -0.234134 1 C pz - 19 0.224387 3 H s 5 0.185435 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.128109D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.058224 6 Cl px 35 -0.970893 6 Cl px - 33 -0.447940 6 Cl pz 37 0.411688 6 Cl pz - 27 -0.305700 6 Cl px 7 -0.284482 1 C px - 23 -0.209442 5 H s 21 0.187836 4 H s - 3 0.181217 1 C px 32 0.166998 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.705567D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.494531 6 Cl py 34 1.271464 6 Cl s - 32 -1.003847 6 Cl py 8 0.976460 1 C py - 30 -0.855789 6 Cl s 35 -0.322446 6 Cl px - 4 -0.315589 1 C py 6 -0.310263 1 C s - 28 0.277676 6 Cl py 31 0.232237 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.603838D-01 - MO Center= 6.5D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270262 1 C px 9 -0.729113 1 C pz - 3 -0.653961 1 C px 35 -0.554833 6 Cl px - 23 0.475346 5 H s 21 -0.461979 4 H s - 5 0.373387 1 C pz 31 0.365121 6 Cl px - 37 0.323502 6 Cl pz 33 -0.214386 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.855030D-01 - MO Center= -1.2D-01, 3.3D-01, -1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.292496 1 C pz 5 -0.718446 1 C pz - 7 0.720981 1 C px 37 -0.549005 6 Cl pz - 3 -0.420019 1 C px 19 -0.394943 3 H s - 33 0.353654 6 Cl pz 21 0.325053 4 H s - 23 0.312065 5 H s 35 -0.313294 6 Cl px - - - center of mass - -------------- - x = 0.61778264 y = 0.39251480 z = 1.09319728 - - moments of inertia (a.u.) - ------------------ - 813.450641594720 -56.218800263309 -44.149137451895 - -56.218800263309 158.977322277466 -242.506344332264 - -44.149137451895 -242.506344332264 703.140980758900 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.39 2.00 1.96 5.91 1.10 2.97 0.91 2.55 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.472061 0.000000 20.026041 - 1 0 1 0 -2.332496 0.000000 14.928612 - 1 0 0 1 -2.991994 0.000000 35.764076 - - 2 2 0 0 -21.030177 0.000000 27.145860 - 2 1 1 0 -4.796035 0.000000 33.955491 - 2 1 0 1 -3.920034 0.000000 43.064178 - 2 0 2 0 -41.853229 0.000000 334.885597 - 2 0 1 1 -13.057114 0.000000 128.831534 - 2 0 0 2 -28.727367 0.000000 105.993674 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.130304 1.275287 -0.013135 -0.005519 0.003755 -0.009609 - 2 F 1.331676 4.861078 3.293826 -0.000447 0.007132 0.000391 - 3 H 0.710442 2.307303 1.633934 0.005344 -0.003983 0.007718 - 4 H 0.750376 1.685091 -1.798981 0.001990 0.001590 -0.000024 - 5 H -2.163114 1.299442 -0.073722 -0.001620 0.000119 0.001884 - 6 Cl 0.560299 -2.456744 0.378660 0.000252 -0.008612 -0.000360 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.40 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.65093248999187 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13018158 1.27541149 -0.01249946 2.000 - 2 1.76065359 4.59262102 3.95156174 1.720 - 3 0.69195501 2.30824684 1.60673182 1.300 - 4 0.73362966 1.67991584 -1.80517447 1.300 - 5 -2.16057830 1.30357164 -0.09118067 1.300 - 6 0.61516680 -2.34457129 0.46830937 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 22, 195 ) 195 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 106 - molecular surface = 92.836 angstrom**2 - molecular volume = 57.289 angstrom**3 - G(cav/disp) = 1.324 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 295.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 295.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.770D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6523410440 1.82D-03 4.69D-04 289.7 - 2 -595.6523417437 1.10D-04 5.99D-05 289.8 - 3 -595.6523419417 1.35D-05 7.86D-06 289.9 - 4 -595.6523420909 1.61D-06 1.26D-06 289.9 - 5 -595.6523421299 3.41D-07 1.36D-07 290.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6523421299 - (electrostatic) solvation energy = 595.6523421299 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652342129919 - One-electron energy = -1005.092746085852 - Two-electron energy = 320.380754431476 - Nuclear repulsion energy = 82.606168721174 - COSMO energy = 6.453480803282 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0755 - 2 -25.8138 - 3 -11.2187 - 4 -10.4681 - 5 -7.9319 - 6 -7.9286 - 7 -7.9286 - 8 -1.2387 - 9 -1.0816 - 10 -0.9077 - 11 -0.6010 - 12 -0.5942 - 13 -0.4843 - 14 -0.4333 - 15 -0.4323 - 16 -0.3488 - 17 -0.3487 - 18 -0.3296 - 19 0.1651 - 20 0.3092 - 21 0.3447 - 22 0.4610 - 23 0.7304 - 24 0.8092 - 25 0.8097 - 26 0.8645 - 27 0.9547 - 28 0.9784 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238689D+00 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826059 2 F s 10 -0.253045 2 F s - 11 0.230074 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.081637D+00 - MO Center= 2.2D-01, -7.4D-01, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509289 6 Cl s 34 0.412626 6 Cl s - 26 -0.405537 6 Cl s 6 0.311216 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.077186D-01 - MO Center= -9.6D-03, 2.8D-01, 9.1D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.591317 1 C s 34 -0.331334 6 Cl s - 30 -0.283522 6 Cl s 26 0.235343 6 Cl s - 1 -0.185748 1 C s 2 0.183055 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.010382D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321227 1 C px 7 0.260142 1 C px - 21 0.218694 4 H s 23 -0.212102 5 H s - 5 -0.202249 1 C pz 9 -0.165020 1 C pz - 22 0.163060 4 H s 24 -0.158939 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.942169D-01 - MO Center= 5.9D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317762 1 C pz 9 0.283484 1 C pz - 19 0.230199 3 H s 3 0.187460 1 C px - 7 0.166145 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.842946D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.480842 6 Cl py 36 0.372819 6 Cl py - 8 -0.236469 1 C py 28 -0.226633 6 Cl py - 4 -0.224887 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.333026D-01 - MO Center= 3.3D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.511058 6 Cl pz 37 0.469052 6 Cl pz - 31 0.250055 6 Cl px 29 -0.236854 6 Cl pz - 35 0.229407 6 Cl px - - Vector 15 Occ=2.000000D+00 E=-4.323462D-01 - MO Center= 2.8D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.513879 6 Cl px 35 0.472528 6 Cl px - 33 -0.264899 6 Cl pz 37 -0.243653 6 Cl pz - 27 -0.238121 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.488131D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.592379 2 F px 12 0.470690 2 F px - 18 -0.252705 2 F pz 14 -0.201037 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.487214D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.482595 2 F py 18 -0.396757 2 F pz - 13 0.384332 2 F py 14 -0.314423 2 F pz - 16 -0.156502 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.295939D-01 - MO Center= 8.4D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.401573 2 F pz 17 0.385931 2 F py - 14 0.327917 2 F pz 13 0.314565 2 F py - 20 -0.315286 3 H s 6 0.307824 1 C s - 9 0.213833 1 C pz 16 0.181764 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.651469D-01 - MO Center= 7.3D-02, -3.5D-02, 7.9D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.877877 1 C py 6 -0.783501 1 C s - 36 0.759901 6 Cl py 34 0.463546 6 Cl s - 4 0.343787 1 C py 32 0.303644 6 Cl py - 7 -0.159869 1 C px 35 -0.155480 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.091645D-01 - MO Center= -3.8D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.962576 1 C s 24 -1.379973 5 H s - 22 -1.353652 4 H s 9 -0.635033 1 C pz - 7 -0.426266 1 C px 8 0.265422 1 C py - 20 -0.189892 3 H s 30 0.176028 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.446590D-01 - MO Center= -3.5D-01, 7.7D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.528012 4 H s 24 -1.500401 5 H s - 7 -1.240658 1 C px 9 0.744354 1 C pz - 3 -0.244175 1 C px 8 -0.165195 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.609534D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.044150 3 H s 9 -1.081232 1 C pz - 6 -0.903371 1 C s 7 -0.569080 1 C px - 8 -0.527837 1 C py 22 -0.316043 4 H s - 24 -0.314365 5 H s 15 -0.270651 2 F s - 5 -0.211918 1 C pz 17 0.209480 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.303580D-01 - MO Center= 4.0D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.714897 6 Cl s 30 1.696769 6 Cl s - 32 -0.504475 6 Cl py 26 -0.379765 6 Cl s - 36 0.306934 6 Cl py 8 -0.257274 1 C py - 28 0.152655 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.092429D-01 - MO Center= 3.0D-01, -1.1D+00, 2.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.070362 6 Cl pz 37 -0.987809 6 Cl pz - 31 0.390620 6 Cl px 35 -0.355931 6 Cl px - 29 -0.308624 6 Cl pz 36 -0.293470 6 Cl py - 32 0.277261 6 Cl py 9 -0.224138 1 C pz - 19 0.215489 3 H s 5 0.169375 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.097129D-01 - MO Center= 2.9D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.067533 6 Cl px 35 -0.984014 6 Cl px - 33 -0.432205 6 Cl pz 37 0.399000 6 Cl pz - 27 -0.307887 6 Cl px 7 -0.263421 1 C px - 23 -0.208088 5 H s 21 0.180431 4 H s - 32 0.175854 6 Cl py 3 0.174958 1 C px - - Vector 26 Occ=0.000000D+00 E= 8.644951D-01 - MO Center= 2.0D-01, -7.2D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.521107 6 Cl py 34 1.336989 6 Cl s - 8 0.998040 1 C py 32 -0.997388 6 Cl py - 30 -0.875123 6 Cl s 35 -0.360979 6 Cl px - 6 -0.347766 1 C s 4 -0.308242 1 C py - 28 0.276558 6 Cl py 37 -0.269528 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.547353D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.266554 1 C px 9 -0.736726 1 C pz - 3 -0.653596 1 C px 35 -0.557073 6 Cl px - 23 0.473342 5 H s 21 -0.467578 4 H s - 5 0.378775 1 C pz 31 0.352016 6 Cl px - 37 0.326100 6 Cl pz 33 -0.206380 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.784241D-01 - MO Center= -1.1D-01, 3.6D-01, -1.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.331635 1 C pz 7 0.744499 1 C px - 5 -0.715306 1 C pz 37 -0.539382 6 Cl pz - 19 -0.431627 3 H s 3 -0.412269 1 C px - 33 0.327490 6 Cl pz 21 0.315215 4 H s - 23 0.307345 5 H s 35 -0.301259 6 Cl px - - - center of mass - -------------- - x = 0.76326713 y = 0.37546452 z = 1.31912960 - - moments of inertia (a.u.) - ------------------ - 802.833792486540 -81.435193698983 -72.792955796225 - -81.435193698983 228.038365551730 -272.588409241397 - -72.792955796225 -272.588409241397 650.529436755876 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.27 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.893068 0.000000 24.787635 - 1 0 1 0 -2.443884 0.000000 14.420080 - 1 0 0 1 -3.704533 0.000000 43.160695 - - 2 2 0 0 -22.150031 0.000000 40.119219 - 2 1 1 0 -6.416248 0.000000 47.271951 - 2 1 0 1 -6.271949 0.000000 67.507708 - 2 0 2 0 -39.745343 0.000000 302.888224 - 2 0 1 1 -15.319288 0.000000 145.128169 - 2 0 0 2 -33.060845 0.000000 150.111387 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.130182 1.275411 -0.012499 -0.003212 -0.001725 -0.007233 - 2 F 1.760654 4.592621 3.951562 0.002279 0.007972 0.006244 - 3 H 0.691955 2.308247 1.606732 0.002025 -0.001946 0.002317 - 4 H 0.733630 1.679916 -1.805174 0.000499 0.000239 -0.000209 - 5 H -2.160578 1.303572 -0.091181 -0.001038 -0.000046 0.000410 - 6 Cl 0.615167 -2.344571 0.468309 -0.000553 -0.004495 -0.001528 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65234212991936 - neb: sum0a,sum0b,sum0,sum0_old= 4.0715202876834139E-002 3.5540342243248535E-002 3.5540342243248535E-002 4.0715202876834139E-002 1 T 0.10000000000000002 - neb: imax,Gmax= 114 8.0565295126706987E-002 - - neb: Path Energy # 1 - neb: ---------------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.75760960201887 - neb: 3 -595.73214158630037 - neb: 4 -595.68329188608948 - neb: 5 -595.64557845983893 - neb: 6 -595.63861922487683 - neb: 7 -595.64527906887520 - neb: 8 -595.65093248999187 - neb: 9 -595.65234212991936 - neb: 10 -595.64653344787507 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264208007558 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.75760960201887 -C -0.129425 1.216610 0.012103 -F -0.224754 2.625459 0.194724 -H 0.426744 0.945621 0.887458 -H 0.408448 0.927648 -0.889970 -H -1.095104 0.716704 -0.007864 -Cl 0.311271 -1.805048 0.157467 - 6 - energy= -595.73214158630037 -C -0.127158 1.176278 0.012064 -F -0.074941 2.640294 0.464134 -H 0.428049 0.944843 0.887539 -H 0.399404 0.927431 -0.923056 -H -1.120163 0.713313 -0.027219 -Cl 0.328938 -1.672603 0.189747 - 6 - energy= -595.68329188608948 -C -0.111981 1.051151 0.001827 -F 0.052105 2.691442 0.692163 -H 0.425329 0.998717 0.899314 -H 0.408308 0.912823 -0.942893 -H -1.140000 0.697323 -0.031283 -Cl 0.320678 -1.605352 0.185220 - 6 - energy= -595.64557845983893 -C -0.096866 0.903684 -0.008933 -F 0.165763 2.739562 0.898195 -H 0.414556 1.080907 0.899100 -H 0.414403 0.905181 -0.952538 -H -1.149387 0.689195 -0.031584 -Cl 0.310770 -1.538477 0.179365 - 6 - energy= -595.63861922487683 -C -0.080776 0.779760 -0.012136 -F 0.302566 2.742532 1.132196 -H 0.399069 1.159122 0.890445 -H 0.414551 0.903125 -0.953637 -H -1.149701 0.688785 -0.031855 -Cl 0.301176 -1.452317 0.171987 - 6 - energy= -595.64527906887520 -C -0.073848 0.704723 -0.011202 -F 0.485173 2.687611 1.414339 -H 0.385308 1.206835 0.875962 -H 0.405284 0.894607 -0.952920 -H -1.149314 0.688273 -0.032474 -Cl 0.289957 -1.370526 0.176857 - 6 - energy= -595.65093248999187 -C -0.068954 0.674852 -0.006951 -F 0.704692 2.572371 1.743017 -H 0.375949 1.220972 0.864640 -H 0.397082 0.891712 -0.951979 -H -1.144670 0.687635 -0.039012 -Cl 0.296497 -1.300052 0.200378 - 6 - energy= -595.65234212991936 -C -0.068889 0.674918 -0.006614 -F 0.931697 2.430309 2.091076 -H 0.366167 1.221471 0.850246 -H 0.388220 0.888973 -0.955257 -H -1.143328 0.689820 -0.048251 -Cl 0.325532 -1.240693 0.247819 - 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 - -@neb -@neb NEB Method -@neb algorithm = 3 (QN Fixed Point - Damped Verlet) -@neb maxiter = 10 -@neb nbeads = 10 -@neb nhist = 10 -@neb natoms = 6 -@neb stepsize = 0.100E+00 -@neb trust = 0.100E+00 -@neb kbeads = 0.100E+01 -@neb Gmax tolerance = 0.450E-03 -@neb Grms tolerance = 0.300E-03 -@neb Xmax tolerance = 0.180E-03 -@neb Xrms tolerance = 0.120E-03 -@neb - -@neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime -@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 1 -595.676257 -595.645578 -595.762642 -595.638619 0.08057 0.01405 0.00150 0.00032 296.2 - - - it,converged= 1 F - neb: iteration # 2 - neb: using fixed point - neb: ||,= 7.0154960474086731E-002 0.12629214698818084 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24259689 2.29735783 0.02704045 2.000 - 2 -0.42882752 4.96207263 0.36125364 1.720 - 3 0.80816287 1.78076935 1.67650820 1.300 - 4 0.77108118 1.75812398 -1.67920451 1.300 - 5 -2.06818501 1.35943595 -0.01353544 1.300 - 6 0.58858929 -3.41362166 0.29761285 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 171 ) 171 - 2 ( 23, 358 ) 358 - 3 ( 10, 132 ) 132 - 4 ( 10, 144 ) 144 - 5 ( 14, 138 ) 138 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 89.799 angstrom**2 - molecular volume = 55.417 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 296.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 296.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.682D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7581782890 1.16D-02 4.39D-03 290.7 - 2 -595.7581876588 1.63D-04 5.61D-05 290.7 - 3 -595.7581871147 1.60D-05 6.47D-06 290.8 - 4 -595.7581871868 2.26D-06 8.49D-07 290.9 - 5 -595.7581872083 4.69D-07 1.51D-07 290.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7581872083 - (electrostatic) solvation energy = 595.7581872083 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.758187208270 - One-electron energy = -1003.201164058289 - Two-electron energy = 319.033518114066 - Nuclear repulsion energy = 81.870286276639 - COSMO energy = 6.539172459314 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9723 - 2 -26.1081 - 3 -11.2215 - 4 -10.3613 - 5 -7.8241 - 6 -7.8241 - 7 -7.8241 - 8 -1.5362 - 9 -0.9470 - 10 -0.9235 - 11 -0.6622 - 12 -0.6529 - 13 -0.6205 - 14 -0.5029 - 15 -0.5022 - 16 -0.3627 - 17 -0.3625 - 18 -0.3591 - 19 0.3035 - 20 0.3437 - 21 0.3648 - 22 0.3872 - 23 0.7438 - 24 0.8684 - 25 0.8727 - 26 0.8827 - 27 0.9588 - 28 0.9623 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.470146D-01 - MO Center= 2.0D-01, -1.0D+00, 1.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.482920 6 Cl s 30 0.478512 6 Cl s - 26 -0.400444 6 Cl s 6 0.276067 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.234934D-01 - MO Center= -1.5D-02, 5.1D-01, 6.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.500486 1 C s 34 -0.294424 6 Cl s - 30 -0.279141 6 Cl s 15 -0.246262 2 F s - 26 0.236561 6 Cl s 2 0.183909 1 C s - 1 -0.173454 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.621760D-01 - MO Center= -1.7D-01, 1.9D+00, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.332499 2 F pz 14 0.309167 2 F pz - 5 0.224573 1 C pz 16 0.223092 2 F px - 9 0.209493 1 C pz 12 0.206720 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.528844D-01 - MO Center= -2.1D-01, 2.0D+00, 5.7D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.364912 2 F px 12 0.338432 2 F px - 18 -0.225143 2 F pz 7 0.219655 1 C px - 3 0.212480 1 C px 14 -0.208732 2 F pz - - Vector 13 Occ=2.000000D+00 E=-6.204750D-01 - MO Center= -1.7D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.465314 2 F py 13 0.392359 2 F py - 4 -0.266657 1 C py 18 0.166040 2 F pz - - Vector 14 Occ=2.000000D+00 E=-5.028642D-01 - MO Center= -2.5D-01, 1.7D+00, 2.0D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.405723 2 F px 12 0.340096 2 F px - 3 -0.286324 1 C px 24 0.225248 5 H s - 23 0.204947 5 H s 19 -0.185122 3 H s - 20 -0.176362 3 H s 18 0.159377 2 F pz - 7 -0.155964 1 C px - - Vector 15 Occ=2.000000D+00 E=-5.021952D-01 - MO Center= -4.5D-02, 1.7D+00, -2.9D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.394314 2 F pz 14 0.330648 2 F pz - 5 -0.283960 1 C pz 22 0.245309 4 H s - 21 0.222649 4 H s 9 -0.157194 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.626818D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580365 6 Cl pz 33 0.549143 6 Cl pz - 29 -0.262879 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.625020D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.581315 6 Cl px 31 0.550425 6 Cl px - 27 -0.263450 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.590559D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575474 6 Cl py 32 0.552672 6 Cl py - 28 -0.263673 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.035241D-01 - MO Center= -4.6D-02, 9.8D-01, 8.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.849838 1 C s 20 -1.155907 3 H s - 22 -0.959415 4 H s 24 -0.949318 5 H s - 8 -0.894329 1 C py 15 0.271928 2 F s - 4 -0.210807 1 C py 7 0.171270 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.436971D-01 - MO Center= -2.0D-01, 1.0D+00, -2.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.059819 1 C s 22 -1.011973 4 H s - 24 -0.897378 5 H s 9 -0.826800 1 C pz - 20 0.782552 3 H s 7 -0.474699 1 C px - 15 -0.409822 2 F s 8 0.360379 1 C py - 17 0.344580 2 F py 5 -0.182816 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.647746D-01 - MO Center= -3.7D-01, 8.4D-01, -3.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.510997 5 H s 22 1.413227 4 H s - 7 -1.193655 1 C px 9 0.642358 1 C pz - 3 -0.284899 1 C px 8 -0.159003 1 C py - 16 0.157036 2 F px 5 0.154465 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.872125D-01 - MO Center= 2.3D-01, 1.1D+00, 5.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.559001 3 H s 9 -0.952090 1 C pz - 6 -0.874433 1 C s 8 -0.615591 1 C py - 15 0.524091 2 F s 7 -0.460440 1 C px - 22 -0.412351 4 H s 17 -0.407365 2 F py - 24 -0.387579 5 H s 5 -0.207162 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.438454D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744846 6 Cl s 34 -1.609156 6 Cl s - 26 -0.416540 6 Cl s 6 -0.398429 1 C s - 4 -0.259292 1 C py 32 -0.198185 6 Cl py - 20 0.187828 3 H s 36 0.178265 6 Cl py - 8 0.150107 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.684156D-01 - MO Center= 2.6D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.826095 6 Cl pz 31 0.819027 6 Cl px - 37 0.763412 6 Cl pz 35 -0.757227 6 Cl px - 9 0.360878 1 C pz 7 -0.351946 1 C px - 21 0.247453 4 H s 29 0.240107 6 Cl pz - 27 -0.238026 6 Cl px 23 -0.164705 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.727147D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.846910 6 Cl px 33 0.813685 6 Cl pz - 35 -0.784528 6 Cl px 37 -0.754764 6 Cl pz - 9 -0.350096 1 C pz 7 -0.333984 1 C px - 27 -0.245977 6 Cl px 29 -0.236262 6 Cl pz - 23 -0.198021 5 H s 19 0.177162 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.826557D-01 - MO Center= 1.8D-01, -9.6D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.026824 6 Cl py 36 -0.924128 6 Cl py - 4 -0.504377 1 C py 8 0.379355 1 C py - 6 -0.341686 1 C s 28 -0.299947 6 Cl py - 33 0.229938 6 Cl pz 20 0.218689 3 H s - 37 -0.217822 6 Cl pz 19 0.171083 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.587540D-01 - MO Center= -1.7D-01, 1.0D+00, -1.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.236883 1 C pz 7 0.734942 1 C px - 5 -0.657300 1 C pz 19 -0.516355 3 H s - 3 -0.396383 1 C px 37 -0.320926 6 Cl pz - 33 0.319232 6 Cl pz 23 0.279449 5 H s - 21 0.266306 4 H s 20 -0.180577 3 H s - - Vector 28 Occ=0.000000D+00 E= 9.623451D-01 - MO Center= -4.1D-02, 9.5D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.147105 1 C px 9 -0.683179 1 C pz - 3 -0.636864 1 C px 21 -0.466226 4 H s - 23 0.460128 5 H s 5 0.381298 1 C pz - 35 -0.350011 6 Cl px 31 0.346951 6 Cl px - 37 0.219719 6 Cl pz 33 -0.218232 6 Cl pz - - - center of mass - -------------- - x = 0.13090635 y = 0.10734732 z = 0.25479580 - - moments of inertia (a.u.) - ------------------ - 952.761256457740 118.360699987689 -0.891316449853 - 118.360699987689 27.481652584656 2.596880846021 - -0.891316449853 2.596880846021 966.680578026939 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.28 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.493885 0.000000 4.202048 - 1 0 1 0 2.244514 0.000000 5.309562 - 1 0 0 1 -0.421920 0.000000 8.456712 - - 2 2 0 0 -20.572830 0.000000 13.422674 - 2 1 1 0 2.758930 0.000000 -56.668367 - 2 1 0 1 -0.066995 0.000000 1.632403 - 2 0 2 0 -40.203083 0.000000 459.474624 - 2 0 1 1 0.390062 0.000000 -0.750285 - 2 0 0 2 -20.251576 0.000000 8.315264 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.242597 2.297358 0.027040 -0.000872 0.007848 -0.008458 - 2 F -0.428828 4.962073 0.361254 0.010539 -0.002063 0.017060 - 3 H 0.808163 1.780769 1.676508 -0.007868 0.010293 0.000415 - 4 H 0.771081 1.758124 -1.679205 0.001531 -0.011780 -0.006115 - 5 H -2.068185 1.359436 -0.013535 -0.002711 -0.011420 -0.003277 - 6 Cl 0.588589 -3.413622 0.297613 -0.000619 0.007123 0.000375 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75818720826965 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.23309760 2.22650616 0.03223826 2.000 - 2 -0.14456483 4.98345683 0.87092433 1.720 - 3 0.81010899 1.77397068 1.67603826 1.300 - 4 0.75343278 1.76116280 -1.73857928 1.300 - 5 -2.11496982 1.35623246 -0.04861758 1.300 - 6 0.62163392 -3.16294699 0.35791437 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 18, 169 ) 169 - 2 ( 24, 368 ) 368 - 3 ( 10, 123 ) 123 - 4 ( 10, 149 ) 149 - 5 ( 14, 140 ) 140 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 104 - molecular surface = 89.662 angstrom**2 - molecular volume = 55.278 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 297.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 297.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.907D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7337733494 2.37D-02 5.58D-03 291.6 - 2 -595.7338119256 4.22D-04 1.76D-04 291.6 - 3 -595.7338119792 4.58D-05 1.76D-05 291.7 - 4 -595.7338118863 5.83D-06 1.78D-06 291.8 - 5 -595.7338119094 1.27D-06 4.22D-07 291.9 - 6 -595.7338118484 6.45D-07 2.25D-07 291.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7338118484 - (electrostatic) solvation energy = 595.7338118484 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.733811848447 - One-electron energy = -1004.367027138818 - Two-electron energy = 319.753953061421 - Nuclear repulsion energy = 82.284210952935 - COSMO energy = 6.595051276016 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9721 - 2 -26.0869 - 3 -11.2283 - 4 -10.3611 - 5 -7.8239 - 6 -7.8239 - 7 -7.8239 - 8 -1.4951 - 9 -0.9509 - 10 -0.9190 - 11 -0.6502 - 12 -0.6249 - 13 -0.5803 - 14 -0.5075 - 15 -0.4991 - 16 -0.3628 - 17 -0.3626 - 18 -0.3571 - 19 0.2811 - 20 0.3084 - 21 0.3579 - 22 0.3837 - 23 0.7431 + 1 -103.9784 + 2 -25.7460 + 3 -11.4115 + 4 -10.3680 + 5 -7.8309 + 6 -7.8309 + 7 -7.8309 + 8 -1.1941 + 9 -0.9468 + 10 -0.8928 + 11 -0.5264 + 12 -0.3690 + 13 -0.3690 + 14 -0.3690 + 15 -0.3136 + 16 -0.3030 + 17 -0.3030 + 18 -0.3030 + 19 -0.1083 + 20 -0.0226 + 21 0.0048 + 22 0.2555 + 23 0.7294 24 0.8660 - 25 0.8740 - 26 0.8986 - 27 0.9610 - 28 0.9685 + 25 0.8661 + 26 0.8661 + 27 0.8753 + 28 0.9116 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.495087D+00 - MO Center= -7.8D-02, 2.5D+00, 4.3D-01, r^2= 4.2D-01 + Vector 8 Occ=2.000000D+00 E=-1.194090D+00 + MO Center= 1.6D+00, 7.4D+00, 3.8D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.781705 2 F s 10 -0.246415 2 F s - 11 0.234973 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-9.508602D-01 - MO Center= 2.1D-01, -8.7D-01, 1.5D-01, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-9.468453D-01 + MO Center= 1.5D+00, -4.1D+00, 2.0D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.468618 6 Cl s 34 0.470384 6 Cl s - 26 -0.391751 6 Cl s 6 0.295695 1 C s + 34 0.565320 6 Cl s 30 0.554580 6 Cl s + 26 -0.465336 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.189972D-01 - MO Center= 2.2D-02, 4.0D-01, 1.0D-01, r^2= 3.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.927896D-01 + MO Center= -6.7D-02, 4.6D-01, -9.9D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.504418 1 C s 34 -0.315419 6 Cl s - 30 -0.294436 6 Cl s 26 0.250541 6 Cl s - 15 -0.215859 2 F s 2 0.182430 1 C s - 1 -0.172760 1 C s + 6 0.618650 1 C s 2 0.262894 1 C s + 1 -0.210693 1 C s 21 0.209309 4 H s - Vector 11 Occ=2.000000D+00 E=-6.501980D-01 - MO Center= -9.5D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-5.263979D-01 + MO Center= -3.2D-01, 3.9D-01, -5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.253197 1 C pz 17 -0.236858 2 F py - 18 0.227850 2 F pz 14 0.211997 2 F pz - 13 -0.210556 2 F py 9 0.207120 1 C pz - 16 0.175071 2 F px 12 0.161465 2 F px - 19 0.160039 3 H s + 6 0.469064 1 C s 5 0.375721 1 C pz + 9 0.311980 1 C pz 21 -0.216589 4 H s + 3 -0.215182 1 C px 22 -0.210962 4 H s + 7 -0.177133 1 C px - Vector 12 Occ=2.000000D+00 E=-6.249089D-01 - MO Center= -1.3D-01, 1.9D+00, 1.6D-01, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-3.690037D-01 + MO Center= 1.5D+00, -4.1D+00, 2.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.345818 2 F px 12 0.317376 2 F px - 7 0.238233 1 C px 3 0.228523 1 C px - 18 -0.207820 2 F pz 14 -0.190738 2 F pz + 36 0.526949 6 Cl py 32 0.499468 6 Cl py + 37 -0.242275 6 Cl pz 28 -0.239013 6 Cl py + 33 -0.229640 6 Cl pz - Vector 13 Occ=2.000000D+00 E=-5.803350D-01 - MO Center= -7.0D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 + Vector 13 Occ=2.000000D+00 E=-3.689868D-01 + MO Center= 1.5D+00, -4.1D+00, 2.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.353304 2 F py 18 0.342168 2 F pz - 13 0.294118 2 F py 14 0.294884 2 F pz - 4 -0.231159 1 C py 8 -0.167458 1 C py + 37 0.445281 6 Cl pz 33 0.422098 6 Cl pz + 35 -0.335813 6 Cl px 31 -0.318328 6 Cl px + 29 -0.201985 6 Cl pz 36 0.168771 6 Cl py + 32 0.159984 6 Cl py 27 0.152328 6 Cl px - Vector 14 Occ=2.000000D+00 E=-5.075134D-01 - MO Center= -1.8D-01, 1.7D+00, 8.2D-02, r^2= 1.8D+00 + Vector 14 Occ=2.000000D+00 E=-3.689837D-01 + MO Center= 1.5D+00, -4.1D+00, 2.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.397759 2 F px 12 0.336458 2 F px - 3 -0.255210 1 C px 24 0.215650 5 H s - 18 -0.209026 2 F pz 22 -0.208237 4 H s - 23 0.191902 5 H s 21 -0.184020 4 H s - 14 -0.176607 2 F pz + 35 0.472834 6 Cl px 31 0.448225 6 Cl px + 37 0.287332 6 Cl pz 33 0.272377 6 Cl pz + 27 -0.214486 6 Cl px 36 0.182734 6 Cl py + 32 0.173223 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.991139D-01 - MO Center= 1.2D-02, 1.8D+00, 3.8D-01, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-3.135719D-01 + MO Center= -1.7D+00, -4.6D-02, -1.8D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.322154 2 F pz 17 -0.281055 2 F py - 14 0.274482 2 F pz 5 -0.242983 1 C pz - 13 -0.231700 2 F py 19 -0.219601 3 H s - 16 0.206012 2 F px 12 0.174648 2 F px - 20 -0.172905 3 H s 9 -0.154162 1 C pz + 24 0.661430 5 H s 7 -0.256811 1 C px + 23 0.206364 5 H s 9 -0.185711 1 C pz + 3 -0.169429 1 C px - Vector 16 Occ=2.000000D+00 E=-3.628129D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.029814D-01 + MO Center= 1.6D+00, 7.4D+00, 3.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.537190 6 Cl pz 33 0.508284 6 Cl pz - 29 -0.243325 6 Cl pz 35 0.214011 6 Cl px - 31 0.202564 6 Cl px + 17 0.526158 2 F py 13 0.406253 2 F py + 18 0.357617 2 F pz 14 0.276120 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.625875D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.029736D-01 + MO Center= 1.6D+00, 7.4D+00, 3.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.540827 6 Cl px 31 0.511836 6 Cl px - 27 -0.244995 6 Cl px 37 -0.209657 6 Cl pz - 33 -0.198351 6 Cl pz + 18 -0.444525 2 F pz 16 0.441608 2 F px + 14 -0.343227 2 F pz 12 0.340975 2 F px + 17 0.181251 2 F py - Vector 18 Occ=2.000000D+00 E=-3.570947D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.029735D-01 + MO Center= 1.6D+00, 7.4D+00, 3.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.572531 6 Cl py 32 0.546948 6 Cl py - 28 -0.261014 6 Cl py + 16 0.457942 2 F px 12 0.353587 2 F px + 17 -0.340264 2 F py 18 0.316197 2 F pz + 13 -0.262726 2 F py 14 0.244143 2 F pz - Vector 19 Occ=0.000000D+00 E= 2.810717D-01 - MO Center= -4.4D-02, 1.4D+00, 2.0D-01, r^2= 2.0D+00 + Vector 19 Occ=0.000000D+00 E=-1.083442D-01 + MO Center= 2.3D-01, 2.5D+00, 6.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.967129 3 H s 8 0.865709 1 C py - 15 -0.443264 2 F s 17 0.379250 2 F py - 6 -0.376224 1 C s 9 -0.363839 1 C pz - 4 0.339627 1 C py 7 -0.323944 1 C px - 13 0.212452 2 F py 18 0.165402 2 F pz + 20 0.690893 3 H s 19 0.338117 3 H s + 24 0.183397 5 H s - Vector 20 Occ=0.000000D+00 E= 3.083978D-01 - MO Center= -2.7D-01, 8.1D-01, -3.7D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E=-2.263423D-02 + MO Center= -7.7D-01, 3.4D-01, -1.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.118631 1 C s 22 -1.271232 4 H s - 24 -1.230807 5 H s 20 -0.564183 3 H s - 9 -0.357580 1 C pz 8 -0.331673 1 C py - 1 -0.169610 1 C s 30 0.155348 6 Cl s + 7 0.467204 1 C px 24 0.449289 5 H s + 3 0.337583 1 C px 9 0.305239 1 C pz + 5 0.222512 1 C pz 20 -0.176619 3 H s - Vector 21 Occ=0.000000D+00 E= 3.578897D-01 - MO Center= -3.6D-01, 8.5D-01, -4.0D-01, r^2= 2.6D+00 + Vector 21 Occ=0.000000D+00 E= 4.823999D-03 + MO Center= -2.6D-01, 4.5D-01, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.450586 5 H s 22 1.407161 4 H s - 7 -1.148430 1 C px 9 0.662904 1 C pz - 3 -0.280053 1 C px 5 0.163120 1 C pz - 8 -0.156147 1 C py + 8 0.645062 1 C py 4 0.418152 1 C py + 7 -0.224688 1 C px - Vector 22 Occ=0.000000D+00 E= 3.837472D-01 - MO Center= 2.7D-01, 1.0D+00, 6.4D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 2.555255D-01 + MO Center= 2.9D-01, 5.8D-01, -1.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.836596 3 H s 9 -1.194182 1 C pz - 6 -0.663653 1 C s 7 -0.652282 1 C px - 24 -0.608864 5 H s 22 -0.600599 4 H s - 8 -0.406400 1 C py 15 0.347756 2 F s - 17 -0.300671 2 F py 5 -0.243692 1 C pz + 22 1.694870 4 H s 6 -1.035286 1 C s + 9 0.792282 1 C pz 7 -0.488901 1 C px + 5 0.266460 1 C pz 3 -0.167273 1 C px + 8 -0.160408 1 C py - Vector 23 Occ=0.000000D+00 E= 7.430654D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 + Vector 23 Occ=0.000000D+00 E= 7.294360D-01 + MO Center= 1.5D+00, -4.1D+00, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.740570 6 Cl s 34 -1.597930 6 Cl s - 26 -0.417172 6 Cl s 6 -0.335794 1 C s - 4 -0.251777 1 C py 32 -0.218900 6 Cl py - 36 0.208272 6 Cl py 8 0.178466 1 C py - 20 0.178763 3 H s + 30 1.861934 6 Cl s 34 -1.717219 6 Cl s + 26 -0.444492 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.659848D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 + Vector 24 Occ=0.000000D+00 E= 8.659623D-01 + MO Center= 1.5D+00, -4.1D+00, 2.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.909766 6 Cl px 35 -0.836636 6 Cl px - 33 -0.702206 6 Cl pz 37 0.645780 6 Cl pz - 7 -0.408147 1 C px 9 0.329129 1 C pz - 27 -0.264739 6 Cl px 21 0.248725 4 H s - 23 -0.206343 5 H s 29 0.204341 6 Cl pz + 32 1.026729 6 Cl py 36 -0.953745 6 Cl py + 33 -0.600922 6 Cl pz 37 0.558207 6 Cl pz + 31 -0.365537 6 Cl px 35 0.339555 6 Cl px + 28 -0.297974 6 Cl py 29 0.174397 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.740061D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 + Vector 25 Occ=0.000000D+00 E= 8.661351D-01 + MO Center= 1.5D+00, -4.1D+00, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.931442 6 Cl pz 37 -0.864191 6 Cl pz - 31 0.720350 6 Cl px 35 -0.667279 6 Cl px - 9 -0.480619 1 C pz 7 -0.344480 1 C px - 29 -0.270447 6 Cl pz 20 0.251078 3 H s - 27 -0.209216 6 Cl px 19 0.203713 3 H s + 33 0.955856 6 Cl pz 37 -0.887985 6 Cl pz + 31 -0.747969 6 Cl px 35 0.694859 6 Cl px + 32 0.293485 6 Cl py 29 -0.277398 6 Cl pz + 36 -0.272646 6 Cl py 27 0.217067 6 Cl px - Vector 26 Occ=0.000000D+00 E= 8.986331D-01 - MO Center= 2.2D-01, -9.9D-01, 1.5D-01, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.661400D-01 + MO Center= 1.5D+00, -4.1D+00, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.077799 6 Cl py 36 -0.968668 6 Cl py - 4 -0.456606 1 C py 8 0.348069 1 C py - 28 -0.314386 6 Cl py 6 -0.267557 1 C s - 20 0.185256 3 H s 19 0.166032 3 H s + 31 0.929993 6 Cl px 35 -0.863961 6 Cl px + 32 0.642629 6 Cl py 36 -0.596999 6 Cl py + 33 0.530343 6 Cl pz 37 -0.492688 6 Cl pz + 27 -0.269892 6 Cl px 28 -0.186497 6 Cl py + 29 -0.153910 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.610216D-01 - MO Center= -1.5D-01, 9.3D-01, -1.3D-01, r^2= 2.7D+00 + Vector 27 Occ=0.000000D+00 E= 8.753416D-01 + MO Center= -6.7D-02, 1.2D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.211544 1 C pz 7 0.860697 1 C px - 5 -0.624277 1 C pz 19 -0.475790 3 H s - 3 -0.467792 1 C px 37 -0.328523 6 Cl pz - 23 0.321916 5 H s 33 0.321398 6 Cl pz - 21 0.226765 4 H s 35 -0.224223 6 Cl px + 4 0.755420 1 C py 19 0.677396 3 H s + 8 -0.618118 1 C py 20 -0.501641 3 H s + 5 0.449309 1 C pz 9 -0.422074 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.685496D-01 - MO Center= -4.9D-02, 8.5D-01, 1.4D-01, r^2= 3.0D+00 + Vector 28 Occ=0.000000D+00 E= 9.116354D-01 + MO Center= -3.2D-01, 3.8D-01, -6.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.024830 1 C px 9 -0.774356 1 C pz - 3 -0.592004 1 C px 21 -0.483922 4 H s - 5 0.440387 1 C pz 23 0.426394 5 H s - 35 -0.385129 6 Cl px 31 0.373630 6 Cl px - 37 0.280419 6 Cl pz 33 -0.272879 6 Cl pz + 3 0.902437 1 C px 7 -0.828692 1 C px + 4 -0.439727 1 C py 8 0.374745 1 C py + 5 0.364919 1 C pz 9 -0.282020 1 C pz + 23 -0.181818 5 H s center of mass -------------- - x = 0.22667408 y = 0.22786834 z = 0.42522895 + x = 2.16445827 y = 0.14194699 z = 3.61492829 moments of inertia (a.u.) ------------------ - 898.023247620039 92.339246384660 1.199919755544 - 92.339246384660 29.066257194919 -36.890714421714 - 1.199919755544 -36.890714421714 902.474634365918 + 6481.982372513650 -15.581684092298 -287.821401685965 + -15.581684092298 806.860332993889 -845.005742837261 + -287.821401685965 -845.005742837261 6009.795564281825 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.24 1.99 0.38 1.50 1.05 1.32 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.76 0.50 0.26 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.78 0.47 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 1 C 6 5.87 1.99 0.52 0.90 1.41 1.05 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.03 0.01 0.02 + 4 H 1 0.69 0.44 0.25 + 5 H 1 1.41 0.27 1.14 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -136523,19 +94441,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.639551 0.000000 7.316680 - 1 0 1 0 1.854381 0.000000 9.331416 - 1 0 0 1 -0.710332 0.000000 14.005134 + 1 1 0 0 -3.234061 0.000000 70.247305 + 1 0 1 0 -0.554582 0.000000 4.530313 + 1 0 0 1 -8.923657 0.000000 116.394740 - 2 2 0 0 -20.476980 0.000000 12.780421 - 2 1 1 0 2.256266 0.000000 -43.127533 - 2 1 0 1 -0.091775 0.000000 2.754822 - 2 0 2 0 -39.571951 0.000000 431.417561 - 2 0 1 1 -0.550108 0.000000 20.092890 - 2 0 0 2 -20.426305 0.000000 14.844690 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -46.098545 0.000000 246.555708 + 2 1 1 0 -17.691294 0.000000 11.216883 + 2 1 0 1 -39.172518 0.000000 406.818876 + 2 0 2 0 -249.674012 0.000000 2809.443178 + 2 0 1 1 -64.628417 0.000000 408.110560 + 2 0 0 2 -89.671567 0.000000 753.532091 NWChem Gradients Module ----------------------- @@ -136552,2839 +94467,172 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.233098 2.226506 0.032238 -0.009565 -0.026888 -0.021866 - 2 F -0.144565 4.983457 0.870924 0.021433 0.020924 0.041688 - 3 H 0.810109 1.773971 1.676038 -0.005242 0.036271 0.001547 - 4 H 0.753433 1.761163 -1.738579 0.003567 -0.021393 -0.015061 - 5 H -2.114970 1.356232 -0.048618 -0.009015 -0.022076 -0.007300 - 6 Cl 0.621634 -3.162947 0.357914 -0.001179 0.013162 0.000991 + 1 C -0.526268 0.740831 -1.217398 0.027709 0.062161 0.098912 + 2 F 3.059109 13.983384 7.199909 0.000022 0.000072 0.000059 + 3 H 0.743643 5.193846 1.724271 -0.010307 -0.058683 -0.035032 + 4 H 0.615501 1.111554 -3.077770 0.018157 0.007269 -0.033410 + 5 H -4.375222 -0.528329 -4.424307 -0.035585 -0.010750 -0.030561 + 6 Cl 2.875824 -7.737777 3.804573 0.000003 -0.000069 0.000032 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.73381184844652 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.20717208 1.99311760 0.01289176 2.000 - 2 0.09925810 5.07777860 1.30707219 1.720 - 3 0.80596226 1.87782127 1.70092343 1.300 - 4 0.77146438 1.73183723 -1.77720494 1.300 - 5 -2.15145244 1.32503275 -0.05593288 1.300 - 6 0.60549205 -3.03362138 0.34874275 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 168 ) 168 - 2 ( 24, 387 ) 387 - 3 ( 8, 108 ) 108 - 4 ( 10, 152 ) 152 - 5 ( 14, 145 ) 145 - 6 ( 28, 490 ) 490 - number of -cosmo- surface points = 103 - molecular surface = 89.547 angstrom**2 - molecular volume = 55.138 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 298.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 298.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103 -rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.931D+04 #integrals = 1.747D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6849552332 1.93D-02 5.64D-03 292.5 - 2 -595.6849857369 5.64D-04 2.57D-04 292.6 - 3 -595.6849866105 8.53D-05 3.40D-05 292.7 - 4 -595.6849865319 1.13D-05 4.40D-06 292.8 - 5 -595.6849867588 8.86D-07 5.12D-07 292.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6849867588 - (electrostatic) solvation energy = 595.6849867588 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.684986758813 - One-electron energy = -1002.197341676594 - Two-electron energy = 318.903820297809 - Nuclear repulsion energy = 81.026850250554 - COSMO energy = 6.581684369419 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9780 - 2 -26.0211 - 3 -11.2439 - 4 -10.3671 - 5 -7.8300 - 6 -7.8297 - 7 -7.8297 - 8 -1.4127 - 9 -0.9626 - 10 -0.9207 - 11 -0.6370 - 12 -0.6013 - 13 -0.5031 - 14 -0.4970 - 15 -0.4697 - 16 -0.3676 - 17 -0.3672 - 18 -0.3566 - 19 0.1946 - 20 0.2996 - 21 0.3512 - 22 0.3692 - 23 0.7415 - 24 0.8565 - 25 0.8619 - 26 0.9183 - 27 0.9577 - 28 0.9597 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.412733D+00 - MO Center= 4.9D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.798399 2 F s 10 -0.249989 2 F s - 11 0.237612 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.625773D-01 - MO Center= 1.7D-01, -6.7D-01, 1.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.446032 6 Cl s 34 0.438185 6 Cl s - 26 -0.370731 6 Cl s 6 0.338934 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.206910D-01 - MO Center= 5.4D-02, 1.1D-01, 8.8D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.491642 1 C s 34 -0.358311 6 Cl s - 30 -0.329212 6 Cl s 26 0.281188 6 Cl s - 2 0.183539 1 C s 1 -0.169467 1 C s - 15 -0.152135 2 F s - - Vector 11 Occ=2.000000D+00 E=-6.369548D-01 - MO Center= -1.9D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.315814 1 C pz 9 0.234736 1 C pz - 19 0.222945 3 H s 17 -0.206842 2 F py - 13 -0.183535 2 F py 3 0.180316 1 C px - 20 0.152412 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.012791D-01 - MO Center= -1.8D-01, 1.2D+00, -8.8D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.318654 1 C px 7 0.266731 1 C px - 21 0.208023 4 H s 23 -0.207698 5 H s - 5 -0.187464 1 C pz 16 0.165431 2 F px - 9 -0.157247 1 C pz 12 0.151409 2 F px - 22 0.150789 4 H s 24 -0.151137 5 H s - - Vector 13 Occ=2.000000D+00 E=-5.030646D-01 - MO Center= 3.9D-02, 2.4D+00, 6.0D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.496547 2 F pz 14 0.422544 2 F pz - 16 0.267402 2 F px 12 0.227900 2 F px - 8 -0.157072 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.970243D-01 - MO Center= 8.6D-03, 2.4D+00, 5.6D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.507612 2 F px 12 0.431999 2 F px - 18 -0.283886 2 F pz 14 -0.241486 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.697282D-01 - MO Center= 7.0D-02, 1.9D+00, 5.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.481075 2 F py 13 0.399694 2 F py - 8 -0.178973 1 C py 5 0.155334 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.675870D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.515942 6 Cl pz 33 0.491144 6 Cl pz - 35 0.262996 6 Cl px 31 0.250183 6 Cl px - 29 -0.234801 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.671986D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.516426 6 Cl px 31 0.492031 6 Cl px - 37 -0.259070 6 Cl pz 33 -0.246855 6 Cl pz - 27 -0.235152 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.565879D-01 - MO Center= 3.0D-01, -1.2D+00, 2.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.563041 6 Cl py 32 0.529093 6 Cl py - 28 -0.252895 6 Cl py 17 -0.183342 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.946260D-01 - MO Center= -9.7D-02, 1.4D+00, 1.0D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.700436 1 C py 4 0.413142 1 C py - 17 0.358695 2 F py 15 -0.298919 2 F s - 20 0.231886 3 H s 13 0.228070 2 F py - 18 0.200082 2 F pz 7 -0.161432 1 C px - 6 0.152233 1 C s 36 0.152288 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 2.996209D-01 - MO Center= -2.3D-01, 8.1D-01, -2.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.151917 1 C s 24 -1.206877 5 H s - 22 -1.200482 4 H s 20 -0.774941 3 H s - 8 -0.360690 1 C py 9 -0.228746 1 C pz - 1 -0.161345 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.511625D-01 - MO Center= -3.4D-01, 8.2D-01, -4.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.472443 4 H s 24 -1.464905 5 H s - 7 -1.175627 1 C px 9 0.695557 1 C pz - 3 -0.270656 1 C px 5 0.160230 1 C pz - 8 -0.158557 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.692068D-01 - MO Center= 3.1D-01, 9.6D-01, 7.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.060086 3 H s 9 -1.320539 1 C pz - 7 -0.753006 1 C px 24 -0.708850 5 H s - 22 -0.703087 4 H s 6 -0.512594 1 C s - 5 -0.238025 1 C pz 8 -0.205559 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.415461D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.748583 6 Cl s 34 -1.600975 6 Cl s - 26 -0.419623 6 Cl s 6 -0.272147 1 C s - 32 -0.257930 6 Cl py 36 0.249897 6 Cl py - 4 -0.203456 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.564842D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.858183 6 Cl px 35 -0.779914 6 Cl px - 33 -0.698498 6 Cl pz 37 0.635201 6 Cl pz - 7 -0.477072 1 C px 9 0.412171 1 C pz - 21 0.281184 4 H s 27 -0.250342 6 Cl px - 23 -0.229238 5 H s 3 0.209383 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.618739D-01 - MO Center= 2.2D-01, -1.1D+00, 9.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.878553 6 Cl pz 37 -0.804476 6 Cl pz - 31 0.695008 6 Cl px 35 -0.636631 6 Cl px - 9 -0.593049 1 C pz 7 -0.447385 1 C px - 20 0.283217 3 H s 19 0.259437 3 H s - 29 -0.255838 6 Cl pz 5 0.204424 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.182657D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.135445 6 Cl py 36 -1.058671 6 Cl py - 28 -0.328191 6 Cl py 4 -0.272615 1 C py - 6 -0.216398 1 C s 19 0.205003 3 H s - 21 0.196123 4 H s 23 0.194087 5 H s - 31 -0.189283 6 Cl px 30 0.183600 6 Cl s - - Vector 27 Occ=0.000000D+00 E= 9.576796D-01 - MO Center= -2.0D-02, 6.3D-01, -1.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.165444 1 C px 9 0.826639 1 C pz - 3 -0.638771 1 C px 35 -0.451131 6 Cl px - 23 0.447403 5 H s 31 0.434744 6 Cl px - 5 -0.406286 1 C pz 19 -0.364605 3 H s - 37 -0.277208 6 Cl pz 33 0.265952 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.596633D-01 - MO Center= -1.0D-01, 5.8D-01, 1.4D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.154140 1 C pz 7 -0.637713 1 C px - 5 -0.615666 1 C pz 21 0.513651 4 H s - 37 -0.481209 6 Cl pz 33 0.460361 6 Cl pz - 3 0.362629 1 C px 35 0.337156 6 Cl px - 31 -0.318981 6 Cl px 23 -0.255685 5 H s - - - center of mass - -------------- - x = 0.28981466 y = 0.27943081 z = 0.53701226 - - moments of inertia (a.u.) - ------------------ - 885.213249925798 65.199919777327 0.799385900082 - 65.199919777327 36.566205424913 -79.095565492662 - 0.799385900082 -79.095565492662 875.941553286119 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.44 1.10 1.39 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.27 - 5 H 1 0.75 0.47 0.27 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.733505 0.000000 9.369630 - 1 0 1 0 1.180393 0.000000 11.021841 - 1 0 0 1 -1.026419 0.000000 17.637413 - - 2 2 0 0 -20.154168 0.000000 12.452222 - 2 1 1 0 1.618226 0.000000 -29.168827 - 2 1 0 1 -0.199747 0.000000 4.861516 - 2 0 2 0 -41.696901 0.000000 420.619409 - 2 0 1 1 -2.238837 0.000000 41.944256 - 2 0 0 2 -20.659178 0.000000 23.499229 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.207172 1.993118 0.012892 -0.007100 -0.049638 -0.024806 - 2 F 0.099258 5.077779 1.307072 0.023469 0.030745 0.048252 - 3 H 0.805962 1.877821 1.700923 -0.007979 0.041417 -0.003942 - 4 H 0.771464 1.731837 -1.777205 0.001553 -0.018211 -0.013342 - 5 H -2.151452 1.325033 -0.055933 -0.008917 -0.019298 -0.007873 - 6 Cl 0.605492 -3.033621 0.348743 -0.001026 0.014984 0.001711 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.68498675881278 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.17849030 1.70153140 -0.01011692 2.000 - 2 0.32035082 5.17355603 1.70858781 1.720 - 3 0.78306925 2.04190974 1.69835703 1.300 - 4 0.78295376 1.71449025 -1.79783329 1.300 - 5 -2.17058849 1.30692246 -0.05812106 1.300 - 6 0.58609726 -2.90180062 0.33707234 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 156 ) 156 - 2 ( 24, 414 ) 414 - 3 ( 8, 90 ) 90 - 4 ( 12, 158 ) 158 - 5 ( 14, 144 ) 144 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.081 angstrom**2 - molecular volume = 54.771 angstrom**3 - G(cav/disp) = 1.305 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 299.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 299.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6454869107 1.32D-02 4.31D-03 293.4 - 2 -595.6455093694 6.99D-04 5.47D-04 293.5 - 3 -595.6455093607 1.11D-04 8.91D-05 293.6 - 4 -595.6455095982 1.94D-05 1.42D-05 293.7 - 5 -595.6455094238 2.47D-06 1.56D-06 293.8 - 6 -595.6455094553 2.89D-07 1.14D-07 293.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6455094553 - (electrostatic) solvation energy = 595.6455094553 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645509455296 - One-electron energy = -1001.454708157344 - Two-electron energy = 318.718872325465 - Nuclear repulsion energy = 80.585995187608 - COSMO energy = 6.504331188974 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9999 - 2 -25.9194 - 3 -11.2550 - 4 -10.3891 - 5 -7.8522 - 6 -7.8513 - 7 -7.8513 - 8 -1.3275 - 9 -0.9876 - 10 -0.9247 - 11 -0.6342 - 12 -0.6152 - 13 -0.4324 - 14 -0.4298 - 15 -0.4216 - 16 -0.3830 - 17 -0.3827 - 18 -0.3515 - 19 0.1385 - 20 0.2950 - 21 0.3474 - 22 0.3824 - 23 0.7401 - 24 0.8374 - 25 0.8389 - 26 0.9236 - 27 0.9526 - 28 0.9613 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.327505D+00 - MO Center= 1.7D-01, 2.7D+00, 8.9D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812678 2 F s 10 -0.251402 2 F s - 11 0.233856 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.875849D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.458446 6 Cl s 34 0.431730 6 Cl s - 26 -0.376632 6 Cl s 6 0.336470 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.247324D-01 - MO Center= 3.4D-02, 1.0D-01, 4.7D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.506184 1 C s 34 -0.357848 6 Cl s - 30 -0.321068 6 Cl s 26 0.274928 6 Cl s - 2 0.195215 1 C s 1 -0.175456 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.341860D-01 - MO Center= 2.0D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344774 1 C pz 9 0.260998 1 C pz - 19 0.246544 3 H s 3 0.194410 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.151817D-01 - MO Center= -2.1D-01, 8.6D-01, -2.0D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.348123 1 C px 7 0.259358 1 C px - 21 0.229371 4 H s 23 -0.229969 5 H s - 5 -0.203638 1 C pz 24 -0.165469 5 H s - 22 0.164508 4 H s 9 -0.151829 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.324345D-01 - MO Center= 1.8D-01, 1.2D+00, 5.6D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.366060 2 F pz 14 0.302964 2 F pz - 32 0.298366 6 Cl py 36 0.265823 6 Cl py - 8 -0.227652 1 C py 16 0.194416 2 F px - 17 0.177893 2 F py 12 0.161026 2 F px - - Vector 14 Occ=2.000000D+00 E=-4.297631D-01 - MO Center= 1.6D-01, 2.7D+00, 8.8D-01, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.533954 2 F px 12 0.439711 2 F px - 18 -0.321607 2 F pz 14 -0.264789 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.216252D-01 - MO Center= 1.7D-01, 2.1D+00, 7.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.393088 2 F py 13 0.324995 2 F py - 18 -0.317977 2 F pz 14 -0.262779 2 F pz - 16 -0.251393 2 F px 12 -0.207794 2 F px - 36 0.186522 6 Cl py 32 0.183578 6 Cl py - 6 0.155753 1 C s - - Vector 16 Occ=2.000000D+00 E=-3.829846D-01 - MO Center= 3.1D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.531312 6 Cl pz 33 0.520124 6 Cl pz - 29 -0.247111 6 Cl pz 35 0.205492 6 Cl px - 31 0.200581 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.826791D-01 - MO Center= 3.1D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.531758 6 Cl px 31 0.521312 6 Cl px - 27 -0.247576 6 Cl px 37 -0.204051 6 Cl pz - 33 -0.200191 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.515298D-01 - MO Center= 2.5D-01, 3.7D-01, 5.0D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.454807 6 Cl py 32 0.408926 6 Cl py - 17 -0.386672 2 F py 13 -0.308449 2 F py - 28 -0.195900 6 Cl py 18 -0.170103 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.384844D-01 - MO Center= -5.0D-02, 9.2D-01, 8.3D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.715991 1 C py 4 0.441014 1 C py - 36 0.284143 6 Cl py 17 0.234513 2 F py - 32 0.184263 6 Cl py 18 0.168374 2 F pz - 15 -0.160865 2 F s 13 0.156561 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.949903D-01 - MO Center= -3.0D-01, 8.0D-01, -3.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.128106 1 C s 24 -1.268543 5 H s - 22 -1.254043 4 H s 20 -0.571936 3 H s - 9 -0.346823 1 C pz 7 -0.197683 1 C px - 1 -0.159866 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.473908D-01 - MO Center= -3.5D-01, 8.0D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.535778 4 H s 24 -1.512177 5 H s - 7 -1.218714 1 C px 9 0.732456 1 C pz - 3 -0.262927 1 C px 8 -0.165849 1 C py - 5 0.157612 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.824359D-01 - MO Center= 3.7D-01, 1.0D+00, 8.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.158966 3 H s 9 -1.297641 1 C pz - 7 -0.741866 1 C px 6 -0.634757 1 C s - 24 -0.635653 5 H s 22 -0.615643 4 H s - 8 -0.245006 1 C py 5 -0.219573 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.400770D-01 - MO Center= 3.5D-01, -1.8D+00, 2.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.742470 6 Cl s 34 -1.612156 6 Cl s - 26 -0.413786 6 Cl s 32 -0.339230 6 Cl py - 36 0.304193 6 Cl py 6 -0.210207 1 C s - 4 -0.157360 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.374032D-01 - MO Center= 1.6D-01, -9.8D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.081895 6 Cl pz 37 -0.968056 6 Cl pz - 9 -0.715792 1 C pz 29 -0.316227 6 Cl pz - 5 0.314385 1 C pz 21 -0.277585 4 H s - 19 0.237874 3 H s 22 -0.180231 4 H s - 20 0.165959 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.389482D-01 - MO Center= 2.7D-01, -9.6D-01, 1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.066346 6 Cl px 35 -0.955661 6 Cl px - 7 -0.679438 1 C px 27 -0.311553 6 Cl px - 3 0.308065 1 C px 23 -0.302249 5 H s - 32 0.193042 6 Cl py 24 -0.191473 5 H s - 36 -0.174350 6 Cl py 19 0.163193 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.236106D-01 - MO Center= 1.7D-01, -9.2D-01, 7.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.180882 6 Cl py 32 1.121400 6 Cl py - 34 -0.494813 6 Cl s 30 0.448414 6 Cl s - 8 -0.336598 1 C py 28 -0.317452 6 Cl py - 21 0.315077 4 H s 23 0.303257 5 H s - 9 0.275934 1 C pz 7 0.181206 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.526354D-01 - MO Center= 1.0D-01, 3.6D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.234152 1 C px 3 -0.645597 1 C px - 35 -0.616555 6 Cl px 31 0.559174 6 Cl px - 9 -0.531800 1 C pz 23 0.443080 5 H s - 21 -0.384651 4 H s 5 0.278368 1 C pz - 37 0.277375 6 Cl pz 33 -0.252087 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.613317D-01 - MO Center= -1.0D-01, 2.4D-01, -7.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.297484 1 C pz 5 -0.665562 1 C pz - 37 -0.605272 6 Cl pz 7 0.575565 1 C px - 33 0.548372 6 Cl pz 19 -0.421031 3 H s - 3 -0.323444 1 C px 35 -0.281164 6 Cl px - 31 0.261637 6 Cl px 21 0.259246 4 H s - - - center of mass - -------------- - x = 0.34541049 y = 0.32378231 z = 0.63729194 - - moments of inertia (a.u.) - ------------------ - 876.937991244145 39.240679710214 -2.190846533413 - 39.240679710214 49.680854610625 -119.601864652173 - -2.190846533413 -119.601864652173 851.451368775367 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.37 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.24 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.02 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.846832 0.000000 11.171304 - 1 0 1 0 -0.065097 0.000000 12.503905 - 1 0 0 1 -1.501527 0.000000 20.889221 - - 2 2 0 0 -19.838569 0.000000 12.892113 - 2 1 1 0 0.423061 0.000000 -15.714068 - 2 1 0 1 -0.525013 0.000000 8.343902 - 2 0 2 0 -44.904331 0.000000 410.226907 - 2 0 1 1 -5.125194 0.000000 63.133568 - 2 0 0 2 -21.509698 0.000000 34.325566 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.178490 1.701531 -0.010117 -0.007128 -0.013277 -0.016932 - 2 F 0.320351 5.173556 1.708588 0.012546 0.009953 0.024368 - 3 H 0.783069 2.041910 1.698357 -0.002957 0.019227 -0.000718 - 4 H 0.782954 1.714490 -1.797833 0.000419 -0.010096 -0.005768 - 5 H -2.170588 1.306922 -0.058121 -0.003536 -0.011208 -0.003897 - 6 Cl 0.586097 -2.901801 0.337072 0.000656 0.005401 0.002947 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.64550945529595 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14779875 1.45751018 -0.01710278 2.000 - 2 0.58568104 5.17980721 2.16172572 1.720 - 3 0.75013457 2.19650132 1.67751244 1.300 - 4 0.78222073 1.70721872 -1.80137326 1.300 - 5 -2.17140489 1.30334357 -0.06029158 1.300 - 6 0.56711879 -2.73273860 0.32351143 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 164 ) 164 - 2 ( 26, 437 ) 437 - 3 ( 5, 59 ) 59 - 4 ( 11, 161 ) 161 - 5 ( 16, 153 ) 153 - 6 ( 28, 475 ) 475 - number of -cosmo- surface points = 106 - molecular surface = 89.837 angstrom**2 - molecular volume = 55.288 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 300.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 300.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.910D+04 #integrals = 1.763D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6390361765 2.78D-02 8.44D-03 294.4 - 2 -595.6391398362 2.05D-03 1.25D-03 294.5 - 3 -595.6391420335 4.12D-04 2.76D-04 294.6 - 4 -595.6391422845 8.22D-05 5.59D-05 294.7 - 5 -595.6391422478 1.60D-05 1.06D-05 294.8 - 6 -595.6391423094 6.91D-07 4.74D-07 294.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6391423094 - (electrostatic) solvation energy = 595.6391423094 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.639142309350 - One-electron energy = -1003.064028974048 - Two-electron energy = 319.538961825319 - Nuclear repulsion energy = 81.432592878540 - COSMO energy = 6.453331960840 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0341 - 2 -25.8535 - 3 -11.2395 - 4 -10.4239 - 5 -7.8872 - 6 -7.8854 - 7 -7.8854 - 8 -1.2775 - 9 -1.0207 - 10 -0.9171 - 11 -0.6108 - 12 -0.6099 - 13 -0.4381 - 14 -0.4078 - 15 -0.4062 - 16 -0.3815 - 17 -0.3756 - 18 -0.3387 - 19 0.1336 - 20 0.2995 - 21 0.3480 - 22 0.4205 - 23 0.7358 - 24 0.8198 - 25 0.8230 - 26 0.9040 - 27 0.9575 - 28 0.9744 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.277499D+00 - MO Center= 3.1D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818817 2 F s 10 -0.251769 2 F s - 11 0.230494 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.020726D+00 - MO Center= 2.0D-01, -8.9D-01, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.498771 6 Cl s 34 0.448188 6 Cl s - 26 -0.404772 6 Cl s 6 0.293475 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.171280D-01 - MO Center= -1.5D-02, 3.0D-01, -1.4D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.557762 1 C s 34 -0.317830 6 Cl s - 30 -0.274608 6 Cl s 26 0.234549 6 Cl s - 2 0.201113 1 C s 1 -0.187165 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.107589D-01 - MO Center= 1.1D-01, 1.0D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.376017 1 C pz 9 0.304158 1 C pz - 19 0.233466 3 H s 21 -0.172645 4 H s - - Vector 12 Occ=2.000000D+00 E=-6.099294D-01 - MO Center= -2.6D-01, 7.5D-01, -1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.377755 1 C px 7 0.287088 1 C px - 23 -0.250733 5 H s 21 0.193551 4 H s - 24 -0.183564 5 H s - - Vector 13 Occ=2.000000D+00 E=-4.380559D-01 - MO Center= 2.3D-01, -5.1D-01, 2.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.461712 6 Cl py 36 0.421185 6 Cl py - 28 -0.219631 6 Cl py 8 -0.200219 1 C py - 17 0.162797 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.078337D-01 - MO Center= 3.0D-01, -1.3D+00, 2.0D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.502120 6 Cl pz 37 0.488753 6 Cl pz - 31 0.261024 6 Cl px 35 0.253989 6 Cl px - 29 -0.236173 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.062042D-01 - MO Center= 2.9D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.505284 6 Cl px 35 0.492316 6 Cl px - 33 -0.264290 6 Cl pz 37 -0.257605 6 Cl pz - 27 -0.237536 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.815110D-01 - MO Center= 3.1D-01, 2.7D+00, 1.1D+00, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.547429 2 F px 12 0.439906 2 F px - 18 -0.317241 2 F pz 14 -0.255008 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.756436D-01 - MO Center= 3.1D-01, 2.6D+00, 1.1D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.480841 2 F pz 14 0.384850 2 F pz - 16 0.310763 2 F px 12 0.250020 2 F px - 17 -0.223207 2 F py 20 0.216467 3 H s - 13 -0.187713 2 F py 6 -0.163757 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.386856D-01 - MO Center= 2.9D-01, 1.9D+00, 9.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.512530 2 F py 13 0.409966 2 F py - 36 -0.268922 6 Cl py 32 -0.228096 6 Cl py - 6 0.226346 1 C s 18 0.216883 2 F pz - 9 0.174252 1 C pz 14 0.171131 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.335565D-01 - MO Center= -3.1D-04, 4.1D-01, 4.9D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.776586 1 C py 36 0.461761 6 Cl py - 4 0.419859 1 C py 6 -0.306453 1 C s - 32 0.251794 6 Cl py 34 0.188524 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 2.995335D-01 - MO Center= -3.5D-01, 8.0D-01, -4.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.071500 1 C s 24 -1.330025 5 H s - 22 -1.304393 4 H s 9 -0.478863 1 C pz - 20 -0.387836 3 H s 7 -0.312067 1 C px - 1 -0.152641 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.480415D-01 - MO Center= -3.5D-01, 7.9D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.547981 4 H s 24 -1.517476 5 H s - 7 -1.238972 1 C px 9 0.742492 1 C pz - 3 -0.255403 1 C px 8 -0.171259 1 C py - 5 0.153029 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.204521D-01 - MO Center= 3.9D-01, 1.1D+00, 8.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.179617 3 H s 9 -1.207350 1 C pz - 6 -0.814846 1 C s 7 -0.660545 1 C px - 24 -0.473887 5 H s 22 -0.467265 4 H s - 8 -0.393795 1 C py 15 -0.297480 2 F s - 17 0.270941 2 F py 5 -0.206559 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.358263D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.720418 6 Cl s 34 -1.631853 6 Cl s - 32 -0.431037 6 Cl py 26 -0.400199 6 Cl s - 36 0.344135 6 Cl py 6 -0.164232 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.198336D-01 - MO Center= 2.2D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.039353 6 Cl pz 37 -0.930365 6 Cl pz - 9 -0.479802 1 C pz 31 0.372834 6 Cl px - 35 -0.332242 6 Cl px 29 -0.302893 6 Cl pz - 5 0.264898 1 C pz 19 0.265007 3 H s - 21 -0.172174 4 H s 7 -0.164177 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.229670D-01 - MO Center= 2.6D-01, -1.0D+00, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.030980 6 Cl px 35 -0.925007 6 Cl px - 7 -0.489403 1 C px 33 -0.390527 6 Cl pz - 37 0.350883 6 Cl pz 27 -0.300236 6 Cl px - 23 -0.255351 5 H s 3 0.253228 1 C px - 21 0.219269 4 H s 9 0.193255 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.039579D-01 - MO Center= 1.4D-01, -6.8D-01, 5.7D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.312987 6 Cl py 32 -1.051886 6 Cl py - 34 0.869187 6 Cl s 8 0.704677 1 C py - 30 -0.679048 6 Cl s 21 -0.296175 4 H s - 28 0.291967 6 Cl py 23 -0.286061 5 H s - 9 -0.282773 1 C pz 4 -0.236433 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.575435D-01 - MO Center= 9.3D-02, 3.4D-01, 1.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.265814 1 C px 9 -0.650157 1 C pz - 3 -0.645016 1 C px 35 -0.597677 6 Cl px - 31 0.483163 6 Cl px 23 0.453712 5 H s - 21 -0.417981 4 H s 5 0.328324 1 C pz - 37 0.312956 6 Cl pz 33 -0.254127 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.743882D-01 - MO Center= -8.9D-02, 1.9D-01, -1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.279367 1 C pz 5 -0.686801 1 C pz - 7 0.634563 1 C px 37 -0.609793 6 Cl pz - 33 0.489277 6 Cl pz 19 -0.423572 3 H s - 3 -0.369219 1 C px 35 -0.333799 6 Cl px - 31 0.270235 6 Cl px 21 0.268062 4 H s - - - center of mass - -------------- - x = 0.41369125 y = 0.37085064 z = 0.75359878 - - moments of inertia (a.u.) - ------------------ - 855.766135856040 9.573764809516 -8.971269695992 - 9.573764809516 71.527805777021 -162.770970912567 - -8.971269695992 -162.770970912567 808.547074206044 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.47 1.99 0.42 1.42 1.18 1.46 - 2 F 9 9.78 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.64 0.42 0.21 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.66 2.00 1.96 5.91 1.08 2.94 0.95 2.83 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.965329 0.000000 13.386307 - 1 0 1 0 -1.384870 0.000000 14.113833 - 1 0 0 1 -1.982463 0.000000 24.668457 - - 2 2 0 0 -19.876295 0.000000 14.575441 - 2 1 1 0 -1.325459 0.000000 -0.182454 - 2 1 0 1 -1.188213 0.000000 14.509088 - 2 0 2 0 -45.557279 0.000000 390.611183 - 2 0 1 1 -8.305376 0.000000 86.127850 - 2 0 0 2 -23.223691 0.000000 49.901121 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.147799 1.457510 -0.017103 -0.008751 0.017068 -0.013362 - 2 F 0.585681 5.179807 2.161726 0.001317 0.000738 0.002675 - 3 H 0.750135 2.196501 1.677512 0.006007 -0.001210 0.009181 - 4 H 0.782221 1.707219 -1.801373 0.001707 -0.002379 -0.001904 - 5 H -2.171405 1.303344 -0.060292 -0.002889 -0.004102 0.000038 - 6 Cl 0.567119 -2.732739 0.323511 0.002608 -0.010115 0.003372 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63914230935006 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13575075 1.32164982 -0.01586466 2.000 - 2 0.93305657 5.07060305 2.69739202 1.720 - 3 0.72407809 2.28546431 1.64982474 1.300 - 4 0.76408163 1.68958247 -1.80050770 1.300 - 5 -2.17049662 1.30087991 -0.06250815 1.300 - 6 0.54686930 -2.57841668 0.33457781 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 166 ) 166 - 2 ( 28, 450 ) 450 - 3 ( 4, 32 ) 32 - 4 ( 11, 168 ) 168 - 5 ( 16, 162 ) 162 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 107 - molecular surface = 89.724 angstrom**2 - molecular volume = 55.216 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 301.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 301.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.892D+04 #integrals = 1.792D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6458051137 2.41D-02 6.94D-03 295.5 - 2 -595.6458717691 1.76D-03 1.31D-03 295.5 - 3 -595.6458736550 3.70D-04 2.97D-04 295.6 - 4 -595.6458745537 7.96D-05 6.48D-05 295.7 - 5 -595.6458743129 1.26D-05 8.30D-06 295.8 - 6 -595.6458743165 1.68D-06 9.68D-07 295.9 - 7 -595.6458743476 1.57D-07 5.65D-08 295.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6458743476 - (electrostatic) solvation energy = 595.6458743476 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645874347558 - One-electron energy = -1004.990046850291 - Two-electron energy = 320.427638581583 - Nuclear repulsion energy = 82.456843801863 - COSMO energy = 6.459690119287 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0569 - 2 -25.8357 - 3 -11.2202 - 4 -10.4477 - 5 -7.9113 - 6 -7.9088 - 7 -7.9088 - 8 -1.2629 - 9 -1.0486 - 10 -0.9063 - 11 -0.5989 - 12 -0.5909 - 13 -0.4588 - 14 -0.4232 - 15 -0.4208 - 16 -0.3681 - 17 -0.3658 - 18 -0.3338 - 19 0.1490 - 20 0.3061 - 21 0.3494 - 22 0.4616 - 23 0.7331 - 24 0.8135 - 25 0.8162 - 26 0.8822 - 27 0.9621 - 28 0.9842 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.262856D+00 - MO Center= 4.9D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819567 2 F s 10 -0.251999 2 F s - 11 0.230051 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.048599D+00 - MO Center= 2.0D-01, -8.8D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.512612 6 Cl s 34 0.441258 6 Cl s - 26 -0.412263 6 Cl s 6 0.285431 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.063123D-01 - MO Center= -3.1D-02, 3.3D-01, -1.7D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.585061 1 C s 34 -0.310748 6 Cl s - 30 -0.263690 6 Cl s 26 0.222769 6 Cl s - 2 0.192826 1 C s 1 -0.189059 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.988598D-01 - MO Center= -1.8D-01, 6.6D-01, -2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327920 1 C px 7 0.254993 1 C px - 21 0.226049 4 H s 23 -0.219891 5 H s - 5 -0.205120 1 C pz 22 0.172503 4 H s - 24 -0.168849 5 H s 9 -0.160613 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.909312D-01 - MO Center= 6.7D-02, 9.2D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318078 1 C pz 9 0.278359 1 C pz - 19 0.230410 3 H s 3 0.187788 1 C px - 7 0.163374 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.587779D-01 - MO Center= 2.1D-01, -7.0D-01, 1.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481758 6 Cl py 36 0.413152 6 Cl py - 28 -0.228380 6 Cl py 8 -0.208354 1 C py - 4 -0.180314 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.231811D-01 - MO Center= 2.9D-01, -1.2D+00, 2.2D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.504332 6 Cl pz 37 0.474727 6 Cl pz - 31 0.269818 6 Cl px 35 0.253870 6 Cl px - 29 -0.235437 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.208266D-01 - MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.508189 6 Cl px 35 0.479285 6 Cl px - 33 -0.274204 6 Cl pz 37 -0.258641 6 Cl pz - 27 -0.237082 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.681179D-01 - MO Center= 4.9D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.570441 2 F px 12 0.455378 2 F px - 18 -0.287268 2 F pz 14 -0.229859 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.657918D-01 - MO Center= 4.9D-01, 2.6D+00, 1.4D+00, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.506822 2 F pz 14 0.401061 2 F pz - 16 0.282727 2 F px 17 -0.256044 2 F py - 12 0.224630 2 F px 13 -0.212575 2 F py - 20 0.151793 3 H s - - Vector 18 Occ=2.000000D+00 E=-3.338048D-01 - MO Center= 4.2D-01, 2.1D+00, 1.2D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.507581 2 F py 13 0.410880 2 F py - 6 0.299400 1 C s 18 0.242092 2 F pz - 9 0.231670 1 C pz 20 -0.211051 3 H s - 14 0.194941 2 F pz 36 -0.170232 6 Cl py - 5 0.153887 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.489868D-01 - MO Center= 3.1D-02, 1.2D-01, 4.6D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.834431 1 C py 36 0.612506 6 Cl py - 6 -0.521488 1 C s 4 0.383557 1 C py - 34 0.311069 6 Cl s 32 0.285826 6 Cl py - 30 0.154612 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.060659D-01 - MO Center= -3.7D-01, 7.9D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.010043 1 C s 24 -1.363305 5 H s - 22 -1.331981 4 H s 9 -0.568573 1 C pz - 7 -0.383963 1 C px 20 -0.266968 3 H s - 8 0.211080 1 C py 30 0.152754 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.493897D-01 - MO Center= -3.4D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.540938 4 H s 24 -1.503869 5 H s - 7 -1.240285 1 C px 9 0.748460 1 C pz - 3 -0.249004 1 C px 8 -0.169129 1 C py - 5 0.150190 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.615728D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.174894 3 H s 9 -1.130049 1 C pz - 6 -0.922523 1 C s 7 -0.601905 1 C px - 8 -0.516753 1 C py 15 -0.378189 2 F s - 24 -0.350151 5 H s 22 -0.346711 4 H s - 17 0.336743 2 F py 5 -0.200596 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.331306D-01 - MO Center= 3.5D-01, -1.7D+00, 2.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.704680 6 Cl s 34 -1.663990 6 Cl s - 32 -0.482288 6 Cl py 26 -0.388954 6 Cl s - 36 0.341710 6 Cl py 8 -0.180686 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.134670D-01 - MO Center= 2.5D-01, -1.1D+00, 1.9D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.046853 6 Cl pz 37 -0.951817 6 Cl pz - 31 0.428782 6 Cl px 35 -0.386604 6 Cl px - 9 -0.303390 1 C pz 29 -0.303447 6 Cl pz - 19 0.240143 3 H s 36 -0.217693 6 Cl py - 5 0.214742 1 C pz 32 0.204064 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.162449D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.041213 6 Cl px 35 -0.946629 6 Cl px - 33 -0.453589 6 Cl pz 37 0.412835 6 Cl pz - 7 -0.347165 1 C px 27 -0.301708 6 Cl px - 23 -0.222765 5 H s 3 0.204097 1 C px - 21 0.201986 4 H s 9 0.163885 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.821743D-01 - MO Center= 1.4D-01, -6.8D-01, 8.0D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.431119 6 Cl py 34 1.136448 6 Cl s - 32 -1.016692 6 Cl py 8 0.902515 1 C py - 30 -0.805838 6 Cl s 4 -0.309441 1 C py - 28 0.280733 6 Cl py 35 -0.272035 6 Cl px - 6 -0.237412 1 C s 21 -0.232803 4 H s - - Vector 27 Occ=0.000000D+00 E= 9.621402D-01 - MO Center= 7.3D-02, 3.8D-01, 1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.266131 1 C px 9 -0.718761 1 C pz - 3 -0.648195 1 C px 35 -0.564172 6 Cl px - 23 0.466120 5 H s 21 -0.450938 4 H s - 31 0.402919 6 Cl px 5 0.366232 1 C pz - 37 0.326038 6 Cl pz 33 -0.234276 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.841720D-01 - MO Center= -1.1D-01, 2.8D-01, -1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.271134 1 C pz 5 -0.706064 1 C pz - 7 0.697895 1 C px 37 -0.571914 6 Cl pz - 3 -0.411206 1 C px 19 -0.402201 3 H s - 33 0.403785 6 Cl pz 35 -0.331930 6 Cl px - 21 0.305166 4 H s 23 0.288539 5 H s - - - center of mass - -------------- - x = 0.50054971 y = 0.39637339 z = 0.90650879 - - moments of inertia (a.u.) - ------------------ - 832.386900553302 -24.858570624465 -22.889103080085 - -24.858570624465 107.267195570036 -205.293012191889 - -22.889103080085 -205.293012191889 756.715928054891 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.60 1.99 0.39 1.46 1.22 1.54 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.49 2.00 1.96 5.91 1.09 2.95 0.92 2.66 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.158923 0.000000 16.197446 - 1 0 1 0 -2.072620 0.000000 15.008169 - 1 0 0 1 -2.437321 0.000000 29.655972 - - 2 2 0 0 -20.288629 0.000000 18.849209 - 2 1 1 0 -3.124973 0.000000 17.655256 - 2 1 0 1 -2.282720 0.000000 25.729332 - 2 0 2 0 -43.953186 0.000000 364.669966 - 2 0 1 1 -10.824848 0.000000 108.952449 - 2 0 0 2 -25.587397 0.000000 73.355500 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.135751 1.321650 -0.015865 -0.007552 0.013657 -0.011569 - 2 F 0.933057 5.070603 2.697392 -0.001079 0.004014 -0.001708 - 3 H 0.724078 2.285464 1.649825 0.007220 -0.005422 0.010285 - 4 H 0.764082 1.689582 -1.800508 0.002552 0.001181 -0.000520 - 5 H -2.170497 1.300880 -0.062508 -0.003051 -0.000563 0.001892 - 6 Cl 0.546869 -2.578417 0.334578 0.001911 -0.012867 0.001620 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.40 | - ---------------------------------------- - | WALL | 0.08 | 0.40 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64587434755776 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12819094 1.27254600 -0.00971693 2.000 - 2 1.34404801 4.85143501 3.31198909 1.720 - 3 0.70791644 2.30962371 1.63045521 1.300 - 4 0.74904453 1.68423326 -1.79872378 1.300 - 5 -2.16204668 1.29937783 -0.07482672 1.300 - 6 0.56087830 -2.44953096 0.38046668 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 180 ) 180 - 2 ( 29, 474 ) 474 - 3 ( 4, 11 ) 11 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 109 - molecular surface = 91.224 angstrom**2 - molecular volume = 56.235 angstrom**3 - G(cav/disp) = 1.316 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 302.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 302.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.861D+04 #integrals = 1.793D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6511843019 1.32D-02 4.19D-03 296.6 - 2 -595.6512052693 7.67D-04 6.42D-04 296.6 - 3 -595.6512056852 1.60D-04 1.36D-04 296.7 - 4 -595.6512055777 2.94D-05 2.39D-05 296.8 - 5 -595.6512056497 4.71D-06 3.51D-06 296.9 - 6 -595.6512055967 2.45D-06 1.41D-06 297.0 - 7 -595.6512056634 5.90D-07 3.61D-07 297.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6512056634 - (electrostatic) solvation energy = 595.6512056634 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.651205663398 - One-electron energy = -1005.902999780333 - Two-electron energy = 320.822314301263 - Nuclear repulsion energy = 82.960181491789 - COSMO energy = 6.469298323883 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0688 - 2 -25.8260 - 3 -11.2139 - 4 -10.4608 - 5 -7.9245 - 6 -7.9215 - 7 -7.9215 - 8 -1.2520 - 9 -1.0688 - 10 -0.9034 - 11 -0.5964 - 12 -0.5875 - 13 -0.4747 - 14 -0.4303 - 15 -0.4280 - 16 -0.3596 - 17 -0.3590 - 18 -0.3324 - 19 0.1616 - 20 0.3092 - 21 0.3478 - 22 0.4796 - 23 0.7319 - 24 0.8107 - 25 0.8127 - 26 0.8701 - 27 0.9604 - 28 0.9855 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.252041D+00 - MO Center= 7.1D-01, 2.6D+00, 1.7D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821134 2 F s 10 -0.252392 2 F s - 11 0.230271 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.068758D+00 - MO Center= 2.0D-01, -8.1D-01, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513061 6 Cl s 34 0.426289 6 Cl s - 26 -0.410156 6 Cl s 6 0.296821 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.034465D-01 - MO Center= -2.5D-02, 3.0D-01, -8.7D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.593854 1 C s 34 -0.320280 6 Cl s - 30 -0.271653 6 Cl s 26 0.227067 6 Cl s - 1 -0.187644 1 C s 2 0.185869 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.963776D-01 - MO Center= -1.7D-01, 6.1D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.326623 1 C px 7 0.261201 1 C px - 21 0.218050 4 H s 23 -0.217728 5 H s - 5 -0.193285 1 C pz 22 0.167154 4 H s - 24 -0.167516 5 H s 9 -0.154934 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.874564D-01 - MO Center= 8.4D-02, 8.2D-01, 2.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.319133 1 C pz 9 0.286703 1 C pz - 19 0.227049 3 H s 3 0.176199 1 C px - 7 0.157508 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.746642D-01 - MO Center= 2.1D-01, -7.1D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485322 6 Cl py 36 0.391908 6 Cl py - 28 -0.229246 6 Cl py 8 -0.223187 1 C py - 4 -0.207409 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.303445D-01 - MO Center= 3.0D-01, -1.0D+00, 2.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.501746 6 Cl pz 37 0.464223 6 Cl pz - 31 0.271489 6 Cl px 35 0.251009 6 Cl px - 29 -0.233171 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.280419D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.505846 6 Cl px 35 0.469354 6 Cl px - 33 -0.279986 6 Cl pz 37 -0.259804 6 Cl pz - 27 -0.234955 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.596207D-01 - MO Center= 7.1D-01, 2.6D+00, 1.7D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.582608 2 F px 12 0.464018 2 F px - 18 -0.270191 2 F pz 14 -0.215718 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.590012D-01 - MO Center= 7.1D-01, 2.6D+00, 1.7D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.463909 2 F pz 17 -0.374523 2 F py - 14 0.366762 2 F pz 13 -0.302207 2 F py - 16 0.237239 2 F px 12 0.187793 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.324025D-01 - MO Center= 6.1D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.455390 2 F py 13 0.372289 2 F py - 6 0.319922 1 C s 18 0.318951 2 F pz - 20 -0.274513 3 H s 14 0.261068 2 F pz - 9 0.237870 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.616285D-01 - MO Center= 5.4D-02, 1.4D-03, 5.9D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.869632 1 C py 36 0.713607 6 Cl py - 6 -0.687368 1 C s 34 0.409739 6 Cl s - 4 0.357508 1 C py 32 0.298890 6 Cl py - 30 0.153359 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.091788D-01 - MO Center= -3.7D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.968493 1 C s 24 -1.375030 5 H s - 22 -1.349698 4 H s 9 -0.623216 1 C pz - 7 -0.417434 1 C px 8 0.255387 1 C py - 20 -0.198761 3 H s 30 0.168378 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.477741D-01 - MO Center= -3.4D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.526952 4 H s 24 -1.501226 5 H s - 7 -1.240224 1 C px 9 0.744240 1 C pz - 3 -0.245778 1 C px 8 -0.168993 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.795757D-01 - MO Center= 3.6D-01, 1.1D+00, 8.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.127321 3 H s 9 -1.094111 1 C pz - 6 -0.943963 1 C s 7 -0.576986 1 C px - 8 -0.549562 1 C py 15 -0.361588 2 F s - 17 0.301235 2 F py 24 -0.302686 5 H s - 22 -0.299319 4 H s 5 -0.204266 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.318855D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.698067 6 Cl s 34 -1.696421 6 Cl s - 32 -0.502278 6 Cl py 26 -0.382376 6 Cl s - 36 0.321908 6 Cl py 8 -0.236189 1 C py - 28 0.151771 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.106897D-01 - MO Center= 2.7D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.054306 6 Cl pz 37 -0.968729 6 Cl pz - 31 0.432067 6 Cl px 35 -0.392104 6 Cl px - 29 -0.304533 6 Cl pz 36 -0.273387 6 Cl py - 32 0.249523 6 Cl py 9 -0.229469 1 C pz - 19 0.225773 3 H s 5 0.182832 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.127100D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.051815 6 Cl px 35 -0.965835 6 Cl px - 33 -0.466682 6 Cl pz 37 0.429397 6 Cl pz - 27 -0.303782 6 Cl px 7 -0.277694 1 C px - 23 -0.207163 5 H s 21 0.188922 4 H s - 3 0.178449 1 C px 32 0.163235 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.701303D-01 - MO Center= 1.7D-01, -7.2D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.499038 6 Cl py 34 1.281453 6 Cl s - 32 -1.003310 6 Cl py 8 0.980467 1 C py - 30 -0.860232 6 Cl s 35 -0.327504 6 Cl px - 6 -0.316157 1 C s 4 -0.313816 1 C py - 28 0.277538 6 Cl py 31 0.235708 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.603825D-01 - MO Center= 6.4D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.267732 1 C px 9 -0.726640 1 C pz - 3 -0.654958 1 C px 35 -0.553874 6 Cl px - 23 0.476230 5 H s 21 -0.462489 4 H s - 5 0.373581 1 C pz 31 0.362472 6 Cl px - 37 0.322286 6 Cl pz 33 -0.212358 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.854580D-01 - MO Center= -1.2D-01, 3.3D-01, -1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.297556 1 C pz 7 0.723558 1 C px - 5 -0.718882 1 C pz 37 -0.548723 6 Cl pz - 3 -0.419554 1 C px 19 -0.397411 3 H s - 33 0.351422 6 Cl pz 21 0.325129 4 H s - 23 0.311670 5 H s 35 -0.311220 6 Cl px - - - center of mass - -------------- - x = 0.62181020 y = 0.39305905 z = 1.09964601 - - moments of inertia (a.u.) - ------------------ - 811.666933631035 -57.105440543591 -44.842566544318 - -57.105440543591 160.606379243725 -243.350731751592 - -44.842566544318 -243.350731751592 700.309005705114 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.25 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.38 2.00 1.96 5.91 1.10 2.97 0.90 2.55 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.481474 0.000000 20.157132 - 1 0 1 0 -2.347239 0.000000 14.949400 - 1 0 0 1 -3.010060 0.000000 35.974439 - - 2 2 0 0 -21.058943 0.000000 27.441378 - 2 1 1 0 -4.847081 0.000000 34.437443 - 2 1 0 1 -3.976842 0.000000 43.667129 - 2 0 2 0 -41.752454 0.000000 333.406854 - 2 0 1 1 -13.117952 0.000000 129.332543 - 2 0 0 2 -28.835446 0.000000 107.084236 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.128191 1.272546 -0.009717 -0.004301 0.003398 -0.007275 - 2 F 1.344048 4.851435 3.311989 -0.000403 0.006954 0.000406 - 3 H 0.707916 2.309624 1.630455 0.004616 -0.004051 0.006490 - 4 H 0.749045 1.684233 -1.798724 0.002024 0.001657 -0.000640 - 5 H -2.162047 1.299378 -0.074827 -0.002000 0.000148 0.001632 - 6 Cl 0.560878 -2.449531 0.380467 0.000063 -0.008106 -0.000612 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.65120566339772 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12916410 1.27590696 -0.01013158 2.000 - 2 1.76456911 4.58645337 3.95639973 1.720 - 3 0.69106276 2.30915257 1.60573264 1.300 - 4 0.73322671 1.67976577 -1.80496758 1.300 - 5 -2.16002515 1.30365499 -0.09147048 1.300 - 6 0.61616890 -2.34138982 0.47021083 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 192 ) 192 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 104 - molecular surface = 92.600 angstrom**2 - molecular volume = 57.131 angstrom**3 - G(cav/disp) = 1.323 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 303.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 303.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.770D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6523761810 4.85D-03 1.17D-03 297.6 - 2 -595.6523792620 1.28D-04 1.01D-04 297.7 - 3 -595.6523788033 2.26D-05 1.69D-05 297.8 - 4 -595.6523792809 5.18D-06 3.77D-06 297.9 - 5 -595.6523791037 2.25D-06 1.11D-06 297.9 - 6 -595.6523791755 6.02D-07 3.55D-07 298.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6523791755 - (electrostatic) solvation energy = 595.6523791755 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652379175501 - One-electron energy = -1005.189852950347 - Two-electron energy = 320.426913815633 - Nuclear repulsion energy = 82.650252052456 - COSMO energy = 6.460307906757 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0757 - 2 -25.8137 - 3 -11.2186 - 4 -10.4684 - 5 -7.9321 - 6 -7.9289 - 7 -7.9288 - 8 -1.2386 - 9 -1.0821 - 10 -0.9078 - 11 -0.6007 - 12 -0.5948 - 13 -0.4847 - 14 -0.4336 - 15 -0.4325 - 16 -0.3487 - 17 -0.3487 - 18 -0.3296 - 19 0.1654 - 20 0.3091 - 21 0.3444 - 22 0.4619 - 23 0.7303 - 24 0.8090 - 25 0.8096 - 26 0.8643 - 27 0.9547 - 28 0.9783 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238616D+00 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826050 2 F s 10 -0.253043 2 F s - 11 0.230071 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.082144D+00 - MO Center= 2.2D-01, -7.3D-01, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509261 6 Cl s 34 0.412423 6 Cl s - 26 -0.405504 6 Cl s 6 0.311339 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.077587D-01 - MO Center= -8.9D-03, 2.8D-01, 1.1D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.591593 1 C s 34 -0.331562 6 Cl s - 30 -0.283603 6 Cl s 26 0.235391 6 Cl s - 1 -0.185744 1 C s 2 0.182993 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.007429D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321667 1 C px 7 0.260795 1 C px - 21 0.218073 4 H s 23 -0.212317 5 H s - 5 -0.200957 1 C pz 9 -0.164050 1 C pz - 22 0.162864 4 H s 24 -0.159265 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.947519D-01 - MO Center= 5.9D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318525 1 C pz 9 0.284006 1 C pz - 19 0.230326 3 H s 3 0.186309 1 C px - 7 0.165152 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.846882D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481051 6 Cl py 36 0.372558 6 Cl py - 8 -0.236490 1 C py 28 -0.226709 6 Cl py - 4 -0.225117 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.336306D-01 - MO Center= 3.2D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.499549 6 Cl pz 37 0.458381 6 Cl pz - 31 0.271582 6 Cl px 35 0.249152 6 Cl px - 29 -0.231511 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.324848D-01 - MO Center= 2.8D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.502775 6 Cl px 35 0.462239 6 Cl px - 33 -0.286150 6 Cl pz 37 -0.263075 6 Cl pz - 27 -0.232957 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.487436D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.593627 2 F px 12 0.471663 2 F px - 18 -0.249447 2 F pz 14 -0.198447 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.486533D-01 - MO Center= 9.3D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.483715 2 F py 18 -0.397699 2 F pz - 13 0.385196 2 F py 14 -0.315174 2 F pz - 16 -0.150592 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.296018D-01 - MO Center= 8.4D-01, 2.2D+00, 1.9D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.402559 2 F pz 17 0.384715 2 F py - 14 0.328743 2 F pz 20 -0.316253 3 H s - 13 0.313610 2 F py 6 0.308310 1 C s - 9 0.213540 1 C pz 16 0.182570 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.654249D-01 - MO Center= 7.3D-02, -3.5D-02, 8.1D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.878660 1 C py 6 -0.786221 1 C s - 36 0.761454 6 Cl py 34 0.465418 6 Cl s - 4 0.343576 1 C py 32 0.303647 6 Cl py - 7 -0.160114 1 C px 35 -0.155987 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.091205D-01 - MO Center= -3.7D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.960342 1 C s 24 -1.378194 5 H s - 22 -1.355061 4 H s 9 -0.638228 1 C pz - 7 -0.426044 1 C px 8 0.264983 1 C py - 20 -0.187964 3 H s 30 0.176411 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.443881D-01 - MO Center= -3.5D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.523807 4 H s 24 -1.500447 5 H s - 7 -1.239646 1 C px 9 0.742452 1 C pz - 3 -0.244281 1 C px 8 -0.164445 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.618593D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.050472 3 H s 9 -1.082819 1 C pz - 6 -0.909832 1 C s 7 -0.570090 1 C px - 8 -0.530621 1 C py 22 -0.315256 4 H s - 24 -0.314334 5 H s 15 -0.271049 2 F s - 5 -0.211464 1 C pz 17 0.208853 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.302734D-01 - MO Center= 4.0D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.716110 6 Cl s 30 1.697052 6 Cl s - 32 -0.503877 6 Cl py 26 -0.379728 6 Cl s - 36 0.305490 6 Cl py 8 -0.258898 1 C py - 28 0.152494 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.090031D-01 - MO Center= 3.0D-01, -1.0D+00, 2.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.016439 6 Cl pz 37 -0.937778 6 Cl pz - 31 0.503193 6 Cl px 35 -0.459257 6 Cl px - 36 -0.315929 6 Cl py 32 0.299019 6 Cl py - 29 -0.293068 6 Cl pz 19 0.218490 3 H s - 9 -0.210008 1 C pz 5 0.159840 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.096359D-01 - MO Center= 2.9D-01, -1.0D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.018990 6 Cl px 35 -0.940025 6 Cl px - 33 -0.546227 6 Cl pz 37 0.504523 6 Cl pz - 27 -0.293861 6 Cl px 7 -0.252587 1 C px - 23 -0.199306 5 H s 21 0.192559 4 H s - 3 0.166889 1 C px 29 0.157522 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 8.643131D-01 - MO Center= 2.1D-01, -7.2D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.521453 6 Cl py 34 1.338846 6 Cl s - 8 0.998529 1 C py 32 -0.996707 6 Cl py - 30 -0.875701 6 Cl s 35 -0.364217 6 Cl px - 6 -0.349154 1 C s 4 -0.307350 1 C py - 28 0.276367 6 Cl py 37 -0.274724 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.547198D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.266321 1 C px 9 -0.732776 1 C pz - 3 -0.654780 1 C px 35 -0.557091 6 Cl px - 23 0.474254 5 H s 21 -0.467088 4 H s - 5 0.377641 1 C pz 31 0.351414 6 Cl px - 37 0.324292 6 Cl pz 33 -0.204851 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.782947D-01 - MO Center= -1.1D-01, 3.6D-01, -1.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.336121 1 C pz 7 0.743585 1 C px - 5 -0.715953 1 C pz 37 -0.539404 6 Cl pz - 19 -0.433827 3 H s 3 -0.410317 1 C px - 33 0.326707 6 Cl pz 21 0.315036 4 H s - 23 0.305237 5 H s 35 -0.298901 6 Cl px - - - center of mass - -------------- - x = 0.76501944 y = 0.37547710 z = 1.32182170 - - moments of inertia (a.u.) - ------------------ - 801.549525380827 -81.523516475792 -73.000419161360 - -81.523516475792 228.445753990034 -272.408033985542 - -73.000419161360 -272.408033985542 649.064205028579 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.90 2.48 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.897281 0.000000 24.845273 - 1 0 1 0 -2.442834 0.000000 14.422468 - 1 0 0 1 -3.710384 0.000000 43.249687 - - 2 2 0 0 -22.162867 0.000000 40.258625 - 2 1 1 0 -6.423991 0.000000 47.334951 - 2 1 0 1 -6.293646 0.000000 67.749107 - 2 0 2 0 -39.689816 0.000000 302.136744 - 2 0 1 1 -15.318475 0.000000 145.075641 - 2 0 0 2 -33.095760 0.000000 150.481827 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.129164 1.275907 -0.010132 -0.002678 -0.001670 -0.005788 - 2 F 1.764569 4.586453 3.956400 0.002296 0.007869 0.006239 - 3 H 0.691063 2.309153 1.605733 0.001569 -0.002247 0.001474 - 4 H 0.733227 1.679766 -1.804968 0.000568 0.000251 -0.000665 - 5 H -2.160025 1.303655 -0.091470 -0.001227 -0.000077 0.000249 - 6 Cl 0.616169 -2.341390 0.470211 -0.000528 -0.004126 -0.001510 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65237917550076 - neb: sum0a,sum0b,sum0,sum0_old= 3.5540342243248535E-002 2.8432476098862920E-002 2.8432476098862920E-002 3.5540342243248535E-002 1 T 0.10000000000000002 - neb: imax,Gmax= 114 7.2605856765099411E-002 - - neb: Path Energy # 2 - neb: ---------------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.75818720826965 - neb: 3 -595.73381184844652 - neb: 4 -595.68498675881278 - neb: 5 -595.64550945529595 - neb: 6 -595.63914230935006 - neb: 7 -595.64587434755776 - neb: 8 -595.65120566339772 - neb: 9 -595.65237917550076 - neb: 10 -595.64653344787507 - - - XYZ FILE for bead_list:bead_list + neb: finished bead 10 + neb: final energy -595.04783025341237 + neb: sum0= 0.74017854581829179 180 + + neb: Initial Path Energy + neb: ----------------------- + neb: 1 -595.65115723259021 + neb: 2 -595.39582571286030 + neb: 3 -595.57049400511755 + neb: 4 -595.56048786253746 + neb: 5 -595.50186216108625 + neb: 6 -595.35351744181412 + neb: 7 -595.23702296930901 + neb: 8 -595.15208333317344 + neb: 9 -595.08766092804854 + neb: 10 -595.04783025341237 + + + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76264208007558 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 6 - energy= -595.75818720826965 -C -0.128377 1.215709 0.014309 -F -0.226926 2.625815 0.191167 -H 0.427661 0.942342 0.887170 -H 0.408038 0.930359 -0.888596 -H -1.094436 0.719382 -0.007163 -Cl 0.311468 -1.806410 0.157490 +energy= -595.395826 +C -0.263863 0.556356 -0.376099 +F 0.002423 2.268655 0.847771 +H 0.099667 1.082010 0.240655 +H 0.287746 0.507288 -1.202268 +H -1.128805 0.401677 -0.098833 +Cl 0.305450 -0.685538 0.362938 6 - energy= -595.73381184844652 -C -0.123350 1.178216 0.017060 -F -0.076500 2.637131 0.460873 -H 0.428691 0.938744 0.886921 -H 0.398699 0.931967 -0.920016 -H -1.119193 0.717687 -0.025727 -Cl 0.328954 -1.673759 0.189400 +energy= -595.570494 +C -0.331426 0.527687 -0.644899 +F 0.228575 2.496636 1.409328 +H -0.081179 1.361324 -0.034085 +H 0.426965 0.511108 -1.308221 +H -1.177173 0.385652 -0.054419 +Cl 0.394665 -0.953214 0.623509 6 - energy= -595.68498675881278 -C -0.109631 1.054712 0.006822 -F 0.052525 2.687044 0.691673 -H 0.426497 0.993700 0.900090 -H 0.408241 0.916448 -0.940456 -H -1.138499 0.701177 -0.029598 -Cl 0.320412 -1.605323 0.184547 +energy= -595.560488 +C -0.309229 0.491903 -0.620921 +F 0.582800 3.219365 1.780896 +H -0.153730 1.476735 0.049609 +H 0.420849 0.524861 -1.416096 +H -1.416113 0.376761 -0.381001 +Cl 0.531221 -1.419824 0.805157 6 - energy= -595.64550945529595 -C -0.094453 0.900411 -0.005354 -F 0.169522 2.737727 0.904145 -H 0.414382 1.080532 0.898731 -H 0.414321 0.907269 -0.951372 -H -1.148626 0.691593 -0.030756 -Cl 0.310149 -1.535566 0.178371 +energy= -595.501862 +C -0.272212 0.467990 -0.543313 +F 0.532576 3.931360 1.833884 +H -0.014720 1.591316 0.221553 +H 0.397198 0.527264 -1.434128 +H -1.441968 0.211581 -1.023426 +Cl 0.520798 -1.613556 0.788825 6 - energy= -595.63914230935006 -C -0.078212 0.771281 -0.009050 -F 0.309929 2.741035 1.143936 -H 0.396954 1.162338 0.887701 -H 0.413933 0.903421 -0.953245 -H -1.149058 0.689699 -0.031905 -Cl 0.300106 -1.446102 0.171195 +energy= -595.353517 +C -0.301583 0.454595 -0.636915 +F 0.831628 4.530463 2.170431 +H 0.121566 1.809288 0.327021 +H 0.397370 0.527238 -1.433723 +H -1.638692 -0.032252 -1.239992 +Cl 0.799166 -2.120357 0.919795 6 - energy= -595.64587434755776 -C -0.071836 0.699387 -0.008395 -F 0.493752 2.683247 1.427398 -H 0.383165 1.209415 0.873049 -H 0.404334 0.894088 -0.952787 -H -1.148577 0.688396 -0.033078 -Cl 0.289391 -1.364439 0.177051 +energy= -595.237023 +C -0.283107 0.405321 -0.646662 +F 1.017213 5.198807 2.595736 +H 0.197702 2.011216 0.499942 +H 0.395468 0.527307 -1.437362 +H -1.803649 -0.041865 -1.506406 +Cl 1.054908 -2.623386 1.289012 6 - energy= -595.65120566339772 -C -0.067836 0.673402 -0.005142 -F 0.711239 2.567268 1.752628 -H 0.374613 1.222200 0.862799 -H 0.396377 0.891258 -0.951843 -H -1.144105 0.687601 -0.039597 -Cl 0.296804 -1.296235 0.201334 +energy= -595.152083 +C -0.281429 0.397628 -0.646715 +F 1.231510 5.855271 3.027751 +H 0.266488 2.227802 0.643636 +H 0.369595 0.548669 -1.494929 +H -1.974721 -0.101591 -1.790409 +Cl 1.263467 -3.111282 1.648338 6 - energy= -595.65237917550076 -C -0.068351 0.675181 -0.005361 -F 0.933769 2.427046 2.093636 -H 0.365695 1.221950 0.849717 -H 0.388007 0.888893 -0.955147 -H -1.143036 0.689864 -0.048404 -Cl 0.326062 -1.239010 0.248825 +energy= -595.087661 +C -0.279716 0.394420 -0.645343 +F 1.425196 6.629883 3.421721 +H 0.330328 2.489321 0.781286 +H 0.347443 0.567809 -1.556342 +H -2.143333 -0.190092 -2.063043 +Cl 1.390492 -3.603458 1.836728 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+01 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 2 -595.676715 -595.645509 -595.762642 -595.639142 0.07261 0.01257 0.00523 0.01816 304.4 - - - it,converged= 2 F - neb: iteration # 3 + neb:Path Energy, Path Distance, |G_neb|: -11023.689253791148 18.516282627348915 0.86033629809411838 + neb: iteration # 1 neb: using fixed point - neb: ||,= 9.5089306287930955E-002 0.15298053344706880 + neb: ||,= 8.6033629809411843E-002 0.74017854581829179 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.49424214 1.04831304 -0.71468118 2.000 + 2 0.00510695 4.31061960 1.59261924 1.720 + 3 0.20259367 2.05741685 0.48313247 1.300 + 4 0.53442413 0.96148632 -2.27852048 1.300 + 5 -2.15612388 0.75866119 -0.20226471 1.300 + 6 0.59046267 -1.32878865 0.69143346 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 4, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 12, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 94 + molecular surface = 88.670 angstrom**2 + molecular volume = 55.086 angstrom**3 + G(cav/disp) = 1.303 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -139393,31 +94641,6 @@ Cl 0.362171 -1.189840 0.319491 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24409479 2.29170101 0.03151819 2.000 - 2 -0.43175815 4.96272397 0.35691855 1.720 - 3 0.81523134 1.77509700 1.67716431 1.300 - 4 0.77007108 1.76563100 -1.67601892 1.300 - 5 -2.06713370 1.36656644 -0.01179765 1.300 - 6 0.58959888 -3.41483110 0.29861286 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 174 ) 174 - 2 ( 23, 359 ) 359 - 3 ( 10, 133 ) 133 - 4 ( 10, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 90.159 angstrom**2 - molecular volume = 55.636 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -139453,7 +94676,7 @@ Cl 0.362171 -1.189840 0.319491 - Forming initial guess at 304.4s + Forming initial guess at 296.8s Loading old vectors from job with title : @@ -139461,7 +94684,7 @@ Cl 0.362171 -1.189840 0.319491 F-CH3-Cl- NEB calculations - Starting SCF solution at 304.4s + Starting SCF solution at 296.8s @@ -139475,281 +94698,287 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.682D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7584377644 1.62D-02 3.58D-03 298.7 - 2 -595.7584545300 4.30D-04 1.65D-04 298.7 - 3 -595.7584540667 6.41D-05 2.52D-05 298.8 - 4 -595.7584542372 6.70D-06 2.65D-06 298.9 - 5 -595.7584540452 8.18D-07 2.23D-07 299.0 + 1 -595.4209457343 9.91D-02 2.42D-02 296.9 + 2 -595.4213161939 4.76D-03 1.76D-03 296.9 + 3 -595.4213191724 3.69D-04 2.13D-04 297.1 + 4 -595.4213192006 5.77D-05 3.33D-05 297.3 + 5 -595.4213192014 9.06D-06 5.23D-06 297.5 + 6 -595.4213192050 1.42D-06 8.12D-07 297.7 + 7 -595.4213192055 2.30D-07 1.31D-07 297.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7584540452 - (electrostatic) solvation energy = 595.7584540452 (******** kcal/mol) + sol phase energy = -595.4213192055 + (electrostatic) solvation energy = 595.4213192055 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.758454045248 - One-electron energy = -1003.166827008787 - Two-electron energy = 319.018812034265 - Nuclear repulsion energy = 81.848437781986 - COSMO energy = 6.541123147287 + Total SCF energy = -595.421319205545 + One-electron energy = -1054.700003269011 + Two-electron energy = 345.164467259594 + Nuclear repulsion energy = 107.119695255588 + COSMO energy = 6.994521548285 - Time for solution = 0.4s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -103.9721 - 2 -26.1074 - 3 -11.2216 - 4 -10.3611 - 5 -7.8239 - 6 -7.8239 - 7 -7.8239 - 8 -1.5348 - 9 -0.9471 - 10 -0.9241 - 11 -0.6617 - 12 -0.6529 - 13 -0.6193 - 14 -0.5044 - 15 -0.5027 + 1 -104.0508 + 2 -25.8194 + 3 -11.0827 + 4 -10.4568 + 5 -7.9215 + 6 -7.9155 + 7 -7.9153 + 8 -1.2780 + 9 -1.2071 + 10 -0.8669 + 11 -0.6835 + 12 -0.6439 + 13 -0.5095 + 14 -0.4183 + 15 -0.4095 16 -0.3625 - 17 -0.3623 - 18 -0.3589 - 19 0.3028 - 20 0.3444 - 21 0.3650 - 22 0.3851 - 23 0.7439 - 24 0.8681 - 25 0.8728 - 26 0.8825 - 27 0.9583 - 28 0.9608 + 17 -0.3600 + 18 -0.2844 + 19 0.3109 + 20 0.3448 + 21 0.3891 + 22 0.5235 + 23 0.7715 + 24 0.8203 + 25 0.8344 + 26 0.8506 + 27 0.9314 + 28 1.0577 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.471225D-01 - MO Center= 1.9D-01, -9.9D-01, 1.2D-01, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-1.278006D+00 + MO Center= 4.8D-03, 2.0D+00, 7.3D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.476800 6 Cl s 30 0.472766 6 Cl s - 26 -0.395557 6 Cl s 6 0.286344 1 C s + 15 0.752311 2 F s 10 -0.233080 2 F s + 11 0.212779 2 F s - Vector 10 Occ=2.000000D+00 E=-9.240622D-01 - MO Center= -8.3D-03, 4.5D-01, 7.0D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-1.207050D+00 + MO Center= 5.6D-02, 1.1D-01, 1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.495197 1 C s 34 -0.304219 6 Cl s - 30 -0.288789 6 Cl s 26 0.244651 6 Cl s - 15 -0.243040 2 F s 2 0.181924 1 C s - 1 -0.171593 1 C s + 6 0.442014 1 C s 30 0.425812 6 Cl s + 26 -0.338415 6 Cl s 15 -0.278032 2 F s + 34 0.239914 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.616652D-01 - MO Center= -1.8D-01, 1.9D+00, 1.3D-01, r^2= 1.3D+00 + Vector 10 Occ=2.000000D+00 E=-8.669232D-01 + MO Center= 1.3D-02, 1.1D-03, 5.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.321529 2 F pz 14 0.298876 2 F pz - 16 0.238258 2 F px 12 0.220951 2 F px - 5 0.218639 1 C pz 9 0.203478 1 C pz + 6 0.562642 1 C s 34 -0.505837 6 Cl s + 30 -0.385865 6 Cl s 26 0.311096 6 Cl s + 1 -0.162565 1 C s 2 0.152847 1 C s - Vector 12 Occ=2.000000D+00 E=-6.528684D-01 - MO Center= -2.0D-01, 2.0D+00, 4.9D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.835075D-01 + MO Center= -2.0D-01, 3.6D-01, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.350090 2 F px 12 0.324823 2 F px - 18 -0.241141 2 F pz 14 -0.223491 2 F pz - 7 0.214317 1 C px 3 0.208334 1 C px + 3 0.300300 1 C px 7 0.248218 1 C px + 5 -0.211472 1 C pz 21 0.210100 4 H s + 23 -0.205148 5 H s 9 -0.178678 1 C pz + 31 0.168834 6 Cl px - Vector 13 Occ=2.000000D+00 E=-6.192898D-01 - MO Center= -1.8D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.438803D-01 + MO Center= -1.1D-01, 5.5D-01, -7.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.467701 2 F py 13 0.394364 2 F py - 4 -0.266546 1 C py 18 0.160181 2 F pz + 5 0.239298 1 C pz 19 0.213238 3 H s + 4 0.202107 1 C py 9 0.194109 1 C pz + 33 0.174306 6 Cl pz 3 0.161555 1 C px + 8 0.162194 1 C py 15 -0.155219 2 F s - Vector 14 Occ=2.000000D+00 E=-5.044484D-01 - MO Center= -2.8D-01, 1.7D+00, 1.6D-01, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-5.094866D-01 + MO Center= 7.5D-02, -7.7D-02, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.425983 2 F px 12 0.357419 2 F px - 3 -0.296572 1 C px 24 0.233890 5 H s - 23 0.214704 5 H s 19 -0.163572 3 H s - 7 -0.158888 1 C px 20 -0.156522 3 H s + 32 0.411151 6 Cl py 34 -0.253453 6 Cl s + 36 0.237182 6 Cl py 4 -0.228588 1 C py + 33 -0.214485 6 Cl pz 8 -0.192972 1 C py + 28 -0.190323 6 Cl py 31 -0.154832 6 Cl px - Vector 15 Occ=2.000000D+00 E=-5.026586D-01 - MO Center= -1.9D-02, 1.7D+00, 1.2D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.183216D-01 + MO Center= 2.2D-01, 1.5D-02, 4.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.414243 2 F pz 14 0.347580 2 F pz - 5 -0.295682 1 C pz 22 0.235991 4 H s - 21 0.215061 4 H s 19 -0.166498 3 H s - 9 -0.163815 1 C pz 20 -0.160083 3 H s + 33 0.437138 6 Cl pz 37 0.404391 6 Cl pz + 32 0.250316 6 Cl py 36 0.251429 6 Cl py + 17 0.211969 2 F py 29 -0.201202 6 Cl pz + 13 0.178534 2 F py 18 0.167532 2 F pz - Vector 16 Occ=2.000000D+00 E=-3.624649D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.095168D-01 + MO Center= 2.1D-01, -4.8D-01, 2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.580263 6 Cl pz 33 0.549138 6 Cl pz - 29 -0.262867 6 Cl pz + 31 0.514109 6 Cl px 35 0.494966 6 Cl px + 27 -0.236657 6 Cl px 33 -0.229578 6 Cl pz + 37 -0.224322 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.623164D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.625391D-01 + MO Center= 2.7D-03, 2.2D+00, 8.2D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.581151 6 Cl px 31 0.550305 6 Cl px - 27 -0.263390 6 Cl px + 18 0.430907 2 F pz 16 -0.365072 2 F px + 14 0.340312 2 F pz 17 -0.298028 2 F py + 12 -0.288976 2 F px 13 -0.236441 2 F py - Vector 18 Occ=2.000000D+00 E=-3.589012D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.599663D-01 + MO Center= 6.7D-03, 2.2D+00, 8.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575265 6 Cl py 32 0.552385 6 Cl py - 28 -0.263545 6 Cl py + 16 0.511092 2 F px 12 0.407806 2 F px + 20 0.317734 3 H s 18 0.304979 2 F pz + 14 0.236542 2 F pz 6 -0.205709 1 C s + 17 -0.185231 2 F py 13 -0.159693 2 F py - Vector 19 Occ=0.000000D+00 E= 3.027959D-01 - MO Center= -4.0D-02, 9.9D-01, 9.2D-02, r^2= 2.9D+00 + Vector 18 Occ=2.000000D+00 E=-2.844248D-01 + MO Center= 8.1D-03, 1.4D+00, 4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.839965 1 C s 20 -1.158295 3 H s - 22 -0.953098 4 H s 24 -0.938637 5 H s - 8 -0.893587 1 C py 15 0.275148 2 F s - 4 -0.213118 1 C py 7 0.178346 1 C px - 17 -0.152067 2 F py + 17 0.434135 2 F py 6 0.367271 1 C s + 13 0.340691 2 F py 18 0.304086 2 F pz + 36 -0.255036 6 Cl py 14 0.238253 2 F pz + 9 0.231284 1 C pz 4 0.223570 1 C py + 32 -0.222246 6 Cl py 8 0.210920 1 C py - Vector 20 Occ=0.000000D+00 E= 3.443735D-01 - MO Center= -1.9D-01, 1.0D+00, -2.8D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 3.108723D-01 + MO Center= -8.5D-02, -4.7D-02, -1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.090362 1 C s 22 -1.048070 4 H s - 24 -0.885998 5 H s 9 -0.832776 1 C pz - 20 0.760115 3 H s 7 -0.451893 1 C px - 15 -0.410242 2 F s 8 0.360770 1 C py - 17 0.346348 2 F py 5 -0.184045 1 C pz + 6 2.664069 1 C s 34 -1.285822 6 Cl s + 36 -1.008309 6 Cl py 8 -0.998425 1 C py + 24 -0.911930 5 H s 22 -0.774969 4 H s + 37 0.677705 6 Cl pz 35 0.489784 6 Cl px + 9 0.304694 1 C pz 4 -0.226305 1 C py - Vector 21 Occ=0.000000D+00 E= 3.649569D-01 - MO Center= -4.0D-01, 8.4D-01, -3.6D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 3.447590D-01 + MO Center= -1.5D-01, 3.9D-01, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.530026 5 H s 22 1.406998 4 H s - 7 -1.194291 1 C px 9 0.656288 1 C pz - 3 -0.282611 1 C px 5 0.156926 1 C pz - 16 0.153803 2 F px + 22 1.365272 4 H s 6 -0.949912 1 C s + 24 0.940237 5 H s 9 0.932792 1 C pz + 36 -0.651337 6 Cl py 34 -0.641449 6 Cl s + 8 -0.563112 1 C py 7 0.439782 1 C px + 37 0.296233 6 Cl pz 35 0.283478 6 Cl px - Vector 22 Occ=0.000000D+00 E= 3.851277D-01 - MO Center= 2.3D-01, 1.1D+00, 5.9D-01, r^2= 2.2D+00 + Vector 21 Occ=0.000000D+00 E= 3.891264D-01 + MO Center= -6.4D-01, 3.4D-01, -6.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.566051 3 H s 9 -0.935628 1 C pz - 6 -0.863457 1 C s 8 -0.610020 1 C py - 15 0.514440 2 F s 7 -0.503519 1 C px - 24 -0.438592 5 H s 17 -0.401868 2 F py - 22 -0.370960 4 H s 5 -0.203531 1 C pz + 24 2.314240 5 H s 22 -1.886578 4 H s + 7 1.658013 1 C px 9 -1.175566 1 C pz + 6 -0.411571 1 C s 20 0.228892 3 H s + 3 0.211643 1 C px 37 0.166633 6 Cl pz - Vector 23 Occ=0.000000D+00 E= 7.438669D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.9D+00 + Vector 22 Occ=0.000000D+00 E= 5.234698D-01 + MO Center= 1.4D-01, 6.9D-01, 2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.744124 6 Cl s 34 -1.608194 6 Cl s - 26 -0.416441 6 Cl s 6 -0.398034 1 C s - 4 -0.262043 1 C py 32 -0.195351 6 Cl py - 20 0.185408 3 H s 36 0.176279 6 Cl py - 8 0.151605 1 C py + 20 3.036033 3 H s 6 -1.852610 1 C s + 9 -1.222087 1 C pz 8 -1.032151 1 C py + 7 -0.865795 1 C px 30 -0.570429 6 Cl s + 34 0.571859 6 Cl s 15 -0.553910 2 F s + 24 -0.508110 5 H s 17 0.317875 2 F py - Vector 24 Occ=0.000000D+00 E= 8.681188D-01 - MO Center= 2.5D-01, -1.4D+00, 1.6D-01, r^2= 2.9D+00 + Vector 23 Occ=0.000000D+00 E= 7.714884D-01 + MO Center= 4.1D-01, -1.0D+00, 4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.828757 6 Cl pz 31 0.813314 6 Cl px - 37 0.765504 6 Cl pz 35 -0.751527 6 Cl px - 9 0.369968 1 C pz 7 -0.360643 1 C px - 21 0.250239 4 H s 29 0.240912 6 Cl pz - 27 -0.236401 6 Cl px 23 -0.168913 5 H s + 34 1.147564 6 Cl s 30 -1.036272 6 Cl s + 32 0.846765 6 Cl py 36 -0.712081 6 Cl py + 8 0.451496 1 C py 6 0.383515 1 C s + 20 -0.348273 3 H s 33 -0.328103 6 Cl pz + 31 -0.305269 6 Cl px 35 0.253222 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.727848D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.202933D-01 + MO Center= 1.7D-01, -7.5D-01, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.847414 6 Cl px 33 0.805318 6 Cl pz - 35 -0.784768 6 Cl px 37 -0.746839 6 Cl pz - 9 -0.347848 1 C pz 7 -0.340598 1 C px - 27 -0.246141 6 Cl px 29 -0.233845 6 Cl pz - 23 -0.202237 5 H s 19 0.174530 3 H s + 37 1.080742 6 Cl pz 33 -0.948291 6 Cl pz + 34 -0.822638 6 Cl s 35 0.646340 6 Cl px + 30 0.567057 6 Cl s 31 -0.553381 6 Cl px + 32 -0.359148 6 Cl py 24 0.293371 5 H s + 29 0.265465 6 Cl pz 22 0.255125 4 H s - Vector 26 Occ=0.000000D+00 E= 8.824569D-01 - MO Center= 1.9D-01, -9.8D-01, 1.1D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.344148D-01 + MO Center= 3.6D-01, -7.1D-01, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.026101 6 Cl py 36 -0.922949 6 Cl py - 4 -0.501561 1 C py 8 0.376296 1 C py - 6 -0.337097 1 C s 28 -0.299775 6 Cl py - 33 0.236166 6 Cl pz 37 -0.223531 6 Cl pz - 20 0.218118 3 H s 19 0.175440 3 H s + 35 -1.096748 6 Cl px 31 1.027131 6 Cl px + 37 0.706699 6 Cl pz 33 -0.637109 6 Cl pz + 24 -0.331093 5 H s 22 0.308301 4 H s + 27 -0.290704 6 Cl px 29 0.179100 6 Cl pz + 9 -0.154077 1 C pz 36 -0.150455 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.582859D-01 - MO Center= -1.5D-01, 1.0D+00, -1.1D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.506465D-01 + MO Center= -3.6D-01, 2.0D-01, -3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.194536 1 C pz 7 0.800739 1 C px - 5 -0.634899 1 C pz 19 -0.515476 3 H s - 3 -0.428353 1 C px 33 0.311317 6 Cl pz - 37 -0.312859 6 Cl pz 23 0.303817 5 H s - 21 0.241674 4 H s 31 0.192490 6 Cl px + 34 1.601160 6 Cl s 30 -1.168705 6 Cl s + 20 -0.749160 3 H s 8 0.696167 1 C py + 36 0.697529 6 Cl py 7 0.599393 1 C px + 9 0.550775 1 C pz 24 -0.470963 5 H s + 22 -0.450138 4 H s 23 0.421269 5 H s - Vector 28 Occ=0.000000D+00 E= 9.608115D-01 - MO Center= -5.4D-02, 9.3D-01, 1.4D-01, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.313921D-01 + MO Center= 3.2D-01, 5.1D-01, 2.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.109752 1 C px 9 -0.741313 1 C pz - 3 -0.612535 1 C px 21 -0.476434 4 H s - 23 0.444287 5 H s 5 0.414257 1 C pz - 35 -0.348570 6 Cl px 31 0.346115 6 Cl px - 37 0.244247 6 Cl pz 33 -0.242898 6 Cl pz + 20 1.818440 3 H s 34 -1.467147 6 Cl s + 36 -1.173739 6 Cl py 30 0.959083 6 Cl s + 7 0.765613 1 C px 32 0.525269 6 Cl py + 15 -0.456147 2 F s 6 -0.409600 1 C s + 19 -0.401113 3 H s 4 -0.394822 1 C py + + Vector 28 Occ=0.000000D+00 E= 1.057720D+00 + MO Center= -7.9D-02, 6.2D-01, -1.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.523230 1 C pz 7 1.385231 1 C px + 34 1.016591 6 Cl s 20 -0.888480 3 H s + 22 -0.839670 4 H s 24 0.749919 5 H s + 8 0.735078 1 C py 36 0.717064 6 Cl py + 5 0.658462 1 C pz 21 -0.549570 4 H s center of mass -------------- - x = 0.13045437 y = 0.10606070 z = 0.25496923 + x = 0.19399286 y = 0.75105088 z = 0.63554038 moments of inertia (a.u.) ------------------ - 952.856365226946 118.798919009329 -0.943698644634 - 118.798919009329 27.543824154155 3.003638495890 - -0.943698644634 3.003638495890 966.937559949545 + 443.488664548102 43.998245092917 -9.474862960505 + 43.998245092917 66.219642409878 -55.016897610703 + -9.474862960505 -55.016897610703 412.352357102067 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.03 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.49 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 7.04 1.99 0.39 1.88 1.23 1.55 + 2 F 9 9.81 1.98 0.42 2.49 1.56 3.35 + 3 H 1 0.55 0.50 0.05 + 4 H 1 0.76 0.51 0.25 + 5 H 1 0.75 0.54 0.20 + 6 Cl 17 17.10 2.00 1.96 5.91 1.11 3.12 0.86 2.15 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -139758,19 +94987,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.496971 0.000000 4.190958 - 1 0 1 0 2.239326 0.000000 5.269888 - 1 0 0 1 -0.422085 0.000000 8.467142 + 1 1 0 0 -0.312142 0.000000 5.699269 + 1 0 1 0 -2.703981 0.000000 26.273612 + 1 0 0 1 -1.618211 0.000000 19.802202 - 2 2 0 0 -20.557523 0.000000 13.475539 - 2 1 1 0 2.762929 0.000000 -56.886192 - 2 1 0 1 -0.066957 0.000000 1.660978 - 2 0 2 0 -40.242167 0.000000 459.543164 - 2 0 1 1 0.395837 0.000000 -0.958360 - 2 0 0 2 -20.248653 0.000000 8.290421 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.192030 0.000000 12.368395 + 2 1 1 0 0.581818 0.000000 -16.953904 + 2 1 0 1 -0.893001 0.000000 8.449361 + 2 0 2 0 -36.120697 0.000000 209.576268 + 2 0 1 1 -5.006633 0.000000 40.322040 + 2 0 0 2 -21.768732 0.000000 39.485887 NWChem Gradients Module ----------------------- @@ -139787,42 +95013,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.244095 2.291701 0.031518 -0.009977 -0.001969 -0.009094 - 2 F -0.431758 4.962724 0.356919 0.010145 -0.000374 0.016192 - 3 H 0.815231 1.775097 1.677164 -0.000332 0.015285 0.001641 - 4 H 0.770071 1.765631 -1.676019 0.001552 -0.010580 -0.005553 - 5 H -2.067134 1.366566 -0.011798 -0.000720 -0.009426 -0.003550 - 6 Cl 0.589599 -3.414831 0.298613 -0.000668 0.007064 0.000364 + 1 C -0.494242 1.048313 -0.714681 0.001234 0.028965 0.163964 + 2 F 0.005107 4.310620 1.592619 -0.006705 -0.087261 -0.061856 + 3 H 0.202594 2.057417 0.483132 -0.053949 -0.172666 -0.079163 + 4 H 0.534424 0.961486 -2.278520 0.002425 -0.028755 0.095042 + 5 H -2.156124 0.758661 -0.202265 0.175942 -0.023504 0.016689 + 6 Cl 0.590463 -1.328789 0.691433 -0.118946 0.283219 -0.134675 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75845404524841 + neb: final energy -595.42131920554471 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.62701348 0.99781877 -1.21871488 2.000 + 2 0.44156979 4.72841022 2.68552492 1.720 + 3 -0.15834361 2.58656589 -0.07270595 1.300 + 4 0.81315897 0.96402002 -2.48435122 1.300 + 5 -2.23367760 0.72632905 -0.10663806 1.300 + 6 0.75131878 -1.81355361 1.18934005 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.902 angstrom**2 + molecular volume = 65.541 angstrom**3 + G(cav/disp) = 1.390 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -139831,31 +95083,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21485948 2.23666522 0.04507855 2.000 - 2 -0.14786751 4.97508068 0.86336536 1.720 - 3 0.80285673 1.75191142 1.67534094 1.300 - 4 0.75142670 1.77332558 -1.73048167 1.300 - 5 -2.11105058 1.36865789 -0.04403034 1.300 - 6 0.62177754 -3.16591241 0.35693043 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 17, 169 ) 169 - 2 ( 24, 369 ) 369 - 3 ( 9, 121 ) 121 - 4 ( 9, 146 ) 146 - 5 ( 14, 143 ) 143 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 101 - molecular surface = 89.653 angstrom**2 - molecular volume = 55.283 angstrom**3 - G(cav/disp) = 1.308 kcal/mol ...... end of -cosmo- initialization ...... @@ -139891,7 +95118,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 305.3s + Forming initial guess at 298.0s Loading old vectors from job with title : @@ -139899,461 +95126,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 305.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 101 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 101 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.907D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7363397526 4.45D-02 9.55D-03 299.6 - 2 -595.7364869518 1.31D-03 7.55D-04 299.6 - 3 -595.7364875073 1.36D-04 4.38D-05 299.7 - 4 -595.7364874236 1.90D-05 6.15D-06 299.8 - 5 -595.7364873950 2.89D-06 1.21D-06 299.9 - 6 -595.7364874667 5.03D-07 1.67D-07 299.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7364874667 - (electrostatic) solvation energy = 595.7364874667 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.736487466733 - One-electron energy = -1004.686034212314 - Two-electron energy = 319.897454943695 - Nuclear repulsion energy = 82.456749953581 - COSMO energy = 6.595341848305 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9721 - 2 -26.0893 - 3 -11.2268 - 4 -10.3611 - 5 -7.8239 - 6 -7.8239 - 7 -7.8238 - 8 -1.4996 - 9 -0.9509 - 10 -0.9196 - 11 -0.6526 - 12 -0.6269 - 13 -0.5849 - 14 -0.5058 - 15 -0.5017 - 16 -0.3628 - 17 -0.3626 - 18 -0.3573 - 19 0.2873 - 20 0.3097 - 21 0.3571 - 22 0.3875 - 23 0.7436 - 24 0.8658 - 25 0.8746 - 26 0.8987 - 27 0.9589 - 28 0.9697 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.499614D+00 - MO Center= -7.9D-02, 2.5D+00, 4.3D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.780689 2 F s 10 -0.246134 2 F s - 11 0.234621 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.509113D-01 - MO Center= 2.1D-01, -8.5D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.466406 6 Cl s 34 0.468228 6 Cl s - 26 -0.389922 6 Cl s 6 0.298477 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.195759D-01 - MO Center= 3.2D-02, 3.9D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.500430 1 C s 34 -0.318605 6 Cl s - 30 -0.297878 6 Cl s 26 0.253356 6 Cl s - 15 -0.218376 2 F s 2 0.181477 1 C s - 1 -0.171750 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.525611D-01 - MO Center= -8.1D-02, 1.8D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.260870 1 C pz 18 0.243355 2 F pz - 17 -0.229597 2 F py 14 0.226613 2 F pz - 9 0.215566 1 C pz 13 -0.204460 2 F py - 16 0.165619 2 F px 19 0.159042 3 H s - 12 0.152710 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.268676D-01 - MO Center= -1.4D-01, 1.9D+00, 1.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.363363 2 F px 12 0.333459 2 F px - 7 0.239901 1 C px 3 0.229232 1 C px - 18 -0.195014 2 F pz 14 -0.179142 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.849003D-01 - MO Center= -6.9D-02, 2.2D+00, 3.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.367182 2 F py 18 0.330291 2 F pz - 13 0.305979 2 F py 14 0.284820 2 F pz - 4 -0.236536 1 C py 8 -0.166005 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.058387D-01 - MO Center= -1.5D-01, 1.7D+00, 5.8D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.343049 2 F px 12 0.289389 2 F px - 18 -0.265216 2 F pz 3 -0.227838 1 C px - 14 -0.224412 2 F pz 22 -0.225119 4 H s - 24 0.201360 5 H s 21 -0.199011 4 H s - 5 0.178900 1 C pz 23 0.178733 5 H s - - Vector 15 Occ=2.000000D+00 E=-5.017260D-01 - MO Center= -3.1D-02, 1.8D+00, 3.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.288602 2 F pz 16 0.280269 2 F px - 17 -0.252244 2 F py 14 0.246160 2 F pz - 12 0.237173 2 F px 19 -0.218460 3 H s - 5 -0.212500 1 C pz 13 -0.208090 2 F py - 3 -0.186837 1 C px 20 -0.172181 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.628352D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.553211 6 Cl pz 33 0.523386 6 Cl pz - 29 -0.250561 6 Cl pz 35 0.167620 6 Cl px - 31 0.158667 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.625768D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.556953 6 Cl px 31 0.527055 6 Cl px - 27 -0.252284 6 Cl px 37 -0.163824 6 Cl pz - 33 -0.154950 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.572896D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.573039 6 Cl py 32 0.547717 6 Cl py - 28 -0.261367 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.872821D-01 - MO Center= -2.0D-02, 1.4D+00, 2.3D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.042879 3 H s 8 0.911119 1 C py - 6 -0.572599 1 C s 15 -0.447315 2 F s - 17 0.368530 2 F py 9 -0.341482 1 C pz - 4 0.334617 1 C py 7 -0.306559 1 C px - 13 0.202872 2 F py 24 0.170266 5 H s - - Vector 20 Occ=0.000000D+00 E= 3.097237D-01 - MO Center= -3.3D-01, 8.2D-01, -3.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.064938 1 C s 24 -1.262735 5 H s - 22 -1.247122 4 H s 20 -0.436694 3 H s - 9 -0.404016 1 C pz 8 -0.261661 1 C py - 7 -0.216829 1 C px 1 -0.169038 1 C s - 30 0.162114 6 Cl s 17 0.154267 2 F py - - Vector 21 Occ=0.000000D+00 E= 3.570916D-01 - MO Center= -3.3D-01, 8.6D-01, -4.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.426969 5 H s 22 1.413642 4 H s - 7 -1.168054 1 C px 9 0.613279 1 C pz - 3 -0.285535 1 C px 8 -0.159161 1 C py - 5 0.152129 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.874949D-01 - MO Center= 3.0D-01, 1.0D+00, 6.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.863971 3 H s 9 -1.231171 1 C pz - 6 -0.737328 1 C s 22 -0.657063 4 H s - 7 -0.581071 1 C px 24 -0.495273 5 H s - 8 -0.383159 1 C py 15 0.361339 2 F s - 17 -0.310449 2 F py 5 -0.250462 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.435598D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.739260 6 Cl s 34 -1.597709 6 Cl s - 26 -0.416640 6 Cl s 6 -0.344955 1 C s - 4 -0.252924 1 C py 32 -0.223430 6 Cl py - 36 0.210816 6 Cl py 20 0.192834 3 H s - 8 0.176119 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.658026D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.942387 6 Cl px 35 -0.866654 6 Cl px - 33 -0.655631 6 Cl pz 37 0.602920 6 Cl pz - 7 -0.417732 1 C px 9 0.304902 1 C pz - 27 -0.274233 6 Cl px 21 0.244028 4 H s - 23 -0.210932 5 H s 29 0.190792 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.745785D-01 - MO Center= 2.7D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.964527 6 Cl pz 37 -0.895645 6 Cl pz - 31 0.676318 6 Cl px 35 -0.626859 6 Cl px - 9 -0.501961 1 C pz 7 -0.320068 1 C px - 29 -0.279998 6 Cl pz 20 0.262841 3 H s - 19 0.202793 3 H s 27 -0.196397 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 8.986544D-01 - MO Center= 2.2D-01, -9.6D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.068012 6 Cl py 36 -0.959697 6 Cl py - 4 -0.464588 1 C py 8 0.353184 1 C py - 28 -0.311558 6 Cl py 6 -0.278085 1 C s - 20 0.207151 3 H s 19 0.172172 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.589416D-01 - MO Center= -1.5D-01, 9.4D-01, -1.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.273071 1 C pz 7 0.781393 1 C px - 5 -0.645250 1 C pz 19 -0.486275 3 H s - 3 -0.423816 1 C px 37 -0.342888 6 Cl pz - 33 0.336104 6 Cl pz 23 0.290147 5 H s - 21 0.256316 4 H s 20 -0.211904 3 H s - - Vector 28 Occ=0.000000D+00 E= 9.696578D-01 - MO Center= -1.7D-02, 8.6D-01, 1.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.067509 1 C px 9 -0.703688 1 C pz - 3 -0.621972 1 C px 21 -0.471826 4 H s - 23 0.443278 5 H s 5 0.396959 1 C pz - 35 -0.397415 6 Cl px 31 0.385385 6 Cl px - 37 0.252916 6 Cl pz 33 -0.246195 6 Cl pz - - - center of mass - -------------- - x = 0.22893167 y = 0.22586266 z = 0.42505718 - - moments of inertia (a.u.) - ------------------ - 897.417983392255 92.297730354443 1.355614745976 - 92.297730354443 28.607566801780 -36.479940159576 - 1.355614745976 -36.479940159576 901.976197883578 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.23 1.99 0.38 1.51 1.05 1.31 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.75 0.50 0.25 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.79 0.47 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.627646 0.000000 7.393486 - 1 0 1 0 1.877897 0.000000 9.269101 - 1 0 0 1 -0.697796 0.000000 14.009406 - - 2 2 0 0 -20.509196 0.000000 12.711851 - 2 1 1 0 2.274432 0.000000 -43.118920 - 2 1 0 1 -0.091509 0.000000 2.703425 - 2 0 2 0 -39.463862 0.000000 431.257003 - 2 0 1 1 -0.523134 0.000000 19.858665 - 2 0 0 2 -20.412748 0.000000 14.689852 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.214859 2.236665 0.045079 0.001010 -0.026119 -0.015910 - 2 F -0.147868 4.975081 0.863365 0.019658 0.018739 0.039822 - 3 H 0.802857 1.751911 1.675341 -0.008191 0.037461 -0.003443 - 4 H 0.751427 1.773326 -1.730482 0.001581 -0.020405 -0.013920 - 5 H -2.111051 1.368658 -0.044030 -0.012910 -0.022820 -0.007536 - 6 Cl 0.621778 -3.165912 0.356930 -0.001148 0.013144 0.000987 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.73648746673291 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.20122694 1.99604104 0.02390421 2.000 - 2 0.10633947 5.06773555 1.31635379 1.720 - 3 0.80978604 1.86751588 1.70485731 1.300 - 4 0.77158338 1.74161194 -1.77028961 1.300 - 5 -2.14731992 1.33547590 -0.05094784 1.300 - 6 0.60420711 -3.03000718 0.34644637 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 165 ) 165 - 2 ( 24, 386 ) 386 - 3 ( 8, 108 ) 108 - 4 ( 10, 152 ) 152 - 5 ( 14, 145 ) 145 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.170 angstrom**2 - molecular volume = 54.891 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 306.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 306.3s + Starting SCF solution at 298.0s @@ -140367,1620 +95140,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.932D+04 #integrals = 1.749D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6860574444 1.45D-02 4.11D-03 300.5 - 2 -595.6860759830 3.29D-04 1.79D-04 300.6 - 3 -595.6860765008 5.51D-05 2.09D-05 300.7 - 4 -595.6860765592 6.66D-06 2.53D-06 300.8 - 5 -595.6860766402 4.68D-07 2.19D-07 300.8 + 1 -595.5723269014 2.91D-02 8.17D-03 298.0 + 2 -595.5723729813 1.06D-03 4.67D-04 298.1 + 3 -595.5723733656 1.61D-04 1.28D-04 298.4 + 4 -595.5723733733 3.69D-05 3.01D-05 298.6 + 5 -595.5723733720 8.68D-06 7.09D-06 298.9 + 6 -595.5723733680 2.06D-06 1.67D-06 299.0 + 7 -595.5723733758 4.79D-07 3.91D-07 299.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6860766402 - (electrostatic) solvation energy = 595.6860766402 (******** kcal/mol) + sol phase energy = -595.5723733758 + (electrostatic) solvation energy = 595.5723733758 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.686076640248 - One-electron energy = -1002.452082755789 - Two-electron energy = 319.026862798238 - Nuclear repulsion energy = 81.155603244571 - COSMO energy = 6.583540072732 + Total SCF energy = -595.572373375808 + One-electron energy = -1011.737177071039 + Two-electron energy = 323.786334998543 + Nuclear repulsion energy = 85.513484118029 + COSMO energy = 6.864984578660 - Time for solution = 0.4s + Time for solution = 1.1s Final eigenvalues ----------------- 1 - 1 -103.9778 - 2 -26.0223 - 3 -11.2430 - 4 -10.3669 - 5 -7.8298 - 6 -7.8295 - 7 -7.8295 - 8 -1.4142 - 9 -0.9626 - 10 -0.9207 - 11 -0.6380 - 12 -0.6011 - 13 -0.5043 - 14 -0.4975 - 15 -0.4710 - 16 -0.3675 - 17 -0.3671 - 18 -0.3565 - 19 0.1972 - 20 0.3001 - 21 0.3512 - 22 0.3703 - 23 0.7418 - 24 0.8564 - 25 0.8622 - 26 0.9188 - 27 0.9574 - 28 0.9600 + 1 -104.0574 + 2 -25.8128 + 3 -11.2263 + 4 -10.4490 + 5 -7.9125 + 6 -7.9100 + 7 -7.9098 + 8 -1.2386 + 9 -1.0709 + 10 -0.9353 + 11 -0.6979 + 12 -0.5509 + 13 -0.4440 + 14 -0.4256 + 15 -0.4142 + 16 -0.3489 + 17 -0.3484 + 18 -0.3297 + 19 0.1223 + 20 0.2568 + 21 0.3903 + 22 0.4249 + 23 0.7319 + 24 0.8135 + 25 0.8439 + 26 0.8823 + 27 0.9316 + 28 1.0493 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.414229D+00 - MO Center= 5.3D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.238606D+00 + MO Center= 2.3D-01, 2.5D+00, 1.4D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.797961 2 F s 10 -0.249901 2 F s - 11 0.237548 2 F s + 15 0.827033 2 F s 10 -0.253035 2 F s + 11 0.229640 2 F s - Vector 9 Occ=2.000000D+00 E=-9.625748D-01 - MO Center= 1.7D-01, -6.6D-01, 1.3D-01, r^2= 2.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.070938D+00 + MO Center= 1.3D-01, -3.7D-01, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.444720 6 Cl s 34 0.436859 6 Cl s - 26 -0.369646 6 Cl s 6 0.340539 1 C s + 30 0.458836 6 Cl s 34 0.382323 6 Cl s + 6 0.378185 1 C s 26 -0.368748 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.207401D-01 - MO Center= 5.7D-02, 1.0D-01, 9.2D-02, r^2= 2.8D+00 + Vector 10 Occ=2.000000D+00 E=-9.352540D-01 + MO Center= -3.0D-02, 8.2D-02, -1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.490001 1 C s 34 -0.359988 6 Cl s - 30 -0.330897 6 Cl s 26 0.282590 6 Cl s - 2 0.182907 1 C s 1 -0.168959 1 C s - 15 -0.153430 2 F s + 6 0.525342 1 C s 34 -0.383461 6 Cl s + 30 -0.348457 6 Cl s 26 0.289522 6 Cl s + 2 0.178213 1 C s 1 -0.171855 1 C s - Vector 11 Occ=2.000000D+00 E=-6.380093D-01 - MO Center= -1.8D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.978680D-01 + MO Center= -2.7D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.315682 1 C pz 9 0.234151 1 C pz - 19 0.222799 3 H s 17 -0.206615 2 F py - 13 -0.183283 2 F py 3 0.181017 1 C px - 20 0.151552 3 H s + 3 0.309085 1 C px 7 0.277684 1 C px + 5 -0.260668 1 C pz 21 0.238519 4 H s + 9 -0.236037 1 C pz 23 -0.204647 5 H s - Vector 12 Occ=2.000000D+00 E=-6.011188D-01 - MO Center= -1.8D-01, 1.2D+00, -7.8D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-5.509244D-01 + MO Center= -2.1D-01, 5.2D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.317109 1 C px 7 0.266388 1 C px - 21 0.207107 4 H s 23 -0.206536 5 H s - 5 -0.186962 1 C pz 16 0.169674 2 F px - 9 -0.157385 1 C pz 12 0.155222 2 F px - 22 0.150064 4 H s 24 -0.150250 5 H s + 4 0.307569 1 C py 8 0.268564 1 C py + 19 0.231269 3 H s 20 0.187932 3 H s + 5 0.169659 1 C pz 33 0.151778 6 Cl pz - Vector 13 Occ=2.000000D+00 E=-5.042941D-01 - MO Center= 4.2D-02, 2.4D+00, 6.1D-01, r^2= 1.1D+00 + Vector 13 Occ=2.000000D+00 E=-4.440462D-01 + MO Center= 2.2D-01, -6.6D-01, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.494453 2 F pz 14 0.420850 2 F pz - 16 0.266853 2 F px 12 0.227498 2 F px - 8 -0.158411 1 C py + 32 0.463565 6 Cl py 36 0.416029 6 Cl py + 28 -0.219090 6 Cl py 33 -0.217640 6 Cl pz + 37 -0.185709 6 Cl pz 9 0.161288 1 C pz - Vector 14 Occ=2.000000D+00 E=-4.975257D-01 - MO Center= 1.0D-02, 2.4D+00, 5.6D-01, r^2= 1.1D+00 + Vector 14 Occ=2.000000D+00 E=-4.255640D-01 + MO Center= 3.9D-01, -9.2D-01, 6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.505402 2 F px 12 0.430157 2 F px - 18 -0.284098 2 F pz 14 -0.241689 2 F pz + 31 0.390345 6 Cl px 33 -0.385854 6 Cl pz + 35 0.369988 6 Cl px 37 -0.363002 6 Cl pz + 32 -0.198642 6 Cl py 36 -0.189602 6 Cl py + 27 -0.182234 6 Cl px 29 0.179983 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.710101D-01 - MO Center= 7.3D-02, 1.9D+00, 5.3D-01, r^2= 2.2D+00 + Vector 15 Occ=2.000000D+00 E=-4.142095D-01 + MO Center= 2.9D-01, -6.5D-01, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.480485 2 F py 13 0.399293 2 F py - 8 -0.177214 1 C py 5 0.155326 1 C pz - 4 -0.150433 1 C py + 31 0.409263 6 Cl px 35 0.387922 6 Cl px + 33 0.304514 6 Cl pz 37 0.283322 6 Cl pz + 32 0.198799 6 Cl py 27 -0.190839 6 Cl px + 36 0.190276 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.674609D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.489390D-01 + MO Center= 2.3D-01, 2.5D+00, 1.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.511596 6 Cl pz 33 0.486902 6 Cl pz - 35 0.271398 6 Cl px 31 0.258122 6 Cl px - 29 -0.232785 6 Cl pz + 16 0.611040 2 F px 12 0.484666 2 F px + 18 -0.181544 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.670509D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.484047D-01 + MO Center= 2.3D-01, 2.5D+00, 1.4D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.512131 6 Cl px 31 0.487853 6 Cl px - 37 -0.267294 6 Cl pz 33 -0.254645 6 Cl pz - 27 -0.233164 6 Cl px + 17 0.519783 2 F py 13 0.412061 2 F py + 18 -0.332610 2 F pz 14 -0.264325 2 F pz + 16 -0.180786 2 F px - Vector 18 Occ=2.000000D+00 E=-3.565013D-01 - MO Center= 3.0D-01, -1.2D+00, 2.3D-01, r^2= 2.7D+00 + Vector 18 Occ=2.000000D+00 E=-3.297323D-01 + MO Center= 1.8D-01, 2.3D+00, 1.2D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.563391 6 Cl py 32 0.529538 6 Cl py - 28 -0.253095 6 Cl py 17 -0.181728 2 F py + 18 0.473869 2 F pz 14 0.384526 2 F pz + 17 0.337030 2 F py 20 -0.319303 3 H s + 6 0.283035 1 C s 13 0.274610 2 F py + 8 0.214361 1 C py 9 0.166017 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.972098D-01 - MO Center= -9.3D-02, 1.4D+00, 1.1D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.223281D-01 + MO Center= -1.8D-01, 2.1D-01, -3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.705341 1 C py 4 0.413069 1 C py - 17 0.360283 2 F py 15 -0.303327 2 F s - 20 0.240432 3 H s 13 0.228425 2 F py - 18 0.200799 2 F pz 7 -0.161080 1 C px - 36 0.152275 6 Cl py + 9 -0.562030 1 C pz 8 0.516547 1 C py + 36 0.440659 6 Cl py 7 -0.407576 1 C px + 37 -0.368389 6 Cl pz 34 0.315990 6 Cl s + 6 -0.262906 1 C s 4 0.243989 1 C py + 5 -0.231609 1 C pz 32 0.214790 6 Cl py - Vector 20 Occ=0.000000D+00 E= 3.000505D-01 - MO Center= -2.3D-01, 8.1D-01, -2.6D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 2.567781D-01 + MO Center= -4.5D-01, 3.9D-01, -6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.154738 1 C s 24 -1.210644 5 H s - 22 -1.204337 4 H s 20 -0.768995 3 H s - 8 -0.356943 1 C py 9 -0.237142 1 C pz - 1 -0.161420 1 C s + 6 1.787397 1 C s 24 -1.235879 5 H s + 22 -1.102883 4 H s 8 -0.336179 1 C py - Vector 21 Occ=0.000000D+00 E= 3.512482D-01 - MO Center= -3.4D-01, 8.2D-01, -4.5D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.902880D-01 + MO Center= -2.6D-01, 3.9D-01, -8.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.471752 4 H s 24 -1.464374 5 H s - 7 -1.174369 1 C px 9 0.695788 1 C pz - 3 -0.270499 1 C px 5 0.160334 1 C pz - 8 -0.158362 1 C py + 22 2.204797 4 H s 24 -1.970268 5 H s + 7 -1.560796 1 C px 9 1.201603 1 C pz + 3 -0.248823 1 C px 6 -0.209071 1 C s + 5 0.180777 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.702850D-01 - MO Center= 3.2D-01, 9.5D-01, 7.1D-01, r^2= 2.5D+00 + Vector 22 Occ=0.000000D+00 E= 4.248865D-01 + MO Center= -1.2D-01, 1.2D+00, -9.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.075344 3 H s 9 -1.325527 1 C pz - 7 -0.758369 1 C px 24 -0.707273 5 H s - 22 -0.699475 4 H s 6 -0.530784 1 C s - 5 -0.237465 1 C pz 8 -0.196733 1 C py + 20 1.996423 3 H s 6 -1.470093 1 C s + 8 -0.894603 1 C py 9 -0.726934 1 C pz + 24 0.255794 5 H s 30 -0.247206 6 Cl s + 15 -0.239743 2 F s 18 0.228304 2 F pz + 4 -0.211598 1 C py 7 -0.208064 1 C px - Vector 23 Occ=0.000000D+00 E= 7.417866D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.318807D-01 + MO Center= 5.5D-01, -1.2D+00, 7.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.747823 6 Cl s 34 -1.600270 6 Cl s - 26 -0.419439 6 Cl s 6 -0.273548 1 C s - 32 -0.260118 6 Cl py 36 0.251772 6 Cl py - 4 -0.204412 1 C py + 30 1.649221 6 Cl s 34 -1.582480 6 Cl s + 32 -0.405742 6 Cl py 26 -0.380036 6 Cl s + 36 0.324431 6 Cl py 20 0.295891 3 H s + 33 0.253927 6 Cl pz 6 -0.235005 1 C s + 31 0.212164 6 Cl px 37 -0.201966 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.563798D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.135491D-01 + MO Center= 2.5D-01, -6.5D-01, 3.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.868040 6 Cl px 35 -0.788592 6 Cl px - 33 -0.684651 6 Cl pz 37 0.622369 6 Cl pz - 7 -0.482641 1 C px 9 0.403012 1 C pz - 21 0.279771 4 H s 27 -0.253240 6 Cl px - 23 -0.232522 5 H s 3 0.212849 1 C px + 33 0.776531 6 Cl pz 37 -0.725293 6 Cl pz + 32 0.634869 6 Cl py 36 -0.557189 6 Cl py + 31 0.450406 6 Cl px 35 -0.411589 6 Cl px + 9 -0.243920 1 C pz 5 0.235313 1 C pz + 19 0.229426 3 H s 29 -0.224787 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.622046D-01 - MO Center= 2.2D-01, -1.1D+00, 9.0D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.439392D-01 + MO Center= 4.0D-01, -9.5D-01, 6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.889210 6 Cl pz 37 -0.814356 6 Cl pz - 31 0.682203 6 Cl px 35 -0.625037 6 Cl px - 9 -0.605545 1 C pz 7 -0.444316 1 C px - 20 0.291658 3 H s 19 0.260335 3 H s - 29 -0.258932 6 Cl pz 5 0.206677 1 C pz + 31 1.023000 6 Cl px 35 -1.015561 6 Cl px + 37 0.688248 6 Cl pz 33 -0.677019 6 Cl pz + 24 -0.346380 5 H s 27 -0.291249 6 Cl px + 22 0.222030 4 H s 29 0.193056 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 9.188008D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.823233D-01 + MO Center= 1.3D-01, -3.2D-01, 2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.134767 6 Cl py 36 -1.057961 6 Cl py - 28 -0.327985 6 Cl py 4 -0.275665 1 C py - 6 -0.217647 1 C s 19 0.207351 3 H s - 21 0.193486 4 H s 23 0.191694 5 H s - 31 -0.188187 6 Cl px 30 0.185419 6 Cl s + 36 1.198984 6 Cl py 34 1.008514 6 Cl s + 32 -0.907414 6 Cl py 9 -0.757292 1 C pz + 30 -0.711543 6 Cl s 5 0.453481 1 C pz + 8 0.453980 1 C py 37 -0.445650 6 Cl pz + 35 -0.440871 6 Cl px 20 -0.358302 3 H s - Vector 27 Occ=0.000000D+00 E= 9.574075D-01 - MO Center= -4.6D-02, 6.3D-01, -1.5D-01, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.315586D-01 + MO Center= -2.2D-01, -1.5D-02, -4.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.086636 1 C px 9 0.958799 1 C pz - 3 -0.590691 1 C px 5 -0.472219 1 C pz - 23 0.414889 5 H s 35 -0.409793 6 Cl px - 31 0.395539 6 Cl px 19 -0.385765 3 H s - 37 -0.331129 6 Cl pz 33 0.317537 6 Cl pz + 8 1.074533 1 C py 34 0.791357 6 Cl s + 37 -0.771175 6 Cl pz 4 -0.571826 1 C py + 30 -0.566366 6 Cl s 33 0.522151 6 Cl pz + 35 -0.515654 6 Cl px 19 -0.461497 3 H s + 22 -0.418796 4 H s 7 0.374229 1 C px - Vector 28 Occ=0.000000D+00 E= 9.599876D-01 - MO Center= -6.7D-02, 5.8D-01, 1.6D-01, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 1.049307D+00 + MO Center= -3.5D-01, 5.0D-01, -5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.052060 1 C pz 7 -0.763909 1 C px - 5 -0.563712 1 C pz 21 0.504664 4 H s - 37 -0.447132 6 Cl pz 3 0.433453 1 C px - 33 0.427560 6 Cl pz 35 0.388347 6 Cl px - 31 -0.368262 6 Cl px 23 -0.305751 5 H s + 8 -0.740446 1 C py 4 0.696805 1 C py + 7 0.531769 1 C px 3 -0.510876 1 C px + 6 -0.506576 1 C s 5 -0.466549 1 C pz + 32 -0.394830 6 Cl py 36 0.361042 6 Cl py + 30 -0.323902 6 Cl s 33 0.318216 6 Cl pz center of mass -------------- - x = 0.29226545 y = 0.27915040 z = 0.54055102 + x = 0.37028883 y = 0.61890278 z = 1.09147154 moments of inertia (a.u.) ------------------ - 882.821993987124 64.241307621032 0.852893784808 - 64.241307621032 36.537268067643 -80.224140035494 - 0.852893784808 -80.224140035494 873.247749916923 + 661.860484320581 32.556211222756 -33.278644762530 + 32.556211222756 152.774496003682 -101.943031208179 + -33.278644762530 -101.943031208179 557.929572085882 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.44 1.10 1.38 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.28 - 5 H 1 0.75 0.47 0.28 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.733617 0.000000 9.455264 - 1 0 1 0 1.193417 0.000000 11.020348 - 1 0 0 1 -1.022494 0.000000 17.763818 - - 2 2 0 0 -20.158532 0.000000 12.412930 - 2 1 1 0 1.596011 0.000000 -28.694230 - 2 1 0 1 -0.199708 0.000000 4.913538 - 2 0 2 0 -41.582086 0.000000 419.422935 - 2 0 1 1 -2.251117 0.000000 42.511835 - 2 0 0 2 -20.668064 0.000000 23.682000 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.201227 1.996041 0.023904 -0.005385 -0.050995 -0.021945 - 2 F 0.106339 5.067736 1.316354 0.023527 0.030337 0.048239 - 3 H 0.809786 1.867516 1.704857 -0.009426 0.042077 -0.006252 - 4 H 0.771583 1.741612 -1.770290 0.001196 -0.017857 -0.013551 - 5 H -2.147320 1.335476 -0.050948 -0.008876 -0.018826 -0.008247 - 6 Cl 0.604207 -3.030007 0.346446 -0.001036 0.015264 0.001756 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.68607664024773 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.17350451 1.69243187 -0.00288512 2.000 - 2 0.33003043 5.16867005 1.72337683 1.720 - 3 0.78381926 2.04064598 1.69940510 1.300 - 4 0.78258466 1.72005761 -1.79397775 1.300 - 5 -2.16805779 1.31348366 -0.05569547 1.300 - 6 0.58434847 -2.89389209 0.33429747 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 156 ) 156 - 2 ( 24, 414 ) 414 - 3 ( 8, 89 ) 89 - 4 ( 12, 157 ) 157 - 5 ( 14, 145 ) 145 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.048 angstrom**2 - molecular volume = 54.756 angstrom**3 - G(cav/disp) = 1.305 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 307.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 307.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.762D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6452351150 1.54D-02 5.34D-03 301.5 - 2 -595.6452670853 9.23D-04 7.28D-04 301.6 - 3 -595.6452671308 1.53D-04 1.22D-04 301.7 - 4 -595.6452674043 2.46D-05 1.83D-05 301.7 - 5 -595.6452672388 3.00D-06 1.83D-06 301.8 - 6 -595.6452673346 5.96D-07 2.66D-07 301.9 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6452673346 - (electrostatic) solvation energy = 595.6452673346 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645267334611 - One-electron energy = -1001.670863604015 - Two-electron energy = 318.827289825806 - Nuclear repulsion energy = 80.693901184432 - COSMO energy = 6.504405259166 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0009 - 2 -25.9171 - 3 -11.2544 - 4 -10.3901 - 5 -7.8532 - 6 -7.8523 - 7 -7.8523 - 8 -1.3258 - 9 -0.9888 - 10 -0.9248 - 11 -0.6349 - 12 -0.6147 - 13 -0.4322 - 14 -0.4281 - 15 -0.4204 - 16 -0.3837 - 17 -0.3834 - 18 -0.3512 - 19 0.1388 - 20 0.2953 - 21 0.3472 - 22 0.3844 - 23 0.7401 - 24 0.8366 - 25 0.8381 - 26 0.9239 - 27 0.9529 - 28 0.9613 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.325802D+00 - MO Center= 1.7D-01, 2.7D+00, 9.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812791 2 F s 10 -0.251385 2 F s - 11 0.233706 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.887596D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.459202 6 Cl s 34 0.431665 6 Cl s - 26 -0.377088 6 Cl s 6 0.335967 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.247864D-01 - MO Center= 3.4D-02, 1.1D-01, 4.9D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.506981 1 C s 34 -0.357481 6 Cl s - 30 -0.320416 6 Cl s 26 0.274365 6 Cl s - 2 0.195445 1 C s 1 -0.175702 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.349315D-01 - MO Center= 1.9D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344589 1 C pz 9 0.260631 1 C pz - 19 0.246933 3 H s 3 0.196454 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.146807D-01 - MO Center= -2.0D-01, 8.6D-01, -2.0D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.347248 1 C px 7 0.258699 1 C px - 21 0.229907 4 H s 23 -0.229395 5 H s - 5 -0.205034 1 C pz 22 0.165300 4 H s - 24 -0.165348 5 H s 9 -0.152963 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.321535D-01 - MO Center= 1.8D-01, 1.0D+00, 5.3D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.341686 2 F pz 32 0.314962 6 Cl py - 14 0.282760 2 F pz 36 0.282353 6 Cl py - 8 -0.229688 1 C py 17 0.200122 2 F py - 16 0.175565 2 F px 13 0.165275 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.280675D-01 - MO Center= 1.7D-01, 2.7D+00, 8.9D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.534585 2 F px 12 0.439841 2 F px - 18 -0.321132 2 F pz 14 -0.264164 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.204430D-01 - MO Center= 1.7D-01, 2.2D+00, 7.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.378205 2 F py 18 -0.343279 2 F pz - 13 0.312742 2 F py 14 -0.283406 2 F pz - 16 -0.263865 2 F px 12 -0.217943 2 F px - 36 0.169669 6 Cl py 32 0.164518 6 Cl py - 6 0.163449 1 C s 20 -0.156570 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.836808D-01 - MO Center= 3.1D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.529597 6 Cl pz 33 0.519141 6 Cl pz - 29 -0.246570 6 Cl pz 35 0.207765 6 Cl px - 31 0.203066 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.833755D-01 - MO Center= 3.0D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.530301 6 Cl px 31 0.520594 6 Cl px - 27 -0.247160 6 Cl px 37 -0.206458 6 Cl pz - 33 -0.202827 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.512292D-01 - MO Center= 2.5D-01, 4.3D-01, 5.1D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.449982 6 Cl py 32 0.403823 6 Cl py - 17 -0.392194 2 F py 13 -0.312879 2 F py - 28 -0.193452 6 Cl py 18 -0.173150 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.388264D-01 - MO Center= -4.6D-02, 9.1D-01, 8.5D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.718754 1 C py 4 0.441342 1 C py - 36 0.290375 6 Cl py 17 0.231835 2 F py - 32 0.186750 6 Cl py 18 0.167113 2 F pz - 15 -0.159224 2 F s 13 0.154733 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.952643D-01 - MO Center= -3.0D-01, 8.1D-01, -3.6D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.128022 1 C s 24 -1.269802 5 H s - 22 -1.259801 4 H s 20 -0.563464 3 H s - 9 -0.356604 1 C pz 7 -0.202387 1 C px - 1 -0.159650 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.471650D-01 - MO Center= -3.5D-01, 8.0D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.532097 4 H s 24 -1.513109 5 H s - 7 -1.217372 1 C px 9 0.732269 1 C pz - 3 -0.262557 1 C px 8 -0.165618 1 C py - 5 0.157563 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.843966D-01 - MO Center= 3.7D-01, 1.0D+00, 8.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.176507 3 H s 9 -1.301116 1 C pz - 7 -0.746377 1 C px 6 -0.655519 1 C s - 24 -0.633841 5 H s 22 -0.609551 4 H s - 8 -0.244654 1 C py 5 -0.218258 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.401367D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.741363 6 Cl s 34 -1.612229 6 Cl s - 26 -0.413264 6 Cl s 32 -0.344164 6 Cl py - 36 0.307360 6 Cl py 6 -0.209036 1 C s - 4 -0.156496 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.366241D-01 - MO Center= 1.6D-01, -9.8D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.081480 6 Cl pz 37 -0.966882 6 Cl pz - 9 -0.716132 1 C pz 5 0.314725 1 C pz - 29 -0.316130 6 Cl pz 21 -0.275849 4 H s - 19 0.240342 3 H s 22 -0.177964 4 H s - 20 0.167992 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.381094D-01 - MO Center= 2.7D-01, -9.5D-01, 1.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.066019 6 Cl px 35 -0.954559 6 Cl px - 7 -0.677500 1 C px 27 -0.311485 6 Cl px - 3 0.308737 1 C px 23 -0.302068 5 H s - 32 0.192466 6 Cl py 24 -0.188555 5 H s - 36 -0.173858 6 Cl py 19 0.163015 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.238675D-01 - MO Center= 1.7D-01, -9.1D-01, 7.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.187743 6 Cl py 32 1.120501 6 Cl py - 34 -0.512789 6 Cl s 30 0.461896 6 Cl s - 8 -0.354195 1 C py 28 -0.316870 6 Cl py - 21 0.314148 4 H s 23 0.303440 5 H s - 9 0.271947 1 C pz 7 0.183836 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.528664D-01 - MO Center= 1.1D-01, 3.5D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.237698 1 C px 3 -0.647374 1 C px - 35 -0.621686 6 Cl px 31 0.562092 6 Cl px - 9 -0.520889 1 C pz 23 0.444074 5 H s - 21 -0.383393 4 H s 5 0.273756 1 C pz - 37 0.273602 6 Cl pz 33 -0.247847 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.612767D-01 - MO Center= -9.9D-02, 2.4D-01, -6.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.308489 1 C pz 5 -0.666926 1 C pz - 37 -0.611652 6 Cl pz 7 0.570231 1 C px - 33 0.552200 6 Cl pz 19 -0.424184 3 H s - 3 -0.317074 1 C px 35 -0.278421 6 Cl px - 21 0.261295 4 H s 31 0.258180 6 Cl px - - - center of mass - -------------- - x = 0.34809937 y = 0.32502134 z = 0.64132295 - - moments of inertia (a.u.) - ------------------ - 874.512256861912 37.956633389656 -2.290145362372 - 37.956633389656 50.100472621841 -121.272042382481 - -2.290145362372 -121.272042382481 848.381720302524 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.37 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.849736 0.000000 11.261517 - 1 0 1 0 -0.104460 0.000000 12.550643 - 1 0 0 1 -1.512972 0.000000 21.025870 - - 2 2 0 0 -19.835544 0.000000 12.893063 - 2 1 1 0 0.363365 0.000000 -15.059326 - 2 1 0 1 -0.538712 0.000000 8.491628 - 2 0 2 0 -44.892502 0.000000 408.838772 - 2 0 1 1 -5.225231 0.000000 64.001629 - 2 0 0 2 -21.551703 0.000000 34.739567 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.173505 1.692432 -0.002885 -0.005470 -0.012454 -0.013185 - 2 F 0.330030 5.168670 1.723377 0.012188 0.009209 0.023545 - 3 H 0.783819 2.040646 1.699405 -0.004282 0.018350 -0.003206 - 4 H 0.782585 1.720058 -1.793978 0.000277 -0.009586 -0.006119 - 5 H -2.168058 1.313484 -0.055695 -0.003429 -0.010665 -0.004030 - 6 Cl 0.584348 -2.893892 0.334297 0.000716 0.005147 0.002995 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.39 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.64526733461071 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14250333 1.43671354 -0.01172209 2.000 - 2 0.60070868 5.17648265 2.18550879 1.720 - 3 0.74555282 2.20394373 1.67185415 1.300 - 4 0.78029762 1.70757444 -1.79939716 1.300 - 5 -2.16896343 1.30546061 -0.06035742 1.300 - 6 0.56445655 -2.71767043 0.32148514 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 162 ) 162 - 2 ( 26, 438 ) 438 - 3 ( 5, 59 ) 59 - 4 ( 11, 164 ) 164 - 5 ( 16, 154 ) 154 - 6 ( 28, 473 ) 473 - number of -cosmo- surface points = 106 - molecular surface = 89.706 angstrom**2 - molecular volume = 55.161 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 308.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 308.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.912D+04 #integrals = 1.770D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6396868509 3.35D-02 1.02D-02 302.5 - 2 -595.6398379320 2.76D-03 1.60D-03 302.6 - 3 -595.6398422004 5.50D-04 3.76D-04 302.7 - 4 -595.6398422199 1.13D-04 7.96D-05 302.8 - 5 -595.6398425287 2.08D-05 1.34D-05 302.8 - 6 -595.6398425070 1.43D-06 9.80D-07 302.9 - 7 -595.6398426049 7.21D-07 3.40D-07 303.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6398426049 - (electrostatic) solvation energy = 595.6398426049 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.639842604878 - One-electron energy = -1003.429397990984 - Two-electron energy = 319.713821011282 - Nuclear repulsion energy = 81.622863535067 - COSMO energy = 6.452870839757 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0369 - 2 -25.8509 - 3 -11.2371 - 4 -10.4268 - 5 -7.8902 - 6 -7.8883 - 7 -7.8883 - 8 -1.2755 - 9 -1.0239 - 10 -0.9161 - 11 -0.6094 - 12 -0.6077 - 13 -0.4405 - 14 -0.4098 - 15 -0.4081 - 16 -0.3796 - 17 -0.3740 - 18 -0.3380 - 19 0.1356 - 20 0.3004 - 21 0.3479 - 22 0.4253 - 23 0.7356 - 24 0.8186 - 25 0.8219 - 26 0.9023 - 27 0.9584 - 28 0.9749 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.275475D+00 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818904 2 F s 10 -0.251770 2 F s - 11 0.230374 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.023925D+00 - MO Center= 2.0D-01, -8.9D-01, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.500890 6 Cl s 34 0.447907 6 Cl s - 26 -0.406043 6 Cl s 6 0.291696 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.160602D-01 - MO Center= -1.6D-02, 3.0D-01, -2.9D-04, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.561051 1 C s 34 -0.316298 6 Cl s - 30 -0.272472 6 Cl s 26 0.232537 6 Cl s - 2 0.200540 1 C s 1 -0.187562 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.093911D-01 - MO Center= 7.2D-02, 9.9D-01, 2.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.350539 1 C pz 9 0.286709 1 C pz - 19 0.239122 3 H s 3 0.163663 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.077324D-01 - MO Center= -2.2D-01, 7.4D-01, -1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.354265 1 C px 7 0.268390 1 C px - 23 -0.235842 5 H s 21 0.218864 4 H s - 5 -0.177185 1 C pz 24 -0.175021 5 H s - 22 0.162684 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.405478D-01 - MO Center= 2.3D-01, -5.4D-01, 2.5D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.464639 6 Cl py 36 0.421234 6 Cl py - 28 -0.220967 6 Cl py 8 -0.200831 1 C py - 17 0.155359 2 F py 4 -0.150490 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.097572D-01 - MO Center= 3.0D-01, -1.3D+00, 2.0D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500637 6 Cl pz 37 0.485241 6 Cl pz - 31 0.267441 6 Cl px 35 0.259189 6 Cl px - 29 -0.235258 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.080534D-01 - MO Center= 2.9D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.503518 6 Cl px 35 0.488593 6 Cl px - 33 -0.270296 6 Cl pz 37 -0.262331 6 Cl pz - 27 -0.236486 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.795623D-01 - MO Center= 3.1D-01, 2.7D+00, 1.1D+00, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548759 2 F px 12 0.440551 2 F px - 18 -0.316568 2 F pz 14 -0.254235 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.739850D-01 - MO Center= 3.1D-01, 2.6D+00, 1.1D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.485642 2 F pz 14 0.388196 2 F pz - 16 0.311335 2 F px 12 0.250186 2 F px - 17 -0.218649 2 F py 20 0.215199 3 H s - 13 -0.184141 2 F py 6 -0.160366 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.379924D-01 - MO Center= 2.9D-01, 1.9D+00, 9.2D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.516651 2 F py 13 0.413619 2 F py - 36 -0.258492 6 Cl py 6 0.233779 1 C s - 32 -0.218507 6 Cl py 18 0.215332 2 F pz - 9 0.179966 1 C pz 14 0.170093 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.356275D-01 - MO Center= 5.2D-03, 3.7D-01, 5.0D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.782105 1 C py 36 0.479023 6 Cl py - 4 0.416882 1 C py 6 -0.334971 1 C s - 32 0.256694 6 Cl py 34 0.200920 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.004070D-01 - MO Center= -3.5D-01, 8.0D-01, -4.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.065231 1 C s 24 -1.332180 5 H s - 22 -1.309755 4 H s 9 -0.492247 1 C pz - 20 -0.375852 3 H s 7 -0.320593 1 C px - 1 -0.151611 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.478525D-01 - MO Center= -3.5D-01, 7.9D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.540604 4 H s 24 -1.514921 5 H s - 7 -1.236509 1 C px 9 0.740227 1 C pz - 3 -0.254774 1 C px 8 -0.170413 1 C py - 5 0.152606 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.253487D-01 - MO Center= 4.0D-01, 1.1D+00, 8.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.196763 3 H s 9 -1.204747 1 C pz - 6 -0.843843 1 C s 7 -0.657454 1 C px - 24 -0.461859 5 H s 22 -0.453913 4 H s - 8 -0.411360 1 C py 15 -0.307201 2 F s - 17 0.279119 2 F py 5 -0.205151 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.356138D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.717599 6 Cl s 34 -1.633886 6 Cl s - 32 -0.439617 6 Cl py 26 -0.398682 6 Cl s - 36 0.346861 6 Cl py 6 -0.161527 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.185943D-01 - MO Center= 2.3D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.028073 6 Cl pz 37 -0.920603 6 Cl pz - 9 -0.458250 1 C pz 31 0.405457 6 Cl px - 35 -0.361145 6 Cl px 29 -0.299494 6 Cl pz - 19 0.266484 3 H s 5 0.258301 1 C pz - 7 -0.174085 1 C px 32 0.169984 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.218996D-01 - MO Center= 2.6D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.021468 6 Cl px 35 -0.917273 6 Cl px - 7 -0.466316 1 C px 33 -0.425316 6 Cl pz - 37 0.382576 6 Cl pz 27 -0.297329 6 Cl px - 23 -0.249643 5 H s 3 0.246009 1 C px - 21 0.222037 4 H s 9 0.199993 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.022946D-01 - MO Center= 1.4D-01, -6.9D-01, 6.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.330973 6 Cl py 32 -1.049197 6 Cl py - 34 0.909342 6 Cl s 8 0.734227 1 C py - 30 -0.702702 6 Cl s 28 0.290795 6 Cl py - 21 -0.287090 4 H s 23 -0.278168 5 H s - 9 -0.263417 1 C pz 4 -0.244608 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.583636D-01 - MO Center= 9.4D-02, 3.4D-01, 1.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.267446 1 C px 3 -0.648095 1 C px - 9 -0.645770 1 C pz 35 -0.597949 6 Cl px - 31 0.477257 6 Cl px 23 0.456807 5 H s - 21 -0.419677 4 H s 5 0.327744 1 C pz - 37 0.310059 6 Cl pz 33 -0.248564 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.748765D-01 - MO Center= -8.9D-02, 2.0D-01, -1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.290501 1 C pz 5 -0.690416 1 C pz - 7 0.635814 1 C px 37 -0.612911 6 Cl pz - 33 0.485669 6 Cl pz 19 -0.425334 3 H s - 3 -0.367255 1 C px 35 -0.330334 6 Cl px - 21 0.275093 4 H s 31 0.263853 6 Cl px - - - center of mass - -------------- - x = 0.41734182 y = 0.37410017 z = 0.76000216 - - moments of inertia (a.u.) - ------------------ - 852.612372136397 7.648821278576 -9.398342714510 - 7.648821278576 72.734573517291 -165.101778461469 - -9.398342714510 -165.101778461469 804.156560709939 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.48 1.99 0.41 1.43 1.19 1.47 - 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.64 0.42 0.21 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.64 2.00 1.96 5.91 1.08 2.95 0.94 2.81 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.966680 0.000000 13.504007 - 1 0 1 0 -1.478190 0.000000 14.225206 - 1 0 0 1 -2.002941 0.000000 24.876593 - - 2 2 0 0 -19.889040 0.000000 14.655008 - 2 1 1 0 -1.438256 0.000000 0.823564 - 2 1 0 1 -1.230186 0.000000 14.883908 - 2 0 2 0 -45.473464 0.000000 388.583488 - 2 0 1 1 -8.470630 0.000000 87.398720 - 2 0 0 2 -23.332628 0.000000 50.782428 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.142503 1.436714 -0.011722 -0.006964 0.017541 -0.009476 - 2 F 0.600709 5.176483 2.185509 0.000836 0.000475 0.001813 - 3 H 0.745553 2.203944 1.671854 0.004968 -0.002238 0.007119 - 4 H 0.780298 1.707574 -1.799397 0.001795 -0.001555 -0.002583 - 5 H -2.168963 1.305461 -0.060357 -0.003250 -0.003366 -0.000100 - 6 Cl 0.564457 -2.717670 0.321485 0.002615 -0.010858 0.003227 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.39 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63984260487825 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13163470 1.30797760 -0.01086776 2.000 - 2 0.95526150 5.05891876 2.73114861 1.720 - 3 0.71891451 2.29260882 1.64309703 1.300 - 4 0.76123455 1.68773373 -1.79929202 1.300 - 5 -2.16773927 1.30085655 -0.06393101 1.300 - 6 0.54548690 -2.56213801 0.33531076 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 164 ) 164 - 2 ( 28, 453 ) 453 - 3 ( 4, 30 ) 30 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 467 ) 467 - number of -cosmo- surface points = 107 - molecular surface = 89.708 angstrom**2 - molecular volume = 55.197 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 309.4s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 309.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.891D+04 #integrals = 1.794D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6465224320 3.16D-02 8.92D-03 303.6 - 2 -595.6466380407 2.31D-03 1.74D-03 303.7 - 3 -595.6466414613 4.87D-04 3.96D-04 303.7 - 4 -595.6466416272 1.04D-04 8.46D-05 303.8 - 5 -595.6466413776 2.00D-05 1.53D-05 303.9 - 6 -595.6466414874 9.61D-07 6.43D-07 304.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6466414874 - (electrostatic) solvation energy = 595.6466414874 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.646641487447 - One-electron energy = -1005.389224206350 - Two-electron energy = 320.616622958538 - Nuclear repulsion energy = 82.662485769898 - COSMO energy = 6.463473990467 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0588 - 2 -25.8349 - 3 -11.2182 - 4 -10.4498 - 5 -7.9134 - 6 -7.9108 - 7 -7.9108 - 8 -1.2622 - 9 -1.0517 - 10 -0.9054 - 11 -0.5971 - 12 -0.5904 - 13 -0.4616 - 14 -0.4245 - 15 -0.4220 - 16 -0.3675 - 17 -0.3654 - 18 -0.3336 - 19 0.1519 - 20 0.3067 - 21 0.3490 - 22 0.4663 - 23 0.7331 - 24 0.8128 - 25 0.8158 - 26 0.8806 - 27 0.9625 - 28 0.9846 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.262150D+00 - MO Center= 5.0D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819442 2 F s 10 -0.251995 2 F s - 11 0.230057 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.051705D+00 - MO Center= 2.0D-01, -8.8D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513089 6 Cl s 34 0.439307 6 Cl s - 26 -0.412258 6 Cl s 6 0.286300 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.053767D-01 - MO Center= -3.0D-02, 3.2D-01, -1.4D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.586829 1 C s 34 -0.311723 6 Cl s - 30 -0.264125 6 Cl s 26 0.222824 6 Cl s - 2 0.191689 1 C s 1 -0.188898 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.970932D-01 - MO Center= -1.8D-01, 6.5D-01, -2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327301 1 C px 7 0.255882 1 C px - 21 0.224581 4 H s 23 -0.219431 5 H s - 5 -0.202892 1 C pz 22 0.172585 4 H s - 24 -0.169630 5 H s 9 -0.159653 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.903990D-01 - MO Center= 7.0D-02, 9.1D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317726 1 C pz 9 0.279052 1 C pz - 19 0.229888 3 H s 3 0.185497 1 C px - 7 0.161999 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.616250D-01 - MO Center= 2.1D-01, -7.0D-01, 1.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.482176 6 Cl py 36 0.409492 6 Cl py - 28 -0.228456 6 Cl py 8 -0.210128 1 C py - 4 -0.184083 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.244876D-01 - MO Center= 2.9D-01, -1.1D+00, 2.3D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.503071 6 Cl pz 37 0.472102 6 Cl pz - 31 0.272114 6 Cl px 35 0.255218 6 Cl px - 29 -0.234682 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.219568D-01 - MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.507007 6 Cl px 35 0.476901 6 Cl px - 33 -0.276534 6 Cl pz 37 -0.260147 6 Cl pz - 27 -0.236361 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.674813D-01 - MO Center= 5.0D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.571446 2 F px 12 0.456072 2 F px - 18 -0.285814 2 F pz 14 -0.228653 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.653783D-01 - MO Center= 5.0D-01, 2.6D+00, 1.4D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.506245 2 F pz 14 0.400469 2 F pz - 16 0.280748 2 F px 17 -0.261617 2 F py - 12 0.222951 2 F px 13 -0.216759 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.336026D-01 - MO Center= 4.3D-01, 2.1D+00, 1.2D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.505338 2 F py 13 0.409530 2 F py - 6 0.303565 1 C s 18 0.245520 2 F pz - 9 0.233917 1 C pz 20 -0.217847 3 H s - 14 0.198069 2 F pz 36 -0.164197 6 Cl py - 5 0.154012 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.518866D-01 - MO Center= 3.5D-02, 1.0D-01, 4.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.840593 1 C py 36 0.629601 6 Cl py - 6 -0.549332 1 C s 4 0.380047 1 C py - 34 0.326483 6 Cl s 32 0.288374 6 Cl py - 30 0.155270 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.066802D-01 - MO Center= -3.7D-01, 7.8D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.002173 1 C s 24 -1.364697 5 H s - 22 -1.334549 4 H s 9 -0.579443 1 C pz - 7 -0.391021 1 C px 20 -0.257851 3 H s - 8 0.223360 1 C py 30 0.155596 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.489760D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.533904 4 H s 24 -1.500056 5 H s - 7 -1.237163 1 C px 9 0.745863 1 C pz - 3 -0.248568 1 C px 8 -0.168137 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.662556D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.188188 3 H s 9 -1.127717 1 C pz - 6 -0.942267 1 C s 7 -0.598622 1 C px - 8 -0.534294 1 C py 15 -0.383773 2 F s - 24 -0.340808 5 H s 17 0.338979 2 F py - 22 -0.336989 4 H s 5 -0.199893 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.331127D-01 - MO Center= 3.5D-01, -1.7D+00, 2.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.703125 6 Cl s 34 -1.668728 6 Cl s - 32 -0.487398 6 Cl py 26 -0.387720 6 Cl s - 36 0.339874 6 Cl py 8 -0.189968 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.128013D-01 - MO Center= 2.6D-01, -1.1D+00, 1.9D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.038063 6 Cl pz 37 -0.944859 6 Cl pz - 31 0.450269 6 Cl px 35 -0.405896 6 Cl px - 29 -0.300757 6 Cl pz 9 -0.287203 1 C pz - 19 0.240619 3 H s 36 -0.231002 6 Cl py - 32 0.213781 6 Cl py 5 0.208852 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.157551D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.034372 6 Cl px 35 -0.942048 6 Cl px - 33 -0.477572 6 Cl pz 37 0.435581 6 Cl pz - 7 -0.329780 1 C px 27 -0.299560 6 Cl px - 23 -0.218293 5 H s 21 0.202191 4 H s - 3 0.197875 1 C px 9 0.162405 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.805567D-01 - MO Center= 1.5D-01, -7.0D-01, 8.2D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.446608 6 Cl py 34 1.167735 6 Cl s - 32 -1.015502 6 Cl py 8 0.918820 1 C py - 30 -0.820796 6 Cl s 4 -0.308830 1 C py - 35 -0.282113 6 Cl px 28 0.280336 6 Cl py - 6 -0.255299 1 C s 21 -0.223724 4 H s - - Vector 27 Occ=0.000000D+00 E= 9.624947D-01 - MO Center= 7.2D-02, 3.8D-01, 1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.264585 1 C px 9 -0.714127 1 C pz - 3 -0.650658 1 C px 35 -0.562958 6 Cl px - 23 0.469144 5 H s 21 -0.452513 4 H s - 31 0.396276 6 Cl px 5 0.365910 1 C pz - 37 0.323085 6 Cl pz 33 -0.228764 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.846227D-01 - MO Center= -1.1D-01, 2.8D-01, -1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.278694 1 C pz 5 -0.708096 1 C pz - 7 0.699671 1 C px 37 -0.571281 6 Cl pz - 3 -0.410293 1 C px 19 -0.403741 3 H s - 33 0.397558 6 Cl pz 35 -0.327631 6 Cl px - 21 0.309857 4 H s 23 0.290973 5 H s - - - center of mass - -------------- - x = 0.50660292 y = 0.39910580 z = 0.91694389 - - moments of inertia (a.u.) - ------------------ - 828.814996250857 -27.037282026197 -23.881065448785 - -27.037282026197 109.710940613944 -207.686131349239 - -23.881065448785 -207.686131349239 751.272370868263 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.62 1.99 0.39 1.47 1.23 1.55 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 + 1 C 6 6.77 1.99 0.40 1.52 1.18 1.69 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.62 0.47 0.15 + 5 H 1 0.60 0.45 0.15 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 Multipole analysis of the density wrt the origin @@ -141990,19 +95419,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.168745 0.000000 16.393232 - 1 0 1 0 -2.128960 0.000000 15.102987 - 1 0 0 1 -2.464626 0.000000 29.995288 + 1 1 0 0 -1.002696 0.000000 11.405604 + 1 0 1 0 -2.477421 0.000000 21.989108 + 1 0 0 1 -3.324372 0.000000 34.412521 - 2 2 0 0 -20.327034 0.000000 19.170548 - 2 1 1 0 -3.239362 0.000000 18.813879 - 2 1 0 1 -2.361482 0.000000 26.548812 - 2 0 2 0 -43.766604 0.000000 361.992862 - 2 0 1 1 -10.968219 0.000000 110.306818 - 2 0 0 2 -25.754346 0.000000 74.985936 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.468973 0.000000 19.385505 + 2 1 1 0 -1.405168 0.000000 -9.374084 + 2 1 0 1 -2.606926 0.000000 28.677809 + 2 0 2 0 -40.655897 0.000000 271.254438 + 2 0 1 1 -10.649080 0.000000 67.659712 + 2 0 0 2 -26.301854 0.000000 104.055657 NWChem Gradients Module ----------------------- @@ -142019,42 +95445,1784 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.131635 1.307978 -0.010868 -0.005719 0.012344 -0.008263 - 2 F 0.955262 5.058919 2.731149 -0.001240 0.003871 -0.001943 - 3 H 0.718915 2.292609 1.643097 0.006183 -0.005387 0.008541 - 4 H 0.761235 1.687734 -1.799292 0.002563 0.001581 -0.001223 - 5 H -2.167739 1.300857 -0.063931 -0.003405 -0.000165 0.001672 - 6 Cl 0.545487 -2.562138 0.335311 0.001618 -0.012243 0.001216 + 1 C -0.627013 0.997819 -1.218715 -0.022565 -0.020104 -0.101740 + 2 F 0.441570 4.728410 2.685525 0.001042 0.001882 0.007255 + 3 H -0.158344 2.586566 -0.072706 -0.023243 -0.025232 -0.022886 + 4 H 0.813159 0.964020 -2.484351 -0.003254 0.020608 0.071655 + 5 H -2.233678 0.726329 -0.106638 0.063858 0.018486 0.048760 + 6 Cl 0.751319 -1.813554 1.189340 -0.015838 0.004359 -0.003044 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.40 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.40 | + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.57237337580762 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58705369 0.93754052 -1.16598243 2.000 + 2 1.10173941 6.07005572 3.36338553 1.720 + 3 -0.29124846 2.78361552 0.08927474 1.300 + 4 0.79412603 0.98945993 -2.67621125 1.300 + 5 -2.67194092 0.71218778 -0.71193659 1.300 + 6 1.00275795 -2.67614585 1.51941343 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 15, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 124 + molecular surface = 118.170 angstrom**2 + molecular volume = 71.965 angstrom**3 + G(cav/disp) = 1.451 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 299.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 299.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5625264210 1.98D-02 6.45D-03 299.4 + 2 -595.5625592516 4.72D-04 2.94D-04 299.5 + 3 -595.5625593049 5.43D-05 4.23D-05 299.7 + 4 -595.5625593063 8.95D-06 6.75D-06 300.0 + 5 -595.5625592987 1.65D-06 1.11D-06 300.1 + 6 -595.5625592984 3.56D-07 2.48D-07 300.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5625592984 + (electrostatic) solvation energy = 595.5625592984 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.562559298434 + One-electron energy = -977.280148340695 + Two-electron energy = 306.756730912163 + Nuclear repulsion energy = 68.629461863226 + COSMO energy = 6.331396266873 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0492 + 2 -25.7704 + 3 -11.3219 + 4 -10.4369 + 5 -7.9001 + 6 -7.8986 + 7 -7.8986 + 8 -1.2080 + 9 -1.0124 + 10 -0.9518 + 11 -0.6764 + 12 -0.5631 + 13 -0.4196 + 14 -0.4146 + 15 -0.4134 + 16 -0.3183 + 17 -0.3182 + 18 -0.3118 + 19 0.0352 + 20 0.2384 + 21 0.2839 + 22 0.3432 + 23 0.7144 + 24 0.8005 + 25 0.8166 + 26 0.8730 + 27 0.9439 + 28 1.0057 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.207969D+00 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840201 2 F s 10 -0.254265 2 F s + 11 0.226305 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.012372D+00 + MO Center= 3.4D-01, -9.7D-01, 4.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.510316 6 Cl s 34 0.466231 6 Cl s + 26 -0.413130 6 Cl s 6 0.284937 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.518332D-01 + MO Center= -1.4D-01, 2.0D-01, -3.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.561238 1 C s 34 -0.278493 6 Cl s + 30 -0.264790 6 Cl s 26 0.222201 6 Cl s + 2 0.206735 1 C s 1 -0.188352 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.763688D-01 + MO Center= -3.3D-01, 4.9D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.342050 1 C px 7 0.285821 1 C px + 5 -0.237088 1 C pz 21 0.237907 4 H s + 23 -0.201425 5 H s 9 -0.195493 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.630846D-01 + MO Center= -3.4D-01, 7.1D-01, -4.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.291607 1 C py 8 0.255537 1 C py + 19 0.245887 3 H s 5 0.230520 1 C pz + 20 0.222630 3 H s 9 0.194205 1 C pz + 3 0.166722 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.196310D-01 + MO Center= 4.0D-01, -1.1D+00, 5.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.443770 6 Cl py 36 0.432374 6 Cl py + 33 -0.227292 6 Cl pz 37 -0.221639 6 Cl pz + 28 -0.211083 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.145901D-01 + MO Center= 5.3D-01, -1.4D+00, 8.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.470559 6 Cl px 35 0.450555 6 Cl px + 33 -0.335649 6 Cl pz 37 -0.321017 6 Cl pz + 27 -0.220595 6 Cl px 29 0.157301 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.133872D-01 + MO Center= 5.2D-01, -1.4D+00, 7.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.383802 6 Cl pz 37 0.367965 6 Cl pz + 31 0.309627 6 Cl px 32 0.299882 6 Cl py + 35 0.296811 6 Cl px 36 0.285193 6 Cl py + 29 -0.180160 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.182600D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.617371 2 F px 12 0.482200 2 F px + 18 -0.151153 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.181885D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.464912 2 F py 18 -0.452905 2 F pz + 13 0.363147 2 F py 14 -0.353747 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.117948D-01 + MO Center= 5.7D-01, 3.2D+00, 1.7D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.432898 2 F pz 17 0.426548 2 F py + 14 0.335944 2 F pz 13 0.331143 2 F py + 20 -0.217750 3 H s 16 0.197504 2 F px + 6 0.157793 1 C s 12 0.153371 2 F px + + Vector 19 Occ=0.000000D+00 E= 3.517500D-02 + MO Center= -1.2D-01, 9.5D-02, -3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.484875 1 C py 9 -0.417193 1 C pz + 6 -0.334654 1 C s 36 0.292341 6 Cl py + 4 0.281278 1 C py 7 -0.269022 1 C px + 5 -0.240512 1 C pz 37 -0.211687 6 Cl pz + 32 0.205179 6 Cl py 3 -0.154890 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.383634D-01 + MO Center= -6.7D-01, 4.3D-01, -7.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.575105 1 C s 24 -1.231981 5 H s + 22 -1.011607 4 H s 9 -0.370196 1 C pz + 7 -0.339250 1 C px + + Vector 21 Occ=0.000000D+00 E= 2.838511D-01 + MO Center= -1.6D-01, 1.3D+00, -3.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.625439 3 H s 6 -1.015624 1 C s + 8 -0.806894 1 C py 9 -0.491818 1 C pz + 4 -0.243560 1 C py 7 -0.235521 1 C px + + Vector 22 Occ=0.000000D+00 E= 3.432180D-01 + MO Center= -3.2D-01, 4.6D-01, -1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.824147 4 H s 24 -1.466310 5 H s + 7 -1.323383 1 C px 9 0.887635 1 C pz + 3 -0.280325 1 C px 6 -0.184089 1 C s + 5 0.182353 1 C pz 20 -0.161466 3 H s + + Vector 23 Occ=0.000000D+00 E= 7.144419D-01 + MO Center= 5.8D-01, -1.6D+00, 8.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.758321 6 Cl s 34 -1.642773 6 Cl s + 26 -0.413360 6 Cl s 32 -0.235792 6 Cl py + 36 0.205644 6 Cl py 4 -0.175477 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.004606D-01 + MO Center= 2.5D-01, -8.5D-01, 3.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.815130 6 Cl pz 37 -0.746679 6 Cl pz + 32 0.525323 6 Cl py 36 -0.464737 6 Cl py + 9 -0.404686 1 C pz 5 0.343706 1 C pz + 31 0.329469 6 Cl px 35 -0.303963 6 Cl px + 8 -0.237541 1 C py 29 -0.237252 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.165542D-01 + MO Center= 4.7D-01, -1.2D+00, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.038445 6 Cl px 35 -0.956533 6 Cl px + 33 -0.518627 6 Cl pz 37 0.483608 6 Cl pz + 7 -0.454683 1 C px 27 -0.301051 6 Cl px + 9 0.271240 1 C pz 22 0.196291 4 H s + 24 -0.195671 5 H s 21 0.192154 4 H s + + Vector 26 Occ=0.000000D+00 E= 8.729963D-01 + MO Center= 1.9D-01, -7.7D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.059182 6 Cl py 32 1.013892 6 Cl py + 9 0.492327 1 C pz 21 0.384376 4 H s + 23 0.351330 5 H s 34 -0.352542 6 Cl s + 30 0.298975 6 Cl s 28 -0.287657 6 Cl py + 35 0.281244 6 Cl px 31 -0.261447 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.438750D-01 + MO Center= -7.1D-03, -3.9D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.716638 6 Cl pz 33 0.690288 6 Cl pz + 9 0.592874 1 C pz 5 -0.581339 1 C pz + 8 0.499712 1 C py 35 -0.440057 6 Cl px + 31 0.421495 6 Cl px 3 -0.391610 1 C px + 7 0.389507 1 C px 19 -0.320350 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.005716D+00 + MO Center= -2.7D-01, 5.2D-01, -6.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.122813 1 C py 4 -0.893619 1 C py + 9 -0.478663 1 C pz 5 0.399626 1 C pz + 7 0.394442 1 C px 19 -0.363745 3 H s + 34 0.352471 6 Cl s 6 0.304266 1 C s + 21 -0.286873 4 H s 32 0.271181 6 Cl py + + + center of mass + -------------- + x = 0.67785775 y = 0.54370280 z = 1.44533353 + + moments of inertia (a.u.) + ------------------ + 1125.482447939087 0.760129844224 -64.049326187243 + 0.760129844224 214.150761467800 -175.418537536468 + -64.049326187243 -175.418537536468 988.479636302852 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.42 1.99 0.41 1.36 1.16 1.50 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.48 + 3 H 1 0.71 0.41 0.30 + 4 H 1 0.63 0.45 0.18 + 5 H 1 0.63 0.42 0.21 + 6 Cl 17 17.66 2.00 1.96 5.91 1.08 2.92 0.95 2.84 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.184020 0.000000 21.271154 + 1 0 1 0 -3.194446 0.000000 19.246528 + 1 0 0 1 -4.953891 0.000000 45.805730 + + 2 2 0 0 -20.146942 0.000000 37.940890 + 2 1 1 0 -5.374311 0.000000 9.338415 + 2 1 0 1 -4.780070 0.000000 63.109404 + 2 0 2 0 -58.455268 0.000000 467.868701 + 2 0 1 1 -18.049496 0.000000 105.153051 + 2 0 0 2 -30.843325 0.000000 156.891773 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587054 0.937541 -1.165982 0.017142 -0.073213 -0.083208 + 2 F 1.101739 6.070056 3.363386 0.004889 0.010057 0.010831 + 3 H -0.291248 2.783616 0.089275 -0.017759 0.047072 0.012269 + 4 H 0.794126 0.989460 -2.676211 0.018052 0.023773 0.002669 + 5 H -2.671941 0.712188 -0.711937 -0.035207 0.027202 0.033583 + 6 Cl 1.002758 -2.676146 1.519413 0.012883 -0.034891 0.023856 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.56255929843394 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.51815968 0.89104353 -1.02959483 2.000 + 2 1.01066831 7.43719119 3.46988423 1.720 + 3 -0.02812618 3.00160407 0.41665774 1.300 + 4 0.75034292 0.99432457 -2.70725057 1.300 + 5 -2.72035711 0.39696019 -1.93184325 1.300 + 6 0.98669708 -3.05260199 1.48999864 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 18, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 18, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 131 + molecular surface = 128.126 angstrom**2 + molecular volume = 77.179 angstrom**3 + G(cav/disp) = 1.501 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 300.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 300.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5033135323 1.17D-02 4.36D-03 300.5 + 2 -595.5033270476 7.58D-04 5.52D-04 300.6 + 3 -595.5033273064 2.19D-04 1.69D-04 300.9 + 4 -595.5033273305 6.60D-05 5.16D-05 301.1 + 5 -595.5033273319 2.00D-05 1.57D-05 301.3 + 6 -595.5033273337 6.05D-06 4.74D-06 301.5 + 7 -595.5033273240 1.83D-06 1.44D-06 301.7 + 8 -595.5033273283 5.75D-07 4.58D-07 301.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5033273283 + (electrostatic) solvation energy = 595.5033273283 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.503327328254 + One-electron energy = -963.718096197523 + Two-electron energy = 300.095077999365 + Nuclear repulsion energy = 62.152392795883 + COSMO energy = 5.967298074021 + + Time for solution = 1.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0532 + 2 -25.7551 + 3 -11.3524 + 4 -10.4406 + 5 -7.9037 + 6 -7.9023 + 7 -7.9023 + 8 -1.1993 + 9 -1.0066 + 10 -0.9247 + 11 -0.5843 + 12 -0.5655 + 13 -0.4186 + 14 -0.4163 + 15 -0.4157 + 16 -0.3086 + 17 -0.3085 + 18 -0.3062 + 19 0.0110 + 20 0.1871 + 21 0.2537 + 22 0.2962 + 23 0.7112 + 24 0.7992 + 25 0.8152 + 26 0.8922 + 27 0.9459 + 28 1.0212 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.199277D+00 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842481 2 F s 10 -0.254354 2 F s + 11 0.224971 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.006638D+00 + MO Center= 4.6D-01, -1.4D+00, 6.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.554945 6 Cl s 34 0.514545 6 Cl s + 26 -0.450529 6 Cl s 6 0.168476 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.247197D-01 + MO Center= -1.7D-01, 3.8D-01, -6.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.618909 1 C s 2 0.215831 1 C s + 1 -0.201690 1 C s 34 -0.168666 6 Cl s + 21 0.164482 4 H s 30 -0.156776 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-5.842912D-01 + MO Center= -4.5D-01, 4.1D-01, -7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.369252 1 C px 7 0.309347 1 C px + 21 0.223446 4 H s 23 -0.197295 5 H s + 24 -0.189924 5 H s 22 0.179062 4 H s + 5 -0.164146 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.655258D-01 + MO Center= -2.4D-01, 8.0D-01, -3.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295409 1 C pz 9 0.272375 1 C pz + 20 0.230778 3 H s 19 0.221498 3 H s + 4 0.220141 1 C py 8 0.216612 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.185852D-01 + MO Center= 4.1D-01, -1.3D+00, 6.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.418486 6 Cl pz 37 0.406141 6 Cl pz + 32 -0.297129 6 Cl py 36 -0.294010 6 Cl py + 29 -0.198023 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.162724D-01 + MO Center= 5.1D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.565509 6 Cl px 35 0.539428 6 Cl px + 27 -0.265008 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.157157D-01 + MO Center= 5.0D-01, -1.5D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.423108 6 Cl py 36 0.406449 6 Cl py + 33 0.375928 6 Cl pz 37 0.355462 6 Cl pz + 28 -0.199205 6 Cl py 29 -0.175304 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.085927D-01 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.606222 2 F px 12 0.470067 2 F px + 17 -0.202882 2 F py 13 -0.157430 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.085493D-01 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.537111 2 F pz 14 0.416473 2 F pz + 17 -0.301832 2 F py 13 -0.234154 2 F py + 16 -0.210572 2 F px 12 -0.163319 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.062252D-01 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.538026 2 F py 13 0.415387 2 F py + 18 0.345208 2 F pz 14 0.266352 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.103775D-02 + MO Center= -1.1D-01, 1.9D-02, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.483636 1 C s 8 -0.469537 1 C py + 9 0.334184 1 C pz 4 -0.292488 1 C py + 36 -0.285715 6 Cl py 5 0.214206 1 C pz + 32 -0.215130 6 Cl py 37 0.179549 6 Cl pz + 20 -0.174496 3 H s 7 0.159198 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.870865D-01 + MO Center= -4.1D-01, 1.0D+00, -2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.099051 1 C s 20 -1.029939 3 H s + 24 -0.709794 5 H s 8 0.531429 1 C py + 7 -0.286703 1 C px 4 0.211329 1 C py + 22 -0.200377 4 H s + + Vector 21 Occ=0.000000D+00 E= 2.536824D-01 + MO Center= -8.9D-01, 5.7D-01, -6.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.284755 5 H s 20 -0.786672 3 H s + 7 0.738891 1 C px 9 0.571604 1 C pz + 8 0.506599 1 C py 6 -0.387869 1 C s + 3 0.243963 1 C px 5 0.185834 1 C pz + 4 0.173812 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.962060D-01 + MO Center= 3.4D-01, 5.2D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.879349 4 H s 6 -1.086247 1 C s + 9 0.841885 1 C pz 7 -0.729488 1 C px + 5 0.212733 1 C pz 3 -0.192911 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.111775D-01 + MO Center= 5.8D-01, -1.8D+00, 8.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.761403 6 Cl s 34 -1.640800 6 Cl s + 26 -0.414863 6 Cl s 32 -0.230048 6 Cl py + 36 0.208595 6 Cl py 4 -0.174746 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.992178D-01 + MO Center= 3.1D-01, -1.1D+00, 4.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.817670 6 Cl px 35 -0.743775 6 Cl px + 33 -0.673713 6 Cl pz 37 0.617654 6 Cl pz + 7 -0.393060 1 C px 9 0.375115 1 C pz + 3 0.309248 1 C px 21 0.298419 4 H s + 5 -0.261195 1 C pz 27 -0.237894 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.152108D-01 + MO Center= 4.5D-01, -1.4D+00, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.717476 6 Cl pz 32 0.671612 6 Cl py + 37 -0.670940 6 Cl pz 31 0.647910 6 Cl px + 36 -0.623818 6 Cl py 35 -0.605803 6 Cl px + 29 -0.207504 6 Cl pz 28 -0.194359 6 Cl py + 9 -0.191027 1 C pz 27 -0.187375 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.921610D-01 + MO Center= 3.9D-01, -1.2D+00, 5.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.969816 6 Cl py 36 -0.971118 6 Cl py + 33 -0.524877 6 Cl pz 37 0.522209 6 Cl pz + 31 -0.403789 6 Cl px 35 0.405539 6 Cl px + 34 -0.351734 6 Cl s 30 0.340580 6 Cl s + 28 -0.276550 6 Cl py 21 0.207183 4 H s + + Vector 27 Occ=0.000000D+00 E= 9.458882D-01 + MO Center= -1.6D-01, -7.3D-02, -6.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.906393 1 C pz 7 0.863037 1 C px + 5 0.574229 1 C pz 3 -0.527159 1 C px + 35 -0.512938 6 Cl px 21 -0.475935 4 H s + 31 0.460291 6 Cl px 37 0.457277 6 Cl pz + 33 -0.438585 6 Cl pz 6 0.258377 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.021210D+00 + MO Center= -3.0D-01, 6.6D-01, -6.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.721472 1 C pz 7 0.708953 1 C px + 8 -0.657730 1 C py 4 0.640318 1 C py + 3 -0.586296 1 C px 34 -0.541409 6 Cl s + 5 -0.501078 1 C pz 30 0.396863 6 Cl s + 23 0.356085 5 H s 36 -0.327157 6 Cl py + + + center of mass + -------------- + x = 0.65911832 y = 0.71993065 z = 1.46998271 + + moments of inertia (a.u.) + ------------------ + 1542.035641157614 1.223200834715 -60.830626662788 + 1.223200834715 216.068555448000 -244.978755108537 + -60.830626662788 -244.978755108537 1395.420699078270 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.35 1.99 0.39 1.25 1.22 1.50 + 2 F 9 9.98 1.98 0.41 2.48 1.61 3.50 + 3 H 1 0.68 0.31 0.36 + 4 H 1 0.67 0.45 0.22 + 5 H 1 0.67 0.36 0.31 + 6 Cl 17 17.65 2.00 1.96 5.91 1.09 2.91 0.95 2.84 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.039068 0.000000 20.762767 + 1 0 1 0 -4.444293 0.000000 24.779637 + 1 0 0 1 -5.294927 0.000000 46.158930 + + 2 2 0 0 -20.481413 0.000000 35.318848 + 2 1 1 0 -5.617938 0.000000 13.256483 + 2 1 0 1 -3.329145 0.000000 62.968318 + 2 0 2 0 -78.187662 0.000000 671.138393 + 2 0 1 1 -23.231566 0.000000 147.220802 + 2 0 0 2 -31.226750 0.000000 163.697721 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.518160 0.891044 -1.029595 0.032991 -0.067347 0.015083 + 2 F 1.010668 7.437191 3.469884 0.000799 0.006292 0.004840 + 3 H -0.028126 3.001604 0.416658 0.022882 0.086515 0.035658 + 4 H 0.750343 0.994325 -2.707251 0.002023 0.019975 -0.028296 + 5 H -2.720357 0.396960 -1.931843 -0.073421 -0.006921 -0.052502 + 6 Cl 0.986697 -3.052602 1.489999 0.014727 -0.038514 0.025217 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.50332732825359 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57712927 0.86682692 -1.20222038 2.000 + 2 1.57455559 8.57216419 4.10840775 1.720 + 3 0.22812496 3.41394404 0.61680714 1.300 + 4 0.75276081 0.99456646 -2.71001100 1.300 + 5 -3.09097198 -0.05888861 -2.34227589 1.300 + 6 1.51451893 -4.01561110 1.74203446 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 143 + molecular surface = 142.642 angstrom**2 + molecular volume = 85.717 angstrom**3 + G(cav/disp) = 1.573 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 302.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 302.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3555140883 1.13D-02 4.10D-03 302.0 + 2 -595.3555274496 4.34D-04 2.23D-04 302.2 + 3 -595.3555275050 7.08D-05 3.28D-05 302.4 + 4 -595.3555275013 1.53D-05 8.06D-06 302.7 + 5 -595.3555275138 3.95D-06 2.56D-06 302.9 + 6 -595.3555274987 1.22D-06 8.39D-07 303.0 + 7 -595.3555275116 4.03D-07 2.68D-07 303.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3555275116 + (electrostatic) solvation energy = 595.3555275116 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.355527511570 + One-electron energy = -944.191287869772 + Two-electron energy = 290.816347870376 + Nuclear repulsion energy = 52.060464462952 + COSMO energy = 5.958948024875 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9964 + 2 -25.7460 + 3 -11.3934 + 4 -10.3851 + 5 -7.8481 + 6 -7.8477 + 7 -7.8476 + 8 -1.1935 + 9 -0.9594 + 10 -0.9298 + 11 -0.5767 + 12 -0.5142 + 13 -0.3795 + 14 -0.3785 + 15 -0.3765 + 16 -0.3025 + 17 -0.3025 + 18 -0.3020 + 19 -0.0286 + 20 0.0667 + 21 0.1605 + 22 0.3017 + 23 0.7107 + 24 0.8264 + 25 0.8311 + 26 0.8531 + 27 0.9016 + 28 0.9922 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193506D+00 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843288 2 F s 10 -0.254358 2 F s + 11 0.224351 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.594437D-01 + MO Center= 7.6D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.547400 6 Cl s 34 0.545135 6 Cl s + 26 -0.455354 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.297952D-01 + MO Center= -7.4D-02, 3.8D-01, -8.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.606188 1 C s 2 0.230930 1 C s + 21 0.209223 4 H s 1 -0.203141 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.766902D-01 + MO Center= -5.7D-01, 4.0D-01, -7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.342683 1 C px 7 0.292262 1 C px + 6 -0.282385 1 C s 21 0.220711 4 H s + 5 -0.215723 1 C pz 24 -0.192635 5 H s + 22 0.167850 4 H s 9 -0.156789 1 C pz + 23 -0.153582 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.142138D-01 + MO Center= -3.1D-01, 7.9D-01, -4.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.287262 1 C pz 5 0.267001 1 C pz + 20 0.255383 3 H s 8 0.245305 1 C py + 4 0.208358 1 C py 19 0.180762 3 H s + 7 0.164382 1 C px 24 -0.154697 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.794520D-01 + MO Center= 8.0D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.502548 6 Cl px 31 0.489313 6 Cl px + 27 -0.232774 6 Cl px 37 -0.216841 6 Cl pz + 33 -0.209818 6 Cl pz 36 0.177930 6 Cl py + 32 0.171244 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.785227D-01 + MO Center= 8.0D-01, -2.1D+00, 9.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.526054 6 Cl pz 33 0.510734 6 Cl pz + 29 -0.243177 6 Cl pz 35 0.175473 6 Cl px + 31 0.169306 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.764820D-01 + MO Center= 7.6D-01, -2.0D+00, 8.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.519081 6 Cl py 32 0.497900 6 Cl py + 28 -0.237857 6 Cl py 35 -0.215388 6 Cl px + 31 -0.206532 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.024608D-01 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.530014 2 F px 12 0.409496 2 F px + 17 -0.294977 2 F py 18 0.239417 2 F pz + 13 -0.227908 2 F py 14 0.184974 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.024585D-01 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.493600 2 F pz 14 0.381361 2 F pz + 16 -0.354551 2 F px 12 -0.273933 2 F px + 17 -0.236428 2 F py 13 -0.182673 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.019714D-01 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.531099 2 F py 13 0.410002 2 F py + 18 0.352369 2 F pz 14 0.272016 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.858302D-02 + MO Center= -2.8D-01, 4.3D-01, -3.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.444744 1 C s 8 -0.376462 1 C py + 20 -0.349033 3 H s 9 0.324012 1 C pz + 24 -0.272314 5 H s 4 -0.248794 1 C py + 5 0.229716 1 C pz + + Vector 20 Occ=0.000000D+00 E= 6.667401D-02 + MO Center= -3.5D-01, 9.7D-01, -3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.687416 3 H s 6 -0.526452 1 C s + 8 -0.491829 1 C py 24 0.427115 5 H s + 4 -0.276120 1 C py 7 0.264775 1 C px + 19 0.181713 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.604806D-01 + MO Center= -9.4D-01, 4.2D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.963854 5 H s 7 0.541418 1 C px + 20 -0.540520 3 H s 9 0.433780 1 C pz + 8 0.388757 1 C py 6 -0.301896 1 C s + 3 0.258647 1 C px 5 0.198168 1 C pz + 4 0.192406 1 C py 23 0.164844 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.017317D-01 + MO Center= 4.2D-01, 5.2D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.029868 4 H s 6 -1.312782 1 C s + 9 0.810221 1 C pz 7 -0.759429 1 C px + 3 -0.198439 1 C px 5 0.193009 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.107384D-01 + MO Center= 6.7D-01, -1.8D+00, 7.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.732058 6 Cl s 34 -1.589718 6 Cl s + 26 -0.415437 6 Cl s 4 -0.279555 1 C py + 5 0.181665 1 C pz + + Vector 24 Occ=0.000000D+00 E= 8.263962D-01 + MO Center= 3.7D-01, -1.2D+00, 4.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.802478 6 Cl pz 37 -0.725082 6 Cl pz + 7 0.591077 1 C px 9 -0.485018 1 C pz + 3 -0.394852 1 C px 32 -0.384121 6 Cl py + 21 -0.378248 4 H s 31 -0.377737 6 Cl px + 35 0.348267 6 Cl px 36 0.340181 6 Cl py + + Vector 25 Occ=0.000000D+00 E= 8.310654D-01 + MO Center= 5.6D-01, -1.5D+00, 5.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -0.736235 6 Cl py 31 0.669492 6 Cl px + 36 0.650655 6 Cl py 35 -0.602683 6 Cl px + 9 0.465216 1 C pz 5 -0.442112 1 C pz + 30 0.377845 6 Cl s 34 -0.369125 6 Cl s + 4 0.335664 1 C py 8 -0.232287 1 C py + + Vector 26 Occ=0.000000D+00 E= 8.531496D-01 + MO Center= 7.6D-01, -2.0D+00, 8.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.735706 6 Cl px 32 0.711276 6 Cl py + 35 -0.684983 6 Cl px 33 0.660140 6 Cl pz + 36 -0.661427 6 Cl py 37 -0.614562 6 Cl pz + 27 -0.213310 6 Cl px 28 -0.206278 6 Cl py + 29 -0.191398 6 Cl pz 9 -0.154013 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.016247D-01 + MO Center= 1.3D-01, -6.7D-01, 9.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.823516 1 C pz 7 -0.717901 1 C px + 31 -0.586636 6 Cl px 33 0.570099 6 Cl pz + 35 0.568459 6 Cl px 37 -0.546841 6 Cl pz + 5 -0.484335 1 C pz 21 0.458178 4 H s + 3 0.398399 1 C px 6 -0.304238 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.921989D-01 + MO Center= -4.0D-01, 5.5D-01, -5.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.893685 5 H s 20 -0.850855 3 H s + 7 0.846069 1 C px 8 0.822773 1 C py + 9 0.643651 1 C pz 4 -0.581625 1 C py + 3 -0.557458 1 C px 5 -0.470534 1 C pz + 19 0.437159 3 H s 23 -0.410655 5 H s + + + center of mass + -------------- + x = 1.07004055 y = 0.53951720 z = 1.74042647 + + moments of inertia (a.u.) + ------------------ + 2210.072491056053 0.351770797054 -100.384097505780 + 0.351770797054 311.040801749890 -346.723726131766 + -100.384097505780 -346.723726131766 2024.166886738546 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.22 1.99 0.42 1.14 1.27 1.41 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.59 0.20 0.39 + 4 H 1 0.65 0.48 0.17 + 5 H 1 0.61 0.25 0.37 + 6 Cl 17 17.92 2.00 1.96 5.91 1.05 2.92 0.99 3.09 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.552057 0.000000 34.344960 + 1 0 1 0 -3.520707 0.000000 18.434672 + 1 0 0 1 -6.983179 0.000000 54.941454 + + 2 2 0 0 -22.412475 0.000000 73.478343 + 2 1 1 0 -7.287906 0.000000 16.794791 + 2 1 0 1 -6.537188 0.000000 112.575746 + 2 0 2 0 -103.930479 0.000000 952.621220 + 2 0 1 1 -28.805448 0.000000 191.336543 + 2 0 0 2 -36.663090 0.000000 225.383627 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.577129 0.866827 -1.202220 0.071961 -0.081767 -0.012748 + 2 F 1.574556 8.572164 4.108408 0.000321 0.001172 0.000776 + 3 H 0.228125 3.413944 0.616807 0.028937 0.084223 0.040241 + 4 H 0.752761 0.994566 -2.710011 -0.017012 0.016916 0.004240 + 5 H -3.090972 -0.058889 -2.342276 -0.083777 -0.022569 -0.053610 + 6 Cl 1.514519 -4.015611 1.742034 -0.000430 0.002025 0.021101 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.35552751156956 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.54325957 0.77258515 -1.22208821 2.000 + 2 1.92265198 9.82554154 4.90603000 1.720 + 3 0.37187539 3.79434388 0.94184580 1.300 + 4 0.75003770 0.99512743 -2.71813012 1.300 + 5 -3.40125265 -0.07803832 -2.84195910 1.300 + 6 1.99377517 -4.95813467 2.43634908 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 151 + molecular surface = 153.536 angstrom**2 + molecular volume = 91.975 angstrom**3 + G(cav/disp) = 1.628 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 303.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 303.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2395950505 1.02D-02 4.27D-03 303.4 + 2 -595.2396083823 2.77D-04 1.44D-04 303.6 + 3 -595.2396084149 9.21D-05 6.87D-05 303.9 + 4 -595.2396084165 4.38D-05 3.45D-05 304.2 + 5 -595.2396084236 2.18D-05 1.73D-05 304.4 + 6 -595.2396084080 5.69D-07 3.25D-07 304.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2396084080 + (electrostatic) solvation energy = 595.2396084080 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.239608407954 + One-electron energy = -929.704578782333 + Two-electron energy = 283.824441622694 + Nuclear repulsion energy = 44.586617401359 + COSMO energy = 6.053911350326 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9802 + 2 -25.7448 + 3 -11.3807 + 4 -10.3696 + 5 -7.8325 + 6 -7.8325 + 7 -7.8325 + 8 -1.1928 + 9 -0.9475 + 10 -0.9155 + 11 -0.5387 + 12 -0.4481 + 13 -0.3696 + 14 -0.3694 + 15 -0.3685 + 16 -0.3017 + 17 -0.3017 + 18 -0.3017 + 19 -0.0633 + 20 0.0392 + 21 0.0947 + 22 0.3098 + 23 0.7231 + 24 0.8307 + 25 0.8560 + 26 0.8649 + 27 0.8855 + 28 0.9865 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192809D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843395 2 F s 10 -0.254353 2 F s + 11 0.224248 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.474567D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.563763 6 Cl s 30 0.554850 6 Cl s + 26 -0.464987 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.154975D-01 + MO Center= -4.5D-02, 4.6D-01, -9.6D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.600588 1 C s 2 0.238464 1 C s + 21 0.232244 4 H s 1 -0.205006 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.386812D-01 + MO Center= -5.3D-01, 4.2D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.400751 1 C s 3 -0.307590 1 C px + 7 -0.264307 1 C px 5 0.259713 1 C pz + 21 -0.217839 4 H s 9 0.200848 1 C pz + 24 0.182245 5 H s 22 -0.180472 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.480815D-01 + MO Center= -4.4D-01, 6.9D-01, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.294562 1 C pz 20 0.268403 3 H s + 5 0.243781 1 C pz 24 -0.244508 5 H s + 8 0.224511 1 C py 7 0.211410 1 C px + 4 0.172891 1 C py 3 0.159520 1 C px + 19 0.152203 3 H s 23 -0.151443 5 H s + + Vector 13 Occ=2.000000D+00 E=-3.695731D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.433108 6 Cl pz 33 0.411454 6 Cl pz + 35 -0.387054 6 Cl px 31 -0.368481 6 Cl px + 29 -0.196796 6 Cl pz 27 0.176159 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.694159D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.351683 6 Cl py 32 0.334782 6 Cl py + 35 0.331783 6 Cl px 37 0.323028 6 Cl pz + 31 0.315791 6 Cl px 33 0.307454 6 Cl pz + 28 -0.160052 6 Cl py 27 -0.150978 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.684811D-01 + MO Center= 1.0D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.461025 6 Cl py 32 0.436921 6 Cl py + 35 -0.279489 6 Cl px 31 -0.265488 6 Cl px + 37 -0.215256 6 Cl pz 28 -0.209100 6 Cl py + 33 -0.203236 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.016978D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.409516 2 F pz 16 0.379824 2 F px + 17 -0.336877 2 F py 14 0.316209 2 F pz + 12 0.293283 2 F px 13 -0.260123 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.016975D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.516852 2 F px 12 0.399090 2 F px + 18 -0.378543 2 F pz 14 -0.292295 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.016634D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.544910 2 F py 13 0.420727 2 F py + 18 0.338305 2 F pz 14 0.261205 2 F pz + + Vector 19 Occ=0.000000D+00 E=-6.332691D-02 + MO Center= -3.6D-01, 9.3D-01, -2.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.529349 3 H s 6 -0.429697 1 C s + 24 0.372682 5 H s 9 -0.225593 1 C pz + 8 0.221938 1 C py 19 0.209144 3 H s + 5 -0.185118 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.917376D-02 + MO Center= -2.3D-01, 7.3D-01, -4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.609825 1 C py 20 -0.452559 3 H s + 4 0.364928 1 C py 7 -0.247461 1 C px + 24 -0.176976 5 H s 6 0.172941 1 C s + + Vector 21 Occ=0.000000D+00 E= 9.466426D-02 + MO Center= -9.7D-01, 3.7D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.778066 5 H s 7 0.471904 1 C px + 9 0.381526 1 C pz 20 -0.369862 3 H s + 3 0.277150 1 C px 8 0.222263 1 C py + 5 0.214107 1 C pz 6 -0.213011 1 C s + 23 0.193400 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.097824D-01 + MO Center= 4.3D-01, 5.3D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.074783 4 H s 6 -1.372565 1 C s + 9 0.830178 1 C pz 7 -0.727449 1 C px + 5 0.197823 1 C pz 3 -0.191899 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.231447D-01 + MO Center= 9.7D-01, -2.4D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.806500 6 Cl s 34 -1.663921 6 Cl s + 26 -0.431911 6 Cl s 4 -0.185148 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.307469D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.820715 6 Cl py 36 -0.743174 6 Cl py + 33 -0.494609 6 Cl pz 37 0.447684 6 Cl pz + 4 -0.428212 1 C py 31 -0.386623 6 Cl px + 35 0.350235 6 Cl px 30 -0.339557 6 Cl s + 5 0.329912 1 C pz 8 0.327644 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.559905D-01 + MO Center= 6.0D-01, -1.6D+00, 6.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.728572 6 Cl px 33 -0.712976 6 Cl pz + 35 -0.673482 6 Cl px 37 0.659316 6 Cl pz + 7 -0.572335 1 C px 9 0.553246 1 C pz + 21 0.357719 4 H s 3 0.352915 1 C px + 5 -0.294731 1 C pz 6 -0.276588 1 C s + + Vector 26 Occ=0.000000D+00 E= 8.649362D-01 + MO Center= 1.0D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.753424 6 Cl py 33 0.710455 6 Cl pz + 36 -0.700172 6 Cl py 31 0.686762 6 Cl px + 37 -0.660204 6 Cl pz 35 -0.638189 6 Cl px + 28 -0.218619 6 Cl py 29 -0.206154 6 Cl pz + 27 -0.199279 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.855467D-01 + MO Center= 1.4D-01, -6.5D-01, 7.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.812694 1 C pz 7 0.807636 1 C px + 31 0.590568 6 Cl px 35 -0.555437 6 Cl px + 21 -0.509811 4 H s 3 -0.477437 1 C px + 5 0.435315 1 C pz 33 -0.415138 6 Cl pz + 6 0.388689 1 C s 37 0.389786 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.865129D-01 + MO Center= 6.8D-02, -4.2D-01, -1.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.816873 1 C py 8 -0.779212 1 C py + 32 0.514371 6 Cl py 36 -0.513480 6 Cl py + 33 -0.352113 6 Cl pz 37 0.351242 6 Cl pz + 3 -0.335571 1 C px 7 0.305433 1 C px + 30 0.289290 6 Cl s 9 0.281584 1 C pz + + + center of mass + -------------- + x = 1.41223398 y = 0.39583035 z = 2.30586946 + + moments of inertia (a.u.) + ------------------ + 3038.058165188901 27.941600082297 -140.410259374996 + 27.941600082297 419.965786720067 -420.190638746204 + -140.410259374996 -420.190638746204 2793.186128544215 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.33 1.36 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.52 0.15 0.37 + 4 H 1 0.67 0.50 0.18 + 5 H 1 0.63 0.20 0.44 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.15 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.472790 0.000000 45.659149 + 1 0 1 0 -3.093466 0.000000 13.488528 + 1 0 0 1 -8.634550 0.000000 73.621432 + + 2 2 0 0 -24.881875 0.000000 114.886840 + 2 1 1 0 -8.149962 0.000000 1.872522 + 2 1 0 1 -10.825598 0.000000 179.432581 + 2 0 2 0 -134.331606 0.000000 1305.758830 + 2 0 1 1 -35.289161 0.000000 223.909498 + 2 0 0 2 -45.943251 0.000000 342.843753 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.543260 0.772585 -1.222088 0.080049 -0.066720 0.003587 + 2 F 1.922652 9.825542 4.906030 0.000046 0.000140 0.000121 + 3 H 0.371875 3.794344 0.941846 0.019015 0.067319 0.032071 + 4 H 0.750038 0.995127 -2.718130 -0.025324 0.014144 0.015294 + 5 H -3.401253 -0.078038 -2.841959 -0.074824 -0.012280 -0.053102 + 6 Cl 1.993775 -4.958135 2.436349 0.001038 -0.002605 0.002028 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 7 - neb: final energy -595.64664148744691 + neb: final energy -595.23960840795439 neb: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53715843 0.75618493 -1.22355733 2.000 + 2 2.32822584 11.06889990 5.72367198 1.720 + 3 0.50283606 4.20650762 1.21477702 1.300 + 4 0.69884631 1.03589319 -2.82621668 1.300 + 5 -3.72665466 -0.19142440 -3.38018935 1.300 + 6 2.38826781 -5.88201045 3.11585698 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 24, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 156 + molecular surface = 162.735 angstrom**2 + molecular volume = 97.344 angstrom**3 + G(cav/disp) = 1.674 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -142063,31 +97231,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12598264 1.26923851 -0.00633632 2.000 - 2 1.35895168 4.83889539 3.33372154 1.720 - 3 0.70481360 2.31296583 1.62633050 1.300 - 4 0.74714904 1.68292588 -1.79787092 1.300 - 5 -2.16021151 1.29924634 -0.07619770 1.300 - 6 0.56173916 -2.44018062 0.38294742 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 181 ) 181 - 2 ( 29, 474 ) 474 - 3 ( 3, 10 ) 10 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 108 - molecular surface = 91.270 angstrom**2 - molecular volume = 56.273 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -142123,7 +97266,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 310.4s + Forming initial guess at 304.9s Loading old vectors from job with title : @@ -142131,7 +97274,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 310.4s + Starting SCF solution at 304.9s @@ -142145,288 +97288,272 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.863D+04 #integrals = 1.794D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6514371838 1.54D-02 5.24D-03 304.6 - 2 -595.6514654396 8.93D-04 7.42D-04 304.7 - 3 -595.6514657358 1.86D-04 1.58D-04 304.8 - 4 -595.6514661577 3.74D-05 3.14D-05 304.9 - 5 -595.6514656784 7.00D-06 3.83D-06 305.0 - 6 -595.6514658714 1.85D-06 1.07D-06 305.0 - 7 -595.6514658793 1.63D-07 9.42D-08 305.1 + 1 -595.1532865759 4.36D-03 1.45D-03 304.9 + 2 -595.1532908097 2.14D-04 1.22D-04 305.1 + 3 -595.1532908213 5.99D-05 3.82D-05 305.4 + 4 -595.1532908258 2.74D-05 1.78D-05 305.7 + 5 -595.1532908182 1.33D-05 1.19D-05 305.9 + 6 -595.1532908132 5.78D-06 4.56D-06 306.2 + 7 -595.1532908393 2.52D-06 1.97D-06 306.4 + 8 -595.1532908165 1.32D-06 7.27D-07 306.5 + 9 -595.1532908157 6.30D-07 5.33D-07 306.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6514658793 - (electrostatic) solvation energy = 595.6514658793 (******** kcal/mol) + sol phase energy = -595.1532908157 + (electrostatic) solvation energy = 595.1532908157 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.651465879258 - One-electron energy = -1006.122345769566 - Two-electron energy = 320.927781963040 - Nuclear repulsion energy = 83.071945807171 - COSMO energy = 6.471152120096 + Total SCF energy = -595.153290815674 + One-electron energy = -918.762509807406 + Two-electron energy = 278.502074539199 + Nuclear repulsion energy = 38.979173491899 + COSMO energy = 6.127970960634 - Time for solution = 0.6s + Time for solution = 1.8s Final eigenvalues ----------------- 1 - 1 -104.0695 - 2 -25.8256 - 3 -11.2131 - 4 -10.4615 - 5 -7.9252 - 6 -7.9222 - 7 -7.9222 - 8 -1.2516 - 9 -1.0702 - 10 -0.9033 - 11 -0.5958 - 12 -0.5879 - 13 -0.4760 - 14 -0.4307 - 15 -0.4283 - 16 -0.3593 - 17 -0.3587 - 18 -0.3323 - 19 0.1631 - 20 0.3094 - 21 0.3475 - 22 0.4817 - 23 0.7320 - 24 0.8104 - 25 0.8126 - 26 0.8697 - 27 0.9602 - 28 0.9854 + 1 -103.9780 + 2 -25.7450 + 3 -11.3612 + 4 -10.3675 + 5 -7.8305 + 6 -7.8304 + 7 -7.8304 + 8 -1.1931 + 9 -0.9463 + 10 -0.8902 + 11 -0.5069 + 12 -0.3884 + 13 -0.3684 + 14 -0.3684 + 15 -0.3684 + 16 -0.3020 + 17 -0.3020 + 18 -0.3020 + 19 -0.0932 + 20 0.0384 + 21 0.0491 + 22 0.3059 + 23 0.7294 + 24 0.8579 + 25 0.8664 + 26 0.8667 + 27 0.9023 + 28 0.9527 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.251611D+00 - MO Center= 7.1D-01, 2.5D+00, 1.8D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.193090D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.821137 2 F s 10 -0.252396 2 F s - 11 0.230274 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-1.070222D+00 - MO Center= 2.0D-01, -8.1D-01, 1.4D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.463070D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.512899 6 Cl s 34 0.424938 6 Cl s - 26 -0.409857 6 Cl s 6 0.297945 1 C s + 34 0.565218 6 Cl s 30 0.554662 6 Cl s + 26 -0.465346 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.032559D-01 - MO Center= -2.4D-02, 3.0D-01, -6.5D-03, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.902222D-01 + MO Center= -3.7D-02, 4.6D-01, -9.9D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.594256 1 C s 34 -0.321327 6 Cl s - 30 -0.272451 6 Cl s 26 0.227579 6 Cl s - 1 -0.187473 1 C s 2 0.185377 1 C s + 6 0.597946 1 C s 2 0.241049 1 C s + 21 0.231589 4 H s 1 -0.204808 1 C s - Vector 11 Occ=2.000000D+00 E=-5.957558D-01 - MO Center= -1.7D-01, 6.0D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.069173D-01 + MO Center= -4.2D-01, 4.4D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.326261 1 C px 7 0.261538 1 C px - 21 0.217318 4 H s 23 -0.217372 5 H s - 5 -0.192371 1 C pz 22 0.167023 4 H s - 24 -0.167613 5 H s 9 -0.154523 1 C pz + 6 0.471558 1 C s 5 0.312327 1 C pz + 3 -0.261749 1 C px 9 0.260078 1 C pz + 7 -0.224733 1 C px 21 -0.217745 4 H s + 22 -0.200394 4 H s - Vector 12 Occ=2.000000D+00 E=-5.879110D-01 - MO Center= 8.5D-02, 8.1D-01, 2.8D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-3.884392D-01 + MO Center= -6.7D-01, 5.8D-01, -7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.319195 1 C pz 9 0.286941 1 C pz - 19 0.227064 3 H s 3 0.175411 1 C px - 7 0.156959 1 C px + 24 0.349957 5 H s 9 -0.264738 1 C pz + 20 -0.263544 3 H s 7 -0.255641 1 C px + 8 -0.211038 1 C py 5 -0.195079 1 C pz + 3 -0.188042 1 C px 23 0.168399 5 H s + 4 -0.151466 1 C py - Vector 13 Occ=2.000000D+00 E=-4.759864D-01 - MO Center= 2.0D-01, -7.1D-01, 1.7D-01, r^2= 2.4D+00 + Vector 13 Occ=2.000000D+00 E=-3.684288D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.485360 6 Cl py 36 0.389850 6 Cl py - 28 -0.229194 6 Cl py 8 -0.224056 1 C py - 4 -0.208958 1 C py + 35 0.465797 6 Cl px 31 0.441737 6 Cl px + 37 -0.347586 6 Cl pz 33 -0.329636 6 Cl pz + 27 -0.211362 6 Cl px 29 0.157723 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.307279D-01 - MO Center= 3.0D-01, -1.0D+00, 2.7D-01, r^2= 2.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.684164D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.501150 6 Cl pz 37 0.463210 6 Cl pz - 31 0.272471 6 Cl px 35 0.251649 6 Cl px - 29 -0.232829 6 Cl pz + 37 0.408058 6 Cl pz 33 0.386934 6 Cl pz + 35 0.326614 6 Cl px 31 0.309719 6 Cl px + 36 0.257184 6 Cl py 32 0.244030 6 Cl py + 29 -0.185145 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.283334D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.683732D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.505076 6 Cl px 35 0.468271 6 Cl px - 33 -0.280890 6 Cl pz 37 -0.260439 6 Cl pz - 27 -0.234532 6 Cl px + 36 0.520858 6 Cl py 32 0.493598 6 Cl py + 28 -0.236214 6 Cl py 37 -0.228197 6 Cl pz + 33 -0.216126 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.592542D-01 - MO Center= 7.2D-01, 2.6D+00, 1.8D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.019809D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.583638 2 F px 12 0.464790 2 F px - 18 -0.268368 2 F pz 14 -0.214245 2 F pz + 17 0.490143 2 F py 18 0.388849 2 F pz + 13 0.378444 2 F py 14 0.300235 2 F pz + 16 0.184473 2 F px - Vector 17 Occ=2.000000D+00 E=-3.586791D-01 - MO Center= 7.2D-01, 2.5D+00, 1.8D+00, r^2= 4.7D-01 + Vector 17 Occ=2.000000D+00 E=-3.019739D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.461812 2 F pz 17 -0.379971 2 F py - 14 0.365128 2 F pz 13 -0.306353 2 F py - 16 0.233074 2 F px 12 0.184479 2 F px + 18 0.522458 2 F pz 14 0.403402 2 F pz + 17 -0.347202 2 F py 13 -0.268083 2 F py + 16 -0.178772 2 F px - Vector 18 Occ=2.000000D+00 E=-3.323268D-01 - MO Center= 6.2D-01, 2.2D+00, 1.5D+00, r^2= 1.9D+00 + Vector 18 Occ=2.000000D+00 E=-3.019737D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.452409 2 F py 13 0.370022 2 F py - 18 0.322579 2 F pz 6 0.320973 1 C s - 20 -0.277404 3 H s 14 0.264168 2 F pz - 9 0.237485 1 C pz + 16 0.599568 2 F px 12 0.462940 2 F px + 17 -0.254329 2 F py 13 -0.196373 2 F py - Vector 19 Occ=0.000000D+00 E= 1.631188D-01 - MO Center= 5.6D-02, -6.0D-03, 6.1D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-9.315720D-02 + MO Center= -3.9D-01, 1.3D+00, -1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.872519 1 C py 36 0.721465 6 Cl py - 6 -0.700827 1 C s 34 0.417746 6 Cl s - 4 0.355976 1 C py 32 0.299476 6 Cl py - 30 0.153386 6 Cl s + 20 0.589635 3 H s 24 0.406998 5 H s + 6 -0.310808 1 C s 19 0.249637 3 H s + 23 0.154145 5 H s - Vector 20 Occ=0.000000D+00 E= 3.094281D-01 - MO Center= -3.7D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.841841D-02 + MO Center= -2.3D-01, 6.5D-01, -4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.964611 1 C s 24 -1.375226 5 H s - 22 -1.351460 4 H s 9 -0.629437 1 C pz - 7 -0.420430 1 C px 8 0.258323 1 C py - 20 -0.194121 3 H s 30 0.169795 6 Cl s + 8 0.660531 1 C py 4 0.404577 1 C py + 20 -0.365535 3 H s - Vector 21 Occ=0.000000D+00 E= 3.474737D-01 - MO Center= -3.4D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 4.909571D-02 + MO Center= -9.1D-01, 3.2D-01, -1.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.523174 4 H s 24 -1.499502 5 H s - 7 -1.238425 1 C px 9 0.742559 1 C pz - 3 -0.245643 1 C px 8 -0.168174 1 C py + 24 0.617008 5 H s 7 0.490599 1 C px + 9 0.351645 1 C pz 3 0.314885 1 C px + 20 -0.229029 3 H s 5 0.220944 1 C pz + 23 0.189027 5 H s - Vector 22 Occ=0.000000D+00 E= 4.816875D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.058755D-01 + MO Center= 3.8D-01, 5.5D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.135656 3 H s 9 -1.094874 1 C pz - 6 -0.954122 1 C s 7 -0.576502 1 C px - 8 -0.557359 1 C py 15 -0.361807 2 F s - 17 0.299008 2 F py 24 -0.300114 5 H s - 22 -0.296608 4 H s 5 -0.203766 1 C pz + 22 1.983360 4 H s 6 -1.293563 1 C s + 9 0.843779 1 C pz 7 -0.649090 1 C px + 5 0.218404 1 C pz 3 -0.180078 1 C px + 8 -0.155869 1 C py - Vector 23 Occ=0.000000D+00 E= 7.319637D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.293940D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.697506 6 Cl s 34 -1.699184 6 Cl s - 32 -0.504018 6 Cl py 26 -0.381854 6 Cl s - 36 0.320220 6 Cl py 8 -0.240819 1 C py - 28 0.152347 6 Cl py + 30 1.857436 6 Cl s 34 -1.712931 6 Cl s + 26 -0.443461 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.104464D-01 - MO Center= 2.8D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.579456D-01 + MO Center= 1.1D+00, -2.7D+00, 1.4D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.046620 6 Cl pz 37 -0.961803 6 Cl pz - 31 0.447426 6 Cl px 35 -0.405770 6 Cl px - 29 -0.302263 6 Cl pz 36 -0.283158 6 Cl py - 32 0.256945 6 Cl py 19 0.226792 3 H s - 9 -0.224153 1 C pz 5 0.179891 1 C pz + 32 0.924076 6 Cl py 36 -0.854484 6 Cl py + 33 -0.565711 6 Cl pz 37 0.523089 6 Cl pz + 31 -0.447370 6 Cl px 35 0.413696 6 Cl px + 4 -0.273867 1 C py 28 -0.268565 6 Cl py + 9 -0.250999 1 C pz 8 0.224952 1 C py - Vector 25 Occ=0.000000D+00 E= 8.125982D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.664007D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.045881 6 Cl px 35 -0.961286 6 Cl px - 33 -0.483812 6 Cl pz 37 0.445657 6 Cl pz - 27 -0.301991 6 Cl px 7 -0.270591 1 C px - 23 -0.204864 5 H s 21 0.189635 4 H s - 3 0.175465 1 C px 32 0.159716 6 Cl py + 31 0.929760 6 Cl px 35 -0.863695 6 Cl px + 33 -0.824481 6 Cl pz 37 0.765892 6 Cl pz + 27 -0.269828 6 Cl px 29 0.239275 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.696786D-01 - MO Center= 1.7D-01, -7.3D-01, 1.1D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.666729D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.504855 6 Cl py 34 1.294018 6 Cl s - 32 -1.002923 6 Cl py 8 0.984725 1 C py - 30 -0.865946 6 Cl s 35 -0.333458 6 Cl px - 6 -0.323030 1 C s 4 -0.311142 1 C py - 28 0.277445 6 Cl py 31 0.239657 6 Cl px + 32 0.766848 6 Cl py 33 0.719640 6 Cl pz + 36 -0.712455 6 Cl py 31 0.672544 6 Cl px + 37 -0.668594 6 Cl pz 35 -0.624838 6 Cl px + 28 -0.222539 6 Cl py 29 -0.208840 6 Cl pz + 27 -0.195173 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.602265D-01 - MO Center= 6.4D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.023189D-01 + MO Center= -3.0D-01, 2.6D-01, -4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.265159 1 C px 9 -0.724478 1 C pz - 3 -0.655495 1 C px 35 -0.552892 6 Cl px - 23 0.477236 5 H s 21 -0.463403 4 H s - 5 0.373684 1 C pz 31 0.359398 6 Cl px - 37 0.321257 6 Cl pz 33 -0.210210 6 Cl pz + 9 0.998410 1 C pz 7 -0.903232 1 C px + 21 0.596531 4 H s 3 0.582120 1 C px + 5 -0.567839 1 C pz 6 -0.420971 1 C s + 22 0.278744 4 H s 32 0.166257 6 Cl py + 31 -0.163101 6 Cl px 36 -0.157267 6 Cl py - Vector 28 Occ=0.000000D+00 E= 9.854130D-01 - MO Center= -1.1D-01, 3.4D-01, -1.5D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.526845D-01 + MO Center= -1.3D-01, 5.4D-02, -4.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.302315 1 C pz 7 0.726389 1 C px - 5 -0.719119 1 C pz 37 -0.547996 6 Cl pz - 3 -0.419310 1 C px 19 -0.399324 3 H s - 33 0.348374 6 Cl pz 21 0.325664 4 H s - 23 0.311910 5 H s 35 -0.309022 6 Cl px + 4 0.916992 1 C py 8 -0.795690 1 C py + 3 -0.439431 1 C px 7 0.405442 1 C px + 32 0.285954 6 Cl py 36 -0.276790 6 Cl py + 5 -0.247519 1 C pz 9 0.209509 1 C pz + 33 -0.199892 6 Cl pz 37 0.193453 6 Cl pz center of mass -------------- - x = 0.62668855 y = 0.39379779 z = 1.10740819 + x = 1.72134607 y = 0.27205057 z = 2.86973602 moments of inertia (a.u.) ------------------ - 809.240516768801 -58.133423830031 -45.689439020277 - -58.133423830031 162.574442591499 -244.255171003041 - -45.689439020277 -244.255171003041 696.628397728975 + 3991.000668576808 35.232030832964 -191.799800732635 + 35.232030832964 548.969105384972 -500.633903430608 + -191.799800732635 -500.633903430608 3674.479406087595 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.24 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.37 2.00 1.96 5.91 1.10 2.97 0.90 2.54 + 1 C 6 6.17 1.99 0.45 1.03 1.38 1.32 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.49 0.21 + 5 H 1 0.70 0.18 0.52 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -142435,19 +97562,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.492614 0.000000 20.315986 - 1 0 1 0 -2.362909 0.000000 14.977557 - 1 0 0 1 -3.030824 0.000000 36.227844 + 1 1 0 0 -5.100053 0.000000 55.806663 + 1 0 1 0 -2.746277 0.000000 9.214007 + 1 0 0 1 -9.974167 0.000000 92.149644 - 2 2 0 0 -21.094184 0.000000 27.801850 - 2 1 1 0 -4.905981 0.000000 35.001307 - 2 1 0 1 -4.045211 0.000000 44.402655 - 2 0 2 0 -41.621304 0.000000 331.496252 - 2 0 1 1 -13.184388 0.000000 129.886643 - 2 0 0 2 -28.964341 0.000000 108.399660 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -28.314647 0.000000 162.111134 + 2 1 1 0 -10.216465 0.000000 -5.759448 + 2 1 0 1 -16.639253 0.000000 261.615531 + 2 0 2 0 -167.300214 0.000000 1713.087021 + 2 0 1 1 -42.693793 0.000000 255.903160 + 2 0 0 2 -57.438652 0.000000 489.760808 NWChem Gradients Module ----------------------- @@ -142464,42 +97588,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.125983 1.269239 -0.006336 -0.003066 0.002838 -0.005092 - 2 F 1.358952 4.838895 3.333722 -0.000380 0.006794 0.000455 - 3 H 0.704814 2.312966 1.626330 0.003829 -0.004097 0.005125 - 4 H 0.747149 1.682926 -1.797871 0.001907 0.001658 -0.000960 - 5 H -2.160212 1.299246 -0.076198 -0.002111 0.000180 0.001382 - 6 Cl 0.561739 -2.440181 0.382947 -0.000179 -0.007372 -0.000909 + 1 C -0.537158 0.756185 -1.223557 0.055329 -0.047061 0.018047 + 2 F 2.328226 11.068900 5.723672 0.000027 0.000063 0.000069 + 3 H 0.502836 4.206508 1.214777 0.011104 0.048105 0.022553 + 4 H 0.698846 1.035893 -2.826217 -0.007242 0.009608 0.005436 + 5 H -3.726655 -0.191424 -3.380189 -0.059240 -0.010395 -0.046448 + 6 Cl 2.388268 -5.882010 3.115857 0.000022 -0.000320 0.000343 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 8 - neb: final energy -595.65146587925847 + neb: final energy -595.15329081567370 neb: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.53262326 0.74655692 -1.22386435 2.000 + 2 2.69345659 12.52956470 6.46656657 1.720 + 3 0.62393330 4.70265672 1.47572812 1.300 + 4 0.65608123 1.07244153 -2.93986759 1.300 + 5 -4.04563616 -0.35817439 -3.89499349 1.300 + 6 2.62780257 -6.81011792 3.47111300 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 28, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 162 + molecular surface = 168.933 angstrom**2 + molecular volume = 100.616 angstrom**3 + G(cav/disp) = 1.705 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -142508,31 +97658,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12799109 1.27675005 -0.00756031 2.000 - 2 1.77391317 4.57500632 3.96894467 1.720 - 3 0.68993117 2.31074356 1.60467223 1.300 - 4 0.73246003 1.67950398 -1.80436093 1.300 - 5 -2.15903781 1.30384132 -0.09190636 1.300 - 6 0.61812209 -2.33602598 0.47384518 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 190 ) 190 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 104 - molecular surface = 92.443 angstrom**2 - molecular volume = 57.027 angstrom**3 - G(cav/disp) = 1.322 kcal/mol ...... end of -cosmo- initialization ...... @@ -142568,7 +97693,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 311.5s + Forming initial guess at 306.9s Loading old vectors from job with title : @@ -142576,7 +97701,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 311.5s + Starting SCF solution at 306.9s @@ -142589,290 +97714,276 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.771D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6524213978 6.49D-03 2.44D-03 305.7 - 2 -595.6524265793 2.57D-04 2.18D-04 305.8 - 3 -595.6524272807 5.00D-05 4.20D-05 305.9 - 4 -595.6524269069 7.12D-06 5.46D-06 305.9 - 5 -595.6524269586 1.21D-06 7.23D-07 306.0 - 6 -595.6524269980 2.72D-07 1.15D-07 306.1 + 1 -595.0884614564 3.84D-03 1.29D-03 306.9 + 2 -595.0884637262 1.51D-04 1.19D-04 307.1 + 3 -595.0884637574 1.23D-04 8.56D-05 307.5 + 4 -595.0884637690 6.39D-05 4.64D-05 307.9 + 5 -595.0884637716 4.29D-05 3.77D-05 308.2 + 6 -595.0884637777 2.70D-05 1.78D-05 308.5 + 7 -595.0884637796 1.53D-05 1.29D-05 308.7 + 8 -595.0884637775 1.26D-05 8.20D-06 309.0 + 9 -595.0884637761 7.29D-06 5.71D-06 309.2 + 10 -595.0884637926 6.22D-06 3.70D-06 309.5 + 11 -595.0884637690 3.63D-06 2.58D-06 309.7 + 12 -595.0884637659 3.24D-06 1.63D-06 309.9 + 13 -595.0884637749 1.76D-06 1.41D-06 310.1 + 14 -595.0884637890 9.06D-07 6.72D-07 310.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6524269980 - (electrostatic) solvation energy = 595.6524269980 (******** kcal/mol) + sol phase energy = -595.0884637890 + (electrostatic) solvation energy = 595.0884637890 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652426997998 - One-electron energy = -1005.302766990752 - Two-electron energy = 320.482566966495 - Nuclear repulsion energy = 82.706393539358 - COSMO energy = 6.461379486900 + Total SCF energy = -595.088463788956 + One-electron energy = -910.301788187425 + Two-electron energy = 274.343038395097 + Nuclear repulsion energy = 34.791032237236 + COSMO energy = 6.079253766136 - Time for solution = 0.5s + Time for solution = 3.4s Final eigenvalues ----------------- 1 - 1 -104.0758 - 2 -25.8135 - 3 -11.2183 - 4 -10.4685 - 5 -7.9323 - 6 -7.9290 - 7 -7.9290 - 8 -1.2384 - 9 -1.0826 - 10 -0.9077 - 11 -0.6005 - 12 -0.5953 - 13 -0.4851 - 14 -0.4337 - 15 -0.4325 - 16 -0.3486 - 17 -0.3485 - 18 -0.3295 - 19 0.1660 - 20 0.3092 - 21 0.3442 - 22 0.4626 - 23 0.7303 - 24 0.8090 - 25 0.8097 - 26 0.8643 - 27 0.9546 - 28 0.9782 + 1 -103.9778 + 2 -25.7454 + 3 -11.3588 + 4 -10.3674 + 5 -7.8304 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8769 + 11 -0.4991 + 12 -0.3685 + 13 -0.3684 + 14 -0.3684 + 15 -0.3393 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1122 + 20 0.0125 + 21 0.0363 + 22 0.2923 + 23 0.7299 + 24 0.8656 + 25 0.8667 + 26 0.8667 + 27 0.9199 + 28 0.9230 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.238403D+00 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.193437D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.826087 2 F s 10 -0.253046 2 F s - 11 0.230063 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-1.082641D+00 - MO Center= 2.2D-01, -7.3D-01, 1.7D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.463074D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.509093 6 Cl s 34 0.411837 6 Cl s - 26 -0.405319 6 Cl s 6 0.311925 1 C s + 34 0.565311 6 Cl s 30 0.554589 6 Cl s + 26 -0.465338 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.077334D-01 - MO Center= -7.8D-03, 2.8D-01, 1.3D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.769266D-01 + MO Center= -4.3D-02, 4.7D-01, -1.0D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.591604 1 C s 34 -0.332095 6 Cl s - 30 -0.284029 6 Cl s 26 0.235695 6 Cl s - 1 -0.185665 1 C s 2 0.182853 1 C s + 6 0.602850 1 C s 2 0.247149 1 C s + 21 0.224446 4 H s 1 -0.206325 1 C s - Vector 11 Occ=2.000000D+00 E=-6.004513D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.990837D-01 + MO Center= -3.5D-01, 4.2D-01, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.321234 1 C px 7 0.260650 1 C px - 21 0.217967 4 H s 23 -0.211965 5 H s - 5 -0.201129 1 C pz 9 -0.164374 1 C pz - 22 0.163006 4 H s 24 -0.159189 5 H s + 6 0.498500 1 C s 5 0.348480 1 C pz + 9 0.297088 1 C pz 3 -0.227311 1 C px + 21 -0.217667 4 H s 22 -0.215459 4 H s + 7 -0.190968 1 C px - Vector 12 Occ=2.000000D+00 E=-5.952787D-01 - MO Center= 5.9D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-3.684629D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.318362 1 C pz 9 0.283746 1 C pz - 19 0.230482 3 H s 3 0.186632 1 C px - 7 0.165314 1 C px + 36 0.488913 6 Cl py 32 0.463378 6 Cl py + 37 -0.309807 6 Cl pz 33 -0.293627 6 Cl pz + 28 -0.221746 6 Cl py - Vector 13 Occ=2.000000D+00 E=-4.850842D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.684460D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.481039 6 Cl py 36 0.371850 6 Cl py - 8 -0.236716 1 C py 4 -0.225557 1 C py - 28 -0.226678 6 Cl py + 35 0.411577 6 Cl px 31 0.390160 6 Cl px + 37 -0.371658 6 Cl pz 33 -0.352327 6 Cl pz + 27 -0.186700 6 Cl px 36 -0.178859 6 Cl py + 32 -0.169545 6 Cl py 29 0.168595 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.337130D-01 - MO Center= 3.3D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.684439D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.498902 6 Cl pz 37 0.457681 6 Cl pz - 31 0.272832 6 Cl px 35 0.250234 6 Cl px - 29 -0.231194 6 Cl pz + 35 0.406930 6 Cl px 31 0.385761 6 Cl px + 37 0.324678 6 Cl pz 33 0.307786 6 Cl pz + 36 0.261731 6 Cl py 32 0.248125 6 Cl py + 27 -0.184595 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.325048D-01 - MO Center= 2.9D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.392755D-01 + MO Center= -1.1D+00, 3.3D-01, -1.2D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.501940 6 Cl px 35 0.461413 6 Cl px - 33 -0.287326 6 Cl pz 37 -0.264127 6 Cl pz - 27 -0.232551 6 Cl px + 24 0.492147 5 H s 7 -0.275748 1 C px + 9 -0.237097 1 C pz 20 -0.202933 3 H s + 3 -0.191694 1 C px 23 0.189753 5 H s + 8 -0.176801 1 C py 5 -0.162306 1 C pz - Vector 16 Occ=2.000000D+00 E=-3.485521D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.023294D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.596149 2 F px 12 0.473632 2 F px - 18 -0.242360 2 F pz 14 -0.192813 2 F pz + 17 0.514302 2 F py 13 0.397098 2 F py + 18 0.369398 2 F pz 14 0.285217 2 F pz + 16 0.156571 2 F px - Vector 17 Occ=2.000000D+00 E=-3.484640D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.023210D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.485860 2 F py 18 -0.399759 2 F pz - 13 0.386845 2 F py 14 -0.316823 2 F pz + 18 0.488905 2 F pz 14 0.377494 2 F pz + 16 -0.357354 2 F px 12 -0.275921 2 F px + 17 -0.242366 2 F py 13 -0.187136 2 F py - Vector 18 Occ=2.000000D+00 E=-3.295308D-01 - MO Center= 8.5D-01, 2.2D+00, 1.9D+00, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.023209D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.404583 2 F pz 17 0.382179 2 F py - 14 0.330385 2 F pz 20 -0.317389 3 H s - 13 0.311554 2 F py 6 0.308577 1 C s - 9 0.213008 1 C pz 16 0.184213 2 F px - 12 0.150515 2 F px + 16 0.522738 2 F px 12 0.403617 2 F px + 17 -0.319729 2 F py 13 -0.246870 2 F py + 18 0.223584 2 F pz 14 0.172634 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.659862D-01 - MO Center= 7.4D-02, -3.6D-02, 8.2D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-1.122090D-01 + MO Center= -1.5D-01, 1.9D+00, 1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.879737 1 C py 6 -0.790663 1 C s - 36 0.763957 6 Cl py 34 0.468297 6 Cl s - 4 0.343121 1 C py 32 0.303659 6 Cl py - 7 -0.160670 1 C px 35 -0.156867 6 Cl px + 20 0.647672 3 H s 24 0.343124 5 H s + 19 0.297991 3 H s 6 -0.171365 1 C s - Vector 20 Occ=0.000000D+00 E= 3.091722D-01 - MO Center= -3.7D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.250989D-02 + MO Center= -8.5D-01, 4.2D-01, -9.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.958690 1 C s 24 -1.376985 5 H s - 22 -1.356744 4 H s 9 -0.641693 1 C pz - 7 -0.426219 1 C px 8 0.264636 1 C py - 20 -0.186045 3 H s 30 0.176916 6 Cl s + 24 0.530175 5 H s 7 0.384173 1 C px + 9 0.298642 1 C pz 20 -0.276734 3 H s + 3 0.268250 1 C px 8 0.269299 1 C py + 5 0.206551 1 C pz 4 0.186180 1 C py + 23 0.171886 5 H s - Vector 21 Occ=0.000000D+00 E= 3.441863D-01 - MO Center= -3.5D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.634341D-02 + MO Center= -2.9D-01, 4.3D-01, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.520376 4 H s 24 -1.500569 5 H s - 7 -1.238846 1 C px 9 0.740751 1 C pz - 3 -0.244346 1 C px 8 -0.163764 1 C py + 8 0.608851 1 C py 4 0.367187 1 C py + 7 -0.328268 1 C px 3 -0.201701 1 C px - Vector 22 Occ=0.000000D+00 E= 4.626245D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.923163D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.056265 3 H s 9 -1.084594 1 C pz - 6 -0.915563 1 C s 7 -0.570841 1 C px - 8 -0.533468 1 C py 22 -0.315237 4 H s - 24 -0.314472 5 H s 15 -0.270659 2 F s - 5 -0.211053 1 C pz 17 0.207100 2 F py + 22 1.865757 4 H s 6 -1.186775 1 C s + 9 0.834242 1 C pz 7 -0.580204 1 C px + 5 0.238946 1 C pz 3 -0.172439 1 C px + 8 -0.164312 1 C py - Vector 23 Occ=0.000000D+00 E= 7.303303D-01 - MO Center= 4.0D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.299269D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.716966 6 Cl s 30 1.696807 6 Cl s - 32 -0.504337 6 Cl py 26 -0.379556 6 Cl s - 36 0.304918 6 Cl py 8 -0.260444 1 C py - 28 0.152644 6 Cl py + 30 1.861613 6 Cl s 34 -1.716914 6 Cl s + 26 -0.444418 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.089930D-01 - MO Center= 3.0D-01, -1.0D+00, 2.6D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.655799D-01 + MO Center= 1.4D+00, -3.5D+00, 1.8D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.009363 6 Cl pz 37 -0.931142 6 Cl pz - 31 0.515035 6 Cl px 35 -0.469938 6 Cl px - 36 -0.321024 6 Cl py 32 0.303434 6 Cl py - 29 -0.291014 6 Cl pz 19 0.218984 3 H s - 9 -0.208259 1 C pz 5 0.157879 1 C pz + 32 0.994752 6 Cl py 36 -0.923633 6 Cl py + 33 -0.596928 6 Cl pz 37 0.554250 6 Cl pz + 31 -0.433597 6 Cl px 35 0.402600 6 Cl px + 28 -0.288734 6 Cl py 29 0.173263 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.096573D-01 - MO Center= 2.9D-01, -1.0D+00, 2.3D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.666607D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.013110 6 Cl px 35 -0.935013 6 Cl px - 33 -0.558889 6 Cl pz 37 0.516416 6 Cl pz - 27 -0.292139 6 Cl px 7 -0.249397 1 C px - 23 -0.197888 5 H s 21 0.193323 4 H s - 3 0.165359 1 C px 29 0.161157 6 Cl pz + 31 0.910440 6 Cl px 33 -0.847175 6 Cl pz + 35 -0.845796 6 Cl px 37 0.787021 6 Cl pz + 27 -0.264217 6 Cl px 29 0.245857 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.642544D-01 - MO Center= 2.1D-01, -7.3D-01, 1.6D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.666746D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.522497 6 Cl py 34 1.342575 6 Cl s - 8 0.999471 1 C py 32 -0.996192 6 Cl py - 30 -0.877388 6 Cl s 35 -0.366958 6 Cl px - 6 -0.351097 1 C s 4 -0.306438 1 C py - 37 -0.279663 6 Cl pz 28 0.276236 6 Cl py + 31 0.733927 6 Cl px 32 0.735671 6 Cl py + 33 0.692324 6 Cl pz 35 -0.681821 6 Cl px + 36 -0.683440 6 Cl py 37 -0.643172 6 Cl pz + 27 -0.212991 6 Cl px 28 -0.213498 6 Cl py + 29 -0.200918 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.546040D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.198970D-01 + MO Center= -4.0D-01, 4.3D-01, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.265085 1 C px 9 -0.730357 1 C pz - 3 -0.655270 1 C px 35 -0.556904 6 Cl px - 23 0.474831 5 H s 21 -0.467129 4 H s - 5 0.377180 1 C pz 31 0.350546 6 Cl px - 37 0.323269 6 Cl pz 33 -0.203717 6 Cl pz + 9 1.081130 1 C pz 7 -0.740570 1 C px + 5 -0.732296 1 C pz 3 0.495900 1 C px + 21 0.493638 4 H s 6 -0.296829 1 C s + 22 0.266529 4 H s 19 -0.227740 3 H s - Vector 28 Occ=0.000000D+00 E= 9.781963D-01 - MO Center= -1.1D-01, 3.6D-01, -1.3D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.229899D-01 + MO Center= -8.0D-02, 1.0D+00, -2.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.340317 1 C pz 7 0.744302 1 C px - 5 -0.716011 1 C pz 37 -0.538867 6 Cl pz - 19 -0.436264 3 H s 3 -0.408976 1 C px - 33 0.325272 6 Cl pz 21 0.314404 4 H s - 23 0.303783 5 H s 35 -0.296909 6 Cl px + 4 0.860484 1 C py 8 -0.741142 1 C py + 19 0.630535 3 H s 20 -0.429161 3 H s + 7 -0.315906 1 C px 21 0.250774 4 H s + 3 0.220291 1 C px 6 -0.168620 1 C s center of mass -------------- - x = 0.76877329 y = 0.37521238 z = 1.32755264 + x = 1.94060662 y = 0.20753057 z = 3.24895568 moments of inertia (a.u.) ------------------ - 799.681586826188 -81.839289010722 -73.585977374488 - -81.839289010722 229.705606930448 -272.345404263508 - -73.585977374488 -272.345404263508 646.545641418233 + 5163.322604235980 12.065195637079 -237.572589672239 + 12.065195637079 671.905255858649 -660.435526888922 + -237.572589672239 -660.435526888922 4771.836581946904 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.89 2.48 + 1 C 6 6.10 1.99 0.48 0.97 1.41 1.24 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.22 0.05 0.17 + 4 H 1 0.72 0.47 0.25 + 5 H 1 0.96 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -142881,19 +97992,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.906237 0.000000 24.968701 - 1 0 1 0 -2.441609 0.000000 14.417204 - 1 0 0 1 -3.724114 0.000000 43.438913 + 1 1 0 0 -4.667129 0.000000 62.952392 + 1 0 1 0 -1.892836 0.000000 6.890343 + 1 0 0 1 -9.945931 0.000000 104.505701 - 2 2 0 0 -22.193050 0.000000 40.588422 - 2 1 1 0 -6.447708 0.000000 47.522743 - 2 1 0 1 -6.346990 0.000000 68.333996 - 2 0 2 0 -39.591881 0.000000 300.786257 - 2 0 1 1 -15.333885 0.000000 145.103781 - 2 0 0 2 -33.186864 0.000000 151.429174 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -34.529226 0.000000 201.572296 + 2 1 1 0 -13.480731 0.000000 2.205571 + 2 1 0 1 -24.907106 0.000000 330.481384 + 2 0 2 0 -206.537417 0.000000 2228.068410 + 2 0 1 1 -52.759239 0.000000 327.051654 + 2 0 0 2 -70.548231 0.000000 616.153615 NWChem Gradients Module ----------------------- @@ -142910,168 +98018,222 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.127991 1.276750 -0.007560 -0.002008 -0.001551 -0.004344 - 2 F 1.773913 4.575006 3.968945 0.002346 0.007743 0.006276 - 3 H 0.689931 2.310744 1.604672 0.001064 -0.002509 0.000599 - 4 H 0.732460 1.679504 -1.804361 0.000532 0.000186 -0.000967 - 5 H -2.159038 1.303841 -0.091906 -0.001305 -0.000126 0.000073 - 6 Cl 0.618122 -2.336026 0.473845 -0.000629 -0.003743 -0.001637 + 1 C -0.532623 0.746557 -1.223864 0.040995 -0.011879 0.042870 + 2 F 2.693457 12.529565 6.466567 0.000025 0.000067 0.000062 + 3 H 0.623933 4.702657 1.475728 0.003726 0.017775 0.008384 + 4 H 0.656081 1.072442 -2.939868 0.004308 0.005793 -0.012029 + 5 H -4.045636 -0.358174 -3.894993 -0.049073 -0.011651 -0.039369 + 6 Cl 2.627803 -6.810118 3.471113 0.000019 -0.000105 0.000082 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.65242699799774 - neb: sum0a,sum0b,sum0,sum0_old= 2.8432476098862920E-002 1.9768332635531325E-002 1.9768332635531325E-002 2.8432476098862920E-002 1 T 0.10000000000000002 - neb: imax,Gmax= 114 5.2188787693936547E-002 + neb: final energy -595.08846378895578 + neb: sum0a,sum0b,sum0,sum0_old= 0.74017854581829179 0.55685052164207316 0.55685052164207316 0.74017854581829179 1 T 0.10000000000000002 + neb: imax,Gmax= 35 0.30151379077048751 - neb: Path Energy # 3 + neb: Path Energy # 1 neb: ---------------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.75845404524841 - neb: 3 -595.73648746673291 - neb: 4 -595.68607664024773 - neb: 5 -595.64526733461071 - neb: 6 -595.63984260487825 - neb: 7 -595.64664148744691 - neb: 8 -595.65146587925847 - neb: 9 -595.65242699799774 - 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energy= -595.75845404524841 -C -0.129169 1.212715 0.016679 -F -0.228476 2.626159 0.188873 -H 0.431402 0.939341 0.887517 -H 0.407504 0.934331 -0.886911 -H -1.093880 0.723156 -0.006243 -Cl 0.312002 -1.807050 0.158019 +energy= -595.421319 +C -0.261542 0.554743 -0.378193 +F 0.002702 2.281081 0.842777 +H 0.107208 1.088738 0.255663 +H 0.282805 0.508796 -1.205741 +H -1.140971 0.401466 -0.107034 +Cl 0.312459 -0.703164 0.365891 6 - energy= -595.73648746673291 -C -0.113699 1.183592 0.023855 -F -0.078248 2.632698 0.456873 -H 0.424853 0.927071 0.886552 -H 0.397638 0.938403 -0.915731 -H -1.117119 0.724262 -0.023300 -Cl 0.329030 -1.675328 0.188879 +energy= -595.572373 +C -0.331801 0.528023 -0.644916 +F 0.233669 2.502166 1.421118 +H -0.083792 1.368751 -0.038474 +H 0.430305 0.510137 -1.314662 +H -1.182011 0.384357 -0.056430 +Cl 0.397581 -0.959691 0.629371 6 - energy= -595.68607664024773 -C -0.106485 1.056259 0.012650 -F 0.056272 2.681729 0.696584 -H 0.428520 0.988246 0.902171 -H 0.408304 0.921621 -0.936797 -H -1.136312 0.706703 -0.026960 -Cl 0.319733 -1.603410 0.183331 +energy= -595.562559 +C -0.310655 0.496125 -0.617011 +F 0.583015 3.212134 1.779826 +H -0.154122 1.473025 0.047242 +H 0.420233 0.523599 -1.416189 +H -1.413930 0.376873 -0.376740 +Cl 0.530636 -1.416155 0.804039 6 - energy= -595.64526733461071 -C -0.091815 0.895596 -0.001527 -F 0.174645 2.735141 0.911971 -H 0.414779 1.079863 0.899286 -H 0.414126 0.910215 -0.949332 -H -1.147286 0.695065 -0.029473 -Cl 0.309224 -1.531381 0.176903 +energy= -595.503327 +C -0.274198 0.471520 -0.544838 +F 0.534822 3.935591 1.836183 +H -0.014884 1.588380 0.220486 +H 0.397064 0.526174 -1.432615 +H -1.439550 0.210062 -1.022287 +Cl 0.522137 -1.615367 0.788473 6 - energy= -595.63984260487825 -C -0.075409 0.760276 -0.006203 -F 0.317881 2.739276 1.156521 -H 0.394529 1.166276 0.884707 -H 0.412916 0.903609 -0.952200 -H -1.147766 0.690820 -0.031940 -Cl 0.298697 -1.438129 0.170123 +energy= -595.355528 +C -0.305404 0.458705 -0.636187 +F 0.833219 4.536192 2.174075 +H 0.120718 1.806581 0.326400 +H 0.398344 0.526302 -1.434075 +H -1.635671 -0.031162 -1.239479 +Cl 0.801449 -2.124969 0.921845 6 - energy= -595.64664148744691 -C -0.069658 0.692152 -0.005751 -F 0.505502 2.677063 1.445261 -H 0.380433 1.213196 0.869489 -H 0.402828 0.893110 -0.952144 -H -1.147118 0.688383 -0.033831 -Cl 0.288659 -1.355825 0.177439 +energy= -595.239608 +C -0.287480 0.408834 -0.646701 +F 1.017423 5.199451 2.596158 +H 0.196788 2.007880 0.498403 +H 0.396903 0.526599 -1.438372 +H -1.799865 -0.041296 -1.503899 +Cl 1.055060 -2.623731 1.289260 6 - energy= -595.65146587925847 -C -0.066667 0.671652 -0.003353 -F 0.719126 2.560632 1.764129 -H 0.372971 1.223968 0.860617 -H 0.395374 0.890566 -0.951392 -H -1.143134 0.687531 -0.040322 -Cl 0.297259 -1.291287 0.202647 +energy= -595.153291 +C -0.284252 0.400156 -0.647478 +F 1.232044 5.857407 3.028836 +H 0.266089 2.225987 0.642832 +H 0.369813 0.548171 -1.495569 +H -1.972060 -0.101297 -1.788718 +Cl 1.263816 -3.112625 1.648840 6 - energy= -595.65242699799774 -C -0.067730 0.675627 -0.004001 -F 0.938714 2.420988 2.100274 -H 0.365096 1.222792 0.849156 -H 0.387601 0.888755 -0.954826 -H -1.142513 0.689963 -0.048635 -Cl 0.327096 -1.236171 0.250748 +energy= -595.088464 +C -0.281852 0.395061 -0.647641 +F 1.425315 6.630357 3.421958 +H 0.330171 2.488538 0.780921 +H 0.347183 0.567511 -1.555710 +H -2.140858 -0.189538 -2.061141 +Cl 1.390573 -3.603758 1.836833 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+01 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - +@neb +@neb NEB Method +@neb algorithm = 3 (QN Fixed Point - Damped Verlet) +@neb maxiter = 10 +@neb nbeads = 10 +@neb nhist = 10 +@neb natoms = 6 +@neb system type = 0 +@neb stepsize = 0.100E+00 +@neb trust = 0.100E+00 +@neb kbeads = 0.100E+01 +@neb Gmax tolerance = 0.450E-03 +@neb Grms tolerance = 0.300E-03 +@neb Xmax tolerance = 0.180E-03 +@neb Xrms tolerance = 0.120E-03 +@neb First Replica = frozen +@neb Last Replica = frozen +@neb - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 3 -595.677317 -595.645267 -595.762642 -595.639843 0.05219 0.01048 0.00709 0.03376 312.5 +@neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime +@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 1 -595.354660 -595.503327 -595.651157 -595.047830 0.30151 0.05562 0.00641 0.00020 310.8 - it,converged= 3 F - neb: iteration # 4 + it,converged= 1 F + neb: iteration # 2 neb: using fixed point - neb: ||,= 7.0554194532765485E-002 9.6046536616280542E-002 + neb: ||,= 0.11494404603849033 0.77294936117297519 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48992189 1.04611482 -0.71529442 2.000 + 2 0.00171955 4.33441719 1.58251434 1.720 + 3 0.21599673 2.07223751 0.50826591 1.300 + 4 0.52650304 0.96702524 -2.29431303 1.300 + 5 -2.18445045 0.76234579 -0.21755765 1.300 + 6 0.60920142 -1.37691459 0.70259914 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 17, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 4, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 12, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 94 + molecular surface = 88.929 angstrom**2 + molecular volume = 55.199 angstrom**3 + G(cav/disp) = 1.305 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -143080,31 +98242,6 @@ Cl 0.362171 -1.189840 0.319491 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.23971054 2.29202214 0.03602887 2.000 - 2 -0.43281287 4.96245005 0.35591021 1.720 - 3 0.81680166 1.76711651 1.67690385 1.300 - 4 0.76904866 1.77157478 -1.67375197 1.300 - 5 -2.06753591 1.37171684 -0.01027747 1.300 - 6 0.59072381 -3.41464499 0.29994307 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 174 ) 174 - 2 ( 23, 359 ) 359 - 3 ( 10, 131 ) 131 - 4 ( 10, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.175 angstrom**2 - molecular volume = 55.664 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -143140,7 +98277,7 @@ Cl 0.362171 -1.189840 0.319491 - Forming initial guess at 312.6s + Forming initial guess at 311.2s Loading old vectors from job with title : @@ -143148,7 +98285,7 @@ Cl 0.362171 -1.189840 0.319491 F-CH3-Cl- NEB calculations - Starting SCF solution at 312.6s + Starting SCF solution at 311.2s @@ -143162,281 +98299,286 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.682D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7594699570 1.44D-02 3.55D-03 306.7 - 2 -595.7594366971 4.09D-03 1.05D-03 306.9 - 3 -595.7594358517 3.47D-04 1.21D-04 306.9 - 4 -595.7594350101 5.53D-05 1.94D-05 307.0 - 5 -595.7594349872 6.82D-06 2.53D-06 307.1 - 6 -595.7594350430 5.66D-07 1.94D-07 307.2 + 1 -595.4502962992 1.14D-01 3.03D-02 311.2 + 2 -595.4508021222 5.69D-03 2.61D-03 311.4 + 3 -595.4508067885 4.97D-04 3.42D-04 311.5 + 4 -595.4508068420 7.96D-05 5.44D-05 311.8 + 5 -595.4508068432 1.28D-05 8.67D-06 312.0 + 6 -595.4508068392 2.04D-06 1.39D-06 312.1 + 7 -595.4508068453 3.32D-07 2.15D-07 312.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7594350430 - (electrostatic) solvation energy = 595.7594350430 (******** kcal/mol) + sol phase energy = -595.4508068453 + (electrostatic) solvation energy = 595.4508068453 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.759435042999 - One-electron energy = -1003.185749390016 - Two-electron energy = 319.032427363833 - Nuclear repulsion energy = 81.862870709809 - COSMO energy = 6.531016273375 + Total SCF energy = -595.450806845299 + One-electron energy = -1052.145228225368 + Two-electron energy = 343.902882744191 + Nuclear repulsion energy = 105.812861463453 + COSMO energy = 6.978677172425 - Time for solution = 0.5s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -103.9731 - 2 -26.1062 - 3 -11.2195 - 4 -10.3620 - 5 -7.8249 - 6 -7.8249 - 7 -7.8248 - 8 -1.5339 - 9 -0.9474 - 10 -0.9231 - 11 -0.6602 - 12 -0.6517 - 13 -0.6182 - 14 -0.5027 - 15 -0.5016 - 16 -0.3635 - 17 -0.3633 - 18 -0.3597 - 19 0.3050 - 20 0.3467 - 21 0.3659 - 22 0.3876 - 23 0.7431 - 24 0.8673 - 25 0.8722 - 26 0.8826 - 27 0.9594 - 28 0.9629 + 1 -104.0509 + 2 -25.8217 + 3 -11.0885 + 4 -10.4558 + 5 -7.9204 + 6 -7.9146 + 7 -7.9145 + 8 -1.2780 + 9 -1.1947 + 10 -0.8678 + 11 -0.6752 + 12 -0.6379 + 13 -0.5071 + 14 -0.4200 + 15 -0.4110 + 16 -0.3643 + 17 -0.3617 + 18 -0.2855 + 19 0.3059 + 20 0.3415 + 21 0.3881 + 22 0.5197 + 23 0.7704 + 24 0.8230 + 25 0.8351 + 26 0.8592 + 27 0.9347 + 28 1.0485 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.473821D-01 - MO Center= 2.1D-01, -1.1D+00, 1.3D-01, r^2= 2.5D+00 + Vector 8 Occ=2.000000D+00 E=-1.278009D+00 + MO Center= 3.4D-03, 2.1D+00, 7.5D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.491208 6 Cl s 30 0.486287 6 Cl s - 26 -0.407058 6 Cl s 6 0.261804 1 C s + 15 0.769585 2 F s 10 -0.238500 2 F s + 11 0.217870 2 F s - Vector 10 Occ=2.000000D+00 E=-9.230501D-01 - MO Center= -2.7D-02, 5.8D-01, 6.5D-02, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-1.194741D+00 + MO Center= 7.0D-02, -5.4D-03, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.508396 1 C s 34 -0.280450 6 Cl s - 30 -0.265324 6 Cl s 15 -0.249570 2 F s - 26 0.224989 6 Cl s 2 0.187018 1 C s - 1 -0.176321 1 C s + 6 0.440859 1 C s 30 0.436626 6 Cl s + 26 -0.347233 6 Cl s 34 0.255968 6 Cl s + 15 -0.227106 2 F s - Vector 11 Occ=2.000000D+00 E=-6.601981D-01 - MO Center= -1.7D-01, 1.9D+00, 1.3D-01, r^2= 1.3D+00 + Vector 10 Occ=2.000000D+00 E=-8.677682D-01 + MO Center= 1.0D-02, 7.4D-03, 3.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.330668 2 F pz 14 0.307326 2 F pz - 16 0.228581 2 F px 5 0.222993 1 C pz - 12 0.211702 2 F px 9 0.209420 1 C pz + 6 0.565550 1 C s 34 -0.494994 6 Cl s + 30 -0.380053 6 Cl s 26 0.307030 6 Cl s + 1 -0.164317 1 C s 2 0.154459 1 C s - Vector 12 Occ=2.000000D+00 E=-6.516998D-01 - MO Center= -2.1D-01, 2.0D+00, 5.3D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.752056D-01 + MO Center= -2.0D-01, 3.6D-01, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.359211 2 F px 12 0.332915 2 F px - 18 -0.230485 2 F pz 7 0.216774 1 C px - 14 -0.213504 2 F pz 3 0.211796 1 C px + 3 0.293496 1 C px 7 0.242971 1 C px + 5 -0.220541 1 C pz 21 0.214425 4 H s + 23 -0.201488 5 H s 9 -0.186788 1 C pz + 31 0.161937 6 Cl px - Vector 13 Occ=2.000000D+00 E=-6.182427D-01 - MO Center= -1.8D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.379237D-01 + MO Center= -1.2D-01, 5.7D-01, -6.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.469062 2 F py 13 0.395401 2 F py - 4 -0.266592 1 C py 18 0.156682 2 F pz + 5 0.232950 1 C pz 19 0.212850 3 H s + 4 0.198124 1 C py 9 0.191099 1 C pz + 3 0.171959 1 C px 33 0.162647 6 Cl pz + 8 0.160525 1 C py 15 -0.155385 2 F s - Vector 14 Occ=2.000000D+00 E=-5.026512D-01 - MO Center= -2.6D-01, 1.7D+00, 1.9D-01, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-5.071130D-01 + MO Center= 8.7D-02, -9.7D-02, 1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.414729 2 F px 12 0.347960 2 F px - 3 -0.290916 1 C px 24 0.229679 5 H s - 23 0.209502 5 H s 19 -0.177254 3 H s - 20 -0.166994 3 H s 7 -0.155403 1 C px + 32 0.410841 6 Cl py 34 -0.244062 6 Cl s + 36 0.243314 6 Cl py 4 -0.224276 1 C py + 33 -0.213960 6 Cl pz 8 -0.193220 1 C py + 28 -0.190331 6 Cl py 31 -0.155424 6 Cl px - Vector 15 Occ=2.000000D+00 E=-5.015911D-01 - MO Center= -3.5D-02, 1.7D+00, -1.3D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.200280D-01 + MO Center= 2.3D-01, -2.8D-02, 4.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.404294 2 F pz 14 0.339076 2 F pz - 5 -0.288902 1 C pz 22 0.242034 4 H s - 21 0.220443 4 H s 9 -0.159632 1 C pz - 19 -0.152165 3 H s + 33 0.438976 6 Cl pz 37 0.405444 6 Cl pz + 32 0.250329 6 Cl py 36 0.250306 6 Cl py + 17 0.212915 2 F py 29 -0.202317 6 Cl pz + 13 0.179238 2 F py 18 0.158433 2 F pz - Vector 16 Occ=2.000000D+00 E=-3.635036D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.110486D-01 + MO Center= 2.2D-01, -5.1D-01, 2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.578180 6 Cl pz 33 0.546882 6 Cl pz - 29 -0.261816 6 Cl pz + 31 0.512862 6 Cl px 35 0.491931 6 Cl px + 27 -0.236352 6 Cl px 33 -0.232713 6 Cl pz + 37 -0.226305 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.632928D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.643116D-01 + MO Center= 8.4D-04, 2.3D+00, 8.2D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.579605 6 Cl px 31 0.548728 6 Cl px - 27 -0.262646 6 Cl px + 18 0.430556 2 F pz 16 -0.372509 2 F px + 14 0.340281 2 F pz 12 -0.295043 2 F px + 17 -0.289043 2 F py 13 -0.229554 2 F py - Vector 18 Occ=2.000000D+00 E=-3.597005D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.616779D-01 + MO Center= 4.9D-03, 2.2D+00, 8.1D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.575609 6 Cl py 32 0.552897 6 Cl py - 28 -0.263767 6 Cl py + 16 0.505560 2 F px 12 0.403740 2 F px + 18 0.316969 2 F pz 20 0.310251 3 H s + 14 0.246431 2 F pz 6 -0.198243 1 C s + 17 -0.179557 2 F py 13 -0.155341 2 F py - Vector 19 Occ=0.000000D+00 E= 3.049682D-01 - MO Center= -5.5D-02, 9.8D-01, 5.8D-02, r^2= 2.9D+00 + Vector 18 Occ=2.000000D+00 E=-2.855132D-01 + MO Center= 7.3D-03, 1.4D+00, 4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.853961 1 C s 20 -1.113931 3 H s - 22 -0.990636 4 H s 24 -0.962550 5 H s - 8 -0.894819 1 C py 15 0.273791 2 F s - 4 -0.211852 1 C py 7 0.161192 1 C px - 17 -0.150250 2 F py + 17 0.439036 2 F py 6 0.365934 1 C s + 13 0.344227 2 F py 18 0.296216 2 F pz + 36 -0.252658 6 Cl py 9 0.233992 1 C pz + 14 0.231917 2 F pz 4 0.222167 1 C py + 32 -0.222943 6 Cl py 8 0.210640 1 C py - Vector 20 Occ=0.000000D+00 E= 3.466661D-01 - MO Center= -1.9D-01, 1.1D+00, -2.6D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 3.058893D-01 + MO Center= -6.7D-02, -6.3D-02, -1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.051341 1 C s 22 -1.012078 4 H s - 24 -0.870229 5 H s 9 -0.822867 1 C pz - 20 0.780373 3 H s 7 -0.463605 1 C px - 15 -0.425507 2 F s 8 0.394747 1 C py - 17 0.355705 2 F py 13 0.182988 2 F py + 6 2.455846 1 C s 34 -1.258223 6 Cl s + 8 -1.031632 1 C py 36 -1.024576 6 Cl py + 24 -0.800125 5 H s 37 0.669641 6 Cl pz + 22 -0.662971 4 H s 35 0.493855 6 Cl px + 9 0.349682 1 C pz 4 -0.244982 1 C py - Vector 21 Occ=0.000000D+00 E= 3.659437D-01 - MO Center= -3.9D-01, 8.4D-01, -3.6D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 3.414916D-01 + MO Center= -2.2D-01, 4.2D-01, -6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.529725 5 H s 22 1.408454 4 H s - 7 -1.198148 1 C px 9 0.646555 1 C pz - 3 -0.284423 1 C px 8 -0.155169 1 C py - 5 0.154037 1 C pz 16 0.154311 2 F px + 22 -1.362719 4 H s 6 1.256252 1 C s + 24 -1.084266 5 H s 9 -0.838102 1 C pz + 36 0.529167 6 Cl py 34 0.470088 6 Cl s + 8 0.467538 1 C py 7 -0.459536 1 C px + 30 0.270061 6 Cl s 37 -0.221688 6 Cl pz - Vector 22 Occ=0.000000D+00 E= 3.876068D-01 - MO Center= 2.5D-01, 1.1D+00, 6.1D-01, r^2= 2.2D+00 + Vector 21 Occ=0.000000D+00 E= 3.881011D-01 + MO Center= -6.0D-01, 3.6D-01, -6.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.594935 3 H s 9 -0.957097 1 C pz - 6 -0.890483 1 C s 8 -0.581721 1 C py - 15 0.504088 2 F s 7 -0.489907 1 C px - 24 -0.398672 5 H s 17 -0.395107 2 F py - 22 -0.390308 4 H s 5 -0.208092 1 C pz + 24 2.215015 5 H s 22 -1.911244 4 H s + 7 1.610350 1 C px 9 -1.190518 1 C pz + 6 -0.347750 1 C s 20 0.225466 3 H s + 3 0.210438 1 C px - Vector 23 Occ=0.000000D+00 E= 7.431078D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.8D+00 + Vector 22 Occ=0.000000D+00 E= 5.196722D-01 + MO Center= 1.6D-01, 7.1D-01, 2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.744516 6 Cl s 34 -1.608920 6 Cl s - 26 -0.416444 6 Cl s 6 -0.398894 1 C s - 4 -0.258661 1 C py 32 -0.202793 6 Cl py - 20 0.187744 3 H s 36 0.182031 6 Cl py + 20 2.960181 3 H s 6 -1.802474 1 C s + 9 -1.225841 1 C pz 8 -0.976414 1 C py + 7 -0.852168 1 C px 34 0.586535 6 Cl s + 15 -0.554248 2 F s 30 -0.554423 6 Cl s + 24 -0.490654 5 H s 17 0.321307 2 F py - Vector 24 Occ=0.000000D+00 E= 8.672524D-01 - MO Center= 2.6D-01, -1.5D+00, 1.6D-01, r^2= 2.8D+00 + Vector 23 Occ=0.000000D+00 E= 7.703702D-01 + MO Center= 4.3D-01, -1.1D+00, 4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.834750 6 Cl pz 31 0.812742 6 Cl px - 37 0.771169 6 Cl pz 35 -0.751052 6 Cl px - 9 0.369078 1 C pz 7 -0.346956 1 C px - 21 0.245943 4 H s 29 0.242645 6 Cl pz - 27 -0.236229 6 Cl px 23 -0.163969 5 H s + 34 -1.261654 6 Cl s 30 1.147033 6 Cl s + 32 -0.827105 6 Cl py 36 0.669213 6 Cl py + 8 -0.443148 1 C py 6 -0.398769 1 C s + 20 0.393257 3 H s 33 0.293396 6 Cl pz + 31 0.283566 6 Cl px 26 -0.261989 6 Cl s - Vector 25 Occ=0.000000D+00 E= 8.722016D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.230091D-01 + MO Center= 2.0D-01, -7.7D-01, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.854461 6 Cl px 33 0.804688 6 Cl pz - 35 -0.791645 6 Cl px 37 -0.746588 6 Cl pz - 9 -0.338670 1 C pz 7 -0.329880 1 C px - 27 -0.248159 6 Cl px 29 -0.233635 6 Cl pz - 23 -0.197561 5 H s 19 0.167910 3 H s + 37 1.068969 6 Cl pz 33 -0.964106 6 Cl pz + 34 -0.690308 6 Cl s 35 0.653000 6 Cl px + 31 -0.578427 6 Cl px 30 0.461883 6 Cl s + 32 -0.338268 6 Cl py 29 0.271060 6 Cl pz + 24 0.250930 5 H s 22 0.225409 4 H s - Vector 26 Occ=0.000000D+00 E= 8.826046D-01 - MO Center= 1.9D-01, -9.7D-01, 1.1D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.350586D-01 + MO Center= 3.6D-01, -7.5D-01, 3.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.027572 6 Cl py 36 -0.925462 6 Cl py - 4 -0.500989 1 C py 8 0.373398 1 C py - 6 -0.342266 1 C s 28 -0.300107 6 Cl py - 33 0.231816 6 Cl pz 20 0.222891 3 H s - 37 -0.219683 6 Cl pz 19 0.174770 3 H s + 35 -1.082577 6 Cl px 31 1.023488 6 Cl px + 37 0.712920 6 Cl pz 33 -0.655690 6 Cl pz + 24 -0.315128 5 H s 22 0.290421 4 H s + 27 -0.289805 6 Cl px 29 0.184756 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.593743D-01 - MO Center= -2.1D-01, 9.9D-01, -4.1D-02, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.591935D-01 + MO Center= -3.6D-01, 1.9D-01, -4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.371569 1 C pz 5 -0.732818 1 C pz - 19 -0.500950 3 H s 7 0.415870 1 C px - 21 0.380058 4 H s 37 -0.365492 6 Cl pz - 33 0.363151 6 Cl pz 3 -0.214938 1 C px - 20 -0.171147 3 H s 23 0.150894 5 H s + 34 1.540109 6 Cl s 30 -1.127935 6 Cl s + 36 0.720113 6 Cl py 20 -0.691602 3 H s + 8 0.676060 1 C py 7 0.589694 1 C px + 9 0.558347 1 C pz 24 -0.453597 5 H s + 35 -0.452976 6 Cl px 22 -0.436301 4 H s - Vector 28 Occ=0.000000D+00 E= 9.629417D-01 - MO Center= 9.2D-03, 9.7D-01, 8.4D-02, r^2= 2.8D+00 + Vector 27 Occ=0.000000D+00 E= 9.347375D-01 + MO Center= 3.2D-01, 4.6D-01, 2.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.308493 1 C px 3 -0.716739 1 C px - 23 0.520848 5 H s 21 -0.379336 4 H s - 35 -0.379787 6 Cl px 31 0.376210 6 Cl px - 9 -0.331192 1 C pz 5 0.193214 1 C pz - 8 0.172026 1 C py + 20 1.735780 3 H s 34 -1.490854 6 Cl s + 36 -1.217943 6 Cl py 30 0.975918 6 Cl s + 7 0.767503 1 C px 32 0.573443 6 Cl py + 15 -0.441702 2 F s 19 -0.394102 3 H s + 4 -0.372918 1 C py 24 0.363261 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.048487D+00 + MO Center= -5.9D-02, 6.0D-01, -1.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.442212 1 C pz 7 -1.245950 1 C px + 34 -1.030379 6 Cl s 8 -0.819609 1 C py + 20 0.810208 3 H s 22 0.754654 4 H s + 36 -0.729832 6 Cl py 5 -0.650801 1 C pz + 24 -0.633902 5 H s 21 0.553940 4 H s center of mass -------------- - x = 0.13149882 y = 0.10618094 z = 0.25620189 + x = 0.20297576 y = 0.73317980 z = 0.63822359 moments of inertia (a.u.) ------------------ - 952.748887250408 118.927942658696 -0.945951801124 - 118.927942658696 27.531727983072 3.162318989128 - -0.945951801124 3.162318989128 966.886376091617 + 453.617332061744 46.322242767881 -9.659341697541 + 46.322242767881 66.643214307639 -53.881709158370 + -9.659341697541 -53.881709158370 423.276912958152 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.03 - 3 H 1 0.77 0.49 0.28 - 4 H 1 0.80 0.49 0.31 - 5 H 1 0.79 0.49 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 7.03 1.99 0.39 1.84 1.24 1.57 + 2 F 9 9.81 1.98 0.42 2.49 1.56 3.35 + 3 H 1 0.55 0.49 0.05 + 4 H 1 0.76 0.51 0.25 + 5 H 1 0.75 0.54 0.21 + 6 Cl 17 17.12 2.00 1.96 5.91 1.10 3.11 0.86 2.18 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -143445,19 +98587,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.486808 0.000000 4.227040 - 1 0 1 0 2.240678 0.000000 5.275627 - 1 0 0 1 -0.412598 0.000000 8.511272 + 1 1 0 0 -0.323209 0.000000 5.990418 + 1 0 1 0 -2.672331 0.000000 25.680504 + 1 0 0 1 -1.616607 0.000000 19.891443 - 2 2 0 0 -20.563753 0.000000 13.496244 - 2 1 1 0 2.788653 0.000000 -56.948010 - 2 1 0 1 -0.057020 0.000000 1.677668 - 2 0 2 0 -40.269695 0.000000 459.512779 - 2 0 1 1 0.415772 0.000000 -1.036221 - 2 0 0 2 -20.242589 0.000000 8.290814 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.235688 0.000000 12.844999 + 2 1 1 0 0.603144 0.000000 -17.976488 + 2 1 0 1 -0.866942 0.000000 8.780601 + 2 0 2 0 -36.307341 0.000000 213.691360 + 2 0 1 1 -4.983898 0.000000 39.466428 + 2 0 0 2 -21.757995 0.000000 39.570554 NWChem Gradients Module ----------------------- @@ -143474,42 +98613,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.239711 2.292022 0.036029 0.092446 0.095223 0.016824 - 2 F -0.432813 4.962450 0.355910 0.009674 -0.000757 0.015425 - 3 H 0.816802 1.767117 1.676904 -0.095076 -0.077339 -0.023633 - 4 H 0.769049 1.771575 -1.673752 -0.005151 -0.014965 -0.005628 - 5 H -2.067536 1.371717 -0.010277 -0.001384 -0.009417 -0.003433 - 6 Cl 0.590724 -3.414645 0.299943 -0.000508 0.007255 0.000445 + 1 C -0.489922 1.046115 -0.715294 -0.000064 0.031674 0.131765 + 2 F 0.001720 4.334417 1.582514 -0.006252 -0.085851 -0.059440 + 3 H 0.215997 2.072238 0.508266 -0.044150 -0.151468 -0.064082 + 4 H 0.526503 0.967025 -2.294313 0.002087 -0.026084 0.089576 + 5 H -2.184450 0.762346 -0.217558 0.152802 -0.022246 0.019302 + 6 Cl 0.609201 -1.376915 0.702599 -0.104422 0.253974 -0.117121 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.36 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75943504299926 + neb: final energy -595.45080684529933 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.62258364 1.00264295 -1.20461940 2.000 + 2 0.44882782 4.73390437 2.70208878 1.720 + 3 -0.16037580 2.59778896 -0.07881422 1.300 + 4 0.81637403 0.95897713 -2.50009247 1.300 + 5 -2.24584854 0.72148350 -0.11579966 1.300 + 6 0.75578068 -1.81869725 1.19690661 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.793 angstrom**2 + molecular volume = 65.423 angstrom**3 + G(cav/disp) = 1.389 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -143518,31 +98683,437 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 312.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 312.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5763867679 3.20D-02 7.17D-03 312.5 + 2 -595.5764736446 8.90D-04 5.26D-04 312.7 + 3 -595.5764739100 7.30D-05 4.73D-05 312.9 + 4 -595.5764739141 1.49D-05 1.15D-05 313.1 + 5 -595.5764739113 3.43D-06 2.76D-06 313.3 + 6 -595.5764739096 8.05D-07 6.63D-07 313.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5764739096 + (electrostatic) solvation energy = 595.5764739096 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.576473909620 + One-electron energy = -1011.422464489585 + Two-electron energy = 323.631827231867 + Nuclear repulsion energy = 85.344077674378 + COSMO energy = 6.870085673719 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0577 + 2 -25.8116 + 3 -11.2277 + 4 -10.4493 + 5 -7.9128 + 6 -7.9103 + 7 -7.9101 + 8 -1.2377 + 9 -1.0699 + 10 -0.9346 + 11 -0.6944 + 12 -0.5532 + 13 -0.4444 + 14 -0.4256 + 15 -0.4148 + 16 -0.3481 + 17 -0.3476 + 18 -0.3294 + 19 0.1224 + 20 0.2561 + 21 0.3883 + 22 0.4262 + 23 0.7315 + 24 0.8125 + 25 0.8433 + 26 0.8819 + 27 0.9298 + 28 1.0492 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.237716D+00 + MO Center= 2.4D-01, 2.5D+00, 1.4D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.827325 2 F s 10 -0.253063 2 F s + 11 0.229574 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.069894D+00 + MO Center= 1.3D-01, -3.9D-01, 2.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.461665 6 Cl s 34 0.385320 6 Cl s + 6 0.374526 1 C s 26 -0.370974 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.346374D-01 + MO Center= -3.8D-02, 9.4D-02, -1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.528583 1 C s 34 -0.380014 6 Cl s + 30 -0.344900 6 Cl s 26 0.286660 6 Cl s + 2 0.179098 1 C s 1 -0.172702 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.943832D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309208 1 C px 7 0.278291 1 C px + 5 -0.258990 1 C pz 21 0.237704 4 H s + 9 -0.235019 1 C pz 23 -0.204377 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.532409D-01 + MO Center= -2.1D-01, 5.3D-01, -2.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.309829 1 C py 8 0.269628 1 C py + 19 0.232931 3 H s 20 0.185261 3 H s + 5 0.170915 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.443947D-01 + MO Center= 2.2D-01, -6.6D-01, 3.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.464730 6 Cl py 36 0.416615 6 Cl py + 28 -0.219631 6 Cl py 33 -0.214176 6 Cl pz + 37 -0.182619 6 Cl pz 9 0.162111 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.256399D-01 + MO Center= 3.9D-01, -9.2D-01, 6.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.390782 6 Cl px 33 -0.388138 6 Cl pz + 35 0.370202 6 Cl px 37 -0.365006 6 Cl pz + 32 -0.193799 6 Cl py 36 -0.184846 6 Cl py + 27 -0.182413 6 Cl px 29 0.181048 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.148478D-01 + MO Center= 2.9D-01, -6.6D-01, 5.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.410283 6 Cl px 35 0.388587 6 Cl px + 33 0.305809 6 Cl pz 37 0.284602 6 Cl pz + 32 0.200141 6 Cl py 27 -0.191313 6 Cl px + 36 0.191360 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.480905D-01 + MO Center= 2.4D-01, 2.5D+00, 1.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.612715 2 F px 12 0.485818 2 F px + 18 -0.179021 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.475603D-01 + MO Center= 2.4D-01, 2.5D+00, 1.4D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.522841 2 F py 13 0.414302 2 F py + 18 -0.331505 2 F pz 14 -0.263393 2 F pz + 16 -0.174522 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.294343D-01 + MO Center= 1.9D-01, 2.3D+00, 1.2D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.476823 2 F pz 14 0.386691 2 F pz + 17 0.335439 2 F py 20 -0.321396 3 H s + 6 0.284317 1 C s 13 0.273197 2 F py + 8 0.212995 1 C py 9 0.160360 1 C pz + + Vector 19 Occ=0.000000D+00 E= 1.224023D-01 + MO Center= -1.7D-01, 2.0D-01, -3.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.562777 1 C pz 8 0.515307 1 C py + 36 0.443122 6 Cl py 7 -0.407937 1 C px + 37 -0.366979 6 Cl pz 34 0.315583 6 Cl s + 6 -0.274649 1 C s 4 0.243257 1 C py + 5 -0.232529 1 C pz 32 0.215950 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.560581D-01 + MO Center= -4.4D-01, 3.9D-01, -6.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.776628 1 C s 24 -1.219685 5 H s + 22 -1.110647 4 H s 8 -0.335525 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.883368D-01 + MO Center= -3.0D-01, 3.8D-01, -8.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.149879 4 H s 24 -1.975083 5 H s + 7 -1.544273 1 C px 9 1.200491 1 C pz + 3 -0.249406 1 C px 5 0.181562 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.261709D-01 + MO Center= -1.2D-01, 1.2D+00, -1.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.015802 3 H s 6 -1.478088 1 C s + 8 -0.910656 1 C py 9 -0.701585 1 C pz + 30 -0.243799 6 Cl s 15 -0.237517 2 F s + 7 -0.236213 1 C px 18 0.228040 2 F pz + 4 -0.212742 1 C py 24 0.211951 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.315299D-01 + MO Center= 5.5D-01, -1.2D+00, 7.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.651716 6 Cl s 34 -1.585736 6 Cl s + 32 -0.403140 6 Cl py 26 -0.380504 6 Cl s + 36 0.321144 6 Cl py 20 0.295174 3 H s + 33 0.251851 6 Cl pz 6 -0.230320 1 C s + 31 0.212075 6 Cl px 37 -0.199175 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.125454D-01 + MO Center= 2.5D-01, -6.4D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.773048 6 Cl pz 37 -0.718350 6 Cl pz + 32 0.634751 6 Cl py 36 -0.558549 6 Cl py + 31 0.443968 6 Cl px 35 -0.403144 6 Cl px + 9 -0.240274 1 C pz 5 0.235462 1 C pz + 19 0.235205 3 H s 29 -0.223893 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.432558D-01 + MO Center= 4.0D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.019928 6 Cl px 35 -1.008108 6 Cl px + 37 0.691900 6 Cl pz 33 -0.679406 6 Cl pz + 24 -0.344527 5 H s 27 -0.290523 6 Cl px + 22 0.217525 4 H s 29 0.193768 6 Cl pz + 36 -0.150544 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.818510D-01 + MO Center= 1.3D-01, -3.2D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.194611 6 Cl py 34 1.005190 6 Cl s + 32 -0.904386 6 Cl py 9 -0.741471 1 C pz + 30 -0.709088 6 Cl s 8 0.462325 1 C py + 35 -0.457485 6 Cl px 5 0.449057 1 C pz + 37 -0.441219 6 Cl pz 20 -0.357585 3 H s + + Vector 27 Occ=0.000000D+00 E= 9.297684D-01 + MO Center= -2.1D-01, -2.4D-02, -4.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076358 1 C py 34 0.776803 6 Cl s + 37 -0.770873 6 Cl pz 4 -0.567248 1 C py + 30 -0.555718 6 Cl s 33 0.525517 6 Cl pz + 35 -0.519543 6 Cl px 19 -0.460719 3 H s + 22 -0.409031 4 H s 7 0.384513 1 C px + + Vector 28 Occ=0.000000D+00 E= 1.049161D+00 + MO Center= -3.4D-01, 5.0D-01, -5.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.741774 1 C py 4 0.692989 1 C py + 7 0.546442 1 C px 3 -0.515554 1 C px + 6 -0.512183 1 C s 5 -0.464407 1 C pz + 32 -0.399626 6 Cl py 36 0.363974 6 Cl py + 30 -0.321996 6 Cl s 33 0.316196 6 Cl pz + + + center of mass + -------------- + x = 0.37515908 y = 0.61866721 z = 1.10186675 + + moments of inertia (a.u.) + ------------------ + 664.105159005625 32.467195458593 -33.372035778898 + 32.467195458593 153.302363444208 -102.665449590119 + -33.372035778898 -102.665449590119 559.850194233831 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.76 1.99 0.40 1.52 1.18 1.68 + 2 F 9 9.84 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.63 0.47 0.16 + 5 H 1 0.60 0.45 0.16 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.016806 0.000000 11.562370 + 1 0 1 0 -2.499638 0.000000 21.981393 + 1 0 0 1 -3.362568 0.000000 34.743789 + + 2 2 0 0 -19.458679 0.000000 19.585178 + 2 1 1 0 -1.434668 0.000000 -9.244200 + 2 1 0 1 -2.614359 0.000000 29.024690 + 2 0 2 0 -40.749877 0.000000 272.139310 + 2 0 1 1 -10.751637 0.000000 68.184445 + 2 0 0 2 -26.363562 0.000000 105.042237 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.622584 1.002643 -1.204619 -0.027614 -0.017884 -0.092274 + 2 F 0.448828 4.733904 2.702089 0.001141 0.001691 0.007292 + 3 H -0.160376 2.597789 -0.078814 -0.023983 -0.025973 -0.024959 + 4 H 0.816374 0.958977 -2.500092 0.004455 0.020743 0.063443 + 5 H -2.245849 0.721484 -0.115800 0.061195 0.018640 0.048979 + 6 Cl 0.755781 -1.818697 1.196907 -0.015194 0.002783 -0.002481 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.57647390962040 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.20773381 2.24166174 0.05239003 2.000 - 2 -0.14614694 4.96995183 0.86397636 1.720 - 3 0.80064068 1.73407143 1.67851334 1.300 - 4 0.75129174 1.78286113 -1.72474737 1.300 - 5 -2.10555282 1.37956214 -0.04000572 1.300 - 6 0.62162560 -3.16657723 0.35590671 2.050 + 1 -0.58834644 0.95176203 -1.14858458 2.000 + 2 1.09548231 6.07680398 3.35819436 1.720 + 3 -0.28307025 2.77655352 0.09081109 1.300 + 4 0.78865399 0.98411189 -2.67504079 1.300 + 5 -2.66328782 0.70256026 -0.73104642 1.300 + 6 0.99817804 -2.66808167 1.51205913 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 17, 170 ) 170 - 2 ( 24, 367 ) 367 - 3 ( 9, 119 ) 119 - 4 ( 9, 146 ) 146 - 5 ( 14, 143 ) 143 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 101 - molecular surface = 89.549 angstrom**2 - molecular volume = 55.240 angstrom**3 - G(cav/disp) = 1.308 kcal/mol + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.853 angstrom**2 + molecular volume = 71.797 angstrom**3 + G(cav/disp) = 1.449 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -143586,7 +99157,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 313.7s + Starting SCF solution at 313.6s @@ -143599,287 +99170,275 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 101 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 101 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7380004375 1.99D-02 5.07D-03 307.8 - 2 -595.7380287197 2.84D-04 1.01D-04 307.8 - 3 -595.7380290863 2.86D-05 1.05D-05 307.9 - 4 -595.7380290132 2.81D-06 1.07D-06 308.0 - 5 -595.7380291550 7.41D-07 2.16D-07 308.0 + 1 -595.5672386339 3.46D-02 1.20D-02 313.7 + 2 -595.5673409507 9.90D-04 4.33D-04 313.8 + 3 -595.5673412232 1.47D-04 1.01D-04 314.1 + 4 -595.5673412290 3.20D-05 2.60D-05 314.3 + 5 -595.5673412299 7.91D-06 6.78D-06 314.5 + 6 -595.5673412367 2.06D-06 1.79D-06 314.6 + 7 -595.5673412357 5.46D-07 4.69D-07 314.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7380291550 - (electrostatic) solvation energy = 595.7380291550 (******** kcal/mol) + sol phase energy = -595.5673412357 + (electrostatic) solvation energy = 595.5673412357 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.738029155004 - One-electron energy = -1004.865042184994 - Two-electron energy = 319.979334353993 - Nuclear repulsion energy = 82.551457225776 - COSMO energy = 6.596221450220 + Total SCF energy = -595.567341235662 + One-electron energy = -977.531910951318 + Two-electron energy = 306.873261875639 + Nuclear repulsion energy = 68.762112666224 + COSMO energy = 6.329195173792 - Time for solution = 0.4s + Time for solution = 1.1s Final eigenvalues ----------------- 1 - 1 -103.9720 - 2 -26.0905 - 3 -11.2260 - 4 -10.3610 - 5 -7.8239 - 6 -7.8238 - 7 -7.8238 - 8 -1.5018 - 9 -0.9510 - 10 -0.9199 - 11 -0.6534 - 12 -0.6283 - 13 -0.5872 - 14 -0.5057 - 15 -0.5024 - 16 -0.3628 - 17 -0.3626 - 18 -0.3573 - 19 0.2899 - 20 0.3110 - 21 0.3575 - 22 0.3888 - 23 0.7439 - 24 0.8656 - 25 0.8749 - 26 0.8989 - 27 0.9581 - 28 0.9695 + 1 -104.0498 + 2 -25.7706 + 3 -11.3203 + 4 -10.4375 + 5 -7.9007 + 6 -7.8992 + 7 -7.8991 + 8 -1.2080 + 9 -1.0133 + 10 -0.9529 + 11 -0.6748 + 12 -0.5692 + 13 -0.4203 + 14 -0.4150 + 15 -0.4139 + 16 -0.3183 + 17 -0.3182 + 18 -0.3119 + 19 0.0358 + 20 0.2418 + 21 0.2896 + 22 0.3418 + 23 0.7145 + 24 0.7989 + 25 0.8158 + 26 0.8737 + 27 0.9422 + 28 1.0040 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.509586D-01 - MO Center= 2.1D-01, -8.4D-01, 1.5D-01, r^2= 2.6D+00 + Vector 8 Occ=2.000000D+00 E=-1.208014D+00 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.464751 6 Cl s 34 0.466582 6 Cl s - 26 -0.388547 6 Cl s 6 0.300806 1 C s + 15 0.840170 2 F s 10 -0.254262 2 F s + 11 0.226317 2 F s - Vector 10 Occ=2.000000D+00 E=-9.198838D-01 - MO Center= 3.5D-02, 3.8D-01, 1.1D-01, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-1.013282D+00 + MO Center= 3.3D-01, -9.5D-01, 4.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.498112 1 C s 34 -0.321012 6 Cl s - 30 -0.300419 6 Cl s 26 0.255444 6 Cl s - 15 -0.219152 2 F s 2 0.180793 1 C s - 1 -0.171085 1 C s + 30 0.508027 6 Cl s 34 0.463371 6 Cl s + 26 -0.411105 6 Cl s 6 0.290093 1 C s - Vector 11 Occ=2.000000D+00 E=-6.533732D-01 - MO Center= -7.6D-02, 1.8D+00, 2.1D-01, r^2= 1.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.528662D-01 + MO Center= -1.4D-01, 1.9D-01, -3.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.262235 1 C pz 18 0.249448 2 F pz - 14 0.232362 2 F pz 17 -0.227241 2 F py - 9 0.217978 1 C pz 13 -0.202567 2 F py - 16 0.163397 2 F px 19 0.158005 3 H s - 12 0.150690 2 F px + 6 0.558826 1 C s 34 -0.282896 6 Cl s + 30 -0.269435 6 Cl s 26 0.225962 6 Cl s + 2 0.205970 1 C s 1 -0.187557 1 C s - Vector 12 Occ=2.000000D+00 E=-6.282570D-01 - MO Center= -1.4D-01, 1.9D+00, 1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.747858D-01 + MO Center= -3.3D-01, 4.9D-01, -7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.368004 2 F px 12 0.337863 2 F px - 7 0.240034 1 C px 3 0.229495 1 C px - 18 -0.191424 2 F pz 14 -0.175945 2 F pz + 3 0.343993 1 C px 7 0.285601 1 C px + 21 0.237942 4 H s 5 -0.234434 1 C pz + 23 -0.202518 5 H s 9 -0.192407 1 C pz - Vector 13 Occ=2.000000D+00 E=-5.872202D-01 - MO Center= -6.7D-02, 2.2D+00, 3.6D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-5.691857D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.373131 2 F py 18 0.323736 2 F pz - 13 0.311094 2 F py 14 0.279246 2 F pz - 4 -0.238984 1 C py 8 -0.165138 1 C py + 4 0.292127 1 C py 8 0.252472 1 C py + 19 0.247950 3 H s 5 0.234238 1 C pz + 20 0.217293 3 H s 9 0.195553 1 C pz + 3 0.164801 1 C px - Vector 14 Occ=2.000000D+00 E=-5.056564D-01 - MO Center= -1.0D-01, 1.7D+00, 6.3D-02, r^2= 1.7D+00 + Vector 13 Occ=2.000000D+00 E=-4.202554D-01 + MO Center= 4.0D-01, -1.1D+00, 5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.309312 2 F pz 16 0.290974 2 F px - 14 -0.261984 2 F pz 12 0.245138 2 F px - 22 -0.232648 4 H s 5 0.211188 1 C pz - 21 -0.205813 4 H s 3 -0.195704 1 C px - 24 0.179108 5 H s 23 0.159468 5 H s + 32 0.441969 6 Cl py 36 0.430145 6 Cl py + 33 -0.226189 6 Cl pz 37 -0.220262 6 Cl pz + 28 -0.210240 6 Cl py - Vector 15 Occ=2.000000D+00 E=-5.023838D-01 - MO Center= -7.3D-02, 1.8D+00, 3.8D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.149572D-01 + MO Center= 5.3D-01, -1.4D+00, 7.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.331979 2 F px 12 0.280617 2 F px - 18 0.246382 2 F pz 17 -0.225459 2 F py - 3 -0.222261 1 C px 14 0.210365 2 F pz - 19 -0.211014 3 H s 13 -0.185919 2 F py - 5 -0.180858 1 C pz 20 -0.167892 3 H s + 31 0.473946 6 Cl px 35 0.453441 6 Cl px + 33 -0.332727 6 Cl pz 37 -0.318012 6 Cl pz + 27 -0.222142 6 Cl px 29 0.155918 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.628061D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.138609D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.556111 6 Cl pz 33 0.526116 6 Cl pz - 29 -0.251870 6 Cl pz 35 0.156964 6 Cl px + 33 0.387827 6 Cl pz 37 0.371475 6 Cl pz + 31 0.302287 6 Cl px 32 0.303429 6 Cl py + 35 0.289534 6 Cl px 36 0.288479 6 Cl py + 29 -0.181999 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.625514D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.183108D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.560101 6 Cl px 31 0.530002 6 Cl px - 27 -0.253698 6 Cl px 37 -0.153347 6 Cl pz + 16 0.617884 2 F px 12 0.482636 2 F px + 18 -0.150799 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.573099D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.6D+00 + Vector 17 Occ=2.000000D+00 E=-3.182406D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.573045 6 Cl py 32 0.547839 6 Cl py - 28 -0.261416 6 Cl py + 17 0.463559 2 F py 18 -0.454211 2 F pz + 13 0.362119 2 F py 14 -0.354787 2 F pz - Vector 19 Occ=0.000000D+00 E= 2.898775D-01 - MO Center= -8.1D-03, 1.3D+00, 2.4D-01, r^2= 2.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.119033D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.085878 3 H s 8 0.934763 1 C py - 6 -0.707193 1 C s 15 -0.443874 2 F s - 17 0.357263 2 F py 4 0.330002 1 C py - 9 -0.319567 1 C pz 7 -0.293183 1 C px - 24 0.246836 5 H s 22 0.207210 4 H s + 18 0.431635 2 F pz 17 0.428557 2 F py + 14 0.334988 2 F pz 13 0.332738 2 F py + 20 -0.222238 3 H s 16 0.195759 2 F px + 6 0.161858 1 C s 12 0.152037 2 F px - Vector 20 Occ=0.000000D+00 E= 3.110212D-01 - MO Center= -3.4D-01, 8.4D-01, -4.0D-01, r^2= 2.9D+00 + Vector 19 Occ=0.000000D+00 E= 3.575398D-02 + MO Center= -1.2D-01, 1.0D-01, -3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.024188 1 C s 24 -1.258679 5 H s - 22 -1.242050 4 H s 9 -0.436538 1 C pz - 20 -0.353172 3 H s 7 -0.246691 1 C px - 8 -0.203104 1 C py 17 0.176923 2 F py - 1 -0.168324 1 C s 30 0.166846 6 Cl s + 8 0.487874 1 C py 9 -0.416494 1 C pz + 6 -0.333036 1 C s 36 0.295535 6 Cl py + 4 0.282261 1 C py 7 -0.268859 1 C px + 5 -0.239583 1 C pz 37 -0.211329 6 Cl pz + 32 0.206762 6 Cl py 3 -0.154361 1 C px - Vector 21 Occ=0.000000D+00 E= 3.574908D-01 - MO Center= -3.2D-01, 8.7D-01, -4.0D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 2.417541D-01 + MO Center= -6.3D-01, 4.4D-01, -8.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.429817 5 H s 22 1.412834 4 H s - 7 -1.173714 1 C px 9 0.603043 1 C pz - 3 -0.286466 1 C px 8 -0.161966 1 C py + 6 1.623744 1 C s 24 -1.226188 5 H s + 22 -1.048158 4 H s 9 -0.377804 1 C pz + 7 -0.319430 1 C px - Vector 22 Occ=0.000000D+00 E= 3.887640D-01 - MO Center= 3.1D-01, 9.9D-01, 6.5D-01, r^2= 2.3D+00 + Vector 21 Occ=0.000000D+00 E= 2.896252D-01 + MO Center= -1.6D-01, 1.3D+00, -3.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.861718 3 H s 9 -1.235682 1 C pz - 6 -0.754804 1 C s 22 -0.666077 4 H s - 7 -0.561846 1 C px 24 -0.467241 5 H s - 8 -0.376289 1 C py 15 0.369679 2 F s - 17 -0.316103 2 F py 5 -0.252031 1 C pz + 20 1.657740 3 H s 6 -0.984505 1 C s + 8 -0.822672 1 C py 9 -0.508218 1 C pz + 7 -0.264225 1 C px 4 -0.242187 1 C py - Vector 23 Occ=0.000000D+00 E= 7.439057D-01 - MO Center= 3.1D-01, -1.6D+00, 1.6D-01, r^2= 2.6D+00 + Vector 22 Occ=0.000000D+00 E= 3.418405D-01 + MO Center= -3.6D-01, 4.5D-01, -1.1D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.738543 6 Cl s 34 -1.597616 6 Cl s - 26 -0.416342 6 Cl s 6 -0.349853 1 C s - 4 -0.253474 1 C py 32 -0.226016 6 Cl py - 36 0.212278 6 Cl py 20 0.198696 3 H s - 8 0.175610 1 C py + 22 1.782588 4 H s 24 -1.493104 5 H s + 7 -1.325013 1 C px 9 0.875110 1 C pz + 3 -0.280096 1 C px 5 0.180195 1 C pz + 20 -0.175690 3 H s - Vector 24 Occ=0.000000D+00 E= 8.656082D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 + Vector 23 Occ=0.000000D+00 E= 7.145142D-01 + MO Center= 5.8D-01, -1.6D+00, 8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.957600 6 Cl px 35 -0.880499 6 Cl px - 33 -0.629870 6 Cl pz 37 0.579135 6 Cl pz - 7 -0.429628 1 C px 9 0.290638 1 C pz - 27 -0.278674 6 Cl px 21 0.241724 4 H s - 23 -0.215342 5 H s 29 0.183304 6 Cl pz + 30 1.757689 6 Cl s 34 -1.642627 6 Cl s + 26 -0.413100 6 Cl s 32 -0.239683 6 Cl py + 36 0.208730 6 Cl py 4 -0.174388 1 C py - Vector 25 Occ=0.000000D+00 E= 8.748826D-01 - MO Center= 2.7D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 7.988836D-01 + MO Center= 2.4D-01, -8.2D-01, 3.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.980116 6 Cl pz 37 -0.910426 6 Cl pz - 31 0.652179 6 Cl px 35 -0.604537 6 Cl px - 9 -0.507369 1 C pz 7 -0.308376 1 C px - 29 -0.284500 6 Cl pz 20 0.263205 3 H s - 19 0.200093 3 H s 27 -0.189382 6 Cl px + 33 0.800709 6 Cl pz 37 -0.731163 6 Cl pz + 32 0.523756 6 Cl py 36 -0.463343 6 Cl py + 9 -0.402035 1 C pz 5 0.343184 1 C pz + 31 0.343612 6 Cl px 35 -0.315299 6 Cl px + 8 -0.254124 1 C py 4 0.239127 1 C py - Vector 26 Occ=0.000000D+00 E= 8.988961D-01 - MO Center= 2.2D-01, -9.5D-01, 1.4D-01, r^2= 3.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.158199D-01 + MO Center= 4.6D-01, -1.2D+00, 6.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.063547 6 Cl py 36 -0.956047 6 Cl py - 4 -0.468019 1 C py 8 0.356943 1 C py - 28 -0.310237 6 Cl py 6 -0.282928 1 C s - 20 0.218719 3 H s 19 0.173372 3 H s + 31 1.029452 6 Cl px 35 -0.947441 6 Cl px + 33 -0.532608 6 Cl pz 37 0.496021 6 Cl pz + 7 -0.461982 1 C px 27 -0.298495 6 Cl px + 9 0.275534 1 C pz 21 0.196332 4 H s + 24 -0.196646 5 H s 22 0.191227 4 H s - Vector 27 Occ=0.000000D+00 E= 9.581484D-01 - MO Center= -1.3D-01, 9.4D-01, -9.4D-02, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 8.736873D-01 + MO Center= 1.9D-01, -7.6D-01, 2.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.256567 1 C pz 7 0.803838 1 C px - 5 -0.632738 1 C pz 19 -0.488985 3 H s - 3 -0.438227 1 C px 37 -0.332605 6 Cl pz - 33 0.326206 6 Cl pz 23 0.301208 5 H s - 21 0.243663 4 H s 35 -0.212239 6 Cl px + 36 -1.064639 6 Cl py 32 1.016220 6 Cl py + 9 0.484942 1 C pz 21 0.383032 4 H s + 34 -0.363706 6 Cl s 23 0.351656 5 H s + 30 0.308409 6 Cl s 28 -0.288177 6 Cl py + 35 0.273715 6 Cl px 5 -0.255753 1 C pz - Vector 28 Occ=0.000000D+00 E= 9.694835D-01 - MO Center= -1.8D-02, 8.6D-01, 1.4D-01, r^2= 3.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.422200D-01 + MO Center= 2.9D-03, -3.9D-01, -1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.041868 1 C px 9 -0.742996 1 C pz - 3 -0.608393 1 C px 21 -0.479676 4 H s - 23 0.433717 5 H s 5 0.413244 1 C pz - 35 -0.395295 6 Cl px 31 0.383503 6 Cl px - 37 0.259306 6 Cl pz 33 -0.252581 6 Cl pz + 37 -0.725651 6 Cl pz 33 0.692731 6 Cl pz + 9 0.575207 1 C pz 5 -0.558182 1 C pz + 8 0.550843 1 C py 35 -0.457334 6 Cl px + 31 0.433757 6 Cl px 7 0.407187 1 C px + 3 -0.385340 1 C px 19 -0.342482 3 H s + + Vector 28 Occ=0.000000D+00 E= 1.004042D+00 + MO Center= -2.7D-01, 5.3D-01, -6.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.089389 1 C py 4 -0.873939 1 C py + 9 -0.512635 1 C pz 5 0.436397 1 C pz + 7 0.389855 1 C px 19 -0.354567 3 H s + 34 0.333683 6 Cl s 6 0.308775 1 C s + 21 -0.296131 4 H s 32 0.285815 6 Cl py center of mass -------------- - x = 0.23061384 y = 0.22502038 z = 0.42616718 + x = 0.67375439 y = 0.55180025 z = 1.44296288 moments of inertia (a.u.) ------------------ - 896.820882029717 91.979393061641 1.439989688644 - 91.979393061641 28.403044836283 -36.739622241638 - 1.439989688644 -36.739622241638 901.317951619470 + 1123.747596718256 0.921303892824 -63.517106922371 + 0.921303892824 212.478392751477 -175.660206406492 + -63.517106922371 -175.660206406492 987.935602569758 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.23 1.99 0.38 1.51 1.05 1.30 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.76 0.50 0.25 - 4 H 1 0.78 0.48 0.31 - 5 H 1 0.79 0.47 0.32 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 1 C 6 6.42 1.99 0.41 1.37 1.16 1.49 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.48 + 3 H 1 0.71 0.41 0.30 + 4 H 1 0.64 0.45 0.19 + 5 H 1 0.63 0.43 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.84 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -143888,19 +99447,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.625879 0.000000 7.452289 - 1 0 1 0 1.888828 0.000000 9.244219 - 1 0 0 1 -0.692923 0.000000 14.054302 + 1 1 0 0 -2.165597 0.000000 21.140585 + 1 0 1 0 -3.222345 0.000000 19.507645 + 1 0 0 1 -4.939504 0.000000 45.721971 - 2 2 0 0 -20.519622 0.000000 12.659080 - 2 1 1 0 2.267864 0.000000 -42.971260 - 2 1 0 1 -0.093381 0.000000 2.691717 - 2 0 2 0 -39.402613 0.000000 431.005456 - 2 0 1 1 -0.523963 0.000000 19.971316 - 2 0 0 2 -20.410335 0.000000 14.681709 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.149051 0.000000 37.610958 + 2 1 1 0 -5.338200 0.000000 9.397781 + 2 1 0 1 -4.708622 0.000000 62.633948 + 2 0 2 0 -58.472707 0.000000 467.971559 + 2 0 1 1 -18.053996 0.000000 105.627670 + 2 0 0 2 -30.779848 0.000000 155.978710 NWChem Gradients Module ----------------------- @@ -143917,486 +99473,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.207734 2.241662 0.052390 0.003179 -0.025468 -0.014943 - 2 F -0.146147 4.969952 0.863976 0.018895 0.017653 0.038721 - 3 H 0.800641 1.734071 1.678513 -0.009053 0.036654 -0.004148 - 4 H 0.751292 1.782861 -1.724747 0.000710 -0.019775 -0.013276 - 5 H -2.105553 1.379562 -0.040006 -0.012596 -0.022259 -0.007361 - 6 Cl 0.621626 -3.166577 0.355907 -0.001136 0.013195 0.001007 + 1 C -0.588346 0.951762 -1.148585 0.011131 -0.069197 -0.074787 + 2 F 1.095482 6.076804 3.358194 0.004853 0.010096 0.010931 + 3 H -0.283070 2.776554 0.090811 -0.016968 0.043887 0.009510 + 4 H 0.788654 0.984112 -2.675041 0.020388 0.024368 -0.000687 + 5 H -2.663288 0.702560 -0.731046 -0.032402 0.026008 0.031346 + 6 Cl 0.998178 -2.668082 1.512059 0.012999 -0.035161 0.023688 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.73802915500448 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.19697700 1.99943473 0.03205439 2.000 - 2 0.11186719 5.05927818 1.32340306 1.720 - 3 0.81361588 1.85831861 1.70910847 1.300 - 4 0.77182375 1.74966236 -1.76439508 1.300 - 5 -2.14386708 1.34405809 -0.04661483 1.300 - 6 0.60312744 -3.02716202 0.34442730 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 165 ) 165 - 2 ( 24, 384 ) 384 - 3 ( 8, 108 ) 108 - 4 ( 10, 152 ) 152 - 5 ( 14, 145 ) 145 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.054 angstrom**2 - molecular volume = 54.824 angstrom**3 - G(cav/disp) = 1.305 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 314.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 314.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.939D+04 #integrals = 1.751D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6870829810 1.20D-02 3.66D-03 308.7 - 2 -595.6870967060 2.82D-04 1.37D-04 308.7 - 3 -595.6870972259 4.38D-05 1.75D-05 308.8 - 4 -595.6870971383 6.22D-06 2.35D-06 308.9 - 5 -595.6870972846 5.41D-07 3.26D-07 309.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6870972846 - (electrostatic) solvation energy = 595.6870972846 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.687097284563 - One-electron energy = -1002.657210512453 - Two-electron energy = 319.125301773273 - Nuclear repulsion energy = 81.258608130537 - COSMO energy = 6.586203324080 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9776 - 2 -26.0235 - 3 -11.2422 - 4 -10.3667 - 5 -7.8296 - 6 -7.8293 - 7 -7.8293 - 8 -1.4157 - 9 -0.9625 - 10 -0.9207 - 11 -0.6386 - 12 -0.6012 - 13 -0.5055 - 14 -0.4981 - 15 -0.4721 - 16 -0.3673 - 17 -0.3669 - 18 -0.3564 - 19 0.1994 - 20 0.3004 - 21 0.3515 - 22 0.3708 - 23 0.7420 - 24 0.8563 - 25 0.8626 - 26 0.9192 - 27 0.9573 - 28 0.9602 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.415680D+00 - MO Center= 5.6D-02, 2.6D+00, 6.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.797582 2 F s 10 -0.249828 2 F s - 11 0.237502 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.625141D-01 - MO Center= 1.7D-01, -6.5D-01, 1.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.444083 6 Cl s 34 0.436294 6 Cl s - 26 -0.369143 6 Cl s 6 0.341204 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.207151D-01 - MO Center= 5.9D-02, 1.0D-01, 9.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.489186 1 C s 34 -0.360736 6 Cl s - 30 -0.331668 6 Cl s 26 0.283226 6 Cl s - 2 0.182512 1 C s 1 -0.168690 1 C s - 15 -0.154634 2 F s - - Vector 11 Occ=2.000000D+00 E=-6.385898D-01 - MO Center= -1.6D-02, 1.3D+00, 2.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.315205 1 C pz 9 0.233608 1 C pz - 19 0.222342 3 H s 17 -0.207309 2 F py - 13 -0.183866 2 F py 3 0.181195 1 C px - 20 0.151084 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.011536D-01 - MO Center= -1.7D-01, 1.2D+00, -6.9D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.315827 1 C px 7 0.266122 1 C px - 21 0.206246 4 H s 23 -0.205570 5 H s - 5 -0.186393 1 C pz 16 0.173458 2 F px - 12 0.158638 2 F px 9 -0.157373 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.055148D-01 - MO Center= 4.4D-02, 2.4D+00, 6.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.492553 2 F pz 14 0.419311 2 F pz - 16 0.265927 2 F px 12 0.226770 2 F px - 8 -0.159686 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.980846D-01 - MO Center= 1.1D-02, 2.4D+00, 5.6D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.503519 2 F px 12 0.428612 2 F px - 18 -0.284011 2 F pz 14 -0.241646 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.720755D-01 - MO Center= 7.5D-02, 1.9D+00, 5.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.479434 2 F py 13 0.398462 2 F py - 8 -0.175462 1 C py 5 0.155774 1 C pz - 4 -0.150648 1 C py - - Vector 16 Occ=2.000000D+00 E=-3.673490D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.510802 6 Cl pz 33 0.486052 6 Cl pz - 35 0.272792 6 Cl px 31 0.259403 6 Cl px - 29 -0.232389 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.669351D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.511502 6 Cl px 31 0.487148 6 Cl px - 37 -0.268613 6 Cl pz 33 -0.255845 6 Cl pz - 27 -0.232838 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.564270D-01 - MO Center= 3.0D-01, -1.2D+00, 2.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.563738 6 Cl py 32 0.529982 6 Cl py - 28 -0.253295 6 Cl py 17 -0.180227 2 F py - - Vector 19 Occ=0.000000D+00 E= 1.994160D-01 - MO Center= -9.0D-02, 1.4D+00, 1.1D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.709341 1 C py 4 0.412793 1 C py - 17 0.361638 2 F py 15 -0.307232 2 F s - 20 0.249080 3 H s 13 0.228718 2 F py - 18 0.201490 2 F pz 7 -0.161096 1 C px - 36 0.151913 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 3.004009D-01 - MO Center= -2.3D-01, 8.1D-01, -2.6D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.157794 1 C s 22 -1.206444 4 H s - 24 -1.212172 5 H s 20 -0.767961 3 H s - 8 -0.354193 1 C py 9 -0.240924 1 C pz - 1 -0.161586 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.514730D-01 - MO Center= -3.4D-01, 8.3D-01, -4.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.471559 4 H s 24 -1.465184 5 H s - 7 -1.174301 1 C px 9 0.695686 1 C pz - 3 -0.270424 1 C px 5 0.160311 1 C pz - 8 -0.158377 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.708346D-01 - MO Center= 3.2D-01, 9.5D-01, 7.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.080728 3 H s 9 -1.328350 1 C pz - 7 -0.761091 1 C px 24 -0.707639 5 H s - 22 -0.699605 4 H s 6 -0.536716 1 C s - 5 -0.237502 1 C pz 8 -0.190671 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.419663D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.747263 6 Cl s 34 -1.599746 6 Cl s - 26 -0.419306 6 Cl s 6 -0.274609 1 C s - 32 -0.261587 6 Cl py 36 0.253027 6 Cl py - 4 -0.205269 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.563210D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.874615 6 Cl px 35 -0.794380 6 Cl px - 33 -0.675241 6 Cl pz 37 0.613664 6 Cl pz - 7 -0.486881 1 C px 9 0.396634 1 C pz - 21 0.278769 4 H s 27 -0.255174 6 Cl px - 23 -0.234737 5 H s 3 0.215123 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.625519D-01 - MO Center= 2.2D-01, -1.1D+00, 9.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.896917 6 Cl pz 37 -0.821616 6 Cl pz - 31 0.674045 6 Cl px 35 -0.617724 6 Cl px - 9 -0.612126 1 C pz 7 -0.441255 1 C px - 20 0.296530 3 H s 19 0.260034 3 H s - 29 -0.261162 6 Cl pz 5 0.207494 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.191680D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.134861 6 Cl py 36 -1.057945 6 Cl py - 28 -0.328008 6 Cl py 4 -0.278289 1 C py - 6 -0.218644 1 C s 19 0.207810 3 H s - 21 0.191983 4 H s 23 0.190278 5 H s - 30 0.186489 6 Cl s 31 -0.185291 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.573181D-01 - MO Center= -5.3D-02, 6.3D-01, -1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.058731 1 C px 9 1.001129 1 C pz - 3 -0.572844 1 C px 5 -0.492239 1 C pz - 23 0.402845 5 H s 35 -0.395023 6 Cl px - 19 -0.392828 3 H s 31 0.381530 6 Cl px - 37 -0.347281 6 Cl pz 33 0.332935 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.602356D-01 - MO Center= -5.5D-02, 5.8D-01, 1.7D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.015421 1 C pz 7 -0.802345 1 C px - 5 -0.544714 1 C pz 21 0.500454 4 H s - 3 0.454932 1 C px 37 -0.434582 6 Cl pz - 33 0.415469 6 Cl pz 35 0.404610 6 Cl px - 31 -0.383949 6 Cl px 23 -0.321496 5 H s - - - center of mass - -------------- - x = 0.29408952 y = 0.27896245 z = 0.54309795 - - moments of inertia (a.u.) - ------------------ - 880.892111144220 63.497761722751 0.888398458433 - 63.497761722751 36.525223302421 -81.086529274374 - 0.888398458433 -81.086529274374 871.079796926537 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.45 1.10 1.38 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.28 - 5 H 1 0.75 0.47 0.28 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.733705 0.000000 9.519682 - 1 0 1 0 1.206396 0.000000 11.020397 - 1 0 0 1 -1.018470 0.000000 17.856317 - - 2 2 0 0 -20.162572 0.000000 12.383243 - 2 1 1 0 1.578430 0.000000 -28.326440 - 2 1 0 1 -0.199485 0.000000 4.954687 - 2 0 2 0 -41.479703 0.000000 418.457324 - 2 0 1 1 -2.257281 0.000000 42.945208 - 2 0 0 2 -20.674963 0.000000 23.821753 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.196977 1.999435 0.032054 -0.004731 -0.052007 -0.020943 - 2 F 0.111867 5.059278 1.323403 0.023594 0.030014 0.048290 - 3 H 0.813616 1.858319 1.709108 -0.010012 0.042521 -0.007140 - 4 H 0.771824 1.749662 -1.764395 0.000878 -0.017597 -0.013529 - 5 H -2.143867 1.344058 -0.046615 -0.008684 -0.018465 -0.008472 - 6 Cl 0.603127 -3.027162 0.344427 -0.001045 0.015532 0.001794 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.68709728456258 + neb: final energy -595.56734123566218 neb: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.52575821 0.90453987 -1.03424889 2.000 + 2 1.01601523 7.44737047 3.47545280 1.720 + 3 -0.03056153 2.98751095 0.41095282 1.300 + 4 0.75028671 0.99039729 -2.70150886 1.300 + 5 -2.70869502 0.39431162 -1.92493475 1.300 + 6 0.98894982 -3.05439668 1.48747964 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 18, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 18, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 131 + molecular surface = 128.020 angstrom**2 + molecular volume = 77.145 angstrom**3 + G(cav/disp) = 1.500 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -144405,31 +99543,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.16986109 1.68362261 0.00166784 2.000 - 2 0.33881151 5.16483531 1.73691271 1.720 - 3 0.78477338 2.04038897 1.70106004 1.300 - 4 0.78227577 1.72434697 -1.79062976 1.300 - 5 -2.16602097 1.31866096 -0.05367907 1.300 - 6 0.58275627 -2.88654457 0.33189563 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 157 ) 157 - 2 ( 24, 414 ) 414 - 3 ( 8, 89 ) 89 - 4 ( 12, 159 ) 159 - 5 ( 14, 145 ) 145 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.193 angstrom**2 - molecular volume = 54.837 angstrom**3 - G(cav/disp) = 1.306 kcal/mol ...... end of -cosmo- initialization ...... @@ -144465,7 +99578,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 315.5s + Forming initial guess at 315.0s Loading old vectors from job with title : @@ -144473,7 +99586,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 315.5s + Starting SCF solution at 315.0s @@ -144487,293 +99600,275 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.764D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6449386127 1.38D-02 4.81D-03 309.6 - 2 -595.6449660686 9.09D-04 7.19D-04 309.7 - 3 -595.6449661727 1.52D-04 1.21D-04 309.7 - 4 -595.6449665420 2.59D-05 1.89D-05 309.8 - 5 -595.6449663207 1.65D-06 1.25D-06 309.9 - 6 -595.6449664492 1.56D-06 6.53D-07 310.0 - 7 -595.6449663578 1.03D-06 6.81D-07 310.1 - 8 -595.6449663184 2.74D-07 9.49D-08 310.2 + 1 -595.5071788264 2.56D-02 1.01D-02 315.0 + 2 -595.5072393839 1.26D-03 8.96D-04 315.1 + 3 -595.5072400763 3.52D-04 2.73D-04 315.4 + 4 -595.5072401352 1.05D-04 8.22D-05 315.6 + 5 -595.5072401390 3.13D-05 2.47D-05 315.8 + 6 -595.5072401370 9.37D-06 7.40D-06 316.0 + 7 -595.5072401363 2.81D-06 2.22D-06 316.2 + 8 -595.5072401342 8.43D-07 6.72D-07 316.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6449663184 - (electrostatic) solvation energy = 595.6449663184 (******** kcal/mol) + sol phase energy = -595.5072401342 + (electrostatic) solvation energy = 595.5072401342 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.644966318442 - One-electron energy = -1001.849942405096 - Two-electron energy = 318.917904799425 - Nuclear repulsion energy = 80.782983612830 - COSMO energy = 6.504087674400 + Total SCF energy = -595.507240134230 + One-electron energy = -963.643451412391 + Two-electron energy = 300.059921403987 + Nuclear repulsion energy = 62.112217619054 + COSMO energy = 5.964072255120 - Time for solution = 0.7s + Time for solution = 1.4s Final eigenvalues ----------------- 1 - 1 -104.0018 - 2 -25.9147 - 3 -11.2538 - 4 -10.3911 - 5 -7.8542 - 6 -7.8533 - 7 -7.8533 - 8 -1.3241 - 9 -0.9899 - 10 -0.9248 - 11 -0.6351 - 12 -0.6145 - 13 -0.4319 - 14 -0.4264 - 15 -0.4191 - 16 -0.3844 - 17 -0.3841 - 18 -0.3509 - 19 0.1390 - 20 0.2955 - 21 0.3472 - 22 0.3858 - 23 0.7402 - 24 0.8359 - 25 0.8374 - 26 0.9239 - 27 0.9530 - 28 0.9614 + 1 -104.0518 + 2 -25.7545 + 3 -11.3522 + 4 -10.4392 + 5 -7.9023 + 6 -7.9009 + 7 -7.9009 + 8 -1.1989 + 9 -1.0057 + 10 -0.9275 + 11 -0.5877 + 12 -0.5702 + 13 -0.4175 + 14 -0.4154 + 15 -0.4149 + 16 -0.3082 + 17 -0.3081 + 18 -0.3059 + 19 0.0112 + 20 0.1890 + 21 0.2570 + 22 0.2963 + 23 0.7113 + 24 0.7993 + 25 0.8155 + 26 0.8910 + 27 0.9434 + 28 1.0175 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.324054D+00 - MO Center= 1.8D-01, 2.7D+00, 9.1D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.198870D+00 + MO Center= 5.4D-01, 3.9D+00, 1.8D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.812947 2 F s 10 -0.251378 2 F s - 11 0.233564 2 F s + 15 0.842526 2 F s 10 -0.254354 2 F s + 11 0.224936 2 F s - Vector 9 Occ=2.000000D+00 E=-9.898620D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 + Vector 9 Occ=2.000000D+00 E=-1.005703D+00 + MO Center= 4.6D-01, -1.4D+00, 6.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.460164 6 Cl s 34 0.431862 6 Cl s - 26 -0.377727 6 Cl s 6 0.335134 1 C s + 30 0.553045 6 Cl s 34 0.513411 6 Cl s + 26 -0.449183 6 Cl s 6 0.174295 1 C s - Vector 10 Occ=2.000000D+00 E=-9.247722D-01 - MO Center= 3.4D-02, 1.1D-01, 4.9D-02, r^2= 2.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.275167D-01 + MO Center= -1.7D-01, 3.8D-01, -6.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.508037 1 C s 34 -0.356806 6 Cl s - 30 -0.319460 6 Cl s 26 0.273548 6 Cl s - 2 0.195730 1 C s 1 -0.176014 1 C s + 6 0.616688 1 C s 2 0.216060 1 C s + 1 -0.201318 1 C s 34 -0.173740 6 Cl s + 21 0.163746 4 H s 30 -0.161780 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.350961D-01 - MO Center= 2.0D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.877170D-01 + MO Center= -4.6D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.344663 1 C pz 9 0.260785 1 C pz - 19 0.247144 3 H s 3 0.197306 1 C px - 7 0.150504 1 C px + 3 0.374518 1 C px 7 0.313026 1 C px + 21 0.220373 4 H s 23 -0.203146 5 H s + 24 -0.190773 5 H s 22 0.174875 4 H s + 5 -0.152211 1 C pz - Vector 12 Occ=2.000000D+00 E=-6.145256D-01 - MO Center= -2.0D-01, 8.6D-01, -2.0D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-5.702249D-01 + MO Center= -2.3D-01, 8.1D-01, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.346978 1 C px 7 0.258333 1 C px - 21 0.230173 4 H s 23 -0.229257 5 H s - 5 -0.205574 1 C pz 22 0.165598 4 H s - 24 -0.165363 5 H s 9 -0.153317 1 C pz + 5 0.302250 1 C pz 9 0.275871 1 C pz + 20 0.228185 3 H s 19 0.224157 3 H s + 4 0.221153 1 C py 8 0.215842 1 C py - Vector 13 Occ=2.000000D+00 E=-4.318973D-01 - MO Center= 1.9D-01, 9.0D-01, 5.1D-01, r^2= 4.7D+00 + Vector 13 Occ=2.000000D+00 E=-4.175466D-01 + MO Center= 4.1D-01, -1.3D+00, 6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.328448 6 Cl py 18 0.320049 2 F pz - 36 0.295896 6 Cl py 14 0.264838 2 F pz - 8 -0.230260 1 C py 17 0.216363 2 F py - 13 0.178814 2 F py 16 0.159803 2 F px - 28 -0.155874 6 Cl py + 33 0.414949 6 Cl pz 37 0.403601 6 Cl pz + 32 -0.301550 6 Cl py 36 -0.298992 6 Cl py + 29 -0.196412 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.263558D-01 - MO Center= 1.7D-01, 2.7D+00, 9.0D-01, r^2= 5.7D-01 + Vector 14 Occ=2.000000D+00 E=-4.153747D-01 + MO Center= 5.1D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.535074 2 F px 12 0.439852 2 F px - 18 -0.320916 2 F pz 14 -0.263756 2 F pz + 31 0.564875 6 Cl px 35 0.539853 6 Cl px + 27 -0.264809 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.190992D-01 - MO Center= 1.8D-01, 2.2D+00, 8.0D-01, r^2= 2.2D+00 + Vector 15 Occ=2.000000D+00 E=-4.148628D-01 + MO Center= 5.0D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.364615 2 F py 18 -0.362543 2 F pz - 13 0.301519 2 F py 14 -0.299023 2 F pz - 16 -0.272927 2 F px 12 -0.225254 2 F px - 6 0.168998 1 C s 20 -0.165228 3 H s - 36 0.155547 6 Cl py + 32 0.420305 6 Cl py 36 0.404534 6 Cl py + 33 0.379741 6 Cl pz 37 0.359839 6 Cl pz + 28 -0.197935 6 Cl py 29 -0.177191 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.843517D-01 - MO Center= 3.1D-01, -1.4D+00, 1.9D-01, r^2= 1.5D+00 + Vector 16 Occ=2.000000D+00 E=-3.081634D-01 + MO Center= 5.4D-01, 3.9D+00, 1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.529690 6 Cl pz 33 0.519913 6 Cl pz - 29 -0.246863 6 Cl pz 35 0.205083 6 Cl px - 31 0.200675 6 Cl px + 16 0.605003 2 F px 12 0.469037 2 F px + 17 -0.206146 2 F py 13 -0.159914 2 F py - Vector 17 Occ=2.000000D+00 E=-3.840574D-01 - MO Center= 3.0D-01, -1.5D+00, 1.7D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.081279D-01 + MO Center= 5.4D-01, 3.9D+00, 1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.530755 6 Cl px 31 0.521727 6 Cl px - 27 -0.247626 6 Cl px 37 -0.203980 6 Cl pz - 33 -0.200669 6 Cl pz + 18 0.536649 2 F pz 14 0.416036 2 F pz + 17 -0.301059 2 F py 13 -0.233500 2 F py + 16 -0.213012 2 F px 12 -0.165175 2 F px - Vector 18 Occ=2.000000D+00 E=-3.508535D-01 - MO Center= 2.5D-01, 4.8D-01, 5.2D-01, r^2= 5.4D+00 + Vector 18 Occ=2.000000D+00 E=-3.059338D-01 + MO Center= 5.3D-01, 3.9D+00, 1.8D+00, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.444912 6 Cl py 17 -0.397796 2 F py - 32 0.398509 6 Cl py 13 -0.317348 2 F py - 28 -0.190899 6 Cl py 18 -0.175989 2 F pz + 17 0.537411 2 F py 13 0.414885 2 F py + 18 0.345817 2 F pz 14 0.266823 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.389886D-01 - MO Center= -4.3D-02, 8.9D-01, 8.7D-02, r^2= 2.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.115967D-02 + MO Center= -1.1D-01, 3.0D-02, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.721184 1 C py 4 0.441544 1 C py - 36 0.296294 6 Cl py 17 0.228975 2 F py - 32 0.189092 6 Cl py 18 0.165827 2 F pz - 15 -0.157363 2 F s 13 0.152810 2 F py + 8 -0.474769 1 C py 6 0.470361 1 C s + 9 0.337977 1 C pz 4 -0.295150 1 C py + 36 -0.282869 6 Cl py 5 0.215541 1 C pz + 32 -0.213448 6 Cl py 37 0.177046 6 Cl pz + 20 -0.167583 3 H s 7 0.161529 1 C px - Vector 20 Occ=0.000000D+00 E= 2.955442D-01 - MO Center= -3.0D-01, 8.1D-01, -3.6D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.889941D-01 + MO Center= -4.2D-01, 1.0D+00, -2.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.129104 1 C s 24 -1.272215 5 H s - 22 -1.262731 4 H s 20 -0.558413 3 H s - 9 -0.362090 1 C pz 7 -0.206799 1 C px - 1 -0.159517 1 C s + 6 1.130071 1 C s 20 -1.039006 3 H s + 24 -0.723980 5 H s 8 0.521925 1 C py + 7 -0.285203 1 C px 22 -0.208506 4 H s + 4 0.205354 1 C py - Vector 21 Occ=0.000000D+00 E= 3.471694D-01 - MO Center= -3.5D-01, 8.0D-01, -4.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 2.569966D-01 + MO Center= -8.8D-01, 5.8D-01, -6.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.532145 4 H s 24 -1.514082 5 H s - 7 -1.217724 1 C px 9 0.732554 1 C pz - 3 -0.262209 1 C px 8 -0.165556 1 C py - 5 0.157389 1 C pz + 24 1.300073 5 H s 20 -0.809362 3 H s + 7 0.742312 1 C px 9 0.582739 1 C pz + 8 0.521914 1 C py 6 -0.391511 1 C s + 3 0.241051 1 C px 5 0.186308 1 C pz + 4 0.175697 1 C py - Vector 22 Occ=0.000000D+00 E= 3.857586D-01 - MO Center= 3.7D-01, 1.0D+00, 8.3D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 2.963318D-01 + MO Center= 3.4D-01, 5.2D-01, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.185173 3 H s 9 -1.302772 1 C pz - 7 -0.747888 1 C px 6 -0.665558 1 C s - 24 -0.632158 5 H s 22 -0.606925 4 H s - 8 -0.244708 1 C py 5 -0.217517 1 C pz - 15 -0.152353 2 F s + 22 1.885101 4 H s 6 -1.082110 1 C s + 9 0.838137 1 C pz 7 -0.742499 1 C px + 5 0.210548 1 C pz 3 -0.194991 1 C px + 24 -0.154008 5 H s - Vector 23 Occ=0.000000D+00 E= 7.401668D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 7.113183D-01 + MO Center= 5.8D-01, -1.8D+00, 8.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.740375 6 Cl s 34 -1.612385 6 Cl s - 26 -0.412779 6 Cl s 32 -0.348649 6 Cl py - 36 0.310160 6 Cl py 6 -0.207738 1 C s - 4 -0.155581 1 C py + 30 1.762667 6 Cl s 34 -1.641189 6 Cl s + 26 -0.415387 6 Cl s 32 -0.224887 6 Cl py + 36 0.204571 6 Cl py 4 -0.175968 1 C py - Vector 24 Occ=0.000000D+00 E= 8.359150D-01 - MO Center= 1.6D-01, -9.7D-01, 1.4D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 7.992881D-01 + MO Center= 3.0D-01, -1.1D+00, 4.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.080820 6 Cl pz 37 -0.965639 6 Cl pz - 9 -0.714146 1 C pz 5 0.314682 1 C pz - 29 -0.315954 6 Cl pz 21 -0.275966 4 H s - 19 0.240320 3 H s 22 -0.176352 4 H s - 20 0.166847 3 H s + 31 0.815649 6 Cl px 35 -0.741411 6 Cl px + 33 -0.667961 6 Cl pz 37 0.611276 6 Cl pz + 7 -0.405950 1 C px 9 0.380533 1 C pz + 3 0.313395 1 C px 21 0.302524 4 H s + 5 -0.263379 1 C pz 27 -0.237374 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.373516D-01 - MO Center= 2.7D-01, -9.5D-01, 1.2D-01, r^2= 2.8D+00 + Vector 25 Occ=0.000000D+00 E= 8.155046D-01 + MO Center= 4.5D-01, -1.4D+00, 6.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.065338 6 Cl px 35 -0.953273 6 Cl px - 7 -0.675236 1 C px 27 -0.311305 6 Cl px - 3 0.308939 1 C px 23 -0.301826 5 H s - 32 0.192218 6 Cl py 24 -0.186406 5 H s - 36 -0.173664 6 Cl py 19 0.164475 3 H s + 33 0.719991 6 Cl pz 32 0.670390 6 Cl py + 37 -0.672649 6 Cl pz 31 0.643950 6 Cl px + 36 -0.622222 6 Cl py 35 -0.601551 6 Cl px + 29 -0.208291 6 Cl pz 9 -0.198200 1 C pz + 28 -0.194055 6 Cl py 27 -0.186282 6 Cl px - Vector 26 Occ=0.000000D+00 E= 9.239196D-01 - MO Center= 1.7D-01, -9.0D-01, 7.3D-02, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.909552D-01 + MO Center= 3.9D-01, -1.2D+00, 5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.193247 6 Cl py 32 1.118579 6 Cl py - 34 -0.528847 6 Cl s 30 0.473542 6 Cl s - 8 -0.370080 1 C py 28 -0.316022 6 Cl py - 21 0.314447 4 H s 23 0.304163 5 H s - 9 0.275042 1 C pz 7 0.188588 1 C px + 32 0.969449 6 Cl py 36 -0.966570 6 Cl py + 33 -0.525396 6 Cl pz 37 0.520420 6 Cl pz + 31 -0.401371 6 Cl px 35 0.401321 6 Cl px + 34 -0.334103 6 Cl s 30 0.324669 6 Cl s + 28 -0.276707 6 Cl py 21 0.206970 4 H s - Vector 27 Occ=0.000000D+00 E= 9.529750D-01 - MO Center= 1.1D-01, 3.5D-01, 1.5D-01, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 9.434273D-01 + MO Center= -1.6D-01, -8.2D-02, -5.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.237952 1 C px 3 -0.646560 1 C px - 35 -0.624194 6 Cl px 31 0.562663 6 Cl px - 9 -0.521523 1 C pz 23 0.443965 5 H s - 21 -0.384019 4 H s 5 0.274101 1 C pz - 37 0.274874 6 Cl pz 33 -0.248266 6 Cl pz + 9 -0.893939 1 C pz 7 0.866029 1 C px + 5 0.565918 1 C pz 3 -0.526831 1 C px + 35 -0.521165 6 Cl px 21 -0.472828 4 H s + 31 0.471057 6 Cl px 37 0.458953 6 Cl pz + 33 -0.440365 6 Cl pz 6 0.256125 1 C s - Vector 28 Occ=0.000000D+00 E= 9.614394D-01 - MO Center= -9.5D-02, 2.3D-01, -6.3D-02, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 1.017478D+00 + MO Center= -3.2D-01, 6.8D-01, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.311447 1 C pz 5 -0.666176 1 C pz - 37 -0.614468 6 Cl pz 7 0.572219 1 C px - 33 0.552796 6 Cl pz 19 -0.426864 3 H s - 3 -0.316391 1 C px 35 -0.280770 6 Cl px - 21 0.259804 4 H s 31 0.259304 6 Cl px + 9 0.723727 1 C pz 7 0.688034 1 C px + 8 -0.648991 1 C py 4 0.639282 1 C py + 3 -0.570565 1 C px 34 -0.529339 6 Cl s + 5 -0.502962 1 C pz 30 0.389523 6 Cl s + 23 0.372588 5 H s 36 -0.319251 6 Cl py center of mass -------------- - x = 0.35038335 y = 0.32629181 z = 0.64472747 + x = 0.66054487 y = 0.72386969 z = 1.46953132 moments of inertia (a.u.) ------------------ - 872.412935928567 36.802167043599 -2.406085705175 - 36.802167043599 50.539236363564 -122.765862743149 - -2.406085705175 -122.765862743149 845.670933851558 + 1545.717235613546 0.988580968757 -61.282082174380 + 0.988580968757 216.948015017297 -246.020275031563 + -61.282082174380 -246.020275031563 1398.748967087855 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.37 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.69 1.98 0.43 2.45 1.57 3.25 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.84 2.00 1.96 5.91 1.06 2.94 0.97 3.01 + 1 C 6 6.35 1.99 0.39 1.26 1.21 1.50 + 2 F 9 9.98 1.98 0.41 2.48 1.61 3.50 + 3 H 1 0.68 0.32 0.36 + 4 H 1 0.67 0.45 0.22 + 5 H 1 0.67 0.36 0.31 + 6 Cl 17 17.66 2.00 1.96 5.91 1.09 2.91 0.95 2.85 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -144782,19 +99877,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.852201 0.000000 11.338022 - 1 0 1 0 -0.143504 0.000000 12.597393 - 1 0 0 1 -1.524364 0.000000 21.141198 + 1 1 0 0 -2.059293 0.000000 20.812765 + 1 0 1 0 -4.430799 0.000000 24.901050 + 1 0 0 1 -5.317008 0.000000 46.145245 - 2 2 0 0 -19.832426 0.000000 12.899010 - 2 1 1 0 0.308022 0.000000 -14.469413 - 2 1 0 1 -0.552094 0.000000 8.633167 - 2 0 2 0 -44.891207 0.000000 407.609023 - 2 0 1 1 -5.320863 0.000000 64.780498 - 2 0 0 2 -21.591199 0.000000 35.127280 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.491345 0.000000 35.476375 + 2 1 1 0 -5.645126 0.000000 13.479104 + 2 1 0 1 -3.369366 0.000000 63.224928 + 2 0 2 0 -78.453645 0.000000 672.739451 + 2 0 1 1 -23.295559 0.000000 147.889881 + 2 0 0 2 -31.276241 0.000000 163.913507 NWChem Gradients Module ----------------------- @@ -144811,42 +99903,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.169861 1.683623 0.001668 -0.004747 -0.011669 -0.011505 - 2 F 0.338812 5.164835 1.736913 0.011829 0.008514 0.022737 - 3 H 0.784773 2.040389 1.701060 -0.004782 0.017584 -0.004256 - 4 H 0.782276 1.724347 -1.790630 0.000047 -0.009151 -0.005989 - 5 H -2.166021 1.318661 -0.053679 -0.003130 -0.010162 -0.004040 - 6 Cl 0.582756 -2.886545 0.331896 0.000783 0.004884 0.003054 + 1 C -0.525758 0.904540 -1.034249 0.031468 -0.064952 0.014274 + 2 F 1.016015 7.447370 3.475453 0.000963 0.006102 0.004517 + 3 H -0.030562 2.987511 0.410953 0.023211 0.085546 0.035947 + 4 H 0.750287 0.990397 -2.701509 0.001569 0.018996 -0.027555 + 5 H -2.708695 0.394312 -1.924935 -0.071820 -0.007689 -0.051878 + 6 Cl 0.988950 -3.054397 1.487480 0.014609 -0.038004 0.024695 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 5 - neb: final energy -595.64496631844190 + neb: final energy -595.50724013422951 neb: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59041193 0.88097424 -1.20114275 2.000 + 2 1.57878265 8.58737125 4.11808011 1.720 + 3 0.22354831 3.40077063 0.61217647 1.300 + 4 0.75551894 0.99138973 -2.71013751 1.300 + 5 -3.07714944 -0.05416361 -2.33687126 1.300 + 6 1.52008338 -4.02621671 1.74650198 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 143 + molecular surface = 142.546 angstrom**2 + molecular volume = 85.693 angstrom**3 + G(cav/disp) = 1.573 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -144855,31 +99973,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13887637 1.41970127 -0.00886535 2.000 - 2 0.61112469 5.17449860 2.20210817 1.720 - 3 0.74216943 2.21019893 1.66797125 1.300 - 4 0.77872086 1.70745298 -1.79749042 1.300 - 5 -2.16673533 1.30678938 -0.06041672 1.300 - 6 0.56232559 -2.70545933 0.31978519 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 161 ) 161 - 2 ( 26, 438 ) 438 - 3 ( 5, 58 ) 58 - 4 ( 11, 165 ) 165 - 5 ( 16, 154 ) 154 - 6 ( 28, 473 ) 473 - number of -cosmo- surface points = 106 - molecular surface = 89.628 angstrom**2 - molecular volume = 55.109 angstrom**3 - G(cav/disp) = 1.308 kcal/mol ...... end of -cosmo- initialization ...... @@ -144915,7 +100008,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 316.7s + Forming initial guess at 316.5s Loading old vectors from job with title : @@ -144923,7 +100016,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 316.7s + Starting SCF solution at 316.5s @@ -144937,287 +100030,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.912D+04 #integrals = 1.774D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6402846085 2.63D-02 7.94D-03 310.8 - 2 -595.6403795906 2.08D-03 1.37D-03 310.9 - 3 -595.6403824270 4.26D-04 3.00D-04 310.9 - 4 -595.6403826039 8.64D-05 6.16D-05 311.0 - 5 -595.6403825159 1.67D-05 1.16D-05 311.1 - 6 -595.6403825842 7.59D-07 5.16D-07 311.2 + 1 -595.3600699729 2.12D-02 9.31D-03 316.6 + 2 -595.3601168149 7.07D-04 3.73D-04 316.7 + 3 -595.3601169425 1.05D-04 5.26D-05 317.0 + 4 -595.3601169467 2.10D-05 1.01D-05 317.2 + 5 -595.3601169412 5.01D-06 3.11D-06 317.4 + 6 -595.3601169370 1.40D-06 9.59D-07 317.6 + 7 -595.3601169466 4.39D-07 2.95D-07 317.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6403825842 - (electrostatic) solvation energy = 595.6403825842 (******** kcal/mol) + sol phase energy = -595.3601169466 + (electrostatic) solvation energy = 595.3601169466 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.640382584157 - One-electron energy = -1003.730385379664 - Two-electron energy = 319.857901735897 - Nuclear repulsion energy = 81.779624231754 - COSMO energy = 6.452476827857 + Total SCF energy = -595.360116946648 + One-electron energy = -943.982491474029 + Two-electron energy = 290.712002429824 + Nuclear repulsion energy = 51.954931215335 + COSMO energy = 5.955440882221 - Time for solution = 0.5s + Time for solution = 1.2s Final eigenvalues ----------------- 1 - 1 -104.0391 - 2 -25.8489 - 3 -11.2350 - 4 -10.4291 - 5 -7.8925 - 6 -7.8906 - 7 -7.8906 - 8 -1.2739 - 9 -1.0265 - 10 -0.9151 - 11 -0.6079 - 12 -0.6062 - 13 -0.4427 - 14 -0.4113 - 15 -0.4095 - 16 -0.3781 - 17 -0.3727 - 18 -0.3374 - 19 0.1375 - 20 0.3012 - 21 0.3479 - 22 0.4287 - 23 0.7354 - 24 0.8177 - 25 0.8211 - 26 0.9008 - 27 0.9589 - 28 0.9754 + 1 -103.9956 + 2 -25.7459 + 3 -11.3942 + 4 -10.3843 + 5 -7.8473 + 6 -7.8469 + 7 -7.8469 + 8 -1.1934 + 9 -0.9588 + 10 -0.9299 + 11 -0.5782 + 12 -0.5183 + 13 -0.3789 + 14 -0.3779 + 15 -0.3760 + 16 -0.3024 + 17 -0.3024 + 18 -0.3019 + 19 -0.0280 + 20 0.0671 + 21 0.1639 + 22 0.2995 + 23 0.7108 + 24 0.8268 + 25 0.8311 + 26 0.8538 + 27 0.9016 + 28 0.9922 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.273944D+00 - MO Center= 3.2D-01, 2.7D+00, 1.2D+00, r^2= 4.0D-01 + Vector 8 Occ=2.000000D+00 E=-1.193413D+00 + MO Center= 8.4D-01, 4.5D+00, 2.2D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.818975 2 F s 10 -0.251775 2 F s - 11 0.230295 2 F s + 15 0.843297 2 F s 10 -0.254357 2 F s + 11 0.224342 2 F s - Vector 9 Occ=2.000000D+00 E=-1.026546D+00 - MO Center= 2.0D-01, -8.9D-01, 1.2D-01, r^2= 1.6D+00 + Vector 9 Occ=2.000000D+00 E=-9.587945D-01 + MO Center= 7.6D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.502492 6 Cl s 34 0.447564 6 Cl s - 26 -0.406988 6 Cl s 6 0.290356 1 C s + 30 0.547089 6 Cl s 34 0.545234 6 Cl s + 26 -0.455220 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.151373D-01 - MO Center= -1.7D-02, 3.1D-01, -5.9D-04, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.299145D-01 + MO Center= -8.3D-02, 3.8D-01, -8.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.563564 1 C s 34 -0.315220 6 Cl s - 30 -0.270895 6 Cl s 26 0.231025 6 Cl s - 2 0.199980 1 C s 1 -0.187831 1 C s + 6 0.608583 1 C s 2 0.230855 1 C s + 21 0.206382 4 H s 1 -0.203427 1 C s - Vector 11 Occ=2.000000D+00 E=-6.078718D-01 - MO Center= 7.1D-02, 9.8D-01, 2.5D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-5.782342D-01 + MO Center= -5.7D-01, 4.0D-01, -7.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.348146 1 C pz 9 0.286088 1 C pz - 19 0.238694 3 H s 3 0.165920 1 C px + 3 0.345988 1 C px 7 0.295532 1 C px + 6 -0.273911 1 C s 21 0.220814 4 H s + 5 -0.211468 1 C pz 24 -0.192308 5 H s + 22 0.167773 4 H s 23 -0.155845 5 H s + 9 -0.153765 1 C pz - Vector 12 Occ=2.000000D+00 E=-6.062073D-01 - MO Center= -2.1D-01, 7.3D-01, -1.9D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-5.183069D-01 + MO Center= -3.1D-01, 8.0D-01, -4.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.351988 1 C px 7 0.267400 1 C px - 23 -0.234485 5 H s 21 0.219529 4 H s - 5 -0.179516 1 C pz 24 -0.174973 5 H s - 22 0.164069 4 H s + 9 0.289247 1 C pz 5 0.269678 1 C pz + 20 0.253130 3 H s 8 0.245421 1 C py + 4 0.209459 1 C py 19 0.182089 3 H s + 7 0.160801 1 C px - Vector 13 Occ=2.000000D+00 E=-4.426621D-01 - MO Center= 2.3D-01, -5.6D-01, 2.4D-01, r^2= 3.4D+00 + Vector 13 Occ=2.000000D+00 E=-3.789245D-01 + MO Center= 8.0D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.466688 6 Cl py 36 0.420769 6 Cl py - 28 -0.221887 6 Cl py 8 -0.201490 1 C py - 4 -0.153663 1 C py + 35 0.504639 6 Cl px 31 0.490800 6 Cl px + 27 -0.233538 6 Cl px 37 -0.207731 6 Cl pz + 33 -0.200789 6 Cl pz 36 0.183803 6 Cl py + 32 0.176829 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.113059D-01 - MO Center= 3.0D-01, -1.3D+00, 2.0D-01, r^2= 1.8D+00 + Vector 14 Occ=2.000000D+00 E=-3.779188D-01 + MO Center= 8.0D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.501439 6 Cl pz 37 0.484406 6 Cl pz - 31 0.268195 6 Cl px 35 0.259053 6 Cl px - 29 -0.235463 6 Cl pz + 37 0.531492 6 Cl pz 33 0.515568 6 Cl pz + 29 -0.245523 6 Cl pz 35 0.170910 6 Cl px + 31 0.164637 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.095364D-01 - MO Center= 2.9D-01, -1.4D+00, 1.6D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.759809D-01 + MO Center= 7.7D-01, -2.0D+00, 8.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.504185 6 Cl px 35 0.487664 6 Cl px - 33 -0.270861 6 Cl pz 37 -0.262030 6 Cl pz - 27 -0.236624 6 Cl px + 36 0.521519 6 Cl py 32 0.499984 6 Cl py + 28 -0.238866 6 Cl py 35 -0.215101 6 Cl px + 31 -0.206088 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.780913D-01 - MO Center= 3.2D-01, 2.7D+00, 1.2D+00, r^2= 5.0D-01 + Vector 16 Occ=2.000000D+00 E=-3.023620D-01 + MO Center= 8.4D-01, 4.5D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.549493 2 F px 12 0.440841 2 F px - 18 -0.316299 2 F pz 14 -0.253852 2 F pz + 16 0.524360 2 F px 12 0.405105 2 F px + 17 -0.298494 2 F py 18 0.247415 2 F pz + 13 -0.230613 2 F py 14 0.191143 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.727396D-01 - MO Center= 3.2D-01, 2.6D+00, 1.1D+00, r^2= 9.8D-01 + Vector 17 Occ=2.000000D+00 E=-3.023599D-01 + MO Center= 8.4D-01, 4.5D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.489251 2 F pz 14 0.390720 2 F pz - 16 0.312089 2 F px 12 0.250578 2 F px - 17 -0.214294 2 F py 20 0.213213 3 H s - 13 -0.180683 2 F py 6 -0.156945 1 C s + 18 0.489995 2 F pz 14 0.378556 2 F pz + 16 -0.362866 2 F px 12 -0.280342 2 F px + 17 -0.231295 2 F py 13 -0.178697 2 F py - Vector 18 Occ=2.000000D+00 E=-3.373636D-01 - MO Center= 3.0D-01, 1.9D+00, 9.3D-01, r^2= 3.0D+00 + Vector 18 Occ=2.000000D+00 E=-3.019189D-01 + MO Center= 8.3D-01, 4.5D+00, 2.2D+00, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.519721 2 F py 13 0.416336 2 F py - 36 -0.250473 6 Cl py 6 0.239633 1 C s - 18 0.213402 2 F pz 32 -0.211197 6 Cl py - 9 0.184739 1 C pz 14 0.168716 2 F pz + 17 0.531438 2 F py 13 0.410266 2 F py + 18 0.351920 2 F pz 14 0.271671 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.374684D-01 - MO Center= 9.3D-03, 3.4D-01, 5.0D-02, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E=-2.803216D-02 + MO Center= -2.8D-01, 4.3D-01, -4.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.786619 1 C py 36 0.493166 6 Cl py - 4 0.414338 1 C py 6 -0.358544 1 C s - 32 0.260443 6 Cl py 34 0.211402 6 Cl s - 30 0.150992 6 Cl s + 6 0.436591 1 C s 8 -0.384653 1 C py + 20 -0.340293 3 H s 9 0.329124 1 C pz + 24 -0.264278 5 H s 4 -0.253118 1 C py + 5 0.230978 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.011997D-01 - MO Center= -3.5D-01, 8.0D-01, -4.3D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 6.714544D-02 + MO Center= -3.6D-01, 9.9D-01, -3.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.061695 1 C s 24 -1.334099 5 H s - 22 -1.314250 4 H s 9 -0.501445 1 C pz - 20 -0.367903 3 H s 7 -0.326675 1 C px - 1 -0.150803 1 C s + 20 0.696116 3 H s 6 -0.545463 1 C s + 8 -0.483869 1 C py 24 0.437523 5 H s + 4 -0.270571 1 C py 7 0.261892 1 C px + 19 0.183342 3 H s - Vector 21 Occ=0.000000D+00 E= 3.479229D-01 - MO Center= -3.5D-01, 7.9D-01, -4.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.639469D-01 + MO Center= -9.4D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.536858 4 H s 24 -1.514370 5 H s - 7 -1.235927 1 C px 9 0.739111 1 C pz - 3 -0.254246 1 C px 8 -0.169977 1 C py - 5 0.152165 1 C pz + 24 0.976334 5 H s 20 -0.550859 3 H s + 7 0.545025 1 C px 9 0.439166 1 C pz + 8 0.398180 1 C py 6 -0.307064 1 C s + 3 0.257085 1 C px 5 0.198211 1 C pz + 4 0.194460 1 C py 23 0.163148 5 H s - Vector 22 Occ=0.000000D+00 E= 4.287402D-01 - MO Center= 4.0D-01, 1.1D+00, 8.8D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.995088D-01 + MO Center= 4.1D-01, 5.2D-01, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.204311 3 H s 9 -1.200801 1 C pz - 6 -0.860195 1 C s 7 -0.653385 1 C px - 24 -0.452294 5 H s 22 -0.444356 4 H s - 8 -0.424659 1 C py 15 -0.314205 2 F s - 17 0.285090 2 F py 5 -0.204370 1 C pz + 22 2.011134 4 H s 6 -1.294844 1 C s + 9 0.801253 1 C pz 7 -0.761673 1 C px + 3 -0.200383 1 C px 5 0.192324 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.354490D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.107631D-01 + MO Center= 6.7D-01, -1.8D+00, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.715408 6 Cl s 34 -1.635805 6 Cl s - 32 -0.446284 6 Cl py 26 -0.397461 6 Cl s - 36 0.348602 6 Cl py 6 -0.159319 1 C s + 30 1.730008 6 Cl s 34 -1.587742 6 Cl s + 26 -0.414991 6 Cl s 4 -0.281234 1 C py + 5 0.182150 1 C pz - Vector 24 Occ=0.000000D+00 E= 8.176784D-01 - MO Center= 2.3D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 + Vector 24 Occ=0.000000D+00 E= 8.268125D-01 + MO Center= 4.6D-01, -1.4D+00, 5.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.024647 6 Cl pz 37 -0.918055 6 Cl pz - 9 -0.442058 1 C pz 31 0.418059 6 Cl px - 35 -0.372352 6 Cl px 29 -0.298390 6 Cl pz - 19 0.266076 3 H s 5 0.254013 1 C pz - 36 -0.174841 6 Cl py 7 -0.173851 1 C px + 33 0.790445 6 Cl pz 37 -0.710792 6 Cl pz + 32 -0.577641 6 Cl py 7 0.514675 1 C px + 36 0.510841 6 Cl py 3 -0.367952 1 C px + 30 0.358284 6 Cl s 34 -0.346145 6 Cl s + 9 -0.327514 1 C pz 4 0.322189 1 C py - Vector 25 Occ=0.000000D+00 E= 8.210670D-01 - MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 + Vector 25 Occ=0.000000D+00 E= 8.311129D-01 + MO Center= 4.7D-01, -1.3D+00, 4.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.018899 6 Cl px 35 -0.915656 6 Cl px - 7 -0.450820 1 C px 33 -0.439012 6 Cl pz - 37 0.395229 6 Cl pz 27 -0.296468 6 Cl px - 23 -0.246342 5 H s 3 0.241388 1 C px - 21 0.221912 4 H s 9 0.199551 1 C pz + 31 0.752952 6 Cl px 35 -0.680655 6 Cl px + 32 -0.594566 6 Cl py 9 0.578096 1 C pz + 36 0.525410 6 Cl py 5 -0.479845 1 C pz + 7 -0.335904 1 C px 30 0.297311 6 Cl s + 34 -0.290683 6 Cl s 4 0.256675 1 C py - Vector 26 Occ=0.000000D+00 E= 9.008198D-01 - MO Center= 1.4D-01, -6.9D-01, 6.2D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 8.537945D-01 + MO Center= 7.7D-01, -2.0D+00, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.345336 6 Cl py 32 -1.046905 6 Cl py - 34 0.940865 6 Cl s 8 0.756386 1 C py - 30 -0.720594 6 Cl s 28 0.289848 6 Cl py - 21 -0.280369 4 H s 23 -0.271758 5 H s - 9 -0.252391 1 C pz 4 -0.250342 1 C py + 31 0.735783 6 Cl px 32 0.710272 6 Cl py + 35 -0.685038 6 Cl px 33 0.662888 6 Cl pz + 36 -0.660508 6 Cl py 37 -0.617090 6 Cl pz + 27 -0.213337 6 Cl px 28 -0.205989 6 Cl py + 29 -0.192199 6 Cl pz 9 -0.155780 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.589245D-01 - MO Center= 9.4D-02, 3.4D-01, 1.7D-01, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.016341D-01 + MO Center= 1.2D-01, -6.5D-01, 9.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.268249 1 C px 3 -0.649331 1 C px - 9 -0.646282 1 C pz 35 -0.597327 6 Cl px - 31 0.471731 6 Cl px 23 0.458937 5 H s - 21 -0.421705 4 H s 5 0.328642 1 C pz - 37 0.309498 6 Cl pz 33 -0.245483 6 Cl pz + 9 0.823278 1 C pz 7 -0.720137 1 C px + 31 -0.580159 6 Cl px 33 0.568120 6 Cl pz + 35 0.561555 6 Cl px 37 -0.544766 6 Cl pz + 5 -0.491827 1 C pz 21 0.455588 4 H s + 3 0.404273 1 C px 6 -0.294219 1 C s - Vector 28 Occ=0.000000D+00 E= 9.754249D-01 - MO Center= -9.0D-02, 2.0D-01, -1.1D-01, r^2= 2.8D+00 + Vector 28 Occ=0.000000D+00 E= 9.921836D-01 + MO Center= -4.0D-01, 5.8D-01, -5.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.294888 1 C pz 5 -0.692292 1 C pz - 7 0.638278 1 C px 37 -0.613670 6 Cl pz - 33 0.481145 6 Cl pz 19 -0.425903 3 H s - 3 -0.367572 1 C px 35 -0.329242 6 Cl px - 21 0.279772 4 H s 31 0.259996 6 Cl px + 24 0.895835 5 H s 20 -0.868011 3 H s + 7 0.850767 1 C px 8 0.830233 1 C py + 9 0.645475 1 C pz 4 -0.583474 1 C py + 3 -0.557843 1 C px 5 -0.467258 1 C pz + 19 0.446057 3 H s 23 -0.404929 5 H s center of mass -------------- - x = 0.41972099 y = 0.37689313 z = 0.76417875 + x = 1.07189001 y = 0.54062018 z = 1.74555132 moments of inertia (a.u.) ------------------ - 850.095252870524 6.261879299730 -9.710954779286 - 6.261879299730 73.609185937404 -166.750591302443 - -9.710954779286 -166.750591302443 800.742655673570 + 2218.892192715430 0.974999256950 -101.102616136121 + 0.974999256950 312.476044957248 -347.670392978714 + -101.102616136121 -347.670392978714 2032.896734638755 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.49 1.99 0.41 1.43 1.19 1.47 - 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.64 0.42 0.21 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.62 2.00 1.96 5.91 1.08 2.95 0.94 2.79 + 1 C 6 6.23 1.99 0.42 1.14 1.27 1.41 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.59 0.21 0.39 + 4 H 1 0.65 0.48 0.17 + 5 H 1 0.61 0.25 0.36 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -145226,19 +100308,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.965977 0.000000 13.580554 - 1 0 1 0 -1.551640 0.000000 14.320328 - 1 0 0 1 -2.016147 0.000000 25.012194 + 1 1 0 0 -3.567771 0.000000 34.409907 + 1 0 1 0 -3.514638 0.000000 18.464499 + 1 0 0 1 -7.004734 0.000000 55.111566 - 2 2 0 0 -19.898184 0.000000 14.704515 - 2 1 1 0 -1.520083 0.000000 1.552968 - 2 1 0 1 -1.259477 0.000000 15.145330 - 2 0 2 0 -45.404277 0.000000 387.011978 - 2 0 1 1 -8.588128 0.000000 88.308381 - 2 0 0 2 -23.410407 0.000000 51.399209 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -22.476734 0.000000 73.895250 + 2 1 1 0 -7.301031 0.000000 16.530281 + 2 1 0 1 -6.609377 0.000000 113.181274 + 2 0 2 0 -104.362348 0.000000 956.471383 + 2 0 1 1 -28.918042 0.000000 191.903409 + 2 0 0 2 -36.764967 0.000000 226.318866 NWChem Gradients Module ----------------------- @@ -145255,42 +100334,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.138876 1.419701 -0.008865 -0.006141 0.017442 -0.007808 - 2 F 0.611125 5.174499 2.202108 0.000486 0.000358 0.001189 - 3 H 0.742169 2.210199 1.667971 0.004550 -0.002766 0.006293 - 4 H 0.778721 1.707453 -1.797490 0.001727 -0.000945 -0.002682 - 5 H -2.166735 1.306789 -0.060417 -0.003237 -0.002766 -0.000113 - 6 Cl 0.562326 -2.705459 0.319785 0.002615 -0.011323 0.003121 + 1 C -0.590412 0.880974 -1.201143 0.068184 -0.077227 -0.012365 + 2 F 1.578783 8.587371 4.118080 0.000300 0.001098 0.000728 + 3 H 0.223548 3.400771 0.612176 0.029784 0.084238 0.040616 + 4 H 0.755519 0.991390 -2.710138 -0.014806 0.014313 0.002120 + 5 H -3.077149 -0.054164 -2.336871 -0.083266 -0.023326 -0.054022 + 6 Cl 1.520083 -4.026217 1.746502 -0.000197 0.000904 0.022923 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 6 - neb: final energy -595.64038258415655 + neb: final energy -595.36011694664796 neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55890260 0.78673064 -1.22432615 2.000 + 2 1.92638230 9.83698244 4.91354437 1.720 + 3 0.36880739 3.78370644 0.93738404 1.300 + 4 0.75378722 0.99230941 -2.72099877 1.300 + 5 -3.38826979 -0.07626062 -2.83540375 1.300 + 6 1.99719019 -4.96611342 2.44219225 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 151 + molecular surface = 153.446 angstrom**2 + molecular volume = 91.946 angstrom**3 + G(cav/disp) = 1.627 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -145299,31 +100404,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12913708 1.29847206 -0.00812852 2.000 - 2 0.96931183 5.05095597 2.75248435 1.720 - 3 0.71523571 2.29789663 1.63841743 1.300 - 4 0.75902530 1.68605903 -1.79801694 1.300 - 5 -2.16529787 1.30059635 -0.06498833 1.300 - 6 0.54455204 -2.55042799 0.33584587 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 166 ) 166 - 2 ( 28, 453 ) 453 - 3 ( 4, 29 ) 29 - 4 ( 11, 169 ) 169 - 5 ( 16, 160 ) 160 - 6 ( 28, 465 ) 465 - number of -cosmo- surface points = 108 - molecular surface = 89.601 angstrom**2 - molecular volume = 55.146 angstrom**3 - G(cav/disp) = 1.308 kcal/mol ...... end of -cosmo- initialization ...... @@ -145359,7 +100439,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 317.8s + Forming initial guess at 317.9s Loading old vectors from job with title : @@ -145367,7 +100447,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 317.8s + Starting SCF solution at 317.9s @@ -145381,288 +100461,277 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.902D+04 #integrals = 1.796D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6470734452 2.14D-02 6.43D-03 311.8 - 2 -595.6471271262 1.48D-03 1.17D-03 311.9 - 3 -595.6471285464 3.12D-04 2.53D-04 312.0 - 4 -595.6471291019 6.58D-05 5.35D-05 312.1 - 5 -595.6471292635 1.29D-05 1.02D-05 312.1 - 6 -595.6471292572 1.37D-06 1.05D-06 312.2 - 7 -595.6471293147 7.64D-07 4.03D-07 312.3 + 1 -595.2441524302 1.75D-02 6.60D-03 317.9 + 2 -595.2441953413 4.86D-04 2.54D-04 318.1 + 3 -595.2441954360 1.43D-04 1.11D-04 318.4 + 4 -595.2441954489 6.86D-05 5.41D-05 318.7 + 5 -595.2441954500 3.37D-05 2.67D-05 318.9 + 6 -595.2441954570 1.66D-05 1.31D-05 319.1 + 7 -595.2441954444 8.15D-06 6.49D-06 319.3 + 8 -595.2441954732 4.01D-06 3.20D-06 319.4 + 9 -595.2441954445 1.97D-06 1.60D-06 319.6 + 10 -595.2441954485 9.74D-07 7.77D-07 319.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6471293147 - (electrostatic) solvation energy = 595.6471293147 (******** kcal/mol) + sol phase energy = -595.2441954485 + (electrostatic) solvation energy = 595.2441954485 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.647129314719 - One-electron energy = -1005.691581663451 - Two-electron energy = 320.760738353359 - Nuclear repulsion energy = 82.817535487460 - COSMO energy = 6.466178507913 + Total SCF energy = -595.244195448488 + One-electron energy = -929.548441168078 + Two-electron energy = 283.743441884867 + Nuclear repulsion energy = 44.512571906198 + COSMO energy = 6.048231928525 - Time for solution = 0.6s + Time for solution = 1.8s Final eigenvalues ----------------- 1 - 1 -104.0600 - 2 -25.8344 - 3 -11.2166 - 4 -10.4512 - 5 -7.9148 - 6 -7.9122 - 7 -7.9122 - 8 -1.2617 - 9 -1.0539 - 10 -0.9047 - 11 -0.5961 - 12 -0.5899 - 13 -0.4637 - 14 -0.4254 - 15 -0.4227 - 16 -0.3671 - 17 -0.3651 - 18 -0.3334 - 19 0.1541 - 20 0.3073 - 21 0.3489 - 22 0.4694 - 23 0.7331 - 24 0.8124 - 25 0.8154 - 26 0.8795 - 27 0.9626 - 28 0.9849 + 1 -103.9801 + 2 -25.7447 + 3 -11.3820 + 4 -10.3695 + 5 -7.8324 + 6 -7.8323 + 7 -7.8323 + 8 -1.1928 + 9 -0.9474 + 10 -0.9145 + 11 -0.5396 + 12 -0.4510 + 13 -0.3695 + 14 -0.3693 + 15 -0.3684 + 16 -0.3017 + 17 -0.3017 + 18 -0.3016 + 19 -0.0617 + 20 0.0386 + 21 0.0975 + 22 0.3076 + 23 0.7234 + 24 0.8312 + 25 0.8569 + 26 0.8651 + 27 0.8862 + 28 0.9842 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.261686D+00 - MO Center= 5.1D-01, 2.6D+00, 1.4D+00, r^2= 4.0D-01 + Vector 8 Occ=2.000000D+00 E=-1.192786D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.819355 2 F s 10 -0.251993 2 F s - 11 0.230062 2 F s + 15 0.843396 2 F s 10 -0.254353 2 F s + 11 0.224247 2 F s - Vector 9 Occ=2.000000D+00 E=-1.053917D+00 - MO Center= 2.0D-01, -8.7D-01, 1.2D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-9.473553D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.513331 6 Cl s 34 0.437845 6 Cl s - 26 -0.412189 6 Cl s 6 0.287027 1 C s + 34 0.563862 6 Cl s 30 0.554871 6 Cl s + 26 -0.465029 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.047263D-01 - MO Center= -3.0D-02, 3.2D-01, -1.3D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.145006D-01 + MO Center= -5.4D-02, 4.6D-01, -9.6D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.587944 1 C s 34 -0.312568 6 Cl s - 30 -0.264556 6 Cl s 26 0.222966 6 Cl s - 2 0.190873 1 C s 1 -0.188761 1 C s + 6 0.603479 1 C s 2 0.238347 1 C s + 21 0.229749 4 H s 1 -0.205324 1 C s - Vector 11 Occ=2.000000D+00 E=-5.960655D-01 - MO Center= -1.7D-01, 6.4D-01, -2.0D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.396386D-01 + MO Center= -5.4D-01, 4.2D-01, -6.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.326769 1 C px 7 0.256314 1 C px - 21 0.223687 4 H s 23 -0.219043 5 H s - 5 -0.201625 1 C pz 22 0.172546 4 H s - 24 -0.169901 5 H s 9 -0.159138 1 C pz + 6 0.393435 1 C s 3 -0.311034 1 C px + 7 -0.267758 1 C px 5 0.255497 1 C pz + 21 -0.218156 4 H s 9 0.197555 1 C pz + 24 0.183672 5 H s 22 -0.181159 4 H s - Vector 12 Occ=2.000000D+00 E=-5.898746D-01 - MO Center= 7.2D-02, 9.0D-01, 3.0D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-4.509599D-01 + MO Center= -4.4D-01, 7.0D-01, -5.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.317203 1 C pz 9 0.279472 1 C pz - 19 0.229406 3 H s 3 0.184104 1 C px - 7 0.161282 1 C px + 9 0.296224 1 C pz 20 0.267834 3 H s + 5 0.246156 1 C pz 24 -0.239750 5 H s + 8 0.225286 1 C py 7 0.208333 1 C px + 4 0.174079 1 C py 3 0.156988 1 C px + 19 0.152988 3 H s 23 -0.150727 5 H s - Vector 13 Occ=2.000000D+00 E=-4.636607D-01 - MO Center= 2.1D-01, -7.0D-01, 1.8D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.694809D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.482438 6 Cl py 36 0.406842 6 Cl py - 28 -0.228492 6 Cl py 8 -0.211325 1 C py - 4 -0.186664 1 C py + 37 0.432407 6 Cl pz 33 0.410745 6 Cl pz + 35 -0.387856 6 Cl px 31 -0.369170 6 Cl px + 29 -0.196462 6 Cl pz 27 0.176496 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.253736D-01 - MO Center= 2.9D-01, -1.1D+00, 2.3D-01, r^2= 2.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.693286D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.500886 6 Cl pz 37 0.469091 6 Cl pz - 31 0.275836 6 Cl px 35 0.258185 6 Cl px - 29 -0.233549 6 Cl pz + 36 0.352171 6 Cl py 32 0.335184 6 Cl py + 35 0.330709 6 Cl px 37 0.323707 6 Cl pz + 31 0.314711 6 Cl px 33 0.308046 6 Cl pz + 28 -0.160251 6 Cl py 27 -0.150468 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.227029D-01 - MO Center= 2.6D-01, -1.3D+00, 1.6D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.684336D-01 + MO Center= 1.0D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.504941 6 Cl px 35 0.474125 6 Cl px - 33 -0.280323 6 Cl pz 37 -0.263212 6 Cl pz - 27 -0.235283 6 Cl px + 36 0.460773 6 Cl py 32 0.436639 6 Cl py + 35 -0.279788 6 Cl px 31 -0.265719 6 Cl px + 37 -0.215803 6 Cl pz 28 -0.208969 6 Cl py + 33 -0.203773 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.670652D-01 - MO Center= 5.1D-01, 2.7D+00, 1.5D+00, r^2= 4.5D-01 + Vector 16 Occ=2.000000D+00 E=-3.016741D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.572234 2 F px 12 0.456630 2 F px - 18 -0.284617 2 F pz 14 -0.227671 2 F pz + 18 0.412145 2 F pz 16 0.378977 2 F px + 17 -0.334620 2 F py 14 0.318238 2 F pz + 12 0.292628 2 F px 13 -0.258380 2 F py - Vector 17 Occ=2.000000D+00 E=-3.650941D-01 - MO Center= 5.1D-01, 2.6D+00, 1.4D+00, r^2= 6.0D-01 + Vector 17 Occ=2.000000D+00 E=-3.016738D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.505941 2 F pz 14 0.400159 2 F pz - 16 0.279139 2 F px 17 -0.265331 2 F py - 12 0.221611 2 F px 13 -0.219540 2 F py + 16 0.518001 2 F px 12 0.399976 2 F px + 18 -0.377089 2 F pz 14 -0.291171 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.333995D-01 - MO Center= 4.3D-01, 2.1D+00, 1.2D+00, r^2= 2.2D+00 + Vector 18 Occ=2.000000D+00 E=-3.016440D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.503749 2 F py 13 0.408536 2 F py - 6 0.306273 1 C s 18 0.247684 2 F pz - 9 0.235525 1 C pz 20 -0.221926 3 H s - 14 0.200042 2 F pz 36 -0.160280 6 Cl py - 5 0.154244 1 C pz + 17 0.546384 2 F py 13 0.421865 2 F py + 18 0.336737 2 F pz 14 0.259993 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.540795D-01 - MO Center= 3.8D-02, 8.3D-02, 5.0D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-6.174271D-02 + MO Center= -3.6D-01, 9.2D-01, -2.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.845097 1 C py 36 0.641738 6 Cl py - 6 -0.569274 1 C s 4 0.377597 1 C py - 34 0.337697 6 Cl s 32 0.289941 6 Cl py - 30 0.155700 6 Cl s + 20 0.528826 3 H s 6 -0.432721 1 C s + 24 0.370494 5 H s 9 -0.230582 1 C pz + 8 0.224427 1 C py 19 0.208242 3 H s + 5 -0.187772 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.072588D-01 - MO Center= -3.7D-01, 7.8D-01, -4.6D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.862398D-02 + MO Center= -2.4D-01, 7.4D-01, -4.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.998160 1 C s 24 -1.365849 5 H s - 22 -1.337526 4 H s 9 -0.587020 1 C pz - 7 -0.395396 1 C px 20 -0.251792 3 H s - 8 0.231862 1 C py 30 0.157754 6 Cl s + 8 0.607641 1 C py 20 -0.454615 3 H s + 4 0.363432 1 C py 7 -0.246580 1 C px + 24 -0.184432 5 H s 6 0.180932 1 C s - Vector 21 Occ=0.000000D+00 E= 3.488998D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 9.747846D-02 + MO Center= -9.8D-01, 3.8D-01, -9.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.530278 4 H s 24 -1.499269 5 H s - 7 -1.236173 1 C px 9 0.744562 1 C pz - 3 -0.248200 1 C px 8 -0.167512 1 C py + 24 0.786462 5 H s 7 0.472056 1 C px + 9 0.384679 1 C pz 20 -0.374966 3 H s + 3 0.275371 1 C px 8 0.229954 1 C py + 6 -0.219052 1 C s 5 0.214331 1 C pz + 23 0.192755 5 H s - Vector 22 Occ=0.000000D+00 E= 4.694242D-01 - MO Center= 3.8D-01, 1.1D+00, 8.5D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.075895D-01 + MO Center= 4.3D-01, 5.3D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.195167 3 H s 9 -1.125284 1 C pz - 6 -0.953266 1 C s 7 -0.595808 1 C px - 8 -0.546000 1 C py 15 -0.387390 2 F s - 17 0.340242 2 F py 24 -0.334446 5 H s - 22 -0.330551 4 H s 5 -0.199479 1 C pz + 22 2.054266 4 H s 6 -1.353566 1 C s + 9 0.820515 1 C pz 7 -0.730585 1 C px + 5 0.197554 1 C pz 3 -0.194471 1 C px - Vector 23 Occ=0.000000D+00 E= 7.331278D-01 - MO Center= 3.5D-01, -1.7D+00, 2.1D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.234246D-01 + MO Center= 9.7D-01, -2.4D+00, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.702093 6 Cl s 34 -1.672302 6 Cl s - 32 -0.490785 6 Cl py 26 -0.386859 6 Cl s - 36 0.338206 6 Cl py 8 -0.196647 1 C py + 30 1.808555 6 Cl s 34 -1.665914 6 Cl s + 26 -0.432373 6 Cl s 4 -0.182161 1 C py - Vector 24 Occ=0.000000D+00 E= 8.123661D-01 - MO Center= 2.6D-01, -1.1D+00, 2.0D-01, r^2= 2.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.312010D-01 + MO Center= 7.7D-01, -2.0D+00, 8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.029774 6 Cl pz 37 -0.938060 6 Cl pz - 31 0.468867 6 Cl px 35 -0.422693 6 Cl px - 29 -0.298255 6 Cl pz 9 -0.275202 1 C pz - 19 0.240716 3 H s 36 -0.241588 6 Cl py - 32 0.221702 6 Cl py 5 0.204310 1 C pz + 32 0.821979 6 Cl py 36 -0.744746 6 Cl py + 33 -0.500818 6 Cl pz 37 0.453607 6 Cl pz + 4 -0.430690 1 C py 31 -0.382315 6 Cl px + 35 0.346495 6 Cl px 30 -0.332655 6 Cl s + 8 0.328526 1 C py 5 0.323359 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.154346D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 8.569289D-01 + MO Center= 6.3D-01, -1.7D+00, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.027474 6 Cl px 35 -0.936878 6 Cl px - 33 -0.497844 6 Cl pz 37 0.454672 6 Cl pz - 7 -0.318148 1 C px 27 -0.297449 6 Cl px - 23 -0.214946 5 H s 21 0.202798 4 H s - 3 0.193212 1 C px 9 0.162737 1 C pz + 31 0.750551 6 Cl px 33 -0.717538 6 Cl pz + 35 -0.694139 6 Cl px 37 0.663855 6 Cl pz + 7 -0.548710 1 C px 9 0.531002 1 C pz + 21 0.342290 4 H s 3 0.338658 1 C px + 5 -0.289533 1 C pz 6 -0.256098 1 C s - Vector 26 Occ=0.000000D+00 E= 8.794680D-01 - MO Center= 1.5D-01, -7.1D-01, 8.3D-02, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.650675D-01 + MO Center= 1.0D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.457538 6 Cl py 34 1.189500 6 Cl s - 32 -1.014873 6 Cl py 8 0.928988 1 C py - 30 -0.831066 6 Cl s 4 -0.307522 1 C py - 35 -0.289215 6 Cl px 28 0.280127 6 Cl py - 6 -0.267382 1 C s 21 -0.217389 4 H s + 32 0.753971 6 Cl py 33 0.710227 6 Cl pz + 36 -0.700674 6 Cl py 31 0.687018 6 Cl px + 37 -0.659990 6 Cl pz 35 -0.638426 6 Cl px + 28 -0.218778 6 Cl py 29 -0.206088 6 Cl pz + 27 -0.199354 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.625826D-01 - MO Center= 7.2D-02, 3.8D-01, 1.6D-01, r^2= 2.7D+00 + Vector 27 Occ=0.000000D+00 E= 8.862179D-01 + MO Center= 9.6D-02, -5.6D-01, 2.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.263858 1 C px 9 -0.711686 1 C pz - 3 -0.651815 1 C px 35 -0.562264 6 Cl px - 23 0.471178 5 H s 21 -0.453771 4 H s - 31 0.391765 6 Cl px 5 0.365586 1 C pz - 37 0.321481 6 Cl pz 33 -0.225287 6 Cl pz + 7 0.823580 1 C px 9 -0.825303 1 C pz + 31 0.564755 6 Cl px 35 -0.531277 6 Cl px + 21 -0.516882 4 H s 3 -0.489303 1 C px + 5 0.451032 1 C pz 33 -0.400859 6 Cl pz + 6 0.381841 1 C s 37 0.376475 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.849296D-01 - MO Center= -1.1D-01, 2.8D-01, -1.4D-01, r^2= 2.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.842193D-01 + MO Center= 6.7D-02, -4.2D-01, -1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.282372 1 C pz 5 -0.709139 1 C pz - 7 0.700569 1 C px 37 -0.570499 6 Cl pz - 3 -0.409915 1 C px 19 -0.404049 3 H s - 33 0.392930 6 Cl pz 35 -0.324964 6 Cl px - 21 0.313289 4 H s 23 0.293137 5 H s + 4 0.803721 1 C py 8 -0.762107 1 C py + 32 0.518495 6 Cl py 36 -0.516600 6 Cl py + 33 -0.350973 6 Cl pz 37 0.349475 6 Cl pz + 3 -0.344401 1 C px 7 0.320655 1 C px + 5 -0.297757 1 C pz 9 0.297453 1 C pz center of mass -------------- - x = 0.51038228 y = 0.40124403 z = 0.92350175 + x = 1.41247089 y = 0.39722659 z = 2.31049985 moments of inertia (a.u.) ------------------ - 826.176821830446 -28.416404681127 -24.525333254221 - -28.416404681127 111.278751085172 -209.138796310860 - -24.525333254221 -209.138796310860 747.437886900285 + 3046.161489855785 28.379461566663 -141.410910382730 + 28.379461566663 421.749877635162 -420.361420782330 + -141.410910382730 -420.361420782330 2801.154684826195 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.63 1.99 0.39 1.47 1.23 1.56 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.46 2.00 1.96 5.91 1.09 2.96 0.92 2.63 + 1 C 6 6.19 1.99 0.43 1.08 1.33 1.36 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.52 0.15 0.37 + 4 H 1 0.67 0.49 0.18 + 5 H 1 0.63 0.20 0.43 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -145671,19 +100740,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.174607 0.000000 16.515332 - 1 0 1 0 -2.166089 0.000000 15.176712 - 1 0 0 1 -2.481243 0.000000 30.208380 + 1 1 0 0 -4.481840 0.000000 45.670583 + 1 0 1 0 -3.106101 0.000000 13.529053 + 1 0 0 1 -8.649157 0.000000 73.774192 - 2 2 0 0 -20.351479 0.000000 19.373471 - 2 1 1 0 -3.311162 0.000000 19.554305 - 2 1 0 1 -2.411590 0.000000 27.075327 - 2 0 2 0 -43.636769 0.000000 360.119869 - 2 0 1 1 -11.055415 0.000000 111.148233 - 2 0 0 2 -25.859915 0.000000 76.024899 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -24.951556 0.000000 115.266425 + 2 1 1 0 -8.162077 0.000000 1.701064 + 2 1 0 1 -10.902242 0.000000 180.113612 + 2 0 2 0 -134.721742 0.000000 1309.175413 + 2 0 1 1 -35.387484 0.000000 224.114238 + 2 0 0 2 -46.054908 0.000000 343.995299 NWChem Gradients Module ----------------------- @@ -145700,42 +100766,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.129137 1.298472 -0.008129 -0.004792 0.011263 -0.006591 - 2 F 0.969312 5.050956 2.752484 -0.001295 0.003804 -0.002022 - 3 H 0.715236 2.297897 1.638417 0.005531 -0.005295 0.007488 - 4 H 0.759025 1.686059 -1.798017 0.002434 0.001778 -0.001357 - 5 H -2.165298 1.300596 -0.064988 -0.003276 0.000071 0.001541 - 6 Cl 0.544552 -2.550428 0.335846 0.001398 -0.011622 0.000942 + 1 C -0.558903 0.786731 -1.224326 0.076100 -0.066677 0.007664 + 2 F 1.926382 9.836982 4.913544 0.000044 0.000134 0.000117 + 3 H 0.368807 3.783706 0.937384 0.019862 0.067629 0.032694 + 4 H 0.753787 0.992309 -2.720999 -0.022049 0.014547 0.011446 + 5 H -3.388270 -0.076261 -2.835404 -0.074976 -0.013143 -0.053853 + 6 Cl 1.997190 -4.966113 2.442192 0.001019 -0.002490 0.001932 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.40 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.40 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 7 - neb: final energy -595.64712931471877 + neb: final energy -595.24419544848763 neb: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.54987652 0.76568389 -1.22925198 2.000 + 2 2.32941892 11.07368127 5.72609598 1.720 + 3 0.50075927 4.19785269 1.21075506 1.300 + 4 0.70123839 1.03438094 -2.82595478 1.300 + 5 -3.71501629 -0.18964030 -3.37185615 1.300 + 6 2.38904929 -5.88498999 3.11695121 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 24, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 156 + molecular surface = 162.534 angstrom**2 + molecular volume = 97.226 angstrom**3 + G(cav/disp) = 1.673 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -145744,477 +100836,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12471383 1.26690698 -0.00448269 2.000 - 2 1.37204077 4.82787767 3.35276503 1.720 - 3 0.70256480 2.31580397 1.62349745 1.300 - 4 0.74560292 1.68181457 -1.79702254 1.300 - 5 -2.15862475 1.29910986 -0.07726772 1.300 - 6 0.56267581 -2.43252475 0.38533641 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 182 ) 182 - 2 ( 29, 475 ) 475 - 3 ( 2, 6 ) 6 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 107 - molecular surface = 91.274 angstrom**2 - molecular volume = 56.301 angstrom**3 - G(cav/disp) = 1.316 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 318.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 318.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.864D+04 #integrals = 1.795D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6516569267 1.19D-02 4.51D-03 312.9 - 2 -595.6516746834 6.86D-04 5.72D-04 313.0 - 3 -595.6516751935 1.41D-04 1.20D-04 313.1 - 4 -595.6516748977 2.57D-05 2.07D-05 313.2 - 5 -595.6516749695 1.76D-06 1.49D-06 313.2 - 6 -595.6516750832 9.22D-07 3.94D-07 313.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6516750832 - (electrostatic) solvation energy = 595.6516750832 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.651675083206 - One-electron energy = -1006.290013868171 - Two-electron energy = 321.008159480755 - Nuclear repulsion energy = 83.157195035001 - COSMO energy = 6.472984269210 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0699 - 2 -25.8253 - 3 -11.2125 - 4 -10.4621 - 5 -7.9258 - 6 -7.9227 - 7 -7.9227 - 8 -1.2513 - 9 -1.0714 - 10 -0.9031 - 11 -0.5955 - 12 -0.5881 - 13 -0.4770 - 14 -0.4310 - 15 -0.4286 - 16 -0.3590 - 17 -0.3585 - 18 -0.3323 - 19 0.1643 - 20 0.3097 - 21 0.3474 - 22 0.4830 - 23 0.7320 - 24 0.8103 - 25 0.8125 - 26 0.8693 - 27 0.9600 - 28 0.9854 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.251330D+00 - MO Center= 7.2D-01, 2.5D+00, 1.8D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821152 2 F s 10 -0.252401 2 F s - 11 0.230278 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.071354D+00 - MO Center= 2.0D-01, -8.0D-01, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.512739 6 Cl s 34 0.423864 6 Cl s - 26 -0.409601 6 Cl s 6 0.298870 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.031347D-01 - MO Center= -2.3D-02, 3.0D-01, -5.2D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.594478 1 C s 34 -0.322163 6 Cl s - 30 -0.273128 6 Cl s 26 0.228017 6 Cl s - 1 -0.187330 1 C s 2 0.184990 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.954692D-01 - MO Center= -1.7D-01, 6.0D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.325507 1 C px 7 0.261248 1 C px - 21 0.217188 4 H s 23 -0.216798 5 H s - 5 -0.192721 1 C pz 22 0.167061 4 H s - 24 -0.167348 5 H s 9 -0.155091 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.881305D-01 - MO Center= 8.4D-02, 8.1D-01, 2.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318559 1 C pz 9 0.286680 1 C pz - 19 0.227012 3 H s 3 0.175808 1 C px - 7 0.157249 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.769944D-01 - MO Center= 2.0D-01, -7.0D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485358 6 Cl py 36 0.388212 6 Cl py - 28 -0.229139 6 Cl py 8 -0.224771 1 C py - 4 -0.210154 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.310051D-01 - MO Center= 3.0D-01, -1.0D+00, 2.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500939 6 Cl pz 37 0.462677 6 Cl pz - 31 0.272599 6 Cl px 35 0.251566 6 Cl px - 29 -0.232682 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.285592D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504792 6 Cl px 35 0.467726 6 Cl px - 33 -0.281059 6 Cl pz 37 -0.260446 6 Cl pz - 27 -0.234351 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.590243D-01 - MO Center= 7.3D-01, 2.6D+00, 1.8D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.582413 2 F px 12 0.463795 2 F px - 18 -0.270911 2 F pz 14 -0.216231 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.584932D-01 - MO Center= 7.2D-01, 2.5D+00, 1.8D+00, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.457508 2 F pz 17 -0.384307 2 F py - 14 0.361730 2 F pz 13 -0.309648 2 F py - 16 0.234798 2 F px 12 0.185861 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.322994D-01 - MO Center= 6.2D-01, 2.2D+00, 1.5D+00, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.449745 2 F py 13 0.367963 2 F py - 18 0.325705 2 F pz 6 0.321668 1 C s - 20 -0.279425 3 H s 14 0.266825 2 F pz - 9 0.237301 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.642646D-01 - MO Center= 5.8D-02, -1.1D-02, 6.3D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.874806 1 C py 36 0.727550 6 Cl py - 6 -0.711308 1 C s 34 0.424068 6 Cl s - 4 0.354718 1 C py 32 0.299860 6 Cl py - 30 0.153352 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.097004D-01 - MO Center= -3.7D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.962788 1 C s 24 -1.375719 5 H s - 22 -1.353485 4 H s 9 -0.634019 1 C pz - 7 -0.422397 1 C px 8 0.260464 1 C py - 20 -0.190638 3 H s 30 0.170933 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.473955D-01 - MO Center= -3.4D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.521424 4 H s 24 -1.499485 5 H s - 7 -1.238081 1 C px 9 0.741499 1 C pz - 3 -0.245561 1 C px 8 -0.167754 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.830366D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.139382 3 H s 9 -1.094850 1 C pz - 6 -0.959381 1 C s 7 -0.575590 1 C px - 8 -0.562246 1 C py 15 -0.361586 2 F s - 17 0.296900 2 F py 24 -0.297908 5 H s - 22 -0.295110 4 H s 5 -0.203537 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.320260D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.697074 6 Cl s 34 -1.701335 6 Cl s - 32 -0.505300 6 Cl py 26 -0.381454 6 Cl s - 36 0.318866 6 Cl py 8 -0.244321 1 C py - 28 0.152773 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.103005D-01 - MO Center= 2.8D-01, -1.1D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.044262 6 Cl pz 37 -0.959834 6 Cl pz - 31 0.451649 6 Cl px 35 -0.409449 6 Cl px - 29 -0.301539 6 Cl pz 36 -0.289134 6 Cl py - 32 0.261345 6 Cl py 19 0.226993 3 H s - 9 -0.220789 1 C pz 5 0.178111 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.125101D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.044465 6 Cl px 35 -0.960598 6 Cl px - 33 -0.489122 6 Cl pz 37 0.450850 6 Cl pz - 27 -0.301527 6 Cl px 7 -0.266333 1 C px - 23 -0.203741 5 H s 21 0.189376 4 H s - 3 0.173749 1 C px 32 0.158775 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.693268D-01 - MO Center= 1.7D-01, -7.4D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.509236 6 Cl py 34 1.303386 6 Cl s - 32 -1.002693 6 Cl py 8 0.987542 1 C py - 30 -0.870100 6 Cl s 35 -0.337661 6 Cl px - 6 -0.327927 1 C s 4 -0.309088 1 C py - 28 0.277401 6 Cl py 31 0.242313 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.599856D-01 - MO Center= 6.3D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.262645 1 C px 9 -0.725513 1 C pz - 3 -0.654942 1 C px 35 -0.551874 6 Cl px - 23 0.477543 5 H s 21 -0.464633 4 H s - 5 0.374724 1 C pz 31 0.356913 6 Cl px - 37 0.321672 6 Cl pz 33 -0.209393 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.853919D-01 - MO Center= -1.1D-01, 3.4D-01, -1.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.303896 1 C pz 7 0.730166 1 C px - 5 -0.718692 1 C pz 37 -0.546650 6 Cl pz - 3 -0.420268 1 C px 19 -0.399981 3 H s - 33 0.345491 6 Cl pz 21 0.325681 4 H s - 23 0.313366 5 H s 35 -0.308288 6 Cl px - - - center of mass - -------------- - x = 0.63095616 y = 0.39426194 z = 1.11414099 - - moments of inertia (a.u.) - ------------------ - 807.264477919747 -59.002589900213 -46.452342513056 - -59.002589900213 164.342855531521 -245.013234941683 - -46.452342513056 -245.013234941683 693.542800262060 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.49 1.24 1.60 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.24 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.37 2.00 1.96 5.91 1.10 2.97 0.90 2.53 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.502345 0.000000 20.455116 - 1 0 1 0 -2.373809 0.000000 14.996149 - 1 0 0 1 -3.048923 0.000000 36.447915 - - 2 2 0 0 -21.124868 0.000000 28.127235 - 2 1 1 0 -4.955148 0.000000 35.476789 - 2 1 0 1 -4.105616 0.000000 45.057997 - 2 0 2 0 -41.508499 0.000000 329.877083 - 2 0 1 1 -13.240105 0.000000 130.348857 - 2 0 0 2 -29.076765 0.000000 109.564655 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.124714 1.266907 -0.004483 -0.002424 0.002308 -0.004051 - 2 F 1.372041 4.827878 3.352765 -0.000298 0.006649 0.000484 - 3 H 0.702565 2.315804 1.623497 0.003303 -0.003981 0.004389 - 4 H 0.745603 1.681815 -1.797023 0.001735 0.001596 -0.000947 - 5 H -2.158625 1.299110 -0.077268 -0.001954 0.000205 0.001254 - 6 Cl 0.562676 -2.432525 0.385336 -0.000361 -0.006778 -0.001129 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.65167508320587 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12724672 1.27755760 -0.00594770 2.000 - 2 1.77946423 4.56656940 3.97593577 1.720 - 3 0.68931321 2.31224061 1.60436441 1.300 - 4 0.73191313 1.67934698 -1.80368653 1.300 - 5 -2.15818548 1.30400494 -0.09210526 1.300 - 6 0.61949493 -2.33230057 0.47643807 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 190 ) 190 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 104 - molecular surface = 92.443 angstrom**2 - molecular volume = 57.027 angstrom**3 - G(cav/disp) = 1.322 kcal/mol ...... end of -cosmo- initialization ...... @@ -146258,7 +100879,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 319.9s + Starting SCF solution at 320.0s @@ -146271,289 +100892,272 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.771D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6524668966 3.90D-03 1.55D-03 313.9 - 2 -595.6524692680 1.44D-04 1.18D-04 314.0 - 3 -595.6524696050 3.05D-05 2.60D-05 314.1 - 4 -595.6524696243 1.71D-06 1.02D-06 314.2 - 5 -595.6524696272 5.58D-07 3.25D-07 314.2 + 1 -595.1562022534 9.56D-03 2.81D-03 320.0 + 2 -595.1562247992 3.91D-04 2.14D-04 320.2 + 3 -595.1562248528 8.68D-05 4.94D-05 320.5 + 4 -595.1562248590 4.39D-05 2.48D-05 320.8 + 5 -595.1562248573 1.69D-05 1.48D-05 321.0 + 6 -595.1562248468 7.54D-06 5.35D-06 321.3 + 7 -595.1562248755 3.60D-06 2.28D-06 321.5 + 8 -595.1562248526 1.68D-06 1.51D-06 321.6 + 9 -595.1562248482 7.53D-07 5.81D-07 321.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6524696272 - (electrostatic) solvation energy = 595.6524696272 (******** kcal/mol) + sol phase energy = -595.1562248482 + (electrostatic) solvation energy = 595.1562248482 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652469627226 - One-electron energy = -1005.397077174090 - Two-electron energy = 320.529160942971 - Nuclear repulsion energy = 82.752516270027 - COSMO energy = 6.462930333865 + Total SCF energy = -595.156224848151 + One-electron energy = -918.710350295731 + Two-electron energy = 278.473789212229 + Nuclear repulsion energy = 38.957790559808 + COSMO energy = 6.122545675543 - Time for solution = 0.4s + Time for solution = 1.9s Final eigenvalues ----------------- 1 - 1 -104.0759 - 2 -25.8134 - 3 -11.2181 - 4 -10.4686 - 5 -7.9324 - 6 -7.9291 - 7 -7.9291 - 8 -1.2383 - 9 -1.0829 - 10 -0.9077 - 11 -0.6003 - 12 -0.5956 - 13 -0.4853 - 14 -0.4338 - 15 -0.4325 - 16 -0.3485 - 17 -0.3484 - 18 -0.3295 - 19 0.1664 - 20 0.3093 - 21 0.3441 - 22 0.4632 - 23 0.7304 - 24 0.8090 - 25 0.8097 - 26 0.8642 - 27 0.9545 - 28 0.9782 + 1 -103.9779 + 2 -25.7450 + 3 -11.3618 + 4 -10.3675 + 5 -7.8304 + 6 -7.8304 + 7 -7.8304 + 8 -1.1930 + 9 -0.9463 + 10 -0.8901 + 11 -0.5073 + 12 -0.3905 + 13 -0.3684 + 14 -0.3684 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0921 + 20 0.0384 + 21 0.0507 + 22 0.3050 + 23 0.7295 + 24 0.8583 + 25 0.8665 + 26 0.8667 + 27 0.9025 + 28 0.9520 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.238346D+00 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.193042D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.826078 2 F s 10 -0.253045 2 F s - 11 0.230062 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-1.082941D+00 - MO Center= 2.2D-01, -7.3D-01, 1.8D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.462566D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.508975 6 Cl s 34 0.411470 6 Cl s - 26 -0.405197 6 Cl s 6 0.312306 1 C s + 34 0.565221 6 Cl s 30 0.554659 6 Cl s + 26 -0.465346 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.077015D-01 - MO Center= -7.2D-03, 2.8D-01, 1.4D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.901045D-01 + MO Center= -4.2D-02, 4.7D-01, -9.9D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.591596 1 C s 34 -0.332447 6 Cl s - 30 -0.284304 6 Cl s 26 0.235894 6 Cl s - 1 -0.185614 1 C s 2 0.182759 1 C s + 6 0.598692 1 C s 2 0.240871 1 C s + 21 0.230887 4 H s 1 -0.204867 1 C s - Vector 11 Occ=2.000000D+00 E=-6.003039D-01 - MO Center= -1.5D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.073154D-01 + MO Center= -4.3D-01, 4.5D-01, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.320681 1 C px 7 0.260269 1 C px - 21 0.218102 4 H s 23 -0.211577 5 H s - 5 -0.201752 1 C pz 9 -0.165000 1 C pz - 22 0.163205 4 H s 24 -0.159003 5 H s + 6 0.468854 1 C s 5 0.309275 1 C pz + 3 -0.264701 1 C px 9 0.257312 1 C pz + 7 -0.227507 1 C px 21 -0.217875 4 H s + 22 -0.200885 4 H s - Vector 12 Occ=2.000000D+00 E=-5.955630D-01 - MO Center= 5.8D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-3.904930D-01 + MO Center= -6.7D-01, 5.8D-01, -7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.317895 1 C pz 9 0.283329 1 C pz - 19 0.230519 3 H s 3 0.187303 1 C px - 7 0.165825 1 C px + 24 0.346628 5 H s 9 -0.267559 1 C pz + 20 -0.262638 3 H s 7 -0.253598 1 C px + 8 -0.210960 1 C py 5 -0.198177 1 C pz + 3 -0.186674 1 C px 23 0.168065 5 H s + 4 -0.151681 1 C py - Vector 13 Occ=2.000000D+00 E=-4.853116D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.683788D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.481024 6 Cl py 36 0.371417 6 Cl py - 8 -0.236829 1 C py 4 -0.225798 1 C py - 28 -0.226655 6 Cl py + 35 0.469644 6 Cl px 31 0.445377 6 Cl px + 37 -0.342229 6 Cl pz 33 -0.324554 6 Cl pz + 27 -0.213105 6 Cl px 29 0.155292 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.337541D-01 - MO Center= 3.3D-01, -1.0D+00, 3.0D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.683669D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.498482 6 Cl pz 37 0.457244 6 Cl pz - 31 0.273547 6 Cl px 35 0.250860 6 Cl px - 29 -0.230991 6 Cl pz + 37 0.410730 6 Cl pz 33 0.389465 6 Cl pz + 35 0.322048 6 Cl px 31 0.305385 6 Cl px + 36 0.258712 6 Cl py 32 0.245471 6 Cl py + 29 -0.186356 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.325065D-01 - MO Center= 2.9D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.683286D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.501438 6 Cl px 35 0.460929 6 Cl px - 33 -0.288028 6 Cl pz 37 -0.264758 6 Cl pz - 27 -0.232309 6 Cl px + 36 0.520077 6 Cl py 32 0.492851 6 Cl py + 28 -0.235857 6 Cl py 37 -0.231488 6 Cl pz + 33 -0.219250 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.484985D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.019329D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.597306 2 F px 12 0.474541 2 F px - 18 -0.238762 2 F pz 14 -0.189956 2 F pz + 17 0.491507 2 F py 18 0.387609 2 F pz + 13 0.379498 2 F py 14 0.299277 2 F pz + 16 0.183451 2 F px - Vector 17 Occ=2.000000D+00 E=-3.484115D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.019258D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.487235 2 F py 18 -0.400410 2 F pz - 13 0.387915 2 F py 14 -0.317351 2 F pz + 18 0.523261 2 F pz 14 0.404022 2 F pz + 17 -0.345761 2 F py 13 -0.266970 2 F py + 16 -0.179214 2 F px - Vector 18 Occ=2.000000D+00 E=-3.295155D-01 - MO Center= 8.5D-01, 2.2D+00, 1.9D+00, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.019256D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.405822 2 F pz 17 0.380410 2 F py - 14 0.331410 2 F pz 20 -0.317969 3 H s - 6 0.308864 1 C s 13 0.310141 2 F py - 9 0.212851 1 C pz 16 0.185262 2 F px - 12 0.151374 2 F px + 16 0.599749 2 F px 12 0.463080 2 F px + 17 -0.253659 2 F py 13 -0.195856 2 F py - Vector 19 Occ=0.000000D+00 E= 1.663712D-01 - MO Center= 7.5D-02, -3.6D-02, 8.4D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-9.207793D-02 + MO Center= -3.8D-01, 1.3D+00, -1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.880485 1 C py 6 -0.793388 1 C s - 36 0.765514 6 Cl py 34 0.470130 6 Cl s - 4 0.342837 1 C py 32 0.303627 6 Cl py - 7 -0.161066 1 C px 35 -0.157451 6 Cl px + 20 0.590900 3 H s 24 0.404819 5 H s + 6 -0.314722 1 C s 19 0.249949 3 H s + 23 0.153143 5 H s - Vector 20 Occ=0.000000D+00 E= 3.092509D-01 - MO Center= -3.7D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.840558D-02 + MO Center= -2.3D-01, 6.4D-01, -4.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.958154 1 C s 24 -1.376887 5 H s - 22 -1.357726 4 H s 9 -0.643794 1 C pz - 7 -0.426712 1 C px 8 0.264169 1 C py - 20 -0.184702 3 H s 30 0.177286 6 Cl s + 8 0.660971 1 C py 4 0.403618 1 C py + 20 -0.352412 3 H s 7 -0.150953 1 C px - Vector 21 Occ=0.000000D+00 E= 3.441236D-01 - MO Center= -3.5D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 5.066835D-02 + MO Center= -9.3D-01, 3.4D-01, -1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.519107 4 H s 24 -1.500629 5 H s - 7 -1.238516 1 C px 9 0.740025 1 C pz - 3 -0.244336 1 C px 8 -0.163488 1 C py + 24 0.628752 5 H s 7 0.481629 1 C px + 9 0.355542 1 C pz 3 0.309347 1 C px + 20 -0.248894 3 H s 5 0.223236 1 C pz + 23 0.191363 5 H s - Vector 22 Occ=0.000000D+00 E= 4.632168D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.050316D-01 + MO Center= 3.8D-01, 5.5D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.059690 3 H s 9 -1.085723 1 C pz - 6 -0.918682 1 C s 7 -0.571174 1 C px - 8 -0.535174 1 C py 22 -0.315393 4 H s - 24 -0.314480 5 H s 15 -0.270900 2 F s - 5 -0.210767 1 C pz 18 0.208051 2 F pz + 22 1.978203 4 H s 6 -1.288842 1 C s + 9 0.838010 1 C pz 7 -0.655407 1 C px + 5 0.217330 1 C pz 3 -0.182421 1 C px - Vector 23 Occ=0.000000D+00 E= 7.303789D-01 - MO Center= 4.0D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.294685D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.717469 6 Cl s 30 1.696626 6 Cl s - 32 -0.504643 6 Cl py 26 -0.379445 6 Cl s - 36 0.304589 6 Cl py 8 -0.261393 1 C py - 28 0.152743 6 Cl py + 30 1.857630 6 Cl s 34 -1.713117 6 Cl s + 26 -0.443506 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.090067D-01 - MO Center= 3.1D-01, -1.0D+00, 2.6D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.582752D-01 + MO Center= 1.1D+00, -2.8D+00, 1.4D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.003573 6 Cl pz 37 -0.925760 6 Cl pz - 31 0.524797 6 Cl px 35 -0.478820 6 Cl px - 36 -0.324524 6 Cl py 32 0.306547 6 Cl py - 29 -0.289335 6 Cl pz 19 0.219179 3 H s - 9 -0.206668 1 C pz 5 0.156341 1 C pz + 32 0.925615 6 Cl py 36 -0.856046 6 Cl py + 33 -0.568423 6 Cl pz 37 0.525683 6 Cl pz + 31 -0.447166 6 Cl px 35 0.413573 6 Cl px + 4 -0.271301 1 C py 28 -0.268999 6 Cl py + 9 -0.242822 1 C pz 8 0.221796 1 C py - Vector 25 Occ=0.000000D+00 E= 8.096781D-01 - MO Center= 2.9D-01, -1.0D+00, 2.3D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.664634D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.008083 6 Cl px 35 -0.930602 6 Cl px - 33 -0.569100 6 Cl pz 37 0.525942 6 Cl pz - 27 -0.290675 6 Cl px 7 -0.247394 1 C px - 23 -0.196820 5 H s 21 0.194085 4 H s - 3 0.164257 1 C px 29 0.164092 6 Cl pz + 31 0.932666 6 Cl px 35 -0.866398 6 Cl px + 33 -0.821512 6 Cl pz 37 0.763137 6 Cl pz + 27 -0.270671 6 Cl px 29 0.238413 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.642396D-01 - MO Center= 2.1D-01, -7.3D-01, 1.6D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.667246D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.523147 6 Cl py 34 1.344932 6 Cl s - 8 0.999890 1 C py 32 -0.995886 6 Cl py - 30 -0.878481 6 Cl s 35 -0.368742 6 Cl px - 6 -0.352254 1 C s 4 -0.305815 1 C py - 37 -0.282668 6 Cl pz 28 0.276158 6 Cl py + 32 0.767393 6 Cl py 33 0.721476 6 Cl pz + 36 -0.712961 6 Cl py 31 0.669987 6 Cl px + 37 -0.670298 6 Cl pz 35 -0.622462 6 Cl px + 28 -0.222698 6 Cl py 29 -0.209373 6 Cl pz + 27 -0.194431 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.544649D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.024520D-01 + MO Center= -3.1D-01, 2.8D-01, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.264178 1 C px 9 -0.729192 1 C pz - 3 -0.655336 1 C px 35 -0.556812 6 Cl px - 23 0.475124 5 H s 21 -0.467275 4 H s - 5 0.376921 1 C pz 31 0.350070 6 Cl px - 37 0.322852 6 Cl pz 33 -0.203176 6 Cl pz + 9 -0.995349 1 C pz 7 0.908446 1 C px + 21 -0.596595 4 H s 3 -0.583956 1 C px + 5 0.569288 1 C pz 6 0.417041 1 C s + 22 -0.277090 4 H s 32 -0.158771 6 Cl py + 31 0.157903 6 Cl px 36 0.150185 6 Cl py - Vector 28 Occ=0.000000D+00 E= 9.781874D-01 - MO Center= -1.1D-01, 3.6D-01, -1.3D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.520238D-01 + MO Center= -1.3D-01, 5.7D-02, -4.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.342700 1 C pz 7 0.744962 1 C px - 5 -0.716059 1 C pz 37 -0.538329 6 Cl pz - 19 -0.437326 3 H s 3 -0.408428 1 C px - 33 0.324208 6 Cl pz 21 0.314172 4 H s - 23 0.303234 5 H s 35 -0.295785 6 Cl px + 4 0.913027 1 C py 8 -0.791596 1 C py + 3 -0.441701 1 C px 7 0.410917 1 C px + 32 0.284929 6 Cl py 36 -0.275682 6 Cl py + 5 -0.260887 1 C pz 9 0.218914 1 C pz + 33 -0.198458 6 Cl pz 37 0.191988 6 Cl pz center of mass -------------- - x = 0.77112267 y = 0.37493975 z = 1.33107500 + x = 1.72003320 y = 0.27338678 z = 2.87003445 moments of inertia (a.u.) ------------------ - 798.145533487584 -81.968288775405 -73.915347547472 - -81.968288775405 230.374168585703 -272.127378425014 - -73.915347547472 -272.127378425014 644.694843000783 + 3995.031311709311 35.511870485641 -192.580152402328 + 35.511870485641 550.344009856947 -500.621298820101 + -192.580152402328 -500.621298820101 3678.390582504295 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.89 2.48 + 1 C 6 6.17 1.99 0.45 1.03 1.38 1.32 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.49 0.22 + 5 H 1 0.70 0.18 0.52 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -146562,19 +101166,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.911329 0.000000 25.046152 - 1 0 1 0 -2.438853 0.000000 14.410953 - 1 0 0 1 -3.731301 0.000000 43.555756 + 1 1 0 0 -5.102074 0.000000 55.766331 + 1 0 1 0 -2.757691 0.000000 9.254998 + 1 0 0 1 -9.974530 0.000000 92.160467 - 2 2 0 0 -22.211209 0.000000 40.788359 - 2 1 1 0 -6.457663 0.000000 47.605319 - 2 1 0 1 -6.377147 0.000000 68.681975 - 2 0 2 0 -39.517306 0.000000 299.815658 - 2 0 1 1 -15.332016 0.000000 145.032098 - 2 0 0 2 -33.236029 0.000000 151.967438 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -28.354018 0.000000 162.222220 + 2 1 1 0 -10.219106 0.000000 -5.849058 + 2 1 0 1 -16.673088 0.000000 261.844388 + 2 0 2 0 -167.490831 0.000000 1714.646080 + 2 0 1 1 -42.748479 0.000000 255.997390 + 2 0 0 2 -57.490446 0.000000 490.142843 NWChem Gradients Module ----------------------- @@ -146591,46 +101192,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.127247 1.277558 -0.005948 -0.001650 -0.001490 -0.003632 - 2 F 1.779464 4.566569 3.975936 0.002373 0.007652 0.006286 - 3 H 0.689313 2.312241 1.604364 0.000782 -0.002636 0.000126 - 4 H 0.731913 1.679347 -1.803687 0.000456 0.000114 -0.001035 - 5 H -2.158185 1.304005 -0.092105 -0.001262 -0.000165 -0.000028 - 6 Cl 0.619495 -2.332301 0.476438 -0.000698 -0.003474 -0.001717 + 1 C -0.549877 0.765684 -1.229252 0.057310 -0.046039 0.021533 + 2 F 2.329419 11.073681 5.726096 0.000027 0.000063 0.000068 + 3 H 0.500759 4.197853 1.210755 0.011665 0.048402 0.022951 + 4 H 0.701238 1.034381 -2.825955 -0.009263 0.008810 0.002147 + 5 H -3.715016 -0.189640 -3.371856 -0.059763 -0.010919 -0.047039 + 6 Cl 2.389049 -5.884990 3.116951 0.000023 -0.000316 0.000340 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65246962722608 - neb: sum0a,sum0b,sum0,sum0_old= 1.9768332635531325E-002 4.8910591779441362E-002 4.8910591779441362E-002 1.9768332635531325E-002 1 F 5.0000000000000010E-002 - neb: sum,sum0,sum0_old= 9.6046536616280542E-002 4.8910591779441362E-002 1.9768332635531325E-002 - neb: ||,= 1.4059990268677759E-002 9.6046536616280542E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 + neb: finished bead 8 + neb: final energy -595.15622484815060 + neb: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.54163727 0.74893902 -1.23267932 2.000 + 2 2.69454775 12.53390999 6.46875233 1.720 + 3 0.62349295 4.70037899 1.47471087 1.300 + 4 0.65522317 1.07135862 -2.93810876 1.300 + 5 -4.03604649 -0.35614097 -3.88812565 1.300 + 6 2.62854237 -6.81287755 3.47209568 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 28, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 162 + molecular surface = 168.776 angstrom**2 + molecular volume = 100.530 angstrom**3 + G(cav/disp) = 1.704 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -146639,31 +101262,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24354507 2.29170199 0.03199950 2.000 - 2 -0.43170138 4.96276697 0.35710500 1.720 - 3 0.81522772 1.77427715 1.67707427 1.300 - 4 0.76995230 1.76617371 -1.67584729 1.300 - 5 -2.06718119 1.36704594 -0.01169446 1.300 - 6 0.58972978 -3.41465368 0.29879427 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 174 ) 174 - 2 ( 23, 359 ) 359 - 3 ( 10, 133 ) 133 - 4 ( 10, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 507 ) 507 - number of -cosmo- surface points = 105 - molecular surface = 90.159 angstrom**2 - molecular volume = 55.636 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -146699,7 +101297,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 320.9s + Forming initial guess at 322.0s Loading old vectors from job with title : @@ -146707,7 +101305,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 320.9s + Starting SCF solution at 322.0s @@ -146721,938 +101319,43 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.682D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7584652475 1.24D-02 2.99D-03 314.9 - 2 -595.7584843970 1.01D-03 3.79D-04 314.9 - 3 -595.7584837725 1.58D-04 5.98D-05 315.0 - 4 -595.7584840925 2.55D-05 9.55D-06 315.1 - 5 -595.7584840359 3.63D-06 1.35D-06 315.2 - 6 -595.7584840372 1.48D-07 5.46D-08 315.2 + 1 -595.0900809451 7.16D-03 2.62D-03 322.0 + 2 -595.0900898641 3.62D-04 3.12D-04 322.3 + 3 -595.0900900634 3.31D-04 2.52D-04 322.7 + 4 -595.0900901208 1.82D-04 1.26D-04 323.1 + 5 -595.0900901776 1.07D-04 8.13D-05 323.5 + 6 -595.0900901870 3.71D-05 2.83D-05 323.8 + 7 -595.0900901898 2.42D-05 1.94D-05 324.1 + 8 -595.0900901905 1.13D-05 1.03D-05 324.4 + 9 -595.0900902007 9.11D-06 5.98D-06 324.7 + 10 -595.0900901880 5.20D-06 4.29D-06 324.9 + 11 -595.0900901770 4.13D-06 2.62D-06 325.1 + 12 -595.0900901894 2.43D-06 1.86D-06 325.3 + 13 -595.0900901937 1.97D-06 1.11D-06 325.5 + 14 -595.0900901859 1.17D-06 8.20D-07 325.7 + 15 -595.0900902038 1.02D-06 4.98D-07 325.9 + 16 -595.0900902016 5.32D-07 4.30D-07 326.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7584840372 - (electrostatic) solvation energy = 595.7584840372 (******** kcal/mol) + sol phase energy = -595.0900902016 + (electrostatic) solvation energy = 595.0900902016 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.758484037160 - One-electron energy = -1003.170220301783 - Two-electron energy = 319.020503649781 - Nuclear repulsion energy = 81.850105027968 - COSMO energy = 6.541127586874 + Total SCF energy = -595.090090201649 + One-electron energy = -910.287937163180 + Two-electron energy = 274.335426140512 + Nuclear repulsion energy = 34.784239076879 + COSMO energy = 6.078181744140 - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9721 - 2 -26.1073 - 3 -11.2216 - 4 -10.3611 - 5 -7.8239 - 6 -7.8239 - 7 -7.8239 - 8 -1.5348 - 9 -0.9471 - 10 -0.9241 - 11 -0.6617 - 12 -0.6529 - 13 -0.6193 - 14 -0.5044 - 15 -0.5027 - 16 -0.3625 - 17 -0.3623 - 18 -0.3589 - 19 0.3028 - 20 0.3445 - 21 0.3649 - 22 0.3851 - 23 0.7439 - 24 0.8681 - 25 0.8728 - 26 0.8825 - 27 0.9582 - 28 0.9608 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.471325D-01 - MO Center= 1.9D-01, -9.8D-01, 1.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.476676 6 Cl s 30 0.472649 6 Cl s - 26 -0.395458 6 Cl s 6 0.286541 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.240768D-01 - MO Center= -7.9D-03, 4.5D-01, 7.0D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.495080 1 C s 34 -0.304414 6 Cl s - 30 -0.288981 6 Cl s 26 0.244811 6 Cl s - 15 -0.242982 2 F s 2 0.181887 1 C s - 1 -0.171556 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.616631D-01 - MO Center= -1.8D-01, 1.9D+00, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.322201 2 F pz 14 0.299507 2 F pz - 16 0.237373 2 F px 5 0.219142 1 C pz - 12 0.220129 2 F px 9 0.203994 1 C pz - - Vector 12 Occ=2.000000D+00 E=-6.528522D-01 - MO Center= -2.0D-01, 2.0D+00, 5.0D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.350790 2 F px 12 0.325460 2 F px - 18 -0.240199 2 F pz 14 -0.222619 2 F pz - 7 0.214621 1 C px 3 0.208672 1 C px - - Vector 13 Occ=2.000000D+00 E=-6.192815D-01 - MO Center= -1.8D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.467886 2 F py 13 0.394524 2 F py - 4 -0.266603 1 C py 18 0.159676 2 F pz - - Vector 14 Occ=2.000000D+00 E=-5.044458D-01 - MO Center= -2.7D-01, 1.7D+00, 1.7D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.422650 2 F px 12 0.354633 2 F px - 3 -0.294011 1 C px 24 0.231417 5 H s - 23 0.212428 5 H s 19 -0.168960 3 H s - 20 -0.161703 3 H s 7 -0.157723 1 C px - - Vector 15 Occ=2.000000D+00 E=-5.027129D-01 - MO Center= -2.5D-02, 1.7D+00, 1.7D-03, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.410666 2 F pz 14 0.344573 2 F pz - 5 -0.293042 1 C pz 22 0.238384 4 H s - 21 0.217301 4 H s 9 -0.162043 1 C pz - 19 -0.160932 3 H s 20 -0.154743 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.624677D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.580263 6 Cl pz 33 0.549138 6 Cl pz - 29 -0.262867 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623185D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.581139 6 Cl px 31 0.550295 6 Cl px - 27 -0.263385 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589043D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.575267 6 Cl py 32 0.552386 6 Cl py - 28 -0.263545 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.028227D-01 - MO Center= -4.1D-02, 9.9D-01, 9.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.840971 1 C s 20 -1.156892 3 H s - 22 -0.953962 4 H s 24 -0.940317 5 H s - 8 -0.893727 1 C py 15 0.275028 2 F s - 4 -0.213085 1 C py 7 0.176827 1 C px - 17 -0.151951 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.444862D-01 - MO Center= -1.9D-01, 1.0D+00, -2.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.088702 1 C s 22 -1.045820 4 H s - 24 -0.885916 5 H s 9 -0.831902 1 C pz - 20 0.760875 3 H s 7 -0.452976 1 C px - 15 -0.411190 2 F s 8 0.362749 1 C py - 17 0.346979 2 F py 5 -0.183741 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.649188D-01 - MO Center= -4.0D-01, 8.4D-01, -3.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.529002 5 H s 22 1.407978 4 H s - 7 -1.194586 1 C px 9 0.655687 1 C pz - 3 -0.282661 1 C px 5 0.156753 1 C pz - 16 0.153821 2 F px - - Vector 22 Occ=0.000000D+00 E= 3.851182D-01 - MO Center= 2.3D-01, 1.1D+00, 5.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.568000 3 H s 9 -0.937598 1 C pz - 6 -0.864651 1 C s 8 -0.608168 1 C py - 15 0.513735 2 F s 7 -0.502130 1 C px - 24 -0.435923 5 H s 17 -0.401453 2 F py - 22 -0.373397 4 H s 5 -0.203932 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.438726D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.744103 6 Cl s 34 -1.608182 6 Cl s - 26 -0.416434 6 Cl s 6 -0.398137 1 C s - 4 -0.262049 1 C py 32 -0.195460 6 Cl py - 20 0.185636 3 H s 36 0.176366 6 Cl py - 8 0.151545 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.680964D-01 - MO Center= 2.5D-01, -1.4D+00, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.826506 6 Cl pz 31 0.815388 6 Cl px - 37 0.763410 6 Cl pz 35 -0.753427 6 Cl px - 9 0.369281 1 C pz 7 -0.361593 1 C px - 21 0.250165 4 H s 29 0.240259 6 Cl pz - 27 -0.237005 6 Cl px 23 -0.169400 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.727967D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.845416 6 Cl px 33 0.807457 6 Cl pz - 35 -0.782927 6 Cl px 37 -0.748837 6 Cl pz - 9 -0.349004 1 C pz 7 -0.339617 1 C px - 27 -0.245560 6 Cl px 29 -0.234465 6 Cl pz - 23 -0.201736 5 H s 19 0.174671 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.824748D-01 - MO Center= 1.9D-01, -9.8D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.025960 6 Cl py 36 -0.922821 6 Cl py - 4 -0.501598 1 C py 8 0.376329 1 C py - 6 -0.337312 1 C s 28 -0.299734 6 Cl py - 33 0.236548 6 Cl pz 37 -0.223893 6 Cl pz - 20 0.218561 3 H s 19 0.175776 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.582148D-01 - MO Center= -1.6D-01, 1.0D+00, -1.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.202714 1 C pz 7 0.788656 1 C px - 5 -0.639077 1 C pz 19 -0.515980 3 H s - 3 -0.421620 1 C px 33 0.313979 6 Cl pz - 37 -0.315519 6 Cl pz 23 0.298938 5 H s - 21 0.246758 4 H s 31 0.188714 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.608215D-01 - MO Center= -5.1D-02, 9.3D-01, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.117969 1 C px 9 -0.728475 1 C pz - 3 -0.617127 1 C px 21 -0.473817 4 H s - 23 0.447410 5 H s 5 0.407314 1 C pz - 35 -0.350828 6 Cl px 31 0.348356 6 Cl px - 37 0.240996 6 Cl pz 33 -0.239670 6 Cl pz - - - center of mass - -------------- - x = 0.13062949 y = 0.10616560 z = 0.25519895 - - moments of inertia (a.u.) - ------------------ - 952.818655114922 118.794537936475 -0.941352477758 - 118.794537936475 27.539641859129 2.997890092184 - -0.941352477758 2.997890092184 966.900239103310 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.03 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.49 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.496841 0.000000 4.196822 - 1 0 1 0 2.239041 0.000000 5.273499 - 1 0 0 1 -0.422158 0.000000 8.474977 - - 2 2 0 0 -20.557845 0.000000 13.476121 - 2 1 1 0 2.763666 0.000000 -56.883609 - 2 1 0 1 -0.066981 0.000000 1.662359 - 2 0 2 0 -40.241721 0.000000 459.526751 - 2 0 1 1 0.396045 0.000000 -0.954912 - 2 0 0 2 -20.248315 0.000000 8.292765 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.243545 2.291702 0.032000 -0.009614 -0.002032 -0.008886 - 2 F -0.431701 4.962767 0.357105 0.010079 -0.000345 0.016124 - 3 H 0.815228 1.774277 1.677074 -0.000452 0.015267 0.001477 - 4 H 0.769952 1.766174 -1.675847 0.001496 -0.010523 -0.005516 - 5 H -2.067181 1.367046 -0.011694 -0.000840 -0.009434 -0.003563 - 6 Cl 0.589730 -3.414654 0.298794 -0.000669 0.007067 0.000364 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75848403715963 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21487223 2.23730518 0.04581545 2.000 - 2 -0.14814683 4.97440017 0.86262798 1.720 - 3 0.80328546 1.75035832 1.67559480 1.300 - 4 0.75140343 1.77425805 -1.72989587 1.300 - 5 -2.11050546 1.36970706 -0.04367270 1.300 - 6 0.62178628 -3.16619345 0.35685208 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 17, 169 ) 169 - 2 ( 24, 369 ) 369 - 3 ( 9, 121 ) 121 - 4 ( 9, 146 ) 146 - 5 ( 14, 143 ) 143 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 101 - molecular surface = 89.653 angstrom**2 - molecular volume = 55.283 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 321.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 321.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 101 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 101 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.907D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7366675352 1.78D-02 4.41D-03 315.8 - 2 -595.7366908702 2.58D-04 9.99D-05 315.9 - 3 -595.7366908278 2.52D-05 8.77D-06 316.0 - 4 -595.7366908457 3.18D-06 1.25D-06 316.0 - 5 -595.7366907294 1.11D-06 3.66D-07 316.1 - 6 -595.7366906643 3.47D-06 1.15D-06 316.2 - 7 -595.7366906032 2.69D-07 9.82D-08 316.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7366906032 - (electrostatic) solvation energy = 595.7366906032 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.736690603166 - One-electron energy = -1004.705562282960 - Two-electron energy = 319.906231068203 - Nuclear repulsion energy = 82.467194352505 - COSMO energy = 6.595446259085 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9721 - 2 -26.0895 - 3 -11.2267 - 4 -10.3611 - 5 -7.8239 - 6 -7.8238 - 7 -7.8238 - 8 -1.4999 - 9 -0.9509 - 10 -0.9196 - 11 -0.6526 - 12 -0.6271 - 13 -0.5852 - 14 -0.5058 - 15 -0.5018 - 16 -0.3628 - 17 -0.3626 - 18 -0.3573 - 19 0.2876 - 20 0.3099 - 21 0.3572 - 22 0.3876 - 23 0.7436 - 24 0.8658 - 25 0.8746 - 26 0.8987 - 27 0.9589 - 28 0.9696 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.499939D+00 - MO Center= -7.9D-02, 2.5D+00, 4.3D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.780620 2 F s 10 -0.246115 2 F s - 11 0.234597 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.508957D-01 - MO Center= 2.1D-01, -8.5D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.466396 6 Cl s 34 0.468234 6 Cl s - 26 -0.389918 6 Cl s 6 0.298449 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.195875D-01 - MO Center= 3.2D-02, 3.9D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.500337 1 C s 34 -0.318595 6 Cl s - 30 -0.297889 6 Cl s 26 0.253361 6 Cl s - 15 -0.218594 2 F s 2 0.181454 1 C s - 1 -0.171729 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.526489D-01 - MO Center= -8.2D-02, 1.8D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.260420 1 C pz 18 0.243751 2 F pz - 17 -0.229415 2 F py 14 0.226984 2 F pz - 9 0.215348 1 C pz 13 -0.204309 2 F py - 16 0.166292 2 F px 19 0.158797 3 H s - 12 0.153344 2 F px - - Vector 12 Occ=2.000000D+00 E=-6.270886D-01 - MO Center= -1.4D-01, 1.9D+00, 1.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.363243 2 F px 12 0.333383 2 F px - 7 0.239627 1 C px 3 0.228939 1 C px - 18 -0.195655 2 F pz 14 -0.179743 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.852272D-01 - MO Center= -6.9D-02, 2.2D+00, 3.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.367874 2 F py 18 0.329385 2 F pz - 13 0.306573 2 F py 14 0.284053 2 F pz - 4 -0.236834 1 C py 8 -0.165836 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.058028D-01 - MO Center= -1.5D-01, 1.7D+00, 5.7D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.343982 2 F px 12 0.290161 2 F px - 18 -0.264013 2 F pz 3 -0.228713 1 C px - 22 -0.225080 4 H s 14 -0.223361 2 F pz - 24 0.201882 5 H s 21 -0.199011 4 H s - 23 0.179223 5 H s 5 0.178202 1 C pz - - Vector 15 Occ=2.000000D+00 E=-5.017600D-01 - MO Center= -3.0D-02, 1.8D+00, 3.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.290022 2 F pz 16 0.278940 2 F px - 17 -0.251713 2 F py 14 0.247335 2 F pz - 12 0.236042 2 F px 19 -0.218734 3 H s - 5 -0.213398 1 C pz 13 -0.207644 2 F py - 3 -0.185952 1 C px 20 -0.172677 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.628277D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.552943 6 Cl pz 33 0.523129 6 Cl pz - 29 -0.250438 6 Cl pz 35 0.168444 6 Cl px - 31 0.159446 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.625715D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.556717 6 Cl px 31 0.526825 6 Cl px - 27 -0.252174 6 Cl px 37 -0.164658 6 Cl pz - 33 -0.155737 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.572873D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.573030 6 Cl py 32 0.547727 6 Cl py - 28 -0.261370 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.875933D-01 - MO Center= -1.9D-02, 1.4D+00, 2.3D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.049304 3 H s 8 0.913737 1 C py - 6 -0.589422 1 C s 15 -0.446804 2 F s - 17 0.367006 2 F py 9 -0.339477 1 C pz - 4 0.333942 1 C py 7 -0.306000 1 C px - 13 0.201776 2 F py 24 0.179191 5 H s - - Vector 20 Occ=0.000000D+00 E= 3.098772D-01 - MO Center= -3.3D-01, 8.2D-01, -3.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.060457 1 C s 24 -1.261302 5 H s - 22 -1.247951 4 H s 20 -0.426566 3 H s - 9 -0.408668 1 C pz 8 -0.254477 1 C py - 7 -0.219021 1 C px 1 -0.169005 1 C s - 30 0.162747 6 Cl s 17 0.157162 2 F py - - Vector 21 Occ=0.000000D+00 E= 3.571799D-01 - MO Center= -3.3D-01, 8.6D-01, -4.1D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.428274 5 H s 22 1.413425 4 H s - 7 -1.167731 1 C px 9 0.614663 1 C pz - 3 -0.285425 1 C px 8 -0.159280 1 C py - 5 0.152416 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.875990D-01 - MO Center= 3.0D-01, 1.0D+00, 6.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.862087 3 H s 9 -1.228954 1 C pz - 6 -0.738428 1 C s 22 -0.653635 4 H s - 7 -0.582195 1 C px 24 -0.496526 5 H s - 8 -0.384172 1 C py 15 0.362898 2 F s - 17 -0.311479 2 F py 5 -0.250172 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.435965D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.739193 6 Cl s 34 -1.597713 6 Cl s - 26 -0.416609 6 Cl s 6 -0.345395 1 C s - 4 -0.253027 1 C py 32 -0.223661 6 Cl py - 36 0.210920 6 Cl py 20 0.193249 3 H s - 8 0.176052 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.657944D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.942307 6 Cl px 35 -0.866573 6 Cl px - 33 -0.655759 6 Cl pz 37 0.603035 6 Cl pz - 7 -0.418037 1 C px 9 0.304838 1 C pz - 27 -0.274210 6 Cl px 21 0.243983 4 H s - 23 -0.211045 5 H s 29 0.190829 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.746112D-01 - MO Center= 2.7D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.964325 6 Cl pz 37 -0.895482 6 Cl pz - 31 0.676648 6 Cl px 35 -0.627171 6 Cl px - 9 -0.500977 1 C pz 7 -0.319921 1 C px - 29 -0.279937 6 Cl pz 20 0.262264 3 H s - 19 0.202296 3 H s 27 -0.196493 6 Cl px - - Vector 26 Occ=0.000000D+00 E= 8.986573D-01 - MO Center= 2.2D-01, -9.6D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.067802 6 Cl py 36 -0.959563 6 Cl py - 4 -0.465092 1 C py 8 0.353727 1 C py - 28 -0.311494 6 Cl py 6 -0.278395 1 C s - 20 0.208095 3 H s 19 0.172037 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.589439D-01 - MO Center= -1.5D-01, 9.4D-01, -1.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.270603 1 C pz 7 0.785093 1 C px - 5 -0.644077 1 C pz 19 -0.486532 3 H s - 3 -0.425718 1 C px 37 -0.341604 6 Cl pz - 33 0.334851 6 Cl pz 23 0.291597 5 H s - 21 0.254826 4 H s 20 -0.211579 3 H s - - Vector 28 Occ=0.000000D+00 E= 9.696247D-01 - MO Center= -1.9D-02, 8.6D-01, 1.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.065304 1 C px 9 -0.707533 1 C pz - 3 -0.620489 1 C px 21 -0.472538 4 H s - 23 0.442475 5 H s 5 0.399012 1 C pz - 35 -0.396961 6 Cl px 31 0.384991 6 Cl px - 37 0.254022 6 Cl pz 33 -0.247291 6 Cl pz - - - center of mass - -------------- - x = 0.22887085 y = 0.22565039 z = 0.42496007 - - moments of inertia (a.u.) - ------------------ - 897.372444648321 92.328303162978 1.357676849442 - 92.328303162978 28.588990012425 -36.429819541530 - 1.357676849442 -36.429819541530 901.953790373947 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.23 1.99 0.38 1.51 1.05 1.31 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.76 0.50 0.25 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.79 0.47 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.627574 0.000000 7.391995 - 1 0 1 0 1.879722 0.000000 9.262467 - 1 0 0 1 -0.696881 0.000000 14.007056 - - 2 2 0 0 -20.509686 0.000000 12.711165 - 2 1 1 0 2.274132 0.000000 -43.136263 - 2 1 0 1 -0.091297 0.000000 2.701133 - 2 0 2 0 -39.456193 0.000000 431.244240 - 2 0 1 1 -0.520750 0.000000 19.830654 - 2 0 0 2 -20.413035 0.000000 14.676641 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.214872 2.237305 0.045815 0.000722 -0.025969 -0.015871 - 2 F -0.148147 4.974400 0.862628 0.019625 0.018551 0.039675 - 3 H 0.803285 1.750358 1.675595 -0.008084 0.037324 -0.003332 - 4 H 0.751403 1.774258 -1.729896 0.001595 -0.020355 -0.013923 - 5 H -2.110505 1.369707 -0.043673 -0.012714 -0.022694 -0.007536 - 6 Cl 0.621786 -3.166193 0.356852 -0.001145 0.013143 0.000988 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.73669060316604 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.20076067 1.99643298 0.02481106 2.000 - 2 0.10675295 5.06693606 1.31683467 1.720 - 3 0.81007277 1.86664250 1.70513117 1.300 - 4 0.77160178 1.74235162 -1.76978045 1.300 - 5 -2.14702352 1.33626088 -0.05056922 1.300 - 6 0.60411780 -3.02980297 0.34627221 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 165 ) 165 - 2 ( 24, 386 ) 386 - 3 ( 8, 108 ) 108 - 4 ( 10, 152 ) 152 - 5 ( 14, 145 ) 145 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.170 angstrom**2 - molecular volume = 54.891 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 322.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 322.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.932D+04 #integrals = 1.749D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6861783886 1.07D-02 3.35D-03 316.9 - 2 -595.6861886474 2.48D-04 1.25D-04 317.0 - 3 -595.6861883663 3.84D-05 1.50D-05 317.1 - 4 -595.6861884734 5.55D-06 2.14D-06 317.1 - 5 -595.6861883472 5.74D-07 2.80D-07 317.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6861883472 - (electrostatic) solvation energy = 595.6861883472 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.686188347215 - One-electron energy = -1002.472204907177 - Two-electron energy = 319.036410513744 - Nuclear repulsion energy = 81.165794781103 - COSMO energy = 6.583811265115 - - Time for solution = 0.4s + Time for solution = 4.1s Final eigenvalues @@ -147660,243 +101363,233 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 -103.9778 - 2 -26.0224 - 3 -11.2429 - 4 -10.3669 - 5 -7.8298 - 6 -7.8295 - 7 -7.8295 - 8 -1.4144 - 9 -0.9626 - 10 -0.9207 - 11 -0.6381 - 12 -0.6011 - 13 -0.5044 - 14 -0.4976 - 15 -0.4711 - 16 -0.3674 - 17 -0.3670 - 18 -0.3565 - 19 0.1975 - 20 0.3001 - 21 0.3512 - 22 0.3704 - 23 0.7418 - 24 0.8564 - 25 0.8622 - 26 0.9188 - 27 0.9574 - 28 0.9600 + 2 -25.7453 + 3 -11.3582 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8774 + 11 -0.4990 + 12 -0.3685 + 13 -0.3684 + 14 -0.3684 + 15 -0.3403 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1119 + 20 0.0138 + 21 0.0366 + 22 0.2933 + 23 0.7299 + 24 0.8656 + 25 0.8667 + 26 0.8667 + 27 0.9192 + 28 0.9229 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.414395D+00 - MO Center= 5.3D-02, 2.6D+00, 6.7D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.193432D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.797917 2 F s 10 -0.249893 2 F s - 11 0.237543 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-9.625670D-01 - MO Center= 1.7D-01, -6.6D-01, 1.3D-01, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-9.462997D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.444645 6 Cl s 34 0.436794 6 Cl s - 26 -0.369587 6 Cl s 6 0.340619 1 C s + 34 0.565311 6 Cl s 30 0.554588 6 Cl s + 26 -0.465338 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.207418D-01 - MO Center= 5.8D-02, 1.0D-01, 9.3D-02, r^2= 2.8D+00 + Vector 10 Occ=2.000000D+00 E=-8.773671D-01 + MO Center= -4.6D-02, 4.7D-01, -1.0D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.489903 1 C s 34 -0.360074 6 Cl s - 30 -0.330989 6 Cl s 26 0.282665 6 Cl s - 2 0.182861 1 C s 1 -0.168927 1 C s - 15 -0.153570 2 F s + 6 0.601943 1 C s 2 0.246970 1 C s + 21 0.225209 4 H s 1 -0.206186 1 C s - Vector 11 Occ=2.000000D+00 E=-6.380983D-01 - MO Center= -1.8D-02, 1.3D+00, 2.3D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-4.990327D-01 + MO Center= -3.6D-01, 4.2D-01, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.315652 1 C pz 9 0.234098 1 C pz - 19 0.222763 3 H s 17 -0.206613 2 F py - 13 -0.183277 2 F py 3 0.181057 1 C px - 20 0.151468 3 H s + 6 0.499282 1 C s 5 0.347223 1 C pz + 9 0.295809 1 C pz 3 -0.229098 1 C px + 21 -0.217642 4 H s 22 -0.214982 4 H s + 7 -0.192303 1 C px - Vector 12 Occ=2.000000D+00 E=-6.010917D-01 - MO Center= -1.8D-01, 1.2D+00, -7.7D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-3.684557D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.316933 1 C px 7 0.266366 1 C px - 21 0.206990 4 H s 23 -0.206400 5 H s - 5 -0.186887 1 C pz 16 0.170163 2 F px - 9 -0.157397 1 C pz 12 0.155661 2 F px - 24 -0.150152 5 H s + 36 0.490035 6 Cl py 32 0.464442 6 Cl py + 37 -0.307452 6 Cl pz 33 -0.291396 6 Cl pz + 28 -0.222256 6 Cl py - Vector 13 Occ=2.000000D+00 E=-5.044338D-01 - MO Center= 4.2D-02, 2.4D+00, 6.1D-01, r^2= 1.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.684385D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.494239 2 F pz 14 0.420679 2 F pz - 16 0.266772 2 F px 12 0.227437 2 F px - 8 -0.158543 1 C py + 35 0.409789 6 Cl px 31 0.388465 6 Cl px + 37 -0.374679 6 Cl pz 33 -0.355190 6 Cl pz + 27 -0.185889 6 Cl px 36 -0.176649 6 Cl py + 29 0.169965 6 Cl pz 32 -0.167450 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.975882D-01 - MO Center= 1.0D-02, 2.4D+00, 5.6D-01, r^2= 1.1D+00 + Vector 14 Occ=2.000000D+00 E=-3.684364D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.505160 2 F px 12 0.429958 2 F px - 18 -0.284093 2 F pz 14 -0.241687 2 F pz + 35 0.408298 6 Cl px 31 0.387058 6 Cl px + 37 0.323443 6 Cl pz 33 0.306614 6 Cl pz + 36 0.261130 6 Cl py 32 0.247554 6 Cl py + 27 -0.185215 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.711458D-01 - MO Center= 7.3D-02, 1.9D+00, 5.3D-01, r^2= 2.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.403238D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.480397 2 F py 13 0.399229 2 F py - 8 -0.177029 1 C py 5 0.155361 1 C pz - 4 -0.150463 1 C py + 24 0.491433 5 H s 7 -0.274455 1 C px + 9 -0.239696 1 C pz 20 -0.200713 3 H s + 3 -0.190983 1 C px 23 0.189933 5 H s + 8 -0.175279 1 C py 5 -0.164834 1 C pz - Vector 16 Occ=2.000000D+00 E=-3.674492D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.023238D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.511528 6 Cl pz 33 0.486827 6 Cl pz - 35 0.271527 6 Cl px 31 0.258240 6 Cl px - 29 -0.232750 6 Cl pz + 17 0.514424 2 F py 13 0.397193 2 F py + 18 0.369294 2 F pz 14 0.285136 2 F pz + 16 0.156415 2 F px - Vector 17 Occ=2.000000D+00 E=-3.670386D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.023155D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.512073 6 Cl px 31 0.487786 6 Cl px - 37 -0.267418 6 Cl pz 33 -0.254756 6 Cl pz - 27 -0.233133 6 Cl px + 18 0.488110 2 F pz 14 0.376880 2 F pz + 16 -0.359244 2 F px 12 -0.277380 2 F px + 17 -0.241173 2 F py 13 -0.186215 2 F py - Vector 18 Occ=2.000000D+00 E=-3.564999D-01 - MO Center= 3.0D-01, -1.2D+00, 2.3D-01, r^2= 2.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.023153D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.563444 6 Cl py 32 0.529604 6 Cl py - 28 -0.253126 6 Cl py 17 -0.181523 2 F py + 16 0.521488 2 F px 12 0.402652 2 F px + 17 -0.320434 2 F py 13 -0.247414 2 F py + 18 0.225485 2 F pz 14 0.174102 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.974525D-01 - MO Center= -9.2D-02, 1.4D+00, 1.1D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E=-1.118653D-01 + MO Center= -1.4D-01, 1.9D+00, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.705736 1 C py 4 0.413030 1 C py - 17 0.360468 2 F py 15 -0.303760 2 F s - 20 0.241294 3 H s 13 0.228482 2 F py - 18 0.200856 2 F pz 7 -0.161118 1 C px - 36 0.152215 6 Cl py + 20 0.649761 3 H s 24 0.338604 5 H s + 19 0.299364 3 H s 6 -0.172297 1 C s - Vector 20 Occ=0.000000D+00 E= 3.000778D-01 - MO Center= -2.3D-01, 8.1D-01, -2.6D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.380067D-02 + MO Center= -8.6D-01, 4.1D-01, -9.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.154813 1 C s 24 -1.210894 5 H s - 22 -1.204651 4 H s 20 -0.768440 3 H s - 8 -0.356811 1 C py 9 -0.237889 1 C pz - 1 -0.161421 1 C s + 24 0.534553 5 H s 7 0.382471 1 C px + 9 0.299861 1 C pz 8 0.272293 1 C py + 20 -0.273610 3 H s 3 0.266937 1 C px + 5 0.206725 1 C pz 4 0.187670 1 C py + 23 0.172317 5 H s - Vector 21 Occ=0.000000D+00 E= 3.512399D-01 - MO Center= -3.4D-01, 8.2D-01, -4.5D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.657878D-02 + MO Center= -2.9D-01, 4.3D-01, -6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.471509 4 H s 24 -1.464212 5 H s - 7 -1.174174 1 C px 9 0.695721 1 C pz - 3 -0.270499 1 C px 5 0.160345 1 C pz - 8 -0.158339 1 C py + 8 0.608569 1 C py 4 0.366609 1 C py + 7 -0.328078 1 C px 3 -0.201630 1 C px - Vector 22 Occ=0.000000D+00 E= 3.703751D-01 - MO Center= 3.2D-01, 9.5D-01, 7.1D-01, r^2= 2.5D+00 + Vector 22 Occ=0.000000D+00 E= 2.933064D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.076653 3 H s 9 -1.325908 1 C pz - 7 -0.758770 1 C px 24 -0.706996 5 H s - 22 -0.699065 4 H s 6 -0.532582 1 C s - 5 -0.237423 1 C pz 8 -0.196039 1 C py + 22 1.873038 4 H s 6 -1.193238 1 C s + 9 0.832866 1 C pz 7 -0.587259 1 C px + 5 0.237285 1 C pz 3 -0.173730 1 C px + 8 -0.163514 1 C py - Vector 23 Occ=0.000000D+00 E= 7.418020D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.299363D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.747764 6 Cl s 34 -1.600214 6 Cl s - 26 -0.419425 6 Cl s 6 -0.273684 1 C s - 32 -0.260232 6 Cl py 36 0.251872 6 Cl py - 4 -0.204520 1 C py + 30 1.861626 6 Cl s 34 -1.716927 6 Cl s + 26 -0.444421 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.563781D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.656238D-01 + MO Center= 1.4D+00, -3.5D+00, 1.8D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.868748 6 Cl px 35 -0.789224 6 Cl px - 33 -0.683755 6 Cl pz 37 0.621545 6 Cl pz - 7 -0.482831 1 C px 9 0.402283 1 C pz - 21 0.279626 4 H s 27 -0.253447 6 Cl px - 23 -0.232710 5 H s 3 0.213027 1 C px + 32 0.994508 6 Cl py 36 -0.923423 6 Cl py + 33 -0.597356 6 Cl pz 37 0.554658 6 Cl pz + 31 -0.434567 6 Cl px 35 0.403508 6 Cl px + 28 -0.288662 6 Cl py 29 0.173386 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.622409D-01 - MO Center= 2.2D-01, -1.1D+00, 9.0D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.666684D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.889944 6 Cl pz 37 -0.815052 6 Cl pz - 31 0.681370 6 Cl px 35 -0.624295 6 Cl px - 9 -0.606421 1 C pz 7 -0.444115 1 C px - 20 0.292383 3 H s 19 0.260381 3 H s - 29 -0.259144 6 Cl pz 5 0.206774 1 C pz + 31 0.911116 6 Cl px 33 -0.846600 6 Cl pz + 35 -0.846423 6 Cl px 37 0.786487 6 Cl pz + 27 -0.264413 6 Cl px 29 0.245691 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 9.188251D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.666822D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.134648 6 Cl py 36 -1.057789 6 Cl py - 28 -0.327954 6 Cl py 4 -0.276060 1 C py - 6 -0.217763 1 C s 19 0.207593 3 H s - 21 0.193184 4 H s 23 0.191401 5 H s - 31 -0.188149 6 Cl px 30 0.185363 6 Cl s + 32 0.736564 6 Cl py 31 0.732579 6 Cl px + 33 0.692808 6 Cl pz 36 -0.684270 6 Cl py + 35 -0.680568 6 Cl px 37 -0.643621 6 Cl pz + 28 -0.213757 6 Cl py 27 -0.212600 6 Cl px + 29 -0.201058 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.573862D-01 - MO Center= -4.8D-02, 6.3D-01, -1.5D-01, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.192455D-01 + MO Center= -4.1D-01, 4.0D-01, -4.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.079832 1 C px 9 0.968760 1 C pz - 3 -0.586568 1 C px 5 -0.477151 1 C pz - 23 0.412107 5 H s 35 -0.406136 6 Cl px - 31 0.392065 6 Cl px 19 -0.387241 3 H s - 37 -0.335145 6 Cl pz 33 0.321383 6 Cl pz + 9 1.083169 1 C pz 7 -0.762526 1 C px + 5 -0.722268 1 C pz 21 0.510824 4 H s + 3 0.508099 1 C px 6 -0.310930 1 C s + 22 0.268391 4 H s 19 -0.189401 3 H s - Vector 28 Occ=0.000000D+00 E= 9.600303D-01 - MO Center= -6.5D-02, 5.8D-01, 1.6D-01, r^2= 3.2D+00 + Vector 28 Occ=0.000000D+00 E= 9.229162D-01 + MO Center= -7.6D-02, 1.0D+00, -2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.043338 1 C pz 7 -0.773455 1 C px - 5 -0.559342 1 C pz 21 0.503705 4 H s - 37 -0.444075 6 Cl pz 3 0.438853 1 C px - 33 0.424621 6 Cl pz 35 0.392102 6 Cl px - 31 -0.371879 6 Cl px 23 -0.309549 5 H s + 4 0.860686 1 C py 8 -0.735325 1 C py + 19 0.647716 3 H s 20 -0.441819 3 H s + 7 -0.272138 1 C px 21 0.224522 4 H s + 3 0.188081 1 C px 6 -0.154266 1 C s center of mass -------------- - x = 0.29242393 y = 0.27911143 z = 0.54076987 + x = 1.93983533 y = 0.20772335 z = 3.24863358 moments of inertia (a.u.) ------------------ - 882.649616517856 64.182249046146 0.858470598973 - 64.182249046146 36.528867294383 -80.289498940202 - 0.858470598973 -80.289498940202 873.060717038663 + 5167.830819766277 12.140732586525 -238.341155060282 + 12.140732586525 673.508488308353 -660.754422281034 + -238.341155060282 -660.754422281034 4775.722699427517 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.44 1.10 1.38 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.28 - 5 H 1 0.75 0.47 0.28 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 + 1 C 6 6.10 1.99 0.48 0.98 1.41 1.24 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.22 0.05 0.16 + 4 H 1 0.72 0.48 0.25 + 5 H 1 0.96 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -147905,19 +101598,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.733550 0.000000 9.460866 - 1 0 1 0 1.194933 0.000000 11.019627 - 1 0 0 1 -1.021938 0.000000 17.771787 + 1 1 0 0 -4.657032 0.000000 62.928996 + 1 0 1 0 -1.881511 0.000000 6.895502 + 1 0 0 1 -9.934251 0.000000 104.496798 - 2 2 0 0 -20.159086 0.000000 12.409983 - 2 1 1 0 1.594808 0.000000 -28.665188 - 2 1 0 1 -0.199571 0.000000 4.915802 - 2 0 2 0 -41.571639 0.000000 419.339777 - 2 0 1 1 -2.250692 0.000000 42.544450 - 2 0 0 2 -20.668480 0.000000 23.690703 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -34.580701 0.000000 201.670240 + 2 1 1 0 -13.479668 0.000000 2.160151 + 2 1 0 1 -24.957823 0.000000 330.717619 + 2 0 2 0 -206.619176 0.000000 2229.683871 + 2 0 1 1 -52.782558 0.000000 327.203912 + 2 0 0 2 -70.610014 0.000000 616.587200 NWChem Gradients Module ----------------------- @@ -147934,2345 +101624,146 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.200761 1.996433 0.024811 -0.005220 -0.051102 -0.021669 - 2 F 0.106753 5.066936 1.316835 0.023530 0.030318 0.048246 - 3 H 0.810073 1.866642 1.705131 -0.009553 0.042136 -0.006460 - 4 H 0.771602 1.742352 -1.769780 0.001180 -0.017838 -0.013595 - 5 H -2.147024 1.336261 -0.050569 -0.008899 -0.018803 -0.008280 - 6 Cl 0.604118 -3.029803 0.346272 -0.001038 0.015288 0.001758 + 1 C -0.541637 0.748939 -1.232679 0.042057 -0.011342 0.042045 + 2 F 2.694548 12.533910 6.468752 0.000025 0.000067 0.000062 + 3 H 0.623493 4.700379 1.474711 0.003740 0.017590 0.008264 + 4 H 0.655223 1.071359 -2.938109 0.003794 0.005713 -0.010751 + 5 H -4.036046 -0.356141 -3.888126 -0.049634 -0.011925 -0.039702 + 6 Cl 2.628542 -6.812878 3.472096 0.000018 -0.000104 0.000081 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.68618834721497 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.17306735 1.69165769 -0.00228435 2.000 - 2 0.33083835 5.16830978 1.72463514 1.720 - 3 0.78383654 2.04060748 1.69943202 1.300 - 4 0.78256691 1.72046451 -1.79371223 1.300 - 5 -2.16790361 1.31396529 -0.05551894 1.300 - 6 0.58420636 -2.89323266 0.33407964 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 156 ) 156 - 2 ( 24, 414 ) 414 - 3 ( 8, 89 ) 89 - 4 ( 12, 157 ) 157 - 5 ( 14, 145 ) 145 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.048 angstrom**2 - molecular volume = 54.756 angstrom**3 - G(cav/disp) = 1.305 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 323.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 323.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.762D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6452202779 1.25D-02 4.35D-03 317.8 - 2 -595.6452399303 8.21D-04 6.56D-04 317.9 - 3 -595.6452403412 1.37D-04 1.09D-04 318.0 - 4 -595.6452400279 2.39D-05 1.73D-05 318.1 - 5 -595.6452402225 1.44D-06 1.08D-06 318.2 - 6 -595.6452401790 7.18D-07 2.92D-07 318.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6452401790 - (electrostatic) solvation energy = 595.6452401790 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645240179015 - One-electron energy = -1001.688003839977 - Two-electron energy = 318.835904407222 - Nuclear repulsion energy = 80.702472774903 - COSMO energy = 6.504386478837 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0009 - 2 -25.9169 - 3 -11.2543 - 4 -10.3902 - 5 -7.8533 - 6 -7.8524 - 7 -7.8524 - 8 -1.3257 - 9 -0.9889 - 10 -0.9248 - 11 -0.6350 - 12 -0.6146 - 13 -0.4321 - 14 -0.4279 - 15 -0.4203 - 16 -0.3837 - 17 -0.3834 - 18 -0.3512 - 19 0.1388 - 20 0.2953 - 21 0.3471 - 22 0.3846 - 23 0.7401 - 24 0.8366 - 25 0.8380 - 26 0.9239 - 27 0.9529 - 28 0.9613 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.325655D+00 - MO Center= 1.7D-01, 2.7D+00, 9.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812802 2 F s 10 -0.251384 2 F s - 11 0.233693 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.888586D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.459266 6 Cl s 34 0.431657 6 Cl s - 26 -0.377126 6 Cl s 6 0.335929 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.247889D-01 - MO Center= 3.4D-02, 1.1D-01, 4.9D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.507052 1 C s 34 -0.357451 6 Cl s - 30 -0.320363 6 Cl s 26 0.274318 6 Cl s - 2 0.195463 1 C s 1 -0.175722 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.350028D-01 - MO Center= 1.9D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344614 1 C pz 9 0.260632 1 C pz - 19 0.246964 3 H s 3 0.196560 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.146247D-01 - MO Center= -2.0D-01, 8.6D-01, -2.0D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.347202 1 C px 7 0.258678 1 C px - 21 0.229923 4 H s 23 -0.229365 5 H s - 5 -0.205088 1 C pz 22 0.165355 4 H s - 24 -0.165367 5 H s 9 -0.153015 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.321329D-01 - MO Center= 1.8D-01, 1.0D+00, 5.3D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.339709 2 F pz 32 0.316221 6 Cl py - 36 0.283606 6 Cl py 14 0.281122 2 F pz - 8 -0.229796 1 C py 17 0.201762 2 F py - 16 0.174085 2 F px 13 0.166642 2 F py - - Vector 14 Occ=2.000000D+00 E=-4.279214D-01 - MO Center= 1.7D-01, 2.7D+00, 8.9D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.534630 2 F px 12 0.439844 2 F px - 18 -0.321105 2 F pz 14 -0.264122 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.203360D-01 - MO Center= 1.8D-01, 2.2D+00, 7.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.377001 2 F py 18 -0.345153 2 F pz - 13 0.311750 2 F py 14 -0.284930 2 F pz - 16 -0.264770 2 F px 12 -0.218677 2 F px - 36 0.168306 6 Cl py 6 0.164032 1 C s - 32 0.162987 6 Cl py 20 -0.157450 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.837385D-01 - MO Center= 3.1D-01, -1.5D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.529432 6 Cl pz 33 0.519041 6 Cl pz - 29 -0.246516 6 Cl pz 35 0.207993 6 Cl px - 31 0.203313 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.834331D-01 - MO Center= 3.0D-01, -1.5D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.530159 6 Cl px 31 0.520518 6 Cl px - 27 -0.247117 6 Cl px 37 -0.206699 6 Cl pz - 33 -0.203088 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.512035D-01 - MO Center= 2.5D-01, 4.3D-01, 5.1D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.449571 6 Cl py 32 0.403395 6 Cl py - 17 -0.392650 2 F py 13 -0.313244 2 F py - 28 -0.193246 6 Cl py 18 -0.173419 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.388455D-01 - MO Center= -4.6D-02, 9.0D-01, 8.6D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.718979 1 C py 4 0.441366 1 C py - 36 0.290913 6 Cl py 17 0.231592 2 F py - 32 0.186973 6 Cl py 18 0.167002 2 F pz - 15 -0.159070 2 F s 13 0.154569 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.952762D-01 - MO Center= -3.0D-01, 8.1D-01, -3.6D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.127856 1 C s 24 -1.270033 5 H s - 22 -1.260133 4 H s 20 -0.562595 3 H s - 9 -0.357445 1 C pz 7 -0.202953 1 C px - 1 -0.159627 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.471295D-01 - MO Center= -3.5D-01, 8.0D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.531790 4 H s 24 -1.512956 5 H s - 7 -1.217205 1 C px 9 0.732173 1 C pz - 3 -0.262539 1 C px 8 -0.165587 1 C py - 5 0.157553 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.845748D-01 - MO Center= 3.7D-01, 1.0D+00, 8.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.178174 3 H s 9 -1.301478 1 C pz - 7 -0.746644 1 C px 6 -0.657620 1 C s - 24 -0.633430 5 H s 22 -0.609042 4 H s - 8 -0.244685 1 C py 5 -0.218145 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.401450D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.741279 6 Cl s 34 -1.612248 6 Cl s - 26 -0.413221 6 Cl s 32 -0.344551 6 Cl py - 36 0.307599 6 Cl py 6 -0.208920 1 C s - 4 -0.156418 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.365590D-01 - MO Center= 1.6D-01, -9.7D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.081584 6 Cl pz 37 -0.966906 6 Cl pz - 9 -0.716336 1 C pz 5 0.314799 1 C pz - 29 -0.316163 6 Cl pz 21 -0.275355 4 H s - 19 0.240944 3 H s 22 -0.177683 4 H s - 20 0.168453 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.380424D-01 - MO Center= 2.7D-01, -9.5D-01, 1.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.066164 6 Cl px 35 -0.954626 6 Cl px - 7 -0.677271 1 C px 27 -0.311530 6 Cl px - 3 0.308811 1 C px 23 -0.302064 5 H s - 32 0.192310 6 Cl py 24 -0.188170 5 H s - 36 -0.173730 6 Cl py 19 0.162470 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.238901D-01 - MO Center= 1.7D-01, -9.1D-01, 7.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.188339 6 Cl py 32 1.120438 6 Cl py - 34 -0.514287 6 Cl s 30 0.463007 6 Cl s - 8 -0.355730 1 C py 28 -0.316824 6 Cl py - 21 0.314071 4 H s 23 0.303392 5 H s - 9 0.271408 1 C pz 7 0.183790 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.528960D-01 - MO Center= 1.1D-01, 3.5D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.238060 1 C px 3 -0.647609 1 C px - 35 -0.622076 6 Cl px 31 0.562288 6 Cl px - 9 -0.519792 1 C pz 23 0.444204 5 H s - 21 -0.383237 4 H s 5 0.273303 1 C pz - 37 0.273185 6 Cl pz 33 -0.247396 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.612669D-01 - MO Center= -9.9D-02, 2.4D-01, -6.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.309552 1 C pz 5 -0.667092 1 C pz - 37 -0.612251 6 Cl pz 7 0.569686 1 C px - 33 0.552579 6 Cl pz 19 -0.424425 3 H s - 3 -0.316477 1 C px 35 -0.278101 6 Cl px - 21 0.261537 4 H s 31 0.257809 6 Cl px - - - center of mass - -------------- - x = 0.34832811 y = 0.32513413 z = 0.64167039 - - moments of inertia (a.u.) - ------------------ - 874.319745006674 37.849616536784 -2.298560607583 - 37.849616536784 50.136984174258 -121.412905389323 - -2.298560607583 -121.412905389323 848.134405190642 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.37 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.85 2.00 1.96 5.91 1.06 2.94 0.98 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.849962 0.000000 11.269149 - 1 0 1 0 -0.108005 0.000000 12.554816 - 1 0 0 1 -1.514009 0.000000 21.037565 - - 2 2 0 0 -19.835306 0.000000 12.893467 - 2 1 1 0 0.358296 0.000000 -15.004581 - 2 1 0 1 -0.539941 0.000000 8.504203 - 2 0 2 0 -44.892080 0.000000 408.727169 - 2 0 1 1 -5.233943 0.000000 64.075065 - 2 0 0 2 -21.555376 0.000000 34.775240 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.173067 1.691658 -0.002284 -0.005284 -0.012361 -0.012817 - 2 F 0.330838 5.168310 1.724635 0.012157 0.009145 0.023473 - 3 H 0.783837 2.040607 1.699432 -0.004409 0.018268 -0.003444 - 4 H 0.782567 1.720465 -1.793712 0.000273 -0.009545 -0.006164 - 5 H -2.167904 1.313965 -0.055519 -0.003457 -0.010627 -0.004047 - 6 Cl 0.584206 -2.893233 0.334080 0.000721 0.005120 0.002998 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.39 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.64524017901476 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14207447 1.43510772 -0.01126487 2.000 - 2 0.60179239 5.17628408 2.18724286 1.720 - 3 0.74518341 2.20453146 1.67139553 1.300 - 4 0.78017230 1.70759463 -1.79927884 1.300 - 5 -2.16880080 1.30560511 -0.06036770 1.300 - 6 0.56425457 -2.71651697 0.32132015 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 162 ) 162 - 2 ( 26, 438 ) 438 - 3 ( 5, 59 ) 59 - 4 ( 11, 164 ) 164 - 5 ( 16, 154 ) 154 - 6 ( 28, 473 ) 473 - number of -cosmo- surface points = 106 - molecular surface = 89.706 angstrom**2 - molecular volume = 55.161 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 324.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 324.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.912D+04 #integrals = 1.770D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6398250342 2.38D-02 7.12D-03 318.8 - 2 -595.6398944816 1.89D-03 1.29D-03 318.9 - 3 -595.6398948934 3.87D-04 2.73D-04 319.0 - 4 -595.6398949160 7.87D-05 5.57D-05 319.1 - 5 -595.6398946867 9.63D-06 6.08D-06 319.2 - 6 -595.6398948492 2.87D-06 1.61D-06 319.2 - 7 -595.6398947143 7.11D-07 3.18D-07 319.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6398947143 - (electrostatic) solvation energy = 595.6398947143 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.639894714327 - One-electron energy = -1003.457517117120 - Two-electron energy = 319.727229153065 - Nuclear repulsion energy = 81.637503045701 - COSMO energy = 6.452890204027 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0371 - 2 -25.8507 - 3 -11.2369 - 4 -10.4270 - 5 -7.8904 - 6 -7.8885 - 7 -7.8885 - 8 -1.2753 - 9 -1.0242 - 10 -0.9160 - 11 -0.6093 - 12 -0.6075 - 13 -0.4407 - 14 -0.4099 - 15 -0.4082 - 16 -0.3794 - 17 -0.3739 - 18 -0.3379 - 19 0.1358 - 20 0.3005 - 21 0.3478 - 22 0.4257 - 23 0.7356 - 24 0.8185 - 25 0.8218 - 26 0.9022 - 27 0.9584 - 28 0.9749 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.275324D+00 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818909 2 F s 10 -0.251770 2 F s - 11 0.230366 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.024176D+00 - MO Center= 2.0D-01, -8.9D-01, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.501047 6 Cl s 34 0.447876 6 Cl s - 26 -0.406136 6 Cl s 6 0.291570 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.159761D-01 - MO Center= -1.6D-02, 3.0D-01, -1.7D-04, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.561307 1 C s 34 -0.316189 6 Cl s - 30 -0.272318 6 Cl s 26 0.232389 6 Cl s - 2 0.200489 1 C s 1 -0.187590 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.092936D-01 - MO Center= 7.0D-02, 9.9D-01, 2.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.349153 1 C pz 9 0.285769 1 C pz - 19 0.239203 3 H s 3 0.166229 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.075494D-01 - MO Center= -2.1D-01, 7.4D-01, -2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.352947 1 C px 7 0.267401 1 C px - 23 -0.234999 5 H s 21 0.219821 4 H s - 5 -0.179709 1 C pz 24 -0.174562 5 H s - 22 0.163467 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.407468D-01 - MO Center= 2.3D-01, -5.4D-01, 2.5D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.464841 6 Cl py 36 0.421191 6 Cl py - 28 -0.221057 6 Cl py 8 -0.200904 1 C py - 17 0.154801 2 F py 4 -0.150796 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.099071D-01 - MO Center= 3.0D-01, -1.3D+00, 2.0D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500681 6 Cl pz 37 0.485125 6 Cl pz - 31 0.267607 6 Cl px 35 0.259265 6 Cl px - 29 -0.235262 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.081963D-01 - MO Center= 2.9D-01, -1.4D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.503543 6 Cl px 35 0.488461 6 Cl px - 33 -0.270433 6 Cl pz 37 -0.262379 6 Cl pz - 27 -0.236480 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.794163D-01 - MO Center= 3.2D-01, 2.7D+00, 1.1D+00, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.548843 2 F px 12 0.440588 2 F px - 18 -0.316529 2 F pz 14 -0.254187 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.738618D-01 - MO Center= 3.1D-01, 2.6D+00, 1.1D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.485982 2 F pz 14 0.388431 2 F pz - 16 0.311389 2 F px 12 0.250208 2 F px - 17 -0.218300 2 F py 20 0.215077 3 H s - 13 -0.183867 2 F py 6 -0.160097 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.379405D-01 - MO Center= 2.9D-01, 1.9D+00, 9.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.516948 2 F py 13 0.413886 2 F py - 36 -0.257711 6 Cl py 6 0.234336 1 C s - 32 -0.217795 6 Cl py 18 0.215207 2 F pz - 9 0.180380 1 C pz 14 0.170009 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.357887D-01 - MO Center= 5.6D-03, 3.7D-01, 5.0D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.782526 1 C py 36 0.480374 6 Cl py - 4 0.416643 1 C py 6 -0.337198 1 C s - 32 0.257080 6 Cl py 34 0.201905 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.004597D-01 - MO Center= -3.5D-01, 8.0D-01, -4.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.064601 1 C s 24 -1.332240 5 H s - 22 -1.310158 4 H s 9 -0.493322 1 C pz - 20 -0.374902 3 H s 7 -0.321213 1 C px - 1 -0.151528 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.478186D-01 - MO Center= -3.5D-01, 7.9D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.539861 4 H s 24 -1.514670 5 H s - 7 -1.236254 1 C px 9 0.739987 1 C pz - 3 -0.254735 1 C px 8 -0.170327 1 C py - 5 0.152574 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.257304D-01 - MO Center= 4.0D-01, 1.1D+00, 8.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.198165 3 H s 9 -1.204536 1 C pz - 6 -0.846217 1 C s 7 -0.657217 1 C px - 24 -0.460901 5 H s 22 -0.452819 4 H s - 8 -0.412802 1 C py 15 -0.307933 2 F s - 17 0.279727 2 F py 5 -0.205039 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.356009D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.717412 6 Cl s 34 -1.634093 6 Cl s - 32 -0.440223 6 Cl py 26 -0.398570 6 Cl s - 36 0.347000 6 Cl py 6 -0.161287 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.184956D-01 - MO Center= 2.3D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.027321 6 Cl pz 37 -0.919956 6 Cl pz - 9 -0.456657 1 C pz 31 0.407540 6 Cl px - 35 -0.362981 6 Cl px 29 -0.299265 6 Cl pz - 19 0.266583 3 H s 5 0.257832 1 C pz - 7 -0.174629 1 C px 32 0.170585 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.218204D-01 - MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.020875 6 Cl px 35 -0.916817 6 Cl px - 7 -0.464526 1 C px 33 -0.427590 6 Cl pz - 37 0.384663 6 Cl pz 27 -0.297145 6 Cl px - 23 -0.249223 5 H s 3 0.245472 1 C px - 21 0.222148 4 H s 9 0.200217 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.021616D-01 - MO Center= 1.4D-01, -6.9D-01, 6.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.332382 6 Cl py 32 -1.049000 6 Cl py - 34 0.912381 6 Cl s 8 0.736476 1 C py - 30 -0.704441 6 Cl s 28 0.290709 6 Cl py - 21 -0.286380 4 H s 23 -0.277533 5 H s - 9 -0.261838 1 C pz 4 -0.245198 1 C py - - Vector 27 Occ=0.000000D+00 E= 9.584362D-01 - MO Center= 9.4D-02, 3.4D-01, 1.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.267584 1 C px 3 -0.648395 1 C px - 9 -0.645301 1 C pz 35 -0.597958 6 Cl px - 31 0.476777 6 Cl px 23 0.457073 5 H s - 21 -0.419786 4 H s 5 0.327670 1 C pz - 37 0.309754 6 Cl pz 33 -0.248063 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.749102D-01 - MO Center= -8.9D-02, 2.0D-01, -1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.291416 1 C pz 5 -0.690719 1 C pz - 7 0.635836 1 C px 37 -0.613165 6 Cl pz - 33 0.485396 6 Cl pz 19 -0.425484 3 H s - 3 -0.367051 1 C px 35 -0.330009 6 Cl px - 21 0.275646 4 H s 31 0.263320 6 Cl px - - - center of mass - -------------- - x = 0.41760762 y = 0.37436182 z = 0.76047046 - - moments of inertia (a.u.) - ------------------ - 852.377464094422 7.507509001748 -9.428736512758 - 7.507509001748 72.822247765891 -165.275106423642 - -9.428736512758 -165.275106423642 803.831073617401 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.48 1.99 0.41 1.43 1.19 1.47 - 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.64 0.42 0.21 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.64 2.00 1.96 5.91 1.08 2.95 0.94 2.81 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.966686 0.000000 13.512567 - 1 0 1 0 -1.485487 0.000000 14.234146 - 1 0 0 1 -2.004386 0.000000 24.891788 - - 2 2 0 0 -19.889996 0.000000 14.660676 - 2 1 1 0 -1.446631 0.000000 0.897762 - 2 1 0 1 -1.233242 0.000000 14.910880 - 2 0 2 0 -45.466938 0.000000 388.433795 - 2 0 1 1 -8.482835 0.000000 87.493687 - 2 0 0 2 -23.340706 0.000000 50.846848 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.142074 1.435108 -0.011265 -0.006809 0.017574 -0.009135 - 2 F 0.601792 5.176284 2.187243 0.000802 0.000458 0.001752 - 3 H 0.745183 2.204531 1.671396 0.004879 -0.002318 0.006946 - 4 H 0.780172 1.707595 -1.799279 0.001812 -0.001489 -0.002662 - 5 H -2.168801 1.305605 -0.060368 -0.003299 -0.003311 -0.000115 - 6 Cl 0.564255 -2.716517 0.321320 0.002615 -0.010914 0.003214 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.63989471432672 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13131033 1.30695714 -0.01044410 2.000 - 2 0.95697824 5.05801872 2.73375805 1.720 - 3 0.71851075 2.29314437 1.64256502 1.300 - 4 0.76103138 1.68759468 -1.79922798 1.300 - 5 -2.16755206 1.30084994 -0.06404628 1.300 - 6 0.54538679 -2.56090098 0.33537290 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 166 ) 166 - 2 ( 28, 453 ) 453 - 3 ( 4, 30 ) 30 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 466 ) 466 - number of -cosmo- surface points = 107 - molecular surface = 89.783 angstrom**2 - molecular volume = 55.245 angstrom**3 - G(cav/disp) = 1.309 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 326.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 326.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.891D+04 #integrals = 1.794D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6466562084 1.91D-02 5.76D-03 319.9 - 2 -595.6466941467 1.31D-03 1.05D-03 320.0 - 3 -595.6466941916 2.78D-04 2.26D-04 320.1 - 4 -595.6466934983 5.85D-05 4.77D-05 320.2 - 5 -595.6466931793 8.21D-06 6.04D-06 320.2 - 6 -595.6466933417 1.94D-06 1.15D-06 320.3 - 7 -595.6466932685 5.57D-07 3.01D-07 320.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6466932685 - (electrostatic) solvation energy = 595.6466932685 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.646693268513 - One-electron energy = -1005.419321560785 - Two-electron energy = 320.630897225891 - Nuclear repulsion energy = 82.678009037749 - COSMO energy = 6.463722028633 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0589 - 2 -25.8348 - 3 -11.2180 - 4 -10.4500 - 5 -7.9136 - 6 -7.9110 - 7 -7.9109 - 8 -1.2621 - 9 -1.0519 - 10 -0.9053 - 11 -0.5970 - 12 -0.5904 - 13 -0.4618 - 14 -0.4246 - 15 -0.4220 - 16 -0.3674 - 17 -0.3653 - 18 -0.3336 - 19 0.1521 - 20 0.3067 - 21 0.3489 - 22 0.4666 - 23 0.7331 - 24 0.8128 - 25 0.8157 - 26 0.8804 - 27 0.9625 - 28 0.9846 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.262092D+00 - MO Center= 5.0D-01, 2.7D+00, 1.4D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819433 2 F s 10 -0.251995 2 F s - 11 0.230057 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.051940D+00 - MO Center= 2.0D-01, -8.8D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513117 6 Cl s 34 0.439138 6 Cl s - 26 -0.412248 6 Cl s 6 0.286396 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.053091D-01 - MO Center= -3.0D-02, 3.2D-01, -1.4D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.586958 1 C s 34 -0.311815 6 Cl s - 30 -0.264182 6 Cl s 26 0.222846 6 Cl s - 2 0.191597 1 C s 1 -0.188881 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.969558D-01 - MO Center= -1.8D-01, 6.5D-01, -2.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.327275 1 C px 7 0.255981 1 C px - 21 0.224448 4 H s 23 -0.219405 5 H s - 5 -0.202673 1 C pz 22 0.172589 4 H s - 24 -0.169696 5 H s 9 -0.159542 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.903756D-01 - MO Center= 7.0D-02, 9.1D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317731 1 C pz 9 0.279144 1 C pz - 19 0.229849 3 H s 3 0.185280 1 C px - 7 0.161863 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.618424D-01 - MO Center= 2.1D-01, -7.0D-01, 1.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.482197 6 Cl py 36 0.409190 6 Cl py - 28 -0.228457 6 Cl py 8 -0.210289 1 C py - 4 -0.184379 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.245793D-01 - MO Center= 2.9D-01, -1.1D+00, 2.3D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.502397 6 Cl pz 37 0.471349 6 Cl pz - 31 0.273349 6 Cl px 35 0.256329 6 Cl px - 29 -0.234353 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.220319D-01 - MO Center= 2.7D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.506343 6 Cl px 35 0.476177 6 Cl px - 33 -0.277776 6 Cl pz 37 -0.261243 6 Cl pz - 27 -0.236038 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.674296D-01 - MO Center= 5.0D-01, 2.7D+00, 1.4D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.571522 2 F px 12 0.456123 2 F px - 18 -0.285704 2 F pz 14 -0.228562 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.653418D-01 - MO Center= 5.0D-01, 2.6D+00, 1.4D+00, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.506187 2 F pz 14 0.400413 2 F pz - 16 0.280591 2 F px 17 -0.262065 2 F py - 12 0.222818 2 F px 13 -0.217095 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.335868D-01 - MO Center= 4.3D-01, 2.1D+00, 1.2D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.505164 2 F py 13 0.409426 2 F py - 6 0.303867 1 C s 18 0.245794 2 F pz - 9 0.234064 1 C pz 20 -0.218370 3 H s - 14 0.198317 2 F pz 36 -0.163739 6 Cl py - 5 0.154002 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.521025D-01 - MO Center= 3.6D-02, 9.8D-02, 4.8D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.841063 1 C py 36 0.630918 6 Cl py - 6 -0.551438 1 C s 4 0.379775 1 C py - 34 0.327672 6 Cl s 32 0.288577 6 Cl py - 30 0.155318 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.067110D-01 - MO Center= -3.7D-01, 7.8D-01, -4.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.001468 1 C s 24 -1.364566 5 H s - 22 -1.334892 4 H s 9 -0.580387 1 C pz - 7 -0.391398 1 C px 20 -0.257145 3 H s - 8 0.224287 1 C py 30 0.155799 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.489241D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.533089 4 H s 24 -1.499882 5 H s - 7 -1.236927 1 C px 9 0.745549 1 C pz - 3 -0.248549 1 C px 8 -0.168021 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.666223D-01 - MO Center= 3.9D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.189289 3 H s 9 -1.127542 1 C pz - 6 -0.943865 1 C s 7 -0.598392 1 C px - 8 -0.535682 1 C py 15 -0.384182 2 F s - 17 0.339126 2 F py 24 -0.340101 5 H s - 22 -0.336224 4 H s 5 -0.199847 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.331187D-01 - MO Center= 3.5D-01, -1.7D+00, 2.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.702999 6 Cl s 34 -1.669086 6 Cl s - 32 -0.487791 6 Cl py 26 -0.387624 6 Cl s - 36 0.339737 6 Cl py 8 -0.190672 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.127544D-01 - MO Center= 2.6D-01, -1.1D+00, 1.9D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.035890 6 Cl pz 37 -0.942948 6 Cl pz - 31 0.455056 6 Cl px 35 -0.410235 6 Cl px - 29 -0.300117 6 Cl pz 9 -0.285608 1 C pz - 19 0.240770 3 H s 36 -0.232310 6 Cl py - 32 0.214841 6 Cl py 5 0.208179 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.157270D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.032417 6 Cl px 35 -0.940401 6 Cl px - 33 -0.482537 6 Cl pz 37 0.440183 6 Cl pz - 7 -0.328104 1 C px 27 -0.298980 6 Cl px - 23 -0.217692 5 H s 21 0.202613 4 H s - 3 0.197125 1 C px 9 0.163158 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.804378D-01 - MO Center= 1.5D-01, -7.0D-01, 8.2D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.447761 6 Cl py 34 1.170096 6 Cl s - 32 -1.015399 6 Cl py 8 0.920036 1 C py - 30 -0.821912 6 Cl s 4 -0.308762 1 C py - 35 -0.282944 6 Cl px 28 0.280303 6 Cl py - 6 -0.256676 1 C s 21 -0.222974 4 H s - - Vector 27 Occ=0.000000D+00 E= 9.625251D-01 - MO Center= 7.2D-02, 3.8D-01, 1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.264460 1 C px 9 -0.713648 1 C pz - 3 -0.650895 1 C px 35 -0.562895 6 Cl px - 23 0.469372 5 H s 21 -0.452608 4 H s - 31 0.395793 6 Cl px 5 0.365846 1 C pz - 37 0.322843 6 Cl pz 33 -0.228345 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.846463D-01 - MO Center= -1.1D-01, 2.8D-01, -1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.279324 1 C pz 5 -0.708266 1 C pz - 7 0.699753 1 C px 37 -0.571299 6 Cl pz - 3 -0.410171 1 C px 19 -0.403881 3 H s - 33 0.397148 6 Cl pz 35 -0.327260 6 Cl px - 21 0.310206 4 H s 23 0.291101 5 H s - - - center of mass - -------------- - x = 0.50707521 y = 0.39931315 z = 0.91775913 - - moments of inertia (a.u.) - ------------------ - 828.546038542495 -27.204181339921 -23.958092081812 - -27.204181339921 109.900824589545 -207.870192075109 - -23.958092081812 -207.870192075109 750.859092294889 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.62 1.99 0.39 1.47 1.23 1.55 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.26 - 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.169538 0.000000 16.408508 - 1 0 1 0 -2.133379 0.000000 15.110184 - 1 0 0 1 -2.466702 0.000000 30.021788 - - 2 2 0 0 -20.329997 0.000000 19.196024 - 2 1 1 0 -3.248193 0.000000 18.902738 - 2 1 0 1 -2.367622 0.000000 26.612742 - 2 0 2 0 -43.752265 0.000000 361.789135 - 2 0 1 1 -10.979379 0.000000 110.411086 - 2 0 0 2 -25.767284 0.000000 75.112970 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.131310 1.306957 -0.010444 -0.005570 0.012261 -0.007971 - 2 F 0.956978 5.058019 2.733758 -0.001246 0.003863 -0.001951 - 3 H 0.718511 2.293144 1.642565 0.006091 -0.005400 0.008389 - 4 H 0.761031 1.687595 -1.799228 0.002572 0.001612 -0.001300 - 5 H -2.167552 1.300850 -0.064046 -0.003442 -0.000140 0.001648 - 6 Cl 0.545387 -2.560901 0.335373 0.001595 -0.012196 0.001185 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64669326851265 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12581720 1.26901056 -0.00607179 2.000 - 2 1.36009463 4.83792576 3.33538374 1.720 - 3 0.70458271 2.31321671 1.62602553 1.300 - 4 0.74701437 1.68283029 -1.79782264 1.300 - 5 -2.16008804 1.29923574 -0.07630237 1.300 - 6 0.56181165 -2.43948221 0.38314483 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 181 ) 181 - 2 ( 29, 474 ) 474 - 3 ( 3, 8 ) 8 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 108 - molecular surface = 91.203 angstrom**2 - molecular volume = 56.244 angstrom**3 - G(cav/disp) = 1.316 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 327.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 327.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.863D+04 #integrals = 1.794D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6514699121 1.07D-02 4.09D-03 321.0 - 2 -595.6514824036 6.21D-04 5.23D-04 321.1 - 3 -595.6514820592 1.27D-04 1.08D-04 321.2 - 4 -595.6514819230 2.27D-05 1.87D-05 321.2 - 5 -595.6514819883 1.76D-06 1.29D-06 321.3 - 6 -595.6514819293 4.41D-07 2.07D-07 321.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6514819293 - (electrostatic) solvation energy = 595.6514819293 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.651481929308 - One-electron energy = -1006.137957098676 - Two-electron energy = 320.935483175949 - Nuclear repulsion energy = 83.080139095988 - COSMO energy = 6.470852897431 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0695 - 2 -25.8256 - 3 -11.2130 - 4 -10.4616 - 5 -7.9253 - 6 -7.9223 - 7 -7.9222 - 8 -1.2516 - 9 -1.0703 - 10 -0.9032 - 11 -0.5957 - 12 -0.5879 - 13 -0.4761 - 14 -0.4307 - 15 -0.4284 - 16 -0.3592 - 17 -0.3586 - 18 -0.3323 - 19 0.1632 - 20 0.3094 - 21 0.3475 - 22 0.4819 - 23 0.7320 - 24 0.8104 - 25 0.8126 - 26 0.8697 - 27 0.9602 - 28 0.9854 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.251560D+00 - MO Center= 7.2D-01, 2.5D+00, 1.8D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821141 2 F s 10 -0.252396 2 F s - 11 0.230273 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.070322D+00 - MO Center= 2.0D-01, -8.1D-01, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.512891 6 Cl s 34 0.424849 6 Cl s - 26 -0.409840 6 Cl s 6 0.298015 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.032309D-01 - MO Center= -2.4D-02, 3.0D-01, -6.3D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.594300 1 C s 34 -0.321392 6 Cl s - 30 -0.272499 6 Cl s 26 0.227608 6 Cl s - 1 -0.187462 1 C s 2 0.185341 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.956993D-01 - MO Center= -1.7D-01, 6.0D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.326162 1 C px 7 0.261489 1 C px - 21 0.217308 4 H s 23 -0.217301 5 H s - 5 -0.192417 1 C pz 22 0.167061 4 H s - 24 -0.167610 5 H s 9 -0.154593 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.879210D-01 - MO Center= 8.5D-02, 8.1D-01, 2.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.319132 1 C pz 9 0.286936 1 C pz - 19 0.227063 3 H s 3 0.175479 1 C px - 7 0.157000 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.760754D-01 - MO Center= 2.0D-01, -7.1D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485367 6 Cl py 36 0.389696 6 Cl py - 28 -0.229192 6 Cl py 8 -0.224127 1 C py - 4 -0.209070 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.307496D-01 - MO Center= 3.0D-01, -1.0D+00, 2.7D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.501119 6 Cl pz 37 0.463153 6 Cl pz - 31 0.272509 6 Cl px 35 0.251667 6 Cl px - 29 -0.232811 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.283501D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.505031 6 Cl px 35 0.468207 6 Cl px - 33 -0.280924 6 Cl pz 37 -0.260458 6 Cl pz - 27 -0.234507 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.592087D-01 - MO Center= 7.2D-01, 2.6D+00, 1.8D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.583088 2 F px 12 0.464349 2 F px - 18 -0.269469 2 F pz 14 -0.215111 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.586368D-01 - MO Center= 7.2D-01, 2.5D+00, 1.8D+00, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.460928 2 F pz 17 -0.380284 2 F py - 14 0.364422 2 F pz 13 -0.306588 2 F py - 16 0.234347 2 F px 12 0.185493 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.323065D-01 - MO Center= 6.2D-01, 2.2D+00, 1.5D+00, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.452199 2 F py 13 0.369863 2 F py - 18 0.322861 2 F pz 6 0.321039 1 C s - 20 -0.277604 3 H s 14 0.264406 2 F pz - 9 0.237443 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.632360D-01 - MO Center= 5.6D-02, -6.6D-03, 6.1D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.872737 1 C py 36 0.722044 6 Cl py - 6 -0.701855 1 C s 34 0.418345 6 Cl s - 4 0.355855 1 C py 32 0.299516 6 Cl py - 30 0.153380 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.094462D-01 - MO Center= -3.7D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.964188 1 C s 24 -1.375093 5 H s - 22 -1.351750 4 H s 9 -0.630075 1 C pz - 7 -0.420564 1 C px 8 0.258506 1 C py - 20 -0.193579 3 H s 30 0.169896 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.474540D-01 - MO Center= -3.4D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.522703 4 H s 24 -1.499504 5 H s - 7 -1.238339 1 C px 9 0.742291 1 C pz - 3 -0.245667 1 C px 8 -0.168107 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.819101D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.136275 3 H s 9 -1.094930 1 C pz - 6 -0.955031 1 C s 7 -0.576419 1 C px - 8 -0.557929 1 C py 15 -0.361813 2 F s - 17 0.298818 2 F py 24 -0.299744 5 H s - 22 -0.296375 4 H s 5 -0.203714 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.319748D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.697480 6 Cl s 34 -1.699412 6 Cl s - 32 -0.504127 6 Cl py 26 -0.381818 6 Cl s - 36 0.320068 6 Cl py 8 -0.241192 1 C py - 28 0.152384 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.104358D-01 - MO Center= 2.8D-01, -1.1D+00, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.046553 6 Cl pz 37 -0.961760 6 Cl pz - 31 0.447499 6 Cl px 35 -0.405815 6 Cl px - 29 -0.302239 6 Cl pz 36 -0.283698 6 Cl py - 32 0.257310 6 Cl py 19 0.226798 3 H s - 9 -0.223869 1 C pz 5 0.179750 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.125949D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.045915 6 Cl px 35 -0.961390 6 Cl px - 33 -0.483994 6 Cl pz 37 0.445860 6 Cl pz - 27 -0.301995 6 Cl px 7 -0.270089 1 C px - 23 -0.204754 5 H s 21 0.189553 4 H s - 3 0.175289 1 C px 32 0.159705 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.696512D-01 - MO Center= 1.7D-01, -7.3D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.505279 6 Cl py 34 1.294896 6 Cl s - 32 -1.002901 6 Cl py 8 0.985044 1 C py - 30 -0.866324 6 Cl s 35 -0.333886 6 Cl px - 6 -0.323516 1 C s 4 -0.310956 1 C py - 28 0.277440 6 Cl py 31 0.239934 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.602300D-01 - MO Center= 6.4D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.264745 1 C px 9 -0.724708 1 C pz - 3 -0.655416 1 C px 35 -0.552683 6 Cl px - 23 0.477246 5 H s 21 -0.463573 4 H s - 5 0.373899 1 C pz 31 0.359068 6 Cl px - 37 0.321349 6 Cl pz 33 -0.210161 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.854266D-01 - MO Center= -1.1D-01, 3.4D-01, -1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.302460 1 C pz 7 0.726997 1 C px - 5 -0.719056 1 C pz 37 -0.547807 6 Cl pz - 3 -0.419491 1 C px 19 -0.399434 3 H s - 33 0.348048 6 Cl pz 21 0.325555 4 H s - 23 0.312086 5 H s 35 -0.308984 6 Cl px - - - center of mass - -------------- - x = 0.62706527 y = 0.39384724 z = 1.10800671 - - moments of inertia (a.u.) - ------------------ - 809.057486315354 -58.210991906716 -45.754444863188 - -58.210991906716 162.725394670406 -244.322873594361 - -45.754444863188 -244.322873594361 696.349887855278 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.49 1.24 1.59 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.24 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.37 2.00 1.96 5.91 1.10 2.97 0.90 2.54 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.493356 0.000000 20.328255 - 1 0 1 0 -2.364033 0.000000 14.979480 - 1 0 0 1 -3.032329 0.000000 36.247385 - - 2 2 0 0 -21.096999 0.000000 27.829894 - 2 1 1 0 -4.910318 0.000000 35.043837 - 2 1 0 1 -4.050419 0.000000 44.459350 - 2 0 2 0 -41.611687 0.000000 331.351210 - 2 0 1 1 -13.189422 0.000000 129.928129 - 2 0 0 2 -28.974314 0.000000 108.500830 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.125817 1.269011 -0.006072 -0.002966 0.002795 -0.004919 - 2 F 1.360095 4.837926 3.335384 -0.000370 0.006765 0.000449 - 3 H 0.704583 2.313217 1.626026 0.003754 -0.004085 0.005028 - 4 H 0.747014 1.682830 -1.797823 0.001902 0.001659 -0.000991 - 5 H -2.160088 1.299236 -0.076302 -0.002123 0.000184 0.001366 - 6 Cl 0.561812 -2.439482 0.383145 -0.000198 -0.007319 -0.000932 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.65148192930803 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12789335 1.27683393 -0.00734569 2.000 - 2 1.77425932 4.57433944 3.96933923 1.720 - 3 0.68986257 2.31086598 1.60461830 1.300 - 4 0.73241959 1.67949144 -1.80431885 1.300 - 5 -2.15897178 1.30385264 -0.09192546 1.300 - 6 0.61821757 -2.33572598 0.47403382 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 190 ) 190 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 104 - molecular surface = 92.443 angstrom**2 - molecular volume = 57.027 angstrom**3 - G(cav/disp) = 1.322 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 328.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 328.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.771D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6524303436 3.52D-03 1.44D-03 322.0 - 2 -595.6524311260 1.27D-04 1.05D-04 322.1 - 3 -595.6524315351 2.35D-05 1.83D-05 322.2 - 4 -595.6524310865 4.40D-06 3.42D-06 322.2 - 5 -595.6524312337 1.71D-06 6.79D-07 322.3 - 6 -595.6524311771 2.69D-07 1.11D-07 322.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6524311771 - (electrostatic) solvation energy = 595.6524311771 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652431177059 - One-electron energy = -1005.312045100992 - Two-electron energy = 320.487142156840 - Nuclear repulsion energy = 82.710908540943 - COSMO energy = 6.461563226150 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0758 - 2 -25.8135 - 3 -11.2183 - 4 -10.4685 - 5 -7.9323 - 6 -7.9290 - 7 -7.9290 - 8 -1.2384 - 9 -1.0827 - 10 -0.9077 - 11 -0.6004 - 12 -0.5953 - 13 -0.4851 - 14 -0.4337 - 15 -0.4325 - 16 -0.3486 - 17 -0.3485 - 18 -0.3295 - 19 0.1660 - 20 0.3092 - 21 0.3442 - 22 0.4627 - 23 0.7303 - 24 0.8090 - 25 0.8097 - 26 0.8643 - 27 0.9546 - 28 0.9782 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238402D+00 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826084 2 F s 10 -0.253046 2 F s - 11 0.230063 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.082665D+00 - MO Center= 2.2D-01, -7.3D-01, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509082 6 Cl s 34 0.411804 6 Cl s - 26 -0.405307 6 Cl s 6 0.311963 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.077319D-01 - MO Center= -7.8D-03, 2.8D-01, 1.3D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.591609 1 C s 34 -0.332125 6 Cl s - 30 -0.284055 6 Cl s 26 0.235714 6 Cl s - 1 -0.185660 1 C s 2 0.182843 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.004252D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321214 1 C px 7 0.260651 1 C px - 21 0.217952 4 H s 23 -0.211949 5 H s - 5 -0.201118 1 C pz 9 -0.164377 1 C pz - 22 0.163020 4 H s 24 -0.159198 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.953201D-01 - MO Center= 5.9D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318364 1 C pz 9 0.283740 1 C pz - 19 0.230494 3 H s 3 0.186631 1 C px - 7 0.165308 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.851027D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481045 6 Cl py 36 0.371811 6 Cl py - 8 -0.236733 1 C py 4 -0.225575 1 C py - 28 -0.226679 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.337172D-01 - MO Center= 3.3D-01, -1.0D+00, 2.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.498816 6 Cl pz 37 0.457595 6 Cl pz - 31 0.273009 6 Cl px 35 0.250391 6 Cl px - 29 -0.231154 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.325024D-01 - MO Center= 2.9D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.501839 6 Cl px 35 0.461318 6 Cl px - 33 -0.287487 6 Cl pz 37 -0.264273 6 Cl pz - 27 -0.232504 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.485501D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.596011 2 F px 12 0.473523 2 F px - 18 -0.242749 2 F pz 14 -0.193121 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.484622D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.486012 2 F py 18 -0.399412 2 F pz - 13 0.386965 2 F py 14 -0.316547 2 F pz - - Vector 18 Occ=2.000000D+00 E=-3.295327D-01 - MO Center= 8.5D-01, 2.2D+00, 1.9D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.404673 2 F pz 17 0.382047 2 F py - 14 0.330461 2 F pz 20 -0.317464 3 H s - 13 0.311451 2 F py 6 0.308624 1 C s - 9 0.212995 1 C pz 16 0.184289 2 F px - 12 0.150578 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.660161D-01 - MO Center= 7.5D-02, -3.6D-02, 8.3D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.879809 1 C py 6 -0.790858 1 C s - 36 0.764094 6 Cl py 34 0.468451 6 Cl s - 4 0.343095 1 C py 32 0.303669 6 Cl py - 7 -0.160694 1 C px 35 -0.156903 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.091693D-01 - MO Center= -3.7D-01, 7.8D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.958538 1 C s 24 -1.376892 5 H s - 22 -1.356847 4 H s 9 -0.641958 1 C pz - 7 -0.426240 1 C px 8 0.264558 1 C py - 20 -0.185873 3 H s 30 0.176939 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.441667D-01 - MO Center= -3.5D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.520091 4 H s 24 -1.500544 5 H s - 7 -1.238761 1 C px 9 0.740614 1 C pz - 3 -0.244352 1 C px 8 -0.163715 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.627135D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.056830 3 H s 9 -1.084755 1 C pz - 6 -0.916100 1 C s 7 -0.570915 1 C px - 8 -0.533710 1 C py 22 -0.315206 4 H s - 24 -0.314460 5 H s 15 -0.270732 2 F s - 5 -0.211014 1 C pz 17 0.207055 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.303378D-01 - MO Center= 4.0D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.717033 6 Cl s 30 1.696808 6 Cl s - 32 -0.504343 6 Cl py 26 -0.379550 6 Cl s - 36 0.304864 6 Cl py 8 -0.260555 1 C py - 28 0.152647 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.089925D-01 - MO Center= 3.0D-01, -1.0D+00, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.008527 6 Cl pz 37 -0.930351 6 Cl pz - 31 0.516436 6 Cl px 35 -0.471203 6 Cl px - 36 -0.321482 6 Cl py 32 0.303825 6 Cl py - 29 -0.290772 6 Cl pz 19 0.219051 3 H s - 9 -0.208093 1 C pz 5 0.157710 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.096617D-01 - MO Center= 2.9D-01, -1.0D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.012391 6 Cl px 35 -0.934379 6 Cl px - 33 -0.560351 6 Cl pz 37 0.517780 6 Cl pz - 27 -0.291930 6 Cl px 7 -0.249129 1 C px - 23 -0.197741 5 H s 21 0.193441 4 H s - 3 0.165217 1 C px 29 0.161578 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 8.642538D-01 - MO Center= 2.1D-01, -7.3D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.522517 6 Cl py 34 1.342729 6 Cl s - 8 0.999559 1 C py 32 -0.996136 6 Cl py - 30 -0.877434 6 Cl s 35 -0.367151 6 Cl px - 6 -0.351173 1 C s 4 -0.306418 1 C py - 37 -0.280014 6 Cl pz 28 0.276221 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.545974D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.264996 1 C px 9 -0.730102 1 C pz - 3 -0.655328 1 C px 35 -0.556901 6 Cl px - 23 0.474884 5 H s 21 -0.467113 4 H s - 5 0.377117 1 C pz 31 0.350507 6 Cl px - 37 0.323169 6 Cl pz 33 -0.203630 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.781919D-01 - MO Center= -1.1D-01, 3.6D-01, -1.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.340654 1 C pz 7 0.744305 1 C px - 5 -0.716035 1 C pz 37 -0.538859 6 Cl pz - 19 -0.436424 3 H s 3 -0.408856 1 C px - 33 0.325207 6 Cl pz 21 0.314369 4 H s - 23 0.303647 5 H s 35 -0.296750 6 Cl px - - - center of mass - -------------- - x = 0.76893338 y = 0.37519715 z = 1.32779378 - - moments of inertia (a.u.) - ------------------ - 799.541794435455 -81.843524392930 -73.603237103902 - -81.843524392930 229.736563426861 -272.317545996260 - -73.603237103902 -272.317545996260 646.394364071255 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.89 2.48 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.906524 0.000000 24.973983 - 1 0 1 0 -2.441489 0.000000 14.416927 - 1 0 0 1 -3.724506 0.000000 43.446928 - - 2 2 0 0 -22.194214 0.000000 40.600894 - 2 1 1 0 -6.448148 0.000000 47.526303 - 2 1 0 1 -6.348738 0.000000 68.355236 - 2 0 2 0 -39.585767 0.000000 300.709355 - 2 0 1 1 -15.333055 0.000000 145.092910 - 2 0 0 2 -33.189598 0.000000 151.460063 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.127893 1.276834 -0.007346 -0.001953 -0.001526 -0.004220 - 2 F 1.774259 4.574339 3.969339 0.002347 0.007733 0.006274 - 3 H 0.689863 2.310866 1.604618 0.001026 -0.002535 0.000529 - 4 H 0.732420 1.679491 -1.804319 0.000533 0.000183 -0.000997 - 5 H -2.158972 1.303853 -0.091925 -0.001318 -0.000131 0.000059 - 6 Cl 0.618218 -2.335726 0.474034 -0.000636 -0.003723 -0.001646 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.65243117705927 - neb: sum0a,sum0b,sum0,sum0_old= 1.9768332635531325E-002 1.9111191249096115E-002 1.9111191249096115E-002 1.9768332635531325E-002 2 T 5.0000000000000010E-002 - neb: imax,Gmax= 114 5.0499537622341599E-002 + neb: final energy -595.09009020164865 + neb: sum0a,sum0b,sum0,sum0_old= 0.55685052164207316 0.45024023621198367 0.45024023621198367 0.55685052164207316 1 T 0.10000000000000002 + neb: imax,Gmax= 35 0.26642425865845137 - neb: Path Energy # 4 + neb: Path Energy # 2 neb: ---------------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.75848403715963 - neb: 3 -595.73669060316604 - neb: 4 -595.68618834721497 - neb: 5 -595.64524017901476 - neb: 6 -595.63989471432672 - neb: 7 -595.64669326851265 - neb: 8 -595.65148192930803 - neb: 9 -595.65243117705927 - neb: 10 -595.64653344787507 + neb: 1 -595.65115723259021 + neb: 2 -595.45080684529933 + neb: 3 -595.57647390962040 + neb: 4 -595.56734123566218 + neb: 5 -595.50724013422951 + neb: 6 -595.36011694664796 + neb: 7 -595.24419544848763 + neb: 8 -595.15622484815060 + neb: 9 -595.09009020164865 + neb: 10 -595.04783025341237 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.595E+03 * + neb: : * + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76264208007558 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 6 - energy= -595.75848403715963 -C -0.128878 1.212716 0.016933 -F -0.228446 2.626182 0.188972 -H 0.431400 0.938907 0.887469 -H 0.407441 0.934619 -0.886820 -H -1.093905 0.723409 -0.006188 -Cl 0.312071 -1.806956 0.158115 +energy= -595.450807 +C -0.259255 0.553580 -0.378517 +F 0.000910 2.293674 0.837430 +H 0.114301 1.096580 0.268963 +H 0.278613 0.511728 -1.214098 +H -1.155961 0.403416 -0.115127 +Cl 0.322375 -0.728632 0.371799 6 - energy= -595.73669060316604 -C -0.113705 1.183930 0.024244 -F -0.078396 2.632338 0.456483 -H 0.425080 0.926249 0.886686 -H 0.397625 0.938897 -0.915421 -H -1.116831 0.724817 -0.023111 -Cl 0.329035 -1.675477 0.188838 +energy= -595.576474 +C -0.329457 0.530576 -0.637457 +F 0.237509 2.505073 1.429883 +H -0.084867 1.374690 -0.041707 +H 0.432006 0.507469 -1.322991 +H -1.188451 0.381792 -0.061279 +Cl 0.399942 -0.962413 0.633375 6 - energy= -595.68618834721497 -C -0.106238 1.056466 0.013129 -F 0.056491 2.681306 0.696839 -H 0.428672 0.987784 0.902316 -H 0.408314 0.922012 -0.936527 -H -1.136155 0.707119 -0.026760 -Cl 0.319685 -1.603302 0.183239 +energy= -595.567341 +C -0.311339 0.503651 -0.607805 +F 0.579704 3.215705 1.777079 +H -0.149794 1.469288 0.048055 +H 0.417338 0.520769 -1.415570 +H -1.409351 0.371779 -0.386853 +Cl 0.528213 -1.411887 0.800147 6 - energy= -595.64524017901476 -C -0.091583 0.895186 -0.001209 -F 0.175072 2.734951 0.912637 -H 0.414788 1.079843 0.899300 -H 0.414116 0.910430 -0.949191 -H -1.147205 0.695320 -0.029379 -Cl 0.309149 -1.531032 0.176787 +energy= -595.507240 +C -0.278219 0.478662 -0.547301 +F 0.537652 3.940977 1.839130 +H -0.016172 1.580922 0.217467 +H 0.397034 0.524095 -1.429576 +H -1.433379 0.208661 -1.018631 +Cl 0.523329 -1.616316 0.787140 6 - energy= -595.63989471432672 -C -0.075183 0.759426 -0.005961 -F 0.318455 2.739170 1.157439 -H 0.394334 1.166587 0.884464 -H 0.412849 0.903620 -0.952137 -H -1.147680 0.690896 -0.031945 -Cl 0.298591 -1.437518 0.170035 +energy= -595.360117 +C -0.312432 0.466191 -0.635617 +F 0.835455 4.544239 2.179193 +H 0.118297 1.799610 0.323950 +H 0.399803 0.524621 -1.434142 +H -1.628357 -0.028662 -1.236619 +Cl 0.804393 -2.130581 0.924209 6 - energy= -595.64669326851265 -C -0.069486 0.691612 -0.005527 -F 0.506411 2.676587 1.446642 -H 0.380219 1.213479 0.869208 -H 0.402720 0.893036 -0.952110 -H -1.147019 0.688380 -0.033892 -Cl 0.288606 -1.355170 0.177472 +energy= -595.244195 +C -0.295758 0.416320 -0.647885 +F 1.019397 5.205505 2.600135 +H 0.195164 2.002250 0.496042 +H 0.398887 0.525107 -1.439890 +H -1.792994 -0.040355 -1.500430 +Cl 1.056867 -2.627953 1.292352 6 - energy= -595.65148192930803 -C -0.066580 0.671531 -0.003213 -F 0.719731 2.560119 1.765008 -H 0.372849 1.224101 0.860455 -H 0.395303 0.890515 -0.951366 -H -1.143069 0.687526 -0.040377 -Cl 0.297298 -1.290918 0.202751 +energy= -595.156225 +C -0.290982 0.405182 -0.650492 +F 1.232675 5.859937 3.030118 +H 0.264990 2.221407 0.640704 +H 0.371079 0.547371 -1.495430 +H -1.965901 -0.100353 -1.784309 +Cl 1.264230 -3.114201 1.649419 6 - energy= -595.65243117705927 -C -0.067678 0.675671 -0.003887 -F 0.938897 2.420635 2.100483 -H 0.365059 1.222857 0.849127 -H 0.387580 0.888748 -0.954804 -H -1.142478 0.689969 -0.048645 -Cl 0.327147 -1.236012 0.250848 +energy= -595.090090 +C -0.286622 0.396321 -0.652306 +F 1.425893 6.632657 3.423115 +H 0.329938 2.487332 0.780383 +H 0.346729 0.566938 -1.554780 +H -2.135783 -0.188462 -2.057507 +Cl 1.390964 -3.605218 1.837353 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 NEB Method @@ -150281,6 +101772,7 @@ Cl 0.362171 -1.189840 0.319491 nbeads = 10 nhist = 10 natoms = 6 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+01 @@ -150288,38 +101780,66 @@ Cl 0.362171 -1.189840 0.319491 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 4 -595.677362 -595.645240 -595.762642 -595.639895 0.05050 0.01030 0.00052 0.00019 329.1 +@neb 2 -595.359977 -595.507240 -595.651157 -595.047830 0.26642 0.05001 0.00857 0.00687 326.8 - it,converged= 4 F - neb: iteration # 5 + it,converged= 2 F + neb: iteration # 3 neb: using fixed point - neb: ||,= 6.3447959864613337E-002 8.5671652831059181E-002 + neb: ||,= 0.18083934134307159 1.0497681612175869 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48623412 1.03530523 -0.71519436 2.000 + 2 -0.00750446 4.36084733 1.57437260 1.720 + 3 0.22855137 2.09157746 0.52837783 1.300 + 4 0.51967980 0.97671729 -2.31999509 1.300 + 5 -2.21603137 0.77260836 -0.23117499 1.300 + 6 0.63258367 -1.44155373 0.71851480 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 12, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 97 + molecular surface = 89.337 angstrom**2 + molecular volume = 55.390 angstrom**3 + G(cav/disp) = 1.307 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -150328,31 +101848,6 @@ Cl 0.362171 -1.189840 0.319491 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.24084530 2.29193949 0.03563525 2.000 - 2 -0.43380078 4.96301460 0.35400002 1.720 - 3 0.81654404 1.76648244 1.67723608 1.300 - 4 0.76928306 1.77150942 -1.67365780 1.300 - 5 -2.06638060 1.37219037 -0.01013636 1.300 - 6 0.59055692 -3.41571900 0.29958206 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 175 ) 175 - 2 ( 23, 359 ) 359 - 3 ( 10, 132 ) 132 - 4 ( 10, 145 ) 145 - 5 ( 14, 138 ) 138 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.287 angstrom**2 - molecular volume = 55.730 angstrom**3 - G(cav/disp) = 1.311 kcal/mol ...... end of -cosmo- initialization ...... @@ -150388,7 +101883,7 @@ Cl 0.362171 -1.189840 0.319491 - Forming initial guess at 329.2s + Forming initial guess at 327.2s Loading old vectors from job with title : @@ -150396,7 +101891,7 @@ Cl 0.362171 -1.189840 0.319491 F-CH3-Cl- NEB calculations - Starting SCF solution at 329.2s + Starting SCF solution at 327.2s @@ -150410,283 +101905,286 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.681D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7588406524 8.57D-03 3.52D-03 323.0 - 2 -595.7588458046 7.35D-05 2.45D-05 323.1 - 3 -595.7588459363 3.06D-06 1.09D-06 323.2 - 4 -595.7588459077 1.32D-06 5.57D-07 323.2 - 5 -595.7588459456 1.27D-06 4.55D-07 323.3 - 6 -595.7588459312 5.18D-07 1.71D-07 323.3 + 1 -595.4831785358 1.32D-01 3.65D-02 327.2 + 2 -595.4838194546 6.31D-03 2.97D-03 327.3 + 3 -595.4838251551 5.48D-04 4.08D-04 327.5 + 4 -595.4838252221 8.98D-05 6.65D-05 327.7 + 5 -595.4838252242 1.47D-05 1.08D-05 327.9 + 6 -595.4838252195 2.41D-06 1.77D-06 328.1 + 7 -595.4838252260 4.01D-07 2.81D-07 328.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7588459312 - (electrostatic) solvation energy = 595.7588459312 (******** kcal/mol) + sol phase energy = -595.4838252260 + (electrostatic) solvation energy = 595.4838252260 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.758845931180 - One-electron energy = -1003.173160566950 - Two-electron energy = 319.020571381148 - Nuclear repulsion energy = 81.851837117228 - COSMO energy = 6.541906137394 + Total SCF energy = -595.483825225994 + One-electron energy = -1048.981707426023 + Two-electron energy = 342.337022159896 + Nuclear repulsion energy = 104.201445848875 + COSMO energy = 6.959414191258 - Time for solution = 0.5s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -103.9722 - 2 -26.1074 - 3 -11.2215 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5349 - 9 -0.9472 - 10 -0.9243 - 11 -0.6616 - 12 -0.6531 - 13 -0.6195 - 14 -0.5047 - 15 -0.5030 - 16 -0.3625 - 17 -0.3623 - 18 -0.3589 - 19 0.3029 - 20 0.3456 - 21 0.3648 - 22 0.3846 - 23 0.7439 - 24 0.8679 - 25 0.8729 - 26 0.8825 - 27 0.9578 - 28 0.9604 + 1 -104.0514 + 2 -25.8244 + 3 -11.0960 + 4 -10.4549 + 5 -7.9194 + 6 -7.9140 + 7 -7.9139 + 8 -1.2784 + 9 -1.1795 + 10 -0.8693 + 11 -0.6654 + 12 -0.6300 + 13 -0.5050 + 14 -0.4218 + 15 -0.4129 + 16 -0.3663 + 17 -0.3637 + 18 -0.2875 + 19 0.2990 + 20 0.3380 + 21 0.3865 + 22 0.5159 + 23 0.7684 + 24 0.8253 + 25 0.8355 + 26 0.8703 + 27 0.9371 + 28 1.0404 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.472199D-01 - MO Center= 1.9D-01, -9.7D-01, 1.2D-01, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-1.278424D+00 + MO Center= -1.1D-03, 2.2D+00, 7.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.474977 6 Cl s 30 0.471024 6 Cl s - 26 -0.394084 6 Cl s 6 0.289291 1 C s + 15 0.781835 2 F s 10 -0.242317 2 F s + 11 0.221466 2 F s - Vector 10 Occ=2.000000D+00 E=-9.243181D-01 - MO Center= -4.9D-03, 4.4D-01, 7.2D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-1.179513D+00 + MO Center= 8.7D-02, -1.1D-01, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.493444 1 C s 34 -0.307049 6 Cl s - 30 -0.291629 6 Cl s 26 0.247017 6 Cl s - 15 -0.242250 2 F s 2 0.181316 1 C s - 1 -0.171011 1 C s + 30 0.446686 6 Cl s 6 0.434131 1 C s + 26 -0.355348 6 Cl s 34 0.274063 6 Cl s + 15 -0.182699 2 F s - Vector 11 Occ=2.000000D+00 E=-6.616275D-01 - MO Center= -1.8D-01, 1.9D+00, 1.3D-01, r^2= 1.3D+00 + Vector 10 Occ=2.000000D+00 E=-8.693442D-01 + MO Center= 2.4D-03, 2.0D-02, 2.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.324274 2 F pz 14 0.301464 2 F pz - 16 0.236243 2 F px 5 0.220078 1 C pz - 12 0.219119 2 F px 9 0.205433 1 C pz + 6 0.568700 1 C s 34 -0.480239 6 Cl s + 30 -0.371863 6 Cl s 26 0.301160 6 Cl s + 1 -0.166440 1 C s 2 0.156516 1 C s - Vector 12 Occ=2.000000D+00 E=-6.531020D-01 - MO Center= -2.0D-01, 2.0D+00, 4.9D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.654127D-01 + MO Center= -2.0D-01, 3.7D-01, -4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.351428 2 F px 12 0.326057 2 F px - 18 -0.238595 2 F pz 14 -0.221149 2 F pz - 7 0.214854 1 C px 3 0.209419 1 C px + 3 0.288352 1 C px 7 0.240151 1 C px + 5 -0.226684 1 C pz 21 0.217065 4 H s + 23 -0.198786 5 H s 9 -0.193519 1 C pz + 31 0.154602 6 Cl px - Vector 13 Occ=2.000000D+00 E=-6.194569D-01 - MO Center= -1.8D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-6.300036D-01 + MO Center= -1.3D-01, 6.0D-01, -5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.469730 2 F py 13 0.396174 2 F py - 4 -0.267144 1 C py 18 0.154101 2 F pz + 5 0.227577 1 C pz 19 0.211724 3 H s + 4 0.194067 1 C py 9 0.189761 1 C pz + 3 0.179407 1 C px 8 0.159565 1 C py + 15 -0.154729 2 F s 33 0.152608 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-5.047111D-01 - MO Center= -2.4D-01, 1.7D+00, 2.1D-01, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-5.050033D-01 + MO Center= 1.0D-01, -1.3D-01, 1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.404172 2 F px 12 0.339209 2 F px - 3 -0.279629 1 C px 24 0.218144 5 H s - 23 0.200634 5 H s 19 -0.189209 3 H s - 20 -0.181702 3 H s 18 0.176523 2 F pz - 7 -0.150488 1 C px + 32 0.411221 6 Cl py 36 0.250641 6 Cl py + 34 -0.234310 6 Cl s 4 -0.219015 1 C py + 33 -0.211839 6 Cl pz 8 -0.192294 1 C py + 28 -0.190744 6 Cl py 31 -0.156876 6 Cl px - Vector 15 Occ=2.000000D+00 E=-5.030347D-01 - MO Center= -5.6D-02, 1.7D+00, -3.8D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.218101D-01 + MO Center= 2.4D-01, -8.1D-02, 4.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.391259 2 F pz 14 0.328268 2 F pz - 5 -0.278566 1 C pz 22 0.245485 4 H s - 21 0.224178 4 H s 16 -0.164229 2 F px - 9 -0.152548 1 C pz + 33 0.438299 6 Cl pz 37 0.404176 6 Cl pz + 32 0.251318 6 Cl py 36 0.249895 6 Cl py + 17 0.213115 2 F py 29 -0.202299 6 Cl pz + 13 0.179392 2 F py 31 0.151481 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.624818D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.129326D-01 + MO Center= 2.4D-01, -5.5D-01, 2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.576397 6 Cl pz 33 0.545491 6 Cl pz - 29 -0.261120 6 Cl pz + 31 0.510078 6 Cl px 35 0.487159 6 Cl px + 33 -0.240650 6 Cl pz 27 -0.235374 6 Cl px + 37 -0.232487 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.623312D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.663131D-01 + MO Center= -4.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.577519 6 Cl px 31 0.546895 6 Cl px - 27 -0.261755 6 Cl px + 18 0.430032 2 F pz 16 -0.378821 2 F px + 14 0.340192 2 F pz 12 -0.300268 2 F px + 17 -0.281739 2 F py 13 -0.223852 2 F py - Vector 18 Occ=2.000000D+00 E=-3.589377D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.636555D-01 + MO Center= 1.6D-04, 2.2D+00, 8.1D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.574964 6 Cl py 32 0.552092 6 Cl py - 28 -0.263406 6 Cl py + 16 0.500890 2 F px 12 0.400332 2 F px + 18 0.329236 2 F pz 20 0.298702 3 H s + 14 0.256449 2 F pz 6 -0.188147 1 C s + 17 -0.171492 2 F py - Vector 19 Occ=0.000000D+00 E= 3.029058D-01 - MO Center= -4.6D-02, 9.9D-01, 8.3D-02, r^2= 2.9D+00 + Vector 18 Occ=2.000000D+00 E=-2.875414D-01 + MO Center= 4.2D-03, 1.4D+00, 4.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.848973 1 C s 20 -1.146533 3 H s - 22 -0.963611 4 H s 24 -0.950053 5 H s - 8 -0.893858 1 C py 15 0.273700 2 F s - 4 -0.212443 1 C py 7 0.169169 1 C px - 17 -0.150702 2 F py + 17 0.443820 2 F py 6 0.363961 1 C s + 13 0.347903 2 F py 18 0.287631 2 F pz + 36 -0.249076 6 Cl py 9 0.236936 1 C pz + 14 0.225171 2 F pz 32 -0.222563 6 Cl py + 4 0.219940 1 C py 8 0.210558 1 C py - Vector 20 Occ=0.000000D+00 E= 3.455993D-01 - MO Center= -1.8D-01, 1.0D+00, -2.7D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 2.989578D-01 + MO Center= -4.9D-02, -7.1D-02, -8.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.075496 1 C s 22 -1.043821 4 H s - 24 -0.874739 5 H s 9 -0.834620 1 C pz - 20 0.771527 3 H s 7 -0.452165 1 C px - 15 -0.416992 2 F s 8 0.377013 1 C py - 17 0.350215 2 F py 5 -0.183999 1 C pz + 6 2.203167 1 C s 34 -1.196642 6 Cl s + 8 -1.045766 1 C py 36 -1.017441 6 Cl py + 24 -0.674900 5 H s 37 0.649306 6 Cl pz + 22 -0.555552 4 H s 35 0.487452 6 Cl px + 9 0.374258 1 C pz 4 -0.262351 1 C py - Vector 21 Occ=0.000000D+00 E= 3.648158D-01 - MO Center= -4.0D-01, 8.4D-01, -3.6D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 3.379585D-01 + MO Center= -2.7D-01, 4.4D-01, -6.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.532743 5 H s 22 1.406766 4 H s - 7 -1.198382 1 C px 9 0.651574 1 C pz - 3 -0.282945 1 C px 5 0.155436 1 C pz - 16 0.153516 2 F px + 6 1.507854 1 C s 22 -1.367872 4 H s + 24 -1.179516 5 H s 9 -0.758631 1 C pz + 7 -0.457077 1 C px 36 0.410223 6 Cl py + 8 0.378908 1 C py 34 0.311663 6 Cl s + 30 0.267474 6 Cl s 5 -0.169399 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.846129D-01 - MO Center= 2.3D-01, 1.1D+00, 6.0D-01, r^2= 2.2D+00 + Vector 21 Occ=0.000000D+00 E= 3.864972D-01 + MO Center= -5.9D-01, 3.8D-01, -7.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.573583 3 H s 9 -0.940657 1 C pz - 6 -0.871269 1 C s 8 -0.598314 1 C py - 15 0.510128 2 F s 7 -0.499809 1 C px - 24 -0.427317 5 H s 17 -0.399319 2 F py - 22 -0.374957 4 H s 5 -0.204855 1 C pz + 24 2.133322 5 H s 22 -1.898956 4 H s + 7 1.565500 1 C px 9 -1.189979 1 C pz + 6 -0.316090 1 C s 20 0.221863 3 H s + 3 0.210321 1 C px - Vector 23 Occ=0.000000D+00 E= 7.439194D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.9D+00 + Vector 22 Occ=0.000000D+00 E= 5.159314D-01 + MO Center= 1.7D-01, 7.3D-01, 2.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.744006 6 Cl s 34 -1.608170 6 Cl s - 26 -0.416392 6 Cl s 6 -0.399396 1 C s - 4 -0.262355 1 C py 32 -0.195410 6 Cl py - 20 0.186452 3 H s 36 0.176228 6 Cl py - 8 0.151213 1 C py + 20 2.879727 3 H s 6 -1.759148 1 C s + 9 -1.216068 1 C pz 8 -0.923436 1 C py + 7 -0.840369 1 C px 34 0.600421 6 Cl s + 15 -0.555747 2 F s 30 -0.538114 6 Cl s + 24 -0.469185 5 H s 17 0.324725 2 F py - Vector 24 Occ=0.000000D+00 E= 8.678757D-01 - MO Center= 2.5D-01, -1.4D+00, 1.6D-01, r^2= 2.9D+00 + Vector 23 Occ=0.000000D+00 E= 7.684118D-01 + MO Center= 4.5D-01, -1.1D+00, 4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.827571 6 Cl px 33 -0.812187 6 Cl pz - 35 -0.764539 6 Cl px 37 0.750048 6 Cl pz - 7 -0.370139 1 C px 9 0.365191 1 C pz - 21 0.250149 4 H s 27 -0.240559 6 Cl px - 29 0.236108 6 Cl pz 23 -0.173065 5 H s + 34 -1.366305 6 Cl s 30 1.251531 6 Cl s + 32 -0.798886 6 Cl py 36 0.621438 6 Cl py + 8 -0.433694 1 C py 20 0.430317 3 H s + 6 -0.401740 1 C s 26 -0.281451 6 Cl s + 31 0.260567 6 Cl px 33 0.258562 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.728553D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.253296D-01 + MO Center= 2.3D-01, -7.9D-01, 2.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.832130 6 Cl px 33 0.818206 6 Cl pz - 35 -0.770616 6 Cl px 37 -0.758856 6 Cl pz - 9 -0.353322 1 C pz 7 -0.333672 1 C px - 27 -0.241700 6 Cl px 29 -0.237581 6 Cl pz - 23 -0.199958 5 H s 19 0.173834 3 H s + 37 -1.044724 6 Cl pz 33 0.969005 6 Cl pz + 35 -0.656434 6 Cl px 31 0.601168 6 Cl px + 34 0.559653 6 Cl s 30 -0.356974 6 Cl s + 32 0.324609 6 Cl py 29 -0.273776 6 Cl pz + 24 -0.200822 5 H s 19 0.190458 3 H s - Vector 26 Occ=0.000000D+00 E= 8.824701D-01 - MO Center= 1.9D-01, -9.8D-01, 1.1D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.355103D-01 + MO Center= 3.6D-01, -7.9D-01, 3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.023524 6 Cl py 36 -0.920715 6 Cl py - 4 -0.500641 1 C py 8 0.375566 1 C py - 6 -0.338102 1 C s 28 -0.299018 6 Cl py - 33 0.247283 6 Cl pz 37 -0.233924 6 Cl pz - 20 0.222029 3 H s 19 0.179288 3 H s + 35 -1.062543 6 Cl px 31 1.018549 6 Cl px + 37 0.719513 6 Cl pz 33 -0.676703 6 Cl pz + 24 -0.294740 5 H s 27 -0.288671 6 Cl px + 22 0.267862 4 H s 29 0.191202 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.577748D-01 - MO Center= -1.5D-01, 1.0D+00, -9.8D-02, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.702640D-01 + MO Center= -3.5D-01, 1.6D-01, -4.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.209222 1 C pz 7 0.777933 1 C px - 5 -0.641584 1 C pz 19 -0.517434 3 H s - 3 -0.414890 1 C px 33 0.316224 6 Cl pz - 37 -0.317677 6 Cl pz 23 0.294563 5 H s - 21 0.251259 4 H s 31 0.185591 6 Cl px + 34 1.464970 6 Cl s 30 -1.076881 6 Cl s + 36 0.734040 6 Cl py 8 0.663501 1 C py + 20 -0.616663 3 H s 7 0.585397 1 C px + 9 0.548167 1 C pz 35 -0.490781 6 Cl px + 37 -0.479755 6 Cl pz 23 0.436594 5 H s - Vector 28 Occ=0.000000D+00 E= 9.604152D-01 - MO Center= -4.6D-02, 9.2D-01, 1.4D-01, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.370915D-01 + MO Center= 3.3D-01, 3.7D-01, 2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.124222 1 C px 9 -0.717104 1 C pz - 3 -0.620399 1 C px 21 -0.471186 4 H s - 23 0.449298 5 H s 5 0.400619 1 C pz - 35 -0.355296 6 Cl px 31 0.352976 6 Cl px - 37 0.239629 6 Cl pz 33 -0.238427 6 Cl pz + 20 1.644426 3 H s 34 -1.519486 6 Cl s + 36 -1.277229 6 Cl py 30 0.993399 6 Cl s + 7 0.755920 1 C px 32 0.639386 6 Cl py + 15 -0.422503 2 F s 19 -0.377487 3 H s + 3 -0.357214 1 C px 24 0.338175 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.040363D+00 + MO Center= -4.7D-02, 6.0D-01, -2.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.318520 1 C pz 7 -1.057792 1 C px + 34 -1.003991 6 Cl s 8 -0.946698 1 C py + 36 -0.706327 6 Cl py 20 0.678513 3 H s + 5 -0.630363 1 C pz 22 0.632287 4 H s + 21 0.552251 4 H s 24 -0.511500 5 H s center of mass -------------- - x = 0.13096135 y = 0.10577436 z = 0.25543271 + x = 0.21255111 y = 0.70638867 z = 0.64378572 moments of inertia (a.u.) ------------------ - 953.106370836817 119.051349458059 -0.962115683484 - 119.051349458059 27.546784458105 3.304830673272 - -0.962115683484 3.304830673272 967.270350221837 + 466.816620189420 49.641476856875 -9.825034962675 + 49.641476856875 67.435913154867 -52.605749379345 + -9.825034962675 -52.605749379345 437.357801402043 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.03 - 3 H 1 0.78 0.49 0.28 - 4 H 1 0.79 0.49 0.31 - 5 H 1 0.79 0.49 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 7.01 1.99 0.38 1.80 1.25 1.58 + 2 F 9 9.80 1.98 0.42 2.49 1.56 3.35 + 3 H 1 0.54 0.48 0.06 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.74 0.53 0.22 + 6 Cl 17 17.14 2.00 1.96 5.91 1.10 3.09 0.86 2.22 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -150695,19 +102193,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.496211 0.000000 4.209635 - 1 0 1 0 2.239856 0.000000 5.261728 - 1 0 0 1 -0.419937 0.000000 8.486149 + 1 1 0 0 -0.332701 0.000000 6.301177 + 1 0 1 0 -2.628627 0.000000 24.793947 + 1 0 0 1 -1.619949 0.000000 20.070147 - 2 2 0 0 -20.558516 0.000000 13.499033 - 2 1 1 0 2.770598 0.000000 -57.010919 - 2 1 0 1 -0.067172 0.000000 1.677026 - 2 0 2 0 -40.247108 0.000000 459.684474 - 2 0 1 1 0.404096 0.000000 -1.109692 - 2 0 0 2 -20.246268 0.000000 8.275557 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.283971 0.000000 13.454902 + 2 1 1 0 0.640719 0.000000 -19.543805 + 2 1 0 1 -0.836568 0.000000 9.134428 + 2 0 2 0 -36.520014 0.000000 218.836955 + 2 0 1 1 -4.978403 0.000000 38.400056 + 2 0 0 2 -21.758089 0.000000 39.868341 NWChem Gradients Module ----------------------- @@ -150724,42 +102219,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.240845 2.291939 0.035635 -0.008062 -0.002267 -0.007869 - 2 F -0.433801 4.963015 0.354000 0.009512 -0.000187 0.015305 - 3 H 0.816544 1.766482 1.677236 -0.000720 0.014575 0.000903 - 4 H 0.769283 1.771509 -1.673658 0.000807 -0.010246 -0.005119 - 5 H -2.066381 1.372190 -0.010136 -0.000854 -0.008921 -0.003588 - 6 Cl 0.590557 -3.415719 0.299582 -0.000683 0.007047 0.000367 + 1 C -0.486234 1.035305 -0.715194 -0.005577 0.034692 0.103602 + 2 F -0.007504 4.360847 1.574373 -0.005528 -0.082994 -0.055961 + 3 H 0.228551 2.091577 0.528378 -0.035120 -0.129126 -0.049649 + 4 H 0.519680 0.976717 -2.319995 0.004312 -0.022247 0.078794 + 5 H -2.216031 0.772608 -0.231175 0.129903 -0.019884 0.020639 + 6 Cl 0.632584 -1.441554 0.718515 -0.087990 0.219559 -0.097425 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.36 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.36 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75884593118019 + neb: final energy -595.48382522599354 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60867843 1.01016984 -1.18148386 2.000 + 2 0.46097796 4.74051655 2.72890731 1.720 + 3 -0.16211568 2.61674394 -0.08681384 1.300 + 4 0.81474037 0.94798634 -2.52148685 1.300 + 5 -2.26513525 0.71116811 -0.13412216 1.300 + 6 0.76121135 -1.81927996 1.20693871 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.580 angstrom**2 + molecular volume = 65.221 angstrom**3 + G(cav/disp) = 1.388 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -150768,31 +102289,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21402495 2.23934592 0.05312986 2.000 - 2 -0.14671111 4.96952904 0.86311340 1.720 - 3 0.80822240 1.73720082 1.67815270 1.300 - 4 0.75143136 1.78312557 -1.72444339 1.300 - 5 -2.10655923 1.37933906 -0.04005512 1.300 - 6 0.62155344 -3.16683288 0.35581996 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 17, 170 ) 170 - 2 ( 24, 369 ) 369 - 3 ( 10, 122 ) 122 - 4 ( 9, 146 ) 146 - 5 ( 14, 142 ) 142 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 89.732 angstrom**2 - molecular volume = 55.335 angstrom**3 - G(cav/disp) = 1.309 kcal/mol ...... end of -cosmo- initialization ...... @@ -150828,7 +102324,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 330.1s + Forming initial guess at 328.4s Loading old vectors from job with title : @@ -150836,7 +102332,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 330.1s + Starting SCF solution at 328.4s @@ -150849,290 +102345,278 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.732D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7379711050 1.50D-02 3.63D-03 323.9 - 2 -595.7379864084 1.77D-04 5.24D-05 324.0 - 3 -595.7379868700 1.50D-05 6.09D-06 324.1 - 4 -595.7379868609 1.48D-06 5.63D-07 324.1 - 5 -595.7379868407 3.28D-07 1.49D-07 324.2 + 1 -595.5826565823 4.75D-02 1.18D-02 328.4 + 2 -595.5828681404 1.61D-03 8.62D-04 328.6 + 3 -595.5828689555 2.29D-04 1.80D-04 328.8 + 4 -595.5828689722 5.25D-05 4.28D-05 329.0 + 5 -595.5828689770 1.23D-05 1.01D-05 329.3 + 6 -595.5828689721 2.91D-06 2.38D-06 329.4 + 7 -595.5828689721 6.84D-07 5.70D-07 329.5 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7379868407 - (electrostatic) solvation energy = 595.7379868407 (******** kcal/mol) + sol phase energy = -595.5828689721 + (electrostatic) solvation energy = 595.5828689721 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.737986840696 - One-electron energy = -1004.847764078710 - Two-electron energy = 319.972111803618 - Nuclear repulsion energy = 82.540203508747 - COSMO energy = 6.597461925649 + Total SCF energy = -595.582868972091 + One-electron energy = -1011.186319004716 + Two-electron energy = 323.514418855637 + Nuclear repulsion energy = 85.211195005723 + COSMO energy = 6.877836171264 - Time for solution = 0.4s + Time for solution = 1.1s Final eigenvalues ----------------- 1 - 1 -103.9720 - 2 -26.0903 - 3 -11.2262 - 4 -10.3610 - 5 -7.8238 - 6 -7.8238 - 7 -7.8238 - 8 -1.5015 - 9 -0.9509 - 10 -0.9197 - 11 -0.6531 - 12 -0.6284 - 13 -0.5868 - 14 -0.5058 - 15 -0.5022 - 16 -0.3628 - 17 -0.3625 - 18 -0.3572 - 19 0.2892 - 20 0.3111 - 21 0.3578 - 22 0.3880 - 23 0.7439 - 24 0.8656 - 25 0.8748 - 26 0.8989 - 27 0.9588 - 28 0.9692 + 1 -104.0586 + 2 -25.8099 + 3 -11.2288 + 4 -10.4502 + 5 -7.9138 + 6 -7.9112 + 7 -7.9110 + 8 -1.2364 + 9 -1.0693 + 10 -0.9333 + 11 -0.6893 + 12 -0.5572 + 13 -0.4457 + 14 -0.4261 + 15 -0.4159 + 16 -0.3468 + 17 -0.3463 + 18 -0.3289 + 19 0.1238 + 20 0.2563 + 21 0.3853 + 22 0.4286 + 23 0.7310 + 24 0.8111 + 25 0.8419 + 26 0.8807 + 27 0.9271 + 28 1.0487 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.508796D-01 - MO Center= 2.1D-01, -8.4D-01, 1.5D-01, r^2= 2.6D+00 + Vector 8 Occ=2.000000D+00 E=-1.236370D+00 + MO Center= 2.4D-01, 2.5D+00, 1.4D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.465434 6 Cl s 34 0.467282 6 Cl s - 26 -0.389120 6 Cl s 6 0.299812 1 C s + 15 0.827747 2 F s 10 -0.253101 2 F s + 11 0.229470 2 F s - Vector 10 Occ=2.000000D+00 E=-9.197429D-01 - MO Center= 3.2D-02, 3.8D-01, 1.1D-01, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-1.069291D+00 + MO Center= 1.4D-01, -4.0D-01, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.498961 1 C s 34 -0.319992 6 Cl s - 30 -0.299360 6 Cl s 26 0.254571 6 Cl s - 15 -0.219375 2 F s 2 0.181041 1 C s - 1 -0.171332 1 C s + 30 0.466191 6 Cl s 34 0.389465 6 Cl s + 26 -0.374490 6 Cl s 6 0.368677 1 C s - Vector 11 Occ=2.000000D+00 E=-6.530868D-01 - MO Center= -8.4D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.333336D-01 + MO Center= -4.7D-02, 1.2D-01, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.257547 1 C pz 18 0.244928 2 F pz - 14 0.228086 2 F pz 17 -0.227756 2 F py - 9 0.213772 1 C pz 13 -0.202897 2 F py - 16 0.171126 2 F px 12 0.157908 2 F px - 19 0.157849 3 H s + 6 0.533951 1 C s 34 -0.374750 6 Cl s + 30 -0.339259 6 Cl s 26 0.282024 6 Cl s + 2 0.180482 1 C s 1 -0.174164 1 C s - Vector 12 Occ=2.000000D+00 E=-6.284104D-01 - MO Center= -1.3D-01, 1.9D+00, 1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.893005D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.360764 2 F px 12 0.331297 2 F px - 7 0.237765 1 C px 3 0.227344 1 C px - 18 -0.200507 2 F pz 14 -0.184250 2 F pz + 3 0.308603 1 C px 7 0.277314 1 C px + 5 -0.257495 1 C pz 21 0.236916 4 H s + 9 -0.233584 1 C pz 23 -0.203566 5 H s - Vector 13 Occ=2.000000D+00 E=-5.868458D-01 - MO Center= -6.8D-02, 2.2D+00, 3.6D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-5.572032D-01 + MO Center= -2.1D-01, 5.4D-01, -2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.372085 2 F py 18 0.323743 2 F pz - 13 0.310182 2 F py 14 0.279224 2 F pz - 4 -0.238422 1 C py 8 -0.165056 1 C py + 4 0.312965 1 C py 8 0.271138 1 C py + 19 0.235041 3 H s 20 0.180450 3 H s + 5 0.171432 1 C pz - Vector 14 Occ=2.000000D+00 E=-5.057768D-01 - MO Center= -1.6D-01, 1.7D+00, 5.8D-02, r^2= 1.7D+00 + Vector 13 Occ=2.000000D+00 E=-4.457043D-01 + MO Center= 2.2D-01, -6.5D-01, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.358331 2 F px 12 0.302233 2 F px - 18 -0.248062 2 F pz 3 -0.238779 1 C px - 22 -0.222183 4 H s 14 -0.209613 2 F pz - 24 0.207779 5 H s 21 -0.196891 4 H s - 23 0.184819 5 H s 5 0.167191 1 C pz + 32 0.464460 6 Cl py 36 0.414582 6 Cl py + 28 -0.219465 6 Cl py 33 -0.212183 6 Cl pz + 37 -0.180317 6 Cl pz 9 0.163591 1 C pz - Vector 15 Occ=2.000000D+00 E=-5.021549D-01 - MO Center= -1.6D-02, 1.8D+00, 3.9D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.260705D-01 + MO Center= 3.9D-01, -9.2D-01, 6.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.306075 2 F pz 14 0.260764 2 F pz - 16 0.260836 2 F px 17 -0.251484 2 F py - 5 -0.223361 1 C pz 12 0.220769 2 F px - 19 -0.220626 3 H s 13 -0.207478 2 F py - 20 -0.175739 3 H s 3 -0.173048 1 C px + 33 -0.392422 6 Cl pz 31 0.388349 6 Cl px + 35 0.367410 6 Cl px 37 -0.368610 6 Cl pz + 32 -0.191069 6 Cl py 29 0.183011 6 Cl pz + 27 -0.181215 6 Cl px 36 -0.181835 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.627692D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.159441D-01 + MO Center= 3.0D-01, -6.8D-01, 5.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.549924 6 Cl pz 33 0.520259 6 Cl pz - 29 -0.249066 6 Cl pz 35 0.177660 6 Cl px - 31 0.168165 6 Cl px + 31 0.414382 6 Cl px 35 0.391905 6 Cl px + 33 0.304047 6 Cl pz 37 0.282824 6 Cl pz + 32 0.202082 6 Cl py 27 -0.193180 6 Cl px + 36 0.192825 6 Cl py - Vector 17 Occ=2.000000D+00 E=-3.625291D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.467973D-01 + MO Center= 2.4D-01, 2.5D+00, 1.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.553927 6 Cl px 31 0.524149 6 Cl px - 27 -0.250898 6 Cl px 37 -0.173879 6 Cl pz - 33 -0.164449 6 Cl pz + 16 0.614307 2 F px 12 0.486808 2 F px + 18 -0.176772 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.572396D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.6D+00 + Vector 17 Occ=2.000000D+00 E=-3.462658D-01 + MO Center= 2.4D-01, 2.5D+00, 1.4D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.572914 6 Cl py 32 0.547691 6 Cl py - 28 -0.261346 6 Cl py + 17 0.527384 2 F py 13 0.417619 2 F py + 18 -0.328152 2 F pz 14 -0.260645 2 F pz + 16 -0.168005 2 F px - Vector 19 Occ=0.000000D+00 E= 2.892473D-01 - MO Center= -8.5D-03, 1.3D+00, 2.5D-01, r^2= 2.1D+00 + Vector 18 Occ=2.000000D+00 E=-3.289226D-01 + MO Center= 2.0D-01, 2.3D+00, 1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.084303 3 H s 8 0.930233 1 C py - 6 -0.702379 1 C s 15 -0.442193 2 F s - 17 0.356655 2 F py 4 0.329920 1 C py - 9 -0.319224 1 C pz 7 -0.299426 1 C px - 24 0.241153 5 H s 22 0.206349 4 H s + 18 0.481592 2 F pz 14 0.390202 2 F pz + 17 0.332256 2 F py 20 -0.323956 3 H s + 6 0.286395 1 C s 13 0.270437 2 F py + 8 0.211252 1 C py 9 0.151243 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.110615D-01 - MO Center= -3.3D-01, 8.4D-01, -4.1D-01, r^2= 2.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.238493D-01 + MO Center= -1.6D-01, 1.9D-01, -3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.028023 1 C s 22 -1.252401 4 H s - 24 -1.249111 5 H s 9 -0.439839 1 C pz - 20 -0.357594 3 H s 7 -0.233135 1 C px - 8 -0.201680 1 C py 17 0.176774 2 F py - 1 -0.168526 1 C s 30 0.166779 6 Cl s + 9 -0.565159 1 C pz 8 0.515423 1 C py + 36 0.450561 6 Cl py 7 -0.409074 1 C px + 37 -0.368303 6 Cl pz 34 0.319546 6 Cl s + 6 -0.301733 1 C s 4 0.241977 1 C py + 5 -0.233525 1 C pz 32 0.218219 6 Cl py - Vector 21 Occ=0.000000D+00 E= 3.578286D-01 - MO Center= -3.4D-01, 8.6D-01, -4.0D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 2.563086D-01 + MO Center= -4.3D-01, 3.9D-01, -6.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.438486 5 H s 22 1.413836 4 H s - 7 -1.165266 1 C px 9 0.627561 1 C pz - 3 -0.284118 1 C px 8 -0.159255 1 C py - 5 0.154911 1 C pz + 6 1.767145 1 C s 24 -1.210921 5 H s + 22 -1.114820 4 H s 8 -0.334966 1 C py - Vector 22 Occ=0.000000D+00 E= 3.880324D-01 - MO Center= 3.0D-01, 1.0D+00, 6.6D-01, r^2= 2.3D+00 + Vector 21 Occ=0.000000D+00 E= 3.853142D-01 + MO Center= -3.3D-01, 3.7D-01, -8.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.853767 3 H s 9 -1.214154 1 C pz - 6 -0.744302 1 C s 22 -0.626971 4 H s - 7 -0.596431 1 C px 24 -0.511368 5 H s - 8 -0.386040 1 C py 15 0.370099 2 F s - 17 -0.316199 2 F py 5 -0.247929 1 C pz + 22 2.094293 4 H s 24 -1.956293 5 H s + 7 -1.521131 1 C px 9 1.193463 1 C pz + 3 -0.249009 1 C px 5 0.181983 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.438597D-01 - MO Center= 3.1D-01, -1.6D+00, 1.6D-01, r^2= 2.6D+00 + Vector 22 Occ=0.000000D+00 E= 4.285976D-01 + MO Center= -1.1D-01, 1.2D+00, -1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.738611 6 Cl s 34 -1.597536 6 Cl s - 26 -0.416389 6 Cl s 6 -0.347913 1 C s - 4 -0.253819 1 C py 32 -0.225586 6 Cl py - 36 0.212069 6 Cl py 20 0.195663 3 H s - 8 0.175354 1 C py + 20 2.046415 3 H s 6 -1.482165 1 C s + 8 -0.936521 1 C py 9 -0.679029 1 C pz + 7 -0.255527 1 C px 30 -0.238829 6 Cl s + 15 -0.234484 2 F s 18 0.227781 2 F pz + 4 -0.214498 1 C py 34 0.191076 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.655968D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 + Vector 23 Occ=0.000000D+00 E= 7.310431D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.939288 6 Cl px 35 -0.863561 6 Cl px - 33 -0.658758 6 Cl pz 37 0.605653 6 Cl pz - 7 -0.421217 1 C px 9 0.307635 1 C pz - 27 -0.273352 6 Cl px 21 0.244688 4 H s - 23 -0.212214 5 H s 29 0.191714 6 Cl pz + 30 1.654581 6 Cl s 34 -1.591182 6 Cl s + 32 -0.400608 6 Cl py 26 -0.380807 6 Cl s + 36 0.316377 6 Cl py 20 0.293614 3 H s + 33 0.250305 6 Cl pz 6 -0.224317 1 C s + 31 0.211663 6 Cl px 37 -0.195585 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.748128D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.110736D-01 + MO Center= 2.5D-01, -6.2D-01, 3.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.960349 6 Cl pz 37 -0.891911 6 Cl pz - 31 0.681324 6 Cl px 35 -0.631509 6 Cl px - 9 -0.495249 1 C pz 7 -0.321527 1 C px - 29 -0.278773 6 Cl pz 20 0.259286 3 H s - 19 0.199109 3 H s 27 -0.197849 6 Cl px + 33 0.768586 6 Cl pz 37 -0.708770 6 Cl pz + 32 0.636020 6 Cl py 36 -0.562265 6 Cl py + 31 0.434903 6 Cl px 35 -0.391560 6 Cl px + 19 0.242604 3 H s 9 -0.236355 1 C pz + 5 0.234472 1 C pz 29 -0.222751 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.989042D-01 - MO Center= 2.2D-01, -9.6D-01, 1.5D-01, r^2= 3.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.418693D-01 + MO Center= 4.1D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.066899 6 Cl py 36 -0.959201 6 Cl py - 4 -0.467643 1 C py 8 0.356081 1 C py - 28 -0.311203 6 Cl py 6 -0.279974 1 C s - 20 0.214495 3 H s 19 0.171490 3 H s + 31 1.015425 6 Cl px 35 -0.997050 6 Cl px + 37 0.697573 6 Cl pz 33 -0.682702 6 Cl pz + 24 -0.338688 5 H s 27 -0.289454 6 Cl px + 22 0.212809 4 H s 29 0.194743 6 Cl pz + 36 -0.171437 6 Cl py 32 0.151828 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.588247D-01 - MO Center= -1.4D-01, 9.5D-01, -9.8D-02, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 8.806960D-01 + MO Center= 1.3D-01, -3.3D-01, 2.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.255760 1 C pz 7 0.807430 1 C px - 5 -0.636974 1 C pz 19 -0.488001 3 H s - 3 -0.435900 1 C px 37 -0.335344 6 Cl pz - 33 0.328730 6 Cl pz 23 0.299762 5 H s - 21 0.246578 4 H s 20 -0.209675 3 H s + 36 1.189796 6 Cl py 34 1.011719 6 Cl s + 32 -0.897594 6 Cl py 9 -0.727326 1 C pz + 30 -0.711346 6 Cl s 8 0.483344 1 C py + 35 -0.485269 6 Cl px 37 -0.445300 6 Cl pz + 5 0.441018 1 C pz 20 -0.356099 3 H s - Vector 28 Occ=0.000000D+00 E= 9.691877D-01 - MO Center= -2.4D-02, 8.5D-01, 1.4D-01, r^2= 3.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.270961D-01 + MO Center= -2.1D-01, -3.3D-02, -4.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.053675 1 C px 9 -0.727218 1 C pz - 3 -0.611440 1 C px 21 -0.475559 4 H s - 23 0.438005 5 H s 5 0.409919 1 C pz - 35 -0.396494 6 Cl px 31 0.384907 6 Cl px - 37 0.262110 6 Cl pz 33 -0.255316 6 Cl pz + 8 1.075751 1 C py 37 -0.766440 6 Cl pz + 34 0.750433 6 Cl s 4 -0.559076 1 C py + 30 -0.535029 6 Cl s 33 0.525501 6 Cl pz + 35 -0.522450 6 Cl px 19 -0.458560 3 H s + 7 0.397803 1 C px 22 -0.390020 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048667D+00 + MO Center= -3.3D-01, 5.0D-01, -5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.748082 1 C py 4 0.687850 1 C py + 7 0.561930 1 C px 3 -0.520830 1 C px + 6 -0.522647 1 C s 5 -0.460596 1 C pz + 32 -0.405679 6 Cl py 36 0.369348 6 Cl py + 30 -0.322281 6 Cl s 33 0.311264 6 Cl pz center of mass -------------- - x = 0.22942574 y = 0.22441789 z = 0.42601270 + x = 0.38334515 y = 0.62146755 z = 1.11766390 moments of inertia (a.u.) ------------------ - 896.680371111127 92.149028751084 1.405441630710 - 92.149028751084 28.466643977501 -36.700852284929 - 1.405441630710 -36.700852284929 901.286497015771 + 666.018530246001 31.997300680304 -33.346976939505 + 31.997300680304 153.895443541553 -104.011791411623 + -33.346976939505 -104.011791411623 561.070152549240 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.23 1.99 0.38 1.51 1.05 1.30 - 2 F 9 9.46 1.98 0.44 2.44 1.55 3.04 - 3 H 1 0.76 0.50 0.25 - 4 H 1 0.78 0.47 0.31 - 5 H 1 0.79 0.47 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 1 C 6 6.75 1.99 0.39 1.51 1.19 1.67 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.63 0.46 0.17 + 5 H 1 0.61 0.45 0.16 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.63 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -151141,19 +102625,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.628077 0.000000 7.414953 - 1 0 1 0 1.887611 0.000000 9.225343 - 1 0 0 1 -0.692632 0.000000 14.049393 + 1 1 0 0 -1.036598 0.000000 11.824813 + 1 0 1 0 -2.547189 0.000000 22.073807 + 1 0 0 1 -3.413604 0.000000 35.246798 - 2 2 0 0 -20.507216 0.000000 12.691609 - 2 1 1 0 2.264054 0.000000 -43.061190 - 2 1 0 1 -0.089242 0.000000 2.696756 - 2 0 2 0 -39.415494 0.000000 430.944089 - 2 0 1 1 -0.521534 0.000000 19.946420 - 2 0 0 2 -20.416359 0.000000 14.665459 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.449165 0.000000 19.806890 + 2 1 1 0 -1.486325 0.000000 -8.827055 + 2 1 0 1 -2.616177 0.000000 29.518582 + 2 0 2 0 -40.855515 0.000000 272.893173 + 2 0 1 1 -10.911399 0.000000 69.226078 + 2 0 0 2 -26.465350 0.000000 106.545180 NWChem Gradients Module ----------------------- @@ -151170,42 +102651,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.214025 2.239346 0.053130 -0.001443 -0.025924 -0.015434 - 2 F -0.146711 4.969529 0.863113 0.019446 0.017630 0.038619 - 3 H 0.808222 1.737201 1.678153 -0.007363 0.036375 -0.002759 - 4 H 0.751431 1.783126 -1.724443 0.001623 -0.019778 -0.013827 - 5 H -2.106559 1.379339 -0.040055 -0.011135 -0.021501 -0.007612 - 6 Cl 0.621553 -3.166833 0.355820 -0.001128 0.013197 0.001014 + 1 C -0.608678 1.010170 -1.181484 -0.028050 -0.013876 -0.082350 + 2 F 0.460978 4.740517 2.728907 0.001327 0.001300 0.007291 + 3 H -0.162116 2.616744 -0.086814 -0.025207 -0.027121 -0.028011 + 4 H 0.814740 0.947986 -2.521487 0.011639 0.020738 0.054610 + 5 H -2.265135 0.711168 -0.134122 0.054977 0.018001 0.050454 + 6 Cl 0.761211 -1.819280 1.206939 -0.014687 0.000958 -0.001995 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.73798684069607 + neb: final energy -595.58286897209086 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58577073 0.97565709 -1.12360024 2.000 + 2 1.08680776 6.07878447 3.34928591 1.720 + 3 -0.27163967 2.76425536 0.09314536 1.300 + 4 0.77668189 0.97334303 -2.67055701 1.300 + 5 -2.65064412 0.68875448 -0.75422492 1.300 + 6 0.99027870 -2.65104015 1.49963613 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.421 angstrom**2 + molecular volume = 71.580 angstrom**3 + G(cav/disp) = 1.447 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -151214,31 +102721,436 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 329.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 329.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5741258775 5.14D-02 1.89D-02 329.8 + 2 -595.5743482228 1.43D-03 6.73D-04 329.9 + 3 -595.5743487446 2.01D-04 1.34D-04 330.1 + 4 -595.5743487568 4.25D-05 3.45D-05 330.4 + 5 -595.5743487559 1.04D-05 8.99D-06 330.6 + 6 -595.5743487576 2.72D-06 2.37D-06 330.7 + 7 -595.5743487501 7.23D-07 6.35D-07 330.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5743487501 + (electrostatic) solvation energy = 595.5743487501 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.574348750062 + One-electron energy = -978.061298269545 + Two-electron energy = 307.123074324110 + Nuclear repulsion energy = 69.035204612450 + COSMO energy = 6.328670582923 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0505 + 2 -25.7710 + 3 -11.3174 + 4 -10.4383 + 5 -7.9015 + 6 -7.8999 + 7 -7.8999 + 8 -1.2083 + 9 -1.0148 + 10 -0.9545 + 11 -0.6723 + 12 -0.5785 + 13 -0.4213 + 14 -0.4155 + 15 -0.4146 + 16 -0.3186 + 17 -0.3185 + 18 -0.3122 + 19 0.0371 + 20 0.2466 + 21 0.2994 + 22 0.3402 + 23 0.7147 + 24 0.7964 + 25 0.8148 + 26 0.8747 + 27 0.9393 + 28 1.0013 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208258D+00 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840096 2 F s 10 -0.254257 2 F s + 11 0.226349 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.014837D+00 + MO Center= 3.2D-01, -9.1D-01, 4.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.503921 6 Cl s 34 0.458360 6 Cl s + 26 -0.407515 6 Cl s 6 0.298787 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.544904D-01 + MO Center= -1.3D-01, 1.7D-01, -2.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.554269 1 C s 34 -0.290513 6 Cl s + 30 -0.277358 6 Cl s 26 0.232400 6 Cl s + 2 0.204654 1 C s 1 -0.186167 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.723478D-01 + MO Center= -3.2D-01, 4.9D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.344827 1 C px 7 0.283720 1 C px + 21 0.238706 4 H s 5 -0.233369 1 C pz + 23 -0.202714 5 H s 9 -0.190035 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.785306D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.293166 1 C py 19 0.250540 3 H s + 8 0.247771 1 C py 5 0.237227 1 C pz + 20 0.208680 3 H s 9 0.194636 1 C pz + 3 0.165114 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.212716D-01 + MO Center= 3.9D-01, -1.1D+00, 5.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.440687 6 Cl py 36 0.428103 6 Cl py + 33 -0.224192 6 Cl pz 37 -0.217792 6 Cl pz + 28 -0.209640 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.155282D-01 + MO Center= 5.2D-01, -1.4D+00, 7.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.475042 6 Cl px 35 0.454009 6 Cl px + 33 -0.332630 6 Cl pz 37 -0.317607 6 Cl pz + 27 -0.222600 6 Cl px 29 0.155849 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.145757D-01 + MO Center= 5.1D-01, -1.4D+00, 7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.390269 6 Cl pz 37 0.373345 6 Cl pz + 32 0.305173 6 Cl py 31 0.298833 6 Cl px + 36 0.289979 6 Cl py 35 0.285903 6 Cl px + 29 -0.183085 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.185731D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618527 2 F px 12 0.483225 2 F px + 18 -0.150375 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.185036D-01 + MO Center= 5.8D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461924 2 F py 18 -0.455724 2 F pz + 13 0.360911 2 F py 14 -0.356027 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.122145D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.430924 2 F py 18 0.430049 2 F pz + 13 0.334662 2 F py 14 0.333828 2 F pz + 20 -0.230204 3 H s 16 0.193404 2 F px + 6 0.168713 1 C s 12 0.150250 2 F px + + Vector 19 Occ=0.000000D+00 E= 3.709757D-02 + MO Center= -1.2D-01, 1.1D-01, -2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.492589 1 C py 9 -0.416483 1 C pz + 6 -0.329608 1 C s 36 0.300887 6 Cl py + 4 0.283688 1 C py 7 -0.268879 1 C px + 5 -0.238423 1 C pz 37 -0.211184 6 Cl pz + 32 0.209174 6 Cl py 3 -0.153590 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.466219D-01 + MO Center= -6.0D-01, 4.5D-01, -8.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.685248 1 C s 24 -1.227318 5 H s + 22 -1.082462 4 H s 9 -0.381767 1 C pz + 7 -0.302911 1 C px 20 -0.153591 3 H s + + Vector 21 Occ=0.000000D+00 E= 2.993756D-01 + MO Center= -1.6D-01, 1.3D+00, -2.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.709179 3 H s 6 -0.953239 1 C s + 8 -0.847951 1 C py 9 -0.525606 1 C pz + 7 -0.315541 1 C px 4 -0.239554 1 C py + 24 -0.200604 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.402458D-01 + MO Center= -3.9D-01, 4.4D-01, -1.1D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.744999 4 H s 24 -1.503763 5 H s + 7 -1.316976 1 C px 9 0.871550 1 C pz + 3 -0.277029 1 C px 20 -0.217581 3 H s + 5 0.179710 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.146759D-01 + MO Center= 5.7D-01, -1.6D+00, 8.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.756543 6 Cl s 34 -1.642359 6 Cl s + 26 -0.412638 6 Cl s 32 -0.246126 6 Cl py + 36 0.213721 6 Cl py 4 -0.171943 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.963861D-01 + MO Center= 2.3D-01, -7.8D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.782791 6 Cl pz 37 -0.710730 6 Cl pz + 32 0.521440 6 Cl py 36 -0.461310 6 Cl py + 9 -0.406169 1 C pz 31 0.353856 6 Cl px + 5 0.342208 1 C pz 35 -0.322196 6 Cl px + 8 -0.281863 1 C py 19 0.257387 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.147875D-01 + MO Center= 4.5D-01, -1.2D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.018305 6 Cl px 35 -0.935821 6 Cl px + 33 -0.544708 6 Cl pz 37 0.506550 6 Cl pz + 7 -0.471966 1 C px 27 -0.295341 6 Cl px + 9 0.281977 1 C pz 21 0.203219 4 H s + 24 -0.195661 5 H s 3 0.186036 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.747119D-01 + MO Center= 1.9D-01, -7.5D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.070765 6 Cl py 32 1.016449 6 Cl py + 9 0.482396 1 C pz 21 0.381946 4 H s + 34 -0.383837 6 Cl s 23 0.351146 5 H s + 30 0.324958 6 Cl s 28 -0.287991 6 Cl py + 35 0.272047 6 Cl px 5 -0.254405 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.393422D-01 + MO Center= 1.5D-02, -4.0D-01, -9.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.737979 6 Cl pz 33 -0.694255 6 Cl pz + 8 -0.634347 1 C py 9 -0.553693 1 C pz + 5 0.518861 1 C pz 35 0.479734 6 Cl px + 31 -0.448285 6 Cl px 7 -0.424625 1 C px + 19 0.376878 3 H s 3 0.372854 1 C px + + Vector 28 Occ=0.000000D+00 E= 1.001276D+00 + MO Center= -2.5D-01, 5.3D-01, -5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.015402 1 C py 4 -0.830966 1 C py + 9 -0.586407 1 C pz 5 0.497112 1 C pz + 7 0.426916 1 C px 19 -0.329688 3 H s + 6 0.317801 1 C s 21 -0.318579 4 H s + 32 0.313496 6 Cl py 34 0.288076 6 Cl s + + + center of mass + -------------- + x = 0.66798654 y = 0.56460094 z = 1.43831964 + + moments of inertia (a.u.) + ------------------ + 1118.301831699286 1.002754359341 -62.597709968499 + 1.002754359341 209.783292770010 -175.713082550795 + -62.597709968499 -175.713082550795 984.176367375158 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.38 1.16 1.48 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.48 + 3 H 1 0.71 0.42 0.28 + 4 H 1 0.64 0.45 0.19 + 5 H 1 0.64 0.43 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.84 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.138725 0.000000 20.955781 + 1 0 1 0 -3.258142 0.000000 19.921673 + 1 0 0 1 -4.913422 0.000000 45.564149 + + 2 2 0 0 -20.153560 0.000000 37.063143 + 2 1 1 0 -5.286877 0.000000 9.579050 + 2 1 0 1 -4.605140 0.000000 61.854990 + 2 0 2 0 -58.384671 0.000000 466.815149 + 2 0 1 1 -18.022318 0.000000 106.212302 + 2 0 0 2 -30.674074 0.000000 154.475161 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.585771 0.975657 -1.123600 0.007134 -0.060014 -0.064331 + 2 F 1.086808 6.078784 3.349286 0.004831 0.010201 0.011114 + 3 H -0.271640 2.764255 0.093145 -0.016675 0.037537 0.004722 + 4 H 0.776682 0.973343 -2.670557 0.021613 0.023888 -0.003399 + 5 H -2.650644 0.688754 -0.754225 -0.029907 0.023851 0.028559 + 6 Cl 0.990279 -2.651040 1.499636 0.013004 -0.035462 0.023336 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.57434875006163 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.19657521 1.99896152 0.03264306 2.000 - 2 0.11227432 5.05942473 1.32408288 1.720 - 3 0.81336314 1.85855919 1.70876997 1.300 - 4 0.77190071 1.74964187 -1.76452944 1.300 - 5 -2.14401715 1.34402467 -0.04661975 1.300 - 6 0.60307271 -3.02690297 0.34436503 2.050 + 1 -0.54007944 0.92783903 -1.04469046 2.000 + 2 1.03492737 7.48523713 3.49671966 1.720 + 3 -0.03164121 2.96803861 0.40304763 1.300 + 4 0.75072112 0.98379861 -2.69170601 1.300 + 5 -2.69359196 0.38324466 -1.91887727 1.300 + 6 1.00190904 -3.07406235 1.48757826 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 19, 165 ) 165 - 2 ( 24, 384 ) 384 - 3 ( 8, 108 ) 108 - 4 ( 10, 152 ) 152 - 5 ( 14, 145 ) 145 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 103 - molecular surface = 89.054 angstrom**2 - molecular volume = 54.824 angstrom**3 - G(cav/disp) = 1.305 kcal/mol + 1 ( 20, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 128.094 angstrom**2 + molecular volume = 77.234 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 ...... end of -cosmo- initialization ...... @@ -151296,288 +103208,275 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.939D+04 #integrals = 1.751D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6870056676 1.05D-02 3.25D-03 324.8 - 2 -595.6870160871 2.25D-04 1.06D-04 324.9 - 3 -595.6870161754 3.43D-05 1.31D-05 325.0 - 4 -595.6870163402 5.80D-06 2.02D-06 325.1 - 5 -595.6870163705 1.19D-06 5.76D-07 325.1 - 6 -595.6870163305 3.83D-07 1.80D-07 325.2 + 1 -595.5113739605 4.25D-02 1.43D-02 331.1 + 2 -595.5115574463 3.40D-03 2.48D-03 331.2 + 3 -595.5115629315 9.62D-04 7.02D-04 331.4 + 4 -595.5115633853 2.83D-04 2.07D-04 331.6 + 5 -595.5115634236 8.30D-05 6.07D-05 331.9 + 6 -595.5115634319 2.44D-05 1.78D-05 332.1 + 7 -595.5115634240 7.15D-06 5.23D-06 332.3 + 8 -595.5115634226 2.10D-06 1.54D-06 332.4 + 9 -595.5115634253 6.29D-07 4.64D-07 332.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6870163305 - (electrostatic) solvation energy = 595.6870163305 (******** kcal/mol) + sol phase energy = -595.5115634253 + (electrostatic) solvation energy = 595.5115634253 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.687016330511 - One-electron energy = -1002.659753664994 - Two-electron energy = 319.126767614187 - Nuclear repulsion energy = 81.259814914198 - COSMO energy = 6.586154806099 + Total SCF energy = -595.511563425344 + One-electron energy = -963.112932608797 + Two-electron energy = 299.806957791274 + Nuclear repulsion energy = 61.838537506995 + COSMO energy = 5.955873885184 - Time for solution = 0.5s + Time for solution = 1.5s Final eigenvalues ----------------- 1 - 1 -103.9776 - 2 -26.0233 - 3 -11.2423 - 4 -10.3667 - 5 -7.8296 - 6 -7.8293 - 7 -7.8293 - 8 -1.4156 - 9 -0.9626 - 10 -0.9207 - 11 -0.6387 - 12 -0.6010 - 13 -0.5054 - 14 -0.4980 - 15 -0.4721 - 16 -0.3674 - 17 -0.3670 - 18 -0.3564 - 19 0.1994 - 20 0.3004 - 21 0.3514 - 22 0.3710 - 23 0.7420 - 24 0.8563 - 25 0.8625 - 26 0.9192 - 27 0.9573 - 28 0.9603 + 1 -104.0482 + 2 -25.7532 + 3 -11.3532 + 4 -10.4356 + 5 -7.8988 + 6 -7.8974 + 7 -7.8974 + 8 -1.1980 + 9 -1.0031 + 10 -0.9325 + 11 -0.5939 + 12 -0.5780 + 13 -0.4148 + 14 -0.4131 + 15 -0.4126 + 16 -0.3072 + 17 -0.3072 + 18 -0.3053 + 19 0.0102 + 20 0.1903 + 21 0.2614 + 22 0.2963 + 23 0.7115 + 24 0.7998 + 25 0.8167 + 26 0.8878 + 27 0.9386 + 28 1.0112 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.415563D+00 - MO Center= 5.6D-02, 2.6D+00, 6.8D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.197997D+00 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.797597 2 F s 10 -0.249829 2 F s - 11 0.237498 2 F s + 15 0.842631 2 F s 10 -0.254355 2 F s + 11 0.224857 2 F s - Vector 9 Occ=2.000000D+00 E=-9.625559D-01 - MO Center= 1.7D-01, -6.5D-01, 1.3D-01, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.003120D+00 + MO Center= 4.6D-01, -1.4D+00, 6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.443997 6 Cl s 34 0.436177 6 Cl s - 26 -0.369064 6 Cl s 6 0.341328 1 C s + 30 0.549142 6 Cl s 34 0.511620 6 Cl s + 26 -0.446558 6 Cl s 6 0.185093 1 C s - Vector 10 Occ=2.000000D+00 E=-9.207330D-01 - MO Center= 6.0D-02, 1.0D-01, 9.6D-02, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.324511D-01 + MO Center= -1.7D-01, 3.6D-01, -6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.489078 1 C s 34 -0.360874 6 Cl s - 30 -0.331789 6 Cl s 26 0.283330 6 Cl s - 2 0.182500 1 C s 1 -0.168665 1 C s - 15 -0.154590 2 F s + 6 0.612336 1 C s 2 0.216646 1 C s + 1 -0.200585 1 C s 34 -0.182782 6 Cl s + 30 -0.170995 6 Cl s 21 0.162843 4 H s - Vector 11 Occ=2.000000D+00 E=-6.387155D-01 - MO Center= -1.6D-02, 1.3D+00, 2.4D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-5.938591D-01 + MO Center= -4.9D-01, 4.1D-01, -7.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.315406 1 C pz 9 0.233663 1 C pz - 19 0.222496 3 H s 17 -0.206863 2 F py - 13 -0.183469 2 F py 3 0.181338 1 C px - 20 0.150990 3 H s + 3 0.382811 1 C px 7 0.319055 1 C px + 21 0.212974 4 H s 23 -0.213285 5 H s + 24 -0.192161 5 H s 22 0.165881 4 H s - Vector 12 Occ=2.000000D+00 E=-6.010410D-01 - MO Center= -1.7D-01, 1.2D+00, -6.9D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-5.779536D-01 + MO Center= -2.1D-01, 8.2D-01, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.315816 1 C px 7 0.266146 1 C px - 21 0.206241 4 H s 23 -0.205556 5 H s - 5 -0.186401 1 C pz 16 0.173390 2 F px - 12 0.158567 2 F px 9 -0.157400 1 C pz + 5 0.314202 1 C pz 9 0.282193 1 C pz + 19 0.227479 3 H s 20 0.223261 3 H s + 4 0.221498 1 C py 8 0.213703 1 C py - Vector 13 Occ=2.000000D+00 E=-5.054086D-01 - MO Center= 4.5D-02, 2.4D+00, 6.1D-01, r^2= 1.1D+00 + Vector 13 Occ=2.000000D+00 E=-4.147915D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.492655 2 F pz 14 0.419389 2 F pz - 16 0.266068 2 F px 12 0.226883 2 F px - 8 -0.159595 1 C py + 33 0.423197 6 Cl pz 37 0.413560 6 Cl pz + 32 -0.296735 6 Cl py 36 -0.296191 6 Cl py + 29 -0.200361 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.979951D-01 - MO Center= 1.1D-02, 2.4D+00, 5.6D-01, r^2= 1.1D+00 + Vector 14 Occ=2.000000D+00 E=-4.130921D-01 + MO Center= 5.2D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.503558 2 F px 12 0.428626 2 F px - 18 -0.284041 2 F pz 14 -0.241660 2 F pz + 31 0.562784 6 Cl px 35 0.540511 6 Cl px + 27 -0.264095 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.720717D-01 - MO Center= 7.5D-02, 1.9D+00, 5.4D-01, r^2= 2.2D+00 + Vector 15 Occ=2.000000D+00 E=-4.126278D-01 + MO Center= 5.1D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.479688 2 F py 13 0.398688 2 F py - 8 -0.175596 1 C py 5 0.155521 1 C pz - 4 -0.150701 1 C py + 32 0.423840 6 Cl py 36 0.410371 6 Cl py + 33 0.370529 6 Cl pz 37 0.352483 6 Cl pz + 28 -0.199836 6 Cl py 29 -0.173031 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.673670D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.072392D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.510757 6 Cl pz 33 0.486024 6 Cl pz - 35 0.272895 6 Cl px 31 0.259508 6 Cl px - 29 -0.232373 6 Cl pz + 16 0.602385 2 F px 12 0.466804 2 F px + 17 -0.212703 2 F py 13 -0.164896 2 F py - Vector 17 Occ=2.000000D+00 E=-3.669515D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.072165D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.511431 6 Cl px 31 0.487094 6 Cl px - 37 -0.268723 6 Cl pz 33 -0.255956 6 Cl pz - 27 -0.232810 6 Cl px + 18 0.535439 2 F pz 14 0.414914 2 F pz + 17 -0.299577 2 F py 13 -0.232225 2 F py + 16 -0.218467 2 F px 12 -0.169322 2 F px - Vector 18 Occ=2.000000D+00 E=-3.564430D-01 - MO Center= 3.0D-01, -1.2D+00, 2.3D-01, r^2= 2.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.052981D-01 + MO Center= 5.4D-01, 3.9D+00, 1.8D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.563728 6 Cl py 32 0.529954 6 Cl py - 28 -0.253283 6 Cl py 17 -0.180368 2 F py + 17 0.536115 2 F py 13 0.413831 2 F py + 18 0.347295 2 F pz 14 0.267967 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.993537D-01 - MO Center= -8.9D-02, 1.4D+00, 1.1D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.018311D-02 + MO Center= -1.2D-01, 5.5D-02, -2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.709356 1 C py 4 0.412892 1 C py - 17 0.361560 2 F py 15 -0.307057 2 F s - 20 0.248313 3 H s 13 0.228687 2 F py - 18 0.201455 2 F pz 7 -0.160908 1 C px - 36 0.152111 6 Cl py + 8 -0.482416 1 C py 6 0.444162 1 C s + 9 0.344125 1 C pz 4 -0.299712 1 C py + 36 -0.274094 6 Cl py 5 0.218209 1 C pz + 32 -0.208770 6 Cl py 37 0.170063 6 Cl pz + 7 0.165313 1 C px 20 -0.156737 3 H s - Vector 20 Occ=0.000000D+00 E= 3.003694D-01 - MO Center= -2.3D-01, 8.1D-01, -2.6D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.903020D-01 + MO Center= -4.3D-01, 1.0D+00, -2.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.157023 1 C s 22 -1.206867 4 H s - 24 -1.212613 5 H s 20 -0.766038 3 H s - 8 -0.353994 1 C py 9 -0.242458 1 C pz - 1 -0.161534 1 C s + 6 1.172428 1 C s 20 -1.049303 3 H s + 24 -0.743568 5 H s 8 0.502570 1 C py + 7 -0.282061 1 C px 22 -0.217549 4 H s + 4 0.195226 1 C py - Vector 21 Occ=0.000000D+00 E= 3.513591D-01 - MO Center= -3.4D-01, 8.3D-01, -4.5D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 2.613501D-01 + MO Center= -8.8D-01, 5.9D-01, -6.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.470880 4 H s 24 -1.464456 5 H s - 7 -1.173785 1 C px 9 0.695469 1 C pz - 3 -0.270435 1 C px 5 0.160333 1 C pz - 8 -0.158306 1 C py + 24 1.321532 5 H s 20 -0.845877 3 H s + 7 0.744728 1 C px 9 0.600552 1 C pz + 8 0.547354 1 C py 6 -0.396052 1 C s + 3 0.236371 1 C px 5 0.187489 1 C pz + 4 0.179319 1 C py - Vector 22 Occ=0.000000D+00 E= 3.709774D-01 - MO Center= 3.2D-01, 9.5D-01, 7.2D-01, r^2= 2.5D+00 + Vector 22 Occ=0.000000D+00 E= 2.962876D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.084143 3 H s 9 -1.328979 1 C pz - 7 -0.761648 1 C px 24 -0.706435 5 H s - 22 -0.698237 4 H s 6 -0.541298 1 C s - 5 -0.237309 1 C pz 8 -0.189935 1 C py + 22 1.895489 4 H s 6 -1.078832 1 C s + 9 0.829489 1 C pz 7 -0.764574 1 C px + 5 0.206362 1 C pz 3 -0.198613 1 C px + 24 -0.174331 5 H s - Vector 23 Occ=0.000000D+00 E= 7.419681D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.114723D-01 + MO Center= 5.8D-01, -1.7D+00, 8.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.747235 6 Cl s 34 -1.599728 6 Cl s - 26 -0.419297 6 Cl s 6 -0.274586 1 C s - 32 -0.261741 6 Cl py 36 0.253160 6 Cl py - 4 -0.205217 1 C py + 30 1.765458 6 Cl s 34 -1.641585 6 Cl s + 26 -0.416664 6 Cl s 32 -0.210683 6 Cl py + 36 0.193646 6 Cl py 4 -0.180182 1 C py - Vector 24 Occ=0.000000D+00 E= 8.563006D-01 - MO Center= 2.4D-01, -1.1D+00, 1.8D-01, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 7.998201D-01 + MO Center= 2.9D-01, -1.0D+00, 4.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.874672 6 Cl px 35 -0.794420 6 Cl px - 33 -0.675342 6 Cl pz 37 0.613746 6 Cl pz - 7 -0.486184 1 C px 9 0.396440 1 C pz - 21 0.278659 4 H s 27 -0.255191 6 Cl px - 23 -0.234654 5 H s 3 0.215077 1 C px + 31 0.807968 6 Cl px 35 -0.733549 6 Cl px + 33 -0.660078 6 Cl pz 37 0.602149 6 Cl pz + 7 -0.431626 1 C px 9 0.394586 1 C pz + 3 0.321580 1 C px 21 0.310755 4 H s + 5 -0.269771 1 C pz 27 -0.235273 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.625189D-01 - MO Center= 2.2D-01, -1.1D+00, 8.9D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.166915D-01 + MO Center= 4.6D-01, -1.4D+00, 6.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.896650 6 Cl pz 37 -0.821344 6 Cl pz - 31 0.673900 6 Cl px 35 -0.617579 6 Cl px - 9 -0.613177 1 C pz 7 -0.441863 1 C px - 20 0.297511 3 H s 19 0.260416 3 H s - 29 -0.261086 6 Cl pz 5 0.207680 1 C pz + 33 0.722198 6 Cl pz 37 -0.673557 6 Cl pz + 32 0.668216 6 Cl py 31 0.640885 6 Cl px + 36 -0.619597 6 Cl py 35 -0.597706 6 Cl px + 9 -0.210116 1 C pz 29 -0.209041 6 Cl pz + 28 -0.193515 6 Cl py 27 -0.185494 6 Cl px - Vector 26 Occ=0.000000D+00 E= 9.192027D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.878265D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.134531 6 Cl py 36 -1.057688 6 Cl py - 28 -0.327909 6 Cl py 4 -0.278149 1 C py - 6 -0.218491 1 C s 19 0.208627 3 H s - 21 0.191682 4 H s 23 0.189921 5 H s - 30 0.186717 6 Cl s 31 -0.186252 6 Cl px + 32 0.967602 6 Cl py 36 -0.951984 6 Cl py + 33 -0.525302 6 Cl pz 37 0.513194 6 Cl pz + 31 -0.397430 6 Cl px 35 0.392082 6 Cl px + 34 -0.281804 6 Cl s 28 -0.276949 6 Cl py + 30 0.278021 6 Cl s 4 -0.202868 1 C py - Vector 27 Occ=0.000000D+00 E= 9.572674D-01 - MO Center= -5.6D-02, 6.3D-01, -1.5D-01, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.385642D-01 + MO Center= -1.5D-01, -1.1D-01, -4.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.047795 1 C px 9 1.015428 1 C pz - 3 -0.566297 1 C px 5 -0.499285 1 C pz - 23 0.398431 5 H s 19 -0.394530 3 H s - 35 -0.389261 6 Cl px 31 0.376011 6 Cl px - 37 -0.353514 6 Cl pz 33 0.338893 6 Cl pz + 9 -0.873780 1 C pz 7 0.866344 1 C px + 5 0.552176 1 C pz 35 -0.535554 6 Cl px + 3 -0.523732 1 C px 31 0.491500 6 Cl px + 21 -0.466984 4 H s 37 0.462348 6 Cl pz + 33 -0.445040 6 Cl pz 6 0.252133 1 C s - Vector 28 Occ=0.000000D+00 E= 9.603016D-01 - MO Center= -5.1D-02, 5.8D-01, 1.7D-01, r^2= 3.3D+00 + Vector 28 Occ=0.000000D+00 E= 1.011167D+00 + MO Center= -3.4D-01, 7.0D-01, -6.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.001632 1 C pz 7 -0.816502 1 C px - 5 -0.537942 1 C pz 21 0.498660 4 H s - 3 0.463045 1 C px 37 -0.429815 6 Cl pz - 33 0.410848 6 Cl pz 35 0.409941 6 Cl px - 31 -0.389031 6 Cl px 23 -0.326986 5 H s + 9 0.727632 1 C pz 7 0.655905 1 C px + 4 0.631320 1 C py 8 -0.628206 1 C py + 3 -0.547542 1 C px 34 -0.512922 6 Cl s + 5 -0.503588 1 C pz 23 0.397956 5 H s + 30 0.384542 6 Cl s 36 -0.319049 6 Cl py center of mass -------------- - x = 0.29423902 y = 0.27905452 z = 0.54334900 + x = 0.67004159 y = 0.72783952 z = 1.47373773 moments of inertia (a.u.) ------------------ - 880.853576335053 63.441336679122 0.891552811142 - 63.441336679122 36.530682082054 -81.170499867681 - 0.891552811142 -81.170499867681 871.019430158903 + 1562.800717126087 0.576737056775 -62.674939343389 + 0.576737056775 219.967376558984 -249.511985360482 + -62.674939343389 -249.511985360482 1414.551054028952 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.45 1.10 1.38 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.11 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.28 - 5 H 1 0.75 0.47 0.28 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 + 1 C 6 6.34 1.99 0.39 1.27 1.21 1.48 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.50 + 3 H 1 0.67 0.32 0.34 + 4 H 1 0.67 0.45 0.21 + 5 H 1 0.66 0.37 0.30 + 6 Cl 17 17.68 2.00 1.96 5.91 1.08 2.91 0.95 2.87 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -151586,19 +103485,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.733816 0.000000 9.524500 - 1 0 1 0 1.204805 0.000000 11.023467 - 1 0 0 1 -1.018977 0.000000 17.864431 + 1 1 0 0 -2.119445 0.000000 21.131811 + 1 0 1 0 -4.392947 0.000000 25.010190 + 1 0 0 1 -5.387394 0.000000 46.283629 - 2 2 0 0 -20.162124 0.000000 12.382344 - 2 1 1 0 1.576924 0.000000 -28.297189 - 2 1 0 1 -0.199722 0.000000 4.957718 - 2 0 2 0 -41.483914 0.000000 418.433389 - 2 0 1 1 -2.260854 0.000000 42.989178 - 2 0 0 2 -20.675709 0.000000 23.836769 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.537246 0.000000 36.274777 + 2 1 1 0 -5.734713 0.000000 13.966967 + 2 1 0 1 -3.491436 0.000000 64.427260 + 2 0 2 0 -79.335355 0.000000 679.995884 + 2 0 1 1 -23.520946 0.000000 149.821478 + 2 0 0 2 -31.456149 0.000000 165.300637 NWChem Gradients Module ----------------------- @@ -151615,491 +103511,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.196575 1.998962 0.032643 -0.004313 -0.052022 -0.020223 - 2 F 0.112274 5.059425 1.324083 0.023573 0.030006 0.048252 - 3 H 0.813363 1.858559 1.708770 -0.010303 0.042570 -0.007624 - 4 H 0.771901 1.749642 -1.764529 0.000922 -0.017593 -0.013685 - 5 H -2.144017 1.344025 -0.046620 -0.008834 -0.018489 -0.008511 - 6 Cl 0.603073 -3.026903 0.344365 -0.001046 0.015529 0.001792 + 1 C -0.540079 0.927839 -1.044690 0.028791 -0.061371 0.012763 + 2 F 1.034927 7.485237 3.496720 0.001150 0.005757 0.004112 + 3 H -0.031641 2.968039 0.403048 0.024086 0.083867 0.036271 + 4 H 0.750721 0.983799 -2.691706 0.001035 0.017693 -0.025659 + 5 H -2.693592 0.383245 -1.918877 -0.069314 -0.009287 -0.050961 + 6 Cl 1.001909 -3.074062 1.487578 0.014252 -0.036659 0.023474 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.68701633051080 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.16965134 1.68467899 0.00223404 2.000 - 2 0.33757347 5.16477521 1.73490277 1.720 - 3 0.78469332 2.03970679 1.70077144 1.300 - 4 0.78235776 1.72439357 -1.79076316 1.300 - 5 -2.16614820 1.31868724 -0.05366672 1.300 - 6 0.58281979 -2.88723601 0.33191248 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 157 ) 157 - 2 ( 24, 414 ) 414 - 3 ( 8, 89 ) 89 - 4 ( 12, 159 ) 159 - 5 ( 14, 145 ) 145 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.193 angstrom**2 - molecular volume = 54.837 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 332.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 332.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.901D+04 #integrals = 1.764D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6450434700 1.09D-02 3.88D-03 325.8 - 2 -595.6450605664 6.92D-04 5.49D-04 325.9 - 3 -595.6450609837 1.15D-04 9.14D-05 326.0 - 4 -595.6450612183 1.90D-05 1.39D-05 326.1 - 5 -595.6450610354 3.60D-06 2.00D-06 326.1 - 6 -595.6450610514 1.45D-06 6.09D-07 326.2 - 7 -595.6450609687 8.89D-07 5.75D-07 326.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6450609687 - (electrostatic) solvation energy = 595.6450609687 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.645060968699 - One-electron energy = -1001.848244573701 - Two-electron energy = 318.916489693096 - Nuclear repulsion energy = 80.782231798093 - COSMO energy = 6.504462113813 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0017 - 2 -25.9151 - 3 -11.2538 - 4 -10.3910 - 5 -7.8541 - 6 -7.8531 - 7 -7.8531 - 8 -1.3244 - 9 -0.9897 - 10 -0.9248 - 11 -0.6353 - 12 -0.6144 - 13 -0.4320 - 14 -0.4266 - 15 -0.4194 - 16 -0.3843 - 17 -0.3840 - 18 -0.3509 - 19 0.1391 - 20 0.2955 - 21 0.3471 - 22 0.3858 - 23 0.7402 - 24 0.8360 - 25 0.8374 - 26 0.9240 - 27 0.9531 - 28 0.9613 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.324359D+00 - MO Center= 1.8D-01, 2.7D+00, 9.0D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.812899 2 F s 10 -0.251374 2 F s - 11 0.233583 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.897403D-01 - MO Center= 1.7D-01, -7.1D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.460003 6 Cl s 34 0.431786 6 Cl s - 26 -0.377612 6 Cl s 6 0.335293 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.247748D-01 - MO Center= 3.4D-02, 1.1D-01, 5.0D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.507854 1 C s 34 -0.356956 6 Cl s - 30 -0.319633 6 Cl s 26 0.273696 6 Cl s - 2 0.195677 1 C s 1 -0.175961 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.352863D-01 - MO Center= 2.0D-02, 1.1D+00, 2.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344734 1 C pz 9 0.260700 1 C pz - 19 0.247170 3 H s 3 0.197306 1 C px - 7 0.150426 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.143598D-01 - MO Center= -2.0D-01, 8.6D-01, -2.0D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.346938 1 C px 7 0.258426 1 C px - 21 0.230101 4 H s 23 -0.229212 5 H s - 5 -0.205501 1 C pz 22 0.165654 4 H s - 24 -0.165435 5 H s 9 -0.153333 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.320069D-01 - MO Center= 1.9D-01, 9.2D-01, 5.1D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.326709 6 Cl py 18 0.322632 2 F pz - 36 0.294100 6 Cl py 14 0.266991 2 F pz - 8 -0.230333 1 C py 17 0.214853 2 F py - 13 0.177568 2 F py 16 0.161528 2 F px - 28 -0.155037 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.266391D-01 - MO Center= 1.7D-01, 2.7D+00, 9.0D-01, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.534999 2 F px 12 0.439854 2 F px - 18 -0.320908 2 F pz 14 -0.263786 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.193563D-01 - MO Center= 1.8D-01, 2.2D+00, 8.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.366276 2 F py 18 -0.360452 2 F pz - 13 0.302899 2 F py 14 -0.297348 2 F pz - 16 -0.272016 2 F px 12 -0.224534 2 F px - 6 0.168423 1 C s 20 -0.164278 3 H s - 36 0.156975 6 Cl py 32 0.150214 6 Cl py - - Vector 16 Occ=2.000000D+00 E=-3.842689D-01 - MO Center= 3.1D-01, -1.4D+00, 1.9D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.529086 6 Cl pz 33 0.519234 6 Cl pz - 29 -0.246550 6 Cl pz 35 0.207026 6 Cl px - 31 0.202555 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.839691D-01 - MO Center= 3.0D-01, -1.5D+00, 1.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.530078 6 Cl px 31 0.520975 6 Cl px - 27 -0.247278 6 Cl px 37 -0.205874 6 Cl pz - 33 -0.202493 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.509336D-01 - MO Center= 2.5D-01, 4.7D-01, 5.2D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.445795 6 Cl py 32 0.399410 6 Cl py - 17 -0.396903 2 F py 13 -0.316645 2 F py - 28 -0.191331 6 Cl py 18 -0.175533 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.391192D-01 - MO Center= -4.3D-02, 8.9D-01, 8.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.720993 1 C py 4 0.441564 1 C py - 36 0.295656 6 Cl py 17 0.229587 2 F py - 32 0.188826 6 Cl py 18 0.166009 2 F pz - 15 -0.157828 2 F s 13 0.153199 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.954973D-01 - MO Center= -3.0D-01, 8.1D-01, -3.6D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.128396 1 C s 24 -1.271921 5 H s - 22 -1.262507 4 H s 20 -0.558156 3 H s - 9 -0.362381 1 C pz 7 -0.206807 1 C px - 1 -0.159508 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.470682D-01 - MO Center= -3.5D-01, 8.0D-01, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.531091 4 H s 24 -1.513155 5 H s - 7 -1.217015 1 C px 9 0.732070 1 C pz - 3 -0.262280 1 C px 8 -0.165449 1 C py - 5 0.157417 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.857896D-01 - MO Center= 3.7D-01, 1.0D+00, 8.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.187360 3 H s 9 -1.303647 1 C pz - 7 -0.748365 1 C px 6 -0.668154 1 C s - 24 -0.631860 5 H s 22 -0.606782 4 H s - 8 -0.244356 1 C py 5 -0.217469 1 C pz - 15 -0.151709 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.401815D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.740424 6 Cl s 34 -1.612309 6 Cl s - 26 -0.412819 6 Cl s 32 -0.348288 6 Cl py - 36 0.309968 6 Cl py 6 -0.207911 1 C s - 4 -0.155759 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.359939D-01 - MO Center= 1.6D-01, -9.7D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.081143 6 Cl pz 37 -0.965957 6 Cl pz - 9 -0.715364 1 C pz 5 0.314799 1 C pz - 29 -0.316049 6 Cl pz 21 -0.275010 4 H s - 19 0.241477 3 H s 22 -0.176276 4 H s - 20 0.168477 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.374344D-01 - MO Center= 2.7D-01, -9.5D-01, 1.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.065779 6 Cl px 35 -0.953722 6 Cl px - 7 -0.675272 1 C px 27 -0.311434 6 Cl px - 3 0.309004 1 C px 23 -0.301810 5 H s - 32 0.192022 6 Cl py 24 -0.186108 5 H s - 36 -0.173487 6 Cl py 19 0.163328 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.240039D-01 - MO Center= 1.7D-01, -9.0D-01, 7.4D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.193148 6 Cl py 32 1.119243 6 Cl py - 34 -0.527664 6 Cl s 30 0.472842 6 Cl s - 8 -0.368764 1 C py 28 -0.316238 6 Cl py - 21 0.313950 4 H s 23 0.303571 5 H s - 9 0.271723 1 C pz 7 0.186321 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.530565D-01 - MO Center= 1.1D-01, 3.5D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.239190 1 C px 3 -0.647739 1 C px - 35 -0.624577 6 Cl px 31 0.563159 6 Cl px - 9 -0.517115 1 C pz 23 0.444512 5 H s - 21 -0.383190 4 H s 5 0.272243 1 C pz - 37 0.272769 6 Cl pz 33 -0.246411 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.613398D-01 - MO Center= -9.6D-02, 2.3D-01, -6.2D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.314283 1 C pz 5 -0.667071 1 C pz - 37 -0.615379 6 Cl pz 7 0.569442 1 C px - 33 0.553840 6 Cl pz 19 -0.426699 3 H s - 3 -0.314443 1 C px 35 -0.278508 6 Cl px - 21 0.261366 4 H s 31 0.257387 6 Cl px - - - center of mass - -------------- - x = 0.35010927 y = 0.32609964 z = 0.64427502 - - moments of inertia (a.u.) - ------------------ - 872.497090000470 36.932391041925 -2.374754686087 - 36.932391041925 50.446436207324 -122.585063182668 - -2.374754686087 -122.585063182668 845.847146404602 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.37 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.68 1.98 0.43 2.45 1.57 3.25 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.84 2.00 1.96 5.91 1.06 2.94 0.97 3.01 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.851501 0.000000 11.329093 - 1 0 1 0 -0.137840 0.000000 12.590826 - 1 0 0 1 -1.522024 0.000000 21.126383 - - 2 2 0 0 -19.832978 0.000000 12.892859 - 2 1 1 0 0.315433 0.000000 -14.536815 - 2 1 0 1 -0.549699 0.000000 8.607025 - 2 0 2 0 -44.883503 0.000000 407.690100 - 2 0 1 1 -5.306486 0.000000 64.685088 - 2 0 0 2 -21.584993 0.000000 35.064175 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.169651 1.684679 0.002234 -0.004373 -0.011822 -0.010922 - 2 F 0.337573 5.164775 1.734903 0.011884 0.008601 0.022858 - 3 H 0.784693 2.039707 1.700771 -0.005056 0.017659 -0.004698 - 4 H 0.782358 1.724394 -1.790763 0.000106 -0.009168 -0.006200 - 5 H -2.166148 1.318687 -0.053667 -0.003330 -0.010212 -0.004079 - 6 Cl 0.582820 -2.887236 0.331912 0.000770 0.004942 0.003041 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 5 - neb: final energy -595.64506096869923 + neb: final energy -595.51156342534375 neb: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61306172 0.90471220 -1.19881957 2.000 + 2 1.58606363 8.61341185 4.13466090 1.720 + 3 0.21380099 3.37485879 0.60224291 1.300 + 4 0.75904083 0.98787126 -2.70886248 1.300 + 5 -3.05050782 -0.04460453 -2.32497076 1.300 + 6 1.52950514 -4.04389203 1.75137674 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.351 angstrom**2 + molecular volume = 85.639 angstrom**3 + G(cav/disp) = 1.572 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -152108,31 +103581,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13841195 1.41861477 -0.00816468 2.000 - 2 0.61228438 5.17456688 2.20410772 1.720 - 3 0.74175669 2.21086466 1.66741770 1.300 - 4 0.77881798 1.70741998 -1.79772476 1.300 - 5 -2.16688096 1.30674147 -0.06045252 1.300 - 6 0.56221783 -2.70460356 0.31968162 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 161 ) 161 - 2 ( 26, 439 ) 439 - 3 ( 5, 58 ) 58 - 4 ( 11, 165 ) 165 - 5 ( 16, 154 ) 154 - 6 ( 28, 473 ) 473 - number of -cosmo- surface points = 106 - molecular surface = 89.686 angstrom**2 - molecular volume = 55.142 angstrom**3 - G(cav/disp) = 1.308 kcal/mol ...... end of -cosmo- initialization ...... @@ -152168,7 +103616,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 333.1s + Forming initial guess at 332.8s Loading old vectors from job with title : @@ -152176,7 +103624,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 333.1s + Starting SCF solution at 332.8s @@ -152190,288 +103638,275 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.912D+04 #integrals = 1.774D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6403362827 2.60D-02 7.78D-03 326.9 - 2 -595.6404285228 2.04D-03 1.35D-03 326.9 - 3 -595.6404311636 4.18D-04 2.95D-04 327.0 - 4 -595.6404312736 8.55D-05 6.11D-05 327.1 - 5 -595.6404312064 1.60D-05 1.11D-05 327.2 - 6 -595.6404312046 1.21D-06 9.17D-07 327.3 - 7 -595.6404312852 7.28D-07 3.26D-07 327.3 + 1 -595.3680511202 3.86D-02 1.74D-02 332.8 + 2 -595.3681972627 1.69D-03 7.36D-04 333.0 + 3 -595.3681982184 1.69D-04 8.65D-05 333.2 + 4 -595.3681982273 3.42D-05 1.91D-05 333.5 + 5 -595.3681982144 8.56D-06 5.76D-06 333.7 + 6 -595.3681982098 2.43D-06 1.76D-06 333.9 + 7 -595.3681982201 7.54D-07 5.30D-07 334.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6404312852 - (electrostatic) solvation energy = 595.6404312852 (******** kcal/mol) + sol phase energy = -595.3681982201 + (electrostatic) solvation energy = 595.3681982201 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.640431285210 - One-electron energy = -1003.743776845368 - Two-electron energy = 319.864135107869 - Nuclear repulsion energy = 81.786809813712 - COSMO energy = 6.452400638576 + Total SCF energy = -595.368198220147 + One-electron energy = -943.655993749963 + Two-electron energy = 290.547550728542 + Nuclear repulsion energy = 51.793757719101 + COSMO energy = 5.946487082172 - Time for solution = 0.6s + Time for solution = 1.2s Final eigenvalues ----------------- 1 - 1 -104.0393 - 2 -25.8487 - 3 -11.2349 - 4 -10.4293 - 5 -7.8927 - 6 -7.8908 - 7 -7.8907 - 8 -1.2738 - 9 -1.0267 - 10 -0.9150 - 11 -0.6079 - 12 -0.6059 - 13 -0.4428 - 14 -0.4114 - 15 -0.4096 - 16 -0.3780 - 17 -0.3726 - 18 -0.3374 - 19 0.1376 - 20 0.3012 - 21 0.3478 - 22 0.4292 - 23 0.7354 - 24 0.8176 - 25 0.8210 - 26 0.9007 - 27 0.9591 - 28 0.9755 + 1 -103.9942 + 2 -25.7457 + 3 -11.3956 + 4 -10.3829 + 5 -7.8459 + 6 -7.8456 + 7 -7.8455 + 8 -1.1933 + 9 -0.9575 + 10 -0.9309 + 11 -0.5815 + 12 -0.5264 + 13 -0.3779 + 14 -0.3766 + 15 -0.3746 + 16 -0.3023 + 17 -0.3023 + 18 -0.3019 + 19 -0.0280 + 20 0.0684 + 21 0.1703 + 22 0.2957 + 23 0.7111 + 24 0.8261 + 25 0.8324 + 26 0.8552 + 27 0.9015 + 28 0.9922 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.273827D+00 - MO Center= 3.2D-01, 2.7D+00, 1.2D+00, r^2= 4.0D-01 + Vector 8 Occ=2.000000D+00 E=-1.193321D+00 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.818981 2 F s 10 -0.251776 2 F s - 11 0.230287 2 F s + 15 0.843313 2 F s 10 -0.254356 2 F s + 11 0.224327 2 F s - Vector 9 Occ=2.000000D+00 E=-1.026728D+00 - MO Center= 2.0D-01, -9.0D-01, 1.2D-01, r^2= 1.6D+00 + Vector 9 Occ=2.000000D+00 E=-9.575014D-01 + MO Center= 7.6D-01, -2.0D+00, 8.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.502649 6 Cl s 34 0.447574 6 Cl s - 26 -0.407087 6 Cl s 6 0.290206 1 C s + 30 0.545457 6 Cl s 34 0.543978 6 Cl s + 26 -0.453974 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.150423D-01 - MO Center= -1.7D-02, 3.1D-01, -1.7D-04, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.308654D-01 + MO Center= -9.6D-02, 3.7D-01, -8.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.563847 1 C s 34 -0.315083 6 Cl s - 30 -0.270717 6 Cl s 26 0.230863 6 Cl s - 2 0.199949 1 C s 1 -0.187864 1 C s + 6 0.611476 1 C s 2 0.230166 1 C s + 1 -0.203505 1 C s 21 0.200957 4 H s - Vector 11 Occ=2.000000D+00 E=-6.078556D-01 - MO Center= 6.6D-02, 9.8D-01, 2.5D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-5.815071D-01 + MO Center= -5.7D-01, 4.0D-01, -7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.344863 1 C pz 9 0.283676 1 C pz - 19 0.238912 3 H s 3 0.172138 1 C px + 3 0.351858 1 C px 7 0.301326 1 C px + 6 -0.258378 1 C s 21 0.220817 4 H s + 5 -0.203636 1 C pz 24 -0.191324 5 H s + 22 0.166977 4 H s 23 -0.160156 5 H s - Vector 12 Occ=2.000000D+00 E=-6.059456D-01 - MO Center= -2.1D-01, 7.3D-01, -2.0D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-5.264112D-01 + MO Center= -3.1D-01, 8.1D-01, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.348859 1 C px 7 0.264950 1 C px - 23 -0.232448 5 H s 21 0.221824 4 H s - 5 -0.185608 1 C pz 24 -0.173749 5 H s - 22 0.165846 4 H s + 9 0.294063 1 C pz 5 0.275132 1 C pz + 20 0.248604 3 H s 8 0.244764 1 C py + 4 0.210760 1 C py 19 0.184502 3 H s + 7 0.154214 1 C px - Vector 13 Occ=2.000000D+00 E=-4.428046D-01 - MO Center= 2.3D-01, -5.6D-01, 2.4D-01, r^2= 3.4D+00 + Vector 13 Occ=2.000000D+00 E=-3.779174D-01 + MO Center= 8.1D-01, -2.1D+00, 9.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.466841 6 Cl py 36 0.420739 6 Cl py - 28 -0.221955 6 Cl py 8 -0.201533 1 C py - 4 -0.153886 1 C py + 35 0.506967 6 Cl px 31 0.492108 6 Cl px + 27 -0.234258 6 Cl px 36 0.197472 6 Cl py + 32 0.189722 6 Cl py 37 -0.190348 6 Cl pz + 33 -0.183565 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.114166D-01 - MO Center= 3.0D-01, -1.3D+00, 2.0D-01, r^2= 1.8D+00 + Vector 14 Occ=2.000000D+00 E=-3.766302D-01 + MO Center= 8.0D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.501393 6 Cl pz 37 0.484233 6 Cl pz - 31 0.268474 6 Cl px 35 0.259252 6 Cl px - 29 -0.235428 6 Cl pz + 37 0.541310 6 Cl pz 33 0.523985 6 Cl pz + 29 -0.249652 6 Cl pz 35 0.179171 6 Cl px + 31 0.171914 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.096386D-01 - MO Center= 2.9D-01, -1.4D+00, 1.6D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.745856D-01 + MO Center= 7.8D-01, -2.1D+00, 8.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.504120 6 Cl px 35 0.487477 6 Cl px - 33 -0.271097 6 Cl pz 37 -0.262192 6 Cl pz - 27 -0.236580 6 Cl px + 36 0.530157 6 Cl py 32 0.508858 6 Cl py + 28 -0.243016 6 Cl py 35 -0.204134 6 Cl px + 31 -0.195441 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.779874D-01 - MO Center= 3.2D-01, 2.7D+00, 1.2D+00, r^2= 5.0D-01 + Vector 16 Occ=2.000000D+00 E=-3.022609D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.549648 2 F px 12 0.440932 2 F px - 18 -0.316115 2 F pz 14 -0.253689 2 F pz + 16 0.513160 2 F px 12 0.396419 2 F px + 17 -0.305083 2 F py 18 0.262463 2 F pz + 13 -0.235682 2 F py 14 0.202752 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.726467D-01 - MO Center= 3.2D-01, 2.6D+00, 1.1D+00, r^2= 9.7D-01 + Vector 17 Occ=2.000000D+00 E=-3.022590D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.489540 2 F pz 14 0.390919 2 F pz - 16 0.311959 2 F px 12 0.250455 2 F px - 17 -0.214215 2 F py 20 0.213116 3 H s - 13 -0.180628 2 F py 6 -0.156745 1 C s + 18 0.482724 2 F pz 16 -0.378506 2 F px + 14 0.372906 2 F pz 12 -0.292400 2 F px + 17 -0.221373 2 F py 13 -0.171016 2 F py - Vector 18 Occ=2.000000D+00 E=-3.373519D-01 - MO Center= 3.0D-01, 1.9D+00, 9.4D-01, r^2= 3.0D+00 + Vector 18 Occ=2.000000D+00 E=-3.018909D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.519904 2 F py 13 0.416520 2 F py - 36 -0.249810 6 Cl py 6 0.240091 1 C s - 18 0.213448 2 F pz 32 -0.210597 6 Cl py - 9 0.184968 1 C pz 14 0.168770 2 F pz + 17 0.531991 2 F py 13 0.410698 2 F py + 18 0.351139 2 F pz 14 0.271072 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.375661D-01 - MO Center= 9.7D-03, 3.4D-01, 5.1D-02, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E=-2.796896D-02 + MO Center= -2.8D-01, 4.3D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.786927 1 C py 36 0.494202 6 Cl py - 4 0.414136 1 C py 6 -0.360120 1 C s - 32 0.260753 6 Cl py 34 0.212150 6 Cl s - 30 0.151080 6 Cl s + 6 0.419325 1 C s 8 -0.399602 1 C py + 9 0.338063 1 C pz 20 -0.323633 3 H s + 4 -0.261131 1 C py 24 -0.247290 5 H s + 5 0.232346 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.011741D-01 - MO Center= -3.5D-01, 8.0D-01, -4.3D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 6.835998D-02 + MO Center= -3.7D-01, 1.0D+00, -3.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.060108 1 C s 24 -1.333529 5 H s - 22 -1.314479 4 H s 9 -0.502793 1 C pz - 20 -0.366597 3 H s 7 -0.327060 1 C px - 1 -0.150720 1 C s + 20 0.713454 3 H s 6 -0.580855 1 C s + 8 -0.469097 1 C py 24 0.456143 5 H s + 4 -0.260047 1 C py 7 0.256688 1 C px + 19 0.186364 3 H s - Vector 21 Occ=0.000000D+00 E= 3.477987D-01 - MO Center= -3.5D-01, 7.9D-01, -4.9D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.703282D-01 + MO Center= -9.4D-01, 4.3D-01, -7.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.535049 4 H s 24 -1.513701 5 H s - 7 -1.235218 1 C px 9 0.738494 1 C pz - 3 -0.254270 1 C px 8 -0.169780 1 C py - 5 0.152160 1 C pz + 24 1.001560 5 H s 20 -0.569414 3 H s + 7 0.552587 1 C px 9 0.449380 1 C pz + 8 0.415546 1 C py 6 -0.318453 1 C s + 3 0.254143 1 C px 4 0.197884 1 C py + 5 0.197788 1 C pz 23 0.160108 5 H s - Vector 22 Occ=0.000000D+00 E= 4.291775D-01 - MO Center= 4.0D-01, 1.1D+00, 8.8D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.957024D-01 + MO Center= 4.1D-01, 5.2D-01, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.206613 3 H s 9 -1.200744 1 C pz - 6 -0.863795 1 C s 7 -0.653392 1 C px - 24 -0.451283 5 H s 22 -0.442876 4 H s - 8 -0.426357 1 C py 15 -0.314892 2 F s - 17 0.285633 2 F py 5 -0.204222 1 C pz + 22 1.981299 4 H s 6 -1.266205 1 C s + 9 0.786227 1 C pz 7 -0.765838 1 C px + 3 -0.203443 1 C px 5 0.190579 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.354354D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.110868D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.715278 6 Cl s 34 -1.635979 6 Cl s - 32 -0.446702 6 Cl py 26 -0.397378 6 Cl s - 36 0.348668 6 Cl py 6 -0.159008 1 C s + 30 1.725928 6 Cl s 34 -1.583854 6 Cl s + 26 -0.414081 6 Cl s 4 -0.284700 1 C py + 5 0.183690 1 C pz 8 0.153251 1 C py - Vector 24 Occ=0.000000D+00 E= 8.175991D-01 - MO Center= 2.3D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 + Vector 24 Occ=0.000000D+00 E= 8.261471D-01 + MO Center= 5.7D-01, -1.7D+00, 6.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.023319 6 Cl pz 37 -0.916883 6 Cl pz - 9 -0.440531 1 C pz 31 0.421189 6 Cl px - 35 -0.375105 6 Cl px 29 -0.297997 6 Cl pz - 19 0.266344 3 H s 5 0.253477 1 C pz - 36 -0.176028 6 Cl py 7 -0.175081 1 C px + 32 0.747825 6 Cl py 33 -0.680433 6 Cl pz + 36 -0.660584 6 Cl py 37 0.607282 6 Cl pz + 30 -0.458652 6 Cl s 34 0.443222 6 Cl s + 4 -0.392830 1 C py 7 -0.368836 1 C px + 3 0.296661 1 C px 8 0.265155 1 C py - Vector 25 Occ=0.000000D+00 E= 8.210376D-01 - MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 + Vector 25 Occ=0.000000D+00 E= 8.323833D-01 + MO Center= 3.6D-01, -1.1D+00, 3.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.017914 6 Cl px 35 -0.914921 6 Cl px - 7 -0.448570 1 C px 33 -0.442505 6 Cl pz - 37 0.398457 6 Cl pz 27 -0.296167 6 Cl px - 23 -0.245711 5 H s 3 0.240654 1 C px - 21 0.222070 4 H s 9 0.199912 1 C pz + 31 0.775964 6 Cl px 35 -0.704983 6 Cl px + 9 0.649984 1 C pz 7 -0.488672 1 C px + 5 -0.476117 1 C pz 33 -0.419701 6 Cl pz + 37 0.390114 6 Cl pz 32 -0.346034 6 Cl py + 21 0.334992 4 H s 36 0.305556 6 Cl py - Vector 26 Occ=0.000000D+00 E= 9.007150D-01 - MO Center= 1.4D-01, -6.9D-01, 6.3D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 8.551546D-01 + MO Center= 7.7D-01, -2.0D+00, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.346403 6 Cl py 32 -1.046765 6 Cl py - 34 0.943196 6 Cl s 8 0.758196 1 C py - 30 -0.721932 6 Cl s 28 0.289787 6 Cl py - 21 -0.279641 4 H s 23 -0.271198 5 H s - 4 -0.250789 1 C py 9 -0.249774 1 C pz + 31 0.733909 6 Cl px 32 0.707860 6 Cl py + 35 -0.683408 6 Cl px 33 0.668886 6 Cl pz + 36 -0.658188 6 Cl py 37 -0.622744 6 Cl pz + 27 -0.212790 6 Cl px 28 -0.205295 6 Cl py + 29 -0.193934 6 Cl pz 9 -0.168278 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.590755D-01 - MO Center= 9.4D-02, 3.4D-01, 1.7D-01, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.014802D-01 + MO Center= 1.0D-01, -6.4D-01, 9.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.268527 1 C px 3 -0.650078 1 C px - 9 -0.644952 1 C pz 35 -0.597193 6 Cl px - 31 0.471173 6 Cl px 23 0.459294 5 H s - 21 -0.421638 4 H s 5 0.328383 1 C pz - 37 0.308637 6 Cl pz 33 -0.244559 6 Cl pz + 9 0.817847 1 C pz 7 -0.720799 1 C px + 31 -0.571399 6 Cl px 33 0.570706 6 Cl pz + 35 0.551893 6 Cl px 37 -0.546919 6 Cl pz + 5 -0.500414 1 C pz 21 0.447964 4 H s + 3 0.412944 1 C px 6 -0.277005 1 C s - Vector 28 Occ=0.000000D+00 E= 9.754641D-01 - MO Center= -9.0D-02, 2.0D-01, -1.1D-01, r^2= 2.8D+00 + Vector 28 Occ=0.000000D+00 E= 9.922192D-01 + MO Center= -3.9D-01, 6.1D-01, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.296561 1 C pz 5 -0.692869 1 C pz - 7 0.637959 1 C px 37 -0.614009 6 Cl pz - 33 0.481042 6 Cl pz 19 -0.426188 3 H s - 3 -0.367028 1 C px 35 -0.328423 6 Cl px - 21 0.280386 4 H s 31 0.259152 6 Cl px + 20 -0.900135 3 H s 24 0.896566 5 H s + 7 0.862025 1 C px 8 0.842651 1 C py + 9 0.649532 1 C pz 4 -0.585567 1 C py + 3 -0.560963 1 C px 5 -0.462076 1 C pz + 19 0.462359 3 H s 23 -0.390182 5 H s center of mass -------------- - x = 0.42005976 y = 0.37716526 z = 0.76478672 + x = 1.07502919 y = 0.54267079 z = 1.75303955 moments of inertia (a.u.) ------------------ - 849.998130704327 6.127404785387 -9.741417311968 - 6.127404785387 73.710687410756 -166.950760373957 - -9.741417311968 -166.950760373957 800.547462389844 + 2233.807014732088 2.026595605887 -102.267850812684 + 2.026595605887 314.863828491126 -349.746023480494 + -102.267850812684 -349.746023480494 2047.706198314962 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.49 1.99 0.41 1.43 1.19 1.47 - 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.64 0.42 0.21 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.62 2.00 1.96 5.91 1.08 2.95 0.94 2.79 + 1 C 6 6.24 1.99 0.42 1.14 1.27 1.42 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.59 0.21 0.38 + 4 H 1 0.64 0.47 0.17 + 5 H 1 0.61 0.26 0.35 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -152480,19 +103915,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.966325 0.000000 13.591484 - 1 0 1 0 -1.557739 0.000000 14.329556 - 1 0 0 1 -2.018017 0.000000 25.031809 + 1 1 0 0 -3.591965 0.000000 34.520124 + 1 0 1 0 -3.510556 0.000000 18.520941 + 1 0 0 1 -7.035523 0.000000 55.360845 - 2 2 0 0 -19.899311 0.000000 14.714621 - 2 1 1 0 -1.528080 0.000000 1.624981 - 2 1 0 1 -1.262967 0.000000 15.175780 - 2 0 2 0 -45.402313 0.000000 386.923834 - 2 0 1 1 -8.601354 0.000000 88.417793 - 2 0 0 2 -23.419520 0.000000 51.476306 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -22.583300 0.000000 74.592462 + 2 1 1 0 -7.342561 0.000000 16.084744 + 2 1 0 1 -6.728750 0.000000 114.133760 + 2 0 2 0 -105.067388 0.000000 962.998416 + 2 0 1 1 -29.142410 0.000000 193.074062 + 2 0 0 2 -36.926549 0.000000 227.732367 NWChem Gradients Module ----------------------- @@ -152509,42 +103941,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.138412 1.418615 -0.008165 -0.005849 0.017534 -0.007126 - 2 F 0.612284 5.174567 2.204108 0.000458 0.000339 0.001143 - 3 H 0.741757 2.210865 1.667418 0.004392 -0.002875 0.005992 - 4 H 0.778818 1.707420 -1.797725 0.001837 -0.000872 -0.002957 - 5 H -2.166881 1.306741 -0.060453 -0.003446 -0.002743 -0.000145 - 6 Cl 0.562218 -2.704604 0.319682 0.002609 -0.011383 0.003094 + 1 C -0.613062 0.904712 -1.198820 0.065214 -0.065987 -0.026848 + 2 F 1.586064 8.613412 4.134661 0.000266 0.000974 0.000648 + 3 H 0.213801 3.374859 0.602243 0.031151 0.084189 0.041062 + 4 H 0.759041 0.987871 -2.708862 -0.012624 0.001269 0.001060 + 5 H -3.050508 -0.044605 -2.324971 -0.082320 -0.024546 -0.054689 + 6 Cl 1.529505 -4.043892 1.751377 -0.001687 0.004100 0.038766 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 6 - neb: final energy -595.64043128521041 + neb: final energy -595.36819822014706 neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58542150 0.81369108 -1.23210758 2.000 + 2 1.93109520 9.85145951 4.92303548 1.720 + 3 0.36142630 3.76071723 0.92668604 1.300 + 4 0.75846347 0.98638936 -2.72254544 1.300 + 5 -3.36142608 -0.07140188 -2.81900764 1.300 + 6 2.00138298 -4.97598245 2.44939606 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 149 + molecular surface = 153.213 angstrom**2 + molecular volume = 91.863 angstrom**3 + G(cav/disp) = 1.626 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -152553,31 +104011,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12880035 1.29805499 -0.00749203 2.000 - 2 0.97033411 5.05052184 2.75404675 1.720 - 3 0.71503175 2.29802138 1.63806690 1.300 - 4 0.75908363 1.68613459 -1.79823227 1.300 - 5 -2.16549425 1.30066663 -0.06505004 1.300 - 6 0.54454811 -2.55003233 0.33588670 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 166 ) 166 - 2 ( 28, 453 ) 453 - 3 ( 4, 29 ) 29 - 4 ( 11, 169 ) 169 - 5 ( 16, 163 ) 163 - 6 ( 28, 465 ) 465 - number of -cosmo- surface points = 108 - molecular surface = 89.700 angstrom**2 - molecular volume = 55.189 angstrom**3 - G(cav/disp) = 1.309 kcal/mol ...... end of -cosmo- initialization ...... @@ -152635,288 +104068,278 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.902D+04 #integrals = 1.796D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6471092885 2.03D-02 6.03D-03 328.0 - 2 -595.6471568904 1.38D-03 1.09D-03 328.0 - 3 -595.6471578094 2.92D-04 2.36D-04 328.1 - 4 -595.6471584350 6.12D-05 4.99D-05 328.2 - 5 -595.6471586951 9.30D-06 6.93D-06 328.3 - 6 -595.6471586044 1.31D-06 7.41D-07 328.4 - 7 -595.6471586332 2.08D-07 7.71D-08 328.4 + 1 -595.2531417296 2.94D-02 1.17D-02 334.3 + 2 -595.2532779582 9.63D-04 6.16D-04 334.4 + 3 -595.2532783795 3.27D-04 2.56D-04 334.7 + 4 -595.2532784335 1.54D-04 1.20D-04 335.0 + 5 -595.2532784436 7.30D-05 5.72D-05 335.2 + 6 -595.2532784472 3.48D-05 2.72D-05 335.4 + 7 -595.2532784525 1.65D-05 1.30D-05 335.6 + 8 -595.2532784390 7.88D-06 6.19D-06 335.8 + 9 -595.2532784418 3.76D-06 2.95D-06 336.0 + 10 -595.2532784419 1.78D-06 1.42D-06 336.1 + 11 -595.2532784453 8.52D-07 6.86D-07 336.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6471586332 - (electrostatic) solvation energy = 595.6471586332 (******** kcal/mol) + sol phase energy = -595.2532784453 + (electrostatic) solvation energy = 595.2532784453 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.647158633159 - One-electron energy = -1005.698759002360 - Two-electron energy = 320.764099951536 - Nuclear repulsion energy = 82.821289198414 - COSMO energy = 6.466211219251 + Total SCF energy = -595.253278445338 + One-electron energy = -929.345796371558 + Two-electron energy = 283.633550025186 + Nuclear repulsion energy = 44.422302682997 + COSMO energy = 6.036665218038 - Time for solution = 0.6s + Time for solution = 2.1s Final eigenvalues ----------------- 1 - 1 -104.0601 - 2 -25.8343 - 3 -11.2166 - 4 -10.4513 - 5 -7.9149 - 6 -7.9123 - 7 -7.9122 - 8 -1.2616 - 9 -1.0540 - 10 -0.9047 - 11 -0.5959 - 12 -0.5899 - 13 -0.4638 - 14 -0.4254 - 15 -0.4227 - 16 -0.3670 - 17 -0.3651 - 18 -0.3334 - 19 0.1542 - 20 0.3072 - 21 0.3488 - 22 0.4697 - 23 0.7331 - 24 0.8123 - 25 0.8154 - 26 0.8794 - 27 0.9627 - 28 0.9850 + 1 -103.9799 + 2 -25.7447 + 3 -11.3840 + 4 -10.3693 + 5 -7.8322 + 6 -7.8321 + 7 -7.8321 + 8 -1.1928 + 9 -0.9472 + 10 -0.9142 + 11 -0.5423 + 12 -0.4567 + 13 -0.3693 + 14 -0.3692 + 15 -0.3684 + 16 -0.3017 + 17 -0.3016 + 18 -0.3016 + 19 -0.0584 + 20 0.0376 + 21 0.1032 + 22 0.3050 + 23 0.7239 + 24 0.8319 + 25 0.8580 + 26 0.8653 + 27 0.8864 + 28 0.9802 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.261630D+00 - MO Center= 5.1D-01, 2.6D+00, 1.4D+00, r^2= 4.0D-01 + Vector 8 Occ=2.000000D+00 E=-1.192763D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.819353 2 F s 10 -0.251993 2 F s - 11 0.230061 2 F s + 15 0.843397 2 F s 10 -0.254353 2 F s + 11 0.224246 2 F s - Vector 9 Occ=2.000000D+00 E=-1.054015D+00 - MO Center= 2.0D-01, -8.7D-01, 1.2D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-9.472129D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.513390 6 Cl s 34 0.437831 6 Cl s - 26 -0.412224 6 Cl s 6 0.286971 1 C s + 34 0.563975 6 Cl s 30 0.554858 6 Cl s + 26 -0.465058 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.046610D-01 - MO Center= -2.9D-02, 3.2D-01, -1.3D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.141681D-01 + MO Center= -7.0D-02, 4.7D-01, -9.6D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.588108 1 C s 34 -0.312533 6 Cl s - 30 -0.264486 6 Cl s 26 0.222902 6 Cl s - 2 0.190849 1 C s 1 -0.188771 1 C s + 6 0.607331 1 C s 2 0.238189 1 C s + 21 0.226421 4 H s 1 -0.205782 1 C s - Vector 11 Occ=2.000000D+00 E=-5.958673D-01 - MO Center= -1.7D-01, 6.4D-01, -2.0D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.423046D-01 + MO Center= -5.5D-01, 4.2D-01, -7.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.326831 1 C px 7 0.256521 1 C px - 21 0.223499 4 H s 23 -0.219051 5 H s - 5 -0.201280 1 C pz 22 0.172566 4 H s - 24 -0.170003 5 H s 9 -0.158937 1 C pz + 6 0.380651 1 C s 3 -0.317849 1 C px + 7 -0.274072 1 C px 5 0.246945 1 C pz + 21 -0.218502 4 H s 9 0.190163 1 C pz + 24 0.186623 5 H s 22 -0.181079 4 H s - Vector 12 Occ=2.000000D+00 E=-5.899184D-01 - MO Center= 7.2D-02, 9.0D-01, 3.0D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-4.567156D-01 + MO Center= -4.3D-01, 7.2D-01, -5.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.317379 1 C pz 9 0.279599 1 C pz - 19 0.229422 3 H s 3 0.183822 1 C px - 7 0.161062 1 C px + 9 0.299502 1 C pz 20 0.267063 3 H s + 5 0.251023 1 C pz 24 -0.229863 5 H s + 8 0.226849 1 C py 7 0.201805 1 C px + 4 0.176532 1 C py 19 0.154736 3 H s + 3 0.151482 1 C px - Vector 13 Occ=2.000000D+00 E=-4.637571D-01 - MO Center= 2.1D-01, -7.0D-01, 1.8D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.693494D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.482462 6 Cl py 36 0.406746 6 Cl py - 28 -0.228500 6 Cl py 8 -0.211358 1 C py - 4 -0.186781 1 C py + 37 0.430871 6 Cl pz 33 0.409227 6 Cl pz + 35 -0.389735 6 Cl px 31 -0.370837 6 Cl px + 29 -0.195741 6 Cl pz 27 0.177306 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.254223D-01 - MO Center= 2.9D-01, -1.1D+00, 2.3D-01, r^2= 2.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.692063D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.500811 6 Cl pz 37 0.468975 6 Cl pz - 31 0.276012 6 Cl px 35 0.258321 6 Cl px - 29 -0.233509 6 Cl pz + 36 0.352574 6 Cl py 32 0.335467 6 Cl py + 35 0.329561 6 Cl px 37 0.324616 6 Cl pz + 31 0.313525 6 Cl px 33 0.308820 6 Cl pz + 28 -0.160397 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.227396D-01 - MO Center= 2.6D-01, -1.3D+00, 1.6D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.683748D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.504838 6 Cl px 35 0.473991 6 Cl px - 33 -0.280460 6 Cl pz 37 -0.263322 6 Cl pz - 27 -0.235228 6 Cl px + 36 0.460777 6 Cl py 32 0.436579 6 Cl py + 35 -0.278755 6 Cl px 31 -0.264647 6 Cl px + 37 -0.217746 6 Cl pz 28 -0.208945 6 Cl py + 33 -0.205652 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.670152D-01 - MO Center= 5.1D-01, 2.7D+00, 1.5D+00, r^2= 4.5D-01 + Vector 16 Occ=2.000000D+00 E=-3.016501D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.572266 2 F px 12 0.456647 2 F px - 18 -0.284578 2 F pz 14 -0.227636 2 F pz + 18 0.414634 2 F pz 16 0.381586 2 F px + 17 -0.328528 2 F py 14 0.320157 2 F pz + 12 0.294640 2 F px 13 -0.253674 2 F py - Vector 17 Occ=2.000000D+00 E=-3.650519D-01 - MO Center= 5.1D-01, 2.6D+00, 1.4D+00, r^2= 6.0D-01 + Vector 17 Occ=2.000000D+00 E=-3.016497D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.505869 2 F pz 14 0.400094 2 F pz - 16 0.279063 2 F px 17 -0.265631 2 F py - 12 0.221545 2 F px 13 -0.219768 2 F py + 16 0.517226 2 F px 12 0.399375 2 F px + 18 -0.377444 2 F pz 14 -0.291443 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.333987D-01 - MO Center= 4.3D-01, 2.1D+00, 1.2D+00, r^2= 2.2D+00 + Vector 18 Occ=2.000000D+00 E=-3.016265D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.503687 2 F py 13 0.408513 2 F py - 6 0.306430 1 C s 18 0.247898 2 F pz - 9 0.235467 1 C pz 20 -0.222313 3 H s - 14 0.200231 2 F pz 36 -0.160026 6 Cl py - 5 0.154147 1 C pz + 17 0.549586 2 F py 13 0.424338 2 F py + 18 0.333271 2 F pz 14 0.257318 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.541570D-01 - MO Center= 3.8D-02, 8.2D-02, 5.0D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-5.840933D-02 + MO Center= -3.6D-01, 9.1D-01, -2.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.845237 1 C py 36 0.642278 6 Cl py - 6 -0.570205 1 C s 4 0.377491 1 C py - 34 0.338166 6 Cl s 32 0.290032 6 Cl py - 30 0.155727 6 Cl s + 20 0.526844 3 H s 6 -0.438648 1 C s + 24 0.365429 5 H s 9 -0.241405 1 C pz + 8 0.230518 1 C py 19 0.205945 3 H s + 5 -0.193616 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.072155D-01 - MO Center= -3.7D-01, 7.8D-01, -4.6D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.761486D-02 + MO Center= -2.6D-01, 7.6D-01, -4.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.996752 1 C s 24 -1.364526 5 H s - 22 -1.338081 4 H s 9 -0.588093 1 C pz - 7 -0.394963 1 C px 20 -0.251187 3 H s - 8 0.232324 1 C py 30 0.157793 6 Cl s + 8 0.602968 1 C py 20 -0.461242 3 H s + 4 0.360392 1 C py 7 -0.243930 1 C px + 6 0.197962 1 C s 24 -0.198193 5 H s - Vector 21 Occ=0.000000D+00 E= 3.487817D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.031938D-01 + MO Center= -9.9D-01, 3.8D-01, -9.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.528135 4 H s 24 -1.499155 5 H s - 7 -1.235675 1 C px 9 0.743689 1 C pz - 3 -0.248269 1 C px 8 -0.167221 1 C py + 24 0.804529 5 H s 7 0.473708 1 C px + 9 0.390789 1 C pz 20 -0.383807 3 H s + 3 0.272426 1 C px 8 0.243823 1 C py + 6 -0.232641 1 C s 5 0.214410 1 C pz + 23 0.191466 5 H s - Vector 22 Occ=0.000000D+00 E= 4.697284D-01 - MO Center= 3.8D-01, 1.1D+00, 8.6D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.049737D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.196827 3 H s 9 -1.125415 1 C pz - 6 -0.955442 1 C s 7 -0.595944 1 C px - 8 -0.547077 1 C py 15 -0.387605 2 F s - 17 0.340288 2 F py 24 -0.334055 5 H s - 22 -0.329831 4 H s 5 -0.199414 1 C pz + 22 2.031095 4 H s 6 -1.331527 1 C s + 9 0.805531 1 C pz 7 -0.739946 1 C px + 3 -0.198663 1 C px 5 0.195885 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.331149D-01 - MO Center= 3.5D-01, -1.7D+00, 2.1D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.238587D-01 + MO Center= 9.8D-01, -2.4D+00, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.702068 6 Cl s 34 -1.672494 6 Cl s - 32 -0.490920 6 Cl py 26 -0.386823 6 Cl s - 36 0.338100 6 Cl py 8 -0.197006 1 C py + 30 1.811810 6 Cl s 34 -1.669071 6 Cl s + 26 -0.433105 6 Cl s 4 -0.177228 1 C py - Vector 24 Occ=0.000000D+00 E= 8.123223D-01 - MO Center= 2.6D-01, -1.1D+00, 2.0D-01, r^2= 2.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.318850D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.028962 6 Cl pz 37 -0.937328 6 Cl pz - 31 0.470422 6 Cl px 35 -0.424058 6 Cl px - 29 -0.298017 6 Cl pz 9 -0.274609 1 C pz - 36 -0.242444 6 Cl py 19 0.240884 3 H s - 32 0.222328 6 Cl py 5 0.204045 1 C pz + 32 0.822847 6 Cl py 36 -0.746187 6 Cl py + 33 -0.508459 6 Cl pz 37 0.460986 6 Cl pz + 4 -0.434569 1 C py 31 -0.376797 6 Cl px + 35 0.341750 6 Cl px 8 0.330745 1 C py + 30 -0.321614 6 Cl s 5 0.314953 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.154219D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 8.579754D-01 + MO Center= 6.6D-01, -1.8D+00, 7.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.026918 6 Cl px 35 -0.936512 6 Cl px - 33 -0.499629 6 Cl pz 37 0.456388 6 Cl pz - 7 -0.316884 1 C px 27 -0.297278 6 Cl px - 23 -0.214586 5 H s 21 0.202763 4 H s - 3 0.192809 1 C px 9 0.162451 1 C pz + 31 0.771969 6 Cl px 33 -0.718890 6 Cl pz + 35 -0.714323 6 Cl px 37 0.665445 6 Cl pz + 7 -0.527270 1 C px 9 0.510523 1 C pz + 21 0.327546 4 H s 3 0.323888 1 C px + 5 -0.286990 1 C pz 6 -0.235021 1 C s - Vector 26 Occ=0.000000D+00 E= 8.794052D-01 - MO Center= 1.5D-01, -7.1D-01, 8.3D-02, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.652612D-01 + MO Center= 1.0D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.457994 6 Cl py 34 1.190504 6 Cl s - 32 -1.014798 6 Cl py 8 0.929597 1 C py - 30 -0.831557 6 Cl s 4 -0.307420 1 C py - 35 -0.289788 6 Cl px 28 0.280103 6 Cl py - 6 -0.268351 1 C s 21 -0.216985 4 H s + 32 0.754965 6 Cl py 33 0.709667 6 Cl pz + 36 -0.701590 6 Cl py 31 0.687514 6 Cl px + 37 -0.659466 6 Cl pz 35 -0.638882 6 Cl px + 28 -0.219068 6 Cl py 29 -0.205927 6 Cl pz + 27 -0.199498 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.627160D-01 - MO Center= 7.2D-02, 3.9D-01, 1.6D-01, r^2= 2.7D+00 + Vector 27 Occ=0.000000D+00 E= 8.863884D-01 + MO Center= 4.6D-02, -4.7D-01, -2.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.263568 1 C px 9 -0.711069 1 C pz - 3 -0.652243 1 C px 35 -0.561960 6 Cl px - 23 0.471302 5 H s 21 -0.453769 4 H s - 31 0.391281 6 Cl px 5 0.365684 1 C pz - 37 0.321083 6 Cl pz 33 -0.224853 6 Cl pz + 7 0.839035 1 C px 9 -0.835320 1 C pz + 31 0.537983 6 Cl px 21 -0.521288 4 H s + 35 -0.506014 6 Cl px 3 -0.499335 1 C px + 5 0.469280 1 C pz 33 -0.390739 6 Cl pz + 6 0.370316 1 C s 37 0.366964 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.849847D-01 - MO Center= -1.1D-01, 2.9D-01, -1.4D-01, r^2= 2.6D+00 + Vector 28 Occ=0.000000D+00 E= 9.801983D-01 + MO Center= 6.3D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.283284 1 C pz 5 -0.709358 1 C pz - 7 0.700886 1 C px 37 -0.570502 6 Cl pz - 3 -0.409802 1 C px 19 -0.404547 3 H s - 33 0.392723 6 Cl pz 35 -0.324568 6 Cl px - 21 0.313237 4 H s 23 0.292864 5 H s + 4 0.789064 1 C py 8 -0.742296 1 C py + 32 0.523066 6 Cl py 36 -0.519488 6 Cl py + 3 -0.351760 1 C px 33 -0.349747 6 Cl pz + 37 0.347188 6 Cl pz 7 0.336927 1 C px + 5 -0.320023 1 C pz 9 0.311177 1 C pz center of mass -------------- - x = 0.51071537 y = 0.40125644 z = 0.92405423 + x = 1.41163390 y = 0.40054905 z = 2.31547199 moments of inertia (a.u.) ------------------ - 826.103772666093 -28.509982246179 -24.565907366803 - -28.509982246179 111.385917379677 -209.259690943094 - -24.565907366803 -209.259690943094 747.285004598708 + 3056.698711434568 29.181648144747 -142.997629418194 + 29.181648144747 424.571244327633 -420.191180359289 + -142.997629418194 -420.191180359289 2811.426477309491 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.63 1.99 0.39 1.47 1.23 1.56 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.74 0.47 0.26 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.46 2.00 1.96 5.91 1.09 2.96 0.92 2.63 + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.36 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.52 0.15 0.37 + 4 H 1 0.67 0.49 0.18 + 5 H 1 0.63 0.20 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -152925,19 +104348,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.175463 0.000000 16.526144 - 1 0 1 0 -2.167995 0.000000 15.177300 - 1 0 0 1 -2.482758 0.000000 30.226327 + 1 1 0 0 -4.494062 0.000000 45.649302 + 1 0 1 0 -3.132871 0.000000 13.629285 + 1 0 0 1 -8.669277 0.000000 73.939540 - 2 2 0 0 -20.353181 0.000000 19.391370 - 2 1 1 0 -3.316584 0.000000 19.603133 - 2 1 0 1 -2.415281 0.000000 27.113436 - 2 0 2 0 -43.632240 0.000000 360.040607 - 2 0 1 1 -11.062712 0.000000 111.212778 - 2 0 0 2 -25.868268 0.000000 76.102370 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -25.064105 0.000000 115.717624 + 2 1 1 0 -8.180103 0.000000 1.405825 + 2 1 0 1 -11.024908 0.000000 180.972381 + 2 0 2 0 -135.284488 0.000000 1313.481730 + 2 0 1 1 -35.534634 0.000000 224.278648 + 2 0 0 2 -46.207066 0.000000 345.445042 NWChem Gradients Module ----------------------- @@ -152954,42 +104374,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.128800 1.298055 -0.007492 -0.004540 0.011236 -0.006062 - 2 F 0.970334 5.050522 2.754047 -0.001295 0.003789 -0.002022 - 3 H 0.715032 2.298021 1.638067 0.005414 -0.005339 0.007272 - 4 H 0.759084 1.686135 -1.798232 0.002522 0.001837 -0.001606 - 5 H -2.165494 1.300667 -0.065050 -0.003484 0.000086 0.001502 - 6 Cl 0.544548 -2.550032 0.335887 0.001383 -0.011610 0.000916 + 1 C -0.585421 0.813691 -1.232108 0.071930 -0.066107 0.011374 + 2 F 1.931095 9.851460 4.923035 0.000042 0.000124 0.000111 + 3 H 0.361426 3.760717 0.926686 0.021460 0.068326 0.034038 + 4 H 0.758463 0.986389 -2.722545 -0.018985 0.014724 0.007862 + 5 H -3.361426 -0.071402 -2.819008 -0.075420 -0.014814 -0.055123 + 6 Cl 2.001383 -4.975982 2.449396 0.000973 -0.002252 0.001739 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 7 - neb: final energy -595.64715863315939 + neb: final energy -595.25327844533751 neb: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57556395 0.78276013 -1.24280790 2.000 + 2 2.33458261 11.09435048 5.73659307 1.720 + 3 0.49726387 4.18513265 1.20484326 1.300 + 4 0.70690750 1.03238299 -2.82391700 1.300 + 5 -3.69482738 -0.18704888 -3.35948222 1.300 + 6 2.39243364 -5.89801598 3.12184950 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 24, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 156 + molecular surface = 162.114 angstrom**2 + molecular volume = 96.977 angstrom**3 + G(cav/disp) = 1.671 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -152998,31 +104444,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12464929 1.26722040 -0.00420872 2.000 - 2 1.36994873 4.82899409 3.34971746 1.720 - 3 0.70268318 2.31559979 1.62347297 1.300 - 4 0.74573296 1.68186994 -1.79718652 1.300 - 5 -2.15881100 1.29910186 -0.07725079 1.300 - 6 0.56259370 -2.43317206 0.38509718 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 182 ) 182 - 2 ( 29, 475 ) 475 - 3 ( 2, 6 ) 6 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 107 - molecular surface = 91.274 angstrom**2 - molecular volume = 56.301 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -153058,7 +104479,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 335.3s + Forming initial guess at 336.5s Loading old vectors from job with title : @@ -153066,7 +104487,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 335.3s + Starting SCF solution at 336.5s @@ -153079,290 +104500,271 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.864D+04 #integrals = 1.795D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6516497682 9.72D-03 3.48D-03 329.0 - 2 -595.6516618808 5.57D-04 4.64D-04 329.1 - 3 -595.6516621443 1.15D-04 9.81D-05 329.2 - 4 -595.6516618505 2.13D-05 1.70D-05 329.3 - 5 -595.6516619214 1.45D-06 1.22D-06 329.3 - 6 -595.6516620096 7.38D-07 3.20D-07 329.4 + 1 -595.1614016730 1.85D-02 5.71D-03 336.5 + 2 -595.1614822126 6.65D-04 4.45D-04 336.7 + 3 -595.1614823897 1.01D-04 6.11D-05 337.0 + 4 -595.1614823976 4.61D-05 4.05D-05 337.3 + 5 -595.1614823969 1.81D-05 1.43D-05 337.5 + 6 -595.1614823955 8.08D-06 5.28D-06 337.8 + 7 -595.1614823854 4.00D-06 3.54D-06 338.0 + 8 -595.1614824128 1.54D-06 1.28D-06 338.1 + 9 -595.1614824113 7.20D-07 4.69D-07 338.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6516620096 - (electrostatic) solvation energy = 595.6516620096 (******** kcal/mol) + sol phase energy = -595.1614824113 + (electrostatic) solvation energy = 595.1614824113 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.651662009584 - One-electron energy = -1006.287093578135 - Two-electron energy = 321.006996021289 - Nuclear repulsion energy = 83.155318961316 - COSMO energy = 6.473116585945 + Total SCF energy = -595.161482411315 + One-electron energy = -918.537888675363 + Two-electron energy = 278.383485921227 + Nuclear repulsion energy = 38.881409069303 + COSMO energy = 6.111511273519 - Time for solution = 0.5s + Time for solution = 1.8s Final eigenvalues ----------------- 1 - 1 -104.0699 - 2 -25.8254 - 3 -11.2125 - 4 -10.4620 - 5 -7.9257 - 6 -7.9227 - 7 -7.9227 - 8 -1.2514 - 9 -1.0712 - 10 -0.9031 - 11 -0.5954 - 12 -0.5882 - 13 -0.4769 - 14 -0.4310 - 15 -0.4285 - 16 -0.3591 - 17 -0.3585 - 18 -0.3323 - 19 0.1642 - 20 0.3096 - 21 0.3473 - 22 0.4832 - 23 0.7320 - 24 0.8103 - 25 0.8125 - 26 0.8694 - 27 0.9601 - 28 0.9854 + 1 -103.9779 + 2 -25.7449 + 3 -11.3626 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8898 + 11 -0.5080 + 12 -0.3940 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0902 + 20 0.0382 + 21 0.0539 + 22 0.3040 + 23 0.7296 + 24 0.8590 + 25 0.8665 + 26 0.8668 + 27 0.9027 + 28 0.9507 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.251382D+00 - MO Center= 7.2D-01, 2.5D+00, 1.8D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.193003D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.821134 2 F s 10 -0.252398 2 F s - 11 0.230276 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-1.071248D+00 - MO Center= 2.0D-01, -8.0D-01, 1.4D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.462075D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.512756 6 Cl s 34 0.423965 6 Cl s - 26 -0.409627 6 Cl s 6 0.298789 1 C s + 34 0.565229 6 Cl s 30 0.554653 6 Cl s + 26 -0.465345 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.031342D-01 - MO Center= -2.3D-02, 3.0D-01, -5.0D-03, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.897991D-01 + MO Center= -5.2D-02, 4.7D-01, -9.9D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.594498 1 C s 34 -0.322085 6 Cl s - 30 -0.273058 6 Cl s 26 0.227972 6 Cl s - 1 -0.187345 1 C s 2 0.185025 1 C s + 6 0.600135 1 C s 2 0.240607 1 C s + 21 0.229658 4 H s 1 -0.204999 1 C s - Vector 11 Occ=2.000000D+00 E=-5.953981D-01 - MO Center= -1.7D-01, 6.0D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.080073D-01 + MO Center= -4.5D-01, 4.5D-01, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.325824 1 C px 7 0.261542 1 C px - 21 0.216976 4 H s 23 -0.217006 5 H s - 5 -0.192130 1 C pz 22 0.166984 4 H s - 24 -0.167560 5 H s 9 -0.154571 1 C pz + 6 0.463446 1 C s 5 0.302805 1 C pz + 3 -0.270999 1 C px 9 0.251525 1 C pz + 7 -0.233376 1 C px 21 -0.218079 4 H s + 22 -0.201197 4 H s - Vector 12 Occ=2.000000D+00 E=-5.882018D-01 - MO Center= 8.5D-02, 8.1D-01, 2.8D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-3.939975D-01 + MO Center= -6.6D-01, 5.9D-01, -7.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.318952 1 C pz 9 0.286943 1 C pz - 19 0.227055 3 H s 3 0.175243 1 C px - 7 0.156766 1 C px + 24 0.340810 5 H s 9 -0.273961 1 C pz + 20 -0.261185 3 H s 7 -0.248474 1 C px + 8 -0.210276 1 C py 5 -0.205017 1 C pz + 3 -0.182869 1 C px 23 0.167465 5 H s + 4 -0.151628 1 C py - Vector 13 Occ=2.000000D+00 E=-4.769047D-01 - MO Center= 2.0D-01, -7.0D-01, 1.7D-01, r^2= 2.4D+00 + Vector 13 Occ=2.000000D+00 E=-3.683308D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.485370 6 Cl py 36 0.388369 6 Cl py - 28 -0.229149 6 Cl py 8 -0.224679 1 C py - 4 -0.210011 1 C py + 35 0.475308 6 Cl px 31 0.450730 6 Cl px + 37 -0.333709 6 Cl pz 33 -0.316471 6 Cl pz + 27 -0.215668 6 Cl px 29 0.151425 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.309832D-01 - MO Center= 3.0D-01, -1.0D+00, 2.7D-01, r^2= 2.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.683198D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.500792 6 Cl pz 37 0.462571 6 Cl pz - 31 0.272964 6 Cl px 35 0.251918 6 Cl px - 29 -0.232619 6 Cl pz + 37 0.417415 6 Cl pz 33 0.395792 6 Cl pz + 35 0.317633 6 Cl px 31 0.301188 6 Cl px + 36 0.253468 6 Cl py 32 0.240486 6 Cl py + 29 -0.189385 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.285253D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.682907D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.504616 6 Cl px 35 0.467597 6 Cl px - 33 -0.281359 6 Cl pz 37 -0.260741 6 Cl pz - 27 -0.234273 6 Cl px + 36 0.522347 6 Cl py 32 0.495000 6 Cl py + 28 -0.236886 6 Cl py 37 -0.231995 6 Cl pz + 33 -0.219739 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.590623D-01 - MO Center= 7.2D-01, 2.6D+00, 1.8D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.018937D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.582326 2 F px 12 0.463726 2 F px - 18 -0.271055 2 F pz 14 -0.216348 2 F pz + 17 0.493664 2 F py 18 0.385891 2 F pz + 13 0.381163 2 F py 14 0.297950 2 F pz + 16 0.181272 2 F px - Vector 17 Occ=2.000000D+00 E=-3.585267D-01 - MO Center= 7.2D-01, 2.5D+00, 1.8D+00, r^2= 4.7D-01 + Vector 17 Occ=2.000000D+00 E=-3.018864D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.457766 2 F pz 17 -0.383717 2 F py - 14 0.361924 2 F pz 13 -0.309202 2 F py - 16 0.235214 2 F px 12 0.186188 2 F px + 18 0.523919 2 F pz 14 0.404530 2 F pz + 17 -0.341431 2 F py 13 -0.263626 2 F py + 16 -0.185487 2 F px - Vector 18 Occ=2.000000D+00 E=-3.323171D-01 - MO Center= 6.2D-01, 2.2D+00, 1.5D+00, r^2= 1.8D+00 + Vector 18 Occ=2.000000D+00 E=-3.018862D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.450081 2 F py 13 0.368235 2 F py - 18 0.325337 2 F pz 6 0.321700 1 C s - 20 -0.279305 3 H s 14 0.266516 2 F pz - 9 0.237283 1 C pz + 16 0.598503 2 F px 12 0.462118 2 F px + 17 -0.255333 2 F py 13 -0.197148 2 F py - Vector 19 Occ=0.000000D+00 E= 1.641754D-01 - MO Center= 5.7D-02, -1.1D-02, 6.3D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-9.022486D-02 + MO Center= -3.7D-01, 1.3D+00, -1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.874658 1 C py 36 0.727020 6 Cl py - 6 -0.710248 1 C s 34 0.423499 6 Cl s - 4 0.354852 1 C py 32 0.299830 6 Cl py - 30 0.153364 6 Cl s + 20 0.594403 3 H s 24 0.399687 5 H s + 6 -0.320902 1 C s 19 0.251138 3 H s + 23 0.150757 5 H s - Vector 20 Occ=0.000000D+00 E= 3.096449D-01 - MO Center= -3.7D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.818780D-02 + MO Center= -2.4D-01, 6.2D-01, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.962419 1 C s 24 -1.375171 5 H s - 22 -1.353446 4 H s 9 -0.634105 1 C pz - 7 -0.422063 1 C px 8 0.260087 1 C py - 20 -0.190728 3 H s 30 0.170822 6 Cl s + 8 0.659026 1 C py 4 0.400917 1 C py + 20 -0.332776 3 H s 7 -0.178987 1 C px - Vector 21 Occ=0.000000D+00 E= 3.473394D-01 - MO Center= -3.4D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 5.388115D-02 + MO Center= -9.5D-01, 3.5D-01, -1.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.520591 4 H s 24 -1.499323 5 H s - 7 -1.237790 1 C px 9 0.741173 1 C pz - 3 -0.245612 1 C px 8 -0.167604 1 C py + 24 0.645378 5 H s 7 0.467780 1 C px + 9 0.361008 1 C pz 3 0.300325 1 C px + 20 -0.271130 3 H s 5 0.225672 1 C pz + 23 0.193616 5 H s - Vector 22 Occ=0.000000D+00 E= 4.831603D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.039934D-01 + MO Center= 3.8D-01, 5.5D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.140917 3 H s 9 -1.095329 1 C pz - 6 -0.960539 1 C s 7 -0.576067 1 C px - 8 -0.562507 1 C py 15 -0.362001 2 F s - 17 0.297313 2 F py 24 -0.298207 5 H s - 22 -0.295040 4 H s 5 -0.203446 1 C pz + 22 1.969991 4 H s 6 -1.281300 1 C s + 9 0.825436 1 C pz 7 -0.669566 1 C px + 5 0.214603 1 C pz 3 -0.186992 1 C px - Vector 23 Occ=0.000000D+00 E= 7.320269D-01 - MO Center= 3.6D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.295719D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.697103 6 Cl s 34 -1.701142 6 Cl s - 32 -0.505207 6 Cl py 26 -0.381486 6 Cl s - 36 0.318999 6 Cl py 8 -0.244096 1 C py - 28 0.152741 6 Cl py + 30 1.858066 6 Cl s 34 -1.713534 6 Cl s + 26 -0.443605 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.103039D-01 - MO Center= 2.8D-01, -1.1D+00, 2.3D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.589635D-01 + MO Center= 1.1D+00, -2.8D+00, 1.4D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.043739 6 Cl pz 37 -0.959267 6 Cl pz - 31 0.452531 6 Cl px 35 -0.410200 6 Cl px - 29 -0.301394 6 Cl pz 36 -0.289256 6 Cl py - 32 0.261416 6 Cl py 19 0.227219 3 H s - 9 -0.221136 1 C pz 5 0.178202 1 C pz + 32 0.929060 6 Cl py 36 -0.859547 6 Cl py + 33 -0.574018 6 Cl pz 37 0.531055 6 Cl pz + 31 -0.447141 6 Cl px 35 0.413698 6 Cl px + 28 -0.269970 6 Cl py 4 -0.264312 1 C py + 9 -0.226485 1 C pz 8 0.214375 1 C py - Vector 25 Occ=0.000000D+00 E= 8.125326D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.665414D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.044062 6 Cl px 35 -0.960227 6 Cl px - 33 -0.490042 6 Cl pz 37 0.451705 6 Cl pz - 27 -0.301413 6 Cl px 7 -0.266308 1 C px - 23 -0.203694 5 H s 21 0.189470 4 H s - 3 0.173746 1 C px 32 0.158490 6 Cl py + 31 0.938139 6 Cl px 35 -0.871489 6 Cl px + 33 -0.816032 6 Cl pz 37 0.758055 6 Cl pz + 27 -0.272259 6 Cl px 29 0.236823 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.693659D-01 - MO Center= 1.7D-01, -7.4D-01, 1.1D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.667765D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.508757 6 Cl py 34 1.302616 6 Cl s - 32 -1.002602 6 Cl py 8 0.987453 1 C py - 30 -0.869781 6 Cl s 35 -0.337487 6 Cl px - 6 -0.327544 1 C s 4 -0.309291 1 C py - 28 0.277372 6 Cl py 31 0.242261 6 Cl px + 32 0.768535 6 Cl py 33 0.724741 6 Cl pz + 36 -0.714018 6 Cl py 37 -0.673329 6 Cl pz + 31 0.665219 6 Cl px 35 -0.618029 6 Cl px + 28 -0.223029 6 Cl py 29 -0.210321 6 Cl pz + 27 -0.193047 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.600521D-01 - MO Center= 6.3D-02, 4.1D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.026957D-01 + MO Center= -3.4D-01, 3.0D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.262444 1 C px 9 -0.725146 1 C pz - 3 -0.655074 1 C px 35 -0.551813 6 Cl px - 23 0.477544 5 H s 21 -0.464525 4 H s - 5 0.374764 1 C pz 31 0.357003 6 Cl px - 37 0.321513 6 Cl pz 33 -0.209372 6 Cl pz + 9 -0.990095 1 C pz 7 0.918080 1 C px + 21 -0.596428 4 H s 3 -0.585814 1 C px + 5 0.573415 1 C pz 6 0.410373 1 C s + 22 -0.274768 4 H s - Vector 28 Occ=0.000000D+00 E= 9.853999D-01 - MO Center= -1.1D-01, 3.4D-01, -1.4D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.506521D-01 + MO Center= -1.5D-01, 6.9D-02, -4.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.304236 1 C pz 7 0.730278 1 C px - 5 -0.718727 1 C pz 37 -0.546807 6 Cl pz - 3 -0.420151 1 C px 19 -0.400339 3 H s - 33 0.345759 6 Cl pz 21 0.325418 4 H s - 23 0.313028 5 H s 35 -0.308256 6 Cl px + 4 0.907835 1 C py 8 -0.785379 1 C py + 3 -0.444080 1 C px 7 0.419553 1 C px + 5 -0.281917 1 C pz 32 0.279908 6 Cl py + 36 -0.270591 6 Cl py 9 0.233059 1 C pz + 33 -0.193912 6 Cl pz 37 0.187433 6 Cl pz center of mass -------------- - x = 0.63035058 y = 0.39429350 z = 1.11322565 + x = 1.71902925 y = 0.27526923 z = 2.87317417 moments of inertia (a.u.) ------------------ - 807.333097104214 -58.849789660559 -46.319690954068 - -58.849789660559 164.030949001433 -244.842263006304 - -46.319690954068 -244.842263006304 693.806255784785 + 4011.639695198038 35.883468360824 -194.548513465315 + 35.883468360824 554.209068699868 -501.796945389956 + -194.548513465315 -501.796945389956 3694.058503197973 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.69 1.99 0.37 1.49 1.24 1.60 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.24 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.37 2.00 1.96 5.91 1.10 2.97 0.90 2.53 + 1 C 6 6.18 1.99 0.45 1.03 1.38 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.42 0.11 0.32 + 4 H 1 0.70 0.49 0.22 + 5 H 1 0.70 0.18 0.52 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -153371,19 +104773,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.500650 0.000000 20.435341 - 1 0 1 0 -2.372812 0.000000 14.996916 - 1 0 0 1 -3.046095 0.000000 36.417892 + 1 1 0 0 -5.102307 0.000000 55.738576 + 1 0 1 0 -2.774919 0.000000 9.309910 + 1 0 0 1 -9.978411 0.000000 92.265376 - 2 2 0 0 -21.120205 0.000000 28.075105 - 2 1 1 0 -4.946942 0.000000 35.397280 - 2 1 0 1 -4.095715 0.000000 44.954059 - 2 0 2 0 -41.519469 0.000000 330.031642 - 2 0 1 1 -13.229638 0.000000 130.257084 - 2 0 0 2 -29.059064 0.000000 109.378178 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -28.471263 0.000000 162.742424 + 2 1 1 0 -10.247689 0.000000 -5.975445 + 2 1 0 1 -16.800940 0.000000 262.810332 + 2 0 2 0 -168.157775 0.000000 1721.426004 + 2 0 1 1 -42.934592 0.000000 256.696286 + 2 0 0 2 -57.682789 0.000000 491.837258 NWChem Gradients Module ----------------------- @@ -153400,42 +104799,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.124649 1.267220 -0.004209 -0.002340 0.002447 -0.003782 - 2 F 1.369949 4.828994 3.349717 -0.000309 0.006620 0.000457 - 3 H 0.702683 2.315600 1.623473 0.003268 -0.004055 0.004292 - 4 H 0.745733 1.681870 -1.797187 0.001787 0.001617 -0.001076 - 5 H -2.158811 1.299102 -0.077251 -0.002056 0.000197 0.001232 - 6 Cl 0.562594 -2.433172 0.385097 -0.000350 -0.006826 -0.001123 + 1 C -0.575564 0.782760 -1.242808 0.056712 -0.045389 0.023650 + 2 F 2.334583 11.094350 5.736593 0.000027 0.000062 0.000068 + 3 H 0.497264 4.185133 1.204843 0.012734 0.048675 0.023611 + 4 H 0.706908 1.032383 -2.823917 -0.008686 0.008936 0.000441 + 5 H -3.694827 -0.187049 -3.359482 -0.060814 -0.011978 -0.048099 + 6 Cl 2.392434 -5.898016 3.121849 0.000026 -0.000306 0.000329 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 8 - neb: final energy -595.65166200958413 + neb: final energy -595.16148241131475 neb: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55976350 0.75299240 -1.24878280 2.000 + 2 2.69591837 12.53937255 6.47149617 1.720 + 3 0.62241173 4.69526708 1.47240682 1.300 + 4 0.65410436 1.06928481 -2.93561628 1.300 + 5 -4.01662449 -0.35168419 -3.87370982 1.300 + 6 2.62947152 -6.81633943 3.47332286 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.462 angstrom**2 + molecular volume = 100.353 angstrom**3 + G(cav/disp) = 1.702 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -153444,31 +104869,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12713522 1.27770078 -0.00569012 2.000 - 2 1.78045480 4.56583758 3.97742343 1.720 - 3 0.68926808 2.31224107 1.60428899 1.300 - 4 0.73192714 1.67936879 -1.80378388 1.300 - 5 -2.15823599 1.30402542 -0.09213918 1.300 - 6 0.61958344 -2.33213043 0.47661243 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 190 ) 190 - 2 ( 29, 494 ) 494 - 3 ( 0, 0 ) 0 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 104 - molecular surface = 92.443 angstrom**2 - molecular volume = 57.027 angstrom**3 - G(cav/disp) = 1.322 kcal/mol ...... end of -cosmo- initialization ...... @@ -153504,7 +104904,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 336.3s + Forming initial guess at 338.5s Loading old vectors from job with title : @@ -153512,7 +104912,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 336.3s + Starting SCF solution at 338.5s @@ -153525,289 +104925,275 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.771D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6524633232 3.96D-03 1.65D-03 330.0 - 2 -595.6524654593 1.39D-04 1.16D-04 330.1 - 3 -595.6524656950 3.13D-05 2.67D-05 330.2 - 4 -595.6524657509 1.16D-06 7.19D-07 330.3 - 5 -595.6524657343 4.54D-07 1.55D-07 330.3 + 1 -595.0933095461 1.27D-02 5.17D-03 338.5 + 2 -595.0933406337 6.64D-04 5.23D-04 338.7 + 3 -595.0933412165 5.10D-04 3.64D-04 339.1 + 4 -595.0933414104 2.60D-04 1.76D-04 339.4 + 5 -595.0933414726 1.64D-04 1.43D-04 339.8 + 6 -595.0933415369 8.93D-05 6.02D-05 340.2 + 7 -595.0933415450 2.30D-05 2.04D-05 340.5 + 8 -595.0933415446 1.13D-05 9.08D-06 340.7 + 9 -595.0933415449 5.04D-06 4.67D-06 341.0 + 10 -595.0933415310 3.65D-06 3.00D-06 341.3 + 11 -595.0933415396 1.61D-06 1.34D-06 341.5 + 12 -595.0933415483 1.31D-06 7.59D-07 341.7 + 13 -595.0933415573 8.41D-07 5.25D-07 341.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6524657343 - (electrostatic) solvation energy = 595.6524657343 (******** kcal/mol) + sol phase energy = -595.0933415573 + (electrostatic) solvation energy = 595.0933415573 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652465734306 - One-electron energy = -1005.393236565427 - Two-electron energy = 320.527238784152 - Nuclear repulsion energy = 82.750696463848 - COSMO energy = 6.462835583122 + Total SCF energy = -595.093341557277 + One-electron energy = -910.273347333142 + Two-electron energy = 274.327320091134 + Nuclear repulsion energy = 34.775943419346 + COSMO energy = 6.076742265385 - Time for solution = 0.4s + Time for solution = 3.4s Final eigenvalues ----------------- 1 - 1 -104.0759 - 2 -25.8134 - 3 -11.2181 - 4 -10.4686 - 5 -7.9324 - 6 -7.9291 - 7 -7.9291 - 8 -1.2383 - 9 -1.0830 - 10 -0.9077 - 11 -0.6003 - 12 -0.5956 - 13 -0.4853 - 14 -0.4338 - 15 -0.4325 - 16 -0.3485 - 17 -0.3484 - 18 -0.3295 - 19 0.1664 - 20 0.3092 - 21 0.3441 - 22 0.4632 - 23 0.7304 - 24 0.8090 - 25 0.8097 - 26 0.8642 - 27 0.9545 - 28 0.9782 + 1 -103.9778 + 2 -25.7453 + 3 -11.3569 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8778 + 11 -0.4988 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3424 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1112 + 20 0.0164 + 21 0.0371 + 22 0.2948 + 23 0.7300 + 24 0.8657 + 25 0.8667 + 26 0.8667 + 27 0.9185 + 28 0.9229 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.238307D+00 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.193421D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.826090 2 F s 10 -0.253046 2 F s - 11 0.230060 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-1.082956D+00 - MO Center= 2.2D-01, -7.3D-01, 1.8D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.462856D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.508972 6 Cl s 34 0.411457 6 Cl s - 26 -0.405193 6 Cl s 6 0.312321 1 C s + 34 0.565311 6 Cl s 30 0.554588 6 Cl s + 26 -0.465337 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.077086D-01 - MO Center= -7.1D-03, 2.8D-01, 1.4D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.777660D-01 + MO Center= -5.1D-02, 4.7D-01, -1.0D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.591608 1 C s 34 -0.332457 6 Cl s - 30 -0.284315 6 Cl s 26 0.235902 6 Cl s - 1 -0.185613 1 C s 2 0.182760 1 C s + 6 0.600736 1 C s 2 0.246603 1 C s + 21 0.226210 4 H s 1 -0.205984 1 C s - Vector 11 Occ=2.000000D+00 E=-6.002621D-01 - MO Center= -1.5D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.987536D-01 + MO Center= -3.7D-01, 4.2D-01, -5.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.320732 1 C px 7 0.260348 1 C px - 21 0.218034 4 H s 23 -0.211599 5 H s - 5 -0.201614 1 C pz 9 -0.164902 1 C pz - 22 0.163198 4 H s 24 -0.159051 5 H s + 6 0.500034 1 C s 5 0.344552 1 C pz + 9 0.293326 1 C pz 3 -0.232593 1 C px + 21 -0.217649 4 H s 22 -0.214454 4 H s + 7 -0.195092 1 C px - Vector 12 Occ=2.000000D+00 E=-5.956297D-01 - MO Center= 5.8D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-3.684422D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.318002 1 C pz 9 0.283390 1 C pz - 19 0.230559 3 H s 3 0.187194 1 C px - 7 0.165720 1 C px + 36 0.491961 6 Cl py 32 0.466268 6 Cl py + 37 -0.303240 6 Cl pz 33 -0.287403 6 Cl pz + 28 -0.223129 6 Cl py - Vector 13 Occ=2.000000D+00 E=-4.853218D-01 - MO Center= 2.2D-01, -6.8D-01, 1.9D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.684246D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.481036 6 Cl py 36 0.371415 6 Cl py - 8 -0.236839 1 C py 4 -0.225811 1 C py - 28 -0.226661 6 Cl py + 35 0.406479 6 Cl px 31 0.385326 6 Cl px + 37 -0.380097 6 Cl pz 33 -0.360324 6 Cl pz + 27 -0.184387 6 Cl px 29 0.172422 6 Cl pz + 36 -0.172681 6 Cl py 32 -0.163689 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.337630D-01 - MO Center= 3.3D-01, -1.0D+00, 3.0D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.684224D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.498354 6 Cl pz 37 0.457118 6 Cl pz - 31 0.273838 6 Cl px 35 0.251122 6 Cl px - 29 -0.230931 6 Cl pz + 35 0.410772 6 Cl px 31 0.389402 6 Cl px + 37 0.321090 6 Cl pz 33 0.304383 6 Cl pz + 36 0.260155 6 Cl py 32 0.246629 6 Cl py + 27 -0.186337 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.325085D-01 - MO Center= 2.9D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.424396D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.501280 6 Cl px 35 0.460780 6 Cl px - 33 -0.288291 6 Cl pz 37 -0.264998 6 Cl pz - 27 -0.232235 6 Cl px + 24 0.489433 5 H s 7 -0.271777 1 C px + 9 -0.244837 1 C pz 20 -0.196865 3 H s + 3 -0.189507 1 C px 23 0.190193 5 H s + 8 -0.172575 1 C py 5 -0.169873 1 C pz - Vector 16 Occ=2.000000D+00 E=-3.484647D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.023130D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.597454 2 F px 12 0.474653 2 F px - 18 -0.238298 2 F pz 14 -0.189585 2 F pz + 17 0.514610 2 F py 13 0.397336 2 F py + 18 0.369132 2 F pz 14 0.285010 2 F pz + 16 0.156188 2 F px - Vector 17 Occ=2.000000D+00 E=-3.483779D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.023046D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.487404 2 F py 18 -0.400496 2 F pz - 13 0.388042 2 F py 14 -0.317420 2 F pz + 18 0.486907 2 F pz 14 0.375952 2 F pz + 16 -0.362071 2 F px 12 -0.279563 2 F px + 17 -0.239369 2 F py 13 -0.184822 2 F py - Vector 18 Occ=2.000000D+00 E=-3.295039D-01 - MO Center= 8.5D-01, 2.2D+00, 1.9D+00, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.023044D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.406014 2 F pz 17 0.380225 2 F py - 14 0.331560 2 F pz 20 -0.318114 3 H s - 6 0.308852 1 C s 13 0.309985 2 F py - 9 0.212752 1 C pz 16 0.185402 2 F px - 12 0.151485 2 F px + 16 0.519597 2 F px 12 0.401193 2 F px + 17 -0.321487 2 F py 13 -0.248227 2 F py + 18 0.228334 2 F pz 14 0.176301 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.663595D-01 - MO Center= 7.5D-02, -3.6D-02, 8.4D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-1.112011D-01 + MO Center= -1.1D-01, 1.9D+00, 2.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.880475 1 C py 6 -0.793437 1 C s - 36 0.765548 6 Cl py 34 0.470159 6 Cl s - 4 0.342829 1 C py 32 0.303644 6 Cl py - 7 -0.161086 1 C px 35 -0.157449 6 Cl px + 20 0.653542 3 H s 24 0.330270 5 H s + 19 0.301815 3 H s 6 -0.174166 1 C s - Vector 20 Occ=0.000000D+00 E= 3.092184D-01 - MO Center= -3.7D-01, 7.8D-01, -4.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.644954D-02 + MO Center= -8.8D-01, 4.0D-01, -1.0D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.957756 1 C s 24 -1.376522 5 H s - 22 -1.357766 4 H s 9 -0.644041 1 C pz - 7 -0.426586 1 C px 8 0.264043 1 C py - 20 -0.184584 3 H s 30 0.177273 6 Cl s + 24 0.542813 5 H s 7 0.378148 1 C px + 9 0.301878 1 C pz 8 0.279999 1 C py + 20 -0.268148 3 H s 3 0.263681 1 C px + 5 0.206788 1 C pz 4 0.191677 1 C py + 23 0.173062 5 H s - Vector 21 Occ=0.000000D+00 E= 3.440679D-01 - MO Center= -3.5D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.710656D-02 + MO Center= -3.1D-01, 4.3D-01, -6.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.518452 4 H s 24 -1.500508 5 H s - 7 -1.238303 1 C px 9 0.739743 1 C pz - 3 -0.244365 1 C px 8 -0.163386 1 C py + 8 0.607029 1 C py 4 0.364810 1 C py + 7 -0.328992 1 C px 3 -0.202329 1 C px - Vector 22 Occ=0.000000D+00 E= 4.632398D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.947989D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.060229 3 H s 9 -1.085875 1 C pz - 6 -0.919279 1 C s 7 -0.571296 1 C px - 8 -0.535371 1 C py 22 -0.315365 4 H s - 24 -0.314548 5 H s 15 -0.270727 2 F s - 5 -0.210752 1 C pz 18 0.208077 2 F pz + 22 1.883246 4 H s 6 -1.202308 1 C s + 9 0.828976 1 C pz 7 -0.600190 1 C px + 5 0.234265 1 C pz 3 -0.176379 1 C px + 8 -0.161838 1 C py - Vector 23 Occ=0.000000D+00 E= 7.303732D-01 - MO Center= 4.0D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.299533D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.717485 6 Cl s 30 1.696630 6 Cl s - 32 -0.504628 6 Cl py 26 -0.379444 6 Cl s - 36 0.304569 6 Cl py 8 -0.261431 1 C py - 28 0.152738 6 Cl py + 30 1.861647 6 Cl s 34 -1.716947 6 Cl s + 26 -0.444425 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.089977D-01 - MO Center= 3.1D-01, -1.0D+00, 2.6D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.657006D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.002618 6 Cl pz 37 -0.924846 6 Cl pz - 31 0.526331 6 Cl px 35 -0.480199 6 Cl px - 36 -0.324987 6 Cl py 32 0.306946 6 Cl py - 29 -0.289060 6 Cl pz 19 0.219280 3 H s - 9 -0.206576 1 C pz 5 0.156186 1 C pz + 32 0.993930 6 Cl py 36 -0.922915 6 Cl py + 33 -0.598453 6 Cl pz 37 0.555693 6 Cl pz + 31 -0.436198 6 Cl px 35 0.405034 6 Cl px + 28 -0.288491 6 Cl py 29 0.173703 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.096782D-01 - MO Center= 2.9D-01, -1.0D+00, 2.3D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.666827D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.007282 6 Cl px 35 -0.929907 6 Cl px - 33 -0.570713 6 Cl pz 37 0.527455 6 Cl pz - 27 -0.290443 6 Cl px 7 -0.247032 1 C px - 23 -0.196641 5 H s 21 0.194190 4 H s - 3 0.164098 1 C px 29 0.164556 6 Cl pz + 31 0.912662 6 Cl px 33 -0.845199 6 Cl pz + 35 -0.847860 6 Cl px 37 0.785186 6 Cl pz + 27 -0.264862 6 Cl px 29 0.245284 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.642281D-01 - MO Center= 2.1D-01, -7.3D-01, 1.6D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.666962D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.523032 6 Cl py 34 1.344908 6 Cl s - 8 1.000009 1 C py 32 -0.995777 6 Cl py - 30 -0.878439 6 Cl s 35 -0.368912 6 Cl px - 6 -0.352287 1 C s 4 -0.305874 1 C py - 37 -0.283043 6 Cl pz 28 0.276129 6 Cl py + 32 0.738355 6 Cl py 31 0.729806 6 Cl px + 33 0.693834 6 Cl pz 36 -0.685933 6 Cl py + 35 -0.677992 6 Cl px 37 -0.644574 6 Cl pz + 28 -0.214277 6 Cl py 27 -0.211795 6 Cl px + 29 -0.201356 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.544858D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.184695D-01 + MO Center= -4.2D-01, 3.9D-01, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.264166 1 C px 9 -0.728680 1 C pz - 3 -0.655544 1 C px 35 -0.556797 6 Cl px - 23 0.475210 5 H s 21 -0.467169 4 H s - 5 0.376801 1 C pz 31 0.350031 6 Cl px - 37 0.322612 6 Cl pz 33 -0.203005 6 Cl pz + 9 1.079616 1 C pz 7 -0.784676 1 C px + 5 -0.709125 1 C pz 21 0.526786 4 H s + 3 0.518274 1 C px 6 -0.325347 1 C s + 22 0.269472 4 H s 19 -0.153065 3 H s - Vector 28 Occ=0.000000D+00 E= 9.781729D-01 - MO Center= -1.1D-01, 3.6D-01, -1.3D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.229217D-01 + MO Center= -7.6D-02, 1.1D+00, -2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.343268 1 C pz 7 0.744799 1 C px - 5 -0.716121 1 C pz 37 -0.538381 6 Cl pz - 19 -0.437695 3 H s 3 -0.408136 1 C px - 33 0.324206 6 Cl pz 21 0.314069 4 H s - 23 0.302877 5 H s 35 -0.295503 6 Cl px + 4 0.855801 1 C py 8 -0.725414 1 C py + 19 0.665665 3 H s 20 -0.456300 3 H s + 7 -0.231987 1 C px 21 0.202573 4 H s + 5 0.178146 1 C pz 3 0.156582 1 C px center of mass -------------- - x = 0.77145851 y = 0.37484999 z = 1.33161482 + x = 1.93778249 y = 0.20813807 z = 3.24742355 moments of inertia (a.u.) ------------------ - 798.131484712407 -82.023346802743 -73.985627791602 - -82.023346802743 230.540606014895 -272.187554822196 - -73.985627791602 -272.187554822196 644.584208319689 + 5173.948005018860 12.326325164549 -239.741386057767 + 12.326325164549 676.308045172104 -661.053280619752 + -239.741386057767 -661.053280619752 4780.919319780333 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.32 2.00 1.96 5.91 1.10 2.97 0.89 2.48 + 1 C 6 6.10 1.99 0.48 0.98 1.41 1.24 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.21 0.05 0.16 + 4 H 1 0.72 0.48 0.25 + 5 H 1 0.96 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -153816,19 +105202,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.912374 0.000000 25.057160 - 1 0 1 0 -2.438784 0.000000 14.408161 - 1 0 0 1 -3.733023 0.000000 43.573447 + 1 1 0 0 -4.642570 0.000000 62.865592 + 1 0 1 0 -1.864011 0.000000 6.907405 + 1 0 0 1 -9.915103 0.000000 104.460338 - 2 2 0 0 -22.214415 0.000000 40.821966 - 2 1 1 0 -6.461121 0.000000 47.633158 - 2 1 0 1 -6.383283 0.000000 68.743469 - 2 0 2 0 -39.512346 0.000000 299.744341 - 2 0 1 1 -15.336652 0.000000 145.063055 - 2 0 0 2 -33.247230 0.000000 152.076847 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -34.653070 0.000000 201.780364 + 2 1 1 0 -13.471237 0.000000 2.054237 + 2 1 0 1 -25.023432 0.000000 331.030309 + 2 0 2 0 -206.703993 0.000000 2231.699560 + 2 0 1 1 -52.806300 0.000000 327.350316 + 2 0 0 2 -70.691068 0.000000 617.158086 NWChem Gradients Module ----------------------- @@ -153845,121 +105228,146 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.127135 1.277701 -0.005690 -0.001563 -0.001448 -0.003422 - 2 F 1.780455 4.565838 3.977423 0.002379 0.007648 0.006295 - 3 H 0.689268 2.312241 1.604289 0.000731 -0.002673 0.000031 - 4 H 0.731927 1.679369 -1.803784 0.000483 0.000122 -0.001130 - 5 H -2.158236 1.304025 -0.092139 -0.001329 -0.000172 -0.000049 - 6 Cl 0.619583 -2.332130 0.476612 -0.000701 -0.003476 -0.001725 + 1 C -0.559764 0.752992 -1.248783 0.043699 -0.010477 0.041022 + 2 F 2.695918 12.539373 6.471496 0.000025 0.000067 0.000062 + 3 H 0.622412 4.695267 1.472407 0.003785 0.017301 0.008067 + 4 H 0.654104 1.069285 -2.935616 0.003193 0.005658 -0.008869 + 5 H -4.016624 -0.351684 -3.873710 -0.050721 -0.012447 -0.040362 + 6 Cl 2.629472 -6.816339 3.473323 0.000018 -0.000102 0.000079 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.65246573430613 - neb: sum0a,sum0b,sum0,sum0_old= 1.9111191249096115E-002 1.5861780299357087E-002 1.5861780299357087E-002 1.9111191249096115E-002 1 T 0.10000000000000002 - neb: imax,Gmax= 114 4.2552247999569200E-002 + neb: final energy -595.09334155727720 + neb: sum0a,sum0b,sum0,sum0_old= 0.45024023621198367 0.33381348227634983 0.33381348227634983 0.45024023621198367 1 T 0.10000000000000002 + neb: imax,Gmax= 35 0.22847529751550610 - neb: Path Energy # 5 + neb: Path Energy # 3 neb: ---------------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.75884593118019 - neb: 3 -595.73798684069607 - neb: 4 -595.68701633051080 - neb: 5 -595.64506096869923 - neb: 6 -595.64043128521041 - neb: 7 -595.64715863315939 - neb: 8 -595.65166200958413 - neb: 9 -595.65246573430613 - neb: 10 -595.64653344787507 + neb: 1 -595.65115723259021 + neb: 2 -595.48382522599354 + neb: 3 -595.58286897209086 + neb: 4 -595.57434875006163 + neb: 5 -595.51156342534375 + neb: 6 -595.36819822014706 + neb: 7 -595.25327844533751 + neb: 8 -595.16148241131475 + neb: 9 -595.09334155727720 + neb: 10 -595.04783025341237 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.595E+03 * + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76264208007558 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 6 - energy= -595.75884593118019 -C -0.127450 1.212842 0.018857 -F -0.229557 2.626313 0.187329 -H 0.432096 0.934782 0.887555 -H 0.407087 0.937442 -0.885661 -H -1.093481 0.726132 -0.005364 -Cl 0.312509 -1.807520 0.158532 +energy= -595.483825 +C -0.257304 0.547860 -0.378464 +F -0.003971 2.307660 0.833122 +H 0.120944 1.106815 0.279605 +H 0.275003 0.516856 -1.227688 +H -1.172673 0.408847 -0.122332 +Cl 0.334749 -0.762837 0.380222 6 - energy= -595.73798684069607 -C -0.113257 1.185010 0.028115 -F -0.077636 2.629760 0.456740 -H 0.427693 0.919287 0.888040 -H 0.397640 0.943589 -0.912536 -H -1.114743 0.729915 -0.021196 -Cl 0.328912 -1.675815 0.188292 +energy= -595.582869 +C -0.322099 0.534559 -0.625214 +F 0.243939 2.508572 1.444075 +H -0.085788 1.384721 -0.045940 +H 0.431142 0.501653 -1.334313 +H -1.198657 0.376334 -0.070974 +Cl 0.402816 -0.962721 0.638684 6 - energy= -595.68701633051080 -C -0.104023 1.057804 0.017274 -F 0.059413 2.677331 0.700674 -H 0.430413 0.983507 0.904242 -H 0.408472 0.925870 -0.933748 -H -1.134565 0.711227 -0.024670 -Cl 0.319132 -1.601767 0.182230 +energy= -595.574349 +C -0.309976 0.516295 -0.594583 +F 0.575114 3.216753 1.772365 +H -0.143745 1.462780 0.049290 +H 0.411002 0.515071 -1.413197 +H -1.402660 0.364473 -0.399118 +Cl 0.524033 -1.402869 0.793573 6 - energy= -595.64506096869923 -C -0.089776 0.891493 0.001182 -F 0.178636 2.733080 0.918071 -H 0.415242 1.079366 0.900009 -H 0.414006 0.912509 -0.947631 -H -1.146276 0.697819 -0.028399 -Cl 0.308415 -1.527859 0.175640 +energy= -595.511563 +C -0.285798 0.490991 -0.552826 +F 0.547660 3.961015 1.850384 +H -0.016744 1.570618 0.213284 +H 0.397264 0.520604 -1.424389 +H -1.425387 0.202804 -1.015426 +Cl 0.530187 -1.626723 0.787192 6 - energy= -595.64043128521041 -C -0.073244 0.750698 -0.004321 -F 0.324007 2.738262 1.166363 -H 0.392521 1.169939 0.882359 -H 0.412133 0.903527 -0.951315 -H -1.146664 0.691498 -0.031990 -Cl 0.297513 -1.431214 0.169168 +energy= -595.368198 +C -0.324418 0.478753 -0.634388 +F 0.839308 4.558019 2.187967 +H 0.113139 1.785898 0.318693 +H 0.401667 0.522759 -1.433468 +H -1.614259 -0.023604 -1.230321 +Cl 0.809379 -2.139935 0.926788 6 - energy= -595.64715863315939 -C -0.068158 0.686901 -0.003965 -F 0.513478 2.672620 1.457378 -H 0.378378 1.216060 0.866827 -H 0.401690 0.892264 -0.951583 -H -1.145930 0.688283 -0.034423 -Cl 0.288162 -1.349418 0.177744 +energy= -595.253278 +C -0.309792 0.430587 -0.652003 +F 1.021891 5.213166 2.605157 +H 0.191258 1.990085 0.490381 +H 0.401361 0.521975 -1.440708 +H -1.778789 -0.037784 -1.491754 +Cl 1.059086 -2.633175 1.296164 6 - energy= -595.65166200958413 -C -0.065962 0.670584 -0.002227 -F 0.724945 2.555393 1.772593 -H 0.371844 1.225362 0.859105 -H 0.394625 0.890007 -0.951030 -H -1.142393 0.687455 -0.040879 -Cl 0.297712 -1.287579 0.203785 +energy= -595.161482 +C -0.304575 0.414219 -0.657665 +F 1.235407 5.870875 3.035673 +H 0.263141 2.214676 0.637575 +H 0.374079 0.546313 -1.494352 +H -1.955218 -0.098982 -1.777761 +Cl 1.266021 -3.121094 1.652011 6 - energy= -595.65246573430613 -C -0.067277 0.676130 -0.003011 -F 0.942176 2.416136 2.104761 -H 0.364745 1.223585 0.848953 -H 0.387319 0.888683 -0.954521 -H -1.142089 0.690060 -0.048758 -Cl 0.327869 -1.234110 0.252212 +energy= -595.093342 +C -0.296214 0.398466 -0.660827 +F 1.426618 6.635548 3.424567 +H 0.329366 2.484627 0.779164 +H 0.346137 0.565841 -1.553461 +H -2.125505 -0.186103 -2.049878 +Cl 1.391456 -3.607050 1.838003 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 NEB Method @@ -153968,6 +105376,7 @@ Cl 0.362171 -1.189840 0.319491 nbeads = 10 nhist = 10 natoms = 6 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+01 @@ -153975,476 +105384,66 @@ Cl 0.362171 -1.189840 0.319491 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 5 -595.677792 -595.645061 -595.762642 -595.640431 0.04255 0.00939 0.00473 0.01433 337.2 +@neb 3 -595.367433 -595.511563 -595.651157 -595.047830 0.22848 0.04306 0.01348 0.00123 342.8 - it,converged= 5 F - neb: iteration # 6 + it,converged= 3 F + neb: iteration # 4 neb: using fixed point - neb: ||,= 7.6315643383400661E-002 9.3912160455751778E-002 + neb: ||,= 0.28177539372386207 1.4191108295376686 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.23838285 2.29195194 0.04005082 2.000 - 2 -0.43378664 4.96320044 0.35458755 1.720 - 3 0.81855040 1.75605960 1.67793049 1.300 - 4 0.76888589 1.77879037 -1.67132124 1.300 - 5 -2.06547845 1.37897069 -0.00822652 1.300 - 6 0.59201275 -3.41505350 0.30130009 2.050 + 1 -0.47977356 1.01000543 -0.72379140 2.000 + 2 -0.02257207 4.39739408 1.57097702 1.720 + 3 0.24309297 2.12229496 0.54752829 1.300 + 4 0.51142984 0.99177406 -2.35569382 1.300 + 5 -2.25815477 0.79048174 -0.24376619 1.300 + 6 0.66405120 -1.53346992 0.74223951 2.050 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- - 1 ( 20, 174 ) 174 - 2 ( 23, 359 ) 359 - 3 ( 10, 130 ) 130 - 4 ( 10, 145 ) 145 - 5 ( 14, 139 ) 139 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.175 angstrom**2 - molecular volume = 55.664 angstrom**3 + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.188 angstrom**2 + molecular volume = 55.839 angstrom**3 G(cav/disp) = 1.311 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 337.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 337.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.681D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7591734319 8.30D-03 3.06D-03 331.0 - 2 -595.7591767601 7.75D-05 2.53D-05 331.1 - 3 -595.7591769447 6.10D-06 2.36D-06 331.1 - 4 -595.7591768380 4.34D-07 1.72D-07 331.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7591768380 - (electrostatic) solvation energy = 595.7591768380 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.759176837971 - One-electron energy = -1003.195326545353 - Two-electron energy = 319.031029257084 - Nuclear repulsion energy = 81.862653042873 - COSMO energy = 6.542467407424 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1073 - 3 -11.2213 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8239 - 8 -1.5348 - 9 -0.9473 - 10 -0.9245 - 11 -0.6615 - 12 -0.6533 - 13 -0.6195 - 14 -0.5050 - 15 -0.5032 - 16 -0.3625 - 17 -0.3623 - 18 -0.3590 - 19 0.3030 - 20 0.3467 - 21 0.3648 - 22 0.3841 - 23 0.7440 - 24 0.8676 - 25 0.8729 - 26 0.8826 - 27 0.9574 - 28 0.9601 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.473035D-01 - MO Center= 1.9D-01, -9.6D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.473576 6 Cl s 30 0.469684 6 Cl s - 26 -0.392953 6 Cl s 6 0.291524 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.244893D-01 - MO Center= -2.5D-03, 4.2D-01, 7.3D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.492118 1 C s 34 -0.309206 6 Cl s - 30 -0.293778 6 Cl s 26 0.248812 6 Cl s - 15 -0.241635 2 F s 2 0.180861 1 C s - 1 -0.170573 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.614659D-01 - MO Center= -1.8D-01, 1.9D+00, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.324545 2 F pz 14 0.301728 2 F pz - 16 0.237467 2 F px 5 0.219816 1 C pz - 12 0.220295 2 F px 9 0.205740 1 C pz - - Vector 12 Occ=2.000000D+00 E=-6.533154D-01 - MO Center= -2.0D-01, 2.0D+00, 5.0D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.350050 2 F px 12 0.324783 2 F px - 18 -0.239604 2 F pz 14 -0.222086 2 F pz - 7 0.214090 1 C px 3 0.209290 1 C px - - Vector 13 Occ=2.000000D+00 E=-6.194968D-01 - MO Center= -1.8D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.471384 2 F py 13 0.397638 2 F py - 4 -0.267589 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.050145D-01 - MO Center= -2.3D-01, 1.7D+00, 2.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.392484 2 F px 12 0.329483 2 F px - 3 -0.270367 1 C px 24 0.209995 5 H s - 18 0.203537 2 F pz 19 -0.197691 3 H s - 23 0.193562 5 H s 20 -0.190500 3 H s - 14 0.171440 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.032358D-01 - MO Center= -7.3D-02, 1.7D+00, -5.2D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.379209 2 F pz 14 0.318153 2 F pz - 5 -0.269375 1 C pz 22 0.246977 4 H s - 21 0.226036 4 H s 16 -0.191914 2 F px - 12 -0.160667 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.624909D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.574427 6 Cl pz 33 0.543638 6 Cl pz - 29 -0.260232 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623453D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.575683 6 Cl px 31 0.545160 6 Cl px - 27 -0.260925 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589524D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574962 6 Cl py 32 0.552082 6 Cl py - 28 -0.263402 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.029851D-01 - MO Center= -4.9D-02, 9.9D-01, 7.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.854455 1 C s 20 -1.137025 3 H s - 22 -0.971703 4 H s 24 -0.957438 5 H s - 8 -0.894131 1 C py 15 0.272946 2 F s - 4 -0.212091 1 C py 7 0.162800 1 C px - 17 -0.150077 2 F py - - Vector 20 Occ=0.000000D+00 E= 3.467146D-01 - MO Center= -1.7D-01, 1.0D+00, -2.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.066541 1 C s 22 -1.043710 4 H s - 24 -0.866526 5 H s 9 -0.836684 1 C pz - 20 0.779990 3 H s 7 -0.451013 1 C px - 15 -0.421758 2 F s 8 0.390145 1 C py - 17 0.352693 2 F py 5 -0.184122 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.648337D-01 - MO Center= -4.0D-01, 8.4D-01, -3.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.536906 5 H s 22 1.406581 4 H s - 7 -1.200619 1 C px 9 0.651703 1 C pz - 3 -0.282691 1 C px 5 0.155043 1 C pz - 16 0.152832 2 F px - - Vector 22 Occ=0.000000D+00 E= 3.840921D-01 - MO Center= 2.4D-01, 1.1D+00, 6.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.577377 3 H s 9 -0.940160 1 C pz - 6 -0.876661 1 C s 8 -0.588036 1 C py - 15 0.506434 2 F s 7 -0.503355 1 C px - 24 -0.425602 5 H s 17 -0.397260 2 F py - 22 -0.368850 4 H s 5 -0.205140 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.439805D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743819 6 Cl s 34 -1.608073 6 Cl s - 26 -0.416330 6 Cl s 6 -0.400332 1 C s - 4 -0.262608 1 C py 32 -0.196072 6 Cl py - 20 0.187361 3 H s 36 0.176705 6 Cl py - 8 0.150893 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.676375D-01 - MO Center= 2.6D-01, -1.4D+00, 1.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.839018 6 Cl px 33 -0.798696 6 Cl pz - 35 -0.774929 6 Cl px 37 0.737435 6 Cl pz - 7 -0.378769 1 C px 9 0.361423 1 C pz - 21 0.249775 4 H s 27 -0.243901 6 Cl px - 29 0.232199 6 Cl pz 23 -0.176962 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.729002D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.826885 6 Cl pz 31 0.818527 6 Cl px - 37 -0.766927 6 Cl pz 35 -0.757959 6 Cl px - 9 -0.355907 1 C pz 7 -0.327457 1 C px - 29 -0.240100 6 Cl pz 27 -0.237753 6 Cl px - 23 -0.198904 5 H s 8 -0.173022 1 C py - - Vector 26 Occ=0.000000D+00 E= 8.826294D-01 - MO Center= 1.9D-01, -9.8D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.020604 6 Cl py 36 -0.918276 6 Cl py - 4 -0.498823 1 C py 8 0.374092 1 C py - 6 -0.337843 1 C s 28 -0.298151 6 Cl py - 33 0.260711 6 Cl pz 37 -0.246534 6 Cl pz - 20 0.226415 3 H s 19 0.183167 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.574455D-01 - MO Center= -1.5D-01, 1.0D+00, -9.4D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.202104 1 C pz 7 0.787857 1 C px - 5 -0.637234 1 C pz 19 -0.518161 3 H s - 3 -0.419365 1 C px 33 0.313705 6 Cl pz - 37 -0.315117 6 Cl pz 23 0.298637 5 H s - 21 0.247494 4 H s 31 0.188680 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.600929D-01 - MO Center= -4.5D-02, 9.1D-01, 1.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.117250 1 C px 9 -0.727225 1 C pz - 3 -0.615883 1 C px 21 -0.472750 4 H s - 23 0.446079 5 H s 5 0.405538 1 C pz - 35 -0.356819 6 Cl px 31 0.354637 6 Cl px - 33 -0.243091 6 Cl pz 37 0.244233 6 Cl pz - - - center of mass - -------------- - x = 0.13216814 y = 0.10621817 z = 0.25730551 - - moments of inertia (a.u.) - ------------------ - 952.960702716699 119.169783171560 -0.960724948582 - 119.169783171560 27.545825824100 3.368369877933 - -0.960724948582 3.368369877933 967.171311061431 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.03 - 3 H 1 0.78 0.49 0.28 - 4 H 1 0.79 0.49 0.31 - 5 H 1 0.79 0.49 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.496689 0.000000 4.251798 - 1 0 1 0 2.238747 0.000000 5.278427 - 1 0 0 1 -0.420111 0.000000 8.552077 - - 2 2 0 0 -20.558234 0.000000 13.520052 - 2 1 1 0 2.774501 0.000000 -57.067865 - 2 1 0 1 -0.068267 0.000000 1.696134 - 2 0 2 0 -40.245360 0.000000 459.631927 - 2 0 1 1 0.406932 0.000000 -1.140210 - 2 0 0 2 -20.245742 0.000000 8.293338 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.238383 2.291952 0.040051 -0.007318 -0.002811 -0.007079 - 2 F -0.433787 4.963200 0.354588 0.008994 -0.000017 0.014457 - 3 H 0.818550 1.756060 1.677930 -0.000762 0.013784 0.000655 - 4 H 0.768886 1.778790 -1.671321 0.000290 -0.009794 -0.004816 - 5 H -2.065478 1.378971 -0.008227 -0.000527 -0.008221 -0.003589 - 6 Cl 0.592013 -3.415053 0.301300 -0.000676 0.007059 0.000372 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75917683797093 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -154453,31 +105452,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.21037857 2.24170909 0.06298749 2.000 - 2 -0.14429971 4.96356149 0.86537115 1.720 - 3 0.81439003 1.72100403 1.68085968 1.300 - 4 0.75137906 1.79455406 -1.71710605 1.300 - 5 -2.10307067 1.39105979 -0.03509633 1.300 - 6 0.62115323 -3.16744593 0.35433651 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 17, 169 ) 169 - 2 ( 24, 368 ) 368 - 3 ( 10, 121 ) 121 - 4 ( 9, 146 ) 146 - 5 ( 14, 143 ) 143 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 89.595 angstrom**2 - molecular volume = 55.249 angstrom**3 - G(cav/disp) = 1.308 kcal/mol ...... end of -cosmo- initialization ...... @@ -154513,7 +105487,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 338.1s + Forming initial guess at 343.3s Loading old vectors from job with title : @@ -154521,454 +105495,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 338.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.908D+04 #integrals = 1.733D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7394408361 1.73D-02 4.34D-03 331.8 - 2 -595.7394618873 1.94D-04 6.99D-05 331.9 - 3 -595.7394620939 1.29D-05 5.81D-06 331.9 - 4 -595.7394622473 1.54D-06 6.12D-07 332.0 - 5 -595.7394621862 8.07D-07 2.45D-07 332.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7394621862 - (electrostatic) solvation energy = 595.7394621862 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.739462186190 - One-electron energy = -1005.021989889327 - Two-electron energy = 320.053682802803 - Nuclear repulsion energy = 82.630686432987 - COSMO energy = 6.598158467347 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9719 - 2 -26.0910 - 3 -11.2255 - 4 -10.3609 - 5 -7.8238 - 6 -7.8237 - 7 -7.8237 - 8 -1.5033 - 9 -0.9509 - 10 -0.9199 - 11 -0.6536 - 12 -0.6297 - 13 -0.5886 - 14 -0.5055 - 15 -0.5027 - 16 -0.3627 - 17 -0.3625 - 18 -0.3572 - 19 0.2913 - 20 0.3126 - 21 0.3584 - 22 0.3888 - 23 0.7442 - 24 0.8653 - 25 0.8751 - 26 0.8992 - 27 0.9586 - 28 0.9690 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.508708D-01 - MO Center= 2.1D-01, -8.4D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.464706 6 Cl s 34 0.466588 6 Cl s - 26 -0.388524 6 Cl s 6 0.300669 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.198794D-01 - MO Center= 3.3D-02, 3.8D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.497643 1 C s 34 -0.321010 6 Cl s - 30 -0.300451 6 Cl s 26 0.255465 6 Cl s - 15 -0.220551 2 F s 2 0.180723 1 C s - 1 -0.171001 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.536475D-01 - MO Center= -8.4D-02, 1.8D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.255732 1 C pz 18 0.247457 2 F pz - 14 0.230466 2 F pz 17 -0.224945 2 F py - 9 0.213231 1 C pz 13 -0.200501 2 F py - 16 0.174668 2 F px 12 0.161275 2 F px - 19 0.157049 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.297228D-01 - MO Center= -1.3D-01, 1.9D+00, 1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.359909 2 F px 12 0.330704 2 F px - 7 0.236197 1 C px 3 0.226102 1 C px - 18 -0.203301 2 F pz 14 -0.186905 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.886429D-01 - MO Center= -6.6D-02, 2.2D+00, 3.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.377398 2 F py 18 0.317257 2 F pz - 13 0.314738 2 F py 14 0.273667 2 F pz - 4 -0.240446 1 C py 8 -0.164266 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.054870D-01 - MO Center= -1.6D-01, 1.7D+00, 6.0D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.364787 2 F px 12 0.307577 2 F px - 3 -0.243985 1 C px 18 -0.239328 2 F pz - 22 -0.220610 4 H s 24 0.210833 5 H s - 14 -0.202044 2 F pz 21 -0.195920 4 H s - 23 0.187848 5 H s 5 0.161600 1 C pz - - Vector 15 Occ=2.000000D+00 E=-5.027057D-01 - MO Center= -8.4D-03, 1.8D+00, 3.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.316139 2 F pz 14 0.269123 2 F pz - 16 0.252100 2 F px 17 -0.247176 2 F py - 5 -0.228282 1 C pz 19 -0.221478 3 H s - 12 0.213382 2 F px 13 -0.203974 2 F py - 20 -0.178001 3 H s 3 -0.166162 1 C px - - Vector 16 Occ=2.000000D+00 E=-3.627342D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.548923 6 Cl pz 33 0.519291 6 Cl pz - 29 -0.248606 6 Cl pz 35 0.180220 6 Cl px - 31 0.170587 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.625062D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.553162 6 Cl px 31 0.523384 6 Cl px - 27 -0.250536 6 Cl px 37 -0.176462 6 Cl pz - 33 -0.166876 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.572172D-01 - MO Center= 3.2D-01, -1.6D+00, 2.0D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572809 6 Cl py 32 0.547672 6 Cl py - 28 -0.261329 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.912719D-01 - MO Center= 2.3D-03, 1.3D+00, 2.6D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.121129 3 H s 8 0.948055 1 C py - 6 -0.847768 1 C s 15 -0.434254 2 F s - 17 0.342059 2 F py 4 0.323830 1 C py - 24 0.324695 5 H s 22 0.291406 4 H s - 9 -0.288758 1 C pz 7 -0.285847 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.126173D-01 - MO Center= -3.3D-01, 8.7D-01, -4.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.972848 1 C s 22 -1.244895 4 H s - 24 -1.234595 5 H s 9 -0.475959 1 C pz - 20 -0.261995 3 H s 7 -0.259381 1 C px - 17 0.201268 2 F py 15 -0.172868 2 F s - 30 0.171119 6 Cl s 1 -0.166973 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.583693D-01 - MO Center= -3.4D-01, 8.7D-01, -4.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.442183 5 H s 22 1.417937 4 H s - 7 -1.164209 1 C px 9 0.635971 1 C pz - 3 -0.283205 1 C px 8 -0.158072 1 C py - 5 0.156386 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.888196D-01 - MO Center= 3.0D-01, 9.9D-01, 6.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.848333 3 H s 9 -1.202985 1 C pz - 6 -0.757710 1 C s 7 -0.603629 1 C px - 22 -0.606173 4 H s 24 -0.513721 5 H s - 8 -0.384094 1 C py 15 0.377883 2 F s - 17 -0.321404 2 F py 5 -0.246343 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.441693D-01 - MO Center= 3.1D-01, -1.6D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.737867 6 Cl s 34 -1.597313 6 Cl s - 26 -0.416107 6 Cl s 6 -0.351052 1 C s - 4 -0.254612 1 C py 32 -0.228269 6 Cl py - 36 0.213727 6 Cl py 20 0.199333 3 H s - 8 0.173857 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.653251D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.936363 6 Cl px 35 -0.860606 6 Cl px - 33 -0.661443 6 Cl pz 37 0.607948 6 Cl pz - 7 -0.422748 1 C px 9 0.311460 1 C pz - 27 -0.272523 6 Cl px 21 0.245537 4 H s - 23 -0.212716 5 H s 29 0.192511 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.750614D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.955980 6 Cl pz 37 -0.888065 6 Cl pz - 31 0.686313 6 Cl px 35 -0.636201 6 Cl px - 9 -0.490103 1 C pz 7 -0.321392 1 C px - 29 -0.277490 6 Cl pz 20 0.257544 3 H s - 27 -0.199291 6 Cl px 19 0.195429 3 H s - - Vector 26 Occ=0.000000D+00 E= 8.992472D-01 - MO Center= 2.2D-01, -9.5D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.064824 6 Cl py 36 -0.957882 6 Cl py - 4 -0.470455 1 C py 8 0.357991 1 C py - 28 -0.310563 6 Cl py 6 -0.282376 1 C s - 20 0.223069 3 H s 19 0.171682 3 H s - 33 0.154851 6 Cl pz 37 -0.151820 6 Cl pz - - Vector 27 Occ=0.000000D+00 E= 9.586337D-01 - MO Center= -1.4D-01, 9.5D-01, -9.0D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.260617 1 C pz 7 0.802973 1 C px - 5 -0.639361 1 C pz 19 -0.490924 3 H s - 3 -0.430434 1 C px 37 -0.335543 6 Cl pz - 33 0.328951 6 Cl pz 23 0.296394 5 H s - 21 0.250366 4 H s 20 -0.209206 3 H s - - Vector 28 Occ=0.000000D+00 E= 9.690239D-01 - MO Center= -2.0D-02, 8.5D-01, 1.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.062312 1 C px 9 -0.714982 1 C pz - 3 -0.613914 1 C px 21 -0.472458 4 H s - 23 0.440856 5 H s 5 0.403966 1 C pz - 35 -0.400278 6 Cl px 31 0.388889 6 Cl px - 37 0.262023 6 Cl pz 33 -0.255359 6 Cl pz - - - center of mass - -------------- - x = 0.23066146 y = 0.22297644 z = 0.42781630 - - moments of inertia (a.u.) - ------------------ - 895.807191511260 91.792099055127 1.489223972627 - 91.792099055127 28.301465827195 -37.231075969784 - 1.489223972627 -37.231075969784 900.391872006347 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.23 1.99 0.38 1.51 1.05 1.30 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 - 3 H 1 0.76 0.50 0.26 - 4 H 1 0.78 0.48 0.31 - 5 H 1 0.79 0.47 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.627388 0.000000 7.461334 - 1 0 1 0 1.897078 0.000000 9.182345 - 1 0 0 1 -0.687584 0.000000 14.118643 - - 2 2 0 0 -20.505735 0.000000 12.662797 - 2 1 1 0 2.253452 0.000000 -42.898325 - 2 1 0 1 -0.086502 0.000000 2.690779 - 2 0 2 0 -39.366061 0.000000 430.557502 - 2 0 1 1 -0.526312 0.000000 20.187800 - 2 0 0 2 -20.420403 0.000000 14.673008 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.210379 2.241709 0.062987 -0.001953 -0.025907 -0.014424 - 2 F -0.144300 4.963561 0.865371 0.019011 0.016492 0.037333 - 3 H 0.814390 1.721004 1.680860 -0.007000 0.035520 -0.002761 - 4 H 0.751379 1.794554 -1.717106 0.001364 -0.018989 -0.013440 - 5 H -2.103071 1.391060 -0.035096 -0.010310 -0.020390 -0.007753 - 6 Cl 0.621153 -3.167446 0.354337 -0.001113 0.013275 0.001046 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.73946218618983 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.19161039 2.00116980 0.04170561 2.000 - 2 0.12037483 5.05032793 1.33521857 1.720 - 3 0.81798532 1.84863992 1.71422317 1.300 - 4 0.77249766 1.75878585 -1.75776603 1.300 - 5 -2.14026708 1.35378632 -0.04138708 1.300 - 6 0.60157383 -3.02246818 0.34169446 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 165 ) 165 - 2 ( 24, 384 ) 384 - 3 ( 8, 106 ) 106 - 4 ( 10, 152 ) 152 - 5 ( 14, 145 ) 145 - 6 ( 28, 490 ) 490 - number of -cosmo- surface points = 103 - molecular surface = 89.070 angstrom**2 - molecular volume = 54.852 angstrom**3 - G(cav/disp) = 1.305 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 339.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 339.0s + Starting SCF solution at 343.3s @@ -154982,1623 +105509,286 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.939D+04 #integrals = 1.752D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6878256041 1.11D-02 4.36D-03 332.7 - 2 -595.6878384231 2.05D-04 1.02D-04 332.8 - 3 -595.6878385442 3.46D-05 1.32D-05 332.8 - 4 -595.6878387703 3.63D-06 1.38D-06 332.9 - 5 -595.6878388213 1.47D-06 5.42D-07 333.0 - 6 -595.6878387228 6.54D-07 2.51D-07 333.0 + 1 -595.5226338197 1.77D-01 5.00D-02 343.4 + 2 -595.5238045625 8.43D-03 3.59D-03 343.5 + 3 -595.5238138765 6.86D-04 5.00D-04 343.6 + 4 -595.5238139837 1.17D-04 8.71D-05 343.9 + 5 -595.5238139868 1.98D-05 1.47D-05 344.1 + 6 -595.5238139806 3.35D-06 2.50D-06 344.3 + 7 -595.5238139891 5.75D-07 4.09D-07 344.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6878387228 - (electrostatic) solvation energy = 595.6878387228 (******** kcal/mol) + sol phase energy = -595.5238139891 + (electrostatic) solvation energy = 595.5238139891 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.687838722842 - One-electron energy = -1002.886400507842 - Two-electron energy = 319.236881762228 - Nuclear repulsion energy = 81.372425202546 - COSMO energy = 6.589254820226 + Total SCF energy = -595.523813989131 + One-electron energy = -1044.609102258992 + Two-electron energy = 340.165705640117 + Nuclear repulsion energy = 101.987253486856 + COSMO energy = 6.932329142887 - Time for solution = 0.5s + Time for solution = 1.1s Final eigenvalues ----------------- 1 - 1 -103.9775 - 2 -26.0241 - 3 -11.2416 - 4 -10.3666 - 5 -7.8295 - 6 -7.8292 - 7 -7.8292 - 8 -1.4166 - 9 -0.9626 - 10 -0.9207 - 11 -0.6393 - 12 -0.6011 - 13 -0.5063 - 14 -0.4983 - 15 -0.4729 - 16 -0.3673 - 17 -0.3669 - 18 -0.3564 - 19 0.2013 - 20 0.3007 - 21 0.3516 - 22 0.3715 - 23 0.7422 - 24 0.8561 - 25 0.8628 - 26 0.9198 - 27 0.9572 - 28 0.9605 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.416645D+00 - MO Center= 6.0D-02, 2.6D+00, 6.8D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.797270 2 F s 10 -0.249762 2 F s - 11 0.237444 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.626114D-01 - MO Center= 1.7D-01, -6.5D-01, 1.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.443410 6 Cl s 34 0.435604 6 Cl s - 26 -0.368592 6 Cl s 6 0.341931 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.207011D-01 - MO Center= 6.1D-02, 1.0D-01, 9.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.488350 1 C s 34 -0.361627 6 Cl s - 30 -0.332496 6 Cl s 26 0.283925 6 Cl s - 2 0.182166 1 C s 1 -0.168432 1 C s - 15 -0.155647 2 F s - - Vector 11 Occ=2.000000D+00 E=-6.392580D-01 - MO Center= -1.4D-02, 1.3D+00, 2.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.315125 1 C pz 9 0.233261 1 C pz - 19 0.222218 3 H s 17 -0.207372 2 F py - 13 -0.183899 2 F py 3 0.181601 1 C px - 20 0.150585 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.011443D-01 - MO Center= -1.7D-01, 1.2D+00, -6.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.314866 1 C px 7 0.265871 1 C px - 21 0.205605 4 H s 23 -0.204852 5 H s - 5 -0.185961 1 C pz 16 0.176219 2 F px - 12 0.161126 2 F px 9 -0.157346 1 C pz - - Vector 13 Occ=2.000000D+00 E=-5.062983D-01 - MO Center= 4.8D-02, 2.4D+00, 6.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.490990 2 F pz 14 0.418024 2 F pz - 16 0.265249 2 F px 12 0.226226 2 F px - 8 -0.160779 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.983347D-01 - MO Center= 1.4D-02, 2.4D+00, 5.6D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.502128 2 F px 12 0.427429 2 F px - 18 -0.284009 2 F pz 14 -0.241647 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.729040D-01 - MO Center= 7.9D-02, 1.9D+00, 5.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.478844 2 F py 13 0.398024 2 F py - 8 -0.174113 1 C py 5 0.155564 1 C pz - 4 -0.150967 1 C py 19 0.150566 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.673217D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.518330 6 Cl pz 33 0.493147 6 Cl pz - 35 0.257711 6 Cl px 31 0.245038 6 Cl px - 29 -0.235788 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.669032D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.519330 6 Cl px 31 0.494533 6 Cl px - 37 -0.253479 6 Cl pz 33 -0.241377 6 Cl pz - 27 -0.236375 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.563535D-01 - MO Center= 3.0D-01, -1.2D+00, 2.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.563845 6 Cl py 32 0.530119 6 Cl py - 28 -0.253349 6 Cl py 17 -0.179633 2 F py - - Vector 19 Occ=0.000000D+00 E= 2.013436D-01 - MO Center= -8.6D-02, 1.4D+00, 1.2D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.713671 1 C py 4 0.412860 1 C py - 17 0.362404 2 F py 15 -0.310445 2 F s - 20 0.256113 3 H s 13 0.228691 2 F py - 18 0.202258 2 F pz 7 -0.160240 1 C px - 36 0.152345 6 Cl py - - Vector 20 Occ=0.000000D+00 E= 3.007053D-01 - MO Center= -2.3D-01, 8.2D-01, -2.6D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.160368 1 C s 22 -1.209345 4 H s - 24 -1.214142 5 H s 20 -0.764409 3 H s - 8 -0.349358 1 C py 9 -0.246670 1 C pz - 1 -0.161743 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.516068D-01 - MO Center= -3.4D-01, 8.3D-01, -4.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.471353 4 H s 24 -1.465872 5 H s - 7 -1.174076 1 C px 9 0.695895 1 C pz - 3 -0.270278 1 C px 5 0.160299 1 C pz - 8 -0.158372 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.715056D-01 - MO Center= 3.2D-01, 9.5D-01, 7.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.089304 3 H s 9 -1.331781 1 C pz - 7 -0.764764 1 C px 24 -0.707352 5 H s - 22 -0.698474 4 H s 6 -0.546068 1 C s - 5 -0.237290 1 C pz 8 -0.182691 1 C py - - Vector 23 Occ=0.000000D+00 E= 7.421669D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746630 6 Cl s 34 -1.599199 6 Cl s - 26 -0.419140 6 Cl s 6 -0.275297 1 C s - 32 -0.263835 6 Cl py 36 0.254923 6 Cl py - 4 -0.205796 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.561247D-01 - MO Center= 2.4D-01, -1.0D+00, 1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.879013 6 Cl px 35 -0.798065 6 Cl px - 33 -0.668239 6 Cl pz 37 0.607075 6 Cl pz - 7 -0.489767 1 C px 9 0.391996 1 C pz - 21 0.278084 4 H s 27 -0.256480 6 Cl px - 23 -0.236485 5 H s 3 0.217203 1 C px - - Vector 25 Occ=0.000000D+00 E= 8.627952D-01 - MO Center= 2.2D-01, -1.1D+00, 8.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.902360 6 Cl pz 37 -0.826724 6 Cl pz - 31 0.668166 6 Cl px 9 -0.618539 1 C pz - 35 -0.612430 6 Cl px 7 -0.440281 1 C px - 20 0.302138 3 H s 29 -0.262738 6 Cl pz - 19 0.259904 3 H s 5 0.208132 1 C pz - - Vector 26 Occ=0.000000D+00 E= 9.197715D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.135261 6 Cl py 36 -1.058886 6 Cl py - 28 -0.328073 6 Cl py 4 -0.279333 1 C py - 6 -0.218891 1 C s 19 0.208834 3 H s - 21 0.190844 4 H s 23 0.189239 5 H s - 30 0.189849 6 Cl s 31 -0.182594 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.571982D-01 - MO Center= -6.0D-02, 6.3D-01, -1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.043501 1 C pz 7 1.029074 1 C px - 3 -0.553558 1 C px 5 -0.511679 1 C pz - 19 -0.399474 3 H s 23 0.389669 5 H s - 35 -0.379780 6 Cl px 31 0.366958 6 Cl px - 37 -0.364046 6 Cl pz 33 0.348795 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.605120D-01 - MO Center= -4.2D-02, 5.7D-01, 1.7D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.976295 1 C pz 7 -0.840734 1 C px - 5 -0.524427 1 C pz 21 0.495224 4 H s - 3 0.476292 1 C px 35 0.421097 6 Cl px - 37 -0.421578 6 Cl pz 33 0.402790 6 Cl pz - 31 -0.399694 6 Cl px 23 -0.337106 5 H s - - - center of mass - -------------- - x = 0.29670457 y = 0.27931269 z = 0.54689310 - - moments of inertia (a.u.) - ------------------ - 878.520479363850 62.377627303982 0.915210223889 - 62.377627303982 36.606418567715 -82.481784239719 - 0.915210223889 -82.481784239719 868.293303255638 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.45 1.10 1.38 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.10 - 3 H 1 0.71 0.49 0.22 - 4 H 1 0.75 0.47 0.28 - 5 H 1 0.75 0.47 0.28 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.734551 0.000000 9.610682 - 1 0 1 0 1.213589 0.000000 11.039223 - 1 0 0 1 -1.016580 0.000000 17.991077 - - 2 2 0 0 -20.164310 0.000000 12.349442 - 2 1 1 0 1.550395 0.000000 -27.765966 - 2 1 0 1 -0.200734 0.000000 5.025937 - 2 0 2 0 -41.382490 0.000000 417.224264 - 2 0 1 1 -2.283894 0.000000 43.654872 - 2 0 0 2 -20.687040 0.000000 24.070566 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.191610 2.001170 0.041706 -0.003779 -0.053068 -0.019446 - 2 F 0.120375 5.050328 1.335219 0.023641 0.029536 0.048246 - 3 H 0.817985 1.848640 1.714223 -0.010791 0.042972 -0.008348 - 4 H 0.772498 1.758786 -1.757766 0.000552 -0.017256 -0.013575 - 5 H -2.140267 1.353786 -0.041387 -0.008570 -0.018035 -0.008725 - 6 Cl 0.601574 -3.022468 0.341694 -0.001053 0.015852 0.001848 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.68783872284189 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.16555167 1.67327770 0.00683720 2.000 - 2 0.34806137 5.16054634 1.75130307 1.720 - 3 0.78578873 2.04012251 1.70289300 1.300 - 4 0.78211514 1.72899054 -1.78694010 1.300 - 5 -2.16390504 1.32437681 -0.05134736 1.300 - 6 0.58078928 -2.87790653 0.32894660 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 156 ) 156 - 2 ( 24, 414 ) 414 - 3 ( 8, 88 ) 88 - 4 ( 12, 161 ) 161 - 5 ( 14, 147 ) 147 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 105 - molecular surface = 89.214 angstrom**2 - molecular volume = 54.828 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 340.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 340.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.906D+04 #integrals = 1.766D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6445990841 1.76D-02 6.05D-03 333.7 - 2 -595.6446435984 1.18D-03 9.33D-04 333.7 - 3 -595.6446440876 2.02D-04 1.61D-04 333.8 - 4 -595.6446439802 3.36D-05 2.61D-05 333.9 - 5 -595.6446439658 2.55D-06 1.32D-06 334.0 - 6 -595.6446440230 6.43D-07 2.80D-07 334.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6446440230 - (electrostatic) solvation energy = 595.6446440230 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644644022983 - One-electron energy = -1002.063884779882 - Two-electron energy = 319.025890386738 - Nuclear repulsion energy = 80.889486129386 - COSMO energy = 6.503864240776 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0029 - 2 -25.9120 - 3 -11.2532 - 4 -10.3922 - 5 -7.8554 - 6 -7.8544 - 7 -7.8544 - 8 -1.3221 - 9 -0.9912 - 10 -0.9247 - 11 -0.6352 - 12 -0.6143 - 13 -0.4318 - 14 -0.4244 - 15 -0.4175 - 16 -0.3851 - 17 -0.3849 - 18 -0.3504 - 19 0.1393 - 20 0.2958 - 21 0.3471 - 22 0.3873 - 23 0.7402 - 24 0.8351 - 25 0.8365 - 26 0.9240 - 27 0.9532 - 28 0.9617 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.322077D+00 - MO Center= 1.8D-01, 2.7D+00, 9.1D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.813118 2 F s 10 -0.251368 2 F s - 11 0.233403 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.911552D-01 - MO Center= 1.7D-01, -7.2D-01, 1.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.461394 6 Cl s 34 0.432190 6 Cl s - 26 -0.378560 6 Cl s 6 0.334002 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.247035D-01 - MO Center= 3.3D-02, 1.2D-01, 5.0D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.509402 1 C s 34 -0.355884 6 Cl s - 30 -0.318193 6 Cl s 26 0.272469 6 Cl s - 2 0.196074 1 C s 1 -0.176408 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.352344D-01 - MO Center= 2.1D-02, 1.1D+00, 2.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344869 1 C pz 9 0.261058 1 C pz - 19 0.247354 3 H s 3 0.197973 1 C px - 7 0.151048 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.142518D-01 - MO Center= -2.0D-01, 8.5D-01, -2.0D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.346752 1 C px 7 0.258065 1 C px - 21 0.230339 4 H s 23 -0.229159 5 H s - 5 -0.205911 1 C pz 22 0.165897 4 H s - 24 -0.165537 5 H s 9 -0.153530 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.317720D-01 - MO Center= 1.9D-01, 7.7D-01, 4.9D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.341345 6 Cl py 36 0.308838 6 Cl py - 18 0.297847 2 F pz 14 0.246486 2 F pz - 8 -0.229988 1 C py 17 0.230255 2 F py - 13 0.190441 2 F py 28 -0.162093 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.244173D-01 - MO Center= 1.8D-01, 2.7D+00, 9.1D-01, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.535592 2 F px 12 0.439837 2 F px - 18 -0.320646 2 F pz 14 -0.263273 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.175077D-01 - MO Center= 1.8D-01, 2.3D+00, 8.2D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.379820 2 F pz 17 0.350467 2 F py - 14 -0.312947 2 F pz 13 0.289825 2 F py - 16 -0.280660 2 F px 12 -0.231435 2 F px - 6 0.173808 1 C s 20 -0.173405 3 H s - - Vector 16 Occ=2.000000D+00 E=-3.851354D-01 - MO Center= 3.0D-01, -1.4D+00, 1.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.530319 6 Cl pz 33 0.521344 6 Cl pz - 29 -0.247455 6 Cl pz 35 0.200123 6 Cl px - 31 0.196075 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.848566D-01 - MO Center= 3.0D-01, -1.5D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.531896 6 Cl px 31 0.523668 6 Cl px - 27 -0.248461 6 Cl px 37 -0.199327 6 Cl pz - 33 -0.196422 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.504100D-01 - MO Center= 2.5D-01, 5.5D-01, 5.4D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.439063 6 Cl py 17 0.404140 2 F py - 32 -0.392382 6 Cl py 13 0.322409 2 F py - 28 0.187955 6 Cl py 18 0.179040 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.392557D-01 - MO Center= -4.0D-02, 8.7D-01, 8.8D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.723972 1 C py 4 0.441724 1 C py - 36 0.303317 6 Cl py 17 0.225808 2 F py - 32 0.191841 6 Cl py 18 0.164281 2 F pz - 15 -0.155297 2 F s 13 0.150674 2 F py - - Vector 20 Occ=0.000000D+00 E= 2.958141D-01 - MO Center= -3.0D-01, 8.1D-01, -3.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.129735 1 C s 24 -1.275739 5 H s - 22 -1.264720 4 H s 20 -0.552645 3 H s - 9 -0.367711 1 C pz 7 -0.212737 1 C px - 1 -0.159352 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.471117D-01 - MO Center= -3.5D-01, 8.1D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.532599 4 H s 24 -1.513772 5 H s - 7 -1.217873 1 C px 9 0.732619 1 C pz - 3 -0.261864 1 C px 8 -0.165375 1 C py - 5 0.157170 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.873109D-01 - MO Center= 3.8D-01, 1.0D+00, 8.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.195087 3 H s 9 -1.304823 1 C pz - 7 -0.748901 1 C px 6 -0.677600 1 C s - 24 -0.629254 5 H s 22 -0.604302 4 H s - 8 -0.245014 1 C py 5 -0.216746 1 C pz - 15 -0.157509 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.402039D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.739159 6 Cl s 34 -1.612549 6 Cl s - 26 -0.412192 6 Cl s 32 -0.353927 6 Cl py - 36 0.313423 6 Cl py 6 -0.206078 1 C s - 4 -0.154544 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.351166D-01 - MO Center= 1.6D-01, -9.7D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.081136 6 Cl pz 37 -0.965197 6 Cl pz - 9 -0.712196 1 C pz 5 0.314648 1 C pz - 29 -0.316061 6 Cl pz 21 -0.274040 4 H s - 19 0.242380 3 H s 22 -0.173847 4 H s - 20 0.166909 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.365055D-01 - MO Center= 2.7D-01, -9.5D-01, 1.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.065750 6 Cl px 35 -0.952914 6 Cl px - 7 -0.671874 1 C px 27 -0.311442 6 Cl px - 3 0.309106 1 C px 23 -0.301561 5 H s - 32 0.191270 6 Cl py 24 -0.183012 5 H s - 36 -0.172913 6 Cl py 19 0.163046 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.239595D-01 - MO Center= 1.7D-01, -8.9D-01, 7.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.199896 6 Cl py 32 1.116366 6 Cl py - 34 -0.547905 6 Cl s 30 0.487260 6 Cl s - 8 -0.388762 1 C py 21 0.314620 4 H s - 28 -0.315041 6 Cl py 23 0.304490 5 H s - 9 0.277573 1 C pz 7 0.192690 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.531827D-01 - MO Center= 1.1D-01, 3.4D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.239034 1 C px 3 -0.646277 1 C px - 35 -0.626794 6 Cl px 31 0.562894 6 Cl px - 9 -0.521075 1 C pz 23 0.444238 5 H s - 21 -0.384482 4 H s 37 0.275487 6 Cl pz - 5 0.273956 1 C pz 33 -0.247900 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.616515D-01 - MO Center= -9.2D-02, 2.2D-01, -5.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.315803 1 C pz 5 -0.665832 1 C pz - 37 -0.617872 6 Cl pz 7 0.573455 1 C px - 33 0.553496 6 Cl pz 19 -0.429821 3 H s - 3 -0.315081 1 C px 35 -0.282734 6 Cl px - 21 0.258756 4 H s 31 0.259857 6 Cl px - - - center of mass - -------------- - x = 0.35272651 y = 0.32783712 z = 0.64820935 - - moments of inertia (a.u.) - ------------------ - 869.942380864658 35.536049549672 -2.525805489647 - 35.536049549672 51.009209984102 -124.392495509803 - -2.525805489647 -124.392495509803 842.533978356824 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.37 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.69 1.98 0.43 2.45 1.57 3.25 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.84 2.00 1.96 5.91 1.06 2.94 0.97 3.00 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.854081 0.000000 11.416659 - 1 0 1 0 -0.189308 0.000000 12.653662 - 1 0 0 1 -1.536504 0.000000 21.259449 - - 2 2 0 0 -19.829082 0.000000 12.900793 - 2 1 1 0 0.247001 0.000000 -13.821626 - 2 1 0 1 -0.566624 0.000000 8.778716 - 2 0 2 0 -44.887468 0.000000 406.185660 - 2 0 1 1 -5.427039 0.000000 65.630755 - 2 0 0 2 -21.634393 0.000000 35.538978 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.165552 1.673278 0.006837 -0.003708 -0.010798 -0.009488 - 2 F 0.348061 5.160546 1.751303 0.011413 0.007738 0.021818 - 3 H 0.785789 2.040123 1.702893 -0.005367 0.016698 -0.005480 - 4 H 0.782115 1.728991 -1.786940 -0.000189 -0.008655 -0.005926 - 5 H -2.163905 1.324377 -0.051347 -0.003007 -0.009567 -0.004043 - 6 Cl 0.580789 -2.877907 0.328947 0.000858 0.004585 0.003119 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.39 | - ---------------------------------------- - | WALL | 0.07 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.64464402298256 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13451477 1.39944580 -0.00539310 2.000 - 2 0.62168994 5.17325442 2.21926663 1.720 - 3 0.73788663 2.21795004 1.66302532 1.300 - 4 0.77713786 1.70682340 -1.79544954 1.300 - 5 -2.16421064 1.30779386 -0.06054867 1.300 - 6 0.55979336 -2.69072998 0.31758951 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 159 ) 159 - 2 ( 26, 441 ) 441 - 3 ( 5, 57 ) 57 - 4 ( 11, 167 ) 167 - 5 ( 16, 157 ) 157 - 6 ( 28, 472 ) 472 - number of -cosmo- surface points = 106 - molecular surface = 89.695 angstrom**2 - molecular volume = 55.105 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 341.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 341.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.910D+04 #integrals = 1.777D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6409649418 2.90D-02 8.63D-03 334.7 - 2 -595.6410773844 2.42D-03 1.50D-03 334.7 - 3 -595.6410804196 4.97D-04 3.56D-04 334.8 - 4 -595.6410807278 1.04D-04 7.60D-05 334.9 - 5 -595.6410810056 1.98D-05 1.33D-05 335.0 - 6 -595.6410810446 8.01D-07 5.95D-07 335.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6410810446 - (electrostatic) solvation energy = 595.6410810446 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.641081044571 - One-electron energy = -1004.099410784818 - Two-electron energy = 320.034670609910 - Nuclear repulsion energy = 81.971646744791 - COSMO energy = 6.452012385546 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0417 - 2 -25.8468 - 3 -11.2325 - 4 -10.4318 - 5 -7.8953 - 6 -7.8933 - 7 -7.8932 - 8 -1.2723 - 9 -1.0297 - 10 -0.9139 - 11 -0.6060 - 12 -0.6042 - 13 -0.4453 - 14 -0.4131 - 15 -0.4112 - 16 -0.3765 - 17 -0.3715 - 18 -0.3367 - 19 0.1399 - 20 0.3022 - 21 0.3480 - 22 0.4327 - 23 0.7353 - 24 0.8167 - 25 0.8202 - 26 0.8991 - 27 0.9597 - 28 0.9762 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.272312D+00 - MO Center= 3.3D-01, 2.7D+00, 1.2D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819055 2 F s 10 -0.251783 2 F s - 11 0.230210 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.029682D+00 - MO Center= 2.0D-01, -9.0D-01, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.504312 6 Cl s 34 0.447007 6 Cl s - 26 -0.408036 6 Cl s 6 0.288898 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.138952D-01 - MO Center= -1.8D-02, 3.1D-01, -6.9D-04, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.566552 1 C s 34 -0.314122 6 Cl s - 30 -0.269151 6 Cl s 26 0.229329 6 Cl s - 2 0.199225 1 C s 1 -0.188107 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.059746D-01 - MO Center= 6.9D-02, 9.8D-01, 2.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344900 1 C pz 9 0.285074 1 C pz - 19 0.238126 3 H s 3 0.168952 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.042153D-01 - MO Center= -2.1D-01, 7.2D-01, -2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.348953 1 C px 7 0.266105 1 C px - 23 -0.232609 5 H s 21 0.220367 4 H s - 5 -0.182651 1 C pz 24 -0.174720 5 H s - 22 0.165799 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.452821D-01 - MO Center= 2.2D-01, -5.9D-01, 2.3D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.468738 6 Cl py 36 0.419606 6 Cl py - 28 -0.222789 6 Cl py 8 -0.202435 1 C py - 4 -0.157515 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.130975D-01 - MO Center= 3.0D-01, -1.3D+00, 2.0D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.502298 6 Cl pz 37 0.483335 6 Cl pz - 31 0.268733 6 Cl px 35 0.258535 6 Cl px - 29 -0.235663 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.112251D-01 - MO Center= 2.8D-01, -1.4D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504984 6 Cl px 35 0.486582 6 Cl px - 33 -0.271236 6 Cl pz 37 -0.261404 6 Cl pz - 27 -0.236791 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.765304D-01 - MO Center= 3.3D-01, 2.7D+00, 1.2D+00, r^2= 4.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.549901 2 F px 12 0.440840 2 F px - 18 -0.316495 2 F pz 14 -0.253821 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.714543D-01 - MO Center= 3.3D-01, 2.6D+00, 1.1D+00, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.492982 2 F pz 14 0.393291 2 F pz - 16 0.313493 2 F px 12 0.251467 2 F px - 20 0.210238 3 H s 17 -0.208858 2 F py - 13 -0.176339 2 F py 6 -0.152524 1 C s - - Vector 18 Occ=2.000000D+00 E=-3.366866D-01 - MO Center= 3.0D-01, 2.0D+00, 9.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.523025 2 F py 13 0.419298 2 F py - 6 0.246223 1 C s 36 -0.241450 6 Cl py - 18 0.210716 2 F pz 32 -0.203043 6 Cl py - 9 0.190059 1 C pz 14 0.166774 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.399075D-01 - MO Center= 1.4D-02, 3.0D-01, 5.1D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.792058 1 C py 36 0.510391 6 Cl py - 4 0.411195 1 C py 6 -0.387151 1 C s - 32 0.264745 6 Cl py 34 0.224464 6 Cl s - 30 0.152559 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.021600D-01 - MO Center= -3.4D-01, 8.0D-01, -4.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.056577 1 C s 24 -1.334941 5 H s - 22 -1.319783 4 H s 9 -0.512385 1 C pz - 20 -0.359114 3 H s 7 -0.332927 1 C px - 8 0.158215 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.480013D-01 - MO Center= -3.5D-01, 7.9D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.530884 4 H s 24 -1.513849 5 H s - 7 -1.235093 1 C px 9 0.737136 1 C pz - 3 -0.253646 1 C px 8 -0.169299 1 C py - 5 0.151601 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.326893D-01 - MO Center= 4.0D-01, 1.1D+00, 8.8D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.212694 3 H s 9 -1.195643 1 C pz - 6 -0.879076 1 C s 7 -0.648155 1 C px - 8 -0.441345 1 C py 24 -0.440851 5 H s - 22 -0.432867 4 H s 15 -0.322007 2 F s - 17 0.291625 2 F py 5 -0.203553 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.353007D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.712774 6 Cl s 34 -1.638300 6 Cl s - 32 -0.454092 6 Cl py 26 -0.395982 6 Cl s - 36 0.350301 6 Cl py 6 -0.156453 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.166722D-01 - MO Center= 2.3D-01, -1.0D+00, 1.6D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.020074 6 Cl pz 37 -0.914705 6 Cl pz - 31 0.433846 6 Cl px 9 -0.422058 1 C pz - 35 -0.386429 6 Cl px 29 -0.296925 6 Cl pz - 19 0.265493 3 H s 5 0.248631 1 C pz - 36 -0.182220 6 Cl py 32 0.178921 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.202089D-01 - MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.015500 6 Cl px 35 -0.913635 6 Cl px - 33 -0.456309 6 Cl pz 7 -0.431456 1 C px - 37 0.411320 6 Cl pz 27 -0.295330 6 Cl px - 23 -0.242005 5 H s 3 0.235417 1 C px - 21 0.221540 4 H s 9 0.198466 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.990574D-01 - MO Center= 1.4D-01, -7.0D-01, 6.4D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.362861 6 Cl py 32 -1.044354 6 Cl py - 34 0.978763 6 Cl s 8 0.781741 1 C py - 30 -0.741750 6 Cl s 28 0.288798 6 Cl py - 21 -0.271922 4 H s 23 -0.263697 5 H s - 4 -0.255940 1 C py 9 -0.238522 1 C pz - - Vector 27 Occ=0.000000D+00 E= 9.597343D-01 - MO Center= 9.4D-02, 3.4D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.269217 1 C px 3 -0.651246 1 C px - 9 -0.646585 1 C pz 35 -0.596018 6 Cl px - 31 0.464438 6 Cl px 23 0.461562 5 H s - 21 -0.424134 4 H s 5 0.329818 1 C pz - 37 0.308380 6 Cl pz 33 -0.241314 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.761592D-01 - MO Center= -9.0D-02, 2.1D-01, -1.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.299839 1 C pz 5 -0.694565 1 C pz - 7 0.640978 1 C px 37 -0.614114 6 Cl pz - 33 0.475215 6 Cl pz 19 -0.426621 3 H s - 3 -0.367958 1 C px 35 -0.327555 6 Cl px - 21 0.285392 4 H s 31 0.255083 6 Cl px - - - center of mass - -------------- - x = 0.42205675 y = 0.38061182 z = 0.76835045 - - moments of inertia (a.u.) - ------------------ - 847.153455319320 4.777907859707 -10.027368910453 - 4.777907859707 74.514137588094 -168.517499253014 - -10.027368910453 -168.517499253014 796.852392429656 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.51 1.99 0.41 1.44 1.19 1.48 - 2 F 9 9.79 1.98 0.42 2.47 1.58 3.34 - 3 H 1 0.64 0.42 0.21 - 4 H 1 0.73 0.48 0.25 - 5 H 1 0.73 0.48 0.25 - 6 Cl 17 17.60 2.00 1.96 5.91 1.08 2.95 0.94 2.77 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.963856 0.000000 13.655422 - 1 0 1 0 -1.638705 0.000000 14.446122 - 1 0 0 1 -2.029313 0.000000 25.147090 - - 2 2 0 0 -19.907469 0.000000 14.746545 - 2 1 1 0 -1.609010 0.000000 2.342360 - 2 1 0 1 -1.289987 0.000000 15.406803 - 2 0 2 0 -45.327786 0.000000 385.237090 - 2 0 1 1 -8.716053 0.000000 89.299691 - 2 0 0 2 -23.493548 0.000000 52.034105 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.134515 1.399446 -0.005393 -0.005060 0.017117 -0.005709 - 2 F 0.621690 5.173254 2.219267 0.000104 0.000209 0.000502 - 3 H 0.737887 2.217950 1.663025 0.004051 -0.003253 0.005350 - 4 H 0.777138 1.706823 -1.795450 0.001717 -0.000245 -0.002957 - 5 H -2.164211 1.307794 -0.060549 -0.003380 -0.002083 -0.000139 - 6 Cl 0.559793 -2.690730 0.317590 0.002568 -0.011745 0.002953 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.64108104457148 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12634932 1.28828066 -0.00499003 2.000 - 2 0.98431024 5.04203841 2.77524375 1.720 - 3 0.71112423 2.30381046 1.63313893 1.300 - 4 0.75669631 1.68409873 -1.79673811 1.300 - 5 -2.16280861 1.30023614 -0.06625025 1.300 - 6 0.54369514 -2.53753791 0.33658182 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 166 ) 166 - 2 ( 28, 454 ) 454 - 3 ( 4, 27 ) 27 - 4 ( 11, 170 ) 170 - 5 ( 16, 162 ) 162 - 6 ( 28, 464 ) 464 - number of -cosmo- surface points = 108 - molecular surface = 89.610 angstrom**2 - molecular volume = 55.137 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 342.1s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 342.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.906D+04 #integrals = 1.798D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6475723290 2.22D-02 6.84D-03 335.7 - 2 -595.6476295084 1.60D-03 1.22D-03 335.8 - 3 -595.6476311350 3.36D-04 2.73D-04 335.8 - 4 -595.6476312907 7.10D-05 5.78D-05 335.9 - 5 -595.6476316290 1.04D-05 7.60D-06 336.0 - 6 -595.6476315504 1.58D-06 1.02D-06 336.1 - 7 -595.6476315744 2.29D-07 1.07D-07 336.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6476315744 - (electrostatic) solvation energy = 595.6476315744 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.647631574393 - One-electron energy = -1006.029662703258 - Two-electron energy = 320.922209009207 - Nuclear repulsion energy = 82.990917152286 - COSMO energy = 6.468904967372 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0614 - 2 -25.8339 - 3 -11.2149 - 4 -10.4527 - 5 -7.9163 - 6 -7.9136 + 1 -104.0525 + 2 -25.8285 + 3 -11.1066 + 4 -10.4543 + 5 -7.9187 + 6 -7.9137 7 -7.9136 - 8 -1.2612 - 9 -1.0563 - 10 -0.9040 - 11 -0.5949 - 12 -0.5894 - 13 -0.4659 - 14 -0.4263 - 15 -0.4235 - 16 -0.3667 - 17 -0.3648 - 18 -0.3332 - 19 0.1566 - 20 0.3079 - 21 0.3488 - 22 0.4728 - 23 0.7332 - 24 0.8119 - 25 0.8151 - 26 0.8783 - 27 0.9627 - 28 0.9853 + 8 -1.2796 + 9 -1.1598 + 10 -0.8712 + 11 -0.6541 + 12 -0.6177 + 13 -0.5025 + 14 -0.4240 + 15 -0.4153 + 16 -0.3693 + 17 -0.3667 + 18 -0.2907 + 19 0.2881 + 20 0.3341 + 21 0.3844 + 22 0.5107 + 23 0.7650 + 24 0.8270 + 25 0.8354 + 26 0.8865 + 27 0.9386 + 28 1.0305 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.261234D+00 - MO Center= 5.2D-01, 2.6D+00, 1.5D+00, r^2= 4.0D-01 + Vector 8 Occ=2.000000D+00 E=-1.279646D+00 + MO Center= -8.4D-03, 2.2D+00, 7.9D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.819244 2 F s 10 -0.251988 2 F s - 11 0.230070 2 F s + 15 0.791446 2 F s 10 -0.245266 2 F s + 11 0.224275 2 F s - Vector 9 Occ=2.000000D+00 E=-1.056320D+00 - MO Center= 2.0D-01, -8.7D-01, 1.2D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.159754D+00 + MO Center= 1.1D-01, -2.1D-01, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.513565 6 Cl s 34 0.436189 6 Cl s - 26 -0.412090 6 Cl s 6 0.287867 1 C s + 30 0.458319 6 Cl s 6 0.419085 1 C s + 26 -0.364687 6 Cl s 34 0.297596 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.039796D-01 - MO Center= -2.9D-02, 3.2D-01, -1.2D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.712372D-01 + MO Center= -8.8D-03, 4.0D-02, -1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.589137 1 C s 34 -0.313560 6 Cl s - 30 -0.265063 6 Cl s 26 0.223153 6 Cl s - 2 0.189975 1 C s 1 -0.188597 1 C s + 6 0.573363 1 C s 34 -0.459368 6 Cl s + 30 -0.359128 6 Cl s 26 0.291924 6 Cl s + 1 -0.169378 1 C s 2 0.159305 1 C s - Vector 11 Occ=2.000000D+00 E=-5.949030D-01 - MO Center= -1.7D-01, 6.3D-01, -2.0D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.541315D-01 + MO Center= -1.9D-01, 3.7D-01, -4.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.325746 1 C px 7 0.256485 1 C px - 21 0.222885 4 H s 23 -0.218302 5 H s - 5 -0.200880 1 C pz 22 0.172648 4 H s - 24 -0.169953 5 H s 9 -0.159165 1 C pz + 3 0.277522 1 C px 5 -0.239760 1 C pz + 7 0.233480 1 C px 21 0.222215 4 H s + 9 -0.207251 1 C pz 23 -0.192581 5 H s - Vector 12 Occ=2.000000D+00 E=-5.893536D-01 - MO Center= 7.3D-02, 9.0D-01, 3.0D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-6.177298D-01 + MO Center= -1.4D-01, 6.2D-01, -3.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.316142 1 C pz 9 0.279511 1 C pz - 19 0.228880 3 H s 3 0.183247 1 C px - 7 0.160966 1 C px + 5 0.214036 1 C pz 19 0.208664 3 H s + 3 0.192742 1 C px 4 0.188855 1 C py + 9 0.182538 1 C pz 7 0.165174 1 C px + 8 0.159136 1 C py 15 -0.152082 2 F s + 17 -0.152183 2 F py - Vector 13 Occ=2.000000D+00 E=-4.658865D-01 - MO Center= 2.1D-01, -7.0D-01, 1.8D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-5.025397D-01 + MO Center= 1.2D-01, -1.9D-01, 1.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.482672 6 Cl py 36 0.403815 6 Cl py - 28 -0.228502 6 Cl py 8 -0.212601 1 C py - 4 -0.189425 1 C py + 32 0.411163 6 Cl py 36 0.259822 6 Cl py + 34 -0.221748 6 Cl s 4 -0.211832 1 C py + 33 -0.212511 6 Cl pz 28 -0.191085 6 Cl py + 8 -0.189922 1 C py 31 -0.155672 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.262815D-01 - MO Center= 2.9D-01, -1.1D+00, 2.3D-01, r^2= 2.0D+00 + Vector 14 Occ=2.000000D+00 E=-4.239563D-01 + MO Center= 2.6D-01, -1.5D-01, 4.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.500092 6 Cl pz 37 0.467361 6 Cl pz - 31 0.276832 6 Cl px 35 0.258541 6 Cl px - 29 -0.233059 6 Cl pz + 33 0.442839 6 Cl pz 37 0.407943 6 Cl pz + 32 0.252103 6 Cl py 36 0.248608 6 Cl py + 17 0.212248 2 F py 29 -0.204754 6 Cl pz + 13 0.178702 2 F py - Vector 15 Occ=2.000000D+00 E=-4.234652D-01 - MO Center= 2.6D-01, -1.2D+00, 1.6D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.153119D-01 + MO Center= 2.5D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.504241 6 Cl px 35 0.472622 6 Cl px - 33 -0.281383 6 Cl pz 37 -0.263736 6 Cl pz - 27 -0.234835 6 Cl px + 31 0.511861 6 Cl px 35 0.485973 6 Cl px + 27 -0.236547 6 Cl px 33 -0.236710 6 Cl pz + 37 -0.227452 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.666633D-01 - MO Center= 5.2D-01, 2.7D+00, 1.5D+00, r^2= 4.5D-01 + Vector 16 Occ=2.000000D+00 E=-3.693420D-01 + MO Center= -1.2D-02, 2.3D+00, 8.1D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.572163 2 F px 12 0.456509 2 F px - 18 -0.284960 2 F pz 14 -0.227904 2 F pz + 18 0.429517 2 F pz 16 -0.383137 2 F px + 14 0.340287 2 F pz 12 -0.304043 2 F px + 17 -0.277391 2 F py 13 -0.220505 2 F py - Vector 17 Occ=2.000000D+00 E=-3.648157D-01 - MO Center= 5.2D-01, 2.6D+00, 1.5D+00, r^2= 5.9D-01 + Vector 17 Occ=2.000000D+00 E=-3.666882D-01 + MO Center= -7.5D-03, 2.2D+00, 8.1D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.504502 2 F pz 14 0.398954 2 F pz - 16 0.279210 2 F px 17 -0.269367 2 F py - 12 0.221624 2 F px 13 -0.222564 2 F py + 16 0.497736 2 F px 12 0.398142 2 F px + 18 0.342172 2 F pz 20 0.277016 3 H s + 14 0.267006 2 F pz 6 -0.169974 1 C s + 17 -0.158640 2 F py - Vector 18 Occ=2.000000D+00 E=-3.331987D-01 - MO Center= 4.4D-01, 2.1D+00, 1.2D+00, r^2= 2.2D+00 + Vector 18 Occ=2.000000D+00 E=-2.907472D-01 + MO Center= -1.5D-03, 1.4D+00, 4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.501845 2 F py 13 0.407304 2 F py - 6 0.309144 1 C s 18 0.250181 2 F pz - 9 0.237188 1 C pz 20 -0.226207 3 H s - 14 0.202308 2 F pz 36 -0.156144 6 Cl py - 5 0.154494 1 C pz + 17 0.446489 2 F py 6 0.360558 1 C s + 13 0.350054 2 F py 18 0.276606 2 F pz + 36 -0.244673 6 Cl py 9 0.242503 1 C pz + 32 -0.221498 6 Cl py 4 0.217871 1 C py + 14 0.216636 2 F pz 8 0.213572 1 C py - Vector 19 Occ=0.000000D+00 E= 1.565616D-01 - MO Center= 4.1D-02, 6.5D-02, 5.1D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 2.881149D-01 + MO Center= -3.2D-02, -7.6D-02, -8.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.850106 1 C py 36 0.655179 6 Cl py - 6 -0.591462 1 C s 4 0.374906 1 C py - 34 0.350283 6 Cl s 32 0.291524 6 Cl py - 30 0.156135 6 Cl s + 6 1.894912 1 C s 34 -1.091029 6 Cl s + 8 -1.037108 1 C py 36 -0.979556 6 Cl py + 37 0.616119 6 Cl pz 24 -0.536857 5 H s + 35 0.466534 6 Cl px 22 -0.447844 4 H s + 9 0.383818 1 C pz 4 -0.278495 1 C py - Vector 20 Occ=0.000000D+00 E= 3.078603D-01 - MO Center= -3.7D-01, 7.8D-01, -4.6D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.340929D-01 + MO Center= -3.6D-01, 4.6D-01, -6.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.993142 1 C s 24 -1.366185 5 H s - 22 -1.341021 4 H s 9 -0.595533 1 C pz - 7 -0.399630 1 C px 20 -0.245367 3 H s - 8 0.241088 1 C py 30 0.160101 6 Cl s + 6 1.715892 1 C s 22 -1.336254 4 H s + 24 -1.282499 5 H s 9 -0.661470 1 C pz + 7 -0.474880 1 C px 8 0.301151 1 C py + 36 0.294888 6 Cl py 30 0.256205 6 Cl s + 34 0.168046 6 Cl s 5 -0.159038 1 C pz - Vector 21 Occ=0.000000D+00 E= 3.487794D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.843642D-01 + MO Center= -5.4D-01, 4.0D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.525430 4 H s 24 -1.498495 5 H s - 7 -1.235065 1 C px 9 0.742601 1 C pz - 3 -0.247866 1 C px 8 -0.166719 1 C py + 24 -2.012743 5 H s 22 1.915600 4 H s + 7 -1.509215 1 C px 9 1.200666 1 C pz + 6 0.221718 1 C s 3 -0.209060 1 C px + 20 -0.204856 3 H s 5 0.156345 1 C pz + 35 0.151456 6 Cl px - Vector 22 Occ=0.000000D+00 E= 4.728302D-01 - MO Center= 3.8D-01, 1.1D+00, 8.5D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 5.107474D-01 + MO Center= 1.8D-01, 7.5D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.203084 3 H s 9 -1.122683 1 C pz - 6 -0.965312 1 C s 7 -0.592611 1 C px - 8 -0.559090 1 C py 15 -0.391280 2 F s - 17 0.341442 2 F py 24 -0.327420 5 H s - 22 -0.323756 4 H s 5 -0.199074 1 C pz + 20 2.757227 3 H s 6 -1.692774 1 C s + 9 -1.191351 1 C pz 8 -0.861027 1 C py + 7 -0.801087 1 C px 34 0.606780 6 Cl s + 15 -0.557953 2 F s 30 -0.516234 6 Cl s + 24 -0.414970 5 H s 17 0.330490 2 F py - Vector 23 Occ=0.000000D+00 E= 7.331631D-01 - MO Center= 3.5D-01, -1.7D+00, 2.1D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.650423D-01 + MO Center= 4.6D-01, -1.2D+00, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.701003 6 Cl s 34 -1.676409 6 Cl s - 32 -0.494503 6 Cl py 26 -0.385919 6 Cl s - 36 0.336232 6 Cl py 8 -0.204065 1 C py + 34 -1.464369 6 Cl s 30 1.354898 6 Cl s + 32 -0.758501 6 Cl py 36 0.566029 6 Cl py + 20 0.450282 3 H s 8 -0.418703 1 C py + 6 -0.382625 1 C s 26 -0.301522 6 Cl s + 31 0.235102 6 Cl px 33 0.225026 6 Cl pz - Vector 24 Occ=0.000000D+00 E= 8.119265D-01 - MO Center= 2.6D-01, -1.1D+00, 2.0D-01, r^2= 2.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.270315D-01 + MO Center= 2.6D-01, -8.2D-01, 2.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.024494 6 Cl pz 37 -0.934101 6 Cl pz - 31 0.480870 6 Cl px 35 -0.433524 6 Cl px - 29 -0.296616 6 Cl pz 9 -0.263541 1 C pz - 36 -0.251400 6 Cl py 19 0.240556 3 H s - 32 0.228532 6 Cl py 5 0.200066 1 C pz + 37 -1.013059 6 Cl pz 33 0.964459 6 Cl pz + 35 -0.659761 6 Cl px 31 0.621246 6 Cl px + 34 0.437304 6 Cl s 32 0.318213 6 Cl py + 29 -0.273987 6 Cl pz 30 -0.256812 6 Cl s + 6 -0.221483 1 C s 9 -0.197451 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.151139D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 8.353627D-01 + MO Center= 3.8D-01, -8.4D-01, 4.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.023627 6 Cl px 35 -0.934672 6 Cl px - 33 -0.511575 6 Cl pz 37 0.467921 6 Cl pz - 7 -0.306148 1 C px 27 -0.296208 6 Cl px - 23 -0.211868 5 H s 21 0.202188 4 H s - 3 0.188735 1 C px 9 0.160341 1 C pz + 35 -1.032131 6 Cl px 31 1.011330 6 Cl px + 37 0.726766 6 Cl pz 33 -0.699055 6 Cl pz + 27 -0.287169 6 Cl px 24 -0.261178 5 H s + 22 0.241295 4 H s 29 0.198129 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.783070D-01 - MO Center= 1.5D-01, -7.2D-01, 8.4D-02, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.865019D-01 + MO Center= -3.1D-01, 7.6D-02, -3.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.469575 6 Cl py 34 1.213101 6 Cl s - 32 -1.014440 6 Cl py 8 0.939385 1 C py - 30 -0.842097 6 Cl s 4 -0.305471 1 C py - 35 -0.296813 6 Cl px 6 -0.280983 1 C s - 28 0.279983 6 Cl py 31 0.220075 6 Cl px + 34 1.409112 6 Cl s 30 -1.037186 6 Cl s + 36 0.772424 6 Cl py 8 0.664264 1 C py + 7 0.550191 1 C px 37 -0.550805 6 Cl pz + 20 -0.541523 3 H s 35 -0.537784 6 Cl px + 9 0.520386 1 C pz 32 -0.452447 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.627339D-01 - MO Center= 7.1D-02, 3.9D-01, 1.6D-01, r^2= 2.7D+00 + Vector 27 Occ=0.000000D+00 E= 9.386351D-01 + MO Center= 3.1D-01, 2.4D-01, 2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.262220 1 C px 9 -0.710243 1 C pz - 3 -0.652834 1 C px 35 -0.560826 6 Cl px - 23 0.473100 5 H s 21 -0.455476 4 H s - 31 0.386277 6 Cl px 5 0.366038 1 C pz - 37 0.320146 6 Cl pz 33 -0.221726 6 Cl pz + 34 -1.521882 6 Cl s 20 1.498634 3 H s + 36 -1.340055 6 Cl py 30 0.982344 6 Cl s + 7 0.731601 1 C px 32 0.721153 6 Cl py + 15 -0.389109 2 F s 3 -0.378968 1 C px + 19 -0.343274 3 H s 24 0.280127 5 H s - Vector 28 Occ=0.000000D+00 E= 9.853200D-01 - MO Center= -1.1D-01, 2.9D-01, -1.4D-01, r^2= 2.5D+00 + Vector 28 Occ=0.000000D+00 E= 1.030475D+00 + MO Center= -5.8D-02, 6.6D-01, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.285613 1 C pz 5 -0.709903 1 C pz - 7 0.702970 1 C px 37 -0.569045 6 Cl pz - 3 -0.410230 1 C px 19 -0.404537 3 H s - 33 0.387396 6 Cl pz 35 -0.322438 6 Cl px - 21 0.316391 4 H s 23 0.295817 5 H s + 9 -1.148171 1 C pz 8 1.048328 1 C py + 7 0.873957 1 C px 34 0.815124 6 Cl s + 4 -0.636997 1 C py 5 0.574599 1 C pz + 36 0.558563 6 Cl py 21 -0.547235 4 H s + 22 -0.492193 4 H s 20 -0.424521 3 H s center of mass -------------- - x = 0.51450532 y = 0.40360169 z = 0.93061121 + x = 0.22495188 y = 0.66639307 z = 0.65295483 moments of inertia (a.u.) ------------------ - 823.221695240553 -29.864766733457 -25.216309614290 - -29.864766733457 112.958083898016 -210.641629055146 - -25.216309614290 -210.641629055146 743.210753433291 + 486.347679782586 54.419507901739 -10.070125807906 + 54.419507901739 69.142550271367 -51.273581190333 + -10.070125807906 -51.273581190333 457.531214584088 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.64 1.99 0.38 1.47 1.23 1.56 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.45 2.00 1.96 5.91 1.09 2.96 0.91 2.62 + 1 C 6 6.99 1.99 0.38 1.76 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.49 1.56 3.35 + 3 H 1 0.54 0.47 0.07 + 4 H 1 0.76 0.50 0.26 + 5 H 1 0.74 0.52 0.23 + 6 Cl 17 17.17 2.00 1.96 5.91 1.10 3.08 0.86 2.26 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -156607,19 +105797,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.180979 0.000000 16.648526 - 1 0 1 0 -2.205210 0.000000 15.258030 - 1 0 0 1 -2.499022 0.000000 30.439295 + 1 1 0 0 -0.339486 0.000000 6.703448 + 1 0 1 0 -2.565711 0.000000 23.472141 + 1 0 0 1 -1.628645 0.000000 20.362185 - 2 2 0 0 -20.377854 0.000000 19.596888 - 2 1 1 0 -3.387128 0.000000 20.336215 - 2 1 0 1 -2.465413 0.000000 27.645121 - 2 0 2 0 -43.493602 0.000000 358.056387 - 2 0 1 1 -11.146435 0.000000 112.028301 - 2 0 0 2 -25.973573 0.000000 77.143634 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.352318 0.000000 14.301987 + 2 1 1 0 0.701486 0.000000 -21.873804 + 2 1 0 1 -0.806611 0.000000 9.622230 + 2 0 2 0 -36.808227 0.000000 226.242961 + 2 0 1 1 -5.001961 0.000000 37.071220 + 2 0 0 2 -21.778748 0.000000 40.629097 NWChem Gradients Module ----------------------- @@ -156636,1499 +105823,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.126349 1.288281 -0.004990 -0.003641 0.010008 -0.004625 - 2 F 0.984310 5.042038 2.775244 -0.001332 0.003681 -0.002167 - 3 H 0.711124 2.303810 1.633139 0.004776 -0.005141 0.006379 - 4 H 0.756696 1.684099 -1.796738 0.002325 0.001985 -0.001581 - 5 H -2.162809 1.300236 -0.066250 -0.003250 0.000318 0.001389 - 6 Cl 0.543695 -2.537538 0.336582 0.001123 -0.010851 0.000605 + 1 C -0.479774 1.010005 -0.723791 -0.008845 0.031613 0.064050 + 2 F -0.022572 4.397394 1.570977 -0.004651 -0.076258 -0.050310 + 3 H 0.243093 2.122295 0.547528 -0.022878 -0.099724 -0.030032 + 4 H 0.511430 0.991774 -2.355694 0.005419 -0.016348 0.068144 + 5 H -2.258155 0.790482 -0.243766 0.099512 -0.016476 0.022598 + 6 Cl 0.664051 -1.533470 0.742240 -0.068558 0.177194 -0.074450 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64763157439324 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12357405 1.26528499 -0.00256854 2.000 - 2 1.38388530 4.81653824 3.37004064 1.720 - 3 0.70053476 2.31874312 1.62065418 1.300 - 4 0.74411299 1.68063521 -1.79631137 1.300 - 5 -2.15719957 1.29891447 -0.07844622 1.300 - 6 0.56386397 -2.42499423 0.38803715 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 182 ) 182 - 2 ( 29, 475 ) 475 - 3 ( 2, 6 ) 6 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 107 - molecular surface = 91.274 angstrom**2 - molecular volume = 56.301 angstrom**3 - G(cav/disp) = 1.316 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 343.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 343.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.864D+04 #integrals = 1.795D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6518364387 1.21D-02 4.78D-03 336.8 - 2 -595.6518545538 6.66D-04 5.57D-04 336.8 - 3 -595.6518551761 1.37D-04 1.17D-04 336.9 - 4 -595.6518548560 2.48D-05 1.99D-05 337.0 - 5 -595.6518549051 1.61D-06 1.31D-06 337.1 - 6 -595.6518550117 8.60D-07 3.98D-07 337.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6518550117 - (electrostatic) solvation energy = 595.6518550117 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.651855011722 - One-electron energy = -1006.463923161417 - Two-electron energy = 321.092160832116 - Nuclear repulsion energy = 83.244938552611 - COSMO energy = 6.474968764969 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0703 - 2 -25.8251 - 3 -11.2119 - 4 -10.4625 - 5 -7.9263 - 6 -7.9232 - 7 -7.9231 - 8 -1.2511 - 9 -1.0724 - 10 -0.9030 - 11 -0.5952 - 12 -0.5884 - 13 -0.4779 - 14 -0.4312 - 15 -0.4287 - 16 -0.3588 - 17 -0.3583 - 18 -0.3323 - 19 0.1653 - 20 0.3099 - 21 0.3473 - 22 0.4844 - 23 0.7321 - 24 0.8102 - 25 0.8125 - 26 0.8690 - 27 0.9598 - 28 0.9854 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.251105D+00 - MO Center= 7.3D-01, 2.5D+00, 1.8D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821139 2 F s 10 -0.252402 2 F s - 11 0.230282 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.072373D+00 - MO Center= 2.0D-01, -8.0D-01, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.512560 6 Cl s 34 0.422848 6 Cl s - 26 -0.409344 6 Cl s 6 0.299775 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.030113D-01 - MO Center= -2.2D-02, 3.0D-01, -3.8D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.594661 1 C s 34 -0.322993 6 Cl s - 30 -0.273790 6 Cl s 26 0.228457 6 Cl s - 1 -0.187194 1 C s 2 0.184638 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.951749D-01 - MO Center= -1.7D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.325568 1 C px 7 0.261666 1 C px - 21 0.216552 4 H s 23 -0.216768 5 H s - 5 -0.191643 1 C pz 22 0.166761 4 H s - 24 -0.167466 5 H s 9 -0.154354 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.884268D-01 - MO Center= 8.5D-02, 8.0D-01, 2.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318815 1 C pz 9 0.287024 1 C pz - 19 0.226977 3 H s 3 0.174745 1 C px - 7 0.156459 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.778801D-01 - MO Center= 2.0D-01, -7.0D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485357 6 Cl py 36 0.386740 6 Cl py - 28 -0.229088 6 Cl py 8 -0.225370 1 C py - 4 -0.211196 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.312356D-01 - MO Center= 3.1D-01, -1.0D+00, 2.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.500305 6 Cl pz 37 0.461794 6 Cl pz - 31 0.273522 6 Cl px 35 0.252245 6 Cl px - 29 -0.232345 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.287282D-01 - MO Center= 2.6D-01, -1.2D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504078 6 Cl px 35 0.466833 6 Cl px - 33 -0.281989 6 Cl pz 37 -0.261178 6 Cl pz - 27 -0.233976 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.588270D-01 - MO Center= 7.3D-01, 2.5D+00, 1.8D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.582524 2 F px 12 0.463869 2 F px - 18 -0.270835 2 F pz 14 -0.216157 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.583497D-01 - MO Center= 7.3D-01, 2.5D+00, 1.8D+00, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.454781 2 F pz 17 -0.388778 2 F py - 14 0.359586 2 F pz 13 -0.313066 2 F py - 16 0.233020 2 F px 12 0.184449 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.322738D-01 - MO Center= 6.3D-01, 2.2D+00, 1.5D+00, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.446982 2 F py 13 0.365820 2 F py - 18 0.328707 2 F pz 6 0.322425 1 C s - 20 -0.281308 3 H s 14 0.269377 2 F pz - 9 0.237127 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.653469D-01 - MO Center= 5.9D-02, -1.6D-02, 6.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.876995 1 C py 36 0.733061 6 Cl py - 6 -0.720640 1 C s 34 0.429872 6 Cl s - 4 0.353609 1 C py 32 0.300159 6 Cl py - 30 0.153314 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.099423D-01 - MO Center= -3.7D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.961129 1 C s 24 -1.376387 5 H s - 22 -1.355044 4 H s 9 -0.638282 1 C pz - 7 -0.424415 1 C px 8 0.261848 1 C py - 20 -0.187450 3 H s 30 0.171992 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.473090D-01 - MO Center= -3.4D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.519870 4 H s 24 -1.499105 5 H s - 7 -1.237453 1 C px 9 0.740795 1 C pz - 3 -0.245415 1 C px 8 -0.167132 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.844189D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.144253 3 H s 9 -1.095162 1 C pz - 6 -0.965034 1 C s 7 -0.575432 1 C px - 8 -0.567157 1 C py 15 -0.361839 2 F s - 24 -0.296738 5 H s 17 0.295069 2 F py - 22 -0.293448 4 H s 5 -0.203125 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.321082D-01 - MO Center= 3.7D-01, -1.6D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.696665 6 Cl s 34 -1.703288 6 Cl s - 32 -0.506441 6 Cl py 26 -0.381089 6 Cl s - 36 0.317618 6 Cl py 8 -0.247553 1 C py - 28 0.153151 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.101883D-01 - MO Center= 2.8D-01, -1.1D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.040097 6 Cl pz 37 -0.956122 6 Cl pz - 31 0.459353 6 Cl px 35 -0.416274 6 Cl px - 29 -0.300300 6 Cl pz 36 -0.295672 6 Cl py - 32 0.266354 6 Cl py 19 0.227416 3 H s - 9 -0.217490 1 C pz 5 0.176103 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.124616D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.041419 6 Cl px 35 -0.958391 6 Cl px - 33 -0.497968 6 Cl pz 37 0.459304 6 Cl pz - 27 -0.300597 6 Cl px 7 -0.262242 1 C px - 23 -0.202450 5 H s 21 0.189498 4 H s - 3 0.171901 1 C px 32 0.156824 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.690426D-01 - MO Center= 1.7D-01, -7.4D-01, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.513001 6 Cl py 34 1.311788 6 Cl s - 32 -1.002371 6 Cl py 8 0.989897 1 C py - 30 -0.873815 6 Cl s 35 -0.341667 6 Cl px - 6 -0.332350 1 C s 4 -0.307150 1 C py - 28 0.277329 6 Cl py 31 0.244858 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.597589D-01 - MO Center= 6.3D-02, 4.2D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.260672 1 C px 9 -0.725206 1 C pz - 3 -0.654678 1 C px 35 -0.551170 6 Cl px - 23 0.478021 5 H s 21 -0.465558 4 H s - 5 0.375255 1 C pz 31 0.354807 6 Cl px - 37 0.321480 6 Cl pz 33 -0.208270 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.853737D-01 - MO Center= -1.1D-01, 3.4D-01, -1.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.306209 1 C pz 7 0.733069 1 C px - 5 -0.718546 1 C pz 37 -0.545559 6 Cl pz - 3 -0.420687 1 C px 19 -0.400773 3 H s - 33 0.342925 6 Cl pz 21 0.325910 4 H s - 23 0.314189 5 H s 35 -0.307167 6 Cl px - - - center of mass - -------------- - x = 0.63498775 y = 0.39469700 z = 1.12055177 - - moments of inertia (a.u.) - ------------------ - 805.123185193286 -59.725508713128 -47.136991675486 - -59.725508713128 165.922312235620 -245.565347637216 - -47.136991675486 -245.565347637216 690.422350592136 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.50 1.24 1.60 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.24 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.36 2.00 1.96 5.91 1.10 2.97 0.90 2.53 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.511530 0.000000 20.586659 - 1 0 1 0 -2.382007 0.000000 15.013945 - 1 0 0 1 -3.065412 0.000000 36.657483 - - 2 2 0 0 -21.153080 0.000000 28.430857 - 2 1 1 0 -4.997273 0.000000 35.879378 - 2 1 0 1 -4.160533 0.000000 45.663145 - 2 0 2 0 -41.393254 0.000000 328.255475 - 2 0 1 1 -13.284448 0.000000 130.708116 - 2 0 0 2 -29.178893 0.000000 110.633751 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.123574 1.265285 -0.002569 -0.001818 0.001916 -0.002893 - 2 F 1.383885 4.816538 3.370041 -0.000253 0.006533 0.000545 - 3 H 0.700535 2.318743 1.620654 0.002840 -0.003985 0.003553 - 4 H 0.744113 1.680635 -1.796311 0.001590 0.001520 -0.000968 - 5 H -2.157200 1.298914 -0.078446 -0.001823 0.000198 0.001104 - 6 Cl 0.563864 -2.424994 0.388037 -0.000535 -0.006182 -0.001341 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.65185501172175 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12641628 1.27879054 -0.00405654 2.000 - 2 1.78566925 4.55626616 3.98353847 1.720 - 3 0.68881319 2.31420769 1.60441712 1.300 - 4 0.73141147 1.67929219 -1.80293764 1.300 - 5 -2.15725893 1.30426530 -0.09223259 1.300 - 6 0.62107676 -2.32824210 0.47946616 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 190 ) 190 - 2 ( 29, 492 ) 492 - 3 ( 0, 0 ) 0 - 4 ( 11, 168 ) 168 - 5 ( 16, 159 ) 159 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 104 - molecular surface = 92.228 angstrom**2 - molecular volume = 56.917 angstrom**3 - G(cav/disp) = 1.321 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 344.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 344.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.772D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6524885307 3.90D-03 1.55D-03 337.8 - 2 -595.6524907277 1.34D-04 9.80D-05 337.8 - 3 -595.6524904851 2.18D-05 1.60D-05 337.9 - 4 -595.6524909987 5.69D-06 3.94D-06 338.0 - 5 -595.6524907772 2.65D-06 1.27D-06 338.1 - 6 -595.6524908907 7.18D-07 2.92D-07 338.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6524908907 - (electrostatic) solvation energy = 595.6524908907 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652490890714 - One-electron energy = -1005.504263642647 - Two-electron energy = 320.582167873613 - Nuclear repulsion energy = 82.804354758148 - COSMO energy = 6.465250120172 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0759 - 2 -25.8134 - 3 -11.2179 - 4 -10.4687 - 5 -7.9325 - 6 -7.9292 - 7 -7.9291 - 8 -1.2383 - 9 -1.0832 - 10 -0.9077 - 11 -0.6002 - 12 -0.5959 - 13 -0.4855 - 14 -0.4338 - 15 -0.4325 - 16 -0.3484 - 17 -0.3483 - 18 -0.3295 - 19 0.1667 - 20 0.3093 - 21 0.3440 - 22 0.4639 - 23 0.7304 - 24 0.8090 - 25 0.8097 - 26 0.8642 - 27 0.9543 - 28 0.9782 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238270D+00 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826048 2 F s 10 -0.253041 2 F s - 11 0.230064 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.083244D+00 - MO Center= 2.2D-01, -7.2D-01, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.508858 6 Cl s 34 0.411120 6 Cl s - 26 -0.405079 6 Cl s 6 0.312677 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.076775D-01 - MO Center= -6.6D-03, 2.8D-01, 1.5D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.591605 1 C s 34 -0.332798 6 Cl s - 30 -0.284568 6 Cl s 26 0.236087 6 Cl s - 1 -0.185565 1 C s 2 0.182664 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.001687D-01 - MO Center= -1.5D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.320234 1 C px 7 0.259980 1 C px - 21 0.218162 4 H s 23 -0.211263 5 H s - 5 -0.202152 1 C pz 9 -0.165479 1 C pz - 22 0.163351 4 H s 24 -0.158928 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.958705D-01 - MO Center= 5.8D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317548 1 C pz 9 0.283043 1 C pz - 19 0.230540 3 H s 3 0.187754 1 C px - 7 0.166161 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.855333D-01 - MO Center= 2.2D-01, -6.7D-01, 1.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.481007 6 Cl py 36 0.371022 6 Cl py - 8 -0.236924 1 C py 4 -0.226009 1 C py - 28 -0.226633 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.338105D-01 - MO Center= 3.3D-01, -1.0D+00, 3.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.497876 6 Cl pz 37 0.456643 6 Cl pz - 31 0.274578 6 Cl px 35 0.251779 6 Cl px - 29 -0.230702 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.325210D-01 - MO Center= 2.9D-01, -1.1D+00, 2.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.500752 6 Cl px 35 0.460289 6 Cl px - 33 -0.289042 6 Cl pz 37 -0.265683 6 Cl pz - 27 -0.231983 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.484319D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.583446 2 F px 12 0.463559 2 F px - 18 -0.273146 2 F pz 14 -0.217196 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.483188D-01 - MO Center= 9.4D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.490633 2 F py 13 0.390624 2 F py - 18 -0.375793 2 F pz 14 -0.297795 2 F pz - 16 -0.181417 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.294752D-01 - MO Center= 8.6D-01, 2.2D+00, 1.9D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.407336 2 F pz 17 0.378121 2 F py - 14 0.332672 2 F pz 20 -0.318603 3 H s - 6 0.309278 1 C s 13 0.308313 2 F py - 9 0.212769 1 C pz 16 0.186578 2 F px - 12 0.152458 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.667233D-01 - MO Center= 7.6D-02, -3.6D-02, 8.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.881231 1 C py 6 -0.795923 1 C s - 36 0.766975 6 Cl py 34 0.471881 6 Cl s - 4 0.342567 1 C py 32 0.303576 6 Cl py - 7 -0.161473 1 C px 35 -0.158035 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.092802D-01 - MO Center= -3.7D-01, 7.8D-01, -4.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.957392 1 C s 24 -1.376768 5 H s - 22 -1.358751 4 H s 9 -0.646216 1 C pz - 7 -0.427243 1 C px 8 0.263328 1 C py - 20 -0.182966 3 H s 30 0.177631 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.440180D-01 - MO Center= -3.5D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.517595 4 H s 24 -1.500666 5 H s - 7 -1.238111 1 C px 9 0.739190 1 C pz - 3 -0.244334 1 C px 8 -0.163153 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.639237D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.063282 3 H s 9 -1.086832 1 C pz - 6 -0.922013 1 C s 7 -0.571513 1 C px - 8 -0.536935 1 C py 22 -0.315416 4 H s - 24 -0.314443 5 H s 15 -0.271445 2 F s - 5 -0.210424 1 C pz 18 0.209134 2 F pz - - Vector 23 Occ=0.000000D+00 E= 7.304063D-01 - MO Center= 4.0D-01, -1.6D+00, 3.0D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.717904 6 Cl s 30 1.696426 6 Cl s - 32 -0.504931 6 Cl py 26 -0.379335 6 Cl s - 36 0.304298 6 Cl py 8 -0.262288 1 C py - 28 0.152835 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.090117D-01 - MO Center= 3.1D-01, -1.0D+00, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.997966 6 Cl pz 37 -0.920554 6 Cl pz - 31 0.533996 6 Cl px 35 -0.487184 6 Cl px - 36 -0.328142 6 Cl py 32 0.309739 6 Cl py - 29 -0.287708 6 Cl pz 19 0.219318 3 H s - 9 -0.205075 1 C pz 5 0.154768 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.096815D-01 - MO Center= 2.9D-01, -1.0D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.003215 6 Cl px 35 -0.926328 6 Cl px - 33 -0.578748 6 Cl pz 37 0.534942 6 Cl pz - 27 -0.289258 6 Cl px 7 -0.245482 1 C px - 23 -0.195824 5 H s 21 0.194781 4 H s - 29 0.166865 6 Cl pz 3 0.163222 1 C px - - Vector 26 Occ=0.000000D+00 E= 8.642109D-01 - MO Center= 2.1D-01, -7.3D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.523599 6 Cl py 34 1.347104 6 Cl s - 8 1.000235 1 C py 32 -0.995485 6 Cl py - 30 -0.879483 6 Cl s 35 -0.370588 6 Cl px - 6 -0.353395 1 C s 4 -0.305252 1 C py - 37 -0.285886 6 Cl pz 28 0.276054 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.542763D-01 - MO Center= 6.6D-02, 4.3D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.263045 1 C px 9 -0.727989 1 C pz - 3 -0.655358 1 C px 35 -0.556716 6 Cl px - 23 0.475445 5 H s 21 -0.467384 4 H s - 5 0.376747 1 C pz 31 0.349639 6 Cl px - 37 0.322464 6 Cl pz 33 -0.202685 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.782164D-01 - MO Center= -1.1D-01, 3.6D-01, -1.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.345257 1 C pz 7 0.745854 1 C px - 5 -0.716204 1 C pz 37 -0.537595 6 Cl pz - 19 -0.438298 3 H s 3 -0.407978 1 C px - 33 0.322981 6 Cl pz 21 0.313886 4 H s - 23 0.302718 5 H s 35 -0.294589 6 Cl px - - - center of mass - -------------- - x = 0.77377650 y = 0.37440576 z = 1.33504222 - - moments of inertia (a.u.) - ------------------ - 796.291860781052 -82.086899521235 -74.276557101629 - -82.086899521235 231.090625169821 -271.808266290209 - -74.276557101629 -271.808266290209 642.520817966581 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.31 2.00 1.96 5.91 1.10 2.97 0.89 2.48 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.916758 0.000000 25.133796 - 1 0 1 0 -2.433791 0.000000 14.396788 - 1 0 0 1 -3.738767 0.000000 43.687679 - - 2 2 0 0 -22.231901 0.000000 41.014129 - 2 1 1 0 -6.465830 0.000000 47.680282 - 2 1 0 1 -6.409878 0.000000 69.070390 - 2 0 2 0 -39.425565 0.000000 298.676662 - 2 0 1 1 -15.323314 0.000000 144.907102 - 2 0 0 2 -33.288170 0.000000 152.558646 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.126416 1.278791 -0.004057 -0.001297 -0.001411 -0.002870 - 2 F 1.785669 4.556266 3.983538 0.002406 0.007554 0.006305 - 3 H 0.688813 2.314208 1.604417 0.000489 -0.002761 -0.000360 - 4 H 0.731411 1.679292 -1.802938 0.000392 0.000036 -0.001142 - 5 H -2.157259 1.304265 -0.092233 -0.001219 -0.000214 -0.000133 - 6 Cl 0.621077 -2.328242 0.479466 -0.000770 -0.003204 -0.001800 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65249089071358 - neb: sum0a,sum0b,sum0,sum0_old= 1.5861780299357087E-002 1.2313809398950659E-002 1.2313809398950659E-002 1.5861780299357087E-002 1 T 0.10000000000000002 - neb: imax,Gmax= 114 3.7622207402576248E-002 - - neb: Path Energy # 6 - neb: ---------------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.75917683797093 - neb: 3 -595.73946218618983 - neb: 4 -595.68783872284189 - neb: 5 -595.64464402298256 - neb: 6 -595.64108104457148 - neb: 7 -595.64763157439324 - neb: 8 -595.65185501172175 - neb: 9 -595.65249089071358 - neb: 10 -595.64653344787507 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264208007558 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.75917683797093 -C -0.126147 1.212848 0.021194 -F -0.229550 2.626412 0.187640 -H 0.433158 0.929266 0.887922 -H 0.406877 0.941295 -0.884425 -H -1.093004 0.729720 -0.004353 -Cl 0.313280 -1.807168 0.159441 - 6 - energy= -595.73946218618983 -C -0.111328 1.186261 0.033332 -F -0.076360 2.626603 0.457935 -H 0.430956 0.910716 0.889472 -H 0.397613 0.949637 -0.908653 -H -1.112897 0.736117 -0.018572 -Cl 0.328700 -1.676140 0.187507 - 6 - energy= -595.68783872284189 -C -0.101396 1.058973 0.022070 -F 0.063700 2.672517 0.706567 -H 0.432859 0.978258 0.907127 -H 0.408788 0.930709 -0.930169 -H -1.132580 0.716393 -0.021901 -Cl 0.318339 -1.599421 0.180817 - 6 - energy= -595.64464402298256 -C -0.087606 0.885460 0.003618 -F 0.184186 2.730842 0.926749 -H 0.415821 1.079586 0.901132 -H 0.413877 0.914942 -0.945608 -H -1.145089 0.700830 -0.027172 -Cl 0.307340 -1.522922 0.174071 - 6 - energy= -595.64108104457148 -C -0.071182 0.740555 -0.002854 -F 0.328984 2.737567 1.174385 -H 0.390473 1.173688 0.880035 -H 0.411243 0.903212 -0.950111 -H -1.145250 0.692054 -0.032041 -Cl 0.296230 -1.423872 0.168061 - 6 - energy= -595.64763157439324 -C -0.066861 0.681728 -0.002641 -F 0.520874 2.668131 1.468595 -H 0.376311 1.219124 0.864220 -H 0.400426 0.891186 -0.950792 -H -1.144509 0.688055 -0.035058 -Cl 0.287711 -1.342807 0.178111 - 6 - energy= -595.65185501172175 -C -0.065393 0.669560 -0.001359 -F 0.732320 2.548801 1.783348 -H 0.370707 1.227026 0.857613 -H 0.393767 0.889353 -0.950567 -H -1.141540 0.687356 -0.041512 -Cl 0.298384 -1.283251 0.205340 - 6 - energy= -595.65249089071358 -C -0.066897 0.676707 -0.002147 -F 0.944935 2.411071 2.107997 -H 0.364504 1.224625 0.849021 -H 0.387046 0.888643 -0.954073 -H -1.141572 0.690187 -0.048807 -Cl 0.328660 -1.232052 0.253722 - 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+01 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 6 -595.678304 -595.644644 -595.762642 -595.641081 0.03762 0.00827 0.00569 0.02120 345.2 - - - it,converged= 6 F - neb: iteration # 7 - neb: using fixed point - neb: ||,= 8.1249002417474028E-002 8.8550129348875073E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.23482277 2.29285767 0.04523389 2.000 - 2 -0.43343126 4.96313514 0.35584817 1.720 - 3 0.82029813 1.74390516 1.67857380 1.300 - 4 0.76876633 1.78717154 -1.66862911 1.300 - 5 -2.06490443 1.38641547 -0.00590779 1.300 - 6 0.59365032 -3.41437012 0.30318135 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 172 ) 172 - 2 ( 23, 359 ) 359 - 3 ( 10, 129 ) 129 - 4 ( 11, 147 ) 147 - 5 ( 14, 140 ) 140 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 106 - molecular surface = 90.085 angstrom**2 - molecular volume = 55.588 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 345.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 345.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.681D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7595087972 9.57D-03 3.51D-03 338.8 - 2 -595.7595154863 9.76D-05 4.09D-05 338.9 - 3 -595.7595156603 8.18D-06 3.05D-06 338.9 - 4 -595.7595157011 8.38D-07 3.65D-07 339.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7595157011 - (electrostatic) solvation energy = 595.7595157011 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.759515701117 - One-electron energy = -1003.229670936530 - Two-electron energy = 319.045892183766 - Nuclear repulsion energy = 81.879385530115 - COSMO energy = 6.544877521533 - - Time for solution = 0.3s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1074 - 3 -11.2212 - 4 -10.3611 - 5 -7.8240 - 6 -7.8240 - 7 -7.8240 - 8 -1.5351 - 9 -0.9474 - 10 -0.9247 - 11 -0.6615 - 12 -0.6537 - 13 -0.6199 - 14 -0.5054 - 15 -0.5035 - 16 -0.3625 - 17 -0.3624 - 18 -0.3590 - 19 0.3030 - 20 0.3480 - 21 0.3646 - 22 0.3835 - 23 0.7441 - 24 0.8674 - 25 0.8730 - 26 0.8828 - 27 0.9569 - 28 0.9598 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.474171D-01 - MO Center= 1.9D-01, -9.4D-01, 1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.471688 6 Cl s 30 0.467878 6 Cl s - 26 -0.391427 6 Cl s 6 0.294456 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.247236D-01 - MO Center= 1.1D-03, 4.1D-01, 7.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.490249 1 C s 34 -0.312073 6 Cl s - 30 -0.296647 6 Cl s 26 0.251204 6 Cl s - 15 -0.240940 2 F s 2 0.180212 1 C s - 1 -0.169952 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.615142D-01 - MO Center= -1.7D-01, 1.9D+00, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.327105 2 F pz 14 0.304149 2 F pz - 16 0.235920 2 F px 5 0.220833 1 C pz - 12 0.218913 2 F px 9 0.207367 1 C pz - - Vector 12 Occ=2.000000D+00 E=-6.537332D-01 - MO Center= -2.0D-01, 2.0D+00, 5.1D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.351105 2 F px 12 0.325773 2 F px - 18 -0.237585 2 F pz 14 -0.220241 2 F pz - 7 0.214368 1 C px 3 0.210153 1 C px - - Vector 13 Occ=2.000000D+00 E=-6.198742D-01 - MO Center= -1.8D-01, 2.1D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.473117 2 F py 13 0.399210 2 F py - 4 -0.268257 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.053526D-01 - MO Center= -1.9D-01, 1.7D+00, 2.5D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.364827 2 F px 12 0.306331 2 F px - 3 -0.250040 1 C px 18 0.251265 2 F pz - 14 0.211509 2 F pz 19 -0.211274 3 H s - 20 -0.204534 3 H s 24 0.192637 5 H s - 23 0.177937 5 H s 5 -0.173633 1 C pz - - Vector 15 Occ=2.000000D+00 E=-5.034818D-01 - MO Center= -1.1D-01, 1.7D+00, -7.3D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.350952 2 F pz 14 0.294406 2 F pz - 5 -0.248993 1 C pz 22 0.246984 4 H s - 16 -0.240690 2 F px 21 0.226431 4 H s - 12 -0.201606 2 F px 3 0.174145 1 C px - 24 -0.150148 5 H s - - Vector 16 Occ=2.000000D+00 E=-3.625097D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.570848 6 Cl pz 33 0.540264 6 Cl pz - 29 -0.258615 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623539D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.572399 6 Cl px 31 0.542088 6 Cl px - 27 -0.259451 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.589880D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574692 6 Cl py 32 0.551807 6 Cl py - 28 -0.263272 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.029972D-01 - MO Center= -5.4D-02, 9.8D-01, 6.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.862720 1 C s 20 -1.125496 3 H s - 22 -0.982004 4 H s 24 -0.968016 5 H s - 8 -0.893981 1 C py 15 0.271258 2 F s - 4 -0.211226 1 C py 7 0.153601 1 C px - - Vector 20 Occ=0.000000D+00 E= 3.479533D-01 - MO Center= -1.7D-01, 1.1D+00, -2.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.049315 1 C s 22 -1.042166 4 H s - 24 -0.854000 5 H s 9 -0.840820 1 C pz - 20 0.795463 3 H s 7 -0.450281 1 C px - 15 -0.427424 2 F s 8 0.406835 1 C py - 17 0.355161 2 F py 5 -0.184701 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.646196D-01 - MO Center= -4.0D-01, 8.5D-01, -3.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.540630 5 H s 22 1.404897 4 H s - 7 -1.204785 1 C px 9 0.647121 1 C pz - 3 -0.283040 1 C px 5 0.153638 1 C pz - 16 0.152601 2 F px - - Vector 22 Occ=0.000000D+00 E= 3.835496D-01 - MO Center= 2.4D-01, 1.1D+00, 6.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.580221 3 H s 9 -0.941515 1 C pz - 6 -0.886184 1 C s 8 -0.576540 1 C py - 15 0.503824 2 F s 7 -0.499967 1 C px - 24 -0.414122 5 H s 17 -0.395930 2 F py - 22 -0.367419 4 H s 5 -0.205928 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.440799D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743653 6 Cl s 34 -1.608049 6 Cl s - 26 -0.416259 6 Cl s 6 -0.401655 1 C s - 4 -0.262819 1 C py 32 -0.196651 6 Cl py - 20 0.188889 3 H s 36 0.177047 6 Cl py - 8 0.150372 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.673792D-01 - MO Center= 2.6D-01, -1.4D+00, 1.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.849683 6 Cl px 33 -0.784895 6 Cl pz - 35 -0.784603 6 Cl px 37 0.724532 6 Cl pz - 7 -0.386982 1 C px 9 0.357473 1 C pz - 21 0.249807 4 H s 27 -0.247017 6 Cl px - 29 0.228201 6 Cl pz 23 -0.180240 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.729665D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.833877 6 Cl pz 31 0.805492 6 Cl px - 37 -0.773457 6 Cl pz 35 -0.745842 6 Cl px - 9 -0.357946 1 C pz 7 -0.320425 1 C px - 29 -0.242126 6 Cl pz 27 -0.233968 6 Cl px - 23 -0.197899 5 H s 32 -0.184898 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.828010D-01 - MO Center= 1.9D-01, -9.8D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.016334 6 Cl py 36 -0.914682 6 Cl py - 4 -0.496786 1 C py 8 0.372679 1 C py - 6 -0.337946 1 C s 28 -0.296886 6 Cl py - 33 0.278561 6 Cl pz 37 -0.263288 6 Cl pz - 20 0.232215 3 H s 19 0.187964 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.569426D-01 - MO Center= -1.5D-01, 1.0D+00, -8.7D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.207244 1 C pz 7 0.778274 1 C px - 5 -0.639306 1 C pz 19 -0.519529 3 H s - 3 -0.413541 1 C px 33 0.315267 6 Cl pz - 37 -0.316603 6 Cl pz 23 0.294961 5 H s - 21 0.251522 4 H s 31 0.185858 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.598428D-01 - MO Center= -4.0D-02, 9.1D-01, 1.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.122816 1 C px 9 -0.717802 1 C pz - 3 -0.618692 1 C px 21 -0.470317 4 H s - 23 0.447425 5 H s 5 0.399818 1 C pz - 35 -0.361301 6 Cl px 31 0.359231 6 Cl px - 33 -0.242313 6 Cl pz 37 0.243359 6 Cl pz - - - center of mass - -------------- - x = 0.13374743 y = 0.10675774 z = 0.25959032 - - moments of inertia (a.u.) - ------------------ - 952.808773442794 119.253670849934 -0.947978120443 - 119.253670849934 27.532677700621 3.376235794781 - -0.947978120443 3.376235794781 967.058857761929 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.03 - 3 H 1 0.78 0.49 0.28 - 4 H 1 0.79 0.49 0.31 - 5 H 1 0.79 0.49 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.497497 0.000000 4.306398 - 1 0 1 0 2.238746 0.000000 5.298562 - 1 0 0 1 -0.420072 0.000000 8.632157 - - 2 2 0 0 -20.559434 0.000000 13.540487 - 2 1 1 0 2.777756 0.000000 -57.107481 - 2 1 0 1 -0.069822 0.000000 1.714214 - 2 0 2 0 -40.233988 0.000000 459.579603 - 2 0 1 1 0.409512 0.000000 -1.143598 - 2 0 0 2 -20.246414 0.000000 8.316518 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.234823 2.292858 0.045234 -0.006089 -0.003064 -0.006001 - 2 F -0.433431 4.963135 0.355848 0.008379 -0.000122 0.013486 - 3 H 0.820298 1.743905 1.678574 -0.000864 0.012941 0.000194 - 4 H 0.768766 1.787172 -1.668629 -0.000067 -0.009114 -0.004509 - 5 H -2.064904 1.386415 -0.005908 -0.000662 -0.007695 -0.003575 - 6 Cl 0.593650 -3.414370 0.303181 -0.000697 0.007053 0.000405 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.36 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75951570111670 + neb: final energy -595.52381398913133 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58529688 1.02013884 -1.14520097 2.000 + 2 0.47977750 4.74996019 2.76744515 1.720 + 3 -0.16071393 2.64771418 -0.09216485 1.300 + 4 0.80564235 0.92849023 -2.55054581 1.300 + 5 -2.29346491 0.69325619 -0.16857995 1.300 + 6 0.76897455 -1.81421690 1.22004727 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 105.421 angstrom**2 + molecular volume = 65.033 angstrom**3 + G(cav/disp) = 1.387 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -158137,31 +105893,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.20632888 2.24313343 0.07353029 2.000 - 2 -0.13942524 4.95755090 0.87189340 1.720 - 3 0.82177646 1.70378568 1.68457082 1.300 - 4 0.75174374 1.80706283 -1.70906920 1.300 - 5 -2.09956788 1.40374557 -0.02918755 1.300 - 6 0.62049844 -3.16717536 0.35243505 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 17, 167 ) 167 - 2 ( 24, 367 ) 367 - 3 ( 10, 121 ) 121 - 4 ( 9, 146 ) 146 - 5 ( 14, 143 ) 143 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 89.380 angstrom**2 - molecular volume = 55.111 angstrom**3 - G(cav/disp) = 1.307 kcal/mol ...... end of -cosmo- initialization ...... @@ -158197,7 +105928,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 346.1s + Forming initial guess at 344.7s Loading old vectors from job with title : @@ -158205,7 +105936,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 346.1s + Starting SCF solution at 344.7s @@ -158218,293 +105949,280 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.734D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7407372644 1.59D-02 4.20D-03 339.6 - 2 -595.7407562542 1.60D-04 5.56D-05 339.7 - 3 -595.7407563547 8.44D-06 3.49D-06 339.7 - 4 -595.7407565122 2.14D-06 9.23D-07 339.8 - 5 -595.7407564109 1.11D-06 3.95D-07 339.9 - 6 -595.7407564150 1.27D-06 4.54D-07 340.0 - 7 -595.7407564240 5.59D-07 1.85D-07 340.1 + 1 -595.5919431810 6.83D-02 1.83D-02 344.8 + 2 -595.5923858209 4.06D-03 1.74D-03 344.9 + 3 -595.5923901174 5.10D-04 4.12D-04 345.1 + 4 -595.5923901979 1.18D-04 9.78D-05 345.3 + 5 -595.5923902014 2.77D-05 2.30D-05 345.6 + 6 -595.5923902051 6.51D-06 5.39D-06 345.7 + 7 -595.5923902076 1.52D-06 1.26D-06 345.9 + 8 -595.5923902010 3.52D-07 2.91D-07 346.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7407564240 - (electrostatic) solvation energy = 595.7407564240 (******** kcal/mol) + sol phase energy = -595.5923902010 + (electrostatic) solvation energy = 595.5923902010 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.740756423962 - One-electron energy = -1005.191496781163 - Two-electron energy = 320.134056795454 - Nuclear repulsion energy = 82.717265263499 - COSMO energy = 6.599418298247 + Total SCF energy = -595.592390200986 + One-electron energy = -1011.019433029078 + Two-electron energy = 323.428487960446 + Nuclear repulsion energy = 85.111160569172 + COSMO energy = 6.887394298475 - Time for solution = 0.6s + Time for solution = 1.3s Final eigenvalues ----------------- 1 - 1 -103.9719 - 2 -26.0915 - 3 -11.2248 - 4 -10.3609 - 5 -7.8237 - 6 -7.8237 - 7 -7.8237 - 8 -1.5047 - 9 -0.9509 - 10 -0.9200 - 11 -0.6540 - 12 -0.6309 - 13 -0.5900 - 14 -0.5053 - 15 -0.5031 - 16 -0.3627 - 17 -0.3625 - 18 -0.3572 - 19 0.2927 - 20 0.3143 - 21 0.3589 - 22 0.3894 - 23 0.7445 - 24 0.8650 - 25 0.8753 - 26 0.8997 - 27 0.9585 - 28 0.9688 + 1 -104.0603 + 2 -25.8079 + 3 -11.2297 + 4 -10.4520 + 5 -7.9155 + 6 -7.9129 + 7 -7.9127 + 8 -1.2348 + 9 -1.0692 + 10 -0.9307 + 11 -0.6814 + 12 -0.5627 + 13 -0.4484 + 14 -0.4269 + 15 -0.4177 + 16 -0.3453 + 17 -0.3447 + 18 -0.3283 + 19 0.1271 + 20 0.2582 + 21 0.3807 + 22 0.4315 + 23 0.7304 + 24 0.8093 + 25 0.8394 + 26 0.8787 + 27 0.9245 + 28 1.0478 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.508970D-01 - MO Center= 2.1D-01, -8.3D-01, 1.5D-01, r^2= 2.6D+00 + Vector 8 Occ=2.000000D+00 E=-1.234803D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.463994 6 Cl s 34 0.465895 6 Cl s - 26 -0.387939 6 Cl s 6 0.301541 1 C s + 15 0.828272 2 F s 10 -0.253149 2 F s + 11 0.229340 2 F s - Vector 10 Occ=2.000000D+00 E=-9.199911D-01 - MO Center= 3.5D-02, 3.8D-01, 1.2D-01, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-1.069239D+00 + MO Center= 1.6D-01, -4.3D-01, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.496470 1 C s 34 -0.322028 6 Cl s - 30 -0.301506 6 Cl s 26 0.256336 6 Cl s - 15 -0.221505 2 F s 2 0.180436 1 C s - 1 -0.170703 1 C s + 30 0.473166 6 Cl s 34 0.395337 6 Cl s + 26 -0.379876 6 Cl s 6 0.359277 1 C s - Vector 11 Occ=2.000000D+00 E=-6.540298D-01 - MO Center= -8.3D-02, 1.8D+00, 2.3D-01, r^2= 1.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.306832D-01 + MO Center= -5.8D-02, 1.5D-01, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.253919 1 C pz 18 0.248961 2 F pz - 14 0.231899 2 F pz 17 -0.222608 2 F py - 9 0.212560 1 C pz 13 -0.198522 2 F py - 16 0.178195 2 F px 12 0.164628 2 F px - 19 0.156470 3 H s + 6 0.542595 1 C s 34 -0.366864 6 Cl s + 30 -0.330433 6 Cl s 26 0.274713 6 Cl s + 2 0.182417 1 C s 1 -0.176465 1 C s - Vector 12 Occ=2.000000D+00 E=-6.308914D-01 - MO Center= -1.3D-01, 1.9D+00, 1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.813830D-01 + MO Center= -2.5D-01, 4.7D-01, -6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.358199 2 F px 12 0.329308 2 F px - 7 0.234734 1 C px 3 0.225151 1 C px - 18 -0.206068 2 F pz 14 -0.189531 2 F pz + 3 0.307702 1 C px 7 0.274214 1 C px + 5 -0.255270 1 C pz 21 0.235872 4 H s + 9 -0.230158 1 C pz 23 -0.202637 5 H s - Vector 13 Occ=2.000000D+00 E=-5.900423D-01 - MO Center= -6.3D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-5.627474D-01 + MO Center= -2.1D-01, 5.5D-01, -2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.381618 2 F py 13 0.318358 2 F py - 18 0.311849 2 F pz 14 0.269017 2 F pz - 4 -0.242083 1 C py 8 -0.163676 1 C py + 4 0.316135 1 C py 8 0.272850 1 C py + 19 0.237287 3 H s 20 0.173756 3 H s + 5 0.171810 1 C pz - Vector 14 Occ=2.000000D+00 E=-5.053454D-01 - MO Center= -1.7D-01, 1.7D+00, 6.9D-02, r^2= 1.7D+00 + Vector 13 Occ=2.000000D+00 E=-4.483914D-01 + MO Center= 2.2D-01, -6.4D-01, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.379942 2 F px 12 0.320334 2 F px - 3 -0.254043 1 C px 18 -0.219034 2 F pz - 24 0.216890 5 H s 22 -0.215217 4 H s - 23 0.193577 5 H s 21 -0.191615 4 H s - 14 -0.184679 2 F pz + 32 0.462214 6 Cl py 36 0.409054 6 Cl py + 28 -0.218335 6 Cl py 33 -0.212197 6 Cl pz + 37 -0.179105 6 Cl pz 9 0.165609 1 C pz - Vector 15 Occ=2.000000D+00 E=-5.031204D-01 - MO Center= 7.5D-03, 1.8D+00, 3.9D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.269471D-01 + MO Center= 4.0D-01, -9.2D-01, 6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.333024 2 F pz 14 0.283243 2 F pz - 17 -0.245988 2 F py 5 -0.238080 1 C pz - 16 0.229921 2 F px 19 -0.222070 3 H s - 13 -0.203077 2 F py 12 0.194678 2 F px - 20 -0.179980 3 H s 3 -0.150232 1 C px + 33 -0.398081 6 Cl pz 31 0.384814 6 Cl px + 37 -0.373123 6 Cl pz 35 0.363178 6 Cl px + 32 -0.188052 6 Cl py 29 0.185567 6 Cl pz + 27 -0.179453 6 Cl px 36 -0.178258 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.627145D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.177192D-01 + MO Center= 3.1D-01, -7.0D-01, 5.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.547696 6 Cl pz 33 0.518111 6 Cl pz - 29 -0.248043 6 Cl pz 35 0.183231 6 Cl px - 31 0.173437 6 Cl px + 31 0.419908 6 Cl px 35 0.396121 6 Cl px + 33 0.299542 6 Cl pz 37 0.278259 6 Cl pz + 32 0.207892 6 Cl py 36 0.197706 6 Cl py + 27 -0.195656 6 Cl px - Vector 17 Occ=2.000000D+00 E=-3.624994D-01 - MO Center= 3.3D-01, -1.7D+00, 1.9D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.452769D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.552240 6 Cl px 31 0.522470 6 Cl px - 27 -0.250103 6 Cl px 37 -0.179485 6 Cl pz - 33 -0.169718 6 Cl pz + 16 0.616037 2 F px 12 0.487838 2 F px + 18 -0.174413 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.571833D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.6D+00 + Vector 17 Occ=2.000000D+00 E=-3.447415D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.572631 6 Cl py 32 0.547552 6 Cl py - 28 -0.261264 6 Cl py + 17 0.533520 2 F py 13 0.422125 2 F py + 18 -0.322713 2 F pz 14 -0.256226 2 F pz + 16 -0.160158 2 F px - Vector 19 Occ=0.000000D+00 E= 2.927461D-01 - MO Center= 9.5D-03, 1.3D+00, 2.7D-01, r^2= 2.2D+00 + Vector 18 Occ=2.000000D+00 E=-3.282652D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.146010 3 H s 6 -0.976692 1 C s - 8 0.959502 1 C py 15 -0.424398 2 F s - 24 0.400905 5 H s 22 0.369251 4 H s - 17 0.327069 2 F py 4 0.317220 1 C py - 7 -0.270386 1 C px 9 -0.256008 1 C pz + 18 0.487851 2 F pz 14 0.394777 2 F pz + 17 0.327192 2 F py 20 -0.325184 3 H s + 6 0.287982 1 C s 13 0.266096 2 F py + 8 0.209514 1 C py - Vector 20 Occ=0.000000D+00 E= 3.142581D-01 - MO Center= -3.3D-01, 9.0D-01, -4.2D-01, r^2= 2.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.271339D-01 + MO Center= -1.4D-01, 1.8D-01, -3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.913811 1 C s 22 -1.233327 4 H s - 24 -1.216672 5 H s 9 -0.506982 1 C pz - 7 -0.282718 1 C px 17 0.222552 2 F py - 15 -0.202848 2 F s 30 0.174312 6 Cl s - 20 -0.171581 3 H s 1 -0.164745 1 C s + 9 -0.567779 1 C pz 8 0.518884 1 C py + 36 0.464336 6 Cl py 7 -0.410406 1 C px + 37 -0.373172 6 Cl pz 6 -0.350125 1 C s + 34 0.329357 6 Cl s 4 0.240469 1 C py + 5 -0.234092 1 C pz 32 0.221741 6 Cl py - Vector 21 Occ=0.000000D+00 E= 3.589143D-01 - MO Center= -3.4D-01, 8.7D-01, -4.0D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 2.582417D-01 + MO Center= -4.3D-01, 3.9D-01, -6.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.446498 5 H s 22 1.422661 4 H s - 7 -1.163769 1 C px 9 0.644537 1 C pz - 3 -0.282184 1 C px 5 0.157822 1 C pz - 8 -0.156746 1 C py + 6 1.760558 1 C s 24 -1.208816 5 H s + 22 -1.121372 4 H s 8 -0.332451 1 C py + 9 -0.181680 1 C pz 7 -0.175656 1 C px - Vector 22 Occ=0.000000D+00 E= 3.893711D-01 - MO Center= 3.0D-01, 9.9D-01, 6.7D-01, r^2= 2.3D+00 + Vector 21 Occ=0.000000D+00 E= 3.806707D-01 + MO Center= -3.7D-01, 3.6D-01, -8.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.842181 3 H s 9 -1.192107 1 C pz - 6 -0.767985 1 C s 7 -0.611642 1 C px - 22 -0.586014 4 H s 24 -0.517060 5 H s - 15 0.384221 2 F s 8 -0.380454 1 C py - 17 -0.325686 2 F py 5 -0.244906 1 C pz + 22 2.021855 4 H s 24 -1.914200 5 H s + 7 -1.487342 1 C px 9 1.174517 1 C pz + 3 -0.247694 1 C px 5 0.181768 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.444609D-01 - MO Center= 3.1D-01, -1.6D+00, 1.6D-01, r^2= 2.6D+00 + Vector 22 Occ=0.000000D+00 E= 4.314721D-01 + MO Center= -1.0D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.737124 6 Cl s 34 -1.597044 6 Cl s - 26 -0.415835 6 Cl s 6 -0.353535 1 C s - 4 -0.255276 1 C py 32 -0.231062 6 Cl py - 36 0.215557 6 Cl py 20 0.202283 3 H s - 8 0.172282 1 C py + 20 2.080672 3 H s 6 -1.472713 1 C s + 8 -0.971221 1 C py 9 -0.654020 1 C pz + 7 -0.268607 1 C px 15 -0.230880 2 F s + 30 -0.230265 6 Cl s 18 0.227660 2 F pz + 4 -0.217454 1 C py 34 0.181157 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.649936D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 + Vector 23 Occ=0.000000D+00 E= 7.303886D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.932930 6 Cl px 35 -0.857127 6 Cl px - 33 -0.664268 6 Cl pz 37 0.610327 6 Cl pz - 7 -0.425027 1 C px 9 0.316016 1 C pz - 27 -0.271551 6 Cl px 21 0.246663 4 H s - 23 -0.213399 5 H s 29 0.193352 6 Cl pz + 30 1.658587 6 Cl s 34 -1.600449 6 Cl s + 32 -0.397850 6 Cl py 26 -0.381005 6 Cl s + 36 0.309150 6 Cl py 20 0.286251 3 H s + 33 0.249857 6 Cl pz 6 -0.214238 1 C s + 31 0.211250 6 Cl px 37 -0.191055 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.752635D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.093454D-01 + MO Center= 2.5D-01, -6.0D-01, 3.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.950923 6 Cl pz 37 -0.883538 6 Cl pz - 31 0.691245 6 Cl px 35 -0.640811 6 Cl px - 9 -0.484840 1 C pz 7 -0.321513 1 C px - 29 -0.276009 6 Cl pz 20 0.255323 3 H s - 27 -0.200719 6 Cl px 19 0.191709 3 H s + 33 0.765296 6 Cl pz 37 -0.698815 6 Cl pz + 32 0.643163 6 Cl py 36 -0.573684 6 Cl py + 31 0.421145 6 Cl px 35 -0.375215 6 Cl px + 19 0.249267 3 H s 5 0.229914 1 C pz + 9 -0.227282 1 C pz 29 -0.221946 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.997140D-01 - MO Center= 2.2D-01, -9.5D-01, 1.5D-01, r^2= 3.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.393823D-01 + MO Center= 4.2D-01, -9.5D-01, 6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.062853 6 Cl py 36 -0.956770 6 Cl py - 4 -0.472446 1 C py 8 0.359211 1 C py - 28 -0.309941 6 Cl py 6 -0.283915 1 C s - 20 0.230848 3 H s 19 0.171439 3 H s - 33 0.171904 6 Cl pz 37 -0.168106 6 Cl pz + 31 1.008755 6 Cl px 35 -0.980355 6 Cl px + 37 0.704713 6 Cl pz 33 -0.686134 6 Cl pz + 24 -0.325584 5 H s 27 -0.287880 6 Cl px + 22 0.205008 4 H s 36 -0.200326 6 Cl py + 29 0.195773 6 Cl pz 32 0.172245 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.585474D-01 - MO Center= -1.4D-01, 9.6D-01, -8.2D-02, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 8.787257D-01 + MO Center= 1.3D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.265167 1 C pz 7 0.798335 1 C px - 5 -0.642024 1 C pz 19 -0.493390 3 H s - 3 -0.425041 1 C px 37 -0.336027 6 Cl pz - 33 0.329382 6 Cl pz 23 0.292936 5 H s - 21 0.254501 4 H s 20 -0.208396 3 H s + 36 1.180883 6 Cl py 34 1.036929 6 Cl s + 32 -0.881242 6 Cl py 30 -0.723818 6 Cl s + 9 -0.710538 1 C pz 35 -0.533831 6 Cl px + 8 0.525180 1 C py 37 -0.468236 6 Cl pz + 5 0.426350 1 C pz 31 0.389945 6 Cl px - Vector 28 Occ=0.000000D+00 E= 9.687797D-01 - MO Center= -1.6D-02, 8.4D-01, 1.5D-01, r^2= 3.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.245070D-01 + MO Center= -2.0D-01, -3.5D-02, -3.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.071743 1 C px 9 -0.701931 1 C pz - 3 -0.616289 1 C px 21 -0.469069 4 H s - 23 0.443685 5 H s 35 -0.404693 6 Cl px - 5 0.397559 1 C pz 31 0.393482 6 Cl px - 37 0.262459 6 Cl pz 33 -0.255907 6 Cl pz + 8 1.065724 1 C py 37 -0.748970 6 Cl pz + 34 0.699170 6 Cl s 4 -0.546112 1 C py + 33 0.515210 6 Cl pz 35 -0.517595 6 Cl px + 30 -0.495047 6 Cl s 19 -0.453562 3 H s + 7 0.423317 1 C px 22 -0.361149 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.047770D+00 + MO Center= -3.2D-01, 5.0D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.764000 1 C py 4 -0.684269 1 C py + 7 -0.589919 1 C px 6 0.536119 1 C s + 3 0.528707 1 C px 5 0.448392 1 C pz + 32 0.412335 6 Cl py 36 -0.376526 6 Cl py + 30 0.322606 6 Cl s 33 -0.300142 6 Cl pz center of mass -------------- - x = 0.23254068 y = 0.22182267 z = 0.43074030 + x = 0.39599760 y = 0.62827431 z = 1.14022544 moments of inertia (a.u.) ------------------ - 894.744915807232 91.156351244379 1.592733419223 - 91.156351244379 28.161156234543 -38.212778704476 - 1.592733419223 -38.212778704476 899.195680538282 + 667.605248799365 31.095599848156 -33.258463484468 + 31.095599848156 154.515599932951 -106.144923227567 + -33.258463484468 -106.144923227567 561.738610254932 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.23 1.99 0.38 1.51 1.04 1.30 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 - 3 H 1 0.76 0.50 0.26 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 1 C 6 6.73 1.99 0.39 1.51 1.19 1.65 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.46 0.23 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.63 0.45 0.18 + 6 Cl 17 17.45 2.00 1.96 5.91 1.09 2.96 0.92 2.62 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -158513,19 +106231,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.627361 0.000000 7.529625 - 1 0 1 0 1.904244 0.000000 9.149372 - 1 0 0 1 -0.683886 0.000000 14.225932 + 1 1 0 0 -1.061018 0.000000 12.230247 + 1 0 1 0 -2.623355 0.000000 22.298248 + 1 0 0 1 -3.475275 0.000000 35.965314 - 2 2 0 0 -20.501839 0.000000 12.624316 - 2 1 1 0 2.236890 0.000000 -42.595354 - 2 1 0 1 -0.084027 0.000000 2.693388 - 2 0 2 0 -39.320262 0.000000 430.051542 - 2 0 1 1 -0.542590 0.000000 20.656712 - 2 0 0 2 -20.426257 0.000000 14.745349 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -19.451490 0.000000 20.114454 + 2 1 1 0 -1.565242 0.000000 -8.056113 + 2 1 0 1 -2.611107 0.000000 30.267283 + 2 0 2 0 -40.971592 0.000000 273.609795 + 2 0 1 1 -11.132893 0.000000 70.940336 + 2 0 0 2 -26.622858 0.000000 108.644644 NWChem Gradients Module ----------------------- @@ -158542,42 +106257,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.206329 2.243133 0.073530 -0.002797 -0.026146 -0.013977 - 2 F -0.139425 4.957551 0.871893 0.018606 0.015489 0.036131 - 3 H 0.821776 1.703786 1.684571 -0.006389 0.034588 -0.002413 - 4 H 0.751744 1.807063 -1.709069 0.001088 -0.018131 -0.012952 - 5 H -2.099568 1.403746 -0.029188 -0.009412 -0.019192 -0.007880 - 6 Cl 0.620498 -3.167175 0.352435 -0.001096 0.013391 0.001090 + 1 C -0.585297 1.020139 -1.145201 -0.025509 -0.008747 -0.070117 + 2 F 0.479778 4.749960 2.767445 0.001553 0.000751 0.007300 + 3 H -0.160714 2.647714 -0.092165 -0.026047 -0.027014 -0.031004 + 4 H 0.805642 0.928490 -2.550546 0.018996 0.019994 0.043425 + 5 H -2.293465 0.693256 -0.168580 0.045186 0.016149 0.051981 + 6 Cl 0.768975 -1.814217 1.220047 -0.014179 -0.001133 -0.001586 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.74075642396247 + neb: final energy -595.59239020098619 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57954088 1.00770883 -1.08813503 2.000 + 2 1.07708760 6.09649725 3.33972185 1.720 + 3 -0.25318922 2.75023500 0.10267225 1.300 + 4 0.75657223 0.95625475 -2.66342985 1.300 + 5 -2.63414780 0.66656467 -0.79886433 1.300 + 6 0.97888807 -2.62994058 1.48146101 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 126 + molecular surface = 117.069 angstrom**2 + molecular volume = 71.430 angstrom**3 + G(cav/disp) = 1.445 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -158586,31 +106327,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18595663 2.00175715 0.05153661 2.000 - 2 0.13084133 5.04101030 1.35027543 1.720 - 3 0.82305795 1.83864941 1.72041619 1.300 - 4 0.77343065 1.76859218 -1.75048360 1.300 - 5 -2.13641937 1.36427501 -0.03551233 1.300 - 6 0.59968795 -3.01645171 0.33844270 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 166 ) 166 - 2 ( 24, 384 ) 384 - 3 ( 8, 106 ) 106 - 4 ( 11, 153 ) 153 - 5 ( 14, 143 ) 143 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 104 - molecular surface = 89.033 angstrom**2 - molecular volume = 54.834 angstrom**3 - G(cav/disp) = 1.305 kcal/mol ...... end of -cosmo- initialization ...... @@ -158646,7 +106362,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 347.1s + Forming initial guess at 346.2s Loading old vectors from job with title : @@ -158654,7 +106370,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 347.1s + Starting SCF solution at 346.2s @@ -158668,287 +106384,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.943D+04 #integrals = 1.754D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6883330703 1.02D-02 4.82D-03 340.7 - 2 -595.6883450854 1.81D-04 6.81D-05 340.7 - 3 -595.6883455325 2.19D-05 8.71D-06 340.8 - 4 -595.6883454530 2.98D-06 1.14D-06 340.9 - 5 -595.6883455562 6.46D-07 3.07D-07 341.0 + 1 -595.5827012257 6.79D-02 2.56D-02 346.3 + 2 -595.5830861099 4.80D-03 1.73D-03 346.3 + 3 -595.5830908309 4.50D-04 2.39D-04 346.5 + 4 -595.5830908808 7.95D-05 5.46D-05 346.8 + 5 -595.5830908834 1.72D-05 1.41D-05 347.0 + 6 -595.5830908824 4.27D-06 3.69D-06 347.1 + 7 -595.5830908872 1.11D-06 9.72D-07 347.3 + 8 -595.5830908855 3.00D-07 2.59D-07 347.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6883455562 - (electrostatic) solvation energy = 595.6883455562 (******** kcal/mol) + sol phase energy = -595.5830908855 + (electrostatic) solvation energy = 595.5830908855 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.688345556165 - One-electron energy = -1003.125320654685 - Two-electron energy = 319.355283120559 - Nuclear repulsion energy = 81.491025118414 - COSMO energy = 6.590666859547 + Total SCF energy = -595.583090885511 + One-electron energy = -978.657273534298 + Two-electron energy = 307.401066904098 + Nuclear repulsion energy = 69.349560549442 + COSMO energy = 6.323555195247 - Time for solution = 0.4s + Time for solution = 1.2s Final eigenvalues ----------------- 1 - 1 -103.9774 - 2 -26.0244 - 3 -11.2409 - 4 -10.3665 - 5 -7.8294 - 6 -7.8291 - 7 -7.8291 - 8 -1.4172 - 9 -0.9627 - 10 -0.9206 - 11 -0.6398 - 12 -0.6012 - 13 -0.5067 - 14 -0.4984 - 15 -0.4734 - 16 -0.3673 - 17 -0.3669 - 18 -0.3562 - 19 0.2030 - 20 0.3010 - 21 0.3518 - 22 0.3721 - 23 0.7424 - 24 0.8559 - 25 0.8631 - 26 0.9206 - 27 0.9572 - 28 0.9607 + 1 -104.0517 + 2 -25.7715 + 3 -11.3136 + 4 -10.4395 + 5 -7.9027 + 6 -7.9011 + 7 -7.9011 + 8 -1.2086 + 9 -1.0170 + 10 -0.9563 + 11 -0.6676 + 12 -0.5916 + 13 -0.4228 + 14 -0.4164 + 15 -0.4157 + 16 -0.3189 + 17 -0.3189 + 18 -0.3127 + 19 0.0390 + 20 0.2536 + 21 0.3117 + 22 0.3377 + 23 0.7149 + 24 0.7933 + 25 0.8128 + 26 0.8765 + 27 0.9353 + 28 0.9976 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.417229D+00 - MO Center= 6.5D-02, 2.6D+00, 6.9D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.208610D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.797027 2 F s 10 -0.249706 2 F s - 11 0.237380 2 F s + 15 0.840027 2 F s 10 -0.254252 2 F s + 11 0.226377 2 F s - Vector 9 Occ=2.000000D+00 E=-9.627342D-01 - MO Center= 1.7D-01, -6.4D-01, 1.3D-01, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.017020D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.442656 6 Cl s 34 0.434752 6 Cl s - 26 -0.367956 6 Cl s 6 0.342827 1 C s + 30 0.499365 6 Cl s 34 0.452599 6 Cl s + 26 -0.403497 6 Cl s 6 0.308212 1 C s - Vector 10 Occ=2.000000D+00 E=-9.206234D-01 - MO Center= 6.4D-02, 9.8D-02, 1.0D-01, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.562621D-01 + MO Center= -1.2D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.487450 1 C s 34 -0.362696 6 Cl s - 30 -0.333444 6 Cl s 26 0.284734 6 Cl s - 2 0.181828 1 C s 1 -0.168158 1 C s - 15 -0.156410 2 F s + 6 0.549305 1 C s 34 -0.298816 6 Cl s + 30 -0.285919 6 Cl s 26 0.239345 6 Cl s + 2 0.203293 1 C s 1 -0.184708 1 C s - Vector 11 Occ=2.000000D+00 E=-6.397784D-01 - MO Center= -1.2D-02, 1.3D+00, 2.4D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.675807D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.315106 1 C pz 9 0.233009 1 C pz - 19 0.222207 3 H s 17 -0.207492 2 F py - 13 -0.183990 2 F py 3 0.182091 1 C px - 20 0.150157 3 H s + 3 0.346048 1 C px 7 0.280730 1 C px + 21 0.239743 4 H s 5 -0.231786 1 C pz + 23 -0.202901 5 H s 9 -0.186520 1 C pz - Vector 12 Occ=2.000000D+00 E=-6.012242D-01 - MO Center= -1.7D-01, 1.2D+00, -5.3D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-5.915534D-01 + MO Center= -3.4D-01, 7.3D-01, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.314264 1 C px 7 0.265567 1 C px - 21 0.205282 4 H s 23 -0.204433 5 H s - 5 -0.185783 1 C pz 16 0.177852 2 F px - 12 0.162601 2 F px 9 -0.157308 1 C pz + 4 0.293503 1 C py 19 0.253503 3 H s + 5 0.241562 1 C pz 8 0.240921 1 C py + 20 0.197443 3 H s 9 0.193724 1 C pz + 3 0.165712 1 C px 23 -0.152849 5 H s - Vector 13 Occ=2.000000D+00 E=-5.067476D-01 - MO Center= 5.3D-02, 2.4D+00, 6.2D-01, r^2= 1.2D+00 + Vector 13 Occ=2.000000D+00 E=-4.228335D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.489714 2 F pz 14 0.416945 2 F pz - 16 0.264795 2 F px 12 0.225848 2 F px - 8 -0.161732 1 C py + 32 0.438794 6 Cl py 36 0.425119 6 Cl py + 33 -0.221862 6 Cl pz 37 -0.214783 6 Cl pz + 28 -0.208756 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.983856D-01 - MO Center= 1.8D-02, 2.4D+00, 5.6D-01, r^2= 1.1D+00 + Vector 14 Occ=2.000000D+00 E=-4.164198D-01 + MO Center= 5.1D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.501239 2 F px 12 0.426640 2 F px - 18 -0.284151 2 F pz 14 -0.241751 2 F pz + 31 0.477098 6 Cl px 35 0.455287 6 Cl px + 33 -0.331432 6 Cl pz 37 -0.316001 6 Cl pz + 27 -0.223485 6 Cl px 29 0.155249 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.734283D-01 - MO Center= 8.3D-02, 1.9D+00, 5.5D-01, r^2= 2.2D+00 + Vector 15 Occ=2.000000D+00 E=-4.156744D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.478470 2 F py 13 0.397742 2 F py - 8 -0.173055 1 C py 5 0.155109 1 C pz - 4 -0.151317 1 C py 19 0.150815 3 H s + 33 0.394282 6 Cl pz 37 0.376528 6 Cl pz + 32 0.307301 6 Cl py 31 0.293239 6 Cl px + 36 0.291767 6 Cl py 35 0.280110 6 Cl px + 29 -0.184883 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.672582D-01 - MO Center= 3.2D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.189382D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.533054 6 Cl pz 33 0.507110 6 Cl pz - 29 -0.242468 6 Cl pz 35 0.224326 6 Cl px - 31 0.213286 6 Cl px + 16 0.619402 2 F px 12 0.483992 2 F px + 18 -0.150776 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.668560D-01 - MO Center= 3.1D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.188733D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.534728 6 Cl px 31 0.509114 6 Cl px - 27 -0.243354 6 Cl px 37 -0.220154 6 Cl pz - 33 -0.209574 6 Cl pz + 17 0.458502 2 F py 18 -0.458881 2 F pz + 13 0.358304 2 F py 14 -0.358543 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.561820D-01 - MO Center= 3.0D-01, -1.2D+00, 2.3D-01, r^2= 2.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.126801D-01 + MO Center= 5.5D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.563746 6 Cl py 32 0.530000 6 Cl py - 28 -0.253281 6 Cl py 17 -0.179667 2 F py + 17 0.435740 2 F py 18 0.426487 2 F pz + 13 0.338482 2 F py 14 0.331118 2 F pz + 20 -0.239924 3 H s 16 0.189976 2 F px + 6 0.176856 1 C s - Vector 19 Occ=0.000000D+00 E= 2.030123D-01 - MO Center= -8.1D-02, 1.3D+00, 1.3D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 3.901570D-02 + MO Center= -1.2D-01, 1.2D-01, -2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.718056 1 C py 4 0.413144 1 C py - 17 0.362624 2 F py 15 -0.313043 2 F s - 20 0.262073 3 H s 13 0.228369 2 F py - 18 0.203112 2 F pz 7 -0.158733 1 C px - 36 0.153335 6 Cl py + 8 0.499602 1 C py 9 -0.415943 1 C pz + 6 -0.327074 1 C s 36 0.308614 6 Cl py + 4 0.286082 1 C py 7 -0.267210 1 C px + 5 -0.236655 1 C pz 32 0.212648 6 Cl py + 37 -0.210807 6 Cl pz 3 -0.151663 1 C px - Vector 20 Occ=0.000000D+00 E= 3.010270D-01 - MO Center= -2.3D-01, 8.2D-01, -2.6D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 2.536292D-01 + MO Center= -5.7D-01, 4.6D-01, -8.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.163327 1 C s 22 -1.211959 4 H s - 24 -1.216794 5 H s 20 -0.760484 3 H s - 8 -0.343029 1 C py 9 -0.252083 1 C pz - 1 -0.161939 1 C s + 6 1.765196 1 C s 24 -1.233734 5 H s + 22 -1.118568 4 H s 9 -0.387302 1 C pz + 7 -0.286530 1 C px 20 -0.245769 3 H s - Vector 21 Occ=0.000000D+00 E= 3.518307D-01 - MO Center= -3.4D-01, 8.4D-01, -4.4D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.117289D-01 + MO Center= -1.7D-01, 1.3D+00, -1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.472495 4 H s 24 -1.467231 5 H s - 7 -1.174684 1 C px 9 0.696420 1 C pz - 3 -0.270086 1 C px 5 0.160215 1 C pz - 8 -0.158352 1 C py + 20 1.765434 3 H s 6 -0.902183 1 C s + 8 -0.881248 1 C py 9 -0.531598 1 C pz + 7 -0.414703 1 C px 24 -0.371349 5 H s + 4 -0.235622 1 C py - Vector 22 Occ=0.000000D+00 E= 3.721393D-01 - MO Center= 3.3D-01, 9.4D-01, 7.3D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.377293D-01 + MO Center= -3.9D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.096171 3 H s 9 -1.334949 1 C pz - 7 -0.768084 1 C px 24 -0.707311 5 H s - 22 -0.698171 4 H s 6 -0.552568 1 C s - 5 -0.237124 1 C pz 8 -0.174040 1 C py + 22 1.699257 4 H s 24 -1.483694 5 H s + 7 -1.286329 1 C px 9 0.877387 1 C pz + 20 -0.318833 3 H s 3 -0.269471 1 C px + 5 0.182351 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.424370D-01 - MO Center= 3.3D-01, -1.7D+00, 1.7D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.148779D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.745879 6 Cl s 34 -1.598561 6 Cl s - 26 -0.418938 6 Cl s 6 -0.275492 1 C s - 32 -0.267036 6 Cl py 36 0.257619 6 Cl py - 4 -0.206006 1 C py + 30 1.755249 6 Cl s 34 -1.642357 6 Cl s + 26 -0.412043 6 Cl s 32 -0.254980 6 Cl py + 36 0.220545 6 Cl py 4 -0.167138 1 C py - Vector 24 Occ=0.000000D+00 E= 8.558882D-01 - MO Center= 2.4D-01, -1.0D+00, 1.8D-01, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 7.932903D-01 + MO Center= 2.2D-01, -7.4D-01, 3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.881571 6 Cl px 35 -0.799963 6 Cl px - 33 -0.663032 6 Cl pz 37 0.602048 6 Cl pz - 7 -0.492753 1 C px 9 0.389199 1 C pz - 21 0.277863 4 H s 27 -0.257258 6 Cl px - 23 -0.238083 5 H s 3 0.219313 1 C px + 33 0.764130 6 Cl pz 37 -0.688069 6 Cl pz + 32 0.523895 6 Cl py 36 -0.464291 6 Cl py + 9 -0.416239 1 C pz 31 0.357899 6 Cl px + 5 0.338254 1 C pz 8 -0.321551 1 C py + 35 -0.322592 6 Cl px 19 0.280954 3 H s - Vector 25 Occ=0.000000D+00 E= 8.630640D-01 - MO Center= 2.2D-01, -1.1D+00, 8.9D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.127915D-01 + MO Center= 4.4D-01, -1.1D+00, 6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.906163 6 Cl pz 37 -0.830270 6 Cl pz - 31 0.664304 6 Cl px 9 -0.623702 1 C pz - 35 -0.608928 6 Cl px 7 -0.440463 1 C px - 20 0.306790 3 H s 29 -0.263839 6 Cl pz - 19 0.259501 3 H s 5 0.208705 1 C pz + 31 1.004584 6 Cl px 35 -0.920783 6 Cl px + 33 -0.549720 6 Cl pz 37 0.509638 6 Cl pz + 7 -0.488754 1 C px 27 -0.291516 6 Cl px + 9 0.288778 1 C pz 21 0.213575 4 H s + 3 0.201541 1 C px 24 -0.187307 5 H s - Vector 26 Occ=0.000000D+00 E= 9.206290D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.764930D-01 + MO Center= 1.9D-01, -7.3D-01, 2.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.136409 6 Cl py 36 -1.061104 6 Cl py - 28 -0.328315 6 Cl py 4 -0.278949 1 C py - 6 -0.218617 1 C s 19 0.209380 3 H s - 30 0.195598 6 Cl s 21 0.190686 4 H s - 23 0.188970 5 H s 31 -0.178218 6 Cl px + 36 -1.075921 6 Cl py 32 1.011768 6 Cl py + 9 0.481209 1 C pz 34 -0.419909 6 Cl s + 21 0.379366 4 H s 30 0.354947 6 Cl s + 23 0.349708 5 H s 28 -0.286246 6 Cl py + 35 0.280459 6 Cl px 31 -0.255595 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.571712D-01 - MO Center= -6.1D-02, 6.3D-01, -1.4D-01, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 9.352994D-01 + MO Center= 2.2D-02, -3.8D-01, -9.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.065683 1 C pz 7 1.014653 1 C px - 3 -0.543072 1 C px 5 -0.520704 1 C pz - 19 -0.403394 3 H s 23 0.382353 5 H s - 35 -0.373284 6 Cl px 37 -0.372906 6 Cl pz - 31 0.360684 6 Cl px 33 0.356991 6 Cl pz + 37 -0.743864 6 Cl pz 8 0.731363 1 C py + 33 0.687864 6 Cl pz 9 0.548185 1 C pz + 35 -0.495278 6 Cl px 5 -0.474157 1 C pz + 31 0.455365 6 Cl px 7 0.440357 1 C px + 19 -0.414141 3 H s 3 -0.353209 1 C px - Vector 28 Occ=0.000000D+00 E= 9.607369D-01 - MO Center= -3.5D-02, 5.7D-01, 1.8D-01, r^2= 3.3D+00 + Vector 28 Occ=0.000000D+00 E= 9.976478D-01 + MO Center= -1.7D-01, 4.7D-01, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.956198 1 C pz 7 -0.859054 1 C px - 5 -0.513388 1 C pz 21 0.492131 4 H s - 3 0.486080 1 C px 35 0.430482 6 Cl px - 37 -0.415703 6 Cl pz 31 -0.408523 6 Cl px - 33 0.396889 6 Cl pz 23 -0.344825 5 H s + 8 0.834292 1 C py 9 -0.769312 1 C pz + 4 -0.713233 1 C py 7 0.688351 1 C px + 5 0.585526 1 C pz 21 -0.384358 4 H s + 24 0.335704 5 H s 32 0.333840 6 Cl py + 6 0.298690 1 C s 22 -0.289823 4 H s center of mass -------------- - x = 0.29975824 y = 0.28004905 z = 0.55138385 + x = 0.66083669 y = 0.58496958 z = 1.43223351 moments of inertia (a.u.) ------------------ - 875.846680511937 61.017542602350 0.925083820726 - 61.017542602350 36.775964693912 -84.221687556937 - 0.925083820726 -84.221687556937 865.075391726340 + 1114.695876454231 0.692167479628 -61.385169017873 + 0.692167479628 206.226389066376 -176.796346597679 + -61.385169017873 -176.796346597679 982.638730298279 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.45 1.10 1.38 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.10 - 3 H 1 0.71 0.50 0.22 - 4 H 1 0.75 0.47 0.28 - 5 H 1 0.75 0.47 0.28 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 + 1 C 6 6.40 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.45 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.64 2.00 1.96 5.91 1.08 2.92 0.95 2.83 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -158957,19 +106662,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.735661 0.000000 9.716596 - 1 0 1 0 1.216700 0.000000 11.071473 - 1 0 0 1 -1.016165 0.000000 18.149645 + 1 1 0 0 -2.103630 0.000000 20.726876 + 1 0 1 0 -3.322413 0.000000 20.578793 + 1 0 0 1 -4.881669 0.000000 45.353902 - 2 2 0 0 -20.164387 0.000000 12.315097 - 2 1 1 0 1.515229 0.000000 -27.082558 - 2 1 0 1 -0.202902 0.000000 5.120859 - 2 0 2 0 -41.291271 0.000000 415.800725 - 2 0 1 1 -2.325200 0.000000 44.543423 - 2 0 0 2 -20.702609 0.000000 24.397655 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.170088 0.000000 36.321278 + 2 1 1 0 -5.242814 0.000000 10.100323 + 2 1 0 1 -4.462212 0.000000 60.874660 + 2 0 2 0 -58.454253 0.000000 467.102881 + 2 0 1 1 -18.040977 0.000000 107.634642 + 2 0 0 2 -30.547486 0.000000 152.540844 NWChem Gradients Module ----------------------- @@ -158986,42 +106688,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.185957 2.001757 0.051537 -0.003177 -0.054098 -0.018549 - 2 F 0.130841 5.041010 1.350275 0.023685 0.028914 0.048157 - 3 H 0.823058 1.838649 1.720416 -0.011312 0.043363 -0.009134 - 4 H 0.773431 1.768592 -1.750484 0.000156 -0.016851 -0.013456 - 5 H -2.136419 1.364275 -0.035512 -0.008306 -0.017516 -0.008941 - 6 Cl 0.599688 -3.016452 0.338443 -0.001045 0.016189 0.001924 + 1 C -0.579541 1.007709 -1.088135 0.004033 -0.045907 -0.049248 + 2 F 1.077088 6.096497 3.339722 0.004753 0.010299 0.011307 + 3 H -0.253189 2.750235 0.102672 -0.016160 0.028465 -0.002000 + 4 H 0.756572 0.956255 -2.663430 0.022054 0.022804 -0.006812 + 5 H -2.634148 0.666565 -0.798864 -0.027681 0.020192 0.023950 + 6 Cl 0.978888 -2.629941 1.481461 0.013000 -0.035853 0.022803 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.68834555616502 + neb: final energy -595.58309088551084 neb: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.56118913 0.96465649 -1.05795234 2.000 + 2 1.05766552 7.53141112 3.52277867 1.720 + 3 -0.03834495 2.93030432 0.38657752 1.300 + 4 0.75164340 0.97373026 -2.67711710 1.300 + 5 -2.66420503 0.37344897 -1.90299679 1.300 + 6 1.01584848 -3.09351113 1.48497760 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.867 angstrom**2 + molecular volume = 77.177 angstrom**3 + G(cav/disp) = 1.499 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -159030,31 +106758,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.16140914 1.66283890 0.01178320 2.000 - 2 0.35667629 5.15598875 1.76442390 1.720 - 3 0.78739288 2.03913527 1.70563288 1.300 - 4 0.78201528 1.73397542 -1.78272760 1.300 - 5 -2.16152863 1.33048781 -0.04873675 1.300 - 6 0.57862630 -2.86904137 0.32563827 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 156 ) 156 - 2 ( 24, 414 ) 414 - 3 ( 8, 88 ) 88 - 4 ( 12, 161 ) 161 - 5 ( 15, 147 ) 147 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 106 - molecular surface = 89.214 angstrom**2 - molecular volume = 54.828 angstrom**3 - G(cav/disp) = 1.306 kcal/mol ...... end of -cosmo- initialization ...... @@ -159090,7 +106793,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 348.1s + Forming initial guess at 347.6s Loading old vectors from job with title : @@ -159098,7 +106801,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 348.1s + Starting SCF solution at 347.6s @@ -159112,289 +106815,277 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.910D+04 #integrals = 1.768D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6443869849 1.54D-02 5.43D-03 341.6 - 2 -595.6444207646 1.04D-03 8.23D-04 341.7 - 3 -595.6444211539 1.78D-04 1.42D-04 341.7 - 4 -595.6444215460 2.92D-05 2.18D-05 341.8 - 5 -595.6444213780 3.15D-06 1.95D-06 341.9 - 6 -595.6444214587 8.30D-07 3.31D-07 342.0 + 1 -595.5196860140 7.08D-02 2.31D-02 347.7 + 2 -595.5201662979 4.68D-03 3.09D-03 347.8 + 3 -595.5201764426 1.25D-03 8.36D-04 348.0 + 4 -595.5201772115 3.56D-04 2.38D-04 348.2 + 5 -595.5201772736 1.01D-04 6.77D-05 348.5 + 6 -595.5201772746 2.87D-05 1.92D-05 348.7 + 7 -595.5201772814 8.15D-06 5.45D-06 348.9 + 8 -595.5201772781 2.31D-06 1.56D-06 349.0 + 9 -595.5201772848 6.55D-07 4.42D-07 349.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6444214587 - (electrostatic) solvation energy = 595.6444214587 (******** kcal/mol) + sol phase energy = -595.5201772848 + (electrostatic) solvation energy = 595.5201772848 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.644421458695 - One-electron energy = -1002.292011713630 - Two-electron energy = 319.140800028751 - Nuclear repulsion energy = 81.002664463907 - COSMO energy = 6.504125762276 + Total SCF energy = -595.520177284776 + One-electron energy = -962.581537419147 + Two-electron energy = 299.552729048167 + Nuclear repulsion energy = 61.565241302579 + COSMO energy = 5.943389783626 - Time for solution = 0.5s + Time for solution = 1.5s Final eigenvalues ----------------- 1 - 1 -104.0041 - 2 -25.9094 - 3 -11.2525 - 4 -10.3934 - 5 -7.8566 - 6 -7.8555 - 7 -7.8555 - 8 -1.3202 - 9 -0.9925 - 10 -0.9246 - 11 -0.6351 - 12 -0.6140 - 13 -0.4318 - 14 -0.4226 - 15 -0.4159 - 16 -0.3859 - 17 -0.3857 - 18 -0.3499 - 19 0.1397 - 20 0.2961 - 21 0.3472 - 22 0.3886 - 23 0.7403 - 24 0.8343 - 25 0.8357 - 26 0.9240 - 27 0.9534 - 28 0.9620 + 1 -104.0435 + 2 -25.7516 + 3 -11.3535 + 4 -10.4310 + 5 -7.8942 + 6 -7.8929 + 7 -7.8929 + 8 -1.1969 + 9 -1.0001 + 10 -0.9399 + 11 -0.6037 + 12 -0.5904 + 13 -0.4113 + 14 -0.4101 + 15 -0.4097 + 16 -0.3060 + 17 -0.3060 + 18 -0.3045 + 19 0.0094 + 20 0.1952 + 21 0.2697 + 22 0.2960 + 23 0.7116 + 24 0.8004 + 25 0.8180 + 26 0.8834 + 27 0.9319 + 28 1.0015 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.320193D+00 - MO Center= 1.9D-01, 2.7D+00, 9.2D-01, r^2= 4.1D-01 + Vector 8 Occ=2.000000D+00 E=-1.196856D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.813284 2 F s 10 -0.251360 2 F s - 11 0.233247 2 F s + 15 0.842764 2 F s 10 -0.254355 2 F s + 11 0.224755 2 F s - Vector 9 Occ=2.000000D+00 E=-9.924549D-01 - MO Center= 1.7D-01, -7.2D-01, 1.1D-01, r^2= 2.0D+00 + Vector 9 Occ=2.000000D+00 E=-1.000079D+00 + MO Center= 4.4D-01, -1.4D+00, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.462740 6 Cl s 34 0.432633 6 Cl s - 26 -0.379493 6 Cl s 6 0.332671 1 C s + 30 0.541118 6 Cl s 34 0.506137 6 Cl s + 26 -0.440653 6 Cl s 6 0.207561 1 C s - Vector 10 Occ=2.000000D+00 E=-9.245651D-01 - MO Center= 3.3D-02, 1.3D-01, 5.0D-02, r^2= 2.5D+00 + Vector 10 Occ=2.000000D+00 E=-9.398984D-01 + MO Center= -1.6D-01, 3.2D-01, -5.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.510904 1 C s 34 -0.354814 6 Cl s - 30 -0.316747 6 Cl s 26 0.271241 6 Cl s - 2 0.196425 1 C s 1 -0.176834 1 C s + 6 0.603363 1 C s 2 0.216592 1 C s + 34 -0.202025 6 Cl s 1 -0.198678 1 C s + 30 -0.190640 6 Cl s 26 0.160664 6 Cl s + 21 0.159631 4 H s - Vector 11 Occ=2.000000D+00 E=-6.351351D-01 - MO Center= 2.3D-02, 1.1D+00, 2.4D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.036536D-01 + MO Center= -5.3D-01, 4.2D-01, -7.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.345172 1 C pz 9 0.261497 1 C pz - 19 0.247491 3 H s 3 0.198191 1 C px - 7 0.151311 1 C px + 3 0.390915 1 C px 7 0.325736 1 C px + 23 -0.231999 5 H s 24 -0.193825 5 H s + 21 0.188277 4 H s - Vector 12 Occ=2.000000D+00 E=-6.140297D-01 - MO Center= -2.0D-01, 8.5D-01, -2.0D-01, r^2= 1.2D+00 + Vector 12 Occ=2.000000D+00 E=-5.904241D-01 + MO Center= -1.7D-01, 8.3D-01, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.346773 1 C px 7 0.257953 1 C px - 21 0.230368 4 H s 23 -0.229218 5 H s - 5 -0.205835 1 C pz 22 0.166044 4 H s - 24 -0.165685 5 H s 9 -0.153449 1 C pz + 5 0.334522 1 C pz 9 0.291291 1 C pz + 19 0.228049 3 H s 4 0.213437 1 C py + 20 0.210681 3 H s 8 0.201282 1 C py + 21 -0.161902 4 H s - Vector 13 Occ=2.000000D+00 E=-4.318231D-01 - MO Center= 1.9D-01, 6.6D-01, 4.7D-01, r^2= 4.8D+00 + Vector 13 Occ=2.000000D+00 E=-4.113470D-01 + MO Center= 4.4D-01, -1.4D+00, 6.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.351870 6 Cl py 36 0.319338 6 Cl py - 18 0.278644 2 F pz 17 0.239957 2 F py - 14 0.230651 2 F pz 8 -0.229138 1 C py - 13 0.198612 2 F py 28 -0.167172 6 Cl py + 33 0.426606 6 Cl pz 37 0.419498 6 Cl pz + 36 -0.298340 6 Cl py 32 -0.296620 6 Cl py + 29 -0.202088 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.225740D-01 - MO Center= 1.8D-01, 2.7D+00, 9.1D-01, r^2= 5.8D-01 + Vector 14 Occ=2.000000D+00 E=-4.101056D-01 + MO Center= 5.3D-01, -1.6D+00, 7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.535950 2 F px 12 0.439694 2 F px - 18 -0.320588 2 F pz 14 -0.262972 2 F pz + 31 0.560004 6 Cl px 35 0.541283 6 Cl px + 27 -0.263127 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.159284D-01 - MO Center= 1.9D-01, 2.3D+00, 8.4D-01, r^2= 1.9D+00 + Vector 15 Occ=2.000000D+00 E=-4.097206D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.392748 2 F pz 17 -0.338121 2 F py - 14 0.323284 2 F pz 16 0.286116 2 F px - 13 -0.279594 2 F py 12 0.235735 2 F px - 20 0.179699 3 H s 6 -0.177066 1 C s + 32 0.423968 6 Cl py 36 0.413484 6 Cl py + 33 0.366320 6 Cl pz 37 0.350535 6 Cl pz + 28 -0.200154 6 Cl py 29 -0.171305 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.859168D-01 - MO Center= 3.0D-01, -1.4D+00, 1.9D-01, r^2= 1.6D+00 + Vector 16 Occ=2.000000D+00 E=-3.060425D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.532305 6 Cl pz 33 0.524120 6 Cl pz - 29 -0.248684 6 Cl pz 35 0.190668 6 Cl px - 31 0.187025 6 Cl px + 16 0.593314 2 F px 12 0.459508 2 F px + 17 -0.227216 2 F py 13 -0.176015 2 F py - Vector 17 Occ=2.000000D+00 E=-3.856610D-01 - MO Center= 3.0D-01, -1.5D+00, 1.7D-01, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.060283D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.534541 6 Cl px 31 0.527095 6 Cl px - 27 -0.250000 6 Cl px 37 -0.190306 6 Cl pz - 33 -0.187862 6 Cl pz + 18 0.531222 2 F pz 14 0.411406 2 F pz + 17 -0.290630 2 F py 16 -0.240251 2 F px + 13 -0.225141 2 F py 12 -0.186088 2 F px - Vector 18 Occ=2.000000D+00 E=-3.499415D-01 - MO Center= 2.5D-01, 6.1D-01, 5.5D-01, r^2= 5.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.044551D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.433323 6 Cl py 17 0.410291 2 F py - 32 -0.386381 6 Cl py 13 0.327302 2 F py - 28 0.185066 6 Cl py 18 0.181643 2 F pz + 17 0.535620 2 F py 13 0.413408 2 F py + 18 0.347591 2 F pz 14 0.268199 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.396931D-01 - MO Center= -3.6D-02, 8.5D-01, 8.9D-02, r^2= 2.1D+00 + Vector 19 Occ=0.000000D+00 E= 9.419696D-03 + MO Center= -1.4D-01, 9.4D-02, -2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.726744 1 C py 4 0.441859 1 C py - 36 0.310462 6 Cl py 17 0.222855 2 F py - 32 0.194561 6 Cl py 18 0.162678 2 F pz - 15 -0.153433 2 F s + 8 0.494618 1 C py 6 -0.403590 1 C s + 9 -0.353191 1 C pz 4 0.306364 1 C py + 36 0.262872 6 Cl py 5 -0.221635 1 C pz + 32 0.202517 6 Cl py 7 -0.170913 1 C px + 37 -0.161036 6 Cl pz - Vector 20 Occ=0.000000D+00 E= 2.961499D-01 - MO Center= -3.0D-01, 8.2D-01, -3.6D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.951939D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.131411 1 C s 24 -1.277636 5 H s - 22 -1.267513 4 H s 20 -0.549208 3 H s - 9 -0.372251 1 C pz 7 -0.216765 1 C px - 1 -0.159232 1 C s + 6 1.253699 1 C s 20 -1.069444 3 H s + 24 -0.784768 5 H s 8 0.470867 1 C py + 7 -0.279363 1 C px 22 -0.237173 4 H s + 4 0.177626 1 C py - Vector 21 Occ=0.000000D+00 E= 3.471799D-01 - MO Center= -3.5D-01, 8.1D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 2.697309D-01 + MO Center= -8.7D-01, 6.2D-01, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.532927 4 H s 24 -1.515092 5 H s - 7 -1.218675 1 C px 9 0.732882 1 C pz - 3 -0.261437 1 C px 8 -0.165308 1 C py - 5 0.156896 1 C pz + 24 1.357634 5 H s 20 -0.917172 3 H s + 7 0.748376 1 C px 9 0.635772 1 C pz + 8 0.592652 1 C py 6 -0.399067 1 C s + 3 0.227514 1 C px 5 0.189865 1 C pz + 4 0.184704 1 C py 22 0.161467 4 H s - Vector 22 Occ=0.000000D+00 E= 3.886159D-01 - MO Center= 3.8D-01, 1.0D+00, 8.4D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 2.959595D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.201430 3 H s 9 -1.306129 1 C pz - 7 -0.749802 1 C px 6 -0.684616 1 C s - 24 -0.628008 5 H s 22 -0.602824 4 H s - 8 -0.244807 1 C py 5 -0.216176 1 C pz - 15 -0.162069 2 F s + 22 1.904655 4 H s 6 -1.060477 1 C s + 9 0.813229 1 C pz 7 -0.800989 1 C px + 24 -0.215385 5 H s 3 -0.204896 1 C px + 5 0.199815 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.402510D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 7.116432D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.737861 6 Cl s 34 -1.612683 6 Cl s - 26 -0.411577 6 Cl s 32 -0.359359 6 Cl py - 36 0.316759 6 Cl py 6 -0.204361 1 C s - 4 -0.153576 1 C py + 30 1.768530 6 Cl s 34 -1.641705 6 Cl s + 26 -0.418176 6 Cl s 32 -0.191367 6 Cl py + 4 -0.185297 1 C py 36 0.178569 6 Cl py - Vector 24 Occ=0.000000D+00 E= 8.343487D-01 - MO Center= 1.6D-01, -9.7D-01, 1.4D-01, r^2= 2.8D+00 + Vector 24 Occ=0.000000D+00 E= 8.004204D-01 + MO Center= 2.6D-01, -9.8D-01, 4.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.080293 6 Cl pz 37 -0.963764 6 Cl pz - 9 -0.707938 1 C pz 29 -0.315825 6 Cl pz - 5 0.314075 1 C pz 21 -0.275212 4 H s - 19 0.240728 3 H s 22 -0.171883 4 H s - 20 0.163946 3 H s + 31 0.798504 6 Cl px 35 -0.723882 6 Cl px + 33 -0.644454 6 Cl pz 37 0.585085 6 Cl pz + 7 -0.469987 1 C px 9 0.410034 1 C pz + 3 0.334349 1 C px 21 0.321079 4 H s + 5 -0.277565 1 C pz 27 -0.232692 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.356824D-01 - MO Center= 2.7D-01, -9.5D-01, 1.2D-01, r^2= 2.8D+00 + Vector 25 Occ=0.000000D+00 E= 8.179739D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.064903 6 Cl px 35 -0.951453 6 Cl px - 7 -0.667933 1 C px 27 -0.311209 6 Cl px - 3 0.308728 1 C px 23 -0.300865 5 H s - 32 0.191313 6 Cl py 24 -0.180399 5 H s - 36 -0.173005 6 Cl py 19 0.166190 3 H s + 33 0.725879 6 Cl pz 37 -0.675154 6 Cl pz + 32 0.664885 6 Cl py 31 0.633379 6 Cl px + 36 -0.615573 6 Cl py 35 -0.589164 6 Cl px + 9 -0.231271 1 C pz 29 -0.210277 6 Cl pz + 28 -0.192679 6 Cl py 8 -0.187216 1 C py - Vector 26 Occ=0.000000D+00 E= 9.239630D-01 - MO Center= 1.7D-01, -8.7D-01, 7.0D-02, r^2= 3.1D+00 + Vector 26 Occ=0.000000D+00 E= 8.834070D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.206551 6 Cl py 32 1.113855 6 Cl py - 34 -0.567244 6 Cl s 30 0.500998 6 Cl s - 8 -0.407221 1 C py 21 0.314918 4 H s - 28 -0.313971 6 Cl py 23 0.304664 5 H s - 9 0.282176 1 C pz 7 0.197565 1 C px + 32 0.963948 6 Cl py 36 -0.934146 6 Cl py + 33 -0.530899 6 Cl pz 37 0.511052 6 Cl pz + 31 -0.386138 6 Cl px 35 0.374863 6 Cl px + 28 -0.276818 6 Cl py 30 0.218548 6 Cl s + 4 -0.216329 1 C py 34 -0.217142 6 Cl s - Vector 27 Occ=0.000000D+00 E= 9.533690D-01 - MO Center= 1.1D-01, 3.4D-01, 1.6D-01, r^2= 3.3D+00 + Vector 27 Occ=0.000000D+00 E= 9.319164D-01 + MO Center= -1.4D-01, -1.4D-01, -1.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.236857 1 C px 3 -0.643890 1 C px - 35 -0.627556 6 Cl px 31 0.561364 6 Cl px - 9 -0.529212 1 C pz 23 0.443585 5 H s - 21 -0.386520 4 H s 37 0.280336 6 Cl pz - 5 0.277899 1 C pz 33 -0.251334 6 Cl pz + 7 0.871814 1 C px 9 -0.832103 1 C pz + 35 -0.559506 6 Cl px 3 -0.525508 1 C px + 5 0.524273 1 C pz 31 0.524343 6 Cl px + 37 0.466329 6 Cl pz 21 -0.453466 4 H s + 33 -0.449384 6 Cl pz 6 0.238312 1 C s - Vector 28 Occ=0.000000D+00 E= 9.619752D-01 - MO Center= -8.8D-02, 2.1D-01, -5.6D-02, r^2= 3.1D+00 + Vector 28 Occ=0.000000D+00 E= 1.001534D+00 + MO Center= -3.8D-01, 7.3D-01, -6.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.315853 1 C pz 5 -0.663776 1 C pz - 37 -0.618945 6 Cl pz 7 0.582197 1 C px - 33 0.551946 6 Cl pz 19 -0.433003 3 H s - 3 -0.318115 1 C px 35 -0.288612 6 Cl px - 31 0.263778 6 Cl px 20 -0.254010 3 H s + 9 0.743778 1 C pz 4 0.627512 1 C py + 8 -0.607034 1 C py 7 0.591647 1 C px + 5 -0.514264 1 C pz 3 -0.501795 1 C px + 34 -0.487777 6 Cl s 23 0.422921 5 H s + 30 0.373311 6 Cl s 19 0.318684 3 H s center of mass -------------- - x = 0.35477974 y = 0.32940747 z = 0.65114563 + x = 0.68004161 y = 0.73625936 z = 1.47749336 moments of inertia (a.u.) ------------------ - 867.340642981462 34.310603616280 -2.639215902536 - 34.310603616280 51.444946399948 -125.926388042851 - -2.639215902536 -125.926388042851 839.302907025333 + 1582.523980611659 -0.027495558043 -64.409834030755 + -0.027495558043 223.667235349552 -253.918355937678 + -64.409834030755 -253.918355937678 1432.730953780170 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.37 1.99 0.43 1.41 1.13 1.41 - 2 F 9 9.69 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.83 2.00 1.96 5.91 1.06 2.94 0.97 2.99 + 1 C 6 6.33 1.99 0.40 1.28 1.21 1.46 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.34 0.32 + 4 H 1 0.66 0.46 0.21 + 5 H 1 0.65 0.38 0.28 + 6 Cl 17 17.71 2.00 1.96 5.91 1.08 2.91 0.96 2.89 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -159403,19 +107094,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.855425 0.000000 11.486158 - 1 0 1 0 -0.234690 0.000000 12.710827 - 1 0 0 1 -1.547011 0.000000 21.360533 + 1 1 0 0 -2.194597 0.000000 21.470372 + 1 0 1 0 -4.345355 0.000000 25.258433 + 1 0 0 1 -5.473866 0.000000 46.408377 - 2 2 0 0 -19.825075 0.000000 12.896763 - 2 1 1 0 0.187497 0.000000 -13.195253 - 2 1 0 1 -0.579541 0.000000 8.909960 - 2 0 2 0 -44.877997 0.000000 404.716893 - 2 0 1 1 -5.527930 0.000000 66.433092 - 2 0 0 2 -21.674677 0.000000 35.911920 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.598271 0.000000 37.165051 + 2 1 1 0 -5.853477 0.000000 14.644732 + 2 1 0 1 -3.654707 0.000000 65.783183 + 2 0 2 0 -80.438792 0.000000 688.443840 + 2 0 1 1 -23.814718 0.000000 152.380904 + 2 0 0 2 -31.677892 0.000000 166.830793 NWChem Gradients Module ----------------------- @@ -159432,42 +107120,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.161409 1.662839 0.011783 -0.003120 -0.010133 -0.008152 - 2 F 0.356676 5.155989 1.764424 0.011070 0.006992 0.020895 - 3 H 0.787393 2.039135 1.705633 -0.005674 0.015907 -0.006182 - 4 H 0.782015 1.733975 -1.782728 -0.000479 -0.008150 -0.005688 - 5 H -2.161529 1.330488 -0.048737 -0.002729 -0.008943 -0.004066 - 6 Cl 0.578626 -2.869041 0.325638 0.000933 0.004327 0.003193 + 1 C -0.561189 0.964656 -1.057952 0.023249 -0.055737 0.011001 + 2 F 1.057666 7.531411 3.522779 0.001182 0.005282 0.003712 + 3 H -0.038345 2.930304 0.386578 0.025184 0.080362 0.035813 + 4 H 0.751643 0.973730 -2.677117 0.000812 0.016135 -0.023304 + 5 H -2.664205 0.373449 -1.902997 -0.064153 -0.011214 -0.049035 + 6 Cl 1.015848 -3.093511 1.484978 0.013726 -0.034828 0.021812 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 5 - neb: final energy -595.64442145869509 + neb: final energy -595.52017728477551 neb: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.65014706 0.93522768 -1.18014678 2.000 + 2 1.60210526 8.67071679 4.17116340 1.720 + 3 0.19829019 3.33606661 0.58899411 1.300 + 4 0.76400316 0.99391477 -2.70718302 1.300 + 5 -3.01012722 -0.02824385 -2.31001895 1.300 + 6 1.55235198 -4.08851517 1.75192474 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 21, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 19, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 140 + molecular surface = 142.269 angstrom**2 + molecular volume = 85.668 angstrom**3 + G(cav/disp) = 1.571 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -159476,31 +107190,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.13028301 1.37689754 -0.00276769 2.000 - 2 0.63299042 5.17206118 2.23764978 1.720 - 3 0.73329086 2.22684028 1.65789488 1.300 - 4 0.77530117 1.70556545 -1.79300551 1.300 - 5 -2.16123794 1.30841081 -0.06077049 1.300 - 6 0.55697737 -2.67400634 0.31522092 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 158 ) 158 - 2 ( 26, 441 ) 441 - 3 ( 5, 55 ) 55 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 472 ) 472 - number of -cosmo- surface points = 106 - molecular surface = 89.749 angstrom**2 - molecular volume = 55.110 angstrom**3 - G(cav/disp) = 1.309 kcal/mol ...... end of -cosmo- initialization ...... @@ -159536,7 +107225,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 349.1s + Forming initial guess at 349.3s Loading old vectors from job with title : @@ -159544,7 +107233,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 349.1s + Starting SCF solution at 349.3s @@ -159558,288 +107247,300 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.913D+04 #integrals = 1.781D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6416497906 3.47D-02 9.93D-03 342.6 - 2 -595.6418069113 2.88D-03 1.84D-03 342.7 - 3 -595.6418113496 5.96D-04 4.36D-04 342.7 - 4 -595.6418113607 1.25D-04 9.32D-05 342.8 - 5 -595.6418114501 2.29D-05 1.57D-05 342.9 - 6 -595.6418114935 2.10D-06 1.05D-06 343.0 - 7 -595.6418115959 8.25D-07 3.93D-07 343.0 + 1 -595.3028562814 7.69D-01 2.98D-01 349.4 + Setting level-shift to 2.11 to force positive preconditioner + 2 -595.3488197876 1.50D-01 4.22D-02 349.5 + 3 -595.3516161034 1.44D-01 4.67D-02 349.6 + 4 -595.3526991612 4.95D-02 2.07D-02 349.8 + 5 -595.3530860224 4.74D-02 1.65D-02 350.0 + 6 -595.3532297419 1.68D-02 8.74D-03 350.2 + 7 -595.3532808308 1.54D-02 5.66D-03 350.4 + 8 -595.3532992015 5.70D-03 3.48D-03 350.6 + 9 -595.3533055354 4.99D-03 2.07D-03 350.8 + 10 -595.3533078692 2.06D-03 1.39D-03 351.1 + 11 -595.3533087185 1.69D-03 7.65D-04 351.4 + 12 -595.3533089630 1.62D-03 8.08D-04 351.6 + 13 -595.3533092143 2.73D-04 1.31D-04 351.9 + 14 -595.3533092397 1.12D-04 7.91D-05 352.1 + 15 -595.3533092422 8.99D-05 4.28D-05 352.4 + 16 -595.3533091841 4.98D-05 3.51D-05 352.7 + 17 -595.3533092428 3.98D-05 1.89D-05 353.0 + 18 -595.3533092476 2.21D-05 1.54D-05 353.2 + 19 -595.3533092427 1.76D-05 8.31D-06 353.5 + 20 -595.3533090490 1.75D-05 1.04D-05 353.7 + 21 -595.3533092420 1.25D-05 5.64D-06 354.0 + 22 -595.3533092090 3.85D-06 2.88D-06 354.2 + 23 -595.3533093799 9.91D-06 4.24D-06 354.4 + 24 -595.3533092661 4.62D-06 2.82D-06 354.6 + 25 -595.3533092436 2.35D-06 1.09D-06 354.8 + 26 -595.3533092790 4.79D-07 2.63D-07 355.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6418115959 - (electrostatic) solvation energy = 595.6418115959 (******** kcal/mol) + sol phase energy = -595.3533092790 + (electrostatic) solvation energy = 595.3533092790 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.641811595920 - One-electron energy = -1004.521139595421 - Two-electron energy = 320.236423355218 - Nuclear repulsion energy = 82.190723350681 - COSMO energy = 6.452181293602 + Total SCF energy = -595.353309278987 + One-electron energy = -942.664895427078 + Two-electron energy = 289.971329439898 + Nuclear repulsion energy = 51.457732916763 + COSMO energy = 5.882523791431 - Time for solution = 0.6s + Time for solution = 5.7s Final eigenvalues ----------------- 1 - 1 -104.0446 - 2 -25.8446 - 3 -11.2297 - 4 -10.4349 - 5 -7.8983 - 6 -7.8962 - 7 -7.8962 - 8 -1.2706 - 9 -1.0333 - 10 -0.9125 - 11 -0.6036 - 12 -0.6022 - 13 -0.4484 - 14 -0.4151 - 15 -0.4131 - 16 -0.3749 - 17 -0.3701 - 18 -0.3359 - 19 0.1428 - 20 0.3033 - 21 0.3482 - 22 0.4366 - 23 0.7351 - 24 0.8157 - 25 0.8193 - 26 0.8969 - 27 0.9605 - 28 0.9771 + 1 -104.0014 + 2 -25.7456 + 3 -11.4044 + 4 -10.3885 + 5 -7.8517 + 6 -7.8511 + 7 -7.8500 + 8 -1.1933 + 9 -0.9595 + 10 -0.9445 + 11 -0.6024 + 12 -0.5676 + 13 -0.3778 + 14 -0.3720 + 15 -0.3451 + 16 -0.3022 + 17 -0.3022 + 18 -0.3018 + 19 -0.0742 + 20 0.0586 + 21 0.1699 + 22 0.2636 + 23 0.7132 + 24 0.8102 + 25 0.8238 + 26 0.8600 + 27 0.9014 + 28 0.9769 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.270608D+00 - MO Center= 3.3D-01, 2.7D+00, 1.2D+00, r^2= 4.0D-01 + Vector 8 Occ=2.000000D+00 E=-1.193290D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.819126 2 F s 10 -0.251794 2 F s - 11 0.230135 2 F s + 15 0.843320 2 F s 10 -0.254357 2 F s + 11 0.224324 2 F s - Vector 9 Occ=2.000000D+00 E=-1.033277D+00 - MO Center= 2.0D-01, -9.0D-01, 1.2D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-9.594519D-01 + MO Center= 1.9D-01, -4.3D-01, -2.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.506161 6 Cl s 34 0.446159 6 Cl s - 26 -0.409060 6 Cl s 6 0.287515 1 C s + 6 0.523294 1 C s 30 0.336637 6 Cl s + 34 0.321265 6 Cl s 26 -0.275813 6 Cl s + 2 0.181500 1 C s 1 -0.169639 1 C s + 21 0.151985 4 H s - Vector 10 Occ=2.000000D+00 E=-9.124628D-01 - MO Center= -1.9D-02, 3.2D-01, -1.6D-03, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-9.445135D-01 + MO Center= 4.9D-01, -1.2D+00, 2.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.569694 1 C s 34 -0.313207 6 Cl s - 30 -0.267489 6 Cl s 26 0.227657 6 Cl s - 2 0.198258 1 C s 1 -0.188337 1 C s + 30 0.461478 6 Cl s 34 0.444210 6 Cl s + 6 -0.380287 1 C s 26 -0.378862 6 Cl s - Vector 11 Occ=2.000000D+00 E=-6.035629D-01 - MO Center= 7.7D-02, 9.7D-01, 2.5D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.023636D-01 + MO Center= -4.2D-01, 5.1D-01, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.346599 1 C pz 9 0.288097 1 C pz - 19 0.236883 3 H s 3 0.161303 1 C px + 3 0.308854 1 C px 6 -0.270525 1 C s + 5 -0.265833 1 C pz 9 -0.254648 1 C pz + 7 0.245848 1 C px 21 0.233861 4 H s + 22 0.181395 4 H s - Vector 12 Occ=2.000000D+00 E=-6.022414D-01 - MO Center= -2.1D-01, 7.1D-01, -1.9D-01, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-5.675746D-01 + MO Center= -4.6D-01, 6.5D-01, -5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.350684 1 C px 7 0.268960 1 C px - 23 -0.233835 5 H s 21 0.217129 4 H s - 24 -0.176559 5 H s 5 -0.175429 1 C pz - 22 0.164632 4 H s + 9 0.299193 1 C pz 7 0.256005 1 C px + 5 0.226184 1 C pz 8 0.219834 1 C py + 3 0.207262 1 C px 20 0.191323 3 H s + 4 0.189453 1 C py 23 -0.170418 5 H s + 19 0.161649 3 H s 24 -0.151917 5 H s - Vector 13 Occ=2.000000D+00 E=-4.483531D-01 - MO Center= 2.2D-01, -6.1D-01, 2.2D-01, r^2= 3.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.778172D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.470730 6 Cl py 36 0.417765 6 Cl py - 28 -0.223644 6 Cl py 8 -0.203637 1 C py - 4 -0.161915 1 C py + 35 0.511971 6 Cl px 31 0.504640 6 Cl px + 27 -0.239400 6 Cl px 36 0.203230 6 Cl py + 32 0.194296 6 Cl py 37 -0.157718 6 Cl pz + 33 -0.152993 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.150868D-01 - MO Center= 2.9D-01, -1.3D+00, 2.0D-01, r^2= 1.8D+00 + Vector 14 Occ=2.000000D+00 E=-3.720057D-01 + MO Center= 7.9D-01, -2.1D+00, 8.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.502697 6 Cl pz 37 0.481635 6 Cl pz - 31 0.269826 6 Cl px 35 0.258450 6 Cl px - 29 -0.235626 6 Cl pz + 37 0.525607 6 Cl pz 33 0.517947 6 Cl pz + 29 -0.245851 6 Cl pz 35 0.190187 6 Cl px + 31 0.179143 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.131013D-01 - MO Center= 2.8D-01, -1.4D+00, 1.6D-01, r^2= 1.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.450769D-01 + MO Center= 7.3D-01, -1.9D+00, 8.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.505388 6 Cl px 35 0.484985 6 Cl px - 33 -0.272262 6 Cl pz 37 -0.261320 6 Cl pz - 27 -0.236753 6 Cl px + 32 0.500065 6 Cl py 36 0.494340 6 Cl py + 28 -0.236317 6 Cl py 33 0.161709 6 Cl pz + 35 -0.157385 6 Cl px 31 -0.155576 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.749087D-01 - MO Center= 3.3D-01, 2.7D+00, 1.2D+00, r^2= 4.9D-01 + Vector 16 Occ=2.000000D+00 E=-3.022280D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.550724 2 F px 12 0.441180 2 F px - 18 -0.315988 2 F pz 14 -0.253238 2 F pz + 16 0.482008 2 F px 12 0.372344 2 F px + 17 -0.324219 2 F py 18 0.296405 2 F pz + 13 -0.250456 2 F py 14 0.228968 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.701165D-01 - MO Center= 3.3D-01, 2.6D+00, 1.2D+00, r^2= 8.8D-01 + Vector 17 Occ=2.000000D+00 E=-3.022254D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.497337 2 F pz 14 0.396376 2 F pz - 16 0.314143 2 F px 12 0.251748 2 F px - 20 0.206141 3 H s 17 -0.202999 2 F py - 13 -0.171634 2 F py + 18 0.461460 2 F pz 16 -0.416463 2 F px + 14 0.356472 2 F pz 12 -0.321714 2 F px + 17 -0.197273 2 F py 13 -0.152394 2 F py - Vector 18 Occ=2.000000D+00 E=-3.358838D-01 - MO Center= 3.0D-01, 2.0D+00, 9.6D-01, r^2= 2.8D+00 + Vector 18 Occ=2.000000D+00 E=-3.018431D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.526169 2 F py 13 0.422150 2 F py - 6 0.253413 1 C s 36 -0.231791 6 Cl py - 18 0.207460 2 F pz 9 0.196054 1 C pz - 32 -0.194412 6 Cl py 14 0.164410 2 F pz + 17 0.530136 2 F py 13 0.409273 2 F py + 18 0.352708 2 F pz 14 0.272292 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.428138D-01 - MO Center= 1.9D-02, 2.6D-01, 5.1D-02, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E=-7.423081D-02 + MO Center= -1.7D-01, 3.1D-01, -2.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.798343 1 C py 36 0.530013 6 Cl py - 6 -0.419654 1 C s 4 0.407504 1 C py - 32 0.269252 6 Cl py 34 0.239830 6 Cl s - 30 0.154186 6 Cl s + 8 0.412282 1 C py 9 -0.348727 1 C pz + 6 -0.318730 1 C s 20 0.315261 3 H s + 4 0.269356 1 C py 5 -0.200778 1 C pz + 32 0.186345 6 Cl py 7 -0.176028 1 C px + 36 0.169998 6 Cl py 24 0.154245 5 H s - Vector 20 Occ=0.000000D+00 E= 3.032662D-01 - MO Center= -3.4D-01, 8.0D-01, -4.4D-01, r^2= 3.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.856440D-02 + MO Center= -3.9D-01, 1.0D+00, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.051816 1 C s 24 -1.336761 5 H s - 22 -1.325310 4 H s 9 -0.523051 1 C pz - 20 -0.350546 3 H s 7 -0.339910 1 C px - 8 0.179686 1 C py + 20 0.746325 3 H s 6 -0.646810 1 C s + 24 0.474367 5 H s 8 -0.448016 1 C py + 4 -0.238893 1 C py 7 0.230024 1 C px + 19 0.196573 3 H s - Vector 21 Occ=0.000000D+00 E= 3.482274D-01 - MO Center= -3.5D-01, 7.9D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.698666D-01 + MO Center= -1.0D+00, 4.0D-01, -8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.526587 4 H s 24 -1.513646 5 H s - 7 -1.234974 1 C px 9 0.735919 1 C pz - 3 -0.252897 1 C px 8 -0.168700 1 C py - 5 0.150978 1 C pz + 24 1.061881 5 H s 20 -0.574452 3 H s + 7 0.570368 1 C px 8 0.454154 1 C py + 9 0.444031 1 C pz 6 -0.349265 1 C s + 3 0.241359 1 C px 4 0.206258 1 C py + 5 0.172519 1 C pz 23 0.166494 5 H s - Vector 22 Occ=0.000000D+00 E= 4.365567D-01 - MO Center= 4.0D-01, 1.1D+00, 8.8D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.635872D-01 + MO Center= 3.9D-01, 5.2D-01, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.216983 3 H s 9 -1.188122 1 C pz - 6 -0.894515 1 C s 7 -0.641159 1 C px - 8 -0.459267 1 C py 24 -0.428254 5 H s - 22 -0.420540 4 H s 15 -0.330091 2 F s - 17 0.298487 2 F py 5 -0.202904 1 C pz + 22 1.919223 4 H s 6 -1.211210 1 C s + 9 0.770728 1 C pz 7 -0.763001 1 C px + 3 -0.208957 1 C px 5 0.180589 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.351215D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.131589D-01 + MO Center= 6.4D-01, -1.8D+00, 5.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.709973 6 Cl s 34 -1.641547 6 Cl s - 32 -0.462444 6 Cl py 26 -0.394338 6 Cl s - 36 0.351509 6 Cl py 6 -0.153182 1 C s + 30 1.657666 6 Cl s 34 -1.523566 6 Cl s + 26 -0.396872 6 Cl s 4 -0.328527 1 C py + 5 0.236963 1 C pz 8 0.187043 1 C py + 33 -0.164437 6 Cl pz 3 0.151627 1 C px - Vector 24 Occ=0.000000D+00 E= 8.156513D-01 - MO Center= 2.4D-01, -1.0D+00, 1.6D-01, r^2= 2.5D+00 + Vector 24 Occ=0.000000D+00 E= 8.102126D-01 + MO Center= 5.2D-01, -1.5D+00, 5.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.016895 6 Cl pz 37 -0.913019 6 Cl pz - 31 0.447802 6 Cl px 9 -0.399294 1 C pz - 35 -0.399074 6 Cl px 29 -0.295832 6 Cl pz - 19 0.263877 3 H s 5 0.242630 1 C pz - 36 -0.189455 6 Cl py 32 0.183541 6 Cl py + 32 0.757977 6 Cl py 36 -0.653096 6 Cl py + 30 -0.592299 6 Cl s 34 0.574209 6 Cl s + 5 0.464217 1 C pz 4 -0.410611 1 C py + 9 -0.402011 1 C pz 33 -0.384053 6 Cl pz + 31 -0.344018 6 Cl px 37 0.331336 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.192624D-01 - MO Center= 2.5D-01, -1.0D+00, 1.5D-01, r^2= 2.5D+00 + Vector 25 Occ=0.000000D+00 E= 8.238134D-01 + MO Center= 7.0D-02, -6.3D-01, 9.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.013227 6 Cl px 35 -0.912846 6 Cl px - 33 -0.471466 6 Cl pz 37 0.425585 6 Cl pz - 7 -0.411302 1 C px 27 -0.294497 6 Cl px - 23 -0.237577 5 H s 3 0.228983 1 C px - 21 0.220429 4 H s 9 0.195722 1 C pz + 9 0.762450 1 C pz 7 -0.666197 1 C px + 33 -0.550071 6 Cl pz 31 0.539009 6 Cl px + 37 0.501337 6 Cl pz 35 -0.492432 6 Cl px + 5 -0.486213 1 C pz 21 0.461324 4 H s + 3 0.421560 1 C px 6 -0.252608 1 C s - Vector 26 Occ=0.000000D+00 E= 8.969249D-01 - MO Center= 1.4D-01, -7.1D-01, 6.6D-02, r^2= 3.2D+00 + Vector 26 Occ=0.000000D+00 E= 8.599939D-01 + MO Center= 7.1D-01, -1.8D+00, 7.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.382640 6 Cl py 32 -1.041772 6 Cl py - 34 1.020329 6 Cl s 8 0.808022 1 C py - 30 -0.764161 6 Cl s 28 0.287749 6 Cl py - 21 -0.262637 4 H s 4 -0.260945 1 C py - 23 -0.254619 5 H s 35 -0.240531 6 Cl px + 31 0.917942 6 Cl px 35 -0.861637 6 Cl px + 32 0.503424 6 Cl py 33 0.493275 6 Cl pz + 36 -0.469777 6 Cl py 37 -0.462620 6 Cl pz + 9 -0.451861 1 C pz 5 0.329702 1 C pz + 27 -0.265510 6 Cl px 8 -0.163134 1 C py - Vector 27 Occ=0.000000D+00 E= 9.605023D-01 - MO Center= 9.4D-02, 3.4D-01, 1.6D-01, r^2= 2.9D+00 + Vector 27 Occ=0.000000D+00 E= 9.013718D-01 + MO Center= 4.1D-01, -1.3D+00, 5.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.270504 1 C px 3 -0.652876 1 C px - 9 -0.648501 1 C pz 35 -0.594277 6 Cl px - 23 0.464373 5 H s 31 0.455964 6 Cl px - 21 -0.427126 4 H s 5 0.331412 1 C pz - 37 0.307718 6 Cl pz 33 -0.237058 6 Cl pz + 33 0.855376 6 Cl pz 37 -0.826581 6 Cl pz + 7 -0.637226 1 C px 9 0.499881 1 C pz + 31 -0.443211 6 Cl px 35 0.425234 6 Cl px + 3 0.416359 1 C px 21 0.325861 4 H s + 32 0.326071 6 Cl py 36 -0.307596 6 Cl py - Vector 28 Occ=0.000000D+00 E= 9.771028D-01 - MO Center= -9.0D-02, 2.1D-01, -1.1D-01, r^2= 2.8D+00 + Vector 28 Occ=0.000000D+00 E= 9.769162D-01 + MO Center= -2.9D-01, 6.3D-01, -3.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.302574 1 C pz 5 -0.696774 1 C pz - 7 0.643678 1 C px 37 -0.613345 6 Cl pz - 33 0.467376 6 Cl pz 19 -0.426665 3 H s - 3 -0.369197 1 C px 35 -0.326073 6 Cl px - 21 0.291543 4 H s 31 0.249851 6 Cl px + 20 -0.951198 3 H s 7 0.935640 1 C px + 8 0.836379 1 C py 24 0.838251 5 H s + 3 -0.613042 1 C px 9 0.608782 1 C pz + 4 -0.572465 1 C py 19 0.487130 3 H s + 5 -0.419568 1 C pz 23 -0.302434 5 H s center of mass -------------- - x = 0.42442683 y = 0.38495837 z = 0.77262636 + x = 1.08501218 y = 0.54090174 z = 1.76666652 moments of inertia (a.u.) ------------------ - 843.861271314476 3.179382943526 -10.386313305661 - 3.179382943526 75.522373153955 -170.391145957917 - -10.386313305661 -170.391145957917 792.521759614798 + 2267.758917874461 4.294798427110 -104.064058429109 + 4.294798427110 319.016798867758 -356.803590973228 + -104.064058429109 -356.803590973228 2082.030762641363 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.52 1.99 0.41 1.44 1.20 1.49 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.64 0.42 0.22 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.48 0.26 - 6 Cl 17 17.58 2.00 1.96 5.91 1.08 2.95 0.93 2.75 + 1 C 6 6.47 1.99 0.40 1.16 1.31 1.61 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.52 0.20 0.32 + 4 H 1 0.66 0.46 0.20 + 5 H 1 0.57 0.26 0.31 + 6 Cl 17 17.78 2.00 1.96 5.91 1.07 2.89 0.96 2.98 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -159848,19 +107549,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.960979 0.000000 13.731185 - 1 0 1 0 -1.732939 0.000000 14.592645 - 1 0 0 1 -2.042509 0.000000 25.285116 + 1 1 0 0 -3.427674 0.000000 34.860215 + 1 0 1 0 -4.021207 0.000000 18.444797 + 1 0 0 1 -6.696754 0.000000 55.814103 - 2 2 0 0 -19.918194 0.000000 14.791495 - 2 1 1 0 -1.704041 0.000000 3.196793 - 2 1 0 1 -1.322855 0.000000 15.691506 - 2 0 2 0 -45.234584 0.000000 383.262011 - 2 0 1 1 -8.849299 0.000000 90.361409 - 2 0 0 2 -23.582544 0.000000 52.720104 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -22.216650 0.000000 76.287248 + 2 1 1 0 -8.388490 0.000000 14.984428 + 2 1 0 1 -6.355315 0.000000 115.982611 + 2 0 2 0 -103.397507 0.000000 978.169134 + 2 0 1 1 -30.629666 0.000000 196.452906 + 2 0 0 2 -36.777827 0.000000 230.132942 NWChem Gradients Module ----------------------- @@ -159877,42 +107575,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.130283 1.376898 -0.002768 -0.004385 0.016246 -0.004552 - 2 F 0.632990 5.172061 2.237650 -0.000307 0.000181 -0.000165 - 3 H 0.733291 2.226840 1.657895 0.003877 -0.003529 0.004970 - 4 H 0.775301 1.705565 -1.793006 0.001622 0.000463 -0.002928 - 5 H -2.161238 1.308411 -0.060770 -0.003299 -0.001359 -0.000085 - 6 Cl 0.556977 -2.674006 0.315221 0.002492 -0.012002 0.002759 + 1 C -0.650147 0.935228 -1.180147 0.382426 2.792524 -4.574895 + 2 F 1.602105 8.670717 4.171163 0.000234 0.000882 0.000552 + 3 H 0.198290 3.336067 0.588994 0.030159 0.076184 0.038833 + 4 H 0.764003 0.993915 -2.707183 -0.511755 -2.295176 0.700806 + 5 H -3.010127 -0.028244 -2.310019 -0.080309 -0.029090 -0.054149 + 6 Cl 1.552352 -4.088515 1.751925 0.179244 -0.545324 3.888852 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 6 - neb: final energy -595.64181159592033 + neb: final energy -595.35330927898656 neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.62757000 0.85774237 -1.24692222 2.000 + 2 1.94211730 9.88544552 4.94524337 1.720 + 3 0.34897689 3.72518198 0.90994173 1.300 + 4 0.76456486 0.97698451 -2.72427741 1.300 + 5 -3.31882877 -0.06289906 -2.79488649 1.300 + 6 2.01145299 -4.99990495 2.46677238 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 28, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 148 + molecular surface = 153.064 angstrom**2 + molecular volume = 91.878 angstrom**3 + G(cav/disp) = 1.625 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -159921,2382 +107645,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12404818 1.27842365 -0.00274887 2.000 - 2 0.99934075 5.03261110 2.79808948 1.720 - 3 0.70702837 2.31010235 1.62795146 1.300 - 4 0.75415844 1.68168087 -1.79520175 1.300 - 5 -2.15999245 1.29956763 -0.06760712 1.300 - 6 0.54295801 -2.52413152 0.33759057 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 165 ) 165 - 2 ( 28, 455 ) 455 - 3 ( 4, 23 ) 23 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 108 - molecular surface = 89.341 angstrom**2 - molecular volume = 54.990 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 350.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 350.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42388 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.915D+04 #integrals = 1.799D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6480487512 2.34D-02 7.17D-03 343.7 - 2 -595.6481118969 1.67D-03 1.27D-03 343.7 - 3 -595.6481135974 3.46D-04 2.82D-04 343.8 - 4 -595.6481137621 7.35D-05 5.99D-05 343.9 - 5 -595.6481140744 1.40D-05 1.10D-05 344.0 - 6 -595.6481140720 1.46D-06 1.10D-06 344.1 - 7 -595.6481141298 7.45D-07 4.08D-07 344.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6481141298 - (electrostatic) solvation energy = 595.6481141298 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.648114129832 - One-electron energy = -1006.381476974254 - Two-electron energy = 321.090780225733 - Nuclear repulsion energy = 83.171287141562 - COSMO energy = 6.471295477127 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0626 - 2 -25.8335 - 3 -11.2132 - 4 -10.4541 - 5 -7.9177 - 6 -7.9150 - 7 -7.9149 - 8 -1.2609 - 9 -1.0587 - 10 -0.9032 - 11 -0.5940 - 12 -0.5887 - 13 -0.4681 - 14 -0.4271 - 15 -0.4241 - 16 -0.3664 - 17 -0.3646 - 18 -0.3330 - 19 0.1592 - 20 0.3086 - 21 0.3488 - 22 0.4761 - 23 0.7333 - 24 0.8116 - 25 0.8149 - 26 0.8772 - 27 0.9627 - 28 0.9857 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.260887D+00 - MO Center= 5.3D-01, 2.6D+00, 1.5D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819134 2 F s 10 -0.251983 2 F s - 11 0.230081 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.058704D+00 - MO Center= 2.0D-01, -8.6D-01, 1.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513684 6 Cl s 34 0.434376 6 Cl s - 26 -0.411896 6 Cl s 6 0.288935 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.032498D-01 - MO Center= -2.8D-02, 3.2D-01, -1.1D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.590128 1 C s 34 -0.314745 6 Cl s - 30 -0.265777 6 Cl s 26 0.223503 6 Cl s - 1 -0.188391 1 C s 2 0.189044 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.939951D-01 - MO Center= -1.7D-01, 6.3D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.324980 1 C px 7 0.256746 1 C px - 21 0.222015 4 H s 23 -0.217761 5 H s - 5 -0.199833 1 C pz 22 0.172516 4 H s - 24 -0.169971 5 H s 9 -0.158813 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.887145D-01 - MO Center= 7.5D-02, 8.9D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.315190 1 C pz 9 0.279665 1 C pz - 19 0.228275 3 H s 3 0.181943 1 C px - 7 0.160422 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.680854D-01 - MO Center= 2.0D-01, -7.0D-01, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.482863 6 Cl py 36 0.400651 6 Cl py - 28 -0.228487 6 Cl py 8 -0.213901 1 C py - 4 -0.192133 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.270966D-01 - MO Center= 2.9D-01, -1.1D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.499239 6 Cl pz 37 0.465605 6 Cl pz - 31 0.277692 6 Cl px 35 0.258785 6 Cl px - 29 -0.232544 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.241451D-01 - MO Center= 2.6D-01, -1.2D+00, 1.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.503540 6 Cl px 35 0.471171 6 Cl px - 33 -0.282373 6 Cl pz 37 -0.264214 6 Cl pz - 27 -0.234390 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.663640D-01 - MO Center= 5.3D-01, 2.7D+00, 1.5D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.572906 2 F px 12 0.457038 2 F px - 18 -0.283865 2 F pz 14 -0.227002 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.646348D-01 - MO Center= 5.3D-01, 2.6D+00, 1.5D+00, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.503723 2 F pz 14 0.398295 2 F pz - 16 0.277469 2 F px 17 -0.273887 2 F py - 13 -0.225959 2 F py 12 0.220190 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.330163D-01 - MO Center= 4.5D-01, 2.1D+00, 1.2D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.499671 2 F py 13 0.405831 2 F py - 6 0.311833 1 C s 18 0.252682 2 F pz - 9 0.238928 1 C pz 20 -0.229962 3 H s - 14 0.204559 2 F pz 5 0.154925 1 C pz - 36 -0.152190 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.591590D-01 - MO Center= 4.4D-02, 4.8D-02, 5.3D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.855346 1 C py 36 0.668843 6 Cl py - 6 -0.614030 1 C s 4 0.372143 1 C py - 34 0.363333 6 Cl s 32 0.292933 6 Cl py - 30 0.156487 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.085598D-01 - MO Center= -3.7D-01, 7.8D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.989505 1 C s 24 -1.367969 5 H s - 22 -1.344306 4 H s 9 -0.603315 1 C pz - 7 -0.404407 1 C px 8 0.249807 1 C py - 20 -0.239125 3 H s 30 0.162528 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.488421D-01 - MO Center= -3.4D-01, 7.8D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.523184 4 H s 24 -1.498248 5 H s - 7 -1.234681 1 C px 9 0.741959 1 C pz - 3 -0.247394 1 C px 8 -0.166032 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.760542D-01 - MO Center= 3.8D-01, 1.1D+00, 8.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.208467 3 H s 9 -1.119281 1 C pz - 6 -0.974401 1 C s 7 -0.589094 1 C px - 8 -0.571338 1 C py 15 -0.394924 2 F s - 17 0.342345 2 F py 24 -0.320840 5 H s - 22 -0.317077 4 H s 5 -0.198637 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.332634D-01 - MO Center= 3.5D-01, -1.7D+00, 2.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.699927 6 Cl s 34 -1.680701 6 Cl s - 32 -0.498126 6 Cl py 26 -0.384979 6 Cl s - 36 0.334024 6 Cl py 8 -0.211569 1 C py - 28 0.150307 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.116017D-01 - MO Center= 2.7D-01, -1.1D+00, 2.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.020253 6 Cl pz 37 -0.931173 6 Cl pz - 31 0.490560 6 Cl px 35 -0.442331 6 Cl px - 29 -0.295275 6 Cl pz 36 -0.261088 6 Cl py - 9 -0.252095 1 C pz 19 0.240016 3 H s - 32 0.235228 6 Cl py 5 0.195889 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.148538D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.020630 6 Cl px 35 -0.933179 6 Cl px - 33 -0.522848 6 Cl pz 37 0.478896 6 Cl pz - 7 -0.295538 1 C px 27 -0.295219 6 Cl px - 23 -0.209145 5 H s 21 0.201378 4 H s - 3 0.184560 1 C px 9 0.157803 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.772121D-01 - MO Center= 1.5D-01, -7.4D-01, 8.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.481458 6 Cl py 34 1.236295 6 Cl s - 32 -1.014117 6 Cl py 8 0.948720 1 C py - 30 -0.852737 6 Cl s 4 -0.303008 1 C py - 35 -0.304102 6 Cl px 6 -0.294006 1 C s - 28 0.279888 6 Cl py 31 0.224438 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.626989D-01 - MO Center= 7.0D-02, 3.9D-01, 1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.261568 1 C px 9 -0.708591 1 C pz - 3 -0.653578 1 C px 35 -0.559837 6 Cl px - 23 0.475125 5 H s 21 -0.457136 4 H s - 31 0.381166 6 Cl px 5 0.365866 1 C pz - 37 0.318753 6 Cl pz 33 -0.218173 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.857132D-01 - MO Center= -1.0D-01, 2.9D-01, -1.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.287961 1 C pz 5 -0.710689 1 C pz - 7 0.704057 1 C px 37 -0.567385 6 Cl pz - 3 -0.410364 1 C px 19 -0.404063 3 H s - 33 0.381689 6 Cl pz 21 0.320117 4 H s - 35 -0.319776 6 Cl px 23 0.298675 5 H s - - - center of mass - -------------- - x = 0.51861523 y = 0.40613317 z = 0.93773033 - - moments of inertia (a.u.) - ------------------ - 820.121137672234 -31.284720444406 -25.929045986662 - -31.284720444406 114.677187268104 -212.074138101968 - -25.929045986662 -212.074138101968 738.824281221904 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.65 1.99 0.38 1.48 1.23 1.57 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.43 2.00 1.96 5.91 1.09 2.96 0.91 2.60 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.187404 0.000000 16.781258 - 1 0 1 0 -2.242845 0.000000 15.345157 - 1 0 0 1 -2.516454 0.000000 30.670494 - - 2 2 0 0 -20.404380 0.000000 19.826334 - 2 1 1 0 -3.461426 0.000000 21.108173 - 2 1 0 1 -2.519856 0.000000 28.227479 - 2 0 2 0 -43.345402 0.000000 355.915351 - 2 0 1 1 -11.233516 0.000000 112.882007 - 2 0 0 2 -26.086962 0.000000 78.278780 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.124048 1.278424 -0.002749 -0.002837 0.008645 -0.003353 - 2 F 0.999341 5.032611 2.798089 -0.001410 0.003537 -0.002240 - 3 H 0.707028 2.310102 1.627951 0.004235 -0.004851 0.005472 - 4 H 0.754158 1.681681 -1.795202 0.002102 0.002096 -0.001432 - 5 H -2.159992 1.299568 -0.067607 -0.002921 0.000529 0.001292 - 6 Cl 0.542958 -2.524132 0.337591 0.000832 -0.009956 0.000262 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.40 | - ---------------------------------------- - | WALL | 0.08 | 0.40 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64811412983215 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12264066 1.26390138 -0.00112551 2.000 - 2 1.39374008 4.80557295 3.38409480 1.720 - 3 0.69848001 2.32212760 1.61809813 1.300 - 4 0.74261360 1.67936067 -1.79545997 1.300 - 5 -2.15565976 1.29871787 -0.07956065 1.300 - 6 0.56511203 -2.41778154 0.39075530 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 182 ) 182 - 2 ( 29, 475 ) 475 - 3 ( 2, 6 ) 6 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 107 - molecular surface = 91.274 angstrom**2 - molecular volume = 56.301 angstrom**3 - G(cav/disp) = 1.316 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 351.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 351.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.867D+04 #integrals = 1.797D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6519998267 9.93D-03 3.68D-03 344.8 - 2 -595.6520118197 5.28D-04 4.37D-04 344.8 - 3 -595.6520119563 1.06D-04 8.87D-05 344.9 - 4 -595.6520120028 2.03D-05 1.69D-05 345.0 - 5 -595.6520120428 1.65D-06 1.33D-06 345.1 - 6 -595.6520121182 7.64D-07 3.36D-07 345.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6520121182 - (electrostatic) solvation energy = 595.6520121182 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652012118200 - One-electron energy = -1006.648602026931 - Two-electron energy = 321.181864580722 - Nuclear repulsion energy = 83.337509688794 - COSMO energy = 6.477215639215 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0706 - 2 -25.8250 - 3 -11.2112 - 4 -10.4629 - 5 -7.9266 - 6 -7.9236 - 7 -7.9235 - 8 -1.2510 - 9 -1.0733 - 10 -0.9029 - 11 -0.5950 - 12 -0.5886 - 13 -0.4787 - 14 -0.4314 - 15 -0.4289 - 16 -0.3587 - 17 -0.3583 - 18 -0.3323 - 19 0.1664 - 20 0.3102 - 21 0.3473 - 22 0.4858 - 23 0.7322 - 24 0.8101 - 25 0.8124 - 26 0.8688 - 27 0.9595 - 28 0.9854 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.250990D+00 - MO Center= 7.3D-01, 2.5D+00, 1.8D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.821093 2 F s 10 -0.252399 2 F s - 11 0.230288 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.073295D+00 - MO Center= 2.0D-01, -7.9D-01, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.512380 6 Cl s 34 0.421910 6 Cl s - 26 -0.409100 6 Cl s 6 0.300607 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.028737D-01 - MO Center= -2.1D-02, 3.0D-01, -2.8D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.594777 1 C s 34 -0.323787 6 Cl s - 30 -0.274400 6 Cl s 26 0.228868 6 Cl s - 1 -0.187064 1 C s 2 0.184310 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.949679D-01 - MO Center= -1.7D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.325083 1 C px 7 0.261508 1 C px - 21 0.216371 4 H s 23 -0.216410 5 H s - 5 -0.191692 1 C pz 22 0.166716 4 H s - 24 -0.167288 5 H s 9 -0.154562 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.886196D-01 - MO Center= 8.5D-02, 8.0D-01, 2.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318339 1 C pz 9 0.286822 1 C pz - 19 0.226883 3 H s 3 0.174746 1 C px - 7 0.156542 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.786812D-01 - MO Center= 2.0D-01, -7.0D-01, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.485350 6 Cl py 36 0.385397 6 Cl py - 28 -0.229039 6 Cl py 8 -0.225831 1 C py - 4 -0.212084 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.314307D-01 - MO Center= 3.1D-01, -1.0D+00, 2.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.499913 6 Cl pz 37 0.461184 6 Cl pz - 31 0.273892 6 Cl px 35 0.252440 6 Cl px - 29 -0.232126 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.288638D-01 - MO Center= 2.6D-01, -1.1D+00, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.503651 6 Cl px 35 0.466251 6 Cl px - 33 -0.282407 6 Cl pz 37 -0.261463 6 Cl pz - 27 -0.233740 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.587300D-01 - MO Center= 7.4D-01, 2.5D+00, 1.8D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.582793 2 F px 12 0.464071 2 F px - 18 -0.270416 2 F pz 14 -0.215814 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.582780D-01 - MO Center= 7.4D-01, 2.5D+00, 1.8D+00, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.452529 2 F pz 17 -0.392708 2 F py - 14 0.357828 2 F pz 13 -0.316089 2 F py - 16 0.231017 2 F px 12 0.182864 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.322518D-01 - MO Center= 6.3D-01, 2.2D+00, 1.5D+00, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.444400 2 F py 13 0.363815 2 F py - 18 0.331282 2 F pz 6 0.323201 1 C s - 20 -0.282711 3 H s 14 0.271566 2 F pz - 9 0.237180 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.664262D-01 - MO Center= 6.0D-02, -2.0D-02, 6.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.879070 1 C py 36 0.738151 6 Cl py - 6 -0.729441 1 C s 34 0.435306 6 Cl s - 4 0.352602 1 C py 32 0.300346 6 Cl py - 30 0.153291 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.102370D-01 - MO Center= -3.7D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.960310 1 C s 24 -1.377580 5 H s - 22 -1.356685 4 H s 9 -0.642159 1 C pz - 7 -0.426502 1 C px 8 0.263029 1 C py - 20 -0.184490 3 H s 30 0.173050 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.473328D-01 - MO Center= -3.4D-01, 7.7D-01, -4.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.519478 4 H s 24 -1.499150 5 H s - 7 -1.237335 1 C px 9 0.740506 1 C pz - 3 -0.245233 1 C px 8 -0.166691 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.857838D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.148404 3 H s 9 -1.095348 1 C pz - 6 -0.969512 1 C s 7 -0.574888 1 C px - 8 -0.571704 1 C py 15 -0.362619 2 F s - 24 -0.295365 5 H s 17 0.293634 2 F py - 22 -0.292197 4 H s 5 -0.202719 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.322050D-01 - MO Center= 3.7D-01, -1.6D+00, 2.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.705050 6 Cl s 30 1.696227 6 Cl s - 32 -0.507564 6 Cl py 26 -0.380741 6 Cl s - 36 0.316516 6 Cl py 8 -0.250524 1 C py - 28 0.153520 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.101119D-01 - MO Center= 2.8D-01, -1.1D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.036711 6 Cl pz 37 -0.953141 6 Cl pz - 31 0.465495 6 Cl px 35 -0.421720 6 Cl px - 36 -0.301487 6 Cl py 29 -0.299288 6 Cl pz - 32 0.270805 6 Cl py 19 0.227641 3 H s - 9 -0.214386 1 C pz 5 0.174257 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.124281D-01 - MO Center= 2.7D-01, -1.1D+00, 1.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.038943 6 Cl px 35 -0.956608 6 Cl px - 33 -0.505093 6 Cl pz 37 0.466110 6 Cl pz - 27 -0.299838 6 Cl px 7 -0.258879 1 C px - 23 -0.201383 5 H s 21 0.189561 4 H s - 3 0.170317 1 C px 32 0.155252 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.688272D-01 - MO Center= 1.8D-01, -7.5D-01, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.516578 6 Cl py 34 1.319723 6 Cl s - 32 -1.002184 6 Cl py 8 0.991704 1 C py - 30 -0.877439 6 Cl s 35 -0.345389 6 Cl px - 6 -0.336386 1 C s 4 -0.305069 1 C py - 28 0.277291 6 Cl py 31 0.247196 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.594747D-01 - MO Center= 6.2D-02, 4.2D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.258808 1 C px 9 -0.725549 1 C pz - 3 -0.654097 1 C px 35 -0.550540 6 Cl px - 23 0.478346 5 H s 21 -0.466609 4 H s - 5 0.375774 1 C pz 31 0.352928 6 Cl px - 37 0.321601 6 Cl pz 33 -0.207439 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.853871D-01 - MO Center= -1.1D-01, 3.4D-01, -1.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.307628 1 C pz 7 0.735745 1 C px - 5 -0.718265 1 C pz 37 -0.544308 6 Cl pz - 3 -0.421358 1 C px 19 -0.400933 3 H s - 33 0.340389 6 Cl pz 21 0.326290 4 H s - 23 0.315400 5 H s 35 -0.306338 6 Cl px - - - center of mass - -------------- - x = 0.63846704 y = 0.39512056 z = 1.12600949 - - moments of inertia (a.u.) - ------------------ - 802.863369448036 -60.272973637105 -47.699698610933 - -60.272973637105 167.191560755717 -245.856728699864 - -47.699698610933 -245.856728699864 687.391366525317 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.70 1.99 0.37 1.50 1.25 1.60 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.24 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.36 2.00 1.96 5.91 1.10 2.97 0.90 2.52 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.518922 0.000000 20.700155 - 1 0 1 0 -2.387522 0.000000 15.031485 - 1 0 0 1 -3.078305 0.000000 36.836018 - - 2 2 0 0 -21.177056 0.000000 28.688043 - 2 1 1 0 -5.029245 0.000000 36.191528 - 2 1 0 1 -4.205522 0.000000 46.172096 - 2 0 2 0 -41.279605 0.000000 326.702008 - 2 0 1 1 -13.312136 0.000000 130.932037 - 2 0 0 2 -29.261076 0.000000 111.512859 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.122641 1.263901 -0.001126 -0.001311 0.001513 -0.002086 - 2 F 1.393740 4.805573 3.384095 -0.000240 0.006409 0.000553 - 3 H 0.698480 2.322128 1.618098 0.002430 -0.003945 0.002875 - 4 H 0.742614 1.679361 -1.795460 0.001385 0.001406 -0.000801 - 5 H -2.155660 1.298718 -0.079561 -0.001562 0.000193 0.000997 - 6 Cl 0.565112 -2.417782 0.390755 -0.000702 -0.005576 -0.001537 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.65201211819965 - neb: running bead 9 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12573652 1.28016640 -0.00241114 2.000 - 2 1.79339446 4.54402368 3.99317895 1.720 - 3 0.68839375 2.31649536 1.60474924 1.300 - 4 0.73085401 1.67928724 -1.80202806 1.300 - 5 -2.15624673 1.30460571 -0.09233800 1.300 - 6 0.62314393 -2.32351525 0.48327731 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 190 ) 190 - 2 ( 29, 492 ) 492 - 3 ( 0, 0 ) 0 - 4 ( 11, 168 ) 168 - 5 ( 16, 159 ) 159 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 104 - molecular surface = 92.228 angstrom**2 - molecular volume = 56.917 angstrom**3 - G(cav/disp) = 1.321 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 352.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 352.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.773D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6525396104 4.43D-03 2.18D-03 345.8 - 2 -595.6525422273 1.44D-04 1.18D-04 345.8 - 3 -595.6525420414 2.49D-05 1.90D-05 345.9 - 4 -595.6525423061 1.20D-06 1.02D-06 346.0 - 5 -595.6525424117 9.11D-07 4.69D-07 346.1 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6525424117 - (electrostatic) solvation energy = 595.6525424117 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652542411683 - One-electron energy = -1005.619582775121 - Two-electron energy = 320.639362386968 - Nuclear repulsion energy = 82.860134686500 - COSMO energy = 6.467543289970 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0760 - 2 -25.8133 - 3 -11.2176 - 4 -10.4688 - 5 -7.9325 - 6 -7.9292 - 7 -7.9292 - 8 -1.2382 - 9 -1.0835 - 10 -0.9076 - 11 -0.6001 - 12 -0.5961 - 13 -0.4857 - 14 -0.4338 - 15 -0.4325 - 16 -0.3484 - 17 -0.3483 - 18 -0.3295 - 19 0.1671 - 20 0.3094 - 21 0.3440 - 22 0.4645 - 23 0.7305 - 24 0.8091 - 25 0.8097 - 26 0.8642 - 27 0.9541 - 28 0.9783 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.238248D+00 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.826027 2 F s 10 -0.253039 2 F s - 11 0.230067 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.083540D+00 - MO Center= 2.2D-01, -7.2D-01, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.508733 6 Cl s 34 0.410746 6 Cl s - 26 -0.404954 6 Cl s 6 0.313062 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.076096D-01 - MO Center= -5.9D-03, 2.8D-01, 1.6D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.591585 1 C s 34 -0.333174 6 Cl s - 30 -0.284849 6 Cl s 26 0.236291 6 Cl s - 1 -0.185511 1 C s 2 0.182561 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.000597D-01 - MO Center= -1.5D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.319556 1 C px 7 0.259451 1 C px - 21 0.218399 4 H s 23 -0.210802 5 H s - 5 -0.203016 1 C pz 9 -0.166300 1 C pz - 22 0.163587 4 H s 24 -0.158658 5 H s - - Vector 12 Occ=2.000000D+00 E=-5.960831D-01 - MO Center= 5.7D-02, 7.4D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316867 1 C pz 9 0.282503 1 C pz - 19 0.230502 3 H s 3 0.188629 1 C px - 7 0.166862 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.857390D-01 - MO Center= 2.2D-01, -6.7D-01, 1.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.480922 6 Cl py 36 0.370535 6 Cl py - 8 -0.237040 1 C py 4 -0.226254 1 C py - 28 -0.226577 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.338316D-01 - MO Center= 3.3D-01, -1.0D+00, 3.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.497443 6 Cl pz 37 0.456207 6 Cl pz - 31 0.275109 6 Cl px 35 0.252247 6 Cl px - 29 -0.230493 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.325121D-01 - MO Center= 2.9D-01, -1.1D+00, 2.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.500294 6 Cl px 35 0.459855 6 Cl px - 33 -0.289654 6 Cl pz 37 -0.266237 6 Cl pz - 27 -0.231762 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.484121D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.584922 2 F px 12 0.464728 2 F px - 18 -0.270047 2 F pz 14 -0.214737 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.483004D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.493062 2 F py 13 0.392533 2 F py - 18 -0.375795 2 F pz 14 -0.297816 2 F pz - 16 -0.174720 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.294722D-01 - MO Center= 8.6D-01, 2.2D+00, 1.9D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.408987 2 F pz 17 0.375579 2 F py - 14 0.334040 2 F pz 20 -0.319061 3 H s - 6 0.309581 1 C s 13 0.306279 2 F py - 9 0.212700 1 C pz 16 0.188002 2 F px - 12 0.153626 2 F px - - Vector 19 Occ=0.000000D+00 E= 1.671452D-01 - MO Center= 7.7D-02, -3.5D-02, 8.6D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.882006 1 C py 6 -0.798857 1 C s - 36 0.768536 6 Cl py 34 0.473833 6 Cl s - 4 0.342244 1 C py 32 0.303478 6 Cl py - 7 -0.162044 1 C px 35 -0.158819 6 Cl px - - Vector 20 Occ=0.000000D+00 E= 3.093994D-01 - MO Center= -3.7D-01, 7.8D-01, -4.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.957209 1 C s 24 -1.376818 5 H s - 22 -1.359973 4 H s 9 -0.648368 1 C pz - 7 -0.427676 1 C px 8 0.262634 1 C py - 20 -0.181550 3 H s 30 0.178048 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.440116D-01 - MO Center= -3.5D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.516665 4 H s 24 -1.501159 5 H s - 7 -1.238093 1 C px 9 0.738560 1 C pz - 3 -0.244309 1 C px 8 -0.162909 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.644704D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.065538 3 H s 9 -1.087709 1 C pz - 6 -0.923885 1 C s 7 -0.571676 1 C px - 8 -0.538198 1 C py 22 -0.315814 4 H s - 24 -0.314585 5 H s 15 -0.271805 2 F s - 5 -0.210147 1 C pz 18 0.210302 2 F pz - - Vector 23 Occ=0.000000D+00 E= 7.304646D-01 - MO Center= 4.0D-01, -1.6D+00, 3.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.718375 6 Cl s 30 1.696208 6 Cl s - 32 -0.505229 6 Cl py 26 -0.379217 6 Cl s - 36 0.303975 6 Cl py 8 -0.263169 1 C py - 28 0.152930 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.090711D-01 - MO Center= 3.1D-01, -1.0D+00, 2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.991371 6 Cl pz 37 -0.914539 6 Cl pz - 31 0.544949 6 Cl px 35 -0.497264 6 Cl px - 36 -0.331667 6 Cl py 32 0.313091 6 Cl py - 29 -0.285792 6 Cl pz 19 0.219158 3 H s - 9 -0.202877 1 C pz 27 -0.157186 6 Cl px - - Vector 25 Occ=0.000000D+00 E= 8.097114D-01 - MO Center= 2.9D-01, -1.0D+00, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.997304 6 Cl px 35 -0.921084 6 Cl px - 33 -0.590060 6 Cl pz 37 0.545463 6 Cl pz - 27 -0.287541 6 Cl px 7 -0.243509 1 C px - 21 0.195635 4 H s 23 -0.194652 5 H s - 29 0.170118 6 Cl pz 3 0.162023 1 C px - - Vector 26 Occ=0.000000D+00 E= 8.642102D-01 - MO Center= 2.1D-01, -7.3D-01, 1.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.524217 6 Cl py 34 1.349454 6 Cl s - 8 1.000306 1 C py 32 -0.995205 6 Cl py - 30 -0.880561 6 Cl s 35 -0.372370 6 Cl px - 6 -0.354717 1 C s 4 -0.304575 1 C py - 37 -0.288860 6 Cl pz 28 0.275986 6 Cl py - - Vector 27 Occ=0.000000D+00 E= 9.540954D-01 - MO Center= 6.6D-02, 4.4D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.262215 1 C px 9 -0.727045 1 C pz - 3 -0.655271 1 C px 35 -0.556699 6 Cl px - 23 0.475713 5 H s 21 -0.467589 4 H s - 5 0.376481 1 C pz 31 0.349225 6 Cl px - 37 0.322152 6 Cl pz 33 -0.202211 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.783061D-01 - MO Center= -1.0D-01, 3.6D-01, -1.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.347563 1 C pz 7 0.746593 1 C px - 5 -0.716426 1 C pz 37 -0.536675 6 Cl pz - 19 -0.438950 3 H s 3 -0.407631 1 C px - 33 0.321544 6 Cl pz 21 0.313870 4 H s - 23 0.302476 5 H s 35 -0.293439 6 Cl px - - - center of mass - -------------- - x = 0.77707036 y = 0.37370797 z = 1.33993150 - - moments of inertia (a.u.) - ------------------ - 794.180789622931 -82.234121229240 -74.740734586140 - -82.234121229240 232.030191956268 -271.452868951552 - -74.740734586140 -271.452868951552 639.980066315877 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.31 2.00 1.96 5.91 1.10 2.97 0.89 2.48 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.923829 0.000000 25.242579 - 1 0 1 0 -2.427542 0.000000 14.377841 - 1 0 0 1 -3.748271 0.000000 43.850241 - - 2 2 0 0 -22.257251 0.000000 41.299907 - 2 1 1 0 -6.476876 0.000000 47.772148 - 2 1 0 1 -6.451518 0.000000 69.560280 - 2 0 2 0 -39.318185 0.000000 297.332762 - 2 0 1 1 -15.315500 0.000000 144.768847 - 2 0 0 2 -33.354892 0.000000 153.310858 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.125737 1.280166 -0.002411 -0.001074 -0.001437 -0.002410 - 2 F 1.793394 4.544024 3.993179 0.002446 0.007448 0.006329 - 3 H 0.688394 2.316495 1.604749 0.000271 -0.002791 -0.000691 - 4 H 0.730854 1.679287 -1.802028 0.000282 -0.000064 -0.001129 - 5 H -2.156247 1.304606 -0.092338 -0.001087 -0.000258 -0.000224 - 6 Cl 0.623144 -2.323515 0.483277 -0.000838 -0.002897 -0.001875 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65254241168316 - neb: sum0a,sum0b,sum0,sum0_old= 1.2313809398950659E-002 9.8081706282245572E-003 9.8081706282245572E-003 1.2313809398950659E-002 1 T 0.10000000000000002 - neb: imax,Gmax= 114 2.6778707861233434E-002 - - neb: Path Energy # 7 - neb: ---------------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.75951570111670 - neb: 3 -595.74075642396247 - neb: 4 -595.68834555616502 - neb: 5 -595.64442145869509 - neb: 6 -595.64181159592033 - neb: 7 -595.64811412983215 - neb: 8 -595.65201211819965 - neb: 9 -595.65254241168316 - neb: 10 -595.64653344787507 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264208007558 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.75951570111670 -C -0.124263 1.213328 0.023937 -F -0.229362 2.626377 0.188307 -H 0.434083 0.922835 0.888263 -H 0.406813 0.945730 -0.883000 -H -1.092700 0.733659 -0.003126 -Cl 0.314146 -1.806806 0.160437 - 6 - energy= -595.74075642396247 -C -0.109184 1.187015 0.038911 -F -0.073781 2.623422 0.461386 -H 0.434865 0.901604 0.891436 -H 0.397805 0.956256 -0.904400 -H -1.111043 0.742830 -0.015445 -Cl 0.328354 -1.675996 0.186501 - 6 - energy= -595.68834555616502 -C -0.098404 1.059284 0.027272 -F 0.069238 2.667587 0.714535 -H 0.435543 0.972971 0.910405 -H 0.409282 0.935898 -0.926316 -H -1.130544 0.721943 -0.018792 -Cl 0.317341 -1.596237 0.179096 - 6 - energy= -595.64442145869509 -C -0.085414 0.879936 0.006235 -F 0.188745 2.728431 0.933693 -H 0.416670 1.079063 0.902582 -H 0.413824 0.917580 -0.943378 -H -1.143831 0.704064 -0.025790 -Cl 0.306196 -1.518231 0.172320 - 6 - energy= -595.64181159592033 -C -0.068943 0.728623 -0.001465 -F 0.334964 2.736936 1.184113 -H 0.388041 1.178393 0.877320 -H 0.410272 0.902546 -0.948817 -H -1.143677 0.692381 -0.032158 -Cl 0.294740 -1.415023 0.166808 - 6 - energy= -595.64811412983215 -C -0.065643 0.676512 -0.001455 -F 0.528828 2.663142 1.480685 -H 0.374143 1.222453 0.861474 -H 0.399083 0.889907 -0.949979 -H -1.143018 0.687701 -0.035776 -Cl 0.287321 -1.335712 0.178645 - 6 - energy= -595.65201211819965 -C -0.064899 0.668828 -0.000596 -F 0.737535 2.542999 1.790785 -H 0.369620 1.228817 0.856260 -H 0.392974 0.888679 -0.950116 -H -1.140726 0.687252 -0.042102 -Cl 0.299044 -1.279434 0.206779 - 6 - energy= -595.65254241168316 -C -0.066537 0.677435 -0.001276 -F 0.949023 2.404593 2.113098 -H 0.364282 1.225836 0.849196 -H 0.386751 0.888640 -0.953592 -H -1.141036 0.690367 -0.048863 -Cl 0.329753 -1.229551 0.255739 - 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+01 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 7 -595.678851 -595.644421 -595.762642 -595.641812 0.02678 0.00738 0.00606 0.01405 353.3 - - - it,converged= 7 F - neb: iteration # 8 - neb: using fixed point - neb: ||,= 7.9648817668975150E-002 7.7602652943220496E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.23208716 2.29332657 0.05023140 2.000 - 2 -0.43235433 4.96316556 0.35835014 1.720 - 3 0.82279923 1.73177465 1.67960563 1.300 - 4 0.76881935 1.79580432 -1.66579850 1.300 - 5 -2.06419493 1.39419365 -0.00338446 1.300 - 6 0.59536687 -3.41349939 0.30508408 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 172 ) 172 - 2 ( 22, 358 ) 358 - 3 ( 10, 129 ) 129 - 4 ( 11, 149 ) 149 - 5 ( 14, 140 ) 140 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.093 angstrom**2 - molecular volume = 55.583 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 353.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 353.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.820D+04 #integrals = 1.681D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7596168721 9.20D-03 3.01D-03 346.7 - 2 -595.7596220648 2.86D-04 1.08D-04 346.8 - 3 -595.7596224987 4.22D-05 1.76D-05 346.9 - 4 -595.7596224827 4.25D-06 1.84D-06 347.0 - 5 -595.7596223476 5.24D-07 2.34D-07 347.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7596223476 - (electrostatic) solvation energy = 595.7596223476 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.759622347558 - One-electron energy = -1003.268656659092 - Two-electron energy = 319.059673712487 - Nuclear repulsion energy = 81.893217986358 - COSMO energy = 6.556142612688 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9722 - 2 -26.1079 - 3 -11.2217 - 4 -10.3612 - 5 -7.8240 - 6 -7.8240 - 7 -7.8240 - 8 -1.5356 - 9 -0.9477 - 10 -0.9253 - 11 -0.6621 - 12 -0.6545 - 13 -0.6204 - 14 -0.5063 - 15 -0.5040 - 16 -0.3625 - 17 -0.3624 - 18 -0.3590 - 19 0.3025 - 20 0.3488 - 21 0.3644 - 22 0.3825 - 23 0.7441 - 24 0.8671 - 25 0.8729 - 26 0.8829 - 27 0.9561 - 28 0.9592 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.476590D-01 - MO Center= 1.9D-01, -9.0D-01, 1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.466952 6 Cl s 30 0.463376 6 Cl s - 26 -0.387615 6 Cl s 6 0.301764 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.252695D-01 - MO Center= 8.3D-03, 3.7D-01, 7.8D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.485757 1 C s 34 -0.319106 6 Cl s - 30 -0.303631 6 Cl s 26 0.257045 6 Cl s - 15 -0.239131 2 F s 2 0.178560 1 C s - 1 -0.168390 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.620524D-01 - MO Center= -1.7D-01, 1.9D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.326743 2 F pz 14 0.303829 2 F pz - 16 0.237478 2 F px 5 0.220379 1 C pz - 12 0.220438 2 F px 9 0.207464 1 C pz - - Vector 12 Occ=2.000000D+00 E=-6.544659D-01 - MO Center= -2.0D-01, 2.0D+00, 5.2D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.349283 2 F px 12 0.324144 2 F px - 18 -0.239169 2 F pz 14 -0.221748 2 F pz - 7 0.213527 1 C px 3 0.209822 1 C px - - Vector 13 Occ=2.000000D+00 E=-6.204255D-01 - MO Center= -1.8D-01, 2.1D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.474729 2 F py 13 0.400652 2 F py - 4 -0.268863 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.062918D-01 - MO Center= -1.7D-01, 1.7D+00, 2.6D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.344630 2 F px 12 0.289462 2 F px - 18 0.280056 2 F pz 3 -0.234574 1 C px - 14 0.235729 2 F pz 19 -0.217987 3 H s - 20 -0.212333 3 H s 5 -0.192658 1 C pz - 24 0.179356 5 H s 23 0.166518 5 H s - - Vector 15 Occ=2.000000D+00 E=-5.040355D-01 - MO Center= -1.3D-01, 1.7D+00, -8.0D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.330179 2 F pz 14 0.276985 2 F pz - 16 -0.270013 2 F px 22 0.244190 4 H s - 5 -0.233869 1 C pz 12 -0.226259 2 F px - 21 0.224670 4 H s 3 0.194023 1 C px - 24 -0.164435 5 H s 23 -0.152560 5 H s - - Vector 16 Occ=2.000000D+00 E=-3.625251D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.568080 6 Cl pz 33 0.537668 6 Cl pz - 29 -0.257370 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.623713D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.569739 6 Cl px 31 0.539593 6 Cl px - 27 -0.258254 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.590263D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574650 6 Cl py 32 0.551747 6 Cl py - 28 -0.263246 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.025434D-01 - MO Center= -5.5D-02, 9.8D-01, 6.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.863170 1 C s 20 -1.121669 3 H s - 22 -0.983274 4 H s 24 -0.971047 5 H s - 8 -0.895557 1 C py 15 0.272032 2 F s - 4 -0.211318 1 C py - - Vector 20 Occ=0.000000D+00 E= 3.488173D-01 - MO Center= -1.6D-01, 1.1D+00, -2.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.048024 1 C s 22 -1.051847 4 H s - 9 -0.845570 1 C pz 24 -0.846663 5 H s - 20 0.800610 3 H s 7 -0.445210 1 C px - 15 -0.429931 2 F s 8 0.415659 1 C py - 17 0.355823 2 F py 5 -0.185874 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.643598D-01 - MO Center= -4.1D-01, 8.5D-01, -3.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.546753 5 H s 22 -1.401962 4 H s - 7 1.208824 1 C px 9 -0.644064 1 C pz - 3 0.283083 1 C px 5 -0.152594 1 C pz - 16 -0.152050 2 F px - - Vector 22 Occ=0.000000D+00 E= 3.824525D-01 - MO Center= 2.4D-01, 1.1D+00, 6.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.579160 3 H s 9 -0.939168 1 C pz - 6 -0.890877 1 C s 8 -0.567408 1 C py - 7 -0.501219 1 C px 15 0.501591 2 F s - 24 -0.410463 5 H s 17 -0.395027 2 F py - 22 -0.361161 4 H s 5 -0.206252 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.440975D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743342 6 Cl s 34 -1.607798 6 Cl s - 26 -0.416177 6 Cl s 6 -0.402088 1 C s - 4 -0.263507 1 C py 32 -0.196773 6 Cl py - 20 0.189195 3 H s 36 0.177121 6 Cl py - 8 0.150663 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.670819D-01 - MO Center= 2.6D-01, -1.4D+00, 1.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.857425 6 Cl px 35 -0.791530 6 Cl px - 33 -0.773807 6 Cl pz 37 0.714111 6 Cl pz - 7 -0.395537 1 C px 9 0.355783 1 C pz - 21 0.250241 4 H s 27 -0.249286 6 Cl px - 29 0.224993 6 Cl pz 23 -0.183756 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.729407D-01 - MO Center= 2.8D-01, -1.5D+00, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.836462 6 Cl pz 31 0.793582 6 Cl px - 37 -0.775808 6 Cl pz 35 -0.734669 6 Cl px - 9 -0.359433 1 C pz 7 -0.315699 1 C px - 29 -0.242880 6 Cl pz 27 -0.230519 6 Cl px - 32 -0.207613 6 Cl py 23 -0.198330 5 H s - - Vector 26 Occ=0.000000D+00 E= 8.828570D-01 - MO Center= 1.9D-01, -9.9D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.011307 6 Cl py 36 -0.910238 6 Cl py - 4 -0.494100 1 C py 8 0.371344 1 C py - 6 -0.335775 1 C s 33 0.297680 6 Cl pz - 28 -0.295413 6 Cl py 37 -0.281208 6 Cl pz - 20 0.236431 3 H s 19 0.192772 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.560623D-01 - MO Center= -1.4D-01, 1.0D+00, -8.4D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.192021 1 C pz 7 0.798317 1 C px - 5 -0.630885 1 C pz 19 -0.520260 3 H s - 3 -0.423926 1 C px 33 0.311767 6 Cl pz - 37 -0.312933 6 Cl pz 23 0.302495 5 H s - 21 0.242652 4 H s 31 0.193812 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.592412D-01 - MO Center= -4.1D-02, 9.0D-01, 1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.108327 1 C px 9 -0.739403 1 C pz - 3 -0.610290 1 C px 21 -0.473766 4 H s - 23 0.440639 5 H s 5 0.410840 1 C pz - 35 -0.361941 6 Cl px 31 0.360109 6 Cl px - 33 -0.250695 6 Cl pz 37 0.251639 6 Cl pz - - - center of mass - -------------- - x = 0.13543754 y = 0.10735154 z = 0.26220625 - - moments of inertia (a.u.) - ------------------ - 952.614055522702 119.297300261851 -0.927311523888 - 119.297300261851 27.520821548343 3.274843110127 - -0.927311523888 3.274843110127 966.892424209830 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.03 - 3 H 1 0.78 0.50 0.29 - 4 H 1 0.79 0.49 0.31 - 5 H 1 0.79 0.49 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.501258 0.000000 4.364948 - 1 0 1 0 2.237427 0.000000 5.320732 - 1 0 0 1 -0.424352 0.000000 8.723392 - - 2 2 0 0 -20.555986 0.000000 13.560391 - 2 1 1 0 2.774588 0.000000 -57.127296 - 2 1 0 1 -0.074296 0.000000 1.731738 - 2 0 2 0 -40.225456 0.000000 459.504552 - 2 0 1 1 0.401954 0.000000 -1.093200 - 2 0 0 2 -20.249241 0.000000 8.349141 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.232087 2.293327 0.050231 -0.005087 -0.003310 -0.005104 - 2 F -0.432354 4.963166 0.358350 0.007463 -0.000868 0.012196 - 3 H 0.822799 1.731775 1.679606 -0.000435 0.012843 0.000386 - 4 H 0.768819 1.795804 -1.665798 -0.000765 -0.008718 -0.004279 - 5 H -2.064195 1.394194 -0.003384 -0.000478 -0.006988 -0.003613 - 6 Cl 0.595367 -3.413499 0.305084 -0.000698 0.007041 0.000414 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.37 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.75962234755843 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.20123753 2.24504678 0.08464571 2.000 - 2 -0.13350795 4.95139597 0.88029381 1.720 - 3 0.82895569 1.68642352 1.68845436 1.300 - 4 0.75236425 1.81963934 -1.70091743 1.300 - 5 -2.09629868 1.41635587 -0.02275976 1.300 - 6 0.61969876 -3.16653954 0.35026282 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 17, 164 ) 164 - 2 ( 24, 365 ) 365 - 3 ( 10, 120 ) 120 - 4 ( 9, 148 ) 148 - 5 ( 14, 145 ) 145 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 89.128 angstrom**2 - molecular volume = 54.931 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 354.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 354.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.897D+04 #integrals = 1.735D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7419315958 1.59D-02 4.17D-03 347.6 - 2 -595.7419510028 1.58D-04 6.19D-05 347.7 - 3 -595.7419511365 1.41D-05 6.12D-06 347.8 - 4 -595.7419512876 1.97D-06 7.22D-07 347.8 - 5 -595.7419513013 1.10D-06 4.96D-07 347.9 - 6 -595.7419512102 5.25D-07 1.68D-07 348.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7419512102 - (electrostatic) solvation energy = 595.7419512102 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.741951210166 - One-electron energy = -1005.365439645621 - Two-electron energy = 320.216571356527 - Nuclear repulsion energy = 82.806190635452 - COSMO energy = 6.600726443476 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9719 - 2 -26.0921 - 3 -11.2243 - 4 -10.3609 - 5 -7.8237 - 6 -7.8237 - 7 -7.8236 - 8 -1.5062 - 9 -0.9509 - 10 -0.9200 - 11 -0.6545 - 12 -0.6320 - 13 -0.5915 - 14 -0.5051 - 15 -0.5035 - 16 -0.3627 - 17 -0.3625 - 18 -0.3572 - 19 0.2941 - 20 0.3160 - 21 0.3593 - 22 0.3900 - 23 0.7448 - 24 0.8647 - 25 0.8755 - 26 0.9002 - 27 0.9585 - 28 0.9687 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.509124D-01 - MO Center= 2.1D-01, -8.3D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.463634 6 Cl s 34 0.465579 6 Cl s - 26 -0.387654 6 Cl s 6 0.301801 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.200487D-01 - MO Center= 3.6D-02, 3.7D-01, 1.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.495614 1 C s 34 -0.322500 6 Cl s - 30 -0.302013 6 Cl s 26 0.256749 6 Cl s - 15 -0.222667 2 F s 2 0.180270 1 C s - 1 -0.170516 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.544666D-01 - MO Center= -8.1D-02, 1.8D+00, 2.4D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.252532 1 C pz 18 0.250955 2 F pz - 14 0.233791 2 F pz 17 -0.220300 2 F py - 9 0.212229 1 C pz 13 -0.196579 2 F py - 16 0.180965 2 F px 12 0.167268 2 F px - 19 0.155846 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.320020D-01 - MO Center= -1.2D-01, 1.9D+00, 2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.357584 2 F px 12 0.328887 2 F px - 7 0.233459 1 C px 3 0.224225 1 C px - 18 -0.207951 2 F pz 14 -0.191344 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.915074D-01 - MO Center= -6.0D-02, 2.2D+00, 3.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.385607 2 F py 13 0.321784 2 F py - 18 0.306727 2 F pz 14 0.264609 2 F pz - 4 -0.243736 1 C py 8 -0.163056 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.050853D-01 - MO Center= -1.8D-01, 1.7D+00, 8.2D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.394846 2 F px 12 0.332839 2 F px - 3 -0.264295 1 C px 24 0.223078 5 H s - 22 -0.208017 4 H s 23 0.199380 5 H s - 18 -0.194694 2 F pz 21 -0.185625 4 H s - 14 -0.163896 2 F pz - - Vector 15 Occ=2.000000D+00 E=-5.035131D-01 - MO Center= 2.4D-02, 1.8D+00, 3.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.349906 2 F pz 14 0.297347 2 F pz - 5 -0.247975 1 C pz 17 -0.244208 2 F py - 19 -0.221680 3 H s 16 0.203683 2 F px - 13 -0.201708 2 F py 20 -0.181152 3 H s - 12 0.172544 2 F px - - Vector 16 Occ=2.000000D+00 E=-3.627033D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.547394 6 Cl pz 33 0.517805 6 Cl pz - 29 -0.247899 6 Cl pz 35 0.183372 6 Cl px - 31 0.173570 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.624988D-01 - MO Center= 3.2D-01, -1.7D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.552249 6 Cl px 31 0.522437 6 Cl px - 27 -0.250092 6 Cl px 37 -0.179650 6 Cl pz - 33 -0.169855 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.571571D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572452 6 Cl py 32 0.547428 6 Cl py - 28 -0.261198 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.941130D-01 - MO Center= 1.4D-02, 1.2D+00, 2.7D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -1.164319 3 H s 6 1.097798 1 C s - 8 -0.966679 1 C py 24 -0.474314 5 H s - 22 -0.443480 4 H s 15 0.413116 2 F s - 17 -0.311172 2 F py 4 -0.309589 1 C py - 7 0.252734 1 C px 9 0.221914 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.159763D-01 - MO Center= -3.3D-01, 9.3D-01, -4.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.846720 1 C s 22 -1.216118 4 H s - 24 -1.195998 5 H s 9 -0.535161 1 C pz - 7 -0.306523 1 C px 17 0.241707 2 F py - 15 -0.231057 2 F s 30 0.176593 6 Cl s - 1 -0.161779 1 C s 18 0.151977 2 F pz - - Vector 21 Occ=0.000000D+00 E= 3.593323D-01 - MO Center= -3.4D-01, 8.8D-01, -3.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.448529 5 H s 22 1.426888 4 H s - 7 -1.163870 1 C px 9 0.649961 1 C pz - 3 -0.281488 1 C px 5 0.158682 1 C pz - 8 -0.155502 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.900459D-01 - MO Center= 3.0D-01, 9.8D-01, 6.7D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.836590 3 H s 9 -1.183202 1 C pz - 6 -0.781001 1 C s 7 -0.615368 1 C px - 22 -0.569632 4 H s 24 -0.514206 5 H s - 15 0.390885 2 F s 8 -0.376014 1 C py - 17 -0.330179 2 F py 5 -0.243899 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.447653D-01 - MO Center= 3.1D-01, -1.6D+00, 1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.736399 6 Cl s 34 -1.596826 6 Cl s - 26 -0.415559 6 Cl s 6 -0.356027 1 C s - 4 -0.255750 1 C py 32 -0.234036 6 Cl py - 36 0.217498 6 Cl py 20 0.205555 3 H s - 8 0.170545 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.646821D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.930992 6 Cl px 35 -0.855059 6 Cl px - 33 -0.665294 6 Cl pz 37 0.611069 6 Cl pz - 7 -0.426787 1 C px 9 0.319055 1 C pz - 27 -0.271011 6 Cl px 21 0.247375 4 H s - 23 -0.213951 5 H s 29 0.193668 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.754861D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.947313 6 Cl pz 37 -0.880403 6 Cl pz - 31 0.694149 6 Cl px 35 -0.643580 6 Cl px - 9 -0.480047 1 C pz 7 -0.320056 1 C px - 29 -0.274946 6 Cl pz 20 0.253641 3 H s - 27 -0.201555 6 Cl px 19 0.188032 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.002232D-01 - MO Center= 2.1D-01, -9.4D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.060313 6 Cl py 36 -0.955185 6 Cl py - 4 -0.474401 1 C py 8 0.360422 1 C py - 28 -0.309151 6 Cl py 6 -0.285612 1 C s - 20 0.238900 3 H s 33 0.188153 6 Cl pz - 37 -0.183653 6 Cl pz 19 0.171295 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.585181D-01 - MO Center= -1.4D-01, 9.7D-01, -7.2D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.273394 1 C pz 7 0.788534 1 C px - 5 -0.646183 1 C pz 19 -0.496123 3 H s - 3 -0.417111 1 C px 37 -0.337026 6 Cl pz - 33 0.330290 6 Cl pz 23 0.287318 5 H s - 21 0.260524 4 H s 20 -0.207980 3 H s - - Vector 28 Occ=0.000000D+00 E= 9.687332D-01 - MO Center= -9.6D-03, 8.3D-01, 1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.083974 1 C px 9 -0.684098 1 C pz - 3 -0.620832 1 C px 21 -0.464809 4 H s - 23 0.447515 5 H s 35 -0.409108 6 Cl px - 31 0.397987 6 Cl px 5 0.388550 1 C pz - 37 0.260911 6 Cl pz 33 -0.254481 6 Cl pz - - - center of mass - -------------- - x = 0.23481210 y = 0.22089713 z = 0.43415563 - - moments of inertia (a.u.) - ------------------ - 893.627627405175 90.381941234906 1.711259613452 - 90.381941234906 28.025132488817 -39.405221677098 - 1.711259613452 -39.405221677098 897.885532206007 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.52 1.04 1.29 - 2 F 9 9.46 1.98 0.44 2.45 1.55 3.04 - 3 H 1 0.76 0.50 0.26 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.627285 0.000000 7.610903 - 1 0 1 0 1.911415 0.000000 9.124091 - 1 0 0 1 -0.680564 0.000000 14.349764 - - 2 2 0 0 -20.499170 0.000000 12.579538 - 2 1 1 0 2.218508 0.000000 -42.221396 - 2 1 0 1 -0.081888 0.000000 2.697693 - 2 0 2 0 -39.270174 0.000000 429.508020 - 2 0 1 1 -0.562960 0.000000 21.233450 - 2 0 0 2 -20.433236 0.000000 14.847389 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.201238 2.245047 0.084646 -0.002977 -0.026065 -0.013306 - 2 F -0.133508 4.951396 0.880294 0.018170 0.014339 0.034945 - 3 H 0.828956 1.686424 1.688454 -0.005969 0.033739 -0.002244 - 4 H 0.752364 1.819639 -1.700917 0.000790 -0.017334 -0.012526 - 5 H -2.096299 1.416356 -0.022760 -0.008932 -0.018199 -0.008006 - 6 Cl 0.619699 -3.166540 0.350263 -0.001082 0.013520 0.001136 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.74195121016612 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.18029736 2.00258271 0.06140738 2.000 - 2 0.14130007 5.03174935 1.36532064 1.720 - 3 0.82837128 1.82827716 1.72695218 1.300 - 4 0.77458379 1.77835880 -1.74310269 1.300 - 5 -2.13264207 1.37473366 -0.02942974 1.300 - 6 0.59767466 -3.01026234 0.33492867 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 167 ) 167 - 2 ( 24, 384 ) 384 - 3 ( 8, 105 ) 105 - 4 ( 11, 153 ) 153 - 5 ( 14, 143 ) 143 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 104 - molecular surface = 89.079 angstrom**2 - molecular volume = 54.872 angstrom**3 - G(cav/disp) = 1.305 kcal/mol ...... end of -cosmo- initialization ...... @@ -162354,286 +107702,278 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.943D+04 #integrals = 1.756D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6888715278 1.03D-02 4.92D-03 348.6 - 2 -595.6888840870 1.56D-04 6.94D-05 348.7 - 3 -595.6888843116 2.01D-05 7.83D-06 348.8 - 4 -595.6888842180 3.51D-06 1.42D-06 348.8 - 5 -595.6888843192 6.09D-07 3.01D-07 348.9 + 1 -595.2677890747 4.70D-02 1.93D-02 355.2 + 2 -595.2680978513 1.56D-03 1.18D-03 355.4 + 3 -595.2680990739 5.77D-04 4.56D-04 355.7 + 4 -595.2680992398 2.57D-04 2.01D-04 355.9 + 5 -595.2680992730 1.16D-04 9.00D-05 356.2 + 6 -595.2680992813 5.27D-05 4.06D-05 356.4 + 7 -595.2680992817 2.39D-05 1.84D-05 356.6 + 8 -595.2680992639 1.08D-05 8.35D-06 356.8 + 9 -595.2680992613 4.92D-06 3.79D-06 357.0 + 10 -595.2680992602 2.22D-06 1.74D-06 357.1 + 11 -595.2680992584 1.02D-06 8.25D-07 357.3 + 12 -595.2680992634 4.68D-07 3.70D-07 357.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6888843192 - (electrostatic) solvation energy = 595.6888843192 (******** kcal/mol) + sol phase energy = -595.2680992634 + (electrostatic) solvation energy = 595.2680992634 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.688884319203 - One-electron energy = -1003.364987816023 - Two-electron energy = 319.473483625203 - Nuclear repulsion energy = 81.609200933109 - COSMO energy = 6.593418938508 + Total SCF energy = -595.268099263425 + One-electron energy = -928.925117231837 + Two-electron energy = 283.407095465457 + Nuclear repulsion energy = 44.231134265237 + COSMO energy = 6.018788237717 - Time for solution = 0.4s + Time for solution = 2.2s Final eigenvalues ----------------- 1 - 1 -103.9773 - 2 -26.0247 - 3 -11.2403 - 4 -10.3665 - 5 -7.8294 - 6 -7.8291 - 7 -7.8291 - 8 -1.4179 - 9 -0.9629 - 10 -0.9205 - 11 -0.6403 - 12 -0.6013 - 13 -0.5073 - 14 -0.4985 - 15 -0.4740 - 16 -0.3672 - 17 -0.3668 - 18 -0.3561 - 19 0.2047 - 20 0.3013 - 21 0.3520 - 22 0.3726 - 23 0.7427 - 24 0.8557 - 25 0.8633 - 26 0.9215 - 27 0.9572 - 28 0.9610 + 1 -103.9799 + 2 -25.7451 + 3 -11.3865 + 4 -10.3693 + 5 -7.8322 + 6 -7.8322 + 7 -7.8322 + 8 -1.1931 + 9 -0.9474 + 10 -0.9126 + 11 -0.5460 + 12 -0.4652 + 13 -0.3695 + 14 -0.3694 + 15 -0.3687 + 16 -0.3020 + 17 -0.3020 + 18 -0.3020 + 19 -0.0530 + 20 0.0365 + 21 0.1130 + 22 0.3035 + 23 0.7243 + 24 0.8331 + 25 0.8596 + 26 0.8652 + 27 0.8873 + 28 0.9737 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.417866D+00 - MO Center= 7.1D-02, 2.6D+00, 7.0D-01, r^2= 4.2D-01 + Vector 8 Occ=2.000000D+00 E=-1.193148D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.796779 2 F s 10 -0.249650 2 F s - 11 0.237319 2 F s + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s - Vector 9 Occ=2.000000D+00 E=-9.628808D-01 - MO Center= 1.7D-01, -6.3D-01, 1.3D-01, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-9.473790D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.442114 6 Cl s 34 0.434143 6 Cl s - 26 -0.367505 6 Cl s 6 0.343400 1 C s + 34 0.564214 6 Cl s 30 0.554866 6 Cl s + 26 -0.465137 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.205403D-01 - MO Center= 6.5D-02, 9.6D-02, 1.0D-01, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.125891D-01 + MO Center= -9.8D-02, 4.8D-01, -9.6D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.486813 1 C s 34 -0.363477 6 Cl s - 30 -0.334100 6 Cl s 26 0.285299 6 Cl s - 2 0.181557 1 C s 1 -0.167959 1 C s - 15 -0.157243 2 F s + 6 0.614578 1 C s 2 0.238312 1 C s + 21 0.220680 4 H s 1 -0.206750 1 C s - Vector 11 Occ=2.000000D+00 E=-6.402540D-01 - MO Center= -8.7D-03, 1.3D+00, 2.5D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-5.460395D-01 + MO Center= -5.8D-01, 4.3D-01, -7.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.315046 1 C pz 9 0.232769 1 C pz - 19 0.222138 3 H s 17 -0.207690 2 F py - 13 -0.184155 2 F py 3 0.182455 1 C px + 6 -0.355891 1 C s 3 0.329449 1 C px + 7 0.285451 1 C px 5 -0.232692 1 C pz + 21 0.218819 4 H s 24 -0.191748 5 H s + 9 -0.178257 1 C pz 22 0.177561 4 H s - Vector 12 Occ=2.000000D+00 E=-6.013109D-01 - MO Center= -1.6D-01, 1.2D+00, -4.5D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-4.652340D-01 + MO Center= -4.1D-01, 7.6D-01, -4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.313654 1 C px 7 0.265311 1 C px - 21 0.204882 4 H s 23 -0.203996 5 H s - 5 -0.185500 1 C pz 16 0.179639 2 F px - 12 0.164217 2 F px 9 -0.157233 1 C pz + 9 0.305011 1 C pz 20 0.267743 3 H s + 5 0.259350 1 C pz 8 0.228024 1 C py + 24 -0.214204 5 H s 7 0.188904 1 C px + 4 0.179826 1 C py 19 0.158074 3 H s - Vector 13 Occ=2.000000D+00 E=-5.072519D-01 - MO Center= 5.8D-02, 2.4D+00, 6.3D-01, r^2= 1.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.695310D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.488417 2 F pz 14 0.415852 2 F pz - 16 0.264102 2 F px 12 0.225269 2 F px - 8 -0.162742 1 C py + 37 0.429482 6 Cl pz 33 0.407855 6 Cl pz + 35 -0.392439 6 Cl px 31 -0.373170 6 Cl px + 29 -0.195091 6 Cl pz 27 0.178447 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.984692D-01 - MO Center= 2.2D-02, 2.4D+00, 5.7D-01, r^2= 1.1D+00 + Vector 14 Occ=2.000000D+00 E=-3.694117D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.500358 2 F px 12 0.425864 2 F px - 18 -0.284131 2 F pz 14 -0.241722 2 F pz + 36 0.349569 6 Cl py 35 0.336729 6 Cl px + 32 0.332439 6 Cl py 31 0.320158 6 Cl px + 37 0.320797 6 Cl pz 33 0.305010 6 Cl pz + 28 -0.158967 6 Cl py 27 -0.153102 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.739989D-01 - MO Center= 8.8D-02, 1.9D+00, 5.6D-01, r^2= 2.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.686794D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.477963 2 F py 13 0.397353 2 F py - 8 -0.171917 1 C py 5 0.154672 1 C pz - 4 -0.151621 1 C py 19 0.151098 3 H s + 36 0.464283 6 Cl py 32 0.439862 6 Cl py + 35 -0.266545 6 Cl px 31 -0.252876 6 Cl px + 37 -0.226355 6 Cl pz 33 -0.213939 6 Cl pz + 28 -0.210518 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.672358D-01 - MO Center= 3.1D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.020341D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.532049 6 Cl pz 33 0.506119 6 Cl pz - 29 -0.241998 6 Cl pz 35 0.226358 6 Cl px - 31 0.215207 6 Cl px + 18 0.415311 2 F pz 16 0.398165 2 F px + 14 0.320677 2 F pz 12 0.307439 2 F px + 17 -0.307317 2 F py 13 -0.237295 2 F py - Vector 17 Occ=2.000000D+00 E=-3.668295D-01 - MO Center= 3.1D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.020338D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.533940 6 Cl px 31 0.508316 6 Cl px - 27 -0.242977 6 Cl px 37 -0.222121 6 Cl pz - 33 -0.211425 6 Cl pz + 16 0.507638 2 F px 12 0.391968 2 F px + 18 -0.386635 2 F pz 14 -0.298537 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.560548D-01 - MO Center= 3.0D-01, -1.2D+00, 2.3D-01, r^2= 2.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.020197D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.563720 6 Cl py 32 0.529922 6 Cl py - 28 -0.253235 6 Cl py 17 -0.179746 2 F py + 17 0.559224 2 F py 13 0.431781 2 F py + 18 0.321699 2 F pz 14 0.248383 2 F pz - Vector 19 Occ=0.000000D+00 E= 2.046750D-01 - MO Center= -7.7D-02, 1.3D+00, 1.3D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E=-5.297505D-02 + MO Center= -3.5D-01, 9.0D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.722441 1 C py 4 0.413367 1 C py - 17 0.362857 2 F py 15 -0.315684 2 F s - 20 0.268583 3 H s 13 0.228054 2 F py - 18 0.203965 2 F pz 7 -0.157302 1 C px - 36 0.154276 6 Cl py + 20 0.525272 3 H s 6 -0.446763 1 C s + 24 0.357865 5 H s 9 -0.259513 1 C pz + 8 0.238658 1 C py 5 -0.202912 1 C pz + 19 0.202470 3 H s 4 0.152815 1 C py - Vector 20 Occ=0.000000D+00 E= 3.012997D-01 - MO Center= -2.3D-01, 8.2D-01, -2.6D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.650709D-02 + MO Center= -2.8D-01, 7.9D-01, -4.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.166246 1 C s 22 -1.213827 4 H s - 24 -1.218730 5 H s 20 -0.758042 3 H s - 8 -0.336615 1 C py 9 -0.256281 1 C pz - 1 -0.162175 1 C s + 8 0.595319 1 C py 20 -0.470030 3 H s + 4 0.356189 1 C py 7 -0.239961 1 C px + 6 0.223768 1 C s 24 -0.218381 5 H s - Vector 21 Occ=0.000000D+00 E= 3.520338D-01 - MO Center= -3.4D-01, 8.4D-01, -4.4D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.129961D-01 + MO Center= -1.0D+00, 3.9D-01, -9.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.473366 4 H s 24 -1.468432 5 H s - 7 -1.175319 1 C px 9 0.696623 1 C pz - 3 -0.269931 1 C px 5 0.160110 1 C pz - 8 -0.158307 1 C py + 24 0.835044 5 H s 7 0.478201 1 C px + 9 0.401290 1 C pz 20 -0.397416 3 H s + 3 0.268094 1 C px 8 0.266551 1 C py + 6 -0.255842 1 C s 5 0.214651 1 C pz + 23 0.188544 5 H s 4 0.158196 1 C py - Vector 22 Occ=0.000000D+00 E= 3.726208D-01 - MO Center= 3.3D-01, 9.4D-01, 7.3D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.035341D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.101309 3 H s 9 -1.337932 1 C pz - 7 -0.770911 1 C px 24 -0.707742 5 H s - 22 -0.698960 4 H s 6 -0.556763 1 C s - 5 -0.237116 1 C pz 8 -0.165588 1 C py + 22 1.997335 4 H s 6 -1.299924 1 C s + 9 0.781882 1 C pz 7 -0.754999 1 C px + 3 -0.203844 1 C px 5 0.191413 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.426852D-01 - MO Center= 3.3D-01, -1.7D+00, 1.7D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.242736D-01 + MO Center= 9.9D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.745156 6 Cl s 34 -1.597953 6 Cl s - 26 -0.418742 6 Cl s 6 -0.275646 1 C s - 32 -0.270005 6 Cl py 36 0.260114 6 Cl py - 4 -0.206225 1 C py + 30 1.818173 6 Cl s 34 -1.675217 6 Cl s + 26 -0.434543 6 Cl s 4 -0.166523 1 C py - Vector 24 Occ=0.000000D+00 E= 8.556735D-01 - MO Center= 2.4D-01, -1.0D+00, 1.8D-01, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.331384D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.886150 6 Cl px 35 -0.803745 6 Cl px - 33 -0.655136 6 Cl pz 37 0.594597 6 Cl pz - 7 -0.496793 1 C px 9 0.384510 1 C pz - 21 0.277245 4 H s 27 -0.258622 6 Cl px - 23 -0.240067 5 H s 3 0.221746 1 C px + 32 0.825492 6 Cl py 36 -0.749926 6 Cl py + 33 -0.515813 6 Cl pz 37 0.468539 6 Cl pz + 4 -0.436684 1 C py 31 -0.374645 6 Cl px + 35 0.340371 6 Cl px 8 0.332843 1 C py + 5 0.306236 1 C pz 30 -0.297742 6 Cl s - Vector 25 Occ=0.000000D+00 E= 8.633002D-01 - MO Center= 2.2D-01, -1.1D+00, 8.8D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.596191D-01 + MO Center= 7.4D-01, -2.0D+00, 8.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.912031 6 Cl pz 37 -0.835726 6 Cl pz - 31 0.657965 6 Cl px 9 -0.629137 1 C pz - 35 -0.603190 6 Cl px 7 -0.438370 1 C px - 20 0.311277 3 H s 29 -0.265539 6 Cl pz - 19 0.258944 3 H s 5 0.209442 1 C pz + 31 0.814525 6 Cl px 35 -0.754484 6 Cl px + 33 -0.735992 6 Cl pz 37 0.681918 6 Cl pz + 7 -0.468900 1 C px 9 0.449767 1 C pz + 3 0.287808 1 C px 21 0.286579 4 H s + 5 -0.263940 1 C pz 27 -0.236588 6 Cl px - Vector 26 Occ=0.000000D+00 E= 9.214553D-01 - MO Center= 2.4D-01, -1.1D+00, 1.6D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.651842D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.137612 6 Cl py 36 -1.063447 6 Cl py - 28 -0.328569 6 Cl py 4 -0.278447 1 C py - 6 -0.218114 1 C s 19 0.209298 3 H s - 30 0.201286 6 Cl s 21 0.190805 4 H s - 23 0.188983 5 H s 34 -0.179330 6 Cl s + 32 0.756923 6 Cl py 33 0.711672 6 Cl pz + 36 -0.703388 6 Cl py 31 0.685116 6 Cl px + 37 -0.661316 6 Cl pz 35 -0.636640 6 Cl px + 28 -0.219639 6 Cl py 29 -0.206511 6 Cl pz + 27 -0.198805 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.571645D-01 - MO Center= -6.2D-02, 6.3D-01, -1.3D-01, r^2= 3.1D+00 + Vector 27 Occ=0.000000D+00 E= 8.873352D-01 + MO Center= -6.8D-02, -2.6D-01, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.086018 1 C pz 7 1.001524 1 C px - 3 -0.533543 1 C px 5 -0.528936 1 C pz - 19 -0.407235 3 H s 37 -0.380486 6 Cl pz - 23 0.375405 5 H s 35 -0.366803 6 Cl px - 33 0.363908 6 Cl pz 31 0.354393 6 Cl px + 7 0.876264 1 C px 9 -0.860986 1 C pz + 21 -0.531238 4 H s 3 -0.524766 1 C px + 5 0.505172 1 C pz 31 0.477148 6 Cl px + 35 -0.448931 6 Cl px 6 0.356274 1 C s + 33 -0.347041 6 Cl pz 37 0.326066 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.609830D-01 - MO Center= -2.7D-02, 5.7D-01, 1.8D-01, r^2= 3.3D+00 + Vector 28 Occ=0.000000D+00 E= 9.737046D-01 + MO Center= 5.0D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.937268 1 C pz 7 0.875694 1 C px - 5 0.503118 1 C pz 3 -0.494887 1 C px - 21 -0.489089 4 H s 35 -0.438984 6 Cl px - 31 0.416471 6 Cl px 37 0.410167 6 Cl pz - 33 -0.391311 6 Cl pz 23 0.351837 5 H s + 4 0.774011 1 C py 8 -0.719008 1 C py + 32 0.523817 6 Cl py 36 -0.517673 6 Cl py + 3 -0.363690 1 C px 7 0.362567 1 C px + 33 -0.345849 6 Cl pz 5 -0.343691 1 C pz + 37 0.341679 6 Cl pz 9 0.319728 1 C pz center of mass -------------- - x = 0.30275186 y = 0.28092350 z = 0.55575485 + x = 1.41297161 y = 0.40491240 z = 2.32790058 moments of inertia (a.u.) ------------------ - 873.170634820678 59.647402255897 0.931510761343 - 59.647402255897 36.960122738440 -85.983368192725 - 0.931510761343 -85.983368192725 861.844902531996 + 3081.592939786904 30.597612999135 -146.004865285040 + 30.597612999135 430.313898566768 -420.507924630442 + -146.004865285040 -420.507924630442 2835.159286401663 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.32 1.99 0.41 1.45 1.10 1.38 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.10 - 3 H 1 0.71 0.50 0.22 - 4 H 1 0.75 0.47 0.28 - 5 H 1 0.75 0.47 0.28 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 + 1 C 6 6.19 1.99 0.43 1.09 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -162642,19 +107982,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.736795 0.000000 9.820699 - 1 0 1 0 1.219946 0.000000 11.108150 - 1 0 0 1 -1.015596 0.000000 18.304537 + 1 1 0 0 -4.511910 0.000000 45.703049 + 1 0 1 0 -3.181274 0.000000 13.756347 + 1 0 0 1 -8.724413 0.000000 74.351565 - 2 2 0 0 -20.164631 0.000000 12.281730 - 2 1 1 0 1.479870 0.000000 -26.392996 - 2 1 0 1 -0.205490 0.000000 5.216024 - 2 0 2 0 -41.197257 0.000000 414.372138 - 2 0 1 1 -2.366087 0.000000 45.444634 - 2 0 0 2 -20.718508 0.000000 24.728179 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -25.289280 0.000000 116.811443 + 2 1 1 0 -8.235869 0.000000 0.843961 + 2 1 0 1 -11.300705 0.000000 182.994325 + 2 0 2 0 -136.508313 0.000000 1323.731907 + 2 0 1 1 -35.852292 0.000000 224.788428 + 2 0 0 2 -46.532236 0.000000 348.933271 NWChem Gradients Module ----------------------- @@ -162671,1384 +108008,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.180297 2.002583 0.061407 -0.002669 -0.055098 -0.017862 - 2 F 0.141300 5.031749 1.365321 0.023728 0.028331 0.048076 - 3 H 0.828371 1.828277 1.726952 -0.011704 0.043695 -0.009713 - 4 H 0.774584 1.778359 -1.743103 -0.000206 -0.016462 -0.013350 - 5 H -2.132642 1.374734 -0.029430 -0.008100 -0.017029 -0.009146 - 6 Cl 0.597675 -3.010262 0.334929 -0.001048 0.016563 0.001996 + 1 C -0.627570 0.857742 -1.246922 0.096290 -0.050814 -0.017246 + 2 F 1.942117 9.885446 4.945243 0.000038 0.000107 0.000101 + 3 H 0.348977 3.725182 0.909942 0.024091 0.069449 0.036176 + 4 H 0.764565 0.976985 -2.724277 -0.045344 0.000442 0.036766 + 5 H -3.318829 -0.062899 -2.794886 -0.075832 -0.017680 -0.056947 + 6 Cl 2.011453 -4.999905 2.466772 0.000758 -0.001505 0.001151 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.68888431920311 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15704795 1.64964172 0.01645389 2.000 - 2 0.36715059 5.15182351 1.78088047 1.720 - 3 0.78856442 2.03978715 1.70805704 1.300 - 4 0.78199981 1.73850176 -1.77861661 1.300 - 5 -2.15917534 1.33618348 -0.04616050 1.300 - 6 0.57615145 -2.85824717 0.32206342 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 155 ) 155 - 2 ( 24, 415 ) 415 - 3 ( 8, 88 ) 88 - 4 ( 12, 161 ) 161 - 5 ( 16, 147 ) 147 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 107 - molecular surface = 89.193 angstrom**2 - molecular volume = 54.809 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 356.2s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 356.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.906D+04 #integrals = 1.771D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6439685449 1.98D-02 6.75D-03 349.5 - 2 -595.6440246258 1.37D-03 1.08D-03 349.6 - 3 -595.6440253167 2.36D-04 1.88D-04 349.7 - 4 -595.6440255669 4.08D-05 3.17D-05 349.8 - 5 -595.6440254211 2.25D-06 1.40D-06 349.9 - 6 -595.6440255879 1.16D-06 5.54D-07 349.9 - 7 -595.6440254689 1.51D-06 9.90D-07 350.0 - 8 -595.6440255972 8.44D-07 3.85D-07 350.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6440255972 - (electrostatic) solvation energy = 595.6440255972 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.644025597217 - One-electron energy = -1002.541448614488 - Two-electron energy = 319.267254280957 - Nuclear repulsion energy = 81.127147817990 - COSMO energy = 6.503020918323 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0056 - 2 -25.9059 - 3 -11.2517 - 4 -10.3949 - 5 -7.8581 - 6 -7.8570 - 7 -7.8570 - 8 -1.3176 - 9 -0.9941 - 10 -0.9244 - 11 -0.6348 - 12 -0.6138 - 13 -0.4319 - 14 -0.4201 - 15 -0.4137 - 16 -0.3869 - 17 -0.3867 - 18 -0.3493 - 19 0.1400 - 20 0.2965 - 21 0.3473 - 22 0.3902 - 23 0.7403 - 24 0.8334 - 25 0.8347 - 26 0.9238 - 27 0.9536 - 28 0.9624 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.317637D+00 - MO Center= 1.9D-01, 2.7D+00, 9.3D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.813535 2 F s 10 -0.251357 2 F s - 11 0.233051 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.941037D-01 - MO Center= 1.7D-01, -7.3D-01, 1.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.464570 6 Cl s 34 0.433303 6 Cl s - 26 -0.380773 6 Cl s 6 0.330836 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.243500D-01 - MO Center= 3.1D-02, 1.4D-01, 5.0D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.512996 1 C s 34 -0.353283 6 Cl s - 30 -0.314753 6 Cl s 26 0.269544 6 Cl s - 2 0.196893 1 C s 1 -0.177411 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.347990D-01 - MO Center= 2.5D-02, 1.1D+00, 2.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345404 1 C pz 9 0.262097 1 C pz - 19 0.247595 3 H s 3 0.198446 1 C px - 7 0.151746 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.137640D-01 - MO Center= -2.0D-01, 8.4D-01, -1.9D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.346719 1 C px 7 0.257764 1 C px - 21 0.230436 4 H s 23 -0.229252 5 H s - 5 -0.205839 1 C pz 22 0.166281 4 H s - 24 -0.165869 5 H s 9 -0.153389 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.318763D-01 - MO Center= 2.0D-01, 5.4D-01, 4.5D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.363484 6 Cl py 36 0.330912 6 Cl py - 18 0.258085 2 F pz 17 0.247234 2 F py - 8 -0.227506 1 C py 14 0.213711 2 F pz - 13 0.204805 2 F py 28 -0.172774 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.200951D-01 - MO Center= 1.9D-01, 2.7D+00, 9.2D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536454 2 F px 12 0.439545 2 F px - 18 -0.320294 2 F pz 14 -0.262397 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.137351D-01 - MO Center= 1.9D-01, 2.4D+00, 8.6D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.404510 2 F pz 14 0.332544 2 F pz - 17 -0.324785 2 F py 16 0.290595 2 F px - 13 -0.268531 2 F py 12 0.239157 2 F px - 20 0.186383 3 H s 6 -0.180002 1 C s - - Vector 16 Occ=2.000000D+00 E=-3.869084D-01 - MO Center= 3.0D-01, -1.4D+00, 1.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.538363 6 Cl pz 33 0.531201 6 Cl pz - 29 -0.251922 6 Cl pz 35 0.165265 6 Cl px - 31 0.162258 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.866964D-01 - MO Center= 3.0D-01, -1.5D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.541710 6 Cl px 31 0.535249 6 Cl px - 27 -0.253755 6 Cl px 37 -0.165834 6 Cl pz - 33 -0.164129 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.492896D-01 - MO Center= 2.5D-01, 7.0D-01, 5.7D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.425536 6 Cl py 17 0.418216 2 F py - 32 -0.378297 6 Cl py 13 0.333610 2 F py - 18 0.185040 2 F pz 28 0.181176 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.400143D-01 - MO Center= -3.3D-02, 8.2D-01, 9.0D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.729980 1 C py 4 0.441853 1 C py - 36 0.319532 6 Cl py 17 0.218714 2 F py - 32 0.198043 6 Cl py 18 0.160536 2 F pz - 15 -0.150635 2 F s - - Vector 20 Occ=0.000000D+00 E= 2.965223D-01 - MO Center= -3.0D-01, 8.2D-01, -3.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.132465 1 C s 24 -1.280085 5 H s - 22 -1.270838 4 H s 20 -0.543933 3 H s - 9 -0.377979 1 C pz 7 -0.221817 1 C px - 1 -0.159035 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.472544D-01 - MO Center= -3.5D-01, 8.1D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.533241 4 H s 24 -1.516540 5 H s - 7 -1.219718 1 C px 9 0.733081 1 C pz - 3 -0.260985 1 C px 8 -0.165250 1 C py - 5 0.156574 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.902439D-01 - MO Center= 3.8D-01, 1.0D+00, 8.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.207996 3 H s 9 -1.306602 1 C pz - 7 -0.749800 1 C px 6 -0.693563 1 C s - 24 -0.625040 5 H s 22 -0.599973 4 H s - 8 -0.246216 1 C py 5 -0.215469 1 C pz - 15 -0.168229 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.402744D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.736295 6 Cl s 34 -1.612973 6 Cl s - 26 -0.410811 6 Cl s 32 -0.365833 6 Cl py - 36 0.320598 6 Cl py 6 -0.202114 1 C s - 4 -0.152242 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.334031D-01 - MO Center= 1.6D-01, -9.7D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.081571 6 Cl pz 37 -0.964158 6 Cl pz - 9 -0.703561 1 C pz 29 -0.316202 6 Cl pz - 5 0.313681 1 C pz 21 -0.272188 4 H s - 19 0.243453 3 H s 22 -0.168232 4 H s - 20 0.162690 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.346996D-01 - MO Center= 2.7D-01, -9.4D-01, 1.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.066331 6 Cl px 35 -0.951987 6 Cl px - 7 -0.662652 1 C px 27 -0.311631 6 Cl px - 3 0.308446 1 C px 23 -0.300444 5 H s - 32 0.189874 6 Cl py 24 -0.175974 5 H s - 36 -0.171933 6 Cl py 19 0.162733 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.237954D-01 - MO Center= 1.6D-01, -8.6D-01, 6.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.214689 6 Cl py 32 1.110494 6 Cl py - 34 -0.590873 6 Cl s 30 0.517432 6 Cl s - 8 -0.429891 1 C py 21 0.315176 4 H s - 28 -0.312586 6 Cl py 23 0.304758 5 H s - 9 0.287572 1 C pz 7 0.203355 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.536130D-01 - MO Center= 1.1D-01, 3.3D-01, 1.6D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.236288 1 C px 3 -0.642192 1 C px - 35 -0.628611 6 Cl px 31 0.559442 6 Cl px - 9 -0.536114 1 C pz 23 0.443402 5 H s - 21 -0.388412 4 H s 37 0.284168 6 Cl pz - 5 0.281034 1 C pz 33 -0.253520 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.623993D-01 - MO Center= -8.3D-02, 2.0D-01, -5.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.316456 1 C pz 5 -0.662413 1 C pz - 37 -0.620781 6 Cl pz 7 0.588700 1 C px - 33 0.550410 6 Cl pz 19 -0.436134 3 H s - 3 -0.320223 1 C px 35 -0.294092 6 Cl px - 31 0.266952 6 Cl px 20 -0.254801 3 H s - - - center of mass - -------------- - x = 0.35721954 y = 0.33159502 z = 0.65481092 - - moments of inertia (a.u.) - ------------------ - 864.464761262696 32.848109744590 -2.798278325502 - 32.848109744590 52.036271859432 -127.794530256294 - -2.798278325502 -127.794530256294 835.634053618887 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.38 1.99 0.43 1.41 1.14 1.41 - 2 F 9 9.70 1.98 0.43 2.45 1.57 3.26 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.82 2.00 1.96 5.91 1.06 2.94 0.97 2.99 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.857306 0.000000 11.568031 - 1 0 1 0 -0.295151 0.000000 12.788532 - 1 0 0 1 -1.561664 0.000000 21.485006 - - 2 2 0 0 -19.820222 0.000000 12.899734 - 2 1 1 0 0.113169 0.000000 -12.443340 - 2 1 0 1 -0.597332 0.000000 9.079335 - 2 0 2 0 -44.881782 0.000000 403.050789 - 2 0 1 1 -5.657699 0.000000 67.417034 - 2 0 0 2 -21.727847 0.000000 36.391831 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.157048 1.649642 0.016454 -0.002505 -0.008946 -0.006772 - 2 F 0.367151 5.151824 1.780880 0.010515 0.006071 0.019732 - 3 H 0.788564 2.039787 1.708057 -0.005854 0.014832 -0.006748 - 4 H 0.782000 1.738502 -1.778617 -0.000745 -0.007594 -0.005413 - 5 H -2.159175 1.336183 -0.046161 -0.002440 -0.008284 -0.004074 - 6 Cl 0.576151 -2.858247 0.322063 0.001029 0.003919 0.003276 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.38 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.64402559721691 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12628542 1.35594730 -0.00020794 2.000 - 2 0.64156372 5.17140427 2.25161079 1.720 - 3 0.72875148 2.23482921 1.65272630 1.300 - 4 0.77356509 1.70396420 -1.79051070 1.300 - 5 -2.15820564 1.30867146 -0.06101543 1.300 - 6 0.55425667 -2.65804375 0.31282037 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 158 ) 158 - 2 ( 26, 442 ) 442 - 3 ( 5, 53 ) 53 - 4 ( 11, 168 ) 168 - 5 ( 16, 161 ) 161 - 6 ( 28, 469 ) 469 - number of -cosmo- surface points = 106 - molecular surface = 89.460 angstrom**2 - molecular volume = 54.931 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 357.3s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 357.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.913D+04 #integrals = 1.786D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6423557708 3.20D-02 9.09D-03 350.6 - 2 -595.6424886579 2.70D-03 1.80D-03 350.7 - 3 -595.6424929164 5.65D-04 4.20D-04 350.8 - 4 -595.6424927068 1.20D-04 9.04D-05 350.9 - 5 -595.6424928857 2.19D-05 1.51D-05 351.0 - 6 -595.6424928805 1.57D-06 1.21D-06 351.0 - 7 -595.6424930069 1.17D-06 5.51D-07 351.1 - 8 -595.6424930037 1.25D-06 6.22D-07 351.2 - 9 -595.6424929933 6.01D-07 3.15D-07 351.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6424929933 - (electrostatic) solvation energy = 595.6424929933 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.642492993321 - One-electron energy = -1004.947004376079 - Two-electron energy = 320.440058744139 - Nuclear repulsion energy = 82.410928803548 - COSMO energy = 6.453523835072 - - Time for solution = 0.8s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0472 - 2 -25.8429 - 3 -11.2271 - 4 -10.4376 - 5 -7.9011 - 6 -7.8989 - 7 -7.8989 - 8 -1.2693 - 9 -1.0367 - 10 -0.9111 - 11 -0.6014 - 12 -0.6004 - 13 -0.4514 - 14 -0.4169 - 15 -0.4148 - 16 -0.3736 - 17 -0.3691 - 18 -0.3352 - 19 0.1458 - 20 0.3043 - 21 0.3484 - 22 0.4400 - 23 0.7350 - 24 0.8148 - 25 0.8185 - 26 0.8949 - 27 0.9612 - 28 0.9779 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.269250D+00 - MO Center= 3.4D-01, 2.7D+00, 1.2D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819173 2 F s 10 -0.251803 2 F s - 11 0.230075 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.036705D+00 - MO Center= 2.0D-01, -9.0D-01, 1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.507624 6 Cl s 34 0.444980 6 Cl s - 26 -0.409787 6 Cl s 6 0.286750 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.111248D-01 - MO Center= -2.0D-02, 3.2D-01, -2.2D-03, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.572370 1 C s 34 -0.312837 6 Cl s - 30 -0.266420 6 Cl s 26 0.226476 6 Cl s - 2 0.197211 1 C s 1 -0.188442 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.013942D-01 - MO Center= 8.7D-02, 9.6D-01, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.349788 1 C pz 9 0.292257 1 C pz - 19 0.235366 3 H s 3 0.150181 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.004129D-01 - MO Center= -2.1D-01, 6.9D-01, -1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.353760 1 C px 7 0.272968 1 C px - 23 -0.235907 5 H s 21 0.212447 4 H s - 24 -0.178975 5 H s 5 -0.164787 1 C pz - 22 0.162309 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.513764D-01 - MO Center= 2.2D-01, -6.2D-01, 2.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.472166 6 Cl py 36 0.415290 6 Cl py - 28 -0.224229 6 Cl py 8 -0.205067 1 C py - 4 -0.166143 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.168800D-01 - MO Center= 2.9D-01, -1.2D+00, 2.0D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.503234 6 Cl pz 37 0.480241 6 Cl pz - 31 0.270074 6 Cl px 35 0.257627 6 Cl px - 29 -0.235669 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.147533D-01 - MO Center= 2.8D-01, -1.3D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.506021 6 Cl px 35 0.483743 6 Cl px - 33 -0.272507 6 Cl pz 37 -0.260577 6 Cl pz - 27 -0.236835 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.736167D-01 - MO Center= 3.4D-01, 2.7D+00, 1.2D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.551365 2 F px 12 0.441429 2 F px - 18 -0.315560 2 F pz 14 -0.252752 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.690842D-01 - MO Center= 3.4D-01, 2.6D+00, 1.2D+00, r^2= 8.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.501041 2 F pz 14 0.399008 2 F pz - 16 0.314710 2 F px 12 0.252001 2 F px - 20 0.202041 3 H s 17 -0.197683 2 F py - 13 -0.167346 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.352179D-01 - MO Center= 3.1D-01, 2.0D+00, 9.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.528649 2 F py 13 0.424441 2 F py - 6 0.259547 1 C s 36 -0.223497 6 Cl py - 18 0.204269 2 F pz 9 0.201206 1 C pz - 32 -0.187100 6 Cl py 14 0.162079 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.457662D-01 - MO Center= 2.4D-02, 2.3D-01, 5.1D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.804455 1 C py 36 0.548922 6 Cl py - 6 -0.450862 1 C s 4 0.403928 1 C py - 32 0.273252 6 Cl py 34 0.255049 6 Cl s - 30 0.155626 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.042958D-01 - MO Center= -3.4D-01, 8.0D-01, -4.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.047096 1 C s 24 -1.338817 5 H s - 22 -1.329791 4 H s 9 -0.532565 1 C pz - 7 -0.346653 1 C px 20 -0.343030 3 H s - 8 0.199511 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.484092D-01 - MO Center= -3.5D-01, 7.9D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.522917 4 H s 24 -1.512834 5 H s - 7 -1.234670 1 C px 9 0.734821 1 C pz - 3 -0.252227 1 C px 8 -0.168111 1 C py - 5 0.150396 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.400162D-01 - MO Center= 3.9D-01, 1.1D+00, 8.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.220897 3 H s 9 -1.181091 1 C pz - 6 -0.908523 1 C s 7 -0.634438 1 C px - 8 -0.476353 1 C py 24 -0.416428 5 H s - 22 -0.409195 4 H s 15 -0.337043 2 F s - 17 0.304245 2 F py 5 -0.202304 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.350137D-01 - MO Center= 3.5D-01, -1.7D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.707373 6 Cl s 34 -1.644934 6 Cl s - 32 -0.470066 6 Cl py 26 -0.392780 6 Cl s - 36 0.352121 6 Cl py 6 -0.150049 1 C s - - Vector 24 Occ=0.000000D+00 E= 8.147656D-01 - MO Center= 2.4D-01, -1.1D+00, 1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.014165 6 Cl pz 37 -0.911734 6 Cl pz - 31 0.459679 6 Cl px 35 -0.409877 6 Cl px - 9 -0.378630 1 C pz 29 -0.294877 6 Cl pz - 19 0.262352 3 H s 5 0.237217 1 C pz - 36 -0.196375 6 Cl py 32 0.187757 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.185011D-01 - MO Center= 2.5D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.011392 6 Cl px 35 -0.912511 6 Cl px - 33 -0.484545 6 Cl pz 37 0.438049 6 Cl pz - 7 -0.392693 1 C px 27 -0.293794 6 Cl px - 23 -0.233535 5 H s 3 0.222953 1 C px - 21 0.219088 4 H s 9 0.192208 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.949219D-01 - MO Center= 1.5D-01, -7.2D-01, 6.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.401652 6 Cl py 34 1.059403 6 Cl s - 32 -1.039711 6 Cl py 8 0.831171 1 C py - 30 -0.784762 6 Cl s 28 0.286907 6 Cl py - 4 -0.264207 1 C py 21 -0.253487 4 H s - 35 -0.248620 6 Cl px 23 -0.246000 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.611879D-01 - MO Center= 9.3D-02, 3.5D-01, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.270912 1 C px 3 -0.654125 1 C px - 9 -0.651003 1 C pz 35 -0.592399 6 Cl px - 23 0.466903 5 H s 31 0.447718 6 Cl px - 21 -0.430180 4 H s 5 0.333340 1 C pz - 37 0.307403 6 Cl pz 33 -0.233217 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.778862D-01 - MO Center= -9.0D-02, 2.1D-01, -1.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.304100 1 C pz 5 -0.698354 1 C pz - 7 0.646786 1 C px 37 -0.612337 6 Cl pz - 33 0.459767 6 Cl pz 19 -0.426725 3 H s - 3 -0.370693 1 C px 35 -0.325063 6 Cl px - 21 0.296891 4 H s 23 0.245467 5 H s - - - center of mass - -------------- - x = 0.42605664 y = 0.38932143 z = 0.77565674 - - moments of inertia (a.u.) - ------------------ - 840.654846933244 1.860038137681 -10.658515074132 - 1.860038137681 76.281695719766 -171.870877267423 - -10.658515074132 -171.870877267423 788.498690166839 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.54 1.99 0.40 1.45 1.20 1.50 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.63 0.42 0.22 - 4 H 1 0.73 0.48 0.26 - 5 H 1 0.73 0.48 0.26 - 6 Cl 17 17.56 2.00 1.96 5.91 1.08 2.95 0.93 2.73 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.956119 0.000000 13.782835 - 1 0 1 0 -1.819787 0.000000 14.739043 - 1 0 0 1 -2.051256 0.000000 25.382396 - - 2 2 0 0 -19.926739 0.000000 14.809865 - 2 1 1 0 -1.782203 0.000000 3.909976 - 2 1 0 1 -1.348049 0.000000 15.899665 - 2 0 2 0 -45.145159 0.000000 381.441276 - 2 0 1 1 -8.956571 0.000000 91.221627 - 2 0 0 2 -23.652436 0.000000 53.232478 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.126285 1.355947 -0.000208 -0.003749 0.015219 -0.003479 - 2 F 0.641564 5.171404 2.251611 -0.000599 0.000132 -0.000722 - 3 H 0.728751 2.234829 1.652726 0.003663 -0.003649 0.004593 - 4 H 0.773565 1.703964 -1.790511 0.001504 0.001060 -0.002892 - 5 H -2.158206 1.308671 -0.061015 -0.003203 -0.000718 -0.000063 - 6 Cl 0.554257 -2.658044 0.312820 0.002384 -0.012044 0.002562 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.64249299332062 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12203918 1.26971560 -0.00083924 2.000 - 2 1.01187984 5.02414357 2.81712691 1.720 - 3 0.70313263 2.31597603 1.62307892 1.300 - 4 0.75181328 1.67922800 -1.79383798 1.300 - 5 -2.15736447 1.29878514 -0.06894648 1.300 - 6 0.54241870 -2.51182271 0.33863441 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 166 ) 166 - 2 ( 28, 456 ) 456 - 3 ( 4, 18 ) 18 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 108 - molecular surface = 89.312 angstrom**2 - molecular volume = 55.003 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 358.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 358.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.920D+04 #integrals = 1.801D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6484619358 2.09D-02 6.55D-03 351.9 - 2 -595.6485119323 1.41D-03 1.12D-03 352.0 - 3 -595.6485132524 2.95D-04 2.40D-04 352.1 - 4 -595.6485135783 6.18D-05 5.03D-05 352.2 - 5 -595.6485138693 9.19D-06 6.78D-06 352.3 - 6 -595.6485137868 1.36D-06 8.52D-07 352.3 - 7 -595.6485138162 1.67D-07 6.86D-08 352.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6485138162 - (electrostatic) solvation energy = 595.6485138162 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.648513816188 - One-electron energy = -1006.715767520789 - Two-electron energy = 321.251253619715 - Nuclear repulsion energy = 83.342023454395 - COSMO energy = 6.473976630491 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0637 - 2 -25.8332 - 3 -11.2115 - 4 -10.4553 - 5 -7.9190 - 6 -7.9162 - 7 -7.9161 - 8 -1.2606 - 9 -1.0609 - 10 -0.9026 - 11 -0.5932 - 12 -0.5882 - 13 -0.4701 - 14 -0.4278 - 15 -0.4247 - 16 -0.3661 - 17 -0.3645 - 18 -0.3329 - 19 0.1616 - 20 0.3092 - 21 0.3489 - 22 0.4789 - 23 0.7334 - 24 0.8113 - 25 0.8146 - 26 0.8762 - 27 0.9626 - 28 0.9861 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.260626D+00 - MO Center= 5.3D-01, 2.6D+00, 1.5D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819025 2 F s 10 -0.251977 2 F s - 11 0.230091 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.060881D+00 - MO Center= 2.0D-01, -8.5D-01, 1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513740 6 Cl s 34 0.432671 6 Cl s - 26 -0.411683 6 Cl s 6 0.289971 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.025955D-01 - MO Center= -2.7D-02, 3.1D-01, -1.0D-02, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.590973 1 C s 34 -0.315905 6 Cl s - 30 -0.266490 6 Cl s 26 0.223875 6 Cl s - 1 -0.188189 1 C s 2 0.188195 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.932305D-01 - MO Center= -1.7D-01, 6.2D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.324063 1 C px 7 0.256763 1 C px - 21 0.221340 4 H s 23 -0.217122 5 H s - 5 -0.199246 1 C pz 22 0.172443 4 H s - 24 -0.169844 5 H s 9 -0.158801 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.881667D-01 - MO Center= 7.7D-02, 8.8D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.314046 1 C pz 9 0.279597 1 C pz - 19 0.227701 3 H s 3 0.181110 1 C px - 7 0.160214 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.700967D-01 - MO Center= 2.0D-01, -7.0D-01, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.483010 6 Cl py 36 0.397698 6 Cl py - 28 -0.228458 6 Cl py 8 -0.215059 1 C py - 4 -0.194516 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.278101D-01 - MO Center= 2.9D-01, -1.1D+00, 2.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.498582 6 Cl pz 37 0.464179 6 Cl pz - 31 0.278090 6 Cl px 35 0.258675 6 Cl px - 29 -0.232136 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.247203D-01 - MO Center= 2.6D-01, -1.2D+00, 1.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.503044 6 Cl px 35 0.470028 6 Cl px - 33 -0.282901 6 Cl pz 37 -0.264327 6 Cl pz - 27 -0.234055 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.661381D-01 - MO Center= 5.3D-01, 2.7D+00, 1.5D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.573554 2 F px 12 0.457506 2 F px - 18 -0.282895 2 F pz 14 -0.226207 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.645063D-01 - MO Center= 5.3D-01, 2.6D+00, 1.5D+00, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.502962 2 F pz 14 0.397665 2 F pz - 17 -0.277915 2 F py 16 0.275870 2 F px - 13 -0.228987 2 F py 12 0.218882 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.328538D-01 - MO Center= 4.5D-01, 2.1D+00, 1.2D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.497659 2 F py 13 0.404446 2 F py - 6 0.314153 1 C s 18 0.254864 2 F pz - 9 0.240447 1 C pz 20 -0.233039 3 H s - 14 0.206519 2 F pz 5 0.155356 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.615829D-01 - MO Center= 4.7D-02, 3.3D-02, 5.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.860231 1 C py 36 0.681345 6 Cl py - 6 -0.634784 1 C s 34 0.375477 6 Cl s - 4 0.369640 1 C py 32 0.294067 6 Cl py - 30 0.156750 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.091973D-01 - MO Center= -3.7D-01, 7.8D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.986275 1 C s 24 -1.369526 5 H s - 22 -1.347391 4 H s 9 -0.610389 1 C pz - 7 -0.408621 1 C px 8 0.257468 1 C py - 20 -0.233563 3 H s 30 0.164777 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.489208D-01 - MO Center= -3.4D-01, 7.7D-01, -4.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.521266 4 H s 24 -1.498312 5 H s - 7 -1.234515 1 C px 9 0.741361 1 C pz - 3 -0.246979 1 C px 8 -0.165377 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.789419D-01 - MO Center= 3.8D-01, 1.1D+00, 8.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.213268 3 H s 9 -1.116197 1 C pz - 6 -0.982217 1 C s 7 -0.585769 1 C px - 8 -0.582492 1 C py 15 -0.398188 2 F s - 17 0.343027 2 F py 24 -0.314921 5 H s - 22 -0.311261 4 H s 5 -0.198212 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.333694D-01 - MO Center= 3.5D-01, -1.7D+00, 2.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.699060 6 Cl s 34 -1.684874 6 Cl s - 32 -0.501249 6 Cl py 26 -0.384143 6 Cl s - 36 0.331704 6 Cl py 8 -0.218545 1 C py - 28 0.151341 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.113125D-01 - MO Center= 2.7D-01, -1.1D+00, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.016706 6 Cl pz 37 -0.928792 6 Cl pz - 31 0.498499 6 Cl px 35 -0.449553 6 Cl px - 29 -0.294146 6 Cl pz 36 -0.269825 6 Cl py - 9 -0.242010 1 C pz 32 0.241169 6 Cl py - 19 0.239458 3 H s 5 0.192156 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.146426D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.018218 6 Cl px 35 -0.932134 6 Cl px - 33 -0.532242 6 Cl pz 37 0.488131 6 Cl pz - 27 -0.294409 6 Cl px 7 -0.286208 1 C px - 23 -0.206724 5 H s 21 0.200476 4 H s - 3 0.180807 1 C px 9 0.155224 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.762445D-01 - MO Center= 1.6D-01, -7.5D-01, 8.7D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.492242 6 Cl py 34 1.256986 6 Cl s - 32 -1.014051 6 Cl py 8 0.956300 1 C py - 30 -0.862110 6 Cl s 35 -0.310821 6 Cl px - 6 -0.305901 1 C s 4 -0.300179 1 C py - 28 0.279875 6 Cl py 31 0.228474 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.626377D-01 - MO Center= 7.0D-02, 3.9D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.261035 1 C px 9 -0.707082 1 C pz - 3 -0.654187 1 C px 35 -0.558853 6 Cl px - 23 0.476975 5 H s 21 -0.458681 4 H s - 31 0.376452 6 Cl px 5 0.365628 1 C pz - 37 0.317419 6 Cl pz 33 -0.214887 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.860625D-01 - MO Center= -1.0D-01, 3.0D-01, -1.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.289839 1 C pz 5 -0.711346 1 C pz - 7 0.704880 1 C px 37 -0.565676 6 Cl pz - 3 -0.410489 1 C px 19 -0.403399 3 H s - 33 0.376363 6 Cl pz 21 0.323551 4 H s - 35 -0.317259 6 Cl px 23 0.301283 5 H s - - - center of mass - -------------- - x = 0.52209150 y = 0.40856419 z = 0.94376320 - - moments of inertia (a.u.) - ------------------ - 817.201532471619 -32.454903037504 -26.528129157468 - -32.454903037504 116.111482741672 -213.200137827717 - -26.528129157468 -213.200137827717 734.835565664617 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.66 1.99 0.38 1.48 1.24 1.57 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.42 2.00 1.96 5.91 1.09 2.96 0.91 2.59 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.192453 0.000000 16.893383 - 1 0 1 0 -2.275445 0.000000 15.428589 - 1 0 0 1 -2.530609 0.000000 30.866186 - - 2 2 0 0 -20.426875 0.000000 20.020016 - 2 1 1 0 -3.522886 0.000000 21.751874 - 2 1 0 1 -2.565502 0.000000 28.719899 - 2 0 2 0 -43.211942 0.000000 353.978935 - 2 0 1 1 -11.303270 0.000000 113.573636 - 2 0 0 2 -26.181639 0.000000 79.232279 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.122039 1.269716 -0.000839 -0.002126 0.007341 -0.002270 - 2 F 1.011880 5.024144 2.817127 -0.001470 0.003372 -0.002295 - 3 H 0.703133 2.315976 1.623079 0.003742 -0.004553 0.004668 - 4 H 0.751813 1.679228 -1.793838 0.001882 0.002161 -0.001251 - 5 H -2.157364 1.298785 -0.068946 -0.002575 0.000700 0.001211 - 6 Cl 0.542419 -2.511823 0.338634 0.000546 -0.009022 -0.000062 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.40 | - ---------------------------------------- - | WALL | 0.08 | 0.41 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 7 - neb: final energy -595.64851381618826 + neb: final energy -595.26809926342526 neb: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61669620 0.81133059 -1.26524052 2.000 + 2 2.33925520 11.11306738 5.74608717 1.720 + 3 0.48927681 4.15838609 1.19165872 1.300 + 4 0.71490932 1.02797874 -2.81988516 1.300 + 5 -3.65670577 -0.18004881 -3.33237195 1.300 + 6 2.39549174 -5.90973824 3.12619569 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.191 angstrom**2 + molecular volume = 96.432 angstrom**3 + G(cav/disp) = 1.666 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -164057,31 +108078,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12189185 1.26283524 0.00009389 2.000 - 2 1.40564217 4.79299527 3.40109843 1.720 - 3 0.69650047 2.32570078 1.61576204 1.300 - 4 0.74115404 1.67811954 -1.79477192 1.300 - 5 -2.15427224 1.29853223 -0.08073446 1.300 - 6 0.56668720 -2.41021766 0.39403107 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 183 ) 183 - 2 ( 29, 473 ) 473 - 3 ( 2, 3 ) 3 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 107 - molecular surface = 91.136 angstrom**2 - molecular volume = 56.244 angstrom**3 - G(cav/disp) = 1.316 kcal/mol ...... end of -cosmo- initialization ...... @@ -164117,7 +108113,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 359.7s + Forming initial guess at 357.6s Loading old vectors from job with title : @@ -164125,7 +108121,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 359.7s + Starting SCF solution at 357.6s @@ -164138,290 +108134,271 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.867D+04 #integrals = 1.798D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6521055743 1.03D-02 4.23D-03 353.0 - 2 -595.6521190705 4.98D-04 4.09D-04 353.1 - 3 -595.6521191172 9.98D-05 8.28D-05 353.2 - 4 -595.6521188878 1.86D-05 1.49D-05 353.3 - 5 -595.6521188614 1.91D-06 1.19D-06 353.3 - 6 -595.6521189416 6.42D-07 3.99D-07 353.4 + 1 -595.1710747267 3.15D-02 9.34D-03 357.6 + 2 -595.1713002698 1.12D-03 7.29D-04 357.8 + 3 -595.1713007954 2.05D-04 1.43D-04 358.1 + 4 -595.1713008229 1.05D-04 4.74D-05 358.5 + 5 -595.1713008296 3.53D-05 2.79D-05 358.7 + 6 -595.1713008321 1.37D-05 8.86D-06 359.0 + 7 -595.1713008152 6.51D-06 5.78D-06 359.2 + 8 -595.1713008470 2.28D-06 1.74D-06 359.4 + 9 -595.1713008251 1.00D-06 5.58D-07 359.5 + 10 -595.1713008285 4.17D-07 3.76D-07 359.7 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6521189416 - (electrostatic) solvation energy = 595.6521189416 (******** kcal/mol) + sol phase energy = -595.1713008285 + (electrostatic) solvation energy = 595.1713008285 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652118941588 - One-electron energy = -1006.822817913191 - Two-electron energy = 321.267340801990 - Nuclear repulsion energy = 83.425756037669 - COSMO energy = 6.477602131943 + Total SCF energy = -595.171300828515 + One-electron energy = -918.357514004422 + Two-electron energy = 278.283996582698 + Nuclear repulsion energy = 38.808494312395 + COSMO energy = 6.093722280814 - Time for solution = 0.5s + Time for solution = 2.1s Final eigenvalues ----------------- 1 - 1 -104.0709 - 2 -25.8247 - 3 -11.2105 - 4 -10.4633 - 5 -7.9270 - 6 -7.9239 - 7 -7.9239 - 8 -1.2507 - 9 -1.0742 - 10 -0.9027 - 11 -0.5948 - 12 -0.5887 - 13 -0.4794 - 14 -0.4316 - 15 -0.4290 - 16 -0.3585 - 17 -0.3580 - 18 -0.3321 - 19 0.1675 - 20 0.3105 - 21 0.3474 - 22 0.4871 - 23 0.7323 - 24 0.8101 - 25 0.8124 - 26 0.8686 - 27 0.9592 - 28 0.9854 + 1 -103.9778 + 2 -25.7449 + 3 -11.3643 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8895 + 11 -0.5097 + 12 -0.4005 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0869 + 20 0.0375 + 21 0.0601 + 22 0.3027 + 23 0.7297 + 24 0.8598 + 25 0.8666 + 26 0.8668 + 27 0.9029 + 28 0.9484 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.250701D+00 - MO Center= 7.4D-01, 2.5D+00, 1.8D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.192994D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.821064 2 F s 10 -0.252398 2 F s - 11 0.230296 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-1.074206D+00 - MO Center= 2.0D-01, -7.9D-01, 1.5D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.461896D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.512211 6 Cl s 34 0.421003 6 Cl s - 26 -0.408871 6 Cl s 6 0.301387 1 C s + 34 0.565239 6 Cl s 30 0.554645 6 Cl s + 26 -0.465344 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.027024D-01 - MO Center= -2.0D-02, 3.0D-01, -2.0D-03, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.895449D-01 + MO Center= -7.0D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.594912 1 C s 34 -0.324576 6 Cl s - 30 -0.274969 6 Cl s 26 0.229252 6 Cl s - 1 -0.186943 1 C s 2 0.183994 1 C s + 6 0.602820 1 C s 2 0.240198 1 C s + 21 0.227533 4 H s 1 -0.205269 1 C s - Vector 11 Occ=2.000000D+00 E=-5.947932D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.096509D-01 + MO Center= -4.9D-01, 4.6D-01, -6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.324584 1 C px 7 0.261309 1 C px - 21 0.216214 4 H s 23 -0.216050 5 H s - 5 -0.191780 1 C pz 22 0.166686 4 H s - 24 -0.167099 5 H s 9 -0.154787 1 C pz + 6 0.452583 1 C s 5 0.291262 1 C pz + 3 -0.281655 1 C px 7 -0.243429 1 C px + 9 0.241065 1 C pz 21 -0.218389 4 H s + 22 -0.200842 4 H s 24 0.151554 5 H s - Vector 12 Occ=2.000000D+00 E=-5.887154D-01 - MO Center= 8.5D-02, 8.0D-01, 2.8D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-4.005029D-01 + MO Center= -6.5D-01, 6.1D-01, -7.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.317858 1 C pz 9 0.286700 1 C pz - 19 0.226744 3 H s 3 0.174803 1 C px - 7 0.156719 1 C px + 24 0.329324 5 H s 9 -0.284294 1 C pz + 20 -0.259719 3 H s 7 -0.238901 1 C px + 5 -0.216406 1 C pz 8 -0.209763 1 C py + 3 -0.175655 1 C px 23 0.166073 5 H s + 4 -0.152233 1 C py - Vector 13 Occ=2.000000D+00 E=-4.794444D-01 - MO Center= 2.0D-01, -6.9D-01, 1.7D-01, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-3.683144D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.485352 6 Cl py 36 0.384130 6 Cl py - 28 -0.228995 6 Cl py 8 -0.226260 1 C py - 4 -0.212995 1 C py + 35 0.481961 6 Cl px 31 0.457012 6 Cl px + 37 -0.320402 6 Cl pz 33 -0.303852 6 Cl pz + 27 -0.218676 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.316057D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.1D+00 + Vector 14 Occ=2.000000D+00 E=-3.683044D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.499496 6 Cl pz 37 0.460584 6 Cl pz - 31 0.274212 6 Cl px 35 0.252609 6 Cl px - 29 -0.231898 6 Cl pz + 37 0.429717 6 Cl pz 33 0.407436 6 Cl pz + 35 0.317838 6 Cl px 31 0.301364 6 Cl px + 36 0.231783 6 Cl py 32 0.219917 6 Cl py + 29 -0.194959 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.289989D-01 - MO Center= 2.6D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.682866D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.503205 6 Cl px 35 0.465676 6 Cl px - 33 -0.282831 6 Cl pz 37 -0.261765 6 Cl pz - 27 -0.233498 6 Cl px + 36 0.530212 6 Cl py 32 0.502459 6 Cl py + 28 -0.240455 6 Cl py 37 -0.228295 6 Cl pz + 33 -0.216245 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.584881D-01 - MO Center= 7.4D-01, 2.5D+00, 1.8D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.018847D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.588558 2 F px 12 0.468607 2 F px - 18 -0.258787 2 F pz 14 -0.206605 2 F pz + 17 0.495571 2 F py 13 0.382635 2 F py + 18 0.384487 2 F pz 14 0.296866 2 F pz + 16 0.179038 2 F px - Vector 17 Occ=2.000000D+00 E=-3.580230D-01 - MO Center= 7.4D-01, 2.5D+00, 1.8D+00, r^2= 4.7D-01 + Vector 17 Occ=2.000000D+00 E=-3.018773D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.456143 2 F pz 17 -0.398175 2 F py - 14 0.360782 2 F pz 13 -0.320318 2 F py - 16 0.214142 2 F px 12 0.169440 2 F px + 18 0.523052 2 F pz 14 0.403860 2 F pz + 17 -0.332157 2 F py 13 -0.256466 2 F py + 16 -0.203861 2 F px 12 -0.157405 2 F px - Vector 18 Occ=2.000000D+00 E=-3.321045D-01 - MO Center= 6.4D-01, 2.2D+00, 1.5D+00, r^2= 1.8D+00 + Vector 18 Occ=2.000000D+00 E=-3.018771D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.441150 2 F py 13 0.361253 2 F py - 18 0.334616 2 F pz 6 0.323947 1 C s - 20 -0.284206 3 H s 14 0.274385 2 F pz - 9 0.237174 1 C pz + 16 0.593176 2 F px 12 0.458005 2 F px + 17 -0.263731 2 F py 13 -0.203633 2 F py - Vector 19 Occ=0.000000D+00 E= 1.675103D-01 - MO Center= 6.1D-02, -2.3D-02, 6.7D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-8.687083D-02 + MO Center= -3.5D-01, 1.3D+00, -1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.881064 1 C py 36 0.743126 6 Cl py - 6 -0.738419 1 C s 34 0.440703 6 Cl s - 4 0.351609 1 C py 32 0.300458 6 Cl py - 30 0.153256 6 Cl s + 20 0.599636 3 H s 24 0.391500 5 H s + 6 -0.332465 1 C s 19 0.252477 3 H s - Vector 20 Occ=0.000000D+00 E= 3.105243D-01 - MO Center= -3.7D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.753727D-02 + MO Center= -2.6D-01, 6.1D-01, -5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.959254 1 C s 24 -1.378691 5 H s - 22 -1.358355 4 H s 9 -0.646084 1 C pz - 7 -0.428515 1 C px 8 0.263998 1 C py - 20 -0.181214 3 H s 30 0.174115 6 Cl s + 8 0.653733 1 C py 4 0.396263 1 C py + 20 -0.311914 3 H s 7 -0.202993 1 C px - Vector 21 Occ=0.000000D+00 E= 3.473668D-01 - MO Center= -3.4D-01, 7.7D-01, -4.7D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 6.011467D-02 + MO Center= -9.8D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.519134 4 H s 24 -1.499413 5 H s - 7 -1.237360 1 C px 9 0.740256 1 C pz - 3 -0.245065 1 C px 8 -0.166235 1 C py + 24 0.669447 5 H s 7 0.452042 1 C px + 9 0.367749 1 C pz 20 -0.291675 3 H s + 3 0.288734 1 C px 5 0.227109 1 C pz + 23 0.195259 5 H s - Vector 22 Occ=0.000000D+00 E= 4.871351D-01 - MO Center= 3.6D-01, 1.1D+00, 8.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.026605D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.151276 3 H s 9 -1.095128 1 C pz - 6 -0.973204 1 C s 7 -0.574200 1 C px - 8 -0.575714 1 C py 15 -0.363067 2 F s - 24 -0.293928 5 H s 17 0.291779 2 F py - 22 -0.290836 4 H s 5 -0.202302 1 C pz + 22 1.957716 4 H s 6 -1.269993 1 C s + 9 0.805045 1 C pz 7 -0.692012 1 C px + 5 0.209723 1 C pz 3 -0.194036 1 C px - Vector 23 Occ=0.000000D+00 E= 7.322918D-01 - MO Center= 3.7D-01, -1.6D+00, 2.5D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.296574D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.706742 6 Cl s 30 1.695757 6 Cl s - 32 -0.508666 6 Cl py 26 -0.380392 6 Cl s - 36 0.315441 6 Cl py 8 -0.253391 1 C py - 28 0.153881 6 Cl py + 30 1.858599 6 Cl s 34 -1.714044 6 Cl s + 26 -0.443726 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.100564D-01 - MO Center= 2.8D-01, -1.1D+00, 2.3D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.597876D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.033656 6 Cl pz 37 -0.950530 6 Cl pz - 31 0.471133 6 Cl px 35 -0.426769 6 Cl px - 36 -0.306973 6 Cl py 29 -0.298370 6 Cl pz - 32 0.275118 6 Cl py 19 0.227577 3 H s - 9 -0.211161 1 C pz 5 0.172315 1 C pz + 32 0.933001 6 Cl py 36 -0.863588 6 Cl py + 33 -0.581897 6 Cl pz 37 0.538596 6 Cl pz + 31 -0.446588 6 Cl px 35 0.413371 6 Cl px + 28 -0.271077 6 Cl py 4 -0.254937 1 C py + 8 0.204423 1 C py 9 -0.203822 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.123913D-01 - MO Center= 2.7D-01, -1.1D+00, 1.9D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.665960D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.036714 6 Cl px 35 -0.955062 6 Cl px - 33 -0.511643 6 Cl pz 37 0.472384 6 Cl pz - 27 -0.299152 6 Cl px 7 -0.255618 1 C px - 23 -0.200340 5 H s 21 0.189506 4 H s - 3 0.168735 1 C px 32 0.153755 6 Cl py + 31 0.945482 6 Cl px 35 -0.878320 6 Cl px + 33 -0.808450 6 Cl pz 37 0.751020 6 Cl pz + 27 -0.274389 6 Cl px 29 0.234621 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.686224D-01 - MO Center= 1.8D-01, -7.5D-01, 1.2D-01, r^2= 3.0D+00 + Vector 26 Occ=0.000000D+00 E= 8.667985D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.520081 6 Cl py 34 1.327467 6 Cl s - 32 -1.002072 6 Cl py 8 0.993112 1 C py - 30 -0.880999 6 Cl s 35 -0.348931 6 Cl px - 6 -0.340502 1 C s 4 -0.302837 1 C py - 28 0.277274 6 Cl py 31 0.249333 6 Cl px + 32 0.770359 6 Cl py 33 0.728750 6 Cl pz + 36 -0.715709 6 Cl py 37 -0.677049 6 Cl pz + 31 0.658800 6 Cl px 35 -0.612063 6 Cl px + 28 -0.223559 6 Cl py 29 -0.211484 6 Cl pz + 27 -0.191185 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.592104D-01 - MO Center= 6.2D-02, 4.2D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.029261D-01 + MO Center= -3.8D-01, 3.4D-01, -5.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.257243 1 C px 9 -0.725900 1 C pz - 3 -0.653578 1 C px 35 -0.549919 6 Cl px - 23 0.478711 5 H s 21 -0.467631 4 H s - 5 0.376216 1 C pz 31 0.351045 6 Cl px - 37 0.321603 6 Cl pz 33 -0.206512 6 Cl pz + 9 -0.980576 1 C pz 7 0.933187 1 C px + 21 -0.594856 4 H s 3 -0.589179 1 C px + 5 0.579582 1 C pz 6 0.399267 1 C s + 22 -0.271509 4 H s - Vector 28 Occ=0.000000D+00 E= 9.854470D-01 - MO Center= -1.1D-01, 3.5D-01, -1.4D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.483875D-01 + MO Center= -1.7D-01, 8.8D-02, -4.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.309039 1 C pz 7 0.738179 1 C px - 5 -0.718183 1 C pz 37 -0.542823 6 Cl pz - 3 -0.422024 1 C px 19 -0.400794 3 H s - 33 0.337648 6 Cl pz 21 0.326816 4 H s - 23 0.316644 5 H s 35 -0.305382 6 Cl px + 4 0.897390 1 C py 8 -0.773921 1 C py + 3 -0.446755 1 C px 7 0.433094 1 C px + 5 -0.315555 1 C pz 32 0.273745 6 Cl py + 36 -0.264286 6 Cl py 9 0.256417 1 C pz + 33 -0.188171 6 Cl pz 37 0.181650 6 Cl pz center of mass -------------- - x = 0.64264326 y = 0.39533674 z = 1.13252313 + x = 1.71526872 y = 0.27909849 z = 2.87435202 moments of inertia (a.u.) ------------------ - 800.517593971805 -60.926626436200 -48.391143396404 - -60.926626436200 168.761524448851 -246.249964297598 - -48.391143396404 -246.249964297598 684.101698332639 + 4027.531276728132 36.733684663460 -197.298046151626 + 36.733684663460 559.327781621077 -502.137601648168 + -197.298046151626 -502.137601648168 3709.086337534496 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.50 1.25 1.60 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.24 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.35 2.00 1.96 5.91 1.10 2.97 0.90 2.52 + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.34 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.19 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -164430,19 +108407,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.528267 0.000000 20.836493 - 1 0 1 0 -2.391047 0.000000 15.042621 - 1 0 0 1 -3.093887 0.000000 37.049233 + 1 1 0 0 -5.102130 0.000000 55.623960 + 1 0 1 0 -2.811252 0.000000 9.426356 + 1 0 0 1 -9.982784 0.000000 92.308070 - 2 2 0 0 -21.206416 0.000000 29.006210 - 2 1 1 0 -5.066879 0.000000 36.558484 - 2 1 0 1 -4.260472 0.000000 46.791548 - 2 0 2 0 -41.153505 0.000000 324.990441 - 2 0 1 1 -13.346175 0.000000 131.209939 - 2 0 0 2 -29.361072 0.000000 112.585074 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -28.626665 0.000000 163.205375 + 2 1 1 0 -10.270475 0.000000 -6.271857 + 2 1 0 1 -16.960069 0.000000 263.717477 + 2 0 2 0 -168.879262 0.000000 1727.558378 + 2 0 1 1 -43.148813 0.000000 257.132330 + 2 0 0 2 -57.887270 0.000000 493.381859 NWChem Gradients Module ----------------------- @@ -164459,42 +108433,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.121892 1.262835 0.000094 -0.000901 0.001021 -0.001424 - 2 F 1.405642 4.792995 3.401098 -0.000188 0.006279 0.000636 - 3 H 0.696500 2.325701 1.615762 0.002052 -0.003829 0.002241 - 4 H 0.741154 1.678120 -1.794772 0.001193 0.001288 -0.000630 - 5 H -2.154272 1.298532 -0.080734 -0.001289 0.000184 0.000906 - 6 Cl 0.566687 -2.410218 0.394031 -0.000867 -0.004943 -0.001728 + 1 C -0.616696 0.811331 -1.265241 0.055440 -0.045095 0.024997 + 2 F 2.339255 11.113067 5.746087 0.000027 0.000060 0.000066 + 3 H 0.489277 4.158386 1.191659 0.014579 0.049292 0.024929 + 4 H 0.714909 1.027979 -2.819885 -0.007468 0.009836 -0.000400 + 5 H -3.656706 -0.180049 -3.332372 -0.062609 -0.013801 -0.049907 + 6 Cl 2.395492 -5.909738 3.126196 0.000031 -0.000292 0.000314 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 8 - neb: final energy -595.65211894158779 + neb: final energy -595.17130082851509 neb: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59083346 0.75900172 -1.27475338 2.000 + 2 2.70139540 12.56117034 6.48247234 1.720 + 3 0.62163867 4.69135150 1.47093384 1.300 + 4 0.65223396 1.06620960 -2.93398643 1.300 + 5 -3.98654969 -0.34539902 -3.85399566 1.300 + 6 2.63318576 -6.83021064 3.47828123 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 167.975 angstrom**2 + molecular volume = 100.063 angstrom**3 + G(cav/disp) = 1.700 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -164503,31 +108503,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12503777 1.28160986 -0.00074257 2.000 - 2 1.79800912 4.53321807 3.99793397 1.720 - 3 0.68814928 2.31896573 1.60539726 1.300 - 4 0.73045166 1.67937346 -1.80106758 1.300 - 5 -2.15529708 1.30495399 -0.09228632 1.300 - 6 0.62487714 -2.31952405 0.48654869 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 190 ) 190 - 2 ( 29, 492 ) 492 - 3 ( 0, 0 ) 0 - 4 ( 11, 168 ) 168 - 5 ( 16, 159 ) 159 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 104 - molecular surface = 92.228 angstrom**2 - molecular volume = 56.917 angstrom**3 - G(cav/disp) = 1.321 kcal/mol ...... end of -cosmo- initialization ...... @@ -164563,7 +108538,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 360.8s + Forming initial guess at 359.9s Loading old vectors from job with title : @@ -164571,7 +108546,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 360.8s + Starting SCF solution at 359.9s @@ -164584,290 +108559,277 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.818D+04 #integrals = 1.775D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6526134956 4.15D-03 1.58D-03 354.0 - 2 -595.6526160939 1.19D-04 6.44D-05 354.1 - 3 -595.6526156695 1.93D-05 1.20D-05 354.2 - 4 -595.6526158663 1.52D-06 9.15D-07 354.3 - 5 -595.6526159715 6.16D-07 3.20D-07 354.3 + 1 -595.0983200449 1.91D-02 8.42D-03 359.9 + 2 -595.0983964479 1.27D-03 1.09D-03 360.1 + 3 -595.0983988521 1.04D-03 8.11D-04 360.4 + 4 -595.0983994174 5.60D-04 4.04D-04 360.7 + 5 -595.0983998816 2.75D-04 1.97D-04 361.0 + 6 -595.0983999317 9.77D-05 7.70D-05 361.4 + 7 -595.0983999455 6.19D-05 5.08D-05 361.7 + 8 -595.0983999502 2.49D-05 2.28D-05 361.9 + 9 -595.0983999449 1.87D-05 1.23D-05 362.2 + 10 -595.0983999474 9.53D-06 7.47D-06 362.5 + 11 -595.0983999593 7.38D-06 3.83D-06 362.8 + 12 -595.0983999428 4.18D-06 2.59D-06 363.0 + 13 -595.0983999533 2.35D-06 1.92D-06 363.2 + 14 -595.0983999543 1.26D-06 6.99D-07 363.4 + 15 -595.0983999607 7.48D-07 4.65D-07 363.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6526159715 - (electrostatic) solvation energy = 595.6526159715 (******** kcal/mol) + sol phase energy = -595.0983999607 + (electrostatic) solvation energy = 595.0983999607 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652615971497 - One-electron energy = -1005.748222163455 - Two-electron energy = 320.703371337400 - Nuclear repulsion energy = 82.921674948797 - COSMO energy = 6.470559905760 + Total SCF energy = -595.098399960669 + One-electron energy = -910.180249220801 + Two-electron energy = 274.280374594340 + Nuclear repulsion energy = 34.726753447488 + COSMO energy = 6.074721218304 - Time for solution = 0.4s + Time for solution = 3.7s Final eigenvalues ----------------- 1 - 1 -104.0759 - 2 -25.8135 - 3 -11.2173 - 4 -10.4688 - 5 -7.9325 - 6 -7.9292 - 7 -7.9292 - 8 -1.2384 - 9 -1.0837 - 10 -0.9075 - 11 -0.5999 - 12 -0.5962 - 13 -0.4859 - 14 -0.4338 - 15 -0.4325 - 16 -0.3485 - 17 -0.3484 - 18 -0.3295 - 19 0.1675 - 20 0.3095 - 21 0.3440 - 22 0.4653 - 23 0.7305 - 24 0.8091 - 25 0.8098 - 26 0.8642 - 27 0.9540 - 28 0.9785 + 1 -103.9778 + 2 -25.7453 + 3 -11.3550 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8778 + 11 -0.4981 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3457 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1102 + 20 0.0208 + 21 0.0380 + 22 0.2965 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9179 + 28 0.9226 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.238372D+00 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.193406D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.825949 2 F s 10 -0.253030 2 F s - 11 0.230075 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-1.083724D+00 - MO Center= 2.2D-01, -7.2D-01, 1.8D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.462637D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.508651 6 Cl s 34 0.410498 6 Cl s - 26 -0.404877 6 Cl s 6 0.313321 1 C s + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.074919D-01 - MO Center= -5.4D-03, 2.8D-01, 1.7D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.777962D-01 + MO Center= -6.1D-02, 4.7D-01, -1.0D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.591619 1 C s 34 -0.333441 6 Cl s - 30 -0.285020 6 Cl s 26 0.236416 6 Cl s - 1 -0.185477 1 C s 2 0.182476 1 C s + 6 0.599524 1 C s 2 0.246039 1 C s + 21 0.227163 4 H s 1 -0.205757 1 C s - Vector 11 Occ=2.000000D+00 E=-5.999021D-01 - MO Center= -1.5D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.981101D-01 + MO Center= -4.0D-01, 4.2D-01, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.318790 1 C px 7 0.258822 1 C px - 21 0.218698 4 H s 23 -0.210303 5 H s - 5 -0.204010 1 C pz 9 -0.167223 1 C pz - 22 0.163911 4 H s 24 -0.158405 5 H s + 6 0.500267 1 C s 5 0.339953 1 C pz + 9 0.289292 1 C pz 3 -0.238203 1 C px + 21 -0.217738 4 H s 22 -0.214204 4 H s + 7 -0.199770 1 C px - Vector 12 Occ=2.000000D+00 E=-5.962130D-01 - MO Center= 5.7D-02, 7.4D-01, 2.5D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-3.684214D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.316050 1 C pz 9 0.281886 1 C pz - 19 0.230412 3 H s 3 0.189609 1 C px - 7 0.167669 1 C px + 36 0.494640 6 Cl py 32 0.468808 6 Cl py + 37 -0.296971 6 Cl pz 33 -0.281461 6 Cl pz + 28 -0.224345 6 Cl py - Vector 13 Occ=2.000000D+00 E=-4.858553D-01 - MO Center= 2.2D-01, -6.7D-01, 1.9D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.684031D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.480885 6 Cl py 36 0.370218 6 Cl py - 8 -0.237056 1 C py 4 -0.226365 1 C py - 28 -0.226548 6 Cl py + 35 0.399824 6 Cl px 37 -0.389280 6 Cl pz + 31 0.379016 6 Cl px 33 -0.369026 6 Cl pz + 27 -0.181368 6 Cl px 29 0.176587 6 Cl pz + 36 -0.167694 6 Cl py 32 -0.158962 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.338273D-01 - MO Center= 3.3D-01, -1.0D+00, 3.0D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.684008D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.497125 6 Cl pz 37 0.455900 6 Cl pz - 31 0.275468 6 Cl px 35 0.252568 6 Cl px - 29 -0.230342 6 Cl pz + 35 0.415920 6 Cl px 31 0.394280 6 Cl px + 37 0.315906 6 Cl pz 33 0.299467 6 Cl pz + 36 0.258318 6 Cl py 32 0.244886 6 Cl py + 27 -0.188672 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.324675D-01 - MO Center= 2.9D-01, -1.1D+00, 2.2D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.456738D-01 + MO Center= -1.1D+00, 3.1D-01, -1.2D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.499954 6 Cl px 35 0.459558 6 Cl px - 33 -0.290051 6 Cl pz 37 -0.266611 6 Cl pz - 27 -0.231599 6 Cl px + 24 0.486707 5 H s 7 -0.266938 1 C px + 9 -0.253308 1 C pz 20 -0.190085 3 H s + 23 0.190677 5 H s 3 -0.186670 1 C px + 5 -0.178260 1 C pz 8 -0.168013 1 C py - Vector 16 Occ=2.000000D+00 E=-3.485195D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.022977D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.585725 2 F px 12 0.465379 2 F px - 18 -0.268274 2 F pz 14 -0.213337 2 F pz + 17 0.514994 2 F py 13 0.397633 2 F py + 18 0.368776 2 F pz 14 0.284736 2 F pz + 16 0.155760 2 F px - Vector 17 Occ=2.000000D+00 E=-3.484084D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.022893D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.494844 2 F py 13 0.393953 2 F py - 18 -0.375381 2 F pz 14 -0.297504 2 F pz - 16 -0.170490 2 F px + 18 0.484877 2 F pz 14 0.374384 2 F pz + 16 -0.366798 2 F px 12 -0.283213 2 F px + 17 -0.236272 2 F py 13 -0.182430 2 F py - Vector 18 Occ=2.000000D+00 E=-3.295343D-01 - MO Center= 8.6D-01, 2.2D+00, 1.9D+00, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.022891D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.410083 2 F pz 17 0.373510 2 F py - 14 0.334995 2 F pz 20 -0.319289 3 H s - 6 0.310105 1 C s 13 0.304663 2 F py - 9 0.212916 1 C pz 16 0.189027 2 F px - 12 0.154486 2 F px + 16 0.516400 2 F px 12 0.398724 2 F px + 17 -0.323158 2 F py 13 -0.249517 2 F py + 18 0.233176 2 F pz 14 0.180040 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.675285D-01 - MO Center= 7.7D-02, -3.5D-02, 8.7D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-1.101851D-01 + MO Center= -7.4D-02, 1.9D+00, 2.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.882711 1 C py 6 -0.801000 1 C s - 36 0.769728 6 Cl py 34 0.475340 6 Cl s - 4 0.342004 1 C py 32 0.303353 6 Cl py - 7 -0.162466 1 C px 35 -0.159408 6 Cl px + 20 0.659874 3 H s 24 0.315869 5 H s + 19 0.306044 3 H s 6 -0.175821 1 C s - Vector 20 Occ=0.000000D+00 E= 3.095203D-01 - MO Center= -3.7D-01, 7.8D-01, -4.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 2.082160D-02 + MO Center= -9.0D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.956880 1 C s 24 -1.376936 5 H s - 22 -1.361069 4 H s 9 -0.650498 1 C pz - 7 -0.428195 1 C px 8 0.261723 1 C py - 20 -0.179900 3 H s 30 0.178387 6 Cl s + 24 0.555003 5 H s 7 0.368858 1 C px + 9 0.304075 1 C pz 8 0.297002 1 C py + 20 -0.259152 3 H s 3 0.256922 1 C px + 5 0.206116 1 C pz 4 0.200771 1 C py + 23 0.173674 5 H s - Vector 21 Occ=0.000000D+00 E= 3.440312D-01 - MO Center= -3.5D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.798123D-02 + MO Center= -3.3D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.515844 4 H s 24 -1.501488 5 H s - 7 -1.238023 1 C px 9 0.737995 1 C pz - 3 -0.244288 1 C px 8 -0.162725 1 C py + 8 0.602103 1 C py 4 0.360316 1 C py + 7 -0.333107 1 C px 3 -0.205251 1 C px - Vector 22 Occ=0.000000D+00 E= 4.652830D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.965397D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.068290 3 H s 9 -1.088585 1 C pz - 6 -0.926144 1 C s 7 -0.571821 1 C px - 8 -0.539554 1 C py 22 -0.315908 4 H s - 24 -0.314430 5 H s 15 -0.273116 2 F s - 18 0.211581 2 F pz 5 -0.209806 1 C pz + 22 1.893901 4 H s 6 -1.211752 1 C s + 9 0.820565 1 C pz 7 -0.620027 1 C px + 5 0.229651 1 C pz 3 -0.180916 1 C px + 8 -0.158878 1 C py - Vector 23 Occ=0.000000D+00 E= 7.305371D-01 - MO Center= 4.0D-01, -1.6D+00, 3.1D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.299806D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.718663 6 Cl s 30 1.695977 6 Cl s - 32 -0.505519 6 Cl py 26 -0.379116 6 Cl s - 36 0.303797 6 Cl py 8 -0.263886 1 C py - 28 0.153020 6 Cl py + 30 1.861687 6 Cl s 34 -1.716985 6 Cl s + 26 -0.444435 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.091477D-01 - MO Center= 3.1D-01, -1.0D+00, 2.6D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.658376D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.985975 6 Cl pz 37 -0.909612 6 Cl pz - 31 0.553690 6 Cl px 35 -0.505291 6 Cl px - 36 -0.334757 6 Cl py 32 0.315921 6 Cl py - 29 -0.284225 6 Cl pz 19 0.219020 3 H s - 9 -0.200957 1 C pz 27 -0.159701 6 Cl px + 32 0.993298 6 Cl py 36 -0.922379 6 Cl py + 33 -0.600698 6 Cl pz 37 0.557809 6 Cl pz + 31 -0.437924 6 Cl px 35 0.406659 6 Cl px + 28 -0.288303 6 Cl py 29 0.174351 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.097682D-01 - MO Center= 2.9D-01, -1.0D+00, 2.3D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.667053D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.992484 6 Cl px 35 -0.916813 6 Cl px - 33 -0.599116 6 Cl pz 37 0.553891 6 Cl pz - 27 -0.286141 6 Cl px 7 -0.241836 1 C px - 21 0.196282 4 H s 23 -0.193670 5 H s - 29 0.172722 6 Cl pz 3 0.161024 1 C px + 31 0.914771 6 Cl px 35 -0.849819 6 Cl px + 33 -0.843158 6 Cl pz 37 0.783289 6 Cl pz + 27 -0.265474 6 Cl px 29 0.244692 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.642486D-01 - MO Center= 2.1D-01, -7.3D-01, 1.7D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.667178D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.524569 6 Cl py 34 1.351298 6 Cl s - 8 1.000321 1 C py 32 -0.994893 6 Cl py - 30 -0.881460 6 Cl s 35 -0.373936 6 Cl px - 6 -0.355738 1 C s 4 -0.304014 1 C py - 37 -0.291460 6 Cl pz 28 0.275905 6 Cl py + 32 0.740765 6 Cl py 31 0.726395 6 Cl px + 33 0.694855 6 Cl pz 36 -0.688171 6 Cl py + 35 -0.674823 6 Cl px 37 -0.645522 6 Cl pz + 28 -0.214976 6 Cl py 27 -0.210806 6 Cl px + 29 -0.201652 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.539741D-01 - MO Center= 6.7D-02, 4.4D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.179266D-01 + MO Center= -4.3D-01, 3.9D-01, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.261304 1 C px 9 -0.726231 1 C pz - 3 -0.655164 1 C px 35 -0.556575 6 Cl px - 23 0.475952 5 H s 21 -0.467812 4 H s - 5 0.376278 1 C pz 31 0.348834 6 Cl px - 37 0.321885 6 Cl pz 33 -0.201829 6 Cl pz + 9 1.072743 1 C pz 7 -0.799199 1 C px + 5 -0.702476 1 C pz 21 0.533408 4 H s + 3 0.521103 1 C px 6 -0.333064 1 C s + 22 0.269846 4 H s - Vector 28 Occ=0.000000D+00 E= 9.784917D-01 - MO Center= -1.0D-01, 3.6D-01, -1.2D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.225854D-01 + MO Center= -7.6D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.349510 1 C pz 7 0.747372 1 C px - 5 -0.716752 1 C pz 37 -0.535744 6 Cl pz - 19 -0.439145 3 H s 3 -0.407543 1 C px - 33 0.320229 6 Cl pz 21 0.313947 4 H s - 23 0.302422 5 H s 35 -0.292440 6 Cl px + 4 0.843907 1 C py 8 -0.713183 1 C py + 19 0.683202 3 H s 20 -0.473386 3 H s + 7 -0.231383 1 C px 21 0.206783 4 H s + 5 0.186239 1 C pz 3 0.151153 1 C px center of mass -------------- - x = 0.77934559 y = 0.37304886 z = 1.34321354 + x = 1.93616987 y = 0.20814480 z = 3.24873238 moments of inertia (a.u.) ------------------ - 791.984223943115 -82.196140463750 -74.965994892721 - -82.196140463750 232.393058017288 -270.853831343467 - -74.965994892721 -270.853831343467 637.698698518653 + 5194.961818918540 12.412563003453 -242.529892578579 + 12.412563003453 682.106101116819 -663.103386765910 + -242.529892578579 -663.103386765910 4799.853324568345 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.31 2.00 1.96 5.91 1.10 2.97 0.89 2.48 + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.22 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -164876,19 +108838,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.927623 0.000000 25.318071 - 1 0 1 0 -2.420054 0.000000 14.360006 - 1 0 0 1 -3.752090 0.000000 43.960321 + 1 1 0 0 -4.617814 0.000000 62.819039 + 1 0 1 0 -1.829341 0.000000 6.903125 + 1 0 0 1 -9.884026 0.000000 104.507463 - 2 2 0 0 -22.273021 0.000000 41.479767 - 2 1 1 0 -6.475166 0.000000 47.765243 - 2 1 0 1 -6.473086 0.000000 69.852081 - 2 0 2 0 -39.220135 0.000000 296.169801 - 2 0 1 1 -15.288239 0.000000 144.498071 - 2 0 0 2 -33.384693 0.000000 153.705353 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -34.823591 0.000000 202.349104 + 2 1 1 0 -13.489565 0.000000 1.943595 + 2 1 0 1 -25.202412 0.000000 332.191709 + 2 0 2 0 -207.220291 0.000000 2239.848603 + 2 0 1 1 -52.940498 0.000000 328.269614 + 2 0 0 2 -70.943698 0.000000 619.250697 NWChem Gradients Module ----------------------- @@ -164905,168 +108864,74 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.125038 1.281610 -0.000743 -0.000855 -0.001434 -0.001983 - 2 F 1.798009 4.533218 3.997934 0.002457 0.007332 0.006307 - 3 H 0.688149 2.318966 1.605397 0.000091 -0.002815 -0.000962 - 4 H 0.730452 1.679373 -1.801068 0.000190 -0.000150 -0.001119 - 5 H -2.155297 1.304954 -0.092286 -0.000983 -0.000299 -0.000302 - 6 Cl 0.624877 -2.319524 0.486549 -0.000900 -0.002635 -0.001942 + 1 C -0.590833 0.759002 -1.274753 0.045686 -0.008930 0.040100 + 2 F 2.701395 12.561170 6.482472 0.000025 0.000067 0.000062 + 3 H 0.621639 4.691352 1.470934 0.003794 0.016603 0.007618 + 4 H 0.652234 1.066210 -2.933986 0.002895 0.005683 -0.006458 + 5 H -3.986550 -0.345399 -3.853996 -0.052417 -0.013326 -0.041399 + 6 Cl 2.633186 -6.830211 3.478281 0.000018 -0.000098 0.000076 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.65261597149743 - neb: sum0a,sum0b,sum0,sum0_old= 9.8081706282245572E-003 7.5855374819913035E-003 7.5855374819913035E-003 9.8081706282245572E-003 1 T 0.10000000000000002 - neb: imax,Gmax= 92 2.2853266401522777E-002 - - neb: Path Energy # 8 - neb: ---------------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.75962234755843 - neb: 3 -595.74195121016612 - neb: 4 -595.68888431920311 - neb: 5 -595.64402559721691 - neb: 6 -595.64249299332062 - neb: 7 -595.64851381618826 - neb: 8 -595.65211894158779 - neb: 9 -595.65261597149743 - neb: 10 -595.64653344787507 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264208007558 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.75962234755843 -C -0.122815 1.213576 0.026581 -F -0.228792 2.626393 0.189631 -H 0.435406 0.916415 0.888809 -H 0.406842 0.950298 -0.881502 -H -1.092324 0.737775 -0.001791 -Cl 0.315054 -1.806345 0.161443 - 6 - energy= -595.74195121016612 -C -0.106490 1.188027 0.044793 -F -0.070649 2.620165 0.465831 -H 0.438664 0.892417 0.893491 -H 0.398134 0.962911 -0.900086 -H -1.109313 0.749503 -0.012044 -Cl 0.327930 -1.675660 0.185351 - 6 - energy= -595.68888431920311 -C -0.095409 1.059721 0.032495 -F 0.074773 2.662686 0.722496 -H 0.438355 0.967482 0.913863 -H 0.409892 0.941067 -0.922410 -H -1.128545 0.727477 -0.015574 -Cl 0.316276 -1.592962 0.177237 - 6 - energy= -595.64402559721691 -C -0.083106 0.872952 0.008707 -F 0.194288 2.726227 0.942401 -H 0.417290 1.079408 0.903864 -H 0.413816 0.919975 -0.941203 -H -1.142586 0.707078 -0.024427 -Cl 0.304886 -1.512519 0.170429 - 6 - energy= -595.64249299332062 -C -0.066827 0.717536 -0.000110 -F 0.339501 2.736588 1.191501 -H 0.385639 1.182620 0.874585 -H 0.409353 0.901699 -0.947497 -H -1.142073 0.692519 -0.032288 -Cl 0.293300 -1.406576 0.165537 - 6 - energy= -595.64851381618826 -C -0.064580 0.671904 -0.000444 -F 0.535464 2.658661 1.490759 -H 0.372082 1.225561 0.858896 -H 0.397842 0.888609 -0.949258 -H -1.141628 0.687287 -0.036485 -Cl 0.287036 -1.329199 0.179198 - 6 - energy= -595.65211894158779 -C -0.064502 0.668263 0.000050 -F 0.743834 2.536343 1.799783 -H 0.368572 1.230707 0.855024 -H 0.392202 0.888022 -0.949752 -H -1.139991 0.687153 -0.042723 -Cl 0.299878 -1.275432 0.208512 - 6 - energy= -595.65261597149743 -C -0.066167 0.678198 -0.000393 -F 0.951465 2.398875 2.115615 -H 0.364153 1.227143 0.849539 -H 0.386538 0.888686 -0.953084 -H -1.140534 0.690552 -0.048836 -Cl 0.330671 -1.227439 0.257470 - 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+01 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 8 -595.679370 -595.644026 -595.762642 -595.642493 0.02285 0.00649 0.00594 0.01904 361.7 - - - it,converged= 8 F - neb: iteration # 9 - neb: using fixed point - neb: ||,= 7.3570371302569659E-002 6.3516536120983402E-002 + neb: final energy -595.09839996066853 + neb: sum0a,sum0b,sum0,sum0_old= 0.33381348227634983 47.637529599101327 47.637529599101327 0.33381348227634983 1 F 5.0000000000000010E-002 + neb: ||,= 0.28177539372386207 1.4191108295376686 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 1.4191108295376686 47.637529599101327 0.33381348227634983 + neb: ||,= 5.7776594073755315E-002 0.33381348227634983 neb: taking fixed point step, running internal beads neb: running bead 2 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48491669 1.03359837 -0.71655107 2.000 + 2 -0.00794551 4.36781971 1.57205473 1.720 + 3 0.23247758 2.09579714 0.53580798 1.300 + 4 0.51714904 0.97796647 -2.32288936 1.300 + 5 -2.22311785 0.77319638 -0.23529912 1.300 + 6 0.63692971 -1.45297750 0.72076545 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 89.421 angstrom**2 + molecular volume = 55.432 angstrom**3 + G(cav/disp) = 1.307 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -165075,31 +108940,6 @@ Cl 0.362171 -1.189840 0.319491 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.22923231 2.29431024 0.05505325 2.000 - 2 -0.43039579 4.96373321 0.36211203 1.720 - 3 0.82453164 1.71899225 1.68027203 1.300 - 4 0.76934946 1.80438323 -1.66293634 1.300 - 5 -2.06366939 1.40163814 -0.00071673 1.300 - 6 0.59707494 -3.41253051 0.30696419 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 172 ) 172 - 2 ( 22, 358 ) 358 - 3 ( 10, 129 ) 129 - 4 ( 11, 148 ) 148 - 5 ( 14, 140 ) 140 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 90.060 angstrom**2 - molecular volume = 55.569 angstrom**3 - G(cav/disp) = 1.310 kcal/mol ...... end of -cosmo- initialization ...... @@ -165135,7 +108975,7 @@ Cl 0.362171 -1.189840 0.319491 - Forming initial guess at 361.8s + Forming initial guess at 364.3s Loading old vectors from job with title : @@ -165143,7 +108983,7 @@ Cl 0.362171 -1.189840 0.319491 F-CH3-Cl- NEB calculations - Starting SCF solution at 361.8s + Starting SCF solution at 364.3s @@ -165157,282 +108997,286 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.830D+04 #integrals = 1.682D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7598775174 8.46D-03 2.63D-03 355.0 - 2 -595.7598826247 9.15D-05 3.16D-05 355.1 - 3 -595.7598827608 8.19D-06 3.08D-06 355.2 - 4 -595.7598827139 1.70D-06 7.31D-07 355.2 - 5 -595.7598827594 4.10D-07 1.26D-07 355.3 + 1 -595.4889817269 1.47D-01 4.06D-02 364.4 + 2 -595.4898157646 6.92D-03 2.99D-03 364.5 + 3 -595.4898218335 5.23D-04 3.78D-04 364.6 + 4 -595.4898218934 8.66D-05 6.38D-05 364.8 + 5 -595.4898218950 1.43D-05 1.05D-05 365.0 + 6 -595.4898218995 2.36D-06 1.73D-06 365.2 + 7 -595.4898218931 3.94D-07 2.75D-07 365.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7598827594 - (electrostatic) solvation energy = 595.7598827594 (******** kcal/mol) + sol phase energy = -595.4898218931 + (electrostatic) solvation energy = 595.4898218931 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.759882759376 - One-electron energy = -1003.287499736301 - Two-electron energy = 319.068402794000 - Nuclear repulsion energy = 81.902816578765 - COSMO energy = 6.556397604160 + Total SCF energy = -595.489821893073 + One-electron energy = -1048.377078523175 + Two-electron energy = 342.037253631875 + Nuclear repulsion energy = 103.894622056633 + COSMO energy = 6.955380941595 - Time for solution = 0.4s + Time for solution = 1.0s Final eigenvalues ----------------- 1 - 1 -103.9722 - 2 -26.1079 - 3 -11.2216 - 4 -10.3612 - 5 -7.8240 - 6 -7.8240 - 7 -7.8240 - 8 -1.5357 - 9 -0.9477 - 10 -0.9254 - 11 -0.6619 - 12 -0.6548 - 13 -0.6206 - 14 -0.5065 - 15 -0.5042 - 16 -0.3625 - 17 -0.3624 - 18 -0.3590 - 19 0.3026 - 20 0.3498 - 21 0.3643 - 22 0.3819 - 23 0.7442 - 24 0.8669 - 25 0.8730 - 26 0.8831 - 27 0.9557 - 28 0.9591 + 1 -104.0514 + 2 -25.8252 + 3 -11.0974 + 4 -10.4547 + 5 -7.9192 + 6 -7.9138 + 7 -7.9137 + 8 -1.2787 + 9 -1.1768 + 10 -0.8693 + 11 -0.6638 + 12 -0.6284 + 13 -0.5045 + 14 -0.4222 + 15 -0.4132 + 16 -0.3669 + 17 -0.3642 + 18 -0.2877 + 19 0.2976 + 20 0.3375 + 21 0.3863 + 22 0.5146 + 23 0.7679 + 24 0.8258 + 25 0.8356 + 26 0.8727 + 27 0.9379 + 28 1.0379 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.477122D-01 - MO Center= 1.9D-01, -8.9D-01, 1.3D-01, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-1.278719D+00 + MO Center= -1.2D-03, 2.2D+00, 7.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.465715 6 Cl s 30 0.462181 6 Cl s - 26 -0.386609 6 Cl s 6 0.303649 1 C s + 15 0.783637 2 F s 10 -0.242878 2 F s + 11 0.222008 2 F s - Vector 10 Occ=2.000000D+00 E=-9.253818D-01 - MO Center= 1.1D-02, 3.6D-01, 8.0D-02, r^2= 3.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.176802D+00 + MO Center= 9.1D-02, -1.2D-01, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.484590 1 C s 34 -0.320907 6 Cl s - 30 -0.305442 6 Cl s 26 0.258552 6 Cl s - 15 -0.238588 2 F s 2 0.178130 1 C s - 1 -0.167989 1 C s + 30 0.448385 6 Cl s 6 0.432032 1 C s + 26 -0.356746 6 Cl s 34 0.277384 6 Cl s + 15 -0.175432 2 F s - Vector 11 Occ=2.000000D+00 E=-6.618709D-01 - MO Center= -1.7D-01, 1.9D+00, 1.5D-01, r^2= 1.3D+00 + Vector 10 Occ=2.000000D+00 E=-8.693356D-01 + MO Center= 1.7D-03, 2.1D-02, 1.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.328074 2 F pz 14 0.305073 2 F pz - 16 0.237558 2 F px 5 0.220413 1 C pz - 12 0.220545 2 F px 9 0.208155 1 C pz + 6 0.569428 1 C s 34 -0.477770 6 Cl s + 30 -0.370220 6 Cl s 26 0.299999 6 Cl s + 1 -0.166862 1 C s 2 0.156884 1 C s - Vector 12 Occ=2.000000D+00 E=-6.547509D-01 - MO Center= -2.0D-01, 2.0D+00, 5.4D-02, r^2= 1.3D+00 + Vector 11 Occ=2.000000D+00 E=-6.638419D-01 + MO Center= -2.0D-01, 3.7D-01, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.349028 2 F px 12 0.323924 2 F px - 18 -0.238832 2 F pz 14 -0.221450 2 F pz - 7 0.213311 1 C px 3 0.210101 1 C px + 3 0.285564 1 C px 7 0.237832 1 C px + 5 -0.230251 1 C pz 21 0.218627 4 H s + 9 -0.196604 1 C pz 23 -0.197139 5 H s + 31 0.152580 6 Cl px - Vector 13 Occ=2.000000D+00 E=-6.206044D-01 - MO Center= -1.8D-01, 2.1D+00, 1.6D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-6.284331D-01 + MO Center= -1.3D-01, 6.0D-01, -4.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.476009 2 F py 13 0.401804 2 F py - 4 -0.269316 1 C py 15 0.150285 2 F s + 5 0.224484 1 C pz 19 0.211227 3 H s + 4 0.192822 1 C py 9 0.187738 1 C pz + 3 0.183113 1 C px 8 0.158971 1 C py + 15 -0.154483 2 F s 7 0.153410 1 C px - Vector 14 Occ=2.000000D+00 E=-5.064791D-01 - MO Center= -1.6D-01, 1.7D+00, 2.6D-01, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-5.044808D-01 + MO Center= 1.1D-01, -1.4D-01, 1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.335681 2 F px 18 0.290997 2 F pz - 12 0.281975 2 F px 14 0.244907 2 F pz - 3 -0.228146 1 C px 19 -0.220062 3 H s - 20 -0.215183 3 H s 5 -0.199997 1 C pz - 24 0.174256 5 H s 23 0.162119 5 H s + 32 0.410801 6 Cl py 36 0.251768 6 Cl py + 34 -0.232168 6 Cl s 4 -0.218067 1 C py + 33 -0.212460 6 Cl pz 8 -0.192336 1 C py + 28 -0.190592 6 Cl py 31 -0.156649 6 Cl px - Vector 15 Occ=2.000000D+00 E=-5.041907D-01 - MO Center= -1.4D-01, 1.7D+00, -8.0D-02, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.221652D-01 + MO Center= 2.4D-01, -8.9D-02, 4.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.321547 2 F pz 16 -0.281434 2 F px - 14 0.269753 2 F pz 22 0.242591 4 H s - 12 -0.235870 2 F px 5 -0.227410 1 C pz - 21 0.223581 4 H s 3 0.201366 1 C px - 24 -0.169510 5 H s 23 -0.157550 5 H s + 33 0.439511 6 Cl pz 37 0.405242 6 Cl pz + 32 0.251047 6 Cl py 36 0.249414 6 Cl py + 17 0.213675 2 F py 29 -0.202916 6 Cl pz + 13 0.179830 2 F py - Vector 16 Occ=2.000000D+00 E=-3.625115D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.132119D-01 + MO Center= 2.4D-01, -5.5D-01, 2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.564065 6 Cl pz 33 0.533874 6 Cl pz - 29 -0.255554 6 Cl pz + 31 0.510566 6 Cl px 35 0.487247 6 Cl px + 33 -0.239148 6 Cl pz 27 -0.235651 6 Cl px + 37 -0.230944 6 Cl pz - Vector 17 Occ=2.000000D+00 E=-3.623584D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.668872D-01 + MO Center= -4.2D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.565897 6 Cl px 31 0.535964 6 Cl px - 27 -0.256516 6 Cl px + 18 0.429770 2 F pz 16 -0.380594 2 F px + 14 0.340068 2 F pz 12 -0.301737 2 F px + 17 -0.279695 2 F py 13 -0.222306 2 F py - Vector 18 Occ=2.000000D+00 E=-3.590136D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 + Vector 17 Occ=2.000000D+00 E=-3.642091D-01 + MO Center= -1.0D-04, 2.2D+00, 8.1D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.574561 6 Cl py 32 0.551655 6 Cl py - 28 -0.263202 6 Cl py + 16 0.499472 2 F px 12 0.399292 2 F px + 18 0.332160 2 F pz 20 0.296061 3 H s + 14 0.258893 2 F pz 6 -0.185633 1 C s + 17 -0.169801 2 F py - Vector 19 Occ=0.000000D+00 E= 3.026296D-01 - MO Center= -5.9D-02, 9.8D-01, 6.0D-02, r^2= 2.9D+00 + Vector 18 Occ=2.000000D+00 E=-2.877491D-01 + MO Center= 4.1D-03, 1.4D+00, 4.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.868307 1 C s 20 -1.111358 3 H s - 22 -0.991997 4 H s 24 -0.978680 5 H s - 8 -0.895823 1 C py 15 0.271132 2 F s - 4 -0.210805 1 C py + 17 0.444382 2 F py 6 0.363495 1 C s + 13 0.348229 2 F py 18 0.285258 2 F pz + 36 -0.249022 6 Cl py 9 0.238162 1 C pz + 14 0.223258 2 F pz 32 -0.223091 6 Cl py + 4 0.219930 1 C py 8 0.211090 1 C py - Vector 20 Occ=0.000000D+00 E= 3.498323D-01 - MO Center= -1.5D-01, 1.1D+00, -2.6D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 2.975561D-01 + MO Center= -4.6D-02, -7.2D-02, -8.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.049987 4 H s 6 1.036848 1 C s - 9 -0.846382 1 C pz 24 -0.837545 5 H s - 20 0.810211 3 H s 7 -0.444010 1 C px - 15 -0.434761 2 F s 8 0.430199 1 C py - 17 0.358061 2 F py 5 -0.185814 1 C pz + 6 2.155971 1 C s 34 -1.183792 6 Cl s + 8 -1.047508 1 C py 36 -1.014509 6 Cl py + 24 -0.652931 5 H s 37 0.644907 6 Cl pz + 22 -0.536192 4 H s 35 0.485400 6 Cl px + 9 0.378731 1 C pz 4 -0.265263 1 C py - Vector 21 Occ=0.000000D+00 E= 3.643448D-01 - MO Center= -4.1D-01, 8.5D-01, -3.4D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 3.375368D-01 + MO Center= -2.9D-01, 4.4D-01, -6.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.549728 5 H s 22 -1.401871 4 H s - 7 1.211126 1 C px 9 -0.643439 1 C pz - 3 0.283026 1 C px 5 -0.152052 1 C pz - 16 -0.151578 2 F px + 6 1.553591 1 C s 22 -1.358899 4 H s + 24 -1.207490 5 H s 9 -0.737382 1 C pz + 7 -0.465151 1 C px 36 0.389380 6 Cl py + 8 0.362989 1 C py 34 0.284653 6 Cl s + 30 0.267318 6 Cl s 5 -0.166671 1 C pz - Vector 22 Occ=0.000000D+00 E= 3.819463D-01 - MO Center= 2.5D-01, 1.1D+00, 6.2D-01, r^2= 2.2D+00 + Vector 21 Occ=0.000000D+00 E= 3.862985D-01 + MO Center= -5.7D-01, 3.8D-01, -7.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.581428 3 H s 9 -0.938963 1 C pz - 6 -0.897215 1 C s 8 -0.555816 1 C py - 7 -0.502461 1 C px 15 0.498318 2 F s - 24 -0.405462 5 H s 17 -0.393345 2 F py - 22 -0.356089 4 H s 5 -0.206840 1 C pz + 24 2.105566 5 H s 22 -1.912620 4 H s + 7 1.555107 1 C px 9 -1.194293 1 C pz + 6 -0.285272 1 C s 20 0.217244 3 H s + 3 0.209781 1 C px - Vector 23 Occ=0.000000D+00 E= 7.441990D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.9D+00 + Vector 22 Occ=0.000000D+00 E= 5.146222D-01 + MO Center= 1.7D-01, 7.3D-01, 2.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.743217 6 Cl s 34 -1.607794 6 Cl s - 26 -0.416122 6 Cl s 6 -0.402880 1 C s - 4 -0.263555 1 C py 32 -0.197544 6 Cl py - 20 0.190681 3 H s 36 0.177642 6 Cl py - 8 0.150644 1 C py + 20 2.854801 3 H s 6 -1.738365 1 C s + 9 -1.215047 1 C pz 8 -0.909652 1 C py + 7 -0.832090 1 C px 34 0.600056 6 Cl s + 15 -0.555356 2 F s 30 -0.532987 6 Cl s + 24 -0.461585 5 H s 17 0.325879 2 F py - Vector 24 Occ=0.000000D+00 E= 8.668831D-01 - MO Center= 2.6D-01, -1.4D+00, 1.7D-01, r^2= 2.9D+00 + Vector 23 Occ=0.000000D+00 E= 7.679446D-01 + MO Center= 4.5D-01, -1.2D+00, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.864676 6 Cl px 35 -0.798068 6 Cl px - 33 -0.763893 6 Cl pz 37 0.704825 6 Cl pz - 7 -0.401795 1 C px 9 0.353021 1 C pz - 27 -0.251408 6 Cl px 21 0.250128 4 H s - 29 0.222122 6 Cl pz 23 -0.186073 5 H s + 34 -1.381727 6 Cl s 30 1.267877 6 Cl s + 32 -0.793261 6 Cl py 36 0.613216 6 Cl py + 8 -0.429192 1 C py 20 0.429870 3 H s + 6 -0.397400 1 C s 26 -0.284637 6 Cl s + 31 0.256611 6 Cl px 33 0.253330 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.729876D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.9D+00 + Vector 24 Occ=0.000000D+00 E= 8.258316D-01 + MO Center= 2.3D-01, -7.9D-01, 2.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.838452 6 Cl pz 31 0.783272 6 Cl px - 37 -0.777650 6 Cl pz 35 -0.725031 6 Cl px - 9 -0.358792 1 C pz 7 -0.309564 1 C px - 29 -0.243458 6 Cl pz 27 -0.227530 6 Cl px - 32 -0.228126 6 Cl py 23 -0.198230 5 H s + 37 -1.042375 6 Cl pz 33 0.969654 6 Cl pz + 35 -0.659297 6 Cl px 31 0.605411 6 Cl px + 34 0.544042 6 Cl s 30 -0.344079 6 Cl s + 32 0.322340 6 Cl py 29 -0.274130 6 Cl pz + 6 -0.193894 1 C s 24 -0.194211 5 H s - Vector 26 Occ=0.000000D+00 E= 8.831105D-01 - MO Center= 1.9D-01, -9.9D-01, 1.2D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 8.355599D-01 + MO Center= 3.7D-01, -7.9D-01, 3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.006232 6 Cl py 36 -0.905973 6 Cl py - 4 -0.491250 1 C py 8 0.370203 1 C py - 6 -0.334809 1 C s 33 0.316457 6 Cl pz - 37 -0.298871 6 Cl pz 28 -0.293910 6 Cl py - 20 0.242153 3 H s 19 0.197005 3 H s + 35 -1.057865 6 Cl px 31 1.017401 6 Cl px + 37 0.721591 6 Cl pz 33 -0.680297 6 Cl pz + 24 -0.289189 5 H s 27 -0.288424 6 Cl px + 22 0.265725 4 H s 29 0.192282 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.556914D-01 - MO Center= -1.4D-01, 1.0D+00, -7.9D-02, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.726518D-01 + MO Center= -3.4D-01, 1.5D-01, -4.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.190498 1 C pz 7 0.796877 1 C px - 5 -0.630463 1 C pz 19 -0.520897 3 H s - 3 -0.422978 1 C px 33 0.311396 6 Cl pz - 37 -0.312515 6 Cl pz 23 0.302469 5 H s - 21 0.243292 4 H s 31 0.193693 6 Cl px + 34 1.457651 6 Cl s 30 -1.071652 6 Cl s + 36 0.741977 6 Cl py 8 0.661849 1 C py + 20 -0.608488 3 H s 7 0.577052 1 C px + 9 0.549773 1 C pz 35 -0.495650 6 Cl px + 37 -0.486237 6 Cl pz 23 0.436086 5 H s - Vector 28 Occ=0.000000D+00 E= 9.590986D-01 - MO Center= -3.8D-02, 8.9D-01, 1.6D-01, r^2= 3.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.379269D-01 + MO Center= 3.3D-01, 3.6D-01, 2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.109066 1 C px 9 -0.739090 1 C pz - 3 -0.609988 1 C px 21 -0.473316 4 H s - 23 0.440095 5 H s 5 0.409953 1 C pz - 31 0.362690 6 Cl px 35 -0.364424 6 Cl px - 33 -0.251868 6 Cl pz 37 0.252751 6 Cl pz + 20 1.618732 3 H s 34 -1.521439 6 Cl s + 36 -1.286597 6 Cl py 30 0.992644 6 Cl s + 7 0.758429 1 C px 32 0.650352 6 Cl py + 15 -0.417486 2 F s 19 -0.374420 3 H s + 3 -0.362646 1 C px 24 0.332013 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.037924D+00 + MO Center= -4.5D-02, 6.0D-01, -2.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.306530 1 C pz 7 -1.047194 1 C px + 34 -0.975193 6 Cl s 8 -0.946744 1 C py + 36 -0.688218 6 Cl py 20 0.640968 3 H s + 5 -0.625123 1 C pz 22 0.620605 4 H s + 21 0.555112 4 H s 4 0.502099 1 C py center of mass -------------- - x = 0.13737993 y = 0.10821739 z = 0.26512436 + x = 0.21477852 y = 0.70231001 z = 0.64405824 moments of inertia (a.u.) ------------------ - 952.523070787852 119.262388336676 -0.892289805282 - 119.262388336676 27.493394445658 3.060282851319 - -0.892289805282 3.060282851319 966.805406434952 + 469.501619700956 50.173815359821 -9.884268847960 + 50.173815359821 67.576108091674 -52.395161943498 + -9.884268847960 -52.395161943498 440.188461892493 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.03 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.49 0.31 - 5 H 1 0.79 0.49 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 + 1 C 6 7.01 1.99 0.38 1.80 1.25 1.59 + 2 F 9 9.80 1.98 0.42 2.49 1.56 3.35 + 3 H 1 0.54 0.48 0.06 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.74 0.53 0.22 + 6 Cl 17 17.14 2.00 1.96 5.91 1.10 3.09 0.86 2.22 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -165441,19 +109285,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.502730 0.000000 4.431530 - 1 0 1 0 2.236474 0.000000 5.351455 - 1 0 0 1 -0.425392 0.000000 8.824338 + 1 1 0 0 -0.334864 0.000000 6.373304 + 1 0 1 0 -2.621026 0.000000 24.658310 + 1 0 0 1 -1.618512 0.000000 20.079818 - 2 2 0 0 -20.556210 0.000000 13.573406 - 2 1 1 0 2.775162 0.000000 -57.107982 - 2 1 0 1 -0.076360 0.000000 1.744925 - 2 0 2 0 -40.218931 0.000000 459.477503 - 2 0 1 1 0.399387 0.000000 -0.986421 - 2 0 0 2 -20.251234 0.000000 8.388842 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.295395 0.000000 13.571726 + 2 1 1 0 0.646600 0.000000 -19.778079 + 2 1 0 1 -0.830993 0.000000 9.223077 + 2 0 2 0 -36.571249 0.000000 219.946653 + 2 0 1 1 -4.971782 0.000000 38.220261 + 2 0 0 2 -21.754425 0.000000 39.892696 NWChem Gradients Module ----------------------- @@ -165470,42 +109311,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.229232 2.294310 0.055053 -0.003770 -0.003166 -0.004477 - 2 F -0.430396 4.963733 0.362112 0.006973 -0.000770 0.011366 - 3 H 0.824532 1.718992 1.680272 -0.000431 0.011919 0.000234 - 4 H 0.769349 1.804383 -1.662936 -0.001671 -0.008553 -0.004037 - 5 H -2.063669 1.401638 -0.000717 -0.000397 -0.006490 -0.003513 - 6 Cl 0.597075 -3.412531 0.306964 -0.000703 0.007060 0.000427 + 1 C -0.484917 1.033598 -0.716551 -0.005137 0.033155 0.094627 + 2 F -0.007946 4.367820 1.572055 -0.005474 -0.082187 -0.055200 + 3 H 0.232478 2.095797 0.535808 -0.032139 -0.123750 -0.045108 + 4 H 0.517149 0.977966 -2.322889 0.003573 -0.021644 0.078684 + 5 H -2.223118 0.773196 -0.235299 0.124472 -0.019649 0.021210 + 6 Cl 0.636930 -1.452977 0.720765 -0.085296 0.214075 -0.094212 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.36 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.36 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 2 - neb: final energy -595.75988275937630 + neb: final energy -595.48982189307287 neb: running bead 3 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60797400 1.01070080 -1.18003947 2.000 + 2 0.46393820 4.74331867 2.73554203 1.720 + 3 -0.16317367 2.62121661 -0.08888835 1.300 + 4 0.81584918 0.94679562 -2.52545923 1.300 + 5 -2.26836081 0.70990084 -0.13639160 1.300 + 6 0.76280521 -1.82193124 1.21001455 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.612 angstrom**2 + molecular volume = 65.229 angstrom**3 + G(cav/disp) = 1.388 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -165514,31 +109381,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.19638052 2.24710406 0.09537107 2.000 - 2 -0.12732526 4.94560206 0.88928659 1.720 - 3 0.83596231 1.66987312 1.69242536 1.300 - 4 0.75326064 1.83164011 -1.69300613 1.300 - 5 -2.09307416 1.42835288 -0.01620029 1.300 - 6 0.61882083 -3.16583789 0.34795730 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 17, 165 ) 165 - 2 ( 24, 365 ) 365 - 3 ( 10, 119 ) 119 - 4 ( 9, 148 ) 148 - 5 ( 14, 145 ) 145 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 89.173 angstrom**2 - molecular volume = 54.969 angstrom**3 - G(cav/disp) = 1.306 kcal/mol ...... end of -cosmo- initialization ...... @@ -165574,7 +109416,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 362.6s + Forming initial guess at 365.5s Loading old vectors from job with title : @@ -165582,7 +109424,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 362.6s + Starting SCF solution at 365.5s @@ -165595,289 +109437,279 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.900D+04 #integrals = 1.736D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.7429872028 1.50D-02 3.90D-03 355.9 - 2 -595.7430048621 1.53D-04 6.25D-05 355.9 - 3 -595.7430050055 1.40D-05 5.83D-06 356.0 - 4 -595.7430051439 1.45D-06 5.35D-07 356.1 - 5 -595.7430050580 9.16D-07 3.97D-07 356.1 + 1 -595.5831770102 6.23D-02 1.68D-02 365.5 + 2 -595.5835582016 4.19D-03 2.05D-03 365.6 + 3 -595.5835625298 5.51D-04 4.48D-04 365.8 + 4 -595.5835626287 1.29D-04 1.06D-04 366.1 + 5 -595.5835626341 3.05D-05 2.51D-05 366.3 + 6 -595.5835626369 7.20D-06 5.91D-06 366.5 + 7 -595.5835626275 1.70D-06 1.39D-06 366.6 + 8 -595.5835626356 3.95D-07 3.25D-07 366.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.7430050580 - (electrostatic) solvation energy = 595.7430050580 (******** kcal/mol) + sol phase energy = -595.5835626356 + (electrostatic) solvation energy = 595.5835626356 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.743005057997 - One-electron energy = -1005.527468756384 - Two-electron energy = 320.293325829441 - Nuclear repulsion energy = 82.888940949666 - COSMO energy = 6.602196919279 + Total SCF energy = -595.583562635614 + One-electron energy = -1011.005309509774 + Two-electron energy = 323.425202377794 + Nuclear repulsion energy = 85.118284633642 + COSMO energy = 6.878259862724 - Time for solution = 0.4s + Time for solution = 1.3s Final eigenvalues ----------------- 1 - 1 -103.9718 - 2 -26.0926 - 3 -11.2238 - 4 -10.3608 - 5 -7.8237 - 6 -7.8236 - 7 -7.8236 - 8 -1.5076 - 9 -0.9509 - 10 -0.9201 - 11 -0.6549 - 12 -0.6331 - 13 -0.5929 - 14 -0.5049 - 15 -0.5038 - 16 -0.3627 - 17 -0.3625 - 18 -0.3571 - 19 0.2952 - 20 0.3177 - 21 0.3597 - 22 0.3906 - 23 0.7451 - 24 0.8644 - 25 0.8757 - 26 0.9007 - 27 0.9585 - 28 0.9687 + 1 -104.0587 + 2 -25.8097 + 3 -11.2295 + 4 -10.4502 + 5 -7.9138 + 6 -7.9112 + 7 -7.9110 + 8 -1.2362 + 9 -1.0688 + 10 -0.9332 + 11 -0.6886 + 12 -0.5574 + 13 -0.4456 + 14 -0.4260 + 15 -0.4160 + 16 -0.3466 + 17 -0.3461 + 18 -0.3288 + 19 0.1234 + 20 0.2559 + 21 0.3848 + 22 0.4279 + 23 0.7309 + 24 0.8109 + 25 0.8417 + 26 0.8805 + 27 0.9272 + 28 1.0487 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 9 Occ=2.000000D+00 E=-9.509104D-01 - MO Center= 2.1D-01, -8.2D-01, 1.6D-01, r^2= 2.6D+00 + Vector 8 Occ=2.000000D+00 E=-1.236157D+00 + MO Center= 2.4D-01, 2.5D+00, 1.4D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.463243 6 Cl s 34 0.465225 6 Cl s - 26 -0.387341 6 Cl s 6 0.302135 1 C s + 15 0.827870 2 F s 10 -0.253116 2 F s + 11 0.229455 2 F s - Vector 10 Occ=2.000000D+00 E=-9.200906D-01 - MO Center= 3.8D-02, 3.7D-01, 1.2D-01, r^2= 3.1D+00 + Vector 9 Occ=2.000000D+00 E=-1.068782D+00 + MO Center= 1.4D-01, -4.1D-01, 2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.494766 1 C s 34 -0.323023 6 Cl s - 30 -0.302568 6 Cl s 26 0.257203 6 Cl s - 15 -0.223740 2 F s 2 0.180084 1 C s - 1 -0.170317 1 C s + 30 0.466981 6 Cl s 34 0.390488 6 Cl s + 26 -0.375130 6 Cl s 6 0.367362 1 C s - Vector 11 Occ=2.000000D+00 E=-6.548986D-01 - MO Center= -7.9D-02, 1.8D+00, 2.5D-01, r^2= 1.4D+00 + Vector 10 Occ=2.000000D+00 E=-9.332211D-01 + MO Center= -4.8D-02, 1.2D-01, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.252699 2 F pz 5 0.251025 1 C pz - 14 0.235451 2 F pz 17 -0.218332 2 F py - 9 0.211804 1 C pz 13 -0.194937 2 F py - 16 0.183738 2 F px 12 0.169914 2 F px - 19 0.155164 3 H s + 6 0.534727 1 C s 34 -0.373644 6 Cl s + 30 -0.338168 6 Cl s 26 0.281170 6 Cl s + 2 0.180763 1 C s 1 -0.174404 1 C s - Vector 12 Occ=2.000000D+00 E=-6.330917D-01 - MO Center= -1.2D-01, 1.9D+00, 2.0D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-6.885559D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.356884 2 F px 12 0.328385 2 F px - 7 0.232197 1 C px 3 0.223264 1 C px - 18 -0.209928 2 F pz 14 -0.193238 2 F pz + 3 0.308705 1 C px 7 0.277467 1 C px + 5 -0.257129 1 C pz 21 0.236709 4 H s + 9 -0.233329 1 C pz 23 -0.203556 5 H s - Vector 13 Occ=2.000000D+00 E=-5.929309D-01 - MO Center= -5.7D-02, 2.2D+00, 3.7D-01, r^2= 1.4D+00 + Vector 12 Occ=2.000000D+00 E=-5.574201D-01 + MO Center= -2.1D-01, 5.4D-01, -2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.389033 2 F py 13 0.324737 2 F py - 18 0.302116 2 F pz 14 0.260640 2 F pz - 4 -0.245235 1 C py 8 -0.162431 1 C py + 4 0.313474 1 C py 8 0.271560 1 C py + 19 0.235297 3 H s 20 0.180369 3 H s + 5 0.171503 1 C pz - Vector 14 Occ=2.000000D+00 E=-5.049019D-01 - MO Center= -2.0D-01, 1.7D+00, 1.1D-01, r^2= 1.7D+00 + Vector 13 Occ=2.000000D+00 E=-4.456248D-01 + MO Center= 2.2D-01, -6.5D-01, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.418539 2 F px 12 0.352816 2 F px - 3 -0.279956 1 C px 24 0.231971 5 H s - 23 0.207550 5 H s 22 -0.190861 4 H s - 21 -0.170716 4 H s + 32 0.464792 6 Cl py 36 0.415082 6 Cl py + 28 -0.219628 6 Cl py 33 -0.211374 6 Cl pz + 37 -0.179759 6 Cl pz 9 0.163480 1 C pz - Vector 15 Occ=2.000000D+00 E=-5.037981D-01 - MO Center= 4.7D-02, 1.8D+00, 3.5D-01, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-4.260487D-01 + MO Center= 3.9D-01, -9.3D-01, 6.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.374744 2 F pz 14 0.318092 2 F pz - 5 -0.263604 1 C pz 17 -0.242649 2 F py - 19 -0.217641 3 H s 13 -0.200561 2 F py - 20 -0.179283 3 H s 9 -0.153189 1 C pz + 33 -0.392656 6 Cl pz 31 0.388543 6 Cl px + 35 0.367580 6 Cl px 37 -0.368826 6 Cl pz + 32 -0.190214 6 Cl py 29 0.183124 6 Cl pz + 27 -0.181306 6 Cl px 36 -0.181017 6 Cl py - Vector 16 Occ=2.000000D+00 E=-3.626710D-01 - MO Center= 3.3D-01, -1.7D+00, 1.8D-01, r^2= 1.3D+00 + Vector 15 Occ=2.000000D+00 E=-4.160395D-01 + MO Center= 3.0D-01, -6.9D-01, 5.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.547148 6 Cl pz 33 0.517556 6 Cl pz - 29 -0.247782 6 Cl pz 35 0.183276 6 Cl px - 31 0.173481 6 Cl px + 31 0.414419 6 Cl px 35 0.391913 6 Cl px + 33 0.304612 6 Cl pz 37 0.283406 6 Cl pz + 32 0.201984 6 Cl py 27 -0.193205 6 Cl px + 36 0.192681 6 Cl py - Vector 17 Occ=2.000000D+00 E=-3.624773D-01 - MO Center= 3.2D-01, -1.7D+00, 1.8D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.466036D-01 + MO Center= 2.5D-01, 2.5D+00, 1.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.552332 6 Cl px 31 0.522479 6 Cl px - 27 -0.250116 6 Cl px 37 -0.179581 6 Cl pz - 33 -0.169771 6 Cl pz + 16 0.615115 2 F px 12 0.487412 2 F px + 18 -0.175465 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.571091D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.6D+00 + Vector 17 Occ=2.000000D+00 E=-3.460750D-01 + MO Center= 2.5D-01, 2.5D+00, 1.4D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.572250 6 Cl py 32 0.547276 6 Cl py - 28 -0.261119 6 Cl py + 17 0.528556 2 F py 13 0.418512 2 F py + 18 -0.328049 2 F pz 14 -0.260550 2 F pz + 16 -0.164657 2 F px - Vector 19 Occ=0.000000D+00 E= 2.951917D-01 - MO Center= 1.6D-02, 1.2D+00, 2.7D-01, r^2= 2.4D+00 + Vector 18 Occ=2.000000D+00 E=-3.288440D-01 + MO Center= 2.0D-01, 2.3D+00, 1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.200391 1 C s 20 -1.175659 3 H s - 8 -0.969460 1 C py 24 -0.537587 5 H s - 22 -0.507710 4 H s 15 0.401656 2 F s - 4 -0.301827 1 C py 17 -0.296012 2 F py - 7 0.235857 1 C px 9 0.190006 1 C pz + 18 0.482452 2 F pz 14 0.390774 2 F pz + 17 0.331593 2 F py 20 -0.323737 3 H s + 6 0.285809 1 C s 13 0.269821 2 F py + 8 0.210934 1 C py - Vector 20 Occ=0.000000D+00 E= 3.176536D-01 - MO Center= -3.3D-01, 9.5D-01, -4.1D-01, r^2= 2.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.234346D-01 + MO Center= -1.6D-01, 1.9D-01, -3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.780842 1 C s 22 -1.198403 4 H s - 24 -1.174197 5 H s 9 -0.559253 1 C pz - 7 -0.326669 1 C px 17 0.257217 2 F py - 15 -0.255121 2 F s 30 0.177887 6 Cl s - 1 -0.158517 1 C s 18 0.158856 2 F pz + 9 -0.564867 1 C pz 8 0.514183 1 C py + 36 0.449935 6 Cl py 7 -0.408946 1 C px + 37 -0.367341 6 Cl pz 34 0.318100 6 Cl s + 6 -0.302713 1 C s 4 0.241676 1 C py + 5 -0.233961 1 C pz 32 0.218345 6 Cl py - Vector 21 Occ=0.000000D+00 E= 3.596877D-01 - MO Center= -3.4D-01, 8.8D-01, -3.9D-01, r^2= 2.6D+00 + Vector 20 Occ=0.000000D+00 E= 2.559226D-01 + MO Center= -4.3D-01, 3.9D-01, -6.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.450844 5 H s 22 1.430159 4 H s - 7 -1.163867 1 C px 9 0.655043 1 C pz - 3 -0.280860 1 C px 5 0.159512 1 C pz - 8 -0.154305 1 C py + 6 1.762846 1 C s 24 -1.207340 5 H s + 22 -1.115085 4 H s 8 -0.334581 1 C py - Vector 22 Occ=0.000000D+00 E= 3.906492D-01 - MO Center= 3.0D-01, 9.8D-01, 6.8D-01, r^2= 2.3D+00 + Vector 21 Occ=0.000000D+00 E= 3.848160D-01 + MO Center= -3.3D-01, 3.7D-01, -8.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.829737 3 H s 9 -1.173837 1 C pz - 6 -0.793097 1 C s 7 -0.618742 1 C px - 22 -0.553180 4 H s 24 -0.511431 5 H s - 15 0.397560 2 F s 8 -0.372439 1 C py - 17 -0.334655 2 F py 5 -0.242850 1 C pz + 22 2.083375 4 H s 24 -1.953684 5 H s + 7 -1.517074 1 C px 9 1.190686 1 C pz + 3 -0.249308 1 C px 5 0.182152 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.450775D-01 - MO Center= 3.1D-01, -1.6D+00, 1.6D-01, r^2= 2.7D+00 + Vector 22 Occ=0.000000D+00 E= 4.279186D-01 + MO Center= -1.1D-01, 1.2D+00, -1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.735732 6 Cl s 34 -1.596649 6 Cl s - 26 -0.415301 6 Cl s 6 -0.358263 1 C s - 4 -0.256127 1 C py 32 -0.236803 6 Cl py - 36 0.219284 6 Cl py 20 0.208496 3 H s - 8 0.168948 1 C py + 20 2.045150 3 H s 6 -1.479406 1 C s + 8 -0.938128 1 C py 9 -0.673537 1 C pz + 7 -0.257197 1 C px 30 -0.236633 6 Cl s + 15 -0.232948 2 F s 18 0.227310 2 F pz + 4 -0.215187 1 C py 34 0.188848 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.644168D-01 - MO Center= 2.7D-01, -1.3D+00, 1.9D-01, r^2= 2.9D+00 + Vector 23 Occ=0.000000D+00 E= 7.308689D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.929286 6 Cl px 35 -0.853228 6 Cl px - 33 -0.666083 6 Cl pz 37 0.611609 6 Cl pz - 7 -0.428594 1 C px 9 0.321633 1 C pz - 27 -0.270537 6 Cl px 21 0.248013 4 H s - 23 -0.214525 5 H s 29 0.193913 6 Cl pz + 30 1.655870 6 Cl s 34 -1.592348 6 Cl s + 32 -0.399011 6 Cl py 26 -0.381125 6 Cl s + 36 0.314870 6 Cl py 20 0.291154 3 H s + 33 0.249574 6 Cl pz 6 -0.221652 1 C s + 31 0.211276 6 Cl px 37 -0.194856 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.757040D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.108816D-01 + MO Center= 2.5D-01, -6.2D-01, 3.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.943833 6 Cl pz 37 -0.877367 6 Cl pz - 31 0.696377 6 Cl px 35 -0.645712 6 Cl px - 9 -0.475395 1 C pz 7 -0.318626 1 C px - 29 -0.273922 6 Cl pz 20 0.251634 3 H s - 27 -0.202196 6 Cl px 19 0.184668 3 H s + 33 0.767623 6 Cl pz 37 -0.707128 6 Cl pz + 32 0.637045 6 Cl py 36 -0.563818 6 Cl py + 31 0.433637 6 Cl px 35 -0.389949 6 Cl px + 19 0.243373 3 H s 5 0.234360 1 C pz + 9 -0.235406 1 C pz 29 -0.222496 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 9.007332D-01 - MO Center= 2.1D-01, -9.4D-01, 1.5D-01, r^2= 3.2D+00 + Vector 25 Occ=0.000000D+00 E= 8.417198D-01 + MO Center= 4.1D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.057619 6 Cl py 36 -0.953453 6 Cl py - 4 -0.476184 1 C py 8 0.361737 1 C py - 28 -0.308317 6 Cl py 6 -0.286980 1 C s - 20 0.246261 3 H s 33 0.203275 6 Cl pz - 37 -0.198139 6 Cl pz 19 0.170900 3 H s + 31 1.014432 6 Cl px 35 -0.994903 6 Cl px + 37 0.698506 6 Cl pz 33 -0.683471 6 Cl pz + 24 -0.338084 5 H s 27 -0.289217 6 Cl px + 22 0.211621 4 H s 29 0.194973 6 Cl pz + 36 -0.174699 6 Cl py 32 0.154326 6 Cl py - Vector 27 Occ=0.000000D+00 E= 9.585066D-01 - MO Center= -1.4D-01, 9.8D-01, -6.4D-02, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.805188D-01 + MO Center= 1.3D-01, -3.3D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.279234 1 C pz 7 0.781006 1 C px - 5 -0.649449 1 C pz 19 -0.498390 3 H s - 3 -0.410857 1 C px 37 -0.337401 6 Cl pz - 33 0.330589 6 Cl pz 23 0.282850 5 H s - 21 0.265308 4 H s 20 -0.207139 3 H s + 36 1.186867 6 Cl py 34 1.008539 6 Cl s + 32 -0.896108 6 Cl py 9 -0.724008 1 C pz + 30 -0.709421 6 Cl s 35 -0.489687 6 Cl px + 8 0.485318 1 C py 37 -0.445632 6 Cl pz + 5 0.439987 1 C pz 20 -0.352828 3 H s - Vector 28 Occ=0.000000D+00 E= 9.686924D-01 - MO Center= -4.3D-03, 8.3D-01, 1.6D-01, r^2= 3.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.271584D-01 + MO Center= -2.1D-01, -3.5D-02, -4.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.094046 1 C px 9 -0.669625 1 C pz - 3 -0.624287 1 C px 21 -0.461197 4 H s - 23 0.450505 5 H s 35 -0.412785 6 Cl px - 31 0.401767 6 Cl px 5 0.381329 1 C pz - 37 0.260049 6 Cl pz 33 -0.253720 6 Cl pz + 8 1.074994 1 C py 37 -0.764848 6 Cl pz + 34 0.744880 6 Cl s 4 -0.558454 1 C py + 30 -0.531473 6 Cl s 33 0.525350 6 Cl pz + 35 -0.521941 6 Cl px 19 -0.458323 3 H s + 7 0.399907 1 C px 22 -0.387282 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048719D+00 + MO Center= -3.3D-01, 5.0D-01, -5.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.748329 1 C py 4 0.687332 1 C py + 7 0.565986 1 C px 3 -0.522101 1 C px + 6 -0.521538 1 C s 5 -0.459873 1 C pz + 32 -0.407215 6 Cl py 36 0.369665 6 Cl py + 30 -0.320338 6 Cl s 33 0.310953 6 Cl pz center of mass -------------- - x = 0.23707703 y = 0.22012389 z = 0.43759838 + x = 0.38504434 y = 0.62101714 z = 1.12117972 moments of inertia (a.u.) ------------------ - 892.588208227603 89.581784179468 1.828921402140 - 89.581784179468 27.907425357933 -40.660997881152 - 1.828921402140 -40.660997881152 896.631679431071 + 667.317964187966 31.937199613930 -33.463275257780 + 31.937199613930 154.334908128226 -104.333094933927 + -33.463275257780 -104.333094933927 562.037128516559 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.52 1.04 1.29 - 2 F 9 9.47 1.98 0.44 2.45 1.55 3.04 - 3 H 1 0.76 0.50 0.26 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 + 1 C 6 6.75 1.99 0.39 1.51 1.19 1.67 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.63 0.46 0.17 + 5 H 1 0.61 0.45 0.16 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.63 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -165886,19 +109718,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.627215 0.000000 7.691892 - 1 0 1 0 1.918143 0.000000 9.103665 - 1 0 0 1 -0.677266 0.000000 14.474299 + 1 1 0 0 -1.042302 0.000000 11.879603 + 1 0 1 0 -2.550308 0.000000 22.059155 + 1 0 0 1 -3.427047 0.000000 35.359150 - 2 2 0 0 -20.496724 0.000000 12.534458 - 2 1 1 0 2.199716 0.000000 -41.833490 - 2 1 0 1 -0.080090 0.000000 2.702500 - 2 0 2 0 -39.221360 0.000000 428.994254 - 2 0 1 1 -0.584212 0.000000 21.843590 - 2 0 0 2 -20.440666 0.000000 14.961148 - - - Parallel integral file used 5 records with 0 large values + 2 2 0 0 -19.449000 0.000000 19.884459 + 2 1 1 0 -1.499197 0.000000 -8.773237 + 2 1 0 1 -2.624676 0.000000 29.681290 + 2 0 2 0 -40.894908 0.000000 273.322271 + 2 0 1 1 -10.950738 0.000000 69.425437 + 2 0 0 2 -26.497248 0.000000 106.998418 NWChem Gradients Module ----------------------- @@ -165915,42 +109744,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.196381 2.247104 0.095371 -0.003330 -0.025803 -0.012821 - 2 F -0.127325 4.945602 0.889287 0.017772 0.013177 0.033828 - 3 H 0.835962 1.669873 1.692425 -0.005470 0.032875 -0.001928 - 4 H 0.753261 1.831640 -1.693006 0.000557 -0.016612 -0.012161 - 5 H -2.093074 1.428353 -0.016200 -0.008460 -0.017279 -0.008101 - 6 Cl 0.618821 -3.165838 0.347957 -0.001069 0.013642 0.001183 + 1 C -0.607974 1.010701 -1.180039 -0.028651 -0.014125 -0.081212 + 2 F 0.463938 4.743319 2.735542 0.001416 0.001354 0.007417 + 3 H -0.163174 2.621217 -0.088888 -0.025185 -0.026485 -0.027985 + 4 H 0.815849 0.946796 -2.525459 0.012945 0.020798 0.052909 + 5 H -2.268361 0.709901 -0.136392 0.053904 0.018030 0.050615 + 6 Cl 0.762805 -1.821931 1.210015 -0.014430 0.000430 -0.001744 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 3 - neb: final energy -595.74300505799749 + neb: final energy -595.58356263561416 neb: running bead 4 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58617849 0.97871270 -1.12047442 2.000 + 2 1.08653163 6.07661345 3.34848796 1.720 + 3 -0.27104138 2.76214445 0.09255960 1.300 + 4 0.77563381 0.97213411 -2.67034378 1.300 + 5 -2.64904913 0.68788463 -0.75434671 1.300 + 6 0.98958382 -2.64870653 1.49844037 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.374 angstrom**2 + molecular volume = 71.557 angstrom**3 + G(cav/disp) = 1.447 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -165959,31 +109814,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.17495274 2.00195619 0.07042437 2.000 - 2 0.15200329 5.02364878 1.38109800 1.720 - 3 0.83333059 1.81922668 1.73322816 1.300 - 4 0.77587816 1.78720729 -1.73624683 1.300 - 5 -2.12922562 1.38426711 -0.02363316 1.300 - 6 0.59556299 -3.00357476 0.33130794 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 166 ) 166 - 2 ( 24, 385 ) 385 - 3 ( 8, 105 ) 105 - 4 ( 11, 153 ) 153 - 5 ( 14, 142 ) 142 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 104 - molecular surface = 89.025 angstrom**2 - molecular volume = 54.838 angstrom**3 - G(cav/disp) = 1.305 kcal/mol ...... end of -cosmo- initialization ...... @@ -166019,7 +109849,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 363.5s + Forming initial guess at 367.0s Loading old vectors from job with title : @@ -166027,7 +109857,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 363.5s + Starting SCF solution at 367.0s @@ -166041,286 +109871,276 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.947D+04 #integrals = 1.758D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6891130376 8.72D-03 4.56D-03 356.8 - 2 -595.6891229578 1.49D-04 5.05D-05 356.8 - 3 -595.6891232277 1.23D-05 5.97D-06 356.9 - 4 -595.6891231857 1.82D-06 6.93D-07 357.0 - 5 -595.6891232169 4.24D-07 2.18D-07 357.0 + 1 -595.5747751668 6.16D-02 2.39D-02 367.0 + 2 -595.5750967068 1.85D-03 7.41D-04 367.1 + 3 -595.5750977234 2.66D-04 2.00D-04 367.4 + 4 -595.5750977510 6.10D-05 5.18D-05 367.6 + 5 -595.5750977521 1.55D-05 1.36D-05 367.8 + 6 -595.5750977528 4.10D-06 3.59D-06 368.0 + 7 -595.5750977537 1.09D-06 9.49D-07 368.1 + 8 -595.5750977496 2.88D-07 2.51D-07 368.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6891232169 - (electrostatic) solvation energy = 595.6891232169 (******** kcal/mol) + sol phase energy = -595.5750977496 + (electrostatic) solvation energy = 595.5750977496 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.689123216938 - One-electron energy = -1003.584071897578 - Two-electron energy = 319.582696251166 - Nuclear repulsion energy = 81.716438445916 - COSMO energy = 6.595813983558 + Total SCF energy = -595.575097749613 + One-electron energy = -978.140686519403 + Two-electron energy = 307.161239674666 + Nuclear repulsion energy = 69.074803891259 + COSMO energy = 6.329545203865 - Time for solution = 0.4s + Time for solution = 1.3s Final eigenvalues ----------------- 1 - 1 -103.9773 - 2 -26.0246 - 3 -11.2399 - 4 -10.3665 - 5 -7.8294 - 6 -7.8291 - 7 -7.8291 - 8 -1.4180 - 9 -0.9631 - 10 -0.9205 - 11 -0.6406 - 12 -0.6014 - 13 -0.5073 - 14 -0.4983 - 15 -0.4743 - 16 -0.3673 - 17 -0.3669 - 18 -0.3559 - 19 0.2058 - 20 0.3015 - 21 0.3522 - 22 0.3730 - 23 0.7429 - 24 0.8554 - 25 0.8634 - 26 0.9224 - 27 0.9572 - 28 0.9612 + 1 -104.0506 + 2 -25.7710 + 3 -11.3171 + 4 -10.4383 + 5 -7.9015 + 6 -7.9000 + 7 -7.9000 + 8 -1.2083 + 9 -1.0150 + 10 -0.9547 + 11 -0.6721 + 12 -0.5797 + 13 -0.4214 + 14 -0.4156 + 15 -0.4146 + 16 -0.3186 + 17 -0.3185 + 18 -0.3123 + 19 0.0373 + 20 0.2470 + 21 0.3008 + 22 0.3400 + 23 0.7147 + 24 0.7960 + 25 0.8148 + 26 0.8749 + 27 0.9388 + 28 1.0010 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.418017D+00 - MO Center= 7.6D-02, 2.6D+00, 7.1D-01, r^2= 4.2D-01 + Vector 8 Occ=2.000000D+00 E=-1.208289D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.796631 2 F s 10 -0.249612 2 F s - 11 0.237261 2 F s + 15 0.840086 2 F s 10 -0.254256 2 F s + 11 0.226353 2 F s - Vector 9 Occ=2.000000D+00 E=-9.631156D-01 - MO Center= 1.7D-01, -6.2D-01, 1.3D-01, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.015007D+00 + MO Center= 3.1D-01, -9.1D-01, 4.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.441607 6 Cl s 34 0.433504 6 Cl s - 26 -0.367068 6 Cl s 6 0.343981 1 C s + 30 0.503242 6 Cl s 34 0.457594 6 Cl s + 26 -0.406937 6 Cl s 6 0.300143 1 C s - Vector 10 Occ=2.000000D+00 E=-9.204651D-01 - MO Center= 6.7D-02, 9.5D-02, 1.1D-01, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.547315D-01 + MO Center= -1.3D-01, 1.7D-01, -2.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.486253 1 C s 34 -0.364276 6 Cl s - 30 -0.334730 6 Cl s 26 0.285850 6 Cl s - 2 0.181355 1 C s 1 -0.167793 1 C s - 15 -0.157747 2 F s + 6 0.553495 1 C s 34 -0.291699 6 Cl s + 30 -0.278594 6 Cl s 26 0.233408 6 Cl s + 2 0.204429 1 C s 1 -0.185928 1 C s - Vector 11 Occ=2.000000D+00 E=-6.406442D-01 - MO Center= -5.8D-03, 1.3D+00, 2.5D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-6.720506D-01 + MO Center= -3.2D-01, 4.9D-01, -7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.315191 1 C pz 9 0.232673 1 C pz - 19 0.222301 3 H s 17 -0.207523 2 F py - 13 -0.184003 2 F py 3 0.182947 1 C px + 3 0.344877 1 C px 7 0.283639 1 C px + 21 0.238739 4 H s 5 -0.233227 1 C pz + 23 -0.202729 5 H s 9 -0.189894 1 C pz - Vector 12 Occ=2.000000D+00 E=-6.013995D-01 - MO Center= -1.6D-01, 1.2D+00, -4.0D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-5.797021D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.313455 1 C px 7 0.265078 1 C px - 21 0.204819 4 H s 23 -0.203878 5 H s - 5 -0.185483 1 C pz 16 0.180140 2 F px - 12 0.164674 2 F px 9 -0.157206 1 C pz + 4 0.293486 1 C py 19 0.250909 3 H s + 8 0.247266 1 C py 5 0.237495 1 C pz + 20 0.207577 3 H s 9 0.194415 1 C pz + 3 0.165112 1 C px - Vector 13 Occ=2.000000D+00 E=-5.073386D-01 - MO Center= 6.3D-02, 2.4D+00, 6.3D-01, r^2= 1.2D+00 + Vector 13 Occ=2.000000D+00 E=-4.213509D-01 + MO Center= 3.9D-01, -1.1D+00, 5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.487609 2 F pz 14 0.415143 2 F pz - 16 0.263781 2 F px 12 0.224983 2 F px - 8 -0.163475 1 C py + 32 0.440983 6 Cl py 36 0.428322 6 Cl py + 33 -0.223230 6 Cl pz 37 -0.216818 6 Cl pz + 28 -0.209780 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.983335D-01 - MO Center= 2.7D-02, 2.4D+00, 5.7D-01, r^2= 1.1D+00 + Vector 14 Occ=2.000000D+00 E=-4.155661D-01 + MO Center= 5.2D-01, -1.4D+00, 7.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.500069 2 F px 12 0.425562 2 F px - 18 -0.284281 2 F pz 14 -0.241819 2 F pz + 31 0.475158 6 Cl px 35 0.454093 6 Cl px + 33 -0.332642 6 Cl pz 37 -0.317604 6 Cl pz + 27 -0.222650 6 Cl px 29 0.155855 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.742701D-01 - MO Center= 9.2D-02, 1.9D+00, 5.6D-01, r^2= 2.2D+00 + Vector 15 Occ=2.000000D+00 E=-4.146300D-01 + MO Center= 5.1D-01, -1.4D+00, 7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.477880 2 F py 13 0.397311 2 F py - 8 -0.171270 1 C py 5 0.153870 1 C pz - 4 -0.151937 1 C py 19 0.150874 3 H s + 33 0.390948 6 Cl pz 37 0.373966 6 Cl pz + 32 0.304789 6 Cl py 31 0.298426 6 Cl px + 36 0.289602 6 Cl py 35 0.285495 6 Cl px + 29 -0.183401 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.672634D-01 - MO Center= 3.1D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.186068D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.531109 6 Cl pz 33 0.505226 6 Cl pz - 29 -0.241571 6 Cl pz 35 0.228202 6 Cl px - 31 0.216963 6 Cl px + 16 0.618545 2 F px 12 0.483250 2 F px + 18 -0.150348 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.668527D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.185373D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.533193 6 Cl px 31 0.507597 6 Cl px - 27 -0.242633 6 Cl px 37 -0.223907 6 Cl pz - 33 -0.213120 6 Cl pz + 17 0.461949 2 F py 18 -0.455688 2 F pz + 13 0.360938 2 F py 14 -0.356008 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.559318D-01 - MO Center= 3.0D-01, -1.2D+00, 2.3D-01, r^2= 2.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.122543D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.563546 6 Cl py 32 0.529633 6 Cl py - 28 -0.253092 6 Cl py 17 -0.180522 2 F py + 17 0.430900 2 F py 18 0.430071 2 F pz + 13 0.334656 2 F py 14 0.333856 2 F pz + 20 -0.231364 3 H s 16 0.193317 2 F px + 6 0.169689 1 C s 12 0.150188 2 F px - Vector 19 Occ=0.000000D+00 E= 2.058230D-01 - MO Center= -7.3D-02, 1.3D+00, 1.4D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 3.725959D-02 + MO Center= -1.2D-01, 1.1D-01, -2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.726212 1 C py 4 0.413802 1 C py - 17 0.362595 2 F py 15 -0.317301 2 F s - 20 0.272757 3 H s 13 0.227555 2 F py - 18 0.204703 2 F pz 7 -0.155412 1 C px - 36 0.155707 6 Cl py + 8 0.493012 1 C py 9 -0.416621 1 C pz + 6 -0.328823 1 C s 36 0.301413 6 Cl py + 4 0.283790 1 C py 7 -0.269158 1 C px + 5 -0.238335 1 C pz 37 -0.211075 6 Cl pz + 32 0.209394 6 Cl py 3 -0.153650 1 C px - Vector 20 Occ=0.000000D+00 E= 3.015154D-01 - MO Center= -2.3D-01, 8.3D-01, -2.5D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 2.469921D-01 + MO Center= -5.9D-01, 4.5D-01, -8.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.168851 1 C s 22 -1.215441 4 H s - 24 -1.220713 5 H s 20 -0.755274 3 H s - 8 -0.329587 1 C py 9 -0.260137 1 C pz - 1 -0.162393 1 C s + 6 1.690057 1 C s 24 -1.225089 5 H s + 22 -1.087430 4 H s 9 -0.383183 1 C pz + 7 -0.299459 1 C px 20 -0.158720 3 H s - Vector 21 Occ=0.000000D+00 E= 3.522021D-01 - MO Center= -3.4D-01, 8.5D-01, -4.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.007601D-01 + MO Center= -1.6D-01, 1.3D+00, -2.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.474716 4 H s 24 -1.469663 5 H s - 7 -1.176084 1 C px 9 0.697176 1 C pz - 3 -0.269724 1 C px 5 0.160021 1 C pz - 8 -0.158247 1 C py + 20 1.717149 3 H s 6 -0.953902 1 C s + 8 -0.851518 1 C py 9 -0.526913 1 C pz + 7 -0.321845 1 C px 4 -0.239127 1 C py + 24 -0.210509 5 H s - Vector 22 Occ=0.000000D+00 E= 3.730327D-01 - MO Center= 3.4D-01, 9.3D-01, 7.4D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.400418D-01 + MO Center= -3.9D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.106285 3 H s 9 -1.340623 1 C pz - 7 -0.773741 1 C px 24 -0.708444 5 H s - 22 -0.699576 4 H s 6 -0.560113 1 C s - 5 -0.236999 1 C pz 8 -0.157460 1 C py + 22 1.737690 4 H s 24 -1.507692 5 H s + 7 -1.316085 1 C px 9 0.871062 1 C pz + 3 -0.276775 1 C px 20 -0.223599 3 H s + 5 0.179686 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.429223D-01 - MO Center= 3.3D-01, -1.7D+00, 1.7D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.147035D-01 + MO Center= 5.7D-01, -1.6D+00, 8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.744465 6 Cl s 34 -1.597397 6 Cl s - 26 -0.418544 6 Cl s 6 -0.275453 1 C s - 32 -0.273209 6 Cl py 36 0.262800 6 Cl py - 4 -0.206120 1 C py + 30 1.756396 6 Cl s 34 -1.642278 6 Cl s + 26 -0.412589 6 Cl s 32 -0.246806 6 Cl py + 36 0.214268 6 Cl py 4 -0.171744 1 C py - Vector 24 Occ=0.000000D+00 E= 8.554111D-01 - MO Center= 2.4D-01, -1.0D+00, 1.8D-01, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 7.960467D-01 + MO Center= 2.3D-01, -7.8D-01, 3.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.889439 6 Cl px 35 -0.806317 6 Cl px - 33 -0.648697 6 Cl pz 37 0.588448 6 Cl pz - 7 -0.500447 1 C px 9 0.381114 1 C pz - 21 0.276887 4 H s 27 -0.259610 6 Cl px - 23 -0.241806 5 H s 3 0.224017 1 C px + 33 0.778913 6 Cl pz 37 -0.706580 6 Cl pz + 32 0.521408 6 Cl py 36 -0.461345 6 Cl py + 9 -0.405705 1 C pz 31 0.357004 6 Cl px + 5 0.341778 1 C pz 35 -0.324636 6 Cl px + 8 -0.286532 1 C py 19 0.260335 3 H s - Vector 25 Occ=0.000000D+00 E= 8.634284D-01 - MO Center= 2.2D-01, -1.1D+00, 8.7D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.147599D-01 + MO Center= 4.5D-01, -1.2D+00, 6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.916426 6 Cl pz 37 -0.839742 6 Cl pz - 31 0.652899 6 Cl px 9 -0.633867 1 C pz - 35 -0.598555 6 Cl px 7 -0.437107 1 C px - 20 0.315131 3 H s 29 -0.266817 6 Cl pz - 19 0.258567 3 H s 5 0.210262 1 C pz + 31 1.016310 6 Cl px 35 -0.933929 6 Cl px + 33 -0.548500 6 Cl pz 37 0.510014 6 Cl pz + 7 -0.471961 1 C px 27 -0.294765 6 Cl px + 9 0.282736 1 C pz 21 0.203819 4 H s + 24 -0.195888 5 H s 3 0.186026 1 C px - Vector 26 Occ=0.000000D+00 E= 9.223584D-01 - MO Center= 2.4D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+00 + Vector 26 Occ=0.000000D+00 E= 8.748666D-01 + MO Center= 1.9D-01, -7.5D-01, 2.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.139084 6 Cl py 36 -1.066493 6 Cl py - 28 -0.328873 6 Cl py 4 -0.276543 1 C py - 6 -0.217119 1 C s 19 0.209006 3 H s - 30 0.208249 6 Cl s 21 0.191585 4 H s - 23 0.189664 5 H s 34 -0.186604 6 Cl s + 36 -1.071558 6 Cl py 32 1.016677 6 Cl py + 9 0.480640 1 C pz 34 -0.385924 6 Cl s + 21 0.381623 4 H s 23 0.351186 5 H s + 30 0.326714 6 Cl s 28 -0.288032 6 Cl py + 35 0.270948 6 Cl px 5 -0.254044 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.571600D-01 - MO Center= -6.2D-02, 6.3D-01, -1.3D-01, r^2= 3.0D+00 + Vector 27 Occ=0.000000D+00 E= 9.388196D-01 + MO Center= 1.7D-02, -4.0D-01, -9.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.100628 1 C pz 7 0.992723 1 C px - 5 -0.534387 1 C pz 3 -0.526656 1 C px - 19 -0.410196 3 H s 37 -0.386273 6 Cl pz - 23 0.370086 5 H s 33 0.369042 6 Cl pz - 35 -0.362997 6 Cl px 31 0.350609 6 Cl px + 37 0.739133 6 Cl pz 33 -0.694130 6 Cl pz + 8 -0.645419 1 C py 9 -0.549197 1 C pz + 5 0.512522 1 C pz 35 0.483494 6 Cl px + 31 -0.451000 6 Cl px 7 -0.427434 1 C px + 19 0.381397 3 H s 3 0.371288 1 C px - Vector 28 Occ=0.000000D+00 E= 9.611593D-01 - MO Center= -2.1D-02, 5.6D-01, 1.9D-01, r^2= 3.3D+00 + Vector 28 Occ=0.000000D+00 E= 1.000996D+00 + MO Center= -2.5D-01, 5.3D-01, -5.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.923813 1 C pz 7 0.887193 1 C px - 3 -0.500674 1 C px 5 0.495586 1 C pz - 21 -0.486625 4 H s 35 -0.445653 6 Cl px - 31 0.422573 6 Cl px 37 0.406876 6 Cl pz - 33 -0.387832 6 Cl pz 23 0.356667 5 H s + 8 1.007152 1 C py 4 -0.826261 1 C py + 9 -0.592558 1 C pz 5 0.504711 1 C pz + 7 0.421321 1 C px 19 -0.326514 3 H s + 6 0.319065 1 C s 21 -0.319789 4 H s + 32 0.315906 6 Cl py 34 0.283991 6 Cl s center of mass -------------- - x = 0.30569984 y = 0.28210983 z = 0.56010923 + x = 0.66750410 y = 0.56565619 z = 1.43803029 moments of inertia (a.u.) ------------------ - 870.581047942994 58.243408699731 0.923866505272 - 58.243408699731 37.196224414269 -87.823962118954 - 0.923866505272 -87.823962118954 858.660515319683 + 1117.087305101023 0.986658428568 -62.532874863209 + 0.986658428568 209.508754525614 -175.620247954213 + -62.532874863209 -175.620247954213 983.196757003310 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.31 1.99 0.41 1.45 1.09 1.38 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.10 - 3 H 1 0.71 0.50 0.22 - 4 H 1 0.75 0.47 0.28 - 5 H 1 0.75 0.48 0.28 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 + 1 C 6 6.41 1.99 0.41 1.38 1.16 1.47 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.43 0.28 + 4 H 1 0.64 0.45 0.20 + 5 H 1 0.64 0.43 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -166329,19 +110149,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.738092 0.000000 9.922867 - 1 0 1 0 1.218136 0.000000 11.154506 - 1 0 0 1 -1.016578 0.000000 18.458011 + 1 1 0 0 -2.136826 0.000000 20.940182 + 1 0 1 0 -3.259074 0.000000 19.955949 + 1 0 0 1 -4.910963 0.000000 45.554901 - 2 2 0 0 -20.163082 0.000000 12.251444 - 2 1 1 0 1.442776 0.000000 -25.683636 - 2 1 0 1 -0.208831 0.000000 5.317364 - 2 0 2 0 -41.122522 0.000000 412.965128 - 2 0 1 1 -2.415260 0.000000 46.389829 - 2 0 0 2 -20.735483 0.000000 25.081838 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.155009 0.000000 37.026817 + 2 1 1 0 -5.283289 0.000000 9.603826 + 2 1 0 1 -4.599304 0.000000 61.795086 + 2 0 2 0 -58.347409 0.000000 466.388009 + 2 0 1 1 -18.012100 0.000000 106.216505 + 2 0 0 2 -30.663866 0.000000 154.322965 NWChem Gradients Module ----------------------- @@ -166358,42 +110175,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.174953 2.001956 0.070424 -0.002257 -0.055977 -0.017290 - 2 F 0.152003 5.023649 1.381098 0.023746 0.027741 0.047943 - 3 H 0.833331 1.819227 1.733228 -0.012027 0.043932 -0.010198 - 4 H 0.775878 1.787207 -1.736247 -0.000541 -0.016074 -0.013212 - 5 H -2.129226 1.384267 -0.023633 -0.007874 -0.016547 -0.009313 - 6 Cl 0.595563 -3.003575 0.331308 -0.001048 0.016926 0.002071 + 1 C -0.586178 0.978713 -1.120474 0.006336 -0.058675 -0.062640 + 2 F 1.086532 6.076613 3.348488 0.004833 0.010211 0.011130 + 3 H -0.271041 2.762144 0.092560 -0.016784 0.036435 0.003924 + 4 H 0.775634 0.972134 -2.670344 0.022060 0.023798 -0.003995 + 5 H -2.649049 0.687885 -0.754347 -0.029443 0.023706 0.028316 + 6 Cl 0.989584 -2.648707 1.498440 0.012998 -0.035476 0.023266 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 4 - neb: final energy -595.68912321693767 + neb: final energy -595.57509774961261 neb: running bead 5 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.54175013 0.93083435 -1.04581674 2.000 + 2 1.03661532 7.48852217 3.49853438 1.720 + 3 -0.03206821 2.96513363 0.40186495 1.300 + 4 0.75069573 0.98292687 -2.69047740 1.300 + 5 -2.69125660 0.38235405 -1.91761530 1.300 + 6 1.00286731 -3.07530083 1.48724000 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 128.076 angstrom**2 + molecular volume = 77.229 angstrom**3 + G(cav/disp) = 1.500 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -166402,31 +110245,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.15320700 1.63800922 0.02057665 2.000 - 2 0.37544199 5.14812693 1.79376868 1.720 - 3 0.78996164 2.03970984 1.71071618 1.300 - 4 0.78215147 1.74268098 -1.77466314 1.300 - 5 -2.15697548 1.34143665 -0.04357042 1.300 - 6 0.57378381 -2.84862940 0.31855119 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 154 ) 154 - 2 ( 25, 419 ) 419 - 3 ( 8, 88 ) 88 - 4 ( 12, 161 ) 161 - 5 ( 16, 147 ) 147 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 108 - molecular surface = 89.347 angstrom**2 - molecular volume = 54.890 angstrom**3 - G(cav/disp) = 1.307 kcal/mol ...... end of -cosmo- initialization ...... @@ -166462,7 +110280,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 364.5s + Forming initial guess at 368.4s Loading old vectors from job with title : @@ -166470,7 +110288,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 364.5s + Starting SCF solution at 368.4s @@ -166484,1627 +110302,275 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.912D+04 #integrals = 1.774D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6437289867 1.70D-02 5.97D-03 357.7 - 2 -595.6437713865 1.22D-03 9.53D-04 357.7 - 3 -595.6437718724 2.11D-04 1.67D-04 357.8 - 4 -595.6437726078 3.69D-05 2.74D-05 357.9 - 5 -595.6437723342 5.84D-06 4.19D-06 358.0 - 6 -595.6437721651 2.08D-06 6.68D-07 358.1 - 7 -595.6437722070 2.63D-07 1.71D-07 358.1 + 1 -595.5118626151 6.55D-02 2.09D-02 368.5 + 2 -595.5122728942 4.37D-03 3.36D-03 368.6 + 3 -595.5122818727 1.19D-03 9.52D-04 368.8 + 4 -595.5122825663 3.48D-04 2.80D-04 369.0 + 5 -595.5122826263 1.02D-04 8.23D-05 369.3 + 6 -595.5122826325 2.97D-05 2.41D-05 369.5 + 7 -595.5122826331 8.70D-06 7.06D-06 369.7 + 8 -595.5122826370 2.54D-06 2.07D-06 369.8 + 9 -595.5122826338 7.59D-07 6.21D-07 369.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6437722070 - (electrostatic) solvation energy = 595.6437722070 (******** kcal/mol) + sol phase energy = -595.5122826338 + (electrostatic) solvation energy = 595.5122826338 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.643772206976 - One-electron energy = -1002.774740031743 - Two-electron energy = 319.384392344848 - Nuclear repulsion energy = 81.242710388829 - COSMO energy = 6.503865091090 + Total SCF energy = -595.512282633820 + One-electron energy = -963.076951796178 + Two-electron energy = 299.789836587134 + Nuclear repulsion energy = 61.819839798634 + COSMO energy = 5.954992776590 - Time for solution = 0.6s + Time for solution = 1.5s Final eigenvalues ----------------- 1 - 1 -104.0069 - 2 -25.9031 - 3 -11.2510 - 4 -10.3963 - 5 -7.8594 - 6 -7.8583 - 7 -7.8583 - 8 -1.3156 - 9 -0.9956 - 10 -0.9241 - 11 -0.6344 - 12 -0.6136 - 13 -0.4321 - 14 -0.4181 - 15 -0.4120 - 16 -0.3878 - 17 -0.3876 - 18 -0.3487 - 19 0.1404 - 20 0.2968 - 21 0.3473 - 22 0.3915 - 23 0.7403 - 24 0.8326 - 25 0.8339 - 26 0.9236 - 27 0.9538 - 28 0.9628 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.315583D+00 - MO Center= 2.0D-01, 2.7D+00, 9.4D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.813742 2 F s 10 -0.251354 2 F s - 11 0.232885 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.955866D-01 - MO Center= 1.7D-01, -7.4D-01, 1.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.466092 6 Cl s 34 0.433772 6 Cl s - 26 -0.381820 6 Cl s 6 0.329377 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.241484D-01 - MO Center= 3.0D-02, 1.5D-01, 4.9D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.514781 1 C s 34 -0.352046 6 Cl s - 30 -0.313129 6 Cl s 26 0.268149 6 Cl s - 2 0.197216 1 C s 1 -0.177874 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.344163D-01 - MO Center= 2.7D-02, 1.0D+00, 2.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345584 1 C pz 9 0.262662 1 C pz - 19 0.247639 3 H s 3 0.198527 1 C px - 7 0.152051 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.135709D-01 - MO Center= -2.0D-01, 8.4D-01, -1.9D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.346702 1 C px 7 0.257687 1 C px - 21 0.230435 4 H s 23 -0.229306 5 H s - 5 -0.205714 1 C pz 22 0.166423 4 H s - 24 -0.166020 5 H s 9 -0.153269 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.321457D-01 - MO Center= 2.0D-01, 4.6D-01, 4.3D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.371757 6 Cl py 36 0.338957 6 Cl py - 17 0.250649 2 F py 18 0.243407 2 F pz - 8 -0.226175 1 C py 13 0.207801 2 F py - 14 0.201648 2 F pz 28 -0.176762 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.181062D-01 - MO Center= 1.9D-01, 2.7D+00, 9.3D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536335 2 F px 12 0.438976 2 F px - 18 -0.320651 2 F pz 14 -0.262403 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.119602D-01 - MO Center= 2.0D-01, 2.4D+00, 8.7D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.410912 2 F pz 14 0.337449 2 F pz - 17 -0.314907 2 F py 16 0.293664 2 F px - 13 -0.260314 2 F py 12 0.241459 2 F px - 20 0.190819 3 H s 6 -0.181455 1 C s - - Vector 16 Occ=2.000000D+00 E=-3.877667D-01 - MO Center= 3.0D-01, -1.4D+00, 1.9D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.548377 6 Cl pz 33 0.542135 6 Cl pz - 29 -0.256992 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.876034D-01 - MO Center= 3.0D-01, -1.5D+00, 1.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.552873 6 Cl px 31 0.547234 6 Cl px - 27 -0.259338 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.487414D-01 - MO Center= 2.5D-01, 7.7D-01, 5.8D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.424712 2 F py 36 -0.419036 6 Cl py - 32 -0.371579 6 Cl py 13 0.338773 2 F py - 18 0.187486 2 F pz 28 0.177938 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.403743D-01 - MO Center= -2.9D-02, 8.0D-01, 9.0D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.732837 1 C py 4 0.441750 1 C py - 36 0.327716 6 Cl py 17 0.215358 2 F py - 32 0.201119 6 Cl py 18 0.158622 2 F pz - - Vector 20 Occ=0.000000D+00 E= 2.968379D-01 - MO Center= -3.0D-01, 8.2D-01, -3.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.133746 1 C s 24 -1.281867 5 H s - 22 -1.273237 4 H s 20 -0.540871 3 H s - 9 -0.381819 1 C pz 7 -0.225687 1 C px - 1 -0.158881 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.473289D-01 - MO Center= -3.5D-01, 8.1D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.533612 4 H s 24 -1.517961 5 H s - 7 -1.220914 1 C px 9 0.733067 1 C pz - 3 -0.260599 1 C px 8 -0.165230 1 C py - 5 0.156247 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.914627D-01 - MO Center= 3.9D-01, 1.0D+00, 8.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.211844 3 H s 9 -1.306850 1 C pz - 7 -0.749401 1 C px 6 -0.698887 1 C s - 24 -0.622819 5 H s 22 -0.598530 4 H s - 8 -0.247032 1 C py 5 -0.215030 1 C pz - 15 -0.173058 2 F s - - Vector 23 Occ=0.000000D+00 E= 7.403082D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.734851 6 Cl s 34 -1.613223 6 Cl s - 26 -0.410112 6 Cl s 32 -0.371555 6 Cl py - 36 0.323943 6 Cl py 6 -0.200059 1 C s - 4 -0.151155 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.326021D-01 - MO Center= 1.6D-01, -9.7D-01, 1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.082315 6 Cl pz 37 -0.964201 6 Cl pz - 9 -0.698800 1 C pz 29 -0.316419 6 Cl pz - 5 0.313132 1 C pz 21 -0.270488 4 H s - 19 0.244689 3 H s 22 -0.165064 4 H s - 20 0.160541 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.338579D-01 - MO Center= 2.7D-01, -9.4D-01, 1.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.067142 6 Cl px 35 -0.952077 6 Cl px - 7 -0.657716 1 C px 27 -0.311870 6 Cl px - 3 0.308048 1 C px 23 -0.300001 5 H s - 32 0.188777 6 Cl py 24 -0.172144 5 H s - 36 -0.171117 6 Cl py 19 0.161009 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.235900D-01 - MO Center= 1.6D-01, -8.4D-01, 6.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.221970 6 Cl py 32 -1.107394 6 Cl py - 34 0.611812 6 Cl s 30 -0.531756 6 Cl s - 8 0.449674 1 C py 21 -0.315293 4 H s - 28 0.311329 6 Cl py 23 -0.304652 5 H s - 9 -0.292776 1 C pz 7 -0.208544 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.537999D-01 - MO Center= 1.1D-01, 3.3D-01, 1.6D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.235490 1 C px 3 -0.640507 1 C px - 35 -0.629366 6 Cl px 31 0.557542 6 Cl px - 9 -0.543157 1 C pz 23 0.443161 5 H s - 21 -0.390204 4 H s 37 0.288011 6 Cl pz - 5 0.284171 1 C pz 33 -0.255811 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.627802D-01 - MO Center= -7.9D-02, 1.9D-01, -5.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.316103 1 C pz 5 -0.661055 1 C pz - 37 -0.621978 6 Cl pz 7 0.594911 1 C px - 33 0.548592 6 Cl pz 19 -0.438763 3 H s - 3 -0.322529 1 C px 35 -0.299320 6 Cl px - 31 0.270008 6 Cl px 20 -0.255107 3 H s - - - center of mass - -------------- - x = 0.35902557 y = 0.33356531 z = 0.65743134 - - moments of inertia (a.u.) - ------------------ - 861.857199490786 31.628107809347 -2.921919102623 - 31.628107809347 52.503350667469 -129.325658926111 - -2.921919102623 -129.325658926111 832.381647703699 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.38 1.99 0.43 1.41 1.14 1.41 - 2 F 9 9.70 1.98 0.43 2.46 1.57 3.27 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.81 2.00 1.96 5.91 1.06 2.94 0.97 2.98 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.857840 0.000000 11.629198 - 1 0 1 0 -0.348608 0.000000 12.858325 - 1 0 0 1 -1.572595 0.000000 21.575231 - - 2 2 0 0 -19.815568 0.000000 12.894662 - 2 1 1 0 0.050932 0.000000 -11.815889 - 2 1 0 1 -0.611261 0.000000 9.206767 - 2 0 2 0 -44.878923 0.000000 401.573870 - 2 0 1 1 -5.764967 0.000000 68.225031 - 2 0 0 2 -21.770378 0.000000 36.763945 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.153207 1.638009 0.020577 -0.002109 -0.008015 -0.005874 - 2 F 0.375442 5.148127 1.793769 0.010036 0.005265 0.018755 - 3 H 0.789962 2.039710 1.710716 -0.005885 0.013978 -0.007002 - 4 H 0.782151 1.742681 -1.774663 -0.000982 -0.007092 -0.005124 - 5 H -2.156975 1.341437 -0.043570 -0.002178 -0.007705 -0.004112 - 6 Cl 0.573784 -2.848629 0.318551 0.001117 0.003569 0.003357 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.64377220697634 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12255791 1.33579165 0.00194908 2.000 - 2 0.64958818 5.17113959 2.26483366 1.720 - 3 0.72417833 2.24281517 1.64751091 1.300 - 4 0.77195171 1.70192286 -1.78813493 1.300 - 5 -2.15527707 1.30843696 -0.06132219 1.300 - 6 0.55162815 -2.64223711 0.31050471 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 157 ) 157 - 2 ( 26, 442 ) 442 - 3 ( 5, 53 ) 53 - 4 ( 11, 168 ) 168 - 5 ( 16, 162 ) 162 - 6 ( 28, 468 ) 468 - number of -cosmo- surface points = 105 - molecular surface = 89.332 angstrom**2 - molecular volume = 54.837 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 365.6s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 365.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.915D+04 #integrals = 1.789D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6429550077 3.12D-02 9.03D-03 358.7 - 2 -595.6430805373 2.63D-03 1.79D-03 358.8 - 3 -595.6430844066 5.52D-04 4.16D-04 358.9 - 4 -595.6430844421 1.17D-04 8.95D-05 359.0 - 5 -595.6430846129 2.14D-05 1.48D-05 359.1 - 6 -595.6430846119 1.53D-06 1.16D-06 359.1 - 7 -595.6430847261 1.02D-06 4.74D-07 359.2 - 8 -595.6430847394 1.18D-06 6.25D-07 359.3 - 9 -595.6430847353 5.26D-07 2.34D-07 359.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6430847353 - (electrostatic) solvation energy = 595.6430847353 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.643084735315 - One-electron energy = -1005.370200812069 - Two-electron energy = 320.641760049647 - Nuclear repulsion energy = 82.629443872745 - COSMO energy = 6.455912154361 - - Time for solution = 0.8s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0497 - 2 -25.8414 - 3 -11.2246 - 4 -10.4403 - 5 -7.9038 - 6 -7.9015 - 7 -7.9015 - 8 -1.2680 - 9 -1.0402 - 10 -0.9098 - 11 -0.5993 - 12 -0.5988 - 13 -0.4545 - 14 -0.4186 - 15 -0.4164 - 16 -0.3724 - 17 -0.3681 - 18 -0.3346 - 19 0.1488 - 20 0.3052 - 21 0.3484 - 22 0.4432 - 23 0.7349 - 24 0.8139 - 25 0.8178 - 26 0.8928 - 27 0.9618 - 28 0.9786 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.267993D+00 - MO Center= 3.4D-01, 2.7D+00, 1.2D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819207 2 F s 10 -0.251812 2 F s - 11 0.230029 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.040168D+00 - MO Center= 2.0D-01, -9.0D-01, 1.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.508877 6 Cl s 34 0.443593 6 Cl s - 26 -0.410353 6 Cl s 6 0.286278 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.098480D-01 - MO Center= -2.0D-02, 3.2D-01, -3.0D-03, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574797 1 C s 34 -0.312795 6 Cl s - 30 -0.265673 6 Cl s 26 0.225555 6 Cl s - 2 0.196104 1 C s 1 -0.188473 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.992812D-01 - MO Center= 1.1D-01, 9.4D-01, 2.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.357945 1 C pz 9 0.300233 1 C pz - 19 0.232359 3 H s 21 -0.154555 4 H s - - Vector 12 Occ=2.000000D+00 E=-5.987871D-01 - MO Center= -2.3D-01, 6.8D-01, -1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.361205 1 C px 7 0.280785 1 C px - 23 -0.240844 5 H s 21 0.202153 4 H s - 24 -0.183555 5 H s 22 0.155806 4 H s - - Vector 13 Occ=2.000000D+00 E=-4.544632D-01 - MO Center= 2.2D-01, -6.4D-01, 2.0D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.473385 6 Cl py 36 0.412464 6 Cl py - 28 -0.224702 6 Cl py 8 -0.206577 1 C py - 4 -0.170341 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.186253D-01 - MO Center= 2.9D-01, -1.2D+00, 2.0D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.502703 6 Cl pz 37 0.477899 6 Cl pz - 31 0.271931 6 Cl px 35 0.258390 6 Cl px - 29 -0.235218 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.163642D-01 - MO Center= 2.8D-01, -1.3D+00, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.505602 6 Cl px 35 0.481621 6 Cl px - 33 -0.274402 6 Cl pz 37 -0.261446 6 Cl pz - 27 -0.236432 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.724295D-01 - MO Center= 3.4D-01, 2.7D+00, 1.2D+00, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.552129 2 F px 12 0.441813 2 F px - 18 -0.314853 2 F pz 14 -0.252064 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.681383D-01 - MO Center= 3.4D-01, 2.6D+00, 1.2D+00, r^2= 8.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.504529 2 F pz 14 0.401513 2 F pz - 16 0.314857 2 F px 12 0.251944 2 F px - 20 0.197714 3 H s 17 -0.193023 2 F py - 13 -0.163570 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.345646D-01 - MO Center= 3.1D-01, 2.1D+00, 9.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.530644 2 F py 13 0.426338 2 F py - 6 0.265343 1 C s 36 -0.215696 6 Cl py - 9 0.206052 1 C pz 18 0.201296 2 F pz - 32 -0.180292 6 Cl py 14 0.159921 2 F pz - 20 -0.156129 3 H s - - Vector 19 Occ=0.000000D+00 E= 1.487524D-01 - MO Center= 2.8D-02, 1.9D-01, 5.1D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.810623 1 C py 36 0.567753 6 Cl py - 6 -0.482005 1 C s 4 0.400329 1 C py - 32 0.276927 6 Cl py 34 0.270639 6 Cl s - 30 0.156897 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.051621D-01 - MO Center= -3.5D-01, 8.0D-01, -4.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.041766 1 C s 24 -1.345127 5 H s - 22 -1.329647 4 H s 9 -0.539737 1 C pz - 7 -0.356839 1 C px 20 -0.335255 3 H s - 8 0.217851 1 C py - - Vector 21 Occ=0.000000D+00 E= 3.484491D-01 - MO Center= -3.4D-01, 7.9D-01, -4.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.523374 4 H s 24 -1.508142 5 H s - 7 -1.233590 1 C px 9 0.735171 1 C pz - 3 -0.251468 1 C px 8 -0.168149 1 C py - 5 0.150096 1 C pz - - Vector 22 Occ=0.000000D+00 E= 4.432450D-01 - MO Center= 3.9D-01, 1.1D+00, 8.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.223440 3 H s 9 -1.173613 1 C pz - 6 -0.921316 1 C s 7 -0.627005 1 C px - 8 -0.493237 1 C py 24 -0.403914 5 H s - 22 -0.397998 4 H s 15 -0.343473 2 F s - 17 0.309571 2 F py 5 -0.201756 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.348878D-01 - MO Center= 3.5D-01, -1.7D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705085 6 Cl s 34 -1.648837 6 Cl s - 32 -0.477059 6 Cl py 26 -0.391291 6 Cl s - 36 0.351939 6 Cl py 8 -0.153480 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.139316D-01 - MO Center= 2.5D-01, -1.1D+00, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.011193 6 Cl pz 37 -0.910388 6 Cl pz - 31 0.471881 6 Cl px 35 -0.421082 6 Cl px - 9 -0.358186 1 C pz 29 -0.293845 6 Cl pz - 19 0.260560 3 H s 5 0.231764 1 C pz - 36 -0.203225 6 Cl py 32 0.191844 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.177587D-01 - MO Center= 2.5D-01, -1.1D+00, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.009407 6 Cl px 35 -0.912186 6 Cl px - 33 -0.497822 6 Cl pz 37 0.450763 6 Cl pz - 7 -0.374561 1 C px 27 -0.293044 6 Cl px - 23 -0.229505 5 H s 3 0.216757 1 C px - 21 0.217624 4 H s 9 0.188582 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.928451D-01 - MO Center= 1.5D-01, -7.4D-01, 7.0D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.420551 6 Cl py 34 1.096848 6 Cl s - 32 -1.038195 6 Cl py 8 0.852144 1 C py - 30 -0.803853 6 Cl s 28 0.286267 6 Cl py - 4 -0.266211 1 C py 35 -0.256110 6 Cl px - 21 -0.244485 4 H s 23 -0.237347 5 H s - - Vector 27 Occ=0.000000D+00 E= 9.618111D-01 - MO Center= 9.2D-02, 3.5D-01, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.271594 1 C px 3 -0.655479 1 C px - 9 -0.653094 1 C pz 35 -0.590383 6 Cl px - 23 0.469588 5 H s 31 0.439382 6 Cl px - 21 -0.433092 4 H s 5 0.334949 1 C pz - 37 0.306718 6 Cl pz 33 -0.229081 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.786169D-01 - MO Center= -9.0D-02, 2.2D-01, -1.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.304980 1 C pz 5 -0.699986 1 C pz - 7 0.648980 1 C px 37 -0.610963 6 Cl pz - 33 0.451949 6 Cl pz 19 -0.426375 3 H s - 3 -0.372052 1 C px 35 -0.323674 6 Cl px - 21 0.302292 4 H s 23 0.251359 5 H s - - - center of mass - -------------- - x = 0.42753484 y = 0.39383795 z = 0.77845349 - - moments of inertia (a.u.) - ------------------ - 837.564917202372 0.612775886254 -10.920585223650 - 0.612775886254 77.015180786470 -173.271304066572 - -10.920585223650 -173.271304066572 784.625409673004 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.55 1.99 0.40 1.45 1.20 1.51 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.63 0.42 0.22 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.54 2.00 1.96 5.91 1.09 2.95 0.93 2.71 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.950019 0.000000 13.829478 - 1 0 1 0 -1.902444 0.000000 14.890150 - 1 0 0 1 -2.058821 0.000000 25.471831 - - 2 2 0 0 -19.936893 0.000000 14.826360 - 2 1 1 0 -1.854152 0.000000 4.589635 - 2 1 0 1 -1.372047 0.000000 16.096167 - 2 0 2 0 -45.055264 0.000000 379.695055 - 2 0 1 1 -9.055630 0.000000 92.045859 - 2 0 0 2 -23.717729 0.000000 53.719770 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.122558 1.335792 0.001949 -0.003034 0.013842 -0.002569 - 2 F 0.649588 5.171140 2.264834 -0.000884 0.000155 -0.001179 - 3 H 0.724178 2.242815 1.647511 0.003535 -0.003663 0.004355 - 4 H 0.771952 1.701923 -1.788135 0.001400 0.001585 -0.002809 - 5 H -2.155277 1.308437 -0.061322 -0.003270 -0.000038 -0.000144 - 6 Cl 0.551628 -2.642237 0.310505 0.002252 -0.011880 0.002346 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.64308473531537 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12041995 1.26239818 0.00061384 2.000 - 2 1.02252851 5.01659908 2.83324776 1.720 - 3 0.69958928 2.32130151 1.61875216 1.300 - 4 0.74973366 1.67684321 -1.79272912 1.300 - 5 -2.15508555 1.29793505 -0.07023111 1.300 - 6 0.54211098 -2.50092361 0.33976789 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 167 ) 167 - 2 ( 28, 458 ) 458 - 3 ( 4, 17 ) 17 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 108 - molecular surface = 89.473 angstrom**2 - molecular volume = 55.108 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 366.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 366.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.919D+04 #integrals = 1.803D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6489089323 1.83D-02 5.58D-03 360.0 - 2 -595.6489477708 1.28D-03 1.03D-03 360.1 - 3 -595.6489491861 2.67D-04 2.19D-04 360.2 - 4 -595.6489493178 5.61D-05 4.59D-05 360.3 - 5 -595.6489496606 8.58D-06 6.29D-06 360.4 - 6 -595.6489495545 1.44D-06 7.37D-07 360.4 - 7 -595.6489495854 1.59D-07 7.83D-08 360.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6489495854 - (electrostatic) solvation energy = 595.6489495854 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.648949585362 - One-electron energy = -1007.020110270417 - Two-electron energy = 321.395035021202 - Nuclear repulsion energy = 83.494272857973 - COSMO energy = 6.481852805879 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0646 - 2 -25.8333 - 3 -11.2102 - 4 -10.4564 - 5 -7.9201 - 6 -7.9172 - 7 -7.9172 - 8 -1.2608 - 9 -1.0628 - 10 -0.9021 - 11 -0.5927 - 12 -0.5879 - 13 -0.4719 - 14 -0.4285 - 15 -0.4252 - 16 -0.3663 - 17 -0.3648 - 18 -0.3330 - 19 0.1636 - 20 0.3097 - 21 0.3490 - 22 0.4811 - 23 0.7335 - 24 0.8110 - 25 0.8145 - 26 0.8753 - 27 0.9625 - 28 0.9863 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.260790D+00 - MO Center= 5.4D-01, 2.6D+00, 1.5D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818918 2 F s 10 -0.251970 2 F s - 11 0.230098 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.062827D+00 - MO Center= 2.0D-01, -8.5D-01, 1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513720 6 Cl s 34 0.431067 6 Cl s - 26 -0.411432 6 Cl s 6 0.291071 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.021445D-01 - MO Center= -2.7D-02, 3.1D-01, -9.7D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.591638 1 C s 34 -0.316977 6 Cl s - 30 -0.267276 6 Cl s 26 0.224312 6 Cl s - 1 -0.187983 1 C s 2 0.187418 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.927055D-01 - MO Center= -1.6D-01, 6.1D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.322866 1 C px 7 0.256457 1 C px - 21 0.221003 4 H s 23 -0.216275 5 H s - 5 -0.199483 1 C pz 22 0.172425 4 H s - 24 -0.169448 5 H s 9 -0.159494 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.878759D-01 - MO Center= 7.8D-02, 8.7D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.312477 1 C pz 9 0.278983 1 C pz - 19 0.227206 3 H s 3 0.181080 1 C px - 7 0.160471 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.719203D-01 - MO Center= 2.0D-01, -6.9D-01, 1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.483023 6 Cl py 36 0.394848 6 Cl py - 28 -0.228374 6 Cl py 8 -0.216225 1 C py - 4 -0.196511 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.284505D-01 - MO Center= 2.9D-01, -1.1D+00, 2.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.497895 6 Cl pz 37 0.462803 6 Cl pz - 31 0.278538 6 Cl px 35 0.258653 6 Cl px - 29 -0.231725 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.252200D-01 - MO Center= 2.6D-01, -1.2D+00, 1.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.502539 6 Cl px 35 0.468953 6 Cl px - 33 -0.283465 6 Cl pz 37 -0.264517 6 Cl pz - 27 -0.233727 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.662944D-01 - MO Center= 5.4D-01, 2.6D+00, 1.5D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.580103 2 F px 12 0.462667 2 F px - 18 -0.270674 2 F pz 14 -0.216556 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.647955D-01 - MO Center= 5.4D-01, 2.6D+00, 1.5D+00, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.508569 2 F pz 14 0.402120 2 F pz - 17 -0.282319 2 F py 16 0.261670 2 F px - 13 -0.232327 2 F py 12 0.207491 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.330085D-01 - MO Center= 4.5D-01, 2.1D+00, 1.2D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.495920 2 F py 13 0.403253 2 F py - 6 0.316035 1 C s 18 0.256448 2 F pz - 9 0.241820 1 C pz 20 -0.235467 3 H s - 14 0.207957 2 F pz 5 0.155849 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.635908D-01 - MO Center= 4.9D-02, 2.0D-02, 5.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.864706 1 C py 36 0.692432 6 Cl py - 6 -0.652497 1 C s 34 0.386382 6 Cl s - 4 0.367333 1 C py 32 0.295059 6 Cl py - 30 0.156862 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.097016D-01 - MO Center= -3.7D-01, 7.8D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.983984 1 C s 24 -1.371490 5 H s - 22 -1.349431 4 H s 9 -0.615916 1 C pz - 7 -0.412554 1 C px 8 0.263710 1 C py - 20 -0.229353 3 H s 30 0.166659 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.489643D-01 - MO Center= -3.4D-01, 7.7D-01, -4.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.520441 4 H s 24 -1.497969 5 H s - 7 -1.234388 1 C px 9 0.741182 1 C pz - 3 -0.246577 1 C px 8 -0.164905 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.811270D-01 - MO Center= 3.8D-01, 1.1D+00, 8.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.217107 3 H s 9 -1.113570 1 C pz - 6 -0.988001 1 C s 8 -0.592051 1 C py - 7 -0.582810 1 C px 15 -0.400979 2 F s - 17 0.343478 2 F py 24 -0.310140 5 H s - 22 -0.306779 4 H s 5 -0.197947 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.334507D-01 - MO Center= 3.5D-01, -1.7D+00, 2.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.698476 6 Cl s 34 -1.688838 6 Cl s - 32 -0.503698 6 Cl py 26 -0.383445 6 Cl s - 36 0.329308 6 Cl py 8 -0.224785 1 C py - 28 0.152161 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.110490D-01 - MO Center= 2.7D-01, -1.1D+00, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.013625 6 Cl pz 37 -0.926708 6 Cl pz - 31 0.504872 6 Cl px 35 -0.455342 6 Cl px - 29 -0.293165 6 Cl pz 36 -0.277890 6 Cl py - 32 0.246662 6 Cl py 19 0.239109 3 H s - 9 -0.233545 1 C pz 5 0.188984 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.144520D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.016225 6 Cl px 35 -0.931344 6 Cl px - 33 -0.539923 6 Cl pz 37 0.495723 6 Cl pz - 27 -0.293735 6 Cl px 7 -0.278552 1 C px - 23 -0.204745 5 H s 21 0.199628 4 H s - 3 0.177676 1 C px 29 0.156056 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 8.753388D-01 - MO Center= 1.6D-01, -7.6D-01, 8.8D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.501230 6 Cl py 34 1.274244 6 Cl s - 32 -1.013880 6 Cl py 8 0.962466 1 C py - 30 -0.869577 6 Cl s 6 -0.315889 1 C s - 35 -0.316532 6 Cl px 4 -0.297833 1 C py - 28 0.279849 6 Cl py 31 0.231891 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.624566D-01 - MO Center= 6.9D-02, 3.9D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.260341 1 C px 9 -0.706343 1 C pz - 3 -0.654565 1 C px 35 -0.558088 6 Cl px - 23 0.478460 5 H s 21 -0.460052 4 H s - 31 0.372475 6 Cl px 5 0.365621 1 C pz - 37 0.316478 6 Cl pz 33 -0.212197 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.862993D-01 - MO Center= -1.0D-01, 3.0D-01, -1.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.291010 1 C pz 5 -0.711729 1 C pz - 7 0.705798 1 C px 37 -0.564031 6 Cl pz - 3 -0.410762 1 C px 19 -0.402711 3 H s - 33 0.371660 6 Cl pz 21 0.326385 4 H s - 35 -0.315208 6 Cl px 23 0.303703 5 H s - - - center of mass - -------------- - x = 0.52510071 y = 0.41076874 z = 0.94896399 - - moments of inertia (a.u.) - ------------------ - 814.579839520956 -33.423959435084 -27.040994193063 - -33.423959435084 117.331553526454 -214.097033500996 - -27.040994193063 -214.097033500996 731.313260201273 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.67 1.99 0.38 1.48 1.24 1.58 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.41 2.00 1.96 5.91 1.10 2.96 0.91 2.58 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.196597 0.000000 16.990361 - 1 0 1 0 -2.304731 0.000000 15.504159 - 1 0 0 1 -2.543033 0.000000 31.034759 - - 2 2 0 0 -20.445332 0.000000 20.189040 - 2 1 1 0 -3.574592 0.000000 22.290187 - 2 1 0 1 -2.604680 0.000000 29.144255 - 2 0 2 0 -43.093573 0.000000 352.271693 - 2 0 1 1 -11.361792 0.000000 114.138923 - 2 0 0 2 -26.261397 0.000000 80.047324 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.120420 1.262398 0.000614 -0.001797 0.006205 -0.001597 - 2 F 1.022529 5.016599 2.833248 -0.001297 0.003145 -0.002234 - 3 H 0.699589 2.321302 1.618752 0.003342 -0.004164 0.004083 - 4 H 0.749734 1.676843 -1.792729 0.001677 0.002175 -0.001050 - 5 H -2.155086 1.297935 -0.070231 -0.002221 0.000832 0.001159 - 6 Cl 0.542111 -2.500924 0.339768 0.000295 -0.008194 -0.000362 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.40 | - ---------------------------------------- - | WALL | 0.08 | 0.40 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -595.64894958536206 - neb: running bead 8 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12134161 1.26220989 0.00102651 2.000 - 2 1.41405189 4.78243721 3.41285982 1.720 - 3 0.69479507 2.32913401 1.61388364 1.300 - 4 0.73993724 1.67699779 -1.79426168 1.300 - 5 -2.15315481 1.29837240 -0.08175933 1.300 - 6 0.56816417 -2.40399338 0.39695613 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 184 ) 184 - 2 ( 29, 473 ) 473 - 3 ( 2, 2 ) 2 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 461 ) 461 - number of -cosmo- surface points = 107 - molecular surface = 91.017 angstrom**2 - molecular volume = 56.169 angstrom**3 - G(cav/disp) = 1.315 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 368.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 368.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.864D+04 #integrals = 1.799D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6522278505 8.18D-03 3.23D-03 361.1 - 2 -595.6522360433 3.98D-04 3.23D-04 361.2 - 3 -595.6522363604 7.81D-05 6.45D-05 361.3 - 4 -595.6522361160 1.11D-05 7.86D-06 361.4 - 5 -595.6522362156 2.28D-06 1.85D-06 361.4 - 6 -595.6522362871 6.62D-07 3.45D-07 361.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6522362871 - (electrostatic) solvation energy = 595.6522362871 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.652236287131 - One-electron energy = -1006.982851578684 - Two-electron energy = 321.345894706756 - Nuclear repulsion energy = 83.505850363335 - COSMO energy = 6.478870221462 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0711 - 2 -25.8247 - 3 -11.2100 - 4 -10.4635 - 5 -7.9273 - 6 -7.9241 - 7 -7.9241 - 8 -1.2507 - 9 -1.0749 - 10 -0.9025 + 1 -104.0478 + 2 -25.7531 + 3 -11.3532 + 4 -10.4353 + 5 -7.8984 + 6 -7.8971 + 7 -7.8971 + 8 -1.1979 + 9 -1.0029 + 10 -0.9331 11 -0.5946 - 12 -0.5888 - 13 -0.4800 - 14 -0.4317 - 15 -0.4291 - 16 -0.3585 - 17 -0.3580 - 18 -0.3321 - 19 0.1684 - 20 0.3108 - 21 0.3474 - 22 0.4884 - 23 0.7324 - 24 0.8101 - 25 0.8124 - 26 0.8685 - 27 0.9590 - 28 0.9856 + 12 -0.5790 + 13 -0.4145 + 14 -0.4129 + 15 -0.4124 + 16 -0.3071 + 17 -0.3071 + 18 -0.3052 + 19 0.0102 + 20 0.1907 + 21 0.2620 + 22 0.2963 + 23 0.7115 + 24 0.7999 + 25 0.8168 + 26 0.8875 + 27 0.9380 + 28 1.0104 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.250657D+00 - MO Center= 7.4D-01, 2.5D+00, 1.8D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.197908D+00 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.821006 2 F s 10 -0.252393 2 F s - 11 0.230302 2 F s + 15 0.842642 2 F s 10 -0.254355 2 F s + 11 0.224849 2 F s - Vector 9 Occ=2.000000D+00 E=-1.074868D+00 - MO Center= 2.0D-01, -7.8D-01, 1.5D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.002877D+00 + MO Center= 4.6D-01, -1.4D+00, 6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.512078 6 Cl s 34 0.420290 6 Cl s - 26 -0.408691 6 Cl s 6 0.302016 1 C s + 30 0.548592 6 Cl s 34 0.511272 6 Cl s + 26 -0.446162 6 Cl s 6 0.186677 1 C s - Vector 10 Occ=2.000000D+00 E=-9.025311D-01 - MO Center= -2.0D-02, 3.0D-01, -1.4D-03, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.330566D-01 + MO Center= -1.7D-01, 3.6D-01, -6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.595008 1 C s 34 -0.325179 6 Cl s - 30 -0.275419 6 Cl s 26 0.229553 6 Cl s - 1 -0.186844 1 C s 2 0.183735 1 C s + 6 0.611709 1 C s 2 0.216673 1 C s + 1 -0.200463 1 C s 34 -0.184146 6 Cl s + 30 -0.172372 6 Cl s 21 0.162658 4 H s - Vector 11 Occ=2.000000D+00 E=-5.946254D-01 - MO Center= -1.6D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.946239D-01 + MO Center= -4.9D-01, 4.1D-01, -7.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.324150 1 C px 7 0.261115 1 C px - 21 0.216115 4 H s 23 -0.215748 5 H s - 5 -0.191908 1 C pz 22 0.166682 4 H s - 24 -0.166946 5 H s 9 -0.155010 1 C pz + 3 0.383772 1 C px 7 0.319763 1 C px + 23 -0.214669 5 H s 21 0.211755 4 H s + 24 -0.192332 5 H s 22 0.164559 4 H s - Vector 12 Occ=2.000000D+00 E=-5.887770D-01 - MO Center= 8.5D-02, 7.9D-01, 2.8D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-5.789624D-01 + MO Center= -2.0D-01, 8.2D-01, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.317364 1 C pz 9 0.286473 1 C pz - 19 0.226612 3 H s 3 0.174852 1 C px - 7 0.156839 1 C px + 5 0.315776 1 C pz 9 0.282968 1 C pz + 19 0.227835 3 H s 20 0.222506 3 H s + 4 0.221365 1 C py 8 0.213208 1 C py - Vector 13 Occ=2.000000D+00 E=-4.800139D-01 - MO Center= 2.0D-01, -6.9D-01, 1.7D-01, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-4.145206D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.485329 6 Cl py 36 0.383098 6 Cl py - 28 -0.228949 6 Cl py 8 -0.226575 1 C py - 4 -0.213630 1 C py + 33 0.423216 6 Cl pz 37 0.413789 6 Cl pz + 32 -0.296997 6 Cl py 36 -0.296625 6 Cl py + 29 -0.200380 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.317024D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.1D+00 + Vector 14 Occ=2.000000D+00 E=-4.128575D-01 + MO Center= 5.2D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.498832 6 Cl pz 37 0.459782 6 Cl pz - 31 0.275037 6 Cl px 35 0.253263 6 Cl px - 29 -0.231562 6 Cl pz + 31 0.562590 6 Cl px 35 0.540596 6 Cl px + 27 -0.264031 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.290586D-01 - MO Center= 2.6D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-4.124005D-01 + MO Center= 5.1D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.502528 6 Cl px 35 0.464948 6 Cl px - 33 -0.283726 6 Cl pz 37 -0.262525 6 Cl pz - 27 -0.233158 6 Cl px + 32 0.423693 6 Cl py 36 0.410456 6 Cl py + 33 0.370490 6 Cl pz 37 0.352617 6 Cl pz + 28 -0.199786 6 Cl py 29 -0.173034 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.584503D-01 - MO Center= 7.5D-01, 2.5D+00, 1.8D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.071459D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.589327 2 F px 12 0.469209 2 F px - 18 -0.257214 2 F pz 14 -0.205353 2 F pz + 16 0.601926 2 F px 12 0.466428 2 F px + 17 -0.213569 2 F py 13 -0.165557 2 F py - Vector 17 Occ=2.000000D+00 E=-3.579998D-01 - MO Center= 7.5D-01, 2.5D+00, 1.8D+00, r^2= 4.6D-01 + Vector 17 Occ=2.000000D+00 E=-3.071240D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.454824 2 F pz 17 -0.401619 2 F py - 14 0.359767 2 F pz 13 -0.322979 2 F py - 16 0.210650 2 F px 12 0.166669 2 F px + 18 0.535232 2 F pz 14 0.414735 2 F pz + 17 -0.299166 2 F py 13 -0.231895 2 F py + 16 -0.219572 2 F px 12 -0.170169 2 F px - Vector 18 Occ=2.000000D+00 E=-3.320785D-01 - MO Center= 6.4D-01, 2.2D+00, 1.5D+00, r^2= 1.8D+00 + Vector 18 Occ=2.000000D+00 E=-3.052337D-01 + MO Center= 5.4D-01, 3.9D+00, 1.8D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.438759 2 F py 13 0.359384 2 F py - 18 0.336775 2 F pz 6 0.324616 1 C s - 20 -0.285108 3 H s 14 0.276215 2 F pz - 9 0.237319 1 C pz + 17 0.536042 2 F py 13 0.413771 2 F py + 18 0.347370 2 F pz 14 0.268025 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.684007D-01 - MO Center= 6.2D-02, -2.6D-02, 6.8D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.015047D-02 + MO Center= -1.3D-01, 5.8D-02, -2.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.882720 1 C py 6 -0.745371 1 C s - 36 0.747062 6 Cl py 34 0.445009 6 Cl s - 4 0.350786 1 C py 32 0.300505 6 Cl py - 30 0.153221 6 Cl s + 8 -0.483455 1 C py 6 0.440973 1 C s + 9 0.344904 1 C pz 4 -0.300267 1 C py + 36 -0.273253 6 Cl py 5 0.218503 1 C pz + 32 -0.208294 6 Cl py 37 0.169375 6 Cl pz + 7 0.165791 1 C px 20 -0.155239 3 H s - Vector 20 Occ=0.000000D+00 E= 3.107851D-01 - MO Center= -3.7D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.906560D-01 + MO Center= -4.3D-01, 1.0D+00, -2.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.958559 1 C s 24 -1.379756 5 H s - 22 -1.359689 4 H s 9 -0.649303 1 C pz - 7 -0.430225 1 C px 8 0.264458 1 C py - 20 -0.178519 3 H s 30 0.174935 6 Cl s + 6 1.178760 1 C s 20 -1.050917 3 H s + 24 -0.746655 5 H s 8 0.500116 1 C py + 7 -0.281795 1 C px 22 -0.219076 4 H s + 4 0.193855 1 C py - Vector 21 Occ=0.000000D+00 E= 3.474376D-01 - MO Center= -3.4D-01, 7.7D-01, -4.7D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 2.620138D-01 + MO Center= -8.8D-01, 5.9D-01, -6.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.519060 4 H s 24 -1.499626 5 H s - 7 -1.237429 1 C px 9 0.740150 1 C pz - 3 -0.244919 1 C px 8 -0.165820 1 C py + 24 1.324525 5 H s 20 -0.851170 3 H s + 7 0.745260 1 C px 9 0.603015 1 C pz + 8 0.550859 1 C py 6 -0.396341 1 C s + 3 0.235739 1 C px 5 0.187610 1 C pz + 4 0.179760 1 C py - Vector 22 Occ=0.000000D+00 E= 4.883582D-01 - MO Center= 3.6D-01, 1.2D+00, 8.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.963022D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.154063 3 H s 9 -1.095001 1 C pz - 6 -0.976256 1 C s 8 -0.579138 1 C py - 7 -0.573602 1 C px 15 -0.364033 2 F s - 24 -0.292762 5 H s 17 0.290556 2 F py - 22 -0.289785 4 H s 5 -0.201915 1 C pz + 22 1.896673 4 H s 6 -1.077937 1 C s + 9 0.828525 1 C pz 7 -0.767350 1 C px + 5 0.205874 1 C pz 3 -0.199041 1 C px + 24 -0.177127 5 H s - Vector 23 Occ=0.000000D+00 E= 7.323987D-01 - MO Center= 3.7D-01, -1.6D+00, 2.5D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.114940D-01 + MO Center= 5.8D-01, -1.7D+00, 8.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.707995 6 Cl s 30 1.695314 6 Cl s - 32 -0.509566 6 Cl py 26 -0.380105 6 Cl s - 36 0.314648 6 Cl py 8 -0.255660 1 C py - 28 0.154175 6 Cl py + 30 1.765725 6 Cl s 34 -1.641622 6 Cl s + 26 -0.416788 6 Cl s 32 -0.209241 6 Cl py + 36 0.192523 6 Cl py 4 -0.180555 1 C py - Vector 24 Occ=0.000000D+00 E= 8.100735D-01 - MO Center= 2.9D-01, -1.1D+00, 2.3D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 7.998571D-01 + MO Center= 2.9D-01, -1.0D+00, 4.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.029823 6 Cl pz 37 -0.947143 6 Cl pz - 31 0.477989 6 Cl px 35 -0.432926 6 Cl px - 36 -0.312517 6 Cl py 29 -0.297234 6 Cl pz - 32 0.279565 6 Cl py 19 0.227634 3 H s - 9 -0.208166 1 C pz 5 0.170481 1 C pz + 31 0.807200 6 Cl px 35 -0.732746 6 Cl px + 33 -0.658878 6 Cl pz 37 0.600815 6 Cl pz + 7 -0.434696 1 C px 9 0.395991 1 C pz + 3 0.322573 1 C px 21 0.311692 4 H s + 5 -0.270409 1 C pz 27 -0.235065 6 Cl px - Vector 25 Occ=0.000000D+00 E= 8.124031D-01 - MO Center= 2.7D-01, -1.1D+00, 1.9D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.167933D-01 + MO Center= 4.6D-01, -1.4D+00, 6.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.033761 6 Cl px 35 -0.952760 6 Cl px - 33 -0.519351 6 Cl pz 37 0.479670 6 Cl pz - 27 -0.298266 6 Cl px 7 -0.252919 1 C px - 23 -0.199340 5 H s 21 0.189710 4 H s - 3 0.167309 1 C px 32 0.151762 6 Cl py + 33 0.722545 6 Cl pz 37 -0.673737 6 Cl pz + 32 0.667942 6 Cl py 31 0.640294 6 Cl px + 36 -0.619263 6 Cl py 35 -0.597034 6 Cl px + 9 -0.211709 1 C pz 29 -0.209155 6 Cl pz + 28 -0.193446 6 Cl py 27 -0.185335 6 Cl px - Vector 26 Occ=0.000000D+00 E= 8.685075D-01 - MO Center= 1.8D-01, -7.6D-01, 1.2D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.874964D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.522511 6 Cl py 34 1.333544 6 Cl s - 32 -1.001737 6 Cl py 8 0.994163 1 C py - 30 -0.883821 6 Cl s 35 -0.351952 6 Cl px - 6 -0.343583 1 C s 4 -0.301142 1 C py - 28 0.277193 6 Cl py 37 -0.255011 6 Cl pz + 32 0.967398 6 Cl py 36 -0.950668 6 Cl py + 33 -0.525522 6 Cl pz 37 0.512804 6 Cl pz + 31 -0.396758 6 Cl px 35 0.390942 6 Cl px + 28 -0.276961 6 Cl py 34 -0.276895 6 Cl s + 30 0.273540 6 Cl s 4 -0.203826 1 C py - Vector 27 Occ=0.000000D+00 E= 9.590052D-01 - MO Center= 6.2D-02, 4.2D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.380082D-01 + MO Center= -1.5D-01, -1.1D-01, -4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.256022 1 C px 9 -0.726012 1 C pz - 3 -0.653143 1 C px 35 -0.549451 6 Cl px - 23 0.479021 5 H s 21 -0.468458 4 H s - 5 0.376463 1 C pz 31 0.349597 6 Cl px - 37 0.321522 6 Cl pz 33 -0.205729 6 Cl pz + 7 0.866746 1 C px 9 -0.870785 1 C pz + 5 0.550146 1 C pz 35 -0.537429 6 Cl px + 3 -0.523667 1 C px 31 0.494047 6 Cl px + 21 -0.466084 4 H s 37 0.462802 6 Cl pz + 33 -0.445545 6 Cl pz 6 0.251392 1 C s - Vector 28 Occ=0.000000D+00 E= 9.855693D-01 - MO Center= -1.1D-01, 3.5D-01, -1.4D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 1.010372D+00 + MO Center= -3.5D-01, 7.0D-01, -6.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.310151 1 C pz 7 0.739923 1 C px - 5 -0.718188 1 C pz 37 -0.541537 6 Cl pz - 3 -0.422530 1 C px 19 -0.400499 3 H s - 33 0.335394 6 Cl pz 21 0.327354 4 H s - 23 0.317667 5 H s 35 -0.304528 6 Cl px + 9 0.728428 1 C pz 7 0.651079 1 C px + 4 0.631109 1 C py 8 -0.626506 1 C py + 3 -0.544081 1 C px 34 -0.510750 6 Cl s + 5 -0.504118 1 C pz 23 0.400418 5 H s + 30 0.383483 6 Cl s 36 -0.318147 6 Cl py center of mass -------------- - x = 0.64577706 y = 0.39550682 z = 1.13737180 + x = 0.67072904 y = 0.72856921 z = 1.47388922 moments of inertia (a.u.) ------------------ - 798.369100255189 -61.321471576055 -48.867362520573 - -61.321471576055 169.817798404257 -246.347522331153 - -48.867362520573 -246.347522331153 681.336718378046 + 1564.166189415075 0.523354578036 -62.805083042120 + 0.523354578036 220.237333112025 -249.829491294637 + -62.805083042120 -249.829491294637 1415.804619138889 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.50 1.25 1.60 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.24 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.35 2.00 1.96 5.91 1.10 2.97 0.90 2.52 + 1 C 6 6.34 1.99 0.39 1.27 1.21 1.48 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.50 + 3 H 1 0.67 0.33 0.34 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.66 0.37 0.29 + 6 Cl 17 17.68 2.00 1.96 5.91 1.08 2.91 0.95 2.87 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -168113,19 +110579,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.534692 0.000000 20.938786 - 1 0 1 0 -2.392769 0.000000 15.051811 - 1 0 0 1 -3.104438 0.000000 37.208014 + 1 1 0 0 -2.125138 0.000000 21.155152 + 1 0 1 0 -4.389120 0.000000 25.032006 + 1 0 0 1 -5.393811 0.000000 46.288761 - 2 2 0 0 -21.227651 0.000000 29.238329 - 2 1 1 0 -5.090448 0.000000 36.788456 - 2 1 0 1 -4.298688 0.000000 47.236735 - 2 0 2 0 -41.046927 0.000000 323.573483 - 2 0 1 1 -13.361411 0.000000 131.324930 - 2 0 0 2 -29.429375 0.000000 113.337957 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -20.541458 0.000000 36.337164 + 2 1 1 0 -5.743123 0.000000 14.022535 + 2 1 0 1 -3.503287 0.000000 64.522889 + 2 0 2 0 -79.415328 0.000000 680.581830 + 2 0 1 1 -23.541015 0.000000 150.009534 + 2 0 0 2 -31.471651 0.000000 165.399502 NWChem Gradients Module ----------------------- @@ -168142,42 +110605,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.121342 1.262210 0.001027 -0.000572 0.000670 -0.000900 - 2 F 1.414052 4.782437 3.412860 -0.000168 0.006114 0.000664 - 3 H 0.694795 2.329134 1.613884 0.001750 -0.003701 0.001748 - 4 H 0.739937 1.676998 -1.794262 0.001034 0.001184 -0.000463 - 5 H -2.153155 1.298372 -0.081759 -0.001045 0.000176 0.000839 - 6 Cl 0.568164 -2.403993 0.396956 -0.000999 -0.004442 -0.001888 + 1 C -0.541750 0.930834 -1.045817 0.028405 -0.060892 0.012544 + 2 F 1.036615 7.488522 3.498534 0.001159 0.005730 0.004088 + 3 H -0.032068 2.965134 0.401865 0.024185 0.083600 0.036266 + 4 H 0.750696 0.982927 -2.690477 0.000974 0.017543 -0.025424 + 5 H -2.691257 0.382354 -1.917615 -0.068936 -0.009464 -0.050817 + 6 Cl 1.002867 -3.075301 1.487240 0.014213 -0.036517 0.023343 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 8 - neb: final energy -595.65223628713056 - neb: running bead 9 + neb: finished bead 5 + neb: final energy -595.51228263382006 + neb: running bead 6 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61621114 0.90764508 -1.19761121 2.000 + 2 1.58743946 8.61834767 4.13780257 1.720 + 3 0.21283781 3.37220285 0.60149606 1.300 + 4 0.75966970 0.98780184 -2.70897058 1.300 + 5 -3.04764360 -0.04348512 -2.32422537 1.300 + 6 1.53148933 -4.04784977 1.75224876 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.353 angstrom**2 + molecular volume = 85.646 angstrom**3 + G(cav/disp) = 1.572 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -168186,31 +110675,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12445849 1.28315214 0.00075027 2.000 - 2 1.80337957 4.52188804 4.00382992 1.720 - 3 0.68800246 2.32140218 1.60619329 1.300 - 4 0.73011690 1.67955068 -1.80015577 1.300 - 5 -2.15444663 1.30535503 -0.09219374 1.300 - 6 0.62680692 -2.31552969 0.49010589 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 189 ) 189 - 2 ( 29, 491 ) 491 - 3 ( 0, 0 ) 0 - 4 ( 11, 168 ) 168 - 5 ( 16, 159 ) 159 - 6 ( 28, 459 ) 459 - number of -cosmo- surface points = 104 - molecular surface = 92.091 angstrom**2 - molecular volume = 56.831 angstrom**3 - G(cav/disp) = 1.320 kcal/mol ...... end of -cosmo- initialization ...... @@ -168246,7 +110710,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 369.0s + Forming initial guess at 370.1s Loading old vectors from job with title : @@ -168254,7 +110718,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 369.0s + Starting SCF solution at 370.2s @@ -168267,290 +110731,278 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.819D+04 #integrals = 1.776D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6526633709 3.95D-03 1.70D-03 362.1 - 2 -595.6526652349 1.04D-04 5.15D-05 362.2 - 3 -595.6526651346 1.43D-05 7.45D-06 362.3 - 4 -595.6526653344 1.50D-06 1.14D-06 362.3 - 5 -595.6526654000 8.90D-07 7.32D-07 362.5 + 1 -595.3518130237 2.60D-01 1.10D-01 370.2 + 2 -595.3655737600 1.41D-01 4.98D-02 370.3 + 3 -595.3689015824 9.80D-03 4.97D-03 370.4 + 4 -595.3689226149 7.36D-04 3.67D-04 370.6 + 5 -595.3689228055 1.25D-04 6.77D-05 370.8 + 6 -595.3689228126 2.96D-05 2.04D-05 371.1 + 7 -595.3689228101 8.46D-06 6.22D-06 371.3 + 8 -595.3689228041 2.59D-06 1.92D-06 371.4 + 9 -595.3689228149 8.12D-07 5.76D-07 371.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6526654000 - (electrostatic) solvation energy = 595.6526654000 (******** kcal/mol) + sol phase energy = -595.3689228149 + (electrostatic) solvation energy = 595.3689228149 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652665399959 - One-electron energy = -1005.866730940153 - Two-electron energy = 320.762688384138 - Nuclear repulsion energy = 82.978449328960 - COSMO energy = 6.472927827097 + Total SCF energy = -595.368922814942 + One-electron energy = -943.589363076534 + Two-electron energy = 290.514891848496 + Nuclear repulsion energy = 51.760213014050 + COSMO energy = 5.945335399046 - Time for solution = 0.5s + Time for solution = 1.4s Final eigenvalues ----------------- 1 - 1 -104.0759 - 2 -25.8135 - 3 -11.2170 - 4 -10.4688 - 5 -7.9325 - 6 -7.9292 - 7 -7.9292 - 8 -1.2384 - 9 -1.0839 - 10 -0.9074 - 11 -0.5998 - 12 -0.5963 - 13 -0.4859 - 14 -0.4338 - 15 -0.4324 - 16 -0.3486 - 17 -0.3485 - 18 -0.3295 - 19 0.1679 - 20 0.3096 - 21 0.3441 - 22 0.4660 - 23 0.7306 - 24 0.8092 - 25 0.8098 - 26 0.8643 - 27 0.9539 - 28 0.9787 + 1 -103.9940 + 2 -25.7457 + 3 -11.3958 + 4 -10.3826 + 5 -7.8456 + 6 -7.8453 + 7 -7.8452 + 8 -1.1933 + 9 -0.9572 + 10 -0.9308 + 11 -0.5818 + 12 -0.5275 + 13 -0.3777 + 14 -0.3764 + 15 -0.3743 + 16 -0.3023 + 17 -0.3023 + 18 -0.3019 + 19 -0.0282 + 20 0.0684 + 21 0.1710 + 22 0.2950 + 23 0.7112 + 24 0.8260 + 25 0.8327 + 26 0.8554 + 27 0.9016 + 28 0.9922 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.238432D+00 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.193334D+00 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.825883 2 F s 10 -0.253023 2 F s - 11 0.230082 2 F s + 15 0.843315 2 F s 10 -0.254356 2 F s + 11 0.224325 2 F s - Vector 9 Occ=2.000000D+00 E=-1.083884D+00 - MO Center= 2.2D-01, -7.2D-01, 1.8D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.572432D-01 + MO Center= 7.6D-01, -2.0D+00, 8.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.508580 6 Cl s 34 0.410284 6 Cl s - 26 -0.404811 6 Cl s 6 0.313539 1 C s + 30 0.545300 6 Cl s 34 0.543849 6 Cl s + 26 -0.453852 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.073708D-01 - MO Center= -5.0D-03, 2.8D-01, 1.8D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-9.308453D-01 + MO Center= -9.8D-02, 3.7D-01, -8.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.591651 1 C s 34 -0.333686 6 Cl s - 30 -0.285163 6 Cl s 26 0.236522 6 Cl s - 1 -0.185448 1 C s 2 0.182402 1 C s + 6 0.612166 1 C s 2 0.230068 1 C s + 1 -0.203558 1 C s 21 0.200032 4 H s - Vector 11 Occ=2.000000D+00 E=-5.997737D-01 - MO Center= -1.5D-01, 5.9D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.817504D-01 + MO Center= -5.7D-01, 4.0D-01, -7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.318138 1 C px 7 0.258273 1 C px - 21 0.218953 4 H s 23 -0.209882 5 H s - 5 -0.204850 1 C pz 9 -0.167992 1 C pz - 22 0.164190 4 H s 24 -0.158192 5 H s + 3 0.352478 1 C px 7 0.302102 1 C px + 6 -0.256181 1 C s 21 0.220831 4 H s + 5 -0.202870 1 C pz 24 -0.191100 5 H s + 22 0.166913 4 H s 23 -0.160509 5 H s - Vector 12 Occ=2.000000D+00 E=-5.962944D-01 - MO Center= 5.6D-02, 7.4D-01, 2.5D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-5.275069D-01 + MO Center= -3.1D-01, 8.1D-01, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.315344 1 C pz 9 0.281383 1 C pz - 19 0.230307 3 H s 3 0.190435 1 C px - 7 0.168366 1 C px + 9 0.294956 1 C pz 5 0.275802 1 C pz + 20 0.247911 3 H s 8 0.244448 1 C py + 4 0.210707 1 C py 19 0.184714 3 H s + 7 0.153637 1 C px - Vector 13 Occ=2.000000D+00 E=-4.859450D-01 - MO Center= 2.2D-01, -6.7D-01, 2.0D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.777359D-01 + MO Center= 8.1D-01, -2.1D+00, 9.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.480814 6 Cl py 36 0.369924 6 Cl py - 8 -0.237064 1 C py 4 -0.226474 1 C py - 28 -0.226504 6 Cl py + 35 0.507134 6 Cl px 31 0.492100 6 Cl px + 27 -0.234272 6 Cl px 36 0.199548 6 Cl py + 32 0.191648 6 Cl py 37 -0.188032 6 Cl pz + 33 -0.181253 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.338149D-01 - MO Center= 3.3D-01, -1.0D+00, 3.0D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.763861D-01 + MO Center= 8.0D-01, -2.1D+00, 9.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.496712 6 Cl pz 37 0.455520 6 Cl pz - 31 0.275903 6 Cl px 35 0.252970 6 Cl px - 29 -0.230147 6 Cl pz + 37 0.541639 6 Cl pz 33 0.524072 6 Cl pz + 29 -0.249719 6 Cl pz 35 0.182835 6 Cl px + 31 0.175308 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.324274D-01 - MO Center= 2.9D-01, -1.1D+00, 2.2D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.742546D-01 + MO Center= 7.8D-01, -2.1D+00, 8.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.499552 6 Cl px 35 0.459211 6 Cl px - 33 -0.290574 6 Cl pz 37 -0.267102 6 Cl pz - 27 -0.231410 6 Cl px + 36 0.531075 6 Cl py 32 0.509991 6 Cl py + 28 -0.243526 6 Cl py 35 -0.200699 6 Cl px + 31 -0.192157 6 Cl px - Vector 16 Occ=2.000000D+00 E=-3.485729D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.022723D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.589357 2 F px 12 0.468264 2 F px - 18 -0.259826 2 F pz 14 -0.206645 2 F pz + 16 0.511751 2 F px 12 0.395326 2 F px + 17 -0.305868 2 F py 18 0.264302 2 F pz + 13 -0.236286 2 F py 14 0.204170 2 F pz - Vector 17 Occ=2.000000D+00 E=-3.484501D-01 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.022704D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.496718 2 F py 13 0.395443 2 F py - 18 -0.379308 2 F pz 14 -0.300650 2 F pz - 16 -0.155664 2 F px + 18 0.481800 2 F pz 16 -0.380405 2 F px + 14 0.372189 2 F pz 12 -0.293864 2 F px + 17 -0.220134 2 F py 13 -0.170057 2 F py - Vector 18 Occ=2.000000D+00 E=-3.295458D-01 - MO Center= 8.6D-01, 2.2D+00, 1.9D+00, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.019111D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.411456 2 F pz 17 0.371116 2 F py - 14 0.336167 2 F pz 20 -0.319469 3 H s - 6 0.310540 1 C s 13 0.302771 2 F py - 9 0.213085 1 C pz 16 0.190174 2 F px - 12 0.155442 2 F px + 17 0.532063 2 F py 13 0.410754 2 F py + 18 0.351037 2 F pz 14 0.270994 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.678805D-01 - MO Center= 7.8D-02, -3.4D-02, 8.9D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-2.823526D-02 + MO Center= -2.8D-01, 4.3D-01, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.883324 1 C py 6 -0.802988 1 C s - 36 0.770745 6 Cl py 34 0.476693 6 Cl s - 4 0.341790 1 C py 32 0.303202 6 Cl py - 7 -0.162910 1 C px 35 -0.160037 6 Cl px + 6 0.417080 1 C s 8 -0.401077 1 C py + 9 0.339020 1 C pz 20 -0.322271 3 H s + 4 -0.261916 1 C py 24 -0.245222 5 H s + 5 0.232235 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.096351D-01 - MO Center= -3.7D-01, 7.8D-01, -4.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 6.840575D-02 + MO Center= -3.7D-01, 1.0D+00, -3.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.956605 1 C s 24 -1.377106 5 H s - 22 -1.362030 4 H s 9 -0.652367 1 C pz - 7 -0.428669 1 C px 8 0.260826 1 C py - 20 -0.178374 3 H s 30 0.178697 6 Cl s + 20 0.714945 3 H s 6 -0.584521 1 C s + 8 -0.467448 1 C py 24 0.458410 5 H s + 4 -0.258881 1 C py 7 0.256331 1 C px + 19 0.186618 3 H s - Vector 21 Occ=0.000000D+00 E= 3.440625D-01 - MO Center= -3.5D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.710024D-01 + MO Center= -9.4D-01, 4.4D-01, -7.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.515233 4 H s 24 -1.501860 5 H s - 7 -1.238039 1 C px 9 0.737519 1 C pz - 3 -0.244271 1 C px 8 -0.162589 1 C py + 24 1.004279 5 H s 20 -0.571886 3 H s + 7 0.553356 1 C px 9 0.450561 1 C pz + 8 0.417835 1 C py 6 -0.319222 1 C s + 3 0.253708 1 C px 4 0.198419 1 C py + 5 0.197692 1 C pz 23 0.159762 5 H s - Vector 22 Occ=0.000000D+00 E= 4.659933D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.950276D-01 + MO Center= 4.1D-01, 5.2D-01, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.070238 3 H s 9 -1.089269 1 C pz - 6 -0.927774 1 C s 7 -0.571910 1 C px - 8 -0.540511 1 C py 22 -0.316059 4 H s - 24 -0.314323 5 H s 15 -0.274205 2 F s - 18 0.212829 2 F pz 5 -0.209504 1 C pz + 22 1.975446 4 H s 6 -1.260999 1 C s + 9 0.784008 1 C pz 7 -0.765454 1 C px + 3 -0.203781 1 C px 5 0.190399 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.305996D-01 - MO Center= 4.1D-01, -1.6D+00, 3.1D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.111918D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.718878 6 Cl s 30 1.695748 6 Cl s - 32 -0.505776 6 Cl py 26 -0.379022 6 Cl s - 36 0.303664 6 Cl py 8 -0.264474 1 C py - 28 0.153099 6 Cl py + 30 1.725247 6 Cl s 34 -1.583212 6 Cl s + 26 -0.413926 6 Cl s 4 -0.285307 1 C py + 5 0.184124 1 C pz 8 0.154132 1 C py - Vector 24 Occ=0.000000D+00 E= 8.092327D-01 - MO Center= 3.1D-01, -1.0D+00, 2.6D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.259911D-01 + MO Center= 5.8D-01, -1.7D+00, 6.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.978299 6 Cl pz 37 -0.902624 6 Cl pz - 31 0.566129 6 Cl px 35 -0.516790 6 Cl px - 36 -0.337868 6 Cl py 32 0.318996 6 Cl py - 29 -0.282000 6 Cl pz 19 0.218701 3 H s - 9 -0.198412 1 C pz 27 -0.163281 6 Cl px + 32 0.761448 6 Cl py 36 -0.672491 6 Cl py + 33 -0.661800 6 Cl pz 37 0.590020 6 Cl pz + 30 -0.467514 6 Cl s 34 0.451739 6 Cl s + 4 -0.398276 1 C py 7 -0.348304 1 C px + 3 0.285953 1 C px 8 0.269793 1 C py - Vector 25 Occ=0.000000D+00 E= 8.098186D-01 - MO Center= 2.9D-01, -1.0D+00, 2.4D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.327180D-01 + MO Center= 3.5D-01, -1.1D+00, 3.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.985466 6 Cl px 35 -0.910512 6 Cl px - 33 -0.611766 6 Cl pz 37 0.565627 6 Cl pz - 27 -0.284109 6 Cl px 7 -0.239861 1 C px - 21 0.197259 4 H s 23 -0.192331 5 H s - 29 0.176363 6 Cl pz 3 0.159720 1 C px + 31 0.774004 6 Cl px 35 -0.703676 6 Cl px + 9 0.652225 1 C pz 7 -0.501863 1 C px + 5 -0.471890 1 C pz 33 -0.446622 6 Cl pz + 37 0.414222 6 Cl pz 21 0.341917 4 H s + 32 -0.312296 6 Cl py 3 0.278855 1 C px - Vector 26 Occ=0.000000D+00 E= 8.642882D-01 - MO Center= 2.1D-01, -7.3D-01, 1.7D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.554184D-01 + MO Center= 7.7D-01, -2.0D+00, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.524885 6 Cl py 34 1.352932 6 Cl s - 8 1.000173 1 C py 32 -0.994657 6 Cl py - 30 -0.882268 6 Cl s 35 -0.375279 6 Cl px - 6 -0.356722 1 C s 4 -0.303478 1 C py - 37 -0.293682 6 Cl pz 28 0.275846 6 Cl py + 31 0.733212 6 Cl px 32 0.707081 6 Cl py + 35 -0.682795 6 Cl px 33 0.670336 6 Cl pz + 36 -0.657441 6 Cl py 37 -0.624119 6 Cl pz + 27 -0.212586 6 Cl px 28 -0.205070 6 Cl py + 29 -0.194352 6 Cl pz 9 -0.171861 1 C pz - Vector 27 Occ=0.000000D+00 E= 9.538712D-01 - MO Center= 6.7D-02, 4.4D-01, 1.7D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.015878D-01 + MO Center= 1.0D-01, -6.4D-01, 9.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.260592 1 C px 9 -0.725559 1 C pz - 3 -0.655056 1 C px 35 -0.556492 6 Cl px - 23 0.476175 5 H s 21 -0.468021 4 H s - 5 0.376074 1 C pz 31 0.348502 6 Cl px - 37 0.321633 6 Cl pz 33 -0.201469 6 Cl pz + 9 0.817114 1 C pz 7 -0.721325 1 C px + 31 -0.569294 6 Cl px 33 0.570766 6 Cl pz + 35 0.549707 6 Cl px 37 -0.546969 6 Cl pz + 5 -0.501760 1 C pz 21 0.446762 4 H s + 3 0.415165 1 C px 6 -0.273967 1 C s - Vector 28 Occ=0.000000D+00 E= 9.786835D-01 - MO Center= -1.0D-01, 3.7D-01, -1.2D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.921513D-01 + MO Center= -3.9D-01, 6.2D-01, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.351250 1 C pz 7 0.748019 1 C px - 5 -0.717120 1 C pz 37 -0.534774 6 Cl pz - 19 -0.439234 3 H s 3 -0.407483 1 C px - 33 0.318922 6 Cl pz 21 0.314073 4 H s - 23 0.302420 5 H s 35 -0.291521 6 Cl px + 20 -0.904038 3 H s 24 0.896714 5 H s + 7 0.863919 1 C px 8 0.843302 1 C py + 9 0.650342 1 C pz 4 -0.585026 1 C py + 3 -0.561933 1 C px 19 0.464451 3 H s + 5 -0.461594 1 C pz 23 -0.388367 5 H s center of mass -------------- - x = 0.78190877 y = 0.37226573 z = 1.34692612 + x = 1.07590293 y = 0.54251064 z = 1.75455527 moments of inertia (a.u.) ------------------ - 789.816470003234 -82.185547850694 -75.247987186351 - -82.185547850694 232.890774132007 -270.287014443798 - -75.247987186351 -270.287014443798 635.372640810092 + 2236.795484397896 2.228677329355 -102.445539486471 + 2.228677329355 315.254157936751 -350.209208686797 + -102.445539486471 -350.209208686797 2050.694503744722 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.31 2.00 1.96 5.91 1.10 2.97 0.89 2.47 + 1 C 6 6.24 1.99 0.42 1.14 1.27 1.42 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.59 0.21 0.38 + 4 H 1 0.64 0.47 0.17 + 5 H 1 0.61 0.26 0.35 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -168559,19 +111011,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.932270 0.000000 25.403056 - 1 0 1 0 -2.411808 0.000000 14.338208 - 1 0 0 1 -3.757133 0.000000 44.084615 + 1 1 0 0 -3.596121 0.000000 34.549871 + 1 0 1 0 -3.509260 0.000000 18.514073 + 1 0 0 1 -7.041065 0.000000 55.411085 - 2 2 0 0 -22.291324 0.000000 41.689676 - 2 1 1 0 -6.475460 0.000000 47.771380 - 2 1 0 1 -6.499551 0.000000 70.195063 - 2 0 2 0 -39.119120 0.000000 294.968392 - 2 0 1 1 -15.263824 0.000000 144.241904 - 2 0 0 2 -33.423135 0.000000 154.188272 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -22.598562 0.000000 74.741316 + 2 1 1 0 -7.349025 0.000000 15.987745 + 2 1 0 1 -6.746134 0.000000 114.318352 + 2 0 2 0 -105.190091 0.000000 964.322054 + 2 0 1 1 -29.183082 0.000000 193.302389 + 2 0 0 2 -36.953121 0.000000 227.997056 NWChem Gradients Module ----------------------- @@ -168588,168 +111037,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.124458 1.283152 0.000750 -0.000715 -0.001479 -0.001698 - 2 F 1.803380 4.521888 4.003830 0.002486 0.007244 0.006319 - 3 H 0.688002 2.321402 1.606193 -0.000050 -0.002813 -0.001163 - 4 H 0.730117 1.679551 -1.800156 0.000103 -0.000230 -0.001095 - 5 H -2.154447 1.305355 -0.092194 -0.000872 -0.000335 -0.000367 - 6 Cl 0.626807 -2.315530 0.490106 -0.000952 -0.002387 -0.001996 + 1 C -0.616211 0.907645 -1.197611 0.065444 -0.061717 -0.032825 + 2 F 1.587439 8.618348 4.137803 0.000262 0.000958 0.000638 + 3 H 0.212838 3.372203 0.601496 0.031300 0.084136 0.041036 + 4 H 0.759670 0.987802 -2.708971 -0.012791 -0.003581 0.001669 + 5 H -3.047644 -0.043485 -2.324225 -0.082149 -0.024684 -0.054819 + 6 Cl 1.531489 -4.047850 1.752249 -0.002065 0.004888 0.044302 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | + | WALL | 0.01 | 0.01 | ---------------------------------------- - neb: finished bead 9 - neb: final energy -595.65266539995866 - neb: sum0a,sum0b,sum0,sum0_old= 7.5855374819913035E-003 6.0715335211565958E-003 6.0715335211565958E-003 7.5855374819913035E-003 1 T 0.10000000000000002 - neb: imax,Gmax= 44 1.9670703974971230E-002 - - neb: Path Energy # 9 - neb: ---------------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.75988275937630 - neb: 3 -595.74300505799749 - neb: 4 -595.68912321693767 - neb: 5 -595.64377220697634 - neb: 6 -595.64308473531537 - neb: 7 -595.64894958536206 - neb: 8 -595.65223628713056 - neb: 9 -595.65266539995866 - neb: 10 -595.64653344787507 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 6 - energy= -595.76264208007558 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 - 6 - energy= -595.75988275937630 -C -0.121304 1.214096 0.029133 -F -0.227756 2.626693 0.191621 -H 0.436323 0.909651 0.889161 -H 0.407122 0.954838 -0.879988 -H -1.092046 0.741715 -0.000379 -Cl 0.315958 -1.805833 0.162438 - 6 - energy= -595.74300505799749 -C -0.103920 1.189116 0.050468 -F -0.067378 2.617099 0.470590 -H 0.442372 0.883658 0.895593 -H 0.398608 0.969262 -0.895900 -H -1.107607 0.755851 -0.008573 -Cl 0.327466 -1.675289 0.184131 - 6 - energy= -595.68912321693767 -C -0.092581 1.059389 0.037267 -F 0.080437 2.658399 0.730845 -H 0.440979 0.962693 0.917184 -H 0.410577 0.945749 -0.918782 -H -1.126737 0.732522 -0.012506 -Cl 0.315158 -1.589423 0.175321 - 6 - energy= -595.64377220697634 -C -0.081074 0.866797 0.010889 -F 0.198675 2.724270 0.949221 -H 0.418030 1.079368 0.905272 -H 0.413897 0.922187 -0.939111 -H -1.141422 0.709857 -0.023056 -Cl 0.303633 -1.507429 0.168570 - 6 - energy= -595.64308473531537 -C -0.064855 0.706870 0.001031 -F 0.343747 2.736448 1.198498 -H 0.383219 1.186846 0.871825 -H 0.408499 0.900618 -0.946240 -H -1.140523 0.692395 -0.032450 -Cl 0.291909 -1.398211 0.164312 - 6 - energy= -595.64894958536206 -C -0.063723 0.668032 0.000325 -F 0.541099 2.654669 1.499290 -H 0.370207 1.228379 0.856606 -H 0.396742 0.887347 -0.948671 -H -1.140422 0.686837 -0.037165 -Cl 0.286873 -1.323431 0.179797 - 6 - energy= -595.65223628713056 -C -0.064211 0.667932 0.000543 -F 0.748284 2.530756 1.806007 -H 0.367670 1.232524 0.854030 -H 0.391558 0.887429 -0.949482 -H -1.139400 0.687069 -0.043265 -Cl 0.300659 -1.272138 0.210060 - 6 - energy= -595.65266539995866 -C -0.065861 0.679015 0.000397 -F 0.954307 2.392879 2.118735 -H 0.364075 1.228433 0.849961 -H 0.386361 0.888780 -0.952601 -H -1.140084 0.690764 -0.048787 -Cl 0.331692 -1.225325 0.259353 - 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 - - - NEB Method - algorithm = 3 (QN Fixed Point - Damped Verlet) - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 6 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+01 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 9 -595.679877 -595.643772 -595.762642 -595.643085 0.01967 0.00581 0.00548 0.02016 370.0 - - - it,converged= 9 F - neb: iteration # 10 - neb: using fixed point - neb: ||,= 6.7354784189977701E-002 5.2110203459919548E-002 - neb: taking fixed point step, running internal beads - neb: running bead 2 + neb: finished bead 6 + neb: final energy -595.36892281494181 + neb: running bead 7 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58900362 0.81695127 -1.23269188 2.000 + 2 1.93168214 9.85326772 4.92421758 1.720 + 3 0.36055159 3.75792050 0.92539022 1.300 + 4 0.75933745 0.98572032 -2.72308653 1.300 + 5 -3.35814179 -0.07083001 -2.81704047 1.300 + 6 2.00190520 -4.97721584 2.45029077 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 149 + molecular surface = 153.182 angstrom**2 + molecular volume = 91.849 angstrom**3 + G(cav/disp) = 1.626 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -168758,917 +111107,6 @@ Cl 0.362171 -1.189840 0.319491 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.22726594 2.29504559 0.05962564 2.000 - 2 -0.42857830 4.96416988 0.36563063 1.720 - 3 0.82636027 1.70705078 1.68096210 1.300 - 4 0.77066533 1.81296077 -1.66004151 1.300 - 5 -2.06320823 1.40874058 0.00199181 1.300 - 6 0.59863938 -3.41210710 0.30854975 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 171 ) 171 - 2 ( 22, 358 ) 358 - 3 ( 10, 129 ) 129 - 4 ( 11, 148 ) 148 - 5 ( 14, 140 ) 140 - 6 ( 28, 508 ) 508 - number of -cosmo- surface points = 105 - molecular surface = 89.981 angstrom**2 - molecular volume = 55.517 angstrom**3 - G(cav/disp) = 1.310 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 370.0s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 370.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.830D+04 #integrals = 1.682D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7600685496 7.93D-03 2.36D-03 363.1 - 2 -595.7600726240 1.27D-04 4.50D-05 363.2 - 3 -595.7600725270 1.71D-05 6.86D-06 363.3 - 4 -595.7600726963 1.94D-06 7.01D-07 363.4 - 5 -595.7600725746 5.22D-07 2.11D-07 363.4 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7600725746 - (electrostatic) solvation energy = 595.7600725746 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.760072574629 - One-electron energy = -1003.298852907551 - Two-electron energy = 319.073258501321 - Nuclear repulsion energy = 81.908444520513 - COSMO energy = 6.557077311088 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9721 - 2 -26.1080 - 3 -11.2216 - 4 -10.3611 - 5 -7.8239 - 6 -7.8239 - 7 -7.8239 - 8 -1.5358 - 9 -0.9477 - 10 -0.9255 - 11 -0.6617 - 12 -0.6551 - 13 -0.6208 - 14 -0.5067 - 15 -0.5044 - 16 -0.3624 - 17 -0.3623 - 18 -0.3590 - 19 0.3026 - 20 0.3506 - 21 0.3643 - 22 0.3813 - 23 0.7443 - 24 0.8667 - 25 0.8730 - 26 0.8833 - 27 0.9553 - 28 0.9589 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.477497D-01 - MO Center= 1.8D-01, -8.7D-01, 1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.463491 6 Cl s 30 0.460054 6 Cl s - 26 -0.384812 6 Cl s 6 0.306996 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.255408D-01 - MO Center= 1.4D-02, 3.4D-01, 8.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.482505 1 C s 34 -0.324102 6 Cl s - 30 -0.308637 6 Cl s 26 0.261217 6 Cl s - 15 -0.237626 2 F s 2 0.177346 1 C s - 1 -0.167259 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.617406D-01 - MO Center= -1.7D-01, 1.9D+00, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.327231 2 F pz 14 0.304285 2 F pz - 16 0.240583 2 F px 12 0.223409 2 F px - 5 0.219004 1 C pz 9 0.207362 1 C pz - - Vector 12 Occ=2.000000D+00 E=-6.551457D-01 - MO Center= -2.0D-01, 2.0D+00, 5.4D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.346221 2 F px 12 0.321388 2 F px - 18 -0.241550 2 F pz 14 -0.223988 2 F pz - 7 0.212037 1 C px 3 0.209260 1 C px - - Vector 13 Occ=2.000000D+00 E=-6.208008D-01 - MO Center= -1.8D-01, 2.1D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.477177 2 F py 13 0.402865 2 F py - 4 -0.269732 1 C py 15 0.150678 2 F s - - Vector 14 Occ=2.000000D+00 E=-5.067128D-01 - MO Center= -1.6D-01, 1.7D+00, 2.6D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.341272 2 F px 12 0.286689 2 F px - 18 0.284935 2 F pz 14 0.239806 2 F pz - 3 -0.231862 1 C px 19 -0.218296 3 H s - 20 -0.214231 3 H s 5 -0.195498 1 C pz - 24 0.177551 5 H s 23 0.165630 5 H s - - Vector 15 Occ=2.000000D+00 E=-5.044499D-01 - MO Center= -1.3D-01, 1.7D+00, -7.6D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.327701 2 F pz 14 0.274963 2 F pz - 16 -0.275621 2 F px 22 0.243240 4 H s - 5 -0.231103 1 C pz 12 -0.231025 2 F px - 21 0.224374 4 H s 3 0.196591 1 C px - 24 -0.165185 5 H s 23 -0.153936 5 H s - - Vector 16 Occ=2.000000D+00 E=-3.624349D-01 - MO Center= 3.2D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.557171 6 Cl pz 33 0.527371 6 Cl pz - 29 -0.252438 6 Cl pz 35 -0.157098 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.622858D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.559239 6 Cl px 31 0.529678 6 Cl px - 27 -0.253506 6 Cl px 37 0.159732 6 Cl pz - 33 0.151350 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.589527D-01 - MO Center= 3.1D-01, -1.8D+00, 1.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.574375 6 Cl py 32 0.551456 6 Cl py - 28 -0.263108 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 3.025585D-01 - MO Center= -6.0D-02, 9.8D-01, 5.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.872531 1 C s 20 -1.100958 3 H s - 22 -1.002353 4 H s 24 -0.983547 5 H s - 8 -0.895269 1 C py 15 0.270224 2 F s - 4 -0.210266 1 C py - - Vector 20 Occ=0.000000D+00 E= 3.506190D-01 - MO Center= -1.4D-01, 1.1D+00, -2.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.058087 4 H s 6 1.024421 1 C s - 9 -0.852454 1 C pz 20 0.820738 3 H s - 24 -0.818710 5 H s 8 0.444132 1 C py - 15 -0.438300 2 F s 7 -0.434842 1 C px - 17 0.359233 2 F py 5 -0.187135 1 C pz - - Vector 21 Occ=0.000000D+00 E= 3.642806D-01 - MO Center= -4.2D-01, 8.5D-01, -3.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.559209 5 H s 22 -1.394009 4 H s - 7 1.214111 1 C px 9 -0.641472 1 C pz - 3 0.283121 1 C px 5 -0.151321 1 C pz - 16 -0.150869 2 F px - - Vector 22 Occ=0.000000D+00 E= 3.813287D-01 - MO Center= 2.5D-01, 1.1D+00, 6.2D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.581978 3 H s 9 -0.933488 1 C pz - 6 -0.903664 1 C s 8 -0.546341 1 C py - 7 -0.509852 1 C px 15 0.495595 2 F s - 24 -0.408300 5 H s 17 -0.391988 2 F py - 22 -0.341325 4 H s 5 -0.206310 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.443350D-01 - MO Center= 2.9D-01, -1.7D+00, 1.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743061 6 Cl s 34 -1.607733 6 Cl s - 26 -0.416066 6 Cl s 6 -0.403504 1 C s - 4 -0.263891 1 C py 32 -0.197706 6 Cl py - 20 0.191927 3 H s 36 0.177681 6 Cl py - 8 0.150868 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.667353D-01 - MO Center= 2.6D-01, -1.4D+00, 1.7D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.868905 6 Cl px 35 -0.801814 6 Cl px - 33 -0.757115 6 Cl pz 37 0.698430 6 Cl pz - 7 -0.407605 1 C px 9 0.351724 1 C pz - 27 -0.252651 6 Cl px 21 0.250534 4 H s - 29 0.220163 6 Cl pz 23 -0.187978 5 H s - - Vector 25 Occ=0.000000D+00 E= 8.730322D-01 - MO Center= 2.8D-01, -1.4D+00, 1.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.836541 6 Cl pz 31 0.775236 6 Cl px - 37 -0.775819 6 Cl pz 35 -0.717453 6 Cl px - 9 -0.356803 1 C pz 7 -0.305686 1 C px - 32 -0.249665 6 Cl py 29 -0.242908 6 Cl pz - 27 -0.225206 6 Cl px 36 0.217404 6 Cl py - - Vector 26 Occ=0.000000D+00 E= 8.833329D-01 - MO Center= 1.9D-01, -1.0D+00, 1.2D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.000546 6 Cl py 36 -0.901099 6 Cl py - 4 -0.487992 1 C py 8 0.368884 1 C py - 33 0.335524 6 Cl pz 6 -0.333053 1 C s - 37 -0.316780 6 Cl pz 28 -0.292233 6 Cl py - 20 0.247390 3 H s 19 0.201188 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.552615D-01 - MO Center= -1.3D-01, 1.0D+00, -7.7D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.171116 1 C pz 7 0.820219 1 C px - 5 -0.620952 1 C pz 19 -0.520293 3 H s - 3 -0.435523 1 C px 23 0.312161 5 H s - 33 0.306149 6 Cl pz 37 -0.307177 6 Cl pz - 21 0.233252 4 H s 31 0.202308 6 Cl px - - Vector 28 Occ=0.000000D+00 E= 9.588614D-01 - MO Center= -4.1D-02, 8.8D-01, 1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.092652 1 C px 9 -0.764571 1 C pz - 3 -0.600127 1 C px 21 -0.478067 4 H s - 23 0.432658 5 H s 5 0.423032 1 C pz - 31 0.361264 6 Cl px 35 -0.362826 6 Cl px - 33 -0.260224 6 Cl pz 37 0.261059 6 Cl pz - - - center of mass - -------------- - x = 0.13906807 y = 0.10873476 z = 0.26778420 - - moments of inertia (a.u.) - ------------------ - 952.531216949941 119.249648302580 -0.856642065803 - 119.249648302580 27.473269080600 2.837360043570 - -0.856642065803 2.837360043570 966.825581489384 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.19 1.99 0.38 1.54 1.02 1.26 - 2 F 9 9.46 1.98 0.44 2.46 1.55 3.02 - 3 H 1 0.78 0.49 0.29 - 4 H 1 0.79 0.49 0.31 - 5 H 1 0.79 0.49 0.30 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.14 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.505093 0.000000 4.489887 - 1 0 1 0 2.236004 0.000000 5.370734 - 1 0 0 1 -0.425592 0.000000 8.916688 - - 2 2 0 0 -20.554630 0.000000 13.588913 - 2 1 1 0 2.773868 0.000000 -57.100603 - 2 1 0 1 -0.078174 0.000000 1.754087 - 2 0 2 0 -40.213977 0.000000 459.497721 - 2 0 1 1 0.397475 0.000000 -0.878443 - 2 0 0 2 -20.254117 0.000000 8.424329 - - - Parallel integral file used 5 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.227266 2.295046 0.059626 -0.000681 -0.001773 -0.003597 - 2 F -0.428578 4.964170 0.365631 0.006562 -0.000681 0.010575 - 3 H 0.826360 1.707051 1.680962 -0.000275 0.011024 0.000186 - 4 H 0.770665 1.812961 -1.660042 -0.004762 -0.009731 -0.004243 - 5 H -2.063208 1.408741 0.001992 -0.000122 -0.005897 -0.003368 - 6 Cl 0.598639 -3.412107 0.308550 -0.000722 0.007057 0.000447 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.36 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -595.76007257462925 - neb: running bead 3 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.19139143 2.24883494 0.10563054 2.000 - 2 -0.12042694 4.94041554 0.89968054 1.720 - 3 0.84236455 1.65447116 1.69642583 1.300 - 4 0.75439045 1.84284772 -1.68547579 1.300 - 5 -2.08996044 1.43955071 -0.00961723 1.300 - 6 0.61782785 -3.16471685 0.34549619 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 17, 167 ) 167 - 2 ( 24, 365 ) 365 - 3 ( 10, 119 ) 119 - 4 ( 9, 148 ) 148 - 5 ( 14, 146 ) 146 - 6 ( 28, 501 ) 501 - number of -cosmo- surface points = 102 - molecular surface = 89.363 angstrom**2 - molecular volume = 55.088 angstrom**3 - G(cav/disp) = 1.307 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 370.9s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 370.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 102 -rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 102 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.904D+04 #integrals = 1.737D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.7438493671 1.32D-02 3.75D-03 364.0 - 2 -595.7438639224 1.41D-04 6.02D-05 364.1 - 3 -595.7438640922 1.26D-05 5.21D-06 364.2 - 4 -595.7438642376 2.82D-06 9.22D-07 364.2 - 5 -595.7438641179 6.78D-07 2.54D-07 364.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.7438641179 - (electrostatic) solvation energy = 595.7438641179 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.743864117861 - One-electron energy = -1005.673462918972 - Two-electron energy = 320.362913234533 - Nuclear repulsion energy = 82.963137221152 - COSMO energy = 6.603548345427 - - Time for solution = 0.4s - - - Final eigenvalues - ----------------- - - 1 - 1 -103.9718 - 2 -26.0931 - 3 -11.2234 - 4 -10.3608 - 5 -7.8236 - 6 -7.8236 - 7 -7.8236 - 8 -1.5088 - 9 -0.9509 - 10 -0.9201 - 11 -0.6552 - 12 -0.6340 - 13 -0.5941 - 14 -0.5048 - 15 -0.5040 - 16 -0.3626 - 17 -0.3625 - 18 -0.3571 - 19 0.2960 - 20 0.3192 - 21 0.3600 - 22 0.3912 - 23 0.7454 - 24 0.8642 - 25 0.8759 - 26 0.9013 - 27 0.9585 - 28 0.9687 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.509213D-01 - MO Center= 2.1D-01, -8.2D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.462924 6 Cl s 34 0.464936 6 Cl s - 26 -0.387086 6 Cl s 6 0.302386 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.201121D-01 - MO Center= 3.9D-02, 3.7D-01, 1.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.494070 1 C s 34 -0.323452 6 Cl s - 30 -0.303014 6 Cl s 26 0.257570 6 Cl s - 15 -0.224640 2 F s 2 0.179938 1 C s - 1 -0.170157 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.552424D-01 - MO Center= -7.7D-02, 1.8D+00, 2.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.254125 2 F pz 5 0.249857 1 C pz - 14 0.236812 2 F pz 17 -0.216711 2 F py - 9 0.211535 1 C pz 13 -0.193595 2 F py - 16 0.185895 2 F px 12 0.171975 2 F px - 19 0.154644 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.339885D-01 - MO Center= -1.1D-01, 1.9D+00, 2.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.356363 2 F px 12 0.328015 2 F px - 7 0.231166 1 C px 3 0.222533 1 C px - 18 -0.211404 2 F pz 14 -0.194656 2 F pz - - Vector 13 Occ=2.000000D+00 E=-5.940890D-01 - MO Center= -5.4D-02, 2.1D+00, 3.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.391759 2 F py 13 0.327090 2 F py - 18 0.298345 2 F pz 14 0.257381 2 F pz - 4 -0.246458 1 C py 8 -0.161931 1 C py - - Vector 14 Occ=2.000000D+00 E=-5.047913D-01 - MO Center= -2.1D-01, 1.7D+00, 1.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.440695 2 F px 12 0.371577 2 F px - 3 -0.293873 1 C px 24 0.237445 5 H s - 23 0.212602 5 H s 22 -0.156282 4 H s - 7 -0.153012 1 C px - - Vector 15 Occ=2.000000D+00 E=-5.039846D-01 - MO Center= 6.3D-02, 1.8D+00, 3.0D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.398236 2 F pz 14 0.337593 2 F pz - 5 -0.278248 1 C pz 17 -0.235031 2 F py - 19 -0.202938 3 H s 13 -0.194469 2 F py - 22 0.179496 4 H s 20 -0.168351 3 H s - 21 0.159794 4 H s 9 -0.158315 1 C pz - - Vector 16 Occ=2.000000D+00 E=-3.626471D-01 - MO Center= 3.2D-01, -1.7D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.547034 6 Cl pz 33 0.517434 6 Cl pz - 29 -0.247726 6 Cl pz 35 0.182799 6 Cl px - 31 0.173032 6 Cl px - - Vector 17 Occ=2.000000D+00 E=-3.624627D-01 - MO Center= 3.2D-01, -1.7D+00, 1.8D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.552535 6 Cl px 31 0.522638 6 Cl px - 27 -0.250196 6 Cl px 37 -0.179142 6 Cl pz - 33 -0.169341 6 Cl pz - - Vector 18 Occ=2.000000D+00 E=-3.570628D-01 - MO Center= 3.2D-01, -1.6D+00, 1.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.572055 6 Cl py 32 0.547115 6 Cl py - 28 -0.261036 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 2.959995D-01 - MO Center= 1.6D-02, 1.2D+00, 2.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.279196 1 C s 20 -1.180674 3 H s - 8 -0.969556 1 C py 24 -0.587391 5 H s - 22 -0.558131 4 H s 15 0.391666 2 F s - 4 -0.295097 1 C py 17 -0.283338 2 F py - 7 0.220647 1 C px 9 0.162307 1 C pz - - Vector 20 Occ=0.000000D+00 E= 3.191826D-01 - MO Center= -3.2D-01, 9.8D-01, -4.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.723998 1 C s 22 -1.182168 4 H s - 24 -1.155158 5 H s 9 -0.577632 1 C pz - 7 -0.342834 1 C px 15 -0.273831 2 F s - 17 0.268604 2 F py 30 0.178463 6 Cl s - 18 0.164172 2 F pz 1 -0.155478 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.599812D-01 - MO Center= -3.4D-01, 8.9D-01, -3.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -1.452713 5 H s 22 1.432989 4 H s - 7 -1.164186 1 C px 9 0.658810 1 C pz - 3 -0.280367 1 C px 5 0.160066 1 C pz - 8 -0.153342 1 C py - - Vector 22 Occ=0.000000D+00 E= 3.911778D-01 - MO Center= 3.1D-01, 9.8D-01, 6.8D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.824169 3 H s 9 -1.166385 1 C pz - 6 -0.804058 1 C s 7 -0.620878 1 C px - 22 -0.539819 4 H s 24 -0.507506 5 H s - 15 0.403022 2 F s 8 -0.368054 1 C py - 17 -0.338331 2 F py 5 -0.242106 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.453613D-01 - MO Center= 3.1D-01, -1.6D+00, 1.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.735132 6 Cl s 34 -1.596486 6 Cl s - 26 -0.415069 6 Cl s 6 -0.360146 1 C s - 4 -0.256352 1 C py 32 -0.239405 6 Cl py - 36 0.221002 6 Cl py 20 0.211106 3 H s - 8 0.167528 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.641702D-01 - MO Center= 2.7D-01, -1.2D+00, 1.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.928376 6 Cl px 35 -0.852148 6 Cl px - 33 -0.665847 6 Cl pz 37 0.611219 6 Cl pz - 7 -0.430524 1 C px 9 0.323386 1 C pz - 27 -0.270293 6 Cl px 21 0.248470 4 H s - 23 -0.215169 5 H s 29 0.193859 6 Cl pz - - Vector 25 Occ=0.000000D+00 E= 8.758951D-01 - MO Center= 2.8D-01, -1.4D+00, 1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.941297 6 Cl pz 37 -0.875195 6 Cl pz - 31 0.697237 6 Cl px 35 -0.646575 6 Cl px - 9 -0.471737 1 C pz 7 -0.317038 1 C px - 29 -0.273173 6 Cl pz 20 0.250104 3 H s - 27 -0.202440 6 Cl px 19 0.181798 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.012554D-01 - MO Center= 2.1D-01, -9.3D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.055055 6 Cl py 36 -0.951810 6 Cl py - 4 -0.477574 1 C py 8 0.362842 1 C py - 28 -0.307521 6 Cl py 6 -0.288118 1 C s - 20 0.252794 3 H s 33 0.216505 6 Cl pz - 37 -0.210842 6 Cl pz 19 0.170435 3 H s - - Vector 27 Occ=0.000000D+00 E= 9.584985D-01 - MO Center= -1.4D-01, 9.9D-01, -5.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.283947 1 C pz 7 0.774668 1 C px - 5 -0.651970 1 C pz 19 -0.500331 3 H s - 3 -0.405670 1 C px 37 -0.337497 6 Cl pz - 33 0.330598 6 Cl pz 23 0.279103 5 H s - 21 0.269244 4 H s 20 -0.206309 3 H s - - Vector 28 Occ=0.000000D+00 E= 9.686898D-01 - MO Center= 6.2D-04, 8.2D-01, 1.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.102249 1 C px 9 -0.657816 1 C pz - 3 -0.627025 1 C px 21 -0.458163 4 H s - 23 0.452857 5 H s 35 -0.415979 6 Cl px - 31 0.405020 6 Cl px 5 0.375325 1 C pz - 37 0.259430 6 Cl pz 33 -0.253170 6 Cl pz - - - center of mass - -------------- - x = 0.23949666 y = 0.21966724 z = 0.44126228 - - moments of inertia (a.u.) - ------------------ - 891.579449508440 88.697055330397 1.948652578704 - 88.697055330397 27.812690825874 -42.056684016935 - 1.948652578704 -42.056684016935 895.360131148338 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.22 1.99 0.38 1.52 1.04 1.29 - 2 F 9 9.47 1.98 0.44 2.45 1.55 3.04 - 3 H 1 0.76 0.50 0.26 - 4 H 1 0.79 0.48 0.31 - 5 H 1 0.79 0.48 0.31 - 6 Cl 17 17.98 2.00 1.96 5.91 1.04 2.94 1.00 3.13 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.627231 0.000000 7.777677 - 1 0 1 0 1.923228 0.000000 9.093433 - 1 0 0 1 -0.674766 0.000000 14.605676 - - 2 2 0 0 -20.494272 0.000000 12.486017 - 2 1 1 0 2.179836 0.000000 -41.401041 - 2 1 0 1 -0.078801 0.000000 2.709961 - 2 0 2 0 -39.177420 0.000000 428.480928 - 2 0 1 1 -0.609526 0.000000 22.527444 - 2 0 0 2 -20.448243 0.000000 15.099804 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.191391 2.248835 0.105631 -0.003525 -0.025605 -0.012414 - 2 F -0.120427 4.940416 0.899681 0.017412 0.012168 0.032858 - 3 H 0.842365 1.654471 1.696426 -0.005069 0.032114 -0.001663 - 4 H 0.754390 1.842848 -1.685476 0.000334 -0.015967 -0.011839 - 5 H -2.089960 1.439551 -0.009617 -0.008097 -0.016482 -0.008171 - 6 Cl 0.617828 -3.164717 0.345496 -0.001056 0.013772 0.001230 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 0.38 | - ---------------------------------------- - | WALL | 0.07 | 0.37 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -595.74386411786054 - neb: running bead 4 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.17001370 2.00180086 0.07885464 2.000 - 2 0.16164461 5.01612027 1.39524464 1.720 - 3 0.83812169 1.81040396 1.73930498 1.300 - 4 0.77726444 1.79534983 -1.72975573 1.300 - 5 -2.12605252 1.39306355 -0.01805021 1.300 - 6 0.59348790 -2.99731805 0.32768238 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 166 ) 166 - 2 ( 24, 385 ) 385 - 3 ( 8, 105 ) 105 - 4 ( 11, 153 ) 153 - 5 ( 14, 142 ) 142 - 6 ( 28, 489 ) 489 - number of -cosmo- surface points = 104 - molecular surface = 89.025 angstrom**2 - molecular volume = 54.838 angstrom**3 - G(cav/disp) = 1.305 kcal/mol ...... end of -cosmo- initialization ...... @@ -169726,286 +111164,279 @@ F-CH3-Cl- NEB calculations COSMO solvation phase - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.951D+04 #integrals = 1.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6894045384 8.19D-03 4.27D-03 364.9 - 2 -595.6894133741 1.26D-04 4.10D-05 365.0 - 3 -595.6894136294 1.07D-05 5.33D-06 365.0 - 4 -595.6894135209 1.37D-06 4.63D-07 365.1 - 5 -595.6894136301 5.48D-07 1.84D-07 365.2 + 1 -595.2541526525 4.30D-02 1.77D-02 371.8 + 2 -595.2544127516 1.45D-03 1.06D-03 372.0 + 3 -595.2544138619 5.58D-04 4.46D-04 372.2 + 4 -595.2544140236 2.59D-04 2.06D-04 372.5 + 5 -595.2544140609 1.22D-04 9.66D-05 372.7 + 6 -595.2544140697 5.80D-05 4.56D-05 373.0 + 7 -595.2544140726 2.75D-05 2.16D-05 373.2 + 8 -595.2544140677 1.30D-05 1.02D-05 373.4 + 9 -595.2544140801 6.19D-06 4.86D-06 373.6 + 10 -595.2544140830 2.93D-06 2.30D-06 373.8 + 11 -595.2544140818 1.40D-06 1.11D-06 373.9 + 12 -595.2544140752 6.62D-07 5.29D-07 374.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6894136301 - (electrostatic) solvation energy = 595.6894136301 (******** kcal/mol) + sol phase energy = -595.2544140752 + (electrostatic) solvation energy = 595.2544140752 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.689413630119 - One-electron energy = -1003.789046298100 - Two-electron energy = 319.684733596798 - Nuclear repulsion energy = 81.816887814987 - COSMO energy = 6.598011256196 + Total SCF energy = -595.254414075249 + One-electron energy = -929.318821085197 + Two-electron energy = 283.619144806121 + Nuclear repulsion energy = 44.409930727360 + COSMO energy = 6.035331476467 - Time for solution = 0.4s + Time for solution = 2.3s Final eigenvalues ----------------- 1 - 1 -103.9773 - 2 -26.0246 - 3 -11.2394 - 4 -10.3664 - 5 -7.8293 - 6 -7.8290 - 7 -7.8290 - 8 -1.4183 - 9 -0.9633 - 10 -0.9204 - 11 -0.6409 - 12 -0.6015 - 13 -0.5075 - 14 -0.4983 - 15 -0.4746 - 16 -0.3673 - 17 -0.3669 - 18 -0.3558 - 19 0.2070 - 20 0.3017 - 21 0.3524 - 22 0.3734 - 23 0.7431 - 24 0.8552 - 25 0.8636 - 26 0.9232 - 27 0.9572 - 28 0.9614 + 1 -103.9798 + 2 -25.7447 + 3 -11.3843 + 4 -10.3692 + 5 -7.8322 + 6 -7.8321 + 7 -7.8321 + 8 -1.1928 + 9 -0.9472 + 10 -0.9139 + 11 -0.5426 + 12 -0.4574 + 13 -0.3693 + 14 -0.3692 + 15 -0.3684 + 16 -0.3017 + 17 -0.3017 + 18 -0.3016 + 19 -0.0580 + 20 0.0375 + 21 0.1039 + 22 0.3045 + 23 0.7239 + 24 0.8320 + 25 0.8582 + 26 0.8653 + 27 0.8866 + 28 0.9797 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.418260D+00 - MO Center= 8.1D-02, 2.6D+00, 7.1D-01, r^2= 4.2D-01 + Vector 8 Occ=2.000000D+00 E=-1.192768D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.796478 2 F s 10 -0.249575 2 F s - 11 0.237211 2 F s + 15 0.843397 2 F s 10 -0.254353 2 F s + 11 0.224246 2 F s - Vector 9 Occ=2.000000D+00 E=-9.633028D-01 - MO Center= 1.7D-01, -6.2D-01, 1.3D-01, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-9.472033D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.441298 6 Cl s 34 0.433102 6 Cl s - 26 -0.366805 6 Cl s 6 0.344279 1 C s + 34 0.563994 6 Cl s 30 0.554862 6 Cl s + 26 -0.465066 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.203567D-01 - MO Center= 6.8D-02, 9.5D-02, 1.1D-01, r^2= 2.9D+00 + Vector 10 Occ=2.000000D+00 E=-9.139428D-01 + MO Center= -7.2D-02, 4.7D-01, -9.6D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.485921 1 C s 34 -0.364794 6 Cl s - 30 -0.335093 6 Cl s 26 0.286175 6 Cl s - 2 0.181210 1 C s 1 -0.167692 1 C s - 15 -0.158309 2 F s + 6 0.608023 1 C s 2 0.238168 1 C s + 21 0.225814 4 H s 1 -0.205863 1 C s - Vector 11 Occ=2.000000D+00 E=-6.409392D-01 - MO Center= -3.0D-03, 1.3D+00, 2.6D-01, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-5.425517D-01 + MO Center= -5.6D-01, 4.3D-01, -7.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.315221 1 C pz 9 0.232558 1 C pz - 19 0.222352 3 H s 17 -0.207522 2 F py - 3 0.183310 1 C px 13 -0.184001 2 F py + 6 0.378706 1 C s 3 -0.318709 1 C px + 7 -0.274954 1 C px 5 0.245841 1 C pz + 21 -0.218561 4 H s 9 0.189279 1 C pz + 24 0.186987 5 H s 22 -0.181145 4 H s - Vector 12 Occ=2.000000D+00 E=-6.014634D-01 - MO Center= -1.6D-01, 1.2D+00, -3.4D-02, r^2= 1.5D+00 + Vector 12 Occ=2.000000D+00 E=-4.574184D-01 + MO Center= -4.3D-01, 7.2D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.313174 1 C px 7 0.264872 1 C px - 21 0.204665 4 H s 23 -0.203691 5 H s - 5 -0.185383 1 C pz 16 0.180921 2 F px - 12 0.165382 2 F px 9 -0.157148 1 C pz + 9 0.299927 1 C pz 20 0.267002 3 H s + 5 0.251652 1 C pz 24 -0.228631 5 H s + 8 0.227010 1 C py 7 0.200908 1 C px + 4 0.176818 1 C py 19 0.154968 3 H s + 3 0.150710 1 C px - Vector 13 Occ=2.000000D+00 E=-5.075158D-01 - MO Center= 6.8D-02, 2.4D+00, 6.4D-01, r^2= 1.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.693414D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.486741 2 F pz 14 0.414390 2 F pz - 16 0.263278 2 F px 12 0.224547 2 F px - 8 -0.164243 1 C py + 37 0.430694 6 Cl pz 33 0.409052 6 Cl pz + 35 -0.389975 6 Cl px 31 -0.371049 6 Cl px + 29 -0.195659 6 Cl pz 27 0.177409 6 Cl px - Vector 14 Occ=2.000000D+00 E=-4.982541D-01 - MO Center= 3.2D-02, 2.4D+00, 5.8D-01, r^2= 1.1D+00 + Vector 14 Occ=2.000000D+00 E=-3.691996D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.499697 2 F px 12 0.425203 2 F px - 18 -0.284304 2 F pz 14 -0.241817 2 F pz + 36 0.352563 6 Cl py 32 0.335445 6 Cl py + 35 0.329577 6 Cl px 37 0.324632 6 Cl pz + 31 0.313529 6 Cl px 33 0.308824 6 Cl pz + 28 -0.160388 6 Cl py - Vector 15 Occ=2.000000D+00 E=-4.745801D-01 - MO Center= 9.6D-02, 1.9D+00, 5.7D-01, r^2= 2.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.683752D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.477619 2 F py 13 0.397119 2 F py - 8 -0.170508 1 C py 5 0.153263 1 C pz - 4 -0.152172 1 C py 19 0.150812 3 H s + 36 0.460840 6 Cl py 32 0.436633 6 Cl py + 35 -0.278428 6 Cl px 31 -0.264325 6 Cl px + 37 -0.218100 6 Cl pz 28 -0.208971 6 Cl py + 33 -0.205994 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.672759D-01 - MO Center= 3.1D-01, -1.6D+00, 1.8D-01, r^2= 1.3D+00 + Vector 16 Occ=2.000000D+00 E=-3.016554D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.530157 6 Cl pz 33 0.504313 6 Cl pz - 29 -0.241135 6 Cl pz 35 0.230061 6 Cl px - 31 0.218730 6 Cl px + 18 0.414943 2 F pz 16 0.382031 2 F px + 17 -0.327619 2 F py 14 0.320396 2 F pz + 12 0.294984 2 F px 13 -0.252972 2 F py - Vector 17 Occ=2.000000D+00 E=-3.668615D-01 - MO Center= 3.1D-01, -1.6D+00, 1.7D-01, r^2= 1.3D+00 + Vector 17 Occ=2.000000D+00 E=-3.016551D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.532435 6 Cl px 31 0.506858 6 Cl px - 27 -0.242281 6 Cl px 37 -0.225708 6 Cl pz - 33 -0.214825 6 Cl pz + 16 0.517057 2 F px 12 0.399244 2 F px + 18 -0.377562 2 F pz 14 -0.291534 2 F pz - Vector 18 Occ=2.000000D+00 E=-3.558117D-01 - MO Center= 3.0D-01, -1.2D+00, 2.3D-01, r^2= 2.6D+00 + Vector 18 Occ=2.000000D+00 E=-3.016325D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.563412 6 Cl py 32 0.529401 6 Cl py - 28 -0.252975 6 Cl py 17 -0.181086 2 F py + 17 0.550051 2 F py 13 0.424696 2 F py + 18 0.332753 2 F pz 14 0.256918 2 F pz - Vector 19 Occ=0.000000D+00 E= 2.069898D-01 - MO Center= -6.9D-02, 1.3D+00, 1.5D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E=-5.801283D-02 + MO Center= -3.6D-01, 9.1D-01, -2.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.729748 1 C py 4 0.414115 1 C py - 17 0.362454 2 F py 15 -0.318990 2 F s - 20 0.277345 3 H s 13 0.227134 2 F py - 18 0.205380 2 F pz 36 0.156922 6 Cl py - 7 -0.153782 1 C px + 20 0.526637 3 H s 6 -0.439326 1 C s + 24 0.364845 5 H s 9 -0.242684 1 C pz + 8 0.231219 1 C py 19 0.205674 3 H s + 5 -0.194276 1 C pz - Vector 20 Occ=0.000000D+00 E= 3.017051D-01 - MO Center= -2.3D-01, 8.3D-01, -2.5D-01, r^2= 3.1D+00 + Vector 20 Occ=0.000000D+00 E= 3.750560D-02 + MO Center= -2.6D-01, 7.6D-01, -4.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.171079 1 C s 22 -1.216710 4 H s - 24 -1.222117 5 H s 20 -0.753257 3 H s - 8 -0.323316 1 C py 9 -0.263222 1 C pz - 1 -0.162610 1 C s + 8 0.602385 1 C py 20 -0.462012 3 H s + 4 0.360027 1 C py 7 -0.243601 1 C px + 6 0.200016 1 C s 24 -0.199850 5 H s - Vector 21 Occ=0.000000D+00 E= 3.523612D-01 - MO Center= -3.4D-01, 8.5D-01, -4.3D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.039336D-01 + MO Center= -9.9D-01, 3.8D-01, -9.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.475677 4 H s 24 -1.470706 5 H s - 7 -1.176729 1 C px 9 0.697523 1 C pz - 3 -0.269568 1 C px 5 0.159939 1 C pz - 8 -0.158158 1 C py + 24 0.806814 5 H s 7 0.473960 1 C px + 9 0.391614 1 C pz 20 -0.384930 3 H s + 3 0.272061 1 C px 8 0.245560 1 C py + 6 -0.234323 1 C s 5 0.214448 1 C pz + 23 0.191277 5 H s 4 0.150315 1 C py - Vector 22 Occ=0.000000D+00 E= 3.733647D-01 - MO Center= 3.4D-01, 9.3D-01, 7.4D-01, r^2= 2.4D+00 + Vector 22 Occ=0.000000D+00 E= 3.045125D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.109704 3 H s 9 -1.342775 1 C pz - 7 -0.776047 1 C px 24 -0.709168 5 H s - 22 -0.700401 4 H s 6 -0.562196 1 C s - 5 -0.236993 1 C pz 8 -0.150062 1 C py + 22 2.026460 4 H s 6 -1.327229 1 C s + 9 0.803236 1 C pz 7 -0.740640 1 C px + 3 -0.199227 1 C px 5 0.195751 1 C pz - Vector 23 Occ=0.000000D+00 E= 7.431499D-01 - MO Center= 3.2D-01, -1.7D+00, 1.7D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 7.239032D-01 + MO Center= 9.8D-01, -2.4D+00, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.743798 6 Cl s 34 -1.596853 6 Cl s - 26 -0.418357 6 Cl s 6 -0.275239 1 C s - 32 -0.276172 6 Cl py 36 0.265283 6 Cl py - 4 -0.206056 1 C py + 30 1.812202 6 Cl s 34 -1.669451 6 Cl s + 26 -0.433194 6 Cl s 4 -0.176612 1 C py - Vector 24 Occ=0.000000D+00 E= 8.552100D-01 - MO Center= 2.4D-01, -1.0D+00, 1.8D-01, r^2= 3.0D+00 + Vector 24 Occ=0.000000D+00 E= 8.319648D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.892468 6 Cl px 35 -0.808717 6 Cl px - 33 -0.643051 6 Cl pz 37 0.583072 6 Cl pz - 7 -0.503425 1 C px 9 0.377801 1 C pz - 21 0.276437 4 H s 27 -0.260519 6 Cl px - 23 -0.243237 5 H s 3 0.225879 1 C px + 32 0.822962 6 Cl py 36 -0.746371 6 Cl py + 33 -0.509347 6 Cl pz 37 0.461847 6 Cl pz + 4 -0.434983 1 C py 31 -0.376178 6 Cl px + 35 0.341220 6 Cl px 8 0.331005 1 C py + 30 -0.320244 6 Cl s 5 0.313785 1 C pz - Vector 25 Occ=0.000000D+00 E= 8.635936D-01 - MO Center= 2.2D-01, -1.1D+00, 8.6D-02, r^2= 2.9D+00 + Vector 25 Occ=0.000000D+00 E= 8.581661D-01 + MO Center= 6.7D-01, -1.8D+00, 7.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.920490 6 Cl pz 37 -0.843501 6 Cl pz - 31 0.648555 6 Cl px 9 -0.637427 1 C pz - 35 -0.594610 6 Cl px 7 -0.435583 1 C px - 20 0.318407 3 H s 29 -0.267996 6 Cl pz - 19 0.257958 3 H s 5 0.210736 1 C pz + 31 0.776842 6 Cl px 33 -0.720668 6 Cl pz + 35 -0.718907 6 Cl px 37 0.667157 6 Cl pz + 7 -0.520810 1 C px 9 0.504201 1 C pz + 21 0.323261 4 H s 3 0.320115 1 C px + 5 -0.284825 1 C pz 6 -0.230187 1 C s - Vector 26 Occ=0.000000D+00 E= 9.232026D-01 - MO Center= 2.4D-01, -1.1D+00, 1.5D-01, r^2= 2.5D+00 + Vector 26 Occ=0.000000D+00 E= 8.652764D-01 + MO Center= 1.0D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.140462 6 Cl py 36 -1.069326 6 Cl py - 28 -0.329158 6 Cl py 4 -0.274922 1 C py - 6 -0.216095 1 C s 30 0.214678 6 Cl s - 19 0.208384 3 H s 34 -0.193324 6 Cl s - 21 0.192360 4 H s 23 0.190331 5 H s + 32 0.755087 6 Cl py 33 0.709646 6 Cl pz + 36 -0.701702 6 Cl py 31 0.687521 6 Cl px + 37 -0.659447 6 Cl pz 35 -0.638888 6 Cl px + 28 -0.219104 6 Cl py 29 -0.205921 6 Cl pz + 27 -0.199501 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.572065D-01 - MO Center= -6.2D-02, 6.4D-01, -1.2D-01, r^2= 3.0D+00 + Vector 27 Occ=0.000000D+00 E= 8.865963D-01 + MO Center= 3.4D-02, -4.5D-01, -3.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.112670 1 C pz 7 0.985735 1 C px - 5 -0.538817 1 C pz 3 -0.521116 1 C px - 19 -0.412902 3 H s 37 -0.390650 6 Cl pz - 33 0.372825 6 Cl pz 23 0.365589 5 H s - 35 -0.359771 6 Cl px 31 0.347380 6 Cl px + 7 0.842862 1 C px 9 -0.838379 1 C pz + 31 0.531293 6 Cl px 21 -0.522792 4 H s + 3 -0.502265 1 C px 35 -0.499767 6 Cl px + 5 0.473128 1 C pz 33 -0.386507 6 Cl pz + 6 0.368674 1 C s 37 0.363024 6 Cl pz - Vector 28 Occ=0.000000D+00 E= 9.613713D-01 - MO Center= -1.6D-02, 5.6D-01, 1.9D-01, r^2= 3.3D+00 + Vector 28 Occ=0.000000D+00 E= 9.797208D-01 + MO Center= 6.2D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.912781 1 C pz 7 0.896527 1 C px - 3 -0.505335 1 C px 5 0.489426 1 C pz - 21 -0.484618 4 H s 35 -0.450997 6 Cl px - 31 0.427405 6 Cl px 37 0.403987 6 Cl pz - 33 -0.384754 6 Cl pz 23 0.360616 5 H s + 4 0.787689 1 C py 8 -0.740373 1 C py + 32 0.523473 6 Cl py 36 -0.519700 6 Cl py + 3 -0.352254 1 C px 33 -0.349554 6 Cl pz + 37 0.346872 6 Cl pz 7 0.338354 1 C px + 5 -0.322259 1 C pz 9 0.312388 1 C pz center of mass -------------- - x = 0.30829871 y = 0.28329950 z = 0.56389870 + x = 1.41148512 y = 0.40094662 z = 2.31615128 moments of inertia (a.u.) ------------------ - 868.182240101044 56.959679623848 0.916661326823 - 56.959679623848 37.415724829190 -89.510208894599 - 0.916661326823 -89.510208894599 855.716741288711 + 3057.988164469526 29.281417735914 -143.197891437857 + 29.281417735914 424.909388422052 -420.176005831485 + -143.197891437857 -420.176005831485 2812.725980864805 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.31 1.99 0.41 1.45 1.09 1.37 - 2 F 9 9.52 1.98 0.44 2.43 1.56 3.10 - 3 H 1 0.71 0.50 0.22 - 4 H 1 0.75 0.48 0.28 - 5 H 1 0.75 0.48 0.28 - 6 Cl 17 17.95 2.00 1.96 5.91 1.05 2.94 0.99 3.11 + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.52 0.15 0.37 + 4 H 1 0.67 0.49 0.18 + 5 H 1 0.63 0.20 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -170014,19 +111445,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -0.739028 0.000000 10.013347 - 1 0 1 0 1.217296 0.000000 11.200298 - 1 0 0 1 -1.016625 0.000000 18.592429 + 1 1 0 0 -4.495413 0.000000 45.645253 + 1 0 1 0 -3.136085 0.000000 13.641259 + 1 0 0 1 -8.671863 0.000000 73.962013 - 2 2 0 0 -20.162045 0.000000 12.223150 - 2 1 1 0 1.408976 0.000000 -25.034292 - 2 1 0 1 -0.211686 0.000000 5.407097 - 2 0 2 0 -41.049585 0.000000 411.664436 - 2 0 1 1 -2.458837 0.000000 47.256864 - 2 0 0 2 -20.750878 0.000000 25.400627 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -25.078693 0.000000 115.777437 + 2 1 1 0 -8.182225 0.000000 1.368041 + 2 1 0 1 -11.040489 0.000000 181.079746 + 2 0 2 0 -135.354606 0.000000 1314.020565 + 2 0 1 1 -35.553032 0.000000 224.301642 + 2 0 0 2 -46.225951 0.000000 345.622431 NWChem Gradients Module ----------------------- @@ -170043,1377 +111471,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.170014 2.001801 0.078855 -0.001958 -0.056770 -0.016921 - 2 F 0.161645 5.016120 1.395245 0.023765 0.027236 0.047833 - 3 H 0.838122 1.810404 1.739305 -0.012226 0.044122 -0.010483 - 4 H 0.777264 1.795350 -1.729756 -0.000823 -0.015736 -0.013111 - 5 H -2.126053 1.393064 -0.018050 -0.007708 -0.016132 -0.009460 - 6 Cl 0.593488 -2.997318 0.327682 -0.001049 0.017280 0.002143 + 1 C -0.589004 0.816951 -1.232692 0.071317 -0.066014 0.011908 + 2 F 1.931682 9.853268 4.924218 0.000041 0.000122 0.000110 + 3 H 0.360552 3.757921 0.925390 0.021669 0.068409 0.034189 + 4 H 0.759337 0.985720 -2.723087 -0.018546 0.014723 0.007372 + 5 H -3.358142 -0.070830 -2.817040 -0.075446 -0.015022 -0.055290 + 6 Cl 2.001905 -4.977216 2.450291 0.000965 -0.002218 0.001711 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.38 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.38 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -595.68941363011879 - neb: running bead 5 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.14956628 1.62598796 0.02433002 2.000 - 2 0.38345746 5.14509618 1.80629838 1.720 - 3 0.79103569 2.04020024 1.71297984 1.300 - 4 0.78240048 1.74624346 -1.77101726 1.300 - 5 -2.15493498 1.34603872 -0.04107229 1.300 - 6 0.57138680 -2.83883288 0.31506275 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 153 ) 153 - 2 ( 25, 419 ) 419 - 3 ( 8, 85 ) 85 - 4 ( 12, 162 ) 162 - 5 ( 16, 147 ) 147 - 6 ( 28, 482 ) 482 - number of -cosmo- surface points = 108 - molecular surface = 89.202 angstrom**2 - molecular volume = 54.809 angstrom**3 - G(cav/disp) = 1.306 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 372.7s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 372.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.913D+04 #integrals = 1.777D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6434360904 1.75D-02 6.02D-03 365.8 - 2 -595.6434807495 1.26D-03 9.80D-04 365.9 - 3 -595.6434817031 2.19D-04 1.73D-04 365.9 - 4 -595.6434815700 3.98D-05 3.08D-05 366.0 - 5 -595.6434816386 2.20D-06 9.69D-07 366.1 - 6 -595.6434817167 8.22D-07 3.98D-07 366.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6434817167 - (electrostatic) solvation energy = 595.6434817167 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.643481716720 - One-electron energy = -1003.003610100464 - Two-electron energy = 319.499498143156 - Nuclear repulsion energy = 81.356926777630 - COSMO energy = 6.503703462958 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0083 - 2 -25.9001 - 3 -11.2503 - 4 -10.3977 - 5 -7.8609 - 6 -7.8598 - 7 -7.8598 - 8 -1.3134 - 9 -0.9971 - 10 -0.9239 - 11 -0.6339 - 12 -0.6133 - 13 -0.4325 - 14 -0.4160 - 15 -0.4101 - 16 -0.3887 - 17 -0.3886 - 18 -0.3481 - 19 0.1408 - 20 0.2971 - 21 0.3474 - 22 0.3927 - 23 0.7403 - 24 0.8318 - 25 0.8330 - 26 0.9233 - 27 0.9540 - 28 0.9632 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.313369D+00 - MO Center= 2.0D-01, 2.7D+00, 9.4D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.813964 2 F s 10 -0.251354 2 F s - 11 0.232721 2 F s - - Vector 9 Occ=2.000000D+00 E=-9.971495D-01 - MO Center= 1.8D-01, -7.4D-01, 1.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.467775 6 Cl s 34 0.434362 6 Cl s - 26 -0.382993 6 Cl s 6 0.327672 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.239063D-01 - MO Center= 2.8D-02, 1.6D-01, 4.9D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.516738 1 C s 34 -0.350621 6 Cl s - 30 -0.311284 6 Cl s 26 0.266567 6 Cl s - 2 0.197574 1 C s 1 -0.178384 1 C s - - Vector 11 Occ=2.000000D+00 E=-6.339107D-01 - MO Center= 2.8D-02, 1.0D+00, 2.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.345445 1 C pz 9 0.263030 1 C pz - 19 0.247660 3 H s 3 0.199070 1 C px - 7 0.152695 1 C px - - Vector 12 Occ=2.000000D+00 E=-6.133403D-01 - MO Center= -1.9D-01, 8.4D-01, -1.9D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.346334 1 C px 7 0.257301 1 C px - 21 0.230611 4 H s 23 -0.229161 5 H s - 5 -0.206096 1 C pz 22 0.166675 4 H s - 24 -0.166237 5 H s 9 -0.153591 1 C pz - - Vector 13 Occ=2.000000D+00 E=-4.324661D-01 - MO Center= 2.0D-01, 3.7D-01, 4.2D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.379649 6 Cl py 36 0.346577 6 Cl py - 17 0.252062 2 F py 18 0.229832 2 F pz - 8 -0.224697 1 C py 13 0.209149 2 F py - 14 0.190515 2 F pz 28 -0.180564 6 Cl py - - Vector 14 Occ=2.000000D+00 E=-4.159694D-01 - MO Center= 2.0D-01, 2.7D+00, 9.4D-01, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536617 2 F px 12 0.438730 2 F px - 18 -0.320242 2 F pz 14 -0.261787 2 F pz - - Vector 15 Occ=2.000000D+00 E=-4.100541D-01 - MO Center= 2.0D-01, 2.4D+00, 8.7D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.415627 2 F pz 14 0.340965 2 F pz - 17 -0.305802 2 F py 16 0.294480 2 F px - 13 -0.252727 2 F py 12 0.241898 2 F px - 20 0.194509 3 H s 6 -0.182193 1 C s - - Vector 16 Occ=2.000000D+00 E=-3.886725D-01 - MO Center= 3.0D-01, -1.3D+00, 1.9D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.557613 6 Cl pz 33 0.552492 6 Cl pz - 29 -0.261766 6 Cl pz - - Vector 17 Occ=2.000000D+00 E=-3.885647D-01 - MO Center= 3.0D-01, -1.4D+00, 1.8D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.562767 6 Cl px 31 0.557855 6 Cl px - 27 -0.264285 6 Cl px - - Vector 18 Occ=2.000000D+00 E=-3.481341D-01 - MO Center= 2.4D-01, 8.4D-01, 6.0D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.431465 2 F py 36 -0.412055 6 Cl py - 32 -0.364370 6 Cl py 13 0.344146 2 F py - 18 0.189907 2 F pz 28 0.174464 6 Cl py - - Vector 19 Occ=0.000000D+00 E= 1.407517D-01 - MO Center= -2.6D-02, 7.7D-01, 9.0D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.735647 1 C py 4 0.441567 1 C py - 36 0.336205 6 Cl py 17 0.211884 2 F py - 32 0.204280 6 Cl py 18 0.156581 2 F pz - 6 -0.151643 1 C s - - Vector 20 Occ=0.000000D+00 E= 2.971049D-01 - MO Center= -3.0D-01, 8.2D-01, -3.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.134311 1 C s 24 -1.285887 5 H s - 22 -1.273823 4 H s 20 -0.536577 3 H s - 9 -0.385351 1 C pz 7 -0.231518 1 C px - 1 -0.158680 1 C s - - Vector 21 Occ=0.000000D+00 E= 3.473550D-01 - MO Center= -3.5D-01, 8.2D-01, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.535268 4 H s 24 -1.517715 5 H s - 7 -1.221910 1 C px 9 0.733171 1 C pz - 3 -0.260224 1 C px 8 -0.165216 1 C py - 5 0.155987 1 C pz - - Vector 22 Occ=0.000000D+00 E= 3.927396D-01 - MO Center= 3.9D-01, 1.0D+00, 8.5D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.215647 3 H s 9 -1.306681 1 C pz - 7 -0.748227 1 C px 6 -0.705594 1 C s - 24 -0.619137 5 H s 22 -0.596347 4 H s - 8 -0.248528 1 C py 5 -0.214565 1 C pz - 15 -0.178037 2 F s 17 0.150774 2 F py - - Vector 23 Occ=0.000000D+00 E= 7.402987D-01 - MO Center= 3.5D-01, -1.8D+00, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.733338 6 Cl s 34 -1.613506 6 Cl s - 26 -0.409379 6 Cl s 32 -0.377372 6 Cl py - 36 0.327268 6 Cl py 6 -0.197925 1 C s - 4 -0.150034 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.317793D-01 - MO Center= 1.6D-01, -9.7D-01, 1.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.083892 6 Cl pz 37 -0.965051 6 Cl pz - 9 -0.693776 1 C pz 29 -0.316872 6 Cl pz - 5 0.312404 1 C pz 21 -0.265950 4 H s - 19 0.248456 3 H s 22 -0.161038 4 H s - 20 0.159625 3 H s - - Vector 25 Occ=0.000000D+00 E= 8.330068D-01 - MO Center= 2.7D-01, -9.4D-01, 1.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.068907 6 Cl px 35 -0.953112 6 Cl px - 7 -0.651777 1 C px 27 -0.312378 6 Cl px - 3 0.307414 1 C px 23 -0.299605 5 H s - 32 0.186617 6 Cl py 36 -0.169394 6 Cl py - 24 -0.167345 5 H s 19 0.155013 3 H s - - Vector 26 Occ=0.000000D+00 E= 9.232842D-01 - MO Center= 1.6D-01, -8.3D-01, 6.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.229756 6 Cl py 32 -1.104400 6 Cl py - 34 0.633386 6 Cl s 30 -0.546347 6 Cl s - 8 0.469617 1 C py 21 -0.314733 4 H s - 28 0.310100 6 Cl py 23 -0.304463 5 H s - 9 -0.296311 1 C pz 7 -0.213775 1 C px - - Vector 27 Occ=0.000000D+00 E= 9.540243D-01 - MO Center= 1.1D-01, 3.2D-01, 1.6D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.236018 1 C px 3 -0.639586 1 C px - 35 -0.630244 6 Cl px 31 0.555561 6 Cl px - 9 -0.548316 1 C pz 23 0.443310 5 H s - 21 -0.391801 4 H s 37 0.290486 6 Cl pz - 5 0.286394 1 C pz 33 -0.256756 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.631754D-01 - MO Center= -7.7D-02, 1.9D-01, -5.0D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.316843 1 C pz 5 -0.660552 1 C pz - 37 -0.623489 6 Cl pz 7 0.598864 1 C px - 33 0.546881 6 Cl pz 19 -0.441040 3 H s - 3 -0.323755 1 C px 35 -0.303255 6 Cl px - 31 0.271799 6 Cl px 20 -0.255304 3 H s - - - center of mass - -------------- - x = 0.36070027 y = 0.33573170 z = 0.65988923 - - moments of inertia (a.u.) - ------------------ - 859.325169677223 30.432412426286 -3.047563148772 - 30.432412426286 52.972675296034 -130.826370189999 - -3.047563148772 -130.826370189999 829.213152638639 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.38 1.99 0.43 1.41 1.14 1.41 - 2 F 9 9.71 1.98 0.43 2.46 1.57 3.27 - 3 H 1 0.66 0.46 0.20 - 4 H 1 0.72 0.48 0.24 - 5 H 1 0.72 0.48 0.24 - 6 Cl 17 17.81 2.00 1.96 5.91 1.06 2.94 0.97 2.97 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.857559 0.000000 11.685796 - 1 0 1 0 -0.404431 0.000000 12.934117 - 1 0 0 1 -1.583716 0.000000 21.659623 - - 2 2 0 0 -19.812071 0.000000 12.889419 - 2 1 1 0 -0.010535 0.000000 -11.198539 - 2 1 0 1 -0.625598 0.000000 9.330191 - 2 0 2 0 -44.880201 0.000000 400.137283 - 2 0 1 1 -5.873197 0.000000 69.021503 - 2 0 0 2 -21.813034 0.000000 37.127963 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.149566 1.625988 0.024330 -0.001620 -0.006996 -0.004642 - 2 F 0.383457 5.145096 1.806298 0.009569 0.004541 0.017775 - 3 H 0.791036 2.040200 1.712980 -0.005865 0.013071 -0.007219 - 4 H 0.782400 1.746243 -1.771017 -0.001151 -0.006610 -0.004892 - 5 H -2.154935 1.346039 -0.041072 -0.002140 -0.007206 -0.004448 - 6 Cl 0.571387 -2.838833 0.315063 0.001207 0.003200 0.003427 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -595.64348171672043 - neb: running bead 6 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.11944379 1.31866037 0.00382327 2.000 - 2 0.65533663 5.17112321 2.27429852 1.720 - 3 0.71997345 2.24944142 1.64262699 1.300 - 4 0.77053122 1.69975402 -1.78583292 1.300 - 5 -2.15232294 1.30785523 -0.06146955 1.300 - 6 0.54925690 -2.62810226 0.30834150 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 19, 153 ) 153 - 2 ( 26, 442 ) 442 - 3 ( 5, 48 ) 48 - 4 ( 11, 169 ) 169 - 5 ( 16, 163 ) 163 - 6 ( 28, 466 ) 466 - number of -cosmo- surface points = 105 - molecular surface = 88.753 angstrom**2 - molecular volume = 54.471 angstrom**3 - G(cav/disp) = 1.304 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 373.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 373.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 105 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 105 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.916D+04 #integrals = 1.792D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6434905762 2.67D-02 8.13D-03 366.8 - 2 -595.6435811137 2.23D-03 1.56D-03 366.9 - 3 -595.6435840523 4.70D-04 3.58D-04 366.9 - 4 -595.6435841155 9.99D-05 7.73D-05 367.0 - 5 -595.6435842423 1.88D-05 1.31D-05 367.1 - 6 -595.6435842853 8.31D-07 6.00D-07 367.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6435842853 - (electrostatic) solvation energy = 595.6435842853 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.643584285294 - One-electron energy = -1005.761936661367 - Two-electron energy = 320.829857028767 - Nuclear repulsion energy = 82.832216103193 - COSMO energy = 6.456279244114 - - Time for solution = 0.5s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0517 - 2 -25.8401 - 3 -11.2223 - 4 -10.4425 - 5 -7.9060 - 6 -7.9036 - 7 -7.9036 - 8 -1.2670 - 9 -1.0432 - 10 -0.9087 - 11 -0.5975 - 12 -0.5974 - 13 -0.4572 - 14 -0.4200 - 15 -0.4176 - 16 -0.3715 - 17 -0.3674 - 18 -0.3340 - 19 0.1516 - 20 0.3060 - 21 0.3486 - 22 0.4461 - 23 0.7349 - 24 0.8133 - 25 0.8172 - 26 0.8911 - 27 0.9623 - 28 0.9792 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.266976D+00 - MO Center= 3.5D-01, 2.7D+00, 1.2D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.819228 2 F s 10 -0.251819 2 F s - 11 0.229994 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.043157D+00 - MO Center= 2.0D-01, -8.9D-01, 1.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.509785 6 Cl s 34 0.442155 6 Cl s - 26 -0.410700 6 Cl s 6 0.286187 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.086879D-01 - MO Center= -2.1D-02, 3.2D-01, -3.5D-03, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.576712 1 C s 34 -0.313091 6 Cl s - 30 -0.265319 6 Cl s 26 0.224995 6 Cl s - 2 0.195088 1 C s 1 -0.188438 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.975000D-01 - MO Center= 1.1D-01, 8.4D-01, -4.2D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.375192 1 C pz 9 0.309067 1 C pz - 21 -0.239121 4 H s 22 -0.178705 4 H s - 19 0.172454 3 H s - - Vector 12 Occ=2.000000D+00 E=-5.973508D-01 - MO Center= -2.3D-01, 7.7D-01, 1.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.369533 1 C px 7 0.295766 1 C px - 23 -0.244897 5 H s 24 -0.183983 5 H s - 19 0.159175 3 H s - - Vector 13 Occ=2.000000D+00 E=-4.571633D-01 - MO Center= 2.1D-01, -6.4D-01, 2.0D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.474263 6 Cl py 36 0.409664 6 Cl py - 28 -0.225019 6 Cl py 8 -0.207940 1 C py - 4 -0.173973 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.200179D-01 - MO Center= 2.9D-01, -1.2D+00, 2.0D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.501335 6 Cl pz 37 0.475074 6 Cl pz - 31 0.274851 6 Cl px 35 0.260337 6 Cl px - 29 -0.234407 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.176286D-01 - MO Center= 2.7D-01, -1.3D+00, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.504375 6 Cl px 35 0.479052 6 Cl px - 33 -0.277387 6 Cl pz 37 -0.263488 6 Cl pz - 27 -0.235685 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.714700D-01 - MO Center= 3.4D-01, 2.7D+00, 1.2D+00, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.552591 2 F px 12 0.442002 2 F px - 18 -0.314494 2 F pz 14 -0.251678 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.673756D-01 - MO Center= 3.4D-01, 2.6D+00, 1.2D+00, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.507173 2 F pz 14 0.403408 2 F pz - 16 0.315195 2 F px 12 0.252079 2 F px - 20 0.193884 3 H s 17 -0.189164 2 F py - 13 -0.160431 2 F py - - Vector 18 Occ=2.000000D+00 E=-3.339870D-01 - MO Center= 3.1D-01, 2.1D+00, 9.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.532106 2 F py 13 0.427755 2 F py - 6 0.269953 1 C s 9 0.209903 1 C pz - 36 -0.209401 6 Cl py 18 0.198717 2 F pz - 32 -0.174852 6 Cl py 20 -0.161952 3 H s - 14 0.158040 2 F pz - - Vector 19 Occ=0.000000D+00 E= 1.516192D-01 - MO Center= 3.2D-02, 1.6D-01, 5.1D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.816239 1 C py 36 0.584454 6 Cl py - 6 -0.509444 1 C s 4 0.397174 1 C py - 34 0.284820 6 Cl s 32 0.279830 6 Cl py - 30 0.157950 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.060027D-01 - MO Center= -3.5D-01, 8.0D-01, -4.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.037394 1 C s 24 -1.348276 5 H s - 22 -1.332204 4 H s 9 -0.547226 1 C pz - 7 -0.363492 1 C px 20 -0.328583 3 H s - 8 0.233505 1 C py 30 0.151768 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.486079D-01 - MO Center= -3.4D-01, 7.9D-01, -4.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.521783 4 H s 24 -1.506909 5 H s - 7 -1.233504 1 C px 9 0.734701 1 C pz - 3 -0.250879 1 C px 8 -0.167902 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.460568D-01 - MO Center= 3.9D-01, 1.1D+00, 8.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.225873 3 H s 9 -1.167104 1 C pz - 6 -0.932269 1 C s 7 -0.620671 1 C px - 8 -0.508072 1 C py 24 -0.393265 5 H s - 22 -0.388227 4 H s 15 -0.348658 2 F s - 17 0.313758 2 F py 5 -0.201289 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.348576D-01 - MO Center= 3.5D-01, -1.7D+00, 1.9D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.703082 6 Cl s 34 -1.652451 6 Cl s - 32 -0.483081 6 Cl py 26 -0.389984 6 Cl s - 36 0.351475 6 Cl py 8 -0.161392 1 C py - - Vector 24 Occ=0.000000D+00 E= 8.133304D-01 - MO Center= 2.5D-01, -1.1D+00, 1.7D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.007031 6 Cl pz 37 -0.907861 6 Cl pz - 31 0.485310 6 Cl px 35 -0.433413 6 Cl px - 9 -0.340213 1 C pz 29 -0.292486 6 Cl pz - 19 0.259036 3 H s 5 0.226612 1 C pz - 36 -0.209851 6 Cl py 32 0.195907 6 Cl py - - Vector 25 Occ=0.000000D+00 E= 8.172445D-01 - MO Center= 2.5D-01, -1.1D+00, 1.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.006183 6 Cl px 35 -0.910638 6 Cl px - 33 -0.512194 6 Cl pz 37 0.464448 6 Cl pz - 7 -0.358795 1 C px 27 -0.291953 6 Cl px - 23 -0.225680 5 H s 21 0.216629 4 H s - 3 0.210935 1 C px 9 0.186144 1 C pz - - Vector 26 Occ=0.000000D+00 E= 8.911172D-01 - MO Center= 1.5D-01, -7.5D-01, 7.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.437211 6 Cl py 34 1.129459 6 Cl s - 32 -1.037175 6 Cl py 8 0.869070 1 C py - 30 -0.820250 6 Cl s 28 0.285824 6 Cl py - 4 -0.266908 1 C py 35 -0.262778 6 Cl px - 6 -0.235567 1 C s 21 -0.236435 4 H s - - Vector 27 Occ=0.000000D+00 E= 9.623083D-01 - MO Center= 9.1D-02, 3.5D-01, 1.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.272608 1 C px 3 -0.656747 1 C px - 9 -0.654028 1 C pz 35 -0.588737 6 Cl px - 23 0.472130 5 H s 21 -0.435466 4 H s - 31 0.432143 6 Cl px 5 0.335829 1 C pz - 37 0.305674 6 Cl pz 33 -0.225108 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.792325D-01 - MO Center= -9.0D-02, 2.2D-01, -1.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.305717 1 C pz 5 -0.701331 1 C pz - 7 0.649941 1 C px 37 -0.609698 6 Cl pz - 33 0.445056 6 Cl pz 19 -0.426046 3 H s - 3 -0.372780 1 C px 35 -0.321975 6 Cl px - 21 0.307306 4 H s 23 0.256157 5 H s - - - center of mass - -------------- - x = 0.42841856 y = 0.39807474 z = 0.78024956 - - moments of inertia (a.u.) - ------------------ - 834.752463795470 -0.363922450687 -11.109274044398 - -0.363922450687 77.535946491206 -174.312747393323 - -11.109274044398 -174.312747393323 781.229879185494 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.57 1.99 0.40 1.45 1.21 1.52 - 2 F 9 9.80 1.98 0.42 2.47 1.58 3.35 - 3 H 1 0.63 0.41 0.22 - 4 H 1 0.74 0.48 0.26 - 5 H 1 0.74 0.48 0.26 - 6 Cl 17 17.52 2.00 1.96 5.91 1.09 2.95 0.92 2.69 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -0.944257 0.000000 13.856916 - 1 0 1 0 -1.972128 0.000000 15.031383 - 1 0 0 1 -2.063295 0.000000 25.528756 - - 2 2 0 0 -19.943905 0.000000 14.823983 - 2 1 1 0 -1.910466 0.000000 5.129172 - 2 1 0 1 -1.389253 0.000000 16.229148 - 2 0 2 0 -44.979224 0.000000 378.175129 - 2 0 1 1 -9.130441 0.000000 92.679473 - 2 0 0 2 -23.766270 0.000000 54.059459 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.119444 1.318660 0.003823 -0.002551 0.012554 -0.001945 - 2 F 0.655337 5.171123 2.274299 -0.001074 0.000135 -0.001523 - 3 H 0.719973 2.249441 1.642627 0.003347 -0.003588 0.004098 - 4 H 0.770531 1.699754 -1.785833 0.001301 0.001998 -0.002686 - 5 H -2.152323 1.307855 -0.061470 -0.003115 0.000450 -0.000055 - 6 Cl 0.549257 -2.628102 0.308342 0.002093 -0.011550 0.002110 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.39 | - ---------------------------------------- - | WALL | 0.08 | 0.39 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -595.64358428529363 - neb: running bead 7 - - solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 - - --------------- - -cosmo- solvent - --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.500 - atomic radii = - -------------- - 1 6.000 2.000 - 2 9.000 1.720 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.11887590 1.25606421 0.00188043 2.000 - 2 1.03187880 5.00978193 2.84760040 1.720 - 3 0.69632304 2.32612994 1.61478637 1.300 - 4 0.74788475 1.67455434 -1.79187488 1.300 - 5 -2.15315445 1.29704480 -0.07147049 1.300 - 6 0.54198075 -2.49105486 0.34100622 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 168 ) 168 - 2 ( 28, 459 ) 459 - 3 ( 4, 14 ) 14 - 4 ( 11, 169 ) 169 - 5 ( 16, 162 ) 162 - 6 ( 28, 463 ) 463 - number of -cosmo- surface points = 108 - molecular surface = 89.510 angstrom**2 - molecular volume = 55.150 angstrom**3 - G(cav/disp) = 1.308 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - F-CH3-Cl- NEB calculations - - - - ao basis = "ao basis" - functions = 37 - atoms = 6 - closed shells = 18 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = ./neb-fch3cl.movecs - output vectors = ./neb-fch3cl.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - F 3-21g 5 9 3s2p - H 3-21g 2 2 2s - Cl 3-21g 7 13 4s3p - - - - Forming initial guess at 374.8s - - - Loading old vectors from job with title : - -F-CH3-Cl- NEB calculations - - - Starting SCF solution at 374.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.920D+04 #integrals = 1.805D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -595.6492530914 1.63D-02 5.01D-03 367.8 - 2 -595.6492838015 1.11D-03 8.94D-04 367.9 - 3 -595.6492852672 2.32D-04 1.89D-04 368.0 - 4 -595.6492855087 4.59D-05 3.72D-05 368.1 - 5 -595.6492850915 8.15D-06 5.25D-06 368.1 - 6 -595.6492851977 1.60D-06 1.04D-06 368.2 - 7 -595.6492852275 3.07D-07 1.43D-07 368.3 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -595.6492852275 - (electrostatic) solvation energy = 595.6492852275 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -595.649285227467 - One-electron energy = -1007.293833161682 - Two-electron energy = 321.525290554817 - Nuclear repulsion energy = 83.631893950028 - COSMO energy = 6.487363429369 - - Time for solution = 0.6s - - - Final eigenvalues - ----------------- - - 1 - 1 -104.0654 - 2 -25.8334 - 3 -11.2090 - 4 -10.4573 - 5 -7.9210 - 6 -7.9181 - 7 -7.9181 - 8 -1.2608 - 9 -1.0646 - 10 -0.9017 - 11 -0.5922 - 12 -0.5876 - 13 -0.4735 - 14 -0.4290 - 15 -0.4256 - 16 -0.3663 - 17 -0.3650 - 18 -0.3331 - 19 0.1654 - 20 0.3101 - 21 0.3490 - 22 0.4832 - 23 0.7335 - 24 0.8108 - 25 0.8143 - 26 0.8746 - 27 0.9624 - 28 0.9865 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.260838D+00 - MO Center= 5.4D-01, 2.6D+00, 1.5D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818827 2 F s 10 -0.251964 2 F s - 11 0.230105 2 F s - - Vector 9 Occ=2.000000D+00 E=-1.064555D+00 - MO Center= 2.0D-01, -8.4D-01, 1.3D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.513694 6 Cl s 34 0.429626 6 Cl s - 26 -0.411207 6 Cl s 6 0.292039 1 C s - - Vector 10 Occ=2.000000D+00 E=-9.016999D-01 - MO Center= -2.6D-02, 3.1D-01, -9.1D-03, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.592244 1 C s 34 -0.317961 6 Cl s - 30 -0.267965 6 Cl s 26 0.224697 6 Cl s - 1 -0.187799 1 C s 2 0.186734 1 C s - - Vector 11 Occ=2.000000D+00 E=-5.922126D-01 - MO Center= -1.6D-01, 6.0D-01, -2.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.320542 1 C px 7 0.255063 1 C px - 21 0.221405 4 H s 23 -0.214700 5 H s - 5 -0.201765 1 C pz 22 0.172919 4 H s - 24 -0.168547 5 H s 9 -0.161963 1 C pz - - Vector 12 Occ=2.000000D+00 E=-5.875934D-01 - MO Center= 7.6D-02, 8.7D-01, 3.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.309741 1 C pz 9 0.277439 1 C pz - 19 0.226715 3 H s 3 0.183205 1 C px - 7 0.162384 1 C px - - Vector 13 Occ=2.000000D+00 E=-4.735287D-01 - MO Center= 2.0D-01, -6.9D-01, 1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.483063 6 Cl py 36 0.392336 6 Cl py - 28 -0.228311 6 Cl py 8 -0.217211 1 C py - 4 -0.198268 1 C py - - Vector 14 Occ=2.000000D+00 E=-4.289853D-01 - MO Center= 2.9D-01, -1.1D+00, 2.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.497467 6 Cl pz 37 0.461786 6 Cl pz - 31 0.278534 6 Cl px 35 0.258275 6 Cl px - 29 -0.231447 6 Cl pz - - Vector 15 Occ=2.000000D+00 E=-4.256276D-01 - MO Center= 2.6D-01, -1.2D+00, 1.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.502253 6 Cl px 35 0.468186 6 Cl px - 33 -0.283580 6 Cl pz 37 -0.264346 6 Cl pz - 27 -0.233512 6 Cl px - - Vector 16 Occ=2.000000D+00 E=-3.663421D-01 - MO Center= 5.4D-01, 2.6D+00, 1.5D+00, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.585199 2 F px 12 0.466676 2 F px - 18 -0.260590 2 F pz 14 -0.208589 2 F pz - - Vector 17 Occ=2.000000D+00 E=-3.649512D-01 - MO Center= 5.4D-01, 2.6D+00, 1.5D+00, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.512718 2 F pz 14 0.405419 2 F pz - 17 -0.286205 2 F py 16 0.249911 2 F px - 13 -0.235266 2 F py 12 0.198066 2 F px - - Vector 18 Occ=2.000000D+00 E=-3.330639D-01 - MO Center= 4.6D-01, 2.1D+00, 1.2D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.494293 2 F py 13 0.402124 2 F py - 6 0.317677 1 C s 18 0.258074 2 F pz - 9 0.242967 1 C pz 20 -0.237573 3 H s - 14 0.209412 2 F pz 5 0.156237 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.654474D-01 - MO Center= 5.1D-02, 9.0D-03, 5.6D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.868757 1 C py 36 0.702383 6 Cl py - 6 -0.668590 1 C s 34 0.396293 6 Cl s - 4 0.365289 1 C py 32 0.295836 6 Cl py - 30 0.156939 6 Cl s - - Vector 20 Occ=0.000000D+00 E= 3.101433D-01 - MO Center= -3.7D-01, 7.7D-01, -4.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.981435 1 C s 24 -1.373401 5 H s - 22 -1.350884 4 H s 9 -0.620897 1 C pz - 7 -0.416410 1 C px 8 0.268980 1 C py - 20 -0.225226 3 H s 30 0.168354 6 Cl s - - Vector 21 Occ=0.000000D+00 E= 3.489952D-01 - MO Center= -3.4D-01, 7.7D-01, -4.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.519983 4 H s 24 -1.497056 5 H s - 7 -1.234107 1 C px 9 0.740984 1 C pz - 3 -0.246260 1 C px 8 -0.164650 1 C py - - Vector 22 Occ=0.000000D+00 E= 4.832058D-01 - MO Center= 3.7D-01, 1.1D+00, 8.4D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 2.220644 3 H s 9 -1.111337 1 C pz - 6 -0.993422 1 C s 8 -0.600684 1 C py - 7 -0.579835 1 C px 15 -0.403403 2 F s - 17 0.343754 2 F py 24 -0.305328 5 H s - 22 -0.303039 4 H s 5 -0.197728 1 C pz - - Vector 23 Occ=0.000000D+00 E= 7.335385D-01 - MO Center= 3.5D-01, -1.7D+00, 2.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.697989 6 Cl s 34 -1.692513 6 Cl s - 32 -0.505817 6 Cl py 26 -0.382827 6 Cl s - 36 0.327009 6 Cl py 8 -0.230472 1 C py - 28 0.152873 6 Cl py - - Vector 24 Occ=0.000000D+00 E= 8.108351D-01 - MO Center= 2.7D-01, -1.1D+00, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.011474 6 Cl pz 37 -0.925389 6 Cl pz - 31 0.509270 6 Cl px 35 -0.459341 6 Cl px - 29 -0.292464 6 Cl pz 36 -0.285188 6 Cl py - 32 0.251579 6 Cl py 19 0.238721 3 H s - 9 -0.226313 1 C pz 5 0.186244 1 C pz - - Vector 25 Occ=0.000000D+00 E= 8.143091D-01 - MO Center= 2.5D-01, -1.1D+00, 1.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.015117 6 Cl px 35 -0.931311 6 Cl px - 33 -0.545520 6 Cl pz 37 0.501368 6 Cl pz - 27 -0.293326 6 Cl px 7 -0.271622 1 C px - 23 -0.202967 5 H s 21 0.198657 4 H s - 3 0.174872 1 C px 29 0.157626 6 Cl pz - - Vector 26 Occ=0.000000D+00 E= 8.745629D-01 - MO Center= 1.6D-01, -7.7D-01, 8.9D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.509176 6 Cl py 34 1.289473 6 Cl s - 32 -1.013808 6 Cl py 8 0.967408 1 C py - 30 -0.876142 6 Cl s 6 -0.324995 1 C s - 35 -0.321863 6 Cl px 4 -0.295342 1 C py - 28 0.279852 6 Cl py 31 0.235137 6 Cl px - - Vector 27 Occ=0.000000D+00 E= 9.623548D-01 - MO Center= 6.9D-02, 4.0D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.258768 1 C px 9 -0.707373 1 C pz - 3 -0.654490 1 C px 35 -0.556713 6 Cl px - 23 0.479438 5 H s 21 -0.461715 4 H s - 31 0.368396 6 Cl px 5 0.366462 1 C pz - 37 0.316327 6 Cl pz 33 -0.210223 6 Cl pz - - Vector 28 Occ=0.000000D+00 E= 9.865465D-01 - MO Center= -1.0D-01, 3.1D-01, -1.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.291239 1 C pz 5 -0.711645 1 C pz - 7 0.708182 1 C px 37 -0.561996 6 Cl pz - 3 -0.411894 1 C px 19 -0.401980 3 H s - 33 0.367061 6 Cl pz 21 0.328295 4 H s - 35 -0.313852 6 Cl px 23 0.306446 5 H s - - - center of mass - -------------- - x = 0.52783160 y = 0.41281595 z = 0.95370077 - - moments of inertia (a.u.) - ------------------ - 812.204300541886 -34.255732704551 -27.492932766524 - -34.255732704551 118.413921863085 -214.858230697973 - -27.492932766524 -214.858230697973 728.138204618295 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.68 1.99 0.38 1.49 1.24 1.58 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.63 0.40 0.23 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.40 2.00 1.96 5.91 1.10 2.97 0.91 2.57 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 35.000000 - - 1 1 0 0 -1.200153 0.000000 17.078380 - 1 0 1 0 -2.329720 0.000000 15.574219 - 1 0 0 1 -2.554144 0.000000 31.188233 - - 2 2 0 0 -20.462022 0.000000 20.341658 - 2 1 1 0 -3.618866 0.000000 22.757105 - 2 1 0 1 -2.639418 0.000000 29.524169 - 2 0 2 0 -42.988813 0.000000 350.735780 - 2 0 1 1 -11.412654 0.000000 114.628887 - 2 0 0 2 -26.332652 0.000000 80.779781 - - - Parallel integral file used 6 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - F-CH3-Cl- NEB calculations - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -0.118876 1.256064 0.001880 -0.001333 0.005150 -0.000946 - 2 F 1.031879 5.009782 2.847600 -0.001118 0.002973 -0.002206 - 3 H 0.696323 2.326130 1.614786 0.002895 -0.003859 0.003560 - 4 H 0.747885 1.674554 -1.791875 0.001488 0.002169 -0.000881 - 5 H -2.153154 1.297045 -0.071470 -0.001984 0.000940 0.001114 - 6 Cl 0.541981 -2.491055 0.341006 0.000052 -0.007372 -0.000641 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.08 | 0.40 | - ---------------------------------------- - | WALL | 0.08 | 0.41 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 7 - neb: final energy -595.64928522746709 + neb: final energy -595.25441407524863 neb: running bead 8 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57838448 0.78500118 -1.24399609 2.000 + 2 2.33492622 11.09572693 5.73729130 1.720 + 3 0.49674664 4.18318590 1.20391813 1.300 + 4 0.70729137 1.03197140 -2.82404571 1.300 + 5 -3.69209389 -0.18660716 -3.35756819 1.300 + 6 2.39265863 -5.89887739 3.12216859 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 24, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 156 + molecular surface = 162.056 angstrom**2 + molecular volume = 96.942 angstrom**3 + G(cav/disp) = 1.670 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -171422,31 +111541,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12095249 1.26192336 0.00173588 2.000 - 2 1.42126597 4.77262754 3.42280286 1.720 - 3 0.69329806 2.33242381 1.61235391 1.300 - 4 0.73888719 1.67598926 -1.79393055 1.300 - 5 -2.15227698 1.29823709 -0.08271075 1.300 - 6 0.56966999 -2.39847426 0.39983823 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 21, 184 ) 184 - 2 ( 29, 473 ) 473 - 3 ( 1, 1 ) 1 - 4 ( 11, 169 ) 169 - 5 ( 16, 161 ) 161 - 6 ( 28, 461 ) 461 - number of -cosmo- surface points = 106 - molecular surface = 90.950 angstrom**2 - molecular volume = 56.140 angstrom**3 - G(cav/disp) = 1.315 kcal/mol ...... end of -cosmo- initialization ...... @@ -171482,7 +111576,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 375.9s + Forming initial guess at 374.3s Loading old vectors from job with title : @@ -171490,7 +111584,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 375.9s + Starting SCF solution at 374.3s @@ -171503,290 +111597,272 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106 -rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.864D+04 #integrals = 1.800D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6523150835 7.11D-03 2.87D-03 368.9 - 2 -595.6523210964 3.25D-04 2.53D-04 369.0 - 3 -595.6523215275 6.27D-05 4.98D-05 369.1 - 4 -595.6523216861 7.12D-06 5.55D-06 369.1 - 5 -595.6523215406 2.79D-06 1.71D-06 369.2 - 6 -595.6523216529 7.58D-07 3.24D-07 369.3 + 1 -595.1619724872 2.94D-02 8.92D-03 374.3 + 2 -595.1621672344 9.54D-04 7.02D-04 374.5 + 3 -595.1621676772 1.87D-04 1.40D-04 374.8 + 4 -595.1621677058 9.24D-05 4.94D-05 375.1 + 5 -595.1621677115 3.92D-05 3.31D-05 375.4 + 6 -595.1621677099 1.52D-05 1.19D-05 375.6 + 7 -595.1621677283 7.15D-06 4.25D-06 375.9 + 8 -595.1621676980 3.30D-06 2.84D-06 376.0 + 9 -595.1621677230 1.27D-06 1.04D-06 376.2 + 10 -595.1621677225 6.06D-07 3.74D-07 376.4 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6523216529 - (electrostatic) solvation energy = 595.6523216529 (******** kcal/mol) + sol phase energy = -595.1621677225 + (electrostatic) solvation energy = 595.1621677225 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652321652876 - One-electron energy = -1007.127005359617 - Two-electron energy = 321.417178826349 - Nuclear repulsion energy = 83.577936873209 - COSMO energy = 6.479568007183 + Total SCF energy = -595.162167722502 + One-electron energy = -918.524187166184 + Two-electron energy = 278.376061592720 + Nuclear repulsion energy = 38.875715703541 + COSMO energy = 6.110242147419 - Time for solution = 0.5s + Time for solution = 2.1s Final eigenvalues ----------------- 1 - 1 -104.0712 - 2 -25.8246 - 3 -11.2094 - 4 -10.4637 - 5 -7.9275 - 6 -7.9243 - 7 -7.9243 - 8 -1.2506 - 9 -1.0754 - 10 -0.9024 - 11 -0.5945 - 12 -0.5888 - 13 -0.4805 - 14 -0.4318 - 15 -0.4291 - 16 -0.3584 - 17 -0.3579 - 18 -0.3320 - 19 0.1692 - 20 0.3110 - 21 0.3475 - 22 0.4896 - 23 0.7325 - 24 0.8101 - 25 0.8124 - 26 0.8684 - 27 0.9589 - 28 0.9857 + 1 -103.9779 + 2 -25.7449 + 3 -11.3627 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8897 + 11 -0.5081 + 12 -0.3945 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0900 + 20 0.0382 + 21 0.0543 + 22 0.3038 + 23 0.7296 + 24 0.8590 + 25 0.8665 + 26 0.8668 + 27 0.9028 + 28 0.9505 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.250600D+00 - MO Center= 7.5D-01, 2.5D+00, 1.8D+00, r^2= 3.9D-01 + Vector 8 Occ=2.000000D+00 E=-1.193000D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.820946 2 F s 10 -0.252387 2 F s - 11 0.230307 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-1.075409D+00 - MO Center= 2.0D-01, -7.8D-01, 1.5D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.462038D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.511975 6 Cl s 34 0.419728 6 Cl s - 26 -0.408554 6 Cl s 6 0.302498 1 C s + 34 0.565230 6 Cl s 30 0.554653 6 Cl s + 26 -0.465345 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.023506D-01 - MO Center= -1.9D-02, 2.9D-01, -9.0D-04, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.897297D-01 + MO Center= -5.4D-02, 4.7D-01, -9.9D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.595125 1 C s 34 -0.325664 6 Cl s - 30 -0.275759 6 Cl s 26 0.229778 6 Cl s - 1 -0.186768 1 C s 2 0.183519 1 C s + 6 0.600388 1 C s 2 0.240576 1 C s + 21 0.229448 4 H s 1 -0.205024 1 C s - Vector 11 Occ=2.000000D+00 E=-5.944722D-01 - MO Center= -1.6D-01, 5.8D-01, -1.9D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-5.080954D-01 + MO Center= -4.5D-01, 4.5D-01, -6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.323663 1 C px 7 0.260817 1 C px - 21 0.216107 4 H s 23 -0.215427 5 H s - 5 -0.192213 1 C pz 22 0.166755 4 H s - 24 -0.166797 5 H s 9 -0.155373 1 C pz + 6 0.462661 1 C s 5 0.302142 1 C pz + 3 -0.271628 1 C px 9 0.250961 1 C pz + 7 -0.233985 1 C px 21 -0.218110 4 H s + 22 -0.201243 4 H s - Vector 12 Occ=2.000000D+00 E=-5.887720D-01 - MO Center= 8.5D-02, 7.9D-01, 2.8D-01, r^2= 1.7D+00 + Vector 12 Occ=2.000000D+00 E=-3.944623D-01 + MO Center= -6.6D-01, 5.9D-01, -7.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.316792 1 C pz 9 0.286218 1 C pz - 19 0.226460 3 H s 3 0.175083 1 C px - 7 0.157137 1 C px + 24 0.340079 5 H s 9 -0.274492 1 C pz + 20 -0.261012 3 H s 7 -0.247996 1 C px + 8 -0.210283 1 C py 5 -0.205624 1 C pz + 3 -0.182554 1 C px 23 0.167393 5 H s + 4 -0.151707 1 C py - Vector 13 Occ=2.000000D+00 E=-4.804664D-01 - MO Center= 2.0D-01, -6.9D-01, 1.7D-01, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-3.683272D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.485311 6 Cl py 36 0.382257 6 Cl py - 28 -0.228911 6 Cl py 8 -0.226808 1 C py - 4 -0.214122 1 C py + 35 0.475968 6 Cl px 31 0.451354 6 Cl px + 37 -0.332626 6 Cl pz 33 -0.315443 6 Cl pz + 27 -0.215967 6 Cl px 29 0.150933 6 Cl pz - Vector 14 Occ=2.000000D+00 E=-4.317790D-01 - MO Center= 3.1D-01, -1.0D+00, 2.8D-01, r^2= 2.1D+00 + Vector 14 Occ=2.000000D+00 E=-3.683163D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.498454 6 Cl pz 37 0.459314 6 Cl pz - 31 0.275307 6 Cl px 35 0.253443 6 Cl px - 29 -0.231366 6 Cl pz + 37 0.418188 6 Cl pz 33 0.396524 6 Cl pz + 35 0.317248 6 Cl px 31 0.300822 6 Cl px + 36 0.252679 6 Cl py 32 0.239736 6 Cl py + 29 -0.189735 6 Cl pz - Vector 15 Occ=2.000000D+00 E=-4.290967D-01 - MO Center= 2.6D-01, -1.1D+00, 1.8D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.682882D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.502159 6 Cl px 35 0.464530 6 Cl px - 33 -0.284088 6 Cl pz 37 -0.262816 6 Cl pz - 27 -0.232967 6 Cl px + 36 0.522648 6 Cl py 32 0.495285 6 Cl py + 28 -0.237023 6 Cl py 37 -0.232160 6 Cl pz + 33 -0.219896 6 Cl pz - Vector 16 Occ=2.000000D+00 E=-3.583962D-01 - MO Center= 7.5D-01, 2.5D+00, 1.8D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.018906D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.590656 2 F px 12 0.470253 2 F px - 18 -0.254376 2 F pz 14 -0.203102 2 F pz + 17 0.493836 2 F py 18 0.385756 2 F pz + 13 0.381296 2 F py 14 0.297846 2 F pz + 16 0.181089 2 F px - Vector 17 Occ=2.000000D+00 E=-3.579495D-01 - MO Center= 7.5D-01, 2.5D+00, 1.8D+00, r^2= 4.6D-01 + Vector 17 Occ=2.000000D+00 E=-3.018833D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.454521 2 F pz 17 -0.404616 2 F py - 14 0.359559 2 F pz 13 -0.325302 2 F py - 16 0.205643 2 F px 12 0.162690 2 F px + 18 0.523937 2 F pz 14 0.404544 2 F pz + 17 -0.340940 2 F py 13 -0.263247 2 F py + 16 -0.186335 2 F px - Vector 18 Occ=2.000000D+00 E=-3.320109D-01 - MO Center= 6.4D-01, 2.1D+00, 1.5D+00, r^2= 1.8D+00 + Vector 18 Occ=2.000000D+00 E=-3.018831D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.436675 2 F py 13 0.357760 2 F py - 18 0.338562 2 F pz 6 0.325228 1 C s - 20 -0.285785 3 H s 14 0.277728 2 F pz - 9 0.237495 1 C pz + 16 0.598295 2 F px 12 0.461957 2 F px + 17 -0.255654 2 F py 13 -0.197396 2 F py - Vector 19 Occ=0.000000D+00 E= 1.691703D-01 - MO Center= 6.3D-02, -2.7D-02, 6.9D-02, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E=-8.998480D-02 + MO Center= -3.7D-01, 1.3D+00, -1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.884119 1 C py 6 -0.751268 1 C s - 36 0.750306 6 Cl py 34 0.448628 6 Cl s - 4 0.350091 1 C py 32 0.300493 6 Cl py - 30 0.153174 6 Cl s + 20 0.594688 3 H s 24 0.399226 5 H s + 6 -0.321763 1 C s 19 0.251196 3 H s + 23 0.150537 5 H s - Vector 20 Occ=0.000000D+00 E= 3.110137D-01 - MO Center= -3.7D-01, 7.7D-01, -4.7D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 3.815512D-02 + MO Center= -2.4D-01, 6.2D-01, -5.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.957791 1 C s 24 -1.380741 5 H s - 22 -1.360806 4 H s 9 -0.652189 1 C pz - 7 -0.431782 1 C px 8 0.264571 1 C py - 20 -0.175861 3 H s 30 0.175642 6 Cl s + 8 0.658612 1 C py 4 0.400511 1 C py + 20 -0.330864 3 H s 7 -0.181751 1 C px - Vector 21 Occ=0.000000D+00 E= 3.475163D-01 - MO Center= -3.4D-01, 7.7D-01, -4.7D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 5.428468D-02 + MO Center= -9.5D-01, 3.5D-01, -1.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.519088 4 H s 24 -1.499809 5 H s - 7 -1.237518 1 C px 9 0.740091 1 C pz - 3 -0.244802 1 C px 8 -0.165440 1 C py + 24 0.647083 5 H s 7 0.466361 1 C px + 9 0.361396 1 C pz 3 0.299355 1 C px + 20 -0.273506 3 H s 5 0.225790 1 C pz + 23 0.193790 5 H s - Vector 22 Occ=0.000000D+00 E= 4.895676D-01 - MO Center= 3.6D-01, 1.2D+00, 8.2D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 3.038249D-01 + MO Center= 3.8D-01, 5.5D-01, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.156343 3 H s 9 -1.094834 1 C pz - 6 -0.978871 1 C s 8 -0.581963 1 C py - 7 -0.573013 1 C px 15 -0.365109 2 F s - 24 -0.291613 5 H s 17 0.289530 2 F py - 22 -0.288785 4 H s 5 -0.201480 1 C pz + 22 1.968526 4 H s 6 -1.279976 1 C s + 9 0.824143 1 C pz 7 -0.670746 1 C px + 5 0.214389 1 C pz 3 -0.187446 1 C px - Vector 23 Occ=0.000000D+00 E= 7.324950D-01 - MO Center= 3.7D-01, -1.6D+00, 2.5D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.295806D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.709059 6 Cl s 30 1.694950 6 Cl s - 32 -0.510307 6 Cl py 26 -0.379867 6 Cl s - 36 0.313972 6 Cl py 8 -0.257599 1 C py - 28 0.154416 6 Cl py + 30 1.858106 6 Cl s 34 -1.713572 6 Cl s + 26 -0.443614 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.100950D-01 - MO Center= 2.9D-01, -1.1D+00, 2.4D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.590272D-01 + MO Center= 1.1D+00, -2.8D+00, 1.4D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.027295 6 Cl pz 37 -0.944975 6 Cl pz - 31 0.482590 6 Cl px 35 -0.437080 6 Cl px - 36 -0.316543 6 Cl py 29 -0.296479 6 Cl pz - 32 0.282826 6 Cl py 19 0.227496 3 H s - 9 -0.205691 1 C pz 5 0.168955 1 C pz + 32 0.929414 6 Cl py 36 -0.859904 6 Cl py + 33 -0.574629 6 Cl pz 37 0.531639 6 Cl pz + 31 -0.447022 6 Cl px 35 0.413602 6 Cl px + 28 -0.270070 6 Cl py 4 -0.263677 1 C py + 9 -0.224611 1 C pz 8 0.213647 1 C py - Vector 25 Occ=0.000000D+00 E= 8.124241D-01 - MO Center= 2.7D-01, -1.1D+00, 1.9D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.665482D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.031826 6 Cl px 35 -0.951328 6 Cl px - 33 -0.524596 6 Cl pz 37 0.484662 6 Cl pz - 27 -0.297680 6 Cl px 7 -0.250741 1 C px - 23 -0.198580 5 H s 21 0.189717 4 H s - 3 0.166168 1 C px 29 0.151341 6 Cl pz + 31 0.938661 6 Cl px 35 -0.871975 6 Cl px + 33 -0.815513 6 Cl pz 37 0.757573 6 Cl pz + 27 -0.272410 6 Cl px 29 0.236672 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.684188D-01 - MO Center= 1.8D-01, -7.6D-01, 1.2D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.667805D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.524571 6 Cl py 34 1.338519 6 Cl s - 32 -1.001552 6 Cl py 8 0.994887 1 C py - 30 -0.886115 6 Cl s 35 -0.354439 6 Cl px - 6 -0.346187 1 C s 4 -0.299644 1 C py - 28 0.277152 6 Cl py 37 -0.259302 6 Cl pz + 32 0.768610 6 Cl py 33 0.724972 6 Cl pz + 36 -0.714087 6 Cl py 37 -0.673543 6 Cl pz + 31 0.664888 6 Cl px 35 -0.617721 6 Cl px + 28 -0.223051 6 Cl py 29 -0.210388 6 Cl pz + 27 -0.192951 6 Cl px - Vector 27 Occ=0.000000D+00 E= 9.588553D-01 - MO Center= 6.1D-02, 4.2D-01, 1.6D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.027801D-01 + MO Center= -3.4D-01, 3.1D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.255044 1 C px 9 -0.726081 1 C pz - 3 -0.652771 1 C px 35 -0.549036 6 Cl px - 23 0.479312 5 H s 21 -0.469182 4 H s - 5 0.376633 1 C pz 31 0.348363 6 Cl px - 37 0.321377 6 Cl pz 33 -0.205006 6 Cl pz + 9 -0.989485 1 C pz 7 0.919017 1 C px + 21 -0.596205 4 H s 3 -0.586261 1 C px + 5 0.573984 1 C pz 6 0.409190 1 C s + 22 -0.274347 4 H s - Vector 28 Occ=0.000000D+00 E= 9.857287D-01 - MO Center= -1.1D-01, 3.5D-01, -1.3D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.504888D-01 + MO Center= -1.5D-01, 7.1D-02, -4.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.311108 1 C pz 7 0.741287 1 C px - 5 -0.718326 1 C pz 37 -0.540272 6 Cl pz - 3 -0.422988 1 C px 19 -0.400019 3 H s - 33 0.333333 6 Cl pz 21 0.327906 4 H s - 23 0.318580 5 H s 35 -0.303714 6 Cl px + 4 0.906939 1 C py 8 -0.784460 1 C py + 3 -0.444467 1 C px 7 0.420674 1 C px + 5 -0.284664 1 C pz 32 0.279574 6 Cl py + 36 -0.270242 6 Cl py 9 0.234991 1 C pz + 33 -0.193529 6 Cl pz 37 0.187045 6 Cl pz center of mass -------------- - x = 0.64857019 y = 0.39558442 z = 1.14166268 + x = 1.71878530 y = 0.27557346 z = 2.87333407 moments of inertia (a.u.) ------------------ - 796.351175203838 -61.619737087145 -49.270350756132 - -61.619737087145 170.699208045828 -246.338365152969 - -49.270350756132 -246.338365152969 678.818366942525 + 4012.767947489518 35.947161313488 -194.729247864277 + 35.947161313488 554.533259663392 -501.819243580897 + -194.729247864277 -501.819243580897 3695.152014901473 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.50 1.25 1.60 - 2 F 9 9.81 1.98 0.42 2.47 1.57 3.36 - 3 H 1 0.65 0.40 0.24 - 4 H 1 0.74 0.47 0.27 - 5 H 1 0.74 0.47 0.27 - 6 Cl 17 17.35 2.00 1.96 5.91 1.10 2.97 0.90 2.51 + 1 C 6 6.18 1.99 0.45 1.03 1.38 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.49 0.22 + 5 H 1 0.70 0.18 0.52 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -171795,19 +111871,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.540126 0.000000 21.029977 - 1 0 1 0 -2.392621 0.000000 15.057776 - 1 0 0 1 -3.112931 0.000000 37.348604 + 1 1 0 0 -5.102604 0.000000 55.731170 + 1 0 1 0 -2.777730 0.000000 9.319184 + 1 0 0 1 -9.978928 0.000000 92.270815 - 2 2 0 0 -21.246301 0.000000 29.443569 - 2 1 1 0 -5.108552 0.000000 36.966268 - 2 1 0 1 -4.331121 0.000000 47.623695 - 2 0 2 0 -40.948730 0.000000 322.286566 - 2 0 1 1 -13.369496 0.000000 131.378689 - 2 0 0 2 -29.486657 0.000000 113.982746 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -28.482137 0.000000 162.774532 + 2 1 1 0 -10.249453 0.000000 -5.996000 + 2 1 0 1 -16.811251 0.000000 262.874313 + 2 0 2 0 -168.211217 0.000000 1721.877423 + 2 0 1 1 -42.950140 0.000000 256.730027 + 2 0 0 2 -57.696714 0.000000 491.946602 NWChem Gradients Module ----------------------- @@ -171824,42 +111897,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.120952 1.261923 0.001736 -0.000308 0.000352 -0.000484 - 2 F 1.421266 4.772628 3.422803 -0.000140 0.005896 0.000724 - 3 H 0.693298 2.332424 1.612354 0.001488 -0.003511 0.001303 - 4 H 0.738887 1.675989 -1.793931 0.000901 0.001086 -0.000311 - 5 H -2.152277 1.298237 -0.082711 -0.000830 0.000170 0.000790 - 6 Cl 0.569670 -2.398474 0.399838 -0.001110 -0.003993 -0.002022 + 1 C -0.578384 0.785001 -1.243996 0.056501 -0.045371 0.023933 + 2 F 2.334926 11.095727 5.737291 0.000027 0.000062 0.000067 + 3 H 0.496747 4.183186 1.203918 0.012862 0.048735 0.023710 + 4 H 0.707291 1.031971 -2.824046 -0.008495 0.008983 0.000198 + 5 H -3.692094 -0.186607 -3.357568 -0.060921 -0.012103 -0.048236 + 6 Cl 2.392659 -5.898877 3.122169 0.000026 -0.000305 0.000328 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.39 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.08 | 0.39 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 8 - neb: final energy -595.65232165287580 + neb: final energy -595.16216772250232 neb: running bead 9 + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent --------------- - Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps+1/2) = 0.98099 - surface charge correction = scale + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.56191977 0.75350584 -1.25080702 2.000 + 2 2.69622818 12.54060592 6.47211689 1.720 + 3 0.62232632 4.69482902 1.47221919 1.300 + 4 0.65391163 1.06903812 -2.93529460 1.300 + 5 -4.01439558 -0.35121312 -3.87216327 1.300 + 6 2.62968159 -6.81712349 3.47360259 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.425 angstrom**2 + molecular volume = 100.332 angstrom**3 + G(cav/disp) = 1.702 kcal/mol -lineq- algorithm = 1 -bem- low level = 2 - -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.500 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.000 @@ -171868,31 +111967,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.000 1.300 5 1.000 1.300 6 17.000 2.050 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.12390622 1.28470681 0.00217737 2.000 - 2 1.80714983 4.51158791 4.00729926 1.720 - 3 0.68796414 2.32383406 1.60712933 1.300 - 4 0.72989531 1.67979426 -1.79926637 1.300 - 5 -2.15369400 1.30576048 -0.09201293 1.300 - 6 0.62854209 -2.31207356 0.49332665 2.050 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 20, 191 ) 191 - 2 ( 29, 491 ) 491 - 3 ( 0, 0 ) 0 - 4 ( 11, 168 ) 168 - 5 ( 16, 157 ) 157 - 6 ( 28, 458 ) 458 - number of -cosmo- surface points = 104 - molecular surface = 92.099 angstrom**2 - molecular volume = 56.851 angstrom**3 - G(cav/disp) = 1.320 kcal/mol ...... end of -cosmo- initialization ...... @@ -171928,7 +112002,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 376.9s + Forming initial guess at 376.6s Loading old vectors from job with title : @@ -171936,7 +112010,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 F-CH3-Cl- NEB calculations - Starting SCF solution at 376.9s + Starting SCF solution at 376.6s @@ -171949,290 +112023,278 @@ F-CH3-Cl- NEB calculations ---------------------------------------------- COSMO solvation phase -rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 104 -rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 104 - - Integral file = ./neb-fch3cl.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 42386 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.819D+04 #integrals = 1.777D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -595.6527331913 3.92D-03 1.65D-03 369.9 - 2 -595.6527352581 1.02D-04 4.48D-05 370.0 - 3 -595.6527354401 1.20D-05 5.52D-06 370.0 - 4 -595.6527355055 2.37D-06 1.85D-06 370.1 - 5 -595.6527355974 5.93D-07 3.28D-07 370.2 + 1 -595.0936528899 1.76D-02 7.89D-03 376.6 + 2 -595.0937174152 1.12D-03 9.31D-04 376.8 + 3 -595.0937192596 9.32D-04 7.23D-04 377.2 + 4 -595.0937197185 5.19D-04 3.70D-04 377.5 + 5 -595.0937201667 2.72D-04 2.04D-04 377.9 + 6 -595.0937202177 9.58D-05 7.26D-05 378.3 + 7 -595.0937202298 6.05D-05 5.01D-05 378.6 + 8 -595.0937202324 2.60D-05 2.40D-05 378.9 + 9 -595.0937202361 2.03D-05 1.30D-05 379.2 + 10 -595.0937202325 1.10D-05 8.95D-06 379.4 + 11 -595.0937202213 8.60D-06 5.17D-06 379.7 + 12 -595.0937202353 4.88D-06 3.49D-06 379.9 + 13 -595.0937202458 3.98D-06 2.01D-06 380.1 + 14 -595.0937202407 2.31D-06 1.40D-06 380.3 + 15 -595.0937202325 1.30D-06 1.08D-06 380.4 + 16 -595.0937202235 8.11D-07 4.70D-07 380.6 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -595.6527355974 - (electrostatic) solvation energy = 595.6527355974 (******** kcal/mol) + sol phase energy = -595.0937202235 + (electrostatic) solvation energy = 595.0937202235 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -595.652735597367 - One-electron energy = -1005.985643702682 - Two-electron energy = 320.821990113126 - Nuclear repulsion energy = 83.034775416626 - COSMO energy = 6.476142575563 + Total SCF energy = -595.093720223454 + One-electron energy = -910.268956956351 + Two-electron energy = 274.325018111112 + Nuclear repulsion energy = 34.773663763176 + COSMO energy = 6.076554858609 - Time for solution = 0.4s + Time for solution = 4.1s Final eigenvalues ----------------- 1 - 1 -104.0759 - 2 -25.8137 - 3 -11.2168 - 4 -10.4687 - 5 -7.9325 - 6 -7.9292 - 7 -7.9291 - 8 -1.2386 - 9 -1.0840 - 10 -0.9073 - 11 -0.5997 - 12 -0.5964 - 13 -0.4860 - 14 -0.4338 - 15 -0.4324 - 16 -0.3487 - 17 -0.3486 - 18 -0.3296 - 19 0.1682 - 20 0.3097 - 21 0.3441 - 22 0.4667 - 23 0.7307 - 24 0.8093 - 25 0.8099 - 26 0.8643 - 27 0.9538 - 28 0.9789 + 1 -103.9778 + 2 -25.7453 + 3 -11.3568 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8778 + 11 -0.4987 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3427 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1111 + 20 0.0168 + 21 0.0372 + 22 0.2950 + 23 0.7300 + 24 0.8657 + 25 0.8667 + 26 0.8667 + 27 0.9183 + 28 0.9229 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 8 Occ=2.000000D+00 E=-1.238601D+00 - MO Center= 9.5D-01, 2.4D+00, 2.1D+00, r^2= 3.8D-01 + Vector 8 Occ=2.000000D+00 E=-1.193420D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.825792 2 F s 10 -0.253013 2 F s - 11 0.230092 2 F s + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s - Vector 9 Occ=2.000000D+00 E=-1.083977D+00 - MO Center= 2.2D-01, -7.2D-01, 1.8D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-9.462838D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.508522 6 Cl s 34 0.410123 6 Cl s - 26 -0.404759 6 Cl s 6 0.313722 1 C s + 34 0.565311 6 Cl s 30 0.554588 6 Cl s + 26 -0.465337 6 Cl s - Vector 10 Occ=2.000000D+00 E=-9.072513D-01 - MO Center= -4.6D-03, 2.8D-01, 1.9D-02, r^2= 2.0D+00 + Vector 10 Occ=2.000000D+00 E=-8.778348D-01 + MO Center= -5.2D-02, 4.7D-01, -1.0D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.591687 1 C s 34 -0.333875 6 Cl s - 30 -0.285274 6 Cl s 26 0.236605 6 Cl s - 1 -0.185425 1 C s 2 0.182335 1 C s + 6 0.600564 1 C s 2 0.246560 1 C s + 21 0.226353 4 H s 1 -0.205957 1 C s - Vector 11 Occ=2.000000D+00 E=-5.996504D-01 - MO Center= -1.5D-01, 5.9D-01, -1.8D-01, r^2= 1.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.987279D-01 + MO Center= -3.8D-01, 4.2D-01, -5.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.317665 1 C px 7 0.257878 1 C px - 21 0.219124 4 H s 23 -0.209586 5 H s - 5 -0.205406 1 C pz 9 -0.168543 1 C pz - 22 0.164369 4 H s 24 -0.158113 5 H s + 6 0.500158 1 C s 5 0.344230 1 C pz + 9 0.293016 1 C pz 3 -0.233013 1 C px + 21 -0.217647 4 H s 22 -0.214374 4 H s + 7 -0.195420 1 C px - Vector 12 Occ=2.000000D+00 E=-5.963578D-01 - MO Center= 5.6D-02, 7.4D-01, 2.5D-01, r^2= 1.6D+00 + Vector 12 Occ=2.000000D+00 E=-3.684404D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.314809 1 C pz 9 0.281033 1 C pz - 19 0.230198 3 H s 3 0.190948 1 C px - 7 0.168793 1 C px + 36 0.492182 6 Cl py 32 0.466477 6 Cl py + 37 -0.302745 6 Cl pz 33 -0.286934 6 Cl pz + 28 -0.223229 6 Cl py - Vector 13 Occ=2.000000D+00 E=-4.859855D-01 - MO Center= 2.2D-01, -6.7D-01, 2.0D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.684228D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.480754 6 Cl py 36 0.369705 6 Cl py - 8 -0.237049 1 C py 4 -0.226511 1 C py - 28 -0.226469 6 Cl py + 35 0.406009 6 Cl px 31 0.384880 6 Cl px + 37 -0.380788 6 Cl pz 33 -0.360979 6 Cl pz + 27 -0.184174 6 Cl px 29 0.172736 6 Cl pz + 36 -0.172264 6 Cl py 32 -0.163294 6 Cl py - Vector 14 Occ=2.000000D+00 E=-4.337910D-01 - MO Center= 3.3D-01, -1.0D+00, 3.1D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.684206D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.495578 6 Cl pz 37 0.454477 6 Cl pz - 31 0.277609 6 Cl px 35 0.254548 6 Cl px - 29 -0.229621 6 Cl pz + 35 0.411136 6 Cl px 31 0.389747 6 Cl px + 37 0.320737 6 Cl pz 33 0.304049 6 Cl pz + 36 0.260013 6 Cl py 32 0.246495 6 Cl py + 27 -0.186502 6 Cl px - Vector 15 Occ=2.000000D+00 E=-4.323670D-01 - MO Center= 2.9D-01, -1.1D+00, 2.2D-01, r^2= 1.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.426825D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.498471 6 Cl px 35 0.458247 6 Cl px - 33 -0.292351 6 Cl pz 37 -0.268734 6 Cl pz - 27 -0.230907 6 Cl px + 24 0.489224 5 H s 7 -0.271437 1 C px + 9 -0.245460 1 C pz 20 -0.196381 3 H s + 3 -0.189311 1 C px 23 0.190227 5 H s + 8 -0.172244 1 C py 5 -0.170483 1 C pz - Vector 16 Occ=2.000000D+00 E=-3.487210D-01 - MO Center= 9.6D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 16 Occ=2.000000D+00 E=-3.023116D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.589720 2 F px 12 0.468572 2 F px - 18 -0.258842 2 F pz 14 -0.205873 2 F pz + 17 0.514640 2 F py 13 0.397359 2 F py + 18 0.369104 2 F pz 14 0.284989 2 F pz + 16 0.156154 2 F px - Vector 17 Occ=2.000000D+00 E=-3.485984D-01 - MO Center= 9.6D-01, 2.4D+00, 2.1D+00, r^2= 4.3D-01 + Vector 17 Occ=2.000000D+00 E=-3.023032D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.498231 2 F py 13 0.396657 2 F py - 18 -0.378490 2 F pz 14 -0.300017 2 F pz - 16 -0.152735 2 F px + 18 0.486788 2 F pz 14 0.375859 2 F pz + 16 -0.362356 2 F px 12 -0.279783 2 F px + 17 -0.239181 2 F py 13 -0.184677 2 F py - Vector 18 Occ=2.000000D+00 E=-3.296266D-01 - MO Center= 8.6D-01, 2.2D+00, 1.9D+00, r^2= 1.3D+00 + Vector 18 Occ=2.000000D+00 E=-3.023030D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.412367 2 F pz 17 0.369197 2 F py - 14 0.336978 2 F pz 20 -0.319547 3 H s - 6 0.311067 1 C s 13 0.301280 2 F py - 9 0.213404 1 C pz 16 0.191059 2 F px - 12 0.156193 2 F px + 16 0.519409 2 F px 12 0.401047 2 F px + 17 -0.321578 2 F py 13 -0.248298 2 F py + 18 0.228632 2 F pz 14 0.176532 2 F pz - Vector 19 Occ=0.000000D+00 E= 1.681696D-01 - MO Center= 7.8D-02, -3.3D-02, 9.0D-02, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E=-1.111231D-01 + MO Center= -1.1D-01, 1.9D+00, 2.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.883840 1 C py 6 0.804407 1 C s - 36 -0.771495 6 Cl py 34 -0.477720 6 Cl s - 4 -0.341616 1 C py 32 -0.303070 6 Cl py - 7 0.163248 1 C px 35 0.160545 6 Cl px + 20 0.654005 3 H s 24 0.329238 5 H s + 19 0.302119 3 H s 6 -0.174347 1 C s - Vector 20 Occ=0.000000D+00 E= 3.097255D-01 - MO Center= -3.7D-01, 7.8D-01, -4.8D-01, r^2= 2.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.676441D-02 + MO Center= -8.8D-01, 4.0D-01, -1.0D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.956257 1 C s 24 -1.377939 5 H s - 22 -1.362207 4 H s 9 -0.653804 1 C pz - 7 -0.429659 1 C px 8 0.259757 1 C py - 30 0.178913 6 Cl s 20 -0.176828 3 H s + 24 0.543763 5 H s 7 0.377583 1 C px + 9 0.302092 1 C pz 8 0.281026 1 C py + 20 -0.267480 3 H s 3 0.263261 1 C px + 5 0.206775 1 C pz 4 0.192217 1 C py + 23 0.173133 5 H s - Vector 21 Occ=0.000000D+00 E= 3.440919D-01 - MO Center= -3.5D-01, 7.7D-01, -4.8D-01, r^2= 2.7D+00 + Vector 21 Occ=0.000000D+00 E= 3.716782D-02 + MO Center= -3.1D-01, 4.3D-01, -6.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.515318 4 H s 24 -1.501492 5 H s - 7 -1.237827 1 C px 9 0.737422 1 C pz - 3 -0.244222 1 C px 8 -0.162560 1 C py + 8 0.606791 1 C py 4 0.364560 1 C py + 7 -0.329159 1 C px 3 -0.202452 1 C px - Vector 22 Occ=0.000000D+00 E= 4.667430D-01 - MO Center= 3.5D-01, 1.2D+00, 8.1D-01, r^2= 2.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.949981D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 2.072302 3 H s 9 -1.089923 1 C pz - 6 -0.929463 1 C s 7 -0.572016 1 C px - 8 -0.541420 1 C py 22 -0.316048 4 H s - 24 -0.314133 5 H s 15 -0.275699 2 F s - 18 0.214096 2 F pz 5 -0.209170 1 C pz + 22 1.884666 4 H s 6 -1.203568 1 C s + 9 0.828543 1 C pz 7 -0.601787 1 C px + 5 0.233888 1 C pz 3 -0.176689 1 C px + 8 -0.161640 1 C py - Vector 23 Occ=0.000000D+00 E= 7.306707D-01 - MO Center= 4.1D-01, -1.6D+00, 3.1D-01, r^2= 2.0D+00 + Vector 23 Occ=0.000000D+00 E= 7.299556D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.718975 6 Cl s 30 1.695527 6 Cl s - 32 -0.506008 6 Cl py 26 -0.378944 6 Cl s - 36 0.303628 6 Cl py 8 -0.264922 1 C py - 28 0.153169 6 Cl py + 30 1.861650 6 Cl s 34 -1.716950 6 Cl s + 26 -0.444426 6 Cl s - Vector 24 Occ=0.000000D+00 E= 8.093207D-01 - MO Center= 3.1D-01, -1.0D+00, 2.7D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.657107D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.965726 6 Cl pz 37 -0.891078 6 Cl pz - 31 0.585808 6 Cl px 35 -0.534972 6 Cl px - 36 -0.341600 6 Cl py 32 0.322757 6 Cl py - 29 -0.278366 6 Cl pz 19 0.218362 3 H s - 9 -0.194829 1 C pz 27 -0.168951 6 Cl px + 32 0.993880 6 Cl py 36 -0.922871 6 Cl py + 33 -0.598573 6 Cl pz 37 0.555807 6 Cl pz + 31 -0.436383 6 Cl px 35 0.405207 6 Cl px + 28 -0.288476 6 Cl py 29 0.173737 6 Cl pz - Vector 25 Occ=0.000000D+00 E= 8.098873D-01 - MO Center= 2.9D-01, -1.0D+00, 2.4D-01, r^2= 2.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.666846D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.973944 6 Cl px 35 -0.900085 6 Cl px - 33 -0.631478 6 Cl pz 37 0.583849 6 Cl pz - 27 -0.280780 6 Cl px 7 -0.237223 1 C px - 21 0.198895 4 H s 23 -0.190279 5 H s - 29 0.182041 6 Cl pz 3 0.157827 1 C px + 31 0.912847 6 Cl px 33 -0.845032 6 Cl pz + 35 -0.848031 6 Cl px 37 0.785031 6 Cl pz + 27 -0.264916 6 Cl px 29 0.245236 6 Cl pz - Vector 26 Occ=0.000000D+00 E= 8.643433D-01 - MO Center= 2.1D-01, -7.3D-01, 1.7D-01, r^2= 2.9D+00 + Vector 26 Occ=0.000000D+00 E= 8.666980D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.524982 6 Cl py 34 1.354124 6 Cl s - 8 1.000059 1 C py 32 -0.994389 6 Cl py - 30 -0.882863 6 Cl s 35 -0.376278 6 Cl px - 6 -0.357426 1 C s 4 -0.303113 1 C py - 37 -0.295719 6 Cl pz 28 0.275777 6 Cl py + 32 0.738550 6 Cl py 31 0.729482 6 Cl px + 33 0.693968 6 Cl pz 36 -0.686115 6 Cl py + 35 -0.677691 6 Cl px 37 -0.644698 6 Cl pz + 28 -0.214333 6 Cl py 27 -0.211701 6 Cl px + 29 -0.201395 6 Cl pz - Vector 27 Occ=0.000000D+00 E= 9.537758D-01 - MO Center= 6.7D-02, 4.4D-01, 1.7D-01, r^2= 2.6D+00 + Vector 27 Occ=0.000000D+00 E= 9.183494D-01 + MO Center= -4.2D-01, 3.9D-01, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.259627 1 C px 9 -0.725413 1 C pz - 3 -0.654794 1 C px 35 -0.556344 6 Cl px - 23 0.476296 5 H s 21 -0.468255 4 H s - 5 0.376169 1 C pz 31 0.348229 6 Cl px - 37 0.321664 6 Cl pz 33 -0.201361 6 Cl pz + 9 1.079054 1 C pz 7 -0.787062 1 C px + 5 -0.707490 1 C pz 21 0.528582 4 H s + 3 0.519214 1 C px 6 -0.327098 1 C s + 22 0.269590 4 H s - Vector 28 Occ=0.000000D+00 E= 9.788905D-01 - MO Center= -1.0D-01, 3.7D-01, -1.2D-01, r^2= 2.4D+00 + Vector 28 Occ=0.000000D+00 E= 9.229075D-01 + MO Center= -7.6D-02, 1.1D+00, -2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.352454 1 C pz 7 0.749037 1 C px - 5 -0.717392 1 C pz 37 -0.533818 6 Cl pz - 19 -0.439150 3 H s 3 -0.407727 1 C px - 33 0.317761 6 Cl pz 21 0.314006 4 H s - 23 0.302631 5 H s 35 -0.290921 6 Cl px + 4 0.854936 1 C py 8 -0.724058 1 C py + 19 0.667674 3 H s 20 -0.457978 3 H s + 7 -0.227814 1 C px 21 0.200235 4 H s + 5 0.182242 1 C pz 3 0.153335 1 C px center of mass -------------- - x = 0.78392976 y = 0.37149652 z = 1.34979151 + x = 1.93762773 y = 0.20816649 z = 3.24740872 moments of inertia (a.u.) ------------------ - 787.695629247940 -82.088676124404 -75.410709683469 - -82.088676124404 233.107455420049 -269.627168179308 - -75.410709683469 -269.627168179308 633.257462713980 + 5175.186353172020 12.339781435925 -239.930705758329 + 12.339781435925 676.703834765742 -661.155898807856 + -239.930705758329 -661.155898807856 4782.006622517120 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.71 1.99 0.37 1.51 1.24 1.60 - 2 F 9 9.83 1.98 0.42 2.47 1.58 3.38 - 3 H 1 0.68 0.42 0.26 - 4 H 1 0.73 0.47 0.26 - 5 H 1 0.73 0.47 0.26 - 6 Cl 17 17.31 2.00 1.96 5.91 1.10 2.97 0.89 2.47 + 1 C 6 6.10 1.99 0.48 0.98 1.41 1.24 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.21 0.05 0.16 + 4 H 1 0.72 0.48 0.25 + 5 H 1 0.96 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -172241,19 +112303,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -1.000000 0.000000 35.000000 - 1 1 0 0 -1.935046 0.000000 25.470292 - 1 0 1 0 -2.403429 0.000000 14.316670 - 1 0 0 1 -3.759542 0.000000 44.181161 + 1 1 0 0 -4.640697 0.000000 62.860964 + 1 0 1 0 -1.861671 0.000000 6.908043 + 1 0 0 1 -9.912842 0.000000 104.460215 - 2 2 0 0 -22.304614 0.000000 41.844779 - 2 1 1 0 -6.469769 0.000000 47.730514 - 2 1 0 1 -6.515928 0.000000 70.436334 - 2 0 2 0 -39.025482 0.000000 293.896213 - 2 0 1 1 -15.231501 0.000000 143.932160 - 2 0 0 2 -33.443009 0.000000 154.492055 - - - Parallel integral file used 6 records with 0 large values + 2 2 0 0 -34.664173 0.000000 201.810433 + 2 1 1 0 -13.471649 0.000000 2.044546 + 2 1 0 1 -25.034791 0.000000 331.096997 + 2 0 2 0 -206.731231 0.000000 2232.159346 + 2 0 1 1 -52.813627 0.000000 327.397672 + 2 0 0 2 -70.706177 0.000000 617.279369 NWChem Gradients Module ----------------------- @@ -172270,121 +112329,146 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.123906 1.284707 0.002177 -0.000585 -0.001473 -0.001433 - 2 F 1.807150 4.511588 4.007299 0.002492 0.007137 0.006292 - 3 H 0.687964 2.323834 1.607129 -0.000165 -0.002801 -0.001320 - 4 H 0.729895 1.679794 -1.799266 0.000034 -0.000299 -0.001076 - 5 H -2.153694 1.305760 -0.092013 -0.000783 -0.000370 -0.000420 - 6 Cl 0.628542 -2.312074 0.493327 -0.000992 -0.002194 -0.002044 + 1 C -0.561920 0.753506 -1.250807 0.043920 -0.010355 0.040861 + 2 F 2.696228 12.540606 6.472117 0.000025 0.000067 0.000062 + 3 H 0.622326 4.694829 1.472219 0.003788 0.017258 0.008039 + 4 H 0.653912 1.069038 -2.935295 0.003097 0.005643 -0.008604 + 5 H -4.014396 -0.351213 -3.872163 -0.050849 -0.012512 -0.040437 + 6 Cl 2.629682 -6.817123 3.473603 0.000018 -0.000102 0.000079 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 0.37 | + | CPU | 0.01 | 0.01 | ---------------------------------------- - | WALL | 0.07 | 0.37 | + | WALL | 0.01 | 0.01 | ---------------------------------------- neb: finished bead 9 - neb: final energy -595.65273559736681 - neb: sum0a,sum0b,sum0,sum0_old= 6.0715335211565958E-003 5.0148904426797281E-003 5.0148904426797281E-003 6.0715335211565958E-003 1 T 0.10000000000000002 - neb: imax,Gmax= 44 1.8935419139221563E-002 + neb: final energy -595.09372022345428 + neb: sum0a,sum0b,sum0,sum0_old= 0.33381348227634983 0.30757437623716039 0.30757437623716039 0.33381348227634983 2 T 5.0000000000000010E-002 + neb: imax,Gmax= 35 0.22135039840460874 - neb: Path Energy # 10 + neb: Path Energy # 4 neb: ---------------------------- - neb: 1 -595.76264208007558 - neb: 2 -595.76007257462925 - neb: 3 -595.74386411786054 - neb: 4 -595.68941363011879 - neb: 5 -595.64348171672043 - neb: 6 -595.64358428529363 - neb: 7 -595.64928522746709 - neb: 8 -595.65232165287580 - neb: 9 -595.65273559736681 - neb: 10 -595.64653344787507 + neb: 1 -595.65115723259021 + neb: 2 -595.48982189307287 + neb: 3 -595.58356263561416 + neb: 4 -595.57509774961261 + neb: 5 -595.51228263382006 + neb: 6 -595.36892281494181 + neb: 7 -595.25441407524863 + neb: 8 -595.16216772250232 + neb: 9 -595.09372022345428 + neb: 10 -595.04783025341237 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.595E+03 * + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 6 - energy= -595.76264208007558 -C -0.129967 1.217025 0.011417 -F -0.349175 2.621331 -0.010145 -H 0.429645 0.964579 0.895286 -H 0.422060 0.933614 -0.867230 -H -1.081276 0.715716 0.024032 -Cl 0.244232 -1.971061 -0.001723 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 6 - energy= -595.76007257462925 -C -0.120264 1.214485 0.031553 -F -0.226794 2.626925 0.193483 -H 0.437291 0.903332 0.889526 -H 0.407818 0.959377 -0.878456 -H -1.091802 0.745473 0.001054 -Cl 0.316786 -1.805609 0.163277 +energy= -595.489822 +C -0.256607 0.546956 -0.379182 +F -0.004205 2.311350 0.831895 +H 0.123022 1.109048 0.283537 +H 0.273663 0.517517 -1.229220 +H -1.176423 0.409158 -0.124515 +Cl 0.337049 -0.768882 0.381413 6 - energy= -595.74386411786054 -C -0.101280 1.190032 0.055897 -F -0.063727 2.614354 0.476090 -H 0.445760 0.875508 0.897710 -H 0.399206 0.975193 -0.891915 -H -1.105959 0.761777 -0.005089 -Cl 0.326940 -1.674695 0.182829 +energy= -595.583563 +C -0.321726 0.534840 -0.624450 +F 0.245505 2.510055 1.447586 +H -0.086348 1.387088 -0.047038 +H 0.431729 0.501022 -1.336415 +H -1.200364 0.375663 -0.072175 +Cl 0.403659 -0.964124 0.640312 6 - energy= -595.68941363011879 -C -0.089967 1.059307 0.041728 -F 0.085539 2.654415 0.738331 -H 0.443515 0.958024 0.920400 -H 0.411310 0.950058 -0.915347 -H -1.125058 0.737177 -0.009552 -Cl 0.314060 -1.586112 0.173402 +energy= -595.575098 +C -0.310192 0.517912 -0.592929 +F 0.574968 3.215604 1.771943 +H -0.143429 1.461663 0.048980 +H 0.410448 0.514431 -1.413085 +H -1.401816 0.364013 -0.399183 +Cl 0.523665 -1.401635 0.792940 6 - energy= -595.64348171672043 -C -0.079147 0.860435 0.012875 -F 0.202917 2.722667 0.955852 -H 0.418598 1.079627 0.906470 -H 0.414028 0.924072 -0.937182 -H -1.140342 0.712293 -0.021735 -Cl 0.302365 -1.502245 0.166724 +energy= -595.512283 +C -0.286682 0.492576 -0.553422 +F 0.548553 3.962754 1.851344 +H -0.016970 1.569081 0.212658 +H 0.397251 0.520142 -1.423739 +H -1.424151 0.202333 -1.014758 +Cl 0.530694 -1.627378 0.787013 6 - energy= -595.64358428529363 -C -0.063207 0.697805 0.002023 -F 0.346789 2.736439 1.203506 -H 0.380993 1.190353 0.869240 -H 0.407747 0.899471 -0.945022 -H -1.138960 0.692087 -0.032528 -Cl 0.290654 -1.390731 0.163167 +energy= -595.368923 +C -0.326085 0.480305 -0.633748 +F 0.840036 4.560631 2.189630 +H 0.112629 1.784492 0.318298 +H 0.402000 0.522722 -1.433525 +H -1.612743 -0.023011 -1.229927 +Cl 0.810429 -2.142029 0.927250 6 - energy= -595.64928522746709 -C -0.062906 0.664680 0.000995 -F 0.546047 2.651061 1.506885 -H 0.368478 1.230934 0.854508 -H 0.395763 0.886136 -0.948219 -H -1.139400 0.686366 -0.037821 -Cl 0.286804 -1.318209 0.180453 +energy= -595.254414 +C -0.311687 0.432312 -0.652312 +F 1.022202 5.214123 2.605783 +H 0.190796 1.988605 0.489695 +H 0.401824 0.521621 -1.440995 +H -1.777051 -0.037482 -1.490713 +Cl 1.059362 -2.633828 1.296638 6 - energy= -595.65232165287580 -C -0.064005 0.667781 0.000919 -F 0.752101 2.525565 1.811269 -H 0.366877 1.234265 0.853221 -H 0.391002 0.886895 -0.949307 -H -1.138935 0.686997 -0.043769 -Cl 0.301456 -1.269217 0.211585 +energy= -595.162168 +C -0.306068 0.415405 -0.658294 +F 1.235589 5.871603 3.036043 +H 0.262867 2.213646 0.637086 +H 0.374282 0.546096 -1.494420 +H -1.953771 -0.098748 -1.776748 +Cl 1.266140 -3.121550 1.652180 6 - energy= -595.65273559736681 -C -0.065568 0.679837 0.001152 -F 0.956302 2.387429 2.120571 -H 0.364055 1.229720 0.850456 -H 0.386244 0.888908 -0.952130 -H -1.139685 0.690978 -0.048691 -Cl 0.332610 -1.223496 0.261057 +energy= -595.093720 +C -0.297355 0.398738 -0.661898 +F 1.426782 6.636200 3.424895 +H 0.329321 2.484396 0.779065 +H 0.346035 0.565710 -1.553290 +H -2.124326 -0.185854 -2.049060 +Cl 1.391567 -3.607465 1.838151 6 - energy= -595.64653344787507 -C -0.070309 0.672750 -0.008802 -F 1.170357 2.324796 2.451155 -H 0.361034 1.219690 0.837745 -H 0.388108 0.888905 -0.955178 -H -1.143740 0.692089 -0.050320 -Cl 0.362171 -1.189840 0.319491 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 NEB Method @@ -172393,6 +112477,7 @@ Cl 0.362171 -1.189840 0.319491 nbeads = 10 nhist = 10 natoms = 6 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+01 @@ -172400,18 +112485,55859 @@ Cl 0.362171 -1.189840 0.319491 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 10 -595.680334 -595.643482 -595.762642 -595.643482 0.01894 0.00528 0.00502 0.01713 377.8 +@neb 4 -595.368503 -595.512283 -595.651157 -595.047830 0.22135 0.04134 0.00215 0.00028 381.2 + it,converged= 4 F + neb: iteration # 5 + neb: using fixed point + neb: ||,= 5.5459388406036390E-002 0.30757437623716039 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48252887 1.03032158 -0.71913029 2.000 + 2 -0.00883171 4.38096259 1.56809383 1.720 + 3 0.23968168 2.10403055 0.54933457 1.300 + 4 0.51257471 0.98040432 -2.32881262 1.300 + 5 -2.23660033 0.77447496 -0.24293247 1.300 + 6 0.64533543 -1.47511254 0.72537944 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 89.597 angstrom**2 + molecular volume = 55.521 angstrom**3 + G(cav/disp) = 1.308 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 381.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 381.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5007191252 5.20D-02 1.21D-02 381.7 + 2 -595.5008276191 2.62D-03 1.05D-03 381.7 + 3 -595.5008285542 2.30D-04 1.56D-04 381.9 + 4 -595.5008285650 3.83D-05 2.63D-05 382.2 + 5 -595.5008285664 6.37D-06 4.39D-06 382.4 + 6 -595.5008285697 1.06D-06 7.22D-07 382.5 + 7 -595.5008285546 1.71D-07 1.18D-07 382.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5008285546 + (electrostatic) solvation energy = 595.5008285546 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.500828554635 + One-electron energy = -1047.215068139293 + Two-electron energy = 341.460912540172 + Nuclear repulsion energy = 103.305549657973 + COSMO energy = 6.947777386512 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0515 + 2 -25.8266 + 3 -11.1002 + 4 -10.4544 + 5 -7.9189 + 6 -7.9136 + 7 -7.9135 + 8 -1.2793 + 9 -1.1716 + 10 -0.8694 + 11 -0.6609 + 12 -0.6254 + 13 -0.5035 + 14 -0.4228 + 15 -0.4137 + 16 -0.3680 + 17 -0.3653 + 18 -0.2882 + 19 0.2947 + 20 0.3367 + 21 0.3859 + 22 0.5122 + 23 0.7670 + 24 0.8267 + 25 0.8356 + 26 0.8773 + 27 0.9393 + 28 1.0335 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.279318D+00 + MO Center= -1.5D-03, 2.2D+00, 7.8D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.786644 2 F s 10 -0.243811 2 F s + 11 0.222914 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.171584D+00 + MO Center= 9.8D-02, -1.5D-01, 1.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.451486 6 Cl s 6 0.427768 1 C s + 26 -0.359304 6 Cl s 34 0.283738 6 Cl s + 15 -0.162696 2 F s + + Vector 10 Occ=2.000000D+00 E=-8.693766D-01 + MO Center= 2.3D-04, 2.4D-02, 3.9D-03, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.570729 1 C s 34 -0.472894 6 Cl s + 30 -0.367001 6 Cl s 26 0.297721 6 Cl s + 1 -0.167673 1 C s 2 0.157612 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.608700D-01 + MO Center= -1.9D-01, 3.7D-01, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.280411 1 C px 5 -0.236577 1 C pz + 7 0.233497 1 C px 21 0.221329 4 H s + 9 -0.202105 1 C pz 23 -0.194117 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.254171D-01 + MO Center= -1.4D-01, 6.1D-01, -3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218717 1 C pz 19 0.210165 3 H s + 3 0.189677 1 C px 4 0.190451 1 C py + 9 0.183955 1 C pz 7 0.160396 1 C px + 8 0.157849 1 C py 15 -0.153936 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.034541D-01 + MO Center= 1.1D-01, -1.4D-01, 1.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.410075 6 Cl py 36 0.254053 6 Cl py + 34 -0.227980 6 Cl s 4 -0.216179 1 C py + 33 -0.213487 6 Cl pz 8 -0.192317 1 C py + 28 -0.190345 6 Cl py 31 -0.156145 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.228175D-01 + MO Center= 2.5D-01, -1.1D-01, 4.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.441629 6 Cl pz 37 0.407111 6 Cl pz + 32 0.250604 6 Cl py 36 0.248569 6 Cl py + 17 0.214476 2 F py 29 -0.204003 6 Cl pz + 13 0.180440 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.137375D-01 + MO Center= 2.4D-01, -5.6D-01, 3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.511377 6 Cl px 35 0.487329 6 Cl px + 27 -0.236125 6 Cl px 33 -0.236655 6 Cl pz + 37 -0.228350 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.679770D-01 + MO Center= -4.8D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.429207 2 F pz 16 -0.383823 2 F px + 14 0.339783 2 F pz 12 -0.304421 2 F px + 17 -0.276046 2 F py 13 -0.219540 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.652620D-01 + MO Center= -6.1D-04, 2.2D+00, 8.1D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.496856 2 F px 12 0.397373 2 F px + 18 0.337486 2 F pz 20 0.291039 3 H s + 14 0.263348 2 F pz 6 -0.180967 1 C s + 17 -0.166664 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.882159D-01 + MO Center= 4.0D-03, 1.4D+00, 4.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.445354 2 F py 6 0.362600 1 C s + 13 0.348797 2 F py 18 0.280922 2 F pz + 36 -0.248831 6 Cl py 9 0.240363 1 C pz + 32 -0.223984 6 Cl py 4 0.219830 1 C py + 14 0.219776 2 F pz 8 0.212020 1 C py + + Vector 19 Occ=0.000000D+00 E= 2.947177D-01 + MO Center= -4.2D-02, -7.2D-02, -8.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.065993 1 C s 34 -1.157108 6 Cl s + 8 -1.049227 1 C py 36 -1.006884 6 Cl py + 37 0.635701 6 Cl pz 24 -0.611902 5 H s + 22 -0.501303 4 H s 35 0.480539 6 Cl px + 9 0.385176 1 C pz 4 -0.270547 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.366680D-01 + MO Center= -3.3D-01, 4.5D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.631905 1 C s 22 -1.341492 4 H s + 24 -1.255403 5 H s 9 -0.698859 1 C pz + 7 -0.479027 1 C px 36 0.351481 6 Cl py + 8 0.333835 1 C py 30 0.266277 6 Cl s + 34 0.236351 6 Cl s 5 -0.161617 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.859147D-01 + MO Center= -5.4D-01, 3.9D-01, -7.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.054140 5 H s 22 1.935854 4 H s + 7 -1.535588 1 C px 9 1.200684 1 C pz + 6 0.228240 1 C s 3 -0.208846 1 C px + 20 -0.208005 3 H s 5 0.152989 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.122249D-01 + MO Center= 1.8D-01, 7.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.809605 3 H s 6 -1.700853 1 C s + 9 -1.212806 1 C pz 8 -0.884592 1 C py + 7 -0.816687 1 C px 34 0.598761 6 Cl s + 15 -0.554717 2 F s 30 -0.523257 6 Cl s + 24 -0.447003 5 H s 17 0.328026 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.670096D-01 + MO Center= 4.6D-01, -1.2D+00, 4.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.408803 6 Cl s 30 1.297297 6 Cl s + 32 -0.782251 6 Cl py 36 0.598050 6 Cl py + 20 0.428249 3 H s 8 -0.420589 1 C py + 6 -0.388892 1 C s 26 -0.290443 6 Cl s + 31 0.249486 6 Cl px 33 0.244049 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.267311D-01 + MO Center= 2.4D-01, -8.1D-01, 2.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.036763 6 Cl pz 33 0.969742 6 Cl pz + 35 -0.664710 6 Cl px 31 0.613485 6 Cl px + 34 0.515225 6 Cl s 30 -0.320236 6 Cl s + 32 0.319214 6 Cl py 29 -0.274485 6 Cl pz + 6 -0.204476 1 C s 19 0.189659 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.356309D-01 + MO Center= 3.7D-01, -8.0D-01, 3.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.048722 6 Cl px 31 1.014838 6 Cl px + 37 0.725657 6 Cl pz 33 -0.687549 6 Cl pz + 27 -0.287848 6 Cl px 24 -0.278824 5 H s + 22 0.261299 4 H s 29 0.194467 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.773048D-01 + MO Center= -3.4D-01, 1.3D-01, -4.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.445843 6 Cl s 30 -1.062983 6 Cl s + 36 0.757645 6 Cl py 8 0.660597 1 C py + 20 -0.593873 3 H s 7 0.560720 1 C px + 9 0.551765 1 C pz 35 -0.504790 6 Cl px + 37 -0.499662 6 Cl pz 23 0.434435 5 H s + + Vector 27 Occ=0.000000D+00 E= 9.392999D-01 + MO Center= 3.2D-01, 3.2D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.570113 3 H s 34 -1.524970 6 Cl s + 36 -1.304557 6 Cl py 30 0.990403 6 Cl s + 7 0.760912 1 C px 32 0.671491 6 Cl py + 15 -0.407545 2 F s 3 -0.372666 1 C px + 19 -0.367193 3 H s 24 0.318721 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.033507D+00 + MO Center= -4.2D-02, 6.2D-01, -3.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.283898 1 C pz 7 -1.031142 1 C px + 8 -0.945115 1 C py 34 -0.913163 6 Cl s + 36 -0.647506 6 Cl py 5 -0.614466 1 C pz + 22 0.598282 4 H s 20 0.566332 3 H s + 21 0.560695 4 H s 4 0.522529 1 C py + + + center of mass + -------------- + x = 0.21905183 y = 0.69431442 z = 0.64485710 + + moments of inertia (a.u.) + ------------------ + 474.700161832608 51.213220520908 -10.002108316137 + 51.213220520908 67.873625064586 -51.990726143953 + -10.002108316137 -51.990726143953 445.651180925213 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.00 1.99 0.38 1.78 1.25 1.59 + 2 F 9 9.80 1.98 0.42 2.49 1.56 3.35 + 3 H 1 0.54 0.47 0.07 + 4 H 1 0.76 0.51 0.25 + 5 H 1 0.74 0.52 0.22 + 6 Cl 17 17.15 2.00 1.96 5.91 1.10 3.09 0.86 2.24 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.339224 0.000000 6.511700 + 1 0 1 0 -2.605916 0.000000 24.392589 + 1 0 0 1 -1.616623 0.000000 20.107103 + + 2 2 0 0 -19.317217 0.000000 13.800051 + 2 1 1 0 0.657889 0.000000 -20.239566 + 2 1 0 1 -0.820733 0.000000 9.396606 + 2 0 2 0 -36.668452 0.000000 222.084092 + 2 0 1 1 -4.960699 0.000000 37.876447 + 2 0 0 2 -21.749057 0.000000 39.962288 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.482529 1.030322 -0.719130 -0.004282 0.030651 0.078619 + 2 F -0.008832 4.380963 1.568094 -0.005378 -0.080577 -0.053751 + 3 H 0.239682 2.104031 0.549335 -0.026893 -0.114108 -0.037089 + 4 H 0.512575 0.980404 -2.328813 0.002347 -0.020468 0.078215 + 5 H -2.236600 0.774475 -0.242932 0.114437 -0.019129 0.022182 + 6 Cl 0.645335 -1.475113 0.725379 -0.080230 0.203631 -0.088176 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.50082855463529 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60637978 1.01184269 -1.17672621 2.000 + 2 0.46933915 4.74838788 2.74759230 1.720 + 3 -0.16490981 2.62951312 -0.09247422 1.300 + 4 0.81765146 0.94441273 -2.53301351 1.300 + 5 -2.27458689 0.70741269 -0.14100066 1.300 + 6 0.76578424 -1.82663002 1.21559711 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.664 angstrom**2 + molecular volume = 65.237 angstrom**3 + G(cav/disp) = 1.388 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 382.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 382.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5849136685 1.52D-02 3.65D-03 382.9 + 2 -595.5849288863 2.46D-04 8.93D-05 383.0 + 3 -595.5849289009 2.86D-05 2.07D-05 383.3 + 4 -595.5849288977 5.89D-06 4.77D-06 383.5 + 5 -595.5849289001 1.34D-06 1.10D-06 383.6 + 6 -595.5849289044 3.21D-07 2.59D-07 383.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5849289044 + (electrostatic) solvation energy = 595.5849289044 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.584928904402 + One-electron energy = -1010.685551764490 + Two-electron energy = 323.267584904544 + Nuclear repulsion energy = 84.953913676655 + COSMO energy = 6.879124278888 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0588 + 2 -25.8092 + 3 -11.2308 + 4 -10.4503 + 5 -7.9138 + 6 -7.9112 + 7 -7.9111 + 8 -1.2358 + 9 -1.0679 + 10 -0.9330 + 11 -0.6871 + 12 -0.5579 + 13 -0.4455 + 14 -0.4260 + 15 -0.4162 + 16 -0.3462 + 17 -0.3457 + 18 -0.3287 + 19 0.1228 + 20 0.2553 + 21 0.3838 + 22 0.4268 + 23 0.7306 + 24 0.8105 + 25 0.8414 + 26 0.8802 + 27 0.9272 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.235762D+00 + MO Center= 2.5D-01, 2.5D+00, 1.4D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828088 2 F s 10 -0.253141 2 F s + 11 0.229425 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.067885D+00 + MO Center= 1.5D-01, -4.2D-01, 2.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.468502 6 Cl s 34 0.392404 6 Cl s + 26 -0.376360 6 Cl s 6 0.364866 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.329673D-01 + MO Center= -5.2D-02, 1.2D-01, -1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536260 1 C s 34 -0.371535 6 Cl s + 30 -0.336068 6 Cl s 26 0.279517 6 Cl s + 2 0.181293 1 C s 1 -0.174871 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.870805D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.308885 1 C px 7 0.277695 1 C px + 5 -0.256413 1 C pz 21 0.236306 4 H s + 9 -0.232790 1 C pz 23 -0.203542 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.578998D-01 + MO Center= -2.1D-01, 5.4D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.314392 1 C py 8 0.272299 1 C py + 19 0.235782 3 H s 20 0.180096 3 H s + 5 0.171688 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.455295D-01 + MO Center= 2.2D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465342 6 Cl py 36 0.415875 6 Cl py + 28 -0.219898 6 Cl py 33 -0.209929 6 Cl pz + 37 -0.178736 6 Cl pz 9 0.163321 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.260228D-01 + MO Center= 4.0D-01, -9.3D-01, 6.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.393138 6 Cl pz 31 0.388903 6 Cl px + 35 0.367882 6 Cl px 37 -0.369262 6 Cl pz + 32 -0.188536 6 Cl py 29 0.183355 6 Cl pz + 27 -0.181474 6 Cl px 36 -0.179402 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.162390D-01 + MO Center= 3.1D-01, -6.9D-01, 5.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.414509 6 Cl px 35 0.391933 6 Cl px + 33 0.305575 6 Cl pz 37 0.284398 6 Cl pz + 32 0.201993 6 Cl py 27 -0.193258 6 Cl px + 36 0.192592 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.462420D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.616471 2 F px 12 0.488416 2 F px + 18 -0.173222 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.457185D-01 + MO Center= 2.5D-01, 2.5D+00, 1.4D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.530607 2 F py 13 0.420067 2 F py + 18 -0.327764 2 F pz 14 -0.260296 2 F pz + 16 -0.158842 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.286939D-01 + MO Center= 2.0D-01, 2.3D+00, 1.3D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.484024 2 F pz 14 0.391824 2 F pz + 17 0.330377 2 F py 20 -0.323357 3 H s + 6 0.284814 1 C s 13 0.268697 2 F py + 8 0.210340 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.227705D-01 + MO Center= -1.6D-01, 1.9D-01, -3.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.564335 1 C pz 8 -0.512155 1 C py + 36 -0.449082 6 Cl py 7 0.408725 1 C px + 37 0.365712 6 Cl pz 34 -0.315728 6 Cl s + 6 0.305356 1 C s 4 -0.241159 1 C py + 5 0.234709 1 C pz 32 -0.218629 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.552740D-01 + MO Center= -4.3D-01, 3.9D-01, -6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.755127 1 C s 24 -1.200809 5 H s + 22 -1.115814 4 H s 8 -0.333759 1 C py + + Vector 21 Occ=0.000000D+00 E= 3.838486D-01 + MO Center= -3.5D-01, 3.7D-01, -8.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.062461 4 H s 24 -1.948651 5 H s + 7 -1.509335 1 C px 9 1.185370 1 C pz + 3 -0.249815 1 C px 5 0.182439 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.268196D-01 + MO Center= -1.1D-01, 1.2D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.043635 3 H s 6 -1.474407 1 C s + 8 -0.941532 1 C py 9 -0.663458 1 C pz + 7 -0.260609 1 C px 30 -0.232705 6 Cl s + 15 -0.230272 2 F s 18 0.226484 2 F pz + 4 -0.216404 1 C py 34 0.184845 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.305580D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.658157 6 Cl s 34 -1.594497 6 Cl s + 32 -0.396225 6 Cl py 26 -0.381675 6 Cl s + 36 0.312174 6 Cl py 20 0.286772 3 H s + 33 0.248299 6 Cl pz 6 -0.216886 1 C s + 31 0.210591 6 Cl px 37 -0.193521 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.105145D-01 + MO Center= 2.5D-01, -6.2D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.765884 6 Cl pz 37 -0.704104 6 Cl pz + 32 0.638945 6 Cl py 36 -0.566704 6 Cl py + 31 0.431210 6 Cl px 35 -0.386884 6 Cl px + 19 0.244825 3 H s 5 0.234083 1 C pz + 9 -0.233520 1 C pz 29 -0.222038 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.414053D-01 + MO Center= 4.1D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.012543 6 Cl px 35 -0.990826 6 Cl px + 37 0.700235 6 Cl pz 33 -0.684880 6 Cl pz + 24 -0.336688 5 H s 27 -0.288766 6 Cl px + 22 0.209213 4 H s 29 0.195397 6 Cl pz + 36 -0.180769 6 Cl py 32 0.158947 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.801879D-01 + MO Center= 1.2D-01, -3.3D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.181589 6 Cl py 34 1.003420 6 Cl s + 32 -0.893195 6 Cl py 9 -0.717587 1 C pz + 30 -0.706306 6 Cl s 35 -0.498049 6 Cl px + 8 0.489378 1 C py 37 -0.446524 6 Cl pz + 5 0.437869 1 C pz 31 0.361596 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.272329D-01 + MO Center= -2.0D-01, -3.8D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.073520 1 C py 37 -0.761784 6 Cl pz + 34 0.734428 6 Cl s 4 -0.557098 1 C py + 30 -0.524672 6 Cl s 33 0.524928 6 Cl pz + 35 -0.521059 6 Cl px 19 -0.457783 3 H s + 7 0.404162 1 C px 22 -0.382046 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048792D+00 + MO Center= -3.3D-01, 4.9D-01, -5.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.749152 1 C py 4 0.686438 1 C py + 7 0.573576 1 C px 3 -0.524471 1 C px + 6 -0.519902 1 C s 5 -0.458306 1 C pz + 32 -0.409960 6 Cl py 36 0.370265 6 Cl py + 30 -0.316830 6 Cl s 33 0.310097 6 Cl pz + + + center of mass + -------------- + x = 0.38822890 y = 0.62028009 z = 1.12767390 + + moments of inertia (a.u.) + ------------------ + 669.626204681040 31.831546314134 -33.661366731837 + 31.831546314134 155.096817140285 -104.917064185583 + -33.661366731837 -104.917064185583 563.771309750842 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.74 1.99 0.39 1.51 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.63 0.46 0.17 + 5 H 1 0.61 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.052614 0.000000 11.982260 + 1 0 1 0 -2.556855 0.000000 22.035175 + 1 0 0 1 -3.451446 0.000000 35.566636 + + 2 2 0 0 -19.448808 0.000000 20.027420 + 2 1 1 0 -1.522482 0.000000 -8.674107 + 2 1 0 1 -2.639291 0.000000 29.977124 + 2 0 2 0 -40.965992 0.000000 274.096142 + 2 0 1 1 -11.022353 0.000000 69.793032 + 2 0 0 2 -26.555017 0.000000 107.816566 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.606380 1.011843 -1.176726 -0.029693 -0.014458 -0.078927 + 2 F 0.469339 4.748388 2.747592 0.001572 0.001435 0.007631 + 3 H -0.164910 2.629513 -0.092474 -0.025159 -0.025384 -0.028003 + 4 H 0.817651 0.944413 -2.533014 0.015374 0.020891 0.049699 + 5 H -2.274587 0.707413 -0.141001 0.051870 0.018041 0.050893 + 6 Cl 0.765784 -1.826630 1.215597 -0.013964 -0.000525 -0.001293 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58492890440232 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58687762 0.98465239 -1.11432476 2.000 + 2 1.08600134 6.07339069 3.34705316 1.720 + 3 -0.26967344 2.75819383 0.09170552 1.300 + 4 0.77346980 0.96973464 -2.66988940 1.300 + 5 -2.64597549 0.68594081 -0.75545393 1.300 + 6 0.98822338 -2.64441474 1.49607549 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.293 angstrom**2 + molecular volume = 71.520 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 384.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 384.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5765173741 1.37D-02 4.99D-03 384.0 + 2 -595.5765325725 2.12D-04 1.24D-04 384.1 + 3 -595.5765325809 3.07D-05 1.66D-05 384.4 + 4 -595.5765325802 5.67D-06 4.16D-06 384.5 + 5 -595.5765325807 1.27D-06 1.06D-06 384.7 + 6 -595.5765325811 3.28D-07 2.83D-07 384.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5765325811 + (electrostatic) solvation energy = 595.5765325811 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.576532581088 + One-electron energy = -978.285164611482 + Two-electron energy = 307.230501087304 + Nuclear repulsion energy = 69.147212424672 + COSMO energy = 6.330918518417 + + Time for solution = 0.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0506 + 2 -25.7711 + 3 -11.3164 + 4 -10.4384 + 5 -7.9016 + 6 -7.9001 + 7 -7.9000 + 8 -1.2083 + 9 -1.0153 + 10 -0.9552 + 11 -0.6714 + 12 -0.5820 + 13 -0.4215 + 14 -0.4156 + 15 -0.4147 + 16 -0.3187 + 17 -0.3186 + 18 -0.3123 + 19 0.0376 + 20 0.2478 + 21 0.3034 + 22 0.3396 + 23 0.7148 + 24 0.7954 + 25 0.8147 + 26 0.8752 + 27 0.9378 + 28 1.0005 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208344D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840068 2 F s 10 -0.254255 2 F s + 11 0.226360 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.015338D+00 + MO Center= 3.1D-01, -9.0D-01, 4.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.501935 6 Cl s 34 0.456118 6 Cl s + 26 -0.405823 6 Cl s 6 0.302734 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.551966D-01 + MO Center= -1.3D-01, 1.6D-01, -2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.552003 1 C s 34 -0.293959 6 Cl s + 30 -0.280956 6 Cl s 26 0.235334 6 Cl s + 2 0.204003 1 C s 1 -0.185470 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.714304D-01 + MO Center= -3.2D-01, 4.9D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.345049 1 C px 7 0.283491 1 C px + 21 0.238777 4 H s 5 -0.232856 1 C pz + 23 -0.202809 5 H s 9 -0.189517 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.820120D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.294051 1 C py 19 0.251621 3 H s + 8 0.246244 1 C py 5 0.238126 1 C pz + 20 0.205451 3 H s 9 0.194085 1 C pz + 3 0.165010 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.215087D-01 + MO Center= 3.9D-01, -1.1D+00, 5.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.441476 6 Cl py 36 0.428668 6 Cl py + 33 -0.221458 6 Cl pz 37 -0.215020 6 Cl pz + 28 -0.210012 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.156426D-01 + MO Center= 5.2D-01, -1.4D+00, 7.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.475552 6 Cl px 35 0.454416 6 Cl px + 33 -0.332428 6 Cl pz 37 -0.317369 6 Cl pz + 27 -0.222827 6 Cl px 29 0.155754 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.147397D-01 + MO Center= 5.1D-01, -1.4D+00, 7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.392410 6 Cl pz 37 0.375306 6 Cl pz + 32 0.304161 6 Cl py 31 0.297331 6 Cl px + 36 0.288982 6 Cl py 35 0.284412 6 Cl px + 29 -0.184081 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.186672D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618591 2 F px 12 0.483305 2 F px + 18 -0.150326 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.185977D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461923 2 F py 18 -0.455693 2 F pz + 13 0.360932 2 F py 14 -0.356025 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.123294D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.430958 2 F py 18 0.430032 2 F pz + 13 0.334723 2 F py 14 0.333846 2 F pz + 20 -0.233555 3 H s 16 0.193117 2 F px + 6 0.171534 1 C s 12 0.150043 2 F px + + Vector 19 Occ=0.000000D+00 E= 3.756041D-02 + MO Center= -1.2D-01, 1.1D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.493866 1 C py 9 -0.416833 1 C pz + 6 -0.327375 1 C s 36 0.302435 6 Cl py + 4 0.284020 1 C py 7 -0.269607 1 C px + 5 -0.238150 1 C pz 32 0.209827 6 Cl py + 37 -0.210836 6 Cl pz 3 -0.153724 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.477597D-01 + MO Center= -5.8D-01, 4.5D-01, -8.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.699682 1 C s 24 -1.220920 5 H s + 22 -1.097088 4 H s 9 -0.386067 1 C pz + 7 -0.292805 1 C px 20 -0.169067 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.033964D-01 + MO Center= -1.6D-01, 1.3D+00, -2.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.732314 3 H s 6 -0.954414 1 C s + 8 -0.858432 1 C py 9 -0.529264 1 C pz + 7 -0.334736 1 C px 4 -0.238302 1 C py + 24 -0.230898 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.396288D-01 + MO Center= -4.0D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723419 4 H s 24 -1.514660 5 H s + 7 -1.313995 1 C px 9 0.870036 1 C pz + 3 -0.276216 1 C px 20 -0.236112 3 H s + 5 0.179651 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.147540D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.756121 6 Cl s 34 -1.642131 6 Cl s + 26 -0.412498 6 Cl s 32 -0.248122 6 Cl py + 36 0.215329 6 Cl py 4 -0.171330 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.953845D-01 + MO Center= 2.2D-01, -7.7D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.771680 6 Cl pz 37 -0.698793 6 Cl pz + 32 0.521317 6 Cl py 36 -0.461394 6 Cl py + 9 -0.405104 1 C pz 31 0.362452 6 Cl px + 5 0.340943 1 C pz 35 -0.328765 6 Cl px + 8 -0.295634 1 C py 19 0.265968 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.146783D-01 + MO Center= 4.5D-01, -1.2D+00, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.012553 6 Cl px 35 -0.930339 6 Cl px + 33 -0.555160 6 Cl pz 37 0.516057 6 Cl pz + 7 -0.472274 1 C px 27 -0.293683 6 Cl px + 9 0.284092 1 C pz 21 0.204983 4 H s + 24 -0.196110 5 H s 3 0.186321 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.751768D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.073050 6 Cl py 32 1.017053 6 Cl py + 9 0.477257 1 C pz 34 -0.390115 6 Cl s + 21 0.380940 4 H s 23 0.351281 5 H s + 30 0.330260 6 Cl s 28 -0.288091 6 Cl py + 35 0.268978 6 Cl px 5 -0.253173 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.377891D-01 + MO Center= 2.1D-02, -4.0D-01, -8.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.741169 6 Cl pz 33 -0.693806 6 Cl pz + 8 -0.666008 1 C py 9 -0.541318 1 C pz + 5 0.500573 1 C pz 35 0.490256 6 Cl px + 31 -0.455853 6 Cl px 7 -0.432300 1 C px + 19 0.389684 3 H s 3 0.367994 1 C px + + Vector 28 Occ=0.000000D+00 E= 1.000479D+00 + MO Center= -2.5D-01, 5.3D-01, -5.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.990560 1 C py 4 -0.816696 1 C py + 9 -0.605323 1 C pz 5 0.519157 1 C pz + 7 0.413784 1 C px 6 0.321058 1 C s + 21 -0.322577 4 H s 19 -0.319973 3 H s + 32 0.320245 6 Cl py 34 0.275772 6 Cl s + + + center of mass + -------------- + x = 0.66658018 y = 0.56785604 z = 1.43748415 + + moments of inertia (a.u.) + ------------------ + 1114.999906235827 0.946999606643 -62.406551400284 + 0.946999606643 208.979485277296 -175.494064306133 + -62.406551400284 -175.494064306133 981.555375949259 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.38 1.16 1.47 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.43 0.28 + 4 H 1 0.64 0.45 0.20 + 5 H 1 0.64 0.43 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.133144 0.000000 20.910365 + 1 0 1 0 -3.261872 0.000000 20.027249 + 1 0 0 1 -4.906498 0.000000 45.537175 + + 2 2 0 0 -20.158085 0.000000 36.955260 + 2 1 1 0 -5.276982 0.000000 9.659805 + 2 1 0 1 -4.587180 0.000000 61.680840 + 2 0 2 0 -58.287839 0.000000 465.690244 + 2 0 1 1 -17.996125 0.000000 106.257830 + 2 0 0 2 -30.644820 0.000000 154.032744 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.586878 0.984652 -1.114325 0.004827 -0.056041 -0.059295 + 2 F 1.086001 6.073391 3.347053 0.004833 0.010228 0.011158 + 3 H -0.269673 2.758194 0.091706 -0.016971 0.034291 0.002365 + 4 H 0.773470 0.969735 -2.669889 0.022887 0.023631 -0.005148 + 5 H -2.645975 0.685941 -0.755454 -0.028564 0.023394 0.027789 + 6 Cl 0.988223 -2.644415 1.496075 0.012988 -0.035503 0.023130 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.57653258108849 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.54505727 0.93677823 -1.04802254 2.000 + 2 1.03995166 7.49503030 3.50213215 1.720 + 3 -0.03295181 2.95932490 0.39948953 1.300 + 4 0.75065461 0.98120309 -2.68805087 1.300 + 5 -2.68659663 0.38063153 -1.91508198 1.300 + 6 1.00475913 -3.07774452 1.48656663 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 128.038 angstrom**2 + molecular volume = 77.218 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 385.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 385.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5136946941 1.11D-02 3.55D-03 385.0 + 2 -595.5137064773 6.23D-04 4.50D-04 385.2 + 3 -595.5137066525 1.72D-04 1.32D-04 385.4 + 4 -595.5137066661 4.99D-05 3.88D-05 385.7 + 5 -595.5137066644 1.45D-05 1.13D-05 385.8 + 6 -595.5137066646 4.23D-06 3.30D-06 386.0 + 7 -595.5137066622 1.23D-06 9.69D-07 386.2 + 8 -595.5137066603 3.59D-07 2.73D-07 386.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5137066603 + (electrostatic) solvation energy = 595.5137066603 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.513706660266 + One-electron energy = -963.006217296728 + Two-electron energy = 299.756156118044 + Nuclear repulsion energy = 61.783133514774 + COSMO energy = 5.953221003644 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0471 + 2 -25.7528 + 3 -11.3532 + 4 -10.4346 + 5 -7.8977 + 6 -7.8964 + 7 -7.8963 + 8 -1.1977 + 9 -1.0024 + 10 -0.9343 + 11 -0.5961 + 12 -0.5810 + 13 -0.4140 + 14 -0.4124 + 15 -0.4120 + 16 -0.3070 + 17 -0.3069 + 18 -0.3051 + 19 0.0101 + 20 0.1914 + 21 0.2633 + 22 0.2963 + 23 0.7115 + 24 0.7999 + 25 0.8170 + 26 0.8868 + 27 0.9369 + 28 1.0088 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197734D+00 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842662 2 F s 10 -0.254355 2 F s + 11 0.224834 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.002402D+00 + MO Center= 4.5D-01, -1.4D+00, 6.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.547460 6 Cl s 34 0.510535 6 Cl s + 26 -0.445340 6 Cl s 6 0.189924 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.342510D-01 + MO Center= -1.7D-01, 3.5D-01, -6.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.610417 1 C s 2 0.216710 1 C s + 1 -0.200208 1 C s 34 -0.186945 6 Cl s + 30 -0.175203 6 Cl s 21 0.162264 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.961436D-01 + MO Center= -5.0D-01, 4.1D-01, -7.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.385592 1 C px 7 0.321124 1 C px + 23 -0.217477 5 H s 21 0.209070 4 H s + 24 -0.192673 5 H s 22 0.161752 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.809604D-01 + MO Center= -2.0D-01, 8.3D-01, -3.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.318941 1 C pz 9 0.284507 1 C pz + 19 0.228446 3 H s 4 0.220925 1 C py + 20 0.220926 3 H s 8 0.212052 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.139876D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423275 6 Cl pz 37 0.414262 6 Cl pz + 32 -0.297481 6 Cl py 36 -0.297447 6 Cl py + 29 -0.200428 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.123948D-01 + MO Center= 5.2D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.562198 6 Cl px 35 0.540753 6 Cl px + 27 -0.263899 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.119518D-01 + MO Center= 5.1D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.423411 6 Cl py 36 0.410632 6 Cl py + 33 0.370387 6 Cl pz 37 0.352856 6 Cl pz + 28 -0.199690 6 Cl py 29 -0.173026 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.069628D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.600895 2 F px 12 0.465589 2 F px + 17 -0.215420 2 F py 13 -0.166972 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.069426D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.534767 2 F pz 14 0.414339 2 F pz + 17 -0.298198 2 F py 13 -0.231121 2 F py + 16 -0.222080 2 F px 12 -0.172097 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.051067D-01 + MO Center= 5.5D-01, 3.9D+00, 1.8D+00, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535924 2 F py 13 0.413672 2 F py + 18 0.347481 2 F pz 14 0.268111 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.008484D-02 + MO Center= -1.3D-01, 6.4D-02, -2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.485498 1 C py 6 -0.434620 1 C s + 9 -0.346433 1 C pz 4 0.301353 1 C py + 36 0.271588 6 Cl py 5 -0.219077 1 C pz + 32 0.207350 6 Cl py 37 -0.168014 6 Cl pz + 7 -0.166727 1 C px 20 0.152256 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.913795D-01 + MO Center= -4.4D-01, 1.0D+00, -2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.191406 1 C s 20 -1.054111 3 H s + 24 -0.752877 5 H s 8 0.495187 1 C py + 7 -0.281290 1 C px 22 -0.222129 4 H s + 4 0.191112 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.633382D-01 + MO Center= -8.8D-01, 6.0D-01, -6.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.330444 5 H s 20 -0.861858 3 H s + 7 0.746275 1 C px 9 0.608005 1 C pz + 8 0.557881 1 C py 6 -0.396828 1 C s + 3 0.234467 1 C px 5 0.187864 1 C pz + 4 0.180629 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.963233D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.898904 4 H s 6 -1.075988 1 C s + 9 0.826541 1 C pz 7 -0.772876 1 C px + 5 0.204902 1 C pz 3 -0.199900 1 C px + 24 -0.182796 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.115345D-01 + MO Center= 5.8D-01, -1.7D+00, 8.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.766241 6 Cl s 34 -1.641684 6 Cl s + 26 -0.417030 6 Cl s 32 -0.206374 6 Cl py + 36 0.190287 6 Cl py 4 -0.181291 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.999307D-01 + MO Center= 2.8D-01, -1.0D+00, 4.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.805678 6 Cl px 35 -0.731159 6 Cl px + 33 -0.656459 6 Cl pz 37 0.598139 6 Cl pz + 7 -0.440791 1 C px 9 0.398713 1 C pz + 3 0.324553 1 C px 21 0.313515 4 H s + 5 -0.271662 1 C pz 27 -0.234652 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.169929D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.723218 6 Cl pz 37 -0.674080 6 Cl pz + 32 0.667404 6 Cl py 31 0.639115 6 Cl px + 36 -0.618607 6 Cl py 35 -0.595693 6 Cl px + 9 -0.214904 1 C pz 29 -0.209377 6 Cl pz + 28 -0.193311 6 Cl py 27 -0.185016 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.868391D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.966967 6 Cl py 36 -0.948066 6 Cl py + 33 -0.526052 6 Cl pz 37 0.512147 6 Cl pz + 31 -0.395339 6 Cl px 35 0.388609 6 Cl px + 28 -0.276976 6 Cl py 34 -0.267212 6 Cl s + 30 0.264679 6 Cl s 4 -0.205668 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.369159D-01 + MO Center= -1.5D-01, -1.1D-01, -3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.867568 1 C px 9 -0.864688 1 C pz + 5 0.546017 1 C pz 35 -0.541177 6 Cl px + 3 -0.523623 1 C px 31 0.499134 6 Cl px + 21 -0.464218 4 H s 37 0.463677 6 Cl pz + 33 -0.446504 6 Cl pz 6 0.249785 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.008802D+00 + MO Center= -3.5D-01, 7.1D-01, -6.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.730183 1 C pz 7 0.641331 1 C px + 4 0.630766 1 C py 8 -0.623256 1 C py + 3 -0.537118 1 C px 5 -0.505311 1 C pz + 34 -0.506507 6 Cl s 23 0.404981 5 H s + 30 0.381417 6 Cl s 36 -0.316392 6 Cl py + + + center of mass + -------------- + x = 0.67208601 y = 0.73002144 z = 1.47419274 + + moments of inertia (a.u.) + ------------------ + 1566.869584613547 0.418110270784 -63.062327500438 + 0.418110270784 220.771245272012 -250.459335484392 + -63.062327500438 -250.459335484392 1418.287292073899 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.39 1.27 1.21 1.48 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.50 + 3 H 1 0.67 0.33 0.34 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.66 0.37 0.29 + 6 Cl 17 17.69 2.00 1.96 5.91 1.08 2.91 0.95 2.87 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.136370 0.000000 21.201233 + 1 0 1 0 -4.381590 0.000000 25.075445 + 1 0 0 1 -5.406460 0.000000 46.299044 + + 2 2 0 0 -20.549922 0.000000 36.460585 + 2 1 1 0 -5.759899 0.000000 14.132400 + 2 1 0 1 -3.526825 0.000000 64.711822 + 2 0 2 0 -79.573574 0.000000 681.742570 + 2 0 1 1 -23.581003 0.000000 150.382817 + 2 0 0 2 -31.502332 0.000000 165.595188 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.545057 0.936778 -1.048023 0.027625 -0.059956 0.012129 + 2 F 1.039952 7.495030 3.502132 0.001175 0.005677 0.004044 + 3 H -0.032952 2.959325 0.399490 0.024371 0.083064 0.036239 + 4 H 0.750655 0.981203 -2.688051 0.000863 0.017261 -0.024970 + 5 H -2.686597 0.380632 -1.915082 -0.068169 -0.009808 -0.050525 + 6 Cl 1.004759 -3.077745 1.486567 0.014134 -0.036237 0.023084 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51370666026605 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.62254336 0.91310959 -1.19460222 2.000 + 2 1.59009758 8.62788137 4.14387099 1.720 + 3 0.21085959 3.36679691 0.59991811 1.300 + 4 0.76094625 0.98814369 -2.70924756 1.300 + 5 -3.04184986 -0.04122994 -2.32258624 1.300 + 6 1.53536400 -4.05558543 1.75326162 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.355 angstrom**2 + molecular volume = 85.658 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 386.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 386.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3703862317 1.12D-02 4.05D-03 386.5 + 2 -595.3703976350 3.39D-04 1.82D-04 386.7 + 3 -595.3703976653 4.86D-05 2.34D-05 386.9 + 4 -595.3703976657 9.90D-06 5.84D-06 387.2 + 5 -595.3703976559 2.52D-06 1.74D-06 387.3 + 6 -595.3703976747 7.31D-07 5.02D-07 387.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3703976747 + (electrostatic) solvation energy = 595.3703976747 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.370397674729 + One-electron energy = -943.462981907128 + Two-electron energy = 290.453040278849 + Nuclear repulsion energy = 51.696897059847 + COSMO energy = 5.942646893704 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9935 + 2 -25.7457 + 3 -11.3962 + 4 -10.3822 + 5 -7.8452 + 6 -7.8449 + 7 -7.8447 + 8 -1.1934 + 9 -0.9568 + 10 -0.9306 + 11 -0.5821 + 12 -0.5296 + 13 -0.3774 + 14 -0.3759 + 15 -0.3736 + 16 -0.3023 + 17 -0.3023 + 18 -0.3020 + 19 -0.0287 + 20 0.0686 + 21 0.1724 + 22 0.2938 + 23 0.7114 + 24 0.8257 + 25 0.8335 + 26 0.8559 + 27 0.9020 + 28 0.9921 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193388D+00 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843319 2 F s 10 -0.254356 2 F s + 11 0.224321 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.567557D-01 + MO Center= 7.6D-01, -2.0D+00, 8.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.545215 6 Cl s 34 0.543820 6 Cl s + 26 -0.453797 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.306161D-01 + MO Center= -1.0D-01, 3.7D-01, -8.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.613960 1 C s 2 0.229965 1 C s + 1 -0.203766 1 C s 21 0.198097 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.820688D-01 + MO Center= -5.7D-01, 4.0D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.353824 1 C px 7 0.303905 1 C px + 6 -0.251196 1 C s 21 0.220778 4 H s + 5 -0.201124 1 C pz 24 -0.190808 5 H s + 22 0.166585 4 H s 23 -0.161333 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.296216D-01 + MO Center= -3.1D-01, 8.1D-01, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.296929 1 C pz 5 0.277397 1 C pz + 20 0.246751 3 H s 8 0.243620 1 C py + 4 0.210479 1 C py 19 0.185203 3 H s + 7 0.152029 1 C px + + Vector 13 Occ=2.000000D+00 E=-3.774084D-01 + MO Center= 8.1D-01, -2.1D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.507503 6 Cl px 31 0.492120 6 Cl px + 27 -0.234316 6 Cl px 36 0.202473 6 Cl py + 32 0.194329 6 Cl py 37 -0.184483 6 Cl pz + 33 -0.177697 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.759487D-01 + MO Center= 8.0D-01, -2.1D+00, 9.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.541011 6 Cl pz 33 0.523047 6 Cl pz + 29 -0.249276 6 Cl pz 35 0.189237 6 Cl px + 31 0.181232 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.736174D-01 + MO Center= 7.8D-01, -2.1D+00, 8.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.531715 6 Cl py 32 0.511081 6 Cl py + 28 -0.243989 6 Cl py 35 -0.194239 6 Cl px + 31 -0.185982 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.023243D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.509561 2 F px 12 0.393626 2 F px + 17 -0.307044 2 F py 18 0.267168 2 F pz + 13 -0.237190 2 F py 14 0.206380 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.023224D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.480388 2 F pz 16 -0.383327 2 F px + 14 0.371090 2 F pz 12 -0.296115 2 F px + 17 -0.218160 2 F py 13 -0.168528 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.019798D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532215 2 F py 13 0.410873 2 F py + 18 0.350820 2 F pz 14 0.270827 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.873985D-02 + MO Center= -2.8D-01, 4.3D-01, -4.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.413026 1 C s 8 -0.403686 1 C py + 9 0.340773 1 C pz 20 -0.319964 3 H s + 4 -0.263329 1 C py 24 -0.241408 5 H s + 5 0.231901 1 C pz + + Vector 20 Occ=0.000000D+00 E= 6.858774D-02 + MO Center= -3.8D-01, 1.0D+00, -3.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.717694 3 H s 6 -0.591399 1 C s + 8 -0.464433 1 C py 24 0.462942 5 H s + 4 -0.256743 1 C py 7 0.255987 1 C px + 19 0.186984 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.724229D-01 + MO Center= -9.4D-01, 4.4D-01, -7.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.009724 5 H s 20 -0.576988 3 H s + 7 0.554950 1 C px 9 0.453083 1 C pz + 8 0.422466 1 C py 6 -0.320653 1 C s + 3 0.252824 1 C px 4 0.199509 1 C py + 5 0.197576 1 C pz 23 0.158993 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.937988D-01 + MO Center= 4.0D-01, 5.2D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.962854 4 H s 6 -1.249979 1 C s + 9 0.779458 1 C pz 7 -0.764240 1 C px + 3 -0.204347 1 C px 5 0.190008 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.113984D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.724100 6 Cl s 34 -1.582135 6 Cl s + 26 -0.413664 6 Cl s 4 -0.286334 1 C py + 5 0.184960 1 C pz 8 0.155675 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.256936D-01 + MO Center= 6.0D-01, -1.7D+00, 6.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.781180 6 Cl py 36 -0.689681 6 Cl py + 33 -0.628202 6 Cl pz 37 0.559001 6 Cl pz + 30 -0.480669 6 Cl s 34 0.464352 6 Cl s + 4 -0.406090 1 C py 7 -0.311961 1 C px + 8 0.276584 1 C py 3 0.266777 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.334753D-01 + MO Center= 3.4D-01, -1.1D+00, 3.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.770160 6 Cl px 35 -0.701087 6 Cl px + 9 0.650917 1 C pz 7 -0.520287 1 C px + 33 -0.490678 6 Cl pz 5 -0.462120 1 C pz + 37 0.453703 6 Cl pz 21 0.350534 4 H s + 3 0.297308 1 C px 32 -0.253240 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.559048D-01 + MO Center= 7.7D-01, -2.0D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.731223 6 Cl px 32 0.705471 6 Cl py + 35 -0.681011 6 Cl px 33 0.673850 6 Cl pz + 36 -0.655898 6 Cl py 37 -0.627437 6 Cl pz + 27 -0.212005 6 Cl px 28 -0.204605 6 Cl py + 29 -0.195367 6 Cl pz 9 -0.178903 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.019559D-01 + MO Center= 9.4D-02, -6.2D-01, 8.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.816814 1 C pz 7 -0.723528 1 C px + 33 0.569162 6 Cl pz 31 -0.564202 6 Cl px + 35 0.544574 6 Cl px 37 -0.545485 6 Cl pz + 5 -0.505407 1 C pz 21 0.444647 4 H s + 3 0.420659 1 C px 6 -0.267891 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.921094D-01 + MO Center= -3.9D-01, 6.3D-01, -4.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.912054 3 H s 24 0.897012 5 H s + 7 0.867734 1 C px 8 0.844206 1 C py + 9 0.652304 1 C pz 4 -0.583508 1 C py + 3 -0.563986 1 C px 19 0.468898 3 H s + 5 -0.460873 1 C pz 23 -0.384725 5 H s + + + center of mass + -------------- + x = 1.07757182 y = 0.54212452 z = 1.75725997 + + moments of inertia (a.u.) + ------------------ + 2242.552508564676 2.626282306484 -102.771223853319 + 2.626282306484 315.971099042997 -351.220567009273 + -102.771223853319 -351.220567009273 2056.510064067868 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.24 1.99 0.41 1.14 1.28 1.42 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.64 0.47 0.17 + 5 H 1 0.60 0.26 0.35 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.603540 0.000000 34.606762 + 1 0 1 0 -3.507361 0.000000 18.498348 + 1 0 0 1 -7.051950 0.000000 55.500757 + + 2 2 0 0 -22.629701 0.000000 75.032230 + 2 1 1 0 -7.361619 0.000000 15.793521 + 2 1 0 1 -6.780645 0.000000 114.656660 + 2 0 2 0 -105.430900 0.000000 966.891240 + 2 0 1 1 -29.265829 0.000000 193.790528 + 2 0 0 2 -37.001605 0.000000 228.458526 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.622543 0.913110 -1.194602 0.067508 -0.042502 -0.048490 + 2 F 1.590098 8.627881 4.143871 0.000253 0.000926 0.000617 + 3 H 0.210860 3.366797 0.599918 0.031604 0.084049 0.040933 + 4 H 0.760946 0.988144 -2.709248 -0.015431 -0.022134 0.006058 + 5 H -3.041850 -0.041230 -2.322586 -0.081791 -0.024932 -0.055113 + 6 Cl 1.535364 -4.055585 1.753262 -0.002144 0.004594 0.055995 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37039767472891 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59610212 0.82345288 -1.23391796 2.000 + 2 1.93293784 9.85713724 4.92674683 1.720 + 3 0.35881024 3.75240825 0.92284154 1.300 + 4 0.76102943 0.98439253 -2.72413918 1.300 + 5 -3.35164051 -0.06968950 -2.81320026 1.300 + 6 2.00302948 -4.97987358 2.45221879 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 22, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 148 + molecular surface = 153.124 angstrom**2 + molecular volume = 91.826 angstrom**3 + G(cav/disp) = 1.626 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 387.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 387.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2566564389 8.15D-03 3.13D-03 387.7 + 2 -595.2566651923 2.03D-04 1.37D-04 387.9 + 3 -595.2566652098 7.73D-05 5.99D-05 388.2 + 4 -595.2566652114 3.59D-05 2.79D-05 388.4 + 5 -595.2566652168 1.68D-05 1.31D-05 388.6 + 6 -595.2566652027 7.92D-06 6.19D-06 388.8 + 7 -595.2566652048 3.73D-06 2.92D-06 389.0 + 8 -595.2566652052 1.75D-06 1.39D-06 389.1 + 9 -595.2566652085 8.27D-07 6.62D-07 389.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2566652085 + (electrostatic) solvation energy = 595.2566652085 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.256665208509 + One-electron energy = -929.262756762060 + Two-electron energy = 283.589233944716 + Nuclear repulsion energy = 44.384155099459 + COSMO energy = 6.032702509376 + + Time for solution = 1.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9798 + 2 -25.7447 + 3 -11.3848 + 4 -10.3692 + 5 -7.8321 + 6 -7.8321 + 7 -7.8321 + 8 -1.1928 + 9 -0.9472 + 10 -0.9135 + 11 -0.5430 + 12 -0.4588 + 13 -0.3693 + 14 -0.3692 + 15 -0.3684 + 16 -0.3017 + 17 -0.3017 + 18 -0.3017 + 19 -0.0572 + 20 0.0373 + 21 0.1054 + 22 0.3037 + 23 0.7240 + 24 0.8321 + 25 0.8585 + 26 0.8653 + 27 0.8870 + 28 0.9788 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192789D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843397 2 F s 10 -0.254353 2 F s + 11 0.224246 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.471932D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564032 6 Cl s 30 0.554870 6 Cl s + 26 -0.465081 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.134786D-01 + MO Center= -7.7D-02, 4.7D-01, -9.6D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.609410 1 C s 2 0.238136 1 C s + 21 0.224605 4 H s 1 -0.206028 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.430293D-01 + MO Center= -5.6D-01, 4.3D-01, -7.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.374758 1 C s 3 -0.320428 1 C px + 7 -0.276729 1 C px 5 0.243640 1 C pz + 21 -0.218669 4 H s 9 0.187523 1 C pz + 24 0.187721 5 H s 22 -0.181199 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.587966D-01 + MO Center= -4.3D-01, 7.3D-01, -5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.300779 1 C pz 20 0.266920 3 H s + 5 0.252912 1 C pz 8 0.227297 1 C py + 24 -0.226198 5 H s 7 0.199076 1 C px + 4 0.177367 1 C py 19 0.155439 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.693342D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.430373 6 Cl pz 33 0.408737 6 Cl pz + 35 -0.390439 6 Cl px 31 -0.371460 6 Cl px + 29 -0.195509 6 Cl pz 27 0.177609 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.691951D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.352474 6 Cl py 32 0.335336 6 Cl py + 35 0.329799 6 Cl px 37 0.324546 6 Cl pz + 31 0.313717 6 Cl px 33 0.308719 6 Cl pz + 28 -0.160338 6 Cl py 27 -0.150006 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.683847D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.461037 6 Cl py 32 0.436809 6 Cl py + 35 -0.277569 6 Cl px 31 -0.263486 6 Cl px + 37 -0.218914 6 Cl pz 28 -0.209056 6 Cl py + 33 -0.206780 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.016759D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.415548 2 F pz 16 0.383081 2 F px + 17 -0.325620 2 F py 14 0.320862 2 F pz + 12 0.295794 2 F px 13 -0.251429 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.016755D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.516620 2 F px 12 0.398906 2 F px + 18 -0.377900 2 F pz 14 -0.291795 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.016544D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.551058 2 F py 13 0.425475 2 F py + 18 0.331614 2 F pz 14 0.256038 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.722537D-02 + MO Center= -3.6D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.526273 3 H s 6 -0.440642 1 C s + 24 0.363697 5 H s 9 -0.245234 1 C pz + 8 0.232567 1 C py 19 0.205146 3 H s + 5 -0.195583 1 C pz 4 0.150552 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.729978D-02 + MO Center= -2.6D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.601226 1 C py 20 -0.463481 3 H s + 4 0.359320 1 C py 7 -0.242958 1 C px + 6 0.204051 1 C s 24 -0.203093 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.054145D-01 + MO Center= -9.9D-01, 3.8D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.811377 5 H s 7 0.474497 1 C px + 9 0.393264 1 C pz 20 -0.387147 3 H s + 3 0.271345 1 C px 8 0.249022 1 C py + 6 -0.237689 1 C s 5 0.214527 1 C pz + 23 0.190882 5 H s 4 0.151653 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.036612D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.017412 4 H s 6 -1.318852 1 C s + 9 0.798712 1 C pz 7 -0.742023 1 C px + 3 -0.200310 1 C px 5 0.195441 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.239860D-01 + MO Center= 9.8D-01, -2.4D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.813012 6 Cl s 34 -1.670234 6 Cl s + 26 -0.433376 6 Cl s 4 -0.175320 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.321264D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.823204 6 Cl py 36 -0.746756 6 Cl py + 33 -0.510937 6 Cl pz 37 0.463402 6 Cl pz + 4 -0.435706 1 C py 31 -0.375147 6 Cl px + 35 0.340351 6 Cl px 8 0.331497 1 C py + 30 -0.317370 6 Cl s 5 0.311654 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.585372D-01 + MO Center= 6.8D-01, -1.8D+00, 8.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.786452 6 Cl px 33 -0.724491 6 Cl pz + 35 -0.727953 6 Cl px 37 0.670827 6 Cl pz + 7 -0.507549 1 C px 9 0.491100 1 C pz + 21 0.314425 4 H s 3 0.312387 1 C px + 5 -0.280057 1 C pz 27 -0.228483 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.652980D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.755339 6 Cl py 33 0.709676 6 Cl pz + 36 -0.701934 6 Cl py 31 0.687462 6 Cl px + 37 -0.659473 6 Cl pz 35 -0.638832 6 Cl px + 28 -0.219177 6 Cl py 29 -0.205930 6 Cl pz + 27 -0.199484 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.870262D-01 + MO Center= 9.5D-03, -4.1D-01, -6.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.850563 1 C px 9 -0.844492 1 C pz + 21 -0.525700 4 H s 31 0.517709 6 Cl px + 3 -0.508191 1 C px 35 -0.487083 6 Cl px + 5 0.480811 1 C pz 33 -0.377525 6 Cl pz + 6 0.365440 1 C s 37 0.354657 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.787683D-01 + MO Center= 6.0D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.785091 1 C py 8 -0.736666 1 C py + 32 0.524148 6 Cl py 36 -0.519987 6 Cl py + 3 -0.353324 1 C px 33 -0.349125 6 Cl pz + 37 0.346201 6 Cl pz 7 0.341284 1 C px + 5 -0.326483 1 C pz 9 0.314545 1 C pz + + + center of mass + -------------- + x = 1.41126033 y = 0.40171269 z = 2.31761525 + + moments of inertia (a.u.) + ------------------ + 3060.755009718118 29.482799435928 -143.607355143365 + 29.482799435928 425.612537434766 -420.161225134815 + -143.607355143365 -420.161225134815 2815.493160869926 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.52 0.15 0.37 + 4 H 1 0.67 0.48 0.18 + 5 H 1 0.63 0.20 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.498046 0.000000 45.639528 + 1 0 1 0 -3.142552 0.000000 13.664213 + 1 0 0 1 -8.677531 0.000000 74.010435 + + 2 2 0 0 -25.108834 0.000000 115.905830 + 2 1 1 0 -8.187067 0.000000 1.290888 + 2 1 0 1 -11.073452 0.000000 181.309647 + 2 0 2 0 -135.501881 0.000000 1315.176687 + 2 0 1 1 -35.591545 0.000000 224.353871 + 2 0 0 2 -46.265632 0.000000 346.004906 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.596102 0.823453 -1.233918 0.070499 -0.065749 0.012507 + 2 F 1.932938 9.857137 4.926747 0.000041 0.000120 0.000109 + 3 H 0.358810 3.752408 0.922842 0.022084 0.068572 0.034488 + 4 H 0.761029 0.984393 -2.724139 -0.018079 0.014639 0.006863 + 5 H -3.351641 -0.069690 -2.813200 -0.075492 -0.015441 -0.055617 + 6 Cl 2.003029 -4.979874 2.452219 0.000948 -0.002141 0.001649 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.25666520850882 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58400217 0.78947634 -1.24640281 2.000 + 2 2.33563382 11.09856132 5.73872918 1.720 + 3 0.49570732 4.17931829 1.20207463 1.300 + 4 0.70803595 1.03114599 -2.82428418 1.300 + 5 -3.68663544 -0.18572045 -3.35375626 1.300 + 6 2.39312196 -5.90065209 3.12282669 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.937 angstrom**2 + molecular volume = 96.871 angstrom**3 + G(cav/disp) = 1.670 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 389.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 389.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1635324747 4.37D-03 1.32D-03 389.5 + 2 -595.1635367947 1.40D-04 6.91D-05 389.7 + 3 -595.1635368045 3.53D-05 2.64D-05 390.0 + 4 -595.1635368044 1.66D-05 9.70D-06 390.3 + 5 -595.1635367934 7.27D-06 6.36D-06 390.5 + 6 -595.1635368246 2.77D-06 2.17D-06 390.7 + 7 -595.1635368002 1.21D-06 7.92D-07 390.9 + 8 -595.1635368154 5.93D-07 5.28D-07 391.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1635368154 + (electrostatic) solvation energy = 595.1635368154 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.163536815404 + One-electron energy = -918.496448624784 + Two-electron energy = 278.361025966927 + Nuclear repulsion energy = 38.864170702462 + COSMO energy = 6.107715139992 + + Time for solution = 1.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3630 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8896 + 11 -0.5083 + 12 -0.3954 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0895 + 20 0.0381 + 21 0.0551 + 22 0.3035 + 23 0.7296 + 24 0.8592 + 25 0.8666 + 26 0.8668 + 27 0.9029 + 28 0.9502 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192994D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461973D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565232 6 Cl s 30 0.554651 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.895983D-01 + MO Center= -5.6D-02, 4.7D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.600889 1 C s 2 0.240514 1 C s + 21 0.229035 4 H s 1 -0.205074 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.082765D-01 + MO Center= -4.6D-01, 4.5D-01, -6.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.461086 1 C s 5 0.300809 1 C pz + 3 -0.272887 1 C px 9 0.249820 1 C pz + 7 -0.235202 1 C px 21 -0.218171 4 H s + 22 -0.201320 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.953906D-01 + MO Center= -6.6D-01, 5.9D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.338614 5 H s 9 -0.275556 1 C pz + 20 -0.260677 3 H s 7 -0.247025 1 C px + 8 -0.210299 1 C py 5 -0.206842 1 C pz + 3 -0.181907 1 C px 23 0.167247 5 H s + 4 -0.151867 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683209D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.477253 6 Cl px 31 0.452568 6 Cl px + 37 -0.330454 6 Cl pz 33 -0.313384 6 Cl pz + 27 -0.216548 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.683101D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.419820 6 Cl pz 33 0.398069 6 Cl pz + 35 0.316620 6 Cl px 31 0.300223 6 Cl px + 36 0.250763 6 Cl py 32 0.237918 6 Cl py + 29 -0.190475 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682839D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.523380 6 Cl py 32 0.495978 6 Cl py + 28 -0.237354 6 Cl py 37 -0.232322 6 Cl pz + 33 -0.220051 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018852D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.494172 2 F py 18 0.385494 2 F pz + 13 0.381556 2 F py 14 0.297644 2 F pz + 16 0.180728 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018779D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523961 2 F pz 14 0.404562 2 F pz + 17 -0.339954 2 F py 13 -0.262486 2 F py + 16 -0.188061 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018777D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.597864 2 F px 12 0.461625 2 F px + 17 -0.256316 2 F py 13 -0.197907 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.950631D-02 + MO Center= -3.7D-01, 1.3D+00, -1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.595268 3 H s 24 0.398301 5 H s + 6 -0.323473 1 C s 19 0.251314 3 H s + 23 0.150095 5 H s + + Vector 20 Occ=0.000000D+00 E= 3.808286D-02 + MO Center= -2.4D-01, 6.2D-01, -5.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.657760 1 C py 4 0.399711 1 C py + 20 -0.327281 3 H s 7 -0.186732 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.509908D-02 + MO Center= -9.6D-01, 3.6D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.650379 5 H s 7 0.463693 1 C px + 9 0.362130 1 C pz 3 0.297503 1 C px + 20 -0.277848 3 H s 5 0.225980 1 C pz + 23 0.194091 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.034982D-01 + MO Center= 3.8D-01, 5.5D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.965668 4 H s 6 -1.277392 1 C s + 9 0.821567 1 C pz 7 -0.673105 1 C px + 5 0.213952 1 C pz 3 -0.188346 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.295971D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858185 6 Cl s 34 -1.713648 6 Cl s + 26 -0.443632 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.591527D-01 + MO Center= 1.1D+00, -2.8D+00, 1.4D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.930108 6 Cl py 36 -0.860604 6 Cl py + 33 -0.575824 6 Cl pz 37 0.532782 6 Cl pz + 31 -0.446791 6 Cl px 35 0.413415 6 Cl px + 28 -0.270266 6 Cl py 4 -0.262396 1 C py + 9 -0.220939 1 C pz 8 0.212201 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665610D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.939678 6 Cl px 35 -0.872921 6 Cl px + 33 -0.814499 6 Cl pz 37 0.756633 6 Cl pz + 27 -0.272705 6 Cl px 29 0.236377 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667877D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.768758 6 Cl py 33 0.725423 6 Cl pz + 36 -0.714224 6 Cl py 37 -0.673962 6 Cl pz + 31 0.664240 6 Cl px 35 -0.617119 6 Cl px + 28 -0.223094 6 Cl py 29 -0.210519 6 Cl pz + 27 -0.192763 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.029420D-01 + MO Center= -3.5D-01, 3.1D-01, -5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.988265 1 C pz 7 0.920867 1 C px + 21 -0.595748 4 H s 3 -0.587132 1 C px + 5 0.575102 1 C pz 6 0.406864 1 C s + 22 -0.273536 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.501597D-01 + MO Center= -1.5D-01, 7.3D-02, -4.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.905180 1 C py 8 -0.782647 1 C py + 3 -0.445191 1 C px 7 0.422865 1 C px + 5 -0.290020 1 C pz 32 0.278868 6 Cl py + 36 -0.269508 6 Cl py 9 0.238747 1 C pz + 33 -0.192747 6 Cl pz 37 0.186254 6 Cl pz + + + center of mass + -------------- + x = 1.71831332 y = 0.27617724 z = 2.87367025 + + moments of inertia (a.u.) + ------------------ + 4015.089227517432 36.073653563865 -195.093169811346 + 36.073653563865 555.190246567425 -501.872053327877 + -195.093169811346 -501.872053327877 3697.396385951834 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.103209 0.000000 55.716873 + 1 0 1 0 -2.783369 0.000000 9.337568 + 1 0 0 1 -9.980046 0.000000 92.282234 + + 2 2 0 0 -28.504080 0.000000 162.840897 + 2 1 1 0 -10.253251 0.000000 -6.036931 + 2 1 0 1 -16.832336 0.000000 263.005988 + 2 0 2 0 -168.320554 0.000000 1722.807480 + 2 0 1 1 -42.981899 0.000000 256.801035 + 2 0 0 2 -57.725143 0.000000 492.172270 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.584002 0.789476 -1.246403 0.056087 -0.045328 0.024466 + 2 F 2.335634 11.098561 5.738729 0.000027 0.000061 0.000067 + 3 H 0.495707 4.179318 1.202075 0.013117 0.048850 0.023907 + 4 H 0.708036 1.031146 -2.824284 -0.008125 0.009076 -0.000257 + 5 H -3.686635 -0.185720 -3.353756 -0.061133 -0.012356 -0.048509 + 6 Cl 2.393122 -5.900652 3.122827 0.000027 -0.000303 0.000326 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16353681540375 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.56625201 0.75452010 -1.25483706 2.000 + 2 2.69683441 12.54301947 6.47333151 1.720 + 3 0.62215105 4.69394029 1.47183809 1.300 + 4 0.65353749 1.06854512 -2.93467317 1.300 + 5 -4.00991601 -0.35025908 -3.86904574 1.300 + 6 2.63009266 -6.81865771 3.47414986 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.351 angstrom**2 + molecular volume = 100.290 angstrom**3 + G(cav/disp) = 1.702 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 391.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 391.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0944792501 3.13D-03 1.26D-03 391.3 + 2 -595.0944810644 1.62D-04 1.36D-04 391.5 + 3 -595.0944811037 1.24D-04 9.22D-05 391.9 + 4 -595.0944811171 5.99D-05 4.60D-05 392.2 + 5 -595.0944811181 4.06D-05 3.53D-05 392.5 + 6 -595.0944811223 2.26D-05 1.53D-05 392.8 + 7 -595.0944811249 1.17D-05 9.70D-06 393.0 + 8 -595.0944811357 9.39D-06 5.39D-06 393.3 + 9 -595.0944811237 5.27D-06 3.71D-06 393.5 + 10 -595.0944811108 4.41D-06 2.07D-06 393.7 + 11 -595.0944811153 2.27D-06 1.76D-06 393.9 + 12 -595.0944811212 1.06D-06 7.77D-07 394.1 + 13 -595.0944811345 8.63D-07 4.89D-07 394.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0944811345 + (electrostatic) solvation energy = 595.0944811345 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.094481134487 + One-electron energy = -910.260451242756 + Two-electron energy = 274.320573633050 + Nuclear repulsion energy = 34.769181410160 + COSMO energy = 6.076215065058 + + Time for solution = 3.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3564 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8780 + 11 -0.4987 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3432 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1110 + 20 0.0174 + 21 0.0373 + 22 0.2954 + 23 0.7300 + 24 0.8657 + 25 0.8667 + 26 0.8667 + 27 0.9181 + 28 0.9229 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193417D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462801D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554588 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.779588D-01 + MO Center= -5.3D-02, 4.7D-01, -1.0D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.600232 1 C s 2 0.246472 1 C s + 21 0.226627 4 H s 1 -0.205904 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.986700D-01 + MO Center= -3.8D-01, 4.2D-01, -5.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500383 1 C s 5 0.343573 1 C pz + 9 0.292389 1 C pz 3 -0.233858 1 C px + 21 -0.217646 4 H s 22 -0.214227 4 H s + 7 -0.196086 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684368D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.492585 6 Cl py 32 0.466859 6 Cl py + 37 -0.301808 6 Cl pz 33 -0.286046 6 Cl pz + 28 -0.223412 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684191D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.405203 6 Cl px 31 0.384116 6 Cl px + 37 -0.382046 6 Cl pz 33 -0.362171 6 Cl pz + 27 -0.183808 6 Cl px 29 0.173306 6 Cl pz + 36 -0.171375 6 Cl py 32 -0.162451 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684169D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.411726 6 Cl px 31 0.390306 6 Cl px + 37 0.320125 6 Cl pz 33 0.303468 6 Cl pz + 36 0.259836 6 Cl py 32 0.246326 6 Cl py + 27 -0.186770 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.431703D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.488770 5 H s 7 -0.270747 1 C px + 9 -0.246713 1 C pz 20 -0.195447 3 H s + 23 0.190290 5 H s 3 -0.188910 1 C px + 5 -0.171713 1 C pz 8 -0.171600 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.023087D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514692 2 F py 13 0.397399 2 F py + 18 0.369057 2 F pz 14 0.284953 2 F pz + 16 0.156094 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.023003D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.486486 2 F pz 14 0.375626 2 F pz + 16 -0.363062 2 F px 12 -0.280328 2 F px + 17 -0.238724 2 F py 13 -0.184324 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.023002D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.518934 2 F px 12 0.400680 2 F px + 17 -0.321835 2 F py 13 -0.248495 2 F py + 18 0.229350 2 F pz 14 0.177086 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.109669D-01 + MO Center= -1.0D-01, 1.9D+00, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.654912 3 H s 24 0.327205 5 H s + 19 0.302714 3 H s 6 -0.174714 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.740019D-02 + MO Center= -8.8D-01, 3.9D-01, -1.0D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.545638 5 H s 7 0.376378 1 C px + 9 0.302491 1 C pz 8 0.283210 1 C py + 20 -0.266183 3 H s 3 0.262371 1 C px + 5 0.206726 1 C pz 4 0.193372 1 C py + 23 0.173267 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.729465D-02 + MO Center= -3.1D-01, 4.3D-01, -6.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.606244 1 C py 4 0.364010 1 C py + 7 -0.329576 1 C px 3 -0.202752 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.953862D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.887406 4 H s 6 -1.206000 1 C s + 9 0.827640 1 C pz 7 -0.604966 1 C px + 5 0.233135 1 C pz 3 -0.177313 1 C px + 8 -0.161237 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299601D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861656 6 Cl s 34 -1.716955 6 Cl s + 26 -0.444427 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657308D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993771 6 Cl py 36 -0.922778 6 Cl py + 33 -0.598824 6 Cl pz 37 0.556045 6 Cl pz + 31 -0.436748 6 Cl px 35 0.405550 6 Cl px + 28 -0.288444 6 Cl py 29 0.173810 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666884D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.913239 6 Cl px 33 -0.844673 6 Cl pz + 35 -0.848396 6 Cl px 37 0.784697 6 Cl pz + 27 -0.265030 6 Cl px 29 0.245131 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667017D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.738949 6 Cl py 31 0.728805 6 Cl px + 33 0.694256 6 Cl pz 36 -0.686485 6 Cl py + 35 -0.677062 6 Cl px 37 -0.644966 6 Cl pz + 28 -0.214449 6 Cl py 27 -0.211505 6 Cl px + 29 -0.201479 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.181238D-01 + MO Center= -4.2D-01, 3.8D-01, -4.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077848 1 C pz 7 -0.791524 1 C px + 5 -0.704382 1 C pz 21 0.531880 4 H s + 3 0.520899 1 C px 6 -0.330370 1 C s + 22 0.269794 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228850D-01 + MO Center= -7.6D-02, 1.1D+00, -2.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.853161 1 C py 8 -0.721420 1 C py + 19 0.671436 3 H s 20 -0.461161 3 H s + 7 -0.220331 1 C px 21 0.196095 4 H s + 5 0.189644 1 C pz + + + center of mass + -------------- + x = 1.93730690 y = 0.20822365 z = 3.24736867 + + moments of inertia (a.u.) + ------------------ + 5177.616334098608 12.367435556742 -240.308322655139 + 12.367435556742 677.490715080767 -661.355497462029 + -240.308322655139 -661.355497462029 4784.140122561960 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.10 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.21 0.05 0.16 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.96 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.637303 0.000000 62.851345 + 1 0 1 0 -1.857299 0.000000 6.909341 + 1 0 0 1 -9.908636 0.000000 104.459628 + + 2 2 0 0 -34.684940 0.000000 201.869286 + 2 1 1 0 -13.472403 0.000000 2.024784 + 2 1 0 1 -25.056024 0.000000 331.227901 + 2 0 2 0 -206.785316 0.000000 2233.058967 + 2 0 1 1 -52.828066 0.000000 327.489709 + 2 0 0 2 -70.734943 0.000000 617.517206 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.566252 0.754520 -1.254837 0.044353 -0.010118 0.040549 + 2 F 2.696834 12.543019 6.473332 0.000025 0.000067 0.000062 + 3 H 0.622151 4.693940 1.471838 0.003795 0.017176 0.007986 + 4 H 0.653537 1.068545 -2.934673 0.002913 0.005616 -0.008088 + 5 H -4.009916 -0.350259 -3.869046 -0.051105 -0.012640 -0.040588 + 6 Cl 2.630093 -6.818658 3.474150 0.000018 -0.000101 0.000079 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09448113448741 + neb: sum0a,sum0b,sum0,sum0_old= 0.30757437623716039 0.26745811898394267 0.26745811898394267 0.30757437623716039 1 T 0.10000000000000002 + neb: imax,Gmax= 35 0.20836181828375738 + + neb: Path Energy # 5 + neb: ---------------------------- + neb: 1 -595.65115723259021 + neb: 2 -595.50082855463529 + neb: 3 -595.58492890440232 + neb: 4 -595.57653258108849 + neb: 5 -595.51370666026605 + neb: 6 -595.37039767472891 + neb: 7 -595.25666520850882 + neb: 8 -595.16353681540375 + neb: 9 -595.09448113448741 + neb: 10 -595.04783025341237 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.595E+03 * + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.500829 +C -0.255343 0.545222 -0.380547 +F -0.004674 2.318305 0.829799 +H 0.126834 1.113405 0.290695 +H 0.271243 0.518807 -1.232354 +H -1.183557 0.409834 -0.128554 +Cl 0.341497 -0.780596 0.383854 + 6 +energy= -595.584929 +C -0.320882 0.535444 -0.622696 +F 0.248363 2.512738 1.453963 +H -0.087266 1.391478 -0.048935 +H 0.432682 0.499761 -1.340412 +H -1.203659 0.374347 -0.074614 +Cl 0.405235 -0.966611 0.643266 + 6 +energy= -595.576533 +C -0.310562 0.521055 -0.589675 +F 0.574687 3.213899 1.771184 +H -0.142705 1.459573 0.048528 +H 0.409302 0.513161 -1.412844 +H -1.400189 0.362984 -0.399769 +Cl 0.522945 -1.399363 0.791689 + 6 +energy= -595.513707 +C -0.288432 0.495721 -0.554589 +F 0.550318 3.966198 1.853248 +H -0.017437 1.566007 0.211401 +H 0.397229 0.519230 -1.422455 +H -1.421685 0.201421 -1.013417 +Cl 0.531695 -1.628672 0.786657 + 6 +energy= -595.370398 +C -0.329436 0.483197 -0.632156 +F 0.841443 4.565676 2.192841 +H 0.111582 1.781631 0.317463 +H 0.402675 0.522903 -1.433671 +H -1.609677 -0.021818 -1.229059 +Cl 0.812479 -2.146123 0.927786 + 6 +energy= -595.256665 +C -0.315444 0.435752 -0.652961 +F 1.022866 5.216170 2.607121 +H 0.189874 1.985688 0.488347 +H 0.402719 0.520918 -1.441552 +H -1.773611 -0.036878 -1.488681 +Cl 1.059957 -2.635235 1.297658 + 6 +energy= -595.163537 +C -0.309041 0.417773 -0.659568 +F 1.235964 5.873103 3.036803 +H 0.262317 2.211599 0.636110 +H 0.374676 0.545659 -1.494546 +H -1.950883 -0.098279 -1.774731 +Cl 1.266385 -3.122489 1.652528 + 6 +energy= -595.094481 +C -0.299648 0.399275 -0.664031 +F 1.427103 6.637477 3.425538 +H 0.329228 2.483925 0.778863 +H 0.345837 0.565450 -1.552962 +H -2.121955 -0.185349 -2.047410 +Cl 1.391785 -3.608277 1.838440 + 6 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 5 -595.370539 -595.513707 -595.651157 -595.047830 0.20836 0.03855 0.00413 0.00055 395.1 + + + it,converged= 5 F + neb: iteration # 6 + neb: using fixed point + neb: ||,= 0.20049710201116394 0.99218701218658456 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47838585 1.01920485 -0.72716119 2.000 + 2 -0.01197322 4.41883387 1.56887995 1.720 + 3 0.25463896 2.13524616 0.57474684 1.300 + 4 0.50488015 0.98920148 -2.35771360 1.300 + 5 -2.27777516 0.78214518 -0.26109810 1.300 + 6 0.67452211 -1.55302244 0.74823018 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.398 angstrom**2 + molecular volume = 55.948 angstrom**3 + G(cav/disp) = 1.312 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 395.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 395.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5330925984 1.59D-01 4.07D-02 395.7 + 2 -595.5341147255 8.19D-03 3.82D-03 395.8 + 3 -595.5341241352 7.60D-04 5.67D-04 396.0 + 4 -595.5341242680 1.32D-04 1.00D-04 396.2 + 5 -595.5341242721 2.27D-05 1.72D-05 396.4 + 6 -595.5341242712 3.91D-06 2.96D-06 396.6 + 7 -595.5341242722 6.63D-07 4.96D-07 396.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5341242722 + (electrostatic) solvation energy = 595.5341242722 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.534124272189 + One-electron energy = -1043.201914407921 + Two-electron energy = 339.468298407708 + Nuclear repulsion energy = 101.276004595451 + COSMO energy = 6.923487132573 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0522 + 2 -25.8307 + 3 -11.1105 + 4 -10.4535 + 5 -7.9179 + 6 -7.9130 + 7 -7.9129 + 8 -1.2809 + 9 -1.1534 + 10 -0.8708 + 11 -0.6509 + 12 -0.6155 + 13 -0.4996 + 14 -0.4246 + 15 -0.4156 + 16 -0.3710 + 17 -0.3683 + 18 -0.2913 + 19 0.2830 + 20 0.3324 + 21 0.3842 + 22 0.5078 + 23 0.7636 + 24 0.8286 + 25 0.8356 + 26 0.8930 + 27 0.9404 + 28 1.0236 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280948D+00 + MO Center= -2.9D-03, 2.2D+00, 7.9D-01, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.793599 2 F s 10 -0.245944 2 F s + 11 0.224983 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.153426D+00 + MO Center= 1.2D-01, -2.4D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.460817 6 Cl s 6 0.412853 1 C s + 26 -0.367078 6 Cl s 34 0.305571 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.708304D-01 + MO Center= -8.5D-03, 4.1D-02, -2.5D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574442 1 C s 34 -0.454379 6 Cl s + 30 -0.355673 6 Cl s 26 0.289662 6 Cl s + 1 -0.170412 1 C s 2 0.160394 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.508976D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.269912 1 C px 5 -0.248519 1 C pz + 21 0.226342 4 H s 7 0.224918 1 C px + 9 -0.213202 1 C pz 23 -0.188348 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.155278D-01 + MO Center= -1.5D-01, 6.4D-01, -1.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.207433 3 H s 5 0.206177 1 C pz + 3 0.202078 1 C px 4 0.185244 1 C py + 9 0.176572 1 C pz 7 0.174494 1 C px + 8 0.156433 1 C py 17 -0.155200 2 F py + 15 -0.152143 2 F s + + Vector 13 Occ=2.000000D+00 E=-4.996061D-01 + MO Center= 1.3D-01, -1.8D-01, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.409671 6 Cl py 36 0.264282 6 Cl py + 33 -0.213615 6 Cl pz 34 -0.212858 6 Cl s + 4 -0.208535 1 C py 8 -0.190502 1 C py + 28 -0.190553 6 Cl py 31 -0.154322 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.245930D-01 + MO Center= 2.7D-01, -1.7D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445724 6 Cl pz 37 0.410819 6 Cl pz + 32 0.250990 6 Cl py 36 0.247299 6 Cl py + 17 0.211795 2 F py 29 -0.206258 6 Cl pz + 13 0.178104 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.156045D-01 + MO Center= 2.6D-01, -6.1D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512535 6 Cl px 35 0.486343 6 Cl px + 27 -0.237008 6 Cl px 33 -0.234968 6 Cl pz + 37 -0.225733 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.709994D-01 + MO Center= -6.4D-03, 2.3D+00, 8.1D-01, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.426000 2 F pz 16 0.392477 2 F px + 14 -0.337728 2 F pz 12 0.311679 2 F px + 17 0.269115 2 F py 13 0.214166 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.682644D-01 + MO Center= -2.2D-03, 2.3D+00, 8.1D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.490238 2 F px 12 0.392424 2 F px + 18 0.350781 2 F pz 14 0.274257 2 F pz + 20 0.273700 3 H s 6 -0.167290 1 C s + 17 -0.160731 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.912706D-01 + MO Center= 2.4D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447392 2 F py 6 0.359959 1 C s + 13 0.350376 2 F py 18 0.272006 2 F pz + 9 0.244241 1 C pz 36 -0.245262 6 Cl py + 32 -0.223659 6 Cl py 4 0.217884 1 C py + 8 0.213796 1 C py 14 0.212855 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.829922D-01 + MO Center= -2.9D-02, -6.5D-02, -8.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.759536 1 C s 34 -1.048290 6 Cl s + 8 -1.039942 1 C py 36 -0.963241 6 Cl py + 37 0.598666 6 Cl pz 24 -0.478729 5 H s + 35 0.456118 6 Cl px 9 0.393796 1 C pz + 22 -0.395468 4 H s 4 -0.286143 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.324297D-01 + MO Center= -4.1D-01, 4.6D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.817708 1 C s 24 -1.344696 5 H s + 22 -1.309218 4 H s 9 -0.606877 1 C pz + 7 -0.490225 1 C px 30 0.253970 6 Cl s + 8 0.240841 1 C py 36 0.238106 6 Cl py + 20 -0.171968 3 H s 5 -0.150405 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.842123D-01 + MO Center= -5.0D-01, 4.0D-01, -7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.951754 4 H s 24 -1.932880 5 H s + 7 -1.480980 1 C px 9 1.198513 1 C pz + 3 -0.208410 1 C px 20 -0.186096 3 H s + 5 0.160611 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.078046D-01 + MO Center= 1.9D-01, 7.7D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.704470 3 H s 6 -1.628387 1 C s + 9 -1.198050 1 C pz 8 -0.827178 1 C py + 7 -0.780090 1 C px 34 0.594153 6 Cl s + 15 -0.556818 2 F s 30 -0.498659 6 Cl s + 24 -0.401387 5 H s 17 0.334380 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.635663D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.476024 6 Cl s 30 1.379176 6 Cl s + 32 -0.744480 6 Cl py 36 0.555430 6 Cl py + 20 0.431740 3 H s 8 -0.396254 1 C py + 6 -0.370163 1 C s 26 -0.307211 6 Cl s + 31 0.229994 6 Cl px 33 0.220102 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.286489D-01 + MO Center= 2.6D-01, -8.3D-01, 2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.006155 6 Cl pz 33 0.960611 6 Cl pz + 35 -0.670552 6 Cl px 31 0.631743 6 Cl px + 34 0.419161 6 Cl s 32 0.322355 6 Cl py + 29 -0.273154 6 Cl pz 30 -0.241190 6 Cl s + 6 -0.225266 1 C s 9 -0.219144 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356106D-01 + MO Center= 3.8D-01, -8.5D-01, 4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.020320 6 Cl px 31 1.006463 6 Cl px + 37 0.733429 6 Cl pz 33 -0.709015 6 Cl pz + 27 -0.285968 6 Cl px 24 -0.249089 5 H s + 22 0.239280 4 H s 29 0.201120 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.930290D-01 + MO Center= -2.9D-01, 4.6D-02, -3.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.416610 6 Cl s 30 -1.037386 6 Cl s + 36 0.802828 6 Cl py 8 0.684540 1 C py + 37 -0.564554 6 Cl pz 35 -0.545299 6 Cl px + 20 -0.537661 3 H s 9 0.526383 1 C pz + 7 0.521943 1 C px 32 -0.477501 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.403851D-01 + MO Center= 3.0D-01, 1.9D-01, 2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.529056 6 Cl s 20 1.424532 3 H s + 36 -1.358547 6 Cl py 30 0.976052 6 Cl s + 7 0.738751 1 C px 32 0.741001 6 Cl py + 3 -0.394815 1 C px 15 -0.372499 2 F s + 19 -0.326137 3 H s 8 -0.274490 1 C py + + Vector 28 Occ=0.000000D+00 E= 1.023578D+00 + MO Center= -4.5D-02, 7.0D-01, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.177945 1 C pz 7 -0.960777 1 C px + 8 -0.955929 1 C py 34 -0.659940 6 Cl s + 4 0.611196 1 C py 5 -0.572522 1 C pz + 21 0.571291 4 H s 22 0.495965 4 H s + 36 -0.458742 6 Cl py 24 -0.436759 5 H s + + + center of mass + -------------- + x = 0.23320561 y = 0.66401657 z = 0.65494258 + + moments of inertia (a.u.) + ------------------ + 492.644059306985 54.915149173035 -10.475999164136 + 54.915149173035 69.553301379476 -50.857674584836 + -10.475999164136 -50.857674584836 464.007046045435 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.74 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.87 2.28 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.358429 0.000000 6.970546 + 1 0 1 0 -2.548886 0.000000 23.389945 + 1 0 0 1 -1.632836 0.000000 20.432801 + + 2 2 0 0 -19.384599 0.000000 14.617074 + 2 1 1 0 0.687104 0.000000 -21.948329 + 2 1 0 1 -0.800855 0.000000 10.048696 + 2 0 2 0 -36.967211 0.000000 229.118991 + 2 0 1 1 -4.982644 0.000000 36.883267 + 2 0 0 2 -21.781208 0.000000 40.799781 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.478386 1.019205 -0.727161 -0.005299 0.029187 0.043713 + 2 F -0.011973 4.418834 1.568880 -0.005062 -0.074388 -0.048983 + 3 H 0.254639 2.135246 0.574747 -0.015886 -0.089533 -0.020086 + 4 H 0.504880 0.989201 -2.357714 0.002780 -0.015849 0.069831 + 5 H -2.277775 0.782145 -0.261098 0.087050 -0.016222 0.024049 + 6 Cl 0.674522 -1.553022 0.748230 -0.063582 0.166805 -0.068524 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.53412427218871 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59504760 1.01843025 -1.15291907 2.000 + 2 0.48018729 4.75782007 2.77029309 1.720 + 3 -0.16311469 2.64997843 -0.09400929 1.300 + 4 0.81517116 0.93420462 -2.55596116 1.300 + 5 -2.29611796 0.69787706 -0.16269021 1.300 + 6 0.77380609 -1.83295332 1.22613812 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 105.630 angstrom**2 + molecular volume = 65.148 angstrom**3 + G(cav/disp) = 1.388 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 396.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 396.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5909870443 4.56D-02 1.13D-02 397.0 + 2 -595.5911664477 1.27D-03 6.79D-04 397.1 + 3 -595.5911669452 1.81D-04 1.46D-04 397.4 + 4 -595.5911669559 4.23D-05 3.47D-05 397.6 + 5 -595.5911669550 9.99D-06 8.22D-06 397.8 + 6 -595.5911669655 2.35D-06 1.93D-06 398.0 + 7 -595.5911669556 5.61D-07 4.70D-07 398.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5911669556 + (electrostatic) solvation energy = 595.5911669556 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.591166955598 + One-electron energy = -1010.279341012513 + Two-electron energy = 323.065789541876 + Nuclear repulsion energy = 84.737421616835 + COSMO energy = 6.884962898204 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0596 + 2 -25.8081 + 3 -11.2325 + 4 -10.4511 + 5 -7.9146 + 6 -7.9120 + 7 -7.9119 + 8 -1.2349 + 9 -1.0667 + 10 -0.9313 + 11 -0.6811 + 12 -0.5611 + 13 -0.4466 + 14 -0.4263 + 15 -0.4174 + 16 -0.3454 + 17 -0.3449 + 18 -0.3284 + 19 0.1237 + 20 0.2555 + 21 0.3805 + 22 0.4282 + 23 0.7300 + 24 0.8093 + 25 0.8398 + 26 0.8792 + 27 0.9261 + 28 1.0486 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234929D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828402 2 F s 10 -0.253172 2 F s + 11 0.229352 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066686D+00 + MO Center= 1.6D-01, -4.4D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.473661 6 Cl s 34 0.397606 6 Cl s + 26 -0.380434 6 Cl s 6 0.357455 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.313032D-01 + MO Center= -6.3D-02, 1.5D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.542390 1 C s 34 -0.365139 6 Cl s + 30 -0.329208 6 Cl s 26 0.273951 6 Cl s + 2 0.182803 1 C s 1 -0.176529 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.811316D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309032 1 C px 7 0.276788 1 C px + 5 -0.253881 1 C pz 21 0.235014 4 H s + 9 -0.230017 1 C pz 23 -0.203461 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.610565D-01 + MO Center= -2.1D-01, 5.6D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316113 1 C py 8 0.273140 1 C py + 19 0.237349 3 H s 20 0.176428 3 H s + 5 0.173497 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.466376D-01 + MO Center= 2.2D-01, -6.5D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.464921 6 Cl py 36 0.414257 6 Cl py + 28 -0.219688 6 Cl py 33 -0.208088 6 Cl pz + 37 -0.176891 6 Cl pz 9 0.163979 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.263417D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.395936 6 Cl pz 31 0.389287 6 Cl px + 37 -0.371554 6 Cl pz 35 0.367806 6 Cl px + 29 0.184635 6 Cl pz 32 -0.182525 6 Cl py + 27 -0.181601 6 Cl px 36 -0.173402 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.173731D-01 + MO Center= 3.2D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415788 6 Cl px 35 0.392562 6 Cl px + 33 0.305519 6 Cl pz 37 0.284328 6 Cl pz + 32 0.206895 6 Cl py 36 0.196884 6 Cl py + 27 -0.193827 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.454318D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618239 2 F px 12 0.489621 2 F px + 18 -0.170162 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.449169D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534226 2 F py 13 0.422728 2 F py + 18 -0.325973 2 F pz 14 -0.258817 2 F pz + 16 -0.151014 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.283854D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487422 2 F pz 14 0.394275 2 F pz + 17 0.327832 2 F py 20 -0.323792 3 H s + 6 0.285254 1 C s 13 0.266489 2 F py + 8 0.209169 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.237097D-01 + MO Center= -1.4D-01, 1.8D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.563195 1 C pz 8 0.513968 1 C py + 36 0.454680 6 Cl py 7 -0.408453 1 C px + 37 -0.365403 6 Cl pz 6 -0.331796 1 C s + 34 0.317371 6 Cl s 4 0.240919 1 C py + 5 -0.235081 1 C pz 32 0.220607 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.554895D-01 + MO Center= -4.2D-01, 3.9D-01, -6.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.742263 1 C s 24 -1.188318 5 H s + 22 -1.123346 4 H s 8 -0.329615 1 C py + 9 -0.181470 1 C pz 7 -0.159740 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.804627D-01 + MO Center= -3.8D-01, 3.6D-01, -8.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.994699 4 H s 24 -1.929991 5 H s + 7 -1.484458 1 C px 9 1.168885 1 C pz + 3 -0.249900 1 C px 5 0.182465 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.282393D-01 + MO Center= -1.0D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.061135 3 H s 6 -1.466600 1 C s + 8 -0.960625 1 C py 9 -0.641425 1 C pz + 7 -0.277079 1 C px 15 -0.228114 2 F s + 18 0.226327 2 F pz 30 -0.226050 6 Cl s + 4 -0.218181 1 C py 34 0.177932 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.300022D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662196 6 Cl s 34 -1.600691 6 Cl s + 32 -0.392798 6 Cl py 26 -0.382296 6 Cl s + 36 0.306867 6 Cl py 20 0.280079 3 H s + 33 0.246715 6 Cl pz 31 0.209701 6 Cl px + 6 -0.208481 1 C s 37 -0.190023 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.092833D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762669 6 Cl pz 37 -0.696571 6 Cl pz + 32 0.643373 6 Cl py 36 -0.573961 6 Cl py + 31 0.422604 6 Cl px 35 -0.376388 6 Cl px + 19 0.249545 3 H s 5 0.231902 1 C pz + 9 -0.226333 1 C pz 4 0.222212 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.397980D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007250 6 Cl px 35 -0.978215 6 Cl px + 37 0.704940 6 Cl pz 33 -0.688049 6 Cl pz + 24 -0.327638 5 H s 27 -0.287530 6 Cl px + 22 0.200899 4 H s 36 -0.199366 6 Cl py + 29 0.196357 6 Cl pz 32 0.172367 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.791593D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.172532 6 Cl py 34 1.009572 6 Cl s + 32 -0.882977 6 Cl py 30 -0.709326 6 Cl s + 9 -0.696695 1 C pz 35 -0.526511 6 Cl px + 8 0.512959 1 C py 37 -0.455769 6 Cl pz + 5 0.428112 1 C pz 31 0.388791 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.261064D-01 + MO Center= -2.0D-01, -4.3D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.067456 1 C py 37 -0.750481 6 Cl pz + 34 0.700098 6 Cl s 4 -0.549202 1 C py + 33 0.520310 6 Cl pz 35 -0.519863 6 Cl px + 30 -0.499562 6 Cl s 19 -0.454625 3 H s + 7 0.423201 1 C px 22 -0.363398 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048585D+00 + MO Center= -3.2D-01, 4.9D-01, -5.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.757904 1 C py 4 -0.685192 1 C py + 7 -0.598242 1 C px 3 0.531324 1 C px + 6 0.525943 1 C s 5 0.447980 1 C pz + 32 0.416051 6 Cl py 36 -0.374279 6 Cl py + 30 0.312839 6 Cl s 33 -0.302854 6 Cl pz + + + center of mass + -------------- + x = 0.39692875 y = 0.62082880 z = 1.14273444 + + moments of inertia (a.u.) + ------------------ + 672.708278167409 31.749772831463 -33.682493210764 + 31.749772831463 155.564082969613 -106.011661888357 + -33.682493210764 -106.011661888357 566.561006509514 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.65 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.46 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.63 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.071476 0.000000 12.262042 + 1 0 1 0 -2.592577 0.000000 22.052816 + 1 0 0 1 -3.496714 0.000000 36.046811 + + 2 2 0 0 -19.449194 0.000000 20.342166 + 2 1 1 0 -1.563541 0.000000 -8.459364 + 2 1 0 1 -2.640007 0.000000 30.523414 + 2 0 2 0 -41.087506 0.000000 275.452228 + 2 0 1 1 -11.157350 0.000000 70.622831 + 2 0 0 2 -26.648842 0.000000 109.172342 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.595048 1.018430 -1.152919 -0.031039 -0.011901 -0.068930 + 2 F 0.480187 4.757820 2.770293 0.001648 0.001213 0.007682 + 3 H -0.163115 2.649978 -0.094009 -0.025338 -0.024533 -0.029602 + 4 H 0.815171 0.934205 -2.555961 0.022160 0.020644 0.040000 + 5 H -2.296118 0.697877 -0.162690 0.045542 0.017195 0.051308 + 6 Cl 0.773806 -1.832953 1.226138 -0.012974 -0.002618 -0.000458 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.59116695559840 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58704744 1.00584753 -1.09092838 2.000 + 2 1.08427149 6.08591888 3.34468386 1.720 + 3 -0.25977369 2.74775459 0.09569581 1.300 + 4 0.76249009 0.95983451 -2.66702515 1.300 + 5 -2.63546146 0.67283606 -0.78027153 1.300 + 6 0.98308602 -2.63478532 1.48650775 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 126 + molecular surface = 117.166 angstrom**2 + molecular volume = 71.483 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 398.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 398.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5814676522 4.62D-02 1.78D-02 398.3 + 2 -595.5816446426 1.15D-03 5.59D-04 398.5 + 3 -595.5816449552 1.30D-04 7.37D-05 398.7 + 4 -595.5816449595 2.26D-05 1.50D-05 398.9 + 5 -595.5816449574 4.79D-06 3.87D-06 399.1 + 6 -595.5816449689 1.17D-06 1.01D-06 399.3 + 7 -595.5816449598 3.03D-07 2.60D-07 399.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5816449598 + (electrostatic) solvation energy = 595.5816449598 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.581644959763 + One-electron energy = -978.560993513232 + Two-electron energy = 307.357648511781 + Nuclear repulsion energy = 69.294112707678 + COSMO energy = 6.327587334010 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0511 + 2 -25.7712 + 3 -11.3144 + 4 -10.4389 + 5 -7.9021 + 6 -7.9005 + 7 -7.9005 + 8 -1.2084 + 9 -1.0165 + 10 -0.9567 + 11 -0.6685 + 12 -0.5909 + 13 -0.4222 + 14 -0.4160 + 15 -0.4152 + 16 -0.3187 + 17 -0.3187 + 18 -0.3125 + 19 0.0383 + 20 0.2517 + 21 0.3114 + 22 0.3377 + 23 0.7149 + 24 0.7932 + 25 0.8137 + 26 0.8764 + 27 0.9345 + 28 0.9985 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208418D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840058 2 F s 10 -0.254253 2 F s + 11 0.226360 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016472D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498019 6 Cl s 34 0.451657 6 Cl s + 26 -0.402474 6 Cl s 6 0.310451 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.566864D-01 + MO Center= -1.3D-01, 1.5D-01, -2.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.547622 1 C s 34 -0.300578 6 Cl s + 30 -0.287951 6 Cl s 26 0.241015 6 Cl s + 2 0.202871 1 C s 1 -0.184179 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.684581D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.347185 1 C px 7 0.282958 1 C px + 21 0.238605 4 H s 5 -0.229779 1 C pz + 23 -0.204041 5 H s 9 -0.186076 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.909176D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.294724 1 C py 19 0.254034 3 H s + 5 0.242619 1 C pz 8 0.241769 1 C py + 20 0.198186 3 H s 9 0.194892 1 C pz + 3 0.162878 1 C px 23 -0.150843 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.221596D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.441219 6 Cl py 36 0.427999 6 Cl py + 33 -0.217768 6 Cl pz 37 -0.211173 6 Cl pz + 28 -0.209902 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.159928D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.479887 6 Cl px 35 0.458309 6 Cl px + 33 -0.327488 6 Cl pz 37 -0.312503 6 Cl pz + 27 -0.224826 6 Cl px 29 0.153432 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.152361D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.399661 6 Cl pz 37 0.381980 6 Cl pz + 32 0.304723 6 Cl py 36 0.289465 6 Cl py + 31 0.287927 6 Cl px 35 0.275265 6 Cl px + 29 -0.187445 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187376D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618975 2 F px 12 0.483613 2 F px + 18 -0.150765 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.186726D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.459898 2 F py 18 -0.457619 2 F pz + 13 0.359358 2 F py 14 -0.357526 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125215D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.433781 2 F py 18 0.427915 2 F pz + 13 0.336929 2 F py 14 0.332202 2 F pz + 20 -0.239455 3 H s 16 0.191667 2 F px + 6 0.176499 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.831090D-02 + MO Center= -1.2D-01, 1.2D-01, -2.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.497792 1 C py 9 -0.416357 1 C pz + 6 -0.323830 1 C s 36 0.306081 6 Cl py + 4 0.285575 1 C py 7 -0.269032 1 C px + 5 -0.237158 1 C pz 32 0.211580 6 Cl py + 37 -0.209472 6 Cl pz 3 -0.152916 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.517117D-01 + MO Center= -5.4D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.746748 1 C s 24 -1.212582 5 H s + 22 -1.130772 4 H s 9 -0.395787 1 C pz + 7 -0.271262 1 C px 20 -0.222922 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.114278D-01 + MO Center= -1.7D-01, 1.3D+00, -1.6D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.775922 3 H s 6 -0.928386 1 C s + 8 -0.881588 1 C py 9 -0.538979 1 C pz + 7 -0.390267 1 C px 24 -0.327981 5 H s + 4 -0.235589 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.377432D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.675596 4 H s 24 -1.523123 5 H s + 7 -1.300445 1 C px 9 0.863588 1 C pz + 20 -0.289258 3 H s 3 -0.273103 1 C px + 5 0.179478 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148520D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755530 6 Cl s 34 -1.641950 6 Cl s + 26 -0.412264 6 Cl s 32 -0.252495 6 Cl py + 36 0.218905 6 Cl py 4 -0.169156 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.931985D-01 + MO Center= 2.2D-01, -7.3D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.752963 6 Cl pz 37 -0.677779 6 Cl pz + 32 0.521952 6 Cl py 36 -0.462578 6 Cl py + 9 -0.408062 1 C pz 31 0.372244 6 Cl px + 5 0.337988 1 C pz 35 -0.335036 6 Cl px + 8 -0.325952 1 C py 19 0.283213 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.136767D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.000974 6 Cl px 35 -0.918521 6 Cl px + 33 -0.566445 6 Cl pz 37 0.525393 6 Cl pz + 7 -0.481607 1 C px 27 -0.290410 6 Cl px + 9 0.288489 1 C pz 21 0.210567 4 H s + 3 0.194399 1 C px 24 -0.192757 5 H s + + Vector 26 Occ=0.000000D+00 E= 8.764272D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.077144 6 Cl py 32 1.016882 6 Cl py + 9 0.467243 1 C pz 34 -0.407894 6 Cl s + 21 0.377759 4 H s 23 0.351569 5 H s + 30 0.345680 6 Cl s 28 -0.287854 6 Cl py + 35 0.266876 6 Cl px 5 -0.246448 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.344618D-01 + MO Center= 2.8D-02, -4.0D-01, -7.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.744935 6 Cl pz 8 0.724698 1 C py + 33 0.691131 6 Cl pz 9 0.532714 1 C pz + 35 -0.503755 6 Cl px 5 -0.469237 1 C pz + 31 0.464567 6 Cl px 7 0.444355 1 C px + 19 -0.412488 3 H s 3 -0.354728 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.984751D-01 + MO Center= -2.2D-01, 5.1D-01, -5.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.906941 1 C py 4 -0.763919 1 C py + 9 -0.691778 1 C pz 5 0.572877 1 C pz + 7 0.501147 1 C px 21 -0.351869 4 H s + 32 0.329786 6 Cl py 6 0.314515 1 C s + 19 -0.286825 3 H s 24 0.277860 5 H s + + + center of mass + -------------- + x = 0.66360816 y = 0.57938485 z = 1.43578924 + + moments of inertia (a.u.) + ------------------ + 1114.056488167017 0.591140960561 -61.949389794664 + 0.591140960561 207.192407622766 -176.358095750890 + -61.949389794664 -176.358095750890 981.941892718709 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.40 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.119920 0.000000 20.815876 + 1 0 1 0 -3.296201 0.000000 20.397430 + 1 0 0 1 -4.897082 0.000000 45.475615 + + 2 2 0 0 -20.176478 0.000000 36.672869 + 2 1 1 0 -5.271374 0.000000 10.057300 + 2 1 0 1 -4.524685 0.000000 61.322609 + 2 0 2 0 -58.381909 0.000000 466.355791 + 2 0 1 1 -18.033392 0.000000 107.210788 + 2 0 0 2 -30.595435 0.000000 153.118934 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587047 1.005848 -1.090928 0.000307 -0.046961 -0.047341 + 2 F 1.084271 6.085919 3.344684 0.004761 0.010220 0.011207 + 3 H -0.259774 2.747755 0.095696 -0.016739 0.027672 -0.002572 + 4 H 0.762490 0.959835 -2.667025 0.024611 0.023287 -0.008774 + 5 H -2.635461 0.672836 -0.780272 -0.025955 0.021459 0.024787 + 6 Cl 0.983086 -2.634785 1.486508 0.013016 -0.035676 0.022692 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58164495976291 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55845263 0.96115751 -1.05637887 2.000 + 2 1.05368512 7.52223960 3.51724528 1.720 + 3 -0.03737805 2.93456304 0.38911908 1.300 + 4 0.75072882 0.97431253 -2.67839767 1.300 + 5 -2.66703591 0.37445743 -1.90417436 1.300 + 6 1.01263111 -3.08807190 1.48386647 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.861 angstrom**2 + molecular volume = 77.165 angstrom**3 + G(cav/disp) = 1.499 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 399.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 399.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5193089851 4.62D-02 1.48D-02 399.6 + 2 -595.5195114576 2.98D-03 2.15D-03 399.7 + 3 -595.5195155621 7.96D-04 5.90D-04 400.0 + 4 -595.5195158692 2.27D-04 1.69D-04 400.2 + 5 -595.5195158931 6.45D-05 4.82D-05 400.4 + 6 -595.5195158943 1.84D-05 1.37D-05 400.6 + 7 -595.5195158989 5.24D-06 3.91D-06 400.8 + 8 -595.5195158931 1.49D-06 1.12D-06 400.9 + 9 -595.5195158890 4.24D-07 3.10D-07 401.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5195158890 + (electrostatic) solvation energy = 595.5195158890 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.519515889011 + One-electron energy = -962.716344996713 + Two-electron energy = 299.617719995090 + Nuclear repulsion energy = 61.633578840068 + COSMO energy = 5.945530272544 + + Time for solution = 1.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0441 + 2 -25.7518 + 3 -11.3532 + 4 -10.4317 + 5 -7.8948 + 6 -7.8935 + 7 -7.8935 + 8 -1.1970 + 9 -1.0005 + 10 -0.9391 + 11 -0.6024 + 12 -0.5891 + 13 -0.4119 + 14 -0.4105 + 15 -0.4101 + 16 -0.3062 + 17 -0.3062 + 18 -0.3046 + 19 0.0098 + 20 0.1947 + 21 0.2689 + 22 0.2962 + 23 0.7117 + 24 0.8003 + 25 0.8178 + 26 0.8841 + 27 0.9326 + 28 1.0025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197036D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842742 2 F s 10 -0.254355 2 F s + 11 0.224772 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.000549D+00 + MO Center= 4.4D-01, -1.4D+00, 6.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.542133 6 Cl s 34 0.506763 6 Cl s + 26 -0.441384 6 Cl s 6 0.204877 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.390585D-01 + MO Center= -1.6D-01, 3.3D-01, -5.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.604401 1 C s 2 0.216602 1 C s + 1 -0.198915 1 C s 34 -0.199833 6 Cl s + 30 -0.188321 6 Cl s 21 0.160177 4 H s + 26 0.158742 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.024417D-01 + MO Center= -5.3D-01, 4.2D-01, -7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.390731 1 C px 7 0.325358 1 C px + 23 -0.229670 5 H s 21 0.192843 4 H s + 24 -0.193761 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.891222D-01 + MO Center= -1.7D-01, 8.3D-01, -3.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.332101 1 C pz 9 0.290313 1 C pz + 19 0.228768 3 H s 4 0.215573 1 C py + 20 0.212607 3 H s 8 0.203821 1 C py + 21 -0.156050 4 H s + + Vector 13 Occ=2.000000D+00 E=-4.118554D-01 + MO Center= 4.4D-01, -1.4D+00, 6.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423296 6 Cl pz 37 0.415940 6 Cl pz + 32 -0.299514 6 Cl py 36 -0.300830 6 Cl py + 29 -0.200521 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.105278D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.560521 6 Cl px 35 0.541291 6 Cl px + 27 -0.263320 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.101393D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422049 6 Cl py 36 0.411111 6 Cl py + 33 0.370202 6 Cl pz 37 0.354057 6 Cl pz + 28 -0.199195 6 Cl py 29 -0.173107 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.062311D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.594891 2 F px 12 0.460774 2 F px + 17 -0.224827 2 F py 13 -0.174185 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.062159D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532020 2 F pz 14 0.412064 2 F pz + 17 -0.292103 2 F py 16 -0.236598 2 F px + 13 -0.226306 2 F py 12 -0.183277 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.045911D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535742 2 F py 13 0.413507 2 F py + 18 0.347476 2 F pz 14 0.268109 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.764746D-03 + MO Center= -1.4D-01, 8.9D-02, -2.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.493574 1 C py 6 -0.408278 1 C s + 9 -0.352395 1 C pz 4 0.305647 1 C py + 36 0.264737 6 Cl py 5 -0.221273 1 C pz + 32 0.203468 6 Cl py 7 -0.170401 1 C px + 37 -0.162415 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.947173D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.245185 1 C s 20 -1.067040 3 H s + 24 -0.780554 5 H s 8 0.474053 1 C py + 7 -0.279874 1 C px 22 -0.235297 4 H s + 4 0.179464 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.688925D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.353982 5 H s 20 -0.909322 3 H s + 7 0.749716 1 C px 9 0.630097 1 C pz + 8 0.587967 1 C py 6 -0.396472 1 C s + 3 0.228929 1 C px 5 0.189113 1 C pz + 4 0.184187 1 C py 22 0.154425 4 H s + + Vector 22 Occ=0.000000D+00 E= 2.962309D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.905717 4 H s 6 -1.064796 1 C s + 9 0.817336 1 C pz 7 -0.795549 1 C px + 24 -0.207803 5 H s 3 -0.203578 1 C px + 5 0.200916 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.116624D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.768146 6 Cl s 34 -1.641772 6 Cl s + 26 -0.417965 6 Cl s 32 -0.194453 6 Cl py + 4 -0.184282 1 C py 36 0.180965 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.002547D-01 + MO Center= 2.6D-01, -9.9D-01, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.799505 6 Cl px 35 -0.724818 6 Cl px + 33 -0.646106 6 Cl pz 37 0.586843 6 Cl pz + 7 -0.465608 1 C px 9 0.408735 1 C pz + 3 0.332807 1 C px 21 0.320320 4 H s + 5 -0.276595 1 C pz 27 -0.232968 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.177737D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725609 6 Cl pz 37 -0.675117 6 Cl pz + 32 0.665280 6 Cl py 31 0.634176 6 Cl px + 36 -0.616037 6 Cl py 35 -0.590088 6 Cl px + 9 -0.228602 1 C pz 29 -0.210178 6 Cl pz + 28 -0.192778 6 Cl py 8 -0.184395 1 C py + + Vector 26 Occ=0.000000D+00 E= 8.841024D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.964710 6 Cl py 36 -0.937302 6 Cl py + 33 -0.529868 6 Cl pz 37 0.511341 6 Cl pz + 31 -0.388079 6 Cl px 35 0.377796 6 Cl px + 28 -0.276885 6 Cl py 30 0.228417 6 Cl s + 34 -0.227938 6 Cl s 4 -0.212635 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.326105D-01 + MO Center= -1.4D-01, -1.4D-01, -1.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.871240 1 C px 9 -0.837280 1 C pz + 35 -0.556916 6 Cl px 3 -0.524871 1 C px + 5 0.527482 1 C pz 31 0.520500 6 Cl px + 37 0.466576 6 Cl pz 21 -0.455317 4 H s + 33 -0.449534 6 Cl pz 6 0.240866 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.002539D+00 + MO Center= -3.8D-01, 7.3D-01, -6.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.739693 1 C pz 4 0.630549 1 C py + 8 -0.612117 1 C py 7 0.598122 1 C px + 5 -0.512110 1 C pz 3 -0.506710 1 C px + 34 -0.490178 6 Cl s 23 0.419504 5 H s + 30 0.373606 6 Cl s 19 0.316367 3 H s + + + center of mass + -------------- + x = 0.67775013 y = 0.73596754 z = 1.47568131 + + moments of inertia (a.u.) + ------------------ + 1578.188314972506 0.001359197620 -64.109647471390 + 0.001359197620 222.958238588597 -253.104479359607 + -64.109647471390 -253.104479359607 1428.711800238858 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.33 1.99 0.40 1.28 1.21 1.46 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.32 + 4 H 1 0.66 0.46 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.182224 0.000000 21.393494 + 1 0 1 0 -4.351535 0.000000 25.253212 + 1 0 0 1 -5.458083 0.000000 46.349211 + + 2 2 0 0 -20.586939 0.000000 36.973729 + 2 1 1 0 -5.831954 0.000000 14.576826 + 2 1 0 1 -3.625643 0.000000 65.491812 + 2 0 2 0 -80.231013 0.000000 686.616102 + 2 0 1 1 -23.752692 0.000000 151.946375 + 2 0 0 2 -31.630318 0.000000 166.417470 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.558453 0.961158 -1.056379 0.024112 -0.056131 0.010813 + 2 F 1.053685 7.522240 3.517245 0.001191 0.005398 0.003813 + 3 H -0.037378 2.934563 0.389119 0.025052 0.080702 0.035938 + 4 H 0.750729 0.974313 -2.678398 0.000604 0.016214 -0.023345 + 5 H -2.667036 0.374457 -1.904174 -0.064755 -0.011097 -0.049250 + 6 Cl 1.012631 -3.088072 1.483866 0.013796 -0.035086 0.022030 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51951588901125 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.65292368 0.91114665 -1.16052226 2.000 + 2 1.59958659 8.66185019 4.16549819 1.720 + 3 0.20112852 3.34147507 0.59139498 1.300 + 4 0.77009509 1.01471737 -2.71641965 1.300 + 5 -3.01556771 -0.03111721 -2.31222260 1.300 + 6 1.54938412 -4.08305603 1.73803846 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 21, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 143 + molecular surface = 142.404 angstrom**2 + molecular volume = 85.697 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 401.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 401.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3756726678 6.78D-02 2.68D-02 401.3 + 2 -595.3760969375 5.35D-03 2.99D-03 401.4 + 3 -595.3761036411 6.36D-04 4.09D-04 401.6 + 4 -595.3761037314 1.02D-04 6.26D-05 401.8 + 5 -595.3761037358 1.69D-05 9.81D-06 402.1 + 6 -595.3761037370 2.88D-06 1.55D-06 402.2 + 7 -595.3761037325 5.22D-07 2.51D-07 402.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3761037325 + (electrostatic) solvation energy = 595.3761037325 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.376103732538 + One-electron energy = -943.119246149134 + Two-electron energy = 290.281552202126 + Nuclear repulsion energy = 51.529065913350 + COSMO energy = 5.932524301121 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9938 + 2 -25.7449 + 3 -11.3983 + 4 -10.3825 + 5 -7.8455 + 6 -7.8452 + 7 -7.8451 + 8 -1.1926 + 9 -0.9572 + 10 -0.9262 + 11 -0.5801 + 12 -0.5330 + 13 -0.3776 + 14 -0.3765 + 15 -0.3751 + 16 -0.3015 + 17 -0.3015 + 18 -0.3013 + 19 -0.0275 + 20 0.0723 + 21 0.1807 + 22 0.2802 + 23 0.7107 + 24 0.8257 + 25 0.8375 + 26 0.8551 + 27 0.9088 + 28 0.9946 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192618D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843334 2 F s 10 -0.254356 2 F s + 11 0.224307 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.571560D-01 + MO Center= 7.8D-01, -2.1D+00, 8.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.549623 6 Cl s 34 0.548916 6 Cl s + 26 -0.457674 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.262265D-01 + MO Center= -1.5D-01, 4.2D-01, -8.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.625317 1 C s 2 0.230755 1 C s + 1 -0.205931 1 C s 21 0.188987 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.800698D-01 + MO Center= -5.9D-01, 3.8D-01, -8.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.362894 1 C px 7 0.317555 1 C px + 6 -0.223313 1 C s 21 0.215916 4 H s + 24 -0.197077 5 H s 5 -0.173596 1 C pz + 22 0.173650 4 H s 23 -0.172490 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.330445D-01 + MO Center= -2.8D-01, 8.4D-01, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.306522 1 C pz 5 0.294300 1 C pz + 20 0.247713 3 H s 8 0.242921 1 C py + 4 0.209661 1 C py 19 0.189596 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.776035D-01 + MO Center= 8.2D-01, -2.2D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511383 6 Cl px 31 0.496205 6 Cl px + 27 -0.236232 6 Cl px 37 -0.190614 6 Cl pz + 36 0.185655 6 Cl py 33 -0.184043 6 Cl pz + 32 0.178735 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.765495D-01 + MO Center= 8.2D-01, -2.2D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.518893 6 Cl pz 33 0.503854 6 Cl pz + 29 -0.239866 6 Cl pz 36 0.220473 6 Cl py + 32 0.216908 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-3.750619D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.492448 6 Cl py 32 0.469433 6 Cl py + 35 -0.237768 6 Cl px 31 -0.227238 6 Cl px + 28 -0.224543 6 Cl py 37 -0.155362 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.015451D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.495133 2 F px 12 0.382449 2 F px + 17 -0.314004 2 F py 18 0.285623 2 F pz + 13 -0.242546 2 F py 14 0.220618 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.015435D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.470555 2 F pz 16 -0.401951 2 F px + 14 0.363465 2 F pz 12 -0.310476 2 F px + 17 -0.205787 2 F py 13 -0.158957 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.012674D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.533144 2 F py 13 0.411596 2 F py + 18 0.349670 2 F pz 14 0.269945 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.752734D-02 + MO Center= -3.0D-01, 4.1D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.415503 1 C s 8 -0.411924 1 C py + 9 0.333343 1 C pz 20 -0.304434 3 H s + 4 -0.268420 1 C py 24 -0.239521 5 H s + 5 0.229925 1 C pz 7 0.152314 1 C px + + Vector 20 Occ=0.000000D+00 E= 7.229412D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.735551 3 H s 6 -0.612568 1 C s + 24 0.470342 5 H s 8 -0.461685 1 C py + 4 -0.251197 1 C py 7 0.251903 1 C px + 19 0.189069 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.806769D-01 + MO Center= -9.5D-01, 4.4D-01, -7.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.037962 5 H s 20 -0.591610 3 H s + 7 0.559819 1 C px 9 0.476814 1 C pz + 8 0.428034 1 C py 6 -0.342368 1 C s + 3 0.249945 1 C px 5 0.203696 1 C pz + 4 0.197558 1 C py 23 0.155150 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.801798D-01 + MO Center= 3.8D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.865446 4 H s 6 -1.160441 1 C s + 7 -0.746463 1 C px 9 0.745925 1 C pz + 3 -0.212775 1 C px 5 0.195527 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.107138D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.724494 6 Cl s 34 -1.582535 6 Cl s + 26 -0.413759 6 Cl s 4 -0.287577 1 C py + 5 0.180939 1 C pz 8 0.157051 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.257162D-01 + MO Center= 6.2D-01, -1.7D+00, 6.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.804223 6 Cl py 36 -0.710607 6 Cl py + 33 -0.573182 6 Cl pz 37 0.509241 6 Cl pz + 30 -0.493787 6 Cl s 34 0.476811 6 Cl s + 4 -0.417883 1 C py 8 0.287608 1 C py + 31 -0.247249 6 Cl px 7 -0.243540 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.374788D-01 + MO Center= 4.2D-01, -1.3D+00, 4.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.789094 6 Cl px 35 -0.722267 6 Cl px + 33 -0.608157 6 Cl pz 9 0.564300 1 C pz + 37 0.561364 6 Cl pz 7 -0.477829 1 C px + 5 -0.405201 1 C pz 21 0.315031 4 H s + 3 0.296698 1 C px 27 -0.229901 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.551487D-01 + MO Center= 7.8D-01, -2.1D+00, 8.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.727350 6 Cl px 32 0.709186 6 Cl py + 33 0.678216 6 Cl pz 35 -0.676985 6 Cl px + 36 -0.659663 6 Cl py 37 -0.631163 6 Cl pz + 27 -0.210913 6 Cl px 28 -0.205672 6 Cl py + 29 -0.196665 6 Cl pz 9 -0.153087 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.088416D-01 + MO Center= -3.3D-02, -4.1D-01, -1.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.863374 1 C pz 7 -0.755767 1 C px + 5 -0.563345 1 C pz 31 -0.507037 6 Cl px + 33 0.508097 6 Cl pz 35 0.491737 6 Cl px + 37 -0.489309 6 Cl pz 3 0.464732 1 C px + 21 0.451804 4 H s 6 -0.239017 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.945664D-01 + MO Center= -3.8D-01, 6.5D-01, -4.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.943764 3 H s 24 0.897091 5 H s + 7 0.881122 1 C px 8 0.861261 1 C py + 9 0.646786 1 C pz 4 -0.588431 1 C py + 3 -0.568417 1 C px 19 0.487120 3 H s + 5 -0.447112 1 C pz 23 -0.368844 5 H s + + + center of mass + -------------- + x = 1.08238232 y = 0.53737947 z = 1.76134939 + + moments of inertia (a.u.) + ------------------ + 2261.301061559564 3.698604262945 -103.359018420443 + 3.698604262945 317.236582352220 -358.619686571599 + -103.359018420443 -358.619686571599 2077.363425023060 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.24 1.99 0.41 1.14 1.28 1.42 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.65 0.45 0.20 + 5 H 1 0.60 0.27 0.33 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.637796 0.000000 34.773923 + 1 0 1 0 -3.508403 0.000000 18.336654 + 1 0 0 1 -7.049729 0.000000 55.635757 + + 2 2 0 0 -22.770761 0.000000 76.123148 + 2 1 1 0 -7.404350 0.000000 15.130513 + 2 1 0 1 -6.879288 0.000000 115.292895 + 2 0 2 0 -106.370859 0.000000 975.838934 + 2 0 1 1 -29.631348 0.000000 197.034896 + 2 0 0 2 -37.235740 0.000000 228.671526 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.652924 0.911147 -1.160522 0.034815 -0.066331 0.024036 + 2 F 1.599587 8.661850 4.165498 0.000219 0.000799 0.000539 + 3 H 0.201129 3.341475 0.591395 0.033531 0.085031 0.039698 + 4 H 0.770095 1.014717 -2.716420 0.005955 0.019405 -0.020679 + 5 H -3.015568 -0.031117 -2.312223 -0.079763 -0.023837 -0.057311 + 6 Cl 1.549384 -4.083056 1.738038 0.005243 -0.015066 0.013718 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37610373253767 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.62552484 0.85092556 -1.24013740 2.000 + 2 1.94020452 9.87956080 4.94138846 1.720 + 3 0.35138939 3.73042980 0.91275160 1.300 + 4 0.76741515 0.97901109 -2.72842160 1.300 + 5 -3.32509929 -0.06474327 -2.79867787 1.300 + 6 2.00968860 -4.99568515 2.46368333 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.995 angstrom**2 + molecular volume = 91.803 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 402.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 402.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2673979561 3.76D-02 1.50D-02 402.6 + 2 -595.2675641746 3.61D-03 1.62D-03 402.7 + 3 -595.2675688440 1.01D-03 6.13D-04 402.9 + 4 -595.2675692436 3.69D-04 2.69D-04 403.2 + 5 -595.2675693059 1.56D-04 1.21D-04 403.5 + 6 -595.2675693172 7.02D-05 5.50D-05 403.7 + 7 -595.2675693205 3.22D-05 2.53D-05 403.9 + 8 -595.2675693194 1.48D-05 1.16D-05 404.2 + 9 -595.2675692952 6.82D-06 5.35D-06 404.3 + 10 -595.2675693149 3.15D-06 2.46D-06 404.5 + 11 -595.2675692864 1.45D-06 1.15D-06 404.7 + 12 -595.2675692880 6.73D-07 5.36D-07 404.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2675692880 + (electrostatic) solvation energy = 595.2675692880 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.267569287981 + One-electron energy = -928.961270802533 + Two-electron energy = 283.422786347822 + Nuclear repulsion energy = 44.248243440454 + COSMO energy = 6.022671726276 + + Time for solution = 2.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9809 + 2 -25.7462 + 3 -11.3852 + 4 -10.3703 + 5 -7.8332 + 6 -7.8332 + 7 -7.8332 + 8 -1.1942 + 9 -0.9484 + 10 -0.9073 + 11 -0.5428 + 12 -0.4628 + 13 -0.3706 + 14 -0.3705 + 15 -0.3697 + 16 -0.3031 + 17 -0.3031 + 18 -0.3031 + 19 -0.0540 + 20 0.0384 + 21 0.1126 + 22 0.3079 + 23 0.7232 + 24 0.8325 + 25 0.8596 + 26 0.8641 + 27 0.8913 + 28 0.9758 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.194221D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.484154D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564317 6 Cl s 30 0.554975 6 Cl s + 26 -0.465226 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.072774D-01 + MO Center= -1.0D-01, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619600 1 C s 2 0.239099 1 C s + 21 0.217822 4 H s 1 -0.207498 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.428232D-01 + MO Center= -5.7D-01, 4.3D-01, -7.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.346090 1 C s 3 0.329673 1 C px + 7 0.287965 1 C px 5 -0.235485 1 C pz + 21 0.218906 4 H s 24 -0.192894 5 H s + 9 -0.182807 1 C pz 22 0.171803 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.627935D-01 + MO Center= -4.2D-01, 7.6D-01, -4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304854 1 C pz 20 0.272208 3 H s + 5 0.259429 1 C pz 8 0.223874 1 C py + 24 -0.217960 5 H s 7 0.187197 1 C px + 4 0.177141 1 C py 19 0.158643 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.705822D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.441103 6 Cl pz 33 0.418945 6 Cl pz + 35 -0.379650 6 Cl px 31 -0.361000 6 Cl px + 29 -0.200390 6 Cl pz 27 0.172629 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.704640D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.354854 6 Cl px 36 0.346775 6 Cl py + 31 0.337379 6 Cl px 32 0.329766 6 Cl py + 37 0.303855 6 Cl pz 33 0.288898 6 Cl pz + 27 -0.161338 6 Cl px 28 -0.157691 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-3.696856D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.466568 6 Cl py 32 0.442141 6 Cl py + 35 -0.261499 6 Cl px 31 -0.248098 6 Cl px + 37 -0.227318 6 Cl pz 33 -0.214936 6 Cl pz + 28 -0.211597 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.031071D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.424027 2 F px 18 0.394557 2 F pz + 12 0.327408 2 F px 14 0.304653 2 F pz + 17 -0.299980 2 F py 13 -0.231629 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.031068D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.485674 2 F px 18 -0.409542 2 F pz + 12 0.375009 2 F px 14 -0.316224 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.030916D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.560007 2 F py 13 0.432385 2 F py + 18 0.319468 2 F pz 14 0.246661 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.396720D-02 + MO Center= -3.6D-01, 9.1D-01, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.530722 3 H s 6 -0.446416 1 C s + 24 0.362424 5 H s 9 -0.256688 1 C pz + 8 0.230803 1 C py 19 0.204117 3 H s + 5 -0.200810 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.841374D-02 + MO Center= -2.9D-01, 7.7D-01, -4.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.597270 1 C py 20 -0.458419 3 H s + 4 0.358628 1 C py 7 -0.246453 1 C px + 24 -0.218534 5 H s 6 0.214179 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.126178D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.828513 5 H s 7 0.477568 1 C px + 9 0.400818 1 C pz 20 -0.398872 3 H s + 3 0.267881 1 C px 8 0.269008 1 C py + 6 -0.249720 1 C s 5 0.215612 1 C pz + 23 0.187188 5 H s 4 0.160221 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.078981D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.982103 4 H s 6 -1.289062 1 C s + 9 0.782050 1 C pz 7 -0.748165 1 C px + 3 -0.200569 1 C px 5 0.189852 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.232398D-01 + MO Center= 9.9D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.818369 6 Cl s 34 -1.675381 6 Cl s + 26 -0.434594 6 Cl s 4 -0.165743 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.325232D-01 + MO Center= 7.7D-01, -2.0D+00, 8.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.829271 6 Cl py 36 -0.753486 6 Cl py + 33 -0.511782 6 Cl pz 37 0.464931 6 Cl pz + 4 -0.430024 1 C py 31 -0.381400 6 Cl px + 35 0.346584 6 Cl px 8 0.326727 1 C py + 5 0.311143 1 C pz 30 -0.294903 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.596370D-01 + MO Center= 8.3D-01, -2.1D+00, 1.0D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.848611 6 Cl px 35 -0.786534 6 Cl px + 33 -0.762698 6 Cl pz 37 0.707037 6 Cl pz + 7 -0.400708 1 C px 9 0.376904 1 C pz + 3 0.251837 1 C px 27 -0.246443 6 Cl px + 21 0.239709 4 H s 5 -0.222995 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.641340D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756551 6 Cl py 33 0.719404 6 Cl pz + 36 -0.703034 6 Cl py 31 0.677447 6 Cl px + 37 -0.668491 6 Cl pz 35 -0.629505 6 Cl px + 28 -0.219532 6 Cl py 29 -0.208756 6 Cl pz + 27 -0.196581 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.913271D-01 + MO Center= -1.6D-01, -8.7D-02, -2.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.909853 1 C px 9 -0.886982 1 C pz + 3 -0.554063 1 C px 21 -0.539924 4 H s + 5 0.527120 1 C pz 31 0.422780 6 Cl px + 35 -0.398894 6 Cl px 6 0.355153 1 C s + 33 -0.276344 6 Cl pz 22 -0.267161 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.757903D-01 + MO Center= 4.0D-02, -3.9D-01, -1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.760433 1 C py 8 -0.701844 1 C py + 32 0.519111 6 Cl py 36 -0.513974 6 Cl py + 7 0.399363 1 C px 3 -0.391710 1 C px + 5 -0.351970 1 C pz 33 -0.340649 6 Cl pz + 37 0.337174 6 Cl pz 9 0.330462 1 C pz + + + center of mass + -------------- + x = 1.41189158 y = 0.40432438 z = 2.32637856 + + moments of inertia (a.u.) + ------------------ + 3076.923848417210 30.387187882676 -145.576503979405 + 30.387187882676 429.231424216257 -420.454471216084 + -145.576503979405 -420.454471216084 2831.249952829514 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.54 0.15 0.38 + 4 H 1 0.65 0.47 0.17 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.488237 0.000000 45.667103 + 1 0 1 0 -3.194319 0.000000 13.739651 + 1 0 0 1 -8.740442 0.000000 74.299940 + + 2 2 0 0 -25.308856 0.000000 116.656336 + 2 1 1 0 -8.225101 0.000000 0.922970 + 2 1 0 1 -11.323526 0.000000 182.643956 + 2 0 2 0 -136.411098 0.000000 1321.941493 + 2 0 1 1 -35.834759 0.000000 224.719771 + 2 0 0 2 -46.446883 0.000000 348.279026 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.625525 0.850926 -1.240137 0.275203 -0.024898 -0.210858 + 2 F 1.940205 9.879561 4.941388 0.000038 0.000109 0.000102 + 3 H 0.351389 3.730430 0.912752 0.023965 0.069536 0.035610 + 4 H 0.767415 0.979011 -2.728422 -0.224309 -0.025724 0.230839 + 5 H -3.325099 -0.064743 -2.798678 -0.075703 -0.017372 -0.056918 + 6 Cl 2.009689 -4.995685 2.463683 0.000806 -0.001650 0.001227 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26756928798147 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60763614 0.80859493 -1.25757868 2.000 + 2 2.33927301 11.11313436 5.74612487 1.720 + 3 0.49109974 4.16337419 1.19432227 1.300 + 4 0.71062961 1.02752379 -2.82485142 1.300 + 5 -3.66332501 -0.18181233 -3.33777735 1.300 + 6 2.39550524 -5.90980170 3.12623845 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.390 angstrom**2 + molecular volume = 96.547 angstrom**3 + G(cav/disp) = 1.667 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 405.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 405.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1693045717 1.83D-02 5.53D-03 405.0 + 2 -595.1693805409 6.55D-04 4.14D-04 405.2 + 3 -595.1693807293 1.51D-04 1.19D-04 405.5 + 4 -595.1693807505 6.90D-05 3.71D-05 405.9 + 5 -595.1693807494 2.90D-05 2.42D-05 406.1 + 6 -595.1693807520 1.03D-05 7.86D-06 406.3 + 7 -595.1693807663 4.91D-06 2.50D-06 406.5 + 8 -595.1693807447 1.92D-06 1.60D-06 406.7 + 9 -595.1693807451 7.52D-07 5.30D-07 406.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1693807451 + (electrostatic) solvation energy = 595.1693807451 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.169380745087 + One-electron energy = -918.366615811777 + Two-electron energy = 278.290708888049 + Nuclear repulsion energy = 38.809569295190 + COSMO energy = 6.096956883451 + + Time for solution = 1.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3642 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8892 + 11 -0.5092 + 12 -0.3993 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0875 + 20 0.0377 + 21 0.0587 + 22 0.3024 + 23 0.7297 + 24 0.8597 + 25 0.8666 + 26 0.8668 + 27 0.9034 + 28 0.9487 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192986D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461840D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565238 6 Cl s 30 0.554646 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892304D-01 + MO Center= -6.7D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602826 1 C s 2 0.240270 1 C s + 21 0.227470 4 H s 1 -0.205271 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.091583D-01 + MO Center= -4.8D-01, 4.6D-01, -6.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.454398 1 C s 5 0.294950 1 C pz + 3 -0.278345 1 C px 9 0.244698 1 C pz + 7 -0.240431 1 C px 21 -0.218402 4 H s + 22 -0.201344 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.993286D-01 + MO Center= -6.5D-01, 6.1D-01, -7.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.332253 5 H s 9 -0.280201 1 C pz + 20 -0.259456 3 H s 7 -0.242572 1 C px + 5 -0.212159 1 C pz 8 -0.210379 1 C py + 3 -0.178824 1 C px 23 0.166582 5 H s + 4 -0.152571 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683086D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.482039 6 Cl px 31 0.457089 6 Cl px + 37 -0.321067 6 Cl pz 33 -0.304482 6 Cl pz + 27 -0.218713 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682984D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.428731 6 Cl pz 33 0.406504 6 Cl pz + 35 0.316356 6 Cl px 31 0.299961 6 Cl px + 36 0.235597 6 Cl py 32 0.223534 6 Cl py + 29 -0.194513 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682795D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.528995 6 Cl py 32 0.501304 6 Cl py + 28 -0.239902 6 Cl py 37 -0.229211 6 Cl pz + 33 -0.217110 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018775D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495390 2 F py 18 0.384580 2 F pz + 13 0.382495 2 F py 14 0.296938 2 F pz + 16 0.179340 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018701D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523559 2 F pz 14 0.404252 2 F pz + 17 -0.334574 2 F py 13 -0.258332 2 F py + 16 -0.198537 2 F px 12 -0.153295 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018699D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.594888 2 F px 12 0.459326 2 F px + 17 -0.261004 2 F py 13 -0.201527 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.748237D-02 + MO Center= -3.5D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597934 3 H s 24 0.394209 5 H s + 6 -0.330613 1 C s 19 0.251872 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.769372D-02 + MO Center= -2.6D-01, 6.1D-01, -5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.654137 1 C py 4 0.396632 1 C py + 20 -0.314852 3 H s 7 -0.201646 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.869046D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.663587 5 H s 7 0.454568 1 C px + 9 0.364979 1 C pz 3 0.290762 1 C px + 20 -0.291520 3 H s 5 0.226337 1 C pz + 23 0.194908 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.023938D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.955621 4 H s 6 -1.268287 1 C s + 9 0.810939 1 C pz 7 -0.683531 1 C px + 5 0.211829 1 C pz 3 -0.192047 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296530D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858521 6 Cl s 34 -1.713970 6 Cl s + 26 -0.443709 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.596746D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932963 6 Cl py 36 -0.863496 6 Cl py + 33 -0.580503 6 Cl pz 37 0.537269 6 Cl pz + 31 -0.446080 6 Cl px 35 0.412874 6 Cl px + 28 -0.271071 6 Cl py 4 -0.256533 1 C py + 8 0.205987 1 C py 9 -0.206524 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.665994D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.943567 6 Cl px 35 -0.876541 6 Cl px + 33 -0.810618 6 Cl pz 37 0.753034 6 Cl pz + 27 -0.273833 6 Cl px 29 0.235250 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668034D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769356 6 Cl py 33 0.727207 6 Cl pz + 36 -0.714778 6 Cl py 37 -0.675617 6 Cl pz + 31 0.661657 6 Cl px 35 -0.614718 6 Cl px + 28 -0.223268 6 Cl py 29 -0.211037 6 Cl pz + 27 -0.192014 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.034005D-01 + MO Center= -3.7D-01, 3.4D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.983153 1 C pz 7 0.928560 1 C px + 21 -0.593879 4 H s 3 -0.590213 1 C px + 5 0.579343 1 C pz 6 0.398238 1 C s + 22 -0.270835 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.487205D-01 + MO Center= -1.7D-01, 8.5D-02, -4.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.898191 1 C py 8 -0.775284 1 C py + 3 -0.447815 1 C px 7 0.431859 1 C px + 5 -0.310977 1 C pz 32 0.275016 6 Cl py + 36 -0.265563 6 Cl py 9 0.253146 1 C pz + 33 -0.188969 6 Cl pz 37 0.182454 6 Cl pz + + + center of mass + -------------- + x = 1.71672375 y = 0.27864939 z = 2.87560414 + + moments of inertia (a.u.) + ------------------ + 4026.951339486292 36.588664323158 -196.730760151936 + 36.588664323158 558.258394029028 -502.338195144680 + -196.730760151936 -502.338195144680 3708.717190851709 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.34 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.106176 0.000000 55.669634 + 1 0 1 0 -2.808019 0.000000 9.412236 + 1 0 0 1 -9.986989 0.000000 92.347399 + + 2 2 0 0 -28.604193 0.000000 163.184808 + 2 1 1 0 -10.276972 0.000000 -6.205569 + 2 1 0 1 -16.935036 0.000000 263.678816 + 2 0 2 0 -168.860176 0.000000 1727.599152 + 2 0 1 1 -43.137332 0.000000 257.209909 + 2 0 0 2 -57.864172 0.000000 493.344770 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.607636 0.808595 -1.257579 0.054860 -0.045057 0.025890 + 2 F 2.339273 11.113134 5.746125 0.000027 0.000060 0.000066 + 3 H 0.491100 4.163374 1.194322 0.014201 0.049284 0.024759 + 4 H 0.710630 1.027524 -2.824851 -0.007085 0.009472 -0.001388 + 5 H -3.663325 -0.181812 -3.337777 -0.062032 -0.013466 -0.049642 + 6 Cl 2.395505 -5.909802 3.126238 0.000029 -0.000294 0.000316 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16938074508676 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58548228 0.75856499 -1.27175323 2.000 + 2 2.69915525 12.55226063 6.47798081 1.720 + 3 0.62129348 4.68984364 1.47007565 1.300 + 4 0.65221017 1.06643014 -2.93259460 1.300 + 5 -3.99003892 -0.34584652 -3.85501428 1.300 + 6 2.63166633 -6.82453003 3.47624291 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.023 angstrom**2 + molecular volume = 100.098 angstrom**3 + G(cav/disp) = 1.700 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 407.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 407.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0978088499 1.29D-02 5.50D-03 407.1 + 2 -595.0978417526 6.96D-04 5.49D-04 407.3 + 3 -595.0978422226 4.16D-04 3.84D-04 407.6 + 4 -595.0978425082 2.87D-04 1.97D-04 408.0 + 5 -595.0978426478 1.32D-04 9.85D-05 408.4 + 6 -595.0978426599 4.18D-05 2.99D-05 408.7 + 7 -595.0978426611 2.19D-05 1.98D-05 409.0 + 8 -595.0978426676 1.49D-05 1.08D-05 409.3 + 9 -595.0978426846 7.25D-06 6.42D-06 409.5 + 10 -595.0978426436 3.96D-06 3.17D-06 409.7 + 11 -595.0978426609 1.78D-06 1.55D-06 409.9 + 12 -595.0978426655 1.31D-06 8.24D-07 410.1 + 13 -595.0978426762 8.30D-07 5.22D-07 410.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0978426762 + (electrostatic) solvation energy = 595.0978426762 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.097842676226 + One-electron energy = -910.228203878018 + Two-electron energy = 274.303965796248 + Nuclear repulsion energy = 34.751243232442 + COSMO energy = 6.075152173102 + + Time for solution = 3.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3551 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4983 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3453 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1103 + 20 0.0203 + 21 0.0379 + 22 0.2968 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9175 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193404D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462637D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782066D-01 + MO Center= -5.9D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599143 1 C s 2 0.246078 1 C s + 21 0.227510 4 H s 1 -0.205716 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.983103D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500863 1 C s 5 0.340544 1 C pz + 9 0.289629 1 C pz 3 -0.237539 1 C px + 21 -0.217675 4 H s 22 -0.213857 4 H s + 7 -0.199107 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684212D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.494251 6 Cl py 32 0.468439 6 Cl py + 37 -0.297880 6 Cl pz 33 -0.282322 6 Cl pz + 28 -0.224168 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684030D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.401545 6 Cl px 37 -0.387412 6 Cl pz + 31 0.380648 6 Cl px 33 -0.367256 6 Cl pz + 27 -0.182149 6 Cl px 29 0.175740 6 Cl pz + 36 -0.167905 6 Cl py 32 -0.159162 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684007D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.414445 6 Cl px 31 0.392882 6 Cl px + 37 0.317343 6 Cl pz 33 0.300830 6 Cl pz + 36 0.258927 6 Cl py 32 0.245463 6 Cl py + 27 -0.188002 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.453304D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.486418 5 H s 7 -0.267602 1 C px + 9 -0.252236 1 C pz 20 -0.191657 3 H s + 23 0.190505 5 H s 3 -0.187070 1 C px + 5 -0.177162 1 C pz 8 -0.168966 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022957D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514901 2 F py 13 0.397560 2 F py + 18 0.368862 2 F pz 14 0.284802 2 F pz + 16 0.155867 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022873D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485407 2 F pz 14 0.374793 2 F pz + 16 -0.365584 2 F px 12 -0.282275 2 F px + 17 -0.237066 2 F py 13 -0.183044 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022872D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517229 2 F px 12 0.399364 2 F px + 17 -0.322725 2 F py 13 -0.249183 2 F py + 18 0.231936 2 F pz 14 0.179083 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.102934D-01 + MO Center= -8.2D-02, 1.9D+00, 2.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.658684 3 H s 24 0.318622 5 H s + 19 0.305168 3 H s 6 -0.176281 1 C s + + Vector 20 Occ=0.000000D+00 E= 2.025684D-02 + MO Center= -9.0D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.553312 5 H s 7 0.369906 1 C px + 9 0.303677 1 C pz 8 0.294959 1 C py + 20 -0.261069 3 H s 3 0.257679 1 C px + 5 0.206134 1 C pz 4 0.199717 1 C py + 23 0.173675 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.789418D-02 + MO Center= -3.3D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.602614 1 C py 4 0.360787 1 C py + 7 -0.332821 1 C px 3 -0.205008 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.967878D-01 + MO Center= 3.4D-01, 5.6D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.896749 4 H s 6 -1.214289 1 C s + 9 0.822913 1 C pz 7 -0.618253 1 C px + 5 0.229993 1 C pz 3 -0.180124 1 C px + 8 -0.159415 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299795D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861679 6 Cl s 34 -1.716977 6 Cl s + 26 -0.444433 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.658136D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993262 6 Cl py 36 -0.922335 6 Cl py + 33 -0.600090 6 Cl pz 37 0.557238 6 Cl pz + 31 -0.438106 6 Cl px 35 0.406824 6 Cl px + 28 -0.288293 6 Cl py 29 0.174175 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.667050D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.915070 6 Cl px 35 -0.850096 6 Cl px + 33 -0.842946 6 Cl pz 37 0.783093 6 Cl pz + 27 -0.265561 6 Cl px 29 0.244630 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667179D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740668 6 Cl py 31 0.725836 6 Cl px + 33 0.695541 6 Cl pz 36 -0.688082 6 Cl py + 35 -0.674303 6 Cl px 37 -0.646159 6 Cl pz + 28 -0.214948 6 Cl py 27 -0.210643 6 Cl px + 29 -0.201851 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.174850D-01 + MO Center= -4.3D-01, 3.8D-01, -4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.072236 1 C pz 7 -0.806207 1 C px + 5 -0.694657 1 C pz 21 0.541377 4 H s + 3 0.525657 1 C px 6 -0.340221 1 C s + 22 0.270243 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228363D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.845391 1 C py 8 -0.711661 1 C py + 19 0.684513 3 H s 20 -0.472815 3 H s + 5 0.209177 1 C pz 7 -0.202304 1 C px + 21 0.187288 4 H s + + + center of mass + -------------- + x = 1.93565724 y = 0.20846926 z = 3.24697713 + + moments of inertia (a.u.) + ------------------ + 5187.058100691865 12.501974500986 -241.915235422850 + 12.501974500986 680.775930638120 -662.095522930897 + -241.915235422850 -662.095522930897 4792.438581560327 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.22 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.625737 0.000000 62.801296 + 1 0 1 0 -1.840828 0.000000 6.915152 + 1 0 0 1 -9.892572 0.000000 104.449904 + + 2 2 0 0 -34.760386 0.000000 202.093833 + 2 1 1 0 -13.473305 0.000000 1.930930 + 2 1 0 1 -25.131195 0.000000 331.736848 + 2 0 2 0 -206.992105 0.000000 2236.498836 + 2 0 1 1 -52.881922 0.000000 327.828436 + 2 0 0 2 -70.841461 0.000000 618.437126 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.585482 0.758565 -1.271753 0.045937 -0.009195 0.039482 + 2 F 2.699155 12.552261 6.477981 0.000025 0.000067 0.000062 + 3 H 0.621293 4.689844 1.470076 0.003833 0.016851 0.007771 + 4 H 0.652210 1.066430 -2.932595 0.002399 0.005571 -0.006142 + 5 H -3.990039 -0.345847 -3.855014 -0.052213 -0.013195 -0.041250 + 6 Cl 2.631666 -6.824530 3.476243 0.000018 -0.000099 0.000077 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09784267622570 + neb: sum0a,sum0b,sum0,sum0_old= 0.26745811898394267 0.41762091620748809 0.41762091620748809 0.26745811898394267 1 F 5.0000000000000010E-002 + neb: ||,= 0.20049710201116394 0.99218701218658456 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.99218701218658456 0.41762091620748809 0.26745811898394267 + neb: ||,= 5.1716353214814235E-002 0.26745811898394267 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.48156154 1.02879463 -0.72030576 2.000 + 2 -0.00924963 4.38684030 1.56677057 1.720 + 3 0.24269038 2.10798782 0.55488562 1.300 + 4 0.51073052 0.98155967 -2.33189625 1.300 + 5 -2.24271532 0.77519317 -0.24620555 1.300 + 6 0.64927701 -1.48553063 0.72779388 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 89.687 angstrom**2 + molecular volume = 55.567 angstrom**3 + G(cav/disp) = 1.308 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 410.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 410.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5049970254 1.33D-01 3.38D-02 410.9 + 2 -595.5057364867 6.80D-03 3.26D-03 411.0 + 3 -595.5057428100 6.09D-04 4.56D-04 411.2 + 4 -595.5057428908 1.02D-04 7.64D-05 411.4 + 5 -595.5057428931 1.71D-05 1.27D-05 411.6 + 6 -595.5057428983 2.85D-06 2.13D-06 411.8 + 7 -595.5057428909 4.82D-07 3.44D-07 411.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5057428909 + (electrostatic) solvation energy = 595.5057428909 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.505742890910 + One-electron energy = -1046.671567079426 + Two-electron energy = 341.191238112644 + Nuclear repulsion energy = 103.030278730360 + COSMO energy = 6.944307345511 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0516 + 2 -25.8273 + 3 -11.1015 + 4 -10.4542 + 5 -7.9187 + 6 -7.9135 + 7 -7.9134 + 8 -1.2796 + 9 -1.1691 + 10 -0.8694 + 11 -0.6595 + 12 -0.6240 + 13 -0.5030 + 14 -0.4231 + 15 -0.4140 + 16 -0.3685 + 17 -0.3657 + 18 -0.2885 + 19 0.2933 + 20 0.3362 + 21 0.3857 + 22 0.5112 + 23 0.7666 + 24 0.8271 + 25 0.8357 + 26 0.8795 + 27 0.9398 + 28 1.0316 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.279589D+00 + MO Center= -1.7D-03, 2.2D+00, 7.8D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.787864 2 F s 10 -0.244189 2 F s + 11 0.223281 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.169136D+00 + MO Center= 1.0D-01, -1.6D-01, 1.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.452862 6 Cl s 6 0.425735 1 C s + 26 -0.360443 6 Cl s 34 0.286700 6 Cl s + 15 -0.157277 2 F s + + Vector 10 Occ=2.000000D+00 E=-8.694484D-01 + MO Center= -5.8D-04, 2.6D-02, -6.5D-04, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.571289 1 C s 34 -0.470539 6 Cl s + 30 -0.365482 6 Cl s 26 0.296644 6 Cl s + 1 -0.168050 1 C s 2 0.157963 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.594987D-01 + MO Center= -1.9D-01, 3.7D-01, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.278259 1 C px 5 -0.239123 1 C pz + 7 0.231681 1 C px 21 0.222395 4 H s + 9 -0.204351 1 C pz 23 -0.192872 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.240185D-01 + MO Center= -1.4D-01, 6.1D-01, -3.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.216272 1 C pz 19 0.209666 3 H s + 3 0.192317 1 C px 4 0.189432 1 C py + 9 0.182376 1 C pz 7 0.163245 1 C px + 8 0.157399 1 C py 15 -0.153663 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.029621D-01 + MO Center= 1.1D-01, -1.5D-01, 1.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.409815 6 Cl py 36 0.255214 6 Cl py + 34 -0.225990 6 Cl s 4 -0.215250 1 C py + 33 -0.213834 6 Cl pz 8 -0.192237 1 C py + 28 -0.190270 6 Cl py 31 -0.155892 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.231031D-01 + MO Center= 2.5D-01, -1.1D-01, 4.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.442478 6 Cl pz 37 0.407864 6 Cl pz + 32 0.250471 6 Cl py 36 0.248241 6 Cl py + 17 0.214633 2 F py 29 -0.204446 6 Cl pz + 13 0.180548 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.139837D-01 + MO Center= 2.4D-01, -5.7D-01, 3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.511682 6 Cl px 35 0.487310 6 Cl px + 27 -0.236312 6 Cl px 33 -0.235774 6 Cl pz + 37 -0.227400 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.684614D-01 + MO Center= -5.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.428891 2 F pz 16 -0.385229 2 F px + 14 0.339606 2 F pz 12 -0.305594 2 F px + 17 -0.274560 2 F py 13 -0.218409 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.657328D-01 + MO Center= -8.4D-04, 2.2D+00, 8.0D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.495722 2 F px 12 0.396538 2 F px + 18 0.339771 2 F pz 20 0.288698 3 H s + 14 0.265253 2 F pz 6 -0.178890 1 C s + 17 -0.165366 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.884914D-01 + MO Center= 3.8D-03, 1.4D+00, 4.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.445748 2 F py 6 0.362195 1 C s + 13 0.349040 2 F py 18 0.279118 2 F pz + 36 -0.248634 6 Cl py 9 0.241251 1 C pz + 32 -0.224275 6 Cl py 4 0.219719 1 C py + 14 0.218337 2 F pz 8 0.212392 1 C py + + Vector 19 Occ=0.000000D+00 E= 2.933111D-01 + MO Center= -4.0D-02, -7.2D-02, -8.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.024022 1 C s 34 -1.143777 6 Cl s + 8 -1.049323 1 C py 36 -1.002470 6 Cl py + 37 0.631120 6 Cl pz 24 -0.593063 5 H s + 22 -0.485775 4 H s 35 0.477878 6 Cl px + 9 0.387420 1 C pz 4 -0.272896 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.362097D-01 + MO Center= -3.5D-01, 4.5D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.664411 1 C s 22 -1.334163 4 H s + 24 -1.274468 5 H s 9 -0.682434 1 C pz + 7 -0.484079 1 C px 36 0.334550 6 Cl py + 8 0.320580 1 C py 30 0.265390 6 Cl s + 34 0.215197 6 Cl s 5 -0.159467 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.857261D-01 + MO Center= -5.3D-01, 3.9D-01, -7.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.032113 5 H s 22 1.944229 4 H s + 7 -1.526919 1 C px 9 1.202569 1 C pz + 3 -0.208506 1 C px 6 0.204612 1 C s + 20 -0.203882 3 H s 5 0.154376 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.112382D-01 + MO Center= 1.8D-01, 7.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.790516 3 H s 6 -1.685502 1 C s + 9 -1.211516 1 C pz 8 -0.874008 1 C py + 7 -0.810088 1 C px 34 0.598070 6 Cl s + 15 -0.554564 2 F s 30 -0.518999 6 Cl s + 24 -0.440340 5 H s 17 0.328981 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.665592D-01 + MO Center= 4.6D-01, -1.2D+00, 4.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.420237 6 Cl s 30 1.310129 6 Cl s + 32 -0.777066 6 Cl py 36 0.591354 6 Cl py + 20 0.427661 3 H s 8 -0.416746 1 C py + 6 -0.385240 1 C s 26 -0.293005 6 Cl s + 31 0.246391 6 Cl px 33 0.240079 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.271084D-01 + MO Center= 2.4D-01, -8.1D-01, 2.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.033500 6 Cl pz 33 0.969234 6 Cl pz + 35 -0.666909 6 Cl px 31 0.617061 6 Cl px + 34 0.501877 6 Cl s 32 0.318435 6 Cl py + 30 -0.309206 6 Cl s 29 -0.274500 6 Cl pz + 6 -0.208601 1 C s 19 0.189534 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.356534D-01 + MO Center= 3.7D-01, -8.1D-01, 4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.044468 6 Cl px 31 1.013532 6 Cl px + 37 0.727469 6 Cl pz 33 -0.691001 6 Cl pz + 27 -0.287547 6 Cl px 24 -0.274222 5 H s + 22 0.258971 4 H s 29 0.195512 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.794838D-01 + MO Center= -3.3D-01, 1.2D-01, -4.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.441072 6 Cl s 30 -1.059319 6 Cl s + 36 0.764756 6 Cl py 8 0.661090 1 C py + 20 -0.587005 3 H s 7 0.553507 1 C px + 9 0.551588 1 C pz 35 -0.509284 6 Cl px + 37 -0.506848 6 Cl pz 23 0.433458 5 H s + + Vector 27 Occ=0.000000D+00 E= 9.397947D-01 + MO Center= 3.2D-01, 3.0D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.548303 3 H s 34 -1.526564 6 Cl s + 36 -1.312859 6 Cl py 30 0.989153 6 Cl s + 7 0.760615 1 C px 32 0.681375 6 Cl py + 15 -0.402838 2 F s 3 -0.376878 1 C px + 19 -0.363107 3 H s 24 0.311969 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.031646D+00 + MO Center= -4.1D-02, 6.3D-01, -3.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.272496 1 C pz 7 -1.023841 1 C px + 8 -0.944963 1 C py 34 -0.882127 6 Cl s + 36 -0.626184 6 Cl py 5 -0.609216 1 C pz + 22 0.587072 4 H s 21 0.563037 4 H s + 4 0.532805 1 C py 20 0.531105 3 H s + + + center of mass + -------------- + x = 0.22103051 y = 0.69047204 z = 0.64550027 + + moments of inertia (a.u.) + ------------------ + 477.136595124462 51.704574000169 -10.059956917413 + 51.704574000169 68.037311247537 -51.810319987584 + -10.059956917413 -51.810319987584 448.192891703370 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 7.00 1.99 0.38 1.78 1.26 1.60 + 2 F 9 9.80 1.98 0.42 2.49 1.56 3.35 + 3 H 1 0.54 0.47 0.07 + 4 H 1 0.76 0.51 0.25 + 5 H 1 0.75 0.52 0.22 + 6 Cl 17 17.16 2.00 1.96 5.91 1.10 3.08 0.86 2.24 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.341420 0.000000 6.575799 + 1 0 1 0 -2.598637 0.000000 24.265050 + 1 0 0 1 -1.616576 0.000000 20.128380 + + 2 2 0 0 -19.327155 0.000000 13.908226 + 2 1 1 0 0.662843 0.000000 -20.460249 + 2 1 0 1 -0.816479 0.000000 9.479842 + 2 0 2 0 -36.712568 0.000000 223.073439 + 2 0 1 1 -4.957652 0.000000 37.722488 + 2 0 0 2 -21.748373 0.000000 40.016855 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.481562 1.028795 -0.720306 -0.004001 0.029804 0.071979 + 2 F -0.009250 4.386840 1.566771 -0.005336 -0.079789 -0.053081 + 3 H 0.242690 2.107988 0.554886 -0.024752 -0.110002 -0.033800 + 4 H 0.510731 0.981560 -2.331896 0.001950 -0.019899 0.077746 + 5 H -2.242715 0.775193 -0.246206 0.110041 -0.018839 0.022565 + 6 Cl 0.649277 -1.485531 0.727794 -0.077902 0.198725 -0.085408 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.50574289091014 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60541931 1.01247447 -1.17472067 2.000 + 2 0.47158136 4.75046484 2.75253978 1.720 + 3 -0.16543655 2.63309705 -0.09375473 1.300 + 4 0.81817560 0.94322432 -2.53643525 1.300 + 5 -2.27750318 0.70621304 -0.14337077 1.300 + 6 0.76709586 -1.82846633 1.21789003 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.679 angstrom**2 + molecular volume = 65.235 angstrom**3 + G(cav/disp) = 1.388 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 412.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 412.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5854793735 3.94D-02 9.93D-03 412.1 + 2 -595.5856176175 1.12D-03 6.44D-04 412.3 + 3 -595.5856180097 1.74D-04 1.41D-04 412.5 + 4 -595.5856180212 4.09D-05 3.36D-05 412.8 + 5 -595.5856180178 9.68D-06 7.95D-06 413.0 + 6 -595.5856180140 2.28D-06 1.87D-06 413.2 + 7 -595.5856180227 5.46D-07 4.55D-07 413.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5856180227 + (electrostatic) solvation energy = 595.5856180227 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.585618022714 + One-electron energy = -1010.561745473252 + Two-electron energy = 323.206513437974 + Nuclear repulsion energy = 84.889997113772 + COSMO energy = 6.879616898792 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0588 + 2 -25.8090 + 3 -11.2313 + 4 -10.4503 + 5 -7.9138 + 6 -7.9113 + 7 -7.9111 + 8 -1.2356 + 9 -1.0675 + 10 -0.9328 + 11 -0.6864 + 12 -0.5582 + 13 -0.4455 + 14 -0.4260 + 15 -0.4163 + 16 -0.3461 + 17 -0.3456 + 18 -0.3286 + 19 0.1226 + 20 0.2551 + 21 0.3834 + 22 0.4265 + 23 0.7304 + 24 0.8103 + 25 0.8412 + 26 0.8800 + 27 0.9272 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.235595D+00 + MO Center= 2.5D-01, 2.5D+00, 1.4D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828173 2 F s 10 -0.253151 2 F s + 11 0.229412 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.067536D+00 + MO Center= 1.5D-01, -4.2D-01, 2.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.469212 6 Cl s 34 0.393251 6 Cl s + 26 -0.376931 6 Cl s 6 0.363740 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.328186D-01 + MO Center= -5.4D-02, 1.3D-01, -1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.537009 1 C s 34 -0.370577 6 Cl s + 30 -0.335097 6 Cl s 26 0.278746 6 Cl s + 2 0.181530 1 C s 1 -0.175092 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.863624D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.308953 1 C px 7 0.277741 1 C px + 5 -0.256076 1 C pz 21 0.236120 4 H s + 9 -0.232506 1 C pz 23 -0.203534 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.581786D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.314767 1 C py 8 0.272581 1 C py + 19 0.236005 3 H s 20 0.179868 3 H s + 5 0.171817 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.455369D-01 + MO Center= 2.2D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465513 6 Cl py 36 0.416084 6 Cl py + 28 -0.219982 6 Cl py 33 -0.209374 6 Cl pz + 37 -0.178322 6 Cl pz 9 0.163294 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.260253D-01 + MO Center= 4.0D-01, -9.3D-01, 6.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.393398 6 Cl pz 31 0.389049 6 Cl px + 35 0.367991 6 Cl px 37 -0.369490 6 Cl pz + 32 -0.187738 6 Cl py 29 0.183478 6 Cl pz + 27 -0.181540 6 Cl px 36 -0.178627 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.163481D-01 + MO Center= 3.1D-01, -7.0D-01, 5.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.414581 6 Cl px 35 0.391957 6 Cl px + 33 0.305905 6 Cl pz 37 0.284737 6 Cl pz + 32 0.202183 6 Cl py 27 -0.193294 6 Cl px + 36 0.192727 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.460872D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.616974 2 F px 12 0.488782 2 F px + 18 -0.172374 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.455658D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.531419 2 F py 13 0.420680 2 F py + 18 -0.327586 2 F pz 14 -0.260143 2 F pz + 16 -0.156623 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.286292D-01 + MO Center= 2.0D-01, 2.3D+00, 1.3D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.484683 2 F pz 14 0.392270 2 F pz + 17 0.329870 2 F py 20 -0.323236 3 H s + 6 0.284488 1 C s 13 0.268232 2 F py + 8 0.210091 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.225799D-01 + MO Center= -1.6D-01, 1.9D-01, -3.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.564117 1 C pz 8 -0.511533 1 C py + 36 -0.448998 6 Cl py 7 0.408642 1 C px + 37 0.365149 6 Cl pz 34 -0.314984 6 Cl s + 6 0.307240 1 C s 4 -0.240974 1 C py + 5 0.234978 1 C pz 32 -0.218798 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.550608D-01 + MO Center= -4.2D-01, 3.9D-01, -6.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.752048 1 C s 24 -1.198126 5 H s + 22 -1.116345 4 H s 8 -0.333320 1 C py + 9 -0.152182 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.833951D-01 + MO Center= -3.5D-01, 3.7D-01, -8.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.052877 4 H s 24 -1.946296 5 H s + 7 -1.505805 1 C px 9 1.182988 1 C pz + 3 -0.249988 1 C px 5 0.182538 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.264953D-01 + MO Center= -1.1D-01, 1.2D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.043742 3 H s 6 -1.472390 1 C s + 8 -0.943387 1 C py 9 -0.659186 1 C pz + 7 -0.262407 1 C px 30 -0.231129 6 Cl s + 15 -0.229280 2 F s 18 0.226189 2 F pz + 4 -0.216881 1 C py 34 0.183235 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.304325D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.659073 6 Cl s 34 -1.595444 6 Cl s + 32 -0.395159 6 Cl py 26 -0.381883 6 Cl s + 36 0.311073 6 Cl py 20 0.285039 3 H s + 33 0.247807 6 Cl pz 6 -0.214966 1 C s + 31 0.210325 6 Cl px 37 -0.192941 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.103446D-01 + MO Center= 2.5D-01, -6.2D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.765182 6 Cl pz 37 -0.702812 6 Cl pz + 32 0.639743 6 Cl py 36 -0.567936 6 Cl py + 31 0.430069 6 Cl px 35 -0.385462 6 Cl px + 19 0.245487 3 H s 5 0.233914 1 C pz + 9 -0.232616 1 C pz 29 -0.221855 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.412386D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.011702 6 Cl px 35 -0.988977 6 Cl px + 37 0.700990 6 Cl pz 33 -0.685471 6 Cl pz + 24 -0.335880 5 H s 27 -0.288566 6 Cl px + 22 0.208071 4 H s 29 0.195575 6 Cl pz + 36 -0.183510 6 Cl py 32 0.161011 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.800382D-01 + MO Center= 1.2D-01, -3.3D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.179460 6 Cl py 34 1.001875 6 Cl s + 32 -0.891830 6 Cl py 9 -0.714623 1 C pz + 30 -0.705337 6 Cl s 35 -0.501899 6 Cl px + 8 0.491566 1 C py 37 -0.447117 6 Cl pz + 5 0.436792 1 C pz 31 0.365684 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.272189D-01 + MO Center= -2.0D-01, -3.9D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.072807 1 C py 37 -0.760360 6 Cl pz + 34 0.729696 6 Cl s 4 -0.556338 1 C py + 33 0.524633 6 Cl pz 30 -0.521495 6 Cl s + 35 -0.520737 6 Cl px 19 -0.457473 3 H s + 7 0.406310 1 C px 22 -0.379606 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048808D+00 + MO Center= -3.3D-01, 4.9D-01, -5.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.749786 1 C py 4 0.686105 1 C py + 7 0.576950 1 C px 3 -0.525495 1 C px + 6 -0.519579 1 C s 5 -0.457415 1 C pz + 32 -0.411108 6 Cl py 36 0.370606 6 Cl py + 30 -0.315475 6 Cl s 33 0.309527 6 Cl pz + + + center of mass + -------------- + x = 0.38963559 y = 0.62004864 z = 1.13044404 + + moments of inertia (a.u.) + ------------------ + 670.528268647174 31.792405282803 -33.729917771961 + 31.792405282803 155.374519768277 -105.156816081170 + -33.729917771961 -105.156816081170 564.466370856069 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.74 1.99 0.39 1.51 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.39 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.63 0.46 0.17 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.056834 0.000000 12.027582 + 1 0 1 0 -2.560406 0.000000 22.027637 + 1 0 0 1 -3.461455 0.000000 35.655104 + + 2 2 0 0 -19.448749 0.000000 20.087910 + 2 1 1 0 -1.531943 0.000000 -8.632395 + 2 1 0 1 -2.644349 0.000000 30.098451 + 2 0 2 0 -40.994780 0.000000 274.410397 + 2 0 1 1 -11.051807 0.000000 69.948994 + 2 0 0 2 -26.578259 0.000000 108.146292 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.605419 1.012474 -1.174721 -0.030097 -0.014485 -0.077786 + 2 F 0.471581 4.750465 2.752540 0.001627 0.001453 0.007705 + 3 H -0.165437 2.633097 -0.093755 -0.025155 -0.024974 -0.028066 + 4 H 0.818176 0.943224 -2.536435 0.016446 0.020915 0.048254 + 5 H -2.277503 0.706213 -0.143371 0.050949 0.018014 0.051001 + 6 Cl 0.767096 -1.828466 1.217890 -0.013770 -0.000923 -0.001108 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58561802271390 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58712253 0.98745857 -1.11136604 2.000 + 2 1.08575676 6.07275071 3.34647633 1.720 + 3 -0.26884283 2.75646175 0.09156053 1.300 + 4 0.77232776 0.96855187 -2.66962908 1.300 + 5 -2.64454003 0.68479588 -0.75674350 1.300 + 6 0.98757026 -2.64259593 1.49491674 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.260 angstrom**2 + molecular volume = 71.505 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 413.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 413.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5770741241 4.01D-02 1.57D-02 413.7 + 2 -595.5772076562 1.00D-03 4.67D-04 413.8 + 3 -595.5772079069 1.12D-04 6.33D-05 414.1 + 4 -595.5772079066 1.99D-05 1.38D-05 414.3 + 5 -595.5772079132 4.32D-06 3.55D-06 414.5 + 6 -595.5772079154 1.06D-06 9.19D-07 414.7 + 7 -595.5772079075 2.85D-07 2.46D-07 414.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5772079075 + (electrostatic) solvation energy = 595.5772079075 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.577207907504 + One-electron energy = -978.344717047209 + Two-electron energy = 307.258858933370 + Nuclear repulsion energy = 69.177387151643 + COSMO energy = 6.331263054692 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0507 + 2 -25.7712 + 3 -11.3161 + 4 -10.4385 + 5 -7.9017 + 6 -7.9001 + 7 -7.9001 + 8 -1.2084 + 9 -1.0155 + 10 -0.9554 + 11 -0.6711 + 12 -0.5831 + 13 -0.4216 + 14 -0.4157 + 15 -0.4148 + 16 -0.3187 + 17 -0.3186 + 18 -0.3124 + 19 0.0377 + 20 0.2482 + 21 0.3046 + 22 0.3394 + 23 0.7148 + 24 0.7951 + 25 0.8146 + 26 0.8753 + 27 0.9373 + 28 1.0002 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208366D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840061 2 F s 10 -0.254254 2 F s + 11 0.226363 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.015494D+00 + MO Center= 3.1D-01, -8.9D-01, 4.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.501338 6 Cl s 34 0.455445 6 Cl s + 26 -0.405315 6 Cl s 6 0.303910 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.554118D-01 + MO Center= -1.3D-01, 1.6D-01, -2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.551324 1 C s 34 -0.294980 6 Cl s + 30 -0.282027 6 Cl s 26 0.236206 6 Cl s + 2 0.203815 1 C s 1 -0.185264 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.711109D-01 + MO Center= -3.2D-01, 4.9D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.345188 1 C px 7 0.283421 1 C px + 21 0.238783 4 H s 5 -0.232615 1 C pz + 23 -0.202884 5 H s 9 -0.189259 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.831281D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.294267 1 C py 19 0.251952 3 H s + 8 0.245728 1 C py 5 0.238508 1 C pz + 20 0.204459 3 H s 9 0.194005 1 C pz + 3 0.164897 1 C px + + Vector 13 Occ=2.000000D+00 E=-4.215868D-01 + MO Center= 3.9D-01, -1.1D+00, 5.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.441629 6 Cl py 36 0.428757 6 Cl py + 33 -0.220721 6 Cl pz 37 -0.214269 6 Cl pz + 28 -0.210085 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.156819D-01 + MO Center= 5.2D-01, -1.4D+00, 7.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.475852 6 Cl px 35 0.454675 6 Cl px + 33 -0.332169 6 Cl pz 37 -0.317105 6 Cl pz + 27 -0.222964 6 Cl px 29 0.155633 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.147958D-01 + MO Center= 5.1D-01, -1.4D+00, 7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.393177 6 Cl pz 37 0.376011 6 Cl pz + 32 0.303977 6 Cl py 31 0.296606 6 Cl px + 36 0.288797 6 Cl py 35 0.283700 6 Cl px + 29 -0.184437 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.186904D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618621 2 F px 12 0.483335 2 F px + 18 -0.150335 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.186211D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461842 2 F py 18 -0.455764 2 F pz + 13 0.360873 2 F py 14 -0.356086 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.123620D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.431081 2 F py 18 0.429942 2 F pz + 13 0.334827 2 F py 14 0.333783 2 F pz + 20 -0.234523 3 H s 16 0.192996 2 F px + 6 0.172352 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.769028D-02 + MO Center= -1.2D-01, 1.1D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.494302 1 C py 9 -0.416887 1 C pz + 6 -0.326752 1 C s 36 0.302919 6 Cl py + 4 0.284156 1 C py 7 -0.269739 1 C px + 5 -0.238050 1 C pz 32 0.210040 6 Cl py + 37 -0.210705 6 Cl pz 3 -0.153719 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.481694D-01 + MO Center= -5.7D-01, 4.5D-01, -8.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.704676 1 C s 24 -1.219189 5 H s + 22 -1.101649 4 H s 9 -0.387440 1 C pz + 7 -0.289742 1 C px 20 -0.174520 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.045911D-01 + MO Center= -1.6D-01, 1.3D+00, -2.0D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.739133 3 H s 6 -0.953713 1 C s + 8 -0.861649 1 C py 9 -0.530394 1 C pz + 7 -0.341188 1 C px 24 -0.241402 5 H s + 4 -0.237921 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.394205D-01 + MO Center= -4.1D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716763 4 H s 24 -1.517405 5 H s + 7 -1.312799 1 C px 9 0.869448 1 C pz + 3 -0.275910 1 C px 20 -0.242369 3 H s + 5 0.179630 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.147747D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.756003 6 Cl s 34 -1.642072 6 Cl s + 26 -0.412458 6 Cl s 32 -0.248736 6 Cl py + 36 0.215825 6 Cl py 4 -0.171113 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.950748D-01 + MO Center= 2.2D-01, -7.6D-01, 3.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.768529 6 Cl pz 37 -0.695365 6 Cl pz + 32 0.521272 6 Cl py 36 -0.461419 6 Cl py + 9 -0.405031 1 C pz 31 0.364604 6 Cl px + 5 0.340558 1 C pz 35 -0.330341 6 Cl px + 8 -0.299868 1 C py 19 0.268528 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.146141D-01 + MO Center= 4.5D-01, -1.2D+00, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.010858 6 Cl px 35 -0.928692 6 Cl px + 33 -0.557804 6 Cl pz 37 0.518422 6 Cl pz + 7 -0.472729 1 C px 27 -0.293197 6 Cl px + 9 0.284700 1 C pz 21 0.205572 4 H s + 24 -0.196068 5 H s 3 0.186720 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.753278D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.073718 6 Cl py 32 1.017185 6 Cl py + 9 0.475739 1 C pz 34 -0.392185 6 Cl s + 21 0.380591 4 H s 23 0.351329 5 H s + 30 0.332024 6 Cl s 28 -0.288105 6 Cl py + 35 0.268205 6 Cl px 5 -0.252641 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.373078D-01 + MO Center= 2.2D-02, -4.0D-01, -8.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.742006 6 Cl pz 33 0.693608 6 Cl pz + 8 0.675123 1 C py 9 0.538276 1 C pz + 5 -0.495303 1 C pz 35 -0.493062 6 Cl px + 31 0.457836 6 Cl px 7 0.434319 1 C px + 19 -0.393304 3 H s 3 -0.366339 1 C px + + Vector 28 Occ=0.000000D+00 E= 1.000238D+00 + MO Center= -2.5D-01, 5.3D-01, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.982185 1 C py 4 -0.811774 1 C py + 9 -0.612341 1 C pz 5 0.525894 1 C pz + 7 0.413450 1 C px 21 -0.324397 4 H s + 6 0.321634 1 C s 32 0.322124 6 Cl py + 19 -0.316639 3 H s 34 0.271574 6 Cl s + + + center of mass + -------------- + x = 0.66615561 y = 0.56903048 z = 1.43723545 + + moments of inertia (a.u.) + ------------------ + 1114.253027307116 0.920435484402 -62.346616218290 + 0.920435484402 208.733163444687 -175.482730489653 + -62.346616218290 -175.482730489653 981.009595185673 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.38 1.16 1.47 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.43 0.28 + 4 H 1 0.64 0.45 0.20 + 5 H 1 0.64 0.43 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.131397 0.000000 20.896715 + 1 0 1 0 -3.264108 0.000000 20.065186 + 1 0 0 1 -4.904627 0.000000 45.528863 + + 2 2 0 0 -20.159796 0.000000 36.920461 + 2 1 1 0 -5.274622 0.000000 9.693495 + 2 1 0 1 -4.580728 0.000000 61.628677 + 2 0 2 0 -58.270944 0.000000 465.476602 + 2 0 1 1 -17.992046 0.000000 106.306940 + 2 0 0 2 -30.636492 0.000000 153.900098 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587123 0.987459 -1.111366 0.004144 -0.054798 -0.057704 + 2 F 1.085757 6.072751 3.346476 0.004830 0.010233 0.011170 + 3 H -0.268843 2.756462 0.091561 -0.017028 0.033307 0.001646 + 4 H 0.772328 0.968552 -2.669629 0.023235 0.023558 -0.005677 + 5 H -2.644540 0.684796 -0.756744 -0.028167 0.023219 0.027497 + 6 Cl 0.987570 -2.642596 1.494917 0.012986 -0.035519 0.023067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.57720790750409 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.54667828 0.93970281 -1.04908248 2.000 + 2 1.04159505 7.49825146 3.50391546 1.720 + 3 -0.03341603 2.95643241 0.39829770 1.300 + 4 0.75064329 0.98036153 -2.68686794 1.300 + 5 -2.68428733 0.37981672 -1.91381651 1.300 + 6 1.00569410 -3.07895807 1.48623758 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 128.018 angstrom**2 + molecular volume = 77.213 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 415.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 415.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5142452360 4.08D-02 1.32D-02 415.2 + 2 -595.5144030306 2.64D-03 2.01D-03 415.4 + 3 -595.5144062867 7.15D-04 5.66D-04 415.6 + 4 -595.5144065416 2.07D-04 1.65D-04 415.8 + 5 -595.5144065631 5.99D-05 4.81D-05 416.1 + 6 -595.5144065683 1.74D-05 1.40D-05 416.3 + 7 -595.5144065631 5.06D-06 4.06D-06 416.5 + 8 -595.5144065696 1.47D-06 1.19D-06 416.6 + 9 -595.5144065737 4.25D-07 3.34D-07 416.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5144065737 + (electrostatic) solvation energy = 595.5144065737 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.514406573673 + One-electron energy = -962.971419208779 + Two-electron energy = 299.739574871175 + Nuclear repulsion energy = 61.765104670903 + COSMO energy = 5.952333093028 + + Time for solution = 1.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0467 + 2 -25.7527 + 3 -11.3532 + 4 -10.4342 + 5 -7.8974 + 6 -7.8960 + 7 -7.8960 + 8 -1.1976 + 9 -1.0022 + 10 -0.9348 + 11 -0.5969 + 12 -0.5819 + 13 -0.4137 + 14 -0.4122 + 15 -0.4117 + 16 -0.3069 + 17 -0.3069 + 18 -0.3050 + 19 0.0101 + 20 0.1917 + 21 0.2640 + 22 0.2963 + 23 0.7116 + 24 0.8000 + 25 0.8171 + 26 0.8865 + 27 0.9364 + 28 1.0080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197649D+00 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842672 2 F s 10 -0.254355 2 F s + 11 0.224826 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.002171D+00 + MO Center= 4.5D-01, -1.4D+00, 6.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546881 6 Cl s 34 0.510148 6 Cl s + 26 -0.444917 6 Cl s 6 0.191575 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.348355D-01 + MO Center= -1.7D-01, 3.5D-01, -6.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.609759 1 C s 2 0.216720 1 C s + 1 -0.200074 1 C s 34 -0.188369 6 Cl s + 30 -0.176646 6 Cl s 21 0.162054 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.968922D-01 + MO Center= -5.0D-01, 4.1D-01, -7.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.386435 1 C px 7 0.321770 1 C px + 23 -0.218890 5 H s 21 0.207599 4 H s + 24 -0.192840 5 H s 22 0.160268 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.819443D-01 + MO Center= -2.0D-01, 8.3D-01, -3.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.320522 1 C pz 9 0.285262 1 C pz + 19 0.228692 3 H s 4 0.220612 1 C py + 20 0.220100 3 H s 8 0.211386 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.137271D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423285 6 Cl pz 37 0.414474 6 Cl pz + 32 -0.297733 6 Cl py 36 -0.297864 6 Cl py + 29 -0.200443 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.121679D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.562004 6 Cl px 35 0.540828 6 Cl px + 27 -0.263833 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.117319D-01 + MO Center= 5.1D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.423258 6 Cl py 36 0.410702 6 Cl py + 33 0.370358 6 Cl pz 37 0.352995 6 Cl pz + 28 -0.199635 6 Cl py 29 -0.173033 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.068733D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.600323 2 F px 12 0.465126 2 F px + 17 -0.216401 2 F py 13 -0.167723 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.068538D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.534509 2 F pz 14 0.414122 2 F pz + 17 -0.297642 2 F py 13 -0.230678 2 F py + 16 -0.223477 2 F px 12 -0.173172 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.050443D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535878 2 F py 13 0.413633 2 F py + 18 0.347517 2 F pz 14 0.268139 2 F pz + + Vector 19 Occ=0.000000D+00 E= 1.005080D-02 + MO Center= -1.3D-01, 6.7D-02, -2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.486493 1 C py 6 -0.431483 1 C s + 9 -0.347174 1 C pz 4 0.301883 1 C py + 36 0.270768 6 Cl py 5 -0.219354 1 C pz + 32 0.206884 6 Cl py 7 -0.167182 1 C px + 37 -0.167343 6 Cl pz 20 0.150782 3 H s + + Vector 20 Occ=0.000000D+00 E= 1.917488D-01 + MO Center= -4.4D-01, 1.0D+00, -2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.197696 1 C s 20 -1.055678 3 H s + 24 -0.756015 5 H s 8 0.492730 1 C py + 7 -0.281065 1 C px 22 -0.223653 4 H s + 4 0.189748 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.639942D-01 + MO Center= -8.8D-01, 6.0D-01, -6.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.333333 5 H s 20 -0.867243 3 H s + 7 0.746754 1 C px 9 0.610511 1 C pz + 8 0.561382 1 C py 6 -0.396979 1 C s + 3 0.233831 1 C px 5 0.187994 1 C pz + 4 0.181057 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.963269D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.899919 4 H s 6 -1.074918 1 C s + 9 0.825533 1 C pz 7 -0.775589 1 C px + 5 0.204425 1 C pz 3 -0.200327 1 C px + 24 -0.185636 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.115533D-01 + MO Center= 5.8D-01, -1.7D+00, 8.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.766487 6 Cl s 34 -1.641708 6 Cl s + 26 -0.417146 6 Cl s 32 -0.204958 6 Cl py + 36 0.189181 6 Cl py 4 -0.181652 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.999679D-01 + MO Center= 2.8D-01, -1.0D+00, 4.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.804932 6 Cl px 35 -0.730385 6 Cl px + 33 -0.655254 6 Cl pz 37 0.596811 6 Cl pz + 7 -0.443785 1 C px 9 0.400012 1 C pz + 3 0.325532 1 C px 21 0.314389 4 H s + 5 -0.272271 1 C pz 27 -0.234449 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.170899D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.723538 6 Cl pz 37 -0.674236 6 Cl pz + 32 0.667141 6 Cl py 31 0.638531 6 Cl px + 36 -0.618287 6 Cl py 35 -0.595029 6 Cl px + 9 -0.216497 1 C pz 29 -0.209482 6 Cl pz + 28 -0.193245 6 Cl py 27 -0.184859 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.865144D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.966739 6 Cl py 36 -0.946784 6 Cl py + 33 -0.526370 6 Cl pz 37 0.511890 6 Cl pz + 31 -0.394590 6 Cl px 35 0.387418 6 Cl px + 28 -0.276979 6 Cl py 34 -0.262463 6 Cl s + 30 0.260321 6 Cl s 4 -0.206554 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.363851D-01 + MO Center= -1.5D-01, -1.2D-01, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.867988 1 C px 9 -0.861604 1 C pz + 5 0.543931 1 C pz 35 -0.543035 6 Cl px + 3 -0.523656 1 C px 31 0.501656 6 Cl px + 21 -0.463257 4 H s 37 0.464083 6 Cl pz + 33 -0.446944 6 Cl pz 6 0.248912 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.008036D+00 + MO Center= -3.6D-01, 7.1D-01, -6.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.731136 1 C pz 7 0.636425 1 C px + 4 0.630638 1 C py 8 -0.621732 1 C py + 3 -0.533628 1 C px 5 -0.505970 1 C pz + 34 -0.504460 6 Cl s 23 0.407074 5 H s + 30 0.380425 6 Cl s 36 -0.315555 6 Cl py + + + center of mass + -------------- + x = 0.67275730 y = 0.73073561 z = 1.47435103 + + moments of inertia (a.u.) + ------------------ + 1568.208126841474 0.366873106170 -63.188608090523 + 0.366873106170 221.033817142429 -250.771482313097 + -63.188608090523 -250.771482313097 1419.517639276517 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.39 1.27 1.21 1.48 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.34 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.66 0.37 0.29 + 6 Cl 17 17.69 2.00 1.96 5.91 1.08 2.91 0.95 2.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.141893 0.000000 21.224025 + 1 0 1 0 -4.377907 0.000000 25.096803 + 1 0 0 1 -5.412679 0.000000 46.304396 + + 2 2 0 0 -20.554170 0.000000 36.521556 + 2 1 1 0 -5.768266 0.000000 14.186227 + 2 1 0 1 -3.538492 0.000000 64.804964 + 2 0 2 0 -79.651770 0.000000 682.317792 + 2 0 1 1 -23.600953 0.000000 150.567663 + 2 0 0 2 -31.517512 0.000000 165.692187 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.546678 0.939703 -1.049082 0.027231 -0.059495 0.011935 + 2 F 1.041595 7.498251 3.503915 0.001181 0.005650 0.004023 + 3 H -0.033416 2.956432 0.398298 0.024460 0.082793 0.036217 + 4 H 0.750643 0.980362 -2.686868 0.000815 0.017124 -0.024753 + 5 H -2.684287 0.379817 -1.913817 -0.067782 -0.009973 -0.050379 + 6 Cl 1.005694 -3.078958 1.486238 0.014095 -0.036099 0.022957 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51440657367277 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.62582094 0.91490292 -1.19232321 2.000 + 2 1.59135354 8.63238366 4.14673700 1.720 + 3 0.20982684 3.36402134 0.59906637 1.300 + 4 0.76171809 0.98923650 -2.70960555 1.300 + 5 -3.03890663 -0.04008862 -2.32164601 1.300 + 6 1.53720170 -4.05923522 1.75304820 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.355 angstrom**2 + molecular volume = 85.662 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 417.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 417.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3710623861 6.29D-02 2.44D-02 417.2 + 2 -595.3714465996 2.70D-03 1.57D-03 417.3 + 3 -595.3714485867 4.13D-04 2.55D-04 417.5 + 4 -595.3714486210 7.21D-05 4.32D-05 417.8 + 5 -595.3714486201 1.35D-05 7.44D-06 418.0 + 6 -595.3714486346 2.91D-06 1.65D-06 418.1 + 7 -595.3714486294 7.08D-07 4.64D-07 418.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3714486294 + (electrostatic) solvation energy = 595.3714486294 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.371448629361 + One-electron energy = -943.407251541405 + Two-electron energy = 290.425790180038 + Nuclear repulsion energy = 51.669128377117 + COSMO energy = 5.940884354888 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9934 + 2 -25.7458 + 3 -11.3960 + 4 -10.3821 + 5 -7.8451 + 6 -7.8448 + 7 -7.8447 + 8 -1.1935 + 9 -0.9567 + 10 -0.9298 + 11 -0.5817 + 12 -0.5301 + 13 -0.3774 + 14 -0.3760 + 15 -0.3737 + 16 -0.3024 + 17 -0.3024 + 18 -0.3021 + 19 -0.0284 + 20 0.0690 + 21 0.1734 + 22 0.2939 + 23 0.7114 + 24 0.8257 + 25 0.8340 + 26 0.8559 + 27 0.9025 + 28 0.9925 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193504D+00 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843321 2 F s 10 -0.254356 2 F s + 11 0.224319 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.567052D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546202 6 Cl s 34 0.544997 6 Cl s + 26 -0.454676 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.297786D-01 + MO Center= -1.1D-01, 3.8D-01, -8.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.616388 1 C s 2 0.230430 1 C s + 1 -0.204313 1 C s 21 0.197168 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.816681D-01 + MO Center= -5.7D-01, 4.0D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.355025 1 C px 7 0.305698 1 C px + 6 -0.246842 1 C s 21 0.220455 4 H s + 5 -0.199245 1 C pz 24 -0.191422 5 H s + 22 0.165656 4 H s 23 -0.162318 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.300785D-01 + MO Center= -3.1D-01, 8.2D-01, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.298094 1 C pz 5 0.279061 1 C pz + 20 0.247257 3 H s 8 0.242822 1 C py + 4 0.210211 1 C py 19 0.185754 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.774200D-01 + MO Center= 8.1D-01, -2.1D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.507966 6 Cl px 31 0.492412 6 Cl px + 27 -0.234471 6 Cl px 36 0.201647 6 Cl py + 32 0.193534 6 Cl py 37 -0.184361 6 Cl pz + 33 -0.177572 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.759784D-01 + MO Center= 8.0D-01, -2.1D+00, 9.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.541384 6 Cl pz 33 0.523327 6 Cl pz + 29 -0.249417 6 Cl pz 35 0.188381 6 Cl px + 31 0.180380 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.736723D-01 + MO Center= 7.8D-01, -2.1D+00, 8.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.532144 6 Cl py 32 0.511363 6 Cl py + 28 -0.244135 6 Cl py 35 -0.194145 6 Cl px + 31 -0.185827 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.024388D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.509934 2 F px 12 0.393909 2 F px + 17 -0.306738 2 F py 18 0.266814 2 F pz + 13 -0.236951 2 F py 14 0.206104 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.024369D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.480713 2 F pz 16 -0.382841 2 F px + 14 0.371337 2 F pz 12 -0.295736 2 F px + 17 -0.218306 2 F py 13 -0.168639 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.021035D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532340 2 F py 13 0.410970 2 F py + 18 0.350652 2 F pz 14 0.270699 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.844808D-02 + MO Center= -2.9D-01, 4.3D-01, -4.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.412901 1 C s 8 -0.404038 1 C py + 9 0.341289 1 C pz 20 -0.319929 3 H s + 4 -0.263559 1 C py 24 -0.241085 5 H s + 5 0.231789 1 C pz + + Vector 20 Occ=0.000000D+00 E= 6.899031D-02 + MO Center= -3.8D-01, 1.0D+00, -3.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.718300 3 H s 6 -0.593296 1 C s + 8 -0.463792 1 C py 24 0.465002 5 H s + 4 -0.256382 1 C py 7 0.256841 1 C px + 19 0.186751 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.734303D-01 + MO Center= -9.4D-01, 4.4D-01, -7.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.012352 5 H s 20 -0.579699 3 H s + 7 0.555852 1 C px 9 0.454898 1 C pz + 8 0.424644 1 C py 6 -0.321386 1 C s + 3 0.252423 1 C px 4 0.200042 1 C py + 5 0.197949 1 C pz 23 0.158303 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.939104D-01 + MO Center= 4.0D-01, 5.2D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.954967 4 H s 6 -1.243427 1 C s + 9 0.776856 1 C pz 7 -0.763039 1 C px + 3 -0.204337 1 C px 5 0.189669 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.113666D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.724573 6 Cl s 34 -1.582592 6 Cl s + 26 -0.413775 6 Cl s 4 -0.285854 1 C py + 5 0.184878 1 C pz 8 0.155521 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.257028D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.790482 6 Cl py 36 -0.698006 6 Cl py + 33 -0.611097 6 Cl pz 37 0.543401 6 Cl pz + 30 -0.483495 6 Cl s 34 0.467100 6 Cl s + 4 -0.408814 1 C py 7 -0.290593 1 C px + 8 0.278690 1 C py 3 0.255269 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.340226D-01 + MO Center= 3.4D-01, -1.1D+00, 3.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.770431 6 Cl px 35 -0.702010 6 Cl px + 9 0.641768 1 C pz 7 -0.524227 1 C px + 33 -0.517547 6 Cl pz 37 0.477967 6 Cl pz + 5 -0.451830 1 C pz 21 0.350360 4 H s + 3 0.304353 1 C px 27 -0.224739 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.558977D-01 + MO Center= 7.8D-01, -2.0D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.728723 6 Cl px 32 0.705512 6 Cl py + 33 0.677169 6 Cl pz 35 -0.678652 6 Cl px + 36 -0.655931 6 Cl py 37 -0.630500 6 Cl pz + 27 -0.211284 6 Cl px 28 -0.204619 6 Cl py + 29 -0.196333 6 Cl pz 9 -0.178072 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.025497D-01 + MO Center= 8.0D-02, -6.0D-01, 7.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.821708 1 C pz 7 -0.729360 1 C px + 31 -0.559060 6 Cl px 33 0.560692 6 Cl pz + 35 0.539769 6 Cl px 37 -0.537558 6 Cl pz + 5 -0.511164 1 C pz 21 0.445585 4 H s + 3 0.426751 1 C px 6 -0.265688 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.925089D-01 + MO Center= -3.8D-01, 6.3D-01, -4.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.916504 3 H s 24 0.897588 5 H s + 7 0.868297 1 C px 8 0.844434 1 C py + 9 0.654312 1 C pz 4 -0.582498 1 C py + 3 -0.564062 1 C px 19 0.471847 3 H s + 5 -0.461279 1 C pz 23 -0.383703 5 H s + + + center of mass + -------------- + x = 1.07831823 y = 0.54181841 z = 1.75833349 + + moments of inertia (a.u.) + ------------------ + 2245.206185589670 2.801731223291 -102.904505491803 + 2.801731223291 316.261375259498 -351.837252360756 + -102.904505491803 -351.837252360756 2059.261770215288 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.24 1.99 0.41 1.14 1.28 1.42 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.64 0.46 0.17 + 5 H 1 0.61 0.26 0.35 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.605738 0.000000 34.632323 + 1 0 1 0 -3.506847 0.000000 18.487041 + 1 0 0 1 -7.060712 0.000000 55.536328 + + 2 2 0 0 -22.652803 0.000000 75.171575 + 2 1 1 0 -7.362768 0.000000 15.702707 + 2 1 0 1 -6.805848 0.000000 114.795824 + 2 0 2 0 -105.573749 0.000000 968.097189 + 2 0 1 1 -29.306151 0.000000 194.076170 + 2 0 0 2 -37.023320 0.000000 228.623566 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.625821 0.914903 -1.192323 0.077566 -0.001079 -0.061572 + 2 F 1.591354 8.632384 4.146737 0.000248 0.000909 0.000606 + 3 H 0.209827 3.364021 0.599066 0.031822 0.084118 0.040834 + 4 H 0.761718 0.989236 -2.709606 -0.027278 -0.059923 0.021902 + 5 H -3.038907 -0.040089 -2.321646 -0.081610 -0.024990 -0.055338 + 6 Cl 1.537202 -4.059235 1.753048 -0.000747 0.000965 0.053567 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37144862936123 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59960612 0.82668148 -1.23456496 2.000 + 2 1.93363343 9.85928185 4.92814807 1.720 + 3 0.35794320 3.74971921 0.92160086 1.300 + 4 0.76184159 0.98374159 -2.72465583 1.300 + 5 -3.34844624 -0.06911848 -2.81135588 1.300 + 6 2.00365788 -4.98136165 2.45329809 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 22, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 148 + molecular surface = 153.100 angstrom**2 + molecular volume = 91.817 angstrom**3 + G(cav/disp) = 1.626 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 418.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 418.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2576285340 3.44D-02 1.35D-02 418.5 + 2 -595.2577724211 3.22D-03 1.51D-03 418.6 + 3 -595.2577758023 8.92D-04 5.74D-04 418.9 + 4 -595.2577761361 3.33D-04 2.54D-04 419.1 + 5 -595.2577761892 1.47D-04 1.15D-04 419.4 + 6 -595.2577762016 6.80D-05 5.33D-05 419.6 + 7 -595.2577762046 3.18D-05 2.48D-05 419.8 + 8 -595.2577762097 1.49D-05 1.16D-05 420.1 + 9 -595.2577762168 6.98D-06 5.44D-06 420.2 + 10 -595.2577762158 3.28D-06 2.56D-06 420.4 + 11 -595.2577762132 1.53D-06 1.21D-06 420.6 + 12 -595.2577762104 7.21D-07 5.75D-07 420.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2577762104 + (electrostatic) solvation energy = 595.2577762104 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.257776210438 + One-electron energy = -929.232879475429 + Two-electron energy = 283.573331748889 + Nuclear repulsion energy = 44.370355679329 + COSMO energy = 6.031415836773 + + Time for solution = 2.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9798 + 2 -25.7448 + 3 -11.3851 + 4 -10.3692 + 5 -7.8321 + 6 -7.8321 + 7 -7.8321 + 8 -1.1928 + 9 -0.9472 + 10 -0.9132 + 11 -0.5433 + 12 -0.4595 + 13 -0.3693 + 14 -0.3692 + 15 -0.3684 + 16 -0.3017 + 17 -0.3017 + 18 -0.3017 + 19 -0.0568 + 20 0.0372 + 21 0.1062 + 22 0.3033 + 23 0.7240 + 24 0.8322 + 25 0.8587 + 26 0.8653 + 27 0.8873 + 28 0.9783 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192806D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843397 2 F s 10 -0.254353 2 F s + 11 0.224246 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.471943D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564052 6 Cl s 30 0.554874 6 Cl s + 26 -0.465090 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.132333D-01 + MO Center= -8.0D-02, 4.7D-01, -9.6D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.610110 1 C s 2 0.238126 1 C s + 21 0.224004 4 H s 1 -0.206113 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.432546D-01 + MO Center= -5.6D-01, 4.3D-01, -7.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.372746 1 C s 3 -0.321288 1 C px + 7 -0.277626 1 C px 5 0.242549 1 C pz + 21 -0.218719 4 H s 24 0.188092 5 H s + 9 0.186659 1 C pz 22 -0.181171 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.594648D-01 + MO Center= -4.3D-01, 7.3D-01, -5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.301204 1 C pz 20 0.266912 3 H s + 5 0.253543 1 C pz 8 0.227414 1 C py + 24 -0.225003 5 H s 7 0.198138 1 C px + 4 0.177626 1 C py 19 0.155679 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.693369D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.430245 6 Cl pz 33 0.408611 6 Cl pz + 35 -0.390650 6 Cl px 31 -0.371644 6 Cl px + 29 -0.195449 6 Cl pz 27 0.177699 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.691992D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.352382 6 Cl py 32 0.335236 6 Cl py + 35 0.330047 6 Cl px 37 0.324417 6 Cl pz + 31 0.313939 6 Cl px 33 0.308583 6 Cl pz + 28 -0.160292 6 Cl py 27 -0.150114 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.683958D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.461184 6 Cl py 32 0.436944 6 Cl py + 35 -0.277006 6 Cl px 31 -0.262939 6 Cl px + 37 -0.219385 6 Cl pz 28 -0.209121 6 Cl py + 33 -0.207235 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.016931D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.415777 2 F pz 16 0.383794 2 F px + 17 -0.324488 2 F py 14 0.321039 2 F pz + 12 0.296344 2 F px 13 -0.250554 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.016927D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.516274 2 F px 12 0.398639 2 F px + 18 -0.378206 2 F pz 14 -0.292031 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.016723D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.551612 2 F py 13 0.425902 2 F py + 18 0.330977 2 F pz 14 0.255547 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.683696D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.526127 3 H s 6 -0.441277 1 C s + 24 0.363146 5 H s 9 -0.246500 1 C pz + 8 0.233195 1 C py 19 0.204893 3 H s + 5 -0.196227 1 C pz 4 0.150806 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.720642D-02 + MO Center= -2.7D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.600657 1 C py 20 -0.464155 3 H s + 4 0.358985 1 C py 7 -0.242655 1 C px + 6 0.206006 1 C s 24 -0.204672 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.061522D-01 + MO Center= -9.9D-01, 3.8D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.813637 5 H s 7 0.474779 1 C px + 9 0.394086 1 C pz 20 -0.388238 3 H s + 3 0.270994 1 C px 8 0.250746 1 C py + 6 -0.239358 1 C s 5 0.214570 1 C pz + 23 0.190674 5 H s 4 0.152316 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.032850D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.013017 4 H s 6 -1.314797 1 C s + 9 0.796494 1 C pz 7 -0.742711 1 C px + 3 -0.200819 1 C px 5 0.195259 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.240231D-01 + MO Center= 9.8D-01, -2.4D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.813439 6 Cl s 34 -1.670646 6 Cl s + 26 -0.433472 6 Cl s 4 -0.174628 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.322095D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.823346 6 Cl py 36 -0.746972 6 Cl py + 33 -0.511637 6 Cl pz 37 0.464096 6 Cl pz + 4 -0.436000 1 C py 31 -0.374753 6 Cl px + 35 0.340030 6 Cl px 8 0.331717 1 C py + 30 -0.315830 6 Cl s 5 0.310705 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.587176D-01 + MO Center= 6.9D-01, -1.8D+00, 8.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.791229 6 Cl px 35 -0.732452 6 Cl px + 33 -0.726571 6 Cl pz 37 0.672818 6 Cl pz + 7 -0.500683 1 C px 9 0.484240 1 C pz + 3 0.308398 1 C px 21 0.309824 4 H s + 5 -0.277400 1 C pz 27 -0.229864 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.653028D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.755471 6 Cl py 33 0.709744 6 Cl pz + 36 -0.702054 6 Cl py 31 0.687376 6 Cl px + 37 -0.659535 6 Cl pz 35 -0.638751 6 Cl px + 28 -0.219216 6 Cl py 29 -0.205950 6 Cl pz + 27 -0.199459 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.872502D-01 + MO Center= -2.8D-03, -3.8D-01, -7.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.854487 1 C px 9 -0.847575 1 C pz + 21 -0.527117 4 H s 3 -0.511221 1 C px + 31 0.510770 6 Cl px 5 0.484661 1 C pz + 35 -0.480603 6 Cl px 33 -0.372673 6 Cl pz + 6 0.363870 1 C s 37 0.350135 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.782924D-01 + MO Center= 6.0D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.783826 1 C py 8 -0.734825 1 C py + 32 0.524404 6 Cl py 36 -0.520051 6 Cl py + 3 -0.353978 1 C px 33 -0.348876 6 Cl pz + 37 0.345832 6 Cl pz 7 0.342891 1 C px + 5 -0.328514 1 C pz 9 0.315536 1 C pz + + + center of mass + -------------- + x = 1.41120678 y = 0.40207014 z = 2.31843690 + + moments of inertia (a.u.) + ------------------ + 3062.293021402108 29.584712531926 -143.819389213718 + 29.584712531926 425.985365198178 -420.166986641733 + -143.819389213718 -420.166986641733 2817.016138647520 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.52 0.15 0.37 + 4 H 1 0.67 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.499370 0.000000 45.638587 + 1 0 1 0 -3.145855 0.000000 13.674820 + 1 0 0 1 -8.680792 0.000000 74.037599 + + 2 2 0 0 -25.124571 0.000000 115.977190 + 2 1 1 0 -8.189974 0.000000 1.251058 + 2 1 0 1 -11.091240 0.000000 181.437092 + 2 0 2 0 -135.581479 0.000000 1315.819667 + 2 0 1 1 -35.612253 0.000000 224.385154 + 2 0 0 2 -46.287019 0.000000 346.218929 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.599606 0.826681 -1.234565 0.070419 -0.065557 0.012436 + 2 F 1.933633 9.859282 4.928148 0.000040 0.000119 0.000108 + 3 H 0.357943 3.749719 0.921601 0.022289 0.068653 0.034636 + 4 H 0.761842 0.983742 -2.724656 -0.018176 0.014534 0.006979 + 5 H -3.348446 -0.069118 -2.811356 -0.075511 -0.015650 -0.055774 + 6 Cl 2.003658 -4.981362 2.453298 0.000937 -0.002099 0.001615 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.25777621043801 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58678802 0.79170630 -1.24763491 2.000 + 2 2.33600905 11.10006420 5.73949169 1.720 + 3 0.49518328 4.17741234 1.20116055 1.300 + 4 0.70838540 1.03073116 -2.82438642 1.300 + 5 -3.68391584 -0.18527420 -3.35186803 1.300 + 6 2.39336768 -5.90159401 3.12317667 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.876 angstrom**2 + molecular volume = 96.835 angstrom**3 + G(cav/disp) = 1.669 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 420.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 420.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1641593611 1.61D-02 5.04D-03 420.9 + 2 -595.1642183064 5.45D-04 3.70D-04 421.1 + 3 -595.1642184496 1.33D-04 1.07D-04 421.4 + 4 -595.1642184669 6.02D-05 3.65D-05 421.8 + 5 -595.1642184716 2.84D-05 2.43D-05 422.0 + 6 -595.1642184677 1.04D-05 8.48D-06 422.2 + 7 -595.1642184792 4.56D-06 2.95D-06 422.4 + 8 -595.1642184783 2.24D-06 1.95D-06 422.6 + 9 -595.1642184760 8.24D-07 6.84D-07 422.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1642184760 + (electrostatic) solvation energy = 595.1642184760 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.164218476023 + One-electron energy = -918.482213062407 + Two-electron energy = 278.353313222607 + Nuclear repulsion energy = 38.858223077999 + COSMO energy = 6.106458285778 + + Time for solution = 1.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3632 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8895 + 11 -0.5084 + 12 -0.3959 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0893 + 20 0.0380 + 21 0.0555 + 22 0.3033 + 23 0.7296 + 24 0.8592 + 25 0.8666 + 26 0.8668 + 27 0.9030 + 28 0.9500 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192992D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461944D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565232 6 Cl s 30 0.554651 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.895407D-01 + MO Center= -5.7D-02, 4.7D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.601130 1 C s 2 0.240484 1 C s + 21 0.228837 4 H s 1 -0.205098 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.083707D-01 + MO Center= -4.6D-01, 4.6D-01, -6.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.460305 1 C s 5 0.300139 1 C pz + 3 -0.273518 1 C px 9 0.249243 1 C pz + 7 -0.235810 1 C px 21 -0.218200 4 H s + 22 -0.201349 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.958523D-01 + MO Center= -6.6D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.337878 5 H s 9 -0.276089 1 C pz + 20 -0.260519 3 H s 7 -0.246531 1 C px + 8 -0.210308 1 C py 5 -0.207452 1 C pz + 3 -0.181574 1 C px 23 0.167172 5 H s + 4 -0.151948 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683181D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.477879 6 Cl px 31 0.453160 6 Cl px + 37 -0.329361 6 Cl pz 33 -0.312347 6 Cl pz + 27 -0.216831 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.683074D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.420698 6 Cl pz 33 0.398900 6 Cl pz + 35 0.316378 6 Cl px 31 0.299993 6 Cl px + 36 0.249598 6 Cl py 32 0.236813 6 Cl py + 29 -0.190872 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682821D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.523827 6 Cl py 32 0.496402 6 Cl py + 28 -0.237557 6 Cl py 37 -0.232288 6 Cl pz + 33 -0.220021 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018828D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.494329 2 F py 18 0.385374 2 F pz + 13 0.381676 2 F py 14 0.297551 2 F pz + 16 0.180558 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018755D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523959 2 F pz 14 0.404560 2 F pz + 17 -0.339441 2 F py 13 -0.262090 2 F py + 16 -0.188992 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018753D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.597622 2 F px 12 0.461438 2 F px + 17 -0.256694 2 F py 13 -0.198199 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.926840D-02 + MO Center= -3.6D-01, 1.3D+00, -1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.595562 3 H s 24 0.397836 5 H s + 6 -0.324321 1 C s 19 0.251374 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.804349D-02 + MO Center= -2.4D-01, 6.1D-01, -5.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.657329 1 C py 4 0.399322 1 C py + 20 -0.325608 3 H s 7 -0.188962 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.550873D-02 + MO Center= -9.6D-01, 3.6D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.651979 5 H s 7 0.462447 1 C px + 9 0.362480 1 C pz 3 0.296622 1 C px + 20 -0.279819 3 H s 5 0.226055 1 C pz + 23 0.194221 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.033455D-01 + MO Center= 3.8D-01, 5.5D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.964326 4 H s 6 -1.276178 1 C s + 9 0.820299 1 C pz 7 -0.674294 1 C px + 5 0.213725 1 C pz 3 -0.188790 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296050D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858224 6 Cl s 34 -1.713686 6 Cl s + 26 -0.443641 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.592149D-01 + MO Center= 1.1D+00, -2.8D+00, 1.4D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.930449 6 Cl py 36 -0.860949 6 Cl py + 33 -0.576404 6 Cl pz 37 0.533337 6 Cl pz + 31 -0.446686 6 Cl px 35 0.413332 6 Cl px + 28 -0.270362 6 Cl py 4 -0.261745 1 C py + 9 -0.219158 1 C pz 8 0.211480 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665670D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.940169 6 Cl px 35 -0.873378 6 Cl px + 33 -0.814009 6 Cl pz 37 0.756178 6 Cl pz + 27 -0.272848 6 Cl px 29 0.236235 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667909D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.768830 6 Cl py 33 0.725645 6 Cl pz + 36 -0.714292 6 Cl py 37 -0.674167 6 Cl pz + 31 0.663922 6 Cl px 35 -0.616823 6 Cl px + 28 -0.223115 6 Cl py 29 -0.210583 6 Cl pz + 27 -0.192671 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.030135D-01 + MO Center= -3.5D-01, 3.2D-01, -5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.987660 1 C pz 7 0.921783 1 C px + 21 -0.595525 4 H s 3 -0.587543 1 C px + 5 0.575636 1 C pz 6 0.405756 1 C s + 22 -0.273161 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.499941D-01 + MO Center= -1.5D-01, 7.4D-02, -4.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.904322 1 C py 8 -0.781758 1 C py + 3 -0.445530 1 C px 7 0.423937 1 C px + 5 -0.292623 1 C pz 32 0.278488 6 Cl py + 36 -0.269114 6 Cl py 9 0.240563 1 C pz + 33 -0.192342 6 Cl pz 37 0.185845 6 Cl pz + + + center of mass + -------------- + x = 1.71809381 y = 0.27647416 z = 2.87385605 + + moments of inertia (a.u.) + ------------------ + 4016.317228324304 36.135733100786 -195.277521569886 + 36.135733100786 555.527159969048 -501.907211061857 + -195.277521569886 -501.907211061857 3698.578243385642 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.103548 0.000000 55.710257 + 1 0 1 0 -2.786216 0.000000 9.346587 + 1 0 0 1 -9.980699 0.000000 92.288525 + + 2 2 0 0 -28.515175 0.000000 162.876168 + 2 1 1 0 -10.255422 0.000000 -6.057089 + 2 1 0 1 -16.843233 0.000000 263.075636 + 2 0 2 0 -168.377755 0.000000 1723.300929 + 2 0 1 1 -42.998460 0.000000 256.840296 + 2 0 0 2 -57.739904 0.000000 492.292358 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.586788 0.791706 -1.247635 0.055895 -0.045304 0.024705 + 2 F 2.336009 11.100064 5.739492 0.000027 0.000061 0.000067 + 3 H 0.495183 4.177412 1.201161 0.013244 0.048905 0.024005 + 4 H 0.708385 1.030731 -2.824386 -0.007955 0.009122 -0.000459 + 5 H -3.683916 -0.185274 -3.351868 -0.061238 -0.012482 -0.048643 + 6 Cl 2.393368 -5.901594 3.123177 0.000027 -0.000302 0.000325 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16421847602294 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.56843729 0.75501491 -1.25683418 2.000 + 2 2.69712661 12.54418284 6.47391693 1.720 + 3 0.62205972 4.69348642 1.47164325 1.300 + 4 0.65336102 1.06829914 -2.93438468 1.300 + 5 -4.00765668 -0.34977131 -3.86746609 1.300 + 6 2.63029080 -6.81939716 3.47441357 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.314 angstrom**2 + molecular volume = 100.268 angstrom**3 + G(cav/disp) = 1.702 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 423.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 423.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0948379606 1.14D-02 4.91D-03 423.0 + 2 -595.0948634904 5.98D-04 4.51D-04 423.2 + 3 -595.0948638386 3.47D-04 3.22D-04 423.6 + 4 -595.0948640405 2.47D-04 1.72D-04 423.9 + 5 -595.0948641499 1.22D-04 9.19D-05 424.3 + 6 -595.0948641579 3.97D-05 2.89D-05 424.6 + 7 -595.0948641578 2.17D-05 1.97D-05 424.9 + 8 -595.0948641598 1.51D-05 1.08D-05 425.2 + 9 -595.0948641584 5.99D-06 5.43D-06 425.4 + 10 -595.0948641475 4.30D-06 3.28D-06 425.7 + 11 -595.0948641688 2.13D-06 1.89D-06 425.8 + 12 -595.0948641506 1.60D-06 9.93D-07 426.0 + 13 -595.0948641462 9.77D-07 6.97D-07 426.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0948641462 + (electrostatic) solvation energy = 595.0948641462 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.094864146246 + One-electron energy = -910.256346939751 + Two-electron energy = 274.318435670386 + Nuclear repulsion energy = 34.766992715455 + COSMO energy = 6.076054407665 + + Time for solution = 3.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3563 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8780 + 11 -0.4986 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3434 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1109 + 20 0.0177 + 21 0.0374 + 22 0.2956 + 23 0.7300 + 24 0.8657 + 25 0.8667 + 26 0.8667 + 27 0.9180 + 28 0.9229 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193415D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462782D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554588 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.780110D-01 + MO Center= -5.4D-02, 4.7D-01, -1.0D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.600079 1 C s 2 0.246428 1 C s + 21 0.226753 4 H s 1 -0.205879 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.986377D-01 + MO Center= -3.8D-01, 4.2D-01, -5.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500477 1 C s 5 0.343239 1 C pz + 9 0.292075 1 C pz 3 -0.234280 1 C px + 21 -0.217646 4 H s 22 -0.214163 4 H s + 7 -0.196424 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684351D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.492793 6 Cl py 32 0.467057 6 Cl py + 37 -0.301332 6 Cl pz 33 -0.285595 6 Cl pz + 28 -0.223507 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684173D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.404736 6 Cl px 31 0.383674 6 Cl px + 37 -0.382716 6 Cl pz 33 -0.362806 6 Cl pz + 27 -0.183596 6 Cl px 29 0.173610 6 Cl pz + 36 -0.170983 6 Cl py 32 -0.162079 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684151D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.412087 6 Cl px 31 0.390648 6 Cl px + 37 0.319772 6 Cl pz 33 0.303133 6 Cl pz + 36 0.259698 6 Cl py 32 0.246196 6 Cl py + 27 -0.186934 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.434162D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.488535 5 H s 7 -0.270396 1 C px + 9 -0.247343 1 C pz 20 -0.194982 3 H s + 23 0.190320 5 H s 3 -0.188706 1 C px + 5 -0.172332 1 C pz 8 -0.171280 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.023073D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514718 2 F py 13 0.397419 2 F py + 18 0.369035 2 F pz 14 0.284936 2 F pz + 16 0.156061 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022989D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.486318 2 F pz 14 0.375496 2 F pz + 16 -0.363450 2 F px 12 -0.280628 2 F px + 17 -0.238475 2 F py 13 -0.184132 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022987D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.518672 2 F px 12 0.400478 2 F px + 17 -0.321977 2 F py 13 -0.248606 2 F py + 18 0.229742 2 F pz 14 0.177389 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.108889D-01 + MO Center= -1.0D-01, 1.9D+00, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.655364 3 H s 24 0.326189 5 H s + 19 0.303009 3 H s 6 -0.174895 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.772197D-02 + MO Center= -8.9D-01, 3.9D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.546566 5 H s 7 0.375741 1 C px + 9 0.302676 1 C pz 8 0.284368 1 C py + 20 -0.265545 3 H s 3 0.261903 1 C px + 5 0.206692 1 C pz 4 0.193988 1 C py + 23 0.173328 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.735924D-02 + MO Center= -3.1D-01, 4.3D-01, -6.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.605935 1 C py 4 0.363712 1 C py + 7 -0.329825 1 C px 3 -0.202929 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.955701D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.888686 4 H s 6 -1.207136 1 C s + 9 0.827158 1 C pz 7 -0.606540 1 C px + 5 0.232763 1 C pz 3 -0.177630 1 C px + 8 -0.161033 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299623D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861659 6 Cl s 34 -1.716958 6 Cl s + 26 -0.444428 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657407D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993717 6 Cl py 36 -0.922731 6 Cl py + 33 -0.598956 6 Cl pz 37 0.556169 6 Cl pz + 31 -0.436922 6 Cl px 35 0.405713 6 Cl px + 28 -0.288428 6 Cl py 29 0.173848 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666903D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.913426 6 Cl px 33 -0.844501 6 Cl pz + 35 -0.848569 6 Cl px 37 0.784537 6 Cl pz + 27 -0.265084 6 Cl px 29 0.245082 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667036D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.739145 6 Cl py 31 0.728484 6 Cl px + 33 0.694386 6 Cl pz 36 -0.686667 6 Cl py + 35 -0.676763 6 Cl px 37 -0.645086 6 Cl pz + 28 -0.214506 6 Cl py 27 -0.211412 6 Cl px + 29 -0.201516 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.180225D-01 + MO Center= -4.2D-01, 3.8D-01, -4.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077222 1 C pz 7 -0.793546 1 C px + 5 -0.702980 1 C pz 21 0.533319 4 H s + 3 0.521619 1 C px 6 -0.331828 1 C s + 22 0.269879 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228746D-01 + MO Center= -7.6D-02, 1.1D+00, -2.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.852260 1 C py 8 -0.720166 1 C py + 19 0.673176 3 H s 20 -0.462662 3 H s + 7 -0.217218 1 C px 21 0.194428 4 H s + 5 0.192784 1 C pz + + + center of mass + -------------- + x = 1.93713679 y = 0.20825219 z = 3.24734062 + + moments of inertia (a.u.) + ------------------ + 5178.792673827167 12.381815256893 -240.496236284740 + 12.381815256893 677.879967346750 -661.450819431074 + -240.496236284740 -661.450819431074 4785.173238774461 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.21 0.05 0.16 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.96 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.635651 0.000000 62.846223 + 1 0 1 0 -1.855140 0.000000 6.909998 + 1 0 0 1 -9.906541 0.000000 104.459070 + + 2 2 0 0 -34.695050 0.000000 201.897609 + 2 1 1 0 -13.472682 0.000000 2.014591 + 2 1 0 1 -25.066272 0.000000 331.291271 + 2 0 2 0 -206.811134 0.000000 2233.492430 + 2 0 1 1 -52.834927 0.000000 327.533571 + 2 0 0 2 -70.748882 0.000000 617.632182 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.568437 0.755015 -1.256834 0.044560 -0.010002 0.040405 + 2 F 2.697127 12.544183 6.473917 0.000025 0.000067 0.000062 + 3 H 0.622060 4.693486 1.471643 0.003799 0.017135 0.007960 + 4 H 0.653361 1.068299 -2.934385 0.002831 0.005605 -0.007842 + 5 H -4.007657 -0.349771 -3.867466 -0.051233 -0.012704 -0.040664 + 6 Cl 2.630291 -6.819397 3.474414 0.000018 -0.000101 0.000079 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09486414624553 + neb: sum0a,sum0b,sum0,sum0_old= 0.26745811898394267 0.25788024695018308 0.25788024695018308 0.26745811898394267 2 T 5.0000000000000010E-002 + neb: imax,Gmax= 35 0.20257662325669673 + + neb: Path Energy # 6 + neb: ---------------------------- + neb: 1 -595.65115723259021 + neb: 2 -595.50574289091014 + neb: 3 -595.58561802271390 + neb: 4 -595.57720790750409 + neb: 5 -595.51440657367277 + neb: 6 -595.37144862936123 + neb: 7 -595.25777621043801 + neb: 8 -595.16421847602294 + neb: 9 -595.09486414624553 + neb: 10 -595.04783025341237 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.595E+03 * + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.505743 +C -0.254831 0.544414 -0.381169 +F -0.004895 2.321415 0.829099 +H 0.128426 1.115499 0.293633 +H 0.270267 0.519419 -1.233986 +H -1.186793 0.410214 -0.130286 +Cl 0.343582 -0.786109 0.385132 + 6 +energy= -595.585618 +C -0.320374 0.535778 -0.621635 +F 0.249550 2.513837 1.456581 +H -0.087545 1.393374 -0.049613 +H 0.432960 0.499133 -1.342223 +H -1.205202 0.373712 -0.075869 +Cl 0.405929 -0.967582 0.644479 + 6 +energy= -595.577208 +C -0.310692 0.522540 -0.588109 +F 0.574558 3.213560 1.770878 +H -0.142265 1.458656 0.048452 +H 0.408698 0.512535 -1.412706 +H -1.399430 0.362378 -0.400451 +Cl 0.522599 -1.398401 0.791076 + 6 +energy= -595.514407 +C -0.289290 0.497269 -0.555150 +F 0.551188 3.967902 1.854191 +H -0.017683 1.564476 0.210770 +H 0.397223 0.518785 -1.421829 +H -1.420463 0.200990 -1.012748 +Cl 0.532190 -1.629314 0.786483 + 6 +energy= -595.371449 +C -0.331170 0.484146 -0.630950 +F 0.842108 4.568059 2.194358 +H 0.111036 1.780163 0.317012 +H 0.403084 0.523481 -1.433861 +H -1.608119 -0.021214 -1.228562 +Cl 0.813452 -2.148054 0.927673 + 6 +energy= -595.257776 +C -0.317298 0.437461 -0.653303 +F 1.023234 5.217305 2.607863 +H 0.189415 1.984265 0.487690 +H 0.403149 0.520573 -1.441825 +H -1.771921 -0.036576 -1.487705 +Cl 1.060290 -2.636022 1.298229 + 6 +energy= -595.164218 +C -0.310515 0.418953 -0.660220 +F 1.236162 5.873899 3.037207 +H 0.262040 2.210591 0.635627 +H 0.374861 0.545439 -1.494600 +H -1.949444 -0.098043 -1.773731 +Cl 1.266515 -3.122988 1.652713 + 6 +energy= -595.094864 +C -0.300804 0.399537 -0.665088 +F 1.427257 6.638093 3.425848 +H 0.329180 2.483685 0.778760 +H 0.345744 0.565319 -1.552809 +H -2.120760 -0.185091 -2.046574 +Cl 1.391889 -3.608668 1.838580 + 6 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 6 -595.371524 -595.514407 -595.651157 -595.047830 0.20258 0.03785 0.00193 0.00026 426.8 + + + it,converged= 6 F + neb: iteration # 7 + neb: using fixed point + neb: ||,= 5.0781910849256463E-002 0.25788024695018308 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47980739 1.02581450 -0.72255555 2.000 + 2 -0.01004498 4.39804089 1.56469296 1.720 + 3 0.24821048 2.11577299 0.56497982 1.300 + 4 0.50740221 0.98380706 -2.33814595 1.300 + 5 -2.25440894 0.77668125 -0.25231265 1.300 + 6 0.65692608 -1.50578829 0.73269478 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 89.873 angstrom**2 + molecular volume = 55.664 angstrom**3 + G(cav/disp) = 1.309 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 427.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 427.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5147957857 4.42D-02 1.01D-02 427.3 + 2 -595.5148757763 9.22D-04 6.20D-04 427.5 + 3 -595.5148759527 1.38D-04 1.04D-04 427.7 + 4 -595.5148759574 2.33D-05 1.74D-05 427.9 + 5 -595.5148759568 3.93D-06 2.94D-06 428.1 + 6 -595.5148759579 6.54D-07 4.80D-07 428.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5148759579 + (electrostatic) solvation energy = 595.5148759579 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.514875957868 + One-electron energy = -1045.621383855459 + Two-electron energy = 340.669961118029 + Nuclear repulsion energy = 102.498847062805 + COSMO energy = 6.937699716757 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0517 + 2 -25.8285 + 3 -11.1041 + 4 -10.4540 + 5 -7.9184 + 6 -7.9133 + 7 -7.9132 + 8 -1.2801 + 9 -1.1644 + 10 -0.8696 + 11 -0.6569 + 12 -0.6213 + 13 -0.5020 + 14 -0.4236 + 15 -0.4144 + 16 -0.3694 + 17 -0.3666 + 18 -0.2891 + 19 0.2905 + 20 0.3353 + 21 0.3853 + 22 0.5094 + 23 0.7657 + 24 0.8278 + 25 0.8357 + 26 0.8837 + 27 0.9405 + 28 1.0283 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280123D+00 + MO Center= -2.0D-03, 2.2D+00, 7.8D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.789963 2 F s 10 -0.244835 2 F s + 11 0.223913 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.164423D+00 + MO Center= 1.1D-01, -1.9D-01, 1.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.455436 6 Cl s 6 0.421670 1 C s + 26 -0.362578 6 Cl s 34 0.292404 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.696234D-01 + MO Center= -2.3D-03, 2.9D-02, -9.4D-03, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572328 1 C s 34 -0.465904 6 Cl s + 30 -0.362498 6 Cl s 26 0.294526 6 Cl s + 1 -0.168780 1 C s 2 0.158657 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.568825D-01 + MO Center= -1.9D-01, 3.8D-01, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.274304 1 C px 5 -0.243659 1 C pz + 7 0.228325 1 C px 21 0.224259 4 H s + 9 -0.208377 1 C pz 23 -0.190600 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.213342D-01 + MO Center= -1.5D-01, 6.2D-01, -2.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.211739 1 C pz 19 0.208674 3 H s + 3 0.197015 1 C px 4 0.187520 1 C py + 9 0.179454 1 C pz 7 0.168352 1 C px + 8 0.156578 1 C py 15 -0.153104 2 F s + 17 -0.150658 2 F py + + Vector 13 Occ=2.000000D+00 E=-5.019982D-01 + MO Center= 1.2D-01, -1.6D-01, 1.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.409375 6 Cl py 36 0.257536 6 Cl py + 34 -0.222111 6 Cl s 4 -0.213412 1 C py + 33 -0.214383 6 Cl pz 8 -0.192009 1 C py + 28 -0.190159 6 Cl py 31 -0.155367 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.236300D-01 + MO Center= 2.6D-01, -1.3D-01, 4.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.443983 6 Cl pz 37 0.409209 6 Cl pz + 32 0.250272 6 Cl py 36 0.247666 6 Cl py + 17 0.214737 2 F py 29 -0.205238 6 Cl pz + 13 0.180590 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.144500D-01 + MO Center= 2.5D-01, -5.8D-01, 3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512201 6 Cl px 35 0.487233 6 Cl px + 27 -0.236642 6 Cl px 33 -0.234334 6 Cl pz + 37 -0.225811 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.693837D-01 + MO Center= -5.4D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.428254 2 F pz 16 -0.387801 2 F px + 14 0.339242 2 F pz 12 -0.307747 2 F px + 17 -0.271908 2 F py 13 -0.216387 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.666321D-01 + MO Center= -1.3D-03, 2.2D+00, 8.0D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.493638 2 F px 12 0.395002 2 F px + 18 0.343955 2 F pz 20 0.284183 3 H s + 14 0.268738 2 F pz 6 -0.174976 1 C s + 17 -0.162971 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.890786D-01 + MO Center= 3.6D-03, 1.4D+00, 4.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.446426 2 F py 6 0.361417 1 C s + 13 0.349465 2 F py 18 0.275815 2 F pz + 36 -0.248187 6 Cl py 9 0.242848 1 C pz + 32 -0.224736 6 Cl py 4 0.219450 1 C py + 14 0.215714 2 F pz 8 0.213059 1 C py + + Vector 19 Occ=0.000000D+00 E= 2.904848D-01 + MO Center= -3.6D-02, -7.0D-02, -8.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.944399 1 C s 34 -1.116914 6 Cl s + 8 -1.048343 1 C py 36 -0.992647 6 Cl py + 37 0.621831 6 Cl pz 24 -0.558050 5 H s + 35 0.472174 6 Cl px 22 -0.457571 4 H s + 9 0.390345 1 C pz 4 -0.277179 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.352914D-01 + MO Center= -3.7D-01, 4.5D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.720230 1 C s 22 -1.320271 4 H s + 24 -1.307120 5 H s 9 -0.652790 1 C pz + 7 -0.492666 1 C px 36 0.303764 6 Cl py + 8 0.296342 1 C py 30 0.263192 6 Cl s + 34 0.177334 6 Cl s 20 -0.158444 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.853484D-01 + MO Center= -5.1D-01, 3.9D-01, -7.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.991327 5 H s 22 1.958034 4 H s + 7 -1.510623 1 C px 9 1.204905 1 C pz + 3 -0.207953 1 C px 20 -0.195878 3 H s + 6 0.161283 1 C s 5 0.156878 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.094404D-01 + MO Center= 1.8D-01, 7.6D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.755534 3 H s 6 -1.657569 1 C s + 9 -1.208710 1 C pz 8 -0.854738 1 C py + 7 -0.797691 1 C px 34 0.596282 6 Cl s + 15 -0.554375 2 F s 30 -0.510923 6 Cl s + 24 -0.427502 5 H s 17 0.330798 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.656669D-01 + MO Center= 4.6D-01, -1.2D+00, 4.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.440606 6 Cl s 30 1.333517 6 Cl s + 32 -0.766983 6 Cl py 36 0.578903 6 Cl py + 20 0.426080 3 H s 8 -0.409440 1 C py + 6 -0.378092 1 C s 26 -0.297730 6 Cl s + 31 0.240757 6 Cl px 33 0.232975 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.277735D-01 + MO Center= 2.5D-01, -8.2D-01, 2.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.026682 6 Cl pz 33 0.967562 6 Cl pz + 35 -0.670993 6 Cl px 31 0.623723 6 Cl px + 34 0.477445 6 Cl s 32 0.317629 6 Cl py + 30 -0.288983 6 Cl s 29 -0.274332 6 Cl pz + 6 -0.215227 1 C s 9 -0.189568 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356717D-01 + MO Center= 3.8D-01, -8.2D-01, 4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.036210 6 Cl px 31 1.010853 6 Cl px + 37 0.730835 6 Cl pz 33 -0.697662 6 Cl pz + 27 -0.286921 6 Cl px 24 -0.265532 5 H s + 22 0.254261 4 H s 29 0.197538 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.837181D-01 + MO Center= -3.2D-01, 1.0D-01, -3.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.434124 6 Cl s 30 -1.053606 6 Cl s + 36 0.779487 6 Cl py 8 0.663878 1 C py + 20 -0.575173 3 H s 9 0.550056 1 C pz + 7 0.539314 1 C px 37 -0.520985 6 Cl pz + 35 -0.517918 6 Cl px 32 -0.449781 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.405366D-01 + MO Center= 3.1D-01, 2.7D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.527860 6 Cl s 20 1.505849 3 H s + 36 -1.327816 6 Cl py 30 0.985082 6 Cl s + 7 0.758234 1 C px 32 0.699919 6 Cl py + 15 -0.393384 2 F s 3 -0.384671 1 C px + 19 -0.354137 3 H s 24 0.297534 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.028307D+00 + MO Center= -3.9D-02, 6.4D-01, -3.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.250850 1 C pz 7 -1.013635 1 C px + 8 -0.942251 1 C py 34 -0.816421 6 Cl s + 5 -0.598621 1 C pz 36 -0.579866 6 Cl py + 21 0.567641 4 H s 22 0.565655 4 H s + 4 0.551813 1 C py 20 0.461526 3 H s + + + center of mass + -------------- + x = 0.22485483 y = 0.68293850 z = 0.64698786 + + moments of inertia (a.u.) + ------------------ + 481.882112444842 52.663184104787 -10.175351337061 + 52.663184104787 68.378295351614 -51.469222308703 + -10.175351337061 -51.469222308703 453.125642160748 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.99 1.99 0.38 1.76 1.26 1.60 + 2 F 9 9.80 1.98 0.42 2.49 1.56 3.35 + 3 H 1 0.54 0.47 0.07 + 4 H 1 0.76 0.51 0.25 + 5 H 1 0.75 0.52 0.23 + 6 Cl 17 17.16 2.00 1.96 5.91 1.10 3.08 0.86 2.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.345853 0.000000 6.699698 + 1 0 1 0 -2.584281 0.000000 24.015115 + 1 0 0 1 -1.617266 0.000000 20.177236 + + 2 2 0 0 -19.346185 0.000000 14.120006 + 2 1 1 0 0.672243 0.000000 -20.893636 + 2 1 0 1 -0.808722 0.000000 9.643886 + 2 0 2 0 -36.797234 0.000000 224.992024 + 2 0 1 1 -4.953521 0.000000 37.430308 + 2 0 0 2 -21.748632 0.000000 40.142994 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.479807 1.025814 -0.722556 -0.003499 0.028393 0.060048 + 2 F -0.010045 4.398041 1.564693 -0.005262 -0.078216 -0.051791 + 3 H 0.248210 2.115773 0.564980 -0.020930 -0.102517 -0.027922 + 4 H 0.507402 0.983807 -2.338146 0.001337 -0.018786 0.076627 + 5 H -2.254409 0.776681 -0.252313 0.101859 -0.018232 0.023225 + 6 Cl 0.656926 -1.505788 0.732695 -0.073506 0.189357 -0.080187 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.51487595786830 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60337296 1.01377325 -1.17047979 2.000 + 2 0.47572871 4.75429260 2.76163239 1.720 + 3 -0.16623172 2.63984603 -0.09591900 1.300 + 4 0.81892204 0.94085103 -2.54298760 1.300 + 5 -2.28317831 0.70384878 -0.14816862 1.300 + 6 0.76958714 -1.83176089 1.22210367 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.704 angstrom**2 + molecular volume = 65.231 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 428.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 428.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5869673511 1.27D-02 2.99D-03 428.4 + 2 -595.5869789920 1.72D-04 7.36D-05 428.6 + 3 -595.5869789953 1.06D-05 7.16D-06 428.8 + 4 -595.5869790002 1.10D-06 7.43D-07 429.0 + 5 -595.5869790112 1.39D-07 7.11D-08 429.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5869790112 + (electrostatic) solvation energy = 595.5869790112 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.586979011234 + One-electron energy = -1010.340519341079 + Two-electron energy = 323.097326382796 + Nuclear repulsion energy = 84.775592286383 + COSMO energy = 6.880621660666 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0590 + 2 -25.8086 + 3 -11.2322 + 4 -10.4504 + 5 -7.9139 + 6 -7.9114 + 7 -7.9112 + 8 -1.2353 + 9 -1.0669 + 10 -0.9325 + 11 -0.6849 + 12 -0.5588 + 13 -0.4456 + 14 -0.4260 + 15 -0.4166 + 16 -0.3458 + 17 -0.3453 + 18 -0.3285 + 19 0.1223 + 20 0.2547 + 21 0.3825 + 22 0.4260 + 23 0.7302 + 24 0.8100 + 25 0.8409 + 26 0.8798 + 27 0.9272 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.235289D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828327 2 F s 10 -0.253168 2 F s + 11 0.229388 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066915D+00 + MO Center= 1.5D-01, -4.3D-01, 2.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.470590 6 Cl s 34 0.394858 6 Cl s + 26 -0.378037 6 Cl s 6 0.361573 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.325043D-01 + MO Center= -5.7D-02, 1.3D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.538490 1 C s 34 -0.368729 6 Cl s + 30 -0.333209 6 Cl s 26 0.277243 6 Cl s + 2 0.181983 1 C s 1 -0.175524 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.849385D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309074 1 C px 7 0.277776 1 C px + 5 -0.255418 1 C pz 21 0.235760 4 H s + 9 -0.231919 1 C pz 23 -0.203523 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.587566D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315444 1 C py 8 0.273074 1 C py + 19 0.236426 3 H s 20 0.179356 3 H s + 5 0.172098 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.455926D-01 + MO Center= 2.2D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465773 6 Cl py 36 0.416366 6 Cl py + 28 -0.220109 6 Cl py 33 -0.208391 6 Cl pz + 37 -0.177574 6 Cl pz 9 0.163273 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.260431D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.393927 6 Cl pz 31 0.389311 6 Cl px + 35 0.368174 6 Cl px 37 -0.369944 6 Cl pz + 32 -0.186185 6 Cl py 29 0.183725 6 Cl pz + 27 -0.181657 6 Cl px 36 -0.177112 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.165722D-01 + MO Center= 3.1D-01, -7.0D-01, 5.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.414738 6 Cl px 35 0.392012 6 Cl px + 33 0.306448 6 Cl pz 37 0.285295 6 Cl pz + 32 0.202692 6 Cl py 27 -0.193370 6 Cl px + 36 0.193122 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.458005D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.617843 2 F px 12 0.489411 2 F px + 18 -0.170882 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.452828D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532876 2 F py 13 0.421774 2 F py + 18 -0.327204 2 F pz 14 -0.259816 2 F pz + 16 -0.152692 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.285090D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485899 2 F pz 14 0.393096 2 F pz + 17 0.328928 2 F py 20 -0.323022 3 H s + 6 0.283939 1 C s 13 0.267375 2 F py + 8 0.209629 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.222991D-01 + MO Center= -1.5D-01, 1.9D-01, -3.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.563690 1 C pz 8 -0.510579 1 C py + 36 -0.449065 6 Cl py 7 0.408486 1 C px + 37 0.364207 6 Cl pz 34 -0.313810 6 Cl s + 6 0.311411 1 C s 4 -0.240663 1 C py + 5 0.235433 1 C pz 32 -0.219153 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.547197D-01 + MO Center= -4.2D-01, 3.9D-01, -6.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.746454 1 C s 24 -1.193276 5 H s + 22 -1.117454 4 H s 8 -0.332400 1 C py + 9 -0.159415 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.825097D-01 + MO Center= -3.6D-01, 3.7D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.034500 4 H s 24 -1.941515 5 H s + 7 -1.499002 1 C px 9 1.178295 1 C pz + 3 -0.250275 1 C px 5 0.182698 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.259997D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.044491 3 H s 6 -1.468596 1 C s + 8 -0.947154 1 C py 9 -0.651346 1 C pz + 7 -0.265847 1 C px 15 -0.227548 2 F s + 30 -0.228253 6 Cl s 18 0.225679 2 F pz + 4 -0.217740 1 C py 34 0.180277 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.302033D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.660736 6 Cl s 34 -1.597236 6 Cl s + 32 -0.393276 6 Cl py 26 -0.382250 6 Cl s + 36 0.309061 6 Cl py 20 0.281870 3 H s + 33 0.246948 6 Cl pz 6 -0.211465 1 C s + 31 0.209841 6 Cl px 37 -0.191866 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.100176D-01 + MO Center= 2.5D-01, -6.2D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.763903 6 Cl pz 37 -0.700406 6 Cl pz + 32 0.641274 6 Cl py 36 -0.570293 6 Cl py + 31 0.427874 6 Cl px 35 -0.382742 6 Cl px + 19 0.246735 3 H s 5 0.233536 1 C pz + 9 -0.230830 1 C pz 29 -0.221521 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.408944D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.010096 6 Cl px 35 -0.985433 6 Cl px + 37 0.702395 6 Cl pz 33 -0.686565 6 Cl pz + 24 -0.334123 5 H s 27 -0.288184 6 Cl px + 22 0.205792 4 H s 29 0.195904 6 Cl pz + 36 -0.188633 6 Cl py 32 0.164834 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.797511D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.175558 6 Cl py 34 0.999585 6 Cl s + 32 -0.889129 6 Cl py 9 -0.708903 1 C pz + 30 -0.703877 6 Cl s 35 -0.509273 6 Cl px + 8 0.496063 1 C py 37 -0.448554 6 Cl pz + 5 0.434603 1 C pz 31 0.373417 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.271698D-01 + MO Center= -2.0D-01, -4.1D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.071366 1 C py 37 -0.757518 6 Cl pz + 34 0.720561 6 Cl s 4 -0.554764 1 C py + 33 0.523910 6 Cl pz 35 -0.520122 6 Cl px + 30 -0.515285 6 Cl s 19 -0.456818 3 H s + 7 0.410612 1 C px 22 -0.374854 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048825D+00 + MO Center= -3.3D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.751245 1 C py 4 0.685538 1 C py + 7 0.583481 1 C px 3 -0.527464 1 C px + 6 -0.519249 1 C s 5 -0.455502 1 C pz + 32 -0.413206 6 Cl py 36 0.371277 6 Cl py + 30 -0.313012 6 Cl s 33 0.308245 6 Cl pz + + + center of mass + -------------- + x = 0.39231273 y = 0.61968811 z = 1.13562389 + + moments of inertia (a.u.) + ------------------ + 672.149847542462 31.723853479854 -33.844914383699 + 31.723853479854 155.854788640873 -105.598396589210 + -33.844914383699 -105.598396589210 565.731656969899 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.51 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.63 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.064547 0.000000 12.113814 + 1 0 1 0 -2.567640 0.000000 22.015883 + 1 0 0 1 -3.479789 0.000000 35.820500 + + 2 2 0 0 -19.448838 0.000000 20.200878 + 2 1 1 0 -1.549266 0.000000 -8.554567 + 2 1 0 1 -2.652905 0.000000 30.321997 + 2 0 2 0 -41.047344 0.000000 274.986406 + 2 0 1 1 -11.106012 0.000000 70.240568 + 2 0 0 2 -26.620783 0.000000 108.747734 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.603373 1.013773 -1.170480 -0.030759 -0.014449 -0.075545 + 2 F 0.475729 4.754293 2.761632 0.001721 0.001477 0.007828 + 3 H -0.166232 2.639846 -0.095919 -0.025151 -0.024247 -0.028222 + 4 H 0.818922 0.940851 -2.542988 0.018432 0.020949 0.045519 + 5 H -2.283178 0.703849 -0.148169 0.049167 0.017927 0.051192 + 6 Cl 0.769587 -1.831761 1.222104 -0.013409 -0.001657 -0.000771 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58697901123412 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58752463 0.99292374 -1.10557543 2.000 + 2 1.08528465 6.07218614 3.34542719 1.720 + 3 -0.26707661 2.75319305 0.09149087 1.300 + 4 0.76999630 0.96620038 -2.66907147 1.300 + 5 -2.64174880 0.68238584 -0.75984794 1.300 + 6 0.98628533 -2.63920013 1.49261813 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.204 angstrom**2 + molecular volume = 71.482 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 429.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 429.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5784921266 1.23D-02 4.64D-03 429.3 + 2 -595.5785044129 1.96D-04 1.09D-04 429.5 + 3 -595.5785044214 2.89D-05 1.65D-05 429.7 + 4 -595.5785044270 5.55D-06 4.20D-06 429.9 + 5 -595.5785044195 1.28D-06 1.09D-06 430.1 + 6 -595.5785044230 3.35D-07 2.89D-07 430.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5785044230 + (electrostatic) solvation energy = 595.5785044230 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.578504423048 + One-electron energy = -978.454285020672 + Two-electron energy = 307.310878273725 + Nuclear repulsion energy = 69.233185409378 + COSMO energy = 6.331716914521 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0508 + 2 -25.7712 + 3 -11.3155 + 4 -10.4386 + 5 -7.9018 + 6 -7.9002 + 7 -7.9002 + 8 -1.2084 + 9 -1.0158 + 10 -0.9558 + 11 -0.6705 + 12 -0.5853 + 13 -0.4217 + 14 -0.4158 + 15 -0.4149 + 16 -0.3187 + 17 -0.3187 + 18 -0.3124 + 19 0.0379 + 20 0.2490 + 21 0.3069 + 22 0.3390 + 23 0.7148 + 24 0.7945 + 25 0.8145 + 26 0.8756 + 27 0.9364 + 28 0.9998 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208407D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840050 2 F s 10 -0.254253 2 F s + 11 0.226367 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.015797D+00 + MO Center= 3.0D-01, -8.8D-01, 4.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.500186 6 Cl s 34 0.454143 6 Cl s + 26 -0.404332 6 Cl s 6 0.306167 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.558267D-01 + MO Center= -1.3D-01, 1.6D-01, -2.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.550009 1 C s 34 -0.296937 6 Cl s + 30 -0.284083 6 Cl s 26 0.237880 6 Cl s + 2 0.203455 1 C s 1 -0.184869 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.704598D-01 + MO Center= -3.2D-01, 4.9D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.345512 1 C px 7 0.283290 1 C px + 21 0.238775 4 H s 5 -0.232082 1 C pz + 23 -0.203066 5 H s 9 -0.188691 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.853224D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.294648 1 C py 19 0.252590 3 H s + 8 0.244700 1 C py 5 0.239327 1 C pz + 20 0.202543 3 H s 9 0.193914 1 C pz + 3 0.164604 1 C px 23 -0.150024 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.217413D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.441877 6 Cl py 36 0.428881 6 Cl py + 33 -0.219356 6 Cl pz 37 -0.212874 6 Cl pz + 28 -0.210203 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.157601D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.476553 6 Cl px 35 0.455291 6 Cl px + 33 -0.331489 6 Cl pz 37 -0.316425 6 Cl pz + 27 -0.223284 6 Cl px 29 0.155313 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.149074D-01 + MO Center= 5.1D-01, -1.4D+00, 7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.394773 6 Cl pz 37 0.377480 6 Cl pz + 32 0.303682 6 Cl py 31 0.294983 6 Cl px + 36 0.288500 6 Cl py 35 0.282113 6 Cl px + 29 -0.185179 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187334D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618686 2 F px 12 0.483397 2 F px + 18 -0.150375 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.186645D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461628 2 F py 18 -0.455956 2 F pz + 13 0.360716 2 F py 14 -0.356243 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.124250D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.431397 2 F py 18 0.429709 2 F pz + 13 0.335085 2 F py 14 0.333614 2 F pz + 20 -0.236364 3 H s 16 0.192736 2 F px + 6 0.173903 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.793663D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.495174 1 C py 9 -0.416960 1 C pz + 6 -0.325580 1 C s 36 0.303859 6 Cl py + 4 0.284443 1 C py 7 -0.269933 1 C px + 5 -0.237848 1 C pz 32 0.210458 6 Cl py + 37 -0.210433 6 Cl pz 3 -0.153679 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.489996D-01 + MO Center= -5.6D-01, 4.5D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.714567 1 C s 24 -1.215972 5 H s + 22 -1.110445 4 H s 9 -0.390162 1 C pz + 7 -0.283852 1 C px 20 -0.185367 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.068763D-01 + MO Center= -1.6D-01, 1.3D+00, -1.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.752078 3 H s 6 -0.951773 1 C s + 8 -0.867880 1 C py 9 -0.532310 1 C pz + 7 -0.354438 1 C px 24 -0.262941 5 H s + 4 -0.237178 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.390068D-01 + MO Center= -4.2D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.703878 4 H s 24 -1.522066 5 H s + 7 -1.310096 1 C px 9 0.868398 1 C pz + 3 -0.275239 1 C px 20 -0.255503 3 H s + 5 0.179627 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148130D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755785 6 Cl s 34 -1.641965 6 Cl s + 26 -0.412382 6 Cl s 32 -0.249922 6 Cl py + 36 0.216787 6 Cl py 4 -0.170661 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.944733D-01 + MO Center= 2.2D-01, -7.5D-01, 3.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762624 6 Cl pz 37 -0.688902 6 Cl pz + 32 0.521204 6 Cl py 36 -0.461491 6 Cl py + 9 -0.405124 1 C pz 31 0.368344 6 Cl px + 5 0.339795 1 C pz 35 -0.333000 6 Cl px + 8 -0.308134 1 C py 19 0.273433 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.144694D-01 + MO Center= 4.5D-01, -1.2D+00, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007647 6 Cl px 35 -0.925551 6 Cl px + 33 -0.562455 6 Cl pz 37 0.522544 6 Cl pz + 7 -0.473848 1 C px 27 -0.292278 6 Cl px + 9 0.285821 1 C pz 21 0.206727 4 H s + 24 -0.195831 5 H s 3 0.187718 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.756277D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.074959 6 Cl py 32 1.017362 6 Cl py + 9 0.472821 1 C pz 34 -0.396340 6 Cl s + 21 0.379868 4 H s 23 0.351433 5 H s + 30 0.335573 6 Cl s 28 -0.288109 6 Cl py + 35 0.266878 6 Cl px 5 -0.251475 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.363665D-01 + MO Center= 2.5D-02, -4.0D-01, -8.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.743465 6 Cl pz 8 0.692173 1 C py + 33 0.693148 6 Cl pz 9 0.533080 1 C pz + 35 -0.498087 6 Cl px 5 -0.485385 1 C pz + 31 0.461353 6 Cl px 7 0.437855 1 C px + 19 -0.399987 3 H s 3 -0.362976 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.997859D-01 + MO Center= -2.4D-01, 5.3D-01, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.965159 1 C py 4 -0.801660 1 C py + 9 -0.627164 1 C pz 5 0.538925 1 C pz + 7 0.416328 1 C px 21 -0.328467 4 H s + 32 0.325476 6 Cl py 6 0.322264 1 C s + 19 -0.309767 3 H s 34 0.263073 6 Cl s + + + center of mass + -------------- + x = 0.66533689 y = 0.57142951 z = 1.43675044 + + moments of inertia (a.u.) + ------------------ + 1112.980956394126 0.861933887019 -62.229525016905 + 0.861933887019 208.256757413321 -175.498893753928 + -62.229525016905 -175.498893753928 980.120457438873 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.38 1.16 1.47 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.43 0.27 + 4 H 1 0.64 0.45 0.20 + 5 H 1 0.64 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.128007 0.000000 20.870436 + 1 0 1 0 -3.269105 0.000000 20.142595 + 1 0 0 1 -4.901186 0.000000 45.512472 + + 2 2 0 0 -20.163327 0.000000 36.851656 + 2 1 1 0 -5.270492 0.000000 9.765142 + 2 1 0 1 -4.567637 0.000000 61.528206 + 2 0 2 0 -58.246751 0.000000 465.149066 + 2 0 1 1 -17.986697 0.000000 106.426117 + 2 0 0 2 -30.620779 0.000000 153.644863 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587525 0.992924 -1.105575 0.002859 -0.052374 -0.054583 + 2 F 1.085285 6.072186 3.345427 0.004823 0.010241 0.011191 + 3 H -0.267077 2.753193 0.091491 -0.017124 0.031385 0.000240 + 4 H 0.769996 0.966200 -2.669071 0.023870 0.023443 -0.006688 + 5 H -2.641749 0.682386 -0.759848 -0.027411 0.022855 0.026896 + 6 Cl 0.986285 -2.639200 1.492618 0.012982 -0.035550 0.022945 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.57850442304823 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.54989149 0.94549871 -1.05116300 2.000 + 2 1.04488140 7.50470963 3.50749391 1.720 + 3 -0.03435578 2.95067709 0.39591923 1.300 + 4 0.75063037 0.97870411 -2.68453348 1.300 + 5 -2.67970514 0.37821377 -1.91130410 1.300 + 6 1.00757603 -3.08141859 1.48559415 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.978 angstrom**2 + molecular volume = 77.201 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 430.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 430.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5157699770 1.09D-02 3.47D-03 430.4 + 2 -595.5157813435 6.05D-04 4.36D-04 430.6 + 3 -595.5157815066 1.66D-04 1.28D-04 430.8 + 4 -595.5157815191 4.77D-05 3.71D-05 431.1 + 5 -595.5157815195 1.38D-05 1.07D-05 431.2 + 6 -595.5157815198 3.98D-06 3.10D-06 431.4 + 7 -595.5157815176 1.15D-06 9.04D-07 431.6 + 8 -595.5157815156 3.32D-07 2.53D-07 431.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5157815156 + (electrostatic) solvation energy = 595.5157815156 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.515781515608 + One-electron energy = -962.901478137578 + Two-electron energy = 299.706224950013 + Nuclear repulsion energy = 61.728929664987 + COSMO energy = 5.950542006971 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0460 + 2 -25.7525 + 3 -11.3532 + 4 -10.4335 + 5 -7.8967 + 6 -7.8953 + 7 -7.8953 + 8 -1.1975 + 9 -1.0017 + 10 -0.9360 + 11 -0.5984 + 12 -0.5839 + 13 -0.4132 + 14 -0.4117 + 15 -0.4113 + 16 -0.3067 + 17 -0.3067 + 18 -0.3049 + 19 0.0100 + 20 0.1925 + 21 0.2653 + 22 0.2963 + 23 0.7116 + 24 0.8000 + 25 0.8173 + 26 0.8859 + 27 0.9353 + 28 1.0065 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197481D+00 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842691 2 F s 10 -0.254355 2 F s + 11 0.224811 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.001718D+00 + MO Center= 4.5D-01, -1.4D+00, 6.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.545688 6 Cl s 34 0.509334 6 Cl s + 26 -0.444040 6 Cl s 6 0.194957 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.359880D-01 + MO Center= -1.7D-01, 3.5D-01, -6.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.608405 1 C s 2 0.216724 1 C s + 1 -0.199793 1 C s 34 -0.191284 6 Cl s + 30 -0.179606 6 Cl s 21 0.161613 4 H s + 26 0.151467 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-5.983814D-01 + MO Center= -5.1D-01, 4.1D-01, -7.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.387970 1 C px 7 0.322970 1 C px + 23 -0.221736 5 H s 21 0.204366 4 H s + 24 -0.193154 5 H s 22 0.157105 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.838865D-01 + MO Center= -1.9D-01, 8.3D-01, -3.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.323669 1 C pz 9 0.286736 1 C pz + 19 0.229045 3 H s 4 0.219774 1 C py + 20 0.218357 3 H s 8 0.209857 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.132116D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423375 6 Cl pz 37 0.414961 6 Cl pz + 32 -0.298154 6 Cl py 36 -0.298613 6 Cl py + 29 -0.200505 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.117183D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.561609 6 Cl px 35 0.540967 6 Cl px + 27 -0.263698 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.112953D-01 + MO Center= 5.1D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422995 6 Cl py 36 0.410884 6 Cl py + 33 0.370218 6 Cl pz 37 0.353188 6 Cl pz + 28 -0.199547 6 Cl py 29 -0.173007 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.066970D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.599060 2 F px 12 0.464108 2 F px + 17 -0.218484 2 F py 13 -0.169319 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.066789D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.533938 2 F pz 14 0.413644 2 F pz + 17 -0.296384 2 F py 13 -0.229681 2 F py + 16 -0.226564 2 F px 12 -0.175547 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.049206D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535809 2 F py 13 0.413573 2 F py + 18 0.347555 2 F pz 14 0.268169 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.978145D-03 + MO Center= -1.3D-01, 7.3D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.488442 1 C py 6 -0.425235 1 C s + 9 -0.348625 1 C pz 4 0.302920 1 C py + 36 0.269130 6 Cl py 5 -0.219895 1 C pz + 32 0.205956 6 Cl py 7 -0.168074 1 C px + 37 -0.166006 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.924917D-01 + MO Center= -4.4D-01, 1.0D+00, -2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.210193 1 C s 20 -1.058753 3 H s + 24 -0.762305 5 H s 8 0.487795 1 C py + 7 -0.280641 1 C px 22 -0.226674 4 H s + 4 0.187027 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.652963D-01 + MO Center= -8.8D-01, 6.0D-01, -6.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.339018 5 H s 20 -0.878080 3 H s + 7 0.747640 1 C px 9 0.615579 1 C pz + 8 0.568378 1 C py 6 -0.397207 1 C s + 3 0.232552 1 C px 5 0.188270 1 C pz + 4 0.181902 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.963255D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.901817 4 H s 6 -1.072647 1 C s + 9 0.823448 1 C pz 7 -0.780990 1 C px + 5 0.203473 1 C pz 3 -0.201185 1 C px + 24 -0.191388 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.115877D-01 + MO Center= 5.8D-01, -1.7D+00, 8.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.766963 6 Cl s 34 -1.641745 6 Cl s + 26 -0.417376 6 Cl s 32 -0.202125 6 Cl py + 36 0.186968 6 Cl py 4 -0.182372 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.000435D-01 + MO Center= 2.8D-01, -1.0D+00, 4.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.803440 6 Cl px 35 -0.728843 6 Cl px + 33 -0.652839 6 Cl pz 37 0.594159 6 Cl pz + 7 -0.449731 1 C px 9 0.402542 1 C pz + 3 0.327485 1 C px 21 0.316091 4 H s + 5 -0.273477 1 C pz 27 -0.234042 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.172828D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.724149 6 Cl pz 37 -0.674526 6 Cl pz + 32 0.666625 6 Cl py 31 0.637379 6 Cl px + 36 -0.617662 6 Cl py 35 -0.593719 6 Cl px + 9 -0.219682 1 C pz 29 -0.209685 6 Cl pz + 28 -0.193115 6 Cl py 27 -0.184548 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.858647D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.966256 6 Cl py 36 -0.944225 6 Cl py + 33 -0.527082 6 Cl pz 37 0.511471 6 Cl pz + 31 -0.393026 6 Cl px 35 0.384984 6 Cl px + 28 -0.276975 6 Cl py 34 -0.253020 6 Cl s + 30 0.251636 6 Cl s 4 -0.208302 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.353401D-01 + MO Center= -1.4D-01, -1.2D-01, -3.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.868816 1 C px 9 -0.855351 1 C pz + 35 -0.546742 6 Cl px 5 0.539702 1 C pz + 3 -0.523786 1 C px 31 0.506691 6 Cl px + 37 0.464864 6 Cl pz 21 -0.461273 4 H s + 33 -0.447783 6 Cl pz 6 0.247055 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.006527D+00 + MO Center= -3.6D-01, 7.2D-01, -6.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.733171 1 C pz 4 0.630429 1 C py + 7 0.626548 1 C px 8 -0.618802 1 C py + 3 -0.526636 1 C px 5 -0.507386 1 C pz + 34 -0.500471 6 Cl s 23 0.410947 5 H s + 30 0.378512 6 Cl s 36 -0.313972 6 Cl py + + + center of mass + -------------- + x = 0.67411029 y = 0.73214331 z = 1.47468450 + + moments of inertia (a.u.) + ------------------ + 1570.899411301732 0.265771356740 -63.440482141023 + 0.265771356740 221.558577465559 -251.397912030173 + -63.440482141023 -251.397912030173 1421.993352916433 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.39 1.27 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.66 0.37 0.29 + 6 Cl 17 17.69 2.00 1.96 5.91 1.08 2.91 0.95 2.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.152886 0.000000 21.269946 + 1 0 1 0 -4.370607 0.000000 25.138858 + 1 0 0 1 -5.425055 0.000000 46.315649 + + 2 2 0 0 -20.562808 0.000000 36.644285 + 2 1 1 0 -5.785109 0.000000 14.293045 + 2 1 0 1 -3.561848 0.000000 64.991861 + 2 0 2 0 -79.808096 0.000000 683.474597 + 2 0 1 1 -23.641122 0.000000 150.937718 + 2 0 0 2 -31.547896 0.000000 165.887669 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.549891 0.945499 -1.051163 0.026433 -0.058585 0.011569 + 2 F 1.044881 7.504710 3.507494 0.001189 0.005593 0.003978 + 3 H -0.034356 2.950677 0.395919 0.024634 0.082248 0.036164 + 4 H 0.750630 0.978704 -2.684533 0.000729 0.016862 -0.024331 + 5 H -2.679705 0.378214 -1.911304 -0.067000 -0.010296 -0.050084 + 6 Cl 1.007576 -3.081419 1.485594 0.014015 -0.035824 0.022704 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51578151560761 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.63338940 0.91437781 -1.18646914 2.000 + 2 1.59378473 8.64109632 4.15228333 1.720 + 3 0.20770748 3.35837706 0.59729729 1.300 + 4 0.76444680 0.99518936 -2.71190379 1.300 + 5 -3.03296674 -0.03779796 -2.31962612 1.300 + 6 1.54062346 -4.06594836 1.75271611 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.356 angstrom**2 + molecular volume = 85.665 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 431.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 431.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3707543840 2.78D-02 1.32D-02 431.9 + 2 -595.3708994164 2.70D-03 1.57D-03 432.1 + 3 -595.3709010233 4.29D-04 2.32D-04 432.3 + 4 -595.3709010785 8.70D-05 5.73D-05 432.5 + 5 -595.3709010745 2.26D-05 1.67D-05 432.7 + 6 -595.3709010849 6.61D-06 5.01D-06 432.9 + 7 -595.3709010747 2.02D-06 1.50D-06 433.1 + 8 -595.3709010700 6.29D-07 4.46D-07 433.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3709010700 + (electrostatic) solvation energy = 595.3709010700 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.370901070032 + One-electron energy = -943.300792476343 + Two-electron energy = 290.372944282858 + Nuclear repulsion energy = 51.617775573536 + COSMO energy = 5.939171549918 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9930 + 2 -25.7445 + 3 -11.3990 + 4 -10.3816 + 5 -7.8446 + 6 -7.8443 + 7 -7.8442 + 8 -1.1922 + 9 -0.9562 + 10 -0.9329 + 11 -0.5842 + 12 -0.5329 + 13 -0.3766 + 14 -0.3750 + 15 -0.3731 + 16 -0.3011 + 17 -0.3011 + 18 -0.3008 + 19 -0.0301 + 20 0.0686 + 21 0.1741 + 22 0.2832 + 23 0.7117 + 24 0.8250 + 25 0.8344 + 26 0.8566 + 27 0.9024 + 28 0.9911 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192213D+00 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843324 2 F s 10 -0.254356 2 F s + 11 0.224317 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.562007D-01 + MO Center= 7.5D-01, -2.0D+00, 8.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.541232 6 Cl s 34 0.539445 6 Cl s + 26 -0.450362 6 Cl s 6 0.161508 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.329044D-01 + MO Center= -9.4D-02, 3.3D-01, -7.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.608544 1 C s 2 0.227377 1 C s + 1 -0.201943 1 C s 21 0.195067 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.841913D-01 + MO Center= -5.8D-01, 4.0D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.355246 1 C px 7 0.304840 1 C px + 6 -0.252917 1 C s 21 0.220364 4 H s + 5 -0.193569 1 C pz 24 -0.190435 5 H s + 22 0.176295 4 H s 23 -0.163736 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.329460D-01 + MO Center= -3.0D-01, 8.2D-01, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.298688 1 C pz 5 0.280105 1 C pz + 8 0.247977 1 C py 20 0.242351 3 H s + 4 0.212476 1 C py 19 0.185781 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.766208D-01 + MO Center= 8.1D-01, -2.1D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.510218 6 Cl px 31 0.495079 6 Cl px + 27 -0.235691 6 Cl px 36 0.202565 6 Cl py + 32 0.194621 6 Cl py 37 -0.176189 6 Cl pz + 33 -0.169741 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.749560D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.545981 6 Cl pz 33 0.529126 6 Cl pz + 29 -0.252031 6 Cl pz 35 0.159416 6 Cl px + 31 0.152890 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.731106D-01 + MO Center= 7.8D-01, -2.1D+00, 8.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.527016 6 Cl py 32 0.505119 6 Cl py + 28 -0.241304 6 Cl py 35 -0.212393 6 Cl px + 31 -0.203267 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.011462D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.497373 2 F px 12 0.384201 2 F px + 17 -0.313531 2 F py 18 0.282196 2 F pz + 13 -0.242194 2 F py 14 0.217983 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.011443D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.471846 2 F pz 16 -0.399068 2 F px + 14 0.364482 2 F pz 12 -0.308266 2 F px + 17 -0.208377 2 F py 13 -0.160966 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.008234D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532375 2 F py 13 0.410998 2 F py + 18 0.350668 2 F pz 14 0.270712 2 F pz + + Vector 19 Occ=0.000000D+00 E=-3.006772D-02 + MO Center= -2.9D-01, 4.1D-01, -4.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.412780 1 C py 6 0.406523 1 C s + 9 0.337491 1 C pz 20 -0.304333 3 H s + 4 -0.268183 1 C py 24 -0.234893 5 H s + 5 0.231752 1 C pz 7 0.152111 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.855000D-02 + MO Center= -3.7D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.730919 3 H s 6 -0.607110 1 C s + 24 0.462858 5 H s 8 -0.459579 1 C py + 4 -0.250838 1 C py 7 0.246068 1 C px + 19 0.190780 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.741045D-01 + MO Center= -9.5D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.021588 5 H s 20 -0.578639 3 H s + 7 0.555871 1 C px 9 0.460889 1 C pz + 8 0.421233 1 C py 6 -0.332654 1 C s + 3 0.252194 1 C px 5 0.198810 1 C pz + 4 0.196900 1 C py 23 0.159481 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.831692D-01 + MO Center= 3.9D-01, 5.2D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.931629 4 H s 6 -1.217167 1 C s + 9 0.766648 1 C pz 7 -0.760852 1 C px + 3 -0.210754 1 C px 5 0.194544 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.116762D-01 + MO Center= 6.7D-01, -1.8D+00, 6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.719588 6 Cl s 34 -1.577840 6 Cl s + 26 -0.412627 6 Cl s 4 -0.291657 1 C py + 5 0.184247 1 C pz 8 0.160725 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.249991D-01 + MO Center= 5.9D-01, -1.7D+00, 6.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769090 6 Cl py 36 -0.678278 6 Cl py + 33 -0.632357 6 Cl pz 37 0.562427 6 Cl pz + 30 -0.494521 6 Cl s 34 0.477166 6 Cl s + 4 -0.411146 1 C py 7 -0.329332 1 C px + 8 0.283860 1 C py 3 0.277850 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.343913D-01 + MO Center= 3.5D-01, -1.1D+00, 3.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.770646 6 Cl px 35 -0.701649 6 Cl px + 9 0.647860 1 C pz 7 -0.505604 1 C px + 33 -0.479900 6 Cl pz 5 -0.468493 1 C pz + 37 0.444167 6 Cl pz 21 0.346203 4 H s + 3 0.288980 1 C px 32 -0.280787 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.565757D-01 + MO Center= 7.8D-01, -2.0D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.736983 6 Cl px 32 0.706695 6 Cl py + 35 -0.686329 6 Cl px 33 0.665631 6 Cl pz + 36 -0.657258 6 Cl py 37 -0.619739 6 Cl pz + 27 -0.213675 6 Cl px 28 -0.204944 6 Cl py + 29 -0.192984 6 Cl pz 9 -0.176329 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.023799D-01 + MO Center= 9.1D-02, -6.3D-01, 9.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.817451 1 C pz 7 -0.711254 1 C px + 33 0.580833 6 Cl pz 31 -0.555650 6 Cl px + 37 -0.556643 6 Cl pz 35 0.536138 6 Cl px + 5 -0.513526 1 C pz 21 0.443014 4 H s + 3 0.417176 1 C px 6 -0.255316 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.910776D-01 + MO Center= -3.8D-01, 6.3D-01, -4.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.918814 3 H s 24 0.895240 5 H s + 7 0.878379 1 C px 8 0.856690 1 C py + 9 0.640336 1 C pz 4 -0.591552 1 C py + 3 -0.568354 1 C px 19 0.469530 3 H s + 5 -0.448848 1 C pz 23 -0.375557 5 H s + + + center of mass + -------------- + x = 1.07950133 y = 0.54076166 z = 1.76068082 + + moments of inertia (a.u.) + ------------------ + 2250.111437633455 3.039495035973 -103.170357781995 + 3.039495035973 316.779716416052 -353.148833908944 + -103.170357781995 -353.148833908944 2064.489855978076 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.57 0.21 0.36 + 4 H 1 0.66 0.46 0.19 + 5 H 1 0.60 0.26 0.34 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.628877 0.000000 34.673513 + 1 0 1 0 -3.502952 0.000000 18.450780 + 1 0 0 1 -7.028452 0.000000 55.613677 + + 2 2 0 0 -22.641043 0.000000 75.444700 + 2 1 1 0 -7.396897 0.000000 15.556830 + 2 1 0 1 -6.771289 0.000000 115.060584 + 2 0 2 0 -105.667919 0.000000 970.346872 + 2 0 1 1 -29.380019 0.000000 194.658300 + 2 0 0 2 -37.134166 0.000000 228.935452 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.633389 0.914378 -1.186469 0.105698 0.009428 -0.086595 + 2 F 1.593785 8.641096 4.152283 0.000242 0.000883 0.000590 + 3 H 0.207707 3.358377 0.597297 0.032113 0.084044 0.040971 + 4 H 0.764447 0.995189 -2.711904 -0.059051 -0.060943 0.056645 + 5 H -3.032967 -0.037798 -2.319626 -0.081089 -0.024581 -0.055439 + 6 Cl 1.540623 -4.065948 1.752716 0.002087 -0.008832 0.043827 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37090107003189 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60660216 0.83311204 -1.23585535 2.000 + 2 1.93506887 9.86370882 4.93103984 1.720 + 3 0.35620523 3.74438397 0.91913738 1.300 + 4 0.76346792 0.98245634 -2.72571056 1.300 + 5 -3.34209532 -0.06796902 -2.80771212 1.300 + 6 2.00495832 -4.98444388 2.45553308 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 22, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 148 + molecular surface = 153.054 angstrom**2 + molecular volume = 91.802 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 433.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 433.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2600046745 8.01D-03 3.16D-03 433.4 + 2 -595.2600126157 2.00D-04 1.54D-04 433.6 + 3 -595.2600126350 8.31D-05 6.61D-05 433.9 + 4 -595.2600126360 3.83D-05 3.01D-05 434.2 + 5 -595.2600126292 1.78D-05 1.39D-05 434.4 + 6 -595.2600126362 8.30D-06 6.48D-06 434.6 + 7 -595.2600126500 3.85D-06 3.01D-06 434.8 + 8 -595.2600126276 1.79D-06 1.42D-06 434.9 + 9 -595.2600126316 8.37D-07 6.68D-07 435.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2600126316 + (electrostatic) solvation energy = 595.2600126316 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.260012631604 + One-electron energy = -929.171712405463 + Two-electron energy = 283.540693171321 + Nuclear repulsion energy = 44.342122248424 + COSMO energy = 6.028884354114 + + Time for solution = 1.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9798 + 2 -25.7448 + 3 -11.3855 + 4 -10.3692 + 5 -7.8321 + 6 -7.8321 + 7 -7.8321 + 8 -1.1929 + 9 -0.9472 + 10 -0.9127 + 11 -0.5437 + 12 -0.4608 + 13 -0.3694 + 14 -0.3692 + 15 -0.3684 + 16 -0.3018 + 17 -0.3018 + 18 -0.3017 + 19 -0.0561 + 20 0.0371 + 21 0.1076 + 22 0.3027 + 23 0.7241 + 24 0.8324 + 25 0.8591 + 26 0.8653 + 27 0.8878 + 28 0.9774 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192866D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843397 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.472209D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564094 6 Cl s 30 0.554883 6 Cl s + 26 -0.465108 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.126526D-01 + MO Center= -8.5D-02, 4.7D-01, -9.6D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.611600 1 C s 2 0.238128 1 C s + 21 0.222755 4 H s 1 -0.206300 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.436556D-01 + MO Center= -5.6D-01, 4.3D-01, -7.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.368466 1 C s 3 -0.323040 1 C px + 7 -0.279494 1 C px 5 0.240379 1 C pz + 21 -0.218812 4 H s 24 0.188869 5 H s + 9 0.184976 1 C pz 22 -0.180942 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.607617D-01 + MO Center= -4.2D-01, 7.4D-01, -5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.302067 1 C pz 20 0.267001 3 H s + 5 0.254831 1 C pz 8 0.227561 1 C py + 24 -0.222653 5 H s 7 0.196164 1 C px + 4 0.178093 1 C py 19 0.156183 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.693667D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.430165 6 Cl pz 33 0.408527 6 Cl pz + 35 -0.390919 6 Cl px 31 -0.371865 6 Cl px + 29 -0.195410 6 Cl pz 27 0.177808 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.692323D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.352087 6 Cl py 32 0.334930 6 Cl py + 35 0.330997 6 Cl px 37 0.323813 6 Cl pz + 31 0.314817 6 Cl px 33 0.307984 6 Cl pz + 28 -0.160148 6 Cl py 27 -0.150536 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.684421D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.461596 6 Cl py 32 0.437329 6 Cl py + 35 -0.275550 6 Cl px 31 -0.261531 6 Cl px + 37 -0.220485 6 Cl pz 28 -0.209306 6 Cl py + 33 -0.208296 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.017530D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.415975 2 F pz 16 0.385776 2 F px + 14 0.321192 2 F pz 17 -0.321873 2 F py + 12 0.297875 2 F px 13 -0.248535 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.017527D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.515182 2 F px 12 0.397795 2 F px + 18 -0.379256 2 F pz 14 -0.292841 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.017336D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.552844 2 F py 13 0.426853 2 F py + 18 0.329525 2 F pz 14 0.254426 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.606426D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.525948 3 H s 6 -0.442525 1 C s + 24 0.362106 5 H s 9 -0.249033 1 C pz + 8 0.234317 1 C py 19 0.204411 3 H s + 5 -0.197496 1 C pz 4 0.151231 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.705830D-02 + MO Center= -2.7D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.599534 1 C py 20 -0.465311 3 H s + 4 0.358360 1 C py 7 -0.242147 1 C px + 6 0.209782 1 C s 24 -0.207821 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.076495D-01 + MO Center= -9.9D-01, 3.8D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.818144 5 H s 7 0.475385 1 C px + 9 0.395753 1 C pz 20 -0.390445 3 H s + 3 0.270294 1 C px 8 0.254271 1 C py + 6 -0.242679 1 C s 5 0.214669 1 C pz + 23 0.190217 5 H s 4 0.153675 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.026651D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.004176 4 H s 6 -1.306694 1 C s + 9 0.792075 1 C pz 7 -0.744032 1 C px + 3 -0.201758 1 C px 5 0.194820 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.240761D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.814324 6 Cl s 34 -1.671502 6 Cl s + 26 -0.433672 6 Cl s 4 -0.173162 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.323706D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.823712 6 Cl py 36 -0.747488 6 Cl py + 33 -0.512832 6 Cl pz 37 0.465303 6 Cl pz + 4 -0.436395 1 C py 31 -0.374252 6 Cl px + 35 0.339652 6 Cl px 8 0.332037 1 C py + 30 -0.312554 6 Cl s 5 0.309052 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.590717D-01 + MO Center= 7.1D-01, -1.9D+00, 8.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.801263 6 Cl px 35 -0.741904 6 Cl px + 33 -0.731426 6 Cl pz 37 0.677450 6 Cl pz + 7 -0.485553 1 C px 9 0.468931 1 C pz + 3 0.299670 1 C px 21 0.299620 4 H s + 5 -0.271052 1 C pz 27 -0.232764 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.652879D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.755738 6 Cl py 33 0.710060 6 Cl pz + 36 -0.702300 6 Cl py 31 0.687018 6 Cl px + 37 -0.659827 6 Cl pz 35 -0.638416 6 Cl px + 28 -0.219294 6 Cl py 29 -0.206042 6 Cl pz + 27 -0.199355 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.877670D-01 + MO Center= -2.9D-02, -3.3D-01, -1.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.862984 1 C px 9 -0.854201 1 C pz + 21 -0.530038 4 H s 3 -0.517829 1 C px + 31 0.495801 6 Cl px 5 0.492753 1 C pz + 35 -0.466639 6 Cl px 6 0.360773 1 C s + 33 -0.361372 6 Cl pz 37 0.339603 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.773645D-01 + MO Center= 5.8D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.781215 1 C py 8 -0.730993 1 C py + 32 0.524731 6 Cl py 36 -0.520010 6 Cl py + 3 -0.355804 1 C px 7 0.346777 1 C px + 33 -0.348263 6 Cl pz 37 0.344989 6 Cl pz + 5 -0.332523 1 C pz 9 0.317458 1 C pz + + + center of mass + -------------- + x = 1.41113549 y = 0.40276554 z = 2.32014346 + + moments of inertia (a.u.) + ------------------ + 3065.470449037563 29.789824875525 -144.248613227192 + 29.789824875525 426.744751172311 -420.187300550789 + -144.248613227192 -420.187300550789 2820.156913707918 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.37 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.501587 0.000000 45.637876 + 1 0 1 0 -3.152814 0.000000 13.695377 + 1 0 0 1 -8.688027 0.000000 74.094004 + + 2 2 0 0 -25.157533 0.000000 116.125171 + 2 1 1 0 -8.196226 0.000000 1.170161 + 2 1 0 1 -11.129142 0.000000 181.700306 + 2 0 2 0 -135.746321 0.000000 1317.149044 + 2 0 1 1 -35.655248 0.000000 224.451047 + 2 0 0 2 -46.330358 0.000000 346.661901 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.606602 0.833112 -1.235855 0.071638 -0.064931 0.010766 + 2 F 1.935069 9.863709 4.931040 0.000040 0.000117 0.000106 + 3 H 0.356205 3.744384 0.919137 0.022703 0.068818 0.034926 + 4 H 0.763468 0.982456 -2.725711 -0.019753 0.014074 0.008748 + 5 H -3.342095 -0.067969 -2.807712 -0.075541 -0.016072 -0.056085 + 6 Cl 2.004958 -4.984444 2.455533 0.000913 -0.002006 0.001539 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26001263160401 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59233807 0.79615787 -1.25012514 2.000 + 2 2.33678182 11.10315920 5.74106209 1.720 + 3 0.49413130 4.17363005 1.19934086 1.300 + 4 0.70906273 1.02989963 -2.82457676 1.300 + 5 -3.67848723 -0.18437919 -3.34811089 1.300 + 6 2.39387373 -5.90353468 3.12389842 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.752 angstrom**2 + molecular volume = 96.762 angstrom**3 + G(cav/disp) = 1.669 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 435.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 435.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1655757809 4.31D-03 1.31D-03 435.3 + 2 -595.1655799758 1.35D-04 6.80D-05 435.5 + 3 -595.1655799855 3.48D-05 2.65D-05 435.8 + 4 -595.1655799852 1.61D-05 9.32D-06 436.1 + 5 -595.1655799749 7.00D-06 6.08D-06 436.3 + 6 -595.1655800042 2.59D-06 2.02D-06 436.5 + 7 -595.1655799814 1.13D-06 7.12D-07 436.6 + 8 -595.1655799950 5.35D-07 4.74D-07 436.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1655799950 + (electrostatic) solvation energy = 595.1655799950 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.165579994996 + One-electron energy = -918.453335941618 + Two-electron energy = 278.337667201405 + Nuclear repulsion energy = 38.846135744511 + COSMO energy = 6.103953000707 + + Time for solution = 1.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3634 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8894 + 11 -0.5086 + 12 -0.3968 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0888 + 20 0.0380 + 21 0.0563 + 22 0.3030 + 23 0.7296 + 24 0.8593 + 25 0.8666 + 26 0.8668 + 27 0.9032 + 28 0.9497 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192988D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461894D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565234 6 Cl s 30 0.554650 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.894301D-01 + MO Center= -6.0D-02, 4.7D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.601609 1 C s 2 0.240424 1 C s + 21 0.228445 4 H s 1 -0.205147 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.085633D-01 + MO Center= -4.6D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458736 1 C s 5 0.298792 1 C pz + 3 -0.274779 1 C px 9 0.248079 1 C pz + 7 -0.237024 1 C px 21 -0.218258 4 H s + 22 -0.201394 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.967733D-01 + MO Center= -6.6D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.336407 5 H s 9 -0.277159 1 C pz + 20 -0.260211 3 H s 7 -0.245527 1 C px + 8 -0.210327 1 C py 5 -0.208677 1 C pz + 3 -0.180891 1 C px 23 0.167022 5 H s + 4 -0.152111 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683134D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.479076 6 Cl px 31 0.454291 6 Cl px + 37 -0.327188 6 Cl pz 33 -0.310286 6 Cl pz + 27 -0.217373 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.683028D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.422546 6 Cl pz 33 0.400649 6 Cl pz + 35 0.316057 6 Cl px 31 0.299686 6 Cl px + 36 0.246877 6 Cl py 32 0.234231 6 Cl py + 29 -0.191710 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682793D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.524861 6 Cl py 32 0.497382 6 Cl py + 28 -0.238026 6 Cl py 37 -0.232010 6 Cl pz + 33 -0.219759 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018792D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.494632 2 F py 18 0.385142 2 F pz + 13 0.381910 2 F py 14 0.297372 2 F pz + 16 0.180221 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018718D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523917 2 F pz 14 0.404528 2 F pz + 17 -0.338303 2 F py 13 -0.261212 2 F py + 16 -0.191136 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018716D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.597042 2 F px 12 0.460990 2 F px + 17 -0.257611 2 F py 13 -0.198907 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.879488D-02 + MO Center= -3.6D-01, 1.3D+00, -1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.596161 3 H s 24 0.396901 5 H s + 6 -0.326001 1 C s 19 0.251498 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.795968D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.656465 1 C py 4 0.398563 1 C py + 20 -0.322460 3 H s 7 -0.192989 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.633445D-02 + MO Center= -9.6D-01, 3.6D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.655107 5 H s 7 0.460107 1 C px + 9 0.363158 1 C pz 3 0.294941 1 C px + 20 -0.283433 3 H s 5 0.226173 1 C pz + 23 0.194448 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.030497D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.961698 4 H s 6 -1.273800 1 C s + 9 0.817770 1 C pz 7 -0.676669 1 C px + 5 0.213262 1 C pz 3 -0.189670 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296198D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858303 6 Cl s 34 -1.713761 6 Cl s + 26 -0.443659 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.593377D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.931121 6 Cl py 36 -0.861629 6 Cl py + 33 -0.577541 6 Cl pz 37 0.534425 6 Cl pz + 31 -0.446484 6 Cl px 35 0.413171 6 Cl px + 28 -0.270552 6 Cl py 4 -0.260429 1 C py + 9 -0.215660 1 C pz 8 0.210044 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665779D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.941126 6 Cl px 35 -0.874269 6 Cl px + 33 -0.813054 6 Cl pz 37 0.755293 6 Cl pz + 27 -0.273125 6 Cl px 29 0.235958 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667964D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.768973 6 Cl py 33 0.726075 6 Cl pz + 36 -0.714424 6 Cl py 37 -0.674567 6 Cl pz + 31 0.663301 6 Cl px 35 -0.616246 6 Cl px + 28 -0.223157 6 Cl py 29 -0.210708 6 Cl pz + 27 -0.192491 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.031521D-01 + MO Center= -3.6D-01, 3.2D-01, -5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.986449 1 C pz 7 0.923588 1 C px + 21 -0.595066 4 H s 3 -0.588342 1 C px + 5 0.576695 1 C pz 6 0.403569 1 C s + 22 -0.272434 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.496615D-01 + MO Center= -1.6D-01, 7.7D-02, -4.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.902640 1 C py 8 -0.780005 1 C py + 3 -0.446173 1 C px 7 0.426048 1 C px + 5 -0.297694 1 C pz 32 0.277688 6 Cl py + 36 -0.268289 6 Cl py 9 0.244085 1 C pz + 33 -0.191515 6 Cl pz 37 0.185011 6 Cl pz + + + center of mass + -------------- + x = 1.71767159 y = 0.27706276 z = 2.87424671 + + moments of inertia (a.u.) + ------------------ + 4018.843582778709 36.258857535159 -195.648893444292 + 36.258857535159 556.209951771307 -501.986619487912 + -195.648893444292 -501.986619487912 3701.004947004334 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.104192 0.000000 55.697568 + 1 0 1 0 -2.791882 0.000000 9.364441 + 1 0 0 1 -9.982053 0.000000 92.301734 + + 2 2 0 0 -28.537724 0.000000 162.949069 + 2 1 1 0 -10.260043 0.000000 -6.097183 + 2 1 0 1 -16.865644 0.000000 263.218991 + 2 0 2 0 -168.494647 0.000000 1724.317648 + 2 0 1 1 -43.032263 0.000000 256.922727 + 2 0 0 2 -57.770164 0.000000 492.540124 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.592338 0.796158 -1.250125 0.055529 -0.045250 0.025145 + 2 F 2.336782 11.103159 5.741062 0.000027 0.000061 0.000067 + 3 H 0.494131 4.173630 1.199341 0.013498 0.049012 0.024203 + 4 H 0.709063 1.029900 -2.824577 -0.007634 0.009215 -0.000827 + 5 H -3.678487 -0.184379 -3.348111 -0.061447 -0.012738 -0.048911 + 6 Cl 2.393874 -5.903535 3.123898 0.000028 -0.000300 0.000323 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16557999499571 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57282570 0.75599238 -1.26081148 2.000 + 2 2.69770445 12.54648347 6.47507460 1.720 + 3 0.62187479 4.69257510 1.47125230 1.300 + 4 0.65301723 1.06780795 -2.93383036 1.300 + 5 -4.00312268 -0.34878713 -3.86429241 1.300 + 6 2.63068261 -6.82085942 3.47493502 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.239 angstrom**2 + molecular volume = 100.225 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 437.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 437.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0956310583 3.06D-03 1.27D-03 437.0 + 2 -595.0956328417 1.59D-04 1.30D-04 437.2 + 3 -595.0956328780 1.19D-04 8.98D-05 437.6 + 4 -595.0956328901 5.67D-05 4.24D-05 437.9 + 5 -595.0956328913 3.66D-05 3.20D-05 438.2 + 6 -595.0956328965 2.06D-05 1.44D-05 438.5 + 7 -595.0956328967 1.04D-05 8.44D-06 438.8 + 8 -595.0956329053 8.45D-06 4.60D-06 439.0 + 9 -595.0956328853 4.76D-06 3.14D-06 439.2 + 10 -595.0956328832 2.88D-06 2.39D-06 439.4 + 11 -595.0956328977 1.57D-06 9.44D-07 439.6 + 12 -595.0956328915 9.13D-07 6.40D-07 439.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0956328915 + (electrostatic) solvation energy = 595.0956328915 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.095632891470 + One-electron energy = -910.248279099798 + Two-electron energy = 274.314251654745 + Nuclear repulsion energy = 34.762627467958 + COSMO energy = 6.075767085625 + + Time for solution = 2.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3560 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8781 + 11 -0.4986 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3439 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1107 + 20 0.0184 + 21 0.0375 + 22 0.2959 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9178 + 28 0.9229 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193412D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462745D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554588 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.781024D-01 + MO Center= -5.5D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599786 1 C s 2 0.246339 1 C s + 21 0.226994 4 H s 1 -0.205831 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.985669D-01 + MO Center= -3.8D-01, 4.2D-01, -5.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500647 1 C s 5 0.342558 1 C pz + 9 0.291440 1 C pz 3 -0.235130 1 C px + 21 -0.217648 4 H s 22 -0.214045 4 H s + 7 -0.197107 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684315D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493197 6 Cl py 32 0.467440 6 Cl py + 37 -0.300398 6 Cl pz 33 -0.284710 6 Cl pz + 28 -0.223690 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684136D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.403890 6 Cl px 31 0.382871 6 Cl px + 37 -0.383976 6 Cl pz 33 -0.364000 6 Cl pz + 27 -0.183213 6 Cl px 29 0.174182 6 Cl pz + 36 -0.170157 6 Cl py 32 -0.161297 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684113D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.412721 6 Cl px 31 0.391248 6 Cl px + 37 0.319139 6 Cl pz 33 0.302533 6 Cl pz + 36 0.259471 6 Cl py 32 0.245980 6 Cl py + 27 -0.187221 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.439094D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.488030 5 H s 7 -0.269684 1 C px + 9 -0.248610 1 C pz 20 -0.194084 3 H s + 23 0.190375 5 H s 3 -0.188291 1 C px + 5 -0.173579 1 C pz 8 -0.170658 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.023043D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514768 2 F py 13 0.397458 2 F py + 18 0.368987 2 F pz 14 0.284899 2 F pz + 16 0.156008 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022959D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.486077 2 F pz 14 0.375311 2 F pz + 16 -0.364017 2 F px 12 -0.281065 2 F px + 17 -0.238100 2 F py 13 -0.183843 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022958D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.518290 2 F px 12 0.400183 2 F px + 17 -0.322174 2 F py 13 -0.248758 2 F py + 18 0.230327 2 F pz 14 0.177840 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.107330D-01 + MO Center= -9.6D-02, 1.9D+00, 2.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.656250 3 H s 24 0.324187 5 H s + 19 0.303587 3 H s 6 -0.175259 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.837073D-02 + MO Center= -8.9D-01, 3.9D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.548388 5 H s 7 0.374385 1 C px + 9 0.303012 1 C pz 8 0.286828 1 C py + 20 -0.264311 3 H s 3 0.260912 1 C px + 5 0.206598 1 C pz 4 0.195306 1 C py + 23 0.173442 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.749252D-02 + MO Center= -3.2D-01, 4.3D-01, -6.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.605238 1 C py 4 0.363062 1 C py + 7 -0.330416 1 C px 3 -0.203345 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.959280D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.891152 4 H s 6 -1.209323 1 C s + 9 0.826161 1 C pz 7 -0.609671 1 C px + 5 0.232022 1 C pz 3 -0.178266 1 C px + 8 -0.160620 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299668D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861664 6 Cl s 34 -1.716963 6 Cl s + 26 -0.444429 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657603D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993606 6 Cl py 36 -0.922635 6 Cl py + 33 -0.599226 6 Cl pz 37 0.556424 6 Cl pz + 31 -0.437260 6 Cl px 35 0.406030 6 Cl px + 28 -0.288395 6 Cl py 29 0.173926 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666941D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.913836 6 Cl px 35 -0.848950 6 Cl px + 33 -0.844120 6 Cl pz 37 0.784183 6 Cl pz + 27 -0.265203 6 Cl px 29 0.244971 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667073D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.739541 6 Cl py 31 0.727800 6 Cl px + 33 0.694683 6 Cl pz 36 -0.687035 6 Cl py + 35 -0.676128 6 Cl px 37 -0.645362 6 Cl pz + 28 -0.214621 6 Cl py 27 -0.211213 6 Cl px + 29 -0.201602 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.178341D-01 + MO Center= -4.2D-01, 3.8D-01, -4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075929 1 C pz 7 -0.797380 1 C px + 5 -0.700317 1 C pz 21 0.535990 4 H s + 3 0.522937 1 C px 6 -0.334565 1 C s + 22 0.270028 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228587D-01 + MO Center= -7.6D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.850441 1 C py 8 -0.717722 1 C py + 19 0.676483 3 H s 20 -0.465544 3 H s + 7 -0.211628 1 C px 5 0.198514 1 C pz + 21 0.191482 4 H s + + + center of mass + -------------- + x = 1.93678971 y = 0.20830846 z = 3.24728067 + + moments of inertia (a.u.) + ------------------ + 5181.121927492833 12.410863892314 -240.871893074301 + 12.410863892314 678.656217471950 -661.639020404144 + -240.871893074301 -661.639020404144 4787.219998858116 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.21 0.05 0.16 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.96 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.632692 0.000000 62.835760 + 1 0 1 0 -1.851116 0.000000 6.911291 + 1 0 0 1 -9.902670 0.000000 104.457827 + + 2 2 0 0 -34.713954 0.000000 201.953757 + 2 1 1 0 -13.473248 0.000000 1.993980 + 2 1 0 1 -25.085450 0.000000 331.416888 + 2 0 2 0 -206.863168 0.000000 2234.349596 + 2 0 1 1 -52.848650 0.000000 327.620039 + 2 0 0 2 -70.775567 0.000000 617.859840 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.572826 0.755992 -1.260811 0.044963 -0.009776 0.040126 + 2 F 2.697704 12.546483 6.475075 0.000025 0.000067 0.000062 + 3 H 0.621875 4.692575 1.471252 0.003807 0.017057 0.007909 + 4 H 0.653017 1.067808 -2.933830 0.002675 0.005585 -0.007360 + 5 H -4.003123 -0.348787 -3.864292 -0.051488 -0.012833 -0.040815 + 6 Cl 2.630683 -6.820859 3.474935 0.000018 -0.000100 0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09563289146979 + neb: sum0a,sum0b,sum0,sum0_old= 0.25788024695018308 0.24818889705997960 0.24818889705997960 0.25788024695018308 1 T 0.10000000000000002 + neb: imax,Gmax= 35 0.19183918288798701 + + neb: Path Energy # 7 + neb: ---------------------------- + neb: 1 -595.65115723259021 + neb: 2 -595.51487595786830 + neb: 3 -595.58697901123412 + neb: 4 -595.57850442304823 + neb: 5 -595.51578151560761 + neb: 6 -595.37090107003189 + neb: 7 -595.26001263160401 + neb: 8 -595.16557999499571 + neb: 9 -595.09563289146979 + neb: 10 -595.04783025341237 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.595E+03 * + neb: : + neb: : * + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.514876 +C -0.253903 0.542837 -0.382360 +F -0.005316 2.327342 0.828000 +H 0.131347 1.119618 0.298974 +H 0.268506 0.520608 -1.237293 +H -1.192981 0.411002 -0.133518 +Cl 0.347630 -0.796829 0.387725 + 6 +energy= -595.586979 +C -0.319291 0.536465 -0.619391 +F 0.251745 2.515862 1.461392 +H -0.087966 1.396946 -0.050758 +H 0.433355 0.497877 -1.345691 +H -1.208205 0.372461 -0.078407 +Cl 0.407248 -0.969326 0.646709 + 6 +energy= -595.578504 +C -0.310905 0.525432 -0.585045 +F 0.574308 3.213261 1.770323 +H -0.141331 1.456926 0.048415 +H 0.407464 0.511291 -1.412411 +H -1.397953 0.361103 -0.402094 +Cl 0.521920 -1.396604 0.789859 + 6 +energy= -595.515782 +C -0.290990 0.500336 -0.556251 +F 0.552927 3.971320 1.856085 +H -0.018180 1.561430 0.209511 +H 0.397216 0.517908 -1.420593 +H -1.418038 0.200142 -1.011418 +Cl 0.533186 -1.630616 0.786142 + 6 +energy= -595.370901 +C -0.335175 0.483868 -0.627852 +F 0.843394 4.572669 2.197293 +H 0.109914 1.777176 0.316076 +H 0.404528 0.526631 -1.435077 +H -1.604976 -0.020002 -1.227493 +Cl 0.815262 -2.151606 0.927497 + 6 +energy= -595.260013 +C -0.321000 0.440864 -0.653986 +F 1.023994 5.219648 2.609393 +H 0.188496 1.981442 0.486386 +H 0.404010 0.519893 -1.442383 +H -1.768560 -0.035968 -1.485777 +Cl 1.060978 -2.637653 1.299412 + 6 +energy= -595.165580 +C -0.313452 0.421308 -0.661537 +F 1.236571 5.875536 3.038038 +H 0.261483 2.208589 0.634664 +H 0.375220 0.544999 -1.494701 +H -1.946571 -0.097569 -1.771743 +Cl 1.266783 -3.124015 1.653095 + 6 +energy= -595.095633 +C -0.303126 0.400054 -0.667192 +F 1.427563 6.639310 3.426461 +H 0.329082 2.483203 0.778553 +H 0.345562 0.565059 -1.552516 +H -2.118360 -0.184570 -2.044895 +Cl 1.392097 -3.609442 1.838856 + 6 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 7 -595.373114 -595.515782 -595.651157 -595.047830 0.19184 0.03713 0.00379 0.00052 440.4 + + + it,converged= 7 F + neb: iteration # 8 + neb: using fixed point + neb: ||,= 1.4048132833959712 6.9960813484925026 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 6.9960813484925026 0.24818889705997960 0.24818889705997960 + neb: ||,= 4.9818560503087563E-002 0.24818889705997960 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47837966 1.02295861 -0.72462769 2.000 + 2 -0.01072761 4.40826862 1.56371000 1.720 + 3 0.25281416 2.12334999 0.57323007 1.300 + 4 0.50472732 0.98592414 -2.34453609 1.300 + 5 -2.26511859 0.77824185 -0.25763949 1.300 + 6 0.66414136 -1.52497221 0.73772862 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.065 angstrom**2 + molecular volume = 55.765 angstrom**3 + G(cav/disp) = 1.310 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 440.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 440.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5229880893 4.01D-02 9.45D-03 440.8 + 2 -595.5230545099 8.50D-04 5.87D-04 440.9 + 3 -595.5230546622 1.29D-04 9.89D-05 441.1 + 4 -595.5230546665 2.19D-05 1.67D-05 441.3 + 5 -595.5230546657 3.73D-06 2.83D-06 441.5 + 6 -595.5230546666 6.25D-07 4.66D-07 441.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5230546666 + (electrostatic) solvation energy = 595.5230546666 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.523054666619 + One-electron energy = -1044.632872275727 + Two-electron energy = 340.179044841693 + Nuclear repulsion energy = 101.999168391999 + COSMO energy = 6.931604375415 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0519 + 2 -25.8296 + 3 -11.1066 + 4 -10.4537 + 5 -7.9182 + 6 -7.9131 + 7 -7.9130 + 8 -1.2806 + 9 -1.1600 + 10 -0.8699 + 11 -0.6545 + 12 -0.6188 + 13 -0.5011 + 14 -0.4241 + 15 -0.4149 + 16 -0.3702 + 17 -0.3674 + 18 -0.2897 + 19 0.2877 + 20 0.3344 + 21 0.3850 + 22 0.5080 + 23 0.7648 + 24 0.8283 + 25 0.8357 + 26 0.8877 + 27 0.9409 + 28 1.0256 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280608D+00 + MO Center= -2.2D-03, 2.2D+00, 7.8D-01, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.791666 2 F s 10 -0.245358 2 F s + 11 0.224424 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.160014D+00 + MO Center= 1.1D-01, -2.1D-01, 1.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.457765 6 Cl s 6 0.417761 1 C s + 26 -0.364514 6 Cl s 34 0.297746 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.698571D-01 + MO Center= -4.1D-03, 3.3D-02, -1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573262 1 C s 34 -0.461434 6 Cl s + 30 -0.359648 6 Cl s 26 0.292498 6 Cl s + 1 -0.169463 1 C s 2 0.159329 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.544583D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.271012 1 C px 5 -0.247302 1 C pz + 7 0.225528 1 C px 21 0.225728 4 H s + 9 -0.211660 1 C pz 23 -0.188735 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.188464D-01 + MO Center= -1.5D-01, 6.2D-01, -2.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.207897 1 C pz 19 0.207770 3 H s + 3 0.200782 1 C px 4 0.185891 1 C py + 9 0.177022 1 C pz 7 0.172516 1 C px + 8 0.155948 1 C py 15 -0.152562 2 F s + 17 -0.152595 2 F py + + Vector 13 Occ=2.000000D+00 E=-5.010773D-01 + MO Center= 1.2D-01, -1.7D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.409081 6 Cl py 36 0.259847 6 Cl py + 34 -0.218432 6 Cl s 33 -0.214704 6 Cl pz + 4 -0.211621 1 C py 8 -0.191683 1 C py + 28 -0.190116 6 Cl py 31 -0.154849 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.240895D-01 + MO Center= 2.6D-01, -1.4D-01, 4.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445197 6 Cl pz 37 0.410309 6 Cl pz + 32 0.250201 6 Cl py 36 0.247227 6 Cl py + 17 0.214503 2 F py 29 -0.205888 6 Cl pz + 13 0.180359 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.148837D-01 + MO Center= 2.5D-01, -5.9D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512598 6 Cl px 35 0.487101 6 Cl px + 27 -0.236909 6 Cl px 33 -0.233383 6 Cl pz + 37 -0.224690 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.702118D-01 + MO Center= -5.8D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.427595 2 F pz 16 0.390029 2 F px + 14 -0.338849 2 F pz 12 0.309619 2 F px + 17 0.269777 2 F py 13 0.214755 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.674459D-01 + MO Center= -1.6D-03, 2.3D+00, 8.0D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.491851 2 F px 12 0.393679 2 F px + 18 0.347538 2 F pz 20 0.279899 3 H s + 14 0.271712 2 F pz 6 -0.171427 1 C s + 17 -0.161002 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.897278D-01 + MO Center= 3.4D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.446949 2 F py 6 0.360709 1 C s + 13 0.349819 2 F py 18 0.273063 2 F pz + 36 -0.247603 6 Cl py 9 0.244131 1 C pz + 32 -0.224966 6 Cl py 4 0.219106 1 C py + 8 0.213618 1 C py 14 0.213549 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.876851D-01 + MO Center= -3.3D-02, -6.9D-02, -8.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.871270 1 C s 34 -1.090526 6 Cl s + 8 -1.046101 1 C py 36 -0.982012 6 Cl py + 37 0.612691 6 Cl pz 24 -0.526664 5 H s + 35 0.466216 6 Cl px 22 -0.432915 4 H s + 9 0.391715 1 C pz 4 -0.280917 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.343660D-01 + MO Center= -4.0D-01, 4.5D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.764838 1 C s 24 -1.332314 5 H s + 22 -1.308508 4 H s 9 -0.628007 1 C pz + 7 -0.498704 1 C px 36 0.276966 6 Cl py + 8 0.274966 1 C py 30 0.260515 6 Cl s + 20 -0.167677 3 H s 5 -0.152213 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.849646D-01 + MO Center= -5.0D-01, 4.0D-01, -7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.967053 4 H s 24 -1.956322 5 H s + 7 -1.496110 1 C px 9 1.205381 1 C pz + 3 -0.207613 1 C px 20 -0.188760 3 H s + 5 0.158972 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.079746D-01 + MO Center= 1.9D-01, 7.6D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.725695 3 H s 6 -1.634469 1 C s + 9 -1.205535 1 C pz 8 -0.838581 1 C py + 7 -0.786823 1 C px 34 0.594276 6 Cl s + 15 -0.554431 2 F s 30 -0.503783 6 Cl s + 24 -0.415624 5 H s 17 0.332465 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.648068D-01 + MO Center= 4.6D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.457730 6 Cl s 30 1.353866 6 Cl s + 32 -0.757494 6 Cl py 36 0.567868 6 Cl py + 20 0.424645 3 H s 8 -0.402907 1 C py + 6 -0.371679 1 C s 26 -0.301901 6 Cl s + 31 0.235880 6 Cl px 33 0.226978 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.283044D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.019712 6 Cl pz 33 0.965312 6 Cl pz + 35 -0.674151 6 Cl px 31 0.629329 6 Cl px + 34 0.455717 6 Cl s 32 0.317753 6 Cl py + 29 -0.273980 6 Cl pz 30 -0.270996 6 Cl s + 6 -0.220011 1 C s 9 -0.201556 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356566D-01 + MO Center= 3.8D-01, -8.3D-01, 4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.028623 6 Cl px 31 1.008335 6 Cl px + 37 0.733512 6 Cl pz 33 -0.703603 6 Cl pz + 27 -0.286332 6 Cl px 24 -0.257725 5 H s + 22 0.249428 4 H s 29 0.199360 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.876875D-01 + MO Center= -3.1D-01, 8.0D-02, -3.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.430412 6 Cl s 30 -1.049847 6 Cl s + 36 0.794545 6 Cl py 8 0.669096 1 C py + 20 -0.565606 3 H s 9 0.546347 1 C pz + 37 -0.534954 6 Cl pz 7 0.526149 1 C px + 35 -0.526363 6 Cl px 32 -0.464702 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.409281D-01 + MO Center= 3.0D-01, 2.4D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.525947 6 Cl s 20 1.465694 3 H s + 36 -1.339783 6 Cl py 30 0.978801 6 Cl s + 7 0.753764 1 C px 32 0.716224 6 Cl py + 3 -0.391394 1 C px 15 -0.384088 2 F s + 19 -0.344424 3 H s 24 0.282390 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.025573D+00 + MO Center= -3.8D-02, 6.6D-01, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.229878 1 C pz 7 -1.006575 1 C px + 8 -0.938037 1 C py 34 -0.749226 6 Cl s + 5 -0.588196 1 C pz 4 0.569305 1 C py + 21 0.571690 4 H s 22 0.544940 4 H s + 36 -0.530897 6 Cl py 24 -0.454012 5 H s + + + center of mass + -------------- + x = 0.22844407 y = 0.67569902 z = 0.64885758 + + moments of inertia (a.u.) + ------------------ + 486.385414347541 53.570582658449 -10.289530549911 + 53.570582658449 68.743198391026 -51.172342645397 + -10.289530549911 -51.172342645397 457.770642959689 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.99 1.99 0.38 1.75 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.51 0.25 + 5 H 1 0.75 0.52 0.23 + 6 Cl 17 17.17 2.00 1.96 5.91 1.10 3.08 0.86 2.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.350340 0.000000 6.816000 + 1 0 1 0 -2.570539 0.000000 23.775158 + 1 0 0 1 -1.619388 0.000000 20.238065 + + 2 2 0 0 -19.363623 0.000000 14.321969 + 2 1 1 0 0.680393 0.000000 -21.307712 + 2 1 0 1 -0.802395 0.000000 9.803316 + 2 0 2 0 -36.875723 0.000000 226.794662 + 2 0 1 1 -4.953602 0.000000 37.171560 + 2 0 0 2 -21.752092 0.000000 40.301173 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.478380 1.022959 -0.724628 -0.003213 0.027420 0.050168 + 2 F -0.010728 4.408269 1.563710 -0.005199 -0.076658 -0.050580 + 3 H 0.252814 2.123350 0.573230 -0.017788 -0.096078 -0.023088 + 4 H 0.504727 0.985924 -2.344536 0.001036 -0.017710 0.075183 + 5 H -2.265119 0.778242 -0.257639 0.094650 -0.017592 0.023742 + 6 Cl 0.664141 -1.524972 0.737729 -0.069484 0.180618 -0.075425 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.52305466661915 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60111102 1.01512118 -1.16587004 2.000 + 2 0.47928472 4.75756356 2.76931378 1.720 + 3 -0.16656769 2.64586493 -0.09736960 1.300 + 4 0.81912381 0.93848872 -2.54900859 1.300 + 5 -2.28856926 0.70155208 -0.15307208 1.300 + 6 0.77185190 -1.83441002 1.22566659 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.721 angstrom**2 + molecular volume = 65.223 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 441.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 441.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5883210621 1.15D-02 2.79D-03 441.9 + 2 -595.5883313218 1.57D-04 7.05D-05 442.0 + 3 -595.5883313283 1.48D-05 9.65D-06 442.3 + 4 -595.5883313270 3.05D-06 2.36D-06 442.4 + 5 -595.5883313238 7.03D-07 5.75D-07 442.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5883313238 + (electrostatic) solvation energy = 595.5883313238 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.588331323847 + One-electron energy = -1010.164560258677 + Two-electron energy = 323.010345577721 + Nuclear repulsion energy = 84.684193109747 + COSMO energy = 6.881690247363 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0591 + 2 -25.8083 + 3 -11.2329 + 4 -10.4505 + 5 -7.9141 + 6 -7.9115 + 7 -7.9114 + 8 -1.2350 + 9 -1.0664 + 10 -0.9322 + 11 -0.6835 + 12 -0.5594 + 13 -0.4457 + 14 -0.4261 + 15 -0.4168 + 16 -0.3456 + 17 -0.3450 + 18 -0.3284 + 19 0.1222 + 20 0.2545 + 21 0.3817 + 22 0.4258 + 23 0.7300 + 24 0.8097 + 25 0.8405 + 26 0.8795 + 27 0.9271 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.235030D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828451 2 F s 10 -0.253181 2 F s + 11 0.229366 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066423D+00 + MO Center= 1.6D-01, -4.3D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.471894 6 Cl s 34 0.396317 6 Cl s + 26 -0.379079 6 Cl s 6 0.359562 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.321642D-01 + MO Center= -6.0D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.539937 1 C s 34 -0.367011 6 Cl s + 30 -0.331428 6 Cl s 26 0.275816 6 Cl s + 2 0.182398 1 C s 1 -0.175937 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.835479D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309166 1 C px 7 0.277709 1 C px + 5 -0.254796 1 C pz 21 0.235427 4 H s + 9 -0.231311 1 C pz 23 -0.203513 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.593682D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315996 1 C py 8 0.273449 1 C py + 19 0.236809 3 H s 20 0.178751 3 H s + 5 0.172419 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.457184D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465888 6 Cl py 36 0.416404 6 Cl py + 28 -0.220166 6 Cl py 33 -0.207648 6 Cl pz + 37 -0.176980 6 Cl pz 9 0.163303 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.260824D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.394473 6 Cl pz 31 0.389514 6 Cl px + 37 -0.370404 6 Cl pz 35 0.368289 6 Cl px + 29 0.183979 6 Cl pz 32 -0.184722 6 Cl py + 27 -0.181744 6 Cl px 36 -0.175675 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.168072D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.414929 6 Cl px 35 0.392088 6 Cl px + 33 0.306781 6 Cl pz 37 0.285636 6 Cl pz + 32 0.203433 6 Cl py 27 -0.193459 6 Cl px + 36 0.193739 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.455558D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618515 2 F px 12 0.489889 2 F px + 18 -0.169703 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.450413D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534072 2 F py 13 0.422667 2 F py + 18 -0.326807 2 F pz 14 -0.259482 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.284080D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.486940 2 F pz 14 0.393811 2 F pz + 17 0.328118 2 F py 20 -0.322874 3 H s + 6 0.283586 1 C s 13 0.266646 2 F py + 8 0.209237 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.221907D-01 + MO Center= -1.5D-01, 1.9D-01, -3.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.563285 1 C pz 8 -0.510129 1 C py + 36 -0.449539 6 Cl py 7 0.408344 1 C px + 37 0.363580 6 Cl pz 6 0.316249 1 C s + 34 -0.313174 6 Cl s 4 -0.240455 1 C py + 5 0.235747 1 C pz 32 -0.219538 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.545323D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.741884 1 C s 24 -1.189368 5 H s + 22 -1.118649 4 H s 8 -0.331427 1 C py + 9 -0.166627 1 C pz 7 -0.152048 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.816685D-01 + MO Center= -3.7D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.017607 4 H s 24 -1.936645 5 H s + 7 -1.492675 1 C px 9 1.173832 1 C pz + 3 -0.250457 1 C px 5 0.182796 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257679D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.046134 3 H s 6 -1.465250 1 C s + 8 -0.950998 1 C py 9 -0.644696 1 C pz + 7 -0.269075 1 C px 15 -0.226252 2 F s + 18 0.225320 2 F pz 30 -0.225848 6 Cl s + 4 -0.218438 1 C py 34 0.177780 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.300101D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662125 6 Cl s 34 -1.598875 6 Cl s + 32 -0.391800 6 Cl py 26 -0.382534 6 Cl s + 36 0.307354 6 Cl py 20 0.279214 3 H s + 33 0.246291 6 Cl pz 6 -0.208533 1 C s + 31 0.209440 6 Cl px 37 -0.190918 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.097127D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762853 6 Cl pz 37 -0.698312 6 Cl pz + 32 0.642662 6 Cl py 36 -0.572435 6 Cl py + 31 0.425811 6 Cl px 35 -0.380215 6 Cl px + 19 0.247853 3 H s 5 0.233104 1 C pz + 9 -0.229114 1 C pz 4 0.221251 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.405366D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.008644 6 Cl px 35 -0.982164 6 Cl px + 37 0.703627 6 Cl pz 33 -0.687497 6 Cl pz + 24 -0.332186 5 H s 27 -0.287842 6 Cl px + 22 0.203618 4 H s 29 0.196186 6 Cl pz + 36 -0.193237 6 Cl py 32 0.168216 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.794811D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.172280 6 Cl py 34 0.998601 6 Cl s + 32 -0.886522 6 Cl py 9 -0.703607 1 C pz + 30 -0.703182 6 Cl s 35 -0.516146 6 Cl px + 8 0.500795 1 C py 37 -0.450336 6 Cl pz + 5 0.432388 1 C pz 31 0.380442 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.270773D-01 + MO Center= -2.0D-01, -4.3D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.069888 1 C py 37 -0.754711 6 Cl pz + 34 0.711969 6 Cl s 4 -0.553111 1 C py + 33 0.522988 6 Cl pz 35 -0.519571 6 Cl px + 30 -0.509310 6 Cl s 19 -0.456114 3 H s + 7 0.414904 1 C px 22 -0.370312 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048821D+00 + MO Center= -3.3D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.752988 1 C py 4 0.685145 1 C py + 7 0.589617 1 C px 3 -0.529268 1 C px + 6 -0.519450 1 C s 5 -0.453373 1 C pz + 32 -0.415007 6 Cl py 36 0.371983 6 Cl py + 30 -0.311036 6 Cl s 33 0.306771 6 Cl pz + + + center of mass + -------------- + x = 0.39475261 y = 0.61950043 z = 1.14016610 + + moments of inertia (a.u.) + ------------------ + 673.456154872350 31.673042751469 -33.921400054872 + 31.673042751469 156.203878328633 -105.973118340149 + -33.921400054872 -105.973118340149 566.782274543008 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.071026 0.000000 12.192366 + 1 0 1 0 -2.575101 0.000000 22.009734 + 1 0 0 1 -3.495181 0.000000 35.965486 + + 2 2 0 0 -19.449195 0.000000 20.299530 + 2 1 1 0 -1.563774 0.000000 -8.486862 + 2 1 0 1 -2.658582 0.000000 30.511656 + 2 0 2 0 -41.091209 0.000000 275.472085 + 2 0 1 1 -11.151855 0.000000 70.496074 + 2 0 0 2 -26.656056 0.000000 109.246160 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.601111 1.015121 -1.165870 -0.031188 -0.014262 -0.073393 + 2 F 0.479285 4.757564 2.769314 0.001784 0.001478 0.007911 + 3 H -0.166568 2.645865 -0.097370 -0.025150 -0.023677 -0.028425 + 4 H 0.819124 0.938489 -2.549009 0.020159 0.020962 0.043051 + 5 H -2.288569 0.701552 -0.153072 0.047493 0.017791 0.051342 + 6 Cl 0.771852 -1.834410 1.225667 -0.013098 -0.002293 -0.000487 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58833132384655 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58776837 0.99810783 -1.10005008 2.000 + 2 1.08484688 6.07287092 3.34456378 1.720 + 3 -0.26513179 2.75028036 0.09181675 1.300 + 4 0.76758174 0.96387294 -2.66843711 1.300 + 5 -2.63909943 0.67977455 -0.76384691 1.300 + 6 0.98504080 -2.63623008 1.49035492 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.161 angstrom**2 + molecular volume = 71.466 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 442.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 442.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5797083643 1.15D-02 4.40D-03 442.8 + 2 -595.5797191190 1.86D-04 1.00D-04 442.9 + 3 -595.5797191274 2.73D-05 1.60D-05 443.2 + 4 -595.5797191249 5.31D-06 4.08D-06 443.4 + 5 -595.5797191236 1.24D-06 1.04D-06 443.5 + 6 -595.5797191278 3.21D-07 2.78D-07 443.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5797191278 + (electrostatic) solvation energy = 595.5797191278 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.579719127829 + One-electron energy = -978.546817684904 + Two-electron energy = 307.354510250522 + Nuclear repulsion energy = 69.280844584199 + COSMO energy = 6.331743722354 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0509 + 2 -25.7713 + 3 -11.3150 + 4 -10.4387 + 5 -7.9019 + 6 -7.9003 + 7 -7.9003 + 8 -1.2084 + 9 -1.0161 + 10 -0.9562 + 11 -0.6698 + 12 -0.5874 + 13 -0.4219 + 14 -0.4158 + 15 -0.4150 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0382 + 20 0.2499 + 21 0.3090 + 22 0.3386 + 23 0.7148 + 24 0.7939 + 25 0.8143 + 26 0.8759 + 27 0.9355 + 28 0.9994 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208441D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840041 2 F s 10 -0.254252 2 F s + 11 0.226369 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016085D+00 + MO Center= 3.0D-01, -8.7D-01, 4.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.499119 6 Cl s 34 0.452938 6 Cl s + 26 -0.403423 6 Cl s 6 0.308239 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.562112D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548794 1 C s 34 -0.298732 6 Cl s + 30 -0.285971 6 Cl s 26 0.239416 6 Cl s + 2 0.203133 1 C s 1 -0.184509 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.698048D-01 + MO Center= -3.2D-01, 4.9D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.345901 1 C px 7 0.283163 1 C px + 21 0.238749 4 H s 5 -0.231486 1 C pz + 23 -0.203293 5 H s 9 -0.188046 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.874348D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.294936 1 C py 19 0.253182 3 H s + 8 0.243686 1 C py 5 0.240219 1 C pz + 20 0.200751 3 H s 9 0.193932 1 C pz + 3 0.164231 1 C px 23 -0.150475 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.218928D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442011 6 Cl py 36 0.428905 6 Cl py + 33 -0.218204 6 Cl pz 37 -0.211691 6 Cl pz + 28 -0.210268 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-4.158382D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477381 6 Cl px 35 0.456030 6 Cl px + 33 -0.330597 6 Cl pz 37 -0.315542 6 Cl pz + 27 -0.223665 6 Cl px 29 0.154894 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.150184D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.396408 6 Cl pz 37 0.378987 6 Cl pz + 32 0.303531 6 Cl py 31 0.293142 6 Cl px + 36 0.288343 6 Cl py 35 0.280319 6 Cl px + 29 -0.185939 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187694D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618759 2 F px 12 0.483463 2 F px + 18 -0.150439 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187011D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461323 2 F py 18 -0.456239 2 F pz + 13 0.360484 2 F py 14 -0.356469 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.124830D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.431832 2 F py 18 0.429383 2 F pz + 13 0.335434 2 F py 14 0.333368 2 F pz + 20 -0.238016 3 H s 16 0.192450 2 F px + 6 0.175292 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.815898D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496050 1 C py 9 -0.416979 1 C pz + 6 -0.324528 1 C s 36 0.304750 6 Cl py + 4 0.284755 1 C py 7 -0.270006 1 C px + 5 -0.237644 1 C pz 32 0.210861 6 Cl py + 37 -0.210151 6 Cl pz 3 -0.153585 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.498518D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.724482 1 C s 24 -1.213333 5 H s + 22 -1.118615 4 H s 9 -0.392692 1 C pz + 7 -0.278458 1 C px 20 -0.196327 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.089661D-01 + MO Center= -1.7D-01, 1.3D+00, -1.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.763679 3 H s 6 -0.948605 1 C s + 8 -0.873689 1 C py 9 -0.533813 1 C pz + 7 -0.368022 1 C px 24 -0.285174 5 H s + 4 -0.236476 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.386031D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.691994 4 H s 24 -1.525288 5 H s + 7 -1.306980 1 C px 9 0.867563 1 C pz + 3 -0.274484 1 C px 20 -0.269260 3 H s + 5 0.179684 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148453D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755598 6 Cl s 34 -1.641883 6 Cl s + 26 -0.412315 6 Cl s 32 -0.251028 6 Cl py + 36 0.217686 6 Cl py 4 -0.170185 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.939116D-01 + MO Center= 2.2D-01, -7.4D-01, 3.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.757444 6 Cl pz 37 -0.683168 6 Cl pz + 32 0.521188 6 Cl py 36 -0.461609 6 Cl py + 9 -0.405581 1 C pz 31 0.371239 6 Cl px + 5 0.339064 1 C pz 35 -0.334942 6 Cl px + 8 -0.315903 1 C py 19 0.277924 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.142965D-01 + MO Center= 4.5D-01, -1.2D+00, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.004741 6 Cl px 35 -0.922664 6 Cl px + 33 -0.566087 6 Cl pz 37 0.525695 6 Cl pz + 7 -0.475351 1 C px 27 -0.291450 6 Cl px + 9 0.286847 1 C pz 21 0.207880 4 H s + 24 -0.195378 5 H s 3 0.189042 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.759176D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076033 6 Cl py 32 1.017402 6 Cl py + 9 0.470188 1 C pz 34 -0.400461 6 Cl s + 21 0.379134 4 H s 23 0.351533 5 H s + 30 0.339106 6 Cl s 28 -0.288076 6 Cl py + 35 0.265956 6 Cl px 5 -0.250176 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.354855D-01 + MO Center= 2.7D-02, -4.0D-01, -7.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.744603 6 Cl pz 8 0.707330 1 C py + 33 0.692602 6 Cl pz 9 0.529344 1 C pz + 35 -0.502172 6 Cl px 5 -0.476625 1 C pz + 31 0.464142 6 Cl px 7 0.440755 1 C px + 19 -0.405828 3 H s 3 -0.359658 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.993640D-01 + MO Center= -2.4D-01, 5.2D-01, -5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.947508 1 C py 4 -0.790957 1 C py + 9 -0.643732 1 C pz 5 0.551363 1 C pz + 7 0.426036 1 C px 21 -0.333463 4 H s + 32 0.328235 6 Cl py 6 0.321978 1 C s + 19 -0.302589 3 H s 34 0.254269 6 Cl s + + + center of mass + -------------- + x = 0.66457498 y = 0.57391049 z = 1.43628221 + + moments of inertia (a.u.) + ------------------ + 1112.098147500468 0.793552559485 -62.117928284108 + 0.793552559485 207.810914631725 -175.583250237188 + -62.117928284108 -175.583250237188 979.584728839225 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.124797 0.000000 20.846056 + 1 0 1 0 -3.275046 0.000000 20.222502 + 1 0 0 1 -4.898247 0.000000 45.496340 + + 2 2 0 0 -20.167069 0.000000 36.784378 + 2 1 1 0 -5.267454 0.000000 9.844449 + 2 1 0 1 -4.554245 0.000000 61.434812 + 2 0 2 0 -58.239267 0.000000 464.995407 + 2 0 1 1 -17.986303 0.000000 106.581755 + 2 0 0 2 -30.606729 0.000000 153.407754 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587768 0.998108 -1.100050 0.001720 -0.050100 -0.051637 + 2 F 1.084847 6.072871 3.344564 0.004812 0.010246 0.011208 + 3 H -0.265132 2.750280 0.091817 -0.017176 0.029590 -0.001072 + 4 H 0.767582 0.963873 -2.668437 0.024387 0.023380 -0.007599 + 5 H -2.639099 0.679775 -0.763847 -0.026722 0.022465 0.026270 + 6 Cl 0.985041 -2.636230 1.490355 0.012980 -0.035580 0.022830 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.57971912782864 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55305445 0.95116350 -1.05316203 2.000 + 2 1.04817871 7.51122279 3.51110909 1.720 + 3 -0.03531265 2.94498963 0.39355610 1.300 + 4 0.75064345 0.97712051 -2.68227070 1.300 + 5 -2.67520373 0.37665420 -1.90883693 1.300 + 6 1.00949203 -3.08396362 1.48498622 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.939 angstrom**2 + molecular volume = 77.189 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 443.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 443.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5170991923 1.07D-02 3.44D-03 443.9 + 2 -595.5171102083 5.94D-04 4.29D-04 444.0 + 3 -595.5171103671 1.62D-04 1.25D-04 444.3 + 4 -595.5171103781 4.64D-05 3.61D-05 444.5 + 5 -595.5171103784 1.33D-05 1.04D-05 444.7 + 6 -595.5171103787 3.83D-06 2.99D-06 444.8 + 7 -595.5171103766 1.10D-06 8.66D-07 445.0 + 8 -595.5171103746 3.17D-07 2.41D-07 445.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5171103746 + (electrostatic) solvation energy = 595.5171103746 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.517110374619 + One-electron energy = -962.830332659606 + Two-electron energy = 299.672262173447 + Nuclear repulsion energy = 61.692231846395 + COSMO energy = 5.948728265145 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0453 + 2 -25.7522 + 3 -11.3533 + 4 -10.4328 + 5 -7.8960 + 6 -7.8947 + 7 -7.8946 + 8 -1.1973 + 9 -1.0013 + 10 -0.9371 + 11 -0.5999 + 12 -0.5858 + 13 -0.4127 + 14 -0.4113 + 15 -0.4109 + 16 -0.3065 + 17 -0.3065 + 18 -0.3048 + 19 0.0099 + 20 0.1932 + 21 0.2666 + 22 0.2963 + 23 0.7116 + 24 0.8001 + 25 0.8175 + 26 0.8852 + 27 0.9343 + 28 1.0051 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197316D+00 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842710 2 F s 10 -0.254355 2 F s + 11 0.224797 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.001275D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.544456 6 Cl s 34 0.508473 6 Cl s + 26 -0.443128 6 Cl s 6 0.198415 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.371093D-01 + MO Center= -1.6D-01, 3.4D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.607014 1 C s 2 0.216706 1 C s + 1 -0.199496 1 C s 34 -0.194262 6 Cl s + 30 -0.182637 6 Cl s 21 0.161142 4 H s + 26 0.154000 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-5.998513D-01 + MO Center= -5.1D-01, 4.1D-01, -7.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.389253 1 C px 7 0.324018 1 C px + 23 -0.224588 5 H s 21 0.200703 4 H s + 24 -0.193431 5 H s 22 0.153659 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.857781D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.326771 1 C pz 9 0.288139 1 C pz + 19 0.229178 3 H s 4 0.218609 1 C py + 20 0.216483 3 H s 8 0.208029 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.127052D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423556 6 Cl pz 37 0.415528 6 Cl pz + 32 -0.298466 6 Cl py 36 -0.299249 6 Cl py + 29 -0.200609 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.112757D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.561207 6 Cl px 35 0.541091 6 Cl px + 27 -0.263559 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.108650D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422790 6 Cl py 36 0.411116 6 Cl py + 33 0.369971 6 Cl pz 37 0.353273 6 Cl pz + 28 -0.199487 6 Cl py 29 -0.172930 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.065244D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.597649 2 F px 12 0.462976 2 F px + 17 -0.220707 2 F py 13 -0.171024 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.065075D-01 + MO Center= 5.5D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.533296 2 F pz 14 0.413112 2 F pz + 17 -0.294947 2 F py 16 -0.229993 2 F px + 13 -0.228546 2 F py 12 -0.178188 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.047988D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535768 2 F py 13 0.413535 2 F py + 18 0.347552 2 F pz 14 0.268167 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.896083D-03 + MO Center= -1.3D-01, 7.9D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.490319 1 C py 6 -0.419074 1 C s + 9 -0.350016 1 C pz 4 0.303922 1 C py + 36 0.267499 6 Cl py 5 -0.220412 1 C pz + 32 0.205034 6 Cl py 7 -0.168940 1 C px + 37 -0.164680 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.932350D-01 + MO Center= -4.4D-01, 1.0D+00, -2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.222488 1 C s 20 -1.061736 3 H s + 24 -0.768565 5 H s 8 0.482885 1 C py + 7 -0.280251 1 C px 22 -0.229634 4 H s + 4 0.184339 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.665762D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.344539 5 H s 20 -0.888926 3 H s + 7 0.748388 1 C px 9 0.620730 1 C pz + 8 0.575309 1 C py 6 -0.397390 1 C s + 3 0.231261 1 C px 5 0.188575 1 C pz + 4 0.182725 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.963053D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.903456 4 H s 6 -1.070150 1 C s + 9 0.821238 1 C pz 7 -0.786339 1 C px + 3 -0.202058 1 C px 5 0.202522 1 C pz + 24 -0.197257 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.116178D-01 + MO Center= 5.8D-01, -1.7D+00, 8.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767414 6 Cl s 34 -1.641764 6 Cl s + 26 -0.417597 6 Cl s 32 -0.199303 6 Cl py + 36 0.184763 6 Cl py 4 -0.183090 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.001226D-01 + MO Center= 2.7D-01, -1.0D+00, 4.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.801973 6 Cl px 35 -0.727338 6 Cl px + 33 -0.650436 6 Cl pz 37 0.591535 6 Cl pz + 7 -0.455562 1 C px 9 0.404936 1 C pz + 3 0.329419 1 C px 21 0.317704 4 H s + 5 -0.274655 1 C pz 27 -0.233642 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.174735D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.724723 6 Cl pz 37 -0.674785 6 Cl pz + 32 0.666125 6 Cl py 31 0.636249 6 Cl px + 36 -0.617059 6 Cl py 35 -0.592434 6 Cl px + 9 -0.222852 1 C pz 29 -0.209877 6 Cl pz + 28 -0.192989 6 Cl py 27 -0.184243 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.852182D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965738 6 Cl py 36 -0.941675 6 Cl py + 33 -0.527907 6 Cl pz 37 0.511191 6 Cl pz + 31 -0.391363 6 Cl px 35 0.382471 6 Cl px + 28 -0.276959 6 Cl py 30 0.243018 6 Cl s + 34 -0.243676 6 Cl s 4 -0.210038 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.343284D-01 + MO Center= -1.4D-01, -1.3D-01, -2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.869631 1 C px 9 -0.849018 1 C pz + 35 -0.550406 6 Cl px 5 0.535429 1 C pz + 3 -0.524023 1 C px 31 0.511678 6 Cl px + 37 0.465567 6 Cl pz 21 -0.459217 4 H s + 33 -0.448530 6 Cl pz 6 0.245038 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.005064D+00 + MO Center= -3.7D-01, 7.2D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.735410 1 C pz 4 0.630236 1 C py + 7 0.616651 1 C px 8 -0.615996 1 C py + 3 -0.519667 1 C px 5 -0.508944 1 C pz + 34 -0.496653 6 Cl s 23 0.414415 5 H s + 30 0.376717 6 Cl s 19 0.311969 3 H s + + + center of mass + -------------- + x = 0.67549125 y = 0.73350321 z = 1.47505876 + + moments of inertia (a.u.) + ------------------ + 1573.629100663007 0.166765295551 -63.691550171317 + 0.166765295551 222.083515030906 -252.030769266237 + -63.691550171317 -252.030769266237 1424.508776731977 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.66 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.163817 0.000000 21.316773 + 1 0 1 0 -4.363450 0.000000 25.179369 + 1 0 0 1 -5.437358 0.000000 46.328224 + + 2 2 0 0 -20.571672 0.000000 36.769011 + 2 1 1 0 -5.802205 0.000000 14.398486 + 2 1 0 1 -3.585286 0.000000 65.180755 + 2 0 2 0 -79.964890 0.000000 684.648217 + 2 0 1 1 -23.681959 0.000000 151.309334 + 2 0 0 2 -31.578487 0.000000 166.087135 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.553054 0.951163 -1.053162 0.025618 -0.057701 0.011249 + 2 F 1.048179 7.511223 3.511109 0.001193 0.005530 0.003927 + 3 H -0.035313 2.944990 0.393556 0.024801 0.081705 0.036099 + 4 H 0.750643 0.977121 -2.682271 0.000665 0.016618 -0.023941 + 5 H -2.675204 0.376654 -1.908837 -0.066212 -0.010602 -0.049790 + 6 Cl 1.009492 -3.083964 1.484986 0.013935 -0.035551 0.022456 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51711037461860 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64377394 0.91287291 -1.17815120 2.000 + 2 1.59612121 8.64946468 4.15761087 1.720 + 3 0.20552330 3.35264259 0.59542634 1.300 + 4 0.77034508 1.00119556 -2.71766382 1.300 + 5 -3.02699600 -0.03554852 -2.31745830 1.300 + 6 1.54362651 -4.07141834 1.75319470 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.357 angstrom**2 + molecular volume = 85.658 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 445.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 445.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3731914084 2.51D-02 1.03D-02 445.4 + 2 -595.3732494204 1.12D-03 5.05D-04 445.5 + 3 -595.3732497717 1.81D-04 1.05D-04 445.7 + 4 -595.3732497830 4.07D-05 2.86D-05 446.0 + 5 -595.3732497899 1.12D-05 8.34D-06 446.2 + 6 -595.3732498133 3.35D-06 2.48D-06 446.3 + 7 -595.3732498001 1.03D-06 7.24D-07 446.5 + 8 -595.3732497957 3.62D-07 2.45D-07 446.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3732497957 + (electrostatic) solvation energy = 595.3732497957 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.373249795704 + One-electron energy = -943.194882703933 + Two-electron energy = 290.322102220302 + Nuclear repulsion energy = 51.562419158806 + COSMO energy = 5.937111529121 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9932 + 2 -25.7450 + 3 -11.3984 + 4 -10.3819 + 5 -7.8449 + 6 -7.8446 + 7 -7.8445 + 8 -1.1927 + 9 -0.9565 + 10 -0.9285 + 11 -0.5817 + 12 -0.5324 + 13 -0.3771 + 14 -0.3756 + 15 -0.3739 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0287 + 20 0.0699 + 21 0.1771 + 22 0.2829 + 23 0.7113 + 24 0.8255 + 25 0.8364 + 26 0.8560 + 27 0.9059 + 28 0.9929 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192674D+00 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843328 2 F s 10 -0.254356 2 F s + 11 0.224313 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.564673D-01 + MO Center= 7.7D-01, -2.0D+00, 8.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.547283 6 Cl s 34 0.546177 6 Cl s + 26 -0.455604 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.285417D-01 + MO Center= -1.3D-01, 3.9D-01, -8.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.620137 1 C s 2 0.230021 1 C s + 1 -0.204812 1 C s 21 0.192051 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.816881D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.359681 1 C px 7 0.312273 1 C px + 6 -0.235492 1 C s 21 0.218179 4 H s + 24 -0.194091 5 H s 5 -0.183858 1 C pz + 22 0.173113 4 H s 23 -0.168185 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.323897D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.303692 1 C pz 5 0.287652 1 C pz + 20 0.246294 3 H s 8 0.244463 1 C py + 4 0.210509 1 C py 19 0.187587 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.770677D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511234 6 Cl px 31 0.495810 6 Cl px + 27 -0.236067 6 Cl px 36 0.197346 6 Cl py + 32 0.189716 6 Cl py 37 -0.179468 6 Cl pz + 33 -0.173005 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.756175D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.543733 6 Cl pz 33 0.526945 6 Cl pz + 29 -0.250985 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.739209D-01 + MO Center= 7.8D-01, -2.1D+00, 8.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.523635 6 Cl py 32 0.501143 6 Cl py + 28 -0.239482 6 Cl py 35 -0.217717 6 Cl px + 31 -0.208150 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016048D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.499716 2 F px 12 0.386002 2 F px + 17 -0.312032 2 F py 18 0.279721 2 F pz + 13 -0.241031 2 F py 14 0.216066 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016030D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.473644 2 F pz 16 -0.396164 2 F px + 14 0.365863 2 F pz 12 -0.306016 2 F px + 17 -0.209855 2 F py 13 -0.162104 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.012998D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532691 2 F py 13 0.411243 2 F py + 18 0.350245 2 F pz 14 0.270386 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.870300D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.411231 1 C s 8 -0.410494 1 C py + 9 0.337033 1 C pz 20 -0.308442 3 H s + 4 -0.267097 1 C py 24 -0.237602 5 H s + 5 0.231109 1 C pz 7 0.151105 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.989421D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.730889 3 H s 6 -0.605369 1 C s + 8 -0.462098 1 C py 24 0.464016 5 H s + 4 -0.252843 1 C py 7 0.249032 1 C px + 19 0.189647 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.770801D-01 + MO Center= -9.5D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.030169 5 H s 20 -0.581497 3 H s + 7 0.557620 1 C px 9 0.467668 1 C pz + 8 0.423912 1 C py 6 -0.340449 1 C s + 3 0.251047 1 C px 5 0.200885 1 C pz + 4 0.197298 1 C py 23 0.157523 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.829325D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.896009 4 H s 6 -1.186705 1 C s + 7 -0.754772 1 C px 9 0.754666 1 C pz + 3 -0.211502 1 C px 5 0.193868 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.113060D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.722581 6 Cl s 34 -1.580700 6 Cl s + 26 -0.413320 6 Cl s 4 -0.288692 1 C py + 5 0.183665 1 C pz 8 0.158340 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.254564D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.795394 6 Cl py 36 -0.702187 6 Cl py + 33 -0.589470 6 Cl pz 37 0.523601 6 Cl pz + 30 -0.495969 6 Cl s 34 0.478840 6 Cl s + 4 -0.416545 1 C py 8 0.286882 1 C py + 7 -0.265720 1 C px 3 0.243983 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.364093D-01 + MO Center= 3.8D-01, -1.2D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.782721 6 Cl px 35 -0.715079 6 Cl px + 9 0.601409 1 C pz 33 -0.564672 6 Cl pz + 37 0.521307 6 Cl pz 7 -0.499976 1 C px + 5 -0.429074 1 C pz 21 0.333161 4 H s + 3 0.301355 1 C px 27 -0.228163 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.560095D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.726688 6 Cl px 32 0.709154 6 Cl py + 33 0.676664 6 Cl pz 35 -0.676592 6 Cl px + 36 -0.659526 6 Cl py 37 -0.629891 6 Cl pz + 27 -0.210705 6 Cl px 28 -0.205664 6 Cl py + 29 -0.196197 6 Cl pz 9 -0.168366 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.059410D-01 + MO Center= 2.1D-02, -5.0D-01, 2.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.844372 1 C pz 7 -0.739086 1 C px + 5 -0.541683 1 C pz 33 0.537874 6 Cl pz + 31 -0.528962 6 Cl px 37 -0.516761 6 Cl pz + 35 0.511744 6 Cl px 21 0.449639 4 H s + 3 0.444669 1 C px 6 -0.246469 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.928608D-01 + MO Center= -3.8D-01, 6.4D-01, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.929827 3 H s 24 0.896485 5 H s + 7 0.879518 1 C px 8 0.857946 1 C py + 9 0.642691 1 C pz 4 -0.590044 1 C py + 3 -0.567981 1 C px 19 0.478557 3 H s + 5 -0.448115 1 C pz 23 -0.373207 5 H s + + + center of mass + -------------- + x = 1.08000211 y = 0.54006865 z = 1.76375746 + + moments of inertia (a.u.) + ------------------ + 2254.343474664057 3.198861614538 -103.476773566914 + 3.198861614538 317.236269524721 -354.325797180546 + -103.476773566914 -354.325797180546 2069.308896227335 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.24 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.34 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.628386 0.000000 34.692970 + 1 0 1 0 -3.503943 0.000000 18.426597 + 1 0 0 1 -7.053581 0.000000 55.714205 + + 2 2 0 0 -22.701681 0.000000 75.720779 + 2 1 1 0 -7.392517 0.000000 15.451423 + 2 1 0 1 -6.841322 0.000000 115.325731 + 2 0 2 0 -105.972310 0.000000 972.362646 + 2 0 1 1 -29.456532 0.000000 195.208868 + 2 0 0 2 -37.178727 0.000000 229.263395 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.643774 0.912873 -1.178151 0.043408 -0.065423 -0.001648 + 2 F 1.596121 8.649465 4.157611 0.000232 0.000849 0.000569 + 3 H 0.205523 3.352643 0.595426 0.032770 0.084355 0.040407 + 4 H 0.770345 1.001196 -2.717664 0.000009 0.016908 -0.013676 + 5 H -3.026996 -0.035549 -2.317458 -0.080606 -0.024391 -0.056175 + 6 Cl 1.543627 -4.071418 1.753195 0.004187 -0.012298 0.030522 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37324979570394 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61371235 0.83946612 -1.23698559 2.000 + 2 1.93657590 9.86835930 4.93407607 1.720 + 3 0.35445377 3.73911677 0.91669878 1.300 + 4 0.76523861 0.98122738 -2.72695727 1.300 + 5 -3.33580653 -0.06679968 -2.80413627 1.300 + 6 2.00632986 -4.98770043 2.45789318 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 153.011 angstrom**2 + molecular volume = 91.787 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 446.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 446.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2623289389 8.37D-03 3.53D-03 446.8 + 2 -595.2623366894 3.18D-04 2.04D-04 447.0 + 3 -595.2623367359 1.14D-04 8.61D-05 447.3 + 4 -595.2623367399 4.90D-05 3.84D-05 447.5 + 5 -595.2623367396 2.23D-05 1.75D-05 447.8 + 6 -595.2623367395 1.02D-05 8.03D-06 447.9 + 7 -595.2623367408 4.76D-06 3.71D-06 448.1 + 8 -595.2623367311 2.19D-06 1.73D-06 448.3 + 9 -595.2623367359 1.02D-06 8.11D-07 448.4 + 10 -595.2623367335 4.83D-07 3.99D-07 448.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2623367335 + (electrostatic) solvation energy = 595.2623367335 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.262336733522 + One-electron energy = -929.107072632013 + Two-electron energy = 283.505926508891 + Nuclear repulsion energy = 44.312349140127 + COSMO energy = 6.026460249473 + + Time for solution = 1.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9799 + 2 -25.7450 + 3 -11.3859 + 4 -10.3693 + 5 -7.8322 + 6 -7.8322 + 7 -7.8322 + 8 -1.1930 + 9 -0.9473 + 10 -0.9117 + 11 -0.5439 + 12 -0.4619 + 13 -0.3695 + 14 -0.3693 + 15 -0.3686 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0553 + 20 0.0370 + 21 0.1092 + 22 0.3024 + 23 0.7241 + 24 0.8325 + 25 0.8594 + 26 0.8652 + 27 0.8885 + 28 0.9765 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193010D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.473271D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564146 6 Cl s 30 0.554901 6 Cl s + 26 -0.465134 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.117220D-01 + MO Center= -9.0D-02, 4.7D-01, -9.6D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.613464 1 C s 2 0.238193 1 C s + 21 0.221302 4 H s 1 -0.206546 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.438800D-01 + MO Center= -5.7D-01, 4.3D-01, -7.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.363273 1 C s 3 -0.324922 1 C px + 7 -0.281642 1 C px 5 0.238250 1 C pz + 21 -0.218901 4 H s 24 0.189776 5 H s + 9 0.183468 1 C pz 22 -0.180188 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.619488D-01 + MO Center= -4.2D-01, 7.4D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.302976 1 C pz 20 0.267440 3 H s + 5 0.256212 1 C pz 8 0.227413 1 C py + 24 -0.220414 5 H s 7 0.193898 1 C px + 4 0.178397 1 C py 19 0.156768 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.694769D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.430788 6 Cl pz 33 0.409116 6 Cl pz + 35 -0.390514 6 Cl px 31 -0.371442 6 Cl px + 29 -0.195692 6 Cl pz 27 0.177610 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.693463D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.351500 6 Cl py 32 0.334344 6 Cl py + 35 0.333401 6 Cl px 37 0.322029 6 Cl pz + 31 0.317074 6 Cl px 33 0.306260 6 Cl pz + 28 -0.159870 6 Cl py 27 -0.151618 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.685674D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.462312 6 Cl py 32 0.438011 6 Cl py + 35 -0.273281 6 Cl px 31 -0.259350 6 Cl px + 37 -0.221928 6 Cl pz 28 -0.209631 6 Cl py + 33 -0.209691 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018968D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.415044 2 F pz 16 0.389720 2 F px + 14 0.320472 2 F pz 17 -0.318306 2 F py + 12 0.300919 2 F px 13 -0.245781 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.018965D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.512631 2 F px 12 0.395825 2 F px + 18 -0.381915 2 F pz 14 -0.294894 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.018787D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.554366 2 F py 13 0.428029 2 F py + 18 0.327624 2 F pz 14 0.252958 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.530451D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.526142 3 H s 6 -0.443776 1 C s + 24 0.361295 5 H s 9 -0.251571 1 C pz + 8 0.234973 1 C py 19 0.204007 3 H s + 5 -0.198715 1 C pz 4 0.151370 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.703948D-02 + MO Center= -2.8D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598476 1 C py 20 -0.465784 3 H s + 4 0.357881 1 C py 7 -0.242022 1 C px + 6 0.213123 1 C s 24 -0.211075 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.092192D-01 + MO Center= -9.9D-01, 3.8D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.822552 5 H s 7 0.476055 1 C px + 9 0.397494 1 C pz 20 -0.392816 3 H s + 3 0.269565 1 C px 8 0.258129 1 C py + 6 -0.245870 1 C s 5 0.214830 1 C pz + 23 0.189626 5 H s 4 0.155208 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.024240D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.994556 4 H s 6 -1.298080 1 C s + 9 0.787571 1 C pz 7 -0.745113 1 C px + 3 -0.202471 1 C px 5 0.194173 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.240581D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.815310 6 Cl s 34 -1.672452 6 Cl s + 26 -0.433896 6 Cl s 4 -0.171470 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.325092D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.824391 6 Cl py 36 -0.748317 6 Cl py + 33 -0.513617 6 Cl pz 37 0.466153 6 Cl pz + 4 -0.436236 1 C py 31 -0.374446 6 Cl px + 35 0.339920 6 Cl px 8 0.331931 1 C py + 5 0.307930 1 C pz 30 -0.308709 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.594258D-01 + MO Center= 7.4D-01, -2.0D+00, 8.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.813612 6 Cl px 35 -0.753538 6 Cl px + 33 -0.738511 6 Cl pz 37 0.684175 6 Cl pz + 7 -0.465386 1 C px 9 0.448061 1 C pz + 3 0.288234 1 C px 21 0.285856 4 H s + 5 -0.261424 1 C pz 27 -0.236332 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.651937D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756014 6 Cl py 33 0.710975 6 Cl pz + 36 -0.702552 6 Cl py 31 0.686055 6 Cl px + 37 -0.660674 6 Cl pz 35 -0.637518 6 Cl px + 28 -0.219374 6 Cl py 29 -0.206308 6 Cl pz + 27 -0.199076 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.885396D-01 + MO Center= -6.3D-02, -2.7D-01, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.874048 1 C px 9 -0.862723 1 C pz + 21 -0.533523 4 H s 3 -0.526572 1 C px + 5 0.502488 1 C pz 31 0.476776 6 Cl px + 35 -0.448929 6 Cl px 6 0.357689 1 C s + 33 -0.344636 6 Cl pz 37 0.324006 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.765159D-01 + MO Center= 5.5D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.777828 1 C py 8 -0.726080 1 C py + 32 0.524612 6 Cl py 36 -0.519571 6 Cl py + 3 -0.359655 1 C px 7 0.353370 1 C px + 33 -0.347248 6 Cl pz 37 0.343780 6 Cl pz + 5 -0.336994 1 C pz 9 0.319835 1 C pz + + + center of mass + -------------- + x = 1.41110110 y = 0.40342294 z = 2.32197762 + + moments of inertia (a.u.) + ------------------ + 3068.800866460406 29.996820762126 -144.687432833331 + 29.996820762126 427.520750120869 -420.223572347075 + -144.687432833331 -420.223572347075 2823.457733729522 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.502395 0.000000 45.638402 + 1 0 1 0 -3.161179 0.000000 13.714667 + 1 0 0 1 -8.697439 0.000000 74.154560 + + 2 2 0 0 -25.194805 0.000000 116.282737 + 2 1 1 0 -8.203265 0.000000 1.086815 + 2 1 0 1 -11.173283 0.000000 181.976902 + 2 0 2 0 -135.924658 0.000000 1318.548766 + 2 0 1 1 -35.702251 0.000000 224.522876 + 2 0 0 2 -46.373430 0.000000 347.127634 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.613712 0.839466 -1.236986 0.078769 -0.063383 0.002627 + 2 F 1.936576 9.868359 4.934076 0.000039 0.000114 0.000105 + 3 H 0.354454 3.739117 0.916699 0.023127 0.069001 0.035198 + 4 H 0.765239 0.981227 -2.726957 -0.027256 0.012669 0.017019 + 5 H -3.335807 -0.066800 -2.804136 -0.075565 -0.016500 -0.056400 + 6 Cl 2.006330 -4.987700 2.457893 0.000885 -0.001900 0.001452 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26233673352203 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59784667 0.80059168 -1.25266387 2.000 + 2 2.33759830 11.10642892 5.74272134 1.720 + 3 0.49307144 4.16990667 1.19753774 1.300 + 4 0.70969893 1.02906421 -2.82474207 1.300 + 5 -3.67307931 -0.18347858 -3.34439138 1.300 + 6 2.39440843 -5.90558664 3.12466286 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.626 angstrom**2 + molecular volume = 96.687 angstrom**3 + G(cav/disp) = 1.668 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 448.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 448.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1669325102 4.27D-03 1.31D-03 448.7 + 2 -595.1669366226 1.32D-04 6.72D-05 449.0 + 3 -595.1669366325 3.51D-05 2.72D-05 449.3 + 4 -595.1669366321 1.58D-05 9.27D-06 449.5 + 5 -595.1669366222 6.97D-06 6.04D-06 449.7 + 6 -595.1669366506 2.52D-06 1.98D-06 449.9 + 7 -595.1669366293 1.08D-06 6.75D-07 450.1 + 8 -595.1669366409 5.13D-07 4.51D-07 450.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1669366409 + (electrostatic) solvation energy = 595.1669366409 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.166936640851 + One-electron energy = -918.423668087713 + Two-electron energy = 278.321598762338 + Nuclear repulsion energy = 38.833666876355 + COSMO energy = 6.101465808169 + + Time for solution = 1.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3637 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8893 + 11 -0.5088 + 12 -0.3977 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0883 + 20 0.0379 + 21 0.0572 + 22 0.3028 + 23 0.7296 + 24 0.8595 + 25 0.8666 + 26 0.8668 + 27 0.9033 + 28 0.9493 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192986D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461860D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565235 6 Cl s 30 0.554649 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.893298D-01 + MO Center= -6.3D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602078 1 C s 2 0.240367 1 C s + 21 0.228064 4 H s 1 -0.205194 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.087623D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.457164 1 C s 5 0.297435 1 C pz + 3 -0.276042 1 C px 9 0.246900 1 C pz + 7 -0.238240 1 C px 21 -0.218314 4 H s + 22 -0.201417 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.976888D-01 + MO Center= -6.6D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334931 5 H s 9 -0.278231 1 C pz + 20 -0.259924 3 H s 7 -0.244501 1 C px + 5 -0.209905 1 C pz 8 -0.210348 1 C py + 3 -0.180183 1 C px 23 0.166869 5 H s + 4 -0.152276 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683101D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.480212 6 Cl px 31 0.455364 6 Cl px + 37 -0.325001 6 Cl pz 33 -0.308213 6 Cl pz + 27 -0.217887 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682997D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.424567 6 Cl pz 33 0.402563 6 Cl pz + 35 0.315951 6 Cl px 31 0.299583 6 Cl px + 36 0.243530 6 Cl py 32 0.231057 6 Cl py + 29 -0.192626 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682779D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.526115 6 Cl py 32 0.498571 6 Cl py + 28 -0.238595 6 Cl py 37 -0.231397 6 Cl pz + 33 -0.219179 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018770D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.494916 2 F py 18 0.384928 2 F pz + 13 0.382130 2 F py 14 0.297207 2 F pz + 16 0.179900 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018696D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523837 2 F pz 14 0.404466 2 F pz + 17 -0.337091 2 F py 13 -0.260276 2 F py + 16 -0.193483 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018694D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596382 2 F px 12 0.460480 2 F px + 17 -0.258652 2 F py 13 -0.199711 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.832518D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.596772 3 H s 24 0.395962 5 H s + 6 -0.327660 1 C s 19 0.251624 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.786979D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655613 1 C py 4 0.397839 1 C py + 20 -0.319562 3 H s 7 -0.196485 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.716675D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.658159 5 H s 7 0.457968 1 C px + 9 0.363814 1 C pz 3 0.293364 1 C px + 20 -0.286642 3 H s 5 0.226256 1 C pz + 23 0.194637 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.027733D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.959198 4 H s 6 -1.271536 1 C s + 9 0.815266 1 C pz 7 -0.679048 1 C px + 5 0.212783 1 C pz 3 -0.190536 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296331D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858380 6 Cl s 34 -1.713835 6 Cl s + 26 -0.443676 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.594583D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.931783 6 Cl py 36 -0.862298 6 Cl py + 33 -0.578643 6 Cl pz 37 0.535481 6 Cl pz + 31 -0.446299 6 Cl px 35 0.413028 6 Cl px + 28 -0.270738 6 Cl py 4 -0.259088 1 C py + 9 -0.212264 1 C pz 8 0.208612 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665873D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942047 6 Cl px 35 -0.875126 6 Cl px + 33 -0.812136 6 Cl pz 37 0.754441 6 Cl pz + 27 -0.273392 6 Cl px 29 0.235691 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668004D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769112 6 Cl py 33 0.726491 6 Cl pz + 36 -0.714553 6 Cl py 37 -0.674953 6 Cl pz + 31 0.662699 6 Cl px 35 -0.615686 6 Cl px + 28 -0.223197 6 Cl py 29 -0.210829 6 Cl pz + 27 -0.192316 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.032790D-01 + MO Center= -3.6D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.985245 1 C pz 7 0.925360 1 C px + 21 -0.594598 4 H s 3 -0.589099 1 C px + 5 0.577726 1 C pz 6 0.401452 1 C s + 22 -0.271755 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.493276D-01 + MO Center= -1.6D-01, 7.9D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.901003 1 C py 8 -0.778287 1 C py + 3 -0.446780 1 C px 7 0.428128 1 C px + 5 -0.302580 1 C pz 32 0.276825 6 Cl py + 36 -0.267403 6 Cl py 9 0.247452 1 C pz + 33 -0.190656 6 Cl pz 37 0.184147 6 Cl pz + + + center of mass + -------------- + x = 1.71728211 y = 0.27764086 z = 2.87467510 + + moments of inertia (a.u.) + ------------------ + 4021.506918034233 36.379679392748 -196.025257555368 + 36.379679392748 556.909625709900 -502.083994068093 + -196.025257555368 -502.083994068093 3703.554206108641 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.104878 0.000000 55.685939 + 1 0 1 0 -2.797594 0.000000 9.381930 + 1 0 0 1 -9.983591 0.000000 92.316182 + + 2 2 0 0 -28.560633 0.000000 163.026379 + 2 1 1 0 -10.265224 0.000000 -6.136713 + 2 1 0 1 -16.888895 0.000000 263.370181 + 2 0 2 0 -168.616720 0.000000 1725.392521 + 2 0 1 1 -43.067462 0.000000 257.012864 + 2 0 0 2 -57.801599 0.000000 492.802660 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.597847 0.800592 -1.252664 0.055205 -0.045190 0.025519 + 2 F 2.337598 11.106429 5.742721 0.000027 0.000061 0.000067 + 3 H 0.493071 4.169907 1.197538 0.013750 0.049114 0.024400 + 4 H 0.709699 1.029064 -2.824742 -0.007356 0.009308 -0.001132 + 5 H -3.673079 -0.183479 -3.344391 -0.061654 -0.012994 -0.049174 + 6 Cl 2.394408 -5.905587 3.124663 0.000028 -0.000298 0.000321 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16693664085119 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57724850 0.75694605 -1.26475545 2.000 + 2 2.69827291 12.54874678 6.47621344 1.720 + 3 0.62168649 4.69166131 1.47086113 1.300 + 4 0.65269044 1.06731852 -2.93332180 1.300 + 5 -3.99856167 -0.34778749 -3.86109558 1.300 + 6 2.63106806 -6.82229793 3.47544796 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.163 angstrom**2 + molecular volume = 100.181 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 450.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 450.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0964037838 3.02D-03 1.27D-03 450.5 + 2 -595.0964055531 1.59D-04 1.28D-04 450.7 + 3 -595.0964055841 1.17D-04 8.91D-05 451.1 + 4 -595.0964055957 5.53D-05 4.08D-05 451.4 + 5 -595.0964055957 3.48D-05 3.04D-05 451.7 + 6 -595.0964056007 1.96D-05 1.39D-05 452.0 + 7 -595.0964055980 9.77D-06 7.82D-06 452.2 + 8 -595.0964056100 7.98D-06 4.31D-06 452.5 + 9 -595.0964055919 4.52D-06 2.85D-06 452.7 + 10 -595.0964055875 2.59D-06 2.14D-06 452.9 + 11 -595.0964056026 1.43D-06 8.20D-07 453.1 + 12 -595.0964056167 8.61D-07 5.69D-07 453.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0964056167 + (electrostatic) solvation energy = 595.0964056167 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.096405616686 + One-electron energy = -910.240300461216 + Two-electron energy = 274.310137354828 + Nuclear repulsion energy = 34.758250271120 + COSMO energy = 6.075507218582 + + Time for solution = 2.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3557 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4985 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3444 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1106 + 20 0.0190 + 21 0.0376 + 22 0.2963 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9177 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193409D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462706D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.781735D-01 + MO Center= -5.6D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599517 1 C s 2 0.246248 1 C s + 21 0.227213 4 H s 1 -0.205785 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984886D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500781 1 C s 5 0.341864 1 C pz + 9 0.290801 1 C pz 3 -0.235981 1 C px + 21 -0.217653 4 H s 22 -0.213947 4 H s + 7 -0.197800 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684278D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493575 6 Cl py 32 0.467798 6 Cl py + 37 -0.299502 6 Cl pz 33 -0.283860 6 Cl pz + 28 -0.223862 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684098D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.403063 6 Cl px 37 -0.385200 6 Cl pz + 31 0.382087 6 Cl px 33 -0.365160 6 Cl pz + 27 -0.182837 6 Cl px 29 0.174737 6 Cl pz + 36 -0.169350 6 Cl py 32 -0.160532 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684076D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413331 6 Cl px 31 0.391827 6 Cl px + 37 0.318506 6 Cl pz 33 0.301933 6 Cl pz + 36 0.259278 6 Cl py 32 0.245797 6 Cl py + 27 -0.187497 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.444052D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.487502 5 H s 7 -0.268959 1 C px + 9 -0.249884 1 C pz 20 -0.193200 3 H s + 23 0.190427 5 H s 3 -0.187865 1 C px + 5 -0.174835 1 C pz 8 -0.170045 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.023013D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514816 2 F py 13 0.397495 2 F py + 18 0.368943 2 F pz 14 0.284865 2 F pz + 16 0.155955 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022929D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485800 2 F pz 14 0.375096 2 F pz + 16 -0.364662 2 F px 12 -0.281564 2 F px + 17 -0.237680 2 F py 13 -0.183517 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022928D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517852 2 F px 12 0.399845 2 F px + 17 -0.322409 2 F py 13 -0.248939 2 F py + 18 0.230983 2 F pz 14 0.178347 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.105775D-01 + MO Center= -9.1D-02, 1.9D+00, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657126 3 H s 24 0.322196 5 H s + 19 0.304158 3 H s 6 -0.175616 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.902713D-02 + MO Center= -8.9D-01, 3.9D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.550171 5 H s 7 0.372927 1 C px + 9 0.303302 1 C pz 8 0.289479 1 C py + 20 -0.263113 3 H s 3 0.259852 1 C px + 5 0.206472 1 C pz 4 0.196735 1 C py + 23 0.173540 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.762930D-02 + MO Center= -3.2D-01, 4.3D-01, -6.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.604436 1 C py 4 0.362341 1 C py + 7 -0.331126 1 C px 3 -0.203840 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.962659D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.893439 4 H s 6 -1.211352 1 C s + 9 0.825103 1 C pz 7 -0.612769 1 C px + 5 0.231288 1 C pz 3 -0.178911 1 C px + 8 -0.160201 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299713D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861670 6 Cl s 34 -1.716968 6 Cl s + 26 -0.444431 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657797D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993491 6 Cl py 36 -0.922536 6 Cl py + 33 -0.599511 6 Cl pz 37 0.556693 6 Cl pz + 31 -0.437581 6 Cl px 35 0.406331 6 Cl px + 28 -0.288361 6 Cl py 29 0.174008 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666980D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914250 6 Cl px 35 -0.849335 6 Cl px + 33 -0.843731 6 Cl pz 37 0.783822 6 Cl pz + 27 -0.265323 6 Cl px 29 0.244858 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667111D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.739936 6 Cl py 31 0.727121 6 Cl px + 33 0.694974 6 Cl pz 36 -0.687402 6 Cl py + 35 -0.675498 6 Cl px 37 -0.645633 6 Cl pz + 28 -0.214735 6 Cl py 27 -0.211016 6 Cl px + 29 -0.201687 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.176694D-01 + MO Center= -4.3D-01, 3.8D-01, -4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074614 1 C pz 7 -0.800878 1 C px + 5 -0.697931 1 C pz 21 0.538315 4 H s + 3 0.524069 1 C px 6 -0.336993 1 C s + 22 0.270149 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228444D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.848604 1 C py 8 -0.715392 1 C py + 19 0.679569 3 H s 20 -0.468284 3 H s + 7 -0.207121 1 C px 5 0.203339 1 C pz + 21 0.189211 4 H s + + + center of mass + -------------- + x = 1.93643144 y = 0.20836258 z = 3.24721669 + + moments of inertia (a.u.) + ------------------ + 5183.416681278857 12.440207768576 -241.247412549724 + 12.440207768576 679.428768515313 -661.824098569127 + -241.247412549724 -661.824098569127 4789.239250139679 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.629928 0.000000 62.824937 + 1 0 1 0 -1.847228 0.000000 6.912525 + 1 0 0 1 -9.898932 0.000000 104.456447 + + 2 2 0 0 -34.732101 0.000000 202.009205 + 2 1 1 0 -13.473758 0.000000 1.973023 + 2 1 0 1 -25.103788 0.000000 331.540865 + 2 0 2 0 -206.914614 0.000000 2235.192759 + 2 0 1 1 -52.862105 0.000000 327.704784 + 2 0 0 2 -70.801487 0.000000 618.084127 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.577248 0.756946 -1.264755 0.045347 -0.009556 0.039864 + 2 F 2.698273 12.548747 6.476213 0.000025 0.000067 0.000062 + 3 H 0.621686 4.691661 1.470861 0.003815 0.016980 0.007858 + 4 H 0.652690 1.067319 -2.933322 0.002539 0.005570 -0.006895 + 5 H -3.998562 -0.347787 -3.861096 -0.051744 -0.012961 -0.040967 + 6 Cl 2.631068 -6.822298 3.475448 0.000018 -0.000100 0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09640561668584 + neb: sum0a,sum0b,sum0,sum0_old= 0.24818889705997960 0.21006617926805987 0.21006617926805987 0.24818889705997960 1 T 0.10000000000000002 + neb: imax,Gmax= 35 0.18219410530604885 + + neb: Path Energy # 8 + neb: ---------------------------- + neb: 1 -595.65115723259021 + neb: 2 -595.52305466661915 + neb: 3 -595.58833132384655 + neb: 4 -595.57971912782864 + neb: 5 -595.51711037461860 + neb: 6 -595.37324979570394 + neb: 7 -595.26233673352203 + neb: 8 -595.16693664085119 + neb: 9 -595.09640561668584 + neb: 10 -595.04783025341237 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.595E+03 * + neb: : + neb: : * + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.523055 +C -0.253148 0.541326 -0.383456 +F -0.005677 2.332754 0.827479 +H 0.133783 1.123628 0.303340 +H 0.267090 0.521728 -1.240675 +H -1.198649 0.411828 -0.136337 +Cl 0.351448 -0.806980 0.390389 + 6 +energy= -595.588331 +C -0.318094 0.537179 -0.616952 +F 0.253626 2.517593 1.465457 +H -0.088144 1.400131 -0.051526 +H 0.433461 0.496627 -1.348877 +H -1.211058 0.371245 -0.081002 +Cl 0.408446 -0.970728 0.648595 + 6 +energy= -595.579719 +C -0.311034 0.528176 -0.582121 +F 0.574076 3.213624 1.769866 +H -0.140302 1.455385 0.048587 +H 0.406187 0.510059 -1.412076 +H -1.396551 0.359721 -0.404210 +Cl 0.521261 -1.395032 0.788662 + 6 +energy= -595.517110 +C -0.292664 0.503334 -0.557309 +F 0.554672 3.974766 1.857998 +H -0.018687 1.558421 0.208261 +H 0.397223 0.517070 -1.419396 +H -1.415656 0.199317 -1.010113 +Cl 0.534200 -1.631963 0.785821 + 6 +energy= -595.373250 +C -0.340670 0.483071 -0.623451 +F 0.844631 4.577098 2.200112 +H 0.108758 1.774141 0.315086 +H 0.407649 0.529810 -1.438125 +H -1.601817 -0.018811 -1.226346 +Cl 0.816852 -2.154501 0.927750 + 6 +energy= -595.262337 +C -0.324762 0.444226 -0.654584 +F 1.024791 5.222109 2.611000 +H 0.187569 1.978655 0.485096 +H 0.404947 0.519243 -1.443043 +H -1.765232 -0.035349 -1.483884 +Cl 1.061704 -2.639376 1.300661 + 6 +energy= -595.166937 +C -0.316367 0.423655 -0.662881 +F 1.237003 5.877267 3.038916 +H 0.260922 2.206619 0.633709 +H 0.375556 0.544557 -1.494789 +H -1.943709 -0.097093 -1.769775 +Cl 1.267066 -3.125101 1.653500 + 6 +energy= -595.096406 +C -0.305467 0.400558 -0.669279 +F 1.427864 6.640508 3.427063 +H 0.328982 2.482719 0.778346 +H 0.345389 0.564800 -1.552246 +H -2.115947 -0.184041 -2.043203 +Cl 1.392301 -3.610203 1.839127 + 6 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 8 -595.374924 -595.517110 -595.651157 -595.047830 0.18219 0.03416 0.00371 0.00051 453.9 + + + it,converged= 8 F + neb: iteration # 9 + neb: using fixed point + neb: ||,= 4.5832977130889054E-002 0.21006617926805987 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47720948 1.02018923 -0.72654775 2.000 + 2 -0.01127707 4.41771420 1.56369130 1.720 + 3 0.25663960 2.13076112 0.57993082 1.300 + 4 0.50258469 0.98791045 -2.35100826 1.300 + 5 -2.27497913 0.77983544 -0.26233638 1.300 + 6 0.67096731 -1.54319162 0.74285145 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.259 angstrom**2 + molecular volume = 55.868 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 454.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 454.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5303882595 3.67D-02 8.85D-03 454.2 + 2 -595.5304442850 7.86D-04 5.53D-04 454.4 + 3 -595.5304444161 1.20D-04 9.34D-05 454.6 + 4 -595.5304444200 2.06D-05 1.59D-05 454.8 + 5 -595.5304444191 3.53D-06 2.71D-06 455.0 + 6 -595.5304444199 5.96D-07 4.50D-07 455.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5304444199 + (electrostatic) solvation energy = 595.5304444199 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.530444419922 + One-electron energy = -1043.698504378536 + Two-electron energy = 339.714783490376 + Nuclear repulsion energy = 101.527341959230 + COSMO energy = 6.925934509009 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0521 + 2 -25.8306 + 3 -11.1090 + 4 -10.4536 + 5 -7.9179 + 6 -7.9130 + 7 -7.9129 + 8 -1.2810 + 9 -1.1559 + 10 -0.8701 + 11 -0.6522 + 12 -0.6165 + 13 -0.5002 + 14 -0.4245 + 15 -0.4153 + 16 -0.3710 + 17 -0.3682 + 18 -0.2904 + 19 0.2849 + 20 0.3334 + 21 0.3846 + 22 0.5068 + 23 0.7640 + 24 0.8287 + 25 0.8356 + 26 0.8914 + 27 0.9410 + 28 1.0234 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.281043D+00 + MO Center= -2.4D-03, 2.2D+00, 7.8D-01, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.793078 2 F s 10 -0.245788 2 F s + 11 0.224846 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.155885D+00 + MO Center= 1.2D-01, -2.3D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.459902 6 Cl s 6 0.414010 1 C s + 26 -0.366294 6 Cl s 34 0.302768 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.701313D-01 + MO Center= -6.1D-03, 3.7D-02, -2.5D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574127 1 C s 34 -0.457128 6 Cl s + 30 -0.356917 6 Cl s 26 0.290550 6 Cl s + 1 -0.170107 1 C s 2 0.159978 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.521999D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.268275 1 C px 5 -0.250244 1 C pz + 21 0.226899 4 H s 7 0.223206 1 C px + 9 -0.214357 1 C pz 23 -0.187206 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.165367D-01 + MO Center= -1.5D-01, 6.3D-01, -1.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.206964 3 H s 3 0.203817 1 C px + 5 0.204637 1 C pz 4 0.184516 1 C py + 7 0.175934 1 C px 9 0.175005 1 C pz + 8 0.155490 1 C py 17 -0.154372 2 F py + 15 -0.152044 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.001993D-01 + MO Center= 1.2D-01, -1.7D-01, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408904 6 Cl py 36 0.262126 6 Cl py + 33 -0.214852 6 Cl pz 34 -0.214948 6 Cl s + 4 -0.209884 1 C py 8 -0.191282 1 C py + 28 -0.190125 6 Cl py 31 -0.154345 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.244924D-01 + MO Center= 2.7D-01, -1.6D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.446188 6 Cl pz 37 0.411224 6 Cl pz + 32 0.250232 6 Cl py 36 0.246895 6 Cl py + 17 0.214006 2 F py 29 -0.206429 6 Cl pz + 13 0.179916 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.152886D-01 + MO Center= 2.6D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512912 6 Cl px 35 0.486941 6 Cl px + 27 -0.237132 6 Cl px 33 -0.232788 6 Cl pz + 37 -0.223912 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.709573D-01 + MO Center= -6.1D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.426929 2 F pz 16 0.391969 2 F px + 14 -0.338441 2 F pz 12 0.311256 2 F px + 17 0.268075 2 F py 13 0.213445 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.681853D-01 + MO Center= -1.9D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.490322 2 F px 12 0.392541 2 F px + 18 0.350621 2 F pz 20 0.275792 3 H s + 14 0.274260 2 F pz 6 -0.168162 1 C s + 17 -0.159405 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.904254D-01 + MO Center= 3.1D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447344 2 F py 6 0.360061 1 C s + 13 0.350115 2 F py 18 0.270772 2 F pz + 36 -0.246909 6 Cl py 9 0.245154 1 C pz + 32 -0.225002 6 Cl py 4 0.218709 1 C py + 8 0.214106 1 C py 14 0.211767 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.849247D-01 + MO Center= -3.1D-02, -6.7D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.804242 1 C s 34 -1.064905 6 Cl s + 8 -1.042915 1 C py 36 -0.970929 6 Cl py + 37 0.603803 6 Cl pz 24 -0.498582 5 H s + 35 0.460165 6 Cl px 22 -0.411278 4 H s + 9 0.391955 1 C pz 4 -0.284183 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.334475D-01 + MO Center= -4.2D-01, 4.6D-01, -6.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.800462 1 C s 24 -1.351712 5 H s + 22 -1.298569 4 H s 9 -0.607320 1 C pz + 7 -0.502842 1 C px 30 0.257530 6 Cl s + 8 0.256159 1 C py 36 0.253649 6 Cl py + 20 -0.174652 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.845711D-01 + MO Center= -4.9D-01, 4.0D-01, -8.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.972304 4 H s 24 -1.926128 5 H s + 7 -1.483101 1 C px 9 1.204503 1 C pz + 3 -0.207449 1 C px 20 -0.182492 3 H s + 5 0.160748 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.067935D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.700012 3 H s 6 -1.615258 1 C s + 9 -1.202036 1 C pz 8 -0.825052 1 C py + 7 -0.777180 1 C px 34 0.592110 6 Cl s + 15 -0.554689 2 F s 30 -0.497453 6 Cl s + 24 -0.404569 5 H s 17 0.334021 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.639799D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.472310 6 Cl s 30 1.371747 6 Cl s + 32 -0.748564 6 Cl py 36 0.557999 6 Cl py + 20 0.423383 3 H s 8 -0.397072 1 C py + 6 -0.365880 1 C s 26 -0.305617 6 Cl s + 31 0.231619 6 Cl px 33 0.221885 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.287180D-01 + MO Center= 2.6D-01, -8.4D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.012970 6 Cl pz 33 0.962862 6 Cl pz + 35 -0.676321 6 Cl px 31 0.633792 6 Cl px + 34 0.436446 6 Cl s 32 0.318482 6 Cl py + 29 -0.273551 6 Cl pz 30 -0.255048 6 Cl s + 6 -0.223407 1 C s 9 -0.212151 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356096D-01 + MO Center= 3.8D-01, -8.4D-01, 4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.021787 6 Cl px 31 1.006139 6 Cl px + 37 0.735351 6 Cl pz 33 -0.708623 6 Cl pz + 27 -0.285829 6 Cl px 24 -0.250661 5 H s + 22 0.244503 4 H s 29 0.200920 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.914023D-01 + MO Center= -2.9D-01, 5.8D-02, -3.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.430145 6 Cl s 30 -1.048168 6 Cl s + 36 0.810689 6 Cl py 8 0.676612 1 C py + 20 -0.558717 3 H s 37 -0.548481 6 Cl pz + 9 0.540560 1 C pz 35 -0.534700 6 Cl px + 7 0.513589 1 C px 32 -0.479751 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.410224D-01 + MO Center= 2.9D-01, 2.1D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.519620 6 Cl s 20 1.426771 3 H s + 36 -1.348026 6 Cl py 30 0.969603 6 Cl s + 7 0.748154 1 C px 32 0.729868 6 Cl py + 3 -0.397421 1 C px 15 -0.374863 2 F s + 19 -0.334358 3 H s 24 0.266584 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.023363D+00 + MO Center= -3.7D-02, 6.8D-01, -3.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.209623 1 C pz 7 -1.001935 1 C px + 8 -0.932100 1 C py 34 -0.681606 6 Cl s + 4 0.585018 1 C py 5 -0.578065 1 C pz + 21 0.575220 4 H s 22 0.525002 4 H s + 36 -0.480347 6 Cl py 24 -0.448386 5 H s + + + center of mass + -------------- + x = 0.23183666 y = 0.66874422 z = 0.65104977 + + moments of inertia (a.u.) + ------------------ + 490.681257365379 54.429206478815 -10.402444607817 + 54.429206478815 69.127703301006 -50.919115106930 + -10.402444607817 -50.919115106930 462.167323003296 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.74 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.87 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.354867 0.000000 6.925939 + 1 0 1 0 -2.557472 0.000000 23.544813 + 1 0 0 1 -1.622726 0.000000 20.308996 + + 2 2 0 0 -19.379651 0.000000 14.514854 + 2 1 1 0 0.687349 0.000000 -21.702526 + 2 1 0 1 -0.797308 0.000000 9.958944 + 2 0 2 0 -36.949294 0.000000 228.499245 + 2 0 1 1 -4.957487 0.000000 36.944547 + 2 0 0 2 -21.758310 0.000000 40.486865 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477209 1.020189 -0.726548 -0.003107 0.026732 0.041935 + 2 F -0.011277 4.417714 1.563691 -0.005148 -0.075115 -0.049433 + 3 H 0.256640 2.130761 0.579931 -0.015178 -0.090470 -0.019080 + 4 H 0.502585 0.987910 -2.351008 0.000980 -0.016670 0.073494 + 5 H -2.274979 0.779835 -0.262336 0.088246 -0.016930 0.024154 + 6 Cl 0.670967 -1.543192 0.742851 -0.065793 0.172452 -0.071069 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.53044441992199 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59869341 1.01648894 -1.16103795 2.000 + 2 0.48240963 4.76044618 2.77595048 1.720 + 3 -0.16655892 2.65134106 -0.09826938 1.300 + 4 0.81889083 0.93613699 -2.55459017 1.300 + 5 -2.29372250 0.69931178 -0.15806726 1.300 + 6 0.77394901 -1.83658749 1.22874587 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 105.735 angstrom**2 + molecular volume = 65.215 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 455.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 455.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5896598282 1.08D-02 2.63D-03 455.3 + 2 -595.5896691229 1.57D-04 6.71D-05 455.5 + 3 -595.5896691293 2.12D-05 1.63D-05 455.7 + 4 -595.5896691319 4.85D-06 3.92D-06 455.9 + 5 -595.5896691258 1.13D-06 9.24D-07 456.0 + 6 -595.5896691278 2.69D-07 2.16D-07 456.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5896691278 + (electrostatic) solvation energy = 595.5896691278 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589669127830 + One-electron energy = -1010.021324321978 + Two-electron energy = 322.939390029194 + Nuclear repulsion energy = 84.609470196955 + COSMO energy = 6.882794967999 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0593 + 2 -25.8080 + 3 -11.2335 + 4 -10.4507 + 5 -7.9142 + 6 -7.9116 + 7 -7.9115 + 8 -1.2348 + 9 -1.0660 + 10 -0.9318 + 11 -0.6822 + 12 -0.5600 + 13 -0.4459 + 14 -0.4261 + 15 -0.4170 + 16 -0.3453 + 17 -0.3448 + 18 -0.3283 + 19 0.1222 + 20 0.2545 + 21 0.3809 + 22 0.4257 + 23 0.7298 + 24 0.8094 + 25 0.8402 + 26 0.8792 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234810D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828552 2 F s 10 -0.253192 2 F s + 11 0.229347 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066026D+00 + MO Center= 1.6D-01, -4.4D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.473136 6 Cl s 34 0.397660 6 Cl s + 26 -0.380069 6 Cl s 6 0.357669 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.318073D-01 + MO Center= -6.2D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.541349 1 C s 34 -0.365394 6 Cl s + 30 -0.329732 6 Cl s 26 0.274450 6 Cl s + 2 0.182783 1 C s 1 -0.176335 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.821892D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309238 1 C px 7 0.277560 1 C px + 5 -0.254209 1 C pz 21 0.235117 4 H s + 9 -0.230685 1 C pz 23 -0.203505 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.599958D-01 + MO Center= -2.1D-01, 5.6D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316447 1 C py 8 0.273733 1 C py + 19 0.237158 3 H s 20 0.178093 3 H s + 5 0.172763 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.458954D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465889 6 Cl py 36 0.416264 6 Cl py + 28 -0.220167 6 Cl py 33 -0.207093 6 Cl pz + 37 -0.176510 6 Cl pz 9 0.163362 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261381D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.395029 6 Cl pz 31 0.389666 6 Cl px + 37 -0.370865 6 Cl pz 35 0.368347 6 Cl px + 29 0.184235 6 Cl pz 32 -0.183345 6 Cl py + 27 -0.181806 6 Cl px 36 -0.174312 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.170494D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415146 6 Cl px 35 0.392179 6 Cl px + 33 0.306952 6 Cl pz 37 0.285811 6 Cl pz + 32 0.204336 6 Cl py 27 -0.193558 6 Cl px + 36 0.194514 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.453464D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.619058 2 F px 12 0.490271 2 F px + 18 -0.168733 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.448346D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535083 2 F py 13 0.423419 2 F py + 18 -0.326419 2 F pz 14 -0.259156 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283241D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487846 2 F pz 14 0.394440 2 F pz + 17 0.327410 2 F py 20 -0.322765 3 H s + 6 0.283366 1 C s 13 0.266015 2 F py + 8 0.208901 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.222038D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.562882 1 C pz 8 -0.510048 1 C py + 36 -0.450296 6 Cl py 7 0.408201 1 C px + 37 0.363180 6 Cl pz 6 0.321540 1 C s + 34 -0.312920 6 Cl s 4 -0.240326 1 C py + 5 0.235953 1 C pz 32 -0.219941 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544659D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.738100 1 C s 24 -1.186264 5 H s + 22 -1.119849 4 H s 8 -0.330412 1 C py + 9 -0.173749 1 C pz 7 -0.154622 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.808643D-01 + MO Center= -3.8D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.002006 4 H s 24 -1.931591 5 H s + 7 -1.486726 1 C px 9 1.169501 1 C pz + 3 -0.250562 1 C px 5 0.182846 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257159D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.048326 3 H s 6 -1.462160 1 C s + 8 -0.954838 1 C py 9 -0.639011 1 C pz + 7 -0.272007 1 C px 15 -0.225273 2 F s + 18 0.225073 2 F pz 30 -0.223778 6 Cl s + 4 -0.219022 1 C py 34 0.175606 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.298419D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.663318 6 Cl s 34 -1.600406 6 Cl s + 32 -0.390616 6 Cl py 26 -0.382760 6 Cl s + 36 0.305866 6 Cl py 20 0.276901 3 H s + 33 0.245788 6 Cl pz 31 0.209092 6 Cl px + 6 -0.206014 1 C s 37 -0.190071 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.094264D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.761979 6 Cl pz 37 -0.696463 6 Cl pz + 32 0.643971 6 Cl py 36 -0.574446 6 Cl py + 31 0.423862 6 Cl px 35 -0.377853 6 Cl px + 19 0.248855 3 H s 5 0.232626 1 C pz + 9 -0.227463 1 C pz 4 0.222260 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.401688D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007319 6 Cl px 35 -0.979117 6 Cl px + 37 0.704712 6 Cl pz 33 -0.688300 6 Cl pz + 24 -0.330109 5 H s 27 -0.287532 6 Cl px + 22 0.201546 4 H s 29 0.196430 6 Cl pz + 36 -0.197394 6 Cl py 32 0.171218 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.792226D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.169449 6 Cl py 34 0.998566 6 Cl s + 32 -0.883979 6 Cl py 30 -0.703044 6 Cl s + 9 -0.698685 1 C pz 35 -0.522611 6 Cl px + 8 0.505697 1 C py 37 -0.452433 6 Cl pz + 5 0.430156 1 C pz 31 0.386906 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.269633D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.068348 1 C py 37 -0.751889 6 Cl pz + 34 0.703744 6 Cl s 4 -0.551411 1 C py + 33 0.521884 6 Cl pz 35 -0.519025 6 Cl px + 30 -0.503493 6 Cl s 19 -0.455378 3 H s + 7 0.419170 1 C px 22 -0.365924 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048806D+00 + MO Center= -3.2D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.754935 1 C py 4 -0.684892 1 C py + 7 -0.595550 1 C px 3 0.530976 1 C px + 6 0.519983 1 C s 5 0.451045 1 C pz + 32 0.416581 6 Cl py 36 -0.372701 6 Cl py + 30 0.309398 6 Cl s 33 -0.305150 6 Cl pz + + + center of mass + -------------- + x = 0.39701804 y = 0.61944137 z = 1.14422728 + + moments of inertia (a.u.) + ------------------ + 674.535904401714 31.634734116037 -33.970362174417 + 31.634734116037 156.458134112792 -106.299473097958 + -33.970362174417 -106.299473097958 567.678382781677 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.65 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.076583 0.000000 12.265269 + 1 0 1 0 -2.582670 0.000000 22.007752 + 1 0 0 1 -3.508361 0.000000 36.095080 + + 2 2 0 0 -19.449857 0.000000 20.387511 + 2 1 1 0 -1.576235 0.000000 -8.426289 + 2 1 0 1 -2.662153 0.000000 30.676714 + 2 0 2 0 -41.128722 0.000000 275.893040 + 2 0 1 1 -11.191497 0.000000 70.725354 + 2 0 0 2 -26.686009 0.000000 109.668617 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.598693 1.016489 -1.161038 -0.031407 -0.013982 -0.071356 + 2 F 0.482410 4.760446 2.775950 0.001826 0.001466 0.007968 + 3 H -0.166559 2.651341 -0.098269 -0.025146 -0.023208 -0.028649 + 4 H 0.818891 0.936137 -2.554590 0.021650 0.020962 0.040818 + 5 H -2.293722 0.699312 -0.158067 0.045898 0.017618 0.051461 + 6 Cl 0.773949 -1.836587 1.228746 -0.012821 -0.002856 -0.000242 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58966912782989 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58788068 1.00303736 -1.09479503 2.000 + 2 1.08444180 6.07449043 3.34384411 1.720 + 3 -0.26306107 2.74766278 0.09245917 1.300 + 4 0.76510386 0.96156225 -2.66772660 1.300 + 5 -2.63656486 0.67702819 -0.76848069 1.300 + 6 0.98383063 -2.63358323 1.48812257 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 126 + molecular surface = 117.129 angstrom**2 + molecular volume = 71.457 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 456.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 456.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5808504117 1.08D-02 4.17D-03 456.4 + 2 -595.5808598831 1.75D-04 9.26D-05 456.6 + 3 -595.5808598917 2.55D-05 1.49D-05 456.8 + 4 -595.5808598922 4.97D-06 3.82D-06 457.0 + 5 -595.5808598878 1.16D-06 9.84D-07 457.1 + 6 -595.5808598921 3.02D-07 2.62D-07 457.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5808598921 + (electrostatic) solvation energy = 595.5808598921 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580859892077 + One-electron energy = -978.626109327789 + Two-electron energy = 307.391644490190 + Nuclear repulsion energy = 69.322145912504 + COSMO energy = 6.331459033017 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0510 + 2 -25.7713 + 3 -11.3145 + 4 -10.4387 + 5 -7.9020 + 6 -7.9004 + 7 -7.9004 + 8 -1.2085 + 9 -1.0164 + 10 -0.9566 + 11 -0.6692 + 12 -0.5895 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0384 + 20 0.2507 + 21 0.3109 + 22 0.3382 + 23 0.7149 + 24 0.7934 + 25 0.8141 + 26 0.8762 + 27 0.9347 + 28 0.9990 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208473D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840036 2 F s 10 -0.254252 2 F s + 11 0.226371 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016359D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498126 6 Cl s 34 0.451817 6 Cl s + 26 -0.402576 6 Cl s 6 0.310150 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.565677D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.547665 1 C s 34 -0.300389 6 Cl s + 30 -0.287714 6 Cl s 26 0.240833 6 Cl s + 2 0.202841 1 C s 1 -0.184180 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.691541D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346331 1 C px 7 0.283038 1 C px + 21 0.238710 4 H s 5 -0.230856 1 C pz + 23 -0.203549 5 H s 9 -0.187356 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.894646D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295149 1 C py 19 0.253730 3 H s + 8 0.242693 1 C py 5 0.241151 1 C pz + 20 0.199068 3 H s 9 0.194025 1 C pz + 3 0.163806 1 C px 23 -0.150866 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.220409D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442062 6 Cl py 36 0.428856 6 Cl py + 33 -0.217229 6 Cl pz 28 -0.210294 6 Cl py + 37 -0.210683 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.159154D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.478291 6 Cl px 35 0.456849 6 Cl px + 33 -0.329552 6 Cl pz 37 -0.314514 6 Cl pz + 27 -0.224085 6 Cl px 29 0.154404 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.151276D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.398052 6 Cl pz 37 0.380505 6 Cl pz + 32 0.303481 6 Cl py 31 0.291160 6 Cl px + 36 0.288285 6 Cl py 35 0.278393 6 Cl px + 29 -0.186703 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.188013D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618837 2 F px 12 0.483530 2 F px + 18 -0.150518 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187339D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.460948 2 F py 18 -0.456592 2 F pz + 13 0.360195 2 F py 14 -0.356747 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125380D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432359 2 F py 18 0.428986 2 F pz + 13 0.335850 2 F py 14 0.333064 2 F pz + 20 -0.239509 3 H s 16 0.192146 2 F px + 6 0.176542 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.836466D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496925 1 C py 9 -0.416965 1 C pz + 6 -0.323560 1 C s 36 0.305595 6 Cl py + 4 0.285084 1 C py 7 -0.269985 1 C px + 5 -0.237444 1 C pz 32 0.211246 6 Cl py + 37 -0.209863 6 Cl pz 3 -0.153449 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.507144D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.734343 1 C s 24 -1.211228 5 H s + 22 -1.126143 4 H s 9 -0.394983 1 C pz + 7 -0.273543 1 C px 20 -0.207295 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.108864D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.774019 3 H s 6 -0.944439 1 C s + 8 -0.879099 1 C py 9 -0.534800 1 C pz + 7 -0.382048 1 C px 24 -0.308128 5 H s + 4 -0.235807 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.382143D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.681114 4 H s 24 -1.527126 5 H s + 7 -1.303424 1 C px 9 0.867092 1 C pz + 20 -0.283831 3 H s 3 -0.273636 1 C px + 5 0.179825 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148727D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755437 6 Cl s 34 -1.641820 6 Cl s + 26 -0.412255 6 Cl s 32 -0.252062 6 Cl py + 36 0.218526 6 Cl py 4 -0.169686 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.933887D-01 + MO Center= 2.2D-01, -7.3D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.752886 6 Cl pz 37 -0.678063 6 Cl pz + 32 0.521243 6 Cl py 36 -0.461793 6 Cl py + 9 -0.406336 1 C pz 31 0.373462 6 Cl px + 5 0.338353 1 C pz 35 -0.336321 6 Cl px + 8 -0.323220 1 C py 19 0.282049 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.141035D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.002098 6 Cl px 35 -0.919999 6 Cl px + 33 -0.568895 6 Cl pz 37 0.528062 6 Cl pz + 7 -0.477144 1 C px 27 -0.290700 6 Cl px + 9 0.287805 1 C pz 21 0.209030 4 H s + 24 -0.194761 5 H s 3 0.190605 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.761965D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076945 6 Cl py 32 1.017304 6 Cl py + 9 0.467812 1 C pz 34 -0.404548 6 Cl s + 21 0.378396 4 H s 23 0.351622 5 H s + 30 0.342615 6 Cl s 28 -0.288005 6 Cl py + 35 0.265412 6 Cl px 5 -0.248781 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.346633D-01 + MO Center= 2.9D-02, -4.0D-01, -7.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745457 6 Cl pz 8 0.720896 1 C py + 33 0.691968 6 Cl pz 9 0.526853 1 C pz + 35 -0.505455 6 Cl px 5 -0.468880 1 C pz + 31 0.466306 6 Cl px 7 0.443167 1 C px + 19 -0.410970 3 H s 3 -0.356428 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.989622D-01 + MO Center= -2.3D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.928821 1 C py 4 -0.779366 1 C py + 9 -0.662434 1 C pz 5 0.563450 1 C pz + 7 0.442882 1 C px 21 -0.339490 4 H s + 32 0.330392 6 Cl py 6 0.320696 1 C s + 19 -0.294970 3 H s 24 0.258855 5 H s + + + center of mass + -------------- + x = 0.66386158 y = 0.57644337 z = 1.43581865 + + moments of inertia (a.u.) + ------------------ + 1111.511697473675 0.716903367556 -62.011419082691 + 0.716903367556 207.392406367365 -175.719653833911 + -62.011419082691 -175.719653833911 979.313881848905 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.121758 0.000000 20.823291 + 1 0 1 0 -3.281616 0.000000 20.303976 + 1 0 0 1 -4.895712 0.000000 45.480162 + + 2 2 0 0 -20.170977 0.000000 36.718494 + 2 1 1 0 -5.265287 0.000000 9.929750 + 2 1 0 1 -4.540763 0.000000 61.347260 + 2 0 2 0 -58.244388 0.000000 464.971960 + 2 0 1 1 -17.989589 0.000000 106.764589 + 2 0 0 2 -30.594003 0.000000 153.185624 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587881 1.003037 -1.094795 0.000722 -0.047980 -0.048877 + 2 F 1.084442 6.074490 3.343844 0.004800 0.010248 0.011223 + 3 H -0.263061 2.747663 0.092459 -0.017196 0.027906 -0.002299 + 4 H 0.765104 0.961562 -2.667727 0.024790 0.023377 -0.008403 + 5 H -2.636565 0.677028 -0.768481 -0.026094 0.022056 0.025634 + 6 Cl 0.983831 -2.633583 1.488123 0.012978 -0.035608 0.022721 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58085989207711 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55618662 0.95669283 -1.05507274 2.000 + 2 1.05150421 7.51782562 3.51478078 1.720 + 3 -0.03627864 2.93938197 0.39121530 1.300 + 4 0.75070085 0.97561001 -2.68009906 1.300 + 5 -2.67079420 0.37512301 -1.90642687 1.300 + 6 1.01145649 -3.08661644 1.48442681 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.900 angstrom**2 + molecular volume = 77.178 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 457.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 457.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5183785610 1.05D-02 3.39D-03 457.5 + 2 -595.5183892235 5.85D-04 4.22D-04 457.6 + 3 -595.5183893776 1.59D-04 1.22D-04 457.9 + 4 -595.5183893883 4.52D-05 3.52D-05 458.1 + 5 -595.5183893886 1.29D-05 1.01D-05 458.3 + 6 -595.5183893889 3.70D-06 2.88D-06 458.5 + 7 -595.5183893868 1.06D-06 8.31D-07 458.7 + 8 -595.5183893849 3.02D-07 2.30D-07 458.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5183893849 + (electrostatic) solvation energy = 595.5183893849 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.518389384898 + One-electron energy = -962.757239617353 + Two-electron energy = 299.637332728478 + Nuclear repulsion energy = 61.654622411097 + COSMO energy = 5.946895092879 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0446 + 2 -25.7520 + 3 -11.3533 + 4 -10.4322 + 5 -7.8953 + 6 -7.8940 + 7 -7.8940 + 8 -1.1972 + 9 -1.0008 + 10 -0.9382 + 11 -0.6013 + 12 -0.5876 + 13 -0.4122 + 14 -0.4108 + 15 -0.4104 + 16 -0.3064 + 17 -0.3063 + 18 -0.3047 + 19 0.0098 + 20 0.1940 + 21 0.2678 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8177 + 26 0.8846 + 27 0.9334 + 28 1.0036 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197155D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842729 2 F s 10 -0.254355 2 F s + 11 0.224782 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.000842D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543187 6 Cl s 34 0.507568 6 Cl s + 26 -0.442184 6 Cl s 6 0.201935 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.381959D-01 + MO Center= -1.6D-01, 3.3D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.605591 1 C s 2 0.216666 1 C s + 1 -0.199184 1 C s 34 -0.197290 6 Cl s + 30 -0.185728 6 Cl s 21 0.160636 4 H s + 26 0.156580 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.013025D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.390222 1 C px 7 0.324870 1 C px + 23 -0.227429 5 H s 21 0.196535 4 H s + 24 -0.193651 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.876126D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.329795 1 C pz 9 0.289442 1 C pz + 19 0.229042 3 H s 4 0.217056 1 C py + 20 0.214447 3 H s 8 0.205849 1 C py + 21 -0.150907 4 H s + + Vector 13 Occ=2.000000D+00 E=-4.122066D-01 + MO Center= 4.4D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423864 6 Cl pz 37 0.416210 6 Cl pz + 32 -0.298631 6 Cl py 36 -0.299737 6 Cl py + 29 -0.200773 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.108395D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.560795 6 Cl px 35 0.541197 6 Cl px + 27 -0.263415 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.104402D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422665 6 Cl py 36 0.411424 6 Cl py + 33 0.369578 6 Cl pz 37 0.353209 6 Cl pz + 28 -0.199464 6 Cl py 29 -0.172783 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.063555D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596115 2 F px 12 0.461749 2 F px + 17 -0.223031 2 F py 13 -0.172806 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.063395D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532590 2 F pz 14 0.412530 2 F pz + 17 -0.293368 2 F py 16 -0.233686 2 F px + 13 -0.227301 2 F py 12 -0.181033 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.046789D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535747 2 F py 13 0.413514 2 F py + 18 0.347518 2 F pz 14 0.268141 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.803168D-03 + MO Center= -1.4D-01, 8.4D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.492120 1 C py 6 -0.413008 1 C s + 9 -0.351346 1 C pz 4 0.304890 1 C py + 36 0.265871 6 Cl py 5 -0.220907 1 C pz + 32 0.204117 6 Cl py 7 -0.169779 1 C px + 37 -0.163360 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.939733D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.234555 1 C s 20 -1.064625 3 H s + 24 -0.774771 5 H s 8 0.478008 1 C py + 7 -0.279881 1 C px 22 -0.232525 4 H s + 4 0.181689 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.678333D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.349895 5 H s 20 -0.899761 3 H s + 7 0.748956 1 C px 9 0.626002 1 C pz + 8 0.582166 1 C py 6 -0.397605 1 C s + 3 0.229949 1 C px 5 0.188919 1 C pz + 4 0.183525 1 C py 22 0.151858 4 H s + + Vector 22 Occ=0.000000D+00 E= 2.962584D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904758 4 H s 6 -1.067355 1 C s + 9 0.818842 1 C pz 7 -0.791662 1 C px + 3 -0.202962 1 C px 24 -0.203312 5 H s + 5 0.201566 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.116435D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767841 6 Cl s 34 -1.641766 6 Cl s + 26 -0.417812 6 Cl s 32 -0.196486 6 Cl py + 4 -0.183808 1 C py 36 0.182560 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.002085D-01 + MO Center= 2.7D-01, -9.9D-01, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.800561 6 Cl px 35 -0.725898 6 Cl px + 33 -0.648048 6 Cl pz 37 0.588942 6 Cl pz + 7 -0.461254 1 C px 9 0.407157 1 C pz + 3 0.331326 1 C px 21 0.319206 4 H s + 5 -0.275792 1 C pz 27 -0.233256 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.176627D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725272 6 Cl pz 37 -0.675027 6 Cl pz + 32 0.665643 6 Cl py 31 0.635127 6 Cl px + 36 -0.616480 6 Cl py 35 -0.591161 6 Cl px + 9 -0.226008 1 C pz 29 -0.210061 6 Cl pz + 28 -0.192868 6 Cl py 27 -0.183939 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.845731D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965180 6 Cl py 36 -0.939122 6 Cl py + 33 -0.528854 6 Cl pz 37 0.511054 6 Cl pz + 31 -0.389585 6 Cl px 35 0.379862 6 Cl px + 28 -0.276929 6 Cl py 30 0.234437 6 Cl s + 34 -0.234395 6 Cl s 4 -0.211782 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.333548D-01 + MO Center= -1.4D-01, -1.3D-01, -2.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870452 1 C px 9 -0.842599 1 C pz + 35 -0.554013 6 Cl px 5 0.531119 1 C pz + 3 -0.524395 1 C px 31 0.516601 6 Cl px + 37 0.466156 6 Cl pz 21 -0.457082 4 H s + 33 -0.449149 6 Cl pz 6 0.242830 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.003645D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.737859 1 C pz 4 0.630039 1 C py + 8 -0.613291 1 C py 7 0.606717 1 C px + 3 -0.512705 1 C px 5 -0.510645 1 C pz + 34 -0.492998 6 Cl s 23 0.417514 5 H s + 30 0.375037 6 Cl s 19 0.314557 3 H s + + + center of mass + -------------- + x = 0.67690907 y = 0.73481225 z = 1.47548671 + + moments of inertia (a.u.) + ------------------ + 1576.413791458401 0.069479455756 -63.943239582349 + 0.069479455756 222.611186979116 -252.672443333303 + -63.943239582349 -252.672443333303 1427.080373047619 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.33 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.46 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.174726 0.000000 21.364807 + 1 0 1 0 -4.356426 0.000000 25.218223 + 1 0 0 1 -5.449640 0.000000 46.342536 + + 2 2 0 0 -20.580805 0.000000 36.896773 + 2 1 1 0 -5.819626 0.000000 14.502877 + 2 1 0 1 -3.608897 0.000000 65.373057 + 2 0 2 0 -80.122855 0.000000 685.845802 + 2 0 1 1 -23.723652 0.000000 151.683797 + 2 0 0 2 -31.609458 0.000000 166.292560 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.556187 0.956693 -1.055073 0.024775 -0.056842 0.010988 + 2 F 1.051504 7.517826 3.514781 0.001193 0.005459 0.003867 + 3 H -0.036279 2.939382 0.391215 0.024963 0.081166 0.036026 + 4 H 0.750701 0.975610 -2.680099 0.000632 0.016392 -0.023595 + 5 H -2.670794 0.375123 -1.906427 -0.065418 -0.010894 -0.049497 + 6 Cl 1.011456 -3.086616 1.484427 0.013855 -0.035280 0.022211 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51838938489834 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64791891 0.91893712 -1.17836959 2.000 + 2 1.59831545 8.65731876 4.16261124 1.720 + 3 0.20321634 3.34672431 0.59347815 1.300 + 4 0.77031089 0.99937467 -2.71635677 1.300 + 5 -3.02094678 -0.03331300 -2.31501065 1.300 + 6 1.54622155 -4.07615650 1.75473236 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 21, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 141 + molecular surface = 142.318 angstrom**2 + molecular volume = 85.651 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 459.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 459.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3742934574 1.21D-02 4.57D-03 459.1 + 2 -595.3743138226 5.98D-04 2.87D-04 459.2 + 3 -595.3743138988 8.10D-05 4.69D-05 459.5 + 4 -595.3743138997 1.84D-05 1.33D-05 459.8 + 5 -595.3743138949 5.15D-06 3.87D-06 460.0 + 6 -595.3743138921 1.54D-06 1.13D-06 460.1 + 7 -595.3743138928 4.75D-07 3.35D-07 460.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3743138928 + (electrostatic) solvation energy = 595.3743138928 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.374313892843 + One-electron energy = -943.107888590371 + Two-electron energy = 290.279058380098 + Nuclear repulsion energy = 51.521314465031 + COSMO energy = 5.933201852398 + + Time for solution = 1.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9926 + 2 -25.7450 + 3 -11.3989 + 4 -10.3812 + 5 -7.8442 + 6 -7.8439 + 7 -7.8438 + 8 -1.1927 + 9 -0.9557 + 10 -0.9298 + 11 -0.5831 + 12 -0.5354 + 13 -0.3765 + 14 -0.3748 + 15 -0.3727 + 16 -0.3016 + 17 -0.3016 + 18 -0.3014 + 19 -0.0301 + 20 0.0698 + 21 0.1780 + 22 0.2820 + 23 0.7118 + 24 0.8249 + 25 0.8367 + 26 0.8569 + 27 0.9052 + 28 0.9923 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192718D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843331 2 F s 10 -0.254356 2 F s + 11 0.224310 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.557031D-01 + MO Center= 7.7D-01, -2.0D+00, 8.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.545338 6 Cl s 34 0.543954 6 Cl s + 26 -0.453899 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.297687D-01 + MO Center= -1.3D-01, 3.8D-01, -7.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.618885 1 C s 2 0.229118 1 C s + 1 -0.204223 1 C s 21 0.190571 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.831008D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360351 1 C px 7 0.312729 1 C px + 6 -0.233469 1 C s 21 0.218428 4 H s + 24 -0.192705 5 H s 5 -0.183770 1 C pz + 22 0.172529 4 H s 23 -0.168352 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.353503D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.305750 1 C pz 5 0.288163 1 C pz + 8 0.243587 1 C py 20 0.243920 3 H s + 4 0.210156 1 C py 19 0.187648 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.765161D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511239 6 Cl px 31 0.495422 6 Cl px + 27 -0.235921 6 Cl px 36 0.202959 6 Cl py + 32 0.194867 6 Cl py 37 -0.173888 6 Cl pz + 33 -0.167409 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.747713D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.545851 6 Cl pz 33 0.528179 6 Cl pz + 29 -0.251669 6 Cl pz 35 0.173161 6 Cl px + 31 0.165742 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.726502D-01 + MO Center= 7.9D-01, -2.1D+00, 8.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.531248 6 Cl py 32 0.509949 6 Cl py + 28 -0.243517 6 Cl py 35 -0.199739 6 Cl px + 31 -0.191046 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016465D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.496899 2 F px 12 0.383820 2 F px + 17 -0.313513 2 F py 18 0.283074 2 F pz + 13 -0.242172 2 F py 14 0.218653 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016447D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.471762 2 F pz 16 -0.399656 2 F px + 14 0.364404 2 F pz 12 -0.308709 2 F px + 17 -0.207472 2 F py 13 -0.160261 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013534D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532767 2 F py 13 0.411303 2 F py + 18 0.350103 2 F pz 14 0.270278 2 F pz + + Vector 19 Occ=0.000000D+00 E=-3.006343D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.413908 1 C py 6 0.404184 1 C s + 9 0.339821 1 C pz 20 -0.305391 3 H s + 4 -0.268909 1 C py 5 0.230678 1 C pz + 24 -0.231201 5 H s 7 0.153359 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.977370D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.734631 3 H s 6 -0.613847 1 C s + 24 0.468422 5 H s 8 -0.458237 1 C py + 4 -0.250097 1 C py 7 0.247682 1 C px + 19 0.190407 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.780025D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.036277 5 H s 20 -0.585648 3 H s + 7 0.559424 1 C px 9 0.468958 1 C pz + 8 0.428817 1 C py 6 -0.342758 1 C s + 3 0.250146 1 C px 5 0.199817 1 C pz + 4 0.198427 1 C py 23 0.157198 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.820277D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.893849 4 H s 6 -1.184695 1 C s + 7 -0.756362 1 C px 9 0.752882 1 C pz + 3 -0.211775 1 C px 5 0.192831 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.118077D-01 + MO Center= 6.7D-01, -1.8D+00, 6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.720244 6 Cl s 34 -1.578495 6 Cl s + 26 -0.412780 6 Cl s 4 -0.290835 1 C py + 5 0.185525 1 C pz 8 0.160809 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.249479D-01 + MO Center= 6.2D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.797636 6 Cl py 36 -0.703565 6 Cl py + 33 -0.575785 6 Cl pz 37 0.510742 6 Cl pz + 30 -0.504068 6 Cl s 34 0.486473 6 Cl s + 4 -0.419012 1 C py 8 0.289693 1 C py + 7 -0.258486 1 C px 3 0.240103 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.366720D-01 + MO Center= 3.6D-01, -1.2D+00, 3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.779100 6 Cl px 35 -0.711755 6 Cl px + 9 0.611232 1 C pz 33 -0.562526 6 Cl pz + 37 0.518958 6 Cl pz 7 -0.512948 1 C px + 5 -0.433512 1 C pz 21 0.340452 4 H s + 3 0.310637 1 C px 27 -0.227112 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.568826D-01 + MO Center= 7.8D-01, -2.0D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.723733 6 Cl px 32 0.706517 6 Cl py + 33 0.680401 6 Cl pz 35 -0.674044 6 Cl px + 36 -0.656969 6 Cl py 37 -0.633527 6 Cl pz + 27 -0.209833 6 Cl px 28 -0.204902 6 Cl py + 29 -0.197265 6 Cl pz 9 -0.184854 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.052363D-01 + MO Center= 3.5D-02, -5.3D-01, 4.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.834358 1 C pz 7 -0.732915 1 C px + 33 0.550345 6 Cl pz 5 -0.535985 1 C pz + 31 -0.532562 6 Cl px 37 -0.528394 6 Cl pz + 35 0.514521 6 Cl px 3 0.442551 1 C px + 21 0.443551 4 H s 6 -0.242373 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.923193D-01 + MO Center= -3.7D-01, 6.5D-01, -4.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.937204 3 H s 24 0.894557 5 H s + 7 0.885338 1 C px 8 0.857856 1 C py + 9 0.644824 1 C pz 4 -0.587853 1 C py + 3 -0.571833 1 C px 19 0.482131 3 H s + 5 -0.447933 1 C pz 23 -0.366775 5 H s + + + center of mass + -------------- + x = 1.08125488 y = 0.54080427 z = 1.76590223 + + moments of inertia (a.u.) + ------------------ + 2258.752533372487 3.437035930851 -103.769775225686 + 3.437035930851 317.931411966291 -354.992154008489 + -103.769775225686 -354.992154008489 2073.529077105005 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.36 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.33 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.633087 0.000000 34.735672 + 1 0 1 0 -3.506692 0.000000 18.447617 + 1 0 0 1 -7.058941 0.000000 55.785844 + + 2 2 0 0 -22.716346 0.000000 75.914717 + 2 1 1 0 -7.420235 0.000000 15.367435 + 2 1 0 1 -6.862481 0.000000 115.605594 + 2 0 2 0 -106.117456 0.000000 974.265489 + 2 0 1 1 -29.534886 0.000000 195.591473 + 2 0 0 2 -37.212272 0.000000 229.711861 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.647919 0.918937 -1.178370 0.042077 -0.062249 -0.025957 + 2 F 1.598315 8.657319 4.162611 0.000226 0.000825 0.000553 + 3 H 0.203216 3.346724 0.593478 0.032862 0.084077 0.040392 + 4 H 0.770311 0.999375 -2.716357 0.000471 0.015596 -0.013828 + 5 H -3.020947 -0.033313 -2.315011 -0.080341 -0.024746 -0.056236 + 6 Cl 1.546222 -4.076156 1.754732 0.004706 -0.013503 0.055077 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37431389284336 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.62152772 0.84565370 -1.23730904 2.000 + 2 1.93812674 9.87314789 4.93720072 1.720 + 3 0.35267846 3.73388688 0.91426778 1.300 + 4 0.76774883 0.98014597 -2.72903827 1.300 + 5 -3.32955764 -0.06560202 -2.80059083 1.300 + 6 2.00774594 -4.99106905 2.46033309 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.957 angstrom**2 + molecular volume = 91.763 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 460.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 460.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2654767601 1.42D-02 5.63D-03 460.5 + 2 -595.2655052004 1.95D-03 9.64D-04 460.7 + 3 -595.2655063049 5.08D-04 2.62D-04 460.9 + 4 -595.2655063983 1.66D-04 1.15D-04 461.1 + 5 -595.2655064083 6.69D-05 5.12D-05 461.4 + 6 -595.2655064109 2.97D-05 2.33D-05 461.6 + 7 -595.2655064103 1.36D-05 1.07D-05 461.8 + 8 -595.2655063906 6.24D-06 4.90D-06 462.0 + 9 -595.2655063822 2.87D-06 2.28D-06 462.1 + 10 -595.2655063816 1.34D-06 1.07D-06 462.3 + 11 -595.2655063866 6.21D-07 4.92D-07 462.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2655063866 + (electrostatic) solvation energy = 595.2655063866 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.265506386562 + One-electron energy = -929.031826199532 + Two-electron energy = 283.462462382796 + Nuclear repulsion energy = 44.279356733946 + COSMO energy = 6.024500696228 + + Time for solution = 1.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9805 + 2 -25.7457 + 3 -11.3856 + 4 -10.3700 + 5 -7.8329 + 6 -7.8329 + 7 -7.8329 + 8 -1.1938 + 9 -0.9480 + 10 -0.9084 + 11 -0.5429 + 12 -0.4624 + 13 -0.3702 + 14 -0.3701 + 15 -0.3693 + 16 -0.3027 + 17 -0.3027 + 18 -0.3027 + 19 -0.0546 + 20 0.0380 + 21 0.1113 + 22 0.3053 + 23 0.7235 + 24 0.8324 + 25 0.8597 + 26 0.8645 + 27 0.8909 + 28 0.9763 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193781D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.480252D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564262 6 Cl s 30 0.554964 6 Cl s + 26 -0.465203 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.083882D-01 + MO Center= -1.0D-01, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.617887 1 C s 2 0.238748 1 C s + 21 0.218572 4 H s 1 -0.207205 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.429319D-01 + MO Center= -5.7D-01, 4.3D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.351746 1 C s 3 0.327823 1 C px + 7 0.285767 1 C px 5 -0.236599 1 C pz + 21 0.218975 4 H s 24 -0.191708 5 H s + 9 -0.183323 1 C pz 22 0.175356 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.624100D-01 + MO Center= -4.2D-01, 7.5D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304158 1 C pz 20 0.270466 3 H s + 5 0.258238 1 C pz 8 0.225088 1 C py + 24 -0.219026 5 H s 7 0.189708 1 C px + 4 0.177509 1 C py 19 0.157939 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.701866D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.437357 6 Cl pz 33 0.415380 6 Cl pz + 35 -0.383847 6 Cl px 31 -0.365038 6 Cl px + 29 -0.198686 6 Cl pz 27 0.174554 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.700632D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.348946 6 Cl py 35 0.346544 6 Cl px + 32 0.331865 6 Cl py 31 0.329519 6 Cl px + 37 0.310816 6 Cl pz 33 0.295553 6 Cl pz + 28 -0.158690 6 Cl py 27 -0.157575 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.692799D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.464836 6 Cl py 32 0.440466 6 Cl py + 35 -0.266389 6 Cl px 31 -0.252770 6 Cl px + 37 -0.225087 6 Cl pz 33 -0.212770 6 Cl pz + 28 -0.210799 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.026677D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.409865 2 F px 18 0.403084 2 F pz + 12 0.316474 2 F px 14 0.311237 2 F pz + 17 -0.308213 2 F py 13 -0.237987 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.026674D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.497178 2 F px 18 -0.398214 2 F pz + 12 0.383892 2 F px 14 -0.307478 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.026510D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.557455 2 F py 13 0.430414 2 F py + 18 0.323121 2 F pz 14 0.249481 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.458740D-02 + MO Center= -3.6D-01, 9.1D-01, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.529079 3 H s 6 -0.445372 1 C s + 24 0.362182 5 H s 9 -0.254350 1 C pz + 8 0.232158 1 C py 19 0.204146 3 H s + 5 -0.199748 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.798224D-02 + MO Center= -2.8D-01, 7.7D-01, -4.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.597837 1 C py 20 -0.460955 3 H s + 4 0.358423 1 C py 7 -0.244988 1 C px + 24 -0.215760 5 H s 6 0.213440 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.113111D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.825959 5 H s 7 0.476936 1 C px + 9 0.399644 1 C pz 20 -0.396699 3 H s + 3 0.268498 1 C px 8 0.264873 1 C py + 6 -0.247892 1 C s 5 0.215414 1 C pz + 23 0.188079 5 H s 4 0.158351 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.052710D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.981312 4 H s 6 -1.287615 1 C s + 9 0.783007 1 C pz 7 -0.745391 1 C px + 3 -0.201440 1 C px 5 0.191838 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.235056D-01 + MO Center= 9.9D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.816996 6 Cl s 34 -1.674064 6 Cl s + 26 -0.434282 6 Cl s 4 -0.168295 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.324414D-01 + MO Center= 7.7D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.827408 6 Cl py 36 -0.751466 6 Cl py + 33 -0.512345 6 Cl pz 37 0.465244 6 Cl pz + 4 -0.432332 1 C py 31 -0.378731 6 Cl px + 35 0.344004 6 Cl px 8 0.328582 1 C py + 5 0.309768 1 C pz 30 -0.300970 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.596903D-01 + MO Center= 8.1D-01, -2.1D+00, 9.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.840588 6 Cl px 35 -0.778951 6 Cl px + 33 -0.757338 6 Cl pz 37 0.701955 6 Cl pz + 7 -0.415517 1 C px 9 0.394144 1 C pz + 3 0.260625 1 C px 21 0.250833 4 H s + 27 -0.244127 6 Cl px 5 -0.232775 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.645090D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756285 6 Cl py 33 0.716371 6 Cl pz + 36 -0.702793 6 Cl py 31 0.680588 6 Cl px + 37 -0.665679 6 Cl pz 35 -0.632429 6 Cl px + 28 -0.219454 6 Cl py 29 -0.207875 6 Cl pz + 27 -0.197491 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.909100D-01 + MO Center= -1.4D-01, -1.3D-01, -2.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.900749 1 C px 9 -0.881943 1 C pz + 3 -0.548052 1 C px 21 -0.539517 4 H s + 5 0.521756 1 C pz 31 0.434484 6 Cl px + 35 -0.409777 6 Cl px 6 0.354638 1 C s + 33 -0.294461 6 Cl pz 37 0.277219 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.762725D-01 + MO Center= 4.5D-02, -4.0D-01, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.766403 1 C py 8 -0.710499 1 C py + 32 0.521612 6 Cl py 36 -0.516598 6 Cl py + 7 0.382552 1 C px 3 -0.380127 1 C px + 5 -0.347003 1 C pz 33 -0.343155 6 Cl pz + 37 0.339743 6 Cl pz 9 0.327669 1 C pz + + + center of mass + -------------- + x = 1.41098857 y = 0.40403572 z = 2.32400439 + + moments of inertia (a.u.) + ------------------ + 3072.174138912729 30.205972319811 -145.139458901789 + 30.205972319811 428.284588150684 -420.276707402809 + -145.139458901789 -420.276707402809 2826.889820954871 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.65 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.491880 0.000000 45.636525 + 1 0 1 0 -3.181162 0.000000 13.732510 + 1 0 0 1 -8.721428 0.000000 74.221253 + + 2 2 0 0 -25.261032 0.000000 116.452316 + 2 1 1 0 -8.212407 0.000000 0.999341 + 2 1 0 1 -11.256901 0.000000 182.261677 + 2 0 2 0 -136.166759 0.000000 1319.992220 + 2 0 1 1 -35.770170 0.000000 224.601277 + 2 0 0 2 -46.400991 0.000000 347.601067 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.621528 0.845654 -1.237309 0.173935 -0.051296 -0.101055 + 2 F 1.938127 9.873148 4.937201 0.000038 0.000111 0.000103 + 3 H 0.352678 3.733887 0.914268 0.023646 0.069335 0.035379 + 4 H 0.767749 0.980146 -2.729038 -0.122859 0.000615 0.120995 + 5 H -3.329558 -0.065602 -2.800591 -0.075609 -0.016991 -0.056751 + 6 Cl 2.007746 -4.991069 2.460333 0.000849 -0.001774 0.001328 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26550638656204 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60331806 0.80500661 -1.25524461 2.000 + 2 2.33845570 11.10986223 5.74446377 1.720 + 3 0.49200314 4.16623946 1.19574951 1.300 + 4 0.71029858 1.02822463 -2.82488779 1.300 + 5 -3.66769003 -0.18257095 -3.34070608 1.300 + 6 2.39496994 -5.90774282 3.12546731 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.496 angstrom**2 + molecular volume = 96.610 angstrom**3 + G(cav/disp) = 1.667 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 462.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 462.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1682854508 4.24D-03 1.29D-03 462.7 + 2 -595.1682894829 1.29D-04 6.65D-05 463.0 + 3 -595.1682894929 3.51D-05 2.76D-05 463.3 + 4 -595.1682895025 1.55D-05 9.09D-06 463.5 + 5 -595.1682894825 6.87D-06 5.92D-06 463.7 + 6 -595.1682895104 2.44D-06 1.91D-06 463.9 + 7 -595.1682894899 1.05D-06 6.33D-07 464.1 + 8 -595.1682895006 4.85D-07 4.23D-07 464.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1682895006 + (electrostatic) solvation energy = 595.1682895006 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.168289500565 + One-electron energy = -918.393244340938 + Two-electron energy = 278.305124460675 + Nuclear repulsion energy = 38.820834842858 + COSMO energy = 6.098995536840 + + Time for solution = 1.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3640 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8892 + 11 -0.5090 + 12 -0.3986 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0879 + 20 0.0378 + 21 0.0580 + 22 0.3025 + 23 0.7296 + 24 0.8596 + 25 0.8666 + 26 0.8668 + 27 0.9034 + 28 0.9490 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192986D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461844D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565237 6 Cl s 30 0.554647 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892360D-01 + MO Center= -6.5D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602540 1 C s 2 0.240312 1 C s + 21 0.227691 4 H s 1 -0.205242 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.089665D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.455583 1 C s 5 0.296069 1 C pz + 3 -0.277307 1 C px 9 0.245708 1 C pz + 7 -0.239457 1 C px 21 -0.218368 4 H s + 22 -0.201417 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.985989D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.333452 5 H s 9 -0.279305 1 C pz + 20 -0.259658 3 H s 7 -0.243452 1 C px + 5 -0.211137 1 C pz 8 -0.210368 1 C py + 3 -0.179450 1 C px 23 0.166712 5 H s + 4 -0.152442 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683088D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.481262 6 Cl px 31 0.456356 6 Cl px + 37 -0.322817 6 Cl pz 33 -0.306142 6 Cl pz + 27 -0.218362 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682985D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.426768 6 Cl pz 33 0.404647 6 Cl pz + 35 0.316079 6 Cl px 31 0.299701 6 Cl px + 36 0.239492 6 Cl py 32 0.227227 6 Cl py + 29 -0.193623 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682783D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.527594 6 Cl py 32 0.499974 6 Cl py + 28 -0.239266 6 Cl py 37 -0.230407 6 Cl pz + 33 -0.218243 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018767D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495181 2 F py 18 0.384731 2 F pz + 13 0.382334 2 F py 14 0.297055 2 F pz + 16 0.179590 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018693D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523708 2 F pz 14 0.404367 2 F pz + 17 -0.335773 2 F py 13 -0.259258 2 F py + 16 -0.196105 2 F px 12 -0.151417 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018691D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.595618 2 F px 12 0.459891 2 F px + 17 -0.259857 2 F py 13 -0.200641 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.785963D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597396 3 H s 24 0.395017 5 H s + 6 -0.329298 1 C s 19 0.251753 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.777542D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.654779 1 C py 4 0.397151 1 C py + 20 -0.316881 3 H s 7 -0.199526 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.800574D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.661157 5 H s 7 0.456011 1 C px + 9 0.364459 1 C pz 3 0.291884 1 C px + 20 -0.289501 3 H s 5 0.226313 1 C pz + 23 0.194795 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.025159D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.956800 4 H s 6 -1.269365 1 C s + 9 0.812783 1 C pz 7 -0.681426 1 C px + 5 0.212289 1 C pz 3 -0.191389 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296444D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858457 6 Cl s 34 -1.713908 6 Cl s + 26 -0.443694 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595764D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932435 6 Cl py 36 -0.862959 6 Cl py + 33 -0.579714 6 Cl pz 37 0.536508 6 Cl pz + 31 -0.446134 6 Cl px 35 0.412901 6 Cl px + 28 -0.270922 6 Cl py 4 -0.257721 1 C py + 9 -0.208958 1 C pz 8 0.207180 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665947D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942932 6 Cl px 35 -0.875950 6 Cl px + 33 -0.811255 6 Cl pz 37 0.753624 6 Cl pz + 27 -0.273649 6 Cl px 29 0.235435 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668025D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769248 6 Cl py 33 0.726892 6 Cl pz + 36 -0.714678 6 Cl py 37 -0.675325 6 Cl pz + 31 0.662116 6 Cl px 35 -0.615144 6 Cl px + 28 -0.223237 6 Cl py 29 -0.210945 6 Cl pz + 27 -0.192147 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033982D-01 + MO Center= -3.7D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984047 1 C pz 7 0.927093 1 C px + 21 -0.594111 4 H s 3 -0.589816 1 C px + 5 0.578743 1 C pz 6 0.399387 1 C s + 22 -0.271118 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.489935D-01 + MO Center= -1.6D-01, 8.2D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.899407 1 C py 8 -0.776600 1 C py + 3 -0.447373 1 C px 7 0.430202 1 C px + 5 -0.307284 1 C pz 32 0.275898 6 Cl py + 36 -0.266457 6 Cl py 9 0.250660 1 C pz + 33 -0.189767 6 Cl pz 37 0.183253 6 Cl pz + + + center of mass + -------------- + x = 1.71692303 y = 0.27820877 z = 2.87513936 + + moments of inertia (a.u.) + ------------------ + 4024.298420849848 36.498328733948 -196.406314868330 + 36.498328733948 557.624975208289 -502.198298603395 + -196.406314868330 -502.198298603395 3706.218513822035 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105580 0.000000 55.675294 + 1 0 1 0 -2.803343 0.000000 9.399065 + 1 0 0 1 -9.985297 0.000000 92.331806 + + 2 2 0 0 -28.583961 0.000000 163.107850 + 2 1 1 0 -10.270940 0.000000 -6.175732 + 2 1 0 1 -16.913018 0.000000 263.528714 + 2 0 2 0 -168.743643 0.000000 1726.521922 + 2 0 1 1 -43.103981 0.000000 257.110234 + 2 0 0 2 -57.834173 0.000000 493.079016 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.603318 0.805007 -1.255245 0.054935 -0.045127 0.025819 + 2 F 2.338456 11.109862 5.744464 0.000027 0.000061 0.000067 + 3 H 0.492003 4.166239 1.195750 0.014001 0.049212 0.024597 + 4 H 0.710299 1.028225 -2.824888 -0.007132 0.009405 -0.001366 + 5 H -3.667690 -0.182571 -3.340706 -0.061860 -0.013253 -0.049436 + 6 Cl 2.394970 -5.907743 3.125467 0.000029 -0.000296 0.000318 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16828950056549 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58170293 0.75787632 -1.26866730 2.000 + 2 2.69883838 12.55099824 6.47734632 1.720 + 3 0.62149695 4.69075376 1.47047419 1.300 + 4 0.65237797 1.06683112 -2.93285964 1.300 + 5 -3.99398013 -0.34677554 -3.85788538 1.300 + 6 2.63145149 -6.82372894 3.47595824 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.087 angstrom**2 + molecular volume = 100.136 angstrom**3 + G(cav/disp) = 1.700 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 464.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 464.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0971795288 2.98D-03 1.28D-03 464.6 + 2 -595.0971812768 1.58D-04 1.25D-04 464.8 + 3 -595.0971813001 9.31D-05 8.60D-05 465.2 + 4 -595.0971813134 6.46D-05 4.51D-05 465.5 + 5 -595.0971813205 2.41D-05 2.18D-05 465.9 + 6 -595.0971813221 1.87D-05 1.34D-05 466.2 + 7 -595.0971813203 9.16D-06 7.20D-06 466.5 + 8 -595.0971813321 7.57D-06 4.10D-06 466.7 + 9 -595.0971813147 4.08D-06 3.08D-06 466.9 + 10 -595.0971813126 1.68D-06 1.34D-06 467.2 + 11 -595.0971813187 1.29D-06 7.08D-07 467.4 + 12 -595.0971813370 7.43D-07 4.92D-07 467.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0971813370 + (electrostatic) solvation energy = 595.0971813370 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.097181336992 + One-electron energy = -910.232299188169 + Two-electron energy = 274.306037640109 + Nuclear repulsion energy = 34.753801848419 + COSMO energy = 6.075278362650 + + Time for solution = 3.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3554 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3449 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1104 + 20 0.0197 + 21 0.0378 + 22 0.2966 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9175 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193406D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462668D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782250D-01 + MO Center= -5.8D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599271 1 C s 2 0.246156 1 C s + 21 0.227411 4 H s 1 -0.205742 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984032D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500882 1 C s 5 0.341155 1 C pz + 9 0.290158 1 C pz 3 -0.236832 1 C px + 21 -0.217661 4 H s 22 -0.213869 4 H s + 7 -0.198502 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684241D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493946 6 Cl py 32 0.468150 6 Cl py + 37 -0.298613 6 Cl pz 33 -0.283017 6 Cl pz + 28 -0.224030 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684060D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402218 6 Cl px 37 -0.386427 6 Cl pz + 31 0.381286 6 Cl px 33 -0.366322 6 Cl pz + 27 -0.182454 6 Cl px 29 0.175293 6 Cl pz + 36 -0.168564 6 Cl py 32 -0.159787 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684037D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413955 6 Cl px 31 0.392418 6 Cl px + 37 0.317854 6 Cl pz 33 0.301315 6 Cl pz + 36 0.259082 6 Cl py 32 0.245611 6 Cl py + 27 -0.187781 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.449028D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.486947 5 H s 7 -0.268221 1 C px + 9 -0.251165 1 C pz 20 -0.192332 3 H s + 23 0.190474 5 H s 3 -0.187430 1 C px + 5 -0.176100 1 C pz 8 -0.169444 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022982D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514865 2 F py 13 0.397533 2 F py + 18 0.368897 2 F pz 14 0.284829 2 F pz + 16 0.155904 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022898D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485545 2 F pz 14 0.374900 2 F pz + 16 -0.365256 2 F px 12 -0.282022 2 F px + 17 -0.237288 2 F py 13 -0.183215 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022897D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517449 2 F px 12 0.399534 2 F px + 17 -0.322619 2 F py 13 -0.249101 2 F py + 18 0.231591 2 F pz 14 0.178816 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.104225D-01 + MO Center= -8.6D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657991 3 H s 24 0.320218 5 H s + 19 0.304722 3 H s 6 -0.175966 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.969020D-02 + MO Center= -9.0D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551906 5 H s 7 0.371353 1 C px + 9 0.303538 1 C pz 8 0.292338 1 C py + 20 -0.261955 3 H s 3 0.258717 1 C px + 5 0.206309 1 C pz 4 0.198285 1 C py + 23 0.173620 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.776971D-02 + MO Center= -3.3D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603517 1 C py 4 0.361543 1 C py + 7 -0.331963 1 C px 3 -0.204419 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.965841D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.895553 4 H s 6 -1.213227 1 C s + 9 0.823988 1 C pz 7 -0.615832 1 C px + 5 0.230562 1 C pz 3 -0.179562 1 C px + 8 -0.159776 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299759D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861675 6 Cl s 34 -1.716973 6 Cl s + 26 -0.444432 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657989D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993377 6 Cl py 36 -0.922436 6 Cl py + 33 -0.599807 6 Cl pz 37 0.556972 6 Cl pz + 31 -0.437882 6 Cl px 35 0.406614 6 Cl px + 28 -0.288327 6 Cl py 29 0.174094 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.667019D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914682 6 Cl px 35 -0.849736 6 Cl px + 33 -0.843321 6 Cl pz 37 0.783441 6 Cl pz + 27 -0.265449 6 Cl px 29 0.244739 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667149D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740328 6 Cl py 31 0.726430 6 Cl px + 33 0.695281 6 Cl pz 36 -0.687766 6 Cl py + 35 -0.674856 6 Cl px 37 -0.645918 6 Cl pz + 28 -0.214849 6 Cl py 27 -0.210816 6 Cl px + 29 -0.201776 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175280D-01 + MO Center= -4.3D-01, 3.8D-01, -4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073293 1 C pz 7 -0.804099 1 C px + 5 -0.695796 1 C pz 21 0.540348 4 H s + 3 0.525055 1 C px 6 -0.339145 1 C s + 22 0.270244 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228315D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.846758 1 C py 8 -0.713161 1 C py + 19 0.682477 3 H s 20 -0.470908 3 H s + 5 0.207417 1 C pz 7 -0.203540 1 C px + 21 0.187510 4 H s + + + center of mass + -------------- + x = 1.93606631 y = 0.20841346 z = 3.24715488 + + moments of inertia (a.u.) + ------------------ + 5185.698874873162 12.469412213607 -241.623549383318 + 12.469412213607 680.199861025864 -662.009068923414 + -241.623549383318 -662.009068923414 4791.251329282690 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.22 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.627391 0.000000 62.813898 + 1 0 1 0 -1.843497 0.000000 6.913659 + 1 0 0 1 -9.895364 0.000000 104.455132 + + 2 2 0 0 -34.749464 0.000000 202.064688 + 2 1 1 0 -13.474287 0.000000 1.951871 + 2 1 0 1 -25.121308 0.000000 331.664466 + 2 0 2 0 -206.966341 0.000000 2236.031526 + 2 0 1 1 -52.875514 0.000000 327.789144 + 2 0 0 2 -70.826767 0.000000 618.307335 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.581703 0.757876 -1.268667 0.045708 -0.009343 0.039614 + 2 F 2.698838 12.550998 6.477346 0.000025 0.000067 0.000062 + 3 H 0.621497 4.690754 1.470474 0.003824 0.016904 0.007808 + 4 H 0.652378 1.066831 -2.932860 0.002425 0.005561 -0.006442 + 5 H -3.993980 -0.346776 -3.857885 -0.052000 -0.013090 -0.041119 + 6 Cl 2.631451 -6.823729 3.475958 0.000018 -0.000099 0.000077 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09718133699153 + neb: reducing timestep= 5.0000000000000010E-002 + neb: sum0a,sum0b,sum0,sum0_old= 0.21006617926805987 0.26035105521336754 0.26035105521336754 0.21006617926805987 1 F 5.0000000000000010E-002 + neb: ||,= 4.5832977130889054E-002 0.21006617926805987 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.21006617926805987 0.26035105521336754 0.21006617926805987 + neb: ||,= 4.5832977130889054E-002 0.21006617926805987 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47779457 1.02157392 -0.72558772 2.000 + 2 -0.01100234 4.41299141 1.56370065 1.720 + 3 0.25472688 2.12705556 0.57658044 1.300 + 4 0.50365601 0.98691729 -2.34777218 1.300 + 5 -2.27004886 0.77903864 -0.25998793 1.300 + 6 0.66755433 -1.53408191 0.74029003 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.161 angstrom**2 + molecular volume = 55.816 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 468.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 468.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5267833893 1.82D-02 4.41D-03 468.5 + 2 -595.5267972921 3.90D-04 2.74D-04 468.6 + 3 -595.5267973255 5.93D-05 4.60D-05 468.8 + 4 -595.5267973248 1.01D-05 7.78D-06 469.1 + 5 -595.5267973288 1.72D-06 1.31D-06 469.2 + 6 -595.5267973241 2.99D-07 2.17D-07 469.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5267973241 + (electrostatic) solvation energy = 595.5267973241 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.526797324081 + One-electron energy = -1044.164637803599 + Two-electron energy = 339.946414015572 + Nuclear repulsion energy = 101.762672050031 + COSMO energy = 6.928754413915 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0520 + 2 -25.8301 + 3 -11.1078 + 4 -10.4536 + 5 -7.9181 + 6 -7.9131 + 7 -7.9130 + 8 -1.2808 + 9 -1.1579 + 10 -0.8700 + 11 -0.6533 + 12 -0.6177 + 13 -0.5006 + 14 -0.4243 + 15 -0.4151 + 16 -0.3706 + 17 -0.3678 + 18 -0.2901 + 19 0.2863 + 20 0.3339 + 21 0.3848 + 22 0.5074 + 23 0.7644 + 24 0.8285 + 25 0.8356 + 26 0.8895 + 27 0.9410 + 28 1.0244 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280821D+00 + MO Center= -2.3D-03, 2.2D+00, 7.8D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792393 2 F s 10 -0.245580 2 F s + 11 0.224641 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.157940D+00 + MO Center= 1.2D-01, -2.2D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.458839 6 Cl s 6 0.415904 1 C s + 26 -0.365409 6 Cl s 34 0.300263 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.699967D-01 + MO Center= -5.1D-03, 3.5D-02, -2.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573696 1 C s 34 -0.459281 6 Cl s + 30 -0.358288 6 Cl s 26 0.291529 6 Cl s + 1 -0.169785 1 C s 2 0.159653 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.533230D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.269644 1 C px 5 -0.248783 1 C pz + 21 0.226321 4 H s 7 0.224371 1 C px + 9 -0.213019 1 C pz 23 -0.187971 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.176868D-01 + MO Center= -1.5D-01, 6.3D-01, -1.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.207371 3 H s 5 0.206269 1 C pz + 3 0.202309 1 C px 4 0.185206 1 C py + 9 0.176020 1 C pz 7 0.174237 1 C px + 8 0.155723 1 C py 17 -0.153485 2 F py + 15 -0.152304 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.006392D-01 + MO Center= 1.2D-01, -1.7D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408993 6 Cl py 36 0.260987 6 Cl py + 34 -0.216691 6 Cl s 33 -0.214782 6 Cl pz + 4 -0.210753 1 C py 8 -0.191485 1 C py + 28 -0.190120 6 Cl py 31 -0.154603 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.242934D-01 + MO Center= 2.6D-01, -1.5D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445696 6 Cl pz 37 0.410769 6 Cl pz + 32 0.250219 6 Cl py 36 0.247061 6 Cl py + 17 0.214258 2 F py 29 -0.206161 6 Cl pz + 13 0.180141 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.150888D-01 + MO Center= 2.5D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512757 6 Cl px 35 0.487020 6 Cl px + 27 -0.237022 6 Cl px 33 -0.233080 6 Cl pz + 37 -0.224294 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.705832D-01 + MO Center= -6.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.427257 2 F pz 16 0.391015 2 F px + 14 -0.338641 2 F pz 12 0.310450 2 F px + 17 0.268917 2 F py 13 0.214092 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.678142D-01 + MO Center= -1.8D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.491078 2 F px 12 0.393103 2 F px + 18 0.349097 2 F pz 20 0.277837 3 H s + 14 0.272999 2 F pz 6 -0.169786 1 C s + 17 -0.160209 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.900766D-01 + MO Center= 3.2D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447154 2 F py 6 0.360385 1 C s + 13 0.349973 2 F py 18 0.271916 2 F pz + 36 -0.247248 6 Cl py 9 0.244643 1 C pz + 32 -0.224982 6 Cl py 4 0.218906 1 C py + 8 0.213863 1 C py 14 0.212657 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.863121D-01 + MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.837345 1 C s 34 -1.077749 6 Cl s + 8 -1.044615 1 C py 36 -0.976568 6 Cl py + 37 0.608275 6 Cl pz 24 -0.512339 5 H s + 35 0.463226 6 Cl px 22 -0.421833 4 H s + 9 0.391982 1 C pz 4 -0.282583 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.339044D-01 + MO Center= -4.1D-01, 4.6D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.783409 1 C s 24 -1.342298 5 H s + 22 -1.303618 4 H s 9 -0.617485 1 C pz + 7 -0.500756 1 C px 8 0.265311 1 C py + 36 0.265011 6 Cl py 30 0.259047 6 Cl s + 20 -0.171279 3 H s 5 -0.150822 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.847689D-01 + MO Center= -4.9D-01, 4.0D-01, -7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.969735 4 H s 24 -1.941184 5 H s + 7 -1.489583 1 C px 9 1.205013 1 C pz + 3 -0.207526 1 C px 20 -0.185660 3 H s + 5 0.159868 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.073842D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.712784 3 H s 6 -1.624873 1 C s + 9 -1.203807 1 C pz 8 -0.831758 1 C py + 7 -0.782025 1 C px 34 0.593283 6 Cl s + 15 -0.554564 2 F s 30 -0.500637 6 Cl s + 24 -0.410106 5 H s 17 0.333243 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.643947D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.465172 6 Cl s 30 1.362950 6 Cl s + 32 -0.753026 6 Cl py 36 0.562892 6 Cl py + 20 0.424133 3 H s 8 -0.399992 1 C py + 6 -0.368846 1 C s 26 -0.303782 6 Cl s + 31 0.233715 6 Cl px 33 0.224374 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.285181D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.016303 6 Cl pz 33 0.964108 6 Cl pz + 35 -0.675247 6 Cl px 31 0.631611 6 Cl px + 34 0.445803 6 Cl s 32 0.318103 6 Cl py + 29 -0.273773 6 Cl pz 30 -0.262800 6 Cl s + 6 -0.221841 1 C s 9 -0.206964 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356370D-01 + MO Center= 3.8D-01, -8.4D-01, 4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.025189 6 Cl px 31 1.007230 6 Cl px + 37 0.734480 6 Cl pz 33 -0.706164 6 Cl pz + 27 -0.286079 6 Cl px 24 -0.254186 5 H s + 22 0.246967 4 H s 29 0.200154 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.895457D-01 + MO Center= -3.0D-01, 6.9D-02, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.429714 6 Cl s 30 -1.048657 6 Cl s + 36 0.802173 6 Cl py 8 0.672574 1 C py + 20 -0.561679 3 H s 9 0.543582 1 C pz + 37 -0.541824 6 Cl pz 35 -0.530568 6 Cl px + 7 0.520080 1 C px 32 -0.471982 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.409998D-01 + MO Center= 3.0D-01, 2.2D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.523519 6 Cl s 20 1.446581 3 H s + 36 -1.344382 6 Cl py 30 0.974759 6 Cl s + 7 0.751033 1 C px 32 0.723339 6 Cl py + 3 -0.394375 1 C px 15 -0.379555 2 F s + 19 -0.339455 3 H s 24 0.274738 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.024438D+00 + MO Center= -3.7D-02, 6.7D-01, -3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219518 1 C pz 7 -1.003473 1 C px + 8 -0.935738 1 C py 34 -0.716114 6 Cl s + 5 -0.583166 1 C pz 4 0.577538 1 C py + 21 0.573417 4 H s 22 0.534746 4 H s + 36 -0.506213 6 Cl py 24 -0.450810 5 H s + + + center of mass + -------------- + x = 0.23014037 y = 0.67222162 z = 0.64995368 + + moments of inertia (a.u.) + ------------------ + 488.530620901502 53.999182039307 -10.345795223468 + 53.999182039307 68.935022120421 -51.046259368723 + -10.345795223468 -51.046259368723 459.966209352404 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.75 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.86 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.352594 0.000000 6.870969 + 1 0 1 0 -2.564036 0.000000 23.659985 + 1 0 0 1 -1.621048 0.000000 20.273530 + + 2 2 0 0 -19.371634 0.000000 14.418182 + 2 1 1 0 0.683835 0.000000 -21.504576 + 2 1 0 1 -0.799846 0.000000 9.880963 + 2 0 2 0 -36.912502 0.000000 227.645315 + 2 0 1 1 -4.955607 0.000000 37.058436 + 2 0 0 2 -21.755213 0.000000 40.393874 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477795 1.021574 -0.725588 -0.003174 0.027084 0.046002 + 2 F -0.011002 4.412991 1.563701 -0.005173 -0.075888 -0.050005 + 3 H 0.254727 2.127056 0.576580 -0.016468 -0.093244 -0.021060 + 4 H 0.503656 0.986917 -2.347772 0.001006 -0.017187 0.074337 + 5 H -2.270049 0.779039 -0.259988 0.091429 -0.017261 0.023952 + 6 Cl 0.667554 -1.534082 0.740290 -0.067620 0.176497 -0.073225 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.52679732408137 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59990221 1.01580506 -1.16345400 2.000 + 2 0.48084718 4.75900487 2.77263213 1.720 + 3 -0.16656330 2.64860299 -0.09781949 1.300 + 4 0.81900732 0.93731285 -2.55179938 1.300 + 5 -2.29114588 0.70043193 -0.15556967 1.300 + 6 0.77290046 -1.83549876 1.22720623 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.727 angstrom**2 + molecular volume = 65.218 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 469.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 469.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5890022660 5.37D-03 1.32D-03 469.6 + 2 -595.5890045832 7.07D-05 3.37D-05 469.8 + 3 -595.5890045860 1.08D-05 8.32D-06 470.0 + 4 -595.5890045763 2.47D-06 2.00D-06 470.1 + 5 -595.5890045876 5.91D-07 4.92D-07 470.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5890045876 + (electrostatic) solvation energy = 595.5890045876 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589004587560 + One-electron energy = -1010.092977854528 + Two-electron energy = 322.974886940515 + Nuclear repulsion energy = 84.646842551782 + COSMO energy = 6.882243774672 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0592 + 2 -25.8082 + 3 -11.2332 + 4 -10.4506 + 5 -7.9141 + 6 -7.9116 + 7 -7.9114 + 8 -1.2349 + 9 -1.0662 + 10 -0.9320 + 11 -0.6829 + 12 -0.5597 + 13 -0.4458 + 14 -0.4261 + 15 -0.4169 + 16 -0.3455 + 17 -0.3449 + 18 -0.3284 + 19 0.1222 + 20 0.2545 + 21 0.3813 + 22 0.4257 + 23 0.7299 + 24 0.8096 + 25 0.8404 + 26 0.8794 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234919D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828501 2 F s 10 -0.253186 2 F s + 11 0.229356 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066224D+00 + MO Center= 1.6D-01, -4.3D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.472515 6 Cl s 34 0.396988 6 Cl s + 26 -0.379574 6 Cl s 6 0.358617 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.319864D-01 + MO Center= -6.1D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540643 1 C s 34 -0.366203 6 Cl s + 30 -0.330582 6 Cl s 26 0.275134 6 Cl s + 2 0.182591 1 C s 1 -0.176136 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.828717D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309202 1 C px 7 0.277636 1 C px + 5 -0.254504 1 C pz 21 0.235273 4 H s + 9 -0.231001 1 C pz 23 -0.203508 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.596830D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316223 1 C py 8 0.273592 1 C py + 19 0.236985 3 H s 20 0.178421 3 H s + 5 0.172591 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.458067D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465887 6 Cl py 36 0.416332 6 Cl py + 28 -0.220166 6 Cl py 33 -0.207374 6 Cl pz + 37 -0.176748 6 Cl pz 9 0.163334 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261100D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.394751 6 Cl pz 31 0.389591 6 Cl px + 37 -0.370635 6 Cl pz 35 0.368319 6 Cl px + 29 0.184107 6 Cl pz 32 -0.184034 6 Cl py + 27 -0.181775 6 Cl px 36 -0.174994 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.169284D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415039 6 Cl px 35 0.392134 6 Cl px + 33 0.306866 6 Cl pz 37 0.285723 6 Cl pz + 32 0.203889 6 Cl py 27 -0.193509 6 Cl px + 36 0.194130 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.454504D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618788 2 F px 12 0.490081 2 F px + 18 -0.169218 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.449373D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534579 2 F py 13 0.423044 2 F py + 18 -0.326613 2 F pz 14 -0.259319 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283656D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487394 2 F pz 14 0.394126 2 F pz + 17 0.327765 2 F py 20 -0.322823 3 H s + 6 0.283481 1 C s 13 0.266332 2 F py + 8 0.209069 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.221979D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.563089 1 C pz 8 -0.510090 1 C py + 36 -0.449920 6 Cl py 7 0.408274 1 C px + 37 0.363381 6 Cl pz 6 0.318896 1 C s + 34 -0.313049 6 Cl s 4 -0.240390 1 C py + 5 0.235851 1 C pz 32 -0.219740 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544993D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.740006 1 C s 24 -1.187807 5 H s + 22 -1.119266 4 H s 8 -0.330923 1 C py + 9 -0.170198 1 C pz 7 -0.153332 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.812674D-01 + MO Center= -3.7D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.009810 4 H s 24 -1.934159 5 H s + 7 -1.489710 1 C px 9 1.171701 1 C pz + 3 -0.250509 1 C px 5 0.182822 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257433D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.047238 3 H s 6 -1.463719 1 C s + 8 -0.952921 1 C py 9 -0.641832 1 C pz + 7 -0.270576 1 C px 15 -0.225763 2 F s + 18 0.225198 2 F pz 30 -0.224815 6 Cl s + 4 -0.218730 1 C py 34 0.176699 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.299260D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662722 6 Cl s 34 -1.599642 6 Cl s + 32 -0.391206 6 Cl py 26 -0.382647 6 Cl s + 36 0.306608 6 Cl py 20 0.278065 3 H s + 33 0.246035 6 Cl pz 31 0.209267 6 Cl px + 6 -0.207276 1 C s 37 -0.190490 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.095692D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762418 6 Cl pz 37 -0.697388 6 Cl pz + 32 0.643303 6 Cl py 36 -0.573427 6 Cl py + 31 0.424831 6 Cl px 35 -0.379027 6 Cl px + 19 0.248358 3 H s 5 0.232871 1 C pz + 9 -0.228294 1 C pz 4 0.221760 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.403537D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007982 6 Cl px 35 -0.980638 6 Cl px + 37 0.704173 6 Cl pz 33 -0.687899 6 Cl pz + 24 -0.331164 5 H s 27 -0.287687 6 Cl px + 22 0.202598 4 H s 29 0.196308 6 Cl pz + 36 -0.195348 6 Cl py 32 0.169745 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.793514D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.170869 6 Cl py 34 0.998563 6 Cl s + 32 -0.885261 6 Cl py 9 -0.701151 1 C pz + 30 -0.703097 6 Cl s 35 -0.519392 6 Cl px + 8 0.503239 1 C py 37 -0.451345 6 Cl pz + 5 0.431281 1 C pz 31 0.383688 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.270173D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.069123 1 C py 37 -0.753320 6 Cl pz + 34 0.707874 6 Cl s 4 -0.552261 1 C py + 33 0.522454 6 Cl pz 35 -0.519312 6 Cl px + 30 -0.506413 6 Cl s 19 -0.455747 3 H s + 7 0.417036 1 C px 22 -0.368123 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048813D+00 + MO Center= -3.3D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.753957 1 C py 4 -0.685020 1 C py + 7 -0.592537 1 C px 3 0.530103 1 C px + 6 0.519726 1 C s 5 0.452225 1 C pz + 32 0.415803 6 Cl py 36 -0.372355 6 Cl py + 30 0.310231 6 Cl s 33 -0.305972 6 Cl pz + + + center of mass + -------------- + x = 0.39588533 y = 0.61947090 z = 1.14219669 + + moments of inertia (a.u.) + ------------------ + 673.995840943689 31.653906584146 -33.945842985307 + 31.653906584146 156.330893661824 -106.136234621487 + -33.945842985307 -106.136234621487 567.230211431092 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.073814 0.000000 12.228817 + 1 0 1 0 -2.578905 0.000000 22.008743 + 1 0 0 1 -3.501776 0.000000 36.030283 + + 2 2 0 0 -19.449484 0.000000 20.343465 + 2 1 1 0 -1.570009 0.000000 -8.456584 + 2 1 0 1 -2.660336 0.000000 30.594087 + 2 0 2 0 -41.109976 0.000000 275.682511 + 2 0 1 1 -11.171668 0.000000 70.610685 + 2 0 0 2 -26.670981 0.000000 109.457200 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.599902 1.015805 -1.163454 -0.031310 -0.014121 -0.072370 + 2 F 0.480847 4.759005 2.772632 0.001805 0.001471 0.007940 + 3 H -0.166563 2.648603 -0.097819 -0.025148 -0.023442 -0.028537 + 4 H 0.819007 0.937313 -2.551799 0.020915 0.020960 0.041929 + 5 H -2.291146 0.700432 -0.155570 0.046698 0.017707 0.051403 + 6 Cl 0.772900 -1.835499 1.227206 -0.012959 -0.002575 -0.000364 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58900458756034 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58782453 1.00057260 -1.09742255 2.000 + 2 1.08464434 6.07368067 3.34420395 1.720 + 3 -0.26409643 2.74897157 0.09213796 1.300 + 4 0.76634280 0.96271760 -2.66808185 1.300 + 5 -2.63783215 0.67840137 -0.76616380 1.300 + 6 0.98443571 -2.63490666 1.48923874 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.144 angstrom**2 + molecular volume = 71.461 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 470.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 470.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5802912967 5.38D-03 2.09D-03 470.5 + 2 -595.5802936584 8.53D-05 4.78D-05 470.7 + 3 -595.5802936609 1.31D-05 7.56D-06 470.9 + 4 -595.5802936605 2.54D-06 1.95D-06 471.0 + 5 -595.5802936635 5.90D-07 5.06D-07 471.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5802936635 + (electrostatic) solvation energy = 595.5802936635 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580293663452 + One-electron energy = -978.586467847467 + Two-electron energy = 307.373076126592 + Nuclear repulsion energy = 69.301503901993 + COSMO energy = 6.331594155431 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0509 + 2 -25.7713 + 3 -11.3147 + 4 -10.4387 + 5 -7.9019 + 6 -7.9004 + 7 -7.9003 + 8 -1.2085 + 9 -1.0162 + 10 -0.9564 + 11 -0.6695 + 12 -0.5884 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0383 + 20 0.2503 + 21 0.3099 + 22 0.3384 + 23 0.7149 + 24 0.7937 + 25 0.8142 + 26 0.8761 + 27 0.9351 + 28 0.9992 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208457D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840039 2 F s 10 -0.254252 2 F s + 11 0.226370 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016222D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498623 6 Cl s 34 0.452378 6 Cl s + 26 -0.403000 6 Cl s 6 0.309195 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.563899D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548231 1 C s 34 -0.299561 6 Cl s + 30 -0.286843 6 Cl s 26 0.240125 6 Cl s + 2 0.202987 1 C s 1 -0.184345 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.694826D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346113 1 C px 7 0.283098 1 C px + 21 0.238733 4 H s 5 -0.231176 1 C pz + 23 -0.203418 5 H s 9 -0.187703 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.884491D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295043 1 C py 19 0.253457 3 H s + 8 0.243189 1 C py 5 0.240681 1 C pz + 20 0.199908 3 H s 9 0.193975 1 C pz + 3 0.164025 1 C px 23 -0.150676 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.219670D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442033 6 Cl py 36 0.428877 6 Cl py + 33 -0.217721 6 Cl pz 28 -0.210280 6 Cl py + 37 -0.211191 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.158770D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477826 6 Cl px 35 0.456430 6 Cl px + 33 -0.330092 6 Cl pz 37 -0.315044 6 Cl pz + 27 -0.223870 6 Cl px 29 0.154657 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.150732D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.397215 6 Cl pz 37 0.379731 6 Cl pz + 32 0.303513 6 Cl py 31 0.292169 6 Cl px + 36 0.288320 6 Cl py 35 0.279372 6 Cl px + 29 -0.186314 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187848D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618798 2 F px 12 0.483496 2 F px + 18 -0.150478 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187170D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461136 2 F py 18 -0.456416 2 F pz + 13 0.360340 2 F py 14 -0.356608 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125100D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432095 2 F py 18 0.429185 2 F pz + 13 0.335642 2 F py 14 0.333216 2 F pz + 20 -0.238762 3 H s 16 0.192298 2 F px + 6 0.175917 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.826139D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496489 1 C py 9 -0.416971 1 C pz + 6 -0.324044 1 C s 36 0.305174 6 Cl py + 4 0.284919 1 C py 7 -0.269996 1 C px + 5 -0.237544 1 C pz 32 0.211054 6 Cl py + 37 -0.210008 6 Cl pz 3 -0.153517 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.502849D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.729459 1 C s 24 -1.212296 5 H s + 22 -1.122396 4 H s 9 -0.393826 1 C pz + 7 -0.276003 1 C px 20 -0.201856 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.099264D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.768878 3 H s 6 -0.946498 1 C s + 8 -0.876393 1 C py 9 -0.534406 1 C pz + 7 -0.374894 1 C px 24 -0.296496 5 H s + 4 -0.236144 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.384090D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.686573 4 H s 24 -1.526286 5 H s + 7 -1.305275 1 C px 9 0.867273 1 C pz + 20 -0.276320 3 H s 3 -0.274073 1 C px + 5 0.179740 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148589D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755517 6 Cl s 34 -1.641851 6 Cl s + 26 -0.412285 6 Cl s 32 -0.251546 6 Cl py + 36 0.218107 6 Cl py 4 -0.169938 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.936501D-01 + MO Center= 2.2D-01, -7.4D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.755164 6 Cl pz 37 -0.680616 6 Cl pz + 32 0.521206 6 Cl py 36 -0.461691 6 Cl py + 9 -0.405946 1 C pz 31 0.372372 6 Cl px + 5 0.338715 1 C pz 35 -0.335652 6 Cl px + 8 -0.319541 1 C py 19 0.279985 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.142000D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.003414 6 Cl px 35 -0.921326 6 Cl px + 33 -0.567510 6 Cl pz 37 0.526897 6 Cl pz + 7 -0.476254 1 C px 27 -0.291074 6 Cl px + 9 0.287338 1 C pz 21 0.208461 4 H s + 24 -0.195082 5 H s 3 0.189819 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.760561D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076498 6 Cl py 32 1.017364 6 Cl py + 9 0.469016 1 C pz 34 -0.402490 6 Cl s + 21 0.378772 4 H s 23 0.351575 5 H s + 30 0.340847 6 Cl s 28 -0.288043 6 Cl py + 35 0.265672 6 Cl px 5 -0.249493 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.350761D-01 + MO Center= 2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745048 6 Cl pz 8 0.714165 1 C py + 33 0.692294 6 Cl pz 9 0.528042 1 C pz + 35 -0.503849 6 Cl px 5 -0.472733 1 C pz + 31 0.465252 6 Cl px 7 0.441998 1 C px + 19 -0.408429 3 H s 3 -0.358057 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.991603D-01 + MO Center= -2.4D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.938312 1 C py 4 -0.785278 1 C py + 9 -0.652894 1 C pz 5 0.557387 1 C pz + 7 0.434016 1 C px 21 -0.336404 4 H s + 32 0.329381 6 Cl py 6 0.321427 1 C s + 19 -0.298852 3 H s 24 0.255580 5 H s + + + center of mass + -------------- + x = 0.66421828 y = 0.57517693 z = 1.43605043 + + moments of inertia (a.u.) + ------------------ + 1111.804750755497 0.755224673019 -62.064659223439 + 0.755224673019 207.601520604237 -175.651408891336 + -62.064659223439 -175.651408891336 979.449255331343 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.123272 0.000000 20.834673 + 1 0 1 0 -3.278354 0.000000 20.263239 + 1 0 0 1 -4.896967 0.000000 45.488251 + + 2 2 0 0 -20.169022 0.000000 36.751425 + 2 1 1 0 -5.266379 0.000000 9.887117 + 2 1 0 1 -4.547484 0.000000 61.391028 + 2 0 2 0 -58.241794 0.000000 464.983606 + 2 0 1 1 -17.987960 0.000000 106.673159 + 2 0 0 2 -30.600360 0.000000 153.296620 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587825 1.000573 -1.097423 0.001216 -0.049038 -0.050261 + 2 F 1.084644 6.073681 3.344204 0.004806 0.010247 0.011216 + 3 H -0.264096 2.748972 0.092138 -0.017184 0.028755 -0.001681 + 4 H 0.766343 0.962718 -2.668082 0.024590 0.023370 -0.008003 + 5 H -2.637832 0.678401 -0.766164 -0.026407 0.022261 0.025952 + 6 Cl 0.984436 -2.634907 1.489239 0.012979 -0.035595 0.022776 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58029366345170 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55462053 0.95392816 -1.05411739 2.000 + 2 1.04984146 7.51452421 3.51294493 1.720 + 3 -0.03579564 2.94218580 0.39238570 1.300 + 4 0.75067215 0.97636526 -2.68118488 1.300 + 5 -2.67299897 0.37588860 -1.90763190 1.300 + 6 1.01047426 -3.08529003 1.48470651 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.920 angstrom**2 + molecular volume = 77.184 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 471.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 471.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5177489733 5.27D-03 1.69D-03 471.4 + 2 -595.5177516437 2.92D-04 2.10D-04 471.6 + 3 -595.5177516801 7.93D-05 6.13D-05 471.8 + 4 -595.5177516869 2.26D-05 1.77D-05 472.0 + 5 -595.5177516813 6.46D-06 5.09D-06 472.2 + 6 -595.5177516885 1.85D-06 1.47D-06 472.3 + 7 -595.5177516850 5.42D-07 4.33D-07 472.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5177516850 + (electrostatic) solvation energy = 595.5177516850 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.517751684957 + One-electron energy = -962.793760733243 + Two-electron energy = 299.654787956440 + Nuclear repulsion energy = 61.673408271903 + COSMO energy = 5.947812819942 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0450 + 2 -25.7521 + 3 -11.3533 + 4 -10.4325 + 5 -7.8956 + 6 -7.8943 + 7 -7.8943 + 8 -1.1972 + 9 -1.0011 + 10 -0.9377 + 11 -0.6006 + 12 -0.5867 + 13 -0.4125 + 14 -0.4111 + 15 -0.4107 + 16 -0.3064 + 17 -0.3064 + 18 -0.3047 + 19 0.0098 + 20 0.1936 + 21 0.2672 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8176 + 26 0.8849 + 27 0.9338 + 28 1.0044 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197235D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842719 2 F s 10 -0.254355 2 F s + 11 0.224789 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.001058D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543830 6 Cl s 34 0.508030 6 Cl s + 26 -0.442663 6 Cl s 6 0.200156 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.376538D-01 + MO Center= -1.6D-01, 3.4D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.606312 1 C s 2 0.216689 1 C s + 1 -0.199343 1 C s 34 -0.195760 6 Cl s + 30 -0.184165 6 Cl s 21 0.160892 4 H s + 26 0.155276 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.005749D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.389780 1 C px 7 0.324474 1 C px + 23 -0.226012 5 H s 21 0.198681 4 H s + 24 -0.193554 5 H s 22 0.151814 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.866986D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328298 1 C pz 9 0.288809 1 C pz + 19 0.229144 3 H s 4 0.217880 1 C py + 20 0.215490 3 H s 8 0.206983 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.124555D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423695 6 Cl pz 37 0.415854 6 Cl pz + 32 -0.298566 6 Cl py 36 -0.299510 6 Cl py + 29 -0.200684 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.110574D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.561002 6 Cl px 35 0.541145 6 Cl px + 27 -0.263487 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.106524D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422716 6 Cl py 36 0.411259 6 Cl py + 33 0.369793 6 Cl pz 37 0.353259 6 Cl pz + 28 -0.199470 6 Cl py 29 -0.172865 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.064394D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596896 2 F px 12 0.462374 2 F px + 17 -0.221858 2 F py 13 -0.171907 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.064230D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532951 2 F pz 14 0.412827 2 F pz + 17 -0.294174 2 F py 16 -0.231810 2 F px + 13 -0.227936 2 F py 12 -0.179588 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.047385D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535755 2 F py 13 0.413523 2 F py + 18 0.347538 2 F pz 14 0.268157 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.849741D-03 + MO Center= -1.4D-01, 8.2D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.491223 1 C py 6 -0.416045 1 C s + 9 -0.350683 1 C pz 4 0.304408 1 C py + 36 0.266686 6 Cl py 5 -0.220660 1 C pz + 32 0.204576 6 Cl py 7 -0.169361 1 C px + 37 -0.164020 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.936032D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.228524 1 C s 20 -1.063185 3 H s + 24 -0.771665 5 H s 8 0.480456 1 C py + 7 -0.280066 1 C px 22 -0.231081 4 H s + 4 0.183015 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.672047D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.347221 5 H s 20 -0.894327 3 H s + 7 0.748687 1 C px 9 0.623346 1 C pz + 8 0.578732 1 C py 6 -0.397490 1 C s + 3 0.230609 1 C px 5 0.188743 1 C pz + 4 0.183127 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.962821D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904119 4 H s 6 -1.068771 1 C s + 9 0.820057 1 C pz 7 -0.788988 1 C px + 3 -0.202507 1 C px 5 0.202048 1 C pz + 24 -0.200254 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.116310D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767630 6 Cl s 34 -1.641767 6 Cl s + 26 -0.417705 6 Cl s 32 -0.197897 6 Cl py + 4 -0.183450 1 C py 36 0.183664 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.001656D-01 + MO Center= 2.7D-01, -1.0D+00, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.801270 6 Cl px 35 -0.726620 6 Cl px + 33 -0.649247 6 Cl pz 37 0.590242 6 Cl pz + 7 -0.458405 1 C px 9 0.406051 1 C pz + 3 0.330370 1 C px 21 0.318458 4 H s + 5 -0.275223 1 C pz 27 -0.233450 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.175680D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725001 6 Cl pz 37 -0.674909 6 Cl pz + 32 0.665882 6 Cl py 31 0.635686 6 Cl px + 36 -0.616767 6 Cl py 35 -0.591795 6 Cl px + 9 -0.224427 1 C pz 29 -0.209970 6 Cl pz + 28 -0.192928 6 Cl py 27 -0.184091 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.848962D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965463 6 Cl py 36 -0.940398 6 Cl py + 33 -0.528370 6 Cl pz 37 0.511110 6 Cl pz + 31 -0.390484 6 Cl px 35 0.381175 6 Cl px + 28 -0.276945 6 Cl py 30 0.238728 6 Cl s + 34 -0.239032 6 Cl s 4 -0.210916 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.338410D-01 + MO Center= -1.4D-01, -1.3D-01, -2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870046 1 C px 9 -0.845829 1 C pz + 35 -0.552208 6 Cl px 5 0.533288 1 C pz + 3 -0.524204 1 C px 31 0.514137 6 Cl px + 37 0.465861 6 Cl pz 21 -0.458161 4 H s + 33 -0.448840 6 Cl pz 6 0.243949 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.004353D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.736618 1 C pz 4 0.630130 1 C py + 7 0.611702 1 C px 8 -0.614633 1 C py + 3 -0.516193 1 C px 5 -0.509780 1 C pz + 34 -0.494818 6 Cl s 23 0.416005 5 H s + 30 0.375874 6 Cl s 19 0.313283 3 H s + + + center of mass + -------------- + x = 0.67620016 y = 0.73415773 z = 1.47527274 + + moments of inertia (a.u.) + ------------------ + 1575.021027621903 0.118096781005 -63.817335722805 + 0.118096781005 222.347186255207 -252.351517985267 + -63.817335722805 -252.351517985267 1425.794148885903 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.169276 0.000000 21.340790 + 1 0 1 0 -4.359938 0.000000 25.198796 + 1 0 0 1 -5.443506 0.000000 46.335380 + + 2 2 0 0 -20.576221 0.000000 36.832831 + 2 1 1 0 -5.810908 0.000000 14.450681 + 2 1 0 1 -3.597087 0.000000 65.276871 + 2 0 2 0 -80.043909 0.000000 685.246826 + 2 0 1 1 -23.702797 0.000000 151.496519 + 2 0 0 2 -31.593984 0.000000 166.189806 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.554621 0.953928 -1.054117 0.025199 -0.057271 0.011118 + 2 F 1.049841 7.514524 3.512945 0.001193 0.005495 0.003898 + 3 H -0.035796 2.942186 0.392386 0.024882 0.081436 0.036062 + 4 H 0.750672 0.976365 -2.681185 0.000647 0.016504 -0.023768 + 5 H -2.672999 0.375889 -1.907632 -0.065817 -0.010749 -0.049644 + 6 Cl 1.010474 -3.085290 1.484707 0.013895 -0.035416 0.022333 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51775168495749 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64584642 0.91590502 -1.17826040 2.000 + 2 1.59721833 8.65339172 4.16011106 1.720 + 3 0.20436982 3.34968345 0.59445224 1.300 + 4 0.77032798 1.00028512 -2.71701030 1.300 + 5 -3.02397139 -0.03443076 -2.31623447 1.300 + 6 1.54492403 -4.07378742 1.75396353 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.338 angstrom**2 + molecular volume = 85.654 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 472.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 472.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3738531921 6.62D-03 2.57D-03 472.7 + 2 -595.3738598261 3.41D-04 1.59D-04 472.9 + 3 -595.3738598499 4.70D-05 2.74D-05 473.1 + 4 -595.3738598511 1.04D-05 7.52D-06 473.4 + 5 -595.3738598652 2.93D-06 2.19D-06 473.5 + 6 -595.3738598603 8.74D-07 6.20D-07 473.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3738598603 + (electrostatic) solvation energy = 595.3738598603 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.373859860306 + One-electron energy = -943.151505066209 + Two-electron energy = 290.300585517550 + Nuclear repulsion energy = 51.541847192756 + COSMO energy = 5.935212495597 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9929 + 2 -25.7450 + 3 -11.3986 + 4 -10.3816 + 5 -7.8446 + 6 -7.8443 + 7 -7.8442 + 8 -1.1927 + 9 -0.9561 + 10 -0.9291 + 11 -0.5823 + 12 -0.5337 + 13 -0.3768 + 14 -0.3752 + 15 -0.3734 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0292 + 20 0.0699 + 21 0.1776 + 22 0.2825 + 23 0.7115 + 24 0.8252 + 25 0.8366 + 26 0.8564 + 27 0.9056 + 28 0.9927 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192688D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843329 2 F s 10 -0.254356 2 F s + 11 0.224311 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.561302D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546493 6 Cl s 34 0.545293 6 Cl s + 26 -0.454918 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.290903D-01 + MO Center= -1.3D-01, 3.9D-01, -8.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619674 1 C s 2 0.229662 1 C s + 1 -0.204583 1 C s 21 0.191399 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.823360D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360077 1 C px 7 0.312567 1 C px + 6 -0.234407 1 C s 21 0.218260 4 H s + 24 -0.193519 5 H s 5 -0.183611 1 C pz + 22 0.172840 4 H s 23 -0.168361 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.337429D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304572 1 C pz 5 0.287962 1 C pz + 8 0.244129 1 C py 20 0.245238 3 H s + 4 0.210423 1 C py 19 0.187671 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.768210D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511311 6 Cl px 31 0.495701 6 Cl px + 27 -0.236034 6 Cl px 36 0.200111 6 Cl py + 32 0.192273 6 Cl py 37 -0.176521 6 Cl pz + 33 -0.170065 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.752372D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546197 6 Cl pz 33 0.528976 6 Cl pz + 29 -0.251994 6 Cl pz 35 0.159803 6 Cl px + 31 0.153163 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.733987D-01 + MO Center= 7.8D-01, -2.1D+00, 8.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.528382 6 Cl py 32 0.506298 6 Cl py + 28 -0.241875 6 Cl py 35 -0.210168 6 Cl px + 31 -0.200952 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016177D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.498309 2 F px 12 0.384912 2 F px + 17 -0.312762 2 F py 18 0.281417 2 F pz + 13 -0.241593 2 F py 14 0.217374 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016160D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.472703 2 F pz 16 -0.397919 2 F px + 14 0.365133 2 F pz 12 -0.307370 2 F px + 17 -0.208658 2 F py 13 -0.161178 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013191D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532740 2 F py 13 0.411282 2 F py + 18 0.350163 2 F pz 14 0.270324 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.921805D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.412230 1 C py 6 0.407997 1 C s + 9 0.338350 1 C pz 20 -0.306747 3 H s + 4 -0.268015 1 C py 24 -0.234680 5 H s + 5 0.230999 1 C pz 7 0.152125 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.988552D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.732786 3 H s 6 -0.609624 1 C s + 24 0.466232 5 H s 8 -0.460158 1 C py + 4 -0.251468 1 C py 7 0.248367 1 C px + 19 0.190016 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.775925D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.033135 5 H s 20 -0.583662 3 H s + 7 0.558509 1 C px 9 0.468426 1 C pz + 8 0.426289 1 C py 6 -0.341537 1 C s + 3 0.250631 1 C px 5 0.200459 1 C pz + 4 0.197826 1 C py 23 0.157313 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.825269D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894919 4 H s 6 -1.185650 1 C s + 7 -0.755581 1 C px 9 0.753741 1 C pz + 3 -0.211663 1 C px 5 0.193409 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.115181D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.721597 6 Cl s 34 -1.579771 6 Cl s + 26 -0.413093 6 Cl s 4 -0.289596 1 C py + 5 0.184403 1 C pz 8 0.159446 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.252254D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.796584 6 Cl py 36 -0.702997 6 Cl py + 33 -0.583097 6 Cl pz 37 0.517630 6 Cl pz + 30 -0.499676 6 Cl s 34 0.482318 6 Cl s + 4 -0.417682 1 C py 8 0.288247 1 C py + 7 -0.262445 1 C px 3 0.242190 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.365535D-01 + MO Center= 3.8D-01, -1.2D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.781203 6 Cl px 35 -0.713708 6 Cl px + 9 0.605378 1 C pz 33 -0.564350 6 Cl pz + 37 0.520841 6 Cl pz 7 -0.505641 1 C px + 5 -0.430727 1 C pz 21 0.336273 4 H s + 3 0.305443 1 C px 27 -0.227721 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.563902D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.725277 6 Cl px 32 0.708164 6 Cl py + 33 0.678468 6 Cl pz 35 -0.675358 6 Cl px + 36 -0.658564 6 Cl py 37 -0.631631 6 Cl pz + 27 -0.210290 6 Cl px 28 -0.205378 6 Cl py + 29 -0.196715 6 Cl pz 9 -0.175039 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.056184D-01 + MO Center= 2.6D-02, -5.1D-01, 3.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.840257 1 C pz 7 -0.736575 1 C px + 33 0.542941 6 Cl pz 5 -0.539510 1 C pz + 31 -0.530483 6 Cl px 37 -0.521467 6 Cl pz + 35 0.512894 6 Cl px 21 0.447036 4 H s + 3 0.443863 1 C px 6 -0.244691 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.926586D-01 + MO Center= -3.8D-01, 6.4D-01, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.933507 3 H s 24 0.895666 5 H s + 7 0.881980 1 C px 8 0.858242 1 C py + 9 0.643759 1 C pz 4 -0.589270 1 C py + 3 -0.569527 1 C px 19 0.480324 3 H s + 5 -0.447995 1 C pz 23 -0.370258 5 H s + + + center of mass + -------------- + x = 1.08062849 y = 0.54043646 z = 1.76482985 + + moments of inertia (a.u.) + ------------------ + 2256.547339730100 3.317838695009 -103.623226175361 + 3.317838695009 317.583660844563 -354.658880255931 + -103.623226175361 -354.658880255931 2071.418268731159 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.34 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.631021 0.000000 34.714321 + 1 0 1 0 -3.504935 0.000000 18.437107 + 1 0 0 1 -7.056667 0.000000 55.750025 + + 2 2 0 0 -22.710454 0.000000 75.817673 + 2 1 1 0 -7.404752 0.000000 15.409473 + 2 1 0 1 -6.853255 0.000000 115.465615 + 2 0 2 0 -106.051794 0.000000 973.313767 + 2 0 1 1 -29.493946 0.000000 195.400112 + 2 0 0 2 -37.197243 0.000000 229.487559 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.645846 0.915905 -1.178260 0.042785 -0.064121 -0.010269 + 2 F 1.597218 8.653392 4.160111 0.000229 0.000836 0.000561 + 3 H 0.204370 3.349683 0.594452 0.032838 0.084246 0.040422 + 4 H 0.770328 1.000285 -2.717010 0.000264 0.016339 -0.013810 + 5 H -3.023971 -0.034431 -2.316234 -0.080476 -0.024561 -0.056213 + 6 Cl 1.544924 -4.073787 1.753964 0.004360 -0.012739 0.039309 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37385986030574 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61762004 0.84255991 -1.23714732 2.000 + 2 1.93735132 9.87075359 4.93563840 1.720 + 3 0.35356611 3.73650182 0.91548328 1.300 + 4 0.76649372 0.98068668 -2.72799777 1.300 + 5 -3.33268208 -0.06620085 -2.80236355 1.300 + 6 2.00703790 -4.98938474 2.45911314 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.984 angstrom**2 + molecular volume = 91.775 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 473.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 473.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2636711147 9.21D-03 3.68D-03 473.9 + 2 -595.2636855374 1.38D-03 6.83D-04 474.1 + 3 -595.2636860828 3.42D-04 1.81D-04 474.3 + 4 -595.2636861254 1.11D-04 7.79D-05 474.6 + 5 -595.2636861296 4.49D-05 3.46D-05 474.8 + 6 -595.2636861315 2.00D-05 1.57D-05 475.1 + 7 -595.2636861366 9.15D-06 7.17D-06 475.2 + 8 -595.2636861332 4.25D-06 3.30D-06 475.4 + 9 -595.2636861431 1.95D-06 1.54D-06 475.6 + 10 -595.2636861387 9.01D-07 7.18D-07 475.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2636861387 + (electrostatic) solvation energy = 595.2636861387 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.263686138676 + One-electron energy = -929.070888544946 + Two-electron energy = 283.485979518974 + Nuclear repulsion energy = 44.295836535272 + COSMO energy = 6.025386352025 + + Time for solution = 1.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9801 + 2 -25.7452 + 3 -11.3859 + 4 -10.3695 + 5 -7.8324 + 6 -7.8324 + 7 -7.8324 + 8 -1.1932 + 9 -0.9475 + 10 -0.9106 + 11 -0.5437 + 12 -0.4624 + 13 -0.3697 + 14 -0.3695 + 15 -0.3688 + 16 -0.3021 + 17 -0.3021 + 18 -0.3021 + 19 -0.0549 + 20 0.0372 + 21 0.1101 + 22 0.3029 + 23 0.7239 + 24 0.8325 + 25 0.8596 + 26 0.8650 + 27 0.8894 + 28 0.9762 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193220D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.475101D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564190 6 Cl s 30 0.554923 6 Cl s + 26 -0.465159 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.106323D-01 + MO Center= -9.4D-02, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615075 1 C s 2 0.238330 1 C s + 21 0.220183 4 H s 1 -0.206773 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.436914D-01 + MO Center= -5.7D-01, 4.3D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.359105 1 C s 3 -0.326098 1 C px + 7 -0.283206 1 C px 5 0.237261 1 C pz + 21 -0.218953 4 H s 24 0.190457 5 H s + 9 0.183024 1 C pz 22 -0.178994 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.623867D-01 + MO Center= -4.2D-01, 7.5D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.303509 1 C pz 20 0.268227 3 H s + 5 0.257065 1 C pz 8 0.226855 1 C py + 24 -0.219468 5 H s 7 0.192309 1 C px + 4 0.178282 1 C py 19 0.157193 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.696637D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.432374 6 Cl pz 33 0.410627 6 Cl pz + 35 -0.389029 6 Cl px 31 -0.370005 6 Cl px + 29 -0.196414 6 Cl pz 27 0.176925 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.695358D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.350804 6 Cl py 35 0.336933 6 Cl px + 32 0.333663 6 Cl py 31 0.320413 6 Cl px + 37 0.319130 6 Cl pz 33 0.303486 6 Cl pz + 28 -0.159547 6 Cl py 27 -0.153217 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.687591D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.463079 6 Cl py 32 0.438752 6 Cl py + 35 -0.271099 6 Cl px 31 -0.257262 6 Cl px + 37 -0.223053 6 Cl pz 28 -0.209985 6 Cl py + 33 -0.210784 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.021064D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.412517 2 F pz 16 0.394897 2 F px + 14 0.318521 2 F pz 17 -0.315195 2 F py + 12 0.304917 2 F px 13 -0.243378 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.021061D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.508886 2 F px 12 0.392933 2 F px + 18 -0.385942 2 F pz 14 -0.298003 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.020890D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.555482 2 F py 13 0.428891 2 F py + 18 0.326093 2 F pz 14 0.251776 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.494320D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.526857 3 H s 6 -0.444471 1 C s + 24 0.361276 5 H s 9 -0.252852 1 C pz + 8 0.234522 1 C py 19 0.203934 3 H s + 5 -0.199251 1 C pz 4 0.150963 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.724459D-02 + MO Center= -2.8D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598052 1 C py 20 -0.464849 3 H s + 4 0.357873 1 C py 7 -0.242636 1 C px + 6 0.214105 1 C s 24 -0.213010 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.101318D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824563 5 H s 7 0.476442 1 C px + 9 0.398494 1 C pz 20 -0.394352 3 H s + 3 0.269120 1 C px 8 0.260697 1 C py + 6 -0.247208 1 C s 5 0.215020 1 C pz + 23 0.189114 5 H s 4 0.156325 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.028665D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.987882 4 H s 6 -1.292413 1 C s + 9 0.785036 1 C pz 7 -0.745211 1 C px + 3 -0.202493 1 C px 5 0.193540 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.239312D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.815954 6 Cl s 34 -1.673069 6 Cl s + 26 -0.434042 6 Cl s 4 -0.170302 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.325329D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.825254 6 Cl py 36 -0.749250 6 Cl py + 33 -0.513545 6 Cl pz 37 0.466180 6 Cl pz + 4 -0.435326 1 C py 31 -0.375462 6 Cl px + 35 0.340910 6 Cl px 8 0.331163 1 C py + 5 0.307992 1 C pz 30 -0.305941 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.596188D-01 + MO Center= 7.7D-01, -2.0D+00, 9.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.824120 6 Cl px 35 -0.763435 6 Cl px + 33 -0.745541 6 Cl pz 37 0.690820 6 Cl pz + 7 -0.446704 1 C px 9 0.428279 1 C pz + 3 0.277882 1 C px 21 0.272947 4 H s + 5 -0.251376 1 C pz 27 -0.239369 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.650167D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756154 6 Cl py 33 0.712418 6 Cl pz + 36 -0.702678 6 Cl py 31 0.684584 6 Cl px + 37 -0.662012 6 Cl pz 35 -0.636149 6 Cl px + 28 -0.219415 6 Cl py 29 -0.206727 6 Cl pz + 27 -0.198650 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.893833D-01 + MO Center= -9.1D-02, -2.1D-01, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.884029 1 C px 9 -0.870283 1 C pz + 3 -0.534666 1 C px 21 -0.536322 4 H s + 5 0.510318 1 C pz 31 0.460241 6 Cl px + 35 -0.433594 6 Cl px 6 0.355942 1 C s + 33 -0.327281 6 Cl pz 37 0.307836 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.762256D-01 + MO Center= 5.2D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.774426 1 C py 8 -0.721352 1 C py + 32 0.523955 6 Cl py 36 -0.518831 6 Cl py + 3 -0.365152 1 C px 7 0.361512 1 C px + 33 -0.346066 6 Cl pz 37 0.342557 6 Cl pz + 5 -0.340483 1 C pz 9 0.322287 1 C pz + + + center of mass + -------------- + x = 1.41104483 y = 0.40372933 z = 2.32299101 + + moments of inertia (a.u.) + ------------------ + 3070.487145015967 30.101249766594 -144.913375775503 + 30.101249766594 427.902411313007 -420.250163246981 + -144.913375775503 -420.250163246981 2825.173229102951 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.500337 0.000000 45.637464 + 1 0 1 0 -3.167803 0.000000 13.723589 + 1 0 0 1 -8.705343 0.000000 74.187907 + + 2 2 0 0 -25.220134 0.000000 116.367409 + 2 1 1 0 -8.207231 0.000000 1.043151 + 2 1 0 1 -11.204210 0.000000 182.119255 + 2 0 2 0 -136.028664 0.000000 1319.270328 + 2 0 1 1 -35.730588 0.000000 224.562076 + 2 0 0 2 -46.392073 0.000000 347.364297 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617620 0.842560 -1.237147 0.095626 -0.060980 -0.015915 + 2 F 1.937351 9.870754 4.935638 0.000039 0.000113 0.000104 + 3 H 0.353566 3.736502 0.915483 0.023365 0.069125 0.035306 + 4 H 0.766494 0.980687 -2.727998 -0.044330 0.010311 0.035679 + 5 H -3.332682 -0.066201 -2.802364 -0.075570 -0.016727 -0.056572 + 6 Cl 2.007038 -4.989385 2.459113 0.000869 -0.001841 0.001397 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26368613867578 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60058237 0.80279915 -1.25395424 2.000 + 2 2.33802700 11.10814557 5.74359256 1.720 + 3 0.49253729 4.16807306 1.19664363 1.300 + 4 0.70999876 1.02864442 -2.82481493 1.300 + 5 -3.67038467 -0.18302477 -3.34254873 1.300 + 6 2.39468919 -5.90666473 3.12506509 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.561 angstrom**2 + molecular volume = 96.648 angstrom**3 + G(cav/disp) = 1.668 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 475.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 475.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1676115004 2.12D-03 6.49D-04 475.9 + 2 -595.1676125050 6.34D-05 3.33D-05 476.2 + 3 -595.1676125074 1.75D-05 1.39D-05 476.4 + 4 -595.1676125026 7.75D-06 4.61D-06 476.7 + 5 -595.1676124945 3.49D-06 3.00D-06 476.8 + 6 -595.1676125189 1.26D-06 1.01D-06 477.0 + 7 -595.1676125181 6.07D-07 3.33D-07 477.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1676125181 + (electrostatic) solvation energy = 595.1676125181 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.167612518073 + One-electron energy = -918.408457558998 + Two-electron energy = 278.313365686949 + Nuclear repulsion energy = 38.827250255040 + COSMO energy = 6.100229098937 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3638 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8893 + 11 -0.5089 + 12 -0.3981 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0881 + 20 0.0378 + 21 0.0576 + 22 0.3026 + 23 0.7296 + 24 0.8595 + 25 0.8666 + 26 0.8668 + 27 0.9033 + 28 0.9492 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192986D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461849D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565236 6 Cl s 30 0.554648 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892839D-01 + MO Center= -6.4D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602307 1 C s 2 0.240339 1 C s + 21 0.227879 4 H s 1 -0.205218 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.088642D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.456379 1 C s 5 0.296753 1 C pz + 3 -0.276674 1 C px 9 0.246305 1 C pz + 7 -0.238847 1 C px 21 -0.218341 4 H s + 22 -0.201418 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.981439D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334192 5 H s 9 -0.278768 1 C pz + 20 -0.259790 3 H s 7 -0.243980 1 C px + 5 -0.210521 1 C pz 8 -0.210358 1 C py + 3 -0.179820 1 C px 23 0.166790 5 H s + 4 -0.152359 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683092D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.480749 6 Cl px 31 0.455871 6 Cl px + 37 -0.323910 6 Cl pz 33 -0.307178 6 Cl pz + 27 -0.218130 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682988D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.425651 6 Cl pz 33 0.403589 6 Cl pz + 35 0.315984 6 Cl px 31 0.299613 6 Cl px + 36 0.241592 6 Cl py 32 0.229218 6 Cl py + 29 -0.193117 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682778D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.526832 6 Cl py 32 0.499251 6 Cl py + 28 -0.238920 6 Cl py 37 -0.230938 6 Cl pz + 33 -0.218745 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018766D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495044 2 F py 18 0.384833 2 F pz + 13 0.382229 2 F py 14 0.297134 2 F pz + 16 0.179749 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018692D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523771 2 F pz 14 0.404415 2 F pz + 17 -0.336432 2 F py 13 -0.259767 2 F py + 16 -0.194803 2 F px 12 -0.150412 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018690D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.595998 2 F px 12 0.460183 2 F px + 17 -0.259264 2 F py 13 -0.200184 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.809214D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597083 3 H s 24 0.395489 5 H s + 6 -0.328481 1 C s 19 0.251688 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.782307D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655195 1 C py 4 0.397491 1 C py + 20 -0.318198 3 H s 7 -0.198054 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.758496D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.659664 5 H s 7 0.456969 1 C px + 9 0.364137 1 C pz 3 0.292614 1 C px + 20 -0.288107 3 H s 5 0.226287 1 C pz + 23 0.194720 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.026441D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.958006 4 H s 6 -1.270456 1 C s + 9 0.814028 1 C pz 7 -0.680240 1 C px + 5 0.212537 1 C pz 3 -0.190963 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296391D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858419 6 Cl s 34 -1.713872 6 Cl s + 26 -0.443685 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595179D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932110 6 Cl py 36 -0.862630 6 Cl py + 33 -0.579181 6 Cl pz 37 0.535997 6 Cl pz + 31 -0.446216 6 Cl px 35 0.412964 6 Cl px + 28 -0.270831 6 Cl py 4 -0.258406 1 C py + 9 -0.210606 1 C pz 8 0.207895 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665913D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942493 6 Cl px 35 -0.875541 6 Cl px + 33 -0.811692 6 Cl pz 37 0.754030 6 Cl pz + 27 -0.273522 6 Cl px 29 0.235562 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668018D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769181 6 Cl py 33 0.726694 6 Cl pz + 36 -0.714616 6 Cl py 37 -0.675141 6 Cl pz + 31 0.662405 6 Cl px 35 -0.615412 6 Cl px + 28 -0.223217 6 Cl py 29 -0.210888 6 Cl pz + 27 -0.192231 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033371D-01 + MO Center= -3.6D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984648 1 C pz 7 0.926233 1 C px + 21 -0.594362 4 H s 3 -0.589458 1 C px + 5 0.578230 1 C pz 6 0.400427 1 C s + 22 -0.271437 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.491605D-01 + MO Center= -1.6D-01, 8.1D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.900203 1 C py 8 -0.777442 1 C py + 3 -0.447077 1 C px 7 0.429163 1 C px + 5 -0.304951 1 C pz 32 0.276366 6 Cl py + 36 -0.266934 6 Cl py 9 0.249074 1 C pz + 33 -0.190213 6 Cl pz 37 0.183701 6 Cl pz + + + center of mass + -------------- + x = 1.71710257 y = 0.27792482 z = 2.87490723 + + moments of inertia (a.u.) + ------------------ + 4022.902475552212 36.438940602733 -196.215724467663 + 36.438940602733 557.267158356884 -502.141169288756 + -196.215724467663 -502.141169288756 3704.886105120501 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105239 0.000000 55.680616 + 1 0 1 0 -2.800466 0.000000 9.390497 + 1 0 0 1 -9.984442 0.000000 92.323994 + + 2 2 0 0 -28.572266 0.000000 163.067059 + 2 1 1 0 -10.268076 0.000000 -6.156190 + 2 1 0 1 -16.900911 0.000000 263.449416 + 2 0 2 0 -168.680143 0.000000 1725.957142 + 2 0 1 1 -43.085710 0.000000 257.061558 + 2 0 0 2 -57.817871 0.000000 492.940814 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.600582 0.802799 -1.253954 0.055065 -0.045158 0.025677 + 2 F 2.338027 11.108146 5.743593 0.000027 0.000061 0.000067 + 3 H 0.492537 4.168073 1.196644 0.013875 0.049163 0.024499 + 4 H 0.709999 1.028644 -2.824815 -0.007238 0.009355 -0.001256 + 5 H -3.670385 -0.183025 -3.342549 -0.061757 -0.013123 -0.049305 + 6 Cl 2.394689 -5.906665 3.125065 0.000029 -0.000297 0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16761251807259 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57947571 0.75741118 -1.26671138 2.000 + 2 2.69855564 12.54987251 6.47677988 1.720 + 3 0.62159172 4.69120754 1.47066766 1.300 + 4 0.65253421 1.06707482 -2.93309072 1.300 + 5 -3.99627090 -0.34728152 -3.85949048 1.300 + 6 2.63125978 -6.82301343 3.47570310 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.125 angstrom**2 + molecular volume = 100.159 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 477.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 477.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0967927869 1.49D-03 6.40D-04 477.5 + 2 -595.0967932250 7.78D-05 6.11D-05 477.7 + 3 -595.0967932305 4.50D-05 4.16D-05 478.0 + 4 -595.0967932325 3.14D-05 2.20D-05 478.3 + 5 -595.0967932367 1.19D-05 1.07D-05 478.6 + 6 -595.0967932349 9.19D-06 6.63D-06 478.9 + 7 -595.0967932338 4.55D-06 3.61D-06 479.1 + 8 -595.0967932499 3.74D-06 2.10D-06 479.3 + 9 -595.0967932423 2.03D-06 1.53D-06 479.4 + 10 -595.0967932363 8.61D-07 6.60D-07 479.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0967932363 + (electrostatic) solvation energy = 595.0967932363 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.096793236292 + One-electron energy = -910.236279998114 + Two-electron energy = 274.308074909033 + Nuclear repulsion energy = 34.756025929071 + COSMO energy = 6.075385923719 + + Time for solution = 2.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3555 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3447 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1105 + 20 0.0194 + 21 0.0377 + 22 0.2964 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9176 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193408D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462687D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782001D-01 + MO Center= -5.7D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599393 1 C s 2 0.246202 1 C s + 21 0.227312 4 H s 1 -0.205764 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984465D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500832 1 C s 5 0.341512 1 C pz + 9 0.290481 1 C pz 3 -0.236406 1 C px + 21 -0.217657 4 H s 22 -0.213907 4 H s + 7 -0.198149 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684260D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493757 6 Cl py 32 0.467971 6 Cl py + 37 -0.299058 6 Cl pz 33 -0.283439 6 Cl pz + 28 -0.223944 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684079D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402665 6 Cl px 37 -0.385802 6 Cl pz + 31 0.381710 6 Cl px 33 -0.365730 6 Cl pz + 27 -0.182657 6 Cl px 29 0.175010 6 Cl pz + 36 -0.168927 6 Cl py 32 -0.160131 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684057D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413615 6 Cl px 31 0.392096 6 Cl px + 37 0.318195 6 Cl pz 33 0.301638 6 Cl pz + 36 0.259207 6 Cl py 32 0.245729 6 Cl py + 27 -0.187626 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.446540D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.487232 5 H s 7 -0.268592 1 C px + 9 -0.250523 1 C pz 20 -0.192758 3 H s + 23 0.190452 5 H s 3 -0.187649 1 C px + 5 -0.175466 1 C pz 8 -0.169740 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022998D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514841 2 F py 13 0.397515 2 F py + 18 0.368919 2 F pz 14 0.284847 2 F pz + 16 0.155928 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022914D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485653 2 F pz 14 0.374983 2 F pz + 16 -0.365002 2 F px 12 -0.281826 2 F px + 17 -0.237457 2 F py 13 -0.183346 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022913D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517621 2 F px 12 0.399667 2 F px + 17 -0.322532 2 F py 13 -0.249034 2 F py + 18 0.231328 2 F pz 14 0.178614 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.105000D-01 + MO Center= -8.8D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657562 3 H s 24 0.321199 5 H s + 19 0.304443 3 H s 6 -0.175790 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.935818D-02 + MO Center= -8.9D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551047 5 H s 7 0.372158 1 C px + 9 0.303428 1 C pz 8 0.290878 1 C py + 20 -0.262524 3 H s 3 0.259297 1 C px + 5 0.206396 1 C pz 4 0.197492 1 C py + 23 0.173582 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.769877D-02 + MO Center= -3.2D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603994 1 C py 4 0.361954 1 C py + 7 -0.331524 1 C px 3 -0.204116 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.964253D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894498 4 H s 6 -1.212292 1 C s + 9 0.824548 1 C pz 7 -0.614301 1 C px + 5 0.230926 1 C pz 3 -0.179236 1 C px + 8 -0.159989 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299736D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861672 6 Cl s 34 -1.716971 6 Cl s + 26 -0.444431 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657893D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993433 6 Cl py 36 -0.922485 6 Cl py + 33 -0.599659 6 Cl pz 37 0.556832 6 Cl pz + 31 -0.437734 6 Cl px 35 0.406474 6 Cl px + 28 -0.288344 6 Cl py 29 0.174051 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666999D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914462 6 Cl px 35 -0.849532 6 Cl px + 33 -0.843530 6 Cl pz 37 0.783635 6 Cl pz + 27 -0.265385 6 Cl px 29 0.244800 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667129D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740133 6 Cl py 31 0.726780 6 Cl px + 33 0.695122 6 Cl pz 36 -0.687584 6 Cl py + 35 -0.675181 6 Cl px 37 -0.645771 6 Cl pz + 28 -0.214792 6 Cl py 27 -0.210917 6 Cl px + 29 -0.201730 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175979D-01 + MO Center= -4.3D-01, 3.8D-01, -4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073960 1 C pz 7 -0.802489 1 C px + 5 -0.696867 1 C pz 21 0.539333 4 H s + 3 0.524562 1 C px 6 -0.338070 1 C s + 22 0.270198 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228370D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847683 1 C py 8 -0.714276 1 C py + 19 0.681032 3 H s 20 -0.469605 3 H s + 5 0.205376 1 C pz 7 -0.205326 1 C px + 21 0.188364 4 H s + + + center of mass + -------------- + x = 1.93624887 y = 0.20838802 z = 3.24718578 + + moments of inertia (a.u.) + ------------------ + 5184.557676118813 12.454800380129 -241.435420639674 + 12.454800380129 679.814192515915 -661.916588028139 + -241.435420639674 -661.916588028139 4790.245179303000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.628581 0.000000 62.819418 + 1 0 1 0 -1.845293 0.000000 6.913092 + 1 0 0 1 -9.897069 0.000000 104.455790 + + 2 2 0 0 -34.741071 0.000000 202.036910 + 2 1 1 0 -13.474001 0.000000 1.962452 + 2 1 0 1 -25.112818 0.000000 331.602633 + 2 0 2 0 -206.940187 0.000000 2235.612120 + 2 0 1 1 -52.868749 0.000000 327.746966 + 2 0 0 2 -70.814356 0.000000 618.195701 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.579476 0.757411 -1.266711 0.045528 -0.009448 0.039742 + 2 F 2.698556 12.549873 6.476780 0.000025 0.000067 0.000062 + 3 H 0.621592 4.691208 1.470668 0.003819 0.016941 0.007833 + 4 H 0.652534 1.067075 -2.933091 0.002481 0.005565 -0.006671 + 5 H -3.996271 -0.347282 -3.859490 -0.051872 -0.013026 -0.041043 + 6 Cl 2.631260 -6.823013 3.475703 0.000018 -0.000100 0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09679323629166 + neb: sum0a,sum0b,sum0,sum0_old= 0.21006617926805987 0.20884579607414477 0.20884579607414477 0.21006617926805987 2 T 5.0000000000000010E-002 + neb: imax,Gmax= 35 0.17775352834862793 + + neb: Path Energy # 9 + neb: ---------------------------- + neb: 1 -595.65115723259021 + neb: 2 -595.52679732408137 + neb: 3 -595.58900458756034 + neb: 4 -595.58029366345170 + neb: 5 -595.51775168495749 + neb: 6 -595.37385986030574 + neb: 7 -595.26368613867578 + neb: 8 -595.16761251807259 + neb: 9 -595.09679323629166 + neb: 10 -595.04783025341237 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.595E+03 * + neb: : + neb: : * + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.526797 +C -0.252838 0.540593 -0.383964 +F -0.005822 2.335254 0.827474 +H 0.134796 1.125589 0.305113 +H 0.266523 0.522254 -1.242387 +H -1.201258 0.412249 -0.137580 +Cl 0.353254 -0.811801 0.391744 + 6 +energy= -595.589005 +C -0.317454 0.537541 -0.615673 +F 0.254453 2.518356 1.467213 +H -0.088141 1.401580 -0.051764 +H 0.433400 0.496004 -1.350354 +H -1.212422 0.370652 -0.082324 +Cl 0.409001 -0.971304 0.649409 + 6 +energy= -595.580294 +C -0.311063 0.529480 -0.580731 +F 0.573969 3.214052 1.769676 +H -0.139754 1.454693 0.048757 +H 0.405531 0.509448 -1.411888 +H -1.395880 0.358994 -0.405436 +Cl 0.520941 -1.394332 0.788071 + 6 +energy= -595.517752 +C -0.293492 0.504797 -0.557815 +F 0.555552 3.976513 1.858970 +H -0.018942 1.556937 0.207641 +H 0.397238 0.516670 -1.418821 +H -1.414490 0.198912 -1.009475 +Cl 0.534720 -1.632665 0.785673 + 6 +energy= -595.373860 +C -0.341767 0.484676 -0.623508 +F 0.845211 4.579176 2.201435 +H 0.108148 1.772575 0.314570 +H 0.407640 0.529328 -1.437779 +H -1.600216 -0.018220 -1.225698 +Cl 0.817538 -2.155755 0.928157 + 6 +energy= -595.263686 +C -0.326830 0.445863 -0.654670 +F 1.025202 5.223376 2.611826 +H 0.187099 1.977271 0.484453 +H 0.405611 0.518957 -1.443594 +H -1.763579 -0.035032 -1.482946 +Cl 1.062078 -2.640268 1.301306 + 6 +energy= -595.167613 +C -0.317814 0.424823 -0.663564 +F 1.237230 5.878175 3.039377 +H 0.260639 2.205648 0.633236 +H 0.375715 0.544335 -1.494827 +H -1.942283 -0.096852 -1.768800 +Cl 1.267214 -3.125671 1.653713 + 6 +energy= -595.096793 +C -0.306645 0.400805 -0.670315 +F 1.428014 6.641104 3.427363 +H 0.328932 2.482479 0.778244 +H 0.345306 0.564671 -1.552124 +H -2.114735 -0.183773 -2.042354 +Cl 1.392402 -3.610582 1.839262 + 6 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 9 -595.375742 -595.517752 -595.651157 -595.047830 0.17775 0.03406 0.00171 0.00026 480.3 + + + it,converged= 9 F + neb: iteration # 10 + neb: using fixed point + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47725972 1.02020420 -0.72651457 2.000 + 2 -0.01124323 4.41755091 1.56390157 1.720 + 3 0.25647267 2.13072436 0.57960108 1.300 + 4 0.50269362 0.98787836 -2.35101609 1.300 + 5 -2.27479227 0.77983738 -0.26220611 1.300 + 6 0.67087786 -1.54296959 0.74286364 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.258 angstrom**2 + molecular volume = 55.868 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 480.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 480.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5303525401 1.77D-02 4.30D-03 480.7 + 2 -595.5303655390 3.77D-04 2.67D-04 480.8 + 3 -595.5303655674 5.77D-05 4.49D-05 481.0 + 4 -595.5303655695 9.85D-06 7.63D-06 481.3 + 5 -595.5303655657 1.69D-06 1.29D-06 481.4 + 6 -595.5303655703 2.94D-07 2.14D-07 481.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5303655703 + (electrostatic) solvation energy = 595.5303655703 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.530365570297 + One-electron energy = -1043.708777643352 + Two-electron energy = 339.719873720675 + Nuclear repulsion energy = 101.532540195595 + COSMO energy = 6.925998156785 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0521 + 2 -25.8306 + 3 -11.1090 + 4 -10.4536 + 5 -7.9180 + 6 -7.9130 + 7 -7.9129 + 8 -1.2810 + 9 -1.1559 + 10 -0.8701 + 11 -0.6522 + 12 -0.6166 + 13 -0.5002 + 14 -0.4245 + 15 -0.4153 + 16 -0.3709 + 17 -0.3682 + 18 -0.2904 + 19 0.2850 + 20 0.3334 + 21 0.3846 + 22 0.5069 + 23 0.7640 + 24 0.8287 + 25 0.8356 + 26 0.8913 + 27 0.9410 + 28 1.0234 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.281023D+00 + MO Center= -2.4D-03, 2.2D+00, 7.8D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.793061 2 F s 10 -0.245783 2 F s + 11 0.224840 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.155933D+00 + MO Center= 1.2D-01, -2.3D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.459873 6 Cl s 6 0.414082 1 C s + 26 -0.366269 6 Cl s 34 0.302705 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.701431D-01 + MO Center= -6.1D-03, 3.7D-02, -2.4D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574118 1 C s 34 -0.457169 6 Cl s + 30 -0.356956 6 Cl s 26 0.290577 6 Cl s + 1 -0.170099 1 C s 2 0.159971 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.522254D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.268392 1 C px 5 -0.250121 1 C pz + 21 0.226853 4 H s 7 0.223314 1 C px + 9 -0.214257 1 C pz 23 -0.187276 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.165680D-01 + MO Center= -1.5D-01, 6.3D-01, -1.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.206996 3 H s 5 0.204764 1 C pz + 3 0.203688 1 C px 4 0.184577 1 C py + 7 0.175806 1 C px 9 0.175104 1 C pz + 8 0.155537 1 C py 17 -0.154339 2 F py + 15 -0.152051 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.002121D-01 + MO Center= 1.2D-01, -1.7D-01, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408928 6 Cl py 36 0.262114 6 Cl py + 33 -0.214828 6 Cl pz 34 -0.214998 6 Cl s + 4 -0.209900 1 C py 8 -0.191273 1 C py + 28 -0.190136 6 Cl py 31 -0.154358 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.244851D-01 + MO Center= 2.7D-01, -1.6D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.446152 6 Cl pz 37 0.411191 6 Cl pz + 32 0.250257 6 Cl py 36 0.246917 6 Cl py + 17 0.213961 2 F py 29 -0.206411 6 Cl pz + 13 0.179881 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.152873D-01 + MO Center= 2.6D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512902 6 Cl px 35 0.486935 6 Cl px + 27 -0.237127 6 Cl px 33 -0.232843 6 Cl pz + 37 -0.223962 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.709363D-01 + MO Center= -6.1D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.426920 2 F pz 16 0.391937 2 F px + 14 -0.338431 2 F pz 12 0.311228 2 F px + 17 0.268149 2 F py 13 0.213499 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.681662D-01 + MO Center= -1.9D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.490363 2 F px 12 0.392569 2 F px + 18 0.350547 2 F pz 20 0.275811 3 H s + 14 0.274193 2 F pz 6 -0.168203 1 C s + 17 -0.159495 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.904347D-01 + MO Center= 3.1D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447331 2 F py 6 0.360075 1 C s + 13 0.350114 2 F py 18 0.270868 2 F pz + 36 -0.246871 6 Cl py 9 0.245102 1 C pz + 32 -0.224956 6 Cl py 4 0.218697 1 C py + 8 0.214096 1 C py 14 0.211847 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.849508D-01 + MO Center= -3.1D-02, -6.7D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.804881 1 C s 34 -1.065190 6 Cl s + 8 -1.042932 1 C py 36 -0.971053 6 Cl py + 37 0.603928 6 Cl pz 24 -0.498795 5 H s + 35 0.460231 6 Cl px 22 -0.411444 4 H s + 9 0.392009 1 C pz 4 -0.284141 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.334471D-01 + MO Center= -4.2D-01, 4.6D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.800012 1 C s 24 -1.351084 5 H s + 22 -1.299094 4 H s 9 -0.607853 1 C pz + 7 -0.502453 1 C px 8 0.256267 1 C py + 30 0.257524 6 Cl s 36 0.253860 6 Cl py + 20 -0.174403 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.845708D-01 + MO Center= -4.9D-01, 4.0D-01, -8.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.971664 4 H s 24 -1.927056 5 H s + 7 -1.483379 1 C px 9 1.204384 1 C pz + 3 -0.207475 1 C px 20 -0.182744 3 H s + 5 0.160699 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.068552D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.700746 3 H s 6 -1.616077 1 C s + 9 -1.202010 1 C pz 8 -0.825505 1 C py + 7 -0.777474 1 C px 34 0.592249 6 Cl s + 15 -0.554739 2 F s 30 -0.497666 6 Cl s + 24 -0.404764 5 H s 17 0.333997 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.639905D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.472074 6 Cl s 30 1.371494 6 Cl s + 32 -0.748688 6 Cl py 36 0.558168 6 Cl py + 20 0.423643 3 H s 8 -0.397233 1 C py + 6 -0.366131 1 C s 26 -0.305563 6 Cl s + 31 0.231685 6 Cl px 33 0.221967 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.287053D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.013001 6 Cl pz 33 0.962899 6 Cl pz + 35 -0.676102 6 Cl px 31 0.633607 6 Cl px + 34 0.436477 6 Cl s 32 0.318561 6 Cl py + 29 -0.273560 6 Cl pz 30 -0.255093 6 Cl s + 6 -0.223379 1 C s 9 -0.212038 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356095D-01 + MO Center= 3.8D-01, -8.4D-01, 4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.021945 6 Cl px 31 1.006222 6 Cl px + 37 0.735230 6 Cl pz 33 -0.708481 6 Cl pz + 27 -0.285851 6 Cl px 24 -0.250807 5 H s + 22 0.244492 4 H s 29 0.200878 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.913437D-01 + MO Center= -2.9D-01, 5.8D-02, -3.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.429912 6 Cl s 30 -1.048010 6 Cl s + 36 0.810187 6 Cl py 8 0.676594 1 C py + 20 -0.558493 3 H s 37 -0.548536 6 Cl pz + 9 0.540344 1 C pz 35 -0.534742 6 Cl px + 7 0.514077 1 C px 32 -0.479377 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.410069D-01 + MO Center= 2.9D-01, 2.1D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.519861 6 Cl s 20 1.427626 3 H s + 36 -1.347983 6 Cl py 30 0.969908 6 Cl s + 7 0.748163 1 C px 32 0.729750 6 Cl py + 3 -0.397248 1 C px 15 -0.375028 2 F s + 19 -0.334456 3 H s 24 0.266922 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.023419D+00 + MO Center= -3.7D-02, 6.8D-01, -3.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.209382 1 C pz 7 -1.000944 1 C px + 8 -0.932945 1 C py 34 -0.682986 6 Cl s + 4 0.585277 1 C py 5 -0.578223 1 C pz + 21 0.575035 4 H s 22 0.524787 4 H s + 36 -0.481256 6 Cl py 24 -0.448177 5 H s + + + center of mass + -------------- + x = 0.23179379 y = 0.66881342 z = 0.65111659 + + moments of inertia (a.u.) + ------------------ + 490.629778243205 54.416257903521 -10.401679758187 + 54.416257903521 69.130734220653 -50.930545744069 + -10.401679758187 -50.930545744069 462.106617446658 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.74 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.87 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.354851 0.000000 6.924550 + 1 0 1 0 -2.557709 0.000000 23.547141 + 1 0 0 1 -1.622960 0.000000 20.311088 + + 2 2 0 0 -19.379330 0.000000 14.512268 + 2 1 1 0 0.687002 0.000000 -21.696768 + 2 1 0 1 -0.797563 0.000000 9.957746 + 2 0 2 0 -36.948247 0.000000 228.474578 + 2 0 1 1 -4.958448 0.000000 36.952676 + 2 0 0 2 -21.758921 0.000000 40.492389 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477260 1.020204 -0.726515 -0.003167 0.026795 0.042180 + 2 F -0.011243 4.417551 1.563902 -0.005148 -0.075121 -0.049444 + 3 H 0.256473 2.130724 0.579601 -0.015258 -0.090585 -0.019204 + 4 H 0.502694 0.987878 -2.351016 0.001026 -0.016674 0.073445 + 5 H -2.274792 0.779837 -0.262206 0.088380 -0.016928 0.024142 + 6 Cl 0.670878 -1.542970 0.742864 -0.065832 0.172512 -0.071118 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.53036557029691 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59866608 1.01648947 -1.16100792 2.000 + 2 0.48233360 4.76038135 2.77576097 1.720 + 3 -0.16649564 2.65124018 -0.09816460 1.300 + 4 0.81880403 0.93613890 -2.55449847 1.300 + 5 -2.29367127 0.69932314 -0.15808806 1.300 + 6 0.77391759 -1.83650069 1.22865668 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 14, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 110 + molecular surface = 105.733 angstrom**2 + molecular volume = 65.214 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 481.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 481.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5896702486 5.24D-03 1.28D-03 481.8 + 2 -595.5896724835 7.37D-05 3.89D-05 481.9 + 3 -595.5896724840 1.22D-05 9.55D-06 482.2 + 4 -595.5896724819 2.81D-06 2.28D-06 482.3 + 5 -595.5896724816 6.63D-07 5.51D-07 482.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5896724816 + (electrostatic) solvation energy = 595.5896724816 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589672481620 + One-electron energy = -1010.027267796205 + Two-electron energy = 322.942300118917 + Nuclear repulsion energy = 84.612494678335 + COSMO energy = 6.882800517332 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0593 + 2 -25.8080 + 3 -11.2335 + 4 -10.4507 + 5 -7.9142 + 6 -7.9116 + 7 -7.9115 + 8 -1.2348 + 9 -1.0660 + 10 -0.9318 + 11 -0.6822 + 12 -0.5600 + 13 -0.4459 + 14 -0.4261 + 15 -0.4171 + 16 -0.3454 + 17 -0.3448 + 18 -0.3283 + 19 0.1222 + 20 0.2545 + 21 0.3809 + 22 0.4257 + 23 0.7298 + 24 0.8094 + 25 0.8402 + 26 0.8792 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234816D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828548 2 F s 10 -0.253191 2 F s + 11 0.229347 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066043D+00 + MO Center= 1.6D-01, -4.4D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.473123 6 Cl s 34 0.397636 6 Cl s + 26 -0.380058 6 Cl s 6 0.357698 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.318063D-01 + MO Center= -6.2D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.541340 1 C s 34 -0.365417 6 Cl s + 30 -0.329754 6 Cl s 26 0.274466 6 Cl s + 2 0.182778 1 C s 1 -0.176332 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.822035D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309234 1 C px 7 0.277546 1 C px + 5 -0.254220 1 C pz 21 0.235125 4 H s + 9 -0.230687 1 C pz 23 -0.203504 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.599994D-01 + MO Center= -2.1D-01, 5.6D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316431 1 C py 8 0.273719 1 C py + 19 0.237154 3 H s 20 0.178083 3 H s + 5 0.172767 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.459041D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465865 6 Cl py 36 0.416226 6 Cl py + 28 -0.220155 6 Cl py 33 -0.207138 6 Cl pz + 37 -0.176542 6 Cl pz 9 0.163368 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261405D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.395030 6 Cl pz 31 0.389657 6 Cl px + 37 -0.370864 6 Cl pz 35 0.368337 6 Cl px + 29 0.184235 6 Cl pz 32 -0.183365 6 Cl py + 27 -0.181802 6 Cl px 36 -0.174330 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.170507D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415153 6 Cl px 35 0.392184 6 Cl px + 33 0.306920 6 Cl pz 37 0.285779 6 Cl pz + 32 0.204375 6 Cl py 36 0.194550 6 Cl py + 27 -0.193561 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.453520D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.619038 2 F px 12 0.490256 2 F px + 18 -0.168768 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.448402D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535053 2 F py 13 0.423395 2 F py + 18 -0.326423 2 F pz 14 -0.259160 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283269D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487821 2 F pz 14 0.394424 2 F pz + 17 0.327430 2 F py 20 -0.322777 3 H s + 6 0.283397 1 C s 13 0.266035 2 F py + 8 0.208912 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.222260D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.562890 1 C pz 8 -0.510117 1 C py + 36 -0.450347 6 Cl py 7 0.408202 1 C px + 37 0.363223 6 Cl pz 6 0.321616 1 C s + 34 -0.312991 6 Cl s 4 -0.240340 1 C py + 5 0.235936 1 C pz 32 -0.219944 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544900D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.738280 1 C s 24 -1.186419 5 H s + 22 -1.119874 4 H s 8 -0.330412 1 C py + 9 -0.173737 1 C pz 7 -0.154703 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.808739D-01 + MO Center= -3.8D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.002293 4 H s 24 -1.931616 5 H s + 7 -1.486823 1 C px 9 1.169587 1 C pz + 3 -0.250546 1 C px 5 0.182838 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257481D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.048419 3 H s 6 -1.462217 1 C s + 8 -0.954831 1 C py 9 -0.639163 1 C pz + 7 -0.271993 1 C px 15 -0.225330 2 F s + 18 0.225094 2 F pz 30 -0.223840 6 Cl s + 4 -0.219002 1 C py 34 0.175673 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.298466D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.663284 6 Cl s 34 -1.600388 6 Cl s + 32 -0.390665 6 Cl py 26 -0.382750 6 Cl s + 36 0.305902 6 Cl py 20 0.276971 3 H s + 33 0.245807 6 Cl pz 31 0.209102 6 Cl px + 6 -0.206093 1 C s 37 -0.190083 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.094296D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762018 6 Cl pz 37 -0.696512 6 Cl pz + 32 0.643933 6 Cl py 36 -0.574397 6 Cl py + 31 0.423875 6 Cl px 35 -0.377874 6 Cl px + 19 0.248837 3 H s 5 0.232630 1 C pz + 9 -0.227491 1 C pz 4 0.222231 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.401693D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007346 6 Cl px 35 -0.979158 6 Cl px + 37 0.704688 6 Cl pz 33 -0.688274 6 Cl pz + 24 -0.330113 5 H s 27 -0.287538 6 Cl px + 22 0.201599 4 H s 29 0.196423 6 Cl pz + 36 -0.197362 6 Cl py 32 0.171192 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.792235D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.169538 6 Cl py 34 0.998695 6 Cl s + 32 -0.884012 6 Cl py 30 -0.703112 6 Cl s + 9 -0.698776 1 C pz 35 -0.522550 6 Cl px + 8 0.505710 1 C py 37 -0.452423 6 Cl pz + 5 0.430171 1 C pz 31 0.386819 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.269554D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.068342 1 C py 37 -0.751919 6 Cl pz + 34 0.703845 6 Cl s 4 -0.551404 1 C py + 33 0.521880 6 Cl pz 35 -0.519046 6 Cl px + 30 -0.503547 6 Cl s 19 -0.455372 3 H s + 7 0.419159 1 C px 22 -0.365963 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048803D+00 + MO Center= -3.2D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.754963 1 C py 4 -0.684924 1 C py + 7 -0.595438 1 C px 3 0.530925 1 C px + 6 0.520053 1 C s 5 0.451032 1 C pz + 32 0.416554 6 Cl py 36 -0.372724 6 Cl py + 30 0.309483 6 Cl s 33 -0.305145 6 Cl pz + + + center of mass + -------------- + x = 0.39698634 y = 0.61946633 z = 1.14413768 + + moments of inertia (a.u.) + ------------------ + 674.495558716074 31.636721720624 -33.965527563564 + 31.636721720624 156.441153119863 -106.290945377029 + -33.965527563564 -106.290945377029 567.650715405937 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.65 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.076438 0.000000 12.264242 + 1 0 1 0 -2.582708 0.000000 22.008559 + 1 0 0 1 -3.507970 0.000000 36.092214 + + 2 2 0 0 -19.449856 0.000000 20.385430 + 2 1 1 0 -1.575882 0.000000 -8.427426 + 2 1 0 1 -2.661718 0.000000 30.672177 + 2 0 2 0 -41.127624 0.000000 275.881555 + 2 0 1 1 -11.190357 0.000000 70.720745 + 2 0 0 2 -26.684963 0.000000 109.654521 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.598666 1.016489 -1.161008 -0.031386 -0.013966 -0.071379 + 2 F 0.482334 4.760381 2.775761 0.001822 0.001463 0.007963 + 3 H -0.166496 2.651240 -0.098165 -0.025146 -0.023225 -0.028651 + 4 H 0.818804 0.936139 -2.554498 0.021618 0.020956 0.040859 + 5 H -2.293671 0.699323 -0.158088 0.045918 0.017615 0.051456 + 6 Cl 0.773918 -1.836501 1.228657 -0.012827 -0.002843 -0.000248 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58967248162014 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58785312 1.00297948 -1.09486107 2.000 + 2 1.08444954 6.07466722 3.34387238 1.720 + 3 -0.26303905 2.74772507 0.09252354 1.300 + 4 0.76509205 0.96156496 -2.66770876 1.300 + 5 -2.63658880 0.67700627 -0.76859347 1.300 + 6 0.98383797 -2.63364538 1.48812944 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 13, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 126 + molecular surface = 117.130 angstrom**2 + molecular volume = 71.457 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 482.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 482.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5808489052 5.22D-03 2.03D-03 482.7 + 2 -595.5808511353 8.33D-05 4.66D-05 482.9 + 3 -595.5808511380 1.29D-05 7.46D-06 483.1 + 4 -595.5808511412 2.50D-06 1.92D-06 483.3 + 5 -595.5808511383 5.82D-07 5.00D-07 483.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5808511383 + (electrostatic) solvation energy = 595.5808511383 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580851138298 + One-electron energy = -978.623516476898 + Two-electron energy = 307.390372206614 + Nuclear repulsion energy = 69.320904808979 + COSMO energy = 6.331388323007 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0510 + 2 -25.7713 + 3 -11.3145 + 4 -10.4387 + 5 -7.9020 + 6 -7.9004 + 7 -7.9004 + 8 -1.2085 + 9 -1.0164 + 10 -0.9566 + 11 -0.6692 + 12 -0.5894 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0384 + 20 0.2507 + 21 0.3108 + 22 0.3382 + 23 0.7149 + 24 0.7934 + 25 0.8141 + 26 0.8762 + 27 0.9347 + 28 0.9990 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208471D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840036 2 F s 10 -0.254252 2 F s + 11 0.226371 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016356D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498142 6 Cl s 34 0.451835 6 Cl s + 26 -0.402590 6 Cl s 6 0.310119 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.565623D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.547685 1 C s 34 -0.300362 6 Cl s + 30 -0.287685 6 Cl s 26 0.240810 6 Cl s + 2 0.202848 1 C s 1 -0.184187 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.691629D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346332 1 C px 7 0.283032 1 C px + 21 0.238715 4 H s 5 -0.230863 1 C pz + 23 -0.203549 5 H s 9 -0.187354 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.894435D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295134 1 C py 19 0.253722 3 H s + 8 0.242699 1 C py 5 0.241148 1 C pz + 20 0.199091 3 H s 9 0.194032 1 C pz + 3 0.163812 1 C px 23 -0.150864 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.220401D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442038 6 Cl py 36 0.428834 6 Cl py + 33 -0.217277 6 Cl pz 28 -0.210283 6 Cl py + 37 -0.210730 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.159152D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.478284 6 Cl px 35 0.456843 6 Cl px + 33 -0.329558 6 Cl pz 37 -0.314520 6 Cl pz + 27 -0.224082 6 Cl px 29 0.154406 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.151272D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.398019 6 Cl pz 37 0.380473 6 Cl pz + 32 0.303514 6 Cl py 31 0.291172 6 Cl px + 36 0.288317 6 Cl py 35 0.278404 6 Cl px + 29 -0.186687 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187998D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618838 2 F px 12 0.483530 2 F px + 18 -0.150522 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187323D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.460935 2 F py 18 -0.456605 2 F pz + 13 0.360185 2 F py 14 -0.356757 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125367D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432375 2 F py 18 0.428973 2 F pz + 13 0.335862 2 F py 14 0.333053 2 F pz + 20 -0.239473 3 H s 16 0.192143 2 F px + 6 0.176511 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.836094D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496926 1 C py 9 -0.416958 1 C pz + 6 -0.323575 1 C s 36 0.305587 6 Cl py + 4 0.285087 1 C py 7 -0.269968 1 C px + 5 -0.237445 1 C pz 32 0.211243 6 Cl py + 37 -0.209865 6 Cl pz 3 -0.153442 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.507184D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.734405 1 C s 24 -1.211379 5 H s + 22 -1.126018 4 H s 9 -0.394898 1 C pz + 7 -0.273662 1 C px 20 -0.207363 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.108495D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.773786 3 H s 6 -0.944193 1 C s + 8 -0.879005 1 C py 9 -0.534856 1 C pz + 7 -0.381890 1 C px 24 -0.307995 5 H s + 4 -0.235818 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.382192D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.681393 4 H s 24 -1.526957 5 H s + 7 -1.303458 1 C px 9 0.867094 1 C pz + 20 -0.283608 3 H s 3 -0.273638 1 C px + 5 0.179821 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148718D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755441 6 Cl s 34 -1.641824 6 Cl s + 26 -0.412257 6 Cl s 32 -0.252047 6 Cl py + 36 0.218514 6 Cl py 4 -0.169686 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.933979D-01 + MO Center= 2.2D-01, -7.3D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.753017 6 Cl pz 37 -0.678199 6 Cl pz + 32 0.521241 6 Cl py 36 -0.461789 6 Cl py + 9 -0.406375 1 C pz 31 0.373365 6 Cl px + 5 0.338370 1 C pz 35 -0.336246 6 Cl px + 8 -0.323080 1 C py 19 0.281965 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.141002D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.002145 6 Cl px 35 -0.920038 6 Cl px + 33 -0.568761 6 Cl pz 37 0.527936 6 Cl pz + 7 -0.477211 1 C px 27 -0.290714 6 Cl px + 9 0.287816 1 C pz 21 0.209041 4 H s + 24 -0.194754 5 H s 3 0.190642 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.761918D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076924 6 Cl py 32 1.017292 6 Cl py + 9 0.467902 1 C pz 34 -0.404509 6 Cl s + 21 0.378411 4 H s 23 0.351614 5 H s + 30 0.342580 6 Cl s 28 -0.288002 6 Cl py + 35 0.265475 6 Cl px 5 -0.248791 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.346802D-01 + MO Center= 2.9D-02, -4.0D-01, -7.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745429 6 Cl pz 8 0.720655 1 C py + 33 0.691964 6 Cl pz 9 0.527006 1 C pz + 35 -0.505352 6 Cl px 5 -0.469061 1 C pz + 31 0.466226 6 Cl px 7 0.443140 1 C px + 19 -0.410880 3 H s 3 -0.356481 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.989601D-01 + MO Center= -2.3D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.928791 1 C py 4 -0.779329 1 C py + 9 -0.662630 1 C pz 5 0.563357 1 C pz + 7 0.443779 1 C px 21 -0.339611 4 H s + 32 0.330377 6 Cl py 6 0.320617 1 C s + 19 -0.294981 3 H s 24 0.259143 5 H s + + + center of mass + -------------- + x = 0.66387203 y = 0.57645111 z = 1.43581799 + + moments of inertia (a.u.) + ------------------ + 1111.568525643857 0.715134972819 -62.012560105524 + 0.715134972819 207.398246717334 -175.729639129064 + -62.012560105524 -175.729639129064 979.364021592463 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.121791 0.000000 20.823637 + 1 0 1 0 -3.281754 0.000000 20.304207 + 1 0 0 1 -4.895777 0.000000 45.480107 + + 2 2 0 0 -20.171009 0.000000 36.718793 + 2 1 1 0 -5.265474 0.000000 9.930977 + 2 1 0 1 -4.540740 0.000000 61.348468 + 2 0 2 0 -58.246752 0.000000 464.996477 + 2 0 1 1 -17.990298 0.000000 106.769691 + 2 0 0 2 -30.594261 0.000000 153.188631 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587853 1.002979 -1.094861 0.000746 -0.048013 -0.048930 + 2 F 1.084450 6.074667 3.343872 0.004799 0.010248 0.011223 + 3 H -0.263039 2.747725 0.092524 -0.017186 0.027944 -0.002270 + 4 H 0.765092 0.961565 -2.667709 0.024768 0.023376 -0.008379 + 5 H -2.636589 0.677006 -0.768593 -0.026106 0.022054 0.025634 + 6 Cl 0.983838 -2.633645 1.488129 0.012979 -0.035608 0.022723 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58085113829816 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55616822 0.95667179 -1.05506485 2.000 + 2 1.05150834 7.51784167 3.51479132 1.720 + 3 -0.03628221 2.93939934 0.39121994 1.300 + 4 0.75070178 0.97561550 -2.68010950 1.300 + 5 -2.67081516 0.37513181 -1.90643852 1.300 + 6 1.01146526 -3.08663719 1.48443916 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.901 angstrom**2 + molecular volume = 77.178 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 483.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 483.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5183800443 5.23D-03 1.68D-03 483.6 + 2 -595.5183826759 2.90D-04 2.07D-04 483.8 + 3 -595.5183827147 7.86D-05 6.03D-05 484.0 + 4 -595.5183827140 2.23D-05 1.74D-05 484.3 + 5 -595.5183827199 6.37D-06 4.98D-06 484.4 + 6 -595.5183827129 1.82D-06 1.43D-06 484.6 + 7 -595.5183827164 5.32D-07 4.22D-07 484.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5183827164 + (electrostatic) solvation energy = 595.5183827164 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.518382716411 + One-electron energy = -962.756829216072 + Two-electron energy = 299.637130330147 + Nuclear repulsion energy = 61.654422653752 + COSMO energy = 5.946893515761 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0446 + 2 -25.7520 + 3 -11.3533 + 4 -10.4322 + 5 -7.8953 + 6 -7.8940 + 7 -7.8940 + 8 -1.1972 + 9 -1.0008 + 10 -0.9382 + 11 -0.6013 + 12 -0.5876 + 13 -0.4122 + 14 -0.4108 + 15 -0.4104 + 16 -0.3064 + 17 -0.3063 + 18 -0.3047 + 19 0.0098 + 20 0.1940 + 21 0.2678 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8177 + 26 0.8846 + 27 0.9334 + 28 1.0037 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197155D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842729 2 F s 10 -0.254355 2 F s + 11 0.224782 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.000842D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543192 6 Cl s 34 0.507573 6 Cl s + 26 -0.442188 6 Cl s 6 0.201922 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.381928D-01 + MO Center= -1.6D-01, 3.3D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.605596 1 C s 2 0.216666 1 C s + 1 -0.199186 1 C s 34 -0.197278 6 Cl s + 30 -0.185716 6 Cl s 21 0.160638 4 H s + 26 0.156570 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.012966D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.390219 1 C px 7 0.324867 1 C px + 23 -0.227414 5 H s 21 0.196559 4 H s + 24 -0.193649 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.876078D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.329780 1 C pz 9 0.289434 1 C pz + 19 0.229045 3 H s 4 0.217068 1 C py + 20 0.214454 3 H s 8 0.205862 1 C py + 21 -0.150872 4 H s + + Vector 13 Occ=2.000000D+00 E=-4.122074D-01 + MO Center= 4.4D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423886 6 Cl pz 37 0.416231 6 Cl pz + 32 -0.298611 6 Cl py 36 -0.299716 6 Cl py + 29 -0.200783 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.108403D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.560796 6 Cl px 35 0.541196 6 Cl px + 27 -0.263415 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.104410D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422679 6 Cl py 36 0.411438 6 Cl py + 33 0.369552 6 Cl pz 37 0.353183 6 Cl pz + 28 -0.199471 6 Cl py 29 -0.172771 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.063554D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596117 2 F px 12 0.461751 2 F px + 17 -0.223029 2 F py 13 -0.172805 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.063395D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532591 2 F pz 14 0.412531 2 F pz + 17 -0.293370 2 F py 16 -0.233680 2 F px + 13 -0.227303 2 F py 12 -0.181028 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.046788D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535746 2 F py 13 0.413514 2 F py + 18 0.347518 2 F pz 14 0.268142 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.801202D-03 + MO Center= -1.4D-01, 8.4D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.492112 1 C py 6 -0.413028 1 C s + 9 -0.351339 1 C pz 4 0.304887 1 C py + 36 0.265873 6 Cl py 5 -0.220905 1 C pz + 32 0.204119 6 Cl py 7 -0.169774 1 C px + 37 -0.163362 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.939707D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.234518 1 C s 20 -1.064607 3 H s + 24 -0.774765 5 H s 8 0.478021 1 C py + 7 -0.279894 1 C px 22 -0.232519 4 H s + 4 0.181696 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.678267D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.349853 5 H s 20 -0.899739 3 H s + 7 0.748960 1 C px 9 0.625966 1 C pz + 8 0.582146 1 C py 6 -0.397548 1 C s + 3 0.229957 1 C px 5 0.188914 1 C pz + 4 0.183525 1 C py 22 0.151798 4 H s + + Vector 22 Occ=0.000000D+00 E= 2.962583D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904758 4 H s 6 -1.067374 1 C s + 9 0.818868 1 C pz 7 -0.791623 1 C px + 3 -0.202954 1 C px 24 -0.203258 5 H s + 5 0.201574 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.116430D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767841 6 Cl s 34 -1.641766 6 Cl s + 26 -0.417812 6 Cl s 32 -0.196489 6 Cl py + 4 -0.183809 1 C py 36 0.182562 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.002085D-01 + MO Center= 2.7D-01, -9.9D-01, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.800557 6 Cl px 35 -0.725895 6 Cl px + 33 -0.648065 6 Cl pz 37 0.588959 6 Cl pz + 7 -0.461233 1 C px 9 0.407160 1 C pz + 3 0.331319 1 C px 21 0.319203 4 H s + 5 -0.275792 1 C pz 27 -0.233255 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.176625D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725261 6 Cl pz 37 -0.675017 6 Cl pz + 32 0.665645 6 Cl py 31 0.635140 6 Cl px + 36 -0.616482 6 Cl py 35 -0.591174 6 Cl px + 9 -0.225994 1 C pz 29 -0.210057 6 Cl pz + 28 -0.192869 6 Cl py 27 -0.183943 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.845737D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965178 6 Cl py 36 -0.939120 6 Cl py + 33 -0.528849 6 Cl pz 37 0.511048 6 Cl pz + 31 -0.389597 6 Cl px 35 0.379873 6 Cl px + 28 -0.276929 6 Cl py 30 0.234440 6 Cl s + 34 -0.234397 6 Cl s 4 -0.211794 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.333575D-01 + MO Center= -1.4D-01, -1.3D-01, -2.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870439 1 C px 9 -0.842630 1 C pz + 35 -0.553998 6 Cl px 5 0.531137 1 C pz + 3 -0.524389 1 C px 31 0.516584 6 Cl px + 37 0.466156 6 Cl pz 21 -0.457092 4 H s + 33 -0.449151 6 Cl pz 6 0.242841 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.003652D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.737835 1 C pz 4 0.630038 1 C py + 8 -0.613311 1 C py 7 0.606753 1 C px + 3 -0.512732 1 C px 5 -0.510625 1 C pz + 34 -0.493021 6 Cl s 23 0.417509 5 H s + 30 0.375058 6 Cl s 19 0.314560 3 H s + + + center of mass + -------------- + x = 0.67691751 y = 0.73480296 z = 1.47549699 + + moments of inertia (a.u.) + ------------------ + 1576.423938728710 0.069929679391 -63.943053098322 + 0.069929679391 222.611555760304 -252.673368063433 + -63.943053098322 -252.673368063433 1427.089884230534 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.33 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.46 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.174726 0.000000 21.365080 + 1 0 1 0 -4.356452 0.000000 25.217920 + 1 0 0 1 -5.449648 0.000000 46.342870 + + 2 2 0 0 -20.580824 0.000000 36.897143 + 2 1 1 0 -5.819678 0.000000 14.502630 + 2 1 0 1 -3.608923 0.000000 65.373637 + 2 0 2 0 -80.123113 0.000000 685.850030 + 2 0 1 1 -23.723783 0.000000 151.684000 + 2 0 0 2 -31.609543 0.000000 166.293855 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.556168 0.956672 -1.055065 0.024781 -0.056846 0.010991 + 2 F 1.051508 7.517842 3.514791 0.001193 0.005458 0.003867 + 3 H -0.036282 2.939399 0.391220 0.024962 0.081168 0.036026 + 4 H 0.750702 0.975616 -2.680110 0.000631 0.016393 -0.023597 + 5 H -2.670815 0.375132 -1.906439 -0.065422 -0.010893 -0.049498 + 6 Cl 1.011465 -3.086637 1.484439 0.013855 -0.035281 0.022211 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51838271641145 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64789286 0.91886987 -1.17794059 2.000 + 2 1.59832534 8.65735290 4.16263314 1.720 + 3 0.20321854 3.34674312 0.59348679 1.300 + 4 0.77030216 0.99940373 -2.71635594 1.300 + 5 -3.02096274 -0.03330716 -2.31502234 1.300 + 6 1.54622559 -4.07616120 1.75431680 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 21, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 141 + molecular surface = 142.320 angstrom**2 + molecular volume = 85.651 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 484.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 484.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3744068153 5.65D-03 2.09D-03 485.0 + 2 -595.3744111606 2.65D-04 1.17D-04 485.2 + 3 -595.3744111787 3.69D-05 2.09D-05 485.4 + 4 -595.3744111784 8.10D-06 5.75D-06 485.6 + 5 -595.3744111690 2.23D-06 1.65D-06 485.8 + 6 -595.3744111739 6.72D-07 4.80D-07 485.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3744111739 + (electrostatic) solvation energy = 595.3744111739 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.374411173925 + One-electron energy = -943.109739638301 + Two-electron energy = 290.279900728864 + Nuclear repulsion energy = 51.522226250397 + COSMO energy = 5.933201485116 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9926 + 2 -25.7450 + 3 -11.3988 + 4 -10.3813 + 5 -7.8443 + 6 -7.8440 + 7 -7.8439 + 8 -1.1927 + 9 -0.9558 + 10 -0.9296 + 11 -0.5829 + 12 -0.5352 + 13 -0.3766 + 14 -0.3749 + 15 -0.3728 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0298 + 20 0.0699 + 21 0.1781 + 22 0.2820 + 23 0.7117 + 24 0.8250 + 25 0.8367 + 26 0.8568 + 27 0.9053 + 28 0.9924 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192706D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843331 2 F s 10 -0.254356 2 F s + 11 0.224310 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.557814D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.545601 6 Cl s 34 0.544277 6 Cl s + 26 -0.454137 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.296232D-01 + MO Center= -1.3D-01, 3.8D-01, -7.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619152 1 C s 2 0.229242 1 C s + 1 -0.204318 1 C s 21 0.190646 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.829467D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360410 1 C px 7 0.312833 1 C px + 6 -0.233324 1 C s 21 0.218370 4 H s + 24 -0.192889 5 H s 5 -0.183522 1 C pz + 22 0.172617 4 H s 23 -0.168450 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.351643D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.305496 1 C pz 5 0.288212 1 C pz + 8 0.243739 1 C py 20 0.244105 3 H s + 4 0.210293 1 C py 19 0.187732 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.765688D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511343 6 Cl px 31 0.495551 6 Cl px + 27 -0.235980 6 Cl px 36 0.202343 6 Cl py + 32 0.194308 6 Cl py 37 -0.174236 6 Cl pz + 33 -0.167768 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.748554D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546332 6 Cl pz 33 0.528756 6 Cl pz + 29 -0.251930 6 Cl pz 35 0.169796 6 Cl px + 31 0.162568 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.728170D-01 + MO Center= 7.9D-01, -2.1D+00, 8.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.530884 6 Cl py 32 0.509356 6 Cl py + 28 -0.243260 6 Cl py 35 -0.202323 6 Cl px + 31 -0.193491 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016351D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.497010 2 F px 12 0.383906 2 F px + 17 -0.313431 2 F py 18 0.282969 2 F pz + 13 -0.242108 2 F py 14 0.218572 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016334D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.471839 2 F pz 16 -0.399525 2 F px + 14 0.364463 2 F pz 12 -0.308608 2 F px + 17 -0.207549 2 F py 13 -0.160320 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013425D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532785 2 F py 13 0.411317 2 F py + 18 0.350084 2 F pz 14 0.270263 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.982835D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.413868 1 C py 6 0.404746 1 C s + 9 0.339621 1 C pz 20 -0.305200 3 H s + 4 -0.268894 1 C py 5 0.230791 1 C pz + 24 -0.231735 5 H s 7 0.153160 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.987381D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.734561 3 H s 6 -0.613828 1 C s + 24 0.468572 5 H s 8 -0.458256 1 C py + 4 -0.250099 1 C py 7 0.247827 1 C px + 19 0.190340 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.780783D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.035937 5 H s 20 -0.586021 3 H s + 7 0.559407 1 C px 9 0.469116 1 C pz + 8 0.428778 1 C py 6 -0.342229 1 C s + 3 0.250205 1 C px 5 0.199996 1 C pz + 4 0.198407 1 C py 23 0.157105 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.820479D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.893352 4 H s 6 -1.184272 1 C s + 7 -0.756053 1 C px 9 0.752853 1 C pz + 3 -0.211781 1 C px 5 0.192987 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.117466D-01 + MO Center= 6.7D-01, -1.8D+00, 6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.720536 6 Cl s 34 -1.578770 6 Cl s + 26 -0.412848 6 Cl s 4 -0.290580 1 C py + 5 0.185217 1 C pz 8 0.160594 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.249941D-01 + MO Center= 6.2D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.797650 6 Cl py 36 -0.703663 6 Cl py + 33 -0.576644 6 Cl pz 37 0.511579 6 Cl pz + 30 -0.503356 6 Cl s 34 0.485787 6 Cl s + 4 -0.418834 1 C py 8 0.289574 1 C py + 7 -0.258920 1 C px 3 0.240322 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.367000D-01 + MO Center= 3.7D-01, -1.2D+00, 3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.779683 6 Cl px 35 -0.712333 6 Cl px + 9 0.609319 1 C pz 33 -0.563837 6 Cl pz + 37 0.520200 6 Cl pz 7 -0.511170 1 C px + 5 -0.432452 1 C pz 21 0.339288 4 H s + 3 0.309603 1 C px 27 -0.227278 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.567871D-01 + MO Center= 7.8D-01, -2.0D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.723952 6 Cl px 32 0.706874 6 Cl py + 33 0.680234 6 Cl pz 35 -0.674214 6 Cl px + 36 -0.657318 6 Cl py 37 -0.633345 6 Cl pz + 27 -0.209899 6 Cl px 28 -0.205005 6 Cl py + 29 -0.197220 6 Cl pz 9 -0.182481 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.053378D-01 + MO Center= 3.2D-02, -5.2D-01, 4.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.835893 1 C pz 7 -0.733985 1 C px + 33 0.548299 6 Cl pz 5 -0.537205 1 C pz + 31 -0.531781 6 Cl px 37 -0.526470 6 Cl pz + 35 0.513841 6 Cl px 3 0.443259 1 C px + 21 0.444214 4 H s 6 -0.242636 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.924304D-01 + MO Center= -3.7D-01, 6.5D-01, -4.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.937199 3 H s 24 0.894848 5 H s + 7 0.884658 1 C px 8 0.858164 1 C py + 9 0.645000 1 C pz 4 -0.588119 1 C py + 3 -0.571344 1 C px 19 0.482109 3 H s + 5 -0.447973 1 C pz 23 -0.367274 5 H s + + + center of mass + -------------- + x = 1.08126385 y = 0.54080038 z = 1.76577222 + + moments of inertia (a.u.) + ------------------ + 2258.736175540409 3.434429747099 -103.754002781953 + 3.434429747099 317.902869071124 -355.068354799152 + -103.754002781953 -355.068354799152 2073.540018006681 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.36 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.33 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.633431 0.000000 34.735964 + 1 0 1 0 -3.506499 0.000000 18.447495 + 1 0 0 1 -7.059054 0.000000 55.781549 + + 2 2 0 0 -22.718571 0.000000 75.915095 + 2 1 1 0 -7.418375 0.000000 15.368706 + 2 1 0 1 -6.863654 0.000000 115.593725 + 2 0 2 0 -106.127832 0.000000 974.270903 + 2 0 1 1 -29.534581 0.000000 195.625903 + 2 0 0 2 -37.213799 0.000000 229.682707 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.647893 0.918870 -1.177941 0.041849 -0.062055 -0.021397 + 2 F 1.598325 8.657353 4.162633 0.000225 0.000824 0.000553 + 3 H 0.203219 3.346743 0.593487 0.032893 0.084129 0.040408 + 4 H 0.770302 0.999404 -2.716356 0.000566 0.015693 -0.013995 + 5 H -3.020963 -0.033307 -2.315022 -0.080330 -0.024728 -0.056268 + 6 Cl 1.546226 -4.076161 1.754317 0.004797 -0.013863 0.050699 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37441117392518 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.62236804 0.84553115 -1.23638443 2.000 + 2 1.93813287 9.87316760 4.93721310 1.720 + 3 0.35266960 3.73388951 0.91426777 1.300 + 4 0.76859974 0.98026492 -2.72997106 1.300 + 5 -3.32956396 -0.06559294 -2.80059126 1.300 + 6 2.00775249 -4.99108637 2.46034550 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.942 angstrom**2 + molecular volume = 91.750 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 486.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 486.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2664756414 1.93D-02 8.34D-03 486.2 + 2 -595.2665525246 3.75D-03 1.91D-03 486.3 + 3 -595.2665564529 9.81D-04 4.37D-04 486.5 + 4 -595.2665567617 3.03D-04 1.86D-04 486.8 + 5 -595.2665567951 1.14D-04 8.37D-05 487.0 + 6 -595.2665568031 4.92D-05 3.82D-05 487.4 + 7 -595.2665568055 2.24D-05 1.76D-05 487.6 + 8 -595.2665568045 1.03D-05 8.16D-06 487.8 + 9 -595.2665568068 4.77D-06 3.77D-06 487.9 + 10 -595.2665567735 2.21D-06 1.77D-06 488.1 + 11 -595.2665567756 1.03D-06 8.31D-07 488.3 + 12 -595.2665567718 4.98D-07 4.14D-07 488.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2665567718 + (electrostatic) solvation energy = 595.2665567718 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.266556771833 + One-electron energy = -929.020276595266 + Two-electron energy = 283.452433850929 + Nuclear repulsion energy = 44.276211151402 + COSMO energy = 6.025074821103 + + Time for solution = 2.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9812 + 2 -25.7465 + 3 -11.3848 + 4 -10.3707 + 5 -7.8336 + 6 -7.8335 + 7 -7.8335 + 8 -1.1945 + 9 -0.9487 + 10 -0.9055 + 11 -0.5415 + 12 -0.4616 + 13 -0.3709 + 14 -0.3708 + 15 -0.3700 + 16 -0.3034 + 17 -0.3034 + 18 -0.3034 + 19 -0.0547 + 20 0.0392 + 21 0.1119 + 22 0.3090 + 23 0.7229 + 24 0.8322 + 25 0.8595 + 26 0.8638 + 27 0.8928 + 28 0.9770 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.194542D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.487427D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564326 6 Cl s 30 0.555007 6 Cl s + 26 -0.465245 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.055313D-01 + MO Center= -1.0D-01, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.620895 1 C s 2 0.239333 1 C s + 21 0.217059 4 H s 1 -0.207690 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.415438D-01 + MO Center= -5.7D-01, 4.2D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.344216 1 C s 3 0.329042 1 C px + 7 0.288097 1 C px 5 -0.237195 1 C pz + 21 0.218952 4 H s 24 -0.192957 5 H s + 9 -0.184966 1 C pz 22 0.170472 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.615552D-01 + MO Center= -4.2D-01, 7.5D-01, -4.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304470 1 C pz 20 0.273595 3 H s + 5 0.259004 1 C pz 8 0.222438 1 C py + 24 -0.220060 5 H s 7 0.187433 1 C px + 4 0.176057 1 C py 19 0.158643 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.709135D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.444622 6 Cl pz 33 0.422311 6 Cl pz + 35 -0.375458 6 Cl px 31 -0.357030 6 Cl px + 29 -0.201998 6 Cl pz 27 0.170729 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.707935D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.359519 6 Cl px 36 0.346277 6 Cl py + 31 0.341827 6 Cl px 32 0.329301 6 Cl py + 37 0.298875 6 Cl pz 33 0.284176 6 Cl pz + 27 -0.163464 6 Cl px 28 -0.157467 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-3.699902D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.466845 6 Cl py 32 0.442444 6 Cl py + 35 -0.261139 6 Cl px 31 -0.247776 6 Cl px + 37 -0.227011 6 Cl pz 33 -0.214664 6 Cl pz + 28 -0.211738 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.034288D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.433481 2 F px 18 0.384982 2 F pz + 12 0.334708 2 F px 17 -0.298907 2 F py + 14 0.297259 2 F pz 13 -0.230801 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.034285D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.476770 2 F px 18 -0.418007 2 F pz + 12 0.368135 2 F px 14 -0.322761 2 F pz + 17 0.153043 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.034122D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.559183 2 F py 13 0.431749 2 F py + 18 0.320184 2 F pz 14 0.247214 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.465021D-02 + MO Center= -3.6D-01, 9.2D-01, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.532279 3 H s 6 -0.445803 1 C s + 24 0.364220 5 H s 9 -0.254658 1 C pz + 8 0.228029 1 C py 19 0.204757 3 H s + 5 -0.199552 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.915489D-02 + MO Center= -2.9D-01, 7.6D-01, -4.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598205 1 C py 20 -0.454471 3 H s + 4 0.359573 1 C py 7 -0.248779 1 C px + 24 -0.217742 5 H s 6 0.209956 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.119339D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824622 5 H s 7 0.477055 1 C px + 9 0.400108 1 C pz 20 -0.398609 3 H s + 3 0.268028 1 C px 8 0.268510 1 C py + 6 -0.246427 1 C s 5 0.215937 1 C pz + 23 0.186924 5 H s 4 0.160417 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.090134D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.977183 4 H s 6 -1.285568 1 C s + 9 0.783016 1 C pz 7 -0.744593 1 C px + 3 -0.199326 1 C px 5 0.189777 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.228569D-01 + MO Center= 9.9D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.817825 6 Cl s 34 -1.674847 6 Cl s + 26 -0.434474 6 Cl s 4 -0.166558 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.321719D-01 + MO Center= 7.7D-01, -2.0D+00, 9.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.830080 6 Cl py 36 -0.754125 6 Cl py + 33 -0.510150 6 Cl pz 37 0.463380 6 Cl pz + 4 -0.428039 1 C py 31 -0.383243 6 Cl px + 35 0.348221 6 Cl px 8 0.324798 1 C py + 5 0.312697 1 C pz 30 -0.296393 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.595164D-01 + MO Center= 8.5D-01, -2.2D+00, 1.0D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.856393 6 Cl px 35 -0.793843 6 Cl px + 33 -0.768362 6 Cl pz 37 0.712363 6 Cl pz + 7 -0.383290 1 C px 9 0.358430 1 C pz + 27 -0.248694 6 Cl px 3 0.242977 1 C px + 21 0.227876 4 H s 29 0.223123 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.637937D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756239 6 Cl py 33 0.721835 6 Cl pz + 36 -0.702742 6 Cl py 31 0.675061 6 Cl px + 37 -0.670748 6 Cl pz 35 -0.627286 6 Cl px + 28 -0.219442 6 Cl py 29 -0.209461 6 Cl pz + 27 -0.195888 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.928188D-01 + MO Center= -1.8D-01, -5.0D-02, -2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.916753 1 C px 9 -0.892295 1 C pz + 3 -0.561443 1 C px 21 -0.540863 4 H s + 5 0.531775 1 C pz 31 0.409757 6 Cl px + 35 -0.387011 6 Cl px 6 0.353683 1 C s + 22 -0.268279 4 H s 33 -0.257781 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.770071D-01 + MO Center= 3.7D-02, -3.9D-01, -1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.755473 1 C py 8 -0.696294 1 C py + 32 0.518031 6 Cl py 36 -0.513432 6 Cl py + 7 0.410595 1 C px 3 -0.400691 1 C px + 5 -0.354244 1 C pz 33 -0.339249 6 Cl pz + 9 0.334895 1 C pz 37 0.336134 6 Cl pz + + + center of mass + -------------- + x = 1.41085962 y = 0.40401296 z = 2.32416128 + + moments of inertia (a.u.) + ------------------ + 3072.118450211330 30.207388330557 -145.149847537161 + 30.207388330557 428.256794120068 -420.286429011026 + -145.149847537161 -420.286429011026 2826.942668953458 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.54 0.15 0.38 + 4 H 1 0.64 0.47 0.17 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.478255 0.000000 45.632485 + 1 0 1 0 -3.195528 0.000000 13.731789 + 1 0 0 1 -8.738842 0.000000 74.226190 + + 2 2 0 0 -25.295773 0.000000 116.460592 + 2 1 1 0 -8.214633 0.000000 0.996140 + 2 1 0 1 -11.303633 0.000000 182.262621 + 2 0 2 0 -136.241143 0.000000 1319.997670 + 2 0 1 1 -35.794452 0.000000 224.605815 + 2 0 0 2 -46.381373 0.000000 347.594576 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.622368 0.845531 -1.236384 0.349831 -0.037573 -0.291473 + 2 F 1.938133 9.873168 4.937213 0.000038 0.000110 0.000103 + 3 H 0.352670 3.733890 0.914268 0.023760 0.069516 0.035271 + 4 H 0.768600 0.980265 -2.729971 -0.298825 -0.013226 0.311595 + 5 H -3.329564 -0.065593 -2.800591 -0.075645 -0.017058 -0.056807 + 6 Cl 2.007752 -4.991086 2.460345 0.000841 -0.001769 0.001311 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26655677183328 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60330990 0.80500177 -1.25525361 2.000 + 2 2.33846494 11.10989919 5.74448256 1.720 + 3 0.49200077 4.16625231 1.19575257 1.300 + 4 0.71029066 1.02822348 -2.82488405 1.300 + 5 -3.66769388 -0.18256873 -3.34071333 1.300 + 6 2.39497600 -5.90776638 3.12547635 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.496 angstrom**2 + molecular volume = 96.610 angstrom**3 + G(cav/disp) = 1.667 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 488.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 488.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1682867414 2.11D-03 6.45D-04 488.8 + 2 -595.1682877418 6.35D-05 3.32D-05 489.0 + 3 -595.1682877450 1.71D-05 1.34D-05 489.3 + 4 -595.1682877495 7.61D-06 4.41D-06 489.5 + 5 -595.1682877573 3.33D-06 2.85D-06 489.8 + 6 -595.1682877341 1.21D-06 9.47D-07 490.0 + 7 -595.1682877349 5.95D-07 3.11D-07 490.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1682877349 + (electrostatic) solvation energy = 595.1682877349 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.168287734945 + One-electron energy = -918.393069650596 + Two-electron energy = 278.305036588070 + Nuclear repulsion energy = 38.820751073267 + COSMO energy = 6.098994254314 + + Time for solution = 1.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3640 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8892 + 11 -0.5090 + 12 -0.3986 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0879 + 20 0.0378 + 21 0.0580 + 22 0.3025 + 23 0.7296 + 24 0.8596 + 25 0.8666 + 26 0.8668 + 27 0.9034 + 28 0.9490 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192986D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461844D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565237 6 Cl s 30 0.554647 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892389D-01 + MO Center= -6.5D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602536 1 C s 2 0.240312 1 C s + 21 0.227695 4 H s 1 -0.205241 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.089672D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.455590 1 C s 5 0.296070 1 C pz + 3 -0.277306 1 C px 9 0.245707 1 C pz + 7 -0.239455 1 C px 21 -0.218368 4 H s + 22 -0.201415 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.985976D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.333454 5 H s 9 -0.279306 1 C pz + 20 -0.259658 3 H s 7 -0.243453 1 C px + 5 -0.211137 1 C pz 8 -0.210367 1 C py + 3 -0.179450 1 C px 23 0.166712 5 H s + 4 -0.152441 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683088D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.481267 6 Cl px 31 0.456361 6 Cl px + 37 -0.322810 6 Cl pz 33 -0.306135 6 Cl pz + 27 -0.218364 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682985D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.426783 6 Cl pz 33 0.404660 6 Cl pz + 35 0.316075 6 Cl px 31 0.299697 6 Cl px + 36 0.239472 6 Cl py 32 0.227208 6 Cl py + 29 -0.193630 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682783D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.527603 6 Cl py 32 0.499983 6 Cl py + 28 -0.239270 6 Cl py 37 -0.230391 6 Cl pz + 33 -0.218228 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018767D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495183 2 F py 18 0.384730 2 F pz + 13 0.382336 2 F py 14 0.297054 2 F pz + 16 0.179588 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018693D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523709 2 F pz 14 0.404368 2 F pz + 17 -0.335774 2 F py 13 -0.259258 2 F py + 16 -0.196101 2 F px 12 -0.151414 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018691D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.595620 2 F px 12 0.459892 2 F px + 17 -0.259853 2 F py 13 -0.200638 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.786021D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597398 3 H s 24 0.395014 5 H s + 6 -0.329296 1 C s 19 0.251754 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.777537D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.654782 1 C py 4 0.397153 1 C py + 20 -0.316884 3 H s 7 -0.199517 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.800503D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.661157 5 H s 7 0.456015 1 C px + 9 0.364458 1 C pz 3 0.291887 1 C px + 20 -0.289491 3 H s 5 0.226313 1 C pz + 23 0.194795 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.025193D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.956833 4 H s 6 -1.269394 1 C s + 9 0.812792 1 C pz 7 -0.681431 1 C px + 5 0.212287 1 C pz 3 -0.191387 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296445D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858457 6 Cl s 34 -1.713908 6 Cl s + 26 -0.443694 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595767D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932436 6 Cl py 36 -0.862960 6 Cl py + 33 -0.579711 6 Cl pz 37 0.536505 6 Cl pz + 31 -0.446137 6 Cl px 35 0.412905 6 Cl px + 28 -0.270923 6 Cl py 4 -0.257717 1 C py + 9 -0.208967 1 C pz 8 0.207177 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665947D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942929 6 Cl px 35 -0.875948 6 Cl px + 33 -0.811258 6 Cl pz 37 0.753627 6 Cl pz + 27 -0.273648 6 Cl px 29 0.235436 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668026D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769248 6 Cl py 33 0.726892 6 Cl pz + 36 -0.714678 6 Cl py 37 -0.675325 6 Cl pz + 31 0.662116 6 Cl px 35 -0.615144 6 Cl px + 28 -0.223237 6 Cl py 29 -0.210945 6 Cl pz + 27 -0.192147 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033942D-01 + MO Center= -3.7D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984052 1 C pz 7 0.927095 1 C px + 21 -0.594119 4 H s 3 -0.589807 1 C px + 5 0.578733 1 C pz 6 0.399410 1 C s + 22 -0.271127 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.489935D-01 + MO Center= -1.6D-01, 8.3D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.899413 1 C py 8 -0.776605 1 C py + 3 -0.447371 1 C px 7 0.430200 1 C px + 5 -0.307277 1 C pz 32 0.275891 6 Cl py + 36 -0.266450 6 Cl py 9 0.250654 1 C pz + 33 -0.189763 6 Cl pz 37 0.183249 6 Cl pz + + + center of mass + -------------- + x = 1.71692986 y = 0.27820637 z = 2.87514755 + + moments of inertia (a.u.) + ------------------ + 4024.326993793346 36.497712475767 -196.407259157892 + 36.497712475767 557.628226211771 -502.202190519098 + -196.407259157892 -502.202190519098 3706.244064498425 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105581 0.000000 55.675515 + 1 0 1 0 -2.803329 0.000000 9.398982 + 1 0 0 1 -9.985310 0.000000 92.332075 + + 2 2 0 0 -28.584069 0.000000 163.108688 + 2 1 1 0 -10.271044 0.000000 -6.175560 + 2 1 0 1 -16.913193 0.000000 263.530312 + 2 0 2 0 -168.744597 0.000000 1726.534101 + 2 0 1 1 -43.104239 0.000000 257.111887 + 2 0 0 2 -57.834460 0.000000 493.082090 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.603310 0.805002 -1.255254 0.054940 -0.045126 0.025814 + 2 F 2.338465 11.109899 5.744483 0.000027 0.000061 0.000067 + 3 H 0.492001 4.166252 1.195753 0.014000 0.049211 0.024597 + 4 H 0.710291 1.028223 -2.824884 -0.007136 0.009404 -0.001361 + 5 H -3.667694 -0.182569 -3.340713 -0.061860 -0.013253 -0.049435 + 6 Cl 2.394976 -5.907766 3.125476 0.000029 -0.000296 0.000318 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16828773494512 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58171016 0.75787053 -1.26865955 2.000 + 2 2.69883883 12.55100000 6.47734721 1.720 + 3 0.62149705 4.69075699 1.47047609 1.300 + 4 0.65238092 1.06683165 -2.93287131 1.300 + 5 -3.99397624 -0.34677306 -3.85788387 1.300 + 6 2.63145179 -6.82373008 3.47595865 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.088 angstrom**2 + molecular volume = 100.136 angstrom**3 + G(cav/disp) = 1.700 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 490.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 490.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0971809892 1.48D-03 6.39D-04 490.5 + 2 -595.0971814209 7.85D-05 6.20D-05 490.8 + 3 -595.0971814271 4.57D-05 4.22D-05 491.2 + 4 -595.0971814321 3.17D-05 2.22D-05 491.5 + 5 -595.0971814306 1.19D-05 1.07D-05 491.8 + 6 -595.0971814330 9.17D-06 6.63D-06 492.1 + 7 -595.0971814344 4.52D-06 3.58D-06 492.3 + 8 -595.0971814184 3.71D-06 2.08D-06 492.5 + 9 -595.0971814258 2.00D-06 1.50D-06 492.7 + 10 -595.0971814319 8.43D-07 6.42D-07 492.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0971814319 + (electrostatic) solvation energy = 595.0971814319 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.097181431890 + One-electron energy = -910.232250665196 + Two-electron energy = 274.306016840311 + Nuclear repulsion energy = 34.753773212140 + COSMO energy = 6.075279180856 + + Time for solution = 2.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3554 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3449 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1104 + 20 0.0197 + 21 0.0378 + 22 0.2966 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9175 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193406D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462668D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782213D-01 + MO Center= -5.8D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599276 1 C s 2 0.246156 1 C s + 21 0.227407 4 H s 1 -0.205743 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984020D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500876 1 C s 5 0.341155 1 C pz + 9 0.290159 1 C pz 3 -0.236831 1 C px + 21 -0.217661 4 H s 22 -0.213872 4 H s + 7 -0.198502 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684242D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493952 6 Cl py 32 0.468156 6 Cl py + 37 -0.298602 6 Cl pz 33 -0.283007 6 Cl pz + 28 -0.224033 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684060D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402216 6 Cl px 37 -0.386434 6 Cl pz + 31 0.381284 6 Cl px 33 -0.366329 6 Cl pz + 27 -0.182453 6 Cl px 29 0.175296 6 Cl pz + 36 -0.168553 6 Cl py 32 -0.159777 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684038D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413956 6 Cl px 31 0.392419 6 Cl px + 37 0.317857 6 Cl pz 33 0.301317 6 Cl pz + 36 0.259077 6 Cl py 32 0.245606 6 Cl py + 27 -0.187781 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.449030D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.486949 5 H s 7 -0.268221 1 C px + 9 -0.251165 1 C pz 20 -0.192330 3 H s + 23 0.190475 5 H s 3 -0.187431 1 C px + 5 -0.176100 1 C pz 8 -0.169442 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022982D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514865 2 F py 13 0.397533 2 F py + 18 0.368896 2 F pz 14 0.284829 2 F pz + 16 0.155904 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022898D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485562 2 F pz 14 0.374913 2 F pz + 16 -0.365217 2 F px 12 -0.281992 2 F px + 17 -0.237312 2 F py 13 -0.183233 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022897D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517477 2 F px 12 0.399555 2 F px + 17 -0.322602 2 F py 13 -0.249088 2 F py + 18 0.231555 2 F pz 14 0.178789 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.104226D-01 + MO Center= -8.6D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657992 3 H s 24 0.320215 5 H s + 19 0.304723 3 H s 6 -0.175964 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.969058D-02 + MO Center= -9.0D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551907 5 H s 7 0.371354 1 C px + 9 0.303538 1 C pz 8 0.292339 1 C py + 20 -0.261952 3 H s 3 0.258717 1 C px + 5 0.206309 1 C pz 4 0.198285 1 C py + 23 0.173620 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.776979D-02 + MO Center= -3.3D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603517 1 C py 4 0.361543 1 C py + 7 -0.331963 1 C px 3 -0.204420 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.965802D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.895517 4 H s 6 -1.213195 1 C s + 9 0.823979 1 C pz 7 -0.615823 1 C px + 5 0.230565 1 C pz 3 -0.179563 1 C px + 8 -0.159776 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299758D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861675 6 Cl s 34 -1.716973 6 Cl s + 26 -0.444432 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657989D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993377 6 Cl py 36 -0.922436 6 Cl py + 33 -0.599809 6 Cl pz 37 0.556974 6 Cl pz + 31 -0.437880 6 Cl px 35 0.406611 6 Cl px + 28 -0.288327 6 Cl py 29 0.174094 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.667018D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914679 6 Cl px 35 -0.849734 6 Cl px + 33 -0.843323 6 Cl pz 37 0.783443 6 Cl pz + 27 -0.265448 6 Cl px 29 0.244740 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667148D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740327 6 Cl py 31 0.726436 6 Cl px + 33 0.695276 6 Cl pz 36 -0.687765 6 Cl py + 35 -0.674861 6 Cl px 37 -0.645914 6 Cl pz + 28 -0.214849 6 Cl py 27 -0.210817 6 Cl px + 29 -0.201775 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175326D-01 + MO Center= -4.3D-01, 3.8D-01, -4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073303 1 C pz 7 -0.804048 1 C px + 5 -0.695852 1 C pz 21 0.540294 4 H s + 3 0.525031 1 C px 6 -0.339091 1 C s + 22 0.270240 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228310D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.846766 1 C py 8 -0.713186 1 C py + 19 0.682454 3 H s 20 -0.470896 3 H s + 5 0.207273 1 C pz 7 -0.203705 1 C px + 21 0.187622 4 H s + + + center of mass + -------------- + x = 1.93606543 y = 0.20841246 z = 3.24715656 + + moments of inertia (a.u.) + ------------------ + 5185.699600795124 12.469276393760 -241.623716990148 + 12.469276393760 680.199664102544 -662.009609016937 + -241.623716990148 -662.009609016937 4791.253072291052 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.22 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.627376 0.000000 62.813871 + 1 0 1 0 -1.843471 0.000000 6.913627 + 1 0 0 1 -9.895339 0.000000 104.455186 + + 2 2 0 0 -34.749549 0.000000 202.064760 + 2 1 1 0 -13.474288 0.000000 1.951860 + 2 1 0 1 -25.121373 0.000000 331.664542 + 2 0 2 0 -206.966287 0.000000 2236.032163 + 2 0 1 1 -52.875489 0.000000 327.789300 + 2 0 0 2 -70.826847 0.000000 618.307432 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.581710 0.757871 -1.268660 0.045704 -0.009343 0.039620 + 2 F 2.698839 12.551000 6.477347 0.000025 0.000067 0.000062 + 3 H 0.621497 4.690757 1.470476 0.003824 0.016904 0.007808 + 4 H 0.652381 1.066832 -2.932871 0.002429 0.005562 -0.006448 + 5 H -3.993976 -0.346773 -3.857884 -0.052000 -0.013090 -0.041119 + 6 Cl 2.631452 -6.823730 3.475959 0.000018 -0.000099 0.000077 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09718143189014 + neb: sum0a,sum0b,sum0,sum0_old= 0.20884579607414477 0.58275376558326442 0.58275376558326442 0.20884579607414477 1 F 2.5000000000000005E-002 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.20884579607414477 0.58275376558326442 0.20884579607414477 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47752714 1.02088906 -0.72605115 2.000 + 2 -0.01112279 4.41527116 1.56380111 1.720 + 3 0.25559977 2.12888996 0.57809076 1.300 + 4 0.50317481 0.98739783 -2.34939413 1.300 + 5 -2.27242056 0.77943801 -0.26109702 1.300 + 6 0.66921610 -1.53852575 0.74157684 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.209 angstrom**2 + molecular volume = 55.842 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 493.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 493.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5285893887 8.80D-03 2.16D-03 493.5 + 2 -595.5285926296 1.48D-04 1.12D-04 493.7 + 3 -595.5285926354 2.48D-05 1.93D-05 493.9 + 4 -595.5285926357 4.23D-06 3.27D-06 494.1 + 5 -595.5285926312 7.24D-07 5.51D-07 494.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5285926312 + (electrostatic) solvation energy = 595.5285926312 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.528592631213 + One-electron energy = -1043.936457380705 + Two-electron energy = 339.833024638460 + Nuclear repulsion energy = 101.647467268684 + COSMO energy = 6.927372842349 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0520 + 2 -25.8304 + 3 -11.1084 + 4 -10.4536 + 5 -7.9180 + 6 -7.9130 + 7 -7.9129 + 8 -1.2809 + 9 -1.1569 + 10 -0.8701 + 11 -0.6528 + 12 -0.6171 + 13 -0.5004 + 14 -0.4244 + 15 -0.4152 + 16 -0.3708 + 17 -0.3680 + 18 -0.2903 + 19 0.2856 + 20 0.3337 + 21 0.3847 + 22 0.5071 + 23 0.7642 + 24 0.8286 + 25 0.8356 + 26 0.8904 + 27 0.9410 + 28 1.0239 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280921D+00 + MO Center= -2.4D-03, 2.2D+00, 7.8D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792732 2 F s 10 -0.245683 2 F s + 11 0.224742 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.156934D+00 + MO Center= 1.2D-01, -2.2D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.459358 6 Cl s 6 0.414998 1 C s + 26 -0.365840 6 Cl s 34 0.301485 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.700705D-01 + MO Center= -5.6D-03, 3.6D-02, -2.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573907 1 C s 34 -0.458225 6 Cl s + 30 -0.357624 6 Cl s 26 0.291054 6 Cl s + 1 -0.169942 1 C s 2 0.159812 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.527728D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.269018 1 C px 5 -0.249454 1 C pz + 21 0.226588 4 H s 7 0.223844 1 C px + 9 -0.213640 1 C pz 23 -0.187624 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.171263D-01 + MO Center= -1.5D-01, 6.3D-01, -1.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.207185 3 H s 5 0.205517 1 C pz + 3 0.203001 1 C px 4 0.184892 1 C py + 7 0.175024 1 C px 9 0.175564 1 C pz + 8 0.155631 1 C py 17 -0.153912 2 F py + 15 -0.152177 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.004259D-01 + MO Center= 1.2D-01, -1.7D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408961 6 Cl py 36 0.261551 6 Cl py + 33 -0.214806 6 Cl pz 34 -0.215844 6 Cl s + 4 -0.210327 1 C py 8 -0.191379 1 C py + 28 -0.190128 6 Cl py 31 -0.154482 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.243898D-01 + MO Center= 2.6D-01, -1.6D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445925 6 Cl pz 37 0.410980 6 Cl pz + 32 0.250238 6 Cl py 36 0.246989 6 Cl py + 17 0.214110 2 F py 29 -0.206287 6 Cl pz + 13 0.180012 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.151887D-01 + MO Center= 2.5D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512830 6 Cl px 35 0.486977 6 Cl px + 27 -0.237075 6 Cl px 33 -0.232960 6 Cl pz + 37 -0.224126 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.707594D-01 + MO Center= -6.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.427087 2 F pz 16 0.391480 2 F px + 14 -0.338535 2 F pz 12 0.310842 2 F px + 17 0.268531 2 F py 13 0.213794 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.679899D-01 + MO Center= -1.8D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.490718 2 F px 12 0.392834 2 F px + 18 0.349826 2 F pz 20 0.276822 3 H s + 14 0.273599 2 F pz 6 -0.168992 1 C s + 17 -0.159853 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.902557D-01 + MO Center= 3.2D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447244 2 F py 6 0.360230 1 C s + 13 0.350045 2 F py 18 0.271392 2 F pz + 36 -0.247058 6 Cl py 9 0.244873 1 C pz + 32 -0.224968 6 Cl py 4 0.218802 1 C py + 8 0.213980 1 C py 14 0.212252 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.856332D-01 + MO Center= -3.2D-02, -6.7D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.821014 1 C s 34 -1.071476 6 Cl s + 8 -1.043798 1 C py 36 -0.973832 6 Cl py + 37 0.606108 6 Cl pz 24 -0.505499 5 H s + 35 0.461737 6 Cl px 22 -0.416577 4 H s + 9 0.392029 1 C pz 4 -0.283370 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.336751D-01 + MO Center= -4.1D-01, 4.6D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.791886 1 C s 24 -1.346756 5 H s + 22 -1.301375 4 H s 9 -0.612627 1 C pz + 7 -0.501600 1 C px 8 0.260730 1 C py + 30 0.258291 6 Cl s 36 0.259365 6 Cl py + 20 -0.172867 3 H s 5 -0.150183 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.846701D-01 + MO Center= -4.9D-01, 4.0D-01, -8.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.970712 4 H s 24 -1.934111 5 H s + 7 -1.486476 1 C px 9 1.204714 1 C pz + 3 -0.207499 1 C px 20 -0.184209 3 H s + 5 0.160285 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.071197D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.706750 3 H s 6 -1.620478 1 C s + 9 -1.202914 1 C pz 8 -0.828618 1 C py + 7 -0.779755 1 C px 34 0.592787 6 Cl s + 15 -0.554652 2 F s 30 -0.499156 6 Cl s + 24 -0.407437 5 H s 17 0.333620 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.641929D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.468658 6 Cl s 30 1.367255 6 Cl s + 32 -0.750856 6 Cl py 36 0.560520 6 Cl py + 20 0.423916 3 H s 8 -0.398613 1 C py + 6 -0.367504 1 C s 26 -0.304678 6 Cl s + 31 0.232692 6 Cl px 33 0.223157 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.286134D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.014641 6 Cl pz 33 0.963506 6 Cl pz + 35 -0.675679 6 Cl px 31 0.632623 6 Cl px + 34 0.441074 6 Cl s 32 0.318329 6 Cl py + 29 -0.273668 6 Cl pz 30 -0.258894 6 Cl s + 6 -0.222640 1 C s 9 -0.209527 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356242D-01 + MO Center= 3.8D-01, -8.4D-01, 4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.023562 6 Cl px 31 1.006723 6 Cl px + 37 0.734869 6 Cl pz 33 -0.707337 6 Cl pz + 27 -0.285964 6 Cl px 24 -0.252495 5 H s + 22 0.245730 4 H s 29 0.200520 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.904450D-01 + MO Center= -3.0D-01, 6.4D-02, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.429674 6 Cl s 30 -1.048248 6 Cl s + 36 0.806068 6 Cl py 8 0.674515 1 C py + 20 -0.559967 3 H s 37 -0.545206 6 Cl pz + 9 0.541996 1 C pz 35 -0.532663 6 Cl px + 7 0.517131 1 C px 32 -0.475618 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.410091D-01 + MO Center= 3.0D-01, 2.1D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.521875 6 Cl s 20 1.437190 3 H s + 36 -1.346304 6 Cl py 30 0.972473 6 Cl s + 7 0.749610 1 C px 32 0.726619 6 Cl py + 3 -0.395801 1 C px 15 -0.377310 2 F s + 19 -0.336968 3 H s 24 0.270890 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.023921D+00 + MO Center= -3.7D-02, 6.8D-01, -3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.214395 1 C pz 7 -1.002029 1 C px + 8 -0.934501 1 C py 34 -0.699709 6 Cl s + 4 0.581498 1 C py 5 -0.580702 1 C pz + 21 0.574218 4 H s 22 0.529714 4 H s + 36 -0.493870 6 Cl py 24 -0.449404 5 H s + + + center of mass + -------------- + x = 0.23096708 y = 0.67051752 z = 0.65053513 + + moments of inertia (a.u.) + ------------------ + 489.579557673879 54.207551945857 -10.373692829189 + 54.207551945857 69.032777416005 -50.988524440143 + -10.373692829189 -50.988524440143 461.035757820919 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.74 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.87 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.353721 0.000000 6.897760 + 1 0 1 0 -2.560879 0.000000 23.603563 + 1 0 0 1 -1.622002 0.000000 20.292309 + + 2 2 0 0 -19.375481 0.000000 14.465171 + 2 1 1 0 0.685411 0.000000 -21.600543 + 2 1 0 1 -0.798704 0.000000 9.919314 + 2 0 2 0 -36.930373 0.000000 228.059558 + 2 0 1 1 -4.957042 0.000000 37.005647 + 2 0 0 2 -21.757069 0.000000 40.443096 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477527 1.020889 -0.726051 -0.003174 0.026942 0.044079 + 2 F -0.011123 4.415271 1.563801 -0.005160 -0.075505 -0.049724 + 3 H 0.255600 2.128890 0.578091 -0.015860 -0.091908 -0.020127 + 4 H 0.503175 0.987398 -2.349394 0.001016 -0.016930 0.073890 + 5 H -2.272421 0.779438 -0.261097 0.089900 -0.017095 0.024048 + 6 Cl 0.669216 -1.538526 0.741577 -0.066722 0.174496 -0.072166 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.52859263121309 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59928415 1.01614726 -1.16223096 2.000 + 2 0.48159039 4.75969311 2.77419655 1.720 + 3 -0.16652947 2.64992159 -0.09799204 1.300 + 4 0.81890567 0.93672588 -2.55314893 1.300 + 5 -2.29240857 0.69987753 -0.15682886 1.300 + 6 0.77340902 -1.83599972 1.22793146 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.730 angstrom**2 + molecular volume = 65.216 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 494.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 494.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5893390014 2.62D-03 6.41D-04 494.4 + 2 -595.5893395607 3.67D-05 1.92D-05 494.6 + 3 -595.5893395591 5.98D-06 4.70D-06 494.8 + 4 -595.5893395647 1.38D-06 1.13D-06 495.0 + 5 -595.5893395618 3.28D-07 2.63D-07 495.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5893395618 + (electrostatic) solvation energy = 595.5893395618 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589339561768 + One-electron energy = -1010.060132765729 + Two-electron energy = 322.958598672470 + Nuclear repulsion energy = 84.629671965522 + COSMO energy = 6.882522565969 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0593 + 2 -25.8081 + 3 -11.2334 + 4 -10.4506 + 5 -7.9142 + 6 -7.9116 + 7 -7.9115 + 8 -1.2349 + 9 -1.0661 + 10 -0.9319 + 11 -0.6825 + 12 -0.5598 + 13 -0.4459 + 14 -0.4261 + 15 -0.4170 + 16 -0.3454 + 17 -0.3449 + 18 -0.3283 + 19 0.1222 + 20 0.2545 + 21 0.3811 + 22 0.4257 + 23 0.7299 + 24 0.8095 + 25 0.8403 + 26 0.8793 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234867D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828525 2 F s 10 -0.253189 2 F s + 11 0.229352 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066133D+00 + MO Center= 1.6D-01, -4.4D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.472819 6 Cl s 34 0.397312 6 Cl s + 26 -0.379816 6 Cl s 6 0.358158 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.318965D-01 + MO Center= -6.2D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540992 1 C s 34 -0.365811 6 Cl s + 30 -0.330168 6 Cl s 26 0.274801 6 Cl s + 2 0.182684 1 C s 1 -0.176234 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.825384D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309217 1 C px 7 0.277591 1 C px + 5 -0.254363 1 C pz 21 0.235199 4 H s + 9 -0.230845 1 C pz 23 -0.203506 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.598414D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316328 1 C py 8 0.273656 1 C py + 19 0.237069 3 H s 20 0.178251 3 H s + 5 0.172679 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.458554D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465876 6 Cl py 36 0.416278 6 Cl py + 28 -0.220161 6 Cl py 33 -0.207257 6 Cl pz + 37 -0.176646 6 Cl pz 9 0.163352 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261252D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.394890 6 Cl pz 31 0.389625 6 Cl px + 37 -0.370749 6 Cl pz 35 0.368328 6 Cl px + 29 0.184171 6 Cl pz 32 -0.183700 6 Cl py + 27 -0.181789 6 Cl px 36 -0.174662 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.169896D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415096 6 Cl px 35 0.392159 6 Cl px + 33 0.306893 6 Cl pz 37 0.285751 6 Cl pz + 32 0.204133 6 Cl py 27 -0.193535 6 Cl px + 36 0.194341 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.454010D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618913 2 F px 12 0.490169 2 F px + 18 -0.168994 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.448886D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534816 2 F py 13 0.423220 2 F py + 18 -0.326518 2 F pz 14 -0.259240 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283461D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487608 2 F pz 14 0.394275 2 F pz + 17 0.327598 2 F py 20 -0.322801 3 H s + 6 0.283440 1 C s 13 0.266183 2 F py + 8 0.208991 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.222121D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.562991 1 C pz 8 -0.510103 1 C py + 36 -0.450134 6 Cl py 7 0.408239 1 C px + 37 0.363303 6 Cl pz 6 0.320256 1 C s + 34 -0.313021 6 Cl s 4 -0.240365 1 C py + 5 0.235893 1 C pz 32 -0.219842 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544947D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.739146 1 C s 24 -1.187111 5 H s + 22 -1.119574 4 H s 8 -0.330669 1 C py + 9 -0.171970 1 C pz 7 -0.154017 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.810709D-01 + MO Center= -3.7D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.006053 4 H s 24 -1.932898 5 H s + 7 -1.488269 1 C px 9 1.170653 1 C pz + 3 -0.250527 1 C px 5 0.182830 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257460D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.047831 3 H s 6 -1.462971 1 C s + 8 -0.953877 1 C py 9 -0.640492 1 C pz + 7 -0.271293 1 C px 15 -0.225547 2 F s + 18 0.225147 2 F pz 30 -0.224328 6 Cl s + 4 -0.218866 1 C py 34 0.176188 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.298863D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.663003 6 Cl s 34 -1.600015 6 Cl s + 32 -0.390935 6 Cl py 26 -0.382699 6 Cl s + 36 0.306255 6 Cl py 20 0.277520 3 H s + 33 0.245920 6 Cl pz 31 0.209184 6 Cl px + 6 -0.206685 1 C s 37 -0.190286 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.094993D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762219 6 Cl pz 37 -0.696950 6 Cl pz + 32 0.643615 6 Cl py 36 -0.573908 6 Cl py + 31 0.424351 6 Cl px 35 -0.378449 6 Cl px + 19 0.248598 3 H s 5 0.232752 1 C pz + 9 -0.227894 1 C pz 4 0.221996 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.402617D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007664 6 Cl px 35 -0.979898 6 Cl px + 37 0.704431 6 Cl pz 33 -0.688087 6 Cl pz + 24 -0.330642 5 H s 27 -0.287613 6 Cl px + 22 0.202103 4 H s 29 0.196365 6 Cl pz + 36 -0.196363 6 Cl py 32 0.170475 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.792873D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.170205 6 Cl py 34 0.998624 6 Cl s + 32 -0.884639 6 Cl py 9 -0.699965 1 C pz + 30 -0.703100 6 Cl s 35 -0.520974 6 Cl px + 8 0.504473 1 C py 37 -0.451874 6 Cl pz + 5 0.430728 1 C pz 31 0.385256 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.269856D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.068734 1 C py 37 -0.752624 6 Cl pz + 34 0.705864 6 Cl s 4 -0.551832 1 C py + 33 0.522171 6 Cl pz 35 -0.519183 6 Cl px + 30 -0.504984 6 Cl s 19 -0.455560 3 H s + 7 0.418097 1 C px 22 -0.367045 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048808D+00 + MO Center= -3.2D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.754459 1 C py 4 -0.684973 1 C py + 7 -0.593976 1 C px 3 0.530509 1 C px + 6 0.519892 1 C s 5 0.451633 1 C pz + 32 0.416181 6 Cl py 36 -0.372542 6 Cl py + 30 0.309861 6 Cl s 33 -0.305562 6 Cl pz + + + center of mass + -------------- + x = 0.39643583 y = 0.61946861 z = 1.14316719 + + moments of inertia (a.u.) + ------------------ + 674.245656918122 31.645318396461 -33.955676341011 + 31.645318396461 156.385997235446 -106.213575800441 + -33.955676341011 -106.213575800441 567.440436996381 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.65 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.075129 0.000000 12.246530 + 1 0 1 0 -2.580812 0.000000 22.008651 + 1 0 0 1 -3.504874 0.000000 36.061248 + + 2 2 0 0 -19.449660 0.000000 20.364434 + 2 1 1 0 -1.572947 0.000000 -8.442008 + 2 1 0 1 -2.661019 0.000000 30.633109 + 2 0 2 0 -41.118803 0.000000 275.782021 + 2 0 1 1 -11.181011 0.000000 70.665707 + 2 0 0 2 -26.677959 0.000000 109.555817 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.599284 1.016147 -1.162231 -0.031351 -0.014043 -0.071874 + 2 F 0.481590 4.759693 2.774197 0.001814 0.001467 0.007951 + 3 H -0.166529 2.649922 -0.097992 -0.025147 -0.023334 -0.028594 + 4 H 0.818906 0.936726 -2.553149 0.021269 0.020958 0.041393 + 5 H -2.292409 0.699878 -0.156829 0.046309 0.017661 0.051430 + 6 Cl 0.773409 -1.836000 1.227931 -0.012893 -0.002709 -0.000306 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58933956176804 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58783882 1.00177604 -1.09614181 2.000 + 2 1.08454694 6.07417395 3.34403816 1.720 + 3 -0.26356774 2.74834832 0.09233075 1.300 + 4 0.76571742 0.96214128 -2.66789531 1.300 + 5 -2.63721047 0.67770382 -0.76737863 1.300 + 6 0.98413684 -2.63427602 1.48868409 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.137 angstrom**2 + molecular volume = 71.459 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 495.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 495.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5805728230 2.61D-03 1.02D-03 495.3 + 2 -595.5805733814 4.15D-05 2.32D-05 495.5 + 3 -595.5805733812 6.39D-06 3.68D-06 495.7 + 4 -595.5805733766 1.23D-06 9.45D-07 495.8 + 5 -595.5805733870 2.90D-07 2.43D-07 495.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5805733870 + (electrostatic) solvation energy = 595.5805733870 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580573386991 + One-electron energy = -978.604993635635 + Two-electron energy = 307.381723891297 + Nuclear repulsion energy = 69.311206821600 + COSMO energy = 6.331489535747 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0509 + 2 -25.7713 + 3 -11.3146 + 4 -10.4387 + 5 -7.9019 + 6 -7.9004 + 7 -7.9004 + 8 -1.2085 + 9 -1.0163 + 10 -0.9565 + 11 -0.6693 + 12 -0.5889 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0383 + 20 0.2505 + 21 0.3104 + 22 0.3383 + 23 0.7149 + 24 0.7935 + 25 0.8142 + 26 0.8761 + 27 0.9349 + 28 0.9991 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208464D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840037 2 F s 10 -0.254252 2 F s + 11 0.226371 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016289D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498383 6 Cl s 34 0.452107 6 Cl s + 26 -0.402795 6 Cl s 6 0.309658 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.564762D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.547958 1 C s 34 -0.299962 6 Cl s + 30 -0.287265 6 Cl s 26 0.240467 6 Cl s + 2 0.202917 1 C s 1 -0.184266 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.693235D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346222 1 C px 7 0.283064 1 C px + 21 0.238724 4 H s 5 -0.231021 1 C pz + 23 -0.203483 5 H s 9 -0.187529 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.889462D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295089 1 C py 19 0.253589 3 H s + 8 0.242944 1 C py 5 0.240914 1 C pz + 20 0.199500 3 H s 9 0.194003 1 C pz + 3 0.163921 1 C px 23 -0.150771 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.220036D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442035 6 Cl py 36 0.428855 6 Cl py + 33 -0.217500 6 Cl pz 28 -0.210281 6 Cl py + 37 -0.210962 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.158962D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.478053 6 Cl px 35 0.456634 6 Cl px + 33 -0.329829 6 Cl pz 37 -0.314786 6 Cl pz + 27 -0.223975 6 Cl px 29 0.154534 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.151003D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.397613 6 Cl pz 37 0.380099 6 Cl pz + 32 0.303515 6 Cl py 31 0.291675 6 Cl px + 36 0.288320 6 Cl py 35 0.278892 6 Cl px + 29 -0.186499 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187922D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618818 2 F px 12 0.483513 2 F px + 18 -0.150500 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187245D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461035 2 F py 18 -0.456510 2 F pz + 13 0.360262 2 F py 14 -0.356682 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125232D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432235 2 F py 18 0.429079 2 F pz + 13 0.335752 2 F py 14 0.333135 2 F pz + 20 -0.239117 3 H s 16 0.192220 2 F px + 6 0.176214 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.831105D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496707 1 C py 9 -0.416964 1 C pz + 6 -0.323810 1 C s 36 0.305381 6 Cl py + 4 0.285003 1 C py 7 -0.269982 1 C px + 5 -0.237494 1 C pz 32 0.211149 6 Cl py + 37 -0.209937 6 Cl pz 3 -0.153480 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.505020D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.731943 1 C s 24 -1.211841 5 H s + 22 -1.124211 4 H s 9 -0.394360 1 C pz + 7 -0.274833 1 C px 20 -0.204620 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.103880D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.771340 3 H s 6 -0.945341 1 C s + 8 -0.877699 1 C py 9 -0.534656 1 C pz + 7 -0.378357 1 C px 24 -0.302207 5 H s + 4 -0.235981 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.383142D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.683988 4 H s 24 -1.526642 5 H s + 7 -1.304385 1 C px 9 0.867170 1 C pz + 20 -0.279908 3 H s 3 -0.273859 1 C px + 5 0.179777 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148653D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755479 6 Cl s 34 -1.641837 6 Cl s + 26 -0.412271 6 Cl s 32 -0.251797 6 Cl py + 36 0.218311 6 Cl py 4 -0.169812 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.935240D-01 + MO Center= 2.2D-01, -7.3D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.754090 6 Cl pz 37 -0.679407 6 Cl pz + 32 0.521221 6 Cl py 36 -0.461737 6 Cl py + 9 -0.406158 1 C pz 31 0.372873 6 Cl px + 5 0.338544 1 C pz 35 -0.335954 6 Cl px + 8 -0.321306 1 C py 19 0.280975 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.141501D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.002778 6 Cl px 35 -0.920681 6 Cl px + 33 -0.568140 6 Cl pz 37 0.527421 6 Cl pz + 7 -0.476734 1 C px 27 -0.290894 6 Cl px + 9 0.287580 1 C pz 21 0.208753 4 H s + 24 -0.194922 5 H s 3 0.190230 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.761236D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076713 6 Cl py 32 1.017331 6 Cl py + 9 0.468463 1 C pz 34 -0.403496 6 Cl s + 21 0.378594 4 H s 23 0.351594 5 H s + 30 0.341710 6 Cl s 28 -0.288023 6 Cl py + 35 0.265570 6 Cl px 5 -0.249145 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.348785D-01 + MO Center= 2.8D-02, -4.0D-01, -7.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745243 6 Cl pz 8 0.717422 1 C py + 33 0.692131 6 Cl pz 9 0.527510 1 C pz + 35 -0.504609 6 Cl px 5 -0.470892 1 C pz + 31 0.465746 6 Cl px 7 0.442577 1 C px + 19 -0.409661 3 H s 3 -0.357272 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.990596D-01 + MO Center= -2.3D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.933594 1 C py 4 -0.782337 1 C py + 9 -0.657709 1 C pz 5 0.560365 1 C pz + 7 0.438774 1 C px 21 -0.337987 4 H s + 32 0.329897 6 Cl py 6 0.321047 1 C s + 19 -0.296937 3 H s 24 0.257324 5 H s + + + center of mass + -------------- + x = 0.66404516 y = 0.57581402 z = 1.43593421 + + moments of inertia (a.u.) + ------------------ + 1111.686597484723 0.735179316341 -62.038605944892 + 0.735179316341 207.499849765505 -175.690513566832 + -62.038605944892 -175.690513566832 979.406627034725 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.122530 0.000000 20.829155 + 1 0 1 0 -3.280060 0.000000 20.283723 + 1 0 0 1 -4.896368 0.000000 45.484179 + + 2 2 0 0 -20.170015 0.000000 36.735106 + 2 1 1 0 -5.265929 0.000000 9.909051 + 2 1 0 1 -4.544107 0.000000 61.369746 + 2 0 2 0 -58.244263 0.000000 464.990023 + 2 0 1 1 -17.989133 0.000000 106.721422 + 2 0 0 2 -30.597309 0.000000 153.242608 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587839 1.001776 -1.096142 0.000980 -0.048525 -0.049596 + 2 F 1.084547 6.074174 3.344038 0.004803 0.010247 0.011219 + 3 H -0.263568 2.748348 0.092331 -0.017185 0.028351 -0.001974 + 4 H 0.765717 0.962141 -2.667895 0.024680 0.023371 -0.008192 + 5 H -2.637210 0.677704 -0.767379 -0.026256 0.022158 0.025793 + 6 Cl 0.984137 -2.634276 1.488684 0.012979 -0.035602 0.022749 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58057338699132 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55539438 0.95529997 -1.05459112 2.000 + 2 1.05067490 7.51618294 3.51386813 1.720 + 3 -0.03603893 2.94079257 0.39180282 1.300 + 4 0.75068697 0.97599038 -2.68064719 1.300 + 5 -2.67190706 0.37551021 -1.90703521 1.300 + 6 1.01096976 -3.08596361 1.48457284 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.910 angstrom**2 + molecular volume = 77.181 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 496.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 496.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5180669711 2.61D-03 8.41D-04 496.2 + 2 -595.5180676309 1.45D-04 1.04D-04 496.4 + 3 -595.5180676345 3.94D-05 3.04D-05 496.6 + 4 -595.5180676415 1.12D-05 8.77D-06 496.8 + 5 -595.5180676412 3.20D-06 2.53D-06 496.9 + 6 -595.5180676430 9.20D-07 7.36D-07 497.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5180676430 + (electrostatic) solvation energy = 595.5180676430 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.518067643039 + One-electron energy = -962.775291715385 + Two-electron energy = 299.645959435246 + Nuclear repulsion energy = 61.663910734126 + COSMO energy = 5.947353902974 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0448 + 2 -25.7521 + 3 -11.3533 + 4 -10.4323 + 5 -7.8955 + 6 -7.8942 + 7 -7.8941 + 8 -1.1972 + 9 -1.0009 + 10 -0.9379 + 11 -0.6009 + 12 -0.5872 + 13 -0.4123 + 14 -0.4109 + 15 -0.4105 + 16 -0.3064 + 17 -0.3064 + 18 -0.3047 + 19 0.0098 + 20 0.1938 + 21 0.2675 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8176 + 26 0.8847 + 27 0.9336 + 28 1.0040 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197195D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842724 2 F s 10 -0.254355 2 F s + 11 0.224786 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.000950D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543513 6 Cl s 34 0.507803 6 Cl s + 26 -0.442427 6 Cl s 6 0.201035 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.379236D-01 + MO Center= -1.6D-01, 3.3D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.605956 1 C s 2 0.216678 1 C s + 1 -0.199265 1 C s 34 -0.196515 6 Cl s + 30 -0.184937 6 Cl s 21 0.160766 4 H s + 26 0.155920 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.009353D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.390010 1 C px 7 0.324678 1 C px + 23 -0.226714 5 H s 21 0.197636 4 H s + 24 -0.193604 5 H s 22 0.150869 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.871541D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.329043 1 C pz 9 0.289127 1 C pz + 19 0.229104 3 H s 4 0.217486 1 C py + 20 0.214978 3 H s 8 0.206434 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.123313D-01 + MO Center= 4.4D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423779 6 Cl pz 37 0.416032 6 Cl pz + 32 -0.298601 6 Cl py 36 -0.299625 6 Cl py + 29 -0.200728 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.109487D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.560900 6 Cl px 35 0.541172 6 Cl px + 27 -0.263452 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.105466D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422691 6 Cl py 36 0.411342 6 Cl py + 33 0.369686 6 Cl pz 37 0.353235 6 Cl pz + 28 -0.199467 6 Cl py 29 -0.172824 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.063973D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596510 2 F px 12 0.462065 2 F px + 17 -0.222441 2 F py 13 -0.172354 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.063811D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532773 2 F pz 14 0.412681 2 F pz + 17 -0.293776 2 F py 16 -0.232739 2 F px + 13 -0.227622 2 F py 12 -0.180303 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.047086D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535750 2 F py 13 0.413518 2 F py + 18 0.347529 2 F pz 14 0.268150 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.825510D-03 + MO Center= -1.4D-01, 8.3D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.491668 1 C py 6 -0.414537 1 C s + 9 -0.351012 1 C pz 4 0.304648 1 C py + 36 0.266279 6 Cl py 5 -0.220783 1 C pz + 32 0.204347 6 Cl py 7 -0.169568 1 C px + 37 -0.163691 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.937866D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.231522 1 C s 20 -1.063897 3 H s + 24 -0.773214 5 H s 8 0.479241 1 C py + 7 -0.279980 1 C px 22 -0.231800 4 H s + 4 0.182356 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.675156D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.348538 5 H s 20 -0.897029 3 H s + 7 0.748827 1 C px 9 0.624651 1 C pz + 8 0.580438 1 C py 6 -0.397517 1 C s + 3 0.230284 1 C px 5 0.188828 1 C pz + 4 0.183326 1 C py 22 0.150743 4 H s + + Vector 22 Occ=0.000000D+00 E= 2.962702D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904441 4 H s 6 -1.068077 1 C s + 9 0.819467 1 C pz 7 -0.790302 1 C px + 3 -0.202729 1 C px 5 0.201812 1 C pz + 24 -0.201748 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.116372D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767736 6 Cl s 34 -1.641767 6 Cl s + 26 -0.417759 6 Cl s 32 -0.197193 6 Cl py + 4 -0.183630 1 C py 36 0.183113 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.001871D-01 + MO Center= 2.7D-01, -1.0D+00, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.800914 6 Cl px 35 -0.726258 6 Cl px + 33 -0.648657 6 Cl pz 37 0.589602 6 Cl pz + 7 -0.459819 1 C px 9 0.406607 1 C pz + 3 0.330845 1 C px 21 0.318832 4 H s + 5 -0.275508 1 C pz 27 -0.233353 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.176153D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725132 6 Cl pz 37 -0.674964 6 Cl pz + 32 0.665763 6 Cl py 31 0.635413 6 Cl px + 36 -0.616624 6 Cl py 35 -0.591484 6 Cl px + 9 -0.225210 1 C pz 29 -0.210014 6 Cl pz + 28 -0.192898 6 Cl py 27 -0.184017 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.847351D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965322 6 Cl py 36 -0.939759 6 Cl py + 33 -0.528607 6 Cl pz 37 0.511075 6 Cl pz + 31 -0.390043 6 Cl px 35 0.380526 6 Cl px + 28 -0.276937 6 Cl py 30 0.236584 6 Cl s + 34 -0.236713 6 Cl s 4 -0.211357 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.335991D-01 + MO Center= -1.4D-01, -1.3D-01, -2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870244 1 C px 9 -0.844234 1 C pz + 35 -0.553103 6 Cl px 5 0.532215 1 C pz + 3 -0.524295 1 C px 31 0.515360 6 Cl px + 37 0.466009 6 Cl pz 21 -0.457629 4 H s + 33 -0.448996 6 Cl pz 6 0.243399 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.004002D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.737222 1 C pz 4 0.630082 1 C py + 8 -0.613969 1 C py 7 0.609232 1 C px + 3 -0.514465 1 C px 5 -0.510199 1 C pz + 34 -0.493918 6 Cl s 23 0.416767 5 H s + 30 0.375465 6 Cl s 19 0.313927 3 H s + + + center of mass + -------------- + x = 0.67655884 y = 0.73448034 z = 1.47538486 + + moments of inertia (a.u.) + ------------------ + 1575.722377757943 0.094007021015 -63.880179676848 + 0.094007021015 222.479330018175 -252.512420689084 + -63.880179676848 -252.512420689084 1426.441909421879 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.33 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.46 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.172004 0.000000 21.352935 + 1 0 1 0 -4.358190 0.000000 25.208358 + 1 0 0 1 -5.446581 0.000000 46.339125 + + 2 2 0 0 -20.578519 0.000000 36.864972 + 2 1 1 0 -5.815287 0.000000 14.476655 + 2 1 0 1 -3.603005 0.000000 65.325245 + 2 0 2 0 -80.083530 0.000000 685.548382 + 2 0 1 1 -23.713282 0.000000 151.590248 + 2 0 0 2 -31.601768 0.000000 166.241820 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.555394 0.955300 -1.054591 0.024991 -0.057059 0.011054 + 2 F 1.050675 7.516183 3.513868 0.001193 0.005477 0.003883 + 3 H -0.036039 2.940793 0.391803 0.024922 0.081302 0.036044 + 4 H 0.750687 0.975990 -2.680647 0.000639 0.016448 -0.023682 + 5 H -2.671907 0.375510 -1.907035 -0.065620 -0.010821 -0.049571 + 6 Cl 1.010970 -3.085964 1.484573 0.013875 -0.035348 0.022272 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51806764303888 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64686964 0.91738745 -1.17810049 2.000 + 2 1.59777183 8.65537231 4.16137210 1.720 + 3 0.20379418 3.34821329 0.59396952 1.300 + 4 0.77031507 0.99984442 -2.71668312 1.300 + 5 -3.02246706 -0.03386896 -2.31562840 1.300 + 6 1.54557481 -4.07497431 1.75414016 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 21, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 141 + molecular surface = 142.329 angstrom**2 + molecular volume = 85.653 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 497.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 497.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3741501611 2.93D-03 1.10D-03 497.3 + 2 -595.3741513590 1.41D-04 6.29D-05 497.5 + 3 -595.3741513649 1.94D-05 1.12D-05 497.8 + 4 -595.3741513707 4.24D-06 3.03D-06 498.0 + 5 -595.3741513756 1.17D-06 8.58D-07 498.1 + 6 -595.3741513841 3.41D-07 2.40D-07 498.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3741513841 + (electrostatic) solvation energy = 595.3741513841 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.374151384053 + One-electron energy = -943.130653749915 + Two-electron energy = 290.290245935940 + Nuclear repulsion energy = 51.532032311674 + COSMO energy = 5.934224118249 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9928 + 2 -25.7450 + 3 -11.3987 + 4 -10.3814 + 5 -7.8445 + 6 -7.8441 + 7 -7.8440 + 8 -1.1927 + 9 -0.9560 + 10 -0.9293 + 11 -0.5826 + 12 -0.5344 + 13 -0.3767 + 14 -0.3751 + 15 -0.3731 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0295 + 20 0.0699 + 21 0.1778 + 22 0.2823 + 23 0.7116 + 24 0.8251 + 25 0.8366 + 26 0.8566 + 27 0.9055 + 28 0.9926 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192696D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843330 2 F s 10 -0.254356 2 F s + 11 0.224311 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.559649D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546086 6 Cl s 34 0.544833 6 Cl s + 26 -0.454562 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.293436D-01 + MO Center= -1.3D-01, 3.8D-01, -8.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619448 1 C s 2 0.229472 1 C s + 1 -0.204464 1 C s 21 0.191040 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.826297D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360256 1 C px 7 0.312713 1 C px + 6 -0.233851 1 C s 21 0.218306 4 H s + 24 -0.193228 5 H s 5 -0.183526 1 C pz + 22 0.172732 4 H s 23 -0.168424 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.344281D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.305004 1 C pz 5 0.288098 1 C pz + 8 0.243954 1 C py 20 0.244698 3 H s + 4 0.210376 1 C py 19 0.187712 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.767009D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511338 6 Cl px 31 0.495640 6 Cl px + 27 -0.236013 6 Cl px 36 0.201221 6 Cl py + 32 0.193288 6 Cl py 37 -0.175353 6 Cl pz + 33 -0.168893 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.750550D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546530 6 Cl pz 33 0.529132 6 Cl pz + 29 -0.252088 6 Cl pz 35 0.164566 6 Cl px + 31 0.157646 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.731309D-01 + MO Center= 7.8D-01, -2.1D+00, 8.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.529822 6 Cl py 32 0.507979 6 Cl py + 28 -0.242643 6 Cl py 35 -0.206500 6 Cl px + 31 -0.197460 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016249D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.497656 2 F px 12 0.384406 2 F px + 17 -0.313096 2 F py 18 0.282201 2 F pz + 13 -0.241850 2 F py 14 0.217979 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016232D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.472269 2 F pz 16 -0.398729 2 F px + 14 0.364796 2 F pz 12 -0.307993 2 F px + 17 -0.208100 2 F py 13 -0.160746 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013294D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532765 2 F py 13 0.411301 2 F py + 18 0.350122 2 F pz 14 0.270292 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.949010D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.413055 1 C py 6 0.406429 1 C s + 9 0.338970 1 C pz 20 -0.305941 3 H s + 4 -0.268457 1 C py 24 -0.233263 5 H s + 5 0.230916 1 C pz 7 0.152621 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.988998D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.733678 3 H s 6 -0.611729 1 C s + 24 0.467406 5 H s 8 -0.459205 1 C py + 4 -0.250783 1 C py 7 0.248099 1 C px + 19 0.190175 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.778456D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.034518 5 H s 20 -0.584859 3 H s + 7 0.558955 1 C px 9 0.468793 1 C pz + 8 0.427519 1 C py 6 -0.341870 1 C s + 3 0.250424 1 C px 5 0.200249 1 C pz + 4 0.198110 1 C py 23 0.157199 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.822970D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894134 4 H s 6 -1.184951 1 C s + 7 -0.755820 1 C px 9 0.753290 1 C pz + 3 -0.211727 1 C px 5 0.193209 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.116244D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.721103 6 Cl s 34 -1.579305 6 Cl s + 26 -0.412979 6 Cl s 4 -0.290055 1 C py + 5 0.184772 1 C pz 8 0.159994 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.251143D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.797137 6 Cl py 36 -0.703360 6 Cl py + 33 -0.579956 6 Cl pz 37 0.514689 6 Cl pz + 30 -0.501450 6 Cl s 34 0.483988 6 Cl s + 4 -0.418238 1 C py 8 0.288902 1 C py + 7 -0.260743 1 C px 3 0.241281 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.366292D-01 + MO Center= 3.7D-01, -1.2D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.780501 6 Cl px 35 -0.713078 6 Cl px + 9 0.607160 1 C pz 33 -0.564254 6 Cl pz + 37 0.520671 6 Cl pz 7 -0.508245 1 C px + 5 -0.431474 1 C pz 21 0.337676 4 H s + 3 0.307415 1 C px 27 -0.227516 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.565773D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.724625 6 Cl px 32 0.707586 6 Cl py + 33 0.679341 6 Cl pz 35 -0.674792 6 Cl px + 36 -0.658006 6 Cl py 37 -0.632475 6 Cl pz + 27 -0.210098 6 Cl px 28 -0.205211 6 Cl py + 29 -0.196965 6 Cl pz 9 -0.178446 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.054841D-01 + MO Center= 2.9D-02, -5.2D-01, 3.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.838255 1 C pz 7 -0.735396 1 C px + 33 0.545383 6 Cl pz 5 -0.538494 1 C pz + 31 -0.531076 6 Cl px 37 -0.523744 6 Cl pz + 35 0.513320 6 Cl px 3 0.443613 1 C px + 21 0.445714 4 H s 6 -0.243718 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.925582D-01 + MO Center= -3.7D-01, 6.5D-01, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.935352 3 H s 24 0.895287 5 H s + 7 0.883229 1 C px 8 0.858271 1 C py + 9 0.644379 1 C pz 4 -0.588759 1 C py + 3 -0.570359 1 C px 19 0.481213 3 H s + 5 -0.447978 1 C pz 23 -0.368820 5 H s + + + center of mass + -------------- + x = 1.08094617 y = 0.54061842 z = 1.76530103 + + moments of inertia (a.u.) + ------------------ + 2257.641590064074 3.376107558615 -103.688608293978 + 3.376107558615 317.743219106249 -354.863579565470 + -103.688608293978 -354.863579565470 2072.478963957106 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.36 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.33 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.632283 0.000000 34.725143 + 1 0 1 0 -3.505638 0.000000 18.442301 + 1 0 0 1 -7.057943 0.000000 55.765787 + + 2 2 0 0 -22.714803 0.000000 75.866365 + 2 1 1 0 -7.411236 0.000000 15.389100 + 2 1 0 1 -6.858728 0.000000 115.529661 + 2 0 2 0 -106.091197 0.000000 973.792260 + 2 0 1 1 -29.513909 0.000000 195.512986 + 2 0 0 2 -37.205868 0.000000 229.585117 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.646870 0.917387 -1.178100 0.042338 -0.063188 -0.015105 + 2 F 1.597772 8.655372 4.161372 0.000227 0.000830 0.000557 + 3 H 0.203794 3.348213 0.593970 0.032869 0.084194 0.040420 + 4 H 0.770315 0.999844 -2.716683 0.000422 0.016036 -0.013916 + 5 H -3.022467 -0.033869 -2.315628 -0.080403 -0.024643 -0.056242 + 6 Cl 1.545575 -4.074974 1.754140 0.004547 -0.013229 0.044286 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37415138405254 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61999404 0.84404553 -1.23676588 2.000 + 2 1.93774210 9.87196060 4.93642575 1.720 + 3 0.35311786 3.73519567 0.91487552 1.300 + 4 0.76754673 0.98047580 -2.72898441 1.300 + 5 -3.33112302 -0.06589690 -2.80147740 1.300 + 6 2.00739519 -4.99023555 2.45972932 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.963 angstrom**2 + molecular volume = 91.762 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 498.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 498.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2646402571 1.44D-02 6.57D-03 498.5 + 2 -595.2646857279 2.58D-03 1.29D-03 498.6 + 3 -595.2646875707 6.26D-04 2.92D-04 498.9 + 4 -595.2646877015 1.92D-04 1.27D-04 499.1 + 5 -595.2646877178 7.42D-05 5.61D-05 499.4 + 6 -595.2646877196 3.25D-05 2.54D-05 499.6 + 7 -595.2646877210 1.48D-05 1.16D-05 499.9 + 8 -595.2646877402 6.82D-06 5.33D-06 500.0 + 9 -595.2646877162 3.15D-06 2.45D-06 500.2 + 10 -595.2646877446 1.45D-06 1.15D-06 500.4 + 11 -595.2646877426 6.76D-07 5.36D-07 500.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2646877426 + (electrostatic) solvation energy = 595.2646877426 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.264687742637 + One-electron energy = -929.048277289573 + Two-electron energy = 283.472538395742 + Nuclear repulsion energy = 44.286015572761 + COSMO energy = 6.025035578433 + + Time for solution = 2.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9804 + 2 -25.7455 + 3 -11.3857 + 4 -10.3698 + 5 -7.8327 + 6 -7.8327 + 7 -7.8327 + 8 -1.1936 + 9 -0.9478 + 10 -0.9091 + 11 -0.5431 + 12 -0.4623 + 13 -0.3700 + 14 -0.3699 + 15 -0.3691 + 16 -0.3024 + 17 -0.3024 + 18 -0.3024 + 19 -0.0548 + 20 0.0377 + 21 0.1108 + 22 0.3042 + 23 0.7237 + 24 0.8325 + 25 0.8597 + 26 0.8647 + 27 0.8905 + 28 0.9763 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193559D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.478223D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564236 6 Cl s 30 0.554952 6 Cl s + 26 -0.465188 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.091259D-01 + MO Center= -9.8D-02, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.616913 1 C s 2 0.238577 1 C s + 21 0.219073 4 H s 1 -0.207048 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.431338D-01 + MO Center= -5.7D-01, 4.3D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.354549 1 C s 3 0.327074 1 C px + 7 0.284758 1 C px 5 -0.236933 1 C pz + 21 0.218984 4 H s 24 -0.191183 5 H s + 9 -0.183325 1 C pz 22 0.176939 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.623448D-01 + MO Center= -4.2D-01, 7.5D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.303885 1 C pz 20 0.269580 3 H s + 5 0.257741 1 C pz 8 0.225759 1 C py + 24 -0.219307 5 H s 7 0.190791 1 C px + 4 0.177777 1 C py 19 0.157625 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.699808D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.435390 6 Cl pz 33 0.413505 6 Cl pz + 35 -0.385942 6 Cl px 31 -0.367047 6 Cl px + 29 -0.197789 6 Cl pz 27 0.175513 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.698555D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.349754 6 Cl py 35 0.342661 6 Cl px + 32 0.332647 6 Cl py 31 0.325841 6 Cl px + 37 0.314172 6 Cl pz 33 0.298756 6 Cl pz + 28 -0.159063 6 Cl py 27 -0.155815 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.690738D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.464113 6 Cl py 32 0.439762 6 Cl py + 35 -0.268351 6 Cl px 31 -0.254642 6 Cl px + 37 -0.224230 6 Cl pz 33 -0.211934 6 Cl pz + 28 -0.210465 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.024456D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.407160 2 F pz 16 0.403444 2 F px + 14 0.314384 2 F pz 12 0.311516 2 F px + 17 -0.311312 2 F py 13 -0.240380 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.024453D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.502270 2 F px 18 -0.392980 2 F pz + 12 0.387824 2 F px 14 -0.303437 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.024286D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.556583 2 F py 13 0.429741 2 F py + 18 0.324416 2 F pz 14 0.250481 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.478394D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.528245 3 H s 6 -0.444957 1 C s + 24 0.361909 5 H s 9 -0.253561 1 C pz + 8 0.232989 1 C py 19 0.204106 3 H s + 5 -0.199433 1 C pz + + Vector 20 Occ=0.000000D+00 E= 3.770877D-02 + MO Center= -2.8D-01, 7.7D-01, -4.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.597994 1 C py 20 -0.462372 3 H s + 4 0.358246 1 C py 7 -0.244107 1 C px + 24 -0.214561 5 H s 6 0.213476 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.107914D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.825191 5 H s 7 0.476694 1 C px + 9 0.399166 1 C pz 20 -0.395726 3 H s + 3 0.268757 1 C px 8 0.263100 1 C py + 6 -0.247420 1 C s 5 0.215286 1 C pz + 23 0.188498 5 H s 4 0.157511 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.041548D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.982454 4 H s 6 -1.288227 1 C s + 9 0.783560 1 C pz 7 -0.744804 1 C px + 3 -0.201892 1 C px 5 0.192637 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.236679D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.816534 6 Cl s 34 -1.673621 6 Cl s + 26 -0.434176 6 Cl s 4 -0.169176 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.324649D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.826557 6 Cl py 36 -0.750579 6 Cl py + 33 -0.512794 6 Cl pz 37 0.465585 6 Cl pz + 4 -0.433499 1 C py 31 -0.377432 6 Cl px + 35 0.342770 6 Cl px 8 0.329575 1 C py + 5 0.309019 1 C pz 30 -0.303129 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.597017D-01 + MO Center= 7.9D-01, -2.1D+00, 9.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.835439 6 Cl px 35 -0.774096 6 Cl px + 33 -0.753694 6 Cl pz 37 0.698513 6 Cl pz + 7 -0.425269 1 C px 9 0.405088 1 C pz + 3 0.266132 1 C px 21 0.257918 4 H s + 27 -0.242640 6 Cl px 5 -0.238851 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.647079D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756218 6 Cl py 33 0.714821 6 Cl pz + 36 -0.702734 6 Cl py 31 0.682163 6 Cl px + 37 -0.664241 6 Cl pz 35 -0.633895 6 Cl px + 28 -0.219434 6 Cl py 29 -0.207425 6 Cl pz + 27 -0.197948 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.904730D-01 + MO Center= -1.2D-01, -1.6D-01, -2.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.895278 1 C px 9 -0.878439 1 C pz + 3 -0.543914 1 C px 21 -0.538839 4 H s + 5 0.518235 1 C pz 31 0.442344 6 Cl px + 35 -0.417048 6 Cl px 6 0.354815 1 C s + 33 -0.305412 6 Cl pz 37 0.287449 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.763061D-01 + MO Center= 4.8D-02, -4.1D-01, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.769560 1 C py 8 -0.714821 1 C py + 32 0.522611 6 Cl py 36 -0.517575 6 Cl py + 3 -0.374179 1 C px 7 0.374130 1 C px + 5 -0.344501 1 C pz 33 -0.344312 6 Cl pz + 37 0.340875 6 Cl pz 9 0.325779 1 C pz + + + center of mass + -------------- + x = 1.41095223 y = 0.40387114 z = 2.32357614 + + moments of inertia (a.u.) + ------------------ + 3071.302712343727 30.154276806754 -145.031604620469 + 30.154276806754 428.079519218942 -420.268294050425 + -145.031604620469 -420.268294050425 2826.057790908184 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.495065 0.000000 45.634975 + 1 0 1 0 -3.175428 0.000000 13.727689 + 1 0 0 1 -8.714634 0.000000 74.207049 + + 2 2 0 0 -25.243781 0.000000 116.413959 + 2 1 1 0 -8.209770 0.000000 1.019666 + 2 1 0 1 -11.234218 0.000000 182.190936 + 2 0 2 0 -136.103421 0.000000 1319.633959 + 2 0 1 1 -35.752282 0.000000 224.583941 + 2 0 0 2 -46.395431 0.000000 347.479422 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619994 0.844046 -1.236766 0.136711 -0.056701 -0.060620 + 2 F 1.937742 9.871961 4.936426 0.000039 0.000112 0.000104 + 3 H 0.353118 3.735196 0.914876 0.023524 0.069243 0.035322 + 4 H 0.767547 0.980476 -2.728984 -0.085556 0.006015 0.080517 + 5 H -3.331123 -0.065897 -2.801477 -0.075577 -0.016862 -0.056681 + 6 Cl 2.007395 -4.990236 2.459729 0.000859 -0.001807 0.001359 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26468774263685 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60194613 0.80390046 -1.25460393 2.000 + 2 2.33824597 11.10902238 5.74403756 1.720 + 3 0.49226903 4.16716269 1.19619810 1.300 + 4 0.71014471 1.02843395 -2.82484949 1.300 + 5 -3.66903927 -0.18279675 -3.34163103 1.300 + 6 2.39483259 -5.90721555 3.12527072 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.529 angstrom**2 + molecular volume = 96.629 angstrom**3 + G(cav/disp) = 1.668 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 500.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 500.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1679497319 1.06D-03 3.23D-04 500.7 + 2 -595.1679499810 3.15D-05 1.65D-05 501.0 + 3 -595.1679499820 8.49D-06 6.67D-06 501.2 + 4 -595.1679499660 3.81D-06 2.22D-06 501.5 + 5 -595.1679499879 1.65D-06 1.42D-06 501.6 + 6 -595.1679499906 6.40D-07 4.71D-07 501.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1679499906 + (electrostatic) solvation energy = 595.1679499906 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.167949990573 + One-electron energy = -918.400763933886 + Two-electron energy = 278.309202104804 + Nuclear repulsion energy = 38.824000498631 + COSMO energy = 6.099611339879 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3639 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8893 + 11 -0.5089 + 12 -0.3984 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0880 + 20 0.0378 + 21 0.0578 + 22 0.3026 + 23 0.7296 + 24 0.8595 + 25 0.8666 + 26 0.8668 + 27 0.9034 + 28 0.9491 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192985D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461846D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565236 6 Cl s 30 0.554648 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892617D-01 + MO Center= -6.4D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602421 1 C s 2 0.240325 1 C s + 21 0.227787 4 H s 1 -0.205229 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.089157D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.455985 1 C s 5 0.296412 1 C pz + 3 -0.276990 1 C px 9 0.246006 1 C pz + 7 -0.239151 1 C px 21 -0.218354 4 H s + 22 -0.201417 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.983708D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.333823 5 H s 9 -0.279037 1 C pz + 20 -0.259724 3 H s 7 -0.243717 1 C px + 5 -0.210829 1 C pz 8 -0.210363 1 C py + 3 -0.179636 1 C px 23 0.166751 5 H s + 4 -0.152400 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683089D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.481018 6 Cl px 31 0.456125 6 Cl px + 37 -0.323350 6 Cl pz 33 -0.306647 6 Cl pz + 27 -0.218251 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682986D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.426223 6 Cl pz 33 0.404131 6 Cl pz + 35 0.316016 6 Cl px 31 0.299642 6 Cl px + 36 0.240541 6 Cl py 32 0.228222 6 Cl py + 29 -0.193376 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682780D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.527216 6 Cl py 32 0.499616 6 Cl py + 28 -0.239095 6 Cl py 37 -0.230668 6 Cl pz + 33 -0.218490 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018766D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495110 2 F py 18 0.384784 2 F pz + 13 0.382280 2 F py 14 0.297096 2 F pz + 16 0.179672 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018692D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523737 2 F pz 14 0.404389 2 F pz + 17 -0.336094 2 F py 13 -0.259506 2 F py + 16 -0.195479 2 F px 12 -0.150934 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018690D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.595800 2 F px 12 0.460031 2 F px + 17 -0.259577 2 F py 13 -0.200425 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.797607D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597240 3 H s 24 0.395252 5 H s + 6 -0.328889 1 C s 19 0.251721 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.779929D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.654988 1 C py 4 0.397321 1 C py + 20 -0.317536 3 H s 7 -0.198796 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.779466D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.660411 5 H s 7 0.456488 1 C px + 9 0.364298 1 C pz 3 0.292248 1 C px + 20 -0.288807 3 H s 5 0.226301 1 C pz + 23 0.194758 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.025816D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.957421 4 H s 6 -1.269926 1 C s + 9 0.813411 1 C pz 7 -0.680836 1 C px + 5 0.212413 1 C pz 3 -0.191175 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296419D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858438 6 Cl s 34 -1.713890 6 Cl s + 26 -0.443690 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595474D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932273 6 Cl py 36 -0.862795 6 Cl py + 33 -0.579446 6 Cl pz 37 0.536252 6 Cl pz + 31 -0.446177 6 Cl px 35 0.412935 6 Cl px + 28 -0.270877 6 Cl py 4 -0.258062 1 C py + 9 -0.209785 1 C pz 8 0.207536 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665931D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942712 6 Cl px 35 -0.875745 6 Cl px + 33 -0.811474 6 Cl pz 37 0.753827 6 Cl pz + 27 -0.273585 6 Cl px 29 0.235499 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668022D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769215 6 Cl py 33 0.726794 6 Cl pz + 36 -0.714647 6 Cl py 37 -0.675234 6 Cl pz + 31 0.662259 6 Cl px 35 -0.615277 6 Cl px + 28 -0.223227 6 Cl py 29 -0.210917 6 Cl pz + 27 -0.192189 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033653D-01 + MO Center= -3.6D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984350 1 C pz 7 0.926665 1 C px + 21 -0.594243 4 H s 3 -0.589633 1 C px + 5 0.578481 1 C pz 6 0.399921 1 C s + 22 -0.271282 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.490770D-01 + MO Center= -1.6D-01, 8.2D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.899808 1 C py 8 -0.777023 1 C py + 3 -0.447224 1 C px 7 0.429681 1 C px + 5 -0.306119 1 C pz 32 0.276130 6 Cl py + 36 -0.266694 6 Cl py 9 0.249868 1 C pz + 33 -0.189988 6 Cl pz 37 0.183475 6 Cl pz + + + center of mass + -------------- + x = 1.71701621 y = 0.27806559 z = 2.87502739 + + moments of inertia (a.u.) + ------------------ + 4023.614684977630 36.468310764511 -196.311476222536 + 36.468310764511 557.447656572353 -502.171685577970 + -196.311476222536 -502.171685577970 3705.565020122087 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105417 0.000000 55.678065 + 1 0 1 0 -2.801902 0.000000 9.394740 + 1 0 0 1 -9.984879 0.000000 92.328034 + + 2 2 0 0 -28.578147 0.000000 163.087860 + 2 1 1 0 -10.269560 0.000000 -6.165867 + 2 1 0 1 -16.907028 0.000000 263.489856 + 2 0 2 0 -168.712380 0.000000 1726.245601 + 2 0 1 1 -43.094975 0.000000 257.086724 + 2 0 0 2 -57.826153 0.000000 493.011446 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.601946 0.803900 -1.254604 0.055001 -0.045142 0.025747 + 2 F 2.338246 11.109022 5.744038 0.000027 0.000061 0.000067 + 3 H 0.492269 4.167163 1.196198 0.013938 0.049187 0.024548 + 4 H 0.710145 1.028434 -2.824849 -0.007186 0.009379 -0.001311 + 5 H -3.669039 -0.182797 -3.341631 -0.061809 -0.013188 -0.049370 + 6 Cl 2.394833 -5.907216 3.125271 0.000029 -0.000297 0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16794999057299 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58059294 0.75764085 -1.26768546 2.000 + 2 2.69869723 12.55043625 6.47706355 1.720 + 3 0.62154438 4.69098226 1.47057188 1.300 + 4 0.65245756 1.06695323 -2.93298101 1.300 + 5 -3.99512357 -0.34702729 -3.85868718 1.300 + 6 2.63135578 -6.82337175 3.47583088 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.107 angstrom**2 + molecular volume = 100.147 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 502.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 502.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0969871658 7.41D-04 3.20D-04 502.0 + 2 -595.0969872768 3.89D-05 3.04D-05 502.3 + 3 -595.0969872755 2.24D-05 2.06D-05 502.6 + 4 -595.0969872864 1.55D-05 1.09D-05 502.9 + 5 -595.0969872858 5.86D-06 5.29D-06 503.2 + 6 -595.0969872849 4.54D-06 3.32D-06 503.4 + 7 -595.0969872787 2.26D-06 1.79D-06 503.6 + 8 -595.0969872730 1.80D-06 1.05D-06 503.8 + 9 -595.0969872606 9.96D-07 7.51D-07 503.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0969872606 + (electrostatic) solvation energy = 595.0969872606 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.096987260612 + One-electron energy = -910.234255605017 + Two-electron energy = 274.307039458466 + Nuclear repulsion energy = 34.754899539693 + COSMO energy = 6.075329346247 + + Time for solution = 2.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3554 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3448 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1105 + 20 0.0195 + 21 0.0377 + 22 0.2965 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9176 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193407D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462678D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782112D-01 + MO Center= -5.7D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599334 1 C s 2 0.246180 1 C s + 21 0.227360 4 H s 1 -0.205753 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984247D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500854 1 C s 5 0.341334 1 C pz + 9 0.290321 1 C pz 3 -0.236618 1 C px + 21 -0.217659 4 H s 22 -0.213889 4 H s + 7 -0.198325 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684251D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493860 6 Cl py 32 0.468069 6 Cl py + 37 -0.298822 6 Cl pz 33 -0.283216 6 Cl pz + 28 -0.223991 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684070D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402434 6 Cl px 37 -0.386124 6 Cl pz + 31 0.381491 6 Cl px 33 -0.366035 6 Cl pz + 27 -0.182552 6 Cl px 29 0.175156 6 Cl pz + 36 -0.168741 6 Cl py 32 -0.159955 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684047D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413793 6 Cl px 31 0.392264 6 Cl px + 37 0.318026 6 Cl pz 33 0.301478 6 Cl pz + 36 0.259130 6 Cl py 32 0.245657 6 Cl py + 27 -0.187707 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.447785D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.487094 5 H s 7 -0.268407 1 C px + 9 -0.250843 1 C pz 20 -0.192541 3 H s + 23 0.190464 5 H s 3 -0.187540 1 C px + 5 -0.175783 1 C pz 8 -0.169590 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022990D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514854 2 F py 13 0.397524 2 F py + 18 0.368907 2 F pz 14 0.284837 2 F pz + 16 0.155915 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022906D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485603 2 F pz 14 0.374945 2 F pz + 16 -0.365120 2 F px 12 -0.281917 2 F px + 17 -0.237378 2 F py 13 -0.183285 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022905D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517542 2 F px 12 0.399605 2 F px + 17 -0.322571 2 F py 13 -0.249064 2 F py + 18 0.231452 2 F pz 14 0.178709 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.104613D-01 + MO Center= -8.7D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657779 3 H s 24 0.320703 5 H s + 19 0.304584 3 H s 6 -0.175876 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.952426D-02 + MO Center= -9.0D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551480 5 H s 7 0.371761 1 C px + 9 0.303486 1 C pz 8 0.291600 1 C py + 20 -0.262235 3 H s 3 0.259011 1 C px + 5 0.206354 1 C pz 4 0.197884 1 C py + 23 0.173601 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.773388D-02 + MO Center= -3.2D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603760 1 C py 4 0.361752 1 C py + 7 -0.331738 1 C px 3 -0.204265 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.965027D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.895008 4 H s 6 -1.212744 1 C s + 9 0.824264 1 C pz 7 -0.615062 1 C px + 5 0.230745 1 C pz 3 -0.179400 1 C px + 8 -0.159883 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299747D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861674 6 Cl s 34 -1.716972 6 Cl s + 26 -0.444432 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657940D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993405 6 Cl py 36 -0.922461 6 Cl py + 33 -0.599734 6 Cl pz 37 0.556903 6 Cl pz + 31 -0.437807 6 Cl px 35 0.406543 6 Cl px + 28 -0.288335 6 Cl py 29 0.174072 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.667008D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914569 6 Cl px 35 -0.849631 6 Cl px + 33 -0.843428 6 Cl pz 37 0.783540 6 Cl pz + 27 -0.265416 6 Cl px 29 0.244770 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667139D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740230 6 Cl py 31 0.726610 6 Cl px + 33 0.695198 6 Cl pz 36 -0.687674 6 Cl py + 35 -0.675022 6 Cl px 37 -0.645841 6 Cl pz + 28 -0.214821 6 Cl py 27 -0.210868 6 Cl px + 29 -0.201752 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175648D-01 + MO Center= -4.3D-01, 3.8D-01, -4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073634 1 C pz 7 -0.803267 1 C px + 5 -0.696362 1 C pz 21 0.539812 4 H s + 3 0.524795 1 C px 6 -0.338580 1 C s + 22 0.270220 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228334D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847224 1 C py 8 -0.713731 1 C py + 19 0.681746 3 H s 20 -0.470253 3 H s + 5 0.206318 1 C pz 7 -0.204521 1 C px + 21 0.187998 4 H s + + + center of mass + -------------- + x = 1.93615715 y = 0.20840024 z = 3.24717117 + + moments of inertia (a.u.) + ------------------ + 5185.128613032651 12.462036012703 -241.529553731066 + 12.462036012703 680.006897730501 -661.963099543698 + -241.529553731066 -661.963099543698 4790.749098079625 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.627941 0.000000 62.816644 + 1 0 1 0 -1.844349 0.000000 6.913360 + 1 0 0 1 -9.896167 0.000000 104.455488 + + 2 2 0 0 -34.745447 0.000000 202.050826 + 2 1 1 0 -13.474139 0.000000 1.957157 + 2 1 0 1 -25.117226 0.000000 331.633579 + 2 0 2 0 -206.953106 0.000000 2235.822136 + 2 0 1 1 -52.872095 0.000000 327.768133 + 2 0 0 2 -70.820714 0.000000 618.251559 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.580593 0.757641 -1.267685 0.045616 -0.009395 0.039682 + 2 F 2.698697 12.550436 6.477064 0.000025 0.000067 0.000062 + 3 H 0.621544 4.690982 1.470572 0.003821 0.016922 0.007820 + 4 H 0.652458 1.066953 -2.932981 0.002455 0.005563 -0.006560 + 5 H -3.995124 -0.347027 -3.858687 -0.051936 -0.013058 -0.041081 + 6 Cl 2.631356 -6.823372 3.475831 0.000018 -0.000099 0.000077 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09698726061151 + neb: sum0a,sum0b,sum0,sum0_old= 0.20884579607414477 0.22913107161066215 0.22913107161066215 0.20884579607414477 2 F 1.2500000000000002E-002 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.20884579607414477 0.22913107161066215 0.20884579607414477 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47766085 1.02123149 -0.72581944 2.000 + 2 -0.01106256 4.41413129 1.56375088 1.720 + 3 0.25516333 2.12797276 0.57733560 1.300 + 4 0.50341541 0.98715756 -2.34858315 1.300 + 5 -2.27123471 0.77923833 -0.26054248 1.300 + 6 0.66838522 -1.53630383 0.74093344 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.185 angstrom**2 + molecular volume = 55.829 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 504.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 504.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5276969744 4.41D-03 1.08D-03 504.6 + 2 -595.5276977881 7.41D-05 5.63D-05 504.7 + 3 -595.5276977887 1.24D-05 9.67D-06 504.9 + 4 -595.5276977923 2.11D-06 1.64D-06 505.1 + 5 -595.5276977874 3.66D-07 2.71D-07 505.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5276977874 + (electrostatic) solvation energy = 595.5276977874 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.527697787358 + One-electron energy = -1044.050484696568 + Two-electron energy = 339.889689336937 + Nuclear repulsion energy = 101.705034880132 + COSMO energy = 6.928062692140 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0520 + 2 -25.8302 + 3 -11.1081 + 4 -10.4536 + 5 -7.9180 + 6 -7.9131 + 7 -7.9129 + 8 -1.2809 + 9 -1.1574 + 10 -0.8700 + 11 -0.6530 + 12 -0.6174 + 13 -0.5005 + 14 -0.4243 + 15 -0.4151 + 16 -0.3707 + 17 -0.3679 + 18 -0.2902 + 19 0.2860 + 20 0.3338 + 21 0.3847 + 22 0.5073 + 23 0.7643 + 24 0.8286 + 25 0.8356 + 26 0.8900 + 27 0.9410 + 28 1.0242 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280871D+00 + MO Center= -2.3D-03, 2.2D+00, 7.8D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792564 2 F s 10 -0.245632 2 F s + 11 0.224692 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.157437D+00 + MO Center= 1.2D-01, -2.2D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.459099 6 Cl s 6 0.415452 1 C s + 26 -0.365624 6 Cl s 34 0.300874 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.700337D-01 + MO Center= -5.4D-03, 3.6D-02, -2.2D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573802 1 C s 34 -0.458753 6 Cl s + 30 -0.357956 6 Cl s 26 0.291292 6 Cl s + 1 -0.169864 1 C s 2 0.159732 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.530475D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.269331 1 C px 5 -0.249119 1 C pz + 21 0.226455 4 H s 7 0.224108 1 C px + 9 -0.213330 1 C pz 23 -0.187797 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.174063D-01 + MO Center= -1.5D-01, 6.3D-01, -1.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.207278 3 H s 5 0.205893 1 C pz + 3 0.202655 1 C px 4 0.185049 1 C py + 9 0.175793 1 C pz 7 0.174632 1 C px + 8 0.155677 1 C py 17 -0.153699 2 F py + 15 -0.152241 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.005326D-01 + MO Center= 1.2D-01, -1.7D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408977 6 Cl py 36 0.261269 6 Cl py + 34 -0.216268 6 Cl s 33 -0.214794 6 Cl pz + 4 -0.210540 1 C py 8 -0.191432 1 C py + 28 -0.190124 6 Cl py 31 -0.154542 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.243417D-01 + MO Center= 2.6D-01, -1.5D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445811 6 Cl pz 37 0.410875 6 Cl pz + 32 0.250228 6 Cl py 36 0.247025 6 Cl py + 17 0.214184 2 F py 29 -0.206224 6 Cl pz + 13 0.180076 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.151389D-01 + MO Center= 2.5D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512794 6 Cl px 35 0.486998 6 Cl px + 27 -0.237048 6 Cl px 33 -0.233019 6 Cl pz + 37 -0.224210 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.706712D-01 + MO Center= -6.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.427172 2 F pz 16 0.391248 2 F px + 14 -0.338587 2 F pz 12 0.310647 2 F px + 17 0.268723 2 F py 13 0.213943 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.679020D-01 + MO Center= -1.8D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.490898 2 F px 12 0.392968 2 F px + 18 0.349462 2 F pz 20 0.277329 3 H s + 14 0.273299 2 F pz 6 -0.169388 1 C s + 17 -0.160031 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.901661D-01 + MO Center= 3.2D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447199 2 F py 6 0.360308 1 C s + 13 0.350009 2 F py 18 0.271654 2 F pz + 36 -0.247152 6 Cl py 9 0.244758 1 C pz + 32 -0.224975 6 Cl py 4 0.218854 1 C py + 8 0.213922 1 C py 14 0.212454 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.859731D-01 + MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.829155 1 C s 34 -1.074615 6 Cl s + 8 -1.044213 1 C py 36 -0.975206 6 Cl py + 37 0.607193 6 Cl pz 24 -0.508902 5 H s + 35 0.462484 6 Cl px 22 -0.419189 4 H s + 9 0.392014 1 C pz 4 -0.282978 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.337896D-01 + MO Center= -4.1D-01, 4.6D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.787692 1 C s 24 -1.344544 5 H s + 22 -1.302501 4 H s 9 -0.615046 1 C pz + 7 -0.501177 1 C px 8 0.263005 1 C py + 36 0.262170 6 Cl py 30 0.258670 6 Cl s + 20 -0.172080 3 H s 5 -0.150502 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.847196D-01 + MO Center= -4.9D-01, 4.0D-01, -7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.970227 4 H s 24 -1.937645 5 H s + 7 -1.488029 1 C px 9 1.204868 1 C pz + 3 -0.207512 1 C px 20 -0.184936 3 H s + 5 0.160077 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.072520D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.709763 3 H s 6 -1.622676 1 C s + 9 -1.203362 1 C pz 8 -0.830185 1 C py + 7 -0.780892 1 C px 34 0.593040 6 Cl s + 15 -0.554609 2 F s 30 -0.499897 6 Cl s + 24 -0.408772 5 H s 17 0.333431 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.642939D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.466924 6 Cl s 30 1.365111 6 Cl s + 32 -0.751941 6 Cl py 36 0.561704 6 Cl py + 20 0.424031 3 H s 8 -0.399302 1 C py + 6 -0.368179 1 C s 26 -0.304232 6 Cl s + 31 0.233202 6 Cl px 33 0.223762 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.285661D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.015469 6 Cl pz 33 0.963808 6 Cl pz + 35 -0.675464 6 Cl px 31 0.632120 6 Cl px + 34 0.443422 6 Cl s 32 0.318216 6 Cl py + 29 -0.273721 6 Cl pz 30 -0.260834 6 Cl s + 6 -0.222248 1 C s 9 -0.208252 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356308D-01 + MO Center= 3.8D-01, -8.4D-01, 4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.024374 6 Cl px 31 1.006976 6 Cl px + 37 0.734678 6 Cl pz 33 -0.706754 6 Cl pz + 27 -0.286021 6 Cl px 24 -0.253340 5 H s + 22 0.246348 4 H s 29 0.200338 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.899954D-01 + MO Center= -3.0D-01, 6.7D-02, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.429661 6 Cl s 30 -1.048432 6 Cl s + 36 0.804094 6 Cl py 8 0.673528 1 C py + 20 -0.560794 3 H s 9 0.542797 1 C pz + 37 -0.543522 6 Cl pz 35 -0.531617 6 Cl px + 7 0.518618 1 C px 32 -0.473785 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.410059D-01 + MO Center= 3.0D-01, 2.2D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.522741 6 Cl s 20 1.441906 3 H s + 36 -1.345372 6 Cl py 30 0.973649 6 Cl s + 7 0.750325 1 C px 32 0.724996 6 Cl py + 3 -0.395086 1 C px 15 -0.378437 2 F s + 19 -0.338215 3 H s 24 0.272829 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.024178D+00 + MO Center= -3.7D-02, 6.7D-01, -3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.216942 1 C pz 7 -1.002705 1 C px + 8 -0.935160 1 C py 34 -0.707952 6 Cl s + 4 0.579541 1 C py 5 -0.581935 1 C pz + 21 0.573815 4 H s 22 0.532217 4 H s + 36 -0.500076 6 Cl py 24 -0.450084 5 H s + + + center of mass + -------------- + x = 0.23055372 y = 0.67136957 z = 0.65024441 + + moments of inertia (a.u.) + ------------------ + 489.054928813072 54.103324986193 -10.359732860919 + 54.103324986193 68.983874579580 -51.017422375370 + -10.359732860919 -51.017422375370 460.500819692009 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.75 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.86 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.353156 0.000000 6.884364 + 1 0 1 0 -2.562460 0.000000 23.631774 + 1 0 0 1 -1.621524 0.000000 20.282920 + + 2 2 0 0 -19.373557 0.000000 14.441663 + 2 1 1 0 0.684620 0.000000 -21.552528 + 2 1 0 1 -0.799275 0.000000 9.900129 + 2 0 2 0 -36.921436 0.000000 227.852339 + 2 0 1 1 -4.956328 0.000000 37.032064 + 2 0 0 2 -21.756142 0.000000 40.418476 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477661 1.021231 -0.725819 -0.003175 0.027013 0.045037 + 2 F -0.011063 4.414131 1.563751 -0.005166 -0.075697 -0.049865 + 3 H 0.255163 2.127973 0.577336 -0.016163 -0.092575 -0.020592 + 4 H 0.503415 0.987158 -2.348583 0.001011 -0.017058 0.074113 + 5 H -2.271235 0.779238 -0.260542 0.090663 -0.017178 0.024000 + 6 Cl 0.668385 -1.536304 0.740933 -0.067170 0.175494 -0.072694 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.52769778735842 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59959318 1.01597616 -1.16284248 2.000 + 2 0.48121878 4.75934899 2.77341434 1.720 + 3 -0.16654639 2.64926229 -0.09790576 1.300 + 4 0.81895650 0.93701936 -2.55247416 1.300 + 5 -2.29177723 0.70015473 -0.15619927 1.300 + 6 0.77315474 -1.83574924 1.22756884 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.728 angstrom**2 + molecular volume = 65.217 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 505.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 505.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5891721896 1.31D-03 3.20D-04 505.4 + 2 -595.5891723300 1.88D-05 1.00D-05 505.7 + 3 -595.5891723302 3.15D-06 2.48D-06 505.8 + 4 -595.5891723324 7.29D-07 6.04D-07 505.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5891723324 + (electrostatic) solvation energy = 595.5891723324 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589172332393 + One-electron energy = -1010.076557377828 + Two-electron energy = 322.966743782651 + Nuclear repulsion energy = 84.638258098593 + COSMO energy = 6.882383164190 + + Time for solution = 0.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0592 + 2 -25.8081 + 3 -11.2333 + 4 -10.4506 + 5 -7.9141 + 6 -7.9116 + 7 -7.9115 + 8 -1.2349 + 9 -1.0662 + 10 -0.9319 + 11 -0.6827 + 12 -0.5598 + 13 -0.4458 + 14 -0.4261 + 15 -0.4170 + 16 -0.3454 + 17 -0.3449 + 18 -0.3284 + 19 0.1222 + 20 0.2545 + 21 0.3812 + 22 0.4257 + 23 0.7299 + 24 0.8095 + 25 0.8403 + 26 0.8793 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234893D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828513 2 F s 10 -0.253188 2 F s + 11 0.229354 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066178D+00 + MO Center= 1.6D-01, -4.4D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.472667 6 Cl s 34 0.397150 6 Cl s + 26 -0.379695 6 Cl s 6 0.358388 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.319415D-01 + MO Center= -6.1D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540817 1 C s 34 -0.366007 6 Cl s + 30 -0.330375 6 Cl s 26 0.274967 6 Cl s + 2 0.182638 1 C s 1 -0.176185 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.827052D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309209 1 C px 7 0.277614 1 C px + 5 -0.254434 1 C pz 21 0.235236 4 H s + 9 -0.230923 1 C pz 23 -0.203507 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.597623D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316276 1 C py 8 0.273624 1 C py + 19 0.237027 3 H s 20 0.178336 3 H s + 5 0.172635 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.458310D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465881 6 Cl py 36 0.416305 6 Cl py + 28 -0.220163 6 Cl py 33 -0.207315 6 Cl pz + 37 -0.176697 6 Cl pz 9 0.163343 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261176D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.394821 6 Cl pz 31 0.389608 6 Cl px + 37 -0.370692 6 Cl pz 35 0.368324 6 Cl px + 29 0.184139 6 Cl pz 32 -0.183867 6 Cl py + 27 -0.181782 6 Cl px 36 -0.174828 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.169590D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415068 6 Cl px 35 0.392147 6 Cl px + 33 0.306879 6 Cl pz 37 0.285737 6 Cl pz + 32 0.204011 6 Cl py 27 -0.193522 6 Cl px + 36 0.194236 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.454257D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618850 2 F px 12 0.490125 2 F px + 18 -0.169106 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.449129D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534698 2 F py 13 0.423132 2 F py + 18 -0.326566 2 F pz 14 -0.259279 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283558D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487501 2 F pz 14 0.394201 2 F pz + 17 0.327681 2 F py 20 -0.322812 3 H s + 6 0.283461 1 C s 13 0.266257 2 F py + 8 0.209030 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.222051D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.563040 1 C pz 8 -0.510097 1 C py + 36 -0.450027 6 Cl py 7 0.408257 1 C px + 37 0.363342 6 Cl pz 6 0.319576 1 C s + 34 -0.313035 6 Cl s 4 -0.240377 1 C py + 5 0.235872 1 C pz 32 -0.219791 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544970D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.739577 1 C s 24 -1.187459 5 H s + 22 -1.119421 4 H s 8 -0.330796 1 C py + 9 -0.171085 1 C pz 7 -0.153674 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.811692D-01 + MO Center= -3.7D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.007932 4 H s 24 -1.933531 5 H s + 7 -1.488990 1 C px 9 1.171179 1 C pz + 3 -0.250518 1 C px 5 0.182826 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257448D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.047535 3 H s 6 -1.463346 1 C s + 8 -0.953399 1 C py 9 -0.641161 1 C pz + 7 -0.270937 1 C px 15 -0.225655 2 F s + 18 0.225172 2 F pz 30 -0.224571 6 Cl s + 4 -0.218798 1 C py 34 0.176444 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.299062D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662863 6 Cl s 34 -1.599828 6 Cl s + 32 -0.391070 6 Cl py 26 -0.382673 6 Cl s + 36 0.306432 6 Cl py 20 0.277793 3 H s + 33 0.245977 6 Cl pz 31 0.209226 6 Cl px + 6 -0.206980 1 C s 37 -0.190388 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.095342D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762319 6 Cl pz 37 -0.697169 6 Cl pz + 32 0.643458 6 Cl py 36 -0.573667 6 Cl py + 31 0.424591 6 Cl px 35 -0.378737 6 Cl px + 19 0.248478 3 H s 5 0.232812 1 C pz + 9 -0.228094 1 C pz 4 0.221878 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.403078D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007823 6 Cl px 35 -0.980268 6 Cl px + 37 0.704302 6 Cl pz 33 -0.687993 6 Cl pz + 24 -0.330904 5 H s 27 -0.287650 6 Cl px + 22 0.202351 4 H s 29 0.196337 6 Cl pz + 36 -0.195857 6 Cl py 32 0.170112 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.793193D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.170537 6 Cl py 34 0.998592 6 Cl s + 32 -0.884951 6 Cl py 9 -0.700558 1 C pz + 30 -0.703098 6 Cl s 35 -0.520184 6 Cl px + 8 0.503856 1 C py 37 -0.451607 6 Cl pz + 5 0.431005 1 C pz 31 0.384473 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.270012D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.068929 1 C py 37 -0.752973 6 Cl pz + 34 0.706870 6 Cl s 4 -0.552046 1 C py + 33 0.522313 6 Cl pz 35 -0.519248 6 Cl px + 30 -0.505699 6 Cl s 19 -0.455653 3 H s + 7 0.417566 1 C px 22 -0.367584 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048811D+00 + MO Center= -3.3D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.754208 1 C py 4 -0.684997 1 C py + 7 -0.593253 1 C px 3 0.530305 1 C px + 6 0.519810 1 C s 5 0.451930 1 C pz + 32 0.415993 6 Cl py 36 -0.372449 6 Cl py + 30 0.310047 6 Cl s 33 -0.305768 6 Cl pz + + + center of mass + -------------- + x = 0.39616058 y = 0.61946976 z = 1.14268194 + + moments of inertia (a.u.) + ------------------ + 674.120738202966 31.649613551322 -33.950757429803 + 31.649613551322 156.358438909785 -106.174901661260 + -33.950757429803 -106.174901661260 567.335317608203 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.074472 0.000000 12.237673 + 1 0 1 0 -2.579861 0.000000 22.008697 + 1 0 0 1 -3.503325 0.000000 36.045765 + + 2 2 0 0 -19.449570 0.000000 20.353946 + 2 1 1 0 -1.571478 0.000000 -8.449297 + 2 1 0 1 -2.660675 0.000000 30.613592 + 2 0 2 0 -41.114389 0.000000 275.732263 + 2 0 1 1 -11.176339 0.000000 70.638194 + 2 0 0 2 -26.674467 0.000000 109.506497 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.599593 1.015976 -1.162842 -0.031332 -0.014082 -0.072122 + 2 F 0.481219 4.759349 2.773414 0.001809 0.001469 0.007946 + 3 H -0.166546 2.649262 -0.097906 -0.025148 -0.023388 -0.028566 + 4 H 0.818956 0.937019 -2.552474 0.021092 0.020959 0.041661 + 5 H -2.291777 0.700155 -0.156199 0.046503 0.017684 0.051416 + 6 Cl 0.773155 -1.835749 1.227569 -0.012926 -0.002642 -0.000335 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58917233239310 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58783167 1.00117432 -1.09678218 2.000 + 2 1.08459564 6.07392731 3.34412106 1.720 + 3 -0.26383208 2.74865995 0.09223435 1.300 + 4 0.76603011 0.96242944 -2.66798858 1.300 + 5 -2.63752131 0.67805259 -0.76677122 1.300 + 6 0.98428628 -2.63459134 1.48896142 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.140 angstrom**2 + molecular volume = 71.460 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 506.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 506.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5804336236 1.30D-03 5.08D-04 506.2 + 2 -595.5804337700 2.11D-05 1.19D-05 506.4 + 3 -595.5804337634 3.29D-06 1.91D-06 506.6 + 4 -595.5804337647 6.46D-07 5.18D-07 506.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5804337647 + (electrostatic) solvation energy = 595.5804337647 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580433764690 + One-electron energy = -978.595730747370 + Two-electron energy = 307.377399737906 + Nuclear repulsion energy = 69.306355977985 + COSMO energy = 6.331541266788 + + Time for solution = 0.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0509 + 2 -25.7713 + 3 -11.3146 + 4 -10.4387 + 5 -7.9019 + 6 -7.9004 + 7 -7.9004 + 8 -1.2085 + 9 -1.0163 + 10 -0.9564 + 11 -0.6694 + 12 -0.5887 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0383 + 20 0.2504 + 21 0.3102 + 22 0.3384 + 23 0.7149 + 24 0.7936 + 25 0.8142 + 26 0.8761 + 27 0.9350 + 28 0.9991 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208460D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840038 2 F s 10 -0.254252 2 F s + 11 0.226370 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016256D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498503 6 Cl s 34 0.452242 6 Cl s + 26 -0.402898 6 Cl s 6 0.309426 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.564331D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548095 1 C s 34 -0.299762 6 Cl s + 30 -0.287054 6 Cl s 26 0.240296 6 Cl s + 2 0.202952 1 C s 1 -0.184305 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.694033D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346167 1 C px 7 0.283081 1 C px + 21 0.238729 4 H s 5 -0.231099 1 C pz + 23 -0.203450 5 H s 9 -0.187616 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.886976D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295066 1 C py 19 0.253523 3 H s + 8 0.243067 1 C py 5 0.240797 1 C pz + 20 0.199704 3 H s 9 0.193989 1 C pz + 3 0.163973 1 C px 23 -0.150724 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.219853D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442034 6 Cl py 36 0.428865 6 Cl py + 33 -0.217611 6 Cl pz 28 -0.210280 6 Cl py + 37 -0.211076 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.158866D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477939 6 Cl px 35 0.456531 6 Cl px + 33 -0.329961 6 Cl pz 37 -0.314916 6 Cl pz + 27 -0.223922 6 Cl px 29 0.154596 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.150868D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.397413 6 Cl pz 37 0.379914 6 Cl pz + 32 0.303514 6 Cl py 31 0.291923 6 Cl px + 36 0.288321 6 Cl py 35 0.279133 6 Cl px + 29 -0.186406 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187885D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618808 2 F px 12 0.483505 2 F px + 18 -0.150489 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187207D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461086 2 F py 18 -0.456463 2 F pz + 13 0.360301 2 F py 14 -0.356645 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125166D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432165 2 F py 18 0.429132 2 F pz + 13 0.335697 2 F py 14 0.333175 2 F pz + 20 -0.238939 3 H s 16 0.192259 2 F px + 6 0.176066 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.828619D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496598 1 C py 9 -0.416967 1 C pz + 6 -0.323927 1 C s 36 0.305277 6 Cl py + 4 0.284961 1 C py 7 -0.269989 1 C px + 5 -0.237519 1 C pz 32 0.211102 6 Cl py + 37 -0.209973 6 Cl pz 3 -0.153498 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.503936D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.730703 1 C s 24 -1.212069 5 H s + 22 -1.123305 4 H s 9 -0.394092 1 C pz + 7 -0.275418 1 C px 20 -0.203241 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.101572D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.770111 3 H s 6 -0.945918 1 C s + 8 -0.877046 1 C py 9 -0.534537 1 C pz + 7 -0.376617 1 C px 24 -0.299342 5 H s + 4 -0.236063 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.383616D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.685282 4 H s 24 -1.526469 5 H s + 7 -1.304834 1 C px 9 0.867218 1 C pz + 20 -0.278100 3 H s 3 -0.273967 1 C px + 5 0.179757 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148621D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755498 6 Cl s 34 -1.641844 6 Cl s + 26 -0.412278 6 Cl s 32 -0.251672 6 Cl py + 36 0.218209 6 Cl py 4 -0.169875 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.935870D-01 + MO Center= 2.2D-01, -7.4D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.754627 6 Cl pz 37 -0.680011 6 Cl pz + 32 0.521213 6 Cl py 36 -0.461713 6 Cl py + 9 -0.406051 1 C pz 31 0.372624 6 Cl px + 5 0.338630 1 C pz 35 -0.335804 6 Cl px + 8 -0.320422 1 C py 19 0.280480 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.141750D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.003096 6 Cl px 35 -0.921003 6 Cl px + 33 -0.567826 6 Cl pz 37 0.527160 6 Cl pz + 7 -0.476494 1 C px 27 -0.290984 6 Cl px + 9 0.287460 1 C pz 21 0.208607 4 H s + 24 -0.195003 5 H s 3 0.190024 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.760898D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076606 6 Cl py 32 1.017348 6 Cl py + 9 0.468741 1 C pz 34 -0.402992 6 Cl s + 21 0.378684 4 H s 23 0.351584 5 H s + 30 0.341278 6 Cl s 28 -0.288034 6 Cl py + 35 0.265620 6 Cl px 5 -0.249320 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.349774D-01 + MO Center= 2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745147 6 Cl pz 8 0.715797 1 C py + 33 0.692213 6 Cl pz 9 0.527773 1 C pz + 35 -0.504231 6 Cl px 5 -0.471811 1 C pz + 31 0.465500 6 Cl px 7 0.442290 1 C px + 19 -0.409047 3 H s 3 -0.357665 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.991098D-01 + MO Center= -2.4D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.935963 1 C py 4 -0.783816 1 C py + 9 -0.655288 1 C pz 5 0.558874 1 C pz + 7 0.436365 1 C px 21 -0.337191 4 H s + 32 0.329643 6 Cl py 6 0.321243 1 C s + 19 -0.297899 3 H s 24 0.256443 5 H s + + + center of mass + -------------- + x = 0.66413172 y = 0.57549548 z = 1.43599232 + + moments of inertia (a.u.) + ------------------ + 1111.745663941372 0.745201868036 -62.051631654269 + 0.745201868036 207.550676711050 -175.670958618242 + -62.051631654269 -175.670958618242 979.427938326239 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.122900 0.000000 20.831914 + 1 0 1 0 -3.279209 0.000000 20.273481 + 1 0 0 1 -4.896666 0.000000 45.486215 + + 2 2 0 0 -20.169518 0.000000 36.743265 + 2 1 1 0 -5.266155 0.000000 9.898085 + 2 1 0 1 -4.545794 0.000000 61.380386 + 2 0 2 0 -58.243025 0.000000 464.986810 + 2 0 1 1 -17.988548 0.000000 106.697289 + 2 0 0 2 -30.598834 0.000000 153.269610 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587832 1.001174 -1.096782 0.001097 -0.048781 -0.049929 + 2 F 1.084596 6.073927 3.344121 0.004804 0.010247 0.011217 + 3 H -0.263832 2.748660 0.092234 -0.017184 0.028553 -0.001827 + 4 H 0.766030 0.962429 -2.667989 0.024635 0.023370 -0.008097 + 5 H -2.637521 0.678053 -0.766771 -0.026332 0.022209 0.025873 + 6 Cl 0.984286 -2.634591 1.488961 0.012979 -0.035598 0.022763 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58043376469016 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55500746 0.95461407 -1.05435425 2.000 + 2 1.05025818 7.51535357 3.51340653 1.720 + 3 -0.03591729 2.94148919 0.39209426 1.300 + 4 0.75067956 0.97617782 -2.68091604 1.300 + 5 -2.67245302 0.37569940 -1.90733355 1.300 + 6 1.01072201 -3.08562682 1.48463967 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.915 angstrom**2 + molecular volume = 77.182 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 506.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 506.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5179096038 1.31D-03 4.21D-04 506.9 + 2 -595.5179097704 7.31D-05 5.25D-05 507.2 + 3 -595.5179097744 2.00D-05 1.54D-05 507.4 + 4 -595.5179097697 5.68D-06 4.44D-06 507.6 + 5 -595.5179097756 1.62D-06 1.28D-06 507.7 + 6 -595.5179097804 4.64D-07 3.58D-07 507.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5179097804 + (electrostatic) solvation energy = 595.5179097804 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.517909780356 + One-electron energy = -962.784523082642 + Two-electron energy = 299.650371903311 + Nuclear repulsion energy = 61.668658319329 + COSMO energy = 5.947583079647 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0449 + 2 -25.7521 + 3 -11.3533 + 4 -10.4324 + 5 -7.8956 + 6 -7.8942 + 7 -7.8942 + 8 -1.1972 + 9 -1.0010 + 10 -0.9378 + 11 -0.6008 + 12 -0.5869 + 13 -0.4124 + 14 -0.4110 + 15 -0.4106 + 16 -0.3064 + 17 -0.3064 + 18 -0.3047 + 19 0.0098 + 20 0.1937 + 21 0.2674 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8176 + 26 0.8848 + 27 0.9337 + 28 1.0042 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197215D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842722 2 F s 10 -0.254355 2 F s + 11 0.224788 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.001004D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543672 6 Cl s 34 0.507917 6 Cl s + 26 -0.442546 6 Cl s 6 0.200594 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.377887D-01 + MO Center= -1.6D-01, 3.4D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.606135 1 C s 2 0.216684 1 C s + 1 -0.199304 1 C s 34 -0.196136 6 Cl s + 30 -0.184550 6 Cl s 21 0.160829 4 H s + 26 0.155597 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.007550D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.389898 1 C px 7 0.324578 1 C px + 23 -0.226363 5 H s 21 0.198162 4 H s + 24 -0.193580 5 H s 22 0.151344 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.869265D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328672 1 C pz 9 0.288969 1 C pz + 19 0.229126 3 H s 4 0.217686 1 C py + 20 0.215236 3 H s 8 0.206711 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.123934D-01 + MO Center= 4.4D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423739 6 Cl pz 37 0.415945 6 Cl pz + 32 -0.298581 6 Cl py 36 -0.299566 6 Cl py + 29 -0.200707 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.110030D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.560951 6 Cl px 35 0.541158 6 Cl px + 27 -0.263469 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.105995D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422705 6 Cl py 36 0.411302 6 Cl py + 33 0.369736 6 Cl pz 37 0.353244 6 Cl pz + 28 -0.199469 6 Cl py 29 -0.172843 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.064184D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596704 2 F px 12 0.462220 2 F px + 17 -0.222150 2 F py 13 -0.172130 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.064021D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532862 2 F pz 14 0.412754 2 F pz + 17 -0.293975 2 F py 16 -0.232273 2 F px + 13 -0.227780 2 F py 12 -0.179945 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.047236D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535752 2 F py 13 0.413520 2 F py + 18 0.347534 2 F pz 14 0.268153 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.837644D-03 + MO Center= -1.4D-01, 8.2D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.491446 1 C py 6 -0.415291 1 C s + 9 -0.350847 1 C pz 4 0.304528 1 C py + 36 0.266483 6 Cl py 5 -0.220722 1 C pz + 32 0.204462 6 Cl py 7 -0.169464 1 C px + 37 -0.163855 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.936949D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.230023 1 C s 20 -1.063542 3 H s + 24 -0.772439 5 H s 8 0.479849 1 C py + 7 -0.280023 1 C px 22 -0.231441 4 H s + 4 0.182686 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.673601D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.347880 5 H s 20 -0.895677 3 H s + 7 0.748758 1 C px 9 0.623997 1 C pz + 8 0.579585 1 C py 6 -0.397503 1 C s + 3 0.230446 1 C px 5 0.188785 1 C pz + 4 0.183227 1 C py 22 0.150223 4 H s + + Vector 22 Occ=0.000000D+00 E= 2.962762D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904281 4 H s 6 -1.068425 1 C s + 9 0.819763 1 C pz 7 -0.789645 1 C px + 3 -0.202618 1 C px 5 0.201930 1 C pz + 24 -0.200999 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.116341D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767683 6 Cl s 34 -1.641767 6 Cl s + 26 -0.417732 6 Cl s 32 -0.197545 6 Cl py + 4 -0.183540 1 C py 36 0.183389 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.001763D-01 + MO Center= 2.7D-01, -1.0D+00, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.801092 6 Cl px 35 -0.726439 6 Cl px + 33 -0.648953 6 Cl pz 37 0.589922 6 Cl pz + 7 -0.459112 1 C px 9 0.406329 1 C pz + 3 0.330607 1 C px 21 0.318645 4 H s + 5 -0.275365 1 C pz 27 -0.233401 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.175916D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725067 6 Cl pz 37 -0.674937 6 Cl pz + 32 0.665823 6 Cl py 31 0.635549 6 Cl px + 36 -0.616696 6 Cl py 35 -0.591640 6 Cl px + 9 -0.224818 1 C pz 29 -0.209992 6 Cl pz + 28 -0.192913 6 Cl py 27 -0.184054 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.848157D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965393 6 Cl py 36 -0.940079 6 Cl py + 33 -0.528488 6 Cl pz 37 0.511092 6 Cl pz + 31 -0.390264 6 Cl px 35 0.380851 6 Cl px + 28 -0.276941 6 Cl py 30 0.237656 6 Cl s + 34 -0.237872 6 Cl s 4 -0.211137 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.337200D-01 + MO Center= -1.4D-01, -1.3D-01, -2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870145 1 C px 9 -0.845033 1 C pz + 35 -0.552655 6 Cl px 5 0.532752 1 C pz + 3 -0.524249 1 C px 31 0.514748 6 Cl px + 37 0.465934 6 Cl pz 21 -0.457896 4 H s + 33 -0.448918 6 Cl pz 6 0.243675 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.004177D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.736919 1 C pz 4 0.630106 1 C py + 8 -0.614300 1 C py 7 0.610469 1 C px + 3 -0.515329 1 C px 5 -0.509989 1 C pz + 34 -0.494368 6 Cl s 23 0.416388 5 H s + 30 0.375669 6 Cl s 19 0.313606 3 H s + + + center of mass + -------------- + x = 0.67637950 y = 0.73431904 z = 1.47532880 + + moments of inertia (a.u.) + ------------------ + 1575.371676335582 0.106050348714 -63.848754016398 + 0.106050348714 222.413247889296 -252.431963753359 + -63.848754016398 -252.431963753359 1426.118002369806 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.33 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.170640 0.000000 21.346862 + 1 0 1 0 -4.359066 0.000000 25.203577 + 1 0 0 1 -5.445043 0.000000 46.337252 + + 2 2 0 0 -20.577368 0.000000 36.848898 + 2 1 1 0 -5.813099 0.000000 14.463668 + 2 1 0 1 -3.600046 0.000000 65.301056 + 2 0 2 0 -80.063717 0.000000 685.397593 + 2 0 1 1 -23.708041 0.000000 151.543381 + 2 0 0 2 -31.597876 0.000000 166.215811 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.555007 0.954614 -1.054354 0.025095 -0.057165 0.011086 + 2 F 1.050258 7.515354 3.513407 0.001193 0.005486 0.003891 + 3 H -0.035917 2.941489 0.392094 0.024902 0.081369 0.036053 + 4 H 0.750680 0.976178 -2.680916 0.000643 0.016476 -0.023725 + 5 H -2.672453 0.375699 -1.907334 -0.065719 -0.010785 -0.049608 + 6 Cl 1.010722 -3.085627 1.484640 0.013885 -0.035382 0.022303 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51790978035615 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64635803 0.91664623 -1.17818044 2.000 + 2 1.59749508 8.65438201 4.16074158 1.720 + 3 0.20408200 3.34894837 0.59421088 1.300 + 4 0.77032153 1.00006477 -2.71684671 1.300 + 5 -3.02321923 -0.03414986 -2.31593144 1.300 + 6 1.54524942 -4.07438086 1.75405184 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.333 angstrom**2 + molecular volume = 85.653 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 508.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 508.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3740088567 1.38D-03 5.06D-04 508.1 + 2 -595.3740091044 6.42D-05 2.78D-05 508.3 + 3 -595.3740091068 9.09D-06 5.12D-06 508.5 + 4 -595.3740091306 2.02D-06 1.39D-06 508.7 + 5 -595.3740091135 5.66D-07 3.95D-07 508.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3740091135 + (electrostatic) solvation energy = 595.3740091135 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.374009113517 + One-electron energy = -943.141086397695 + Two-electron energy = 290.295416222575 + Nuclear repulsion energy = 51.536938649707 + COSMO energy = 5.934722411896 + + Time for solution = 0.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9929 + 2 -25.7450 + 3 -11.3986 + 4 -10.3815 + 5 -7.8445 + 6 -7.8442 + 7 -7.8441 + 8 -1.1927 + 9 -0.9560 + 10 -0.9292 + 11 -0.5825 + 12 -0.5341 + 13 -0.3768 + 14 -0.3751 + 15 -0.3733 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0293 + 20 0.0699 + 21 0.1777 + 22 0.2824 + 23 0.7116 + 24 0.8252 + 25 0.8366 + 26 0.8565 + 27 0.9056 + 28 0.9926 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192691D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843330 2 F s 10 -0.254356 2 F s + 11 0.224311 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.560496D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546298 6 Cl s 34 0.545073 6 Cl s + 26 -0.454747 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.292141D-01 + MO Center= -1.3D-01, 3.8D-01, -8.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619569 1 C s 2 0.229571 1 C s + 1 -0.204527 1 C s 21 0.191224 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.824803D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360169 1 C px 7 0.312642 1 C px + 6 -0.234126 1 C s 21 0.218281 4 H s + 24 -0.193379 5 H s 5 -0.183560 1 C pz + 22 0.172786 4 H s 23 -0.168397 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.340799D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304781 1 C pz 5 0.288032 1 C pz + 8 0.244046 1 C py 20 0.244974 3 H s + 4 0.210403 1 C py 19 0.187694 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.767623D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511327 6 Cl px 31 0.495674 6 Cl px + 27 -0.236025 6 Cl px 36 0.200664 6 Cl py + 32 0.192780 6 Cl py 37 -0.175931 6 Cl pz + 33 -0.169474 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.751481D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546422 6 Cl pz 33 0.529113 6 Cl pz + 29 -0.252069 6 Cl pz 35 0.162124 6 Cl px + 31 0.155347 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.732699D-01 + MO Center= 7.8D-01, -2.1D+00, 8.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.529141 6 Cl py 32 0.507170 6 Cl py + 28 -0.242274 6 Cl py 35 -0.208396 6 Cl px + 31 -0.199264 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016210D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.497986 2 F px 12 0.384661 2 F px + 17 -0.312927 2 F py 18 0.281807 2 F pz + 13 -0.241720 2 F py 14 0.217675 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016192D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.472488 2 F pz 16 -0.398321 2 F px + 14 0.364966 2 F pz 12 -0.307679 2 F px + 17 -0.208381 2 F py 13 -0.160964 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013239D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532753 2 F py 13 0.411292 2 F py + 18 0.350142 2 F pz 14 0.270308 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.934681D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.412644 1 C py 6 0.407226 1 C s + 9 0.338657 1 C pz 20 -0.306337 3 H s + 4 -0.268236 1 C py 24 -0.233984 5 H s + 5 0.230962 1 C pz 7 0.152368 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.989000D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.733233 3 H s 6 -0.610677 1 C s + 24 0.466820 5 H s 8 -0.459681 1 C py + 4 -0.251126 1 C py 7 0.248234 1 C px + 19 0.190095 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.777213D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.033823 5 H s 20 -0.584264 3 H s + 7 0.558732 1 C px 9 0.468614 1 C pz + 8 0.426901 1 C py 6 -0.341701 1 C s + 3 0.250529 1 C px 5 0.200358 1 C pz + 4 0.197967 1 C py 23 0.157254 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.824141D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894526 4 H s 6 -1.185299 1 C s + 7 -0.755701 1 C px 9 0.753514 1 C pz + 3 -0.211696 1 C px 5 0.193311 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.115695D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.721358 6 Cl s 34 -1.579546 6 Cl s + 26 -0.413038 6 Cl s 4 -0.289818 1 C py + 5 0.184579 1 C pz 8 0.159715 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.251708D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.796865 6 Cl py 36 -0.703185 6 Cl py + 33 -0.581544 6 Cl pz 37 0.516177 6 Cl pz + 30 -0.500549 6 Cl s 34 0.483139 6 Cl s + 4 -0.417955 1 C py 8 0.288573 1 C py + 7 -0.261606 1 C px 3 0.241740 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.365919D-01 + MO Center= 3.7D-01, -1.2D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.780864 6 Cl px 35 -0.713405 6 Cl px + 9 0.606228 1 C pz 33 -0.564339 6 Cl pz + 37 0.520791 6 Cl pz 7 -0.506908 1 C px + 5 -0.431075 1 C pz 21 0.336952 4 H s + 3 0.306406 1 C px 27 -0.227621 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.564812D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.724954 6 Cl px 32 0.707889 6 Cl py + 33 0.678901 6 Cl pz 35 -0.675077 6 Cl px + 36 -0.658298 6 Cl py 37 -0.632049 6 Cl pz + 27 -0.210195 6 Cl px 28 -0.205299 6 Cl py + 29 -0.196839 6 Cl pz 9 -0.176673 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.055526D-01 + MO Center= 2.7D-02, -5.1D-01, 3.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.839295 1 C pz 7 -0.736011 1 C px + 33 0.544110 6 Cl pz 5 -0.539032 1 C pz + 31 -0.530767 6 Cl px 37 -0.522556 6 Cl pz + 35 0.513096 6 Cl px 21 0.446395 4 H s + 3 0.443750 1 C px 6 -0.244216 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.926114D-01 + MO Center= -3.8D-01, 6.5D-01, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.934429 3 H s 24 0.895483 5 H s + 7 0.882584 1 C px 8 0.858272 1 C py + 9 0.644069 1 C pz 4 -0.589029 1 C py + 3 -0.569926 1 C px 19 0.480768 3 H s + 5 -0.447985 1 C pz 23 -0.369551 5 H s + + + center of mass + -------------- + x = 1.08078733 y = 0.54052744 z = 1.76506544 + + moments of inertia (a.u.) + ------------------ + 2257.094423004292 3.346966461202 -103.655915688500 + 3.346966461202 317.663428512508 -354.761220420183 + -103.655915688500 -354.761220420183 2071.948571491180 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.34 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.631664 0.000000 34.719732 + 1 0 1 0 -3.505270 0.000000 18.439704 + 1 0 0 1 -7.057324 0.000000 55.757906 + + 2 2 0 0 -22.712691 0.000000 75.842014 + 2 1 1 0 -7.407923 0.000000 15.399289 + 2 1 0 1 -6.856051 0.000000 115.497636 + 2 0 2 0 -106.071800 0.000000 973.552995 + 2 0 1 1 -29.503850 0.000000 195.456544 + 2 0 0 2 -37.201631 0.000000 229.536334 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.646358 0.916646 -1.178180 0.042565 -0.063675 -0.012534 + 2 F 1.597495 8.654382 4.160742 0.000228 0.000833 0.000559 + 3 H 0.204082 3.348948 0.594211 0.032855 0.084221 0.040421 + 4 H 0.770322 1.000065 -2.716847 0.000345 0.016192 -0.013866 + 5 H -3.023219 -0.034150 -2.315931 -0.080440 -0.024602 -0.056228 + 6 Cl 1.545249 -4.074381 1.754052 0.004447 -0.012969 0.041647 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37400911351688 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61880704 0.84330272 -1.23695660 2.000 + 2 1.93754671 9.87135710 4.93603207 1.720 + 3 0.35334199 3.73584874 0.91517940 1.300 + 4 0.76702022 0.98058124 -2.72849109 1.300 + 5 -3.33190255 -0.06604887 -2.80192048 1.300 + 6 2.00721655 -4.98981015 2.45942123 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.973 angstrom**2 + molecular volume = 91.769 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 509.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 509.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2641401994 3.33D-03 1.27D-03 509.1 + 2 -595.2641421023 5.02D-04 2.52D-04 509.2 + 3 -595.2641421767 1.24D-04 6.21D-05 509.5 + 4 -595.2641421796 3.90D-05 2.68D-05 509.7 + 5 -595.2641421815 1.55D-05 1.19D-05 510.0 + 6 -595.2641421831 6.85D-06 5.39D-06 510.1 + 7 -595.2641421990 3.12D-06 2.45D-06 510.3 + 8 -595.2641421985 1.44D-06 1.15D-06 510.5 + 9 -595.2641421934 6.68D-07 5.30D-07 510.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2641421934 + (electrostatic) solvation energy = 595.2641421934 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.264142193435 + One-electron energy = -929.059861113997 + Two-electron energy = 283.479602012053 + Nuclear repulsion energy = 44.290923985628 + COSMO energy = 6.025192922880 + + Time for solution = 1.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9802 + 2 -25.7453 + 3 -11.3859 + 4 -10.3696 + 5 -7.8325 + 6 -7.8325 + 7 -7.8325 + 8 -1.1934 + 9 -0.9476 + 10 -0.9100 + 11 -0.5435 + 12 -0.4624 + 13 -0.3698 + 14 -0.3697 + 15 -0.3689 + 16 -0.3022 + 17 -0.3022 + 18 -0.3022 + 19 -0.0549 + 20 0.0374 + 21 0.1104 + 22 0.3033 + 23 0.7238 + 24 0.8325 + 25 0.8597 + 26 0.8649 + 27 0.8899 + 28 0.9762 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193356D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.476347D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564210 6 Cl s 30 0.554936 6 Cl s + 26 -0.465172 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.099885D-01 + MO Center= -9.6D-02, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615881 1 C s 2 0.238426 1 C s + 21 0.219674 4 H s 1 -0.206891 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.434666D-01 + MO Center= -5.7D-01, 4.3D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.357128 1 C s 3 0.326533 1 C px + 7 0.283888 1 C px 5 -0.237065 1 C pz + 21 0.218971 4 H s 24 -0.190766 5 H s + 9 -0.183104 1 C pz 22 0.178197 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.624049D-01 + MO Center= -4.2D-01, 7.5D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.303686 1 C pz 20 0.268765 3 H s + 5 0.257373 1 C pz 8 0.226422 1 C py + 24 -0.219339 5 H s 7 0.191645 1 C px + 4 0.178092 1 C py 19 0.157378 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.697903D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.433560 6 Cl pz 33 0.411759 6 Cl pz + 35 -0.387839 6 Cl px 31 -0.368863 6 Cl px + 29 -0.196955 6 Cl pz 27 0.176380 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.696636D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.350389 6 Cl py 35 0.339222 6 Cl px + 32 0.333261 6 Cl py 31 0.322582 6 Cl px + 37 0.317166 6 Cl pz 33 0.301611 6 Cl pz + 28 -0.159355 6 Cl py 27 -0.154255 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.688852D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.463503 6 Cl py 32 0.439166 6 Cl py + 35 -0.269962 6 Cl px 31 -0.256177 6 Cl px + 37 -0.223556 6 Cl pz 33 -0.211275 6 Cl pz + 28 -0.210181 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.022426D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.410521 2 F pz 16 0.398216 2 F px + 14 0.316980 2 F pz 17 -0.313622 2 F py + 12 0.307479 2 F px 13 -0.242163 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.022423D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.506357 2 F px 12 0.390980 2 F px + 18 -0.388658 2 F pz 14 -0.300100 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.022253D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.555955 2 F py 13 0.429256 2 F py + 18 0.325385 2 F pz 14 0.251230 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.486277D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.527409 3 H s 6 -0.444694 1 C s + 24 0.361505 5 H s 9 -0.253186 1 C pz + 8 0.233937 1 C py 19 0.203993 3 H s + 5 -0.199346 1 C pz 4 0.150573 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.742586D-02 + MO Center= -2.8D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598004 1 C py 20 -0.463893 3 H s + 4 0.358007 1 C py 7 -0.243206 1 C px + 6 0.213945 1 C s 24 -0.213705 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.104365D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824937 5 H s 7 0.476560 1 C px + 9 0.398816 1 C pz 20 -0.394961 3 H s + 3 0.268956 1 C px 8 0.261744 1 C py + 6 -0.247378 1 C s 5 0.215134 1 C pz + 23 0.188856 5 H s 4 0.156830 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.033252D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.985157 4 H s 6 -1.290237 1 C s + 9 0.784249 1 C pz 7 -0.744998 1 C px + 3 -0.202295 1 C px 5 0.193190 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.238279D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.816205 6 Cl s 34 -1.673309 6 Cl s + 26 -0.434100 6 Cl s 4 -0.169819 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.325100D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.825784 6 Cl py 36 -0.749793 6 Cl py + 33 -0.513275 6 Cl pz 37 0.465972 6 Cl pz + 4 -0.434608 1 C py 31 -0.376236 6 Cl px + 35 0.341644 6 Cl px 8 0.330540 1 C py + 5 0.308348 1 C pz 30 -0.304744 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.596724D-01 + MO Center= 7.8D-01, -2.0D+00, 9.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.829234 6 Cl px 35 -0.768252 6 Cl px + 33 -0.749197 6 Cl pz 37 0.694270 6 Cl pz + 7 -0.437136 1 C px 9 0.418006 1 C pz + 3 0.272644 1 C px 21 0.266280 4 H s + 5 -0.245901 1 C pz 27 -0.240847 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.648937D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756187 6 Cl py 33 0.713380 6 Cl pz + 36 -0.702707 6 Cl py 31 0.683615 6 Cl px + 37 -0.662904 6 Cl pz 35 -0.635247 6 Cl px + 28 -0.219425 6 Cl py 29 -0.207006 6 Cl pz + 27 -0.198369 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.898630D-01 + MO Center= -1.1D-01, -1.9D-01, -1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.889042 1 C px 9 -0.874000 1 C pz + 3 -0.538806 1 C px 21 -0.537562 4 H s + 5 0.513950 1 C pz 31 0.452133 6 Cl px + 35 -0.426095 6 Cl px 6 0.355349 1 C s + 33 -0.317780 6 Cl pz 37 0.298982 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.762339D-01 + MO Center= 5.0D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.772450 1 C py 8 -0.718688 1 C py + 32 0.523441 6 Cl py 36 -0.518343 6 Cl py + 3 -0.368752 1 C px 7 0.366577 1 C px + 33 -0.345354 6 Cl pz 5 -0.342191 1 C pz + 37 0.341868 6 Cl pz 9 0.323739 1 C pz + + + center of mass + -------------- + x = 1.41099853 y = 0.40380024 z = 2.32328357 + + moments of inertia (a.u.) + ------------------ + 3070.894907362367 30.127752726219 -144.972488439020 + 30.127752726219 427.990944391576 -420.259228129059 + -144.972488439020 -420.259228129059 2825.615470475562 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.498306 0.000000 45.636219 + 1 0 1 0 -3.170971 0.000000 13.725639 + 1 0 0 1 -8.709211 0.000000 74.197478 + + 2 2 0 0 -25.230478 0.000000 116.390674 + 2 1 1 0 -8.208385 0.000000 1.031414 + 2 1 0 1 -11.217151 0.000000 182.155095 + 2 0 2 0 -136.062783 0.000000 1319.452133 + 2 0 1 1 -35.740368 0.000000 224.573007 + 2 0 0 2 -46.394670 0.000000 347.421856 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618807 0.843303 -1.236957 0.110057 -0.059405 -0.031646 + 2 F 1.937547 9.871357 4.936032 0.000039 0.000113 0.000104 + 3 H 0.353342 3.735849 0.915179 0.023441 0.069176 0.035317 + 4 H 0.767020 0.980581 -2.728491 -0.058831 0.008733 0.051471 + 5 H -3.331903 -0.066049 -2.801920 -0.075570 -0.016791 -0.056626 + 6 Cl 2.007217 -4.989810 2.459421 0.000864 -0.001825 0.001379 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26414219343530 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60126425 0.80334980 -1.25427908 2.000 + 2 2.33813648 11.10858398 5.74381506 1.720 + 3 0.49240316 4.16761788 1.19642086 1.300 + 4 0.71007173 1.02853918 -2.82483221 1.300 + 5 -3.66971197 -0.18291076 -3.34208988 1.300 + 6 2.39476089 -5.90694014 3.12516790 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.545 angstrom**2 + molecular volume = 96.639 angstrom**3 + G(cav/disp) = 1.668 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 510.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 510.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1677811473 5.28D-04 1.62D-04 510.8 + 2 -595.1677812137 1.59D-05 8.25D-06 511.1 + 3 -595.1677812206 4.44D-06 3.53D-06 511.4 + 4 -595.1677811974 1.98D-06 1.19D-06 511.6 + 5 -595.1677812161 8.87D-07 7.68D-07 511.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1677812161 + (electrostatic) solvation energy = 595.1677812161 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.167781216080 + One-electron energy = -918.404611975935 + Two-electron energy = 278.311284770566 + Nuclear repulsion energy = 38.825625335729 + COSMO energy = 6.099920653559 + + Time for solution = 0.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3639 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8893 + 11 -0.5089 + 12 -0.3983 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0880 + 20 0.0378 + 21 0.0577 + 22 0.3026 + 23 0.7296 + 24 0.8595 + 25 0.8666 + 26 0.8668 + 27 0.9034 + 28 0.9491 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192985D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461847D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565236 6 Cl s 30 0.554648 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892729D-01 + MO Center= -6.4D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602364 1 C s 2 0.240332 1 C s + 21 0.227833 4 H s 1 -0.205224 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.088900D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.456182 1 C s 5 0.296582 1 C pz + 3 -0.276832 1 C px 9 0.246155 1 C pz + 7 -0.238999 1 C px 21 -0.218348 4 H s + 22 -0.201418 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.982573D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334007 5 H s 9 -0.278902 1 C pz + 20 -0.259757 3 H s 7 -0.243848 1 C px + 5 -0.210675 1 C pz 8 -0.210360 1 C py + 3 -0.179728 1 C px 23 0.166771 5 H s + 4 -0.152380 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683090D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.480883 6 Cl px 31 0.455998 6 Cl px + 37 -0.323631 6 Cl pz 33 -0.306914 6 Cl pz + 27 -0.218191 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682987D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.425936 6 Cl pz 33 0.403859 6 Cl pz + 35 0.315999 6 Cl px 31 0.299627 6 Cl px + 36 0.241070 6 Cl py 32 0.228724 6 Cl py + 29 -0.193246 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682779D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.527024 6 Cl py 32 0.499433 6 Cl py + 28 -0.239007 6 Cl py 37 -0.230803 6 Cl pz + 33 -0.218617 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018766D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495075 2 F py 18 0.384811 2 F pz + 13 0.382253 2 F py 14 0.297117 2 F pz + 16 0.179711 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018692D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523752 2 F pz 14 0.404400 2 F pz + 17 -0.336261 2 F py 13 -0.259635 2 F py + 16 -0.195151 2 F px 12 -0.150680 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018690D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.595896 2 F px 12 0.460105 2 F px + 17 -0.259427 2 F py 13 -0.200309 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.803407D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597161 3 H s 24 0.395371 5 H s + 6 -0.328685 1 C s 19 0.251704 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.781121D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655091 1 C py 4 0.397406 1 C py + 20 -0.317866 3 H s 7 -0.198428 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.768971D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.660038 5 H s 7 0.456727 1 C px + 9 0.364218 1 C pz 3 0.292430 1 C px + 20 -0.288460 3 H s 5 0.226294 1 C pz + 23 0.194739 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.026128D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.957714 4 H s 6 -1.270192 1 C s + 9 0.813719 1 C pz 7 -0.680538 1 C px + 5 0.212475 1 C pz 3 -0.191069 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296405D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858428 6 Cl s 34 -1.713881 6 Cl s + 26 -0.443687 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595327D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932192 6 Cl py 36 -0.862713 6 Cl py + 33 -0.579314 6 Cl pz 37 0.536124 6 Cl pz + 31 -0.446197 6 Cl px 35 0.412950 6 Cl px + 28 -0.270854 6 Cl py 4 -0.258234 1 C py + 9 -0.210195 1 C pz 8 0.207715 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665922D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942603 6 Cl px 35 -0.875643 6 Cl px + 33 -0.811582 6 Cl pz 37 0.753928 6 Cl pz + 27 -0.273554 6 Cl px 29 0.235530 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668020D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769198 6 Cl py 33 0.726744 6 Cl pz + 36 -0.714631 6 Cl py 37 -0.675188 6 Cl pz + 31 0.662332 6 Cl px 35 -0.615344 6 Cl px + 28 -0.223222 6 Cl py 29 -0.210902 6 Cl pz + 27 -0.192210 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033511D-01 + MO Center= -3.6D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984499 1 C pz 7 0.926449 1 C px + 21 -0.594303 4 H s 3 -0.589545 1 C px + 5 0.578355 1 C pz 6 0.400174 1 C s + 22 -0.271359 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.491188D-01 + MO Center= -1.6D-01, 8.1D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.900005 1 C py 8 -0.777233 1 C py + 3 -0.447150 1 C px 7 0.429422 1 C px + 5 -0.305537 1 C pz 32 0.276248 6 Cl py + 36 -0.266814 6 Cl py 9 0.249472 1 C pz + 33 -0.190101 6 Cl pz 37 0.183588 6 Cl pz + + + center of mass + -------------- + x = 1.71705939 y = 0.27799520 z = 2.87496731 + + moments of inertia (a.u.) + ------------------ + 4023.258567841133 36.453621739937 -196.263596447540 + 36.453621739937 557.357398536625 -502.156428851874 + -196.263596447540 -502.156428851874 3705.225546449450 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105333 0.000000 55.679341 + 1 0 1 0 -2.801189 0.000000 9.392619 + 1 0 0 1 -9.984666 0.000000 92.326014 + + 2 2 0 0 -28.575189 0.000000 163.077456 + 2 1 1 0 -10.268820 0.000000 -6.161026 + 2 1 0 1 -16.903952 0.000000 263.469634 + 2 0 2 0 -168.696278 0.000000 1726.101367 + 2 0 1 1 -43.090347 0.000000 257.074141 + 2 0 0 2 -57.821998 0.000000 492.976129 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.601264 0.803350 -1.254279 0.055032 -0.045150 0.025712 + 2 F 2.338136 11.108584 5.743815 0.000027 0.000061 0.000067 + 3 H 0.492403 4.167618 1.196421 0.013907 0.049175 0.024523 + 4 H 0.710072 1.028539 -2.824832 -0.007212 0.009367 -0.001284 + 5 H -3.669712 -0.182911 -3.342090 -0.061783 -0.013156 -0.049338 + 6 Cl 2.394761 -5.906940 3.125168 0.000029 -0.000297 0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16778121608047 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58003432 0.75752602 -1.26719842 2.000 + 2 2.69862644 12.55015438 6.47692171 1.720 + 3 0.62156805 4.69109490 1.47061977 1.300 + 4 0.65249588 1.06701403 -2.93303587 1.300 + 5 -3.99569724 -0.34715440 -3.85908883 1.300 + 6 2.63130778 -6.82319259 3.47576699 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.116 angstrom**2 + molecular volume = 100.153 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 511.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 511.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0968902132 3.71D-04 1.60D-04 512.0 + 2 -595.0968902419 2.00D-05 1.62D-05 512.3 + 3 -595.0968902410 1.45D-05 1.12D-05 512.6 + 4 -595.0968902564 6.79D-06 5.14D-06 512.8 + 5 -595.0968902593 4.30D-06 3.76D-06 513.0 + 6 -595.0968902374 2.40D-06 1.68D-06 513.3 + 7 -595.0968902467 1.18D-06 9.34D-07 513.4 + 8 -595.0968902288 9.70D-07 5.22D-07 513.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0968902288 + (electrostatic) solvation energy = 595.0968902288 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.096890228751 + One-electron energy = -910.235268067617 + Two-electron energy = 274.307557153776 + Nuclear repulsion energy = 34.755462726653 + COSMO energy = 6.075357958437 + + Time for solution = 1.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3555 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3447 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1105 + 20 0.0194 + 21 0.0377 + 22 0.2965 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9176 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193407D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462683D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782057D-01 + MO Center= -5.7D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599364 1 C s 2 0.246191 1 C s + 21 0.227336 4 H s 1 -0.205759 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984356D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500843 1 C s 5 0.341423 1 C pz + 9 0.290401 1 C pz 3 -0.236512 1 C px + 21 -0.217658 4 H s 22 -0.213898 4 H s + 7 -0.198237 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684256D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493815 6 Cl py 32 0.468026 6 Cl py + 37 -0.298937 6 Cl pz 33 -0.283325 6 Cl pz + 28 -0.223970 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684075D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402506 6 Cl px 37 -0.385990 6 Cl pz + 31 0.381559 6 Cl px 33 -0.365909 6 Cl pz + 27 -0.182585 6 Cl px 29 0.175095 6 Cl pz + 36 -0.168876 6 Cl py 32 -0.160082 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684052D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413751 6 Cl px 31 0.392225 6 Cl px + 37 0.318080 6 Cl pz 33 0.301529 6 Cl pz + 36 0.259130 6 Cl py 32 0.245656 6 Cl py + 27 -0.187688 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.447162D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.487163 5 H s 7 -0.268499 1 C px + 9 -0.250683 1 C pz 20 -0.192650 3 H s + 23 0.190458 5 H s 3 -0.187595 1 C px + 5 -0.175624 1 C pz 8 -0.169665 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022994D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514849 2 F py 13 0.397520 2 F py + 18 0.368912 2 F pz 14 0.284841 2 F pz + 16 0.155921 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022910D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485651 2 F pz 14 0.374981 2 F pz + 16 -0.365012 2 F px 12 -0.281834 2 F px + 17 -0.237447 2 F py 13 -0.183338 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022908D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517616 2 F px 12 0.399663 2 F px + 17 -0.322528 2 F py 13 -0.249031 2 F py + 18 0.231345 2 F pz 14 0.178627 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.104807D-01 + MO Center= -8.8D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657670 3 H s 24 0.320952 5 H s + 19 0.304514 3 H s 6 -0.175833 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.944115D-02 + MO Center= -8.9D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551263 5 H s 7 0.371960 1 C px + 9 0.303457 1 C pz 8 0.291239 1 C py + 20 -0.262380 3 H s 3 0.259154 1 C px + 5 0.206375 1 C pz 4 0.197688 1 C py + 23 0.173592 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.771629D-02 + MO Center= -3.2D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603877 1 C py 4 0.361853 1 C py + 7 -0.331632 1 C px 3 -0.204191 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.964640D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894753 4 H s 6 -1.212519 1 C s + 9 0.824406 1 C pz 7 -0.614681 1 C px + 5 0.230835 1 C pz 3 -0.179318 1 C px + 8 -0.159936 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299741D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861673 6 Cl s 34 -1.716972 6 Cl s + 26 -0.444431 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657917D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993420 6 Cl py 36 -0.922474 6 Cl py + 33 -0.599696 6 Cl pz 37 0.556867 6 Cl pz + 31 -0.437769 6 Cl px 35 0.406508 6 Cl px + 28 -0.288340 6 Cl py 29 0.174062 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.667004D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914511 6 Cl px 35 -0.849577 6 Cl px + 33 -0.843484 6 Cl pz 37 0.783592 6 Cl pz + 27 -0.265399 6 Cl px 29 0.244786 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667134D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740180 6 Cl py 31 0.726701 6 Cl px + 33 0.695155 6 Cl pz 36 -0.687628 6 Cl py + 35 -0.675107 6 Cl px 37 -0.645801 6 Cl pz + 28 -0.214806 6 Cl py 27 -0.210894 6 Cl px + 29 -0.201739 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175813D-01 + MO Center= -4.3D-01, 3.8D-01, -4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073797 1 C pz 7 -0.802879 1 C px + 5 -0.696614 1 C pz 21 0.539573 4 H s + 3 0.524679 1 C px 6 -0.338326 1 C s + 22 0.270209 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228352D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847455 1 C py 8 -0.714004 1 C py + 19 0.681389 3 H s 20 -0.469929 3 H s + 5 0.205849 1 C pz 7 -0.204919 1 C px + 21 0.188179 4 H s + + + center of mass + -------------- + x = 1.93620301 y = 0.20839413 z = 3.24717848 + + moments of inertia (a.u.) + ------------------ + 5184.843138219652 12.458417602855 -241.482483414409 + 12.458417602855 679.910537478526 -661.939844041209 + -241.482483414409 -661.939844041209 4790.497131761962 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.628265 0.000000 62.818031 + 1 0 1 0 -1.844825 0.000000 6.913226 + 1 0 0 1 -9.896623 0.000000 104.455639 + + 2 2 0 0 -34.743245 0.000000 202.043866 + 2 1 1 0 -13.474074 0.000000 1.959804 + 2 1 0 1 -25.115009 0.000000 331.618104 + 2 0 2 0 -206.946665 0.000000 2235.717127 + 2 0 1 1 -52.870429 0.000000 327.757550 + 2 0 0 2 -70.817523 0.000000 618.223628 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.580034 0.757526 -1.267198 0.045572 -0.009422 0.039712 + 2 F 2.698626 12.550154 6.476922 0.000025 0.000067 0.000062 + 3 H 0.621568 4.691095 1.470620 0.003820 0.016932 0.007826 + 4 H 0.652496 1.067014 -2.933036 0.002468 0.005564 -0.006616 + 5 H -3.995697 -0.347154 -3.859089 -0.051904 -0.013042 -0.041062 + 6 Cl 2.631308 -6.823193 3.475767 0.000018 -0.000100 0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09689022875125 + neb: reducing timestep= 2.5000000000000005E-002 + neb: sum0a,sum0b,sum0,sum0_old= 0.20884579607414477 0.21384381407104602 0.21384381407104602 0.20884579607414477 3 F 6.2500000000000012E-003 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.20884579607414477 0.21384381407104602 0.20884579607414477 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47772771 1.02140270 -0.72570358 2.000 + 2 -0.01103245 4.41356135 1.56372577 1.720 + 3 0.25494510 2.12751416 0.57695802 1.300 + 4 0.50353571 0.98703743 -2.34817766 1.300 + 5 -2.27064179 0.77913849 -0.26026521 1.300 + 6 0.66796977 -1.53519287 0.74061174 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.173 angstrom**2 + molecular volume = 55.823 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 514.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 514.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5272480568 2.21D-03 5.38D-04 514.3 + 2 -595.5272482619 3.54D-05 2.72D-05 514.4 + 3 -595.5272482616 5.88D-06 4.56D-06 514.6 + 4 -595.5272482551 9.92D-07 7.63D-07 514.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5272482551 + (electrostatic) solvation energy = 595.5272482551 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.527248255142 + One-electron energy = -1044.107545828412 + Two-electron energy = 339.918044367460 + Nuclear repulsion energy = 101.733844762045 + COSMO energy = 6.928408443764 + + Time for solution = 0.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0520 + 2 -25.8302 + 3 -11.1080 + 4 -10.4536 + 5 -7.9180 + 6 -7.9131 + 7 -7.9130 + 8 -1.2808 + 9 -1.1577 + 10 -0.8700 + 11 -0.6532 + 12 -0.6175 + 13 -0.5006 + 14 -0.4243 + 15 -0.4151 + 16 -0.3706 + 17 -0.3679 + 18 -0.2901 + 19 0.2861 + 20 0.3338 + 21 0.3847 + 22 0.5073 + 23 0.7643 + 24 0.8285 + 25 0.8356 + 26 0.8898 + 27 0.9410 + 28 1.0243 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280846D+00 + MO Center= -2.3D-03, 2.2D+00, 7.8D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792479 2 F s 10 -0.245606 2 F s + 11 0.224667 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.157688D+00 + MO Center= 1.2D-01, -2.2D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.458969 6 Cl s 6 0.415678 1 C s + 26 -0.365517 6 Cl s 34 0.300569 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.700153D-01 + MO Center= -5.3D-03, 3.6D-02, -2.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573749 1 C s 34 -0.459017 6 Cl s + 30 -0.358123 6 Cl s 26 0.291410 6 Cl s + 1 -0.169825 1 C s 2 0.159693 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.531852D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.269488 1 C px 5 -0.248951 1 C pz + 21 0.226388 4 H s 7 0.224240 1 C px + 9 -0.213174 1 C pz 23 -0.187884 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.175465D-01 + MO Center= -1.5D-01, 6.3D-01, -1.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.207325 3 H s 5 0.206082 1 C pz + 3 0.202483 1 C px 4 0.185128 1 C py + 9 0.175907 1 C pz 7 0.174435 1 C px + 8 0.155700 1 C py 17 -0.153592 2 F py + 15 -0.152272 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.005859D-01 + MO Center= 1.2D-01, -1.7D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408985 6 Cl py 36 0.261128 6 Cl py + 34 -0.216479 6 Cl s 33 -0.214788 6 Cl pz + 4 -0.210647 1 C py 8 -0.191458 1 C py + 28 -0.190122 6 Cl py 31 -0.154573 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.243176D-01 + MO Center= 2.6D-01, -1.5D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445754 6 Cl pz 37 0.410822 6 Cl pz + 32 0.250223 6 Cl py 36 0.247043 6 Cl py + 17 0.214221 2 F py 29 -0.206192 6 Cl pz + 13 0.180109 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.151139D-01 + MO Center= 2.5D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512775 6 Cl px 35 0.487009 6 Cl px + 27 -0.237035 6 Cl px 33 -0.233050 6 Cl pz + 37 -0.224252 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.706272D-01 + MO Center= -6.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.427214 2 F pz 16 0.391132 2 F px + 14 -0.338614 2 F pz 12 0.310549 2 F px + 17 0.268820 2 F py 13 0.214017 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.678581D-01 + MO Center= -1.8D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.490987 2 F px 12 0.393035 2 F px + 18 0.349280 2 F pz 20 0.277583 3 H s + 14 0.273149 2 F pz 6 -0.169587 1 C s + 17 -0.160120 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.901214D-01 + MO Center= 3.2D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447177 2 F py 6 0.360347 1 C s + 13 0.349991 2 F py 18 0.271785 2 F pz + 36 -0.247200 6 Cl py 9 0.244701 1 C pz + 32 -0.224978 6 Cl py 4 0.218880 1 C py + 8 0.213892 1 C py 14 0.212556 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.861427D-01 + MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.833244 1 C s 34 -1.076182 6 Cl s + 8 -1.044415 1 C py 36 -0.975888 6 Cl py + 37 0.607734 6 Cl pz 24 -0.510616 5 H s + 35 0.462855 6 Cl px 22 -0.420508 4 H s + 9 0.392000 1 C pz 4 -0.282781 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.338469D-01 + MO Center= -4.1D-01, 4.6D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.785561 1 C s 24 -1.343425 5 H s + 22 -1.303061 4 H s 9 -0.616263 1 C pz + 7 -0.500966 1 C px 8 0.264155 1 C py + 36 0.263586 6 Cl py 30 0.258859 6 Cl s + 20 -0.171681 3 H s 5 -0.150662 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.847442D-01 + MO Center= -4.9D-01, 4.0D-01, -7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.969982 4 H s 24 -1.939414 5 H s + 7 -1.488806 1 C px 9 1.204941 1 C pz + 3 -0.207519 1 C px 20 -0.185298 3 H s + 5 0.159973 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.073181D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.711273 3 H s 6 -1.623775 1 C s + 9 -1.203585 1 C pz 8 -0.830970 1 C py + 7 -0.781459 1 C px 34 0.593163 6 Cl s + 15 -0.554587 2 F s 30 -0.500267 6 Cl s + 24 -0.409439 5 H s 17 0.333337 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.643443D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.466050 6 Cl s 30 1.364032 6 Cl s + 32 -0.752484 6 Cl py 36 0.562297 6 Cl py + 20 0.424084 3 H s 8 -0.399647 1 C py + 6 -0.368513 1 C s 26 -0.304007 6 Cl s + 31 0.233458 6 Cl px 33 0.224067 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.285422D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.015886 6 Cl pz 33 0.963958 6 Cl pz + 35 -0.675355 6 Cl px 31 0.631866 6 Cl px + 34 0.444608 6 Cl s 32 0.318159 6 Cl py + 29 -0.273747 6 Cl pz 30 -0.261813 6 Cl s + 6 -0.222047 1 C s 9 -0.207610 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356340D-01 + MO Center= 3.8D-01, -8.4D-01, 4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.024781 6 Cl px 31 1.007103 6 Cl px + 37 0.734580 6 Cl pz 33 -0.706460 6 Cl pz + 27 -0.286050 6 Cl px 24 -0.253763 5 H s + 22 0.246658 4 H s 29 0.200246 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.897706D-01 + MO Center= -3.0D-01, 6.8D-02, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.429679 6 Cl s 30 -1.048539 6 Cl s + 36 0.803127 6 Cl py 8 0.673046 1 C py + 20 -0.561229 3 H s 9 0.543192 1 C pz + 37 -0.542675 6 Cl pz 35 -0.531093 6 Cl px + 7 0.519353 1 C px 32 -0.472879 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.410031D-01 + MO Center= 3.0D-01, 2.2D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.523141 6 Cl s 20 1.444249 3 H s + 36 -1.344884 6 Cl py 30 0.974213 6 Cl s + 7 0.750680 1 C px 32 0.724172 6 Cl py + 3 -0.394729 1 C px 15 -0.378997 2 F s + 19 -0.338836 3 H s 24 0.273787 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.024308D+00 + MO Center= -3.7D-02, 6.7D-01, -3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.218227 1 C pz 7 -1.003078 1 C px + 8 -0.935459 1 C py 34 -0.712043 6 Cl s + 5 -0.582551 1 C pz 4 0.578545 1 C py + 21 0.573616 4 H s 22 0.533478 4 H s + 36 -0.503153 6 Cl py 24 -0.450441 5 H s + + + center of mass + -------------- + x = 0.23034705 y = 0.67179560 z = 0.65009904 + + moments of inertia (a.u.) + ------------------ + 488.792734738632 54.051243011152 -10.352761250841 + 54.051243011152 68.959442052842 -51.031848489780 + -10.352761250841 -51.031848489780 460.233473548543 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.75 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.86 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.352876 0.000000 6.877667 + 1 0 1 0 -2.563247 0.000000 23.645880 + 1 0 0 1 -1.621287 0.000000 20.278225 + + 2 2 0 0 -19.372596 0.000000 14.429919 + 2 1 1 0 0.684228 0.000000 -21.528544 + 2 1 0 1 -0.799561 0.000000 9.890543 + 2 0 2 0 -36.916970 0.000000 227.748803 + 2 0 1 1 -4.955968 0.000000 37.045256 + 2 0 0 2 -21.755677 0.000000 40.406173 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477728 1.021403 -0.725704 -0.003175 0.027048 0.045519 + 2 F -0.011032 4.413561 1.563726 -0.005169 -0.075792 -0.049935 + 3 H 0.254945 2.127514 0.576958 -0.016316 -0.092909 -0.020826 + 4 H 0.503536 0.987037 -2.348178 0.001009 -0.017123 0.074225 + 5 H -2.270642 0.779138 -0.260265 0.091046 -0.017219 0.023976 + 6 Cl 0.667970 -1.535193 0.740612 -0.067395 0.175995 -0.072959 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.52724825514213 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59974770 1.01589061 -1.16314824 2.000 + 2 0.48103298 4.75917693 2.77302324 1.720 + 3 -0.16655485 2.64893264 -0.09786262 1.300 + 4 0.81898191 0.93716611 -2.55213677 1.300 + 5 -2.29146155 0.70029333 -0.15588447 1.300 + 6 0.77302760 -1.83562400 1.22738754 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.728 angstrom**2 + molecular volume = 65.218 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 515.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 515.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5890884866 6.54D-04 1.60D-04 515.0 + 2 -595.5890885247 9.49D-06 5.17D-06 515.3 + 3 -595.5890885164 1.62D-06 1.29D-06 515.4 + 4 -595.5890885227 3.76D-07 3.08D-07 515.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5890885227 + (electrostatic) solvation energy = 595.5890885227 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589088522741 + One-electron energy = -1010.084769011342 + Two-electron energy = 322.970816193570 + Nuclear repulsion energy = 84.642550535463 + COSMO energy = 6.882313759568 + + Time for solution = 0.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0592 + 2 -25.8081 + 3 -11.2333 + 4 -10.4506 + 5 -7.9141 + 6 -7.9116 + 7 -7.9114 + 8 -1.2349 + 9 -1.0662 + 10 -0.9320 + 11 -0.6828 + 12 -0.5597 + 13 -0.4458 + 14 -0.4261 + 15 -0.4169 + 16 -0.3454 + 17 -0.3449 + 18 -0.3284 + 19 0.1222 + 20 0.2545 + 21 0.3812 + 22 0.4257 + 23 0.7299 + 24 0.8096 + 25 0.8403 + 26 0.8793 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234906D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828507 2 F s 10 -0.253187 2 F s + 11 0.229355 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066201D+00 + MO Center= 1.6D-01, -4.4D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.472591 6 Cl s 34 0.397069 6 Cl s + 26 -0.379635 6 Cl s 6 0.358503 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.319640D-01 + MO Center= -6.1D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540730 1 C s 34 -0.366105 6 Cl s + 30 -0.330479 6 Cl s 26 0.275051 6 Cl s + 2 0.182614 1 C s 1 -0.176161 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.827886D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309206 1 C px 7 0.277625 1 C px + 5 -0.254469 1 C pz 21 0.235255 4 H s + 9 -0.230962 1 C pz 23 -0.203507 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.597227D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316249 1 C py 8 0.273609 1 C py + 19 0.237006 3 H s 20 0.178378 3 H s + 5 0.172613 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.458188D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465884 6 Cl py 36 0.416318 6 Cl py + 28 -0.220165 6 Cl py 33 -0.207345 6 Cl pz + 37 -0.176722 6 Cl pz 9 0.163339 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261137D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.394786 6 Cl pz 31 0.389599 6 Cl px + 37 -0.370663 6 Cl pz 35 0.368321 6 Cl px + 29 0.184123 6 Cl pz 32 -0.183951 6 Cl py + 27 -0.181779 6 Cl px 36 -0.174911 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.169437D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415053 6 Cl px 35 0.392141 6 Cl px + 33 0.306873 6 Cl pz 37 0.285730 6 Cl pz + 32 0.203950 6 Cl py 27 -0.193516 6 Cl px + 36 0.194183 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.454380D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618819 2 F px 12 0.490103 2 F px + 18 -0.169162 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.449251D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534639 2 F py 13 0.423088 2 F py + 18 -0.326589 2 F pz 14 -0.259299 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283607D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487447 2 F pz 14 0.394164 2 F pz + 17 0.327723 2 F py 20 -0.322818 3 H s + 6 0.283471 1 C s 13 0.266295 2 F py + 8 0.209050 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.222015D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.563065 1 C pz 8 -0.510093 1 C py + 36 -0.449973 6 Cl py 7 0.408266 1 C px + 37 0.363362 6 Cl pz 6 0.319236 1 C s + 34 -0.313042 6 Cl s 4 -0.240383 1 C py + 5 0.235862 1 C pz 32 -0.219766 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544981D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.739791 1 C s 24 -1.187633 5 H s + 22 -1.119344 4 H s 8 -0.330860 1 C py + 9 -0.170642 1 C pz 7 -0.153503 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.812183D-01 + MO Center= -3.7D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.008871 4 H s 24 -1.933845 5 H s + 7 -1.489350 1 C px 9 1.171441 1 C pz + 3 -0.250513 1 C px 5 0.182824 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257441D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.047387 3 H s 6 -1.463532 1 C s + 8 -0.953160 1 C py 9 -0.641496 1 C pz + 7 -0.270757 1 C px 15 -0.225709 2 F s + 18 0.225185 2 F pz 30 -0.224693 6 Cl s + 4 -0.218764 1 C py 34 0.176572 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.299161D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662792 6 Cl s 34 -1.599735 6 Cl s + 32 -0.391138 6 Cl py 26 -0.382660 6 Cl s + 36 0.306520 6 Cl py 20 0.277929 3 H s + 33 0.246006 6 Cl pz 31 0.209246 6 Cl px + 6 -0.207128 1 C s 37 -0.190439 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.095517D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762369 6 Cl pz 37 -0.697278 6 Cl pz + 32 0.643381 6 Cl py 36 -0.573546 6 Cl py + 31 0.424710 6 Cl px 35 -0.378882 6 Cl px + 19 0.248418 3 H s 5 0.232842 1 C pz + 9 -0.228194 1 C pz 4 0.221819 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.403308D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007902 6 Cl px 35 -0.980453 6 Cl px + 37 0.704238 6 Cl pz 33 -0.687946 6 Cl pz + 24 -0.331034 5 H s 27 -0.287668 6 Cl px + 22 0.202475 4 H s 29 0.196323 6 Cl pz + 36 -0.195603 6 Cl py 32 0.169929 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.793353D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.170704 6 Cl py 34 0.998577 6 Cl s + 32 -0.885106 6 Cl py 9 -0.700855 1 C pz + 30 -0.703097 6 Cl s 35 -0.519788 6 Cl px + 8 0.503547 1 C py 37 -0.451475 6 Cl pz + 5 0.431143 1 C pz 31 0.384080 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.270092D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.069026 1 C py 37 -0.753147 6 Cl pz + 34 0.707372 6 Cl s 4 -0.552154 1 C py + 33 0.522384 6 Cl pz 35 -0.519280 6 Cl px + 30 -0.506057 6 Cl s 19 -0.455700 3 H s + 7 0.417301 1 C px 22 -0.367854 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048812D+00 + MO Center= -3.3D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.754082 1 C py 4 -0.685008 1 C py + 7 -0.592894 1 C px 3 0.530204 1 C px + 6 0.519768 1 C s 5 0.452078 1 C pz + 32 0.415898 6 Cl py 36 -0.372402 6 Cl py + 30 0.310139 6 Cl s 33 -0.305870 6 Cl pz + + + center of mass + -------------- + x = 0.39602295 y = 0.61947033 z = 1.14243932 + + moments of inertia (a.u.) + ------------------ + 674.058286891342 31.651760332989 -33.948299649216 + 31.651760332989 156.344664651092 -106.155567253947 + -33.948299649216 -106.155567253947 567.282762868264 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.074144 0.000000 12.233245 + 1 0 1 0 -2.579382 0.000000 22.008720 + 1 0 0 1 -3.502551 0.000000 36.038024 + + 2 2 0 0 -19.449526 0.000000 20.348705 + 2 1 1 0 -1.570743 0.000000 -8.452941 + 2 1 0 1 -2.660505 0.000000 30.603838 + 2 0 2 0 -41.112184 0.000000 275.707386 + 2 0 1 1 -11.174003 0.000000 70.624439 + 2 0 0 2 -26.672723 0.000000 109.481846 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.599748 1.015891 -1.163148 -0.031321 -0.014101 -0.072246 + 2 F 0.481033 4.759177 2.773023 0.001807 0.001470 0.007943 + 3 H -0.166555 2.648933 -0.097863 -0.025148 -0.023415 -0.028552 + 4 H 0.818982 0.937166 -2.552137 0.021004 0.020959 0.041795 + 5 H -2.291462 0.700293 -0.155884 0.046601 0.017695 0.051409 + 6 Cl 0.773028 -1.835624 1.227388 -0.012942 -0.002609 -0.000349 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58908852274101 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58782810 1.00087346 -1.09710237 2.000 + 2 1.08461999 6.07380399 3.34416250 1.720 + 3 -0.26396425 2.74881576 0.09218616 1.300 + 4 0.76618645 0.96257352 -2.66803522 1.300 + 5 -2.63767673 0.67822698 -0.76646751 1.300 + 6 0.98436100 -2.63474900 1.48910008 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.142 angstrom**2 + molecular volume = 71.461 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 515.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 515.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5803637428 6.52D-04 2.54D-04 515.8 + 2 -595.5803637779 1.06D-05 5.96D-06 516.0 + 3 -595.5803637756 1.67D-06 9.76D-07 516.1 + 4 -595.5803637871 3.35D-07 2.68D-07 516.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5803637871 + (electrostatic) solvation energy = 595.5803637871 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580363787084 + One-electron energy = -978.591100389484 + Two-electron energy = 307.375238705415 + Nuclear repulsion energy = 69.303930093993 + COSMO energy = 6.331567802991 + + Time for solution = 0.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0509 + 2 -25.7713 + 3 -11.3147 + 4 -10.4387 + 5 -7.9019 + 6 -7.9004 + 7 -7.9003 + 8 -1.2085 + 9 -1.0162 + 10 -0.9564 + 11 -0.6694 + 12 -0.5886 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0383 + 20 0.2503 + 21 0.3100 + 22 0.3384 + 23 0.7149 + 24 0.7936 + 25 0.8142 + 26 0.8761 + 27 0.9350 + 28 0.9991 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208458D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840038 2 F s 10 -0.254252 2 F s + 11 0.226370 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016239D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498563 6 Cl s 34 0.452310 6 Cl s + 26 -0.402949 6 Cl s 6 0.309311 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.564116D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548162 1 C s 34 -0.299662 6 Cl s + 30 -0.286949 6 Cl s 26 0.240211 6 Cl s + 2 0.202969 1 C s 1 -0.184325 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.694431D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346140 1 C px 7 0.283089 1 C px + 21 0.238731 4 H s 5 -0.231138 1 C pz + 23 -0.203434 5 H s 9 -0.187660 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.885734D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295054 1 C py 19 0.253490 3 H s + 8 0.243128 1 C py 5 0.240739 1 C pz + 20 0.199806 3 H s 9 0.193982 1 C pz + 3 0.164000 1 C px 23 -0.150700 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.219761D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442033 6 Cl py 36 0.428871 6 Cl py + 33 -0.217666 6 Cl pz 28 -0.210280 6 Cl py + 37 -0.211134 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.158818D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477882 6 Cl px 35 0.456480 6 Cl px + 33 -0.330027 6 Cl pz 37 -0.314980 6 Cl pz + 27 -0.223896 6 Cl px 29 0.154626 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.150800D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.397314 6 Cl pz 37 0.379822 6 Cl pz + 32 0.303514 6 Cl py 31 0.292046 6 Cl px + 36 0.288321 6 Cl py 35 0.279253 6 Cl px + 29 -0.186360 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187867D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618803 2 F px 12 0.483500 2 F px + 18 -0.150484 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187188D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461111 2 F py 18 -0.456439 2 F pz + 13 0.360321 2 F py 14 -0.356627 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125133D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432130 2 F py 18 0.429158 2 F pz + 13 0.335669 2 F py 14 0.333196 2 F pz + 20 -0.238850 3 H s 16 0.192279 2 F px + 6 0.175991 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.827378D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496543 1 C py 9 -0.416969 1 C pz + 6 -0.323986 1 C s 36 0.305226 6 Cl py + 4 0.284940 1 C py 7 -0.269992 1 C px + 5 -0.237531 1 C pz 32 0.211078 6 Cl py + 37 -0.209991 6 Cl pz 3 -0.153508 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.503392D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.730082 1 C s 24 -1.212183 5 H s + 22 -1.122850 4 H s 9 -0.393959 1 C pz + 7 -0.275711 1 C px 20 -0.202549 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.100418D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.769495 3 H s 6 -0.946208 1 C s + 8 -0.876720 1 C py 9 -0.534473 1 C pz + 7 -0.375753 1 C px 24 -0.297917 5 H s + 4 -0.236103 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.383853D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.685928 4 H s 24 -1.526378 5 H s + 7 -1.305055 1 C px 9 0.867245 1 C pz + 20 -0.277207 3 H s 3 -0.274020 1 C px + 5 0.179748 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148605D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755507 6 Cl s 34 -1.641848 6 Cl s + 26 -0.412281 6 Cl s 32 -0.251609 6 Cl py + 36 0.218158 6 Cl py 4 -0.169907 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.936186D-01 + MO Center= 2.2D-01, -7.4D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.754895 6 Cl pz 37 -0.680313 6 Cl pz + 32 0.521209 6 Cl py 36 -0.461702 6 Cl py + 9 -0.405999 1 C pz 31 0.372498 6 Cl px + 5 0.338673 1 C pz 35 -0.335728 6 Cl px + 8 -0.319982 1 C py 19 0.280232 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.141875D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.003255 6 Cl px 35 -0.921165 6 Cl px + 33 -0.567668 6 Cl pz 37 0.527029 6 Cl pz + 7 -0.476374 1 C px 27 -0.291029 6 Cl px + 9 0.287399 1 C pz 21 0.208535 4 H s + 24 -0.195043 5 H s 3 0.189922 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.760729D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076552 6 Cl py 32 1.017356 6 Cl py + 9 0.468879 1 C pz 34 -0.402740 6 Cl s + 21 0.378728 4 H s 23 0.351580 5 H s + 30 0.341062 6 Cl s 28 -0.288039 6 Cl py + 35 0.265646 6 Cl px 5 -0.249406 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.350267D-01 + MO Center= 2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745098 6 Cl pz 8 0.714981 1 C py + 33 0.692254 6 Cl pz 9 0.527906 1 C pz + 35 -0.504041 6 Cl px 5 -0.472271 1 C pz + 31 0.465377 6 Cl px 7 0.442144 1 C px + 19 -0.408738 3 H s 3 -0.357861 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.991350D-01 + MO Center= -2.4D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.937140 1 C py 4 -0.784549 1 C py + 9 -0.654088 1 C pz 5 0.558130 1 C pz + 7 0.435183 1 C px 21 -0.336796 4 H s + 32 0.329514 6 Cl py 6 0.321337 1 C s + 19 -0.298377 3 H s 24 0.256009 5 H s + + + center of mass + -------------- + x = 0.66417500 y = 0.57533620 z = 1.43602137 + + moments of inertia (a.u.) + ------------------ + 1111.775204803750 0.750213238866 -62.058145206379 + 0.750213238866 207.576096539189 -175.661183102079 + -62.058145206379 -175.661183102079 979.438596114593 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.123087 0.000000 20.833294 + 1 0 1 0 -3.278780 0.000000 20.268360 + 1 0 0 1 -4.896817 0.000000 45.487233 + + 2 2 0 0 -20.169270 0.000000 36.747345 + 2 1 1 0 -5.266266 0.000000 9.892602 + 2 1 0 1 -4.546639 0.000000 61.385707 + 2 0 2 0 -58.242413 0.000000 464.985207 + 2 0 1 1 -17.988253 0.000000 106.685224 + 2 0 0 2 -30.599597 0.000000 153.283114 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587828 1.000873 -1.097102 0.001157 -0.048909 -0.050095 + 2 F 1.084620 6.073804 3.344163 0.004805 0.010247 0.011217 + 3 H -0.263964 2.748816 0.092186 -0.017184 0.028654 -0.001754 + 4 H 0.766186 0.962574 -2.668035 0.024613 0.023370 -0.008050 + 5 H -2.637677 0.678227 -0.766468 -0.026370 0.022235 0.025913 + 6 Cl 0.984361 -2.634749 1.489100 0.012979 -0.035596 0.022769 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58036378708402 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55481399 0.95427111 -1.05423582 2.000 + 2 1.05004982 7.51493889 3.51317573 1.720 + 3 -0.03585647 2.94183749 0.39223998 1.300 + 4 0.75067586 0.97627154 -2.68105046 1.300 + 5 -2.67272599 0.37579400 -1.90748273 1.300 + 6 1.01059813 -3.08545843 1.48467309 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.917 angstrom**2 + molecular volume = 77.183 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 516.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 516.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5178307128 6.54D-04 2.10D-04 516.5 + 2 -595.5178307513 3.66D-05 2.63D-05 516.8 + 3 -595.5178307561 1.00D-05 7.72D-06 516.9 + 4 -595.5178307564 2.85D-06 2.24D-06 517.1 + 5 -595.5178307478 8.14D-07 6.45D-07 517.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5178307478 + (electrostatic) solvation energy = 595.5178307478 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.517830747760 + One-electron energy = -962.789142812492 + Two-electron energy = 299.652580922974 + Nuclear repulsion energy = 61.671032999506 + COSMO energy = 5.947698142252 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0449 + 2 -25.7521 + 3 -11.3533 + 4 -10.4324 + 5 -7.8956 + 6 -7.8943 + 7 -7.8943 + 8 -1.1972 + 9 -1.0010 + 10 -0.9377 + 11 -0.6007 + 12 -0.5868 + 13 -0.4124 + 14 -0.4110 + 15 -0.4106 + 16 -0.3064 + 17 -0.3064 + 18 -0.3047 + 19 0.0098 + 20 0.1936 + 21 0.2673 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8176 + 26 0.8849 + 27 0.9338 + 28 1.0043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197225D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842720 2 F s 10 -0.254355 2 F s + 11 0.224788 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.001030D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543751 6 Cl s 34 0.507973 6 Cl s + 26 -0.442605 6 Cl s 6 0.200375 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.377213D-01 + MO Center= -1.6D-01, 3.4D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.606223 1 C s 2 0.216687 1 C s + 1 -0.199324 1 C s 34 -0.195948 6 Cl s + 30 -0.184357 6 Cl s 21 0.160861 4 H s + 26 0.155436 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.006650D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.389839 1 C px 7 0.324527 1 C px + 23 -0.226188 5 H s 21 0.198422 4 H s + 24 -0.193567 5 H s 22 0.151579 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.868126D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328485 1 C pz 9 0.288889 1 C pz + 19 0.229136 3 H s 4 0.217784 1 C py + 20 0.215363 3 H s 8 0.206848 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.124245D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423713 6 Cl pz 37 0.415897 6 Cl pz + 32 -0.298577 6 Cl py 36 -0.299542 6 Cl py + 29 -0.200694 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.110302D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.560977 6 Cl px 35 0.541152 6 Cl px + 27 -0.263479 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.106259D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422709 6 Cl py 36 0.411279 6 Cl py + 33 0.369768 6 Cl pz 37 0.353256 6 Cl pz + 28 -0.199469 6 Cl py 29 -0.172856 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.064289D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596801 2 F px 12 0.462297 2 F px + 17 -0.222004 2 F py 13 -0.172018 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.064125D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532907 2 F pz 14 0.412791 2 F pz + 17 -0.294075 2 F py 16 -0.232041 2 F px + 13 -0.227858 2 F py 12 -0.179765 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.047310D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535754 2 F py 13 0.413522 2 F py + 18 0.347536 2 F pz 14 0.268155 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.843691D-03 + MO Center= -1.4D-01, 8.2D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.491334 1 C py 6 -0.415668 1 C s + 9 -0.350765 1 C pz 4 0.304468 1 C py + 36 0.266584 6 Cl py 5 -0.220691 1 C pz + 32 0.204519 6 Cl py 7 -0.169412 1 C px + 37 -0.163938 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.936490D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.229274 1 C s 20 -1.063363 3 H s + 24 -0.772052 5 H s 8 0.480152 1 C py + 7 -0.280045 1 C px 22 -0.231261 4 H s + 4 0.182850 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.672824D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.347551 5 H s 20 -0.895002 3 H s + 7 0.748723 1 C px 9 0.623671 1 C pz + 8 0.579159 1 C py 6 -0.397497 1 C s + 3 0.230528 1 C px 5 0.188764 1 C pz + 4 0.183177 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.962791D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904200 4 H s 6 -1.068598 1 C s + 9 0.819911 1 C pz 7 -0.789316 1 C px + 3 -0.202562 1 C px 5 0.201989 1 C pz + 24 -0.200626 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.116326D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767657 6 Cl s 34 -1.641767 6 Cl s + 26 -0.417719 6 Cl s 32 -0.197721 6 Cl py + 4 -0.183495 1 C py 36 0.183526 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.001710D-01 + MO Center= 2.7D-01, -1.0D+00, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.801181 6 Cl px 35 -0.726530 6 Cl px + 33 -0.649100 6 Cl pz 37 0.590082 6 Cl pz + 7 -0.458758 1 C px 9 0.406191 1 C pz + 3 0.330489 1 C px 21 0.318552 4 H s + 5 -0.275294 1 C pz 27 -0.233426 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.175798D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725034 6 Cl pz 37 -0.674923 6 Cl pz + 32 0.665852 6 Cl py 31 0.635618 6 Cl px + 36 -0.616731 6 Cl py 35 -0.591718 6 Cl px + 9 -0.224623 1 C pz 29 -0.209981 6 Cl pz + 28 -0.192921 6 Cl py 27 -0.184072 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.848559D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965428 6 Cl py 36 -0.940239 6 Cl py + 33 -0.528429 6 Cl pz 37 0.511100 6 Cl pz + 31 -0.390375 6 Cl px 35 0.381013 6 Cl px + 28 -0.276943 6 Cl py 30 0.238192 6 Cl s + 34 -0.238452 6 Cl s 4 -0.211027 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.337805D-01 + MO Center= -1.4D-01, -1.3D-01, -2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870096 1 C px 9 -0.845431 1 C pz + 35 -0.552432 6 Cl px 5 0.533020 1 C pz + 3 -0.524227 1 C px 31 0.514442 6 Cl px + 37 0.465898 6 Cl pz 21 -0.458029 4 H s + 33 -0.448879 6 Cl pz 6 0.243812 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.004265D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.736768 1 C pz 4 0.630118 1 C py + 8 -0.614466 1 C py 7 0.611086 1 C px + 3 -0.515762 1 C px 5 -0.509884 1 C pz + 34 -0.494593 6 Cl s 23 0.416197 5 H s + 30 0.375771 6 Cl s 19 0.313445 3 H s + + + center of mass + -------------- + x = 0.67628983 y = 0.73423838 z = 1.47530077 + + moments of inertia (a.u.) + ------------------ + 1575.196345390157 0.112073176786 -63.833043948744 + 0.112073176786 222.380214510403 -252.391739473359 + -63.833043948744 -252.391739473359 1425.956068931833 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.169959 0.000000 21.343826 + 1 0 1 0 -4.359500 0.000000 25.201187 + 1 0 0 1 -5.444275 0.000000 46.336316 + + 2 2 0 0 -20.576794 0.000000 36.840863 + 2 1 1 0 -5.812002 0.000000 14.457174 + 2 1 0 1 -3.598567 0.000000 65.288963 + 2 0 2 0 -80.053818 0.000000 685.322207 + 2 0 1 1 -23.705416 0.000000 151.519949 + 2 0 0 2 -31.595931 0.000000 166.202808 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.554814 0.954271 -1.054236 0.025147 -0.057218 0.011102 + 2 F 1.050050 7.514939 3.513176 0.001193 0.005491 0.003895 + 3 H -0.035856 2.941837 0.392240 0.024892 0.081403 0.036058 + 4 H 0.750676 0.976272 -2.681050 0.000645 0.016490 -0.023746 + 5 H -2.672726 0.375794 -1.907483 -0.065768 -0.010767 -0.049626 + 6 Cl 1.010598 -3.085458 1.484673 0.013890 -0.035399 0.022318 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51783074776017 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64610223 0.91627563 -1.17822042 2.000 + 2 1.59735671 8.65388686 4.16042632 1.720 + 3 0.20422591 3.34931591 0.59433156 1.300 + 4 0.77032476 1.00017494 -2.71692850 1.300 + 5 -3.02359531 -0.03429031 -2.31608296 1.300 + 6 1.54508672 -4.07408414 1.75400769 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.335 angstrom**2 + molecular volume = 85.654 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 517.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 517.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3739352380 6.70D-04 2.44D-04 517.4 + 2 -595.3739353021 3.09D-05 1.37D-05 517.7 + 3 -595.3739353089 4.42D-06 2.46D-06 517.9 + 4 -595.3739353233 9.81D-07 6.54D-07 518.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3739353233 + (electrostatic) solvation energy = 595.3739353233 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.373935323282 + One-electron energy = -943.146297764930 + Two-electron energy = 290.298001436403 + Nuclear repulsion energy = 51.539392645600 + COSMO energy = 5.934968359645 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9929 + 2 -25.7450 + 3 -11.3986 + 4 -10.3816 + 5 -7.8446 + 6 -7.8443 + 7 -7.8441 + 8 -1.1927 + 9 -0.9561 + 10 -0.9292 + 11 -0.5824 + 12 -0.5339 + 13 -0.3768 + 14 -0.3752 + 15 -0.3733 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0293 + 20 0.0699 + 21 0.1777 + 22 0.2825 + 23 0.7115 + 24 0.8252 + 25 0.8366 + 26 0.8564 + 27 0.9056 + 28 0.9926 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192690D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843329 2 F s 10 -0.254356 2 F s + 11 0.224311 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.560904D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546397 6 Cl s 34 0.545186 6 Cl s + 26 -0.454834 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.291515D-01 + MO Center= -1.3D-01, 3.9D-01, -8.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619623 1 C s 2 0.229618 1 C s + 1 -0.204555 1 C s 21 0.191312 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.824075D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360124 1 C px 7 0.312605 1 C px + 6 -0.234266 1 C s 21 0.218270 4 H s + 24 -0.193450 5 H s 5 -0.183584 1 C pz + 22 0.172813 4 H s 23 -0.168380 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.339101D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304675 1 C pz 5 0.287998 1 C pz + 8 0.244088 1 C py 20 0.245107 3 H s + 4 0.210414 1 C py 19 0.187683 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.767920D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511320 6 Cl px 31 0.495689 6 Cl px + 27 -0.236030 6 Cl px 36 0.200387 6 Cl py + 32 0.192526 6 Cl py 37 -0.176225 6 Cl pz + 33 -0.169768 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.751931D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546323 6 Cl pz 33 0.529059 6 Cl pz + 29 -0.252038 6 Cl pz 35 0.160948 6 Cl px + 31 0.154240 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.733355D-01 + MO Center= 7.8D-01, -2.1D+00, 8.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.528770 6 Cl py 32 0.506741 6 Cl py + 28 -0.242078 6 Cl py 35 -0.209297 6 Cl px + 31 -0.200122 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016193D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.498155 2 F px 12 0.384792 2 F px + 17 -0.312840 2 F py 18 0.281603 2 F pz + 13 -0.241653 2 F py 14 0.217518 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016175D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.472601 2 F pz 16 -0.398111 2 F px + 14 0.365054 2 F pz 12 -0.307517 2 F px + 17 -0.208525 2 F py 13 -0.161075 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013214D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532746 2 F py 13 0.411287 2 F py + 18 0.350152 2 F pz 14 0.270316 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.928066D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.412437 1 C py 6 0.407614 1 C s + 9 0.338502 1 C pz 20 -0.306541 3 H s + 4 -0.268126 1 C py 24 -0.234335 5 H s + 5 0.230981 1 C pz 7 0.152245 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.988833D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.733010 3 H s 6 -0.610151 1 C s + 24 0.466526 5 H s 8 -0.459920 1 C py + 4 -0.251297 1 C py 7 0.248301 1 C px + 19 0.190055 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.776575D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.033478 5 H s 20 -0.583964 3 H s + 7 0.558620 1 C px 9 0.468521 1 C pz + 8 0.426594 1 C py 6 -0.341618 1 C s + 3 0.250580 1 C px 5 0.200409 1 C pz + 4 0.197896 1 C py 23 0.157283 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.824710D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894723 4 H s 6 -1.185474 1 C s + 7 -0.755641 1 C px 9 0.753627 1 C pz + 3 -0.211680 1 C px 5 0.193361 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.115434D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.721479 6 Cl s 34 -1.579660 6 Cl s + 26 -0.413066 6 Cl s 4 -0.289705 1 C py + 5 0.184489 1 C pz 8 0.159579 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.251984D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.796726 6 Cl py 36 -0.703093 6 Cl py + 33 -0.582325 6 Cl pz 37 0.516908 6 Cl pz + 30 -0.500109 6 Cl s 34 0.482725 6 Cl s + 4 -0.417817 1 C py 8 0.288410 1 C py + 7 -0.262029 1 C px 3 0.241966 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.365728D-01 + MO Center= 3.7D-01, -1.2D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.781036 6 Cl px 35 -0.713559 6 Cl px + 9 0.605793 1 C pz 33 -0.564353 6 Cl pz + 37 0.520825 6 Cl pz 7 -0.506266 1 C px + 5 -0.430895 1 C pz 21 0.336607 4 H s + 3 0.305919 1 C px 27 -0.227672 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.564351D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.725116 6 Cl px 32 0.708030 6 Cl py + 33 0.678684 6 Cl pz 35 -0.675218 6 Cl px + 36 -0.658434 6 Cl py 37 -0.631839 6 Cl pz + 27 -0.210242 6 Cl px 28 -0.205339 6 Cl py + 29 -0.196776 6 Cl pz 9 -0.175840 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.055858D-01 + MO Center= 2.7D-02, -5.1D-01, 3.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.839786 1 C pz 7 -0.736299 1 C px + 33 0.543514 6 Cl pz 5 -0.539278 1 C pz + 31 -0.530621 6 Cl px 37 -0.522000 6 Cl pz + 35 0.512993 6 Cl px 21 0.446720 4 H s + 3 0.443809 1 C px 6 -0.244457 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.926357D-01 + MO Center= -3.8D-01, 6.5D-01, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.933968 3 H s 24 0.895576 5 H s + 7 0.882277 1 C px 8 0.858260 1 C py + 9 0.643913 1 C pz 4 -0.589153 1 C py + 3 -0.569722 1 C px 19 0.480546 3 H s + 5 -0.447990 1 C pz 23 -0.369907 5 H s + + + center of mass + -------------- + x = 1.08070791 y = 0.54048195 z = 1.76494764 + + moments of inertia (a.u.) + ------------------ + 2256.820870893997 3.332400911703 -103.639570545388 + 3.332400911703 317.623541812811 -354.710047965428 + -103.639570545388 -354.710047965428 2071.683408897931 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.34 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.631346 0.000000 34.717027 + 1 0 1 0 -3.505097 0.000000 18.438406 + 1 0 0 1 -7.056999 0.000000 55.753965 + + 2 2 0 0 -22.711587 0.000000 75.829842 + 2 1 1 0 -7.406321 0.000000 15.404382 + 2 1 0 1 -6.854666 0.000000 115.481625 + 2 0 2 0 -106.061865 0.000000 973.433377 + 2 0 1 1 -29.498879 0.000000 195.428326 + 2 0 0 2 -37.199456 0.000000 229.511945 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.646102 0.916276 -1.178220 0.042676 -0.063903 -0.011366 + 2 F 1.597357 8.653887 4.160426 0.000228 0.000835 0.000560 + 3 H 0.204226 3.349316 0.594332 0.032846 0.084234 0.040422 + 4 H 0.770325 1.000175 -2.716929 0.000305 0.016266 -0.013839 + 5 H -3.023595 -0.034290 -2.316083 -0.080458 -0.024582 -0.056221 + 6 Cl 1.545087 -4.074084 1.754008 0.004402 -0.012851 0.040443 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37393532328156 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61821354 0.84293131 -1.23705196 2.000 + 2 1.93744901 9.87105534 4.93583524 1.720 + 3 0.35345405 3.73617528 0.91533134 1.300 + 4 0.76675697 0.98063396 -2.72824443 1.300 + 5 -3.33229232 -0.06612486 -2.80214201 1.300 + 6 2.00712722 -4.98959744 2.45926718 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.979 angstrom**2 + molecular volume = 91.772 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 518.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 518.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2639057046 1.34D-03 5.43D-04 518.3 + 2 -595.2639059731 1.78D-04 8.87D-05 518.5 + 3 -595.2639059828 4.45D-05 2.32D-05 518.8 + 4 -595.2639059853 1.43D-05 1.00D-05 519.0 + 5 -595.2639059865 5.76D-06 4.46D-06 519.2 + 6 -595.2639059995 2.54D-06 2.03D-06 519.3 + 7 -595.2639059999 1.17D-06 9.38D-07 519.5 + 8 -595.2639059964 5.44D-07 4.33D-07 519.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2639059964 + (electrostatic) solvation energy = 595.2639059964 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.263905996369 + One-electron energy = -929.065425490181 + Two-electron energy = 283.482853445158 + Nuclear repulsion energy = 44.293379743261 + COSMO energy = 6.025286305392 + + Time for solution = 1.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9801 + 2 -25.7452 + 3 -11.3859 + 4 -10.3695 + 5 -7.8324 + 6 -7.8324 + 7 -7.8324 + 8 -1.1933 + 9 -0.9476 + 10 -0.9103 + 11 -0.5436 + 12 -0.4624 + 13 -0.3697 + 14 -0.3696 + 15 -0.3688 + 16 -0.3022 + 17 -0.3022 + 18 -0.3022 + 19 -0.0549 + 20 0.0373 + 21 0.1103 + 22 0.3031 + 23 0.7239 + 24 0.8325 + 25 0.8596 + 26 0.8650 + 27 0.8896 + 28 0.9762 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193282D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.475666D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564199 6 Cl s 30 0.554929 6 Cl s + 26 -0.465165 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.103305D-01 + MO Center= -9.5D-02, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615457 1 C s 2 0.238373 1 C s + 21 0.219937 4 H s 1 -0.206829 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.435889D-01 + MO Center= -5.7D-01, 4.3D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.358172 1 C s 3 0.326306 1 C px + 7 0.283530 1 C px 5 -0.237157 1 C pz + 21 0.218962 4 H s 24 -0.190602 5 H s + 9 -0.183051 1 C pz 22 0.178638 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.624030D-01 + MO Center= -4.2D-01, 7.5D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.303596 1 C pz 20 0.268471 3 H s + 5 0.257213 1 C pz 8 0.226660 1 C py + 24 -0.219395 5 H s 7 0.191994 1 C px + 4 0.178199 1 C py 19 0.157280 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.697211D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.432908 6 Cl pz 33 0.411136 6 Cl pz + 35 -0.388497 6 Cl px 31 -0.369495 6 Cl px + 29 -0.196657 6 Cl pz 27 0.176682 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.695938D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.350616 6 Cl py 35 0.337972 6 Cl px + 32 0.333481 6 Cl py 31 0.321397 6 Cl px + 37 0.318242 6 Cl pz 33 0.302637 6 Cl pz + 28 -0.159460 6 Cl py 27 -0.153688 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.688164D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.463274 6 Cl py 32 0.438942 6 Cl py + 35 -0.270574 6 Cl px 31 -0.256761 6 Cl px + 37 -0.223289 6 Cl pz 28 -0.210075 6 Cl py + 33 -0.211014 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.021684D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.411640 2 F pz 16 0.396384 2 F px + 14 0.317843 2 F pz 17 -0.314474 2 F py + 12 0.306065 2 F px 13 -0.242821 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.021681D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.507760 2 F px 12 0.392063 2 F px + 18 -0.387156 2 F pz 14 -0.298940 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.021510D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.555704 2 F py 13 0.429062 2 F py + 18 0.325763 2 F pz 14 0.251521 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.490287D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.527107 3 H s 6 -0.444579 1 C s + 24 0.361374 5 H s 9 -0.253015 1 C pz + 8 0.234263 1 C py 19 0.203959 3 H s + 5 -0.199299 1 C pz 4 0.150789 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.732592D-02 + MO Center= -2.8D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598025 1 C py 20 -0.464422 3 H s + 4 0.357930 1 C py 7 -0.242890 1 C px + 6 0.214053 1 C s 24 -0.213343 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.102796D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824761 5 H s 7 0.476499 1 C px + 9 0.398652 1 C pz 20 -0.394642 3 H s + 3 0.269041 1 C px 8 0.261192 1 C py + 6 -0.247305 1 C s 5 0.215073 1 C pz + 23 0.188994 5 H s 4 0.156562 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.030618D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.986517 4 H s 6 -1.291309 1 C s + 9 0.784634 1 C pz 7 -0.745103 1 C px + 3 -0.202413 1 C px 5 0.193383 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.238847D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.816072 6 Cl s 34 -1.673182 6 Cl s + 26 -0.434070 6 Cl s 4 -0.170075 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.325235D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.825497 6 Cl py 36 -0.749499 6 Cl py + 33 -0.513429 6 Cl pz 37 0.466093 6 Cl pz + 4 -0.435003 1 C py 31 -0.375810 6 Cl px + 35 0.341240 6 Cl px 8 0.330883 1 C py + 5 0.308140 1 C pz 30 -0.305381 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.596478D-01 + MO Center= 7.7D-01, -2.0D+00, 9.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.826576 6 Cl px 35 -0.765748 6 Cl px + 33 -0.747288 6 Cl pz 37 0.692469 6 Cl pz + 7 -0.442134 1 C px 9 0.423389 1 C pz + 3 0.275381 1 C px 21 0.269772 4 H s + 5 -0.248785 1 C pz 27 -0.240079 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.649610D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756170 6 Cl py 33 0.712855 6 Cl pz + 36 -0.702693 6 Cl py 31 0.684144 6 Cl px + 37 -0.662417 6 Cl pz 35 -0.635739 6 Cl px + 28 -0.219420 6 Cl py 29 -0.206854 6 Cl pz + 27 -0.198522 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.896112D-01 + MO Center= -9.8D-02, -2.0D-01, -1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.886420 1 C px 9 -0.872073 1 C pz + 3 -0.536645 1 C px 21 -0.536937 4 H s + 5 0.512073 1 C pz 31 0.456344 6 Cl px + 35 -0.429989 6 Cl px 6 0.355639 1 C s + 33 -0.322797 6 Cl pz 37 0.303658 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.762239D-01 + MO Center= 5.1D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.773521 1 C py 8 -0.720129 1 C py + 32 0.523727 6 Cl py 36 -0.518612 6 Cl py + 3 -0.366784 1 C px 7 0.363816 1 C px + 33 -0.345740 6 Cl pz 5 -0.341282 1 C pz + 37 0.342240 6 Cl pz 9 0.322959 1 C pz + + + center of mass + -------------- + x = 1.41102168 y = 0.40376478 z = 2.32313729 + + moments of inertia (a.u.) + ------------------ + 3070.691020859797 30.114498606293 -144.942931667520 + 30.114498606293 427.946672633692 -420.254695558109 + -144.942931667520 -420.254695558109 2825.394339906755 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.499431 0.000000 45.636841 + 1 0 1 0 -3.169267 0.000000 13.724614 + 1 0 0 1 -8.707133 0.000000 74.192692 + + 2 2 0 0 -25.225038 0.000000 116.379039 + 2 1 1 0 -8.207786 0.000000 1.037284 + 2 1 0 1 -11.210304 0.000000 182.137175 + 2 0 2 0 -136.045121 0.000000 1319.361228 + 2 0 1 1 -35.735281 0.000000 224.567541 + 2 0 0 2 -46.393543 0.000000 347.393076 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618214 0.842931 -1.237052 0.101843 -0.060287 -0.022697 + 2 F 1.937449 9.871055 4.935835 0.000039 0.000113 0.000104 + 3 H 0.353454 3.736175 0.915331 0.023402 0.069149 0.035312 + 4 H 0.766757 0.980634 -2.728244 -0.050582 0.009617 0.042491 + 5 H -3.332292 -0.066125 -2.802142 -0.075569 -0.016759 -0.056599 + 6 Cl 2.007127 -4.989597 2.459267 0.000867 -0.001833 0.001389 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26390599636943 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60092331 0.80307448 -1.25411666 2.000 + 2 2.33808174 11.10836478 5.74370381 1.720 + 3 0.49247023 4.16784547 1.19653224 1.300 + 4 0.71003524 1.02859180 -2.82482357 1.300 + 5 -3.67004832 -0.18296776 -3.34231931 1.300 + 6 2.39472504 -5.90680244 3.12511649 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.553 angstrom**2 + molecular volume = 96.644 angstrom**3 + G(cav/disp) = 1.668 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 519.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 519.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1676968346 2.64D-04 8.10D-05 519.9 + 2 -595.1676968481 8.10D-06 4.11D-06 520.2 + 3 -595.1676968531 2.43D-06 2.00D-06 520.4 + 4 -595.1676968535 9.67D-07 6.57D-07 520.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1676968535 + (electrostatic) solvation energy = 595.1676968535 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.167696853532 + One-electron energy = -918.406535515570 + Two-electron energy = 278.312325544378 + Nuclear repulsion energy = 38.826437785142 + COSMO energy = 6.100075332518 + + Time for solution = 0.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3638 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8893 + 11 -0.5089 + 12 -0.3982 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0881 + 20 0.0378 + 21 0.0576 + 22 0.3026 + 23 0.7296 + 24 0.8595 + 25 0.8666 + 26 0.8668 + 27 0.9033 + 28 0.9491 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192985D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461848D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565236 6 Cl s 30 0.554648 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892784D-01 + MO Center= -6.4D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602336 1 C s 2 0.240336 1 C s + 21 0.227856 4 H s 1 -0.205221 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.088771D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.456280 1 C s 5 0.296668 1 C pz + 3 -0.276753 1 C px 9 0.246230 1 C pz + 7 -0.238923 1 C px 21 -0.218344 4 H s + 22 -0.201418 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.982006D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334099 5 H s 9 -0.278835 1 C pz + 20 -0.259774 3 H s 7 -0.243914 1 C px + 5 -0.210598 1 C pz 8 -0.210359 1 C py + 3 -0.179774 1 C px 23 0.166781 5 H s + 4 -0.152369 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683091D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.480807 6 Cl px 31 0.455926 6 Cl px + 37 -0.323784 6 Cl pz 33 -0.307059 6 Cl pz + 27 -0.218156 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682988D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.425780 6 Cl pz 33 0.403711 6 Cl pz + 35 0.316001 6 Cl px 31 0.299629 6 Cl px + 36 0.241344 6 Cl py 32 0.228983 6 Cl py + 29 -0.193175 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682779D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.526922 6 Cl py 32 0.499337 6 Cl py + 28 -0.238961 6 Cl py 37 -0.230877 6 Cl pz + 33 -0.218688 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018765D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495064 2 F py 18 0.384818 2 F pz + 13 0.382244 2 F py 14 0.297122 2 F pz + 16 0.179728 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018692D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523770 2 F pz 14 0.404415 2 F pz + 17 -0.336371 2 F py 13 -0.259719 2 F py + 16 -0.194912 2 F px 12 -0.150496 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018690D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.595969 2 F px 12 0.460161 2 F px + 17 -0.259307 2 F py 13 -0.200216 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.806311D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597122 3 H s 24 0.395431 5 H s + 6 -0.328583 1 C s 19 0.251696 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.781713D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655143 1 C py 4 0.397449 1 C py + 20 -0.318032 3 H s 7 -0.198241 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.763732D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.659851 5 H s 7 0.456848 1 C px + 9 0.364178 1 C pz 3 0.292522 1 C px + 20 -0.288284 3 H s 5 0.226291 1 C pz + 23 0.194729 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.026284D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.957860 4 H s 6 -1.270324 1 C s + 9 0.813874 1 C pz 7 -0.680389 1 C px + 5 0.212506 1 C pz 3 -0.191016 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296398D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858423 6 Cl s 34 -1.713876 6 Cl s + 26 -0.443686 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595253D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932151 6 Cl py 36 -0.862671 6 Cl py + 33 -0.579247 6 Cl pz 37 0.536061 6 Cl pz + 31 -0.446206 6 Cl px 35 0.412957 6 Cl px + 28 -0.270842 6 Cl py 4 -0.258320 1 C py + 9 -0.210400 1 C pz 8 0.207805 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665917D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942547 6 Cl px 35 -0.875592 6 Cl px + 33 -0.811637 6 Cl pz 37 0.753979 6 Cl pz + 27 -0.273538 6 Cl px 29 0.235546 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668019D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769189 6 Cl py 33 0.726719 6 Cl pz + 36 -0.714623 6 Cl py 37 -0.675164 6 Cl pz + 31 0.662369 6 Cl px 35 -0.615379 6 Cl px + 28 -0.223220 6 Cl py 29 -0.210895 6 Cl pz + 27 -0.192220 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033441D-01 + MO Center= -3.6D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984573 1 C pz 7 0.926341 1 C px + 21 -0.594333 4 H s 3 -0.589501 1 C px + 5 0.578293 1 C pz 6 0.400301 1 C s + 22 -0.271398 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.491396D-01 + MO Center= -1.6D-01, 8.1D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.900104 1 C py 8 -0.777337 1 C py + 3 -0.447113 1 C px 7 0.429292 1 C px + 5 -0.305244 1 C pz 32 0.276307 6 Cl py + 36 -0.266874 6 Cl py 9 0.249273 1 C pz + 33 -0.190157 6 Cl pz 37 0.183645 6 Cl pz + + + center of mass + -------------- + x = 1.71708098 y = 0.27796001 z = 2.87493727 + + moments of inertia (a.u.) + ------------------ + 4023.080518590725 36.446280185414 -196.239659483211 + 36.446280185414 557.312276214756 -502.148799424943 + -196.239659483211 -502.148799424943 3705.055821742016 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105287 0.000000 55.679979 + 1 0 1 0 -2.800828 0.000000 9.391558 + 1 0 0 1 -9.984556 0.000000 92.325004 + + 2 2 0 0 -28.573722 0.000000 163.072257 + 2 1 1 0 -10.268449 0.000000 -6.158607 + 2 1 0 1 -16.902427 0.000000 263.459524 + 2 0 2 0 -168.688215 0.000000 1726.029253 + 2 0 1 1 -43.088031 0.000000 257.067850 + 2 0 0 2 -57.819930 0.000000 492.958471 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.600923 0.803074 -1.254117 0.055049 -0.045154 0.025695 + 2 F 2.338082 11.108365 5.743704 0.000027 0.000061 0.000067 + 3 H 0.492470 4.167845 1.196532 0.013891 0.049169 0.024511 + 4 H 0.710035 1.028592 -2.824824 -0.007225 0.009361 -0.001270 + 5 H -3.670048 -0.182968 -3.342319 -0.061770 -0.013140 -0.049321 + 6 Cl 2.394725 -5.906802 3.125116 0.000029 -0.000297 0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16769685353222 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57975502 0.75746860 -1.26695490 2.000 + 2 2.69859104 12.55001344 6.47685080 1.720 + 3 0.62157989 4.69115122 1.47064372 1.300 + 4 0.65251505 1.06704443 -2.93306329 1.300 + 5 -3.99598407 -0.34721796 -3.85928965 1.300 + 6 2.63128378 -6.82310301 3.47573504 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.121 angstrom**2 + molecular volume = 100.156 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 520.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 520.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0968417276 1.85D-04 7.99D-05 520.8 + 2 -595.0968417341 1.01D-05 8.24D-06 521.1 + 3 -595.0968417350 7.33D-06 5.67D-06 521.4 + 4 -595.0968417341 3.45D-06 2.64D-06 521.6 + 5 -595.0968417304 2.19D-06 1.92D-06 521.8 + 6 -595.0968417325 1.26D-06 8.90D-07 522.0 + 7 -595.0968417209 6.97D-07 4.92D-07 522.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0968417209 + (electrostatic) solvation energy = 595.0968417209 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.096841720931 + One-electron energy = -910.235775653842 + Two-electron energy = 274.307817211826 + Nuclear repulsion energy = 34.755744325930 + COSMO energy = 6.075372395155 + + Time for solution = 1.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3555 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3447 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1105 + 20 0.0194 + 21 0.0377 + 22 0.2964 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9176 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193408D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462685D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782028D-01 + MO Center= -5.7D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599379 1 C s 2 0.246197 1 C s + 21 0.227324 4 H s 1 -0.205761 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984410D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500838 1 C s 5 0.341467 1 C pz + 9 0.290441 1 C pz 3 -0.236459 1 C px + 21 -0.217657 4 H s 22 -0.213902 4 H s + 7 -0.198193 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684258D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493783 6 Cl py 32 0.467995 6 Cl py + 37 -0.298997 6 Cl pz 33 -0.283381 6 Cl pz + 28 -0.223956 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684077D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402616 6 Cl px 37 -0.385879 6 Cl pz + 31 0.381663 6 Cl px 33 -0.365803 6 Cl pz + 27 -0.182634 6 Cl px 29 0.175044 6 Cl pz + 36 -0.168869 6 Cl py 32 -0.160076 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684055D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413650 6 Cl px 31 0.392129 6 Cl px + 37 0.318159 6 Cl pz 33 0.301604 6 Cl pz + 36 0.259195 6 Cl py 32 0.245718 6 Cl py + 27 -0.187642 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.446851D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.487197 5 H s 7 -0.268546 1 C px + 9 -0.250603 1 C pz 20 -0.192704 3 H s + 23 0.190455 5 H s 3 -0.187622 1 C px + 5 -0.175545 1 C pz 8 -0.169703 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022996D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514846 2 F py 13 0.397518 2 F py + 18 0.368915 2 F pz 14 0.284843 2 F pz + 16 0.155923 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022912D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485662 2 F pz 14 0.374990 2 F pz + 16 -0.364985 2 F px 12 -0.281813 2 F px + 17 -0.237466 2 F py 13 -0.183352 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022910D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517634 2 F px 12 0.399677 2 F px + 17 -0.322519 2 F py 13 -0.249024 2 F py + 18 0.231317 2 F pz 14 0.178605 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.104903D-01 + MO Center= -8.8D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657616 3 H s 24 0.321076 5 H s + 19 0.304478 3 H s 6 -0.175812 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.939966D-02 + MO Center= -8.9D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551155 5 H s 7 0.372059 1 C px + 9 0.303443 1 C pz 8 0.291058 1 C py + 20 -0.262452 3 H s 3 0.259225 1 C px + 5 0.206385 1 C pz 4 0.197589 1 C py + 23 0.173587 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.770762D-02 + MO Center= -3.2D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603936 1 C py 4 0.361904 1 C py + 7 -0.331578 1 C px 3 -0.204153 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.964447D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894626 4 H s 6 -1.212406 1 C s + 9 0.824477 1 C pz 7 -0.614491 1 C px + 5 0.230880 1 C pz 3 -0.179277 1 C px + 8 -0.159963 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299738D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861673 6 Cl s 34 -1.716971 6 Cl s + 26 -0.444431 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657905D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993427 6 Cl py 36 -0.922479 6 Cl py + 33 -0.599677 6 Cl pz 37 0.556850 6 Cl pz + 31 -0.437752 6 Cl px 35 0.406491 6 Cl px + 28 -0.288342 6 Cl py 29 0.174056 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.667001D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914489 6 Cl px 35 -0.849557 6 Cl px + 33 -0.843505 6 Cl pz 37 0.783611 6 Cl pz + 27 -0.265392 6 Cl px 29 0.244792 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667132D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740157 6 Cl py 31 0.726737 6 Cl px + 33 0.695142 6 Cl pz 36 -0.687607 6 Cl py + 35 -0.675141 6 Cl px 37 -0.645789 6 Cl pz + 28 -0.214799 6 Cl py 27 -0.210905 6 Cl px + 29 -0.201736 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175897D-01 + MO Center= -4.3D-01, 3.8D-01, -4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073878 1 C pz 7 -0.802684 1 C px + 5 -0.696740 1 C pz 21 0.539454 4 H s + 3 0.524621 1 C px 6 -0.338198 1 C s + 22 0.270203 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228362D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847569 1 C py 8 -0.714140 1 C py + 19 0.681211 3 H s 20 -0.469767 3 H s + 5 0.205614 1 C pz 7 -0.205120 1 C px + 21 0.188270 4 H s + + + center of mass + -------------- + x = 1.93622594 y = 0.20839108 z = 3.24718213 + + moments of inertia (a.u.) + ------------------ + 5184.700405580214 12.456608843102 -241.458951084301 + 12.456608843102 679.862363086050 -661.928216098497 + -241.458951084301 -661.928216098497 4790.371153800144 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.628427 0.000000 62.818724 + 1 0 1 0 -1.845062 0.000000 6.913159 + 1 0 0 1 -9.896849 0.000000 104.455714 + + 2 2 0 0 -34.742142 0.000000 202.040387 + 2 1 1 0 -13.474036 0.000000 1.961128 + 2 1 0 1 -25.113898 0.000000 331.610368 + 2 0 2 0 -206.943436 0.000000 2235.664623 + 2 0 1 1 -52.869589 0.000000 327.752258 + 2 0 0 2 -70.815926 0.000000 618.209664 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.579755 0.757469 -1.266955 0.045550 -0.009435 0.039727 + 2 F 2.698591 12.550013 6.476851 0.000025 0.000067 0.000062 + 3 H 0.621580 4.691151 1.470644 0.003820 0.016937 0.007829 + 4 H 0.652515 1.067044 -2.933063 0.002475 0.005565 -0.006643 + 5 H -3.995984 -0.347218 -3.859290 -0.051888 -0.013034 -0.041053 + 6 Cl 2.631284 -6.823103 3.475735 0.000018 -0.000100 0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09684172093137 + neb: sum0a,sum0b,sum0,sum0_old= 0.20884579607414477 0.21067015221776925 0.21067015221776925 0.20884579607414477 4 F 3.1250000000000006E-003 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.20884579607414477 0.21067015221776925 0.20884579607414477 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47776114 1.02148831 -0.72564565 2.000 + 2 -0.01101740 4.41327638 1.56371321 1.720 + 3 0.25483599 2.12728486 0.57676923 1.300 + 4 0.50359586 0.98697736 -2.34797492 1.300 + 5 -2.27034532 0.77908857 -0.26012657 1.300 + 6 0.66776205 -1.53463739 0.74045088 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.167 angstrom**2 + molecular volume = 55.819 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 522.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 522.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5270229185 1.11D-03 2.69D-04 522.8 + 2 -595.5270229702 1.78D-05 1.37D-05 523.0 + 3 -595.5270229699 2.97D-06 2.31D-06 523.1 + 4 -595.5270229696 4.95D-07 3.77D-07 523.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5270229696 + (electrostatic) solvation energy = 595.5270229696 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.527022969619 + One-electron energy = -1044.136087671461 + Two-electron energy = 339.932227245935 + Nuclear repulsion energy = 101.748256229249 + COSMO energy = 6.928581226657 + + Time for solution = 0.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0520 + 2 -25.8301 + 3 -11.1079 + 4 -10.4536 + 5 -7.9180 + 6 -7.9131 + 7 -7.9130 + 8 -1.2808 + 9 -1.1578 + 10 -0.8700 + 11 -0.6533 + 12 -0.6176 + 13 -0.5006 + 14 -0.4243 + 15 -0.4151 + 16 -0.3706 + 17 -0.3678 + 18 -0.2901 + 19 0.2862 + 20 0.3339 + 21 0.3848 + 22 0.5074 + 23 0.7644 + 24 0.8285 + 25 0.8356 + 26 0.8897 + 27 0.9410 + 28 1.0244 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280833D+00 + MO Center= -2.3D-03, 2.2D+00, 7.8D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792436 2 F s 10 -0.245593 2 F s + 11 0.224654 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.157814D+00 + MO Center= 1.2D-01, -2.2D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.458904 6 Cl s 6 0.415791 1 C s + 26 -0.365463 6 Cl s 34 0.300416 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.700060D-01 + MO Center= -5.2D-03, 3.5D-02, -2.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573723 1 C s 34 -0.459149 6 Cl s + 30 -0.358205 6 Cl s 26 0.291470 6 Cl s + 1 -0.169805 1 C s 2 0.159673 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.532540D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.269566 1 C px 5 -0.248867 1 C pz + 21 0.226354 4 H s 7 0.224306 1 C px + 9 -0.213097 1 C pz 23 -0.187928 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.176166D-01 + MO Center= -1.5D-01, 6.3D-01, -1.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.207348 3 H s 5 0.206175 1 C pz + 3 0.202396 1 C px 4 0.185167 1 C py + 9 0.175964 1 C pz 7 0.174336 1 C px + 8 0.155712 1 C py 17 -0.153539 2 F py + 15 -0.152288 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.006126D-01 + MO Center= 1.2D-01, -1.7D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408989 6 Cl py 36 0.261058 6 Cl py + 34 -0.216585 6 Cl s 33 -0.214785 6 Cl pz + 4 -0.210700 1 C py 8 -0.191472 1 C py + 28 -0.190121 6 Cl py 31 -0.154588 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.243055D-01 + MO Center= 2.6D-01, -1.5D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445725 6 Cl pz 37 0.410795 6 Cl pz + 32 0.250221 6 Cl py 36 0.247052 6 Cl py + 17 0.214239 2 F py 29 -0.206177 6 Cl pz + 13 0.180125 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.151014D-01 + MO Center= 2.5D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512766 6 Cl px 35 0.487014 6 Cl px + 27 -0.237029 6 Cl px 33 -0.233065 6 Cl pz + 37 -0.224273 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.706052D-01 + MO Center= -6.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.427236 2 F pz 16 0.391073 2 F px + 14 -0.338627 2 F pz 12 0.310499 2 F px + 17 0.268868 2 F py 13 0.214055 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.678362D-01 + MO Center= -1.8D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.491033 2 F px 12 0.393069 2 F px + 18 0.349188 2 F pz 20 0.277710 3 H s + 14 0.273074 2 F pz 6 -0.169686 1 C s + 17 -0.160165 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.900990D-01 + MO Center= 3.2D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447165 2 F py 6 0.360366 1 C s + 13 0.349982 2 F py 18 0.271850 2 F pz + 36 -0.247224 6 Cl py 9 0.244672 1 C pz + 32 -0.224980 6 Cl py 4 0.218893 1 C py + 8 0.213878 1 C py 14 0.212606 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.862275D-01 + MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.835293 1 C s 34 -1.076966 6 Cl s + 8 -1.044516 1 C py 36 -0.976229 6 Cl py + 37 0.608004 6 Cl pz 24 -0.511476 5 H s + 35 0.463041 6 Cl px 22 -0.421169 4 H s + 9 0.391991 1 C pz 4 -0.282682 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.338757D-01 + MO Center= -4.1D-01, 4.6D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.784488 1 C s 24 -1.342863 5 H s + 22 -1.303340 4 H s 9 -0.616873 1 C pz + 7 -0.500861 1 C px 8 0.264732 1 C py + 36 0.264297 6 Cl py 30 0.258953 6 Cl s + 20 -0.171481 3 H s 5 -0.150742 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.847566D-01 + MO Center= -4.9D-01, 4.0D-01, -7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.969859 4 H s 24 -1.940299 5 H s + 7 -1.489194 1 C px 9 1.204978 1 C pz + 3 -0.207522 1 C px 20 -0.185479 3 H s + 5 0.159920 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.073512D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.712028 3 H s 6 -1.624324 1 C s + 9 -1.203696 1 C pz 8 -0.831364 1 C py + 7 -0.781742 1 C px 34 0.593223 6 Cl s + 15 -0.554575 2 F s 30 -0.500452 6 Cl s + 24 -0.409773 5 H s 17 0.333290 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.643695D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.465612 6 Cl s 30 1.363492 6 Cl s + 32 -0.752755 6 Cl py 36 0.562594 6 Cl py + 20 0.424109 3 H s 8 -0.399819 1 C py + 6 -0.368680 1 C s 26 -0.303895 6 Cl s + 31 0.233587 6 Cl px 33 0.224220 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.285302D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.016094 6 Cl pz 33 0.964033 6 Cl pz + 35 -0.675301 6 Cl px 31 0.631739 6 Cl px + 34 0.445205 6 Cl s 32 0.318131 6 Cl py + 29 -0.273760 6 Cl pz 30 -0.262306 6 Cl s + 6 -0.221945 1 C s 9 -0.207287 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356355D-01 + MO Center= 3.8D-01, -8.4D-01, 4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.024985 6 Cl px 31 1.007166 6 Cl px + 37 0.734530 6 Cl pz 33 -0.706313 6 Cl pz + 27 -0.286064 6 Cl px 24 -0.253974 5 H s + 22 0.246812 4 H s 29 0.200200 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.896582D-01 + MO Center= -3.0D-01, 6.9D-02, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.429695 6 Cl s 30 -1.048597 6 Cl s + 36 0.802648 6 Cl py 8 0.672809 1 C py + 20 -0.561452 3 H s 9 0.543387 1 C pz + 37 -0.542250 6 Cl pz 35 -0.530831 6 Cl px + 7 0.519717 1 C px 32 -0.472430 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.410015D-01 + MO Center= 3.0D-01, 2.2D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.523333 6 Cl s 20 1.445416 3 H s + 36 -1.344635 6 Cl py 30 0.974488 6 Cl s + 7 0.750857 1 C px 32 0.723756 6 Cl py + 3 -0.394552 1 C px 15 -0.379276 2 F s + 19 -0.339145 3 H s 24 0.274264 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.024373D+00 + MO Center= -3.7D-02, 6.7D-01, -3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.218871 1 C pz 7 -1.003273 1 C px + 8 -0.935601 1 C py 34 -0.714081 6 Cl s + 5 -0.582858 1 C pz 4 0.578043 1 C py + 21 0.573516 4 H s 22 0.534111 4 H s + 36 -0.504685 6 Cl py 24 -0.450624 5 H s + + + center of mass + -------------- + x = 0.23024371 y = 0.67200861 z = 0.65002636 + + moments of inertia (a.u.) + ------------------ + 488.661667790403 54.025209899830 -10.349277539317 + 54.025209899830 68.947230512342 -51.039055833685 + -10.349277539317 -51.039055833685 460.099831207058 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.75 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.86 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.352734 0.000000 6.874318 + 1 0 1 0 -2.563642 0.000000 23.652932 + 1 0 0 1 -1.621167 0.000000 20.275878 + + 2 2 0 0 -19.372114 0.000000 14.424049 + 2 1 1 0 0.684031 0.000000 -21.516558 + 2 1 0 1 -0.799703 0.000000 9.885753 + 2 0 2 0 -36.914736 0.000000 227.697053 + 2 0 1 1 -4.955788 0.000000 37.051847 + 2 0 0 2 -21.755446 0.000000 40.400023 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477761 1.021488 -0.725646 -0.003174 0.027066 0.045760 + 2 F -0.011017 4.413276 1.563713 -0.005171 -0.075840 -0.049970 + 3 H 0.254836 2.127285 0.576769 -0.016392 -0.093077 -0.020943 + 4 H 0.503596 0.986977 -2.347975 0.001008 -0.017155 0.074281 + 5 H -2.270345 0.779089 -0.260127 0.091237 -0.017240 0.023964 + 6 Cl 0.667762 -1.534637 0.740451 -0.067507 0.176246 -0.073092 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.52702296961945 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59982496 1.01584783 -1.16330112 2.000 + 2 0.48094008 4.75909090 2.77282768 1.720 + 3 -0.16655907 2.64876782 -0.09784105 1.300 + 4 0.81899462 0.93723948 -2.55196808 1.300 + 5 -2.29130371 0.70036263 -0.15572707 1.300 + 6 0.77296403 -1.83556138 1.22729688 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.727 angstrom**2 + molecular volume = 65.218 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 523.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 523.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5890465607 3.27D-04 8.01D-05 523.5 + 2 -595.5890465710 4.75D-06 2.59D-06 523.8 + 3 -595.5890465742 8.11D-07 6.51D-07 523.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5890465742 + (electrostatic) solvation energy = 595.5890465742 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589046574208 + One-electron energy = -1010.088872962411 + Two-electron energy = 322.972851145684 + Nuclear repulsion energy = 84.644696596228 + COSMO energy = 6.882278646292 + + Time for solution = 0.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0592 + 2 -25.8081 + 3 -11.2332 + 4 -10.4506 + 5 -7.9141 + 6 -7.9116 + 7 -7.9114 + 8 -1.2349 + 9 -1.0662 + 10 -0.9320 + 11 -0.6828 + 12 -0.5597 + 13 -0.4458 + 14 -0.4261 + 15 -0.4169 + 16 -0.3454 + 17 -0.3449 + 18 -0.3284 + 19 0.1222 + 20 0.2545 + 21 0.3812 + 22 0.4257 + 23 0.7299 + 24 0.8096 + 25 0.8403 + 26 0.8793 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234913D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828504 2 F s 10 -0.253187 2 F s + 11 0.229356 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066212D+00 + MO Center= 1.6D-01, -4.4D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.472553 6 Cl s 34 0.397029 6 Cl s + 26 -0.379605 6 Cl s 6 0.358560 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.319752D-01 + MO Center= -6.1D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540687 1 C s 34 -0.366154 6 Cl s + 30 -0.330530 6 Cl s 26 0.275092 6 Cl s + 2 0.182603 1 C s 1 -0.176148 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.828301D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309204 1 C px 7 0.277630 1 C px + 5 -0.254487 1 C pz 21 0.235264 4 H s + 9 -0.230981 1 C pz 23 -0.203508 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.597028D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316236 1 C py 8 0.273600 1 C py + 19 0.236995 3 H s 20 0.178400 3 H s + 5 0.172602 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.458128D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465886 6 Cl py 36 0.416325 6 Cl py + 28 -0.220165 6 Cl py 33 -0.207359 6 Cl pz + 37 -0.176735 6 Cl pz 9 0.163336 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261119D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.394769 6 Cl pz 31 0.389595 6 Cl px + 37 -0.370649 6 Cl pz 35 0.368320 6 Cl px + 29 0.184115 6 Cl pz 32 -0.183993 6 Cl py + 27 -0.181777 6 Cl px 36 -0.174952 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.169361D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415046 6 Cl px 35 0.392137 6 Cl px + 33 0.306869 6 Cl pz 37 0.285727 6 Cl pz + 32 0.203919 6 Cl py 27 -0.193512 6 Cl px + 36 0.194157 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.454442D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618803 2 F px 12 0.490092 2 F px + 18 -0.169190 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.449312D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534609 2 F py 13 0.423066 2 F py + 18 -0.326601 2 F pz 14 -0.259309 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283632D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487421 2 F pz 14 0.394145 2 F pz + 17 0.327744 2 F py 20 -0.322821 3 H s + 6 0.283476 1 C s 13 0.266313 2 F py + 8 0.209059 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.221997D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.563077 1 C pz 8 -0.510091 1 C py + 36 -0.449947 6 Cl py 7 0.408270 1 C px + 37 0.363372 6 Cl pz 6 0.319066 1 C s + 34 -0.313046 6 Cl s 4 -0.240386 1 C py + 5 0.235856 1 C pz 32 -0.219753 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544987D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.739899 1 C s 24 -1.187720 5 H s + 22 -1.119305 4 H s 8 -0.330892 1 C py + 9 -0.170420 1 C pz 7 -0.153417 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.812429D-01 + MO Center= -3.7D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.009341 4 H s 24 -1.934002 5 H s + 7 -1.489530 1 C px 9 1.171571 1 C pz + 3 -0.250511 1 C px 5 0.182823 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257437D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.047313 3 H s 6 -1.463626 1 C s + 8 -0.953041 1 C py 9 -0.641664 1 C pz + 7 -0.270667 1 C px 15 -0.225736 2 F s + 18 0.225192 2 F pz 30 -0.224754 6 Cl s + 4 -0.218747 1 C py 34 0.176636 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.299211D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662757 6 Cl s 34 -1.599688 6 Cl s + 32 -0.391172 6 Cl py 26 -0.382654 6 Cl s + 36 0.306564 6 Cl py 20 0.277997 3 H s + 33 0.246020 6 Cl pz 31 0.209256 6 Cl px + 6 -0.207202 1 C s 37 -0.190465 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.095604D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762394 6 Cl pz 37 -0.697333 6 Cl pz + 32 0.643342 6 Cl py 36 -0.573487 6 Cl py + 31 0.424771 6 Cl px 35 -0.378955 6 Cl px + 19 0.248388 3 H s 5 0.232856 1 C pz + 9 -0.228244 1 C pz 4 0.221790 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.403423D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007942 6 Cl px 35 -0.980545 6 Cl px + 37 0.704205 6 Cl pz 33 -0.687922 6 Cl pz + 24 -0.331099 5 H s 27 -0.287678 6 Cl px + 22 0.202537 4 H s 29 0.196315 6 Cl pz + 36 -0.195476 6 Cl py 32 0.169837 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.793433D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.170786 6 Cl py 34 0.998570 6 Cl s + 32 -0.885184 6 Cl py 9 -0.701003 1 C pz + 30 -0.703097 6 Cl s 35 -0.519590 6 Cl px + 8 0.503393 1 C py 37 -0.451410 6 Cl pz + 5 0.431212 1 C pz 31 0.383884 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.270132D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.069074 1 C py 37 -0.753233 6 Cl pz + 34 0.707623 6 Cl s 4 -0.552207 1 C py + 33 0.522419 6 Cl pz 35 -0.519296 6 Cl px + 30 -0.506235 6 Cl s 19 -0.455723 3 H s + 7 0.417168 1 C px 22 -0.367988 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048813D+00 + MO Center= -3.3D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.754020 1 C py 4 -0.685014 1 C py + 7 -0.592715 1 C px 3 0.530153 1 C px + 6 0.519747 1 C s 5 0.452151 1 C pz + 32 0.415851 6 Cl py 36 -0.372378 6 Cl py + 30 0.310185 6 Cl s 33 -0.305921 6 Cl pz + + + center of mass + -------------- + x = 0.39595414 y = 0.61947061 z = 1.14231800 + + moments of inertia (a.u.) + ------------------ + 674.027063247019 31.652833524881 -33.947071177676 + 31.652833524881 156.337778747780 -106.145900715861 + -33.947071177676 -106.145900715861 567.256486736832 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.073979 0.000000 12.231031 + 1 0 1 0 -2.579145 0.000000 22.008732 + 1 0 0 1 -3.502163 0.000000 36.034153 + + 2 2 0 0 -19.449505 0.000000 20.346084 + 2 1 1 0 -1.570376 0.000000 -8.454763 + 2 1 0 1 -2.660420 0.000000 30.598962 + 2 0 2 0 -41.111080 0.000000 275.694948 + 2 0 1 1 -11.172836 0.000000 70.617562 + 2 0 0 2 -26.671852 0.000000 109.469522 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.599825 1.015848 -1.163301 -0.031316 -0.014111 -0.072308 + 2 F 0.480940 4.759091 2.772828 0.001806 0.001471 0.007941 + 3 H -0.166559 2.648768 -0.097841 -0.025148 -0.023429 -0.028545 + 4 H 0.818995 0.937239 -2.551968 0.020959 0.020960 0.041862 + 5 H -2.291304 0.700363 -0.155727 0.046649 0.017701 0.051406 + 6 Cl 0.772964 -1.835561 1.227297 -0.012951 -0.002592 -0.000356 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58904657420806 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58782631 1.00072303 -1.09726246 2.000 + 2 1.08463217 6.07374233 3.34418322 1.720 + 3 -0.26403034 2.74889366 0.09216206 1.300 + 4 0.76626463 0.96264556 -2.66805854 1.300 + 5 -2.63775444 0.67831418 -0.76631566 1.300 + 6 0.98439835 -2.63482783 1.48916941 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.143 angstrom**2 + molecular volume = 71.461 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 524.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 524.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5803287261 3.26D-04 1.27D-04 524.2 + 2 -595.5803287376 5.30D-06 2.97D-06 524.5 + 3 -595.5803287361 8.52D-07 5.34D-07 524.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5803287361 + (electrostatic) solvation energy = 595.5803287361 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580328736081 + One-electron energy = -978.588783482435 + Two-electron energy = 307.374156945148 + Nuclear repulsion energy = 69.302717036489 + COSMO energy = 6.331580764717 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0509 + 2 -25.7713 + 3 -11.3147 + 4 -10.4387 + 5 -7.9019 + 6 -7.9004 + 7 -7.9003 + 8 -1.2085 + 9 -1.0162 + 10 -0.9564 + 11 -0.6695 + 12 -0.5885 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0383 + 20 0.2503 + 21 0.3100 + 22 0.3384 + 23 0.7149 + 24 0.7936 + 25 0.8142 + 26 0.8761 + 27 0.9351 + 28 0.9991 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208457D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840038 2 F s 10 -0.254252 2 F s + 11 0.226370 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016230D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498593 6 Cl s 34 0.452344 6 Cl s + 26 -0.402975 6 Cl s 6 0.309253 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.564007D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548197 1 C s 34 -0.299611 6 Cl s + 30 -0.286896 6 Cl s 26 0.240168 6 Cl s + 2 0.202978 1 C s 1 -0.184335 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.694628D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346127 1 C px 7 0.283093 1 C px + 21 0.238732 4 H s 5 -0.231157 1 C pz + 23 -0.203426 5 H s 9 -0.187681 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.885112D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295048 1 C py 19 0.253473 3 H s + 8 0.243159 1 C py 5 0.240710 1 C pz + 20 0.199857 3 H s 9 0.193979 1 C pz + 3 0.164012 1 C px 23 -0.150688 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.219715D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442033 6 Cl py 36 0.428874 6 Cl py + 33 -0.217694 6 Cl pz 28 -0.210280 6 Cl py + 37 -0.211162 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.158794D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477854 6 Cl px 35 0.456455 6 Cl px + 33 -0.330060 6 Cl pz 37 -0.315012 6 Cl pz + 27 -0.223883 6 Cl px 29 0.154642 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.150766D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.397265 6 Cl pz 37 0.379777 6 Cl pz + 32 0.303513 6 Cl py 31 0.292107 6 Cl px + 36 0.288320 6 Cl py 35 0.279313 6 Cl px + 29 -0.186337 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187857D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618801 2 F px 12 0.483498 2 F px + 18 -0.150481 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187179D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461123 2 F py 18 -0.456427 2 F pz + 13 0.360330 2 F py 14 -0.356617 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125117D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432113 2 F py 18 0.429172 2 F pz + 13 0.335656 2 F py 14 0.333206 2 F pz + 20 -0.238806 3 H s 16 0.192288 2 F px + 6 0.175954 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.826759D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496516 1 C py 9 -0.416970 1 C pz + 6 -0.324015 1 C s 36 0.305200 6 Cl py + 4 0.284930 1 C py 7 -0.269994 1 C px + 5 -0.237537 1 C pz 32 0.211066 6 Cl py + 37 -0.209999 6 Cl pz 3 -0.153513 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.503121D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.729770 1 C s 24 -1.212239 5 H s + 22 -1.122623 4 H s 9 -0.393892 1 C pz + 7 -0.275857 1 C px 20 -0.202203 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.099841D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.769186 3 H s 6 -0.946353 1 C s + 8 -0.876557 1 C py 9 -0.534440 1 C pz + 7 -0.375323 1 C px 24 -0.297206 5 H s + 4 -0.236123 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.383972D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.686251 4 H s 24 -1.526332 5 H s + 7 -1.305165 1 C px 9 0.867259 1 C pz + 20 -0.276762 3 H s 3 -0.274047 1 C px + 5 0.179744 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148597D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755512 6 Cl s 34 -1.641849 6 Cl s + 26 -0.412283 6 Cl s 32 -0.251578 6 Cl py + 36 0.218132 6 Cl py 4 -0.169922 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.936344D-01 + MO Center= 2.2D-01, -7.4D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.755030 6 Cl pz 37 -0.680465 6 Cl pz + 32 0.521207 6 Cl py 36 -0.461696 6 Cl py + 9 -0.405972 1 C pz 31 0.372435 6 Cl px + 5 0.338694 1 C pz 35 -0.335690 6 Cl px + 8 -0.319761 1 C py 19 0.280109 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.141937D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.003334 6 Cl px 35 -0.921246 6 Cl px + 33 -0.567589 6 Cl pz 37 0.526963 6 Cl pz + 7 -0.476314 1 C px 27 -0.291051 6 Cl px + 9 0.287369 1 C pz 21 0.208498 4 H s + 24 -0.195063 5 H s 3 0.189871 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.760645D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076525 6 Cl py 32 1.017360 6 Cl py + 9 0.468947 1 C pz 34 -0.402615 6 Cl s + 21 0.378750 4 H s 23 0.351577 5 H s + 30 0.340955 6 Cl s 28 -0.288041 6 Cl py + 35 0.265659 6 Cl px 5 -0.249449 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.350514D-01 + MO Center= 2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745073 6 Cl pz 8 0.714573 1 C py + 33 0.692274 6 Cl pz 9 0.527974 1 C pz + 35 -0.503945 6 Cl px 5 -0.472502 1 C pz + 31 0.465314 6 Cl px 7 0.442071 1 C px + 19 -0.408584 3 H s 3 -0.357959 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.991476D-01 + MO Center= -2.4D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.937727 1 C py 4 -0.784914 1 C py + 9 -0.653490 1 C pz 5 0.557758 1 C pz + 7 0.434597 1 C px 21 -0.336600 4 H s + 32 0.329448 6 Cl py 6 0.321382 1 C s + 19 -0.298615 3 H s 24 0.255794 5 H s + + + center of mass + -------------- + x = 0.66419664 y = 0.57525657 z = 1.43603590 + + moments of inertia (a.u.) + ------------------ + 1111.789977143452 0.752718948027 -62.061402156791 + 0.752718948027 207.588808042099 -175.656295833530 + -62.061402156791 -175.656295833530 979.443925544418 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.123179 0.000000 20.833983 + 1 0 1 0 -3.278567 0.000000 20.265800 + 1 0 0 1 -4.896891 0.000000 45.487742 + + 2 2 0 0 -20.169147 0.000000 36.749385 + 2 1 1 0 -5.266323 0.000000 9.889859 + 2 1 0 1 -4.547061 0.000000 61.388367 + 2 0 2 0 -58.242100 0.000000 464.984406 + 2 0 1 1 -17.988107 0.000000 106.679191 + 2 0 0 2 -30.599979 0.000000 153.289866 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587826 1.000723 -1.097262 0.001186 -0.048974 -0.050178 + 2 F 1.084632 6.073742 3.344183 0.004805 0.010247 0.011216 + 3 H -0.264030 2.748894 0.092162 -0.017184 0.028704 -0.001717 + 4 H 0.766265 0.962646 -2.668059 0.024602 0.023370 -0.008026 + 5 H -2.637754 0.678314 -0.766316 -0.026389 0.022248 0.025933 + 6 Cl 0.984398 -2.634828 1.489169 0.012979 -0.035596 0.022773 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58032873608067 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55471726 0.95409964 -1.05417660 2.000 + 2 1.04994564 7.51473155 3.51306033 1.720 + 3 -0.03582606 2.94201165 0.39231284 1.300 + 4 0.75067401 0.97631840 -2.68111767 1.300 + 5 -2.67286248 0.37584130 -1.90755731 1.300 + 6 1.01053620 -3.08537423 1.48468980 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.918 angstrom**2 + molecular volume = 77.183 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 524.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 524.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5177912157 3.27D-04 1.05D-04 525.0 + 2 -595.5177912295 1.84D-05 1.33D-05 525.2 + 3 -595.5177912251 5.06D-06 3.90D-06 525.4 + 4 -595.5177912296 1.44D-06 1.13D-06 525.6 + 5 -595.5177912341 4.11D-07 3.16D-07 525.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5177912341 + (electrostatic) solvation energy = 595.5177912341 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.517791234116 + One-electron energy = -962.791450408583 + Two-electron energy = 299.653683390675 + Nuclear repulsion energy = 61.672220561653 + COSMO energy = 5.947755222139 + + Time for solution = 0.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0449 + 2 -25.7521 + 3 -11.3533 + 4 -10.4325 + 5 -7.8956 + 6 -7.8943 + 7 -7.8943 + 8 -1.1972 + 9 -1.0010 + 10 -0.9377 + 11 -0.6006 + 12 -0.5868 + 13 -0.4124 + 14 -0.4110 + 15 -0.4106 + 16 -0.3064 + 17 -0.3064 + 18 -0.3047 + 19 0.0098 + 20 0.1936 + 21 0.2672 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8176 + 26 0.8849 + 27 0.9338 + 28 1.0043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197230D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842720 2 F s 10 -0.254355 2 F s + 11 0.224789 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.001044D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543791 6 Cl s 34 0.508002 6 Cl s + 26 -0.442634 6 Cl s 6 0.200265 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.376875D-01 + MO Center= -1.6D-01, 3.4D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.606268 1 C s 2 0.216688 1 C s + 1 -0.199334 1 C s 34 -0.195853 6 Cl s + 30 -0.184261 6 Cl s 21 0.160876 4 H s + 26 0.155356 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.006199D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.389810 1 C px 7 0.324500 1 C px + 23 -0.226100 5 H s 21 0.198552 4 H s + 24 -0.193560 5 H s 22 0.151697 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.867555D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328392 1 C pz 9 0.288849 1 C pz + 19 0.229140 3 H s 4 0.217832 1 C py + 20 0.215427 3 H s 8 0.206916 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.124400D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423707 6 Cl pz 37 0.415878 6 Cl pz + 32 -0.298569 6 Cl py 36 -0.299523 6 Cl py + 29 -0.200690 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.110438D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.560989 6 Cl px 35 0.541148 6 Cl px + 27 -0.263483 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.106392D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422714 6 Cl py 36 0.411271 6 Cl py + 33 0.369777 6 Cl pz 37 0.353254 6 Cl pz + 28 -0.199470 6 Cl py 29 -0.172859 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.064342D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596848 2 F px 12 0.462335 2 F px + 17 -0.221931 2 F py 13 -0.171963 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.064178D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532929 2 F pz 14 0.412809 2 F pz + 17 -0.294124 2 F py 16 -0.231926 2 F px + 13 -0.227897 2 F py 12 -0.179677 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.047348D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535754 2 F py 13 0.413522 2 F py + 18 0.347537 2 F pz 14 0.268156 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.846729D-03 + MO Center= -1.4D-01, 8.2D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.491278 1 C py 6 -0.415857 1 C s + 9 -0.350724 1 C pz 4 0.304438 1 C py + 36 0.266635 6 Cl py 5 -0.220676 1 C pz + 32 0.204547 6 Cl py 7 -0.169387 1 C px + 37 -0.163979 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.936261D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.228899 1 C s 20 -1.063275 3 H s + 24 -0.771858 5 H s 8 0.480304 1 C py + 7 -0.280056 1 C px 22 -0.231171 4 H s + 4 0.182933 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.672435D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.347386 5 H s 20 -0.894665 3 H s + 7 0.748705 1 C px 9 0.623508 1 C pz + 8 0.578945 1 C py 6 -0.397494 1 C s + 3 0.230568 1 C px 5 0.188754 1 C pz + 4 0.183152 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.962806D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904159 4 H s 6 -1.068685 1 C s + 9 0.819984 1 C pz 7 -0.789152 1 C px + 3 -0.202535 1 C px 5 0.202018 1 C pz + 24 -0.200440 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.116318D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767643 6 Cl s 34 -1.641767 6 Cl s + 26 -0.417712 6 Cl s 32 -0.197809 6 Cl py + 4 -0.183472 1 C py 36 0.183595 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.001683D-01 + MO Center= 2.7D-01, -1.0D+00, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.801226 6 Cl px 35 -0.726575 6 Cl px + 33 -0.649174 6 Cl pz 37 0.590163 6 Cl pz + 7 -0.458581 1 C px 9 0.406121 1 C pz + 3 0.330430 1 C px 21 0.318505 4 H s + 5 -0.275259 1 C pz 27 -0.233438 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.175739D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725018 6 Cl pz 37 -0.674916 6 Cl pz + 32 0.665867 6 Cl py 31 0.635652 6 Cl px + 36 -0.616749 6 Cl py 35 -0.591757 6 Cl px + 9 -0.224525 1 C pz 29 -0.209975 6 Cl pz + 28 -0.192925 6 Cl py 27 -0.184081 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.848760D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965446 6 Cl py 36 -0.940319 6 Cl py + 33 -0.528400 6 Cl pz 37 0.511105 6 Cl pz + 31 -0.390430 6 Cl px 35 0.381094 6 Cl px + 28 -0.276944 6 Cl py 30 0.238460 6 Cl s + 34 -0.238742 6 Cl s 4 -0.210972 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.338107D-01 + MO Center= -1.4D-01, -1.3D-01, -2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870071 1 C px 9 -0.845630 1 C pz + 35 -0.552319 6 Cl px 5 0.533154 1 C pz + 3 -0.524216 1 C px 31 0.514289 6 Cl px + 37 0.465879 6 Cl pz 21 -0.458095 4 H s + 33 -0.448859 6 Cl pz 6 0.243880 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.004309D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.736693 1 C pz 4 0.630124 1 C py + 8 -0.614549 1 C py 7 0.611394 1 C px + 3 -0.515978 1 C px 5 -0.509832 1 C pz + 34 -0.494706 6 Cl s 23 0.416101 5 H s + 30 0.375822 6 Cl s 19 0.313364 3 H s + + + center of mass + -------------- + x = 0.67624500 y = 0.73419806 z = 1.47528675 + + moments of inertia (a.u.) + ------------------ + 1575.108684858884 0.115084881877 -63.825189605560 + 0.115084881877 222.363699742342 -252.371628380324 + -63.825189605560 -252.371628380324 1425.875107234863 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.169617 0.000000 21.342308 + 1 0 1 0 -4.359721 0.000000 25.199991 + 1 0 0 1 -5.443889 0.000000 46.335848 + + 2 2 0 0 -20.576507 0.000000 36.836847 + 2 1 1 0 -5.811456 0.000000 14.453928 + 2 1 0 1 -3.597827 0.000000 65.282917 + 2 0 2 0 -80.048859 0.000000 685.284516 + 2 0 1 1 -23.704108 0.000000 151.508234 + 2 0 0 2 -31.594957 0.000000 166.196307 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.554717 0.954100 -1.054177 0.025173 -0.057245 0.011110 + 2 F 1.049946 7.514732 3.513060 0.001193 0.005493 0.003896 + 3 H -0.035826 2.942012 0.392313 0.024887 0.081419 0.036060 + 4 H 0.750674 0.976318 -2.681118 0.000646 0.016497 -0.023757 + 5 H -2.672862 0.375841 -1.907557 -0.065792 -0.010758 -0.049635 + 6 Cl 1.010536 -3.085374 1.484690 0.013893 -0.035407 0.022325 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51779123411620 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64597432 0.91609032 -1.17824041 2.000 + 2 1.59728752 8.65363929 4.16026869 1.720 + 3 0.20429787 3.34949968 0.59439190 1.300 + 4 0.77032637 1.00023003 -2.71696940 1.300 + 5 -3.02378335 -0.03436053 -2.31615871 1.300 + 6 1.54500538 -4.07393578 1.75398561 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.336 angstrom**2 + molecular volume = 85.654 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 525.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 525.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3738977514 3.31D-04 1.20D-04 526.0 + 2 -595.3738977757 1.52D-05 6.79D-06 526.2 + 3 -595.3738977883 2.24D-06 1.21D-06 526.4 + 4 -595.3738977768 5.15D-07 3.32D-07 526.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3738977768 + (electrostatic) solvation energy = 595.3738977768 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.373897776783 + One-electron energy = -943.148901786671 + Two-electron energy = 290.299293450788 + Nuclear repulsion energy = 51.540619850270 + COSMO energy = 5.935090708831 + + Time for solution = 0.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9929 + 2 -25.7450 + 3 -11.3986 + 4 -10.3816 + 5 -7.8446 + 6 -7.8443 + 7 -7.8442 + 8 -1.1927 + 9 -0.9561 + 10 -0.9291 + 11 -0.5824 + 12 -0.5338 + 13 -0.3768 + 14 -0.3752 + 15 -0.3734 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0292 + 20 0.0699 + 21 0.1776 + 22 0.2825 + 23 0.7115 + 24 0.8252 + 25 0.8366 + 26 0.8564 + 27 0.9056 + 28 0.9926 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192689D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843329 2 F s 10 -0.254356 2 F s + 11 0.224311 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.561104D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546446 6 Cl s 34 0.545240 6 Cl s + 26 -0.454876 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.291208D-01 + MO Center= -1.3D-01, 3.9D-01, -8.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619649 1 C s 2 0.229640 1 C s + 1 -0.204569 1 C s 21 0.191356 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.823717D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360100 1 C px 7 0.312586 1 C px + 6 -0.234337 1 C s 21 0.218265 4 H s + 24 -0.193485 5 H s 5 -0.183597 1 C pz + 22 0.172826 4 H s 23 -0.168371 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.338262D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304623 1 C pz 5 0.287980 1 C pz + 8 0.244109 1 C py 20 0.245173 3 H s + 4 0.210418 1 C py 19 0.187678 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.768066D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511316 6 Cl px 31 0.495695 6 Cl px + 27 -0.236032 6 Cl px 36 0.200249 6 Cl py + 32 0.192399 6 Cl py 37 -0.176373 6 Cl pz + 33 -0.169916 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.752152D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546263 6 Cl pz 33 0.529021 6 Cl pz + 29 -0.252018 6 Cl pz 35 0.160371 6 Cl px + 31 0.153698 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.733674D-01 + MO Center= 7.8D-01, -2.1D+00, 8.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.528578 6 Cl py 32 0.506521 6 Cl py + 28 -0.241977 6 Cl py 35 -0.209736 6 Cl px + 31 -0.200541 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016185D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.498224 2 F px 12 0.384846 2 F px + 17 -0.312805 2 F py 18 0.281520 2 F pz + 13 -0.241626 2 F py 14 0.217454 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016167D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.472646 2 F pz 16 -0.398026 2 F px + 14 0.365089 2 F pz 12 -0.307451 2 F px + 17 -0.208585 2 F py 13 -0.161122 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013202D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532743 2 F py 13 0.411284 2 F py + 18 0.350158 2 F pz 14 0.270320 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.924897D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.412334 1 C py 6 0.407806 1 C s + 9 0.338426 1 C pz 20 -0.306643 3 H s + 4 -0.268070 1 C py 24 -0.234508 5 H s + 5 0.230990 1 C pz 7 0.152185 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.988704D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.732898 3 H s 6 -0.609887 1 C s + 24 0.466379 5 H s 8 -0.460039 1 C py + 4 -0.251382 1 C py 7 0.248334 1 C px + 19 0.190035 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.776251D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.033307 5 H s 20 -0.583813 3 H s + 7 0.558565 1 C px 9 0.468474 1 C pz + 8 0.426441 1 C py 6 -0.341577 1 C s + 3 0.250606 1 C px 5 0.200434 1 C pz + 4 0.197861 1 C py 23 0.157298 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.824991D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894821 4 H s 6 -1.185562 1 C s + 7 -0.755611 1 C px 9 0.753684 1 C pz + 3 -0.211672 1 C px 5 0.193385 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.115306D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.721538 6 Cl s 34 -1.579716 6 Cl s + 26 -0.413080 6 Cl s 4 -0.289651 1 C py + 5 0.184446 1 C pz 8 0.159512 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.252120D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.796655 6 Cl py 36 -0.703045 6 Cl py + 33 -0.582712 6 Cl pz 37 0.517270 6 Cl pz + 30 -0.499892 6 Cl s 34 0.482521 6 Cl s + 4 -0.417749 1 C py 8 0.288328 1 C py + 7 -0.262238 1 C px 3 0.242079 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.365632D-01 + MO Center= 3.8D-01, -1.2D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.781120 6 Cl px 35 -0.713634 6 Cl px + 9 0.605583 1 C pz 33 -0.564353 6 Cl pz + 37 0.520835 6 Cl pz 7 -0.505952 1 C px + 5 -0.430810 1 C pz 21 0.336439 4 H s + 3 0.305680 1 C px 27 -0.227696 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.564125D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.725197 6 Cl px 32 0.708097 6 Cl py + 33 0.678576 6 Cl pz 35 -0.675288 6 Cl px + 36 -0.658500 6 Cl py 37 -0.631735 6 Cl pz + 27 -0.210266 6 Cl px 28 -0.205359 6 Cl py + 29 -0.196745 6 Cl pz 9 -0.175435 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.056022D-01 + MO Center= 2.6D-02, -5.1D-01, 3.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.840024 1 C pz 7 -0.736439 1 C px + 33 0.543225 6 Cl pz 5 -0.539396 1 C pz + 31 -0.530552 6 Cl px 37 -0.521731 6 Cl pz + 35 0.512943 6 Cl px 21 0.446879 4 H s + 3 0.443837 1 C px 6 -0.244575 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.926473D-01 + MO Center= -3.8D-01, 6.5D-01, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.933737 3 H s 24 0.895622 5 H s + 7 0.882127 1 C px 8 0.858252 1 C py + 9 0.643836 1 C pz 4 -0.589212 1 C py + 3 -0.569624 1 C px 19 0.480435 3 H s + 5 -0.447992 1 C pz 23 -0.370083 5 H s + + + center of mass + -------------- + x = 1.08066820 y = 0.54045920 z = 1.76488874 + + moments of inertia (a.u.) + ------------------ + 2256.684102693750 3.325119386756 -103.631398263739 + 3.325119386756 317.603600612256 -354.684463517522 + -103.631398263739 -354.684463517522 2071.550836011236 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.34 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.631185 0.000000 34.715674 + 1 0 1 0 -3.505017 0.000000 18.437756 + 1 0 0 1 -7.056836 0.000000 55.751995 + + 2 2 0 0 -22.711021 0.000000 75.823757 + 2 1 1 0 -7.405533 0.000000 15.406928 + 2 1 0 1 -6.853962 0.000000 115.473620 + 2 0 2 0 -106.056852 0.000000 973.373571 + 2 0 1 1 -29.496409 0.000000 195.414219 + 2 0 0 2 -37.198352 0.000000 229.499752 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.645974 0.916090 -1.178240 0.042731 -0.064013 -0.010809 + 2 F 1.597288 8.653639 4.160269 0.000229 0.000836 0.000561 + 3 H 0.204298 3.349500 0.594392 0.032842 0.084240 0.040422 + 4 H 0.770326 1.000230 -2.716969 0.000285 0.016303 -0.013824 + 5 H -3.023783 -0.034361 -2.316159 -0.080467 -0.024571 -0.056217 + 6 Cl 1.545005 -4.073936 1.753986 0.004381 -0.012794 0.039868 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37389777678300 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61791679 0.84274561 -1.23709964 2.000 + 2 1.93740017 9.87090447 4.93573682 1.720 + 3 0.35351008 3.73633855 0.91540731 1.300 + 4 0.76662535 0.98066032 -2.72812110 1.300 + 5 -3.33248720 -0.06616286 -2.80225278 1.300 + 6 2.00708256 -4.98949109 2.45919016 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.981 angstrom**2 + molecular volume = 91.773 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 526.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 526.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2637942250 6.21D-04 2.63D-04 526.8 + 2 -595.2637942755 7.66D-05 3.78D-05 527.0 + 3 -595.2637942808 1.92D-05 1.02D-05 527.2 + 4 -595.2637942814 6.24D-06 4.44D-06 527.4 + 5 -595.2637942941 2.50D-06 1.95D-06 527.6 + 6 -595.2637942977 1.13D-06 9.07D-07 527.7 + 7 -595.2637942955 5.23D-07 4.17D-07 527.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2637942955 + (electrostatic) solvation energy = 595.2637942955 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.263794295534 + One-electron energy = -929.068167904848 + Two-electron energy = 283.484430070308 + Nuclear repulsion energy = 44.294608009958 + COSMO energy = 6.025335529049 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9801 + 2 -25.7452 + 3 -11.3859 + 4 -10.3695 + 5 -7.8324 + 6 -7.8324 + 7 -7.8324 + 8 -1.1932 + 9 -0.9475 + 10 -0.9105 + 11 -0.5436 + 12 -0.4624 + 13 -0.3697 + 14 -0.3696 + 15 -0.3688 + 16 -0.3021 + 17 -0.3021 + 18 -0.3021 + 19 -0.0549 + 20 0.0373 + 21 0.1102 + 22 0.3030 + 23 0.7239 + 24 0.8325 + 25 0.8596 + 26 0.8650 + 27 0.8895 + 28 0.9762 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193249D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.475371D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564194 6 Cl s 30 0.554926 6 Cl s + 26 -0.465162 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.104858D-01 + MO Center= -9.5D-02, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615262 1 C s 2 0.238350 1 C s + 21 0.220062 4 H s 1 -0.206800 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.436423D-01 + MO Center= -5.7D-01, 4.3D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.358651 1 C s 3 0.326200 1 C px + 7 0.283364 1 C px 5 -0.237208 1 C pz + 21 0.218958 4 H s 24 -0.190527 5 H s + 9 -0.183035 1 C pz 22 0.178825 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.623964D-01 + MO Center= -4.2D-01, 7.5D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.303552 1 C pz 20 0.268343 3 H s + 5 0.257138 1 C pz 8 0.226762 1 C py + 24 -0.219430 5 H s 7 0.192156 1 C px + 4 0.178243 1 C py 19 0.157235 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.696911D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.432628 6 Cl pz 33 0.410869 6 Cl pz + 35 -0.388777 6 Cl px 31 -0.369763 6 Cl px + 29 -0.196530 6 Cl pz 27 0.176810 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.695635D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.350715 6 Cl py 35 0.337430 6 Cl px + 32 0.333576 6 Cl py 31 0.320883 6 Cl px + 37 0.318706 6 Cl pz 33 0.303081 6 Cl pz + 28 -0.159505 6 Cl py 27 -0.153442 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.687865D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.463172 6 Cl py 32 0.438843 6 Cl py + 35 -0.270846 6 Cl px 31 -0.257021 6 Cl px + 37 -0.223168 6 Cl pz 28 -0.210028 6 Cl py + 33 -0.210895 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.021361D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.412107 2 F pz 16 0.395601 2 F px + 14 0.318204 2 F pz 17 -0.314849 2 F py + 12 0.305460 2 F px 13 -0.243111 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.021358D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.508355 2 F px 12 0.392523 2 F px + 18 -0.386515 2 F pz 14 -0.298445 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.021187D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.555590 2 F py 13 0.428974 2 F py + 18 0.325933 2 F pz 14 0.251652 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.492301D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.526976 3 H s 6 -0.444524 1 C s + 24 0.361322 5 H s 9 -0.252933 1 C pz + 8 0.234400 1 C py 19 0.203946 3 H s + 5 -0.199275 1 C pz 4 0.150881 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.728323D-02 + MO Center= -2.8D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598038 1 C py 20 -0.464647 3 H s + 4 0.357899 1 C py 7 -0.242757 1 C px + 6 0.214085 1 C s 24 -0.213174 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.102047D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824665 5 H s 7 0.476470 1 C px + 9 0.398572 1 C pz 20 -0.394494 3 H s + 3 0.269081 1 C px 8 0.260939 1 C py + 6 -0.247259 1 C s 5 0.215046 1 C pz + 23 0.189056 5 H s 4 0.156440 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.029568D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.987199 4 H s 6 -1.291858 1 C s + 9 0.784833 1 C pz 7 -0.745156 1 C px + 3 -0.202457 1 C px 5 0.193466 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.239091D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.816012 6 Cl s 34 -1.673124 6 Cl s + 26 -0.434056 6 Cl s 4 -0.170192 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.325286D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.825371 6 Cl py 36 -0.749369 6 Cl py + 33 -0.513492 6 Cl pz 37 0.466140 6 Cl pz + 4 -0.435172 1 C py 31 -0.375627 6 Cl px + 35 0.341067 6 Cl px 8 0.331030 1 C py + 5 0.308060 1 C pz 30 -0.305670 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.596338D-01 + MO Center= 7.7D-01, -2.0D+00, 9.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.825326 6 Cl px 35 -0.764571 6 Cl px + 33 -0.746397 6 Cl pz 37 0.691628 6 Cl pz + 7 -0.444466 1 C px 9 0.425888 1 C pz + 3 0.276657 1 C px 21 0.271394 4 H s + 5 -0.250113 1 C pz 27 -0.239717 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.649901D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756162 6 Cl py 33 0.712627 6 Cl pz + 36 -0.702685 6 Cl py 31 0.684374 6 Cl px + 37 -0.662206 6 Cl pz 35 -0.635953 6 Cl px + 28 -0.219418 6 Cl py 29 -0.206788 6 Cl pz + 27 -0.198589 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.894946D-01 + MO Center= -9.5D-02, -2.1D-01, -1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.885199 1 C px 9 -0.871163 1 C pz + 3 -0.535636 1 C px 21 -0.536629 4 H s + 5 0.511182 1 C pz 31 0.458327 6 Cl px + 35 -0.431823 6 Cl px 6 0.355789 1 C s + 33 -0.325098 6 Cl pz 37 0.305801 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.762234D-01 + MO Center= 5.1D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.773991 1 C py 8 -0.720764 1 C py + 32 0.523847 6 Cl py 36 -0.518727 6 Cl py + 3 -0.365931 1 C px 7 0.362614 1 C px + 33 -0.345909 6 Cl pz 5 -0.340870 1 C pz + 37 0.342404 6 Cl pz 9 0.322611 1 C pz + + + center of mass + -------------- + x = 1.41103326 y = 0.40374705 z = 2.32306415 + + moments of inertia (a.u.) + ------------------ + 3070.589081605540 30.107873526415 -144.928153611576 + 30.107873526415 427.924540668699 -420.252429370068 + -144.928153611576 -420.252429370068 2825.283782034227 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.499907 0.000000 45.637153 + 1 0 1 0 -3.168508 0.000000 13.724101 + 1 0 0 1 -8.706206 0.000000 74.190300 + + 2 2 0 0 -25.222530 0.000000 116.373223 + 2 1 1 0 -8.207504 0.000000 1.040217 + 2 1 0 1 -11.207178 0.000000 182.128215 + 2 0 2 0 -136.036757 0.000000 1319.315777 + 2 0 1 1 -35.732891 0.000000 224.564809 + 2 0 0 2 -46.392847 0.000000 347.378686 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617917 0.842746 -1.237100 0.098527 -0.060653 -0.019081 + 2 F 1.937400 9.870904 4.935737 0.000039 0.000113 0.000104 + 3 H 0.353510 3.736339 0.915407 0.023384 0.069136 0.035309 + 4 H 0.766625 0.980660 -2.728121 -0.047248 0.009984 0.038860 + 5 H -3.332487 -0.066163 -2.802253 -0.075569 -0.016743 -0.056585 + 6 Cl 2.007083 -4.989491 2.459190 0.000868 -0.001837 0.001393 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26379429553356 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60075284 0.80293681 -1.25403545 2.000 + 2 2.33805437 11.10825518 5.74364818 1.720 + 3 0.49250376 4.16795927 1.19658793 1.300 + 4 0.71001700 1.02861811 -2.82481925 1.300 + 5 -3.67021649 -0.18299627 -3.34243402 1.300 + 6 2.39470711 -5.90673358 3.12509079 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.557 angstrom**2 + molecular volume = 96.646 angstrom**3 + G(cav/disp) = 1.668 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 528.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 528.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1676546733 1.32D-04 4.08D-05 528.1 + 2 -595.1676546762 4.08D-06 2.01D-06 528.4 + 3 -595.1676546693 1.31D-06 1.09D-06 528.6 + 4 -595.1676546856 6.26D-07 3.72D-07 528.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1676546856 + (electrostatic) solvation energy = 595.1676546856 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.167654685622 + One-electron energy = -918.407496033719 + Two-electron energy = 278.312845452814 + Nuclear repulsion energy = 38.826844017534 + COSMO energy = 6.100151877748 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3638 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8893 + 11 -0.5089 + 12 -0.3982 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0881 + 20 0.0378 + 21 0.0576 + 22 0.3026 + 23 0.7296 + 24 0.8595 + 25 0.8666 + 26 0.8668 + 27 0.9033 + 28 0.9492 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192986D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461849D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565236 6 Cl s 30 0.554648 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892812D-01 + MO Center= -6.4D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602321 1 C s 2 0.240337 1 C s + 21 0.227867 4 H s 1 -0.205219 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.088707D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.456330 1 C s 5 0.296710 1 C pz + 3 -0.276714 1 C px 9 0.246267 1 C pz + 7 -0.238885 1 C px 21 -0.218343 4 H s + 22 -0.201418 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.981722D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334146 5 H s 9 -0.278802 1 C pz + 20 -0.259781 3 H s 7 -0.243947 1 C px + 5 -0.210559 1 C pz 8 -0.210359 1 C py + 3 -0.179797 1 C px 23 0.166786 5 H s + 4 -0.152364 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683091D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.480783 6 Cl px 31 0.455903 6 Cl px + 37 -0.323839 6 Cl pz 33 -0.307111 6 Cl pz + 27 -0.218145 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682988D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.425724 6 Cl pz 33 0.403658 6 Cl pz + 35 0.315988 6 Cl px 31 0.299617 6 Cl px + 36 0.241458 6 Cl py 32 0.229091 6 Cl py + 29 -0.193150 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682778D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.526881 6 Cl py 32 0.499298 6 Cl py + 28 -0.238943 6 Cl py 37 -0.230902 6 Cl pz + 33 -0.218711 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018766D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495051 2 F py 18 0.384829 2 F pz + 13 0.382234 2 F py 14 0.297130 2 F pz + 16 0.179740 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018692D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523764 2 F pz 14 0.404410 2 F pz + 17 -0.336382 2 F py 13 -0.259728 2 F py + 16 -0.194910 2 F px 12 -0.150494 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018690D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.595965 2 F px 12 0.460159 2 F px + 17 -0.259317 2 F py 13 -0.200224 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.807761D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597102 3 H s 24 0.395460 5 H s + 6 -0.328532 1 C s 19 0.251692 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.782010D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655169 1 C py 4 0.397470 1 C py + 20 -0.318115 3 H s 7 -0.198147 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.761115D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.659757 5 H s 7 0.456909 1 C px + 9 0.364158 1 C pz 3 0.292568 1 C px + 20 -0.288195 3 H s 5 0.226289 1 C pz + 23 0.194724 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.026363D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.957933 4 H s 6 -1.270390 1 C s + 9 0.813951 1 C pz 7 -0.680314 1 C px + 5 0.212521 1 C pz 3 -0.190990 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296394D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858421 6 Cl s 34 -1.713874 6 Cl s + 26 -0.443686 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595216D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932130 6 Cl py 36 -0.862651 6 Cl py + 33 -0.579214 6 Cl pz 37 0.536029 6 Cl pz + 31 -0.446211 6 Cl px 35 0.412961 6 Cl px + 28 -0.270837 6 Cl py 4 -0.258363 1 C py + 9 -0.210503 1 C pz 8 0.207850 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665915D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942520 6 Cl px 35 -0.875567 6 Cl px + 33 -0.811665 6 Cl pz 37 0.754004 6 Cl pz + 27 -0.273530 6 Cl px 29 0.235554 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668018D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769185 6 Cl py 33 0.726706 6 Cl pz + 36 -0.714620 6 Cl py 37 -0.675152 6 Cl pz + 31 0.662386 6 Cl px 35 -0.615396 6 Cl px + 28 -0.223218 6 Cl py 29 -0.210891 6 Cl pz + 27 -0.192226 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033406D-01 + MO Center= -3.6D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984610 1 C pz 7 0.926287 1 C px + 21 -0.594348 4 H s 3 -0.589480 1 C px + 5 0.578261 1 C pz 6 0.400364 1 C s + 22 -0.271417 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.491501D-01 + MO Center= -1.6D-01, 8.1D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.900154 1 C py 8 -0.777390 1 C py + 3 -0.447095 1 C px 7 0.429228 1 C px + 5 -0.305098 1 C pz 32 0.276336 6 Cl py + 36 -0.266904 6 Cl py 9 0.249174 1 C pz + 33 -0.190185 6 Cl pz 37 0.183673 6 Cl pz + + + center of mass + -------------- + x = 1.71709177 y = 0.27794241 z = 2.87492225 + + moments of inertia (a.u.) + ------------------ + 4022.991496294982 36.442610147593 -196.227691731840 + 36.442610147593 557.289716727820 -502.144984445506 + -196.227691731840 -502.144984445506 3704.970962420517 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105261 0.000000 55.680297 + 1 0 1 0 -2.800646 0.000000 9.391028 + 1 0 0 1 -9.984497 0.000000 92.324499 + + 2 2 0 0 -28.572999 0.000000 163.069658 + 2 1 1 0 -10.268262 0.000000 -6.157398 + 2 1 0 1 -16.901673 0.000000 263.454470 + 2 0 2 0 -168.684173 0.000000 1725.993198 + 2 0 1 1 -43.086869 0.000000 257.064704 + 2 0 0 2 -57.818904 0.000000 492.949643 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.600753 0.802937 -1.254035 0.055057 -0.045156 0.025686 + 2 F 2.338054 11.108255 5.743648 0.000027 0.000061 0.000067 + 3 H 0.492504 4.167959 1.196588 0.013883 0.049166 0.024505 + 4 H 0.710017 1.028618 -2.824819 -0.007232 0.009358 -0.001263 + 5 H -3.670216 -0.182996 -3.342434 -0.061764 -0.013131 -0.049313 + 6 Cl 2.394707 -5.906734 3.125091 0.000029 -0.000297 0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16765468562198 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57961536 0.75743989 -1.26683314 2.000 + 2 2.69857334 12.54994298 6.47681534 1.720 + 3 0.62158580 4.69117938 1.47065569 1.300 + 4 0.65252463 1.06705963 -2.93307701 1.300 + 5 -3.99612749 -0.34724974 -3.85939007 1.300 + 6 2.63127178 -6.82305822 3.47571907 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.123 angstrom**2 + molecular volume = 100.157 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 528.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 528.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0968174837 9.26D-05 4.00D-05 529.0 + 2 -595.0968174839 5.19D-06 4.30D-06 529.2 + 3 -595.0968174845 3.82D-06 2.98D-06 529.4 + 4 -595.0968174896 1.79D-06 1.40D-06 529.7 + 5 -595.0968174818 1.15D-06 1.01D-06 529.8 + 6 -595.0968174737 6.90D-07 4.69D-07 530.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0968174737 + (electrostatic) solvation energy = 595.0968174737 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.096817473730 + One-electron energy = -910.236027534696 + Two-electron energy = 274.307945609403 + Nuclear repulsion energy = 34.755885127018 + COSMO energy = 6.075379324546 + + Time for solution = 1.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3555 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3447 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1105 + 20 0.0194 + 21 0.0377 + 22 0.2964 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9176 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193408D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462686D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782015D-01 + MO Center= -5.7D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599386 1 C s 2 0.246200 1 C s + 21 0.227318 4 H s 1 -0.205762 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984438D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500835 1 C s 5 0.341489 1 C pz + 9 0.290461 1 C pz 3 -0.236432 1 C px + 21 -0.217657 4 H s 22 -0.213905 4 H s + 7 -0.198171 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684259D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493780 6 Cl py 32 0.467992 6 Cl py + 37 -0.299017 6 Cl pz 33 -0.283400 6 Cl pz + 28 -0.223954 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684078D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402614 6 Cl px 37 -0.385858 6 Cl pz + 31 0.381662 6 Cl px 33 -0.365784 6 Cl pz + 27 -0.182634 6 Cl px 29 0.175035 6 Cl pz + 36 -0.168919 6 Cl py 32 -0.160123 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684056D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413661 6 Cl px 31 0.392140 6 Cl px + 37 0.318165 6 Cl pz 33 0.301610 6 Cl pz + 36 0.259169 6 Cl py 32 0.245693 6 Cl py + 27 -0.187647 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.446695D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.487214 5 H s 7 -0.268568 1 C px + 9 -0.250563 1 C pz 20 -0.192732 3 H s + 23 0.190453 5 H s 3 -0.187636 1 C px + 5 -0.175506 1 C pz 8 -0.169722 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022997D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514844 2 F py 13 0.397516 2 F py + 18 0.368917 2 F pz 14 0.284844 2 F pz + 16 0.155926 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022913D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485672 2 F pz 14 0.374998 2 F pz + 16 -0.364961 2 F px 12 -0.281794 2 F px + 17 -0.237481 2 F py 13 -0.183364 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022911D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517651 2 F px 12 0.399690 2 F px + 17 -0.322511 2 F py 13 -0.249017 2 F py + 18 0.231292 2 F pz 14 0.178586 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.104952D-01 + MO Center= -8.8D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657589 3 H s 24 0.321138 5 H s + 19 0.304460 3 H s 6 -0.175801 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.937888D-02 + MO Center= -8.9D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551101 5 H s 7 0.372109 1 C px + 9 0.303435 1 C pz 8 0.290968 1 C py + 20 -0.262488 3 H s 3 0.259261 1 C px + 5 0.206390 1 C pz 4 0.197541 1 C py + 23 0.173584 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.770313D-02 + MO Center= -3.2D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603965 1 C py 4 0.361929 1 C py + 7 -0.331551 1 C px 3 -0.204135 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.964349D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894562 4 H s 6 -1.212349 1 C s + 9 0.824512 1 C pz 7 -0.614396 1 C px + 5 0.230903 1 C pz 3 -0.179256 1 C px + 8 -0.159976 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299737D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861672 6 Cl s 34 -1.716971 6 Cl s + 26 -0.444431 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657899D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993431 6 Cl py 36 -0.922483 6 Cl py + 33 -0.599668 6 Cl pz 37 0.556841 6 Cl pz + 31 -0.437742 6 Cl px 35 0.406482 6 Cl px + 28 -0.288343 6 Cl py 29 0.174053 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.667000D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914474 6 Cl px 35 -0.849543 6 Cl px + 33 -0.843519 6 Cl pz 37 0.783624 6 Cl pz + 27 -0.265388 6 Cl px 29 0.244796 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667130D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740144 6 Cl py 31 0.726761 6 Cl px + 33 0.695131 6 Cl pz 36 -0.687594 6 Cl py + 35 -0.675163 6 Cl px 37 -0.645779 6 Cl pz + 28 -0.214796 6 Cl py 27 -0.210912 6 Cl px + 29 -0.201732 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175937D-01 + MO Center= -4.3D-01, 3.8D-01, -4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073919 1 C pz 7 -0.802587 1 C px + 5 -0.696803 1 C pz 21 0.539394 4 H s + 3 0.524592 1 C px 6 -0.338135 1 C s + 22 0.270201 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228366D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847627 1 C py 8 -0.714209 1 C py + 19 0.681121 3 H s 20 -0.469685 3 H s + 5 0.205497 1 C pz 7 -0.205220 1 C px + 21 0.188315 4 H s + + + center of mass + -------------- + x = 1.93623741 y = 0.20838955 z = 3.24718395 + + moments of inertia (a.u.) + ------------------ + 5184.629040452258 12.455704574518 -241.447185626303 + 12.455704574518 679.838277323190 -661.922402079274 + -241.447185626303 -661.922402079274 4790.308166118488 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.628508 0.000000 62.819071 + 1 0 1 0 -1.845183 0.000000 6.913126 + 1 0 0 1 -9.896965 0.000000 104.455752 + + 2 2 0 0 -34.741592 0.000000 202.038649 + 2 1 1 0 -13.474023 0.000000 1.961790 + 2 1 0 1 -25.113345 0.000000 331.606501 + 2 0 2 0 -206.941837 0.000000 2235.638372 + 2 0 1 1 -52.869178 0.000000 327.749612 + 2 0 0 2 -70.815129 0.000000 618.202683 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.579615 0.757440 -1.266833 0.045539 -0.009442 0.039734 + 2 F 2.698573 12.549943 6.476815 0.000025 0.000067 0.000062 + 3 H 0.621586 4.691179 1.470656 0.003819 0.016939 0.007831 + 4 H 0.652525 1.067060 -2.933077 0.002478 0.005565 -0.006657 + 5 H -3.996127 -0.347250 -3.859390 -0.051880 -0.013030 -0.041048 + 6 Cl 2.631272 -6.823058 3.475719 0.000018 -0.000100 0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09681747372952 + neb: sum0a,sum0b,sum0,sum0_old= 0.20884579607414477 0.20962952412969732 0.20962952412969732 0.20884579607414477 5 F 1.5625000000000003E-003 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.20884579607414477 0.20962952412969732 0.20884579607414477 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47777785 1.02153112 -0.72561669 2.000 + 2 -0.01100987 4.41313390 1.56370693 1.720 + 3 0.25478143 2.12717021 0.57667484 1.300 + 4 0.50362593 0.98694733 -2.34787355 1.300 + 5 -2.27019709 0.77906361 -0.26005725 1.300 + 6 0.66765819 -1.53435965 0.74037046 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.164 angstrom**2 + molecular volume = 55.818 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 530.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 530.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5269101795 5.53D-04 1.35D-04 530.7 + 2 -595.5269101923 8.86D-06 6.82D-06 530.9 + 3 -595.5269101948 1.47D-06 1.14D-06 531.0 + 4 -595.5269101909 2.55D-07 1.89D-07 531.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5269101909 + (electrostatic) solvation energy = 595.5269101909 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.526910190852 + One-electron energy = -1044.150361725392 + Two-electron energy = 339.939320097606 + Nuclear repulsion energy = 101.755463595314 + COSMO energy = 6.928667841620 + + Time for solution = 0.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0520 + 2 -25.8301 + 3 -11.1079 + 4 -10.4536 + 5 -7.9180 + 6 -7.9131 + 7 -7.9130 + 8 -1.2808 + 9 -1.1579 + 10 -0.8700 + 11 -0.6533 + 12 -0.6177 + 13 -0.5006 + 14 -0.4243 + 15 -0.4151 + 16 -0.3706 + 17 -0.3678 + 18 -0.2901 + 19 0.2863 + 20 0.3339 + 21 0.3848 + 22 0.5074 + 23 0.7644 + 24 0.8285 + 25 0.8356 + 26 0.8896 + 27 0.9410 + 28 1.0244 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280827D+00 + MO Center= -2.3D-03, 2.2D+00, 7.8D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792415 2 F s 10 -0.245586 2 F s + 11 0.224648 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.157877D+00 + MO Center= 1.2D-01, -2.2D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.458872 6 Cl s 6 0.415848 1 C s + 26 -0.365436 6 Cl s 34 0.300339 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.700013D-01 + MO Center= -5.2D-03, 3.5D-02, -2.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573709 1 C s 34 -0.459215 6 Cl s + 30 -0.358247 6 Cl s 26 0.291499 6 Cl s + 1 -0.169795 1 C s 2 0.159663 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.532885D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.269605 1 C px 5 -0.248825 1 C pz + 21 0.226338 4 H s 7 0.224338 1 C px + 9 -0.213058 1 C pz 23 -0.187949 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.176517D-01 + MO Center= -1.5D-01, 6.3D-01, -1.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.207360 3 H s 5 0.206222 1 C pz + 3 0.202353 1 C px 4 0.185187 1 C py + 9 0.175992 1 C pz 7 0.174287 1 C px + 8 0.155717 1 C py 17 -0.153512 2 F py + 15 -0.152296 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.006259D-01 + MO Center= 1.2D-01, -1.7D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408991 6 Cl py 36 0.261022 6 Cl py + 34 -0.216638 6 Cl s 33 -0.214784 6 Cl pz + 4 -0.210726 1 C py 8 -0.191478 1 C py + 28 -0.190121 6 Cl py 31 -0.154595 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.242995D-01 + MO Center= 2.6D-01, -1.5D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445711 6 Cl pz 37 0.410782 6 Cl pz + 32 0.250220 6 Cl py 36 0.247056 6 Cl py + 17 0.214249 2 F py 29 -0.206169 6 Cl pz + 13 0.180133 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.150951D-01 + MO Center= 2.5D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512762 6 Cl px 35 0.487017 6 Cl px + 27 -0.237025 6 Cl px 33 -0.233072 6 Cl pz + 37 -0.224283 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.705941D-01 + MO Center= -6.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.427246 2 F pz 16 0.391044 2 F px + 14 -0.338634 2 F pz 12 0.310475 2 F px + 17 0.268893 2 F py 13 0.214074 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.678252D-01 + MO Center= -1.8D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.491055 2 F px 12 0.393086 2 F px + 18 0.349142 2 F pz 20 0.277773 3 H s + 14 0.273036 2 F pz 6 -0.169736 1 C s + 17 -0.160187 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.900878D-01 + MO Center= 3.2D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447160 2 F py 6 0.360376 1 C s + 13 0.349978 2 F py 18 0.271883 2 F pz + 36 -0.247236 6 Cl py 9 0.244658 1 C pz + 32 -0.224981 6 Cl py 4 0.218900 1 C py + 8 0.213871 1 C py 14 0.212632 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.862698D-01 + MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.836318 1 C s 34 -1.077358 6 Cl s + 8 -1.044565 1 C py 36 -0.976399 6 Cl py + 37 0.608140 6 Cl pz 24 -0.511907 5 H s + 35 0.463134 6 Cl px 22 -0.421501 4 H s + 9 0.391987 1 C pz 4 -0.282632 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.338900D-01 + MO Center= -4.1D-01, 4.6D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.783949 1 C s 24 -1.342581 5 H s + 22 -1.303479 4 H s 9 -0.617179 1 C pz + 7 -0.500809 1 C px 8 0.265021 1 C py + 36 0.264654 6 Cl py 30 0.259000 6 Cl s + 20 -0.171380 3 H s 5 -0.150782 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.847627D-01 + MO Center= -4.9D-01, 4.0D-01, -7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.969797 4 H s 24 -1.940742 5 H s + 7 -1.489389 1 C px 9 1.204996 1 C pz + 3 -0.207524 1 C px 20 -0.185569 3 H s + 5 0.159894 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.073677D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.712406 3 H s 6 -1.624598 1 C s + 9 -1.203751 1 C pz 8 -0.831561 1 C py + 7 -0.781883 1 C px 34 0.593253 6 Cl s + 15 -0.554570 2 F s 30 -0.500545 6 Cl s + 24 -0.409939 5 H s 17 0.333266 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.643821D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.465392 6 Cl s 30 1.363221 6 Cl s + 32 -0.752891 6 Cl py 36 0.562743 6 Cl py + 20 0.424121 3 H s 8 -0.399906 1 C py + 6 -0.368763 1 C s 26 -0.303839 6 Cl s + 31 0.233651 6 Cl px 33 0.224297 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.285241D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.016199 6 Cl pz 33 0.964070 6 Cl pz + 35 -0.675274 6 Cl px 31 0.631675 6 Cl px + 34 0.445503 6 Cl s 32 0.318117 6 Cl py + 29 -0.273767 6 Cl pz 30 -0.262553 6 Cl s + 6 -0.221893 1 C s 9 -0.207125 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356362D-01 + MO Center= 3.8D-01, -8.4D-01, 4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.025087 6 Cl px 31 1.007198 6 Cl px + 37 0.734505 6 Cl pz 33 -0.706239 6 Cl pz + 27 -0.286071 6 Cl px 24 -0.254080 5 H s + 22 0.246890 4 H s 29 0.200177 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.896019D-01 + MO Center= -3.0D-01, 6.9D-02, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.429704 6 Cl s 30 -1.048627 6 Cl s + 36 0.802410 6 Cl py 8 0.672691 1 C py + 20 -0.561565 3 H s 9 0.543485 1 C pz + 37 -0.542037 6 Cl pz 35 -0.530699 6 Cl px + 7 0.519899 1 C px 32 -0.472205 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.410007D-01 + MO Center= 3.0D-01, 2.2D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.523426 6 Cl s 20 1.445999 3 H s + 36 -1.344509 6 Cl py 30 0.974624 6 Cl s + 7 0.750945 1 C px 32 0.723548 6 Cl py + 3 -0.394463 1 C px 15 -0.379415 2 F s + 19 -0.339300 3 H s 24 0.274501 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.024405D+00 + MO Center= -3.7D-02, 6.7D-01, -3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219194 1 C pz 7 -1.003372 1 C px + 8 -0.935670 1 C py 34 -0.715098 6 Cl s + 5 -0.583012 1 C pz 4 0.577791 1 C py + 21 0.573467 4 H s 22 0.534429 4 H s + 36 -0.505450 6 Cl py 24 -0.450716 5 H s + + + center of mass + -------------- + x = 0.23019204 y = 0.67211512 z = 0.64999002 + + moments of inertia (a.u.) + ------------------ + 488.596141838537 54.012195313219 -10.347536206933 + 54.012195313219 68.941125922809 -51.042658077312 + -10.347536206933 -51.042658077312 460.033017718877 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.75 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.86 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.352664 0.000000 6.872644 + 1 0 1 0 -2.563839 0.000000 23.656459 + 1 0 0 1 -1.621107 0.000000 20.274704 + + 2 2 0 0 -19.371874 0.000000 14.421115 + 2 1 1 0 0.683933 0.000000 -21.510567 + 2 1 0 1 -0.799775 0.000000 9.883358 + 2 0 2 0 -36.913618 0.000000 227.671183 + 2 0 1 1 -4.955698 0.000000 37.055142 + 2 0 0 2 -21.755330 0.000000 40.396949 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477778 1.021531 -0.725617 -0.003174 0.027075 0.045881 + 2 F -0.011010 4.413134 1.563707 -0.005172 -0.075864 -0.049988 + 3 H 0.254781 2.127170 0.576675 -0.016430 -0.093160 -0.021002 + 4 H 0.503626 0.986947 -2.347874 0.001007 -0.017171 0.074309 + 5 H -2.270197 0.779064 -0.260057 0.091333 -0.017251 0.023958 + 6 Cl 0.667658 -1.534360 0.740370 -0.067564 0.176372 -0.073158 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.52691019085228 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59986359 1.01582645 -1.16337756 2.000 + 2 0.48089363 4.75904789 2.77272991 1.720 + 3 -0.16656119 2.64868541 -0.09783027 1.300 + 4 0.81900097 0.93727617 -2.55188373 1.300 + 5 -2.29122480 0.70039728 -0.15564837 1.300 + 6 0.77293224 -1.83553007 1.22725156 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.727 angstrom**2 + molecular volume = 65.218 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 531.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 531.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5890255791 1.64D-04 4.02D-05 531.4 + 2 -595.5890255825 2.48D-06 1.41D-06 531.6 + 3 -595.5890255810 4.40D-07 3.49D-07 531.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5890255810 + (electrostatic) solvation energy = 595.5890255810 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589025580964 + One-electron energy = -1010.090925942743 + Two-electron energy = 322.973869394959 + Nuclear repulsion energy = 84.645769587160 + COSMO energy = 6.882261379659 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0592 + 2 -25.8081 + 3 -11.2332 + 4 -10.4506 + 5 -7.9141 + 6 -7.9116 + 7 -7.9114 + 8 -1.2349 + 9 -1.0662 + 10 -0.9320 + 11 -0.6829 + 12 -0.5597 + 13 -0.4458 + 14 -0.4261 + 15 -0.4169 + 16 -0.3454 + 17 -0.3449 + 18 -0.3284 + 19 0.1222 + 20 0.2545 + 21 0.3813 + 22 0.4257 + 23 0.7299 + 24 0.8096 + 25 0.8403 + 26 0.8793 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234916D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828503 2 F s 10 -0.253187 2 F s + 11 0.229356 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066218D+00 + MO Center= 1.6D-01, -4.3D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.472534 6 Cl s 34 0.397008 6 Cl s + 26 -0.379589 6 Cl s 6 0.358589 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.319808D-01 + MO Center= -6.1D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540665 1 C s 34 -0.366179 6 Cl s + 30 -0.330556 6 Cl s 26 0.275113 6 Cl s + 2 0.182597 1 C s 1 -0.176142 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.828510D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309203 1 C px 7 0.277633 1 C px + 5 -0.254496 1 C pz 21 0.235268 4 H s + 9 -0.230991 1 C pz 23 -0.203508 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.596929D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316230 1 C py 8 0.273596 1 C py + 19 0.236990 3 H s 20 0.178410 3 H s + 5 0.172596 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.458097D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465886 6 Cl py 36 0.416328 6 Cl py + 28 -0.220166 6 Cl py 33 -0.207367 6 Cl pz + 37 -0.176741 6 Cl pz 9 0.163335 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261109D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.394760 6 Cl pz 31 0.389593 6 Cl px + 37 -0.370642 6 Cl pz 35 0.368319 6 Cl px + 29 0.184111 6 Cl pz 32 -0.184014 6 Cl py + 27 -0.181776 6 Cl px 36 -0.174973 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.169323D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415043 6 Cl px 35 0.392136 6 Cl px + 33 0.306867 6 Cl pz 37 0.285725 6 Cl pz + 32 0.203904 6 Cl py 27 -0.193511 6 Cl px + 36 0.194144 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.454473D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618796 2 F px 12 0.490086 2 F px + 18 -0.169204 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.449342D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534594 2 F py 13 0.423055 2 F py + 18 -0.326607 2 F pz 14 -0.259314 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283644D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487407 2 F pz 14 0.394136 2 F pz + 17 0.327754 2 F py 20 -0.322822 3 H s + 6 0.283478 1 C s 13 0.266322 2 F py + 8 0.209064 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.221988D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.563083 1 C pz 8 -0.510091 1 C py + 36 -0.449933 6 Cl py 7 0.408272 1 C px + 37 0.363377 6 Cl pz 6 0.318981 1 C s + 34 -0.313047 6 Cl s 4 -0.240388 1 C py + 5 0.235854 1 C pz 32 -0.219746 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544990D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.739952 1 C s 24 -1.187764 5 H s + 22 -1.119285 4 H s 8 -0.330907 1 C py + 9 -0.170309 1 C pz 7 -0.153375 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.812551D-01 + MO Center= -3.7D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.009576 4 H s 24 -1.934080 5 H s + 7 -1.489620 1 C px 9 1.171636 1 C pz + 3 -0.250510 1 C px 5 0.182822 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257435D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.047275 3 H s 6 -1.463672 1 C s + 8 -0.952981 1 C py 9 -0.641748 1 C pz + 7 -0.270621 1 C px 15 -0.225750 2 F s + 18 0.225195 2 F pz 30 -0.224784 6 Cl s + 4 -0.218738 1 C py 34 0.176667 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.299236D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662740 6 Cl s 34 -1.599665 6 Cl s + 32 -0.391189 6 Cl py 26 -0.382651 6 Cl s + 36 0.306586 6 Cl py 20 0.278031 3 H s + 33 0.246027 6 Cl pz 31 0.209261 6 Cl px + 6 -0.207239 1 C s 37 -0.190477 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.095648D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762406 6 Cl pz 37 -0.697360 6 Cl pz + 32 0.643323 6 Cl py 36 -0.573456 6 Cl py + 31 0.424801 6 Cl px 35 -0.378991 6 Cl px + 19 0.248373 3 H s 5 0.232864 1 C pz + 9 -0.228269 1 C pz 4 0.221775 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.403480D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007962 6 Cl px 35 -0.980592 6 Cl px + 37 0.704189 6 Cl pz 33 -0.687911 6 Cl pz + 24 -0.331131 5 H s 27 -0.287682 6 Cl px + 22 0.202567 4 H s 29 0.196312 6 Cl pz + 36 -0.195412 6 Cl py 32 0.169791 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.793473D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.170828 6 Cl py 34 0.998566 6 Cl s + 32 -0.885223 6 Cl py 9 -0.701077 1 C pz + 30 -0.703097 6 Cl s 35 -0.519491 6 Cl px + 8 0.503316 1 C py 37 -0.451377 6 Cl pz + 5 0.431247 1 C pz 31 0.383786 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.270152D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.069099 1 C py 37 -0.753276 6 Cl pz + 34 0.707748 6 Cl s 4 -0.552234 1 C py + 33 0.522436 6 Cl pz 35 -0.519304 6 Cl px + 30 -0.506324 6 Cl s 19 -0.455735 3 H s + 7 0.417102 1 C px 22 -0.368056 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048813D+00 + MO Center= -3.3D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.753988 1 C py 4 -0.685017 1 C py + 7 -0.592626 1 C px 3 0.530128 1 C px + 6 0.519737 1 C s 5 0.452188 1 C pz + 32 0.415827 6 Cl py 36 -0.372367 6 Cl py + 30 0.310208 6 Cl s 33 -0.305947 6 Cl pz + + + center of mass + -------------- + x = 0.39591974 y = 0.61947076 z = 1.14225735 + + moments of inertia (a.u.) + ------------------ + 674.011451927730 31.653370071092 -33.946457046595 + 31.653370071092 156.334336102632 -106.141067613210 + -33.946457046595 -106.141067613210 567.243348980751 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.073897 0.000000 12.229924 + 1 0 1 0 -2.579024 0.000000 22.008737 + 1 0 0 1 -3.501970 0.000000 36.032218 + + 2 2 0 0 -19.449495 0.000000 20.344775 + 2 1 1 0 -1.570192 0.000000 -8.455674 + 2 1 0 1 -2.660378 0.000000 30.596524 + 2 0 2 0 -41.110529 0.000000 275.688729 + 2 0 1 1 -11.172252 0.000000 70.614123 + 2 0 0 2 -26.671416 0.000000 109.463361 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.599864 1.015826 -1.163378 -0.031313 -0.014116 -0.072339 + 2 F 0.480894 4.759048 2.772730 0.001806 0.001471 0.007940 + 3 H -0.166561 2.648685 -0.097830 -0.025148 -0.023436 -0.028541 + 4 H 0.819001 0.937276 -2.551884 0.020937 0.020960 0.041896 + 5 H -2.291225 0.700397 -0.155648 0.046674 0.017704 0.051404 + 6 Cl 0.772932 -1.835530 1.227252 -0.012955 -0.002584 -0.000360 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58902558096440 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58782542 1.00064781 -1.09734251 2.000 + 2 1.08463825 6.07371150 3.34419358 1.720 + 3 -0.26406338 2.74893262 0.09215001 1.300 + 4 0.76630371 0.96268158 -2.66807019 1.300 + 5 -2.63779329 0.67835777 -0.76623973 1.300 + 6 0.98441703 -2.63486724 1.48920408 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.144 angstrom**2 + molecular volume = 71.461 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 532.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 532.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5803112008 1.63D-04 6.34D-05 532.0 + 2 -595.5803111993 2.77D-06 1.53D-06 532.2 + 3 -595.5803111938 4.44D-07 3.01D-07 532.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5803111938 + (electrostatic) solvation energy = 595.5803111938 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580311193812 + One-electron energy = -978.587626450287 + Two-electron energy = 307.373617238187 + Nuclear repulsion energy = 69.302110478864 + COSMO energy = 6.331587539424 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0509 + 2 -25.7713 + 3 -11.3147 + 4 -10.4387 + 5 -7.9019 + 6 -7.9004 + 7 -7.9003 + 8 -1.2085 + 9 -1.0162 + 10 -0.9564 + 11 -0.6695 + 12 -0.5885 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0383 + 20 0.2503 + 21 0.3100 + 22 0.3384 + 23 0.7149 + 24 0.7936 + 25 0.8142 + 26 0.8761 + 27 0.9351 + 28 0.9992 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208457D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840038 2 F s 10 -0.254252 2 F s + 11 0.226370 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016226D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498608 6 Cl s 34 0.452361 6 Cl s + 26 -0.402987 6 Cl s 6 0.309225 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.563954D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548213 1 C s 34 -0.299587 6 Cl s + 30 -0.286870 6 Cl s 26 0.240146 6 Cl s + 2 0.202983 1 C s 1 -0.184340 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.694728D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346120 1 C px 7 0.283095 1 C px + 21 0.238732 4 H s 5 -0.231167 1 C pz + 23 -0.203422 5 H s 9 -0.187692 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.884802D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295046 1 C py 19 0.253465 3 H s + 8 0.243174 1 C py 5 0.240696 1 C pz + 20 0.199883 3 H s 9 0.193977 1 C pz + 3 0.164019 1 C px 23 -0.150682 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.219692D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442033 6 Cl py 36 0.428875 6 Cl py + 33 -0.217708 6 Cl pz 28 -0.210280 6 Cl py + 37 -0.211177 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.158782D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477840 6 Cl px 35 0.456442 6 Cl px + 33 -0.330076 6 Cl pz 37 -0.315028 6 Cl pz + 27 -0.223877 6 Cl px 29 0.154649 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.150749D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.397240 6 Cl pz 37 0.379754 6 Cl pz + 32 0.303513 6 Cl py 31 0.292138 6 Cl px + 36 0.288321 6 Cl py 35 0.279343 6 Cl px + 29 -0.186325 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187853D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618799 2 F px 12 0.483497 2 F px + 18 -0.150480 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187174D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461130 2 F py 18 -0.456422 2 F pz + 13 0.360335 2 F py 14 -0.356613 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125108D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432104 2 F py 18 0.429178 2 F pz + 13 0.335649 2 F py 14 0.333211 2 F pz + 20 -0.238784 3 H s 16 0.192293 2 F px + 6 0.175936 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.826449D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496502 1 C py 9 -0.416970 1 C pz + 6 -0.324029 1 C s 36 0.305187 6 Cl py + 4 0.284924 1 C py 7 -0.269995 1 C px + 5 -0.237541 1 C pz 32 0.211060 6 Cl py + 37 -0.210004 6 Cl pz 3 -0.153515 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.502984D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.729614 1 C s 24 -1.212267 5 H s + 22 -1.122509 4 H s 9 -0.393859 1 C pz + 7 -0.275930 1 C px 20 -0.202029 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.099552D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.769032 3 H s 6 -0.946426 1 C s + 8 -0.876475 1 C py 9 -0.534423 1 C pz + 7 -0.375108 1 C px 24 -0.296851 5 H s + 4 -0.236134 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.384031D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.686412 4 H s 24 -1.526309 5 H s + 7 -1.305220 1 C px 9 0.867266 1 C pz + 20 -0.276541 3 H s 3 -0.274060 1 C px + 5 0.179742 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148593D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755514 6 Cl s 34 -1.641850 6 Cl s + 26 -0.412284 6 Cl s 32 -0.251562 6 Cl py + 36 0.218120 6 Cl py 4 -0.169930 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.936423D-01 + MO Center= 2.2D-01, -7.4D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.755097 6 Cl pz 37 -0.680540 6 Cl pz + 32 0.521206 6 Cl py 36 -0.461693 6 Cl py + 9 -0.405959 1 C pz 31 0.372403 6 Cl px + 5 0.338704 1 C pz 35 -0.335671 6 Cl px + 8 -0.319651 1 C py 19 0.280047 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.141969D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.003374 6 Cl px 35 -0.921286 6 Cl px + 33 -0.567550 6 Cl pz 37 0.526930 6 Cl pz + 7 -0.476284 1 C px 27 -0.291062 6 Cl px + 9 0.287353 1 C pz 21 0.208480 4 H s + 24 -0.195073 5 H s 3 0.189845 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.760603D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076511 6 Cl py 32 1.017362 6 Cl py + 9 0.468982 1 C pz 34 -0.402552 6 Cl s + 21 0.378761 4 H s 23 0.351576 5 H s + 30 0.340901 6 Cl s 28 -0.288042 6 Cl py + 35 0.265665 6 Cl px 5 -0.249471 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.350637D-01 + MO Center= 2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745061 6 Cl pz 8 0.714369 1 C py + 33 0.692284 6 Cl pz 9 0.528008 1 C pz + 35 -0.503897 6 Cl px 5 -0.472617 1 C pz + 31 0.465283 6 Cl px 7 0.442034 1 C px + 19 -0.408506 3 H s 3 -0.358008 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.991539D-01 + MO Center= -2.4D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.938020 1 C py 4 -0.785096 1 C py + 9 -0.653192 1 C pz 5 0.557572 1 C pz + 7 0.434306 1 C px 21 -0.336502 4 H s + 32 0.329415 6 Cl py 6 0.321405 1 C s + 19 -0.298733 3 H s 24 0.255687 5 H s + + + center of mass + -------------- + x = 0.66420746 y = 0.57521675 z = 1.43604316 + + moments of inertia (a.u.) + ------------------ + 1111.797363790432 0.753971808545 -62.063030675585 + 0.753971808545 207.595164190764 -175.653852321639 + -62.063030675585 -175.653852321639 979.446590393243 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.123226 0.000000 20.834328 + 1 0 1 0 -3.278459 0.000000 20.264519 + 1 0 0 1 -4.896930 0.000000 45.487997 + + 2 2 0 0 -20.169084 0.000000 36.750405 + 2 1 1 0 -5.266350 0.000000 9.888488 + 2 1 0 1 -4.547273 0.000000 61.389698 + 2 0 2 0 -58.241950 0.000000 464.984006 + 2 0 1 1 -17.988032 0.000000 106.676175 + 2 0 0 2 -30.600170 0.000000 153.293243 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587825 1.000648 -1.097343 0.001201 -0.049006 -0.050219 + 2 F 1.084638 6.073712 3.344194 0.004806 0.010247 0.011216 + 3 H -0.264063 2.748933 0.092150 -0.017184 0.028730 -0.001699 + 4 H 0.766304 0.962682 -2.668070 0.024596 0.023370 -0.008015 + 5 H -2.637793 0.678358 -0.766240 -0.026398 0.022255 0.025942 + 6 Cl 0.984417 -2.634867 1.489204 0.012979 -0.035595 0.022774 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58031119381224 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55466890 0.95401390 -1.05414699 2.000 + 2 1.04989355 7.51462788 3.51300263 1.720 + 3 -0.03581085 2.94209872 0.39234927 1.300 + 4 0.75067308 0.97634183 -2.68115128 1.300 + 5 -2.67293072 0.37586495 -1.90759461 1.300 + 6 1.01050523 -3.08533213 1.48469816 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.919 angstrom**2 + molecular volume = 77.184 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 532.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 532.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5177714536 1.63D-04 5.26D-05 532.6 + 2 -595.5177714566 9.23D-06 6.65D-06 532.9 + 3 -595.5177714574 2.53D-06 1.96D-06 533.0 + 4 -595.5177714501 7.20D-07 5.67D-07 533.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5177714501 + (electrostatic) solvation energy = 595.5177714501 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.517771450117 + One-electron energy = -962.792606607052 + Two-electron energy = 299.654236598334 + Nuclear repulsion energy = 61.672814398262 + COSMO energy = 5.947784160339 + + Time for solution = 0.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0450 + 2 -25.7521 + 3 -11.3533 + 4 -10.4325 + 5 -7.8956 + 6 -7.8943 + 7 -7.8943 + 8 -1.1972 + 9 -1.0011 + 10 -0.9377 + 11 -0.6006 + 12 -0.5867 + 13 -0.4124 + 14 -0.4111 + 15 -0.4106 + 16 -0.3064 + 17 -0.3064 + 18 -0.3047 + 19 0.0098 + 20 0.1936 + 21 0.2672 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8176 + 26 0.8849 + 27 0.9338 + 28 1.0043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197232D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842720 2 F s 10 -0.254355 2 F s + 11 0.224789 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.001051D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543810 6 Cl s 34 0.508015 6 Cl s + 26 -0.442649 6 Cl s 6 0.200211 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.376707D-01 + MO Center= -1.6D-01, 3.4D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.606290 1 C s 2 0.216688 1 C s + 1 -0.199338 1 C s 34 -0.195807 6 Cl s + 30 -0.184213 6 Cl s 21 0.160884 4 H s + 26 0.155316 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.005974D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.389795 1 C px 7 0.324487 1 C px + 23 -0.226056 5 H s 21 0.198616 4 H s + 24 -0.193557 5 H s 22 0.151755 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.867271D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328345 1 C pz 9 0.288829 1 C pz + 19 0.229142 3 H s 4 0.217856 1 C py + 20 0.215458 3 H s 8 0.206950 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.124478D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423698 6 Cl pz 37 0.415864 6 Cl pz + 32 -0.298570 6 Cl py 36 -0.299519 6 Cl py + 29 -0.200686 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.110505D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.560996 6 Cl px 35 0.541147 6 Cl px + 27 -0.263485 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.106458D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422714 6 Cl py 36 0.411264 6 Cl py + 33 0.369788 6 Cl pz 37 0.353260 6 Cl pz + 28 -0.199470 6 Cl py 29 -0.172863 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.064368D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596873 2 F px 12 0.462355 2 F px + 17 -0.221895 2 F py 13 -0.171935 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.064204D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532940 2 F pz 14 0.412818 2 F pz + 17 -0.294149 2 F py 16 -0.231868 2 F px + 13 -0.227916 2 F py 12 -0.179632 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.047366D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535755 2 F py 13 0.413523 2 F py + 18 0.347538 2 F pz 14 0.268156 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.848233D-03 + MO Center= -1.4D-01, 8.2D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.491251 1 C py 6 -0.415951 1 C s + 9 -0.350704 1 C pz 4 0.304423 1 C py + 36 0.266660 6 Cl py 5 -0.220668 1 C pz + 32 0.204562 6 Cl py 7 -0.169374 1 C px + 37 -0.163999 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.936146D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.228711 1 C s 20 -1.063230 3 H s + 24 -0.771762 5 H s 8 0.480380 1 C py + 7 -0.280061 1 C px 22 -0.231126 4 H s + 4 0.182974 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.672241D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.347304 5 H s 20 -0.894496 3 H s + 7 0.748696 1 C px 9 0.623427 1 C pz + 8 0.578839 1 C py 6 -0.397492 1 C s + 3 0.230588 1 C px 5 0.188748 1 C pz + 4 0.183139 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.962813D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904139 4 H s 6 -1.068728 1 C s + 9 0.820021 1 C pz 7 -0.789070 1 C px + 3 -0.202521 1 C px 5 0.202033 1 C pz + 24 -0.200346 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.116314D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767637 6 Cl s 34 -1.641767 6 Cl s + 26 -0.417709 6 Cl s 32 -0.197853 6 Cl py + 4 -0.183461 1 C py 36 0.183629 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.001669D-01 + MO Center= 2.7D-01, -1.0D+00, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.801248 6 Cl px 35 -0.726597 6 Cl px + 33 -0.649210 6 Cl pz 37 0.590202 6 Cl pz + 7 -0.458493 1 C px 9 0.406086 1 C pz + 3 0.330400 1 C px 21 0.318482 4 H s + 5 -0.275241 1 C pz 27 -0.233444 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.175710D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725009 6 Cl pz 37 -0.674913 6 Cl pz + 32 0.665875 6 Cl py 31 0.635669 6 Cl px + 36 -0.616758 6 Cl py 35 -0.591776 6 Cl px + 9 -0.224476 1 C pz 29 -0.209972 6 Cl pz + 28 -0.192926 6 Cl py 27 -0.184086 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.848861D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965455 6 Cl py 36 -0.940358 6 Cl py + 33 -0.528385 6 Cl pz 37 0.511107 6 Cl pz + 31 -0.390457 6 Cl px 35 0.381134 6 Cl px + 28 -0.276945 6 Cl py 30 0.238594 6 Cl s + 34 -0.238887 6 Cl s 4 -0.210944 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.338258D-01 + MO Center= -1.4D-01, -1.3D-01, -2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870058 1 C px 9 -0.845730 1 C pz + 35 -0.552264 6 Cl px 5 0.533221 1 C pz + 3 -0.524210 1 C px 31 0.514213 6 Cl px + 37 0.465870 6 Cl pz 21 -0.458128 4 H s + 33 -0.448850 6 Cl pz 6 0.243915 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.004331D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.736656 1 C pz 4 0.630127 1 C py + 7 0.611548 1 C px 8 -0.614591 1 C py + 3 -0.516085 1 C px 5 -0.509806 1 C pz + 34 -0.494762 6 Cl s 23 0.416053 5 H s + 30 0.375848 6 Cl s 19 0.313324 3 H s + + + center of mass + -------------- + x = 0.67622258 y = 0.73417789 z = 1.47527974 + + moments of inertia (a.u.) + ------------------ + 1575.064855828607 0.116590807186 -63.821262606629 + 0.116590807186 222.355442838659 -252.361573095549 + -63.821262606629 -252.361573095549 1425.834627641881 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.169447 0.000000 21.341549 + 1 0 1 0 -4.359827 0.000000 25.199394 + 1 0 0 1 -5.443698 0.000000 46.335614 + + 2 2 0 0 -20.576364 0.000000 36.834839 + 2 1 1 0 -5.811181 0.000000 14.452304 + 2 1 0 1 -3.597457 0.000000 65.279894 + 2 0 2 0 -80.046388 0.000000 685.265671 + 2 0 1 1 -23.703451 0.000000 151.502377 + 2 0 0 2 -31.594471 0.000000 166.193057 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.554669 0.954014 -1.054147 0.025186 -0.057258 0.011114 + 2 F 1.049894 7.514628 3.513003 0.001193 0.005494 0.003897 + 3 H -0.035811 2.942099 0.392349 0.024885 0.081428 0.036061 + 4 H 0.750673 0.976342 -2.681151 0.000647 0.016501 -0.023762 + 5 H -2.672931 0.375865 -1.907595 -0.065805 -0.010753 -0.049640 + 6 Cl 1.010505 -3.085332 1.484698 0.013894 -0.035411 0.022329 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51777145011727 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64591037 0.91599767 -1.17825040 2.000 + 2 1.59725292 8.65351550 4.16018987 1.720 + 3 0.20433384 3.34959156 0.59442207 1.300 + 4 0.77032718 1.00025757 -2.71698985 1.300 + 5 -3.02387737 -0.03439565 -2.31619659 1.300 + 6 1.54496470 -4.07386160 1.75397457 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.337 angstrom**2 + molecular volume = 85.654 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 533.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 533.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3738788545 1.64D-04 5.96D-05 533.5 + 2 -595.3738788623 7.55D-06 3.38D-06 533.8 + 3 -595.3738788841 1.15D-06 6.19D-07 533.9 + 4 -595.3738788645 2.66D-07 1.59D-07 534.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3738788645 + (electrostatic) solvation energy = 595.3738788645 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.373878864523 + One-electron energy = -943.150203462687 + Two-electron energy = 290.299939332898 + Nuclear repulsion energy = 51.541233504286 + COSMO energy = 5.935151760980 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9929 + 2 -25.7450 + 3 -11.3986 + 4 -10.3816 + 5 -7.8446 + 6 -7.8443 + 7 -7.8442 + 8 -1.1927 + 9 -0.9561 + 10 -0.9291 + 11 -0.5824 + 12 -0.5338 + 13 -0.3768 + 14 -0.3752 + 15 -0.3734 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0292 + 20 0.0699 + 21 0.1776 + 22 0.2825 + 23 0.7115 + 24 0.8252 + 25 0.8366 + 26 0.8564 + 27 0.9056 + 28 0.9927 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192688D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843329 2 F s 10 -0.254356 2 F s + 11 0.224311 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.561203D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546470 6 Cl s 34 0.545267 6 Cl s + 26 -0.454897 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.291055D-01 + MO Center= -1.3D-01, 3.9D-01, -8.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619662 1 C s 2 0.229651 1 C s + 1 -0.204576 1 C s 21 0.191377 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.823538D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360089 1 C px 7 0.312576 1 C px + 6 -0.234372 1 C s 21 0.218263 4 H s + 24 -0.193502 5 H s 5 -0.183604 1 C pz + 22 0.172833 4 H s 23 -0.168366 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.337845D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304597 1 C pz 5 0.287971 1 C pz + 8 0.244119 1 C py 20 0.245206 3 H s + 4 0.210420 1 C py 19 0.187675 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.768138D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511313 6 Cl px 31 0.495699 6 Cl px + 27 -0.236033 6 Cl px 36 0.200180 6 Cl py + 32 0.192336 6 Cl py 37 -0.176447 6 Cl pz + 33 -0.169991 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.752262D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546231 6 Cl pz 33 0.528999 6 Cl pz + 29 -0.252007 6 Cl pz 35 0.160086 6 Cl px + 31 0.153429 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.733831D-01 + MO Center= 7.8D-01, -2.1D+00, 8.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.528481 6 Cl py 32 0.506410 6 Cl py + 28 -0.241926 6 Cl py 35 -0.209953 6 Cl px + 31 -0.200747 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016181D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.498275 2 F px 12 0.384886 2 F px + 17 -0.312779 2 F py 18 0.281458 2 F pz + 13 -0.241606 2 F py 14 0.217406 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016163D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.472681 2 F pz 16 -0.397961 2 F px + 14 0.365116 2 F pz 12 -0.307402 2 F px + 17 -0.208628 2 F py 13 -0.161155 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013196D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532741 2 F py 13 0.411283 2 F py + 18 0.350160 2 F pz 14 0.270322 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.923343D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.412282 1 C py 6 0.407902 1 C s + 9 0.338388 1 C pz 20 -0.306695 3 H s + 4 -0.268042 1 C py 24 -0.234594 5 H s + 5 0.230994 1 C pz 7 0.152154 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.988631D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.732842 3 H s 6 -0.609756 1 C s + 24 0.466306 5 H s 8 -0.460099 1 C py + 4 -0.251425 1 C py 7 0.248350 1 C px + 19 0.190025 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.776088D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.033221 5 H s 20 -0.583738 3 H s + 7 0.558537 1 C px 9 0.468450 1 C pz + 8 0.426365 1 C py 6 -0.341557 1 C s + 3 0.250618 1 C px 5 0.200447 1 C pz + 4 0.197844 1 C py 23 0.157305 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.825130D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894870 4 H s 6 -1.185606 1 C s + 7 -0.755596 1 C px 9 0.753712 1 C pz + 3 -0.211667 1 C px 5 0.193397 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.115243D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.721567 6 Cl s 34 -1.579743 6 Cl s + 26 -0.413087 6 Cl s 4 -0.289623 1 C py + 5 0.184425 1 C pz 8 0.159479 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.252187D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.796619 6 Cl py 36 -0.703021 6 Cl py + 33 -0.582904 6 Cl pz 37 0.517450 6 Cl pz + 30 -0.499784 6 Cl s 34 0.482420 6 Cl s + 4 -0.417715 1 C py 8 0.288288 1 C py + 7 -0.262342 1 C px 3 0.242135 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.365583D-01 + MO Center= 3.8D-01, -1.2D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.781162 6 Cl px 35 -0.713671 6 Cl px + 9 0.605480 1 C pz 33 -0.564352 6 Cl pz + 37 0.520838 6 Cl pz 7 -0.505796 1 C px + 5 -0.430768 1 C pz 21 0.336356 4 H s + 3 0.305561 1 C px 27 -0.227708 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.564013D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.725237 6 Cl px 32 0.708131 6 Cl py + 33 0.678522 6 Cl pz 35 -0.675323 6 Cl px + 36 -0.658532 6 Cl py 37 -0.631683 6 Cl pz + 27 -0.210278 6 Cl px 28 -0.205368 6 Cl py + 29 -0.196730 6 Cl pz 9 -0.175236 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.056103D-01 + MO Center= 2.6D-02, -5.1D-01, 3.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.840141 1 C pz 7 -0.736507 1 C px + 33 0.543082 6 Cl pz 5 -0.539453 1 C pz + 31 -0.530517 6 Cl px 37 -0.521599 6 Cl pz + 35 0.512919 6 Cl px 21 0.446958 4 H s + 3 0.443850 1 C px 6 -0.244633 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.926530D-01 + MO Center= -3.8D-01, 6.4D-01, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.933622 3 H s 24 0.895644 5 H s + 7 0.882053 1 C px 8 0.858247 1 C py + 9 0.643797 1 C pz 4 -0.589241 1 C py + 3 -0.569575 1 C px 19 0.480379 3 H s + 5 -0.447994 1 C pz 23 -0.370171 5 H s + + + center of mass + -------------- + x = 1.08064835 y = 0.54044783 z = 1.76485929 + + moments of inertia (a.u.) + ------------------ + 2256.615720557350 3.321478936732 -103.627312195391 + 3.321478936732 317.593630549302 -354.671671738437 + -103.627312195391 -354.671671738437 2071.484551670370 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.34 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.631104 0.000000 34.714998 + 1 0 1 0 -3.504978 0.000000 18.437432 + 1 0 0 1 -7.056753 0.000000 55.751010 + + 2 2 0 0 -22.710735 0.000000 75.820715 + 2 1 1 0 -7.405142 0.000000 15.408201 + 2 1 0 1 -6.853607 0.000000 115.469617 + 2 0 2 0 -106.054332 0.000000 973.343669 + 2 0 1 1 -29.495177 0.000000 195.407165 + 2 0 0 2 -37.197796 0.000000 229.493655 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.645910 0.915998 -1.178250 0.042758 -0.064067 -0.010537 + 2 F 1.597253 8.653516 4.160190 0.000229 0.000836 0.000561 + 3 H 0.204334 3.349592 0.594422 0.032840 0.084243 0.040422 + 4 H 0.770327 1.000258 -2.716990 0.000274 0.016321 -0.013817 + 5 H -3.023877 -0.034396 -2.316197 -0.080471 -0.024566 -0.056215 + 6 Cl 1.544965 -4.073862 1.753975 0.004370 -0.012766 0.039586 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37387886452257 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61776841 0.84265276 -1.23712348 2.000 + 2 1.93737574 9.87082903 4.93568761 1.720 + 3 0.35353810 3.73642019 0.91544529 1.300 + 4 0.76655953 0.98067350 -2.72805943 1.300 + 5 -3.33258464 -0.06618185 -2.80230816 1.300 + 6 2.00706023 -4.98943792 2.45915165 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.983 angstrom**2 + molecular volume = 91.774 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 534.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 534.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2637397727 3.00D-04 1.30D-04 534.3 + 2 -595.2637397880 3.57D-05 1.75D-05 534.6 + 3 -595.2637397905 9.00D-06 4.87D-06 534.8 + 4 -595.2637398089 2.88D-06 2.12D-06 535.0 + 5 -595.2637397901 1.25D-06 9.39D-07 535.1 + 6 -595.2637397968 5.41D-07 4.40D-07 535.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2637397968 + (electrostatic) solvation energy = 595.2637397968 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.263739796759 + One-electron energy = -929.069530498081 + Two-electron energy = 283.485207832875 + Nuclear repulsion energy = 44.295222240286 + COSMO energy = 6.025360628161 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9801 + 2 -25.7452 + 3 -11.3859 + 4 -10.3695 + 5 -7.8324 + 6 -7.8324 + 7 -7.8324 + 8 -1.1932 + 9 -0.9475 + 10 -0.9106 + 11 -0.5437 + 12 -0.4624 + 13 -0.3697 + 14 -0.3695 + 15 -0.3688 + 16 -0.3021 + 17 -0.3021 + 18 -0.3021 + 19 -0.0549 + 20 0.0373 + 21 0.1102 + 22 0.3029 + 23 0.7239 + 24 0.8325 + 25 0.8596 + 26 0.8650 + 27 0.8894 + 28 0.9762 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193234D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.475233D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564192 6 Cl s 30 0.554925 6 Cl s + 26 -0.465160 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.105601D-01 + MO Center= -9.4D-02, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615167 1 C s 2 0.238340 1 C s + 21 0.220123 4 H s 1 -0.206786 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.436674D-01 + MO Center= -5.7D-01, 4.3D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.358881 1 C s 3 -0.326148 1 C px + 7 -0.283284 1 C px 5 0.237234 1 C pz + 21 -0.218955 4 H s 24 0.190492 5 H s + 9 0.183029 1 C pz 22 -0.178912 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.623919D-01 + MO Center= -4.2D-01, 7.5D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.303530 1 C pz 20 0.268284 3 H s + 5 0.257101 1 C pz 8 0.226809 1 C py + 24 -0.219448 5 H s 7 0.192233 1 C px + 4 0.178263 1 C py 19 0.157213 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.696771D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.432498 6 Cl pz 33 0.410745 6 Cl pz + 35 -0.388906 6 Cl px 31 -0.369887 6 Cl px + 29 -0.196470 6 Cl pz 27 0.176869 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.695494D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.350760 6 Cl py 35 0.337175 6 Cl px + 32 0.333620 6 Cl py 31 0.320643 6 Cl px + 37 0.318923 6 Cl pz 33 0.303288 6 Cl pz + 28 -0.159527 6 Cl py 27 -0.153327 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.687725D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.463125 6 Cl py 32 0.438797 6 Cl py + 35 -0.270975 6 Cl px 31 -0.257144 6 Cl px + 37 -0.223110 6 Cl pz 28 -0.210006 6 Cl py + 33 -0.210839 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.021209D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.412332 2 F pz 16 0.395221 2 F px + 14 0.318378 2 F pz 17 -0.315031 2 F py + 12 0.305166 2 F px 13 -0.243252 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.021206D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.508642 2 F px 12 0.392745 2 F px + 18 -0.386206 2 F pz 14 -0.298207 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.021035D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.555535 2 F py 13 0.428931 2 F py + 18 0.326015 2 F pz 14 0.251716 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.493311D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.526915 3 H s 6 -0.444497 1 C s + 24 0.361298 5 H s 9 -0.252892 1 C pz + 8 0.234463 1 C py 19 0.203940 3 H s + 5 -0.199263 1 C pz 4 0.150923 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.726342D-02 + MO Center= -2.8D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598045 1 C py 20 -0.464750 3 H s + 4 0.357885 1 C py 7 -0.242695 1 C px + 6 0.214096 1 C s 24 -0.213091 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.101681D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824615 5 H s 7 0.476456 1 C px + 9 0.398533 1 C pz 20 -0.394422 3 H s + 3 0.269101 1 C px 8 0.260816 1 C py + 6 -0.247235 1 C s 5 0.215033 1 C pz + 23 0.189086 5 H s 4 0.156382 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.029099D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.987541 4 H s 6 -1.292135 1 C s + 9 0.784934 1 C pz 7 -0.745183 1 C px + 3 -0.202476 1 C px 5 0.193504 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.239204D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.815982 6 Cl s 34 -1.673096 6 Cl s + 26 -0.434049 6 Cl s 4 -0.170248 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.325309D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.825311 6 Cl py 36 -0.749308 6 Cl py + 33 -0.513519 6 Cl pz 37 0.466161 6 Cl pz + 4 -0.435251 1 C py 31 -0.375542 6 Cl px + 35 0.340987 6 Cl px 8 0.331098 1 C py + 5 0.308024 1 C pz 30 -0.305808 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.596264D-01 + MO Center= 7.7D-01, -2.0D+00, 9.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.824718 6 Cl px 35 -0.763998 6 Cl px + 33 -0.745964 6 Cl pz 37 0.691220 6 Cl pz + 7 -0.445596 1 C px 9 0.427097 1 C pz + 3 0.277276 1 C px 21 0.272179 4 H s + 5 -0.250752 1 C pz 27 -0.239541 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.650037D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756158 6 Cl py 33 0.712520 6 Cl pz + 36 -0.702682 6 Cl py 31 0.684481 6 Cl px + 37 -0.662107 6 Cl pz 35 -0.636053 6 Cl px + 28 -0.219417 6 Cl py 29 -0.206757 6 Cl pz + 27 -0.198620 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.894383D-01 + MO Center= -9.3D-02, -2.1D-01, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.884608 1 C px 9 -0.870720 1 C pz + 3 -0.535146 1 C px 21 -0.536475 4 H s + 5 0.510747 1 C pz 31 0.459292 6 Cl px + 35 -0.432716 6 Cl px 6 0.355866 1 C s + 33 -0.326203 6 Cl pz 37 0.306832 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.762242D-01 + MO Center= 5.2D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.774213 1 C py 8 -0.721064 1 C py + 32 0.523903 6 Cl py 36 -0.518781 6 Cl py + 3 -0.365533 1 C px 7 0.362051 1 C px + 33 -0.345989 6 Cl pz 37 0.342482 6 Cl pz + 5 -0.340674 1 C pz 9 0.322446 1 C pz + + + center of mass + -------------- + x = 1.41103905 y = 0.40373819 z = 2.32302758 + + moments of inertia (a.u.) + ------------------ + 3070.538112977668 30.104561481497 -144.920764666056 + 30.104561481497 427.913475664690 -420.251296300405 + -144.920764666056 -420.251296300405 2825.228504950933 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.500127 0.000000 45.637308 + 1 0 1 0 -3.168148 0.000000 13.723845 + 1 0 0 1 -8.705766 0.000000 74.189103 + + 2 2 0 0 -25.221321 0.000000 116.370316 + 2 1 1 0 -8.207366 0.000000 1.041684 + 2 1 0 1 -11.205677 0.000000 182.123735 + 2 0 2 0 -136.032676 0.000000 1319.293052 + 2 0 1 1 -35.731729 0.000000 224.563442 + 2 0 0 2 -46.392472 0.000000 347.371492 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617768 0.842653 -1.237123 0.097029 -0.060821 -0.017446 + 2 F 1.937376 9.870829 4.935688 0.000039 0.000113 0.000104 + 3 H 0.353538 3.736420 0.915445 0.023374 0.069130 0.035308 + 4 H 0.766560 0.980673 -2.728059 -0.045741 0.010152 0.037218 + 5 H -3.332585 -0.066182 -2.802308 -0.075569 -0.016735 -0.056579 + 6 Cl 2.007060 -4.989438 2.459152 0.000868 -0.001839 0.001395 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26373979675895 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60066760 0.80286798 -1.25399485 2.000 + 2 2.33804068 11.10820038 5.74362037 1.720 + 3 0.49252053 4.16801616 1.19661578 1.300 + 4 0.71000788 1.02863127 -2.82481709 1.300 + 5 -3.67030058 -0.18301052 -3.34249137 1.300 + 6 2.39469815 -5.90669916 3.12507794 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.559 angstrom**2 + molecular volume = 96.647 angstrom**3 + G(cav/disp) = 1.668 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 535.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 535.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1676335912 6.61D-05 2.04D-05 535.7 + 2 -595.1676335922 2.07D-06 1.00D-06 535.9 + 3 -595.1676336045 6.94D-07 5.88D-07 536.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1676336045 + (electrostatic) solvation energy = 595.1676336045 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.167633604515 + One-electron energy = -918.407976561798 + Two-electron energy = 278.313105293304 + Nuclear repulsion energy = 38.827047135648 + COSMO energy = 6.100190528331 + + Time for solution = 0.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3638 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8893 + 11 -0.5089 + 12 -0.3982 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0881 + 20 0.0378 + 21 0.0576 + 22 0.3026 + 23 0.7296 + 24 0.8595 + 25 0.8666 + 26 0.8668 + 27 0.9033 + 28 0.9492 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192986D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461849D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565236 6 Cl s 30 0.554648 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892826D-01 + MO Center= -6.4D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602314 1 C s 2 0.240338 1 C s + 21 0.227873 4 H s 1 -0.205218 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.088675D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.456354 1 C s 5 0.296732 1 C pz + 3 -0.276694 1 C px 9 0.246286 1 C pz + 7 -0.238866 1 C px 21 -0.218342 4 H s + 22 -0.201419 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.981581D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334168 5 H s 9 -0.278785 1 C pz + 20 -0.259786 3 H s 7 -0.243963 1 C px + 5 -0.210540 1 C pz 8 -0.210358 1 C py + 3 -0.179808 1 C px 23 0.166788 5 H s + 4 -0.152362 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683091D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.480777 6 Cl px 31 0.455898 6 Cl px + 37 -0.323856 6 Cl pz 33 -0.307127 6 Cl pz + 27 -0.218143 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682988D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.425702 6 Cl pz 33 0.403638 6 Cl pz + 35 0.315976 6 Cl px 31 0.299605 6 Cl px + 36 0.241513 6 Cl py 32 0.229144 6 Cl py + 29 -0.193140 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682778D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.526861 6 Cl py 32 0.499279 6 Cl py + 28 -0.238934 6 Cl py 37 -0.230918 6 Cl pz + 33 -0.218727 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018766D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495052 2 F py 18 0.384826 2 F pz + 13 0.382235 2 F py 14 0.297128 2 F pz + 16 0.179744 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018692D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523774 2 F pz 14 0.404418 2 F pz + 17 -0.336416 2 F py 13 -0.259754 2 F py + 16 -0.194824 2 F px 12 -0.150428 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018690D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.595993 2 F px 12 0.460180 2 F px + 17 -0.259271 2 F py 13 -0.200189 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.808485D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597092 3 H s 24 0.395475 5 H s + 6 -0.328507 1 C s 19 0.251690 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.782154D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655182 1 C py 4 0.397481 1 C py + 20 -0.318157 3 H s 7 -0.198100 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.759802D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.659710 5 H s 7 0.456939 1 C px + 9 0.364147 1 C pz 3 0.292591 1 C px + 20 -0.288151 3 H s 5 0.226288 1 C pz + 23 0.194722 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.026402D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.957969 4 H s 6 -1.270423 1 C s + 9 0.813989 1 C pz 7 -0.680277 1 C px + 5 0.212529 1 C pz 3 -0.190976 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296392D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858420 6 Cl s 34 -1.713873 6 Cl s + 26 -0.443685 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595197D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932120 6 Cl py 36 -0.862640 6 Cl py + 33 -0.579197 6 Cl pz 37 0.536013 6 Cl pz + 31 -0.446214 6 Cl px 35 0.412963 6 Cl px + 28 -0.270834 6 Cl py 4 -0.258384 1 C py + 9 -0.210554 1 C pz 8 0.207872 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665914D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942506 6 Cl px 35 -0.875554 6 Cl px + 33 -0.811678 6 Cl pz 37 0.754017 6 Cl pz + 27 -0.273526 6 Cl px 29 0.235558 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668018D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769183 6 Cl py 33 0.726700 6 Cl pz + 36 -0.714618 6 Cl py 37 -0.675147 6 Cl pz + 31 0.662395 6 Cl px 35 -0.615404 6 Cl px + 28 -0.223218 6 Cl py 29 -0.210890 6 Cl pz + 27 -0.192228 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033389D-01 + MO Center= -3.6D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984629 1 C pz 7 0.926260 1 C px + 21 -0.594355 4 H s 3 -0.589469 1 C px + 5 0.578246 1 C pz 6 0.400396 1 C s + 22 -0.271427 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.491553D-01 + MO Center= -1.6D-01, 8.1D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.900179 1 C py 8 -0.777416 1 C py + 3 -0.447086 1 C px 7 0.429195 1 C px + 5 -0.305025 1 C pz 32 0.276351 6 Cl py + 36 -0.266919 6 Cl py 9 0.249124 1 C pz + 33 -0.190199 6 Cl pz 37 0.183687 6 Cl pz + + + center of mass + -------------- + x = 1.71709717 y = 0.27793361 z = 2.87491474 + + moments of inertia (a.u.) + ------------------ + 4022.946985729476 36.440775313543 -196.221708038852 + 36.440775313543 557.278437402852 -502.143076889295 + -196.221708038852 -502.143076889295 3704.928533517824 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105254 0.000000 55.680457 + 1 0 1 0 -2.800560 0.000000 9.390762 + 1 0 0 1 -9.984472 0.000000 92.324246 + + 2 2 0 0 -28.572623 0.000000 163.068358 + 2 1 1 0 -10.268169 0.000000 -6.156794 + 2 1 0 1 -16.901282 0.000000 263.451943 + 2 0 2 0 -168.682174 0.000000 1725.975170 + 2 0 1 1 -43.086291 0.000000 257.063131 + 2 0 0 2 -57.818382 0.000000 492.945228 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.600668 0.802868 -1.253995 0.055061 -0.045158 0.025681 + 2 F 2.338041 11.108200 5.743620 0.000027 0.000061 0.000067 + 3 H 0.492521 4.168016 1.196616 0.013879 0.049165 0.024502 + 4 H 0.710008 1.028631 -2.824817 -0.007235 0.009357 -0.001260 + 5 H -3.670301 -0.183011 -3.342491 -0.061760 -0.013127 -0.049309 + 6 Cl 2.394698 -5.906699 3.125078 0.000029 -0.000297 0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16763360451489 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57954554 0.75742554 -1.26677226 2.000 + 2 2.69856449 12.54990774 6.47679761 1.720 + 3 0.62158876 4.69119346 1.47066168 1.300 + 4 0.65252942 1.06706722 -2.93308386 1.300 + 5 -3.99619919 -0.34726563 -3.85944027 1.300 + 6 2.63126578 -6.82303583 3.47571109 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.124 angstrom**2 + molecular volume = 100.158 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 536.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 536.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0968053590 4.63D-05 2.00D-05 536.4 + 2 -595.0968053706 2.65D-06 2.28D-06 536.7 + 3 -595.0968053615 1.95D-06 1.49D-06 536.9 + 4 -595.0968053655 9.33D-07 7.46D-07 537.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0968053655 + (electrostatic) solvation energy = 595.0968053655 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.096805365531 + One-electron energy = -910.236153834114 + Two-electron energy = 274.308010510276 + Nuclear repulsion energy = 34.755955527924 + COSMO energy = 6.075382430384 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3555 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3447 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1105 + 20 0.0194 + 21 0.0377 + 22 0.2964 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9176 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193408D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462687D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782008D-01 + MO Center= -5.7D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599390 1 C s 2 0.246201 1 C s + 21 0.227315 4 H s 1 -0.205763 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984451D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500834 1 C s 5 0.341501 1 C pz + 9 0.290472 1 C pz 3 -0.236419 1 C px + 21 -0.217657 4 H s 22 -0.213906 4 H s + 7 -0.198160 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684260D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493772 6 Cl py 32 0.467985 6 Cl py + 37 -0.299029 6 Cl pz 33 -0.283412 6 Cl pz + 28 -0.223951 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684079D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402649 6 Cl px 37 -0.385828 6 Cl pz + 31 0.381695 6 Cl px 33 -0.365755 6 Cl pz + 27 -0.182650 6 Cl px 29 0.175022 6 Cl pz + 36 -0.168906 6 Cl py 32 -0.160110 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684056D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413628 6 Cl px 31 0.392108 6 Cl px + 37 0.318190 6 Cl pz 33 0.301633 6 Cl pz + 36 0.259193 6 Cl py 32 0.245716 6 Cl py + 27 -0.187632 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.446617D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.487223 5 H s 7 -0.268580 1 C px + 9 -0.250543 1 C pz 20 -0.192744 3 H s + 23 0.190453 5 H s 3 -0.187643 1 C px + 5 -0.175486 1 C pz 8 -0.169731 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022998D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514843 2 F py 13 0.397516 2 F py + 18 0.368919 2 F pz 14 0.284846 2 F pz + 16 0.155924 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022914D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485691 2 F pz 14 0.375012 2 F pz + 16 -0.364917 2 F px 12 -0.281760 2 F px + 17 -0.237512 2 F py 13 -0.183388 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022912D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517683 2 F px 12 0.399714 2 F px + 17 -0.322490 2 F py 13 -0.249001 2 F py + 18 0.231250 2 F pz 14 0.178553 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.104975D-01 + MO Center= -8.8D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657576 3 H s 24 0.321168 5 H s + 19 0.304452 3 H s 6 -0.175795 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.936855D-02 + MO Center= -8.9D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551074 5 H s 7 0.372133 1 C px + 9 0.303432 1 C pz 8 0.290923 1 C py + 20 -0.262506 3 H s 3 0.259279 1 C px + 5 0.206393 1 C pz 4 0.197516 1 C py + 23 0.173583 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.770100D-02 + MO Center= -3.2D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603979 1 C py 4 0.361942 1 C py + 7 -0.331538 1 C px 3 -0.204125 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.964301D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894530 4 H s 6 -1.212321 1 C s + 9 0.824530 1 C pz 7 -0.614348 1 C px + 5 0.230914 1 C pz 3 -0.179246 1 C px + 8 -0.159983 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299736D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861672 6 Cl s 34 -1.716971 6 Cl s + 26 -0.444431 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657896D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993432 6 Cl py 36 -0.922484 6 Cl py + 33 -0.599663 6 Cl pz 37 0.556836 6 Cl pz + 31 -0.437738 6 Cl px 35 0.406478 6 Cl px + 28 -0.288343 6 Cl py 29 0.174052 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666999D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914469 6 Cl px 35 -0.849538 6 Cl px + 33 -0.843524 6 Cl pz 37 0.783629 6 Cl pz + 27 -0.265387 6 Cl px 29 0.244798 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667130D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740138 6 Cl py 31 0.726770 6 Cl px + 33 0.695128 6 Cl pz 36 -0.687589 6 Cl py + 35 -0.675171 6 Cl px 37 -0.645775 6 Cl pz + 28 -0.214794 6 Cl py 27 -0.210914 6 Cl px + 29 -0.201731 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175958D-01 + MO Center= -4.3D-01, 3.8D-01, -4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073940 1 C pz 7 -0.802537 1 C px + 5 -0.696836 1 C pz 21 0.539363 4 H s + 3 0.524576 1 C px 6 -0.338102 1 C s + 22 0.270199 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228368D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847654 1 C py 8 -0.714242 1 C py + 19 0.681077 3 H s 20 -0.469646 3 H s + 5 0.205434 1 C pz 7 -0.205276 1 C px + 21 0.188341 4 H s + + + center of mass + -------------- + x = 1.93624314 y = 0.20838879 z = 3.24718487 + + moments of inertia (a.u.) + ------------------ + 5184.593358186222 12.455252468049 -241.441303074067 + 12.455252468049 679.826234800105 -661.919495057695 + -241.441303074067 -661.919495057695 4790.276672602473 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.628539 0.000000 62.819244 + 1 0 1 0 -1.845232 0.000000 6.913109 + 1 0 0 1 -9.897011 0.000000 104.455771 + + 2 2 0 0 -34.741348 0.000000 202.037779 + 2 1 1 0 -13.474008 0.000000 1.962121 + 2 1 0 1 -25.113097 0.000000 331.604567 + 2 0 2 0 -206.940985 0.000000 2235.625246 + 2 0 1 1 -52.868956 0.000000 327.748289 + 2 0 0 2 -70.814756 0.000000 618.199192 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.579546 0.757426 -1.266772 0.045534 -0.009445 0.039738 + 2 F 2.698564 12.549908 6.476798 0.000025 0.000067 0.000062 + 3 H 0.621589 4.691193 1.470662 0.003819 0.016940 0.007832 + 4 H 0.652529 1.067067 -2.933084 0.002480 0.005565 -0.006664 + 5 H -3.996199 -0.347266 -3.859440 -0.051876 -0.013028 -0.041046 + 6 Cl 2.631266 -6.823036 3.475711 0.000018 -0.000100 0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09680536553094 + neb: reducing timestep= 1.2500000000000002E-002 + neb: sum0a,sum0b,sum0,sum0_old= 0.20884579607414477 0.20920920609220611 0.20920920609220611 0.20884579607414477 6 F 7.8125000000000015E-004 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.20884579607414477 0.20920920609220611 0.20884579607414477 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47778621 1.02155252 -0.72560220 2.000 + 2 -0.01100611 4.41306265 1.56370379 1.720 + 3 0.25475416 2.12711288 0.57662764 1.300 + 4 0.50364097 0.98693231 -2.34782286 1.300 + 5 -2.27012298 0.77905113 -0.26002259 1.300 + 6 0.66760626 -1.53422078 0.74033025 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.163 angstrom**2 + molecular volume = 55.817 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 537.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 537.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5268537666 2.77D-04 6.74D-05 537.9 + 2 -595.5268537696 4.43D-06 3.42D-06 538.2 + 3 -595.5268537648 7.38D-07 5.67D-07 538.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5268537648 + (electrostatic) solvation energy = 595.5268537648 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.526853764815 + One-electron energy = -1044.157499697403 + Two-electron energy = 339.942867028594 + Nuclear repulsion energy = 101.759067686575 + COSMO energy = 6.928711217420 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0520 + 2 -25.8301 + 3 -11.1078 + 4 -10.4536 + 5 -7.9181 + 6 -7.9131 + 7 -7.9130 + 8 -1.2808 + 9 -1.1579 + 10 -0.8700 + 11 -0.6533 + 12 -0.6177 + 13 -0.5006 + 14 -0.4243 + 15 -0.4151 + 16 -0.3706 + 17 -0.3678 + 18 -0.2901 + 19 0.2863 + 20 0.3339 + 21 0.3848 + 22 0.5074 + 23 0.7644 + 24 0.8285 + 25 0.8356 + 26 0.8896 + 27 0.9410 + 28 1.0244 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280824D+00 + MO Center= -2.3D-03, 2.2D+00, 7.8D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792404 2 F s 10 -0.245583 2 F s + 11 0.224644 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.157909D+00 + MO Center= 1.2D-01, -2.2D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.458855 6 Cl s 6 0.415876 1 C s + 26 -0.365422 6 Cl s 34 0.300301 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.699990D-01 + MO Center= -5.1D-03, 3.5D-02, -2.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573703 1 C s 34 -0.459248 6 Cl s + 30 -0.358268 6 Cl s 26 0.291514 6 Cl s + 1 -0.169790 1 C s 2 0.159658 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.533058D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.269625 1 C px 5 -0.248804 1 C pz + 21 0.226329 4 H s 7 0.224355 1 C px + 9 -0.213038 1 C pz 23 -0.187960 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.176693D-01 + MO Center= -1.5D-01, 6.3D-01, -1.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.207366 3 H s 5 0.206246 1 C pz + 3 0.202331 1 C px 4 0.185196 1 C py + 9 0.176006 1 C pz 7 0.174262 1 C px + 8 0.155720 1 C py 17 -0.153499 2 F py + 15 -0.152300 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.006326D-01 + MO Center= 1.2D-01, -1.7D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408992 6 Cl py 36 0.261005 6 Cl py + 34 -0.216665 6 Cl s 33 -0.214783 6 Cl pz + 4 -0.210740 1 C py 8 -0.191481 1 C py + 28 -0.190121 6 Cl py 31 -0.154599 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.242964D-01 + MO Center= 2.6D-01, -1.5D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445703 6 Cl pz 37 0.410775 6 Cl pz + 32 0.250219 6 Cl py 36 0.247059 6 Cl py + 17 0.214253 2 F py 29 -0.206165 6 Cl pz + 13 0.180137 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.150920D-01 + MO Center= 2.5D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512759 6 Cl px 35 0.487018 6 Cl px + 27 -0.237024 6 Cl px 33 -0.233076 6 Cl pz + 37 -0.224289 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.705887D-01 + MO Center= -6.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.427252 2 F pz 16 0.391030 2 F px + 14 -0.338637 2 F pz 12 0.310462 2 F px + 17 0.268905 2 F py 13 0.214083 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.678197D-01 + MO Center= -1.8D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.491066 2 F px 12 0.393094 2 F px + 18 0.349120 2 F pz 20 0.277805 3 H s + 14 0.273017 2 F pz 6 -0.169761 1 C s + 17 -0.160198 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.900822D-01 + MO Center= 3.2D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447157 2 F py 6 0.360380 1 C s + 13 0.349975 2 F py 18 0.271900 2 F pz + 36 -0.247242 6 Cl py 9 0.244651 1 C pz + 32 -0.224981 6 Cl py 4 0.218903 1 C py + 8 0.213867 1 C py 14 0.212644 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.862910D-01 + MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.836832 1 C s 34 -1.077553 6 Cl s + 8 -1.044590 1 C py 36 -0.976483 6 Cl py + 37 0.608207 6 Cl pz 24 -0.512123 5 H s + 35 0.463180 6 Cl px 22 -0.421667 4 H s + 9 0.391984 1 C pz 4 -0.282608 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.338972D-01 + MO Center= -4.1D-01, 4.6D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.783679 1 C s 24 -1.342440 5 H s + 22 -1.303549 4 H s 9 -0.617332 1 C pz + 7 -0.500783 1 C px 8 0.265166 1 C py + 36 0.264832 6 Cl py 30 0.259023 6 Cl s + 20 -0.171329 3 H s 5 -0.150802 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.847658D-01 + MO Center= -4.9D-01, 4.0D-01, -7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.969766 4 H s 24 -1.940963 5 H s + 7 -1.489486 1 C px 9 1.205004 1 C pz + 3 -0.207525 1 C px 20 -0.185614 3 H s + 5 0.159881 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.073759D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.712595 3 H s 6 -1.624736 1 C s + 9 -1.203779 1 C pz 8 -0.831659 1 C py + 7 -0.781954 1 C px 34 0.593268 6 Cl s + 15 -0.554567 2 F s 30 -0.500591 6 Cl s + 24 -0.410022 5 H s 17 0.333254 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.643884D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.465282 6 Cl s 30 1.363085 6 Cl s + 32 -0.752959 6 Cl py 36 0.562817 6 Cl py + 20 0.424127 3 H s 8 -0.399949 1 C py + 6 -0.368804 1 C s 26 -0.303810 6 Cl s + 31 0.233683 6 Cl px 33 0.224335 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.285211D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.016251 6 Cl pz 33 0.964089 6 Cl pz + 35 -0.675260 6 Cl px 31 0.631643 6 Cl px + 34 0.445653 6 Cl s 32 0.318110 6 Cl py + 29 -0.273770 6 Cl pz 30 -0.262676 6 Cl s + 6 -0.221867 1 C s 9 -0.207045 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356366D-01 + MO Center= 3.8D-01, -8.4D-01, 4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.025138 6 Cl px 31 1.007214 6 Cl px + 37 0.734493 6 Cl pz 33 -0.706202 6 Cl pz + 27 -0.286075 6 Cl px 24 -0.254133 5 H s + 22 0.246928 4 H s 29 0.200166 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.895738D-01 + MO Center= -3.0D-01, 6.9D-02, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.429709 6 Cl s 30 -1.048642 6 Cl s + 36 0.802291 6 Cl py 8 0.672632 1 C py + 20 -0.561622 3 H s 9 0.543534 1 C pz + 37 -0.541931 6 Cl pz 35 -0.530634 6 Cl px + 7 0.519990 1 C px 32 -0.472093 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.410002D-01 + MO Center= 3.0D-01, 2.2D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.523473 6 Cl s 20 1.446290 3 H s + 36 -1.344446 6 Cl py 30 0.974692 6 Cl s + 7 0.750989 1 C px 32 0.723443 6 Cl py + 3 -0.394419 1 C px 15 -0.379485 2 F s + 19 -0.339377 3 H s 24 0.274620 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.024422D+00 + MO Center= -3.7D-02, 6.7D-01, -3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219356 1 C pz 7 -1.003423 1 C px + 8 -0.935704 1 C py 34 -0.715606 6 Cl s + 5 -0.583089 1 C pz 4 0.577664 1 C py + 21 0.573442 4 H s 22 0.534587 4 H s + 36 -0.505832 6 Cl py 24 -0.450763 5 H s + + + center of mass + -------------- + x = 0.23016620 y = 0.67216837 z = 0.64997185 + + moments of inertia (a.u.) + ------------------ + 488.563380743165 54.005688512175 -10.346665671586 + 54.005688512175 68.938073923222 -51.044458842044 + -10.346665671586 -51.044458842044 459.999612895427 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.75 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.86 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.352629 0.000000 6.871806 + 1 0 1 0 -2.563936 0.000000 23.658222 + 1 0 0 1 -1.621078 0.000000 20.274117 + + 2 2 0 0 -19.371754 0.000000 14.419649 + 2 1 1 0 0.683884 0.000000 -21.507571 + 2 1 0 1 -0.799811 0.000000 9.882160 + 2 0 2 0 -36.913061 0.000000 227.658248 + 2 0 1 1 -4.955652 0.000000 37.056789 + 2 0 0 2 -21.755271 0.000000 40.395411 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477786 1.021553 -0.725602 -0.003174 0.027079 0.045941 + 2 F -0.011006 4.413063 1.563704 -0.005172 -0.075876 -0.049996 + 3 H 0.254754 2.127113 0.576628 -0.016449 -0.093202 -0.021031 + 4 H 0.503641 0.986932 -2.347823 0.001007 -0.017179 0.074323 + 5 H -2.270123 0.779051 -0.260023 0.091381 -0.017256 0.023955 + 6 Cl 0.667606 -1.534221 0.740330 -0.067592 0.176434 -0.073192 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.52685376481497 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59988290 1.01581575 -1.16341578 2.000 + 2 0.48087040 4.75902638 2.77268102 1.720 + 3 -0.16656225 2.64864420 -0.09782488 1.300 + 4 0.81900415 0.93729451 -2.55184156 1.300 + 5 -2.29118534 0.70041460 -0.15560902 1.300 + 6 0.77291635 -1.83551441 1.22722889 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.727 angstrom**2 + molecular volume = 65.218 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 538.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 538.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5890150836 8.18D-05 2.01D-05 538.5 + 2 -595.5890150867 1.24D-06 7.13D-07 538.7 + 3 -595.5890150847 2.15D-07 1.70D-07 538.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5890150847 + (electrostatic) solvation energy = 595.5890150847 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589015084667 + One-electron energy = -1010.091952557111 + Two-electron energy = 322.974378684952 + Nuclear repulsion energy = 84.646306072760 + COSMO energy = 6.882252714731 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0592 + 2 -25.8082 + 3 -11.2332 + 4 -10.4506 + 5 -7.9141 + 6 -7.9116 + 7 -7.9114 + 8 -1.2349 + 9 -1.0662 + 10 -0.9320 + 11 -0.6829 + 12 -0.5597 + 13 -0.4458 + 14 -0.4261 + 15 -0.4169 + 16 -0.3454 + 17 -0.3449 + 18 -0.3284 + 19 0.1222 + 20 0.2545 + 21 0.3813 + 22 0.4257 + 23 0.7299 + 24 0.8096 + 25 0.8404 + 26 0.8793 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234917D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828502 2 F s 10 -0.253186 2 F s + 11 0.229356 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066221D+00 + MO Center= 1.6D-01, -4.3D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.472524 6 Cl s 34 0.396998 6 Cl s + 26 -0.379582 6 Cl s 6 0.358603 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.319836D-01 + MO Center= -6.1D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540654 1 C s 34 -0.366191 6 Cl s + 30 -0.330569 6 Cl s 26 0.275124 6 Cl s + 2 0.182594 1 C s 1 -0.176139 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.828614D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309202 1 C px 7 0.277634 1 C px + 5 -0.254500 1 C pz 21 0.235271 4 H s + 9 -0.230996 1 C pz 23 -0.203508 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.596880D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316227 1 C py 8 0.273594 1 C py + 19 0.236987 3 H s 20 0.178415 3 H s + 5 0.172594 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.458082D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465887 6 Cl py 36 0.416330 6 Cl py + 28 -0.220166 6 Cl py 33 -0.207370 6 Cl pz + 37 -0.176745 6 Cl pz 9 0.163335 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261104D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.394755 6 Cl pz 31 0.389592 6 Cl px + 37 -0.370638 6 Cl pz 35 0.368319 6 Cl px + 29 0.184109 6 Cl pz 32 -0.184024 6 Cl py + 27 -0.181776 6 Cl px 36 -0.174983 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.169303D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415041 6 Cl px 35 0.392135 6 Cl px + 33 0.306867 6 Cl pz 37 0.285724 6 Cl pz + 32 0.203897 6 Cl py 27 -0.193510 6 Cl px + 36 0.194137 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.454488D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618792 2 F px 12 0.490084 2 F px + 18 -0.169211 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.449357D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534587 2 F py 13 0.423050 2 F py + 18 -0.326610 2 F pz 14 -0.259316 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283650D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487401 2 F pz 14 0.394131 2 F pz + 17 0.327760 2 F py 20 -0.322823 3 H s + 6 0.283480 1 C s 13 0.266327 2 F py + 8 0.209067 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.221984D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.563086 1 C pz 8 -0.510090 1 C py + 36 -0.449926 6 Cl py 7 0.408273 1 C px + 37 0.363379 6 Cl pz 6 0.318938 1 C s + 34 -0.313048 6 Cl s 4 -0.240389 1 C py + 5 0.235852 1 C pz 32 -0.219743 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544991D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.739979 1 C s 24 -1.187786 5 H s + 22 -1.119276 4 H s 8 -0.330915 1 C py + 9 -0.170254 1 C pz 7 -0.153353 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.812612D-01 + MO Center= -3.7D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.009693 4 H s 24 -1.934119 5 H s + 7 -1.489665 1 C px 9 1.171669 1 C pz + 3 -0.250509 1 C px 5 0.182822 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257434D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.047257 3 H s 6 -1.463696 1 C s + 8 -0.952951 1 C py 9 -0.641790 1 C pz + 7 -0.270599 1 C px 15 -0.225757 2 F s + 18 0.225196 2 F pz 30 -0.224800 6 Cl s + 4 -0.218734 1 C py 34 0.176683 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.299248D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662731 6 Cl s 34 -1.599653 6 Cl s + 32 -0.391198 6 Cl py 26 -0.382649 6 Cl s + 36 0.306597 6 Cl py 20 0.278048 3 H s + 33 0.246031 6 Cl pz 31 0.209264 6 Cl px + 6 -0.207257 1 C s 37 -0.190484 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.095670D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762412 6 Cl pz 37 -0.697374 6 Cl pz + 32 0.643313 6 Cl py 36 -0.573441 6 Cl py + 31 0.424816 6 Cl px 35 -0.379009 6 Cl px + 19 0.248366 3 H s 5 0.232868 1 C pz + 9 -0.228282 1 C pz 4 0.221767 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.403509D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007972 6 Cl px 35 -0.980615 6 Cl px + 37 0.704181 6 Cl pz 33 -0.687905 6 Cl pz + 24 -0.331147 5 H s 27 -0.287684 6 Cl px + 22 0.202583 4 H s 29 0.196310 6 Cl pz + 36 -0.195380 6 Cl py 32 0.169768 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.793494D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.170849 6 Cl py 34 0.998564 6 Cl s + 32 -0.885242 6 Cl py 9 -0.701114 1 C pz + 30 -0.703097 6 Cl s 35 -0.519441 6 Cl px + 8 0.503278 1 C py 37 -0.451361 6 Cl pz + 5 0.431264 1 C pz 31 0.383737 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.270162D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.069111 1 C py 37 -0.753298 6 Cl pz + 34 0.707811 6 Cl s 4 -0.552247 1 C py + 33 0.522445 6 Cl pz 35 -0.519308 6 Cl px + 30 -0.506369 6 Cl s 19 -0.455741 3 H s + 7 0.417069 1 C px 22 -0.368089 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048813D+00 + MO Center= -3.3D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.753972 1 C py 4 -0.685019 1 C py + 7 -0.592582 1 C px 3 0.530115 1 C px + 6 0.519732 1 C s 5 0.452207 1 C pz + 32 0.415815 6 Cl py 36 -0.372361 6 Cl py + 30 0.310220 6 Cl s 33 -0.305960 6 Cl pz + + + center of mass + -------------- + x = 0.39590253 y = 0.61947083 z = 1.14222702 + + moments of inertia (a.u.) + ------------------ + 674.003646393803 31.653638331763 -33.946150007227 + 31.653638331763 156.332614856686 -106.138651103482 + -33.946150007227 -106.138651103482 567.236780180119 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.073856 0.000000 12.229371 + 1 0 1 0 -2.578964 0.000000 22.008740 + 1 0 0 1 -3.501874 0.000000 36.031250 + + 2 2 0 0 -19.449490 0.000000 20.344120 + 2 1 1 0 -1.570100 0.000000 -8.456129 + 2 1 0 1 -2.660357 0.000000 30.595305 + 2 0 2 0 -41.110254 0.000000 275.685620 + 2 0 1 1 -11.171959 0.000000 70.612404 + 2 0 0 2 -26.671199 0.000000 109.460280 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.599883 1.015816 -1.163416 -0.031312 -0.014118 -0.072355 + 2 F 0.480870 4.759026 2.772681 0.001805 0.001471 0.007940 + 3 H -0.166562 2.648644 -0.097825 -0.025148 -0.023439 -0.028539 + 4 H 0.819004 0.937295 -2.551842 0.020926 0.020960 0.041912 + 5 H -2.291185 0.700415 -0.155609 0.046686 0.017705 0.051403 + 6 Cl 0.772916 -1.835514 1.227229 -0.012957 -0.002579 -0.000362 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58901508466727 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58782497 1.00061021 -1.09738253 2.000 + 2 1.08464130 6.07369609 3.34419877 1.720 + 3 -0.26407990 2.74895209 0.09214398 1.300 + 4 0.76632326 0.96269959 -2.66807602 1.300 + 5 -2.63781272 0.67837957 -0.76620176 1.300 + 6 0.98442637 -2.63488695 1.48922141 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.144 angstrom**2 + molecular volume = 71.461 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 539.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 539.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5803024298 8.16D-05 3.17D-05 539.3 + 2 -595.5803024311 1.40D-06 7.88D-07 539.5 + 3 -595.5803024421 2.26D-07 1.47D-07 539.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5803024421 + (electrostatic) solvation energy = 595.5803024421 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580302442119 + One-electron energy = -978.587048100319 + Two-electron energy = 307.373347445203 + Nuclear repulsion energy = 69.301807192834 + COSMO energy = 6.331591020163 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0509 + 2 -25.7713 + 3 -11.3147 + 4 -10.4387 + 5 -7.9019 + 6 -7.9004 + 7 -7.9003 + 8 -1.2085 + 9 -1.0162 + 10 -0.9564 + 11 -0.6695 + 12 -0.5885 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0383 + 20 0.2503 + 21 0.3099 + 22 0.3384 + 23 0.7149 + 24 0.7936 + 25 0.8142 + 26 0.8761 + 27 0.9351 + 28 0.9992 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208457D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840039 2 F s 10 -0.254252 2 F s + 11 0.226370 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016224D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498615 6 Cl s 34 0.452369 6 Cl s + 26 -0.402994 6 Cl s 6 0.309210 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.563927D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548222 1 C s 34 -0.299574 6 Cl s + 30 -0.286857 6 Cl s 26 0.240136 6 Cl s + 2 0.202985 1 C s 1 -0.184342 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.694778D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346117 1 C px 7 0.283097 1 C px + 21 0.238732 4 H s 5 -0.231172 1 C pz + 23 -0.203420 5 H s 9 -0.187698 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.884647D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295044 1 C py 19 0.253461 3 H s + 8 0.243182 1 C py 5 0.240688 1 C pz + 20 0.199896 3 H s 9 0.193976 1 C pz + 3 0.164022 1 C px 23 -0.150679 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.219681D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442033 6 Cl py 36 0.428876 6 Cl py + 33 -0.217715 6 Cl pz 28 -0.210280 6 Cl py + 37 -0.211184 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.158776D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477833 6 Cl px 35 0.456436 6 Cl px + 33 -0.330084 6 Cl pz 37 -0.315036 6 Cl pz + 27 -0.223874 6 Cl px 29 0.154653 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.150740D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.397227 6 Cl pz 37 0.379742 6 Cl pz + 32 0.303514 6 Cl py 31 0.292153 6 Cl px + 36 0.288321 6 Cl py 35 0.279358 6 Cl px + 29 -0.186319 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187851D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618799 2 F px 12 0.483497 2 F px + 18 -0.150479 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187172D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461133 2 F py 18 -0.456419 2 F pz + 13 0.360338 2 F py 14 -0.356610 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125105D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432100 2 F py 18 0.429181 2 F pz + 13 0.335645 2 F py 14 0.333214 2 F pz + 20 -0.238773 3 H s 16 0.192296 2 F px + 6 0.175926 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.826294D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496496 1 C py 9 -0.416970 1 C pz + 6 -0.324037 1 C s 36 0.305180 6 Cl py + 4 0.284922 1 C py 7 -0.269995 1 C px + 5 -0.237542 1 C pz 32 0.211057 6 Cl py + 37 -0.210006 6 Cl pz 3 -0.153516 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.502916D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.729537 1 C s 24 -1.212282 5 H s + 22 -1.122453 4 H s 9 -0.393843 1 C pz + 7 -0.275967 1 C px 20 -0.201943 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.099408D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.768955 3 H s 6 -0.946462 1 C s + 8 -0.876434 1 C py 9 -0.534414 1 C pz + 7 -0.375001 1 C px 24 -0.296673 5 H s + 4 -0.236139 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.384060D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.686493 4 H s 24 -1.526297 5 H s + 7 -1.305247 1 C px 9 0.867270 1 C pz + 20 -0.276430 3 H s 3 -0.274066 1 C px + 5 0.179741 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148592D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755515 6 Cl s 34 -1.641851 6 Cl s + 26 -0.412285 6 Cl s 32 -0.251554 6 Cl py + 36 0.218113 6 Cl py 4 -0.169934 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.936462D-01 + MO Center= 2.2D-01, -7.4D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.755130 6 Cl pz 37 -0.680578 6 Cl pz + 32 0.521206 6 Cl py 36 -0.461692 6 Cl py + 9 -0.405953 1 C pz 31 0.372388 6 Cl px + 5 0.338710 1 C pz 35 -0.335661 6 Cl px + 8 -0.319597 1 C py 19 0.280016 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.141985D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.003394 6 Cl px 35 -0.921306 6 Cl px + 33 -0.567530 6 Cl pz 37 0.526914 6 Cl pz + 7 -0.476269 1 C px 27 -0.291068 6 Cl px + 9 0.287346 1 C pz 21 0.208471 4 H s + 24 -0.195078 5 H s 3 0.189832 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.760582D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076505 6 Cl py 32 1.017363 6 Cl py + 9 0.468999 1 C pz 34 -0.402521 6 Cl s + 21 0.378767 4 H s 23 0.351576 5 H s + 30 0.340874 6 Cl s 28 -0.288043 6 Cl py + 35 0.265668 6 Cl px 5 -0.249482 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.350699D-01 + MO Center= 2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745055 6 Cl pz 8 0.714267 1 C py + 33 0.692289 6 Cl pz 9 0.528025 1 C pz + 35 -0.503873 6 Cl px 5 -0.472675 1 C pz + 31 0.465268 6 Cl px 7 0.442016 1 C px + 19 -0.408468 3 H s 3 -0.358032 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.991571D-01 + MO Center= -2.4D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.938166 1 C py 4 -0.785187 1 C py + 9 -0.653043 1 C pz 5 0.557479 1 C pz + 7 0.434160 1 C px 21 -0.336453 4 H s + 32 0.329398 6 Cl py 6 0.321416 1 C s + 19 -0.298793 3 H s 24 0.255633 5 H s + + + center of mass + -------------- + x = 0.66421287 y = 0.57519684 z = 1.43604679 + + moments of inertia (a.u.) + ------------------ + 1111.801057233204 0.754598240287 -62.063844945880 + 0.754598240287 207.598342364400 -175.652630596289 + -62.063844945880 -175.652630596289 979.447922851134 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.123250 0.000000 20.834501 + 1 0 1 0 -3.278405 0.000000 20.263879 + 1 0 0 1 -4.896949 0.000000 45.488124 + + 2 2 0 0 -20.169053 0.000000 36.750915 + 2 1 1 0 -5.266364 0.000000 9.887803 + 2 1 0 1 -4.547379 0.000000 61.390363 + 2 0 2 0 -58.241876 0.000000 464.983806 + 2 0 1 1 -17.987995 0.000000 106.674667 + 2 0 0 2 -30.600265 0.000000 153.294931 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587825 1.000610 -1.097383 0.001209 -0.049022 -0.050240 + 2 F 1.084641 6.073696 3.344199 0.004806 0.010247 0.011216 + 3 H -0.264080 2.748952 0.092144 -0.017184 0.028742 -0.001690 + 4 H 0.766323 0.962700 -2.668076 0.024593 0.023370 -0.008009 + 5 H -2.637813 0.678380 -0.766202 -0.026403 0.022258 0.025947 + 6 Cl 0.984426 -2.634887 1.489221 0.012979 -0.035595 0.022775 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58030244211943 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55464472 0.95397103 -1.05413219 2.000 + 2 1.04986750 7.51457604 3.51297378 1.720 + 3 -0.03580325 2.94214226 0.39236749 1.300 + 4 0.75067262 0.97635355 -2.68116808 1.300 + 5 -2.67296484 0.37587678 -1.90761325 1.300 + 6 1.01048974 -3.08531108 1.48470234 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.919 angstrom**2 + molecular volume = 77.184 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 539.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 539.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5177615696 8.18D-05 2.63D-05 539.9 + 2 -595.5177615703 4.76D-06 3.43D-06 540.1 + 3 -595.5177615728 1.30D-06 1.01D-06 540.2 + 4 -595.5177615777 3.69D-07 2.84D-07 540.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5177615777 + (electrostatic) solvation energy = 595.5177615777 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.517761577741 + One-electron energy = -962.793182448629 + Two-electron energy = 299.654511298106 + Nuclear repulsion energy = 61.673111330453 + COSMO energy = 5.947798242328 + + Time for solution = 0.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0450 + 2 -25.7521 + 3 -11.3533 + 4 -10.4325 + 5 -7.8956 + 6 -7.8943 + 7 -7.8943 + 8 -1.1972 + 9 -1.0011 + 10 -0.9377 + 11 -0.6006 + 12 -0.5867 + 13 -0.4125 + 14 -0.4111 + 15 -0.4106 + 16 -0.3064 + 17 -0.3064 + 18 -0.3047 + 19 0.0098 + 20 0.1936 + 21 0.2672 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8176 + 26 0.8849 + 27 0.9338 + 28 1.0043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197234D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842719 2 F s 10 -0.254355 2 F s + 11 0.224789 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.001054D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543820 6 Cl s 34 0.508023 6 Cl s + 26 -0.442656 6 Cl s 6 0.200183 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.376622D-01 + MO Center= -1.6D-01, 3.4D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.606301 1 C s 2 0.216689 1 C s + 1 -0.199341 1 C s 34 -0.195783 6 Cl s + 30 -0.184189 6 Cl s 21 0.160888 4 H s + 26 0.155296 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.005861D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.389787 1 C px 7 0.324481 1 C px + 23 -0.226034 5 H s 21 0.198649 4 H s + 24 -0.193555 5 H s 22 0.151785 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.867128D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328322 1 C pz 9 0.288819 1 C pz + 19 0.229143 3 H s 4 0.217868 1 C py + 20 0.215474 3 H s 8 0.206966 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.124517D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423699 6 Cl pz 37 0.415862 6 Cl pz + 32 -0.298565 6 Cl py 36 -0.299512 6 Cl py + 29 -0.200686 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.110540D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.560999 6 Cl px 35 0.541146 6 Cl px + 27 -0.263486 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.106492D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422716 6 Cl py 36 0.411263 6 Cl py + 33 0.369787 6 Cl pz 37 0.353256 6 Cl pz + 28 -0.199471 6 Cl py 29 -0.172863 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.064381D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596884 2 F px 12 0.462364 2 F px + 17 -0.221877 2 F py 13 -0.171921 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.064217D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532945 2 F pz 14 0.412822 2 F pz + 17 -0.294161 2 F py 16 -0.231840 2 F px + 13 -0.227926 2 F py 12 -0.179610 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.047376D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535755 2 F py 13 0.413523 2 F py + 18 0.347538 2 F pz 14 0.268156 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.848998D-03 + MO Center= -1.4D-01, 8.2D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.491237 1 C py 6 -0.415998 1 C s + 9 -0.350693 1 C pz 4 0.304416 1 C py + 36 0.266673 6 Cl py 5 -0.220664 1 C pz + 32 0.204569 6 Cl py 7 -0.169367 1 C px + 37 -0.164010 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.936089D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.228618 1 C s 20 -1.063208 3 H s + 24 -0.771713 5 H s 8 0.480418 1 C py + 7 -0.280064 1 C px 22 -0.231103 4 H s + 4 0.182995 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.672144D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.347263 5 H s 20 -0.894412 3 H s + 7 0.748691 1 C px 9 0.623386 1 C pz + 8 0.578786 1 C py 6 -0.397491 1 C s + 3 0.230599 1 C px 5 0.188746 1 C pz + 4 0.183133 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.962817D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904129 4 H s 6 -1.068749 1 C s + 9 0.820039 1 C pz 7 -0.789029 1 C px + 3 -0.202514 1 C px 5 0.202040 1 C pz + 24 -0.200300 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.116312D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767633 6 Cl s 34 -1.641767 6 Cl s + 26 -0.417707 6 Cl s 32 -0.197875 6 Cl py + 4 -0.183455 1 C py 36 0.183647 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.001663D-01 + MO Center= 2.7D-01, -1.0D+00, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.801259 6 Cl px 35 -0.726609 6 Cl px + 33 -0.649229 6 Cl pz 37 0.590223 6 Cl pz + 7 -0.458449 1 C px 9 0.406069 1 C pz + 3 0.330385 1 C px 21 0.318470 4 H s + 5 -0.275232 1 C pz 27 -0.233447 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.175695D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725005 6 Cl pz 37 -0.674911 6 Cl pz + 32 0.665879 6 Cl py 31 0.635678 6 Cl px + 36 -0.616763 6 Cl py 35 -0.591786 6 Cl px + 9 -0.224451 1 C pz 29 -0.209971 6 Cl pz + 28 -0.192927 6 Cl py 27 -0.184088 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.848911D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965459 6 Cl py 36 -0.940378 6 Cl py + 33 -0.528378 6 Cl pz 37 0.511108 6 Cl pz + 31 -0.390471 6 Cl px 35 0.381155 6 Cl px + 28 -0.276945 6 Cl py 30 0.238661 6 Cl s + 34 -0.238959 6 Cl s 4 -0.210930 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.338334D-01 + MO Center= -1.4D-01, -1.3D-01, -2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870052 1 C px 9 -0.845779 1 C pz + 35 -0.552236 6 Cl px 5 0.533254 1 C pz + 3 -0.524207 1 C px 31 0.514175 6 Cl px + 37 0.465865 6 Cl pz 21 -0.458145 4 H s + 33 -0.448845 6 Cl pz 6 0.243932 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.004342D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.736637 1 C pz 4 0.630129 1 C py + 7 0.611625 1 C px 8 -0.614612 1 C py + 3 -0.516139 1 C px 5 -0.509793 1 C pz + 34 -0.494790 6 Cl s 23 0.416029 5 H s + 30 0.375861 6 Cl s 19 0.313303 3 H s + + + center of mass + -------------- + x = 0.67621137 y = 0.73416781 z = 1.47527624 + + moments of inertia (a.u.) + ------------------ + 1575.042941622308 0.117343788032 -63.819299150328 + 0.117343788032 222.351314506904 -252.356545518596 + -63.819299150328 -252.356545518596 1425.814388159267 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.169361 0.000000 21.341169 + 1 0 1 0 -4.359884 0.000000 25.199095 + 1 0 0 1 -5.443601 0.000000 46.335497 + + 2 2 0 0 -20.576292 0.000000 36.833835 + 2 1 1 0 -5.811046 0.000000 14.451493 + 2 1 0 1 -3.597272 0.000000 65.278382 + 2 0 2 0 -80.045144 0.000000 685.256249 + 2 0 1 1 -23.703126 0.000000 151.499448 + 2 0 0 2 -31.594227 0.000000 166.191432 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.554645 0.953971 -1.054132 0.025192 -0.057265 0.011116 + 2 F 1.049868 7.514576 3.512974 0.001193 0.005495 0.003898 + 3 H -0.035803 2.942142 0.392367 0.024883 0.081432 0.036062 + 4 H 0.750673 0.976354 -2.681168 0.000647 0.016502 -0.023765 + 5 H -2.672965 0.375877 -1.907613 -0.065811 -0.010751 -0.049642 + 6 Cl 1.010490 -3.085311 1.484702 0.013895 -0.035413 0.022331 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51776157774134 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64587840 0.91595134 -1.17825540 2.000 + 2 1.59723563 8.65345361 4.16015046 1.720 + 3 0.20435183 3.34963750 0.59443716 1.300 + 4 0.77032758 1.00027134 -2.71700007 1.300 + 5 -3.02392438 -0.03441320 -2.31621553 1.300 + 6 1.54494437 -4.07382451 1.75396905 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.337 angstrom**2 + molecular volume = 85.654 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 540.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 540.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3738693672 8.19D-05 2.97D-05 540.6 + 2 -595.3738693682 3.75D-06 1.68D-06 540.8 + 3 -595.3738693698 5.68D-07 2.90D-07 540.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3738693698 + (electrostatic) solvation energy = 595.3738693698 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.373869369777 + One-electron energy = -943.150855133369 + Two-electron energy = 290.300263091657 + Nuclear repulsion energy = 51.541540344214 + COSMO energy = 5.935182327721 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9929 + 2 -25.7450 + 3 -11.3986 + 4 -10.3816 + 5 -7.8446 + 6 -7.8443 + 7 -7.8442 + 8 -1.1927 + 9 -0.9561 + 10 -0.9291 + 11 -0.5823 + 12 -0.5338 + 13 -0.3768 + 14 -0.3752 + 15 -0.3734 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0292 + 20 0.0699 + 21 0.1776 + 22 0.2825 + 23 0.7115 + 24 0.8252 + 25 0.8366 + 26 0.8564 + 27 0.9056 + 28 0.9927 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192688D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843329 2 F s 10 -0.254356 2 F s + 11 0.224311 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.561252D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546481 6 Cl s 34 0.545280 6 Cl s + 26 -0.454908 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.290979D-01 + MO Center= -1.3D-01, 3.9D-01, -8.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619668 1 C s 2 0.229657 1 C s + 1 -0.204580 1 C s 21 0.191388 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.823449D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360083 1 C px 7 0.312572 1 C px + 6 -0.234390 1 C s 21 0.218261 4 H s + 24 -0.193510 5 H s 5 -0.183607 1 C pz + 22 0.172836 4 H s 23 -0.168364 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.337637D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304584 1 C pz 5 0.287966 1 C pz + 8 0.244124 1 C py 20 0.245222 3 H s + 4 0.210422 1 C py 19 0.187673 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.768174D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511312 6 Cl px 31 0.495700 6 Cl px + 27 -0.236033 6 Cl px 36 0.200146 6 Cl py + 32 0.192304 6 Cl py 37 -0.176484 6 Cl pz + 33 -0.170028 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.752317D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546214 6 Cl pz 33 0.528988 6 Cl pz + 29 -0.252001 6 Cl pz 35 0.159944 6 Cl px + 31 0.153296 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.733909D-01 + MO Center= 7.8D-01, -2.1D+00, 8.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.528432 6 Cl py 32 0.506354 6 Cl py + 28 -0.241900 6 Cl py 35 -0.210060 6 Cl px + 31 -0.200849 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016179D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.498284 2 F px 12 0.384892 2 F px + 17 -0.312774 2 F py 18 0.281447 2 F pz + 13 -0.241603 2 F py 14 0.217398 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016162D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.472686 2 F pz 16 -0.397951 2 F px + 14 0.365120 2 F pz 12 -0.307394 2 F px + 17 -0.208636 2 F py 13 -0.161162 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013194D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532741 2 F py 13 0.411282 2 F py + 18 0.350161 2 F pz 14 0.270323 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.922571D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.412256 1 C py 6 0.407949 1 C s + 9 0.338369 1 C pz 20 -0.306721 3 H s + 4 -0.268029 1 C py 24 -0.234637 5 H s + 5 0.230996 1 C pz 7 0.152139 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.988593D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.732814 3 H s 6 -0.609690 1 C s + 24 0.466269 5 H s 8 -0.460128 1 C py + 4 -0.251446 1 C py 7 0.248359 1 C px + 19 0.190020 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.776007D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.033178 5 H s 20 -0.583700 3 H s + 7 0.558523 1 C px 9 0.468438 1 C pz + 8 0.426327 1 C py 6 -0.341547 1 C s + 3 0.250624 1 C px 5 0.200453 1 C pz + 4 0.197835 1 C py 23 0.157309 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.825199D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894895 4 H s 6 -1.185628 1 C s + 7 -0.755588 1 C px 9 0.753727 1 C pz + 3 -0.211665 1 C px 5 0.193403 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.115212D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.721582 6 Cl s 34 -1.579757 6 Cl s + 26 -0.413090 6 Cl s 4 -0.289610 1 C py + 5 0.184414 1 C pz 8 0.159463 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.252221D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.796602 6 Cl py 36 -0.703009 6 Cl py + 33 -0.583001 6 Cl pz 37 0.517540 6 Cl pz + 30 -0.499730 6 Cl s 34 0.482369 6 Cl s + 4 -0.417698 1 C py 8 0.288267 1 C py + 7 -0.262394 1 C px 3 0.242163 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.365559D-01 + MO Center= 3.8D-01, -1.2D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.781182 6 Cl px 35 -0.713690 6 Cl px + 9 0.605429 1 C pz 33 -0.564351 6 Cl pz + 37 0.520840 6 Cl pz 7 -0.505718 1 C px + 5 -0.430748 1 C pz 21 0.336314 4 H s + 3 0.305502 1 C px 27 -0.227715 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.563957D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.725257 6 Cl px 32 0.708147 6 Cl py + 33 0.678495 6 Cl pz 35 -0.675340 6 Cl px + 36 -0.658548 6 Cl py 37 -0.631657 6 Cl pz + 27 -0.210284 6 Cl px 28 -0.205373 6 Cl py + 29 -0.196722 6 Cl pz 9 -0.175137 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.056144D-01 + MO Center= 2.6D-02, -5.1D-01, 3.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.840199 1 C pz 7 -0.736541 1 C px + 33 0.543012 6 Cl pz 5 -0.539482 1 C pz + 31 -0.530500 6 Cl px 37 -0.521533 6 Cl pz + 35 0.512906 6 Cl px 21 0.446997 4 H s + 3 0.443857 1 C px 6 -0.244662 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.926558D-01 + MO Center= -3.8D-01, 6.4D-01, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.933565 3 H s 24 0.895655 5 H s + 7 0.882016 1 C px 8 0.858245 1 C py + 9 0.643778 1 C pz 4 -0.589255 1 C py + 3 -0.569551 1 C px 19 0.480352 3 H s + 5 -0.447994 1 C pz 23 -0.370215 5 H s + + + center of mass + -------------- + x = 1.08063842 y = 0.54044215 z = 1.76484457 + + moments of inertia (a.u.) + ------------------ + 2256.581529980082 3.319658789833 -103.625269179336 + 3.319658789833 317.588645652156 -354.665275960112 + -103.625269179336 -354.665275960112 2071.451410025558 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.34 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.631063 0.000000 34.714660 + 1 0 1 0 -3.504956 0.000000 18.437270 + 1 0 0 1 -7.056711 0.000000 55.750517 + + 2 2 0 0 -22.710592 0.000000 75.819194 + 2 1 1 0 -7.404947 0.000000 15.408837 + 2 1 0 1 -6.853429 0.000000 115.467616 + 2 0 2 0 -106.053064 0.000000 973.328718 + 2 0 1 1 -29.494561 0.000000 195.403638 + 2 0 0 2 -37.197519 0.000000 229.490607 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.645878 0.915951 -1.178255 0.042772 -0.064094 -0.010403 + 2 F 1.597236 8.653454 4.160150 0.000229 0.000836 0.000561 + 3 H 0.204352 3.349638 0.594437 0.032839 0.084244 0.040422 + 4 H 0.770328 1.000271 -2.717000 0.000269 0.016330 -0.013813 + 5 H -3.023924 -0.034413 -2.316216 -0.080473 -0.024564 -0.056214 + 6 Cl 1.544944 -4.073825 1.753969 0.004365 -0.012753 0.039447 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37386936977748 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61769422 0.84260633 -1.23713540 2.000 + 2 1.93736353 9.87079131 4.93566300 1.720 + 3 0.35355211 3.73646101 0.91546428 1.300 + 4 0.76652663 0.98068009 -2.72802860 1.300 + 5 -3.33263336 -0.06619135 -2.80233586 1.300 + 6 2.00704906 -4.98941133 2.45913239 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.983 angstrom**2 + molecular volume = 91.774 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 541.1s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 541.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2637128660 1.48D-04 6.46D-05 541.2 + 2 -595.2637128600 1.73D-05 8.42D-06 541.4 + 3 -595.2637128609 4.39D-06 2.42D-06 541.5 + 4 -595.2637128664 1.41D-06 1.05D-06 541.7 + 5 -595.2637128753 5.98D-07 4.87D-07 541.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2637128753 + (electrostatic) solvation energy = 595.2637128753 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.263712875290 + One-electron energy = -929.070209784585 + Two-electron energy = 283.485594209414 + Nuclear repulsion energy = 44.295529379697 + COSMO energy = 6.025373320184 + + Time for solution = 0.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9801 + 2 -25.7452 + 3 -11.3859 + 4 -10.3695 + 5 -7.8324 + 6 -7.8324 + 7 -7.8324 + 8 -1.1932 + 9 -0.9475 + 10 -0.9106 + 11 -0.5437 + 12 -0.4624 + 13 -0.3697 + 14 -0.3695 + 15 -0.3688 + 16 -0.3021 + 17 -0.3021 + 18 -0.3021 + 19 -0.0549 + 20 0.0373 + 21 0.1101 + 22 0.3029 + 23 0.7239 + 24 0.8325 + 25 0.8596 + 26 0.8650 + 27 0.8894 + 28 0.9762 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193227D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.475166D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564191 6 Cl s 30 0.554924 6 Cl s + 26 -0.465159 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.105964D-01 + MO Center= -9.4D-02, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615121 1 C s 2 0.238335 1 C s + 21 0.220153 4 H s 1 -0.206780 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.436795D-01 + MO Center= -5.7D-01, 4.3D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.358994 1 C s 3 -0.326123 1 C px + 7 -0.283245 1 C px 5 0.237248 1 C pz + 21 -0.218954 4 H s 24 0.190475 5 H s + 9 0.183026 1 C pz 22 -0.178953 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.623894D-01 + MO Center= -4.2D-01, 7.5D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.303520 1 C pz 20 0.268255 3 H s + 5 0.257083 1 C pz 8 0.226832 1 C py + 24 -0.219458 5 H s 7 0.192271 1 C px + 4 0.178273 1 C py 19 0.157203 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.696703D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.432435 6 Cl pz 33 0.410685 6 Cl pz + 35 -0.388969 6 Cl px 31 -0.369947 6 Cl px + 29 -0.196442 6 Cl pz 27 0.176897 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.695425D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.350782 6 Cl py 35 0.337053 6 Cl px + 32 0.333642 6 Cl py 31 0.320527 6 Cl px + 37 0.319028 6 Cl pz 33 0.303388 6 Cl pz + 28 -0.159537 6 Cl py 27 -0.153272 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.687657D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.463101 6 Cl py 32 0.438774 6 Cl py + 35 -0.271037 6 Cl px 31 -0.257203 6 Cl px + 37 -0.223081 6 Cl pz 28 -0.209995 6 Cl py + 33 -0.210811 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.021136D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.412423 2 F pz 16 0.395060 2 F px + 14 0.318448 2 F pz 17 -0.315113 2 F py + 12 0.305043 2 F px 13 -0.243314 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.021133D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.508763 2 F px 12 0.392838 2 F px + 18 -0.386076 2 F pz 14 -0.298106 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.020962D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.555508 2 F py 13 0.428911 2 F py + 18 0.326054 2 F pz 14 0.251746 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.493816D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.526886 3 H s 6 -0.444484 1 C s + 24 0.361287 5 H s 9 -0.252872 1 C pz + 8 0.234493 1 C py 19 0.203937 3 H s + 5 -0.199257 1 C pz 4 0.150943 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.725389D-02 + MO Center= -2.8D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598048 1 C py 20 -0.464800 3 H s + 4 0.357879 1 C py 7 -0.242665 1 C px + 6 0.214101 1 C s 24 -0.213051 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.101499D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824589 5 H s 7 0.476449 1 C px + 9 0.398513 1 C pz 20 -0.394387 3 H s + 3 0.269110 1 C px 8 0.260756 1 C py + 6 -0.247222 1 C s 5 0.215027 1 C pz + 23 0.189100 5 H s 4 0.156353 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.028878D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.987711 4 H s 6 -1.292274 1 C s + 9 0.784985 1 C pz 7 -0.745197 1 C px + 3 -0.202485 1 C px 5 0.193522 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.239258D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.815968 6 Cl s 34 -1.673083 6 Cl s + 26 -0.434046 6 Cl s 4 -0.170275 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.325319D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.825283 6 Cl py 36 -0.749279 6 Cl py + 33 -0.513532 6 Cl pz 37 0.466170 6 Cl pz + 4 -0.435289 1 C py 31 -0.375502 6 Cl px + 35 0.340948 6 Cl px 8 0.331131 1 C py + 5 0.308008 1 C pz 30 -0.305875 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.596226D-01 + MO Center= 7.7D-01, -2.0D+00, 9.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.824417 6 Cl px 35 -0.763715 6 Cl px + 33 -0.745752 6 Cl pz 37 0.691019 6 Cl pz + 7 -0.446153 1 C px 9 0.427691 1 C pz + 3 0.277580 1 C px 21 0.272565 4 H s + 5 -0.251066 1 C pz 27 -0.239455 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.650103D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756156 6 Cl py 33 0.712469 6 Cl pz + 36 -0.702680 6 Cl py 31 0.684533 6 Cl px + 37 -0.662059 6 Cl pz 35 -0.636101 6 Cl px + 28 -0.219416 6 Cl py 29 -0.206742 6 Cl pz + 27 -0.198635 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.894107D-01 + MO Center= -9.2D-02, -2.1D-01, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.884317 1 C px 9 -0.870501 1 C pz + 3 -0.534905 1 C px 21 -0.536399 4 H s + 5 0.510531 1 C pz 31 0.459769 6 Cl px + 35 -0.433157 6 Cl px 6 0.355904 1 C s + 33 -0.326745 6 Cl pz 37 0.307337 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.762248D-01 + MO Center= 5.2D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.774321 1 C py 8 -0.721209 1 C py + 32 0.523929 6 Cl py 36 -0.518806 6 Cl py + 3 -0.365340 1 C px 7 0.361779 1 C px + 33 -0.346028 6 Cl pz 37 0.342520 6 Cl pz + 5 -0.340578 1 C pz 9 0.322366 1 C pz + + + center of mass + -------------- + x = 1.41104194 y = 0.40373376 z = 2.32300929 + + moments of inertia (a.u.) + ------------------ + 3070.512628913546 30.102905582794 -144.917070213908 + 30.102905582794 427.907943407308 -420.250729771663 + -144.917070213908 -420.250729771663 2825.200866872528 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.500232 0.000000 45.637386 + 1 0 1 0 -3.167973 0.000000 13.723717 + 1 0 0 1 -8.705552 0.000000 74.188505 + + 2 2 0 0 -25.220727 0.000000 116.368862 + 2 1 1 0 -8.207298 0.000000 1.042417 + 2 1 0 1 -11.204942 0.000000 182.121495 + 2 0 2 0 -136.030660 0.000000 1319.281690 + 2 0 1 1 -35.731156 0.000000 224.562759 + 2 0 0 2 -46.392276 0.000000 347.367895 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617694 0.842606 -1.237135 0.096317 -0.060902 -0.016669 + 2 F 1.937364 9.870791 4.935663 0.000039 0.000113 0.000104 + 3 H 0.353552 3.736461 0.915464 0.023370 0.069127 0.035307 + 4 H 0.766527 0.980680 -2.728029 -0.045024 0.010233 0.036437 + 5 H -3.332633 -0.066191 -2.802336 -0.075569 -0.016731 -0.056575 + 6 Cl 2.007049 -4.989411 2.459132 0.000869 -0.001840 0.001396 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26371287529014 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60062499 0.80283356 -1.25397454 2.000 + 2 2.33803384 11.10817297 5.74360646 1.720 + 3 0.49252891 4.16804461 1.19662970 1.300 + 4 0.71000332 1.02863784 -2.82481601 1.300 + 5 -3.67034262 -0.18301764 -3.34252005 1.300 + 6 2.39469367 -5.90668194 3.12507151 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.560 angstrom**2 + molecular volume = 96.648 angstrom**3 + G(cav/disp) = 1.668 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 542.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 542.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1676230499 3.30D-05 9.98D-06 542.1 + 2 -595.1676230460 1.23D-06 6.91D-07 542.3 + 3 -595.1676230577 5.38D-07 4.62D-07 542.4 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1676230577 + (electrostatic) solvation energy = 595.1676230577 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.167623057718 + One-electron energy = -918.408216853901 + Two-electron energy = 278.313235379142 + Nuclear repulsion energy = 38.827148695184 + COSMO energy = 6.100209721857 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3638 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8893 + 11 -0.5089 + 12 -0.3982 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0881 + 20 0.0378 + 21 0.0576 + 22 0.3026 + 23 0.7296 + 24 0.8595 + 25 0.8666 + 26 0.8668 + 27 0.9033 + 28 0.9492 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192986D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461849D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565236 6 Cl s 30 0.554648 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892832D-01 + MO Center= -6.4D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602311 1 C s 2 0.240339 1 C s + 21 0.227876 4 H s 1 -0.205218 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.088659D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.456367 1 C s 5 0.296742 1 C pz + 3 -0.276684 1 C px 9 0.246295 1 C pz + 7 -0.238857 1 C px 21 -0.218341 4 H s + 22 -0.201419 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.981510D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334180 5 H s 9 -0.278776 1 C pz + 20 -0.259788 3 H s 7 -0.243972 1 C px + 5 -0.210530 1 C pz 8 -0.210358 1 C py + 3 -0.179814 1 C px 23 0.166789 5 H s + 4 -0.152360 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683091D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.480764 6 Cl px 31 0.455886 6 Cl px + 37 -0.323882 6 Cl pz 33 -0.307151 6 Cl pz + 27 -0.218137 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682988D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.425679 6 Cl pz 33 0.403615 6 Cl pz + 35 0.315979 6 Cl px 31 0.299608 6 Cl px + 36 0.241550 6 Cl py 32 0.229179 6 Cl py + 29 -0.193130 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682778D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.526847 6 Cl py 32 0.499266 6 Cl py + 28 -0.238927 6 Cl py 37 -0.230926 6 Cl pz + 33 -0.218734 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018766D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495049 2 F py 18 0.384829 2 F pz + 13 0.382232 2 F py 14 0.297130 2 F pz + 16 0.179746 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018692D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523773 2 F pz 14 0.404417 2 F pz + 17 -0.336424 2 F py 13 -0.259761 2 F py + 16 -0.194811 2 F px 12 -0.150418 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018690D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.595996 2 F px 12 0.460182 2 F px + 17 -0.259265 2 F py 13 -0.200185 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.808849D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597087 3 H s 24 0.395482 5 H s + 6 -0.328494 1 C s 19 0.251689 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.782229D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655188 1 C py 4 0.397486 1 C py + 20 -0.318177 3 H s 7 -0.198077 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.759149D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.659687 5 H s 7 0.456954 1 C px + 9 0.364142 1 C pz 3 0.292603 1 C px + 20 -0.288129 3 H s 5 0.226288 1 C pz + 23 0.194721 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.026422D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.957987 4 H s 6 -1.270440 1 C s + 9 0.814008 1 C pz 7 -0.680258 1 C px + 5 0.212533 1 C pz 3 -0.190970 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296391D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858419 6 Cl s 34 -1.713872 6 Cl s + 26 -0.443685 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595188D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932115 6 Cl py 36 -0.862635 6 Cl py + 33 -0.579189 6 Cl pz 37 0.536005 6 Cl pz + 31 -0.446215 6 Cl px 35 0.412964 6 Cl px + 28 -0.270832 6 Cl py 4 -0.258395 1 C py + 9 -0.210580 1 C pz 8 0.207883 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665913D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942500 6 Cl px 35 -0.875548 6 Cl px + 33 -0.811685 6 Cl pz 37 0.754023 6 Cl pz + 27 -0.273524 6 Cl px 29 0.235560 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668018D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769182 6 Cl py 33 0.726697 6 Cl pz + 36 -0.714617 6 Cl py 37 -0.675144 6 Cl pz + 31 0.662400 6 Cl px 35 -0.615408 6 Cl px + 28 -0.223218 6 Cl py 29 -0.210889 6 Cl pz + 27 -0.192229 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033380D-01 + MO Center= -3.6D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984638 1 C pz 7 0.926246 1 C px + 21 -0.594358 4 H s 3 -0.589463 1 C px + 5 0.578238 1 C pz 6 0.400411 1 C s + 22 -0.271432 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.491579D-01 + MO Center= -1.6D-01, 8.1D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.900191 1 C py 8 -0.777429 1 C py + 3 -0.447081 1 C px 7 0.429179 1 C px + 5 -0.304988 1 C pz 32 0.276359 6 Cl py + 36 -0.266927 6 Cl py 9 0.249099 1 C pz + 33 -0.190206 6 Cl pz 37 0.183694 6 Cl pz + + + center of mass + -------------- + x = 1.71709987 y = 0.27792922 z = 2.87491099 + + moments of inertia (a.u.) + ------------------ + 4022.924730592314 36.439857942733 -196.218716238033 + 36.439857942733 557.272797844993 -502.142123094567 + -196.218716238033 -502.142123094567 3704.907319255992 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105246 0.000000 55.680537 + 1 0 1 0 -2.800514 0.000000 9.390630 + 1 0 0 1 -9.984457 0.000000 92.324120 + + 2 2 0 0 -28.572445 0.000000 163.067709 + 2 1 1 0 -10.268122 0.000000 -6.156492 + 2 1 0 1 -16.901096 0.000000 263.450679 + 2 0 2 0 -168.681160 0.000000 1725.966156 + 2 0 1 1 -43.086000 0.000000 257.062344 + 2 0 0 2 -57.818127 0.000000 492.943021 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.600625 0.802834 -1.253975 0.055063 -0.045158 0.025679 + 2 F 2.338034 11.108173 5.743606 0.000027 0.000061 0.000067 + 3 H 0.492529 4.168045 1.196630 0.013877 0.049164 0.024500 + 4 H 0.710003 1.028638 -2.824816 -0.007237 0.009356 -0.001258 + 5 H -3.670343 -0.183018 -3.342520 -0.061759 -0.013125 -0.049307 + 6 Cl 2.394694 -5.906682 3.125072 0.000029 -0.000297 0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16762305771783 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57951063 0.75741836 -1.26674182 2.000 + 2 2.69856007 12.54989013 6.47678875 1.720 + 3 0.62159024 4.69120050 1.47066467 1.300 + 4 0.65253181 1.06707102 -2.93308729 1.300 + 5 -3.99623505 -0.34727357 -3.85946538 1.300 + 6 2.63126278 -6.82302463 3.47570709 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.125 angstrom**2 + molecular volume = 100.158 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 542.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 542.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0967992972 2.32D-05 9.95D-06 542.7 + 2 -595.0967992941 1.69D-06 1.53D-06 542.9 + 3 -595.0967992982 1.26D-06 9.35D-07 543.1 + 4 -595.0967992843 6.61D-07 5.06D-07 543.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0967992843 + (electrostatic) solvation energy = 595.0967992843 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.096799284272 + One-electron energy = -910.236218168868 + Two-electron energy = 274.308043437067 + Nuclear repulsion energy = 34.755990728467 + COSMO energy = 6.075384719062 + + Time for solution = 0.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3555 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3447 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1105 + 20 0.0194 + 21 0.0377 + 22 0.2964 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9176 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193408D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462687D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782004D-01 + MO Center= -5.7D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599392 1 C s 2 0.246202 1 C s + 21 0.227314 4 H s 1 -0.205763 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984458D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500833 1 C s 5 0.341506 1 C pz + 9 0.290476 1 C pz 3 -0.236412 1 C px + 21 -0.217657 4 H s 22 -0.213906 4 H s + 7 -0.198155 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684260D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493770 6 Cl py 32 0.467983 6 Cl py + 37 -0.299033 6 Cl pz 33 -0.283416 6 Cl pz + 28 -0.223950 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684079D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402650 6 Cl px 37 -0.385824 6 Cl pz + 31 0.381696 6 Cl px 33 -0.365751 6 Cl pz + 27 -0.182650 6 Cl px 29 0.175020 6 Cl pz + 36 -0.168911 6 Cl py 32 -0.160116 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684057D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413627 6 Cl px 31 0.392108 6 Cl px + 37 0.318191 6 Cl pz 33 0.301634 6 Cl pz + 36 0.259192 6 Cl py 32 0.245715 6 Cl py + 27 -0.187632 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.446578D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.487227 5 H s 7 -0.268586 1 C px + 9 -0.250533 1 C pz 20 -0.192752 3 H s + 23 0.190452 5 H s 3 -0.187646 1 C px + 5 -0.175476 1 C pz 8 -0.169736 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022998D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514844 2 F py 13 0.397516 2 F py + 18 0.368917 2 F pz 14 0.284845 2 F pz + 16 0.155925 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022913D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485699 2 F pz 14 0.375019 2 F pz + 16 -0.364900 2 F px 12 -0.281747 2 F px + 17 -0.237520 2 F py 13 -0.183394 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022912D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517694 2 F px 12 0.399723 2 F px + 17 -0.322482 2 F py 13 -0.248995 2 F py + 18 0.231235 2 F pz 14 0.178541 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.104988D-01 + MO Center= -8.8D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657569 3 H s 24 0.321184 5 H s + 19 0.304447 3 H s 6 -0.175793 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.936334D-02 + MO Center= -8.9D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551061 5 H s 7 0.372145 1 C px + 9 0.303430 1 C pz 8 0.290902 1 C py + 20 -0.262516 3 H s 3 0.259287 1 C px + 5 0.206394 1 C pz 4 0.197505 1 C py + 23 0.173582 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.769991D-02 + MO Center= -3.2D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603986 1 C py 4 0.361948 1 C py + 7 -0.331532 1 C px 3 -0.204121 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.964277D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894514 4 H s 6 -1.212307 1 C s + 9 0.824539 1 C pz 7 -0.614324 1 C px + 5 0.230920 1 C pz 3 -0.179241 1 C px + 8 -0.159986 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299736D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861672 6 Cl s 34 -1.716971 6 Cl s + 26 -0.444431 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657894D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993433 6 Cl py 36 -0.922485 6 Cl py + 33 -0.599660 6 Cl pz 37 0.556834 6 Cl pz + 31 -0.437736 6 Cl px 35 0.406476 6 Cl px + 28 -0.288344 6 Cl py 29 0.174051 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666999D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914464 6 Cl px 35 -0.849533 6 Cl px + 33 -0.843529 6 Cl pz 37 0.783634 6 Cl pz + 27 -0.265385 6 Cl px 29 0.244799 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667129D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740135 6 Cl py 31 0.726777 6 Cl px + 33 0.695124 6 Cl pz 36 -0.687586 6 Cl py + 35 -0.675178 6 Cl px 37 -0.645772 6 Cl pz + 28 -0.214793 6 Cl py 27 -0.210916 6 Cl px + 29 -0.201730 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175969D-01 + MO Center= -4.3D-01, 3.8D-01, -4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073950 1 C pz 7 -0.802514 1 C px + 5 -0.696851 1 C pz 21 0.539349 4 H s + 3 0.524570 1 C px 6 -0.338087 1 C s + 22 0.270199 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228369D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847669 1 C py 8 -0.714259 1 C py + 19 0.681055 3 H s 20 -0.469625 3 H s + 5 0.205407 1 C pz 7 -0.205298 1 C px + 21 0.188350 4 H s + + + center of mass + -------------- + x = 1.93624601 y = 0.20838840 z = 3.24718532 + + moments of inertia (a.u.) + ------------------ + 5184.575517127689 12.455026421771 -241.438361842140 + 12.455026421771 679.820213628148 -661.918041543915 + -241.438361842140 -661.918041543915 4790.260925925669 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.628566 0.000000 62.819331 + 1 0 1 0 -1.845268 0.000000 6.913101 + 1 0 0 1 -9.897046 0.000000 104.455780 + + 2 2 0 0 -34.741187 0.000000 202.037345 + 2 1 1 0 -13.474008 0.000000 1.962286 + 2 1 0 1 -25.112936 0.000000 331.603600 + 2 0 2 0 -206.940611 0.000000 2235.618683 + 2 0 1 1 -52.868858 0.000000 327.747627 + 2 0 0 2 -70.814537 0.000000 618.197446 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.579511 0.757418 -1.266742 0.045531 -0.009447 0.039740 + 2 F 2.698560 12.549890 6.476789 0.000025 0.000067 0.000062 + 3 H 0.621590 4.691200 1.470665 0.003819 0.016941 0.007832 + 4 H 0.652532 1.067071 -2.933087 0.002481 0.005565 -0.006667 + 5 H -3.996235 -0.347274 -3.859465 -0.051874 -0.013027 -0.041045 + 6 Cl 2.631263 -6.823025 3.475707 0.000018 -0.000100 0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09679928427192 + neb: sum0a,sum0b,sum0,sum0_old= 0.20884579607414477 0.20902105701756951 0.20902105701756951 0.20884579607414477 7 F 3.9062500000000008E-004 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.20884579607414477 0.20902105701756951 0.20884579607414477 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47779039 1.02156322 -0.72559496 2.000 + 2 -0.01100422 4.41302703 1.56370222 1.720 + 3 0.25474052 2.12708422 0.57660404 1.300 + 4 0.50364849 0.98692480 -2.34779752 1.300 + 5 -2.27008592 0.77904489 -0.26000526 1.300 + 6 0.66758030 -1.53415135 0.74031014 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.162 angstrom**2 + molecular volume = 55.816 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 543.8s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 543.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5268255502 1.38D-04 3.37D-05 543.9 + 2 -595.5268255509 2.32D-06 1.79D-06 544.1 + 3 -595.5268255508 3.80D-07 2.90D-07 544.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5268255508 + (electrostatic) solvation energy = 595.5268255508 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.526825550775 + One-electron energy = -1044.161068456283 + Two-electron energy = 339.944640402182 + Nuclear repulsion energy = 101.760869834276 + COSMO energy = 6.928732669050 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0520 + 2 -25.8301 + 3 -11.1078 + 4 -10.4536 + 5 -7.9181 + 6 -7.9131 + 7 -7.9130 + 8 -1.2808 + 9 -1.1579 + 10 -0.8700 + 11 -0.6533 + 12 -0.6177 + 13 -0.5006 + 14 -0.4243 + 15 -0.4151 + 16 -0.3706 + 17 -0.3678 + 18 -0.2901 + 19 0.2863 + 20 0.3339 + 21 0.3848 + 22 0.5074 + 23 0.7644 + 24 0.8285 + 25 0.8356 + 26 0.8896 + 27 0.9410 + 28 1.0244 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280822D+00 + MO Center= -2.3D-03, 2.2D+00, 7.8D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792399 2 F s 10 -0.245581 2 F s + 11 0.224643 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.157925D+00 + MO Center= 1.2D-01, -2.2D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.458847 6 Cl s 6 0.415890 1 C s + 26 -0.365415 6 Cl s 34 0.300282 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.699978D-01 + MO Center= -5.1D-03, 3.5D-02, -2.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573699 1 C s 34 -0.459265 6 Cl s + 30 -0.358278 6 Cl s 26 0.291521 6 Cl s + 1 -0.169788 1 C s 2 0.159655 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.533143D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.269635 1 C px 5 -0.248793 1 C pz + 21 0.226325 4 H s 7 0.224363 1 C px + 9 -0.213028 1 C pz 23 -0.187965 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.176781D-01 + MO Center= -1.5D-01, 6.3D-01, -1.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.207369 3 H s 5 0.206258 1 C pz + 3 0.202320 1 C px 4 0.185201 1 C py + 9 0.176013 1 C pz 7 0.174250 1 C px + 8 0.155722 1 C py 17 -0.153492 2 F py + 15 -0.152302 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.006359D-01 + MO Center= 1.2D-01, -1.7D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408992 6 Cl py 36 0.260996 6 Cl py + 34 -0.216678 6 Cl s 33 -0.214782 6 Cl pz + 4 -0.210746 1 C py 8 -0.191483 1 C py + 28 -0.190121 6 Cl py 31 -0.154601 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.242949D-01 + MO Center= 2.6D-01, -1.5D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445700 6 Cl pz 37 0.410772 6 Cl pz + 32 0.250219 6 Cl py 36 0.247060 6 Cl py + 17 0.214256 2 F py 29 -0.206163 6 Cl pz + 13 0.180139 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.150904D-01 + MO Center= 2.5D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512758 6 Cl px 35 0.487019 6 Cl px + 27 -0.237023 6 Cl px 33 -0.233078 6 Cl pz + 37 -0.224291 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.705859D-01 + MO Center= -6.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.427254 2 F pz 16 0.391022 2 F px + 14 -0.338639 2 F pz 12 0.310456 2 F px + 17 0.268911 2 F py 13 0.214088 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.678170D-01 + MO Center= -1.8D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.491072 2 F px 12 0.393099 2 F px + 18 0.349108 2 F pz 20 0.277821 3 H s + 14 0.273008 2 F pz 6 -0.169773 1 C s + 17 -0.160203 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.900794D-01 + MO Center= 3.2D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447155 2 F py 6 0.360383 1 C s + 13 0.349974 2 F py 18 0.271908 2 F pz + 36 -0.247245 6 Cl py 9 0.244647 1 C pz + 32 -0.224981 6 Cl py 4 0.218905 1 C py + 8 0.213865 1 C py 14 0.212651 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.863016D-01 + MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.837088 1 C s 34 -1.077651 6 Cl s + 8 -1.044603 1 C py 36 -0.976526 6 Cl py + 37 0.608241 6 Cl pz 24 -0.512231 5 H s + 35 0.463203 6 Cl px 22 -0.421750 4 H s + 9 0.391983 1 C pz 4 -0.282595 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.339008D-01 + MO Center= -4.1D-01, 4.6D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.783544 1 C s 24 -1.342369 5 H s + 22 -1.303584 4 H s 9 -0.617409 1 C pz + 7 -0.500770 1 C px 8 0.265239 1 C py + 36 0.264921 6 Cl py 30 0.259035 6 Cl s + 20 -0.171304 3 H s 5 -0.150812 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.847674D-01 + MO Center= -4.9D-01, 4.0D-01, -7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.969751 4 H s 24 -1.941074 5 H s + 7 -1.489535 1 C px 9 1.205009 1 C pz + 3 -0.207525 1 C px 20 -0.185637 3 H s + 5 0.159874 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.073801D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.712690 3 H s 6 -1.624804 1 C s + 9 -1.203793 1 C pz 8 -0.831709 1 C py + 7 -0.781990 1 C px 34 0.593275 6 Cl s + 15 -0.554566 2 F s 30 -0.500614 6 Cl s + 24 -0.410064 5 H s 17 0.333248 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.643915D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.465227 6 Cl s 30 1.363018 6 Cl s + 32 -0.752992 6 Cl py 36 0.562854 6 Cl py + 20 0.424130 3 H s 8 -0.399970 1 C py + 6 -0.368825 1 C s 26 -0.303796 6 Cl s + 31 0.233699 6 Cl px 33 0.224355 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.285196D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.016277 6 Cl pz 33 0.964098 6 Cl pz + 35 -0.675253 6 Cl px 31 0.631627 6 Cl px + 34 0.445728 6 Cl s 32 0.318107 6 Cl py + 29 -0.273772 6 Cl pz 30 -0.262738 6 Cl s + 6 -0.221854 1 C s 9 -0.207004 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356368D-01 + MO Center= 3.8D-01, -8.4D-01, 4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.025163 6 Cl px 31 1.007222 6 Cl px + 37 0.734487 6 Cl pz 33 -0.706183 6 Cl pz + 27 -0.286077 6 Cl px 24 -0.254159 5 H s + 22 0.246948 4 H s 29 0.200160 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.895598D-01 + MO Center= -3.0D-01, 6.9D-02, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.429712 6 Cl s 30 -1.048649 6 Cl s + 36 0.802232 6 Cl py 8 0.672603 1 C py + 20 -0.561651 3 H s 9 0.543558 1 C pz + 37 -0.541877 6 Cl pz 35 -0.530601 6 Cl px + 7 0.520035 1 C px 32 -0.472037 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.410000D-01 + MO Center= 3.0D-01, 2.2D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.523496 6 Cl s 20 1.446435 3 H s + 36 -1.344414 6 Cl py 30 0.974726 6 Cl s + 7 0.751011 1 C px 32 0.723391 6 Cl py + 3 -0.394397 1 C px 15 -0.379520 2 F s + 19 -0.339416 3 H s 24 0.274679 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.024430D+00 + MO Center= -3.7D-02, 6.7D-01, -3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219437 1 C pz 7 -1.003448 1 C px + 8 -0.935721 1 C py 34 -0.715860 6 Cl s + 5 -0.583127 1 C pz 4 0.577601 1 C py + 21 0.573430 4 H s 22 0.534667 4 H s + 36 -0.506022 6 Cl py 24 -0.450786 5 H s + + + center of mass + -------------- + x = 0.23015329 y = 0.67219499 z = 0.64996276 + + moments of inertia (a.u.) + ------------------ + 488.547000665620 54.002435234719 -10.346230436623 + 54.002435234719 68.936547997223 -51.045359135140 + -10.346230436623 -51.045359135140 459.982910963862 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.75 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.86 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.352611 0.000000 6.871388 + 1 0 1 0 -2.563987 0.000000 23.659104 + 1 0 0 1 -1.621063 0.000000 20.273824 + + 2 2 0 0 -19.371694 0.000000 14.418915 + 2 1 1 0 0.683859 0.000000 -21.506074 + 2 1 0 1 -0.799829 0.000000 9.881562 + 2 0 2 0 -36.912781 0.000000 227.651782 + 2 0 1 1 -4.955630 0.000000 37.057612 + 2 0 0 2 -21.755242 0.000000 40.394643 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477790 1.021563 -0.725595 -0.003174 0.027081 0.045971 + 2 F -0.011004 4.413027 1.563702 -0.005172 -0.075882 -0.050001 + 3 H 0.254741 2.127084 0.576604 -0.016459 -0.093223 -0.021046 + 4 H 0.503648 0.986925 -2.347798 0.001007 -0.017183 0.074330 + 5 H -2.270086 0.779045 -0.260005 0.091405 -0.017258 0.023954 + 6 Cl 0.667580 -1.534151 0.740310 -0.067606 0.176466 -0.073208 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.52682555077536 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59989256 1.01581040 -1.16343489 2.000 + 2 0.48085879 4.75901562 2.77265658 1.720 + 3 -0.16656277 2.64862360 -0.09782218 1.300 + 4 0.81900573 0.93730368 -2.55182047 1.300 + 5 -2.29116561 0.70042327 -0.15558935 1.300 + 6 0.77290840 -1.83550658 1.22721756 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.727 angstrom**2 + molecular volume = 65.218 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 544.4s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 544.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5890098349 4.09D-05 1.00D-05 544.5 + 2 -595.5890098282 6.12D-07 3.35D-07 544.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5890098282 + (electrostatic) solvation energy = 595.5890098282 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589009828193 + One-electron energy = -1010.092464794025 + Two-electron energy = 322.974632412468 + Nuclear repulsion energy = 84.646574313093 + COSMO energy = 6.882248240271 + + Time for solution = 0.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0592 + 2 -25.8082 + 3 -11.2332 + 4 -10.4506 + 5 -7.9141 + 6 -7.9116 + 7 -7.9114 + 8 -1.2349 + 9 -1.0662 + 10 -0.9320 + 11 -0.6829 + 12 -0.5597 + 13 -0.4458 + 14 -0.4261 + 15 -0.4169 + 16 -0.3454 + 17 -0.3449 + 18 -0.3284 + 19 0.1222 + 20 0.2545 + 21 0.3813 + 22 0.4257 + 23 0.7299 + 24 0.8096 + 25 0.8404 + 26 0.8794 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234918D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828502 2 F s 10 -0.253186 2 F s + 11 0.229356 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066222D+00 + MO Center= 1.6D-01, -4.3D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.472520 6 Cl s 34 0.396993 6 Cl s + 26 -0.379578 6 Cl s 6 0.358610 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.319850D-01 + MO Center= -6.1D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540648 1 C s 34 -0.366197 6 Cl s + 30 -0.330575 6 Cl s 26 0.275129 6 Cl s + 2 0.182592 1 C s 1 -0.176138 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.828666D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309202 1 C px 7 0.277635 1 C px + 5 -0.254502 1 C pz 21 0.235272 4 H s + 9 -0.230998 1 C pz 23 -0.203508 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.596855D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316225 1 C py 8 0.273593 1 C py + 19 0.236986 3 H s 20 0.178418 3 H s + 5 0.172592 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.458075D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465887 6 Cl py 36 0.416331 6 Cl py + 28 -0.220166 6 Cl py 33 -0.207372 6 Cl pz + 37 -0.176746 6 Cl pz 9 0.163334 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261102D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.394753 6 Cl pz 31 0.389592 6 Cl px + 37 -0.370636 6 Cl pz 35 0.368319 6 Cl px + 29 0.184108 6 Cl pz 32 -0.184029 6 Cl py + 27 -0.181775 6 Cl px 36 -0.174989 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.169294D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415040 6 Cl px 35 0.392135 6 Cl px + 33 0.306866 6 Cl pz 37 0.285724 6 Cl pz + 32 0.203893 6 Cl py 27 -0.193510 6 Cl px + 36 0.194134 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.454496D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618790 2 F px 12 0.490082 2 F px + 18 -0.169215 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.449365D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534583 2 F py 13 0.423047 2 F py + 18 -0.326611 2 F pz 14 -0.259318 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283653D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487397 2 F pz 14 0.394129 2 F pz + 17 0.327762 2 F py 20 -0.322823 3 H s + 6 0.283480 1 C s 13 0.266329 2 F py + 8 0.209068 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.221981D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.563088 1 C pz 8 -0.510090 1 C py + 36 -0.449923 6 Cl py 7 0.408274 1 C px + 37 0.363380 6 Cl pz 6 0.318917 1 C s + 34 -0.313049 6 Cl s 4 -0.240389 1 C py + 5 0.235852 1 C pz 32 -0.219742 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544992D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.739992 1 C s 24 -1.187797 5 H s + 22 -1.119271 4 H s 8 -0.330919 1 C py + 9 -0.170226 1 C pz 7 -0.153343 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.812643D-01 + MO Center= -3.7D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.009752 4 H s 24 -1.934139 5 H s + 7 -1.489688 1 C px 9 1.171685 1 C pz + 3 -0.250509 1 C px 5 0.182822 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257434D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.047248 3 H s 6 -1.463707 1 C s + 8 -0.952936 1 C py 9 -0.641811 1 C pz + 7 -0.270587 1 C px 15 -0.225760 2 F s + 18 0.225197 2 F pz 30 -0.224807 6 Cl s + 4 -0.218732 1 C py 34 0.176691 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.299254D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662726 6 Cl s 34 -1.599648 6 Cl s + 32 -0.391202 6 Cl py 26 -0.382648 6 Cl s + 36 0.306603 6 Cl py 20 0.278056 3 H s + 33 0.246033 6 Cl pz 31 0.209265 6 Cl px + 6 -0.207266 1 C s 37 -0.190487 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.095680D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762415 6 Cl pz 37 -0.697381 6 Cl pz + 32 0.643308 6 Cl py 36 -0.573434 6 Cl py + 31 0.424823 6 Cl px 35 -0.379018 6 Cl px + 19 0.248362 3 H s 5 0.232869 1 C pz + 9 -0.228288 1 C pz 4 0.221764 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.403523D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007977 6 Cl px 35 -0.980626 6 Cl px + 37 0.704177 6 Cl pz 33 -0.687902 6 Cl pz + 24 -0.331155 5 H s 27 -0.287686 6 Cl px + 22 0.202590 4 H s 29 0.196309 6 Cl pz + 36 -0.195364 6 Cl py 32 0.169757 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.793503D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.170859 6 Cl py 34 0.998563 6 Cl s + 32 -0.885252 6 Cl py 9 -0.701132 1 C pz + 30 -0.703097 6 Cl s 35 -0.519417 6 Cl px + 8 0.503259 1 C py 37 -0.451353 6 Cl pz + 5 0.431272 1 C pz 31 0.383712 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.270167D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.069117 1 C py 37 -0.753309 6 Cl pz + 34 0.707842 6 Cl s 4 -0.552254 1 C py + 33 0.522449 6 Cl pz 35 -0.519310 6 Cl px + 30 -0.506391 6 Cl s 19 -0.455744 3 H s + 7 0.417052 1 C px 22 -0.368106 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048813D+00 + MO Center= -3.3D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.753965 1 C py 4 -0.685019 1 C py + 7 -0.592559 1 C px 3 0.530109 1 C px + 6 0.519729 1 C s 5 0.452216 1 C pz + 32 0.415809 6 Cl py 36 -0.372358 6 Cl py + 30 0.310226 6 Cl s 33 -0.305966 6 Cl pz + + + center of mass + -------------- + x = 0.39589393 y = 0.61947086 z = 1.14221186 + + moments of inertia (a.u.) + ------------------ + 673.999743658270 31.653772458991 -33.945996494086 + 31.653772458991 156.331754252869 -106.137442859018 + -33.945996494086 -106.137442859018 567.233495799155 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.073835 0.000000 12.229094 + 1 0 1 0 -2.578935 0.000000 22.008742 + 1 0 0 1 -3.501825 0.000000 36.030766 + + 2 2 0 0 -19.449487 0.000000 20.343792 + 2 1 1 0 -1.570054 0.000000 -8.456357 + 2 1 0 1 -2.660346 0.000000 30.594696 + 2 0 2 0 -41.110117 0.000000 275.684065 + 2 0 1 1 -11.171814 0.000000 70.611544 + 2 0 0 2 -26.671090 0.000000 109.458740 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.599893 1.015810 -1.163435 -0.031311 -0.014119 -0.072363 + 2 F 0.480859 4.759016 2.772657 0.001805 0.001471 0.007940 + 3 H -0.166563 2.648624 -0.097822 -0.025148 -0.023441 -0.028538 + 4 H 0.819006 0.937304 -2.551820 0.020920 0.020960 0.041921 + 5 H -2.291166 0.700423 -0.155589 0.046692 0.017706 0.051403 + 6 Cl 0.772908 -1.835507 1.227218 -0.012958 -0.002577 -0.000363 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58900982819330 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58782475 1.00059140 -1.09740254 2.000 + 2 1.08464282 6.07368838 3.34420136 1.720 + 3 -0.26408817 2.74896183 0.09214097 1.300 + 4 0.76633303 0.96270859 -2.66807894 1.300 + 5 -2.63782243 0.67839047 -0.76618278 1.300 + 6 0.98443104 -2.63489680 1.48923007 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.144 angstrom**2 + molecular volume = 71.461 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 544.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 544.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5802980502 4.08D-05 1.58D-05 544.9 + 2 -595.5802980557 6.96D-07 3.64D-07 545.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5802980557 + (electrostatic) solvation energy = 595.5802980557 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580298055691 + One-electron energy = -978.586757933045 + Two-electron energy = 307.373211752944 + Nuclear repulsion energy = 69.301655548015 + COSMO energy = 6.331592576394 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0509 + 2 -25.7713 + 3 -11.3147 + 4 -10.4387 + 5 -7.9019 + 6 -7.9004 + 7 -7.9003 + 8 -1.2085 + 9 -1.0162 + 10 -0.9564 + 11 -0.6695 + 12 -0.5885 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0383 + 20 0.2503 + 21 0.3099 + 22 0.3384 + 23 0.7149 + 24 0.7936 + 25 0.8142 + 26 0.8761 + 27 0.9351 + 28 0.9992 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208457D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840039 2 F s 10 -0.254252 2 F s + 11 0.226370 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016223D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498619 6 Cl s 34 0.452374 6 Cl s + 26 -0.402997 6 Cl s 6 0.309203 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.563913D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548226 1 C s 34 -0.299568 6 Cl s + 30 -0.286850 6 Cl s 26 0.240130 6 Cl s + 2 0.202986 1 C s 1 -0.184344 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.694802D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346115 1 C px 7 0.283097 1 C px + 21 0.238732 4 H s 5 -0.231174 1 C pz + 23 -0.203419 5 H s 9 -0.187700 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.884569D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295043 1 C py 19 0.253459 3 H s + 8 0.243185 1 C py 5 0.240685 1 C pz + 20 0.199902 3 H s 9 0.193976 1 C pz + 3 0.164024 1 C px 23 -0.150677 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.219675D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442033 6 Cl py 36 0.428876 6 Cl py + 33 -0.217718 6 Cl pz 28 -0.210280 6 Cl py + 37 -0.211188 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.158773D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477830 6 Cl px 35 0.456433 6 Cl px + 33 -0.330088 6 Cl pz 37 -0.315040 6 Cl pz + 27 -0.223872 6 Cl px 29 0.154655 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.150736D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.397221 6 Cl pz 37 0.379737 6 Cl pz + 32 0.303513 6 Cl py 31 0.292161 6 Cl px + 36 0.288321 6 Cl py 35 0.279365 6 Cl px + 29 -0.186316 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187850D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618798 2 F px 12 0.483496 2 F px + 18 -0.150478 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187171D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461134 2 F py 18 -0.456417 2 F pz + 13 0.360339 2 F py 14 -0.356609 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125102D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432097 2 F py 18 0.429183 2 F pz + 13 0.335644 2 F py 14 0.333215 2 F pz + 20 -0.238767 3 H s 16 0.192297 2 F px + 6 0.175922 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.826217D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496492 1 C py 9 -0.416971 1 C pz + 6 -0.324040 1 C s 36 0.305177 6 Cl py + 4 0.284921 1 C py 7 -0.269996 1 C px + 5 -0.237543 1 C pz 32 0.211056 6 Cl py + 37 -0.210007 6 Cl pz 3 -0.153517 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.502882D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.729498 1 C s 24 -1.212289 5 H s + 22 -1.122424 4 H s 9 -0.393834 1 C pz + 7 -0.275985 1 C px 20 -0.201899 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.099336D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.768916 3 H s 6 -0.946480 1 C s + 8 -0.876414 1 C py 9 -0.534410 1 C pz + 7 -0.374947 1 C px 24 -0.296585 5 H s + 4 -0.236141 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.384075D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.686533 4 H s 24 -1.526291 5 H s + 7 -1.305261 1 C px 9 0.867271 1 C pz + 20 -0.276375 3 H s 3 -0.274070 1 C px + 5 0.179740 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148590D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755516 6 Cl s 34 -1.641851 6 Cl s + 26 -0.412285 6 Cl s 32 -0.251550 6 Cl py + 36 0.218110 6 Cl py 4 -0.169936 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.936482D-01 + MO Center= 2.2D-01, -7.4D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.755147 6 Cl pz 37 -0.680597 6 Cl pz + 32 0.521206 6 Cl py 36 -0.461691 6 Cl py + 9 -0.405950 1 C pz 31 0.372380 6 Cl px + 5 0.338712 1 C pz 35 -0.335657 6 Cl px + 8 -0.319569 1 C py 19 0.280000 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.141992D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.003404 6 Cl px 35 -0.921316 6 Cl px + 33 -0.567520 6 Cl pz 37 0.526905 6 Cl pz + 7 -0.476261 1 C px 27 -0.291071 6 Cl px + 9 0.287342 1 C pz 21 0.208466 4 H s + 24 -0.195080 5 H s 3 0.189826 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.760571D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076501 6 Cl py 32 1.017363 6 Cl py + 9 0.469008 1 C pz 34 -0.402505 6 Cl s + 21 0.378770 4 H s 23 0.351575 5 H s + 30 0.340860 6 Cl s 28 -0.288043 6 Cl py + 35 0.265670 6 Cl px 5 -0.249487 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.350730D-01 + MO Center= 2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745051 6 Cl pz 8 0.714216 1 C py + 33 0.692291 6 Cl pz 9 0.528033 1 C pz + 35 -0.503861 6 Cl px 5 -0.472704 1 C pz + 31 0.465260 6 Cl px 7 0.442007 1 C px + 19 -0.408448 3 H s 3 -0.358045 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.991587D-01 + MO Center= -2.4D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.938239 1 C py 4 -0.785233 1 C py + 9 -0.652968 1 C pz 5 0.557433 1 C pz + 7 0.434088 1 C px 21 -0.336428 4 H s + 32 0.329390 6 Cl py 6 0.321422 1 C s + 19 -0.298822 3 H s 24 0.255606 5 H s + + + center of mass + -------------- + x = 0.66421558 y = 0.57518689 z = 1.43604861 + + moments of inertia (a.u.) + ------------------ + 1111.802903984410 0.754911456530 -62.064252083751 + 0.754911456530 207.599931476043 -175.652019741263 + -62.064252083751 -175.652019741263 979.448589088449 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.123261 0.000000 20.834587 + 1 0 1 0 -3.278379 0.000000 20.263559 + 1 0 0 1 -4.896958 0.000000 45.488187 + + 2 2 0 0 -20.169038 0.000000 36.751170 + 2 1 1 0 -5.266371 0.000000 9.887460 + 2 1 0 1 -4.547432 0.000000 61.390695 + 2 0 2 0 -58.241833 0.000000 464.983706 + 2 0 1 1 -17.987976 0.000000 106.673913 + 2 0 0 2 -30.600314 0.000000 153.295775 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587825 1.000591 -1.097403 0.001212 -0.049030 -0.050250 + 2 F 1.084643 6.073688 3.344201 0.004806 0.010247 0.011216 + 3 H -0.264088 2.748962 0.092141 -0.017184 0.028748 -0.001685 + 4 H 0.766333 0.962709 -2.668079 0.024592 0.023370 -0.008006 + 5 H -2.637822 0.678390 -0.766183 -0.026405 0.022259 0.025950 + 6 Cl 0.984431 -2.634897 1.489230 0.012979 -0.035595 0.022776 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58029805569129 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55463263 0.95394960 -1.05412479 2.000 + 2 1.04985448 7.51455012 3.51295936 1.720 + 3 -0.03579945 2.94216403 0.39237660 1.300 + 4 0.75067238 0.97635940 -2.68117648 1.300 + 5 -2.67298191 0.37588269 -1.90762258 1.300 + 6 1.01048200 -3.08530055 1.48470443 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.919 angstrom**2 + molecular volume = 77.184 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 545.3s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 545.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5177566267 4.09D-05 1.31D-05 545.4 + 2 -595.5177566276 2.38D-06 1.72D-06 545.6 + 3 -595.5177566214 6.54D-07 5.06D-07 545.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5177566214 + (electrostatic) solvation energy = 595.5177566214 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.517756621407 + One-electron energy = -962.793472477236 + Two-electron energy = 299.654650406380 + Nuclear repulsion energy = 61.673259800021 + COSMO energy = 5.947805649430 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0450 + 2 -25.7521 + 3 -11.3533 + 4 -10.4325 + 5 -7.8956 + 6 -7.8943 + 7 -7.8943 + 8 -1.1972 + 9 -1.0011 + 10 -0.9377 + 11 -0.6006 + 12 -0.5867 + 13 -0.4125 + 14 -0.4111 + 15 -0.4107 + 16 -0.3064 + 17 -0.3064 + 18 -0.3047 + 19 0.0098 + 20 0.1936 + 21 0.2672 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8176 + 26 0.8849 + 27 0.9338 + 28 1.0043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197234D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842719 2 F s 10 -0.254355 2 F s + 11 0.224789 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.001056D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543825 6 Cl s 34 0.508026 6 Cl s + 26 -0.442660 6 Cl s 6 0.200170 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.376580D-01 + MO Center= -1.6D-01, 3.4D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.606306 1 C s 2 0.216689 1 C s + 1 -0.199342 1 C s 34 -0.195771 6 Cl s + 30 -0.184177 6 Cl s 21 0.160890 4 H s + 26 0.155286 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.005806D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.389784 1 C px 7 0.324477 1 C px + 23 -0.226023 5 H s 21 0.198665 4 H s + 24 -0.193554 5 H s 22 0.151799 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.867057D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328310 1 C pz 9 0.288814 1 C pz + 19 0.229144 3 H s 4 0.217874 1 C py + 20 0.215482 3 H s 8 0.206975 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.124536D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423695 6 Cl pz 37 0.415856 6 Cl pz + 32 -0.298568 6 Cl py 36 -0.299513 6 Cl py + 29 -0.200684 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.110556D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.561001 6 Cl px 35 0.541146 6 Cl px + 27 -0.263487 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.106508D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422715 6 Cl py 36 0.411260 6 Cl py + 33 0.369792 6 Cl pz 37 0.353260 6 Cl pz + 28 -0.199470 6 Cl py 29 -0.172865 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.064388D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596890 2 F px 12 0.462369 2 F px + 17 -0.221867 2 F py 13 -0.171914 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.064223D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532948 2 F pz 14 0.412825 2 F pz + 17 -0.294167 2 F py 16 -0.231825 2 F px + 13 -0.227931 2 F py 12 -0.179599 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.047381D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535755 2 F py 13 0.413523 2 F py + 18 0.347538 2 F pz 14 0.268157 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.849369D-03 + MO Center= -1.4D-01, 8.2D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.491230 1 C py 6 -0.416021 1 C s + 9 -0.350688 1 C pz 4 0.304412 1 C py + 36 0.266679 6 Cl py 5 -0.220662 1 C pz + 32 0.204572 6 Cl py 7 -0.169364 1 C px + 37 -0.164015 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.936060D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.228571 1 C s 20 -1.063196 3 H s + 24 -0.771689 5 H s 8 0.480437 1 C py + 7 -0.280065 1 C px 22 -0.231092 4 H s + 4 0.183005 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.672095D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.347242 5 H s 20 -0.894370 3 H s + 7 0.748689 1 C px 9 0.623366 1 C pz + 8 0.578759 1 C py 6 -0.397491 1 C s + 3 0.230604 1 C px 5 0.188744 1 C pz + 4 0.183130 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.962819D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904124 4 H s 6 -1.068760 1 C s + 9 0.820048 1 C pz 7 -0.789009 1 C px + 3 -0.202510 1 C px 5 0.202044 1 C pz + 24 -0.200277 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.116311D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767632 6 Cl s 34 -1.641767 6 Cl s + 26 -0.417706 6 Cl s 32 -0.197886 6 Cl py + 4 -0.183452 1 C py 36 0.183655 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.001659D-01 + MO Center= 2.7D-01, -1.0D+00, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.801265 6 Cl px 35 -0.726614 6 Cl px + 33 -0.649238 6 Cl pz 37 0.590232 6 Cl pz + 7 -0.458427 1 C px 9 0.406060 1 C pz + 3 0.330378 1 C px 21 0.318464 4 H s + 5 -0.275228 1 C pz 27 -0.233449 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.175688D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725003 6 Cl pz 37 -0.674910 6 Cl pz + 32 0.665880 6 Cl py 31 0.635682 6 Cl px + 36 -0.616765 6 Cl py 35 -0.591791 6 Cl px + 9 -0.224439 1 C pz 29 -0.209970 6 Cl pz + 28 -0.192928 6 Cl py 27 -0.184089 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.848937D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965461 6 Cl py 36 -0.940388 6 Cl py + 33 -0.528374 6 Cl pz 37 0.511109 6 Cl pz + 31 -0.390478 6 Cl px 35 0.381165 6 Cl px + 28 -0.276945 6 Cl py 30 0.238694 6 Cl s + 34 -0.238995 6 Cl s 4 -0.210923 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.338372D-01 + MO Center= -1.4D-01, -1.3D-01, -2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870049 1 C px 9 -0.845804 1 C pz + 35 -0.552222 6 Cl px 5 0.533271 1 C pz + 3 -0.524206 1 C px 31 0.514156 6 Cl px + 37 0.465863 6 Cl pz 21 -0.458153 4 H s + 33 -0.448842 6 Cl pz 6 0.243940 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.004347D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.736628 1 C pz 4 0.630129 1 C py + 7 0.611664 1 C px 8 -0.614622 1 C py + 3 -0.516166 1 C px 5 -0.509787 1 C pz + 34 -0.494804 6 Cl s 23 0.416017 5 H s + 30 0.375867 6 Cl s 19 0.313293 3 H s + + + center of mass + -------------- + x = 0.67620577 y = 0.73416277 z = 1.47527449 + + moments of inertia (a.u.) + ------------------ + 1575.031984596369 0.117720283002 -63.818317432969 + 0.117720283002 222.349250371048 -252.354031746479 + -63.818317432969 -252.354031746479 1425.804268496428 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.169319 0.000000 21.340980 + 1 0 1 0 -4.359910 0.000000 25.198945 + 1 0 0 1 -5.443554 0.000000 46.335438 + + 2 2 0 0 -20.576256 0.000000 36.833333 + 2 1 1 0 -5.810976 0.000000 14.451087 + 2 1 0 1 -3.597180 0.000000 65.277626 + 2 0 2 0 -80.044529 0.000000 685.251538 + 2 0 1 1 -23.702959 0.000000 151.497984 + 2 0 0 2 -31.594106 0.000000 166.190619 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.554633 0.953950 -1.054125 0.025196 -0.057268 0.011117 + 2 F 1.049854 7.514550 3.512959 0.001193 0.005495 0.003898 + 3 H -0.035799 2.942164 0.392377 0.024883 0.081434 0.036062 + 4 H 0.750672 0.976359 -2.681176 0.000647 0.016503 -0.023766 + 5 H -2.672982 0.375883 -1.907623 -0.065814 -0.010750 -0.049643 + 6 Cl 1.010482 -3.085301 1.484704 0.013895 -0.035414 0.022332 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51775662140653 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64586241 0.91592818 -1.17825790 2.000 + 2 1.59722698 8.65342266 4.16013076 1.720 + 3 0.20436083 3.34966048 0.59444470 1.300 + 4 0.77032778 1.00027823 -2.71700518 1.300 + 5 -3.02394789 -0.03442198 -2.31622500 1.300 + 6 1.54493420 -4.07380596 1.75396629 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.337 angstrom**2 + molecular volume = 85.654 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 545.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 545.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3738646068 4.11D-05 1.50D-05 546.0 + 2 -595.3738646125 1.94D-06 8.65D-07 546.2 + 3 -595.3738646047 3.04D-07 1.62D-07 546.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3738646047 + (electrostatic) solvation energy = 595.3738646047 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.373864604677 + One-electron energy = -943.151179863666 + Two-electron energy = 290.300424103996 + Nuclear repulsion energy = 51.541693767408 + COSMO energy = 5.935197387585 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9929 + 2 -25.7450 + 3 -11.3986 + 4 -10.3816 + 5 -7.8446 + 6 -7.8443 + 7 -7.8442 + 8 -1.1927 + 9 -0.9561 + 10 -0.9291 + 11 -0.5823 + 12 -0.5338 + 13 -0.3768 + 14 -0.3752 + 15 -0.3734 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0292 + 20 0.0699 + 21 0.1776 + 22 0.2825 + 23 0.7115 + 24 0.8252 + 25 0.8366 + 26 0.8564 + 27 0.9056 + 28 0.9927 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192688D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843329 2 F s 10 -0.254356 2 F s + 11 0.224311 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.561277D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546487 6 Cl s 34 0.545287 6 Cl s + 26 -0.454913 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.290941D-01 + MO Center= -1.3D-01, 3.9D-01, -8.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619671 1 C s 2 0.229659 1 C s + 1 -0.204581 1 C s 21 0.191393 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.823405D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360080 1 C px 7 0.312569 1 C px + 6 -0.234399 1 C s 21 0.218261 4 H s + 24 -0.193514 5 H s 5 -0.183609 1 C pz + 22 0.172838 4 H s 23 -0.168363 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.337533D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304578 1 C pz 5 0.287964 1 C pz + 8 0.244126 1 C py 20 0.245230 3 H s + 4 0.210422 1 C py 19 0.187672 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.768192D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511312 6 Cl px 31 0.495701 6 Cl px + 27 -0.236034 6 Cl px 36 0.200128 6 Cl py + 32 0.192288 6 Cl py 37 -0.176502 6 Cl pz + 33 -0.170046 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.752344D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546205 6 Cl pz 33 0.528982 6 Cl pz + 29 -0.251998 6 Cl pz 35 0.159873 6 Cl px + 31 0.153229 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.733948D-01 + MO Center= 7.8D-01, -2.1D+00, 8.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.528407 6 Cl py 32 0.506326 6 Cl py + 28 -0.241888 6 Cl py 35 -0.210114 6 Cl px + 31 -0.200900 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016178D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.498301 2 F px 12 0.384906 2 F px + 17 -0.312765 2 F py 18 0.281427 2 F pz + 13 -0.241596 2 F py 14 0.217382 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016161D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.472698 2 F pz 16 -0.397929 2 F px + 14 0.365129 2 F pz 12 -0.307377 2 F px + 17 -0.208651 2 F py 13 -0.161173 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013192D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532740 2 F py 13 0.411282 2 F py + 18 0.350162 2 F pz 14 0.270323 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.922189D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.412243 1 C py 6 0.407973 1 C s + 9 0.338359 1 C pz 20 -0.306734 3 H s + 4 -0.268022 1 C py 24 -0.234659 5 H s + 5 0.230998 1 C pz 7 0.152132 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.988573D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.732800 3 H s 6 -0.609657 1 C s + 24 0.466251 5 H s 8 -0.460143 1 C py + 4 -0.251457 1 C py 7 0.248363 1 C px + 19 0.190018 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.775966D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.033157 5 H s 20 -0.583681 3 H s + 7 0.558516 1 C px 9 0.468432 1 C pz + 8 0.426308 1 C py 6 -0.341542 1 C s + 3 0.250628 1 C px 5 0.200456 1 C pz + 4 0.197830 1 C py 23 0.157311 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.825234D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894907 4 H s 6 -1.185639 1 C s + 7 -0.755584 1 C px 9 0.753734 1 C pz + 3 -0.211664 1 C px 5 0.193406 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.115197D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.721589 6 Cl s 34 -1.579764 6 Cl s + 26 -0.413092 6 Cl s 4 -0.289603 1 C py + 5 0.184409 1 C pz 8 0.159455 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.252238D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.796593 6 Cl py 36 -0.703003 6 Cl py + 33 -0.583049 6 Cl pz 37 0.517585 6 Cl pz + 30 -0.499703 6 Cl s 34 0.482344 6 Cl s + 4 -0.417690 1 C py 8 0.288257 1 C py + 7 -0.262420 1 C px 3 0.242177 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.365547D-01 + MO Center= 3.8D-01, -1.2D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.781193 6 Cl px 35 -0.713699 6 Cl px + 9 0.605404 1 C pz 33 -0.564350 6 Cl pz + 37 0.520840 6 Cl pz 7 -0.505680 1 C px + 5 -0.430737 1 C pz 21 0.336294 4 H s + 3 0.305472 1 C px 27 -0.227718 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.563930D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.725266 6 Cl px 32 0.708156 6 Cl py + 33 0.678481 6 Cl pz 35 -0.675349 6 Cl px + 36 -0.658556 6 Cl py 37 -0.631644 6 Cl pz + 27 -0.210287 6 Cl px 28 -0.205376 6 Cl py + 29 -0.196718 6 Cl pz 9 -0.175088 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.056164D-01 + MO Center= 2.6D-02, -5.1D-01, 3.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.840228 1 C pz 7 -0.736558 1 C px + 33 0.542977 6 Cl pz 5 -0.539496 1 C pz + 31 -0.530491 6 Cl px 37 -0.521500 6 Cl pz + 35 0.512900 6 Cl px 21 0.447016 4 H s + 3 0.443860 1 C px 6 -0.244677 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.926572D-01 + MO Center= -3.8D-01, 6.4D-01, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.933536 3 H s 24 0.895661 5 H s + 7 0.881998 1 C px 8 0.858243 1 C py + 9 0.643768 1 C pz 4 -0.589263 1 C py + 3 -0.569539 1 C px 19 0.480338 3 H s + 5 -0.447995 1 C pz 23 -0.370236 5 H s + + + center of mass + -------------- + x = 1.08063346 y = 0.54043930 z = 1.76483721 + + moments of inertia (a.u.) + ------------------ + 2256.564434814180 3.318748735912 -103.624247675838 + 3.318748735912 317.586153237165 -354.662078098754 + -103.624247675838 -354.662078098754 2071.434839334557 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.34 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.631043 0.000000 34.714490 + 1 0 1 0 -3.504947 0.000000 18.437188 + 1 0 0 1 -7.056690 0.000000 55.750271 + + 2 2 0 0 -22.710520 0.000000 75.818433 + 2 1 1 0 -7.404850 0.000000 15.409155 + 2 1 0 1 -6.853340 0.000000 115.466615 + 2 0 2 0 -106.052434 0.000000 973.321243 + 2 0 1 1 -29.494255 0.000000 195.401875 + 2 0 0 2 -37.197379 0.000000 229.489083 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.645862 0.915928 -1.178258 0.042778 -0.064107 -0.010336 + 2 F 1.597227 8.653423 4.160131 0.000229 0.000836 0.000561 + 3 H 0.204361 3.349660 0.594445 0.032838 0.084245 0.040422 + 4 H 0.770328 1.000278 -2.717005 0.000267 0.016334 -0.013812 + 5 H -3.023948 -0.034422 -2.316225 -0.080474 -0.024563 -0.056214 + 6 Cl 1.544934 -4.073806 1.753966 0.004362 -0.012746 0.039378 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37386460467667 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61765713 0.84258312 -1.23714136 2.000 + 2 1.93735743 9.87077245 4.93565070 1.720 + 3 0.35355911 3.73648141 0.91547378 1.300 + 4 0.76651017 0.98068338 -2.72801318 1.300 + 5 -3.33265772 -0.06619610 -2.80234970 1.300 + 6 2.00704348 -4.98939803 2.45912276 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.984 angstrom**2 + molecular volume = 91.775 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 546.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 546.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2636994730 7.35D-05 3.22D-05 546.5 + 2 -595.2636994716 8.57D-06 4.15D-06 546.8 + 3 -595.2636994710 2.21D-06 1.25D-06 546.9 + 4 -595.2636994810 7.21D-07 5.51D-07 547.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2636994810 + (electrostatic) solvation energy = 595.2636994810 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.263699481027 + One-electron energy = -929.070548597414 + Two-electron energy = 283.485786554148 + Nuclear repulsion energy = 44.295682955464 + COSMO energy = 6.025379606776 + + Time for solution = 0.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9801 + 2 -25.7452 + 3 -11.3859 + 4 -10.3695 + 5 -7.8324 + 6 -7.8324 + 7 -7.8324 + 8 -1.1932 + 9 -0.9475 + 10 -0.9106 + 11 -0.5437 + 12 -0.4624 + 13 -0.3697 + 14 -0.3695 + 15 -0.3688 + 16 -0.3021 + 17 -0.3021 + 18 -0.3021 + 19 -0.0549 + 20 0.0372 + 21 0.1101 + 22 0.3029 + 23 0.7239 + 24 0.8325 + 25 0.8596 + 26 0.8650 + 27 0.8894 + 28 0.9762 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193223D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.475133D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564190 6 Cl s 30 0.554923 6 Cl s + 26 -0.465159 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.106145D-01 + MO Center= -9.4D-02, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615098 1 C s 2 0.238332 1 C s + 21 0.220168 4 H s 1 -0.206776 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.436855D-01 + MO Center= -5.7D-01, 4.3D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.359050 1 C s 3 -0.326110 1 C px + 7 -0.283226 1 C px 5 0.237254 1 C pz + 21 -0.218954 4 H s 24 0.190466 5 H s + 9 0.183025 1 C pz 22 -0.178974 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.623881D-01 + MO Center= -4.2D-01, 7.5D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.303514 1 C pz 20 0.268241 3 H s + 5 0.257074 1 C pz 8 0.226844 1 C py + 24 -0.219463 5 H s 7 0.192290 1 C px + 4 0.178277 1 C py 19 0.157198 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.696670D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.432404 6 Cl pz 33 0.410656 6 Cl pz + 35 -0.388999 6 Cl px 31 -0.369976 6 Cl px + 29 -0.196428 6 Cl pz 27 0.176911 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.695392D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.350793 6 Cl py 35 0.336992 6 Cl px + 32 0.333652 6 Cl py 31 0.320469 6 Cl px + 37 0.319079 6 Cl pz 33 0.303437 6 Cl pz + 28 -0.159542 6 Cl py 27 -0.153244 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.687624D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.463090 6 Cl py 32 0.438763 6 Cl py + 35 -0.271069 6 Cl px 31 -0.257233 6 Cl px + 37 -0.223067 6 Cl pz 28 -0.209990 6 Cl py + 33 -0.210797 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.021100D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.412491 2 F pz 16 0.394950 2 F px + 14 0.318501 2 F pz 17 -0.315163 2 F py + 12 0.304957 2 F px 13 -0.243353 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.021097D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.508847 2 F px 12 0.392903 2 F px + 18 -0.385986 2 F pz 14 -0.298037 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.020926D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.555494 2 F py 13 0.428900 2 F py + 18 0.326074 2 F pz 14 0.251761 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.494069D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.526871 3 H s 6 -0.444477 1 C s + 24 0.361281 5 H s 9 -0.252862 1 C pz + 8 0.234508 1 C py 19 0.203936 3 H s + 5 -0.199254 1 C pz 4 0.150954 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.724919D-02 + MO Center= -2.8D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598050 1 C py 20 -0.464825 3 H s + 4 0.357876 1 C py 7 -0.242650 1 C px + 6 0.214103 1 C s 24 -0.213030 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.101409D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824576 5 H s 7 0.476446 1 C px + 9 0.398504 1 C pz 20 -0.394369 3 H s + 3 0.269115 1 C px 8 0.260727 1 C py + 6 -0.247215 1 C s 5 0.215023 1 C pz + 23 0.189107 5 H s 4 0.156339 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.028770D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.987797 4 H s 6 -1.292343 1 C s + 9 0.785010 1 C pz 7 -0.745204 1 C px + 3 -0.202489 1 C px 5 0.193531 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.239285D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.815961 6 Cl s 34 -1.673076 6 Cl s + 26 -0.434044 6 Cl s 4 -0.170289 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.325324D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.825268 6 Cl py 36 -0.749264 6 Cl py + 33 -0.513539 6 Cl pz 37 0.466175 6 Cl pz + 4 -0.435307 1 C py 31 -0.375481 6 Cl px + 35 0.340929 6 Cl px 8 0.331147 1 C py + 5 0.308000 1 C pz 30 -0.305908 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.596207D-01 + MO Center= 7.7D-01, -2.0D+00, 9.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.824268 6 Cl px 35 -0.763575 6 Cl px + 33 -0.745646 6 Cl pz 37 0.690919 6 Cl pz + 7 -0.446429 1 C px 9 0.427986 1 C pz + 3 0.277732 1 C px 21 0.272757 4 H s + 5 -0.251221 1 C pz 27 -0.239412 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.650135D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756155 6 Cl py 33 0.712444 6 Cl pz + 36 -0.702679 6 Cl py 31 0.684559 6 Cl px + 37 -0.662035 6 Cl pz 35 -0.636125 6 Cl px + 28 -0.219416 6 Cl py 29 -0.206734 6 Cl pz + 27 -0.198643 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.893969D-01 + MO Center= -9.2D-02, -2.1D-01, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.884172 1 C px 9 -0.870392 1 C pz + 3 -0.534786 1 C px 21 -0.536360 4 H s + 5 0.510424 1 C pz 31 0.460006 6 Cl px + 35 -0.433377 6 Cl px 6 0.355923 1 C s + 33 -0.327014 6 Cl pz 37 0.307587 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.762251D-01 + MO Center= 5.2D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.774374 1 C py 8 -0.721281 1 C py + 32 0.523943 6 Cl py 36 -0.518819 6 Cl py + 3 -0.365245 1 C px 7 0.361644 1 C px + 33 -0.346047 6 Cl pz 37 0.342538 6 Cl pz + 5 -0.340530 1 C pz 9 0.322326 1 C pz + + + center of mass + -------------- + x = 1.41104339 y = 0.40373154 z = 2.32300015 + + moments of inertia (a.u.) + ------------------ + 3070.499886943939 30.102077664381 -144.915222992988 + 30.102077664381 427.905177339772 -420.250446508815 + -144.915222992988 -420.250446508815 2825.187047949135 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.500283 0.000000 45.637425 + 1 0 1 0 -3.167887 0.000000 13.723653 + 1 0 0 1 -8.705447 0.000000 74.188206 + + 2 2 0 0 -25.220433 0.000000 116.368136 + 2 1 1 0 -8.207264 0.000000 1.042784 + 2 1 0 1 -11.204579 0.000000 182.120375 + 2 0 2 0 -136.029660 0.000000 1319.276009 + 2 0 1 1 -35.730872 0.000000 224.562418 + 2 0 0 2 -46.392177 0.000000 347.366096 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617657 0.842583 -1.237141 0.095969 -0.060941 -0.016289 + 2 F 1.937357 9.870772 4.935651 0.000039 0.000113 0.000104 + 3 H 0.353559 3.736481 0.915474 0.023368 0.069126 0.035306 + 4 H 0.766510 0.980683 -2.728013 -0.044674 0.010272 0.036055 + 5 H -3.332658 -0.066196 -2.802350 -0.075570 -0.016729 -0.056574 + 6 Cl 2.007043 -4.989398 2.459123 0.000869 -0.001841 0.001397 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26369948102672 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60060368 0.80281636 -1.25396439 2.000 + 2 2.33803042 11.10815927 5.74359951 1.720 + 3 0.49253310 4.16805884 1.19663666 1.300 + 4 0.71000104 1.02864113 -2.82481547 1.300 + 5 -3.67036364 -0.18302121 -3.34253439 1.300 + 6 2.39469143 -5.90667334 3.12506830 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.561 angstrom**2 + molecular volume = 96.648 angstrom**3 + G(cav/disp) = 1.668 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 547.2s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 547.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1676177788 1.65D-05 4.98D-06 547.3 + 2 -595.1676177918 6.91D-07 4.59D-07 547.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1676177918 + (electrostatic) solvation energy = 595.1676177918 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.167617791759 + One-electron energy = -918.408336824554 + Two-electron energy = 278.313300277319 + Nuclear repulsion energy = 38.827199475072 + COSMO energy = 6.100219280404 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3638 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8893 + 11 -0.5089 + 12 -0.3981 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0881 + 20 0.0378 + 21 0.0576 + 22 0.3026 + 23 0.7296 + 24 0.8595 + 25 0.8666 + 26 0.8668 + 27 0.9033 + 28 0.9492 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192985D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461849D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565236 6 Cl s 30 0.554648 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892836D-01 + MO Center= -6.4D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602309 1 C s 2 0.240339 1 C s + 21 0.227877 4 H s 1 -0.205218 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.088650D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.456373 1 C s 5 0.296748 1 C pz + 3 -0.276679 1 C px 9 0.246300 1 C pz + 7 -0.238852 1 C px 21 -0.218341 4 H s + 22 -0.201419 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.981474D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334186 5 H s 9 -0.278772 1 C pz + 20 -0.259789 3 H s 7 -0.243976 1 C px + 5 -0.210525 1 C pz 8 -0.210358 1 C py + 3 -0.179817 1 C px 23 0.166790 5 H s + 4 -0.152360 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683092D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.480762 6 Cl px 31 0.455884 6 Cl px + 37 -0.323883 6 Cl pz 33 -0.307153 6 Cl pz + 27 -0.218136 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682989D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.425670 6 Cl pz 33 0.403607 6 Cl pz + 35 0.315980 6 Cl px 31 0.299609 6 Cl px + 36 0.241563 6 Cl py 32 0.229191 6 Cl py + 29 -0.193126 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682778D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.526841 6 Cl py 32 0.499260 6 Cl py + 28 -0.238924 6 Cl py 37 -0.230939 6 Cl pz + 33 -0.218746 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018766D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495052 2 F py 18 0.384827 2 F pz + 13 0.382235 2 F py 14 0.297129 2 F pz + 16 0.179741 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018692D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523788 2 F pz 14 0.404429 2 F pz + 17 -0.336489 2 F py 13 -0.259811 2 F py + 16 -0.194659 2 F px 12 -0.150301 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018690D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596047 2 F px 12 0.460222 2 F px + 17 -0.259176 2 F py 13 -0.200116 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.809028D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597085 3 H s 24 0.395486 5 H s + 6 -0.328487 1 C s 19 0.251689 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.782265D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655191 1 C py 4 0.397489 1 C py + 20 -0.318188 3 H s 7 -0.198065 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.758822D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.659675 5 H s 7 0.456962 1 C px + 9 0.364140 1 C pz 3 0.292608 1 C px + 20 -0.288118 3 H s 5 0.226288 1 C pz + 23 0.194720 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.026431D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.957996 4 H s 6 -1.270448 1 C s + 9 0.814018 1 C pz 7 -0.680249 1 C px + 5 0.212535 1 C pz 3 -0.190966 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296391D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858419 6 Cl s 34 -1.713872 6 Cl s + 26 -0.443685 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595183D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932113 6 Cl py 36 -0.862633 6 Cl py + 33 -0.579185 6 Cl pz 37 0.536001 6 Cl pz + 31 -0.446216 6 Cl px 35 0.412964 6 Cl px + 28 -0.270831 6 Cl py 4 -0.258400 1 C py + 9 -0.210593 1 C pz 8 0.207889 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665913D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942495 6 Cl px 35 -0.875543 6 Cl px + 33 -0.811690 6 Cl pz 37 0.754028 6 Cl pz + 27 -0.273522 6 Cl px 29 0.235562 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668018D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769181 6 Cl py 33 0.726694 6 Cl pz + 36 -0.714616 6 Cl py 37 -0.675141 6 Cl pz + 31 0.662404 6 Cl px 35 -0.615411 6 Cl px + 28 -0.223217 6 Cl py 29 -0.210888 6 Cl pz + 27 -0.192231 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033375D-01 + MO Center= -3.6D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984643 1 C pz 7 0.926240 1 C px + 21 -0.594360 4 H s 3 -0.589460 1 C px + 5 0.578234 1 C pz 6 0.400419 1 C s + 22 -0.271434 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.491592D-01 + MO Center= -1.6D-01, 8.1D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.900197 1 C py 8 -0.777436 1 C py + 3 -0.447079 1 C px 7 0.429171 1 C px + 5 -0.304970 1 C pz 32 0.276362 6 Cl py + 36 -0.266931 6 Cl py 9 0.249086 1 C pz + 33 -0.190210 6 Cl pz 37 0.183698 6 Cl pz + + + center of mass + -------------- + x = 1.71710122 y = 0.27792702 z = 2.87490911 + + moments of inertia (a.u.) + ------------------ + 4022.913603060130 36.439399268882 -196.217220349042 + 36.439399268882 557.269978092219 -502.141646193046 + -196.217220349042 -502.141646193046 3704.896712172454 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105244 0.000000 55.680576 + 1 0 1 0 -2.800492 0.000000 9.390564 + 1 0 0 1 -9.984449 0.000000 92.324057 + + 2 2 0 0 -28.572353 0.000000 163.067384 + 2 1 1 0 -10.268098 0.000000 -6.156341 + 2 1 0 1 -16.901001 0.000000 263.450047 + 2 0 2 0 -168.680657 0.000000 1725.961649 + 2 0 1 1 -43.085855 0.000000 257.061951 + 2 0 0 2 -57.817998 0.000000 492.941918 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.600604 0.802816 -1.253964 0.055064 -0.045158 0.025678 + 2 F 2.338030 11.108159 5.743600 0.000027 0.000061 0.000067 + 3 H 0.492533 4.168059 1.196637 0.013876 0.049164 0.024500 + 4 H 0.710001 1.028641 -2.824815 -0.007238 0.009356 -0.001257 + 5 H -3.670364 -0.183021 -3.342534 -0.061758 -0.013124 -0.049306 + 6 Cl 2.394691 -5.906673 3.125068 0.000029 -0.000297 0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16761779175863 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57949317 0.75741477 -1.26672660 2.000 + 2 2.69855786 12.54988132 6.47678432 1.720 + 3 0.62159098 4.69120402 1.47066617 1.300 + 4 0.65253301 1.06707292 -2.93308901 1.300 + 5 -3.99625297 -0.34727755 -3.85947793 1.300 + 6 2.63126128 -6.82301903 3.47570510 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.125 angstrom**2 + molecular volume = 100.158 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 547.7s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 547.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0967962654 1.16D-05 5.04D-06 547.7 + 2 -595.0967962658 9.61D-07 8.85D-07 547.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0967962658 + (electrostatic) solvation energy = 595.0967962658 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.096796265797 + One-electron energy = -910.236249532754 + Two-electron energy = 274.308059584790 + Nuclear repulsion energy = 34.756008328762 + COSMO energy = 6.075385353405 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3555 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3447 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1105 + 20 0.0194 + 21 0.0377 + 22 0.2964 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9176 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193408D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462687D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782002D-01 + MO Center= -5.7D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599392 1 C s 2 0.246202 1 C s + 21 0.227313 4 H s 1 -0.205764 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984461D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500833 1 C s 5 0.341509 1 C pz + 9 0.290479 1 C pz 3 -0.236409 1 C px + 21 -0.217657 4 H s 22 -0.213907 4 H s + 7 -0.198152 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684260D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493767 6 Cl py 32 0.467980 6 Cl py + 37 -0.299040 6 Cl pz 33 -0.283422 6 Cl pz + 28 -0.223949 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684079D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402652 6 Cl px 37 -0.385820 6 Cl pz + 31 0.381697 6 Cl px 33 -0.365747 6 Cl pz + 27 -0.182651 6 Cl px 29 0.175018 6 Cl pz + 36 -0.168918 6 Cl py 32 -0.160122 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684057D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413627 6 Cl px 31 0.392107 6 Cl px + 37 0.318190 6 Cl pz 33 0.301634 6 Cl pz + 36 0.259194 6 Cl py 32 0.245717 6 Cl py + 27 -0.187632 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.446559D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.487230 5 H s 7 -0.268589 1 C px + 9 -0.250528 1 C pz 20 -0.192754 3 H s + 23 0.190452 5 H s 3 -0.187648 1 C px + 5 -0.175471 1 C pz 8 -0.169738 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022998D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514844 2 F py 13 0.397516 2 F py + 18 0.368917 2 F pz 14 0.284845 2 F pz + 16 0.155926 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022914D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485688 2 F pz 14 0.375010 2 F pz + 16 -0.364927 2 F px 12 -0.281768 2 F px + 17 -0.237503 2 F py 13 -0.183381 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022912D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517675 2 F px 12 0.399708 2 F px + 17 -0.322495 2 F py 13 -0.249006 2 F py + 18 0.231260 2 F pz 14 0.178561 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.104994D-01 + MO Center= -8.8D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657566 3 H s 24 0.321191 5 H s + 19 0.304446 3 H s 6 -0.175791 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.936079D-02 + MO Center= -8.9D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551054 5 H s 7 0.372152 1 C px + 9 0.303429 1 C pz 8 0.290889 1 C py + 20 -0.262519 3 H s 3 0.259292 1 C px + 5 0.206395 1 C pz 4 0.197498 1 C py + 23 0.173582 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.769939D-02 + MO Center= -3.2D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603991 1 C py 4 0.361951 1 C py + 7 -0.331527 1 C px 3 -0.204118 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.964265D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894506 4 H s 6 -1.212299 1 C s + 9 0.824543 1 C pz 7 -0.614313 1 C px + 5 0.230923 1 C pz 3 -0.179239 1 C px + 8 -0.159988 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299736D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861672 6 Cl s 34 -1.716971 6 Cl s + 26 -0.444431 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657893D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993433 6 Cl py 36 -0.922485 6 Cl py + 33 -0.599659 6 Cl pz 37 0.556833 6 Cl pz + 31 -0.437735 6 Cl px 35 0.406475 6 Cl px + 28 -0.288344 6 Cl py 29 0.174051 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666999D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914461 6 Cl px 35 -0.849531 6 Cl px + 33 -0.843532 6 Cl pz 37 0.783636 6 Cl pz + 27 -0.265384 6 Cl px 29 0.244800 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667129D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740133 6 Cl py 31 0.726781 6 Cl px + 33 0.695121 6 Cl pz 36 -0.687585 6 Cl py + 35 -0.675181 6 Cl px 37 -0.645769 6 Cl pz + 28 -0.214793 6 Cl py 27 -0.210918 6 Cl px + 29 -0.201730 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175974D-01 + MO Center= -4.3D-01, 3.8D-01, -4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073955 1 C pz 7 -0.802500 1 C px + 5 -0.696860 1 C pz 21 0.539340 4 H s + 3 0.524565 1 C px 6 -0.338078 1 C s + 22 0.270198 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228369D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847675 1 C py 8 -0.714267 1 C py + 19 0.681044 3 H s 20 -0.469616 3 H s + 5 0.205388 1 C pz 7 -0.205317 1 C px + 21 0.188360 4 H s + + + center of mass + -------------- + x = 1.93624744 y = 0.20838821 z = 3.24718555 + + moments of inertia (a.u.) + ------------------ + 5184.566596617044 12.454913400370 -241.436891237225 + 12.454913400370 679.817203064566 -661.917314786276 + -241.436891237225 -661.917314786276 4790.253052607568 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.628567 0.000000 62.819374 + 1 0 1 0 -1.845272 0.000000 6.913096 + 1 0 0 1 -9.897049 0.000000 104.455785 + + 2 2 0 0 -34.741150 0.000000 202.037127 + 2 1 1 0 -13.474002 0.000000 1.962369 + 2 1 0 1 -25.112897 0.000000 331.603117 + 2 0 2 0 -206.940361 0.000000 2235.615402 + 2 0 1 1 -52.868794 0.000000 327.747297 + 2 0 0 2 -70.814466 0.000000 618.196574 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.579493 0.757415 -1.266727 0.045530 -0.009447 0.039741 + 2 F 2.698558 12.549881 6.476784 0.000025 0.000067 0.000062 + 3 H 0.621591 4.691204 1.470666 0.003819 0.016941 0.007832 + 4 H 0.652533 1.067073 -2.933089 0.002481 0.005565 -0.006669 + 5 H -3.996253 -0.347278 -3.859478 -0.051873 -0.013026 -0.041044 + 6 Cl 2.631261 -6.823019 3.475705 0.000018 -0.000100 0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09679626579657 + neb: sum0a,sum0b,sum0,sum0_old= 0.20884579607414477 0.20893184429794881 0.20893184429794881 0.20884579607414477 8 F 1.9531250000000004E-004 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.20884579607414477 0.20893184429794881 0.20884579607414477 + neb: ||,= 4.5699649459721763E-002 0.20884579607414477 + neb: taking fixed point step, running internal beads + neb: running bead 2 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.47779248 1.02156857 -0.72559134 2.000 + 2 -0.01100328 4.41300922 1.56370144 1.720 + 3 0.25473370 2.12706989 0.57659224 1.300 + 4 0.50365225 0.98692105 -2.34778485 1.300 + 5 -2.27006739 0.77904177 -0.25999660 1.300 + 6 0.66756732 -1.53411663 0.74030009 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 0 ) 0 + 2 ( 24, 0 ) 0 + 3 ( 5, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 24, 0 ) 0 + number of -cosmo- surface points = 98 + molecular surface = 90.162 angstrom**2 + molecular volume = 55.816 angstrom**3 + G(cav/disp) = 1.311 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 548.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 548.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5268114390 6.92D-05 1.69D-05 548.5 + 2 -595.5268114427 1.16D-06 8.97D-07 548.7 + 3 -595.5268114381 2.02D-07 1.50D-07 548.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5268114381 + (electrostatic) solvation energy = 595.5268114381 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.526811438138 + One-electron energy = -1044.162853105916 + Two-electron energy = 339.945527151122 + Nuclear repulsion energy = 101.761770933647 + COSMO energy = 6.928743583010 + + Time for solution = 0.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0520 + 2 -25.8301 + 3 -11.1078 + 4 -10.4536 + 5 -7.9181 + 6 -7.9131 + 7 -7.9130 + 8 -1.2808 + 9 -1.1579 + 10 -0.8700 + 11 -0.6533 + 12 -0.6177 + 13 -0.5006 + 14 -0.4243 + 15 -0.4151 + 16 -0.3706 + 17 -0.3678 + 18 -0.2901 + 19 0.2863 + 20 0.3339 + 21 0.3848 + 22 0.5074 + 23 0.7644 + 24 0.8285 + 25 0.8356 + 26 0.8896 + 27 0.9410 + 28 1.0244 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.280822D+00 + MO Center= -2.3D-03, 2.2D+00, 7.8D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792396 2 F s 10 -0.245581 2 F s + 11 0.224642 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.157932D+00 + MO Center= 1.2D-01, -2.2D-01, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.458843 6 Cl s 6 0.415897 1 C s + 26 -0.365412 6 Cl s 34 0.300272 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.699972D-01 + MO Center= -5.1D-03, 3.5D-02, -2.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573698 1 C s 34 -0.459273 6 Cl s + 30 -0.358283 6 Cl s 26 0.291525 6 Cl s + 1 -0.169787 1 C s 2 0.159654 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.533186D-01 + MO Center= -1.9D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.269639 1 C px 5 -0.248788 1 C pz + 21 0.226323 4 H s 7 0.224367 1 C px + 9 -0.213023 1 C pz 23 -0.187968 5 H s + + Vector 12 Occ=2.000000D+00 E=-6.176824D-01 + MO Center= -1.5D-01, 6.3D-01, -1.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.207370 3 H s 5 0.206264 1 C pz + 3 0.202315 1 C px 4 0.185204 1 C py + 9 0.176017 1 C pz 7 0.174244 1 C px + 8 0.155722 1 C py 17 -0.153489 2 F py + 15 -0.152303 2 F s + + Vector 13 Occ=2.000000D+00 E=-5.006376D-01 + MO Center= 1.2D-01, -1.7D-01, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.408993 6 Cl py 36 0.260991 6 Cl py + 34 -0.216685 6 Cl s 33 -0.214782 6 Cl pz + 4 -0.210750 1 C py 8 -0.191484 1 C py + 28 -0.190121 6 Cl py 31 -0.154602 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-4.242942D-01 + MO Center= 2.6D-01, -1.5D-01, 4.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.445698 6 Cl pz 37 0.410770 6 Cl pz + 32 0.250219 6 Cl py 36 0.247060 6 Cl py + 17 0.214257 2 F py 29 -0.206162 6 Cl pz + 13 0.180140 2 F py + + Vector 15 Occ=2.000000D+00 E=-4.150896D-01 + MO Center= 2.5D-01, -6.0D-01, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.512758 6 Cl px 35 0.487019 6 Cl px + 27 -0.237022 6 Cl px 33 -0.233079 6 Cl pz + 37 -0.224292 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.705845D-01 + MO Center= -6.0D-03, 2.3D+00, 8.1D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.427256 2 F pz 16 0.391019 2 F px + 14 -0.338640 2 F pz 12 0.310453 2 F px + 17 0.268914 2 F py 13 0.214090 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.678156D-01 + MO Center= -1.8D-03, 2.3D+00, 8.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.491075 2 F px 12 0.393101 2 F px + 18 0.349102 2 F pz 20 0.277829 3 H s + 14 0.273003 2 F pz 6 -0.169779 1 C s + 17 -0.160206 2 F py + + Vector 18 Occ=2.000000D+00 E=-2.900780D-01 + MO Center= 3.2D-03, 1.4D+00, 4.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.447155 2 F py 6 0.360384 1 C s + 13 0.349974 2 F py 18 0.271912 2 F pz + 36 -0.247247 6 Cl py 9 0.244645 1 C pz + 32 -0.224982 6 Cl py 4 0.218906 1 C py + 8 0.213864 1 C py 14 0.212654 2 F pz + + Vector 19 Occ=0.000000D+00 E= 2.863069D-01 + MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.837216 1 C s 34 -1.077700 6 Cl s + 8 -1.044609 1 C py 36 -0.976547 6 Cl py + 37 0.608258 6 Cl pz 24 -0.512285 5 H s + 35 0.463215 6 Cl px 22 -0.421792 4 H s + 9 0.391982 1 C pz 4 -0.282589 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.339026D-01 + MO Center= -4.1D-01, 4.6D-01, -6.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.783477 1 C s 24 -1.342334 5 H s + 22 -1.303601 4 H s 9 -0.617447 1 C pz + 7 -0.500763 1 C px 8 0.265275 1 C py + 36 0.264966 6 Cl py 30 0.259041 6 Cl s + 20 -0.171292 3 H s 5 -0.150817 1 C pz + + Vector 21 Occ=0.000000D+00 E= 3.847681D-01 + MO Center= -4.9D-01, 4.0D-01, -7.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.969743 4 H s 24 -1.941129 5 H s + 7 -1.489559 1 C px 9 1.205011 1 C pz + 3 -0.207526 1 C px 20 -0.185648 3 H s + 5 0.159871 1 C pz + + Vector 22 Occ=0.000000D+00 E= 5.073822D-01 + MO Center= 1.9D-01, 7.7D-01, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.712737 3 H s 6 -1.624839 1 C s + 9 -1.203800 1 C pz 8 -0.831733 1 C py + 7 -0.782007 1 C px 34 0.593279 6 Cl s + 15 -0.554565 2 F s 30 -0.500625 6 Cl s + 24 -0.410085 5 H s 17 0.333246 2 F py + + Vector 23 Occ=0.000000D+00 E= 7.643931D-01 + MO Center= 4.7D-01, -1.2D+00, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.465200 6 Cl s 30 1.362984 6 Cl s + 32 -0.753009 6 Cl py 36 0.562873 6 Cl py + 20 0.424131 3 H s 8 -0.399981 1 C py + 6 -0.368835 1 C s 26 -0.303789 6 Cl s + 31 0.233707 6 Cl px 33 0.224364 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.285188D-01 + MO Center= 2.6D-01, -8.3D-01, 2.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.016290 6 Cl pz 33 0.964103 6 Cl pz + 35 -0.675250 6 Cl px 31 0.631619 6 Cl px + 34 0.445765 6 Cl s 32 0.318105 6 Cl py + 29 -0.273772 6 Cl pz 30 -0.262769 6 Cl s + 6 -0.221848 1 C s 9 -0.206984 1 C pz + + Vector 25 Occ=0.000000D+00 E= 8.356369D-01 + MO Center= 3.8D-01, -8.4D-01, 4.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.025176 6 Cl px 31 1.007226 6 Cl px + 37 0.734483 6 Cl pz 33 -0.706174 6 Cl pz + 27 -0.286078 6 Cl px 24 -0.254173 5 H s + 22 0.246957 4 H s 29 0.200157 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.895527D-01 + MO Center= -3.0D-01, 6.9D-02, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.429713 6 Cl s 30 -1.048653 6 Cl s + 36 0.802203 6 Cl py 8 0.672589 1 C py + 20 -0.561665 3 H s 9 0.543570 1 C pz + 37 -0.541851 6 Cl pz 35 -0.530584 6 Cl px + 7 0.520058 1 C px 32 -0.472010 6 Cl py + + Vector 27 Occ=0.000000D+00 E= 9.409999D-01 + MO Center= 3.0D-01, 2.2D-01, 2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.523507 6 Cl s 20 1.446508 3 H s + 36 -1.344398 6 Cl py 30 0.974742 6 Cl s + 7 0.751022 1 C px 32 0.723365 6 Cl py + 3 -0.394386 1 C px 15 -0.379537 2 F s + 19 -0.339435 3 H s 24 0.274709 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.024434D+00 + MO Center= -3.7D-02, 6.7D-01, -3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219477 1 C pz 7 -1.003461 1 C px + 8 -0.935730 1 C py 34 -0.715987 6 Cl s + 5 -0.583146 1 C pz 4 0.577570 1 C py + 21 0.573423 4 H s 22 0.534707 4 H s + 36 -0.506118 6 Cl py 24 -0.450798 5 H s + + + center of mass + -------------- + x = 0.23014683 y = 0.67220831 z = 0.64995822 + + moments of inertia (a.u.) + ------------------ + 488.538810744383 54.000808626758 -10.346012827320 + 54.000808626758 68.935785052672 -51.045809259371 + -10.346012827320 -51.045809259371 459.974560118120 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.98 1.99 0.38 1.75 1.26 1.61 + 2 F 9 9.80 1.98 0.42 2.48 1.56 3.35 + 3 H 1 0.54 0.46 0.08 + 4 H 1 0.76 0.50 0.25 + 5 H 1 0.75 0.51 0.23 + 6 Cl 17 17.18 2.00 1.96 5.91 1.10 3.07 0.86 2.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -0.352602 0.000000 6.871179 + 1 0 1 0 -2.564012 0.000000 23.659544 + 1 0 0 1 -1.621055 0.000000 20.273677 + + 2 2 0 0 -19.371664 0.000000 14.418548 + 2 1 1 0 0.683847 0.000000 -21.505325 + 2 1 0 1 -0.799837 0.000000 9.881262 + 2 0 2 0 -36.912641 0.000000 227.648548 + 2 0 1 1 -4.955619 0.000000 37.058024 + 2 0 0 2 -21.755228 0.000000 40.394259 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.477792 1.021569 -0.725591 -0.003174 0.027082 0.045986 + 2 F -0.011003 4.413009 1.563701 -0.005172 -0.075885 -0.050003 + 3 H 0.254734 2.127070 0.576592 -0.016464 -0.093234 -0.021053 + 4 H 0.503652 0.986921 -2.347785 0.001007 -0.017185 0.074333 + 5 H -2.270067 0.779042 -0.259997 0.091417 -0.017260 0.023953 + 6 Cl 0.667567 -1.534117 0.740300 -0.067613 0.176481 -0.073217 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -595.52681143813777 + neb: running bead 3 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.59989739 1.01580773 -1.16344444 2.000 + 2 0.48085298 4.75901025 2.77264435 1.720 + 3 -0.16656304 2.64861329 -0.09782083 1.300 + 4 0.81900653 0.93730827 -2.55180993 1.300 + 5 -2.29115574 0.70042760 -0.15557951 1.300 + 6 0.77290443 -1.83550267 1.22721190 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 22, 0 ) 0 + 2 ( 28, 0 ) 0 + 3 ( 8, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 13, 0 ) 0 + 6 ( 26, 0 ) 0 + number of -cosmo- surface points = 109 + molecular surface = 105.727 angstrom**2 + molecular volume = 65.218 angstrom**3 + G(cav/disp) = 1.389 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 549.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 549.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5890072102 2.05D-05 5.22D-06 549.1 + 2 -595.5890072203 3.75D-07 2.34D-07 549.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5890072203 + (electrostatic) solvation energy = 595.5890072203 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.589007220261 + One-electron energy = -1010.092721898297 + Two-electron energy = 322.974760015274 + Nuclear repulsion energy = 84.646708432643 + COSMO energy = 6.882246230119 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0592 + 2 -25.8082 + 3 -11.2332 + 4 -10.4506 + 5 -7.9141 + 6 -7.9116 + 7 -7.9114 + 8 -1.2349 + 9 -1.0662 + 10 -0.9320 + 11 -0.6829 + 12 -0.5597 + 13 -0.4458 + 14 -0.4261 + 15 -0.4169 + 16 -0.3455 + 17 -0.3449 + 18 -0.3284 + 19 0.1222 + 20 0.2545 + 21 0.3813 + 22 0.4257 + 23 0.7299 + 24 0.8096 + 25 0.8404 + 26 0.8794 + 27 0.9270 + 28 1.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.234919D+00 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.828502 2 F s 10 -0.253186 2 F s + 11 0.229356 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.066223D+00 + MO Center= 1.6D-01, -4.3D-01, 2.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.472517 6 Cl s 34 0.396991 6 Cl s + 26 -0.379576 6 Cl s 6 0.358614 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.319857D-01 + MO Center= -6.1D-02, 1.4D-01, -1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540646 1 C s 34 -0.366200 6 Cl s + 30 -0.330579 6 Cl s 26 0.275132 6 Cl s + 2 0.182592 1 C s 1 -0.176137 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.828692D-01 + MO Center= -2.6D-01, 4.7D-01, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.309202 1 C px 7 0.277635 1 C px + 5 -0.254503 1 C pz 21 0.235272 4 H s + 9 -0.230999 1 C pz 23 -0.203508 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.596843D-01 + MO Center= -2.1D-01, 5.5D-01, -2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316224 1 C py 8 0.273593 1 C py + 19 0.236985 3 H s 20 0.178420 3 H s + 5 0.172592 1 C pz + + Vector 13 Occ=2.000000D+00 E=-4.458071D-01 + MO Center= 2.3D-01, -6.6D-01, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.465887 6 Cl py 36 0.416331 6 Cl py + 28 -0.220166 6 Cl py 33 -0.207373 6 Cl pz + 37 -0.176747 6 Cl pz 9 0.163334 1 C pz + + Vector 14 Occ=2.000000D+00 E=-4.261101D-01 + MO Center= 4.0D-01, -9.3D-01, 6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.394752 6 Cl pz 31 0.389591 6 Cl px + 37 -0.370636 6 Cl pz 35 0.368319 6 Cl px + 29 0.184107 6 Cl pz 32 -0.184032 6 Cl py + 27 -0.181775 6 Cl px 36 -0.174991 6 Cl py + + Vector 15 Occ=2.000000D+00 E=-4.169289D-01 + MO Center= 3.1D-01, -7.1D-01, 5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.415040 6 Cl px 35 0.392135 6 Cl px + 33 0.306866 6 Cl pz 37 0.285723 6 Cl pz + 32 0.203891 6 Cl py 27 -0.193509 6 Cl px + 36 0.194132 6 Cl py + + Vector 16 Occ=2.000000D+00 E=-3.454500D-01 + MO Center= 2.5D-01, 2.5D+00, 1.5D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618789 2 F px 12 0.490082 2 F px + 18 -0.169216 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.449369D-01 + MO Center= 2.6D-01, 2.5D+00, 1.5D+00, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.534581 2 F py 13 0.423046 2 F py + 18 -0.326612 2 F pz 14 -0.259318 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.283655D-01 + MO Center= 2.1D-01, 2.3D+00, 1.3D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.487396 2 F pz 14 0.394127 2 F pz + 17 0.327763 2 F py 20 -0.322823 3 H s + 6 0.283481 1 C s 13 0.266330 2 F py + 8 0.209069 1 C py + + Vector 19 Occ=0.000000D+00 E= 1.221980D-01 + MO Center= -1.5D-01, 1.9D-01, -3.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.563088 1 C pz 8 -0.510090 1 C py + 36 -0.449921 6 Cl py 7 0.408274 1 C px + 37 0.363381 6 Cl pz 6 0.318906 1 C s + 34 -0.313049 6 Cl s 4 -0.240389 1 C py + 5 0.235851 1 C pz 32 -0.219741 6 Cl py + + Vector 20 Occ=0.000000D+00 E= 2.544992D-01 + MO Center= -4.2D-01, 3.9D-01, -6.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.739999 1 C s 24 -1.187802 5 H s + 22 -1.119268 4 H s 8 -0.330921 1 C py + 9 -0.170212 1 C pz 7 -0.153337 1 C px + + Vector 21 Occ=0.000000D+00 E= 3.812658D-01 + MO Center= -3.7D-01, 3.6D-01, -8.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.009781 4 H s 24 -1.934149 5 H s + 7 -1.489699 1 C px 9 1.171693 1 C pz + 3 -0.250509 1 C px 5 0.182822 1 C pz + + Vector 22 Occ=0.000000D+00 E= 4.257433D-01 + MO Center= -1.1D-01, 1.3D+00, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.047243 3 H s 6 -1.463713 1 C s + 8 -0.952929 1 C py 9 -0.641821 1 C pz + 7 -0.270582 1 C px 15 -0.225762 2 F s + 18 0.225198 2 F pz 30 -0.224811 6 Cl s + 4 -0.218731 1 C py 34 0.176695 6 Cl s + + Vector 23 Occ=0.000000D+00 E= 7.299257D-01 + MO Center= 5.6D-01, -1.2D+00, 8.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662724 6 Cl s 34 -1.599645 6 Cl s + 32 -0.391204 6 Cl py 26 -0.382648 6 Cl s + 36 0.306606 6 Cl py 20 0.278060 3 H s + 33 0.246034 6 Cl pz 31 0.209266 6 Cl px + 6 -0.207271 1 C s 37 -0.190489 6 Cl pz + + Vector 24 Occ=0.000000D+00 E= 8.095686D-01 + MO Center= 2.5D-01, -6.1D-01, 3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.762417 6 Cl pz 37 -0.697384 6 Cl pz + 32 0.643306 6 Cl py 36 -0.573430 6 Cl py + 31 0.424827 6 Cl px 35 -0.379022 6 Cl px + 19 0.248360 3 H s 5 0.232870 1 C pz + 9 -0.228291 1 C pz 4 0.221762 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.403530D-01 + MO Center= 4.2D-01, -9.6D-01, 6.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007979 6 Cl px 35 -0.980632 6 Cl px + 37 0.704175 6 Cl pz 33 -0.687900 6 Cl pz + 24 -0.331159 5 H s 27 -0.287686 6 Cl px + 22 0.202594 4 H s 29 0.196309 6 Cl pz + 36 -0.195356 6 Cl py 32 0.169751 6 Cl py + + Vector 26 Occ=0.000000D+00 E= 8.793509D-01 + MO Center= 1.2D-01, -3.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.170864 6 Cl py 34 0.998563 6 Cl s + 32 -0.885257 6 Cl py 9 -0.701142 1 C pz + 30 -0.703097 6 Cl s 35 -0.519404 6 Cl px + 8 0.503249 1 C py 37 -0.451349 6 Cl pz + 5 0.431277 1 C pz 31 0.383700 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.270170D-01 + MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.069120 1 C py 37 -0.753314 6 Cl pz + 34 0.707858 6 Cl s 4 -0.552257 1 C py + 33 0.522452 6 Cl pz 35 -0.519311 6 Cl px + 30 -0.506402 6 Cl s 19 -0.455745 3 H s + 7 0.417044 1 C px 22 -0.368114 4 H s + + Vector 28 Occ=0.000000D+00 E= 1.048813D+00 + MO Center= -3.3D-01, 4.9D-01, -5.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.753961 1 C py 4 -0.685020 1 C py + 7 -0.592548 1 C px 3 0.530106 1 C px + 6 0.519728 1 C s 5 0.452220 1 C pz + 32 0.415806 6 Cl py 36 -0.372356 6 Cl py + 30 0.310228 6 Cl s 33 -0.305969 6 Cl pz + + + center of mass + -------------- + x = 0.39588963 y = 0.61947088 z = 1.14220427 + + moments of inertia (a.u.) + ------------------ + 673.997792298360 31.653839521827 -33.945919739151 + 31.653839521827 156.331323955750 -106.136838739386 + -33.945919739151 -106.136838739386 567.231853613511 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.73 1.99 0.39 1.50 1.19 1.66 + 2 F 9 9.85 1.98 0.42 2.47 1.58 3.40 + 3 H 1 0.69 0.45 0.24 + 4 H 1 0.64 0.46 0.18 + 5 H 1 0.62 0.45 0.17 + 6 Cl 17 17.47 2.00 1.96 5.91 1.09 2.96 0.92 2.64 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -1.073825 0.000000 12.228956 + 1 0 1 0 -2.578919 0.000000 22.008742 + 1 0 0 1 -3.501801 0.000000 36.030525 + + 2 2 0 0 -19.449486 0.000000 20.343628 + 2 1 1 0 -1.570031 0.000000 -8.456471 + 2 1 0 1 -2.660341 0.000000 30.594391 + 2 0 2 0 -41.110048 0.000000 275.683288 + 2 0 1 1 -11.171741 0.000000 70.611114 + 2 0 0 2 -26.671036 0.000000 109.457970 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.599897 1.015808 -1.163444 -0.031311 -0.014120 -0.072366 + 2 F 0.480853 4.759010 2.772644 0.001805 0.001471 0.007940 + 3 H -0.166563 2.648613 -0.097821 -0.025148 -0.023441 -0.028538 + 4 H 0.819007 0.937308 -2.551810 0.020917 0.020960 0.041925 + 5 H -2.291156 0.700428 -0.155580 0.046695 0.017706 0.051403 + 6 Cl 0.772904 -1.835503 1.227212 -0.012958 -0.002576 -0.000363 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -595.58900722026146 + neb: running bead 4 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.58782464 1.00058200 -1.09741255 2.000 + 2 1.08464358 6.07368453 3.34420265 1.720 + 3 -0.26409230 2.74896670 0.09213946 1.300 + 4 0.76633791 0.96271309 -2.66808040 1.300 + 5 -2.63782729 0.67839592 -0.76617329 1.300 + 6 0.98443338 -2.63490173 1.48923441 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 23, 0 ) 0 + 2 ( 31, 0 ) 0 + 3 ( 15, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 16, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 125 + molecular surface = 117.144 angstrom**2 + molecular volume = 71.461 angstrom**3 + G(cav/disp) = 1.446 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 549.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 549.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5802958609 2.04D-05 7.87D-06 549.5 + 2 -595.5802958590 4.25D-07 2.13D-07 549.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5802958590 + (electrostatic) solvation energy = 595.5802958590 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.580295859041 + One-electron energy = -978.586613625165 + Two-electron energy = 307.373144562637 + Nuclear repulsion energy = 69.301579725154 + COSMO energy = 6.331593478333 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0509 + 2 -25.7713 + 3 -11.3147 + 4 -10.4387 + 5 -7.9019 + 6 -7.9004 + 7 -7.9003 + 8 -1.2085 + 9 -1.0162 + 10 -0.9564 + 11 -0.6695 + 12 -0.5885 + 13 -0.4220 + 14 -0.4159 + 15 -0.4151 + 16 -0.3188 + 17 -0.3187 + 18 -0.3125 + 19 0.0383 + 20 0.2503 + 21 0.3099 + 22 0.3384 + 23 0.7149 + 24 0.7936 + 25 0.8142 + 26 0.8761 + 27 0.9351 + 28 0.9992 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.208457D+00 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840039 2 F s 10 -0.254252 2 F s + 11 0.226370 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.016223D+00 + MO Center= 3.0D-01, -8.7D-01, 4.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.498621 6 Cl s 34 0.452376 6 Cl s + 26 -0.402998 6 Cl s 6 0.309199 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.563906D-01 + MO Center= -1.3D-01, 1.5D-01, -2.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548228 1 C s 34 -0.299565 6 Cl s + 30 -0.286847 6 Cl s 26 0.240128 6 Cl s + 2 0.202986 1 C s 1 -0.184344 1 C s + + Vector 11 Occ=2.000000D+00 E=-6.694815D-01 + MO Center= -3.2D-01, 5.0D-01, -7.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.346114 1 C px 7 0.283097 1 C px + 21 0.238732 4 H s 5 -0.231175 1 C pz + 23 -0.203419 5 H s 9 -0.187702 1 C pz + + Vector 12 Occ=2.000000D+00 E=-5.884530D-01 + MO Center= -3.4D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.295043 1 C py 19 0.253458 3 H s + 8 0.243187 1 C py 5 0.240683 1 C pz + 20 0.199905 3 H s 9 0.193976 1 C pz + 3 0.164025 1 C px 23 -0.150677 5 H s + + Vector 13 Occ=2.000000D+00 E=-4.219672D-01 + MO Center= 3.9D-01, -1.1D+00, 5.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.442033 6 Cl py 36 0.428876 6 Cl py + 33 -0.217720 6 Cl pz 28 -0.210280 6 Cl py + 37 -0.211190 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.158771D-01 + MO Center= 5.2D-01, -1.4D+00, 7.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.477828 6 Cl px 35 0.456431 6 Cl px + 33 -0.330090 6 Cl pz 37 -0.315042 6 Cl pz + 27 -0.223871 6 Cl px 29 0.154656 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-4.150734D-01 + MO Center= 5.1D-01, -1.4D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.397218 6 Cl pz 37 0.379734 6 Cl pz + 32 0.303513 6 Cl py 31 0.292165 6 Cl px + 36 0.288321 6 Cl py 35 0.279369 6 Cl px + 29 -0.186315 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.187849D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.618798 2 F px 12 0.483496 2 F px + 18 -0.150478 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.187170D-01 + MO Center= 5.7D-01, 3.2D+00, 1.8D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.461135 2 F py 18 -0.456416 2 F pz + 13 0.360339 2 F py 14 -0.356609 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.125101D-01 + MO Center= 5.6D-01, 3.2D+00, 1.7D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.432096 2 F py 18 0.429184 2 F pz + 13 0.335643 2 F py 14 0.333215 2 F pz + 20 -0.238764 3 H s 16 0.192297 2 F px + 6 0.175919 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.826178D-02 + MO Center= -1.2D-01, 1.2D-01, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.496490 1 C py 9 -0.416971 1 C pz + 6 -0.324042 1 C s 36 0.305175 6 Cl py + 4 0.284920 1 C py 7 -0.269996 1 C px + 5 -0.237543 1 C pz 32 0.211055 6 Cl py + 37 -0.210008 6 Cl pz 3 -0.153517 1 C px + + Vector 20 Occ=0.000000D+00 E= 2.502865D-01 + MO Center= -5.5D-01, 4.6D-01, -8.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.729478 1 C s 24 -1.212292 5 H s + 22 -1.122410 4 H s 9 -0.393830 1 C pz + 7 -0.275994 1 C px 20 -0.201878 3 H s + + Vector 21 Occ=0.000000D+00 E= 3.099300D-01 + MO Center= -1.7D-01, 1.3D+00, -1.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.768897 3 H s 6 -0.946489 1 C s + 8 -0.876403 1 C py 9 -0.534408 1 C pz + 7 -0.374921 1 C px 24 -0.296540 5 H s + 4 -0.236142 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.384082D-01 + MO Center= -4.3D-01, 4.4D-01, -1.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.686553 4 H s 24 -1.526289 5 H s + 7 -1.305268 1 C px 9 0.867272 1 C pz + 20 -0.276347 3 H s 3 -0.274071 1 C px + 5 0.179740 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.148590D-01 + MO Center= 5.7D-01, -1.6D+00, 8.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755516 6 Cl s 34 -1.641851 6 Cl s + 26 -0.412285 6 Cl s 32 -0.251548 6 Cl py + 36 0.218108 6 Cl py 4 -0.169937 1 C py + + Vector 24 Occ=0.000000D+00 E= 7.936492D-01 + MO Center= 2.2D-01, -7.4D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.755155 6 Cl pz 37 -0.680606 6 Cl pz + 32 0.521206 6 Cl py 36 -0.461691 6 Cl py + 9 -0.405948 1 C pz 31 0.372376 6 Cl px + 5 0.338714 1 C pz 35 -0.335654 6 Cl px + 8 -0.319555 1 C py 19 0.279993 3 H s + + Vector 25 Occ=0.000000D+00 E= 8.141996D-01 + MO Center= 4.4D-01, -1.1D+00, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.003409 6 Cl px 35 -0.921321 6 Cl px + 33 -0.567515 6 Cl pz 37 0.526901 6 Cl pz + 7 -0.476258 1 C px 27 -0.291072 6 Cl px + 9 0.287340 1 C pz 21 0.208464 4 H s + 24 -0.195081 5 H s 3 0.189823 1 C px + + Vector 26 Occ=0.000000D+00 E= 8.760566D-01 + MO Center= 1.9D-01, -7.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.076500 6 Cl py 32 1.017364 6 Cl py + 9 0.469012 1 C pz 34 -0.402497 6 Cl s + 21 0.378771 4 H s 23 0.351575 5 H s + 30 0.340854 6 Cl s 28 -0.288043 6 Cl py + 35 0.265671 6 Cl px 5 -0.249490 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.350745D-01 + MO Center= 2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.745050 6 Cl pz 8 0.714190 1 C py + 33 0.692293 6 Cl pz 9 0.528038 1 C pz + 35 -0.503855 6 Cl px 5 -0.472718 1 C pz + 31 0.465256 6 Cl px 7 0.442002 1 C px + 19 -0.408439 3 H s 3 -0.358051 1 C px + + Vector 28 Occ=0.000000D+00 E= 9.991594D-01 + MO Center= -2.4D-01, 5.2D-01, -5.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.938275 1 C py 4 -0.785255 1 C py + 9 -0.652931 1 C pz 5 0.557410 1 C pz + 7 0.434052 1 C px 21 -0.336416 4 H s + 32 0.329386 6 Cl py 6 0.321425 1 C s + 19 -0.298837 3 H s 24 0.255593 5 H s + + + center of mass + -------------- + x = 0.66421693 y = 0.57518191 z = 1.43604952 + + moments of inertia (a.u.) + ------------------ + 1111.803827367468 0.755068064743 -62.064455653368 + 0.755068064743 207.600726038071 -175.651714315662 + -62.064455653368 -175.651714315662 979.448922209198 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.41 1.99 0.41 1.39 1.16 1.46 + 2 F 9 9.95 1.98 0.41 2.48 1.60 3.47 + 3 H 1 0.71 0.44 0.27 + 4 H 1 0.65 0.44 0.20 + 5 H 1 0.65 0.44 0.21 + 6 Cl 17 17.65 2.00 1.96 5.91 1.08 2.92 0.95 2.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.123267 0.000000 20.834630 + 1 0 1 0 -3.278365 0.000000 20.263399 + 1 0 0 1 -4.896963 0.000000 45.488219 + + 2 2 0 0 -20.169030 0.000000 36.751298 + 2 1 1 0 -5.266374 0.000000 9.887289 + 2 1 0 1 -4.547459 0.000000 61.390862 + 2 0 2 0 -58.241816 0.000000 464.983656 + 2 0 1 1 -17.987967 0.000000 106.673536 + 2 0 0 2 -30.600337 0.000000 153.296197 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.587825 1.000582 -1.097413 0.001214 -0.049034 -0.050255 + 2 F 1.084644 6.073685 3.344203 0.004806 0.010247 0.011216 + 3 H -0.264092 2.748967 0.092139 -0.017184 0.028752 -0.001683 + 4 H 0.766338 0.962713 -2.668080 0.024591 0.023370 -0.008004 + 5 H -2.637827 0.678396 -0.766173 -0.026406 0.022260 0.025951 + 6 Cl 0.984433 -2.634902 1.489234 0.012979 -0.035595 0.022776 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -595.58029585904080 + neb: running bead 5 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.55462658 0.95393888 -1.05412109 2.000 + 2 1.04984797 7.51453717 3.51295215 1.720 + 3 -0.03579755 2.94217492 0.39238115 1.300 + 4 0.75067227 0.97636233 -2.68118068 1.300 + 5 -2.67299044 0.37588565 -1.90762724 1.300 + 6 1.01047813 -3.08529529 1.48470547 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 21, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 17, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 17, 0 ) 0 + 6 ( 28, 0 ) 0 + number of -cosmo- surface points = 129 + molecular surface = 127.919 angstrom**2 + molecular volume = 77.184 angstrom**3 + G(cav/disp) = 1.500 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 549.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 549.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.5177541556 2.05D-05 6.57D-06 550.0 + 2 -595.5177541560 1.32D-06 9.63D-07 550.1 + 3 -595.5177541618 3.61D-07 2.76D-07 550.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.5177541618 + (electrostatic) solvation energy = 595.5177541618 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.517754161835 + One-electron energy = -962.793615501398 + Two-electron energy = 299.654718300429 + Nuclear repulsion energy = 61.673334035672 + COSMO energy = 5.947809003461 + + Time for solution = 0.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -104.0450 + 2 -25.7521 + 3 -11.3533 + 4 -10.4325 + 5 -7.8956 + 6 -7.8943 + 7 -7.8943 + 8 -1.1972 + 9 -1.0011 + 10 -0.9377 + 11 -0.6006 + 12 -0.5867 + 13 -0.4125 + 14 -0.4111 + 15 -0.4107 + 16 -0.3064 + 17 -0.3064 + 18 -0.3047 + 19 0.0098 + 20 0.1936 + 21 0.2672 + 22 0.2963 + 23 0.7116 + 24 0.8002 + 25 0.8176 + 26 0.8849 + 27 0.9338 + 28 1.0043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.197235D+00 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842719 2 F s 10 -0.254355 2 F s + 11 0.224789 2 F s + + Vector 9 Occ=2.000000D+00 E=-1.001057D+00 + MO Center= 4.5D-01, -1.4D+00, 6.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.543828 6 Cl s 34 0.508028 6 Cl s + 26 -0.442662 6 Cl s 6 0.200163 1 C s + + Vector 10 Occ=2.000000D+00 E=-9.376558D-01 + MO Center= -1.6D-01, 3.4D-01, -6.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.606309 1 C s 2 0.216689 1 C s + 1 -0.199343 1 C s 34 -0.195765 6 Cl s + 30 -0.184171 6 Cl s 21 0.160891 4 H s + 26 0.155281 6 Cl s + + Vector 11 Occ=2.000000D+00 E=-6.005777D-01 + MO Center= -5.2D-01, 4.1D-01, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.389782 1 C px 7 0.324476 1 C px + 23 -0.226017 5 H s 21 0.198673 4 H s + 24 -0.193554 5 H s 22 0.151806 4 H s + + Vector 12 Occ=2.000000D+00 E=-5.867021D-01 + MO Center= -1.8D-01, 8.3D-01, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328304 1 C pz 9 0.288811 1 C pz + 19 0.229144 3 H s 4 0.217877 1 C py + 20 0.215486 3 H s 8 0.206979 1 C py + + Vector 13 Occ=2.000000D+00 E=-4.124546D-01 + MO Center= 4.3D-01, -1.4D+00, 6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.423697 6 Cl pz 37 0.415858 6 Cl pz + 32 -0.298564 6 Cl py 36 -0.299510 6 Cl py + 29 -0.200685 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-4.110565D-01 + MO Center= 5.3D-01, -1.6D+00, 7.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.561001 6 Cl px 35 0.541145 6 Cl px + 27 -0.263487 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-4.106516D-01 + MO Center= 5.2D-01, -1.6D+00, 7.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.422717 6 Cl py 36 0.411261 6 Cl py + 33 0.369790 6 Cl pz 37 0.353257 6 Cl pz + 28 -0.199471 6 Cl py 29 -0.172864 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.064391D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596893 2 F px 12 0.462371 2 F px + 17 -0.221863 2 F py 13 -0.171911 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.064227D-01 + MO Center= 5.6D-01, 4.0D+00, 1.9D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.532949 2 F pz 14 0.412826 2 F pz + 17 -0.294170 2 F py 16 -0.231818 2 F px + 13 -0.227933 2 F py 12 -0.179594 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.047383D-01 + MO Center= 5.5D-01, 4.0D+00, 1.8D+00, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.535755 2 F py 13 0.413523 2 F py + 18 0.347538 2 F pz 14 0.268157 2 F pz + + Vector 19 Occ=0.000000D+00 E= 9.849565D-03 + MO Center= -1.4D-01, 8.2D-02, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.491226 1 C py 6 -0.416033 1 C s + 9 -0.350685 1 C pz 4 0.304410 1 C py + 36 0.266683 6 Cl py 5 -0.220661 1 C pz + 32 0.204574 6 Cl py 7 -0.169362 1 C px + 37 -0.164017 6 Cl pz + + Vector 20 Occ=0.000000D+00 E= 1.936046D-01 + MO Center= -4.5D-01, 1.0D+00, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.228548 1 C s 20 -1.063191 3 H s + 24 -0.771677 5 H s 8 0.480446 1 C py + 7 -0.280066 1 C px 22 -0.231087 4 H s + 4 0.183010 1 C py + + Vector 21 Occ=0.000000D+00 E= 2.672071D-01 + MO Center= -8.7D-01, 6.1D-01, -6.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.347232 5 H s 20 -0.894348 3 H s + 7 0.748688 1 C px 9 0.623356 1 C pz + 8 0.578746 1 C py 6 -0.397491 1 C s + 3 0.230606 1 C px 5 0.188744 1 C pz + 4 0.183128 1 C py + + Vector 22 Occ=0.000000D+00 E= 2.962820D-01 + MO Center= 3.4D-01, 5.1D-01, -1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.904121 4 H s 6 -1.068765 1 C s + 9 0.820053 1 C pz 7 -0.788999 1 C px + 3 -0.202509 1 C px 5 0.202046 1 C pz + 24 -0.200265 5 H s + + Vector 23 Occ=0.000000D+00 E= 7.116311D-01 + MO Center= 5.8D-01, -1.7D+00, 8.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767631 6 Cl s 34 -1.641767 6 Cl s + 26 -0.417706 6 Cl s 32 -0.197891 6 Cl py + 4 -0.183451 1 C py 36 0.183660 6 Cl py + + Vector 24 Occ=0.000000D+00 E= 8.001658D-01 + MO Center= 2.7D-01, -1.0D+00, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.801267 6 Cl px 35 -0.726617 6 Cl px + 33 -0.649243 6 Cl pz 37 0.590238 6 Cl pz + 7 -0.458416 1 C px 9 0.406056 1 C pz + 3 0.330374 1 C px 21 0.318461 4 H s + 5 -0.275225 1 C pz 27 -0.233449 6 Cl px + + Vector 25 Occ=0.000000D+00 E= 8.175684D-01 + MO Center= 4.6D-01, -1.4D+00, 6.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.725002 6 Cl pz 37 -0.674910 6 Cl pz + 32 0.665881 6 Cl py 31 0.635684 6 Cl px + 36 -0.616766 6 Cl py 35 -0.591793 6 Cl px + 9 -0.224433 1 C pz 29 -0.209970 6 Cl pz + 28 -0.192928 6 Cl py 27 -0.184090 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.848949D-01 + MO Center= 4.0D-01, -1.3D+00, 5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.965462 6 Cl py 36 -0.940393 6 Cl py + 33 -0.528372 6 Cl pz 37 0.511109 6 Cl pz + 31 -0.390481 6 Cl px 35 0.381170 6 Cl px + 28 -0.276945 6 Cl py 30 0.238711 6 Cl s + 34 -0.239014 6 Cl s 4 -0.210920 1 C py + + Vector 27 Occ=0.000000D+00 E= 9.338391D-01 + MO Center= -1.4D-01, -1.3D-01, -2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870048 1 C px 9 -0.845817 1 C pz + 35 -0.552215 6 Cl px 5 0.533279 1 C pz + 3 -0.524205 1 C px 31 0.514146 6 Cl px + 37 0.465862 6 Cl pz 21 -0.458157 4 H s + 33 -0.448841 6 Cl pz 6 0.243945 1 C s + + Vector 28 Occ=0.000000D+00 E= 1.004350D+00 + MO Center= -3.7D-01, 7.3D-01, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.736623 1 C pz 4 0.630130 1 C py + 7 0.611683 1 C px 8 -0.614627 1 C py + 3 -0.516180 1 C px 5 -0.509783 1 C pz + 34 -0.494811 6 Cl s 23 0.416011 5 H s + 30 0.375870 6 Cl s 19 0.313288 3 H s + + + center of mass + -------------- + x = 0.67620297 y = 0.73416025 z = 1.47527361 + + moments of inertia (a.u.) + ------------------ + 1575.026506102702 0.117908531625 -63.817826576988 + 0.117908531625 222.348218310625 -252.352774864510 + -63.817826576988 -252.352774864510 1425.799208684627 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.34 1.99 0.40 1.28 1.21 1.47 + 2 F 9 9.99 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.66 0.33 0.33 + 4 H 1 0.66 0.45 0.21 + 5 H 1 0.65 0.37 0.28 + 6 Cl 17 17.70 2.00 1.96 5.91 1.08 2.91 0.95 2.88 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -2.169297 0.000000 21.340885 + 1 0 1 0 -4.359925 0.000000 25.198871 + 1 0 0 1 -5.443529 0.000000 46.335409 + + 2 2 0 0 -20.576238 0.000000 36.833082 + 2 1 1 0 -5.810943 0.000000 14.450884 + 2 1 0 1 -3.597133 0.000000 65.277249 + 2 0 2 0 -80.044216 0.000000 685.249182 + 2 0 1 1 -23.702880 0.000000 151.497252 + 2 0 0 2 -31.594045 0.000000 166.190213 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.554627 0.953939 -1.054121 0.025197 -0.057270 0.011117 + 2 F 1.049848 7.514537 3.512952 0.001193 0.005495 0.003898 + 3 H -0.035798 2.942175 0.392381 0.024882 0.081435 0.036062 + 4 H 0.750672 0.976362 -2.681181 0.000647 0.016504 -0.023767 + 5 H -2.672990 0.375886 -1.907627 -0.065815 -0.010749 -0.049644 + 6 Cl 1.010478 -3.085295 1.484705 0.013895 -0.035415 0.022333 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -595.51775416183534 + neb: running bead 6 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.64585441 0.91591660 -1.17825915 2.000 + 2 1.59722266 8.65340719 4.16012091 1.720 + 3 0.20436532 3.34967196 0.59444847 1.300 + 4 0.77032788 1.00028167 -2.71700774 1.300 + 5 -3.02395964 -0.03442637 -2.31622974 1.300 + 6 1.54492911 -4.07379669 1.75396491 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 22, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 20, 0 ) 0 + 6 ( 30, 0 ) 0 + number of -cosmo- surface points = 142 + molecular surface = 142.338 angstrom**2 + molecular volume = 85.654 angstrom**3 + G(cav/disp) = 1.572 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 550.5s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 550.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.3738622264 2.05D-05 7.52D-06 550.5 + 2 -595.3738622304 9.74D-07 4.36D-07 550.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.3738622304 + (electrostatic) solvation energy = 595.3738622304 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.373862230369 + One-electron energy = -943.151344211576 + Two-electron energy = 290.300506138893 + Nuclear repulsion energy = 51.541770479813 + COSMO energy = 5.935205362502 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9929 + 2 -25.7450 + 3 -11.3986 + 4 -10.3816 + 5 -7.8446 + 6 -7.8443 + 7 -7.8442 + 8 -1.1927 + 9 -0.9561 + 10 -0.9291 + 11 -0.5823 + 12 -0.5337 + 13 -0.3768 + 14 -0.3752 + 15 -0.3734 + 16 -0.3016 + 17 -0.3016 + 18 -0.3013 + 19 -0.0292 + 20 0.0699 + 21 0.1776 + 22 0.2825 + 23 0.7115 + 24 0.8252 + 25 0.8366 + 26 0.8564 + 27 0.9056 + 28 0.9927 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192688D+00 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843329 2 F s 10 -0.254356 2 F s + 11 0.224311 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.561289D-01 + MO Center= 7.7D-01, -2.0D+00, 8.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.546490 6 Cl s 34 0.545290 6 Cl s + 26 -0.454915 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.290922D-01 + MO Center= -1.3D-01, 3.9D-01, -8.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619673 1 C s 2 0.229661 1 C s + 1 -0.204582 1 C s 21 0.191396 4 H s + + Vector 11 Occ=2.000000D+00 E=-5.823382D-01 + MO Center= -5.8D-01, 3.9D-01, -8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.360079 1 C px 7 0.312568 1 C px + 6 -0.234403 1 C s 21 0.218261 4 H s + 24 -0.193516 5 H s 5 -0.183610 1 C pz + 22 0.172839 4 H s 23 -0.168362 5 H s + + Vector 12 Occ=2.000000D+00 E=-5.337481D-01 + MO Center= -2.9D-01, 8.3D-01, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.304575 1 C pz 5 0.287963 1 C pz + 8 0.244127 1 C py 20 0.245234 3 H s + 4 0.210422 1 C py 19 0.187672 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.768201D-01 + MO Center= 8.2D-01, -2.2D+00, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.511311 6 Cl px 31 0.495701 6 Cl px + 27 -0.236034 6 Cl px 36 0.200120 6 Cl py + 32 0.192281 6 Cl py 37 -0.176511 6 Cl pz + 33 -0.170055 6 Cl pz + + Vector 14 Occ=2.000000D+00 E=-3.752358D-01 + MO Center= 8.1D-01, -2.1D+00, 9.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546201 6 Cl pz 33 0.528979 6 Cl pz + 29 -0.251996 6 Cl pz 35 0.159838 6 Cl px + 31 0.153196 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.733968D-01 + MO Center= 7.8D-01, -2.1D+00, 8.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.528395 6 Cl py 32 0.506312 6 Cl py + 28 -0.241881 6 Cl py 35 -0.210141 6 Cl px + 31 -0.200926 6 Cl px + + Vector 16 Occ=2.000000D+00 E=-3.016178D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.498291 2 F px 12 0.384898 2 F px + 17 -0.312770 2 F py 18 0.281439 2 F pz + 13 -0.241600 2 F py 14 0.217391 2 F pz + + Vector 17 Occ=2.000000D+00 E=-3.016160D-01 + MO Center= 8.5D-01, 4.6D+00, 2.2D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.472691 2 F pz 16 -0.397942 2 F px + 14 0.365124 2 F pz 12 -0.307387 2 F px + 17 -0.208643 2 F py 13 -0.161166 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.013191D-01 + MO Center= 8.4D-01, 4.6D+00, 2.2D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532741 2 F py 13 0.411282 2 F py + 18 0.350162 2 F pz 14 0.270323 2 F pz + + Vector 19 Occ=0.000000D+00 E=-2.921992D-02 + MO Center= -2.9D-01, 4.2D-01, -4.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.412237 1 C py 6 0.407985 1 C s + 9 0.338354 1 C pz 20 -0.306741 3 H s + 4 -0.268018 1 C py 24 -0.234669 5 H s + 5 0.230998 1 C pz 7 0.152128 1 C px + + Vector 20 Occ=0.000000D+00 E= 6.988565D-02 + MO Center= -3.8D-01, 1.0D+00, -3.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.732793 3 H s 6 -0.609640 1 C s + 24 0.466242 5 H s 8 -0.460151 1 C py + 4 -0.251462 1 C py 7 0.248365 1 C px + 19 0.190017 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.775946D-01 + MO Center= -9.6D-01, 4.3D-01, -8.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.033146 5 H s 20 -0.583672 3 H s + 7 0.558513 1 C px 9 0.468429 1 C pz + 8 0.426298 1 C py 6 -0.341539 1 C s + 3 0.250629 1 C px 5 0.200457 1 C pz + 4 0.197828 1 C py 23 0.157312 5 H s + + Vector 22 Occ=0.000000D+00 E= 2.825252D-01 + MO Center= 3.9D-01, 5.3D-01, -1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894913 4 H s 6 -1.185645 1 C s + 7 -0.755583 1 C px 9 0.753737 1 C pz + 3 -0.211664 1 C px 5 0.193407 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.115189D-01 + MO Center= 6.7D-01, -1.8D+00, 7.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.721593 6 Cl s 34 -1.579768 6 Cl s + 26 -0.413092 6 Cl s 4 -0.289600 1 C py + 5 0.184406 1 C pz 8 0.159450 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.252246D-01 + MO Center= 6.1D-01, -1.7D+00, 6.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.796588 6 Cl py 36 -0.703000 6 Cl py + 33 -0.583073 6 Cl pz 37 0.517608 6 Cl pz + 30 -0.499689 6 Cl s 34 0.482331 6 Cl s + 4 -0.417686 1 C py 8 0.288252 1 C py + 7 -0.262433 1 C px 3 0.242184 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.365541D-01 + MO Center= 3.8D-01, -1.2D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.781198 6 Cl px 35 -0.713704 6 Cl px + 9 0.605391 1 C pz 33 -0.564349 6 Cl pz + 37 0.520840 6 Cl pz 7 -0.505660 1 C px + 5 -0.430732 1 C pz 21 0.336283 4 H s + 3 0.305457 1 C px 27 -0.227719 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.563916D-01 + MO Center= 7.8D-01, -2.1D+00, 8.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.725271 6 Cl px 32 0.708160 6 Cl py + 33 0.678475 6 Cl pz 35 -0.675353 6 Cl px + 36 -0.658560 6 Cl py 37 -0.631638 6 Cl pz + 27 -0.210288 6 Cl px 28 -0.205377 6 Cl py + 29 -0.196716 6 Cl pz 9 -0.175064 1 C pz + + Vector 27 Occ=0.000000D+00 E= 9.056174D-01 + MO Center= 2.6D-02, -5.1D-01, 3.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.840243 1 C pz 7 -0.736567 1 C px + 33 0.542959 6 Cl pz 5 -0.539503 1 C pz + 31 -0.530487 6 Cl px 37 -0.521484 6 Cl pz + 35 0.512897 6 Cl px 21 0.447026 4 H s + 3 0.443862 1 C px 6 -0.244684 1 C s + + Vector 28 Occ=0.000000D+00 E= 9.926579D-01 + MO Center= -3.8D-01, 6.4D-01, -4.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.933521 3 H s 24 0.895664 5 H s + 7 0.881989 1 C px 8 0.858243 1 C py + 9 0.643763 1 C pz 4 -0.589266 1 C py + 3 -0.569533 1 C px 19 0.480331 3 H s + 5 -0.447995 1 C pz 23 -0.370247 5 H s + + + center of mass + -------------- + x = 1.08063097 y = 0.54043788 z = 1.76483353 + + moments of inertia (a.u.) + ------------------ + 2256.555887261912 3.318293713833 -103.623736925222 + 3.318293713833 317.584907038066 -354.660479175026 + -103.623736925222 -354.660479175026 2071.426554021908 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.25 1.99 0.41 1.14 1.28 1.43 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.51 + 3 H 1 0.58 0.21 0.37 + 4 H 1 0.65 0.46 0.19 + 5 H 1 0.60 0.26 0.34 + 6 Cl 17 17.93 2.00 1.96 5.91 1.05 2.92 0.99 3.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -3.631033 0.000000 34.714406 + 1 0 1 0 -3.504941 0.000000 18.437148 + 1 0 0 1 -7.056679 0.000000 55.750148 + + 2 2 0 0 -22.710482 0.000000 75.818053 + 2 1 1 0 -7.404802 0.000000 15.409314 + 2 1 0 1 -6.853293 0.000000 115.466115 + 2 0 2 0 -106.052111 0.000000 973.317505 + 2 0 1 1 -29.494101 0.000000 195.400993 + 2 0 0 2 -37.197308 0.000000 229.488321 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.645854 0.915917 -1.178259 0.042782 -0.064114 -0.010303 + 2 F 1.597223 8.653407 4.160121 0.000229 0.000836 0.000561 + 3 H 0.204365 3.349672 0.594448 0.032838 0.084245 0.040422 + 4 H 0.770328 1.000282 -2.717008 0.000265 0.016336 -0.013811 + 5 H -3.023960 -0.034426 -2.316230 -0.080475 -0.024562 -0.056213 + 6 Cl 1.544929 -4.073797 1.753965 0.004361 -0.012742 0.039344 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -595.37386223036879 + neb: running bead 7 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.61763858 0.84257151 -1.23714434 2.000 + 2 1.93735437 9.87076302 4.93564455 1.720 + 3 0.35356261 3.73649162 0.91547853 1.300 + 4 0.76650195 0.98068503 -2.72800548 1.300 + 5 -3.33266990 -0.06619848 -2.80235663 1.300 + 6 2.00704069 -4.98939139 2.45911795 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 23, 0 ) 0 + 4 ( 12, 0 ) 0 + 5 ( 21, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 147 + molecular surface = 152.984 angstrom**2 + molecular volume = 91.775 angstrom**3 + G(cav/disp) = 1.625 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 550.9s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 550.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.2636927980 3.68D-05 1.61D-05 550.9 + 2 -595.2636927950 4.36D-06 2.08D-06 551.1 + 3 -595.2636927992 1.09D-06 6.68D-07 551.2 + 4 -595.2636928117 3.93D-07 3.07D-07 551.3 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.2636928117 + (electrostatic) solvation energy = 595.2636928117 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.263692811701 + One-electron energy = -929.070718370140 + Two-electron energy = 283.485883020996 + Nuclear repulsion energy = 44.295759744863 + COSMO energy = 6.025382792579 + + Time for solution = 0.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9801 + 2 -25.7452 + 3 -11.3859 + 4 -10.3695 + 5 -7.8324 + 6 -7.8324 + 7 -7.8324 + 8 -1.1932 + 9 -0.9475 + 10 -0.9106 + 11 -0.5437 + 12 -0.4624 + 13 -0.3697 + 14 -0.3695 + 15 -0.3688 + 16 -0.3021 + 17 -0.3021 + 18 -0.3021 + 19 -0.0549 + 20 0.0372 + 21 0.1101 + 22 0.3029 + 23 0.7239 + 24 0.8325 + 25 0.8596 + 26 0.8650 + 27 0.8894 + 28 0.9762 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193222D+00 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843398 2 F s 10 -0.254353 2 F s + 11 0.224245 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.475117D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.564190 6 Cl s 30 0.554923 6 Cl s + 26 -0.465159 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-9.106234D-01 + MO Center= -9.4D-02, 4.8D-01, -9.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615087 1 C s 2 0.238331 1 C s + 21 0.220176 4 H s 1 -0.206775 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.436884D-01 + MO Center= -5.7D-01, 4.3D-01, -7.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.359077 1 C s 3 -0.326104 1 C px + 7 -0.283216 1 C px 5 0.237258 1 C pz + 21 -0.218953 4 H s 24 0.190462 5 H s + 9 0.183025 1 C pz 22 -0.178984 4 H s + + Vector 12 Occ=2.000000D+00 E=-4.623874D-01 + MO Center= -4.2D-01, 7.5D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.303512 1 C pz 20 0.268234 3 H s + 5 0.257069 1 C pz 8 0.226849 1 C py + 24 -0.219466 5 H s 7 0.192300 1 C px + 4 0.178280 1 C py 19 0.157195 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.696653D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.432389 6 Cl pz 33 0.410641 6 Cl pz + 35 -0.389014 6 Cl px 31 -0.369991 6 Cl px + 29 -0.196421 6 Cl pz 27 0.176918 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.695375D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.350799 6 Cl py 35 0.336962 6 Cl px + 32 0.333658 6 Cl py 31 0.320441 6 Cl px + 37 0.319105 6 Cl pz 33 0.303461 6 Cl pz + 28 -0.159544 6 Cl py 27 -0.153230 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.687607D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.463084 6 Cl py 32 0.438758 6 Cl py + 35 -0.271084 6 Cl px 31 -0.257248 6 Cl px + 37 -0.223060 6 Cl pz 28 -0.209987 6 Cl py + 33 -0.210790 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.021082D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.412503 2 F pz 16 0.394926 2 F px + 14 0.318510 2 F pz 17 -0.315177 2 F py + 12 0.304939 2 F px 13 -0.243364 2 F py + + Vector 17 Occ=2.000000D+00 E=-3.021079D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.508865 2 F px 12 0.392916 2 F px + 18 -0.385966 2 F pz 14 -0.298022 2 F pz + + Vector 18 Occ=2.000000D+00 E=-3.020908D-01 + MO Center= 1.0D+00, 5.2D+00, 2.6D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.555489 2 F py 13 0.428896 2 F py + 18 0.326083 2 F pz 14 0.251768 2 F pz + + Vector 19 Occ=0.000000D+00 E=-5.494195D-02 + MO Center= -3.5D-01, 9.1D-01, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.526865 3 H s 6 -0.444474 1 C s + 24 0.361278 5 H s 9 -0.252857 1 C pz + 8 0.234515 1 C py 19 0.203935 3 H s + 5 -0.199253 1 C pz 4 0.150958 1 C py + + Vector 20 Occ=0.000000D+00 E= 3.724690D-02 + MO Center= -2.8D-01, 7.7D-01, -4.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598051 1 C py 20 -0.464836 3 H s + 4 0.357874 1 C py 7 -0.242643 1 C px + 6 0.214104 1 C s 24 -0.213020 5 H s + + Vector 21 Occ=0.000000D+00 E= 1.101364D-01 + MO Center= -9.9D-01, 3.9D-01, -9.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824570 5 H s 7 0.476444 1 C px + 9 0.398499 1 C pz 20 -0.394361 3 H s + 3 0.269118 1 C px 8 0.260712 1 C py + 6 -0.247212 1 C s 5 0.215022 1 C pz + 23 0.189111 5 H s 4 0.156332 1 C py + + Vector 22 Occ=0.000000D+00 E= 3.028718D-01 + MO Center= 4.2D-01, 5.2D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.987839 4 H s 6 -1.292378 1 C s + 9 0.785023 1 C pz 7 -0.745207 1 C px + 3 -0.202491 1 C px 5 0.193535 1 C pz + + Vector 23 Occ=0.000000D+00 E= 7.239298D-01 + MO Center= 9.8D-01, -2.5D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.815957 6 Cl s 34 -1.673072 6 Cl s + 26 -0.434043 6 Cl s 4 -0.170295 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.325327D-01 + MO Center= 7.6D-01, -2.0D+00, 8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.825261 6 Cl py 36 -0.749257 6 Cl py + 33 -0.513542 6 Cl pz 37 0.466177 6 Cl pz + 4 -0.435317 1 C py 31 -0.375472 6 Cl px + 35 0.340920 6 Cl px 8 0.331155 1 C py + 5 0.307996 1 C pz 30 -0.305925 6 Cl s + + Vector 25 Occ=0.000000D+00 E= 8.596198D-01 + MO Center= 7.7D-01, -2.0D+00, 9.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.824194 6 Cl px 35 -0.763505 6 Cl px + 33 -0.745593 6 Cl pz 37 0.690870 6 Cl pz + 7 -0.446567 1 C px 9 0.428133 1 C pz + 3 0.277807 1 C px 21 0.272852 4 H s + 5 -0.251299 1 C pz 27 -0.239390 6 Cl px + + Vector 26 Occ=0.000000D+00 E= 8.650151D-01 + MO Center= 1.1D+00, -2.6D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.756154 6 Cl py 33 0.712431 6 Cl pz + 36 -0.702678 6 Cl py 31 0.684572 6 Cl px + 37 -0.662024 6 Cl pz 35 -0.636137 6 Cl px + 28 -0.219415 6 Cl py 29 -0.206731 6 Cl pz + 27 -0.198646 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 8.893901D-01 + MO Center= -9.1D-02, -2.1D-01, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.884101 1 C px 9 -0.870338 1 C pz + 3 -0.534726 1 C px 21 -0.536341 4 H s + 5 0.510371 1 C pz 31 0.460123 6 Cl px + 35 -0.433485 6 Cl px 6 0.355933 1 C s + 33 -0.327148 6 Cl pz 37 0.307711 6 Cl pz + + Vector 28 Occ=0.000000D+00 E= 9.762254D-01 + MO Center= 5.2D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.774400 1 C py 8 -0.721316 1 C py + 32 0.523949 6 Cl py 36 -0.518825 6 Cl py + 3 -0.365198 1 C px 7 0.361578 1 C px + 33 -0.346056 6 Cl pz 37 0.342547 6 Cl pz + 5 -0.340507 1 C pz 9 0.322306 1 C pz + + + center of mass + -------------- + x = 1.41104411 y = 0.40373044 z = 2.32299558 + + moments of inertia (a.u.) + ------------------ + 3070.493515974749 30.101663712909 -144.914299383816 + 30.101663712909 427.903794321293 -420.250304877771 + -144.914299383816 -420.250304877771 2825.180138516393 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.19 1.99 0.43 1.08 1.32 1.37 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.53 0.15 0.38 + 4 H 1 0.66 0.48 0.18 + 5 H 1 0.63 0.21 0.42 + 6 Cl 17 17.99 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.500308 0.000000 45.637444 + 1 0 1 0 -3.167842 0.000000 13.723621 + 1 0 0 1 -8.705393 0.000000 74.188056 + + 2 2 0 0 -25.220290 0.000000 116.367772 + 2 1 1 0 -8.207246 0.000000 1.042967 + 2 1 0 1 -11.204400 0.000000 182.119815 + 2 0 2 0 -136.029151 0.000000 1319.273168 + 2 0 1 1 -35.730727 0.000000 224.562247 + 2 0 0 2 -46.392130 0.000000 347.365197 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617639 0.842572 -1.237144 0.095797 -0.060961 -0.016101 + 2 F 1.937354 9.870763 4.935645 0.000039 0.000113 0.000104 + 3 H 0.353563 3.736492 0.915479 0.023366 0.069125 0.035306 + 4 H 0.766502 0.980685 -2.728005 -0.044502 0.010291 0.035867 + 5 H -3.332670 -0.066198 -2.802357 -0.075570 -0.016728 -0.056573 + 6 Cl 2.007041 -4.989391 2.459118 0.000869 -0.001841 0.001397 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -595.26369281170139 + neb: running bead 8 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.60059302 0.80280775 -1.25395932 2.000 + 2 2.33802871 11.10815242 5.74359603 1.720 + 3 0.49253520 4.16806595 1.19664014 1.300 + 4 0.70999990 1.02864278 -2.82481520 1.300 + 5 -3.67037416 -0.18302299 -3.34254156 1.300 + 6 2.39469031 -5.90666903 3.12506669 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 27, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 27, 0 ) 0 + 4 ( 14, 0 ) 0 + 5 ( 23, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 155 + molecular surface = 161.561 angstrom**2 + molecular volume = 96.648 angstrom**3 + G(cav/disp) = 1.668 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 551.6s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 551.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.1676151435 8.29D-06 2.46D-06 551.6 + 2 -595.1676151307 4.94D-07 3.60D-07 551.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.1676151307 + (electrostatic) solvation energy = 595.1676151307 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.167615130700 + One-electron energy = -918.408396894417 + Two-electron energy = 278.313332740669 + Nuclear repulsion energy = 38.827224865046 + COSMO energy = 6.100224158002 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7449 + 3 -11.3638 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1930 + 9 -0.9462 + 10 -0.8893 + 11 -0.5089 + 12 -0.3981 + 13 -0.3683 + 14 -0.3683 + 15 -0.3683 + 16 -0.3019 + 17 -0.3019 + 18 -0.3019 + 19 -0.0881 + 20 0.0378 + 21 0.0576 + 22 0.3026 + 23 0.7296 + 24 0.8595 + 25 0.8666 + 26 0.8668 + 27 0.9033 + 28 0.9492 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.192985D+00 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.461849D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565236 6 Cl s 30 0.554648 6 Cl s + 26 -0.465345 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.892838D-01 + MO Center= -6.4D-02, 4.8D-01, -1.0D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602308 1 C s 2 0.240339 1 C s + 21 0.227878 4 H s 1 -0.205218 1 C s + + Vector 11 Occ=2.000000D+00 E=-5.088647D-01 + MO Center= -4.7D-01, 4.6D-01, -6.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.456376 1 C s 5 0.296750 1 C pz + 3 -0.276677 1 C px 9 0.246302 1 C pz + 7 -0.238850 1 C px 21 -0.218341 4 H s + 22 -0.201419 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.981457D-01 + MO Center= -6.5D-01, 6.0D-01, -7.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334189 5 H s 9 -0.278770 1 C pz + 20 -0.259789 3 H s 7 -0.243978 1 C px + 5 -0.210523 1 C pz 8 -0.210358 1 C py + 3 -0.179818 1 C px 23 0.166790 5 H s + 4 -0.152359 1 C py + + Vector 13 Occ=2.000000D+00 E=-3.683092D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.480768 6 Cl px 31 0.455890 6 Cl px + 37 -0.323875 6 Cl pz 33 -0.307145 6 Cl pz + 27 -0.218139 6 Cl px + + Vector 14 Occ=2.000000D+00 E=-3.682989D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.425674 6 Cl pz 33 0.403611 6 Cl pz + 35 0.315970 6 Cl px 31 0.299599 6 Cl px + 36 0.241571 6 Cl py 32 0.229198 6 Cl py + 29 -0.193127 6 Cl pz + + Vector 15 Occ=2.000000D+00 E=-3.682779D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.526838 6 Cl py 32 0.499257 6 Cl py + 28 -0.238923 6 Cl py 37 -0.230944 6 Cl pz + 33 -0.218751 6 Cl pz + + Vector 16 Occ=2.000000D+00 E=-3.018765D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.495055 2 F py 18 0.384825 2 F pz + 13 0.382237 2 F py 14 0.297127 2 F pz + 16 0.179738 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.018692D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.523793 2 F pz 14 0.404432 2 F pz + 17 -0.336502 2 F py 13 -0.259821 2 F py + 16 -0.194624 2 F px 12 -0.150274 2 F px + + Vector 18 Occ=2.000000D+00 E=-3.018690D-01 + MO Center= 1.2D+00, 5.9D+00, 3.0D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596060 2 F px 12 0.460231 2 F px + 17 -0.259153 2 F py 13 -0.200098 2 F py + + Vector 19 Occ=0.000000D+00 E=-8.809123D-02 + MO Center= -3.6D-01, 1.3D+00, -1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597084 3 H s 24 0.395488 5 H s + 6 -0.328484 1 C s 19 0.251688 3 H s + + Vector 20 Occ=0.000000D+00 E= 3.782282D-02 + MO Center= -2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655193 1 C py 4 0.397490 1 C py + 20 -0.318193 3 H s 7 -0.198059 1 C px + + Vector 21 Occ=0.000000D+00 E= 5.758657D-02 + MO Center= -9.7D-01, 3.7D-01, -1.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.659669 5 H s 7 0.456966 1 C px + 9 0.364139 1 C pz 3 0.292611 1 C px + 20 -0.288112 3 H s 5 0.226287 1 C pz + 23 0.194720 5 H s + + Vector 22 Occ=0.000000D+00 E= 3.026436D-01 + MO Center= 3.8D-01, 5.4D-01, -1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.958001 4 H s 6 -1.270452 1 C s + 9 0.814023 1 C pz 7 -0.680244 1 C px + 5 0.212536 1 C pz 3 -0.190965 1 C px + + Vector 23 Occ=0.000000D+00 E= 7.296391D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858419 6 Cl s 34 -1.713872 6 Cl s + 26 -0.443685 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.595181D-01 + MO Center= 1.1D+00, -2.8D+00, 1.5D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.932111 6 Cl py 36 -0.862631 6 Cl py + 33 -0.579183 6 Cl pz 37 0.535999 6 Cl pz + 31 -0.446216 6 Cl px 35 0.412964 6 Cl px + 28 -0.270831 6 Cl py 4 -0.258403 1 C py + 9 -0.210599 1 C pz 8 0.207892 1 C py + + Vector 25 Occ=0.000000D+00 E= 8.665913D-01 + MO Center= 1.3D+00, -3.1D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942494 6 Cl px 35 -0.875542 6 Cl px + 33 -0.811691 6 Cl pz 37 0.754029 6 Cl pz + 27 -0.273522 6 Cl px 29 0.235562 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.668017D-01 + MO Center= 1.3D+00, -3.1D+00, 1.7D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.769181 6 Cl py 33 0.726694 6 Cl pz + 36 -0.714616 6 Cl py 37 -0.675141 6 Cl pz + 31 0.662404 6 Cl px 35 -0.615412 6 Cl px + 28 -0.223217 6 Cl py 29 -0.210888 6 Cl pz + 27 -0.192231 6 Cl px + + Vector 27 Occ=0.000000D+00 E= 9.033373D-01 + MO Center= -3.6D-01, 3.3D-01, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.984645 1 C pz 7 0.926236 1 C px + 21 -0.594361 4 H s 3 -0.589459 1 C px + 5 0.578232 1 C pz 6 0.400423 1 C s + 22 -0.271436 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.491598D-01 + MO Center= -1.6D-01, 8.1D-02, -4.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.900200 1 C py 8 -0.777439 1 C py + 3 -0.447078 1 C px 7 0.429167 1 C px + 5 -0.304961 1 C pz 32 0.276364 6 Cl py + 36 -0.266933 6 Cl py 9 0.249080 1 C pz + 33 -0.190212 6 Cl pz 37 0.183699 6 Cl pz + + + center of mass + -------------- + x = 1.71710189 y = 0.27792592 z = 2.87490817 + + moments of inertia (a.u.) + ------------------ + 4022.908039303138 36.439169934845 -196.216472407401 + 36.439169934845 557.268568222372 -502.141407741247 + -196.216472407401 -502.141407741247 3704.891408642528 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.18 1.99 0.45 1.03 1.37 1.33 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.43 0.11 0.32 + 4 H 1 0.70 0.48 0.22 + 5 H 1 0.70 0.18 0.51 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -5.105241 0.000000 55.680596 + 1 0 1 0 -2.800479 0.000000 9.390530 + 1 0 0 1 -9.984445 0.000000 92.324026 + + 2 2 0 0 -28.572311 0.000000 163.067222 + 2 1 1 0 -10.268087 0.000000 -6.156265 + 2 1 0 1 -16.900956 0.000000 263.449732 + 2 0 2 0 -168.680400 0.000000 1725.959396 + 2 0 1 1 -43.085782 0.000000 257.061754 + 2 0 0 2 -57.817936 0.000000 492.941366 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.600593 0.802808 -1.253959 0.055064 -0.045158 0.025677 + 2 F 2.338029 11.108152 5.743596 0.000027 0.000061 0.000067 + 3 H 0.492535 4.168066 1.196640 0.013876 0.049163 0.024499 + 4 H 0.710000 1.028643 -2.824815 -0.007238 0.009356 -0.001257 + 5 H -3.670374 -0.183023 -3.342542 -0.061758 -0.013124 -0.049306 + 6 Cl 2.394690 -5.906669 3.125067 0.000029 -0.000297 0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -595.16761513070026 + neb: running bead 9 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.57948444 0.75741298 -1.26671899 2.000 + 2 2.69855675 12.54987691 6.47678210 1.720 + 3 0.62159135 4.69120578 1.47066691 1.300 + 4 0.65253361 1.06707387 -2.93308986 1.300 + 5 -3.99626194 -0.34727953 -3.85948420 1.300 + 6 2.63126053 -6.82301623 3.47570410 2.050 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 26, 0 ) 0 + 2 ( 32, 0 ) 0 + 3 ( 29, 0 ) 0 + 4 ( 15, 0 ) 0 + 5 ( 27, 0 ) 0 + 6 ( 32, 0 ) 0 + number of -cosmo- surface points = 161 + molecular surface = 168.125 angstrom**2 + molecular volume = 100.158 angstrom**3 + G(cav/disp) = 1.701 kcal/mol + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + 6 17.000 2.050 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + F-CH3-Cl- NEB calculations + + + + ao basis = "ao basis" + functions = 37 + atoms = 6 + closed shells = 18 + open shells = 0 + charge = -1.00 + wavefunction = RHF + input vectors = ./neb-fch3cl.movecs + output vectors = ./neb-fch3cl.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + F 3-21g 5 9 3s2p + H 3-21g 2 2 2s + Cl 3-21g 7 13 4s3p + + + + Forming initial guess at 552.0s + + + Loading old vectors from job with title : + +F-CH3-Cl- NEB calculations + + + Starting SCF solution at 552.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -595.0967947499 5.95D-06 2.53D-06 552.0 + 2 -595.0967947540 9.42D-07 8.76D-07 552.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -595.0967947540 + (electrostatic) solvation energy = 595.0967947540 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -595.096794753980 + One-electron energy = -910.236264237621 + Two-electron energy = 274.308066971954 + Nuclear repulsion energy = 34.756017128915 + COSMO energy = 6.075385382772 + + Time for solution = 0.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -103.9778 + 2 -25.7453 + 3 -11.3555 + 4 -10.3674 + 5 -7.8303 + 6 -7.8303 + 7 -7.8303 + 8 -1.1934 + 9 -0.9463 + 10 -0.8782 + 11 -0.4984 + 12 -0.3684 + 13 -0.3684 + 14 -0.3684 + 15 -0.3447 + 16 -0.3023 + 17 -0.3023 + 18 -0.3023 + 19 -0.1105 + 20 0.0194 + 21 0.0377 + 22 0.2964 + 23 0.7300 + 24 0.8658 + 25 0.8667 + 26 0.8667 + 27 0.9176 + 28 0.9228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 8 Occ=2.000000D+00 E=-1.193408D+00 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843402 2 F s 10 -0.254353 2 F s + 11 0.224240 2 F s + + Vector 9 Occ=2.000000D+00 E=-9.462687D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.565312 6 Cl s 30 0.554587 6 Cl s + 26 -0.465337 6 Cl s + + Vector 10 Occ=2.000000D+00 E=-8.782002D-01 + MO Center= -5.7D-02, 4.7D-01, -1.0D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599393 1 C s 2 0.246202 1 C s + 21 0.227313 4 H s 1 -0.205764 1 C s + + Vector 11 Occ=2.000000D+00 E=-4.984463D-01 + MO Center= -3.9D-01, 4.2D-01, -5.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500832 1 C s 5 0.341510 1 C pz + 9 0.290480 1 C pz 3 -0.236407 1 C px + 21 -0.217657 4 H s 22 -0.213907 4 H s + 7 -0.198151 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.684260D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.493763 6 Cl py 32 0.467977 6 Cl py + 37 -0.299048 6 Cl pz 33 -0.283430 6 Cl pz + 28 -0.223947 6 Cl py + + Vector 13 Occ=2.000000D+00 E=-3.684079D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.402652 6 Cl px 37 -0.385814 6 Cl pz + 31 0.381698 6 Cl px 33 -0.365742 6 Cl pz + 27 -0.182651 6 Cl px 29 0.175015 6 Cl pz + 36 -0.168929 6 Cl py 32 -0.160133 6 Cl py + + Vector 14 Occ=2.000000D+00 E=-3.684057D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.413628 6 Cl px 31 0.392108 6 Cl px + 37 0.318189 6 Cl pz 33 0.301632 6 Cl pz + 36 0.259194 6 Cl py 32 0.245717 6 Cl py + 27 -0.187632 6 Cl px + + Vector 15 Occ=2.000000D+00 E=-3.446549D-01 + MO Center= -1.1D+00, 3.2D-01, -1.2D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.487231 5 H s 7 -0.268590 1 C px + 9 -0.250526 1 C pz 20 -0.192756 3 H s + 23 0.190452 5 H s 3 -0.187649 1 C px + 5 -0.175469 1 C pz 8 -0.169739 1 C py + + Vector 16 Occ=2.000000D+00 E=-3.022998D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.514843 2 F py 13 0.397516 2 F py + 18 0.368918 2 F pz 14 0.284845 2 F pz + 16 0.155926 2 F px + + Vector 17 Occ=2.000000D+00 E=-3.022914D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.485682 2 F pz 14 0.375005 2 F pz + 16 -0.364939 2 F px 12 -0.281777 2 F px + 17 -0.237496 2 F py 13 -0.183376 2 F py + + Vector 18 Occ=2.000000D+00 E=-3.022913D-01 + MO Center= 1.4D+00, 6.6D+00, 3.4D+00, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.517666 2 F px 12 0.399701 2 F px + 17 -0.322501 2 F py 13 -0.249010 2 F py + 18 0.231270 2 F pz 14 0.178569 2 F pz + + Vector 19 Occ=0.000000D+00 E=-1.104997D-01 + MO Center= -8.8D-02, 1.9D+00, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.657564 3 H s 24 0.321195 5 H s + 19 0.304445 3 H s 6 -0.175790 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.935949D-02 + MO Center= -8.9D-01, 3.8D-01, -1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.551051 5 H s 7 0.372155 1 C px + 9 0.303429 1 C pz 8 0.290884 1 C py + 20 -0.262522 3 H s 3 0.259295 1 C px + 5 0.206395 1 C pz 4 0.197495 1 C py + 23 0.173582 5 H s + + Vector 21 Occ=0.000000D+00 E= 3.769907D-02 + MO Center= -3.2D-01, 4.3D-01, -6.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603992 1 C py 4 0.361953 1 C py + 7 -0.331526 1 C px 3 -0.204117 1 C px + + Vector 22 Occ=0.000000D+00 E= 2.964259D-01 + MO Center= 3.3D-01, 5.6D-01, -1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.894502 4 H s 6 -1.212296 1 C s + 9 0.824545 1 C pz 7 -0.614307 1 C px + 5 0.230924 1 C pz 3 -0.179237 1 C px + 8 -0.159988 1 C py + + Vector 23 Occ=0.000000D+00 E= 7.299736D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.861672 6 Cl s 34 -1.716971 6 Cl s + 26 -0.444431 6 Cl s + + Vector 24 Occ=0.000000D+00 E= 8.657893D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.993433 6 Cl py 36 -0.922485 6 Cl py + 33 -0.599659 6 Cl pz 37 0.556833 6 Cl pz + 31 -0.437734 6 Cl px 35 0.406475 6 Cl px + 28 -0.288344 6 Cl py 29 0.174051 6 Cl pz + + Vector 25 Occ=0.000000D+00 E= 8.666999D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.914461 6 Cl px 35 -0.849531 6 Cl px + 33 -0.843532 6 Cl pz 37 0.783636 6 Cl pz + 27 -0.265384 6 Cl px 29 0.244800 6 Cl pz + + Vector 26 Occ=0.000000D+00 E= 8.667129D-01 + MO Center= 1.4D+00, -3.6D+00, 1.8D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.740133 6 Cl py 31 0.726781 6 Cl px + 33 0.695121 6 Cl pz 36 -0.687585 6 Cl py + 35 -0.675181 6 Cl px 37 -0.645769 6 Cl pz + 28 -0.214793 6 Cl py 27 -0.210918 6 Cl px + 29 -0.201730 6 Cl pz + + Vector 27 Occ=0.000000D+00 E= 9.175977D-01 + MO Center= -4.3D-01, 3.8D-01, -4.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073958 1 C pz 7 -0.802494 1 C px + 5 -0.696864 1 C pz 21 0.539336 4 H s + 3 0.524563 1 C px 6 -0.338074 1 C s + 22 0.270198 4 H s + + Vector 28 Occ=0.000000D+00 E= 9.228369D-01 + MO Center= -7.7D-02, 1.1D+00, -2.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847679 1 C py 8 -0.714272 1 C py + 19 0.681039 3 H s 20 -0.469611 3 H s + 5 0.205381 1 C pz 7 -0.205323 1 C px + 21 0.188363 4 H s + + + center of mass + -------------- + x = 1.93624816 y = 0.20838812 z = 3.24718567 + + moments of inertia (a.u.) + ------------------ + 5184.562136366378 12.454856890105 -241.436155937529 + 12.454856890105 679.815697788374 -661.916951407270 + -241.436155937529 -661.916951407270 4790.249115953592 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.11 1.99 0.48 0.98 1.41 1.25 + 2 F 9 10.00 1.98 0.41 2.48 1.61 3.52 + 3 H 1 0.20 0.05 0.15 + 4 H 1 0.72 0.48 0.24 + 5 H 1 0.97 0.21 0.75 + 6 Cl 17 18.00 2.00 1.96 5.91 1.04 2.93 1.00 3.16 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -1.000000 0.000000 35.000000 + + 1 1 0 0 -4.628571 0.000000 62.819396 + 1 0 1 0 -1.845279 0.000000 6.913094 + 1 0 0 1 -9.897055 0.000000 104.455787 + + 2 2 0 0 -34.741123 0.000000 202.037019 + 2 1 1 0 -13.474001 0.000000 1.962410 + 2 1 0 1 -25.112869 0.000000 331.602875 + 2 0 2 0 -206.940258 0.000000 2235.613761 + 2 0 1 1 -52.868769 0.000000 327.747131 + 2 0 0 2 -70.814422 0.000000 618.196137 + + NWChem Gradients Module + ----------------------- + + + F-CH3-Cl- NEB calculations + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.579484 0.757413 -1.266719 0.045529 -0.009448 0.039741 + 2 F 2.698557 12.549877 6.476782 0.000025 0.000067 0.000062 + 3 H 0.621591 4.691206 1.470667 0.003819 0.016941 0.007832 + 4 H 0.652534 1.067074 -2.933090 0.002481 0.005565 -0.006670 + 5 H -3.996262 -0.347280 -3.859484 -0.051873 -0.013026 -0.041044 + 6 Cl 2.631261 -6.823016 3.475704 0.000018 -0.000100 0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.01 | + ---------------------------------------- + | WALL | 0.01 | 0.01 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -595.09679475398036 + neb: reducing timestep= 6.2500000000000012E-003 + neb: sum0a,sum0b,sum0,sum0_old= 0.20884579607414477 0.20888861579881096 0.20888861579881096 0.20884579607414477 9 F 9.7656250000000019E-005 + neb: imax,Gmax= 35 0.17773683817196193 + neb: switching to damped Verlet, time_step= 3.1250000000000006E-003 + + neb: Path Energy # 10 + neb: ---------------------------- + neb: 1 -595.65115723259021 + neb: 2 -595.52681143813777 + neb: 3 -595.58900722026146 + neb: 4 -595.58029585904080 + neb: 5 -595.51775416183534 + neb: 6 -595.37386223036879 + neb: 7 -595.26369281170139 + neb: 8 -595.16761513070026 + neb: 9 -595.09679475398036 + neb: 10 -595.04783025341237 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.595E+03 * + neb: : + neb: : * + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: -0.596E+03 * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 6 +energy= -595.651157 +C -0.242172 0.528714 -0.336648 +F 0.328794 2.985738 1.251552 +H 0.032035 1.308003 0.323185 +H 0.261046 0.507589 -1.282406 +H -1.287512 0.305184 -0.406538 +Cl 0.443329 -1.154023 0.502493 + 6 +energy= -595.526811 +C -0.252837 0.540591 -0.383966 +F -0.005823 2.335263 0.827475 +H 0.134799 1.125596 0.305119 +H 0.266521 0.522256 -1.242394 +H -1.201267 0.412251 -0.137584 +Cl 0.353261 -0.811819 0.391750 + 6 +energy= -595.589007 +C -0.317452 0.537542 -0.615668 +F 0.254456 2.518359 1.467220 +H -0.088141 1.401585 -0.051765 +H 0.433399 0.496002 -1.350359 +H -1.212427 0.370650 -0.082329 +Cl 0.409003 -0.971306 0.649412 + 6 +energy= -595.580296 +C -0.311063 0.529485 -0.580725 +F 0.573968 3.214054 1.769675 +H -0.139752 1.454690 0.048758 +H 0.405528 0.509446 -1.411887 +H -1.395878 0.358992 -0.405441 +Cl 0.520940 -1.394329 0.788069 + 6 +energy= -595.517754 +C -0.293496 0.504803 -0.557817 +F 0.555555 3.976520 1.858973 +H -0.018943 1.556931 0.207639 +H 0.397238 0.516668 -1.418819 +H -1.414485 0.198910 -1.009472 +Cl 0.534722 -1.632667 0.785672 + 6 +energy= -595.373862 +C -0.341771 0.484682 -0.623508 +F 0.845213 4.579184 2.201440 +H 0.108145 1.772569 0.314568 +H 0.407640 0.529326 -1.437778 +H -1.600210 -0.018218 -1.225696 +Cl 0.817541 -2.155760 0.928158 + 6 +energy= -595.263693 +C -0.326840 0.445869 -0.654668 +F 1.025203 5.223381 2.611830 +H 0.187097 1.977265 0.484450 +H 0.405615 0.518956 -1.443598 +H -1.763572 -0.035031 -1.482943 +Cl 1.062080 -2.640271 1.301309 + 6 +energy= -595.167615 +C -0.317820 0.424827 -0.663566 +F 1.237231 5.878179 3.039379 +H 0.260638 2.205645 0.633234 +H 0.375716 0.544334 -1.494827 +H -1.942278 -0.096852 -1.768796 +Cl 1.267215 -3.125673 1.653713 + 6 +energy= -595.096795 +C -0.306650 0.400806 -0.670319 +F 1.428014 6.641106 3.427364 +H 0.328932 2.482478 0.778243 +H 0.345306 0.564671 -1.552124 +H -2.114730 -0.183772 -2.042350 +Cl 1.392403 -3.610583 1.839263 + 6 +energy= -595.047830 +C -0.278489 0.392031 -0.644219 +F 1.618810 7.399685 3.810026 +H 0.393519 2.748464 0.912445 +H 0.325709 0.588209 -1.628685 +H -2.315267 -0.279580 -2.341241 +Cl 1.521820 -4.094653 2.013293 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 6 + system type = 0 + stepsize = 0.313E-02 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 10 -595.375745 -595.517754 -595.651157 -595.047830 0.17774 0.03407 0.00001 0.00000 552.8 + ok ok + it,converged= 10 F @neb NEB calculation not converged @neb Try increasing number of steps or...Try increasing the number of beads. +@neb +@neb Final NEB Path Energy +@neb Energy (au) +@neb -0.595E+03 * +@neb : +@neb : * +@neb : +@neb : * +@neb : +@neb : +@neb : * +@neb : +@neb : +@neb : * +@neb : +@neb : +@neb : +@neb : +@neb : * * +@neb : +@neb : * * +@neb : +@neb -0.596E+03 * +@neb |....................................|....................................| +@neb 0.100E+01 0.550E+01 0.100E+02 +@neb Path - Task times cpu: 96.5s wall: 98.3s + Task times cpu: 263.7s wall: 263.7s NWChem Input Module @@ -172423,17 +168349,6 @@ Cl 0.362171 -1.189840 0.319491 No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 1.91e+05 1.91e+05 1.28e+07 4.98e+05 7.65e+05 0 0 4.18e+05 -number of processes/call -7.07e+11 -4.07e+12 1.71e+12 0.00e+00 0.00e+00 -bytes total: 1.82e+09 8.50e+08 3.83e+08 0.00e+00 0.00e+00 3.34e+06 -bytes remote: 1.34e+08 2.53e+07 4.12e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 129720 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -172444,9 +168359,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 32 40 current total bytes 0 0 - maximum total bytes 2161960 22510024 - maximum total K-bytes 2162 22511 - maximum total M-bytes 3 23 + maximum total bytes 80136 22510056 + maximum total K-bytes 81 22511 + maximum total M-bytes 1 23 CITATION @@ -172454,33 +168369,769 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, - Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 370.7s wall: 377.9s + Total times cpu: 553.5s wall: 553.5s +[1723371837.973207] [t153:113931:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.079988] [t153:113931:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.950376] [t153:113931:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.950567] [t153:113931:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.029383] [t153:113931:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.839383] [t155:182134:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.919943] [t155:182134:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.978864] [t155:182134:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.979065] [t155:182134:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.051221] [t155:182134:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.574827] [t154:80600:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.665944] [t154:80600:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961874] [t154:80600:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.962062] [t154:80600:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027315] [t154:80600:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.038778] [t156:149232:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.142009] [t156:149232:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.959470] [t156:149232:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.959654] [t156:149232:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.034784] [t156:149232:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.866510] [t153:113914:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.952616] [t153:113914:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.931526] [t153:113914:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.931683] [t153:113914:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024657] [t153:113914:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.970469] [t153:113934:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.088141] [t153:113934:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.930765] [t153:113934:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.930937] [t153:113934:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.023857] [t153:113934:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.890972] [t155:182153:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.976151] [t155:182153:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961217] [t155:182153:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961406] [t155:182153:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035054] [t155:182153:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.586293] [t155:182930:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.676071] [t155:182930:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961201] [t155:182930:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961387] [t155:182930:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035081] [t155:182930:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.975458] [t153:113919:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.096467] [t153:113919:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.930563] [t153:113919:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.930734] [t153:113919:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024537] [t153:113919:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.920934] [t154:79798:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.017735] [t154:79798:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.984293] [t154:79798:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.984479] [t154:79798:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.051396] [t154:79798:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.921578] [t154:79795:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.005317] [t154:79795:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961468] [t154:79795:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961684] [t154:79795:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027037] [t154:79795:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.987495] [t156:149166:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.077924] [t156:149166:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.981320] [t156:149166:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.981477] [t156:149166:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.043400] [t156:149166:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.893637] [t153:113894:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.976977] [t153:113894:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.936654] [t153:113894:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.936811] [t153:113894:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024787] [t153:113894:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.831205] [t155:182183:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.913470] [t155:182183:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961280] [t155:182183:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961475] [t155:182183:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.034449] [t155:182183:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.595536] [t155:182920:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.708813] [t155:182920:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965532] [t155:182920:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965720] [t155:182920:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.034786] [t155:182920:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.595545] [t155:182935:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.709857] [t155:182935:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965729] [t155:182935:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965922] [t155:182935:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.047576] [t155:182935:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.478846] [t153:114687:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.563507] [t153:114687:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934967] [t153:114687:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.935155] [t153:114687:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024114] [t153:114687:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.537608] [t153:114686:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.637535] [t153:114686:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934524] [t153:114686:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.934709] [t153:114686:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024057] [t153:114686:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.596183] [t155:182918:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.706791] [t155:182918:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965131] [t155:182918:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965314] [t155:182918:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.047389] [t155:182918:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.976523] [t153:114032:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.075407] [t153:114032:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.930848] [t153:114032:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.931030] [t153:114032:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.023771] [t153:114032:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.976525] [t153:114041:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.085436] [t153:114041:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.950319] [t153:114041:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.950513] [t153:114041:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.028564] [t153:114041:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.591512] [t155:182929:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.703952] [t155:182929:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964836] [t155:182929:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965019] [t155:182929:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035499] [t155:182929:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.988278] [t154:79815:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.089314] [t154:79815:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961872] [t154:79815:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.962034] [t154:79815:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027362] [t154:79815:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.994280] [t154:79903:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.107672] [t154:79903:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961248] [t154:79903:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961414] [t154:79903:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.026274] [t154:79903:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.974801] [t153:114033:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.072834] [t153:114033:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.938980] [t153:114033:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.939157] [t153:114033:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024304] [t153:114033:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.901558] [t153:113868:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.994251] [t153:113868:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934971] [t153:113868:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.935130] [t153:113868:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024888] [t153:113868:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.881143] [t153:113874:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.968892] [t153:113874:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.931117] [t153:113874:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.931282] [t153:113874:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024609] [t153:113874:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.591710] [t155:182928:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.702277] [t155:182928:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965410] [t155:182928:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965596] [t155:182928:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.047464] [t155:182928:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.568773] [t155:182922:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.670848] [t155:182922:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965639] [t155:182922:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965832] [t155:182922:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.047425] [t155:182922:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.881020] [t153:113890:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.972487] [t153:113890:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.930526] [t153:113890:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.930706] [t153:113890:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024510] [t153:113890:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.961126] [t153:113921:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.057295] [t153:113921:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.946563] [t153:113921:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.946718] [t153:113921:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.029358] [t153:113921:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.977119] [t153:113896:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.091269] [t153:113896:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934588] [t153:113896:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.934781] [t153:113896:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024034] [t153:113896:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.533996] [t153:114685:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.632268] [t153:114685:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.932204] [t153:114685:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.932383] [t153:114685:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.023927] [t153:114685:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.770758] [t155:182185:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.854996] [t155:182185:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965073] [t155:182185:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965271] [t155:182185:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.047354] [t155:182185:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.972855] [t153:114044:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.092251] [t153:114044:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934575] [t153:114044:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.934763] [t153:114044:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024003] [t153:114044:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.881296] [t153:113871:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.970169] [t153:113871:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.931159] [t153:113871:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.931321] [t153:113871:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024538] [t153:113871:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.013116] [t156:149161:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.109004] [t156:149161:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.959558] [t156:149161:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.959747] [t156:149161:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035371] [t156:149161:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.024635] [t156:149162:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.116687] [t156:149162:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.959442] [t156:149162:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.959619] [t156:149162:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.001416] [t156:149162:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.836708] [t155:182182:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.919031] [t155:182182:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.968295] [t155:182182:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.968497] [t155:182182:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.047560] [t155:182182:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.920589] [t155:182133:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.032172] [t155:182133:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964584] [t155:182133:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.964739] [t155:182133:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.034961] [t155:182133:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.833664] [t153:113867:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.934153] [t153:113867:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.939568] [t153:113867:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.939729] [t153:113867:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024908] [t153:113867:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.929128] [t154:79796:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.034578] [t154:79796:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961575] [t154:79796:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961803] [t154:79796:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027045] [t154:79796:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.537007] [t153:114683:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.638864] [t153:114683:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934600] [t153:114683:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.934754] [t153:114683:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024742] [t153:114683:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.902350] [t153:113907:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.010389] [t153:113907:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934311] [t153:113907:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.934484] [t153:113907:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024858] [t153:113907:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.810275] [t155:182181:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.892622] [t155:182181:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.967449] [t155:182181:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.967648] [t155:182181:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.047533] [t155:182181:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.932168] [t155:182228:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.043330] [t155:182228:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964568] [t155:182228:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.964726] [t155:182228:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035608] [t155:182228:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.535137] [t153:114691:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.631164] [t153:114691:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.938535] [t153:114691:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.938689] [t153:114691:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024930] [t153:114691:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.977192] [t153:113929:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.094874] [t153:113929:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.930633] [t153:113929:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.930809] [t153:113929:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.023828] [t153:113929:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.935131] [t155:182227:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.050142] [t155:182227:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.960936] [t155:182227:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961100] [t155:182227:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.034829] [t155:182227:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.536502] [t153:114684:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.638501] [t153:114684:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934959] [t153:114684:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.935112] [t153:114684:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024886] [t153:114684:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.932350] [t155:182232:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.041037] [t155:182232:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961009] [t155:182232:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961182] [t155:182232:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.034943] [t155:182232:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.976721] [t153:113879:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.094648] [t153:113879:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.940611] [t153:113879:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.940780] [t153:113879:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024373] [t153:113879:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.749910] [t154:79771:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.844263] [t154:79771:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961346] [t154:79771:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961538] [t154:79771:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027265] [t154:79771:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.973728] [t153:114042:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.065850] [t153:114042:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.935031] [t153:114042:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.935198] [t153:114042:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024229] [t153:114042:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.938352] [t155:182230:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.058637] [t155:182230:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964937] [t155:182230:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965096] [t155:182230:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.048517] [t155:182230:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.595821] [t155:182937:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.709871] [t155:182937:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961417] [t155:182937:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961620] [t155:182937:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.034432] [t155:182937:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.589269] [t155:182921:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.684587] [t155:182921:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.960836] [t155:182921:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.960990] [t155:182921:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.005851] [t155:182921:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.936072] [t155:182226:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.052698] [t155:182226:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964968] [t155:182226:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965143] [t155:182226:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.048481] [t155:182226:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.937842] [t155:182233:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.056980] [t155:182233:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.960925] [t155:182233:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961085] [t155:182233:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035059] [t155:182233:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.589165] [t155:182925:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.685674] [t155:182925:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.966291] [t155:182925:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.966444] [t155:182925:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.048644] [t155:182925:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.994790] [t154:79821:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.106284] [t154:79821:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961157] [t154:79821:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961325] [t154:79821:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.025453] [t154:79821:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.933517] [t153:113918:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.014309] [t153:113918:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.948323] [t153:113918:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.948494] [t153:113918:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024946] [t153:113918:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.043698] [t156:149226:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.153427] [t156:149226:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.959229] [t156:149226:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.959398] [t156:149226:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035353] [t156:149226:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.970594] [t153:113920:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.093836] [t153:113920:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.940179] [t153:113920:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.940351] [t153:113920:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024346] [t153:113920:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.528175] [t153:114689:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.623627] [t153:114689:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.936568] [t153:114689:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.936734] [t153:114689:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024209] [t153:114689:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.994196] [t154:79819:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.114914] [t154:79819:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961108] [t154:79819:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961273] [t154:79819:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024972] [t154:79819:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.528243] [t153:114692:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.622669] [t153:114692:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.935958] [t153:114692:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.936122] [t153:114692:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024279] [t153:114692:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.530284] [t153:114688:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.625780] [t153:114688:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.931433] [t153:114688:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.931627] [t153:114688:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.023893] [t153:114688:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.933677] [t155:182234:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.046944] [t155:182234:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.960952] [t155:182234:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961112] [t155:182234:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.018497] [t155:182234:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.529406] [t153:114690:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.625480] [t153:114690:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934469] [t153:114690:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.934644] [t153:114690:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024143] [t153:114690:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.835590] [t155:182184:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.917435] [t155:182184:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963110] [t155:182184:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963286] [t155:182184:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.034927] [t155:182184:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.991390] [t154:79902:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.117237] [t154:79902:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961031] [t154:79902:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961208] [t154:79902:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.001580] [t154:79902:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.536949] [t153:114697:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.639924] [t153:114697:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934578] [t153:114697:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.934730] [t153:114697:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024820] [t153:114697:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.934484] [t155:182222:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.051578] [t155:182222:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.978683] [t155:182222:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.978838] [t155:182222:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.048727] [t155:182222:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.592293] [t155:182919:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.701252] [t155:182919:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964857] [t155:182919:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965041] [t155:182919:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.034972] [t155:182919:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.996088] [t154:79820:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.111292] [t154:79820:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961609] [t154:79820:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961796] [t154:79820:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.026300] [t154:79820:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.937671] [t155:182231:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.057087] [t155:182231:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965016] [t155:182231:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965184] [t155:182231:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.049533] [t155:182231:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.933531] [t153:113908:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.013197] [t153:113908:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.934233] [t153:113908:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.934389] [t153:113908:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024738] [t153:113908:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.890973] [t153:113909:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.975101] [t153:113909:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.938246] [t153:113909:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.938405] [t153:113909:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024920] [t153:113909:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.923060] [t155:182132:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.029878] [t155:182132:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.967254] [t155:182132:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.967412] [t155:182132:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.048711] [t155:182132:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.036225] [t156:149237:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.135732] [t156:149237:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.959472] [t156:149237:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.959663] [t156:149237:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.001808] [t156:149237:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.937717] [t155:182187:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.057443] [t155:182187:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.977646] [t155:182187:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.977805] [t155:182187:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.051553] [t155:182187:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.924495] [t155:182131:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.031865] [t155:182131:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965487] [t155:182131:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965646] [t155:182131:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.049157] [t155:182131:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.984745] [t154:79816:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.080992] [t154:79816:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961569] [t154:79816:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961747] [t154:79816:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.026645] [t154:79816:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.563361] [t154:80603:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.654611] [t154:80603:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.962272] [t154:80603:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.962473] [t154:80603:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027352] [t154:80603:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.937638] [t155:182139:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.054952] [t155:182139:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.960974] [t155:182139:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961132] [t155:182139:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035030] [t155:182139:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.919493] [t155:182216:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.023151] [t155:182216:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964985] [t155:182216:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965150] [t155:182216:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.048581] [t155:182216:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.859535] [t155:182140:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.945356] [t155:182140:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.974181] [t155:182140:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.974355] [t155:182140:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.048199] [t155:182140:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.993035] [t154:79823:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.112517] [t154:79823:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.962224] [t154:79823:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.962383] [t154:79823:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027456] [t154:79823:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.921310] [t155:182186:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.028207] [t155:182186:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965233] [t155:182186:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965391] [t155:182186:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.018508] [t155:182186:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.840070] [t154:79758:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.929979] [t154:79758:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961857] [t154:79758:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.962049] [t154:79758:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027332] [t154:79758:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.573013] [t154:80598:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.664340] [t154:80598:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961577] [t154:80598:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961757] [t154:80598:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.026670] [t154:80598:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.996786] [t154:79818:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.117362] [t154:79818:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961044] [t154:79818:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961208] [t154:79818:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.001270] [t154:79818:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.596276] [t155:182936:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.711011] [t155:182936:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.970336] [t155:182936:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.970525] [t155:182936:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.048242] [t155:182936:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.984085] [t154:79811:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.083056] [t154:79811:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.980275] [t154:79811:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.980433] [t154:79811:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.051370] [t154:79811:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.580073] [t154:80607:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.680556] [t154:80607:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963656] [t154:80607:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963813] [t154:80607:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.019129] [t154:80607:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.580167] [t154:80606:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.680599] [t154:80606:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961072] [t154:80606:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961225] [t154:80606:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.024621] [t154:80606:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.996269] [t154:79817:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.114776] [t154:79817:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961134] [t154:79817:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961297] [t154:79817:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.025485] [t154:79817:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.978817] [t154:79804:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.092477] [t154:79804:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961763] [t154:79804:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961995] [t154:79804:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.026785] [t154:79804:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.571368] [t154:80604:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.664033] [t154:80604:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.970179] [t154:80604:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.970362] [t154:80604:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027612] [t154:80604:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.996127] [t154:79910:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.113271] [t154:79910:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.983846] [t154:79910:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.984017] [t154:79910:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.051769] [t154:79910:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.925949] [t154:79801:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.029761] [t154:79801:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961354] [t154:79801:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961534] [t154:79801:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027284] [t154:79801:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.437929] [t156:149943:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.522527] [t156:149943:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963515] [t156:149943:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963708] [t156:149943:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035257] [t156:149943:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.991122] [t154:79785:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.095550] [t154:79785:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.971309] [t154:79785:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.971464] [t154:79785:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.041509] [t154:79785:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.991855] [t154:79812:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.115966] [t154:79812:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961243] [t154:79812:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961399] [t154:79812:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.025920] [t154:79812:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.577738] [t154:80601:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.674485] [t154:80601:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.976818] [t154:80601:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.977011] [t154:80601:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.040936] [t154:80601:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.578811] [t154:80602:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.678705] [t154:80602:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.981082] [t154:80602:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.981289] [t154:80602:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.041469] [t154:80602:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.990303] [t154:79770:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.094040] [t154:79770:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961185] [t154:79770:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961356] [t154:79770:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.001284] [t154:79770:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.958427] [t154:79799:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.037454] [t154:79799:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.962200] [t154:79799:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.962393] [t154:79799:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027310] [t154:79799:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.912210] [t154:79797:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.990195] [t154:79797:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.962889] [t154:79797:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963064] [t154:79797:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027363] [t154:79797:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.927959] [t154:79803:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.033070] [t154:79803:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961340] [t154:79803:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961524] [t154:79803:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027276] [t154:79803:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371841.807285] [t154:79803:0] ucp_worker.c:1866 UCX INFO ep_cfg[3]: tag(dc_mlx5/mlx5_0:1); +[1723371838.047953] [t156:149169:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.154678] [t156:149169:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963946] [t156:149169:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.964133] [t156:149169:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.001445] [t156:149169:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.987246] [t156:149221:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.078872] [t156:149221:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963662] [t156:149221:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963824] [t156:149221:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.037998] [t156:149221:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.567103] [t154:80599:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.656113] [t154:80599:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.981812] [t154:80599:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.982014] [t154:80599:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.050063] [t154:80599:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.026863] [t156:149171:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.130629] [t156:149171:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.959639] [t156:149171:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.959831] [t156:149171:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035400] [t156:149171:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.830762] [t154:79757:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.911519] [t154:79757:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961275] [t154:79757:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961465] [t154:79757:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027066] [t154:79757:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.038558] [t156:149240:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.147736] [t156:149240:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.981276] [t156:149240:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.981461] [t156:149240:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.047436] [t156:149240:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.039484] [t156:149242:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.151567] [t156:149242:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963645] [t156:149242:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963847] [t156:149242:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035437] [t156:149242:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.571799] [t156:149947:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.658054] [t156:149947:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964039] [t156:149947:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.964242] [t156:149947:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.041043] [t156:149947:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.038484] [t156:149236:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.149400] [t156:149236:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963876] [t156:149236:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.964059] [t156:149236:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.036137] [t156:149236:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.040669] [t156:149238:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.151109] [t156:149238:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964003] [t156:149238:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.964190] [t156:149238:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.038952] [t156:149238:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.940223] [t156:149220:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.019889] [t156:149220:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963612] [t156:149220:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963771] [t156:149220:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.036137] [t156:149220:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.577752] [t154:80605:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.677611] [t154:80605:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.961293] [t154:80605:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.961470] [t154:80605:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.027072] [t154:80605:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.035103] [t156:149233:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.134579] [t156:149233:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964011] [t156:149233:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.964204] [t156:149233:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.038863] [t156:149233:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.755718] [t156:149157:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.852174] [t156:149157:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963647] [t156:149157:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963809] [t156:149157:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.037964] [t156:149157:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.037434] [t156:149163:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.154244] [t156:149163:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.968031] [t156:149163:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.968222] [t156:149163:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.042279] [t156:149163:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.511340] [t156:149956:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.604835] [t156:149956:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.973434] [t156:149956:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.973601] [t156:149956:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.047454] [t156:149956:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.574545] [t156:149948:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.686416] [t156:149948:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963684] [t156:149948:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963843] [t156:149948:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.039311] [t156:149948:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.574549] [t156:149954:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.675125] [t156:149954:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.966248] [t156:149954:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.966415] [t156:149954:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.040673] [t156:149954:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.982714] [t156:149223:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.073242] [t156:149223:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.959305] [t156:149223:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.959471] [t156:149223:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035372] [t156:149223:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371841.807417] [t156:149223:0] ucp_worker.c:1866 UCX INFO ep_cfg[3]: tag(dc_mlx5/mlx5_0:1); +[1723371838.031989] [t156:149241:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.126329] [t156:149241:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964176] [t156:149241:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.964366] [t156:149241:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.039792] [t156:149241:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.034525] [t156:149235:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.128066] [t156:149235:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.964306] [t156:149235:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.964508] [t156:149235:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.039715] [t156:149235:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371838.002098] [t156:149219:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.095656] [t156:149219:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.959197] [t156:149219:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.959371] [t156:149219:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035075] [t156:149219:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.573865] [t156:149942:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.686763] [t156:149942:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.959273] [t156:149942:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.959425] [t156:149942:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035407] [t156:149942:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.573803] [t156:149945:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.689057] [t156:149945:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965761] [t156:149945:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965919] [t156:149945:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.038080] [t156:149945:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.572691] [t156:149944:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.683860] [t156:149944:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963713] [t156:149944:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963874] [t156:149944:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035216] [t156:149944:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.514763] [t156:149958:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.606350] [t156:149958:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.959246] [t156:149958:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.959411] [t156:149958:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.034776] [t156:149958:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.573174] [t156:149946:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.688049] [t156:149946:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.973671] [t156:149946:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.973825] [t156:149946:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.043320] [t156:149946:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.573193] [t156:149959:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.686651] [t156:149959:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.965672] [t156:149959:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.965832] [t156:149959:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.038560] [t156:149959:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.980146] [t156:149218:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.071323] [t156:149218:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.982059] [t156:149218:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.982212] [t156:149218:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.041146] [t156:149218:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.864431] [t156:149158:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371837.948324] [t156:149158:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963941] [t156:149158:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.964101] [t156:149158:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.038932] [t156:149158:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371837.990035] [t156:149224:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371838.077243] [t156:149224:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.963584] [t156:149224:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.963742] [t156:149224:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.035431] [t156:149224:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723371839.574877] [t156:149957:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723371839.689548] [t156:149957:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723371839.966948] [t156:149957:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723371839.967102] [t156:149957:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723371840.040251] [t156:149957:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); diff --git a/QA/tests/neb-isobutene/neb-isobutene.out b/QA/tests/neb-isobutene/neb-isobutene.out index 5f5b48b4c5..06f2c34aeb 100644 --- a/QA/tests/neb-isobutene/neb-isobutene.out +++ b/QA/tests/neb-isobutene/neb-isobutene.out @@ -1,4 +1,10 @@ - argument 1 = neb-isobutene.nw +[1723372398.893449] [t153:116151:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.983353] [t153:116151:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.798034] [t153:116151:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.798250] [t153:116151:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.871619] [t153:116151:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); + argument 1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/neb-isobutene/neb-isobutene.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -81,6 +87,7 @@ string freeze1 .true. freezeN .true. nhist 5 + reset end task dft string ignore @@ -97,7 +104,7 @@ task dft neb ignore - Northwest Computational Chemistry Package (NWChem) 6.1.1 + Northwest Computational Chemistry Package (NWChem) 7.2.1 -------------------------------------------------------- @@ -105,7 +112,7 @@ task dft neb ignore Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2012 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -130,20 +137,21 @@ task dft neb ignore Job information --------------- - hostname = WE24397 - program = nwchem - date = Mon Mar 18 11:36:57 2013 + hostname = t153.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Sun Aug 11 03:33:22 2024 - compiled = Mon_Mar_18_10:23:39_2013 - source = /Users/bylaska/nwchem-releases/nwchem - nwchem branch = Development - nwchem revision = 23824 - ga revision = 10153 - input = neb-isobutene.nw + compiled = Sun_Aug_11_01:20:04_2024 + source = /nwchem + nwchem branch = 7.2.1 + nwchem revision = v7.2.0-beta1-1135-g56a11b4944 + ga revision = v5.8.2-165-gb9c55c74 + use scalapack = T + input = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/neb-isobutene/neb-isobutene.nw prefix = neb-isobutene. data base = ./neb-isobutene.db status = startup - nproc = 4 + nproc = 140 time left = -1s @@ -151,10 +159,10 @@ task dft neb ignore Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes + heap = 142647228 doubles = 1088.3 Mbytes + stack = 142647233 doubles = 1088.3 Mbytes + global = 81512704 doubles = 621.9 Mbytes (distinct from heap & stack) + total = 366807165 doubles = 2798.5 Mbytes verify = yes hardfail = no @@ -163,7 +171,7 @@ task dft neb ignore --------------------- 0 permanent = . - 0 scratch = . + 0 scratch = /big_scratch @@ -174,6 +182,9 @@ task dft neb ignore Isobutene rearrangement - NEB calculations ------------------------------------------ + library name resolved from: environment + library file name is: + Summary of "ao basis" -> "" (cartesian) @@ -191,6 +202,8 @@ task dft neb ignore ------ auto-z ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" @@ -242,7 +255,7 @@ task dft neb ignore 3 Stretch 1 4 1.09397 4 Stretch 1 5 1.09834 5 Stretch 2 6 1.51700 - 6 Stretch 2 10 1.33450 + 6 Stretch 2 10 1.33451 7 Stretch 6 7 1.09834 8 Stretch 6 8 1.09397 9 Stretch 6 9 1.09834 @@ -360,6 +373,8 @@ task dft neb ignore ------ auto-z ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 Geometry "endgeom" -> " " @@ -532,29 +547,31 @@ task dft neb ignore Isobutene rearrangement - NEB calculations - NEW NEB CHAIN, INITIALIZING + neb: NEW NEB CHAIN, INITIALIZING - Generating initial path by linear interpolation + number images = 5 - + neb_start (geometry) geometry --> - neb_end (endgeom) geometry + + neb_start (geometry) geometry --> neb_end (endgeom) geometry - Imposing neb_end (endgeom) geometry onto neb_start (geometry) geometry + initial rmsq = 2.091541 + imposed rmsq = 1.861568 - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.000180 - rms cartesian step threshold (xrms) = 0.000120 +neb: maximum gradient threshold (gmax) = 0.000450 +neb: rms gradient threshold (grms) = 0.000300 +neb: maximum cartesian step threshold (xmax) = 0.000180 +neb: rms cartesian step threshold (xrms) = 0.000120 - step size (stepsize) = 0.010000 - fixed trust radius (trust) = 0.100000 - maximum number of steps (maxiter) = 5 - number of images in path (nbeads) = 5 - number of histories (nhist) = 10 - number of atoms = 12 - NEB spring constant in a.u. (kbeads) = 0.001000 - NEB algorithm (algorithm) = 0 (Fixed Point ) - NEB movecs filename = neb-isobutene.movecs +neb: step size (stepsize) = 0.010000 +neb: fixed trust radius (trust) = 0.100000 +neb: maximum number of steps (maxiter) = 5 +neb: number of images in path (nbeads) = 5 +neb: number of histories (nhist) = 10 +neb: number of atoms = 12 +neb: system type = 0 +neb: NEB spring constant in a.u. (kbeads) = 0.001000 +neb: NEB algorithm (algorithm) = 3 (QN Fixed Point - Damped Verlet) +neb: NEB movecs filename = neb-isobutene.movecs +neb: First Replica = frozen +neb: Last Replica = frozen neb: Calculating Initial Path Energy @@ -598,6 +615,16 @@ task dft neb ignore + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + + Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -622,9 +649,9 @@ task dft neb ignore Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -653,7 +680,7 @@ task dft neb ignore Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -665,16 +692,12 @@ task dft neb ignore Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Superposition of Atomic Density Guess ------------------------------------- @@ -690,77 +713,96 @@ task dft neb ignore HOMO = -0.278406 LUMO = 0.048690 - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 172937 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.906D+05 #integrals = 8.738D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 922190 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3313094148 -2.76D+02 9.95D-03 3.81D-01 0.7 - d= 0,ls=0.0,diis 2 -156.3627312524 -3.14D-02 7.96D-03 8.03D-02 1.0 - d= 0,ls=0.0,diis 3 -156.3579965861 4.73D-03 4.66D-03 1.13D-01 1.3 - d= 0,ls=0.0,diis 4 -156.3732192155 -1.52D-02 2.30D-04 1.78D-04 1.6 - d= 0,ls=0.0,diis 5 -156.3732390022 -1.98D-05 1.13D-04 3.05D-05 1.9 + d= 0,ls=0.0,diis 1 -156.3313092203 -2.76D+02 9.95D-03 3.81D-01 2.2 + d= 0,ls=0.0,diis 2 -156.3627310055 -3.14D-02 7.96D-03 8.03D-02 2.2 + d= 0,ls=0.0,diis 3 -156.3579964340 4.73D-03 4.66D-03 1.13D-01 2.3 + d= 0,ls=0.0,diis 4 -156.3732190380 -1.52D-02 2.30D-04 1.78D-04 2.3 + d= 0,ls=0.0,diis 5 -156.3732388212 -1.98D-05 1.13D-04 3.05D-05 2.3 Resetting Diis - d= 0,ls=0.0,diis 6 -156.3732431832 -4.18D-06 1.49D-05 2.04D-07 2.2 - d= 0,ls=0.0,diis 7 -156.3732432164 -3.32D-08 3.90D-06 5.56D-09 2.5 + d= 0,ls=0.0,diis 6 -156.3732430016 -4.18D-06 1.48D-05 2.04D-07 2.4 + d= 0,ls=0.0,diis 7 -156.3732430348 -3.32D-08 3.90D-06 5.56D-09 2.4 - Total DFT energy = -156.373243216418 - One electron energy = -444.503404336501 - Coulomb energy = 193.516806863347 - Exchange-Corr. energy = -24.588177052891 + Total DFT energy = -156.373243034757 + One electron energy = -444.503406132000 + Coulomb energy = 193.516808682382 + Exchange-Corr. energy = -24.588176894765 Nuclear repulsion energy = 119.201531309626 - Numeric. integr. density = 31.999996997628 + Numeric. integr. density = 31.999996997287 - Total iterative time = 2.3s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013012D+01 + MO Center= 5.2D-03, 1.3D-01, 1.9D-03, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985518 2 C s 11 0.109937 2 C s + 15 -0.094795 2 C s 45 0.033127 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011319D+01 + MO Center= -2.7D-02, -6.8D-01, -1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697643 1 C s 25 -0.697649 6 C s + 2 0.081151 1 C s 26 -0.081151 6 C s + 6 -0.072216 1 C s 30 0.072217 6 C s + 16 -0.025819 2 C px + + Vector 3 Occ=2.000000D+00 E=-1.011269D+01 + MO Center= -2.7D-02, -6.8D-01, -1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696815 1 C s 25 0.696809 6 C s + 2 0.077930 1 C s 26 0.077930 6 C s + 6 -0.061184 1 C s 30 -0.061183 6 C s + 10 0.028179 2 C s + Vector 4 Occ=2.000000D+00 E=-1.010165D+01 MO Center= 5.8D-02, 1.5D+00, 2.1D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985099 10 C s + 40 0.985099 10 C s 41 0.106434 10 C s + 45 -0.080915 10 C s 15 0.025170 2 C s - Vector 5 Occ=2.000000D+00 E=-8.026566D-01 + Vector 5 Occ=2.000000D+00 E=-8.026565D-01 MO Center= 2.4D-03, 6.0D-02, 8.8D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.333155 2 C s 6 0.239406 1 C s - 30 0.239406 6 C s 45 0.199211 10 C s + 30 0.239406 6 C s 45 0.199210 10 C s 11 0.171770 2 C s 10 -0.162039 2 C s + 41 0.113922 10 C s 40 -0.103190 10 C s + 1 -0.099513 1 C s 25 -0.099513 6 C s - Vector 6 Occ=2.000000D+00 E=-6.902452D-01 + Vector 6 Occ=2.000000D+00 E=-6.902451D-01 MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.461694 1 C s 30 -0.461694 6 C s + 6 0.461693 1 C s 30 -0.461693 6 C s 1 -0.151368 1 C s 25 0.151368 6 C s + 2 0.143107 1 C s 26 -0.143107 6 C s + 12 -0.142103 2 C px 21 0.093281 4 H s + 36 -0.093281 8 H s 19 0.084707 3 H s Vector 7 Occ=2.000000D+00 E=-6.783660D-01 MO Center= 1.5D-02, 3.8D-01, 5.6D-03, r^2= 2.8D+00 @@ -769,39 +811,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.416773 10 C s 6 -0.292834 1 C s 30 -0.292834 6 C s 13 0.195960 2 C py 41 0.172649 10 C s 40 -0.163781 10 C s + 1 0.095769 1 C s 25 0.095769 6 C s + 49 0.094882 11 H s 51 0.094882 12 H s - Vector 8 Occ=2.000000D+00 E=-5.206209D-01 + Vector 8 Occ=2.000000D+00 E=-5.206207D-01 MO Center= 1.9D-02, 4.8D-01, 7.0D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464192 2 C s 45 -0.283506 10 C s + 15 0.464190 2 C s 45 -0.283506 10 C s 43 -0.213954 10 C py 6 -0.185792 1 C s - 30 -0.185792 6 C s + 30 -0.185792 6 C s 3 0.146500 1 C px + 27 -0.140540 6 C px 11 0.138913 2 C s + 10 -0.134608 2 C s 49 -0.126487 11 H s - Vector 9 Occ=2.000000D+00 E=-4.517936D-01 + Vector 9 Occ=2.000000D+00 E=-4.517935D-01 MO Center= 1.8D-02, 4.6D-01, 6.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.273618 10 C px 12 0.209014 2 C px 28 0.176597 6 C py 46 0.176844 10 C px - 4 -0.172383 1 C py 16 0.151829 2 C px + 4 -0.172383 1 C py 16 0.151828 2 C px + 49 -0.143813 11 H s 51 0.143813 12 H s + 32 0.115841 6 C py 50 -0.116357 11 H s - Vector 10 Occ=2.000000D+00 E=-4.432452D-01 + Vector 10 Occ=2.000000D+00 E=-4.432451D-01 MO Center= 5.3D-03, 1.3D-01, 2.0D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.235271 2 C py 43 -0.218630 10 C py 27 0.202516 6 C px 3 -0.194031 1 C px - 17 0.155643 2 C py 21 0.150684 4 H s - 36 0.150684 8 H s + 17 0.155642 2 C py 21 0.150684 4 H s + 36 0.150684 8 H s 31 0.141754 6 C px + 7 -0.135132 1 C px 47 -0.127272 10 C py - Vector 11 Occ=2.000000D+00 E=-4.296024D-01 + Vector 11 Occ=2.000000D+00 E=-4.296023D-01 MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.250874 1 C pz 29 0.250871 6 C pz 9 0.185102 1 C pz 33 0.185099 6 C pz - 14 0.159009 2 C pz + 14 0.159009 2 C pz 19 -0.137183 3 H s + 23 0.137086 5 H s 34 0.137143 7 H s + 38 -0.137126 9 H s 20 -0.126644 3 H s Vector 12 Occ=2.000000D+00 E=-3.842980D-01 MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00 @@ -811,170 +862,407 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.223248 1 C pz 33 -0.223244 6 C pz 19 -0.161641 3 H s 23 0.161465 5 H s 34 -0.161586 7 H s 38 0.161520 9 H s + 20 -0.146942 3 H s 24 0.146765 5 H s Vector 13 Occ=2.000000D+00 E=-3.691808D-01 MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.202257 1 C py 42 0.199676 10 C px + 4 0.202256 1 C py 42 0.199675 10 C px 28 -0.190515 6 C py 21 0.174331 4 H s - 36 -0.174331 8 H s 22 0.164859 4 H s - 37 -0.164859 8 H s 27 -0.160188 6 C px - 8 0.158910 1 C py + 36 -0.174331 8 H s 22 0.164860 4 H s + 37 -0.164860 8 H s 27 -0.160188 6 C px + 8 0.158909 1 C py 32 -0.149625 6 C py - Vector 14 Occ=2.000000D+00 E=-3.646683D-01 + Vector 14 Occ=2.000000D+00 E=-3.646681D-01 MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.275646 2 C py 43 -0.247637 10 C py 28 -0.232995 6 C py 4 -0.231134 1 C py 8 -0.188481 1 C py 32 -0.188887 6 C py - 17 0.173370 2 C py + 17 0.173371 2 C py 47 -0.136404 10 C py + 20 0.109166 3 H s 24 0.109380 5 H s Vector 15 Occ=2.000000D+00 E=-3.344744D-01 MO Center= 1.1D-02, 2.7D-01, 4.0D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.293019 2 C px 3 -0.242671 1 C px - 27 -0.235243 6 C px 16 0.202498 2 C px - 7 -0.192683 1 C px 31 -0.187363 6 C px - 42 -0.185408 10 C px 46 -0.157746 10 C px + 27 -0.235242 6 C px 16 0.202498 2 C px + 7 -0.192683 1 C px 31 -0.187362 6 C px + 42 -0.185408 10 C px 46 -0.157747 10 C px 50 0.153449 11 H s 52 -0.153449 12 H s - Vector 16 Occ=2.000000D+00 E=-2.417056D-01 + Vector 16 Occ=2.000000D+00 E=-2.417055D-01 MO Center= 2.5D-02, 6.3D-01, 9.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.377680 10 C pz 44 0.348768 10 C pz 18 0.311076 2 C pz 14 0.309002 2 C pz + 20 0.125168 3 H s 24 -0.125108 5 H s + 35 -0.125144 7 H s 39 0.125133 9 H s + 5 -0.083225 1 C pz 29 -0.083225 6 C pz - Vector 17 Occ=0.000000D+00 E= 3.568653D-02 + Vector 17 Occ=0.000000D+00 E= 3.568670D-02 MO Center= 2.2D-02, 5.6D-01, 8.2D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.639317 10 C pz 18 0.616686 2 C pz + 48 -0.639317 10 C pz 18 0.616687 2 C pz 14 0.374315 2 C pz 44 -0.343149 10 C pz - 20 0.260014 3 H s 24 -0.259729 5 H s - 35 -0.259920 7 H s 39 0.259823 9 H s + 20 0.260013 3 H s 24 -0.259728 5 H s + 35 -0.259919 7 H s 39 0.259822 9 H s + 9 0.104701 1 C pz 33 0.104690 6 C pz - Vector 18 Occ=0.000000D+00 E= 1.199218D-01 + Vector 18 Occ=0.000000D+00 E= 1.199227D-01 MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.236311 1 C s 30 1.236311 6 C s - 22 -0.695914 4 H s 37 -0.695914 8 H s - 45 0.662110 10 C s 20 -0.620549 3 H s - 24 -0.620743 5 H s 35 -0.620615 7 H s - 39 -0.620677 9 H s 50 -0.526011 11 H s + 6 1.236309 1 C s 30 1.236309 6 C s + 22 -0.695920 4 H s 37 -0.695920 8 H s + 45 0.662116 10 C s 20 -0.620546 3 H s + 24 -0.620739 5 H s 35 -0.620611 7 H s + 39 -0.620673 9 H s 50 -0.526011 11 H s - Vector 19 Occ=0.000000D+00 E= 1.580381D-01 + Vector 19 Occ=0.000000D+00 E= 1.580386D-01 MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.780462 4 H s 37 -0.780462 8 H s - 8 0.757918 1 C py 32 0.733624 6 C py - 20 0.660857 3 H s 24 0.660533 5 H s - 35 0.661294 7 H s 39 0.660096 9 H s - 47 0.471413 10 C py 50 -0.453286 11 H s + 22 -0.780451 4 H s 37 -0.780451 8 H s + 8 0.757916 1 C py 32 0.733622 6 C py + 20 0.660860 3 H s 24 0.660536 5 H s + 35 0.661298 7 H s 39 0.660100 9 H s + 47 0.471418 10 C py 50 -0.453295 11 H s Vector 20 Occ=0.000000D+00 E= 1.658959D-01 MO Center= 2.7D-02, 6.7D-01, 9.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.956481 11 H s 52 -0.956481 12 H s - 46 0.824679 10 C px 31 0.559374 6 C px - 7 0.545494 1 C px 6 0.536761 1 C s - 30 -0.536762 6 C s 22 0.515783 4 H s - 37 -0.515782 8 H s 16 0.399296 2 C px + 46 0.824680 10 C px 31 0.559380 6 C px + 7 0.545499 1 C px 6 0.536741 1 C s + 30 -0.536742 6 C s 22 0.515795 4 H s + 37 -0.515794 8 H s 16 0.399293 2 C px - Vector 21 Occ=0.000000D+00 E= 1.828990D-01 + Vector 21 Occ=0.000000D+00 E= 1.828992D-01 MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.639316 1 C s 30 -1.639314 6 C s - 22 -0.812080 4 H s 37 0.812078 8 H s + 6 1.639325 1 C s 30 -1.639323 6 C s + 22 -0.812081 4 H s 37 0.812080 8 H s 20 -0.757958 3 H s 24 -0.756716 5 H s 35 0.757291 7 H s 39 0.757382 9 H s - 7 -0.330914 1 C px 31 -0.317467 6 C px + 7 -0.330909 1 C px 31 -0.317462 6 C px - Vector 22 Occ=0.000000D+00 E= 1.945025D-01 + Vector 22 Occ=0.000000D+00 E= 1.945026D-01 MO Center= 5.2D-02, 1.3D+00, 1.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.849438 10 C s 50 -1.092248 11 H s - 52 -1.092236 12 H s 6 -0.819531 1 C s - 30 -0.819535 6 C s 22 0.718984 4 H s - 37 0.718988 8 H s 17 -0.467950 2 C py - 47 0.363544 10 C py 8 -0.242836 1 C py + 45 1.849439 10 C s 50 -1.092245 11 H s + 52 -1.092233 12 H s 6 -0.819526 1 C s + 30 -0.819530 6 C s 22 0.718990 4 H s + 37 0.718994 8 H s 17 -0.467953 2 C py + 47 0.363537 10 C py 8 -0.242842 1 C py - Vector 23 Occ=0.000000D+00 E= 1.975997D-01 + Vector 23 Occ=0.000000D+00 E= 1.976004D-01 MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.977956 1 C pz 33 0.977904 6 C pz - 20 0.937378 3 H s 24 -0.937994 5 H s - 35 -0.937668 7 H s 39 0.937737 9 H s - 18 -0.572115 2 C pz 5 0.280205 1 C pz - 29 0.280181 6 C pz 48 0.239506 10 C pz + 9 0.977955 1 C pz 33 0.977904 6 C pz + 20 0.937377 3 H s 24 -0.937993 5 H s + 35 -0.937668 7 H s 39 0.937736 9 H s + 18 -0.572115 2 C pz 5 0.280206 1 C pz + 29 0.280182 6 C pz 48 0.239505 10 C pz - Vector 24 Occ=0.000000D+00 E= 2.036181D-01 + Vector 24 Occ=0.000000D+00 E= 2.036195D-01 MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.991582 3 H s 24 -0.992544 5 H s - 35 0.991872 7 H s 39 -0.992244 9 H s - 9 0.940369 1 C pz 33 -0.940371 6 C pz - 5 0.243732 1 C pz 29 -0.243729 6 C pz + 20 0.991581 3 H s 24 -0.992544 5 H s + 35 0.991871 7 H s 39 -0.992243 9 H s + 9 0.940368 1 C pz 33 -0.940370 6 C pz + 5 0.243733 1 C pz 29 -0.243729 6 C pz + 7 0.092617 1 C px 31 -0.092764 6 C px - Vector 25 Occ=0.000000D+00 E= 2.354610D-01 + Vector 25 Occ=0.000000D+00 E= 2.354614D-01 MO Center= 8.4D-03, 2.1D-01, 3.3D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.052055 4 H s 37 -1.052055 8 H s + 22 1.052046 4 H s 37 -1.052046 8 H s 8 -0.881437 1 C py 32 0.858598 6 C py - 50 -0.748910 11 H s 52 0.748910 12 H s - 46 -0.634516 10 C px 20 -0.491755 3 H s - 24 -0.491167 5 H s 35 0.492207 7 H s + 50 -0.748914 11 H s 52 0.748915 12 H s + 46 -0.634520 10 C px 20 -0.491759 3 H s + 24 -0.491170 5 H s 35 0.492211 7 H s - Vector 26 Occ=0.000000D+00 E= 2.484677D-01 + Vector 26 Occ=0.000000D+00 E= 2.484682D-01 MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.837194 2 C s 6 -1.078608 1 C s - 30 -1.078608 6 C s 7 -1.022478 1 C px - 31 0.989264 6 C px 17 -0.709746 2 C py - 45 -0.702447 10 C s 32 -0.453601 6 C py - 8 -0.376054 1 C py 47 0.363803 10 C py + 15 2.837200 2 C s 6 -1.078608 1 C s + 30 -1.078607 6 C s 7 -1.022476 1 C px + 31 0.989262 6 C px 17 -0.709739 2 C py + 45 -0.702452 10 C s 32 -0.453601 6 C py + 8 -0.376054 1 C py 47 0.363810 10 C py - Vector 27 Occ=0.000000D+00 E= 3.447339D-01 + Vector 27 Occ=0.000000D+00 E= 3.447342D-01 MO Center= 9.0D-03, 2.2D-01, 3.3D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.336437 2 C px 46 -1.471719 10 C px - 6 1.121766 1 C s 30 -1.121767 6 C s - 50 -1.105568 11 H s 52 1.105568 12 H s - 32 -0.997817 6 C py 7 0.981943 1 C px - 8 0.925098 1 C py 31 0.905047 6 C px + 16 2.336435 2 C px 46 -1.471718 10 C px + 6 1.121765 1 C s 30 -1.121765 6 C s + 50 -1.105567 11 H s 52 1.105567 12 H s + 32 -0.997817 6 C py 7 0.981942 1 C px + 8 0.925098 1 C py 31 0.905046 6 C px - Vector 28 Occ=0.000000D+00 E= 4.363933D-01 + Vector 28 Occ=0.000000D+00 E= 4.363943D-01 MO Center= 4.7D-02, 1.2D+00, 1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.065904 2 C py 47 2.878341 10 C py - 45 -2.848963 10 C s 15 2.338625 2 C s - 31 -0.876405 6 C px 7 0.842930 1 C px - 22 0.642757 4 H s 37 0.642758 8 H s + 17 3.065897 2 C py 47 2.878338 10 C py + 45 -2.848956 10 C s 15 2.338622 2 C s + 31 -0.876403 6 C px 7 0.842928 1 C px + 22 0.642758 4 H s 37 0.642759 8 H s 8 -0.451520 1 C py 50 -0.432786 11 H s - Vector 29 Occ=0.000000D+00 E= 6.483991D-01 + Vector 29 Occ=0.000000D+00 E= 6.483988D-01 MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.561326 6 C px 7 0.528149 1 C px - 27 0.458407 6 C px 3 -0.435881 1 C px - 8 -0.435499 1 C py 32 -0.393513 6 C py + 31 -0.561319 6 C px 7 0.528143 1 C px + 27 0.458402 6 C px 3 -0.435876 1 C px + 8 -0.435500 1 C py 32 -0.393515 6 C py 21 0.361264 4 H s 36 0.361264 8 H s - 43 -0.347729 10 C py 4 0.298663 1 C py + 43 -0.347735 10 C py 4 0.298663 1 C py + + Vector 30 Occ=0.000000D+00 E= 6.927537D-01 + MO Center= -3.6D-03, -8.9D-02, -1.3D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.788277 10 C px 32 -0.782759 6 C py + 8 0.746908 1 C py 16 0.508731 2 C px + 7 0.495990 1 C px 28 0.462873 6 C py + 4 -0.436957 1 C py 31 0.434836 6 C px + 42 0.380522 10 C px 3 -0.354408 1 C px + + Vector 31 Occ=0.000000D+00 E= 7.018751D-01 + MO Center= 1.4D-02, 3.5D-01, 5.0D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 -0.624408 10 C pz 9 0.589252 1 C pz + 33 0.589160 6 C pz 48 0.568745 10 C pz + 14 -0.562288 2 C pz 5 -0.312317 1 C pz + 29 -0.312269 6 C pz 19 0.236862 3 H s + 23 -0.236282 5 H s 34 -0.236865 7 H s + + Vector 32 Occ=0.000000D+00 E= 7.101754D-01 + MO Center= -9.3D-03, -2.3D-01, -3.3D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.095196 2 C py 7 0.927991 1 C px + 31 -0.898519 6 C px 15 -0.722365 2 C s + 3 -0.535567 1 C px 45 -0.520700 10 C s + 43 0.516169 10 C py 27 0.506272 6 C px + 32 0.403054 6 C py 28 -0.385963 6 C py + + Vector 33 Occ=0.000000D+00 E= 7.681682D-01 + MO Center= -2.0D-02, -5.1D-01, -7.3D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.039811 1 C pz 33 -1.039855 6 C pz + 5 -0.606798 1 C pz 29 0.606830 6 C pz + 19 0.321159 3 H s 23 -0.320798 5 H s + 34 0.321006 7 H s 38 -0.320950 9 H s + 7 0.103324 1 C px 31 -0.102853 6 C px + + Vector 34 Occ=0.000000D+00 E= 8.129291D-01 + MO Center= 3.2D-02, 7.9D-01, 1.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.982769 10 C pz 44 -0.854798 10 C pz + 18 -0.587728 2 C pz 14 0.492762 2 C pz + 19 -0.242746 3 H s 23 0.242662 5 H s + 34 0.242660 7 H s 38 -0.242749 9 H s + 9 -0.212129 1 C pz 33 -0.212125 6 C pz + + Vector 35 Occ=0.000000D+00 E= 8.423198D-01 + MO Center= -5.2D-03, -1.3D-01, -1.8D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.333523 2 C px 7 0.852389 1 C px + 31 0.823051 6 C px 12 -0.776344 2 C px + 32 -0.399328 6 C py 21 0.397001 4 H s + 36 -0.397001 8 H s 8 0.334749 1 C py + 3 -0.329702 1 C px 27 -0.321638 6 C px + + Vector 36 Occ=0.000000D+00 E= 8.486012D-01 + MO Center= 6.1D-02, 1.5D+00, 2.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.797447 10 C py 49 -0.649305 11 H s + 51 -0.649306 12 H s 43 -0.569045 10 C py + 45 0.532730 10 C s 13 -0.464565 2 C py + 32 0.386037 6 C py 8 0.383736 1 C py + 28 -0.177669 6 C py 4 -0.172610 1 C py + + Vector 37 Occ=0.000000D+00 E= 9.012689D-01 + MO Center= -8.6D-03, -2.1D-01, -3.0D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.190356 2 C py 45 -1.466182 10 C s + 8 -1.093392 1 C py 32 -1.051147 6 C py + 6 0.795431 1 C s 30 0.795430 6 C s + 22 0.606183 4 H s 37 0.606183 8 H s + 31 -0.591156 6 C px 4 0.505009 1 C py + + Vector 38 Occ=0.000000D+00 E= 9.301838D-01 + MO Center= -9.7D-03, -2.4D-01, -3.7D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.467549 1 C pz 18 -1.462524 2 C pz + 33 1.467674 6 C pz 14 0.661429 2 C pz + 5 -0.607605 1 C pz 29 -0.607631 6 C pz + 20 0.549574 3 H s 24 -0.549956 5 H s + 35 -0.550055 7 H s 39 0.549475 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.717045D-01 + MO Center= -3.1D-02, -7.7D-01, -1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.177193 2 C py 45 -0.770526 10 C s + 19 0.490184 3 H s 23 0.490160 5 H s + 34 0.490176 7 H s 38 0.490168 9 H s + 13 -0.458099 2 C py 47 0.424875 10 C py + 31 -0.410926 6 C px 20 -0.389614 3 H s + + Vector 40 Occ=0.000000D+00 E= 9.940770D-01 + MO Center= 1.5D-03, 3.7D-02, 5.1D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.359266 2 C px 8 1.249422 1 C py + 32 -1.204350 6 C py 22 -0.773116 4 H s + 37 0.773116 8 H s 46 -0.773457 10 C px + 6 0.703475 1 C s 30 -0.703475 6 C s + 50 -0.695289 11 H s 52 0.695289 12 H s + + Vector 41 Occ=0.000000D+00 E= 1.043954D+00 + MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.783119 2 C pz 20 0.646628 3 H s + 24 -0.648520 5 H s 35 -0.646457 7 H s + 39 0.648690 9 H s 19 -0.565884 3 H s + 23 0.566069 5 H s 34 0.565817 7 H s + 38 -0.566136 9 H s 14 -0.447302 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053013D+00 + MO Center= 4.3D-02, 1.1D+00, 1.6D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.863390 10 C px 50 1.315236 11 H s + 52 -1.315237 12 H s 42 -0.929371 10 C px + 8 0.721674 1 C py 32 -0.696128 6 C py + 22 -0.493735 4 H s 37 0.493734 8 H s + 49 -0.399960 11 H s 51 0.399960 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.076831D+00 + MO Center= -5.2D-02, -1.3D+00, -2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.960575 3 H s 24 -0.960134 5 H s + 35 0.960006 7 H s 39 -0.960705 9 H s + 9 0.691794 1 C pz 33 -0.691876 6 C pz + 19 -0.585412 3 H s 23 0.584392 5 H s + 34 -0.584601 7 H s 38 0.585205 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.085552D+00 + MO Center= -6.9D-03, -1.7D-01, -1.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.763759 4 H s 36 -0.763759 8 H s + 46 -0.732968 10 C px 16 -0.678432 2 C px + 22 -0.572498 4 H s 37 0.572498 8 H s + 8 -0.491006 1 C py 32 0.485501 6 C py + 42 0.355343 10 C px 23 -0.291538 5 H s + + Vector 45 Occ=0.000000D+00 E= 1.110010D+00 + MO Center= 1.1D-02, 2.8D-01, 4.2D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.942708 4 H s 37 0.942708 8 H s + 47 0.780117 10 C py 21 -0.764196 4 H s + 36 -0.764196 8 H s 50 -0.622653 11 H s + 52 -0.622654 12 H s 43 -0.490244 10 C py + 45 0.406520 10 C s 27 0.357711 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.143155D+00 + MO Center= -3.6D-02, -9.0D-01, -1.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.987768 6 C px 7 0.979390 1 C px + 22 0.822381 4 H s 37 -0.822381 8 H s + 6 -0.541390 1 C s 30 0.541391 6 C s + 3 -0.503201 1 C px 27 -0.500630 6 C px + 19 -0.479164 3 H s 23 -0.479761 5 H s + + Vector 47 Occ=0.000000D+00 E= 1.167230D+00 + MO Center= 9.7D-03, 2.4D-01, 3.6D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.318679 2 C py 47 1.690502 10 C py + 45 -1.651560 10 C s 13 -0.808352 2 C py + 50 -0.731836 11 H s 52 -0.731836 12 H s + 31 -0.725466 6 C px 7 0.720828 1 C px + 15 0.721834 2 C s 6 0.667107 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423011D+00 + MO Center= 2.0D-02, 5.0D-01, 7.3D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.277850 10 C s 41 -1.249030 10 C s + 11 -0.929924 2 C s 17 -0.934240 2 C py + 15 0.902997 2 C s 50 -0.608794 11 H s + 52 -0.608794 12 H s 2 -0.542070 1 C s + 26 -0.542070 6 C s 6 0.515968 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.516268D+00 + MO Center= 2.9D-02, 7.1D-01, 1.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.006545 2 C px 46 -2.793886 10 C px + 6 1.379585 1 C s 30 -1.379584 6 C s + 32 -0.830168 6 C py 12 -0.823673 2 C px + 8 0.802478 1 C py 50 -0.731860 11 H s + 52 0.731859 12 H s 49 -0.653325 11 H s + + Vector 50 Occ=0.000000D+00 E= 1.743792D+00 + MO Center= 1.8D-02, 4.4D-01, 6.5D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.751898 10 C s 17 -1.994574 2 C py + 6 -1.887542 1 C s 30 -1.887542 6 C s + 15 -1.828816 2 C s 41 -1.316008 10 C s + 47 -1.191359 10 C py 2 0.937522 1 C s + 26 0.937522 6 C s 11 0.728921 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.912792D+00 + MO Center= -1.9D-03, -4.7D-02, -6.2D-04, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.924913 2 C s 6 -2.694593 1 C s + 30 -2.694592 6 C s 45 -2.158713 10 C s + 11 -1.618863 2 C s 2 0.962703 1 C s + 26 0.962702 6 C s 47 0.696708 10 C py + 32 -0.536787 6 C py 8 -0.510964 1 C py + + Vector 52 Occ=0.000000D+00 E= 2.030876D+00 + MO Center= -2.8D-02, -7.0D-01, -1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.052645 1 C s 30 -4.052645 6 C s + 16 2.908317 2 C px 2 -1.489560 1 C s + 26 1.489560 6 C s 46 -1.109902 10 C px + 7 0.729553 1 C px 31 0.693884 6 C px + 32 -0.473413 6 C py 20 -0.466139 3 H s center of mass @@ -985,7 +1273,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------ 201.196423322045 0.342063825592 19.037135197264 0.342063825592 216.739320386373 -3.315896106285 - 19.037135197264 -3.315896106285 391.522915830328 + 19.037135197264 -3.315896106285 391.522915830327 Multipole analysis of the density --------------------------------- @@ -995,18 +1283,79 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 1 1 0 0 -0.007882 -0.003941 -0.003941 0.000000 - 1 0 1 0 -0.197001 -0.098500 -0.098500 -0.000000 + 1 0 1 0 -0.197003 -0.098501 -0.098501 0.000000 1 0 0 1 -0.002911 -0.001455 -0.001455 -0.000000 - 2 2 0 0 -18.855830 -76.172902 -76.172902 133.489973 - 2 1 1 0 -0.006488 0.150941 0.150941 -0.308371 - 2 1 0 1 -0.201925 5.955277 5.955277 -12.112479 - 2 0 2 0 -19.092108 -70.214168 -70.214168 121.336229 - 2 0 1 1 0.034136 -1.021120 -1.021120 2.076375 - 2 0 0 2 -20.874036 -16.642308 -16.642308 12.410579 + 2 2 0 0 -18.855832 -76.172903 -76.172903 133.489973 + 2 1 1 0 -0.006488 0.150942 0.150942 -0.308371 + 2 1 0 1 -0.201924 5.955277 5.955277 -12.112479 + 2 0 2 0 -19.092105 -70.214167 -70.214167 121.336229 + 2 0 1 1 0.034135 -1.021120 -1.021120 2.076375 + 2 0 0 2 -20.874030 -16.642305 -16.642305 12.410579 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -1043,12 +1392,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.01 | ---------------------------------------- neb: finished bead 1 - neb: final energy -156.37324321641793 + neb: final energy -156.37324303475660 neb: running bead 2 NWChem DFT Module @@ -1058,6 +1407,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -1074,9 +1433,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1105,7 +1464,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -1117,304 +1476,564 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 3.2 - Time prior to 1st pass: 3.2 + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216101 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152451 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2392740939 -2.77D+02 1.24D-02 2.57D-01 3.7 - d= 0,ls=0.0,diis 2 -156.2910562072 -5.18D-02 4.35D-03 1.54D-02 4.1 - d= 0,ls=0.0,diis 3 -156.2906101460 4.46D-04 2.16D-03 2.13D-02 4.4 - d= 0,ls=0.0,diis 4 -156.2933971608 -2.79D-03 3.63D-04 2.84D-04 4.7 - d= 0,ls=0.0,diis 5 -156.2934181047 -2.09D-05 1.90D-04 1.18D-04 5.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2934346027 -1.65D-05 2.99D-05 1.40D-06 5.3 - d= 0,ls=0.0,diis 7 -156.2934348414 -2.39D-07 6.60D-06 2.21D-08 5.6 + d= 0,ls=0.0,diis 1 -156.2392739889 -2.77D+02 1.24D-02 2.57D-01 2.8 + d= 0,ls=0.0,diis 2 -156.2910560858 -5.18D-02 4.35D-03 1.54D-02 2.9 + d= 0,ls=0.0,diis 3 -156.2906100222 4.46D-04 2.16D-03 2.13D-02 2.9 + d= 0,ls=0.0,diis 4 -156.2933970533 -2.79D-03 3.63D-04 2.84D-04 3.0 + d= 0,ls=0.0,diis 5 -156.2934179966 -2.09D-05 1.90D-04 1.18D-04 3.0 + d= 0,ls=0.0,diis 6 -156.2934344951 -1.65D-05 2.99D-05 1.40D-06 3.0 + d= 0,ls=0.0,diis 7 -156.2934347337 -2.39D-07 4.61D-06 2.21D-08 3.1 - Total DFT energy = -156.293434841404 - One electron energy = -448.283697771620 - Coulomb energy = 195.395879269898 - Exchange-Corr. energy = -24.593162506846 + Total DFT energy = -156.293434733731 + One electron energy = -448.283698859154 + Coulomb energy = 195.395880440482 + Exchange-Corr. energy = -24.593162482223 Nuclear repulsion energy = 121.187546167164 - Numeric. integr. density = 31.999976918418 + Numeric. integr. density = 31.999976918375 - Total iterative time = 2.4s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008380D+01 + Vector 1 Occ=2.000000D+00 E=-1.013205D+01 + MO Center= 1.2D+00, -7.0D-01, 6.4D-02, r^2= 7.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.975194 6 C s 10 -0.145922 2 C s + 26 0.109982 6 C s 30 -0.090311 6 C s + 15 0.030829 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013008D+01 + MO Center= 7.4D-02, 3.5D-02, 2.6D-02, r^2= 7.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.975079 2 C s 25 0.146037 6 C s + 11 0.110283 2 C s 15 -0.095355 2 C s + 45 0.031808 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011149D+01 + MO Center= -1.3D+00, -6.9D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986052 1 C s 2 0.112756 1 C s + 6 -0.096027 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008383D+01 MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985433 10 C s + 40 0.985433 10 C s 41 0.106844 10 C s + 45 -0.081519 10 C s - Vector 5 Occ=2.000000D+00 E=-8.251269D-01 + Vector 5 Occ=2.000000D+00 E=-8.251277D-01 MO Center= 1.9D-01, -9.9D-02, -1.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363452 2 C s 30 0.260944 6 C s - 6 0.192374 1 C s 11 0.169007 2 C s - 10 -0.167127 2 C s 45 0.154554 10 C s + 15 0.363457 2 C s 30 0.260920 6 C s + 6 0.192384 1 C s 11 0.169007 2 C s + 10 -0.167128 2 C s 45 0.154565 10 C s + 25 -0.116630 6 C s 26 0.116275 6 C s + 41 0.096581 10 C s 2 0.089216 1 C s - Vector 6 Occ=2.000000D+00 E=-6.997834D-01 + Vector 6 Occ=2.000000D+00 E=-6.997837D-01 MO Center= -5.0D-01, -5.9D-01, 9.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.539943 1 C s 30 -0.354447 6 C s - 1 -0.177243 1 C s 2 0.167540 1 C s - 12 -0.159911 2 C px + 6 0.539965 1 C s 30 -0.354402 6 C s + 1 -0.177249 1 C s 2 0.167546 1 C s + 12 -0.159908 2 C px 25 0.118163 6 C s + 26 -0.113183 6 C s 21 0.107064 4 H s + 19 0.103967 3 H s 23 0.100624 5 H s - Vector 7 Occ=2.000000D+00 E=-6.715221D-01 + Vector 7 Occ=2.000000D+00 E=-6.715244D-01 MO Center= 2.3D-01, 4.9D-01, -9.7D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.422414 10 C s 30 -0.329393 6 C s + 45 0.422417 10 C s 30 -0.329433 6 C s 13 0.208996 2 C py 41 0.179741 10 C s - 40 -0.172545 10 C s 6 -0.167624 1 C s + 40 -0.172543 10 C s 6 -0.167557 1 C s + 25 0.108488 6 C s 15 0.106168 2 C s + 26 -0.106402 6 C s 49 0.104479 11 H s - Vector 8 Occ=2.000000D+00 E=-5.250545D-01 + Vector 8 Occ=2.000000D+00 E=-5.250513D-01 MO Center= 4.0D-01, 3.7D-02, 9.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.455402 2 C s 30 -0.272107 6 C s - 45 -0.251514 10 C s 27 -0.190640 6 C px - 6 -0.172458 1 C s 43 -0.159770 10 C py + 15 0.455413 2 C s 30 -0.272125 6 C s + 45 -0.251515 10 C s 27 -0.190619 6 C px + 6 -0.172457 1 C s 43 -0.159788 10 C py + 3 0.140926 1 C px 34 -0.120953 7 H s + 36 -0.120020 8 H s 10 -0.118894 2 C s - Vector 9 Occ=2.000000D+00 E=-4.696123D-01 + Vector 9 Occ=2.000000D+00 E=-4.696103D-01 MO Center= 3.1D-01, -3.9D-01, 4.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.207207 6 C pz 34 0.172610 7 H s - 28 -0.164395 6 C py 12 -0.158947 2 C px - 33 0.156586 6 C pz + 29 0.207201 6 C pz 34 0.172601 7 H s + 28 -0.164369 6 C py 12 -0.158948 2 C px + 33 0.156580 6 C pz 42 -0.147208 10 C px + 3 0.129126 1 C px 16 -0.123395 2 C px + 35 0.122732 7 H s 4 0.117414 1 C py - Vector 10 Occ=2.000000D+00 E=-4.506233D-01 - MO Center= 1.2D-01, 3.1D-01, 1.7D-02, r^2= 3.3D+00 + Vector 10 Occ=2.000000D+00 E=-4.506230D-01 + MO Center= 1.1D-01, 3.1D-01, 1.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.240724 10 C py 13 0.223943 2 C py - 27 0.204065 6 C px 45 -0.188673 10 C s - 17 0.166404 2 C py 4 0.157338 1 C py + 43 -0.240729 10 C py 13 0.223955 2 C py + 27 0.204057 6 C px 45 -0.188665 10 C s + 17 0.166415 2 C py 4 0.157318 1 C py + 36 0.140270 8 H s 31 0.132863 6 C px + 3 -0.127514 1 C px 21 0.127786 4 H s - Vector 11 Occ=2.000000D+00 E=-4.306656D-01 - MO Center= -4.1D-01, -1.7D-01, 3.7D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.306693D-01 + MO Center= -4.1D-01, -1.7D-01, 3.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.247177 1 C pz 9 0.182980 1 C pz - 42 0.178194 10 C px 23 0.169629 5 H s + 5 0.247174 1 C pz 9 0.182979 1 C pz + 42 0.178208 10 C px 23 0.169635 5 H s + 24 0.144946 5 H s 12 0.144083 2 C px + 49 -0.124282 11 H s 14 0.122431 2 C pz + 39 -0.119933 9 H s 46 0.117205 10 C px - Vector 12 Occ=2.000000D+00 E=-3.940507D-01 + Vector 12 Occ=2.000000D+00 E=-3.940536D-01 MO Center= -4.1D-01, -3.2D-01, -8.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.244178 1 C pz 9 0.194221 1 C pz - 19 -0.191486 3 H s 29 -0.186247 6 C pz - 20 -0.173358 3 H s 33 -0.166942 6 C pz + 5 0.244179 1 C pz 9 0.194221 1 C pz + 19 -0.191487 3 H s 29 -0.186254 6 C pz + 20 -0.173361 3 H s 33 -0.166949 6 C pz + 43 0.149432 10 C py 4 0.128686 1 C py + 42 -0.127127 10 C px 13 -0.124616 2 C py - Vector 13 Occ=2.000000D+00 E=-3.725493D-01 + Vector 13 Occ=2.000000D+00 E=-3.725485D-01 MO Center= -5.0D-01, -3.0D-01, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.226373 1 C py 21 -0.213351 4 H s - 3 0.206285 1 C px 22 -0.201372 4 H s - 27 0.201519 6 C px 8 -0.183590 1 C py - 7 0.168244 1 C px + 4 -0.226381 1 C py 21 -0.213331 4 H s + 3 0.206245 1 C px 22 -0.201351 4 H s + 27 0.201509 6 C px 8 -0.183597 1 C py + 7 0.168216 1 C px 23 0.144841 5 H s + 36 0.144124 8 H s 37 0.143073 8 H s - Vector 14 Occ=2.000000D+00 E=-3.462064D-01 + Vector 14 Occ=2.000000D+00 E=-3.462073D-01 MO Center= 8.9D-02, 1.7D-01, 1.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.213845 1 C px 12 -0.195609 2 C px - 52 0.190895 12 H s 42 0.185149 10 C px - 4 0.177689 1 C py 13 -0.175479 2 C py - 51 0.165033 12 H s 7 0.162970 1 C px - 37 0.157039 8 H s 46 0.151353 10 C px + 3 0.213868 1 C px 12 -0.195629 2 C px + 52 0.190879 12 H s 42 0.185135 10 C px + 4 0.177668 1 C py 13 -0.175460 2 C py + 51 0.165020 12 H s 7 0.162989 1 C px + 37 0.157061 8 H s 46 0.151347 10 C px - Vector 15 Occ=2.000000D+00 E=-3.311244D-01 + Vector 15 Occ=2.000000D+00 E=-3.311239D-01 MO Center= 4.0D-01, -1.0D-01, -8.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.272311 6 C py 32 0.210811 6 C py - 39 -0.197931 9 H s 12 0.167376 2 C px - 14 0.152987 2 C pz + 28 0.272321 6 C py 32 0.210821 6 C py + 39 -0.197943 9 H s 12 0.167376 2 C px + 14 0.152989 2 C pz 50 0.144949 11 H s + 35 -0.135884 7 H s 42 -0.134104 10 C px + 18 0.131075 2 C pz 49 0.131023 11 H s - Vector 16 Occ=2.000000D+00 E=-2.093959D-01 + Vector 16 Occ=2.000000D+00 E=-2.094011D-01 MO Center= 2.5D-01, 5.1D-01, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.389817 10 C pz 44 0.345266 10 C pz - 18 0.293205 2 C pz 14 0.249460 2 C pz - 39 0.234713 9 H s 33 -0.171430 6 C pz + 48 0.389819 10 C pz 44 0.345272 10 C pz + 18 0.293197 2 C pz 14 0.249453 2 C pz + 39 0.234726 9 H s 33 -0.171422 6 C pz + 29 -0.148309 6 C pz 32 -0.127005 6 C py + 38 0.119962 9 H s 28 -0.117913 6 C py - Vector 17 Occ=0.000000D+00 E= 4.215017D-02 + Vector 17 Occ=0.000000D+00 E= 4.214487D-02 MO Center= 3.8D-02, 3.6D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.662719 2 C pz 48 -0.591047 10 C pz - 39 0.542990 9 H s 20 0.419749 3 H s - 14 0.377554 2 C pz 44 -0.293334 10 C pz - 35 -0.153889 7 H s 45 0.151847 10 C s + 18 0.662693 2 C pz 48 -0.591008 10 C pz + 39 0.543181 9 H s 20 0.419781 3 H s + 14 0.377543 2 C pz 44 -0.293317 10 C pz + 35 -0.153806 7 H s 45 0.151822 10 C s + 9 0.142691 1 C pz 6 -0.139537 1 C s - Vector 18 Occ=0.000000D+00 E= 5.175928D-02 + Vector 18 Occ=0.000000D+00 E= 5.175558D-02 MO Center= 8.7D-01, -7.5D-01, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.025200 9 H s 30 -0.882575 6 C s - 33 0.535820 6 C pz 35 0.428959 7 H s - 32 0.391143 6 C py 6 -0.290683 1 C s - 24 0.248871 5 H s 29 0.240651 6 C pz - 45 -0.241367 10 C s 20 0.178063 3 H s + 39 1.025106 9 H s 30 -0.882582 6 C s + 33 0.535845 6 C pz 35 0.428935 7 H s + 32 0.391116 6 C py 6 -0.290648 1 C s + 24 0.248890 5 H s 29 0.240662 6 C pz + 45 -0.241398 10 C s 20 0.177979 3 H s - Vector 19 Occ=0.000000D+00 E= 1.349890D-01 + Vector 19 Occ=0.000000D+00 E= 1.349912D-01 MO Center= 1.1D-01, 9.9D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.312180 1 C s 37 -1.019610 8 H s - 22 -0.919319 4 H s 30 0.684032 6 C s - 52 -0.663670 12 H s 45 0.571079 10 C s - 31 0.566357 6 C px 24 -0.539600 5 H s - 47 0.518000 10 C py 50 -0.449882 11 H s + 6 1.312319 1 C s 37 -1.019478 8 H s + 22 -0.919396 4 H s 30 0.683901 6 C s + 52 -0.663671 12 H s 45 0.571123 10 C s + 31 0.566305 6 C px 24 -0.539653 5 H s + 47 0.518004 10 C py 50 -0.449930 11 H s - Vector 20 Occ=0.000000D+00 E= 1.683633D-01 + Vector 20 Occ=0.000000D+00 E= 1.683659D-01 MO Center= 4.2D-01, -6.7D-01, 3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.079343 7 H s 24 0.901368 5 H s - 37 -0.857282 8 H s 33 -0.748656 6 C pz - 8 0.641924 1 C py 32 0.584718 6 C py - 6 -0.573412 1 C s 20 0.461968 3 H s - 50 0.427090 11 H s 39 -0.418978 9 H s + 35 1.079101 7 H s 24 0.901569 5 H s + 37 -0.857368 8 H s 33 -0.748528 6 C pz + 8 0.642057 1 C py 32 0.584690 6 C py + 6 -0.573611 1 C s 20 0.462113 3 H s + 50 0.426985 11 H s 39 -0.418943 9 H s - Vector 21 Occ=0.000000D+00 E= 1.725842D-01 - MO Center= -8.5D-01, 1.8D-01, 2.9D-01, r^2= 4.9D+00 + Vector 21 Occ=0.000000D+00 E= 1.725823D-01 + MO Center= -8.5D-01, 1.9D-01, 2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.025797 5 H s 22 0.978311 4 H s - 50 0.909953 11 H s 7 0.737359 1 C px - 46 0.683530 10 C px 52 -0.678148 12 H s - 8 -0.591117 1 C py 6 0.418960 1 C s - 31 0.301303 6 C px 9 0.279150 1 C pz + 24 -1.025738 5 H s 22 0.978245 4 H s + 50 0.910013 11 H s 7 0.737382 1 C px + 46 0.683561 10 C px 52 -0.678181 12 H s + 8 -0.591054 1 C py 6 0.419059 1 C s + 31 0.301313 6 C px 9 0.279098 1 C pz - Vector 22 Occ=0.000000D+00 E= 1.846363D-01 + Vector 22 Occ=0.000000D+00 E= 1.846384D-01 MO Center= 1.5D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.689631 1 C s 30 -1.234776 6 C s - 35 1.227239 7 H s 20 -0.992934 3 H s - 22 -0.661967 4 H s 37 0.616377 8 H s - 33 -0.604018 6 C pz 24 -0.536716 5 H s - 45 -0.337511 10 C s 31 -0.333961 6 C px + 6 1.689546 1 C s 30 -1.234511 6 C s + 35 1.227272 7 H s 20 -0.993084 3 H s + 22 -0.661924 4 H s 37 0.616173 8 H s + 33 -0.604089 6 C pz 24 -0.536336 5 H s + 45 -0.337861 10 C s 31 -0.333988 6 C px - Vector 23 Occ=0.000000D+00 E= 2.029615D-01 + Vector 23 Occ=0.000000D+00 E= 2.029628D-01 MO Center= 5.5D-01, 1.1D+00, 1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.824252 10 C s 30 -1.254491 6 C s - 52 -1.206371 12 H s 50 -1.040359 11 H s - 37 0.753985 8 H s 6 -0.599258 1 C s - 35 0.556119 7 H s 17 -0.521440 2 C py - 47 0.453868 10 C py 15 0.393964 2 C s + 45 1.824198 10 C s 30 -1.254731 6 C s + 52 -1.206301 12 H s 50 -1.040317 11 H s + 37 0.754113 8 H s 6 -0.598954 1 C s + 35 0.556392 7 H s 17 -0.521407 2 C py + 47 0.453802 10 C py 15 0.393823 2 C s - Vector 24 Occ=0.000000D+00 E= 2.107952D-01 + Vector 24 Occ=0.000000D+00 E= 2.107916D-01 MO Center= -1.1D+00, -8.4D-01, -1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.501314 3 H s 9 1.274166 1 C pz - 24 -0.902455 5 H s 22 -0.749942 4 H s - 15 0.644089 2 C s 45 -0.562257 10 C s - 30 -0.483100 6 C s 18 -0.372991 2 C pz - 5 0.330427 1 C pz 8 0.305802 1 C py + 20 1.501188 3 H s 9 1.274134 1 C pz + 24 -0.902536 5 H s 22 -0.750010 4 H s + 15 0.644089 2 C s 45 -0.562219 10 C s + 30 -0.483343 6 C s 18 -0.372949 2 C pz + 5 0.330421 1 C pz 8 0.305775 1 C py - Vector 25 Occ=0.000000D+00 E= 2.426819D-01 + Vector 25 Occ=0.000000D+00 E= 2.426833D-01 MO Center= -3.7D-02, 2.5D-01, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.967875 4 H s 50 -0.921459 11 H s - 37 -0.901172 8 H s 35 0.881296 7 H s - 8 -0.863613 1 C py 52 0.794813 12 H s - 32 0.773808 6 C py 46 -0.722570 10 C px - 24 -0.684850 5 H s 6 -0.577695 1 C s + 22 0.967852 4 H s 50 -0.921426 11 H s + 37 -0.901229 8 H s 35 0.881362 7 H s + 8 -0.863571 1 C py 52 0.794808 12 H s + 32 0.773861 6 C py 46 -0.722554 10 C px + 24 -0.684831 5 H s 6 -0.577639 1 C s - Vector 26 Occ=0.000000D+00 E= 2.652018D-01 + Vector 26 Occ=0.000000D+00 E= 2.652021D-01 MO Center= -3.5D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.924785 2 C s 7 -1.149502 1 C px - 6 -1.135775 1 C s 31 0.978527 6 C px - 30 -0.953553 6 C s 45 -0.777066 10 C s - 50 0.641831 11 H s 17 -0.630392 2 C py - 8 -0.490345 1 C py 46 0.452155 10 C px + 15 2.924777 2 C s 7 -1.149509 1 C px + 6 -1.135819 1 C s 31 0.978486 6 C px + 30 -0.953509 6 C s 45 -0.777052 10 C s + 50 0.641832 11 H s 17 -0.630365 2 C py + 8 -0.490393 1 C py 46 0.452193 10 C px - Vector 27 Occ=0.000000D+00 E= 3.602782D-01 + Vector 27 Occ=0.000000D+00 E= 3.602807D-01 MO Center= 4.4D-01, -1.1D-03, -6.0D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.585752 2 C px 30 -1.818873 6 C s - 46 -1.381684 10 C px 31 1.285463 6 C px - 15 1.265313 2 C s 32 -1.245506 6 C py - 6 1.064292 1 C s 52 1.013244 12 H s - 50 -1.005683 11 H s 7 0.898659 1 C px + 16 2.585734 2 C px 30 -1.818887 6 C s + 46 -1.381653 10 C px 31 1.285474 6 C px + 15 1.265431 2 C s 32 -1.245521 6 C py + 6 1.064260 1 C s 52 1.013220 12 H s + 50 -1.005661 11 H s 7 0.898635 1 C px - Vector 28 Occ=0.000000D+00 E= 4.393363D-01 + Vector 28 Occ=0.000000D+00 E= 4.393362D-01 MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.132697 2 C py 45 -2.789416 10 C s - 47 2.793013 10 C py 15 2.011403 2 C s - 31 -1.178236 6 C px 37 0.772598 8 H s - 7 0.758675 1 C px 30 0.696203 6 C s - 22 0.629086 4 H s 8 -0.559959 1 C py + 17 3.132694 2 C py 45 -2.789388 10 C s + 47 2.792992 10 C py 15 2.011345 2 C s + 31 -1.178272 6 C px 37 0.772614 8 H s + 7 0.758672 1 C px 30 0.696233 6 C s + 22 0.629084 4 H s 8 -0.559967 1 C py - Vector 29 Occ=0.000000D+00 E= 6.436655D-01 + Vector 29 Occ=0.000000D+00 E= 6.436659D-01 MO Center= -1.4D-01, -6.4D-01, 8.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.622014 6 C px 7 -0.545661 1 C px - 27 -0.496034 6 C px 8 0.483339 1 C py - 3 0.439719 1 C px 21 -0.389438 4 H s - 15 0.317531 2 C s 4 -0.310515 1 C py - 36 -0.300202 8 H s 43 0.288846 10 C py + 31 0.621966 6 C px 7 -0.545649 1 C px + 27 -0.496013 6 C px 8 0.483372 1 C py + 3 0.439710 1 C px 21 -0.389442 4 H s + 15 0.317514 2 C s 4 -0.310532 1 C py + 36 -0.300193 8 H s 43 0.288864 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.821589D-01 + MO Center= -3.8D-01, -1.5D-01, -4.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.651263 1 C px 32 -0.614892 6 C py + 46 -0.545374 10 C px 8 0.500692 1 C py + 17 0.502062 2 C py 3 -0.453547 1 C px + 9 -0.448584 1 C pz 28 0.430485 6 C py + 4 -0.394304 1 C py 42 0.356353 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.182568D-01 + MO Center= -5.2D-01, -4.7D-02, 1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.681359 1 C px 9 0.679770 1 C pz + 44 -0.475867 10 C pz 8 0.459493 1 C py + 17 0.443821 2 C py 48 0.411817 10 C pz + 3 -0.401078 1 C px 14 -0.401612 2 C pz + 19 0.377093 3 H s 5 -0.371531 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293349D-01 + MO Center= 4.3D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.788536 6 C px 17 0.754055 2 C py + 9 -0.526090 1 C pz 15 -0.518975 2 C s + 32 0.509566 6 C py 7 0.485589 1 C px + 28 -0.485347 6 C py 27 0.442803 6 C px + 43 0.427086 10 C py 45 -0.404955 10 C s + + Vector 33 Occ=0.000000D+00 E= 7.817076D-01 + MO Center= 5.4D-01, -7.1D-02, 4.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.074395 6 C pz 17 -0.738885 2 C py + 29 -0.678831 6 C pz 48 0.616346 10 C pz + 9 -0.500994 1 C pz 44 -0.489622 10 C pz + 31 0.447130 6 C px 45 0.432374 10 C s + 18 -0.405110 2 C pz 5 0.285431 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.981864D-01 + MO Center= 5.4D-01, -3.5D-01, -1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.177569 2 C py 8 -0.781722 1 C py + 39 0.781945 9 H s 45 -0.646433 10 C s + 38 -0.576277 9 H s 18 0.564521 2 C pz + 9 -0.560529 1 C pz 30 0.559032 6 C s + 46 0.554396 10 C px 36 -0.420358 8 H s + + Vector 35 Occ=0.000000D+00 E= 8.128858D-01 + MO Center= 3.6D-01, 4.0D-01, -2.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.725204 2 C py 44 -0.715322 10 C pz + 48 0.711989 10 C pz 33 -0.691753 6 C pz + 45 -0.591397 10 C s 31 -0.510122 6 C px + 39 -0.509103 9 H s 29 0.448084 6 C pz + 18 -0.331029 2 C pz 8 -0.321786 1 C py + + Vector 36 Occ=0.000000D+00 E= 8.607301D-01 + MO Center= -1.2D-01, 4.7D-01, 5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.126000 2 C px 31 0.770961 6 C px + 17 -0.715933 2 C py 49 0.582842 11 H s + 12 -0.557890 2 C px 7 0.511669 1 C px + 47 -0.503987 10 C py 30 -0.434409 6 C s + 8 0.419643 1 C py 13 0.410683 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.675943D-01 + MO Center= 4.0D-02, 5.9D-01, 1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.930839 2 C px 47 0.714024 10 C py + 7 0.665820 1 C px 51 -0.578383 12 H s + 12 -0.491682 2 C px 13 -0.459684 2 C py + 8 0.441312 1 C py 17 0.428632 2 C py + 43 -0.428285 10 C py 33 -0.341884 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.092670D-01 + MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.214751 1 C pz 18 -1.192413 2 C pz + 17 1.017086 2 C py 33 0.857665 6 C pz + 16 -0.816464 2 C px 8 -0.766740 1 C py + 45 -0.700373 10 C s 24 -0.671288 5 H s + 30 0.659489 6 C s 14 0.616572 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.796283D-01 + MO Center= 7.8D-01, -3.4D-02, -1.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.051760 6 C py 37 -0.998910 8 H s + 16 -0.941197 2 C px 46 0.889974 10 C px + 52 -0.765949 12 H s 6 -0.719252 1 C s + 18 0.681370 2 C pz 39 0.657873 9 H s + 33 -0.598408 6 C pz 35 0.553789 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.003932D+00 + MO Center= -6.5D-01, -5.6D-01, -1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.487405 1 C py 22 -1.009949 4 H s + 20 0.784350 3 H s 30 -0.775771 6 C s + 7 -0.740406 1 C px 4 -0.722638 1 C py + 17 -0.722356 2 C py 16 0.697386 2 C px + 32 -0.574678 6 C py 45 0.544939 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.027009D+00 + MO Center= 4.3D-01, -3.9D-01, 3.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.058372 7 H s 46 0.830147 10 C px + 17 -0.746174 2 C py 32 0.747433 6 C py + 16 -0.723703 2 C px 34 -0.712769 7 H s + 50 0.665669 11 H s 6 -0.584200 1 C s + 37 -0.572838 8 H s 33 -0.554750 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.065253D+00 + MO Center= 3.5D-02, 2.6D-01, 5.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.380496 10 C px 52 -1.131238 12 H s + 50 0.980266 11 H s 24 0.849183 5 H s + 35 -0.778364 7 H s 37 0.756061 8 H s + 42 -0.695208 10 C px 32 -0.633986 6 C py + 20 -0.563143 3 H s 9 -0.505936 1 C pz + + Vector 43 Occ=0.000000D+00 E= 1.079885D+00 + MO Center= -6.3D-01, -4.0D-01, -1.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.056386 3 H s 46 0.843425 10 C px + 24 -0.838618 5 H s 52 -0.757067 12 H s + 19 -0.664801 3 H s 23 0.661849 5 H s + 50 0.662567 11 H s 9 0.530568 1 C pz + 5 -0.517492 1 C pz 39 -0.512144 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.092080D+00 + MO Center= -9.9D-01, -3.7D-01, 1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.907680 4 H s 22 -0.773980 4 H s + 46 -0.677598 10 C px 32 0.556376 6 C py + 23 -0.492015 5 H s 16 -0.435941 2 C px + 20 0.415209 3 H s 19 -0.412219 3 H s + 31 0.406728 6 C px 24 0.384579 5 H s + + Vector 45 Occ=0.000000D+00 E= 1.138464D+00 + MO Center= 2.2D-01, -6.3D-01, 2.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.338113 6 C px 17 -1.211118 2 C py + 37 -0.892773 8 H s 35 -0.852607 7 H s + 16 0.796747 2 C px 22 0.691569 4 H s + 47 -0.680650 10 C py 34 0.662280 7 H s + 45 0.578637 10 C s 7 0.569093 1 C px + + Vector 46 Occ=0.000000D+00 E= 1.140206D+00 + MO Center= -8.1D-02, 4.1D-01, -1.5D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.280525 10 C py 50 -0.964408 11 H s + 22 0.848812 4 H s 17 0.842963 2 C py + 7 0.739467 1 C px 52 -0.691846 12 H s + 32 0.647482 6 C py 43 -0.610384 10 C py + 36 -0.598694 8 H s 37 0.522988 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.221293D+00 + MO Center= 5.4D-01, -2.0D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.283785 2 C py 45 -1.895550 10 C s + 30 1.189318 6 C s 47 1.185933 10 C py + 15 0.870472 2 C s 32 -0.858266 6 C py + 6 0.853113 1 C s 13 -0.732842 2 C py + 7 0.715639 1 C px 33 0.608881 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.461001D+00 + MO Center= -1.0D-01, 4.5D-01, -8.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.632774 10 C s 17 -1.299086 2 C py + 41 -1.235140 10 C s 16 -1.218591 2 C px + 11 -0.820213 2 C s 30 0.799318 6 C s + 52 -0.740147 12 H s 2 -0.675275 1 C s + 46 0.641245 10 C px 7 -0.596172 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.494862D+00 + MO Center= 1.8D-02, 7.7D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.141907 2 C px 46 -2.595139 10 C px + 30 -2.440403 6 C s 6 1.693382 1 C s + 45 1.105488 10 C s 50 -0.895971 11 H s + 12 -0.781382 2 C px 8 0.716024 1 C py + 17 -0.707721 2 C py 32 -0.709891 6 C py + + Vector 50 Occ=0.000000D+00 E= 1.761332D+00 + MO Center= 5.0D-01, -1.8D-01, 4.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.138221 6 C s 6 2.349373 1 C s + 26 -1.531780 6 C s 45 -1.503947 10 C s + 15 -1.342791 2 C s 17 1.011591 2 C py + 2 -0.973198 1 C s 41 0.786296 10 C s + 32 0.659395 6 C py 37 -0.614255 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.829392D+00 + MO Center= 2.2D-01, 3.0D-01, 1.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.664023 2 C s 45 -3.654046 10 C s + 30 -2.558066 6 C s 11 -1.581004 2 C s + 16 1.484361 2 C px 17 1.289459 2 C py + 47 1.176895 10 C py 6 1.158809 1 C s + 41 1.012836 10 C s 32 -0.761748 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.040788D+00 + MO Center= -5.0D-01, -5.7D-01, 2.8D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.692803 1 C s 15 -2.424003 2 C s + 16 2.174159 2 C px 30 -2.089564 6 C s + 2 -1.655010 1 C s 26 0.975441 6 C s + 11 0.953315 2 C s 7 0.863096 1 C px + 45 0.859917 10 C s 32 -0.554476 6 C py center of mass @@ -1425,7 +2044,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------ 189.531348845988 -8.805687091639 7.527882936587 -8.805687091639 213.382901250279 18.896554166309 - 7.527882936587 18.896554166309 371.361540610318 + 7.527882936587 18.896554166309 371.361540610317 Multipole analysis of the density --------------------------------- @@ -1434,19 +2053,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.009970 -0.554793 -0.554793 1.099616 - 1 0 1 0 -0.285192 0.834218 0.834218 -1.953628 - 1 0 0 1 0.078999 -0.255301 -0.255301 0.589601 + 1 1 0 0 -0.009881 -0.554748 -0.554748 1.099616 + 1 0 1 0 -0.285264 0.834182 0.834182 -1.953628 + 1 0 0 1 0.079200 -0.255201 -0.255201 0.589601 - 2 2 0 0 -18.882412 -73.889136 -73.889136 128.895860 - 2 1 1 0 0.306201 -3.069212 -3.069212 6.444625 - 2 1 0 1 0.188903 2.723898 2.723898 -5.258892 - 2 0 2 0 -20.247880 -65.861786 -65.861786 111.475692 - 2 0 1 1 -0.407463 5.448330 5.448330 -11.304122 - 2 0 0 2 -20.582750 -17.631499 -17.631499 14.680248 + 2 2 0 0 -18.882061 -73.888960 -73.888960 128.895860 + 2 1 1 0 0.306066 -3.069279 -3.069279 6.444625 + 2 1 0 1 0.189070 2.723981 2.723981 -5.258892 + 2 0 2 0 -20.247890 -65.861791 -65.861791 111.475692 + 2 0 1 1 -0.407628 5.448247 5.448247 -11.304122 + 2 0 0 2 -20.583001 -17.631625 -17.631625 14.680248 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -1467,28 +2147,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.399558 -1.301792 0.252316 -0.005630 -0.003999 -0.006582 - 2 C 0.091685 0.098903 0.047503 0.043276 -0.058400 -0.039697 - 3 H -2.798006 -2.305478 -1.477451 0.001878 0.007283 0.011290 + 1 C -2.399558 -1.301792 0.252316 -0.005630 -0.004002 -0.006586 + 2 C 0.091685 0.098903 0.047503 0.043274 -0.058394 -0.039700 + 3 H -2.798006 -2.305478 -1.477451 0.001878 0.007284 0.011293 4 H -3.952291 -0.024354 0.616530 0.004904 -0.006909 -0.000446 - 5 H -2.346630 -2.682513 1.763506 -0.000984 0.006542 -0.006967 - 6 C 2.364966 -1.363853 0.122875 -0.006909 0.002347 0.086676 - 7 H 2.494608 -2.747596 1.616963 0.003651 0.021152 0.012649 - 8 H 4.102422 -0.265616 -0.021762 0.001629 -0.002933 -0.003842 - 9 H 1.605903 -1.494408 -2.277493 -0.050498 0.046915 -0.049171 - 10 C 0.179789 2.600014 -0.298557 -0.001251 -0.008717 -0.015877 - 11 H -1.415911 3.803864 0.050861 0.010650 -0.002829 0.012049 - 12 H 1.988225 3.562842 -0.426371 -0.000715 -0.000452 -0.000083 + 5 H -2.346630 -2.682513 1.763506 -0.000984 0.006541 -0.006966 + 6 C 2.364966 -1.363853 0.122875 -0.006917 0.002346 0.086661 + 7 H 2.494608 -2.747596 1.616963 0.003652 0.021151 0.012656 + 8 H 4.102422 -0.265616 -0.021762 0.001632 -0.002931 -0.003840 + 9 H 1.605903 -1.494408 -2.277493 -0.050495 0.046915 -0.049163 + 10 C 0.179789 2.600014 -0.298557 -0.001251 -0.008720 -0.015873 + 11 H -1.415911 3.803864 0.050861 0.010652 -0.002830 0.012048 + 12 H 1.988225 3.562842 -0.426371 -0.000714 -0.000452 -0.000083 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.29343484140384 + neb: final energy -156.29343473373058 neb: running bead 3 NWChem DFT Module @@ -1498,6 +2178,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -1514,9 +2204,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1545,7 +2235,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -1557,336 +2247,588 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 6.3 - Time prior to 1st pass: 6.3 + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216101 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.965D+05 #integrals = 8.936D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152451 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 31.999961801434 + Grid integrated density: 31.999961800949 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.0618144745 -2.78D+02 2.31D-02 3.14D-01 7.1 - Grid integrated density: 31.999959706243 + d= 0,ls=0.0,diis 1 -156.0618162236 -2.78D+02 2.31D-02 3.14D-01 3.4 + Grid integrated density: 31.999959704962 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.1609802288 -9.92D-02 1.49D-02 1.64D-02 7.4 - Grid integrated density: 31.999960446494 + d= 0,ls=0.0,diis 2 -156.1609984570 -9.92D-02 1.48D-02 1.63D-02 3.5 + Grid integrated density: 31.999960444584 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.1440626358 1.69D-02 6.83D-03 1.72D-01 7.7 - Grid integrated density: 31.999960169463 + d= 0,ls=0.0,diis 3 -156.1442508713 1.67D-02 6.81D-03 1.71D-01 3.5 + Grid integrated density: 31.999960168946 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.1700335346 -2.60D-02 2.52D-03 3.68D-03 8.0 - Grid integrated density: 31.999959959699 + d= 0,ls=0.0,diis 4 -156.1700367714 -2.58D-02 2.53D-03 3.65D-03 3.5 + Grid integrated density: 31.999959958896 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.1704202490 -3.87D-04 2.03D-03 4.70D-03 8.3 - Grid integrated density: 31.999959973895 + d= 0,ls=0.0,diis 5 -156.1704209190 -3.84D-04 2.03D-03 4.69D-03 3.6 + Grid integrated density: 31.999959973143 Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1713108927 -8.91D-04 7.55D-04 4.04D-04 8.7 - Grid integrated density: 31.999959987670 + d= 0,ls=0.0,diis 6 -156.1713107260 -8.90D-04 7.55D-04 4.04D-04 3.6 + Grid integrated density: 31.999959986971 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.1713938099 -8.29D-05 6.70D-04 9.32D-05 9.0 - Grid integrated density: 31.999959987171 + d= 0,ls=0.0,diis 7 -156.1713937377 -8.30D-05 4.70D-04 9.28D-05 3.6 + Grid integrated density: 31.999959986320 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 8 -156.1712725554 1.21D-04 6.58D-04 8.45D-04 9.3 - Grid integrated density: 31.999959984416 + d= 0,ls=0.0,diis 8 -156.1714139303 -2.02D-05 3.24D-05 2.36D-06 3.7 + Grid integrated density: 31.999959984644 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 9 -156.1714091354 -1.37D-04 6.39D-05 2.86D-05 9.6 - Grid integrated density: 31.999959985097 + d= 0,ls=0.0,diis 9 -156.1714142925 -3.62D-07 1.39D-05 1.60D-07 3.7 + Grid integrated density: 31.999959985390 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 10 -156.1714126898 -3.55D-06 1.29D-04 7.58D-06 9.9 - Grid integrated density: 31.999959987268 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 11 -156.1714144178 -1.73D-06 2.15D-05 2.07D-07 10.2 - Grid integrated density: 31.999959986193 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 12 -156.1714144606 -4.28D-08 9.98D-07 1.15D-09 10.6 + d= 0,ls=0.0,diis 10 -156.1714143246 -3.21D-08 1.79D-06 3.27D-09 3.8 - Total DFT energy = -156.171414460603 - One electron energy = -449.315862384799 - Coulomb energy = 195.905591704997 - Exchange-Corr. energy = -24.573502233930 + Total DFT energy = -156.171414324551 + One electron energy = -449.316096704671 + Coulomb energy = 195.905846815544 + Exchange-Corr. energy = -24.573522888553 Nuclear repulsion energy = 121.812358453129 - Numeric. integr. density = 31.999959986193 + Numeric. integr. density = 31.999959985390 - Total iterative time = 4.3s + Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.016982D+01 + MO Center= 9.2D-02, -2.5D-02, 4.8D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986594 2 C s 11 0.114926 2 C s + 15 -0.111787 2 C s 30 0.030910 6 C s + 45 0.030915 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012229D+01 + MO Center= -1.2D+00, -7.4D-01, 1.5D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986272 1 C s 2 0.112871 1 C s + 6 -0.096317 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.008693D+01 + MO Center= 1.2D+00, -5.7D-01, 2.2D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.950285 6 C s 40 -0.261805 10 C s + 26 0.104192 6 C s 30 -0.079332 6 C s + 41 -0.029637 10 C s 45 0.025083 10 C s + Vector 4 Occ=2.000000D+00 E=-1.008649D+01 MO Center= 2.1D-01, 1.1D+00, -2.9D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.949988 10 C s 25 0.262322 6 C s + 40 0.950208 10 C s 25 0.261524 6 C s + 41 0.103623 10 C s 45 -0.077396 10 C s + 26 0.027590 6 C s - Vector 5 Occ=2.000000D+00 E=-8.455202D-01 + Vector 5 Occ=2.000000D+00 E=-8.455205D-01 MO Center= 1.0D-01, -4.7D-02, -4.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468403 2 C s 6 0.194837 1 C s - 10 -0.180136 2 C s 11 0.173577 2 C s + 15 0.468406 2 C s 6 0.194831 1 C s + 10 -0.180136 2 C s 11 0.173578 2 C s + 30 0.137011 6 C s 45 0.136427 10 C s + 26 0.099288 6 C s 41 0.099106 10 C s + 25 -0.093224 6 C s 40 -0.093029 10 C s - Vector 6 Occ=2.000000D+00 E=-7.088630D-01 + Vector 6 Occ=2.000000D+00 E=-7.088615D-01 MO Center= -7.4D-01, -4.9D-01, 8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562724 1 C s 1 -0.186159 1 C s + 6 0.562723 1 C s 1 -0.186160 1 C s 2 0.177025 1 C s 30 -0.163174 6 C s - 45 -0.161712 10 C s 12 -0.155610 2 C px + 45 -0.161709 10 C s 12 -0.155611 2 C px + 19 0.113427 3 H s 21 0.110205 4 H s + 23 0.110126 5 H s 15 -0.101346 2 C s - Vector 7 Occ=2.000000D+00 E=-6.631091D-01 + Vector 7 Occ=2.000000D+00 E=-6.631090D-01 MO Center= 5.0D-01, 2.1D-01, 7.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.388957 6 C s 45 -0.389137 10 C s - 13 -0.206846 2 C py 26 0.150812 6 C s - 41 -0.151079 10 C s + 13 -0.206847 2 C py 26 0.150812 6 C s + 41 -0.151079 10 C s 25 -0.149073 6 C s + 40 0.149336 10 C s 12 0.116008 2 C px + 34 0.100045 7 H s 49 -0.099942 11 H s - Vector 8 Occ=2.000000D+00 E=-5.286278D-01 + Vector 8 Occ=2.000000D+00 E=-5.286273D-01 MO Center= 3.5D-01, 1.2D-01, 6.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.489344 2 C s 30 -0.312262 6 C s - 45 -0.312258 10 C s 6 -0.167658 1 C s - 43 -0.158840 10 C py + 15 0.489343 2 C s 30 -0.312263 6 C s + 45 -0.312259 10 C s 6 -0.167659 1 C s + 43 -0.158840 10 C py 3 0.140638 1 C px + 27 -0.137505 6 C px 36 -0.113086 8 H s + 51 -0.112985 12 H s 34 -0.109548 7 H s - Vector 9 Occ=2.000000D+00 E=-4.778972D-01 + Vector 9 Occ=2.000000D+00 E=-4.778969D-01 MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.173136 2 C px 16 -0.169408 2 C px - 3 0.162269 1 C px 14 0.155019 2 C pz + 12 -0.173135 2 C px 16 -0.169406 2 C px + 3 0.162269 1 C px 14 0.155020 2 C pz + 42 -0.147484 10 C px 19 -0.145924 3 H s + 4 0.128538 1 C py 18 0.128172 2 C pz + 6 -0.127276 1 C s 5 0.123627 1 C pz - Vector 10 Occ=2.000000D+00 E=-4.508045D-01 + Vector 10 Occ=2.000000D+00 E=-4.508035D-01 MO Center= 3.5D-02, -3.6D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.206730 1 C py 27 0.202721 6 C px - 13 0.191234 2 C py 43 -0.177176 10 C py - 30 0.169350 6 C s 45 -0.169604 10 C s - 17 0.154476 2 C py + 4 0.206724 1 C py 27 0.202725 6 C px + 13 0.191237 2 C py 43 -0.177178 10 C py + 30 0.169350 6 C s 45 -0.169603 10 C s + 17 0.154477 2 C py 8 0.146684 1 C py + 23 -0.129312 5 H s 21 0.127879 4 H s - Vector 11 Occ=2.000000D+00 E=-4.380613D-01 + Vector 11 Occ=2.000000D+00 E=-4.380602D-01 MO Center= -5.6D-01, -3.8D-01, 6.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.275138 1 C pz 9 0.212674 1 C pz + 5 0.275133 1 C pz 9 0.212670 1 C pz + 19 -0.149235 3 H s 28 0.148619 6 C py + 12 0.134088 2 C px 20 -0.132480 3 H s + 21 0.115506 4 H s 23 0.113400 5 H s + 14 0.111211 2 C pz 43 -0.110520 10 C py - Vector 12 Occ=2.000000D+00 E=-3.808725D-01 + Vector 12 Occ=2.000000D+00 E=-3.808710D-01 MO Center= -5.8D-01, -3.4D-01, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.247274 1 C py 13 -0.212040 2 C py - 8 0.204109 1 C py 43 0.200898 10 C py - 27 -0.183905 6 C px 21 0.181312 4 H s - 23 -0.182050 5 H s 22 0.176573 4 H s - 24 -0.177264 5 H s + 4 0.247275 1 C py 13 -0.212037 2 C py + 8 0.204112 1 C py 43 0.200896 10 C py + 27 -0.183900 6 C px 21 0.181313 4 H s + 23 -0.182052 5 H s 22 0.176573 4 H s + 24 -0.177266 5 H s 17 -0.143391 2 C py - Vector 13 Occ=2.000000D+00 E=-3.610775D-01 + Vector 13 Occ=2.000000D+00 E=-3.610777D-01 MO Center= -1.2D-01, -2.7D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.248941 9 H s 5 0.210013 1 C pz - 19 -0.183472 3 H s 20 -0.179704 3 H s - 9 0.177599 1 C pz 14 -0.168092 2 C pz - 18 -0.159370 2 C pz 38 0.158153 9 H s - 44 -0.150176 10 C pz + 39 0.248946 9 H s 5 0.210019 1 C pz + 19 -0.183475 3 H s 20 -0.179708 3 H s + 9 0.177604 1 C pz 14 -0.168092 2 C pz + 18 -0.159369 2 C pz 38 0.158156 9 H s + 44 -0.150177 10 C pz 12 -0.136071 2 C px - Vector 14 Occ=2.000000D+00 E=-3.588122D-01 + Vector 14 Occ=2.000000D+00 E=-3.588117D-01 MO Center= 6.6D-01, 3.3D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.252973 10 C px 28 0.230824 6 C py - 46 -0.195936 10 C px 34 -0.183809 7 H s - 49 0.183606 11 H s 35 -0.182151 7 H s - 50 0.180002 11 H s 32 0.171889 6 C py + 42 -0.252971 10 C px 28 0.230822 6 C py + 46 -0.195934 10 C px 34 -0.183809 7 H s + 49 0.183604 11 H s 35 -0.182150 7 H s + 50 0.180001 11 H s 32 0.171889 6 C py + 29 -0.145507 6 C pz 51 -0.143686 12 H s - Vector 15 Occ=2.000000D+00 E=-3.478021D-01 + Vector 15 Occ=2.000000D+00 E=-3.478017D-01 MO Center= 2.9D-01, 8.6D-02, 1.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.216372 1 C px 42 0.192085 10 C px - 12 -0.189619 2 C px 7 0.173523 1 C px - 52 0.170562 12 H s 37 0.169640 8 H s - 46 0.161009 10 C px 27 0.158683 6 C px - 6 0.155338 1 C s + 3 0.216375 1 C px 42 0.192088 10 C px + 12 -0.189625 2 C px 7 0.173524 1 C px + 52 0.170565 12 H s 37 0.169640 8 H s + 46 0.161012 10 C px 27 0.158686 6 C px + 6 0.155335 1 C s 51 0.149472 12 H s - Vector 16 Occ=2.000000D+00 E=-1.466659D-01 + Vector 16 Occ=2.000000D+00 E=-1.466660D-01 MO Center= 6.8D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.468982 10 C pz 33 -0.412319 6 C pz 44 0.337216 10 C pz 29 -0.275522 6 C pz - 32 -0.240458 6 C py 28 -0.205942 6 C py + 32 -0.240457 6 C py 28 -0.205942 6 C py + 30 0.101427 6 C s 45 -0.100970 10 C s + 42 0.078246 10 C px 46 0.077093 10 C px - Vector 17 Occ=0.000000D+00 E=-6.478896D-02 + Vector 17 Occ=0.000000D+00 E=-6.479146D-02 MO Center= 5.0D-01, -8.7D-02, -9.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.906209 9 H s 38 0.284174 9 H s - 18 0.269990 2 C pz 48 0.253173 10 C pz - 33 0.240735 6 C pz 30 -0.223505 6 C s - 45 -0.222880 10 C s 29 0.191949 6 C pz - 44 0.184433 10 C pz 15 -0.182913 2 C s + 18 0.269995 2 C pz 48 0.253172 10 C pz + 33 0.240734 6 C pz 30 -0.223501 6 C s + 45 -0.222877 10 C s 29 0.191949 6 C pz + 44 0.184433 10 C pz 15 -0.182916 2 C s - Vector 18 Occ=0.000000D+00 E= 3.014117D-02 + Vector 18 Occ=0.000000D+00 E= 3.014068D-02 MO Center= 2.4D-01, -7.8D-03, -1.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.740935 2 C pz 20 0.405243 3 H s - 48 -0.394668 10 C pz 14 0.383887 2 C pz - 33 -0.352319 6 C pz 39 0.339566 9 H s - 30 0.317111 6 C s 45 0.318303 10 C s - 15 -0.277710 2 C s 32 -0.215895 6 C py + 18 0.740935 2 C pz 20 0.405239 3 H s + 48 -0.394669 10 C pz 14 0.383887 2 C pz + 33 -0.352321 6 C pz 39 0.339561 9 H s + 30 0.317115 6 C s 45 0.318310 10 C s + 15 -0.277722 2 C s 32 -0.215894 6 C py - Vector 19 Occ=0.000000D+00 E= 1.343170D-01 + Vector 19 Occ=0.000000D+00 E= 1.343187D-01 MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.669595 1 C s 22 -0.916973 4 H s - 24 -0.920841 5 H s 37 -0.650252 8 H s - 52 -0.649019 12 H s 20 -0.620782 3 H s - 30 0.558214 6 C s 45 0.556613 10 C s - 47 0.461776 10 C py 31 0.444465 6 C px + 6 1.669598 1 C s 22 -0.916961 4 H s + 24 -0.920836 5 H s 37 -0.650266 8 H s + 52 -0.649032 12 H s 20 -0.620791 3 H s + 30 0.558218 6 C s 45 0.556614 10 C s + 47 0.461773 10 C py 31 0.444470 6 C px - Vector 20 Occ=0.000000D+00 E= 1.678065D-01 + Vector 20 Occ=0.000000D+00 E= 1.678080D-01 MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.233507 4 H s 24 -1.227050 5 H s - 8 -0.959716 1 C py 7 0.542543 1 C px - 35 -0.491666 7 H s 50 0.488745 11 H s - 32 -0.377091 6 C py 46 0.345612 10 C px - 52 -0.306812 12 H s 37 0.300442 8 H s + 22 1.233499 4 H s 24 -1.227049 5 H s + 8 -0.959727 1 C py 7 0.542519 1 C px + 35 -0.491703 7 H s 50 0.488728 11 H s + 32 -0.377113 6 C py 46 0.345594 10 C px + 52 -0.306785 12 H s 37 0.300475 8 H s - Vector 21 Occ=0.000000D+00 E= 1.690879D-01 + Vector 21 Occ=0.000000D+00 E= 1.690886D-01 MO Center= 4.5D-01, 1.9D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.829751 8 H s 52 0.827741 12 H s - 35 -0.767137 7 H s 50 -0.763726 11 H s - 7 -0.718452 1 C px 46 -0.664797 10 C px - 15 0.553778 2 C s 32 -0.450261 6 C py - 8 -0.417245 1 C py 31 -0.393642 6 C px + 37 0.829745 8 H s 52 0.827760 12 H s + 35 -0.767116 7 H s 50 -0.763732 11 H s + 7 -0.718477 1 C px 46 -0.664811 10 C px + 15 0.553783 2 C s 32 -0.450252 6 C py + 8 -0.417208 1 C py 31 -0.393643 6 C px - Vector 22 Occ=0.000000D+00 E= 1.868892D-01 + Vector 22 Occ=0.000000D+00 E= 1.868890D-01 MO Center= -3.7D-01, -3.6D-01, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.749568 1 C s 20 -1.283688 3 H s - 30 -0.777058 6 C s 45 -0.773842 10 C s - 50 0.722660 11 H s 15 -0.715791 2 C s - 35 0.716505 7 H s 9 -0.553723 1 C pz - 37 0.530601 8 H s 52 0.523629 12 H s + 6 1.749572 1 C s 20 -1.283693 3 H s + 30 -0.777058 6 C s 45 -0.773825 10 C s + 50 0.722657 11 H s 15 -0.715817 2 C s + 35 0.716513 7 H s 9 -0.553733 1 C pz + 37 0.530598 8 H s 52 0.523617 12 H s - Vector 23 Occ=0.000000D+00 E= 2.070082D-01 + Vector 23 Occ=0.000000D+00 E= 2.070093D-01 MO Center= -8.9D-01, -6.2D-01, -6.5D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.294492 3 H s 9 1.211893 1 C pz - 22 -0.906529 4 H s 24 -0.906524 5 H s - 30 -0.841607 6 C s 45 -0.787979 10 C s - 15 0.634841 2 C s 35 0.440732 7 H s - 37 0.424189 8 H s 50 0.410799 11 H s + 20 1.294485 3 H s 9 1.211892 1 C pz + 22 -0.906533 4 H s 24 -0.906531 5 H s + 30 -0.841643 6 C s 45 -0.787966 10 C s + 15 0.634844 2 C s 35 0.440763 7 H s + 37 0.424187 8 H s 50 0.410798 11 H s Vector 24 Occ=0.000000D+00 E= 2.127871D-01 MO Center= 9.6D-01, 5.4D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.682069 10 C s 30 1.656935 6 C s - 52 1.001861 12 H s 37 -0.987538 8 H s - 50 0.947933 11 H s 35 -0.935702 7 H s - 17 0.447675 2 C py 47 -0.301964 10 C py - 33 0.272357 6 C pz 16 -0.247546 2 C px + 45 -1.682091 10 C s 30 1.656924 6 C s + 52 1.001876 12 H s 37 -0.987538 8 H s + 50 0.947935 11 H s 35 -0.935681 7 H s + 17 0.447684 2 C py 47 -0.301963 10 C py + 33 0.272349 6 C pz 16 -0.247541 2 C px - Vector 25 Occ=0.000000D+00 E= 2.550064D-01 + Vector 25 Occ=0.000000D+00 E= 2.550071D-01 MO Center= 4.2D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.079360 7 H s 50 -1.057952 11 H s - 37 -0.918172 8 H s 52 0.911866 12 H s - 46 -0.899521 10 C px 32 0.808666 6 C py - 22 0.713548 4 H s 24 -0.707857 5 H s - 8 -0.614539 1 C py 33 -0.456484 6 C pz + 35 1.079370 7 H s 50 -1.057952 11 H s + 37 -0.918166 8 H s 52 0.911851 12 H s + 46 -0.899511 10 C px 32 0.808665 6 C py + 22 0.713561 4 H s 24 -0.707863 5 H s + 8 -0.614557 1 C py 33 -0.456487 6 C pz - Vector 26 Occ=0.000000D+00 E= 2.604924D-01 + Vector 26 Occ=0.000000D+00 E= 2.604929D-01 MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.828401 2 C s 6 -1.284075 1 C s - 7 -1.120151 1 C px 30 -0.773282 6 C s - 45 -0.771695 10 C s 31 0.761645 6 C px - 16 -0.738829 2 C px 8 -0.666725 1 C py - 50 0.630267 11 H s 46 0.610289 10 C px + 15 2.828410 2 C s 6 -1.284069 1 C s + 7 -1.120153 1 C px 30 -0.773291 6 C s + 45 -0.771706 10 C s 31 0.761643 6 C px + 16 -0.738817 2 C px 8 -0.666718 1 C py + 50 0.630280 11 H s 46 0.610293 10 C px - Vector 27 Occ=0.000000D+00 E= 3.766669D-01 + Vector 27 Occ=0.000000D+00 E= 3.766677D-01 MO Center= 5.3D-01, 2.1D-01, 3.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.501060 2 C s 16 2.311352 2 C px - 30 -1.648998 6 C s 45 -1.647912 10 C s - 47 1.533104 10 C py 32 -1.501871 6 C py - 17 1.199328 2 C py 7 0.968818 1 C px - 6 0.906806 1 C s 46 -0.899148 10 C px + 15 2.501042 2 C s 16 2.311348 2 C px + 30 -1.648990 6 C s 45 -1.647900 10 C s + 47 1.533098 10 C py 32 -1.501868 6 C py + 17 1.199323 2 C py 7 0.968823 1 C px + 6 0.906805 1 C s 46 -0.899149 10 C px - Vector 28 Occ=0.000000D+00 E= 4.284699D-01 + Vector 28 Occ=0.000000D+00 E= 4.284704D-01 MO Center= 5.5D-01, 2.1D-01, -1.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.708888 2 C py 31 -2.052037 6 C px - 47 1.905732 10 C py 30 1.870086 6 C s - 45 -1.873799 10 C s 16 -1.524474 2 C px - 18 -0.818934 2 C pz 37 0.815034 8 H s - 52 -0.815252 12 H s 8 -0.779408 1 C py + 17 2.708881 2 C py 31 -2.052034 6 C px + 47 1.905731 10 C py 30 1.870078 6 C s + 45 -1.873795 10 C s 16 -1.524468 2 C px + 18 -0.818932 2 C pz 37 0.815034 8 H s + 52 -0.815252 12 H s 8 -0.779407 1 C py - Vector 29 Occ=0.000000D+00 E= 6.471813D-01 + Vector 29 Occ=0.000000D+00 E= 6.471824D-01 MO Center= -4.1D-01, -3.0D-01, 8.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.581254 1 C py 4 -0.427945 1 C py - 27 -0.416454 6 C px 21 -0.384377 4 H s - 23 0.385750 5 H s 43 0.349303 10 C py - 7 -0.328813 1 C px 31 0.323859 6 C px - 42 0.248673 10 C px 46 -0.243708 10 C px + 8 0.581245 1 C py 4 -0.427943 1 C py + 27 -0.416456 6 C px 21 -0.384376 4 H s + 23 0.385750 5 H s 43 0.349304 10 C py + 7 -0.328812 1 C px 31 0.323860 6 C px + 42 0.248673 10 C px 46 -0.243707 10 C px + + Vector 30 Occ=0.000000D+00 E= 6.721043D-01 + MO Center= -4.7D-01, -3.7D-01, -5.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.810053 1 C px 9 -0.615737 1 C pz + 3 -0.594221 1 C px 32 -0.556726 6 C py + 46 -0.540986 10 C px 16 0.373147 2 C px + 39 0.369575 9 H s 28 0.358555 6 C py + 5 0.349342 1 C pz 42 0.343367 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.084006D-01 + MO Center= -7.1D-01, -4.1D-01, 2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.738370 1 C pz 7 0.714640 1 C px + 8 0.626019 1 C py 19 0.445005 3 H s + 3 -0.439343 1 C px 14 -0.427587 2 C pz + 5 -0.401701 1 C pz 15 -0.394785 2 C s + 4 -0.368913 1 C py 16 0.330394 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.461258D-01 + MO Center= 3.7D-01, 1.0D-03, -3.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.041352 9 H s 18 0.707968 2 C pz + 16 -0.610343 2 C px 31 0.564991 6 C px + 47 0.562602 10 C py 7 -0.548491 1 C px + 38 -0.533463 9 H s 14 -0.524984 2 C pz + 43 -0.413674 10 C py 15 0.365488 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.792193D-01 + MO Center= 1.8D-01, 3.9D-02, 8.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.974301 1 C pz 39 -0.542774 9 H s + 18 -0.454407 2 C pz 38 0.401988 9 H s + 44 0.396004 10 C pz 5 -0.383380 1 C pz + 19 0.368692 3 H s 28 0.332798 6 C py + 36 0.313394 8 H s 51 0.312791 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.896021D-01 + MO Center= 6.5D-01, 2.2D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.727606 10 C pz 48 -0.697651 10 C pz + 29 -0.572100 6 C pz 33 0.552178 6 C pz + 32 0.455111 6 C py 28 -0.444066 6 C py + 17 -0.404039 2 C py 8 0.327708 1 C py + 45 0.250690 10 C s 30 -0.248582 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.036725D-01 + MO Center= 6.9D-01, 2.6D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.922655 6 C pz 18 -0.830199 2 C pz + 48 0.795587 10 C pz 29 -0.619083 6 C pz + 44 -0.537009 10 C pz 47 0.493782 10 C py + 17 -0.468884 2 C py 15 0.434616 2 C s + 16 -0.383209 2 C px 14 0.373330 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.610853D-01 + MO Center= 6.4D-01, 3.3D-01, 2.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.911422 2 C py 47 0.886674 10 C py + 31 -0.721606 6 C px 13 -0.556322 2 C py + 16 -0.536873 2 C px 34 0.495398 7 H s + 49 -0.495142 11 H s 33 -0.447587 6 C pz + 36 0.370273 8 H s 43 -0.368042 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.636291D-01 + MO Center= -9.4D-02, -1.0D-01, 9.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.178150 2 C px 7 0.807534 1 C px + 12 -0.668283 2 C px 47 0.656620 10 C py + 18 -0.645535 2 C pz 31 0.573587 6 C px + 8 0.522668 1 C py 17 0.490248 2 C py + 27 -0.358725 6 C px 43 -0.350316 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.328511D-01 + MO Center= -5.4D-01, -4.0D-01, -5.3D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.986679 2 C py 8 -1.698667 1 C py + 30 1.389591 6 C s 45 -1.359391 10 C s + 16 -1.218131 2 C px 7 0.960668 1 C px + 24 -0.905289 5 H s 22 0.877102 4 H s + 4 0.640052 1 C py 18 -0.629588 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.390260D-01 + MO Center= 2.1D-01, -5.2D-02, -3.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.805911 9 H s 16 0.747612 2 C px + 17 0.689567 2 C py 38 0.686512 9 H s + 6 0.587490 1 C s 15 0.587039 2 C s + 32 -0.537392 6 C py 46 -0.495900 10 C px + 49 -0.477968 11 H s 34 -0.460712 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.009141D+00 + MO Center= 1.9D-01, -2.2D-03, -5.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.079192 10 C px 16 -1.014897 2 C px + 9 -0.977685 1 C pz 37 -0.864919 8 H s + 52 -0.862315 12 H s 20 -0.842190 3 H s + 32 0.835311 6 C py 6 -0.737698 1 C s + 35 0.661174 7 H s 50 0.658424 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.054141D+00 + MO Center= -3.2D-01, -3.3D-01, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.057649 3 H s 46 1.011962 10 C px + 16 -0.898944 2 C px 32 0.894159 6 C py + 35 0.789284 7 H s 50 0.787069 11 H s + 6 -0.739804 1 C s 19 -0.703542 3 H s + 9 0.609913 1 C pz 17 -0.610246 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.067615D+00 + MO Center= 1.4D-01, 5.6D-02, 2.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.278558 10 C px 35 -1.004745 7 H s + 50 1.006294 11 H s 32 -0.972568 6 C py + 37 0.921406 8 H s 52 -0.922349 12 H s + 24 0.785334 5 H s 22 -0.778294 4 H s + 8 0.682489 1 C py 31 -0.669182 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.087755D+00 + MO Center= -8.7D-01, -5.5D-01, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.743349 3 H s 24 -0.738189 5 H s + 22 -0.719941 4 H s 18 0.680574 2 C pz + 23 0.625129 5 H s 21 0.599130 4 H s + 19 -0.510093 3 H s 17 0.465996 2 C py + 16 0.461868 2 C px 5 -0.449405 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.090395D+00 + MO Center= -8.6D-01, -4.7D-01, 2.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.989287 10 C px 21 -0.782109 4 H s + 23 0.759995 5 H s 32 -0.696694 6 C py + 22 0.624372 4 H s 31 -0.601446 6 C px + 24 -0.597758 5 H s 37 0.577522 8 H s + 52 -0.580229 12 H s 42 -0.465461 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.140399D+00 + MO Center= 1.2D+00, 5.6D-01, -5.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.307163 10 C py 17 1.201016 2 C py + 31 -0.925571 6 C px 37 0.909595 8 H s + 52 -0.907558 12 H s 32 0.844666 6 C py + 36 -0.726915 8 H s 51 0.724361 12 H s + 35 0.718892 7 H s 50 -0.717313 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.156793D+00 + MO Center= -3.6D-01, -2.4D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.187113 2 C px 7 0.893519 1 C px + 17 0.774250 2 C py 22 0.725148 4 H s + 24 0.727227 5 H s 47 0.689182 10 C py + 15 0.661682 2 C s 31 0.601134 6 C px + 35 -0.580837 7 H s 50 -0.576957 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.226932D+00 + MO Center= 1.9D-01, 8.7D-03, -2.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.816271 2 C py 30 1.605067 6 C s + 45 -1.606880 10 C s 16 -1.580642 2 C px + 31 -1.416137 6 C px 46 1.329992 10 C px + 18 -0.852820 2 C pz 47 0.755650 10 C py + 34 -0.694245 7 H s 49 0.693344 11 H s + + Vector 48 Occ=0.000000D+00 E= 1.460467D+00 + MO Center= 1.7D-01, -2.2D-02, -9.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.439873 2 C px 6 1.836854 1 C s + 17 1.685905 2 C py 46 -1.498851 10 C px + 32 -1.296903 6 C py 30 -1.098577 6 C s + 45 -1.095806 10 C s 18 -0.816348 2 C pz + 7 0.736259 1 C px 33 0.725380 6 C pz + + Vector 49 Occ=0.000000D+00 E= 1.495070D+00 + MO Center= 3.2D-01, 7.6D-02, -5.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.711289 6 C s 45 1.714461 10 C s + 6 1.321495 1 C s 26 -1.102117 6 C s + 41 -1.103445 10 C s 2 -0.731714 1 C s + 18 -0.652588 2 C pz 11 -0.533095 2 C s + 37 -0.516175 8 H s 52 -0.517306 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.671279D+00 + MO Center= 7.1D-01, 3.3D-01, 7.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.360379 6 C s 45 -3.349487 10 C s + 17 1.817526 2 C py 26 -1.383682 6 C s + 41 1.380703 10 C s 16 -1.027925 2 C px + 31 -0.732202 6 C px 47 0.698645 10 C py + 18 -0.550107 2 C pz 35 -0.462191 7 H s + + Vector 51 Occ=0.000000D+00 E= 1.889843D+00 + MO Center= -3.9D-01, -3.0D-01, 3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.212851 1 C s 30 -2.750661 6 C s + 45 -2.757138 10 C s 16 2.734490 2 C px + 15 2.330685 2 C s 2 -1.586067 1 C s + 17 1.442448 2 C py 32 -0.956191 6 C py + 47 0.869362 10 C py 11 -0.743831 2 C s + + Vector 52 Occ=0.000000D+00 E= 2.077089D+00 + MO Center= -2.1D-01, -2.4D-01, -1.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.436734 2 C s 6 -3.159210 1 C s + 11 -1.864538 2 C s 30 -1.818682 6 C s + 45 -1.820602 10 C s 2 1.149665 1 C s + 7 -0.635368 1 C px 47 0.600456 10 C py + 38 -0.512535 9 H s 32 -0.485450 6 C py center of mass @@ -1906,72 +2848,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.382696 -1.290964 -1.290964 2.199232 - 1 0 1 0 -0.259021 1.824117 1.824117 -3.907255 - 1 0 0 1 -0.134860 -0.657031 -0.657031 1.179202 + 1 1 0 0 -0.382710 -1.290971 -1.290971 2.199232 + 1 0 1 0 -0.259013 1.824121 1.824121 -3.907255 + 1 0 0 1 -0.134823 -0.657012 -0.657012 1.179202 - 2 2 0 0 -19.828811 -72.592120 -72.592120 125.355430 - 2 1 1 0 1.123078 -5.129659 -5.129659 11.382397 - 2 1 0 1 -0.507351 -1.130750 -1.130750 1.754149 - 2 0 2 0 -21.206138 -63.090216 -63.090216 104.974295 - 2 0 1 1 0.364526 12.514788 12.514788 -24.665051 - 2 0 0 2 -19.906806 -20.507568 -20.507568 21.108329 + 2 2 0 0 -19.828829 -72.592129 -72.592129 125.355430 + 2 1 1 0 1.123060 -5.129669 -5.129669 11.382397 + 2 1 0 1 -0.507335 -1.130742 -1.130742 1.754149 + 2 0 2 0 -21.206134 -63.090214 -63.090214 104.974295 + 2 0 1 1 0.364508 12.514779 12.514779 -24.665051 + 2 0 0 2 -19.906874 -20.507601 -20.507601 21.108329 - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.341941 -1.404078 0.283703 0.001481 -0.002511 -0.011422 - 2 C 0.173592 -0.046618 0.091412 0.019978 0.018779 0.027359 - 3 H -2.846655 -2.219407 -1.502018 0.003704 0.005762 0.012414 - 4 H -3.836280 -0.131344 0.827333 0.006862 -0.009375 -0.002815 - 5 H -2.274347 -2.909347 1.654262 -0.003046 0.008245 -0.008043 - 6 C 2.376121 -1.342796 0.504443 -0.054943 0.035769 -0.005384 - 7 H 2.441760 -2.849726 1.855100 0.002753 0.018799 0.006905 - 8 H 4.142373 -0.300556 0.363476 0.001677 -0.000967 -0.001337 - 9 H 0.994127 -0.404207 -2.608052 0.006329 -0.011850 -0.052458 - 10 C 0.249034 2.436038 -0.637501 0.000176 -0.061344 0.023169 - 11 H -1.249402 3.700148 -0.127569 0.014545 -0.002517 0.013541 - 12 H 2.086819 3.351906 -0.735670 0.000483 0.001210 -0.001928 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.08 | - ---------------------------------------- - | WALL | 0.00 | 0.12 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -156.17141446060302 - neb: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -1986,9 +2874,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2017,7 +2905,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -2029,305 +2917,690 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.341941 -1.404078 0.283703 0.001482 -0.002511 -0.011423 + 2 C 0.173592 -0.046618 0.091412 0.019979 0.018779 0.027357 + 3 H -2.846655 -2.219407 -1.502018 0.003704 0.005762 0.012414 + 4 H -3.836280 -0.131344 0.827333 0.006862 -0.009374 -0.002814 + 5 H -2.274347 -2.909347 1.654262 -0.003046 0.008244 -0.008043 + 6 C 2.376121 -1.342796 0.504443 -0.054944 0.035770 -0.005385 + 7 H 2.441760 -2.849726 1.855100 0.002753 0.018798 0.006905 + 8 H 4.142373 -0.300556 0.363476 0.001676 -0.000967 -0.001337 + 9 H 0.994127 -0.404207 -2.608052 0.006329 -0.011850 -0.052456 + 10 C 0.249034 2.436038 -0.637501 0.000177 -0.061345 0.023169 + 11 H -1.249402 3.700148 -0.127569 0.014544 -0.002516 0.013541 + 12 H 2.086819 3.351906 -0.735670 0.000483 0.001210 -0.001928 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.17141432455057 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 11.3 - Time prior to 1st pass: 11.3 + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216101 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.949D+05 #integrals = 8.909D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152451 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1265325941 -2.77D+02 3.05D-02 3.84D-01 12.0 - d= 0,ls=0.0,diis 2 -156.2670812243 -1.41D-01 1.29D-02 1.67D-01 12.3 - d= 0,ls=0.0,diis 3 -156.2744787983 -7.40D-03 5.36D-03 1.34D-01 12.6 - d= 0,ls=0.0,diis 4 -156.2929287424 -1.84D-02 1.02D-03 1.50D-03 12.9 - d= 0,ls=0.0,diis 5 -156.2931591617 -2.30D-04 2.93D-04 1.77D-04 13.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2931834018 -2.42D-05 8.08D-05 1.11D-05 13.5 - d= 0,ls=0.0,diis 7 -156.2931851903 -1.79D-06 2.62D-05 3.08D-07 13.8 - d= 0,ls=0.0,diis 8 -156.2931851269 6.33D-08 1.43D-05 8.38D-07 14.1 - d= 0,ls=0.0,diis 9 -156.2931852421 -1.15D-07 2.36D-06 1.18D-08 14.4 + d= 0,ls=0.0,diis 1 -156.1265324725 -2.77D+02 3.05D-02 3.84D-01 4.1 + d= 0,ls=0.0,diis 2 -156.2670809982 -1.41D-01 1.29D-02 1.67D-01 4.1 + d= 0,ls=0.0,diis 3 -156.2744784014 -7.40D-03 5.36D-03 1.34D-01 4.2 + d= 0,ls=0.0,diis 4 -156.2929286627 -1.85D-02 1.02D-03 1.50D-03 4.2 + d= 0,ls=0.0,diis 5 -156.2931590537 -2.30D-04 2.93D-04 1.77D-04 4.2 + d= 0,ls=0.0,diis 6 -156.2931832926 -2.42D-05 8.08D-05 1.11D-05 4.3 + d= 0,ls=0.0,diis 7 -156.2931850810 -1.79D-06 1.44D-05 3.08D-07 4.3 + d= 0,ls=0.0,diis 8 -156.2931851340 -5.30D-08 1.63D-06 3.00D-09 4.3 - Total DFT energy = -156.293185242134 - One electron energy = -448.277812230947 - Coulomb energy = 195.392720661747 - Exchange-Corr. energy = -24.592803898947 + Total DFT energy = -156.293185134042 + One electron energy = -448.277475338798 + Coulomb energy = 195.392361916804 + Exchange-Corr. energy = -24.592781938062 Nuclear repulsion energy = 121.184710226014 - Numeric. integr. density = 31.999976723657 + Numeric. integr. density = 31.999976723588 - Total iterative time = 3.1s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013222D+01 + MO Center= 1.7D-01, 1.2D+00, -5.1D-01, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.976344 10 C s 10 -0.138016 2 C s + 41 0.110090 10 C s 45 -0.090213 10 C s + 15 0.030041 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013014D+01 + MO Center= 1.4D-01, -7.7D-02, 6.0D-02, r^2= 6.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.976231 2 C s 40 0.138132 10 C s + 11 0.110425 2 C s 15 -0.095629 2 C s + 30 0.031837 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011151D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986054 1 C s 2 0.112758 1 C s + 6 -0.096037 1 C s + Vector 4 Occ=2.000000D+00 E=-1.008376D+01 MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985433 6 C s + 25 0.985433 6 C s 26 0.106846 6 C s + 30 -0.081530 6 C s - Vector 5 Occ=2.000000D+00 E=-8.251408D-01 + Vector 5 Occ=2.000000D+00 E=-8.251443D-01 MO Center= 1.0D-01, 5.7D-02, -6.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363656 2 C s 45 0.260706 10 C s - 6 0.192438 1 C s 11 0.169011 2 C s - 10 -0.167150 2 C s 30 0.154469 6 C s + 15 0.363658 2 C s 45 0.260699 10 C s + 6 0.192443 1 C s 11 0.169012 2 C s + 10 -0.167150 2 C s 30 0.154468 6 C s + 40 -0.116616 10 C s 41 0.116287 10 C s + 26 0.096568 6 C s 2 0.089209 1 C s - Vector 6 Occ=2.000000D+00 E=-6.997637D-01 + Vector 6 Occ=2.000000D+00 E=-6.997675D-01 MO Center= -7.0D-01, -2.4D-01, -1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.540149 1 C s 45 -0.353913 10 C s - 1 -0.177333 1 C s 2 0.167636 1 C s + 6 0.540156 1 C s 45 -0.353902 10 C s + 1 -0.177335 1 C s 2 0.167638 1 C s + 40 0.118002 10 C s 13 -0.117318 2 C py + 41 -0.113038 10 C s 23 0.107086 5 H s + 19 0.104000 3 H s 12 -0.101943 2 C px - Vector 7 Occ=2.000000D+00 E=-6.715069D-01 + Vector 7 Occ=2.000000D+00 E=-6.715096D-01 MO Center= 5.9D-01, -1.6D-01, 1.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422410 6 C s 45 -0.329895 10 C s - 26 0.179721 6 C s 25 -0.172530 6 C s - 6 -0.166809 1 C s 12 0.153088 2 C px + 30 0.422407 6 C s 45 -0.329906 10 C s + 26 0.179720 6 C s 25 -0.172530 6 C s + 6 -0.166791 1 C s 12 0.153086 2 C px + 13 -0.124861 2 C py 40 0.108654 10 C s + 15 0.106062 2 C s 41 -0.106576 10 C s - Vector 8 Occ=2.000000D+00 E=-5.250716D-01 + Vector 8 Occ=2.000000D+00 E=-5.250733D-01 MO Center= 3.0D-01, 2.1D-01, 3.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.455522 2 C s 45 -0.272375 10 C s - 30 -0.251560 6 C s 43 -0.217107 10 C py - 6 -0.172366 1 C s + 15 0.455523 2 C s 45 -0.272378 10 C s + 30 -0.251562 6 C s 43 -0.217103 10 C py + 6 -0.172368 1 C s 27 -0.132558 6 C px + 3 0.129639 1 C px 49 -0.120789 11 H s + 51 -0.120198 12 H s 10 -0.118889 2 C s - Vector 9 Occ=2.000000D+00 E=-4.695835D-01 - MO Center= -8.3D-02, 3.0D-01, -1.6D-01, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-4.695858D-01 + MO Center= -8.4D-02, 3.0D-01, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.185796 10 C px 49 -0.172388 11 H s - 43 -0.151970 10 C py + 42 0.185789 10 C px 49 -0.172387 11 H s + 43 -0.151974 10 C py 3 -0.144095 1 C px + 14 -0.133903 2 C pz 46 0.130599 10 C px + 12 0.125665 2 C px 50 -0.122666 11 H s + 19 0.116258 3 H s 6 0.113187 1 C s - Vector 10 Occ=2.000000D+00 E=-4.506476D-01 + Vector 10 Occ=2.000000D+00 E=-4.506499D-01 MO Center= 3.8D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.222328 6 C px 30 0.188633 6 C s - 42 -0.174680 10 C px 4 0.168066 1 C py - 12 -0.155970 2 C px + 27 0.222325 6 C px 30 0.188637 6 C s + 42 -0.174678 10 C px 4 0.168073 1 C py + 12 -0.155973 2 C px 51 -0.140284 12 H s + 13 0.139268 2 C py 43 -0.130133 10 C py + 23 -0.127878 5 H s 46 -0.125803 10 C px - Vector 11 Occ=2.000000D+00 E=-4.306465D-01 + Vector 11 Occ=2.000000D+00 E=-4.306498D-01 MO Center= -3.0D-01, -3.6D-01, 9.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.193889 6 C py 5 0.183094 1 C pz - 21 0.170458 4 H s 3 -0.150532 1 C px + 28 0.193886 6 C py 5 0.183099 1 C pz + 21 0.170461 4 H s 3 -0.150535 1 C px + 22 0.145706 4 H s 13 0.143304 2 C py + 44 0.139578 10 C pz 9 0.136919 1 C pz + 32 0.124301 6 C py 34 -0.123618 7 H s - Vector 12 Occ=2.000000D+00 E=-3.939058D-01 + Vector 12 Occ=2.000000D+00 E=-3.939086D-01 MO Center= -3.8D-01, -3.5D-01, -7.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.270977 1 C pz 9 0.216089 1 C pz - 19 -0.191132 3 H s 20 -0.173048 3 H s - 28 -0.161429 6 C py + 5 0.270978 1 C pz 9 0.216091 1 C pz + 19 -0.191130 3 H s 20 -0.173044 3 H s + 28 -0.161428 6 C py 43 -0.132781 10 C py + 49 -0.125246 11 H s 34 0.124113 7 H s + 35 0.123948 7 H s 47 -0.121296 10 C py - Vector 13 Occ=2.000000D+00 E=-3.725653D-01 + Vector 13 Occ=2.000000D+00 E=-3.725681D-01 MO Center= -4.8D-01, -3.2D-01, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.279016 1 C py 8 0.225591 1 C py - 23 -0.213759 5 H s 24 -0.201755 5 H s - 42 0.183167 10 C px + 4 0.279016 1 C py 8 0.225590 1 C py + 23 -0.213754 5 H s 24 -0.201748 5 H s + 42 0.183170 10 C px 51 0.144530 12 H s + 21 0.143386 4 H s 52 0.143390 12 H s + 22 0.134933 4 H s 46 0.134362 10 C px - Vector 14 Occ=2.000000D+00 E=-3.462423D-01 + Vector 14 Occ=2.000000D+00 E=-3.462453D-01 MO Center= 2.5D-01, -1.2D-01, 9.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.271697 1 C px 12 -0.262302 2 C px - 27 0.221148 6 C px 7 0.211548 1 C px - 37 0.190889 8 H s 16 -0.177887 2 C px - 36 0.164952 8 H s 52 0.156741 12 H s + 3 0.271694 1 C px 12 -0.262298 2 C px + 27 0.221149 6 C px 7 0.211545 1 C px + 37 0.190887 8 H s 16 -0.177884 2 C px + 36 0.164953 8 H s 52 0.156742 12 H s + 42 0.147823 10 C px 31 0.143979 6 C px - Vector 15 Occ=2.000000D+00 E=-3.312954D-01 + Vector 15 Occ=2.000000D+00 E=-3.312974D-01 MO Center= 2.3D-01, 1.9D-01, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.248700 2 C py 44 0.228907 10 C pz - 39 -0.197750 9 H s 48 0.197723 10 C pz - 17 0.182396 2 C py 29 0.174485 6 C pz + 13 0.248699 2 C py 44 0.228904 10 C pz + 39 -0.197748 9 H s 48 0.197719 10 C pz + 17 0.182398 2 C py 29 0.174488 6 C pz + 35 0.144716 7 H s 33 0.142834 6 C pz + 42 0.141824 10 C px 43 -0.142112 10 C py - Vector 16 Occ=2.000000D+00 E=-2.092412D-01 + Vector 16 Occ=2.000000D+00 E=-2.092439D-01 MO Center= 6.7D-01, -2.3D-01, 1.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.317209 6 C pz 18 0.309778 2 C pz - 29 0.276065 6 C pz 14 0.270586 2 C pz - 39 0.234914 9 H s 32 0.232794 6 C py - 28 0.212018 6 C py 48 -0.203701 10 C pz - 44 -0.185044 10 C pz + 33 0.317206 6 C pz 18 0.309780 2 C pz + 29 0.276064 6 C pz 14 0.270587 2 C pz + 39 0.234920 9 H s 32 0.232793 6 C py + 28 0.212018 6 C py 48 -0.203699 10 C pz + 44 -0.185044 10 C pz 38 0.119973 9 H s - Vector 17 Occ=0.000000D+00 E= 4.208007D-02 + Vector 17 Occ=0.000000D+00 E= 4.207707D-02 MO Center= 4.4D-01, -3.6D-01, -7.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.645914 2 C pz 39 0.564094 9 H s - 33 -0.495354 6 C pz 20 0.421819 3 H s - 14 0.354595 2 C pz 32 -0.317820 6 C py - 29 -0.239769 6 C pz 17 0.181107 2 C py - 28 -0.167915 6 C py 9 0.153931 1 C pz + 18 0.645911 2 C pz 39 0.564100 9 H s + 33 -0.495355 6 C pz 20 0.421817 3 H s + 14 0.354595 2 C pz 32 -0.317818 6 C py + 29 -0.239770 6 C pz 17 0.181106 2 C py + 28 -0.167916 6 C py 9 0.153929 1 C pz - Vector 18 Occ=0.000000D+00 E= 5.138133D-02 + Vector 18 Occ=0.000000D+00 E= 5.138000D-02 MO Center= 9.3D-02, 6.3D-01, -9.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.012146 9 H s 45 -0.880967 10 C s - 48 0.626385 10 C pz 50 0.430467 11 H s - 6 -0.286441 1 C s 44 0.278581 10 C pz - 22 0.253076 4 H s 30 -0.243025 6 C s - 46 0.194905 10 C px 7 0.175910 1 C px + 39 1.012142 9 H s 45 -0.880964 10 C s + 48 0.626387 10 C pz 50 0.430459 11 H s + 6 -0.286437 1 C s 44 0.278582 10 C pz + 22 0.253078 4 H s 30 -0.243024 6 C s + 46 0.194903 10 C px 7 0.175910 1 C px - Vector 19 Occ=0.000000D+00 E= 1.349675D-01 + Vector 19 Occ=0.000000D+00 E= 1.349670D-01 MO Center= 1.8D-01, -4.5D-02, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.311522 1 C s 52 -1.018937 12 H s - 24 -0.922166 5 H s 45 0.686062 10 C s - 37 -0.662804 8 H s 30 0.571098 6 C s - 22 -0.535344 4 H s 31 0.474248 6 C px - 46 0.463153 10 C px 35 -0.450044 7 H s + 6 1.311566 1 C s 52 -1.018913 12 H s + 24 -0.922184 5 H s 45 0.686040 10 C s + 37 -0.662797 8 H s 30 0.571095 6 C s + 22 -0.535368 4 H s 31 0.474239 6 C px + 46 0.463143 10 C px 35 -0.450038 7 H s - Vector 20 Occ=0.000000D+00 E= 1.682485D-01 + Vector 20 Occ=0.000000D+00 E= 1.682475D-01 MO Center= -2.8D-01, 6.3D-01, -5.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.080730 11 H s 22 0.879559 4 H s - 52 -0.861386 12 H s 46 0.814849 10 C px - 7 0.731830 1 C px 6 -0.561465 1 C s - 48 -0.469569 10 C pz 20 0.456533 3 H s - 35 0.443411 7 H s 37 -0.429242 8 H s + 50 1.080679 11 H s 22 0.879636 4 H s + 52 -0.861396 12 H s 46 0.814834 10 C px + 7 0.731853 1 C px 6 -0.561509 1 C s + 48 -0.469549 10 C pz 20 0.456544 3 H s + 35 0.443354 7 H s 37 -0.429241 8 H s - Vector 21 Occ=0.000000D+00 E= 1.727064D-01 + Vector 21 Occ=0.000000D+00 E= 1.727043D-01 MO Center= -3.5D-01, -7.6D-01, 5.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.051063 4 H s 24 0.968823 5 H s - 8 0.958000 1 C py 35 0.904286 7 H s - 37 -0.666734 8 H s 32 0.586729 6 C py - 6 0.457807 1 C s 33 -0.366828 6 C pz - 47 0.326613 10 C py 4 0.256668 1 C py + 22 -1.051039 4 H s 24 0.968814 5 H s + 8 0.957997 1 C py 35 0.904302 7 H s + 37 -0.666727 8 H s 32 0.586725 6 C py + 6 0.457829 1 C s 33 -0.366837 6 C pz + 47 0.326579 10 C py 4 0.256669 1 C py - Vector 22 Occ=0.000000D+00 E= 1.845741D-01 + Vector 22 Occ=0.000000D+00 E= 1.845728D-01 MO Center= -6.7D-01, 3.3D-01, -1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.683980 1 C s 45 -1.230705 10 C s - 50 1.227653 11 H s 20 -0.992389 3 H s - 24 -0.673261 5 H s 47 -0.616016 10 C py - 52 0.618044 12 H s 22 -0.526185 4 H s - 48 -0.355740 10 C pz 30 -0.333574 6 C s + 6 1.683940 1 C s 45 -1.230687 10 C s + 50 1.227673 11 H s 20 -0.992399 3 H s + 24 -0.673256 5 H s 47 -0.616039 10 C py + 52 0.618029 12 H s 22 -0.526100 4 H s + 48 -0.355747 10 C pz 30 -0.333608 6 C s - Vector 23 Occ=0.000000D+00 E= 2.030359D-01 + Vector 23 Occ=0.000000D+00 E= 2.030354D-01 MO Center= 1.3D+00, -1.7D-01, 4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.835816 6 C s 45 -1.243627 10 C s - 37 -1.214844 8 H s 35 -1.042930 7 H s - 52 0.749511 12 H s 6 -0.598526 1 C s - 50 0.546879 11 H s 31 0.393678 6 C px - 15 0.381409 2 C s 16 -0.353755 2 C px + 30 1.835812 6 C s 45 -1.243653 10 C s + 37 -1.214837 8 H s 35 -1.042925 7 H s + 52 0.749515 12 H s 6 -0.598498 1 C s + 50 0.546900 11 H s 31 0.393672 6 C px + 15 0.381416 2 C s 16 -0.353761 2 C px - Vector 24 Occ=0.000000D+00 E= 2.107582D-01 + Vector 24 Occ=0.000000D+00 E= 2.107558D-01 MO Center= -1.2D+00, -7.5D-01, -2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.508216 3 H s 9 1.307393 1 C pz - 22 -0.902204 4 H s 24 -0.745972 5 H s - 15 0.641568 2 C s 30 -0.525589 6 C s - 45 -0.504405 10 C s 18 -0.388199 2 C pz - 5 0.335628 1 C pz 50 0.312199 11 H s + 20 1.508200 3 H s 9 1.307380 1 C pz + 22 -0.902201 4 H s 24 -0.745978 5 H s + 15 0.641570 2 C s 30 -0.525602 6 C s + 45 -0.504443 10 C s 18 -0.388188 2 C pz + 5 0.335628 1 C pz 50 0.312244 11 H s - Vector 25 Occ=0.000000D+00 E= 2.427044D-01 + Vector 25 Occ=0.000000D+00 E= 2.427034D-01 MO Center= 2.1D-01, -1.8D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.966018 5 H s 35 -0.929944 7 H s - 52 -0.900386 12 H s 46 0.882162 10 C px - 50 0.876219 11 H s 37 0.792370 8 H s - 22 -0.689198 4 H s 7 -0.684853 1 C px - 32 -0.598357 6 C py 6 -0.574467 1 C s + 24 0.966001 5 H s 35 -0.929924 7 H s + 52 -0.900401 12 H s 46 0.882180 10 C px + 50 0.876233 11 H s 37 0.792367 8 H s + 22 -0.689177 4 H s 7 -0.684864 1 C px + 32 -0.598351 6 C py 6 -0.574487 1 C s - Vector 26 Occ=0.000000D+00 E= 2.650943D-01 + Vector 26 Occ=0.000000D+00 E= 2.650912D-01 MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.928707 2 C s 6 -1.138061 1 C s - 7 -0.981062 1 C px 45 -0.956192 10 C s - 47 0.892393 10 C py 8 -0.792414 1 C py - 30 -0.778856 6 C s 16 -0.744152 2 C px - 35 0.637298 7 H s 31 0.557594 6 C px + 15 2.928689 2 C s 6 -1.138043 1 C s + 7 -0.981049 1 C px 45 -0.956183 10 C s + 47 0.892388 10 C py 8 -0.792417 1 C py + 30 -0.778868 6 C s 16 -0.744143 2 C px + 35 0.637333 7 H s 31 0.557605 6 C px - Vector 27 Occ=0.000000D+00 E= 3.602769D-01 + Vector 27 Occ=0.000000D+00 E= 3.602757D-01 MO Center= 3.2D-01, 2.2D-01, -7.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.981350 2 C py 45 -1.819176 10 C s - 47 1.686550 10 C py 16 1.523157 2 C px - 32 -1.294862 6 C py 15 1.262683 2 C s - 7 1.171130 1 C px 6 1.063980 1 C s - 37 1.014854 8 H s 35 -1.006557 7 H s + 17 1.981338 2 C py 45 -1.819171 10 C s + 47 1.686550 10 C py 16 1.523144 2 C px + 32 -1.294862 6 C py 15 1.262704 2 C s + 7 1.171115 1 C px 6 1.063962 1 C s + 37 1.014857 8 H s 35 -1.006560 7 H s - Vector 28 Occ=0.000000D+00 E= 4.393503D-01 + Vector 28 Occ=0.000000D+00 E= 4.393496D-01 MO Center= 9.8D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.788734 6 C s 16 -2.474085 2 C px - 31 -2.461748 6 C px 15 -2.012043 2 C s - 17 1.703195 2 C py 32 1.094189 6 C py - 18 -1.022216 2 C pz 46 0.894309 10 C px - 8 -0.859486 1 C py 33 -0.851859 6 C pz + 30 2.788721 6 C s 16 -2.474073 2 C px + 31 -2.461741 6 C px 15 -2.012041 2 C s + 17 1.703189 2 C py 32 1.094184 6 C py + 18 -1.022211 2 C pz 46 0.894308 10 C px + 8 -0.859482 1 C py 33 -0.851856 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.436177D-01 + Vector 29 Occ=0.000000D+00 E= 6.436151D-01 MO Center= -5.4D-01, 6.9D-02, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.619482 1 C py 46 -0.584215 10 C px - 4 -0.466684 1 C py 42 0.444070 10 C px - 23 0.390035 5 H s 9 -0.378676 1 C pz - 47 -0.338414 10 C py 15 -0.315896 2 C s - 43 0.304897 10 C py 51 0.299830 12 H s + 8 0.619493 1 C py 46 -0.584210 10 C px + 4 -0.466687 1 C py 42 0.444069 10 C px + 23 0.390034 5 H s 9 -0.378682 1 C pz + 47 -0.338408 10 C py 15 -0.315890 2 C s + 43 0.304892 10 C py 51 0.299828 12 H s + + Vector 30 Occ=0.000000D+00 E= 6.821700D-01 + MO Center= -2.4D-01, -3.9D-01, 2.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.867105 1 C px 3 -0.629816 1 C px + 16 0.536773 2 C px 46 -0.511890 10 C px + 32 -0.486803 6 C py 47 0.378842 10 C py + 9 -0.331586 1 C pz 43 -0.320625 10 C py + 6 0.302562 1 C s 34 -0.300839 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.181992D-01 + MO Center= -3.0D-01, -4.4D-01, 3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.642794 1 C py 9 0.624801 1 C pz + 7 0.577787 1 C px 16 0.459029 2 C px + 3 -0.382590 1 C px 14 -0.383366 2 C pz + 19 0.376947 3 H s 33 0.378258 6 C pz + 48 0.375851 10 C pz 5 -0.362091 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293200D-01 + MO Center= 2.2D-01, 2.4D-01, -1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.858364 10 C py 16 -0.676595 2 C px + 9 0.534956 1 C pz 15 0.519436 2 C s + 43 -0.487969 10 C py 7 -0.476155 1 C px + 29 -0.469955 6 C pz 44 0.453983 10 C pz + 30 0.403792 6 C s 33 0.399349 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.818097D-01 + MO Center= 3.0D-01, 3.5D-01, -7.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.859873 10 C pz 47 0.789681 10 C py + 18 -0.719415 2 C pz 33 0.666276 6 C pz + 44 -0.655961 10 C pz 29 -0.536622 6 C pz + 8 -0.463613 1 C py 30 0.430868 6 C s + 16 -0.366814 2 C px 17 0.316232 2 C py + + Vector 34 Occ=0.000000D+00 E= 7.982330D-01 + MO Center= 1.4D-01, 3.8D-01, -4.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.048065 2 C pz 9 -0.845147 1 C pz + 39 0.793476 9 H s 16 0.677823 2 C px + 30 -0.632172 6 C s 38 -0.580440 9 H s + 45 0.553527 10 C s 32 0.424681 6 C py + 51 -0.421806 12 H s 7 -0.410842 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.127514D-01 + MO Center= 5.9D-01, -3.1D-02, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.649995 2 C px 48 -0.608423 10 C pz + 30 -0.605050 6 C s 47 -0.564506 10 C py + 33 0.519801 6 C pz 39 -0.492808 9 H s + 17 -0.489958 2 C py 28 -0.489961 6 C py + 29 -0.479862 6 C pz 44 0.454998 10 C pz + + Vector 36 Occ=0.000000D+00 E= 8.607154D-01 + MO Center= 3.7D-01, -4.0D-01, 3.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.048113 2 C py 18 -0.901135 2 C pz + 47 0.828890 10 C py 34 0.583810 7 H s + 7 0.556521 1 C px 13 -0.531041 2 C py + 14 0.490128 2 C pz 31 -0.445492 6 C px + 45 -0.437793 10 C s 39 -0.388390 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.675931D-01 + MO Center= 5.6D-01, -3.4D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.911710 2 C px 7 0.742225 1 C px + 12 -0.683995 2 C px 31 0.578200 6 C px + 36 -0.577024 8 H s 17 0.466932 2 C py + 48 -0.411700 10 C pz 27 -0.388968 6 C px + 33 0.383817 6 C pz 39 -0.335265 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.094757D-01 + MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.584795 2 C py 8 -1.226964 1 C py + 30 0.705132 6 C s 48 -0.705753 10 C pz + 22 0.672225 4 H s 16 -0.666254 2 C px + 45 -0.656435 10 C s 7 0.639598 1 C px + 9 -0.617950 1 C pz 39 -0.587185 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.793090D-01 + MO Center= 5.3D-01, 4.3D-01, -3.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.254112 10 C px 16 -1.117450 2 C px + 52 -0.992971 12 H s 37 -0.766428 8 H s + 6 -0.719763 1 C s 39 0.667534 9 H s + 32 0.661620 6 C py 18 0.576772 2 C pz + 31 0.568426 6 C px 42 -0.552232 10 C px + + Vector 40 Occ=0.000000D+00 E= 1.003570D+00 + MO Center= -6.9D-01, -4.8D-01, -1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.117107 1 C pz 8 1.069516 1 C py + 24 1.006395 5 H s 17 -0.827635 2 C py + 20 -0.787644 3 H s 45 0.780583 10 C s + 7 -0.699688 1 C px 46 0.679373 10 C px + 5 0.603765 1 C pz 18 0.576285 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.026893D+00 + MO Center= -9.4D-02, 5.3D-01, 6.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.060886 11 H s 46 0.949731 10 C px + 32 0.889797 6 C py 16 -0.871224 2 C px + 49 -0.713627 11 H s 35 0.656191 7 H s + 18 -0.593092 2 C pz 6 -0.581272 1 C s + 52 -0.572908 12 H s 30 0.499752 6 C s + + Vector 42 Occ=0.000000D+00 E= 1.065415D+00 + MO Center= 2.9D-01, -1.9D-01, 2.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.131578 8 H s 32 1.032357 6 C py + 35 0.982862 7 H s 46 -0.886485 10 C px + 22 0.854807 4 H s 31 0.815746 6 C px + 50 -0.771685 11 H s 52 0.753990 12 H s + 8 -0.677449 1 C py 20 -0.560891 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.079813D+00 + MO Center= -5.6D-01, -5.1D-01, -8.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.053517 3 H s 22 -0.839888 4 H s + 37 -0.759757 8 H s 19 -0.661527 3 H s + 21 0.663384 4 H s 35 0.662808 7 H s + 32 0.572560 6 C py 9 0.528066 1 C pz + 33 -0.522460 6 C pz 39 -0.510915 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.092126D+00 + MO Center= -8.0D-01, -7.3D-01, 2.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.910953 5 H s 24 -0.778179 5 H s + 46 0.745335 10 C px 31 -0.490343 6 C px + 21 -0.484650 4 H s 32 -0.480813 6 C py + 20 0.420151 3 H s 19 -0.416580 3 H s + 22 0.376199 4 H s 51 -0.354597 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.138511D+00 + MO Center= -3.7D-01, 4.4D-01, -3.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.324427 2 C py 47 1.226347 10 C py + 52 -0.895715 12 H s 50 -0.853172 11 H s + 24 0.690341 5 H s 49 0.660852 11 H s + 16 -0.630033 2 C px 30 0.573723 6 C s + 46 0.500960 10 C px 22 0.496207 4 H s + + Vector 46 Occ=0.000000D+00 E= 1.140260D+00 + MO Center= 3.5D-01, -3.7D-01, 2.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.966433 7 H s 31 0.952576 6 C px + 24 0.850503 5 H s 37 -0.687373 8 H s + 32 -0.644022 6 C py 47 -0.633333 10 C py + 51 -0.597440 12 H s 33 0.576098 6 C pz + 17 -0.558018 2 C py 16 0.554991 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.220961D+00 + MO Center= 2.4D-01, 3.4D-01, -2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.083684 2 C px 30 -1.897055 6 C s + 45 1.183139 10 C s 46 -1.168067 10 C px + 31 1.155971 6 C px 17 -1.116397 2 C py + 15 0.868161 2 C s 6 0.857588 1 C s + 18 0.817585 2 C pz 12 -0.661672 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.461047D+00 + MO Center= 4.0D-01, -4.4D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.628613 6 C s 16 -1.724537 2 C px + 26 -1.233945 6 C s 11 -0.819987 2 C s + 45 0.806773 10 C s 37 -0.740230 8 H s + 2 -0.675739 1 C s 7 -0.640358 1 C px + 32 0.607003 6 C py 15 0.547583 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.495230D+00 + MO Center= 7.4D-01, -5.2D-01, 2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.482106 2 C py 45 -2.444848 10 C s + 32 -1.950705 6 C py 16 1.775875 2 C px + 6 1.688057 1 C s 18 -1.563484 2 C pz + 31 -1.421662 6 C px 30 1.117604 6 C s + 33 1.039347 6 C pz 35 -0.898302 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.760984D+00 + MO Center= 1.9D-01, 3.7D-01, -1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.145895 10 C s 6 2.340115 1 C s + 41 -1.536396 10 C s 30 -1.490535 6 C s + 15 -1.358743 2 C s 2 -0.966439 1 C s + 16 0.922603 2 C px 26 0.782177 6 C s + 47 -0.621327 10 C py 52 -0.615417 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.829410D+00 + MO Center= 4.3D-01, -7.7D-02, 1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.651932 2 C s 30 -3.656609 6 C s + 45 -2.549872 10 C s 16 1.880720 2 C px + 11 -1.577926 2 C s 6 1.181438 1 C s + 26 1.015239 6 C s 32 -0.907867 6 C py + 31 0.779824 6 C px 41 0.717410 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.040662D+00 + MO Center= -6.6D-01, -2.9D-01, -8.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.693361 1 C s 15 -2.439266 2 C s + 45 -2.075984 10 C s 2 -1.655870 1 C s + 17 1.663451 2 C py 16 1.383075 2 C px + 41 0.970522 10 C s 11 0.957439 2 C s + 7 0.899330 1 C px 30 0.869696 6 C s center of mass @@ -2347,19 +3620,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.253090 -1.775969 -1.775969 3.298848 - 1 0 1 0 0.146837 3.003860 3.003860 -5.860883 - 1 0 0 1 -0.051133 -0.909968 -0.909968 1.768802 + 1 1 0 0 -0.253071 -1.775960 -1.775960 3.298848 + 1 0 1 0 0.146846 3.003864 3.003864 -5.860883 + 1 0 0 1 -0.051117 -0.909960 -0.909960 1.768802 - 2 2 0 0 -19.547104 -71.207893 -71.207893 122.868682 - 2 1 1 0 0.666919 -6.919012 -6.919012 14.504944 - 2 1 0 1 -0.262975 -4.594809 -4.594809 8.926644 - 2 0 2 0 -19.437728 -60.634883 -60.634883 101.832039 - 2 0 1 1 -0.043861 18.981276 18.981276 -38.006413 - 2 0 0 2 -20.880482 -26.287652 -26.287652 31.694821 + 2 2 0 0 -19.546920 -71.207801 -71.207801 122.868682 + 2 1 1 0 0.666922 -6.919011 -6.919011 14.504944 + 2 1 0 1 -0.262956 -4.594800 -4.594800 8.926644 + 2 0 2 0 -19.437553 -60.634796 -60.634796 101.832039 + 2 0 1 1 -0.043896 18.981258 18.981258 -38.006413 + 2 0 0 2 -20.880438 -26.287629 -26.287629 31.694821 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -2381,27 +3715,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 C -2.284324 -1.506364 0.315089 -0.004784 -0.005575 -0.006141 - 2 C 0.255500 -0.192139 0.135321 -0.013198 0.042242 -0.070064 + 2 C 0.255500 -0.192139 0.135321 -0.013196 0.042240 -0.070063 3 H -2.895304 -2.133336 -1.526586 0.004166 0.003209 0.012518 4 H -3.720268 -0.238333 1.038136 0.006388 -0.006538 -0.003080 5 H -2.202064 -3.136181 1.545018 -0.002736 0.006629 -0.004476 - 6 C 2.387275 -1.321739 0.886011 -0.003813 -0.004423 -0.017070 + 6 C 2.387275 -1.321739 0.886011 -0.003814 -0.004423 -0.017070 7 H 2.388911 -2.951857 2.093237 0.000733 0.015100 0.006553 - 8 H 4.182325 -0.335496 0.748715 -0.000768 -0.000427 -0.000134 - 9 H 0.382352 0.685994 -2.938610 0.021622 -0.081280 -0.010509 - 10 C 0.318279 2.272062 -0.976444 -0.022730 0.030472 0.077967 + 8 H 4.182325 -0.335496 0.748715 -0.000767 -0.000427 -0.000134 + 9 H 0.382352 0.685994 -2.938610 0.021623 -0.081279 -0.010508 + 10 C 0.318279 2.272062 -0.976444 -0.022731 0.030472 0.077966 11 H -1.082893 3.596432 -0.306000 0.015589 -0.000362 0.019318 - 12 H 2.185414 3.140970 -1.044969 -0.000471 0.000952 -0.004882 + 12 H 2.185414 3.140970 -1.044969 -0.000471 0.000953 -0.004882 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.29318524213352 + neb: final energy -156.29318513404164 neb: running bead 5 NWChem DFT Module @@ -2411,6 +3745,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -2427,9 +3771,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2458,7 +3802,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -2470,306 +3814,565 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 15.1 - Time prior to 1st pass: 15.1 + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216101 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.906D+05 #integrals = 8.812D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152451 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3211158445 -2.76D+02 1.17D-02 2.58D-01 15.8 - d= 0,ls=0.0,diis 2 -156.3710650258 -4.99D-02 3.59D-03 1.44D-02 16.1 - d= 0,ls=0.0,diis 3 -156.3714495878 -3.85D-04 1.65D-03 1.44D-02 16.4 - d= 0,ls=0.0,diis 4 -156.3731783618 -1.73D-03 4.83D-04 4.33D-04 16.7 - d= 0,ls=0.0,diis 5 -156.3732199255 -4.16D-05 1.71D-04 1.71D-04 17.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3732426340 -2.27D-05 2.41D-05 4.99D-07 17.3 - d= 0,ls=0.0,diis 7 -156.3732427404 -1.06D-07 8.50D-06 5.13D-08 17.6 + d= 0,ls=0.0,diis 1 -156.3211156554 -2.76D+02 1.17D-02 2.58D-01 4.7 + d= 0,ls=0.0,diis 2 -156.3710642699 -4.99D-02 3.59D-03 1.44D-02 4.7 + d= 0,ls=0.0,diis 3 -156.3714486177 -3.84D-04 1.65D-03 1.44D-02 4.7 + d= 0,ls=0.0,diis 4 -156.3731781237 -1.73D-03 4.83D-04 4.33D-04 4.8 + d= 0,ls=0.0,diis 5 -156.3732197499 -4.16D-05 1.71D-04 1.71D-04 4.8 + d= 0,ls=0.0,diis 6 -156.3732424528 -2.27D-05 2.41D-05 4.99D-07 4.8 + d= 0,ls=0.0,diis 7 -156.3732425593 -1.06D-07 5.40D-06 5.14D-08 4.9 - Total DFT energy = -156.373242740440 - One electron energy = -444.503191832166 - Coulomb energy = 193.516739825172 - Exchange-Corr. energy = -24.588175678956 + Total DFT energy = -156.373242559320 + One electron energy = -444.503194472489 + Coulomb energy = 193.516742554405 + Exchange-Corr. energy = -24.588175586745 Nuclear repulsion energy = 119.201384945510 - Numeric. integr. density = 31.999996898425 + Numeric. integr. density = 31.999996898473 - Total iterative time = 2.6s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010162D+01 + Vector 1 Occ=2.000000D+00 E=-1.013010D+01 + MO Center= 1.8D-01, -1.8D-01, 9.5D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985516 2 C s 11 0.109937 2 C s + 15 -0.094796 2 C s 30 0.033128 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011319D+01 + MO Center= -5.3D-01, 7.1D-02, -2.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719090 1 C s 40 -0.675519 10 C s + 2 0.083547 1 C s 41 -0.078675 10 C s + 6 -0.074093 1 C s 45 0.070268 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011269D+01 + MO Center= -4.4D-01, 1.9D-01, -2.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.718282 10 C s 1 0.674659 1 C s + 41 0.080429 10 C s 2 0.075355 1 C s + 45 -0.063411 10 C s 6 -0.058896 1 C s + 10 0.028201 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010165D+01 MO Center= 1.3D+00, -6.9D-01, 6.7D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985100 6 C s + 25 0.985099 6 C s 26 0.106434 6 C s + 30 -0.080914 6 C s 15 0.025169 2 C s - Vector 5 Occ=2.000000D+00 E=-8.026485D-01 + Vector 5 Occ=2.000000D+00 E=-8.026508D-01 MO Center= 1.2D-01, -1.5D-01, 6.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333134 2 C s 6 0.239491 1 C s - 45 0.239379 10 C s 30 0.199190 6 C s - 11 0.171761 2 C s 10 -0.162032 2 C s + 15 0.333146 2 C s 6 0.239420 1 C s + 45 0.239393 10 C s 30 0.199225 6 C s + 11 0.171767 2 C s 10 -0.162036 2 C s + 26 0.113927 6 C s 25 -0.103196 6 C s + 1 -0.099516 1 C s 40 -0.099507 10 C s - Vector 6 Occ=2.000000D+00 E=-6.902499D-01 + Vector 6 Occ=2.000000D+00 E=-6.902428D-01 MO Center= -4.4D-01, 1.1D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.461959 1 C s 45 -0.461439 10 C s - 1 -0.151449 1 C s 40 0.151289 10 C s + 6 0.461756 1 C s 45 -0.461626 10 C s + 1 -0.151388 1 C s 40 0.151347 10 C s + 2 0.143128 1 C s 41 -0.143087 10 C s + 13 -0.109759 2 C py 23 0.093294 5 H s + 51 -0.093276 12 H s 19 0.084663 3 H s - Vector 7 Occ=2.000000D+00 E=-6.783603D-01 + Vector 7 Occ=2.000000D+00 E=-6.783654D-01 MO Center= 3.9D-01, -2.7D-01, 2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416780 6 C s 6 -0.292407 1 C s - 45 -0.293242 10 C s 26 0.172653 6 C s - 25 -0.163786 6 C s 12 0.160216 2 C px + 30 0.416781 6 C s 6 -0.292735 1 C s + 45 -0.292943 10 C s 26 0.172648 6 C s + 25 -0.163781 6 C s 12 0.160272 2 C px + 1 0.095737 1 C s 40 0.095806 10 C s + 34 0.094888 7 H s 36 0.094883 8 H s - Vector 8 Occ=2.000000D+00 E=-5.206162D-01 + Vector 8 Occ=2.000000D+00 E=-5.206210D-01 MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464188 2 C s 30 -0.283499 6 C s - 6 -0.185770 1 C s 45 -0.185792 10 C s - 27 -0.175008 6 C px + 15 0.464189 2 C s 30 -0.283498 6 C s + 6 -0.185787 1 C s 45 -0.185788 10 C s + 27 -0.175033 6 C px 3 0.138942 1 C px + 11 0.138914 2 C s 43 -0.139363 10 C py + 10 -0.134610 2 C s 34 -0.126487 7 H s - Vector 9 Occ=2.000000D+00 E=-4.517885D-01 + Vector 9 Occ=2.000000D+00 E=-4.517935D-01 MO Center= 4.5D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.211493 6 C py 3 -0.172529 1 C px - 13 0.161600 2 C py + 28 0.211519 6 C py 3 -0.172495 1 C px + 13 0.161585 2 C py 27 0.148643 6 C px + 34 -0.143827 7 H s 36 0.143826 8 H s + 32 0.136721 6 C py 17 0.117388 2 C py + 35 -0.116370 7 H s 37 0.116368 8 H s - Vector 10 Occ=2.000000D+00 E=-4.432431D-01 + Vector 10 Occ=2.000000D+00 E=-4.432459D-01 MO Center= 1.8D-01, -1.8D-01, 9.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.193777 1 C py 42 -0.194523 10 C px - 12 -0.192454 2 C px 27 0.178798 6 C px - 23 -0.150714 5 H s 51 -0.150661 12 H s + 4 0.193748 1 C py 42 -0.194538 10 C px + 12 -0.192451 2 C px 27 0.178828 6 C px + 23 -0.150691 5 H s 51 -0.150685 12 H s + 46 -0.142957 10 C px 8 0.138641 1 C py + 16 -0.127308 2 C px 30 0.124621 6 C s - Vector 11 Occ=2.000000D+00 E=-4.296058D-01 + Vector 11 Occ=2.000000D+00 E=-4.295959D-01 MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.210476 1 C pz 44 0.210042 10 C pz - 9 0.155196 1 C pz 48 0.155010 10 C pz + 5 0.210412 1 C pz 44 0.210100 10 C pz + 9 0.155150 1 C pz 48 0.155060 10 C pz + 21 0.137496 4 H s 19 -0.136792 3 H s + 38 -0.137371 9 H s 49 0.136870 11 H s + 14 0.133412 2 C pz 4 0.129624 1 C py - Vector 12 Occ=2.000000D+00 E=-3.843063D-01 + Vector 12 Occ=2.000000D+00 E=-3.842939D-01 MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.233789 1 C pz 44 -0.234021 10 C pz - 9 0.187175 1 C pz 48 -0.187257 10 C pz - 21 0.162206 4 H s 38 0.162158 9 H s - 19 -0.160806 3 H s 49 -0.161030 11 H s + 5 0.233830 1 C pz 44 -0.233972 10 C pz + 9 0.187211 1 C pz 48 -0.187226 10 C pz + 21 0.162240 4 H s 38 0.162119 9 H s + 19 -0.160835 3 H s 49 -0.161000 11 H s + 22 0.147550 4 H s 39 0.147434 9 H s - Vector 13 Occ=2.000000D+00 E=-3.691833D-01 - MO Center= 5.5D-02, -1.2D-01, 3.1D-02, r^2= 4.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691840D-01 + MO Center= 5.6D-02, -1.2D-01, 3.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.243047 10 C px 4 0.192903 1 C py - 46 0.191329 10 C px 23 -0.174524 5 H s - 51 0.174142 12 H s 24 -0.165040 5 H s - 52 0.164679 12 H s 28 -0.154092 6 C py - 8 0.152184 1 C py + 42 0.243322 10 C px 4 0.192786 1 C py + 46 0.191557 10 C px 23 -0.174364 5 H s + 51 0.174292 12 H s 24 -0.164893 5 H s + 52 0.164827 12 H s 28 -0.154257 6 C py + 8 0.152067 1 C py 5 -0.137464 1 C pz - Vector 14 Occ=2.000000D+00 E=-3.646659D-01 - MO Center= -7.8D-02, -5.5D-02, -4.3D-02, r^2= 3.3D+00 + Vector 14 Occ=2.000000D+00 E=-3.646655D-01 + MO Center= -8.0D-02, -5.7D-02, -4.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.225533 2 C px 3 -0.202786 1 C px - 27 -0.202392 6 C px 42 -0.177238 10 C px - 7 -0.157085 1 C px 46 -0.151896 10 C px + 12 0.225493 2 C px 3 -0.202920 1 C px + 27 -0.202536 6 C px 42 -0.176831 10 C px + 7 -0.157189 1 C px 46 -0.151570 10 C px + 16 0.141818 2 C px 14 0.119070 2 C pz + 31 -0.111567 6 C px 20 0.110127 3 H s - Vector 15 Occ=2.000000D+00 E=-3.344706D-01 + Vector 15 Occ=2.000000D+00 E=-3.344731D-01 MO Center= 2.9D-01, -2.3D-01, 1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.226418 2 C py 43 -0.220024 10 C py - 3 -0.205813 1 C px 47 -0.172129 10 C py - 12 0.159161 2 C px 7 -0.157684 1 C px - 17 0.156459 2 C py 35 0.153474 7 H s - 37 -0.153451 8 H s + 13 0.226423 2 C py 43 -0.220018 10 C py + 3 -0.205827 1 C px 47 -0.172122 10 C py + 12 0.159199 2 C px 7 -0.157686 1 C px + 17 0.156469 2 C py 35 0.153447 7 H s + 37 -0.153438 8 H s 4 -0.149008 1 C py - Vector 16 Occ=2.000000D+00 E=-2.416944D-01 + Vector 16 Occ=2.000000D+00 E=-2.417034D-01 MO Center= 5.9D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.316710 6 C pz 29 0.292461 6 C pz - 18 0.260726 2 C pz 14 0.259050 2 C pz - 32 0.194881 6 C py 28 0.179977 6 C py - 17 0.160801 2 C py 13 0.159602 2 C py + 33 0.316717 6 C pz 29 0.292468 6 C pz + 18 0.260710 2 C pz 14 0.259040 2 C pz + 32 0.194885 6 C py 28 0.179980 6 C py + 17 0.160792 2 C py 13 0.159597 2 C py + 20 0.124911 3 H s 22 -0.125346 4 H s - Vector 17 Occ=0.000000D+00 E= 3.569698D-02 + Vector 17 Occ=0.000000D+00 E= 3.568971D-02 MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.536310 6 C pz 18 0.517149 2 C pz - 32 -0.329512 6 C py 17 0.318237 2 C py - 14 0.313822 2 C pz 29 -0.287822 6 C pz - 22 -0.261016 4 H s 39 0.260749 9 H s - 20 0.258777 3 H s 50 -0.258982 11 H s + 33 -0.536301 6 C pz 18 0.517165 2 C pz + 32 -0.329512 6 C py 17 0.318245 2 C py + 14 0.313836 2 C pz 29 -0.287820 6 C pz + 22 -0.260980 4 H s 39 0.260737 9 H s + 20 0.258740 3 H s 50 -0.258974 11 H s - Vector 18 Occ=0.000000D+00 E= 1.199209D-01 + Vector 18 Occ=0.000000D+00 E= 1.199239D-01 MO Center= -1.8D-01, -1.1D-02, -9.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.236559 1 C s 45 1.236143 10 C s - 24 -0.696028 5 H s 52 -0.695776 12 H s - 30 0.662036 6 C s 20 -0.621544 3 H s - 22 -0.620006 4 H s 39 -0.620011 9 H s - 50 -0.621155 11 H s 35 -0.525993 7 H s + 6 1.236277 1 C s 45 1.236216 10 C s + 24 -0.696008 5 H s 52 -0.696000 12 H s + 30 0.662234 6 C s 20 -0.621324 3 H s + 22 -0.619813 4 H s 39 -0.619937 9 H s + 50 -0.621120 11 H s 35 -0.526107 7 H s - Vector 19 Occ=0.000000D+00 E= 1.580391D-01 - MO Center= -2.6D-01, 2.6D-02, -1.4D-01, r^2= 5.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.580432D-01 + MO Center= -2.6D-01, 2.7D-02, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.780895 5 H s 46 -0.779347 10 C px - 52 0.780073 12 H s 22 -0.664382 4 H s - 39 -0.664925 9 H s 20 -0.657585 3 H s - 50 -0.655791 11 H s 8 0.533779 1 C py - 35 0.453839 7 H s 37 0.452779 8 H s + 24 0.780312 5 H s 46 -0.779647 10 C px + 52 0.780271 12 H s 22 -0.664263 4 H s + 39 -0.665282 9 H s 20 -0.657421 3 H s + 50 -0.656212 11 H s 8 0.533377 1 C py + 35 0.453324 7 H s 37 0.453269 8 H s - Vector 20 Occ=0.000000D+00 E= 1.658953D-01 - MO Center= 6.2D-01, -3.8D-01, 3.3D-01, r^2= 5.3D+00 + Vector 20 Occ=0.000000D+00 E= 1.658916D-01 + MO Center= 6.2D-01, -3.9D-01, 3.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.956046 7 H s 37 -0.956660 8 H s - 32 0.636682 6 C py 6 0.536660 1 C s - 45 -0.536954 10 C s 24 0.515288 5 H s - 52 -0.516307 12 H s 8 0.489782 1 C py - 31 0.448388 6 C px 46 0.443788 10 C px + 35 0.956466 7 H s 37 -0.956541 8 H s + 32 0.636918 6 C py 6 0.536334 1 C s + 45 -0.536412 10 C s 24 0.515897 5 H s + 52 -0.515931 12 H s 8 0.490088 1 C py + 31 0.448247 6 C px 46 0.443268 10 C px - Vector 21 Occ=0.000000D+00 E= 1.828953D-01 + Vector 21 Occ=0.000000D+00 E= 1.829001D-01 MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.639333 1 C s 45 -1.639196 10 C s - 24 -0.812250 5 H s 52 0.811920 12 H s - 22 -0.761051 4 H s 39 0.759602 9 H s - 20 -0.753427 3 H s 50 0.755210 11 H s - 7 -0.313654 1 C px 47 -0.313313 10 C py + 6 1.639478 1 C s 45 -1.639428 10 C s + 24 -0.812093 5 H s 52 0.811969 12 H s + 22 -0.761208 4 H s 39 0.759515 9 H s + 20 -0.753504 3 H s 50 0.755296 11 H s + 7 -0.313645 1 C px 47 -0.313187 10 C py - Vector 22 Occ=0.000000D+00 E= 1.945012D-01 + Vector 22 Occ=0.000000D+00 E= 1.944930D-01 MO Center= 1.1D+00, -6.2D-01, 6.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.849000 6 C s 35 -1.092291 7 H s - 37 -1.091690 8 H s 6 -0.818923 1 C s - 45 -0.819989 10 C s 24 0.718727 5 H s - 52 0.719077 12 H s 16 -0.383829 2 C px - 31 0.297622 6 C px 46 -0.253988 10 C px + 30 1.848941 6 C s 35 -1.092101 7 H s + 37 -1.091755 8 H s 6 -0.819354 1 C s + 45 -0.819603 10 C s 24 0.718909 5 H s + 52 0.719110 12 H s 16 -0.383842 2 C px + 31 0.297640 6 C px 46 -0.254127 10 C px - Vector 23 Occ=0.000000D+00 E= 1.976014D-01 - MO Center= -8.2D-01, 2.9D-01, -4.3D-01, r^2= 4.2D+00 + Vector 23 Occ=0.000000D+00 E= 1.976097D-01 + MO Center= -8.2D-01, 2.9D-01, -4.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.941109 3 H s 22 -0.936886 4 H s - 39 0.934755 9 H s 50 -0.937658 11 H s - 9 0.822896 1 C pz 48 0.814047 10 C pz - 47 0.508358 10 C py 8 0.504940 1 C py - 18 -0.483312 2 C pz 17 -0.289873 2 C py + 20 0.939847 3 H s 22 -0.935589 4 H s + 39 0.936098 9 H s 50 -0.938915 11 H s + 9 0.821884 1 C pz 48 0.815091 10 C pz + 47 0.508960 10 C py 8 0.504332 1 C py + 18 -0.483309 2 C pz 17 -0.289853 2 C py - Vector 24 Occ=0.000000D+00 E= 2.036129D-01 - MO Center= -9.1D-01, 3.4D-01, -4.9D-01, r^2= 4.3D+00 + Vector 24 Occ=0.000000D+00 E= 2.036228D-01 + MO Center= -9.2D-01, 3.3D-01, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.994225 3 H s 50 0.996525 11 H s - 22 -0.986584 4 H s 39 -0.990209 9 H s - 9 0.788163 1 C pz 48 -0.785513 10 C pz - 47 -0.491696 10 C py 8 0.485569 1 C py - 5 0.204887 1 C pz 44 -0.203299 10 C pz + 20 0.995506 3 H s 50 0.995235 11 H s + 22 -0.987774 4 H s 39 -0.989047 9 H s + 9 0.789250 1 C pz 48 -0.784453 10 C pz + 47 -0.491020 10 C py 8 0.486238 1 C py + 5 0.205186 1 C pz 44 -0.202996 10 C pz - Vector 25 Occ=0.000000D+00 E= 2.354582D-01 + Vector 25 Occ=0.000000D+00 E= 2.354573D-01 MO Center= 2.4D-01, -2.1D-01, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.051844 5 H s 52 -1.052217 12 H s - 46 0.870868 10 C px 35 -0.748788 7 H s - 37 0.749005 8 H s 8 0.567166 1 C py - 7 -0.552584 1 C px 22 -0.496233 4 H s - 39 0.497504 9 H s 32 -0.489015 6 C py + 24 1.052000 5 H s 52 -1.052033 12 H s + 46 0.870776 10 C px 35 -0.748835 7 H s + 37 0.748851 8 H s 8 0.567330 1 C py + 7 -0.552551 1 C px 22 -0.496362 4 H s + 39 0.497565 9 H s 20 -0.486633 3 H s - Vector 26 Occ=0.000000D+00 E= 2.484706D-01 - MO Center= -2.2D-01, 7.6D-03, -1.2D-01, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.484735D-01 + MO Center= -2.2D-01, 7.7D-03, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.837115 2 C s 6 -1.078614 1 C s - 45 -1.078541 10 C s 47 0.932509 10 C py - 7 -0.887189 1 C px 30 -0.702395 6 C s - 8 -0.615163 1 C py 16 -0.580635 2 C px - 48 -0.531479 10 C pz 18 -0.306621 2 C pz + 15 2.837189 2 C s 6 -1.078599 1 C s + 45 -1.078591 10 C s 47 0.932560 10 C py + 7 -0.887157 1 C px 30 -0.702394 6 C s + 8 -0.615086 1 C py 16 -0.580512 2 C px + 48 -0.531476 10 C pz 18 -0.306649 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.447368D-01 - MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 4.8D+00 + Vector 27 Occ=0.000000D+00 E= 3.447348D-01 + MO Center= 2.6D-01, -2.2D-01, 1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.805066 2 C py 7 1.298956 1 C px - 16 1.269539 2 C px 32 -1.137289 6 C py - 6 1.121679 1 C s 45 -1.121864 10 C s - 35 -1.105562 7 H s 37 1.105602 8 H s - 47 1.096628 10 C py 18 -0.807055 2 C pz + 17 1.805045 2 C py 7 1.299038 1 C px + 16 1.269575 2 C px 32 -1.137235 6 C py + 6 1.121740 1 C s 45 -1.121784 10 C s + 35 -1.105535 7 H s 37 1.105532 8 H s + 47 1.096566 10 C py 18 -0.807034 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.363988D-01 + Vector 28 Occ=0.000000D+00 E= 4.363908D-01 MO Center= 1.0D+00, -5.8D-01, 5.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.849011 6 C s 16 -2.507943 2 C px - 31 -2.354519 6 C px 15 -2.338676 2 C s - 18 -1.324291 2 C pz 33 -1.243332 6 C pz - 17 1.171912 2 C py 32 1.100137 6 C py - 8 -0.824112 1 C py 46 0.809387 10 C px + 30 2.848960 6 C s 16 -2.507929 2 C px + 31 -2.354489 6 C px 15 -2.338580 2 C s + 18 -1.324273 2 C pz 33 -1.243324 6 C pz + 17 1.171893 2 C py 32 1.100131 6 C py + 8 -0.824132 1 C py 46 0.809380 10 C px - Vector 29 Occ=0.000000D+00 E= 6.483975D-01 + Vector 29 Occ=0.000000D+00 E= 6.484031D-01 MO Center= -3.7D-01, 7.7D-02, -1.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -0.635048 10 C px 8 0.579594 1 C py - 42 0.472998 10 C px 4 -0.453650 1 C py - 9 -0.366941 1 C pz 23 0.361277 5 H s - 51 0.361242 12 H s 27 -0.284426 6 C px - 5 0.275053 1 C pz 15 -0.266960 2 C s + 46 -0.635062 10 C px 8 0.579469 1 C py + 42 0.473004 10 C px 4 -0.453599 1 C py + 9 -0.366872 1 C pz 23 0.361271 5 H s + 51 0.361273 12 H s 27 -0.284481 6 C px + 5 0.275032 1 C pz 15 -0.266895 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.927503D-01 + MO Center= -8.8D-05, -9.6D-02, 9.4D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.877085 1 C px 47 0.655471 10 C py + 32 -0.605375 6 C py 3 -0.549915 1 C px + 48 -0.484900 10 C pz 43 -0.434108 10 C py + 31 -0.429689 6 C px 17 0.393276 2 C py + 46 -0.374203 10 C px 34 -0.312100 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.018784D-01 + MO Center= 3.6D-01, -2.6D-01, 1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.521710 6 C pz 48 0.500688 10 C pz + 9 0.492615 1 C pz 33 0.473959 6 C pz + 14 -0.471145 2 C pz 28 -0.325859 6 C py + 8 0.302638 1 C py 32 0.299920 6 C py + 47 0.294597 10 C py 13 -0.290922 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.101745D-01 + MO Center= -1.2D-01, -4.0D-02, -6.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.895869 2 C px 47 -0.847306 10 C py + 7 0.796868 1 C px 15 -0.722367 2 C s + 3 -0.582198 1 C px 8 0.565370 1 C py + 43 0.542932 10 C py 30 -0.520711 6 C s + 18 0.472996 2 C pz 48 0.472757 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.681724D-01 + MO Center= -3.4D-01, 6.4D-02, -1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.872186 1 C pz 48 -0.872477 10 C pz + 8 0.535634 1 C py 47 -0.535894 10 C py + 5 -0.509345 1 C pz 44 0.509202 10 C pz + 21 -0.322249 4 H s 38 -0.321860 9 H s + 19 0.319673 3 H s 49 0.320077 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.129280D-01 + MO Center= 7.2D-01, -4.3D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.823802 6 C pz 29 -0.716752 6 C pz + 32 0.507923 6 C py 18 -0.493449 2 C pz + 28 -0.441383 6 C py 14 0.413328 2 C pz + 17 -0.302390 2 C py 13 0.254122 2 C py + 19 -0.242597 3 H s 21 0.242798 4 H s + + Vector 35 Occ=0.000000D+00 E= 8.423188D-01 + MO Center= -3.4D-02, -7.9D-02, -1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.032775 2 C py 47 0.785303 10 C py + 7 0.756157 1 C px 16 0.723595 2 C px + 13 -0.601376 2 C py 8 0.504983 1 C py + 18 -0.456445 2 C pz 48 -0.451357 10 C pz + 12 -0.421259 2 C px 23 0.396995 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.485978D-01 + MO Center= 1.3D+00, -7.1D-01, 6.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.652348 6 C px 34 -0.649354 7 H s + 36 -0.649331 8 H s 30 0.532647 6 C s + 27 -0.465494 6 C px 12 -0.379959 2 C px + 33 0.344072 6 C pz 7 0.331185 1 C px + 32 -0.304999 6 C py 46 0.298306 10 C px + + Vector 37 Occ=0.000000D+00 E= 9.012825D-01 + MO Center= -1.0D-01, -4.7D-02, -5.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.792317 2 C px 30 -1.466143 6 C s + 46 -1.175326 10 C px 18 0.942990 2 C pz + 8 0.835496 1 C py 17 -0.839015 2 C py + 6 0.795378 1 C s 45 0.795381 10 C s + 9 -0.649094 1 C pz 24 0.606232 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.301862D-01 + MO Center= -1.3D-01, -3.6D-02, -6.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.234759 1 C pz 18 -1.232656 2 C pz + 48 1.228516 10 C pz 47 0.760004 10 C py + 8 0.753174 1 C py 17 -0.743917 2 C py + 14 0.556627 2 C pz 20 0.549871 3 H s + 22 -0.549678 4 H s 39 0.550864 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.717110D-01 + MO Center= -5.6D-01, 1.7D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.963085 2 C px 30 -0.770660 6 C s + 46 -0.513154 10 C px 18 0.508640 2 C pz + 19 0.490094 3 H s 21 0.490268 4 H s + 38 0.490217 9 H s 49 0.490072 11 H s + 17 -0.450079 2 C py 8 0.446092 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.940710D-01 + MO Center= 1.0D-01, -1.4D-01, 5.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.320550 10 C px 17 -1.055204 2 C py + 8 0.924052 1 C py 24 0.773085 5 H s + 52 -0.773112 12 H s 16 -0.736697 2 C px + 9 -0.726859 1 C pz 6 -0.703503 1 C s + 45 0.703415 10 C s 35 0.695264 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.043948D+00 + MO Center= -7.2D-01, 2.4D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.663765 2 C pz 20 0.657703 3 H s + 50 -0.657957 11 H s 22 -0.636532 4 H s + 39 0.635906 9 H s 19 -0.566723 3 H s + 21 0.564244 4 H s 49 0.566788 11 H s + 38 -0.563962 9 H s 17 0.387188 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.053021D+00 + MO Center= 9.5D-01, -5.4D-01, 5.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.445807 6 C py 35 1.313847 7 H s + 37 -1.313869 8 H s 31 1.008531 6 C px + 46 -0.758041 10 C px 28 -0.719332 6 C py + 33 -0.630491 6 C pz 8 -0.531352 1 C py + 27 -0.503675 6 C px 24 -0.493681 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.076833D+00 + MO Center= -1.0D+00, 3.7D-01, -5.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.960201 3 H s 22 -0.960322 4 H s + 39 -0.959006 9 H s 50 0.961825 11 H s + 9 0.586217 1 C pz 21 0.586975 4 H s + 19 -0.582699 3 H s 38 0.584996 9 H s + 49 -0.584918 11 H s 48 -0.578987 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.085552D+00 + MO Center= -7.0D-02, -6.4D-02, -3.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.763759 5 H s 51 -0.763761 12 H s + 24 -0.572563 5 H s 52 0.572558 12 H s + 32 -0.567100 6 C py 17 -0.523286 2 C py + 46 0.438384 10 C px 31 -0.398023 6 C px + 16 -0.368968 2 C px 7 -0.361064 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110003D+00 + MO Center= 3.0D-01, -2.4D-01, 1.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942702 5 H s 52 0.942683 12 H s + 23 -0.764194 5 H s 51 -0.764173 12 H s + 31 0.638171 6 C px 35 -0.622675 7 H s + 37 -0.622681 8 H s 30 0.406539 6 C s + 27 -0.401043 6 C px 33 0.337016 6 C pz + + Vector 46 Occ=0.000000D+00 E= 1.143159D+00 + MO Center= -6.6D-01, 2.1D-01, -3.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.822232 5 H s 52 -0.822279 12 H s + 8 0.803783 1 C py 47 0.723523 10 C py + 46 0.618146 10 C px 6 -0.541399 1 C s + 45 0.541427 10 C s 19 -0.481562 3 H s + 49 0.480841 11 H s 21 -0.477465 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167231D+00 + MO Center= 2.7D-01, -2.2D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.714737 2 C px 30 -1.651548 6 C s + 18 1.433436 2 C pz 31 1.382795 6 C px + 17 -1.268541 2 C py 33 0.730263 6 C pz + 35 -0.731812 7 H s 37 -0.731806 8 H s + 15 0.721891 2 C s 6 0.667142 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423013D+00 + MO Center= 4.8D-01, -3.2D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.277968 6 C s 26 -1.249055 6 C s + 11 -0.929903 2 C s 15 0.902911 2 C s + 16 -0.764318 2 C px 35 -0.608778 7 H s + 37 -0.608785 8 H s 2 -0.542062 1 C s + 41 -0.542051 10 C s 6 0.515943 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.516264D+00 + MO Center= 6.6D-01, -4.0D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.096766 2 C py 16 2.176512 2 C px + 32 -2.159520 6 C py 31 -1.517741 6 C px + 6 1.379570 1 C s 18 -1.381536 2 C pz + 45 -1.379580 10 C s 33 0.963325 6 C pz + 7 0.863774 1 C px 35 -0.731869 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743795D+00 + MO Center= 4.4D-01, -3.0D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.751884 6 C s 6 -1.887584 1 C s + 45 -1.887498 10 C s 15 -1.828897 2 C s + 16 -1.631618 2 C px 26 -1.315985 6 C s + 31 -0.974551 6 C px 2 0.937535 1 C s + 41 0.937514 10 C s 18 -0.861536 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912797D+00 + MO Center= 3.4D-02, -1.1D-01, 1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.924842 2 C s 6 -2.694728 1 C s + 45 -2.694552 10 C s 30 -2.158578 6 C s + 11 -1.618856 2 C s 2 0.962748 1 C s + 41 0.962682 10 C s 7 -0.611295 1 C px + 31 0.569858 6 C px 24 0.497116 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.030868D+00 + MO Center= -5.0D-01, 1.4D-01, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.052536 1 C s 45 -4.052688 10 C s + 17 2.246886 2 C py 16 1.580290 2 C px + 2 -1.489526 1 C s 41 1.489589 10 C s + 18 -1.004476 2 C pz 32 -0.857907 6 C py + 7 0.751190 1 C px 47 0.721236 10 C py center of mass @@ -2789,19 +4392,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.161090 -2.279777 -2.279777 4.398464 - 1 0 1 0 0.075410 3.944960 3.944960 -7.814510 - 1 0 0 1 -0.085003 -1.221703 -1.221703 2.358403 + 1 1 0 0 -0.161355 -2.279909 -2.279909 4.398464 + 1 0 1 0 0.075422 3.944966 3.944966 -7.814510 + 1 0 0 1 -0.085135 -1.221769 -1.221769 2.358403 - 2 2 0 0 -19.133787 -70.284702 -70.284702 121.435617 - 2 1 1 0 0.341756 -7.735255 -7.735255 15.812267 - 2 1 0 1 0.230007 -8.014293 -8.014293 16.258593 - 2 0 2 0 -19.453518 -60.751220 -60.751220 102.048922 - 2 0 1 1 -0.813918 25.257145 25.257145 -51.328208 - 2 0 0 2 -20.328646 -33.384185 -33.384185 46.439725 + 2 2 0 0 -19.134037 -70.284827 -70.284827 121.435617 + 2 1 1 0 0.341738 -7.735264 -7.735264 15.812267 + 2 1 0 1 0.230021 -8.014286 -8.014286 16.258593 + 2 0 2 0 -19.453620 -60.751271 -60.751271 102.048922 + 2 0 1 1 -0.813882 25.257163 25.257163 -51.328208 + 2 0 0 2 -20.328604 -33.384164 -33.384164 46.439725 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -2822,763 +4486,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.226707 -1.608650 0.346475 0.000004 -0.000044 0.000041 - 2 C 0.337407 -0.337660 0.179230 -0.000023 0.000005 -0.000008 - 3 H -2.943952 -2.047265 -1.551153 -0.000011 0.000039 0.000005 - 4 H -3.604257 -0.345322 1.248940 0.000005 0.000003 -0.000009 - 5 H -2.129781 -3.363015 1.435774 -0.000000 -0.000001 -0.000017 - 6 C 2.398429 -1.300681 1.267579 0.000006 -0.000002 0.000008 - 7 H 2.336062 -3.053987 2.331375 -0.000010 -0.000010 0.000003 - 8 H 4.222276 -0.370436 1.133953 0.000009 0.000015 -0.000005 - 9 H -0.229424 1.776195 -3.269169 -0.000009 -0.000001 0.000011 - 10 C 0.387524 2.108087 -1.315387 0.000058 0.000006 -0.000016 - 11 H -0.916384 3.492716 -0.484430 -0.000023 -0.000018 -0.000020 - 12 H 2.284009 2.930033 -1.354268 -0.000006 0.000008 0.000008 + 1 C -2.226707 -1.608650 0.346475 0.000010 -0.000046 0.000046 + 2 C 0.337407 -0.337660 0.179230 -0.000011 0.000004 -0.000004 + 3 H -2.943952 -2.047265 -1.551153 -0.000014 0.000038 -0.000000 + 4 H -3.604257 -0.345322 1.248940 0.000002 0.000005 -0.000008 + 5 H -2.129781 -3.363015 1.435774 -0.000002 -0.000001 -0.000018 + 6 C 2.398429 -1.300681 1.267579 0.000005 0.000001 0.000006 + 7 H 2.336062 -3.053987 2.331375 -0.000011 -0.000008 0.000002 + 8 H 4.222276 -0.370436 1.133953 0.000002 0.000012 -0.000005 + 9 H -0.229424 1.776195 -3.269169 -0.000012 -0.000001 0.000005 + 10 C 0.387524 2.108087 -1.315387 0.000067 0.000008 -0.000011 + 11 H -0.916384 3.492716 -0.484430 -0.000026 -0.000017 -0.000020 + 12 H 2.284009 2.930033 -1.354268 -0.000013 0.000005 0.000007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.37324274043999 - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.3995578638677979 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 38 -1.3017918382118887 - i,c1(i)= 39 0.25231601609058696 - i,c1(i)= 40 9.1685173451325680E-002 - i,c1(i)= 41 9.8902730076376122E-002 - i,c1(i)= 42 4.7503097539707981E-002 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.3995578638677979 - i,c1(i)= 38 -1.3017918382118887 - i,c1(i)= 39 0.25231601609058696 - i,c1(i)= 40 9.1685173451325680E-002 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.3995578638677979 - i,c1(i)= 38 -1.3017918382118887 - i,c1(i)= 43 -2.7980064063787555 - i,c1(i)= 44 -2.3054777317600150 - i,c1(i)= 45 -1.4774506420551079 - i,c1(i)= 41 9.8902730076376122E-002 - i,c1(i)= 42 4.7503097539707981E-002 - i,c1(i)= 39 0.25231601609058696 - i,c1(i)= 40 9.1685173451325680E-002 - i,c1(i)= 41 9.8902730076376122E-002 - i,c1(i)= 46 -3.9522909598078835 - i,c1(i)= 47 -2.4354364389727337E-002 - i,c1(i)= 48 0.61652983055387545 - i,c1(i)= 49 -2.3466300418611055 - i,c1(i)= 50 -2.6825134174616245 - i,c1(i)= 51 1.7635060573435464 - i,c1(i)= 43 -2.7980064063787555 - i,c1(i)= 44 -2.3054777317600150 - i,c1(i)= 45 -1.4774506420551079 - i,c1(i)= 46 -3.9522909598078835 - i,c1(i)= 47 -2.4354364389727337E-002 - i,c1(i)= 48 0.61652983055387545 - i,c1(i)= 49 -2.3466300418611055 - i,c1(i)= 42 4.7503097539707981E-002 - i,c1(i)= 43 -2.7980064063787555 - i,c1(i)= 44 -2.3054777317600150 - i,c1(i)= 45 -1.4774506420551079 - i,c1(i)= 46 -3.9522909598078835 - i,c1(i)= 47 -2.4354364389727337E-002 - i,c1(i)= 52 2.3649663502550911 - i,c1(i)= 53 -1.3638532404850876 - i,c1(i)= 54 0.12287451319423612 - i,c1(i)= 55 2.4946082655796911 - i,c1(i)= 50 -2.6825134174616245 - i,c1(i)= 51 1.7635060573435464 - i,c1(i)= 52 2.3649663502550911 - i,c1(i)= 53 -1.3638532404850876 - i,c1(i)= 48 0.61652983055387545 - i,c1(i)= 49 -2.3466300418611055 - i,c1(i)= 50 -2.6825134174616245 - i,c1(i)= 56 -2.7475960578099716 - i,c1(i)= 57 1.6169630835812356 - i,c1(i)= 58 4.1024218021235495 - i,c1(i)= 59 -0.26561557983682160 - i,c1(i)= 54 0.12287451319423612 - i,c1(i)= 55 2.4946082655796911 - i,c1(i)= 56 -2.7475960578099716 - i,c1(i)= 57 1.6169630835812356 - i,c1(i)= 51 1.7635060573435464 - i,c1(i)= 52 2.3649663502550911 - i,c1(i)= 53 -1.3638532404850876 - i,c1(i)= 54 0.12287451319423612 - i,c1(i)= 60 -2.1762231549435213E-002 - i,c1(i)= 61 1.6059028962985846 - i,c1(i)= 62 -1.4944075264848578 - i,c1(i)= 63 -2.2774932650901851 - i,c1(i)= 58 4.1024218021235495 - i,c1(i)= 59 -0.26561557983682160 - i,c1(i)= 60 -2.1762231549435213E-002 - i,c1(i)= 61 1.6059028962985846 - i,c1(i)= 55 2.4946082655796911 - i,c1(i)= 56 -2.7475960578099716 - i,c1(i)= 57 1.6169630835812356 - i,c1(i)= 58 4.1024218021235495 - i,c1(i)= 64 0.17978913894785731 - i,c1(i)= 65 2.6000142480483461 - i,c1(i)= 66 -0.29855722579230293 - i,c1(i)= 62 -1.4944075264848578 - i,c1(i)= 63 -2.2774932650901851 - i,c1(i)= 59 -0.26561557983682160 - i,c1(i)= 60 -2.1762231549435213E-002 - i,c1(i)= 61 1.6059028962985846 - i,c1(i)= 62 -1.4944075264848578 - i,c1(i)= 63 -2.2774932650901851 - i,c1(i)= 67 -1.4159108538910372 - i,c1(i)= 68 3.8038638438281196 - i,c1(i)= 69 5.0860965871448463E-002 - i,c1(i)= 70 1.9882245177844546 - i,c1(i)= 64 0.17978913894785731 - i,c1(i)= 65 2.6000142480483461 - i,c1(i)= 66 -0.29855722579230293 - i,c1(i)= 67 -1.4159108538910372 - i,c1(i)= 68 3.8038638438281196 - i,c1(i)= 71 3.5628419010864789 - i,c1(i)= 72 -0.42637143245241338 - i,c1(i)= 69 5.0860965871448463E-002 - i,c1(i)= 70 1.9882245177844546 - i,c1(i)= 64 0.17978913894785731 - i,c1(i)= 65 2.6000142480483461 - i,c1(i)= 66 -0.29855722579230293 - i,c1(i)= 73 -2.3419410535920711 - i,c1(i)= 74 -1.4040779325782740 - i,c1(i)= 75 0.28370250566903416 - i,c1(i)= 76 0.17359247826831223 - i,c1(i)= 77 -4.6618068177305946E-002 - i,c1(i)= 78 9.1412032507054347E-002 - i,c1(i)= 79 -2.8466549990472885 - i,c1(i)= 71 3.5628419010864789 - i,c1(i)= 72 -0.42637143245241338 - i,c1(i)= 73 -2.3419410535920711 - i,c1(i)= 74 -1.4040779325782740 - i,c1(i)= 75 0.28370250566903416 - i,c1(i)= 76 0.17359247826831223 - i,c1(i)= 67 -1.4159108538910372 - i,c1(i)= 68 3.8038638438281196 - i,c1(i)= 69 5.0860965871448463E-002 - i,c1(i)= 70 1.9882245177844546 - i,c1(i)= 71 3.5628419010864789 - i,c1(i)= 72 -0.42637143245241338 - i,c1(i)= 80 -2.2194069755988837 - i,c1(i)= 81 -1.5020181482784660 - i,c1(i)= 77 -4.6618068177305946E-002 - i,c1(i)= 78 9.1412032507054347E-002 - i,c1(i)= 79 -2.8466549990472885 - i,c1(i)= 73 -2.3419410535920711 - i,c1(i)= 74 -1.4040779325782740 - i,c1(i)= 75 0.28370250566903416 - i,c1(i)= 82 -3.8362796476557928 - i,c1(i)= 83 -0.13134361226161462 - i,c1(i)= 84 0.82733311207649707 - i,c1(i)= 85 -2.2743469562311036 - i,c1(i)= 86 -2.9093473019427201 - i,c1(i)= 87 1.6542621600436997 - i,c1(i)= 80 -2.2194069755988837 - i,c1(i)= 81 -1.5020181482784660 - i,c1(i)= 82 -3.8362796476557928 - i,c1(i)= 83 -0.13134361226161462 - i,c1(i)= 84 0.82733311207649707 - i,c1(i)= 76 0.17359247826831223 - i,c1(i)= 77 -4.6618068177305946E-002 - i,c1(i)= 78 9.1412032507054347E-002 - i,c1(i)= 79 -2.8466549990472885 - i,c1(i)= 88 2.3761205553744587 - i,c1(i)= 89 -1.3427959787276302 - i,c1(i)= 85 -2.2743469562311036 - i,c1(i)= 86 -2.9093473019427201 - i,c1(i)= 87 1.6542621600436997 - i,c1(i)= 80 -2.2194069755988837 - i,c1(i)= 81 -1.5020181482784660 - i,c1(i)= 82 -3.8362796476557928 - i,c1(i)= 90 0.50444265162703217 - i,c1(i)= 91 2.4417596097342340 - i,c1(i)= 92 -2.8497263622570301 - i,c1(i)= 93 1.8551002247362951 - i,c1(i)= 94 4.1423732699901059 - i,c1(i)= 88 2.3761205553744587 - i,c1(i)= 89 -1.3427959787276302 - i,c1(i)= 90 0.50444265162703217 - i,c1(i)= 91 2.4417596097342340 - i,c1(i)= 92 -2.8497263622570301 - i,c1(i)= 83 -0.13134361226161462 - i,c1(i)= 84 0.82733311207649707 - i,c1(i)= 85 -2.2743469562311036 - i,c1(i)= 86 -2.9093473019427201 - i,c1(i)= 95 -0.30055580483130068 - i,c1(i)= 96 0.36347625612067958 - i,c1(i)= 97 0.99412735339112235 - i,c1(i)= 98 -0.40420684792520789 - i,c1(i)= 99 -2.6080517500381353 - i,c1(i)= 93 1.8551002247362951 - i,c1(i)= 94 4.1423732699901059 - i,c1(i)= 95 -0.30055580483130068 - i,c1(i)= 96 0.36347625612067958 - i,c1(i)= 97 0.99412735339112235 - i,c1(i)= 87 1.6542621600436997 - i,c1(i)= 88 2.3761205553744587 - i,c1(i)= 89 -1.3427959787276302 - i,c1(i)= 90 0.50444265162703217 - i,c1(i)= 91 2.4417596097342340 - i,c1(i)= 100 0.24903402124904728 - i,c1(i)= 101 2.4360383716585670 - i,c1(i)= 102 -0.63750063429162585 - i,c1(i)= 98 -0.40420684792520789 - i,c1(i)= 99 -2.6080517500381353 - i,c1(i)= 100 0.24903402124904728 - i,c1(i)= 92 -2.8497263622570301 - i,c1(i)= 93 1.8551002247362951 - i,c1(i)= 94 4.1423732699901059 - i,c1(i)= 103 -1.2494018551563280 - i,c1(i)= 104 3.7001477714348594 - i,c1(i)= 105 -0.12756931101529137 - i,c1(i)= 106 2.0868192423092777 - i,c1(i)= 107 3.3519057078058676 - i,c1(i)= 101 2.4360383716585670 - i,c1(i)= 102 -0.63750063429162585 - i,c1(i)= 103 -1.2494018551563280 - i,c1(i)= 104 3.7001477714348594 - i,c1(i)= 105 -0.12756931101529137 - i,c1(i)= 95 -0.30055580483130068 - i,c1(i)= 96 0.36347625612067958 - i,c1(i)= 97 0.99412735339112235 - i,c1(i)= 98 -0.40420684792520789 - i,c1(i)= 108 -0.73567033192158182 - i,c1(i)= 109 -2.2843242433163442 - i,c1(i)= 110 -1.5063640269446592 - i,c1(i)= 106 2.0868192423092777 - i,c1(i)= 107 3.3519057078058676 - i,c1(i)= 99 -2.6080517500381353 - i,c1(i)= 100 0.24903402124904728 - i,c1(i)= 101 2.4360383716585670 - i,c1(i)= 111 0.31508899524748135 - i,c1(i)= 112 0.25549978308529880 - i,c1(i)= 113 -0.19213886643098801 - i,c1(i)= 114 0.13532096747440070 - i,c1(i)= 115 -2.8953035917158214 - i,c1(i)= 108 -0.73567033192158182 - i,c1(i)= 109 -2.2843242433163442 - i,c1(i)= 110 -1.5063640269446592 - i,c1(i)= 111 0.31508899524748135 - i,c1(i)= 112 0.25549978308529880 - i,c1(i)= 102 -0.63750063429162585 - i,c1(i)= 103 -1.2494018551563280 - i,c1(i)= 104 3.7001477714348594 - i,c1(i)= 105 -0.12756931101529137 - i,c1(i)= 116 -2.1333362194377519 - i,c1(i)= 117 -1.5265856545018242 - i,c1(i)= 113 -0.19213886643098801 - i,c1(i)= 114 0.13532096747440070 - i,c1(i)= 115 -2.8953035917158214 - i,c1(i)= 106 2.0868192423092777 - i,c1(i)= 107 3.3519057078058676 - i,c1(i)= 108 -0.73567033192158182 - i,c1(i)= 118 -3.7202683355037021 - i,c1(i)= 119 -0.23833286013350191 - i,c1(i)= 120 1.0381363935991188 - i,c1(i)= 121 -2.2020638706011013 - i,c1(i)= 122 -3.1361811864238156 - i,c1(i)= 123 1.5450182627438531 - i,c1(i)= 124 2.3872747604938267 - i,c1(i)= 116 -2.1333362194377519 - i,c1(i)= 117 -1.5265856545018242 - i,c1(i)= 118 -3.7202683355037021 - i,c1(i)= 119 -0.23833286013350191 - i,c1(i)= 120 1.0381363935991188 - i,c1(i)= 121 -2.2020638706011013 - i,c1(i)= 109 -2.2843242433163442 - i,c1(i)= 110 -1.5063640269446592 - i,c1(i)= 111 0.31508899524748135 - i,c1(i)= 112 0.25549978308529880 - i,c1(i)= 113 -0.19213886643098801 - i,c1(i)= 114 0.13532096747440070 - i,c1(i)= 125 -1.3217387169701729 - i,c1(i)= 126 0.88601079005982819 - i,c1(i)= 127 2.3889109538887769 - i,c1(i)= 128 -2.9518566667040886 - i,c1(i)= 122 -3.1361811864238156 - i,c1(i)= 123 1.5450182627438531 - i,c1(i)= 124 2.3872747604938267 - i,c1(i)= 125 -1.3217387169701729 - i,c1(i)= 126 0.88601079005982819 - i,c1(i)= 115 -2.8953035917158214 - i,c1(i)= 116 -2.1333362194377519 - i,c1(i)= 117 -1.5265856545018242 - i,c1(i)= 118 -3.7202683355037021 - i,c1(i)= 129 2.0932373658913548 - i,c1(i)= 130 4.1823247378566624 - i,c1(i)= 131 -0.33549602982577975 - i,c1(i)= 132 0.74871474379079439 - i,c1(i)= 127 2.3889109538887769 - i,c1(i)= 128 -2.9518566667040886 - i,c1(i)= 129 2.0932373658913548 - i,c1(i)= 130 4.1823247378566624 - i,c1(i)= 133 0.38235181048366013 - i,c1(i)= 119 -0.23833286013350191 - i,c1(i)= 120 1.0381363935991188 - i,c1(i)= 121 -2.2020638706011013 - i,c1(i)= 122 -3.1361811864238156 - i,c1(i)= 123 1.5450182627438531 - i,c1(i)= 134 0.68599383063444186 - i,c1(i)= 135 -2.9386102349860850 - i,c1(i)= 136 0.31827890355023725 - i,c1(i)= 137 2.2720624952687878 - i,c1(i)= 131 -0.33549602982577975 - i,c1(i)= 124 2.3872747604938267 - i,c1(i)= 125 -1.3217387169701729 - i,c1(i)= 126 0.88601079005982819 - i,c1(i)= 127 2.3889109538887769 - i,c1(i)= 138 -0.97644404279094876 - i,c1(i)= 139 -1.0828928564216187 - i,c1(i)= 128 -2.9518566667040886 - i,c1(i)= 129 2.0932373658913548 - i,c1(i)= 130 4.1823247378566624 - i,c1(i)= 131 -0.33549602982577975 - i,c1(i)= 132 0.74871474379079439 - i,c1(i)= 133 0.38235181048366013 - i,c1(i)= 140 3.5964316990415988 - i,c1(i)= 141 -0.30599958790203119 - i,c1(i)= 142 2.1854139668341004 - i,c1(i)= 143 3.1409695145252563 - i,c1(i)= 144 -1.0449692313907502 - i,c1(i)= 145 -2.2267074330406174 - i,c1(i)= 146 -1.6086501213110445 - i,c1(i)= 134 0.68599383063444186 - i,c1(i)= 135 -2.9386102349860850 - i,c1(i)= 147 0.34647548482592849 - i,c1(i)= 136 0.31827890355023725 - i,c1(i)= 137 2.2720624952687878 - i,c1(i)= 138 -0.97644404279094876 - i,c1(i)= 139 -1.0828928564216187 - i,c1(i)= 140 3.5964316990415988 - i,c1(i)= 148 0.33740708790228535 - i,c1(i)= 149 -0.33765966468467007 - i,c1(i)= 141 -0.30599958790203119 - i,c1(i)= 142 2.1854139668341004 - i,c1(i)= 150 0.17922990244174708 - i,c1(i)= 151 -2.9439521843843539 - i,c1(i)= 152 -2.0472654632766201 - i,c1(i)= 153 -1.5511531607251823 - i,c1(i)= 143 3.1409695145252563 - i,c1(i)= 144 -1.0449692313907502 - i,c1(i)= 145 -2.2267074330406174 - i,c1(i)= 146 -1.6086501213110445 - i,c1(i)= 154 -3.6042570233516118 - i,c1(i)= 155 -0.34532210800538921 - i,c1(i)= 156 1.2489396751217403 - i,c1(i)= 157 -2.1297807849710995 - i,c1(i)= 158 -3.3630150709049111 - i,c1(i)= 159 1.4357743654440067 - i,c1(i)= 147 0.34647548482592849 - i,c1(i)= 148 0.33740708790228535 - i,c1(i)= 149 -0.33765966468467007 - i,c1(i)= 150 0.17922990244174708 - i,c1(i)= 151 -2.9439521843843539 - i,c1(i)= 132 0.74871474379079439 - i,c1(i)= 133 0.38235181048366013 - i,c1(i)= 160 2.3984289656131943 - i,c1(i)= 161 -1.3006814552127157 - i,c1(i)= 162 1.2675789284926242 - i,c1(i)= 163 2.3360622980433199 - i,c1(i)= 164 -3.0539869711511471 - i,c1(i)= 165 2.3313745070464140 - i,c1(i)= 134 0.68599383063444186 - i,c1(i)= 135 -2.9386102349860850 - i,c1(i)= 136 0.31827890355023725 - i,c1(i)= 152 -2.0472654632766201 - i,c1(i)= 153 -1.5511531607251823 - i,c1(i)= 154 -3.6042570233516118 - i,c1(i)= 155 -0.34532210800538921 - i,c1(i)= 156 1.2489396751217403 - i,c1(i)= 166 4.2222762057232179 - i,c1(i)= 167 -0.37043625482025877 - i,c1(i)= 168 1.1339532314609091 - i,c1(i)= 169 -0.22942373242380210 - i,c1(i)= 137 2.2720624952687878 - i,c1(i)= 138 -0.97644404279094876 - i,c1(i)= 139 -1.0828928564216187 - i,c1(i)= 140 3.5964316990415988 - i,c1(i)= 157 -2.1297807849710995 - i,c1(i)= 158 -3.3630150709049111 - i,c1(i)= 159 1.4357743654440067 - i,c1(i)= 160 2.3984289656131943 - i,c1(i)= 170 1.7761945091940916 - i,c1(i)= 171 -3.2691687199340347 - i,c1(i)= 141 -0.30599958790203119 - i,c1(i)= 142 2.1854139668341004 - i,c1(i)= 161 -1.3006814552127157 - i,c1(i)= 162 1.2675789284926242 - i,c1(i)= 172 0.38752378585142722 - i,c1(i)= 173 2.1080866188790086 - i,c1(i)= 174 -1.3153874512902717 - i,c1(i)= 175 -0.91638385768690944 - i,c1(i)= 176 3.4927156266483386 - i,c1(i)= 177 -0.48442986478877104 - i,c1(i)= 143 3.1409695145252563 - i,c1(i)= 144 -1.0449692313907502 - i,c1(i)= 145 -2.2267074330406174 - i,c1(i)= 146 -1.6086501213110445 - i,c1(i)= 147 0.34647548482592849 - i,c1(i)= 163 2.3360622980433199 - i,c1(i)= 164 -3.0539869711511471 - i,c1(i)= 165 2.3313745070464140 - i,c1(i)= 166 4.2222762057232179 - i,c1(i)= 167 -0.37043625482025877 - i,c1(i)= 178 2.2840086913589235 - i,c1(i)= 179 2.9300333212446446 - i,c1(i)= 148 0.33740708790228535 - i,c1(i)= 149 -0.33765966468467007 - i,c1(i)= 150 0.17922990244174708 - i,c1(i)= 168 1.1339532314609091 - i,c1(i)= 169 -0.22942373242380210 - i,c1(i)= 151 -2.9439521843843539 - i,c1(i)= 152 -2.0472654632766201 - i,c1(i)= 153 -1.5511531607251823 - i,c1(i)= 154 -3.6042570233516118 - i,c1(i)= 155 -0.34532210800538921 - i,c1(i)= 156 1.2489396751217403 - i,c1(i)= 170 1.7761945091940916 - i,c1(i)= 171 -3.2691687199340347 - i,c1(i)= 172 0.38752378585142722 - i,c1(i)= 173 2.1080866188790086 - i,c1(i)= 174 -1.3153874512902717 - i,c1(i)= 175 -0.91638385768690944 - i,c1(i)= 180 -1.3542681308599187 - i,c1(i)= 157 -2.1297807849710995 - i,c1(i)= 158 -3.3630150709049111 - i,c1(i)= 176 3.4927156266483386 - i,c1(i)= 177 -0.48442986478877104 - i,c1(i)= 178 2.2840086913589235 - i,c1(i)= 159 1.4357743654440067 - i,c1(i)= 160 2.3984289656131943 - i,c1(i)= 161 -1.3006814552127157 - i,c1(i)= 162 1.2675789284926242 - i,c1(i)= 179 2.9300333212446446 - i,c1(i)= 180 -1.3542681308599187 - i,c1(i)= 163 2.3360622980433199 - i,c1(i)= 164 -3.0539869711511471 - i,c1(i)= 165 2.3313745070464140 - i,c1(i)= 166 4.2222762057232179 - i,c1(i)= 167 -0.37043625482025877 - i,c1(i)= 168 1.1339532314609091 - i,c1(i)= 169 -0.22942373242380210 - i,c1(i)= 170 1.7761945091940916 - i,c1(i)= 171 -3.2691687199340347 - i,c1(i)= 172 0.38752378585142722 - i,c1(i)= 173 2.1080866188790086 - i,c1(i)= 174 -1.3153874512902717 - i,c1(i)= 175 -0.91638385768690944 - i,c1(i)= 176 3.4927156266483386 - i,c1(i)= 177 -0.48442986478877104 - i,c1(i)= 178 2.2840086913589235 - i,c1(i)= 179 2.9300333212446446 - i,c1(i)= 180 -1.3542681308599187 - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.3995578638677979 - i,c1(i)= 38 -1.3017918382118887 - i,c1(i)= 39 0.25231601609058696 - i,c1(i)= 40 9.1685173451325680E-002 - i,c1(i)= 41 9.8902730076376122E-002 - i,c1(i)= 42 4.7503097539707981E-002 - i,c1(i)= 43 -2.7980064063787555 - i,c1(i)= 44 -2.3054777317600150 - i,c1(i)= 45 -1.4774506420551079 - i,c1(i)= 46 -3.9522909598078835 - i,c1(i)= 47 -2.4354364389727337E-002 - i,c1(i)= 48 0.61652983055387545 - i,c1(i)= 49 -2.3466300418611055 - i,c1(i)= 50 -2.6825134174616245 - i,c1(i)= 51 1.7635060573435464 - i,c1(i)= 52 2.3649663502550911 - i,c1(i)= 53 -1.3638532404850876 - i,c1(i)= 54 0.12287451319423612 - i,c1(i)= 55 2.4946082655796911 - i,c1(i)= 56 -2.7475960578099716 - i,c1(i)= 57 1.6169630835812356 - i,c1(i)= 58 4.1024218021235495 - i,c1(i)= 59 -0.26561557983682160 - i,c1(i)= 60 -2.1762231549435213E-002 - i,c1(i)= 61 1.6059028962985846 - i,c1(i)= 62 -1.4944075264848578 - i,c1(i)= 63 -2.2774932650901851 - i,c1(i)= 64 0.17978913894785731 - i,c1(i)= 65 2.6000142480483461 - i,c1(i)= 66 -0.29855722579230293 - i,c1(i)= 67 -1.4159108538910372 - i,c1(i)= 68 3.8038638438281196 - i,c1(i)= 69 5.0860965871448463E-002 - i,c1(i)= 70 1.9882245177844546 - i,c1(i)= 71 3.5628419010864789 - i,c1(i)= 72 -0.42637143245241338 - i,c1(i)= 73 -2.3419410535920711 - i,c1(i)= 74 -1.4040779325782740 - i,c1(i)= 75 0.28370250566903416 - i,c1(i)= 76 0.17359247826831223 - i,c1(i)= 77 -4.6618068177305946E-002 - i,c1(i)= 78 9.1412032507054347E-002 - i,c1(i)= 79 -2.8466549990472885 - i,c1(i)= 80 -2.2194069755988837 - i,c1(i)= 81 -1.5020181482784660 - i,c1(i)= 82 -3.8362796476557928 - i,c1(i)= 83 -0.13134361226161462 - i,c1(i)= 84 0.82733311207649707 - i,c1(i)= 85 -2.2743469562311036 - i,c1(i)= 86 -2.9093473019427201 - i,c1(i)= 87 1.6542621600436997 - i,c1(i)= 88 2.3761205553744587 - i,c1(i)= 89 -1.3427959787276302 - i,c1(i)= 90 0.50444265162703217 - i,c1(i)= 91 2.4417596097342340 - i,c1(i)= 92 -2.8497263622570301 - i,c1(i)= 93 1.8551002247362951 - i,c1(i)= 94 4.1423732699901059 - i,c1(i)= 95 -0.30055580483130068 - i,c1(i)= 96 0.36347625612067958 - i,c1(i)= 97 0.99412735339112235 - i,c1(i)= 98 -0.40420684792520789 - i,c1(i)= 99 -2.6080517500381353 - i,c1(i)= 100 0.24903402124904728 - i,c1(i)= 101 2.4360383716585670 - i,c1(i)= 102 -0.63750063429162585 - i,c1(i)= 103 -1.2494018551563280 - i,c1(i)= 104 3.7001477714348594 - i,c1(i)= 105 -0.12756931101529137 - i,c1(i)= 106 2.0868192423092777 - i,c1(i)= 107 3.3519057078058676 - i,c1(i)= 108 -0.73567033192158182 - i,c1(i)= 109 -2.2843242433163442 - i,c1(i)= 110 -1.5063640269446592 - i,c1(i)= 111 0.31508899524748135 - i,c1(i)= 112 0.25549978308529880 - i,c1(i)= 113 -0.19213886643098801 - i,c1(i)= 114 0.13532096747440070 - i,c1(i)= 115 -2.8953035917158214 - i,c1(i)= 116 -2.1333362194377519 - i,c1(i)= 117 -1.5265856545018242 - i,c1(i)= 118 -3.7202683355037021 - i,c1(i)= 119 -0.23833286013350191 - i,c1(i)= 120 1.0381363935991188 - i,c1(i)= 121 -2.2020638706011013 - i,c1(i)= 122 -3.1361811864238156 - i,c1(i)= 123 1.5450182627438531 - i,c1(i)= 124 2.3872747604938267 - i,c1(i)= 125 -1.3217387169701729 - i,c1(i)= 126 0.88601079005982819 - i,c1(i)= 127 2.3889109538887769 - i,c1(i)= 128 -2.9518566667040886 - i,c1(i)= 129 2.0932373658913548 - i,c1(i)= 130 4.1823247378566624 - i,c1(i)= 131 -0.33549602982577975 - i,c1(i)= 132 0.74871474379079439 - i,c1(i)= 133 0.38235181048366013 - i,c1(i)= 134 0.68599383063444186 - i,c1(i)= 135 -2.9386102349860850 - i,c1(i)= 136 0.31827890355023725 - i,c1(i)= 137 2.2720624952687878 - i,c1(i)= 138 -0.97644404279094876 - i,c1(i)= 139 -1.0828928564216187 - i,c1(i)= 140 3.5964316990415988 - i,c1(i)= 141 -0.30599958790203119 - i,c1(i)= 142 2.1854139668341004 - i,c1(i)= 143 3.1409695145252563 - i,c1(i)= 144 -1.0449692313907502 - i,c1(i)= 145 -2.2267074330406174 - i,c1(i)= 146 -1.6086501213110445 - i,c1(i)= 147 0.34647548482592849 - i,c1(i)= 148 0.33740708790228535 - i,c1(i)= 149 -0.33765966468467007 - i,c1(i)= 150 0.17922990244174708 - i,c1(i)= 151 -2.9439521843843539 - i,c1(i)= 152 -2.0472654632766201 - i,c1(i)= 153 -1.5511531607251823 - i,c1(i)= 154 -3.6042570233516118 - i,c1(i)= 155 -0.34532210800538921 - i,c1(i)= 156 1.2489396751217403 - i,c1(i)= 157 -2.1297807849710995 - i,c1(i)= 158 -3.3630150709049111 - i,c1(i)= 159 1.4357743654440067 - i,c1(i)= 160 2.3984289656131943 - i,c1(i)= 161 -1.3006814552127157 - i,c1(i)= 162 1.2675789284926242 - i,c1(i)= 163 2.3360622980433199 - i,c1(i)= 164 -3.0539869711511471 - i,c1(i)= 165 2.3313745070464140 - i,c1(i)= 166 4.2222762057232179 - i,c1(i)= 167 -0.37043625482025877 - i,c1(i)= 168 1.1339532314609091 - i,c1(i)= 169 -0.22942373242380210 - i,c1(i)= 170 1.7761945091940916 - i,c1(i)= 171 -3.2691687199340347 - i,c1(i)= 172 0.38752378585142722 - i,c1(i)= 173 2.1080866188790086 - i,c1(i)= 174 -1.3153874512902717 - i,c1(i)= 175 -0.91638385768690944 - i,c1(i)= 176 3.4927156266483386 - i,c1(i)= 177 -0.48442986478877104 - i,c1(i)= 178 2.2840086913589235 - i,c1(i)= 179 2.9300333212446446 - i,c1(i)= 180 -1.3542681308599187 - neb: sum0= 4.4097871380771939E-002 180 + neb: final energy -156.37324255931964 + neb: sum0= 4.4094603363178039E-002 180 neb: Initial Path Energy neb: ----------------------- - neb: 1 -156.37324321641793 - neb: 2 -156.29343484140384 - neb: 3 -156.17141446060302 - neb: 4 -156.29318524213352 - neb: 5 -156.37324274043999 + neb: 1 -156.37324303475660 + neb: 2 -156.29343473373058 + neb: 3 -156.17141432455057 + neb: 4 -156.29318513404164 + neb: 5 -156.37324255931964 - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321641793 +energy= -156.373243 C -1.300280 -0.634751 0.116911 C 0.005174 0.129343 0.001902 H -1.454897 -1.265552 -0.768832 @@ -3592,7 +4536,7 @@ C 0.058497 1.462640 0.021371 H -0.837380 2.067801 0.121336 H 0.999949 1.996997 -0.061952 12 - energy= -156.29343484140384 +energy= -156.293435 C -1.269791 -0.688878 0.133520 C 0.048518 0.052337 0.025138 H -1.480641 -1.220006 -0.781833 @@ -3606,7 +4550,7 @@ C 0.095140 1.375868 -0.157990 H -0.749267 2.012917 0.026914 H 1.052123 1.885374 -0.225626 12 - energy= -156.17141446060302 +energy= -156.171414 C -1.239301 -0.743006 0.150129 C 0.091861 -0.024669 0.048373 H -1.506384 -1.174459 -0.794833 @@ -3620,7 +4564,7 @@ C 0.131783 1.289095 -0.337351 H -0.661155 1.958033 -0.067507 H 1.104297 1.773751 -0.389300 12 - energy= -156.29318524213352 +energy= -156.293185 C -1.208812 -0.797133 0.166738 C 0.135205 -0.101675 0.071609 H -1.532128 -1.128912 -0.807834 @@ -3634,7 +4578,7 @@ C 0.168426 1.202323 -0.516712 H -0.573042 1.903149 -0.161928 H 1.156471 1.662129 -0.552974 12 - energy= -156.37324274043999 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -3648,11 +4592,11 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - Path Energy, Path Distance, |G_neb|: -1007.8149920869798 6.4486614464789396 0.20999493179782205 - neb: iteration # 1 1 + neb:Path Energy, Path Distance, |G_neb|: -1007.8149912273597 6.4486614464789405 0.20998715047158967 + neb: iteration # 1 neb: using fixed point - neb: ||,= 4.1998986359564408E-002 4.4097871380771939E-002 - neb: running internal beads + neb: ||,= 4.1997430094317931E-002 4.4094603363178039E-002 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -3662,6 +4606,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -3678,9 +4632,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3709,7 +4663,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -3721,315 +4675,570 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 18.3 - Time prior to 1st pass: 18.3 + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216101 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152451 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2935824938 -2.77D+02 2.60D-05 1.38D-06 19.2 - d= 0,ls=0.0,diis 2 -156.2935827344 -2.41D-07 1.14D-05 1.47D-07 19.5 - d= 0,ls=0.0,diis 3 -156.2935827248 9.59D-09 7.65D-06 2.25D-07 19.8 - d= 0,ls=0.0,diis 4 -156.2935827543 -2.94D-08 1.60D-06 6.28D-09 20.1 - d= 0,ls=0.0,diis 5 -156.2935827551 -8.63D-10 3.06D-07 3.39D-10 20.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2935827552 -4.17D-11 8.17D-08 1.69D-11 20.7 - d= 0,ls=0.0,diis 7 -156.2935827552 -3.01D-12 5.27D-08 1.61D-12 21.0 + d= 0,ls=0.0,diis 1 -156.2935823788 -2.77D+02 2.54D-05 1.30D-06 5.6 + d= 0,ls=0.0,diis 2 -156.2935826259 -2.47D-07 6.50D-06 4.69D-08 5.6 - Total DFT energy = -156.293582755165 - One electron energy = -448.282864522261 - Coulomb energy = 195.395400058539 - Exchange-Corr. energy = -24.593122442139 - Nuclear repulsion energy = 121.187004150696 + Total DFT energy = -156.293582625907 + One electron energy = -448.282963864933 + Coulomb energy = 195.395510677874 + Exchange-Corr. energy = -24.593132813093 + Nuclear repulsion energy = 121.187003374244 - Numeric. integr. density = 31.999976979902 + Numeric. integr. density = 31.999976979798 - Total iterative time = 2.7s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008386D+01 + Vector 1 Occ=2.000000D+00 E=-1.013206D+01 + MO Center= 1.2D+00, -7.1D-01, 6.4D-02, r^2= 7.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.975457 6 C s 10 -0.144157 2 C s + 26 0.110011 6 C s 30 -0.090298 6 C s + 15 0.030636 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013007D+01 + MO Center= 7.3D-02, 3.6D-02, 2.6D-02, r^2= 7.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.975340 2 C s 25 0.144269 6 C s + 11 0.110313 2 C s 15 -0.095418 2 C s + 45 0.031833 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011153D+01 + MO Center= -1.3D+00, -6.9D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986051 1 C s 2 0.112755 1 C s + 6 -0.096026 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008378D+01 MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985433 10 C s + 40 0.985433 10 C s 41 0.106847 10 C s + 45 -0.081540 10 C s - Vector 5 Occ=2.000000D+00 E=-8.251086D-01 + Vector 5 Occ=2.000000D+00 E=-8.251079D-01 MO Center= 1.9D-01, -9.9D-02, -1.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363467 2 C s 30 0.260741 6 C s - 6 0.192475 1 C s 11 0.169019 2 C s - 10 -0.167135 2 C s 45 0.154721 10 C s + 15 0.363458 2 C s 30 0.260779 6 C s + 6 0.192490 1 C s 11 0.169015 2 C s + 10 -0.167131 2 C s 45 0.154677 10 C s + 25 -0.116548 6 C s 26 0.116183 6 C s + 41 0.096654 10 C s 2 0.089252 1 C s - Vector 6 Occ=2.000000D+00 E=-6.997593D-01 + Vector 6 Occ=2.000000D+00 E=-6.997674D-01 MO Center= -5.0D-01, -5.9D-01, 9.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.540062 1 C s 30 -0.354187 6 C s - 1 -0.177272 1 C s 2 0.167569 1 C s - 12 -0.159868 2 C px + 6 0.540051 1 C s 30 -0.354233 6 C s + 1 -0.177267 1 C s 2 0.167565 1 C s + 12 -0.159868 2 C px 25 0.118103 6 C s + 26 -0.113115 6 C s 21 0.107068 4 H s + 19 0.103964 3 H s 23 0.100643 5 H s - Vector 7 Occ=2.000000D+00 E=-6.715596D-01 + Vector 7 Occ=2.000000D+00 E=-6.715460D-01 MO Center= 2.3D-01, 4.9D-01, -9.7D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.422352 10 C s 30 -0.329918 6 C s - 13 0.209022 2 C py 41 0.179693 10 C s - 40 -0.172499 10 C s 6 -0.167148 1 C s + 45 0.422333 10 C s 30 -0.329876 6 C s + 13 0.209021 2 C py 41 0.179691 10 C s + 40 -0.172501 10 C s 6 -0.167195 1 C s + 25 0.108637 6 C s 15 0.106012 2 C s + 26 -0.106541 6 C s 49 0.104465 11 H s - Vector 8 Occ=2.000000D+00 E=-5.250147D-01 + Vector 8 Occ=2.000000D+00 E=-5.250144D-01 MO Center= 4.0D-01, 3.8D-02, 9.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.455531 2 C s 30 -0.272003 6 C s - 45 -0.251586 10 C s 27 -0.190510 6 C px - 6 -0.172575 1 C s 43 -0.159969 10 C py + 15 0.455503 2 C s 30 -0.271992 6 C s + 45 -0.251575 10 C s 27 -0.190546 6 C px + 6 -0.172567 1 C s 43 -0.159909 10 C py + 3 0.141036 1 C px 34 -0.120719 7 H s + 36 -0.120063 8 H s 10 -0.118922 2 C s - Vector 9 Occ=2.000000D+00 E=-4.695667D-01 + Vector 9 Occ=2.000000D+00 E=-4.695705D-01 MO Center= 3.1D-01, -3.9D-01, 4.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.207149 6 C pz 34 0.172557 7 H s - 28 -0.164143 6 C py 12 -0.158985 2 C px - 33 0.156554 6 C pz + 29 0.207172 6 C pz 34 0.172566 7 H s + 28 -0.164167 6 C py 12 -0.158974 2 C px + 33 0.156571 6 C pz 42 -0.147368 10 C px + 3 0.128887 1 C px 16 -0.123448 2 C px + 35 0.122769 7 H s 4 0.117611 1 C py - Vector 10 Occ=2.000000D+00 E=-4.506232D-01 - MO Center= 1.2D-01, 3.1D-01, 1.7D-02, r^2= 3.3D+00 + Vector 10 Occ=2.000000D+00 E=-4.506180D-01 + MO Center= 1.1D-01, 3.1D-01, 1.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.240694 10 C py 13 0.224013 2 C py - 27 0.204077 6 C px 45 -0.188611 10 C s - 17 0.166490 2 C py 4 0.157060 1 C py + 43 -0.240668 10 C py 13 0.223963 2 C py + 27 0.204060 6 C px 45 -0.188650 10 C s + 17 0.166451 2 C py 4 0.157137 1 C py + 36 0.140351 8 H s 31 0.132859 6 C px + 3 -0.127811 1 C px 21 0.127850 4 H s - Vector 11 Occ=2.000000D+00 E=-4.306751D-01 + Vector 11 Occ=2.000000D+00 E=-4.306733D-01 MO Center= -4.1D-01, -1.7D-01, 3.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.246974 1 C pz 9 0.182851 1 C pz - 42 0.178365 10 C px 23 0.169573 5 H s + 5 0.247018 1 C pz 9 0.182886 1 C pz + 42 0.178311 10 C px 23 0.169589 5 H s + 24 0.144905 5 H s 12 0.144057 2 C px + 49 -0.124425 11 H s 14 0.122344 2 C pz + 39 -0.119954 9 H s 46 0.117277 10 C px - Vector 12 Occ=2.000000D+00 E=-3.940433D-01 + Vector 12 Occ=2.000000D+00 E=-3.940443D-01 MO Center= -4.1D-01, -3.2D-01, -8.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.244391 1 C pz 9 0.194407 1 C pz - 19 -0.191576 3 H s 29 -0.186374 6 C pz - 20 -0.173468 3 H s 33 -0.167037 6 C pz + 5 0.244354 1 C pz 9 0.194378 1 C pz + 19 -0.191568 3 H s 29 -0.186387 6 C pz + 20 -0.173458 3 H s 33 -0.167047 6 C pz + 43 0.149330 10 C py 4 0.128626 1 C py + 42 -0.126743 10 C px 34 -0.125225 7 H s - Vector 13 Occ=2.000000D+00 E=-3.725287D-01 + Vector 13 Occ=2.000000D+00 E=-3.725328D-01 MO Center= -5.0D-01, -3.0D-01, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.226675 1 C py 21 0.213281 4 H s - 3 -0.205849 1 C px 22 0.201305 4 H s - 27 -0.201254 6 C px 8 0.183825 1 C py - 7 -0.167910 1 C px + 4 0.226600 1 C py 21 0.213281 4 H s + 3 -0.205921 1 C px 22 0.201306 4 H s + 27 -0.201312 6 C px 8 0.183769 1 C py + 7 -0.167963 1 C px 23 -0.144889 5 H s + 36 -0.144015 8 H s 37 -0.142929 8 H s - Vector 14 Occ=2.000000D+00 E=-3.462701D-01 + Vector 14 Occ=2.000000D+00 E=-3.462661D-01 MO Center= 9.1D-02, 1.7D-01, 1.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.214066 1 C px 12 -0.195588 2 C px - 52 0.190597 12 H s 42 0.184798 10 C px - 4 0.177323 1 C py 13 -0.175423 2 C py - 51 0.164767 12 H s 7 0.163137 1 C px - 37 0.157330 8 H s 46 0.151110 10 C px + 3 0.213999 1 C px 12 -0.195501 2 C px + 52 0.190630 12 H s 42 0.184826 10 C px + 4 0.177355 1 C py 13 -0.175479 2 C py + 51 0.164795 12 H s 7 0.163084 1 C px + 37 0.157290 8 H s 46 0.151121 10 C px - Vector 15 Occ=2.000000D+00 E=-3.310699D-01 + Vector 15 Occ=2.000000D+00 E=-3.310697D-01 MO Center= 4.0D-01, -1.0D-01, -8.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.272274 6 C py 32 0.210807 6 C py - 39 -0.197742 9 H s 12 0.167779 2 C px - 14 0.152824 2 C pz + 28 0.272261 6 C py 32 0.210798 6 C py + 39 -0.197717 9 H s 12 0.167796 2 C px + 14 0.152808 2 C pz 50 0.145114 11 H s + 35 -0.135890 7 H s 42 -0.134265 10 C px + 18 0.130923 2 C pz 49 0.131157 11 H s - Vector 16 Occ=2.000000D+00 E=-2.095099D-01 + Vector 16 Occ=2.000000D+00 E=-2.094941D-01 MO Center= 2.5D-01, 5.1D-01, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.389699 10 C pz 44 0.345239 10 C pz - 18 0.293193 2 C pz 14 0.249556 2 C pz - 39 0.234517 9 H s 33 -0.171335 6 C pz + 48 0.389686 10 C pz 44 0.345219 10 C pz + 18 0.293233 2 C pz 14 0.249585 2 C pz + 39 0.234500 9 H s 33 -0.171334 6 C pz + 29 -0.148331 6 C pz 32 -0.126936 6 C py + 38 0.119935 9 H s 28 -0.117869 6 C py - Vector 17 Occ=0.000000D+00 E= 4.214933D-02 + Vector 17 Occ=0.000000D+00 E= 4.216087D-02 MO Center= 3.7D-02, 3.6D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.663228 2 C pz 48 -0.591659 10 C pz - 39 0.539454 9 H s 20 0.419544 3 H s - 14 0.377785 2 C pz 44 -0.293686 10 C pz - 35 -0.154829 7 H s 45 0.152660 10 C s + 18 0.663157 2 C pz 48 -0.591637 10 C pz + 39 0.539767 9 H s 20 0.419627 3 H s + 14 0.377743 2 C pz 44 -0.293656 10 C pz + 35 -0.154722 7 H s 45 0.152580 10 C s + 9 0.142794 1 C pz 6 -0.139043 1 C s - Vector 18 Occ=0.000000D+00 E= 5.190868D-02 + Vector 18 Occ=0.000000D+00 E= 5.190595D-02 MO Center= 8.7D-01, -7.5D-01, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.027302 9 H s 30 -0.883812 6 C s - 33 0.535733 6 C pz 35 0.429405 7 H s - 32 0.391287 6 C py 6 -0.291807 1 C s - 24 0.249023 5 H s 29 0.240420 6 C pz - 45 -0.241106 10 C s 20 0.179869 3 H s + 39 1.027132 9 H s 30 -0.883811 6 C s + 33 0.535672 6 C pz 35 0.429482 7 H s + 32 0.391297 6 C py 6 -0.291761 1 C s + 24 0.249064 5 H s 29 0.240404 6 C pz + 45 -0.241123 10 C s 20 0.179735 3 H s - Vector 19 Occ=0.000000D+00 E= 1.350085D-01 + Vector 19 Occ=0.000000D+00 E= 1.350084D-01 MO Center= 1.0D-01, 9.9D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.312365 1 C s 37 -1.018705 8 H s - 22 -0.919933 4 H s 30 0.682415 6 C s - 52 -0.663931 12 H s 45 0.571655 10 C s - 31 0.565956 6 C px 24 -0.539357 5 H s - 47 0.518124 10 C py 50 -0.450371 11 H s + 6 1.312479 1 C s 37 -1.018754 8 H s + 22 -0.919967 4 H s 30 0.682509 6 C s + 52 -0.663781 12 H s 45 0.571489 10 C s + 31 0.565956 6 C px 24 -0.539436 5 H s + 47 0.518053 10 C py 50 -0.450266 11 H s - Vector 20 Occ=0.000000D+00 E= 1.683653D-01 + Vector 20 Occ=0.000000D+00 E= 1.683616D-01 MO Center= 4.2D-01, -6.7D-01, 3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.079860 7 H s 24 0.900177 5 H s - 37 -0.856835 8 H s 33 -0.749296 6 C pz - 8 0.641166 1 C py 32 0.584560 6 C py - 6 -0.572088 1 C s 20 0.460841 3 H s - 50 0.427462 11 H s 39 -0.419995 9 H s + 35 1.080062 7 H s 24 0.900901 5 H s + 37 -0.856701 8 H s 33 -0.749439 6 C pz + 8 0.641594 1 C py 32 0.584717 6 C py + 6 -0.572250 1 C s 20 0.460802 3 H s + 50 0.426616 11 H s 39 -0.420134 9 H s - Vector 21 Occ=0.000000D+00 E= 1.725519D-01 - MO Center= -8.5D-01, 1.8D-01, 2.9D-01, r^2= 4.9D+00 + Vector 21 Occ=0.000000D+00 E= 1.725539D-01 + MO Center= -8.5D-01, 1.9D-01, 2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.026262 5 H s 22 0.977544 4 H s - 50 0.909275 11 H s 7 0.736835 1 C px - 46 0.683529 10 C px 52 -0.678871 12 H s - 8 -0.591230 1 C py 6 0.420285 1 C s - 31 0.301283 6 C px 9 0.279016 1 C pz + 24 -1.025586 5 H s 22 0.977637 4 H s + 50 0.909523 11 H s 7 0.737141 1 C px + 46 0.683738 10 C px 52 -0.679100 12 H s + 8 -0.590763 1 C py 6 0.419766 1 C s + 31 0.301551 6 C px 9 0.278873 1 C pz - Vector 22 Occ=0.000000D+00 E= 1.846139D-01 + Vector 22 Occ=0.000000D+00 E= 1.846083D-01 MO Center= 1.5D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.688929 1 C s 30 -1.233453 6 C s - 35 1.225947 7 H s 20 -0.993657 3 H s - 22 -0.661346 4 H s 37 0.616816 8 H s - 33 -0.603950 6 C pz 24 -0.536801 5 H s - 45 -0.337891 10 C s 31 -0.334277 6 C px + 6 1.688801 1 C s 30 -1.233754 6 C s + 35 1.225993 7 H s 20 -0.993587 3 H s + 22 -0.661246 4 H s 37 0.617078 8 H s + 33 -0.603933 6 C pz 24 -0.536914 5 H s + 45 -0.337471 10 C s 31 -0.334317 6 C px - Vector 23 Occ=0.000000D+00 E= 2.029549D-01 + Vector 23 Occ=0.000000D+00 E= 2.029621D-01 MO Center= 5.5D-01, 1.1D+00, 1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.823872 10 C s 30 -1.255042 6 C s - 52 -1.205079 12 H s 50 -1.041077 11 H s - 37 0.755468 8 H s 6 -0.599024 1 C s - 35 0.555759 7 H s 17 -0.521517 2 C py - 47 0.453818 10 C py 15 0.394153 2 C s + 45 1.823803 10 C s 30 -1.254891 6 C s + 52 -1.205089 12 H s 50 -1.041116 11 H s + 37 0.755268 8 H s 6 -0.599332 1 C s + 35 0.555546 7 H s 17 -0.521613 2 C py + 47 0.453964 10 C py 15 0.394641 2 C s - Vector 24 Occ=0.000000D+00 E= 2.107782D-01 + Vector 24 Occ=0.000000D+00 E= 2.107750D-01 MO Center= -1.1D+00, -8.4D-01, -1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.500556 3 H s 9 1.274028 1 C pz - 24 -0.902802 5 H s 22 -0.749926 4 H s - 15 0.643618 2 C s 45 -0.562603 10 C s - 30 -0.482768 6 C s 18 -0.373212 2 C pz - 5 0.330435 1 C pz 8 0.305369 1 C py + 20 1.500472 3 H s 9 1.273983 1 C pz + 24 -0.902797 5 H s 22 -0.749998 4 H s + 15 0.643419 2 C s 45 -0.563262 10 C s + 30 -0.482271 6 C s 18 -0.373231 2 C pz + 5 0.330432 1 C pz 8 0.305382 1 C py - Vector 25 Occ=0.000000D+00 E= 2.426556D-01 + Vector 25 Occ=0.000000D+00 E= 2.426568D-01 MO Center= -3.8D-02, 2.5D-01, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.968437 4 H s 50 -0.921676 11 H s - 37 -0.901451 8 H s 35 0.879825 7 H s - 8 -0.863648 1 C py 52 0.794172 12 H s - 32 0.774011 6 C py 46 -0.722216 10 C px - 24 -0.685400 5 H s 6 -0.577329 1 C s + 22 0.968344 4 H s 50 -0.921679 11 H s + 37 -0.901427 8 H s 35 0.879727 7 H s + 8 -0.863698 1 C py 52 0.794273 12 H s + 32 0.773973 6 C py 46 -0.722247 10 C px + 24 -0.685312 5 H s 6 -0.577513 1 C s - Vector 26 Occ=0.000000D+00 E= 2.651886D-01 + Vector 26 Occ=0.000000D+00 E= 2.651859D-01 MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.925320 2 C s 7 -1.149158 1 C px - 6 -1.136164 1 C s 31 0.979369 6 C px - 30 -0.953772 6 C s 45 -0.776806 10 C s - 50 0.640164 11 H s 17 -0.631219 2 C py - 8 -0.491139 1 C py 46 0.450529 10 C px + 15 2.925227 2 C s 7 -1.149158 1 C px + 6 -1.136058 1 C s 31 0.979412 6 C px + 30 -0.953814 6 C s 45 -0.776839 10 C s + 50 0.640341 11 H s 17 -0.631287 2 C py + 8 -0.491004 1 C py 46 0.450592 10 C px - Vector 27 Occ=0.000000D+00 E= 3.601939D-01 - MO Center= 4.4D-01, -5.0D-05, -6.1D-03, r^2= 4.7D+00 + Vector 27 Occ=0.000000D+00 E= 3.601944D-01 + MO Center= 4.4D-01, 1.4D-05, -6.1D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.585170 2 C px 30 -1.816713 6 C s - 46 -1.382540 10 C px 31 1.284232 6 C px - 15 1.260586 2 C s 32 -1.243601 6 C py - 6 1.065268 1 C s 52 1.014332 12 H s - 50 -1.006052 11 H s 7 0.899123 1 C px + 16 2.585167 2 C px 30 -1.816699 6 C s + 46 -1.382619 10 C px 31 1.284245 6 C px + 15 1.260474 2 C s 32 -1.243567 6 C py + 6 1.065268 1 C s 52 1.014413 12 H s + 50 -1.006102 11 H s 7 0.899107 1 C px - Vector 28 Occ=0.000000D+00 E= 4.393374D-01 + Vector 28 Occ=0.000000D+00 E= 4.393477D-01 MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.133026 2 C py 45 -2.791855 10 C s - 47 2.794148 10 C py 15 2.015374 2 C s - 31 -1.176615 6 C px 37 0.772305 8 H s - 7 0.759074 1 C px 30 0.693934 6 C s - 22 0.628590 4 H s 8 -0.559335 1 C py + 17 3.133018 2 C py 45 -2.791915 10 C s + 47 2.794197 10 C py 15 2.015550 2 C s + 31 -1.176520 6 C px 37 0.772286 8 H s + 7 0.759053 1 C px 30 0.693841 6 C s + 22 0.628583 4 H s 8 -0.559330 1 C py - Vector 29 Occ=0.000000D+00 E= 6.436826D-01 + Vector 29 Occ=0.000000D+00 E= 6.436769D-01 MO Center= -1.4D-01, -6.4D-01, 8.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.622262 6 C px 7 -0.544590 1 C px - 27 -0.496050 6 C px 8 0.483808 1 C py - 3 0.439524 1 C px 21 -0.389269 4 H s - 15 0.318060 2 C s 4 -0.310650 1 C py - 36 -0.300464 8 H s 43 0.289029 10 C py + 31 0.622352 6 C px 7 -0.544695 1 C px + 27 -0.496081 6 C px 8 0.483776 1 C py + 3 0.439585 1 C px 21 -0.389260 4 H s + 15 0.318124 2 C s 4 -0.310609 1 C py + 36 -0.300464 8 H s 43 0.288959 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.821658D-01 + MO Center= -3.8D-01, -1.5D-01, -4.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.652410 1 C px 32 -0.614295 6 C py + 46 -0.545763 10 C px 8 0.501713 1 C py + 17 0.502485 2 C py 3 -0.454251 1 C px + 9 -0.448259 1 C pz 28 0.429906 6 C py + 4 -0.394798 1 C py 42 0.356292 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.182860D-01 + MO Center= -5.2D-01, -4.6D-02, 1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.681102 1 C px 9 0.679834 1 C pz + 44 -0.476136 10 C pz 8 0.458317 1 C py + 17 0.445310 2 C py 48 0.411872 10 C pz + 3 -0.400676 1 C px 14 -0.401925 2 C pz + 19 0.376944 3 H s 5 -0.371647 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293353D-01 + MO Center= 4.3D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.789742 6 C px 17 0.755738 2 C py + 9 -0.525517 1 C pz 15 -0.517859 2 C s + 32 0.510462 6 C py 7 0.484888 1 C px + 28 -0.485923 6 C py 27 0.443111 6 C px + 43 0.426744 10 C py 45 -0.406210 10 C s + + Vector 33 Occ=0.000000D+00 E= 7.817214D-01 + MO Center= 5.4D-01, -6.9D-02, 4.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.073062 6 C pz 17 -0.742379 2 C py + 29 -0.677937 6 C pz 48 0.617868 10 C pz + 9 -0.499572 1 C pz 44 -0.490270 10 C pz + 31 0.447078 6 C px 45 0.434224 10 C s + 18 -0.406888 2 C pz 5 0.285030 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.982426D-01 + MO Center= 5.4D-01, -3.5D-01, -1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.178882 2 C py 8 -0.782139 1 C py + 39 0.778907 9 H s 45 -0.648093 10 C s + 38 -0.574571 9 H s 9 -0.564042 1 C pz + 18 0.561670 2 C pz 30 0.557908 6 C s + 46 0.553718 10 C px 36 -0.420433 8 H s + + Vector 35 Occ=0.000000D+00 E= 8.129131D-01 + MO Center= 3.6D-01, 4.0D-01, -1.9D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.723131 2 C py 44 -0.714210 10 C pz + 48 0.711735 10 C pz 33 -0.693870 6 C pz + 45 -0.590566 10 C s 31 -0.511514 6 C px + 39 -0.512262 9 H s 29 0.449374 6 C pz + 18 -0.333866 2 C pz 8 -0.319840 1 C py + + Vector 36 Occ=0.000000D+00 E= 8.607512D-01 + MO Center= -1.3D-01, 4.6D-01, 5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.131283 2 C px 31 0.771818 6 C px + 17 -0.711562 2 C py 49 0.581167 11 H s + 12 -0.560537 2 C px 7 0.516660 1 C px + 47 -0.499125 10 C py 30 -0.435532 6 C s + 8 0.421954 1 C py 13 0.407672 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.676532D-01 + MO Center= 4.2D-02, 6.0D-01, 1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.924393 2 C px 47 0.715917 10 C py + 7 0.662072 1 C px 51 -0.580322 12 H s + 12 -0.488127 2 C px 13 -0.461853 2 C py + 8 0.439850 1 C py 17 0.430086 2 C py + 43 -0.429754 10 C py 33 -0.343163 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.092899D-01 + MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.215064 1 C pz 18 -1.191849 2 C pz + 17 1.017170 2 C py 33 0.859387 6 C pz + 16 -0.815733 2 C px 8 -0.766844 1 C py + 45 -0.700525 10 C s 24 -0.671533 5 H s + 30 0.658818 6 C s 14 0.615975 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.796580D-01 + MO Center= 7.8D-01, -3.4D-02, -1.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.053238 6 C py 37 -0.999428 8 H s + 16 -0.944124 2 C px 46 0.891236 10 C px + 52 -0.766681 12 H s 6 -0.720515 1 C s + 18 0.680276 2 C pz 39 0.657503 9 H s + 33 -0.598326 6 C pz 35 0.554502 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.003870D+00 + MO Center= -6.5D-01, -5.6D-01, -1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.487046 1 C py 22 -1.009508 4 H s + 20 0.785066 3 H s 30 -0.774916 6 C s + 7 -0.740104 1 C px 4 -0.722708 1 C py + 17 -0.723689 2 C py 16 0.695651 2 C px + 32 -0.572391 6 C py 45 0.546102 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.026887D+00 + MO Center= 4.3D-01, -3.9D-01, 3.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.059627 7 H s 46 0.825633 10 C px + 32 0.748075 6 C py 17 -0.744279 2 C py + 16 -0.722808 2 C px 34 -0.713830 7 H s + 50 0.662884 11 H s 6 -0.583255 1 C s + 37 -0.572248 8 H s 33 -0.554384 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.065211D+00 + MO Center= 3.1D-02, 2.6D-01, 5.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.381139 10 C px 52 -1.130236 12 H s + 50 0.981242 11 H s 24 0.851272 5 H s + 35 -0.777274 7 H s 37 0.753517 8 H s + 42 -0.695448 10 C px 32 -0.633153 6 C py + 20 -0.563690 3 H s 9 -0.506347 1 C pz + + Vector 43 Occ=0.000000D+00 E= 1.079852D+00 + MO Center= -6.3D-01, -4.0D-01, -1.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.056443 3 H s 46 0.843984 10 C px + 24 -0.836213 5 H s 52 -0.758198 12 H s + 19 -0.665221 3 H s 50 0.663983 11 H s + 23 0.659992 5 H s 9 0.529510 1 C pz + 5 -0.516763 1 C pz 39 -0.513371 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.092046D+00 + MO Center= -9.9D-01, -3.7D-01, 1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.907607 4 H s 22 -0.773396 4 H s + 46 -0.679272 10 C px 32 0.556647 6 C py + 23 -0.493339 5 H s 16 -0.436117 2 C px + 20 0.413110 3 H s 19 -0.410899 3 H s + 31 0.407316 6 C px 24 0.386086 5 H s + + Vector 45 Occ=0.000000D+00 E= 1.138380D+00 + MO Center= 1.8D-01, -6.4D-01, 3.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.333085 6 C px 17 -1.194368 2 C py + 37 -0.882118 8 H s 35 -0.844249 7 H s + 16 0.789959 2 C px 22 0.711039 4 H s + 34 0.664249 7 H s 47 -0.653038 10 C py + 7 0.585467 1 C px 45 0.578914 10 C s + + Vector 46 Occ=0.000000D+00 E= 1.140209D+00 + MO Center= -3.8D-02, 4.3D-01, -4.5D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.295100 10 C py 50 -0.969983 11 H s + 17 0.868560 2 C py 22 0.833176 4 H s + 7 0.726009 1 C px 52 -0.699084 12 H s + 32 0.652510 6 C py 43 -0.614504 10 C py + 36 -0.606423 8 H s 37 0.543505 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.221099D+00 + MO Center= 5.4D-01, -2.0D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.282502 2 C py 45 -1.895583 10 C s + 30 1.186736 6 C s 47 1.185969 10 C py + 15 0.870964 2 C s 6 0.852745 1 C s + 32 -0.856622 6 C py 13 -0.732748 2 C py + 7 0.716148 1 C px 33 0.607684 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.460926D+00 + MO Center= -1.0D-01, 4.5D-01, -8.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.631015 10 C s 17 -1.297318 2 C py + 41 -1.234657 10 C s 16 -1.221716 2 C px + 11 -0.820510 2 C s 30 0.801400 6 C s + 52 -0.740648 12 H s 2 -0.675189 1 C s + 46 0.643675 10 C px 7 -0.596195 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.494863D+00 + MO Center= 1.8D-02, 7.7D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.139433 2 C px 46 -2.595286 10 C px + 30 -2.437682 6 C s 6 1.692771 1 C s + 45 1.107108 10 C s 50 -0.896263 11 H s + 12 -0.780997 2 C px 8 0.715588 1 C py + 17 -0.708100 2 C py 32 -0.708310 6 C py + + Vector 50 Occ=0.000000D+00 E= 1.761384D+00 + MO Center= 5.0D-01, -1.8D-01, 4.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.137203 6 C s 6 2.351771 1 C s + 26 -1.531491 6 C s 45 -1.504143 10 C s + 15 -1.342814 2 C s 17 1.012508 2 C py + 2 -0.974016 1 C s 41 0.786009 10 C s + 32 0.659258 6 C py 37 -0.614333 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.829432D+00 + MO Center= 2.2D-01, 3.0D-01, 1.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.663862 2 C s 45 -3.655766 10 C s + 30 -2.557332 6 C s 11 -1.580776 2 C s + 16 1.484072 2 C px 17 1.290360 2 C py + 47 1.177401 10 C py 6 1.158808 1 C s + 41 1.013061 10 C s 32 -0.761262 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.040895D+00 + MO Center= -5.0D-01, -5.7D-01, 2.9D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.691625 1 C s 15 -2.425071 2 C s + 16 2.174091 2 C px 30 -2.091149 6 C s + 2 -1.654586 1 C s 26 0.976211 6 C s + 11 0.953220 2 C s 7 0.862829 1 C px + 45 0.861900 10 C s 32 -0.554006 6 C py center of mass -------------- - x = 0.04488792 y = -0.03149579 z = 0.02374575 + x = 0.04488793 y = -0.03149578 z = 0.02374579 moments of inertia (a.u.) ------------------ - 189.533276026572 -8.804689592578 7.547155137337 - -8.804689592578 213.380725068071 18.890569412397 - 7.547155137337 18.890569412397 371.363818936149 + 189.533278050718 -8.804687341440 7.547152696777 + -8.804687341440 213.380729954665 18.890572468792 + 7.547152696777 18.890572468792 371.363824139583 Multipole analysis of the density --------------------------------- @@ -4038,19 +5247,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.010252 -0.554510 -0.554510 1.098769 - 1 0 1 0 -0.284611 0.833346 0.833346 -1.951303 - 1 0 0 1 0.079113 -0.254799 -0.254799 0.588711 + 1 1 0 0 -0.010285 -0.554527 -0.554527 1.098769 + 1 0 1 0 -0.284258 0.833523 0.833523 -1.951303 + 1 0 0 1 0.078948 -0.254882 -0.254882 0.588712 - 2 2 0 0 -18.883081 -73.889298 -73.889298 128.895515 - 2 1 1 0 0.307626 -3.068326 -3.068326 6.444278 - 2 1 0 1 0.189297 2.728683 2.728683 -5.268069 - 2 0 2 0 -20.247007 -65.862344 -65.862344 111.477680 - 2 0 1 1 -0.407903 5.447259 5.447259 -11.302421 - 2 0 0 2 -20.582632 -17.630932 -17.630932 14.679233 + 2 2 0 0 -18.883408 -73.889462 -73.889462 128.895517 + 2 1 1 0 0.307783 -3.068247 -3.068247 6.444277 + 2 1 0 1 0.189211 2.728640 2.728640 -5.268068 + 2 0 2 0 -20.246743 -65.862212 -65.862212 111.477680 + 2 0 1 1 -0.407972 5.447225 5.447225 -11.302422 + 2 0 0 2 -20.582423 -17.630828 -17.630828 14.679233 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -4071,28 +5341,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.399469 -1.301810 0.252400 -0.005538 -0.004006 -0.006573 - 2 C 0.091299 0.099404 0.047925 0.042989 -0.057983 -0.039644 - 3 H -2.798053 -2.305501 -1.477578 0.001845 0.007237 0.011234 - 4 H -3.952274 -0.024346 0.616655 0.004905 -0.006876 -0.000445 - 5 H -2.346579 -2.682708 1.763513 -0.000990 0.006518 -0.006948 - 6 C 2.365042 -1.363865 0.122225 -0.006708 0.002386 0.086408 - 7 H 2.494542 -2.747866 1.616972 0.003666 0.020998 0.012832 - 8 H 4.102428 -0.265606 -0.021504 0.001605 -0.002956 -0.003811 - 9 H 1.606059 -1.494255 -2.277190 -0.050504 0.046922 -0.049144 - 10 C 0.179841 2.600008 -0.298592 -0.001195 -0.008927 -0.015879 - 11 H -1.415922 3.803833 0.050639 0.010642 -0.002857 0.012047 - 12 H 1.988288 3.562726 -0.426547 -0.000719 -0.000457 -0.000079 + 1 C -2.399469 -1.301810 0.252400 -0.005540 -0.004006 -0.006571 + 2 C 0.091299 0.099404 0.047925 0.042992 -0.058007 -0.039636 + 3 H -2.798053 -2.305501 -1.477578 0.001846 0.007238 0.011235 + 4 H -3.952274 -0.024346 0.616655 0.004905 -0.006875 -0.000445 + 5 H -2.346579 -2.682708 1.763513 -0.000989 0.006521 -0.006951 + 6 C 2.365042 -1.363865 0.122226 -0.006708 0.002389 0.086417 + 7 H 2.494542 -2.747866 1.616972 0.003665 0.021001 0.012824 + 8 H 4.102428 -0.265606 -0.021504 0.001606 -0.002955 -0.003812 + 9 H 1.606059 -1.494255 -2.277190 -0.050504 0.046922 -0.049146 + 10 C 0.179841 2.600008 -0.298592 -0.001196 -0.008923 -0.015888 + 11 H -1.415922 3.803833 0.050639 0.010639 -0.002852 0.012051 + 12 H 1.988288 3.562726 -0.426547 -0.000714 -0.000453 -0.000079 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.29358275516529 + neb: final energy -156.29358262590659 neb: running bead 3 NWChem DFT Module @@ -4102,6 +5372,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -4118,9 +5398,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -4149,7 +5429,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -4161,331 +5441,575 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 21.7 - Time prior to 1st pass: 21.7 + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216101 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.965D+05 #integrals = 8.935D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152451 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 31.999959824415 + Grid integrated density: 31.999959823785 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1715589056 -2.78D+02 2.01D-05 1.05D-06 22.3 - Grid integrated density: 31.999959821840 + d= 0,ls=0.0,diis 1 -156.1715587722 -2.78D+02 2.02D-05 1.05D-06 6.0 + Grid integrated density: 31.999959821155 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.1715590555 -1.50D-07 7.63D-06 8.16D-08 22.6 - Grid integrated density: 31.999959822601 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.1715590562 -7.52D-10 4.76D-06 7.70D-08 22.9 - Grid integrated density: 31.999959822353 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.1715590666 -1.04D-08 1.42D-06 8.52D-10 23.2 - Grid integrated density: 31.999959822404 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.1715590663 2.31D-10 9.72D-07 2.28D-09 23.5 - Grid integrated density: 31.999959822414 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1715590667 -3.63D-10 9.15D-08 2.71D-11 23.8 - Grid integrated density: 31.999959822407 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.1715590667 -3.75D-12 2.59D-08 6.41D-13 24.1 + d= 0,ls=0.0,diis 2 -156.1715589224 -1.50D-07 7.46D-06 8.14D-08 6.0 - Total DFT energy = -156.171559066702 - One electron energy = -449.295119246774 - Coulomb energy = 195.895031493376 - Exchange-Corr. energy = -24.573277643570 - Nuclear repulsion energy = 121.801806330267 + Total DFT energy = -156.171558922430 + One electron energy = -449.294463263249 + Coulomb energy = 195.894343351627 + Exchange-Corr. energy = -24.573245062522 + Nuclear repulsion energy = 121.801806051714 - Numeric. integr. density = 31.999959822407 + Numeric. integr. density = 31.999959821155 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008653D+01 + Vector 1 Occ=2.000000D+00 E=-1.016995D+01 + MO Center= 9.2D-02, -2.5D-02, 4.8D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986595 2 C s 11 0.114925 2 C s + 15 -0.111753 2 C s 30 0.030884 6 C s + 45 0.030890 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012232D+01 + MO Center= -1.2D+00, -7.4D-01, 1.5D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986272 1 C s 2 0.112870 1 C s + 6 -0.096319 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.008698D+01 + MO Center= 1.2D+00, -5.7D-01, 2.2D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.950434 6 C s 40 -0.261264 10 C s + 26 0.104206 6 C s 30 -0.079322 6 C s + 41 -0.029576 10 C s 45 0.025028 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.008654D+01 MO Center= 2.1D-01, 1.1D+00, -2.9D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.950070 10 C s 25 0.262025 6 C s + 40 0.950357 10 C s 25 0.260984 6 C s + 41 0.103639 10 C s 45 -0.077394 10 C s + 26 0.027531 6 C s - Vector 5 Occ=2.000000D+00 E=-8.454371D-01 + Vector 5 Occ=2.000000D+00 E=-8.454663D-01 MO Center= 1.0D-01, -4.7D-02, -4.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468324 2 C s 6 0.195075 1 C s - 10 -0.180101 2 C s 11 0.173530 2 C s + 15 0.468361 2 C s 6 0.195047 1 C s + 10 -0.180109 2 C s 11 0.173544 2 C s + 30 0.137011 6 C s 45 0.136428 10 C s + 26 0.099244 6 C s 41 0.099063 10 C s + 25 -0.093182 6 C s 40 -0.092988 10 C s - Vector 6 Occ=2.000000D+00 E=-7.088425D-01 + Vector 6 Occ=2.000000D+00 E=-7.088551D-01 MO Center= -7.4D-01, -4.8D-01, 8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562634 1 C s 1 -0.186118 1 C s - 2 0.176984 1 C s 30 -0.163310 6 C s - 45 -0.161852 10 C s 12 -0.155608 2 C px + 6 0.562632 1 C s 1 -0.186119 1 C s + 2 0.176985 1 C s 30 -0.163302 6 C s + 45 -0.161841 10 C s 12 -0.155628 2 C px + 19 0.113371 3 H s 21 0.110178 4 H s + 23 0.110100 5 H s 15 -0.101467 2 C s - Vector 7 Occ=2.000000D+00 E=-6.630809D-01 + Vector 7 Occ=2.000000D+00 E=-6.630994D-01 MO Center= 5.0D-01, 2.1D-01, 7.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.388995 6 C s 45 -0.389172 10 C s - 13 -0.206667 2 C py 26 0.150815 6 C s - 41 -0.151080 10 C s + 30 0.388981 6 C s 45 -0.389158 10 C s + 13 -0.206694 2 C py 26 0.150814 6 C s + 41 -0.151080 10 C s 25 -0.149072 6 C s + 40 0.149334 10 C s 12 0.115922 2 C px + 34 0.100091 7 H s 49 -0.099989 11 H s - Vector 8 Occ=2.000000D+00 E=-5.286643D-01 + Vector 8 Occ=2.000000D+00 E=-5.286751D-01 MO Center= 3.5D-01, 1.2D-01, 6.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.489346 2 C s 30 -0.312205 6 C s - 45 -0.312203 10 C s 6 -0.167760 1 C s - 43 -0.158797 10 C py + 15 0.489357 2 C s 30 -0.312212 6 C s + 45 -0.312209 10 C s 6 -0.167786 1 C s + 43 -0.158787 10 C py 3 0.140653 1 C px + 27 -0.137437 6 C px 36 -0.113065 8 H s + 51 -0.112964 12 H s 34 -0.109551 7 H s - Vector 9 Occ=2.000000D+00 E=-4.778844D-01 + Vector 9 Occ=2.000000D+00 E=-4.779000D-01 MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.173126 2 C px 16 -0.169385 2 C px - 3 0.162326 1 C px 14 0.154968 2 C pz + 12 -0.173144 2 C px 16 -0.169408 2 C px + 3 0.162328 1 C px 14 0.154988 2 C pz + 42 -0.147540 10 C px 19 -0.145853 3 H s + 4 0.128531 1 C py 18 0.128147 2 C pz + 6 -0.127365 1 C s 5 0.123489 1 C pz - Vector 10 Occ=2.000000D+00 E=-4.508014D-01 - MO Center= 3.3D-02, -3.7D-02, 1.2D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.508138D-01 + MO Center= 3.4D-02, -3.7D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.206870 1 C py 27 0.202623 6 C px - 13 0.191136 2 C py 43 -0.177006 10 C py - 30 0.169235 6 C s 45 -0.169491 10 C s - 17 0.154439 2 C py + 4 0.206845 1 C py 27 0.202636 6 C px + 13 0.191157 2 C py 43 -0.177026 10 C py + 30 0.169270 6 C s 45 -0.169527 10 C s + 17 0.154466 2 C py 8 0.146774 1 C py + 23 -0.129390 5 H s 21 0.127962 4 H s - Vector 11 Occ=2.000000D+00 E=-4.380442D-01 + Vector 11 Occ=2.000000D+00 E=-4.380566D-01 MO Center= -5.6D-01, -3.8D-01, 6.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.275257 1 C pz 9 0.212778 1 C pz + 5 0.275239 1 C pz 9 0.212764 1 C pz + 19 -0.149348 3 H s 28 0.148553 6 C py + 12 0.133961 2 C px 20 -0.132580 3 H s + 21 0.115490 4 H s 23 0.113391 5 H s + 14 0.111269 2 C pz 43 -0.110479 10 C py - Vector 12 Occ=2.000000D+00 E=-3.808241D-01 + Vector 12 Occ=2.000000D+00 E=-3.808380D-01 MO Center= -5.8D-01, -3.4D-01, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.247205 1 C py 13 -0.212076 2 C py - 8 0.204092 1 C py 43 0.200895 10 C py - 27 -0.184088 6 C px 21 0.181281 4 H s - 23 -0.182017 5 H s 22 0.176545 4 H s - 24 -0.177234 5 H s + 4 0.247216 1 C py 13 -0.212073 2 C py + 8 0.204102 1 C py 43 0.200892 10 C py + 27 -0.184056 6 C px 21 0.181286 4 H s + 23 -0.182022 5 H s 22 0.176547 4 H s + 24 -0.177236 5 H s 17 -0.143540 2 C py - Vector 13 Occ=2.000000D+00 E=-3.610052D-01 + Vector 13 Occ=2.000000D+00 E=-3.610192D-01 MO Center= -1.2D-01, -2.7D-01, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.248744 9 H s 5 0.209827 1 C pz - 19 -0.183348 3 H s 20 -0.179675 3 H s - 9 0.177452 1 C pz 14 -0.167819 2 C pz - 18 -0.159173 2 C pz 38 0.157995 9 H s + 39 0.248689 9 H s 5 0.209839 1 C pz + 19 -0.183364 3 H s 20 -0.179687 3 H s + 9 0.177468 1 C pz 14 -0.167813 2 C pz + 18 -0.159165 2 C pz 38 0.157967 9 H s + 44 -0.149880 10 C pz 12 -0.136190 2 C px - Vector 14 Occ=2.000000D+00 E=-3.589072D-01 + Vector 14 Occ=2.000000D+00 E=-3.589137D-01 MO Center= 6.6D-01, 3.3D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.252985 10 C px 28 0.231225 6 C py - 46 -0.195945 10 C px 34 -0.183824 7 H s - 49 0.183643 11 H s 35 -0.182207 7 H s - 50 0.179908 11 H s 32 0.172094 6 C py + 42 -0.252994 10 C px 28 0.231202 6 C py + 46 -0.195951 10 C px 34 -0.183816 7 H s + 49 0.183634 11 H s 35 -0.182190 7 H s + 50 0.179898 11 H s 32 0.172081 6 C py + 29 -0.145045 6 C pz 51 -0.143827 12 H s - Vector 15 Occ=2.000000D+00 E=-3.478965D-01 + Vector 15 Occ=2.000000D+00 E=-3.479085D-01 MO Center= 2.9D-01, 8.6D-02, 9.8D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.216287 1 C px 42 0.192049 10 C px - 12 -0.189484 2 C px 7 0.173427 1 C px - 52 0.170406 12 H s 37 0.169489 8 H s - 46 0.160914 10 C px 27 0.158541 6 C px - 6 0.155197 1 C s + 3 0.216256 1 C px 42 0.192063 10 C px + 12 -0.189454 2 C px 7 0.173401 1 C px + 52 0.170393 12 H s 37 0.169471 8 H s + 46 0.160927 10 C px 27 0.158524 6 C px + 6 0.155185 1 C s 51 0.149395 12 H s - Vector 16 Occ=2.000000D+00 E=-1.466716D-01 + Vector 16 Occ=2.000000D+00 E=-1.466806D-01 MO Center= 6.8D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.468976 10 C pz 33 -0.412281 6 C pz - 44 0.337217 10 C pz 29 -0.275512 6 C pz - 32 -0.240466 6 C py 28 -0.205939 6 C py + 48 0.468972 10 C pz 33 -0.412282 6 C pz + 44 0.337218 10 C pz 29 -0.275517 6 C pz + 32 -0.240465 6 C py 28 -0.205938 6 C py + 30 0.101387 6 C s 45 -0.100925 10 C s + 42 0.078218 10 C px 46 0.077053 10 C px - Vector 17 Occ=0.000000D+00 E=-6.467727D-02 + Vector 17 Occ=0.000000D+00 E=-6.468084D-02 MO Center= 5.0D-01, -8.7D-02, -9.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.906075 9 H s 38 0.284101 9 H s - 18 0.269435 2 C pz 48 0.253602 10 C pz - 33 0.241143 6 C pz 30 -0.223928 6 C s - 45 -0.223299 10 C s 29 0.192167 6 C pz - 44 0.184658 10 C pz 15 -0.182796 2 C s + 39 0.906099 9 H s 38 0.284108 9 H s + 18 0.269464 2 C pz 48 0.253573 10 C pz + 33 0.241115 6 C pz 30 -0.223916 6 C s + 45 -0.223288 10 C s 29 0.192152 6 C pz + 44 0.184642 10 C pz 15 -0.182785 2 C s - Vector 18 Occ=0.000000D+00 E= 3.006361D-02 - MO Center= 2.4D-01, -8.2D-03, -1.8D-01, r^2= 2.9D+00 + Vector 18 Occ=0.000000D+00 E= 3.004285D-02 + MO Center= 2.4D-01, -8.1D-03, -1.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.741113 2 C pz 20 0.405508 3 H s - 48 -0.394302 10 C pz 14 0.384050 2 C pz - 33 -0.352036 6 C pz 39 0.340890 9 H s - 30 0.316576 6 C s 45 0.317766 10 C s - 15 -0.278383 2 C s 32 -0.215589 6 C py + 18 0.741077 2 C pz 20 0.405448 3 H s + 48 -0.394326 10 C pz 14 0.384059 2 C pz + 33 -0.352059 6 C pz 39 0.340833 9 H s + 30 0.316553 6 C s 45 0.317743 10 C s + 15 -0.278336 2 C s 32 -0.215594 6 C py - Vector 19 Occ=0.000000D+00 E= 1.342986D-01 + Vector 19 Occ=0.000000D+00 E= 1.342957D-01 MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.669109 1 C s 22 -0.917083 4 H s - 24 -0.920953 5 H s 37 -0.649897 8 H s - 52 -0.648672 12 H s 20 -0.620589 3 H s - 30 0.558369 6 C s 45 0.556779 10 C s - 47 0.461704 10 C py 31 0.444229 6 C px + 6 1.669136 1 C s 22 -0.917099 4 H s + 24 -0.920972 5 H s 37 -0.649893 8 H s + 52 -0.648666 12 H s 20 -0.620565 3 H s + 30 0.558345 6 C s 45 0.556749 10 C s + 47 0.461701 10 C py 31 0.444231 6 C px - Vector 20 Occ=0.000000D+00 E= 1.677810D-01 + Vector 20 Occ=0.000000D+00 E= 1.677748D-01 MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.233482 4 H s 24 -1.227010 5 H s - 8 -0.959677 1 C py 7 0.542526 1 C px - 35 -0.491508 7 H s 50 0.488577 11 H s - 32 -0.377068 6 C py 46 0.345447 10 C px - 52 -0.306735 12 H s 37 0.300352 8 H s + 22 1.233464 4 H s 24 -1.227014 5 H s + 8 -0.959692 1 C py 7 0.542477 1 C px + 35 -0.491544 7 H s 50 0.488517 11 H s + 32 -0.377099 6 C py 46 0.345396 10 C px + 52 -0.306685 12 H s 37 0.300406 8 H s - Vector 21 Occ=0.000000D+00 E= 1.691508D-01 + Vector 21 Occ=0.000000D+00 E= 1.691424D-01 MO Center= 4.5D-01, 2.0D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.830910 8 H s 52 0.828914 12 H s - 35 -0.766917 7 H s 50 -0.763482 11 H s - 7 -0.717897 1 C px 46 -0.665473 10 C px - 15 0.552462 2 C s 32 -0.450645 6 C py - 8 -0.417060 1 C py 31 -0.394509 6 C px + 37 0.830766 8 H s 52 0.828805 12 H s + 35 -0.766958 7 H s 50 -0.763580 11 H s + 7 -0.718018 1 C px 46 -0.665428 10 C px + 15 0.552663 2 C s 32 -0.450590 6 C py + 8 -0.417020 1 C py 31 -0.394422 6 C px - Vector 22 Occ=0.000000D+00 E= 1.868562D-01 + Vector 22 Occ=0.000000D+00 E= 1.868508D-01 MO Center= -3.7D-01, -3.6D-01, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.749638 1 C s 20 -1.284050 3 H s - 30 -0.776577 6 C s 45 -0.773368 10 C s - 50 0.722933 11 H s 15 -0.717050 2 C s - 35 0.716777 7 H s 9 -0.554473 1 C pz - 37 0.529631 8 H s 52 0.522667 12 H s + 6 1.749639 1 C s 20 -1.284186 3 H s + 30 -0.776540 6 C s 45 -0.773315 10 C s + 50 0.722758 11 H s 15 -0.717036 2 C s + 35 0.716610 7 H s 9 -0.554551 1 C pz + 37 0.529769 8 H s 52 0.522796 12 H s - Vector 23 Occ=0.000000D+00 E= 2.069994D-01 - MO Center= -8.8D-01, -6.2D-01, -6.0D-03, r^2= 4.9D+00 + Vector 23 Occ=0.000000D+00 E= 2.069939D-01 + MO Center= -8.8D-01, -6.2D-01, -5.9D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.293408 3 H s 9 1.211350 1 C pz - 22 -0.906592 4 H s 24 -0.906596 5 H s - 30 -0.842088 6 C s 45 -0.788627 10 C s - 15 0.633733 2 C s 35 0.440973 7 H s - 37 0.424861 8 H s 50 0.411125 11 H s + 20 1.293343 3 H s 9 1.211310 1 C pz + 22 -0.906594 4 H s 24 -0.906599 5 H s + 30 -0.842186 6 C s 45 -0.788670 10 C s + 15 0.633717 2 C s 35 0.441038 7 H s + 37 0.424917 8 H s 50 0.411160 11 H s - Vector 24 Occ=0.000000D+00 E= 2.128065D-01 + Vector 24 Occ=0.000000D+00 E= 2.128023D-01 MO Center= 9.6D-01, 5.4D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.682236 10 C s 30 1.657182 6 C s - 52 1.001484 12 H s 37 -0.987212 8 H s - 50 0.948530 11 H s 35 -0.936318 7 H s - 17 0.447764 2 C py 47 -0.301813 10 C py - 33 0.272521 6 C pz 16 -0.247582 2 C px + 45 -1.682290 10 C s 30 1.657200 6 C s + 52 1.001469 12 H s 37 -0.987173 8 H s + 50 0.948552 11 H s 35 -0.936318 7 H s + 17 0.447816 2 C py 47 -0.301784 10 C py + 33 0.272516 6 C pz 16 -0.247605 2 C px - Vector 25 Occ=0.000000D+00 E= 2.550353D-01 + Vector 25 Occ=0.000000D+00 E= 2.550310D-01 MO Center= 4.2D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.079355 7 H s 50 -1.057750 11 H s - 37 -0.919082 8 H s 52 0.912662 12 H s - 46 -0.899680 10 C px 32 0.808856 6 C py - 22 0.713376 4 H s 24 -0.707639 5 H s - 8 -0.614535 1 C py 33 -0.456509 6 C pz + 35 1.079376 7 H s 50 -1.057709 11 H s + 37 -0.919091 8 H s 52 0.912637 12 H s + 46 -0.899635 10 C px 32 0.808862 6 C py + 22 0.713390 4 H s 24 -0.707636 5 H s + 8 -0.614580 1 C py 33 -0.456518 6 C pz - Vector 26 Occ=0.000000D+00 E= 2.604479D-01 + Vector 26 Occ=0.000000D+00 E= 2.604291D-01 MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.829486 2 C s 6 -1.283422 1 C s - 7 -1.119806 1 C px 30 -0.774569 6 C s - 45 -0.772936 10 C s 31 0.761593 6 C px - 16 -0.737027 2 C px 8 -0.666274 1 C py - 50 0.630189 11 H s 46 0.609455 10 C px + 15 2.829390 2 C s 6 -1.283336 1 C s + 7 -1.119751 1 C px 30 -0.774600 6 C s + 45 -0.772956 10 C s 31 0.761583 6 C px + 16 -0.736944 2 C px 8 -0.666211 1 C py + 50 0.630299 11 H s 46 0.609526 10 C px - Vector 27 Occ=0.000000D+00 E= 3.765513D-01 + Vector 27 Occ=0.000000D+00 E= 3.765363D-01 MO Center= 5.3D-01, 2.1D-01, 3.8D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.493518 2 C s 16 2.310857 2 C px - 30 -1.646093 6 C s 45 -1.644973 10 C s - 47 1.531277 10 C py 32 -1.500846 6 C py - 17 1.199121 2 C py 7 0.970086 1 C px - 6 0.908128 1 C s 46 -0.899226 10 C px + 15 2.493489 2 C s 16 2.310766 2 C px + 30 -1.646055 6 C s 45 -1.644926 10 C s + 47 1.531242 10 C py 32 -1.500823 6 C py + 17 1.199060 2 C py 7 0.970041 1 C px + 6 0.908061 1 C s 46 -0.899225 10 C px - Vector 28 Occ=0.000000D+00 E= 4.282634D-01 + Vector 28 Occ=0.000000D+00 E= 4.282471D-01 MO Center= 5.5D-01, 2.1D-01, -1.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.705842 2 C py 31 -2.050028 6 C px - 47 1.903725 10 C py 30 1.866363 6 C s - 45 -1.870187 10 C s 16 -1.522694 2 C px - 18 -0.818010 2 C pz 37 0.815120 8 H s - 52 -0.815323 12 H s 8 -0.779248 1 C py + 17 2.705742 2 C py 31 -2.049980 6 C px + 47 1.903678 10 C py 30 1.866272 6 C s + 45 -1.870106 10 C s 16 -1.522630 2 C px + 18 -0.817979 2 C pz 37 0.815146 8 H s + 52 -0.815347 12 H s 8 -0.779226 1 C py - Vector 29 Occ=0.000000D+00 E= 6.471765D-01 + Vector 29 Occ=0.000000D+00 E= 6.471663D-01 MO Center= -4.1D-01, -3.0D-01, 8.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.582137 1 C py 4 -0.428094 1 C py - 27 -0.416549 6 C px 21 -0.384306 4 H s - 23 0.385681 5 H s 43 0.349425 10 C py - 7 -0.329297 1 C px 31 0.325758 6 C px - 42 0.248694 10 C px 46 -0.244677 10 C px + 8 0.582108 1 C py 4 -0.428088 1 C py + 27 -0.416552 6 C px 21 -0.384303 4 H s + 23 0.385677 5 H s 43 0.349424 10 C py + 7 -0.329285 1 C px 31 0.325760 6 C px + 42 0.248694 10 C px 46 -0.244665 10 C px + + Vector 30 Occ=0.000000D+00 E= 6.720368D-01 + MO Center= -4.7D-01, -3.7D-01, -5.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.810289 1 C px 9 -0.615015 1 C pz + 3 -0.594312 1 C px 32 -0.557148 6 C py + 46 -0.541450 10 C px 16 0.373030 2 C px + 39 0.369506 9 H s 28 0.358571 6 C py + 5 0.349038 1 C pz 42 0.343396 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.083944D-01 + MO Center= -7.1D-01, -4.1D-01, 2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.738128 1 C pz 7 0.714311 1 C px + 8 0.625752 1 C py 19 0.444773 3 H s + 3 -0.439380 1 C px 14 -0.427026 2 C pz + 5 -0.401579 1 C pz 15 -0.396975 2 C s + 4 -0.368894 1 C py 16 0.329194 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.460681D-01 + MO Center= 3.8D-01, 1.9D-03, -3.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.040390 9 H s 18 0.706710 2 C pz + 16 -0.607733 2 C px 31 0.565587 6 C px + 47 0.563994 10 C py 7 -0.546800 1 C px + 38 -0.532475 9 H s 14 -0.525012 2 C pz + 43 -0.414063 10 C py 15 0.367289 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.792119D-01 + MO Center= 1.8D-01, 3.8D-02, 8.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.974667 1 C pz 39 -0.543989 9 H s + 18 -0.455545 2 C pz 38 0.402593 9 H s + 44 0.395724 10 C pz 5 -0.383592 1 C pz + 19 0.368770 3 H s 28 0.332579 6 C py + 36 0.313307 8 H s 51 0.312708 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.896174D-01 + MO Center= 6.5D-01, 2.2D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.727717 10 C pz 48 -0.697952 10 C pz + 29 -0.572221 6 C pz 33 0.552300 6 C pz + 32 0.454962 6 C py 28 -0.444032 6 C py + 17 -0.401155 2 C py 8 0.326598 1 C py + 45 0.249067 10 C s 30 -0.246937 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.036180D-01 + MO Center= 6.9D-01, 2.6D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.922739 6 C pz 18 -0.831126 2 C pz + 48 0.795519 10 C pz 29 -0.619059 6 C pz + 44 -0.537073 10 C pz 47 0.494013 10 C py + 17 -0.468032 2 C py 15 0.435310 2 C s + 16 -0.381126 2 C px 14 0.373917 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.608052D-01 + MO Center= 6.3D-01, 3.3D-01, 2.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.911390 2 C py 47 0.887358 10 C py + 31 -0.721644 6 C px 13 -0.556173 2 C py + 16 -0.536554 2 C px 34 0.495224 7 H s + 49 -0.495000 11 H s 33 -0.448314 6 C pz + 36 0.369793 8 H s 43 -0.368261 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.634612D-01 + MO Center= -9.4D-02, -1.0D-01, 9.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.181008 2 C px 7 0.809008 1 C px + 12 -0.668866 2 C px 47 0.655657 10 C py + 18 -0.644976 2 C pz 31 0.572876 6 C px + 8 0.523336 1 C py 17 0.491645 2 C py + 27 -0.357937 6 C px 43 -0.349253 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.329690D-01 + MO Center= -5.4D-01, -4.0D-01, -4.7D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.985291 2 C py 8 -1.698671 1 C py + 30 1.388965 6 C s 45 -1.358233 10 C s + 16 -1.219329 2 C px 7 0.960841 1 C px + 24 -0.906449 5 H s 22 0.877585 4 H s + 4 0.640060 1 C py 18 -0.629825 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.390102D-01 + MO Center= 2.1D-01, -5.3D-02, -3.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.806025 9 H s 16 0.744506 2 C px + 17 0.692968 2 C py 38 0.686645 9 H s + 6 0.587255 1 C s 15 0.585504 2 C s + 32 -0.537170 6 C py 46 -0.494757 10 C px + 49 -0.477789 11 H s 34 -0.460146 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.009185D+00 + MO Center= 1.9D-01, -3.6D-03, -5.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.077977 10 C px 16 -1.014475 2 C px + 9 -0.977773 1 C pz 37 -0.864432 8 H s + 52 -0.861843 12 H s 20 -0.843903 3 H s + 32 0.834361 6 C py 6 -0.737251 1 C s + 35 0.660173 7 H s 50 0.657417 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.054086D+00 + MO Center= -3.2D-01, -3.2D-01, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.056045 3 H s 46 1.013770 10 C px + 16 -0.900166 2 C px 32 0.895658 6 C py + 35 0.790466 7 H s 50 0.788162 11 H s + 6 -0.741070 1 C s 19 -0.702601 3 H s + 9 0.608211 1 C pz 17 -0.610739 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.067716D+00 + MO Center= 1.4D-01, 5.6D-02, 2.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.278580 10 C px 35 -1.005075 7 H s + 50 1.006680 11 H s 32 -0.972573 6 C py + 37 0.920972 8 H s 52 -0.921945 12 H s + 24 0.785417 5 H s 22 -0.778310 4 H s + 8 0.681277 1 C py 31 -0.668988 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.087685D+00 + MO Center= -8.7D-01, -5.5D-01, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.743584 3 H s 24 -0.737458 5 H s + 22 -0.719897 4 H s 18 0.680780 2 C pz + 23 0.624622 5 H s 21 0.599387 4 H s + 19 -0.510419 3 H s 17 0.465963 2 C py + 16 0.461156 2 C px 5 -0.449145 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.090374D+00 + MO Center= -8.6D-01, -4.7D-01, 2.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.991005 10 C px 21 -0.781447 4 H s + 23 0.759891 5 H s 32 -0.698429 6 C py + 22 0.622841 4 H s 31 -0.602294 6 C px + 24 -0.596899 5 H s 37 0.578016 8 H s + 52 -0.580716 12 H s 42 -0.465950 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.140371D+00 + MO Center= 1.2D+00, 5.6D-01, -5.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.306852 10 C py 17 1.200849 2 C py + 31 -0.925998 6 C px 37 0.910187 8 H s + 52 -0.908102 12 H s 32 0.843695 6 C py + 36 -0.727225 8 H s 51 0.724642 12 H s + 35 0.718384 7 H s 50 -0.716786 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.156717D+00 + MO Center= -3.6D-01, -2.4D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.186854 2 C px 7 0.893690 1 C px + 17 0.774213 2 C py 22 0.725635 4 H s + 24 0.727714 5 H s 47 0.689144 10 C py + 15 0.660980 2 C s 31 0.600979 6 C px + 35 -0.580799 7 H s 50 -0.576985 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.226923D+00 + MO Center= 1.9D-01, 8.5D-03, -2.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.815561 2 C py 30 1.604173 6 C s + 45 -1.606040 10 C s 16 -1.580194 2 C px + 31 -1.415143 6 C px 46 1.328934 10 C px + 18 -0.852597 2 C pz 47 0.755280 10 C py + 34 -0.694279 7 H s 49 0.693379 11 H s + + Vector 48 Occ=0.000000D+00 E= 1.460488D+00 + MO Center= 1.7D-01, -2.2D-02, -9.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.438655 2 C px 6 1.835563 1 C s + 17 1.685444 2 C py 46 -1.498806 10 C px + 32 -1.296685 6 C py 30 -1.098283 6 C s + 45 -1.095472 10 C s 18 -0.815481 2 C pz + 7 0.736812 1 C px 33 0.725335 6 C pz + + Vector 49 Occ=0.000000D+00 E= 1.495158D+00 + MO Center= 3.3D-01, 7.6D-02, -5.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.711158 6 C s 45 1.714367 10 C s + 6 1.323064 1 C s 26 -1.102386 6 C s + 41 -1.103720 10 C s 2 -0.731373 1 C s + 18 -0.652881 2 C pz 11 -0.532435 2 C s + 37 -0.516209 8 H s 52 -0.517335 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.671161D+00 + MO Center= 7.1D-01, 3.3D-01, 7.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.358710 6 C s 45 -3.347810 10 C s + 17 1.815566 2 C py 26 -1.383691 6 C s + 41 1.380700 10 C s 16 -1.026815 2 C px + 31 -0.731295 6 C px 47 0.697702 10 C py + 18 -0.549514 2 C pz 35 -0.462580 7 H s + + Vector 51 Occ=0.000000D+00 E= 1.889715D+00 + MO Center= -3.9D-01, -3.0D-01, 3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.213767 1 C s 30 -2.749034 6 C s + 45 -2.755538 10 C s 16 2.734387 2 C px + 15 2.326686 2 C s 2 -1.586254 1 C s + 17 1.442360 2 C py 32 -0.956101 6 C py + 47 0.869049 10 C py 11 -0.743444 2 C s + + Vector 52 Occ=0.000000D+00 E= 2.077319D+00 + MO Center= -2.1D-01, -2.4D-01, -1.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.435528 2 C s 6 -3.158320 1 C s + 11 -1.864724 2 C s 30 -1.818015 6 C s + 45 -1.819979 10 C s 2 1.149386 1 C s + 7 -0.635535 1 C px 47 0.600303 10 C py + 38 -0.512849 9 H s 32 -0.485366 6 C py center of mass -------------- - x = 0.08810684 y = -0.10817833 z = 0.04683516 + x = 0.08810683 y = -0.10817832 z = 0.04683516 moments of inertia (a.u.) ------------------ - 188.613914437353 -16.131438091651 -3.867061469532 - -16.131438091651 218.358529543511 40.265543944307 - -3.867061469532 40.265543944307 355.741021955373 + 188.613915674633 -16.131437691526 -3.867061227444 + -16.131437691526 218.358530632040 40.265544468190 + -3.867061227444 40.265544468190 355.741023713851 Multipole analysis of the density --------------------------------- @@ -4494,19 +6018,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.382769 -1.291835 -1.291835 2.200901 - 1 0 1 0 -0.258906 1.823945 1.823945 -3.906795 - 1 0 0 1 -0.134419 -0.655968 -0.655968 1.177517 + 1 1 0 0 -0.382700 -1.291800 -1.291800 2.200901 + 1 0 1 0 -0.258916 1.823940 1.823940 -3.906795 + 1 0 0 1 -0.134683 -0.656100 -0.656100 1.177517 - 2 2 0 0 -19.828205 -72.599916 -72.599916 125.371627 - 2 1 1 0 1.123345 -5.124626 -5.124626 11.372596 - 2 1 0 1 -0.506821 -1.130958 -1.130958 1.755096 - 2 0 2 0 -21.205698 -63.102573 -63.102573 104.999448 - 2 0 1 1 0.363859 12.519092 12.519092 -24.674324 - 2 0 0 2 -19.909154 -20.508703 -20.508703 21.108251 + 2 2 0 0 -19.827276 -72.599452 -72.599452 125.371627 + 2 1 1 0 1.123441 -5.124577 -5.124577 11.372596 + 2 1 0 1 -0.507010 -1.131053 -1.131053 1.755096 + 2 0 2 0 -21.204952 -63.102200 -63.102200 104.999449 + 2 0 1 1 0.363789 12.519057 12.519057 -24.674325 + 2 0 0 2 -19.908456 -20.508354 -20.508354 21.108251 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -4527,28 +6112,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.341956 -1.404053 0.283817 0.001532 -0.002452 -0.011319 - 2 C 0.173393 -0.046806 0.091139 0.019589 0.018570 0.027372 - 3 H -2.846692 -2.219464 -1.502142 0.003700 0.005733 0.012325 - 4 H -3.836348 -0.131250 0.827362 0.006844 -0.009356 -0.002812 - 5 H -2.274316 -2.909430 1.654342 -0.003042 0.008223 -0.008029 - 6 C 2.376670 -1.343154 0.504498 -0.054460 0.035486 -0.005273 - 7 H 2.441732 -2.849915 1.855032 0.002725 0.018859 0.006849 - 8 H 4.142357 -0.300546 0.363491 0.001583 -0.000995 -0.001338 - 9 H 0.994062 -0.404085 -2.607528 0.006338 -0.011831 -0.052411 - 10 C 0.249032 2.436651 -0.637733 0.000185 -0.060794 0.023029 - 11 H -1.249547 3.700173 -0.127705 0.014593 -0.002591 0.013524 - 12 H 2.086815 3.351893 -0.735652 0.000412 0.001147 -0.001918 + 1 C -2.341956 -1.404053 0.283817 0.001536 -0.002449 -0.011315 + 2 C 0.173393 -0.046806 0.091139 0.019589 0.018572 0.027380 + 3 H -2.846692 -2.219464 -1.502142 0.003697 0.005732 0.012324 + 4 H -3.836348 -0.131250 0.827362 0.006843 -0.009358 -0.002813 + 5 H -2.274316 -2.909430 1.654342 -0.003044 0.008223 -0.008030 + 6 C 2.376670 -1.343154 0.504498 -0.054460 0.035480 -0.005269 + 7 H 2.441732 -2.849915 1.855032 0.002727 0.018858 0.006847 + 8 H 4.142357 -0.300546 0.363491 0.001587 -0.000995 -0.001337 + 9 H 0.994062 -0.404085 -2.607528 0.006340 -0.011833 -0.052420 + 10 C 0.249032 2.436651 -0.637733 0.000179 -0.060791 0.023030 + 11 H -1.249547 3.700173 -0.127705 0.014594 -0.002589 0.013523 + 12 H 2.086815 3.351893 -0.735652 0.000413 0.001150 -0.001919 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.17155906670169 + neb: final energy -156.17155892242999 neb: running bead 4 NWChem DFT Module @@ -4558,6 +6143,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -4574,9 +6169,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -4605,7 +6200,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -4617,314 +6212,570 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 24.7 - Time prior to 1st pass: 24.7 + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216101 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.949D+05 #integrals = 8.908D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152451 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2933323900 -2.77D+02 2.55D-05 1.30D-06 25.4 - d= 0,ls=0.0,diis 2 -156.2933326380 -2.48D-07 6.01D-06 4.18D-08 25.7 - d= 0,ls=0.0,diis 3 -156.2933326356 2.35D-09 4.32D-06 6.61D-08 26.0 - d= 0,ls=0.0,diis 4 -156.2933326439 -8.27D-09 1.21D-06 3.24D-09 26.3 - d= 0,ls=0.0,diis 5 -156.2933326443 -4.35D-10 2.87D-07 3.29D-10 26.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2933326444 -4.02D-11 6.22D-08 8.51D-12 26.9 - d= 0,ls=0.0,diis 7 -156.2933326444 -3.07D-12 4.23D-08 1.36D-12 27.2 + d= 0,ls=0.0,diis 1 -156.2933322788 -2.77D+02 2.55D-05 1.29D-06 6.3 + d= 0,ls=0.0,diis 2 -156.2933325260 -2.47D-07 6.29D-06 4.38D-08 6.4 - Total DFT energy = -156.293332644383 - One electron energy = -448.276860543242 - Coulomb energy = 195.392110444350 - Exchange-Corr. energy = -24.592756267547 - Nuclear repulsion energy = 121.184173722055 + Total DFT energy = -156.293332526021 + One electron energy = -448.276798289588 + Coulomb energy = 195.392045864044 + Exchange-Corr. energy = -24.592753749275 + Nuclear repulsion energy = 121.184173648798 - Numeric. integr. density = 31.999976777473 + Numeric. integr. density = 31.999976777673 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008379D+01 + Vector 1 Occ=2.000000D+00 E=-1.013223D+01 + MO Center= 1.7D-01, 1.2D+00, -5.1D-01, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.976525 10 C s 10 -0.136740 2 C s + 41 0.110110 10 C s 45 -0.090200 10 C s + 15 0.029895 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013012D+01 + MO Center= 1.4D-01, -7.7D-02, 6.1D-02, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.976409 2 C s 40 0.136854 10 C s + 11 0.110445 2 C s 15 -0.095675 2 C s + 30 0.031860 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011156D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986053 1 C s 2 0.112757 1 C s + 6 -0.096035 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008372D+01 MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985433 6 C s + 25 0.985434 6 C s 26 0.106849 6 C s + 30 -0.081550 6 C s - Vector 5 Occ=2.000000D+00 E=-8.251201D-01 - MO Center= 1.0D-01, 5.6D-02, -6.5D-02, r^2= 1.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.251238D-01 + MO Center= 1.0D-01, 5.7D-02, -6.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363664 2 C s 45 0.260530 10 C s - 6 0.192527 1 C s 11 0.169022 2 C s - 10 -0.167156 2 C s 30 0.154625 6 C s + 15 0.363658 2 C s 45 0.260555 10 C s + 6 0.192554 1 C s 11 0.169020 2 C s + 10 -0.167154 2 C s 30 0.154582 6 C s + 40 -0.116532 10 C s 41 0.116193 10 C s + 26 0.096642 6 C s 2 0.089246 1 C s - Vector 6 Occ=2.000000D+00 E=-6.997379D-01 + Vector 6 Occ=2.000000D+00 E=-6.997514D-01 MO Center= -7.0D-01, -2.4D-01, -1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.540241 1 C s 45 -0.353705 10 C s - 1 -0.177355 1 C s 2 0.167656 1 C s + 6 0.540242 1 C s 45 -0.353730 10 C s + 1 -0.177353 1 C s 2 0.167656 1 C s + 40 0.117941 10 C s 13 -0.117164 2 C py + 41 -0.112969 10 C s 23 0.107092 5 H s + 19 0.103995 3 H s 12 -0.102123 2 C px - Vector 7 Occ=2.000000D+00 E=-6.715406D-01 + Vector 7 Occ=2.000000D+00 E=-6.715306D-01 MO Center= 5.9D-01, -1.6D-01, 1.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422343 6 C s 45 -0.330372 10 C s - 26 0.179672 6 C s 25 -0.172485 6 C s - 6 -0.166412 1 C s 12 0.153033 2 C px + 30 0.422322 6 C s 45 -0.330353 10 C s + 26 0.179669 6 C s 25 -0.172487 6 C s + 6 -0.166425 1 C s 12 0.153039 2 C px + 13 -0.124954 2 C py 40 0.108804 10 C s + 41 -0.106716 10 C s 15 0.105905 2 C s - Vector 8 Occ=2.000000D+00 E=-5.250341D-01 + Vector 8 Occ=2.000000D+00 E=-5.250361D-01 MO Center= 3.0D-01, 2.1D-01, 3.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.455633 2 C s 45 -0.272247 10 C s - 30 -0.251632 6 C s 43 -0.216841 10 C py - 6 -0.172482 1 C s + 15 0.455610 2 C s 45 -0.272242 10 C s + 30 -0.251623 6 C s 43 -0.216871 10 C py + 6 -0.172476 1 C s 27 -0.132728 6 C px + 3 0.129808 1 C px 49 -0.120558 11 H s + 51 -0.120238 12 H s 10 -0.118916 2 C s - Vector 9 Occ=2.000000D+00 E=-4.695396D-01 + Vector 9 Occ=2.000000D+00 E=-4.695460D-01 MO Center= -8.3D-02, 3.0D-01, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.185309 10 C px 49 -0.172346 11 H s - 43 -0.152289 10 C py + 42 0.185348 10 C px 49 -0.172353 11 H s + 43 -0.152275 10 C py 3 -0.144091 1 C px + 14 -0.134025 2 C pz 46 0.130288 10 C px + 12 0.125543 2 C px 50 -0.122703 11 H s + 19 0.116338 3 H s 6 0.113044 1 C s - Vector 10 Occ=2.000000D+00 E=-4.506463D-01 + Vector 10 Occ=2.000000D+00 E=-4.506446D-01 MO Center= 3.8D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.222211 6 C px 30 0.188582 6 C s - 42 -0.174900 10 C px 4 0.168308 1 C py - 12 -0.156218 2 C px + 27 0.222211 6 C px 30 0.188624 6 C s + 42 -0.174878 10 C px 4 0.168316 1 C py + 12 -0.156153 2 C px 51 -0.140363 12 H s + 13 0.139141 2 C py 43 -0.129953 10 C py + 23 -0.127947 5 H s 46 -0.125937 10 C px - Vector 11 Occ=2.000000D+00 E=-4.306508D-01 + Vector 11 Occ=2.000000D+00 E=-4.306536D-01 MO Center= -3.0D-01, -3.6D-01, 9.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.194102 6 C py 5 0.182854 1 C pz - 21 0.170396 4 H s 3 -0.150519 1 C px + 28 0.194057 6 C py 5 0.182917 1 C pz + 21 0.170417 4 H s 3 -0.150542 1 C px + 22 0.145668 4 H s 13 0.143195 2 C py + 44 0.139615 10 C pz 9 0.136813 1 C pz + 32 0.124411 6 C py 34 -0.123760 7 H s - Vector 12 Occ=2.000000D+00 E=-3.938935D-01 + Vector 12 Occ=2.000000D+00 E=-3.938985D-01 MO Center= -3.8D-01, -3.5D-01, -7.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.271119 1 C pz 9 0.216216 1 C pz - 19 -0.191223 3 H s 20 -0.173156 3 H s - 28 -0.161086 6 C py + 5 0.271096 1 C pz 9 0.216197 1 C pz + 19 -0.191211 3 H s 20 -0.173140 3 H s + 28 -0.161117 6 C py 43 -0.132840 10 C py + 49 -0.125345 11 H s 34 0.123861 7 H s + 35 0.123734 7 H s 47 -0.121367 10 C py - Vector 13 Occ=2.000000D+00 E=-3.725449D-01 + Vector 13 Occ=2.000000D+00 E=-3.725530D-01 MO Center= -4.8D-01, -3.2D-01, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.278793 1 C py 8 0.225420 1 C py - 23 -0.213713 5 H s 24 -0.201716 5 H s - 42 0.183079 10 C px + 4 0.278814 1 C py 8 0.225434 1 C py + 23 -0.213701 5 H s 24 -0.201703 5 H s + 42 0.183119 10 C px 51 0.144425 12 H s + 21 0.143431 4 H s 52 0.143250 12 H s + 22 0.134994 4 H s 46 0.134317 10 C px - Vector 14 Occ=2.000000D+00 E=-3.463038D-01 + Vector 14 Occ=2.000000D+00 E=-3.463044D-01 MO Center= 2.5D-01, -1.2D-01, 9.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.271574 1 C px 12 -0.262266 2 C px - 27 0.220898 6 C px 7 0.211443 1 C px - 37 0.190608 8 H s 16 -0.177734 2 C px - 36 0.164700 8 H s 52 0.157005 12 H s + 3 0.271569 1 C px 12 -0.262262 2 C px + 27 0.220945 6 C px 7 0.211443 1 C px + 37 0.190641 8 H s 16 -0.177730 2 C px + 36 0.164731 8 H s 52 0.156968 12 H s + 42 0.148278 10 C px 31 0.143841 6 C px - Vector 15 Occ=2.000000D+00 E=-3.312395D-01 + Vector 15 Occ=2.000000D+00 E=-3.312416D-01 MO Center= 2.3D-01, 1.9D-01, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.248938 2 C py 44 0.228933 10 C pz - 39 -0.197545 9 H s 48 0.197703 10 C pz - 17 0.182630 2 C py 29 0.174506 6 C pz + 13 0.248935 2 C py 44 0.228924 10 C pz + 39 -0.197523 9 H s 48 0.197695 10 C pz + 17 0.182619 2 C py 29 0.174508 6 C pz + 35 0.144880 7 H s 33 0.142895 6 C pz + 43 -0.142352 10 C py 42 0.141609 10 C px - Vector 16 Occ=2.000000D+00 E=-2.093484D-01 + Vector 16 Occ=2.000000D+00 E=-2.093363D-01 MO Center= 6.7D-01, -2.3D-01, 1.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.317145 6 C pz 18 0.309793 2 C pz - 29 0.276071 6 C pz 14 0.270682 2 C pz - 39 0.234708 9 H s 32 0.232703 6 C py - 28 0.211979 6 C py 48 -0.203592 10 C pz - 44 -0.185050 10 C pz + 33 0.317133 6 C pz 18 0.309825 2 C pz + 29 0.276055 6 C pz 14 0.270703 2 C pz + 39 0.234697 9 H s 32 0.232696 6 C py + 28 0.211967 6 C py 48 -0.203593 10 C pz + 44 -0.185045 10 C pz 38 0.119947 9 H s - Vector 17 Occ=0.000000D+00 E= 4.208777D-02 + Vector 17 Occ=0.000000D+00 E= 4.209512D-02 MO Center= 4.4D-01, -3.6D-01, -6.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.646267 2 C pz 39 0.560007 9 H s - 33 -0.496011 6 C pz 20 0.421551 3 H s - 14 0.354796 2 C pz 32 -0.318247 6 C py - 29 -0.240201 6 C pz 17 0.181708 2 C py - 28 -0.168053 6 C py 9 0.153896 1 C pz + 18 0.646209 2 C pz 39 0.560288 9 H s + 33 -0.495993 6 C pz 20 0.421627 3 H s + 14 0.354763 2 C pz 32 -0.318231 6 C py + 29 -0.240173 6 C pz 17 0.181667 2 C py + 28 -0.168045 6 C py 9 0.153940 1 C pz - Vector 18 Occ=0.000000D+00 E= 5.153294D-02 + Vector 18 Occ=0.000000D+00 E= 5.152961D-02 MO Center= 9.2D-02, 6.4D-01, -9.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.014649 9 H s 45 -0.882237 10 C s - 48 0.626510 10 C pz 50 0.430899 11 H s - 6 -0.287656 1 C s 44 0.278458 10 C pz - 22 0.253161 4 H s 30 -0.242677 6 C s - 46 0.194929 10 C px 7 0.176460 1 C px + 39 1.014486 9 H s 45 -0.882228 10 C s + 48 0.626462 10 C pz 50 0.430961 11 H s + 6 -0.287618 1 C s 44 0.278445 10 C pz + 22 0.253203 4 H s 30 -0.242693 6 C s + 46 0.194948 10 C px 7 0.176457 1 C px - Vector 19 Occ=0.000000D+00 E= 1.349854D-01 + Vector 19 Occ=0.000000D+00 E= 1.349839D-01 MO Center= 1.8D-01, -4.7D-02, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.311576 1 C s 52 -1.018168 12 H s - 24 -0.922703 5 H s 45 0.684609 10 C s - 37 -0.663042 8 H s 30 0.571621 6 C s - 22 -0.535077 4 H s 31 0.474283 6 C px - 46 0.463008 10 C px 35 -0.450478 7 H s + 6 1.311739 1 C s 52 -1.018172 12 H s + 24 -0.922774 5 H s 45 0.684656 10 C s + 37 -0.662884 8 H s 30 0.571453 6 C s + 22 -0.535172 4 H s 31 0.474208 6 C px + 46 0.462986 10 C px 35 -0.450382 7 H s - Vector 20 Occ=0.000000D+00 E= 1.682483D-01 + Vector 20 Occ=0.000000D+00 E= 1.682432D-01 MO Center= -2.8D-01, 6.3D-01, -6.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.081515 11 H s 22 0.878132 4 H s - 52 -0.860856 12 H s 46 0.815085 10 C px - 7 0.730932 1 C px 6 -0.559858 1 C s - 48 -0.470349 10 C pz 20 0.455175 3 H s - 35 0.443867 7 H s 37 -0.430539 8 H s + 50 1.081641 11 H s 22 0.878893 4 H s + 52 -0.860760 12 H s 46 0.815099 10 C px + 7 0.731034 1 C px 6 -0.560060 1 C s + 48 -0.470330 10 C pz 20 0.455182 3 H s + 35 0.443036 7 H s 37 -0.430001 8 H s - Vector 21 Occ=0.000000D+00 E= 1.726768D-01 - MO Center= -3.6D-01, -7.5D-01, 5.8D-01, r^2= 4.9D+00 + Vector 21 Occ=0.000000D+00 E= 1.726753D-01 + MO Center= -3.5D-01, -7.6D-01, 5.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.051596 4 H s 24 0.968117 5 H s - 8 0.957602 1 C py 35 0.903541 7 H s - 37 -0.667336 8 H s 32 0.586628 6 C py - 6 0.459014 1 C s 33 -0.366536 6 C pz - 47 0.327090 10 C py 4 0.256578 1 C py + 22 -1.050966 4 H s 24 0.968209 5 H s + 8 0.957604 1 C py 35 0.903778 7 H s + 37 -0.667563 8 H s 32 0.586700 6 C py + 6 0.458570 1 C s 33 -0.366653 6 C pz + 47 0.326795 10 C py 4 0.256591 1 C py - Vector 22 Occ=0.000000D+00 E= 1.845500D-01 + Vector 22 Occ=0.000000D+00 E= 1.845431D-01 MO Center= -6.7D-01, 3.3D-01, -1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.683330 1 C s 45 -1.229722 10 C s - 50 1.226360 11 H s 20 -0.992855 3 H s - 24 -0.672718 5 H s 47 -0.616022 10 C py - 52 0.618737 12 H s 22 -0.526716 4 H s - 48 -0.355739 10 C pz 30 -0.333539 6 C s + 6 1.683173 1 C s 45 -1.229942 10 C s + 50 1.226397 11 H s 20 -0.992836 3 H s + 24 -0.672608 5 H s 47 -0.616037 10 C py + 52 0.618950 12 H s 22 -0.526706 4 H s + 48 -0.355747 10 C pz 30 -0.333235 6 C s - Vector 23 Occ=0.000000D+00 E= 2.030290D-01 + Vector 23 Occ=0.000000D+00 E= 2.030351D-01 MO Center= 1.3D+00, -1.7D-01, 4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.835530 6 C s 45 -1.243873 10 C s - 37 -1.213658 8 H s 35 -1.043711 7 H s - 52 0.750799 12 H s 6 -0.598680 1 C s - 50 0.546179 11 H s 31 0.393103 6 C px - 15 0.381759 2 C s 16 -0.353726 2 C px + 30 1.835462 6 C s 45 -1.243807 10 C s + 37 -1.213660 8 H s 35 -1.043742 7 H s + 52 0.750635 12 H s 6 -0.598896 1 C s + 50 0.546057 11 H s 31 0.393193 6 C px + 15 0.382219 2 C s 16 -0.353771 2 C px - Vector 24 Occ=0.000000D+00 E= 2.107464D-01 + Vector 24 Occ=0.000000D+00 E= 2.107391D-01 MO Center= -1.2D+00, -7.5D-01, -2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.507665 3 H s 9 1.307145 1 C pz - 22 -0.902394 4 H s 24 -0.745854 5 H s - 15 0.641126 2 C s 30 -0.525932 6 C s - 45 -0.503806 10 C s 18 -0.388348 2 C pz - 5 0.335624 1 C pz 50 0.312378 11 H s + 20 1.507555 3 H s 9 1.307089 1 C pz + 22 -0.902411 4 H s 24 -0.745941 5 H s + 15 0.640924 2 C s 30 -0.526566 6 C s + 45 -0.503394 10 C s 18 -0.388265 2 C pz + 5 0.335620 1 C pz 50 0.312235 11 H s - Vector 25 Occ=0.000000D+00 E= 2.426774D-01 + Vector 25 Occ=0.000000D+00 E= 2.426766D-01 MO Center= 2.1D-01, -1.8D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.966594 5 H s 35 -0.930177 7 H s - 52 -0.900596 12 H s 46 0.881587 10 C px - 50 0.874666 11 H s 37 0.791747 8 H s - 22 -0.689753 4 H s 7 -0.684393 1 C px - 32 -0.597897 6 C py 6 -0.574157 1 C s + 24 0.966475 5 H s 35 -0.930151 7 H s + 52 -0.900601 12 H s 46 0.881592 10 C px + 50 0.874609 11 H s 37 0.791837 8 H s + 22 -0.689641 4 H s 7 -0.684561 1 C px + 32 -0.597923 6 C py 6 -0.574355 1 C s - Vector 26 Occ=0.000000D+00 E= 2.650816D-01 + Vector 26 Occ=0.000000D+00 E= 2.650750D-01 MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.929254 2 C s 6 -1.138397 1 C s - 7 -0.981513 1 C px 45 -0.956448 10 C s - 47 0.893180 10 C py 8 -0.791733 1 C py - 30 -0.778597 6 C s 16 -0.744118 2 C px - 35 0.635604 7 H s 31 0.556494 6 C px + 15 2.929124 2 C s 6 -1.138284 1 C s + 7 -0.981394 1 C px 45 -0.956465 10 C s + 47 0.893251 10 C py 8 -0.791797 1 C py + 30 -0.778638 6 C s 16 -0.744115 2 C px + 35 0.635837 7 H s 31 0.556452 6 C px - Vector 27 Occ=0.000000D+00 E= 3.601914D-01 + Vector 27 Occ=0.000000D+00 E= 3.601898D-01 MO Center= 3.2D-01, 2.2D-01, -7.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.980568 2 C py 45 -1.816976 10 C s - 47 1.684155 10 C py 16 1.523156 2 C px - 32 -1.295108 6 C py 15 1.257784 2 C s - 7 1.171884 1 C px 6 1.065002 1 C s - 37 1.015974 8 H s 35 -1.006945 7 H s + 17 1.980589 2 C py 45 -1.816970 10 C s + 47 1.684155 10 C py 16 1.523072 2 C px + 32 -1.295124 6 C py 15 1.257732 2 C s + 7 1.171856 1 C px 6 1.064974 1 C s + 37 1.016055 8 H s 35 -1.006992 7 H s - Vector 28 Occ=0.000000D+00 E= 4.393546D-01 + Vector 28 Occ=0.000000D+00 E= 4.393620D-01 MO Center= 9.8D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.791210 6 C s 16 -2.475604 2 C px - 31 -2.463021 6 C px 15 -2.016096 2 C s - 17 1.701739 2 C py 32 1.094874 6 C py - 18 -1.021580 2 C pz 46 0.894051 10 C px - 8 -0.859551 1 C py 33 -0.851521 6 C pz + 30 2.791259 6 C s 16 -2.475625 2 C px + 31 -2.463041 6 C px 15 -2.016261 2 C s + 17 1.701684 2 C py 32 1.094908 6 C py + 18 -1.021556 2 C pz 46 0.894042 10 C px + 8 -0.859527 1 C py 33 -0.851541 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.436348D-01 + Vector 29 Occ=0.000000D+00 E= 6.436259D-01 MO Center= -5.4D-01, 6.9D-02, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.618912 1 C py 46 -0.583533 10 C px - 4 -0.466622 1 C py 42 0.444067 10 C px - 23 0.389864 5 H s 9 -0.378405 1 C pz - 47 -0.339290 10 C py 15 -0.316433 2 C s - 43 0.304968 10 C py 51 0.300101 12 H s + 8 0.618991 1 C py 46 -0.583605 10 C px + 4 -0.466651 1 C py 42 0.444086 10 C px + 23 0.389854 5 H s 9 -0.378452 1 C pz + 47 -0.339332 10 C py 15 -0.316497 2 C s + 43 0.304985 10 C py 51 0.300097 12 H s + + Vector 30 Occ=0.000000D+00 E= 6.821770D-01 + MO Center= -2.4D-01, -3.9D-01, 2.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.868494 1 C px 3 -0.630577 1 C px + 16 0.537730 2 C px 46 -0.511654 10 C px + 32 -0.486563 6 C py 47 0.377756 10 C py + 9 -0.331143 1 C pz 43 -0.319786 10 C py + 6 0.303230 1 C s 34 -0.300616 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.182285D-01 + MO Center= -3.0D-01, -4.4D-01, 3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.643106 1 C py 9 0.624441 1 C pz + 7 0.576658 1 C px 16 0.459481 2 C px + 14 -0.383802 2 C pz 3 -0.381835 1 C px + 19 0.376798 3 H s 33 0.378241 6 C pz + 48 0.375840 10 C pz 5 -0.362044 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293211D-01 + MO Center= 2.2D-01, 2.4D-01, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.859596 10 C py 16 -0.676897 2 C px + 9 0.534871 1 C pz 15 0.518322 2 C s + 43 -0.488390 10 C py 7 -0.474506 1 C px + 29 -0.469656 6 C pz 44 0.454479 10 C pz + 30 0.405044 6 C s 33 0.398971 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.818251D-01 + MO Center= 3.0D-01, 3.5D-01, -7.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.858491 10 C pz 47 0.789249 10 C py + 18 -0.722915 2 C pz 33 0.668074 6 C pz + 44 -0.655259 10 C pz 29 -0.537703 6 C pz + 8 -0.464263 1 C py 30 0.432712 6 C s + 16 -0.368242 2 C px 17 0.318272 2 C py + + Vector 34 Occ=0.000000D+00 E= 7.982916D-01 + MO Center= 1.4D-01, 3.8D-01, -4.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.045518 2 C pz 9 -0.848764 1 C pz + 39 0.790552 9 H s 16 0.681132 2 C px + 30 -0.633823 6 C s 38 -0.578783 9 H s + 45 0.552421 10 C s 32 0.425920 6 C py + 51 -0.421941 12 H s 7 -0.409688 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.127763D-01 + MO Center= 5.9D-01, -2.6D-02, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.648503 2 C px 48 -0.609563 10 C pz + 30 -0.604309 6 C s 47 -0.566939 10 C py + 33 0.520712 6 C pz 39 -0.496013 9 H s + 17 -0.491312 2 C py 28 -0.488439 6 C py + 29 -0.479724 6 C pz 44 0.455710 10 C pz + + Vector 36 Occ=0.000000D+00 E= 8.607369D-01 + MO Center= 3.6D-01, -4.0D-01, 3.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.049471 2 C py 18 -0.902861 2 C pz + 47 0.828617 10 C py 34 0.582133 7 H s + 7 0.561201 1 C px 13 -0.531145 2 C py + 14 0.491085 2 C pz 31 -0.441514 6 C px + 45 -0.438954 10 C s 39 -0.390279 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.676525D-01 + MO Center= 5.7D-01, -3.4D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.908978 2 C px 7 0.739150 1 C px + 12 -0.683623 2 C px 31 0.579614 6 C px + 36 -0.578996 8 H s 17 0.461735 2 C py + 48 -0.410745 10 C pz 27 -0.389924 6 C px + 33 0.384957 6 C pz 39 -0.333605 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.094974D-01 + MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.583987 2 C py 8 -1.226903 1 C py + 30 0.705291 6 C s 48 -0.706768 10 C pz + 22 0.672470 4 H s 16 -0.666590 2 C px + 45 -0.655752 10 C s 7 0.639917 1 C px + 9 -0.618255 1 C pz 39 -0.587821 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.793400D-01 + MO Center= 5.3D-01, 4.3D-01, -3.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.255471 10 C px 16 -1.119065 2 C px + 52 -0.993480 12 H s 37 -0.767140 8 H s + 6 -0.721009 1 C s 39 0.667217 9 H s + 32 0.662924 6 C py 18 0.576370 2 C pz + 31 0.568828 6 C px 42 -0.553045 10 C px + + Vector 40 Occ=0.000000D+00 E= 1.003507D+00 + MO Center= -6.9D-01, -4.8D-01, -1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.117023 1 C pz 8 1.069086 1 C py + 24 1.005983 5 H s 17 -0.827040 2 C py + 20 -0.788331 3 H s 45 0.779769 10 C s + 7 -0.699555 1 C px 46 0.676864 10 C px + 5 0.603827 1 C pz 18 0.576093 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.026771D+00 + MO Center= -9.5D-02, 5.3D-01, 6.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.062084 11 H s 46 0.950114 10 C px + 32 0.886253 6 C py 16 -0.868902 2 C px + 49 -0.714644 11 H s 35 0.653453 7 H s + 18 -0.593752 2 C pz 6 -0.580330 1 C s + 52 -0.572301 12 H s 30 0.498169 6 C s + + Vector 42 Occ=0.000000D+00 E= 1.065374D+00 + MO Center= 2.8D-01, -1.9D-01, 2.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.130517 8 H s 32 1.033735 6 C py + 35 0.983771 7 H s 46 -0.884525 10 C px + 22 0.856889 4 H s 31 0.814581 6 C px + 50 -0.770658 11 H s 52 0.751472 12 H s + 8 -0.677958 1 C py 20 -0.561464 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.079781D+00 + MO Center= -5.6D-01, -5.1D-01, -8.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.053537 3 H s 22 -0.837525 4 H s + 37 -0.760916 8 H s 19 -0.661906 3 H s + 21 0.661586 4 H s 35 0.664254 7 H s + 32 0.573115 6 C py 9 0.526959 1 C pz + 33 -0.522855 6 C pz 39 -0.512109 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.092091D+00 + MO Center= -8.0D-01, -7.2D-01, 2.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.910893 5 H s 24 -0.777619 5 H s + 46 0.745738 10 C px 31 -0.490950 6 C px + 21 -0.485888 4 H s 32 -0.482057 6 C py + 20 0.418178 3 H s 19 -0.415341 3 H s + 22 0.377584 4 H s 51 -0.354353 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.138427D+00 + MO Center= -4.1D-01, 4.2D-01, -2.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.311170 2 C py 47 1.210793 10 C py + 52 -0.884902 12 H s 50 -0.844741 11 H s + 24 0.710241 5 H s 49 0.662980 11 H s + 16 -0.619866 2 C px 30 0.573949 6 C s + 46 0.514215 10 C px 22 0.503714 4 H s + + Vector 46 Occ=0.000000D+00 E= 1.140262D+00 + MO Center= 4.0D-01, -3.4D-01, 2.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.972159 7 H s 31 0.962979 6 C px + 24 0.834546 5 H s 37 -0.694896 8 H s + 47 -0.660567 10 C py 32 -0.651087 6 C py + 51 -0.605367 12 H s 17 -0.587399 2 C py + 33 0.584644 6 C pz 16 0.568129 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.220768D+00 + MO Center= 2.4D-01, 3.4D-01, -2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.083122 2 C px 30 -1.897076 6 C s + 45 1.180577 10 C s 46 -1.165423 10 C px + 31 1.156308 6 C px 17 -1.114632 2 C py + 15 0.868664 2 C s 6 0.857201 1 C s + 18 0.817343 2 C pz 12 -0.661716 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.460971D+00 + MO Center= 4.0D-01, -4.4D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.626834 6 C s 16 -1.724824 2 C px + 26 -1.233449 6 C s 11 -0.820277 2 C s + 45 0.808886 10 C s 37 -0.740742 8 H s + 2 -0.675659 1 C s 7 -0.641056 1 C px + 32 0.608709 6 C py 15 0.548723 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.495233D+00 + MO Center= 7.4D-01, -5.1D-01, 2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.480226 2 C py 45 -2.442112 10 C s + 32 -1.950682 6 C py 16 1.774192 2 C px + 6 1.687446 1 C s 18 -1.563171 2 C pz + 31 -1.421911 6 C px 30 1.119278 6 C s + 33 1.039393 6 C pz 35 -0.898593 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.761037D+00 + MO Center= 1.9D-01, 3.7D-01, -1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.144866 10 C s 6 2.342544 1 C s + 41 -1.536106 10 C s 30 -1.490693 6 C s + 15 -1.358802 2 C s 2 -0.967268 1 C s + 16 0.923886 2 C px 26 0.781879 6 C s + 47 -0.620913 10 C py 52 -0.615496 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.829449D+00 + MO Center= 4.3D-01, -7.7D-02, 1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.651751 2 C s 30 -3.658334 6 C s + 45 -2.549124 10 C s 16 1.881512 2 C px + 11 -1.577693 2 C s 6 1.181463 1 C s + 26 1.015463 6 C s 32 -0.907780 6 C py + 31 0.780646 6 C px 41 0.717662 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.040772D+00 + MO Center= -6.6D-01, -2.9D-01, -8.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.692177 1 C s 15 -2.440346 2 C s + 45 -2.077572 10 C s 17 1.664240 2 C py + 2 -1.655438 1 C s 16 1.381735 2 C px + 41 0.971300 10 C s 11 0.957349 2 C s + 7 0.899487 1 C px 30 0.871684 6 C s center of mass -------------- - x = 0.13122433 y = -0.18488496 z = 0.07003857 + x = 0.13122433 y = -0.18488496 z = 0.07003858 moments of inertia (a.u.) ------------------ - 198.287872913529 -21.690819933891 -15.138742436909 - -21.690819933891 231.581032036603 60.750954211899 - -15.138742436909 60.750954211899 344.410117235203 + 198.287873109662 -21.690819499636 -15.138742801769 + -21.690819499636 231.581032223596 60.750954071273 + -15.138742801769 60.750954071273 344.410117802692 Multipole analysis of the density --------------------------------- @@ -4933,19 +6784,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.252712 -1.776579 -1.776579 3.300446 - 1 0 1 0 0.146191 3.004546 3.004546 -5.862902 - 1 0 0 1 -0.050852 -0.910041 -0.910041 1.769231 + 1 1 0 0 -0.252405 -1.776425 -1.776425 3.300446 + 1 0 1 0 0.145976 3.004439 3.004439 -5.862902 + 1 0 0 1 -0.050822 -0.910027 -0.910027 1.769231 - 2 2 0 0 -19.545295 -71.208485 -71.208485 122.871674 - 2 1 1 0 0.666480 -6.918666 -6.918666 14.503812 - 2 1 0 1 -0.262478 -4.593149 -4.593149 8.923819 - 2 0 2 0 -19.438727 -60.632525 -60.632525 101.826323 - 2 0 1 1 -0.042862 18.985165 18.985165 -38.013193 - 2 0 0 2 -20.880742 -26.290181 -26.290181 31.699620 + 2 2 0 0 -19.544718 -71.208196 -71.208196 122.871675 + 2 1 1 0 0.666161 -6.918825 -6.918825 14.503811 + 2 1 0 1 -0.262430 -4.593124 -4.593124 8.923819 + 2 0 2 0 -19.438651 -60.632487 -60.632487 101.826323 + 2 0 1 1 -0.042815 18.985189 18.985189 -38.013193 + 2 0 0 2 -20.880522 -26.290071 -26.290071 31.699620 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -4966,43 +6878,69 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.284309 -1.506250 0.315132 -0.004738 -0.005493 -0.006151 - 2 C 0.255585 -0.192478 0.135997 -0.013041 0.041865 -0.069770 - 3 H -2.895317 -2.133417 -1.526697 0.004124 0.003177 0.012453 - 4 H -3.720399 -0.238206 1.038047 0.006364 -0.006526 -0.003073 - 5 H -2.202078 -3.136118 1.545125 -0.002708 0.006617 -0.004463 - 6 C 2.387307 -1.321707 0.885963 -0.003947 -0.004293 -0.017180 - 7 H 2.388934 -2.951949 2.093036 0.000707 0.015102 0.006544 - 8 H 4.182310 -0.335472 0.748496 -0.000774 -0.000427 -0.000131 - 9 H 0.382485 0.686184 -2.938316 0.021618 -0.081282 -0.010486 - 10 C 0.318467 2.271851 -0.977030 -0.022526 0.030520 0.077718 - 11 H -1.083144 3.596495 -0.306091 0.015435 -0.000214 0.019400 - 12 H 2.185362 3.141081 -1.044744 -0.000512 0.000954 -0.004861 + 1 C -2.284309 -1.506250 0.315132 -0.004741 -0.005495 -0.006148 + 2 C 0.255585 -0.192478 0.135997 -0.013059 0.041877 -0.069772 + 3 H -2.895317 -2.133417 -1.526697 0.004125 0.003177 0.012454 + 4 H -3.720399 -0.238206 1.038047 0.006366 -0.006528 -0.003074 + 5 H -2.202078 -3.136118 1.545125 -0.002708 0.006616 -0.004463 + 6 C 2.387307 -1.321707 0.885963 -0.003944 -0.004298 -0.017186 + 7 H 2.388934 -2.951949 2.093036 0.000708 0.015099 0.006550 + 8 H 4.182310 -0.335472 0.748496 -0.000768 -0.000424 -0.000130 + 9 H 0.382485 0.686184 -2.938316 0.021619 -0.081282 -0.010488 + 10 C 0.318467 2.271851 -0.977030 -0.022526 0.030522 0.077725 + 11 H -1.083144 3.596495 -0.306091 0.015439 -0.000219 0.019394 + 12 H 2.185362 3.141081 -1.044744 -0.000510 0.000954 -0.004861 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.29333264438284 - neb: sum0,sum0_old= 4.3646708023185148E-002 4.4097871380771939E-002 1 T 1.0000000000000002E-002 + neb: final energy -156.29333252602061 + neb: sum0a,sum0b,sum0,sum0_old= 4.4094603363178039E-002 4.3653825952145148E-002 4.3653825952145148E-002 4.4094603363178039E-002 1 T 1.0000000000000002E-002 + neb: imax,Gmax= 114 6.7207873276862590E-002 neb: Path Energy # 1 - ---------------------------- - neb: 1 -156.37324321641793 - neb: 2 -156.29358275516529 - neb: 3 -156.17155906670169 - neb: 4 -156.29333264438284 - neb: 5 -156.37324274043999 + neb: ---------------------------- + neb: 1 -156.37324303475660 + neb: 2 -156.29358262590659 + neb: 3 -156.17155892242999 + neb: 4 -156.29333252602061 + neb: 5 -156.37324255931964 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: * * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.300E+01 0.500E+01 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321641793 +energy= -156.373243 C -1.300280 -0.634751 0.116911 C 0.005174 0.129343 0.001902 H -1.454897 -1.265552 -0.768832 @@ -5016,7 +6954,7 @@ C 0.058497 1.462640 0.021371 H -0.837380 2.067801 0.121336 H 0.999949 1.996997 -0.061952 12 - energy= -156.29358275516529 +energy= -156.293583 C -1.269744 -0.688888 0.133564 C 0.048313 0.052602 0.025361 H -1.480665 -1.220018 -0.781900 @@ -5030,7 +6968,7 @@ C 0.095168 1.375864 -0.158008 H -0.749274 2.012901 0.026797 H 1.052156 1.885313 -0.225719 12 - energy= -156.17155906670169 +energy= -156.171559 C -1.239309 -0.742993 0.150189 C 0.091756 -0.024769 0.048228 H -1.506404 -1.174489 -0.794899 @@ -5044,7 +6982,7 @@ C 0.131782 1.289420 -0.337474 H -0.661231 1.958046 -0.067579 H 1.104294 1.773745 -0.389290 12 - energy= -156.29333264438284 +energy= -156.293333 C -1.208804 -0.797073 0.166761 C 0.135250 -0.101855 0.071966 H -1.532135 -1.128955 -0.807893 @@ -5058,7 +6996,7 @@ C 0.168525 1.202212 -0.517022 H -0.573175 1.903182 -0.161976 H 1.156443 1.662188 -0.552854 12 - energy= -156.37324274043999 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -5072,14 +7010,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 114 6.7205916355628184E-002 @neb @neb NEB Method -@neb algorithm = 0 +@neb algorithm = 3 (QN Fixed Point - Damped Verlet) @neb maxiter = 5 @neb nbeads = 5 @neb nhist = 10 @neb natoms = 12 +@neb system type = 0 @neb stepsize = 0.100E-01 @neb trust = 0.100E+00 @neb kbeads = 0.100E-02 @@ -5087,17 +7025,20 @@ H 1.208645 1.550506 -0.716648 @neb Grms tolerance = 0.300E-03 @neb Xmax tolerance = 0.180E-03 @neb Xrms tolerance = 0.120E-03 +@neb First Replica = frozen +@neb Last Replica = frozen @neb @neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime @neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 1 -156.282929 -156.293583 -156.373243 -156.171559 0.67206 0.01161 0.00012 0.00226 416.2 - ok +@neb 1 -156.282929 -156.293583 -156.373243 -156.171559 0.06721 0.01557 0.00016 0.00023 6.7 + - neb: iteration # 2 2 + it,converged= 1 F + neb: iteration # 2 neb: using fixed point - neb: ||,= 0.11934094299957834 0.11876471793453527 - neb: running internal beads + neb: ||,= 0.12228198065577320 0.12181519253564260 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -5107,6 +7048,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -5123,9 +7074,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -5154,7 +7105,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -5166,315 +7117,572 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 27.9 - Time prior to 1st pass: 27.9 + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216105 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152472 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2939784083 -2.77D+02 6.61D-05 7.93D-06 28.5 - d= 0,ls=0.0,diis 2 -156.2939800259 -1.62D-06 1.42D-05 1.86D-07 28.8 - d= 0,ls=0.0,diis 3 -156.2939800055 2.04D-08 9.92D-06 3.94D-07 29.1 - d= 0,ls=0.0,diis 4 -156.2939800559 -5.04D-08 2.27D-06 9.23D-09 29.4 - d= 0,ls=0.0,diis 5 -156.2939800573 -1.37D-09 4.35D-07 6.72D-10 29.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2939800574 -8.29D-11 1.35D-07 4.07D-11 29.9 - d= 0,ls=0.0,diis 7 -156.2939800574 -5.34D-12 6.07D-08 2.01D-12 30.2 + d= 0,ls=0.0,diis 1 -156.2939912680 -2.77D+02 6.94D-05 8.82D-06 7.0 + d= 0,ls=0.0,diis 2 -156.2939929540 -1.69D-06 2.92D-05 7.84D-07 7.0 + d= 0,ls=0.0,diis 3 -156.2939928332 1.21D-07 2.00D-05 1.73D-06 7.1 + d= 0,ls=0.0,diis 4 -156.2939930631 -2.30D-07 2.64D-06 1.13D-08 7.1 - Total DFT energy = -156.293980057368 - One electron energy = -448.276064096748 - Coulomb energy = 195.392034981954 - Exchange-Corr. energy = -24.593022992523 - Nuclear repulsion energy = 121.183072049948 + Total DFT energy = -156.293993063144 + One electron energy = -448.276316518002 + Coulomb energy = 195.392054126092 + Exchange-Corr. energy = -24.593021203656 + Nuclear repulsion energy = 121.183290532422 - Numeric. integr. density = 31.999977188208 + Numeric. integr. density = 31.999977196698 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008392D+01 + Vector 1 Occ=2.000000D+00 E=-1.013192D+01 + MO Center= 1.2D+00, -7.0D-01, 6.3D-02, r^2= 7.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.974052 6 C s 10 -0.153366 2 C s + 26 0.109867 6 C s 30 -0.090333 6 C s + 15 0.031499 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013005D+01 + MO Center= 7.6D-02, 3.4D-02, 2.7D-02, r^2= 7.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.973932 2 C s 25 0.153476 6 C s + 11 0.110145 2 C s 15 -0.095122 2 C s + 45 0.031834 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011156D+01 + MO Center= -1.3D+00, -6.9D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986048 1 C s 2 0.112753 1 C s + 6 -0.096021 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008393D+01 MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985433 10 C s + 40 0.985433 10 C s 41 0.106850 10 C s + 45 -0.081567 10 C s - Vector 5 Occ=2.000000D+00 E=-8.250497D-01 - MO Center= 1.9D-01, -9.8D-02, -1.8D-02, r^2= 1.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.250524D-01 + MO Center= 1.9D-01, -9.7D-02, -1.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363432 2 C s 30 0.260516 6 C s - 6 0.192686 1 C s 11 0.169013 2 C s - 10 -0.167126 2 C s 45 0.154950 10 C s + 15 0.363439 2 C s 30 0.260493 6 C s + 6 0.192676 1 C s 11 0.169017 2 C s + 10 -0.167129 2 C s 45 0.154975 10 C s + 25 -0.116372 6 C s 26 0.115977 6 C s + 41 0.096811 10 C s 2 0.089322 1 C s - Vector 6 Occ=2.000000D+00 E=-6.997044D-01 + Vector 6 Occ=2.000000D+00 E=-6.996999D-01 MO Center= -5.0D-01, -5.9D-01, 9.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.540265 1 C s 30 -0.353862 6 C s - 1 -0.177311 1 C s 2 0.167603 1 C s - 12 -0.159803 2 C px + 6 0.540279 1 C s 30 -0.353826 6 C s + 1 -0.177316 1 C s 2 0.167608 1 C s + 12 -0.159799 2 C px 25 0.117947 6 C s + 26 -0.112928 6 C s 21 0.107096 4 H s + 19 0.103945 3 H s 23 0.100686 5 H s - Vector 7 Occ=2.000000D+00 E=-6.716027D-01 + Vector 7 Occ=2.000000D+00 E=-6.716120D-01 MO Center= 2.3D-01, 4.9D-01, -9.9D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.422381 10 C s 30 -0.330696 6 C s - 13 0.208994 2 C py 41 0.179640 10 C s - 40 -0.172452 10 C s 6 -0.166307 1 C s + 45 0.422369 10 C s 30 -0.330749 6 C s + 13 0.209006 2 C py 41 0.179635 10 C s + 40 -0.172447 10 C s 6 -0.166264 1 C s + 25 0.108937 6 C s 26 -0.106809 6 C s + 15 0.105446 2 C s 49 0.104530 11 H s - Vector 8 Occ=2.000000D+00 E=-5.249243D-01 + Vector 8 Occ=2.000000D+00 E=-5.249209D-01 MO Center= 4.0D-01, 4.0D-02, 9.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.455821 2 C s 30 -0.271872 6 C s - 45 -0.251606 10 C s 27 -0.190278 6 C px - 6 -0.172833 1 C s 43 -0.160295 10 C py + 15 0.455830 2 C s 30 -0.271878 6 C s + 45 -0.251612 10 C s 27 -0.190259 6 C px + 6 -0.172837 1 C s 43 -0.160322 10 C py + 3 0.141233 1 C px 34 -0.120237 7 H s + 36 -0.120126 8 H s 10 -0.119013 2 C s - Vector 9 Occ=2.000000D+00 E=-4.694682D-01 + Vector 9 Occ=2.000000D+00 E=-4.694652D-01 MO Center= 3.0D-01, -3.9D-01, 4.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.207091 6 C pz 34 0.172413 7 H s - 28 -0.163555 6 C py 12 -0.158981 2 C px - 33 0.156545 6 C pz + 29 0.207082 6 C pz 34 0.172399 7 H s + 28 -0.163515 6 C py 12 -0.158992 2 C px + 33 0.156540 6 C pz 42 -0.147894 10 C px + 3 0.128299 1 C px 16 -0.123536 2 C px + 35 0.122779 7 H s 4 0.118083 1 C py - Vector 10 Occ=2.000000D+00 E=-4.505974D-01 + Vector 10 Occ=2.000000D+00 E=-4.505979D-01 MO Center= 1.1D-01, 3.1D-01, 1.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.240532 10 C py 13 0.224074 2 C py - 27 0.204036 6 C px 45 -0.188451 10 C s - 17 0.166626 2 C py 4 0.156655 1 C py + 43 -0.240554 10 C py 13 0.224108 2 C py + 27 0.204038 6 C px 45 -0.188448 10 C s + 17 0.166654 2 C py 4 0.156582 1 C py + 36 0.140545 8 H s 31 0.132818 6 C px + 3 -0.128703 1 C px 21 0.128069 4 H s - Vector 11 Occ=2.000000D+00 E=-4.306865D-01 + Vector 11 Occ=2.000000D+00 E=-4.306892D-01 MO Center= -4.0D-01, -1.7D-01, 3.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.246334 1 C pz 9 0.182437 1 C pz - 42 0.178910 10 C px 23 0.169356 5 H s + 5 0.246295 1 C pz 9 0.182408 1 C pz + 42 0.178948 10 C px 23 0.169351 5 H s + 24 0.144703 5 H s 12 0.143917 2 C px + 49 -0.124935 11 H s 14 0.122128 2 C pz + 39 -0.120126 9 H s 46 0.117716 10 C px - Vector 12 Occ=2.000000D+00 E=-3.940189D-01 + Vector 12 Occ=2.000000D+00 E=-3.940214D-01 MO Center= -4.1D-01, -3.3D-01, -8.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.245091 1 C pz 9 0.195002 1 C pz - 19 -0.191806 3 H s 29 -0.186613 6 C pz - 20 -0.173735 3 H s 33 -0.167216 6 C pz + 5 0.245123 1 C pz 9 0.195028 1 C pz + 19 -0.191824 3 H s 29 -0.186610 6 C pz + 20 -0.173751 3 H s 33 -0.167214 6 C pz + 43 0.148777 10 C py 4 0.128145 1 C py + 34 -0.125448 7 H s 42 -0.125852 10 C px - Vector 13 Occ=2.000000D+00 E=-3.724851D-01 + Vector 13 Occ=2.000000D+00 E=-3.724798D-01 MO Center= -5.0D-01, -3.0D-01, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.227342 1 C py 21 0.213115 4 H s - 3 -0.204837 1 C px 22 0.201140 4 H s - 27 -0.200696 6 C px 8 0.184326 1 C py - 7 -0.167138 1 C px + 4 0.227389 1 C py 21 0.213098 4 H s + 3 -0.204764 1 C px 22 0.201123 4 H s + 27 -0.200645 6 C px 8 0.184362 1 C py + 7 -0.167082 1 C px 23 -0.145140 5 H s + 36 -0.143638 8 H s 37 -0.142479 8 H s - Vector 14 Occ=2.000000D+00 E=-3.464046D-01 + Vector 14 Occ=2.000000D+00 E=-3.464067D-01 MO Center= 9.3D-02, 1.6D-01, 1.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.214698 1 C px 12 -0.195966 2 C px - 52 0.190082 12 H s 42 0.184154 10 C px - 4 0.176634 1 C py 13 -0.175231 2 C py - 7 0.163626 1 C px 51 0.164327 12 H s - 37 0.157934 8 H s 46 0.150626 10 C px + 3 0.214740 1 C px 12 -0.195971 2 C px + 52 0.190032 12 H s 42 0.184086 10 C px + 4 0.176574 1 C py 13 -0.175220 2 C py + 7 0.163660 1 C px 51 0.164278 12 H s + 37 0.157992 8 H s 46 0.150582 10 C px - Vector 15 Occ=2.000000D+00 E=-3.309703D-01 + Vector 15 Occ=2.000000D+00 E=-3.309683D-01 MO Center= 4.0D-01, -1.0D-01, -8.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.272460 6 C py 32 0.211029 6 C py - 39 -0.197451 9 H s 12 0.168336 2 C px - 14 0.152407 2 C pz + 28 0.272453 6 C py 32 0.211024 6 C py + 39 -0.197426 9 H s 12 0.168385 2 C px + 14 0.152393 2 C pz 50 0.145199 11 H s + 35 -0.136156 7 H s 42 -0.134023 10 C px + 18 0.130554 2 C pz 49 0.131168 11 H s - Vector 16 Occ=2.000000D+00 E=-2.097241D-01 + Vector 16 Occ=2.000000D+00 E=-2.097400D-01 MO Center= 2.5D-01, 5.1D-01, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.389521 10 C pz 44 0.345202 10 C pz - 18 0.293334 2 C pz 14 0.249872 2 C pz - 39 0.233808 9 H s 33 -0.171033 6 C pz + 48 0.389504 10 C pz 44 0.345198 10 C pz + 18 0.293329 2 C pz 14 0.249882 2 C pz + 39 0.233794 9 H s 33 -0.171029 6 C pz + 29 -0.148327 6 C pz 32 -0.126640 6 C py + 38 0.119840 9 H s 28 -0.117646 6 C py - Vector 17 Occ=0.000000D+00 E= 4.209999D-02 + Vector 17 Occ=0.000000D+00 E= 4.210358D-02 MO Center= 3.3D-02, 3.7D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.664587 2 C pz 48 -0.593222 10 C pz - 39 0.529274 9 H s 20 0.418673 3 H s - 14 0.378474 2 C pz 44 -0.294693 10 C pz - 35 -0.157604 7 H s 45 0.154834 10 C s + 18 0.664675 2 C pz 48 -0.593327 10 C pz + 39 0.528732 9 H s 20 0.418596 3 H s + 14 0.378514 2 C pz 44 -0.294747 10 C pz + 35 -0.157808 7 H s 45 0.154938 10 C s + 9 0.142798 1 C pz 24 -0.138046 5 H s - Vector 18 Occ=0.000000D+00 E= 5.236590D-02 + Vector 18 Occ=0.000000D+00 E= 5.238079D-02 MO Center= 8.7D-01, -7.6D-01, -5.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.033449 9 H s 30 -0.887376 6 C s - 33 0.535488 6 C pz 35 0.430827 7 H s - 32 0.391775 6 C py 6 -0.295065 1 C s - 24 0.249472 5 H s 29 0.239739 6 C pz - 45 -0.240438 10 C s 20 0.185140 3 H s + 39 1.033767 9 H s 30 -0.887509 6 C s + 33 0.535485 6 C pz 35 0.430854 7 H s + 32 0.391794 6 C py 6 -0.295206 1 C s + 24 0.249453 5 H s 29 0.239712 6 C pz + 45 -0.240375 10 C s 20 0.185421 3 H s - Vector 19 Occ=0.000000D+00 E= 1.350374D-01 - MO Center= 1.0D-01, 1.0D-01, 1.0D-01, r^2= 6.2D+00 + Vector 19 Occ=0.000000D+00 E= 1.350392D-01 + MO Center= 1.0D-01, 1.0D-01, 9.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.312144 1 C s 37 -1.017555 8 H s - 22 -0.921137 4 H s 30 0.678657 6 C s - 52 -0.664361 12 H s 45 0.572359 10 C s - 31 0.565394 6 C px 24 -0.538230 5 H s - 47 0.518210 10 C py 50 -0.450858 11 H s + 6 1.312115 1 C s 37 -1.017539 8 H s + 22 -0.921166 4 H s 30 0.678490 6 C s + 52 -0.664421 12 H s 45 0.572398 10 C s + 31 0.565395 6 C px 24 -0.538167 5 H s + 47 0.518220 10 C py 50 -0.450858 11 H s - Vector 20 Occ=0.000000D+00 E= 1.683587D-01 + Vector 20 Occ=0.000000D+00 E= 1.683576D-01 MO Center= 4.2D-01, -6.7D-01, 3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.080426 7 H s 24 0.902307 5 H s - 37 -0.855339 8 H s 33 -0.751151 6 C pz - 8 0.641203 1 C py 32 0.584646 6 C py - 6 -0.572861 1 C s 20 0.458627 3 H s - 39 -0.423916 9 H s 50 0.425240 11 H s + 35 1.080474 7 H s 24 0.901844 5 H s + 37 -0.855247 8 H s 33 -0.751224 6 C pz + 8 0.640886 1 C py 32 0.584535 6 C py + 6 -0.572602 1 C s 20 0.458445 3 H s + 39 -0.423984 9 H s 50 0.425658 11 H s - Vector 21 Occ=0.000000D+00 E= 1.725300D-01 + Vector 21 Occ=0.000000D+00 E= 1.725261D-01 MO Center= -8.5D-01, 1.9D-01, 2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.023438 5 H s 22 0.977076 4 H s - 50 0.909466 11 H s 7 0.737376 1 C px - 46 0.685106 10 C px 52 -0.681995 12 H s - 8 -0.589350 1 C py 6 0.419058 1 C s - 31 0.302604 6 C px 9 0.278027 1 C pz + 24 -1.023838 5 H s 22 0.976966 4 H s + 50 0.909298 11 H s 7 0.737239 1 C px + 46 0.684940 10 C px 52 -0.681832 12 H s + 8 -0.589580 1 C py 6 0.419531 1 C s + 31 0.302427 6 C px 9 0.278071 1 C pz - Vector 22 Occ=0.000000D+00 E= 1.845650D-01 + Vector 22 Occ=0.000000D+00 E= 1.845623D-01 MO Center= 1.5D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.686965 1 C s 30 -1.230824 6 C s - 35 1.224122 7 H s 20 -0.995109 3 H s - 22 -0.658772 4 H s 37 0.616992 8 H s - 33 -0.604689 6 C pz 24 -0.537420 5 H s - 45 -0.337993 10 C s 31 -0.334357 6 C px + 6 1.686879 1 C s 30 -1.230779 6 C s + 35 1.224006 7 H s 20 -0.995062 3 H s + 22 -0.658827 4 H s 37 0.617132 8 H s + 33 -0.604695 6 C pz 24 -0.537463 5 H s + 45 -0.337945 10 C s 31 -0.334423 6 C px - Vector 23 Occ=0.000000D+00 E= 2.029560D-01 + Vector 23 Occ=0.000000D+00 E= 2.029555D-01 MO Center= 5.5D-01, 1.1D+00, 1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.822501 10 C s 30 -1.256285 6 C s - 52 -1.202900 12 H s 50 -1.041942 11 H s - 37 0.758055 8 H s 6 -0.598927 1 C s - 35 0.555302 7 H s 17 -0.521652 2 C py - 47 0.453926 10 C py 15 0.395764 2 C s + 45 1.822452 10 C s 30 -1.256281 6 C s + 52 -1.202837 12 H s 50 -1.041958 11 H s + 37 0.758154 8 H s 6 -0.599014 1 C s + 35 0.555201 7 H s 17 -0.521668 2 C py + 47 0.453943 10 C py 15 0.395862 2 C s - Vector 24 Occ=0.000000D+00 E= 2.107429D-01 + Vector 24 Occ=0.000000D+00 E= 2.107444D-01 MO Center= -1.1D+00, -8.4D-01, -1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.498397 3 H s 9 1.273543 1 C pz - 24 -0.903667 5 H s 22 -0.749957 4 H s - 15 0.641097 2 C s 45 -0.566225 10 C s - 30 -0.479681 6 C s 18 -0.373732 2 C pz - 5 0.330428 1 C pz 8 0.304278 1 C py + 20 1.498435 3 H s 9 1.273547 1 C pz + 24 -0.903633 5 H s 22 -0.749890 4 H s + 15 0.641117 2 C s 45 -0.566440 10 C s + 30 -0.479425 6 C s 18 -0.373747 2 C pz + 5 0.330427 1 C pz 8 0.304249 1 C py - Vector 25 Occ=0.000000D+00 E= 2.426208D-01 + Vector 25 Occ=0.000000D+00 E= 2.426162D-01 MO Center= -4.1D-02, 2.6D-01, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.969841 4 H s 50 -0.923316 11 H s - 37 -0.901085 8 H s 35 0.875845 7 H s - 8 -0.864044 1 C py 52 0.793130 12 H s - 32 0.773998 6 C py 46 -0.722027 10 C px - 24 -0.685933 5 H s 6 -0.577845 1 C s + 22 0.969951 4 H s 50 -0.923307 11 H s + 37 -0.901076 8 H s 35 0.875685 7 H s + 8 -0.864106 1 C py 52 0.793013 12 H s + 32 0.773978 6 C py 46 -0.721939 10 C px + 24 -0.685925 5 H s 6 -0.577922 1 C s - Vector 26 Occ=0.000000D+00 E= 2.651588D-01 + Vector 26 Occ=0.000000D+00 E= 2.651562D-01 MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.926739 2 C s 7 -1.148392 1 C px - 6 -1.136936 1 C s 31 0.980903 6 C px - 30 -0.954507 6 C s 45 -0.776735 10 C s - 50 0.637198 11 H s 17 -0.632681 2 C py - 8 -0.492750 1 C py 46 0.447429 10 C px + 15 2.926661 2 C s 7 -1.148342 1 C px + 6 -1.136894 1 C s 31 0.980925 6 C px + 30 -0.954522 6 C s 45 -0.776696 10 C s + 50 0.637199 11 H s 17 -0.632775 2 C py + 8 -0.492809 1 C py 46 0.447409 10 C px - Vector 27 Occ=0.000000D+00 E= 3.599838D-01 - MO Center= 4.4D-01, 2.1D-03, -6.6D-03, r^2= 4.7D+00 + Vector 27 Occ=0.000000D+00 E= 3.599785D-01 + MO Center= 4.4D-01, 2.2D-03, -6.7D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.583471 2 C px 30 -1.812500 6 C s - 46 -1.383957 10 C px 31 1.281441 6 C px - 15 1.251078 2 C s 32 -1.239690 6 C py - 6 1.067292 1 C s 52 1.016554 12 H s - 50 -1.006932 11 H s 7 0.900221 1 C px + 16 2.583368 2 C px 30 -1.812373 6 C s + 46 -1.384080 10 C px 31 1.281359 6 C px + 15 1.250906 2 C s 32 -1.239570 6 C py + 6 1.067239 1 C s 52 1.016681 12 H s + 50 -1.007025 11 H s 7 0.900161 1 C px - Vector 28 Occ=0.000000D+00 E= 4.391871D-01 + Vector 28 Occ=0.000000D+00 E= 4.391935D-01 MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.132264 2 C py 45 -2.793554 10 C s - 47 2.793967 10 C py 15 2.018962 2 C s - 31 -1.173714 6 C px 37 0.771470 8 H s - 7 0.759944 1 C px 30 0.690246 6 C s - 22 0.627458 4 H s 8 -0.557952 1 C py + 17 3.132393 2 C py 45 -2.793975 10 C s + 47 2.794219 10 C py 15 2.019551 2 C s + 31 -1.173570 6 C px 37 0.771384 8 H s + 7 0.759952 1 C px 30 0.690109 6 C s + 22 0.627386 4 H s 8 -0.557891 1 C py - Vector 29 Occ=0.000000D+00 E= 6.437437D-01 + Vector 29 Occ=0.000000D+00 E= 6.437496D-01 MO Center= -1.4D-01, -6.4D-01, 8.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.623407 6 C px 7 -0.542805 1 C px - 27 -0.496212 6 C px 8 0.485137 1 C py - 3 0.439264 1 C px 21 -0.388925 4 H s - 15 0.318897 2 C s 4 -0.310873 1 C py - 36 -0.300947 8 H s 43 0.289281 10 C py + 31 0.623326 6 C px 7 -0.542621 1 C px + 27 -0.496205 6 C px 8 0.485187 1 C py + 3 0.439217 1 C px 21 -0.388917 4 H s + 15 0.318970 2 C s 4 -0.310908 1 C py + 36 -0.300949 8 H s 43 0.289304 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.821508D-01 + MO Center= -3.8D-01, -1.5D-01, -4.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.654694 1 C px 32 -0.612695 6 C py + 46 -0.547383 10 C px 8 0.503889 1 C py + 17 0.502845 2 C py 3 -0.455752 1 C px + 9 -0.447116 1 C pz 28 0.428721 6 C py + 4 -0.395852 1 C py 42 0.356255 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.183871D-01 + MO Center= -5.2D-01, -4.4D-02, 1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.680789 1 C px 9 0.679033 1 C pz + 44 -0.476928 10 C pz 8 0.455767 1 C py + 17 0.447838 2 C py 48 0.412166 10 C pz + 14 -0.402564 2 C pz 3 -0.400042 1 C px + 19 0.376232 3 H s 5 -0.371444 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293418D-01 + MO Center= 4.3D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.791293 6 C px 17 0.756830 2 C py + 9 -0.525054 1 C pz 15 -0.516333 2 C s + 32 0.512072 6 C py 28 -0.486805 6 C py + 7 0.482401 1 C px 27 0.443370 6 C px + 43 0.426502 10 C py 45 -0.407325 10 C s + + Vector 33 Occ=0.000000D+00 E= 7.817551D-01 + MO Center= 5.3D-01, -6.3D-02, 3.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.067871 6 C pz 17 -0.750809 2 C py + 29 -0.674339 6 C pz 48 0.623252 10 C pz + 9 -0.495790 1 C pz 44 -0.492946 10 C pz + 31 0.445889 6 C px 45 0.438256 10 C s + 18 -0.413149 2 C pz 5 0.284138 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.984680D-01 + MO Center= 5.2D-01, -3.5D-01, -1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.181193 2 C py 8 -0.783294 1 C py + 39 0.769654 9 H s 45 -0.651714 10 C s + 9 -0.575027 1 C pz 38 -0.569284 9 H s + 18 0.553475 2 C pz 30 0.555388 6 C s + 46 0.551497 10 C px 36 -0.420378 8 H s + + Vector 35 Occ=0.000000D+00 E= 8.129492D-01 + MO Center= 3.7D-01, 3.9D-01, -1.7D-04, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.712487 2 C py 44 -0.709555 10 C pz + 48 0.709897 10 C pz 33 -0.702118 6 C pz + 45 -0.586114 10 C s 39 -0.522999 9 H s + 31 -0.514848 6 C px 29 0.454441 6 C pz + 18 -0.342154 2 C pz 8 -0.312649 1 C py + + Vector 36 Occ=0.000000D+00 E= 8.607526D-01 + MO Center= -1.3D-01, 4.7D-01, 5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.128459 2 C px 31 0.770120 6 C px + 17 -0.710561 2 C py 49 0.582289 11 H s + 12 -0.558685 2 C px 7 0.516229 1 C px + 47 -0.499446 10 C py 30 -0.435803 6 C s + 8 0.420285 1 C py 13 0.408721 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.676546D-01 + MO Center= 4.0D-02, 6.0D-01, 1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.927367 2 C px 47 0.712363 10 C py + 7 0.663116 1 C px 51 -0.579186 12 H s + 12 -0.489081 2 C px 13 -0.460665 2 C py + 8 0.442426 1 C py 43 -0.428994 10 C py + 17 0.425554 2 C py 33 -0.344744 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.093572D-01 + MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.215371 1 C pz 18 -1.190112 2 C pz + 17 1.018246 2 C py 33 0.864525 6 C pz + 16 -0.814796 2 C px 8 -0.767654 1 C py + 45 -0.701523 10 C s 24 -0.672134 5 H s + 30 0.658027 6 C s 14 0.614303 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.797053D-01 + MO Center= 7.9D-01, -3.4D-02, -1.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.058142 6 C py 37 -1.001695 8 H s + 16 -0.952676 2 C px 46 0.894561 10 C px + 52 -0.768423 12 H s 6 -0.724253 1 C s + 18 0.677127 2 C pz 39 0.655785 9 H s + 33 -0.598245 6 C pz 35 0.557247 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.003732D+00 + MO Center= -6.5D-01, -5.6D-01, -1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.486576 1 C py 22 -1.008375 4 H s + 20 0.787302 3 H s 30 -0.772170 6 C s + 7 -0.739627 1 C px 17 -0.729637 2 C py + 4 -0.723368 1 C py 16 0.688822 2 C px + 32 -0.563656 6 C py 45 0.550757 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.026607D+00 + MO Center= 4.3D-01, -4.0D-01, 3.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.062497 7 H s 46 0.812985 10 C px + 32 0.750089 6 C py 17 -0.739057 2 C py + 16 -0.720552 2 C px 34 -0.716924 7 H s + 50 0.656129 11 H s 6 -0.580795 1 C s + 37 -0.571380 8 H s 33 -0.552707 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.065140D+00 + MO Center= 2.0D-02, 2.6D-01, 5.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.382955 10 C px 52 -1.128339 12 H s + 50 0.983007 11 H s 24 0.856793 5 H s + 35 -0.774039 7 H s 37 0.747135 8 H s + 42 -0.695967 10 C px 32 -0.630520 6 C py + 20 -0.565777 3 H s 9 -0.507744 1 C pz + + Vector 43 Occ=0.000000D+00 E= 1.079777D+00 + MO Center= -6.2D-01, -3.9D-01, -1.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.056465 3 H s 46 0.846995 10 C px + 24 -0.829325 5 H s 52 -0.762429 12 H s + 19 -0.666298 3 H s 50 0.668382 11 H s + 23 0.654626 5 H s 9 0.526604 1 C pz + 5 -0.514608 1 C pz 39 -0.516784 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.091963D+00 + MO Center= -9.9D-01, -3.8D-01, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.907358 4 H s 22 -0.771777 4 H s + 46 -0.682793 10 C px 32 0.557823 6 C py + 23 -0.496842 5 H s 16 -0.437491 2 C px + 19 -0.407396 3 H s 20 0.407642 3 H s + 31 0.408866 6 C px 24 0.390334 5 H s + + Vector 45 Occ=0.000000D+00 E= 1.138189D+00 + MO Center= 1.2D-01, -6.7D-01, 3.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.324518 6 C px 17 -1.169026 2 C py + 37 -0.865316 8 H s 35 -0.830236 7 H s + 16 0.777732 2 C px 22 0.740779 4 H s + 34 0.666453 7 H s 7 0.610062 1 C px + 47 -0.610692 10 C py 45 0.579531 10 C s + + Vector 46 Occ=0.000000D+00 E= 1.140200D+00 + MO Center= 2.6D-02, 4.6D-01, -1.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.315944 10 C py 50 -0.978123 11 H s + 17 0.906510 2 C py 22 0.808939 4 H s + 52 -0.709053 12 H s 7 0.704449 1 C px + 32 0.659143 6 C py 36 -0.617438 8 H s + 43 -0.620094 10 C py 37 0.574633 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.220491D+00 + MO Center= 5.4D-01, -2.0D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.279294 2 C py 45 -1.895544 10 C s + 30 1.180278 6 C s 47 1.185204 10 C py + 15 0.870248 2 C s 6 0.852227 1 C s + 32 -0.852080 6 C py 13 -0.732660 2 C py + 7 0.717536 1 C px 16 0.604143 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.460784D+00 + MO Center= -1.0D-01, 4.5D-01, -8.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.626131 10 C s 17 -1.291388 2 C py + 41 -1.233986 10 C s 16 -1.227369 2 C px + 11 -0.821311 2 C s 30 0.805962 6 C s + 52 -0.742089 12 H s 2 -0.674851 1 C s + 46 0.648807 10 C px 7 -0.595697 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.494795D+00 + MO Center= 1.9D-02, 7.8D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.132497 2 C px 46 -2.595759 10 C px + 30 -2.430421 6 C s 6 1.690882 1 C s + 45 1.111264 10 C s 50 -0.897551 11 H s + 12 -0.779924 2 C px 8 0.714398 1 C py + 17 -0.709103 2 C py 32 -0.703932 6 C py + + Vector 50 Occ=0.000000D+00 E= 1.761561D+00 + MO Center= 4.9D-01, -1.8D-01, 4.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.129825 6 C s 6 2.360150 1 C s + 26 -1.529085 6 C s 45 -1.512146 10 C s + 15 -1.333558 2 C s 17 1.017359 2 C py + 2 -0.977619 1 C s 41 0.787539 10 C s + 32 0.657603 6 C py 37 -0.613536 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.829464D+00 + MO Center= 2.2D-01, 3.0D-01, 1.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.666542 2 C s 45 -3.654304 10 C s + 30 -2.563108 6 C s 11 -1.581270 2 C s + 16 1.483159 2 C px 17 1.287929 2 C py + 47 1.176437 10 C py 6 1.151308 1 C s + 41 1.011736 10 C s 32 -0.761506 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.041202D+00 + MO Center= -5.0D-01, -5.7D-01, 3.1D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.688514 1 C s 15 -2.424718 2 C s + 16 2.174325 2 C px 30 -2.097264 6 C s + 2 -1.653650 1 C s 26 0.978800 6 C s + 11 0.952298 2 C s 7 0.862368 1 C px + 45 0.865180 10 C s 32 -0.553145 6 C py center of mass -------------- - x = 0.04475416 y = -0.03126153 z = 0.02369345 + x = 0.04474841 y = -0.03125187 z = 0.02368199 moments of inertia (a.u.) ------------------ - 189.568875434475 -8.804137687596 7.602958263343 - -8.804137687596 213.365157132719 18.880408517830 - 7.602958263343 18.880408517830 371.392649867297 + 189.568814907960 -8.804482133360 7.604610229994 + -8.804482133360 213.363312893184 18.878914049128 + 7.604610229994 18.878914049128 371.391515123817 Multipole analysis of the density --------------------------------- @@ -5483,19 +7691,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.011130 -0.553244 -0.553244 1.095358 - 1 0 1 0 -0.283235 0.831047 0.831047 -1.945329 - 1 0 0 1 0.078614 -0.254381 -0.254381 0.587377 + 1 1 0 0 -0.011160 -0.553186 -0.553186 1.095211 + 1 0 1 0 -0.283156 0.830963 0.830963 -1.945083 + 1 0 0 1 0.078606 -0.254239 -0.254239 0.587085 - 2 2 0 0 -18.885703 -73.887943 -73.887943 128.890183 - 2 1 1 0 0.310776 -3.067037 -3.067037 6.444851 - 2 1 0 1 0.189643 2.742279 2.742279 -5.294914 - 2 0 2 0 -20.245703 -65.872021 -65.872021 111.498338 - 2 0 1 1 -0.408229 5.446711 5.446711 -11.301652 - 2 0 0 2 -20.582108 -17.628570 -17.628570 14.675031 + 2 2 0 0 -18.885770 -73.887606 -73.887606 128.889442 + 2 1 1 0 0.310876 -3.067096 -3.067096 6.445068 + 2 1 0 1 0.189692 2.742685 2.742685 -5.295678 + 2 0 2 0 -20.245475 -65.871962 -65.871962 111.498448 + 2 0 1 1 -0.408322 5.446388 5.446388 -11.301097 + 2 0 0 2 -20.582012 -17.628412 -17.628412 14.674812 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -5516,28 +7785,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.399326 -1.301865 0.252698 -0.005355 -0.003964 -0.006530 - 2 C 0.090452 0.100363 0.049309 0.042429 -0.057514 -0.039405 - 3 H -2.798163 -2.305499 -1.477940 0.001762 0.007106 0.011066 - 4 H -3.952217 -0.024377 0.617114 0.004927 -0.006810 -0.000452 - 5 H -2.346378 -2.683382 1.763505 -0.000984 0.006458 -0.006897 - 6 C 2.364983 -1.364022 0.120439 -0.006403 0.002413 0.085780 - 7 H 2.494266 -2.748561 1.616654 0.003694 0.020687 0.013224 - 8 H 4.102498 -0.265528 -0.020617 0.001628 -0.002961 -0.003736 - 9 H 1.606594 -1.493652 -2.276111 -0.050517 0.046961 -0.049059 - 10 C 0.179922 2.600454 -0.298754 -0.001122 -0.008857 -0.015941 - 11 H -1.415956 3.803774 0.049820 0.010698 -0.003001 0.012016 - 12 H 1.988528 3.562308 -0.427199 -0.000757 -0.000518 -0.000066 + 1 C -2.399320 -1.301872 0.252690 -0.005351 -0.003971 -0.006539 + 2 C 0.090432 0.100436 0.049313 0.042418 -0.057447 -0.039410 + 3 H -2.798165 -2.305499 -1.477942 0.001760 0.007106 0.011069 + 4 H -3.952213 -0.024380 0.617126 0.004927 -0.006807 -0.000451 + 5 H -2.346373 -2.683403 1.763512 -0.000986 0.006452 -0.006891 + 6 C 2.364964 -1.364031 0.120365 -0.006405 0.002414 0.085750 + 7 H 2.494265 -2.748581 1.616680 0.003699 0.020667 0.013246 + 8 H 4.102506 -0.265526 -0.020592 0.001635 -0.002958 -0.003732 + 9 H 1.606602 -1.493629 -2.276076 -0.050517 0.046963 -0.049055 + 10 C 0.179926 2.600449 -0.298735 -0.001124 -0.008894 -0.015934 + 11 H -1.415945 3.803761 0.049793 0.010703 -0.003007 0.012014 + 12 H 1.988524 3.562290 -0.427215 -0.000760 -0.000520 -0.000066 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.29398005736843 + neb: final energy -156.29399306314377 neb: running bead 3 NWChem DFT Module @@ -5547,6 +7816,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -5563,9 +7842,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -5594,7 +7873,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -5606,331 +7885,581 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 30.9 - Time prior to 1st pass: 30.9 + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216105 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.965D+05 #integrals = 8.935D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152472 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 31.999959578256 + Grid integrated density: 31.999959575648 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1719169378 -2.78D+02 4.26D-05 3.81D-06 31.7 - Grid integrated density: 31.999959577896 + d= 0,ls=0.0,diis 1 -156.1719231212 -2.78D+02 4.54D-05 4.26D-06 7.4 + Grid integrated density: 31.999959575028 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.1719175469 -6.09D-07 1.07D-05 1.37D-07 32.0 - Grid integrated density: 31.999959579432 + d= 0,ls=0.0,diis 2 -156.1719237415 -6.20D-07 1.90D-05 4.57D-07 7.5 + Grid integrated density: 31.999959577164 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.1719175457 1.19D-09 7.39D-06 1.68D-07 32.3 - Grid integrated density: 31.999959579091 + d= 0,ls=0.0,diis 3 -156.1719237509 -9.32D-09 1.29D-05 4.23D-07 7.5 + Grid integrated density: 31.999959576637 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.1719175701 -2.44D-08 3.27D-06 5.60D-09 32.6 - Grid integrated density: 31.999959579177 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.1719175694 6.86D-10 1.97D-06 9.94D-09 32.9 - Grid integrated density: 31.999959579236 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1719175710 -1.60D-09 1.57D-07 3.83D-11 33.2 - Grid integrated density: 31.999959579220 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.1719175710 -6.88D-12 4.57D-08 2.78D-12 33.5 + d= 0,ls=0.0,diis 4 -156.1719238049 -5.40D-08 5.20D-06 4.64D-08 7.5 - Total DFT energy = -156.171917571045 - One electron energy = -449.250074630371 - Coulomb energy = 195.871854589311 - Exchange-Corr. energy = -24.572671901188 - Nuclear repulsion energy = 121.778974371204 + Total DFT energy = -156.171923804880 + One electron energy = -449.249740782034 + Coulomb energy = 195.871668871004 + Exchange-Corr. energy = -24.572668918638 + Nuclear repulsion energy = 121.778817024788 - Numeric. integr. density = 31.999959579220 + Numeric. integr. density = 31.999959576637 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008664D+01 - MO Center= 2.1D-01, 1.1D+00, -2.9D-01, r^2= 4.0D-01 + Vector 1 Occ=2.000000D+00 E=-1.016988D+01 + MO Center= 9.2D-02, -2.5D-02, 4.7D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.950068 10 C s 25 0.262036 6 C s + 10 0.986598 2 C s 11 0.114933 2 C s + 15 -0.111724 2 C s 30 0.030854 6 C s + 45 0.030860 10 C s - Vector 5 Occ=2.000000D+00 E=-8.452951D-01 + Vector 2 Occ=2.000000D+00 E=-1.012237D+01 + MO Center= -1.2D+00, -7.4D-01, 1.5D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986272 1 C s 2 0.112867 1 C s + 6 -0.096303 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.008709D+01 + MO Center= 1.2D+00, -5.8D-01, 2.3D-01, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.951998 6 C s 40 -0.255500 10 C s + 26 0.104366 6 C s 30 -0.079391 6 C s + 41 -0.028944 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.008664D+01 + MO Center= 2.1D-01, 1.2D+00, -3.0D-01, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.951923 10 C s 25 0.255220 6 C s + 41 0.103813 10 C s 45 -0.077512 10 C s + 26 0.026901 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.452920D-01 MO Center= 1.0D-01, -4.7D-02, -4.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468291 2 C s 6 0.195306 1 C s - 10 -0.180049 2 C s 11 0.173433 2 C s + 15 0.468293 2 C s 6 0.195306 1 C s + 10 -0.180049 2 C s 11 0.173431 2 C s + 30 0.137067 6 C s 45 0.136483 10 C s + 26 0.099189 6 C s 41 0.099009 10 C s + 25 -0.093133 6 C s 40 -0.092939 10 C s - Vector 6 Occ=2.000000D+00 E=-7.087737D-01 + Vector 6 Occ=2.000000D+00 E=-7.087724D-01 MO Center= -7.4D-01, -4.8D-01, 8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562540 1 C s 1 -0.186081 1 C s - 2 0.176949 1 C s 30 -0.163426 6 C s - 45 -0.161980 10 C s 12 -0.155547 2 C px + 6 0.562540 1 C s 1 -0.186082 1 C s + 2 0.176950 1 C s 30 -0.163431 6 C s + 45 -0.161965 10 C s 12 -0.155546 2 C px + 19 0.113314 3 H s 21 0.110156 4 H s + 23 0.110078 5 H s 15 -0.101574 2 C s - Vector 7 Occ=2.000000D+00 E=-6.630407D-01 + Vector 7 Occ=2.000000D+00 E=-6.630375D-01 MO Center= 5.0D-01, 2.1D-01, 7.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.389088 6 C s 45 -0.389262 10 C s - 13 -0.206379 2 C py 26 0.150825 6 C s - 41 -0.151088 10 C s + 30 0.389091 6 C s 45 -0.389265 10 C s + 13 -0.206378 2 C py 26 0.150823 6 C s + 41 -0.151089 10 C s 25 -0.149079 6 C s + 40 0.149341 10 C s 12 0.115743 2 C px + 34 0.100151 7 H s 49 -0.100050 11 H s - Vector 8 Occ=2.000000D+00 E=-5.287273D-01 + Vector 8 Occ=2.000000D+00 E=-5.287265D-01 MO Center= 3.5D-01, 1.2D-01, 6.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.489287 2 C s 30 -0.312211 6 C s - 45 -0.312208 10 C s 6 -0.167831 1 C s - 43 -0.158730 10 C py + 15 0.489283 2 C s 30 -0.312211 6 C s + 45 -0.312208 10 C s 6 -0.167830 1 C s + 43 -0.158723 10 C py 3 0.140453 1 C px + 27 -0.137289 6 C px 36 -0.113022 8 H s + 51 -0.112918 12 H s 34 -0.109603 7 H s - Vector 9 Occ=2.000000D+00 E=-4.778445D-01 + Vector 9 Occ=2.000000D+00 E=-4.778423D-01 MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.173094 2 C px 16 -0.169348 2 C px - 3 0.162512 1 C px 14 0.154885 2 C pz + 12 -0.173088 2 C px 16 -0.169343 2 C px + 3 0.162510 1 C px 14 0.154887 2 C pz + 42 -0.147729 10 C px 19 -0.145672 3 H s + 4 0.128514 1 C py 6 -0.127565 1 C s + 18 0.128013 2 C pz 5 0.123091 1 C pz - Vector 10 Occ=2.000000D+00 E=-4.507707D-01 + Vector 10 Occ=2.000000D+00 E=-4.507690D-01 MO Center= 3.2D-02, -3.8D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.207052 1 C py 27 0.202493 6 C px - 13 0.190992 2 C py 43 -0.176763 10 C py - 30 0.169023 6 C s 45 -0.169283 10 C s - 17 0.154393 2 C py + 4 0.207054 1 C py 27 0.202496 6 C px + 13 0.190984 2 C py 43 -0.176756 10 C py + 30 0.169014 6 C s 45 -0.169279 10 C s + 17 0.154384 2 C py 8 0.146945 1 C py + 23 -0.129539 5 H s 21 0.128113 4 H s - Vector 11 Occ=2.000000D+00 E=-4.379997D-01 + Vector 11 Occ=2.000000D+00 E=-4.379985D-01 MO Center= -5.6D-01, -3.8D-01, 6.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.275435 1 C pz 9 0.212912 1 C pz + 5 0.275434 1 C pz 9 0.212911 1 C pz + 19 -0.149604 3 H s 28 0.148464 6 C py + 12 0.133629 2 C px 20 -0.132845 3 H s + 21 0.115446 4 H s 23 0.113352 5 H s + 14 0.111355 2 C pz 43 -0.110394 10 C py - Vector 12 Occ=2.000000D+00 E=-3.807625D-01 + Vector 12 Occ=2.000000D+00 E=-3.807610D-01 MO Center= -5.8D-01, -3.4D-01, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.247040 1 C py 13 -0.212171 2 C py - 8 0.204025 1 C py 43 0.200977 10 C py - 27 -0.184270 6 C px 21 0.181191 4 H s - 23 -0.181919 5 H s 22 0.176469 4 H s - 24 -0.177151 5 H s + 4 0.247038 1 C py 13 -0.212164 2 C py + 8 0.204025 1 C py 43 0.200971 10 C py + 27 -0.184277 6 C px 21 0.181191 4 H s + 23 -0.181921 5 H s 22 0.176469 4 H s + 24 -0.177152 5 H s 17 -0.143854 2 C py - Vector 13 Occ=2.000000D+00 E=-3.608798D-01 + Vector 13 Occ=2.000000D+00 E=-3.608785D-01 MO Center= -1.2D-01, -2.7D-01, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.248813 9 H s 5 0.209972 1 C pz - 19 -0.183195 3 H s 20 -0.179593 3 H s - 9 0.177581 1 C pz 14 -0.167760 2 C pz - 18 -0.159195 2 C pz 38 0.158072 9 H s + 39 0.248822 9 H s 5 0.209975 1 C pz + 19 -0.183190 3 H s 20 -0.179585 3 H s + 9 0.177582 1 C pz 14 -0.167769 2 C pz + 18 -0.159202 2 C pz 38 0.158080 9 H s + 44 -0.149162 10 C pz 12 -0.135236 2 C px - Vector 14 Occ=2.000000D+00 E=-3.590995D-01 + Vector 14 Occ=2.000000D+00 E=-3.590992D-01 MO Center= 6.5D-01, 3.3D-01, 9.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.252999 10 C px 28 0.232068 6 C py - 46 -0.195974 10 C px 34 -0.183757 7 H s - 49 0.183556 11 H s 35 -0.182239 7 H s - 50 0.179519 11 H s 32 0.172564 6 C py + 42 -0.252970 10 C px 28 0.232100 6 C py + 46 -0.195952 10 C px 34 -0.183770 7 H s + 49 0.183546 11 H s 35 -0.182257 7 H s + 50 0.179507 11 H s 32 0.172591 6 C py + 29 -0.143755 6 C pz 51 -0.144184 12 H s - Vector 15 Occ=2.000000D+00 E=-3.480495D-01 + Vector 15 Occ=2.000000D+00 E=-3.480497D-01 MO Center= 2.9D-01, 8.6D-02, 1.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.216559 1 C px 42 0.192032 10 C px - 12 -0.189942 2 C px 7 0.173572 1 C px - 52 0.170442 12 H s 37 0.169543 8 H s - 46 0.160832 10 C px 27 0.158804 6 C px - 6 0.154962 1 C s + 3 0.216566 1 C px 42 0.192067 10 C px + 12 -0.189965 2 C px 7 0.173576 1 C px + 52 0.170464 12 H s 37 0.169529 8 H s + 46 0.160860 10 C px 27 0.158803 6 C px + 6 0.154956 1 C s 51 0.149519 12 H s - Vector 16 Occ=2.000000D+00 E=-1.467051D-01 + Vector 16 Occ=2.000000D+00 E=-1.467032D-01 MO Center= 6.8D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.468984 10 C pz 33 -0.412214 6 C pz - 44 0.337239 10 C pz 29 -0.275505 6 C pz - 32 -0.240457 6 C py 28 -0.205926 6 C py + 48 0.468979 10 C pz 33 -0.412220 6 C pz + 44 0.337235 10 C pz 29 -0.275510 6 C pz + 32 -0.240462 6 C py 28 -0.205929 6 C py + 30 0.101235 6 C s 45 -0.100756 10 C s + 42 0.078126 10 C px 46 0.076892 10 C px - Vector 17 Occ=0.000000D+00 E=-6.433865D-02 + Vector 17 Occ=0.000000D+00 E=-6.432513D-02 MO Center= 5.0D-01, -8.6D-02, -9.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.905927 9 H s 38 0.283925 9 H s - 18 0.267815 2 C pz 48 0.254859 10 C pz - 33 0.242338 6 C pz 30 -0.225164 6 C s - 45 -0.224525 10 C s 29 0.192811 6 C pz - 44 0.185321 10 C pz 15 -0.182566 2 C s + 39 0.905931 9 H s 38 0.283919 9 H s + 18 0.267767 2 C pz 48 0.254906 10 C pz + 33 0.242364 6 C pz 30 -0.225196 6 C s + 45 -0.224558 10 C s 29 0.192825 6 C pz + 44 0.185345 10 C pz 15 -0.182564 2 C s - Vector 18 Occ=0.000000D+00 E= 2.994837D-02 + Vector 18 Occ=0.000000D+00 E= 2.995136D-02 MO Center= 2.4D-01, -9.3D-03, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.741948 2 C pz 20 0.406152 3 H s - 48 -0.393304 10 C pz 14 0.384491 2 C pz - 33 -0.351234 6 C pz 39 0.345107 9 H s - 30 0.315535 6 C s 45 0.316716 10 C s - 15 -0.280773 2 C s 32 -0.214836 6 C py + 18 0.741983 2 C pz 20 0.406173 3 H s + 48 -0.393284 10 C pz 14 0.384503 2 C pz + 33 -0.351204 6 C pz 39 0.345234 9 H s + 30 0.315524 6 C s 45 0.316700 10 C s + 15 -0.280851 2 C s 32 -0.214819 6 C py - Vector 19 Occ=0.000000D+00 E= 1.342452D-01 + Vector 19 Occ=0.000000D+00 E= 1.342461D-01 MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.667528 1 C s 22 -0.916993 4 H s - 24 -0.920868 5 H s 37 -0.649418 8 H s - 52 -0.648211 12 H s 20 -0.619815 3 H s - 30 0.558675 6 C s 45 0.557105 10 C s - 47 0.461751 10 C py 31 0.443937 6 C px + 6 1.667522 1 C s 22 -0.916997 4 H s + 24 -0.920889 5 H s 37 -0.649396 8 H s + 52 -0.648162 12 H s 20 -0.619816 3 H s + 30 0.558683 6 C s 45 0.557076 10 C s + 47 0.461741 10 C py 31 0.443923 6 C px - Vector 20 Occ=0.000000D+00 E= 1.677220D-01 + Vector 20 Occ=0.000000D+00 E= 1.677210D-01 MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.233120 4 H s 24 -1.226694 5 H s - 8 -0.959525 1 C py 7 0.542251 1 C px - 35 -0.491827 7 H s 50 0.488551 11 H s - 32 -0.377283 6 C py 46 0.345196 10 C px - 52 -0.306301 12 H s 37 0.300247 8 H s + 22 1.233032 4 H s 24 -1.226760 5 H s + 8 -0.959691 1 C py 7 0.541954 1 C px + 35 -0.492177 7 H s 50 0.488247 11 H s + 32 -0.377475 6 C py 46 0.344909 10 C px + 52 -0.305916 12 H s 37 0.300562 8 H s - Vector 21 Occ=0.000000D+00 E= 1.691805D-01 + Vector 21 Occ=0.000000D+00 E= 1.691800D-01 MO Center= 4.5D-01, 2.0D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.831353 8 H s 52 0.829526 12 H s - 35 -0.767511 7 H s 50 -0.764253 11 H s - 7 -0.717325 1 C px 46 -0.666230 10 C px - 15 0.551595 2 C s 32 -0.451098 6 C py - 8 -0.416353 1 C py 31 -0.395077 6 C px + 37 0.831219 8 H s 52 0.829615 12 H s + 35 -0.767362 7 H s 50 -0.764487 11 H s + 7 -0.717554 1 C px 46 -0.666358 10 C px + 15 0.551686 2 C s 32 -0.450956 6 C py + 8 -0.415913 1 C py 31 -0.395073 6 C px - Vector 22 Occ=0.000000D+00 E= 1.867567D-01 + Vector 22 Occ=0.000000D+00 E= 1.867551D-01 MO Center= -3.7D-01, -3.7D-01, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.750204 1 C s 20 -1.284247 3 H s - 30 -0.776097 6 C s 45 -0.772906 10 C s - 50 0.721698 11 H s 15 -0.717550 2 C s - 35 0.715535 7 H s 9 -0.554540 1 C pz - 37 0.529903 8 H s 52 0.522959 12 H s + 6 1.750218 1 C s 20 -1.284207 3 H s + 30 -0.776212 6 C s 45 -0.772891 10 C s + 50 0.721573 11 H s 15 -0.717463 2 C s + 35 0.715488 7 H s 9 -0.554455 1 C pz + 37 0.530088 8 H s 52 0.523064 12 H s - Vector 23 Occ=0.000000D+00 E= 2.069683D-01 - MO Center= -8.8D-01, -6.2D-01, -6.0D-03, r^2= 4.9D+00 + Vector 23 Occ=0.000000D+00 E= 2.069696D-01 + MO Center= -8.8D-01, -6.2D-01, -6.1D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.292628 3 H s 9 1.210809 1 C pz - 22 -0.906238 4 H s 24 -0.906303 5 H s - 30 -0.842183 6 C s 45 -0.788736 10 C s - 15 0.633155 2 C s 35 0.440425 7 H s - 37 0.425689 8 H s 50 0.410552 11 H s + 20 1.292751 3 H s 9 1.210847 1 C pz + 22 -0.906179 4 H s 24 -0.906258 5 H s + 30 -0.842373 6 C s 45 -0.788454 10 C s + 15 0.633218 2 C s 35 0.440510 7 H s + 37 0.425791 8 H s 50 0.410364 11 H s - Vector 24 Occ=0.000000D+00 E= 2.127987D-01 + Vector 24 Occ=0.000000D+00 E= 2.127993D-01 MO Center= 9.6D-01, 5.4D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.682173 10 C s 30 1.657141 6 C s - 52 1.000546 12 H s 37 -0.986299 8 H s - 50 0.949627 11 H s 35 -0.937400 7 H s - 17 0.447655 2 C py 47 -0.301580 10 C py - 33 0.272833 6 C pz 16 -0.247486 2 C px + 45 -1.682316 10 C s 30 1.656984 6 C s + 52 1.000605 12 H s 37 -0.986170 8 H s + 50 0.949747 11 H s 35 -0.937341 7 H s + 17 0.447659 2 C py 47 -0.301618 10 C py + 33 0.272825 6 C pz 16 -0.247436 2 C px Vector 25 Occ=0.000000D+00 E= 2.550394D-01 MO Center= 4.2D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.078532 7 H s 50 -1.056532 11 H s - 37 -0.921059 8 H s 52 0.914402 12 H s - 46 -0.899822 10 C px 32 0.808987 6 C py - 22 0.713255 4 H s 24 -0.707410 5 H s - 8 -0.614698 1 C py 33 -0.456238 6 C pz + 35 1.078509 7 H s 50 -1.056404 11 H s + 37 -0.921163 8 H s 52 0.914452 12 H s + 46 -0.899770 10 C px 32 0.809000 6 C py + 22 0.713261 4 H s 24 -0.707381 5 H s + 8 -0.614776 1 C py 33 -0.456237 6 C pz - Vector 26 Occ=0.000000D+00 E= 2.603054D-01 + Vector 26 Occ=0.000000D+00 E= 2.603046D-01 MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.829552 2 C s 6 -1.281214 1 C s - 7 -1.118472 1 C px 30 -0.776628 6 C s - 45 -0.774894 10 C s 31 0.761318 6 C px - 16 -0.733683 2 C px 8 -0.664998 1 C py - 50 0.630412 11 H s 46 0.608186 10 C px + 15 2.829498 2 C s 6 -1.281156 1 C s + 7 -1.118479 1 C px 30 -0.776635 6 C s + 45 -0.774878 10 C s 31 0.761307 6 C px + 16 -0.733632 2 C px 8 -0.664909 1 C py + 50 0.630553 11 H s 46 0.608289 10 C px - Vector 27 Occ=0.000000D+00 E= 3.763560D-01 + Vector 27 Occ=0.000000D+00 E= 3.763564D-01 MO Center= 5.2D-01, 2.0D-01, 4.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.481956 2 C s 16 2.308906 2 C px - 30 -1.640856 6 C s 45 -1.639712 10 C s - 47 1.528088 10 C py 32 -1.499211 6 C py - 17 1.198278 2 C py 7 0.971385 1 C px - 6 0.908934 1 C s 46 -0.899652 10 C px + 15 2.481929 2 C s 16 2.308908 2 C px + 30 -1.640879 6 C s 45 -1.639661 10 C s + 47 1.528028 10 C py 32 -1.499192 6 C py + 17 1.198214 2 C py 7 0.971363 1 C px + 6 0.908908 1 C s 46 -0.899667 10 C px - Vector 28 Occ=0.000000D+00 E= 4.279108D-01 + Vector 28 Occ=0.000000D+00 E= 4.279126D-01 MO Center= 5.4D-01, 2.1D-01, -1.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.700652 2 C py 31 -2.046420 6 C px - 47 1.900468 10 C py 30 1.860455 6 C s - 45 -1.864416 10 C s 16 -1.519691 2 C px - 18 -0.816427 2 C pz 37 0.814704 8 H s - 52 -0.814890 12 H s 8 -0.778668 1 C py + 17 2.700639 2 C py 31 -2.046381 6 C px + 47 1.900500 10 C py 30 1.860359 6 C s + 45 -1.864410 10 C s 16 -1.519617 2 C px + 18 -0.816421 2 C pz 37 0.814729 8 H s + 52 -0.814905 12 H s 8 -0.778647 1 C py - Vector 29 Occ=0.000000D+00 E= 6.471710D-01 + Vector 29 Occ=0.000000D+00 E= 6.471714D-01 MO Center= -4.1D-01, -3.0D-01, 8.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.583412 1 C py 4 -0.428342 1 C py - 27 -0.416710 6 C px 21 -0.384129 4 H s - 23 0.385510 5 H s 43 0.349644 10 C py - 7 -0.329973 1 C px 31 0.328673 6 C px - 42 0.248749 10 C px 46 -0.246183 10 C px + 8 0.583402 1 C py 4 -0.428338 1 C py + 27 -0.416719 6 C px 21 -0.384126 4 H s + 23 0.385502 5 H s 43 0.349644 10 C py + 7 -0.329994 1 C px 31 0.328710 6 C px + 42 0.248737 10 C px 46 -0.246170 10 C px + + Vector 30 Occ=0.000000D+00 E= 6.719679D-01 + MO Center= -4.7D-01, -3.7D-01, -5.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.810501 1 C px 9 -0.614698 1 C pz + 3 -0.593982 1 C px 32 -0.558675 6 C py + 46 -0.542469 10 C px 16 0.373668 2 C px + 39 0.369644 9 H s 28 0.358992 6 C py + 5 0.348994 1 C pz 42 0.343447 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.083869D-01 + MO Center= -7.1D-01, -4.1D-01, 2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.736592 1 C pz 7 0.715968 1 C px + 8 0.626214 1 C py 19 0.444132 3 H s + 3 -0.440694 1 C px 14 -0.424724 2 C pz + 5 -0.400602 1 C pz 15 -0.401751 2 C s + 4 -0.369338 1 C py 16 0.329345 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.459742D-01 + MO Center= 3.8D-01, 3.5D-03, -3.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.038771 9 H s 18 0.703352 2 C pz + 16 -0.603467 2 C px 31 0.566733 6 C px + 47 0.566922 10 C py 7 -0.542772 1 C px + 38 -0.530164 9 H s 14 -0.525334 2 C pz + 43 -0.414876 10 C py 15 0.370014 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.792417D-01 + MO Center= 1.8D-01, 3.8D-02, 8.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.974592 1 C pz 39 -0.547289 9 H s + 18 -0.457106 2 C pz 38 0.404022 9 H s + 44 0.395537 10 C pz 5 -0.383682 1 C pz + 19 0.368776 3 H s 28 0.332137 6 C py + 36 0.313306 8 H s 51 0.312739 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.896655D-01 + MO Center= 6.5D-01, 2.2D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.728008 10 C pz 48 -0.698586 10 C pz + 29 -0.572606 6 C pz 33 0.552890 6 C pz + 32 0.454388 6 C py 28 -0.443850 6 C py + 17 -0.395604 2 C py 8 0.324042 1 C py + 45 0.245957 10 C s 30 -0.243761 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.035393D-01 + MO Center= 6.9D-01, 2.6D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.922315 6 C pz 18 -0.833506 2 C pz + 48 0.795165 10 C pz 29 -0.618658 6 C pz + 44 -0.536968 10 C pz 47 0.493612 10 C py + 17 -0.466939 2 C py 15 0.436241 2 C s + 16 -0.377864 2 C px 14 0.375770 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.603234D-01 + MO Center= 6.3D-01, 3.3D-01, 2.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.910094 2 C py 47 0.887801 10 C py + 31 -0.720956 6 C px 13 -0.555799 2 C py + 16 -0.535059 2 C px 34 0.495007 7 H s + 49 -0.494848 11 H s 33 -0.449351 6 C pz + 36 0.369000 8 H s 43 -0.368741 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.631977D-01 + MO Center= -9.6D-02, -1.0D-01, 8.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.183734 2 C px 7 0.810553 1 C px + 12 -0.669496 2 C px 47 0.653516 10 C py + 18 -0.644565 2 C pz 31 0.571977 6 C px + 8 0.524056 1 C py 17 0.492452 2 C py + 27 -0.356972 6 C px 43 -0.347619 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.332442D-01 + MO Center= -5.4D-01, -4.0D-01, -3.6D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.980891 2 C py 8 -1.697894 1 C py + 30 1.387570 6 C s 45 -1.355308 10 C s + 16 -1.222505 2 C px 7 0.960821 1 C px + 24 -0.908826 5 H s 22 0.878068 4 H s + 4 0.639853 1 C py 18 -0.630239 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.389377D-01 + MO Center= 2.0D-01, -5.3D-02, -3.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.806283 9 H s 16 0.735856 2 C px + 17 0.702372 2 C py 38 0.686651 9 H s + 6 0.585635 1 C s 15 0.582740 2 C s + 32 -0.536449 6 C py 46 -0.490545 10 C px + 49 -0.478029 11 H s 34 -0.459250 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.009236D+00 + MO Center= 1.8D-01, -5.1D-03, -5.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.076522 10 C px 16 -1.014526 2 C px + 9 -0.976738 1 C pz 37 -0.863970 8 H s + 52 -0.861324 12 H s 20 -0.845754 3 H s + 32 0.833538 6 C py 6 -0.736466 1 C s + 35 0.659135 7 H s 50 0.656291 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.053935D+00 + MO Center= -3.1D-01, -3.2D-01, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.053998 3 H s 46 1.015939 10 C px + 16 -0.901328 2 C px 32 0.898054 6 C py + 35 0.792308 7 H s 50 0.789565 11 H s + 6 -0.742406 1 C s 19 -0.701098 3 H s + 17 -0.611456 2 C py 9 0.606652 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.067841D+00 + MO Center= 1.4D-01, 5.6D-02, 2.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.279131 10 C px 35 -1.005668 7 H s + 50 1.007636 11 H s 32 -0.972965 6 C py + 37 0.920104 8 H s 52 -0.921343 12 H s + 24 0.785237 5 H s 22 -0.778005 4 H s + 8 0.679772 1 C py 31 -0.668358 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.087557D+00 + MO Center= -8.7D-01, -5.5D-01, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.744128 3 H s 24 -0.736444 5 H s + 22 -0.719939 4 H s 18 0.681271 2 C pz + 23 0.623862 5 H s 21 0.599787 4 H s + 19 -0.511205 3 H s 17 0.465367 2 C py + 16 0.459066 2 C px 5 -0.448784 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.090355D+00 + MO Center= -8.6D-01, -4.7D-01, 2.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.992670 10 C px 21 -0.780609 4 H s + 23 0.759910 5 H s 32 -0.700184 6 C py + 22 0.620542 4 H s 31 -0.603300 6 C px + 24 -0.595630 5 H s 37 0.578409 8 H s + 52 -0.581129 12 H s 42 -0.466287 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.140285D+00 + MO Center= 1.2D+00, 5.6D-01, -5.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.306395 10 C py 17 1.201906 2 C py + 31 -0.927064 6 C px 37 0.911393 8 H s + 52 -0.909132 12 H s 32 0.841888 6 C py + 36 -0.727756 8 H s 51 0.725079 12 H s + 35 0.717188 7 H s 50 -0.715464 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.156524D+00 + MO Center= -3.6D-01, -2.4D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.185880 2 C px 7 0.893816 1 C px + 17 0.774007 2 C py 22 0.726397 4 H s + 24 0.728434 5 H s 47 0.689304 10 C py + 15 0.660024 2 C s 31 0.600803 6 C px + 35 -0.580534 7 H s 50 -0.576997 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.226916D+00 + MO Center= 1.9D-01, 8.2D-03, -2.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.814736 2 C py 30 1.602631 6 C s + 45 -1.604652 10 C s 16 -1.579546 2 C px + 31 -1.413252 6 C px 46 1.327110 10 C px + 18 -0.852315 2 C pz 47 0.754552 10 C py + 34 -0.694084 7 H s 49 0.693196 11 H s + + Vector 48 Occ=0.000000D+00 E= 1.460736D+00 + MO Center= 1.7D-01, -2.2D-02, -9.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.436464 2 C px 6 1.831358 1 C s + 17 1.684621 2 C py 46 -1.499510 10 C px + 32 -1.297051 6 C py 30 -1.098975 6 C s + 45 -1.096036 10 C s 18 -0.813681 2 C pz + 7 0.737702 1 C px 33 0.725784 6 C pz + + Vector 49 Occ=0.000000D+00 E= 1.495397D+00 + MO Center= 3.3D-01, 7.8D-02, -5.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.710912 6 C s 45 1.714165 10 C s + 6 1.327267 1 C s 26 -1.103101 6 C s + 41 -1.104433 10 C s 2 -0.730594 1 C s + 18 -0.654456 2 C pz 11 -0.530307 2 C s + 37 -0.516069 8 H s 52 -0.517183 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.670922D+00 + MO Center= 7.1D-01, 3.3D-01, 7.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.356025 6 C s 45 -3.345125 10 C s + 17 1.812908 2 C py 26 -1.383637 6 C s + 41 1.380639 10 C s 16 -1.025314 2 C px + 31 -0.729950 6 C px 47 0.696434 10 C py + 18 -0.548708 2 C pz 35 -0.462973 7 H s + + Vector 51 Occ=0.000000D+00 E= 1.889605D+00 + MO Center= -3.9D-01, -3.0D-01, 3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.218924 1 C s 45 -2.750181 10 C s + 16 2.734343 2 C px 30 -2.743661 6 C s + 15 2.314161 2 C s 2 -1.588208 1 C s + 17 1.442382 2 C py 32 -0.956156 6 C py + 47 0.868396 10 C py 11 -0.740403 2 C s + + Vector 52 Occ=0.000000D+00 E= 2.078238D+00 + MO Center= -2.1D-01, -2.4D-01, -1.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.437404 2 C s 6 -3.149259 1 C s + 11 -1.866477 2 C s 30 -1.820865 6 C s + 45 -1.822915 10 C s 2 1.146547 1 C s + 7 -0.634732 1 C px 47 0.601718 10 C py + 38 -0.514446 9 H s 32 -0.487245 6 C py center of mass -------------- - x = 0.08828997 y = -0.10815609 z = 0.04655697 + x = 0.08829536 y = -0.10815693 z = 0.04654403 moments of inertia (a.u.) ------------------ - 188.720597959207 -16.095038285958 -3.866709765486 - -16.095038285958 218.433476116204 40.306545763692 - -3.866709765486 40.306545763692 355.919835878014 + 188.721086847596 -16.095441144274 -3.866603373972 + -16.095441144274 218.434541040057 40.306811518688 + -3.866603373972 40.306811518688 355.921951125227 Multipole analysis of the density --------------------------------- @@ -5939,72 +8468,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.382626 -1.294098 -1.294098 2.205571 - 1 0 1 0 -0.258538 1.823845 1.823845 -3.906229 - 1 0 0 1 -0.133541 -0.651982 -0.651982 1.170423 + 1 1 0 0 -0.382691 -1.294200 -1.294200 2.205708 + 1 0 1 0 -0.258390 1.823930 1.823930 -3.906250 + 1 0 0 1 -0.133572 -0.651832 -0.651832 1.170093 - 2 2 0 0 -19.827432 -72.619425 -72.619425 125.411419 - 2 1 1 0 1.122763 -5.114772 -5.114772 11.352308 - 2 1 0 1 -0.505437 -1.130705 -1.130705 1.755972 - 2 0 2 0 -21.204113 -63.130184 -63.130184 105.056256 - 2 0 1 1 0.361896 12.529087 12.529087 -24.696277 - 2 0 0 2 -19.914988 -20.509587 -20.509587 21.104185 + 2 2 0 0 -19.827708 -72.619894 -72.619894 125.412080 + 2 1 1 0 1.122871 -5.114779 -5.114779 11.352430 + 2 1 0 1 -0.505456 -1.130691 -1.130691 1.755926 + 2 0 2 0 -21.204071 -63.130377 -63.130377 105.056684 + 2 0 1 1 0.361810 12.529119 12.529119 -24.696427 + 2 0 0 2 -19.915050 -20.509470 -20.509470 21.103890 - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.342110 -1.404075 0.284040 0.001543 -0.002383 -0.011101 - 2 C 0.173410 -0.047098 0.090101 0.019084 0.018273 0.027298 - 3 H -2.846821 -2.219621 -1.502431 0.003703 0.005681 0.012145 - 4 H -3.836565 -0.130941 0.827464 0.006771 -0.009293 -0.002799 - 5 H -2.274211 -2.909697 1.654612 -0.003035 0.008144 -0.007973 - 6 C 2.377764 -1.343927 0.504484 -0.053660 0.035003 -0.005158 - 7 H 2.441685 -2.850729 1.854888 0.002683 0.018862 0.006831 - 8 H 4.142477 -0.300457 0.363545 0.001439 -0.001002 -0.001341 - 9 H 0.993805 -0.403672 -2.605681 0.006357 -0.011774 -0.052264 - 10 C 0.249010 2.437852 -0.638325 0.000203 -0.059904 0.022734 - 11 H -1.250178 3.700410 -0.128176 0.014585 -0.002641 0.013518 - 12 H 2.086937 3.351968 -0.735604 0.000328 0.001033 -0.001890 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -156.17191757104496 - neb: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -6019,9 +8494,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -6050,7 +8525,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -6062,314 +8537,697 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.342119 -1.404082 0.284034 0.001538 -0.002387 -0.011105 + 2 C 0.173417 -0.047104 0.090061 0.019084 0.018268 0.027294 + 3 H -2.846819 -2.219620 -1.502432 0.003705 0.005684 0.012148 + 4 H -3.836567 -0.130930 0.827468 0.006768 -0.009289 -0.002797 + 5 H -2.274204 -2.909701 1.654620 -0.003035 0.008142 -0.007971 + 6 C 2.377780 -1.343926 0.504475 -0.053650 0.035011 -0.005162 + 7 H 2.441679 -2.850744 1.854890 0.002682 0.018857 0.006833 + 8 H 4.142473 -0.300455 0.363546 0.001432 -0.001005 -0.001341 + 9 H 0.993795 -0.403660 -2.605626 0.006359 -0.011775 -0.052259 + 10 C 0.249023 2.437860 -0.638334 0.000214 -0.059902 0.022727 + 11 H -1.250193 3.700412 -0.128181 0.014578 -0.002635 0.013522 + 12 H 2.086936 3.351963 -0.735602 0.000324 0.001030 -0.001889 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.17192380487995 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 34.2 - Time prior to 1st pass: 34.2 + Time after variat. SCF: 7.8 + Time prior to 1st pass: 7.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216105 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.949D+05 #integrals = 8.908D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152472 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2937300269 -2.77D+02 6.66D-05 8.05D-06 34.7 - d= 0,ls=0.0,diis 2 -156.2937316684 -1.64D-06 1.41D-05 1.85D-07 35.1 - d= 0,ls=0.0,diis 3 -156.2937316488 1.96D-08 9.86D-06 3.88D-07 35.3 - d= 0,ls=0.0,diis 4 -156.2937316983 -4.95D-08 2.29D-06 9.41D-09 35.6 - d= 0,ls=0.0,diis 5 -156.2937316997 -1.40D-09 4.36D-07 6.59D-10 35.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2937316998 -8.15D-11 1.32D-07 3.93D-11 36.2 - d= 0,ls=0.0,diis 7 -156.2937316998 -7.05D-12 5.71D-08 1.77D-12 36.5 + d= 0,ls=0.0,diis 1 -156.2937398052 -2.77D+02 6.95D-05 8.78D-06 7.8 + d= 0,ls=0.0,diis 2 -156.2937414867 -1.68D-06 2.94D-05 7.90D-07 7.9 + d= 0,ls=0.0,diis 3 -156.2937413647 1.22D-07 2.01D-05 1.74D-06 7.9 + d= 0,ls=0.0,diis 4 -156.2937415965 -2.32D-07 2.54D-06 1.13D-08 7.9 - Total DFT energy = -156.293731699778 - One electron energy = -448.270429417687 - Coulomb energy = 195.388931324717 - Exchange-Corr. energy = -24.592658859947 - Nuclear repulsion energy = 121.180425253139 + Total DFT energy = -156.293741596455 + One electron energy = -448.270414816872 + Coulomb energy = 195.388841934950 + Exchange-Corr. energy = -24.592657898975 + Nuclear repulsion energy = 121.180489184442 - Numeric. integr. density = 31.999976980276 + Numeric. integr. density = 31.999976983967 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013209D+01 + MO Center= 1.7D-01, 1.2D+00, -5.1D-01, r^2= 7.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.975488 10 C s 10 -0.143954 2 C s + 41 0.110006 10 C s 45 -0.090235 10 C s + 15 0.030565 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013010D+01 + MO Center= 1.4D-01, -7.5D-02, 6.0D-02, r^2= 7.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.975370 2 C s 40 0.144065 10 C s + 11 0.110320 2 C s 15 -0.095449 2 C s + 30 0.031868 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011156D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986050 1 C s 2 0.112755 1 C s + 6 -0.096031 1 C s + Vector 4 Occ=2.000000D+00 E=-1.008385D+01 MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985433 6 C s + 25 0.985433 6 C s 26 0.106853 6 C s + 30 -0.081578 6 C s - Vector 5 Occ=2.000000D+00 E=-8.250629D-01 + Vector 5 Occ=2.000000D+00 E=-8.250638D-01 MO Center= 1.0D-01, 5.5D-02, -6.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363630 2 C s 45 0.260301 10 C s - 6 0.192734 1 C s 11 0.169017 2 C s - 10 -0.167148 2 C s 30 0.154857 6 C s + 15 0.363636 2 C s 45 0.260285 10 C s + 6 0.192725 1 C s 11 0.169020 2 C s + 10 -0.167150 2 C s 30 0.154877 6 C s + 40 -0.116361 10 C s 41 0.115992 10 C s + 26 0.096797 6 C s 2 0.089311 1 C s - Vector 6 Occ=2.000000D+00 E=-6.996827D-01 + Vector 6 Occ=2.000000D+00 E=-6.996782D-01 MO Center= -7.0D-01, -2.4D-01, -1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.540453 1 C s 45 -0.353360 10 C s - 1 -0.177397 1 C s 2 0.167693 1 C s + 6 0.540458 1 C s 45 -0.353341 10 C s + 1 -0.177399 1 C s 2 0.167695 1 C s + 40 0.117790 10 C s 13 -0.116842 2 C py + 41 -0.112787 10 C s 23 0.107118 5 H s + 19 0.103975 3 H s 12 -0.102515 2 C px - Vector 7 Occ=2.000000D+00 E=-6.715846D-01 + Vector 7 Occ=2.000000D+00 E=-6.715919D-01 MO Center= 5.9D-01, -1.6D-01, 1.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422370 6 C s 45 -0.331169 10 C s - 26 0.179618 6 C s 25 -0.172437 6 C s - 6 -0.165546 1 C s 12 0.152870 2 C px + 30 0.422360 6 C s 45 -0.331203 10 C s + 26 0.179614 6 C s 25 -0.172433 6 C s + 6 -0.165526 1 C s 12 0.152871 2 C px + 13 -0.125126 2 C py 40 0.109095 10 C s + 41 -0.106976 10 C s 15 0.105345 2 C s - Vector 8 Occ=2.000000D+00 E=-5.249426D-01 + Vector 8 Occ=2.000000D+00 E=-5.249404D-01 MO Center= 3.0D-01, 2.1D-01, 3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.455921 2 C s 45 -0.272124 10 C s - 30 -0.251650 6 C s 43 -0.216299 10 C py - 6 -0.172739 1 C s + 15 0.455928 2 C s 45 -0.272123 10 C s + 30 -0.251657 6 C s 43 -0.216280 10 C py + 6 -0.172744 1 C s 27 -0.133240 6 C px + 3 0.130203 1 C px 49 -0.120084 11 H s + 51 -0.120300 12 H s 10 -0.119006 2 C s - Vector 9 Occ=2.000000D+00 E=-4.694410D-01 + Vector 9 Occ=2.000000D+00 E=-4.694388D-01 MO Center= -8.3D-02, 2.9D-01, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.184138 10 C px 49 -0.172192 11 H s - 43 -0.152981 10 C py + 42 0.184093 10 C px 49 -0.172185 11 H s + 43 -0.153006 10 C py 3 -0.144062 1 C px + 14 -0.134343 2 C pz 46 0.129415 10 C px + 12 0.125183 2 C px 50 -0.122712 11 H s + 19 0.116532 3 H s 6 0.112729 1 C s - Vector 10 Occ=2.000000D+00 E=-4.506201D-01 + Vector 10 Occ=2.000000D+00 E=-4.506204D-01 MO Center= 3.8D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.221852 6 C px 30 0.188425 6 C s - 42 -0.175372 10 C px 4 0.168916 1 C py - 12 -0.156755 2 C px + 27 0.221840 6 C px 30 0.188420 6 C s + 42 -0.175395 10 C px 4 0.168925 1 C py + 12 -0.156801 2 C px 51 -0.140563 12 H s + 13 0.138695 2 C py 43 -0.129509 10 C py + 23 -0.128160 5 H s 46 -0.126289 10 C px - Vector 11 Occ=2.000000D+00 E=-4.306626D-01 + Vector 11 Occ=2.000000D+00 E=-4.306637D-01 MO Center= -3.0D-01, -3.6D-01, 9.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.194701 6 C py 5 0.182110 1 C pz - 21 0.170181 4 H s 3 -0.150458 1 C px + 28 0.194723 6 C py 5 0.182068 1 C pz + 21 0.170173 4 H s 3 -0.150454 1 C px + 22 0.145464 4 H s 13 0.142936 2 C py + 44 0.139900 10 C pz 9 0.136257 1 C pz + 32 0.124875 6 C py 34 -0.124274 7 H s - Vector 12 Occ=2.000000D+00 E=-3.938710D-01 + Vector 12 Occ=2.000000D+00 E=-3.938714D-01 MO Center= -3.9D-01, -3.5D-01, -7.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.271585 1 C pz 9 0.216610 1 C pz - 19 -0.191458 3 H s 20 -0.173424 3 H s - 28 -0.160272 6 C py + 5 0.271611 1 C pz 9 0.216631 1 C pz + 19 -0.191471 3 H s 20 -0.173438 3 H s + 28 -0.160235 6 C py 43 -0.133115 10 C py + 49 -0.125564 11 H s 34 0.123182 7 H s + 35 0.123116 7 H s 47 -0.121635 10 C py - Vector 13 Occ=2.000000D+00 E=-3.724984D-01 + Vector 13 Occ=2.000000D+00 E=-3.724946D-01 MO Center= -4.8D-01, -3.2D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.278185 1 C py 8 0.224963 1 C py - 23 -0.213537 5 H s 24 -0.201542 5 H s - 42 0.182921 10 C px + 4 0.278165 1 C py 8 0.224949 1 C py + 23 -0.213531 5 H s 24 -0.201537 5 H s + 42 0.182901 10 C px 21 0.143679 4 H s + 51 0.144046 12 H s 52 0.142804 12 H s + 22 0.135303 4 H s 46 0.134147 10 C px - Vector 14 Occ=2.000000D+00 E=-3.464377D-01 + Vector 14 Occ=2.000000D+00 E=-3.464402D-01 MO Center= 2.5D-01, -1.2D-01, 9.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.271368 1 C px 12 -0.262254 2 C px - 27 0.220418 6 C px 7 0.211251 1 C px - 37 0.190093 8 H s 16 -0.177488 2 C px - 36 0.164260 8 H s 52 0.157621 12 H s + 3 0.271354 1 C px 12 -0.262254 2 C px + 27 0.220380 6 C px 7 0.211241 1 C px + 37 0.190054 8 H s 16 -0.177480 2 C px + 36 0.164223 8 H s 52 0.157661 12 H s + 42 0.149234 10 C px 31 0.143504 6 C px - Vector 15 Occ=2.000000D+00 E=-3.311390D-01 + Vector 15 Occ=2.000000D+00 E=-3.311372D-01 MO Center= 2.3D-01, 1.9D-01, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.249403 2 C py 44 0.229136 10 C pz - 39 -0.197253 9 H s 48 0.197773 10 C pz - 17 0.183085 2 C py 29 0.174431 6 C pz + 13 0.249423 2 C py 44 0.229136 10 C pz + 39 -0.197236 9 H s 48 0.197768 10 C pz + 17 0.183104 2 C py 29 0.174432 6 C pz + 35 0.144964 7 H s 33 0.142905 6 C pz + 43 -0.142708 10 C py 42 0.141552 10 C px - Vector 16 Occ=2.000000D+00 E=-2.095658D-01 + Vector 16 Occ=2.000000D+00 E=-2.095777D-01 MO Center= 6.7D-01, -2.3D-01, 1.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.317151 6 C pz 18 0.309934 2 C pz - 29 0.276181 6 C pz 14 0.270922 2 C pz - 39 0.233996 9 H s 32 0.232457 6 C py - 28 0.211832 6 C py 48 -0.203179 10 C pz - 44 -0.184931 10 C pz + 33 0.317141 6 C pz 18 0.309929 2 C pz + 29 0.276179 6 C pz 14 0.270929 2 C pz + 39 0.233986 9 H s 32 0.232450 6 C py + 28 0.211831 6 C py 48 -0.203175 10 C pz + 44 -0.184937 10 C pz 38 0.119849 9 H s - Vector 17 Occ=0.000000D+00 E= 4.204460D-02 + Vector 17 Occ=0.000000D+00 E= 4.204643D-02 MO Center= 4.4D-01, -3.6D-01, -5.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.647129 2 C pz 39 0.548347 9 H s - 33 -0.497744 6 C pz 20 0.420521 3 H s - 14 0.355391 2 C pz 32 -0.319237 6 C py - 29 -0.241457 6 C pz 17 0.183466 2 C py - 28 -0.168381 6 C py 9 0.153630 1 C pz + 18 0.647172 2 C pz 39 0.547966 9 H s + 33 -0.497809 6 C pz 20 0.420475 3 H s + 14 0.355413 2 C pz 32 -0.319281 6 C py + 29 -0.241499 6 C pz 17 0.183515 2 C py + 28 -0.168393 6 C py 9 0.153617 1 C pz - Vector 18 Occ=0.000000D+00 E= 5.199071D-02 + Vector 18 Occ=0.000000D+00 E= 5.200078D-02 MO Center= 8.8D-02, 6.4D-01, -9.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.021902 9 H s 45 -0.885938 10 C s - 48 0.626961 10 C pz 50 0.432161 11 H s - 6 -0.291177 1 C s 44 0.278092 10 C pz - 22 0.253426 4 H s 30 -0.241811 6 C s - 46 0.194948 10 C px 7 0.178072 1 C px + 39 1.022131 9 H s 45 -0.886027 10 C s + 48 0.626977 10 C pz 50 0.432168 11 H s + 6 -0.291271 1 C s 44 0.278084 10 C pz + 22 0.253410 4 H s 30 -0.241765 6 C s + 46 0.194946 10 C px 7 0.178107 1 C px - Vector 19 Occ=0.000000D+00 E= 1.350139D-01 + Vector 19 Occ=0.000000D+00 E= 1.350160D-01 MO Center= 1.8D-01, -5.0D-02, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.311337 1 C s 52 -1.017034 12 H s - 24 -0.923909 5 H s 45 0.680830 10 C s - 37 -0.663479 8 H s 30 0.572318 6 C s - 22 -0.533922 4 H s 31 0.474419 6 C px - 46 0.463406 10 C px 35 -0.450957 7 H s + 6 1.311321 1 C s 52 -1.017004 12 H s + 24 -0.923927 5 H s 45 0.680719 10 C s + 37 -0.663525 8 H s 30 0.572370 6 C s + 22 -0.533894 4 H s 31 0.474434 6 C px + 46 0.463423 10 C px 35 -0.450975 7 H s - Vector 20 Occ=0.000000D+00 E= 1.682402D-01 + Vector 20 Occ=0.000000D+00 E= 1.682409D-01 MO Center= -2.8D-01, 6.3D-01, -6.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.082139 11 H s 22 0.879920 4 H s - 52 -0.859397 12 H s 46 0.815219 10 C px - 7 0.729459 1 C px 6 -0.560445 1 C s - 48 -0.471814 10 C pz 20 0.452864 3 H s - 35 0.442011 7 H s 37 -0.429699 8 H s + 50 1.082152 11 H s 22 0.879604 4 H s + 52 -0.859365 12 H s 46 0.815211 10 C px + 7 0.729384 1 C px 6 -0.560290 1 C s + 48 -0.471882 10 C pz 20 0.452763 3 H s + 35 0.442272 7 H s 37 -0.429940 8 H s - Vector 21 Occ=0.000000D+00 E= 1.726530D-01 + Vector 21 Occ=0.000000D+00 E= 1.726509D-01 MO Center= -3.5D-01, -7.5D-01, 5.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.049179 4 H s 24 0.967652 5 H s - 8 0.956905 1 C py 35 0.903618 7 H s - 37 -0.670258 8 H s 32 0.587399 6 C py - 6 0.458138 1 C s 33 -0.366542 6 C pz - 47 0.326896 10 C py 4 0.256462 1 C py + 22 -1.049438 4 H s 24 0.967560 5 H s + 8 0.956892 1 C py 35 0.903506 7 H s + 37 -0.670157 8 H s 32 0.587342 6 C py + 6 0.458461 1 C s 33 -0.366491 6 C pz + 47 0.326976 10 C py 4 0.256456 1 C py - Vector 22 Occ=0.000000D+00 E= 1.845000D-01 + Vector 22 Occ=0.000000D+00 E= 1.844986D-01 MO Center= -6.7D-01, 3.3D-01, -1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.681340 1 C s 45 -1.227104 10 C s - 50 1.224461 11 H s 20 -0.994203 3 H s - 24 -0.670246 5 H s 47 -0.616284 10 C py - 52 0.619030 12 H s 22 -0.527429 4 H s - 48 -0.356501 10 C pz 30 -0.333628 6 C s + 6 1.681273 1 C s 45 -1.227037 10 C s + 50 1.224395 11 H s 20 -0.994209 3 H s + 24 -0.670273 5 H s 47 -0.616305 10 C py + 52 0.619078 12 H s 22 -0.527386 4 H s + 48 -0.356512 10 C pz 30 -0.333620 6 C s - Vector 23 Occ=0.000000D+00 E= 2.030292D-01 + Vector 23 Occ=0.000000D+00 E= 2.030297D-01 MO Center= 1.3D+00, -1.7D-01, 4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.834258 6 C s 45 -1.245090 10 C s - 37 -1.211578 8 H s 35 -1.044605 7 H s - 52 0.753362 12 H s 6 -0.598684 1 C s - 50 0.545660 11 H s 31 0.392245 6 C px - 15 0.383364 2 C s 16 -0.353197 2 C px + 30 1.834218 6 C s 45 -1.245142 10 C s + 37 -1.211508 8 H s 35 -1.044629 7 H s + 52 0.753472 12 H s 6 -0.598712 1 C s + 50 0.545615 11 H s 31 0.392223 6 C px + 15 0.383443 2 C s 16 -0.353194 2 C px - Vector 24 Occ=0.000000D+00 E= 2.107122D-01 + Vector 24 Occ=0.000000D+00 E= 2.107127D-01 MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.505690 3 H s 9 1.306181 1 C pz - 22 -0.903210 4 H s 24 -0.745805 5 H s - 15 0.638721 2 C s 30 -0.529493 6 C s - 45 -0.500672 10 C s 18 -0.388047 2 C pz - 5 0.335531 1 C pz 50 0.313245 11 H s + 20 1.505648 3 H s 9 1.306156 1 C pz + 22 -0.903215 4 H s 24 -0.745800 5 H s + 15 0.638719 2 C s 30 -0.529664 6 C s + 45 -0.500547 10 C s 18 -0.388035 2 C pz + 5 0.335526 1 C pz 50 0.313232 11 H s - Vector 25 Occ=0.000000D+00 E= 2.426394D-01 + Vector 25 Occ=0.000000D+00 E= 2.426375D-01 MO Center= 2.1D-01, -1.8D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.968040 5 H s 35 -0.931809 7 H s - 52 -0.900190 12 H s 46 0.879830 10 C px - 50 0.870621 11 H s 37 0.790643 8 H s - 22 -0.690213 4 H s 7 -0.683820 1 C px - 32 -0.597410 6 C py 6 -0.574691 1 C s + 24 0.968108 5 H s 35 -0.931790 7 H s + 52 -0.900199 12 H s 46 0.879808 10 C px + 50 0.870533 11 H s 37 0.790573 8 H s + 22 -0.690235 4 H s 7 -0.683828 1 C px + 32 -0.597355 6 C py 6 -0.574715 1 C s - Vector 26 Occ=0.000000D+00 E= 2.650534D-01 + Vector 26 Occ=0.000000D+00 E= 2.650506D-01 MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.930617 2 C s 6 -1.139194 1 C s - 7 -0.982606 1 C px 45 -0.957105 10 C s - 47 0.894779 10 C py 8 -0.790085 1 C py - 30 -0.778450 6 C s 16 -0.743657 2 C px - 35 0.632632 7 H s 31 0.554524 6 C px + 15 2.930571 2 C s 6 -1.139153 1 C s + 7 -0.982604 1 C px 45 -0.957130 10 C s + 47 0.894831 10 C py 8 -0.790041 1 C py + 30 -0.778441 6 C s 16 -0.743664 2 C px + 35 0.632600 7 H s 31 0.554456 6 C px - Vector 27 Occ=0.000000D+00 E= 3.599823D-01 + Vector 27 Occ=0.000000D+00 E= 3.599769D-01 MO Center= 3.2D-01, 2.2D-01, -7.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.978047 2 C py 45 -1.812811 10 C s - 47 1.678776 10 C py 16 1.523421 2 C px - 32 -1.295582 6 C py 15 1.248406 2 C s - 7 1.173013 1 C px 6 1.067001 1 C s - 37 1.018201 8 H s 35 -1.007818 7 H s + 17 1.977980 2 C py 45 -1.812639 10 C s + 47 1.678621 10 C py 16 1.523348 2 C px + 32 -1.295627 6 C py 15 1.248140 2 C s + 7 1.173014 1 C px 6 1.066982 1 C s + 37 1.018313 8 H s 35 -1.007898 7 H s - Vector 28 Occ=0.000000D+00 E= 4.392065D-01 + Vector 28 Occ=0.000000D+00 E= 4.392099D-01 MO Center= 9.9D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.793021 6 C s 16 -2.477279 2 C px - 31 -2.463790 6 C px 15 -2.019779 2 C s - 17 1.698595 2 C py 32 1.095362 6 C py - 18 -1.019890 2 C pz 46 0.893379 10 C px - 8 -0.859707 1 C py 33 -0.849318 6 C pz + 30 2.793313 6 C s 16 -2.477419 2 C px + 31 -2.463934 6 C px 15 -2.020230 2 C s + 17 1.698499 2 C py 32 1.095459 6 C py + 18 -1.019882 2 C pz 46 0.893336 10 C px + 8 -0.859691 1 C py 33 -0.849361 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.436990D-01 + Vector 29 Occ=0.000000D+00 E= 6.437028D-01 MO Center= -5.4D-01, 7.0D-02, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.618153 1 C py 46 -0.582238 10 C px - 4 -0.466551 1 C py 42 0.444159 10 C px - 23 0.389522 5 H s 9 -0.378258 1 C pz - 47 -0.341688 10 C py 15 -0.317300 2 C s - 43 0.305174 10 C py 51 0.300575 12 H s + 8 0.618060 1 C py 46 -0.582149 10 C px + 4 -0.466536 1 C py 42 0.444159 10 C px + 23 0.389513 5 H s 9 -0.378230 1 C pz + 47 -0.341692 10 C py 15 -0.317345 2 C s + 43 0.305166 10 C py 51 0.300585 12 H s + + Vector 30 Occ=0.000000D+00 E= 6.821678D-01 + MO Center= -2.4D-01, -3.9D-01, 2.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.871131 1 C px 3 -0.632094 1 C px + 16 0.539099 2 C px 46 -0.510833 10 C px + 32 -0.486525 6 C py 47 0.375069 10 C py + 9 -0.329763 1 C pz 43 -0.317861 10 C py + 6 0.304710 1 C s 34 -0.300186 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.183351D-01 + MO Center= -2.9D-01, -4.4D-01, 3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.643573 1 C py 9 0.622673 1 C pz + 7 0.574686 1 C px 16 0.460013 2 C px + 14 -0.384687 2 C pz 3 -0.380477 1 C px + 19 0.376071 3 H s 33 0.377661 6 C pz + 48 0.375940 10 C pz 5 -0.361405 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293321D-01 + MO Center= 2.2D-01, 2.5D-01, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.861253 10 C py 16 -0.675485 2 C px + 9 0.535259 1 C pz 15 0.516774 2 C s + 43 -0.488762 10 C py 7 -0.470501 1 C px + 29 -0.469634 6 C pz 44 0.455278 10 C pz + 30 0.406137 6 C s 33 0.399523 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.818640D-01 + MO Center= 3.1D-01, 3.4D-01, -8.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.853367 10 C pz 47 0.786877 10 C py + 18 -0.733428 2 C pz 33 0.674483 6 C pz + 44 -0.652404 10 C pz 29 -0.541510 6 C pz + 8 -0.465970 1 C py 30 0.436783 6 C s + 16 -0.370736 2 C px 17 0.323170 2 C py + + Vector 34 Occ=0.000000D+00 E= 7.985267D-01 + MO Center= 1.3D-01, 3.7D-01, -4.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.037843 2 C pz 9 -0.859493 1 C pz + 39 0.781778 9 H s 16 0.688636 2 C px + 30 -0.637298 6 C s 38 -0.573659 9 H s + 45 0.549930 10 C s 32 0.430668 6 C py + 51 -0.422091 12 H s 7 -0.407006 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.128051D-01 + MO Center= 5.9D-01, -1.1D-02, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.640910 2 C px 48 -0.614679 10 C pz + 30 -0.600196 6 C s 47 -0.574398 10 C py + 33 0.521333 6 C pz 39 -0.506775 9 H s + 17 -0.492800 2 C py 28 -0.483507 6 C py + 29 -0.477861 6 C pz 44 0.458927 10 C pz + + Vector 36 Occ=0.000000D+00 E= 8.607423D-01 + MO Center= 3.7D-01, -4.1D-01, 3.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.046103 2 C py 18 -0.902883 2 C pz + 47 0.827637 10 C py 34 0.583303 7 H s + 7 0.559148 1 C px 13 -0.529913 2 C py + 14 0.491426 2 C pz 31 -0.441907 6 C px + 45 -0.439165 10 C s 39 -0.388137 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.676577D-01 + MO Center= 5.6D-01, -3.4D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.907768 2 C px 7 0.741278 1 C px + 12 -0.683764 2 C px 31 0.576033 6 C px + 36 -0.577810 8 H s 17 0.464793 2 C py + 48 -0.412726 10 C pz 27 -0.389218 6 C px + 33 0.384285 6 C pz 39 -0.336340 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.095648D-01 + MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.582901 2 C py 8 -1.226818 1 C py + 48 -0.710302 10 C pz 30 0.706294 6 C s + 22 0.673021 4 H s 16 -0.667556 2 C px + 45 -0.654922 10 C s 7 0.640971 1 C px + 9 -0.618355 1 C pz 39 -0.590171 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.793918D-01 + MO Center= 5.3D-01, 4.3D-01, -3.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.260392 10 C px 16 -1.123340 2 C px + 52 -0.995846 12 H s 37 -0.768848 8 H s + 6 -0.724749 1 C s 32 0.666390 6 C py + 39 0.665577 9 H s 18 0.575501 2 C pz + 31 0.569868 6 C px 42 -0.555926 10 C px + + Vector 40 Occ=0.000000D+00 E= 1.003374D+00 + MO Center= -6.9D-01, -4.8D-01, -1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.117387 1 C pz 8 1.068321 1 C py + 24 1.004937 5 H s 17 -0.824428 2 C py + 20 -0.790508 3 H s 45 0.777217 10 C s + 7 -0.699377 1 C px 46 0.666815 10 C px + 5 0.604063 1 C pz 18 0.576743 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.026490D+00 + MO Center= -9.9D-02, 5.4D-01, 6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.064881 11 H s 46 0.951976 10 C px + 32 0.876477 6 C py 16 -0.862655 2 C px + 49 -0.717682 11 H s 35 0.646697 7 H s + 18 -0.595291 2 C pz 6 -0.577804 1 C s + 52 -0.571399 12 H s 30 0.493538 6 C s + + Vector 42 Occ=0.000000D+00 E= 1.065307D+00 + MO Center= 2.7D-01, -2.0D-01, 2.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.128621 8 H s 32 1.037142 6 C py + 35 0.985506 7 H s 46 -0.879343 10 C px + 22 0.862300 4 H s 31 0.812661 6 C px + 50 -0.767446 11 H s 52 0.745153 12 H s + 8 -0.679200 1 C py 20 -0.563479 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.079712D+00 + MO Center= -5.5D-01, -5.1D-01, -8.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.053597 3 H s 22 -0.830822 4 H s + 37 -0.765075 8 H s 35 0.668574 7 H s + 19 -0.662988 3 H s 21 0.656364 4 H s + 32 0.575477 6 C py 9 0.523955 1 C pz + 33 -0.523823 6 C pz 39 -0.515447 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.092011D+00 + MO Center= -8.0D-01, -7.2D-01, 2.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.910658 5 H s 24 -0.776034 5 H s + 46 0.747236 10 C px 31 -0.492307 6 C px + 21 -0.489277 4 H s 32 -0.484479 6 C py + 19 -0.411987 3 H s 20 0.412928 3 H s + 22 0.381677 4 H s 51 -0.354268 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.138238D+00 + MO Center= -4.7D-01, 3.8D-01, -1.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.289856 2 C py 47 1.186481 10 C py + 52 -0.868596 12 H s 50 -0.831034 11 H s + 24 0.739505 5 H s 49 0.665255 11 H s + 16 -0.606064 2 C px 30 0.574575 6 C s + 46 0.534317 10 C px 22 0.513554 4 H s + + Vector 46 Occ=0.000000D+00 E= 1.140254D+00 + MO Center= 4.5D-01, -3.1D-01, 2.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.977262 6 C px 35 -0.980200 7 H s + 24 0.810824 5 H s 37 -0.704851 8 H s + 47 -0.699593 10 C py 32 -0.660838 6 C py + 17 -0.629545 2 C py 51 -0.616244 12 H s + 33 0.596280 6 C pz 16 0.586498 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.220160D+00 + MO Center= 2.4D-01, 3.4D-01, -2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.081921 2 C px 30 -1.896996 6 C s + 45 1.174164 10 C s 31 1.155935 6 C px + 46 -1.158329 10 C px 17 -1.109878 2 C py + 15 0.867948 2 C s 6 0.856653 1 C s + 18 0.816745 2 C pz 12 -0.661998 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.460835D+00 + MO Center= 4.0D-01, -4.4D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.621926 6 C s 16 -1.723041 2 C px + 26 -1.232757 6 C s 11 -0.821055 2 C s + 45 0.813534 10 C s 37 -0.742206 8 H s + 2 -0.675327 1 C s 7 -0.642194 1 C px + 32 0.612080 6 C py 15 0.552081 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.495168D+00 + MO Center= 7.4D-01, -5.1D-01, 2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.474873 2 C py 45 -2.434822 10 C s + 32 -1.950847 6 C py 16 1.769608 2 C px + 6 1.685575 1 C s 18 -1.562413 2 C pz + 31 -1.422323 6 C px 30 1.123515 6 C s + 33 1.039730 6 C pz 35 -0.899877 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.761219D+00 + MO Center= 1.9D-01, 3.6D-01, -1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.137654 10 C s 6 2.350901 1 C s + 41 -1.533755 10 C s 30 -1.498508 6 C s + 15 -1.349807 2 C s 2 -0.970872 1 C s + 16 0.930062 2 C px 26 0.783366 6 C s + 47 -0.618849 10 C py 52 -0.614722 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.829482D+00 + MO Center= 4.3D-01, -7.5D-02, 1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.654392 2 C s 30 -3.656939 6 C s + 45 -2.554759 10 C s 16 1.879521 2 C px + 11 -1.578196 2 C s 6 1.174086 1 C s + 26 1.014172 6 C s 32 -0.906476 6 C py + 31 0.780979 6 C px 41 0.721349 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.041089D+00 + MO Center= -6.6D-01, -2.9D-01, -8.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.689103 1 C s 15 -2.439986 2 C s + 45 -2.083674 10 C s 17 1.666586 2 C py + 2 -1.654514 1 C s 16 1.378659 2 C px + 41 0.973886 10 C s 11 0.956429 2 C s + 7 0.899685 1 C px 30 0.874921 6 C s center of mass -------------- - x = 0.13135072 y = -0.18511842 z = 0.07011892 + x = 0.13135822 y = -0.18512568 z = 0.07011978 moments of inertia (a.u.) ------------------ - 198.278553961362 -21.675334123439 -15.131202500844 - -21.675334123439 231.648044467595 60.792513515410 - -15.131202500844 60.792513515410 344.398349185321 + 198.278190361215 -21.675104642110 -15.131404143182 + -21.675104642110 231.649150732274 60.793467715421 + -15.131404143182 60.793467715421 344.396992198205 Multipole analysis of the density --------------------------------- @@ -6378,19 +9236,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.251960 -1.777814 -1.777814 3.303669 - 1 0 1 0 0.144672 3.006764 3.006764 -5.868856 - 1 0 0 1 -0.050477 -0.910878 -0.910878 1.771280 + 1 1 0 0 -0.251926 -1.777893 -1.777893 3.303860 + 1 0 1 0 0.144625 3.006833 3.006833 -5.869041 + 1 0 0 1 -0.050449 -0.910875 -0.910875 1.771302 - 2 2 0 0 -19.542191 -71.216711 -71.216711 122.891232 - 2 1 1 0 0.665574 -6.913726 -6.913726 14.493026 - 2 1 0 1 -0.261551 -4.590377 -4.590377 8.919202 - 2 0 2 0 -19.441147 -60.624992 -60.624992 101.808837 - 2 0 1 1 -0.040865 18.996575 18.996575 -38.034016 - 2 0 0 2 -20.881233 -26.296611 -26.296611 31.711989 + 2 2 0 0 -19.541993 -71.216669 -71.216669 122.891344 + 2 1 1 0 0.665470 -6.913664 -6.913664 14.492798 + 2 1 0 1 -0.261516 -4.590391 -4.590391 8.919266 + 2 0 2 0 -19.441114 -60.624686 -60.624686 101.808258 + 2 0 1 1 -0.040815 18.996813 18.996813 -38.034441 + 2 0 0 2 -20.881256 -26.296814 -26.296814 31.712372 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -6411,43 +9330,69 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.284349 -1.505991 0.315317 -0.004615 -0.005351 -0.006152 - 2 C 0.255560 -0.192974 0.137818 -0.013021 0.041318 -0.069224 - 3 H -2.895286 -2.133658 -1.526982 0.004015 0.003097 0.012278 - 4 H -3.720832 -0.237759 1.037703 0.006303 -0.006471 -0.003053 - 5 H -2.202182 -3.135862 1.545499 -0.002642 0.006603 -0.004445 - 6 C 2.387743 -1.321886 0.885992 -0.003844 -0.004281 -0.017228 - 7 H 2.389067 -2.952300 2.092307 0.000630 0.015191 0.006443 - 8 H 4.182263 -0.335383 0.747683 -0.000847 -0.000427 -0.000136 - 9 H 0.383001 0.686820 -2.937226 0.021622 -0.081275 -0.010391 - 10 C 0.318740 2.271078 -0.978656 -0.022185 0.030471 0.077107 - 11 H -1.083772 3.596441 -0.306583 0.015100 0.000114 0.019603 - 12 H 2.185250 3.141488 -1.043955 -0.000516 0.001011 -0.004803 + 1 C -2.284347 -1.505984 0.315316 -0.004614 -0.005346 -0.006155 + 2 C 0.255595 -0.193007 0.137855 -0.012986 0.041285 -0.069201 + 3 H -2.895288 -2.133663 -1.526989 0.004013 0.003095 0.012275 + 4 H -3.720845 -0.237747 1.037697 0.006298 -0.006469 -0.003052 + 5 H -2.202185 -3.135855 1.545506 -0.002640 0.006602 -0.004444 + 6 C 2.387743 -1.321879 0.886004 -0.003865 -0.004269 -0.017234 + 7 H 2.389069 -2.952301 2.092281 0.000628 0.015195 0.006439 + 8 H 4.182251 -0.335386 0.747666 -0.000851 -0.000429 -0.000137 + 9 H 0.383011 0.686830 -2.937200 0.021623 -0.081274 -0.010389 + 10 C 0.318741 2.271059 -0.978698 -0.022180 0.030471 0.077088 + 11 H -1.083789 3.596449 -0.306581 0.015090 0.000127 0.019608 + 12 H 2.185245 3.141497 -1.043939 -0.000516 0.001012 -0.004800 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.29373169977754 - neb: sum0,sum0_old= 4.2782385720029764E-002 4.3646708023185148E-002 1 T 1.0000000000000002E-002 + neb: final energy -156.29374159645499 + neb: sum0a,sum0b,sum0,sum0_old= 4.3653825952145148E-002 4.2755505511203523E-002 4.2755505511203523E-002 4.3653825952145148E-002 1 T 1.0000000000000002E-002 + neb: imax,Gmax= 114 6.6463545728637052E-002 neb: Path Energy # 2 - ---------------------------- - neb: 1 -156.37324321641793 - neb: 2 -156.29398005736843 - neb: 3 -156.17191757104496 - neb: 4 -156.29373169977754 - neb: 5 -156.37324274043999 + neb: ---------------------------- + neb: 1 -156.37324303475660 + neb: 2 -156.29399306314377 + neb: 3 -156.17192380487995 + neb: 4 -156.29374159645499 + neb: 5 -156.37324255931964 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: * + neb: * + neb: + neb: + neb: + neb: + neb: + neb: + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.300E+01 0.500E+01 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321641793 +energy= -156.373243 C -1.300280 -0.634751 0.116911 C 0.005174 0.129343 0.001902 H -1.454897 -1.265552 -0.768832 @@ -6461,49 +9406,49 @@ C 0.058497 1.462640 0.021371 H -0.837380 2.067801 0.121336 H 0.999949 1.996997 -0.061952 12 - energy= -156.29398005736843 -C -1.269668 -0.688917 0.133722 -C 0.047865 0.053110 0.026093 -H -1.480723 -1.220017 -0.782092 -H -2.091422 -0.012900 0.326562 -H -1.241649 -1.419984 0.933207 -C 1.251495 -0.721809 0.063733 -H 1.319908 -1.454475 0.855496 -H 2.170947 -0.140512 -0.010910 -H 0.850173 -0.790406 -1.204466 -C 0.095211 1.376101 -0.158094 -H -0.749292 2.012870 0.026364 -H 1.052283 1.885091 -0.226064 +energy= -156.293993 +C -1.269665 -0.688921 0.133718 +C 0.047855 0.053148 0.026095 +H -1.480725 -1.220017 -0.782093 +H -2.091420 -0.012902 0.326569 +H -1.241647 -1.419995 0.933210 +C 1.251484 -0.721814 0.063695 +H 1.319907 -1.454486 0.855510 +H 2.170952 -0.140510 -0.010897 +H 0.850177 -0.790394 -1.204447 +C 0.095213 1.376098 -0.158084 +H -0.749286 2.012863 0.026349 +H 1.052281 1.885082 -0.226072 12 - energy= -156.17191757104496 -C -1.239391 -0.743004 0.150308 -C 0.091764 -0.024923 0.047679 -H -1.506472 -1.174572 -0.795052 -H -2.030222 -0.069291 0.437875 -H -1.203460 -1.539745 0.875583 -C 1.258258 -0.711175 0.266962 -H 1.292084 -1.508540 0.981564 -H 2.192103 -0.158995 0.192380 -H 0.525899 -0.213614 -1.378866 -C 0.131770 1.290055 -0.337787 -H -0.661565 1.958172 -0.067828 -H 1.104359 1.773784 -0.389265 +energy= -156.171924 +C -1.239395 -0.743008 0.150304 +C 0.091768 -0.024926 0.047658 +H -1.506471 -1.174572 -0.795052 +H -2.030223 -0.069285 0.437877 +H -1.203456 -1.539747 0.875587 +C 1.258267 -0.711175 0.266956 +H 1.292081 -1.508548 0.981565 +H 2.192101 -0.158994 0.192380 +H 0.525893 -0.213608 -1.378837 +C 0.131777 1.290060 -0.337792 +H -0.661573 1.958173 -0.067830 +H 1.104359 1.773782 -0.389263 12 - energy= -156.29373169977754 -C -1.208825 -0.796936 0.166859 -C 0.135236 -0.102117 0.072930 -H -1.532119 -1.129083 -0.808044 -H -1.968979 -0.125817 0.549128 -H -1.165344 -1.659426 0.817843 -C 1.263539 -0.699512 0.468847 -H 1.264239 -1.562289 1.107201 -H 2.213157 -0.177477 0.395657 -H 0.202675 0.363450 -1.554312 -C 0.168670 1.201802 -0.517882 -H -0.573507 1.903154 -0.162237 -H 1.156384 1.662403 -0.552437 +energy= -156.293742 +C -1.208824 -0.796932 0.166858 +C 0.135255 -0.102135 0.072950 +H -1.532120 -1.129085 -0.808047 +H -1.968986 -0.125810 0.549126 +H -1.165346 -1.659423 0.817846 +C 1.263538 -0.699508 0.468853 +H 1.264240 -1.562290 1.107187 +H 2.213151 -0.177478 0.395648 +H 0.202681 0.363454 -1.554299 +C 0.168671 1.201792 -0.517905 +H -0.573516 1.903158 -0.162235 +H 1.156382 1.662408 -0.552428 12 - energy= -156.37324274043999 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -6517,14 +9462,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 114 6.6491409142987318E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 5 nbeads = 5 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E-01 trust = 0.100E+00 kbeads = 0.100E-02 @@ -6532,17 +9477,20 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 2 -156.283223 -156.293980 -156.373243 -156.171918 0.66491 0.01149 0.00033 0.00789 544.6 - ok +@neb 2 -156.283230 -156.293993 -156.373243 -156.171924 0.06646 0.01541 0.00046 0.00080 8.3 + - neb: iteration # 3 3 + it,converged= 2 F + neb: iteration # 3 neb: using fixed point - neb: ||,= 0.16919257033102802 0.15981917931880124 - neb: running internal beads + neb: ||,= 0.16651854612403355 0.15733155915673197 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -6552,6 +9500,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -6568,9 +9526,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -6599,7 +9557,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -6611,315 +9569,572 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 37.2 - Time prior to 1st pass: 37.2 + Time after variat. SCF: 8.5 + Time prior to 1st pass: 8.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216105 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152472 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2944970011 -2.77D+02 8.77D-05 1.33D-05 38.0 - d= 0,ls=0.0,diis 2 -156.2944997731 -2.77D-06 1.69D-05 2.70D-07 38.3 - d= 0,ls=0.0,diis 3 -156.2944997700 3.10D-09 1.02D-05 3.95D-07 38.6 - d= 0,ls=0.0,diis 4 -156.2944998174 -4.73D-08 3.43D-06 2.33D-08 38.9 - d= 0,ls=0.0,diis 5 -156.2944998205 -3.16D-09 7.91D-07 2.88D-09 39.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2944998209 -3.58D-10 2.18D-07 7.45D-11 39.4 - d= 0,ls=0.0,diis 7 -156.2944998209 -1.25D-11 1.08D-07 6.84D-12 39.7 + d= 0,ls=0.0,diis 1 -156.2945012713 -2.77D+02 8.63D-05 1.29D-05 8.6 + d= 0,ls=0.0,diis 2 -156.2945039563 -2.68D-06 1.70D-05 2.71D-07 8.6 + d= 0,ls=0.0,diis 3 -156.2945039500 6.25D-09 1.03D-05 4.15D-07 8.7 + d= 0,ls=0.0,diis 4 -156.2945040001 -5.01D-08 3.35D-06 2.17D-08 8.7 - Total DFT energy = -156.294499820884 - One electron energy = -448.270175899579 - Coulomb energy = 195.389171464046 - Exchange-Corr. energy = -24.592978759140 - Nuclear repulsion energy = 121.179483373789 + Total DFT energy = -156.294504000105 + One electron energy = -448.270297185974 + Coulomb energy = 195.389131941508 + Exchange-Corr. energy = -24.592978171443 + Nuclear repulsion energy = 121.179639415805 - Numeric. integr. density = 31.999977391912 + Numeric. integr. density = 31.999977404263 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008401D+01 + Vector 1 Occ=2.000000D+00 E=-1.013179D+01 + MO Center= 1.2D+00, -7.0D-01, 6.2D-02, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.972899 6 C s 10 -0.160526 2 C s + 26 0.109753 6 C s 30 -0.090370 6 C s + 15 0.032162 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013001D+01 + MO Center= 7.9D-02, 3.3D-02, 2.8D-02, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.972775 2 C s 25 0.160632 6 C s + 11 0.110007 2 C s 15 -0.094887 2 C s + 45 0.031843 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011162D+01 + MO Center= -1.3D+00, -6.9D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986043 1 C s 2 0.112751 1 C s + 6 -0.096009 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008400D+01 MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985432 10 C s + 40 0.985432 10 C s 41 0.106855 10 C s + 45 -0.081600 10 C s - Vector 5 Occ=2.000000D+00 E=-8.249930D-01 + Vector 5 Occ=2.000000D+00 E=-8.249968D-01 MO Center= 1.9D-01, -9.6D-02, -1.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363385 2 C s 30 0.260304 6 C s - 6 0.192831 1 C s 11 0.169005 2 C s - 10 -0.167116 2 C s 45 0.155234 10 C s + 15 0.363385 2 C s 30 0.260309 6 C s + 6 0.192820 1 C s 11 0.169006 2 C s + 10 -0.167116 2 C s 45 0.155235 10 C s + 25 -0.116217 6 C s 26 0.115787 6 C s + 41 0.096957 10 C s 2 0.089378 1 C s - Vector 6 Occ=2.000000D+00 E=-6.996320D-01 + Vector 6 Occ=2.000000D+00 E=-6.996318D-01 MO Center= -5.0D-01, -5.9D-01, 9.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.540533 1 C s 30 -0.353458 6 C s - 1 -0.177370 1 C s 2 0.167653 1 C s - 12 -0.159701 2 C px + 1 -0.177370 1 C s 2 0.167654 1 C s + 12 -0.159702 2 C px 25 0.117790 6 C s + 26 -0.112734 6 C s 21 0.107132 4 H s + 19 0.103923 3 H s 23 0.100731 5 H s - Vector 7 Occ=2.000000D+00 E=-6.716726D-01 + Vector 7 Occ=2.000000D+00 E=-6.716761D-01 MO Center= 2.3D-01, 4.9D-01, -1.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.422394 10 C s 30 -0.331621 6 C s - 13 0.208999 2 C py 41 0.179569 10 C s - 40 -0.172387 10 C s 6 -0.165392 1 C s + 45 0.422393 10 C s 30 -0.331619 6 C s + 13 0.209003 2 C py 41 0.179570 10 C s + 40 -0.172389 10 C s 6 -0.165392 1 C s + 25 0.109223 6 C s 26 -0.107062 6 C s + 15 0.104965 2 C s 49 0.104574 11 H s - Vector 8 Occ=2.000000D+00 E=-5.248034D-01 + Vector 8 Occ=2.000000D+00 E=-5.248044D-01 MO Center= 3.9D-01, 4.2D-02, 8.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.456137 2 C s 30 -0.271725 6 C s - 45 -0.251709 10 C s 27 -0.189987 6 C px - 6 -0.173051 1 C s 43 -0.160699 10 C py + 15 0.456135 2 C s 30 -0.271739 6 C s + 45 -0.251696 10 C s 27 -0.189991 6 C px + 6 -0.173056 1 C s 43 -0.160699 10 C py + 3 0.141417 1 C px 34 -0.119774 7 H s + 36 -0.120186 8 H s 10 -0.119090 2 C s - Vector 9 Occ=2.000000D+00 E=-4.693606D-01 + Vector 9 Occ=2.000000D+00 E=-4.693613D-01 MO Center= 3.0D-01, -3.9D-01, 4.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.207039 6 C pz 34 0.172209 7 H s - 28 -0.162804 6 C py 12 -0.158957 2 C px - 33 0.156545 6 C pz + 29 0.207045 6 C pz 34 0.172200 7 H s + 28 -0.162776 6 C py 12 -0.158956 2 C px + 33 0.156551 6 C pz 42 -0.148370 10 C px + 3 0.127665 1 C px 16 -0.123569 2 C px + 35 0.122760 7 H s 4 0.118578 1 C py - Vector 10 Occ=2.000000D+00 E=-4.505551D-01 + Vector 10 Occ=2.000000D+00 E=-4.505562D-01 MO Center= 1.1D-01, 3.1D-01, 1.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.240389 10 C py 13 0.224186 2 C py - 27 0.203965 6 C px 45 -0.188305 10 C s - 17 0.166819 2 C py 4 0.156056 1 C py + 43 -0.240405 10 C py 13 0.224201 2 C py + 27 0.203965 6 C px 45 -0.188311 10 C s + 17 0.166832 2 C py 4 0.156016 1 C py + 36 0.140732 8 H s 31 0.132766 6 C px + 3 -0.129684 1 C px 21 0.128333 4 H s - Vector 11 Occ=2.000000D+00 E=-4.307022D-01 + Vector 11 Occ=2.000000D+00 E=-4.307049D-01 MO Center= -4.0D-01, -1.6D-01, 3.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.245461 1 C pz 9 0.181860 1 C pz - 42 0.179645 10 C px 23 0.169103 5 H s + 5 0.245432 1 C pz 9 0.181838 1 C pz + 42 0.179672 10 C px 23 0.169098 5 H s + 12 0.143802 2 C px 24 0.144486 5 H s + 49 -0.125500 11 H s 14 0.121839 2 C pz + 39 -0.120314 9 H s 46 0.118213 10 C px - Vector 12 Occ=2.000000D+00 E=-3.940065D-01 + Vector 12 Occ=2.000000D+00 E=-3.940094D-01 MO Center= -4.1D-01, -3.4D-01, -8.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.246016 1 C pz 9 0.195765 1 C pz - 19 -0.192161 3 H s 29 -0.186810 6 C pz - 20 -0.174122 3 H s 33 -0.167345 6 C pz + 5 0.246043 1 C pz 9 0.195785 1 C pz + 19 -0.192174 3 H s 29 -0.186807 6 C pz + 20 -0.174131 3 H s 33 -0.167344 6 C pz + 43 0.148161 10 C py 4 0.127715 1 C py + 34 -0.125573 7 H s 42 -0.124773 10 C px - Vector 13 Occ=2.000000D+00 E=-3.724279D-01 + Vector 13 Occ=2.000000D+00 E=-3.724253D-01 MO Center= -5.0D-01, -2.9D-01, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.228180 1 C py 21 0.212818 4 H s - 3 -0.203440 1 C px 22 0.200829 4 H s - 27 -0.199919 6 C px 8 0.184943 1 C py - 7 -0.166071 1 C px + 4 0.228198 1 C py 21 0.212813 4 H s + 3 -0.203417 1 C px 22 0.200825 4 H s + 27 -0.199895 6 C px 8 0.184959 1 C py + 7 -0.166055 1 C px 23 -0.145445 5 H s + 36 -0.143204 8 H s 37 -0.141954 8 H s - Vector 14 Occ=2.000000D+00 E=-3.465315D-01 + Vector 14 Occ=2.000000D+00 E=-3.465335D-01 MO Center= 9.7D-02, 1.6D-01, 1.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.215529 1 C px 12 -0.196268 2 C px - 52 0.189287 12 H s 42 0.183013 10 C px - 4 0.175632 1 C py 13 -0.175117 2 C py - 7 0.164301 1 C px 51 0.163577 12 H s - 37 0.158866 8 H s + 3 0.215546 1 C px 12 -0.196280 2 C px + 52 0.189271 12 H s 42 0.182995 10 C px + 4 0.175617 1 C py 13 -0.175115 2 C py + 7 0.164312 1 C px 51 0.163564 12 H s + 37 0.158883 8 H s 46 0.149777 10 C px - Vector 15 Occ=2.000000D+00 E=-3.308728D-01 + Vector 15 Occ=2.000000D+00 E=-3.308735D-01 MO Center= 4.0D-01, -1.0D-01, -8.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.272578 6 C py 32 0.211178 6 C py - 39 -0.196923 9 H s 12 0.169283 2 C px - 14 0.151789 2 C pz + 28 0.272589 6 C py 32 0.211190 6 C py + 39 -0.196917 9 H s 12 0.169288 2 C px + 14 0.151781 2 C pz 50 0.145474 11 H s + 35 -0.136379 7 H s 42 -0.134069 10 C px + 49 0.131362 11 H s 18 0.129994 2 C pz - Vector 16 Occ=2.000000D+00 E=-2.100136D-01 + Vector 16 Occ=2.000000D+00 E=-2.100185D-01 MO Center= 2.5D-01, 5.1D-01, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.389282 10 C pz 44 0.345165 10 C pz - 18 0.293519 2 C pz 14 0.250287 2 C pz - 39 0.232857 9 H s 33 -0.170679 6 C pz + 48 0.389276 10 C pz 44 0.345163 10 C pz + 18 0.293527 2 C pz 14 0.250297 2 C pz + 39 0.232841 9 H s 33 -0.170674 6 C pz + 29 -0.148334 6 C pz 32 -0.126242 6 C py + 38 0.119693 9 H s 28 -0.117327 6 C py - Vector 17 Occ=0.000000D+00 E= 4.205815D-02 - MO Center= 2.9D-02, 3.7D-01, -2.6D-01, r^2= 2.8D+00 + Vector 17 Occ=0.000000D+00 E= 4.206116D-02 + MO Center= 2.9D-02, 3.7D-01, -2.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.666119 2 C pz 48 -0.594980 10 C pz - 39 0.517719 9 H s 20 0.417702 3 H s - 14 0.379211 2 C pz 44 -0.295802 10 C pz - 35 -0.160604 7 H s 45 0.157339 10 C s + 18 0.666190 2 C pz 48 -0.595063 10 C pz + 39 0.517245 9 H s 20 0.417619 3 H s + 14 0.379244 2 C pz 44 -0.295849 10 C pz + 35 -0.160806 7 H s 45 0.157412 10 C s + 9 0.142854 1 C pz 24 -0.140125 5 H s - Vector 18 Occ=0.000000D+00 E= 5.300754D-02 - MO Center= 8.7D-01, -7.6D-01, -5.6D-01, r^2= 2.6D+00 + Vector 18 Occ=0.000000D+00 E= 5.300932D-02 + MO Center= 8.7D-01, -7.6D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.040659 9 H s 30 -0.892207 6 C s - 33 0.535082 6 C pz 35 0.432953 7 H s - 32 0.392306 6 C py 6 -0.299307 1 C s - 24 0.250373 5 H s 29 0.238786 6 C pz - 45 -0.239869 10 C s 20 0.191472 3 H s + 39 1.040923 9 H s 30 -0.892268 6 C s + 33 0.535075 6 C pz 35 0.432948 7 H s + 32 0.392323 6 C py 6 -0.299391 1 C s + 24 0.250317 5 H s 29 0.238769 6 C pz + 45 -0.239791 10 C s 20 0.191703 3 H s - Vector 19 Occ=0.000000D+00 E= 1.350678D-01 + Vector 19 Occ=0.000000D+00 E= 1.350685D-01 MO Center= 1.0D-01, 1.0D-01, 9.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.311582 1 C s 37 -1.016341 8 H s - 22 -0.922392 4 H s 30 0.673467 6 C s - 52 -0.665185 12 H s 45 0.573165 10 C s - 31 0.564881 6 C px 24 -0.536566 5 H s - 47 0.518375 10 C py 50 -0.451224 11 H s + 6 1.311540 1 C s 37 -1.016415 8 H s + 22 -0.922399 4 H s 30 0.673452 6 C s + 52 -0.665184 12 H s 45 0.573137 10 C s + 31 0.564909 6 C px 24 -0.536516 5 H s + 47 0.518364 10 C py 50 -0.451188 11 H s - Vector 20 Occ=0.000000D+00 E= 1.683484D-01 + Vector 20 Occ=0.000000D+00 E= 1.683454D-01 MO Center= 4.2D-01, -6.7D-01, 3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.079882 7 H s 24 0.901193 5 H s - 37 -0.854269 8 H s 33 -0.752672 6 C pz - 8 0.638688 1 C py 32 0.583842 6 C py - 6 -0.573103 1 C s 20 0.455646 3 H s - 39 -0.428322 9 H s 50 0.427128 11 H s + 35 1.080058 7 H s 24 0.901323 5 H s + 37 -0.854084 8 H s 33 -0.752835 6 C pz + 8 0.638716 1 C py 32 0.583860 6 C py + 6 -0.573046 1 C s 20 0.455500 3 H s + 39 -0.428462 9 H s 50 0.426959 11 H s - Vector 21 Occ=0.000000D+00 E= 1.724950D-01 + Vector 21 Occ=0.000000D+00 E= 1.724953D-01 MO Center= -8.5D-01, 1.9D-01, 2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.024090 5 H s 22 0.976307 4 H s - 50 0.908253 11 H s 7 0.736802 1 C px - 46 0.685306 10 C px 52 -0.683391 12 H s - 8 -0.589785 1 C py 6 0.420643 1 C s - 31 0.302458 6 C px 9 0.277698 1 C pz + 24 -1.023916 5 H s 22 0.976289 4 H s + 50 0.908334 11 H s 7 0.736885 1 C px + 46 0.685362 10 C px 52 -0.683464 12 H s + 8 -0.589651 1 C py 6 0.420615 1 C s + 31 0.302511 6 C px 9 0.277629 1 C pz - Vector 22 Occ=0.000000D+00 E= 1.845267D-01 - MO Center= 1.4D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 + Vector 22 Occ=0.000000D+00 E= 1.845219D-01 + MO Center= 1.5D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.684678 1 C s 30 -1.226736 6 C s - 35 1.222104 7 H s 20 -0.997151 3 H s - 22 -0.656076 4 H s 37 0.616248 8 H s - 33 -0.605900 6 C pz 24 -0.537150 5 H s - 45 -0.339475 10 C s 31 -0.334325 6 C px + 6 1.684635 1 C s 30 -1.226849 6 C s + 35 1.222020 7 H s 20 -0.997062 3 H s + 22 -0.656078 4 H s 37 0.616475 8 H s + 33 -0.605879 6 C pz 24 -0.537350 5 H s + 45 -0.339233 10 C s 31 -0.334384 6 C px - Vector 23 Occ=0.000000D+00 E= 2.029418D-01 + Vector 23 Occ=0.000000D+00 E= 2.029438D-01 MO Center= 5.5D-01, 1.1D+00, 1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.820588 10 C s 30 -1.258515 6 C s - 52 -1.200578 12 H s 50 -1.042148 11 H s - 37 0.761512 8 H s 6 -0.597369 1 C s - 35 0.555935 7 H s 17 -0.521406 2 C py - 47 0.453730 10 C py 15 0.396368 2 C s + 45 1.820532 10 C s 30 -1.258421 6 C s + 52 -1.200581 12 H s 50 -1.042153 11 H s + 37 0.761452 8 H s 6 -0.597614 1 C s + 35 0.555782 7 H s 17 -0.521453 2 C py + 47 0.453799 10 C py 15 0.396660 2 C s - Vector 24 Occ=0.000000D+00 E= 2.107092D-01 + Vector 24 Occ=0.000000D+00 E= 2.107113D-01 MO Center= -1.1D+00, -8.3D-01, -1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.496038 3 H s 9 1.272873 1 C pz - 24 -0.904250 5 H s 22 -0.750140 4 H s - 15 0.638275 2 C s 45 -0.569552 10 C s - 30 -0.476941 6 C s 18 -0.374160 2 C pz - 5 0.330371 1 C pz 35 0.306178 7 H s + 20 1.496071 3 H s 9 1.272881 1 C pz + 24 -0.904239 5 H s 22 -0.750080 4 H s + 15 0.638241 2 C s 45 -0.570038 10 C s + 30 -0.476466 6 C s 18 -0.374184 2 C pz + 5 0.330371 1 C pz 35 0.305969 7 H s - Vector 25 Occ=0.000000D+00 E= 2.425634D-01 + Vector 25 Occ=0.000000D+00 E= 2.425615D-01 MO Center= -4.4D-02, 2.6D-01, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.971694 4 H s 50 -0.924673 11 H s - 37 -0.900412 8 H s 35 0.871912 7 H s - 8 -0.864690 1 C py 52 0.791253 12 H s - 32 0.774166 6 C py 46 -0.721243 10 C px - 24 -0.686834 5 H s 6 -0.578364 1 C s + 22 0.971771 4 H s 50 -0.924744 11 H s + 37 -0.900359 8 H s 35 0.871685 7 H s + 8 -0.864750 1 C py 52 0.791260 12 H s + 32 0.774087 6 C py 46 -0.721254 10 C px + 24 -0.686759 5 H s 6 -0.578521 1 C s - Vector 26 Occ=0.000000D+00 E= 2.650970D-01 + Vector 26 Occ=0.000000D+00 E= 2.650975D-01 MO Center= -3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.927503 2 C s 7 -1.147384 1 C px - 6 -1.137835 1 C s 31 0.982448 6 C px - 30 -0.955318 6 C s 45 -0.775864 10 C s - 17 -0.634828 2 C py 50 0.633978 11 H s - 8 -0.494704 1 C py 46 0.444373 10 C px + 15 2.927494 2 C s 7 -1.147354 1 C px + 6 -1.137769 1 C s 31 0.982467 6 C px + 30 -0.955362 6 C s 45 -0.775907 10 C s + 17 -0.634849 2 C py 50 0.634044 11 H s + 8 -0.494712 1 C py 46 0.444380 10 C px - Vector 27 Occ=0.000000D+00 E= 3.597228D-01 - MO Center= 4.3D-01, 4.7D-03, -7.4D-03, r^2= 4.7D+00 + Vector 27 Occ=0.000000D+00 E= 3.597218D-01 + MO Center= 4.3D-01, 4.8D-03, -7.4D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.580946 2 C px 30 -1.807962 6 C s - 46 -1.385655 10 C px 31 1.278348 6 C px - 15 1.241733 2 C s 32 -1.235415 6 C py - 6 1.068661 1 C s 52 1.019188 12 H s - 50 -1.007875 11 H s 7 0.900707 1 C px + 16 2.580912 2 C px 30 -1.807919 6 C s + 46 -1.385726 10 C px 31 1.278301 6 C px + 15 1.241629 2 C s 32 -1.235356 6 C py + 6 1.068664 1 C s 52 1.019269 12 H s + 50 -1.007960 11 H s 7 0.900711 1 C px - Vector 28 Occ=0.000000D+00 E= 4.390201D-01 + Vector 28 Occ=0.000000D+00 E= 4.390220D-01 MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.131757 2 C py 45 -2.796941 10 C s - 47 2.794260 10 C py 15 2.024597 2 C s - 31 -1.170211 6 C px 37 0.770146 8 H s - 7 0.760673 1 C px 30 0.686241 6 C s - 22 0.625788 4 H s 8 -0.556188 1 C py + 17 3.131794 2 C py 45 -2.797005 10 C s + 47 2.794326 10 C py 15 2.024706 2 C s + 31 -1.170171 6 C px 37 0.770103 8 H s + 7 0.760687 1 C px 30 0.686218 6 C s + 22 0.625769 4 H s 8 -0.556172 1 C py - Vector 29 Occ=0.000000D+00 E= 6.438221D-01 + Vector 29 Occ=0.000000D+00 E= 6.438246D-01 MO Center= -1.3D-01, -6.4D-01, 8.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.624310 6 C px 7 -0.540519 1 C px - 27 -0.496284 6 C px 8 0.486721 1 C py - 3 0.438914 1 C px 21 -0.388518 4 H s - 15 0.320153 2 C s 4 -0.311145 1 C py - 36 -0.301440 8 H s 43 0.289588 10 C py + 31 0.624318 6 C px 7 -0.540430 1 C px + 27 -0.496300 6 C px 8 0.486756 1 C py + 3 0.438893 1 C px 21 -0.388514 4 H s + 15 0.320181 2 C s 4 -0.311164 1 C py + 36 -0.301436 8 H s 43 0.289580 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.821308D-01 + MO Center= -3.9D-01, -1.5D-01, -4.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.657210 1 C px 32 -0.611008 6 C py + 46 -0.548944 10 C px 8 0.506374 1 C py + 17 0.503994 2 C py 3 -0.457271 1 C px + 9 -0.445930 1 C pz 28 0.427445 6 C py + 4 -0.397053 1 C py 42 0.356169 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.185093D-01 + MO Center= -5.1D-01, -4.2D-02, 1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.681312 1 C px 9 0.677571 1 C pz + 44 -0.477294 10 C pz 8 0.453177 1 C py + 17 0.451836 2 C py 48 0.411863 10 C pz + 14 -0.403123 2 C pz 3 -0.399742 1 C px + 19 0.375312 3 H s 5 -0.370906 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293386D-01 + MO Center= 4.4D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.792586 6 C px 17 0.757426 2 C py + 9 -0.525530 1 C pz 15 -0.513943 2 C s + 32 0.513712 6 C py 28 -0.487524 6 C py + 7 0.478812 1 C px 27 0.443430 6 C px + 43 0.425951 10 C py 45 -0.408307 10 C s + + Vector 33 Occ=0.000000D+00 E= 7.817743D-01 + MO Center= 5.3D-01, -5.6D-02, 2.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.062683 6 C pz 17 -0.760985 2 C py + 29 -0.670410 6 C pz 48 0.629027 10 C pz + 44 -0.495606 10 C pz 9 -0.490930 1 C pz + 31 0.445053 6 C px 45 0.442958 10 C s + 18 -0.420073 2 C pz 5 0.282869 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.987772D-01 + MO Center= 5.1D-01, -3.4D-01, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.185776 2 C py 8 -0.785301 1 C py + 39 0.757099 9 H s 45 -0.657222 10 C s + 9 -0.588236 1 C pz 38 -0.562533 9 H s + 30 0.553363 6 C s 46 0.548841 10 C px + 18 0.543287 2 C pz 36 -0.419983 8 H s + + Vector 35 Occ=0.000000D+00 E= 8.130048D-01 + MO Center= 3.9D-01, 3.8D-01, 1.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.711933 6 C pz 48 0.708233 10 C pz + 44 -0.703981 10 C pz 17 0.696887 2 C py + 45 -0.578918 10 C s 39 -0.537018 9 H s + 31 -0.518318 6 C px 29 0.460360 6 C pz + 18 -0.353340 2 C pz 32 -0.303891 6 C py + + Vector 36 Occ=0.000000D+00 E= 8.607555D-01 + MO Center= -1.3D-01, 4.7D-01, 5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.127094 2 C px 31 0.768611 6 C px + 17 -0.707246 2 C py 49 0.583033 11 H s + 12 -0.557781 2 C px 7 0.517308 1 C px + 47 -0.498037 10 C py 30 -0.436173 6 C s + 8 0.418706 1 C py 13 0.408678 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.676720D-01 + MO Center= 3.9D-02, 5.9D-01, 1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.927698 2 C px 47 0.709184 10 C py + 7 0.662727 1 C px 51 -0.578614 12 H s + 12 -0.488809 2 C px 13 -0.460104 2 C py + 8 0.444098 1 C py 43 -0.428806 10 C py + 17 0.421116 2 C py 33 -0.346692 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.094508D-01 + MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.215429 1 C pz 18 -1.188045 2 C pz + 17 1.020110 2 C py 33 0.871075 6 C pz + 16 -0.814111 2 C px 8 -0.769148 1 C py + 45 -0.703234 10 C s 24 -0.672987 5 H s + 30 0.657656 6 C s 14 0.612286 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.797312D-01 + MO Center= 7.9D-01, -3.5D-02, -1.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.064964 6 C py 37 -1.005006 8 H s + 16 -0.963748 2 C px 46 0.898425 10 C px + 52 -0.770318 12 H s 6 -0.728972 1 C s + 18 0.673117 2 C pz 39 0.653515 9 H s + 33 -0.598098 6 C pz 35 0.561295 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.003564D+00 + MO Center= -6.6D-01, -5.6D-01, -1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.485693 1 C py 22 -1.006763 4 H s + 20 0.789964 3 H s 30 -0.768568 6 C s + 7 -0.738976 1 C px 17 -0.737212 2 C py + 4 -0.724109 1 C py 16 0.679588 2 C px + 45 0.556817 10 C s 32 -0.551924 6 C py + + Vector 41 Occ=0.000000D+00 E= 1.026324D+00 + MO Center= 4.4D-01, -4.1D-01, 3.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.064949 7 H s 46 0.797806 10 C px + 32 0.751887 6 C py 17 -0.732826 2 C py + 16 -0.717171 2 C px 34 -0.720453 7 H s + 50 0.648622 11 H s 6 -0.577648 1 C s + 37 -0.569890 8 H s 33 -0.549954 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.065049D+00 + MO Center= 9.7D-03, 2.5D-01, 5.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.385306 10 C px 52 -1.126771 12 H s + 50 0.985241 11 H s 24 0.862234 5 H s + 35 -0.770583 7 H s 37 0.740599 8 H s + 42 -0.696794 10 C px 32 -0.627773 6 C py + 20 -0.566970 3 H s 9 -0.508695 1 C pz + + Vector 43 Occ=0.000000D+00 E= 1.079691D+00 + MO Center= -6.1D-01, -3.8D-01, -1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.057476 3 H s 46 0.848547 10 C px + 24 -0.821720 5 H s 52 -0.765975 12 H s + 50 0.672518 11 H s 19 -0.668373 3 H s + 23 0.648255 5 H s 9 0.523847 1 C pz + 39 -0.521094 9 H s 5 -0.512574 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.091873D+00 + MO Center= -9.9D-01, -3.8D-01, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.906981 4 H s 22 -0.769673 4 H s + 46 -0.687823 10 C px 32 0.559301 6 C py + 23 -0.501385 5 H s 16 -0.438911 2 C px + 31 0.410956 6 C px 19 -0.402953 3 H s + 20 0.400681 3 H s 24 0.395779 5 H s + + Vector 45 Occ=0.000000D+00 E= 1.137990D+00 + MO Center= 4.4D-02, -7.0D-01, 3.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.313163 6 C px 17 -1.140445 2 C py + 37 -0.845213 8 H s 35 -0.814699 7 H s + 22 0.772264 4 H s 16 0.763666 2 C px + 34 0.668366 7 H s 7 0.635852 1 C px + 45 0.579711 10 C s 47 -0.563953 10 C py + + Vector 46 Occ=0.000000D+00 E= 1.140193D+00 + MO Center= 9.7D-02, 4.9D-01, -1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.336764 10 C py 50 -0.985523 11 H s + 17 0.946025 2 C py 22 0.781522 4 H s + 52 -0.719247 12 H s 7 0.679739 1 C px + 32 0.665568 6 C py 36 -0.628627 8 H s + 43 -0.625444 10 C py 37 0.607857 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.219702D+00 + MO Center= 5.4D-01, -2.0D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.275185 2 C py 45 -1.895353 10 C s + 47 1.184228 10 C py 30 1.172712 6 C s + 15 0.869590 2 C s 6 0.851491 1 C s + 32 -0.846561 6 C py 13 -0.732575 2 C py + 7 0.719065 1 C px 16 0.608337 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.460645D+00 + MO Center= -1.0D-01, 4.5D-01, -8.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.620286 10 C s 17 -1.284367 2 C py + 16 -1.232757 2 C px 41 -1.233312 10 C s + 11 -0.822373 2 C s 30 0.810652 6 C s + 52 -0.743566 12 H s 2 -0.674427 1 C s + 46 0.654421 10 C px 7 -0.594852 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.494719D+00 + MO Center= 1.9D-02, 7.8D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.124010 2 C px 46 -2.596497 10 C px + 30 -2.422034 6 C s 6 1.688155 1 C s + 45 1.115836 10 C s 50 -0.898910 11 H s + 12 -0.778630 2 C px 8 0.712752 1 C py + 17 -0.710482 2 C py 32 -0.698604 6 C py + + Vector 50 Occ=0.000000D+00 E= 1.761779D+00 + MO Center= 4.9D-01, -1.8D-01, 4.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.121600 6 C s 6 2.370529 1 C s + 26 -1.526122 6 C s 45 -1.521302 10 C s + 15 -1.323389 2 C s 17 1.023327 2 C py + 2 -0.982178 1 C s 41 0.789214 10 C s + 32 0.655857 6 C py 37 -0.612469 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.829563D+00 + MO Center= 2.2D-01, 3.0D-01, 2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.670115 2 C s 45 -3.652440 10 C s + 30 -2.570353 6 C s 11 -1.581824 2 C s + 16 1.482369 2 C px 17 1.284680 2 C py + 47 1.175428 10 C py 6 1.142438 1 C s + 41 1.010241 10 C s 32 -0.761835 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.041587D+00 + MO Center= -4.9D-01, -5.7D-01, 3.4D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.683702 1 C s 15 -2.423478 2 C s + 16 2.174146 2 C px 30 -2.105414 6 C s + 2 -1.652350 1 C s 26 0.982254 6 C s + 11 0.951181 2 C s 45 0.869486 10 C s + 7 0.861687 1 C px 32 -0.552245 6 C py center of mass -------------- - x = 0.04456844 y = -0.03099988 z = 0.02365634 + x = 0.04456507 y = -0.03099456 z = 0.02364185 moments of inertia (a.u.) ------------------ - 189.611238287714 -8.808042551712 7.676455269174 - -8.808042551712 213.341265802970 18.871615333949 - 7.676455269174 18.871615333949 371.425554955121 + 189.611880787647 -8.808568271725 7.677286973801 + -8.808568271725 213.339288079870 18.870034265342 + 7.677286973801 18.870034265342 371.424904998292 Multipole analysis of the density --------------------------------- @@ -6928,19 +10143,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.012224 -0.551423 -0.551423 1.090622 - 1 0 1 0 -0.281524 0.828566 0.828566 -1.938657 - 1 0 0 1 0.077827 -0.254302 -0.254302 0.586431 + 1 1 0 0 -0.012266 -0.551401 -0.551401 1.090536 + 1 0 1 0 -0.281432 0.828545 0.828545 -1.938522 + 1 0 0 1 0.077791 -0.254135 -0.254135 0.586061 - 2 2 0 0 -18.889396 -73.885790 -73.885790 128.882185 - 2 1 1 0 0.314211 -3.066917 -3.066917 6.448045 - 2 1 0 1 0.190013 2.760302 2.760302 -5.330590 - 2 0 2 0 -20.243545 -65.883881 -65.883881 111.524217 - 2 0 1 1 -0.408754 5.447608 5.447608 -11.303970 - 2 0 0 2 -20.581305 -17.624495 -17.624495 14.667685 + 2 2 0 0 -18.889421 -73.885366 -73.885366 128.881311 + 2 1 1 0 0.314305 -3.067023 -3.067023 6.448350 + 2 1 0 1 0.190017 2.760474 2.760474 -5.330930 + 2 0 2 0 -20.243420 -65.883998 -65.883998 111.524577 + 2 0 1 1 -0.408824 5.447231 5.447231 -11.303285 + 2 0 0 2 -20.581129 -17.624336 -17.624336 14.667543 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -6961,28 +10237,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.399240 -1.302020 0.253135 -0.005197 -0.003956 -0.006499 - 2 C 0.089547 0.101670 0.051194 0.041875 -0.056814 -0.039119 - 3 H -2.798278 -2.305381 -1.478374 0.001664 0.006953 0.010881 - 4 H -3.952154 -0.024468 0.617871 0.004963 -0.006727 -0.000464 - 5 H -2.346062 -2.684426 1.763454 -0.000971 0.006378 -0.006832 - 6 C 2.364758 -1.364296 0.118171 -0.006133 0.002348 0.085036 - 7 H 2.493807 -2.749478 1.615871 0.003730 0.020368 0.013643 - 8 H 4.102570 -0.265418 -0.019244 0.001690 -0.002939 -0.003640 - 9 H 1.607372 -1.492619 -2.274427 -0.050528 0.047032 -0.048923 - 10 C 0.180019 2.600912 -0.298998 -0.001045 -0.008930 -0.016011 - 11 H -1.416103 3.803833 0.048529 0.010712 -0.003133 0.011982 - 12 H 1.988965 3.561704 -0.428263 -0.000759 -0.000579 -0.000054 + 1 C -2.399234 -1.302024 0.253119 -0.005194 -0.003959 -0.006507 + 2 C 0.089536 0.101692 0.051161 0.041872 -0.056802 -0.039124 + 3 H -2.798278 -2.305385 -1.478371 0.001665 0.006956 0.010885 + 4 H -3.952148 -0.024472 0.617871 0.004962 -0.006726 -0.000463 + 5 H -2.346059 -2.684429 1.763461 -0.000973 0.006375 -0.006828 + 6 C 2.364738 -1.364301 0.118119 -0.006142 0.002356 0.085013 + 7 H 2.493812 -2.749475 1.615921 0.003734 0.020353 0.013660 + 8 H 4.102577 -0.265421 -0.019239 0.001696 -0.002937 -0.003637 + 9 H 1.607365 -1.492606 -2.274409 -0.050528 0.047033 -0.048919 + 10 C 0.180027 2.600925 -0.298970 -0.001044 -0.008925 -0.016006 + 11 H -1.416086 3.803814 0.048519 0.010720 -0.003141 0.011980 + 12 H 1.988953 3.561693 -0.428262 -0.000767 -0.000584 -0.000054 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.29449982088363 + neb: final energy -156.29450400010489 neb: running bead 3 NWChem DFT Module @@ -6992,6 +10268,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -7008,9 +10294,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -7039,7 +10325,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -7051,331 +10337,581 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 40.4 - Time prior to 1st pass: 40.4 + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216105 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.966D+05 #integrals = 8.933D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152472 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 31.999959315652 + Grid integrated density: 31.999959310676 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1723891745 -2.78D+02 5.91D-05 6.03D-06 41.1 - Grid integrated density: 31.999959319708 + d= 0,ls=0.0,diis 1 -156.1723903989 -2.78D+02 5.91D-05 5.96D-06 9.0 + Grid integrated density: 31.999959314715 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.1723902104 -1.04D-06 1.25D-05 1.52D-07 41.4 - Grid integrated density: 31.999959321283 + d= 0,ls=0.0,diis 2 -156.1723914148 -1.02D-06 2.39D-05 2.01D-07 9.0 + Grid integrated density: 31.999959316138 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.1723902169 -6.52D-09 6.77D-06 1.53D-07 41.7 - Grid integrated density: 31.999959321085 + d= 0,ls=0.0,diis 3 -156.1723913155 9.94D-08 2.34D-05 8.58D-07 9.1 + Grid integrated density: 31.999959316102 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.1723902403 -2.34D-08 3.46D-06 6.57D-09 42.0 - Grid integrated density: 31.999959321259 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.1723902396 7.84D-10 2.25D-06 1.14D-08 42.2 - Grid integrated density: 31.999959321315 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1723902413 -1.79D-09 3.50D-07 2.95D-10 42.5 - Grid integrated density: 31.999959321292 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.1723902414 -4.15D-11 8.03D-08 5.81D-12 42.8 + d= 0,ls=0.0,diis 4 -156.1723914289 -1.13D-07 7.67D-06 1.53D-07 9.1 - Total DFT energy = -156.172390241386 - One electron energy = -449.197357212449 - Coulomb energy = 195.844618709138 - Exchange-Corr. energy = -24.571912819576 - Nuclear repulsion energy = 121.752261081501 + Total DFT energy = -156.172391428941 + One electron energy = -449.198109431324 + Coulomb energy = 195.845297541381 + Exchange-Corr. energy = -24.571965223349 + Nuclear repulsion energy = 121.752385684351 - Numeric. integr. density = 31.999959321292 + Numeric. integr. density = 31.999959316102 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008681D+01 - MO Center= 2.1D-01, 1.1D+00, -3.0D-01, r^2= 4.0D-01 + Vector 1 Occ=2.000000D+00 E=-1.016990D+01 + MO Center= 9.2D-02, -2.5D-02, 4.7D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.949897 10 C s 25 0.262655 6 C s + 10 0.986601 2 C s 11 0.114947 2 C s + 15 -0.111715 2 C s 30 0.030830 6 C s + 45 0.030838 10 C s - Vector 5 Occ=2.000000D+00 E=-8.451547D-01 + Vector 2 Occ=2.000000D+00 E=-1.012243D+01 + MO Center= -1.2D+00, -7.4D-01, 1.5D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986272 1 C s 2 0.112862 1 C s + 6 -0.096274 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.008724D+01 + MO Center= 1.2D+00, -5.7D-01, 2.2D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.950751 6 C s 40 -0.260109 10 C s + 26 0.104228 6 C s 30 -0.079261 6 C s + 41 -0.029442 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.008680D+01 + MO Center= 2.1D-01, 1.2D+00, -3.0D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.950675 10 C s 25 0.259830 6 C s + 41 0.103667 10 C s 45 -0.077356 10 C s + 26 0.027408 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.451483D-01 MO Center= 1.0D-01, -4.7D-02, -4.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468358 2 C s 6 0.195408 1 C s - 10 -0.180002 2 C s 11 0.173318 2 C s + 15 0.468354 2 C s 6 0.195416 1 C s + 10 -0.180001 2 C s 11 0.173315 2 C s + 30 0.137107 6 C s 45 0.136536 10 C s + 26 0.099139 6 C s 41 0.098965 10 C s + 25 -0.093087 6 C s 40 -0.092899 10 C s - Vector 6 Occ=2.000000D+00 E=-7.086768D-01 + Vector 6 Occ=2.000000D+00 E=-7.086737D-01 MO Center= -7.4D-01, -4.8D-01, 8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562486 1 C s 1 -0.186070 1 C s - 2 0.176940 1 C s 30 -0.163455 6 C s - 45 -0.162023 10 C s 12 -0.155442 2 C px + 6 0.562482 1 C s 1 -0.186068 1 C s + 2 0.176939 1 C s 30 -0.163457 6 C s + 45 -0.162025 10 C s 12 -0.155441 2 C px + 19 0.113273 3 H s 21 0.110138 4 H s + 23 0.110061 5 H s 15 -0.101598 2 C s - Vector 7 Occ=2.000000D+00 E=-6.630072D-01 + Vector 7 Occ=2.000000D+00 E=-6.630017D-01 MO Center= 5.0D-01, 2.1D-01, 7.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.389199 6 C s 45 -0.389370 10 C s - 13 -0.206090 2 C py 26 0.150840 6 C s - 41 -0.151101 10 C s + 30 0.389202 6 C s 45 -0.389369 10 C s + 13 -0.206084 2 C py 26 0.150840 6 C s + 41 -0.151101 10 C s 25 -0.149089 6 C s + 40 0.149346 10 C s 12 0.115586 2 C px + 34 0.100188 7 H s 49 -0.100091 11 H s - Vector 8 Occ=2.000000D+00 E=-5.288017D-01 + Vector 8 Occ=2.000000D+00 E=-5.287996D-01 MO Center= 3.5D-01, 1.2D-01, 6.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.489153 2 C s 30 -0.312313 6 C s - 45 -0.312308 10 C s 6 -0.167812 1 C s - 43 -0.158663 10 C py + 15 0.489150 2 C s 30 -0.312308 6 C s + 45 -0.312303 10 C s 6 -0.167813 1 C s + 43 -0.158662 10 C py 3 0.140100 1 C px + 27 -0.137066 6 C px 36 -0.112948 8 H s + 51 -0.112849 12 H s 34 -0.109701 7 H s - Vector 9 Occ=2.000000D+00 E=-4.777977D-01 + Vector 9 Occ=2.000000D+00 E=-4.777942D-01 MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.173058 2 C px 16 -0.169309 2 C px - 3 0.162799 1 C px 14 0.154800 2 C pz + 12 -0.173054 2 C px 16 -0.169304 2 C px + 3 0.162796 1 C px 14 0.154797 2 C pz + 42 -0.147976 10 C px 19 -0.145432 3 H s + 4 0.128508 1 C py 6 -0.127899 1 C s + 18 0.127854 2 C pz 5 0.122519 1 C pz - Vector 10 Occ=2.000000D+00 E=-4.507178D-01 + Vector 10 Occ=2.000000D+00 E=-4.507150D-01 MO Center= 3.1D-02, -3.8D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.207180 1 C py 27 0.202398 6 C px - 13 0.190879 2 C py 43 -0.176566 10 C py - 30 0.168788 6 C s 45 -0.169050 10 C s - 17 0.154365 2 C py + 4 0.207181 1 C py 27 0.202397 6 C px + 13 0.190877 2 C py 43 -0.176562 10 C py + 30 0.168778 6 C s 45 -0.169043 10 C s + 17 0.154360 2 C py 8 0.147059 1 C py + 23 -0.129628 5 H s 21 0.128228 4 H s - Vector 11 Occ=2.000000D+00 E=-4.379483D-01 + Vector 11 Occ=2.000000D+00 E=-4.379455D-01 MO Center= -5.6D-01, -3.8D-01, 6.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.275589 1 C pz 9 0.213010 1 C pz + 5 0.275593 1 C pz 9 0.213014 1 C pz + 19 -0.149848 3 H s 28 0.148389 6 C py + 12 0.133251 2 C px 20 -0.133111 3 H s + 21 0.115353 4 H s 23 0.113289 5 H s + 14 0.111554 2 C pz 43 -0.110310 10 C py - Vector 12 Occ=2.000000D+00 E=-3.807089D-01 + Vector 12 Occ=2.000000D+00 E=-3.807038D-01 MO Center= -5.8D-01, -3.4D-01, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.246825 1 C py 13 -0.212303 2 C py - 8 0.203930 1 C py 43 0.201148 10 C py - 27 -0.184323 6 C px 21 0.181063 4 H s - 23 -0.181780 5 H s 22 0.176371 4 H s - 24 -0.177043 5 H s + 4 0.246829 1 C py 13 -0.212303 2 C py + 8 0.203934 1 C py 43 0.201144 10 C py + 27 -0.184327 6 C px 21 0.181065 4 H s + 23 -0.181781 5 H s 22 0.176373 4 H s + 24 -0.177045 5 H s 17 -0.144200 2 C py - Vector 13 Occ=2.000000D+00 E=-3.607539D-01 + Vector 13 Occ=2.000000D+00 E=-3.607494D-01 MO Center= -1.1D-01, -2.7D-01, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.249094 9 H s 5 0.210513 1 C pz - 19 -0.182996 3 H s 20 -0.179387 3 H s - 9 0.178029 1 C pz 14 -0.167877 2 C pz - 18 -0.159405 2 C pz 38 0.158368 9 H s + 39 0.249086 9 H s 5 0.210500 1 C pz + 19 -0.182986 3 H s 20 -0.179379 3 H s + 9 0.178018 1 C pz 14 -0.167863 2 C pz + 18 -0.159393 2 C pz 38 0.158361 9 H s + 44 -0.147992 10 C pz 13 -0.135829 2 C py - Vector 14 Occ=2.000000D+00 E=-3.593272D-01 + Vector 14 Occ=2.000000D+00 E=-3.593253D-01 MO Center= 6.5D-01, 3.3D-01, 9.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.252946 10 C px 28 0.233312 6 C py - 46 -0.195981 10 C px 34 -0.183532 7 H s - 49 0.183216 11 H s 35 -0.182199 7 H s - 50 0.178720 11 H s 32 0.173293 6 C py + 42 -0.252937 10 C px 28 0.233337 6 C py + 46 -0.195976 10 C px 34 -0.183533 7 H s + 49 0.183215 11 H s 35 -0.182208 7 H s + 50 0.178714 11 H s 32 0.173308 6 C py + 51 -0.144850 12 H s 29 -0.141582 6 C pz - Vector 15 Occ=2.000000D+00 E=-3.482075D-01 + Vector 15 Occ=2.000000D+00 E=-3.482063D-01 MO Center= 2.9D-01, 8.7D-02, 1.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.217184 1 C px 42 0.192061 10 C px - 12 -0.191004 2 C px 7 0.173970 1 C px - 52 0.170738 12 H s 37 0.169859 8 H s - 46 0.160825 10 C px 27 0.159510 6 C px - 6 0.154717 1 C s + 3 0.217182 1 C px 42 0.192063 10 C px + 12 -0.191001 2 C px 7 0.173968 1 C px + 52 0.170734 12 H s 37 0.169852 8 H s + 46 0.160825 10 C px 27 0.159501 6 C px + 6 0.154711 1 C s 51 0.149785 12 H s - Vector 16 Occ=2.000000D+00 E=-1.467569D-01 + Vector 16 Occ=2.000000D+00 E=-1.467522D-01 MO Center= 6.8D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.469012 10 C pz 33 -0.412152 6 C pz - 44 0.337283 10 C pz 29 -0.275512 6 C pz - 32 -0.240419 6 C py 28 -0.205906 6 C py + 44 0.337281 10 C pz 29 -0.275510 6 C pz + 32 -0.240425 6 C py 28 -0.205909 6 C py + 30 0.100977 6 C s 45 -0.100490 10 C s + 42 0.077995 10 C px 46 0.076652 10 C px - Vector 17 Occ=0.000000D+00 E=-6.384762D-02 + Vector 17 Occ=0.000000D+00 E=-6.383953D-02 MO Center= 5.0D-01, -8.4D-02, -9.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.905829 9 H s 38 0.283689 9 H s - 18 0.265473 2 C pz 48 0.256679 10 C pz - 33 0.244070 6 C pz 30 -0.226921 6 C s - 45 -0.226271 10 C s 29 0.193744 6 C pz - 44 0.186280 10 C pz 15 -0.182281 2 C s + 39 0.905825 9 H s 38 0.283684 9 H s + 18 0.265447 2 C pz 48 0.256699 10 C pz + 33 0.244087 6 C pz 30 -0.226937 6 C s + 45 -0.226282 10 C s 29 0.193753 6 C pz + 44 0.186290 10 C pz 15 -0.182281 2 C s - Vector 18 Occ=0.000000D+00 E= 2.984784D-02 + Vector 18 Occ=0.000000D+00 E= 2.985251D-02 MO Center= 2.4D-01, -1.1D-02, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.743321 2 C pz 20 0.407053 3 H s - 48 -0.391917 10 C pz 14 0.385100 2 C pz - 33 -0.350110 6 C pz 39 0.351368 9 H s - 30 0.314256 6 C s 45 0.315425 10 C s - 15 -0.284440 2 C s 32 -0.213829 6 C py + 18 0.743337 2 C pz 20 0.407075 3 H s + 48 -0.391910 10 C pz 14 0.385104 2 C pz + 33 -0.350091 6 C pz 39 0.351424 9 H s + 30 0.314250 6 C s 45 0.315415 10 C s + 15 -0.284479 2 C s 32 -0.213820 6 C py - Vector 19 Occ=0.000000D+00 E= 1.341711D-01 + Vector 19 Occ=0.000000D+00 E= 1.341738D-01 MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.665230 1 C s 22 -0.916681 4 H s - 24 -0.920561 5 H s 37 -0.649067 8 H s - 52 -0.647881 12 H s 20 -0.618530 3 H s - 30 0.558996 6 C s 45 0.557453 10 C s - 47 0.461962 10 C py 31 0.443769 6 C px + 6 1.665248 1 C s 22 -0.916690 4 H s + 24 -0.920579 5 H s 37 -0.649052 8 H s + 52 -0.647856 12 H s 20 -0.618548 3 H s + 30 0.558997 6 C s 45 0.557443 10 C s + 47 0.461951 10 C py 31 0.443758 6 C px - Vector 20 Occ=0.000000D+00 E= 1.676421D-01 + Vector 20 Occ=0.000000D+00 E= 1.676438D-01 MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.232496 4 H s 24 -1.226118 5 H s - 8 -0.959209 1 C py 7 0.541863 1 C px - 35 -0.492373 7 H s 50 0.488722 11 H s - 32 -0.377615 6 C py 46 0.345025 10 C px - 52 -0.305792 12 H s 37 0.300109 8 H s + 22 1.232475 4 H s 24 -1.226146 5 H s + 8 -0.959261 1 C py 7 0.541787 1 C px + 35 -0.492462 7 H s 50 0.488637 11 H s + 32 -0.377664 6 C py 46 0.344937 10 C px + 52 -0.305670 12 H s 37 0.300195 8 H s - Vector 21 Occ=0.000000D+00 E= 1.691558D-01 + Vector 21 Occ=0.000000D+00 E= 1.691608D-01 MO Center= 4.5D-01, 2.0D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.830706 8 H s 52 0.829071 12 H s - 35 -0.768948 7 H s 50 -0.765911 11 H s - 7 -0.716971 1 C px 46 -0.666701 10 C px - 15 0.551746 2 C s 32 -0.451504 6 C py - 8 -0.415436 1 C py 31 -0.394985 6 C px + 37 0.830751 8 H s 52 0.829178 12 H s + 35 -0.768856 7 H s 50 -0.765927 11 H s + 7 -0.717017 1 C px 46 -0.666769 10 C px + 15 0.551705 2 C s 32 -0.451477 6 C py + 8 -0.415308 1 C py 31 -0.395035 6 C px - Vector 22 Occ=0.000000D+00 E= 1.866226D-01 + Vector 22 Occ=0.000000D+00 E= 1.866243D-01 MO Center= -3.7D-01, -3.7D-01, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.751399 1 C s 20 -1.283827 3 H s - 30 -0.776039 6 C s 45 -0.772886 10 C s - 15 -0.716839 2 C s 50 0.719239 11 H s - 35 0.713053 7 H s 9 -0.553334 1 C pz - 37 0.531712 8 H s 52 0.524803 12 H s + 6 1.751404 1 C s 20 -1.283792 3 H s + 30 -0.776090 6 C s 45 -0.772881 10 C s + 15 -0.716893 2 C s 50 0.719270 11 H s + 35 0.713127 7 H s 9 -0.553328 1 C pz + 37 0.531703 8 H s 52 0.524764 12 H s - Vector 23 Occ=0.000000D+00 E= 2.069282D-01 + Vector 23 Occ=0.000000D+00 E= 2.069317D-01 MO Center= -8.8D-01, -6.2D-01, -7.3D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.293110 3 H s 9 1.210700 1 C pz - 22 -0.905318 4 H s 24 -0.905454 5 H s - 30 -0.841593 6 C s 45 -0.788023 10 C s - 15 0.633919 2 C s 35 0.439046 7 H s - 37 0.426059 8 H s 50 0.409063 11 H s + 20 1.293150 3 H s 9 1.210712 1 C pz + 22 -0.905302 4 H s 24 -0.905440 5 H s + 30 -0.841738 6 C s 45 -0.787886 10 C s + 15 0.633896 2 C s 35 0.439138 7 H s + 37 0.426128 8 H s 50 0.408984 11 H s - Vector 24 Occ=0.000000D+00 E= 2.127548D-01 + Vector 24 Occ=0.000000D+00 E= 2.127583D-01 MO Center= 9.6D-01, 5.4D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.681797 10 C s 30 1.656747 6 C s - 52 0.999389 12 H s 37 -0.985151 8 H s - 50 0.950731 11 H s 35 -0.938493 7 H s - 17 0.447329 2 C py 47 -0.301345 10 C py - 33 0.273111 6 C pz 16 -0.247273 2 C px + 45 -1.681901 10 C s 30 1.656674 6 C s + 52 0.999443 12 H s 37 -0.985100 8 H s + 50 0.950799 11 H s 35 -0.938455 7 H s + 17 0.447336 2 C py 47 -0.301363 10 C py + 33 0.273107 6 C pz 16 -0.247249 2 C px - Vector 25 Occ=0.000000D+00 E= 2.550075D-01 + Vector 25 Occ=0.000000D+00 E= 2.550114D-01 MO Center= 4.2D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.077256 7 H s 50 -1.054830 11 H s - 37 -0.923275 8 H s 52 0.916375 12 H s - 46 -0.899940 10 C px 32 0.809004 6 C py - 22 0.713159 4 H s 24 -0.707204 5 H s - 8 -0.614882 1 C py 33 -0.455750 6 C pz + 35 1.077296 7 H s 50 -1.054791 11 H s + 37 -0.923329 8 H s 52 0.916389 12 H s + 46 -0.899913 10 C px 32 0.809025 6 C py + 22 0.713160 4 H s 24 -0.707173 5 H s + 8 -0.614929 1 C py 33 -0.455773 6 C pz - Vector 26 Occ=0.000000D+00 E= 2.601168D-01 + Vector 26 Occ=0.000000D+00 E= 2.601225D-01 MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.828498 2 C s 6 -1.278067 1 C s - 7 -1.116536 1 C px 30 -0.778787 6 C s - 45 -0.776925 10 C s 31 0.760917 6 C px - 16 -0.729941 2 C px 8 -0.663373 1 C py - 50 0.630799 11 H s 46 0.606846 10 C px + 15 2.828562 2 C s 6 -1.278074 1 C s + 7 -1.116579 1 C px 30 -0.778826 6 C s + 45 -0.776947 10 C s 31 0.760912 6 C px + 16 -0.729907 2 C px 8 -0.663331 1 C py + 50 0.630891 11 H s 46 0.606907 10 C px - Vector 27 Occ=0.000000D+00 E= 3.761590D-01 + Vector 27 Occ=0.000000D+00 E= 3.761621D-01 MO Center= 5.2D-01, 2.0D-01, 4.7D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.470621 2 C s 16 2.306192 2 C px - 30 -1.635057 6 C s 45 -1.633899 10 C s - 47 1.524705 10 C py 32 -1.497654 6 C py - 17 1.197126 2 C py 7 0.972250 1 C px - 6 0.908858 1 C s 46 -0.900413 10 C px + 15 2.470504 2 C s 16 2.306256 2 C px + 30 -1.635062 6 C s 45 -1.633852 10 C s + 47 1.524663 10 C py 32 -1.497635 6 C py + 17 1.197101 2 C py 7 0.972288 1 C px + 6 0.908917 1 C s 46 -0.900429 10 C px - Vector 28 Occ=0.000000D+00 E= 4.275432D-01 + Vector 28 Occ=0.000000D+00 E= 4.275464D-01 MO Center= 5.4D-01, 2.1D-01, -1.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.695320 2 C py 31 -2.042516 6 C px - 47 1.897280 10 C py 30 1.854673 6 C s - 45 -1.858776 10 C s 16 -1.516605 2 C px - 18 -0.814796 2 C pz 37 0.813792 8 H s - 52 -0.813965 12 H s 8 -0.777877 1 C py + 17 2.695322 2 C py 31 -2.042474 6 C px + 47 1.897320 10 C py 30 1.854559 6 C s + 45 -1.858775 10 C s 16 -1.516526 2 C px + 18 -0.814789 2 C pz 37 0.813820 8 H s + 52 -0.813992 12 H s 8 -0.777877 1 C py - Vector 29 Occ=0.000000D+00 E= 6.471769D-01 + Vector 29 Occ=0.000000D+00 E= 6.471801D-01 MO Center= -4.1D-01, -3.0D-01, 8.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.584527 1 C py 4 -0.428608 1 C py - 27 -0.416870 6 C px 21 -0.383904 4 H s - 23 0.385293 5 H s 43 0.349888 10 C py - 7 -0.330548 1 C px 31 0.331431 6 C px - 42 0.248813 10 C px 46 -0.247636 10 C px + 8 0.584540 1 C py 4 -0.428611 1 C py + 27 -0.416873 6 C px 21 -0.383903 4 H s + 23 0.385293 5 H s 43 0.349890 10 C py + 7 -0.330546 1 C px 31 0.331466 6 C px + 42 0.248809 10 C px 46 -0.247655 10 C px + + Vector 30 Occ=0.000000D+00 E= 6.719067D-01 + MO Center= -4.6D-01, -3.7D-01, -5.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.810432 1 C px 9 -0.614924 1 C pz + 3 -0.593230 1 C px 32 -0.560868 6 C py + 46 -0.543660 10 C px 16 0.374713 2 C px + 39 0.370019 9 H s 28 0.359764 6 C py + 5 0.349256 1 C pz 42 0.343502 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.083283D-01 + MO Center= -7.1D-01, -4.1D-01, 2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.733865 1 C pz 7 0.719056 1 C px + 8 0.627096 1 C py 3 -0.442835 1 C px + 19 0.443185 3 H s 14 -0.421784 2 C pz + 15 -0.407446 2 C s 5 -0.398974 1 C pz + 4 -0.370039 1 C py 16 0.330780 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.458403D-01 + MO Center= 3.7D-01, 5.3D-03, -3.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.036819 9 H s 18 0.699068 2 C pz + 16 -0.599231 2 C px 31 0.568110 6 C px + 47 0.570431 10 C py 7 -0.538298 1 C px + 14 -0.525679 2 C pz 38 -0.527078 9 H s + 43 -0.415888 10 C py 15 0.373261 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.792758D-01 + MO Center= 1.8D-01, 3.7D-02, 7.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.974232 1 C pz 39 -0.551664 9 H s + 18 -0.458692 2 C pz 38 0.405833 9 H s + 44 0.395604 10 C pz 5 -0.383668 1 C pz + 19 0.368755 3 H s 28 0.331367 6 C py + 36 0.313484 8 H s 51 0.312897 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.897054D-01 + MO Center= 6.5D-01, 2.2D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.728405 10 C pz 48 -0.699492 10 C pz + 29 -0.573046 6 C pz 33 0.553585 6 C pz + 32 0.453639 6 C py 28 -0.443637 6 C py + 17 -0.389163 2 C py 8 0.320920 1 C py + 45 0.242399 10 C s 30 -0.240207 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.034265D-01 + MO Center= 6.9D-01, 2.6D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.921630 6 C pz 18 -0.836524 2 C pz + 48 0.794552 10 C pz 29 -0.618174 6 C pz + 44 -0.536604 10 C pz 47 0.492590 10 C py + 17 -0.466321 2 C py 15 0.436970 2 C s + 14 0.378248 2 C pz 16 -0.374839 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.597546D-01 + MO Center= 6.3D-01, 3.3D-01, 2.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.909343 2 C py 47 0.888367 10 C py + 31 -0.720047 6 C px 13 -0.555584 2 C py + 16 -0.533173 2 C px 34 0.494793 7 H s + 49 -0.494730 11 H s 33 -0.450154 6 C pz + 36 0.368022 8 H s 43 -0.369365 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.628770D-01 + MO Center= -9.8D-02, -1.1D-01, 8.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.186059 2 C px 7 0.811830 1 C px + 12 -0.670030 2 C px 47 0.650926 10 C py + 18 -0.644609 2 C pz 31 0.571455 6 C px + 8 0.524824 1 C py 17 0.492298 2 C py + 27 -0.356280 6 C px 43 -0.345931 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.335531D-01 + MO Center= -5.4D-01, -4.1D-01, -2.6D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.974475 2 C py 8 -1.696375 1 C py + 30 1.386047 6 C s 45 -1.351560 10 C s + 16 -1.227039 2 C px 7 0.960532 1 C px + 24 -0.911603 5 H s 22 0.878151 4 H s + 4 0.639327 1 C py 18 -0.630739 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.388090D-01 + MO Center= 2.0D-01, -5.3D-02, -3.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.806723 9 H s 16 -0.724164 2 C px + 17 -0.715901 2 C py 38 -0.686567 9 H s + 6 -0.583227 1 C s 15 -0.580142 2 C s + 32 0.535904 6 C py 46 0.484626 10 C px + 49 0.478548 11 H s 34 0.458170 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.009253D+00 + MO Center= 1.8D-01, -5.7D-03, -5.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.075540 10 C px 16 -1.014723 2 C px + 9 -0.974969 1 C pz 37 -0.863708 8 H s + 52 -0.861102 12 H s 20 -0.846812 3 H s + 32 0.833077 6 C py 6 -0.735526 1 C s + 35 0.658471 7 H s 50 0.655618 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.053736D+00 + MO Center= -3.1D-01, -3.2D-01, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.052203 3 H s 46 1.017980 10 C px + 16 -0.901975 2 C px 32 0.900174 6 C py + 35 0.793824 7 H s 50 0.791022 11 H s + 6 -0.743242 1 C s 19 -0.699492 3 H s + 17 -0.612180 2 C py 9 0.605894 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.067918D+00 + MO Center= 1.4D-01, 5.6D-02, 2.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.279642 10 C px 35 -1.006364 7 H s + 50 1.008385 11 H s 32 -0.973666 6 C py + 37 0.919607 8 H s 52 -0.920898 12 H s + 24 0.784758 5 H s 22 -0.777385 4 H s + 8 0.678318 1 C py 31 -0.667999 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.087390D+00 + MO Center= -8.7D-01, -5.5D-01, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.745110 3 H s 24 -0.735465 5 H s + 22 -0.720149 4 H s 18 0.681654 2 C pz + 23 0.622991 5 H s 21 0.600247 4 H s + 19 -0.512439 3 H s 17 0.464426 2 C py + 16 0.456290 2 C px 5 -0.448570 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.090323D+00 + MO Center= -8.5D-01, -4.7D-01, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.993338 10 C px 21 -0.779857 4 H s + 23 0.760132 5 H s 32 -0.701120 6 C py + 22 0.618309 4 H s 31 -0.604252 6 C px + 24 -0.594569 5 H s 37 0.578766 8 H s + 52 -0.581456 12 H s 42 -0.466267 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.140149D+00 + MO Center= 1.2D+00, 5.6D-01, -5.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.306203 10 C py 17 1.204255 2 C py + 31 -0.928078 6 C px 37 0.912273 8 H s + 52 -0.909901 12 H s 32 0.840334 6 C py + 36 -0.728137 8 H s 51 0.725389 12 H s + 35 0.716161 7 H s 50 -0.714406 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.156253D+00 + MO Center= -3.6D-01, -2.4D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.184819 2 C px 7 0.893866 1 C px + 17 0.773674 2 C py 22 0.727118 4 H s + 24 0.729151 5 H s 47 0.689510 10 C py + 15 0.659303 2 C s 31 0.600746 6 C px + 35 -0.580344 7 H s 9 -0.575330 1 C pz + + Vector 47 Occ=0.000000D+00 E= 1.226907D+00 + MO Center= 1.9D-01, 7.9D-03, -2.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.813912 2 C py 30 1.601233 6 C s + 45 -1.603413 10 C s 16 -1.578891 2 C px + 31 -1.411049 6 C px 46 1.325323 10 C px + 18 -0.852040 2 C pz 47 0.753531 10 C py + 34 -0.693764 7 H s 49 0.692864 11 H s + + Vector 48 Occ=0.000000D+00 E= 1.461132D+00 + MO Center= 1.7D-01, -2.3D-02, -9.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.434091 2 C px 6 1.825610 1 C s + 17 1.683740 2 C py 46 -1.500919 10 C px + 32 -1.298001 6 C py 30 -1.100250 6 C s + 45 -1.097143 10 C s 18 -0.811554 2 C pz + 7 0.738645 1 C px 33 0.726714 6 C pz + + Vector 49 Occ=0.000000D+00 E= 1.495681D+00 + MO Center= 3.3D-01, 7.9D-02, -5.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.710445 6 C s 45 1.713962 10 C s + 6 1.332830 1 C s 26 -1.103984 6 C s + 41 -1.105381 10 C s 2 -0.729635 1 C s + 18 -0.656933 2 C pz 11 -0.527319 2 C s + 37 -0.515686 8 H s 52 -0.516803 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.670601D+00 + MO Center= 7.1D-01, 3.3D-01, 7.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.353310 6 C s 45 -3.342416 10 C s + 17 1.810578 2 C py 26 -1.383553 6 C s + 41 1.380510 10 C s 16 -1.023938 2 C px + 31 -0.728625 6 C px 47 0.695338 10 C py + 18 -0.548014 2 C pz 35 -0.463283 7 H s + + Vector 51 Occ=0.000000D+00 E= 1.889532D+00 + MO Center= -3.9D-01, -3.0D-01, 3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.226765 1 C s 16 2.734679 2 C px + 30 -2.736461 6 C s 45 -2.742904 10 C s + 15 2.297524 2 C s 2 -1.591271 1 C s + 17 1.442628 2 C py 32 -0.956506 6 C py + 47 0.867745 10 C py 41 0.741359 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.079559D+00 + MO Center= -2.1D-01, -2.4D-01, -1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.442121 2 C s 6 -3.134919 1 C s + 11 -1.869239 2 C s 30 -1.826430 6 C s + 45 -1.828582 10 C s 2 1.142056 1 C s + 7 -0.633155 1 C px 47 0.604342 10 C py + 38 -0.516951 9 H s 32 -0.490616 6 C py center of mass -------------- - x = 0.08853906 y = -0.10814183 z = 0.04612891 + x = 0.08853957 y = -0.10814268 z = 0.04612342 moments of inertia (a.u.) ------------------ - 188.845271594951 -16.052140040442 -3.867787437687 - -16.052140040442 218.520345249443 40.356400538189 - -3.867787437687 40.356400538189 356.136667461734 + 188.844859950221 -16.052436721183 -3.867744123383 + -16.052436721183 218.520128253364 40.356075597011 + -3.867744123383 40.356075597011 356.136507996969 Multipole analysis of the density --------------------------------- @@ -7384,19 +10920,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.382264 -1.297094 -1.297094 2.211923 - 1 0 1 0 -0.258011 1.823927 1.823927 -3.905865 - 1 0 0 1 -0.132566 -0.646036 -0.646036 1.159507 + 1 1 0 0 -0.382303 -1.297119 -1.297119 2.211936 + 1 0 1 0 -0.257962 1.823962 1.823962 -3.905886 + 1 0 0 1 -0.132551 -0.645959 -0.645959 1.159367 - 2 2 0 0 -19.826618 -72.643823 -72.643823 125.461029 - 2 1 1 0 1.121193 -5.103278 -5.103278 11.327749 - 2 1 0 1 -0.503594 -1.130830 -1.130830 1.758066 - 2 0 2 0 -21.201395 -63.164025 -63.164025 105.126656 - 2 0 1 1 0.358979 12.541306 12.541306 -24.723633 - 2 0 0 2 -19.922757 -20.508978 -20.508978 21.095198 + 2 2 0 0 -19.826907 -72.643904 -72.643904 125.460901 + 2 1 1 0 1.121243 -5.103333 -5.103333 11.327909 + 2 1 0 1 -0.503586 -1.130812 -1.130812 1.758038 + 2 0 2 0 -21.201574 -63.163998 -63.163998 105.126421 + 2 0 1 1 0.358953 12.541191 12.541191 -24.723429 + 2 0 0 2 -19.922834 -20.508939 -20.508939 21.095044 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -7417,28 +11014,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.342327 -1.404142 0.284234 0.001516 -0.002332 -0.010875 - 2 C 0.173695 -0.047402 0.088514 0.018662 0.018000 0.027140 - 3 H -2.847038 -2.219838 -1.502762 0.003717 0.005633 0.011952 - 4 H -3.836848 -0.130497 0.827616 0.006653 -0.009197 -0.002772 - 5 H -2.274043 -2.910054 1.654995 -0.003030 0.008021 -0.007881 - 6 C 2.379018 -1.344860 0.504426 -0.052857 0.034480 -0.005087 - 7 H 2.441634 -2.852003 1.854627 0.002646 0.018803 0.006860 - 8 H 4.142761 -0.300328 0.363637 0.001313 -0.000975 -0.001348 - 9 H 0.993370 -0.403049 -2.602813 0.006379 -0.011695 -0.052045 - 10 C 0.248959 2.439229 -0.639057 0.000201 -0.059014 0.022386 - 11 H -1.251150 3.700787 -0.128949 0.014517 -0.002640 0.013523 - 12 H 2.087173 3.352170 -0.735550 0.000283 0.000917 -0.001854 + 1 C -2.342327 -1.404143 0.284229 0.001517 -0.002332 -0.010878 + 2 C 0.173683 -0.047409 0.088493 0.018653 0.017995 0.027138 + 3 H -2.847033 -2.219837 -1.502764 0.003720 0.005634 0.011954 + 4 H -3.836842 -0.130492 0.827616 0.006653 -0.009196 -0.002771 + 5 H -2.274037 -2.910051 1.654998 -0.003030 0.008021 -0.007880 + 6 C 2.379023 -1.344858 0.504421 -0.052848 0.034481 -0.005085 + 7 H 2.441626 -2.851988 1.854631 0.002645 0.018804 0.006859 + 8 H 4.142751 -0.300325 0.363636 0.001308 -0.000977 -0.001348 + 9 H 0.993365 -0.403045 -2.602799 0.006379 -0.011694 -0.052043 + 10 C 0.248968 2.439231 -0.639053 0.000208 -0.059007 0.022383 + 11 H -1.251141 3.700773 -0.128941 0.014519 -0.002643 0.013524 + 12 H 2.087167 3.352159 -0.735548 0.000277 0.000914 -0.001854 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.17239024138632 + neb: final energy -156.17239142894090 neb: running bead 4 NWChem DFT Module @@ -7448,6 +11045,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -7464,9 +11071,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -7495,7 +11102,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -7507,315 +11114,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 43.5 - Time prior to 1st pass: 43.5 + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216105 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.949D+05 #integrals = 8.908D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152472 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2942483734 -2.77D+02 8.79D-05 1.34D-05 44.1 - d= 0,ls=0.0,diis 2 -156.2942511598 -2.79D-06 1.68D-05 2.68D-07 44.4 - d= 0,ls=0.0,diis 3 -156.2942511572 2.59D-09 1.01D-05 3.89D-07 44.7 - d= 0,ls=0.0,diis 4 -156.2942512039 -4.67D-08 3.43D-06 2.33D-08 45.0 - d= 0,ls=0.0,diis 5 -156.2942512071 -3.16D-09 7.90D-07 2.87D-09 45.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2942512074 -3.56D-10 2.18D-07 7.49D-11 45.6 - d= 0,ls=0.0,diis 7 -156.2942512074 -1.35D-11 1.08D-07 6.83D-12 45.9 + d= 0,ls=0.0,diis 1 -156.2942487491 -2.77D+02 8.64D-05 1.29D-05 9.4 + d= 0,ls=0.0,diis 2 -156.2942514378 -2.69D-06 1.67D-05 2.61D-07 9.5 + d= 0,ls=0.0,diis 3 -156.2942514327 5.03D-09 1.02D-05 3.97D-07 9.5 + d= 0,ls=0.0,diis 4 -156.2942514805 -4.78D-08 3.34D-06 2.16D-08 9.5 - Total DFT energy = -156.294251207425 - One electron energy = -448.264619596749 - Coulomb energy = 195.386105579208 - Exchange-Corr. energy = -24.592614718252 - Nuclear repulsion energy = 121.176877528367 + Total DFT energy = -156.294251480542 + One electron energy = -448.264463614876 + Coulomb energy = 195.385922735842 + Exchange-Corr. energy = -24.592610067728 + Nuclear repulsion energy = 121.176899466219 - Numeric. integr. density = 31.999977177711 + Numeric. integr. density = 31.999977182639 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013196D+01 + MO Center= 1.7D-01, 1.2D+00, -5.1D-01, r^2= 7.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.974501 10 C s 10 -0.150501 2 C s + 41 0.109911 10 C s 45 -0.090278 10 C s + 15 0.031169 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013006D+01 + MO Center= 1.4D-01, -7.2D-02, 6.0D-02, r^2= 7.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.974378 2 C s 40 0.150608 10 C s + 11 0.110202 2 C s 15 -0.095241 2 C s + 30 0.031881 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011162D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986046 1 C s 2 0.112753 1 C s + 6 -0.096019 1 C s + Vector 4 Occ=2.000000D+00 E=-1.008393D+01 MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985433 6 C s + 25 0.985433 6 C s 26 0.106858 6 C s + 30 -0.081611 6 C s - Vector 5 Occ=2.000000D+00 E=-8.250069D-01 + Vector 5 Occ=2.000000D+00 E=-8.250096D-01 MO Center= 1.0D-01, 5.3D-02, -6.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363584 2 C s 45 0.260087 10 C s - 6 0.192880 1 C s 11 0.169009 2 C s - 10 -0.167138 2 C s 30 0.155141 6 C s + 15 0.363584 2 C s 45 0.260094 10 C s + 6 0.192871 1 C s 11 0.169009 2 C s + 10 -0.167139 2 C s 30 0.155141 6 C s + 40 -0.116204 10 C s 41 0.115800 10 C s + 26 0.096944 6 C s 2 0.089368 1 C s - Vector 6 Occ=2.000000D+00 E=-6.996109D-01 + Vector 6 Occ=2.000000D+00 E=-6.996113D-01 MO Center= -7.0D-01, -2.4D-01, -1.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.540725 1 C s 45 -0.352946 10 C s - 1 -0.177456 1 C s 2 0.167744 1 C s + 6 0.540718 1 C s 45 -0.352958 10 C s + 1 -0.177455 1 C s 2 0.167743 1 C s + 40 0.117628 10 C s 13 -0.116491 2 C py + 41 -0.112587 10 C s 23 0.107155 5 H s + 19 0.103954 3 H s 12 -0.102889 2 C px - Vector 7 Occ=2.000000D+00 E=-6.716539D-01 + Vector 7 Occ=2.000000D+00 E=-6.716567D-01 MO Center= 6.0D-01, -1.5D-01, 1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422383 6 C s 45 -0.332101 10 C s - 26 0.179547 6 C s 25 -0.172372 6 C s - 6 -0.164613 1 C s 12 0.152716 2 C px + 30 0.422380 6 C s 45 -0.332089 10 C s + 26 0.179548 6 C s 25 -0.172373 6 C s + 6 -0.164632 1 C s 12 0.152722 2 C px + 13 -0.125303 2 C py 40 0.109387 10 C s + 41 -0.107234 10 C s 15 0.104860 2 C s - Vector 8 Occ=2.000000D+00 E=-5.248219D-01 + Vector 8 Occ=2.000000D+00 E=-5.248242D-01 MO Center= 3.0D-01, 2.1D-01, 3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.456235 2 C s 45 -0.271981 10 C s - 30 -0.251750 6 C s 43 -0.215714 10 C py - 6 -0.172956 1 C s + 15 0.456232 2 C s 45 -0.271984 10 C s + 30 -0.251743 6 C s 43 -0.215719 10 C py + 6 -0.172962 1 C s 27 -0.133739 6 C px + 3 0.130599 1 C px 51 -0.120356 12 H s + 10 -0.119081 2 C s 49 -0.119625 11 H s - Vector 9 Occ=2.000000D+00 E=-4.693343D-01 + Vector 9 Occ=2.000000D+00 E=-4.693361D-01 MO Center= -8.2D-02, 2.9D-01, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.182722 10 C px 49 -0.171982 11 H s - 43 -0.153791 10 C py + 42 0.182717 10 C px 49 -0.171981 11 H s + 43 -0.153796 10 C py 3 -0.144022 1 C px + 14 -0.134702 2 C pz 46 0.128453 10 C px + 12 0.124742 2 C px 50 -0.122688 11 H s + 19 0.116753 3 H s 6 0.112383 1 C s - Vector 10 Occ=2.000000D+00 E=-4.505776D-01 + Vector 10 Occ=2.000000D+00 E=-4.505793D-01 MO Center= 3.8D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.221385 6 C px 30 0.188280 6 C s - 42 -0.175939 10 C px 4 0.169651 1 C py - 12 -0.157483 2 C px + 27 0.221387 6 C px 30 0.188285 6 C s + 42 -0.175952 10 C px 4 0.169641 1 C py + 12 -0.157491 2 C px 51 -0.140751 12 H s + 13 0.138134 2 C py 23 -0.128430 5 H s + 43 -0.128961 10 C py 46 -0.126686 10 C px - Vector 11 Occ=2.000000D+00 E=-4.306782D-01 + Vector 11 Occ=2.000000D+00 E=-4.306797D-01 MO Center= -2.9D-01, -3.6D-01, 9.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.195438 6 C py 5 0.181054 1 C pz - 21 0.169926 4 H s 3 -0.150404 1 C px + 28 0.195445 6 C py 5 0.181039 1 C pz + 21 0.169920 4 H s 3 -0.150403 1 C px + 22 0.145247 4 H s 13 0.142679 2 C py + 44 0.140235 10 C pz 9 0.135584 1 C pz + 32 0.125381 6 C py 34 -0.124837 7 H s - Vector 12 Occ=2.000000D+00 E=-3.938593D-01 + Vector 12 Occ=2.000000D+00 E=-3.938604D-01 MO Center= -4.0D-01, -3.5D-01, -8.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.272302 1 C pz 9 0.217186 1 C pz - 19 -0.191816 3 H s 20 -0.173813 3 H s - 28 -0.159205 6 C py + 5 0.272309 1 C pz 9 0.217192 1 C pz + 19 -0.191821 3 H s 20 -0.173818 3 H s + 28 -0.159198 6 C py 43 -0.133402 10 C py + 49 -0.125687 11 H s 34 0.122381 7 H s + 35 0.122393 7 H s 47 -0.121920 10 C py - Vector 13 Occ=2.000000D+00 E=-3.724400D-01 + Vector 13 Occ=2.000000D+00 E=-3.724398D-01 MO Center= -4.8D-01, -3.2D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.277392 1 C py 8 0.224361 1 C py - 23 -0.213237 5 H s 24 -0.201229 5 H s - 42 0.182665 10 C px + 4 0.277397 1 C py 8 0.224365 1 C py + 23 -0.213244 5 H s 24 -0.201236 5 H s + 42 0.182661 10 C px 21 0.143988 4 H s + 51 0.143613 12 H s 52 0.142281 12 H s + 22 0.135680 4 H s 46 0.133981 10 C px - Vector 14 Occ=2.000000D+00 E=-3.465663D-01 + Vector 14 Occ=2.000000D+00 E=-3.465687D-01 MO Center= 2.5D-01, -1.1D-01, 9.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.271063 1 C px 12 -0.262294 2 C px - 27 0.219715 6 C px 7 0.211011 1 C px - 37 0.189302 8 H s 16 -0.177231 2 C px - 36 0.163516 8 H s 52 0.158555 12 H s - 42 0.150534 10 C px + 3 0.271063 1 C px 12 -0.262298 2 C px + 27 0.219713 6 C px 7 0.211010 1 C px + 37 0.189296 8 H s 16 -0.177235 2 C px + 36 0.163513 8 H s 52 0.158554 12 H s + 42 0.150541 10 C px 31 0.143076 6 C px - Vector 15 Occ=2.000000D+00 E=-3.310394D-01 + Vector 15 Occ=2.000000D+00 E=-3.310409D-01 MO Center= 2.3D-01, 1.9D-01, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.250037 2 C py 44 0.229367 10 C pz - 48 0.197804 10 C pz 39 -0.196730 9 H s - 17 0.183651 2 C py 29 0.174331 6 C pz + 13 0.250040 2 C py 44 0.229369 10 C pz + 48 0.197805 10 C pz 39 -0.196728 9 H s + 17 0.183653 2 C py 29 0.174330 6 C pz + 35 0.145235 7 H s 33 0.142912 6 C pz + 43 -0.143191 10 C py 42 0.141348 10 C px - Vector 16 Occ=2.000000D+00 E=-2.098555D-01 + Vector 16 Occ=2.000000D+00 E=-2.098577D-01 MO Center= 6.7D-01, -2.4D-01, 1.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.317179 6 C pz 18 0.310120 2 C pz - 29 0.276361 6 C pz 14 0.271231 2 C pz - 32 0.232111 6 C py 39 0.233041 9 H s - 28 0.211622 6 C py 48 -0.202661 10 C pz - 44 -0.184792 10 C pz + 33 0.317174 6 C pz 18 0.310122 2 C pz + 29 0.276357 6 C pz 14 0.271235 2 C pz + 32 0.232111 6 C py 39 0.233036 9 H s + 28 0.211623 6 C py 48 -0.202661 10 C pz + 44 -0.184793 10 C pz 38 0.119704 9 H s - Vector 17 Occ=0.000000D+00 E= 4.200689D-02 - MO Center= 4.5D-01, -3.7D-01, -4.5D-02, r^2= 2.8D+00 + Vector 17 Occ=0.000000D+00 E= 4.200816D-02 + MO Center= 4.5D-01, -3.7D-01, -4.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.647991 2 C pz 39 0.535114 9 H s - 33 -0.499720 6 C pz 20 0.419367 3 H s - 14 0.355999 2 C pz 32 -0.320281 6 C py - 29 -0.242850 6 C pz 17 0.185536 2 C py - 28 -0.168720 6 C py 9 0.153379 1 C pz + 18 0.648009 2 C pz 39 0.534963 9 H s + 33 -0.499747 6 C pz 20 0.419341 3 H s + 14 0.356008 2 C pz 32 -0.320299 6 C py + 29 -0.242868 6 C pz 17 0.185547 2 C py + 28 -0.168724 6 C py 9 0.153369 1 C pz - Vector 18 Occ=0.000000D+00 E= 5.263003D-02 + Vector 18 Occ=0.000000D+00 E= 5.262524D-02 MO Center= 8.3D-02, 6.4D-01, -9.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.030304 9 H s 45 -0.890858 10 C s - 48 0.627371 10 C pz 50 0.434059 11 H s - 6 -0.295683 1 C s 44 0.277494 10 C pz - 22 0.254093 4 H s 30 -0.241007 6 C s - 46 0.194887 10 C px 20 0.182479 3 H s + 39 1.030385 9 H s 45 -0.890856 10 C s + 48 0.627371 10 C pz 50 0.434040 11 H s + 6 -0.295689 1 C s 44 0.277496 10 C pz + 22 0.254058 4 H s 30 -0.240967 6 C s + 46 0.194891 10 C px 20 0.182541 3 H s - Vector 19 Occ=0.000000D+00 E= 1.350440D-01 + Vector 19 Occ=0.000000D+00 E= 1.350447D-01 MO Center= 1.9D-01, -5.3D-02, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.310781 1 C s 52 -1.015824 12 H s - 24 -0.925165 5 H s 45 0.675649 10 C s - 37 -0.664302 8 H s 30 0.573131 6 C s - 22 -0.532261 4 H s 31 0.474783 6 C px - 46 0.464229 10 C px 35 -0.451330 7 H s + 6 1.310770 1 C s 52 -1.015859 12 H s + 24 -0.925159 5 H s 45 0.675689 10 C s + 37 -0.664291 8 H s 30 0.573126 6 C s + 22 -0.532264 4 H s 31 0.474773 6 C px + 46 0.464240 10 C px 35 -0.451319 7 H s - Vector 20 Occ=0.000000D+00 E= 1.682297D-01 + Vector 20 Occ=0.000000D+00 E= 1.682282D-01 MO Center= -2.8D-01, 6.3D-01, -6.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.081556 11 H s 22 0.878744 4 H s - 52 -0.858317 12 H s 46 0.815117 10 C px - 7 0.727485 1 C px 6 -0.560637 1 C s - 48 -0.473542 10 C pz 20 0.449831 3 H s - 35 0.443936 7 H s 37 -0.431028 8 H s + 50 1.081691 11 H s 22 0.878881 4 H s + 52 -0.858236 12 H s 46 0.815130 10 C px + 7 0.727476 1 C px 6 -0.560613 1 C s + 48 -0.473577 10 C pz 20 0.449779 3 H s + 35 0.443726 7 H s 37 -0.430874 8 H s - Vector 21 Occ=0.000000D+00 E= 1.726186D-01 + Vector 21 Occ=0.000000D+00 E= 1.726189D-01 MO Center= -3.5D-01, -7.5D-01, 5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.049856 4 H s 24 0.966839 5 H s - 8 0.956477 1 C py 35 0.902359 7 H s - 37 -0.671572 8 H s 32 0.587570 6 C py - 6 0.459749 1 C s 33 -0.365893 6 C pz - 47 0.327899 10 C py 4 0.256371 1 C py + 22 -1.049690 4 H s 24 0.966826 5 H s + 8 0.956454 1 C py 35 0.902447 7 H s + 37 -0.671644 8 H s 32 0.587600 6 C py + 6 0.459700 1 C s 33 -0.365930 6 C pz + 47 0.327816 10 C py 4 0.256367 1 C py - Vector 22 Occ=0.000000D+00 E= 1.844618D-01 + Vector 22 Occ=0.000000D+00 E= 1.844584D-01 MO Center= -6.7D-01, 3.3D-01, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.678997 1 C s 45 -1.223001 10 C s - 50 1.222479 11 H s 20 -0.996217 3 H s - 24 -0.667546 5 H s 47 -0.616815 10 C py - 52 0.618265 12 H s 22 -0.527128 4 H s - 48 -0.357583 10 C pz 30 -0.335130 6 C s + 6 1.678978 1 C s 45 -1.223080 10 C s + 50 1.222430 11 H s 20 -0.996184 3 H s + 24 -0.667560 5 H s 47 -0.616805 10 C py + 52 0.618402 12 H s 22 -0.527206 4 H s + 48 -0.357571 10 C pz 30 -0.334955 6 C s - Vector 23 Occ=0.000000D+00 E= 2.030147D-01 + Vector 23 Occ=0.000000D+00 E= 2.030169D-01 MO Center= 1.3D+00, -1.6D-01, 4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.832402 6 C s 45 -1.247375 10 C s - 37 -1.209301 8 H s 35 -1.044850 7 H s - 52 0.756830 12 H s 6 -0.597185 1 C s - 50 0.546276 11 H s 31 0.391243 6 C px - 15 0.384010 2 C s 16 -0.352128 2 C px + 30 1.832371 6 C s 45 -1.247347 10 C s + 37 -1.209290 8 H s 35 -1.044871 7 H s + 52 0.756803 12 H s 6 -0.597343 1 C s + 50 0.546179 11 H s 31 0.391272 6 C px + 15 0.384240 2 C s 16 -0.352149 2 C px - Vector 24 Occ=0.000000D+00 E= 2.106776D-01 + Vector 24 Occ=0.000000D+00 E= 2.106777D-01 MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.503338 3 H s 9 1.304988 1 C pz - 22 -0.903805 4 H s 24 -0.746023 5 H s - 15 0.635920 2 C s 30 -0.532893 6 C s - 45 -0.497953 10 C s 18 -0.387619 2 C pz - 5 0.335402 1 C pz 50 0.315403 11 H s + 20 1.503305 3 H s 9 1.304970 1 C pz + 22 -0.903827 4 H s 24 -0.746023 5 H s + 15 0.635893 2 C s 30 -0.533240 6 C s + 45 -0.497685 10 C s 18 -0.387589 2 C pz + 5 0.335396 1 C pz 50 0.315265 11 H s Vector 25 Occ=0.000000D+00 E= 2.425812D-01 MO Center= 2.0D-01, -1.9D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.969907 5 H s 35 -0.933167 7 H s - 52 -0.899475 12 H s 46 0.878036 10 C px - 50 0.866679 11 H s 37 0.788734 8 H s - 22 -0.691070 4 H s 7 -0.683230 1 C px - 32 -0.596484 6 C py 6 -0.575199 1 C s + 24 0.969932 5 H s 35 -0.933191 7 H s + 52 -0.899468 12 H s 46 0.877993 10 C px + 50 0.866567 11 H s 37 0.788768 8 H s + 22 -0.691039 4 H s 7 -0.683271 1 C px + 32 -0.596489 6 C py 6 -0.575271 1 C s - Vector 26 Occ=0.000000D+00 E= 2.649926D-01 + Vector 26 Occ=0.000000D+00 E= 2.649916D-01 MO Center= -3.5D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.931363 2 C s 6 -1.140133 1 C s - 7 -0.983857 1 C px 45 -0.957853 10 C s - 47 0.896457 10 C py 8 -0.788051 1 C py - 30 -0.777538 6 C s 16 -0.743576 2 C px - 35 0.629375 7 H s 31 0.552223 6 C px + 15 2.931360 2 C s 6 -1.140066 1 C s + 7 -0.983823 1 C px 45 -0.957889 10 C s + 47 0.896506 10 C py 8 -0.788046 1 C py + 30 -0.777595 6 C s 16 -0.743539 2 C px + 35 0.629407 7 H s 31 0.552192 6 C px - Vector 27 Occ=0.000000D+00 E= 3.597213D-01 + Vector 27 Occ=0.000000D+00 E= 3.597202D-01 MO Center= 3.2D-01, 2.1D-01, -7.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.974774 2 C py 45 -1.808253 10 C s - 47 1.672629 10 C py 16 1.523124 2 C px - 32 -1.296240 6 C py 15 1.239037 2 C s - 7 1.173510 1 C px 6 1.068393 1 C s - 37 1.020829 8 H s 35 -1.008751 7 H s + 17 1.974762 2 C py 45 -1.808166 10 C s + 47 1.672568 10 C py 16 1.523110 2 C px + 32 -1.296264 6 C py 15 1.238868 2 C s + 7 1.173543 1 C px 6 1.068410 1 C s + 37 1.020895 8 H s 35 -1.008817 7 H s - Vector 28 Occ=0.000000D+00 E= 4.390370D-01 + Vector 28 Occ=0.000000D+00 E= 4.390386D-01 MO Center= 9.9D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.796371 6 C s 16 -2.479503 2 C px - 31 -2.465104 6 C px 15 -2.025360 2 C s - 17 1.695207 2 C py 32 1.096433 6 C py - 18 -1.017845 2 C pz 46 0.892450 10 C px - 8 -0.859641 1 C py 33 -0.846427 6 C pz + 30 2.796399 6 C s 16 -2.479529 2 C px + 31 -2.465129 6 C px 15 -2.025453 2 C s + 17 1.695149 2 C py 32 1.096435 6 C py + 18 -1.017866 2 C pz 46 0.892434 10 C px + 8 -0.859638 1 C py 33 -0.846480 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.437782D-01 + Vector 29 Occ=0.000000D+00 E= 6.437776D-01 MO Center= -5.4D-01, 7.2D-02, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.617090 1 C py 46 -0.580582 10 C px - 4 -0.466412 1 C py 42 0.444326 10 C px - 23 0.389118 5 H s 9 -0.378210 1 C pz - 47 -0.344148 10 C py 15 -0.318559 2 C s - 43 0.305265 10 C py 51 0.301065 12 H s + 8 0.617055 1 C py 46 -0.580575 10 C px + 4 -0.466407 1 C py 42 0.444331 10 C px + 23 0.389112 5 H s 9 -0.378199 1 C pz + 47 -0.344174 10 C py 15 -0.318565 2 C s + 43 0.305275 10 C py 51 0.301070 12 H s + + Vector 30 Occ=0.000000D+00 E= 6.821480D-01 + MO Center= -2.5D-01, -4.0D-01, 3.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.874251 1 C px 3 -0.633802 1 C px + 16 0.541382 2 C px 46 -0.509956 10 C px + 32 -0.486395 6 C py 47 0.371874 10 C py + 9 -0.328289 1 C pz 43 -0.315730 10 C py + 6 0.306549 1 C s 34 -0.299674 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.184563D-01 + MO Center= -2.9D-01, -4.4D-01, 3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.644449 1 C py 9 0.620192 1 C pz + 7 0.573202 1 C px 16 0.461737 2 C px + 14 -0.385654 2 C pz 3 -0.379320 1 C px + 19 0.375156 3 H s 33 0.376516 6 C pz + 48 0.376297 10 C pz 5 -0.360443 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293296D-01 + MO Center= 2.2D-01, 2.5D-01, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.862888 10 C py 16 -0.673669 2 C px + 9 0.536409 1 C pz 15 0.514377 2 C s + 43 -0.488964 10 C py 29 -0.469595 6 C pz + 7 -0.465539 1 C px 44 0.455986 10 C pz + 30 0.407141 6 C s 33 0.400121 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.818871D-01 + MO Center= 3.1D-01, 3.3D-01, -8.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.847687 10 C pz 47 0.785038 10 C py + 18 -0.745645 2 C pz 33 0.681549 6 C pz + 44 -0.649174 10 C pz 29 -0.545656 6 C pz + 8 -0.467843 1 C py 30 0.441529 6 C s + 16 -0.373810 2 C px 17 0.329459 2 C py + + Vector 34 Occ=0.000000D+00 E= 7.988449D-01 + MO Center= 1.3D-01, 3.6D-01, -3.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.029363 2 C pz 9 -0.872740 1 C pz + 39 0.769774 9 H s 16 0.698745 2 C px + 30 -0.642731 6 C s 38 -0.567091 9 H s + 45 0.547951 10 C s 32 0.437004 6 C py + 51 -0.421949 12 H s 7 -0.404422 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.128471D-01 + MO Center= 5.8D-01, 8.8D-03, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.630038 2 C px 48 -0.620659 10 C pz + 30 -0.593443 6 C s 47 -0.583409 10 C py + 33 0.523155 6 C pz 39 -0.520955 9 H s + 17 -0.493743 2 C py 28 -0.476831 6 C py + 29 -0.476144 6 C pz 44 0.462457 10 C pz + + Vector 36 Occ=0.000000D+00 E= 8.607455D-01 + MO Center= 3.7D-01, -4.1D-01, 3.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.042975 2 C py 18 -0.902671 2 C pz + 47 0.826701 10 C py 34 0.583991 7 H s + 7 0.558328 1 C px 13 -0.528937 2 C py + 14 0.491758 2 C pz 31 -0.440544 6 C px + 45 -0.439564 10 C s 39 -0.386113 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.676759D-01 + MO Center= 5.6D-01, -3.4D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.905074 2 C px 7 0.741688 1 C px + 12 -0.683730 2 C px 36 -0.577304 8 H s + 31 0.573079 6 C px 17 0.465461 2 C py + 48 -0.414250 10 C pz 27 -0.389036 6 C px + 33 0.383785 6 C pz 39 -0.338249 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.096525D-01 + MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.582191 2 C py 8 -1.226959 1 C py + 48 -0.714976 10 C pz 30 0.708013 6 C s + 22 0.673849 4 H s 16 -0.668941 2 C px + 45 -0.654494 10 C s 7 0.642490 1 C px + 9 -0.617956 1 C pz 39 -0.593058 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.794212D-01 + MO Center= 5.3D-01, 4.3D-01, -3.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.267286 10 C px 16 -1.128913 2 C px + 52 -0.999239 12 H s 37 -0.770777 8 H s + 6 -0.729498 1 C s 32 0.670672 6 C py + 39 0.663414 9 H s 18 0.574451 2 C pz + 31 0.570887 6 C px 42 -0.559771 10 C px + + Vector 40 Occ=0.000000D+00 E= 1.003201D+00 + MO Center= -6.9D-01, -4.8D-01, -1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.117958 1 C pz 8 1.067081 1 C py + 24 1.003464 5 H s 17 -0.820374 2 C py + 20 -0.793190 3 H s 45 0.773804 10 C s + 7 -0.698889 1 C px 46 0.653243 10 C px + 5 0.604388 1 C pz 18 0.577870 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.026204D+00 + MO Center= -1.0D-01, 5.5D-01, 5.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.067259 11 H s 46 0.953819 10 C px + 32 0.864975 6 C py 16 -0.854880 2 C px + 49 -0.721143 11 H s 35 0.639279 7 H s + 18 -0.597211 2 C pz 6 -0.574660 1 C s + 52 -0.569908 12 H s 30 0.487520 6 C s + + Vector 42 Occ=0.000000D+00 E= 1.065215D+00 + MO Center= 2.7D-01, -2.1D-01, 2.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.126970 8 H s 32 1.040985 6 C py + 35 0.987622 7 H s 46 -0.874073 10 C px + 22 0.867638 4 H s 31 0.810759 6 C px + 50 -0.764100 11 H s 52 0.738741 12 H s + 8 -0.680704 1 C py 20 -0.564694 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.079623D+00 + MO Center= -5.3D-01, -5.2D-01, -9.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.054641 3 H s 22 -0.823333 4 H s + 37 -0.768587 8 H s 35 0.672673 7 H s + 19 -0.665080 3 H s 21 0.650093 4 H s + 32 0.576868 6 C py 33 -0.524337 6 C pz + 9 0.520586 1 C pz 39 -0.519714 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.091921D+00 + MO Center= -8.0D-01, -7.2D-01, 2.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.910322 5 H s 24 -0.773986 5 H s + 46 0.749135 10 C px 21 -0.493764 4 H s + 31 -0.494407 6 C px 32 -0.487935 6 C py + 19 -0.407615 3 H s 20 0.406082 3 H s + 22 0.387052 4 H s 51 -0.353908 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.138040D+00 + MO Center= -5.3D-01, 3.3D-01, -6.6D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.264593 2 C py 47 1.157846 10 C py + 52 -0.848303 12 H s 50 -0.815441 11 H s + 24 0.771478 5 H s 49 0.667394 11 H s + 16 -0.589825 2 C px 30 0.574695 6 C s + 46 0.555213 10 C px 22 0.523944 4 H s + + Vector 46 Occ=0.000000D+00 E= 1.140245D+00 + MO Center= 5.2D-01, -2.7D-01, 2.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.992314 6 C px 35 -0.987756 7 H s + 24 0.783046 5 H s 47 -0.742508 10 C py + 37 -0.715404 8 H s 17 -0.676098 2 C py + 32 -0.670610 6 C py 51 -0.627676 12 H s + 16 0.605801 2 C px 33 0.608143 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.219366D+00 + MO Center= 2.4D-01, 3.4D-01, -2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.080394 2 C px 30 -1.896752 6 C s + 45 1.166629 10 C s 31 1.155304 6 C px + 46 -1.149566 10 C px 17 -1.103866 2 C py + 15 0.867341 2 C s 6 0.855866 1 C s + 18 0.815786 2 C pz 12 -0.662400 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.460696D+00 + MO Center= 4.0D-01, -4.4D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.616051 6 C s 16 -1.720172 2 C px + 26 -1.232052 6 C s 11 -0.822100 2 C s + 45 0.818275 10 C s 37 -0.743699 8 H s + 2 -0.674916 1 C s 7 -0.643181 1 C px + 32 0.615796 6 C py 15 0.556046 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.495090D+00 + MO Center= 7.4D-01, -5.1D-01, 2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.468365 2 C py 45 -2.426398 10 C s + 32 -1.951265 6 C py 16 1.763865 2 C px + 6 1.682844 1 C s 18 -1.561600 2 C pz + 31 -1.422750 6 C px 30 1.128227 6 C s + 33 1.040270 6 C pz 35 -0.901231 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.761441D+00 + MO Center= 1.9D-01, 3.6D-01, -1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.129516 10 C s 6 2.361391 1 C s + 41 -1.530827 10 C s 30 -1.507509 6 C s + 15 -1.339860 2 C s 2 -0.975477 1 C s + 16 0.937452 2 C px 26 0.784997 6 C s + 47 -0.616522 10 C py 52 -0.613676 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.829578D+00 + MO Center= 4.3D-01, -7.2D-02, 1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.657957 2 C s 30 -3.655173 6 C s + 45 -2.561911 10 C s 16 1.877151 2 C px + 11 -1.578753 2 C s 6 1.165331 1 C s + 26 1.012706 6 C s 32 -0.905397 6 C py + 31 0.781214 6 C px 41 0.725710 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.041482D+00 + MO Center= -6.6D-01, -2.9D-01, -8.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.684292 1 C s 15 -2.438758 2 C s + 45 -2.091847 10 C s 17 1.669394 2 C py + 2 -1.653203 1 C s 16 1.374192 2 C px + 41 0.977363 10 C s 11 0.955319 2 C s + 7 0.899644 1 C px 30 0.879217 6 C s center of mass -------------- - x = 0.13146535 y = -0.18539442 z = 0.07024028 + x = 0.13147191 y = -0.18539730 z = 0.07023835 moments of inertia (a.u.) ------------------ - 198.257944812588 -21.654521114968 -15.117961720329 - -21.654521114968 231.733570171955 60.844296079491 - -15.117961720329 60.844296079491 344.384291903158 + 198.257977894628 -21.654417421282 -15.118653124902 + -21.654417421282 231.734040629716 60.844474677447 + -15.118653124902 60.844474677447 344.383719131607 Multipole analysis of the density --------------------------------- @@ -7824,182 +11688,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.250998 -1.778795 -1.778795 3.306592 - 1 0 1 0 0.142721 3.009307 3.009307 -5.875894 - 1 0 0 1 -0.050157 -0.912266 -0.912266 1.774374 + 1 1 0 0 -0.250954 -1.778857 -1.778857 3.306759 + 1 0 1 0 0.142662 3.009315 3.009315 -5.875968 + 1 0 0 1 -0.050139 -0.912232 -0.912232 1.774325 - 2 2 0 0 -19.538478 -71.228752 -71.228752 122.919026 - 2 1 1 0 0.663819 -6.907436 -6.907436 14.478691 - 2 1 0 1 -0.260354 -4.585672 -4.585672 8.910989 - 2 0 2 0 -19.443937 -60.614087 -60.614087 101.784237 - 2 0 1 1 -0.038566 19.010906 19.010906 -38.060377 - 2 0 0 2 -20.881666 -26.302721 -26.302721 31.723777 + 2 2 0 0 -19.538288 -71.228634 -71.228634 122.918981 + 2 1 1 0 0.663758 -6.907412 -6.907412 14.478581 + 2 1 0 1 -0.260371 -4.585849 -4.585849 8.911327 + 2 0 2 0 -19.443854 -60.613938 -60.613938 101.784022 + 2 0 1 1 -0.038532 19.010926 19.010926 -38.060384 + 2 0 0 2 -20.881606 -26.302817 -26.302817 31.724028 - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.284532 -1.505672 0.315607 -0.004527 -0.005216 -0.006160 - 2 C 0.255643 -0.193444 0.140236 -0.012842 0.040703 -0.068543 - 3 H -2.895148 -2.133986 -1.527291 0.003884 0.003005 0.012074 - 4 H -3.721487 -0.237085 1.037130 0.006231 -0.006399 -0.003032 - 5 H -2.202401 -3.135448 1.546103 -0.002553 0.006592 -0.004429 - 6 C 2.388226 -1.322098 0.885952 -0.003837 -0.004217 -0.017339 - 7 H 2.389348 -2.952992 2.091246 0.000539 0.015242 0.006355 - 8 H 4.182277 -0.335234 0.746382 -0.000901 -0.000399 -0.000152 - 9 H 0.383846 0.687727 -2.935477 0.021641 -0.081258 -0.010238 - 10 C 0.318941 2.270033 -0.980704 -0.021914 0.030397 0.076368 - 11 H -1.084551 3.596125 -0.307531 0.014765 0.000456 0.019821 - 12 H 2.185040 3.142087 -1.042734 -0.000485 0.001094 -0.004724 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -156.29425120742536 - neb: sum0,sum0_old= 4.1788267983704476E-002 4.2782385720029764E-002 1 T 1.0000000000000002E-002 - - neb: Path Energy # 3 - ---------------------------- - neb: 1 -156.37324321641793 - neb: 2 -156.29449982088363 - neb: 3 -156.17239024138632 - neb: 4 -156.29425120742536 - neb: 5 -156.37324274043999 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 12 - energy= -156.37324321641793 -C -1.300280 -0.634751 0.116911 -C 0.005174 0.129343 0.001902 -H -1.454897 -1.265552 -0.768832 -H -2.152852 0.043728 0.214701 -H -1.280033 -1.299489 0.991016 -C 1.245583 -0.732863 -0.136895 -H 1.348056 -1.399920 0.729643 -H 2.149766 -0.122068 -0.215375 -H 1.173544 -1.367715 -1.030273 -C 0.058497 1.462640 0.021371 -H -0.837380 2.067801 0.121336 -H 0.999949 1.996997 -0.061952 - 12 - energy= -156.29449982088363 -C -1.269623 -0.688999 0.133953 -C 0.047386 0.053801 0.027091 -H -1.480784 -1.219955 -0.782322 -H -2.091389 -0.012948 0.326963 -H -1.241482 -1.420537 0.933179 -C 1.251376 -0.721954 0.062534 -H 1.319665 -1.454961 0.855082 -H 2.170986 -0.140453 -0.010183 -H 0.850584 -0.789860 -1.203574 -C 0.095262 1.376343 -0.158223 -H -0.749369 2.012901 0.025680 -H 1.052515 1.884772 -0.226627 - 12 - energy= -156.17239024138632 -C -1.239506 -0.743040 0.150410 -C 0.091915 -0.025084 0.046839 -H -1.506587 -1.174687 -0.795227 -H -2.030371 -0.069056 0.437955 -H -1.203371 -1.539934 0.875785 -C 1.258922 -0.711669 0.266931 -H 1.292056 -1.509215 0.981426 -H 2.192254 -0.158927 0.192428 -H 0.525668 -0.213284 -1.377349 -C 0.131743 1.290784 -0.338174 -H -0.662080 1.958371 -0.068237 -H 1.104484 1.773891 -0.389236 - 12 - energy= -156.29425120742536 -C -1.208922 -0.796767 0.167012 -C 0.135281 -0.102366 0.074210 -H -1.532045 -1.129256 -0.808207 -H -1.969325 -0.125460 0.548825 -H -1.165460 -1.659207 0.818162 -C 1.263794 -0.699624 0.468826 -H 1.264388 -1.562655 1.106639 -H 2.213165 -0.177398 0.394968 -H 0.203122 0.363929 -1.553387 -C 0.168776 1.201249 -0.518966 -H -0.573920 1.902987 -0.162738 -H 1.156273 1.662720 -0.551791 - 12 - energy= -156.37324274043999 -C -1.178322 -0.851261 0.183347 -C 0.178548 -0.178682 0.094844 -H -1.557872 -1.083366 -0.820835 -H -1.907290 -0.182737 0.660910 -H -1.127031 -1.779630 0.759779 -C 1.269193 -0.688291 0.670774 -H 1.236190 -1.616100 1.233710 -H 2.234331 -0.196026 0.600062 -H -0.121406 0.939921 -1.729969 -C 0.205069 1.115551 -0.696073 -H -0.484929 1.848265 -0.256349 -H 1.208645 1.550506 -0.716648 - - neb: imax,Gmax= 114 6.5573335718674505E-002 - - NEB Method - algorithm = 0 - maxiter = 5 - nbeads = 5 - nhist = 10 - natoms = 12 - stepsize = 0.100E-01 - trust = 0.100E+00 - kbeads = 0.100E-02 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 3 -156.283615 -156.294500 -156.373243 -156.172390 0.65573 0.01136 0.00047 0.01221 676.1 - ok - - neb: iteration # 4 4 - neb: using fixed point - neb: ||,= 0.20636224145929088 0.18589641264508075 - neb: running internal beads - neb: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -8014,9 +11714,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -8045,7 +11745,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -8057,315 +11757,836 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.284524 -1.505670 0.315601 -0.004525 -0.005214 -0.006161 + 2 C 0.255659 -0.193464 0.140222 -0.012835 0.040694 -0.068541 + 3 H -2.895153 -2.133985 -1.527295 0.003884 0.003004 0.012074 + 4 H -3.721486 -0.237084 1.037134 0.006228 -0.006399 -0.003031 + 5 H -2.202400 -3.135447 1.546098 -0.002553 0.006591 -0.004428 + 6 C 2.388233 -1.322091 0.885971 -0.003834 -0.004216 -0.017334 + 7 H 2.389344 -2.952981 2.091236 0.000538 0.015247 0.006351 + 8 H 4.182264 -0.335239 0.746388 -0.000908 -0.000402 -0.000152 + 9 H 0.383841 0.687719 -2.935478 0.021640 -0.081256 -0.010238 + 10 C 0.318943 2.270028 -0.980714 -0.021907 0.030395 0.076362 + 11 H -1.084555 3.596140 -0.307506 0.014759 0.000462 0.019823 + 12 H 2.185037 3.142085 -1.042740 -0.000487 0.001094 -0.004724 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.29425148054247 + neb: sum0a,sum0b,sum0,sum0_old= 4.2755505511203523E-002 4.1777606360406706E-002 4.1777606360406706E-002 4.2755505511203523E-002 1 T 1.0000000000000002E-002 + neb: imax,Gmax= 114 6.5570714376463834E-002 + + neb: Path Energy # 3 + neb: ---------------------------- + neb: 1 -156.37324303475660 + neb: 2 -156.29450400010489 + neb: 3 -156.17239142894090 + neb: 4 -156.29425148054247 + neb: 5 -156.37324255931964 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: * * + neb: + neb: + neb: + neb: + neb: + neb: + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.300E+01 0.500E+01 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 12 +energy= -156.373243 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 +energy= -156.294504 +C -1.269619 -0.689001 0.133945 +C 0.047380 0.053813 0.027073 +H -1.480784 -1.219957 -0.782320 +H -2.091386 -0.012950 0.326963 +H -1.241481 -1.420538 0.933183 +C 1.251365 -0.721957 0.062506 +H 1.319668 -1.454959 0.855108 +H 2.170989 -0.140455 -0.010181 +H 0.850581 -0.789853 -1.203565 +C 0.095266 1.376350 -0.158208 +H -0.749360 2.012891 0.025675 +H 1.052508 1.884766 -0.226626 + 12 +energy= -156.172391 +C -1.239506 -0.743040 0.150407 +C 0.091909 -0.025088 0.046828 +H -1.506584 -1.174686 -0.795228 +H -2.030369 -0.069054 0.437956 +H -1.203368 -1.539932 0.875787 +C 1.258924 -0.711668 0.266928 +H 1.292052 -1.509206 0.981428 +H 2.192248 -0.158925 0.192428 +H 0.525666 -0.213282 -1.377341 +C 0.131748 1.290785 -0.338172 +H -0.662075 1.958364 -0.068233 +H 1.104481 1.773885 -0.389235 + 12 +energy= -156.294251 +C -1.208918 -0.796766 0.167009 +C 0.135289 -0.102377 0.074202 +H -1.532048 -1.129256 -0.808209 +H -1.969325 -0.125459 0.548828 +H -1.165460 -1.659207 0.818160 +C 1.263798 -0.699620 0.468836 +H 1.264386 -1.562649 1.106634 +H 2.213158 -0.177401 0.394971 +H 0.203120 0.363925 -1.553388 +C 0.168778 1.201247 -0.518971 +H -0.573922 1.902994 -0.162725 +H 1.156271 1.662719 -0.551794 + 12 +energy= -156.373243 +C -1.178322 -0.851261 0.183347 +C 0.178548 -0.178682 0.094844 +H -1.557872 -1.083366 -0.820835 +H -1.907290 -0.182737 0.660910 +H -1.127031 -1.779630 0.759779 +C 1.269193 -0.688291 0.670774 +H 1.236190 -1.616100 1.233710 +H 2.234331 -0.196026 0.600062 +H -0.121406 0.939921 -1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 5 + nbeads = 5 + nhist = 10 + natoms = 12 + system type = 0 + stepsize = 0.100E-01 + trust = 0.100E+00 + kbeads = 0.100E-02 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 3 -156.283616 -156.294504 -156.373243 -156.172391 0.06557 0.01523 0.00062 0.00120 9.9 + + + it,converged= 3 F + neb: iteration # 4 + neb: using fixed point + neb: ||,= 0.20581610022876301 0.18551443533977455 + neb: taking fixed point step, running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 46.6 - Time prior to 1st pass: 46.6 + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216105 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152472 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2950737861 -2.77D+02 9.91D-05 1.66D-05 47.2 - d= 0,ls=0.0,diis 2 -156.2950772660 -3.48D-06 2.00D-05 3.70D-07 47.5 - d= 0,ls=0.0,diis 3 -156.2950772752 -9.23D-09 1.03D-05 4.30D-07 47.8 - d= 0,ls=0.0,diis 4 -156.2950773265 -5.12D-08 3.67D-06 2.27D-08 48.1 - d= 0,ls=0.0,diis 5 -156.2950773292 -2.75D-09 1.08D-06 5.43D-09 48.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2950773299 -6.96D-10 2.55D-07 9.37D-11 48.6 - d= 0,ls=0.0,diis 7 -156.2950773299 -1.71D-11 1.10D-07 6.92D-12 48.9 + d= 0,ls=0.0,diis 1 -156.2950774774 -2.77D+02 9.87D-05 1.66D-05 10.2 + d= 0,ls=0.0,diis 2 -156.2950809590 -3.48D-06 1.95D-05 3.57D-07 10.2 + d= 0,ls=0.0,diis 3 -156.2950809611 -2.02D-09 1.10D-05 4.73D-07 10.2 + d= 0,ls=0.0,diis 4 -156.2950810171 -5.61D-08 3.85D-06 2.84D-08 10.3 - Total DFT energy = -156.295077329918 - One electron energy = -448.264123368432 - Coulomb energy = 195.386233125174 - Exchange-Corr. energy = -24.592978917467 - Nuclear repulsion energy = 121.175791830806 + Total DFT energy = -156.295081017149 + One electron energy = -448.264519720471 + Coulomb energy = 195.386329024766 + Exchange-Corr. energy = -24.592983143936 + Nuclear repulsion energy = 121.176092822492 - Numeric. integr. density = 31.999977581051 + Numeric. integr. density = 31.999977592135 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013161D+01 + MO Center= 1.2D+00, -7.0D-01, 6.0D-02, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.970373 6 C s 10 -0.175150 2 C s + 26 0.109493 6 C s 30 -0.090421 6 C s + 15 0.033550 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.012997D+01 + MO Center= 8.4D-02, 3.0D-02, 2.9D-02, r^2= 9.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.970245 2 C s 25 0.175252 6 C s + 11 0.109709 2 C s 15 -0.094391 2 C s + 45 0.031823 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011169D+01 + MO Center= -1.3D+00, -6.9D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986038 1 C s 2 0.112747 1 C s + 6 -0.095993 1 C s + Vector 4 Occ=2.000000D+00 E=-1.008410D+01 MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985432 10 C s + 40 0.985432 10 C s 41 0.106860 10 C s + 45 -0.081631 10 C s - Vector 5 Occ=2.000000D+00 E=-8.249433D-01 + Vector 5 Occ=2.000000D+00 E=-8.249483D-01 MO Center= 1.9D-01, -9.5D-02, -1.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363329 2 C s 30 0.260165 6 C s - 6 0.192940 1 C s 11 0.168984 2 C s - 10 -0.167099 2 C s 45 0.155474 10 C s + 15 0.363332 2 C s 30 0.260163 6 C s + 6 0.192928 1 C s 11 0.168986 2 C s + 10 -0.167100 2 C s 45 0.155480 10 C s + 25 -0.116072 6 C s 26 0.115602 6 C s + 41 0.097099 10 C s 2 0.089423 1 C s Vector 6 Occ=2.000000D+00 E=-6.995625D-01 MO Center= -5.0D-01, -5.9D-01, 9.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.540811 1 C s 30 -0.353076 6 C s - 1 -0.177431 1 C s 2 0.167705 1 C s - 12 -0.159596 2 C px + 6 0.540812 1 C s 30 -0.353072 6 C s + 1 -0.177432 1 C s 2 0.167706 1 C s + 12 -0.159596 2 C px 25 0.117620 6 C s + 26 -0.112521 6 C s 21 0.107173 4 H s + 19 0.103902 3 H s 23 0.100776 5 H s - Vector 7 Occ=2.000000D+00 E=-6.717403D-01 + Vector 7 Occ=2.000000D+00 E=-6.717457D-01 MO Center= 2.3D-01, 4.9D-01, -1.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.422454 10 C s 30 -0.332477 6 C s - 13 0.208991 2 C py 41 0.179510 10 C s - 40 -0.172334 10 C s 6 -0.164506 1 C s + 45 0.422444 10 C s 30 -0.332487 6 C s + 13 0.209000 2 C py 41 0.179509 10 C s + 40 -0.172333 10 C s 6 -0.164503 1 C s + 25 0.109505 6 C s 26 -0.107307 6 C s + 15 0.104483 2 C s 49 0.104616 11 H s - Vector 8 Occ=2.000000D+00 E=-5.246764D-01 + Vector 8 Occ=2.000000D+00 E=-5.246773D-01 MO Center= 3.9D-01, 4.4D-02, 8.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.456462 2 C s 30 -0.271607 6 C s - 45 -0.251805 10 C s 27 -0.189710 6 C px - 6 -0.173262 1 C s 43 -0.161080 10 C py + 15 0.456457 2 C s 30 -0.271617 6 C s + 45 -0.251798 10 C s 27 -0.189710 6 C px + 6 -0.173265 1 C s 43 -0.161081 10 C py + 3 0.141586 1 C px 36 -0.120256 8 H s + 10 -0.119162 2 C s 34 -0.119313 7 H s - Vector 9 Occ=2.000000D+00 E=-4.692573D-01 + Vector 9 Occ=2.000000D+00 E=-4.692588D-01 MO Center= 3.0D-01, -3.9D-01, 4.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.207010 6 C pz 34 0.171978 7 H s - 28 -0.161994 6 C py 12 -0.158888 2 C px - 33 0.156561 6 C pz + 29 0.207017 6 C pz 34 0.171968 7 H s + 28 -0.161961 6 C py 12 -0.158890 2 C px + 33 0.156567 6 C pz 42 -0.148851 10 C px + 3 0.126994 1 C px 16 -0.123576 2 C px + 35 0.122710 7 H s 4 0.119094 1 C py - Vector 10 Occ=2.000000D+00 E=-4.505053D-01 + Vector 10 Occ=2.000000D+00 E=-4.505068D-01 MO Center= 1.1D-01, 3.1D-01, 1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.240233 10 C py 13 0.224277 2 C py - 27 0.203856 6 C px 45 -0.188180 10 C s - 17 0.167006 2 C py 4 0.155448 1 C py + 43 -0.240254 10 C py 13 0.224296 2 C py + 27 0.203855 6 C px 45 -0.188191 10 C s + 17 0.167024 2 C py 4 0.155397 1 C py + 36 0.140922 8 H s 31 0.132696 6 C px + 3 -0.130742 1 C px 21 0.128620 4 H s - Vector 11 Occ=2.000000D+00 E=-4.307235D-01 + Vector 11 Occ=2.000000D+00 E=-4.307268D-01 MO Center= -4.0D-01, -1.6D-01, 3.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.244465 1 C pz 9 0.181197 1 C pz - 42 0.180479 10 C px 23 0.168816 5 H s + 5 0.244438 1 C pz 9 0.181176 1 C pz + 42 0.180504 10 C px 23 0.168815 5 H s + 12 0.143689 2 C px 24 0.144241 5 H s + 49 -0.126109 11 H s 14 0.121521 2 C pz + 39 -0.120525 9 H s 46 0.118785 10 C px - Vector 12 Occ=2.000000D+00 E=-3.939993D-01 + Vector 12 Occ=2.000000D+00 E=-3.940033D-01 MO Center= -4.1D-01, -3.4D-01, -8.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.247066 1 C pz 9 0.196620 1 C pz - 19 -0.192564 3 H s 29 -0.186977 6 C pz - 20 -0.174553 3 H s 33 -0.167440 6 C pz + 5 0.247089 1 C pz 9 0.196638 1 C pz + 19 -0.192579 3 H s 29 -0.186972 6 C pz + 20 -0.174565 3 H s 33 -0.167436 6 C pz + 43 0.147460 10 C py 4 0.127274 1 C py + 34 -0.125645 7 H s 42 -0.123580 10 C px - Vector 13 Occ=2.000000D+00 E=-3.723737D-01 + Vector 13 Occ=2.000000D+00 E=-3.723706D-01 MO Center= -5.0D-01, -2.9D-01, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229033 1 C py 21 0.212460 4 H s - 3 -0.201934 1 C px 22 0.200451 4 H s - 27 -0.199074 6 C px 8 0.185565 1 C py - 7 -0.164921 1 C px + 4 0.229052 1 C py 21 0.212452 4 H s + 3 -0.201905 1 C px 22 0.200443 4 H s + 27 -0.199047 6 C px 8 0.185582 1 C py + 7 -0.164899 1 C px 23 -0.145806 5 H s + 36 -0.142723 8 H s 42 0.142624 10 C px - Vector 14 Occ=2.000000D+00 E=-3.466610D-01 + Vector 14 Occ=2.000000D+00 E=-3.466630D-01 MO Center= 1.0D-01, 1.5D-01, 1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.216418 1 C px 12 -0.196594 2 C px - 52 0.188432 12 H s 42 0.181732 10 C px - 4 0.174585 1 C py 13 -0.175061 2 C py - 7 0.165028 1 C px 51 0.162759 12 H s - 37 0.159862 8 H s + 3 0.216431 1 C px 12 -0.196587 2 C px + 52 0.188406 12 H s 42 0.181698 10 C px + 4 0.174558 1 C py 13 -0.175064 2 C py + 7 0.165037 1 C px 51 0.162735 12 H s + 37 0.159889 8 H s 46 0.148818 10 C px - Vector 15 Occ=2.000000D+00 E=-3.307874D-01 + Vector 15 Occ=2.000000D+00 E=-3.307866D-01 MO Center= 4.0D-01, -9.8D-02, -8.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.272716 6 C py 32 0.211335 6 C py - 39 -0.196325 9 H s 12 0.170311 2 C px - 14 0.151084 2 C pz + 28 0.272716 6 C py 32 0.211338 6 C py + 39 -0.196308 9 H s 12 0.170338 2 C px + 14 0.151075 2 C pz 50 0.145801 11 H s + 35 -0.136607 7 H s 42 -0.134173 10 C px + 49 0.131606 11 H s 18 0.129335 2 C pz - Vector 16 Occ=2.000000D+00 E=-2.103123D-01 + Vector 16 Occ=2.000000D+00 E=-2.103197D-01 MO Center= 2.5D-01, 5.1D-01, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.389058 10 C pz 44 0.345146 10 C pz - 18 0.293759 2 C pz 14 0.250748 2 C pz - 39 0.231754 9 H s 33 -0.170304 6 C pz + 48 0.389045 10 C pz 44 0.345141 10 C pz + 18 0.293764 2 C pz 14 0.250759 2 C pz + 39 0.231739 9 H s 33 -0.170303 6 C pz + 29 -0.148358 6 C pz 32 -0.125772 6 C py + 38 0.119520 9 H s 28 -0.116943 6 C py - Vector 17 Occ=0.000000D+00 E= 4.200230D-02 + Vector 17 Occ=0.000000D+00 E= 4.200870D-02 MO Center= 2.5D-02, 3.8D-01, -2.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.667626 2 C pz 48 -0.596685 10 C pz - 39 0.505804 9 H s 20 0.416682 3 H s - 14 0.379932 2 C pz 44 -0.296912 10 C pz - 35 -0.163549 7 H s 45 0.159869 10 C s + 18 0.667702 2 C pz 48 -0.596781 10 C pz + 39 0.505290 9 H s 20 0.416598 3 H s + 14 0.379965 2 C pz 44 -0.296961 10 C pz + 35 -0.163768 7 H s 45 0.159946 10 C s + 9 0.142910 1 C pz 24 -0.142184 5 H s - Vector 18 Occ=0.000000D+00 E= 5.375853D-02 + Vector 18 Occ=0.000000D+00 E= 5.375947D-02 MO Center= 8.7D-01, -7.7D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.048226 9 H s 30 -0.897696 6 C s - 33 0.534597 6 C pz 35 0.435484 7 H s - 32 0.392829 6 C py 6 -0.304162 1 C s - 24 0.251614 5 H s 45 -0.239437 10 C s - 29 0.237675 6 C pz 20 0.198303 3 H s + 39 1.048503 9 H s 30 -0.897752 6 C s + 33 0.534583 6 C pz 35 0.435472 7 H s + 32 0.392844 6 C py 6 -0.304251 1 C s + 24 0.251548 5 H s 45 -0.239345 10 C s + 29 0.237654 6 C pz 20 0.198555 3 H s - Vector 19 Occ=0.000000D+00 E= 1.351014D-01 + Vector 19 Occ=0.000000D+00 E= 1.351021D-01 MO Center= 9.8D-02, 1.0D-01, 9.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.310896 1 C s 37 -1.015081 8 H s - 22 -0.923774 4 H s 30 0.667519 6 C s - 52 -0.666111 12 H s 45 0.573952 10 C s - 31 0.564368 6 C px 24 -0.534637 5 H s - 47 0.518554 10 C py 50 -0.451523 11 H s + 6 1.310855 1 C s 37 -1.015149 8 H s + 22 -0.923778 4 H s 30 0.667489 6 C s + 52 -0.666123 12 H s 45 0.573933 10 C s + 31 0.564395 6 C px 24 -0.534591 5 H s + 47 0.518548 10 C py 50 -0.451488 11 H s - Vector 20 Occ=0.000000D+00 E= 1.683355D-01 + Vector 20 Occ=0.000000D+00 E= 1.683327D-01 MO Center= 4.3D-01, -6.7D-01, 3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.078867 7 H s 24 0.900184 5 H s - 37 -0.853296 8 H s 33 -0.754144 6 C pz - 8 0.635871 1 C py 32 0.582983 6 C py - 6 -0.573488 1 C s 20 0.452152 3 H s - 39 -0.433309 9 H s 50 0.429624 11 H s + 35 1.079021 7 H s 24 0.900148 5 H s + 37 -0.853127 8 H s 33 -0.754288 6 C pz + 8 0.635804 1 C py 32 0.582955 6 C py + 6 -0.573377 1 C s 20 0.452004 3 H s + 39 -0.433421 9 H s 50 0.429615 11 H s - Vector 21 Occ=0.000000D+00 E= 1.724662D-01 + Vector 21 Occ=0.000000D+00 E= 1.724646D-01 MO Center= -8.5D-01, 1.8D-01, 2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.024916 5 H s 22 0.975668 4 H s - 50 0.906915 11 H s 7 0.736289 1 C px - 46 0.685472 10 C px 52 -0.684710 12 H s - 8 -0.590404 1 C py 6 0.422148 1 C s - 31 0.302225 6 C px 9 0.277402 1 C pz + 24 -1.024910 5 H s 22 0.975612 4 H s + 50 0.906924 11 H s 7 0.736307 1 C px + 46 0.685453 10 C px 52 -0.684702 12 H s + 8 -0.590365 1 C py 6 0.422280 1 C s + 31 0.302213 6 C px 9 0.277367 1 C pz - Vector 22 Occ=0.000000D+00 E= 1.844944D-01 + Vector 22 Occ=0.000000D+00 E= 1.844898D-01 MO Center= 1.3D-02, -8.8D-01, 1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.682603 1 C s 30 -1.221582 6 C s - 35 1.219724 7 H s 20 -0.999774 3 H s - 22 -0.653037 4 H s 37 0.614814 8 H s - 33 -0.607133 6 C pz 24 -0.536696 5 H s - 45 -0.342298 10 C s 31 -0.334179 6 C px + 6 1.682547 1 C s 30 -1.221682 6 C s + 35 1.219647 7 H s 20 -0.999688 3 H s + 22 -0.653073 4 H s 37 0.615040 8 H s + 33 -0.607123 6 C pz 24 -0.536839 5 H s + 45 -0.342070 10 C s 31 -0.334249 6 C px - Vector 23 Occ=0.000000D+00 E= 2.029252D-01 + Vector 23 Occ=0.000000D+00 E= 2.029265D-01 MO Center= 5.5D-01, 1.1D+00, 1.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.818150 10 C s 30 -1.261837 6 C s - 52 -1.198068 12 H s 50 -1.041903 11 H s - 37 0.765442 8 H s 6 -0.594510 1 C s - 35 0.557943 7 H s 17 -0.520886 2 C py - 47 0.453324 10 C py 15 0.396552 2 C s + 45 1.818094 10 C s 30 -1.261746 6 C s + 52 -1.198053 12 H s 50 -1.041913 11 H s + 37 0.765414 8 H s 6 -0.594744 1 C s + 35 0.557775 7 H s 17 -0.520934 2 C py + 47 0.453389 10 C py 15 0.396820 2 C s - Vector 24 Occ=0.000000D+00 E= 2.106757D-01 + Vector 24 Occ=0.000000D+00 E= 2.106779D-01 MO Center= -1.1D+00, -8.3D-01, -1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.493488 3 H s 9 1.272050 1 C pz - 24 -0.904648 5 H s 22 -0.750493 4 H s - 15 0.635052 2 C s 45 -0.573121 10 C s - 30 -0.474253 6 C s 18 -0.374527 2 C pz - 5 0.330277 1 C pz 35 0.308922 7 H s + 20 1.493520 3 H s 9 1.272053 1 C pz + 24 -0.904623 5 H s 22 -0.750447 4 H s + 15 0.635054 2 C s 45 -0.573568 10 C s + 30 -0.473826 6 C s 18 -0.374547 2 C pz + 5 0.330275 1 C pz 35 0.308733 7 H s - Vector 25 Occ=0.000000D+00 E= 2.425086D-01 + Vector 25 Occ=0.000000D+00 E= 2.425052D-01 MO Center= -4.8D-02, 2.6D-01, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.973491 4 H s 50 -0.926193 11 H s - 37 -0.899637 8 H s 8 -0.865276 1 C py - 35 0.867993 7 H s 52 0.789320 12 H s - 32 0.774487 6 C py 46 -0.720506 10 C px - 24 -0.687814 5 H s 6 -0.578779 1 C s + 22 0.973585 4 H s 50 -0.926223 11 H s + 37 -0.899585 8 H s 8 -0.865344 1 C py + 35 0.867799 7 H s 52 0.789283 12 H s + 32 0.774412 6 C py 46 -0.720478 10 C px + 24 -0.687763 5 H s 6 -0.578927 1 C s - Vector 26 Occ=0.000000D+00 E= 2.650225D-01 + Vector 26 Occ=0.000000D+00 E= 2.650221D-01 MO Center= -3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.928173 2 C s 7 -1.146279 1 C px - 6 -1.138879 1 C s 31 0.983953 6 C px - 30 -0.956148 6 C s 45 -0.774832 10 C s - 17 -0.637009 2 C py 50 0.630671 11 H s - 8 -0.496901 1 C py 46 0.441407 10 C px + 15 2.928136 2 C s 7 -1.146243 1 C px + 6 -1.138805 1 C s 31 0.983985 6 C px + 30 -0.956205 6 C s 45 -0.774845 10 C s + 17 -0.637068 2 C py 50 0.630718 11 H s + 8 -0.496900 1 C py 46 0.441395 10 C px - Vector 27 Occ=0.000000D+00 E= 3.594445D-01 - MO Center= 4.3D-01, 7.4D-03, -8.2D-03, r^2= 4.7D+00 + Vector 27 Occ=0.000000D+00 E= 3.594429D-01 + MO Center= 4.3D-01, 7.5D-03, -8.3D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.578083 2 C px 30 -1.803492 6 C s - 46 -1.387198 10 C px 31 1.275248 6 C px - 15 1.233040 2 C s 32 -1.231161 6 C py - 6 1.069772 1 C s 52 1.021828 12 H s - 50 -1.008743 11 H s 7 0.901015 1 C px + 16 2.578042 2 C px 30 -1.803400 6 C s + 46 -1.387308 10 C px 31 1.275181 6 C px + 15 1.232834 2 C s 32 -1.231074 6 C py + 6 1.069776 1 C s 52 1.021936 12 H s + 50 -1.008846 11 H s 7 0.901009 1 C px - Vector 28 Occ=0.000000D+00 E= 4.387979D-01 + Vector 28 Occ=0.000000D+00 E= 4.388059D-01 MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.130861 2 C py 45 -2.799684 10 C s - 47 2.793792 10 C py 15 2.029125 2 C s - 31 -1.166868 6 C px 37 0.768799 8 H s - 7 0.761333 1 C px 30 0.682530 6 C s - 22 0.623938 4 H s 8 -0.554310 1 C py + 17 3.130965 2 C py 45 -2.799938 10 C s + 47 2.793987 10 C py 15 2.029509 2 C s + 31 -1.166763 6 C px 37 0.768735 8 H s + 7 0.761354 1 C px 30 0.682433 6 C s + 22 0.623913 4 H s 8 -0.554283 1 C py - Vector 29 Occ=0.000000D+00 E= 6.439002D-01 + Vector 29 Occ=0.000000D+00 E= 6.439023D-01 MO Center= -1.3D-01, -6.4D-01, 8.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.625383 6 C px 7 -0.538300 1 C px - 27 -0.496328 6 C px 8 0.488400 1 C py - 3 0.438594 1 C px 21 -0.388080 4 H s - 15 0.321414 2 C s 4 -0.311388 1 C py - 36 -0.301960 8 H s 43 0.289888 10 C py + 31 0.625363 6 C px 7 -0.538181 1 C px + 27 -0.496339 6 C px 8 0.488434 1 C py + 3 0.438569 1 C px 21 -0.388074 4 H s + 15 0.321473 2 C s 4 -0.311407 1 C py + 36 -0.301957 8 H s 43 0.289880 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.821012D-01 + MO Center= -4.0D-01, -1.5D-01, -4.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.659893 1 C px 32 -0.609157 6 C py + 46 -0.550559 10 C px 8 0.509033 1 C py + 17 0.505667 2 C py 3 -0.458815 1 C px + 9 -0.444716 1 C pz 28 0.426037 6 C py + 4 -0.398356 1 C py 42 0.356065 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.186416D-01 + MO Center= -5.1D-01, -4.1D-02, 1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.682012 1 C px 9 0.675911 1 C pz + 44 -0.477657 10 C pz 17 0.455952 2 C py + 8 0.450507 1 C py 48 0.411487 10 C pz + 14 -0.403739 2 C pz 3 -0.399529 1 C px + 19 0.374314 3 H s 5 -0.370280 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293369D-01 + MO Center= 4.4D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.793749 6 C px 17 0.757586 2 C py + 9 -0.526146 1 C pz 32 0.515415 6 C py + 15 -0.511441 2 C s 28 -0.488245 6 C py + 7 0.474850 1 C px 27 0.443459 6 C px + 43 0.425460 10 C py 45 -0.409053 10 C s + + Vector 33 Occ=0.000000D+00 E= 7.817717D-01 + MO Center= 5.3D-01, -5.0D-02, 1.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.057250 6 C pz 17 -0.771764 2 C py + 29 -0.666139 6 C pz 48 0.635014 10 C pz + 44 -0.498210 10 C pz 9 -0.485420 1 C pz + 45 0.447686 10 C s 31 0.444186 6 C px + 18 -0.427609 2 C pz 5 0.281403 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.991352D-01 + MO Center= 4.9D-01, -3.3D-01, -1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.191983 2 C py 8 -0.787902 1 C py + 39 0.741470 9 H s 45 -0.664174 10 C s + 9 -0.602945 1 C pz 30 0.551742 6 C s + 38 -0.554497 9 H s 46 0.545751 10 C px + 18 0.531378 2 C pz 36 -0.419068 8 H s + + Vector 35 Occ=0.000000D+00 E= 8.130691D-01 + MO Center= 4.1D-01, 3.6D-01, 3.6D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.723267 6 C pz 48 0.706284 10 C pz + 44 -0.697124 10 C pz 17 0.676231 2 C py + 45 -0.568965 10 C s 39 -0.553685 9 H s + 31 -0.521676 6 C px 29 0.467163 6 C pz + 18 -0.366750 2 C pz 14 0.297191 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.607373D-01 + MO Center= -1.4D-01, 4.8D-01, 5.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.123905 2 C px 31 0.766441 6 C px + 17 -0.704043 2 C py 49 0.584489 11 H s + 12 -0.555989 2 C px 7 0.517147 1 C px + 47 -0.497818 10 C py 30 -0.436078 6 C s + 8 0.415860 1 C py 13 0.409411 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.676702D-01 + MO Center= 3.7D-02, 5.9D-01, 1.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.929746 2 C px 47 0.704840 10 C py + 7 0.663321 1 C px 51 -0.577310 12 H s + 12 -0.489469 2 C px 13 -0.458770 2 C py + 8 0.446356 1 C py 43 -0.428230 10 C py + 17 0.415317 2 C py 33 -0.348519 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.095721D-01 + MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.215295 1 C pz 18 -1.185716 2 C pz + 17 1.022592 2 C py 33 0.878611 6 C pz + 16 -0.813738 2 C px 8 -0.771282 1 C py + 45 -0.705542 10 C s 24 -0.674082 5 H s + 30 0.657707 6 C s 14 0.609985 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.797499D-01 + MO Center= 8.0D-01, -3.5D-02, -1.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.072839 6 C py 37 1.008740 8 H s + 16 0.976239 2 C px 46 -0.902705 10 C px + 52 0.772433 12 H s 6 0.734336 1 C s + 18 -0.668361 2 C pz 39 -0.651091 9 H s + 33 0.597537 6 C pz 35 -0.566050 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.003379D+00 + MO Center= -6.6D-01, -5.6D-01, -1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.484364 1 C py 22 -1.004717 4 H s + 20 0.793039 3 H s 30 -0.764322 6 C s + 17 -0.745981 2 C py 7 -0.738110 1 C px + 4 -0.724853 1 C py 16 0.668896 2 C px + 45 0.563738 10 C s 32 -0.538246 6 C py + + Vector 41 Occ=0.000000D+00 E= 1.026044D+00 + MO Center= 4.4D-01, -4.2D-01, 3.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.066917 7 H s 46 0.781113 10 C px + 32 0.753628 6 C py 17 -0.725998 2 C py + 34 -0.724174 7 H s 16 -0.713286 2 C px + 50 0.640890 11 H s 6 -0.574221 1 C s + 37 -0.568009 8 H s 33 -0.546359 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.064948D+00 + MO Center= -1.2D-04, 2.5D-01, 6.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.387848 10 C px 52 -1.125308 12 H s + 50 0.987656 11 H s 24 0.867543 5 H s + 35 -0.767377 7 H s 37 0.734211 8 H s + 42 -0.697745 10 C px 32 -0.625440 6 C py + 20 -0.567500 3 H s 9 -0.509277 1 C pz + + Vector 43 Occ=0.000000D+00 E= 1.079595D+00 + MO Center= -6.1D-01, -3.7D-01, -1.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.059185 3 H s 46 0.849165 10 C px + 24 -0.813554 5 H s 52 -0.769005 12 H s + 50 0.676472 11 H s 19 -0.671159 3 H s + 23 0.641122 5 H s 39 -0.526093 9 H s + 9 0.521196 1 C pz 5 -0.510604 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.091781D+00 + MO Center= -9.9D-01, -3.8D-01, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.906613 4 H s 22 -0.767354 4 H s + 46 -0.693764 10 C px 32 0.560939 6 C py + 23 -0.506489 5 H s 16 -0.440485 2 C px + 31 0.413322 6 C px 24 0.401799 5 H s + 19 -0.397777 3 H s 20 0.392684 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.137797D+00 + MO Center= -2.9D-02, -7.2D-01, 3.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.299371 6 C px 17 -1.109483 2 C py + 37 -0.822565 8 H s 22 0.804113 4 H s + 35 -0.797829 7 H s 16 0.747947 2 C px + 34 0.669812 7 H s 7 0.661724 1 C px + 45 0.579367 10 C s 24 0.538747 5 H s + + Vector 46 Occ=0.000000D+00 E= 1.140189D+00 + MO Center= 1.7D-01, 5.2D-01, -2.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.356892 10 C py 17 0.986826 2 C py + 50 -0.991749 11 H s 22 0.751471 4 H s + 52 -0.729253 12 H s 32 0.671108 6 C py + 7 0.652856 1 C px 36 -0.639317 8 H s + 37 0.641835 8 H s 43 -0.630136 10 C py + + Vector 47 Occ=0.000000D+00 E= 1.218818D+00 + MO Center= 5.4D-01, -2.0D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.270208 2 C py 45 -1.894955 10 C s + 47 1.182578 10 C py 30 1.164280 6 C s + 15 0.868764 2 C s 6 0.850681 1 C s + 32 -0.840683 6 C py 13 -0.732396 2 C py + 7 0.720626 1 C px 16 0.613207 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.460512D+00 + MO Center= -1.0D-01, 4.6D-01, -8.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.614155 10 C s 17 -1.276849 2 C py + 16 -1.237083 2 C px 41 -1.232799 10 C s + 11 -0.823577 2 C s 30 0.815024 6 C s + 52 -0.745018 12 H s 2 -0.673924 1 C s + 46 0.659813 10 C px 7 -0.593724 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.494661D+00 + MO Center= 1.9D-02, 7.8D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.114805 2 C px 46 -2.597518 10 C px + 30 -2.413272 6 C s 6 1.684811 1 C s + 45 1.120327 10 C s 50 -0.900396 11 H s + 12 -0.777230 2 C px 8 0.710897 1 C py + 17 -0.711682 2 C py 32 -0.692753 6 C py + + Vector 50 Occ=0.000000D+00 E= 1.762031D+00 + MO Center= 4.8D-01, -1.7D-01, 4.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.112690 6 C s 6 2.382288 1 C s + 45 -1.531171 10 C s 26 -1.522823 6 C s + 15 -1.312480 2 C s 17 1.029984 2 C py + 2 -0.987309 1 C s 41 0.790940 10 C s + 32 0.653894 6 C py 37 -0.611270 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.829672D+00 + MO Center= 2.3D-01, 3.0D-01, 2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.673969 2 C s 45 -3.649707 10 C s + 30 -2.578884 6 C s 11 -1.582426 2 C s + 16 1.481923 2 C px 17 1.280525 2 C py + 47 1.174201 10 C py 6 1.132860 1 C s + 41 1.008518 10 C s 32 -0.762176 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.042033D+00 + MO Center= -4.9D-01, -5.7D-01, 3.7D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.677796 1 C s 15 -2.421853 2 C s + 16 2.173544 2 C px 30 -2.114721 6 C s + 2 -1.650804 1 C s 26 0.986216 6 C s + 11 0.950028 2 C s 45 0.874364 10 C s + 7 0.860916 1 C px 32 -0.551294 6 C py center of mass -------------- - x = 0.04436125 y = -0.03072021 z = 0.02364398 + x = 0.04435761 y = -0.03071764 z = 0.02362672 moments of inertia (a.u.) ------------------ - 189.661929958037 -8.816526471923 7.759672184061 - -8.816526471923 213.312242996867 18.868142901701 - 7.759672184061 18.868142901701 371.465247243933 + 189.661686735846 -8.816935760829 7.760428272220 + -8.816935760829 213.310094575171 18.866167492492 + 7.760428272220 18.866167492492 371.463669350744 Multipole analysis of the density --------------------------------- @@ -8374,19 +12595,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.013392 -0.549365 -0.549365 1.085338 - 1 0 1 0 -0.279819 0.825853 0.825853 -1.931525 - 1 0 0 1 0.076817 -0.254649 -0.254649 0.586116 + 1 1 0 0 -0.013442 -0.549344 -0.549344 1.085245 + 1 0 1 0 -0.279687 0.825886 0.825886 -1.931460 + 1 0 0 1 0.076777 -0.254449 -0.254449 0.585676 - 2 2 0 0 -18.893145 -73.882738 -73.882738 128.872331 - 2 1 1 0 0.317560 -3.068118 -3.068118 6.453797 - 2 1 0 1 0.190227 2.780695 2.780695 -5.371164 - 2 0 2 0 -20.241113 -65.898289 -65.898289 111.555465 - 2 0 1 1 -0.409413 5.450802 5.450802 -11.311017 - 2 0 0 2 -20.580623 -17.619295 -17.619295 14.657968 + 2 2 0 0 -18.893206 -73.882294 -73.882294 128.871382 + 2 1 1 0 0.317691 -3.068188 -3.068188 6.454067 + 2 1 0 1 0.190239 2.780843 2.780843 -5.371446 + 2 0 2 0 -20.240914 -65.898145 -65.898145 111.555376 + 2 0 1 1 -0.409518 5.450304 5.450304 -11.310126 + 2 0 0 2 -20.580392 -17.619100 -17.619100 14.657807 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -8407,28 +12689,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.399183 -1.302236 0.253694 -0.005052 -0.003951 -0.006473 - 2 C 0.088635 0.103013 0.053372 0.041357 -0.056194 -0.038796 - 3 H -2.798385 -2.305135 -1.478841 0.001565 0.006792 0.010686 - 4 H -3.952099 -0.024624 0.618891 0.004999 -0.006636 -0.000479 - 5 H -2.345653 -2.685766 1.763349 -0.000953 0.006288 -0.006758 - 6 C 2.364448 -1.364571 0.115696 -0.005893 0.002266 0.084228 - 7 H 2.493187 -2.750593 1.614669 0.003764 0.020061 0.014058 - 8 H 4.102609 -0.265315 -0.017480 0.001755 -0.002920 -0.003532 - 9 H 1.608294 -1.491196 -2.272260 -0.050539 0.047124 -0.048738 - 10 C 0.180127 2.601486 -0.299322 -0.000965 -0.008908 -0.016093 - 11 H -1.416319 3.803994 0.046828 0.010714 -0.003270 0.011941 - 12 H 1.989541 3.560956 -0.429677 -0.000750 -0.000652 -0.000045 + 1 C -2.399175 -1.302241 0.253675 -0.005049 -0.003956 -0.006480 + 2 C 0.088619 0.103048 0.053322 0.041350 -0.056160 -0.038805 + 3 H -2.798386 -2.305143 -1.478837 0.001566 0.006795 0.010691 + 4 H -3.952091 -0.024630 0.618889 0.004999 -0.006635 -0.000478 + 5 H -2.345649 -2.685764 1.763357 -0.000956 0.006285 -0.006754 + 6 C 2.364427 -1.364584 0.115641 -0.005899 0.002269 0.084206 + 7 H 2.493193 -2.750575 1.614732 0.003768 0.020047 0.014074 + 8 H 4.102613 -0.265320 -0.017479 0.001761 -0.002917 -0.003529 + 9 H 1.608283 -1.491181 -2.272243 -0.050539 0.047127 -0.048733 + 10 C 0.180137 2.601483 -0.299286 -0.000965 -0.008926 -0.016085 + 11 H -1.416301 3.803974 0.046821 0.010719 -0.003275 0.011940 + 12 H 1.989531 3.560946 -0.429673 -0.000755 -0.000654 -0.000046 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.29507732991846 + neb: final energy -156.29508101714850 neb: running bead 3 NWChem DFT Module @@ -8438,6 +12720,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -8454,9 +12746,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -8485,7 +12777,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -8497,332 +12789,581 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 49.6 - Time prior to 1st pass: 49.6 + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216105 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.965D+05 #integrals = 8.932D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152472 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 31.999958996653 + Grid integrated density: 31.999958992522 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1729450962 -2.78D+02 7.34D-05 8.54D-06 50.3 - Grid integrated density: 31.999959004535 + d= 0,ls=0.0,diis 1 -156.1729447375 -2.78D+02 7.38D-05 8.51D-06 10.6 + Grid integrated density: 31.999959000668 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.1729466048 -1.51D-06 1.63D-05 2.20D-07 50.6 - Grid integrated density: 31.999959005946 + d= 0,ls=0.0,diis 2 -156.1729462491 -1.51D-06 1.77D-05 2.14D-07 10.6 + Grid integrated density: 31.999959001867 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.1729466208 -1.59D-08 6.52D-06 1.82D-07 50.9 - Grid integrated density: 31.999959005966 + d= 0,ls=0.0,diis 3 -156.1729462567 -7.65D-09 1.25D-05 2.27D-07 10.7 + Grid integrated density: 31.999959002011 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.1729466485 -2.78D-08 1.69D-06 2.73D-09 51.2 - Grid integrated density: 31.999959006259 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.1729466488 -2.84D-10 1.04D-06 9.41D-10 51.5 - Grid integrated density: 31.999959006228 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1729466488 8.41D-12 6.58D-07 8.97D-10 51.8 - Grid integrated density: 31.999959006214 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.1729466489 -1.42D-10 3.93D-07 2.81D-11 52.1 + d= 0,ls=0.0,diis 4 -156.1729462731 -1.64D-08 7.66D-06 1.16D-07 10.7 - Total DFT energy = -156.172946648939 - One electron energy = -449.140769901016 - Coulomb energy = 195.815319017877 - Exchange-Corr. energy = -24.571099488282 - Nuclear repulsion energy = 121.723603722482 + Total DFT energy = -156.172946273115 + One electron energy = -449.141182804100 + Coulomb energy = 195.815479452316 + Exchange-Corr. energy = -24.571108666883 + Nuclear repulsion energy = 121.723865745553 - Numeric. integr. density = 31.999959006214 + Numeric. integr. density = 31.999959002011 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008700D+01 - MO Center= 2.1D-01, 1.1D+00, -2.9D-01, r^2= 4.1D-01 + Vector 1 Occ=2.000000D+00 E=-1.016991D+01 + MO Center= 9.2D-02, -2.5D-02, 4.6D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.949149 10 C s 25 0.265344 6 C s + 10 0.986606 2 C s 11 0.114968 2 C s + 15 -0.111727 2 C s 30 0.030813 6 C s + 45 0.030821 10 C s - Vector 5 Occ=2.000000D+00 E=-8.450170D-01 + Vector 2 Occ=2.000000D+00 E=-1.012250D+01 + MO Center= -1.2D+00, -7.4D-01, 1.5D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986272 1 C s 2 0.112857 1 C s + 6 -0.096239 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.008743D+01 + MO Center= 1.2D+00, -5.8D-01, 2.3D-01, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.951945 6 C s 40 -0.255700 10 C s + 26 0.104347 6 C s 30 -0.079293 6 C s + 41 -0.028955 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.008698D+01 + MO Center= 2.1D-01, 1.2D+00, -3.0D-01, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.951870 10 C s 25 0.255422 6 C s + 41 0.103797 10 C s 45 -0.077427 10 C s + 26 0.026927 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.450128D-01 MO Center= 1.0D-01, -4.7D-02, -4.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468500 2 C s 6 0.195446 1 C s - 10 -0.179958 2 C s 11 0.173187 2 C s + 15 0.468500 2 C s 6 0.195450 1 C s + 10 -0.179957 2 C s 11 0.173187 2 C s + 30 0.137143 6 C s 45 0.136571 10 C s + 26 0.099095 6 C s 41 0.098921 10 C s + 25 -0.093045 6 C s 40 -0.092857 10 C s - Vector 6 Occ=2.000000D+00 E=-7.085647D-01 + Vector 6 Occ=2.000000D+00 E=-7.085617D-01 MO Center= -7.4D-01, -4.8D-01, 8.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562447 1 C s 1 -0.186071 1 C s - 2 0.176945 1 C s 30 -0.163432 6 C s - 45 -0.162020 10 C s 12 -0.155316 2 C px + 6 0.562443 1 C s 1 -0.186070 1 C s + 2 0.176944 1 C s 30 -0.163444 6 C s + 45 -0.162007 10 C s 12 -0.155319 2 C px + 19 0.113246 3 H s 21 0.110124 4 H s + 23 0.110047 5 H s 15 -0.101585 2 C s - Vector 7 Occ=2.000000D+00 E=-6.629760D-01 + Vector 7 Occ=2.000000D+00 E=-6.629713D-01 MO Center= 5.0D-01, 2.1D-01, 7.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.389316 6 C s 45 -0.389485 10 C s - 13 -0.205787 2 C py 26 0.150860 6 C s - 41 -0.151119 10 C s + 30 0.389317 6 C s 45 -0.389483 10 C s + 13 -0.205787 2 C py 26 0.150858 6 C s + 41 -0.151119 10 C s 25 -0.149099 6 C s + 40 0.149356 10 C s 12 0.115418 2 C px + 34 0.100216 7 H s 49 -0.100122 11 H s - Vector 8 Occ=2.000000D+00 E=-5.288924D-01 + Vector 8 Occ=2.000000D+00 E=-5.288901D-01 MO Center= 3.5D-01, 1.2D-01, 6.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.488958 2 C s 30 -0.312477 6 C s - 45 -0.312470 10 C s 6 -0.167739 1 C s - 43 -0.158592 10 C py + 15 0.488956 2 C s 30 -0.312473 6 C s + 45 -0.312466 10 C s 6 -0.167740 1 C s + 43 -0.158584 10 C py 3 0.139634 1 C px + 27 -0.136805 6 C px 36 -0.112862 8 H s + 51 -0.112761 12 H s 34 -0.109831 7 H s - Vector 9 Occ=2.000000D+00 E=-4.777509D-01 + Vector 9 Occ=2.000000D+00 E=-4.777480D-01 MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.173026 2 C px 16 -0.169266 2 C px - 3 0.163166 1 C px 14 0.154711 2 C pz + 12 -0.173024 2 C px 16 -0.169263 2 C px + 3 0.163164 1 C px 14 0.154710 2 C pz + 42 -0.148249 10 C px 19 -0.145161 3 H s + 4 0.128510 1 C py 6 -0.128311 1 C s + 18 0.127665 2 C pz 5 0.121838 1 C pz - Vector 10 Occ=2.000000D+00 E=-4.506541D-01 + Vector 10 Occ=2.000000D+00 E=-4.506514D-01 MO Center= 3.0D-02, -3.9D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.207274 1 C py 27 0.202325 6 C px - 13 0.190787 2 C py 43 -0.176395 10 C py - 30 0.168529 6 C s 45 -0.168793 10 C s - 17 0.154349 2 C py + 4 0.207274 1 C py 27 0.202327 6 C px + 13 0.190780 2 C py 43 -0.176390 10 C py + 30 0.168519 6 C s 45 -0.168791 10 C s + 17 0.154341 2 C py 8 0.147149 1 C py + 23 -0.129702 5 H s 21 0.128307 4 H s - Vector 11 Occ=2.000000D+00 E=-4.378964D-01 + Vector 11 Occ=2.000000D+00 E=-4.378938D-01 MO Center= -5.6D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.275724 1 C pz 9 0.213084 1 C pz - 19 -0.150083 3 H s + 5 0.275723 1 C pz 9 0.213083 1 C pz + 19 -0.150085 3 H s 28 0.148343 6 C py + 12 0.132829 2 C px 20 -0.133377 3 H s + 21 0.115247 4 H s 23 0.113193 5 H s + 14 0.111817 2 C pz 43 -0.110240 10 C py - Vector 12 Occ=2.000000D+00 E=-3.806552D-01 + Vector 12 Occ=2.000000D+00 E=-3.806506D-01 MO Center= -5.8D-01, -3.4D-01, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.246580 1 C py 13 -0.212455 2 C py - 8 0.203822 1 C py 43 0.201372 10 C py - 27 -0.184299 6 C px 21 0.180913 4 H s - 23 -0.181617 5 H s 22 0.176261 4 H s - 24 -0.176922 5 H s + 4 0.246580 1 C py 13 -0.212450 2 C py + 8 0.203823 1 C py 43 0.201366 10 C py + 27 -0.184304 6 C px 21 0.180915 4 H s + 23 -0.181620 5 H s 22 0.176263 4 H s + 24 -0.176926 5 H s 17 -0.144569 2 C py - Vector 13 Occ=2.000000D+00 E=-3.606303D-01 + Vector 13 Occ=2.000000D+00 E=-3.606267D-01 MO Center= -1.1D-01, -2.8D-01, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.249074 9 H s 5 0.211198 1 C pz - 19 -0.182469 3 H s 9 0.178576 1 C pz - 20 -0.178809 3 H s 14 -0.167575 2 C pz - 18 -0.159347 2 C pz 38 0.158534 9 H s + 39 0.249049 9 H s 5 0.211183 1 C pz + 19 -0.182451 3 H s 9 0.178563 1 C pz + 20 -0.178794 3 H s 14 -0.167539 2 C pz + 18 -0.159318 2 C pz 38 0.158516 9 H s + 44 -0.145732 10 C pz 13 -0.137466 2 C py - Vector 14 Occ=2.000000D+00 E=-3.595814D-01 + Vector 14 Occ=2.000000D+00 E=-3.595786D-01 MO Center= 6.4D-01, 3.3D-01, 9.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.252600 10 C px 28 0.235374 6 C py - 46 -0.195828 10 C px 34 -0.182958 7 H s - 35 -0.182048 7 H s 49 0.182377 11 H s - 50 0.177141 11 H s 32 0.174504 6 C py + 42 -0.252562 10 C px 28 0.235428 6 C py + 46 -0.195799 10 C px 34 -0.182960 7 H s + 35 -0.182063 7 H s 49 0.182353 11 H s + 50 0.177108 11 H s 32 0.174542 6 C py + 51 -0.145923 12 H s 29 -0.137493 6 C pz - Vector 15 Occ=2.000000D+00 E=-3.483780D-01 - MO Center= 3.0D-01, 8.8D-02, 1.4D-02, r^2= 3.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.483763D-01 + MO Center= 3.0D-01, 8.8D-02, 1.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.218024 1 C px 12 -0.192445 2 C px - 42 0.192104 10 C px 7 0.174512 1 C px - 52 0.171182 12 H s 37 0.170329 8 H s - 27 0.160497 6 C px 46 0.160851 10 C px - 6 0.154441 1 C s 51 0.150195 12 H s + 3 0.218015 1 C px 12 -0.192445 2 C px + 42 0.192143 10 C px 7 0.174503 1 C px + 52 0.171198 12 H s 37 0.170303 8 H s + 27 0.160477 6 C px 46 0.160880 10 C px + 6 0.154436 1 C s 51 0.150216 12 H s - Vector 16 Occ=2.000000D+00 E=-1.468161D-01 + Vector 16 Occ=2.000000D+00 E=-1.468111D-01 MO Center= 6.8D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.469062 10 C pz 33 -0.412100 6 C pz - 44 0.337346 10 C pz 29 -0.275532 6 C pz - 32 -0.240356 6 C py 28 -0.205874 6 C py + 48 0.469055 10 C pz 33 -0.412107 6 C pz + 44 0.337339 10 C pz 29 -0.275535 6 C pz + 32 -0.240366 6 C py 28 -0.205880 6 C py + 30 0.100629 6 C s 45 -0.100119 10 C s + 42 0.077826 10 C px 46 0.076337 10 C px - Vector 17 Occ=0.000000D+00 E=-6.324084D-02 + Vector 17 Occ=0.000000D+00 E=-6.323410D-02 MO Center= 5.0D-01, -8.2D-02, -9.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.905726 9 H s 38 0.283398 9 H s - 18 0.262544 2 C pz 48 0.258946 10 C pz - 33 0.246234 6 C pz 30 -0.229063 6 C s - 45 -0.228404 10 C s 29 0.194904 6 C pz - 44 0.187472 10 C pz 15 -0.181925 2 C s + 39 0.905724 9 H s 38 0.283395 9 H s + 18 0.262526 2 C pz 48 0.258969 10 C pz + 33 0.246237 6 C pz 30 -0.229074 6 C s + 45 -0.228410 10 C s 29 0.194905 6 C pz + 44 0.187484 10 C pz 15 -0.181927 2 C s - Vector 18 Occ=0.000000D+00 E= 2.976113D-02 + Vector 18 Occ=0.000000D+00 E= 2.976558D-02 MO Center= 2.4D-01, -1.3D-02, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.745096 2 C pz 20 0.408215 3 H s - 48 -0.390227 10 C pz 14 0.385828 2 C pz - 39 0.359213 9 H s 33 -0.348748 6 C pz - 30 0.312707 6 C s 45 0.313864 10 C s - 15 -0.289075 2 C s 32 -0.212618 6 C py + 18 0.745109 2 C pz 20 0.408232 3 H s + 48 -0.390232 10 C pz 14 0.385832 2 C pz + 39 0.359255 9 H s 33 -0.348726 6 C pz + 30 0.312709 6 C s 45 0.313856 10 C s + 15 -0.289110 2 C s 32 -0.212610 6 C py - Vector 19 Occ=0.000000D+00 E= 1.340858D-01 + Vector 19 Occ=0.000000D+00 E= 1.340890D-01 MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.662452 1 C s 22 -0.916259 4 H s - 24 -0.920141 5 H s 37 -0.648773 8 H s - 52 -0.647615 12 H s 20 -0.616873 3 H s - 30 0.559340 6 C s 45 0.557835 10 C s - 47 0.462303 10 C py 31 0.443679 6 C px + 6 1.662472 1 C s 22 -0.916257 4 H s + 24 -0.920165 5 H s 37 -0.648779 8 H s + 52 -0.647584 12 H s 20 -0.616891 3 H s + 30 0.559362 6 C s 45 0.557805 10 C s + 47 0.462285 10 C py 31 0.443678 6 C px - Vector 20 Occ=0.000000D+00 E= 1.675488D-01 - MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.675512D-01 + MO Center= -1.1D+00, -5.5D-01, 5.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.231725 4 H s 24 -1.225388 5 H s - 8 -0.958774 1 C py 7 0.541419 1 C px - 35 -0.492974 7 H s 50 0.488969 11 H s - 32 -0.378009 6 C py 46 0.344909 10 C px - 52 -0.305296 12 H s 37 0.299961 8 H s + 22 1.231624 4 H s 24 -1.225500 5 H s + 8 -0.959018 1 C py 7 0.541010 1 C px + 35 -0.493440 7 H s 50 0.488514 11 H s + 32 -0.378277 6 C py 46 0.344503 10 C px + 52 -0.304785 12 H s 37 0.300443 8 H s - Vector 21 Occ=0.000000D+00 E= 1.691069D-01 + Vector 21 Occ=0.000000D+00 E= 1.691115D-01 MO Center= 4.5D-01, 2.0D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.829516 8 H s 52 0.828071 12 H s - 35 -0.770913 7 H s 50 -0.768107 11 H s - 7 -0.716696 1 C px 46 -0.667070 10 C px - 15 0.552468 2 C s 32 -0.451949 6 C py - 8 -0.414378 1 C py 16 -0.393611 2 C px + 37 0.829422 8 H s 52 0.828295 12 H s + 35 -0.770608 7 H s 50 -0.768338 11 H s + 7 -0.717015 1 C px 46 -0.667279 10 C px + 15 0.552439 2 C s 32 -0.451752 6 C py + 8 -0.413788 1 C py 16 -0.393608 2 C px - Vector 22 Occ=0.000000D+00 E= 1.864681D-01 + Vector 22 Occ=0.000000D+00 E= 1.864704D-01 MO Center= -3.7D-01, -3.7D-01, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.753070 1 C s 20 -1.283002 3 H s - 30 -0.776219 6 C s 45 -0.773153 10 C s - 15 -0.715529 2 C s 50 0.716055 11 H s - 35 0.709815 7 H s 9 -0.551315 1 C pz - 37 0.534424 8 H s 52 0.527580 12 H s + 6 1.753077 1 C s 20 -1.282981 3 H s + 30 -0.776335 6 C s 45 -0.773073 10 C s + 15 -0.715586 2 C s 50 0.716038 11 H s + 35 0.709923 7 H s 9 -0.551317 1 C pz + 37 0.534457 8 H s 52 0.527498 12 H s - Vector 23 Occ=0.000000D+00 E= 2.068872D-01 - MO Center= -8.8D-01, -6.2D-01, -9.3D-03, r^2= 4.9D+00 + Vector 23 Occ=0.000000D+00 E= 2.068910D-01 + MO Center= -8.8D-01, -6.2D-01, -9.2D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.294391 3 H s 9 1.210854 1 C pz - 22 -0.904009 4 H s 24 -0.904216 5 H s - 30 -0.840619 6 C s 45 -0.786947 10 C s - 15 0.635630 2 C s 35 0.437187 7 H s - 37 0.426094 8 H s 50 0.407104 11 H s + 20 1.294414 3 H s 9 1.210860 1 C pz + 22 -0.903989 4 H s 24 -0.904218 5 H s + 30 -0.841018 6 C s 45 -0.786567 10 C s + 15 0.635606 2 C s 35 0.437428 7 H s + 37 0.426308 8 H s 50 0.406884 11 H s - Vector 24 Occ=0.000000D+00 E= 2.126900D-01 + Vector 24 Occ=0.000000D+00 E= 2.126938D-01 MO Center= 9.6D-01, 5.3D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.681220 10 C s 30 1.656194 6 C s - 52 0.998110 12 H s 37 -0.983913 8 H s - 50 0.951801 11 H s 35 -0.939599 7 H s - 17 0.446873 2 C py 47 -0.301087 10 C py - 33 0.273322 6 C pz 16 -0.247002 2 C px + 45 -1.681481 10 C s 30 1.655963 6 C s + 52 0.998265 12 H s 37 -0.983767 8 H s + 50 0.951956 11 H s 35 -0.939457 7 H s + 17 0.446899 2 C py 47 -0.301141 10 C py + 33 0.273294 6 C pz 16 -0.246930 2 C px - Vector 25 Occ=0.000000D+00 E= 2.549587D-01 + Vector 25 Occ=0.000000D+00 E= 2.549629D-01 MO Center= 4.3D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.075818 7 H s 50 -1.052993 11 H s - 37 -0.925583 8 H s 52 0.918470 12 H s - 46 -0.900119 10 C px 32 0.808985 6 C py - 22 0.713041 4 H s 24 -0.706989 5 H s - 8 -0.615018 1 C py 33 -0.455140 6 C pz + 35 1.075922 7 H s 50 -1.052896 11 H s + 37 -0.925662 8 H s 52 0.918437 12 H s + 46 -0.900020 10 C px 32 0.809018 6 C py + 22 0.713070 4 H s 24 -0.706939 5 H s + 8 -0.615166 1 C py 33 -0.455187 6 C pz - Vector 26 Occ=0.000000D+00 E= 2.599098D-01 + Vector 26 Occ=0.000000D+00 E= 2.599157D-01 MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.827061 2 C s 6 -1.274356 1 C s - 7 -1.114244 1 C px 30 -0.781137 6 C s - 45 -0.779140 10 C s 31 0.760485 6 C px - 16 -0.725831 2 C px 8 -0.661589 1 C py - 50 0.631177 11 H s 46 0.605339 10 C px + 15 2.827112 2 C s 6 -1.274365 1 C s + 7 -1.114331 1 C px 30 -0.781181 6 C s + 45 -0.779149 10 C s 31 0.760459 6 C px + 16 -0.725783 2 C px 8 -0.661466 1 C py + 50 0.631427 11 H s 46 0.605522 10 C px - Vector 27 Occ=0.000000D+00 E= 3.759584D-01 + Vector 27 Occ=0.000000D+00 E= 3.759622D-01 MO Center= 5.2D-01, 2.0D-01, 5.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.458789 2 C s 16 2.303158 2 C px - 30 -1.628694 6 C s 45 -1.627561 10 C s - 47 1.521140 10 C py 32 -1.496120 6 C py - 17 1.195933 2 C py 7 0.973105 1 C px - 6 0.908494 1 C s 46 -0.901405 10 C px + 15 2.458732 2 C s 16 2.303256 2 C px + 30 -1.628759 6 C s 45 -1.627498 10 C s + 47 1.521076 10 C py 32 -1.496112 6 C py + 17 1.195854 2 C py 7 0.973125 1 C px + 6 0.908541 1 C s 46 -0.901444 10 C px - Vector 28 Occ=0.000000D+00 E= 4.271599D-01 + Vector 28 Occ=0.000000D+00 E= 4.271644D-01 MO Center= 5.4D-01, 2.1D-01, -1.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.689781 2 C py 31 -2.038397 6 C px - 47 1.894055 10 C py 30 1.848810 6 C s - 45 -1.852994 10 C s 16 -1.513440 2 C px - 18 -0.813100 2 C pz 37 0.812634 8 H s - 52 -0.812804 12 H s 8 -0.777018 1 C py + 17 2.689828 2 C py 31 -2.038346 6 C px + 47 1.894149 10 C py 30 1.848684 6 C s + 45 -1.853058 10 C s 16 -1.513328 2 C px + 18 -0.813103 2 C pz 37 0.812671 8 H s + 52 -0.812825 12 H s 8 -0.777014 1 C py - Vector 29 Occ=0.000000D+00 E= 6.471896D-01 + Vector 29 Occ=0.000000D+00 E= 6.471929D-01 MO Center= -4.1D-01, -3.0D-01, 8.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.585592 1 C py 4 -0.428898 1 C py - 27 -0.417026 6 C px 21 -0.383650 4 H s - 23 0.385047 5 H s 43 0.350155 10 C py - 31 0.334207 6 C px 7 -0.331088 1 C px - 42 0.248867 10 C px 46 -0.249112 10 C px + 8 0.585583 1 C py 4 -0.428891 1 C py + 27 -0.417038 6 C px 21 -0.383652 4 H s + 23 0.385044 5 H s 43 0.350151 10 C py + 31 0.334238 6 C px 7 -0.331108 1 C px + 42 0.248852 10 C px 46 -0.249098 10 C px + + Vector 30 Occ=0.000000D+00 E= 6.718500D-01 + MO Center= -4.6D-01, -3.7D-01, -5.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.810039 1 C px 9 -0.615529 1 C pz + 3 -0.592130 1 C px 32 -0.563527 6 C py + 46 -0.544941 10 C px 16 0.375864 2 C px + 39 0.370576 9 H s 28 0.360793 6 C py + 5 0.349740 1 C pz 42 0.343563 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.082325D-01 + MO Center= -7.1D-01, -4.1D-01, 2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.730343 1 C pz 7 0.723231 1 C px + 8 0.628373 1 C py 3 -0.445606 1 C px + 19 0.442042 3 H s 14 -0.418187 2 C pz + 15 -0.413954 2 C s 5 -0.396845 1 C pz + 4 -0.370957 1 C py 16 0.333135 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.456912D-01 + MO Center= 3.7D-01, 7.3D-03, -3.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.034680 9 H s 18 0.693959 2 C pz + 16 -0.594715 2 C px 47 0.574460 10 C py + 31 0.569663 6 C px 7 -0.533218 1 C px + 14 -0.526067 2 C pz 38 -0.523433 9 H s + 43 -0.417022 10 C py 15 0.376838 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.793266D-01 + MO Center= 1.8D-01, 3.7D-02, 7.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.973440 1 C pz 39 -0.556661 9 H s + 18 -0.459755 2 C pz 38 0.407733 9 H s + 44 0.395901 10 C pz 5 -0.383512 1 C pz + 19 0.368655 3 H s 28 0.330623 6 C py + 36 0.313701 8 H s 51 0.313140 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.897430D-01 + MO Center= 6.5D-01, 2.2D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.728838 10 C pz 48 -0.700426 10 C pz + 29 -0.573664 6 C pz 33 0.554611 6 C pz + 32 0.452675 6 C py 28 -0.443264 6 C py + 17 -0.382202 2 C py 8 0.317352 1 C py + 45 0.238522 10 C s 30 -0.236279 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.032942D-01 + MO Center= 6.9D-01, 2.6D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.920383 6 C pz 18 0.840379 2 C pz + 48 -0.793820 10 C pz 29 0.617273 6 C pz + 44 0.536121 10 C pz 47 -0.490920 10 C py + 17 0.466006 2 C py 15 -0.437614 2 C s + 14 -0.381419 2 C pz 16 0.372162 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.591183D-01 + MO Center= 6.3D-01, 3.3D-01, 2.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.908457 2 C py 47 0.888767 10 C py + 31 -0.719092 6 C px 13 -0.555286 2 C py + 16 -0.531320 2 C px 34 0.494588 7 H s + 49 -0.494618 11 H s 33 -0.450928 6 C pz + 43 -0.369987 10 C py 36 0.367044 8 H s + + Vector 37 Occ=0.000000D+00 E= 8.625268D-01 + MO Center= -1.0D-01, -1.1D-01, 8.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.187932 2 C px 7 0.813012 1 C px + 12 -0.670382 2 C px 18 -0.645270 2 C pz + 47 0.648311 10 C py 31 0.570815 6 C px + 8 0.525619 1 C py 17 0.491847 2 C py + 27 -0.355606 6 C px 43 -0.344301 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.338898D-01 + MO Center= -5.4D-01, -4.1D-01, -1.6D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.965711 2 C py 8 -1.693897 1 C py + 30 1.384239 6 C s 45 -1.346723 10 C s + 16 -1.233157 2 C px 7 0.959894 1 C px + 24 -0.914705 5 H s 22 0.877616 4 H s + 4 0.638318 1 C py 18 -0.631336 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.386513D-01 + MO Center= 2.0D-01, -5.3D-02, -3.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.807195 9 H s 17 -0.734362 2 C py + 16 -0.708675 2 C px 38 -0.686314 9 H s + 6 -0.580061 1 C s 15 -0.577371 2 C s + 32 0.535500 6 C py 49 0.479329 11 H s + 46 0.476749 10 C px 34 0.456766 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.009265D+00 + MO Center= 1.8D-01, -5.8D-03, -5.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.074817 10 C px 16 -1.015065 2 C px + 9 -0.972618 1 C pz 37 -0.863721 8 H s + 52 -0.861065 12 H s 20 -0.847355 3 H s + 32 0.832954 6 C py 6 -0.734533 1 C s + 35 0.658111 7 H s 50 0.655173 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.053509D+00 + MO Center= -3.1D-01, -3.2D-01, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.050581 3 H s 46 1.019640 10 C px + 16 -0.902330 2 C px 32 0.902441 6 C py + 35 0.795416 7 H s 50 0.792295 11 H s + 6 -0.743777 1 C s 19 -0.697766 3 H s + 17 -0.612998 2 C py 9 0.605838 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.067972D+00 + MO Center= 1.4D-01, 5.6D-02, 2.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.280301 10 C px 35 -1.006928 7 H s + 50 1.009234 11 H s 32 -0.974262 6 C py + 37 0.919128 8 H s 52 -0.920636 12 H s + 24 0.784108 5 H s 22 -0.776602 4 H s + 8 0.676790 1 C py 31 -0.667604 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.087203D+00 + MO Center= -8.7D-01, -5.5D-01, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.746334 3 H s 24 -0.734660 5 H s + 22 -0.720318 4 H s 18 0.682076 2 C pz + 23 0.622257 5 H s 21 0.600590 4 H s + 19 -0.513980 3 H s 17 0.463065 2 C py + 16 0.452929 2 C px 5 -0.448452 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.090281D+00 + MO Center= -8.5D-01, -4.7D-01, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.993634 10 C px 21 -0.779240 4 H s + 23 0.760306 5 H s 32 -0.701476 6 C py + 22 0.616218 4 H s 31 -0.605152 6 C px + 24 -0.593425 5 H s 37 0.579181 8 H s + 52 -0.581881 12 H s 42 -0.466129 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.139986D+00 + MO Center= 1.2D+00, 5.6D-01, -5.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.306186 10 C py 17 1.207638 2 C py + 31 -0.929267 6 C px 37 0.912988 8 H s + 52 -0.910458 12 H s 32 0.838938 6 C py + 36 -0.728395 8 H s 51 0.725562 12 H s + 35 0.715325 7 H s 50 -0.713478 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.155932D+00 + MO Center= -3.6D-01, -2.4D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.183552 2 C px 7 0.893853 1 C px + 17 0.773299 2 C py 22 0.727830 4 H s + 24 0.729839 5 H s 47 0.689876 10 C py + 15 0.658715 2 C s 31 0.600690 6 C px + 35 -0.580102 7 H s 9 -0.577063 1 C pz + + Vector 47 Occ=0.000000D+00 E= 1.226933D+00 + MO Center= 1.9D-01, 7.7D-03, -2.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.813064 2 C py 30 1.599861 6 C s + 45 -1.602206 10 C s 16 -1.578190 2 C px + 31 -1.408696 6 C px 46 1.323816 10 C px + 18 -0.851747 2 C pz 47 0.752213 10 C py + 34 -0.693314 7 H s 49 0.692410 11 H s + + Vector 48 Occ=0.000000D+00 E= 1.461704D+00 + MO Center= 1.7D-01, -2.4D-02, -9.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.431784 2 C px 6 1.817859 1 C s + 17 1.683112 2 C py 46 -1.502957 10 C px + 32 -1.299502 6 C py 30 -1.103112 6 C s + 45 -1.099825 10 C s 18 -0.808678 2 C pz + 7 0.739988 1 C px 33 0.727867 6 C pz + + Vector 49 Occ=0.000000D+00 E= 1.496017D+00 + MO Center= 3.3D-01, 8.0D-02, -5.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.709443 6 C s 45 1.713088 10 C s + 6 1.340559 1 C s 26 -1.105153 6 C s + 41 -1.106570 10 C s 2 -0.728252 1 C s + 18 -0.660659 2 C pz 11 -0.523188 2 C s + 37 -0.514960 8 H s 52 -0.516065 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.670214D+00 + MO Center= 7.1D-01, 3.3D-01, 7.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.350493 6 C s 45 -3.339608 10 C s + 17 1.808391 2 C py 26 -1.383412 6 C s + 41 1.380357 10 C s 16 -1.022685 2 C px + 31 -0.727327 6 C px 47 0.694330 10 C py + 18 -0.547357 2 C pz 35 -0.463512 7 H s + + Vector 51 Occ=0.000000D+00 E= 1.889487D+00 + MO Center= -4.0D-01, -3.0D-01, 3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.237176 1 C s 16 2.735647 2 C px + 30 -2.727694 6 C s 45 -2.734053 10 C s + 15 2.277275 2 C s 2 -1.595255 1 C s + 17 1.443248 2 C py 32 -0.957112 6 C py + 47 0.867077 10 C py 26 0.737357 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.081267D+00 + MO Center= -2.0D-01, -2.4D-01, -1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.449175 2 C s 6 -3.116399 1 C s + 11 -1.872851 2 C s 30 -1.834099 6 C s + 45 -1.836315 10 C s 2 1.136203 1 C s + 7 -0.630987 1 C px 47 0.607908 10 C py + 38 -0.520227 9 H s 32 -0.495110 6 C py center of mass -------------- - x = 0.08883737 y = -0.10812755 z = 0.04561002 + x = 0.08883703 y = -0.10812899 z = 0.04560457 moments of inertia (a.u.) ------------------ - 188.980934570043 -16.004702044272 -3.872121351324 - -16.004702044272 218.612386500859 40.411357929439 - -3.872121351324 40.411357929439 356.377744369771 + 188.979921878679 -16.005181997211 -3.871989634592 + -16.005181997211 218.611697007160 40.410745529979 + -3.871989634592 40.410745529979 356.376633956479 Multipole analysis of the density --------------------------------- @@ -8831,19 +13372,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.381753 -1.300642 -1.300642 2.219530 - 1 0 1 0 -0.257422 1.824039 1.824039 -3.905501 - 1 0 0 1 -0.131557 -0.638916 -0.638916 1.146275 + 1 1 0 0 -0.381870 -1.300696 -1.300696 2.219522 + 1 0 1 0 -0.257232 1.824153 1.824153 -3.905537 + 1 0 0 1 -0.131599 -0.638867 -0.638867 1.146136 - 2 2 0 0 -19.825455 -72.670912 -72.670912 125.516369 - 2 1 1 0 1.118904 -5.090651 -5.090651 11.300207 - 2 1 0 1 -0.501456 -1.131879 -1.131879 1.762302 - 2 0 2 0 -21.197670 -63.201953 -63.201953 105.206237 - 2 0 1 1 0.355285 12.554782 12.554782 -24.754278 - 2 0 0 2 -19.932025 -20.506904 -20.506904 21.081783 + 2 2 0 0 -19.825913 -72.670955 -72.670955 125.515997 + 2 1 1 0 1.119100 -5.090689 -5.090689 11.300479 + 2 1 0 1 -0.501476 -1.131852 -1.131852 1.762229 + 2 0 2 0 -21.197729 -63.201706 -63.201706 105.205683 + 2 0 1 1 0.355189 12.554549 12.554549 -24.753908 + 2 0 0 2 -19.932024 -20.506822 -20.506822 21.081620 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -8864,28 +13466,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.342550 -1.404226 0.284384 0.001478 -0.002285 -0.010642 - 2 C 0.174118 -0.047745 0.086548 0.018256 0.017721 0.026928 - 3 H -2.847347 -2.220112 -1.503111 0.003739 0.005585 0.011755 - 4 H -3.837132 -0.129974 0.827795 0.006511 -0.009085 -0.002737 - 5 H -2.273820 -2.910436 1.655435 -0.003027 0.007874 -0.007769 - 6 C 2.380394 -1.345878 0.504381 -0.052032 0.033918 -0.005032 - 7 H 2.441572 -2.853602 1.854201 0.002611 0.018716 0.006908 - 8 H 4.143172 -0.300206 0.363766 0.001195 -0.000931 -0.001357 - 9 H 0.992775 -0.402271 -2.599135 0.006405 -0.011599 -0.051772 - 10 C 0.248905 2.440746 -0.639842 0.000186 -0.058094 0.022003 - 11 H -1.252347 3.701226 -0.130002 0.014424 -0.002619 0.013532 - 12 H 2.087463 3.352491 -0.735501 0.000255 0.000798 -0.001816 + 1 C -2.342550 -1.404227 0.284378 0.001479 -0.002285 -0.010645 + 2 C 0.174107 -0.047752 0.086527 0.018252 0.017714 0.026927 + 3 H -2.847341 -2.220110 -1.503114 0.003740 0.005587 0.011757 + 4 H -3.837124 -0.129971 0.827795 0.006511 -0.009084 -0.002737 + 5 H -2.273812 -2.910432 1.655436 -0.003027 0.007874 -0.007769 + 6 C 2.380393 -1.345873 0.504373 -0.052027 0.033924 -0.005028 + 7 H 2.441563 -2.853578 1.854209 0.002610 0.018718 0.006903 + 8 H 4.143159 -0.300202 0.363764 0.001190 -0.000934 -0.001357 + 9 H 0.992770 -0.402269 -2.599128 0.006406 -0.011600 -0.051770 + 10 C 0.248914 2.440743 -0.639834 0.000190 -0.058092 0.022000 + 11 H -1.252334 3.701208 -0.129989 0.014426 -0.002620 0.013534 + 12 H 2.087458 3.352476 -0.735498 0.000251 0.000797 -0.001815 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.17294664893939 + neb: final energy -156.17294627311486 neb: running bead 4 NWChem DFT Module @@ -8895,6 +13497,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -8911,9 +13523,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -8942,7 +13554,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -8954,315 +13566,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 52.8 - Time prior to 1st pass: 52.8 + Time after variat. SCF: 11.0 + Time prior to 1st pass: 11.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216105 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.908D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152472 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2948239918 -2.77D+02 9.92D-05 1.66D-05 53.4 - d= 0,ls=0.0,diis 2 -156.2948274819 -3.49D-06 2.00D-05 3.67D-07 53.6 - d= 0,ls=0.0,diis 3 -156.2948274919 -1.00D-08 1.02D-05 4.22D-07 53.9 - d= 0,ls=0.0,diis 4 -156.2948275421 -5.02D-08 3.65D-06 2.22D-08 54.2 - d= 0,ls=0.0,diis 5 -156.2948275447 -2.68D-09 1.08D-06 5.44D-09 54.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2948275454 -6.97D-10 2.55D-07 9.40D-11 54.8 - d= 0,ls=0.0,diis 7 -156.2948275455 -1.79D-11 1.11D-07 7.00D-12 55.1 + d= 0,ls=0.0,diis 1 -156.2948228513 -2.77D+02 9.87D-05 1.66D-05 11.0 + d= 0,ls=0.0,diis 2 -156.2948263292 -3.48D-06 1.94D-05 3.52D-07 11.1 + d= 0,ls=0.0,diis 3 -156.2948263325 -3.24D-09 1.08D-05 4.58D-07 11.1 + d= 0,ls=0.0,diis 4 -156.2948263868 -5.43D-08 3.83D-06 2.78D-08 11.1 - Total DFT energy = -156.294827545457 - One electron energy = -448.258737233370 - Coulomb energy = 195.383251046775 - Exchange-Corr. energy = -24.592615847709 - Nuclear repulsion energy = 121.173274488847 + Total DFT energy = -156.294826386786 + One electron energy = -448.258750635046 + Coulomb energy = 195.383153277020 + Exchange-Corr. energy = -24.592613667408 + Nuclear repulsion energy = 121.173384638648 - Numeric. integr. density = 31.999977361801 + Numeric. integr. density = 31.999977365050 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008403D+01 + Vector 1 Occ=2.000000D+00 E=-1.013178D+01 + MO Center= 1.7D-01, 1.2D+00, -5.0D-01, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.972423 10 C s 10 -0.163390 2 C s + 41 0.109700 10 C s 45 -0.090341 10 C s + 15 0.032391 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013002D+01 + MO Center= 1.4D-01, -6.7D-02, 5.9D-02, r^2= 8.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.972296 2 C s 40 0.163494 10 C s + 11 0.109956 2 C s 15 -0.094818 2 C s + 30 0.031872 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011170D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986041 1 C s 2 0.112749 1 C s + 6 -0.096004 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008402D+01 MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985433 6 C s + 25 0.985433 6 C s 26 0.106862 6 C s + 30 -0.081642 6 C s - Vector 5 Occ=2.000000D+00 E=-8.249582D-01 + Vector 5 Occ=2.000000D+00 E=-8.249619D-01 MO Center= 1.0D-01, 5.2D-02, -6.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363530 2 C s 45 0.259946 10 C s - 6 0.192987 1 C s 11 0.168988 2 C s - 10 -0.167121 2 C s 30 0.155381 6 C s + 15 0.363531 2 C s 45 0.259949 10 C s + 6 0.192978 1 C s 11 0.168989 2 C s + 10 -0.167122 2 C s 30 0.155383 6 C s + 40 -0.116059 10 C s 41 0.115615 10 C s + 26 0.097085 6 C s 2 0.089413 1 C s - Vector 6 Occ=2.000000D+00 E=-6.995421D-01 + Vector 6 Occ=2.000000D+00 E=-6.995427D-01 MO Center= -7.0D-01, -2.5D-01, -1.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.541006 1 C s 45 -0.352554 10 C s - 1 -0.177519 1 C s 2 0.167797 1 C s + 6 0.540999 1 C s 45 -0.352565 10 C s + 1 -0.177517 1 C s 2 0.167795 1 C s + 40 0.117456 10 C s 13 -0.116133 2 C py + 41 -0.112373 10 C s 23 0.107196 5 H s + 19 0.103934 3 H s 12 -0.103256 2 C px - Vector 7 Occ=2.000000D+00 E=-6.717214D-01 + Vector 7 Occ=2.000000D+00 E=-6.717250D-01 MO Center= 6.0D-01, -1.5D-01, 1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422441 6 C s 45 -0.332966 10 C s - 26 0.179486 6 C s 25 -0.172318 6 C s - 6 -0.163713 1 C s 12 0.152567 2 C px + 30 0.422432 6 C s 45 -0.332960 10 C s + 26 0.179486 6 C s 25 -0.172317 6 C s + 6 -0.163733 1 C s 12 0.152575 2 C px + 13 -0.125477 2 C py 40 0.109671 10 C s + 41 -0.107481 10 C s 15 0.104377 2 C s - Vector 8 Occ=2.000000D+00 E=-5.246952D-01 + Vector 8 Occ=2.000000D+00 E=-5.246976D-01 MO Center= 3.0D-01, 2.0D-01, 4.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.456557 2 C s 45 -0.271864 10 C s - 30 -0.251846 6 C s 43 -0.215153 10 C py - 6 -0.173167 1 C s + 15 0.456551 2 C s 45 -0.271864 10 C s + 30 -0.251843 6 C s 43 -0.215159 10 C py + 6 -0.173172 1 C s 27 -0.134251 6 C px + 3 0.130995 1 C px 51 -0.120424 12 H s + 10 -0.119152 2 C s 49 -0.119169 11 H s - Vector 9 Occ=2.000000D+00 E=-4.692323D-01 + Vector 9 Occ=2.000000D+00 E=-4.692347D-01 MO Center= -8.1D-02, 2.9D-01, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.181246 10 C px 49 -0.171746 11 H s - 43 -0.154619 10 C py + 42 0.181242 10 C px 49 -0.171746 11 H s + 43 -0.154623 10 C py 3 -0.143968 1 C px + 14 -0.135087 2 C pz 46 0.127422 10 C px + 12 0.124254 2 C px 50 -0.122633 11 H s + 19 0.116985 3 H s 6 0.112027 1 C s - Vector 10 Occ=2.000000D+00 E=-4.505277D-01 + Vector 10 Occ=2.000000D+00 E=-4.505296D-01 MO Center= 3.8D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.220877 6 C px 30 0.188159 6 C s - 42 -0.176534 10 C px 4 0.170398 1 C py - 12 -0.158226 2 C px + 27 0.220879 6 C px 30 0.188169 6 C s + 42 -0.176547 10 C px 4 0.170389 1 C py + 12 -0.158236 2 C px 51 -0.140941 12 H s + 13 0.137485 2 C py 23 -0.128722 5 H s + 43 -0.128354 10 C py 46 -0.127115 10 C px - Vector 11 Occ=2.000000D+00 E=-4.306993D-01 - MO Center= -2.9D-01, -3.6D-01, 9.9D-02, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.307009D-01 + MO Center= -2.8D-01, -3.6D-01, 9.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.196230 6 C py 5 0.179843 1 C pz - 21 0.169639 4 H s 3 -0.150349 1 C px + 28 0.196233 6 C py 5 0.179832 1 C pz + 21 0.169637 4 H s 3 -0.150351 1 C px + 22 0.145001 4 H s 13 0.142438 2 C py + 44 0.140635 10 C pz 9 0.134787 1 C pz + 32 0.125943 6 C py 34 -0.125446 7 H s - Vector 12 Occ=2.000000D+00 E=-3.938528D-01 + Vector 12 Occ=2.000000D+00 E=-3.938545D-01 MO Center= -4.0D-01, -3.5D-01, -8.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.273138 1 C pz 9 0.217849 1 C pz - 19 -0.192221 3 H s 20 -0.174247 3 H s - 28 -0.158061 6 C py + 5 0.273144 1 C pz 9 0.217854 1 C pz + 19 -0.192227 3 H s 20 -0.174252 3 H s + 28 -0.158054 6 C py 43 -0.133723 10 C py + 49 -0.125753 11 H s 47 -0.122230 10 C py + 34 0.121496 7 H s 35 0.121592 7 H s - Vector 13 Occ=2.000000D+00 E=-3.723849D-01 + Vector 13 Occ=2.000000D+00 E=-3.723845D-01 MO Center= -4.7D-01, -3.2D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.276536 1 C py 8 0.223708 1 C py - 23 -0.212877 5 H s 24 -0.200849 5 H s - 42 0.182419 10 C px + 4 0.276542 1 C py 8 0.223714 1 C py + 23 -0.212883 5 H s 24 -0.200855 5 H s + 42 0.182414 10 C px 21 0.144350 4 H s + 51 0.143135 12 H s 52 0.141694 12 H s + 22 0.136114 4 H s 27 -0.134572 6 C px - Vector 14 Occ=2.000000D+00 E=-3.466971D-01 + Vector 14 Occ=2.000000D+00 E=-3.466992D-01 MO Center= 2.4D-01, -1.0D-01, 9.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.270744 1 C px 12 -0.262388 2 C px - 27 0.218995 6 C px 7 0.210766 1 C px - 37 0.188451 8 H s 16 -0.177014 2 C px - 36 0.162702 8 H s 52 0.159553 12 H s - 42 0.152004 10 C px + 3 0.270740 1 C px 12 -0.262389 2 C px + 27 0.218991 6 C px 7 0.210762 1 C px + 37 0.188441 8 H s 16 -0.177014 2 C px + 36 0.162694 8 H s 52 0.159554 12 H s + 42 0.152020 10 C px 31 0.142604 6 C px - Vector 15 Occ=2.000000D+00 E=-3.309518D-01 + Vector 15 Occ=2.000000D+00 E=-3.309527D-01 MO Center= 2.4D-01, 1.9D-01, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.250733 2 C py 44 0.229644 10 C pz - 48 0.197842 10 C pz 39 -0.196135 9 H s - 17 0.184242 2 C py 29 0.174190 6 C pz + 13 0.250739 2 C py 44 0.229641 10 C pz + 48 0.197839 10 C pz 39 -0.196126 9 H s + 17 0.184246 2 C py 29 0.174192 6 C pz + 35 0.145556 7 H s 43 -0.143728 10 C py + 33 0.142898 6 C pz 42 0.141088 10 C px - Vector 16 Occ=2.000000D+00 E=-2.101548D-01 + Vector 16 Occ=2.000000D+00 E=-2.101577D-01 MO Center= 6.7D-01, -2.4D-01, 1.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.317272 6 C pz 18 0.310360 2 C pz - 29 0.276604 6 C pz 14 0.271562 2 C pz - 32 0.231711 6 C py 39 0.231936 9 H s - 28 0.211365 6 C py 48 -0.202085 10 C pz - 44 -0.184626 10 C pz + 33 0.317261 6 C pz 18 0.310361 2 C pz + 29 0.276596 6 C pz 14 0.271567 2 C pz + 32 0.231711 6 C py 39 0.231935 9 H s + 28 0.211366 6 C py 48 -0.202090 10 C pz + 44 -0.184632 10 C pz 38 0.119532 9 H s - Vector 17 Occ=0.000000D+00 E= 4.195576D-02 + Vector 17 Occ=0.000000D+00 E= 4.195926D-02 MO Center= 4.5D-01, -3.7D-01, -3.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.648718 2 C pz 39 0.521581 9 H s - 33 -0.501693 6 C pz 20 0.418164 3 H s - 14 0.356564 2 C pz 32 -0.321201 6 C py - 29 -0.244249 6 C pz 17 0.187688 2 C py - 28 -0.169016 6 C py 50 -0.157516 11 H s + 18 0.648737 2 C pz 39 0.521454 9 H s + 33 -0.501720 6 C pz 20 0.418145 3 H s + 14 0.356570 2 C pz 32 -0.321223 6 C py + 29 -0.244264 6 C pz 17 0.187693 2 C py + 28 -0.169020 6 C py 50 -0.157582 11 H s - Vector 18 Occ=0.000000D+00 E= 5.337803D-02 + Vector 18 Occ=0.000000D+00 E= 5.337083D-02 MO Center= 7.9D-02, 6.5D-01, -9.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.038984 9 H s 45 -0.896397 10 C s - 48 0.627715 10 C pz 50 0.436352 11 H s - 6 -0.300774 1 C s 44 0.276730 10 C pz - 22 0.255095 4 H s 30 -0.240340 6 C s - 46 0.194759 10 C px 20 0.190017 3 H s + 39 1.039045 9 H s 45 -0.896378 10 C s + 48 0.627710 10 C pz 50 0.436324 11 H s + 6 -0.300768 1 C s 44 0.276733 10 C pz + 22 0.255054 4 H s 30 -0.240295 6 C s + 46 0.194764 10 C px 20 0.190065 3 H s - Vector 19 Occ=0.000000D+00 E= 1.350775D-01 + Vector 19 Occ=0.000000D+00 E= 1.350780D-01 MO Center= 1.9D-01, -5.6D-02, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.310115 1 C s 52 -1.014553 12 H s - 24 -0.926548 5 H s 45 0.669710 10 C s - 37 -0.665234 8 H s 30 0.573937 6 C s - 22 -0.530348 4 H s 31 0.475239 6 C px - 46 0.465219 10 C px 35 -0.451643 7 H s + 6 1.310108 1 C s 52 -1.014587 12 H s + 24 -0.926535 5 H s 45 0.669759 10 C s + 37 -0.665226 8 H s 30 0.573933 6 C s + 22 -0.530361 4 H s 31 0.475231 6 C px + 46 0.465227 10 C px 35 -0.451630 7 H s - Vector 20 Occ=0.000000D+00 E= 1.682169D-01 + Vector 20 Occ=0.000000D+00 E= 1.682154D-01 MO Center= -2.7D-01, 6.3D-01, -6.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.080497 11 H s 22 0.877599 4 H s - 52 -0.857342 12 H s 46 0.814959 10 C px - 7 0.725489 1 C px 6 -0.560931 1 C s - 48 -0.475243 10 C pz 20 0.446289 3 H s - 35 0.446513 7 H s 37 -0.432248 8 H s + 50 1.080630 11 H s 22 0.877640 4 H s + 52 -0.857268 12 H s 46 0.814969 10 C px + 7 0.725474 1 C px 6 -0.560863 1 C s + 48 -0.475284 10 C pz 20 0.446240 3 H s + 35 0.446378 7 H s 37 -0.432174 8 H s - Vector 21 Occ=0.000000D+00 E= 1.725897D-01 + Vector 21 Occ=0.000000D+00 E= 1.725888D-01 MO Center= -3.5D-01, -7.5D-01, 5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.050764 4 H s 24 0.966133 5 H s - 8 0.956185 1 C py 35 0.900947 7 H s - 37 -0.672776 8 H s 32 0.587769 6 C py - 6 0.461327 1 C s 33 -0.365130 6 C pz - 47 0.329063 10 C py 4 0.256312 1 C py + 22 -1.050684 4 H s 24 0.966098 5 H s + 8 0.956161 1 C py 35 0.900992 7 H s + 37 -0.672800 8 H s 32 0.587771 6 C py + 6 0.461362 1 C s 33 -0.365151 6 C pz + 47 0.329009 10 C py 4 0.256307 1 C py - Vector 22 Occ=0.000000D+00 E= 1.844299D-01 + Vector 22 Occ=0.000000D+00 E= 1.844264D-01 MO Center= -6.6D-01, 3.3D-01, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.676866 1 C s 45 -1.217841 10 C s - 50 1.220144 11 H s 20 -0.998818 3 H s - 24 -0.664512 5 H s 47 -0.617370 10 C py - 52 0.616815 12 H s 22 -0.526626 4 H s - 48 -0.358608 10 C pz 30 -0.337983 6 C s + 6 1.676840 1 C s 45 -1.217936 10 C s + 50 1.220104 11 H s 20 -0.998777 3 H s + 24 -0.664553 5 H s 47 -0.617364 10 C py + 52 0.616964 12 H s 22 -0.526677 4 H s + 48 -0.358594 10 C pz 30 -0.337789 6 C s - Vector 23 Occ=0.000000D+00 E= 2.029973D-01 + Vector 23 Occ=0.000000D+00 E= 2.029991D-01 MO Center= 1.3D+00, -1.6D-01, 4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.830030 6 C s 45 -1.250751 10 C s - 37 -1.206814 8 H s 35 -1.044668 7 H s - 52 0.760789 12 H s 6 -0.594383 1 C s - 50 0.548248 11 H s 31 0.390135 6 C px - 15 0.384218 2 C s 16 -0.350673 2 C px + 30 1.830002 6 C s 45 -1.250709 10 C s + 37 -1.206793 8 H s 35 -1.044697 7 H s + 52 0.760770 12 H s 6 -0.594557 1 C s + 50 0.548120 11 H s 31 0.390162 6 C px + 15 0.384447 2 C s 16 -0.350702 2 C px - Vector 24 Occ=0.000000D+00 E= 2.106429D-01 + Vector 24 Occ=0.000000D+00 E= 2.106430D-01 MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.500777 3 H s 9 1.303634 1 C pz - 22 -0.904217 4 H s 24 -0.746423 5 H s - 15 0.632727 2 C s 30 -0.536497 6 C s - 45 -0.495352 10 C s 18 -0.387061 2 C pz - 5 0.335244 1 C pz 50 0.318246 11 H s + 20 1.500746 3 H s 9 1.303621 1 C pz + 22 -0.904230 4 H s 24 -0.746432 5 H s + 15 0.632725 2 C s 30 -0.536830 6 C s + 45 -0.495103 10 C s 18 -0.387039 2 C pz + 5 0.335239 1 C pz 50 0.318104 11 H s - Vector 25 Occ=0.000000D+00 E= 2.425252D-01 + Vector 25 Occ=0.000000D+00 E= 2.425244D-01 MO Center= 2.0D-01, -1.9D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.971715 5 H s 35 -0.934665 7 H s - 52 -0.898675 12 H s 46 0.876234 10 C px - 50 0.862776 11 H s 37 0.786755 8 H s - 22 -0.692021 4 H s 7 -0.682504 1 C px - 32 -0.595606 6 C py 6 -0.575571 1 C s + 24 0.971744 5 H s 35 -0.934663 7 H s + 52 -0.898669 12 H s 46 0.876202 10 C px + 50 0.862692 11 H s 37 0.786763 8 H s + 22 -0.692002 4 H s 7 -0.682548 1 C px + 32 -0.595594 6 C py 6 -0.575636 1 C s - Vector 26 Occ=0.000000D+00 E= 2.649187D-01 + Vector 26 Occ=0.000000D+00 E= 2.649172D-01 MO Center= -3.5D-01, -2.3D-01, 1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.932003 2 C s 6 -1.141225 1 C s - 7 -0.985299 1 C px 45 -0.958607 10 C s - 47 0.898006 10 C py 8 -0.785748 1 C py - 30 -0.776447 6 C s 16 -0.743538 2 C px - 35 0.626014 7 H s 31 0.549948 6 C px + 15 2.931981 2 C s 6 -1.141151 1 C s + 7 -0.985253 1 C px 45 -0.958650 10 C s + 47 0.898068 10 C py 8 -0.785751 1 C py + 30 -0.776488 6 C s 16 -0.743516 2 C px + 35 0.626040 7 H s 31 0.549898 6 C px - Vector 27 Occ=0.000000D+00 E= 3.594432D-01 + Vector 27 Occ=0.000000D+00 E= 3.594421D-01 MO Center= 3.2D-01, 2.1D-01, -6.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.971037 2 C py 45 -1.803765 10 C s - 47 1.666348 10 C py 16 1.522861 2 C px - 32 -1.296942 6 C py 15 1.230328 2 C s - 7 1.173679 1 C px 6 1.069518 1 C s - 37 1.023462 8 H s 35 -1.009603 7 H s + 17 1.971045 2 C py 45 -1.803652 10 C s + 47 1.666283 10 C py 16 1.522820 2 C px + 32 -1.296969 6 C py 15 1.230102 2 C s + 7 1.173722 1 C px 6 1.069537 1 C s + 37 1.023541 8 H s 35 -1.009679 7 H s - Vector 28 Occ=0.000000D+00 E= 4.388141D-01 + Vector 28 Occ=0.000000D+00 E= 4.388202D-01 MO Center= 9.9D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.799140 6 C s 16 -2.481377 2 C px - 31 -2.465982 6 C px 15 -2.029916 2 C s - 17 1.691838 2 C py 32 1.097361 6 C py - 18 -1.015574 2 C pz 46 0.891515 10 C px - 8 -0.859492 1 C py 33 -0.842796 6 C pz + 30 2.799291 6 C s 16 -2.481462 2 C px + 31 -2.466068 6 C px 15 -2.030185 2 C s + 17 1.691765 2 C py 32 1.097403 6 C py + 18 -1.015603 2 C pz 46 0.891493 10 C px + 8 -0.859489 1 C py 33 -0.842896 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.438566D-01 + Vector 29 Occ=0.000000D+00 E= 6.438556D-01 MO Center= -5.4D-01, 7.3D-02, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.616054 1 C py 46 -0.578993 10 C px - 4 -0.466256 1 C py 42 0.444518 10 C px - 23 0.388681 5 H s 9 -0.378339 1 C pz - 47 -0.346808 10 C py 15 -0.319826 2 C s - 43 0.305336 10 C py 51 0.301583 12 H s + 8 0.616005 1 C py 46 -0.578979 10 C px + 4 -0.466250 1 C py 42 0.444524 10 C px + 23 0.388674 5 H s 9 -0.378323 1 C pz + 47 -0.346817 10 C py 15 -0.319851 2 C s + 43 0.305340 10 C py 51 0.301588 12 H s + + Vector 30 Occ=0.000000D+00 E= 6.821187D-01 + MO Center= -2.5D-01, -4.0D-01, 3.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.877563 1 C px 3 -0.635593 1 C px + 16 0.544084 2 C px 46 -0.509028 10 C px + 32 -0.486278 6 C py 47 0.368232 10 C py + 9 -0.326750 1 C pz 43 -0.313428 10 C py + 6 0.308598 1 C s 34 -0.299128 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.185893D-01 + MO Center= -2.8D-01, -4.4D-01, 3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.645401 1 C py 9 0.617441 1 C pz + 7 0.571835 1 C px 16 0.463563 2 C px + 14 -0.386696 2 C pz 3 -0.378180 1 C px + 48 0.376701 10 C pz 19 0.374154 3 H s + 33 0.375174 6 C pz 5 -0.359331 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293299D-01 + MO Center= 2.2D-01, 2.5D-01, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.864462 10 C py 16 -0.671472 2 C px + 9 0.537710 1 C pz 15 0.511879 2 C s + 43 -0.489121 10 C py 29 -0.469517 6 C pz + 7 -0.460246 1 C px 44 0.456673 10 C pz + 30 0.407848 6 C s 33 0.400819 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.818893D-01 + MO Center= 3.2D-01, 3.2D-01, -9.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.841489 10 C pz 47 0.783364 10 C py + 18 -0.758880 2 C pz 33 0.688948 6 C pz + 44 -0.645611 10 C pz 29 -0.549892 6 C pz + 8 -0.469647 1 C py 30 0.446297 6 C s + 16 -0.376745 2 C px 17 0.336418 2 C py + + Vector 34 Occ=0.000000D+00 E= 7.992151D-01 + MO Center= 1.2D-01, 3.5D-01, -3.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.020130 2 C pz 9 -0.887691 1 C pz + 39 0.754783 9 H s 16 0.710665 2 C px + 30 -0.649624 6 C s 38 -0.559279 9 H s + 45 0.546415 10 C s 32 0.444759 6 C py + 51 -0.421340 12 H s 7 -0.401872 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.128954D-01 + MO Center= 5.8D-01, 3.2D-02, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.627449 10 C pz 16 0.615546 2 C px + 47 -0.593590 10 C py 30 -0.583965 6 C s + 39 -0.537852 9 H s 33 0.525443 6 C pz + 17 -0.493750 2 C py 29 -0.474133 6 C pz + 28 -0.468504 6 C py 44 0.466312 10 C pz + + Vector 36 Occ=0.000000D+00 E= 8.607272D-01 + MO Center= 3.7D-01, -4.2D-01, 3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.038657 2 C py 18 -0.901299 2 C pz + 47 0.825539 10 C py 34 0.585469 7 H s + 7 0.555583 1 C px 13 -0.527825 2 C py + 14 0.491607 2 C pz 31 -0.440248 6 C px + 45 -0.439440 10 C s 39 -0.382958 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.676734D-01 + MO Center= 5.5D-01, -3.4D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.902630 2 C px 7 0.743038 1 C px + 12 -0.683797 2 C px 36 -0.575966 8 H s + 31 0.569110 6 C px 17 0.467812 2 C py + 48 -0.416301 10 C pz 27 -0.388582 6 C px + 33 0.382735 6 C pz 39 -0.341010 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.097679D-01 + MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.581884 2 C py 8 -1.227345 1 C py + 48 -0.720445 10 C pz 30 0.710335 6 C s + 22 0.674910 4 H s 16 -0.670600 2 C px + 45 -0.654495 10 C s 7 0.644425 1 C px + 9 -0.617096 1 C pz 39 -0.596358 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.794440D-01 + MO Center= 5.3D-01, 4.4D-01, -3.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.275180 10 C px 16 -1.135531 2 C px + 52 -1.003093 12 H s 37 -0.772905 8 H s + 6 -0.734904 1 C s 32 0.675486 6 C py + 39 0.661098 9 H s 18 0.572846 2 C pz + 31 0.571940 6 C px 42 -0.564103 10 C px + + Vector 40 Occ=0.000000D+00 E= 1.003014D+00 + MO Center= -7.0D-01, -4.9D-01, -1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.118889 1 C pz 8 1.065236 1 C py + 24 1.001592 5 H s 17 -0.815321 2 C py + 20 -0.796297 3 H s 45 0.769787 10 C s + 7 -0.698034 1 C px 46 0.637389 10 C px + 5 0.604782 1 C pz 18 0.579914 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.025922D+00 + MO Center= -1.1D-01, 5.6D-01, 5.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.069209 11 H s 46 0.955809 10 C px + 32 0.852399 6 C py 16 -0.846298 2 C px + 49 -0.724817 11 H s 35 0.631603 7 H s + 18 -0.599266 2 C pz 6 -0.571236 1 C s + 52 -0.568079 12 H s 17 -0.483406 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.065114D+00 + MO Center= 2.6D-01, -2.1D-01, 2.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.125410 8 H s 32 1.045005 6 C py + 35 0.989911 7 H s 22 0.872888 4 H s + 46 -0.869155 10 C px 31 0.808843 6 C px + 50 -0.760962 11 H s 52 0.732438 12 H s + 8 -0.682341 1 C py 20 -0.565304 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.079528D+00 + MO Center= -5.2D-01, -5.2D-01, -9.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.056368 3 H s 22 -0.815253 4 H s + 37 -0.771649 8 H s 35 0.676640 7 H s + 19 -0.667872 3 H s 21 0.643050 4 H s + 32 0.577724 6 C py 33 -0.524531 6 C pz + 39 -0.524662 9 H s 9 0.517024 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.091830D+00 + MO Center= -8.1D-01, -7.1D-01, 2.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.909993 5 H s 24 -0.771719 5 H s + 46 0.751231 10 C px 21 -0.498826 4 H s + 31 -0.497013 6 C px 32 -0.491982 6 C py + 19 -0.402511 3 H s 20 0.398197 3 H s + 22 0.393014 4 H s 51 -0.353287 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.137846D+00 + MO Center= -5.9D-01, 2.9D-01, 4.9D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.236828 2 C py 47 1.126628 10 C py + 52 -0.825597 12 H s 24 0.803596 5 H s + 50 -0.798585 11 H s 49 0.669032 11 H s + 46 0.575804 10 C px 16 -0.572566 2 C px + 30 0.574308 6 C s 22 0.533960 4 H s + + Vector 46 Occ=0.000000D+00 E= 1.140239D+00 + MO Center= 5.8D-01, -2.2D-01, 2.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007059 6 C px 35 -0.994072 7 H s + 47 -0.785892 10 C py 24 0.752810 5 H s + 17 -0.723798 2 C py 37 -0.725685 8 H s + 32 -0.679734 6 C py 51 -0.638506 12 H s + 52 0.637143 12 H s 16 0.625626 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.218479D+00 + MO Center= 2.4D-01, 3.4D-01, -2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.078483 2 C px 30 -1.896293 6 C s + 31 1.154067 6 C px 45 1.158244 10 C s + 46 -1.139906 10 C px 17 -1.096846 2 C py + 15 0.866516 2 C s 6 0.855012 1 C s + 18 0.814511 2 C pz 12 -0.662807 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.460565D+00 + MO Center= 4.0D-01, -4.4D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.609831 6 C s 16 -1.716288 2 C px + 26 -1.231491 6 C s 11 -0.823277 2 C s + 45 0.822799 10 C s 37 -0.745184 8 H s + 2 -0.674432 1 C s 7 -0.643926 1 C px + 32 0.619400 6 C py 15 0.560381 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.495029D+00 + MO Center= 7.5D-01, -5.1D-01, 2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.461131 2 C py 45 -2.417574 10 C s + 32 -1.951981 6 C py 16 1.757841 2 C px + 6 1.679520 1 C s 18 -1.560667 2 C pz + 31 -1.423104 6 C px 30 1.132956 6 C s + 33 1.040982 6 C pz 35 -0.902729 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.761697D+00 + MO Center= 1.9D-01, 3.5D-01, -1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.120702 10 C s 6 2.373242 1 C s + 41 -1.527563 10 C s 30 -1.517249 6 C s + 15 -1.329155 2 C s 2 -0.980653 1 C s + 16 0.945809 2 C px 26 0.786696 6 C s + 47 -0.613942 10 C py 52 -0.612496 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.829683D+00 + MO Center= 4.3D-01, -6.9D-02, 1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.661789 2 C s 30 -3.652470 6 C s + 45 -2.570400 10 C s 16 1.874331 2 C px + 11 -1.579365 2 C s 6 1.155850 1 C s + 26 1.011001 6 C s 32 -0.904464 6 C py + 31 0.781085 6 C px 41 0.730522 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.041936D+00 + MO Center= -6.6D-01, -2.8D-01, -8.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.678407 1 C s 15 -2.437139 2 C s + 45 -2.101162 10 C s 17 1.672294 2 C py + 2 -1.651651 1 C s 16 1.368894 2 C px + 41 0.981342 10 C s 11 0.954177 2 C s + 7 0.899461 1 C px 30 0.884053 6 C s center of mass -------------- - x = 0.13157609 y = -0.18568274 z = 0.07039643 + x = 0.13158173 y = -0.18568513 z = 0.07039286 moments of inertia (a.u.) ------------------ - 198.228235451446 -21.628303885819 -15.100614876423 - -21.628303885819 231.832072655510 60.900458403118 - -15.100614876423 60.900458403118 344.375681156378 + 198.228268733622 -21.628465200737 -15.101329028667 + -21.628465200737 231.831742903438 60.900418906851 + -15.101329028667 60.900418906851 344.374507263192 Multipole analysis of the density --------------------------------- @@ -9271,19 +14140,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.250027 -1.779722 -1.779722 3.309416 - 1 0 1 0 0.140620 3.011933 3.011933 -5.883246 - 1 0 0 1 -0.050013 -0.914185 -0.914185 1.778357 + 1 1 0 0 -0.249958 -1.779759 -1.779759 3.309560 + 1 0 1 0 0.140543 3.011925 3.011925 -5.883308 + 1 0 0 1 -0.049984 -0.914125 -0.914125 1.778265 - 2 2 0 0 -19.534596 -71.244683 -71.244683 122.954770 - 2 1 1 0 0.661832 -6.899480 -6.899480 14.460792 - 2 1 0 1 -0.259218 -4.579636 -4.579636 8.900055 - 2 0 2 0 -19.446668 -60.601247 -60.601247 101.755827 - 2 0 1 1 -0.036423 19.026419 19.026419 -38.089260 - 2 0 0 2 -20.882183 -26.307416 -26.307416 31.732649 + 2 2 0 0 -19.534337 -71.244346 -71.244346 122.954354 + 2 1 1 0 0.661728 -6.899554 -6.899554 14.460836 + 2 1 0 1 -0.259227 -4.579818 -4.579818 8.900409 + 2 0 2 0 -19.446571 -60.601108 -60.601108 101.755646 + 2 0 1 1 -0.036375 19.026378 19.026378 -38.089132 + 2 0 0 2 -20.882111 -26.307493 -26.307493 31.732875 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -9304,43 +14234,69 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.284809 -1.505297 0.315985 -0.004449 -0.005092 -0.006169 - 2 C 0.255685 -0.193807 0.142927 -0.012709 0.040163 -0.067872 - 3 H -2.894895 -2.134375 -1.527579 0.003746 0.002911 0.011859 - 4 H -3.722315 -0.236234 1.036360 0.006152 -0.006315 -0.003011 - 5 H -2.202742 -3.134902 1.546909 -0.002457 0.006577 -0.004413 - 6 C 2.388822 -1.322382 0.885884 -0.003759 -0.004192 -0.017424 - 7 H 2.389772 -2.953959 2.089893 0.000440 0.015281 0.006262 - 8 H 4.182338 -0.335061 0.744678 -0.000956 -0.000357 -0.000177 - 9 H 0.384965 0.688788 -2.933172 0.021665 -0.081228 -0.010034 - 10 C 0.319145 2.268835 -0.982908 -0.021655 0.030281 0.075574 - 11 H -1.085470 3.595584 -0.308888 0.014441 0.000787 0.020041 - 12 H 2.184707 3.142824 -1.041170 -0.000460 0.001185 -0.004638 + 1 C -2.284800 -1.505295 0.315976 -0.004448 -0.005090 -0.006170 + 2 C 0.255708 -0.193837 0.142906 -0.012692 0.040146 -0.067866 + 3 H -2.894903 -2.134373 -1.527583 0.003746 0.002911 0.011860 + 4 H -3.722310 -0.236235 1.036368 0.006150 -0.006315 -0.003010 + 5 H -2.202739 -3.134902 1.546901 -0.002457 0.006576 -0.004412 + 6 C 2.388819 -1.322368 0.885901 -0.003768 -0.004185 -0.017425 + 7 H 2.389765 -2.953945 2.089887 0.000440 0.015284 0.006261 + 8 H 4.182327 -0.335065 0.744690 -0.000959 -0.000360 -0.000177 + 9 H 0.384955 0.688776 -2.933180 0.021664 -0.081228 -0.010034 + 10 C 0.319145 2.268835 -0.982914 -0.021650 0.030283 0.075570 + 11 H -1.085470 3.595600 -0.308851 0.014436 0.000792 0.020042 + 12 H 2.184705 3.142821 -1.041183 -0.000461 0.001184 -0.004637 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.29482754545685 - neb: sum0,sum0_old= 4.0759521808482316E-002 4.1788267983704476E-002 1 T 1.0000000000000002E-002 + neb: final energy -156.29482638678550 + neb: sum0a,sum0b,sum0,sum0_old= 4.1777606360406706E-002 4.0748365839049894E-002 4.0748365839049894E-002 4.1777606360406706E-002 1 T 1.0000000000000002E-002 + neb: imax,Gmax= 114 6.4618261934647939E-002 neb: Path Energy # 4 - ---------------------------- - neb: 1 -156.37324321641793 - neb: 2 -156.29507732991846 - neb: 3 -156.17294664893939 - neb: 4 -156.29482754545685 - neb: 5 -156.37324274043999 + neb: ---------------------------- + neb: 1 -156.37324303475660 + neb: 2 -156.29508101714850 + neb: 3 -156.17294627311486 + neb: 4 -156.29482638678550 + neb: 5 -156.37324255931964 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: * * + neb: + neb: + neb: + neb: + neb: + neb: + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.300E+01 0.500E+01 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321641793 +energy= -156.373243 C -1.300280 -0.634751 0.116911 C 0.005174 0.129343 0.001902 H -1.454897 -1.265552 -0.768832 @@ -9354,49 +14310,49 @@ C 0.058497 1.462640 0.021371 H -0.837380 2.067801 0.121336 H 0.999949 1.996997 -0.061952 12 - energy= -156.29507732991846 -C -1.269592 -0.689114 0.134249 -C 0.046904 0.054512 0.028243 -H -1.480841 -1.219825 -0.782569 -H -2.091360 -0.013031 0.327503 -H -1.241266 -1.421245 0.933124 -C 1.251211 -0.722099 0.061224 -H 1.319337 -1.455551 0.854446 -H 2.171006 -0.140399 -0.009250 -H 0.851072 -0.789107 -1.202428 -C 0.095319 1.376646 -0.158394 -H -0.749484 2.012986 0.024780 -H 1.052819 1.884376 -0.227375 +energy= -156.295081 +C -1.269588 -0.689116 0.134239 +C 0.046895 0.054531 0.028217 +H -1.480841 -1.219829 -0.782567 +H -2.091356 -0.013033 0.327502 +H -1.241263 -1.421244 0.933128 +C 1.251201 -0.722106 0.061194 +H 1.319340 -1.455541 0.854479 +H 2.171009 -0.140401 -0.009249 +H 0.851066 -0.789099 -1.202419 +C 0.095325 1.376645 -0.158375 +H -0.749474 2.012975 0.024777 +H 1.052814 1.884371 -0.227373 12 - energy= -156.17294664893939 -C -1.239624 -0.743084 0.150489 -C 0.092139 -0.025266 0.045799 -H -1.506751 -1.174832 -0.795412 -H -2.030522 -0.068779 0.438050 -H -1.203253 -1.540136 0.876018 -C 1.259650 -0.712208 0.266907 -H 1.292024 -1.510060 0.981200 -H 2.192471 -0.158862 0.192497 -H 0.525354 -0.212873 -1.375403 -C 0.131715 1.291587 -0.338590 -H -0.662713 1.958604 -0.068794 -H 1.104637 1.774061 -0.389210 +energy= -156.172946 +C -1.239623 -0.743085 0.150486 +C 0.092133 -0.025269 0.045788 +H -1.506747 -1.174831 -0.795413 +H -2.030518 -0.068777 0.438050 +H -1.203249 -1.540133 0.876019 +C 1.259649 -0.712205 0.266902 +H 1.292019 -1.510048 0.981205 +H 2.192464 -0.158860 0.192496 +H 0.525351 -0.212872 -1.375399 +C 0.131719 1.291585 -0.338585 +H -0.662706 1.958594 -0.068787 +H 1.104635 1.774053 -0.389209 12 - energy= -156.29482754545685 -C -1.209069 -0.796569 0.167212 -C 0.135303 -0.102558 0.075634 -H -1.531912 -1.129462 -0.808360 -H -1.969764 -0.125009 0.548418 -H -1.165640 -1.658918 0.818589 -C 1.264109 -0.699774 0.468789 -H 1.264612 -1.563167 1.105923 -H 2.213197 -0.177307 0.394067 -H 0.203715 0.364491 -1.552167 -C 0.168884 1.200615 -0.520132 -H -0.574406 1.902700 -0.163456 -H 1.156097 1.663110 -0.550963 +energy= -156.294826 +C -1.209064 -0.796568 0.167207 +C 0.135315 -0.102574 0.075622 +H -1.531916 -1.129461 -0.808362 +H -1.969761 -0.125010 0.548422 +H -1.165639 -1.658918 0.818584 +C 1.264108 -0.699767 0.468799 +H 1.264609 -1.563160 1.105920 +H 2.213191 -0.177309 0.394073 +H 0.203709 0.364484 -1.552171 +C 0.168884 1.200616 -0.520135 +H -0.574406 1.902709 -0.163437 +H 1.156096 1.663108 -0.550970 12 - energy= -156.37324274043999 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -9410,14 +14366,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 114 6.4624009789890274E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 5 nbeads = 5 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E-01 trust = 0.100E+00 kbeads = 0.100E-02 @@ -9425,17 +14381,20 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 4 -156.284066 -156.295077 -156.373243 -156.172947 0.64624 0.01122 0.00057 0.01564 808.1 - ok +@neb 4 -156.284067 -156.295081 -156.373243 -156.172946 0.06462 0.01505 0.00077 0.00156 11.5 + - neb: iteration # 5 5 + it,converged= 4 F + neb: iteration # 5 neb: using fixed point - neb: ||,= 0.23666478950773601 0.20447347880634006 - neb: running internal beads + neb: ||,= 0.23617266167495427 0.20413928087602512 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -9445,6 +14404,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -9461,9 +14430,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -9492,7 +14461,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -9504,315 +14473,572 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 55.8 - Time prior to 1st pass: 55.8 + Time after variat. SCF: 11.7 + Time prior to 1st pass: 11.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2956817184 -2.77D+02 1.06D-04 1.89D-05 56.4 - d= 0,ls=0.0,diis 2 -156.2956856896 -3.97D-06 2.28D-05 4.70D-07 56.7 - d= 0,ls=0.0,diis 3 -156.2956857061 -1.64D-08 1.08D-05 4.96D-07 57.0 - d= 0,ls=0.0,diis 4 -156.2956857667 -6.06D-08 3.38D-06 1.55D-08 57.3 - d= 0,ls=0.0,diis 5 -156.2956857684 -1.70D-09 1.17D-06 5.63D-09 57.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2956857691 -7.30D-10 2.76D-07 1.38D-10 57.9 - d= 0,ls=0.0,diis 7 -156.2956857691 -2.41D-11 1.20D-07 8.19D-12 58.2 + d= 0,ls=0.0,diis 1 -156.2956842069 -2.77D+02 1.06D-04 1.89D-05 11.8 + d= 0,ls=0.0,diis 2 -156.2956881727 -3.97D-06 2.19D-05 4.51D-07 11.8 + d= 0,ls=0.0,diis 3 -156.2956881816 -8.89D-09 1.14D-05 5.35D-07 11.8 + d= 0,ls=0.0,diis 4 -156.2956882454 -6.37D-08 3.99D-06 2.75D-08 11.9 - Total DFT energy = -156.295685769129 - One electron energy = -448.259212913504 - Coulomb energy = 195.383881093249 - Exchange-Corr. energy = -24.593035088131 - Nuclear repulsion energy = 121.172681139258 + Total DFT energy = -156.295688245361 + One electron energy = -448.259659236732 + Coulomb energy = 195.384018955831 + Exchange-Corr. energy = -24.593042455925 + Nuclear repulsion energy = 121.172994491464 - Numeric. integr. density = 31.999977731786 + Numeric. integr. density = 31.999977745662 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008421D+01 + Vector 1 Occ=2.000000D+00 E=-1.013140D+01 + MO Center= 1.2D+00, -6.9D-01, 5.9D-02, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.966203 6 C s 10 -0.196851 2 C s + 26 0.109053 6 C s 30 -0.090444 6 C s + 15 0.035617 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.012994D+01 + MO Center= 9.4D-02, 2.4D-02, 3.1D-02, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.966072 2 C s 25 0.196950 6 C s + 11 0.109222 2 C s 15 -0.093617 2 C s + 45 0.031766 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011177D+01 + MO Center= -1.3D+00, -6.9D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986033 1 C s 2 0.112744 1 C s + 6 -0.095975 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008420D+01 MO Center= 9.5D-02, 1.4D+00, -1.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985432 10 C s + 40 0.985432 10 C s 41 0.106864 10 C s + 45 -0.081660 10 C s - Vector 5 Occ=2.000000D+00 E=-8.249022D-01 + Vector 5 Occ=2.000000D+00 E=-8.249081D-01 MO Center= 1.9D-01, -9.4D-02, -1.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363280 2 C s 30 0.260056 6 C s - 6 0.193013 1 C s 11 0.168957 2 C s - 10 -0.167079 2 C s 45 0.155696 10 C s + 15 0.363283 2 C s 30 0.260056 6 C s + 6 0.193004 1 C s 11 0.168959 2 C s + 10 -0.167080 2 C s 45 0.155697 10 C s + 25 -0.115941 6 C s 26 0.115429 6 C s + 41 0.097233 10 C s 2 0.089456 1 C s - Vector 6 Occ=2.000000D+00 E=-6.994949D-01 + Vector 6 Occ=2.000000D+00 E=-6.994963D-01 MO Center= -5.1D-01, -5.9D-01, 9.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.541096 1 C s 30 -0.352688 6 C s - 1 -0.177496 1 C s 2 0.167760 1 C s - 12 -0.159484 2 C px + 6 0.541098 1 C s 30 -0.352685 6 C s + 1 -0.177497 1 C s 2 0.167760 1 C s + 12 -0.159485 2 C px 25 0.117447 6 C s + 26 -0.112304 6 C s 21 0.107215 4 H s + 19 0.103883 3 H s 23 0.100821 5 H s - Vector 7 Occ=2.000000D+00 E=-6.718122D-01 + Vector 7 Occ=2.000000D+00 E=-6.718164D-01 MO Center= 2.3D-01, 4.9D-01, -1.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.422516 10 C s 30 -0.333321 6 C s - 13 0.208988 2 C py 41 0.179449 10 C s - 40 -0.172279 10 C s 6 -0.163648 1 C s + 45 0.422507 10 C s 30 -0.333325 6 C s + 13 0.208996 2 C py 41 0.179449 10 C s + 40 -0.172279 10 C s 6 -0.163643 1 C s + 25 0.109775 6 C s 26 -0.107540 6 C s + 49 0.104652 11 H s 15 0.104028 2 C s - Vector 8 Occ=2.000000D+00 E=-5.245466D-01 + Vector 8 Occ=2.000000D+00 E=-5.245481D-01 MO Center= 3.9D-01, 4.6D-02, 8.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.456777 2 C s 30 -0.271486 6 C s - 45 -0.251931 10 C s 27 -0.189435 6 C px - 6 -0.173454 1 C s 43 -0.161448 10 C py + 15 0.456771 2 C s 30 -0.271499 6 C s + 45 -0.251920 10 C s 27 -0.189438 6 C px + 6 -0.173459 1 C s 43 -0.161444 10 C py + 3 0.141737 1 C px 36 -0.120335 8 H s + 10 -0.119226 2 C s 34 -0.118868 7 H s - Vector 9 Occ=2.000000D+00 E=-4.691614D-01 + Vector 9 Occ=2.000000D+00 E=-4.691636D-01 MO Center= 3.0D-01, -3.8D-01, 4.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.206987 6 C pz 34 0.171734 7 H s - 28 -0.161167 6 C py 12 -0.158802 2 C px - 33 0.156576 6 C pz + 29 0.206997 6 C pz 34 0.171723 7 H s + 28 -0.161131 6 C py 12 -0.158802 2 C px + 33 0.156584 6 C pz 42 -0.149310 10 C px + 3 0.126322 1 C px 16 -0.123562 2 C px + 35 0.122637 7 H s 4 0.119605 1 C py - Vector 10 Occ=2.000000D+00 E=-4.504516D-01 + Vector 10 Occ=2.000000D+00 E=-4.504532D-01 MO Center= 1.1D-01, 3.0D-01, 2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.240082 10 C py 13 0.224360 2 C py - 27 0.203723 6 C px 45 -0.188083 10 C s - 17 0.167189 2 C py 4 0.154810 1 C py + 43 -0.240103 10 C py 13 0.224377 2 C py + 27 0.203718 6 C px 45 -0.188098 10 C s + 17 0.167206 2 C py 4 0.154763 1 C py + 36 0.141109 8 H s 31 0.132619 6 C px + 3 -0.131810 1 C px 21 0.128909 4 H s - Vector 11 Occ=2.000000D+00 E=-4.307495D-01 + Vector 11 Occ=2.000000D+00 E=-4.307534D-01 MO Center= -3.9D-01, -1.5D-01, 3.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.243414 1 C pz 9 0.180494 1 C pz - 42 0.181342 10 C px 23 0.168524 5 H s + 5 0.243387 1 C pz 9 0.180475 1 C pz + 42 0.181366 10 C px 23 0.168524 5 H s + 12 0.143579 2 C px 24 0.143986 5 H s + 49 -0.126718 11 H s 14 0.121197 2 C pz + 39 -0.120746 9 H s 46 0.119381 10 C px - Vector 12 Occ=2.000000D+00 E=-3.939967D-01 - MO Center= -4.1D-01, -3.5D-01, -8.4D-02, r^2= 3.4D+00 + Vector 12 Occ=2.000000D+00 E=-3.940012D-01 + MO Center= -4.2D-01, -3.5D-01, -8.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.248161 1 C pz 9 0.197508 1 C pz - 19 -0.192996 3 H s 29 -0.187104 6 C pz - 20 -0.175014 3 H s 33 -0.167488 6 C pz + 5 0.248185 1 C pz 9 0.197526 1 C pz + 19 -0.193011 3 H s 29 -0.187101 6 C pz + 20 -0.175025 3 H s 33 -0.167487 6 C pz + 43 0.146733 10 C py 4 0.126851 1 C py + 34 -0.125665 7 H s 42 -0.122346 10 C px - Vector 13 Occ=2.000000D+00 E=-3.723219D-01 + Vector 13 Occ=2.000000D+00 E=-3.723194D-01 MO Center= -4.9D-01, -2.8D-01, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229886 1 C py 21 0.212052 4 H s - 3 -0.200353 1 C px 22 0.200016 4 H s - 27 -0.198168 6 C px 8 0.186183 1 C py - 7 -0.163710 1 C px + 4 0.229899 1 C py 21 0.212042 4 H s + 3 -0.200328 1 C px 22 0.200006 4 H s + 27 -0.198146 6 C px 8 0.186195 1 C py + 7 -0.163692 1 C px 23 -0.146190 5 H s + 42 0.144047 10 C px 36 -0.142226 8 H s - Vector 14 Occ=2.000000D+00 E=-3.467907D-01 + Vector 14 Occ=2.000000D+00 E=-3.467936D-01 MO Center= 1.1D-01, 1.4D-01, 1.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.217306 1 C px 12 -0.196813 2 C px - 52 0.187491 12 H s 42 0.180279 10 C px - 13 -0.175097 2 C py 4 0.173474 1 C py - 7 0.165759 1 C px 51 0.161841 12 H s - 37 0.160921 8 H s + 3 0.217317 1 C px 12 -0.196811 2 C px + 52 0.187472 12 H s 42 0.180258 10 C px + 13 -0.175097 2 C py 4 0.173453 1 C py + 7 0.165766 1 C px 51 0.161825 12 H s + 37 0.160942 8 H s 46 0.147748 10 C px - Vector 15 Occ=2.000000D+00 E=-3.307093D-01 + Vector 15 Occ=2.000000D+00 E=-3.307081D-01 MO Center= 4.0D-01, -9.7D-02, -8.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.272779 6 C py 32 0.211417 6 C py - 39 -0.195629 9 H s 12 0.171510 2 C px - 14 0.150317 2 C pz + 28 0.272787 6 C py 32 0.211428 6 C py + 39 -0.195617 9 H s 12 0.171525 2 C px + 14 0.150310 2 C pz 50 0.146178 11 H s + 35 -0.136797 7 H s 42 -0.134359 10 C px + 49 0.131902 11 H s 16 0.128463 2 C px - Vector 16 Occ=2.000000D+00 E=-2.106181D-01 + Vector 16 Occ=2.000000D+00 E=-2.106238D-01 MO Center= 2.5D-01, 5.2D-01, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.388833 10 C pz 44 0.345136 10 C pz - 18 0.294012 2 C pz 14 0.251222 2 C pz - 39 0.230570 9 H s 33 -0.169951 6 C pz + 48 0.388820 10 C pz 44 0.345129 10 C pz + 18 0.294022 2 C pz 14 0.251235 2 C pz + 39 0.230555 9 H s 33 -0.169950 6 C pz + 29 -0.148409 6 C pz 32 -0.125265 6 C py + 38 0.119331 9 H s 28 -0.116523 6 C py - Vector 17 Occ=0.000000D+00 E= 4.194980D-02 - MO Center= 2.2D-02, 3.9D-01, -2.4D-01, r^2= 2.7D+00 + Vector 17 Occ=0.000000D+00 E= 4.195581D-02 + MO Center= 2.1D-02, 3.9D-01, -2.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.669014 2 C pz 48 -0.598255 10 C pz - 39 0.494374 9 H s 20 0.415763 3 H s - 14 0.380574 2 C pz 44 -0.297940 10 C pz - 35 -0.166189 7 H s 45 0.162254 10 C s + 18 0.669089 2 C pz 48 -0.598354 10 C pz + 39 0.493818 9 H s 20 0.415669 3 H s + 14 0.380607 2 C pz 44 -0.297992 10 C pz + 35 -0.166423 7 H s 45 0.162329 10 C s + 24 -0.144065 5 H s 9 0.142992 1 C pz - Vector 18 Occ=0.000000D+00 E= 5.458275D-02 + Vector 18 Occ=0.000000D+00 E= 5.458241D-02 MO Center= 8.7D-01, -7.8D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.055637 9 H s 30 -0.903574 6 C s - 33 0.534039 6 C pz 35 0.438318 7 H s - 32 0.393290 6 C py 6 -0.309411 1 C s - 24 0.253190 5 H s 45 -0.239184 10 C s - 29 0.236458 6 C pz 20 0.205210 3 H s + 39 1.055925 9 H s 30 -0.903623 6 C s + 33 0.534017 6 C pz 35 0.438301 7 H s + 32 0.393308 6 C py 6 -0.309503 1 C s + 24 0.253114 5 H s 45 -0.239083 10 C s + 29 0.236433 6 C pz 20 0.205481 3 H s - Vector 19 Occ=0.000000D+00 E= 1.351391D-01 + Vector 19 Occ=0.000000D+00 E= 1.351398D-01 MO Center= 9.6D-02, 1.1D-01, 9.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.310119 1 C s 37 -1.013708 8 H s - 22 -0.925200 4 H s 52 -0.667165 12 H s - 30 0.661005 6 C s 45 0.574780 10 C s - 31 0.563848 6 C px 24 -0.532575 5 H s - 47 0.518763 10 C py 50 -0.451797 11 H s + 6 1.310095 1 C s 37 -1.013780 8 H s + 22 -0.925219 4 H s 52 -0.667161 12 H s + 30 0.660982 6 C s 45 0.574748 10 C s + 31 0.563872 6 C px 24 -0.532538 5 H s + 47 0.518753 10 C py 50 -0.451759 11 H s - Vector 20 Occ=0.000000D+00 E= 1.683230D-01 + Vector 20 Occ=0.000000D+00 E= 1.683200D-01 MO Center= 4.3D-01, -6.6D-01, 3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.077448 7 H s 24 0.898229 5 H s - 37 -0.852592 8 H s 33 -0.755368 6 C pz - 8 0.632340 1 C py 32 0.581975 6 C py - 6 -0.573394 1 C s 20 0.448196 3 H s - 39 -0.438394 9 H s 50 0.433475 11 H s + 35 1.077616 7 H s 24 0.898406 5 H s + 37 -0.852389 8 H s 33 -0.755543 6 C pz + 8 0.632393 1 C py 32 0.581974 6 C py + 6 -0.573357 1 C s 20 0.448056 3 H s + 39 -0.438552 9 H s 50 0.433269 11 H s - Vector 21 Occ=0.000000D+00 E= 1.724348D-01 + Vector 21 Occ=0.000000D+00 E= 1.724338D-01 MO Center= -8.5D-01, 1.8D-01, 2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.026839 5 H s 22 0.974966 4 H s - 50 0.905028 11 H s 7 0.735451 1 C px - 46 0.685188 10 C px 52 -0.685529 12 H s - 8 -0.591730 1 C py 6 0.424353 1 C s - 31 0.301575 6 C px 9 0.277365 1 C pz + 24 -1.026641 5 H s 22 0.974928 4 H s + 50 0.905113 11 H s 7 0.735543 1 C px + 46 0.685244 10 C px 52 -0.685613 12 H s + 8 -0.591562 1 C py 6 0.424344 1 C s + 31 0.301638 6 C px 9 0.277287 1 C pz - Vector 22 Occ=0.000000D+00 E= 1.844693D-01 - MO Center= 1.0D-02, -8.8D-01, 1.7D-01, r^2= 5.7D+00 + Vector 22 Occ=0.000000D+00 E= 1.844641D-01 + MO Center= 1.1D-02, -8.8D-01, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.680858 1 C s 30 -1.215510 6 C s - 35 1.216957 7 H s 20 -1.002853 3 H s - 22 -0.650032 4 H s 37 0.612805 8 H s - 33 -0.608206 6 C pz 24 -0.535949 5 H s - 45 -0.346405 10 C s 31 -0.333972 6 C px + 6 1.680794 1 C s 30 -1.215618 6 C s + 35 1.216880 7 H s 20 -1.002779 3 H s + 22 -0.650033 4 H s 37 0.613045 8 H s + 33 -0.608202 6 C pz 24 -0.536100 5 H s + 45 -0.346165 10 C s 31 -0.334048 6 C px - Vector 23 Occ=0.000000D+00 E= 2.029032D-01 + Vector 23 Occ=0.000000D+00 E= 2.029055D-01 MO Center= 5.6D-01, 1.1D+00, 1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.815313 10 C s 30 -1.266096 6 C s - 52 -1.195286 12 H s 50 -1.041368 11 H s - 37 0.769894 8 H s 6 -0.590428 1 C s - 35 0.561092 7 H s 17 -0.520120 2 C py - 47 0.452722 10 C py 15 0.396177 2 C s + 45 1.815240 10 C s 30 -1.266018 6 C s + 52 -1.195266 12 H s 50 -1.041376 11 H s + 37 0.769854 8 H s 6 -0.590677 1 C s + 35 0.560937 7 H s 17 -0.520178 2 C py + 47 0.452796 10 C py 15 0.396505 2 C s - Vector 24 Occ=0.000000D+00 E= 2.106448D-01 + Vector 24 Occ=0.000000D+00 E= 2.106466D-01 MO Center= -1.1D+00, -8.3D-01, -1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.490880 3 H s 9 1.271093 1 C pz - 24 -0.904725 5 H s 22 -0.751082 4 H s - 15 0.631778 2 C s 45 -0.576458 10 C s - 30 -0.472008 6 C s 18 -0.374838 2 C pz - 5 0.330149 1 C pz 35 0.312172 7 H s + 20 1.490888 3 H s 9 1.271089 1 C pz + 24 -0.904716 5 H s 22 -0.751041 4 H s + 15 0.631753 2 C s 45 -0.577004 10 C s + 30 -0.471523 6 C s 18 -0.374857 2 C pz + 5 0.330146 1 C pz 35 0.311971 7 H s - Vector 25 Occ=0.000000D+00 E= 2.424537D-01 - MO Center= -5.1D-02, 2.6D-01, 2.1D-01, r^2= 6.1D+00 + Vector 25 Occ=0.000000D+00 E= 2.424507D-01 + MO Center= -5.2D-02, 2.6D-01, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.975141 4 H s 50 -0.927669 11 H s - 37 -0.898853 8 H s 8 -0.865728 1 C py - 35 0.864444 7 H s 52 0.787243 12 H s - 32 0.775043 6 C py 46 -0.719720 10 C px - 24 -0.689056 5 H s 6 -0.578794 1 C s + 22 0.975230 4 H s 50 -0.927715 11 H s + 37 -0.898802 8 H s 8 -0.865797 1 C py + 35 0.864226 7 H s 52 0.787225 12 H s + 32 0.774956 6 C py 46 -0.719707 10 C px + 24 -0.688977 5 H s 6 -0.578978 1 C s - Vector 26 Occ=0.000000D+00 E= 2.649366D-01 + Vector 26 Occ=0.000000D+00 E= 2.649364D-01 MO Center= -3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.928675 2 C s 6 -1.140040 1 C s - 7 -1.145078 1 C px 31 0.985488 6 C px - 30 -0.956997 6 C s 45 -0.773554 10 C s - 17 -0.639313 2 C py 50 0.627149 11 H s - 8 -0.499294 1 C py 46 0.438405 10 C px + 15 2.928648 2 C s 6 -1.139960 1 C s + 7 -1.145045 1 C px 31 0.985519 6 C px + 30 -0.957058 6 C s 45 -0.773590 10 C s + 17 -0.639358 2 C py 50 0.627223 11 H s + 8 -0.499282 1 C py 46 0.438405 10 C px - Vector 27 Occ=0.000000D+00 E= 3.591589D-01 - MO Center= 4.3D-01, 1.0D-02, -9.1D-03, r^2= 4.7D+00 + Vector 27 Occ=0.000000D+00 E= 3.591576D-01 + MO Center= 4.3D-01, 1.0D-02, -9.2D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.575012 2 C px 30 -1.798894 6 C s - 46 -1.388723 10 C px 31 1.272151 6 C px - 15 1.224629 2 C s 32 -1.226923 6 C py - 6 1.070662 1 C s 52 1.024516 12 H s - 50 -1.009558 11 H s 7 0.901133 1 C px + 16 2.574977 2 C px 30 -1.798809 6 C s + 46 -1.388829 10 C px 31 1.272086 6 C px + 15 1.224415 2 C s 32 -1.226834 6 C py + 6 1.070680 1 C s 52 1.024625 12 H s + 50 -1.009667 11 H s 7 0.901139 1 C px - Vector 28 Occ=0.000000D+00 E= 4.385591D-01 + Vector 28 Occ=0.000000D+00 E= 4.385659D-01 MO Center= 1.4D-01, 1.0D+00, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.129940 2 C py 45 -2.802677 10 C s - 47 2.793237 10 C py 15 2.033843 2 C s - 31 -1.163451 6 C px 37 0.767407 8 H s - 7 0.761958 1 C px 30 0.678790 6 C s - 22 0.621944 4 H s 8 -0.552308 1 C py + 17 3.130024 2 C py 45 -2.802861 10 C s + 47 2.793396 10 C py 15 2.034138 2 C s + 31 -1.163361 6 C px 37 0.767352 8 H s + 7 0.761984 1 C px 30 0.678702 6 C s + 22 0.621928 4 H s 8 -0.552288 1 C py - Vector 29 Occ=0.000000D+00 E= 6.439746D-01 + Vector 29 Occ=0.000000D+00 E= 6.439761D-01 MO Center= -1.3D-01, -6.4D-01, 8.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.626436 6 C px 7 -0.536037 1 C px - 27 -0.496303 6 C px 8 0.490091 1 C py - 3 0.438274 1 C px 21 -0.387612 4 H s - 15 0.322733 2 C s 4 -0.311608 1 C py - 36 -0.302505 8 H s 43 0.290215 10 C py + 31 0.626435 6 C px 7 -0.535936 1 C px + 27 -0.496318 6 C px 8 0.490130 1 C py + 3 0.438255 1 C px 21 -0.387606 4 H s + 15 0.322789 2 C s 4 -0.311625 1 C py + 36 -0.302503 8 H s 43 0.290199 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.820635D-01 + MO Center= -4.0D-01, -1.5D-01, -4.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.662616 1 C px 32 -0.607254 6 C py + 46 -0.552121 10 C px 8 0.511751 1 C py + 17 0.507721 2 C py 3 -0.460315 1 C px + 9 -0.443565 1 C pz 28 0.424552 6 C py + 4 -0.399695 1 C py 42 0.355938 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.187758D-01 + MO Center= -5.0D-01, -3.9D-02, 1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.682816 1 C px 9 0.674152 1 C pz + 44 -0.477997 10 C pz 17 0.460024 2 C py + 8 0.447868 1 C py 48 0.411060 10 C pz + 14 -0.404345 2 C pz 3 -0.399396 1 C px + 19 0.373281 3 H s 5 -0.369602 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293368D-01 + MO Center= 4.4D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.794878 6 C px 17 0.757525 2 C py + 9 -0.526826 1 C pz 32 0.517130 6 C py + 15 -0.508886 2 C s 28 -0.488926 6 C py + 7 0.470722 1 C px 27 0.443502 6 C px + 43 0.424999 10 C py 45 -0.409670 10 C s + + Vector 33 Occ=0.000000D+00 E= 7.817425D-01 + MO Center= 5.2D-01, -4.3D-02, 6.6D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.052138 6 C pz 17 -0.782473 2 C py + 29 -0.661953 6 C pz 48 0.640577 10 C pz + 44 -0.500369 10 C pz 9 -0.479601 1 C pz + 45 0.452169 10 C s 31 0.443459 6 C px + 18 -0.435130 2 C pz 5 0.279821 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.995061D-01 + MO Center= 4.6D-01, -3.2D-01, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.199518 2 C py 8 -0.790853 1 C py + 39 0.723378 9 H s 45 -0.672289 10 C s + 9 -0.617922 1 C pz 30 0.550495 6 C s + 38 -0.545574 9 H s 46 0.542384 10 C px + 18 0.518253 2 C pz 36 -0.417575 8 H s + + Vector 35 Occ=0.000000D+00 E= 8.131410D-01 + MO Center= 4.4D-01, 3.5D-01, 5.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.735113 6 C pz 48 -0.704124 10 C pz + 44 0.689296 10 C pz 17 -0.651453 2 C py + 39 0.571831 9 H s 45 0.556599 10 C s + 31 0.524557 6 C px 29 -0.474242 6 C pz + 18 0.381613 2 C pz 14 -0.307407 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.607004D-01 + MO Center= -1.4D-01, 4.9D-01, 5.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.119736 2 C px 31 0.763766 6 C px + 17 -0.700592 2 C py 49 0.586351 11 H s + 12 -0.553738 2 C px 7 0.516370 1 C px + 47 -0.498287 10 C py 30 -0.435588 6 C s + 8 0.412211 1 C py 13 0.410501 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.676592D-01 + MO Center= 3.4D-02, 5.8D-01, 1.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.932633 2 C px 47 0.699903 10 C py + 7 0.664420 1 C px 51 -0.575595 12 H s + 12 -0.490605 2 C px 13 -0.456997 2 C py + 8 0.448901 1 C py 43 -0.427493 10 C py + 17 0.408707 2 C py 33 -0.350164 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.097215D-01 + MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.215014 1 C pz 18 -1.183248 2 C pz + 17 1.025508 2 C py 33 0.886608 6 C pz + 16 -0.813575 2 C px 8 -0.773922 1 C py + 45 -0.708297 10 C s 24 -0.675392 5 H s + 30 0.658078 6 C s 14 0.607519 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.797620D-01 + MO Center= 8.0D-01, -3.6D-02, -1.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.081194 6 C py 37 1.012660 8 H s + 16 0.989226 2 C px 46 -0.907085 10 C px + 52 0.774598 12 H s 6 0.740005 1 C s + 18 -0.663107 2 C pz 39 -0.648755 9 H s + 33 0.596465 6 C pz 35 -0.571163 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.003186D+00 + MO Center= -6.6D-01, -5.6D-01, -1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.482578 1 C py 22 -1.002310 4 H s + 20 0.796344 3 H s 30 -0.759694 6 C s + 17 -0.755291 2 C py 7 -0.737014 1 C px + 4 -0.725495 1 C py 16 0.657595 2 C px + 45 0.570981 10 C s 32 -0.523646 6 C py + + Vector 41 Occ=0.000000D+00 E= 1.025784D+00 + MO Center= 4.5D-01, -4.2D-01, 3.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.068298 7 H s 46 0.763811 10 C px + 32 0.755202 6 C py 34 -0.727826 7 H s + 17 -0.718927 2 C py 16 -0.709120 2 C px + 50 0.633260 11 H s 6 -0.570691 1 C s + 37 -0.565782 8 H s 33 -0.542160 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.064842D+00 + MO Center= -9.0D-03, 2.5D-01, 6.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.390424 10 C px 52 -1.123953 12 H s + 50 0.990147 11 H s 24 0.872519 5 H s + 35 -0.764561 7 H s 37 0.728230 8 H s + 42 -0.698758 10 C px 32 -0.623627 6 C py + 20 -0.567407 3 H s 9 -0.509481 1 C pz + + Vector 43 Occ=0.000000D+00 E= 1.079497D+00 + MO Center= -6.0D-01, -3.6D-01, -1.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.061405 3 H s 46 0.848869 10 C px + 24 -0.805209 5 H s 52 -0.771411 12 H s + 50 0.680050 11 H s 19 -0.674432 3 H s + 23 0.633607 5 H s 39 -0.531494 9 H s + 9 0.518716 1 C pz 5 -0.508753 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.091696D+00 + MO Center= -9.9D-01, -3.8D-01, 1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.906295 4 H s 22 -0.764965 4 H s + 46 -0.700328 10 C px 32 0.562584 6 C py + 23 -0.511830 5 H s 16 -0.442064 2 C px + 31 0.415798 6 C px 24 0.407975 5 H s + 19 -0.392112 3 H s 20 0.384064 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.137613D+00 + MO Center= -1.0D-01, -7.4D-01, 3.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.283743 6 C px 17 -1.077520 2 C py + 22 0.834543 4 H s 37 -0.798548 8 H s + 35 -0.780434 7 H s 16 0.731341 2 C px + 7 0.686268 1 C px 34 0.670642 7 H s + 45 0.578396 10 C s 24 0.547956 5 H s + + Vector 46 Occ=0.000000D+00 E= 1.140194D+00 + MO Center= 2.4D-01, 5.4D-01, -2.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.375213 10 C py 17 1.026817 2 C py + 50 -0.996368 11 H s 52 -0.738538 12 H s + 22 0.720242 4 H s 32 0.675414 6 C py + 37 0.674694 8 H s 36 -0.648892 8 H s + 43 -0.633891 10 C py 7 0.625191 1 C px + + Vector 47 Occ=0.000000D+00 E= 1.217908D+00 + MO Center= 5.4D-01, -2.0D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.264705 2 C py 45 -1.894433 10 C s + 47 1.180382 10 C py 30 1.155422 6 C s + 15 0.867962 2 C s 6 0.849910 1 C s + 32 -0.834890 6 C py 13 -0.732124 2 C py + 7 0.722098 1 C px 16 0.618476 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.460393D+00 + MO Center= -1.0D-01, 4.6D-01, -8.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.608177 10 C s 17 -1.269412 2 C py + 16 -1.240371 2 C px 41 -1.232432 10 C s + 11 -0.824823 2 C s 30 0.818948 6 C s + 52 -0.746380 12 H s 2 -0.673387 1 C s + 46 0.664798 10 C px 7 -0.592441 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.494641D+00 + MO Center= 1.9D-02, 7.8D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.105431 2 C px 46 -2.598762 10 C px + 30 -2.404647 6 C s 6 1.681071 1 C s + 45 1.124557 10 C s 50 -0.901941 11 H s + 12 -0.775804 2 C px 17 -0.712578 2 C py + 8 0.708961 1 C py 32 -0.686722 6 C py + + Vector 50 Occ=0.000000D+00 E= 1.762292D+00 + MO Center= 4.7D-01, -1.7D-01, 4.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.104156 6 C s 6 2.394449 1 C s + 45 -1.540185 10 C s 26 -1.519611 6 C s + 15 -1.302623 2 C s 17 1.036589 2 C py + 2 -0.992489 1 C s 41 0.792312 10 C s + 32 0.651957 6 C py 37 -0.610113 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.829781D+00 + MO Center= 2.3D-01, 3.0D-01, 2.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.677235 2 C s 45 -3.646748 10 C s + 30 -2.587308 6 C s 11 -1.582886 2 C s + 16 1.481957 2 C px 17 1.276135 2 C py + 47 1.173010 10 C py 6 1.124256 1 C s + 41 1.006867 10 C s 32 -0.762278 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.042518D+00 + MO Center= -4.9D-01, -5.7D-01, 4.0D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.671176 1 C s 15 -2.420588 2 C s + 16 2.172394 2 C px 30 -2.124176 6 C s + 2 -1.649076 1 C s 26 0.990327 6 C s + 11 0.949069 2 C s 45 0.879789 10 C s + 7 0.860099 1 C px 32 -0.550254 6 C py center of mass -------------- - x = 0.04414464 y = -0.03043283 z = 0.02366066 + x = 0.04414103 y = -0.03043118 z = 0.02364077 moments of inertia (a.u.) ------------------ - 189.713924068853 -8.828575201536 7.847652437735 - -8.828575201536 213.280504077045 18.871328082708 - 7.847652437735 18.871328082708 371.505857567819 + 189.713861641833 -8.829070142281 7.848379857012 + -8.829070142281 213.278090362065 18.869087219743 + 7.848379857012 18.869087219743 371.504266159854 Multipole analysis of the density --------------------------------- @@ -9821,19 +15047,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.014610 -0.547212 -0.547212 1.079814 - 1 0 1 0 -0.278128 0.823034 0.823034 -1.924197 - 1 0 0 1 0.075646 -0.255448 -0.255448 0.586541 + 1 1 0 0 -0.014661 -0.547191 -0.547191 1.079722 + 1 0 1 0 -0.277972 0.823091 0.823091 -1.924155 + 1 0 0 1 0.075601 -0.255217 -0.255217 0.586034 - 2 2 0 0 -18.896937 -73.879216 -73.879216 128.861495 - 2 1 1 0 0.320819 -3.070370 -3.070370 6.461559 - 2 1 0 1 0.190316 2.802237 2.802237 -5.414158 - 2 0 2 0 -20.238282 -65.913293 -65.913293 111.588305 - 2 0 1 1 -0.410312 5.456470 5.456470 -11.323252 - 2 0 0 2 -20.580094 -17.613257 -17.613257 14.646421 + 2 2 0 0 -18.896977 -73.878687 -73.878687 128.860397 + 2 1 1 0 0.320964 -3.070464 -3.070464 6.461893 + 2 1 0 1 0.190330 2.802367 2.802367 -5.414404 + 2 0 2 0 -20.238059 -65.913166 -65.913166 111.588273 + 2 0 1 1 -0.410438 5.455891 5.455891 -11.322219 + 2 0 0 2 -20.579844 -17.613052 -17.613052 14.646259 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -9854,28 +15141,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.399139 -1.302506 0.254359 -0.004917 -0.003957 -0.006447 - 2 C 0.087716 0.104424 0.055711 0.040860 -0.055551 -0.038472 - 3 H -2.798486 -2.304763 -1.479318 0.001466 0.006627 0.010491 - 4 H -3.952053 -0.024848 0.620150 0.005034 -0.006538 -0.000496 - 5 H -2.345166 -2.687352 1.763188 -0.000933 0.006191 -0.006682 - 6 C 2.364102 -1.364826 0.113172 -0.005656 0.002156 0.083398 - 7 H 2.492428 -2.751904 1.613097 0.003796 0.019775 0.014449 - 8 H 4.102620 -0.265220 -0.015383 0.001811 -0.002906 -0.003418 - 9 H 1.609299 -1.489409 -2.269702 -0.050550 0.047234 -0.048510 - 10 C 0.180243 2.602067 -0.299717 -0.000884 -0.008914 -0.016172 - 11 H -1.416592 3.804253 0.044764 0.010693 -0.003394 0.011898 - 12 H 1.990229 3.560099 -0.431400 -0.000719 -0.000723 -0.000040 + 1 C -2.399129 -1.302511 0.254337 -0.004914 -0.003960 -0.006454 + 2 C 0.087698 0.104449 0.055651 0.040853 -0.055527 -0.038482 + 3 H -2.798488 -2.304775 -1.479316 0.001467 0.006630 0.010496 + 4 H -3.952043 -0.024855 0.620146 0.005034 -0.006537 -0.000494 + 5 H -2.345159 -2.687346 1.763195 -0.000936 0.006188 -0.006678 + 6 C 2.364080 -1.364841 0.113112 -0.005663 0.002161 0.083375 + 7 H 2.492434 -2.751874 1.613173 0.003800 0.019761 0.014465 + 8 H 4.102622 -0.265228 -0.015385 0.001817 -0.002904 -0.003415 + 9 H 1.609284 -1.489394 -2.269685 -0.050550 0.047237 -0.048505 + 10 C 0.180255 2.602069 -0.299677 -0.000883 -0.008923 -0.016164 + 11 H -1.416572 3.804229 0.044759 0.010700 -0.003400 0.011897 + 12 H 1.990220 3.560089 -0.431392 -0.000725 -0.000725 -0.000040 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.29568576912880 + neb: final energy -156.29568824536119 neb: running bead 3 NWChem DFT Module @@ -9885,6 +15172,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -9901,9 +15198,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -9932,7 +15229,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -9944,332 +15241,584 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 58.8 - Time prior to 1st pass: 58.8 + Time after variat. SCF: 12.1 + Time prior to 1st pass: 12.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.965D+05 #integrals = 8.931D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 31.999958616981 + Grid integrated density: 31.999958611624 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1735588017 -2.78D+02 8.52D-05 1.08D-05 59.7 - Grid integrated density: 31.999958628672 + d= 0,ls=0.0,diis 1 -156.1735581018 -2.78D+02 8.57D-05 1.08D-05 12.2 + Grid integrated density: 31.999958623506 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.1735607520 -1.95D-06 2.15D-05 3.30D-07 60.0 - Grid integrated density: 31.999958629747 + d= 0,ls=0.0,diis 2 -156.1735600533 -1.95D-06 3.00D-05 3.67D-07 12.2 + Grid integrated density: 31.999958624373 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.1735607707 -1.87D-08 1.19D-05 2.92D-07 60.3 - Grid integrated density: 31.999958630038 + d= 0,ls=0.0,diis 3 -156.1735599609 9.25D-08 2.87D-05 1.02D-06 12.3 + Grid integrated density: 31.999958624697 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.1735607989 -2.81D-08 7.34D-06 9.05D-08 60.6 - Grid integrated density: 31.999958630178 + d= 0,ls=0.0,diis 4 -156.1735600579 -9.71D-08 1.23D-05 3.91D-07 12.3 + Grid integrated density: 31.999958624905 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.1735608121 -1.32D-08 1.94D-06 8.84D-09 60.9 - Grid integrated density: 31.999958630365 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1735608135 -1.39D-09 3.33D-07 1.33D-10 61.2 - Grid integrated density: 31.999958630313 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.1735608135 -2.32D-11 8.47D-08 5.66D-12 61.5 + d= 0,ls=0.0,diis 5 -156.1735601209 -6.30D-08 9.36D-07 1.94D-09 12.3 - Total DFT energy = -156.173560813489 - One electron energy = -449.083640559029 - Coulomb energy = 195.785683437033 - Exchange-Corr. energy = -24.570292553689 - Nuclear repulsion energy = 121.694688862196 + Total DFT energy = -156.173560120925 + One electron energy = -449.084067264174 + Coulomb energy = 195.785847334891 + Exchange-Corr. energy = -24.570300175471 + Nuclear repulsion energy = 121.694959983829 - Numeric. integr. density = 31.999958630313 + Numeric. integr. density = 31.999958624905 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008721D+01 - MO Center= 2.1D-01, 1.1D+00, -2.9D-01, r^2= 4.1D-01 + Vector 1 Occ=2.000000D+00 E=-1.016990D+01 + MO Center= 9.2D-02, -2.6D-02, 4.4D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.949125 10 C s 25 0.265434 6 C s + 10 0.986611 2 C s 11 0.114996 2 C s + 15 -0.111758 2 C s 30 0.030801 6 C s + 45 0.030810 10 C s - Vector 5 Occ=2.000000D+00 E=-8.448898D-01 + Vector 2 Occ=2.000000D+00 E=-1.012258D+01 + MO Center= -1.2D+00, -7.4D-01, 1.5D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986272 1 C s 2 0.112850 1 C s + 6 -0.096200 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.008764D+01 + MO Center= 1.2D+00, -5.7D-01, 2.2D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.949637 6 C s 40 -0.264149 10 C s + 26 0.104095 6 C s 30 -0.079079 6 C s + 41 -0.029870 10 C s 45 0.025173 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.008721D+01 + MO Center= 2.1D-01, 1.1D+00, -3.0D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.949560 10 C s 25 0.263873 6 C s + 41 0.103530 10 C s 45 -0.077157 10 C s + 26 0.027856 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.448917D-01 MO Center= 1.0D-01, -4.7D-02, -4.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468713 2 C s 6 0.195418 1 C s + 15 0.468714 2 C s 6 0.195423 1 C s 10 -0.179918 2 C s 11 0.173047 2 C s + 30 0.137156 6 C s 45 0.136601 10 C s + 26 0.099050 6 C s 41 0.098885 10 C s + 25 -0.093003 6 C s 40 -0.092822 10 C s - Vector 6 Occ=2.000000D+00 E=-7.084439D-01 + Vector 6 Occ=2.000000D+00 E=-7.084459D-01 MO Center= -7.4D-01, -4.8D-01, 8.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562427 1 C s 1 -0.186084 1 C s - 2 0.176963 1 C s 30 -0.163363 6 C s - 45 -0.161960 10 C s 12 -0.155176 2 C px + 6 0.562423 1 C s 1 -0.186084 1 C s + 2 0.176963 1 C s 30 -0.163360 6 C s + 45 -0.161966 10 C s 12 -0.155177 2 C px + 19 0.113228 3 H s 21 0.110115 4 H s + 23 0.110039 5 H s 15 -0.101548 2 C s - Vector 7 Occ=2.000000D+00 E=-6.629482D-01 + Vector 7 Occ=2.000000D+00 E=-6.629486D-01 MO Center= 5.0D-01, 2.2D-01, 7.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.389432 6 C s 45 -0.389601 10 C s - 13 -0.205484 2 C py 26 0.150883 6 C s - 41 -0.151141 10 C s + 30 0.389435 6 C s 45 -0.389596 10 C s + 13 -0.205482 2 C py 26 0.150884 6 C s + 41 -0.151140 10 C s 25 -0.149114 6 C s + 40 0.149364 10 C s 12 0.115257 2 C px + 34 0.100237 7 H s 49 -0.100148 11 H s - Vector 8 Occ=2.000000D+00 E=-5.289974D-01 + Vector 8 Occ=2.000000D+00 E=-5.289994D-01 MO Center= 3.5D-01, 1.2D-01, 6.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.488705 2 C s 30 -0.312695 6 C s - 45 -0.312686 10 C s 6 -0.167613 1 C s - 43 -0.158514 10 C py + 15 0.488705 2 C s 30 -0.312693 6 C s + 45 -0.312684 10 C s 6 -0.167618 1 C s + 43 -0.158514 10 C py 3 0.139078 1 C px + 27 -0.136496 6 C px 36 -0.112759 8 H s + 51 -0.112665 12 H s 34 -0.109984 7 H s - Vector 9 Occ=2.000000D+00 E=-4.777068D-01 + Vector 9 Occ=2.000000D+00 E=-4.777088D-01 MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.172999 2 C px 16 -0.169219 2 C px - 3 0.163595 1 C px 14 0.154622 2 C pz + 12 -0.172997 2 C px 16 -0.169220 2 C px + 3 0.163594 1 C px 14 0.154623 2 C pz + 42 -0.148555 10 C px 19 -0.144871 3 H s + 4 0.128529 1 C py 6 -0.128782 1 C s + 18 0.127447 2 C pz 29 0.121947 6 C pz - Vector 10 Occ=2.000000D+00 E=-4.505844D-01 + Vector 10 Occ=2.000000D+00 E=-4.505859D-01 MO Center= 2.9D-02, -3.9D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.207331 1 C py 27 0.202280 6 C px - 13 0.190714 2 C py 43 -0.176253 10 C py - 30 0.168255 6 C s 45 -0.168521 10 C s - 17 0.154339 2 C py + 4 0.207328 1 C py 27 0.202278 6 C px + 13 0.190719 2 C py 43 -0.176255 10 C py + 30 0.168253 6 C s 45 -0.168523 10 C s + 17 0.154343 2 C py 8 0.147213 1 C py + 23 -0.129739 5 H s 21 0.128376 4 H s - Vector 11 Occ=2.000000D+00 E=-4.378471D-01 + Vector 11 Occ=2.000000D+00 E=-4.378489D-01 MO Center= -5.6D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.275827 1 C pz 9 0.213125 1 C pz - 19 -0.150305 3 H s + 5 0.275830 1 C pz 9 0.213126 1 C pz + 19 -0.150305 3 H s 28 0.148312 6 C py + 20 -0.133630 3 H s 12 0.132391 2 C px + 21 0.115108 4 H s 23 0.113090 5 H s + 14 0.112139 2 C pz 43 -0.110175 10 C py - Vector 12 Occ=2.000000D+00 E=-3.806045D-01 + Vector 12 Occ=2.000000D+00 E=-3.806038D-01 MO Center= -5.8D-01, -3.4D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.246315 1 C py 13 -0.212613 2 C py - 8 0.203705 1 C py 43 0.201632 10 C py - 27 -0.184207 6 C px 21 0.180749 4 H s - 23 -0.181441 5 H s 22 0.176143 4 H s - 24 -0.176794 5 H s + 4 0.246326 1 C py 13 -0.212617 2 C py + 8 0.203715 1 C py 43 0.201632 10 C py + 27 -0.184203 6 C px 21 0.180753 4 H s + 23 -0.181441 5 H s 22 0.176146 4 H s + 24 -0.176793 5 H s 17 -0.144957 2 C py - Vector 13 Occ=2.000000D+00 E=-3.605209D-01 + Vector 13 Occ=2.000000D+00 E=-3.605221D-01 MO Center= -8.7D-02, -2.8D-01, -2.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.247209 9 H s 5 0.211288 1 C pz - 19 -0.180536 3 H s 9 0.178558 1 C pz - 20 -0.176810 3 H s 14 -0.165223 2 C pz - 18 -0.157755 2 C pz 38 0.157584 9 H s + 39 0.247180 9 H s 5 0.211277 1 C pz + 19 -0.180518 3 H s 9 0.178549 1 C pz + 20 -0.176792 3 H s 14 -0.165191 2 C pz + 18 -0.157730 2 C pz 38 0.157565 9 H s + 13 -0.140843 2 C py 44 -0.140403 10 C pz - Vector 14 Occ=2.000000D+00 E=-3.598466D-01 + Vector 14 Occ=2.000000D+00 E=-3.598476D-01 MO Center= 6.1D-01, 3.3D-01, 7.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.250776 10 C px 28 0.239022 6 C py - 46 -0.194696 10 C px 34 -0.181112 7 H s - 35 -0.181293 7 H s 49 0.179846 11 H s - 32 0.176562 6 C py 50 0.173222 11 H s + 42 -0.250764 10 C px 28 0.239042 6 C py + 46 -0.194691 10 C px 34 -0.181096 7 H s + 35 -0.181286 7 H s 49 0.179834 11 H s + 32 0.176570 6 C py 50 0.173200 11 H s + 51 -0.147682 12 H s 52 -0.130057 12 H s - Vector 15 Occ=2.000000D+00 E=-3.485529D-01 + Vector 15 Occ=2.000000D+00 E=-3.485563D-01 MO Center= 3.0D-01, 8.9D-02, 1.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.219029 1 C px 12 -0.194205 2 C px - 42 0.192175 10 C px 7 0.175161 1 C px - 37 0.170907 8 H s 52 0.171757 12 H s - 27 0.161713 6 C px 46 0.160921 10 C px - 6 0.154139 1 C s 51 0.150709 12 H s + 3 0.219030 1 C px 12 -0.194199 2 C px + 42 0.192165 10 C px 7 0.175159 1 C px + 37 0.170908 8 H s 52 0.171742 12 H s + 27 0.161715 6 C px 46 0.160914 10 C px + 6 0.154132 1 C s 51 0.150699 12 H s - Vector 16 Occ=2.000000D+00 E=-1.468781D-01 + Vector 16 Occ=2.000000D+00 E=-1.468776D-01 MO Center= 6.9D-01, 2.5D-01, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.469128 10 C pz 33 -0.412070 6 C pz - 44 0.337423 10 C pz 29 -0.275571 6 C pz - 32 -0.240268 6 C py 28 -0.205831 6 C py + 48 0.469129 10 C pz 33 -0.412067 6 C pz + 44 0.337423 10 C pz 29 -0.275567 6 C pz + 32 -0.240275 6 C py 28 -0.205837 6 C py + 30 0.100186 6 C s 45 -0.099668 10 C s + 42 0.077627 10 C px 46 0.075964 10 C px - Vector 17 Occ=0.000000D+00 E=-6.254507D-02 + Vector 17 Occ=0.000000D+00 E=-6.254551D-02 MO Center= 5.1D-01, -8.0D-02, -8.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.905592 9 H s 38 0.283061 9 H s - 48 0.261582 10 C pz 18 0.259121 2 C pz - 33 0.248746 6 C pz 30 -0.231497 6 C s - 45 -0.230832 10 C s 29 0.196244 6 C pz - 44 0.188855 10 C pz 15 -0.181491 2 C s + 39 0.905586 9 H s 38 0.283060 9 H s + 48 0.261586 10 C pz 18 0.259107 2 C pz + 33 0.248761 6 C pz 30 -0.231509 6 C s + 45 -0.230830 10 C s 29 0.196252 6 C pz + 44 0.188858 10 C pz 15 -0.181490 2 C s - Vector 18 Occ=0.000000D+00 E= 2.969772D-02 + Vector 18 Occ=0.000000D+00 E= 2.969683D-02 MO Center= 2.4D-01, -1.5D-02, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.747206 2 C pz 20 0.409622 3 H s - 14 0.386641 2 C pz 48 -0.388299 10 C pz - 39 0.368352 9 H s 33 -0.347195 6 C pz - 30 0.310921 6 C s 45 0.312064 10 C s - 15 -0.294488 2 C s 32 -0.211247 6 C py + 18 0.747219 2 C pz 20 0.409627 3 H s + 14 0.386646 2 C pz 48 -0.388304 10 C pz + 39 0.368388 9 H s 33 -0.347179 6 C pz + 30 0.310915 6 C s 45 0.312050 10 C s + 15 -0.294524 2 C s 32 -0.211236 6 C py - Vector 19 Occ=0.000000D+00 E= 1.339952D-01 + Vector 19 Occ=0.000000D+00 E= 1.339965D-01 MO Center= -4.9D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.659326 1 C s 22 -0.915754 4 H s - 24 -0.919645 5 H s 37 -0.648537 8 H s - 52 -0.647396 12 H s 20 -0.614926 3 H s - 30 0.559722 6 C s 45 0.558240 10 C s - 47 0.462766 10 C py 31 0.443666 6 C px + 6 1.659347 1 C s 22 -0.915768 4 H s + 24 -0.919667 5 H s 37 -0.648518 8 H s + 52 -0.647375 12 H s 20 -0.614937 3 H s + 30 0.559715 6 C s 45 0.558229 10 C s + 47 0.462757 10 C py 31 0.443654 6 C px - Vector 20 Occ=0.000000D+00 E= 1.674492D-01 + Vector 20 Occ=0.000000D+00 E= 1.674489D-01 MO Center= -1.1D+00, -5.4D-01, 5.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.230819 4 H s 24 -1.224593 5 H s - 8 -0.958345 1 C py 7 0.540776 1 C px - 35 -0.493798 7 H s 50 0.489099 11 H s - 32 -0.378563 6 C py 46 0.344699 10 C px - 52 -0.304644 12 H s 37 0.300010 8 H s + 22 1.230808 4 H s 24 -1.224614 5 H s + 8 -0.958376 1 C py 7 0.540732 1 C px + 35 -0.493849 7 H s 50 0.489046 11 H s + 32 -0.378592 6 C py 46 0.344633 10 C px + 52 -0.304554 12 H s 37 0.300064 8 H s - Vector 21 Occ=0.000000D+00 E= 1.690381D-01 + Vector 21 Occ=0.000000D+00 E= 1.690410D-01 MO Center= 4.5D-01, 2.0D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.827792 8 H s 52 0.826654 12 H s - 35 -0.773212 7 H s 50 -0.770850 11 H s - 7 -0.716630 1 C px 46 -0.667402 10 C px - 15 0.553764 2 C s 32 -0.452338 6 C py - 8 -0.412980 1 C py 16 -0.395581 2 C px + 37 0.827832 8 H s 52 0.826744 12 H s + 35 -0.773139 7 H s 50 -0.770846 11 H s + 7 -0.716667 1 C px 46 -0.667447 10 C px + 15 0.553750 2 C s 32 -0.452316 6 C py + 8 -0.412902 1 C py 16 -0.395570 2 C px - Vector 22 Occ=0.000000D+00 E= 1.863012D-01 + Vector 22 Occ=0.000000D+00 E= 1.863017D-01 MO Center= -3.7D-01, -3.6D-01, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.755108 1 C s 20 -1.281881 3 H s - 30 -0.776620 6 C s 45 -0.773601 10 C s - 15 -0.713703 2 C s 50 0.712205 11 H s - 35 0.705926 7 H s 9 -0.548631 1 C pz - 37 0.537950 8 H s 52 0.531145 12 H s + 6 1.755111 1 C s 20 -1.281899 3 H s + 30 -0.776636 6 C s 45 -0.773574 10 C s + 15 -0.713789 2 C s 50 0.712216 11 H s + 35 0.705981 7 H s 9 -0.548674 1 C pz + 37 0.537924 8 H s 52 0.531106 12 H s - Vector 23 Occ=0.000000D+00 E= 2.068488D-01 + Vector 23 Occ=0.000000D+00 E= 2.068505D-01 MO Center= -8.8D-01, -6.2D-01, -1.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.296313 3 H s 9 1.211224 1 C pz - 22 -0.902396 4 H s 24 -0.902678 5 H s - 30 -0.839510 6 C s 45 -0.785501 10 C s - 15 0.638226 2 C s 35 0.435070 7 H s - 37 0.425889 8 H s 50 0.404754 11 H s + 20 1.296305 3 H s 9 1.211214 1 C pz + 22 -0.902390 4 H s 24 -0.902681 5 H s + 30 -0.839706 6 C s 45 -0.785383 10 C s + 15 0.638169 2 C s 35 0.435205 7 H s + 37 0.425989 8 H s 50 0.404689 11 H s - Vector 24 Occ=0.000000D+00 E= 2.126086D-01 + Vector 24 Occ=0.000000D+00 E= 2.126115D-01 MO Center= 9.5D-01, 5.3D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.680564 10 C s 30 1.655434 6 C s - 52 0.996839 12 H s 37 -0.982607 8 H s - 50 0.952826 11 H s 35 -0.940601 7 H s - 17 0.446320 2 C py 47 -0.300840 10 C py - 33 0.273420 6 C pz 16 -0.246662 2 C px + 45 -1.680689 10 C s 30 1.655367 6 C s + 52 0.996893 12 H s 37 -0.982556 8 H s + 50 0.952900 11 H s 35 -0.940557 7 H s + 17 0.446342 2 C py 47 -0.300846 10 C py + 33 0.273420 6 C pz 16 -0.246643 2 C px - Vector 25 Occ=0.000000D+00 E= 2.548975D-01 + Vector 25 Occ=0.000000D+00 E= 2.549003D-01 MO Center= 4.3D-01, 2.2D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.074334 7 H s 50 -1.051111 11 H s - 37 -0.927884 8 H s 52 0.920570 12 H s - 46 -0.900335 10 C px 32 0.808946 6 C py - 22 0.712926 4 H s 24 -0.706779 5 H s - 8 -0.615144 1 C py 33 -0.454442 6 C pz + 35 1.074413 7 H s 50 -1.051046 11 H s + 37 -0.927955 8 H s 52 0.920552 12 H s + 46 -0.900266 10 C px 32 0.808976 6 C py + 22 0.712943 4 H s 24 -0.706735 5 H s + 8 -0.615232 1 C py 33 -0.454484 6 C pz - Vector 26 Occ=0.000000D+00 E= 2.596972D-01 + Vector 26 Occ=0.000000D+00 E= 2.596996D-01 MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.825339 2 C s 6 -1.270267 1 C s - 7 -1.111726 1 C px 30 -0.783559 6 C s - 45 -0.781420 10 C s 31 0.760058 6 C px - 16 -0.721534 2 C px 8 -0.659711 1 C py - 50 0.631583 11 H s 46 0.603789 10 C px + 15 2.825401 2 C s 6 -1.270268 1 C s + 7 -1.111776 1 C px 30 -0.783616 6 C s + 45 -0.781449 10 C s 31 0.760040 6 C px + 16 -0.721477 2 C px 8 -0.659630 1 C py + 50 0.631758 11 H s 46 0.603912 10 C px - Vector 27 Occ=0.000000D+00 E= 3.757640D-01 + Vector 27 Occ=0.000000D+00 E= 3.757642D-01 MO Center= 5.2D-01, 2.0D-01, 5.8D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.447008 2 C s 16 2.300010 2 C px - 30 -1.622102 6 C s 45 -1.620985 10 C s - 47 1.517544 10 C py 32 -1.494688 6 C py - 17 1.194752 2 C py 7 0.973935 1 C px - 6 0.907876 1 C s 46 -0.902588 10 C px + 15 2.446895 2 C s 16 2.300091 2 C px + 30 -1.622124 6 C s 45 -1.620932 10 C s + 47 1.517492 10 C py 32 -1.494662 6 C py + 17 1.194701 2 C py 7 0.973967 1 C px + 6 0.907938 1 C s 46 -0.902618 10 C px - Vector 28 Occ=0.000000D+00 E= 4.267814D-01 - MO Center= 5.5D-01, 2.1D-01, -1.6D-02, r^2= 4.1D+00 + Vector 28 Occ=0.000000D+00 E= 4.267819D-01 + MO Center= 5.4D-01, 2.1D-01, -1.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.684330 2 C py 31 -2.034274 6 C px - 47 1.890987 10 C py 30 1.843114 6 C s - 45 -1.847362 10 C s 16 -1.510334 2 C px - 18 -0.811432 2 C pz 37 0.811335 8 H s - 52 -0.811499 12 H s 8 -0.776144 1 C py + 17 2.684350 2 C py 31 -2.034207 6 C px + 47 1.891057 10 C py 30 1.842954 6 C s + 45 -1.847392 10 C s 16 -1.510212 2 C px + 18 -0.811418 2 C pz 37 0.811376 8 H s + 52 -0.811538 12 H s 8 -0.776140 1 C py - Vector 29 Occ=0.000000D+00 E= 6.472059D-01 + Vector 29 Occ=0.000000D+00 E= 6.472049D-01 MO Center= -4.1D-01, -3.0D-01, 7.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.586559 1 C py 4 -0.429193 1 C py - 27 -0.417171 6 C px 21 -0.383381 4 H s - 23 0.384782 5 H s 43 0.350432 10 C py - 31 0.336892 6 C px 7 -0.331594 1 C px - 46 -0.250520 10 C px 42 0.248894 10 C px + 8 0.586582 1 C py 4 -0.429201 1 C py + 27 -0.417171 6 C px 21 -0.383375 4 H s + 23 0.384781 5 H s 43 0.350436 10 C py + 31 0.336929 6 C px 7 -0.331574 1 C px + 46 -0.250551 10 C px 42 0.248894 10 C px + + Vector 30 Occ=0.000000D+00 E= 6.717934D-01 + MO Center= -4.6D-01, -3.7D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.809329 1 C px 9 -0.616393 1 C pz + 3 -0.590761 1 C px 32 -0.566471 6 C py + 46 -0.546245 10 C px 16 0.376982 2 C px + 39 0.371295 9 H s 28 0.362004 6 C py + 5 0.350379 1 C pz 42 0.343604 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.081042D-01 + MO Center= -7.1D-01, -4.1D-01, 2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.728233 1 C px 9 0.726233 1 C pz + 8 0.629911 1 C py 3 -0.448837 1 C px + 19 0.440754 3 H s 15 -0.420998 2 C s + 14 -0.414099 2 C pz 5 -0.394335 1 C pz + 4 -0.372003 1 C py 16 0.336171 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.455355D-01 + MO Center= 3.7D-01, 9.3D-03, -3.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.032425 9 H s 18 0.688227 2 C pz + 16 -0.589963 2 C px 47 0.578852 10 C py + 31 0.571306 6 C px 7 -0.527769 1 C px + 14 -0.526440 2 C pz 38 -0.519407 9 H s + 43 -0.418230 10 C py 15 0.380588 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.793916D-01 + MO Center= 1.8D-01, 3.6D-02, 7.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.972137 1 C pz 39 -0.561936 9 H s + 18 -0.459961 2 C pz 38 0.409552 9 H s + 44 0.396865 10 C pz 5 -0.383189 1 C pz + 19 0.368471 3 H s 28 0.329761 6 C py + 36 0.313971 8 H s 51 0.313372 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.897732D-01 + MO Center= 6.6D-01, 2.2D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.729339 10 C pz 48 -0.701586 10 C pz + 29 -0.574240 6 C pz 33 0.555531 6 C pz + 32 0.451674 6 C py 28 -0.442900 6 C py + 17 -0.374613 2 C py 8 0.313503 1 C py + 45 0.234424 10 C s 30 -0.232218 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.031461D-01 + MO Center= 6.9D-01, 2.6D-01, -1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.918799 6 C pz 18 0.844929 2 C pz + 48 -0.792600 10 C pz 29 0.616211 6 C pz + 44 0.535107 10 C pz 47 -0.488725 10 C py + 17 0.466251 2 C py 15 -0.438183 2 C s + 14 -0.385197 2 C pz 16 0.369807 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.584401D-01 + MO Center= 6.3D-01, 3.3D-01, 2.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.907609 2 C py 47 0.889259 10 C py + 31 -0.717886 6 C px 13 -0.555030 2 C py + 16 -0.528956 2 C px 34 0.494383 7 H s + 49 -0.494524 11 H s 33 -0.451667 6 C pz + 43 -0.370715 10 C py 36 0.365976 8 H s + + Vector 37 Occ=0.000000D+00 E= 8.621665D-01 + MO Center= -1.0D-01, -1.1D-01, 8.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.189695 2 C px 7 0.814095 1 C px + 12 -0.670720 2 C px 18 -0.646399 2 C pz + 47 0.645368 10 C py 31 0.570378 6 C px + 8 0.526531 1 C py 17 0.490741 2 C py + 27 -0.355073 6 C px 14 0.342230 2 C pz + + Vector 38 Occ=0.000000D+00 E= 9.342358D-01 + MO Center= -5.4D-01, -4.1D-01, -7.9D-04, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.954324 2 C py 8 -1.690185 1 C py + 30 1.382095 6 C s 45 -1.340690 10 C s + 16 -1.241030 2 C px 7 0.958780 1 C px + 24 -0.917985 5 H s 22 0.876184 4 H s + 4 0.636629 1 C py 18 -0.632081 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.384783D-01 + MO Center= 1.9D-01, -5.3D-02, -3.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.807528 9 H s 17 0.758318 2 C py + 16 0.689044 2 C px 38 0.685801 9 H s + 6 0.576220 1 C s 15 0.574367 2 C s + 32 -0.535352 6 C py 49 -0.480313 11 H s + 46 -0.466856 10 C px 34 -0.454911 7 H s + + Vector 40 Occ=0.000000D+00 E= 1.009276D+00 + MO Center= 1.9D-01, -5.4D-03, -5.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.074420 10 C px 16 -1.015446 2 C px + 9 -0.969926 1 C pz 37 -0.863869 8 H s + 52 -0.861294 12 H s 20 -0.847532 3 H s + 32 0.832970 6 C py 6 -0.733513 1 C s + 35 0.657868 7 H s 50 0.654954 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.053266D+00 + MO Center= -3.1D-01, -3.2D-01, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.049129 3 H s 46 1.021450 10 C px + 16 -0.902488 2 C px 32 0.904428 6 C py + 35 0.796728 7 H s 50 0.793767 11 H s + 6 -0.744085 1 C s 19 -0.695972 3 H s + 17 -0.613853 2 C py 9 0.606251 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.068008D+00 + MO Center= 1.4D-01, 5.6D-02, 2.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.280680 10 C px 35 -1.007662 7 H s + 50 1.009845 11 H s 32 -0.975093 6 C py + 37 0.918961 8 H s 52 -0.920392 12 H s + 24 0.783307 5 H s 22 -0.775668 4 H s + 8 0.675153 1 C py 31 -0.667417 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.087008D+00 + MO Center= -8.7D-01, -5.5D-01, 1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.747672 3 H s 24 -0.733864 5 H s + 22 -0.720525 4 H s 18 0.682558 2 C pz + 23 0.621515 5 H s 21 0.600976 4 H s + 19 -0.515724 3 H s 17 0.461532 2 C py + 5 -0.448378 1 C pz 16 0.449168 2 C px + + Vector 44 Occ=0.000000D+00 E= 1.090229D+00 + MO Center= -8.5D-01, -4.7D-01, 2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.993435 10 C px 21 -0.778667 4 H s + 23 0.760543 5 H s 32 -0.701474 6 C py + 22 0.614250 4 H s 31 -0.606046 6 C px + 24 -0.592435 5 H s 37 0.579701 8 H s + 52 -0.582351 12 H s 42 -0.465840 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.139810D+00 + MO Center= 1.2D+00, 5.6D-01, -5.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.306470 10 C py 17 1.211954 2 C py + 31 -0.930420 6 C px 37 0.913393 8 H s + 52 -0.910816 12 H s 32 0.837750 6 C py + 36 -0.728482 8 H s 51 0.725613 12 H s + 35 0.714674 7 H s 50 -0.712876 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.155580D+00 + MO Center= -3.6D-01, -2.4D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.182201 2 C px 7 0.893775 1 C px + 17 0.772777 2 C py 22 0.728513 4 H s + 24 0.730554 5 H s 47 0.690147 10 C py + 15 0.658238 2 C s 31 0.600774 6 C px + 9 -0.578899 1 C pz 35 -0.579978 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.227007D+00 + MO Center= 1.9D-01, 7.4D-03, -2.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.812192 2 C py 30 1.598583 6 C s + 45 -1.601065 10 C s 16 -1.577516 2 C px + 31 -1.406332 6 C px 46 1.322751 10 C px + 18 -0.851459 2 C pz 47 0.750652 10 C py + 34 -0.692783 7 H s 49 0.691851 11 H s + + Vector 48 Occ=0.000000D+00 E= 1.462435D+00 + MO Center= 1.6D-01, -2.5D-02, -1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.429689 2 C px 6 1.808329 1 C s + 17 1.682816 2 C py 46 -1.505546 10 C px + 32 -1.301467 6 C py 30 -1.107633 6 C s + 45 -1.104160 10 C s 18 -0.805051 2 C pz + 7 0.741748 1 C px 33 0.729118 6 C pz + + Vector 49 Occ=0.000000D+00 E= 1.496388D+00 + MO Center= 3.3D-01, 8.2D-02, -5.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.707648 6 C s 45 1.711645 10 C s + 6 1.350292 1 C s 26 -1.106501 6 C s + 41 -1.108009 10 C s 2 -0.726439 1 C s + 18 -0.665486 2 C pz 11 -0.518019 2 C s + 37 -0.513866 8 H s 52 -0.514973 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.669775D+00 + MO Center= 7.1D-01, 3.3D-01, 7.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.347662 6 C s 45 -3.336789 10 C s + 17 1.806414 2 C py 26 -1.383261 6 C s + 41 1.380152 10 C s 16 -1.021486 2 C px + 31 -0.726076 6 C px 47 0.693459 10 C py + 18 -0.546778 2 C pz 35 -0.463702 7 H s + + Vector 51 Occ=0.000000D+00 E= 1.889461D+00 + MO Center= -4.0D-01, -3.1D-01, 3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.249569 1 C s 16 2.737305 2 C px + 30 -2.717909 6 C s 45 -2.724101 10 C s + 15 2.254558 2 C s 2 -1.599886 1 C s + 17 1.444225 2 C py 32 -0.957951 6 C py + 47 0.866425 10 C py 26 0.735530 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.083287D+00 + MO Center= -1.9D-01, -2.3D-01, -1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.458044 2 C s 6 -3.094958 1 C s + 11 -1.877086 2 C s 30 -1.843237 6 C s + 45 -1.845512 10 C s 2 1.129368 1 C s + 7 -0.628386 1 C px 47 0.612180 10 C py + 38 -0.524088 9 H s 32 -0.500405 6 C py center of mass -------------- - x = 0.08917482 y = -0.10810957 z = 0.04503237 + x = 0.08917394 y = -0.10811096 z = 0.04502671 moments of inertia (a.u.) ------------------ - 189.120087535556 -15.955607226880 -3.880261013030 - -15.955607226880 218.704465905671 40.468264796041 - -3.880261013030 40.468264796041 356.630732956783 + 189.119079295092 -15.956049022288 -3.880051045269 + -15.956049022288 218.703672990177 40.467422815827 + -3.880051045269 40.467422815827 356.629696005507 Multipole analysis of the density --------------------------------- @@ -10278,19 +15827,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.381166 -1.304651 -1.304651 2.228135 - 1 0 1 0 -0.256716 1.824163 1.824163 -3.905042 - 1 0 0 1 -0.130615 -0.631079 -0.631079 1.131544 + 1 1 0 0 -0.381181 -1.304647 -1.304647 2.228113 + 1 0 1 0 -0.256691 1.824193 1.824193 -3.905078 + 1 0 0 1 -0.130589 -0.630994 -0.630994 1.131400 - 2 2 0 0 -19.824039 -72.699322 -72.699322 125.574605 - 2 1 1 0 1.116069 -5.077596 -5.077596 11.271261 - 2 1 0 1 -0.499161 -1.134060 -1.134060 1.768959 - 2 0 2 0 -21.192949 -63.241932 -63.241932 105.290915 - 2 0 1 1 0.350905 12.568707 12.568707 -24.786509 - 2 0 0 2 -19.942361 -20.503282 -20.503282 21.064203 + 2 2 0 0 -19.824010 -72.699095 -72.699095 125.574179 + 2 1 1 0 1.116138 -5.077698 -5.077698 11.271534 + 2 1 0 1 -0.499112 -1.133982 -1.133982 1.768852 + 2 0 2 0 -21.192937 -63.241641 -63.241641 105.290345 + 2 0 1 1 0.350829 12.568420 12.568420 -24.786011 + 2 0 0 2 -19.942288 -20.503155 -20.503155 21.064022 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -10311,28 +15921,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.342763 -1.404321 0.284477 0.001432 -0.002243 -0.010411 - 2 C 0.174657 -0.048110 0.084305 0.017883 0.017445 0.026672 - 3 H -2.847749 -2.220437 -1.503462 0.003764 0.005542 0.011560 - 4 H -3.837384 -0.129403 0.827989 0.006354 -0.008964 -0.002698 - 5 H -2.273543 -2.910808 1.655899 -0.003027 0.007714 -0.007647 - 6 C 2.381830 -1.346912 0.504367 -0.051218 0.033352 -0.004995 - 7 H 2.441502 -2.855462 1.853598 0.002579 0.018609 0.006967 - 8 H 4.143693 -0.300112 0.363932 0.001086 -0.000876 -0.001367 - 9 H 0.992030 -0.401375 -2.594783 0.006431 -0.011492 -0.051453 - 10 C 0.248862 2.442332 -0.640624 0.000164 -0.057191 0.021606 - 11 H -1.253717 3.701695 -0.131318 0.014312 -0.002579 0.013543 - 12 H 2.087783 3.352926 -0.735461 0.000242 0.000683 -0.001776 + 1 C -2.342762 -1.404322 0.284470 0.001433 -0.002243 -0.010412 + 2 C 0.174640 -0.048115 0.084282 0.017874 0.017442 0.026669 + 3 H -2.847741 -2.220436 -1.503466 0.003766 0.005543 0.011561 + 4 H -3.837374 -0.129400 0.827989 0.006355 -0.008964 -0.002698 + 5 H -2.273534 -2.910802 1.655900 -0.003027 0.007714 -0.007646 + 6 C 2.381831 -1.346911 0.504354 -0.051211 0.033353 -0.004991 + 7 H 2.441490 -2.855430 1.853612 0.002578 0.018612 0.006966 + 8 H 4.143677 -0.300106 0.363929 0.001082 -0.000879 -0.001367 + 9 H 0.992024 -0.401373 -2.594782 0.006429 -0.011488 -0.051452 + 10 C 0.248873 2.442330 -0.640610 0.000170 -0.057186 0.021605 + 11 H -1.253699 3.701672 -0.131302 0.014317 -0.002585 0.013543 + 12 H 2.087777 3.352907 -0.735458 0.000235 0.000680 -0.001776 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.17356081348856 + neb: final energy -156.17356012092489 neb: running bead 4 NWChem DFT Module @@ -10342,6 +15952,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -10358,9 +15978,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -10389,7 +16009,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -10401,315 +16021,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 62.2 - Time prior to 1st pass: 62.2 + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.908D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12226574 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.61 85606916 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2954299767 -2.77D+02 1.06D-04 1.89D-05 62.7 - d= 0,ls=0.0,diis 2 -156.2954339535 -3.98D-06 2.28D-05 4.68D-07 63.0 - d= 0,ls=0.0,diis 3 -156.2954339704 -1.69D-08 1.07D-05 4.90D-07 63.3 - d= 0,ls=0.0,diis 4 -156.2954340304 -6.00D-08 3.32D-06 1.49D-08 63.6 - d= 0,ls=0.0,diis 5 -156.2954340320 -1.64D-09 1.15D-06 5.40D-09 63.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2954340327 -7.01D-10 2.76D-07 1.43D-10 64.2 - d= 0,ls=0.0,diis 7 -156.2954340327 -2.35D-11 1.21D-07 8.24D-12 64.5 + d= 0,ls=0.0,diis 1 -156.2954274550 -2.77D+02 1.06D-04 1.89D-05 12.6 + d= 0,ls=0.0,diis 2 -156.2954314208 -3.97D-06 2.18D-05 4.47D-07 12.7 + d= 0,ls=0.0,diis 3 -156.2954314302 -9.34D-09 1.13D-05 5.28D-07 12.7 + d= 0,ls=0.0,diis 4 -156.2954314930 -6.29D-08 3.97D-06 2.71D-08 12.8 - Total DFT energy = -156.295434032742 - One electron energy = -448.253984426469 - Coulomb energy = 195.380975474877 - Exchange-Corr. energy = -24.592672353606 - Nuclear repulsion energy = 121.170247272456 + Total DFT energy = -156.295431493038 + One electron energy = -448.254021047642 + Coulomb energy = 195.380904177099 + Exchange-Corr. energy = -24.592671654119 + Nuclear repulsion energy = 121.170357031623 - Numeric. integr. density = 31.999977514749 + Numeric. integr. density = 31.999977519680 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008414D+01 + Vector 1 Occ=2.000000D+00 E=-1.013156D+01 + MO Center= 1.7D-01, 1.2D+00, -5.0D-01, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.969051 10 C s 10 -0.182322 2 C s + 41 0.109349 10 C s 45 -0.090392 10 C s + 15 0.034194 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.012999D+01 + MO Center= 1.4D-01, -5.9D-02, 5.7D-02, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.968921 2 C s 40 0.182422 10 C s + 11 0.109561 2 C s 15 -0.094169 2 C s + 30 0.031835 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011177D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986035 1 C s 2 0.112746 1 C s + 6 -0.095986 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008413D+01 MO Center= 1.3D+00, -7.0D-01, 4.7D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985432 6 C s + 25 0.985433 6 C s 26 0.106867 6 C s + 30 -0.081671 6 C s - Vector 5 Occ=2.000000D+00 E=-8.249184D-01 + Vector 5 Occ=2.000000D+00 E=-8.249228D-01 MO Center= 1.0D-01, 5.0D-02, -6.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363482 2 C s 45 0.259836 10 C s - 6 0.193059 1 C s 11 0.168961 2 C s - 10 -0.167102 2 C s 30 0.155602 6 C s + 15 0.363484 2 C s 45 0.259839 10 C s + 6 0.193053 1 C s 11 0.168962 2 C s + 10 -0.167103 2 C s 30 0.155600 6 C s + 40 -0.115928 10 C s 41 0.115441 10 C s + 26 0.097220 6 C s 2 0.089446 1 C s - Vector 6 Occ=2.000000D+00 E=-6.994754D-01 + Vector 6 Occ=2.000000D+00 E=-6.994772D-01 MO Center= -7.0D-01, -2.5D-01, -1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.541295 1 C s 45 -0.352156 10 C s - 1 -0.177584 1 C s 2 0.167852 1 C s + 6 0.541288 1 C s 45 -0.352167 10 C s + 1 -0.177583 1 C s 2 0.167851 1 C s + 40 0.117280 10 C s 13 -0.115773 2 C py + 41 -0.112152 10 C s 23 0.107238 5 H s + 12 -0.103610 2 C px 19 0.103915 3 H s - Vector 7 Occ=2.000000D+00 E=-6.717927D-01 + Vector 7 Occ=2.000000D+00 E=-6.717955D-01 MO Center= 6.0D-01, -1.5D-01, 1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422503 6 C s 45 -0.333815 10 C s + 30 0.422493 6 C s 45 -0.333807 10 C s 26 0.179425 6 C s 25 -0.172262 6 C s - 6 -0.162842 1 C s 12 0.152430 2 C px + 6 -0.162860 1 C s 12 0.152438 2 C px + 13 -0.125643 2 C py 40 0.109944 10 C s + 41 -0.107716 10 C s 34 0.104736 7 H s - Vector 8 Occ=2.000000D+00 E=-5.245658D-01 + Vector 8 Occ=2.000000D+00 E=-5.245687D-01 MO Center= 3.0D-01, 2.0D-01, 4.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.456869 2 C s 45 -0.271745 10 C s - 30 -0.251971 6 C s 43 -0.214616 10 C py - 6 -0.173360 1 C s + 15 0.456862 2 C s 45 -0.271747 10 C s + 30 -0.251966 6 C s 43 -0.214622 10 C py + 6 -0.173366 1 C s 27 -0.134751 6 C px + 3 0.131378 1 C px 51 -0.120500 12 H s + 10 -0.119215 2 C s 49 -0.118729 11 H s - Vector 9 Occ=2.000000D+00 E=-4.691379D-01 + Vector 9 Occ=2.000000D+00 E=-4.691408D-01 MO Center= -8.1D-02, 2.8D-01, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.179756 10 C px 49 -0.171497 11 H s - 43 -0.155447 10 C py + 42 0.179752 10 C px 49 -0.171497 11 H s + 43 -0.155452 10 C py 3 -0.143914 1 C px + 14 -0.135474 2 C pz 46 0.126381 10 C px + 12 0.123743 2 C px 50 -0.122555 11 H s + 19 0.117210 3 H s 6 0.111678 1 C s - Vector 10 Occ=2.000000D+00 E=-4.504740D-01 + Vector 10 Occ=2.000000D+00 E=-4.504761D-01 MO Center= 3.7D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.220347 6 C px 30 0.188065 6 C s - 42 -0.177141 10 C px 4 0.171140 1 C py - 12 -0.158982 2 C px + 27 0.220350 6 C px 30 0.188078 6 C s + 42 -0.177153 10 C px 4 0.171130 1 C py + 12 -0.158989 2 C px 51 -0.141128 12 H s + 13 0.136789 2 C py 23 -0.129015 5 H s + 43 -0.127718 10 C py 46 -0.127557 10 C px - Vector 11 Occ=2.000000D+00 E=-4.307250D-01 + Vector 11 Occ=2.000000D+00 E=-4.307270D-01 MO Center= -2.8D-01, -3.6D-01, 1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.197030 6 C py 5 0.178544 1 C pz - 21 0.169345 4 H s 3 -0.150295 1 C px + 28 0.197030 6 C py 5 0.178538 1 C pz + 21 0.169344 4 H s 3 -0.150298 1 C px + 22 0.144745 4 H s 13 0.142220 2 C py + 44 0.141070 10 C pz 9 0.133928 1 C pz + 32 0.126520 6 C py 34 -0.126055 7 H s - Vector 12 Occ=2.000000D+00 E=-3.938509D-01 + Vector 12 Occ=2.000000D+00 E=-3.938529D-01 MO Center= -4.1D-01, -3.5D-01, -8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.274044 1 C pz 9 0.218561 1 C pz - 19 -0.192657 3 H s 20 -0.174710 3 H s - 28 -0.156877 6 C py + 5 0.274048 1 C pz 9 0.218565 1 C pz + 19 -0.192661 3 H s 20 -0.174714 3 H s + 28 -0.156873 6 C py 43 -0.134051 10 C py + 49 -0.125770 11 H s 47 -0.122539 10 C py + 34 0.120582 7 H s 35 0.120762 7 H s - Vector 13 Occ=2.000000D+00 E=-3.723324D-01 + Vector 13 Occ=2.000000D+00 E=-3.723325D-01 MO Center= -4.7D-01, -3.2D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.275636 1 C py 8 0.223018 1 C py - 23 -0.212468 5 H s 24 -0.200413 5 H s - 42 0.182177 10 C px + 4 0.275645 1 C py 8 0.223026 1 C py + 23 -0.212473 5 H s 24 -0.200419 5 H s + 42 0.182176 10 C px 21 0.144737 4 H s + 51 0.142639 12 H s 52 0.141073 12 H s + 22 0.136573 4 H s 27 -0.135918 6 C px - Vector 14 Occ=2.000000D+00 E=-3.468280D-01 - MO Center= 2.4D-01, -9.7D-02, 8.7D-02, r^2= 3.2D+00 + Vector 14 Occ=2.000000D+00 E=-3.468309D-01 + MO Center= 2.4D-01, -9.6D-02, 8.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.270391 1 C px 12 -0.262515 2 C px - 27 0.218243 6 C px 7 0.210502 1 C px - 37 0.187515 8 H s 16 -0.176815 2 C px - 36 0.161791 8 H s 52 0.160610 12 H s - 42 0.153620 10 C px + 3 0.270387 1 C px 12 -0.262515 2 C px + 27 0.218244 6 C px 7 0.210498 1 C px + 37 0.187511 8 H s 16 -0.176815 2 C px + 36 0.161790 8 H s 52 0.160606 12 H s + 42 0.153628 10 C px 31 0.142103 6 C px - Vector 15 Occ=2.000000D+00 E=-3.308717D-01 + Vector 15 Occ=2.000000D+00 E=-3.308724D-01 MO Center= 2.4D-01, 1.9D-01, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.251501 2 C py 44 0.229939 10 C pz - 48 0.197866 10 C pz 39 -0.195442 9 H s - 17 0.184871 2 C py 29 0.174030 6 C pz + 13 0.251503 2 C py 44 0.229935 10 C pz + 48 0.197862 10 C pz 39 -0.195437 9 H s + 17 0.184873 2 C py 29 0.174032 6 C pz + 35 0.145927 7 H s 43 -0.144322 10 C py + 33 0.142879 6 C pz 42 0.140710 10 C px - Vector 16 Occ=2.000000D+00 E=-2.104603D-01 + Vector 16 Occ=2.000000D+00 E=-2.104619D-01 MO Center= 6.7D-01, -2.4D-01, 1.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.317402 6 C pz 18 0.310626 2 C pz - 29 0.276887 6 C pz 14 0.271899 2 C pz - 32 0.231272 6 C py 39 0.230752 9 H s - 28 0.211075 6 C py 48 -0.201509 10 C pz - 44 -0.184472 10 C pz + 33 0.317390 6 C pz 18 0.310630 2 C pz + 29 0.276878 6 C pz 14 0.271905 2 C pz + 32 0.231273 6 C py 39 0.230753 9 H s + 28 0.211077 6 C py 48 -0.201514 10 C pz + 44 -0.184478 10 C pz 38 0.119343 9 H s - Vector 17 Occ=0.000000D+00 E= 4.190691D-02 - MO Center= 4.5D-01, -3.7D-01, -2.0D-02, r^2= 2.7D+00 + Vector 17 Occ=0.000000D+00 E= 4.191020D-02 + MO Center= 4.5D-01, -3.7D-01, -1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.649278 2 C pz 39 0.508672 9 H s - 33 -0.503562 6 C pz 20 0.417069 3 H s - 14 0.357041 2 C pz 32 -0.321956 6 C py - 29 -0.245556 6 C pz 17 0.189775 2 C py - 28 -0.169252 6 C py 50 -0.160772 11 H s + 18 0.649296 2 C pz 39 0.508531 9 H s + 33 -0.503590 6 C pz 20 0.417046 3 H s + 14 0.357046 2 C pz 32 -0.321978 6 C py + 29 -0.245573 6 C pz 17 0.189777 2 C py + 28 -0.169256 6 C py 50 -0.160846 11 H s - Vector 18 Occ=0.000000D+00 E= 5.419901D-02 + Vector 18 Occ=0.000000D+00 E= 5.418963D-02 MO Center= 7.4D-02, 6.5D-01, -1.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.047375 9 H s 45 -0.902293 10 C s - 48 0.627948 10 C pz 50 0.438953 11 H s - 6 -0.306221 1 C s 44 0.275833 10 C pz - 22 0.256441 4 H s 30 -0.239866 6 C s - 20 0.197555 3 H s 46 0.194556 10 C px + 39 1.047435 9 H s 45 -0.902260 10 C s + 48 0.627941 10 C pz 50 0.438918 11 H s + 6 -0.306208 1 C s 44 0.275837 10 C pz + 22 0.256392 4 H s 30 -0.239815 6 C s + 20 0.197605 3 H s 46 0.194564 10 C px - Vector 19 Occ=0.000000D+00 E= 1.351149D-01 + Vector 19 Occ=0.000000D+00 E= 1.351154D-01 MO Center= 1.9D-01, -5.9D-02, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.309365 1 C s 52 -1.013168 12 H s - 24 -0.927977 5 H s 37 -0.666290 8 H s - 45 0.663214 10 C s 30 0.574783 6 C s - 22 -0.528308 4 H s 31 0.475782 6 C px - 46 0.466246 10 C px 35 -0.451932 7 H s + 6 1.309375 1 C s 52 -1.013202 12 H s + 24 -0.927973 5 H s 37 -0.666267 8 H s + 45 0.663276 10 C s 30 0.574767 6 C s + 22 -0.528333 4 H s 31 0.475767 6 C px + 46 0.466249 10 C px 35 -0.451917 7 H s - Vector 20 Occ=0.000000D+00 E= 1.682042D-01 - MO Center= -2.7D-01, 6.3D-01, -6.3D-02, r^2= 5.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.682024D-01 + MO Center= -2.7D-01, 6.3D-01, -6.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.079033 11 H s 22 0.875576 4 H s - 52 -0.856599 12 H s 46 0.814802 10 C px - 7 0.723430 1 C px 6 -0.560747 1 C s - 48 -0.476863 10 C pz 35 0.450341 7 H s - 20 0.442273 3 H s 37 -0.434106 8 H s + 50 1.079189 11 H s 22 0.875755 4 H s + 52 -0.856504 12 H s 46 0.814812 10 C px + 7 0.723436 1 C px 6 -0.560719 1 C s + 48 -0.476903 10 C pz 35 0.450065 7 H s + 20 0.442235 3 H s 37 -0.433932 8 H s - Vector 21 Occ=0.000000D+00 E= 1.725588D-01 + Vector 21 Occ=0.000000D+00 E= 1.725580D-01 MO Center= -3.6D-01, -7.5D-01, 5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.052651 4 H s 24 -0.965352 5 H s - 8 -0.956016 1 C py 35 -0.899004 7 H s - 37 0.673512 8 H s 32 -0.587765 6 C py - 6 -0.463503 1 C s 33 0.364110 6 C pz - 47 -0.330633 10 C py 4 -0.256272 1 C py + 22 1.052448 4 H s 24 -0.965331 5 H s + 8 -0.955985 1 C py 35 -0.899102 7 H s + 37 0.673597 8 H s 32 -0.587792 6 C py + 6 -0.463453 1 C s 33 0.364155 6 C pz + 47 -0.330529 10 C py 4 -0.256267 1 C py - Vector 22 Occ=0.000000D+00 E= 1.844053D-01 + Vector 22 Occ=0.000000D+00 E= 1.844011D-01 MO Center= -6.6D-01, 3.2D-01, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.675061 1 C s 45 -1.211790 10 C s - 50 1.217441 11 H s 20 -1.001866 3 H s - 24 -0.661489 5 H s 47 -0.617902 10 C py - 52 0.614793 12 H s 22 -0.525855 4 H s - 48 -0.359419 10 C pz 30 -0.342105 6 C s + 6 1.675026 1 C s 45 -1.211907 10 C s + 50 1.217401 11 H s 20 -1.001826 3 H s + 24 -0.661515 5 H s 47 -0.617897 10 C py + 52 0.614968 12 H s 22 -0.525913 4 H s + 48 -0.359405 10 C pz 30 -0.341881 6 C s - Vector 23 Occ=0.000000D+00 E= 2.029745D-01 + Vector 23 Occ=0.000000D+00 E= 2.029770D-01 MO Center= 1.3D+00, -1.5D-01, 4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.827247 6 C s 45 -1.255056 10 C s - 37 -1.204035 8 H s 35 -1.044209 7 H s - 52 0.765263 12 H s 6 -0.590385 1 C s - 50 0.551346 11 H s 31 0.388884 6 C px - 15 0.383898 2 C s 16 -0.348925 2 C px + 30 1.827211 6 C s 45 -1.255011 10 C s + 37 -1.204012 8 H s 35 -1.044243 7 H s + 52 0.765228 12 H s 6 -0.590589 1 C s + 50 0.551208 11 H s 31 0.388917 6 C px + 15 0.384182 2 C s 16 -0.348961 2 C px - Vector 24 Occ=0.000000D+00 E= 2.106108D-01 + Vector 24 Occ=0.000000D+00 E= 2.106102D-01 MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.498137 3 H s 9 1.302208 1 C pz - 22 -0.904311 4 H s 24 -0.747064 5 H s - 15 0.629463 2 C s 30 -0.539933 6 C s - 45 -0.493164 10 C s 18 -0.386495 2 C pz - 5 0.335075 1 C pz 50 0.321591 11 H s + 20 1.498091 3 H s 9 1.302189 1 C pz + 22 -0.904337 4 H s 24 -0.747077 5 H s + 15 0.629446 2 C s 30 -0.540343 6 C s + 45 -0.492866 10 C s 18 -0.386463 2 C pz + 5 0.335068 1 C pz 50 0.321427 11 H s - Vector 25 Occ=0.000000D+00 E= 2.424693D-01 + Vector 25 Occ=0.000000D+00 E= 2.424688D-01 MO Center= 2.0D-01, -1.9D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.973370 5 H s 35 -0.936126 7 H s - 52 -0.897869 12 H s 46 0.874561 10 C px - 50 0.859236 11 H s 37 0.784640 8 H s - 22 -0.693223 4 H s 7 -0.681564 1 C px - 32 -0.594712 6 C py 6 -0.575538 1 C s + 24 0.973392 5 H s 35 -0.936133 7 H s + 52 -0.897867 12 H s 46 0.874527 10 C px + 50 0.859137 11 H s 37 0.784662 8 H s + 22 -0.693184 4 H s 7 -0.681620 1 C px + 32 -0.594708 6 C py 6 -0.575628 1 C s - Vector 26 Occ=0.000000D+00 E= 2.648337D-01 + Vector 26 Occ=0.000000D+00 E= 2.648323D-01 MO Center= -3.5D-01, -2.3D-01, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.932478 2 C s 6 -1.142438 1 C s - 7 -0.986875 1 C px 45 -0.959374 10 C s - 47 0.899456 10 C py 8 -0.783238 1 C py - 30 -0.775113 6 C s 16 -0.743625 2 C px - 35 0.622439 7 H s 31 0.547611 6 C px + 15 2.932459 2 C s 6 -1.142356 1 C s + 7 -0.986821 1 C px 45 -0.959416 10 C s + 47 0.899521 10 C py 8 -0.783249 1 C py + 30 -0.775173 6 C s 16 -0.743593 2 C px + 35 0.622489 7 H s 31 0.547564 6 C px - Vector 27 Occ=0.000000D+00 E= 3.591581D-01 + Vector 27 Occ=0.000000D+00 E= 3.591573D-01 MO Center= 3.2D-01, 2.1D-01, -6.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.967089 2 C py 45 -1.799165 10 C s - 47 1.660041 10 C py 16 1.522522 2 C px - 32 -1.297689 6 C py 15 1.221930 2 C s - 7 1.173675 1 C px 6 1.070421 1 C s - 37 1.026134 8 H s 35 -1.010398 7 H s + 17 1.967102 2 C py 45 -1.799055 10 C s + 47 1.659980 10 C py 16 1.522488 2 C px + 32 -1.297716 6 C py 15 1.221695 2 C s + 7 1.173726 1 C px 6 1.070450 1 C s + 37 1.026215 8 H s 35 -1.010478 7 H s - Vector 28 Occ=0.000000D+00 E= 4.385735D-01 + Vector 28 Occ=0.000000D+00 E= 4.385795D-01 MO Center= 9.9D-01, -4.9D-01, 3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.802123 6 C s 16 -2.483304 2 C px - 31 -2.466850 6 C px 15 -2.034607 2 C s - 17 1.688458 2 C py 32 1.098414 6 C py - 18 -1.013125 2 C pz 46 0.890570 10 C px - 8 -0.859278 1 C py 33 -0.838804 6 C pz + 30 2.802239 6 C s 16 -2.483377 2 C px + 31 -2.466921 6 C px 15 -2.034834 2 C s + 17 1.688379 2 C py 32 1.098439 6 C py + 18 -1.013160 2 C pz 46 0.890550 10 C px + 8 -0.859278 1 C py 33 -0.838912 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.439312D-01 + Vector 29 Occ=0.000000D+00 E= 6.439298D-01 MO Center= -5.4D-01, 7.4D-02, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.614945 1 C py 46 -0.577417 10 C px - 4 -0.466072 1 C py 42 0.444707 10 C px - 23 0.388215 5 H s 9 -0.378562 1 C pz - 47 -0.349488 10 C py 15 -0.321145 2 C s - 43 0.305356 10 C py 51 0.302127 12 H s + 8 0.614906 1 C py 46 -0.577407 10 C px + 4 -0.466068 1 C py 42 0.444713 10 C px + 23 0.388208 5 H s 9 -0.378549 1 C pz + 47 -0.349504 10 C py 15 -0.321167 2 C s + 43 0.305364 10 C py 51 0.302131 12 H s + + Vector 30 Occ=0.000000D+00 E= 6.820817D-01 + MO Center= -2.5D-01, -4.1D-01, 3.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.880970 1 C px 3 -0.637405 1 C px + 16 0.547105 2 C px 46 -0.508105 10 C px + 32 -0.486137 6 C py 47 0.364354 10 C py + 9 -0.325259 1 C pz 6 0.310772 1 C s + 43 -0.311049 10 C py 34 -0.298555 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.187238D-01 + MO Center= -2.8D-01, -4.3D-01, 3.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.646388 1 C py 9 0.614596 1 C pz + 7 0.570557 1 C px 16 0.465423 2 C px + 14 -0.387752 2 C pz 3 -0.377070 1 C px + 48 0.377179 10 C pz 19 0.373119 3 H s + 33 0.373782 6 C pz 5 -0.358150 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.293314D-01 + MO Center= 2.2D-01, 2.5D-01, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.866132 10 C py 16 -0.669201 2 C px + 9 0.539051 1 C pz 15 0.509317 2 C s + 43 -0.489317 10 C py 29 -0.469365 6 C pz + 44 0.457292 10 C pz 7 -0.454796 1 C px + 30 0.408460 6 C s 33 0.401494 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.818648D-01 + MO Center= 3.3D-01, 3.1D-01, -9.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.835329 10 C pz 47 -0.782113 10 C py + 18 0.772175 2 C pz 33 -0.695950 6 C pz + 44 0.642065 10 C pz 29 0.553753 6 C pz + 8 0.471245 1 C py 30 -0.450826 6 C s + 16 0.379417 2 C px 17 -0.343679 2 C py + + Vector 34 Occ=0.000000D+00 E= 7.995996D-01 + MO Center= 1.1D-01, 3.3D-01, -3.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.010542 2 C pz 9 -0.903210 1 C pz + 39 0.737298 9 H s 16 0.723952 2 C px + 30 -0.657822 6 C s 38 -0.550586 9 H s + 45 0.545304 10 C s 32 0.453455 6 C py + 51 -0.420180 12 H s 17 -0.404487 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.129493D-01 + MO Center= 5.9D-01, 5.8D-02, 9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.634373 10 C pz 47 -0.604208 10 C py + 16 0.598013 2 C px 30 -0.572067 6 C s + 39 -0.556378 9 H s 33 0.528196 6 C pz + 17 -0.492811 2 C py 29 -0.471968 6 C pz + 44 0.470064 10 C pz 28 -0.458807 6 C py + + Vector 36 Occ=0.000000D+00 E= 8.606904D-01 + MO Center= 3.8D-01, -4.2D-01, 3.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.033767 2 C py 18 -0.899107 2 C pz + 47 0.824092 10 C py 34 0.587287 7 H s + 7 0.552039 1 C px 13 -0.526705 2 C py + 14 0.491134 2 C pz 31 -0.440326 6 C px + 45 -0.438944 10 C s 39 -0.379423 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.676633D-01 + MO Center= 5.5D-01, -3.4D-01, 2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.900098 2 C px 7 0.744625 1 C px + 12 -0.683869 2 C px 36 -0.574287 8 H s + 31 0.564784 6 C px 17 0.470679 2 C py + 48 -0.418442 10 C pz 27 -0.388096 6 C px + 33 0.381423 6 C pz 39 -0.344002 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.099114D-01 + MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.581863 2 C py 8 -1.227979 1 C py + 48 -0.726257 10 C pz 30 0.713103 6 C s + 22 0.676186 4 H s 16 -0.672450 2 C px + 45 -0.654808 10 C s 7 0.646661 1 C px + 9 -0.615867 1 C pz 39 -0.599810 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.794599D-01 + MO Center= 5.4D-01, 4.4D-01, -3.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.283487 10 C px 16 -1.142856 2 C px + 52 -1.007131 12 H s 37 -0.775091 8 H s + 6 -0.740619 1 C s 32 0.680548 6 C py + 39 0.658867 9 H s 18 0.570627 2 C pz + 31 0.572929 6 C px 42 -0.568605 10 C px + + Vector 40 Occ=0.000000D+00 E= 1.002819D+00 + MO Center= -7.0D-01, -4.9D-01, -1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.120088 1 C pz 8 1.062773 1 C py + 24 0.999370 5 H s 17 -0.809650 2 C py + 20 -0.799635 3 H s 45 0.765399 10 C s + 7 -0.696808 1 C px 46 0.620463 10 C px + 5 0.605203 1 C pz 18 0.582762 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.025659D+00 + MO Center= -1.1D-01, 5.6D-01, 5.6D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.070589 11 H s 46 0.957728 10 C px + 16 -0.837372 2 C px 32 0.839447 6 C py + 49 -0.728430 11 H s 35 0.624043 7 H s + 18 -0.601335 2 C pz 6 -0.567719 1 C s + 52 -0.565917 12 H s 17 -0.484837 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.065007D+00 + MO Center= 2.5D-01, -2.2D-01, 2.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.123995 8 H s 32 1.049040 6 C py + 35 0.992319 7 H s 22 0.877754 4 H s + 46 -0.864876 10 C px 31 0.806953 6 C px + 50 -0.758228 11 H s 52 0.726573 12 H s + 8 -0.684035 1 C py 20 -0.565230 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.079428D+00 + MO Center= -5.1D-01, -5.2D-01, -1.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.058648 3 H s 22 -0.807055 4 H s + 37 -0.774008 8 H s 35 0.680162 7 H s + 19 -0.671184 3 H s 21 0.635661 4 H s + 32 0.577892 6 C py 39 -0.530007 9 H s + 33 -0.524372 6 C pz 9 0.513432 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.091744D+00 + MO Center= -8.1D-01, -7.1D-01, 2.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.909721 5 H s 24 -0.769396 5 H s + 46 0.753302 10 C px 21 -0.504128 4 H s + 31 -0.499950 6 C px 32 -0.496445 6 C py + 22 0.399139 4 H s 19 -0.396919 3 H s + 20 0.389694 3 H s 51 -0.352361 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.137663D+00 + MO Center= -6.5D-01, 2.4D-01, 1.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.207648 2 C py 47 1.094099 10 C py + 24 0.834335 5 H s 52 -0.801442 12 H s + 50 -0.781145 11 H s 49 0.670042 11 H s + 46 0.595117 10 C px 30 0.573296 6 C s + 16 -0.554848 2 C px 7 0.540738 1 C px + + Vector 46 Occ=0.000000D+00 E= 1.140243D+00 + MO Center= 6.4D-01, -1.7D-01, 1.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.020836 6 C px 35 -0.998753 7 H s + 47 -0.827763 10 C py 17 -0.770551 2 C py + 37 -0.735254 8 H s 24 0.721308 5 H s + 32 -0.687782 6 C py 52 0.670441 12 H s + 16 0.645167 2 C px 51 -0.648233 12 H s + + Vector 47 Occ=0.000000D+00 E= 1.217566D+00 + MO Center= 2.3D-01, 3.4D-01, -2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.076349 2 C px 30 -1.895703 6 C s + 31 1.152412 6 C px 45 1.149427 10 C s + 46 -1.130004 10 C px 17 -1.089253 2 C py + 15 0.865754 2 C s 6 0.854188 1 C s + 18 0.812955 2 C pz 12 -0.663190 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.460446D+00 + MO Center= 4.0D-01, -4.4D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.603781 6 C s 16 -1.711904 2 C px + 26 -1.231073 6 C s 11 -0.824495 2 C s + 45 0.826869 10 C s 37 -0.746576 8 H s + 2 -0.673914 1 C s 7 -0.644443 1 C px + 32 0.622771 6 C py 15 0.564753 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.495005D+00 + MO Center= 7.5D-01, -5.1D-01, 2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.453607 2 C py 45 -2.408883 10 C s + 32 -1.952979 6 C py 16 1.751956 2 C px + 6 1.675792 1 C s 18 -1.559618 2 C pz + 31 -1.423398 6 C px 30 1.137450 6 C s + 33 1.041812 6 C pz 35 -0.904281 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.761962D+00 + MO Center= 1.9D-01, 3.5D-01, -1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.112308 10 C s 6 2.385490 1 C s + 30 -1.526056 6 C s 41 -1.524398 10 C s + 15 -1.319592 2 C s 2 -0.985875 1 C s + 16 0.954289 2 C px 26 0.788013 6 C s + 47 -0.611377 10 C py 52 -0.611369 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.829789D+00 + MO Center= 4.3D-01, -6.5D-02, 1.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.665014 2 C s 30 -3.649598 6 C s + 45 -2.578710 10 C s 16 1.871725 2 C px + 11 -1.579822 2 C s 6 1.147408 1 C s + 26 1.009385 6 C s 32 -0.903880 6 C py + 31 0.780762 6 C px 41 0.735094 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.042432D+00 + MO Center= -6.5D-01, -2.8D-01, -8.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.671785 1 C s 15 -2.435900 2 C s + 45 -2.110621 10 C s 17 1.674977 2 C py + 2 -1.649911 1 C s 16 1.362984 2 C px + 41 0.985474 10 C s 11 0.953234 2 C s + 7 0.899194 1 C px 30 0.889457 6 C s center of mass -------------- - x = 0.13168087 y = -0.18596890 z = 0.07058360 + x = 0.13168688 y = -0.18597151 z = 0.07057860 moments of inertia (a.u.) ------------------ - 198.190199250599 -21.598935451493 -15.078204092319 - -21.598935451493 231.934292629869 60.957078870662 - -15.078204092319 60.957078870662 344.371224609726 + 198.190287486644 -21.599128601622 -15.079113883469 + -21.599128601622 231.933893780842 60.956939711263 + -15.079113883469 60.956939711263 344.369973867117 Multipole analysis of the density --------------------------------- @@ -10718,19 +16595,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.249060 -1.780574 -1.780574 3.312088 - 1 0 1 0 0.138419 3.014481 3.014481 -5.890544 - 1 0 0 1 -0.050005 -0.916567 -0.916567 1.783130 + 1 1 0 0 -0.248971 -1.780606 -1.780606 3.312241 + 1 0 1 0 0.138334 3.014472 3.014472 -5.890611 + 1 0 0 1 -0.049968 -0.916485 -0.916485 1.783002 - 2 2 0 0 -19.530449 -71.262995 -71.262995 122.995541 - 2 1 1 0 0.659556 -6.890496 -6.890496 14.440548 - 2 1 0 1 -0.258142 -4.572065 -4.572065 8.885988 - 2 0 2 0 -19.449269 -60.587436 -60.587436 101.725603 - 2 0 1 1 -0.034450 19.042088 19.042088 -38.118625 - 2 0 0 2 -20.882874 -26.310002 -26.310002 31.737130 + 2 2 0 0 -19.530139 -71.262595 -71.262595 122.995050 + 2 1 1 0 0.659441 -6.890588 -6.890588 14.440616 + 2 1 0 1 -0.258149 -4.572298 -4.572298 8.886447 + 2 0 2 0 -19.449143 -60.587284 -60.587284 101.725425 + 2 0 1 1 -0.034405 19.042007 19.042007 -38.118418 + 2 0 0 2 -20.882801 -26.310096 -26.310096 31.737392 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -10751,43 +16689,69 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.285163 -1.504864 0.316434 -0.004384 -0.004972 -0.006181 - 2 C 0.255735 -0.194131 0.145789 -0.012549 0.039634 -0.067197 - 3 H -2.894534 -2.134819 -1.527826 0.003606 0.002818 0.011641 - 4 H -3.723286 -0.235240 1.035415 0.006068 -0.006225 -0.002990 - 5 H -2.203198 -3.134233 1.547896 -0.002355 0.006557 -0.004395 - 6 C 2.389447 -1.322696 0.885752 -0.003699 -0.004154 -0.017517 - 7 H 2.390331 -2.955167 2.088280 0.000339 0.015295 0.006179 - 8 H 4.182448 -0.334885 0.742630 -0.000996 -0.000300 -0.000210 - 9 H 0.386324 0.689929 -2.930387 0.021692 -0.081190 -0.009785 - 10 C 0.319359 2.267580 -0.985133 -0.021415 0.030165 0.074752 - 11 H -1.086531 3.594855 -0.310616 0.014138 0.001098 0.020249 - 12 H 2.184271 3.143684 -1.039317 -0.000444 0.001273 -0.004547 + 1 C -2.285151 -1.504863 0.316422 -0.004382 -0.004969 -0.006182 + 2 C 0.255755 -0.194162 0.145758 -0.012538 0.039620 -0.067193 + 3 H -2.894545 -2.134816 -1.527831 0.003606 0.002818 0.011642 + 4 H -3.723277 -0.235243 1.035426 0.006065 -0.006225 -0.002989 + 5 H -2.203193 -3.134234 1.547884 -0.002355 0.006556 -0.004394 + 6 C 2.389445 -1.322681 0.885773 -0.003705 -0.004148 -0.017517 + 7 H 2.390322 -2.955149 2.088277 0.000339 0.015300 0.006177 + 8 H 4.182436 -0.334888 0.742648 -0.001000 -0.000303 -0.000210 + 9 H 0.386310 0.689913 -2.930400 0.021691 -0.081189 -0.009786 + 10 C 0.319359 2.267582 -0.985137 -0.021409 0.030166 0.074748 + 11 H -1.086528 3.594875 -0.310567 0.014133 0.001104 0.020250 + 12 H 2.184269 3.143678 -1.039335 -0.000446 0.001272 -0.004546 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.29543403274189 - neb: sum0,sum0_old= 3.9716334348084255E-002 4.0759521808482316E-002 1 T 1.0000000000000002E-002 + neb: final energy -156.29543149303802 + neb: sum0a,sum0b,sum0,sum0_old= 4.0748365839049894E-002 3.9705651679585036E-002 3.9705651679585036E-002 4.0748365839049894E-002 1 T 1.0000000000000002E-002 + neb: imax,Gmax= 114 6.3639021688124880E-002 neb: Path Energy # 5 - ---------------------------- - neb: 1 -156.37324321641793 - neb: 2 -156.29568576912880 - neb: 3 -156.17356081348856 - neb: 4 -156.29543403274189 - neb: 5 -156.37324274043999 + neb: ---------------------------- + neb: 1 -156.37324303475660 + neb: 2 -156.29568824536119 + neb: 3 -156.17356012092489 + neb: 4 -156.29543149303802 + neb: 5 -156.37324255931964 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: + neb: * * + neb: + neb: + neb: + neb: + neb: + neb: + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.300E+01 0.500E+01 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321641793 +energy= -156.373243 C -1.300280 -0.634751 0.116911 C 0.005174 0.129343 0.001902 H -1.454897 -1.265552 -0.768832 @@ -10801,49 +16765,49 @@ C 0.058497 1.462640 0.021371 H -0.837380 2.067801 0.121336 H 0.999949 1.996997 -0.061952 12 - energy= -156.29568576912880 -C -1.269569 -0.689256 0.134601 -C 0.046417 0.055259 0.029481 -H -1.480895 -1.219628 -0.782821 -H -2.091336 -0.013149 0.328169 -H -1.241008 -1.422085 0.933038 -C 1.251029 -0.722235 0.059888 -H 1.318936 -1.456245 0.853614 -H 2.171012 -0.140348 -0.008140 -H 0.851604 -0.788161 -1.201074 -C 0.095380 1.376954 -0.158604 -H -0.749628 2.013123 0.023688 -H 1.053183 1.883922 -0.228287 +energy= -156.295688 +C -1.269564 -0.689259 0.134589 +C 0.046408 0.055272 0.029449 +H -1.480896 -1.219634 -0.782820 +H -2.091330 -0.013153 0.328167 +H -1.241004 -1.422082 0.933042 +C 1.251017 -0.722242 0.059856 +H 1.318939 -1.456228 0.853654 +H 2.171013 -0.140352 -0.008142 +H 0.851596 -0.788153 -1.201065 +C 0.095387 1.376955 -0.158582 +H -0.749617 2.013111 0.023685 +H 1.053178 1.883917 -0.228283 12 - energy= -156.17356081348856 -C -1.239736 -0.743134 0.150539 -C 0.092425 -0.025458 0.044612 -H -1.506963 -1.175004 -0.795598 -H -2.030655 -0.068477 0.438153 -H -1.203106 -1.540333 0.876264 -C 1.260410 -0.712755 0.266899 -H 1.291987 -1.511045 0.980882 -H 2.192747 -0.158812 0.192584 -H 0.524960 -0.212398 -1.373100 -C 0.131692 1.292426 -0.339003 -H -0.663438 1.958852 -0.069491 -H 1.104807 1.774291 -0.389189 +energy= -156.173560 +C -1.239736 -0.743135 0.150535 +C 0.092416 -0.025462 0.044600 +H -1.506959 -1.175004 -0.795600 +H -2.030650 -0.068476 0.438153 +H -1.203102 -1.540329 0.876264 +C 1.260410 -0.712755 0.266893 +H 1.291980 -1.511028 0.980889 +H 2.192739 -0.158809 0.192583 +H 0.524956 -0.212397 -1.373099 +C 0.131698 1.292425 -0.338996 +H -0.663429 1.958839 -0.069482 +H 1.104804 1.774281 -0.389187 12 - energy= -156.29543403274189 -C -1.209256 -0.796340 0.167450 -C 0.135329 -0.102729 0.077148 -H -1.531721 -1.129697 -0.808490 -H -1.970278 -0.124484 0.547918 -H -1.165882 -1.658564 0.819111 -C 1.264440 -0.699941 0.468719 -H 1.264908 -1.563807 1.105070 -H 2.213255 -0.177213 0.392983 -H 0.204434 0.365095 -1.550694 -C 0.168997 1.199951 -0.521310 -H -0.574967 1.902315 -0.164371 -H 1.155866 1.663565 -0.549982 +energy= -156.295431 +C -1.209249 -0.796339 0.167443 +C 0.135340 -0.102746 0.077132 +H -1.531727 -1.129696 -0.808493 +H -1.970272 -0.124485 0.547923 +H -1.165879 -1.658564 0.819105 +C 1.264440 -0.699932 0.468730 +H 1.264903 -1.563797 1.105068 +H 2.213249 -0.177215 0.392992 +H 0.204426 0.365086 -1.550700 +C 0.168997 1.199952 -0.521312 +H -0.574966 1.902325 -0.164345 +H 1.155865 1.663562 -0.549992 12 - energy= -156.37324274043999 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -10857,14 +16821,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 114 6.3641804378843217E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 5 nbeads = 5 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E-01 trust = 0.100E+00 kbeads = 0.100E-02 @@ -10872,16 +16836,46 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 5 -156.284559 -156.295686 -156.373243 -156.173561 0.63642 0.01107 0.00066 0.01854 940.4 - ok +@neb 5 -156.284559 -156.295688 -156.373243 -156.173560 0.06364 0.01485 0.00088 0.00185 13.1 + + it,converged= 5 F @neb NEB calculation not converged +@neb Try increasing number of steps or...Try increasing the number of beads. +@neb +@neb Final NEB Path Energy +@neb Energy (au) +@neb -0.156E+03 * +@neb +@neb +@neb +@neb +@neb +@neb +@neb +@neb +@neb +@neb +@neb +@neb * * +@neb +@neb +@neb +@neb +@neb +@neb +@neb -0.156E+03 * * +@neb |....................................|....................................| +@neb 0.100E+01 0.300E+01 0.500E+01 +@neb Path - Task times cpu: 65.1s wall: 93.3s + Task times cpu: 11.8s wall: 11.8s NWChem Input Module @@ -10899,23 +16893,26 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations - EXISTING NEB CHAIN? RESTARTING - RESIZING NEB CHAIN + neb: EXISTING NEB CHAIN? RESTARTING + neb: RESIZING NEB CHAIN - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.000180 - rms cartesian step threshold (xrms) = 0.000120 +neb: maximum gradient threshold (gmax) = 0.000450 +neb: rms gradient threshold (grms) = 0.000300 +neb: maximum cartesian step threshold (xmax) = 0.000180 +neb: rms cartesian step threshold (xrms) = 0.000120 - step size (stepsize) = 0.100000 - fixed trust radius (trust) = 0.100000 - maximum number of steps (maxiter) = 10 - number of images in path (nbeads) = 10 - number of histories (nhist) = 10 - number of atoms = 12 - NEB spring constant in a.u. (kbeads) = 0.100000 - NEB algorithm (algorithm) = 0 (Fixed Point ) - NEB movecs filename = neb-isobutene.movecs +neb: step size (stepsize) = 0.100000 +neb: fixed trust radius (trust) = 0.100000 +neb: maximum number of steps (maxiter) = 10 +neb: number of images in path (nbeads) = 10 +neb: number of histories (nhist) = 10 +neb: number of atoms = 12 +neb: system type = 0 +neb: NEB spring constant in a.u. (kbeads) = 0.100000 +neb: NEB algorithm (algorithm) = 3 (QN Fixed Point - Damped Verlet) +neb: NEB movecs filename = neb-isobutene.movecs +neb: First Replica = frozen +neb: Last Replica = frozen neb: Calculating Initial Path Energy @@ -10928,6 +16925,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -10944,9 +16951,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -10975,7 +16982,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -10987,306 +16994,561 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 65.2 - Time prior to 1st pass: 65.2 + Time after variat. SCF: 13.6 + Time prior to 1st pass: 13.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.906D+05 #integrals = 8.737D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3732432163 -2.76D+02 3.78D-06 6.97D-09 65.8 - d= 0,ls=0.0,diis 2 -156.3732432143 2.03D-09 2.12D-06 2.25D-08 66.1 - d= 0,ls=0.0,diis 3 -156.3732432174 -3.10D-09 2.51D-07 1.28D-10 66.4 - d= 0,ls=0.0,diis 4 -156.3732432174 -1.64D-11 4.11D-08 7.87D-12 66.7 - d= 0,ls=0.0,diis 5 -156.3732432174 -1.53D-12 1.62D-09 2.95D-15 67.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3732432174 2.27D-13 4.52D-10 8.61D-16 67.3 - d= 0,ls=0.0,diis 7 -156.3732432174 -3.98D-13 6.08D-11 2.35D-18 67.6 + d= 0,ls=0.0,diis 1 -156.3732430348 -2.76D+02 3.77D-06 6.96D-09 13.7 + d= 0,ls=0.0,diis 2 -156.3732430328 2.03D-09 2.12D-06 2.25D-08 13.7 - Total DFT energy = -156.373243217395 - One electron energy = -444.503438924370 - Coulomb energy = 193.516841466010 - Exchange-Corr. energy = -24.588177068661 + Total DFT energy = -156.373243032793 + One electron energy = -444.503279353916 + Coulomb energy = 193.516676189691 + Exchange-Corr. energy = -24.588171178195 Nuclear repulsion energy = 119.201531309626 - Numeric. integr. density = 31.999996997954 + Numeric. integr. density = 31.999996997848 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013013D+01 + MO Center= 5.2D-03, 1.3D-01, 1.9D-03, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985518 2 C s 11 0.109937 2 C s + 15 -0.094795 2 C s 45 0.033128 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011318D+01 + MO Center= -2.7D-02, -6.8D-01, -1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697644 1 C s 25 -0.697648 6 C s + 2 0.081151 1 C s 26 -0.081151 6 C s + 6 -0.072216 1 C s 30 0.072216 6 C s + 16 -0.025819 2 C px + + Vector 3 Occ=2.000000D+00 E=-1.011268D+01 + MO Center= -2.7D-02, -6.8D-01, -1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696814 1 C s 25 0.696810 6 C s + 2 0.077930 1 C s 26 0.077930 6 C s + 6 -0.061184 1 C s 30 -0.061184 6 C s + 10 0.028158 2 C s + Vector 4 Occ=2.000000D+00 E=-1.010166D+01 MO Center= 5.8D-02, 1.5D+00, 2.1D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985097 10 C s + 40 0.985098 10 C s 41 0.106434 10 C s + 45 -0.080914 10 C s 15 0.025170 2 C s - Vector 5 Occ=2.000000D+00 E=-8.026552D-01 + Vector 5 Occ=2.000000D+00 E=-8.026558D-01 MO Center= 2.4D-03, 6.0D-02, 8.8D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333156 2 C s 6 0.239392 1 C s - 30 0.239392 6 C s 45 0.199233 10 C s - 11 0.171771 2 C s 10 -0.162039 2 C s + 15 0.333158 2 C s 6 0.239390 1 C s + 30 0.239390 6 C s 45 0.199234 10 C s + 11 0.171772 2 C s 10 -0.162040 2 C s + 41 0.113933 10 C s 40 -0.103200 10 C s + 1 -0.099507 1 C s 25 -0.099507 6 C s - Vector 6 Occ=2.000000D+00 E=-6.902402D-01 + Vector 6 Occ=2.000000D+00 E=-6.902399D-01 MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.461690 1 C s 30 -0.461690 6 C s + 6 0.461689 1 C s 30 -0.461689 6 C s 1 -0.151367 1 C s 25 0.151367 6 C s + 2 0.143106 1 C s 26 -0.143106 6 C s + 12 -0.142106 2 C px 21 0.093284 4 H s + 36 -0.093284 8 H s 19 0.084704 3 H s - Vector 7 Occ=2.000000D+00 E=-6.783677D-01 + Vector 7 Occ=2.000000D+00 E=-6.783680D-01 MO Center= 1.5D-02, 3.8D-01, 5.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.416777 10 C s 6 -0.292842 1 C s - 30 -0.292842 6 C s 13 0.195957 2 C py - 41 0.172647 10 C s 40 -0.163779 10 C s + 45 0.416776 10 C s 6 -0.292842 1 C s + 30 -0.292843 6 C s 13 0.195958 2 C py + 41 0.172646 10 C s 40 -0.163779 10 C s + 1 0.095774 1 C s 25 0.095774 6 C s + 49 0.094884 11 H s 51 0.094884 12 H s - Vector 8 Occ=2.000000D+00 E=-5.206228D-01 + Vector 8 Occ=2.000000D+00 E=-5.206231D-01 MO Center= 1.9D-02, 4.8D-01, 7.0D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464192 2 C s 45 -0.283502 10 C s - 43 -0.213976 10 C py 6 -0.185794 1 C s - 30 -0.185794 6 C s + 15 0.464191 2 C s 45 -0.283502 10 C s + 43 -0.213977 10 C py 6 -0.185795 1 C s + 30 -0.185795 6 C s 3 0.146489 1 C px + 27 -0.140529 6 C px 11 0.138914 2 C s + 10 -0.134609 2 C s 49 -0.126491 11 H s - Vector 9 Occ=2.000000D+00 E=-4.517955D-01 + Vector 9 Occ=2.000000D+00 E=-4.517958D-01 MO Center= 1.8D-02, 4.6D-01, 6.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.273640 10 C px 12 0.209001 2 C px - 28 0.176579 6 C py 46 0.176862 10 C px - 4 -0.172365 1 C py 16 0.151821 2 C px + 42 0.273642 10 C px 12 0.209000 2 C px + 28 0.176577 6 C py 46 0.176864 10 C px + 4 -0.172363 1 C py 16 0.151821 2 C px + 49 -0.143828 11 H s 51 0.143828 12 H s + 32 0.115826 6 C py 50 -0.116368 11 H s - Vector 10 Occ=2.000000D+00 E=-4.432458D-01 + Vector 10 Occ=2.000000D+00 E=-4.432462D-01 MO Center= 5.3D-03, 1.3D-01, 2.0D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.235281 2 C py 43 -0.218629 10 C py - 27 0.202522 6 C px 3 -0.194038 1 C px - 17 0.155646 2 C py 21 0.150686 4 H s - 36 0.150686 8 H s + 13 0.235283 2 C py 43 -0.218629 10 C py + 27 0.202522 6 C px 3 -0.194039 1 C px + 17 0.155647 2 C py 21 0.150686 4 H s + 36 0.150686 8 H s 31 0.141752 6 C px + 7 -0.135131 1 C px 47 -0.127276 10 C py - Vector 11 Occ=2.000000D+00 E=-4.295957D-01 + Vector 11 Occ=2.000000D+00 E=-4.295949D-01 MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.250872 1 C pz 29 0.250869 6 C pz - 9 0.185103 1 C pz 33 0.185100 6 C pz - 14 0.159014 2 C pz + 5 0.250872 1 C pz 29 0.250868 6 C pz + 9 0.185103 1 C pz 33 0.185101 6 C pz + 14 0.159016 2 C pz 19 -0.137181 3 H s + 23 0.137084 5 H s 34 0.137141 7 H s + 38 -0.137124 9 H s 20 -0.126641 3 H s - Vector 12 Occ=2.000000D+00 E=-3.842903D-01 + Vector 12 Occ=2.000000D+00 E=-3.842893D-01 MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.278985 1 C pz 29 -0.278979 6 C pz - 9 0.223250 1 C pz 33 -0.223246 6 C pz - 19 -0.161640 3 H s 23 0.161464 5 H s + 9 0.223252 1 C pz 33 -0.223247 6 C pz + 19 -0.161640 3 H s 23 0.161463 5 H s 34 -0.161585 7 H s 38 0.161519 9 H s + 20 -0.146941 3 H s 24 0.146764 5 H s - Vector 13 Occ=2.000000D+00 E=-3.691812D-01 + Vector 13 Occ=2.000000D+00 E=-3.691813D-01 MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.202273 1 C py 42 0.199672 10 C px - 28 -0.190533 6 C py 21 0.174327 4 H s - 36 -0.174327 8 H s 22 0.164857 4 H s - 37 -0.164857 8 H s 27 -0.160166 6 C px - 8 0.158920 1 C py + 4 0.202274 1 C py 42 0.199671 10 C px + 28 -0.190534 6 C py 21 0.174327 4 H s + 36 -0.174327 8 H s 22 0.164859 4 H s + 37 -0.164859 8 H s 27 -0.160166 6 C px + 8 0.158920 1 C py 32 -0.149636 6 C py - Vector 14 Occ=2.000000D+00 E=-3.646667D-01 + Vector 14 Occ=2.000000D+00 E=-3.646666D-01 MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.275639 2 C py 43 -0.247626 10 C py - 28 -0.233000 6 C py 4 -0.231139 1 C py - 8 -0.188483 1 C py 32 -0.188889 6 C py - 17 0.173355 2 C py + 13 0.275637 2 C py 43 -0.247624 10 C py + 28 -0.233001 6 C py 4 -0.231140 1 C py + 8 -0.188484 1 C py 32 -0.188890 6 C py + 17 0.173354 2 C py 47 -0.136403 10 C py + 20 0.109168 3 H s 24 0.109382 5 H s - Vector 15 Occ=2.000000D+00 E=-3.344744D-01 + Vector 15 Occ=2.000000D+00 E=-3.344749D-01 MO Center= 1.1D-02, 2.7D-01, 4.0D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.293033 2 C px 3 -0.242682 1 C px - 27 -0.235254 6 C px 16 0.202515 2 C px - 7 -0.192689 1 C px 31 -0.187369 6 C px - 42 -0.185381 10 C px 46 -0.157728 10 C px + 12 0.293034 2 C px 3 -0.242682 1 C px + 27 -0.235254 6 C px 16 0.202517 2 C px + 7 -0.192687 1 C px 31 -0.187367 6 C px + 42 -0.185381 10 C px 46 -0.157729 10 C px 50 0.153436 11 H s 52 -0.153436 12 H s - Vector 16 Occ=2.000000D+00 E=-2.417088D-01 + Vector 16 Occ=2.000000D+00 E=-2.417096D-01 MO Center= 2.5D-02, 6.3D-01, 9.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.377689 10 C pz 44 0.348775 10 C pz + 48 0.377688 10 C pz 44 0.348775 10 C pz 18 0.311063 2 C pz 14 0.308992 2 C pz + 20 0.125166 3 H s 24 -0.125107 5 H s + 35 -0.125142 7 H s 39 0.125131 9 H s + 5 -0.083230 1 C pz 29 -0.083230 6 C pz - Vector 17 Occ=0.000000D+00 E= 3.568434D-02 + Vector 17 Occ=0.000000D+00 E= 3.568377D-02 MO Center= 2.2D-02, 5.6D-01, 8.2D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.639310 10 C pz 18 0.616699 2 C pz - 14 0.374323 2 C pz 44 -0.343146 10 C pz - 20 0.260005 3 H s 24 -0.259720 5 H s - 35 -0.259911 7 H s 39 0.259814 9 H s + 48 -0.639311 10 C pz 18 0.616701 2 C pz + 14 0.374324 2 C pz 44 -0.343146 10 C pz + 20 0.260001 3 H s 24 -0.259716 5 H s + 35 -0.259907 7 H s 39 0.259810 9 H s + 9 0.104684 1 C pz 33 0.104673 6 C pz - Vector 18 Occ=0.000000D+00 E= 1.199232D-01 + Vector 18 Occ=0.000000D+00 E= 1.199243D-01 MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.236248 1 C s 30 1.236248 6 C s - 22 -0.695971 4 H s 37 -0.695971 8 H s - 45 0.662230 10 C s 20 -0.620472 3 H s - 24 -0.620665 5 H s 35 -0.620538 7 H s - 39 -0.620599 9 H s 50 -0.526109 11 H s + 6 1.236238 1 C s 30 1.236238 6 C s + 22 -0.695988 4 H s 37 -0.695988 8 H s + 45 0.662250 10 C s 20 -0.620456 3 H s + 24 -0.620650 5 H s 35 -0.620522 7 H s + 39 -0.620584 9 H s 50 -0.526122 11 H s - Vector 19 Occ=0.000000D+00 E= 1.580406D-01 + Vector 19 Occ=0.000000D+00 E= 1.580414D-01 MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.780346 4 H s 37 -0.780346 8 H s - 8 0.757932 1 C py 32 0.733643 6 C py - 20 0.660931 3 H s 24 0.660607 5 H s - 35 0.661368 7 H s 39 0.660170 9 H s + 22 -0.780321 4 H s 37 -0.780322 8 H s + 8 0.757933 1 C py 32 0.733646 6 C py + 20 0.660945 3 H s 24 0.660621 5 H s + 35 0.661382 7 H s 39 0.660184 9 H s 47 0.471390 10 C py 50 -0.453281 11 H s - Vector 20 Occ=0.000000D+00 E= 1.658944D-01 + Vector 20 Occ=0.000000D+00 E= 1.658940D-01 MO Center= 2.7D-02, 6.7D-01, 9.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.956576 11 H s 52 -0.956576 12 H s - 46 0.824785 10 C px 31 0.559392 6 C px - 7 0.545516 1 C px 6 0.536494 1 C s - 30 -0.536495 6 C s 22 0.515854 4 H s - 37 -0.515853 8 H s 16 0.399230 2 C px + 50 0.956587 11 H s 52 -0.956587 12 H s + 46 0.824799 10 C px 31 0.559402 6 C px + 7 0.545527 1 C px 6 0.536437 1 C s + 30 -0.536438 6 C s 22 0.515878 4 H s + 37 -0.515876 8 H s 16 0.399221 2 C px - Vector 21 Occ=0.000000D+00 E= 1.829020D-01 + Vector 21 Occ=0.000000D+00 E= 1.829025D-01 MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.639426 1 C s 30 -1.639424 6 C s - 22 -0.812042 4 H s 37 0.812041 8 H s - 20 -0.757995 3 H s 24 -0.756754 5 H s - 35 0.757329 7 H s 39 0.757420 9 H s - 7 -0.330831 1 C px 31 -0.317385 6 C px + 6 1.639452 1 C s 30 -1.639450 6 C s + 22 -0.812041 4 H s 37 0.812040 8 H s + 20 -0.758000 3 H s 24 -0.756758 5 H s + 35 0.757333 7 H s 39 0.757424 9 H s + 7 -0.330814 1 C px 31 -0.317369 6 C px - Vector 22 Occ=0.000000D+00 E= 1.944976D-01 + Vector 22 Occ=0.000000D+00 E= 1.944971D-01 MO Center= 5.2D-02, 1.3D+00, 1.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.849397 10 C s 50 -1.092210 11 H s - 52 -1.092199 12 H s 6 -0.819540 1 C s - 30 -0.819544 6 C s 22 0.719054 4 H s - 37 0.719058 8 H s 17 -0.467921 2 C py - 47 0.363501 10 C py 8 -0.242852 1 C py + 45 1.849395 10 C s 50 -1.092204 11 H s + 52 -1.092193 12 H s 6 -0.819540 1 C s + 30 -0.819544 6 C s 22 0.719063 4 H s + 37 0.719068 8 H s 17 -0.467925 2 C py + 47 0.363493 10 C py 8 -0.242857 1 C py - Vector 23 Occ=0.000000D+00 E= 1.976049D-01 + Vector 23 Occ=0.000000D+00 E= 1.976061D-01 MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.977962 1 C pz 33 0.977911 6 C pz + 9 0.977963 1 C pz 33 0.977911 6 C pz 20 0.937384 3 H s 24 -0.937998 5 H s - 35 -0.937672 7 H s 39 0.937743 9 H s - 18 -0.572111 2 C pz 5 0.280203 1 C pz - 29 0.280179 6 C pz 48 0.239499 10 C pz + 35 -0.937672 7 H s 39 0.937744 9 H s + 18 -0.572108 2 C pz 5 0.280203 1 C pz + 29 0.280179 6 C pz 48 0.239496 10 C pz - Vector 24 Occ=0.000000D+00 E= 2.036237D-01 + Vector 24 Occ=0.000000D+00 E= 2.036257D-01 MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.991585 3 H s 24 -0.992546 5 H s - 35 0.991875 7 H s 39 -0.992246 9 H s - 9 0.940373 1 C pz 33 -0.940375 6 C pz + 20 0.991584 3 H s 24 -0.992546 5 H s + 35 0.991874 7 H s 39 -0.992245 9 H s + 9 0.940373 1 C pz 33 -0.940374 6 C pz 5 0.243729 1 C pz 29 -0.243726 6 C pz + 7 0.092617 1 C px 31 -0.092764 6 C px - Vector 25 Occ=0.000000D+00 E= 2.354605D-01 + Vector 25 Occ=0.000000D+00 E= 2.354608D-01 MO Center= 8.4D-03, 2.1D-01, 3.3D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.052050 4 H s 37 -1.052050 8 H s - 8 -0.881440 1 C py 32 0.858598 6 C py + 22 1.052038 4 H s 37 -1.052038 8 H s + 8 -0.881442 1 C py 32 0.858600 6 C py 50 -0.748882 11 H s 52 0.748883 12 H s - 46 -0.634504 10 C px 20 -0.491806 3 H s - 24 -0.491218 5 H s 35 0.492258 7 H s + 46 -0.634505 10 C px 20 -0.491819 3 H s + 24 -0.491231 5 H s 35 0.492271 7 H s - Vector 26 Occ=0.000000D+00 E= 2.484713D-01 + Vector 26 Occ=0.000000D+00 E= 2.484715D-01 MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.837244 2 C s 6 -1.078624 1 C s - 30 -1.078624 6 C s 7 -1.022470 1 C px - 31 0.989256 6 C px 17 -0.709716 2 C py - 45 -0.702431 10 C s 32 -0.453607 6 C py - 8 -0.376060 1 C py 47 0.363865 10 C py + 15 2.837253 2 C s 6 -1.078623 1 C s + 30 -1.078623 6 C s 7 -1.022468 1 C px + 31 0.989253 6 C px 17 -0.709703 2 C py + 45 -0.702439 10 C s 32 -0.453606 6 C py + 8 -0.376059 1 C py 47 0.363878 10 C py - Vector 27 Occ=0.000000D+00 E= 3.447343D-01 + Vector 27 Occ=0.000000D+00 E= 3.447342D-01 MO Center= 9.0D-03, 2.2D-01, 3.3D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.336450 2 C px 46 -1.471682 10 C px - 6 1.121770 1 C s 30 -1.121770 6 C s - 50 -1.105533 11 H s 52 1.105533 12 H s - 32 -0.997830 6 C py 7 0.981951 1 C px - 8 0.925110 1 C py 31 0.905054 6 C px + 16 2.336445 2 C px 46 -1.471679 10 C px + 6 1.121766 1 C s 30 -1.121766 6 C s + 50 -1.105530 11 H s 52 1.105530 12 H s + 32 -0.997830 6 C py 7 0.981949 1 C px + 8 0.925110 1 C py 31 0.905052 6 C px - Vector 28 Occ=0.000000D+00 E= 4.363893D-01 + Vector 28 Occ=0.000000D+00 E= 4.363895D-01 MO Center= 4.7D-02, 1.2D+00, 1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.065903 2 C py 47 2.878332 10 C py - 45 -2.848945 10 C s 15 2.338572 2 C s - 31 -0.876421 6 C px 7 0.842947 1 C px - 22 0.642759 4 H s 37 0.642759 8 H s - 8 -0.451511 1 C py 50 -0.432784 11 H s + 17 3.065893 2 C py 47 2.878326 10 C py + 45 -2.848934 10 C s 15 2.338563 2 C s + 31 -0.876420 6 C px 7 0.842946 1 C px + 22 0.642761 4 H s 37 0.642761 8 H s + 8 -0.451510 1 C py 50 -0.432784 11 H s - Vector 29 Occ=0.000000D+00 E= 6.484032D-01 + Vector 29 Occ=0.000000D+00 E= 6.484033D-01 MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.561276 6 C px 7 0.528100 1 C px - 27 0.458378 6 C px 3 -0.435851 1 C px - 8 -0.435498 1 C py 32 -0.393517 6 C py - 21 0.361271 4 H s 36 0.361271 8 H s - 43 -0.347769 10 C py 4 0.298672 1 C py + 31 -0.561264 6 C px 7 0.528087 1 C px + 27 0.458369 6 C px 3 -0.435843 1 C px + 8 -0.435499 1 C py 32 -0.393518 6 C py + 21 0.361273 4 H s 36 0.361273 8 H s + 43 -0.347779 10 C py 4 0.298674 1 C py + + Vector 30 Occ=0.000000D+00 E= 6.927543D-01 + MO Center= -3.6D-03, -8.9D-02, -1.3D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.788316 10 C px 32 -0.782741 6 C py + 8 0.746892 1 C py 16 0.508713 2 C px + 7 0.495974 1 C px 28 0.462866 6 C py + 4 -0.436950 1 C py 31 0.434821 6 C px + 42 0.380532 10 C px 3 -0.354400 1 C px + + Vector 31 Occ=0.000000D+00 E= 7.018736D-01 + MO Center= 1.4D-02, 3.5D-01, 5.0D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 -0.624458 10 C pz 9 0.589224 1 C pz + 33 0.589133 6 C pz 48 0.568800 10 C pz + 14 -0.562265 2 C pz 5 -0.312309 1 C pz + 29 -0.312262 6 C pz 19 0.236846 3 H s + 23 -0.236266 5 H s 34 -0.236850 7 H s + + Vector 32 Occ=0.000000D+00 E= 7.101773D-01 + MO Center= -9.3D-03, -2.3D-01, -3.3D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.095215 2 C py 7 0.928020 1 C px + 31 -0.898552 6 C px 15 -0.722372 2 C s + 3 -0.535589 1 C px 45 -0.520731 10 C s + 43 0.516172 10 C py 27 0.506296 6 C px + 32 0.403005 6 C py 28 -0.385939 6 C py + + Vector 33 Occ=0.000000D+00 E= 7.681729D-01 + MO Center= -2.0D-02, -5.1D-01, -7.3D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.039810 1 C pz 33 -1.039853 6 C pz + 5 -0.606801 1 C pz 29 0.606833 6 C pz + 19 0.321157 3 H s 23 -0.320796 5 H s + 34 0.321004 7 H s 38 -0.320948 9 H s + 7 0.103324 1 C px 31 -0.102853 6 C px + + Vector 34 Occ=0.000000D+00 E= 8.129249D-01 + MO Center= 3.2D-02, 7.9D-01, 1.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.982743 10 C pz 44 -0.854763 10 C pz + 18 -0.587738 2 C pz 14 0.492797 2 C pz + 19 -0.242753 3 H s 23 0.242668 5 H s + 34 0.242667 7 H s 38 -0.242755 9 H s + 9 -0.212174 1 C pz 33 -0.212170 6 C pz + + Vector 35 Occ=0.000000D+00 E= 8.423199D-01 + MO Center= -5.2D-03, -1.3D-01, -1.8D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.333550 2 C px 7 0.852391 1 C px + 31 0.823050 6 C px 12 -0.776344 2 C px + 32 -0.399374 6 C py 21 0.397000 4 H s + 36 -0.397000 8 H s 8 0.334795 1 C py + 3 -0.329705 1 C px 27 -0.321640 6 C px + + Vector 36 Occ=0.000000D+00 E= 8.485938D-01 + MO Center= 6.1D-02, 1.5D+00, 2.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.797423 10 C py 49 -0.649322 11 H s + 51 -0.649322 12 H s 43 -0.569004 10 C py + 45 0.532676 10 C s 13 -0.464587 2 C py + 32 0.386005 6 C py 8 0.383702 1 C py + 28 -0.177660 6 C py 4 -0.172601 1 C py + + Vector 37 Occ=0.000000D+00 E= 9.012702D-01 + MO Center= -8.6D-03, -2.1D-01, -3.0D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.190259 2 C py 45 -1.466167 10 C s + 8 -1.093411 1 C py 32 -1.051168 6 C py + 6 0.795403 1 C s 30 0.795402 6 C s + 22 0.606178 4 H s 37 0.606178 8 H s + 31 -0.591130 6 C px 4 0.505019 1 C py + + Vector 38 Occ=0.000000D+00 E= 9.301860D-01 + MO Center= -9.7D-03, -2.4D-01, -3.7D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.467546 1 C pz 18 -1.462543 2 C pz + 33 1.467671 6 C pz 14 0.661438 2 C pz + 5 -0.607599 1 C pz 29 -0.607625 6 C pz + 20 0.549558 3 H s 24 -0.549940 5 H s + 35 -0.550039 7 H s 39 0.549459 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.717114D-01 + MO Center= -3.1D-02, -7.7D-01, -1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.177360 2 C py 45 -0.770625 10 C s + 19 0.490175 3 H s 23 0.490152 5 H s + 34 0.490168 7 H s 38 0.490160 9 H s + 13 -0.458141 2 C py 47 0.424929 10 C py + 31 -0.410964 6 C px 20 -0.389618 3 H s + + Vector 40 Occ=0.000000D+00 E= 9.940784D-01 + MO Center= 1.5D-03, 3.8D-02, 5.1D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.359271 2 C px 8 1.249325 1 C py + 32 -1.204255 6 C py 22 -0.773058 4 H s + 37 0.773057 8 H s 46 -0.773679 10 C px + 6 0.703507 1 C s 30 -0.703507 6 C s + 50 -0.695447 11 H s 52 0.695447 12 H s + + Vector 41 Occ=0.000000D+00 E= 1.043961D+00 + MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.783076 2 C pz 20 0.646637 3 H s + 24 -0.648535 5 H s 35 -0.646466 7 H s + 39 0.648704 9 H s 19 -0.565886 3 H s + 23 0.566073 5 H s 34 0.565819 7 H s + 38 -0.566140 9 H s 14 -0.447279 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053007D+00 + MO Center= 4.3D-02, 1.1D+00, 1.6D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.863316 10 C px 50 1.315161 11 H s + 52 -1.315162 12 H s 42 -0.929332 10 C px + 8 0.721850 1 C py 32 -0.696296 6 C py + 22 -0.493830 4 H s 37 0.493829 8 H s + 49 -0.399909 11 H s 51 0.399909 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.076840D+00 + MO Center= -5.2D-02, -1.3D+00, -2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.960573 3 H s 24 -0.960131 5 H s + 35 0.960004 7 H s 39 -0.960703 9 H s + 9 0.691789 1 C pz 33 -0.691871 6 C pz + 19 -0.585413 3 H s 23 0.584393 5 H s + 34 -0.584602 7 H s 38 0.585206 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.085550D+00 + MO Center= -6.9D-03, -1.7D-01, -1.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.763790 4 H s 36 -0.763791 8 H s + 46 -0.732915 10 C px 16 -0.678472 2 C px + 22 -0.572592 4 H s 37 0.572592 8 H s + 8 -0.490974 1 C py 32 0.485477 6 C py + 42 0.355312 10 C px 23 -0.291499 5 H s + + Vector 45 Occ=0.000000D+00 E= 1.110005D+00 + MO Center= 1.1D-02, 2.8D-01, 4.2D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.942714 4 H s 37 0.942715 8 H s + 47 0.780217 10 C py 21 -0.764186 4 H s + 36 -0.764186 8 H s 50 -0.622697 11 H s + 52 -0.622697 12 H s 43 -0.490265 10 C py + 45 0.406420 10 C s 27 0.357711 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.143161D+00 + MO Center= -3.6D-02, -9.0D-01, -1.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.987766 6 C px 7 0.979385 1 C px + 22 0.822315 4 H s 37 -0.822315 8 H s + 6 -0.541430 1 C s 30 0.541431 6 C s + 3 -0.503196 1 C px 27 -0.500625 6 C px + 19 -0.479195 3 H s 23 -0.479792 5 H s + + Vector 47 Occ=0.000000D+00 E= 1.167230D+00 + MO Center= 9.7D-03, 2.4D-01, 3.6D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.318680 2 C py 47 1.690457 10 C py + 45 -1.651545 10 C s 13 -0.808346 2 C py + 50 -0.731806 11 H s 52 -0.731806 12 H s + 31 -0.725435 6 C px 7 0.720796 1 C px + 15 0.721879 2 C s 6 0.667140 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423008D+00 + MO Center= 2.0D-02, 5.0D-01, 7.3D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.277960 10 C s 41 -1.249048 10 C s + 11 -0.929906 2 C s 17 -0.934352 2 C py + 15 0.902938 2 C s 50 -0.608784 11 H s + 52 -0.608784 12 H s 2 -0.542056 1 C s + 26 -0.542056 6 C s 6 0.515921 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.516265D+00 + MO Center= 2.9D-02, 7.1D-01, 1.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.006571 2 C px 46 -2.793889 10 C px + 6 1.379612 1 C s 30 -1.379611 6 C s + 32 -0.830177 6 C py 12 -0.823677 2 C px + 8 0.802487 1 C py 50 -0.731863 11 H s + 52 0.731862 12 H s 49 -0.653322 11 H s + + Vector 50 Occ=0.000000D+00 E= 1.743790D+00 + MO Center= 1.8D-02, 4.4D-01, 6.5D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.751903 10 C s 17 -1.994562 2 C py + 6 -1.887498 1 C s 30 -1.887498 6 C s + 15 -1.828932 2 C s 41 -1.315994 10 C s + 47 -1.191372 10 C py 2 0.937513 1 C s + 26 0.937513 6 C s 11 0.728970 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.912793D+00 + MO Center= -1.9D-03, -4.7D-02, -6.2D-04, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.924875 2 C s 6 -2.694633 1 C s + 30 -2.694632 6 C s 45 -2.158628 10 C s + 11 -1.618849 2 C s 2 0.962721 1 C s + 26 0.962721 6 C s 47 0.696682 10 C py + 32 -0.536781 6 C py 8 -0.510957 1 C py + + Vector 52 Occ=0.000000D+00 E= 2.030882D+00 + MO Center= -2.8D-02, -7.0D-01, -1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.052633 1 C s 30 -4.052634 6 C s + 16 2.908291 2 C px 2 -1.489561 1 C s + 26 1.489561 6 C s 46 -1.109890 10 C px + 7 0.729555 1 C px 31 0.693887 6 C px + 32 -0.473402 6 C py 20 -0.466141 3 H s center of mass @@ -11297,7 +17559,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------ 201.196423322045 0.342063825592 19.037135197264 0.342063825592 216.739320386373 -3.315896106285 - 19.037135197264 -3.315896106285 391.522915830328 + 19.037135197264 -3.315896106285 391.522915830327 Multipole analysis of the density --------------------------------- @@ -11306,19 +17568,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.007890 -0.003945 -0.003945 0.000000 - 1 0 1 0 -0.197198 -0.098599 -0.098599 -0.000000 + 1 1 0 0 -0.007891 -0.003945 -0.003945 -0.000000 + 1 0 1 0 -0.197215 -0.098607 -0.098607 -0.000000 1 0 0 1 -0.002914 -0.001457 -0.001457 -0.000000 - 2 2 0 0 -18.856011 -76.172992 -76.172992 133.489973 - 2 1 1 0 -0.006489 0.150941 0.150941 -0.308371 - 2 1 0 1 -0.201907 5.955286 5.955286 -12.112479 - 2 0 2 0 -19.092299 -70.214264 -70.214264 121.336229 - 2 0 1 1 0.034132 -1.021121 -1.021121 2.076375 - 2 0 0 2 -20.874039 -16.642309 -16.642309 12.410579 + 2 2 0 0 -18.856024 -76.172999 -76.172999 133.489973 + 2 1 1 0 -0.006486 0.150942 0.150942 -0.308371 + 2 1 0 1 -0.201905 5.955287 5.955287 -12.112479 + 2 0 2 0 -19.092251 -70.214240 -70.214240 121.336229 + 2 0 1 1 0.034133 -1.021121 -1.021121 2.076375 + 2 0 0 2 -20.874028 -16.642304 -16.642304 12.410579 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -11339,14 +17662,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.457175 -1.199506 0.220930 -0.000038 0.000049 0.000004 - 2 C 0.009778 0.244424 0.003594 -0.000000 -0.000007 -0.000001 + 1 C -2.457175 -1.199506 0.220930 -0.000038 0.000050 0.000004 + 2 C 0.009778 0.244424 0.003594 -0.000000 -0.000006 -0.000001 3 H -2.749358 -2.391548 -1.452883 0.000013 -0.000015 0.000010 4 H -4.068302 0.082635 0.405727 0.000004 -0.000009 0.000001 - 5 H -2.418913 -2.455680 1.872750 0.000013 -0.000018 -0.000016 - 6 C 2.353812 -1.384911 -0.258694 0.000042 0.000046 -0.000001 + 5 H -2.418913 -2.455680 1.872750 0.000012 -0.000018 -0.000015 + 6 C 2.353812 -1.384911 -0.258694 0.000042 0.000047 -0.000001 7 H 2.547457 -2.645466 1.378826 -0.000015 -0.000015 -0.000011 - 8 H 4.062470 -0.230675 -0.407001 -0.000004 -0.000008 -0.000000 + 8 H 4.062470 -0.230675 -0.407001 -0.000005 -0.000009 -0.000000 9 H 2.217678 -2.584608 -1.946935 -0.000013 -0.000016 0.000014 10 C 0.110544 2.763990 0.040386 -0.000000 0.000001 -0.000001 11 H -1.582420 3.907580 0.229291 -0.000011 -0.000004 0.000001 @@ -11355,12 +17678,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 1 - neb: final energy -156.37324321739513 + neb: final energy -156.37324303279348 neb: running bead 2 NWChem DFT Module @@ -11370,6 +17693,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -11386,9 +17719,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -11417,7 +17750,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -11429,317 +17762,576 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 68.3 - Time prior to 1st pass: 68.3 + Time after variat. SCF: 14.0 + Time prior to 1st pass: 14.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.930D+05 #integrals = 8.783D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3385023855 -2.77D+02 7.56D-03 9.66D-02 69.0 - d= 0,ls=0.0,diis 2 -156.3570540156 -1.86D-02 2.51D-03 7.99D-03 69.3 - d= 0,ls=0.0,diis 3 -156.3573993261 -3.45D-04 1.06D-03 6.24D-03 69.6 - d= 0,ls=0.0,diis 4 -156.3581767657 -7.77D-04 1.08D-04 2.11D-05 69.9 - d= 0,ls=0.0,diis 5 -156.3581794937 -2.73D-06 4.83D-05 7.03D-06 70.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3581802061 -7.12D-07 2.27D-05 1.66D-06 70.5 - d= 0,ls=0.0,diis 7 -156.3581804356 -2.29D-07 7.26D-06 4.54D-08 70.8 + d= 0,ls=0.0,diis 1 -156.3385063203 -2.77D+02 7.56D-03 9.66D-02 14.0 + d= 0,ls=0.0,diis 2 -156.3570552335 -1.85D-02 2.50D-03 7.98D-03 14.1 + d= 0,ls=0.0,diis 3 -156.3574003537 -3.45D-04 1.06D-03 6.24D-03 14.1 + d= 0,ls=0.0,diis 4 -156.3581772053 -7.77D-04 1.08D-04 2.07D-05 14.1 + d= 0,ls=0.0,diis 5 -156.3581799640 -2.76D-06 4.69D-05 6.51D-06 14.2 + d= 0,ls=0.0,diis 6 -156.3581806100 -6.46D-07 2.25D-05 1.66D-06 14.2 + d= 0,ls=0.0,diis 7 -156.3581808379 -2.28D-07 3.84D-06 4.58D-08 14.3 - Total DFT energy = -156.358180435563 - One electron energy = -446.645192832467 - Coulomb energy = 194.599954445581 - Exchange-Corr. energy = -24.609506136075 - Nuclear repulsion energy = 120.296564087397 + Total DFT energy = -156.358180837934 + One electron energy = -446.645406516652 + Coulomb energy = 194.600065302951 + Exchange-Corr. energy = -24.609511525419 + Nuclear repulsion energy = 120.296671901187 - Numeric. integr. density = 32.000018240290 + Numeric. integr. density = 32.000018236568 - Total iterative time = 2.5s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009559D+01 + Vector 1 Occ=2.000000D+00 E=-1.012611D+01 + MO Center= 2.4D-02, 9.6D-02, 1.4D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985205 2 C s 11 0.110332 2 C s + 15 -0.096613 2 C s 45 0.033446 10 C s + 25 -0.030791 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011503D+01 + MO Center= 1.2D+00, -7.3D-01, -4.8D-02, r^2= 6.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.983125 6 C s 26 0.112528 6 C s + 30 -0.095759 6 C s 1 -0.074699 1 C s + 10 0.028747 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011142D+01 + MO Center= -1.3D+00, -6.6D-01, 1.2D-01, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.983188 1 C s 2 0.112159 1 C s + 6 -0.094429 1 C s 25 0.073226 6 C s + 10 0.025562 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009561D+01 MO Center= 7.5D-02, 1.4D+00, -5.9D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985258 10 C s + 40 0.985257 10 C s 41 0.106589 10 C s + 45 -0.081382 10 C s - Vector 5 Occ=2.000000D+00 E=-8.109851D-01 - MO Center= 8.9D-02, -1.4D-02, -1.3D-02, r^2= 1.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.109748D-01 + MO Center= 8.9D-02, -1.3D-02, -1.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333960 2 C s 30 0.260619 6 C s - 6 0.219130 1 C s 45 0.185322 10 C s - 11 0.171042 2 C s 10 -0.163251 2 C s + 15 0.333958 2 C s 30 0.260632 6 C s + 6 0.219070 1 C s 45 0.185364 10 C s + 11 0.171043 2 C s 10 -0.163252 2 C s + 25 -0.108492 6 C s 26 0.106891 6 C s + 41 0.107314 10 C s 40 -0.096973 10 C s - Vector 6 Occ=2.000000D+00 E=-6.940693D-01 + Vector 6 Occ=2.000000D+00 E=-6.940499D-01 MO Center= -2.9D-01, -6.0D-01, 4.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.509514 1 C s 30 -0.415730 6 C s - 1 -0.165987 1 C s 2 0.156548 1 C s - 12 -0.151114 2 C px + 6 0.509426 1 C s 30 -0.415832 6 C s + 1 -0.165963 1 C s 2 0.156521 1 C s + 12 -0.151117 2 C px 25 0.134994 6 C s + 26 -0.126844 6 C s 21 0.101246 4 H s + 19 0.095311 3 H s 23 0.093544 5 H s - Vector 7 Occ=2.000000D+00 E=-6.767409D-01 + Vector 7 Occ=2.000000D+00 E=-6.767420D-01 MO Center= 1.4D-01, 4.4D-01, -1.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.419408 10 C s 30 -0.322666 6 C s - 6 -0.225893 1 C s 13 0.202213 2 C py - 41 0.177098 10 C s 40 -0.168534 10 C s + 45 0.419424 10 C s 30 -0.322531 6 C s + 6 -0.226084 1 C s 13 0.202209 2 C py + 41 0.177099 10 C s 40 -0.168534 10 C s + 25 0.104967 6 C s 26 -0.100924 6 C s + 49 0.100183 11 H s 15 0.098651 2 C s - Vector 8 Occ=2.000000D+00 E=-5.187463D-01 + Vector 8 Occ=2.000000D+00 E=-5.187432D-01 MO Center= 1.2D-01, 3.6D-01, 2.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.467711 2 C s 45 -0.267625 10 C s - 30 -0.221319 6 C s 43 -0.204256 10 C py - 6 -0.181342 1 C s 27 -0.158744 6 C px - 3 0.150917 1 C px + 15 0.467708 2 C s 45 -0.267618 10 C s + 30 -0.221306 6 C s 43 -0.204303 10 C py + 6 -0.181349 1 C s 27 -0.158734 6 C px + 3 0.150878 1 C px 11 0.134889 2 C s + 10 -0.132062 2 C s 51 -0.124096 12 H s - Vector 9 Occ=2.000000D+00 E=-4.538046D-01 - MO Center= 2.6D-01, -1.3D-01, 4.7D-02, r^2= 3.3D+00 + Vector 9 Occ=2.000000D+00 E=-4.537992D-01 + MO Center= 2.6D-01, -1.2D-01, 4.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.202581 10 C px 29 0.188529 6 C pz - 34 0.171524 7 H s 12 -0.164578 2 C px + 42 -0.202664 10 C px 29 0.188489 6 C pz + 34 0.171509 7 H s 12 -0.164592 2 C px + 28 -0.144306 6 C py 4 0.141960 1 C py + 33 0.138790 6 C pz 35 0.133148 7 H s + 46 -0.125718 10 C px 16 -0.123166 2 C px - Vector 10 Occ=2.000000D+00 E=-4.470644D-01 - MO Center= 7.7D-02, 2.3D-01, 5.6D-03, r^2= 3.3D+00 + Vector 10 Occ=2.000000D+00 E=-4.470597D-01 + MO Center= 7.8D-02, 2.3D-01, 5.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.234922 2 C py 43 -0.234852 10 C py - 27 0.198998 6 C px 3 -0.178492 1 C px - 17 0.165257 2 C py 45 -0.150655 10 C s + 13 0.234943 2 C py 43 -0.234857 10 C py + 27 0.199029 6 C px 3 -0.178478 1 C px + 17 0.165263 2 C py 45 -0.150601 10 C s + 36 0.149119 8 H s 21 0.137488 4 H s + 31 0.135573 6 C px 47 -0.129913 10 C py - Vector 11 Occ=2.000000D+00 E=-4.378796D-01 - MO Center= 2.5D-04, -2.3D-01, -2.2D-02, r^2= 3.3D+00 + Vector 11 Occ=2.000000D+00 E=-4.378712D-01 + MO Center= 7.8D-04, -2.3D-01, -2.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.209244 6 C pz 5 0.183587 1 C pz - 42 0.183657 10 C px 33 0.154922 6 C pz - 38 -0.152674 9 H s + 29 0.209346 6 C pz 5 0.183526 1 C pz + 42 0.183640 10 C px 33 0.155005 6 C pz + 38 -0.152702 9 H s 23 0.149430 5 H s + 39 -0.140645 9 H s 9 0.132332 1 C pz + 24 0.129625 5 H s 12 0.127968 2 C px - Vector 12 Occ=2.000000D+00 E=-3.934183D-01 + Vector 12 Occ=2.000000D+00 E=-3.933992D-01 MO Center= -4.8D-01, -8.3D-01, -2.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.309555 1 C pz 9 0.244579 1 C pz - 29 -0.215143 6 C pz 19 -0.204126 3 H s - 20 -0.185823 3 H s 33 -0.180487 6 C pz + 5 0.309590 1 C pz 9 0.244609 1 C pz + 29 -0.215079 6 C pz 19 -0.204139 3 H s + 20 -0.185843 3 H s 33 -0.180443 6 C pz + 23 0.142402 5 H s 34 -0.139717 7 H s + 24 0.126203 5 H s 38 0.120451 9 H s - Vector 13 Occ=2.000000D+00 E=-3.696161D-01 + Vector 13 Occ=2.000000D+00 E=-3.696034D-01 MO Center= -5.9D-01, -1.4D-01, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.264816 1 C py 8 0.211581 1 C py - 21 0.211160 4 H s 22 0.199927 4 H s - 27 -0.172096 6 C px 42 0.167050 10 C px - 3 -0.153181 1 C px + 4 0.264855 1 C py 8 0.211606 1 C py + 21 0.211178 4 H s 22 0.199954 4 H s + 27 -0.172040 6 C px 42 0.167042 10 C px + 3 -0.153164 1 C px 23 -0.134241 5 H s + 24 -0.129843 5 H s 7 -0.127474 1 C px - Vector 14 Occ=2.000000D+00 E=-3.512128D-01 + Vector 14 Occ=2.000000D+00 E=-3.512052D-01 MO Center= 5.1D-01, -3.2D-01, -2.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.238669 6 C py 13 0.234671 2 C py - 43 -0.203158 10 C py 32 -0.197143 6 C py - 37 -0.185598 8 H s 36 -0.176652 8 H s - 3 -0.166754 1 C px + 28 -0.238698 6 C py 13 0.234692 2 C py + 43 -0.203166 10 C py 32 -0.197164 6 C py + 37 -0.185585 8 H s 36 -0.176636 8 H s + 3 -0.166714 1 C px 17 0.147129 2 C py + 4 -0.145798 1 C py 39 0.135194 9 H s - Vector 15 Occ=2.000000D+00 E=-3.340052D-01 - MO Center= 1.6D-01, 3.0D-01, -3.7D-02, r^2= 3.1D+00 + Vector 15 Occ=2.000000D+00 E=-3.339986D-01 + MO Center= 1.6D-01, 3.0D-01, -3.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.271053 2 C px 28 0.207214 6 C py - 42 -0.199689 10 C px 16 0.193628 2 C px - 3 -0.185916 1 C px 27 -0.179043 6 C px - 50 0.179702 11 H s 46 -0.167633 10 C px - 49 0.163888 11 H s 32 0.158598 6 C py + 12 0.271105 2 C px 28 0.207169 6 C py + 42 -0.199637 10 C px 16 0.193671 2 C px + 3 -0.185982 1 C px 27 -0.179091 6 C px + 50 0.179669 11 H s 46 -0.167597 10 C px + 49 0.163854 11 H s 32 0.158563 6 C py - Vector 16 Occ=2.000000D+00 E=-2.360505D-01 + Vector 16 Occ=2.000000D+00 E=-2.360525D-01 MO Center= 6.6D-02, 6.1D-01, -7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.378199 10 C pz 44 0.347808 10 C pz - 18 0.315083 2 C pz 14 0.303683 2 C pz - 39 0.154655 9 H s + 48 0.378216 10 C pz 44 0.347822 10 C pz + 18 0.315060 2 C pz 14 0.303667 2 C pz + 39 0.154642 9 H s 20 0.125426 3 H s + 24 -0.112619 5 H s 29 -0.099002 6 C pz + 38 0.098893 9 H s 35 -0.096179 7 H s - Vector 17 Occ=0.000000D+00 E= 4.019781D-02 + Vector 17 Occ=0.000000D+00 E= 4.020151D-02 MO Center= 6.5D-03, 5.4D-01, -6.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.643596 2 C pz 48 -0.638894 10 C pz - 14 0.381745 2 C pz 44 -0.334362 10 C pz - 20 0.318319 3 H s 39 0.261737 9 H s - 35 -0.241853 7 H s 24 -0.226302 5 H s + 18 0.643622 2 C pz 48 -0.638886 10 C pz + 14 0.381756 2 C pz 44 -0.334356 10 C pz + 20 0.318275 3 H s 39 0.261694 9 H s + 35 -0.241894 7 H s 24 -0.226317 5 H s + 9 0.120023 1 C pz 45 0.088733 10 C s - Vector 18 Occ=0.000000D+00 E= 1.136337D-01 + Vector 18 Occ=0.000000D+00 E= 1.136420D-01 MO Center= 2.7D-01, -6.9D-01, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.305087 6 C s 6 1.079404 1 C s - 39 -0.926357 9 H s 35 -0.655640 7 H s - 20 -0.633968 3 H s 24 -0.607877 5 H s - 45 0.538767 10 C s 37 -0.502898 8 H s - 22 -0.474329 4 H s 52 -0.412386 12 H s + 30 1.305186 6 C s 6 1.079284 1 C s + 39 -0.926290 9 H s 35 -0.655707 7 H s + 20 -0.633861 3 H s 24 -0.607776 5 H s + 45 0.538913 10 C s 37 -0.503059 8 H s + 22 -0.474338 4 H s 52 -0.412525 12 H s - Vector 19 Occ=0.000000D+00 E= 1.473838D-01 + Vector 19 Occ=0.000000D+00 E= 1.473876D-01 MO Center= 3.5D-01, -1.4D-02, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.941634 8 H s 22 0.920302 4 H s - 39 -0.758510 9 H s 32 -0.671688 6 C py - 52 0.586729 12 H s 47 -0.512126 10 C py - 6 -0.506561 1 C s 8 -0.498904 1 C py - 31 -0.488485 6 C px 45 -0.469794 10 C s + 37 0.941707 8 H s 22 0.920000 4 H s + 39 -0.758552 9 H s 32 -0.671791 6 C py + 52 0.586896 12 H s 47 -0.512124 10 C py + 6 -0.506254 1 C s 8 -0.498877 1 C py + 31 -0.488534 6 C px 45 -0.469892 10 C s - Vector 20 Occ=0.000000D+00 E= 1.698394D-01 + Vector 20 Occ=0.000000D+00 E= 1.698425D-01 MO Center= -2.8D-01, 6.9D-01, 1.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.028590 11 H s 52 -0.882147 12 H s - 46 0.831512 10 C px 22 0.749415 4 H s - 7 0.697352 1 C px 24 -0.554818 5 H s - 37 -0.491087 8 H s 31 0.459211 6 C px - 6 0.383975 1 C s 16 0.337379 2 C px + 50 1.028823 11 H s 52 -0.882218 12 H s + 46 0.831672 10 C px 22 0.749562 4 H s + 7 0.697346 1 C px 24 -0.554309 5 H s + 37 -0.491143 8 H s 31 0.459217 6 C px + 6 0.383272 1 C s 16 0.337270 2 C px - Vector 21 Occ=0.000000D+00 E= 1.803182D-01 + Vector 21 Occ=0.000000D+00 E= 1.803298D-01 MO Center= -2.3D-01, -9.6D-01, 4.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.632308 1 C s 24 -1.244068 5 H s - 30 -1.126793 6 C s 39 0.867408 9 H s - 37 0.773516 8 H s 20 -0.759972 3 H s - 33 0.527409 6 C pz 8 -0.516630 1 C py - 22 -0.356812 4 H s 9 0.241570 1 C pz + 6 1.632695 1 C s 24 -1.244317 5 H s + 30 -1.127111 6 C s 39 0.867316 9 H s + 37 0.773409 8 H s 20 -0.759983 3 H s + 33 0.527148 6 C pz 8 -0.516601 1 C py + 22 -0.356808 4 H s 9 0.241664 1 C pz - Vector 22 Occ=0.000000D+00 E= 1.892493D-01 + Vector 22 Occ=0.000000D+00 E= 1.892550D-01 MO Center= 1.9D-01, -7.8D-01, 1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.339322 7 H s 33 -0.992519 6 C pz - 6 0.955458 1 C s 20 -0.821613 3 H s - 22 -0.636721 4 H s 39 -0.606584 9 H s - 45 -0.599849 10 C s 9 -0.578460 1 C pz - 30 -0.554162 6 C s 18 0.435244 2 C pz + 35 1.339452 7 H s 33 -0.992823 6 C pz + 6 0.955308 1 C s 20 -0.821078 3 H s + 22 -0.636896 4 H s 39 -0.607047 9 H s + 45 -0.600033 10 C s 9 -0.578046 1 C pz + 30 -0.553882 6 C s 18 0.435176 2 C pz - Vector 23 Occ=0.000000D+00 E= 1.983273D-01 + Vector 23 Occ=0.000000D+00 E= 1.983238D-01 MO Center= 4.7D-01, 1.0D+00, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.775848 10 C s 30 -1.157682 6 C s - 52 -1.111465 12 H s 50 -1.017169 11 H s - 37 0.787557 8 H s 35 0.612229 7 H s - 6 -0.551752 1 C s 17 -0.468261 2 C py - 22 0.427897 4 H s 47 0.381149 10 C py + 45 1.775717 10 C s 30 -1.157640 6 C s + 52 -1.111423 12 H s 50 -1.017073 11 H s + 37 0.787705 8 H s 35 0.612413 7 H s + 6 -0.551907 1 C s 17 -0.468223 2 C py + 22 0.427798 4 H s 47 0.381127 10 C py - Vector 24 Occ=0.000000D+00 E= 2.087056D-01 + Vector 24 Occ=0.000000D+00 E= 2.087231D-01 MO Center= -7.7D-01, -1.1D+00, -1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.400462 3 H s 9 1.194679 1 C pz - 24 -0.968364 5 H s 35 0.663283 7 H s - 39 -0.610228 9 H s 33 -0.567666 6 C pz - 22 -0.456134 4 H s 15 0.440450 2 C s - 30 -0.424219 6 C s 5 0.309744 1 C pz + 20 1.400893 3 H s 9 1.194953 1 C pz + 24 -0.968434 5 H s 35 0.662626 7 H s + 39 -0.610127 9 H s 33 -0.567307 6 C pz + 22 -0.455914 4 H s 15 0.440538 2 C s + 30 -0.423522 6 C s 5 0.309802 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.367364D-01 + Vector 25 Occ=0.000000D+00 E= 2.367389D-01 MO Center= -9.3D-02, 2.3D-01, 1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.084961 4 H s 37 -0.965735 8 H s - 8 -0.883684 1 C py 50 -0.835328 11 H s - 32 0.807501 6 C py 35 0.740472 7 H s - 52 0.717208 12 H s 46 -0.644353 10 C px - 24 -0.627430 5 H s 30 0.508033 6 C s + 22 1.085167 4 H s 37 -0.965612 8 H s + 8 -0.883765 1 C py 50 -0.835373 11 H s + 32 0.807408 6 C py 35 0.740315 7 H s + 52 0.717111 12 H s 46 -0.644341 10 C px + 24 -0.627526 5 H s 30 0.508022 6 C s - Vector 26 Occ=0.000000D+00 E= 2.588580D-01 + Vector 26 Occ=0.000000D+00 E= 2.588709D-01 MO Center= -1.3D-01, -3.5D-01, 4.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.932545 2 C s 30 -1.106434 6 C s - 6 -1.062098 1 C s 7 -1.060902 1 C px - 31 1.054846 6 C px 45 -0.767722 10 C s - 17 -0.662754 2 C py 8 -0.491755 1 C py - 47 0.383547 10 C py 50 0.363681 11 H s + 15 2.932667 2 C s 30 -1.106545 6 C s + 6 -1.062087 1 C s 7 -1.060843 1 C px + 31 1.054892 6 C px 45 -0.767688 10 C s + 17 -0.662733 2 C py 8 -0.491816 1 C py + 47 0.383661 10 C py 50 0.363415 11 H s - Vector 27 Occ=0.000000D+00 E= 3.483315D-01 + Vector 27 Occ=0.000000D+00 E= 3.483368D-01 MO Center= 2.1D-01, 1.2D-01, -1.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.448767 2 C px 30 -1.468586 6 C s - 46 -1.469588 10 C px 6 1.131479 1 C s - 52 1.100131 12 H s 50 -1.094014 11 H s - 31 1.068242 6 C px 32 -1.038275 6 C py - 7 0.963334 1 C px 8 0.856525 1 C py + 16 2.448801 2 C px 30 -1.468507 6 C s + 46 -1.469567 10 C px 6 1.131581 1 C s + 52 1.100089 12 H s 50 -1.094010 11 H s + 31 1.068157 6 C px 32 -1.038246 6 C py + 7 0.963441 1 C px 8 0.856593 1 C py - Vector 28 Occ=0.000000D+00 E= 4.400860D-01 + Vector 28 Occ=0.000000D+00 E= 4.400873D-01 MO Center= 8.4D-02, 1.1D+00, -4.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.131209 2 C py 47 2.889408 10 C py - 45 -2.871743 10 C s 15 2.267903 2 C s - 31 -0.995201 6 C px 7 0.816911 1 C px - 37 0.695736 8 H s 22 0.644697 4 H s - 30 0.509181 6 C s 8 -0.502129 1 C py + 17 3.131245 2 C py 47 2.889443 10 C py + 45 -2.871774 10 C s 15 2.267888 2 C s + 31 -0.995212 6 C px 7 0.816957 1 C px + 37 0.695705 8 H s 22 0.644697 4 H s + 30 0.509204 6 C s 8 -0.502106 1 C py - Vector 29 Occ=0.000000D+00 E= 6.463516D-01 + Vector 29 Occ=0.000000D+00 E= 6.463664D-01 MO Center= -4.5D-02, -6.4D-01, 3.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.654529 6 C px 7 -0.547103 1 C px - 8 0.479303 1 C py 27 -0.479454 6 C px - 3 0.448063 1 C px 21 -0.369244 4 H s - 15 0.364818 2 C s 36 -0.346312 8 H s - 32 0.304237 6 C py 4 -0.301462 1 C py + 31 0.654484 6 C px 7 -0.546926 1 C px + 8 0.479288 1 C py 27 -0.479430 6 C px + 3 0.447993 1 C px 21 -0.369248 4 H s + 15 0.364787 2 C s 36 -0.346335 8 H s + 32 0.304238 6 C py 4 -0.301475 1 C py + + Vector 30 Occ=0.000000D+00 E= 6.887532D-01 + MO Center= -3.0D-01, -9.8D-02, -7.8D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.675616 10 C px 8 0.660938 1 C py + 32 -0.658068 6 C py 7 0.631359 1 C px + 4 -0.446623 1 C py 28 0.438563 6 C py + 3 -0.432047 1 C px 16 0.389975 2 C px + 42 0.368273 10 C px 17 0.353084 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.108379D-01 + MO Center= -8.3D-02, 3.5D-01, 3.1D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.695242 1 C pz 44 -0.636554 10 C pz + 48 0.603914 10 C pz 14 -0.498832 2 C pz + 31 0.466893 6 C px 33 0.437958 6 C pz + 17 -0.407847 2 C py 5 -0.381077 1 C pz + 19 0.278702 3 H s 15 0.238300 2 C s + + Vector 32 Occ=0.000000D+00 E= 7.192684D-01 + MO Center= 1.3D-01, -2.0D-01, 6.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.947140 2 C py 7 0.855380 1 C px + 31 -0.777857 6 C px 15 -0.606718 2 C s + 43 0.481149 10 C py 28 -0.476733 6 C py + 3 -0.474360 1 C px 27 0.463877 6 C px + 45 -0.463664 10 C s 32 0.444392 6 C py + + Vector 33 Occ=0.000000D+00 E= 7.710135D-01 + MO Center= 1.9D-01, -3.3D-01, 9.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.128625 6 C pz 9 -0.855416 1 C pz + 29 -0.658885 6 C pz 5 0.487272 1 C pz + 17 -0.385702 2 C py 48 0.377953 10 C pz + 44 -0.324807 10 C pz 19 -0.317024 3 H s + 23 0.315224 5 H s 31 0.289460 6 C px + + Vector 34 Occ=0.000000D+00 E= 8.251064D-01 + MO Center= 1.7D-01, 4.1D-01, 5.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.002174 2 C py 45 -0.779854 10 C s + 48 0.728953 10 C pz 44 -0.701605 10 C pz + 8 -0.580091 1 C py 33 -0.571953 6 C pz + 31 -0.484445 6 C px 30 0.425609 6 C s + 32 -0.387062 6 C py 14 0.333365 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.376159D-01 + MO Center= 5.1D-01, 7.3D-02, 5.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.828214 2 C px 17 0.768025 2 C py + 45 -0.715083 10 C s 12 -0.606895 2 C px + 7 0.597465 1 C px 32 -0.571894 6 C py + 6 0.472637 1 C s 36 -0.432901 8 H s + 43 0.413777 10 C py 18 0.400014 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.569512D-01 + MO Center= 1.5D-01, 9.7D-01, 5.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.685762 10 C py 16 0.652289 2 C px + 51 -0.641599 12 H s 7 0.552584 1 C px + 13 -0.459519 2 C py 49 -0.432512 11 H s + 43 -0.426471 10 C py 17 0.416894 2 C py + 12 -0.408625 2 C px 8 0.312213 1 C py + + Vector 37 Occ=0.000000D+00 E= 8.709954D-01 + MO Center= -4.7D-01, 2.0D-01, 7.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.353318 2 C py 18 0.862536 2 C pz + 31 -0.823549 6 C px 8 -0.694630 1 C py + 9 -0.673506 1 C pz 16 -0.666923 2 C px + 30 0.642849 6 C s 45 -0.611202 10 C s + 14 -0.526991 2 C pz 49 -0.456400 11 H s + + Vector 38 Occ=0.000000D+00 E= 9.268684D-01 + MO Center= -1.1D-01, -3.1D-01, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.325805 6 C pz 9 1.222686 1 C pz + 18 -1.140336 2 C pz 17 0.904782 2 C py + 8 -0.727553 1 C py 24 -0.654685 5 H s + 45 -0.642123 10 C s 39 0.592951 9 H s + 29 -0.577968 6 C pz 35 -0.578665 7 H s + + Vector 39 Occ=0.000000D+00 E= 9.880897D-01 + MO Center= 9.8D-03, -8.2D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.274586 2 C py 45 -0.903607 10 C s + 8 -0.741275 1 C py 35 -0.715494 7 H s + 38 0.605570 9 H s 32 -0.537759 6 C py + 7 0.531102 1 C px 24 -0.509477 5 H s + 37 0.496942 8 H s 22 0.473319 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.919020D-01 + MO Center= 2.9D-01, -1.4D-02, -6.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.382836 2 C px 32 -1.250180 6 C py + 8 1.112007 1 C py 37 0.911467 8 H s + 46 -0.842511 10 C px 52 0.775456 12 H s + 30 -0.717205 6 C s 6 0.713121 1 C s + 22 -0.656699 4 H s 50 -0.606199 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.037072D+00 + MO Center= 1.5D-01, -8.4D-01, -8.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.807289 9 H s 35 -0.631862 7 H s + 20 0.619800 3 H s 18 0.611833 2 C pz + 38 -0.578737 9 H s 34 0.550219 7 H s + 23 0.479545 5 H s 19 -0.441604 3 H s + 8 0.432578 1 C py 29 -0.414640 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.057966D+00 + MO Center= 1.7D-01, 1.0D+00, -4.6D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.819533 10 C px 52 -1.329197 12 H s + 50 1.277617 11 H s 42 -0.900237 10 C px + 8 0.639245 1 C py 32 -0.638251 6 C py + 37 0.631340 8 H s 24 0.525097 5 H s + 35 -0.527078 7 H s 16 -0.455953 2 C px + + Vector 43 Occ=0.000000D+00 E= 1.079494D+00 + MO Center= -4.5D-01, -1.0D+00, -3.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.122810 3 H s 39 -0.914582 9 H s + 24 -0.868739 5 H s 19 -0.758956 3 H s + 9 0.642965 1 C pz 33 -0.620997 6 C pz + 38 0.555286 9 H s 5 -0.525802 1 C pz + 35 0.523613 7 H s 17 -0.512138 2 C py + + Vector 44 Occ=0.000000D+00 E= 1.086107D+00 + MO Center= -5.2D-01, -4.6D-01, 2.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.806300 4 H s 46 -0.722370 10 C px + 22 -0.638446 4 H s 24 0.597394 5 H s + 23 -0.555625 5 H s 34 0.520455 7 H s + 36 -0.496012 8 H s 16 -0.472795 2 C px + 32 0.439412 6 C py 35 -0.407437 7 H s + + Vector 45 Occ=0.000000D+00 E= 1.122017D+00 + MO Center= -3.1D-01, 1.0D-01, 3.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.073266 4 H s 21 -0.739611 4 H s + 47 0.736346 10 C py 50 -0.690337 11 H s + 36 -0.658402 8 H s 7 0.611475 1 C px + 37 0.575348 8 H s 52 -0.506377 12 H s + 3 -0.481103 1 C px 43 -0.474324 10 C py + + Vector 46 Occ=0.000000D+00 E= 1.138849D+00 + MO Center= 6.4D-01, -2.8D-01, 9.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.392654 2 C py 31 -1.302203 6 C px + 37 1.035382 8 H s 47 0.980305 10 C py + 35 0.713113 7 H s 45 -0.576610 10 C s + 34 -0.558773 7 H s 52 -0.561149 12 H s + 6 0.532707 1 C s 22 -0.510509 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.177808D+00 + MO Center= -6.1D-02, -1.3D-01, -5.1D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.034280 2 C py 45 -1.580611 10 C s + 47 1.398726 10 C py 30 1.073897 6 C s + 7 0.995017 1 C px 13 -0.735368 2 C py + 50 -0.581579 11 H s 15 0.568207 2 C s + 52 -0.539345 12 H s 23 -0.482064 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431771D+00 + MO Center= 1.4D-02, 5.3D-01, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.392451 10 C s 41 -1.278642 10 C s + 17 -1.028346 2 C py 11 -0.930874 2 C s + 15 0.905703 2 C s 50 -0.665283 11 H s + 52 -0.598799 12 H s 6 0.572925 1 C s + 2 -0.551722 1 C s 26 -0.493092 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.508987D+00 + MO Center= -9.7D-03, 7.2D-01, -6.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.181533 2 C px 46 -2.796077 10 C px + 30 -1.746239 6 C s 6 1.415559 1 C s + 12 -0.824187 2 C px 32 -0.825247 6 C py + 8 0.797381 1 C py 50 -0.746629 11 H s + 52 0.691807 12 H s 51 0.670850 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.758185D+00 + MO Center= 4.7D-02, 3.5D-01, -3.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.497846 10 C s 6 -2.154292 1 C s + 30 -1.845271 6 C s 17 -1.812439 2 C py + 15 -1.508031 2 C s 41 -1.270635 10 C s + 47 -1.146938 10 C py 2 1.017385 1 C s + 26 0.978988 6 C s 11 0.662643 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.889639D+00 + MO Center= 1.9D-01, 2.5D-02, 5.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.183884 2 C s 30 -2.938718 6 C s + 45 -2.538995 10 C s 6 -2.088499 1 C s + 11 -1.655393 2 C s 26 1.037312 6 C s + 47 0.802967 10 C py 32 -0.787028 6 C py + 2 0.744210 1 C s 37 0.534781 8 H s + + Vector 52 Occ=0.000000D+00 E= 2.053388D+00 + MO Center= -1.4D-01, -6.9D-01, 1.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.429596 1 C s 30 -3.890306 6 C s + 16 3.034773 2 C px 2 -1.560920 1 C s + 26 1.436584 6 C s 46 -0.966286 10 C px + 7 0.832246 1 C px 31 0.722047 6 C px + 32 -0.719837 6 C py 20 -0.509364 3 H s center of mass -------------- - x = 0.02062032 y = 0.01148679 z = 0.01088256 + x = 0.02061872 y = 0.01148753 z = 0.01087372 moments of inertia (a.u.) ------------------ - 194.787891462475 -3.955143960010 14.048036470961 - -3.955143960010 214.194364723193 6.646528497211 - 14.048036470961 6.646528497211 382.077345397937 + 194.788093104191 -3.955375432202 14.048320827962 + -3.955375432202 214.193501299818 6.645508945355 + 14.048320827962 6.645508945355 382.076638717568 Multipole analysis of the density --------------------------------- @@ -11748,19 +18340,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.019119 -0.249518 -0.249518 0.479917 - 1 0 1 0 -0.198426 0.328386 0.328386 -0.855199 - 1 0 0 1 0.018073 -0.121306 -0.121306 0.260685 + 1 1 0 0 -0.019216 -0.249546 -0.249546 0.479877 + 1 0 1 0 -0.198704 0.328238 0.328238 -0.855180 + 1 0 0 1 0.017994 -0.121233 -0.121233 0.260459 - 2 2 0 0 -18.899263 -75.101847 -75.101847 131.304430 - 2 1 1 0 0.197823 -1.362703 -1.362703 2.923230 - 2 1 0 1 -0.042534 4.555329 4.555329 -9.153192 - 2 0 2 0 -19.596160 -68.092327 -68.092327 116.588493 - 2 0 1 1 -0.152951 1.863663 1.863663 -3.880277 - 2 0 0 2 -20.623182 -16.760563 -16.760563 12.897944 + 2 2 0 0 -18.899911 -75.101924 -75.101924 131.303936 + 2 1 1 0 0.197836 -1.362775 -1.362775 2.923386 + 2 1 0 1 -0.042540 4.555367 4.555367 -9.153274 + 2 0 2 0 -19.596956 -68.092719 -68.092719 116.588482 + 2 0 1 1 -0.152787 1.863516 1.863516 -3.879819 + 2 0 0 2 -20.623316 -16.760651 -16.760651 12.897986 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -11781,28 +18434,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.431381 -1.245284 0.235787 -0.003383 -0.002312 -0.002998 - 2 C 0.044417 0.182201 0.026757 0.016030 -0.024736 -0.021448 - 3 H -2.771193 -2.352977 -1.464632 0.000604 0.003841 0.005534 - 4 H -4.016636 0.034865 0.501026 0.002835 -0.003384 0.000091 - 5 H -2.386137 -2.558645 1.824056 -0.000517 0.003048 -0.003636 - 6 C 2.358386 -1.375984 -0.093420 0.002645 0.001497 0.043203 - 7 H 2.523000 -2.692772 1.482946 0.002050 0.010646 0.008660 - 8 H 4.080315 -0.246028 -0.232949 0.000298 -0.002176 -0.002369 - 9 H 1.947288 -2.097853 -2.090387 -0.024457 0.021413 -0.025193 - 10 C 0.141521 2.692024 -0.110771 -0.001071 -0.005228 -0.007759 - 11 H -1.508719 3.861657 0.147279 0.005303 -0.002301 0.005980 - 12 H 1.934341 3.678810 -0.256773 -0.000336 -0.000307 -0.000067 + 1 C -2.431377 -1.245286 0.235777 -0.003379 -0.002308 -0.002997 + 2 C 0.044409 0.182213 0.026731 0.016031 -0.024721 -0.021453 + 3 H -2.771194 -2.352983 -1.464631 0.000604 0.003839 0.005531 + 4 H -4.016631 0.034862 0.501024 0.002837 -0.003385 0.000091 + 5 H -2.386133 -2.558642 1.824059 -0.000518 0.003045 -0.003633 + 6 C 2.358376 -1.375991 -0.093447 0.002646 0.001497 0.043193 + 7 H 2.523002 -2.692758 1.482980 0.002051 0.010639 0.008670 + 8 H 4.080316 -0.246032 -0.232949 0.000295 -0.002177 -0.002368 + 9 H 1.947281 -2.097846 -2.090379 -0.024460 0.021417 -0.025191 + 10 C 0.141527 2.692025 -0.110753 -0.001070 -0.005225 -0.007754 + 11 H -1.508710 3.861646 0.147277 0.005308 -0.002308 0.005978 + 12 H 1.934336 3.678805 -0.256770 -0.000344 -0.000314 -0.000067 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.35818043556316 + neb: final energy -156.35818083793424 neb: running bead 3 NWChem DFT Module @@ -11812,6 +18465,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -11828,9 +18491,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -11859,7 +18522,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -11871,318 +18534,577 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 71.4 - Time prior to 1st pass: 71.4 + Time after variat. SCF: 14.5 + Time prior to 1st pass: 14.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.838D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1160639206 -2.77D+02 3.19D-02 4.85D-01 72.0 - d= 0,ls=0.0,diis 2 -156.2783156553 -1.62D-01 1.41D-02 2.14D-01 72.3 - d= 0,ls=0.0,diis 3 -156.2890597273 -1.07D-02 5.73D-03 1.62D-01 72.6 - d= 0,ls=0.0,diis 4 -156.3109868914 -2.19D-02 1.10D-03 2.38D-03 72.9 - d= 0,ls=0.0,diis 5 -156.3113004900 -3.14D-04 3.68D-04 2.73D-04 73.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3113357801 -3.53D-05 8.53D-05 1.53D-05 73.5 - d= 0,ls=0.0,diis 7 -156.3113381508 -2.37D-06 4.51D-05 1.26D-06 73.8 - d= 0,ls=0.0,diis 8 -156.3113379906 1.60D-07 2.49D-05 2.53D-06 74.1 - d= 0,ls=0.0,diis 9 -156.3113383284 -3.38D-07 3.66D-06 6.03D-08 74.4 + d= 0,ls=0.0,diis 1 -156.1160622245 -2.77D+02 3.19D-02 4.85D-01 14.6 + d= 0,ls=0.0,diis 2 -156.2783215546 -1.62D-01 1.41D-02 2.14D-01 14.6 + d= 0,ls=0.0,diis 3 -156.2890603961 -1.07D-02 5.73D-03 1.62D-01 14.7 + d= 0,ls=0.0,diis 4 -156.3109890335 -2.19D-02 1.10D-03 2.38D-03 14.7 + d= 0,ls=0.0,diis 5 -156.3113025991 -3.14D-04 3.68D-04 2.73D-04 14.7 + d= 0,ls=0.0,diis 6 -156.3113378939 -3.53D-05 8.53D-05 1.53D-05 14.8 + d= 0,ls=0.0,diis 7 -156.3113402648 -2.37D-06 2.24D-05 1.26D-06 14.8 + d= 0,ls=0.0,diis 8 -156.3113404358 -1.71D-07 5.45D-06 1.03D-07 14.8 - Total DFT energy = -156.311338328359 - One electron energy = -448.011240530574 - Coulomb energy = 195.265558242274 - Exchange-Corr. energy = -24.597925693893 - Nuclear repulsion energy = 121.032269653834 + Total DFT energy = -156.311340435803 + One electron energy = -448.011082640628 + Coulomb energy = 195.265091336356 + Exchange-Corr. energy = -24.597884983697 + Nuclear repulsion energy = 121.032535852167 - Numeric. integr. density = 31.999983185116 + Numeric. integr. density = 31.999983181117 - Total iterative time = 3.0s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008698D+01 + Vector 1 Occ=2.000000D+00 E=-1.012864D+01 + MO Center= 1.3D-01, 3.2D-03, 2.7D-02, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.947433 2 C s 25 -0.272670 6 C s + 11 0.107108 2 C s 15 -0.098748 2 C s + 30 0.040154 6 C s 26 -0.031584 6 C s + 45 0.030527 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012753D+01 + MO Center= 1.2D+00, -6.6D-01, 3.7D-02, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.947638 6 C s 10 0.272511 2 C s + 26 0.107049 6 C s 30 -0.082935 6 C s + 11 0.029994 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011154D+01 + MO Center= -1.3D+00, -6.8D-01, 1.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985955 1 C s 2 0.112718 1 C s + 6 -0.095889 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008697D+01 MO Center= 9.1D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985405 10 C s + 40 0.985405 10 C s 41 0.106800 10 C s + 45 -0.081606 10 C s - Vector 5 Occ=2.000000D+00 E=-8.219925D-01 + Vector 5 Occ=2.000000D+00 E=-8.219953D-01 MO Center= 1.7D-01, -8.0D-02, -1.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.354605 2 C s 30 0.263132 6 C s - 6 0.197613 1 C s 11 0.169449 2 C s - 10 -0.166122 2 C s 45 0.162700 10 C s + 15 0.354609 2 C s 30 0.263119 6 C s + 6 0.197611 1 C s 11 0.169451 2 C s + 10 -0.166124 2 C s 45 0.162708 10 C s + 25 -0.114886 6 C s 26 0.113883 6 C s + 41 0.099265 10 C s 2 0.090471 1 C s - Vector 6 Occ=2.000000D+00 E=-6.983992D-01 + Vector 6 Occ=2.000000D+00 E=-6.983985D-01 MO Center= -4.7D-01, -5.9D-01, 8.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.537190 1 C s 30 -0.364439 6 C s - 1 -0.175790 1 C s 2 0.166010 1 C s - 12 -0.158043 2 C px + 6 0.537199 1 C s 30 -0.364418 6 C s + 1 -0.175793 1 C s 2 0.166013 1 C s + 12 -0.158043 2 C px 25 0.120336 6 C s + 26 -0.114411 6 C s 21 0.106384 4 H s + 19 0.102588 3 H s 23 0.099711 5 H s - Vector 7 Occ=2.000000D+00 E=-6.730486D-01 + Vector 7 Occ=2.000000D+00 E=-6.730518D-01 MO Center= 2.2D-01, 4.9D-01, -1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.422672 10 C s 30 -0.331989 6 C s - 13 0.207952 2 C py 41 0.179497 10 C s - 6 -0.173244 1 C s 40 -0.171961 10 C s + 45 0.422663 10 C s 30 -0.332012 6 C s + 13 0.207958 2 C py 41 0.179495 10 C s + 6 -0.173213 1 C s 40 -0.171960 10 C s + 25 0.108989 6 C s 26 -0.106215 6 C s + 49 0.104216 11 H s 15 0.102506 2 C s - Vector 8 Occ=2.000000D+00 E=-5.226524D-01 + Vector 8 Occ=2.000000D+00 E=-5.226517D-01 MO Center= 3.3D-01, 1.1D-01, 7.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.459848 2 C s 30 -0.262502 6 C s - 45 -0.252533 10 C s 27 -0.184488 6 C px - 6 -0.175607 1 C s 43 -0.171290 10 C py + 15 0.459848 2 C s 30 -0.262512 6 C s + 45 -0.252525 10 C s 27 -0.184481 6 C px + 6 -0.175612 1 C s 43 -0.171296 10 C py + 3 0.144992 1 C px 10 -0.122478 2 C s + 11 0.121096 2 C s 36 -0.117504 8 H s - Vector 9 Occ=2.000000D+00 E=-4.666960D-01 + Vector 9 Occ=2.000000D+00 E=-4.666959D-01 MO Center= 3.2D-01, -3.8D-01, 3.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.213795 6 C pz 34 0.175654 7 H s - 33 0.160725 6 C pz 12 -0.156135 2 C px - 28 -0.155546 6 C py 42 -0.153441 10 C px + 29 0.213799 6 C pz 34 0.175642 7 H s + 33 0.160729 6 C pz 12 -0.156134 2 C px + 28 -0.155502 6 C py 42 -0.153446 10 C px + 35 0.127304 7 H s 4 0.121289 1 C py + 16 -0.120049 2 C px 14 0.116927 2 C pz - Vector 10 Occ=2.000000D+00 E=-4.500722D-01 + Vector 10 Occ=2.000000D+00 E=-4.500725D-01 MO Center= 1.1D-01, 2.9D-01, 1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.241104 10 C py 13 0.228667 2 C py - 27 0.203606 6 C px 45 -0.181329 10 C s - 17 0.169206 2 C py + 43 -0.241121 10 C py 13 0.228685 2 C py + 27 0.203593 6 C px 45 -0.181333 10 C s + 17 0.169224 2 C py 3 -0.143869 1 C px + 36 0.143722 8 H s 4 0.142767 1 C py + 31 0.133268 6 C px 21 0.131409 4 H s - Vector 11 Occ=2.000000D+00 E=-4.318277D-01 + Vector 11 Occ=2.000000D+00 E=-4.318305D-01 MO Center= -3.2D-01, -8.4D-02, 2.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.224938 1 C pz 42 0.194420 10 C px - 9 0.165884 1 C pz 23 0.165808 5 H s + 5 0.224910 1 C pz 42 0.194447 10 C px + 9 0.165863 1 C pz 23 0.165805 5 H s + 12 0.146032 2 C px 24 0.141881 5 H s + 49 -0.131408 11 H s 46 0.128069 10 C px + 39 -0.123584 9 H s 16 0.118097 2 C px - Vector 12 Occ=2.000000D+00 E=-3.949591D-01 + Vector 12 Occ=2.000000D+00 E=-3.949619D-01 MO Center= -4.6D-01, -4.7D-01, -7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.268492 1 C pz 9 0.213034 1 C pz - 19 -0.200434 3 H s 29 -0.189825 6 C pz - 20 -0.181599 3 H s 33 -0.168421 6 C pz + 5 0.268512 1 C pz 9 0.213050 1 C pz + 19 -0.200446 3 H s 29 -0.189821 6 C pz + 20 -0.181607 3 H s 33 -0.168420 6 C pz + 34 -0.127875 7 H s 43 0.127611 10 C py + 4 0.113559 1 C py 38 0.109168 9 H s - Vector 13 Occ=2.000000D+00 E=-3.716853D-01 + Vector 13 Occ=2.000000D+00 E=-3.716822D-01 MO Center= -5.2D-01, -2.5D-01, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.238944 1 C py 21 0.212887 4 H s - 22 0.200948 4 H s 8 0.192893 1 C py - 27 -0.192499 6 C px 3 -0.190126 1 C px - 7 -0.156177 1 C px + 4 0.238963 1 C py 21 0.212871 4 H s + 22 0.200932 4 H s 8 0.192909 1 C py + 27 -0.192469 6 C px 3 -0.190086 1 C px + 7 -0.156146 1 C px 42 0.149369 10 C px + 23 -0.145224 5 H s 24 -0.137900 5 H s - Vector 14 Occ=2.000000D+00 E=-3.469495D-01 + Vector 14 Occ=2.000000D+00 E=-3.469513D-01 MO Center= 1.5D-01, 5.3D-02, 1.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.219500 1 C px 12 -0.193051 2 C px - 13 -0.182052 2 C py 52 0.177008 12 H s - 4 0.169504 1 C py 37 0.169833 8 H s - 7 0.167169 1 C px 42 0.161451 10 C px - 27 0.151497 6 C px 51 0.150766 12 H s + 3 0.219521 1 C px 12 -0.193064 2 C px + 13 -0.182038 2 C py 52 0.176987 12 H s + 4 0.169477 1 C py 37 0.169861 8 H s + 7 0.167184 1 C px 42 0.161428 10 C px + 27 0.151531 6 C px 51 0.150748 12 H s - Vector 15 Occ=2.000000D+00 E=-3.303462D-01 + Vector 15 Occ=2.000000D+00 E=-3.303426D-01 MO Center= 4.1D-01, -4.5D-02, -8.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.273965 6 C py 32 0.212755 6 C py - 39 -0.188307 9 H s 12 0.187153 2 C px - 50 0.155757 11 H s + 28 0.273975 6 C py 32 0.212768 6 C py + 39 -0.188301 9 H s 12 0.187161 2 C px + 50 0.155757 11 H s 42 -0.145731 10 C px + 16 0.141630 2 C px 49 0.139855 11 H s + 14 0.131381 2 C pz 35 -0.130699 7 H s - Vector 16 Occ=2.000000D+00 E=-2.174249D-01 + Vector 16 Occ=2.000000D+00 E=-2.174304D-01 MO Center= 2.1D-01, 5.4D-01, -1.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.384555 10 C pz 44 0.345188 10 C pz - 18 0.300383 2 C pz 14 0.265114 2 C pz - 39 0.215507 9 H s + 48 0.384545 10 C pz 44 0.345183 10 C pz + 18 0.300389 2 C pz 14 0.265122 2 C pz + 39 0.215501 9 H s 33 -0.146825 6 C pz + 29 -0.138225 6 C pz 38 0.117893 9 H s + 20 0.115612 3 H s 32 -0.112328 6 C py - Vector 17 Occ=0.000000D+00 E= 4.206899D-02 - MO Center= 5.0D-03, 4.6D-01, -1.6D-01, r^2= 2.7D+00 + Vector 17 Occ=0.000000D+00 E= 4.207287D-02 + MO Center= 4.9D-03, 4.6D-01, -1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.669405 2 C pz 48 -0.617538 10 C pz - 14 0.384485 2 C pz 20 0.383656 3 H s - 39 0.365864 9 H s 44 -0.312261 10 C pz - 35 -0.208650 7 H s 24 -0.176414 5 H s - 45 0.165090 10 C s + 18 0.669423 2 C pz 48 -0.617571 10 C pz + 14 0.384490 2 C pz 20 0.383609 3 H s + 39 0.365658 9 H s 44 -0.312275 10 C pz + 35 -0.208740 7 H s 24 -0.176480 5 H s + 45 0.165084 10 C s 9 0.136499 1 C pz - Vector 18 Occ=0.000000D+00 E= 7.120427D-02 + Vector 18 Occ=0.000000D+00 E= 7.120732D-02 MO Center= 8.4D-01, -8.7D-01, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.137963 9 H s 30 -0.999262 6 C s - 33 0.525060 6 C pz 35 0.483177 7 H s - 6 -0.420027 1 C s 32 0.420599 6 C py - 20 0.313420 3 H s 24 0.302320 5 H s - 45 -0.256391 10 C s 29 0.213936 6 C pz + 39 1.138042 9 H s 30 -0.999317 6 C s + 33 0.525007 6 C pz 35 0.483210 7 H s + 6 -0.420071 1 C s 32 0.420612 6 C py + 20 0.313540 3 H s 24 0.302294 5 H s + 45 -0.256362 10 C s 29 0.213902 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.362151D-01 - MO Center= 1.1D-01, 1.6D-01, 6.3D-02, r^2= 6.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.362165D-01 + MO Center= 1.1D-01, 1.6D-01, 6.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.252608 1 C s 37 -1.017095 8 H s - 22 -0.947584 4 H s 52 -0.670701 12 H s - 45 0.583676 10 C s 30 0.576579 6 C s - 31 0.561045 6 C px 47 0.527878 10 C py - 50 -0.467974 11 H s 24 -0.463397 5 H s + 6 1.252585 1 C s 37 -1.017133 8 H s + 22 -0.947623 4 H s 52 -0.670712 12 H s + 45 0.583672 10 C s 30 0.576517 6 C s + 31 0.561055 6 C px 47 0.527877 10 C py + 50 -0.467959 11 H s 24 -0.463343 5 H s - Vector 20 Occ=0.000000D+00 E= 1.701277D-01 + Vector 20 Occ=0.000000D+00 E= 1.701275D-01 MO Center= 4.4D-01, -2.3D-01, 1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.954198 7 H s 37 -0.870181 8 H s - 33 -0.718961 6 C pz 50 0.662245 11 H s - 24 0.647763 5 H s 52 -0.595803 12 H s - 46 0.554058 10 C px 6 -0.550135 1 C s - 7 0.479615 1 C px 32 0.481132 6 C py + 35 0.954293 7 H s 37 -0.870066 8 H s + 33 -0.719090 6 C pz 50 0.662221 11 H s + 24 0.647826 5 H s 52 -0.595693 12 H s + 46 0.553984 10 C px 6 -0.550107 1 C s + 7 0.479593 1 C px 32 0.481110 6 C py - Vector 21 Occ=0.000000D+00 E= 1.722604D-01 + Vector 21 Occ=0.000000D+00 E= 1.722600D-01 MO Center= -8.9D-01, -2.2D-01, 3.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.239551 5 H s 22 -0.872380 4 H s - 50 -0.771175 11 H s 8 0.716269 1 C py - 6 -0.681096 1 C s 7 -0.613498 1 C px - 46 -0.572869 10 C px 52 0.568037 12 H s - 39 -0.320723 9 H s 9 -0.316548 1 C pz + 24 1.239503 5 H s 22 -0.872353 4 H s + 50 -0.771184 11 H s 8 0.716201 1 C py + 6 -0.681128 1 C s 7 -0.613536 1 C px + 46 -0.572901 10 C px 52 0.568113 12 H s + 39 -0.320758 9 H s 9 -0.316536 1 C pz - Vector 22 Occ=0.000000D+00 E= 1.850194D-01 + Vector 22 Occ=0.000000D+00 E= 1.850163D-01 MO Center= 2.6D-02, -8.6D-01, 1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.626743 1 C s 35 1.259185 7 H s - 30 -1.161427 6 C s 20 -0.998645 3 H s - 22 -0.672130 4 H s 33 -0.656541 6 C pz - 37 0.554794 8 H s 24 -0.436674 5 H s - 45 -0.390786 10 C s 31 -0.328962 6 C px + 6 1.626689 1 C s 35 1.259135 7 H s + 30 -1.161468 6 C s 20 -0.998601 3 H s + 22 -0.672093 4 H s 33 -0.656570 6 C pz + 37 0.554953 8 H s 24 -0.436776 5 H s + 45 -0.390672 10 C s 31 -0.329024 6 C px - Vector 23 Occ=0.000000D+00 E= 2.019206D-01 + Vector 23 Occ=0.000000D+00 E= 2.019227D-01 MO Center= 5.7D-01, 1.1D+00, 3.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.824913 10 C s 30 -1.259701 6 C s - 52 -1.190182 12 H s 50 -1.040517 11 H s - 37 0.783357 8 H s 6 -0.566970 1 C s - 35 0.569405 7 H s 17 -0.508574 2 C py - 47 0.436134 10 C py 15 0.345569 2 C s + 45 1.824894 10 C s 30 -1.259663 6 C s + 52 -1.190177 12 H s 50 -1.040540 11 H s + 37 0.783364 8 H s 6 -0.567123 1 C s + 35 0.569322 7 H s 17 -0.508608 2 C py + 47 0.436180 10 C py 15 0.345754 2 C s - Vector 24 Occ=0.000000D+00 E= 2.102717D-01 + Vector 24 Occ=0.000000D+00 E= 2.102737D-01 MO Center= -1.1D+00, -8.9D-01, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.489144 3 H s 9 1.268000 1 C pz - 24 -0.920814 5 H s 22 -0.717023 4 H s - 15 0.613897 2 C s 30 -0.514529 6 C s - 45 -0.470514 10 C s 35 0.372804 7 H s - 18 -0.355585 2 C pz 5 0.329595 1 C pz + 20 1.489180 3 H s 9 1.268014 1 C pz + 24 -0.920815 5 H s 22 -0.716976 4 H s + 15 0.613912 2 C s 30 -0.514214 6 C s + 45 -0.470845 10 C s 35 0.372682 7 H s + 18 -0.355599 2 C pz 5 0.329597 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.412227D-01 + Vector 25 Occ=0.000000D+00 E= 2.412205D-01 MO Center= -6.7D-02, 2.5D-01, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.998810 4 H s 50 -0.913588 11 H s - 37 -0.905661 8 H s 8 -0.866126 1 C py - 35 0.852106 7 H s 32 0.780538 6 C py - 52 0.768891 12 H s 46 -0.704366 10 C px - 24 -0.687785 5 H s 6 -0.563127 1 C s + 22 0.998885 4 H s 50 -0.913627 11 H s + 37 -0.905626 8 H s 8 -0.866176 1 C py + 35 0.851934 7 H s 32 0.780474 6 C py + 52 0.768865 12 H s 46 -0.704352 10 C px + 24 -0.687724 5 H s 6 -0.563258 1 C s - Vector 26 Occ=0.000000D+00 E= 2.643275D-01 + Vector 26 Occ=0.000000D+00 E= 2.643285D-01 MO Center= -3.1D-01, -2.7D-01, 1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.937257 2 C s 7 -1.132494 1 C px - 6 -1.125313 1 C s 31 1.002980 6 C px - 30 -0.984745 6 C s 45 -0.773606 10 C s - 17 -0.642906 2 C py 50 0.576782 11 H s - 8 -0.505540 1 C py 46 0.390506 10 C px + 15 2.937240 2 C s 7 -1.132470 1 C px + 6 -1.125265 1 C s 31 1.002994 6 C px + 30 -0.984787 6 C s 45 -0.773628 10 C s + 17 -0.642934 2 C py 50 0.576833 11 H s + 8 -0.505549 1 C py 46 0.390515 10 C px Vector 27 Occ=0.000000D+00 E= 3.565727D-01 MO Center= 3.9D-01, 2.9D-02, -1.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.550554 2 C px 30 -1.747910 6 C s - 46 -1.408659 10 C px 31 1.239345 6 C px - 32 -1.183504 6 C py 6 1.087539 1 C s - 15 1.081082 2 C s 52 1.044361 12 H s - 50 -1.029882 11 H s 7 0.912204 1 C px + 16 2.550517 2 C px 30 -1.747846 6 C s + 46 -1.408735 10 C px 31 1.239295 6 C px + 32 -1.183432 6 C py 6 1.087546 1 C s + 15 1.080934 2 C s 52 1.044442 12 H s + 50 -1.029965 11 H s 7 0.912204 1 C px - Vector 28 Occ=0.000000D+00 E= 4.392885D-01 + Vector 28 Occ=0.000000D+00 E= 4.392943D-01 MO Center= 1.3D-01, 1.0D+00, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.136133 2 C py 45 -2.825745 10 C s - 47 2.823173 10 C py 15 2.098813 2 C s - 31 -1.123559 6 C px 7 0.775127 1 C px - 37 0.753749 8 H s 30 0.633930 6 C s - 22 0.628918 4 H s 8 -0.542376 1 C py + 17 3.136203 2 C py 45 -2.825891 10 C s + 47 2.823299 10 C py 15 2.099032 2 C s + 31 -1.123501 6 C px 7 0.775149 1 C px + 37 0.753703 8 H s 30 0.633873 6 C s + 22 0.628901 4 H s 8 -0.542359 1 C py - Vector 29 Occ=0.000000D+00 E= 6.442482D-01 + Vector 29 Occ=0.000000D+00 E= 6.442519D-01 MO Center= -1.1D-01, -6.6D-01, 7.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.643502 6 C px 7 -0.539777 1 C px - 8 0.493082 1 C py 27 -0.494396 6 C px - 3 0.441974 1 C px 21 -0.383883 4 H s - 15 0.344953 2 C s 36 -0.311693 8 H s - 4 -0.309066 1 C py 43 0.287176 10 C py + 31 0.643479 6 C px 7 -0.539689 1 C px + 8 0.493125 1 C py 27 -0.494399 6 C px + 3 0.441955 1 C px 21 -0.383881 4 H s + 15 0.344997 2 C s 36 -0.311692 8 H s + 4 -0.309086 1 C py 43 0.287168 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.836216D-01 + MO Center= -4.0D-01, -1.3D-01, -3.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.664249 1 C px 32 -0.608869 6 C py + 46 -0.576239 10 C px 8 0.544468 1 C py + 17 0.495350 2 C py 3 -0.458333 1 C px + 28 0.424714 6 C py 4 -0.412721 1 C py + 9 -0.406203 1 C pz 42 0.358225 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.186275D-01 + MO Center= -5.4D-01, 7.6D-02, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.728553 1 C pz 7 0.598389 1 C px + 44 -0.539379 10 C pz 48 0.479321 10 C pz + 14 -0.432743 2 C pz 8 0.404956 1 C py + 5 -0.400745 1 C pz 19 0.382857 3 H s + 17 0.365088 2 C py 3 -0.353507 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.259819D-01 + MO Center= 5.0D-01, -1.4D-01, -4.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.868649 2 C py 31 -0.852184 6 C px + 7 0.582814 1 C px 15 -0.568245 2 C s + 32 0.530101 6 C py 28 -0.506456 6 C py + 27 0.468776 6 C px 43 0.462433 10 C py + 45 -0.456910 10 C s 9 -0.402709 1 C pz + + Vector 33 Occ=0.000000D+00 E= 7.786777D-01 + MO Center= 4.8D-01, -1.1D-01, 4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.081631 6 C pz 17 -0.714329 2 C py + 29 -0.672409 6 C pz 48 0.593722 10 C pz + 9 -0.561634 1 C pz 44 -0.473947 10 C pz + 31 0.423691 6 C px 45 0.417211 10 C s + 18 -0.401624 2 C pz 5 0.322197 1 C pz + + Vector 34 Occ=0.000000D+00 E= 8.065539D-01 + MO Center= 2.6D-01, -1.5D-01, -7.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.412262 2 C py 45 -0.897387 10 C s + 8 -0.826236 1 C py 9 -0.652392 1 C pz + 30 0.579736 6 C s 46 0.502308 10 C px + 6 0.456461 1 C s 38 -0.447613 9 H s + 43 0.417894 10 C py 39 0.408864 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.201497D-01 + MO Center= 6.4D-01, 2.1D-01, 4.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.731404 6 C pz 48 -0.718671 10 C pz + 39 0.655449 9 H s 44 0.607981 10 C pz + 18 0.534011 2 C pz 31 0.519451 6 C px + 29 -0.453282 6 C pz 14 -0.417500 2 C pz + 34 -0.392790 7 H s 45 0.279298 10 C s + + Vector 36 Occ=0.000000D+00 E= 8.610919D-01 + MO Center= -1.2D-01, 8.2D-01, 3.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.901430 2 C px 17 -0.800993 2 C py + 31 0.673902 6 C px 49 0.648779 11 H s + 47 -0.600809 10 C py 13 0.489098 2 C py + 51 0.442766 12 H s 12 -0.422385 2 C px + 30 -0.416321 6 C s 18 -0.388871 2 C pz + + Vector 37 Occ=0.000000D+00 E= 8.669478D-01 + MO Center= -6.7D-02, 3.0D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.057638 2 C px 7 0.743944 1 C px + 47 0.588082 10 C py 12 -0.554902 2 C px + 8 0.497319 1 C py 51 -0.497726 12 H s + 31 0.433953 6 C px 39 -0.402724 9 H s + 18 -0.397500 2 C pz 43 -0.384629 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.122011D-01 + MO Center= -1.9D-01, -3.7D-01, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.229524 1 C pz 18 -1.172735 2 C pz + 17 0.986383 2 C py 33 0.984466 6 C pz + 16 -0.791353 2 C px 8 -0.781826 1 C py + 24 -0.679733 5 H s 45 -0.679993 10 C s + 39 0.655546 9 H s 30 0.634125 6 C s + + Vector 39 Occ=0.000000D+00 E= 9.819620D-01 + MO Center= 8.5D-01, -2.3D-02, -2.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.159407 6 C py 16 1.105091 2 C px + 37 1.039312 8 H s 46 -0.947768 10 C px + 52 0.817018 12 H s 6 0.749451 1 C s + 39 -0.656278 9 H s 18 -0.626135 2 C pz + 35 -0.601868 7 H s 33 0.563683 6 C pz + + Vector 40 Occ=0.000000D+00 E= 1.002873D+00 + MO Center= -6.8D-01, -6.1D-01, -2.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.441012 1 C py 22 -0.961065 4 H s + 17 -0.896689 2 C py 20 0.796400 3 H s + 7 -0.739774 1 C px 4 -0.734656 1 C py + 30 -0.694822 6 C s 45 0.678729 10 C s + 38 -0.537517 9 H s 24 0.514117 5 H s + + Vector 41 Occ=0.000000D+00 E= 1.023925D+00 + MO Center= 4.8D-01, -5.0D-01, 3.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.065702 7 H s 32 0.762132 6 C py + 34 -0.750777 7 H s 16 -0.682928 2 C px + 17 -0.664979 2 C py 46 0.577030 10 C px + 50 0.575547 11 H s 6 -0.546892 1 C s + 33 -0.548462 6 C pz 37 -0.529217 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.064190D+00 + MO Center= 1.4D-01, 4.8D-01, 6.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.498018 10 C px 52 -1.201821 12 H s + 50 1.067546 11 H s 24 0.782803 5 H s + 35 -0.765502 7 H s 37 0.751802 8 H s + 42 -0.752739 10 C px 32 -0.637562 6 C py + 8 0.515274 1 C py 31 -0.481531 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.078177D+00 + MO Center= -7.4D-01, -5.9D-01, -1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.137242 3 H s 24 -0.873835 5 H s + 19 -0.730473 3 H s 46 0.712882 10 C px + 23 0.638626 5 H s 52 -0.620578 12 H s + 50 0.603308 11 H s 9 0.588886 1 C pz + 39 -0.589899 9 H s 5 -0.547964 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.090665D+00 + MO Center= -9.5D-01, -3.9D-01, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.900633 4 H s 22 -0.748889 4 H s + 46 -0.716865 10 C px 32 0.561874 6 C py + 23 -0.513918 5 H s 16 -0.462279 2 C px + 24 0.424129 5 H s 31 0.423658 6 C px + 19 -0.383156 3 H s 8 -0.370617 1 C py + + Vector 45 Occ=0.000000D+00 E= 1.136546D+00 + MO Center= -7.0D-01, -7.3D-01, 3.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.057655 4 H s 31 1.017653 6 C px + 7 0.856363 1 C px 17 -0.687430 2 C py + 34 0.636996 7 H s 21 -0.630453 4 H s + 6 -0.607395 1 C s 24 0.592746 5 H s + 3 -0.587233 1 C px 35 -0.575337 7 H s + + Vector 46 Occ=0.000000D+00 E= 1.138930D+00 + MO Center= 8.6D-01, 5.6D-01, -3.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.437979 10 C py 17 1.314496 2 C py + 50 -0.954513 11 H s 37 0.949704 8 H s + 31 -0.897809 6 C px 52 -0.771294 12 H s + 36 -0.708197 8 H s 32 0.638876 6 C py + 35 0.638414 7 H s 43 -0.620621 10 C py + + Vector 47 Occ=0.000000D+00 E= 1.213179D+00 + MO Center= 4.8D-01, -2.2D-01, -1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.224140 2 C py 45 -1.851073 10 C s + 30 1.201406 6 C s 47 1.191457 10 C py + 15 0.803979 2 C s 7 0.765422 1 C px + 6 0.758972 1 C s 13 -0.734136 2 C py + 32 -0.723173 6 C py 36 0.555934 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.454215D+00 + MO Center= -7.4D-02, 5.0D-01, -6.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.665975 10 C s 17 -1.298321 2 C py + 41 -1.289269 10 C s 11 -0.872658 2 C s + 15 0.693598 2 C s 52 -0.685163 12 H s + 2 -0.641100 1 C s 16 -0.599482 2 C px + 50 -0.589722 11 H s 7 -0.540399 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.492859D+00 + MO Center= 7.2D-03, 7.5D-01, -1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.255074 2 C px 46 -2.709383 10 C px + 30 -2.357674 6 C s 6 1.617346 1 C s + 50 -0.827618 11 H s 12 -0.812261 2 C px + 32 -0.759739 6 C py 8 0.753633 1 C py + 51 0.681335 12 H s 49 -0.651065 11 H s + + Vector 50 Occ=0.000000D+00 E= 1.769374D+00 + MO Center= 2.4D-01, -4.2D-03, -1.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.585953 1 C s 30 2.534066 6 C s + 45 -2.317703 10 C s 17 1.319427 2 C py + 26 -1.315579 6 C s 2 -1.112391 1 C s + 41 1.001567 10 C s 47 0.826184 10 C py + 37 -0.517062 8 H s 22 -0.490122 4 H s + + Vector 51 Occ=0.000000D+00 E= 1.835514D+00 + MO Center= 3.9D-01, 2.1D-01, 6.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.049134 2 C s 45 -3.364424 10 C s + 30 -3.007794 6 C s 11 -1.658082 2 C s + 16 1.220173 2 C px 17 1.069080 2 C py + 47 1.058808 10 C py 26 0.988011 6 C s + 32 -0.874612 6 C py 41 0.844023 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.043493D+00 + MO Center= -4.5D-01, -6.1D-01, 1.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.712502 1 C s 30 -2.557567 6 C s + 16 2.420870 2 C px 15 -1.942161 2 C s + 2 -1.660587 1 C s 26 1.100654 6 C s + 7 0.869681 1 C px 11 0.790080 2 C s + 45 0.668118 10 C s 32 -0.617753 6 C py center of mass -------------- - x = 0.03943977 y = -0.02204891 z = 0.02110504 + x = 0.03943656 y = -0.02204744 z = 0.02108736 moments of inertia (a.u.) ------------------ - 190.467677775947 -7.898162596829 9.084530188855 - -7.898162596829 213.261735412246 16.446655380620 - 9.084530188855 16.446655380620 373.510335115143 + 190.467714040086 -7.898607143569 9.085161207586 + -7.898607143569 213.259673623354 16.444654057324 + 9.085161207586 16.444654057324 373.508920775110 Multipole analysis of the density --------------------------------- @@ -12191,19 +19113,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.018102 -0.488968 -0.488968 0.959835 - 1 0 1 0 -0.252834 0.728782 0.728782 -1.710397 - 1 0 0 1 0.063940 -0.228715 -0.228715 0.521370 + 1 1 0 0 -0.018125 -0.488939 -0.488939 0.959753 + 1 0 1 0 -0.252749 0.728806 0.728806 -1.710360 + 1 0 0 1 0.063938 -0.228490 -0.228490 0.520919 - 2 2 0 0 -18.903617 -74.114005 -74.114005 129.324394 - 2 1 1 0 0.308777 -2.744833 -2.744833 5.798442 - 2 1 0 1 0.152293 3.158903 3.158903 -6.165514 - 2 0 2 0 -20.110879 -66.308078 -66.308078 112.505277 - 2 0 1 1 -0.376298 4.729306 4.729306 -9.834909 - 2 0 0 2 -20.578493 -17.386975 -17.386975 14.195457 + 2 2 0 0 -18.903693 -74.113554 -74.113554 129.323415 + 2 1 1 0 0.308875 -2.744933 -2.744933 5.798742 + 2 1 0 1 0.152337 3.159029 3.159029 -6.165721 + 2 0 2 0 -20.110751 -66.308000 -66.308000 112.505250 + 2 0 1 1 -0.376424 4.728784 4.728784 -9.833991 + 2 0 0 2 -20.578374 -17.386867 -17.386867 14.195359 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -12224,28 +19207,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.405587 -1.291062 0.250645 -0.004935 -0.003743 -0.005805 - 2 C 0.079056 0.119979 0.049920 0.036194 -0.050525 -0.037643 - 3 H -2.793028 -2.314406 -1.476381 0.001294 0.006257 0.009719 - 4 H -3.964970 -0.012906 0.596325 0.004712 -0.006012 -0.000323 - 5 H -2.353360 -2.661610 1.775361 -0.000869 0.005645 -0.006199 - 6 C 2.362959 -1.367058 0.071853 -0.001805 0.001910 0.080749 - 7 H 2.498543 -2.740078 1.587067 0.003607 0.018405 0.013813 - 8 H 4.098159 -0.261382 -0.058896 0.001454 -0.002944 -0.003478 - 9 H 1.676897 -1.611098 -2.233839 -0.047561 0.042851 -0.047293 - 10 C 0.172499 2.620058 -0.261928 -0.001237 -0.007884 -0.014466 - 11 H -1.435018 3.815734 0.065267 0.009802 -0.003328 0.011031 - 12 H 1.979051 3.583841 -0.396474 -0.000655 -0.000630 -0.000105 + 1 C -2.405579 -1.291066 0.250625 -0.004932 -0.003745 -0.005812 + 2 C 0.079040 0.120002 0.049867 0.036186 -0.050503 -0.037653 + 3 H -2.793029 -2.314417 -1.476379 0.001295 0.006259 0.009724 + 4 H -3.964960 -0.012911 0.596322 0.004713 -0.006012 -0.000322 + 5 H -2.353354 -2.661605 1.775368 -0.000871 0.005641 -0.006195 + 6 C 2.362939 -1.367071 0.071801 -0.001813 0.001914 0.080724 + 7 H 2.498547 -2.740051 1.587135 0.003611 0.018392 0.013831 + 8 H 4.098161 -0.261389 -0.058898 0.001459 -0.002942 -0.003475 + 9 H 1.676883 -1.611084 -2.233824 -0.047561 0.042856 -0.047285 + 10 C 0.172510 2.620060 -0.261892 -0.001236 -0.007893 -0.014459 + 11 H -1.434999 3.815713 0.065262 0.009809 -0.003334 0.011029 + 12 H 1.979043 3.583832 -0.396468 -0.000661 -0.000633 -0.000106 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.31133832835903 + neb: final energy -156.31134043580275 neb: running bead 4 NWChem DFT Module @@ -12255,6 +19238,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -12271,9 +19264,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -12302,7 +19295,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -12314,323 +19307,577 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 75.1 - Time prior to 1st pass: 75.1 + Time after variat. SCF: 15.1 + Time prior to 1st pass: 15.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.959D+05 #integrals = 8.876D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -155.8312245024 -2.77D+02 5.43D-02 7.50D-01 75.7 - d= 0,ls=0.0,diis 2 -156.2327295104 -4.02D-01 7.23D-03 6.91D-02 76.0 - d= 0,ls=0.0,diis 3 -156.2352400678 -2.51D-03 4.80D-03 5.78D-02 76.3 - d= 0,ls=0.0,diis 4 -156.2435197764 -8.28D-03 8.97D-04 2.42D-03 76.6 - d= 0,ls=0.0,diis 5 -156.2438204587 -3.01D-04 4.40D-04 3.63D-04 76.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2438652215 -4.48D-05 1.64D-04 6.11D-05 77.2 - d= 0,ls=0.0,diis 7 -156.2438736477 -8.43D-06 1.18D-04 7.51D-06 77.5 - d= 0,ls=0.0,diis 8 -156.2438721677 1.48D-06 7.44D-05 1.88D-05 77.8 - d= 0,ls=0.0,diis 9 -156.2438746436 -2.48D-06 1.25D-05 4.06D-07 78.1 - d= 0,ls=0.0,diis 10 -156.2438747012 -5.76D-08 3.29D-06 1.95D-08 78.4 + d= 0,ls=0.0,diis 1 -155.8311839732 -2.77D+02 5.43D-02 7.50D-01 15.1 + d= 0,ls=0.0,diis 2 -156.2327316279 -4.02D-01 7.23D-03 6.91D-02 15.2 + d= 0,ls=0.0,diis 3 -156.2352450884 -2.51D-03 4.80D-03 5.77D-02 15.2 + d= 0,ls=0.0,diis 4 -156.2435215463 -8.28D-03 8.97D-04 2.41D-03 15.3 + d= 0,ls=0.0,diis 5 -156.2438221682 -3.01D-04 4.39D-04 3.61D-04 15.3 + d= 0,ls=0.0,diis 6 -156.2438667541 -4.46D-05 1.63D-04 6.08D-05 15.3 + d= 0,ls=0.0,diis 7 -156.2438751356 -8.38D-06 5.60D-05 7.54D-06 15.4 + d= 0,ls=0.0,diis 8 -156.2438761901 -1.05D-06 7.12D-06 4.11D-08 15.4 + d= 0,ls=0.0,diis 9 -156.2438761989 -8.80D-09 1.47D-06 3.36D-09 15.4 - Total DFT energy = -156.243874701153 - One electron energy = -448.773589952493 - Coulomb energy = 195.629784520080 - Exchange-Corr. energy = -24.578962551971 - Nuclear repulsion energy = 121.478893283230 + Total DFT energy = -156.243876198886 + One electron energy = -448.774008573241 + Coulomb energy = 195.629882780115 + Exchange-Corr. energy = -24.578963220380 + Nuclear repulsion energy = 121.479212814621 - Numeric. integr. density = 32.000021580592 + Numeric. integr. density = 32.000021584389 - Total iterative time = 3.3s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007514D+01 + Vector 1 Occ=2.000000D+00 E=-1.013911D+01 + MO Center= 1.2D+00, -7.1D-01, 1.3D-01, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.979557 6 C s 10 -0.111414 2 C s + 26 0.109061 6 C s 30 -0.085640 6 C s + 15 0.025807 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013664D+01 + MO Center= 7.7D-02, 1.9D-02, 3.6D-02, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.979889 2 C s 11 0.112233 2 C s + 25 0.111688 6 C s 15 -0.101128 2 C s + 45 0.031616 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011304D+01 + MO Center= -1.3D+00, -7.1D-01, 1.4D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986162 1 C s 2 0.112778 1 C s + 6 -0.096046 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.007512D+01 MO Center= 1.1D-01, 1.3D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985501 10 C s + 40 0.985501 10 C s 41 0.107079 10 C s + 45 -0.081737 10 C s - Vector 5 Occ=2.000000D+00 E=-8.330457D-01 + Vector 5 Occ=2.000000D+00 E=-8.330406D-01 MO Center= 2.2D-01, -1.3D-01, -1.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.395849 2 C s 30 0.241516 6 C s - 6 0.183372 1 C s 10 -0.170490 2 C s - 11 0.167853 2 C s + 15 0.395850 2 C s 30 0.241495 6 C s + 6 0.183389 1 C s 10 -0.170490 2 C s + 11 0.167852 2 C s 45 0.134079 10 C s + 26 0.119006 6 C s 25 -0.117211 6 C s + 41 0.091537 10 C s 2 0.087149 1 C s - Vector 6 Occ=2.000000D+00 E=-7.025745D-01 + Vector 6 Occ=2.000000D+00 E=-7.025724D-01 MO Center= -5.8D-01, -6.0D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548223 1 C s 30 -0.319791 6 C s - 1 -0.181312 1 C s 2 0.171901 1 C s - 12 -0.163510 2 C px + 6 0.548237 1 C s 30 -0.319753 6 C s + 1 -0.181316 1 C s 2 0.171904 1 C s + 12 -0.163504 2 C px 25 0.110246 6 C s + 21 0.108895 4 H s 19 0.107179 3 H s + 26 -0.107685 6 C s 23 0.103501 5 H s - Vector 7 Occ=2.000000D+00 E=-6.675324D-01 + Vector 7 Occ=2.000000D+00 E=-6.675288D-01 MO Center= 2.9D-01, 4.6D-01, 2.9D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.417080 10 C s 30 -0.341198 6 C s - 13 0.210493 2 C py 41 0.177057 10 C s - 40 -0.171262 10 C s + 45 0.417076 10 C s 30 -0.341230 6 C s + 13 0.210492 2 C py 41 0.177055 10 C s + 40 -0.171260 10 C s 6 -0.140409 1 C s + 25 0.113638 6 C s 26 -0.113313 6 C s + 15 0.111255 2 C s 49 0.104076 11 H s - Vector 8 Occ=2.000000D+00 E=-5.306074D-01 + Vector 8 Occ=2.000000D+00 E=-5.306026D-01 MO Center= 5.1D-01, -6.4D-02, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.451315 2 C s 30 -0.292293 6 C s - 45 -0.261273 10 C s 27 -0.196319 6 C px - 6 -0.167203 1 C s + 15 0.451317 2 C s 30 -0.292303 6 C s + 45 -0.261259 10 C s 27 -0.196305 6 C px + 6 -0.167202 1 C s 43 -0.136038 10 C py + 3 0.132258 1 C px 34 -0.131110 7 H s + 36 -0.124149 8 H s 10 -0.110144 2 C s - Vector 9 Occ=2.000000D+00 E=-4.745648D-01 + Vector 9 Occ=2.000000D+00 E=-4.745600D-01 MO Center= 2.2D-01, -3.9D-01, 4.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.182903 6 C pz 28 0.172694 6 C py - 12 0.163535 2 C px 34 -0.158154 7 H s - 3 -0.153692 1 C px + 29 -0.182899 6 C pz 28 0.172662 6 C py + 12 0.163544 2 C px 34 -0.158143 7 H s + 3 -0.153685 1 C px 33 -0.139628 6 C pz + 42 0.137201 10 C px 6 0.133631 1 C s + 16 0.133839 2 C px 15 -0.128920 2 C s - Vector 10 Occ=2.000000D+00 E=-4.503143D-01 + Vector 10 Occ=2.000000D+00 E=-4.503115D-01 MO Center= 8.2D-02, 2.9D-01, 2.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.227138 10 C py 13 -0.204812 2 C py - 27 -0.201537 6 C px 45 0.200893 10 C s - 4 -0.190275 1 C py 17 -0.154579 2 C py + 43 0.227143 10 C py 13 -0.204825 2 C py + 27 -0.201531 6 C px 45 0.200889 10 C s + 4 -0.190259 1 C py 17 -0.154591 2 C py + 51 0.138868 12 H s 8 -0.134030 1 C py + 36 -0.130976 8 H s 31 -0.129887 6 C px - Vector 11 Occ=2.000000D+00 E=-4.302291D-01 + Vector 11 Occ=2.000000D+00 E=-4.302292D-01 MO Center= -5.6D-01, -3.8D-01, 4.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285715 1 C pz 9 0.213990 1 C pz - 23 0.162148 5 H s + 5 0.285717 1 C pz 9 0.213994 1 C pz + 23 0.162159 5 H s 19 -0.141921 3 H s + 24 0.136661 5 H s 14 0.133513 2 C pz + 12 0.132481 2 C px 42 0.129856 10 C px + 20 -0.128786 3 H s 28 0.124684 6 C py - Vector 12 Occ=2.000000D+00 E=-3.874798D-01 - MO Center= -2.9D-01, 3.8D-04, -8.1D-02, r^2= 3.4D+00 + Vector 12 Occ=2.000000D+00 E=-3.874802D-01 + MO Center= -2.9D-01, 2.6D-04, -8.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.204598 10 C py 13 -0.180235 2 C py - 29 -0.176161 6 C pz 5 0.171650 1 C pz - 4 0.163476 1 C py 33 -0.160664 6 C pz - 19 -0.158029 3 H s 50 0.152130 11 H s - 49 0.150659 11 H s + 43 0.204591 10 C py 13 -0.180226 2 C py + 29 -0.176162 6 C pz 5 0.171656 1 C pz + 4 0.163494 1 C py 33 -0.160666 6 C pz + 19 -0.158035 3 H s 50 0.152114 11 H s + 49 0.150643 11 H s 20 -0.145085 3 H s - Vector 13 Occ=2.000000D+00 E=-3.744026D-01 + Vector 13 Occ=2.000000D+00 E=-3.743970D-01 MO Center= -3.8D-01, -3.8D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.227553 1 C px 27 0.214130 6 C px - 21 -0.202097 4 H s 4 -0.195306 1 C py - 22 -0.189983 4 H s 7 0.182518 1 C px - 8 -0.160267 1 C py 36 0.155301 8 H s - 37 0.154376 8 H s + 3 0.227512 1 C px 27 0.214119 6 C px + 21 -0.202073 4 H s 4 -0.195305 1 C py + 22 -0.189960 4 H s 7 0.182488 1 C px + 8 -0.160267 1 C py 36 0.155303 8 H s + 37 0.154376 8 H s 23 0.146785 5 H s - Vector 14 Occ=2.000000D+00 E=-3.458038D-01 - MO Center= 5.1D-02, 3.4D-01, -1.2D-02, r^2= 3.2D+00 + Vector 14 Occ=2.000000D+00 E=-3.458040D-01 + MO Center= 5.1D-02, 3.3D-01, -1.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.220398 10 C px 52 0.208959 12 H s - 3 0.198028 1 C px 12 -0.184629 2 C px - 51 0.184061 12 H s 4 0.178316 1 C py - 46 0.176349 10 C px 13 -0.161492 2 C py - 7 0.151296 1 C px + 42 0.220387 10 C px 52 0.208949 12 H s + 3 0.198057 1 C px 12 -0.184655 2 C px + 51 0.184054 12 H s 4 0.178300 1 C py + 46 0.176344 10 C px 13 -0.161479 2 C py + 7 0.151319 1 C px 8 0.140106 1 C py - Vector 15 Occ=2.000000D+00 E=-3.366806D-01 + Vector 15 Occ=2.000000D+00 E=-3.366725D-01 MO Center= 3.0D-01, -1.5D-01, -1.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.255450 6 C py 39 -0.210396 9 H s - 32 0.196335 6 C py 14 0.185631 2 C pz - 18 0.161568 2 C pz 5 -0.153337 1 C pz + 28 0.255466 6 C py 39 -0.210400 9 H s + 32 0.196354 6 C py 14 0.185643 2 C pz + 18 0.161579 2 C pz 5 -0.153318 1 C pz + 12 0.142902 2 C px 35 -0.141252 7 H s + 9 -0.127474 1 C pz 38 -0.124178 9 H s - Vector 16 Occ=2.000000D+00 E=-1.865127D-01 + Vector 16 Occ=2.000000D+00 E=-1.865103D-01 MO Center= 3.6D-01, 4.6D-01, -2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.412308 10 C pz 44 0.348232 10 C pz - 18 0.268640 2 C pz 39 0.257351 9 H s - 33 -0.246200 6 C pz 14 0.203122 2 C pz - 29 -0.178935 6 C pz 32 -0.160679 6 C py + 48 0.412303 10 C pz 44 0.348226 10 C pz + 18 0.268642 2 C pz 39 0.257367 9 H s + 33 -0.246193 6 C pz 14 0.203123 2 C pz + 29 -0.178931 6 C pz 32 -0.160685 6 C py + 28 -0.148120 6 C py 15 -0.122253 2 C s - Vector 17 Occ=0.000000D+00 E=-6.915639D-04 + Vector 17 Occ=0.000000D+00 E=-6.832091D-04 MO Center= 8.9D-01, -7.0D-01, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.999703 9 H s 30 -0.595838 6 C s - 33 0.506237 6 C pz 32 0.289396 6 C py - 29 0.276930 6 C pz 35 0.236693 7 H s - 38 0.233595 9 H s 20 0.184888 3 H s - 6 -0.182687 1 C s 28 0.152104 6 C py + 39 0.999685 9 H s 30 -0.595921 6 C s + 33 0.506237 6 C pz 32 0.289425 6 C py + 29 0.276921 6 C pz 35 0.236753 7 H s + 38 0.233586 9 H s 20 0.184872 3 H s + 6 -0.182693 1 C s 28 0.152116 6 C py - Vector 18 Occ=0.000000D+00 E= 4.149903D-02 + Vector 18 Occ=0.000000D+00 E= 4.150582D-02 MO Center= 4.5D-02, 3.7D-01, -1.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.706438 2 C pz 48 -0.576521 10 C pz - 20 0.394880 3 H s 14 0.384422 2 C pz - 39 0.315489 9 H s 30 0.285262 6 C s - 44 -0.286597 10 C pz 45 0.256347 10 C s - 35 -0.248223 7 H s 15 -0.168167 2 C s + 18 0.706452 2 C pz 48 -0.576537 10 C pz + 20 0.394919 3 H s 14 0.384422 2 C pz + 39 0.315622 9 H s 30 0.285214 6 C s + 44 -0.286594 10 C pz 45 0.256305 10 C s + 35 -0.248211 7 H s 15 -0.168228 2 C s - Vector 19 Occ=0.000000D+00 E= 1.333786D-01 + Vector 19 Occ=0.000000D+00 E= 1.333819D-01 MO Center= 8.5D-02, -7.6D-02, 1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.395787 1 C s 37 -0.986861 8 H s - 22 -0.859326 4 H s 30 0.797628 6 C s - 24 -0.683171 5 H s 52 -0.639245 12 H s - 31 0.567642 6 C px 45 0.525838 10 C s - 47 0.489541 10 C py 20 -0.484588 3 H s + 6 1.395876 1 C s 37 -0.986803 8 H s + 22 -0.859393 4 H s 30 0.797535 6 C s + 24 -0.683207 5 H s 52 -0.639233 12 H s + 31 0.567618 6 C px 45 0.525840 10 C s + 47 0.489533 10 C py 20 -0.484629 3 H s - Vector 20 Occ=0.000000D+00 E= 1.637904D-01 + Vector 20 Occ=0.000000D+00 E= 1.637920D-01 MO Center= 4.8D-01, -8.0D-01, 4.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.192034 7 H s 24 0.890359 5 H s - 37 -0.854674 8 H s 8 0.720412 1 C py - 32 0.686201 6 C py 33 -0.687507 6 C pz - 20 0.348536 3 H s 52 -0.341969 12 H s - 50 0.294060 11 H s 39 -0.282225 9 H s + 35 1.191984 7 H s 24 0.890535 5 H s + 37 -0.854594 8 H s 8 0.720508 1 C py + 32 0.686171 6 C py 33 -0.687529 6 C pz + 20 0.348502 3 H s 52 -0.341888 12 H s + 50 0.293859 11 H s 39 -0.282269 9 H s - Vector 21 Occ=0.000000D+00 E= 1.735590D-01 + Vector 21 Occ=0.000000D+00 E= 1.735596D-01 MO Center= -8.7D-01, 2.5D-01, 2.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.094840 4 H s 24 -0.897423 5 H s - 50 0.901033 11 H s 7 0.819882 1 C px - 46 0.679597 10 C px 52 -0.681250 12 H s - 8 -0.542330 1 C py 31 0.308516 6 C px - 9 0.270477 1 C pz 37 -0.271123 8 H s + 22 1.094764 4 H s 24 -0.897294 5 H s + 50 0.901073 11 H s 7 0.819943 1 C px + 46 0.679632 10 C px 52 -0.681312 12 H s + 8 -0.542200 1 C py 31 0.308559 6 C px + 9 0.270412 1 C pz 37 -0.271293 8 H s - Vector 22 Occ=0.000000D+00 E= 1.834717D-01 - MO Center= -7.2D-03, -9.0D-01, 2.1D-01, r^2= 5.7D+00 + Vector 22 Occ=0.000000D+00 E= 1.834713D-01 + MO Center= -7.1D-03, -9.0D-01, 2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.771932 1 C s 30 -1.310811 6 C s - 35 1.116692 7 H s 20 -0.987559 3 H s - 37 0.723244 8 H s 24 -0.717979 5 H s - 22 -0.596814 4 H s 33 -0.506518 6 C pz - 31 -0.335652 6 C px 16 0.314841 2 C px + 6 1.771839 1 C s 30 -1.310819 6 C s + 35 1.116714 7 H s 20 -0.987511 3 H s + 37 0.723294 8 H s 24 -0.717930 5 H s + 22 -0.596809 4 H s 33 -0.506572 6 C pz + 31 -0.335696 6 C px 16 0.314830 2 C px - Vector 23 Occ=0.000000D+00 E= 2.058296D-01 + Vector 23 Occ=0.000000D+00 E= 2.058331D-01 MO Center= 4.0D-01, 7.6D-01, -7.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.625998 10 C s 30 -1.313422 6 C s - 52 -1.108162 12 H s 50 -0.978725 11 H s - 37 0.720402 8 H s 20 0.712204 3 H s - 6 -0.637264 1 C s 15 0.633795 2 C s - 35 0.578308 7 H s 17 -0.544500 2 C py + 45 1.625757 10 C s 30 -1.313446 6 C s + 52 -1.108002 12 H s 50 -0.978635 11 H s + 37 0.720421 8 H s 20 0.712571 3 H s + 6 -0.637270 1 C s 15 0.633992 2 C s + 35 0.578294 7 H s 17 -0.544490 2 C py - Vector 24 Occ=0.000000D+00 E= 2.117710D-01 + Vector 24 Occ=0.000000D+00 E= 2.117735D-01 MO Center= -1.0D+00, -4.1D-01, -1.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.387824 3 H s 9 1.209691 1 C pz - 45 -1.072354 10 C s 24 -0.842828 5 H s - 22 -0.813757 4 H s 52 0.603105 12 H s - 15 0.586952 2 C s 50 0.503792 11 H s - 18 -0.398096 2 C pz 5 0.313482 1 C pz + 20 1.387688 3 H s 9 1.209587 1 C pz + 45 -1.072799 10 C s 24 -0.842782 5 H s + 22 -0.813706 4 H s 52 0.603425 12 H s + 15 0.586782 2 C s 50 0.504041 11 H s + 18 -0.398084 2 C pz 5 0.313456 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.463436D-01 + Vector 25 Occ=0.000000D+00 E= 2.463452D-01 MO Center= 3.9D-02, 2.7D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.930572 11 H s 35 -0.909275 7 H s - 37 0.899239 8 H s 22 -0.894399 4 H s - 8 0.871392 1 C py 52 -0.844382 12 H s - 32 -0.755976 6 C py 46 0.748187 10 C px - 24 0.665266 5 H s 6 0.609886 1 C s + 50 0.930607 11 H s 35 -0.909178 7 H s + 37 0.899258 8 H s 22 -0.894418 4 H s + 8 0.871394 1 C py 52 -0.844395 12 H s + 32 -0.755954 6 C py 46 0.748193 10 C px + 24 0.665186 5 H s 6 0.609980 1 C s - Vector 26 Occ=0.000000D+00 E= 2.654171D-01 + Vector 26 Occ=0.000000D+00 E= 2.654230D-01 MO Center= -4.0D-01, -1.4D-01, 1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.875583 2 C s 7 -1.159863 1 C px - 6 -1.148980 1 C s 31 0.920684 6 C px - 30 -0.896881 6 C s 45 -0.788263 10 C s - 50 0.787853 11 H s 17 -0.600879 2 C py - 46 0.579413 10 C px 8 -0.449528 1 C py + 15 2.875583 2 C s 7 -1.159861 1 C px + 6 -1.148970 1 C s 31 0.920685 6 C px + 30 -0.896897 6 C s 45 -0.788280 10 C s + 50 0.787932 11 H s 17 -0.600906 2 C py + 46 0.579461 10 C px 8 -0.449556 1 C py - Vector 27 Occ=0.000000D+00 E= 3.667639D-01 + Vector 27 Occ=0.000000D+00 E= 3.667697D-01 MO Center= 5.2D-01, -3.5D-02, 3.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.636451 2 C px 30 -1.908942 6 C s - 15 1.653112 2 C s 32 -1.356470 6 C py - 31 1.321986 6 C px 46 -1.315802 10 C px - 6 1.018244 1 C s 50 -0.946115 11 H s - 52 0.945561 12 H s 7 0.888594 1 C px + 16 2.636458 2 C px 30 -1.908916 6 C s + 15 1.653044 2 C s 32 -1.356421 6 C py + 31 1.321977 6 C px 46 -1.315859 10 C px + 6 1.018260 1 C s 50 -0.946170 11 H s + 52 0.945625 12 H s 7 0.888592 1 C px - Vector 28 Occ=0.000000D+00 E= 4.356087D-01 + Vector 28 Occ=0.000000D+00 E= 4.356183D-01 MO Center= 1.9D-01, 9.0D-01, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.086855 2 C py 45 -2.671374 10 C s - 47 2.654465 10 C py 15 1.722898 2 C s - 31 -1.330086 6 C px 30 0.875700 6 C s - 37 0.805961 8 H s 7 0.707977 1 C px - 18 -0.599782 2 C pz 22 0.598551 4 H s + 17 3.086947 2 C py 45 -2.671514 10 C s + 47 2.654596 10 C py 15 1.723104 2 C s + 31 -1.330041 6 C px 30 0.875637 6 C s + 37 0.805939 8 H s 7 0.708012 1 C px + 18 -0.599725 2 C pz 22 0.598541 4 H s - Vector 29 Occ=0.000000D+00 E= 6.437017D-01 + Vector 29 Occ=0.000000D+00 E= 6.437070D-01 MO Center= -1.9D-01, -6.0D-01, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.565355 6 C px 7 0.530944 1 C px - 27 0.498674 6 C px 8 -0.472728 1 C py - 3 -0.423143 1 C px 21 0.396317 4 H s - 4 0.322014 1 C py 43 -0.304761 10 C py - 23 -0.286824 5 H s 36 0.275239 8 H s + 31 -0.565304 6 C px 7 0.530860 1 C px + 27 0.498669 6 C px 8 -0.472785 1 C py + 3 -0.423119 1 C px 21 0.396318 4 H s + 4 0.322041 1 C py 43 -0.304762 10 C py + 23 -0.286841 5 H s 36 0.275238 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.775472D-01 + MO Center= -3.6D-01, -2.0D-01, -7.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.642082 1 C px 32 -0.625827 6 C py + 9 -0.538759 1 C pz 46 -0.495023 10 C px + 17 0.484110 2 C py 3 -0.459287 1 C px + 28 0.432420 6 C py 8 0.412416 1 C py + 39 0.369112 9 H s 4 -0.351144 1 C py + + Vector 31 Occ=0.000000D+00 E= 7.170001D-01 + MO Center= -4.8D-01, -2.6D-01, 2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.751391 1 C px 9 0.606613 1 C pz + 8 0.555295 1 C py 3 -0.446818 1 C px + 17 0.429430 2 C py 15 -0.425895 2 C s + 14 -0.380543 2 C pz 44 -0.372111 10 C pz + 19 0.369888 3 H s 4 -0.364453 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.403363D-01 + MO Center= 3.2D-01, -2.7D-01, 3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.685036 1 C pz 31 0.654385 6 C px + 28 0.485920 6 C py 32 -0.484611 6 C py + 17 -0.439088 2 C py 27 -0.421570 6 C px + 15 0.396757 2 C s 5 -0.372586 1 C pz + 43 -0.344394 10 C py 14 -0.323382 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.715742D-01 + MO Center= 7.0D-01, -3.2D-01, -2.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.100575 9 H s 33 0.699615 6 C pz + 38 -0.630479 9 H s 18 0.595755 2 C pz + 8 -0.573728 1 C py 46 0.481123 10 C px + 29 -0.452707 6 C pz 17 0.437036 2 C py + 14 -0.420997 2 C pz 9 -0.400114 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.914218D-01 + MO Center= 6.9D-01, 9.8D-02, -1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.971120 2 C py 33 -0.972668 6 C pz + 48 -0.713373 10 C pz 29 0.622701 6 C pz + 18 0.569700 2 C pz 45 -0.529204 10 C s + 44 0.497894 10 C pz 31 -0.469527 6 C px + 15 -0.393014 2 C s 43 0.366666 10 C py + + Vector 35 Occ=0.000000D+00 E= 8.030517D-01 + MO Center= 1.0D-01, 5.2D-01, -6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.941448 2 C py 44 -0.778533 10 C pz + 48 0.651311 10 C pz 45 -0.611653 10 C s + 9 -0.546069 1 C pz 8 -0.503992 1 C py + 33 -0.350761 6 C pz 32 -0.330610 6 C py + 43 0.330666 10 C py 30 0.311858 6 C s + + Vector 36 Occ=0.000000D+00 E= 8.602838D-01 + MO Center= 4.5D-02, 1.9D-01, 1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.225430 2 C px 31 0.827036 6 C px + 12 -0.645307 2 C px 17 -0.605276 2 C py + 7 0.553265 1 C px 49 0.495349 11 H s + 8 0.434438 1 C py 47 -0.428114 10 C py + 30 -0.403124 6 C s 39 -0.361715 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.699711D-01 + MO Center= 4.7D-02, 7.5D-01, -2.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845887 10 C py 16 0.841581 2 C px + 7 0.587133 1 C px 51 -0.587116 12 H s + 13 -0.509564 2 C py 17 0.511213 2 C py + 43 -0.492222 10 C py 8 0.441257 1 C py + 12 -0.431693 2 C px 49 -0.386406 11 H s + + Vector 38 Occ=0.000000D+00 E= 9.076971D-01 + MO Center= -1.9D-01, -4.0D-01, -4.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.155780 2 C py 9 1.118571 1 C pz + 18 -1.110893 2 C pz 16 -0.924999 2 C px + 8 -0.823850 1 C py 45 -0.826486 10 C s + 30 0.769813 6 C s 24 -0.672275 5 H s + 33 0.670874 6 C pz 7 0.604034 1 C px + + Vector 39 Occ=0.000000D+00 E= 9.731107D-01 + MO Center= 4.7D-01, -8.4D-02, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.056960 2 C py 37 0.870956 8 H s + 45 -0.837023 10 C s 32 -0.817993 6 C py + 18 -0.706941 2 C pz 46 -0.698629 10 C px + 6 0.676415 1 C s 39 -0.637416 9 H s + 33 0.606885 6 C pz 8 -0.579045 1 C py + + Vector 40 Occ=0.000000D+00 E= 1.000946D+00 + MO Center= -2.1D-01, -4.3D-01, 7.7D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.343513 1 C py 16 1.045019 2 C px + 32 -1.004248 6 C py 22 -0.913496 4 H s + 30 -0.819165 6 C s 37 0.739290 8 H s + 20 0.707559 3 H s 35 -0.675876 7 H s + 7 -0.616486 1 C px 4 -0.597331 1 C py + + Vector 41 Occ=0.000000D+00 E= 1.038802D+00 + MO Center= 9.1D-02, -2.8D-01, 1.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.016341 10 C px 35 0.906998 7 H s + 16 -0.790648 2 C px 50 0.705037 11 H s + 32 0.680042 6 C py 17 -0.671071 2 C py + 20 0.646765 3 H s 6 -0.611350 1 C s + 34 -0.585819 7 H s 18 -0.580004 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.065532D+00 + MO Center= -3.5D-01, -8.9D-02, 3.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.274630 10 C px 24 1.010325 5 H s + 52 -0.975383 12 H s 50 0.901455 11 H s + 20 -0.776524 3 H s 35 -0.683669 7 H s + 9 -0.626758 1 C pz 42 -0.625881 10 C px + 37 0.622304 8 H s 32 -0.565378 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.085386D+00 + MO Center= -2.9D-01, -3.9D-02, 2.9D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.024556 10 C px 52 -1.001125 12 H s + 20 0.766395 3 H s 24 -0.730601 5 H s + 23 0.710899 5 H s 50 0.709507 11 H s + 37 0.600300 8 H s 42 -0.577573 10 C px + 19 -0.465252 3 H s 31 -0.464274 6 C px + + Vector 44 Occ=0.000000D+00 E= 1.094647D+00 + MO Center= -1.0D+00, -2.7D-01, 8.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.927636 4 H s 22 -0.840837 4 H s + 46 -0.610639 10 C px 20 0.501021 3 H s + 32 0.472049 6 C py 23 -0.427212 5 H s + 19 -0.421938 3 H s 30 0.342991 6 C s + 49 -0.336037 11 H s 36 -0.330995 8 H s + + Vector 45 Occ=0.000000D+00 E= 1.139363D+00 + MO Center= 1.0D+00, 1.2D-01, 1.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.296165 2 C py 47 1.255855 10 C py + 31 -1.183258 6 C px 16 -1.024969 2 C px + 37 0.976062 8 H s 35 0.907977 7 H s + 50 -0.786341 11 H s 32 0.756673 6 C py + 36 -0.647635 8 H s 52 -0.646604 12 H s + + Vector 46 Occ=0.000000D+00 E= 1.143856D+00 + MO Center= -7.7D-01, -4.0D-01, 2.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.027110 4 H s 7 0.924913 1 C px + 31 0.650893 6 C px 24 0.633846 5 H s + 47 0.634287 10 C py 21 -0.607717 4 H s + 50 -0.584903 11 H s 3 -0.541163 1 C px + 34 0.508472 7 H s 6 -0.479905 1 C s + + Vector 47 Occ=0.000000D+00 E= 1.221922D+00 + MO Center= 5.3D-01, -1.6D-01, -3.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.413936 2 C py 45 -1.979725 10 C s + 47 1.198637 10 C py 32 -1.038291 6 C py + 30 1.029939 6 C s 6 0.958996 1 C s + 15 0.903226 2 C s 31 -0.830454 6 C px + 13 -0.737477 2 C py 16 0.629366 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.471835D+00 + MO Center= -1.1D-01, 3.2D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.705598 2 C px 45 -1.935237 10 C s + 30 -1.885616 6 C s 46 -1.494078 10 C px + 17 0.921305 2 C py 41 0.881617 10 C s + 52 0.771777 12 H s 11 0.702324 2 C s + 2 0.671555 1 C s 7 0.653469 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.508974D+00 + MO Center= 9.9D-04, 8.2D-01, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.187523 2 C px 45 2.313878 10 C s + 46 -1.980698 10 C px 6 1.791821 1 C s + 30 -1.725346 6 C s 17 -1.159126 2 C py + 41 -1.084652 10 C s 50 -0.986506 11 H s + 31 0.602019 6 C px 12 -0.587209 2 C px + + Vector 50 Occ=0.000000D+00 E= 1.707364D+00 + MO Center= 9.1D-01, -2.9D-01, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.872171 6 C s 15 -2.046586 2 C s + 26 -1.726388 6 C s 6 1.280510 1 C s + 45 -1.080986 10 C s 17 0.935942 2 C py + 32 0.769751 6 C py 37 -0.657816 8 H s + 41 0.640623 10 C s 16 -0.605917 2 C px + + Vector 51 Occ=0.000000D+00 E= 1.852782D+00 + MO Center= -1.5D-01, 1.5D-01, -4.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.417280 2 C s 45 -3.414593 10 C s + 6 2.956444 1 C s 30 -2.219273 6 C s + 16 2.165240 2 C px 17 1.352346 2 C py + 2 -1.207882 1 C s 11 -1.196875 2 C s + 47 1.151724 10 C py 41 1.036308 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.051168D+00 + MO Center= -4.7D-01, -3.9D-01, -5.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.230465 1 C s 15 -3.850719 2 C s + 45 1.514400 10 C s 2 -1.502023 1 C s + 11 1.411429 2 C s 16 1.245374 2 C px + 7 0.796357 1 C px 30 -0.647223 6 C s + 26 0.607652 6 C s 47 -0.591045 10 C py center of mass -------------- - x = 0.05915470 y = -0.05632508 z = 0.03078457 + x = 0.05915200 y = -0.05632444 z = 0.03076941 moments of inertia (a.u.) ------------------ - 188.311780016062 -11.404749917701 3.930131691389 - -11.404749917701 214.146935613357 26.165523445375 - 3.930131691389 26.165523445375 366.053305929145 + 188.311244406389 -11.405220898739 3.930711581141 + -11.405220898739 214.144926557261 26.163775384449 + 3.930711581141 26.163775384449 366.051889762565 Multipole analysis of the density --------------------------------- @@ -12639,19 +19886,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.009109 -0.735848 -0.735848 1.462588 - 1 0 1 0 -0.377062 1.103708 1.103708 -2.584478 - 1 0 0 1 0.093422 -0.337393 -0.337393 0.768209 + 1 1 0 0 -0.009099 -0.735809 -0.735809 1.462519 + 1 0 1 0 -0.377005 1.103728 1.103728 -2.584462 + 1 0 0 1 0.093473 -0.337174 -0.337174 0.767822 - 2 2 0 0 -18.899580 -73.273099 -73.273099 127.646618 - 2 1 1 0 0.352630 -3.957715 -3.957715 8.268060 - 2 1 0 1 0.220187 1.629914 1.629914 -3.039641 - 2 0 2 0 -20.637752 -64.877465 -64.877465 109.117178 - 2 0 1 1 -0.394580 7.709726 7.709726 -15.814032 - 2 0 0 2 -20.530482 -18.423415 -18.423415 16.316348 + 2 2 0 0 -18.899801 -73.272774 -73.272774 127.645747 + 2 1 1 0 0.352652 -3.957859 -3.957859 8.268370 + 2 1 0 1 0.220302 1.630080 1.630080 -3.039857 + 2 0 2 0 -20.637912 -64.877435 -64.877435 109.116958 + 2 0 1 1 -0.394716 7.709234 7.709234 -15.813184 + 2 0 0 2 -20.530615 -18.423361 -18.423361 16.316108 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -12672,28 +19980,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.380347 -1.336445 0.264398 -0.004336 -0.004172 -0.007988 - 2 C 0.116696 0.053579 0.065242 0.053217 -0.066247 -0.028724 - 3 H -2.814907 -2.276655 -1.487366 0.002264 0.007545 0.012247 - 4 H -3.913830 -0.059700 0.689430 0.005504 -0.007855 -0.001091 - 5 H -2.321291 -2.761837 1.727425 -0.001160 0.007573 -0.007836 - 6 C 2.370011 -1.358855 0.243570 -0.025103 0.008643 0.075674 - 7 H 2.475453 -2.786424 1.693264 0.003590 0.022775 0.013411 - 8 H 4.116311 -0.276851 0.111055 0.002400 -0.002361 -0.002836 - 9 H 1.403543 -1.126731 -2.378063 -0.049500 0.052048 -0.045831 - 10 C 0.203116 2.548822 -0.413353 0.001438 -0.014129 -0.020774 - 11 H -1.362301 3.770067 -0.013930 0.012618 -0.002919 0.013418 - 12 H 2.022747 3.491041 -0.532753 -0.000932 -0.000902 0.000331 + 1 C -2.380340 -1.336448 0.264381 -0.004334 -0.004175 -0.007994 + 2 C 0.116679 0.053595 0.065195 0.053206 -0.066236 -0.028737 + 3 H -2.814906 -2.276662 -1.487366 0.002266 0.007548 0.012251 + 4 H -3.913820 -0.059703 0.689427 0.005505 -0.007854 -0.001091 + 5 H -2.321284 -2.761831 1.727430 -0.001161 0.007571 -0.007833 + 6 C 2.369997 -1.358864 0.243526 -0.025106 0.008647 0.075659 + 7 H 2.475452 -2.786393 1.693320 0.003593 0.022767 0.013425 + 8 H 4.116307 -0.276854 0.111053 0.002404 -0.002360 -0.002834 + 9 H 1.403530 -1.126720 -2.378051 -0.049503 0.052054 -0.045825 + 10 C 0.203128 2.548823 -0.413321 0.001442 -0.014131 -0.020769 + 11 H -1.362281 3.770043 -0.013928 0.012625 -0.002927 0.013417 + 12 H 2.022739 3.491028 -0.532747 -0.000939 -0.000905 0.000331 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.24387470115337 + neb: final energy -156.24387619888614 neb: running bead 5 NWChem DFT Module @@ -12703,6 +20011,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -12719,9 +20037,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -12750,7 +20068,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -12762,322 +20080,579 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 79.0 - Time prior to 1st pass: 79.0 + Time after variat. SCF: 15.7 + Time prior to 1st pass: 15.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.963D+05 #integrals = 8.917D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -155.8138265647 -2.77D+02 3.99D-02 1.08D+00 79.6 - d= 0,ls=0.0,diis 2 -156.1448062498 -3.31D-01 2.78D-02 1.13D-01 79.9 - d= 0,ls=0.0,diis 3 -156.0568973486 8.79D-02 1.46D-02 7.92D-01 80.2 - d= 0,ls=0.0,diis 4 -156.1812242751 -1.24D-01 3.77D-03 1.63D-02 80.5 - d= 0,ls=0.0,diis 5 -156.1827759428 -1.55D-03 1.98D-03 1.22D-02 80.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1848344707 -2.06D-03 1.14D-03 7.72D-04 81.0 - d= 0,ls=0.0,diis 7 -156.1849955966 -1.61D-04 5.85D-04 7.92D-05 81.3 - d= 0,ls=0.0,diis 8 -156.1849205616 7.50D-05 4.67D-04 5.59D-04 81.6 - d= 0,ls=0.0,diis 9 -156.1850071579 -8.66D-05 5.33D-05 1.27D-05 81.9 - d= 0,ls=0.0,diis 10 -156.1850087852 -1.63D-06 2.04D-05 1.08D-07 82.2 - d= 0,ls=0.0,diis 11 -156.1850088009 -1.57D-08 9.13D-06 1.65D-07 82.5 + d= 0,ls=0.0,diis 1 -155.8138093847 -2.77D+02 3.99D-02 1.08D+00 15.8 + d= 0,ls=0.0,diis 2 -156.1448151590 -3.31D-01 2.78D-02 1.13D-01 15.8 + d= 0,ls=0.0,diis 3 -156.0569539422 8.79D-02 1.46D-02 7.91D-01 15.8 + d= 0,ls=0.0,diis 4 -156.1812262524 -1.24D-01 3.77D-03 1.63D-02 15.9 + d= 0,ls=0.0,diis 5 -156.1827764984 -1.55D-03 1.98D-03 1.22D-02 15.9 + d= 0,ls=0.0,diis 6 -156.1848352787 -2.06D-03 1.14D-03 7.71D-04 15.9 + d= 0,ls=0.0,diis 7 -156.1849962242 -1.61D-04 1.64D-04 7.92D-05 16.0 + d= 0,ls=0.0,diis 8 -156.1850075559 -1.13D-05 7.19D-05 1.19D-05 16.0 + d= 0,ls=0.0,diis 9 -156.1850094450 -1.89D-06 6.40D-06 5.54D-08 16.1 + d= 0,ls=0.0,diis 10 -156.1850094546 -9.53D-09 2.15D-06 6.33D-09 16.1 - Total DFT energy = -156.185008800871 - One electron energy = -449.087871177670 - Coulomb energy = 195.788001594382 - Exchange-Corr. energy = -24.570214481128 - Nuclear repulsion energy = 121.685075263545 + Total DFT energy = -156.185009454562 + One electron energy = -449.088517593178 + Coulomb energy = 195.788376179365 + Exchange-Corr. energy = -24.570240701155 + Nuclear repulsion energy = 121.685372660406 - Numeric. integr. density = 31.999991865569 + Numeric. integr. density = 31.999991860683 - Total iterative time = 3.5s + Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.015781D+01 + MO Center= 8.2D-02, -7.7D-03, 4.1D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986513 2 C s 11 0.114733 2 C s + 15 -0.110545 2 C s 45 0.031513 10 C s + 30 0.028957 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011887D+01 + MO Center= -1.0D+00, -7.3D-01, 1.5D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.939038 1 C s 25 -0.301905 6 C s + 2 0.108027 1 C s 6 -0.093886 1 C s + 26 -0.034716 6 C s 30 0.030140 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011815D+01 + MO Center= 1.0D+00, -7.2D-01, 2.1D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.938301 6 C s 1 0.301592 1 C s + 26 0.102425 6 C s 30 -0.075166 6 C s + 2 0.032625 1 C s + Vector 4 Occ=2.000000D+00 E=-1.007181D+01 MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985579 10 C s + 40 0.985579 10 C s 41 0.107481 10 C s + 45 -0.081573 10 C s - Vector 5 Occ=2.000000D+00 E=-8.418993D-01 + Vector 5 Occ=2.000000D+00 E=-8.419022D-01 MO Center= 1.7D-01, -1.1D-01, -2.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.450571 2 C s 6 0.188787 1 C s - 30 0.180013 6 C s 10 -0.177384 2 C s - 11 0.170789 2 C s + 15 0.450567 2 C s 6 0.188786 1 C s + 30 0.180019 6 C s 10 -0.177383 2 C s + 11 0.170788 2 C s 45 0.121173 10 C s + 26 0.111410 6 C s 25 -0.106161 6 C s + 41 0.091446 10 C s 2 0.089258 1 C s - Vector 6 Occ=2.000000D+00 E=-7.064475D-01 + Vector 6 Occ=2.000000D+00 E=-7.064497D-01 MO Center= -6.8D-01, -5.7D-01, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558807 1 C s 30 -0.240766 6 C s - 1 -0.185403 1 C s 2 0.176319 1 C s - 12 -0.165684 2 C px + 6 0.558804 1 C s 30 -0.240778 6 C s + 1 -0.185402 1 C s 2 0.176319 1 C s + 12 -0.165685 2 C px 19 0.111855 3 H s + 21 0.110600 4 H s 23 0.107932 5 H s + 45 -0.094555 10 C s 25 0.091971 6 C s - Vector 7 Occ=2.000000D+00 E=-6.637586D-01 + Vector 7 Occ=2.000000D+00 E=-6.637621D-01 MO Center= 4.2D-01, 3.3D-01, 3.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.399246 10 C s 30 0.377072 6 C s - 13 -0.212314 2 C py 41 -0.164672 10 C s - 40 0.161659 10 C s + 45 -0.399243 10 C s 30 0.377076 6 C s + 13 -0.212312 2 C py 41 -0.164673 10 C s + 40 0.161660 10 C s 26 0.134683 6 C s + 25 -0.133221 6 C s 34 0.100462 7 H s + 49 -0.100674 11 H s 51 -0.085243 12 H s - Vector 8 Occ=2.000000D+00 E=-5.311036D-01 + Vector 8 Occ=2.000000D+00 E=-5.311086D-01 MO Center= 4.6D-01, -5.4D-03, 1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475609 2 C s 30 -0.314889 6 C s - 45 -0.293785 10 C s 27 -0.173245 6 C px - 6 -0.165666 1 C s + 15 0.475602 2 C s 30 -0.314884 6 C s + 45 -0.293783 10 C s 27 -0.173254 6 C px + 6 -0.165670 1 C s 3 0.136183 1 C px + 43 -0.133379 10 C py 34 -0.122606 7 H s + 36 -0.122110 8 H s 10 -0.105814 2 C s - Vector 9 Occ=2.000000D+00 E=-4.768797D-01 - MO Center= 3.9D-03, -3.2D-01, 2.7D-03, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.768830D-01 + MO Center= 3.9D-03, -3.2D-01, 2.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.173435 2 C px 3 0.165778 1 C px - 16 -0.159309 2 C px + 12 -0.173431 2 C px 3 0.165779 1 C px + 16 -0.159306 2 C px 28 -0.147927 6 C py + 29 0.147652 6 C pz 14 0.138935 2 C pz + 6 -0.136192 1 C s 42 -0.135383 10 C px + 19 -0.133849 3 H s 34 0.128160 7 H s - Vector 10 Occ=2.000000D+00 E=-4.501084D-01 - MO Center= 2.4D-02, 7.9D-02, 8.7D-02, r^2= 3.4D+00 + Vector 10 Occ=2.000000D+00 E=-4.501111D-01 + MO Center= 2.4D-02, 8.0D-02, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.211463 1 C py 27 0.203707 6 C px - 45 -0.191592 10 C s 43 -0.189883 10 C py - 13 0.181738 2 C py + 4 0.211459 1 C py 27 0.203711 6 C px + 45 -0.191598 10 C s 43 -0.189890 10 C py + 13 0.181740 2 C py 8 0.147826 1 C py + 17 0.144643 2 C py 51 -0.136768 12 H s + 23 -0.133352 5 H s 12 -0.126396 2 C px - Vector 11 Occ=2.000000D+00 E=-4.354225D-01 + Vector 11 Occ=2.000000D+00 E=-4.354244D-01 MO Center= -5.8D-01, -4.2D-01, 4.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.283266 1 C pz 9 0.215779 1 C pz - 19 -0.157122 3 H s 28 0.154639 6 C py + 5 0.283270 1 C pz 9 0.215779 1 C pz + 19 -0.157122 3 H s 28 0.154640 6 C py + 20 -0.140407 3 H s 14 0.125892 2 C pz + 12 0.122279 2 C px 23 0.119991 5 H s + 21 0.105997 4 H s 32 0.104033 6 C py - Vector 12 Occ=2.000000D+00 E=-3.795280D-01 + Vector 12 Occ=2.000000D+00 E=-3.795281D-01 MO Center= -6.9D-01, -2.2D-01, 1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.248921 1 C py 13 -0.209301 2 C py - 43 0.207477 10 C py 21 0.204168 4 H s - 8 0.202236 1 C py 22 0.198450 4 H s - 27 -0.174813 6 C px 3 -0.157881 1 C px - 23 -0.151275 5 H s + 4 0.248929 1 C py 13 -0.209303 2 C py + 43 0.207483 10 C py 21 0.204172 4 H s + 8 0.202242 1 C py 22 0.198452 4 H s + 27 -0.174796 6 C px 3 -0.157876 1 C px + 23 -0.151268 5 H s 24 -0.148670 5 H s - Vector 13 Occ=2.000000D+00 E=-3.696767D-01 + Vector 13 Occ=2.000000D+00 E=-3.696812D-01 MO Center= 4.3D-01, -1.4D-01, 6.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.174345 6 C pz 36 -0.165576 8 H s - 42 0.163391 10 C px 27 -0.157677 6 C px - 37 -0.156287 8 H s 33 0.154036 6 C pz - 3 -0.150250 1 C px + 29 0.174339 6 C pz 36 -0.165583 8 H s + 42 0.163385 10 C px 27 -0.157687 6 C px + 37 -0.156293 8 H s 33 0.154031 6 C pz + 3 -0.150274 1 C px 34 0.149322 7 H s + 43 -0.143813 10 C py 13 0.135980 2 C py - Vector 14 Occ=2.000000D+00 E=-3.520351D-01 + Vector 14 Occ=2.000000D+00 E=-3.520364D-01 MO Center= 1.6D-01, -3.0D-01, -1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.239628 9 H s 28 0.236361 6 C py - 14 0.202292 2 C pz 5 -0.187437 1 C pz - 18 0.182556 2 C pz 32 0.180041 6 C py - 9 -0.160461 1 C pz 38 -0.150980 9 H s + 39 -0.239640 9 H s 28 0.236363 6 C py + 14 0.202306 2 C pz 5 -0.187453 1 C pz + 18 0.182569 2 C pz 32 0.180047 6 C py + 9 -0.160474 1 C pz 38 -0.150990 9 H s + 19 0.145263 3 H s 35 -0.143295 7 H s - Vector 15 Occ=2.000000D+00 E=-3.461761D-01 + Vector 15 Occ=2.000000D+00 E=-3.461796D-01 MO Center= 7.2D-02, 6.2D-01, -8.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.266833 10 C px 52 0.222833 12 H s - 46 0.213753 10 C px 51 0.202607 12 H s - 12 -0.193497 2 C px 3 0.188780 1 C px - 4 0.155810 1 C py + 42 0.266855 10 C px 52 0.222836 12 H s + 46 0.213768 10 C px 51 0.202616 12 H s + 12 -0.193507 2 C px 3 0.188775 1 C px + 4 0.155819 1 C py 7 0.148070 1 C px + 49 -0.146471 11 H s 6 0.142370 1 C s - Vector 16 Occ=2.000000D+00 E=-1.555026D-01 + Vector 16 Occ=2.000000D+00 E=-1.555061D-01 MO Center= 5.6D-01, 3.7D-01, -2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.459618 10 C pz 33 -0.367933 6 C pz - 44 0.350374 10 C pz 29 -0.238992 6 C pz - 32 -0.214786 6 C py 28 -0.188160 6 C py - 39 0.176979 9 H s 18 0.162175 2 C pz + 48 0.459605 10 C pz 33 -0.367927 6 C pz + 44 0.350370 10 C pz 29 -0.238990 6 C pz + 32 -0.214793 6 C py 28 -0.188166 6 C py + 39 0.177001 9 H s 18 0.162201 2 C pz + 30 0.106805 6 C s 14 0.098484 2 C pz - Vector 17 Occ=0.000000D+00 E=-5.367398D-02 + Vector 17 Occ=0.000000D+00 E=-5.367559D-02 MO Center= 7.2D-01, -4.0D-01, -7.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.899158 9 H s 33 0.378802 6 C pz - 30 -0.335451 6 C s 38 0.273317 9 H s - 29 0.261745 6 C pz 18 0.200619 2 C pz - 32 0.194086 6 C py 45 -0.178894 10 C s - 15 -0.162483 2 C s 20 0.161205 3 H s + 39 0.899147 9 H s 33 0.378810 6 C pz + 30 -0.335481 6 C s 38 0.273316 9 H s + 29 0.261751 6 C pz 18 0.200580 2 C pz + 32 0.194103 6 C py 45 -0.178899 10 C s + 15 -0.162476 2 C s 20 0.161190 3 H s - Vector 18 Occ=0.000000D+00 E= 3.371038D-02 + Vector 18 Occ=0.000000D+00 E= 3.371085D-02 MO Center= 1.3D-01, 1.8D-01, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.742425 2 C pz 48 -0.482717 10 C pz - 20 0.411623 3 H s 14 0.387310 2 C pz - 39 0.375335 9 H s 30 0.310554 6 C s - 45 0.298100 10 C s 15 -0.271825 2 C s - 44 -0.241391 10 C pz 33 -0.234595 6 C pz + 18 0.742439 2 C pz 48 -0.482732 10 C pz + 20 0.411633 3 H s 14 0.387314 2 C pz + 39 0.375398 9 H s 30 0.310551 6 C s + 45 0.298074 10 C s 15 -0.271866 2 C s + 44 -0.241396 10 C pz 33 -0.234547 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.336876D-01 + Vector 19 Occ=0.000000D+00 E= 1.336878D-01 MO Center= -2.3D-01, -2.9D-01, 2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.561871 1 C s 24 -0.871929 5 H s - 22 -0.863965 4 H s 37 -0.800664 8 H s - 30 0.713018 6 C s 52 -0.613412 12 H s - 20 -0.564128 3 H s 31 0.506445 6 C px - 45 0.502696 10 C s 35 -0.464013 7 H s + 6 1.561822 1 C s 24 -0.871921 5 H s + 22 -0.863934 4 H s 37 -0.800724 8 H s + 30 0.713082 6 C s 52 -0.613403 12 H s + 20 -0.564104 3 H s 31 0.506472 6 C px + 45 0.502674 10 C s 35 -0.464048 7 H s - Vector 20 Occ=0.000000D+00 E= 1.646866D-01 + Vector 20 Occ=0.000000D+00 E= 1.646842D-01 MO Center= 2.7D-01, -7.2D-01, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.043176 7 H s 24 0.924229 5 H s - 37 -0.877158 8 H s 8 0.859351 1 C py - 32 0.666315 6 C py 22 -0.571259 4 H s - 33 -0.529981 6 C pz 15 -0.359901 2 C s - 52 -0.350171 12 H s 31 0.285807 6 C px + 35 1.043232 7 H s 24 0.924246 5 H s + 37 -0.877153 8 H s 8 0.859328 1 C py + 32 0.666341 6 C py 22 -0.571294 4 H s + 33 -0.530016 6 C pz 15 -0.359855 2 C s + 52 -0.350130 12 H s 31 0.285794 6 C px - Vector 21 Occ=0.000000D+00 E= 1.718887D-01 + Vector 21 Occ=0.000000D+00 E= 1.718898D-01 MO Center= -7.7D-01, 2.4D-01, 2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.106591 4 H s 7 0.889050 1 C px - 50 0.851206 11 H s 24 -0.794825 5 H s - 52 -0.718131 12 H s 46 0.666440 10 C px - 8 -0.465994 1 C py 37 -0.356344 8 H s - 15 -0.328550 2 C s 31 0.308071 6 C px + 22 1.106620 4 H s 7 0.889075 1 C px + 50 0.851190 11 H s 24 -0.794724 5 H s + 52 -0.718147 12 H s 46 0.666439 10 C px + 8 -0.465946 1 C py 37 -0.356449 8 H s + 15 -0.328561 2 C s 31 0.308121 6 C px - Vector 22 Occ=0.000000D+00 E= 1.852731D-01 + Vector 22 Occ=0.000000D+00 E= 1.852709D-01 MO Center= -8.0D-02, -7.3D-01, 4.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.800981 1 C s 30 -1.169581 6 C s - 20 -1.119082 3 H s 35 0.974026 7 H s - 37 0.711721 8 H s 24 -0.594976 5 H s - 15 -0.513538 2 C s 22 -0.470293 4 H s - 45 -0.459670 10 C s 50 0.458375 11 H s + 6 1.800998 1 C s 30 -1.169752 6 C s + 20 -1.118986 3 H s 35 0.974120 7 H s + 37 0.711790 8 H s 24 -0.595120 5 H s + 15 -0.513456 2 C s 22 -0.470285 4 H s + 45 -0.459513 10 C s 50 0.458271 11 H s - Vector 23 Occ=0.000000D+00 E= 2.068241D-01 + Vector 23 Occ=0.000000D+00 E= 2.068238D-01 MO Center= -3.7D-01, -7.2D-01, -4.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -1.379074 6 C s 20 1.301187 3 H s - 9 1.090769 1 C pz 15 0.819989 2 C s - 35 0.701678 7 H s 24 -0.695324 5 H s - 37 0.688161 8 H s 22 -0.631963 4 H s - 45 0.453950 10 C s 52 -0.378040 12 H s + 30 -1.379098 6 C s 20 1.301195 3 H s + 9 1.090699 1 C pz 15 0.820104 2 C s + 35 0.701645 7 H s 24 -0.695192 5 H s + 37 0.688133 8 H s 22 -0.631781 4 H s + 45 0.454364 10 C s 52 -0.378301 12 H s - Vector 24 Occ=0.000000D+00 E= 2.126133D-01 - MO Center= -1.3D-03, 9.4D-01, -3.8D-02, r^2= 5.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.126164D-01 + MO Center= -1.6D-03, 9.4D-01, -3.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.886010 10 C s 52 -1.152239 12 H s - 50 -1.048071 11 H s 30 -0.771303 6 C s - 9 -0.653358 1 C pz 20 -0.652885 3 H s - 22 0.578767 4 H s 24 0.518416 5 H s - 37 0.460990 8 H s 17 -0.402624 2 C py + 45 1.885988 10 C s 52 -1.152214 12 H s + 50 -1.048040 11 H s 30 -0.770977 6 C s + 9 -0.653551 1 C pz 20 -0.653105 3 H s + 22 0.578892 4 H s 24 0.518565 5 H s + 37 0.460827 8 H s 17 -0.402599 2 C py - Vector 25 Occ=0.000000D+00 E= 2.517919D-01 + Vector 25 Occ=0.000000D+00 E= 2.517912D-01 MO Center= 2.9D-01, 9.5D-02, 2.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.062683 7 H s 37 -0.955834 8 H s - 15 0.904385 2 C s 8 -0.851183 1 C py - 50 -0.840704 11 H s 52 0.831542 12 H s - 22 0.775169 4 H s 32 0.774664 6 C py - 46 -0.702766 10 C px 24 -0.611526 5 H s + 35 1.062598 7 H s 37 -0.955825 8 H s + 15 0.904570 2 C s 8 -0.851237 1 C py + 50 -0.840684 11 H s 52 0.831560 12 H s + 22 0.775187 4 H s 32 0.774615 6 C py + 46 -0.702743 10 C px 24 -0.611484 5 H s - Vector 26 Occ=0.000000D+00 E= 2.628507D-01 + Vector 26 Occ=0.000000D+00 E= 2.628536D-01 MO Center= -4.6D-01, 5.8D-02, 1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.725648 2 C s 6 -1.151125 1 C s - 7 -1.147502 1 C px 50 0.972287 11 H s - 30 -0.803982 6 C s 46 0.789463 10 C px - 45 -0.774613 10 C s 31 0.761081 6 C px - 16 -0.518307 2 C px 52 -0.490569 12 H s + 15 2.725667 2 C s 6 -1.151062 1 C s + 7 -1.147482 1 C px 50 0.972385 11 H s + 30 -0.804041 6 C s 46 0.789480 10 C px + 45 -0.774670 10 C s 31 0.761111 6 C px + 16 -0.518187 2 C px 52 -0.490563 12 H s - Vector 27 Occ=0.000000D+00 E= 3.738837D-01 + Vector 27 Occ=0.000000D+00 E= 3.738820D-01 MO Center= 5.8D-01, 2.4D-02, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.555692 2 C px 15 2.256272 2 C s - 30 -1.881059 6 C s 32 -1.483746 6 C py - 45 -1.222729 10 C s 31 1.158055 6 C px - 47 1.132022 10 C py 46 -1.121111 10 C px - 6 0.941157 1 C s 7 0.916699 1 C px + 16 2.555782 2 C px 15 2.256063 2 C s + 30 -1.881069 6 C s 32 -1.483693 6 C py + 45 -1.222605 10 C s 31 1.158124 6 C px + 47 1.131895 10 C py 46 -1.121193 10 C px + 6 0.941224 1 C s 7 0.916723 1 C px - Vector 28 Occ=0.000000D+00 E= 4.291591D-01 + Vector 28 Occ=0.000000D+00 E= 4.291615D-01 MO Center= 3.5D-01, 5.8D-01, -1.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.925242 2 C py 45 -2.284137 10 C s - 47 2.288362 10 C py 31 -1.720700 6 C px - 30 1.376228 6 C s 16 -0.997443 2 C px - 15 0.871028 2 C s 37 0.840710 8 H s - 18 -0.774664 2 C pz 52 -0.717096 12 H s + 17 2.925304 2 C py 45 -2.284255 10 C s + 47 2.288494 10 C py 31 -1.720573 6 C px + 30 1.376023 6 C s 16 -0.997235 2 C px + 15 0.871333 2 C s 37 0.840723 8 H s + 18 -0.774641 2 C pz 52 -0.717106 12 H s - Vector 29 Occ=0.000000D+00 E= 6.460990D-01 + Vector 29 Occ=0.000000D+00 E= 6.460968D-01 MO Center= -3.0D-01, -4.8D-01, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.506694 1 C py 7 0.479607 1 C px - 27 0.473437 6 C px 31 -0.447594 6 C px - 21 0.400513 4 H s 4 0.367159 1 C py - 3 -0.361937 1 C px 23 -0.341655 5 H s - 43 -0.327669 10 C py 47 0.236971 10 C py + 8 -0.506700 1 C py 7 0.479585 1 C px + 27 0.473452 6 C px 31 -0.447643 6 C px + 21 0.400504 4 H s 4 0.367157 1 C py + 3 -0.361941 1 C px 23 -0.341651 5 H s + 43 -0.327665 10 C py 47 0.236965 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.734204D-01 + MO Center= -4.2D-01, -2.7D-01, -7.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.707269 1 C px 9 -0.618944 1 C pz + 32 -0.610748 6 C py 3 -0.516755 1 C px + 46 -0.516791 10 C px 28 0.399707 6 C py + 39 0.386526 9 H s 17 0.360605 2 C py + 42 0.361160 10 C px 5 0.358724 1 C pz + + Vector 31 Occ=0.000000D+00 E= 7.112642D-01 + MO Center= -6.3D-01, -4.0D-01, 2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.740092 1 C px 9 0.674516 1 C pz + 8 0.645257 1 C py 3 -0.452043 1 C px + 15 -0.427822 2 C s 19 0.418138 3 H s + 14 -0.397154 2 C pz 4 -0.390617 1 C py + 5 -0.362831 1 C pz 16 0.330351 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.464099D-01 + MO Center= 4.3D-01, -2.3D-01, -1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.927102 9 H s 31 0.640027 6 C px + 18 0.605028 2 C pz 16 -0.562259 2 C px + 14 -0.518599 2 C pz 38 -0.446341 9 H s + 7 -0.435177 1 C px 27 -0.424875 6 C px + 47 0.416206 10 C py 15 0.372573 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.691793D-01 + MO Center= 5.9D-01, -3.2D-01, 1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.758155 1 C pz 33 -0.684579 6 C pz + 39 -0.665133 9 H s 29 0.621803 6 C pz + 28 0.437851 6 C py 38 0.421968 9 H s + 32 -0.407776 6 C py 18 -0.359215 2 C pz + 19 0.316175 3 H s 51 0.309696 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.943818D-01 + MO Center= 4.6D-01, 1.5D-01, -7.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.891615 2 C py 33 -0.586637 6 C pz + 44 -0.577137 10 C pz 9 -0.572505 1 C pz + 29 0.456066 6 C pz 8 -0.416569 1 C py + 45 -0.417834 10 C s 7 0.411916 1 C px + 18 0.372763 2 C pz 48 0.367548 10 C pz + + Vector 35 Occ=0.000000D+00 E= 8.026706D-01 + MO Center= 4.3D-01, 7.1D-01, -2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.998912 10 C pz 44 -0.797688 10 C pz + 18 -0.728952 2 C pz 33 0.718482 6 C pz + 17 -0.430859 2 C py 29 -0.412808 6 C pz + 15 0.376169 2 C s 14 0.340529 2 C pz + 47 0.301092 10 C py 31 0.276178 6 C px + + Vector 36 Occ=0.000000D+00 E= 8.578568D-01 + MO Center= 4.0D-01, 9.1D-02, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.113560 2 C px 31 0.839012 6 C px + 12 -0.622518 2 C px 17 -0.555429 2 C py + 47 -0.513137 10 C py 49 0.457300 11 H s + 7 0.448704 1 C px 36 -0.409241 8 H s + 33 0.394809 6 C pz 34 -0.391781 7 H s + + Vector 37 Occ=0.000000D+00 E= 8.674266D-01 + MO Center= -7.2D-02, 4.5D-01, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.966327 10 C py 16 0.806217 2 C px + 17 0.720090 2 C py 7 0.690006 1 C px + 18 -0.578557 2 C pz 43 -0.508813 10 C py + 13 -0.506098 2 C py 51 -0.474517 12 H s + 12 -0.434378 2 C px 8 0.424035 1 C py + + Vector 38 Occ=0.000000D+00 E= 9.208899D-01 + MO Center= -1.9D-01, -3.4D-01, -8.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.260865 2 C px 17 -1.241053 2 C py + 8 1.096686 1 C py 30 -1.038237 6 C s + 45 0.958114 10 C s 9 -0.893605 1 C pz + 18 0.788763 2 C pz 24 0.747195 5 H s + 7 -0.698989 1 C px 46 -0.673986 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.541020D-01 + MO Center= -6.8D-02, -1.3D-01, -1.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.606609 2 C py 8 -1.131272 1 C py + 45 -1.048058 10 C s 22 0.706425 4 H s + 30 0.683569 6 C s 39 -0.631820 9 H s + 7 0.607707 1 C px 32 -0.556131 6 C py + 37 0.558853 8 H s 6 0.527357 1 C s + + Vector 40 Occ=0.000000D+00 E= 1.005076D+00 + MO Center= 3.4D-01, -2.4D-01, 5.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.119943 2 C px 32 -1.111377 6 C py + 37 1.023552 8 H s 35 -0.834161 7 H s + 8 0.778441 1 C py 9 0.764435 1 C pz + 46 -0.756058 10 C px 20 0.741321 3 H s + 6 0.720641 1 C s 31 -0.664172 6 C px + + Vector 41 Occ=0.000000D+00 E= 1.051691D+00 + MO Center= -2.5D-01, -6.0D-01, -1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.089213 3 H s 32 0.945795 6 C py + 35 0.920170 7 H s 16 -0.818607 2 C px + 9 0.729444 1 C pz 19 -0.717504 3 H s + 46 0.703483 10 C px 6 -0.654671 1 C s + 17 -0.562952 2 C py 37 -0.537717 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.067240D+00 + MO Center= -2.0D-01, 3.4D-01, 1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.597344 10 C px 50 1.161650 11 H s + 52 -1.054730 12 H s 24 0.982219 5 H s + 42 -0.734648 10 C px 16 -0.628761 2 C px + 35 -0.619461 7 H s 8 0.612109 1 C py + 37 0.608594 8 H s 23 -0.524897 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.088976D+00 + MO Center= -4.4D-01, -4.8D-01, 2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.880745 5 H s 46 0.850359 10 C px + 24 -0.818351 5 H s 52 -0.786338 12 H s + 32 -0.665103 6 C py 31 -0.594140 6 C px + 37 0.561515 8 H s 20 0.555370 3 H s + 50 0.523721 11 H s 42 -0.498785 10 C px + + Vector 44 Occ=0.000000D+00 E= 1.093634D+00 + MO Center= -1.2D+00, -1.0D-01, 1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.004547 4 H s 22 -0.998687 4 H s + 46 -0.717870 10 C px 17 0.667408 2 C py + 20 0.508437 3 H s 45 -0.438977 10 C s + 19 -0.376660 3 H s 18 0.333094 2 C pz + 38 0.310904 9 H s 51 0.307504 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.137430D+00 + MO Center= 1.2D+00, 3.7D-01, 7.0D-04, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.245810 10 C py 17 1.037371 2 C py + 16 -0.953229 2 C px 31 -0.951807 6 C px + 32 0.942264 6 C py 37 0.946817 8 H s + 52 -0.809990 12 H s 36 -0.786989 8 H s + 35 0.780023 7 H s 50 -0.725841 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.153540D+00 + MO Center= -4.2D-01, -3.3D-01, 1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.140126 2 C px 7 0.908183 1 C px + 22 0.811521 4 H s 31 0.719032 6 C px + 24 0.676303 5 H s 47 0.628550 10 C py + 35 -0.569893 7 H s 15 0.554619 2 C s + 9 -0.545648 1 C pz 34 0.521816 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.224252D+00 + MO Center= 3.1D-01, -1.3D-01, 1.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.305714 2 C py 45 -1.873782 10 C s + 31 -1.280696 6 C px 30 1.272523 6 C s + 47 1.041153 10 C py 46 0.926154 10 C px + 32 -0.918082 6 C py 18 -0.798605 2 C pz + 13 -0.672080 2 C py 34 -0.645722 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.469151D+00 + MO Center= -3.1D-02, 2.1D-01, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.696574 2 C px 46 -1.875950 10 C px + 30 -1.815266 6 C s 6 1.556635 1 C s + 32 -1.032784 6 C py 17 0.992268 2 C py + 45 -0.880542 10 C s 7 0.695116 1 C px + 12 -0.694486 2 C px 8 0.676999 1 C py + + Vector 49 Occ=0.000000D+00 E= 1.498703D+00 + MO Center= 2.5D-01, 3.2D-01, -9.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.112760 10 C s 6 1.551097 1 C s + 41 -1.205603 10 C s 26 -0.974173 6 C s + 30 0.975963 6 C s 16 0.833949 2 C px + 50 -0.692098 11 H s 2 -0.663905 1 C s + 18 -0.598529 2 C pz 46 -0.518157 10 C px + + Vector 50 Occ=0.000000D+00 E= 1.668467D+00 + MO Center= 8.4D-01, 8.8D-02, 1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.801882 6 C s 45 -2.716306 10 C s + 17 1.645840 2 C py 26 -1.544101 6 C s + 41 1.177354 10 C s 16 -1.127679 2 C px + 15 -0.783687 2 C s 31 -0.769191 6 C px + 47 0.590468 10 C py 18 -0.555364 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.886349D+00 + MO Center= -4.0D-01, -2.0D-01, 9.3D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.098287 1 C s 45 -2.888779 10 C s + 16 2.686777 2 C px 30 -2.588731 6 C s + 15 2.426428 2 C s 2 -1.558312 1 C s + 17 1.404047 2 C py 47 0.950720 10 C py + 32 -0.838076 6 C py 41 0.833191 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.079580D+00 + MO Center= -2.6D-01, -2.2D-01, -1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.247430 2 C s 6 -3.285219 1 C s + 45 -2.020809 10 C s 11 -1.821733 2 C s + 30 -1.259589 6 C s 2 1.189112 1 C s + 47 0.728301 10 C py 7 -0.658912 1 C px + 38 -0.495881 9 H s 18 -0.475350 2 C pz center of mass -------------- - x = 0.07916811 y = -0.09084807 z = 0.04028310 + x = 0.07916663 y = -0.09084878 z = 0.04027427 moments of inertia (a.u.) ------------------ - 188.315452343862 -14.527764734657 -1.280448450561 - -14.527764734657 216.766819923834 35.743002771696 - -1.280448450561 35.743002771696 359.551956494980 + 188.314531464104 -14.528213483233 -1.280104084663 + -14.528213483233 216.765561358091 35.741870545817 + -1.280104084663 35.741870545817 359.550788881931 Multipole analysis of the density --------------------------------- @@ -13086,19 +20661,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.179361 -1.076157 -1.076157 1.972953 - 1 0 1 0 -0.409615 1.527619 1.527619 -3.464854 - 1 0 0 1 -0.012092 -0.511262 -0.511262 1.010432 + 1 1 0 0 -0.179446 -1.076181 -1.076181 1.972915 + 1 0 1 0 -0.409444 1.527714 1.527714 -3.464872 + 1 0 0 1 -0.012123 -0.511165 -0.511165 1.010207 - 2 2 0 0 -19.346275 -72.779276 -72.779276 126.212278 - 2 1 1 0 0.749545 -4.805495 -4.805495 10.360534 - 2 1 0 1 -0.124054 -0.140661 -0.140661 0.157268 - 2 0 2 0 -21.211403 -63.806203 -63.806203 106.401004 - 2 0 1 1 -0.001915 10.897557 10.897557 -21.797029 - 2 0 0 2 -20.099141 -19.686067 -19.686067 19.272992 + 2 2 0 0 -19.346402 -72.779053 -72.779053 126.211704 + 2 1 1 0 0.749732 -4.805543 -4.805543 10.360819 + 2 1 0 1 -0.124018 -0.140567 -0.140567 0.157117 + 2 0 2 0 -21.211215 -63.805881 -63.805881 106.400547 + 2 0 1 1 -0.002102 10.897158 10.897158 -21.796418 + 2 0 0 2 -20.098965 -19.685862 -19.685862 19.272759 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -13119,28 +20755,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.355291 -1.381696 0.277784 -0.000445 -0.003271 -0.009800 - 2 C 0.155337 -0.014213 0.077951 0.049804 -0.042162 0.018622 - 3 H -2.836802 -2.239177 -1.498097 0.003079 0.007069 0.012077 - 4 H -3.862866 -0.106169 0.781803 0.005838 -0.008829 -0.002078 - 5 H -2.289459 -2.861151 1.679741 -0.002072 0.008148 -0.008250 - 6 C 2.377890 -1.350893 0.417435 -0.058398 0.033690 0.032506 - 7 H 2.452819 -2.832449 1.800153 0.002520 0.020473 0.008357 - 8 H 4.134566 -0.292358 0.279640 0.002191 -0.001281 -0.001915 - 9 H 1.129201 -0.643160 -2.522543 -0.021093 0.027333 -0.050793 - 10 C 0.233613 2.477828 -0.564867 0.005171 -0.038594 -0.012349 - 11 H -1.289912 3.724486 -0.092189 0.014000 -0.002288 0.013700 - 12 H 2.066105 3.398965 -0.667892 -0.000596 -0.000288 -0.000077 + 1 C -2.355288 -1.381697 0.277774 -0.000445 -0.003273 -0.009803 + 2 C 0.155320 -0.014212 0.077919 0.049797 -0.042163 0.018614 + 3 H -2.836796 -2.239178 -1.498099 0.003081 0.007072 0.012079 + 4 H -3.862856 -0.106168 0.781802 0.005839 -0.008829 -0.002077 + 5 H -2.289450 -2.861145 1.679743 -0.002072 0.008147 -0.008249 + 6 C 2.377886 -1.350896 0.417412 -0.058388 0.033691 0.032511 + 7 H 2.452811 -2.832417 1.800181 0.002520 0.020473 0.008356 + 8 H 4.134554 -0.292355 0.279637 0.002188 -0.001284 -0.001915 + 9 H 1.129192 -0.643156 -2.522538 -0.021095 0.027336 -0.050789 + 10 C 0.233625 2.477828 -0.564847 0.005175 -0.038587 -0.012351 + 11 H -1.289893 3.724462 -0.092177 0.014004 -0.002292 0.013701 + 12 H 2.066098 3.398947 -0.667887 -0.000603 -0.000291 -0.000077 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.18500880087112 + neb: final energy -156.18500945456179 neb: running bead 6 NWChem DFT Module @@ -13150,6 +20786,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -13166,9 +20812,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -13197,7 +20843,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -13209,319 +20855,576 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 83.2 - Time prior to 1st pass: 83.2 + Time after variat. SCF: 16.3 + Time prior to 1st pass: 16.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.963D+05 #integrals = 8.936D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1331293840 -2.78D+02 2.09D-02 7.03D-02 84.0 - d= 0,ls=0.0,diis 2 -156.1784514205 -4.53D-02 7.28D-03 7.03D-03 84.3 - d= 0,ls=0.0,diis 3 -156.1815162332 -3.06D-03 4.16D-03 1.49D-02 84.6 - d= 0,ls=0.0,diis 4 -156.1834560244 -1.94D-03 1.76D-03 6.95D-03 84.9 - d= 0,ls=0.0,diis 5 -156.1846421180 -1.19D-03 9.90D-04 4.15D-04 85.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1847481053 -1.06D-04 2.35D-04 6.38D-05 85.5 - d= 0,ls=0.0,diis 7 -156.1847577262 -9.62D-06 6.30D-05 1.98D-06 85.8 - d= 0,ls=0.0,diis 8 -156.1847571991 5.27D-07 5.64D-05 5.34D-06 86.1 - d= 0,ls=0.0,diis 9 -156.1847578514 -6.52D-07 1.93D-05 1.10D-06 86.4 - d= 0,ls=0.0,diis 10 -156.1847580180 -1.67D-07 2.34D-06 6.37D-09 86.7 + d= 0,ls=0.0,diis 1 -156.1331215967 -2.78D+02 2.09D-02 7.03D-02 16.4 + d= 0,ls=0.0,diis 2 -156.1784506655 -4.53D-02 7.28D-03 7.01D-03 16.4 + d= 0,ls=0.0,diis 3 -156.1815356430 -3.08D-03 4.15D-03 1.48D-02 16.5 + d= 0,ls=0.0,diis 4 -156.1834536783 -1.92D-03 1.76D-03 6.96D-03 16.5 + d= 0,ls=0.0,diis 5 -156.1846404420 -1.19D-03 9.90D-04 4.15D-04 16.5 + d= 0,ls=0.0,diis 6 -156.1847463724 -1.06D-04 2.35D-04 6.37D-05 16.6 + d= 0,ls=0.0,diis 7 -156.1847559718 -9.60D-06 2.53D-05 1.98D-06 16.6 + d= 0,ls=0.0,diis 8 -156.1847562176 -2.46D-07 1.16D-05 2.97D-07 16.7 + d= 0,ls=0.0,diis 9 -156.1847562613 -4.37D-08 2.99D-06 1.69D-08 16.7 - Total DFT energy = -156.184758017966 - One electron energy = -449.085974901085 - Coulomb energy = 195.786889925974 - Exchange-Corr. energy = -24.570112247153 - Nuclear repulsion energy = 121.684439204298 + Total DFT energy = -156.184756261285 + One electron energy = -449.086538676870 + Coulomb energy = 195.787225092518 + Exchange-Corr. energy = -24.570132179912 + Nuclear repulsion energy = 121.684689502978 - Numeric. integr. density = 31.999990567795 + Numeric. integr. density = 31.999990568082 - Total iterative time = 3.5s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.015803D+01 + MO Center= 1.0D-01, -4.3D-02, 5.2D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986515 2 C s 11 0.114736 2 C s + 15 -0.110567 2 C s 30 0.031519 6 C s + 45 0.028980 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011892D+01 + MO Center= -1.2D+00, -6.7D-01, 1.3D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.965461 1 C s 40 -0.201973 10 C s + 2 0.110850 1 C s 6 -0.095684 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011788D+01 + MO Center= 8.3D-02, 1.2D+00, -3.6D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.964760 10 C s 1 0.201586 1 C s + 41 0.105490 10 C s 45 -0.077891 10 C s + Vector 4 Occ=2.000000D+00 E=-1.007188D+01 MO Center= 1.3D+00, -7.1D-01, 3.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985579 6 C s + 25 0.985579 6 C s 26 0.107485 6 C s + 30 -0.081582 6 C s - Vector 5 Occ=2.000000D+00 E=-8.419532D-01 + Vector 5 Occ=2.000000D+00 E=-8.419527D-01 MO Center= 8.4D-02, 4.1D-02, -6.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.450902 2 C s 6 0.188938 1 C s + 15 0.450900 2 C s 6 0.188941 1 C s 45 0.179351 10 C s 10 -0.177433 2 C s - 11 0.170838 2 C s + 11 0.170837 2 C s 30 0.121318 6 C s + 41 0.111278 10 C s 40 -0.106004 10 C s + 26 0.091501 6 C s 2 0.089296 1 C s - Vector 6 Occ=2.000000D+00 E=-7.064680D-01 + Vector 6 Occ=2.000000D+00 E=-7.064681D-01 MO Center= -7.8D-01, -3.9D-01, 5.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558949 1 C s 45 -0.239664 10 C s - 1 -0.185448 1 C s 2 0.176367 1 C s + 6 0.558945 1 C s 45 -0.239669 10 C s + 1 -0.185447 1 C s 2 0.176366 1 C s + 12 -0.133684 2 C px 19 0.111891 3 H s + 23 0.110577 5 H s 21 0.108041 4 H s + 13 -0.105548 2 C py 30 -0.095496 6 C s - Vector 7 Occ=2.000000D+00 E=-6.637656D-01 + Vector 7 Occ=2.000000D+00 E=-6.637651D-01 MO Center= 5.6D-01, 8.8D-02, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.399114 6 C s 45 -0.377492 10 C s - 13 -0.177475 2 C py 26 0.164523 6 C s - 25 -0.161528 6 C s + 30 0.399114 6 C s 45 -0.377490 10 C s + 13 -0.177470 2 C py 26 0.164524 6 C s + 25 -0.161529 6 C s 12 0.138519 2 C px + 41 -0.134951 10 C s 40 0.133486 10 C s + 34 0.100742 7 H s 49 -0.100434 11 H s - Vector 8 Occ=2.000000D+00 E=-5.310550D-01 + Vector 8 Occ=2.000000D+00 E=-5.310565D-01 MO Center= 3.0D-01, 2.8D-01, 1.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475986 2 C s 45 -0.315223 10 C s - 30 -0.293861 6 C s 43 -0.201414 10 C py - 6 -0.165717 1 C s + 15 0.475985 2 C s 45 -0.315218 10 C s + 30 -0.293857 6 C s 43 -0.201416 10 C py + 6 -0.165722 1 C s 3 0.123104 1 C px + 49 -0.122227 11 H s 51 -0.122209 12 H s + 27 -0.109642 6 C px 10 -0.105849 2 C s - Vector 9 Occ=2.000000D+00 E=-4.768655D-01 + Vector 9 Occ=2.000000D+00 E=-4.768660D-01 MO Center= -1.8D-01, 6.1D-03, -9.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.186707 10 C px 12 0.166730 2 C px - 16 0.164287 2 C px 3 -0.161623 1 C px + 42 0.186712 10 C px 12 0.166729 2 C px + 16 0.164286 2 C px 3 -0.161620 1 C px + 14 -0.142866 2 C pz 6 0.136109 1 C s + 19 0.134054 3 H s 49 -0.127726 11 H s + 4 -0.127067 1 C py 46 0.119244 10 C px - Vector 10 Occ=2.000000D+00 E=-4.501229D-01 + Vector 10 Occ=2.000000D+00 E=-4.501235D-01 MO Center= 1.3D-01, -1.1D-01, 1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.212917 6 C px 13 0.202646 2 C py - 30 0.191577 6 C s 4 0.186524 1 C py - 43 -0.167327 10 C py 17 0.153851 2 C py + 27 0.212919 6 C px 13 0.202651 2 C py + 30 0.191573 6 C s 4 0.186517 1 C py + 43 -0.167329 10 C py 17 0.153852 2 C py + 3 -0.139354 1 C px 36 0.136548 8 H s + 8 0.134160 1 C py 21 0.132487 4 H s - Vector 11 Occ=2.000000D+00 E=-4.354861D-01 + Vector 11 Occ=2.000000D+00 E=-4.354863D-01 MO Center= -5.9D-01, -4.0D-01, 3.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.279448 1 C pz 9 0.213983 1 C pz - 19 -0.156939 3 H s + 5 0.279450 1 C pz 9 0.213984 1 C pz + 19 -0.156940 3 H s 20 -0.140279 3 H s + 28 0.134260 6 C py 14 0.121550 2 C pz + 21 0.121534 4 H s 12 0.114676 2 C px + 13 0.111353 2 C py 23 0.104434 5 H s - Vector 12 Occ=2.000000D+00 E=-3.795481D-01 + Vector 12 Occ=2.000000D+00 E=-3.795462D-01 MO Center= -5.3D-01, -5.1D-01, 2.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.238628 1 C py 23 -0.204811 5 H s - 24 -0.199003 5 H s 8 0.197949 1 C py - 13 -0.187728 2 C py 43 0.185864 10 C py - 27 -0.170472 6 C px 21 0.150704 4 H s + 4 0.238646 1 C py 23 -0.204817 5 H s + 24 -0.199009 5 H s 8 0.197963 1 C py + 13 -0.187729 2 C py 43 0.185861 10 C py + 27 -0.170467 6 C px 21 0.150710 4 H s + 22 0.148066 4 H s 5 -0.130817 1 C pz - Vector 13 Occ=2.000000D+00 E=-3.694651D-01 + Vector 13 Occ=2.000000D+00 E=-3.694660D-01 MO Center= 1.9D-01, 3.1D-01, -7.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.235133 10 C px 28 -0.202774 6 C py - 46 0.188647 10 C px 4 0.174884 1 C py - 51 0.165652 12 H s 12 -0.160780 2 C px - 52 0.156295 12 H s 49 -0.150359 11 H s + 42 0.235134 10 C px 28 -0.202781 6 C py + 46 0.188650 10 C px 4 0.174866 1 C py + 51 0.165650 12 H s 12 -0.160804 2 C px + 52 0.156290 12 H s 49 -0.150370 11 H s + 34 0.136125 7 H s 35 0.136045 7 H s - Vector 14 Occ=2.000000D+00 E=-3.522786D-01 + Vector 14 Occ=2.000000D+00 E=-3.522778D-01 MO Center= -4.2D-02, 5.5D-02, -2.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.239316 9 H s 5 0.189676 1 C pz - 13 -0.164865 2 C py 9 0.160875 1 C pz - 29 -0.160003 6 C pz 42 -0.156950 10 C px - 38 0.150769 9 H s + 39 0.239320 9 H s 5 0.189677 1 C pz + 13 -0.164872 2 C py 9 0.160875 1 C pz + 29 -0.160000 6 C pz 42 -0.156936 10 C px + 38 0.150773 9 H s 18 -0.148862 2 C pz + 14 -0.145704 2 C pz 19 -0.145997 3 H s - Vector 15 Occ=2.000000D+00 E=-3.462182D-01 + Vector 15 Occ=2.000000D+00 E=-3.462197D-01 MO Center= 6.2D-01, -3.6D-01, 2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.240479 1 C px 37 0.222497 8 H s - 27 0.213527 6 C px 12 -0.206176 2 C px - 36 0.202211 8 H s 7 0.190474 1 C px - 28 0.165089 6 C py + 3 0.240480 1 C px 37 0.222497 8 H s + 27 0.213527 6 C px 12 -0.206173 2 C px + 36 0.202213 8 H s 7 0.190472 1 C px + 28 0.165096 6 C py 32 0.149990 6 C py + 16 -0.148068 2 C px 34 -0.145717 7 H s - Vector 16 Occ=2.000000D+00 E=-1.553450D-01 + Vector 16 Occ=2.000000D+00 E=-1.553418D-01 MO Center= 7.3D-01, 6.5D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.416953 10 C pz 33 0.395721 6 C pz - 44 -0.298082 10 C pz 29 0.289021 6 C pz - 32 0.245378 6 C py 28 0.209131 6 C py - 18 0.179700 2 C pz 39 0.175474 9 H s + 48 -0.416960 10 C pz 33 0.395719 6 C pz + 44 -0.298084 10 C pz 29 0.289017 6 C pz + 32 0.245386 6 C py 28 0.209137 6 C py + 18 0.179694 2 C pz 39 0.175463 9 H s + 14 0.136172 2 C pz 45 0.106459 10 C s - Vector 17 Occ=0.000000D+00 E=-5.390732D-02 + Vector 17 Occ=0.000000D+00 E=-5.390667D-02 MO Center= 3.4D-01, 2.7D-01, -9.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.899231 9 H s 48 0.404498 10 C pz - 45 -0.334101 10 C s 38 0.273549 9 H s - 44 0.266697 10 C pz 18 0.207742 2 C pz - 30 -0.178582 6 C s 15 -0.162910 2 C s - 20 0.161281 3 H s + 39 0.899225 9 H s 48 0.404502 10 C pz + 45 -0.334099 10 C s 38 0.273548 9 H s + 44 0.266698 10 C pz 18 0.207726 2 C pz + 30 -0.178591 6 C s 15 -0.162909 2 C s + 20 0.161277 3 H s 33 0.135405 6 C pz - Vector 18 Occ=0.000000D+00 E= 3.363300D-02 + Vector 18 Occ=0.000000D+00 E= 3.363412D-02 MO Center= 3.4D-01, -2.0D-01, -1.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.742024 2 C pz 33 -0.428779 6 C pz - 20 0.411039 3 H s 14 0.380846 2 C pz - 39 0.374501 9 H s 45 0.312348 10 C s - 30 0.297384 6 C s 15 -0.272034 2 C s - 48 -0.269696 10 C pz 32 -0.252977 6 C py + 18 0.742039 2 C pz 33 -0.428770 6 C pz + 20 0.411050 3 H s 14 0.380850 2 C pz + 39 0.374545 9 H s 45 0.312333 10 C s + 30 0.297372 6 C s 15 -0.272063 2 C s + 48 -0.269687 10 C pz 32 -0.252975 6 C py - Vector 19 Occ=0.000000D+00 E= 1.336947D-01 + Vector 19 Occ=0.000000D+00 E= 1.336964D-01 MO Center= -3.6D-01, -8.2D-02, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.563252 1 C s 22 -0.868961 4 H s - 24 -0.868255 5 H s 52 -0.798786 12 H s - 45 0.711624 10 C s 37 -0.613040 8 H s - 20 -0.565126 3 H s 47 0.507227 10 C py - 30 0.502857 6 C s 50 -0.464588 11 H s + 6 1.563251 1 C s 22 -0.868968 4 H s + 24 -0.868261 5 H s 52 -0.798789 12 H s + 45 0.711635 10 C s 37 -0.613033 8 H s + 20 -0.565124 3 H s 47 0.507228 10 C py + 30 0.502860 6 C s 50 -0.464596 11 H s - Vector 20 Occ=0.000000D+00 E= 1.646572D-01 + Vector 20 Occ=0.000000D+00 E= 1.646589D-01 MO Center= -4.7D-01, 5.9D-01, 7.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.039020 11 H s 22 0.925031 4 H s - 52 -0.879398 12 H s 7 0.825492 1 C px - 46 0.818311 10 C px 24 -0.566500 5 H s - 15 -0.358946 2 C s 37 -0.352266 8 H s - 8 -0.308758 1 C py 31 0.293267 6 C px + 50 1.038986 11 H s 22 0.925165 4 H s + 52 -0.879376 12 H s 7 0.825479 1 C px + 46 0.818291 10 C px 24 -0.566655 5 H s + 15 -0.358891 2 C s 37 -0.352194 8 H s + 8 -0.308916 1 C py 31 0.293255 6 C px - Vector 21 Occ=0.000000D+00 E= 1.719145D-01 + Vector 21 Occ=0.000000D+00 E= 1.719161D-01 MO Center= -2.2D-01, -7.5D-01, 5.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.101920 5 H s 8 1.016945 1 C py - 35 0.855321 7 H s 22 -0.805107 4 H s - 37 -0.714544 8 H s 32 0.554638 6 C py - 33 -0.405448 6 C pz 52 -0.350113 12 H s - 15 -0.335846 2 C s 4 0.271155 1 C py + 24 1.101874 5 H s 8 1.016897 1 C py + 35 0.855326 7 H s 22 -0.804928 4 H s + 37 -0.714620 8 H s 32 0.554646 6 C py + 33 -0.405452 6 C pz 52 -0.350324 12 H s + 15 -0.335870 2 C s 4 0.271145 1 C py - Vector 22 Occ=0.000000D+00 E= 1.852369D-01 + Vector 22 Occ=0.000000D+00 E= 1.852374D-01 MO Center= -5.6D-01, 1.3D-01, -2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.799525 1 C s 45 -1.164837 10 C s - 20 -1.124121 3 H s 50 0.976417 11 H s - 52 0.708945 12 H s 22 -0.582379 4 H s - 47 -0.536676 10 C py 15 -0.513808 2 C s - 24 -0.479680 5 H s 30 -0.460318 6 C s + 6 1.799548 1 C s 45 -1.164871 10 C s + 20 -1.124093 3 H s 50 0.976461 11 H s + 52 0.708926 12 H s 22 -0.582417 4 H s + 47 -0.536671 10 C py 15 -0.513850 2 C s + 24 -0.479632 5 H s 30 -0.460324 6 C s - Vector 23 Occ=0.000000D+00 E= 2.069359D-01 + Vector 23 Occ=0.000000D+00 E= 2.069380D-01 MO Center= -7.2D-01, -1.6D-01, -2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.365910 10 C s 20 1.311436 3 H s - 9 1.125184 1 C pz 15 0.816928 2 C s - 22 -0.707295 4 H s 50 0.694342 11 H s - 52 0.683537 12 H s 24 -0.643244 5 H s - 18 -0.465355 2 C pz 30 0.418344 6 C s + 45 -1.365944 10 C s 20 1.311452 3 H s + 9 1.125184 1 C pz 15 0.816932 2 C s + 22 -0.707287 4 H s 50 0.694345 11 H s + 52 0.683546 12 H s 24 -0.643215 5 H s + 18 -0.465367 2 C pz 30 0.418386 6 C s - Vector 24 Occ=0.000000D+00 E= 2.125086D-01 + Vector 24 Occ=0.000000D+00 E= 2.125108D-01 MO Center= 8.6D-01, -5.2D-01, 4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.895835 6 C s 37 -1.159539 8 H s - 35 -1.054883 7 H s 45 -0.796606 10 C s - 20 -0.627550 3 H s 9 -0.618435 1 C pz - 24 0.566085 5 H s 22 0.506496 4 H s - 52 0.473104 12 H s 50 0.413705 11 H s + 30 1.895853 6 C s 37 -1.159533 8 H s + 35 -1.054897 7 H s 45 -0.796591 10 C s + 20 -0.627588 3 H s 9 -0.618462 1 C pz + 24 0.566105 5 H s 22 0.506493 4 H s + 52 0.473092 12 H s 50 0.413696 11 H s - Vector 25 Occ=0.000000D+00 E= 2.518890D-01 + Vector 25 Occ=0.000000D+00 E= 2.518918D-01 MO Center= 2.5D-01, 1.8D-01, 2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.059615 11 H s 46 0.995779 10 C px - 52 -0.957258 12 H s 15 0.888158 2 C s - 35 -0.852184 7 H s 37 0.830730 8 H s - 7 -0.770554 1 C px 24 0.774297 5 H s - 32 -0.690441 6 C py 22 -0.615316 4 H s + 50 1.059612 11 H s 46 0.995770 10 C px + 52 -0.957271 12 H s 15 0.888054 2 C s + 35 -0.852239 7 H s 37 0.830795 8 H s + 7 -0.770516 1 C px 24 0.774280 5 H s + 32 -0.690477 6 C py 22 -0.615335 4 H s - Vector 26 Occ=0.000000D+00 E= 2.627329D-01 + Vector 26 Occ=0.000000D+00 E= 2.627361D-01 MO Center= -1.7D-01, -4.5D-01, 3.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.731455 2 C s 6 -1.154135 1 C s - 35 0.967859 7 H s 7 -0.899728 1 C px - 8 -0.844601 1 C py 45 -0.806793 10 C s - 30 -0.778095 6 C s 16 -0.725048 2 C px - 31 0.721453 6 C px 47 0.676554 10 C py + 15 2.731564 2 C s 6 -1.154167 1 C s + 35 0.967825 7 H s 7 -0.899774 1 C px + 8 -0.844590 1 C py 45 -0.806826 10 C s + 30 -0.778147 6 C s 16 -0.725038 2 C px + 31 0.721457 6 C px 47 0.676567 10 C py - Vector 27 Occ=0.000000D+00 E= 3.738660D-01 + Vector 27 Occ=0.000000D+00 E= 3.738677D-01 MO Center= 4.0D-01, 3.5D-01, -4.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.257717 2 C s 16 1.988173 2 C px - 45 -1.882001 10 C s 47 1.778440 10 C py - 17 1.681632 2 C py 32 -1.441416 6 C py - 30 -1.222620 6 C s 7 1.069327 1 C px - 6 0.940432 1 C s 35 -0.836361 7 H s + 15 2.257633 2 C s 16 1.988222 2 C px + 45 -1.881982 10 C s 47 1.778439 10 C py + 17 1.681652 2 C py 32 -1.441408 6 C py + 30 -1.222623 6 C s 7 1.069375 1 C px + 6 0.940489 1 C s 35 -0.836360 7 H s - Vector 28 Occ=0.000000D+00 E= 4.291392D-01 + Vector 28 Occ=0.000000D+00 E= 4.291412D-01 MO Center= 7.5D-01, -1.4D-01, 1.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.358285 2 C py 30 2.281639 6 C s - 31 -2.268042 6 C px 16 -1.978109 2 C px - 47 1.441665 10 C py 45 -1.377910 10 C s - 15 -0.867065 2 C s 46 0.855922 10 C px - 52 -0.840945 12 H s 8 -0.829653 1 C py + 17 2.358273 2 C py 30 2.281584 6 C s + 31 -2.268037 6 C px 16 -1.978092 2 C px + 47 1.441677 10 C py 45 -1.377882 10 C s + 15 -0.867027 2 C s 46 0.855940 10 C px + 52 -0.840978 12 H s 8 -0.829666 1 C py - Vector 29 Occ=0.000000D+00 E= 6.460847D-01 + Vector 29 Occ=0.000000D+00 E= 6.460849D-01 MO Center= -5.0D-01, -1.1D-01, 1.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.627142 1 C py 4 -0.466201 1 C py - 46 -0.411589 10 C px 23 0.401802 5 H s - 43 0.361223 10 C py 27 -0.351813 6 C px - 21 -0.339952 4 H s 42 0.334593 10 C px - 9 -0.270270 1 C pz 31 0.262428 6 C px + 8 0.627145 1 C py 4 -0.466204 1 C py + 46 -0.411609 10 C px 23 0.401799 5 H s + 43 0.361228 10 C py 27 -0.351810 6 C px + 21 -0.339949 4 H s 42 0.334592 10 C px + 9 -0.270267 1 C pz 31 0.262446 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.734116D-01 + MO Center= -3.6D-01, -3.9D-01, -4.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.812545 1 C px 3 -0.605412 1 C px + 9 -0.562947 1 C pz 46 -0.554861 10 C px + 32 -0.524155 6 C py 16 0.422977 2 C px + 39 0.386982 9 H s 47 0.358407 10 C py + 28 0.345169 6 C py 42 0.314994 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.112114D-01 + MO Center= -6.6D-01, -3.6D-01, 2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.758808 1 C px 9 0.686403 1 C pz + 8 0.610213 1 C py 3 -0.472566 1 C px + 15 -0.427387 2 C s 19 0.418883 3 H s + 14 -0.396839 2 C pz 16 0.381031 2 C px + 5 -0.374798 1 C pz 44 -0.366778 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.464153D-01 + MO Center= 1.7D-01, 2.3D-01, -3.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.927922 9 H s 47 0.711034 10 C py + 18 0.607979 2 C pz 7 -0.580163 1 C px + 16 -0.559367 2 C px 14 -0.484707 2 C pz + 43 -0.485665 10 C py 31 0.467788 6 C px + 38 -0.446980 9 H s 15 0.373639 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.691170D-01 + MO Center= 1.4D-01, 4.9D-01, -2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.775613 10 C pz 44 0.762794 10 C pz + 9 0.725984 1 C pz 39 -0.662474 9 H s + 38 0.420366 9 H s 18 -0.353195 2 C pz + 19 0.314267 3 H s 36 0.309752 8 H s + 8 0.293810 1 C py 5 -0.279804 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.945385D-01 + MO Center= 4.6D-01, 1.4D-01, -7.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.777337 1 C pz 16 -0.679727 2 C px + 18 -0.680047 2 C pz 48 0.587182 10 C pz + 28 0.523754 6 C py 32 -0.483251 6 C py + 44 -0.466001 10 C pz 30 0.413910 6 C s + 51 0.329132 12 H s 27 -0.323601 6 C px + + Vector 35 Occ=0.000000D+00 E= 8.027158D-01 + MO Center= 9.4D-01, -2.0D-01, 6.0D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.021247 6 C pz 29 -0.798069 6 C pz + 18 -0.777123 2 C pz 47 0.567275 10 C py + 48 0.518808 10 C pz 15 0.376102 2 C s + 14 0.362265 2 C pz 43 -0.330747 10 C py + 44 -0.301593 10 C pz 17 -0.269639 2 C py + + Vector 36 Occ=0.000000D+00 E= 8.578237D-01 + MO Center= 3.2D-01, 2.4D-01, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.045827 2 C py 47 0.987922 10 C py + 18 -0.668651 2 C pz 13 -0.610606 2 C py + 7 0.476380 1 C px 34 0.457413 7 H s + 43 -0.409030 10 C py 51 -0.408553 12 H s + 49 -0.393075 11 H s 14 0.380205 2 C pz + + Vector 37 Occ=0.000000D+00 E= 8.673607D-01 + MO Center= 3.9D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.159523 2 C px 31 0.806987 6 C px + 12 -0.724114 2 C px 7 0.683777 1 C px + 27 -0.474261 6 C px 36 -0.474162 8 H s + 8 0.439263 1 C py 33 0.422642 6 C pz + 18 -0.392043 2 C pz 32 -0.330750 6 C py + + Vector 38 Occ=0.000000D+00 E= 9.216744D-01 + MO Center= -2.9D-01, -1.7D-01, -1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.869859 2 C py 8 -1.411641 1 C py + 45 -1.043433 10 C s 30 0.967461 6 C s + 22 0.752331 4 H s 7 0.710568 1 C px + 50 0.589185 11 H s 4 0.584157 1 C py + 24 -0.518661 5 H s 39 -0.517045 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.530505D-01 + MO Center= -1.9D-02, -2.1D-01, -1.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.430229 2 C px 30 -1.042795 6 C s + 8 1.024179 1 C py 17 -0.822563 2 C py + 46 -0.791682 10 C px 24 0.701460 5 H s + 45 0.677088 10 C s 39 -0.632260 9 H s + 7 -0.605299 1 C px 52 0.555565 12 H s + + Vector 40 Occ=0.000000D+00 E= 1.005129D+00 + MO Center= 5.6D-02, 2.6D-01, -9.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.387944 10 C px 9 -1.053057 1 C pz + 52 -1.023891 12 H s 16 -0.858373 2 C px + 50 0.831776 11 H s 20 -0.743546 3 H s + 6 -0.721352 1 C s 42 -0.691712 10 C px + 18 0.680409 2 C pz 37 -0.662188 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.051658D+00 + MO Center= -5.2D-01, -1.2D-01, -2.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.087849 3 H s 46 1.084190 10 C px + 50 0.921948 11 H s 16 -0.795602 2 C px + 19 -0.715975 3 H s 32 0.675718 6 C py + 9 0.662066 1 C pz 6 -0.655442 1 C s + 17 -0.607927 2 C py 52 -0.537417 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.067439D+00 + MO Center= 2.1D-01, -3.8D-01, 3.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.291799 6 C py 35 1.164836 7 H s + 37 -1.058091 8 H s 22 0.980367 4 H s + 31 0.794064 6 C px 46 -0.726428 10 C px + 8 -0.671060 1 C py 17 -0.655577 2 C py + 50 -0.620020 11 H s 52 0.610812 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.088953D+00 + MO Center= -5.9D-01, -1.9D-01, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.886749 10 C px 21 0.875853 4 H s + 22 -0.815165 4 H s 37 -0.777919 8 H s + 20 0.564863 3 H s 31 0.556652 6 C px + 52 0.554391 12 H s 35 0.519896 7 H s + 33 -0.508268 6 C pz 32 0.495533 6 C py + + Vector 44 Occ=0.000000D+00 E= 1.093399D+00 + MO Center= -7.3D-01, -1.0D+00, 3.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.006612 5 H s 24 -0.997578 5 H s + 32 -0.640133 6 C py 18 0.544410 2 C pz + 20 0.502444 3 H s 16 0.483958 2 C px + 30 -0.433563 6 C s 31 -0.396685 6 C px + 19 -0.374706 3 H s 5 -0.316367 1 C pz + + Vector 45 Occ=0.000000D+00 E= 1.137472D+00 + MO Center= 1.0D+00, 7.0D-01, -9.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.377444 2 C py 47 1.365756 10 C py + 52 -0.946909 12 H s 31 -0.888891 6 C px + 37 0.811447 8 H s 51 0.785532 12 H s + 50 -0.779472 11 H s 32 0.721766 6 C py + 35 0.724533 7 H s 36 -0.595166 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.153530D+00 + MO Center= -4.7D-01, -2.5D-01, 1.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.921090 2 C py 7 0.838276 1 C px + 16 0.837305 2 C px 24 0.814371 5 H s + 22 0.673978 4 H s 47 0.642829 10 C py + 9 -0.582427 1 C pz 50 -0.564722 11 H s + 15 0.556164 2 C s 35 -0.526870 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.224368D+00 + MO Center= 1.4D-01, 1.8D-01, -8.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.540468 2 C px 17 -2.154248 2 C py + 30 -1.871914 6 C s 46 -1.549579 10 C px + 31 1.423619 6 C px 45 1.273542 10 C s + 18 0.853760 2 C pz 49 -0.646202 11 H s + 34 0.636947 7 H s 51 0.525530 12 H s + + Vector 48 Occ=0.000000D+00 E= 1.469141D+00 + MO Center= 2.7D-01, -3.2D-01, -2.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.948601 2 C px 17 2.319775 2 C py + 45 -1.811302 10 C s 6 1.555670 1 C s + 32 -1.506524 6 C py 46 -1.055762 10 C px + 18 -0.901214 2 C pz 30 -0.879675 6 C s + 31 -0.854425 6 C px 7 0.829565 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.498676D+00 + MO Center= 4.9D-01, -1.1D-01, 3.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.107378 6 C s 6 1.549795 1 C s + 26 -1.204042 6 C s 45 0.984068 10 C s + 41 -0.977222 10 C s 18 -0.941045 2 C pz + 35 -0.690844 7 H s 2 -0.663570 1 C s + 17 0.619361 2 C py 9 0.502596 1 C pz + + Vector 50 Occ=0.000000D+00 E= 1.668419D+00 + MO Center= 5.7D-01, 5.6D-01, -3.3D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.793298 10 C s 30 -2.728609 6 C s + 17 -1.829355 2 C py 41 -1.541334 10 C s + 26 1.181423 6 C s 16 0.835718 2 C px + 15 -0.772683 2 C s 47 -0.774236 10 C py + 31 0.628703 6 C px 48 0.541229 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.886574D+00 + MO Center= -3.1D-01, -3.6D-01, 6.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.103196 1 C s 30 -2.883206 6 C s + 16 2.680667 2 C px 45 -2.594850 10 C s + 15 2.422663 2 C s 2 -1.559238 1 C s + 17 1.422699 2 C py 32 -1.062757 6 C py + 26 0.831002 6 C s 11 -0.794105 2 C s + + Vector 52 Occ=0.000000D+00 E= 2.079516D+00 + MO Center= -2.1D-01, -2.9D-01, -9.3D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.252777 2 C s 6 -3.280591 1 C s + 30 -2.024556 6 C s 11 -1.822952 2 C s + 45 -1.266887 10 C s 2 1.187924 1 C s + 7 -0.663353 1 C px 32 -0.579828 6 C py + 38 -0.496219 9 H s 31 0.488236 6 C px center of mass -------------- - x = 0.09862061 y = -0.12541164 z = 0.05071042 + x = 0.09862126 y = -0.12541330 z = 0.05070490 moments of inertia (a.u.) ------------------ - 190.196742365966 -17.366002733184 -6.380864008783 - -17.366002733184 220.919377448447 45.103608879749 - -6.380864008783 45.103608879749 353.516396861063 + 190.195893914127 -17.366395253699 -6.380894136777 + -17.366395253699 220.918584872263 45.102937239289 + -6.380894136777 45.102937239289 353.515300744719 Multipole analysis of the density --------------------------------- @@ -13530,19 +21433,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.423098 -1.446056 -1.446056 2.469014 - 1 0 1 0 0.020511 2.183388 2.183388 -4.346265 - 1 0 0 1 -0.143211 -0.709776 -0.709776 1.276341 + 1 1 0 0 -0.423108 -1.446069 -1.446069 2.469030 + 1 0 1 0 0.020479 2.183393 2.183393 -4.346307 + 1 0 0 1 -0.143229 -0.709714 -0.709714 1.276200 - 2 2 0 0 -20.002688 -72.457324 -72.457324 124.911961 - 2 1 1 0 1.109719 -5.511184 -5.511184 12.132087 - 2 1 0 1 -0.568130 -1.952713 -1.952713 3.337295 - 2 0 2 0 -20.426449 -62.315530 -62.315530 104.204611 - 2 0 1 1 0.354539 14.053901 14.053901 -27.753263 - 2 0 0 2 -20.380830 -21.726524 -21.726524 23.072218 + 2 2 0 0 -20.002744 -72.457129 -72.457129 124.911513 + 2 1 1 0 1.109754 -5.511283 -5.511283 12.132320 + 2 1 0 1 -0.568157 -1.952732 -1.952732 3.337306 + 2 0 2 0 -20.426619 -62.315374 -62.315374 104.204128 + 2 0 1 1 0.354575 14.053705 14.053705 -27.752835 + 2 0 0 2 -20.380698 -21.726396 -21.726396 23.072094 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -13563,28 +21527,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.329963 -1.426664 0.291579 -0.000568 -0.003075 -0.009926 - 2 C 0.192675 -0.080559 0.097968 -0.010591 0.065399 -0.013406 - 3 H -2.858146 -2.201411 -1.508876 0.004475 0.004559 0.012821 - 4 H -3.812029 -0.152922 0.874084 0.007376 -0.008644 -0.003266 - 5 H -2.257910 -2.960458 1.631898 -0.003368 0.007503 -0.006922 - 6 C 2.383522 -1.341531 0.589119 -0.025291 0.014958 -0.028193 - 7 H 2.430130 -2.877619 1.905750 0.002611 0.018299 0.007326 - 8 H 4.152305 -0.307839 0.448087 -0.000567 -0.000407 -0.000098 - 9 H 0.857429 -0.158863 -2.669362 0.022421 -0.049870 -0.027670 - 10 C 0.264528 2.403498 -0.717181 -0.012578 -0.047424 0.056498 - 11 H -1.216565 3.677953 -0.171162 0.015409 -0.002811 0.015532 - 12 H 2.109225 3.306428 -0.802984 0.000671 0.001514 -0.002694 + 1 C -2.329960 -1.426664 0.291571 -0.000566 -0.003074 -0.009927 + 2 C 0.192666 -0.080570 0.097943 -0.010598 0.065395 -0.013404 + 3 H -2.858142 -2.201409 -1.508881 0.004476 0.004560 0.012821 + 4 H -3.812019 -0.152921 0.874086 0.007377 -0.008645 -0.003266 + 5 H -2.257902 -2.960453 1.631896 -0.003368 0.007503 -0.006922 + 6 C 2.383523 -1.341527 0.589114 -0.025285 0.014959 -0.028190 + 7 H 2.430119 -2.877590 1.905760 0.002611 0.018302 0.007324 + 8 H 4.152290 -0.307835 0.448089 -0.000571 -0.000410 -0.000098 + 9 H 0.857421 -0.158865 -2.669364 0.022420 -0.049867 -0.027672 + 10 C 0.264536 2.403497 -0.717171 -0.012571 -0.047419 0.056498 + 11 H -1.216550 3.677939 -0.171139 0.015411 -0.002815 0.015531 + 12 H 2.109220 3.306411 -0.802986 0.000664 0.001511 -0.002695 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.18475801796632 + neb: final energy -156.18475626128500 neb: running bead 7 NWChem DFT Module @@ -13594,6 +21558,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -13610,9 +21584,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -13641,7 +21615,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -13653,318 +21627,576 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 87.4 - Time prior to 1st pass: 87.4 + Time after variat. SCF: 17.0 + Time prior to 1st pass: 17.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.958D+05 #integrals = 8.929D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2163144017 -2.78D+02 1.16D-02 7.30D-02 87.9 - d= 0,ls=0.0,diis 2 -156.2416115728 -2.53D-02 4.77D-03 8.75D-03 88.3 - d= 0,ls=0.0,diis 3 -156.2404563374 1.16D-03 2.40D-03 2.15D-02 88.6 - d= 0,ls=0.0,diis 4 -156.2435157242 -3.06D-03 4.08D-04 1.42D-04 88.9 - d= 0,ls=0.0,diis 5 -156.2435457602 -3.00D-05 1.20D-04 1.66D-05 89.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2435487457 -2.99D-06 4.28D-05 2.77D-06 89.5 - d= 0,ls=0.0,diis 7 -156.2435491434 -3.98D-07 2.18D-05 1.71D-07 89.8 - d= 0,ls=0.0,diis 8 -156.2435491124 3.09D-08 1.12D-05 4.21D-07 90.0 - d= 0,ls=0.0,diis 9 -156.2435491767 -6.43D-08 1.76D-06 4.45D-09 90.4 + d= 0,ls=0.0,diis 1 -156.2163101345 -2.78D+02 1.16D-02 7.30D-02 17.0 + d= 0,ls=0.0,diis 2 -156.2416097433 -2.53D-02 4.77D-03 8.74D-03 17.1 + d= 0,ls=0.0,diis 3 -156.2404547225 1.16D-03 2.40D-03 2.14D-02 17.1 + d= 0,ls=0.0,diis 4 -156.2435133630 -3.06D-03 4.08D-04 1.42D-04 17.1 + d= 0,ls=0.0,diis 5 -156.2435434113 -3.00D-05 1.19D-04 1.65D-05 17.2 + d= 0,ls=0.0,diis 6 -156.2435463928 -2.98D-06 4.27D-05 2.76D-06 17.2 + d= 0,ls=0.0,diis 7 -156.2435467899 -3.97D-07 1.22D-05 1.70D-07 17.3 + d= 0,ls=0.0,diis 8 -156.2435468192 -2.93D-08 2.85D-06 3.20D-08 17.3 - Total DFT energy = -156.243549176697 - One electron energy = -448.769360339903 - Coulomb energy = 195.627428517555 - Exchange-Corr. energy = -24.578674824755 - Nuclear repulsion energy = 121.477057470406 + Total DFT energy = -156.243546819200 + One electron energy = -448.769223089229 + Coulomb energy = 195.627078221957 + Exchange-Corr. energy = -24.578642396183 + Nuclear repulsion energy = 121.477240444256 - Numeric. integr. density = 32.000022983787 + Numeric. integr. density = 32.000022982451 - Total iterative time = 3.0s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013920D+01 + MO Center= 1.6D-01, 1.2D+00, -4.5D-01, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.979544 10 C s 10 -0.111522 2 C s + 41 0.109045 10 C s 45 -0.085592 10 C s + 15 0.025821 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013673D+01 + MO Center= 1.2D-01, -6.0D-02, 5.9D-02, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.979879 2 C s 11 0.112239 2 C s + 40 0.111795 10 C s 15 -0.101164 2 C s + 30 0.031631 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011305D+01 + MO Center= -1.2D+00, -7.8D-01, 1.6D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986163 1 C s 2 0.112780 1 C s + 6 -0.096054 1 C s + Vector 4 Occ=2.000000D+00 E=-1.007506D+01 MO Center= 1.3D+00, -7.0D-01, 4.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985501 6 C s + 25 0.985501 6 C s 26 0.107083 6 C s + 30 -0.081751 6 C s - Vector 5 Occ=2.000000D+00 E=-8.330608D-01 + Vector 5 Occ=2.000000D+00 E=-8.330631D-01 MO Center= 9.5D-02, 9.3D-02, -8.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.396105 2 C s 45 0.241180 10 C s - 6 0.183468 1 C s 10 -0.170520 2 C s - 11 0.167865 2 C s + 15 0.396109 2 C s 45 0.241172 10 C s + 6 0.183469 1 C s 10 -0.170521 2 C s + 11 0.167866 2 C s 30 0.134011 6 C s + 41 0.119007 10 C s 40 -0.117178 10 C s + 26 0.091529 6 C s 2 0.087141 1 C s - Vector 6 Occ=2.000000D+00 E=-7.025529D-01 + Vector 6 Occ=2.000000D+00 E=-7.025539D-01 MO Center= -7.5D-01, -2.9D-01, 2.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548380 1 C s 45 -0.319250 10 C s + 6 0.548379 1 C s 45 -0.319244 10 C s 1 -0.181385 1 C s 2 0.171979 1 C s + 13 -0.117306 2 C py 12 -0.109748 2 C px + 40 0.110080 10 C s 23 0.108904 5 H s + 19 0.107211 3 H s 41 -0.107531 10 C s - Vector 7 Occ=2.000000D+00 E=-6.675168D-01 + Vector 7 Occ=2.000000D+00 E=-6.675196D-01 MO Center= 6.0D-01, -9.3D-02, 1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.417025 6 C s 45 -0.341681 10 C s + 30 0.417022 6 C s 45 -0.341686 10 C s 26 0.177011 6 C s 25 -0.171227 6 C s - 12 0.151439 2 C px + 12 0.151439 2 C px 6 -0.139621 1 C s + 13 -0.139527 2 C py 40 0.113808 10 C s + 41 -0.113498 10 C s 15 0.111100 2 C s - Vector 8 Occ=2.000000D+00 E=-5.306026D-01 + Vector 8 Occ=2.000000D+00 E=-5.306045D-01 MO Center= 2.7D-01, 3.5D-01, -1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.451541 2 C s 45 -0.292574 10 C s - 30 -0.261366 6 C s 43 -0.230509 10 C py - 6 -0.167154 1 C s + 15 0.451543 2 C s 45 -0.292577 10 C s + 30 -0.261360 6 C s 43 -0.230504 10 C py + 6 -0.167161 1 C s 49 -0.130833 11 H s + 51 -0.124347 12 H s 3 0.116594 1 C px + 10 -0.110163 2 C s 27 -0.109237 6 C px - Vector 9 Occ=2.000000D+00 E=-4.745246D-01 + Vector 9 Occ=2.000000D+00 E=-4.745260D-01 MO Center= -1.3D-01, 2.3D-01, -1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.209528 10 C px 49 -0.157969 11 H s - 3 -0.154535 1 C px + 42 0.209519 10 C px 49 -0.157968 11 H s + 3 -0.154538 1 C px 12 0.145549 2 C px + 46 0.144477 10 C px 16 0.136944 2 C px + 6 0.133846 1 C s 15 -0.128421 2 C s + 14 -0.127254 2 C pz 19 0.117949 3 H s - Vector 10 Occ=2.000000D+00 E=-4.503222D-01 + Vector 10 Occ=2.000000D+00 E=-4.503246D-01 MO Center= 3.5D-01, -1.8D-01, 1.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.231686 6 C px 30 0.200852 6 C s - 13 0.169679 2 C py 4 0.163584 1 C py - 42 -0.151994 10 C px + 27 0.231689 6 C px 30 0.200853 6 C s + 13 0.169677 2 C py 4 0.163582 1 C py + 42 -0.152004 10 C px 43 -0.140134 10 C py + 36 0.138756 8 H s 51 -0.131018 12 H s + 12 -0.120055 2 C px 23 -0.120158 5 H s - Vector 11 Occ=2.000000D+00 E=-4.302450D-01 + Vector 11 Occ=2.000000D+00 E=-4.302468D-01 MO Center= -5.6D-01, -4.0D-01, 4.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.242047 1 C pz 9 0.183002 1 C pz - 21 0.163223 4 H s 28 0.160363 6 C py + 5 0.242044 1 C pz 9 0.182999 1 C pz + 21 0.163223 4 H s 28 0.160369 6 C py + 19 -0.141739 3 H s 22 0.137606 4 H s + 13 0.134447 2 C py 3 -0.130548 1 C px + 20 -0.128721 3 H s 14 0.113784 2 C pz - Vector 12 Occ=2.000000D+00 E=-3.873068D-01 + Vector 12 Occ=2.000000D+00 E=-3.873088D-01 MO Center= -6.6D-02, -4.0D-01, 3.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.224484 1 C pz 28 -0.202484 6 C py - 9 0.181412 1 C pz 19 -0.157903 3 H s - 35 0.152164 7 H s 12 -0.150455 2 C px - 34 0.150667 7 H s + 5 0.224485 1 C pz 28 -0.202481 6 C py + 9 0.181413 1 C pz 19 -0.157905 3 H s + 35 0.152161 7 H s 12 -0.150455 2 C px + 34 0.150666 7 H s 20 -0.144966 3 H s + 32 -0.131255 6 C py 43 -0.130807 10 C py - Vector 13 Occ=2.000000D+00 E=-3.744031D-01 + Vector 13 Occ=2.000000D+00 E=-3.744030D-01 MO Center= -4.8D-01, -1.8D-01, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.292367 1 C py 8 0.234359 1 C py - 23 -0.202297 5 H s 42 0.198357 10 C px - 24 -0.190147 5 H s 51 0.155807 12 H s - 52 0.154743 12 H s + 4 0.292370 1 C py 8 0.234362 1 C py + 23 -0.202303 5 H s 42 0.198355 10 C px + 24 -0.190153 5 H s 51 0.155804 12 H s + 52 0.154740 12 H s 46 0.146214 10 C px + 21 0.145440 4 H s 13 -0.136345 2 C py - Vector 14 Occ=2.000000D+00 E=-3.458139D-01 + Vector 14 Occ=2.000000D+00 E=-3.458173D-01 MO Center= 3.7D-01, -2.3D-01, 1.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.265687 1 C px 12 -0.248178 2 C px - 27 0.228605 6 C px 37 0.208983 8 H s - 7 0.207585 1 C px 36 0.184010 8 H s - 16 -0.175399 2 C px + 3 0.265689 1 C px 12 -0.248174 2 C px + 27 0.228601 6 C px 37 0.208982 8 H s + 7 0.207583 1 C px 36 0.184013 8 H s + 16 -0.175396 2 C px 31 0.146559 6 C px + 6 0.136410 1 C s 52 0.135415 12 H s - Vector 15 Occ=2.000000D+00 E=-3.368923D-01 + Vector 15 Occ=2.000000D+00 E=-3.368921D-01 MO Center= 1.4D-01, 1.2D-01, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.228953 2 C py 39 -0.210300 9 H s - 44 0.203107 10 C pz 48 0.179165 10 C pz - 29 0.175847 6 C pz 17 0.160798 2 C py + 13 0.228954 2 C py 39 -0.210304 9 H s + 44 0.203105 10 C pz 48 0.179164 10 C pz + 29 0.175848 6 C pz 17 0.160802 2 C py + 33 0.143056 6 C pz 50 -0.140750 11 H s + 43 -0.138994 10 C py 5 -0.138176 1 C pz - Vector 16 Occ=2.000000D+00 E=-1.863258D-01 + Vector 16 Occ=2.000000D+00 E=-1.863267D-01 MO Center= 7.1D-01, -1.4D-01, -7.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.340540 6 C pz 18 0.291790 2 C pz - 29 0.282909 6 C pz 48 -0.283683 10 C pz - 39 0.257277 9 H s 32 0.240552 6 C py - 14 0.234838 2 C pz 44 -0.226639 10 C pz - 28 0.210585 6 C py + 33 0.340533 6 C pz 18 0.291787 2 C pz + 29 0.282903 6 C pz 48 -0.283690 10 C pz + 39 0.257282 9 H s 32 0.240556 6 C py + 14 0.234837 2 C pz 44 -0.226645 10 C pz + 28 0.210588 6 C py 15 -0.122299 2 C s - Vector 17 Occ=0.000000D+00 E=-1.131180D-03 + Vector 17 Occ=0.000000D+00 E=-1.134019D-03 MO Center= 1.8D-01, 5.6D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.998960 9 H s 45 -0.593610 10 C s - 48 0.553287 10 C pz 44 0.297299 10 C pz - 50 0.235133 11 H s 38 0.233933 9 H s - 20 0.184411 3 H s 6 -0.182580 1 C s - 30 -0.150014 6 C s + 39 0.998930 9 H s 45 -0.593619 10 C s + 48 0.553293 10 C pz 44 0.297306 10 C pz + 50 0.235143 11 H s 38 0.233932 9 H s + 20 0.184385 3 H s 6 -0.182571 1 C s + 30 -0.150031 6 C s 15 -0.145901 2 C s - Vector 18 Occ=0.000000D+00 E= 4.149036D-02 + Vector 18 Occ=0.000000D+00 E= 4.149045D-02 MO Center= 4.4D-01, -3.3D-01, 1.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.696408 2 C pz 33 -0.495488 6 C pz - 20 0.393742 3 H s 14 0.367011 2 C pz - 39 0.313739 9 H s 32 -0.307189 6 C py - 45 0.288385 10 C s 30 0.256107 6 C s - 50 -0.248929 11 H s 29 -0.242888 6 C pz + 18 0.696425 2 C pz 33 -0.495493 6 C pz + 20 0.393762 3 H s 14 0.367016 2 C pz + 39 0.313836 9 H s 32 -0.307193 6 C py + 45 0.288335 10 C s 30 0.256076 6 C s + 50 -0.248907 11 H s 29 -0.242884 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.333730D-01 + Vector 19 Occ=0.000000D+00 E= 1.333743D-01 MO Center= 1.4D-02, 4.7D-02, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.395188 1 C s 52 -0.986284 12 H s - 24 -0.862499 5 H s 45 0.798629 10 C s - 22 -0.679109 4 H s 37 -0.638457 8 H s - 30 0.525628 6 C s 47 0.497115 10 C py - 20 -0.485084 3 H s 31 0.461316 6 C px + 6 1.395189 1 C s 52 -0.986278 12 H s + 24 -0.862512 5 H s 45 0.798631 10 C s + 22 -0.679107 4 H s 37 -0.638464 8 H s + 30 0.525645 6 C s 47 0.497111 10 C py + 20 -0.485090 3 H s 31 0.461315 6 C px - Vector 20 Occ=0.000000D+00 E= 1.637043D-01 + Vector 20 Occ=0.000000D+00 E= 1.637049D-01 MO Center= -4.0D-01, 7.9D-01, -2.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.191932 11 H s 22 0.882583 4 H s - 46 0.869174 10 C px 52 -0.857833 12 H s - 7 0.751939 1 C px 48 -0.368123 10 C pz - 47 -0.358998 10 C py 20 0.348522 3 H s - 37 -0.346097 8 H s 35 0.300143 7 H s + 50 1.191947 11 H s 22 0.882614 4 H s + 46 0.869159 10 C px 52 -0.857800 12 H s + 7 0.751937 1 C px 48 -0.368132 10 C pz + 47 -0.359019 10 C py 20 0.348513 3 H s + 37 -0.346097 8 H s 35 0.300067 7 H s - Vector 21 Occ=0.000000D+00 E= 1.736525D-01 + Vector 21 Occ=0.000000D+00 E= 1.736521D-01 MO Center= -2.8D-01, -8.2D-01, 5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.088159 5 H s 8 1.000898 1 C py - 22 -0.916450 4 H s 35 0.901965 7 H s - 37 -0.674981 8 H s 32 0.577975 6 C py - 33 -0.391194 6 C pz 4 0.267987 1 C py - 47 0.260309 10 C py 52 -0.257732 12 H s + 24 1.088140 5 H s 8 1.000876 1 C py + 22 -0.916389 4 H s 35 0.901969 7 H s + 37 -0.675023 8 H s 32 0.577980 6 C py + 33 -0.391199 6 C pz 4 0.267984 1 C py + 47 0.260303 10 C py 52 -0.257792 12 H s - Vector 22 Occ=0.000000D+00 E= 1.834013D-01 + Vector 22 Occ=0.000000D+00 E= 1.834002D-01 MO Center= -7.0D-01, 3.3D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.769891 1 C s 45 -1.306228 10 C s - 50 1.116672 11 H s 20 -0.990336 3 H s - 52 0.724241 12 H s 22 -0.706089 4 H s - 24 -0.611028 5 H s 47 -0.543313 10 C py - 17 0.319923 2 C py 48 -0.303249 10 C pz + 6 1.769898 1 C s 45 -1.306240 10 C s + 50 1.116649 11 H s 20 -0.990341 3 H s + 52 0.724271 12 H s 22 -0.706096 4 H s + 24 -0.611011 5 H s 47 -0.543303 10 C py + 17 0.319929 2 C py 48 -0.303244 10 C pz - Vector 23 Occ=0.000000D+00 E= 2.059619D-01 + Vector 23 Occ=0.000000D+00 E= 2.059629D-01 MO Center= 9.5D-01, -1.6D-01, 2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.643058 6 C s 45 -1.309975 10 C s - 37 -1.122155 8 H s 35 -0.983164 7 H s - 52 0.720889 12 H s 20 0.692143 3 H s - 6 -0.635472 1 C s 15 0.622488 2 C s - 50 0.573767 11 H s 9 0.456032 1 C pz + 30 1.643001 6 C s 45 -1.309997 10 C s + 37 -1.122100 8 H s 35 -0.983155 7 H s + 52 0.720907 12 H s 20 0.692246 3 H s + 6 -0.635507 1 C s 15 0.622604 2 C s + 50 0.573735 11 H s 9 0.456125 1 C pz - Vector 24 Occ=0.000000D+00 E= 2.116796D-01 + Vector 24 Occ=0.000000D+00 E= 2.116803D-01 MO Center= -8.2D-01, -8.6D-01, -4.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.398876 3 H s 9 1.240823 1 C pz - 30 -1.047330 6 C s 22 -0.846784 4 H s - 24 -0.813411 5 H s 15 0.589269 2 C s - 37 0.582523 8 H s 35 0.491022 7 H s - 18 -0.346916 2 C pz 5 0.315784 1 C pz + 20 1.398818 3 H s 9 1.240785 1 C pz + 30 -1.047480 6 C s 22 -0.846790 4 H s + 24 -0.813402 5 H s 15 0.589245 2 C s + 37 0.582621 8 H s 35 0.491102 7 H s + 18 -0.346896 2 C pz 5 0.315774 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.464051D-01 + Vector 25 Occ=0.000000D+00 E= 2.464056D-01 MO Center= 2.6D-01, -1.2D-01, 3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -0.940036 7 H s 46 0.901474 10 C px - 50 0.904961 11 H s 52 -0.898918 12 H s - 24 0.892529 5 H s 37 0.842129 8 H s - 7 -0.744000 1 C px 22 -0.669000 4 H s - 32 -0.650768 6 C py 6 -0.607224 1 C s + 35 -0.940040 7 H s 46 0.901473 10 C px + 50 0.904938 11 H s 52 -0.898941 12 H s + 24 0.892529 5 H s 37 0.842148 8 H s + 7 -0.744006 1 C px 22 -0.668987 4 H s + 32 -0.650772 6 C py 6 -0.607238 1 C s - Vector 26 Occ=0.000000D+00 E= 2.653206D-01 + Vector 26 Occ=0.000000D+00 E= 2.653216D-01 MO Center= -3.1D-01, -3.2D-01, 2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.880453 2 C s 6 -1.151254 1 C s - 7 -0.946618 1 C px 45 -0.899864 10 C s - 8 -0.832032 1 C py 47 0.831349 10 C py - 30 -0.791096 6 C s 35 0.783894 7 H s - 16 -0.754139 2 C px 31 0.607303 6 C px + 15 2.880470 2 C s 6 -1.151224 1 C s + 7 -0.946603 1 C px 45 -0.899885 10 C s + 8 -0.832030 1 C py 47 0.831375 10 C py + 30 -0.791146 6 C s 35 0.783920 7 H s + 16 -0.754115 2 C px 31 0.607296 6 C px - Vector 27 Occ=0.000000D+00 E= 3.667441D-01 + Vector 27 Occ=0.000000D+00 E= 3.667446D-01 MO Center= 3.3D-01, 3.2D-01, -7.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.975874 2 C py 45 -1.909809 10 C s - 47 1.795848 10 C py 15 1.651727 2 C s - 16 1.644247 2 C px 32 -1.342839 6 C py - 7 1.149534 1 C px 6 1.017876 1 C s - 35 -0.947069 7 H s 37 0.947525 8 H s + 17 1.975896 2 C py 45 -1.909750 10 C s + 47 1.795826 10 C py 15 1.651599 2 C s + 16 1.644247 2 C px 32 -1.342851 6 C py + 7 1.149578 1 C px 6 1.017907 1 C s + 35 -0.947107 7 H s 37 0.947564 8 H s - Vector 28 Occ=0.000000D+00 E= 4.356218D-01 + Vector 28 Occ=0.000000D+00 E= 4.356245D-01 MO Center= 9.3D-01, -4.2D-01, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.670430 6 C s 31 -2.426122 6 C px - 16 -2.369597 2 C px 17 1.908782 2 C py - 15 -1.722681 2 C s 32 1.015337 6 C py - 47 0.951095 10 C py 18 -0.909625 2 C pz - 46 0.900888 10 C px 45 -0.875069 10 C s + 30 2.670475 6 C s 31 -2.426166 6 C px + 16 -2.369642 2 C px 17 1.908733 2 C py + 15 -1.722789 2 C s 32 1.015337 6 C py + 47 0.951063 10 C py 18 -0.909643 2 C pz + 46 0.900886 10 C px 45 -0.874999 10 C s - Vector 29 Occ=0.000000D+00 E= 6.436643D-01 + Vector 29 Occ=0.000000D+00 E= 6.436642D-01 MO Center= -5.3D-01, 2.1D-02, -7.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.615114 1 C py 46 -0.546583 10 C px - 4 -0.467096 1 C py 42 0.413862 10 C px - 23 0.397086 5 H s 9 -0.346578 1 C pz - 43 0.333273 10 C py 47 -0.302675 10 C py - 27 -0.298146 6 C px 21 -0.284766 4 H s + 8 0.615089 1 C py 46 -0.546561 10 C px + 4 -0.467094 1 C py 42 0.413858 10 C px + 23 0.397081 5 H s 9 -0.346563 1 C pz + 43 0.333277 10 C py 47 -0.302687 10 C py + 27 -0.298151 6 C px 21 -0.284771 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.775612D-01 + MO Center= -2.7D-01, -3.7D-01, -2.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.813199 1 C px 3 -0.610091 1 C px + 46 -0.541016 10 C px 16 0.493058 2 C px + 32 -0.472354 6 C py 9 -0.446548 1 C pz + 47 0.402141 10 C py 39 0.370307 9 H s + 43 -0.313152 10 C py 28 0.303667 6 C py + + Vector 31 Occ=0.000000D+00 E= 7.169572D-01 + MO Center= -4.5D-01, -3.1D-01, 2.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.710459 1 C px 8 0.626968 1 C py + 9 0.585921 1 C pz 16 0.476905 2 C px + 3 -0.457517 1 C px 48 0.431672 10 C pz + 15 -0.425176 2 C s 44 -0.412736 10 C pz + 14 -0.376793 2 C pz 19 0.370359 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.403107D-01 + MO Center= 2.0D-02, 2.5D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.683853 10 C py 9 0.635675 1 C pz + 44 0.533993 10 C pz 16 -0.514670 2 C px + 48 -0.448221 10 C pz 43 -0.430124 10 C py + 7 -0.411861 1 C px 15 0.397654 2 C s + 29 -0.381320 6 C pz 33 0.331078 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.714122D-01 + MO Center= 2.7D-01, 4.4D-01, -5.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.100716 9 H s 18 0.790044 2 C pz + 38 -0.628047 9 H s 48 0.577018 10 C pz + 9 -0.549289 1 C pz 47 0.485738 10 C py + 7 -0.446589 1 C px 31 0.417742 6 C px + 14 -0.378463 2 C pz 45 0.375388 10 C s + + Vector 34 Occ=0.000000D+00 E= 7.915563D-01 + MO Center= 5.6D-01, 3.2D-01, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.949109 2 C pz 33 -0.818891 6 C pz + 47 -0.759748 10 C py 48 -0.758886 10 C pz + 29 0.608998 6 C pz 44 0.573683 10 C pz + 16 0.566896 2 C px 30 -0.528670 6 C s + 8 0.429010 1 C py 15 -0.392932 2 C s + + Vector 35 Occ=0.000000D+00 E= 8.032067D-01 + MO Center= 5.6D-01, -2.9D-01, 1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.792401 2 C px 9 0.769132 1 C pz + 30 0.610380 6 C s 28 0.587914 6 C py + 32 -0.546393 6 C py 29 0.500037 6 C pz + 33 -0.429972 6 C pz 17 0.380482 2 C py + 48 0.375810 10 C pz 27 -0.372924 6 C px + + Vector 36 Occ=0.000000D+00 E= 8.602575D-01 + MO Center= 2.2D-01, -1.2D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.100231 2 C py 47 0.903319 10 C py + 18 -0.836444 2 C pz 7 0.601219 1 C px + 13 -0.588445 2 C py 34 0.496206 7 H s + 14 0.458579 2 C pz 45 -0.406123 10 C s + 39 -0.361091 9 H s 31 -0.349738 6 C px + + Vector 37 Occ=0.000000D+00 E= 8.699677D-01 + MO Center= 7.0D-01, -4.2D-01, 3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.927371 2 C px 7 0.703009 1 C px + 12 -0.686394 2 C px 31 0.680220 6 C px + 36 -0.585858 8 H s 27 -0.444687 6 C px + 33 0.396442 6 C pz 34 -0.384066 7 H s + 17 0.364153 2 C py 32 -0.311962 6 C py + + Vector 38 Occ=0.000000D+00 E= 9.081191D-01 + MO Center= -3.4D-01, -1.3D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.698667 2 C py 8 -1.312953 1 C py + 30 0.832935 6 C s 45 -0.770138 10 C s + 16 -0.697259 2 C px 22 0.674537 4 H s + 50 0.612771 11 H s 7 0.595092 1 C px + 48 -0.554731 10 C pz 4 0.528287 1 C py + + Vector 39 Occ=0.000000D+00 E= 9.724186D-01 + MO Center= 3.0D-01, 2.0D-01, -2.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.330733 2 C px 46 -1.064797 10 C px + 52 0.859517 12 H s 30 -0.841413 6 C s + 8 0.744043 1 C py 6 0.675220 1 C s + 39 -0.641923 9 H s 32 -0.596353 6 C py + 37 0.572758 8 H s 51 -0.524449 12 H s + + Vector 40 Occ=0.000000D+00 E= 1.000762D+00 + MO Center= -3.8D-01, -9.3D-02, -9.0D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -1.196192 10 C px 9 1.123656 1 C pz + 17 0.922660 2 C py 24 -0.905889 5 H s + 8 -0.854480 1 C py 45 -0.817927 10 C s + 52 0.754172 12 H s 20 0.708999 3 H s + 50 -0.682886 11 H s 18 -0.641483 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.038760D+00 + MO Center= -1.5D-01, 1.3D-01, 2.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.013929 6 C py 50 0.909550 11 H s + 16 -0.829326 2 C px 46 0.798714 10 C px + 35 0.697412 7 H s 20 0.652623 3 H s + 6 -0.609672 1 C s 18 -0.604787 2 C pz + 17 -0.599225 2 C py 49 -0.587357 11 H s + + Vector 42 Occ=0.000000D+00 E= 1.065732D+00 + MO Center= -2.0D-01, -3.6D-01, 1.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.015761 4 H s 32 0.998685 6 C py + 37 -0.976082 8 H s 35 0.904616 7 H s + 46 -0.782680 10 C px 20 -0.770918 3 H s + 8 -0.727805 1 C py 31 0.705994 6 C px + 50 -0.678098 11 H s 52 0.620308 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.085332D+00 + MO Center= -1.1D-01, -3.4D-01, 9.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.003383 8 H s 20 -0.766122 3 H s + 22 0.726667 4 H s 35 -0.711336 7 H s + 21 -0.707666 4 H s 31 -0.687866 6 C px + 32 -0.635541 6 C py 52 -0.597824 12 H s + 33 0.563916 6 C pz 46 0.505943 10 C px + + Vector 44 Occ=0.000000D+00 E= 1.094624D+00 + MO Center= -7.4D-01, -8.2D-01, 2.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.931034 5 H s 24 -0.845193 5 H s + 46 0.608641 10 C px 32 -0.506322 6 C py + 20 0.501828 3 H s 19 -0.423947 3 H s + 21 -0.424631 4 H s 18 0.384983 2 C pz + 31 -0.358924 6 C px 45 0.342637 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.139345D+00 + MO Center= 7.0D-01, 6.8D-01, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.572177 2 C py 47 1.425128 10 C py + 52 -0.976405 12 H s 31 -0.924204 6 C px + 50 -0.906417 11 H s 35 0.786358 7 H s + 37 0.647362 8 H s 51 0.648320 12 H s + 33 -0.625580 6 C pz 32 0.589089 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.143923D+00 + MO Center= -7.2D-01, -4.9D-01, 2.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.027743 5 H s 7 0.693906 1 C px + 46 0.664077 10 C px 22 0.629868 4 H s + 23 -0.603955 5 H s 35 -0.588652 7 H s + 9 -0.578055 1 C pz 8 0.512417 1 C py + 49 0.508618 11 H s 31 0.498993 6 C px + + Vector 47 Occ=0.000000D+00 E= 1.221699D+00 + MO Center= 2.5D-01, 3.5D-01, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.218704 2 C px 30 -1.979728 6 C s + 46 -1.435780 10 C px 31 1.222264 6 C px + 17 -1.185971 2 C py 45 1.026052 10 C s + 6 0.961424 1 C s 15 0.897279 2 C s + 18 0.799921 2 C pz 12 -0.677916 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.471938D+00 + MO Center= 3.0D-01, -4.2D-01, 6.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.243979 2 C px 30 -1.936355 6 C s + 45 -1.884747 10 C s 17 1.720338 2 C py + 32 -1.226386 6 C py 26 0.882926 6 C s + 7 0.812135 1 C px 37 0.770457 8 H s + 31 -0.719509 6 C px 11 0.704079 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.509281D+00 + MO Center= 7.8D-01, -5.5D-01, 2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.891653 2 C py 30 2.312217 6 C s + 6 1.789382 1 C s 45 -1.726896 10 C s + 18 -1.565852 2 C pz 32 -1.372089 6 C py + 31 -1.193383 6 C px 26 -1.083921 6 C s + 35 -0.987459 7 H s 33 0.948915 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.706870D+00 + MO Center= 3.0D-01, 7.9D-01, -1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.869712 10 C s 15 -2.039555 2 C s + 41 -1.726666 10 C s 6 1.274344 1 C s + 17 -1.096505 2 C py 30 -1.089080 6 C s + 47 -0.759303 10 C py 52 -0.656943 12 H s + 26 0.642810 6 C s 48 0.569543 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.853218D+00 + MO Center= 1.2D-01, -3.3D-01, 1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.411761 2 C s 30 -3.410534 6 C s + 6 2.966941 1 C s 16 2.348050 2 C px + 45 -2.225144 10 C s 2 -1.210073 1 C s + 11 -1.194470 2 C s 32 -1.151634 6 C py + 17 1.045062 2 C py 26 1.034809 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.051079D+00 + MO Center= -4.8D-01, -3.6D-01, -6.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.227013 1 C s 15 -3.862204 2 C s + 30 1.522928 6 C s 2 -1.501480 1 C s + 11 1.414343 2 C s 17 1.042455 2 C py + 7 0.825844 1 C px 16 0.750081 2 C px + 45 -0.635835 10 C s 41 0.603237 10 C s center of mass -------------- - x = 0.11751218 y = -0.16001579 z = 0.06206653 + x = 0.11751590 y = -0.16001799 z = 0.06206130 moments of inertia (a.u.) ------------------ - 193.959638685148 -19.918812201504 -11.361205085394 - -19.918812201504 226.592143307982 54.233255408283 - -11.361205085394 54.233255408283 347.956297653883 + 193.959253592538 -19.919095921467 -11.361730386998 + -19.919095921467 226.591500949303 54.232900177587 + -11.361730386998 54.232900177587 347.955103188917 Multipole analysis of the density --------------------------------- @@ -13973,19 +22205,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.329463 -1.640117 -1.640117 2.950771 - 1 0 1 0 0.191754 2.710232 2.710232 -5.228710 - 1 0 0 1 -0.078538 -0.822236 -0.822236 1.565934 + 1 1 0 0 -0.329454 -1.640159 -1.640159 2.950865 + 1 0 1 0 0.191738 2.710252 2.710252 -5.228766 + 1 0 0 1 -0.078522 -0.822162 -0.822162 1.565801 - 2 2 0 0 -19.792457 -71.766295 -71.766295 123.740134 - 2 1 1 0 0.836232 -6.374576 -6.374576 13.585385 - 2 1 0 1 -0.388325 -3.442482 -3.442482 6.496640 - 2 0 2 0 -19.547348 -61.041686 -61.041686 102.536024 - 2 0 1 1 0.096886 16.888347 16.888347 -33.679809 - 2 0 0 2 -20.928639 -24.320226 -24.320226 27.711813 + 2 2 0 0 -19.792323 -71.765989 -71.765989 123.739655 + 2 1 1 0 0.836210 -6.374659 -6.374659 13.585528 + 2 1 0 1 -0.388350 -3.442625 -3.442625 6.496901 + 2 0 2 0 -19.547304 -61.041510 -61.041510 102.535716 + 2 0 1 1 0.096912 16.888211 16.888211 -33.679511 + 2 0 0 2 -20.928578 -24.320226 -24.320226 27.711874 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -14006,28 +22299,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.304363 -1.471350 0.305782 -0.003871 -0.005068 -0.007779 - 2 C 0.228709 -0.145457 0.125294 -0.016676 0.058255 -0.066150 - 3 H -2.878939 -2.163359 -1.519705 0.004360 0.003802 0.013377 - 4 H -3.761319 -0.199961 0.966273 0.007329 -0.007486 -0.003363 - 5 H -2.226646 -3.059758 1.583897 -0.003011 0.007236 -0.005575 - 6 C 2.386908 -1.330768 0.758623 -0.005516 -0.002079 -0.024314 - 7 H 2.407388 -2.921932 2.010053 0.001418 0.017322 0.007192 - 8 H 4.169529 -0.323294 0.616398 -0.001351 -0.000238 0.000086 - 9 H 0.588226 0.326161 -2.818519 0.025438 -0.081098 -0.005618 - 10 C 0.295860 2.325831 -0.870296 -0.024913 0.008349 0.075425 - 11 H -1.142260 3.630469 -0.250850 0.016631 -0.000757 0.020677 - 12 H 2.152108 3.213431 -0.938031 0.000162 0.001762 -0.003956 + 1 C -2.304355 -1.471349 0.305772 -0.003869 -0.005066 -0.007781 + 2 C 0.228717 -0.145480 0.125266 -0.016671 0.058243 -0.066149 + 3 H -2.878944 -2.163356 -1.519710 0.004361 0.003802 0.013377 + 4 H -3.761309 -0.199962 0.966280 0.007327 -0.007485 -0.003362 + 5 H -2.226640 -3.059756 1.583889 -0.003012 0.007236 -0.005575 + 6 C 2.386907 -1.330758 0.758633 -0.005516 -0.002075 -0.024312 + 7 H 2.407378 -2.921909 2.010055 0.001418 0.017327 0.007189 + 8 H 4.169516 -0.323294 0.616409 -0.001356 -0.000241 0.000086 + 9 H 0.588214 0.326151 -2.818527 0.025437 -0.081097 -0.005618 + 10 C 0.295864 2.325831 -0.870294 -0.024906 0.008350 0.075423 + 11 H -1.142252 3.630474 -0.250812 0.016629 -0.000754 0.020678 + 12 H 2.152105 3.213421 -0.938043 0.000159 0.001760 -0.003956 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.24354917669712 + neb: final energy -156.24354681919954 neb: running bead 8 NWChem DFT Module @@ -14037,6 +22330,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -14053,9 +22356,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -14084,7 +22387,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -14096,316 +22399,576 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 91.0 - Time prior to 1st pass: 91.0 + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.898D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2946661608 -2.77D+02 7.38D-03 6.98D-02 91.8 - d= 0,ls=0.0,diis 2 -156.3100316650 -1.54D-02 2.75D-03 7.62D-03 92.1 - d= 0,ls=0.0,diis 3 -156.3102499347 -2.18D-04 1.22D-03 6.64D-03 92.4 - d= 0,ls=0.0,diis 4 -156.3110989364 -8.49D-04 2.55D-04 1.81D-04 92.7 - d= 0,ls=0.0,diis 5 -156.3111156149 -1.67D-05 1.31D-04 5.04D-05 93.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3111226034 -6.99D-06 2.48D-05 1.33D-06 93.3 - d= 0,ls=0.0,diis 7 -156.3111228191 -2.16D-07 6.84D-06 3.75D-08 93.6 + d= 0,ls=0.0,diis 1 -156.2946632701 -2.77D+02 7.38D-03 6.98D-02 17.6 + d= 0,ls=0.0,diis 2 -156.3100297488 -1.54D-02 2.75D-03 7.61D-03 17.6 + d= 0,ls=0.0,diis 3 -156.3102480864 -2.18D-04 1.22D-03 6.64D-03 17.7 + d= 0,ls=0.0,diis 4 -156.3110967039 -8.49D-04 2.55D-04 1.81D-04 17.7 + d= 0,ls=0.0,diis 5 -156.3111133221 -1.66D-05 1.31D-04 5.04D-05 17.8 + d= 0,ls=0.0,diis 6 -156.3111203103 -6.99D-06 2.48D-05 1.33D-06 17.8 + d= 0,ls=0.0,diis 7 -156.3111205262 -2.16D-07 3.90D-06 3.75D-08 17.8 - Total DFT energy = -156.311122819137 - One electron energy = -448.005907327522 - Coulomb energy = 195.262671679442 - Exchange-Corr. energy = -24.597566244684 - Nuclear repulsion energy = 121.029679073628 + Total DFT energy = -156.311120526198 + One electron energy = -448.006084804151 + Coulomb energy = 195.262764415434 + Exchange-Corr. energy = -24.597568650748 + Nuclear repulsion energy = 121.029768513267 - Numeric. integr. density = 31.999981958243 + Numeric. integr. density = 31.999981961816 - Total iterative time = 2.6s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008693D+01 + Vector 1 Occ=2.000000D+00 E=-1.012869D+01 + MO Center= 1.4D-01, 1.5D-02, 1.9D-02, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.936839 2 C s 40 -0.307124 10 C s + 11 0.105946 2 C s 15 -0.098301 2 C s + 45 0.043153 10 C s 41 -0.035471 10 C s + 30 0.030110 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012769D+01 + MO Center= 1.7D-01, 1.1D+00, -4.8D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.937039 10 C s 10 0.306961 2 C s + 41 0.105808 10 C s 45 -0.081337 10 C s + 11 0.033893 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011157D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985958 1 C s 2 0.112720 1 C s + 6 -0.095900 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008690D+01 MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985406 6 C s + 25 0.985406 6 C s 26 0.106802 6 C s + 30 -0.081615 6 C s - Vector 5 Occ=2.000000D+00 E=-8.219970D-01 + Vector 5 Occ=2.000000D+00 E=-8.220065D-01 MO Center= 1.1D-01, 3.1D-02, -5.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.354767 2 C s 45 0.262915 10 C s - 6 0.197699 1 C s 11 0.169445 2 C s - 10 -0.166139 2 C s 30 0.162623 6 C s + 15 0.354783 2 C s 45 0.262929 10 C s + 6 0.197671 1 C s 11 0.169452 2 C s + 10 -0.166143 2 C s 30 0.162607 6 C s + 40 -0.114873 10 C s 41 0.113893 10 C s + 26 0.099249 6 C s 2 0.090469 1 C s - Vector 6 Occ=2.000000D+00 E=-6.983841D-01 + Vector 6 Occ=2.000000D+00 E=-6.983846D-01 MO Center= -6.8D-01, -2.3D-01, -2.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.537468 1 C s 45 -0.363810 10 C s - 1 -0.175899 1 C s 2 0.166125 1 C s + 6 0.537430 1 C s 45 -0.363872 10 C s + 1 -0.175889 1 C s 2 0.166114 1 C s + 40 0.120161 10 C s 13 -0.115174 2 C py + 41 -0.114250 10 C s 23 0.106414 5 H s + 19 0.102620 3 H s 12 -0.101541 2 C px - Vector 7 Occ=2.000000D+00 E=-6.730249D-01 + Vector 7 Occ=2.000000D+00 E=-6.730269D-01 MO Center= 5.9D-01, -1.6D-01, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422678 6 C s 45 -0.332601 10 C s - 26 0.179476 6 C s 6 -0.172276 1 C s - 25 -0.171947 6 C s 12 0.152609 2 C px + 30 0.422659 6 C s 45 -0.332535 10 C s + 26 0.179475 6 C s 6 -0.172381 1 C s + 25 -0.171947 6 C s 12 0.152641 2 C px + 13 -0.120879 2 C py 40 0.109168 10 C s + 41 -0.106397 10 C s 34 0.104300 7 H s - Vector 8 Occ=2.000000D+00 E=-5.226685D-01 + Vector 8 Occ=2.000000D+00 E=-5.226725D-01 MO Center= 3.2D-01, 1.2D-01, 6.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.459920 2 C s 45 -0.262760 10 C s - 30 -0.252540 6 C s 43 -0.204935 10 C py - 6 -0.175497 1 C s + 15 0.459908 2 C s 45 -0.262756 10 C s + 30 -0.252542 6 C s 43 -0.204963 10 C py + 6 -0.175509 1 C s 27 -0.144464 6 C px + 3 0.136396 1 C px 10 -0.122461 2 C s + 11 0.121064 2 C s 51 -0.117658 12 H s - Vector 9 Occ=2.000000D+00 E=-4.666745D-01 + Vector 9 Occ=2.000000D+00 E=-4.666802D-01 MO Center= -6.0D-02, 3.0D-01, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -0.175394 11 H s 43 -0.169859 10 C py - 42 0.167436 10 C px + 49 -0.175404 11 H s 43 -0.169853 10 C py + 42 0.167463 10 C px 3 -0.137811 1 C px + 14 -0.138400 2 C pz 50 -0.127202 11 H s + 46 0.118260 10 C px 19 0.117134 3 H s + 47 -0.117640 10 C py 12 0.116295 2 C px - Vector 10 Occ=2.000000D+00 E=-4.500959D-01 + Vector 10 Occ=2.000000D+00 E=-4.500981D-01 MO Center= 3.6D-01, -1.5D-01, 1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.212998 6 C px 42 -0.183663 10 C px - 30 0.181281 6 C s 4 0.174118 1 C py - 12 -0.170143 2 C px + 27 0.213019 6 C px 42 -0.183664 10 C px + 30 0.181326 6 C s 4 0.174085 1 C py + 12 -0.170129 2 C px 51 -0.143738 12 H s + 46 -0.132652 10 C px 23 -0.131501 5 H s + 16 -0.126752 2 C px 13 0.125915 2 C py - Vector 11 Occ=2.000000D+00 E=-4.317905D-01 + Vector 11 Occ=2.000000D+00 E=-4.317907D-01 MO Center= -1.8D-01, -3.4D-01, 1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.204096 6 C py 21 0.166564 4 H s - 5 0.155318 1 C pz 44 0.153511 10 C pz - 3 -0.152625 1 C px + 28 0.204094 6 C py 21 0.166557 4 H s + 5 0.155296 1 C pz 44 0.153528 10 C pz + 3 -0.152636 1 C px 13 0.145227 2 C py + 22 0.142585 4 H s 32 0.131171 6 C py + 34 -0.130753 7 H s 4 0.125687 1 C py - Vector 12 Occ=2.000000D+00 E=-3.948332D-01 + Vector 12 Occ=2.000000D+00 E=-3.948309D-01 MO Center= -5.4D-01, -3.3D-01, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285777 1 C pz 9 0.227263 1 C pz - 19 -0.200029 3 H s 20 -0.181229 3 H s + 5 0.285783 1 C pz 9 0.227274 1 C pz + 19 -0.200040 3 H s 20 -0.181238 3 H s + 28 -0.136945 6 C py 43 -0.136370 10 C py + 49 -0.127970 11 H s 44 -0.123161 10 C pz + 47 -0.123497 10 C py 38 0.109469 9 H s - Vector 13 Occ=2.000000D+00 E=-3.717006D-01 + Vector 13 Occ=2.000000D+00 E=-3.716998D-01 MO Center= -4.6D-01, -3.6D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.268766 1 C py 8 0.217979 1 C py - 23 -0.213255 5 H s 24 -0.201298 5 H s - 42 0.177389 10 C px + 4 0.268795 1 C py 8 0.217999 1 C py + 23 -0.213279 5 H s 24 -0.201326 5 H s + 42 0.177390 10 C px 21 0.143736 4 H s + 27 -0.144394 6 C px 51 0.138657 12 H s + 22 0.136350 4 H s 52 0.136691 12 H s - Vector 14 Occ=2.000000D+00 E=-3.469971D-01 + Vector 14 Occ=2.000000D+00 E=-3.470007D-01 MO Center= 1.9D-01, -2.2D-02, 4.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.268774 1 C px 12 -0.265832 2 C px - 27 0.212984 6 C px 7 0.209328 1 C px - 16 -0.176132 2 C px 37 0.176977 8 H s - 42 0.170125 10 C px 52 0.169527 12 H s - 36 0.150668 8 H s + 3 0.268770 1 C px 12 -0.265842 2 C px + 27 0.213009 6 C px 7 0.209323 1 C px + 16 -0.176138 2 C px 37 0.176982 8 H s + 42 0.170117 10 C px 52 0.169503 12 H s + 36 0.150676 8 H s 51 0.144723 12 H s - Vector 15 Occ=2.000000D+00 E=-3.304745D-01 + Vector 15 Occ=2.000000D+00 E=-3.304778D-01 MO Center= 2.8D-01, 1.8D-01, -1.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.257663 2 C py 44 0.234440 10 C pz - 48 0.198892 10 C pz 17 0.190144 2 C py - 39 -0.188079 9 H s 29 0.170419 6 C pz - 35 0.155485 7 H s 43 -0.150680 10 C py + 13 0.257659 2 C py 44 0.234429 10 C pz + 48 0.198887 10 C pz 17 0.190136 2 C py + 39 -0.188053 9 H s 29 0.170416 6 C pz + 35 0.155503 7 H s 43 -0.150679 10 C py + 33 0.139806 6 C pz 34 0.139800 7 H s - Vector 16 Occ=2.000000D+00 E=-2.172779D-01 + Vector 16 Occ=2.000000D+00 E=-2.172790D-01 MO Center= 6.6D-01, -2.7D-01, 5.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.314024 6 C pz 18 0.311634 2 C pz - 14 0.279814 2 C pz 29 0.276715 6 C pz - 32 0.227452 6 C py 39 0.215739 9 H s - 28 0.210292 6 C py 48 -0.176082 10 C pz - 44 -0.169385 10 C pz + 33 0.314001 6 C pz 18 0.311652 2 C pz + 14 0.279831 2 C pz 29 0.276698 6 C pz + 32 0.227444 6 C py 39 0.215739 9 H s + 28 0.210286 6 C py 48 -0.176091 10 C pz + 44 -0.169391 10 C pz 38 0.117951 9 H s - Vector 17 Occ=0.000000D+00 E= 4.206878D-02 + Vector 17 Occ=0.000000D+00 E= 4.206979D-02 MO Center= 4.8D-01, -3.9D-01, 9.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.639688 2 C pz 33 -0.516848 6 C pz - 20 0.383714 3 H s 39 0.370991 9 H s - 14 0.356504 2 C pz 32 -0.337562 6 C py - 29 -0.260483 6 C pz 17 0.210639 2 C py - 50 -0.206911 11 H s 22 -0.176883 4 H s + 18 0.639684 2 C pz 33 -0.516878 6 C pz + 20 0.383659 3 H s 39 0.370877 9 H s + 14 0.356504 2 C pz 32 -0.337584 6 C py + 29 -0.260501 6 C pz 17 0.210629 2 C py + 50 -0.206971 11 H s 22 -0.176910 4 H s - Vector 18 Occ=0.000000D+00 E= 7.082398D-02 + Vector 18 Occ=0.000000D+00 E= 7.081558D-02 MO Center= -1.1D-02, 6.6D-01, -1.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.135280 9 H s 45 -0.997387 10 C s - 48 0.639739 10 C pz 50 0.482200 11 H s - 6 -0.417564 1 C s 20 0.309248 3 H s - 22 0.303989 4 H s 44 0.260090 10 C pz - 30 -0.255250 6 C s 7 0.231632 1 C px + 39 1.135310 9 H s 45 -0.997345 10 C s + 48 0.639722 10 C pz 50 0.482209 11 H s + 6 -0.417495 1 C s 20 0.309244 3 H s + 22 0.303929 4 H s 44 0.260087 10 C pz + 30 -0.255184 6 C s 7 0.231609 1 C px - Vector 19 Occ=0.000000D+00 E= 1.361788D-01 - MO Center= 2.5D-01, -8.5D-02, 1.4D-01, r^2= 6.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.361791D-01 + MO Center= 2.5D-01, -8.4D-02, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.252364 1 C s 52 -1.016239 12 H s - 24 -0.950462 5 H s 37 -0.669778 8 H s - 30 0.583964 6 C s 45 0.579370 10 C s - 46 0.506761 10 C px 31 0.478843 6 C px - 35 -0.468465 7 H s 22 -0.459318 4 H s + 6 1.252337 1 C s 52 -1.016383 12 H s + 24 -0.950425 5 H s 37 -0.669715 8 H s + 30 0.583875 6 C s 45 0.579577 10 C s + 46 0.506796 10 C px 31 0.478817 6 C px + 35 -0.468393 7 H s 22 -0.459359 4 H s - Vector 20 Occ=0.000000D+00 E= 1.699822D-01 - MO Center= 1.0D-01, 4.0D-01, 2.9D-03, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.699796D-01 + MO Center= 9.9D-02, 4.1D-01, 2.4D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.958237 11 H s 52 -0.869922 12 H s - 46 0.764768 10 C px 35 0.668935 7 H s - 7 0.657653 1 C px 22 0.632884 4 H s - 37 -0.598396 8 H s 6 -0.533769 1 C s - 48 -0.504786 10 C pz 39 -0.434200 9 H s + 50 0.958978 11 H s 52 -0.869819 12 H s + 46 0.765001 10 C px 35 0.668151 7 H s + 7 0.657890 1 C px 22 0.633927 4 H s + 37 -0.597703 8 H s 6 -0.534035 1 C s + 48 -0.505044 10 C pz 39 -0.434573 9 H s - Vector 21 Occ=0.000000D+00 E= 1.724101D-01 + Vector 21 Occ=0.000000D+00 E= 1.724105D-01 MO Center= -7.0D-01, -5.8D-01, 4.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.251537 4 H s 8 -0.923661 1 C py - 24 -0.859514 5 H s 35 -0.767720 7 H s - 6 -0.711233 1 C s 37 0.559623 8 H s - 32 -0.520648 6 C py 47 -0.398050 10 C py - 39 -0.324106 9 H s 7 0.319253 1 C px + 22 1.250905 4 H s 8 -0.923828 1 C py + 24 -0.859834 5 H s 35 -0.768350 7 H s + 6 -0.710626 1 C s 37 0.560183 8 H s + 32 -0.520983 6 C py 47 -0.397897 10 C py + 39 -0.323671 9 H s 7 0.318577 1 C px - Vector 22 Occ=0.000000D+00 E= 1.849665D-01 + Vector 22 Occ=0.000000D+00 E= 1.849615D-01 MO Center= -6.4D-01, 3.3D-01, -2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.619207 1 C s 50 1.260232 11 H s - 45 -1.157523 10 C s 20 -0.996433 3 H s - 24 -0.682411 5 H s 47 -0.648023 10 C py - 52 0.556595 12 H s 22 -0.426412 4 H s - 48 -0.389621 10 C pz 30 -0.386597 6 C s + 6 1.619276 1 C s 50 1.260182 11 H s + 45 -1.158023 10 C s 20 -0.996245 3 H s + 24 -0.682493 5 H s 47 -0.647964 10 C py + 52 0.557120 12 H s 22 -0.426899 4 H s + 48 -0.389595 10 C pz 30 -0.385954 6 C s - Vector 23 Occ=0.000000D+00 E= 2.019761D-01 + Vector 23 Occ=0.000000D+00 E= 2.019800D-01 MO Center= 1.3D+00, -1.4D-01, 4.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.834762 6 C s 45 -1.247910 10 C s - 37 -1.197018 8 H s 35 -1.042994 7 H s - 52 0.778042 12 H s 6 -0.567321 1 C s - 50 0.558748 11 H s 31 0.376425 6 C px - 16 -0.346740 2 C px 15 0.334114 2 C s + 30 1.834839 6 C s 45 -1.247654 10 C s + 37 -1.197105 8 H s 35 -1.043103 7 H s + 52 0.777838 12 H s 6 -0.567861 1 C s + 50 0.558341 11 H s 31 0.376536 6 C px + 16 -0.346832 2 C px 15 0.334594 2 C s - Vector 24 Occ=0.000000D+00 E= 2.102439D-01 + Vector 24 Occ=0.000000D+00 E= 2.102469D-01 MO Center= -1.2D+00, -6.9D-01, -2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.494925 3 H s 9 1.294853 1 C pz - 22 -0.919341 4 H s 24 -0.712589 5 H s - 15 0.609717 2 C s 45 -0.534897 10 C s - 30 -0.433546 6 C s 50 0.382033 11 H s - 18 -0.378228 2 C pz 5 0.334104 1 C pz + 20 1.495094 3 H s 9 1.294913 1 C pz + 22 -0.919268 4 H s 24 -0.712521 5 H s + 15 0.609737 2 C s 45 -0.534315 10 C s + 30 -0.434028 6 C s 50 0.381617 11 H s + 18 -0.378221 2 C pz 5 0.334108 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.412236D-01 + Vector 25 Occ=0.000000D+00 E= 2.412232D-01 MO Center= 1.8D-01, -2.0D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.997107 5 H s 35 -0.921576 7 H s - 52 -0.904708 12 H s 46 0.869807 10 C px - 50 0.846842 11 H s 37 0.766292 8 H s - 22 -0.692069 4 H s 7 -0.663321 1 C px - 8 0.572585 1 C py 32 -0.574106 6 C py + 24 0.997154 5 H s 35 -0.921579 7 H s + 52 -0.904675 12 H s 46 0.869738 10 C px + 50 0.846665 11 H s 37 0.766324 8 H s + 22 -0.692040 4 H s 7 -0.663457 1 C px + 8 0.572526 1 C py 32 -0.574090 6 C py - Vector 26 Occ=0.000000D+00 E= 2.642282D-01 + Vector 26 Occ=0.000000D+00 E= 2.642221D-01 MO Center= -3.5D-01, -2.0D-01, 1.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.940590 2 C s 6 -1.127800 1 C s - 7 -0.988437 1 C px 45 -0.986735 10 C s - 47 0.922333 10 C py 30 -0.774736 6 C s - 8 -0.764259 1 C py 16 -0.726530 2 C px - 35 0.572107 7 H s 31 0.527520 6 C px + 15 2.940552 2 C s 6 -1.127643 1 C s + 7 -0.988328 1 C px 45 -0.986808 10 C s + 47 0.922468 10 C py 30 -0.774841 6 C s + 8 -0.764285 1 C py 16 -0.726447 2 C px + 35 0.572178 7 H s 31 0.527425 6 C px - Vector 27 Occ=0.000000D+00 E= 3.565839D-01 + Vector 27 Occ=0.000000D+00 E= 3.565787D-01 MO Center= 3.2D-01, 1.6D-01, -5.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.951370 2 C py 45 -1.748157 10 C s - 47 1.601910 10 C py 16 1.494938 2 C px - 32 -1.284749 6 C py 7 1.184921 1 C px - 6 1.087301 1 C s 15 1.078514 2 C s - 37 1.045729 8 H s 35 -1.030562 7 H s + 17 1.951365 2 C py 45 -1.748008 10 C s + 47 1.601821 10 C py 16 1.494871 2 C px + 32 -1.284774 6 C py 7 1.184976 1 C px + 6 1.087338 1 C s 15 1.078168 2 C s + 37 1.045849 8 H s 35 -1.030671 7 H s - Vector 28 Occ=0.000000D+00 E= 4.393058D-01 + Vector 28 Occ=0.000000D+00 E= 4.393110D-01 MO Center= 1.0D+00, -5.1D-01, 3.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.825231 6 C s 16 -2.501984 2 C px - 31 -2.468932 6 C px 15 -2.099581 2 C s - 17 1.627817 2 C py 32 1.111538 6 C py - 18 -1.052025 2 C pz 33 -0.891760 6 C pz - 46 0.883645 10 C px 8 -0.858447 1 C py + 30 2.825324 6 C s 16 -2.502042 2 C px + 31 -2.468975 6 C px 15 -2.099820 2 C s + 17 1.627698 2 C py 32 1.111568 6 C py + 18 -1.052030 2 C pz 33 -0.891863 6 C pz + 46 0.883620 10 C px 8 -0.858436 1 C py - Vector 29 Occ=0.000000D+00 E= 6.442044D-01 + Vector 29 Occ=0.000000D+00 E= 6.442028D-01 MO Center= -5.3D-01, 9.0D-02, -1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.617682 1 C py 46 -0.585911 10 C px - 4 -0.466556 1 C py 42 0.452344 10 C px - 9 -0.384064 1 C pz 23 0.384451 5 H s - 47 -0.364636 10 C py 15 -0.343410 2 C s - 51 0.311268 12 H s 43 0.297109 10 C py + 8 0.617626 1 C py 46 -0.585930 10 C px + 4 -0.466544 1 C py 42 0.452354 10 C px + 9 -0.384037 1 C pz 23 0.384444 5 H s + 47 -0.364659 10 C py 15 -0.343426 2 C s + 51 0.311280 12 H s 43 0.297126 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.836373D-01 + MO Center= -2.4D-01, -4.1D-01, 4.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.899057 1 C px 3 -0.641714 1 C px + 16 0.551059 2 C px 32 -0.496975 6 C py + 46 -0.495766 10 C px 47 0.362764 10 C py + 43 -0.312910 10 C py 6 0.310351 1 C s + 34 -0.301893 7 H s 31 -0.282446 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.185788D-01 + MO Center= -2.0D-01, -5.2D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.663351 1 C pz 8 0.621124 1 C py + 7 0.477502 1 C px 33 0.436322 6 C pz + 14 -0.403078 2 C pz 5 -0.381568 1 C pz + 16 0.380958 2 C px 19 0.382342 3 H s + 29 -0.380269 6 C pz 4 -0.338413 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.259762D-01 + MO Center= 2.5D-01, 3.1D-01, -1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.932748 10 C py 16 -0.748708 2 C px + 15 0.568015 2 C s 7 -0.529662 1 C px + 43 -0.530116 10 C py 30 0.455704 6 C s + 29 -0.447020 6 C pz 44 0.442899 10 C pz + 9 0.436143 1 C pz 48 -0.369198 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.787876D-01 + MO Center= 2.4D-01, 3.2D-01, -8.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.866898 10 C pz 47 0.776236 10 C py + 18 -0.719759 2 C pz 44 -0.658628 10 C pz + 33 0.636985 6 C pz 29 -0.512450 6 C pz + 8 -0.472616 1 C py 30 0.416957 6 C s + 9 -0.352777 1 C pz 17 0.343001 2 C py + + Vector 34 Occ=0.000000D+00 E= 8.067923D-01 + MO Center= 1.2D-01, 1.2D-01, -1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.978474 1 C pz 16 -0.983168 2 C px + 18 -0.949341 2 C pz 30 0.891882 6 C s + 45 -0.577115 10 C s 32 -0.545464 6 C py + 17 0.505780 2 C py 28 0.479072 6 C py + 6 -0.455884 1 C s 38 0.450759 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.198371D-01 + MO Center= 5.8D-01, 3.0D-01, 1.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.662031 10 C py 39 -0.653327 9 H s + 33 0.614208 6 C pz 48 -0.578195 10 C pz + 17 -0.492138 2 C py 29 -0.480725 6 C pz + 44 0.410943 10 C pz 13 0.393839 2 C py + 49 0.389062 11 H s 18 -0.312507 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.610832D-01 + MO Center= 6.6D-01, -5.6D-01, 4.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.895323 2 C py 18 -0.897991 2 C pz + 47 0.745266 10 C py 34 0.649513 7 H s + 31 -0.541663 6 C px 14 0.495286 2 C pz + 13 -0.452989 2 C py 36 0.444808 8 H s + 45 -0.418731 10 C s 7 0.409950 1 C px + + Vector 37 Occ=0.000000D+00 E= 8.669668D-01 + MO Center= 2.5D-01, -2.9D-01, 2.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.880626 2 C px 7 0.801478 1 C px + 12 -0.669213 2 C px 17 0.578563 2 C py + 18 -0.493748 2 C pz 36 -0.495922 8 H s + 48 -0.477000 10 C pz 31 0.462908 6 C px + 39 -0.405654 9 H s 8 0.401551 1 C py + + Vector 38 Occ=0.000000D+00 E= 9.122955D-01 + MO Center= -2.8D-01, -2.0D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.542320 2 C py 8 -1.193007 1 C py + 48 -0.811188 10 C pz 7 0.685895 1 C px + 30 0.683944 6 C s 22 0.680091 4 H s + 16 -0.650491 2 C px 39 -0.651190 9 H s + 9 -0.639291 1 C pz 45 -0.629821 10 C s + + Vector 39 Occ=0.000000D+00 E= 9.817615D-01 + MO Center= 5.8D-01, 4.8D-01, -3.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.348450 10 C px 16 -1.082111 2 C px + 52 -1.037000 12 H s 37 -0.818874 8 H s + 6 -0.751284 1 C s 32 0.696502 6 C py + 39 0.667414 9 H s 18 0.629459 2 C pz + 31 0.614328 6 C px 42 -0.616881 10 C px + + Vector 40 Occ=0.000000D+00 E= 1.002525D+00 + MO Center= -7.4D-01, -5.2D-01, -2.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.074996 1 C pz 8 1.067279 1 C py + 24 0.962530 5 H s 20 -0.802273 3 H s + 17 -0.722741 2 C py 45 0.704134 10 C s + 7 -0.673631 1 C px 30 -0.671700 6 C s + 18 0.604903 2 C pz 5 0.575805 1 C pz + + Vector 41 Occ=0.000000D+00 E= 1.023710D+00 + MO Center= -1.6D-01, 6.3D-01, 1.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.071474 11 H s 46 0.995877 10 C px + 16 -0.787337 2 C px 49 -0.752798 11 H s + 32 0.689724 6 C py 18 -0.566865 2 C pz + 35 0.566287 7 H s 6 -0.544483 1 C s + 52 -0.533009 12 H s 42 -0.497841 10 C px + + Vector 42 Occ=0.000000D+00 E= 1.064349D+00 + MO Center= 5.2D-01, -2.0D-01, 2.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.201784 8 H s 32 1.125964 6 C py + 35 1.069680 7 H s 46 -0.880711 10 C px + 31 0.865552 6 C px 22 0.787404 4 H s + 50 -0.758861 11 H s 52 0.750674 12 H s + 8 -0.653320 1 C py 28 -0.559122 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.078099D+00 + MO Center= -7.6D-01, -5.5D-01, -1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.134631 3 H s 22 -0.877537 4 H s + 19 -0.726899 3 H s 21 0.642344 4 H s + 37 -0.622790 8 H s 35 0.602681 7 H s + 39 -0.587135 9 H s 9 0.540482 1 C pz + 32 0.504478 6 C py 16 -0.486691 2 C px + + Vector 44 Occ=0.000000D+00 E= 1.090720D+00 + MO Center= -7.9D-01, -6.7D-01, 2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.903973 5 H s 46 0.756928 10 C px + 24 -0.752921 5 H s 31 -0.523275 6 C px + 21 -0.505449 4 H s 32 -0.497895 6 C py + 22 0.413917 4 H s 19 -0.388915 3 H s + 51 -0.366914 12 H s 20 0.353111 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.136589D+00 + MO Center= -9.7D-01, -2.4D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.058281 5 H s 17 0.826161 2 C py + 46 0.700011 10 C px 47 0.702605 10 C py + 49 0.637564 11 H s 23 -0.627263 5 H s + 6 -0.608727 1 C s 7 0.602525 1 C px + 22 0.587411 4 H s 9 -0.577008 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.138988D+00 + MO Center= 1.0D+00, 3.1D-01, 4.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.141945 10 C py 17 1.070615 2 C py + 31 -1.045125 6 C px 35 0.956853 7 H s + 52 -0.947281 12 H s 16 -0.796444 2 C px + 37 0.770008 8 H s 32 0.728526 6 C py + 51 0.707423 12 H s 33 -0.692120 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.212893D+00 + MO Center= 2.0D-01, 2.9D-01, -2.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.978577 2 C px 30 -1.852752 6 C s + 45 1.195789 10 C s 31 1.166157 6 C px + 17 -1.151622 2 C py 46 -0.999922 10 C px + 18 0.839808 2 C pz 15 0.802811 2 C s + 6 0.763735 1 C s 8 0.666757 1 C py + + Vector 48 Occ=0.000000D+00 E= 1.454294D+00 + MO Center= 4.4D-01, -4.3D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.663514 6 C s 16 -1.380016 2 C px + 26 -1.288307 6 C s 11 -0.872067 2 C s + 15 0.692074 2 C s 37 -0.686363 8 H s + 2 -0.641753 1 C s 35 -0.588716 7 H s + 7 -0.545914 1 C px 45 0.461991 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.493117D+00 + MO Center= 7.1D-01, -5.0D-01, 2.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.446982 2 C py 45 -2.363798 10 C s + 32 -2.082806 6 C py 16 2.066362 2 C px + 6 1.613157 1 C s 18 -1.489046 2 C pz + 31 -1.434406 6 C px 33 1.047901 6 C pz + 35 -0.830536 7 H s 7 0.762328 1 C px + + Vector 50 Occ=0.000000D+00 E= 1.769219D+00 + MO Center= 2.1D-01, 6.7D-02, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.583965 1 C s 45 2.543524 10 C s + 30 -2.303682 6 C s 41 -1.321200 10 C s + 16 1.304394 2 C px 2 -1.108716 1 C s + 26 0.997805 6 C s 32 -0.684037 6 C py + 52 -0.519064 12 H s 24 -0.490616 5 H s + + Vector 51 Occ=0.000000D+00 E= 1.835312D+00 + MO Center= 4.4D-01, 1.2D-01, 9.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.041541 2 C s 30 -3.371033 6 C s + 45 -3.001867 10 C s 11 -1.656739 2 C s + 16 1.542036 2 C px 41 0.984629 10 C s + 26 0.847609 6 C s 31 0.775707 6 C px + 32 -0.724518 6 C py 47 0.692477 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.043406D+00 + MO Center= -6.7D-01, -2.3D-01, -1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.714275 1 C s 45 -2.543426 10 C s + 15 -1.958896 2 C s 17 1.842906 2 C py + 2 -1.661820 1 C s 16 1.522661 2 C px + 41 1.095810 10 C s 7 0.905919 1 C px + 11 0.794770 2 C s 47 0.754282 10 C py center of mass -------------- - x = 0.13641432 y = -0.19435182 z = 0.07309013 + x = 0.13641966 y = -0.19435414 z = 0.07308568 moments of inertia (a.u.) ------------------ - 199.950092773327 -22.113759354647 -16.331698506111 - -22.113759354647 233.881803535864 63.154063556619 - -16.331698506111 63.154063556619 343.404152913100 + 199.950197841743 -22.113925905219 -16.332505757564 + -22.113925905219 233.881476034093 63.153929305274 + -16.332505757564 63.153929305274 343.403050688950 Multipole analysis of the density --------------------------------- @@ -14414,19 +22977,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.228042 -1.830419 -1.830419 3.432797 - 1 0 1 0 0.120139 3.112228 3.112228 -6.104318 - 1 0 0 1 -0.048423 -0.947736 -0.947736 1.847049 + 1 1 0 0 -0.227800 -1.830366 -1.830366 3.432933 + 1 0 1 0 0.119885 3.112131 3.112131 -6.104377 + 1 0 0 1 -0.048443 -0.947689 -0.947689 1.846935 - 2 2 0 0 -19.459099 -71.114314 -71.114314 122.769529 - 2 1 1 0 0.614639 -7.034031 -7.034031 14.682701 - 2 1 0 1 -0.213246 -4.955217 -4.955217 9.697188 - 2 0 2 0 -19.451841 -60.524562 -60.524562 101.597283 - 2 0 1 1 -0.091280 19.747448 19.747448 -39.586177 - 2 0 0 2 -20.814843 -26.991246 -26.991246 33.167650 + 2 2 0 0 -19.458381 -71.113739 -71.113739 122.769097 + 2 1 1 0 0.614382 -7.034188 -7.034188 14.682757 + 2 1 0 1 -0.213053 -4.955325 -4.955325 9.697596 + 2 0 2 0 -19.451725 -60.524425 -60.524425 101.597126 + 2 0 1 1 -0.091251 19.747368 19.747368 -39.585987 + 2 0 0 2 -20.814674 -26.991284 -26.991284 33.167895 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -14447,28 +23071,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.278668 -1.516396 0.319772 -0.004380 -0.004810 -0.005519 - 2 C 0.264809 -0.210078 0.149505 -0.011302 0.034129 -0.063226 - 3 H -2.900025 -2.125091 -1.530418 0.003401 0.002514 0.010850 - 4 H -3.710061 -0.247472 1.059140 0.005548 -0.005734 -0.002813 - 5 H -2.195040 -3.159653 1.535438 -0.002149 0.006153 -0.003948 - 6 C 2.390445 -1.320250 0.928177 -0.003466 -0.004127 -0.015506 - 7 H 2.384301 -2.966147 2.115291 0.000107 0.014170 0.005682 - 8 H 4.186873 -0.338835 0.786111 -0.000871 -0.000316 -0.000242 - 9 H 0.317908 0.810625 -2.968030 0.019547 -0.076474 -0.011366 - 10 C 0.326932 2.249859 -1.021828 -0.018888 0.032281 0.071463 - 11 H -1.067626 3.583507 -0.329928 0.013110 0.001240 0.019156 - 12 H 2.195353 3.119945 -1.074311 -0.000657 0.000973 -0.004532 + 1 C -2.278658 -1.516395 0.319762 -0.004374 -0.004802 -0.005512 + 2 C 0.264827 -0.210107 0.149477 -0.011293 0.034119 -0.063222 + 3 H -2.900035 -2.125088 -1.530423 0.003399 0.002512 0.010848 + 4 H -3.710052 -0.247474 1.059149 0.005547 -0.005737 -0.002813 + 5 H -2.195036 -3.159654 1.535428 -0.002151 0.006152 -0.003948 + 6 C 2.390444 -1.320237 0.928195 -0.003478 -0.004123 -0.015511 + 7 H 2.384293 -2.966131 2.115288 0.000108 0.014171 0.005684 + 8 H 4.186862 -0.338837 0.786127 -0.000870 -0.000318 -0.000241 + 9 H 0.317895 0.810611 -2.968041 0.019547 -0.076474 -0.011371 + 10 C 0.326933 2.249860 -1.021831 -0.018885 0.032286 0.071467 + 11 H -1.067623 3.583524 -0.329885 0.013108 0.001242 0.019153 + 12 H 2.195351 3.119940 -1.074328 -0.000659 0.000972 -0.004533 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.31112281913653 + neb: final energy -156.31112052619824 neb: running bead 9 NWChem DFT Module @@ -14478,6 +23102,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -14494,9 +23128,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -14525,7 +23159,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -14537,315 +23171,576 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 94.3 - Time prior to 1st pass: 94.3 + Time after variat. SCF: 18.1 + Time prior to 1st pass: 18.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216103 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.930D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152461 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3458041811 -2.77D+02 5.94D-03 6.14D-02 95.4 - d= 0,ls=0.0,diis 2 -156.3574655502 -1.17D-02 1.92D-03 4.61D-03 95.7 - d= 0,ls=0.0,diis 3 -156.3576468422 -1.81D-04 8.30D-04 3.79D-03 96.0 - d= 0,ls=0.0,diis 4 -156.3581191900 -4.72D-04 8.58D-05 1.32D-05 96.3 - d= 0,ls=0.0,diis 5 -156.3581206251 -1.44D-06 4.27D-05 6.09D-06 96.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3581213024 -6.77D-07 1.77D-05 9.46D-07 96.9 - d= 0,ls=0.0,diis 7 -156.3581214356 -1.33D-07 5.35D-06 2.61D-08 97.2 + d= 0,ls=0.0,diis 1 -156.3458048497 -2.77D+02 5.94D-03 6.14D-02 18.1 + d= 0,ls=0.0,diis 2 -156.3574655370 -1.17D-02 1.92D-03 4.60D-03 18.2 + d= 0,ls=0.0,diis 3 -156.3576471008 -1.82D-04 8.28D-04 3.79D-03 18.2 + d= 0,ls=0.0,diis 4 -156.3581185118 -4.71D-04 8.32D-05 1.23D-05 18.2 + d= 0,ls=0.0,diis 5 -156.3581200382 -1.53D-06 3.84D-05 4.59D-06 18.3 + d= 0,ls=0.0,diis 6 -156.3581205155 -4.77D-07 1.75D-05 9.76D-07 18.3 + d= 0,ls=0.0,diis 7 -156.3581206511 -1.36D-07 2.93D-06 2.69D-08 18.4 - Total DFT energy = -156.358121435632 - One electron energy = -446.640869948858 - Coulomb energy = 194.597635866666 - Exchange-Corr. energy = -24.609225769851 - Nuclear repulsion energy = 120.294338416412 + Total DFT energy = -156.358120651062 + One electron energy = -446.640917878301 + Coulomb energy = 194.597656393636 + Exchange-Corr. energy = -24.609225954140 + Nuclear repulsion energy = 120.294366787743 - Numeric. integr. density = 32.000016418653 + Numeric. integr. density = 32.000016417513 - Total iterative time = 2.9s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009557D+01 + Vector 1 Occ=2.000000D+00 E=-1.012613D+01 + MO Center= 1.6D-01, -1.4D-01, 8.6D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985198 2 C s 11 0.110333 2 C s + 15 -0.096617 2 C s 30 0.033440 6 C s + 40 -0.031048 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011514D+01 + MO Center= 1.8D-01, 1.1D+00, -6.1D-01, r^2= 6.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983290 10 C s 41 0.112533 10 C s + 45 -0.095708 10 C s 1 -0.072354 1 C s + 10 0.029070 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011142D+01 + MO Center= -1.2D+00, -8.2D-01, 1.7D-01, r^2= 6.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.983365 1 C s 2 0.112187 1 C s + 6 -0.094481 1 C s 40 0.070876 10 C s + 10 0.025483 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009558D+01 MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985259 6 C s + 25 0.985258 6 C s 26 0.106590 6 C s + 30 -0.081385 6 C s - Vector 5 Occ=2.000000D+00 E=-8.109861D-01 - MO Center= 1.1D-01, -5.8D-02, 5.3D-05, r^2= 1.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.109784D-01 + MO Center= 1.1D-01, -5.8D-02, 6.7D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.334035 2 C s 45 0.260547 10 C s - 6 0.219110 1 C s 30 0.185299 6 C s - 11 0.171045 2 C s 10 -0.163262 2 C s + 15 0.334035 2 C s 45 0.260558 10 C s + 6 0.219064 1 C s 30 0.185327 6 C s + 11 0.171046 2 C s 10 -0.163263 2 C s + 40 -0.108485 10 C s 26 0.107309 6 C s + 41 0.106891 10 C s 25 -0.096968 6 C s - Vector 6 Occ=2.000000D+00 E=-6.940442D-01 - MO Center= -5.7D-01, -9.6D-02, -1.1D-01, r^2= 2.7D+00 + Vector 6 Occ=2.000000D+00 E=-6.940297D-01 + MO Center= -5.7D-01, -9.5D-02, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.509834 1 C s 45 -0.415253 10 C s - 1 -0.166101 1 C s 2 0.156657 1 C s + 6 0.509764 1 C s 45 -0.415335 10 C s + 1 -0.166082 1 C s 2 0.156636 1 C s + 40 0.134826 10 C s 41 -0.126682 10 C s + 13 -0.112697 2 C py 23 0.101296 5 H s + 19 0.095348 3 H s 21 0.093686 4 H s - Vector 7 Occ=2.000000D+00 E=-6.767236D-01 - MO Center= 5.1D-01, -2.0D-01, 1.8D-01, r^2= 2.6D+00 + Vector 7 Occ=2.000000D+00 E=-6.767233D-01 + MO Center= 5.1D-01, -2.1D-01, 1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.419443 6 C s 45 -0.323225 10 C s - 6 -0.225160 1 C s 26 0.177095 6 C s - 25 -0.168534 6 C s 12 0.155144 2 C px + 30 0.419453 6 C s 45 -0.323117 10 C s + 6 -0.225312 1 C s 26 0.177095 6 C s + 25 -0.168534 6 C s 12 0.155169 2 C px + 40 0.105157 10 C s 41 -0.101106 10 C s + 34 0.100249 7 H s 13 -0.098911 2 C py - Vector 8 Occ=2.000000D+00 E=-5.187479D-01 + Vector 8 Occ=2.000000D+00 E=-5.187455D-01 MO Center= 4.2D-01, -1.8D-01, 1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.467734 2 C s 30 -0.267556 6 C s - 45 -0.221521 10 C s 6 -0.181296 1 C s - 27 -0.173566 6 C px 43 -0.160748 10 C py + 15 0.467731 2 C s 30 -0.267551 6 C s + 45 -0.221511 10 C s 6 -0.181302 1 C s + 27 -0.173588 6 C px 43 -0.160750 10 C py + 3 0.146067 1 C px 11 0.134872 2 C s + 10 -0.132051 2 C s 36 -0.124033 8 H s - Vector 9 Occ=2.000000D+00 E=-4.538229D-01 + Vector 9 Occ=2.000000D+00 E=-4.538190D-01 MO Center= 1.1D-01, 1.5D-01, -3.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.195383 10 C py 49 0.171402 11 H s + 43 0.195370 10 C py 49 0.171396 11 H s + 28 -0.138416 6 C py 14 0.133513 2 C pz + 50 0.133063 11 H s 3 0.129840 1 C px + 47 0.128948 10 C py 5 0.124546 1 C pz + 27 -0.124819 6 C px 42 -0.124584 10 C px - Vector 10 Occ=2.000000D+00 E=-4.470800D-01 + Vector 10 Occ=2.000000D+00 E=-4.470765D-01 MO Center= 2.9D-01, -1.6D-01, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.197699 2 C px 42 0.195900 10 C px - 27 -0.179764 6 C px 4 -0.175726 1 C py - 30 -0.150592 6 C s + 12 0.197701 2 C px 42 0.195906 10 C px + 27 -0.179766 6 C px 4 -0.175684 1 C py + 30 -0.150556 6 C s 51 0.149198 12 H s + 46 0.142359 10 C px 16 0.139120 2 C px + 23 0.137615 5 H s 8 -0.123189 1 C py - Vector 11 Occ=2.000000D+00 E=-4.378075D-01 + Vector 11 Occ=2.000000D+00 E=-4.377996D-01 MO Center= -1.1D-01, -4.5D-02, -7.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.218701 10 C pz 28 0.172833 6 C py - 13 0.154205 2 C py 48 0.153424 10 C pz - 38 -0.152593 9 H s + 44 0.218738 10 C pz 28 0.172814 6 C py + 13 0.154191 2 C py 48 0.153460 10 C pz + 38 -0.152614 9 H s 21 0.149746 4 H s + 4 0.141035 1 C py 39 -0.140703 9 H s + 3 -0.132033 1 C px 22 0.129926 4 H s - Vector 12 Occ=2.000000D+00 E=-3.933413D-01 + Vector 12 Occ=2.000000D+00 E=-3.933261D-01 MO Center= -8.5D-01, -1.7D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.294289 1 C pz 9 0.233142 1 C pz - 19 -0.203603 3 H s 20 -0.185335 3 H s - 44 -0.153005 10 C pz + 5 0.294292 1 C pz 9 0.233148 1 C pz + 19 -0.203610 3 H s 20 -0.185349 3 H s + 44 -0.152954 10 C pz 43 -0.144089 10 C py + 21 0.143208 4 H s 49 -0.139662 11 H s + 22 0.126984 4 H s 48 -0.127299 10 C pz - Vector 13 Occ=2.000000D+00 E=-3.696194D-01 + Vector 13 Occ=2.000000D+00 E=-3.696098D-01 MO Center= -3.9D-01, -4.9D-01, 2.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.239374 1 C py 23 -0.211393 5 H s - 24 -0.200165 5 H s 8 0.194887 1 C py - 27 -0.167290 6 C px 42 0.163312 10 C px + 4 0.239372 1 C py 23 -0.211411 5 H s + 24 -0.200191 5 H s 8 0.194881 1 C py + 27 -0.167250 6 C px 42 0.163320 10 C px + 5 -0.139508 1 C pz 21 0.132709 4 H s + 3 -0.130077 1 C px 22 0.128265 4 H s - Vector 14 Occ=2.000000D+00 E=-3.512805D-01 + Vector 14 Occ=2.000000D+00 E=-3.512752D-01 MO Center= 1.1D-01, 4.0D-01, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.255143 2 C px 42 -0.244335 10 C px - 3 -0.222881 1 C px 46 -0.205710 10 C px - 52 -0.185111 12 H s 27 -0.180286 6 C px - 51 -0.176260 12 H s 7 -0.174201 1 C px - 16 0.159983 2 C px + 12 0.255145 2 C px 42 -0.244309 10 C px + 3 -0.222885 1 C px 46 -0.205686 10 C px + 52 -0.185092 12 H s 27 -0.180281 6 C px + 51 -0.176238 12 H s 7 -0.174203 1 C px + 16 0.159983 2 C px 39 0.134942 9 H s - Vector 15 Occ=2.000000D+00 E=-3.340137D-01 + Vector 15 Occ=2.000000D+00 E=-3.340088D-01 MO Center= 4.1D-01, -1.5D-01, 9.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.260951 2 C py 44 0.201603 10 C pz - 43 -0.195884 10 C py 17 0.185579 2 C py - 35 0.179344 7 H s 34 0.163639 7 H s - 28 -0.162170 6 C py 48 0.159010 10 C pz + 13 0.260961 2 C py 44 0.201605 10 C pz + 43 -0.195890 10 C py 17 0.185588 2 C py + 35 0.179321 7 H s 34 0.163617 7 H s + 28 -0.162134 6 C py 48 0.159014 10 C pz + 3 -0.146357 1 C px 37 -0.143074 8 H s - Vector 16 Occ=2.000000D+00 E=-2.359906D-01 + Vector 16 Occ=2.000000D+00 E=-2.359908D-01 MO Center= 6.2D-01, -3.7D-01, 2.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.313998 6 C pz 18 0.294236 2 C pz - 14 0.285216 2 C pz 29 0.284607 6 C pz - 32 0.208441 6 C py 28 0.197503 6 C py - 39 0.154875 9 H s + 33 0.314005 6 C pz 18 0.294220 2 C pz + 14 0.285206 2 C pz 29 0.284613 6 C pz + 32 0.208447 6 C py 28 0.197508 6 C py + 39 0.154872 9 H s 20 0.125314 3 H s + 17 0.112422 2 C py 22 -0.112981 4 H s - Vector 17 Occ=0.000000D+00 E= 4.021060D-02 + Vector 17 Occ=0.000000D+00 E= 4.021343D-02 MO Center= 5.2D-01, -3.8D-01, 2.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.578431 2 C pz 33 -0.529562 6 C pz - 32 -0.349265 6 C py 14 0.338373 2 C pz - 20 0.317442 3 H s 29 -0.280266 6 C pz - 17 0.268301 2 C py 39 0.263253 9 H s - 50 -0.241045 11 H s 22 -0.227567 4 H s + 18 0.578447 2 C pz 33 -0.529553 6 C pz + 32 -0.349267 6 C py 14 0.338380 2 C pz + 20 0.317412 3 H s 29 -0.280262 6 C pz + 17 0.268305 2 C py 39 0.263234 9 H s + 50 -0.241070 11 H s 22 -0.227572 4 H s - Vector 18 Occ=0.000000D+00 E= 1.135264D-01 + Vector 18 Occ=0.000000D+00 E= 1.135314D-01 MO Center= -2.8D-01, 3.0D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.305184 10 C s 6 1.076763 1 C s - 39 -0.928444 9 H s 50 -0.656183 11 H s - 20 -0.632662 3 H s 22 -0.608016 4 H s - 30 0.536923 6 C s 52 -0.501159 12 H s - 24 -0.471164 5 H s 48 -0.434995 10 C pz + 45 1.305259 10 C s 6 1.076626 1 C s + 39 -0.928445 9 H s 50 -0.656223 11 H s + 20 -0.632563 3 H s 22 -0.607928 4 H s + 30 0.537005 6 C s 52 -0.501248 12 H s + 24 -0.471138 5 H s 48 -0.434980 10 C pz - Vector 19 Occ=0.000000D+00 E= 1.472728D-01 + Vector 19 Occ=0.000000D+00 E= 1.472752D-01 MO Center= 2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.940825 12 H s 24 0.924065 5 H s - 39 -0.758297 9 H s 46 -0.743504 10 C px - 37 0.585770 8 H s 6 -0.510427 1 C s - 30 -0.471589 6 C s 31 -0.450193 6 C px - 35 0.438016 7 H s 8 0.411609 1 C py + 52 0.940888 12 H s 24 0.923859 5 H s + 39 -0.758341 9 H s 46 -0.743571 10 C px + 37 0.585903 8 H s 6 -0.510300 1 C s + 30 -0.471689 6 C s 31 -0.450244 6 C px + 35 0.437995 7 H s 8 0.411501 1 C py - Vector 20 Occ=0.000000D+00 E= 1.698518D-01 + Vector 20 Occ=0.000000D+00 E= 1.698546D-01 MO Center= 4.5D-01, -5.8D-01, 5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.030765 7 H s 37 -0.882221 8 H s - 24 0.743836 5 H s 8 0.705055 1 C py - 32 0.661014 6 C py 22 -0.536931 4 H s - 52 -0.498989 12 H s 31 0.387753 6 C px - 6 0.381575 1 C s 33 -0.374608 6 C pz + 35 1.030918 7 H s 37 -0.882275 8 H s + 24 0.743937 5 H s 8 0.704970 1 C py + 32 0.661099 6 C py 22 -0.536596 4 H s + 52 -0.499019 12 H s 31 0.387798 6 C px + 6 0.381087 1 C s 33 -0.374679 6 C pz - Vector 21 Occ=0.000000D+00 E= 1.802773D-01 - MO Center= -8.4D-01, 1.0D-01, -2.8D-01, r^2= 5.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.802849D-01 + MO Center= -8.4D-01, 1.0D-01, -2.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.638551 1 C s 22 -1.249277 4 H s - 45 -1.128764 10 C s 39 0.863492 9 H s - 52 0.771103 12 H s 20 -0.762881 3 H s - 7 -0.548568 1 C px 48 0.470046 10 C pz - 24 -0.351910 5 H s 46 -0.327862 10 C px + 6 1.638775 1 C s 22 -1.249440 4 H s + 45 -1.128850 10 C s 39 0.863411 9 H s + 52 0.771036 12 H s 20 -0.762924 3 H s + 7 -0.548525 1 C px 48 0.469913 10 C pz + 24 -0.351841 5 H s 46 -0.327800 10 C px - Vector 22 Occ=0.000000D+00 E= 1.892683D-01 + Vector 22 Occ=0.000000D+00 E= 1.892727D-01 MO Center= -4.8D-01, 4.0D-01, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.340965 11 H s 6 0.944231 1 C s - 20 -0.815387 3 H s 47 -0.735064 10 C py - 48 -0.681405 10 C pz 24 -0.641812 5 H s - 39 -0.609889 9 H s 30 -0.595242 6 C s - 45 -0.549941 10 C s 8 -0.478847 1 C py + 50 1.341147 11 H s 6 0.944218 1 C s + 20 -0.814989 3 H s 47 -0.735116 10 C py + 48 -0.681583 10 C pz 24 -0.641984 5 H s + 39 -0.610114 9 H s 30 -0.595262 6 C s + 45 -0.549951 10 C s 8 -0.478801 1 C py - Vector 23 Occ=0.000000D+00 E= 1.983328D-01 + Vector 23 Occ=0.000000D+00 E= 1.983306D-01 MO Center= 1.1D+00, -1.5D-01, 4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.779947 6 C s 45 -1.148766 10 C s - 37 -1.111621 8 H s 35 -1.021056 7 H s - 52 0.782991 12 H s 50 0.598024 11 H s - 6 -0.553352 1 C s 24 0.435223 5 H s - 16 -0.352128 2 C px 17 0.342077 2 C py + 30 1.779886 6 C s 45 -1.148782 10 C s + 37 -1.111609 8 H s 35 -1.021021 7 H s + 52 0.783117 12 H s 50 0.598129 11 H s + 6 -0.553483 1 C s 24 0.435144 5 H s + 16 -0.352099 2 C px 17 0.342075 2 C py - Vector 24 Occ=0.000000D+00 E= 2.087188D-01 + Vector 24 Occ=0.000000D+00 E= 2.087309D-01 MO Center= -1.2D+00, -3.4D-01, -3.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.403910 3 H s 9 1.169856 1 C pz - 22 -0.963973 4 H s 50 0.670318 11 H s - 39 -0.608807 9 H s 48 -0.515487 10 C pz - 24 -0.450541 5 H s 45 -0.437022 10 C s - 15 0.430365 2 C s 5 0.302649 1 C pz + 20 1.404229 3 H s 9 1.170051 1 C pz + 22 -0.964086 4 H s 50 0.669773 11 H s + 39 -0.608615 9 H s 48 -0.515227 10 C pz + 24 -0.450444 5 H s 45 -0.436559 10 C s + 15 0.430422 2 C s 5 0.302688 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.366985D-01 + Vector 25 Occ=0.000000D+00 E= 2.367015D-01 MO Center= 1.7D-01, -2.3D-01, 3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.084738 5 H s 52 -0.965217 12 H s - 46 0.848867 10 C px 35 -0.840402 7 H s - 50 0.734196 11 H s 37 0.714986 8 H s - 8 0.629340 1 C py 22 -0.632251 4 H s - 7 -0.585729 1 C px 45 0.515547 10 C s + 24 1.084864 5 H s 52 -0.965134 12 H s + 46 0.848791 10 C px 35 -0.840426 7 H s + 50 0.734131 11 H s 37 0.714925 8 H s + 8 0.629478 1 C py 22 -0.632342 4 H s + 7 -0.585694 1 C px 45 0.515518 10 C s - Vector 26 Occ=0.000000D+00 E= 2.587733D-01 - MO Center= -2.9D-01, -7.3D-02, -4.2D-02, r^2= 3.6D+00 + Vector 26 Occ=0.000000D+00 E= 2.587824D-01 + MO Center= -2.9D-01, -7.2D-02, -4.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.933983 2 C s 45 -1.106776 10 C s - 6 -1.064065 1 C s 47 0.992363 10 C py - 7 -0.959674 1 C px 30 -0.768063 6 C s - 8 -0.673173 1 C py 16 -0.635249 2 C px - 31 0.414602 6 C px 48 -0.364018 10 C pz + 15 2.934073 2 C s 45 -1.106844 10 C s + 6 -1.064048 1 C s 47 0.992416 10 C py + 7 -0.959674 1 C px 30 -0.768053 6 C s + 8 -0.673131 1 C py 16 -0.635177 2 C px + 31 0.414578 6 C px 48 -0.364029 10 C pz - Vector 27 Occ=0.000000D+00 E= 3.483355D-01 + Vector 27 Occ=0.000000D+00 E= 3.483399D-01 MO Center= 2.9D-01, -2.1D-02, 2.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.876523 2 C py 45 -1.468680 10 C s - 16 1.391865 2 C px 47 1.329842 10 C py - 7 1.247409 1 C px 32 -1.225271 6 C py - 6 1.131570 1 C s 37 1.100684 8 H s - 35 -1.094297 7 H s 18 -0.757196 2 C pz + 17 1.876525 2 C py 45 -1.468610 10 C s + 16 1.391922 2 C px 47 1.329795 10 C py + 7 1.247506 1 C px 32 -1.225249 6 C py + 6 1.131651 1 C s 37 1.100652 8 H s + 35 -1.094294 7 H s 18 -0.757179 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.400959D-01 + Vector 28 Occ=0.000000D+00 E= 4.400978D-01 MO Center= 1.0D+00, -5.6D-01, 4.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.871312 6 C s 16 -2.532908 2 C px - 31 -2.440808 6 C px 15 -2.268280 2 C s - 17 1.401490 2 C py 18 -1.204298 2 C pz - 32 1.126890 6 C py 33 -1.082700 6 C pz - 8 -0.848167 1 C py 46 0.848486 10 C px + 30 2.871323 6 C s 16 -2.532927 2 C px + 31 -2.440817 6 C px 15 -2.268267 2 C s + 17 1.401469 2 C py 18 -1.204320 2 C pz + 32 1.126883 6 C py 33 -1.082741 6 C pz + 8 -0.848181 1 C py 46 0.848476 10 C px - Vector 29 Occ=0.000000D+00 E= 6.463238D-01 + Vector 29 Occ=0.000000D+00 E= 6.463342D-01 MO Center= -4.8D-01, 1.2D-01, -1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.616716 1 C py 46 -0.618070 10 C px - 42 0.473202 10 C px 4 -0.466427 1 C py - 9 -0.382101 1 C pz 23 0.369611 5 H s - 47 -0.368046 10 C py 15 -0.363731 2 C s - 51 0.345888 12 H s 5 0.275427 1 C pz + 8 0.616610 1 C py 46 -0.618062 10 C px + 42 0.473203 10 C px 4 -0.466391 1 C py + 9 -0.382053 1 C pz 23 0.369614 5 H s + 47 -0.368017 10 C py 15 -0.363700 2 C s + 51 0.345909 12 H s 5 0.275416 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.887656D-01 + MO Center= -1.7D-01, -3.3D-01, 6.1D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.929582 1 C px 3 -0.628224 1 C px + 32 -0.543967 6 C py 16 0.493041 2 C px + 46 -0.443957 10 C px 47 0.424836 10 C py + 31 -0.362548 6 C px 43 -0.346927 10 C py + 34 -0.312412 7 H s 36 0.304284 8 H s + + Vector 31 Occ=0.000000D+00 E= 7.108726D-01 + MO Center= 3.0D-01, -3.5D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.665412 1 C pz 47 0.648304 10 C py + 29 -0.620977 6 C pz 33 0.565302 6 C pz + 14 -0.403295 2 C pz 5 -0.341454 1 C pz + 43 -0.298405 10 C py 16 -0.292169 2 C px + 17 0.276888 2 C py 19 0.277470 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.192089D-01 + MO Center= -3.0D-02, 8.2D-02, -2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.822274 2 C px 47 -0.768269 10 C py + 7 0.683634 1 C px 8 0.638896 1 C py + 15 -0.606857 2 C s 43 0.522436 10 C py + 3 -0.478381 1 C px 30 -0.463913 6 C s + 48 0.461810 10 C pz 44 -0.416072 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.710618D-01 + MO Center= -1.1D-01, 2.1D-01, -6.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.941125 10 C pz 47 0.687452 10 C py + 9 -0.655826 1 C pz 44 -0.636508 10 C pz + 8 -0.495321 1 C py 18 -0.433295 2 C pz + 5 0.394826 1 C pz 33 0.376494 6 C pz + 19 -0.315239 3 H s 21 0.315707 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.251745D-01 + MO Center= 4.8D-01, -1.5D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.772909 6 C s 17 -0.747345 2 C py + 16 0.734458 2 C px 32 0.568165 6 C py + 48 -0.546176 10 C pz 28 -0.518582 6 C py + 33 0.508556 6 C pz 9 -0.478074 1 C pz + 47 -0.471709 10 C py 29 -0.450920 6 C pz + + Vector 35 Occ=0.000000D+00 E= 8.375540D-01 + MO Center= 4.0D-01, 2.7D-01, -7.1D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.973535 2 C px 30 -0.716107 6 C s + 13 -0.617216 2 C py 9 -0.612224 1 C pz + 17 0.509602 2 C py 33 -0.511824 6 C pz + 47 0.509986 10 C py 18 0.478076 2 C pz + 6 0.472165 1 C s 8 0.449181 1 C py + + Vector 36 Occ=0.000000D+00 E= 8.569561D-01 + MO Center= 9.3D-01, -4.0D-01, 4.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.750830 2 C px 12 -0.641001 2 C px + 36 -0.643751 8 H s 31 0.582927 6 C px + 7 0.552782 1 C px 33 0.434995 6 C pz + 34 -0.435539 7 H s 27 -0.370949 6 C px + 48 -0.307636 10 C pz 8 0.303373 1 C py + + Vector 37 Occ=0.000000D+00 E= 8.712206D-01 + MO Center= -5.5D-02, -5.6D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.494690 2 C pz 9 -0.821338 1 C pz + 17 -0.739482 2 C py 14 -0.701469 2 C pz + 47 -0.672120 10 C py 45 0.647120 10 C s + 30 -0.616058 6 C s 7 -0.549542 1 C px + 16 0.504598 2 C px 46 -0.486636 10 C px + + Vector 38 Occ=0.000000D+00 E= 9.266660D-01 + MO Center= -2.0D-01, -1.3D-01, -1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.220042 2 C py 8 -1.084898 1 C py + 48 -1.049507 10 C pz 16 -0.761543 2 C px + 7 0.696056 1 C px 9 -0.680142 1 C pz + 22 0.653936 4 H s 30 0.643320 6 C s + 47 -0.642866 10 C py 39 -0.591587 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.878704D-01 + MO Center= -5.1D-01, 2.0D-01, -4.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.118706 2 C px 30 -0.904258 6 C s + 46 -0.788283 10 C px 50 -0.730001 11 H s + 8 0.715818 1 C py 38 0.619617 9 H s + 52 0.526679 12 H s 22 -0.493872 4 H s + 32 -0.488187 6 C py 18 0.452572 2 C pz + + Vector 40 Occ=0.000000D+00 E= 9.919645D-01 + MO Center= 2.1D-01, 4.9D-02, -7.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.370152 10 C px 17 -1.026050 2 C py + 52 -0.893645 12 H s 9 -0.858757 1 C pz + 37 -0.773039 8 H s 18 0.740568 2 C pz + 8 0.733784 1 C py 45 0.731205 10 C s + 6 -0.701275 1 C s 16 -0.696312 2 C px + + Vector 41 Occ=0.000000D+00 E= 1.036634D+00 + MO Center= -4.9D-01, 3.2D-01, -4.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.808280 9 H s 18 0.651756 2 C pz + 50 -0.642940 11 H s 20 0.609577 3 H s + 38 -0.577237 9 H s 49 0.554460 11 H s + 21 0.478396 4 H s 5 -0.442340 1 C pz + 19 -0.431849 3 H s 46 -0.423466 10 C px + + Vector 42 Occ=0.000000D+00 E= 1.058156D+00 + MO Center= 9.7D-01, -4.2D-01, 4.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.405433 6 C py 37 -1.324513 8 H s + 35 1.276489 7 H s 31 0.983637 6 C px + 46 -0.817618 10 C px 28 -0.681253 6 C py + 52 0.635494 12 H s 33 -0.605730 6 C pz + 8 -0.548044 1 C py 22 0.531234 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.079352D+00 + MO Center= -9.4D-01, -2.0D-01, -5.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.126130 3 H s 39 -0.908591 9 H s + 22 -0.884844 4 H s 19 -0.756482 3 H s + 16 -0.623752 2 C px 38 0.552302 9 H s + 50 0.531959 11 H s 21 0.514283 4 H s + 9 0.466929 1 C pz 48 -0.468929 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.086180D+00 + MO Center= -6.3D-01, -2.5D-01, 2.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.812133 5 H s 24 -0.641363 5 H s + 22 0.575392 4 H s 46 0.551616 10 C px + 21 -0.541826 4 H s 32 -0.534991 6 C py + 49 0.514758 11 H s 51 -0.498568 12 H s + 31 -0.469481 6 C px 9 -0.405942 1 C pz + + Vector 45 Occ=0.000000D+00 E= 1.122087D+00 + MO Center= -2.3D-02, -4.0D-01, 1.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.073428 5 H s 23 -0.736422 5 H s + 35 -0.693875 7 H s 51 -0.659865 12 H s + 52 0.574005 12 H s 31 0.544535 6 C px + 37 -0.503427 8 H s 6 -0.469042 1 C s + 30 0.457106 6 C s 9 -0.414108 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.138899D+00 + MO Center= 1.8D-01, 5.4D-01, -1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.156992 10 C py 17 1.031100 2 C py + 52 -1.035563 12 H s 16 -0.881532 2 C px + 50 -0.715482 11 H s 31 -0.679158 6 C px + 18 -0.580418 2 C pz 30 0.572786 6 C s + 37 0.561676 8 H s 49 0.558678 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.177838D+00 + MO Center= -4.8D-02, -1.5D-01, -4.4D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.579211 2 C px 30 -1.583778 6 C s + 17 -1.301162 2 C py 31 1.272913 6 C px + 45 1.072787 10 C s 18 1.000742 2 C pz + 8 0.856600 1 C py 12 -0.613386 2 C px + 35 -0.581045 7 H s 15 0.568853 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431834D+00 + MO Center= 5.1D-01, -3.5D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.393206 6 C s 26 -1.278652 6 C s + 11 -0.930791 2 C s 15 0.905357 2 C s + 16 -0.769477 2 C px 35 -0.665783 7 H s + 37 -0.598930 8 H s 6 0.572574 1 C s + 2 -0.551900 1 C s 17 0.503247 2 C py + + Vector 49 Occ=0.000000D+00 E= 1.508935D+00 + MO Center= 6.5D-01, -4.7D-01, 2.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.205007 2 C py 16 2.344663 2 C px + 32 -2.192842 6 C py 45 -1.751458 10 C s + 31 -1.446523 6 C px 6 1.413646 1 C s + 18 -1.366889 2 C pz 33 1.023500 6 C pz + 7 0.874282 1 C px 35 -0.747432 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.758152D+00 + MO Center= 3.9D-01, -2.5D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.496470 6 C s 6 -2.157192 1 C s + 45 -1.844031 10 C s 16 -1.641061 2 C px + 15 -1.505067 2 C s 26 -1.270334 6 C s + 2 1.017457 1 C s 41 0.979631 10 C s + 31 -0.830847 6 C px 11 0.661631 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.889471D+00 + MO Center= 1.8D-01, 3.6D-02, 5.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.183401 2 C s 45 -2.944552 10 C s + 30 -2.540487 6 C s 6 -2.077517 1 C s + 11 -1.655427 2 C s 41 1.040259 10 C s + 2 0.739410 1 C s 31 0.660643 6 C px + 47 0.634137 10 C py 16 0.603754 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.053397D+00 + MO Center= -5.6D-01, 5.4D-02, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.434521 1 C s 45 -3.880550 10 C s + 17 2.282078 2 C py 16 1.835351 2 C px + 2 -1.563043 1 C s 41 1.433790 10 C s + 47 0.942018 10 C py 7 0.849304 1 C px + 18 -0.820728 2 C pz 32 -0.750123 6 C py center of mass -------------- - x = 0.15534813 y = -0.22788350 z = 0.08311623 + x = 0.15535080 y = -0.22788466 z = 0.08311401 moments of inertia (a.u.) ------------------ - 208.291182617240 -23.949603984511 -21.331021304005 - -23.949603984511 242.683519067559 71.840754181270 - -21.331021304005 71.840754181270 340.084516721497 + 208.291288424203 -23.949676982934 -21.331422026151 + -23.949676982934 242.683409378069 71.840665947396 + -21.331422026151 71.840665947396 340.083984703540 Multipole analysis of the density --------------------------------- @@ -14854,19 +23749,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.173744 -2.044687 -2.044687 3.915630 - 1 0 1 0 0.076288 3.517851 3.517851 -6.959414 - 1 0 0 1 -0.064700 -1.083713 -1.083713 2.102726 + 1 1 0 0 -0.173917 -2.044808 -2.044808 3.915698 + 1 0 1 0 0.076282 3.517863 3.517863 -6.959444 + 1 0 0 1 -0.064809 -1.083739 -1.083739 2.102669 - 2 2 0 0 -19.248121 -70.622660 -70.622660 121.997198 - 2 1 1 0 0.475020 -7.475971 -7.475971 15.426963 - 2 1 0 1 -0.004137 -6.483035 -6.483035 12.961934 - 2 0 2 0 -19.484826 -60.489720 -60.489720 101.494614 - 2 0 1 1 -0.406145 22.525343 22.525343 -45.456832 - 2 0 0 2 -20.483171 -29.940328 -29.940328 39.397485 + 2 2 0 0 -19.248709 -70.622851 -70.622851 121.996992 + 2 1 1 0 0.475096 -7.475943 -7.475943 15.426982 + 2 1 0 1 -0.004201 -6.483170 -6.483170 12.962138 + 2 0 2 0 -19.485300 -60.489919 -60.489919 101.494538 + 2 0 1 1 -0.405996 22.525365 22.525365 -45.456725 + 2 0 0 2 -20.483333 -29.940482 -29.940482 39.397630 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -14887,28 +23843,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.252688 -1.562523 0.333124 -0.003028 -0.002980 -0.002796 - 2 C 0.301108 -0.273869 0.164367 -0.005717 0.014066 -0.033232 - 3 H -2.921988 -2.086178 -1.540785 0.002082 0.001214 0.006325 - 4 H -3.657159 -0.296397 1.154040 0.003041 -0.003263 -0.001753 - 5 H -2.162411 -3.261334 1.485606 -0.001174 0.003719 -0.002037 - 6 C 2.394437 -1.310466 1.097878 -0.002875 -0.002139 -0.008628 - 7 H 2.360182 -3.010067 2.223333 -0.000343 0.007888 0.002884 - 8 H 4.204575 -0.354636 0.960032 -0.000431 -0.000176 -0.000133 - 9 H 0.044242 1.293410 -3.118599 0.009739 -0.039541 -0.007078 - 10 C 0.357228 2.178973 -1.168608 -0.007732 0.020064 0.037763 - 11 H -0.992005 3.538111 -0.407179 0.007402 0.000976 0.011684 - 12 H 2.239681 3.024989 -1.214290 -0.000964 0.000171 -0.003000 + 1 C -2.252682 -1.562523 0.333119 -0.003023 -0.002977 -0.002793 + 2 C 0.301117 -0.273883 0.164354 -0.005708 0.014060 -0.033233 + 3 H -2.921993 -2.086177 -1.540788 0.002081 0.001213 0.006322 + 4 H -3.657155 -0.296398 1.154045 0.003039 -0.003262 -0.001752 + 5 H -2.162408 -3.261334 1.485601 -0.001174 0.003720 -0.002037 + 6 C 2.394436 -1.310459 1.097887 -0.002874 -0.002137 -0.008625 + 7 H 2.360178 -3.010059 2.223331 -0.000344 0.007892 0.002881 + 8 H 4.204569 -0.354637 0.960040 -0.000438 -0.000179 -0.000134 + 9 H 0.044236 1.293403 -3.118605 0.009738 -0.039546 -0.007082 + 10 C 0.357228 2.178973 -1.168609 -0.007727 0.020070 0.037768 + 11 H -0.992004 3.538120 -0.407157 0.007399 0.000979 0.011686 + 12 H 2.239680 3.024986 -1.214298 -0.000969 0.000168 -0.003000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.35812143563169 + neb: final energy -156.35812065106177 neb: running bead 10 NWChem DFT Module @@ -14918,6 +23874,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -14934,9 +23900,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -14965,7 +23931,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -14977,306 +23943,565 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 97.9 - Time prior to 1st pass: 97.9 + Time after variat. SCF: 18.6 + Time prior to 1st pass: 18.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216320 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.906D+05 #integrals = 8.812D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1153556 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3641107059 -2.76D+02 4.82D-03 4.81D-02 98.5 - d= 0,ls=0.0,diis 2 -156.3730663170 -8.96D-03 1.07D-03 8.78D-04 98.8 - d= 0,ls=0.0,diis 3 -156.3730636816 2.64D-06 5.80D-04 1.38D-03 99.1 - d= 0,ls=0.0,diis 4 -156.3732330441 -1.69D-04 1.65D-04 6.61D-05 99.4 - d= 0,ls=0.0,diis 5 -156.3732411918 -8.15D-06 4.77D-05 1.16D-05 99.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3732427319 -1.54D-06 8.72D-06 8.33D-08 100.0 - d= 0,ls=0.0,diis 7 -156.3732427468 -1.49D-08 3.84D-06 1.10D-08 100.3 + d= 0,ls=0.0,diis 1 -156.3641119017 -2.76D+02 4.82D-03 4.81D-02 18.7 + d= 0,ls=0.0,diis 2 -156.3730672286 -8.96D-03 1.07D-03 8.70D-04 18.7 + d= 0,ls=0.0,diis 3 -156.3730668610 3.68D-07 5.76D-04 1.35D-03 18.7 + d= 0,ls=0.0,diis 4 -156.3732328864 -1.66D-04 1.65D-04 6.60D-05 18.8 + d= 0,ls=0.0,diis 5 -156.3732410063 -8.12D-06 4.78D-05 1.16D-05 18.8 + d= 0,ls=0.0,diis 6 -156.3732425508 -1.54D-06 8.70D-06 8.34D-08 18.9 + d= 0,ls=0.0,diis 7 -156.3732425657 -1.50D-08 2.25D-06 1.10D-08 18.9 - Total DFT energy = -156.373242746821 - One electron energy = -444.503492701740 - Coulomb energy = 193.517067110388 - Exchange-Corr. energy = -24.588202100979 + Total DFT energy = -156.373242565727 + One electron energy = -444.503492702773 + Coulomb energy = 193.517067004684 + Exchange-Corr. energy = -24.588201813149 Nuclear repulsion energy = 119.201384945510 - Numeric. integr. density = 31.999996898893 + Numeric. integr. density = 31.999996898936 - Total iterative time = 2.4s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010163D+01 + Vector 1 Occ=2.000000D+00 E=-1.013012D+01 + MO Center= 1.8D-01, -1.8D-01, 9.5D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985518 2 C s 11 0.109937 2 C s + 15 -0.094795 2 C s 30 0.033128 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011318D+01 + MO Center= -5.0D-01, 1.2D-01, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702181 1 C s 40 -0.693081 10 C s + 2 0.081658 1 C s 41 -0.080640 10 C s + 6 -0.072614 1 C s 45 0.071815 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011267D+01 + MO Center= -4.8D-01, 1.4D-01, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.701352 10 C s 1 0.692242 1 C s + 41 0.078458 10 C s 2 0.077399 1 C s + 45 -0.061655 10 C s 6 -0.060711 1 C s + 10 0.028169 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010165D+01 MO Center= 1.3D+00, -6.9D-01, 6.7D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985098 6 C s + 25 0.985098 6 C s 26 0.106434 6 C s + 30 -0.080914 6 C s 15 0.025170 2 C s - Vector 5 Occ=2.000000D+00 E=-8.026428D-01 + Vector 5 Occ=2.000000D+00 E=-8.026508D-01 MO Center= 1.2D-01, -1.5D-01, 6.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333148 2 C s 6 0.239429 1 C s - 45 0.239385 10 C s 30 0.199219 6 C s - 11 0.171767 2 C s 10 -0.162037 2 C s + 15 0.333154 2 C s 6 0.239398 1 C s + 45 0.239394 10 C s 30 0.199233 6 C s + 11 0.171770 2 C s 10 -0.162038 2 C s + 26 0.113931 6 C s 25 -0.103199 6 C s + 1 -0.099509 1 C s 40 -0.099508 10 C s - Vector 6 Occ=2.000000D+00 E=-6.902347D-01 + Vector 6 Occ=2.000000D+00 E=-6.902382D-01 MO Center= -4.4D-01, 1.1D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.461790 1 C s 45 -0.461588 10 C s - 1 -0.151398 1 C s 40 0.151336 10 C s + 6 0.461702 1 C s 45 -0.461674 10 C s + 1 -0.151372 1 C s 40 0.151363 10 C s + 2 0.143110 1 C s 41 -0.143101 10 C s + 13 -0.109775 2 C py 23 0.093286 5 H s + 51 -0.093283 12 H s 19 0.084652 3 H s - Vector 7 Occ=2.000000D+00 E=-6.783564D-01 - MO Center= 3.9D-01, -2.7D-01, 2.0D-01, r^2= 2.8D+00 + Vector 7 Occ=2.000000D+00 E=-6.783649D-01 + MO Center= 3.9D-01, -2.8D-01, 2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416777 6 C s 6 -0.292672 1 C s - 45 -0.292998 10 C s 26 0.172647 6 C s - 25 -0.163781 6 C s 12 0.160262 2 C px + 30 0.416778 6 C s 6 -0.292820 1 C s + 45 -0.292865 10 C s 26 0.172646 6 C s + 25 -0.163779 6 C s 12 0.160289 2 C px + 1 0.095766 1 C s 40 0.095781 10 C s + 34 0.094884 7 H s 36 0.094884 8 H s - Vector 8 Occ=2.000000D+00 E=-5.206127D-01 + Vector 8 Occ=2.000000D+00 E=-5.206201D-01 MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464189 2 C s 30 -0.283498 6 C s - 6 -0.185780 1 C s 45 -0.185788 10 C s - 27 -0.175026 6 C px + 15 0.464190 2 C s 30 -0.283501 6 C s + 6 -0.185790 1 C s 45 -0.185789 10 C s + 27 -0.175036 6 C px 3 0.138934 1 C px + 11 0.138915 2 C s 43 -0.139363 10 C py + 10 -0.134609 2 C s 34 -0.126490 7 H s - Vector 9 Occ=2.000000D+00 E=-4.517850D-01 + Vector 9 Occ=2.000000D+00 E=-4.517925D-01 MO Center= 4.5D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.211513 6 C py 3 -0.172501 1 C px - 13 0.161589 2 C py + 28 0.211523 6 C py 3 -0.172489 1 C px + 13 0.161586 2 C py 27 0.148647 6 C px + 34 -0.143829 7 H s 36 0.143828 8 H s + 32 0.136725 6 C py 17 0.117388 2 C py + 35 -0.116370 7 H s 37 0.116370 8 H s - Vector 10 Occ=2.000000D+00 E=-4.432368D-01 + Vector 10 Occ=2.000000D+00 E=-4.432436D-01 MO Center= 1.8D-01, -1.8D-01, 9.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.193752 1 C py 42 -0.194527 10 C px - 12 -0.192453 2 C px 27 0.178821 6 C px - 23 -0.150698 5 H s 51 -0.150677 12 H s + 4 0.193737 1 C py 42 -0.194535 10 C px + 12 -0.192453 2 C px 27 0.178837 6 C px + 23 -0.150685 5 H s 51 -0.150687 12 H s + 46 -0.142955 10 C px 8 0.138633 1 C py + 16 -0.127310 2 C px 30 0.124616 6 C s - Vector 11 Occ=2.000000D+00 E=-4.295918D-01 + Vector 11 Occ=2.000000D+00 E=-4.295930D-01 MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.210420 1 C pz 44 0.210084 10 C pz - 9 0.155156 1 C pz 48 0.155047 10 C pz + 5 0.210393 1 C pz 44 0.210112 10 C pz + 9 0.155135 1 C pz 48 0.155070 10 C pz + 21 0.137486 4 H s 19 -0.136782 3 H s + 38 -0.137378 9 H s 49 0.136880 11 H s + 14 0.133417 2 C pz 4 0.129615 1 C py - Vector 12 Occ=2.000000D+00 E=-3.842897D-01 + Vector 12 Occ=2.000000D+00 E=-3.842898D-01 MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.233815 1 C pz 44 -0.233980 10 C pz - 9 0.187200 1 C pz 48 -0.187231 10 C pz - 21 0.162237 4 H s 38 0.162130 9 H s - 19 -0.160828 3 H s 49 -0.161005 11 H s + 5 0.233837 1 C pz 44 -0.233961 10 C pz + 9 0.187218 1 C pz 48 -0.187219 10 C pz + 21 0.162249 4 H s 38 0.162113 9 H s + 19 -0.160842 3 H s 49 -0.160991 11 H s + 22 0.147562 4 H s 39 0.147430 9 H s - Vector 13 Occ=2.000000D+00 E=-3.691753D-01 + Vector 13 Occ=2.000000D+00 E=-3.691804D-01 MO Center= 5.6D-02, -1.2D-01, 3.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.243251 10 C px 4 0.192805 1 C py - 46 0.191501 10 C px 23 -0.174401 5 H s - 51 0.174254 12 H s 24 -0.164930 5 H s - 52 0.164791 12 H s 28 -0.154218 6 C py - 8 0.152090 1 C py + 42 0.243377 10 C px 4 0.192760 1 C py + 46 0.191604 10 C px 23 -0.174330 5 H s + 51 0.174320 12 H s 24 -0.164863 5 H s + 52 0.164855 12 H s 28 -0.154292 6 C py + 8 0.152043 1 C py 5 -0.137433 1 C pz - Vector 14 Occ=2.000000D+00 E=-3.646583D-01 - MO Center= -8.0D-02, -5.7D-02, -4.2D-02, r^2= 3.3D+00 + Vector 14 Occ=2.000000D+00 E=-3.646640D-01 + MO Center= -8.0D-02, -5.8D-02, -4.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.225499 2 C px 3 -0.202877 1 C px - 27 -0.202495 6 C px 42 -0.176930 10 C px - 7 -0.157157 1 C px 46 -0.151651 10 C px + 12 0.225478 2 C px 3 -0.202938 1 C px + 27 -0.202560 6 C px 42 -0.176752 10 C px + 7 -0.157203 1 C px 46 -0.151509 10 C px + 16 0.141808 2 C px 14 0.119074 2 C pz + 31 -0.111583 6 C px 20 0.110158 3 H s - Vector 15 Occ=2.000000D+00 E=-3.344639D-01 + Vector 15 Occ=2.000000D+00 E=-3.344711D-01 MO Center= 2.9D-01, -2.3D-01, 1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.226422 2 C py 43 -0.220016 10 C py - 3 -0.205823 1 C px 47 -0.172124 10 C py - 12 0.159197 2 C px 7 -0.157689 1 C px - 17 0.156465 2 C py 35 0.153453 7 H s - 37 -0.153443 8 H s + 13 0.226421 2 C py 43 -0.220013 10 C py + 3 -0.205829 1 C px 47 -0.172119 10 C py + 12 0.159212 2 C px 7 -0.157688 1 C px + 17 0.156468 2 C py 35 0.153439 7 H s + 37 -0.153437 8 H s 4 -0.149013 1 C py - Vector 16 Occ=2.000000D+00 E=-2.416960D-01 + Vector 16 Occ=2.000000D+00 E=-2.417054D-01 MO Center= 5.9D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.316714 6 C pz 29 0.292463 6 C pz - 18 0.260717 2 C pz 14 0.259045 2 C pz - 32 0.194883 6 C py 28 0.179977 6 C py - 17 0.160795 2 C py 13 0.159599 2 C py + 33 0.316715 6 C pz 29 0.292468 6 C pz + 18 0.260710 2 C pz 14 0.259041 2 C pz + 32 0.194884 6 C py 28 0.179980 6 C py + 17 0.160791 2 C py 13 0.159597 2 C py + 20 0.124914 3 H s 22 -0.125349 4 H s - Vector 17 Occ=0.000000D+00 E= 3.569585D-02 + Vector 17 Occ=0.000000D+00 E= 3.568761D-02 MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.536307 6 C pz 18 0.517157 2 C pz - 32 -0.329513 6 C py 17 0.318240 2 C py - 14 0.313830 2 C pz 29 -0.287820 6 C pz - 22 -0.260995 4 H s 39 0.260743 9 H s - 20 0.258751 3 H s 50 -0.258980 11 H s + 33 -0.536302 6 C pz 18 0.517164 2 C pz + 32 -0.329511 6 C py 17 0.318245 2 C py + 14 0.313838 2 C pz 29 -0.287822 6 C pz + 22 -0.260974 4 H s 39 0.260733 9 H s + 20 0.258732 3 H s 50 -0.258971 11 H s - Vector 18 Occ=0.000000D+00 E= 1.199265D-01 + Vector 18 Occ=0.000000D+00 E= 1.199258D-01 MO Center= -1.8D-01, -1.1D-02, -9.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.236370 1 C s 45 1.236211 10 C s - 24 -0.696000 5 H s 52 -0.695906 12 H s - 30 0.662173 6 C s 20 -0.621397 3 H s - 22 -0.619887 4 H s 39 -0.619985 9 H s - 50 -0.621149 11 H s 35 -0.526078 7 H s + 6 1.236246 1 C s 45 1.236239 10 C s + 24 -0.695986 5 H s 52 -0.696002 12 H s + 30 0.662251 6 C s 20 -0.621311 3 H s + 22 -0.619801 4 H s 39 -0.619959 9 H s + 50 -0.621131 11 H s 35 -0.526119 7 H s - Vector 19 Occ=0.000000D+00 E= 1.580465D-01 - MO Center= -2.6D-01, 2.6D-02, -1.4D-01, r^2= 5.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.580452D-01 + MO Center= -2.6D-01, 2.7D-02, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.780519 5 H s 46 -0.779562 10 C px - 52 0.780205 12 H s 22 -0.664283 4 H s - 39 -0.665184 9 H s 20 -0.657446 3 H s - 50 -0.656080 11 H s 8 0.533526 1 C py - 35 0.453518 7 H s 37 0.453125 8 H s + 24 0.780264 5 H s 46 -0.779683 10 C px + 52 0.780300 12 H s 22 -0.664223 4 H s + 39 -0.665335 9 H s 20 -0.657381 3 H s + 50 -0.656243 11 H s 8 0.533342 1 C py + 35 0.453295 7 H s 37 0.453337 8 H s - Vector 20 Occ=0.000000D+00 E= 1.658980D-01 - MO Center= 6.2D-01, -3.8D-01, 3.3D-01, r^2= 5.3D+00 + Vector 20 Occ=0.000000D+00 E= 1.658926D-01 + MO Center= 6.2D-01, -3.9D-01, 3.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.956340 7 H s 37 -0.956581 8 H s - 32 0.636846 6 C py 6 0.536525 1 C s - 45 -0.536655 10 C s 24 0.515645 5 H s - 52 -0.516018 12 H s 8 0.489976 1 C py - 31 0.448299 6 C px 46 0.443434 10 C px + 35 0.956509 7 H s 37 -0.956517 8 H s + 32 0.636935 6 C py 6 0.536383 1 C s + 45 -0.536429 10 C s 24 0.515914 5 H s + 52 -0.515855 12 H s 8 0.490107 1 C py + 31 0.448228 6 C px 46 0.443204 10 C px - Vector 21 Occ=0.000000D+00 E= 1.829031D-01 + Vector 21 Occ=0.000000D+00 E= 1.829025D-01 MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.639418 1 C s 45 -1.639322 10 C s - 24 -0.812135 5 H s 52 0.811977 12 H s - 22 -0.761198 4 H s 39 0.759543 9 H s - 20 -0.753459 3 H s 50 0.755229 11 H s - 7 -0.313688 1 C px 47 -0.313239 10 C py + 6 1.639473 1 C s 45 -1.639423 10 C s + 24 -0.812066 5 H s 52 0.811993 12 H s + 22 -0.761235 4 H s 39 0.759528 9 H s + 20 -0.753512 3 H s 50 0.755250 11 H s + 7 -0.313674 1 C px 47 -0.313172 10 C py - Vector 22 Occ=0.000000D+00 E= 1.944998D-01 + Vector 22 Occ=0.000000D+00 E= 1.944939D-01 MO Center= 1.1D+00, -6.2D-01, 6.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.848954 6 C s 35 -1.092158 7 H s - 37 -1.091729 8 H s 6 -0.819221 1 C s - 45 -0.819715 10 C s 24 0.718887 5 H s - 52 0.719100 12 H s 16 -0.383822 2 C px - 31 0.297629 6 C px 46 -0.254093 10 C px + 30 1.848934 6 C s 35 -1.092072 7 H s + 37 -1.091757 8 H s 6 -0.819422 1 C s + 45 -0.819547 10 C s 24 0.718957 5 H s + 52 0.719106 12 H s 16 -0.383840 2 C px + 31 0.297630 6 C px 46 -0.254157 10 C px Vector 23 Occ=0.000000D+00 E= 1.976117D-01 - MO Center= -8.2D-01, 2.9D-01, -4.3D-01, r^2= 4.2D+00 + MO Center= -8.2D-01, 2.9D-01, -4.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.940153 3 H s 22 -0.935868 4 H s - 39 0.935773 9 H s 50 -0.938663 11 H s - 9 0.822124 1 C pz 48 0.814858 10 C pz - 47 0.508841 10 C py 8 0.504473 1 C py - 18 -0.483307 2 C pz 17 -0.289872 2 C py + 20 0.939598 3 H s 22 -0.935328 4 H s + 39 0.936335 9 H s 50 -0.939207 11 H s + 9 0.821690 1 C pz 48 0.815295 10 C pz + 47 0.509101 10 C py 8 0.504203 1 C py + 18 -0.483294 2 C pz 17 -0.289865 2 C py - Vector 24 Occ=0.000000D+00 E= 2.036234D-01 + Vector 24 Occ=0.000000D+00 E= 2.036249D-01 MO Center= -9.2D-01, 3.3D-01, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.995232 3 H s 50 0.995536 11 H s - 22 -0.987503 4 H s 39 -0.989304 9 H s - 9 0.789017 1 C pz 48 -0.784696 10 C pz - 47 -0.491179 10 C py 8 0.486094 1 C py - 5 0.205116 1 C pz 44 -0.203061 10 C pz + 20 0.995759 3 H s 50 0.994997 11 H s + 22 -0.988025 4 H s 39 -0.988788 9 H s + 9 0.789479 1 C pz 48 -0.784236 10 C pz + 47 -0.490890 10 C py 8 0.486373 1 C py + 5 0.205246 1 C pz 44 -0.202933 10 C pz - Vector 25 Occ=0.000000D+00 E= 2.354630D-01 + Vector 25 Occ=0.000000D+00 E= 2.354596D-01 MO Center= 2.4D-01, -2.1D-01, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.051976 5 H s 52 -1.052120 12 H s - 46 0.870813 10 C px 35 -0.748805 7 H s - 37 0.748901 8 H s 8 0.567302 1 C py - 7 -0.552547 1 C px 22 -0.496315 4 H s - 39 0.497526 9 H s 20 -0.486584 3 H s + 24 1.052043 5 H s 52 -1.052032 12 H s + 46 0.870766 10 C px 35 -0.748824 7 H s + 37 0.748825 8 H s 8 0.567374 1 C py + 7 -0.552532 1 C px 22 -0.496374 4 H s + 39 0.497545 9 H s 20 -0.486644 3 H s - Vector 26 Occ=0.000000D+00 E= 2.484785D-01 + Vector 26 Occ=0.000000D+00 E= 2.484744D-01 MO Center= -2.2D-01, 7.7D-03, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.837176 2 C s 6 -1.078616 1 C s - 45 -1.078583 10 C s 47 0.932549 10 C py - 7 -0.887183 1 C px 30 -0.702383 6 C s - 8 -0.615103 1 C py 16 -0.580553 2 C px - 48 -0.531485 10 C pz 18 -0.306640 2 C pz + 15 2.837196 2 C s 6 -1.078599 1 C s + 45 -1.078595 10 C s 47 0.932562 10 C py + 7 -0.887162 1 C px 30 -0.702398 6 C s + 8 -0.615069 1 C py 16 -0.580494 2 C px + 48 -0.531482 10 C pz 18 -0.306645 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.447400D-01 + Vector 27 Occ=0.000000D+00 E= 3.447351D-01 MO Center= 2.6D-01, -2.2D-01, 1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.805058 2 C py 7 1.299030 1 C px - 16 1.269571 2 C px 32 -1.137248 6 C py - 6 1.121735 1 C s 45 -1.121810 10 C s - 35 -1.105535 7 H s 37 1.105550 8 H s - 47 1.096589 10 C py 18 -0.807042 2 C pz + 17 1.805035 2 C py 7 1.299055 1 C px + 16 1.269578 2 C px 32 -1.137226 6 C py + 6 1.121753 1 C s 45 -1.121762 10 C s + 35 -1.105532 7 H s 37 1.105526 8 H s + 47 1.096550 10 C py 18 -0.807027 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.363966D-01 + Vector 28 Occ=0.000000D+00 E= 4.363899D-01 MO Center= 1.0D+00, -5.8D-01, 5.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.848981 6 C s 16 -2.507942 2 C px - 31 -2.354500 6 C px 15 -2.338601 2 C s - 18 -1.324279 2 C pz 33 -1.243328 6 C pz - 17 1.171899 2 C py 32 1.100136 6 C py - 8 -0.824133 1 C py 46 0.809386 10 C px + 30 2.848947 6 C s 16 -2.507926 2 C px + 31 -2.354481 6 C px 15 -2.338562 2 C s + 18 -1.324267 2 C pz 33 -1.243320 6 C pz + 17 1.171885 2 C py 32 1.100130 6 C py + 8 -0.824137 1 C py 46 0.809382 10 C px - Vector 29 Occ=0.000000D+00 E= 6.484097D-01 + Vector 29 Occ=0.000000D+00 E= 6.484062D-01 MO Center= -3.7D-01, 7.7D-02, -1.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -0.635044 10 C px 8 0.579477 1 C py - 42 0.473001 10 C px 4 -0.453606 1 C py - 9 -0.366877 1 C pz 23 0.361279 5 H s - 51 0.361266 12 H s 27 -0.284470 6 C px - 5 0.275035 1 C pz 15 -0.266909 2 C s + 46 -0.635060 10 C px 8 0.579431 1 C py + 42 0.473006 10 C px 4 -0.453587 1 C py + 9 -0.366851 1 C pz 23 0.361272 5 H s + 51 0.361275 12 H s 27 -0.284494 6 C px + 5 0.275026 1 C pz 15 -0.266876 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.927533D-01 + MO Center= 1.2D-04, -9.5D-02, 8.2D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.876934 1 C px 47 0.655598 10 C py + 32 -0.605389 6 C py 3 -0.549816 1 C px + 48 -0.484967 10 C pz 43 -0.434193 10 C py + 31 -0.429683 6 C px 17 0.393326 2 C py + 46 -0.374179 10 C px 34 -0.312101 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.018777D-01 + MO Center= 3.6D-01, -2.6D-01, 1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.521717 6 C pz 48 0.500683 10 C pz + 9 0.492577 1 C pz 33 0.473959 6 C pz + 14 -0.471150 2 C pz 28 -0.325858 6 C py + 8 0.302600 1 C py 32 0.299920 6 C py + 47 0.294613 10 C py 13 -0.290926 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.101779D-01 + MO Center= -1.2D-01, -4.0D-02, -6.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.895911 2 C px 47 -0.847213 10 C py + 7 0.796973 1 C px 15 -0.722375 2 C s + 3 -0.582275 1 C px 8 0.565398 1 C py + 43 0.542867 10 C py 30 -0.520725 6 C s + 18 0.472983 2 C pz 48 0.472696 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.681761D-01 + MO Center= -3.4D-01, 6.4D-02, -1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.872168 1 C pz 48 -0.872484 10 C pz + 8 0.535625 1 C py 47 -0.535894 10 C py + 5 -0.509340 1 C pz 44 0.509203 10 C pz + 21 -0.322258 4 H s 38 -0.321861 9 H s + 19 0.319683 3 H s 49 0.320074 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.129264D-01 + MO Center= 7.2D-01, -4.3D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.823805 6 C pz 29 -0.716748 6 C pz + 32 0.507925 6 C py 18 -0.493470 2 C pz + 28 -0.441382 6 C py 14 0.413337 2 C pz + 17 -0.302396 2 C py 13 0.254124 2 C py + 19 -0.242598 3 H s 21 0.242801 4 H s + + Vector 35 Occ=0.000000D+00 E= 8.423192D-01 + MO Center= -3.4D-02, -7.9D-02, -1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.032797 2 C py 47 0.785315 10 C py + 7 0.756164 1 C px 16 0.723631 2 C px + 13 -0.601388 2 C py 8 0.504995 1 C py + 18 -0.456447 2 C pz 48 -0.451372 10 C pz + 12 -0.421243 2 C px 23 0.396992 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.485971D-01 + MO Center= 1.3D+00, -7.1D-01, 6.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.652367 6 C px 34 -0.649344 7 H s + 36 -0.649340 8 H s 30 0.532592 6 C s + 27 -0.465489 6 C px 12 -0.379994 2 C px + 33 0.344084 6 C pz 7 0.331228 1 C px + 32 -0.305008 6 C py 46 0.298291 10 C px + + Vector 37 Occ=0.000000D+00 E= 9.012844D-01 + MO Center= -1.0D-01, -4.7D-02, -5.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.792331 2 C px 30 -1.466163 6 C s + 46 -1.175363 10 C px 18 0.942984 2 C pz + 8 0.835472 1 C py 17 -0.839018 2 C py + 6 0.795390 1 C s 45 0.795379 10 C s + 9 -0.649073 1 C pz 24 0.606199 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.301881D-01 + MO Center= -1.3D-01, -3.6D-02, -6.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.234772 1 C pz 18 -1.232675 2 C pz + 48 1.228516 10 C pz 47 0.760006 10 C py + 8 0.753170 1 C py 17 -0.743914 2 C py + 14 0.556627 2 C pz 20 0.549844 3 H s + 22 -0.549644 4 H s 39 0.550863 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.717124D-01 + MO Center= -5.6D-01, 1.7D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.963155 2 C px 30 -0.770693 6 C s + 46 -0.513233 10 C px 18 0.508632 2 C pz + 19 0.490072 3 H s 21 0.490253 4 H s + 38 0.490229 9 H s 49 0.490079 11 H s + 17 -0.450053 2 C py 8 0.446068 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.940744D-01 + MO Center= 1.0D-01, -1.4D-01, 5.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.320468 10 C px 17 -1.055262 2 C py + 8 0.924068 1 C py 24 0.773066 5 H s + 52 -0.773070 12 H s 16 -0.736614 2 C px + 9 -0.726868 1 C pz 6 -0.703476 1 C s + 45 0.703462 10 C s 35 0.695318 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.043950D+00 + MO Center= -7.2D-01, 2.4D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.663730 2 C pz 20 0.657653 3 H s + 50 -0.658018 11 H s 22 -0.636494 4 H s + 39 0.635981 9 H s 19 -0.566684 3 H s + 21 0.564213 4 H s 38 -0.564002 9 H s + 49 0.566818 11 H s 17 0.387180 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.053022D+00 + MO Center= 9.5D-01, -5.4D-01, 5.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.445801 6 C py 35 1.313823 7 H s + 37 -1.313848 8 H s 31 1.008520 6 C px + 46 -0.758083 10 C px 28 -0.719326 6 C py + 33 -0.630496 6 C pz 8 -0.531401 1 C py + 27 -0.503674 6 C px 24 -0.493692 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.076836D+00 + MO Center= -1.0D+00, 3.7D-01, -5.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.960243 3 H s 22 -0.960361 4 H s + 39 -0.958961 9 H s 50 0.961781 11 H s + 9 0.586241 1 C pz 21 0.586999 4 H s + 19 -0.582732 3 H s 38 0.584964 9 H s + 49 -0.584884 11 H s 48 -0.578967 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.085554D+00 + MO Center= -6.9D-02, -6.3D-02, -3.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.763745 5 H s 51 -0.763779 12 H s + 24 -0.572552 5 H s 52 0.572584 12 H s + 32 -0.567065 6 C py 17 -0.523273 2 C py + 46 0.438364 10 C px 31 -0.397988 6 C px + 16 -0.368979 2 C px 7 -0.361036 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110006D+00 + MO Center= 3.0D-01, -2.4D-01, 1.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942694 5 H s 52 0.942698 12 H s + 23 -0.764199 5 H s 51 -0.764170 12 H s + 31 0.638192 6 C px 35 -0.622676 7 H s + 37 -0.622693 8 H s 30 0.406501 6 C s + 27 -0.401043 6 C px 33 0.337023 6 C pz + + Vector 46 Occ=0.000000D+00 E= 1.143162D+00 + MO Center= -6.6D-01, 2.1D-01, -3.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.822275 5 H s 52 -0.822257 12 H s + 8 0.803794 1 C py 47 0.723518 10 C py + 46 0.618150 10 C px 6 -0.541399 1 C s + 45 0.541412 10 C s 19 -0.481556 3 H s + 49 0.480843 11 H s 21 -0.477456 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167231D+00 + MO Center= 2.7D-01, -2.2D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.714728 2 C px 30 -1.651545 6 C s + 18 1.433427 2 C pz 31 1.382786 6 C px + 17 -1.268531 2 C py 33 0.730257 6 C pz + 35 -0.731803 7 H s 37 -0.731803 8 H s + 15 0.721897 2 C s 6 0.667144 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423013D+00 + MO Center= 4.8D-01, -3.2D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.277978 6 C s 26 -1.249059 6 C s + 11 -0.929905 2 C s 15 0.902924 2 C s + 16 -0.764319 2 C px 35 -0.608782 7 H s + 37 -0.608780 8 H s 2 -0.542050 1 C s + 41 -0.542048 10 C s 6 0.515920 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.516264D+00 + MO Center= 6.6D-01, -4.0D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.096763 2 C py 16 2.176527 2 C px + 32 -2.159523 6 C py 31 -1.517738 6 C px + 6 1.379589 1 C s 18 -1.381530 2 C pz + 45 -1.379581 10 C s 33 0.963328 6 C pz + 7 0.863776 1 C px 35 -0.731862 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743796D+00 + MO Center= 4.4D-01, -3.0D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.751911 6 C s 6 -1.887504 1 C s + 45 -1.887488 10 C s 15 -1.828987 2 C s + 16 -1.631593 2 C px 26 -1.315987 6 C s + 31 -0.974571 6 C px 2 0.937513 1 C s + 41 0.937509 10 C s 18 -0.861549 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912797D+00 + MO Center= 3.4D-02, -1.1D-01, 1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.924809 2 C s 6 -2.694697 1 C s + 45 -2.694649 10 C s 30 -2.158526 6 C s + 11 -1.618840 2 C s 2 0.962744 1 C s + 41 0.962722 10 C s 7 -0.611281 1 C px + 31 0.569832 6 C px 24 0.497117 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.030872D+00 + MO Center= -5.0D-01, 1.4D-01, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.052585 1 C s 45 -4.052630 10 C s + 17 2.246875 2 C py 16 1.580290 2 C px + 2 -1.489550 1 C s 41 1.489568 10 C s + 18 -1.004469 2 C pz 32 -0.857901 6 C py + 7 0.751195 1 C px 47 0.721226 10 C py center of mass @@ -15285,7 +24510,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 218.714697665963 -25.427927041974 -26.306896330266 + 218.714697665962 -25.427927041974 -26.306896330266 -25.427927041974 253.103909651598 80.365447815239 -26.306896330266 80.365447815239 337.642721481740 @@ -15296,19 +24521,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.161233 -2.279848 -2.279848 4.398464 - 1 0 1 0 0.075409 3.944960 3.944960 -7.814510 - 1 0 0 1 -0.085075 -1.221739 -1.221739 2.358403 + 1 1 0 0 -0.161353 -2.279908 -2.279908 4.398464 + 1 0 1 0 0.075421 3.944965 3.944965 -7.814510 + 1 0 0 1 -0.085120 -1.221762 -1.221762 2.358403 - 2 2 0 0 -19.134259 -70.284938 -70.284938 121.435617 - 2 1 1 0 0.341731 -7.735268 -7.735268 15.812267 - 2 1 0 1 0.230024 -8.014284 -8.014284 16.258593 - 2 0 2 0 -19.453894 -60.751408 -60.751408 102.048922 - 2 0 1 1 -0.813856 25.257176 25.257176 -51.328208 - 2 0 0 2 -20.328931 -33.384328 -33.384328 46.439725 + 2 2 0 0 -19.134061 -70.284839 -70.284839 121.435617 + 2 1 1 0 0.341744 -7.735261 -7.735261 15.812267 + 2 1 0 1 0.230033 -8.014280 -8.014280 16.258593 + 2 0 2 0 -19.453633 -60.751278 -60.751278 102.048922 + 2 0 1 1 -0.813917 25.257145 25.257145 -51.328208 + 2 0 0 2 -20.328700 -33.384213 -33.384213 46.439725 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -15329,1488 +24615,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.226707 -1.608650 0.346475 0.000010 -0.000042 0.000044 - 2 C 0.337407 -0.337660 0.179230 -0.000016 0.000006 -0.000006 - 3 H -2.943952 -2.047265 -1.551153 -0.000013 0.000038 0.000001 - 4 H -3.604257 -0.345322 1.248940 0.000004 0.000004 -0.000009 - 5 H -2.129781 -3.363015 1.435774 -0.000001 -0.000001 -0.000018 - 6 C 2.398429 -1.300681 1.267579 0.000004 -0.000001 0.000006 - 7 H 2.336062 -3.053987 2.331375 -0.000010 -0.000010 0.000002 - 8 H 4.222276 -0.370436 1.133953 0.000006 0.000014 -0.000005 - 9 H -0.229424 1.776195 -3.269169 -0.000010 -0.000001 0.000008 - 10 C 0.387524 2.108087 -1.315387 0.000061 0.000004 -0.000011 - 11 H -0.916384 3.492716 -0.484430 -0.000024 -0.000017 -0.000020 - 12 H 2.284009 2.930033 -1.354268 -0.000010 0.000006 0.000008 + 1 C -2.226707 -1.608650 0.346475 0.000012 -0.000043 0.000045 + 2 C 0.337407 -0.337660 0.179230 -0.000008 0.000004 -0.000002 + 3 H -2.943952 -2.047265 -1.551153 -0.000014 0.000037 -0.000000 + 4 H -3.604257 -0.345322 1.248940 0.000002 0.000004 -0.000008 + 5 H -2.129781 -3.363015 1.435774 -0.000002 -0.000001 -0.000018 + 6 C 2.398429 -1.300681 1.267579 0.000002 0.000001 0.000004 + 7 H 2.336062 -3.053987 2.331375 -0.000010 -0.000009 0.000002 + 8 H 4.222276 -0.370436 1.133953 0.000003 0.000012 -0.000005 + 9 H -0.229424 1.776195 -3.269169 -0.000012 -0.000001 0.000006 + 10 C 0.387524 2.108087 -1.315387 0.000066 0.000006 -0.000010 + 11 H -0.916384 3.492716 -0.484430 -0.000026 -0.000016 -0.000020 + 12 H 2.284009 2.930033 -1.354268 -0.000012 0.000006 0.000007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.21 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 10 - neb: final energy -156.37324274682101 - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.4313808734136324 - i,c1(i)= 38 -1.2452838427476904 - i,c1(i)= 39 0.23578708257562653 - i,c1(i)= 40 4.4417009130070746E-002 - i,c1(i)= 41 0.18220140362023843 - i,c1(i)= 42 2.6757249219670265E-002 - i,c1(i)= 43 -2.7711926964608287 - i,c1(i)= 44 -2.3529773714611149 - i,c1(i)= 45 -1.4646321842557395 - i,c1(i)= 46 -4.0166358927668320 - i,c1(i)= 47 3.4864502868515210E-002 - i,c1(i)= 48 0.50102586022295570 - i,c1(i)= 49 -2.3861365228209541 - i,c1(i)= 50 -2.5586450016287392 - i,c1(i)= 51 1.8240556210035290 - i,c1(i)= 52 2.3583855004071133 - i,c1(i)= 53 -1.3759841621741282 - i,c1(i)= 54 -9.3420085915129819E-002 - i,c1(i)= 55 2.5229997509655848 - i,c1(i)= 56 -2.6927718493322343 - i,c1(i)= 57 1.4829463167257688 - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 58 4.0803148174214297 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.4313808734136324 - i,c1(i)= 59 -0.24602848965387944 - i,c1(i)= 60 -0.23294852029749549 - i,c1(i)= 61 1.9472876882512700 - i,c1(i)= 38 -1.2452838427476904 - i,c1(i)= 39 0.23578708257562653 - i,c1(i)= 40 4.4417009130070746E-002 - i,c1(i)= 62 -2.0978530846714714 - i,c1(i)= 63 -2.0903870714558153 - i,c1(i)= 64 0.14152145989883722 - i,c1(i)= 65 2.6920243028984965 - i,c1(i)= 41 0.18220140362023843 - i,c1(i)= 42 2.6757249219670265E-002 - i,c1(i)= 43 -2.7711926964608287 - i,c1(i)= 44 -2.3529773714611149 - i,c1(i)= 45 -1.4646321842557395 - i,c1(i)= 46 -4.0166358927668320 - i,c1(i)= 66 -0.11077100234338702 - i,c1(i)= 67 -1.5087187963866702 - i,c1(i)= 68 3.8616569897396449 - i,c1(i)= 69 0.14727892392415326 - i,c1(i)= 70 1.9343405744086521 - i,c1(i)= 47 3.4864502868515210E-002 - i,c1(i)= 48 0.50102586022295570 - i,c1(i)= 71 3.6788095691418761 - i,c1(i)= 72 -0.25677342216884719 - i,c1(i)= 49 -2.3861365228209541 - i,c1(i)= 50 -2.5586450016287392 - i,c1(i)= 51 1.8240556210035290 - i,c1(i)= 52 2.3583855004071133 - i,c1(i)= 73 -2.4055870726837401 - i,c1(i)= 74 -1.2910619416498774 - i,c1(i)= 75 0.25064463863911324 - i,c1(i)= 76 7.9056149625802374E-002 - i,c1(i)= 77 0.11997927891041868 - i,c1(i)= 78 4.9920335866978909E-002 - i,c1(i)= 53 -1.3759841621741282 - i,c1(i)= 54 -9.3420085915129819E-002 - i,c1(i)= 55 2.5229997509655848 - i,c1(i)= 56 -2.6927718493322343 - i,c1(i)= 57 1.4829463167257688 - i,c1(i)= 58 4.0803148174214297 - i,c1(i)= 79 -2.7930275792114347 - i,c1(i)= 80 -2.3144062550010833 - i,c1(i)= 81 -1.4763812326797288 - i,c1(i)= 82 -3.9649695135736911 - i,c1(i)= 59 -0.24602848965387944 - i,c1(i)= 60 -0.23294852029749549 - i,c1(i)= 61 1.9472876882512700 - i,c1(i)= 62 -2.0978530846714714 - i,c1(i)= 63 -2.0903870714558153 - i,c1(i)= 83 -1.2905877745129531E-002 - i,c1(i)= 84 0.59632517141465757 - i,c1(i)= 85 -2.3533599181508014 - i,c1(i)= 86 -2.6616104702769490 - i,c1(i)= 87 1.7753612873636651 - i,c1(i)= 88 2.3629588556785026 - i,c1(i)= 64 0.14152145989883722 - i,c1(i)= 65 2.6920243028984965 - i,c1(i)= 66 -0.11077100234338702 - i,c1(i)= 67 -1.5087187963866702 - i,c1(i)= 68 3.8616569897396449 - i,c1(i)= 69 0.14727892392415326 - i,c1(i)= 89 -1.3670578221057117 - i,c1(i)= 90 7.1853453408300294E-002 - i,c1(i)= 91 2.4985425805060211 - i,c1(i)= 92 -2.7400779453015560 - i,c1(i)= 93 1.5870666910253615 - i,c1(i)= 70 1.9343405744086521 - i,c1(i)= 71 3.6788095691418761 - i,c1(i)= 72 -0.25677342216884719 - i,c1(i)= 94 4.0981593005858663 - i,c1(i)= 95 -0.26138162446541630 - i,c1(i)= 96 -5.8896321375440951E-002 - i,c1(i)= 73 -2.4055870726837401 - i,c1(i)= 74 -1.2910619416498774 - i,c1(i)= 75 0.25064463863911324 - i,c1(i)= 97 1.6768969372964935 - i,c1(i)= 98 -1.6110979642984353 - i,c1(i)= 99 -2.2338393627693947 - i,c1(i)= 100 0.17249866315100709 - i,c1(i)= 76 7.9056149625802374E-002 - i,c1(i)= 77 0.11997927891041868 - i,c1(i)= 78 4.9920335866978909E-002 - i,c1(i)= 79 -2.7930275792114347 - i,c1(i)= 80 -2.3144062550010833 - i,c1(i)= 81 -1.4763812326797288 - i,c1(i)= 101 2.6200584813588677 - i,c1(i)= 102 -0.26192818739379398 - i,c1(i)= 103 -1.4350177401475941 - i,c1(i)= 104 3.8157340632579095 - i,c1(i)= 82 -3.9649695135736911 - i,c1(i)= 83 -1.2905877745129531E-002 - i,c1(i)= 105 6.5266605090118265E-002 - i,c1(i)= 106 1.9790513555576723 - i,c1(i)= 84 0.59632517141465757 - i,c1(i)= 85 -2.3533599181508014 - i,c1(i)= 86 -2.6616104702769490 - i,c1(i)= 87 1.7753612873636651 - i,c1(i)= 107 3.5838410439166610 - i,c1(i)= 108 -0.39647431135444944 - i,c1(i)= 109 -2.3803466269383242 - i,c1(i)= 88 2.3629588556785026 - i,c1(i)= 89 -1.3670578221057117 - i,c1(i)= 110 -1.3364446404629322 - i,c1(i)= 111 0.26439835031241626 - i,c1(i)= 90 7.1853453408300294E-002 - i,c1(i)= 91 2.4985425805060211 - i,c1(i)= 92 -2.7400779453015560 - i,c1(i)= 93 1.5870666910253615 - i,c1(i)= 112 0.11669643802137795 - i,c1(i)= 113 5.3579330597680136E-002 - i,c1(i)= 114 6.5242310673964785E-002 - i,c1(i)= 115 -2.8149071837109809 - i,c1(i)= 94 4.0981593005858663 - i,c1(i)= 95 -0.26138162446541630 - i,c1(i)= 116 -2.2766548024063091 - i,c1(i)= 117 -1.4873663662358239 - i,c1(i)= 96 -5.8896321375440951E-002 - i,c1(i)= 97 1.6768969372964935 - i,c1(i)= 98 -1.6110979642984353 - i,c1(i)= 99 -2.2338393627693947 - i,c1(i)= 100 0.17249866315100709 - i,c1(i)= 118 -3.9138299461740167 - i,c1(i)= 119 -5.9700016278980396E-002 - i,c1(i)= 120 0.68942972785160195 - i,c1(i)= 121 -2.3212914024202789 - i,c1(i)= 122 -2.7618372209954813 - i,c1(i)= 123 1.7274248457816397 - i,c1(i)= 101 2.6200584813588677 - i,c1(i)= 102 -0.26192818739379398 - i,c1(i)= 103 -1.4350177401475941 - i,c1(i)= 104 3.8157340632579095 - i,c1(i)= 105 6.5266605090118265E-002 - i,c1(i)= 106 1.9790513555576723 - i,c1(i)= 124 2.3700114156146830 - i,c1(i)= 125 -1.3588549095263671 - i,c1(i)= 126 0.24357022218191815 - i,c1(i)= 127 2.4754527576824605 - i,c1(i)= 128 -2.7864235737789946 - i,c1(i)= 107 3.5838410439166610 - i,c1(i)= 108 -0.39647431135444944 - i,c1(i)= 109 -2.3803466269383242 - i,c1(i)= 129 1.6932639443647450 - i,c1(i)= 130 4.1163112594878442 - i,c1(i)= 131 -0.27685066144199821 - i,c1(i)= 110 -1.3364446404629322 - i,c1(i)= 111 0.26439835031241626 - i,c1(i)= 132 0.11105513039933931 - i,c1(i)= 133 1.4035428884959091 - i,c1(i)= 134 -1.1267310575305918 - i,c1(i)= 112 0.11669643802137795 - i,c1(i)= 113 5.3579330597680136E-002 - i,c1(i)= 114 6.5242310673964785E-002 - i,c1(i)= 115 -2.8149071837109809 - i,c1(i)= 135 -2.3780627838566439 - i,c1(i)= 136 0.20311597958594430 - i,c1(i)= 137 2.5488219261002252 - i,c1(i)= 138 -0.41335287435524593 - i,c1(i)= 116 -2.2766548024063091 - i,c1(i)= 117 -1.4873663662358239 - i,c1(i)= 118 -3.9138299461740167 - i,c1(i)= 119 -5.9700016278980396E-002 - i,c1(i)= 120 0.68942972785160195 - i,c1(i)= 139 -1.3623007503678919 - i,c1(i)= 140 3.7700672147168577 - i,c1(i)= 141 -1.3930446134459068E-002 - i,c1(i)= 142 2.0227471893575504 - i,c1(i)= 143 3.4910413776062623 - i,c1(i)= 121 -2.3212914024202789 - i,c1(i)= 122 -2.7618372209954813 - i,c1(i)= 144 -0.53275329374808511 - i,c1(i)= 145 -2.3552906328544005 - i,c1(i)= 123 1.7274248457816397 - i,c1(i)= 124 2.3700114156146830 - i,c1(i)= 125 -1.3588549095263671 - i,c1(i)= 126 0.24357022218191815 - i,c1(i)= 146 -1.3816955392462764 - i,c1(i)= 147 0.27778411385565810 - i,c1(i)= 148 0.15533710905023485 - i,c1(i)= 149 -1.4213225582698028E-002 - i,c1(i)= 127 2.4754527576824605 - i,c1(i)= 128 -2.7864235737789946 - i,c1(i)= 129 1.6932639443647450 - i,c1(i)= 130 4.1163112594878442 - i,c1(i)= 150 7.7950581534176402E-002 - i,c1(i)= 151 -2.8368016954601734 - i,c1(i)= 152 -2.2391765710999545 - i,c1(i)= 131 -0.27685066144199821 - i,c1(i)= 132 0.11105513039933931 - i,c1(i)= 153 -1.4980968615026209 - i,c1(i)= 154 -3.8628659827054967 - i,c1(i)= 133 1.4035428884959091 - i,c1(i)= 134 -1.1267310575305918 - i,c1(i)= 135 -2.3780627838566439 - i,c1(i)= 136 0.20311597958594430 - i,c1(i)= 137 2.5488219261002252 - i,c1(i)= 155 -0.10616874078623330 - i,c1(i)= 156 0.78180269937029412 - i,c1(i)= 157 -2.2894589163362999 - i,c1(i)= 158 -2.8611510657374537 - i,c1(i)= 159 1.6797410348855606 - i,c1(i)= 160 2.3778903771057927 - i,c1(i)= 138 -0.41335287435524593 - i,c1(i)= 139 -1.3623007503678919 - i,c1(i)= 161 -1.3508931394433799 - i,c1(i)= 162 0.41743473410559856 - i,c1(i)= 140 3.7700672147168577 - i,c1(i)= 141 -1.3930446134459068E-002 - i,c1(i)= 142 2.0227471893575504 - i,c1(i)= 143 3.4910413776062623 - i,c1(i)= 163 2.4528187174042344 - i,c1(i)= 164 -2.8324490464258059 - i,c1(i)= 165 1.8001534907173919 - i,c1(i)= 166 4.1345657103023372 - i,c1(i)= 144 -0.53275329374808511 - i,c1(i)= 145 -2.3552906328544005 - i,c1(i)= 167 -0.29235833247359511 - i,c1(i)= 168 0.27963966645836152 - i,c1(i)= 146 -1.3816955392462764 - i,c1(i)= 147 0.27778411385565810 - i,c1(i)= 148 0.15533710905023485 - i,c1(i)= 149 -1.4213225582698028E-002 - i,c1(i)= 169 1.1292010737467226 - i,c1(i)= 170 -0.64316022196447897 - i,c1(i)= 171 -2.5225432482017820 - i,c1(i)= 172 0.23361333374847054 - i,c1(i)= 150 7.7950581534176402E-002 - i,c1(i)= 151 -2.8368016954601734 - i,c1(i)= 152 -2.2391765710999545 - i,c1(i)= 173 2.4778284596019118 - i,c1(i)= 174 -0.56486672862037968 - i,c1(i)= 175 -1.2899117827413145 - i,c1(i)= 153 -1.4980968615026209 - i,c1(i)= 154 -3.8628659827054967 - i,c1(i)= 176 3.7244857254893677 - i,c1(i)= 177 -9.2189074822550496E-002 - i,c1(i)= 155 -0.10616874078623330 - i,c1(i)= 156 0.78180269937029412 - i,c1(i)= 157 -2.2894589163362999 - i,c1(i)= 158 -2.8611510657374537 - i,c1(i)= 178 2.0661047073743815 - i,c1(i)= 179 3.3989646642674685 - i,c1(i)= 180 -0.66789164054439865 - i,c1(i)= 181 -2.3299626446220576 - i,c1(i)= 159 1.6797410348855606 - i,c1(i)= 160 2.3778903771057927 - i,c1(i)= 161 -1.3508931394433799 - i,c1(i)= 182 -1.4266639830948882 - i,c1(i)= 183 0.29157856037803559 - i,c1(i)= 184 0.19267460903247025 - i,c1(i)= 162 0.41743473410559856 - i,c1(i)= 163 2.4528187174042344 - i,c1(i)= 185 -8.0558657543264051E-002 - i,c1(i)= 186 9.7967963585602558E-002 - i,c1(i)= 164 -2.8324490464258059 - i,c1(i)= 165 1.8001534907173919 - i,c1(i)= 166 4.1345657103023372 - i,c1(i)= 167 -0.29235833247359511 - i,c1(i)= 187 -2.8581455932630924 - i,c1(i)= 188 -2.2014111487107448 - i,c1(i)= 189 -1.5088762520589880 - i,c1(i)= 190 -3.8120289708148132 - i,c1(i)= 168 0.27963966645836152 - i,c1(i)= 169 1.1292010737467226 - i,c1(i)= 170 -0.64316022196447897 - i,c1(i)= 171 -2.5225432482017820 - i,c1(i)= 172 0.23361333374847054 - i,c1(i)= 191 -0.15292246773594340 - i,c1(i)= 192 0.87408389382482188 - i,c1(i)= 193 -2.2579104969175496 - i,c1(i)= 194 -2.9604579539213072 - i,c1(i)= 195 1.6318984345265983 - i,c1(i)= 173 2.4778284596019118 - i,c1(i)= 174 -0.56486672862037968 - i,c1(i)= 196 2.3835224858675765 - i,c1(i)= 197 -1.3415309614532114 - i,c1(i)= 175 -1.2899117827413145 - i,c1(i)= 176 3.7244857254893677 - i,c1(i)= 177 -9.2189074822550496E-002 - i,c1(i)= 178 2.0661047073743815 - i,c1(i)= 198 0.58911913292560913 - i,c1(i)= 199 2.4301304737476848 - i,c1(i)= 200 -2.8776185644085790 - i,c1(i)= 201 1.9057498332250962 - i,c1(i)= 202 4.1523051078929214 - i,c1(i)= 179 3.3989646642674685 - i,c1(i)= 180 -0.66789164054439865 - i,c1(i)= 181 -2.3299626446220576 - i,c1(i)= 182 -1.4266639830948882 - i,c1(i)= 183 0.29157856037803559 - i,c1(i)= 184 0.19267460903247025 - i,c1(i)= 203 -0.30783942076313475 - i,c1(i)= 204 0.44808712425319619 - i,c1(i)= 205 0.85742888164876718 - i,c1(i)= 206 -0.15886282347281538 - i,c1(i)= 207 -2.6693620951903507 - i,c1(i)= 185 -8.0558657543264051E-002 - i,c1(i)= 186 9.7967963585602558E-002 - i,c1(i)= 208 0.26452790438147994 - i,c1(i)= 209 2.4034980644220743 - i,c1(i)= 187 -2.8581455932630924 - i,c1(i)= 188 -2.2014111487107448 - i,c1(i)= 189 -1.5088762520589880 - i,c1(i)= 190 -3.8120289708148132 - i,c1(i)= 210 -0.71718124486007606 - i,c1(i)= 211 -1.2165648761931189 - i,c1(i)= 212 3.6779528487333657 - i,c1(i)= 213 -0.17116224512659167 - i,c1(i)= 191 -0.15292246773594340 - i,c1(i)= 192 0.87408389382482188 - i,c1(i)= 193 -2.2579104969175496 - i,c1(i)= 214 2.1092251378740978 - i,c1(i)= 215 3.3064280345472259 - i,c1(i)= 216 -0.80298433824768511 - i,c1(i)= 217 -2.3043626622412958 - i,c1(i)= 194 -2.9604579539213072 - i,c1(i)= 195 1.6318984345265983 - i,c1(i)= 196 2.3835224858675765 - i,c1(i)= 197 -1.3415309614532114 - i,c1(i)= 198 0.58911913292560913 - i,c1(i)= 218 -1.4713499720087673 - i,c1(i)= 219 0.30578168987954879 - i,c1(i)= 220 0.22870893796808411 - i,c1(i)= 221 -0.14545696528401786 - i,c1(i)= 222 0.12529445682824322 - i,c1(i)= 199 2.4301304737476848 - i,c1(i)= 200 -2.8776185644085790 - i,c1(i)= 201 1.9057498332250962 - i,c1(i)= 223 -2.8789388771197379 - i,c1(i)= 224 -2.1633585352386802 - i,c1(i)= 225 -1.5197045379049254 - i,c1(i)= 202 4.1523051078929214 - i,c1(i)= 203 -0.30783942076313475 - i,c1(i)= 204 0.44808712425319619 - i,c1(i)= 226 -3.7613189105019660 - i,c1(i)= 227 -0.19996119712811058 - i,c1(i)= 228 0.96627331121518512 - i,c1(i)= 205 0.85742888164876718 - i,c1(i)= 206 -0.15886282347281538 - i,c1(i)= 207 -2.6693620951903507 - i,c1(i)= 208 0.26452790438147994 - i,c1(i)= 209 2.4034980644220743 - i,c1(i)= 229 -2.2266461441640271 - i,c1(i)= 230 -3.0597578855470409 - i,c1(i)= 231 1.5838970447047531 - i,c1(i)= 210 -0.71718124486007606 - i,c1(i)= 211 -1.2165648761931189 - i,c1(i)= 212 3.6779528487333657 - i,c1(i)= 213 -0.17116224512659167 - i,c1(i)= 214 2.1092251378740978 - i,c1(i)= 215 3.3064280345472259 - i,c1(i)= 216 -0.80298433824768511 - i,c1(i)= 217 -2.3043626622412958 - i,c1(i)= 218 -1.4713499720087673 - i,c1(i)= 219 0.30578168987954879 - i,c1(i)= 220 0.22870893796808411 - i,c1(i)= 221 -0.14545696528401786 - i,c1(i)= 222 0.12529445682824322 - i,c1(i)= 223 -2.8789388771197379 - i,c1(i)= 224 -2.1633585352386802 - i,c1(i)= 225 -1.5197045379049254 - i,c1(i)= 226 -3.7613189105019660 - i,c1(i)= 227 -0.19996119712811058 - i,c1(i)= 228 0.96627331121518512 - i,c1(i)= 229 -2.2266461441640271 - i,c1(i)= 230 -3.0597578855470409 - i,c1(i)= 231 1.5838970447047531 - i,c1(i)= 232 2.3869077419000333 - i,c1(i)= 233 -1.3307683755558617 - i,c1(i)= 234 0.75862341864194971 - i,c1(i)= 235 2.4073880267128107 - i,c1(i)= 236 -2.9219321277273145 - i,c1(i)= 237 2.0100529718878573 - i,c1(i)= 238 4.1695294522595985 - i,c1(i)= 239 -0.32329392631061715 - i,c1(i)= 240 0.61639750378384295 - i,c1(i)= 241 0.58822631220204347 - i,c1(i)= 242 0.32616113794439822 - i,c1(i)= 243 -2.8185193248223492 - i,c1(i)= 244 0.29585969148497243 - i,c1(i)= 245 2.3258307405607139 - i,c1(i)= 232 2.3869077419000333 - i,c1(i)= 246 -0.87029642307433508 - i,c1(i)= 247 -1.1422600307233055 - i,c1(i)= 248 3.6304685844488525 - i,c1(i)= 249 -0.25084995704658242 - i,c1(i)= 250 2.1521084808566995 - i,c1(i)= 233 -1.3307683755558617 - i,c1(i)= 234 0.75862341864194971 - i,c1(i)= 251 3.2134314884455346 - i,c1(i)= 252 -0.93803138685794440 - i,c1(i)= 253 -2.2786676485207122 - i,c1(i)= 254 -1.5163962034293843 - i,c1(i)= 235 2.4073880267128107 - i,c1(i)= 236 -2.9219321277273145 - i,c1(i)= 237 2.0100529718878573 - i,c1(i)= 255 0.31977197565237747 - i,c1(i)= 256 0.26480939614007126 - i,c1(i)= 238 4.1695294522595985 - i,c1(i)= 239 -0.32329392631061715 - i,c1(i)= 257 -0.21007835926681512 - i,c1(i)= 258 0.14950494628039301 - i,c1(i)= 259 -2.9000247671646808 - i,c1(i)= 260 -2.1250908960392967 - i,c1(i)= 261 -1.5304176865600232 - i,c1(i)= 262 -3.7100608828322503 - i,c1(i)= 240 0.61639750378384295 - i,c1(i)= 241 0.58822631220204347 - i,c1(i)= 242 0.32616113794439822 - i,c1(i)= 243 -2.8185193248223492 - i,c1(i)= 244 0.29585969148497243 - i,c1(i)= 245 2.3258307405607139 - i,c1(i)= 263 -0.24747156237591972 - i,c1(i)= 264 1.0591402965761558 - i,c1(i)= 265 -2.1950404246402426 - i,c1(i)= 246 -0.87029642307433508 - i,c1(i)= 247 -1.1422600307233055 - i,c1(i)= 248 3.6304685844488525 - i,c1(i)= 266 -3.1596530827817380 - i,c1(i)= 267 1.5354380426834402 - i,c1(i)= 268 2.3904447152231341 - i,c1(i)= 249 -0.25084995704658242 - i,c1(i)= 250 2.1521084808566995 - i,c1(i)= 251 3.2134314884455346 - i,c1(i)= 269 -1.3202503271417234 - i,c1(i)= 270 0.92817688799180742 - i,c1(i)= 271 2.3843013143929510 - i,c1(i)= 252 -0.93803138685794440 - i,c1(i)= 253 -2.2786676485207122 - i,c1(i)= 254 -1.5163962034293843 - i,c1(i)= 255 0.31977197565237747 - i,c1(i)= 272 -2.9661472636535637 - i,c1(i)= 273 2.1152907904584266 - i,c1(i)= 274 4.1868730988888965 - i,c1(i)= 275 -0.33883496651000999 - i,c1(i)= 256 0.26480939614007126 - i,c1(i)= 257 -0.21007835926681512 - i,c1(i)= 258 0.14950494628039301 - i,c1(i)= 259 -2.9000247671646808 - i,c1(i)= 276 0.78611061543505945 - i,c1(i)= 277 0.31790792761246689 - i,c1(i)= 278 0.81062526458361805 - i,c1(i)= 279 -2.9680296329227582 - i,c1(i)= 260 -2.1250908960392967 - i,c1(i)= 261 -1.5304176865600232 - i,c1(i)= 262 -3.7100608828322503 - i,c1(i)= 263 -0.24747156237591972 - i,c1(i)= 280 0.32693244892801798 - i,c1(i)= 281 2.2498587333551727 - i,c1(i)= 282 -1.0218277672411675 - i,c1(i)= 283 -1.0676261145171635 - i,c1(i)= 264 1.0591402965761558 - i,c1(i)= 265 -2.1950404246402426 - i,c1(i)= 266 -3.1596530827817380 - i,c1(i)= 267 1.5354380426834402 - i,c1(i)= 268 2.3904447152231341 - i,c1(i)= 284 3.5835065240591195 - i,c1(i)= 285 -0.32992842140904177 - i,c1(i)= 286 2.1953529551231257 - i,c1(i)= 287 3.1199451057998635 - i,c1(i)= 269 -1.3202503271417234 - i,c1(i)= 270 0.92817688799180742 - i,c1(i)= 271 2.3843013143929510 - i,c1(i)= 288 -1.0743112797094478 - i,c1(i)= 289 -2.2526875407806646 - i,c1(i)= 290 -1.5625231623702143 - i,c1(i)= 272 -2.9661472636535637 - i,c1(i)= 273 2.1152907904584266 - i,c1(i)= 291 0.33312373023915298 - i,c1(i)= 292 0.30110824202117831 - i,c1(i)= 293 -0.27386901197574254 - i,c1(i)= 294 0.16436742436107005 - i,c1(i)= 274 4.1868730988888965 - i,c1(i)= 275 -0.33883496651000999 - i,c1(i)= 276 0.78611061543505945 - i,c1(i)= 277 0.31790792761246689 - i,c1(i)= 295 -2.9219884757745174 - i,c1(i)= 296 -2.0861781796579582 - i,c1(i)= 278 0.81062526458361805 - i,c1(i)= 279 -2.9680296329227582 - i,c1(i)= 297 -1.5407854236426028 - i,c1(i)= 298 -3.6571589530919311 - i,c1(i)= 299 -0.29639683519065441 - i,c1(i)= 300 1.1540399858489481 - i,c1(i)= 301 -2.1624106048056708 - i,c1(i)= 280 0.32693244892801798 - i,c1(i)= 281 2.2498587333551727 - i,c1(i)= 282 -1.0218277672411675 - i,c1(i)= 283 -1.0676261145171635 - i,c1(i)= 284 3.5835065240591195 - i,c1(i)= 285 -0.32992842140904177 - i,c1(i)= 302 -3.2613340768433243 - i,c1(i)= 303 1.4856062040637235 - i,c1(i)= 304 2.3944368404181642 - i,c1(i)= 305 -1.3104658911772196 - i,c1(i)= 286 2.1953529551231257 - i,c1(i)= 287 3.1199451057998635 - i,c1(i)= 288 -1.0743112797094478 - i,c1(i)= 306 1.0978779082422156 - i,c1(i)= 307 2.3601818062181357 - i,c1(i)= 289 -2.2526875407806646 - i,c1(i)= 290 -1.5625231623702143 - i,c1(i)= 308 -3.0100671174023557 - i,c1(i)= 309 2.2233326487524203 - i,c1(i)= 310 4.2045746523060572 - i,c1(i)= 311 -0.35463561066513438 - i,c1(i)= 291 0.33312373023915298 - i,c1(i)= 292 0.30110824202117831 - i,c1(i)= 293 -0.27386901197574254 - i,c1(i)= 294 0.16436742436107005 - i,c1(i)= 312 0.96003192344798416 - i,c1(i)= 313 4.4242097594332536E-002 - i,c1(i)= 295 -2.9219884757745174 - i,c1(i)= 296 -2.0861781796579582 - i,c1(i)= 314 1.2934098868888546 - i,c1(i)= 315 -3.1185991764283960 - i,c1(i)= 316 0.35722811738972260 - i,c1(i)= 317 2.1789726761170911 - i,c1(i)= 297 -1.5407854236426028 - i,c1(i)= 298 -3.6571589530919311 - i,c1(i)= 299 -0.29639683519065441 - i,c1(i)= 300 1.1540399858489481 - i,c1(i)= 318 -1.1686076092657194 - i,c1(i)= 319 -0.99200498610203658 - i,c1(i)= 301 -2.1624106048056708 - i,c1(i)= 302 -3.2613340768433243 - i,c1(i)= 320 3.5381110753537293 - i,c1(i)= 321 -0.40717914309890635 - i,c1(i)= 322 2.2396808232410246 - i,c1(i)= 323 3.0249892135222538 - i,c1(i)= 303 1.4856062040637235 - i,c1(i)= 304 2.3944368404181642 - i,c1(i)= 305 -1.3104658911772196 - i,c1(i)= 306 1.0978779082422156 - i,c1(i)= 324 -1.2142897052846833 - i,c1(i)= 325 -2.2267074330406174 - i,c1(i)= 326 -1.6086501213110445 - i,c1(i)= 307 2.3601818062181357 - i,c1(i)= 308 -3.0100671174023557 - i,c1(i)= 309 2.2233326487524203 - i,c1(i)= 310 4.2045746523060572 - i,c1(i)= 327 0.34647548482592849 - i,c1(i)= 328 0.33740708790228535 - i,c1(i)= 329 -0.33765966468467007 - i,c1(i)= 330 0.17922990244174708 - i,c1(i)= 331 -2.9439521843843539 - i,c1(i)= 332 -2.0472654632766201 - i,c1(i)= 333 -1.5511531607251823 - i,c1(i)= 311 -0.35463561066513438 - i,c1(i)= 312 0.96003192344798416 - i,c1(i)= 313 4.4242097594332536E-002 - i,c1(i)= 314 1.2934098868888546 - i,c1(i)= 315 -3.1185991764283960 - i,c1(i)= 316 0.35722811738972260 - i,c1(i)= 334 -3.6042570233516118 - i,c1(i)= 335 -0.34532210800538921 - i,c1(i)= 336 1.2489396751217403 - i,c1(i)= 317 2.1789726761170911 - i,c1(i)= 318 -1.1686076092657194 - i,c1(i)= 319 -0.99200498610203658 - i,c1(i)= 320 3.5381110753537293 - i,c1(i)= 321 -0.40717914309890635 - i,c1(i)= 322 2.2396808232410246 - i,c1(i)= 337 -2.1297807849710995 - i,c1(i)= 338 -3.3630150709049111 - i,c1(i)= 339 1.4357743654440067 - i,c1(i)= 340 2.3984289656131943 - i,c1(i)= 341 -1.3006814552127157 - i,c1(i)= 323 3.0249892135222538 - i,c1(i)= 324 -1.2142897052846833 - i,c1(i)= 325 -2.2267074330406174 - i,c1(i)= 326 -1.6086501213110445 - i,c1(i)= 342 1.2675789284926242 - i,c1(i)= 343 2.3360622980433199 - i,c1(i)= 344 -3.0539869711511471 - i,c1(i)= 345 2.3313745070464140 - i,c1(i)= 327 0.34647548482592849 - i,c1(i)= 328 0.33740708790228535 - i,c1(i)= 346 4.2222762057232179 - i,c1(i)= 347 -0.37043625482025877 - i,c1(i)= 348 1.1339532314609091 - i,c1(i)= 349 -0.22942373242380210 - i,c1(i)= 329 -0.33765966468467007 - i,c1(i)= 330 0.17922990244174708 - i,c1(i)= 331 -2.9439521843843539 - i,c1(i)= 332 -2.0472654632766201 - i,c1(i)= 350 1.7761945091940916 - i,c1(i)= 351 -3.2691687199340347 - i,c1(i)= 333 -1.5511531607251823 - i,c1(i)= 334 -3.6042570233516118 - i,c1(i)= 352 0.38752378585142722 - i,c1(i)= 353 2.1080866188790086 - i,c1(i)= 354 -1.3153874512902717 - i,c1(i)= 355 -0.91638385768690944 - i,c1(i)= 335 -0.34532210800538921 - i,c1(i)= 336 1.2489396751217403 - i,c1(i)= 337 -2.1297807849710995 - i,c1(i)= 338 -3.3630150709049111 - i,c1(i)= 356 3.4927156266483386 - i,c1(i)= 357 -0.48442986478877104 - i,c1(i)= 358 2.2840086913589235 - i,c1(i)= 339 1.4357743654440067 - i,c1(i)= 340 2.3984289656131943 - i,c1(i)= 341 -1.3006814552127157 - i,c1(i)= 359 2.9300333212446446 - i,c1(i)= 360 -1.3542681308599187 - i,c1(i)= 342 1.2675789284926242 - i,c1(i)= 343 2.3360622980433199 - i,c1(i)= 344 -3.0539869711511471 - i,c1(i)= 345 2.3313745070464140 - i,c1(i)= 346 4.2222762057232179 - i,c1(i)= 347 -0.37043625482025877 - i,c1(i)= 348 1.1339532314609091 - i,c1(i)= 349 -0.22942373242380210 - i,c1(i)= 350 1.7761945091940916 - i,c1(i)= 351 -3.2691687199340347 - i,c1(i)= 352 0.38752378585142722 - i,c1(i)= 353 2.1080866188790086 - i,c1(i)= 354 -1.3153874512902717 - i,c1(i)= 355 -0.91638385768690944 - i,c1(i)= 356 3.4927156266483386 - i,c1(i)= 357 -0.48442986478877104 - i,c1(i)= 358 2.2840086913589235 - i,c1(i)= 359 2.9300333212446446 - i,c1(i)= 360 -1.3542681308599187 - - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.4313808734136324 - i,c1(i)= 38 -1.2452838427476904 - i,c1(i)= 39 0.23578708257562653 - i,c1(i)= 40 4.4417009130070746E-002 - i,c1(i)= 41 0.18220140362023843 - i,c1(i)= 42 2.6757249219670265E-002 - i,c1(i)= 43 -2.7711926964608287 - i,c1(i)= 44 -2.3529773714611149 - i,c1(i)= 45 -1.4646321842557395 - i,c1(i)= 46 -4.0166358927668320 - i,c1(i)= 47 3.4864502868515210E-002 - i,c1(i)= 48 0.50102586022295570 - i,c1(i)= 49 -2.3861365228209541 - i,c1(i)= 50 -2.5586450016287392 - i,c1(i)= 51 1.8240556210035290 - i,c1(i)= 52 2.3583855004071133 - i,c1(i)= 53 -1.3759841621741282 - i,c1(i)= 54 -9.3420085915129819E-002 - i,c1(i)= 55 2.5229997509655848 - i,c1(i)= 56 -2.6927718493322343 - i,c1(i)= 57 1.4829463167257688 - i,c1(i)= 58 4.0803148174214297 - i,c1(i)= 59 -0.24602848965387944 - i,c1(i)= 60 -0.23294852029749549 - i,c1(i)= 61 1.9472876882512700 - i,c1(i)= 62 -2.0978530846714714 - i,c1(i)= 63 -2.0903870714558153 - i,c1(i)= 64 0.14152145989883722 - i,c1(i)= 65 2.6920243028984965 - i,c1(i)= 66 -0.11077100234338702 - i,c1(i)= 67 -1.5087187963866702 - i,c1(i)= 68 3.8616569897396449 - i,c1(i)= 69 0.14727892392415326 - i,c1(i)= 70 1.9343405744086521 - i,c1(i)= 71 3.6788095691418761 - i,c1(i)= 72 -0.25677342216884719 i,c1(i)= 2 -1.1995057438455035 - - i,c1(i)= 73 -2.4055870726837401 - i,c1(i)= 74 -1.2910619416498774 - i,c1(i)= 75 0.25064463863911324 - i,c1(i)= 76 7.9056149625802374E-002 - i,c1(i)= 77 0.11997927891041868 - i,c1(i)= 78 4.9920335866978909E-002 - i,c1(i)= 79 -2.7930275792114347 - i,c1(i)= 80 -2.3144062550010833 - i,c1(i)= 81 -1.4763812326797288 - i,c1(i)= 82 -3.9649695135736911 - i,c1(i)= 83 -1.2905877745129531E-002 - i,c1(i)= 84 0.59632517141465757 - i,c1(i)= 85 -2.3533599181508014 - i,c1(i)= 86 -2.6616104702769490 - i,c1(i)= 87 1.7753612873636651 - i,c1(i)= 88 2.3629588556785026 - i,c1(i)= 89 -1.3670578221057117 - i,c1(i)= 90 7.1853453408300294E-002 - i,c1(i)= 91 2.4985425805060211 - i,c1(i)= 92 -2.7400779453015560 - i,c1(i)= 93 1.5870666910253615 - i,c1(i)= 94 4.0981593005858663 - i,c1(i)= 95 -0.26138162446541630 - i,c1(i)= 96 -5.8896321375440951E-002 - i,c1(i)= 97 1.6768969372964935 - i,c1(i)= 98 -1.6110979642984353 - i,c1(i)= 99 -2.2338393627693947 - i,c1(i)= 100 0.17249866315100709 - i,c1(i)= 101 2.6200584813588677 - i,c1(i)= 102 -0.26192818739379398 - i,c1(i)= 103 -1.4350177401475941 - i,c1(i)= 104 3.8157340632579095 - i,c1(i)= 105 6.5266605090118265E-002 - i,c1(i)= 106 1.9790513555576723 - i,c1(i)= 107 3.5838410439166610 - i,c1(i)= 108 -0.39647431135444944 - i,c1(i)= 109 -2.3803466269383242 - i,c1(i)= 110 -1.3364446404629322 - i,c1(i)= 111 0.26439835031241626 - i,c1(i)= 112 0.11669643802137795 - i,c1(i)= 113 5.3579330597680136E-002 - i,c1(i)= 114 6.5242310673964785E-002 - i,c1(i)= 115 -2.8149071837109809 - i,c1(i)= 116 -2.2766548024063091 - i,c1(i)= 117 -1.4873663662358239 - i,c1(i)= 118 -3.9138299461740167 - i,c1(i)= 119 -5.9700016278980396E-002 - i,c1(i)= 120 0.68942972785160195 - i,c1(i)= 121 -2.3212914024202789 - i,c1(i)= 122 -2.7618372209954813 - i,c1(i)= 123 1.7274248457816397 - i,c1(i)= 124 2.3700114156146830 - i,c1(i)= 125 -1.3588549095263671 - i,c1(i)= 126 0.24357022218191815 - i,c1(i)= 127 2.4754527576824605 - i,c1(i)= 128 -2.7864235737789946 - i,c1(i)= 129 1.6932639443647450 - i,c1(i)= 130 4.1163112594878442 - i,c1(i)= 131 -0.27685066144199821 - i,c1(i)= 132 0.11105513039933931 - i,c1(i)= 133 1.4035428884959091 - i,c1(i)= 134 -1.1267310575305918 - i,c1(i)= 135 -2.3780627838566439 - i,c1(i)= 136 0.20311597958594430 - i,c1(i)= 137 2.5488219261002252 - i,c1(i)= 138 -0.41335287435524593 - i,c1(i)= 139 -1.3623007503678919 - i,c1(i)= 140 3.7700672147168577 - i,c1(i)= 141 -1.3930446134459068E-002 - i,c1(i)= 142 2.0227471893575504 - i,c1(i)= 143 3.4910413776062623 - i,c1(i)= 144 -0.53275329374808511 - i,c1(i)= 145 -2.3552906328544005 - i,c1(i)= 146 -1.3816955392462764 - i,c1(i)= 147 0.27778411385565810 - i,c1(i)= 148 0.15533710905023485 - i,c1(i)= 149 -1.4213225582698028E-002 - i,c1(i)= 150 7.7950581534176402E-002 - i,c1(i)= 151 -2.8368016954601734 - i,c1(i)= 152 -2.2391765710999545 - i,c1(i)= 153 -1.4980968615026209 - i,c1(i)= 154 -3.8628659827054967 - i,c1(i)= 155 -0.10616874078623330 - i,c1(i)= 156 0.78180269937029412 - i,c1(i)= 157 -2.2894589163362999 - i,c1(i)= 158 -2.8611510657374537 - i,c1(i)= 159 1.6797410348855606 - i,c1(i)= 160 2.3778903771057927 - i,c1(i)= 161 -1.3508931394433799 - i,c1(i)= 162 0.41743473410559856 - i,c1(i)= 163 2.4528187174042344 - i,c1(i)= 164 -2.8324490464258059 - i,c1(i)= 165 1.8001534907173919 - i,c1(i)= 166 4.1345657103023372 - i,c1(i)= 167 -0.29235833247359511 - i,c1(i)= 168 0.27963966645836152 - i,c1(i)= 169 1.1292010737467226 - i,c1(i)= 170 -0.64316022196447897 - i,c1(i)= 171 -2.5225432482017820 - i,c1(i)= 172 0.23361333374847054 - i,c1(i)= 173 2.4778284596019118 - i,c1(i)= 174 -0.56486672862037968 - i,c1(i)= 175 -1.2899117827413145 - i,c1(i)= 176 3.7244857254893677 - i,c1(i)= 177 -9.2189074822550496E-002 - i,c1(i)= 178 2.0661047073743815 - i,c1(i)= 179 3.3989646642674685 - i,c1(i)= 180 -0.66789164054439865 - i,c1(i)= 181 -2.3299626446220576 - i,c1(i)= 182 -1.4266639830948882 - i,c1(i)= 183 0.29157856037803559 - i,c1(i)= 184 0.19267460903247025 - i,c1(i)= 185 -8.0558657543264051E-002 - i,c1(i)= 186 9.7967963585602558E-002 - i,c1(i)= 187 -2.8581455932630924 - i,c1(i)= 188 -2.2014111487107448 - i,c1(i)= 189 -1.5088762520589880 - i,c1(i)= 190 -3.8120289708148132 - i,c1(i)= 191 -0.15292246773594340 - i,c1(i)= 192 0.87408389382482188 - i,c1(i)= 193 -2.2579104969175496 - i,c1(i)= 194 -2.9604579539213072 - i,c1(i)= 195 1.6318984345265983 - i,c1(i)= 196 2.3835224858675765 - i,c1(i)= 197 -1.3415309614532114 - i,c1(i)= 198 0.58911913292560913 - i,c1(i)= 199 2.4301304737476848 - i,c1(i)= 200 -2.8776185644085790 - i,c1(i)= 201 1.9057498332250962 - i,c1(i)= 202 4.1523051078929214 - i,c1(i)= 203 -0.30783942076313475 - i,c1(i)= 204 0.44808712425319619 - i,c1(i)= 205 0.85742888164876718 - i,c1(i)= 206 -0.15886282347281538 - i,c1(i)= 207 -2.6693620951903507 - i,c1(i)= 208 0.26452790438147994 - i,c1(i)= 209 2.4034980644220743 - i,c1(i)= 210 -0.71718124486007606 - i,c1(i)= 211 -1.2165648761931189 - i,c1(i)= 212 3.6779528487333657 - i,c1(i)= 213 -0.17116224512659167 - i,c1(i)= 214 2.1092251378740978 - i,c1(i)= 215 3.3064280345472259 - i,c1(i)= 216 -0.80298433824768511 - i,c1(i)= 217 -2.3043626622412958 - i,c1(i)= 218 -1.4713499720087673 - i,c1(i)= 219 0.30578168987954879 - i,c1(i)= 220 0.22870893796808411 - i,c1(i)= 221 -0.14545696528401786 - i,c1(i)= 222 0.12529445682824322 - i,c1(i)= 223 -2.8789388771197379 - i,c1(i)= 224 -2.1633585352386802 - i,c1(i)= 225 -1.5197045379049254 - i,c1(i)= 226 -3.7613189105019660 - i,c1(i)= 227 -0.19996119712811058 - i,c1(i)= 228 0.96627331121518512 - i,c1(i)= 229 -2.2266461441640271 - i,c1(i)= 230 -3.0597578855470409 - i,c1(i)= 231 1.5838970447047531 - i,c1(i)= 232 2.3869077419000333 - i,c1(i)= 233 -1.3307683755558617 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 234 0.75862341864194971 - i,c1(i)= 235 2.4073880267128107 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 236 -2.9219321277273145 - i,c1(i)= 237 2.0100529718878573 - i,c1(i)= 238 4.1695294522595985 - i,c1(i)= 239 -0.32329392631061715 - i,c1(i)= 240 0.61639750378384295 - i,c1(i)= 241 0.58822631220204347 - i,c1(i)= 242 0.32616113794439822 - i,c1(i)= 243 -2.8185193248223492 - i,c1(i)= 244 0.29585969148497243 - i,c1(i)= 245 2.3258307405607139 - i,c1(i)= 246 -0.87029642307433508 - i,c1(i)= 247 -1.1422600307233055 - i,c1(i)= 248 3.6304685844488525 - i,c1(i)= 249 -0.25084995704658242 - i,c1(i)= 250 2.1521084808566995 - i,c1(i)= 251 3.2134314884455346 - i,c1(i)= 252 -0.93803138685794440 - i,c1(i)= 253 -2.2786676485207122 - i,c1(i)= 254 -1.5163962034293843 - i,c1(i)= 255 0.31977197565237747 - i,c1(i)= 256 0.26480939614007126 - i,c1(i)= 257 -0.21007835926681512 - i,c1(i)= 258 0.14950494628039301 - i,c1(i)= 259 -2.9000247671646808 - i,c1(i)= 260 -2.1250908960392967 - i,c1(i)= 261 -1.5304176865600232 - i,c1(i)= 262 -3.7100608828322503 - i,c1(i)= 263 -0.24747156237591972 - i,c1(i)= 264 1.0591402965761558 - i,c1(i)= 265 -2.1950404246402426 - i,c1(i)= 266 -3.1596530827817380 - i,c1(i)= 267 1.5354380426834402 - i,c1(i)= 268 2.3904447152231341 - i,c1(i)= 269 -1.3202503271417234 - i,c1(i)= 270 0.92817688799180742 - i,c1(i)= 271 2.3843013143929510 - i,c1(i)= 272 -2.9661472636535637 - i,c1(i)= 273 2.1152907904584266 - i,c1(i)= 274 4.1868730988888965 - i,c1(i)= 275 -0.33883496651000999 - i,c1(i)= 276 0.78611061543505945 - i,c1(i)= 277 0.31790792761246689 - i,c1(i)= 278 0.81062526458361805 - i,c1(i)= 279 -2.9680296329227582 - i,c1(i)= 280 0.32693244892801798 - i,c1(i)= 281 2.2498587333551727 - i,c1(i)= 282 -1.0218277672411675 - i,c1(i)= 283 -1.0676261145171635 - i,c1(i)= 284 3.5835065240591195 - i,c1(i)= 285 -0.32992842140904177 - i,c1(i)= 286 2.1953529551231257 - i,c1(i)= 287 3.1199451057998635 - i,c1(i)= 288 -1.0743112797094478 - i,c1(i)= 289 -2.2526875407806646 - i,c1(i)= 290 -1.5625231623702143 - i,c1(i)= 291 0.33312373023915298 - i,c1(i)= 292 0.30110824202117831 - i,c1(i)= 293 -0.27386901197574254 - i,c1(i)= 294 0.16436742436107005 - i,c1(i)= 295 -2.9219884757745174 - i,c1(i)= 296 -2.0861781796579582 - i,c1(i)= 297 -1.5407854236426028 - i,c1(i)= 298 -3.6571589530919311 - i,c1(i)= 299 -0.29639683519065441 - i,c1(i)= 300 1.1540399858489481 - i,c1(i)= 301 -2.1624106048056708 - i,c1(i)= 302 -3.2613340768433243 - i,c1(i)= 303 1.4856062040637235 - i,c1(i)= 304 2.3944368404181642 - i,c1(i)= 305 -1.3104658911772196 - i,c1(i)= 306 1.0978779082422156 - i,c1(i)= 307 2.3601818062181357 - i,c1(i)= 308 -3.0100671174023557 - i,c1(i)= 309 2.2233326487524203 - i,c1(i)= 310 4.2045746523060572 - i,c1(i)= 311 -0.35463561066513438 - i,c1(i)= 312 0.96003192344798416 - i,c1(i)= 313 4.4242097594332536E-002 - i,c1(i)= 314 1.2934098868888546 - i,c1(i)= 315 -3.1185991764283960 - i,c1(i)= 316 0.35722811738972260 - i,c1(i)= 317 2.1789726761170911 - i,c1(i)= 318 -1.1686076092657194 - i,c1(i)= 319 -0.99200498610203658 - i,c1(i)= 320 3.5381110753537293 - i,c1(i)= 321 -0.40717914309890635 - i,c1(i)= 322 2.2396808232410246 - i,c1(i)= 323 3.0249892135222538 - i,c1(i)= 324 -1.2142897052846833 - i,c1(i)= 325 -2.2267074330406174 - i,c1(i)= 326 -1.6086501213110445 - i,c1(i)= 327 0.34647548482592849 - i,c1(i)= 328 0.33740708790228535 - i,c1(i)= 329 -0.33765966468467007 - i,c1(i)= 330 0.17922990244174708 - i,c1(i)= 331 -2.9439521843843539 - i,c1(i)= 332 -2.0472654632766201 - i,c1(i)= 333 -1.5511531607251823 - i,c1(i)= 334 -3.6042570233516118 - i,c1(i)= 335 -0.34532210800538921 - i,c1(i)= 336 1.2489396751217403 - i,c1(i)= 337 -2.1297807849710995 - i,c1(i)= 338 -3.3630150709049111 - i,c1(i)= 339 1.4357743654440067 - i,c1(i)= 340 2.3984289656131943 - i,c1(i)= 341 -1.3006814552127157 - i,c1(i)= 342 1.2675789284926242 - i,c1(i)= 343 2.3360622980433199 - i,c1(i)= 344 -3.0539869711511471 - i,c1(i)= 345 2.3313745070464140 - i,c1(i)= 346 4.2222762057232179 - i,c1(i)= 347 -0.37043625482025877 - i,c1(i)= 348 1.1339532314609091 - i,c1(i)= 349 -0.22942373242380210 - i,c1(i)= 350 1.7761945091940916 - i,c1(i)= 351 -3.2691687199340347 - i,c1(i)= 352 0.38752378585142722 - i,c1(i)= 353 2.1080866188790086 - i,c1(i)= 354 -1.3153874512902717 - i,c1(i)= 355 -0.91638385768690944 - i,c1(i)= 356 3.4927156266483386 - i,c1(i)= 357 -0.48442986478877104 - i,c1(i)= 358 2.2840086913589235 - i,c1(i)= 359 2.9300333212446446 - i,c1(i)= 360 -1.3542681308599187 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.4313808734136324 - i,c1(i)= 38 -1.2452838427476904 - i,c1(i)= 39 0.23578708257562653 - i,c1(i)= 40 4.4417009130070746E-002 - i,c1(i)= 41 0.18220140362023843 - i,c1(i)= 42 2.6757249219670265E-002 - i,c1(i)= 43 -2.7711926964608287 - i,c1(i)= 44 -2.3529773714611149 - i,c1(i)= 45 -1.4646321842557395 - i,c1(i)= 46 -4.0166358927668320 - i,c1(i)= 47 3.4864502868515210E-002 - i,c1(i)= 48 0.50102586022295570 - i,c1(i)= 49 -2.3861365228209541 - i,c1(i)= 50 -2.5586450016287392 - i,c1(i)= 51 1.8240556210035290 - i,c1(i)= 52 2.3583855004071133 - i,c1(i)= 53 -1.3759841621741282 - i,c1(i)= 54 -9.3420085915129819E-002 - i,c1(i)= 55 2.5229997509655848 - i,c1(i)= 56 -2.6927718493322343 - i,c1(i)= 57 1.4829463167257688 - i,c1(i)= 58 4.0803148174214297 - i,c1(i)= 59 -0.24602848965387944 - i,c1(i)= 60 -0.23294852029749549 - i,c1(i)= 61 1.9472876882512700 - i,c1(i)= 62 -2.0978530846714714 - i,c1(i)= 63 -2.0903870714558153 - i,c1(i)= 64 0.14152145989883722 - i,c1(i)= 65 2.6920243028984965 - i,c1(i)= 66 -0.11077100234338702 - i,c1(i)= 67 -1.5087187963866702 - i,c1(i)= 68 3.8616569897396449 - i,c1(i)= 69 0.14727892392415326 - i,c1(i)= 70 1.9343405744086521 - i,c1(i)= 71 3.6788095691418761 - i,c1(i)= 72 -0.25677342216884719 - i,c1(i)= 73 -2.4055870726837401 - i,c1(i)= 74 -1.2910619416498774 - i,c1(i)= 75 0.25064463863911324 - i,c1(i)= 76 7.9056149625802374E-002 - i,c1(i)= 77 0.11997927891041868 - i,c1(i)= 78 4.9920335866978909E-002 - i,c1(i)= 79 -2.7930275792114347 - i,c1(i)= 80 -2.3144062550010833 - i,c1(i)= 81 -1.4763812326797288 - i,c1(i)= 82 -3.9649695135736911 - i,c1(i)= 83 -1.2905877745129531E-002 - i,c1(i)= 84 0.59632517141465757 - i,c1(i)= 85 -2.3533599181508014 - i,c1(i)= 86 -2.6616104702769490 - i,c1(i)= 87 1.7753612873636651 - i,c1(i)= 88 2.3629588556785026 - i,c1(i)= 89 -1.3670578221057117 - i,c1(i)= 90 7.1853453408300294E-002 - i,c1(i)= 91 2.4985425805060211 - i,c1(i)= 92 -2.7400779453015560 - i,c1(i)= 93 1.5870666910253615 - i,c1(i)= 94 4.0981593005858663 - i,c1(i)= 95 -0.26138162446541630 - i,c1(i)= 96 -5.8896321375440951E-002 - i,c1(i)= 97 1.6768969372964935 - i,c1(i)= 98 -1.6110979642984353 - i,c1(i)= 99 -2.2338393627693947 - i,c1(i)= 100 0.17249866315100709 - i,c1(i)= 101 2.6200584813588677 - i,c1(i)= 102 -0.26192818739379398 - i,c1(i)= 103 -1.4350177401475941 - i,c1(i)= 104 3.8157340632579095 - i,c1(i)= 105 6.5266605090118265E-002 - i,c1(i)= 106 1.9790513555576723 - i,c1(i)= 107 3.5838410439166610 - i,c1(i)= 108 -0.39647431135444944 - i,c1(i)= 109 -2.3803466269383242 - i,c1(i)= 110 -1.3364446404629322 - i,c1(i)= 111 0.26439835031241626 - i,c1(i)= 112 0.11669643802137795 - i,c1(i)= 113 5.3579330597680136E-002 - i,c1(i)= 114 6.5242310673964785E-002 - i,c1(i)= 115 -2.8149071837109809 - i,c1(i)= 116 -2.2766548024063091 - i,c1(i)= 117 -1.4873663662358239 - i,c1(i)= 118 -3.9138299461740167 - i,c1(i)= 119 -5.9700016278980396E-002 - i,c1(i)= 120 0.68942972785160195 - i,c1(i)= 121 -2.3212914024202789 - i,c1(i)= 122 -2.7618372209954813 - i,c1(i)= 123 1.7274248457816397 - i,c1(i)= 124 2.3700114156146830 - i,c1(i)= 125 -1.3588549095263671 - i,c1(i)= 126 0.24357022218191815 - i,c1(i)= 127 2.4754527576824605 - i,c1(i)= 128 -2.7864235737789946 - i,c1(i)= 129 1.6932639443647450 - i,c1(i)= 130 4.1163112594878442 - i,c1(i)= 131 -0.27685066144199821 - i,c1(i)= 132 0.11105513039933931 - i,c1(i)= 133 1.4035428884959091 - i,c1(i)= 134 -1.1267310575305918 - i,c1(i)= 135 -2.3780627838566439 - i,c1(i)= 136 0.20311597958594430 - i,c1(i)= 137 2.5488219261002252 - i,c1(i)= 138 -0.41335287435524593 - i,c1(i)= 139 -1.3623007503678919 - i,c1(i)= 140 3.7700672147168577 - i,c1(i)= 141 -1.3930446134459068E-002 - i,c1(i)= 142 2.0227471893575504 - i,c1(i)= 143 3.4910413776062623 - i,c1(i)= 144 -0.53275329374808511 - i,c1(i)= 145 -2.3552906328544005 - i,c1(i)= 146 -1.3816955392462764 - i,c1(i)= 147 0.27778411385565810 - i,c1(i)= 148 0.15533710905023485 - i,c1(i)= 149 -1.4213225582698028E-002 - i,c1(i)= 150 7.7950581534176402E-002 - i,c1(i)= 151 -2.8368016954601734 - i,c1(i)= 152 -2.2391765710999545 - i,c1(i)= 153 -1.4980968615026209 - i,c1(i)= 154 -3.8628659827054967 - i,c1(i)= 155 -0.10616874078623330 - i,c1(i)= 156 0.78180269937029412 - i,c1(i)= 157 -2.2894589163362999 - i,c1(i)= 158 -2.8611510657374537 - i,c1(i)= 159 1.6797410348855606 - i,c1(i)= 160 2.3778903771057927 - i,c1(i)= 161 -1.3508931394433799 - i,c1(i)= 162 0.41743473410559856 - i,c1(i)= 163 2.4528187174042344 - i,c1(i)= 164 -2.8324490464258059 - i,c1(i)= 165 1.8001534907173919 - i,c1(i)= 166 4.1345657103023372 - i,c1(i)= 167 -0.29235833247359511 - i,c1(i)= 168 0.27963966645836152 - i,c1(i)= 169 1.1292010737467226 - i,c1(i)= 170 -0.64316022196447897 - i,c1(i)= 171 -2.5225432482017820 - i,c1(i)= 172 0.23361333374847054 - i,c1(i)= 173 2.4778284596019118 - i,c1(i)= 174 -0.56486672862037968 - i,c1(i)= 175 -1.2899117827413145 - i,c1(i)= 176 3.7244857254893677 - i,c1(i)= 177 -9.2189074822550496E-002 - i,c1(i)= 178 2.0661047073743815 - i,c1(i)= 179 3.3989646642674685 - i,c1(i)= 180 -0.66789164054439865 - i,c1(i)= 181 -2.3299626446220576 - i,c1(i)= 182 -1.4266639830948882 - i,c1(i)= 183 0.29157856037803559 - i,c1(i)= 184 0.19267460903247025 - i,c1(i)= 185 -8.0558657543264051E-002 - i,c1(i)= 186 9.7967963585602558E-002 - i,c1(i)= 187 -2.8581455932630924 - i,c1(i)= 188 -2.2014111487107448 - i,c1(i)= 189 -1.5088762520589880 - i,c1(i)= 190 -3.8120289708148132 - i,c1(i)= 191 -0.15292246773594340 - i,c1(i)= 192 0.87408389382482188 - i,c1(i)= 193 -2.2579104969175496 - i,c1(i)= 194 -2.9604579539213072 - i,c1(i)= 195 1.6318984345265983 - i,c1(i)= 196 2.3835224858675765 - i,c1(i)= 197 -1.3415309614532114 - i,c1(i)= 198 0.58911913292560913 - i,c1(i)= 199 2.4301304737476848 - i,c1(i)= 200 -2.8776185644085790 - i,c1(i)= 201 1.9057498332250962 - i,c1(i)= 202 4.1523051078929214 - i,c1(i)= 203 -0.30783942076313475 - i,c1(i)= 204 0.44808712425319619 - i,c1(i)= 205 0.85742888164876718 - i,c1(i)= 206 -0.15886282347281538 - i,c1(i)= 207 -2.6693620951903507 - i,c1(i)= 208 0.26452790438147994 - i,c1(i)= 209 2.4034980644220743 - i,c1(i)= 210 -0.71718124486007606 - i,c1(i)= 211 -1.2165648761931189 - i,c1(i)= 212 3.6779528487333657 - i,c1(i)= 213 -0.17116224512659167 - i,c1(i)= 214 2.1092251378740978 - i,c1(i)= 215 3.3064280345472259 - i,c1(i)= 216 -0.80298433824768511 - i,c1(i)= 217 -2.3043626622412958 - i,c1(i)= 218 -1.4713499720087673 - i,c1(i)= 219 0.30578168987954879 - i,c1(i)= 220 0.22870893796808411 - i,c1(i)= 221 -0.14545696528401786 - i,c1(i)= 222 0.12529445682824322 - i,c1(i)= 223 -2.8789388771197379 - i,c1(i)= 224 -2.1633585352386802 - i,c1(i)= 225 -1.5197045379049254 - i,c1(i)= 226 -3.7613189105019660 - i,c1(i)= 227 -0.19996119712811058 - i,c1(i)= 228 0.96627331121518512 - i,c1(i)= 229 -2.2266461441640271 - i,c1(i)= 230 -3.0597578855470409 - i,c1(i)= 231 1.5838970447047531 - i,c1(i)= 232 2.3869077419000333 - i,c1(i)= 233 -1.3307683755558617 - i,c1(i)= 234 0.75862341864194971 - i,c1(i)= 235 2.4073880267128107 - i,c1(i)= 236 -2.9219321277273145 - i,c1(i)= 237 2.0100529718878573 - i,c1(i)= 238 4.1695294522595985 - i,c1(i)= 239 -0.32329392631061715 - i,c1(i)= 240 0.61639750378384295 - i,c1(i)= 241 0.58822631220204347 - i,c1(i)= 242 0.32616113794439822 - i,c1(i)= 243 -2.8185193248223492 - i,c1(i)= 244 0.29585969148497243 - i,c1(i)= 245 2.3258307405607139 - i,c1(i)= 246 -0.87029642307433508 - i,c1(i)= 247 -1.1422600307233055 - i,c1(i)= 248 3.6304685844488525 - i,c1(i)= 249 -0.25084995704658242 - i,c1(i)= 250 2.1521084808566995 - i,c1(i)= 251 3.2134314884455346 - i,c1(i)= 252 -0.93803138685794440 - i,c1(i)= 253 -2.2786676485207122 - i,c1(i)= 254 -1.5163962034293843 - i,c1(i)= 255 0.31977197565237747 - i,c1(i)= 256 0.26480939614007126 - i,c1(i)= 257 -0.21007835926681512 - i,c1(i)= 258 0.14950494628039301 - i,c1(i)= 259 -2.9000247671646808 - i,c1(i)= 260 -2.1250908960392967 - i,c1(i)= 261 -1.5304176865600232 - i,c1(i)= 262 -3.7100608828322503 - i,c1(i)= 263 -0.24747156237591972 - i,c1(i)= 264 1.0591402965761558 - i,c1(i)= 265 -2.1950404246402426 - i,c1(i)= 266 -3.1596530827817380 - i,c1(i)= 267 1.5354380426834402 - i,c1(i)= 268 2.3904447152231341 - i,c1(i)= 269 -1.3202503271417234 - i,c1(i)= 270 0.92817688799180742 - i,c1(i)= 271 2.3843013143929510 - i,c1(i)= 272 -2.9661472636535637 - i,c1(i)= 273 2.1152907904584266 - i,c1(i)= 274 4.1868730988888965 - i,c1(i)= 275 -0.33883496651000999 - i,c1(i)= 276 0.78611061543505945 - i,c1(i)= 277 0.31790792761246689 - i,c1(i)= 278 0.81062526458361805 - i,c1(i)= 279 -2.9680296329227582 - i,c1(i)= 280 0.32693244892801798 - i,c1(i)= 281 2.2498587333551727 - i,c1(i)= 282 -1.0218277672411675 - i,c1(i)= 283 -1.0676261145171635 - i,c1(i)= 284 3.5835065240591195 - i,c1(i)= 285 -0.32992842140904177 - i,c1(i)= 286 2.1953529551231257 - i,c1(i)= 287 3.1199451057998635 - i,c1(i)= 288 -1.0743112797094478 - i,c1(i)= 289 -2.2526875407806646 - i,c1(i)= 290 -1.5625231623702143 - i,c1(i)= 291 0.33312373023915298 - i,c1(i)= 292 0.30110824202117831 - i,c1(i)= 293 -0.27386901197574254 - i,c1(i)= 294 0.16436742436107005 - i,c1(i)= 295 -2.9219884757745174 - i,c1(i)= 296 -2.0861781796579582 - i,c1(i)= 297 -1.5407854236426028 - i,c1(i)= 298 -3.6571589530919311 - i,c1(i)= 299 -0.29639683519065441 - i,c1(i)= 300 1.1540399858489481 - i,c1(i)= 301 -2.1624106048056708 - i,c1(i)= 302 -3.2613340768433243 - i,c1(i)= 303 1.4856062040637235 - i,c1(i)= 304 2.3944368404181642 - i,c1(i)= 305 -1.3104658911772196 - i,c1(i)= 306 1.0978779082422156 - i,c1(i)= 307 2.3601818062181357 - i,c1(i)= 308 -3.0100671174023557 - i,c1(i)= 309 2.2233326487524203 - i,c1(i)= 310 4.2045746523060572 - i,c1(i)= 311 -0.35463561066513438 - i,c1(i)= 312 0.96003192344798416 - i,c1(i)= 313 4.4242097594332536E-002 - i,c1(i)= 314 1.2934098868888546 - i,c1(i)= 315 -3.1185991764283960 - i,c1(i)= 316 0.35722811738972260 - i,c1(i)= 317 2.1789726761170911 - i,c1(i)= 318 -1.1686076092657194 - i,c1(i)= 319 -0.99200498610203658 - i,c1(i)= 320 3.5381110753537293 - i,c1(i)= 321 -0.40717914309890635 - i,c1(i)= 322 2.2396808232410246 - i,c1(i)= 323 3.0249892135222538 - i,c1(i)= 324 -1.2142897052846833 - i,c1(i)= 325 -2.2267074330406174 - i,c1(i)= 326 -1.6086501213110445 - i,c1(i)= 327 0.34647548482592849 - i,c1(i)= 328 0.33740708790228535 - i,c1(i)= 329 -0.33765966468467007 - i,c1(i)= 330 0.17922990244174708 - i,c1(i)= 331 -2.9439521843843539 - i,c1(i)= 332 -2.0472654632766201 - i,c1(i)= 333 -1.5511531607251823 - i,c1(i)= 334 -3.6042570233516118 - i,c1(i)= 335 -0.34532210800538921 - i,c1(i)= 336 1.2489396751217403 - i,c1(i)= 337 -2.1297807849710995 - i,c1(i)= 338 -3.3630150709049111 - i,c1(i)= 339 1.4357743654440067 - i,c1(i)= 340 2.3984289656131943 - i,c1(i)= 341 -1.3006814552127157 - i,c1(i)= 342 1.2675789284926242 - i,c1(i)= 343 2.3360622980433199 - i,c1(i)= 344 -3.0539869711511471 - i,c1(i)= 345 2.3313745070464140 - i,c1(i)= 346 4.2222762057232179 - i,c1(i)= 347 -0.37043625482025877 - i,c1(i)= 348 1.1339532314609091 - i,c1(i)= 349 -0.22942373242380210 - i,c1(i)= 350 1.7761945091940916 - i,c1(i)= 351 -3.2691687199340347 - i,c1(i)= 352 0.38752378585142722 - i,c1(i)= 353 2.1080866188790086 - i,c1(i)= 354 -1.3153874512902717 - i,c1(i)= 355 -0.91638385768690944 - i,c1(i)= 356 3.4927156266483386 - i,c1(i)= 357 -0.48442986478877104 - i,c1(i)= 358 2.2840086913589235 - i,c1(i)= 359 2.9300333212446446 - i,c1(i)= 360 -1.3542681308599187 - neb: sum0= 8.7985085137204364E-002 360 + neb: final energy -156.37324256572685 + neb: sum0= 8.7966880432145220E-002 360 neb: Initial Path Energy neb: ----------------------- - neb: 1 -156.37324321739513 - neb: 2 -156.35818043556316 - neb: 3 -156.31133832835903 - neb: 4 -156.24387470115337 - neb: 5 -156.18500880087112 - neb: 6 -156.18475801796632 - neb: 7 -156.24354917669712 - neb: 8 -156.31112281913653 - neb: 9 -156.35812143563169 - neb: 10 -156.37324274682101 + neb: 1 -156.37324303279348 + neb: 2 -156.35818083793424 + neb: 3 -156.31134043580275 + neb: 4 -156.24387619888614 + neb: 5 -156.18500945456179 + neb: 6 -156.18475626128500 + neb: 7 -156.24354681919954 + neb: 8 -156.31112052619824 + neb: 9 -156.35812065106177 + neb: 10 -156.37324256572685 - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321739513 +energy= -156.373243 C -1.300280 -0.634751 0.116911 C 0.005174 0.129343 0.001902 H -1.454897 -1.265552 -0.768832 @@ -16824,119 +24670,119 @@ C 0.058497 1.462640 0.021371 H -0.837380 2.067801 0.121336 H 0.999949 1.996997 -0.061952 12 - energy= -156.35818043556316 -C -1.286631 -0.658976 0.124773 -C 0.023504 0.096417 0.014159 -H -1.466451 -1.245142 -0.775050 -H -2.125511 0.018449 0.265131 -H -1.262689 -1.353976 0.965248 -C 1.248003 -0.728139 -0.049436 -H 1.335113 -1.424953 0.784741 -H 2.159209 -0.130193 -0.123271 -H 1.030460 -1.110136 -1.106185 -C 0.074890 1.424557 -0.058617 -H -0.798379 2.043500 0.077937 -H 1.023609 1.946741 -0.135879 +energy= -156.358181 +C -1.286629 -0.658977 0.124768 +C 0.023500 0.096423 0.014145 +H -1.466452 -1.245144 -0.775049 +H -2.125509 0.018448 0.265130 +H -1.262687 -1.353975 0.965250 +C 1.247998 -0.728143 -0.049450 +H 1.335115 -1.424946 0.784759 +H 2.159209 -0.130194 -0.123271 +H 1.030456 -1.110132 -1.106181 +C 0.074893 1.424558 -0.058608 +H -0.798374 2.043494 0.077935 +H 1.023606 1.946739 -0.135877 12 - energy= -156.31133832835903 -C -1.272981 -0.683200 0.132635 -C 0.041835 0.063490 0.026417 -H -1.478006 -1.224731 -0.781267 -H -2.098171 -0.006829 0.315562 -H -1.245344 -1.408463 0.939480 -C 1.250423 -0.723416 0.038023 -H 1.322171 -1.449986 0.839839 -H 2.168652 -0.138317 -0.031167 -H 0.887375 -0.852556 -1.182096 -C 0.091282 1.386475 -0.138606 -H -0.759378 2.019199 0.034538 -H 1.047268 1.896486 -0.209805 +energy= -156.311340 +C -1.272977 -0.683203 0.132625 +C 0.041826 0.063502 0.026388 +H -1.478007 -1.224736 -0.781266 +H -2.098166 -0.006832 0.315560 +H -1.245341 -1.408460 0.939484 +C 1.250413 -0.723422 0.037995 +H 1.322174 -1.449972 0.839875 +H 2.168653 -0.138321 -0.031168 +H 0.887368 -0.852549 -1.182088 +C 0.091288 1.386476 -0.138587 +H -0.759369 2.019187 0.034535 +H 1.047264 1.896481 -0.209801 12 - energy= -156.24387470115337 -C -1.259625 -0.707216 0.139914 -C 0.061753 0.028353 0.034525 -H -1.489584 -1.204753 -0.787080 -H -2.071109 -0.031592 0.364830 -H -1.228374 -1.461501 0.914113 -C 1.254156 -0.719075 0.128892 -H 1.309953 -1.474511 0.896036 -H 2.178257 -0.146503 0.058768 -H 0.742723 -0.596240 -1.258416 -C 0.107484 1.348778 -0.218737 -H -0.720898 1.995033 -0.007372 -H 1.070391 1.847379 -0.281921 +energy= -156.243876 +C -1.259621 -0.707218 0.139904 +C 0.061744 0.028361 0.034499 +H -1.489583 -1.204757 -0.787080 +H -2.071103 -0.031594 0.364829 +H -1.228370 -1.461497 0.914116 +C 1.254148 -0.719080 0.128869 +H 1.309952 -1.474495 0.896066 +H 2.178255 -0.146505 0.058767 +H 0.742716 -0.596234 -1.258410 +C 0.107491 1.348778 -0.218720 +H -0.720888 1.995020 -0.007371 +H 1.070387 1.847372 -0.281918 12 - energy= -156.18500880087112 -C -1.246366 -0.731162 0.146997 -C 0.082201 -0.007521 0.041250 -H -1.501170 -1.184921 -0.792758 -H -2.044140 -0.056182 0.413712 -H -1.211529 -1.514055 0.888880 -C 1.258325 -0.714862 0.220897 -H 1.297975 -1.498867 0.952600 -H 2.187917 -0.154709 0.147979 -H 0.597547 -0.340346 -1.334872 -C 0.123623 1.311210 -0.298914 -H -0.682592 1.970912 -0.048784 -H 1.093335 1.798654 -0.353433 +energy= -156.185009 +C -1.246364 -0.731162 0.146991 +C 0.082192 -0.007521 0.041233 +H -1.501167 -1.184922 -0.792760 +H -2.044135 -0.056182 0.413711 +H -1.211524 -1.514052 0.888882 +C 1.258323 -0.714863 0.220885 +H 1.297971 -1.498850 0.952615 +H 2.187911 -0.154708 0.147978 +H 0.597543 -0.340343 -1.334869 +C 0.123629 1.311210 -0.298904 +H -0.682582 1.970900 -0.048778 +H 1.093331 1.798645 -0.353431 12 - energy= -156.18475801796632 -C -1.232963 -0.754958 0.154297 -C 0.101959 -0.042630 0.051842 -H -1.512465 -1.164936 -0.798463 -H -2.017238 -0.080923 0.462545 -H -1.194834 -1.566606 0.863563 -C 1.261305 -0.709907 0.311748 -H 1.285969 -1.522770 1.008479 -H 2.197304 -0.162902 0.237117 -H 0.453732 -0.084067 -1.412565 -C 0.139982 1.271876 -0.379516 -H -0.643778 1.946288 -0.090575 -H 1.116153 1.749686 -0.424921 +energy= -156.184756 +C -1.232961 -0.754958 0.154292 +C 0.101954 -0.042636 0.051829 +H -1.512463 -1.164935 -0.798465 +H -2.017233 -0.080922 0.462546 +H -1.194830 -1.566604 0.863562 +C 1.261306 -0.709905 0.311746 +H 1.285963 -1.522754 1.008484 +H 2.197296 -0.162899 0.237118 +H 0.453727 -0.084068 -1.412566 +C 0.139987 1.271876 -0.379511 +H -0.643770 1.946281 -0.090563 +H 1.116151 1.749677 -0.424922 12 - energy= -156.24354917669712 -C -1.219416 -0.778605 0.161813 -C 0.121028 -0.076972 0.066303 -H -1.523468 -1.144800 -0.804193 -H -1.990403 -0.105815 0.511330 -H -1.178290 -1.619153 0.838162 -C 1.263097 -0.704212 0.401446 -H 1.273934 -1.546219 1.063674 -H 2.206419 -0.171080 0.326183 -H 0.311276 0.172597 -1.491496 -C 0.156562 1.230776 -0.460541 -H -0.604458 1.921160 -0.132744 -H 1.138846 1.700474 -0.496385 +energy= -156.243547 +C -1.219412 -0.778604 0.161807 +C 0.121032 -0.076985 0.066288 +H -1.523471 -1.144798 -0.804195 +H -1.990398 -0.105815 0.511333 +H -1.178287 -1.619153 0.838158 +C 1.263096 -0.704206 0.401451 +H 1.273929 -1.546207 1.063675 +H 2.206412 -0.171080 0.326189 +H 0.311270 0.172592 -1.491500 +C 0.156564 1.230776 -0.460540 +H -0.604453 1.921163 -0.132724 +H 1.138845 1.700468 -0.496391 12 - energy= -156.31112281913653 -C -1.205819 -0.802442 0.169216 -C 0.140131 -0.111169 0.079115 -H -1.534626 -1.124549 -0.809862 -H -1.963279 -0.130956 0.560473 -H -1.161565 -1.672016 0.812518 -C 1.264968 -0.698646 0.491170 -H 1.261717 -1.569617 1.119363 -H 2.215597 -0.179304 0.415992 -H 0.168230 0.428964 -1.570613 -C 0.173005 1.190573 -0.540728 -H -0.564963 1.896309 -0.174591 -H 1.161730 1.651003 -0.568501 +energy= -156.311121 +C -1.205813 -0.802441 0.169210 +C 0.140141 -0.111184 0.079100 +H -1.534632 -1.124548 -0.809864 +H -1.963274 -0.130957 0.560477 +H -1.161563 -1.672016 0.812513 +C 1.264968 -0.698639 0.491180 +H 1.261713 -1.569608 1.119362 +H 2.215591 -0.179305 0.416000 +H 0.168223 0.428957 -1.570619 +C 0.173005 1.190574 -0.540729 +H -0.564962 1.896319 -0.174568 +H 1.161729 1.651000 -0.568509 12 - energy= -156.35812143563169 -C -1.192070 -0.826851 0.176281 -C 0.159340 -0.144925 0.086979 -H -1.546249 -1.103958 -0.815348 -H -1.935284 -0.156846 0.610691 -H -1.144298 -1.725823 0.786149 -C 1.267081 -0.693468 0.580972 -H 1.248954 -1.592858 1.176537 -H 2.224964 -0.187665 0.508027 -H 0.023412 0.684443 -1.650291 -C 0.189037 1.153062 -0.618400 -H -0.524946 1.872287 -0.215470 -H 1.185188 1.600755 -0.642574 +energy= -156.358121 +C -1.192068 -0.826851 0.176279 +C 0.159344 -0.144933 0.086972 +H -1.546252 -1.103957 -0.815349 +H -1.935282 -0.156847 0.610694 +H -1.144297 -1.725823 0.786146 +C 1.267081 -0.693465 0.580977 +H 1.248952 -1.592854 1.176536 +H 2.224961 -0.187666 0.508031 +H 0.023408 0.684439 -1.650294 +C 0.189037 1.153063 -0.618401 +H -0.524945 1.872292 -0.215458 +H 1.185187 1.600753 -0.642579 12 - energy= -156.37324274682101 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -16950,11 +24796,11 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - Path Energy, Path Distance, |G_neb|: -1007.9219216994137 6.4492327017656814 0.29662279942243880 - neb: iteration # 1 1 + neb:Path Energy, Path Distance, |G_neb|: -1007.9217922336967 6.4492318960101951 0.29659211121023638 + neb: iteration # 1 neb: using fixed point - neb: ||,= 2.9662279942243880E-002 8.7985085137204364E-002 - neb: running internal beads + neb: ||,= 2.9659211121023637E-002 8.7966880432145220E-002 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -16964,6 +24810,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -16980,9 +24836,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -17011,7 +24867,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -17023,317 +24879,573 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 102.5 - Time prior to 1st pass: 102.5 + Time after variat. SCF: 19.8 + Time prior to 1st pass: 19.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 172850 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.931D+05 #integrals = 8.783D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152168 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3585150559 -2.77D+02 1.08D-04 3.11D-05 104.1 - d= 0,ls=0.0,diis 2 -156.3585201750 -5.12D-06 3.54D-05 1.42D-06 104.5 - d= 0,ls=0.0,diis 3 -156.3585200598 1.15D-07 2.34D-05 2.36D-06 104.8 - d= 0,ls=0.0,diis 4 -156.3585203596 -3.00D-07 5.27D-06 9.05D-08 105.2 - d= 0,ls=0.0,diis 5 -156.3585203714 -1.18D-08 1.07D-06 5.10D-09 105.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3585203720 -6.37D-10 1.94D-07 5.34D-11 105.8 - d= 0,ls=0.0,diis 7 -156.3585203720 -8.19D-12 9.24D-08 7.47D-12 106.1 + d= 0,ls=0.0,diis 1 -156.3585153359 -2.77D+02 1.06D-04 3.08D-05 19.9 + d= 0,ls=0.0,diis 2 -156.3585204964 -5.16D-06 2.67D-05 8.72D-07 19.9 + d= 0,ls=0.0,diis 3 -156.3585204733 2.31D-08 1.72D-05 1.14D-06 19.9 + d= 0,ls=0.0,diis 4 -156.3585206132 -1.40D-07 4.93D-06 7.22D-08 20.0 - Total DFT energy = -156.358520372026 - One electron energy = -446.650061253422 - Coulomb energy = 194.602935023211 - Exchange-Corr. energy = -24.609731136415 - Nuclear repulsion energy = 120.298336994600 + Total DFT energy = -156.358520613199 + One electron energy = -446.649843701289 + Coulomb energy = 194.602598811126 + Exchange-Corr. energy = -24.609718488261 + Nuclear repulsion energy = 120.298442765225 - Numeric. integr. density = 32.000017727573 + Numeric. integr. density = 32.000017723669 - Total iterative time = 3.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012604D+01 + MO Center= 2.3D-02, 9.7D-02, 1.5D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985210 2 C s 11 0.110335 2 C s + 15 -0.096655 2 C s 45 0.033528 10 C s + 25 -0.030424 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011489D+01 + MO Center= 1.2D+00, -7.3D-01, -5.0D-02, r^2= 7.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.982825 6 C s 26 0.112505 6 C s + 30 -0.095733 6 C s 1 -0.078778 1 C s + 10 0.028251 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011147D+01 + MO Center= -1.3D+00, -6.6D-01, 1.2D-01, r^2= 7.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.982864 1 C s 2 0.112109 1 C s + 6 -0.094346 1 C s 25 0.077307 6 C s + 10 0.025912 2 C s + Vector 4 Occ=2.000000D+00 E=-1.009560D+01 MO Center= 7.5D-02, 1.4D+00, -5.9D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985257 10 C s + 40 0.985257 10 C s 41 0.106600 10 C s + 45 -0.081472 10 C s - Vector 5 Occ=2.000000D+00 E=-8.109441D-01 + Vector 5 Occ=2.000000D+00 E=-8.109508D-01 MO Center= 8.7D-02, -1.0D-02, -1.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.334014 2 C s 30 0.259813 6 C s - 6 0.219247 1 C s 45 0.185963 10 C s - 11 0.171094 2 C s 10 -0.163289 2 C s + 15 0.334025 2 C s 30 0.259803 6 C s + 6 0.219234 1 C s 45 0.185967 10 C s + 11 0.171099 2 C s 10 -0.163293 2 C s + 25 -0.108157 6 C s 41 0.107664 10 C s + 26 0.106550 6 C s 40 -0.097290 10 C s - Vector 6 Occ=2.000000D+00 E=-6.939312D-01 + Vector 6 Occ=2.000000D+00 E=-6.939314D-01 MO Center= -2.9D-01, -5.9D-01, 3.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.509902 1 C s 30 -0.414988 6 C s - 1 -0.166106 1 C s 2 0.156662 1 C s - 12 -0.150957 2 C px + 6 0.509902 1 C s 30 -0.414983 6 C s + 1 -0.166107 1 C s 2 0.156662 1 C s + 12 -0.150963 2 C px 25 0.134734 6 C s + 26 -0.126576 6 C s 21 0.101295 4 H s + 19 0.095332 3 H s 23 0.093670 5 H s - Vector 7 Occ=2.000000D+00 E=-6.768753D-01 + Vector 7 Occ=2.000000D+00 E=-6.768802D-01 MO Center= 1.5D-01, 4.4D-01, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.418974 10 C s 30 -0.324578 6 C s - 6 -0.224777 1 C s 13 0.202331 2 C py - 41 0.176877 10 C s 40 -0.168330 10 C s + 45 0.418966 10 C s 30 -0.324584 6 C s + 6 -0.224776 1 C s 13 0.202339 2 C py + 41 0.176876 10 C s 40 -0.168328 10 C s + 25 0.105669 6 C s 26 -0.101584 6 C s + 49 0.100051 11 H s 15 0.098039 2 C s - Vector 8 Occ=2.000000D+00 E=-5.186540D-01 + Vector 8 Occ=2.000000D+00 E=-5.186566D-01 MO Center= 1.1D-01, 3.6D-01, 2.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.467732 2 C s 45 -0.268022 10 C s - 30 -0.220566 6 C s 43 -0.204809 10 C py - 6 -0.181616 1 C s 27 -0.158079 6 C px - 3 0.150987 1 C px + 15 0.467734 2 C s 45 -0.268026 10 C s + 30 -0.220573 6 C s 43 -0.204813 10 C py + 6 -0.181623 1 C s 27 -0.158073 6 C px + 3 0.150982 1 C px 11 0.134916 2 C s + 10 -0.132087 2 C s 51 -0.124526 12 H s - Vector 9 Occ=2.000000D+00 E=-4.536082D-01 + Vector 9 Occ=2.000000D+00 E=-4.536106D-01 MO Center= 2.6D-01, -1.1D-01, 4.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.204227 10 C px 29 0.186514 6 C pz - 34 0.170205 7 H s 12 -0.164946 2 C px + 42 -0.204232 10 C px 29 0.186507 6 C pz + 34 0.170194 7 H s 12 -0.164948 2 C px + 4 0.143661 1 C py 28 -0.142583 6 C py + 33 0.137440 6 C pz 35 0.132361 7 H s + 46 -0.126760 10 C px 16 -0.123622 2 C px - Vector 10 Occ=2.000000D+00 E=-4.469810D-01 + Vector 10 Occ=2.000000D+00 E=-4.469835D-01 MO Center= 7.7D-02, 2.3D-01, 5.5D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.234925 2 C py 43 -0.235042 10 C py - 27 0.197992 6 C px 3 -0.179678 1 C px - 17 0.165226 2 C py 45 -0.150363 10 C s + 13 0.234936 2 C py 43 -0.235055 10 C py + 27 0.197973 6 C px 3 -0.179690 1 C px + 17 0.165237 2 C py 45 -0.150366 10 C s + 36 0.149024 8 H s 21 0.136997 4 H s + 31 0.135009 6 C px 47 -0.130012 10 C py - Vector 11 Occ=2.000000D+00 E=-4.380255D-01 - MO Center= 7.6D-03, -2.4D-01, -2.3D-02, r^2= 3.3D+00 + Vector 11 Occ=2.000000D+00 E=-4.380284D-01 + MO Center= 7.7D-03, -2.4D-01, -2.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.211432 6 C pz 5 0.183098 1 C pz - 42 0.182112 10 C px 33 0.156301 6 C pz - 38 -0.153613 9 H s + 29 0.211442 6 C pz 5 0.183084 1 C pz + 42 0.182107 10 C px 33 0.156308 6 C pz + 38 -0.153609 9 H s 23 0.149036 5 H s + 39 -0.141006 9 H s 9 0.132040 1 C pz + 24 0.129338 5 H s 12 0.126727 2 C px - Vector 12 Occ=2.000000D+00 E=-3.932934D-01 + Vector 12 Occ=2.000000D+00 E=-3.932941D-01 MO Center= -4.8D-01, -8.4D-01, -2.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.310058 1 C pz 9 0.245080 1 C pz - 29 -0.215618 6 C pz 19 -0.204163 3 H s - 20 -0.185977 3 H s 33 -0.180765 6 C pz + 5 0.310062 1 C pz 9 0.245085 1 C pz + 29 -0.215613 6 C pz 19 -0.204167 3 H s + 20 -0.185980 3 H s 33 -0.180763 6 C pz + 23 0.142847 5 H s 34 -0.139551 7 H s + 24 0.126633 5 H s 38 0.121155 9 H s - Vector 13 Occ=2.000000D+00 E=-3.695480D-01 + Vector 13 Occ=2.000000D+00 E=-3.695473D-01 MO Center= -5.9D-01, -1.4D-01, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.266256 1 C py 8 0.212706 1 C py - 21 0.210631 4 H s 22 0.199364 4 H s - 27 -0.170177 6 C px 42 0.168276 10 C px - 3 -0.150889 1 C px + 4 0.266277 1 C py 8 0.212724 1 C py + 21 0.210628 4 H s 22 0.199360 4 H s + 27 -0.170151 6 C px 42 0.168280 10 C px + 3 -0.150867 1 C px 23 -0.135003 5 H s + 24 -0.130756 5 H s 7 -0.125721 1 C px - Vector 14 Occ=2.000000D+00 E=-3.514709D-01 + Vector 14 Occ=2.000000D+00 E=-3.514730D-01 MO Center= 5.2D-01, -3.2D-01, -2.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.239609 6 C py 13 0.234021 2 C py - 43 -0.202557 10 C py 32 -0.197846 6 C py - 37 -0.186756 8 H s 36 -0.177905 8 H s - 3 -0.167690 1 C px + 28 -0.239619 6 C py 13 0.234001 2 C py + 43 -0.202535 10 C py 32 -0.197855 6 C py + 37 -0.186778 8 H s 36 -0.177926 8 H s + 3 -0.167705 1 C px 17 0.146391 2 C py + 4 -0.144077 1 C py 39 0.134001 9 H s - Vector 15 Occ=2.000000D+00 E=-3.337588D-01 + Vector 15 Occ=2.000000D+00 E=-3.337610D-01 MO Center= 1.6D-01, 3.0D-01, -3.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.271469 2 C px 28 0.207369 6 C py - 42 -0.198851 10 C px 16 0.194042 2 C px - 3 -0.186443 1 C px 27 -0.180070 6 C px - 50 0.179866 11 H s 46 -0.167164 10 C px - 49 0.163761 11 H s 32 0.158929 6 C py + 12 0.271468 2 C px 28 0.207378 6 C py + 42 -0.198849 10 C px 16 0.194046 2 C px + 3 -0.186440 1 C px 27 -0.180066 6 C px + 50 0.179863 11 H s 46 -0.167166 10 C px + 49 0.163760 11 H s 32 0.158935 6 C py - Vector 16 Occ=2.000000D+00 E=-2.363734D-01 + Vector 16 Occ=2.000000D+00 E=-2.363806D-01 MO Center= 6.4D-02, 6.1D-01, -7.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.377988 10 C pz 44 0.347878 10 C pz - 18 0.315025 2 C pz 14 0.303965 2 C pz - 39 0.153471 9 H s + 48 0.377980 10 C pz 44 0.347875 10 C pz + 18 0.315028 2 C pz 14 0.303972 2 C pz + 39 0.153468 9 H s 20 0.125533 3 H s + 24 -0.112859 5 H s 29 -0.098780 6 C pz + 38 0.098472 9 H s 35 -0.096430 7 H s - Vector 17 Occ=0.000000D+00 E= 4.031598D-02 + Vector 17 Occ=0.000000D+00 E= 4.031143D-02 MO Center= 5.2D-03, 5.4D-01, -6.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.643655 2 C pz 48 -0.639309 10 C pz - 14 0.381584 2 C pz 44 -0.334385 10 C pz - 20 0.319813 3 H s 39 0.260553 9 H s - 35 -0.241353 7 H s 24 -0.226643 5 H s + 18 0.643656 2 C pz 48 -0.639319 10 C pz + 14 0.381588 2 C pz 44 -0.334391 10 C pz + 20 0.319786 3 H s 39 0.260504 9 H s + 35 -0.241366 7 H s 24 -0.226654 5 H s + 9 0.120962 1 C pz 45 0.089035 10 C s - Vector 18 Occ=0.000000D+00 E= 1.138463D-01 + Vector 18 Occ=0.000000D+00 E= 1.138479D-01 MO Center= 2.6D-01, -6.9D-01, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.305123 6 C s 6 1.086273 1 C s - 39 -0.917001 9 H s 35 -0.658582 7 H s - 20 -0.636158 3 H s 24 -0.610421 5 H s - 45 0.542179 10 C s 37 -0.507845 8 H s - 22 -0.479602 4 H s 52 -0.416580 12 H s + 30 1.305131 6 C s 6 1.086286 1 C s + 39 -0.916984 9 H s 35 -0.658606 7 H s + 20 -0.636191 3 H s 24 -0.610411 5 H s + 45 0.542189 10 C s 37 -0.507851 8 H s + 22 -0.479599 4 H s 52 -0.416578 12 H s - Vector 19 Occ=0.000000D+00 E= 1.476312D-01 + Vector 19 Occ=0.000000D+00 E= 1.476308D-01 MO Center= 3.5D-01, -2.2D-02, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.938226 8 H s 22 0.920096 4 H s - 39 -0.756014 9 H s 32 -0.676322 6 C py - 52 0.584453 12 H s 47 -0.511161 10 C py - 8 -0.506393 1 C py 6 -0.489962 1 C s - 31 -0.485361 6 C px 45 -0.468275 10 C s + 37 0.938248 8 H s 22 0.920088 4 H s + 39 -0.755955 9 H s 32 -0.676342 6 C py + 52 0.584463 12 H s 47 -0.511169 10 C py + 8 -0.506411 1 C py 6 -0.489912 1 C s + 31 -0.485363 6 C px 45 -0.468262 10 C s - Vector 20 Occ=0.000000D+00 E= 1.697259D-01 + Vector 20 Occ=0.000000D+00 E= 1.697245D-01 MO Center= -2.7D-01, 6.9D-01, 1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.025913 11 H s 52 -0.886406 12 H s - 46 0.831998 10 C px 22 0.745706 4 H s - 7 0.694768 1 C px 24 -0.550584 5 H s - 37 -0.490181 8 H s 31 0.460679 6 C px - 6 0.384825 1 C s 16 0.338349 2 C px + 50 1.025915 11 H s 52 -0.886396 12 H s + 46 0.831983 10 C px 22 0.745691 4 H s + 7 0.694774 1 C px 24 -0.550569 5 H s + 37 -0.490137 8 H s 31 0.460666 6 C px + 6 0.384875 1 C s 16 0.338381 2 C px - Vector 21 Occ=0.000000D+00 E= 1.804664D-01 - MO Center= -2.4D-01, -9.5D-01, 3.7D-02, r^2= 5.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.804678D-01 + MO Center= -2.4D-01, -9.5D-01, 3.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.647259 1 C s 24 -1.238085 5 H s - 30 -1.149580 6 C s 39 0.866654 9 H s - 37 0.774151 8 H s 20 -0.763969 3 H s - 33 0.509620 6 C pz 8 -0.507002 1 C py - 22 -0.373109 4 H s 9 0.236349 1 C pz + 6 1.647367 1 C s 24 -1.238066 5 H s + 30 -1.149755 6 C s 39 0.866599 9 H s + 37 0.774174 8 H s 20 -0.763977 3 H s + 8 -0.506930 1 C py 33 0.509457 6 C pz + 22 -0.373247 4 H s 9 0.236343 1 C pz - Vector 22 Occ=0.000000D+00 E= 1.891847D-01 - MO Center= 2.0D-01, -7.9D-01, 9.7D-02, r^2= 5.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.891831D-01 + MO Center= 2.0D-01, -7.9D-01, 9.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.330815 7 H s 33 -1.003866 6 C pz - 6 0.921784 1 C s 20 -0.815008 3 H s - 39 -0.632705 9 H s 22 -0.623613 4 H s - 45 -0.599178 10 C s 9 -0.585660 1 C pz - 30 -0.521000 6 C s 18 0.440087 2 C pz + 35 1.330775 7 H s 33 -1.003975 6 C pz + 6 0.921530 1 C s 20 -0.814949 3 H s + 39 -0.632920 9 H s 22 -0.623501 4 H s + 45 -0.599135 10 C s 9 -0.585711 1 C pz + 30 -0.520785 6 C s 18 0.440107 2 C pz - Vector 23 Occ=0.000000D+00 E= 1.983647D-01 + Vector 23 Occ=0.000000D+00 E= 1.983651D-01 MO Center= 4.6D-01, 1.0D+00, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.775628 10 C s 30 -1.148572 6 C s - 52 -1.106043 12 H s 50 -1.021082 11 H s - 37 0.788639 8 H s 35 0.605815 7 H s - 6 -0.559103 1 C s 17 -0.469068 2 C py - 22 0.432064 4 H s 47 0.380630 10 C py + 45 1.775653 10 C s 30 -1.148508 6 C s + 52 -1.106045 12 H s 50 -1.021111 11 H s + 37 0.788631 8 H s 35 0.605769 7 H s + 6 -0.559231 1 C s 17 -0.469100 2 C py + 22 0.432068 4 H s 47 0.380644 10 C py - Vector 24 Occ=0.000000D+00 E= 2.087479D-01 + Vector 24 Occ=0.000000D+00 E= 2.087493D-01 MO Center= -7.6D-01, -1.1D+00, -1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.396536 3 H s 9 1.191466 1 C pz - 24 -0.966213 5 H s 35 0.666358 7 H s - 39 -0.624288 9 H s 33 -0.577494 6 C pz - 22 -0.448077 4 H s 15 0.439525 2 C s - 30 -0.413153 6 C s 5 0.308909 1 C pz + 20 1.396566 3 H s 9 1.191467 1 C pz + 24 -0.966187 5 H s 35 0.666306 7 H s + 39 -0.624403 9 H s 33 -0.577545 6 C pz + 22 -0.448022 4 H s 15 0.439598 2 C s + 30 -0.412967 6 C s 5 0.308905 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.365902D-01 - MO Center= -9.7D-02, 2.3D-01, 1.7D-01, r^2= 6.1D+00 + Vector 25 Occ=0.000000D+00 E= 2.365887D-01 + MO Center= -9.8D-02, 2.3D-01, 1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.088371 4 H s 37 -0.966284 8 H s - 8 -0.884532 1 C py 50 -0.835156 11 H s - 32 0.807976 6 C py 35 0.729223 7 H s - 52 0.714241 12 H s 46 -0.642134 10 C px - 24 -0.628026 5 H s 30 0.520105 6 C s + 22 1.088428 4 H s 37 -0.966262 8 H s + 8 -0.884565 1 C py 50 -0.835162 11 H s + 32 0.807951 6 C py 35 0.729114 7 H s + 52 0.714211 12 H s 46 -0.642114 10 C px + 24 -0.628006 5 H s 30 0.520177 6 C s - Vector 26 Occ=0.000000D+00 E= 2.588200D-01 + Vector 26 Occ=0.000000D+00 E= 2.588167D-01 MO Center= -1.3D-01, -3.5D-01, 3.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.930883 2 C s 30 -1.108388 6 C s - 6 -1.061818 1 C s 7 -1.057732 1 C px - 31 1.057943 6 C px 45 -0.766028 10 C s - 17 -0.665940 2 C py 8 -0.494571 1 C py - 47 0.382364 10 C py 50 0.355375 11 H s + 15 2.930858 2 C s 30 -1.108396 6 C s + 6 -1.061786 1 C s 7 -1.057707 1 C px + 31 1.057944 6 C px 45 -0.766055 10 C s + 17 -0.665931 2 C py 8 -0.494590 1 C py + 47 0.382355 10 C py 50 0.355374 11 H s - Vector 27 Occ=0.000000D+00 E= 3.481397D-01 + Vector 27 Occ=0.000000D+00 E= 3.481365D-01 MO Center= 2.0D-01, 1.3D-01, -1.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.446197 2 C px 46 -1.472849 10 C px - 30 -1.458423 6 C s 6 1.135579 1 C s - 52 1.103805 12 H s 50 -1.095681 11 H s - 31 1.061330 6 C px 32 -1.031572 6 C py - 7 0.966202 1 C px 8 0.859989 1 C py + 16 2.446150 2 C px 46 -1.472877 10 C px + 30 -1.458366 6 C s 6 1.135574 1 C s + 52 1.103841 12 H s 50 -1.095721 11 H s + 31 1.061284 6 C px 32 -1.031529 6 C py + 7 0.966205 1 C px 8 0.859986 1 C py - Vector 28 Occ=0.000000D+00 E= 4.401858D-01 + Vector 28 Occ=0.000000D+00 E= 4.401844D-01 MO Center= 8.4D-02, 1.1D+00, -4.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.133374 2 C py 45 -2.882096 10 C s - 47 2.894381 10 C py 15 2.281786 2 C s - 31 -0.990142 6 C px 7 0.818140 1 C px - 37 0.693643 8 H s 22 0.642453 4 H s - 30 0.503486 6 C s 8 -0.499812 1 C py + 17 3.133370 2 C py 45 -2.882122 10 C s + 47 2.894406 10 C py 15 2.281844 2 C s + 31 -0.990122 6 C px 7 0.818141 1 C px + 37 0.693625 8 H s 22 0.642447 4 H s + 30 0.503469 6 C s 8 -0.499806 1 C py - Vector 29 Occ=0.000000D+00 E= 6.465116D-01 + Vector 29 Occ=0.000000D+00 E= 6.465124D-01 MO Center= -4.3D-02, -6.4D-01, 3.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.654304 6 C px 7 -0.542763 1 C px - 8 0.480427 1 C py 27 -0.479234 6 C px - 3 0.447491 1 C px 15 0.366736 2 C s - 21 -0.368544 4 H s 36 -0.347044 8 H s - 4 -0.301815 1 C py 32 0.302266 6 C py + 31 0.654286 6 C px 7 -0.542706 1 C px + 8 0.480444 1 C py 27 -0.479227 6 C px + 3 0.447473 1 C px 15 0.366741 2 C s + 21 -0.368542 4 H s 36 -0.347041 8 H s + 4 -0.301827 1 C py 32 0.302242 6 C py + + Vector 30 Occ=0.000000D+00 E= 6.888206D-01 + MO Center= -3.1D-01, -9.9D-02, -6.7D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.676248 10 C px 8 0.664288 1 C py + 32 -0.653848 6 C py 7 0.638528 1 C px + 4 -0.448991 1 C py 3 -0.435864 1 C px + 28 0.434688 6 C py 16 0.392617 2 C px + 42 0.367895 10 C px 17 0.360725 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.107946D-01 + MO Center= -7.5D-02, 3.5D-01, 1.3D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.690765 1 C pz 44 -0.636032 10 C pz + 48 0.604229 10 C pz 14 -0.498541 2 C pz + 31 0.471704 6 C px 33 0.437430 6 C pz + 17 -0.412396 2 C py 5 -0.378866 1 C pz + 19 0.278143 3 H s 15 0.235924 2 C s + + Vector 32 Occ=0.000000D+00 E= 7.193049D-01 + MO Center= 1.4D-01, -2.0D-01, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.954626 2 C py 7 0.851520 1 C px + 31 -0.781301 6 C px 15 -0.600734 2 C s + 28 -0.479605 6 C py 43 0.479074 10 C py + 3 -0.470808 1 C px 45 -0.469388 10 C s + 27 0.465703 6 C px 32 0.448901 6 C py + + Vector 33 Occ=0.000000D+00 E= 7.709332D-01 + MO Center= 1.9D-01, -3.3D-01, 9.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.129686 6 C pz 9 -0.855653 1 C pz + 29 -0.658372 6 C pz 5 0.488252 1 C pz + 17 -0.391620 2 C py 48 0.377115 10 C pz + 44 -0.322898 10 C pz 19 -0.317422 3 H s + 23 0.315230 5 H s 31 0.289368 6 C px + + Vector 34 Occ=0.000000D+00 E= 8.249311D-01 + MO Center= 1.7D-01, 4.1D-01, 5.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.014964 2 C py 45 -0.789383 10 C s + 48 0.726251 10 C pz 44 -0.700432 10 C pz + 8 -0.583353 1 C py 33 -0.568590 6 C pz + 31 -0.479115 6 C px 30 0.430115 6 C s + 32 -0.392896 6 C py 14 0.334064 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.377408D-01 + MO Center= 5.1D-01, 6.3D-02, 5.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.843474 2 C px 17 0.762766 2 C py + 45 -0.706203 10 C s 12 -0.613751 2 C px + 7 0.605039 1 C px 32 -0.567521 6 C py + 6 0.472674 1 C s 36 -0.435050 8 H s + 43 0.404205 10 C py 18 0.398314 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.571672D-01 + MO Center= 1.4D-01, 9.9D-01, 5.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.684858 10 C py 16 0.644062 2 C px + 51 -0.642477 12 H s 7 0.541209 1 C px + 13 -0.456963 2 C py 49 -0.437412 11 H s + 43 -0.434574 10 C py 12 -0.401470 2 C px + 17 0.386263 2 C py 8 0.323930 1 C py + + Vector 37 Occ=0.000000D+00 E= 8.711369D-01 + MO Center= -4.8D-01, 2.1D-01, 7.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.353059 2 C py 18 0.861711 2 C pz + 31 -0.820340 6 C px 8 -0.695620 1 C py + 9 -0.673735 1 C pz 16 -0.662566 2 C px + 30 0.642174 6 C s 45 -0.610862 10 C s + 14 -0.525867 2 C pz 49 -0.457542 11 H s + + Vector 38 Occ=0.000000D+00 E= 9.272661D-01 + MO Center= -1.0D-01, -3.0D-01, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.335219 6 C pz 9 1.226458 1 C pz + 18 -1.142704 2 C pz 17 0.912442 2 C py + 8 -0.724847 1 C py 24 -0.656797 5 H s + 45 -0.649759 10 C s 35 -0.585974 7 H s + 39 0.587753 9 H s 29 -0.581340 6 C pz + + Vector 39 Occ=0.000000D+00 E= 9.874974D-01 + MO Center= 1.8D-02, -8.2D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273364 2 C py 45 -0.902417 10 C s + 8 -0.721778 1 C py 35 -0.719414 7 H s + 38 0.600102 9 H s 32 -0.545752 6 C py + 7 0.522952 1 C px 24 -0.499236 5 H s + 37 0.497648 8 H s 19 0.461048 3 H s + + Vector 40 Occ=0.000000D+00 E= 9.918522D-01 + MO Center= 2.8D-01, -1.7D-02, -5.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.386547 2 C px 32 -1.246895 6 C py + 8 1.124453 1 C py 37 0.906754 8 H s + 46 -0.838532 10 C px 52 0.771832 12 H s + 30 -0.721985 6 C s 6 0.713713 1 C s + 22 -0.664198 4 H s 50 -0.606503 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.037412D+00 + MO Center= 1.4D-01, -8.4D-01, -8.4D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.796955 9 H s 20 0.633505 3 H s + 35 -0.625753 7 H s 18 0.619307 2 C pz + 38 -0.577193 9 H s 34 0.547011 7 H s + 23 0.479261 5 H s 19 -0.453376 3 H s + 8 0.433413 1 C py 29 -0.410496 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.057925D+00 + MO Center= 1.6D-01, 9.9D-01, -3.1D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.812363 10 C px 52 -1.322590 12 H s + 50 1.275587 11 H s 42 -0.897116 10 C px + 8 0.635793 1 C py 32 -0.634538 6 C py + 37 0.627217 8 H s 24 0.545048 5 H s + 35 -0.522480 7 H s 16 -0.454245 2 C px + + Vector 43 Occ=0.000000D+00 E= 1.079658D+00 + MO Center= -4.1D-01, -1.0D+00, -3.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.113141 3 H s 39 -0.927925 9 H s + 24 -0.850617 5 H s 19 -0.752560 3 H s + 9 0.634334 1 C pz 33 -0.621903 6 C pz + 38 0.566115 9 H s 5 -0.517082 1 C pz + 35 0.517987 7 H s 17 -0.503368 2 C py + + Vector 44 Occ=0.000000D+00 E= 1.085944D+00 + MO Center= -5.1D-01, -4.7D-01, 2.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.801064 4 H s 46 -0.727561 10 C px + 22 -0.631577 4 H s 24 0.609001 5 H s + 23 -0.563204 5 H s 34 0.524939 7 H s + 36 -0.491419 8 H s 16 -0.469421 2 C px + 32 0.438677 6 C py 35 -0.418059 7 H s + + Vector 45 Occ=0.000000D+00 E= 1.121757D+00 + MO Center= -3.5D-01, 8.1D-02, 4.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.083481 4 H s 21 -0.747617 4 H s + 47 0.710461 10 C py 50 -0.678753 11 H s + 36 -0.648810 8 H s 7 0.613649 1 C px + 37 0.557105 8 H s 52 -0.492884 12 H s + 3 -0.487464 1 C px 6 -0.477235 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.138790D+00 + MO Center= 6.7D-01, -2.5D-01, 8.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.399811 2 C py 31 -1.301849 6 C px + 37 1.045972 8 H s 47 1.000064 10 C py + 35 0.699731 7 H s 45 -0.573994 10 C s + 52 -0.574408 12 H s 34 -0.545556 7 H s + 6 0.528606 1 C s 22 -0.493250 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.177394D+00 + MO Center= -6.7D-02, -1.3D-01, -4.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.027191 2 C py 45 -1.577980 10 C s + 47 1.401052 10 C py 30 1.064615 6 C s + 7 0.998570 1 C px 13 -0.734483 2 C py + 50 -0.584130 11 H s 15 0.572457 2 C s + 52 -0.541285 12 H s 23 -0.484338 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431644D+00 + MO Center= 1.3D-02, 5.3D-01, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.392522 10 C s 41 -1.278329 10 C s + 17 -1.027582 2 C py 11 -0.931212 2 C s + 15 0.904403 2 C s 50 -0.661860 11 H s + 52 -0.601874 12 H s 6 0.563924 1 C s + 2 -0.552325 1 C s 26 -0.492900 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.509149D+00 + MO Center= -8.3D-03, 7.2D-01, -6.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.177838 2 C px 46 -2.800007 10 C px + 30 -1.740096 6 C s 6 1.415359 1 C s + 12 -0.823589 2 C px 32 -0.820925 6 C py + 8 0.797066 1 C py 50 -0.749331 11 H s + 52 0.691253 12 H s 51 0.671854 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.758366D+00 + MO Center= 4.6D-02, 3.4D-01, -3.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.498234 10 C s 6 -2.164260 1 C s + 30 -1.847923 6 C s 17 -1.815670 2 C py + 15 -1.501920 2 C s 41 -1.269453 10 C s + 47 -1.148095 10 C py 2 1.019992 1 C s + 26 0.980200 6 C s 11 0.658880 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.889861D+00 + MO Center= 1.9D-01, 2.7D-02, 5.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.187698 2 C s 30 -2.938081 6 C s + 45 -2.549869 10 C s 6 -2.079065 1 C s + 11 -1.656352 2 C s 26 1.037614 6 C s + 47 0.807027 10 C py 32 -0.786028 6 C py + 2 0.739882 1 C s 37 0.534721 8 H s + + Vector 52 Occ=0.000000D+00 E= 2.053496D+00 + MO Center= -1.4D-01, -6.9D-01, 2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.428977 1 C s 30 -3.884404 6 C s + 16 3.030570 2 C px 2 -1.561277 1 C s + 26 1.436058 6 C s 46 -0.968492 10 C px + 7 0.831757 1 C px 31 0.721671 6 C px + 32 -0.714066 6 C py 20 -0.507570 3 H s center of mass -------------- - x = 0.02045526 y = 0.01188755 z = 0.01072870 + x = 0.02045351 y = 0.01188783 z = 0.01072001 moments of inertia (a.u.) ------------------ - 194.818149196179 -3.957579052960 14.145668243543 - -3.957579052960 214.161535307586 6.610784935954 - 14.145668243543 6.610784935954 382.062011182505 + 194.818339249866 -3.957826110509 14.145929517441 + -3.957826110509 214.160686351895 6.609784551237 + 14.145929517441 6.609784551237 382.061316687556 Multipole analysis of the density --------------------------------- @@ -17342,19 +25454,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.019828 -0.247768 -0.247768 0.475708 - 1 0 1 0 -0.197695 0.323642 0.323642 -0.844979 - 1 0 0 1 0.017045 -0.119858 -0.119858 0.256761 + 1 1 0 0 -0.019834 -0.247749 -0.247749 0.475664 + 1 0 1 0 -0.197642 0.323665 0.323665 -0.844971 + 1 0 0 1 0.017034 -0.119753 -0.119753 0.256540 - 2 2 0 0 -18.902849 -75.094509 -75.094509 131.286168 - 2 1 1 0 0.201696 -1.361451 -1.361451 2.924599 - 2 1 0 1 -0.042954 4.578201 4.578201 -9.199356 - 2 0 2 0 -19.594076 -68.098612 -68.098612 116.603149 - 2 0 1 1 -0.150696 1.859331 1.859331 -3.869358 - 2 0 0 2 -20.622010 -16.760175 -16.760175 12.898340 + 2 2 0 0 -18.902682 -75.094184 -75.094184 131.285687 + 2 1 1 0 0.201723 -1.361520 -1.361520 2.924763 + 2 1 0 1 -0.042984 4.578222 4.578222 -9.199429 + 2 0 2 0 -19.593760 -68.098448 -68.098448 116.603136 + 2 0 1 1 -0.150724 1.859091 1.859091 -3.868906 + 2 0 0 2 -20.621926 -16.760152 -16.760152 12.898379 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -17375,28 +25548,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.430887 -1.245329 0.236177 -0.002946 -0.002314 -0.002961 - 2 C 0.043023 0.184299 0.029042 0.015124 -0.022973 -0.020834 - 3 H -2.771385 -2.353128 -1.465257 0.000446 0.003599 0.005265 - 4 H -4.016607 0.034914 0.501593 0.002811 -0.003231 0.000084 - 5 H -2.385887 -2.559572 1.824125 -0.000526 0.002956 -0.003553 - 6 C 2.358149 -1.376080 -0.096741 0.002777 0.001391 0.040829 - 7 H 2.522647 -2.694122 1.482710 0.002129 0.010018 0.009480 - 8 H 4.080393 -0.245904 -0.231659 0.000322 -0.002160 -0.002206 - 9 H 1.948099 -2.097052 -2.088735 -0.024181 0.021637 -0.024162 - 10 C 0.141816 2.692112 -0.110909 -0.000803 -0.006170 -0.007842 - 11 H -1.508804 3.861609 0.146185 0.005230 -0.002395 0.005939 - 12 H 1.934644 3.678266 -0.257611 -0.000383 -0.000359 -0.000038 + 1 C -2.430883 -1.245332 0.236167 -0.002942 -0.002315 -0.002965 + 2 C 0.043015 0.184309 0.029016 0.015121 -0.022959 -0.020836 + 3 H -2.771386 -2.353133 -1.465255 0.000446 0.003600 0.005267 + 4 H -4.016603 0.034911 0.501591 0.002811 -0.003231 0.000084 + 5 H -2.385883 -2.559569 1.824128 -0.000528 0.002954 -0.003551 + 6 C 2.358139 -1.376086 -0.096767 0.002770 0.001390 0.040813 + 7 H 2.522649 -2.694108 1.482743 0.002132 0.010012 0.009489 + 8 H 4.080394 -0.245907 -0.231660 0.000326 -0.002159 -0.002205 + 9 H 1.948092 -2.097045 -2.088727 -0.024179 0.021641 -0.024156 + 10 C 0.141821 2.692113 -0.110891 -0.000802 -0.006178 -0.007839 + 11 H -1.508795 3.861599 0.146183 0.005233 -0.002396 0.005938 + 12 H 1.934641 3.678262 -0.257608 -0.000386 -0.000359 -0.000039 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.35852037202568 + neb: final energy -156.35852061319861 neb: running bead 3 NWChem DFT Module @@ -17406,6 +25579,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -17422,9 +25605,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -17453,7 +25636,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -17465,316 +25648,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 106.8 - Time prior to 1st pass: 106.8 + Time after variat. SCF: 20.2 + Time prior to 1st pass: 20.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215997 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.836D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151894 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3125097939 -2.77D+02 2.19D-04 1.03D-04 108.1 - d= 0,ls=0.0,diis 2 -156.3125292857 -1.95D-05 4.65D-05 2.56D-06 108.4 - d= 0,ls=0.0,diis 3 -156.3125292051 8.06D-08 3.20D-05 3.69D-06 108.7 - d= 0,ls=0.0,diis 4 -156.3125296593 -4.54D-07 9.61D-06 2.16D-07 109.1 - d= 0,ls=0.0,diis 5 -156.3125296878 -2.85D-08 2.33D-06 2.38D-08 109.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3125296908 -2.98D-09 4.59D-07 3.97D-10 109.7 - d= 0,ls=0.0,diis 7 -156.3125296908 -5.28D-11 2.50D-07 5.71D-11 109.9 + d= 0,ls=0.0,diis 1 -156.3125113548 -2.77D+02 2.19D-04 1.03D-04 20.3 + d= 0,ls=0.0,diis 2 -156.3125308205 -1.95D-05 4.75D-05 2.64D-06 20.3 + d= 0,ls=0.0,diis 3 -156.3125307070 1.14D-07 3.31D-05 4.02D-06 20.3 + d= 0,ls=0.0,diis 4 -156.3125312043 -4.97D-07 9.63D-06 2.18D-07 20.4 - Total DFT energy = -156.312529690804 - One electron energy = -448.012014684936 - Coulomb energy = 195.266493776560 - Exchange-Corr. energy = -24.597925338759 - Nuclear repulsion energy = 121.030916556331 + Total DFT energy = -156.312531204301 + One electron energy = -448.011739763591 + Coulomb energy = 195.265943383448 + Exchange-Corr. energy = -24.597903655061 + Nuclear repulsion energy = 121.031168830904 - Numeric. integr. density = 31.999984345782 + Numeric. integr. density = 31.999984341608 - Total iterative time = 3.1s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012847D+01 + MO Center= 1.1D-01, 2.0D-02, 2.9D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.956724 2 C s 25 -0.237972 6 C s + 11 0.108122 2 C s 15 -0.099094 2 C s + 30 0.036941 6 C s 45 0.031066 10 C s + 26 -0.027639 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012722D+01 + MO Center= 1.2D+00, -6.8D-01, 3.4D-02, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.956938 6 C s 10 0.237793 2 C s + 26 0.108152 6 C s 30 -0.084361 6 C s + 11 0.026093 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011168D+01 + MO Center= -1.3D+00, -6.8D-01, 1.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985936 1 C s 2 0.112709 1 C s + 6 -0.095870 1 C s + Vector 4 Occ=2.000000D+00 E=-1.008711D+01 MO Center= 9.2D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985404 10 C s + 40 0.985404 10 C s 41 0.106820 10 C s + 45 -0.081775 10 C s - Vector 5 Occ=2.000000D+00 E=-8.218396D-01 + Vector 5 Occ=2.000000D+00 E=-8.218528D-01 MO Center= 1.6D-01, -7.4D-02, -1.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.354667 2 C s 30 0.261657 6 C s - 6 0.198275 1 C s 11 0.169533 2 C s - 10 -0.166176 2 C s 45 0.163946 10 C s + 15 0.354691 2 C s 30 0.261625 6 C s + 6 0.198262 1 C s 11 0.169543 2 C s + 10 -0.166183 2 C s 45 0.163955 10 C s + 25 -0.114129 6 C s 26 0.113048 6 C s + 41 0.100036 10 C s 2 0.090676 1 C s - Vector 6 Occ=2.000000D+00 E=-6.981730D-01 + Vector 6 Occ=2.000000D+00 E=-6.981742D-01 MO Center= -4.8D-01, -5.9D-01, 8.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.538142 1 C s 30 -0.362360 6 C s - 1 -0.176044 1 C s 2 0.166258 1 C s - 12 -0.157657 2 C px + 6 0.538156 1 C s 30 -0.362317 6 C s + 1 -0.176050 1 C s 2 0.166263 1 C s + 12 -0.157665 2 C px 25 0.119618 6 C s + 26 -0.113622 6 C s 21 0.106473 4 H s + 19 0.102620 3 H s 23 0.099965 5 H s - Vector 7 Occ=2.000000D+00 E=-6.732958D-01 + Vector 7 Occ=2.000000D+00 E=-6.733057D-01 MO Center= 2.3D-01, 4.8D-01, -1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.421949 10 C s 30 -0.336380 6 C s - 13 0.208119 2 C py 41 0.179033 10 C s - 40 -0.171538 10 C s 6 -0.169548 1 C s + 45 0.421933 10 C s 30 -0.336419 6 C s + 13 0.208136 2 C py 41 0.179030 10 C s + 40 -0.171534 10 C s 6 -0.169494 1 C s + 25 0.110486 6 C s 26 -0.107599 6 C s + 49 0.104071 11 H s 15 0.100738 2 C s - Vector 8 Occ=2.000000D+00 E=-5.223480D-01 + Vector 8 Occ=2.000000D+00 E=-5.223508D-01 MO Center= 3.2D-01, 1.2D-01, 7.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.460535 2 C s 30 -0.261287 6 C s - 45 -0.253211 10 C s 27 -0.183425 6 C px - 6 -0.176446 1 C s 43 -0.172704 10 C py + 15 0.460545 2 C s 30 -0.261311 6 C s + 45 -0.253211 10 C s 27 -0.183403 6 C px + 6 -0.176459 1 C s 43 -0.172717 10 C py + 3 0.145640 1 C px 10 -0.122706 2 C s + 11 0.121336 2 C s 36 -0.117618 8 H s - Vector 9 Occ=2.000000D+00 E=-4.663097D-01 + Vector 9 Occ=2.000000D+00 E=-4.663130D-01 MO Center= 3.2D-01, -3.7D-01, 3.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.213224 6 C pz 34 0.174947 7 H s - 33 0.160415 6 C pz 12 -0.156142 2 C px - 42 -0.155088 10 C px 28 -0.153095 6 C py + 29 0.213217 6 C pz 34 0.174929 7 H s + 33 0.160409 6 C pz 12 -0.156152 2 C px + 42 -0.155103 10 C px 28 -0.153045 6 C py + 35 0.127330 7 H s 4 0.123079 1 C py + 16 -0.120392 2 C px 14 0.117183 2 C pz - Vector 10 Occ=2.000000D+00 E=-4.499822D-01 - MO Center= 1.1D-01, 2.8D-01, 2.1D-02, r^2= 3.3D+00 + Vector 10 Occ=2.000000D+00 E=-4.499863D-01 + MO Center= 1.1D-01, 2.9D-01, 2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.240869 10 C py 13 0.229051 2 C py - 27 0.203277 6 C px 45 -0.180808 10 C s - 17 0.169669 2 C py + 43 -0.240898 10 C py 13 0.229090 2 C py + 27 0.203261 6 C px 45 -0.180819 10 C s + 17 0.169708 2 C py 3 -0.146829 1 C px + 36 0.144222 8 H s 4 0.140204 1 C py + 31 0.133012 6 C px 21 0.131796 4 H s - Vector 11 Occ=2.000000D+00 E=-4.319429D-01 + Vector 11 Occ=2.000000D+00 E=-4.319502D-01 MO Center= -3.1D-01, -7.5D-02, 2.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.222938 1 C pz 42 0.195427 10 C px - 9 0.164549 1 C pz 23 0.165102 5 H s + 5 0.222910 1 C pz 42 0.195451 10 C px + 9 0.164528 1 C pz 23 0.165100 5 H s + 12 0.145699 2 C px 24 0.141262 5 H s + 49 -0.132405 11 H s 46 0.128791 10 C px + 39 -0.124066 9 H s 29 0.119096 6 C pz - Vector 12 Occ=2.000000D+00 E=-3.948132D-01 + Vector 12 Occ=2.000000D+00 E=-3.948174D-01 MO Center= -4.6D-01, -4.9D-01, -7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.270173 1 C pz 9 0.214547 1 C pz - 19 -0.201094 3 H s 29 -0.190792 6 C pz - 20 -0.182425 3 H s 33 -0.169118 6 C pz + 5 0.270185 1 C pz 9 0.214559 1 C pz + 19 -0.201104 3 H s 29 -0.190788 6 C pz + 20 -0.182431 3 H s 33 -0.169116 6 C pz + 34 -0.128557 7 H s 43 0.125933 10 C py + 4 0.112829 1 C py 38 0.109932 9 H s - Vector 13 Occ=2.000000D+00 E=-3.715256D-01 + Vector 13 Occ=2.000000D+00 E=-3.715235D-01 MO Center= -5.2D-01, -2.4D-01, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.241539 1 C py 21 0.212058 4 H s - 22 0.200105 4 H s 8 0.194881 1 C py - 27 -0.189700 6 C px 3 -0.186039 1 C px - 7 -0.153010 1 C px 42 0.152531 10 C px + 4 0.241573 1 C py 21 0.212038 4 H s + 22 0.200084 4 H s 8 0.194910 1 C py + 27 -0.189658 6 C px 3 -0.185979 1 C px + 7 -0.152966 1 C px 42 0.152566 10 C px + 23 -0.146240 5 H s 24 -0.139145 5 H s - Vector 14 Occ=2.000000D+00 E=-3.474085D-01 + Vector 14 Occ=2.000000D+00 E=-3.474147D-01 MO Center= 1.7D-01, 3.2D-02, 2.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.221045 1 C px 12 -0.192326 2 C px - 13 -0.181744 2 C py 52 0.174127 12 H s - 37 0.172404 8 H s 7 0.168305 1 C px - 4 0.165931 1 C py 42 0.157706 10 C px - 27 0.154031 6 C px + 3 0.221079 1 C px 12 -0.192367 2 C px + 13 -0.181700 2 C py 52 0.174103 12 H s + 37 0.172443 8 H s 7 0.168331 1 C px + 4 0.165883 1 C py 42 0.157693 10 C px + 27 0.154099 6 C px 36 0.147853 8 H s - Vector 15 Occ=2.000000D+00 E=-3.298635D-01 + Vector 15 Occ=2.000000D+00 E=-3.298646D-01 MO Center= 4.1D-01, -3.8D-02, -7.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.273414 6 C py 32 0.212614 6 C py - 12 0.190446 2 C px 39 -0.186272 9 H s - 50 0.156843 11 H s + 28 0.273433 6 C py 32 0.212632 6 C py + 12 0.190432 2 C px 39 -0.186277 9 H s + 50 0.156830 11 H s 42 -0.146427 10 C px + 16 0.144450 2 C px 49 0.140607 11 H s + 35 -0.130940 7 H s 14 0.129622 2 C pz - Vector 16 Occ=2.000000D+00 E=-2.182970D-01 + Vector 16 Occ=2.000000D+00 E=-2.183104D-01 MO Center= 2.0D-01, 5.4D-01, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.383679 10 C pz 44 0.345027 10 C pz - 18 0.300504 2 C pz 14 0.266078 2 C pz - 39 0.213324 9 H s + 48 0.383662 10 C pz 44 0.345018 10 C pz + 18 0.300503 2 C pz 14 0.266085 2 C pz + 39 0.213333 9 H s 33 -0.145903 6 C pz + 29 -0.138213 6 C pz 38 0.117552 9 H s + 20 0.115751 3 H s 32 -0.111525 6 C py - Vector 17 Occ=0.000000D+00 E= 4.213779D-02 + Vector 17 Occ=0.000000D+00 E= 4.213007D-02 MO Center= 1.7D-03, 4.6D-01, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.669464 2 C pz 48 -0.618627 10 C pz - 14 0.384209 2 C pz 20 0.385624 3 H s - 39 0.360097 9 H s 44 -0.312644 10 C pz - 35 -0.207701 7 H s 24 -0.177214 5 H s - 45 0.166234 10 C s + 18 0.669477 2 C pz 48 -0.618663 10 C pz + 14 0.384222 2 C pz 20 0.385547 3 H s + 39 0.359858 9 H s 44 -0.312666 10 C pz + 35 -0.207777 7 H s 24 -0.177272 5 H s + 45 0.166231 10 C s 9 0.137859 1 C pz - Vector 18 Occ=0.000000D+00 E= 7.256722D-02 + Vector 18 Occ=0.000000D+00 E= 7.257107D-02 MO Center= 8.4D-01, -8.7D-01, -5.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.139319 9 H s 30 -1.012721 6 C s - 33 0.517923 6 C pz 35 0.494684 7 H s - 6 -0.431182 1 C s 32 0.422195 6 C py - 20 0.321280 3 H s 24 0.309664 5 H s - 45 -0.259628 10 C s 8 0.214672 1 C py + 39 1.139401 9 H s 30 -1.012754 6 C s + 33 0.517882 6 C pz 35 0.494698 7 H s + 6 -0.431240 1 C s 32 0.422208 6 C py + 20 0.321424 3 H s 24 0.309641 5 H s + 45 -0.259612 10 C s 8 0.214711 1 C py - Vector 19 Occ=0.000000D+00 E= 1.364302D-01 + Vector 19 Occ=0.000000D+00 E= 1.364314D-01 MO Center= 1.0D-01, 1.7D-01, 5.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.249453 1 C s 37 -1.011743 8 H s - 22 -0.952823 4 H s 52 -0.672071 12 H s - 45 0.586533 10 C s 30 0.558929 6 C s - 31 0.558403 6 C px 47 0.528661 10 C py - 50 -0.470778 11 H s 24 -0.456951 5 H s + 6 1.249456 1 C s 37 -1.011729 8 H s + 22 -0.952884 4 H s 52 -0.672098 12 H s + 45 0.586551 10 C s 30 0.558827 6 C s + 31 0.558392 6 C px 47 0.528680 10 C py + 50 -0.470796 11 H s 24 -0.456910 5 H s - Vector 20 Occ=0.000000D+00 E= 1.701016D-01 + Vector 20 Occ=0.000000D+00 E= 1.701008D-01 MO Center= 4.5D-01, -1.4D-01, 1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.943899 7 H s 37 -0.858474 8 H s - 33 -0.710206 6 C pz 50 0.702271 11 H s - 52 -0.632636 12 H s 46 0.586696 10 C px - 24 0.574872 5 H s 7 0.506246 1 C px - 6 -0.502996 1 C s 32 0.464578 6 C py + 35 0.943756 7 H s 37 -0.858257 8 H s + 33 -0.710091 6 C pz 50 0.702807 11 H s + 52 -0.632957 12 H s 46 0.587038 10 C px + 24 0.574002 5 H s 7 0.506661 1 C px + 6 -0.502332 1 C s 32 0.464334 6 C py - Vector 21 Occ=0.000000D+00 E= 1.720896D-01 + Vector 21 Occ=0.000000D+00 E= 1.720870D-01 MO Center= -8.7D-01, -3.2D-01, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.271559 5 H s 22 -0.848897 4 H s - 8 0.735878 1 C py 50 -0.729246 11 H s - 6 -0.715978 1 C s 7 -0.585049 1 C px - 46 -0.542175 10 C px 52 0.540471 12 H s - 39 -0.355442 9 H s 33 -0.328217 6 C pz + 24 1.271958 5 H s 22 -0.848576 4 H s + 8 0.736102 1 C py 50 -0.728742 11 H s + 6 -0.716479 1 C s 7 -0.584705 1 C px + 46 -0.541769 10 C px 52 0.540083 12 H s + 39 -0.355804 9 H s 33 -0.328697 6 C pz - Vector 22 Occ=0.000000D+00 E= 1.847813D-01 - MO Center= 2.7D-02, -8.6D-01, 1.6D-01, r^2= 5.6D+00 + Vector 22 Occ=0.000000D+00 E= 1.847785D-01 + MO Center= 2.8D-02, -8.6D-01, 1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.620112 1 C s 35 1.248746 7 H s - 30 -1.151987 6 C s 20 -1.002462 3 H s - 22 -0.666662 4 H s 33 -0.656918 6 C pz - 37 0.560663 8 H s 24 -0.441130 5 H s - 45 -0.389435 10 C s 31 -0.331640 6 C px + 6 1.620091 1 C s 35 1.248611 7 H s + 30 -1.151886 6 C s 20 -1.002527 3 H s + 22 -0.666656 4 H s 33 -0.656902 6 C pz + 37 0.560765 8 H s 24 -0.441109 5 H s + 45 -0.389483 10 C s 31 -0.331726 6 C px - Vector 23 Occ=0.000000D+00 E= 2.019029D-01 + Vector 23 Occ=0.000000D+00 E= 2.019035D-01 MO Center= 5.6D-01, 1.1D+00, 3.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.823077 10 C s 30 -1.258987 6 C s - 52 -1.180264 12 H s 50 -1.047544 11 H s - 37 0.792946 8 H s 6 -0.569777 1 C s - 35 0.562626 7 H s 17 -0.509541 2 C py - 47 0.436421 10 C py 15 0.348045 2 C s + 45 1.823031 10 C s 30 -1.259077 6 C s + 52 -1.180199 12 H s 50 -1.047548 11 H s + 37 0.793004 8 H s 6 -0.569819 1 C s + 35 0.562683 7 H s 17 -0.509584 2 C py + 47 0.436419 10 C py 15 0.348185 2 C s - Vector 24 Occ=0.000000D+00 E= 2.102050D-01 + Vector 24 Occ=0.000000D+00 E= 2.102046D-01 MO Center= -1.1D+00, -8.9D-01, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.484839 3 H s 9 1.267063 1 C pz - 24 -0.922024 5 H s 22 -0.714571 4 H s - 15 0.610302 2 C s 30 -0.508319 6 C s - 45 -0.471401 10 C s 35 0.375256 7 H s - 18 -0.357829 2 C pz 5 0.329653 1 C pz + 20 1.484816 3 H s 9 1.267058 1 C pz + 24 -0.922049 5 H s 22 -0.714547 4 H s + 15 0.610368 2 C s 30 -0.508155 6 C s + 45 -0.471695 10 C s 35 0.375249 7 H s + 18 -0.357805 2 C pz 5 0.329646 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.409669D-01 + Vector 25 Occ=0.000000D+00 E= 2.409640D-01 MO Center= -7.5D-02, 2.5D-01, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.004050 4 H s 50 -0.914992 11 H s - 37 -0.906656 8 H s 8 -0.867075 1 C py - 35 0.837373 7 H s 32 0.781338 6 C py - 52 0.762985 12 H s 46 -0.700767 10 C px - 24 -0.691898 5 H s 6 -0.561113 1 C s + 22 1.004135 4 H s 50 -0.914964 11 H s + 37 -0.906677 8 H s 8 -0.867133 1 C py + 35 0.837244 7 H s 32 0.781298 6 C py + 52 0.762934 12 H s 46 -0.700709 10 C px + 24 -0.691832 5 H s 6 -0.561249 1 C s - Vector 26 Occ=0.000000D+00 E= 2.642469D-01 + Vector 26 Occ=0.000000D+00 E= 2.642414D-01 MO Center= -3.0D-01, -2.8D-01, 1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.940062 2 C s 6 -1.127344 1 C s - 7 -1.128702 1 C px 31 1.010437 6 C px - 30 -0.987414 6 C s 45 -0.771014 10 C s - 17 -0.650112 2 C py 50 0.562135 11 H s - 8 -0.511656 1 C py 46 0.375858 10 C px + 15 2.940001 2 C s 6 -1.127276 1 C s + 7 -1.128668 1 C px 31 1.010414 6 C px + 30 -0.987415 6 C s 45 -0.771067 10 C s + 17 -0.650091 2 C py 50 0.562231 11 H s + 8 -0.511662 1 C py 46 0.375907 10 C px - Vector 27 Occ=0.000000D+00 E= 3.559091D-01 + Vector 27 Occ=0.000000D+00 E= 3.559041D-01 MO Center= 3.8D-01, 3.9D-02, -1.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.545383 2 C px 30 -1.729521 6 C s - 46 -1.416019 10 C px 31 1.228066 6 C px - 32 -1.167397 6 C py 6 1.095839 1 C s - 52 1.053428 12 H s 15 1.040800 2 C s - 50 -1.033310 11 H s 7 0.916660 1 C px + 16 2.545297 2 C px 30 -1.729439 6 C s + 46 -1.416080 10 C px 31 1.228006 6 C px + 32 -1.167321 6 C py 6 1.095812 1 C s + 52 1.053503 12 H s 15 1.040710 2 C s + 50 -1.033393 11 H s 7 0.916641 1 C px - Vector 28 Occ=0.000000D+00 E= 4.393356D-01 + Vector 28 Occ=0.000000D+00 E= 4.393333D-01 MO Center= 1.3D-01, 1.1D+00, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.139066 2 C py 45 -2.846696 10 C s - 47 2.832628 10 C py 15 2.131229 2 C s - 31 -1.110331 6 C px 7 0.778070 1 C px - 37 0.750322 8 H s 22 0.624448 4 H s - 30 0.616567 6 C s 8 -0.537059 1 C py + 17 3.139088 2 C py 45 -2.846781 10 C s + 47 2.832713 10 C py 15 2.131384 2 C s + 31 -1.110288 6 C px 7 0.778084 1 C px + 37 0.750292 8 H s 22 0.624436 4 H s + 30 0.616514 6 C s 8 -0.537046 1 C py - Vector 29 Occ=0.000000D+00 E= 6.444552D-01 + Vector 29 Occ=0.000000D+00 E= 6.444579D-01 MO Center= -1.1D-01, -6.6D-01, 7.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.645588 6 C px 7 -0.530843 1 C px - 8 0.496851 1 C py 27 -0.494707 6 C px - 3 0.440434 1 C px 21 -0.382480 4 H s - 15 0.349354 2 C s 36 -0.313700 8 H s - 4 -0.310100 1 C py 43 0.288205 10 C py + 31 0.645535 6 C px 7 -0.530730 1 C px + 8 0.496903 1 C py 27 -0.494700 6 C px + 3 0.440397 1 C px 21 -0.382482 4 H s + 15 0.349378 2 C s 36 -0.313691 8 H s + 4 -0.310133 1 C py 43 0.288217 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.836915D-01 + MO Center= -4.2D-01, -1.3D-01, -3.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.675344 1 C px 32 -0.602176 6 C py + 46 -0.578615 10 C px 8 0.551245 1 C py + 17 0.503309 2 C py 3 -0.464850 1 C px + 28 0.418879 6 C py 4 -0.416404 1 C py + 9 -0.404264 1 C pz 42 0.357419 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.188497D-01 + MO Center= -5.3D-01, 8.9D-02, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.730560 1 C pz 7 0.591045 1 C px + 44 -0.545213 10 C pz 48 0.484113 10 C pz + 14 -0.437490 2 C pz 5 -0.402732 1 C pz + 8 0.394697 1 C py 19 0.382058 3 H s + 17 0.367703 2 C py 3 -0.347680 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.260384D-01 + MO Center= 5.3D-01, -1.5D-01, -4.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.887957 2 C py 31 -0.863988 6 C px + 7 0.581552 1 C px 15 -0.559732 2 C s + 32 0.539922 6 C py 28 -0.514546 6 C py + 27 0.473205 6 C px 45 -0.470286 10 C s + 43 0.461718 10 C py 9 -0.389889 1 C pz + + Vector 33 Occ=0.000000D+00 E= 7.786452D-01 + MO Center= 4.7D-01, -1.0D-01, 2.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.075315 6 C pz 17 -0.732290 2 C py + 29 -0.667552 6 C pz 48 0.602003 10 C pz + 9 -0.554991 1 C pz 44 -0.477228 10 C pz + 45 0.427304 10 C s 31 0.422228 6 C px + 18 -0.409855 2 C pz 5 0.320687 1 C pz + + Vector 34 Occ=0.000000D+00 E= 8.065195D-01 + MO Center= 2.3D-01, -1.3D-01, -6.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.419176 2 C py 45 -0.909112 10 C s + 8 -0.825447 1 C py 9 -0.658673 1 C pz + 30 0.571172 6 C s 46 0.496204 10 C px + 6 0.459290 1 C s 38 -0.432362 9 H s + 43 0.414664 10 C py 44 -0.392917 10 C pz + + Vector 35 Occ=0.000000D+00 E= 8.208198D-01 + MO Center= 6.6D-01, 1.7D-01, 5.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.734497 6 C pz 48 -0.703555 10 C pz + 39 0.659834 9 H s 44 0.586220 10 C pz + 18 0.547297 2 C pz 31 0.526527 6 C px + 29 -0.455147 6 C pz 14 -0.425232 2 C pz + 34 -0.402994 7 H s 12 -0.286438 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.614794D-01 + MO Center= -1.6D-01, 7.6D-01, 2.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.939495 2 C px 17 -0.769354 2 C py + 31 0.682216 6 C px 49 0.641280 11 H s + 47 -0.567126 10 C py 13 0.469850 2 C py + 12 -0.442397 2 C px 30 -0.424201 6 C s + 7 0.421536 1 C px 51 0.423438 12 H s + + Vector 37 Occ=0.000000D+00 E= 8.673909D-01 + MO Center= -4.8D-02, 3.6D-01, 5.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.013804 2 C px 7 0.721128 1 C px + 47 0.606184 10 C py 12 -0.531283 2 C px + 51 -0.515841 12 H s 8 0.489937 1 C py + 31 0.403768 6 C px 43 -0.398283 10 C py + 18 -0.391170 2 C pz 39 -0.391982 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.126655D-01 + MO Center= -1.8D-01, -3.7D-01, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.230445 1 C pz 18 -1.165680 2 C pz + 33 1.003799 6 C pz 17 0.989010 2 C py + 8 -0.784086 1 C py 16 -0.784464 2 C px + 24 -0.681684 5 H s 45 -0.683095 10 C s + 39 0.661789 9 H s 30 0.628778 6 C s + + Vector 39 Occ=0.000000D+00 E= 9.821713D-01 + MO Center= 8.6D-01, -2.3D-02, -2.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.175082 6 C py 16 1.133678 2 C px + 37 1.045299 8 H s 46 -0.960125 10 C px + 52 0.823274 12 H s 6 0.763017 1 C s + 39 -0.649060 9 H s 18 -0.612269 2 C pz + 35 -0.613095 7 H s 33 0.561416 6 C pz + + Vector 40 Occ=0.000000D+00 E= 1.002289D+00 + MO Center= -6.8D-01, -6.1D-01, -2.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.426666 1 C py 22 -0.948471 4 H s + 17 -0.915535 2 C py 20 0.800834 3 H s + 4 -0.731764 1 C py 7 -0.733155 1 C px + 45 0.692927 10 C s 30 -0.680718 6 C s + 38 -0.539777 9 H s 19 -0.510407 3 H s + + Vector 41 Occ=0.000000D+00 E= 1.023074D+00 + MO Center= 4.8D-01, -5.3D-01, 3.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.063444 7 H s 32 0.754367 6 C py + 34 -0.758104 7 H s 16 -0.667412 2 C px + 17 -0.632326 2 C py 50 0.547213 11 H s + 33 -0.533561 6 C pz 6 -0.530424 1 C s + 46 0.524712 10 C px 18 -0.519207 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.063800D+00 + MO Center= 1.1D-01, 4.8D-01, 6.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.502442 10 C px 52 -1.194898 12 H s + 50 1.075714 11 H s 24 0.798273 5 H s + 35 -0.756673 7 H s 42 -0.754821 10 C px + 37 0.732921 8 H s 32 -0.631267 6 C py + 8 0.519597 1 C py 31 -0.464840 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.077964D+00 + MO Center= -7.2D-01, -5.7D-01, -2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.136442 3 H s 24 -0.858171 5 H s + 19 -0.732865 3 H s 46 0.711500 10 C px + 23 0.625717 5 H s 52 -0.626138 12 H s + 50 0.608863 11 H s 39 -0.602058 9 H s + 9 0.580977 1 C pz 5 -0.542120 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.090395D+00 + MO Center= -9.5D-01, -3.9D-01, 1.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.899205 4 H s 22 -0.743894 4 H s + 46 -0.727303 10 C px 32 0.562932 6 C py + 23 -0.522552 5 H s 16 -0.464538 2 C px + 24 0.434457 5 H s 31 0.427528 6 C px + 8 -0.376429 1 C py 19 -0.372733 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.135721D+00 + MO Center= -6.6D-01, -7.4D-01, 3.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.050996 4 H s 31 1.049731 6 C px + 7 0.842276 1 C px 17 -0.754566 2 C py + 34 0.642881 7 H s 21 -0.626247 4 H s + 6 -0.615843 1 C s 3 -0.586686 1 C px + 35 -0.589514 7 H s 24 0.586131 5 H s + + Vector 46 Occ=0.000000D+00 E= 1.139093D+00 + MO Center= 8.3D-01, 5.8D-01, -4.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.440595 10 C py 17 1.293437 2 C py + 50 -0.960914 11 H s 37 0.943136 8 H s + 31 -0.869353 6 C px 52 -0.777464 12 H s + 36 -0.710541 8 H s 32 0.630800 6 C py + 43 -0.627522 10 C py 35 0.602420 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.211470D+00 + MO Center= 4.8D-01, -2.2D-01, -1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.210203 2 C py 45 -1.849262 10 C s + 47 1.191128 10 C py 30 1.178392 6 C s + 15 0.808880 2 C s 7 0.771157 1 C px + 6 0.753892 1 C s 13 -0.732855 2 C py + 32 -0.708230 6 C py 36 0.556477 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.453574D+00 + MO Center= -7.6D-02, 5.0D-01, -6.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.654629 10 C s 17 -1.285094 2 C py + 41 -1.286430 10 C s 11 -0.874535 2 C s + 15 0.697933 2 C s 52 -0.690694 12 H s + 2 -0.640937 1 C s 16 -0.634982 2 C px + 50 -0.582809 11 H s 7 -0.541551 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.492859D+00 + MO Center= 1.0D-02, 7.6D-01, -1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.236921 2 C px 46 -2.712513 10 C px + 30 -2.335855 6 C s 6 1.614601 1 C s + 50 -0.831722 11 H s 12 -0.809434 2 C px + 8 0.750603 1 C py 32 -0.745834 6 C py + 51 0.682612 12 H s 49 -0.650303 11 H s + + Vector 50 Occ=0.000000D+00 E= 1.769739D+00 + MO Center= 2.4D-01, -5.5D-03, -1.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.604198 1 C s 30 2.527355 6 C s + 45 -2.323893 10 C s 17 1.329462 2 C py + 26 -1.312891 6 C s 2 -1.118182 1 C s + 41 0.999809 10 C s 47 0.829911 10 C py + 37 -0.516821 8 H s 22 -0.492176 4 H s + + Vector 51 Occ=0.000000D+00 E= 1.836043D+00 + MO Center= 3.9D-01, 2.1D-01, 7.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.049427 2 C s 45 -3.375993 10 C s + 30 -3.002435 6 C s 11 -1.656899 2 C s + 16 1.218077 2 C px 17 1.072196 2 C py + 47 1.062406 10 C py 26 0.989415 6 C s + 32 -0.870551 6 C py 41 0.845781 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.044396D+00 + MO Center= -4.4D-01, -6.1D-01, 1.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.701877 1 C s 30 -2.567125 6 C s + 16 2.417889 2 C px 15 -1.954255 2 C s + 2 -1.657134 1 C s 26 1.106265 6 C s + 7 0.867291 1 C px 11 0.789809 2 C s + 45 0.684894 10 C s 32 -0.612033 6 C py center of mass -------------- - x = 0.03912300 y = -0.02127883 z = 0.02077342 + x = 0.03912000 y = -0.02127767 z = 0.02075646 moments of inertia (a.u.) ------------------ - 190.489779138993 -7.896719393531 9.263798792960 - -7.896719393531 213.226546843179 16.390655398866 - 9.263798792960 16.390655398866 373.508612221660 + 190.489880191787 -7.897139861539 9.264383868556 + -7.897139861539 213.224560447206 16.388719527890 + 9.264383868556 16.388719527890 373.507314683864 Multipole analysis of the density --------------------------------- @@ -17783,19 +26223,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.020769 -0.486263 -0.486263 0.951757 - 1 0 1 0 -0.247949 0.721405 0.721405 -1.690759 - 1 0 0 1 0.062493 -0.225210 -0.225210 0.512913 + 1 1 0 0 -0.020758 -0.486219 -0.486219 0.951680 + 1 0 1 0 -0.247837 0.721446 0.721446 -1.690730 + 1 0 0 1 0.062510 -0.224985 -0.224985 0.512481 - 2 2 0 0 -18.913111 -74.111983 -74.111983 129.310854 - 2 1 1 0 0.321073 -2.738950 -2.738950 5.798973 - 2 1 0 1 0.153466 3.202191 3.202191 -6.250917 - 2 0 2 0 -20.104892 -66.313848 -66.313848 112.522804 - 2 0 1 1 -0.376336 4.721423 4.721423 -9.819183 - 2 0 0 2 -20.575148 -17.381655 -17.381655 14.188163 + 2 2 0 0 -18.912756 -74.111331 -74.111331 129.309906 + 2 1 1 0 0.321129 -2.739066 -2.739066 5.799261 + 2 1 0 1 0.153501 3.202302 3.202302 -6.251103 + 2 0 2 0 -20.104335 -66.313569 -66.313569 112.522804 + 2 0 1 1 -0.376519 4.720886 4.720886 -9.818291 + 2 0 0 2 -20.575067 -17.381569 -17.381569 14.188071 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -17816,28 +26317,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.404791 -1.291232 0.251390 -0.004137 -0.003783 -0.005700 - 2 C 0.075888 0.124235 0.053868 0.033961 -0.047043 -0.036945 - 3 H -2.793419 -2.314579 -1.477485 0.001004 0.005843 0.009215 - 4 H -3.964827 -0.012866 0.597474 0.004721 -0.005724 -0.000325 - 5 H -2.352888 -2.663377 1.775406 -0.000906 0.005460 -0.006055 - 6 C 2.363224 -1.367150 0.065838 -0.000475 0.002246 0.078043 - 7 H 2.497905 -2.742474 1.586959 0.003736 0.017121 0.015355 - 8 H 4.098232 -0.261273 -0.056510 0.001319 -0.003080 -0.003205 - 9 H 1.678374 -1.609574 -2.230840 -0.047485 0.042900 -0.046782 - 10 C 0.172990 2.619992 -0.262298 -0.000744 -0.009732 -0.014551 - 11 H -1.435126 3.815519 0.063214 0.009691 -0.003536 0.011010 - 12 H 1.979641 3.582791 -0.398098 -0.000686 -0.000672 -0.000061 + 1 C -2.404783 -1.291236 0.251371 -0.004131 -0.003784 -0.005707 + 2 C 0.075873 0.124256 0.053816 0.033954 -0.047013 -0.036952 + 3 H -2.793421 -2.314590 -1.477483 0.001004 0.005845 0.009220 + 4 H -3.964818 -0.012871 0.597471 0.004721 -0.005725 -0.000324 + 5 H -2.352882 -2.663371 1.775413 -0.000909 0.005456 -0.006051 + 6 C 2.363205 -1.367164 0.065788 -0.000488 0.002248 0.078015 + 7 H 2.497909 -2.742446 1.587025 0.003742 0.017109 0.015372 + 8 H 4.098233 -0.261280 -0.056512 0.001327 -0.003077 -0.003202 + 9 H 1.678361 -1.609561 -2.230825 -0.047483 0.042904 -0.046775 + 10 C 0.173000 2.619995 -0.262262 -0.000744 -0.009747 -0.014543 + 11 H -1.435108 3.815498 0.063210 0.009698 -0.003541 0.011008 + 12 H 1.979633 3.582782 -0.398091 -0.000691 -0.000673 -0.000062 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.31252969080384 + neb: final energy -156.31253120430060 neb: running bead 4 NWChem DFT Module @@ -17847,6 +26348,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -17863,9 +26374,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -17894,7 +26405,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -17906,319 +26417,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - Time after variat. SCF: 110.7 - Time prior to 1st pass: 110.7 + Time after variat. SCF: 20.6 + Time prior to 1st pass: 20.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215997 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.958D+05 #integrals = 8.877D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151894 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2452842606 -2.78D+02 2.76D-04 1.42D-04 111.2 - d= 0,ls=0.0,diis 2 -156.2453104675 -2.62D-05 1.06D-04 9.71D-06 111.5 - d= 0,ls=0.0,diis 3 -156.2453087079 1.76D-06 8.15D-05 2.27D-05 111.8 - d= 0,ls=0.0,diis 4 -156.2453118061 -3.10D-06 1.21D-05 2.01D-07 112.1 - d= 0,ls=0.0,diis 5 -156.2453118383 -3.22D-08 2.77D-06 2.66D-08 112.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2453118416 -3.30D-09 1.01D-06 1.61D-09 112.7 - d= 0,ls=0.0,diis 7 -156.2453118418 -2.58D-10 3.35D-07 9.42D-11 113.0 + d= 0,ls=0.0,diis 1 -156.2452853756 -2.78D+02 2.76D-04 1.42D-04 20.7 + d= 0,ls=0.0,diis 2 -156.2453115936 -2.62D-05 1.04D-04 9.40D-06 20.7 + d= 0,ls=0.0,diis 3 -156.2453098789 1.71D-06 8.04D-05 2.21D-05 20.8 + d= 0,ls=0.0,diis 4 -156.2453128884 -3.01D-06 1.20D-05 1.99D-07 20.8 + d= 0,ls=0.0,diis 5 -156.2453129209 -3.25D-08 2.55D-06 2.19D-08 20.8 - Total DFT energy = -156.245311841846 - One electron energy = -448.722332204450 - Coulomb energy = 195.603559869986 - Exchange-Corr. energy = -24.577813503323 - Nuclear repulsion energy = 121.451273995941 + Total DFT energy = -156.245312920932 + One electron energy = -448.722973493635 + Coulomb energy = 195.603894855327 + Exchange-Corr. energy = -24.577818089256 + Nuclear repulsion energy = 121.451583806632 - Numeric. integr. density = 32.000020474816 + Numeric. integr. density = 32.000020479177 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013887D+01 + MO Center= 1.2D+00, -7.1D-01, 1.2D-01, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.979114 6 C s 10 -0.115300 2 C s + 26 0.109014 6 C s 30 -0.085483 6 C s + 15 0.025886 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013652D+01 + MO Center= 7.5D-02, 2.1D-02, 3.7D-02, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.979431 2 C s 25 0.115563 6 C s + 11 0.112162 2 C s 15 -0.100979 2 C s + 45 0.031829 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011324D+01 + MO Center= -1.3D+00, -7.1D-01, 1.4D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986155 1 C s 2 0.112772 1 C s + 6 -0.096043 1 C s + Vector 4 Occ=2.000000D+00 E=-1.007556D+01 MO Center= 1.1D-01, 1.3D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985499 10 C s + 40 0.985499 10 C s 41 0.107102 10 C s + 45 -0.081940 10 C s - Vector 5 Occ=2.000000D+00 E=-8.325365D-01 + Vector 5 Occ=2.000000D+00 E=-8.325387D-01 MO Center= 2.1D-01, -1.2D-01, -1.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.395733 2 C s 30 0.239561 6 C s - 6 0.184883 1 C s 10 -0.170486 2 C s - 11 0.167879 2 C s + 15 0.395731 2 C s 30 0.239560 6 C s + 6 0.184884 1 C s 10 -0.170486 2 C s + 11 0.167879 2 C s 45 0.136072 10 C s + 26 0.117670 6 C s 25 -0.116041 6 C s + 41 0.092620 10 C s 2 0.087651 1 C s - Vector 6 Occ=2.000000D+00 E=-7.022705D-01 + Vector 6 Occ=2.000000D+00 E=-7.022720D-01 MO Center= -5.8D-01, -6.0D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548757 1 C s 30 -0.317586 6 C s - 1 -0.181366 1 C s 2 0.171942 1 C s - 12 -0.162872 2 C px + 6 0.548759 1 C s 30 -0.317582 6 C s + 1 -0.181366 1 C s 2 0.171943 1 C s + 12 -0.162870 2 C px 25 0.109554 6 C s + 21 0.108898 4 H s 19 0.107016 3 H s + 26 -0.106886 6 C s 23 0.103642 5 H s - Vector 7 Occ=2.000000D+00 E=-6.678811D-01 + Vector 7 Occ=2.000000D+00 E=-6.678829D-01 MO Center= 3.0D-01, 4.6D-01, 3.8D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.416491 10 C s 30 -0.345719 6 C s - 13 0.210475 2 C py 41 0.176498 10 C s - 40 -0.170729 10 C s + 45 0.416484 10 C s 30 -0.345729 6 C s + 13 0.210477 2 C py 41 0.176498 10 C s + 40 -0.170729 10 C s 6 -0.136382 1 C s + 25 0.115339 6 C s 26 -0.114911 6 C s + 15 0.108013 2 C s 49 0.104082 11 H s - Vector 8 Occ=2.000000D+00 E=-5.301758D-01 + Vector 8 Occ=2.000000D+00 E=-5.301774D-01 MO Center= 4.9D-01, -5.3D-02, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.452918 2 C s 30 -0.290749 6 C s - 45 -0.261874 10 C s 27 -0.195191 6 C px - 6 -0.168661 1 C s + 15 0.452910 2 C s 30 -0.290751 6 C s + 45 -0.261866 10 C s 27 -0.195194 6 C px + 6 -0.168663 1 C s 43 -0.137990 10 C py + 3 0.133441 1 C px 34 -0.128900 7 H s + 36 -0.124481 8 H s 10 -0.110658 2 C s - Vector 9 Occ=2.000000D+00 E=-4.741269D-01 + Vector 9 Occ=2.000000D+00 E=-4.741280D-01 MO Center= 2.2D-01, -3.9D-01, 4.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.182387 6 C pz 28 0.171424 6 C py - 12 0.164339 2 C px 34 -0.158273 7 H s - 3 -0.151749 1 C px + 29 -0.182392 6 C pz 28 0.171407 6 C py + 12 0.164341 2 C px 34 -0.158268 7 H s + 3 -0.151746 1 C px 33 -0.139321 6 C pz + 42 0.139745 10 C px 16 0.134775 2 C px + 6 0.132701 1 C s 15 -0.126204 2 C s - Vector 10 Occ=2.000000D+00 E=-4.504012D-01 + Vector 10 Occ=2.000000D+00 E=-4.504022D-01 MO Center= 8.5D-02, 2.9D-01, 2.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.226666 10 C py 13 -0.205494 2 C py - 27 -0.202144 6 C px 45 0.200392 10 C s - 4 -0.188235 1 C py 17 -0.155636 2 C py + 43 0.226674 10 C py 13 -0.205499 2 C py + 27 -0.202144 6 C px 45 0.200403 10 C s + 4 -0.188221 1 C py 17 -0.155642 2 C py + 51 0.137955 12 H s 8 -0.132819 1 C py + 36 -0.132421 8 H s 31 -0.129983 6 C px - Vector 11 Occ=2.000000D+00 E=-4.300275D-01 + Vector 11 Occ=2.000000D+00 E=-4.300296D-01 MO Center= -5.6D-01, -3.7D-01, 4.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285109 1 C pz 9 0.213892 1 C pz - 23 0.162456 5 H s + 5 0.285105 1 C pz 9 0.213889 1 C pz + 23 0.162460 5 H s 19 -0.141317 3 H s + 24 0.136993 5 H s 14 0.132589 2 C pz + 12 0.131725 2 C px 42 0.131761 10 C px + 20 -0.128309 3 H s 28 0.122263 6 C py - Vector 12 Occ=2.000000D+00 E=-3.874793D-01 - MO Center= -2.7D-01, -1.9D-02, -7.9D-02, r^2= 3.5D+00 + Vector 12 Occ=2.000000D+00 E=-3.874823D-01 + MO Center= -2.7D-01, -2.0D-02, -7.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.204379 10 C py 13 -0.180137 2 C py - 29 -0.177512 6 C pz 5 0.173704 1 C pz - 4 0.161892 1 C py 33 -0.161555 6 C pz - 19 -0.159009 3 H s 50 0.150613 11 H s + 43 0.204372 10 C py 13 -0.180126 2 C py + 29 -0.177515 6 C pz 5 0.173720 1 C pz + 4 0.161899 1 C py 33 -0.161559 6 C pz + 19 -0.159019 3 H s 50 0.150601 11 H s + 49 0.148833 11 H s 20 -0.146301 3 H s - Vector 13 Occ=2.000000D+00 E=-3.741848D-01 + Vector 13 Occ=2.000000D+00 E=-3.741835D-01 MO Center= -3.8D-01, -3.7D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.224527 1 C px 27 0.212344 6 C px - 21 -0.203086 4 H s 4 -0.199251 1 C py - 22 -0.191098 4 H s 7 0.180272 1 C px - 8 -0.163371 1 C py 36 0.154415 8 H s - 37 0.153193 8 H s + 3 0.224518 1 C px 27 0.212335 6 C px + 21 -0.203084 4 H s 4 -0.199258 1 C py + 22 -0.191095 4 H s 7 0.180265 1 C px + 8 -0.163377 1 C py 36 0.154411 8 H s + 37 0.153190 8 H s 23 0.146851 5 H s - Vector 14 Occ=2.000000D+00 E=-3.465569D-01 + Vector 14 Occ=2.000000D+00 E=-3.465592D-01 MO Center= 5.8D-02, 3.2D-01, -1.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.218881 10 C px 52 0.206838 12 H s - 3 0.200321 1 C px 12 -0.185262 2 C px - 51 0.182494 12 H s 4 0.175193 1 C py - 46 0.175439 10 C px 13 -0.159833 2 C py - 7 0.153079 1 C px + 42 0.218869 10 C px 52 0.206824 12 H s + 3 0.200326 1 C px 12 -0.185252 2 C px + 51 0.182484 12 H s 4 0.175183 1 C py + 46 0.175431 10 C px 13 -0.159838 2 C py + 7 0.153081 1 C px 8 0.137519 1 C py - Vector 15 Occ=2.000000D+00 E=-3.359117D-01 + Vector 15 Occ=2.000000D+00 E=-3.359093D-01 MO Center= 3.0D-01, -1.5D-01, -1.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.254709 6 C py 39 -0.209479 9 H s - 32 0.195948 6 C py 14 0.185216 2 C pz - 18 0.161383 2 C pz 5 -0.151948 1 C pz + 28 0.254710 6 C py 39 -0.209468 9 H s + 32 0.195954 6 C py 14 0.185212 2 C pz + 18 0.161380 2 C pz 5 -0.151932 1 C pz + 12 0.146997 2 C px 35 -0.140965 7 H s + 9 -0.126335 1 C pz 50 0.124104 11 H s - Vector 16 Occ=2.000000D+00 E=-1.875730D-01 + Vector 16 Occ=2.000000D+00 E=-1.875749D-01 MO Center= 3.7D-01, 4.6D-01, -2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.410470 10 C pz 44 0.347376 10 C pz - 18 0.268170 2 C pz 39 0.256733 9 H s - 33 -0.245657 6 C pz 14 0.203980 2 C pz - 29 -0.179658 6 C pz 32 -0.160467 6 C py + 48 0.410462 10 C pz 44 0.347373 10 C pz + 18 0.268174 2 C pz 39 0.256719 9 H s + 33 -0.245660 6 C pz 14 0.203985 2 C pz + 29 -0.179662 6 C pz 32 -0.160477 6 C py + 28 -0.148263 6 C py 15 -0.121652 2 C s - Vector 17 Occ=0.000000D+00 E= 7.220498D-04 + Vector 17 Occ=0.000000D+00 E= 7.240359D-04 MO Center= 8.9D-01, -7.0D-01, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.002767 9 H s 30 -0.604352 6 C s - 33 0.505319 6 C pz 32 0.289626 6 C py - 29 0.275309 6 C pz 35 0.242031 7 H s - 38 0.232880 9 H s 20 0.187456 3 H s - 6 -0.185365 1 C s 28 0.151819 6 C py + 39 1.002739 9 H s 30 -0.604438 6 C s + 33 0.505308 6 C pz 32 0.289656 6 C py + 29 0.275301 6 C pz 35 0.242103 7 H s + 38 0.232876 9 H s 20 0.187417 3 H s + 6 -0.185361 1 C s 28 0.151832 6 C py - Vector 18 Occ=0.000000D+00 E= 4.137557D-02 - MO Center= 4.1D-02, 3.7D-01, -1.9D-01, r^2= 2.8D+00 + Vector 18 Occ=0.000000D+00 E= 4.137954D-02 + MO Center= 4.0D-02, 3.7D-01, -1.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.705385 2 C pz 48 -0.578081 10 C pz - 20 0.396879 3 H s 14 0.383975 2 C pz - 39 0.310820 9 H s 44 -0.287379 10 C pz - 30 0.283634 6 C s 45 0.256142 10 C s - 35 -0.245548 7 H s 50 -0.163518 11 H s + 18 0.705403 2 C pz 48 -0.578096 10 C pz + 20 0.396920 3 H s 14 0.383980 2 C pz + 39 0.311005 9 H s 44 -0.287377 10 C pz + 30 0.283553 6 C s 45 0.256079 10 C s + 35 -0.245523 7 H s 50 -0.163484 11 H s - Vector 19 Occ=0.000000D+00 E= 1.334884D-01 + Vector 19 Occ=0.000000D+00 E= 1.334891D-01 MO Center= 6.2D-02, -7.5D-02, 1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.399001 1 C s 37 -0.974070 8 H s - 22 -0.862708 4 H s 30 0.788021 6 C s - 24 -0.686878 5 H s 52 -0.642422 12 H s - 31 0.562171 6 C px 45 0.534112 10 C s - 20 -0.488210 3 H s 47 0.490178 10 C py + 6 1.398993 1 C s 37 -0.974126 8 H s + 22 -0.862703 4 H s 30 0.788036 6 C s + 24 -0.686881 5 H s 52 -0.642403 12 H s + 31 0.562196 6 C px 45 0.534068 10 C s + 20 -0.488194 3 H s 47 0.490156 10 C py - Vector 20 Occ=0.000000D+00 E= 1.639145D-01 + Vector 20 Occ=0.000000D+00 E= 1.639111D-01 MO Center= 4.8D-01, -8.0D-01, 4.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.196706 7 H s 24 0.889790 5 H s - 37 -0.851195 8 H s 8 0.722186 1 C py - 32 0.688761 6 C py 33 -0.690028 6 C pz - 52 -0.349147 12 H s 20 0.335146 3 H s - 22 -0.302148 4 H s 39 -0.287869 9 H s + 35 1.196757 7 H s 24 0.889872 5 H s + 37 -0.851104 8 H s 8 0.722204 1 C py + 32 0.688757 6 C py 33 -0.690091 6 C pz + 52 -0.349025 12 H s 20 0.335073 3 H s + 22 -0.302262 4 H s 39 -0.287916 9 H s - Vector 21 Occ=0.000000D+00 E= 1.731841D-01 + Vector 21 Occ=0.000000D+00 E= 1.731844D-01 MO Center= -8.4D-01, 2.6D-01, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.082219 4 H s 50 0.901050 11 H s - 24 -0.890337 5 H s 7 0.816686 1 C px - 52 -0.696160 12 H s 46 0.685538 10 C px - 8 -0.532944 1 C py 31 0.313369 6 C px - 37 -0.271183 8 H s 16 0.267991 2 C px + 22 1.082191 4 H s 50 0.901072 11 H s + 24 -0.890233 5 H s 7 0.816745 1 C px + 52 -0.696167 12 H s 46 0.685534 10 C px + 8 -0.532850 1 C py 31 0.313397 6 C px + 37 -0.271278 8 H s 16 0.268044 2 C px - Vector 22 Occ=0.000000D+00 E= 1.833107D-01 - MO Center= -9.4D-03, -9.0D-01, 2.0D-01, r^2= 5.7D+00 + Vector 22 Occ=0.000000D+00 E= 1.833073D-01 + MO Center= -9.3D-03, -9.0D-01, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.765667 1 C s 30 -1.300535 6 C s - 35 1.103987 7 H s 20 -0.993850 3 H s - 37 0.729094 8 H s 24 -0.716456 5 H s - 22 -0.594981 4 H s 33 -0.504067 6 C pz - 31 -0.338842 6 C px 16 0.308121 2 C px + 6 1.765604 1 C s 30 -1.300635 6 C s + 35 1.103993 7 H s 20 -0.993744 3 H s + 37 0.729208 8 H s 24 -0.716536 5 H s + 22 -0.595011 4 H s 33 -0.504088 6 C pz + 31 -0.338859 6 C px 16 0.308120 2 C px - Vector 23 Occ=0.000000D+00 E= 2.056899D-01 + Vector 23 Occ=0.000000D+00 E= 2.056921D-01 MO Center= 4.0D-01, 7.5D-01, -7.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.618981 10 C s 30 -1.321664 6 C s - 52 -1.093100 12 H s 50 -0.984689 11 H s - 37 0.738740 8 H s 20 0.708395 3 H s - 15 0.637141 2 C s 6 -0.632912 1 C s - 35 0.573802 7 H s 17 -0.545247 2 C py + 45 1.618690 10 C s 30 -1.321547 6 C s + 52 -1.092954 12 H s 50 -0.984567 11 H s + 37 0.738641 8 H s 20 0.708965 3 H s + 15 0.637471 2 C s 6 -0.633080 1 C s + 35 0.573649 7 H s 17 -0.545260 2 C py - Vector 24 Occ=0.000000D+00 E= 2.116041D-01 + Vector 24 Occ=0.000000D+00 E= 2.116071D-01 MO Center= -1.0D+00, -4.1D-01, -1.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.380907 3 H s 9 1.207419 1 C pz - 45 -1.077214 10 C s 24 -0.843471 5 H s - 22 -0.814857 4 H s 52 0.601591 12 H s - 15 0.579992 2 C s 50 0.511384 11 H s - 18 -0.399643 2 C pz 5 0.313367 1 C pz + 20 1.380735 3 H s 9 1.207284 1 C pz + 45 -1.077780 10 C s 24 -0.843403 5 H s + 22 -0.814787 4 H s 52 0.602004 12 H s + 15 0.579779 2 C s 50 0.511689 11 H s + 18 -0.399624 2 C pz 5 0.313333 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.461618D-01 + Vector 25 Occ=0.000000D+00 E= 2.461610D-01 MO Center= 3.6D-02, 2.7D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.936708 11 H s 37 0.903939 8 H s - 22 -0.898324 4 H s 35 -0.898550 7 H s - 8 0.869959 1 C py 52 -0.840070 12 H s - 32 -0.759746 6 C py 46 0.747935 10 C px - 24 0.673677 5 H s 6 0.601855 1 C s + 50 0.936746 11 H s 37 0.903905 8 H s + 22 -0.898368 4 H s 35 -0.898417 7 H s + 8 0.870007 1 C py 52 -0.840067 12 H s + 32 -0.759689 6 C py 46 0.747925 10 C px + 24 0.673603 5 H s 6 0.602022 1 C s - Vector 26 Occ=0.000000D+00 E= 2.650979D-01 + Vector 26 Occ=0.000000D+00 E= 2.651002D-01 MO Center= -3.9D-01, -1.7D-01, 1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.885493 2 C s 6 -1.153541 1 C s - 7 -1.156967 1 C px 31 0.931288 6 C px - 30 -0.899818 6 C s 45 -0.788915 10 C s - 50 0.767738 11 H s 17 -0.609619 2 C py - 46 0.558170 10 C px 8 -0.458175 1 C py + 15 2.885487 2 C s 6 -1.153468 1 C s + 7 -1.156942 1 C px 31 0.931321 6 C px + 30 -0.899881 6 C s 45 -0.788966 10 C s + 50 0.767835 11 H s 17 -0.609651 2 C py + 46 0.558184 10 C px 8 -0.458145 1 C py - Vector 27 Occ=0.000000D+00 E= 3.656453D-01 + Vector 27 Occ=0.000000D+00 E= 3.656458D-01 MO Center= 5.1D-01, -2.5D-02, 3.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.629903 2 C px 30 -1.878225 6 C s - 15 1.583679 2 C s 32 -1.332493 6 C py - 46 -1.327556 10 C px 31 1.309714 6 C px - 6 1.030231 1 C s 52 0.960984 12 H s - 50 -0.951106 11 H s 7 0.892679 1 C px + 16 2.629912 2 C px 30 -1.878172 6 C s + 15 1.583486 2 C s 32 -1.332424 6 C py + 46 -1.327645 10 C px 31 1.309698 6 C px + 6 1.030263 1 C s 52 0.961080 12 H s + 50 -0.951189 11 H s 7 0.892690 1 C px - Vector 28 Occ=0.000000D+00 E= 4.354753D-01 + Vector 28 Occ=0.000000D+00 E= 4.354827D-01 MO Center= 1.8D-01, 9.2D-01, -1.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.088082 2 C py 45 -2.699177 10 C s - 47 2.669053 10 C py 15 1.780824 2 C s - 31 -1.302097 6 C px 30 0.835441 6 C s - 37 0.803265 8 H s 7 0.715187 1 C px - 18 -0.601235 2 C pz 22 0.594574 4 H s + 17 3.088159 2 C py 45 -2.699322 10 C s + 47 2.669187 10 C py 15 1.781078 2 C s + 31 -1.302006 6 C px 30 0.835332 6 C s + 37 0.803234 8 H s 7 0.715227 1 C px + 18 -0.601178 2 C pz 22 0.594572 4 H s - Vector 29 Occ=0.000000D+00 E= 6.437654D-01 + Vector 29 Occ=0.000000D+00 E= 6.437660D-01 MO Center= -1.8D-01, -6.0D-01, 1.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.571206 6 C px 7 0.520176 1 C px - 27 0.498427 6 C px 8 -0.478590 1 C py - 3 -0.421404 1 C px 21 0.394141 4 H s - 4 0.322948 1 C py 43 -0.307344 10 C py - 23 -0.288106 5 H s 36 0.279024 8 H s + 31 -0.571201 6 C px 7 0.520103 1 C px + 27 0.498437 6 C px 8 -0.478619 1 C py + 3 -0.421389 1 C px 21 0.394133 4 H s + 4 0.322962 1 C py 43 -0.307338 10 C py + 23 -0.288116 5 H s 36 0.279029 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.775643D-01 + MO Center= -3.8D-01, -2.0D-01, -7.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.650951 1 C px 32 -0.622332 6 C py + 9 -0.534446 1 C pz 46 -0.503510 10 C px + 17 0.479310 2 C py 3 -0.465327 1 C px + 8 0.425948 1 C py 28 0.427396 6 C py + 39 0.364532 9 H s 4 -0.356596 1 C py + + Vector 31 Occ=0.000000D+00 E= 7.172919D-01 + MO Center= -4.6D-01, -2.5D-01, 2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.749601 1 C px 9 0.606682 1 C pz + 8 0.540627 1 C py 17 0.450228 2 C py + 3 -0.443540 1 C px 15 -0.430583 2 C s + 14 -0.381588 2 C pz 44 -0.376292 10 C pz + 19 0.367549 3 H s 4 -0.357786 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.401371D-01 + MO Center= 3.3D-01, -2.8D-01, 3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.676404 1 C pz 31 0.674436 6 C px + 32 -0.491035 6 C py 28 0.486655 6 C py + 17 -0.460808 2 C py 27 -0.425995 6 C px + 15 0.394275 2 C s 5 -0.370477 1 C pz + 43 -0.341611 10 C py 14 -0.327715 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.722995D-01 + MO Center= 6.9D-01, -3.1D-01, -3.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.096232 9 H s 33 0.684839 6 C pz + 38 -0.633620 9 H s 18 0.605151 2 C pz + 8 -0.572733 1 C py 46 0.481761 10 C px + 17 0.454621 2 C py 29 -0.443419 6 C pz + 14 -0.423677 2 C pz 9 -0.411061 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.916485D-01 + MO Center= 6.8D-01, 1.1D-01, -1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.978510 6 C pz 17 0.959167 2 C py + 48 -0.723606 10 C pz 29 0.626771 6 C pz + 18 0.557886 2 C pz 45 -0.526917 10 C s + 44 0.510234 10 C pz 31 -0.472475 6 C px + 15 -0.379428 2 C s 43 0.360089 10 C py + + Vector 35 Occ=0.000000D+00 E= 8.026413D-01 + MO Center= 1.2D-01, 4.9D-01, -5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.974700 2 C py 44 -0.767895 10 C pz + 45 -0.635314 10 C s 48 0.636102 10 C pz + 9 -0.541838 1 C pz 8 -0.514990 1 C py + 33 -0.371714 6 C pz 32 -0.334086 6 C py + 43 0.331426 10 C py 30 0.315927 6 C s + + Vector 36 Occ=0.000000D+00 E= 8.597919D-01 + MO Center= 1.2D-02, 1.5D-01, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.261832 2 C px 31 0.826792 6 C px + 12 -0.659874 2 C px 7 0.586406 1 C px + 17 -0.574100 2 C py 49 0.483757 11 H s + 8 0.449755 1 C py 30 -0.412843 6 C s + 47 -0.397236 10 C py 39 -0.373828 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.705180D-01 + MO Center= 6.1D-02, 8.0D-01, -3.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.845719 10 C py 16 0.806032 2 C px + 51 -0.596061 12 H s 7 0.558343 1 C px + 13 -0.519027 2 C py 17 0.503397 2 C py + 43 -0.498766 10 C py 8 0.438468 1 C py + 12 -0.409281 2 C px 49 -0.405616 11 H s + + Vector 38 Occ=0.000000D+00 E= 9.079315D-01 + MO Center= -1.9D-01, -4.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.154436 2 C py 9 1.124162 1 C pz + 18 -1.109115 2 C pz 16 -0.910631 2 C px + 45 -0.827582 10 C s 8 -0.820864 1 C py + 30 0.758043 6 C s 33 0.679937 6 C pz + 24 -0.675172 5 H s 35 -0.612885 7 H s + + Vector 39 Occ=0.000000D+00 E= 9.732797D-01 + MO Center= 4.6D-01, -8.7D-02, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.055569 2 C py 37 0.860601 8 H s + 45 -0.841606 10 C s 32 -0.814352 6 C py + 18 -0.700418 2 C pz 46 -0.703395 10 C px + 6 0.679074 1 C s 39 -0.640246 9 H s + 33 0.602321 6 C pz 8 -0.578505 1 C py + + Vector 40 Occ=0.000000D+00 E= 1.000430D+00 + MO Center= -2.1D-01, -4.3D-01, 6.7D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.340435 1 C py 16 1.054553 2 C px + 32 -1.004662 6 C py 22 -0.907321 4 H s + 30 -0.815802 6 C s 37 0.735514 8 H s + 20 0.711416 3 H s 35 -0.674737 7 H s + 7 -0.609617 1 C px 4 -0.595078 1 C py + + Vector 41 Occ=0.000000D+00 E= 1.037881D+00 + MO Center= 9.7D-02, -3.1D-01, 1.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.993364 10 C px 35 0.918352 7 H s + 16 -0.786134 2 C px 32 0.689555 6 C py + 50 0.688462 11 H s 17 -0.664363 2 C py + 20 0.654925 3 H s 6 -0.609600 1 C s + 34 -0.588846 7 H s 18 -0.581625 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.065179D+00 + MO Center= -3.7D-01, -9.4D-02, 4.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.282032 10 C px 24 1.019287 5 H s + 52 -0.966780 12 H s 50 0.909305 11 H s + 20 -0.770916 3 H s 35 -0.679520 7 H s + 42 -0.628163 10 C px 9 -0.620526 1 C pz + 37 0.608028 8 H s 32 -0.566075 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.085072D+00 + MO Center= -2.7D-01, -1.2D-02, -1.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.021604 10 C px 52 -1.005043 12 H s + 20 0.775067 3 H s 50 0.721233 11 H s + 24 -0.709560 5 H s 23 0.693370 5 H s + 37 0.601444 8 H s 42 -0.578406 10 C px + 19 -0.474904 3 H s 31 -0.455631 6 C px + + Vector 44 Occ=0.000000D+00 E= 1.094281D+00 + MO Center= -1.0D+00, -2.8D-01, 9.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.929341 4 H s 22 -0.838080 4 H s + 46 -0.629658 10 C px 20 0.480011 3 H s + 32 0.476499 6 C py 23 -0.444162 5 H s + 19 -0.407994 3 H s 30 0.349480 6 C s + 17 0.329101 2 C py 49 -0.329367 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.139236D+00 + MO Center= 1.0D+00, 1.2D-02, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.302141 2 C py 31 -1.241632 6 C px + 47 1.201938 10 C py 16 -1.046381 2 C px + 37 1.000775 8 H s 35 0.912755 7 H s + 50 -0.729251 11 H s 32 0.703639 6 C py + 36 -0.628032 8 H s 52 -0.617870 12 H s + + Vector 46 Occ=0.000000D+00 E= 1.143223D+00 + MO Center= -7.4D-01, -2.9D-01, 1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.028670 4 H s 7 0.917657 1 C px + 47 0.733906 10 C py 50 -0.652112 11 H s + 24 0.618263 5 H s 21 -0.603500 4 H s + 31 0.550220 6 C px 3 -0.534260 1 C px + 6 -0.485486 1 C s 34 0.473397 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.220388D+00 + MO Center= 5.4D-01, -1.5D-01, -2.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.398785 2 C py 45 -1.976490 10 C s + 47 1.200469 10 C py 32 -1.024126 6 C py + 30 1.002512 6 C s 6 0.959681 1 C s + 15 0.913993 2 C s 31 -0.810650 6 C px + 13 -0.736044 2 C py 16 0.646386 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.471071D+00 + MO Center= -1.1D-01, 3.2D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.709464 2 C px 45 -1.927734 10 C s + 30 -1.874870 6 C s 46 -1.508942 10 C px + 17 0.915495 2 C py 41 0.878383 10 C s + 52 0.774800 12 H s 11 0.704403 2 C s + 2 0.669172 1 C s 7 0.653200 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.509113D+00 + MO Center= 2.1D-03, 8.3D-01, -1.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.164709 2 C px 45 2.325201 10 C s + 46 -1.980845 10 C px 6 1.779148 1 C s + 30 -1.715084 6 C s 17 -1.162846 2 C py + 41 -1.090810 10 C s 50 -0.987086 11 H s + 31 0.598645 6 C px 12 -0.584321 2 C px + + Vector 50 Occ=0.000000D+00 E= 1.707771D+00 + MO Center= 9.1D-01, -3.0D-01, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.857986 6 C s 15 -2.057214 2 C s + 26 -1.727873 6 C s 6 1.304436 1 C s + 45 -1.049981 10 C s 17 0.925401 2 C py + 32 0.768856 6 C py 37 -0.663853 8 H s + 41 0.627719 10 C s 31 -0.595867 6 C px + + Vector 51 Occ=0.000000D+00 E= 1.852197D+00 + MO Center= -1.5D-01, 1.5D-01, -4.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -3.433362 10 C s 15 3.401496 2 C s + 6 2.957567 1 C s 30 -2.191182 6 C s + 16 2.152312 2 C px 17 1.366147 2 C py + 2 -1.208718 1 C s 11 -1.193766 2 C s + 47 1.156954 10 C py 41 1.039293 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.052373D+00 + MO Center= -4.6D-01, -3.9D-01, -5.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.224245 1 C s 15 -3.850620 2 C s + 45 1.530706 10 C s 2 -1.499436 1 C s + 11 1.408535 2 C s 16 1.251246 2 C px + 7 0.794661 1 C px 30 -0.672365 6 C s + 26 0.616800 6 C s 47 -0.600128 10 C py center of mass -------------- - x = 0.05892943 y = -0.05530109 z = 0.03055571 + x = 0.05892691 y = -0.05530069 z = 0.03054121 moments of inertia (a.u.) ------------------ - 188.378435659678 -11.342575368736 4.087019856424 - -11.342575368736 214.222683706798 26.123125902902 - 4.087019856424 26.123125902902 366.239600480376 + 188.377935309218 -11.343016655149 4.087569157088 + -11.343016655149 214.220743345702 26.121431141587 + 4.087569157088 26.121431141587 366.238243305840 Multipole analysis of the density --------------------------------- @@ -18227,19 +26992,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.014574 -0.735709 -0.735709 1.456844 - 1 0 1 0 -0.366470 1.095948 1.095948 -2.558366 - 1 0 0 1 0.093732 -0.334320 -0.334320 0.762373 + 1 1 0 0 -0.014649 -0.735714 -0.735714 1.456779 + 1 0 1 0 -0.366335 1.096010 1.096010 -2.558356 + 1 0 0 1 0.093674 -0.334164 -0.334164 0.762003 - 2 2 0 0 -18.915577 -73.305935 -73.305935 127.696293 - 2 1 1 0 0.373082 -3.932768 -3.932768 8.238619 - 2 1 0 1 0.227374 1.670652 1.670652 -3.113929 - 2 0 2 0 -20.626393 -64.896169 -64.896169 109.165944 - 2 0 1 1 -0.406177 7.699479 7.699479 -15.805134 - 2 0 0 2 -20.533912 -18.418660 -18.418660 16.303409 + 2 2 0 0 -18.915755 -73.305601 -73.305601 127.695446 + 2 1 1 0 0.373249 -3.932833 -3.932833 8.238915 + 2 1 0 1 0.227374 1.670753 1.670753 -3.114131 + 2 0 2 0 -20.626330 -64.896032 -64.896032 109.165734 + 2 0 1 1 -0.406239 7.699035 7.699035 -15.804309 + 2 0 0 2 -20.533701 -18.418440 -18.418440 16.303180 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -18260,28 +27086,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.379576 -1.336636 0.265377 -0.003356 -0.004187 -0.007649 - 2 C 0.111894 0.059292 0.068286 0.049144 -0.061696 -0.029025 - 3 H -2.815428 -2.276905 -1.488735 0.001945 0.007068 0.011542 - 4 H -3.913695 -0.059539 0.690781 0.005559 -0.007493 -0.001080 - 5 H -2.320747 -2.763930 1.727567 -0.001250 0.007285 -0.007643 - 6 C 2.372628 -1.359612 0.238341 -0.021112 0.008076 0.074483 - 7 H 2.474789 -2.789320 1.693360 0.003669 0.021502 0.014793 - 8 H 4.116317 -0.276823 0.113606 0.001778 -0.002775 -0.002605 - 9 H 1.404803 -1.125433 -2.375423 -0.049941 0.052352 -0.045884 - 10 C 0.203382 2.549280 -0.413313 0.001821 -0.015822 -0.020722 - 11 H -1.362589 3.769746 -0.016325 0.012665 -0.003356 0.013441 - 12 H 2.023423 3.489893 -0.534604 -0.000921 -0.000954 0.000347 + 1 C -2.379570 -1.336639 0.265361 -0.003354 -0.004190 -0.007653 + 2 C 0.111878 0.059306 0.068239 0.049135 -0.061681 -0.029033 + 3 H -2.815427 -2.276913 -1.488735 0.001947 0.007070 0.011545 + 4 H -3.913685 -0.059543 0.690779 0.005559 -0.007492 -0.001079 + 5 H -2.320739 -2.763924 1.727572 -0.001252 0.007284 -0.007641 + 6 C 2.372614 -1.359622 0.238299 -0.021111 0.008080 0.074473 + 7 H 2.474789 -2.789288 1.693414 0.003671 0.021495 0.014801 + 8 H 4.116312 -0.276826 0.113604 0.001779 -0.002775 -0.002603 + 9 H 1.404791 -1.125422 -2.375411 -0.049941 0.052353 -0.045881 + 10 C 0.203394 2.549281 -0.413282 0.001823 -0.015826 -0.020716 + 11 H -1.362570 3.769723 -0.016322 0.012670 -0.003362 0.013441 + 12 H 2.023416 3.489880 -0.534598 -0.000927 -0.000957 0.000347 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.24531184184588 + neb: final energy -156.24531292093212 neb: running bead 5 NWChem DFT Module @@ -18291,6 +27117,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -18307,9 +27143,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -18338,7 +27174,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -18350,317 +27186,574 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 113.7 - Time prior to 1st pass: 113.7 + Time after variat. SCF: 21.1 + Time prior to 1st pass: 21.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215997 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.963D+05 #integrals = 8.914D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151894 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1863072534 -2.78D+02 2.66D-04 1.43D-04 114.2 - d= 0,ls=0.0,diis 2 -156.1863276906 -2.04D-05 2.15D-04 2.20D-05 114.5 - d= 0,ls=0.0,diis 3 -156.1863180166 9.67D-06 1.93D-04 8.15D-05 114.9 - d= 0,ls=0.0,diis 4 -156.1863303670 -1.24D-05 3.09D-05 2.49D-06 115.2 - d= 0,ls=0.0,diis 5 -156.1863307617 -3.95D-07 7.68D-06 7.94D-08 115.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1863307759 -1.42D-08 1.63D-06 2.89D-09 115.8 - d= 0,ls=0.0,diis 7 -156.1863307764 -5.21D-10 1.20D-06 6.33D-10 116.1 + d= 0,ls=0.0,diis 1 -156.1863076167 -2.78D+02 2.67D-04 1.44D-04 21.1 + d= 0,ls=0.0,diis 2 -156.1863278441 -2.02D-05 2.23D-04 2.33D-05 21.2 + d= 0,ls=0.0,diis 3 -156.1863176403 1.02D-05 1.98D-04 8.60D-05 21.2 + d= 0,ls=0.0,diis 4 -156.1863307295 -1.31D-05 3.05D-05 2.41D-06 21.3 + d= 0,ls=0.0,diis 5 -156.1863311110 -3.81D-07 7.62D-06 7.90D-08 21.3 - Total DFT energy = -156.186330776417 - One electron energy = -448.930384597776 - Coulomb energy = 195.707239099523 - Exchange-Corr. energy = -24.568104403387 - Nuclear repulsion energy = 121.604919125222 + Total DFT energy = -156.186331111004 + One electron energy = -448.930280150703 + Coulomb energy = 195.706811540143 + Exchange-Corr. energy = -24.568084526447 + Nuclear repulsion energy = 121.605222026002 - Numeric. integr. density = 31.999994033367 + Numeric. integr. density = 31.999994028258 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.015794D+01 + MO Center= 8.0D-02, -5.7D-03, 4.0D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986515 2 C s 11 0.114712 2 C s + 15 -0.110262 2 C s 45 0.031576 10 C s + 30 0.028477 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011906D+01 + MO Center= -1.1D+00, -7.3D-01, 1.5D-01, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.951681 1 C s 25 -0.259295 6 C s + 2 0.109383 1 C s 6 -0.094794 1 C s + 26 -0.030052 6 C s 30 0.026559 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011824D+01 + MO Center= 1.1D+00, -7.2D-01, 2.1D-01, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.950964 6 C s 1 0.258948 1 C s + 26 0.103866 6 C s 30 -0.076146 6 C s + 2 0.027719 1 C s + Vector 4 Occ=2.000000D+00 E=-1.007243D+01 MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985577 10 C s + 40 0.985577 10 C s 41 0.107487 10 C s + 45 -0.081650 10 C s - Vector 5 Occ=2.000000D+00 E=-8.410698D-01 + Vector 5 Occ=2.000000D+00 E=-8.410757D-01 MO Center= 1.6D-01, -1.0D-01, -2.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.449947 2 C s 6 0.191038 1 C s - 30 0.178541 6 C s 10 -0.177146 2 C s - 11 0.170484 2 C s + 15 0.449957 2 C s 6 0.191041 1 C s + 30 0.178526 6 C s 10 -0.177147 2 C s + 11 0.170486 2 C s 45 0.123004 10 C s + 26 0.110056 6 C s 25 -0.104945 6 C s + 41 0.092173 10 C s 2 0.089969 1 C s - Vector 6 Occ=2.000000D+00 E=-7.061667D-01 + Vector 6 Occ=2.000000D+00 E=-7.061701D-01 MO Center= -6.8D-01, -5.6D-01, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558410 1 C s 30 -0.238776 6 C s - 1 -0.185146 1 C s 2 0.176061 1 C s - 12 -0.164595 2 C px + 6 0.558410 1 C s 30 -0.238756 6 C s + 1 -0.185146 1 C s 2 0.176062 1 C s + 12 -0.164596 2 C px 19 0.111457 3 H s + 21 0.110415 4 H s 23 0.107880 5 H s + 45 -0.099700 10 C s 25 0.091285 6 C s - Vector 7 Occ=2.000000D+00 E=-6.638412D-01 + Vector 7 Occ=2.000000D+00 E=-6.638437D-01 MO Center= 4.3D-01, 3.2D-01, 4.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.398327 10 C s 30 0.380102 6 C s - 13 -0.210994 2 C py 41 -0.163967 10 C s - 40 0.160929 10 C s + 45 -0.398315 10 C s 30 0.380112 6 C s + 13 -0.210999 2 C py 41 -0.163964 10 C s + 40 0.160925 10 C s 26 0.135968 6 C s + 25 -0.134539 6 C s 34 0.101055 7 H s + 49 -0.100891 11 H s 51 -0.084833 12 H s - Vector 8 Occ=2.000000D+00 E=-5.311589D-01 + Vector 8 Occ=2.000000D+00 E=-5.311608D-01 MO Center= 4.5D-01, 1.9D-03, 1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476413 2 C s 30 -0.312843 6 C s - 45 -0.294422 10 C s 27 -0.171556 6 C px - 6 -0.166978 1 C s + 15 0.476415 2 C s 30 -0.312846 6 C s + 45 -0.294422 10 C s 27 -0.171549 6 C px + 6 -0.166985 1 C s 3 0.136654 1 C px + 43 -0.134723 10 C py 34 -0.121503 7 H s + 36 -0.121656 8 H s 10 -0.106236 2 C s - Vector 9 Occ=2.000000D+00 E=-4.766498D-01 - MO Center= 3.1D-03, -3.2D-01, 2.2D-03, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.766531D-01 + MO Center= 3.0D-03, -3.2D-01, 2.2D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.173825 2 C px 3 0.164920 1 C px - 16 -0.159735 2 C px + 12 -0.173829 2 C px 3 0.164918 1 C px + 16 -0.159743 2 C px 28 -0.147837 6 C py + 29 0.147068 6 C pz 14 0.138289 2 C pz + 42 -0.137466 10 C px 6 -0.136344 1 C s + 19 -0.133541 3 H s 34 0.128713 7 H s - Vector 10 Occ=2.000000D+00 E=-4.501469D-01 + Vector 10 Occ=2.000000D+00 E=-4.501493D-01 MO Center= 2.0D-02, 7.8D-02, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.211047 1 C py 27 0.203230 6 C px - 45 -0.191265 10 C s 43 -0.189695 10 C py - 13 0.182824 2 C py + 4 0.211038 1 C py 27 0.203230 6 C px + 45 -0.191277 10 C s 43 -0.189698 10 C py + 13 0.182830 2 C py 8 0.147804 1 C py + 17 0.146100 2 C py 51 -0.136244 12 H s + 23 -0.132381 5 H s 36 0.124164 8 H s - Vector 11 Occ=2.000000D+00 E=-4.351621D-01 + Vector 11 Occ=2.000000D+00 E=-4.351656D-01 MO Center= -5.9D-01, -4.2D-01, 4.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285025 1 C pz 9 0.217341 1 C pz - 19 -0.157844 3 H s 28 0.152452 6 C py + 5 0.285021 1 C pz 9 0.217340 1 C pz + 19 -0.157838 3 H s 28 0.152447 6 C py + 20 -0.141075 3 H s 14 0.126037 2 C pz + 12 0.121939 2 C px 23 0.122053 5 H s + 21 0.103846 4 H s 18 0.102832 2 C pz - Vector 12 Occ=2.000000D+00 E=-3.791830D-01 + Vector 12 Occ=2.000000D+00 E=-3.791849D-01 MO Center= -6.8D-01, -2.1D-01, 1.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.250349 1 C py 13 -0.213319 2 C py - 43 0.210937 10 C py 8 0.203556 1 C py - 21 0.203368 4 H s 22 0.197725 4 H s - 27 -0.170799 6 C px 3 -0.152487 1 C px + 4 0.250361 1 C py 13 -0.213343 2 C py + 43 0.210959 10 C py 8 0.203566 1 C py + 21 0.203364 4 H s 22 0.197718 4 H s + 27 -0.170763 6 C px 3 -0.152455 1 C px + 23 -0.149056 5 H s 17 -0.146750 2 C py - Vector 13 Occ=2.000000D+00 E=-3.701042D-01 + Vector 13 Occ=2.000000D+00 E=-3.701053D-01 MO Center= 4.6D-01, -1.3D-01, 8.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.171515 6 C pz 36 -0.169219 8 H s - 42 0.166454 10 C px 27 -0.159253 6 C px - 37 -0.159118 8 H s 3 -0.153573 1 C px - 34 0.153479 7 H s 33 0.150447 6 C pz + 29 0.171509 6 C pz 36 -0.169228 8 H s + 42 0.166438 10 C px 27 -0.159290 6 C px + 37 -0.159130 8 H s 3 -0.153595 1 C px + 34 0.153465 7 H s 33 0.150444 6 C pz + 43 -0.141694 10 C py 28 -0.140854 6 C py - Vector 14 Occ=2.000000D+00 E=-3.514601D-01 + Vector 14 Occ=2.000000D+00 E=-3.514612D-01 MO Center= 1.4D-01, -3.3D-01, -1.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.245194 9 H s 28 0.232782 6 C py - 14 0.206572 2 C pz 5 -0.192139 1 C pz - 18 0.186809 2 C pz 32 0.177525 6 C py - 9 -0.164522 1 C pz 38 -0.154446 9 H s + 39 -0.245198 9 H s 28 0.232805 6 C py + 14 0.206587 2 C pz 5 -0.192136 1 C pz + 18 0.186823 2 C pz 32 0.177549 6 C py + 9 -0.164521 1 C pz 38 -0.154450 9 H s + 19 0.147280 3 H s 35 -0.139921 7 H s - Vector 15 Occ=2.000000D+00 E=-3.470481D-01 + Vector 15 Occ=2.000000D+00 E=-3.470521D-01 MO Center= 7.0D-02, 6.4D-01, -8.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.268455 10 C px 52 0.222371 12 H s - 46 0.215173 10 C px 51 0.203216 12 H s - 12 -0.198376 2 C px 3 0.190607 1 C px - 4 0.154608 1 C py + 42 0.268482 10 C px 52 0.222371 12 H s + 46 0.215194 10 C px 51 0.203226 12 H s + 12 -0.198396 2 C px 3 0.190604 1 C px + 4 0.154605 1 C py 7 0.149321 1 C px + 49 -0.149076 11 H s 6 0.140764 1 C s - Vector 16 Occ=2.000000D+00 E=-1.560039D-01 + Vector 16 Occ=2.000000D+00 E=-1.560044D-01 MO Center= 5.6D-01, 3.6D-01, -2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.458065 10 C pz 33 -0.367690 6 C pz - 44 0.349440 10 C pz 29 -0.239640 6 C pz - 32 -0.215087 6 C py 28 -0.188570 6 C py - 39 0.179131 9 H s 18 0.161977 2 C pz + 48 0.458063 10 C pz 33 -0.367695 6 C pz + 44 0.349439 10 C pz 29 -0.239641 6 C pz + 32 -0.215098 6 C py 28 -0.188578 6 C py + 39 0.179115 9 H s 18 0.161966 2 C pz + 30 0.107233 6 C s 14 0.099041 2 C pz - Vector 17 Occ=0.000000D+00 E=-5.265828D-02 + Vector 17 Occ=0.000000D+00 E=-5.265861D-02 MO Center= 7.2D-01, -4.0D-01, -7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.897511 9 H s 33 0.381412 6 C pz - 30 -0.341633 6 C s 38 0.272573 9 H s - 29 0.262762 6 C pz 18 0.195505 2 C pz - 32 0.194888 6 C py 45 -0.180769 10 C s - 15 -0.160625 2 C s 20 0.160469 3 H s + 39 0.897509 9 H s 33 0.381410 6 C pz + 30 -0.341652 6 C s 38 0.272573 9 H s + 29 0.262756 6 C pz 18 0.195494 2 C pz + 32 0.194893 6 C py 45 -0.180771 10 C s + 15 -0.160619 2 C s 20 0.160467 3 H s - Vector 18 Occ=0.000000D+00 E= 3.329965D-02 + Vector 18 Occ=0.000000D+00 E= 3.329751D-02 MO Center= 1.2D-01, 1.8D-01, -2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.742833 2 C pz 48 -0.483392 10 C pz - 20 0.414532 3 H s 14 0.388024 2 C pz - 39 0.383351 9 H s 30 0.304841 6 C s - 45 0.294089 10 C s 15 -0.273596 2 C s - 44 -0.241642 10 C pz 33 -0.229120 6 C pz + 18 0.742843 2 C pz 48 -0.483395 10 C pz + 20 0.414535 3 H s 14 0.388029 2 C pz + 39 0.383397 9 H s 30 0.304837 6 C s + 45 0.294061 10 C s 15 -0.273635 2 C s + 44 -0.241641 10 C pz 33 -0.229104 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.335837D-01 + Vector 19 Occ=0.000000D+00 E= 1.335849D-01 MO Center= -2.5D-01, -2.9D-01, 2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.558974 1 C s 24 -0.875854 5 H s - 22 -0.863899 4 H s 37 -0.789796 8 H s - 30 0.708154 6 C s 52 -0.615448 12 H s - 20 -0.563903 3 H s 45 0.510038 10 C s - 31 0.501659 6 C px 35 -0.468300 7 H s + 6 1.559022 1 C s 24 -0.875908 5 H s + 22 -0.863908 4 H s 37 -0.789770 8 H s + 30 0.708129 6 C s 52 -0.615419 12 H s + 20 -0.563917 3 H s 45 0.510012 10 C s + 31 0.501649 6 C px 35 -0.468297 7 H s - Vector 20 Occ=0.000000D+00 E= 1.651122D-01 + Vector 20 Occ=0.000000D+00 E= 1.651114D-01 MO Center= 2.0D-01, -7.5D-01, 4.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.032465 7 H s 24 0.960773 5 H s - 8 0.881243 1 C py 37 -0.862307 8 H s - 32 0.666004 6 C py 22 -0.633639 4 H s - 33 -0.522856 6 C pz 15 -0.333885 2 C s - 52 -0.329721 12 H s 31 0.274881 6 C px + 35 1.032384 7 H s 24 0.960929 5 H s + 8 0.881327 1 C py 37 -0.862240 8 H s + 32 0.665979 6 C py 22 -0.633885 4 H s + 33 -0.522834 6 C pz 15 -0.333803 2 C s + 52 -0.329595 12 H s 31 0.274818 6 C px - Vector 21 Occ=0.000000D+00 E= 1.716654D-01 + Vector 21 Occ=0.000000D+00 E= 1.716655D-01 MO Center= -6.8D-01, 2.8D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.069317 4 H s 7 0.890454 1 C px - 50 0.858843 11 H s 24 -0.745825 5 H s - 52 -0.747150 12 H s 46 0.681879 10 C px - 8 -0.418903 1 C py 37 -0.396993 8 H s - 15 -0.336498 2 C s 31 0.327862 6 C px + 22 1.069183 4 H s 7 0.890510 1 C px + 50 0.858865 11 H s 24 -0.745623 5 H s + 52 -0.747201 12 H s 46 0.681894 10 C px + 8 -0.418703 1 C py 37 -0.397188 8 H s + 15 -0.336636 2 C s 31 0.327923 6 C px - Vector 22 Occ=0.000000D+00 E= 1.850834D-01 + Vector 22 Occ=0.000000D+00 E= 1.850827D-01 MO Center= -9.4D-02, -7.2D-01, 3.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.800626 1 C s 30 -1.155950 6 C s - 20 -1.126655 3 H s 35 0.969013 7 H s - 37 0.702798 8 H s 24 -0.588034 5 H s - 15 -0.521395 2 C s 45 -0.469249 10 C s - 22 -0.466409 4 H s 50 0.462596 11 H s + 6 1.800597 1 C s 30 -1.155993 6 C s + 20 -1.126668 3 H s 35 0.969054 7 H s + 37 0.702831 8 H s 24 -0.587984 5 H s + 15 -0.521432 2 C s 45 -0.469210 10 C s + 22 -0.466387 4 H s 50 0.462529 11 H s - Vector 23 Occ=0.000000D+00 E= 2.067588D-01 + Vector 23 Occ=0.000000D+00 E= 2.067587D-01 MO Center= -3.6D-01, -7.3D-01, -3.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -1.385269 6 C s 20 1.292920 3 H s - 9 1.090164 1 C pz 15 0.818744 2 C s - 24 -0.699395 5 H s 35 0.702799 7 H s - 37 0.699784 8 H s 22 -0.641865 4 H s - 45 0.430269 10 C s 50 -0.355018 11 H s + 30 -1.385161 6 C s 20 1.293047 3 H s + 9 1.090276 1 C pz 15 0.818791 2 C s + 24 -0.699477 5 H s 35 0.702756 7 H s + 37 0.699687 8 H s 22 -0.641935 4 H s + 45 0.429966 10 C s 50 -0.354868 11 H s - Vector 24 Occ=0.000000D+00 E= 2.125082D-01 - MO Center= 4.7D-03, 9.4D-01, -3.4D-02, r^2= 5.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.125121D-01 + MO Center= 4.9D-03, 9.4D-01, -3.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.886901 10 C s 52 -1.143693 12 H s - 50 -1.058534 11 H s 30 -0.791347 6 C s - 9 -0.644515 1 C pz 20 -0.644027 3 H s - 22 0.574625 4 H s 24 0.510343 5 H s - 37 0.476469 8 H s 35 0.409822 7 H s + 45 1.887028 10 C s 52 -1.143787 12 H s + 50 -1.058614 11 H s 30 -0.791550 6 C s + 9 -0.644331 1 C pz 20 -0.643807 3 H s + 22 0.574523 4 H s 24 0.510235 5 H s + 37 0.476555 8 H s 35 0.409883 7 H s - Vector 25 Occ=0.000000D+00 E= 2.518642D-01 - MO Center= 3.0D-01, 9.3D-02, 2.8D-01, r^2= 6.0D+00 + Vector 25 Occ=0.000000D+00 E= 2.518653D-01 + MO Center= 3.0D-01, 9.2D-02, 2.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.061062 7 H s 37 -0.966436 8 H s - 15 0.904912 2 C s 8 -0.850215 1 C py - 50 -0.837435 11 H s 52 0.834173 12 H s - 22 0.772683 4 H s 32 0.776518 6 C py - 46 -0.701830 10 C px 24 -0.614899 5 H s + 35 1.061046 7 H s 37 -0.966469 8 H s + 15 0.905281 2 C s 8 -0.850276 1 C py + 50 -0.837312 11 H s 52 0.834127 12 H s + 22 0.772678 4 H s 32 0.776495 6 C py + 46 -0.701720 10 C px 24 -0.614808 5 H s - Vector 26 Occ=0.000000D+00 E= 2.623424D-01 - MO Center= -4.5D-01, 4.6D-02, 1.5D-01, r^2= 4.2D+00 + Vector 26 Occ=0.000000D+00 E= 2.623431D-01 + MO Center= -4.5D-01, 4.7D-02, 1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.733593 2 C s 6 -1.146108 1 C s - 7 -1.143663 1 C px 50 0.966218 11 H s - 30 -0.813683 6 C s 45 -0.783199 10 C s - 46 0.775354 10 C px 31 0.766532 6 C px - 16 -0.496808 2 C px 17 -0.482815 2 C py + 15 2.733495 2 C s 6 -1.145998 1 C s + 7 -1.143626 1 C px 50 0.966408 11 H s + 30 -0.813716 6 C s 45 -0.783229 10 C s + 46 0.775466 10 C px 31 0.766490 6 C px + 16 -0.496696 2 C px 17 -0.482801 2 C py - Vector 27 Occ=0.000000D+00 E= 3.725664D-01 + Vector 27 Occ=0.000000D+00 E= 3.725654D-01 MO Center= 5.7D-01, 1.7D-02, 5.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.558873 2 C px 15 2.165226 2 C s - 30 -1.852162 6 C s 32 -1.461668 6 C py - 45 -1.181683 10 C s 31 1.159067 6 C px - 46 -1.138727 10 C px 47 1.091097 10 C py - 6 0.954179 1 C s 7 0.919544 1 C px + 16 2.558903 2 C px 15 2.165105 2 C s + 30 -1.852149 6 C s 32 -1.461615 6 C py + 45 -1.181629 10 C s 31 1.159102 6 C px + 46 -1.138781 10 C px 47 1.091035 10 C py + 6 0.954209 1 C s 7 0.919547 1 C px - Vector 28 Occ=0.000000D+00 E= 4.280138D-01 + Vector 28 Occ=0.000000D+00 E= 4.280157D-01 MO Center= 3.3D-01, 6.1D-01, -1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.920501 2 C py 45 -2.304832 10 C s - 47 2.307479 10 C py 31 -1.672247 6 C px - 30 1.299548 6 C s 15 0.956686 2 C s - 16 -0.933230 2 C px 37 0.842619 8 H s - 18 -0.771401 2 C pz 52 -0.708251 12 H s + 17 2.920533 2 C py 45 -2.304889 10 C s + 47 2.307560 10 C py 31 -1.672167 6 C px + 30 1.299398 6 C s 15 0.956872 2 C s + 16 -0.933080 2 C px 37 0.842639 8 H s + 18 -0.771368 2 C pz 52 -0.708279 12 H s - Vector 29 Occ=0.000000D+00 E= 6.460378D-01 + Vector 29 Occ=0.000000D+00 E= 6.460367D-01 MO Center= -2.9D-01, -4.8D-01, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.515951 1 C py 7 0.476289 1 C px - 27 0.472715 6 C px 31 -0.462342 6 C px - 21 0.398793 4 H s 4 0.367607 1 C py - 3 -0.362946 1 C px 23 -0.341201 5 H s - 43 -0.331042 10 C py 47 0.246158 10 C py + 8 -0.515985 1 C py 7 0.476230 1 C px + 27 0.472711 6 C px 31 -0.462340 6 C px + 21 0.398786 4 H s 4 0.367625 1 C py + 3 -0.362923 1 C px 23 -0.341210 5 H s + 43 -0.331048 10 C py 47 0.246144 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.730522D-01 + MO Center= -4.3D-01, -2.7D-01, -7.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.707526 1 C px 9 -0.613844 1 C pz + 32 -0.612282 6 C py 46 -0.527205 10 C px + 3 -0.517164 1 C px 28 0.397420 6 C py + 39 0.384657 9 H s 42 0.362489 10 C px + 5 0.356316 1 C pz 8 0.356067 1 C py + + Vector 31 Occ=0.000000D+00 E= 7.114018D-01 + MO Center= -6.2D-01, -3.9D-01, 2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.739715 1 C px 9 0.673762 1 C pz + 8 0.635887 1 C py 3 -0.452177 1 C px + 15 -0.445646 2 C s 19 0.415750 3 H s + 14 -0.391884 2 C pz 4 -0.387476 1 C py + 5 -0.362133 1 C pz 44 -0.313708 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.458605D-01 + MO Center= 4.4D-01, -2.4D-01, -1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.917428 9 H s 31 0.664215 6 C px + 18 0.602856 2 C pz 14 -0.519645 2 C pz + 16 -0.514658 2 C px 38 -0.437703 9 H s + 27 -0.429249 6 C px 7 -0.423927 1 C px + 47 0.409467 10 C py 15 0.384935 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.694992D-01 + MO Center= 6.0D-01, -3.2D-01, 1.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.754896 1 C pz 33 -0.682535 6 C pz + 39 -0.672361 9 H s 29 0.620231 6 C pz + 28 0.435553 6 C py 38 0.425836 9 H s + 32 -0.410263 6 C py 18 -0.360781 2 C pz + 19 0.315761 3 H s 51 0.311433 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.942123D-01 + MO Center= 4.4D-01, 1.5D-01, -8.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.889244 2 C py 44 -0.588160 10 C pz + 33 -0.580010 6 C pz 9 -0.572074 1 C pz + 29 0.454443 6 C pz 8 -0.425405 1 C py + 45 -0.420024 10 C s 7 0.408319 1 C px + 48 0.381110 10 C pz 18 0.361060 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.023224D-01 + MO Center= 4.5D-01, 6.9D-01, -2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.993506 10 C pz 44 -0.787597 10 C pz + 18 -0.735727 2 C pz 33 0.727371 6 C pz + 17 -0.460163 2 C py 29 -0.420059 6 C pz + 15 0.382650 2 C s 14 0.348289 2 C pz + 47 0.297307 10 C py 31 0.288238 6 C px + + Vector 36 Occ=0.000000D+00 E= 8.558359D-01 + MO Center= 3.7D-01, 9.7D-02, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.140668 2 C px 31 0.832971 6 C px + 12 -0.628733 2 C px 17 -0.536539 2 C py + 47 -0.512471 10 C py 7 0.472512 1 C px + 49 0.456875 11 H s 36 -0.405575 8 H s + 33 0.388228 6 C pz 34 -0.383898 7 H s + + Vector 37 Occ=0.000000D+00 E= 8.670299D-01 + MO Center= -6.9D-02, 4.6D-01, 1.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.959871 10 C py 16 0.815561 2 C px + 17 0.707150 2 C py 7 0.681937 1 C px + 18 -0.568821 2 C pz 13 -0.508606 2 C py + 43 -0.509400 10 C py 51 -0.477991 12 H s + 8 0.437020 1 C py 12 -0.431813 2 C px + + Vector 38 Occ=0.000000D+00 E= 9.216351D-01 + MO Center= -1.9D-01, -3.5D-01, -8.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.246333 2 C px 17 -1.225627 2 C py + 8 1.084255 1 C py 30 -1.016504 6 C s + 45 0.950758 10 C s 9 -0.902551 1 C pz + 18 0.789318 2 C pz 24 0.751365 5 H s + 7 -0.693838 1 C px 46 -0.673747 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.542796D-01 + MO Center= -8.8D-02, -1.3D-01, -1.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.613212 2 C py 8 -1.145018 1 C py + 45 -1.053411 10 C s 22 0.715339 4 H s + 30 0.689099 6 C s 39 -0.628612 9 H s + 7 0.614364 1 C px 32 -0.548738 6 C py + 37 0.550669 8 H s 4 0.527238 1 C py + + Vector 40 Occ=0.000000D+00 E= 1.005361D+00 + MO Center= 3.2D-01, -2.3D-01, 4.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.122814 2 C px 32 -1.107206 6 C py + 37 1.012831 8 H s 35 -0.826425 7 H s + 8 0.776142 1 C py 9 0.766950 1 C pz + 46 -0.757098 10 C px 20 0.752891 3 H s + 6 0.722637 1 C s 52 0.670041 12 H s + + Vector 41 Occ=0.000000D+00 E= 1.051054D+00 + MO Center= -2.4D-01, -6.0D-01, -1.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.081083 3 H s 32 0.957352 6 C py + 35 0.927657 7 H s 16 -0.829445 2 C px + 9 0.718461 1 C pz 46 0.717129 10 C px + 19 -0.713468 3 H s 6 -0.665116 1 C s + 17 -0.563340 2 C py 37 -0.545376 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.067623D+00 + MO Center= -2.1D-01, 3.0D-01, 1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.586164 10 C px 50 1.152686 11 H s + 52 -1.041052 12 H s 24 0.991261 5 H s + 42 -0.727545 10 C px 35 -0.628404 7 H s + 16 -0.619263 2 C px 8 0.606633 1 C py + 37 0.606030 8 H s 23 -0.537513 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.088774D+00 + MO Center= -4.1D-01, -4.4D-01, 1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.864225 5 H s 46 0.857201 10 C px + 24 -0.795749 5 H s 52 -0.797309 12 H s + 32 -0.673969 6 C py 31 -0.598125 6 C px + 37 0.568220 8 H s 20 0.565234 3 H s + 50 0.542085 11 H s 42 -0.503671 10 C px + + Vector 44 Occ=0.000000D+00 E= 1.093293D+00 + MO Center= -1.2D+00, -1.1D-01, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.006395 4 H s 22 -0.993522 4 H s + 46 -0.732358 10 C px 17 0.668282 2 C py + 20 0.488362 3 H s 45 -0.440873 10 C s + 19 -0.363223 3 H s 18 0.317297 2 C pz + 38 0.303654 9 H s 51 0.302569 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.137278D+00 + MO Center= 1.2D+00, 3.7D-01, 2.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.244499 10 C py 17 1.035956 2 C py + 31 -0.956704 6 C px 37 0.958357 8 H s + 16 -0.945956 2 C px 32 0.925972 6 C py + 52 -0.809374 12 H s 36 -0.793777 8 H s + 35 0.768367 7 H s 50 -0.724274 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.152917D+00 + MO Center= -4.2D-01, -3.3D-01, 1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.133576 2 C px 7 0.909213 1 C px + 22 0.815832 4 H s 31 0.715733 6 C px + 24 0.678163 5 H s 47 0.631908 10 C py + 35 -0.565909 7 H s 9 -0.551291 1 C pz + 15 0.544934 2 C s 34 0.525019 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.223732D+00 + MO Center= 3.2D-01, -1.4D-01, 1.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.301522 2 C py 45 -1.875092 10 C s + 31 -1.264007 6 C px 30 1.245233 6 C s + 47 1.047755 10 C py 32 -0.913070 6 C py + 46 0.914889 10 C px 18 -0.797870 2 C pz + 13 -0.673580 2 C py 34 -0.645299 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.469314D+00 + MO Center= -3.6D-02, 2.1D-01, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.675229 2 C px 46 -1.880544 10 C px + 30 -1.814645 6 C s 6 1.531615 1 C s + 32 -1.018063 6 C py 17 0.985495 2 C py + 45 -0.897005 10 C s 7 0.696824 1 C px + 12 -0.692615 2 C px 8 0.679413 1 C py + + Vector 49 Occ=0.000000D+00 E= 1.499704D+00 + MO Center= 2.5D-01, 3.4D-01, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.129715 10 C s 6 1.569668 1 C s + 41 -1.211231 10 C s 26 -0.965855 6 C s + 30 0.937642 6 C s 16 0.891148 2 C px + 50 -0.701807 11 H s 2 -0.656886 1 C s + 18 -0.596124 2 C pz 46 -0.550170 10 C px + + Vector 50 Occ=0.000000D+00 E= 1.667503D+00 + MO Center= 8.5D-01, 7.6D-02, 1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.791953 6 C s 45 -2.688992 10 C s + 17 1.629556 2 C py 26 -1.550618 6 C s + 41 1.167732 10 C s 16 -1.112722 2 C px + 15 -0.784089 2 C s 31 -0.757960 6 C px + 47 0.583851 10 C py 18 -0.552087 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.885250D+00 + MO Center= -4.1D-01, -1.9D-01, 8.5D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.101244 1 C s 45 -2.894343 10 C s + 16 2.678192 2 C px 30 -2.558603 6 C s + 15 2.397305 2 C s 2 -1.558783 1 C s + 17 1.411425 2 C py 47 0.954351 10 C py + 41 0.834557 10 C s 32 -0.827934 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.081329D+00 + MO Center= -2.6D-01, -2.2D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.234612 2 C s 6 -3.283222 1 C s + 45 -2.029225 10 C s 11 -1.821020 2 C s + 30 -1.231560 6 C s 2 1.188178 1 C s + 47 0.733509 10 C py 7 -0.659578 1 C px + 38 -0.496983 9 H s 18 -0.477663 2 C pz center of mass -------------- - x = 0.07940258 y = -0.09014298 z = 0.03979989 + x = 0.07940102 y = -0.09014381 z = 0.03979127 moments of inertia (a.u.) ------------------ - 188.618421028159 -14.338389843732 -1.233855022941 - -14.338389843732 217.048835265664 35.791825934256 - -1.233855022941 35.791825934256 360.181085914855 + 188.617466670057 -14.338840235661 -1.233497022773 + -14.338840235661 217.047542828073 35.790686689529 + -1.233497022773 35.790686689529 360.179840174985 Multipole analysis of the density --------------------------------- @@ -18669,19 +27762,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.184473 -1.081703 -1.081703 1.978932 - 1 0 1 0 -0.398562 1.524156 1.524156 -3.446874 - 1 0 0 1 -0.009173 -0.503641 -0.503641 0.998110 + 1 1 0 0 -0.184513 -1.081703 -1.081703 1.978892 + 1 0 1 0 -0.398470 1.524212 1.524212 -3.446895 + 1 0 0 1 -0.009190 -0.503540 -0.503540 0.997890 - 2 2 0 0 -19.357977 -72.862336 -72.862336 126.366695 - 2 1 1 0 0.766354 -4.749382 -4.749382 10.265118 - 2 1 0 1 -0.113344 -0.125945 -0.125945 0.138547 - 2 0 2 0 -21.194547 -63.881476 -63.881476 106.568406 - 2 0 1 1 -0.022398 10.903806 10.903806 -21.830010 - 2 0 0 2 -20.115668 -19.685810 -19.685810 19.255951 + 2 2 0 0 -19.357910 -72.862008 -72.862008 126.366106 + 2 1 1 0 0.766482 -4.749462 -4.749462 10.265405 + 2 1 0 1 -0.113346 -0.125868 -0.125868 0.138389 + 2 0 2 0 -21.194347 -63.881140 -63.881140 106.567934 + 2 0 1 1 -0.022443 10.903476 10.903476 -21.829396 + 2 0 0 2 -20.115555 -19.685639 -19.685639 19.255724 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -18702,28 +27856,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.355040 -1.381735 0.278877 0.000337 -0.003087 -0.008981 - 2 C 0.150661 -0.010538 0.076251 0.044127 -0.039008 0.017279 - 3 H -2.837284 -2.239576 -1.499392 0.002941 0.006714 0.011271 - 4 H -3.863035 -0.105667 0.782763 0.005860 -0.008530 -0.002063 - 5 H -2.288994 -2.862776 1.680176 -0.002177 0.007831 -0.008073 - 6 C 2.383776 -1.354186 0.415584 -0.051927 0.030676 0.033197 - 7 H 2.452382 -2.834865 1.800179 0.002421 0.020352 0.008534 - 8 H 4.134491 -0.292356 0.281205 0.001101 -0.001760 -0.001812 - 9 H 1.129094 -0.641944 -2.518661 -0.021422 0.027784 -0.050325 - 10 C 0.233348 2.481082 -0.564874 0.005072 -0.037305 -0.012588 - 11 H -1.290714 3.724335 -0.094203 0.014454 -0.003087 0.013613 - 12 H 2.066516 3.398239 -0.668986 -0.000788 -0.000580 -0.000051 + 1 C -2.355037 -1.381737 0.278867 0.000340 -0.003087 -0.008983 + 2 C 0.150645 -0.010537 0.076221 0.044112 -0.038993 0.017274 + 3 H -2.837278 -2.239577 -1.499395 0.002942 0.006715 0.011272 + 4 H -3.863025 -0.105666 0.782762 0.005860 -0.008530 -0.002062 + 5 H -2.288986 -2.862770 1.680178 -0.002178 0.007831 -0.008073 + 6 C 2.383771 -1.354188 0.415561 -0.051921 0.030677 0.033192 + 7 H 2.452374 -2.834833 1.800207 0.002422 0.020350 0.008535 + 8 H 4.134480 -0.292353 0.281203 0.001100 -0.001761 -0.001811 + 9 H 1.129086 -0.641940 -2.518657 -0.021419 0.027781 -0.050324 + 10 C 0.233359 2.481081 -0.564854 0.005075 -0.037310 -0.012582 + 11 H -1.290695 3.724312 -0.094191 0.014459 -0.003091 0.013613 + 12 H 2.066510 3.398222 -0.668981 -0.000792 -0.000582 -0.000052 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.18633077641732 + neb: final energy -156.18633111100391 neb: running bead 6 NWChem DFT Module @@ -18733,6 +27887,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -18749,9 +27913,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -18780,7 +27944,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -18792,316 +27956,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 116.8 - Time prior to 1st pass: 116.8 + Time after variat. SCF: 21.6 + Time prior to 1st pass: 21.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215997 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.963D+05 #integrals = 8.932D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151894 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1860543544 -2.78D+02 2.66D-04 1.43D-04 117.8 - d= 0,ls=0.0,diis 2 -156.1860745731 -2.02D-05 2.22D-04 2.29D-05 118.1 - d= 0,ls=0.0,diis 3 -156.1860644468 1.01D-05 1.97D-04 8.51D-05 118.3 - d= 0,ls=0.0,diis 4 -156.1860773901 -1.29D-05 3.08D-05 2.48D-06 118.7 - d= 0,ls=0.0,diis 5 -156.1860777827 -3.93D-07 7.65D-06 7.95D-08 118.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1860777970 -1.43D-08 1.63D-06 2.77D-09 119.2 - d= 0,ls=0.0,diis 7 -156.1860777975 -5.06D-10 1.20D-06 6.22D-10 119.6 + d= 0,ls=0.0,diis 1 -156.1860524868 -2.78D+02 2.66D-04 1.43D-04 21.6 + d= 0,ls=0.0,diis 2 -156.1860726714 -2.02D-05 2.23D-04 2.32D-05 21.6 + d= 0,ls=0.0,diis 3 -156.1860624281 1.02D-05 1.98D-04 8.61D-05 21.7 + d= 0,ls=0.0,diis 4 -156.1860755288 -1.31D-05 3.06D-05 2.44D-06 21.7 + d= 0,ls=0.0,diis 5 -156.1860759153 -3.86D-07 7.63D-06 7.95D-08 21.8 - Total DFT energy = -156.186077797472 - One electron energy = -448.927916990242 - Coulomb energy = 195.705868575495 - Exchange-Corr. energy = -24.567998409337 - Nuclear repulsion energy = 121.603969026613 + Total DFT energy = -156.186075915284 + One electron energy = -448.927704603778 + Coulomb energy = 195.705383661281 + Exchange-Corr. energy = -24.567976993763 + Nuclear repulsion energy = 121.604222020976 - Numeric. integr. density = 31.999992670036 + Numeric. integr. density = 31.999992669623 - Total iterative time = 2.8s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.015816D+01 + MO Center= 1.0D-01, -4.6D-02, 5.2D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986518 2 C s 11 0.114716 2 C s + 15 -0.110285 2 C s 30 0.031581 6 C s + 45 0.028502 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011911D+01 + MO Center= -1.2D+00, -6.9D-01, 1.4D-01, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.969371 1 C s 40 -0.182254 10 C s + 2 0.111252 1 C s 6 -0.095920 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011796D+01 + MO Center= 9.4D-02, 1.2D+00, -3.6D-01, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.968684 10 C s 1 0.181852 1 C s + 41 0.105932 10 C s 45 -0.078012 10 C s + Vector 4 Occ=2.000000D+00 E=-1.007250D+01 MO Center= 1.3D+00, -7.1D-01, 3.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985578 6 C s + 25 0.985578 6 C s 26 0.107491 6 C s + 30 -0.081657 6 C s - Vector 5 Occ=2.000000D+00 E=-8.411195D-01 + Vector 5 Occ=2.000000D+00 E=-8.411256D-01 MO Center= 8.4D-02, 3.1D-02, -6.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.450278 2 C s 6 0.191192 1 C s - 10 -0.177194 2 C s 45 0.177876 10 C s - 11 0.170531 2 C s + 15 0.450288 2 C s 6 0.191195 1 C s + 10 -0.177196 2 C s 45 0.177864 10 C s + 11 0.170533 2 C s 30 0.123142 6 C s + 41 0.109926 10 C s 40 -0.104789 10 C s + 26 0.092223 6 C s 2 0.090007 1 C s - Vector 6 Occ=2.000000D+00 E=-7.061841D-01 + Vector 6 Occ=2.000000D+00 E=-7.061881D-01 MO Center= -7.7D-01, -3.9D-01, 6.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558541 1 C s 45 -0.237646 10 C s + 6 0.558539 1 C s 45 -0.237637 10 C s 1 -0.185188 1 C s 2 0.176106 1 C s + 12 -0.135359 2 C px 19 0.111490 3 H s + 23 0.110390 5 H s 21 0.107985 4 H s + 13 -0.103218 2 C py 30 -0.100640 6 C s - Vector 7 Occ=2.000000D+00 E=-6.638399D-01 + Vector 7 Occ=2.000000D+00 E=-6.638414D-01 MO Center= 5.6D-01, 1.0D-01, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.398175 6 C s 45 -0.380523 10 C s - 13 -0.176981 2 C py 26 0.163809 6 C s - 25 -0.160789 6 C s + 30 0.398165 6 C s 45 -0.380524 10 C s + 13 -0.176987 2 C py 26 0.163807 6 C s + 25 -0.160787 6 C s 12 0.136972 2 C px + 41 -0.136234 10 C s 40 0.134802 10 C s + 34 0.100949 7 H s 49 -0.101041 11 H s - Vector 8 Occ=2.000000D+00 E=-5.311127D-01 + Vector 8 Occ=2.000000D+00 E=-5.311147D-01 MO Center= 3.0D-01, 2.7D-01, 1.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476774 2 C s 45 -0.313168 10 C s - 30 -0.294511 6 C s 43 -0.199323 10 C py - 6 -0.167019 1 C s + 15 0.476776 2 C s 45 -0.313168 10 C s + 30 -0.294513 6 C s 43 -0.199318 10 C py + 6 -0.167026 1 C s 3 0.124162 1 C px + 49 -0.121151 11 H s 51 -0.121736 12 H s + 27 -0.110792 6 C px 10 -0.106267 2 C s - Vector 9 Occ=2.000000D+00 E=-4.766350D-01 - MO Center= -1.8D-01, 3.0D-03, -9.5D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.766388D-01 + MO Center= -1.8D-01, 2.9D-03, -9.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.185481 10 C px 12 0.166033 2 C px - 16 0.163653 2 C px 3 -0.162705 1 C px + 42 0.185472 10 C px 12 0.166032 2 C px + 16 0.163656 2 C px 3 -0.162708 1 C px + 14 -0.142800 2 C pz 6 0.136280 1 C s + 19 0.133740 3 H s 49 -0.128276 11 H s + 4 -0.125272 1 C py 46 0.118325 10 C px - Vector 10 Occ=2.000000D+00 E=-4.501582D-01 + Vector 10 Occ=2.000000D+00 E=-4.501605D-01 MO Center= 1.3D-01, -1.1D-01, 1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.212487 6 C px 13 0.199671 2 C py - 30 0.191225 6 C s 4 0.188997 1 C py - 43 -0.164756 10 C py 17 0.152113 2 C py + 27 0.212481 6 C px 13 0.199679 2 C py + 30 0.191234 6 C s 4 0.189001 1 C py + 43 -0.164759 10 C py 17 0.152123 2 C py + 3 -0.136294 1 C px 8 0.135723 1 C py + 36 0.136023 8 H s 21 0.131523 4 H s - Vector 11 Occ=2.000000D+00 E=-4.352226D-01 + Vector 11 Occ=2.000000D+00 E=-4.352264D-01 MO Center= -6.0D-01, -4.0D-01, 3.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.279192 1 C pz 9 0.214041 1 C pz - 19 -0.157654 3 H s + 5 0.279192 1 C pz 9 0.214042 1 C pz + 19 -0.157650 3 H s 20 -0.140942 3 H s + 28 0.135566 6 C py 21 0.123561 4 H s + 14 0.121310 2 C pz 12 0.113563 2 C px + 13 0.111573 2 C py 23 0.102286 5 H s - Vector 12 Occ=2.000000D+00 E=-3.791939D-01 + Vector 12 Occ=2.000000D+00 E=-3.791955D-01 MO Center= -5.1D-01, -5.1D-01, 2.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.232786 1 C py 23 -0.204066 5 H s - 24 -0.198328 5 H s 8 0.193518 1 C py - 13 -0.185325 2 C py 43 0.185053 10 C py - 27 -0.175116 6 C px + 4 0.232793 1 C py 23 -0.204069 5 H s + 24 -0.198327 5 H s 8 0.193525 1 C py + 13 -0.185326 2 C py 43 0.185047 10 C py + 27 -0.175119 6 C px 21 0.148577 4 H s + 22 0.146476 4 H s 5 -0.134819 1 C pz - Vector 13 Occ=2.000000D+00 E=-3.698974D-01 + Vector 13 Occ=2.000000D+00 E=-3.698990D-01 MO Center= 2.1D-01, 3.3D-01, -5.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.242716 10 C px 28 -0.202266 6 C py - 46 0.193222 10 C px 4 0.177158 1 C py - 51 0.169271 12 H s 12 -0.159018 2 C px - 52 0.159079 12 H s 49 -0.154643 11 H s + 42 0.242709 10 C px 28 -0.202252 6 C py + 46 0.193221 10 C px 4 0.177158 1 C py + 51 0.169273 12 H s 12 -0.159043 2 C px + 52 0.159082 12 H s 49 -0.154639 11 H s + 50 -0.137681 11 H s 8 0.136907 1 C py - Vector 14 Occ=2.000000D+00 E=-3.516946D-01 + Vector 14 Occ=2.000000D+00 E=-3.516974D-01 MO Center= -7.7D-02, 5.2D-02, -2.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.244712 9 H s 5 0.190529 1 C pz - 13 -0.168097 2 C py 9 0.161640 1 C pz - 29 -0.156454 6 C pz 38 0.154078 9 H s - 18 -0.151346 2 C pz + 39 0.244726 9 H s 5 0.190530 1 C pz + 13 -0.168073 2 C py 9 0.161644 1 C pz + 29 -0.156439 6 C pz 38 0.154090 9 H s + 18 -0.151357 2 C pz 14 -0.148893 2 C pz + 42 -0.149266 10 C px 19 -0.148178 3 H s - Vector 15 Occ=2.000000D+00 E=-3.470930D-01 + Vector 15 Occ=2.000000D+00 E=-3.470954D-01 MO Center= 6.4D-01, -3.7D-01, 2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.239439 1 C px 37 0.221905 8 H s - 27 0.211710 6 C px 12 -0.204730 2 C px - 36 0.202669 8 H s 7 0.189194 1 C px - 28 0.166735 6 C py 32 0.150758 6 C py + 3 0.239422 1 C px 37 0.221918 8 H s + 27 0.211717 6 C px 12 -0.204704 2 C px + 36 0.202690 8 H s 7 0.189178 1 C px + 28 0.166769 6 C py 32 0.150780 6 C py + 34 -0.148104 7 H s 16 -0.145966 2 C px - Vector 16 Occ=2.000000D+00 E=-1.558353D-01 + Vector 16 Occ=2.000000D+00 E=-1.558334D-01 MO Center= 7.3D-01, 7.2D-02, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.417079 10 C pz 33 0.394315 6 C pz - 44 -0.298962 10 C pz 29 0.288270 6 C pz - 32 0.244647 6 C py 28 0.208517 6 C py - 18 0.179811 2 C pz 39 0.177632 9 H s + 48 -0.417092 10 C pz 33 0.394315 6 C pz + 44 -0.298967 10 C pz 29 0.288267 6 C pz + 32 0.244653 6 C py 28 0.208525 6 C py + 18 0.179792 2 C pz 39 0.177601 9 H s + 14 0.136808 2 C pz 45 0.106874 10 C s - Vector 17 Occ=0.000000D+00 E=-5.288637D-02 + Vector 17 Occ=0.000000D+00 E=-5.288954D-02 MO Center= 3.4D-01, 2.8D-01, -9.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.897574 9 H s 48 0.406803 10 C pz - 45 -0.340258 10 C s 38 0.272803 9 H s - 44 0.267547 10 C pz 18 0.203091 2 C pz - 30 -0.180487 6 C s 15 -0.161061 2 C s - 20 0.160544 3 H s + 39 0.897572 9 H s 48 0.406797 10 C pz + 45 -0.340250 10 C s 38 0.272804 9 H s + 44 0.267541 10 C pz 18 0.203092 2 C pz + 30 -0.180490 6 C s 15 -0.161060 2 C s + 20 0.160545 3 H s 33 0.138717 6 C pz - Vector 18 Occ=0.000000D+00 E= 3.321821D-02 + Vector 18 Occ=0.000000D+00 E= 3.321515D-02 MO Center= 3.4D-01, -2.1D-01, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.742630 2 C pz 33 -0.429314 6 C pz - 20 0.413951 3 H s 14 0.381588 2 C pz - 39 0.382629 9 H s 45 0.306594 10 C s - 30 0.293367 6 C s 15 -0.273894 2 C s - 48 -0.262721 10 C pz 32 -0.253032 6 C py + 18 0.742641 2 C pz 33 -0.429307 6 C pz + 20 0.413952 3 H s 14 0.381594 2 C pz + 39 0.382661 9 H s 45 0.306585 10 C s + 30 0.293351 6 C s 15 -0.273931 2 C s + 48 -0.262727 10 C pz 32 -0.253023 6 C py - Vector 19 Occ=0.000000D+00 E= 1.335908D-01 + Vector 19 Occ=0.000000D+00 E= 1.335920D-01 MO Center= -3.6D-01, -9.1D-02, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.560334 1 C s 22 -0.872846 4 H s - 24 -0.868232 5 H s 52 -0.787951 12 H s - 45 0.706785 10 C s 37 -0.615062 8 H s - 20 -0.564856 3 H s 30 0.510203 6 C s - 47 0.506665 10 C py 50 -0.468809 11 H s + 6 1.560393 1 C s 22 -0.872909 4 H s + 24 -0.868244 5 H s 52 -0.787915 12 H s + 45 0.706767 10 C s 37 -0.615019 8 H s + 20 -0.564879 3 H s 30 0.510169 6 C s + 47 0.506661 10 C py 50 -0.468820 11 H s - Vector 20 Occ=0.000000D+00 E= 1.650931D-01 + Vector 20 Occ=0.000000D+00 E= 1.650930D-01 MO Center= -5.3D-01, 5.5D-01, 9.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.027749 11 H s 22 0.962312 4 H s - 52 -0.865026 12 H s 7 0.816716 1 C px - 46 0.810334 10 C px 24 -0.628397 5 H s - 8 -0.365811 1 C py 15 -0.332600 2 C s - 37 -0.332147 8 H s 31 0.289453 6 C px + 50 1.027657 11 H s 22 0.962490 4 H s + 52 -0.864960 12 H s 7 0.816699 1 C px + 46 0.810269 10 C px 24 -0.628692 5 H s + 8 -0.366065 1 C py 15 -0.332535 2 C s + 37 -0.332002 8 H s 31 0.289416 6 C px - Vector 21 Occ=0.000000D+00 E= 1.716924D-01 + Vector 21 Occ=0.000000D+00 E= 1.716927D-01 MO Center= -1.3D-01, -7.0D-01, 4.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.065021 5 H s 8 0.994160 1 C py - 35 0.863068 7 H s 22 -0.755995 4 H s - 37 -0.743582 8 H s 32 0.559907 6 C py - 33 -0.408396 6 C pz 52 -0.390993 12 H s - 15 -0.343685 2 C s 4 0.265729 1 C py + 24 1.064874 5 H s 8 0.994085 1 C py + 35 0.863072 7 H s 22 -0.755760 4 H s + 37 -0.743650 8 H s 32 0.559890 6 C py + 33 -0.408402 6 C pz 52 -0.391246 12 H s + 15 -0.343804 2 C s 4 0.265709 1 C py - Vector 22 Occ=0.000000D+00 E= 1.850509D-01 + Vector 22 Occ=0.000000D+00 E= 1.850505D-01 MO Center= -5.6D-01, 1.1D-01, -2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.799228 1 C s 45 -1.150963 10 C s - 20 -1.131643 3 H s 50 0.971524 11 H s - 52 0.699614 12 H s 22 -0.575208 4 H s - 47 -0.534662 10 C py 15 -0.521979 2 C s - 24 -0.475822 5 H s 30 -0.470082 6 C s + 6 1.799204 1 C s 45 -1.150972 10 C s + 20 -1.131692 3 H s 50 0.971542 11 H s + 52 0.699630 12 H s 22 -0.575143 4 H s + 47 -0.534687 10 C py 15 -0.522071 2 C s + 24 -0.475747 5 H s 30 -0.470060 6 C s - Vector 23 Occ=0.000000D+00 E= 2.068750D-01 + Vector 23 Occ=0.000000D+00 E= 2.068752D-01 MO Center= -7.3D-01, -1.5D-01, -2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.371454 10 C s 20 1.303257 3 H s - 9 1.125750 1 C pz 15 0.815241 2 C s - 22 -0.711414 4 H s 50 0.695485 11 H s - 52 0.694550 12 H s 24 -0.653386 5 H s - 18 -0.465880 2 C pz 30 0.393613 6 C s + 45 -1.371293 10 C s 20 1.303414 3 H s + 9 1.125923 1 C pz 15 0.815261 2 C s + 22 -0.711576 4 H s 50 0.695419 11 H s + 52 0.694426 12 H s 24 -0.653564 5 H s + 18 -0.465887 2 C pz 30 0.393030 6 C s - Vector 24 Occ=0.000000D+00 E= 2.124030D-01 - MO Center= 8.7D-01, -5.2D-01, 4.1D-01, r^2= 5.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.124065D-01 + MO Center= 8.7D-01, -5.1D-01, 4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.896470 6 C s 37 -1.150767 8 H s - 35 -1.065295 7 H s 45 -0.817517 10 C s - 20 -0.618209 3 H s 9 -0.609560 1 C pz - 24 0.561495 5 H s 22 0.497880 4 H s - 52 0.489097 12 H s 50 0.420876 11 H s + 30 1.896632 6 C s 37 -1.150890 8 H s + 35 -1.065417 7 H s 45 -0.817915 10 C s + 20 -0.617808 3 H s 9 -0.609212 1 C pz + 24 0.561304 5 H s 22 0.497665 4 H s + 52 0.489258 12 H s 50 0.421063 11 H s - Vector 25 Occ=0.000000D+00 E= 2.519654D-01 + Vector 25 Occ=0.000000D+00 E= 2.519679D-01 MO Center= 2.5D-01, 1.9D-01, 2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.058274 11 H s 46 0.998909 10 C px - 52 -0.967780 12 H s 15 0.887456 2 C s - 35 -0.849083 7 H s 37 0.833564 8 H s - 7 -0.769687 1 C px 24 0.771846 5 H s - 32 -0.689103 6 C py 22 -0.618868 4 H s + 50 1.058304 11 H s 46 0.998960 10 C px + 52 -0.967829 12 H s 15 0.887753 2 C s + 35 -0.848974 7 H s 37 0.833544 8 H s + 7 -0.769785 1 C px 24 0.771809 5 H s + 32 -0.689066 6 C py 22 -0.618802 4 H s Vector 26 Occ=0.000000D+00 E= 2.622270D-01 MO Center= -1.8D-01, -4.4D-01, 3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.739847 2 C s 6 -1.149407 1 C s - 35 0.961309 7 H s 7 -0.895363 1 C px - 8 -0.842895 1 C py 45 -0.816482 10 C s - 30 -0.786700 6 C s 16 -0.714805 2 C px - 31 0.713641 6 C px 47 0.688879 10 C py + 15 2.739770 2 C s 6 -1.149322 1 C s + 35 0.961457 7 H s 7 -0.895275 1 C px + 8 -0.842912 1 C py 45 -0.816503 10 C s + 30 -0.786734 6 C s 16 -0.714739 2 C px + 31 0.713658 6 C px 47 0.688902 10 C py - Vector 27 Occ=0.000000D+00 E= 3.725493D-01 + Vector 27 Occ=0.000000D+00 E= 3.725490D-01 MO Center= 3.9D-01, 3.4D-01, -4.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.166591 2 C s 16 1.961348 2 C px - 45 -1.852977 10 C s 47 1.766722 10 C py - 17 1.702034 2 C py 32 -1.433339 6 C py - 30 -1.181585 6 C s 7 1.087231 1 C px - 6 0.953452 1 C s 35 -0.844480 7 H s + 15 2.166536 2 C s 16 1.961356 2 C px + 45 -1.852966 10 C s 47 1.766730 10 C py + 17 1.702050 2 C py 32 -1.433329 6 C py + 30 -1.181577 6 C s 7 1.087253 1 C px + 6 0.953479 1 C s 35 -0.844486 7 H s - Vector 28 Occ=0.000000D+00 E= 4.279870D-01 + Vector 28 Occ=0.000000D+00 E= 4.279874D-01 MO Center= 7.7D-01, -1.7D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.303512 2 C py 30 2.302067 6 C s - 31 -2.276272 6 C px 16 -2.008721 2 C px - 47 1.383592 10 C py 45 -1.301230 10 C s - 15 -0.952471 2 C s 46 0.859349 10 C px - 52 -0.842774 12 H s 8 -0.834068 1 C py + 17 2.303474 2 C py 30 2.302001 6 C s + 31 -2.276256 6 C px 16 -2.008705 2 C px + 47 1.383589 10 C py 45 -1.301182 10 C s + 15 -0.952437 2 C s 46 0.859373 10 C px + 52 -0.842816 12 H s 8 -0.834079 1 C py - Vector 29 Occ=0.000000D+00 E= 6.460276D-01 + Vector 29 Occ=0.000000D+00 E= 6.460256D-01 MO Center= -5.0D-01, -1.0D-01, 7.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.628274 1 C py 4 -0.466779 1 C py - 46 -0.416806 10 C px 23 0.400091 5 H s - 43 0.359405 10 C py 27 -0.353570 6 C px - 21 -0.339499 4 H s 42 0.336700 10 C px - 47 -0.275615 10 C py 9 -0.273879 1 C pz + 8 0.628280 1 C py 4 -0.466783 1 C py + 46 -0.416812 10 C px 23 0.400087 5 H s + 43 0.359403 10 C py 27 -0.353569 6 C px + 21 -0.339498 4 H s 42 0.336699 10 C px + 47 -0.275617 10 C py 9 -0.273880 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.730420D-01 + MO Center= -3.6D-01, -3.9D-01, -4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.822692 1 C px 3 -0.609456 1 C px + 9 -0.552485 1 C pz 46 -0.551873 10 C px + 32 -0.527745 6 C py 16 0.419764 2 C px + 39 0.385159 9 H s 47 0.368122 10 C py + 28 0.344385 6 C py 42 0.313086 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.113488D-01 + MO Center= -6.4D-01, -3.6D-01, 2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.751335 1 C px 9 0.681806 1 C pz + 8 0.613480 1 C py 3 -0.470344 1 C px + 15 -0.445256 2 C s 19 0.416468 3 H s + 14 -0.393210 2 C pz 16 0.380931 2 C px + 5 -0.372814 1 C pz 44 -0.367175 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.458617D-01 + MO Center= 1.7D-01, 2.5D-01, -3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.918302 9 H s 47 0.739640 10 C py + 18 0.582471 2 C pz 7 -0.554044 1 C px + 16 -0.555239 2 C px 43 -0.490901 10 C py + 14 -0.481425 2 C pz 31 0.450948 6 C px + 38 -0.438370 9 H s 15 0.386045 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.694452D-01 + MO Center= 1.4D-01, 4.9D-01, -2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.777365 10 C pz 44 0.760821 10 C pz + 9 0.729067 1 C pz 39 -0.669600 9 H s + 38 0.424111 9 H s 18 -0.367923 2 C pz + 19 0.313836 3 H s 36 0.311467 8 H s + 8 0.282964 1 C py 5 -0.281019 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.943745D-01 + MO Center= 4.6D-01, 1.3D-01, -7.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.780029 1 C pz 16 -0.674726 2 C px + 18 -0.671286 2 C pz 48 0.582799 10 C pz + 28 0.525020 6 C py 32 -0.485563 6 C py + 44 -0.467477 10 C pz 30 0.415973 6 C s + 29 0.327223 6 C pz 51 0.325177 12 H s + + Vector 35 Occ=0.000000D+00 E= 8.023666D-01 + MO Center= 9.3D-01, -1.8D-01, -6.1D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.017780 6 C pz 18 -0.803199 2 C pz + 29 -0.791395 6 C pz 47 0.580901 10 C py + 48 0.523616 10 C pz 15 0.382732 2 C s + 14 0.373410 2 C pz 43 -0.332888 10 C py + 44 -0.309358 10 C pz 16 -0.262168 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.557871D-01 + MO Center= 3.1D-01, 2.2D-01, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.059520 2 C py 47 0.980415 10 C py + 18 -0.667575 2 C pz 13 -0.611047 2 C py + 7 0.494604 1 C px 34 0.457031 7 H s + 51 -0.404949 12 H s 43 -0.397090 10 C py + 49 -0.385193 11 H s 14 0.379756 2 C pz + + Vector 37 Occ=0.000000D+00 E= 8.669532D-01 + MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.152239 2 C px 31 0.796499 6 C px + 12 -0.723967 2 C px 7 0.691097 1 C px + 36 -0.477533 8 H s 27 -0.473414 6 C px + 8 0.425238 1 C py 33 0.422789 6 C pz + 18 -0.391335 2 C pz 32 -0.335177 6 C py + + Vector 38 Occ=0.000000D+00 E= 9.224281D-01 + MO Center= -3.0D-01, -1.7D-01, -1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.851732 2 C py 8 -1.405607 1 C py + 45 -1.021414 10 C s 30 0.959460 6 C s + 22 0.756431 4 H s 7 0.705497 1 C px + 50 0.587029 11 H s 4 0.582904 1 C py + 39 -0.524194 9 H s 24 -0.512024 5 H s + + Vector 39 Occ=0.000000D+00 E= 9.532213D-01 + MO Center= -3.3D-02, -2.2D-01, -1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.429463 2 C px 30 -1.048740 6 C s + 8 1.038565 1 C py 17 -0.839744 2 C py + 46 -0.784608 10 C px 24 0.710632 5 H s + 45 0.683484 10 C s 39 -0.628777 9 H s + 7 -0.614515 1 C px 52 0.547573 12 H s + + Vector 40 Occ=0.000000D+00 E= 1.005422D+00 + MO Center= 5.1D-02, 2.4D-01, -1.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.379194 10 C px 9 -1.051994 1 C pz + 52 -1.013157 12 H s 16 -0.863625 2 C px + 50 0.823881 11 H s 20 -0.755227 3 H s + 6 -0.723237 1 C s 42 -0.686105 10 C px + 18 0.677855 2 C pz 37 -0.671928 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.051032D+00 + MO Center= -5.1D-01, -1.1D-01, -2.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.098450 10 C px 20 1.079610 3 H s + 50 0.929042 11 H s 16 -0.803443 2 C px + 19 -0.711870 3 H s 32 0.686543 6 C py + 6 -0.666165 1 C s 9 0.648956 1 C pz + 17 -0.614394 2 C py 52 -0.544935 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.067825D+00 + MO Center= 1.8D-01, -3.6D-01, 3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.285703 6 C py 35 1.155590 7 H s + 37 -1.044358 8 H s 22 0.989576 4 H s + 31 0.785268 6 C px 46 -0.732020 10 C px + 8 -0.663541 1 C py 17 -0.653940 2 C py + 50 -0.629657 11 H s 52 0.608736 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.088744D+00 + MO Center= -5.5D-01, -2.0D-01, 1.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.895256 10 C px 21 0.858503 4 H s + 22 -0.791899 4 H s 37 -0.788170 8 H s + 20 0.575251 3 H s 31 0.560343 6 C px + 52 0.560473 12 H s 35 0.538076 7 H s + 33 -0.516742 6 C pz 32 0.496927 6 C py + + Vector 44 Occ=0.000000D+00 E= 1.093064D+00 + MO Center= -7.4D-01, -1.0D+00, 3.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.008096 5 H s 24 -0.991468 5 H s + 32 -0.650877 6 C py 18 0.533416 2 C pz + 16 0.480222 2 C px 20 0.481153 3 H s + 30 -0.435268 6 C s 31 -0.403195 6 C px + 19 -0.360471 3 H s 46 0.320660 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.137314D+00 + MO Center= 1.1D+00, 7.0D-01, -9.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.373086 2 C py 47 1.358184 10 C py + 52 -0.958215 12 H s 31 -0.890751 6 C px + 37 0.811150 8 H s 51 0.792333 12 H s + 50 -0.767832 11 H s 35 0.722970 7 H s + 32 0.716598 6 C py 36 -0.592295 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.152914D+00 + MO Center= -4.7D-01, -2.5D-01, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916696 2 C py 7 0.838126 1 C px + 16 0.833733 2 C px 24 0.818628 5 H s + 22 0.675816 4 H s 47 0.634865 10 C py + 9 -0.588727 1 C pz 50 -0.561166 11 H s + 15 0.546765 2 C s 35 -0.531454 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.223845D+00 + MO Center= 1.3D-01, 1.9D-01, -8.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.549969 2 C px 17 -2.133236 2 C py + 30 -1.873076 6 C s 46 -1.535748 10 C px + 31 1.422084 6 C px 45 1.246585 10 C s + 18 0.846668 2 C pz 49 -0.645879 11 H s + 34 0.635016 7 H s 51 0.528718 12 H s + + Vector 48 Occ=0.000000D+00 E= 1.469307D+00 + MO Center= 2.7D-01, -3.2D-01, -2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.928063 2 C px 17 2.311583 2 C py + 45 -1.810550 10 C s 6 1.530607 1 C s + 32 -1.508860 6 C py 46 -1.040745 10 C px + 30 -0.896347 6 C s 18 -0.886551 2 C pz + 31 -0.860713 6 C px 7 0.835291 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.499682D+00 + MO Center= 5.0D-01, -1.1D-01, 3.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.124219 6 C s 6 1.568421 1 C s + 26 -1.209672 6 C s 41 -0.969019 10 C s + 18 -0.955133 2 C pz 45 0.946002 10 C s + 35 -0.700458 7 H s 17 0.668345 2 C py + 2 -0.656507 1 C s 9 0.506321 1 C pz + + Vector 50 Occ=0.000000D+00 E= 1.667451D+00 + MO Center= 5.7D-01, 5.7D-01, -7.4D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.783413 10 C s 30 -2.701374 6 C s + 17 -1.809201 2 C py 41 -1.547832 10 C s + 26 1.171897 6 C s 16 0.829964 2 C px + 15 -0.772973 2 C s 47 -0.762161 10 C py + 31 0.622906 6 C px 48 0.541966 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.885474D+00 + MO Center= -3.1D-01, -3.7D-01, 6.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.106258 1 C s 30 -2.888689 6 C s + 16 2.682798 2 C px 45 -2.564671 10 C s + 15 2.393374 2 C s 2 -1.559723 1 C s + 17 1.411208 2 C py 32 -1.067253 6 C py + 26 0.832331 6 C s 11 -0.792304 2 C s + + Vector 52 Occ=0.000000D+00 E= 2.081289D+00 + MO Center= -2.1D-01, -2.9D-01, -9.3D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.240044 2 C s 6 -3.278569 1 C s + 30 -2.032888 6 C s 11 -1.822290 2 C s + 45 -1.239059 10 C s 2 1.186982 1 C s + 7 -0.667670 1 C px 32 -0.578511 6 C py + 31 0.494918 6 C px 38 -0.497351 9 H s center of mass -------------- - x = 0.09942435 y = -0.12571712 z = 0.05052842 + x = 0.09942483 y = -0.12571883 z = 0.05052282 moments of inertia (a.u.) ------------------ - 190.642780280264 -17.290838818087 -6.394444837391 - -17.290838818087 221.165577418495 45.331618020273 - -6.394444837391 45.331618020273 354.043769530645 + 190.641909899735 -17.291224119028 -6.394464378446 + -17.291224119028 221.164759807205 45.330935973727 + -6.394464378446 45.330935973727 354.042642416383 Multipole analysis of the density --------------------------------- @@ -19110,19 +28530,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.417878 -1.453694 -1.453694 2.489510 - 1 0 1 0 0.013168 2.183611 2.183611 -4.354055 - 1 0 0 1 -0.134754 -0.703227 -0.703227 1.271700 + 1 1 0 0 -0.417858 -1.453690 -1.453690 2.489522 + 1 0 1 0 0.013125 2.183612 2.183612 -4.354098 + 1 0 0 1 -0.134746 -0.703151 -0.703151 1.271557 - 2 2 0 0 -19.975476 -72.489928 -72.489928 125.004380 - 2 1 1 0 1.096654 -5.493958 -5.493958 12.084570 - 2 1 0 1 -0.561374 -1.953207 -1.953207 3.345041 - 2 0 2 0 -20.427043 -62.412625 -62.412625 104.398208 - 2 0 1 1 0.362372 14.114422 14.114422 -27.866473 - 2 0 0 2 -20.413029 -21.757059 -21.757059 23.101089 + 2 2 0 0 -19.975277 -72.489602 -72.489602 125.003927 + 2 1 1 0 1.096708 -5.494047 -5.494047 12.084801 + 2 1 0 1 -0.561330 -1.953188 -1.953188 3.345047 + 2 0 2 0 -20.427041 -62.412382 -62.412382 104.397722 + 2 0 1 1 0.362314 14.114177 14.114177 -27.866039 + 2 0 0 2 -20.412821 -21.756891 -21.756891 23.100960 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -19143,28 +28624,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.330111 -1.425992 0.292459 -0.000177 -0.002186 -0.009313 - 2 C 0.193431 -0.086561 0.099146 -0.010885 0.058956 -0.011846 - 3 H -2.858420 -2.202173 -1.510071 0.004305 0.004257 0.011995 - 4 H -3.813178 -0.151679 0.873663 0.007021 -0.008517 -0.003221 - 5 H -2.257829 -2.960404 1.632978 -0.003121 0.007404 -0.006792 - 6 C 2.386006 -1.343103 0.590548 -0.024237 0.014245 -0.027833 - 7 H 2.430053 -2.879083 1.904162 0.002243 0.018946 0.006808 - 8 H 4.152218 -0.307673 0.446733 -0.000918 -0.000431 -0.000154 - 9 H 0.857388 -0.157798 -2.665406 0.022490 -0.050117 -0.026991 - 10 C 0.265535 2.408843 -0.721597 -0.011638 -0.040657 0.054246 - 11 H -1.218700 3.678611 -0.172076 0.015243 -0.002789 0.015648 - 12 H 2.108809 3.307026 -0.801621 -0.000326 0.000888 -0.002549 + 1 C -2.330108 -1.425993 0.292452 -0.000175 -0.002183 -0.009314 + 2 C 0.193423 -0.086572 0.099121 -0.010886 0.058946 -0.011840 + 3 H -2.858417 -2.202171 -1.510075 0.004306 0.004258 0.011996 + 4 H -3.813169 -0.151678 0.873665 0.007022 -0.008518 -0.003221 + 5 H -2.257821 -2.960399 1.632976 -0.003122 0.007403 -0.006791 + 6 C 2.386006 -1.343099 0.590542 -0.024240 0.014251 -0.027830 + 7 H 2.430042 -2.879054 1.904173 0.002243 0.018948 0.006807 + 8 H 4.152203 -0.307669 0.446735 -0.000920 -0.000433 -0.000153 + 9 H 0.857380 -0.157801 -2.665407 0.022488 -0.050110 -0.026996 + 10 C 0.265543 2.408841 -0.721587 -0.011631 -0.040656 0.054243 + 11 H -1.218685 3.678597 -0.172052 0.015246 -0.002792 0.015646 + 12 H 2.108804 3.307010 -0.801622 -0.000332 0.000886 -0.002549 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.18607779747202 + neb: final energy -156.18607591528394 neb: running bead 7 NWChem DFT Module @@ -19174,6 +28655,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -19190,9 +28681,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -19221,7 +28712,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -19233,314 +28724,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 120.2 - Time prior to 1st pass: 120.2 + Time after variat. SCF: 22.0 + Time prior to 1st pass: 22.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215997 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.958D+05 #integrals = 8.928D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151894 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2449512525 -2.78D+02 2.76D-04 1.42D-04 120.9 - d= 0,ls=0.0,diis 2 -156.2449774685 -2.62D-05 1.02D-04 9.05D-06 121.2 - d= 0,ls=0.0,diis 3 -156.2449758136 1.65D-06 7.92D-05 2.13D-05 121.5 - d= 0,ls=0.0,diis 4 -156.2449787156 -2.90D-06 1.21D-05 2.02D-07 121.8 - d= 0,ls=0.0,diis 5 -156.2449787488 -3.33D-08 2.55D-06 2.17D-08 122.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2449787514 -2.62D-09 1.01D-06 1.69D-09 122.4 - d= 0,ls=0.0,diis 7 -156.2449787517 -2.69D-10 3.49D-07 9.71D-11 122.7 + d= 0,ls=0.0,diis 1 -156.2449486864 -2.78D+02 2.76D-04 1.42D-04 22.1 + d= 0,ls=0.0,diis 2 -156.2449748754 -2.62D-05 1.03D-04 9.21D-06 22.1 + d= 0,ls=0.0,diis 3 -156.2449731922 1.68D-06 7.98D-05 2.17D-05 22.2 + d= 0,ls=0.0,diis 4 -156.2449761426 -2.95D-06 1.20D-05 2.01D-07 22.2 + d= 0,ls=0.0,diis 5 -156.2449761756 -3.30D-08 2.53D-06 2.14D-08 22.2 - Total DFT energy = -156.244978751707 - One electron energy = -448.717926833979 - Coulomb energy = 195.601148401225 - Exchange-Corr. energy = -24.577522416671 - Nuclear repulsion energy = 121.449322097718 + Total DFT energy = -156.244976175637 + One electron energy = -448.718304104595 + Coulomb energy = 195.601347319403 + Exchange-Corr. energy = -24.577522896677 + Nuclear repulsion energy = 121.449503506231 - Numeric. integr. density = 32.000021932700 + Numeric. integr. density = 32.000021930784 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007550D+01 + Vector 1 Occ=2.000000D+00 E=-1.013896D+01 + MO Center= 1.6D-01, 1.2D+00, -4.6D-01, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.979103 10 C s 10 -0.115387 2 C s + 41 0.108998 10 C s 45 -0.085433 10 C s + 15 0.025896 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013660D+01 + MO Center= 1.2D-01, -6.2D-02, 6.2D-02, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.979423 2 C s 40 0.115650 10 C s + 11 0.112169 2 C s 15 -0.101015 2 C s + 30 0.031844 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011325D+01 + MO Center= -1.2D+00, -7.8D-01, 1.6D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986156 1 C s 2 0.112773 1 C s + 6 -0.096052 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.007549D+01 MO Center= 1.3D+00, -7.0D-01, 4.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985500 6 C s + 25 0.985500 6 C s 26 0.107105 6 C s + 30 -0.081953 6 C s - Vector 5 Occ=2.000000D+00 E=-8.325576D-01 + Vector 5 Occ=2.000000D+00 E=-8.325587D-01 MO Center= 9.7D-02, 8.2D-02, -7.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.395990 2 C s 45 0.239223 10 C s - 6 0.184976 1 C s 10 -0.170517 2 C s - 11 0.167892 2 C s + 15 0.395987 2 C s 45 0.239227 10 C s + 6 0.184978 1 C s 10 -0.170517 2 C s + 11 0.167891 2 C s 30 0.136006 6 C s + 41 0.117667 10 C s 40 -0.116004 10 C s + 26 0.092612 6 C s 2 0.087649 1 C s - Vector 6 Occ=2.000000D+00 E=-7.022544D-01 + Vector 6 Occ=2.000000D+00 E=-7.022563D-01 MO Center= -7.5D-01, -2.9D-01, 2.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548904 1 C s 45 -0.317038 10 C s - 1 -0.181436 1 C s 2 0.172018 1 C s + 6 0.548900 1 C s 45 -0.317048 10 C s + 1 -0.181434 1 C s 2 0.172017 1 C s + 13 -0.115310 2 C py 12 -0.111812 2 C px + 23 0.108907 5 H s 40 0.109382 10 C s + 19 0.107045 3 H s 41 -0.106727 10 C s - Vector 7 Occ=2.000000D+00 E=-6.678707D-01 + Vector 7 Occ=2.000000D+00 E=-6.678709D-01 MO Center= 6.0D-01, -8.1D-02, 1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416418 6 C s 45 -0.346208 10 C s + 30 0.416410 6 C s 45 -0.346205 10 C s 26 0.176446 6 C s 25 -0.170688 6 C s - 12 0.150621 2 C px + 12 0.150624 2 C px 13 -0.140406 2 C py + 6 -0.135568 1 C s 40 0.115518 10 C s + 41 -0.115103 10 C s 15 0.107861 2 C s - Vector 8 Occ=2.000000D+00 E=-5.301799D-01 + Vector 8 Occ=2.000000D+00 E=-5.301823D-01 MO Center= 2.8D-01, 3.3D-01, -8.0D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.453126 2 C s 45 -0.291008 10 C s - 30 -0.261984 6 C s 43 -0.227942 10 C py - 6 -0.168613 1 C s + 15 0.453117 2 C s 45 -0.291000 10 C s + 30 -0.261980 6 C s 43 -0.227950 10 C py + 6 -0.168616 1 C s 49 -0.128643 11 H s + 51 -0.124655 12 H s 3 0.118498 1 C px + 27 -0.111397 6 C px 10 -0.110673 2 C s - Vector 9 Occ=2.000000D+00 E=-4.740961D-01 + Vector 9 Occ=2.000000D+00 E=-4.740981D-01 MO Center= -1.3D-01, 2.2D-01, -1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.205827 10 C px 49 -0.158082 11 H s - 3 -0.155213 1 C px + 42 0.205836 10 C px 49 -0.158085 11 H s + 3 -0.155213 1 C px 12 0.144536 2 C px + 46 0.141857 10 C px 16 0.136327 2 C px + 6 0.132927 1 C s 14 -0.128277 2 C pz + 15 -0.125753 2 C s 19 0.118578 3 H s - Vector 10 Occ=2.000000D+00 E=-4.504142D-01 + Vector 10 Occ=2.000000D+00 E=-4.504149D-01 MO Center= 3.4D-01, -1.7D-01, 1.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.230815 6 C px 30 0.200365 6 C s - 13 0.167972 2 C py 4 0.166175 1 C py - 42 -0.154616 10 C px + 27 0.230817 6 C px 30 0.200373 6 C s + 13 0.167978 2 C py 4 0.166169 1 C py + 42 -0.154618 10 C px 43 -0.138844 10 C py + 36 0.137846 8 H s 51 -0.132460 12 H s + 12 -0.122478 2 C px 23 -0.121226 5 H s - Vector 11 Occ=2.000000D+00 E=-4.300450D-01 + Vector 11 Occ=2.000000D+00 E=-4.300464D-01 MO Center= -5.5D-01, -4.1D-01, 5.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.240656 1 C pz 9 0.182330 1 C pz - 21 0.163518 4 H s 28 0.162875 6 C py + 5 0.240662 1 C pz 9 0.182334 1 C pz + 21 0.163517 4 H s 28 0.162871 6 C py + 19 -0.141163 3 H s 22 0.137934 4 H s + 13 0.132870 2 C py 3 -0.130985 1 C px + 20 -0.128264 3 H s 14 0.113737 2 C pz - Vector 12 Occ=2.000000D+00 E=-3.873074D-01 - MO Center= -7.5D-02, -3.7D-01, 2.8D-02, r^2= 3.5D+00 + Vector 12 Occ=2.000000D+00 E=-3.873080D-01 + MO Center= -7.4D-02, -3.7D-01, 2.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.224787 1 C pz 28 -0.200507 6 C py - 9 0.181745 1 C pz 19 -0.158876 3 H s - 12 -0.151649 2 C px 35 0.150672 7 H s + 5 0.224779 1 C pz 28 -0.200512 6 C py + 9 0.181739 1 C pz 19 -0.158877 3 H s + 12 -0.151663 2 C px 35 0.150673 7 H s + 34 0.148878 7 H s 20 -0.146176 3 H s + 43 -0.130967 10 C py 32 -0.129812 6 C py - Vector 13 Occ=2.000000D+00 E=-3.741905D-01 + Vector 13 Occ=2.000000D+00 E=-3.741917D-01 MO Center= -4.8D-01, -1.9D-01, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.290193 1 C py 8 0.232784 1 C py - 23 -0.203337 5 H s 42 0.198021 10 C px - 24 -0.191315 5 H s 51 0.154929 12 H s - 52 0.153580 12 H s + 4 0.290202 1 C py 8 0.232791 1 C py + 23 -0.203350 5 H s 42 0.198016 10 C px + 24 -0.191327 5 H s 51 0.154928 12 H s + 52 0.153581 12 H s 21 0.145470 4 H s + 46 0.145432 10 C px 22 0.134981 4 H s - Vector 14 Occ=2.000000D+00 E=-3.465753D-01 + Vector 14 Occ=2.000000D+00 E=-3.465763D-01 MO Center= 3.6D-01, -2.2D-01, 1.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.264926 1 C px 12 -0.247308 2 C px - 27 0.226023 6 C px 7 0.206886 1 C px - 37 0.206907 8 H s 36 0.182501 8 H s - 16 -0.173391 2 C px + 3 0.264922 1 C px 12 -0.247306 2 C px + 27 0.226026 6 C px 7 0.206882 1 C px + 37 0.206902 8 H s 36 0.182498 8 H s + 16 -0.173391 2 C px 31 0.145232 6 C px + 52 0.137084 12 H s 6 0.136346 1 C s - Vector 15 Occ=2.000000D+00 E=-3.361240D-01 + Vector 15 Occ=2.000000D+00 E=-3.361234D-01 MO Center= 1.4D-01, 1.2D-01, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.232030 2 C py 39 -0.209412 9 H s - 44 0.204248 10 C pz 48 0.179964 10 C pz - 29 0.176427 6 C pz 17 0.164193 2 C py + 13 0.232038 2 C py 39 -0.209402 9 H s + 44 0.204242 10 C pz 48 0.179960 10 C pz + 29 0.176433 6 C pz 17 0.164195 2 C py + 33 0.144205 6 C pz 43 -0.141127 10 C py + 50 -0.140473 11 H s 5 -0.135909 1 C pz - Vector 16 Occ=2.000000D+00 E=-1.873882D-01 + Vector 16 Occ=2.000000D+00 E=-1.873863D-01 MO Center= 7.0D-01, -1.4D-01, -7.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.339268 6 C pz 18 0.291861 2 C pz - 29 0.282396 6 C pz 48 -0.283147 10 C pz - 39 0.256660 9 H s 32 0.239478 6 C py - 14 0.235842 2 C pz 44 -0.227400 10 C pz - 28 0.210053 6 C py + 33 0.339261 6 C pz 18 0.291862 2 C pz + 29 0.282390 6 C pz 48 -0.283155 10 C pz + 39 0.256654 9 H s 32 0.239482 6 C py + 14 0.235842 2 C pz 44 -0.227404 10 C pz + 28 0.210057 6 C py 15 -0.121715 2 C s - Vector 17 Occ=0.000000D+00 E= 2.723845D-04 + Vector 17 Occ=0.000000D+00 E= 2.673221D-04 MO Center= 1.8D-01, 5.6D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.001977 9 H s 45 -0.602071 10 C s - 48 0.552472 10 C pz 44 0.295822 10 C pz - 50 0.240426 11 H s 38 0.233226 9 H s - 20 0.186935 3 H s 6 -0.185224 1 C s + 39 1.001941 9 H s 45 -0.602086 10 C s + 48 0.552476 10 C pz 44 0.295829 10 C pz + 50 0.240447 11 H s 38 0.233226 9 H s + 20 0.186900 3 H s 6 -0.185211 1 C s + 30 -0.149688 6 C s 15 -0.147277 2 C s - Vector 18 Occ=0.000000D+00 E= 4.136125D-02 + Vector 18 Occ=0.000000D+00 E= 4.136458D-02 MO Center= 4.4D-01, -3.3D-01, 2.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.694345 2 C pz 33 -0.496968 6 C pz - 20 0.395756 3 H s 14 0.366422 2 C pz - 32 -0.307838 6 C py 39 0.309173 9 H s - 45 0.286679 10 C s 30 0.255861 6 C s - 50 -0.246208 11 H s 29 -0.243510 6 C pz + 18 0.694364 2 C pz 33 -0.496973 6 C pz + 20 0.395786 3 H s 14 0.366425 2 C pz + 32 -0.307839 6 C py 39 0.309294 9 H s + 45 0.286627 10 C s 30 0.255821 6 C s + 50 -0.246194 11 H s 29 -0.243506 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.334779D-01 + Vector 19 Occ=0.000000D+00 E= 1.334785D-01 MO Center= 2.1D-03, 2.8D-02, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.398282 1 C s 52 -0.973515 12 H s - 24 -0.865842 5 H s 45 0.789144 10 C s - 22 -0.682793 4 H s 37 -0.641606 8 H s - 30 0.533917 6 C s 47 0.497460 10 C py - 20 -0.488637 3 H s 31 0.461161 6 C px + 6 1.398275 1 C s 52 -0.973556 12 H s + 24 -0.865819 5 H s 45 0.789206 10 C s + 22 -0.682823 4 H s 37 -0.641567 8 H s + 30 0.533872 6 C s 47 0.497482 10 C py + 20 -0.488633 3 H s 31 0.461138 6 C px - Vector 20 Occ=0.000000D+00 E= 1.638332D-01 + Vector 20 Occ=0.000000D+00 E= 1.638314D-01 MO Center= -4.0D-01, 7.9D-01, -2.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.196411 11 H s 22 0.881852 4 H s - 46 0.872510 10 C px 52 -0.854841 12 H s - 7 0.743877 1 C px 48 -0.369443 10 C pz - 47 -0.360006 10 C py 37 -0.353857 8 H s - 20 0.335433 3 H s 24 -0.290702 5 H s + 50 1.196453 11 H s 22 0.881924 4 H s + 46 0.872515 10 C px 52 -0.854815 12 H s + 7 0.743850 1 C px 48 -0.369450 10 C pz + 47 -0.360052 10 C py 37 -0.353781 8 H s + 20 0.335392 3 H s 24 -0.290858 5 H s - Vector 21 Occ=0.000000D+00 E= 1.732715D-01 + Vector 21 Occ=0.000000D+00 E= 1.732725D-01 MO Center= -2.6D-01, -8.0D-01, 5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.076004 5 H s 8 0.992865 1 C py - 22 -0.909684 4 H s 35 0.901810 7 H s - 37 -0.689450 8 H s 32 0.580317 6 C py - 33 -0.391685 6 C pz 4 0.266201 1 C py - 47 0.258914 10 C py 52 -0.257405 12 H s + 24 1.075987 5 H s 8 0.992852 1 C py + 22 -0.909581 4 H s 35 0.901817 7 H s + 37 -0.689462 8 H s 32 0.580299 6 C py + 33 -0.391692 6 C pz 4 0.266199 1 C py + 47 0.258851 10 C py 52 -0.257522 12 H s - Vector 22 Occ=0.000000D+00 E= 1.832417D-01 + Vector 22 Occ=0.000000D+00 E= 1.832389D-01 MO Center= -7.0D-01, 3.2D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.763509 1 C s 45 -1.295794 10 C s - 50 1.104134 11 H s 20 -0.996425 3 H s - 52 0.729706 12 H s 22 -0.704544 4 H s - 24 -0.608975 5 H s 47 -0.543442 10 C py - 17 0.315844 2 C py 48 -0.301785 10 C pz + 6 1.763480 1 C s 45 -1.295895 10 C s + 50 1.104151 11 H s 20 -0.996352 3 H s + 52 0.729792 12 H s 22 -0.704600 4 H s + 24 -0.608994 5 H s 47 -0.543433 10 C py + 17 0.315854 2 C py 48 -0.301791 10 C pz - Vector 23 Occ=0.000000D+00 E= 2.058171D-01 + Vector 23 Occ=0.000000D+00 E= 2.058199D-01 MO Center= 9.4D-01, -1.5D-01, 2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.636401 6 C s 45 -1.318344 10 C s - 37 -1.107329 8 H s 35 -0.989310 7 H s - 52 0.739201 12 H s 20 0.688045 3 H s - 6 -0.631301 1 C s 15 0.625756 2 C s - 50 0.569401 11 H s 9 0.456401 1 C pz + 30 1.636108 6 C s 45 -1.318281 10 C s + 37 -1.107172 8 H s 35 -0.989194 7 H s + 52 0.739122 12 H s 20 0.688580 3 H s + 6 -0.631426 1 C s 15 0.626092 2 C s + 50 0.569282 11 H s 9 0.456845 1 C pz - Vector 24 Occ=0.000000D+00 E= 2.115097D-01 - MO Center= -8.2D-01, -8.6D-01, -3.7D-02, r^2= 4.6D+00 + Vector 24 Occ=0.000000D+00 E= 2.115113D-01 + MO Center= -8.2D-01, -8.6D-01, -3.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.392077 3 H s 9 1.238141 1 C pz - 30 -1.051820 6 C s 22 -0.847405 4 H s - 24 -0.814652 5 H s 15 0.582661 2 C s - 37 0.580862 8 H s 35 0.498218 7 H s - 18 -0.347675 2 C pz 5 0.315703 1 C pz + 20 1.391871 3 H s 9 1.237989 1 C pz + 30 -1.052382 6 C s 22 -0.847347 4 H s + 24 -0.814630 5 H s 15 0.582438 2 C s + 37 0.581270 8 H s 35 0.498531 7 H s + 18 -0.347567 2 C pz 5 0.315663 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.462175D-01 + Vector 25 Occ=0.000000D+00 E= 2.462186D-01 MO Center= 2.6D-01, -1.3D-01, 3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -0.946080 7 H s 52 -0.903429 12 H s - 24 0.896439 5 H s 46 0.897749 10 C px - 50 0.894392 11 H s 37 0.837709 8 H s - 7 -0.736283 1 C px 22 -0.677428 4 H s - 32 -0.648087 6 C py 6 -0.598840 1 C s + 35 -0.946096 7 H s 52 -0.903426 12 H s + 24 0.896434 5 H s 46 0.897729 10 C px + 50 0.894330 11 H s 37 0.837740 8 H s + 7 -0.736341 1 C px 22 -0.677381 4 H s + 32 -0.648090 6 C py 6 -0.598939 1 C s - Vector 26 Occ=0.000000D+00 E= 2.649969D-01 + Vector 26 Occ=0.000000D+00 E= 2.649987D-01 MO Center= -3.2D-01, -3.0D-01, 2.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.890309 2 C s 6 -1.155905 1 C s - 7 -0.952283 1 C px 45 -0.902610 10 C s - 47 0.840103 10 C py 8 -0.825482 1 C py - 30 -0.791566 6 C s 35 0.763375 7 H s - 16 -0.753308 2 C px 31 0.594969 6 C px + 15 2.890313 2 C s 6 -1.155835 1 C s + 7 -0.952235 1 C px 45 -0.902662 10 C s + 47 0.840168 10 C py 8 -0.825490 1 C py + 30 -0.791631 6 C s 35 0.763449 7 H s + 16 -0.753273 2 C px 31 0.594936 6 C px - Vector 27 Occ=0.000000D+00 E= 3.656181D-01 + Vector 27 Occ=0.000000D+00 E= 3.656191D-01 MO Center= 3.2D-01, 3.0D-01, -6.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.972074 2 C py 45 -1.878799 10 C s - 47 1.770177 10 C py 16 1.636320 2 C px - 15 1.581838 2 C s 32 -1.342586 6 C py - 7 1.160118 1 C px 6 1.029941 1 C s - 37 0.962972 8 H s 35 -0.952017 7 H s + 17 1.972127 2 C py 45 -1.878750 10 C s + 47 1.770165 10 C py 16 1.636293 2 C px + 15 1.581661 2 C s 32 -1.342594 6 C py + 7 1.160171 1 C px 6 1.029980 1 C s + 37 0.963036 8 H s 35 -0.952068 7 H s - Vector 28 Occ=0.000000D+00 E= 4.354850D-01 + Vector 28 Occ=0.000000D+00 E= 4.354913D-01 MO Center= 9.4D-01, -4.3D-01, 2.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.698300 6 C s 31 -2.438758 6 C px - 16 -2.390587 2 C px 17 1.881295 2 C py - 15 -1.780814 2 C s 32 1.026605 6 C py - 47 0.919551 10 C py 18 -0.900206 2 C pz - 46 0.898714 10 C px 8 -0.858230 1 C py + 30 2.698366 6 C s 31 -2.438804 6 C px + 16 -2.390657 2 C px 17 1.881225 2 C py + 15 -1.780968 2 C s 32 1.026626 6 C py + 47 0.919488 10 C py 18 -0.900217 2 C pz + 46 0.898715 10 C px 8 -0.858241 1 C py - Vector 29 Occ=0.000000D+00 E= 6.437227D-01 + Vector 29 Occ=0.000000D+00 E= 6.437213D-01 MO Center= -5.3D-01, 2.8D-02, -7.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.609807 1 C py 46 -0.541782 10 C px - 4 -0.466375 1 C py 42 0.414080 10 C px - 23 0.394907 5 H s 9 -0.344892 1 C pz - 43 0.333052 10 C py 47 -0.313115 10 C py - 27 -0.299962 6 C px 21 -0.286042 4 H s + 8 0.609791 1 C py 46 -0.541791 10 C px + 4 -0.466376 1 C py 42 0.414086 10 C px + 23 0.394898 5 H s 9 -0.344888 1 C pz + 43 0.333058 10 C py 47 -0.313126 10 C py + 27 -0.299951 6 C px 21 -0.286042 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.775779D-01 + MO Center= -2.8D-01, -3.8D-01, -2.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.827871 1 C px 3 -0.617337 1 C px + 46 -0.537935 10 C px 16 0.497599 2 C px + 32 -0.472453 6 C py 9 -0.439099 1 C pz + 47 0.399634 10 C py 39 0.365761 9 H s + 43 -0.307087 10 C py 6 0.301361 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.172478D-01 + MO Center= -4.3D-01, -3.0D-01, 2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.697701 1 C px 8 0.631713 1 C py + 9 0.580187 1 C pz 16 0.483297 2 C px + 3 -0.450232 1 C px 48 0.432187 10 C pz + 15 -0.429882 2 C s 44 -0.413051 10 C pz + 14 -0.379724 2 C pz 19 0.368011 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.401140D-01 + MO Center= 2.2D-02, 2.7D-01, -1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.705800 10 C py 9 0.633076 1 C pz + 44 0.531607 10 C pz 16 -0.518659 2 C px + 48 -0.449691 10 C pz 43 -0.435933 10 C py + 7 -0.394899 1 C px 15 0.395246 2 C s + 29 -0.380536 6 C pz 33 0.330027 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.721341D-01 + MO Center= 2.8D-01, 4.3D-01, -5.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.096522 9 H s 18 0.800198 2 C pz + 38 -0.631019 9 H s 48 0.565605 10 C pz + 9 -0.562414 1 C pz 47 0.476295 10 C py + 7 -0.433291 1 C px 31 0.415206 6 C px + 14 -0.380423 2 C pz 45 0.366368 10 C s + + Vector 34 Occ=0.000000D+00 E= 7.917818D-01 + MO Center= 5.6D-01, 3.2D-01, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.936171 2 C pz 33 -0.822655 6 C pz + 47 -0.768057 10 C py 48 -0.759452 10 C pz + 29 0.615945 6 C pz 44 0.575024 10 C pz + 16 0.556927 2 C px 30 -0.526835 6 C s + 8 0.430317 1 C py 15 -0.379339 2 C s + + Vector 35 Occ=0.000000D+00 E= 8.027986D-01 + MO Center= 5.4D-01, -2.7D-01, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.816896 2 C px 9 0.772285 1 C pz + 30 0.634078 6 C s 28 0.584745 6 C py + 32 -0.542074 6 C py 29 0.490123 6 C pz + 33 -0.418485 6 C pz 17 0.397407 2 C py + 48 0.391794 10 C pz 27 -0.370247 6 C px + + Vector 36 Occ=0.000000D+00 E= 8.597631D-01 + MO Center= 1.8D-01, -1.4D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.111410 2 C py 47 0.895970 10 C py + 18 -0.842632 2 C pz 7 0.633614 1 C px + 13 -0.587953 2 C py 34 0.484611 7 H s + 14 0.460942 2 C pz 45 -0.415992 10 C s + 39 -0.373425 9 H s 8 0.359937 1 C py + + Vector 37 Occ=0.000000D+00 E= 8.705140D-01 + MO Center= 7.5D-01, -4.3D-01, 3.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.898283 2 C px 7 0.686254 1 C px + 12 -0.680322 2 C px 31 0.676209 6 C px + 36 -0.594900 8 H s 27 -0.447788 6 C px + 34 -0.403488 7 H s 33 0.400282 6 C pz + 17 0.344397 2 C py 32 -0.315985 6 C py + + Vector 38 Occ=0.000000D+00 E= 9.083458D-01 + MO Center= -3.5D-01, -1.2D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.685800 2 C py 8 -1.312389 1 C py + 30 0.834180 6 C s 45 -0.758289 10 C s + 16 -0.703656 2 C px 22 0.677482 4 H s + 50 0.619463 11 H s 7 0.595328 1 C px + 48 -0.556133 10 C pz 4 0.528662 1 C py + + Vector 39 Occ=0.000000D+00 E= 9.725851D-01 + MO Center= 2.9D-01, 1.9D-01, -2.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.332520 2 C px 46 -1.055303 10 C px + 30 -0.845894 6 C s 52 0.848846 12 H s + 8 0.743724 1 C py 6 0.677483 1 C s + 39 -0.644861 9 H s 32 -0.600369 6 C py + 37 0.577082 8 H s 51 -0.519716 12 H s + + Vector 40 Occ=0.000000D+00 E= 1.000249D+00 + MO Center= -3.8D-01, -9.4D-02, -9.0D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -1.194914 10 C px 9 1.121957 1 C pz + 17 0.929734 2 C py 24 -0.899488 5 H s + 8 -0.846676 1 C py 45 -0.814395 10 C s + 52 0.750622 12 H s 20 0.712811 3 H s + 50 -0.681742 11 H s 18 -0.638278 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.037847D+00 + MO Center= -1.6D-01, 1.5D-01, 1.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.995730 6 C py 50 0.920330 11 H s + 16 -0.821326 2 C px 46 0.809546 10 C px + 35 0.681525 7 H s 20 0.660479 3 H s + 6 -0.608103 1 C s 18 -0.604280 2 C pz + 17 -0.599069 2 C py 49 -0.590100 11 H s + + Vector 42 Occ=0.000000D+00 E= 1.065379D+00 + MO Center= -2.2D-01, -3.7D-01, 1.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.024443 4 H s 32 1.011589 6 C py + 37 -0.967174 8 H s 35 0.911913 7 H s + 46 -0.776913 10 C px 20 -0.765629 3 H s + 8 -0.729677 1 C py 31 0.698210 6 C px + 50 -0.674455 11 H s 52 0.606415 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.085013D+00 + MO Center= -7.2D-02, -3.5D-01, 8.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007105 8 H s 20 -0.774568 3 H s + 35 -0.722917 7 H s 22 0.705836 4 H s + 21 -0.690391 4 H s 31 -0.683346 6 C px + 32 -0.633544 6 C py 52 -0.598842 12 H s + 33 0.568513 6 C pz 46 0.497817 10 C px + + Vector 44 Occ=0.000000D+00 E= 1.094261D+00 + MO Center= -7.5D-01, -8.2D-01, 2.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.932788 5 H s 24 -0.842507 5 H s + 46 0.615687 10 C px 32 -0.519390 6 C py + 20 0.480977 3 H s 21 -0.441194 4 H s + 19 -0.410077 3 H s 18 0.378113 2 C pz + 31 -0.368309 6 C px 45 0.349003 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.139224D+00 + MO Center= 6.1D-01, 7.1D-01, -8.3D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.598669 2 C py 47 1.433994 10 C py + 52 -1.000903 12 H s 50 -0.910456 11 H s + 31 -0.891678 6 C px 35 0.731486 7 H s + 51 0.629941 12 H s 37 0.620920 8 H s + 33 -0.602675 6 C pz 16 -0.583352 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.143289D+00 + MO Center= -6.2D-01, -5.2D-01, 2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.029371 5 H s 7 0.672744 1 C px + 46 0.675438 10 C px 35 -0.652758 7 H s + 22 0.614966 4 H s 23 -0.599853 5 H s + 9 -0.572468 1 C pz 31 0.564511 6 C px + 8 0.519872 1 C py 6 -0.484682 1 C s + + Vector 47 Occ=0.000000D+00 E= 1.220153D+00 + MO Center= 2.5D-01, 3.5D-01, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.214281 2 C px 30 -1.976450 6 C s + 46 -1.411292 10 C px 31 1.224002 6 C px + 17 -1.162796 2 C py 45 0.998714 10 C s + 6 0.962074 1 C s 15 0.908248 2 C s + 18 0.795523 2 C pz 12 -0.678427 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.471170D+00 + MO Center= 3.1D-01, -4.2D-01, 6.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.241695 2 C px 30 -1.928727 6 C s + 45 -1.874124 10 C s 17 1.726231 2 C py + 32 -1.237308 6 C py 26 0.879607 6 C s + 7 0.815064 1 C px 37 0.773531 8 H s + 31 -0.729306 6 C px 11 0.706112 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.509439D+00 + MO Center= 7.8D-01, -5.5D-01, 2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.876624 2 C py 30 2.323950 6 C s + 6 1.776704 1 C s 45 -1.716540 10 C s + 18 -1.558557 2 C pz 32 -1.370278 6 C py + 31 -1.196875 6 C px 26 -1.090225 6 C s + 35 -0.987961 7 H s 33 0.947002 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.707268D+00 + MO Center= 2.9D-01, 7.9D-01, -1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.855576 10 C s 15 -2.050318 2 C s + 41 -1.728218 10 C s 6 1.298168 1 C s + 17 -1.076092 2 C py 30 -1.057749 6 C s + 47 -0.749605 10 C py 52 -0.662994 12 H s + 26 0.629803 6 C s 11 0.570523 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.852621D+00 + MO Center= 1.2D-01, -3.3D-01, 1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -3.429294 6 C s 15 3.395666 2 C s + 6 2.968164 1 C s 16 2.353451 2 C px + 45 -2.196741 10 C s 2 -1.210960 1 C s + 11 -1.191327 2 C s 32 -1.151110 6 C py + 26 1.037799 6 C s 17 1.026130 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.052304D+00 + MO Center= -4.8D-01, -3.6D-01, -6.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.220870 1 C s 15 -3.862231 2 C s + 30 1.539184 6 C s 2 -1.498886 1 C s + 11 1.411493 2 C s 17 1.054800 2 C py + 7 0.829612 1 C px 16 0.742776 2 C px + 45 -0.660848 10 C s 41 0.612364 10 C s center of mass -------------- - x = 0.11825740 y = -0.16071582 z = 0.06236109 + x = 0.11826081 y = -0.16071793 z = 0.06235586 moments of inertia (a.u.) ------------------ - 194.069740270153 -19.921128513353 -11.321362076961 - -19.921128513353 226.762344144517 54.403917489458 - -11.321362076961 54.403917489458 348.006292022940 + 194.069347976617 -19.921394361215 -11.321879510311 + -19.921394361215 226.761707772073 54.403556276332 + -11.321879510311 54.403556276332 348.005125819191 Multipole analysis of the density --------------------------------- @@ -19549,19 +29299,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.324029 -1.646902 -1.646902 2.969774 - 1 0 1 0 0.182941 2.714751 2.714751 -5.246562 - 1 0 0 1 -0.072410 -0.822928 -0.822928 1.573446 + 1 1 0 0 -0.323974 -1.646918 -1.646918 2.969861 + 1 0 1 0 0.182847 2.714731 2.714731 -5.246615 + 1 0 0 1 -0.072398 -0.822855 -0.822855 1.573313 - 2 2 0 0 -19.767731 -71.774342 -71.774342 123.780953 - 2 1 1 0 0.826623 -6.373651 -6.373651 13.573924 - 2 1 0 1 -0.382430 -3.429250 -3.429250 6.476070 - 2 0 2 0 -19.556568 -61.052939 -61.052939 102.549310 - 2 0 1 1 0.110052 16.937322 16.937322 -33.764592 - 2 0 0 2 -20.944894 -24.351762 -24.351762 27.758630 + 2 2 0 0 -19.767618 -71.774051 -71.774051 123.780484 + 2 1 1 0 0.826565 -6.373748 -6.373748 13.574062 + 2 1 0 1 -0.382434 -3.429381 -3.429381 6.476327 + 2 0 2 0 -19.556627 -61.052815 -61.052815 102.549004 + 2 0 1 1 0.110124 16.937208 16.937208 -33.764292 + 2 0 0 2 -20.944783 -24.351734 -24.351734 27.758684 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -19582,28 +29393,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.304320 -1.470242 0.306368 -0.003418 -0.004137 -0.007720 - 2 C 0.229892 -0.150409 0.131542 -0.015202 0.052931 -0.063466 - 3 H -2.879095 -2.164251 -1.520896 0.003967 0.003448 0.012631 - 4 H -3.762734 -0.198580 0.965369 0.007003 -0.007352 -0.003295 - 5 H -2.226766 -3.059145 1.585101 -0.002694 0.007134 -0.005428 - 6 C 2.387414 -1.330705 0.758773 -0.006674 -0.001017 -0.025102 - 7 H 2.407552 -2.923068 2.007930 0.001089 0.017537 0.007027 - 8 H 4.169433 -0.323062 0.614124 -0.001391 -0.000203 0.000076 - 9 H 0.589306 0.327743 -2.815950 0.025451 -0.081599 -0.005429 - 10 C 0.297929 2.326041 -0.875778 -0.022917 0.011315 0.073195 - 11 H -1.144923 3.631183 -0.251845 0.015347 0.000407 0.021296 - 12 H 2.151515 3.214507 -0.935818 -0.000560 0.001536 -0.003785 + 1 C -2.304313 -1.470241 0.306358 -0.003417 -0.004134 -0.007720 + 2 C 0.229899 -0.150431 0.131513 -0.015200 0.052922 -0.063465 + 3 H -2.879100 -2.164248 -1.520902 0.003968 0.003448 0.012631 + 4 H -3.762724 -0.198580 0.965375 0.007002 -0.007353 -0.003294 + 5 H -2.226759 -3.059144 1.585093 -0.002694 0.007134 -0.005427 + 6 C 2.387413 -1.330695 0.758783 -0.006675 -0.001014 -0.025101 + 7 H 2.407542 -2.923045 2.007933 0.001088 0.017541 0.007026 + 8 H 4.169420 -0.323062 0.614135 -0.001394 -0.000205 0.000076 + 9 H 0.589294 0.327733 -2.815958 0.025450 -0.081597 -0.005430 + 10 C 0.297933 2.326042 -0.875776 -0.022909 0.011318 0.073194 + 11 H -1.144915 3.631188 -0.251807 0.015346 0.000407 0.021295 + 12 H 2.151512 3.214496 -0.935829 -0.000564 0.001534 -0.003785 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.24497875170715 + neb: final energy -156.24497617563725 neb: running bead 8 NWChem DFT Module @@ -19613,6 +29424,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -19629,9 +29450,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -19660,7 +29481,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -19672,315 +29493,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 123.4 - Time prior to 1st pass: 123.4 + Time after variat. SCF: 22.5 + Time prior to 1st pass: 22.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215997 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.898D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151894 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3122918423 -2.77D+02 2.20D-04 1.03D-04 123.9 - d= 0,ls=0.0,diis 2 -156.3123113501 -1.95D-05 4.37D-05 2.30D-06 124.2 - d= 0,ls=0.0,diis 3 -156.3123113964 -4.63D-08 2.70D-05 2.51D-06 124.5 - d= 0,ls=0.0,diis 4 -156.3123116978 -3.01D-07 8.97D-06 1.67D-07 124.8 - d= 0,ls=0.0,diis 5 -156.3123117184 -2.06D-08 2.45D-06 3.14D-08 125.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3123117223 -3.96D-09 4.32D-07 3.22D-10 125.3 - d= 0,ls=0.0,diis 7 -156.3123117224 -4.28D-11 2.34D-07 5.24D-11 125.6 + d= 0,ls=0.0,diis 1 -156.3122894207 -2.77D+02 2.19D-04 1.03D-04 22.6 + d= 0,ls=0.0,diis 2 -156.3123088699 -1.94D-05 4.89D-05 2.79D-06 22.6 + d= 0,ls=0.0,diis 3 -156.3123087482 1.22D-07 3.39D-05 4.22D-06 22.6 + d= 0,ls=0.0,diis 4 -156.3123092717 -5.24D-07 9.75D-06 2.27D-07 22.7 - Total DFT energy = -156.312311722358 - One electron energy = -448.006744279740 - Coulomb energy = 195.263551257407 - Exchange-Corr. energy = -24.597548682339 - Nuclear repulsion energy = 121.028429982313 + Total DFT energy = -156.312309271740 + One electron energy = -448.006113015297 + Coulomb energy = 195.262813510897 + Exchange-Corr. energy = -24.597519353917 + Nuclear repulsion energy = 121.028509586576 - Numeric. integr. density = 31.999983091482 + Numeric. integr. density = 31.999983095087 - Total iterative time = 2.2s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012852D+01 + MO Center= 1.4D-01, -2.0D-02, 3.8D-02, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.949958 2 C s 40 -0.263714 10 C s + 11 0.107384 2 C s 15 -0.098872 2 C s + 45 0.039201 10 C s 30 0.030790 6 C s + 41 -0.030544 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012739D+01 + MO Center= 1.7D-01, 1.1D+00, -5.0D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.950168 10 C s 10 0.263535 2 C s + 41 0.107351 10 C s 45 -0.083258 10 C s + 11 0.029005 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011168D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985940 1 C s 2 0.112712 1 C s + 6 -0.095884 1 C s + Vector 4 Occ=2.000000D+00 E=-1.008705D+01 MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985405 6 C s + 25 0.985405 6 C s 26 0.106822 6 C s + 30 -0.081783 6 C s - Vector 5 Occ=2.000000D+00 E=-8.218543D-01 + Vector 5 Occ=2.000000D+00 E=-8.218660D-01 MO Center= 1.1D-01, 2.4D-02, -4.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.354848 2 C s 45 0.261459 10 C s - 6 0.198311 1 C s 11 0.169536 2 C s - 10 -0.166198 2 C s 30 0.163859 6 C s + 15 0.354873 2 C s 45 0.261431 10 C s + 6 0.198298 1 C s 11 0.169546 2 C s + 10 -0.166204 2 C s 30 0.163866 6 C s + 40 -0.114116 10 C s 41 0.113056 10 C s + 26 0.100025 6 C s 2 0.090668 1 C s - Vector 6 Occ=2.000000D+00 E=-6.981543D-01 + Vector 6 Occ=2.000000D+00 E=-6.981551D-01 MO Center= -6.8D-01, -2.3D-01, -2.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.538373 1 C s 45 -0.361785 10 C s - 1 -0.176142 1 C s 2 0.166359 1 C s + 6 0.538379 1 C s 45 -0.361756 10 C s + 1 -0.176145 1 C s 2 0.166361 1 C s + 40 0.119438 10 C s 13 -0.113721 2 C py + 41 -0.113456 10 C s 23 0.106501 5 H s + 12 -0.103269 2 C px 19 0.102655 3 H s - Vector 7 Occ=2.000000D+00 E=-6.732736D-01 + Vector 7 Occ=2.000000D+00 E=-6.732820D-01 MO Center= 5.9D-01, -1.5D-01, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.421940 6 C s 45 -0.336922 10 C s - 26 0.179009 6 C s 25 -0.171521 6 C s - 6 -0.168691 1 C s 12 0.152110 2 C px + 30 0.421924 6 C s 45 -0.336948 10 C s + 26 0.179005 6 C s 25 -0.171517 6 C s + 6 -0.168659 1 C s 12 0.152114 2 C px + 13 -0.121787 2 C py 40 0.110668 10 C s + 41 -0.107784 10 C s 34 0.104148 7 H s - Vector 8 Occ=2.000000D+00 E=-5.223676D-01 + Vector 8 Occ=2.000000D+00 E=-5.223713D-01 MO Center= 3.3D-01, 1.1D-01, 7.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.460594 2 C s 45 -0.261538 10 C s - 30 -0.253229 6 C s 43 -0.202613 10 C py - 6 -0.176349 1 C s + 15 0.460603 2 C s 45 -0.261554 10 C s + 30 -0.253234 6 C s 43 -0.202594 10 C py + 6 -0.176363 1 C s 27 -0.146356 6 C px + 3 0.137732 1 C px 10 -0.122688 2 C s + 11 0.121303 2 C s 51 -0.117757 12 H s - Vector 9 Occ=2.000000D+00 E=-4.662971D-01 + Vector 9 Occ=2.000000D+00 E=-4.663004D-01 MO Center= -5.7D-02, 2.9D-01, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -0.174692 11 H s 43 -0.172537 10 C py - 42 0.162647 10 C px + 49 -0.174684 11 H s 43 -0.172554 10 C py + 42 0.162608 10 C px 14 -0.139549 2 C pz + 3 -0.137487 1 C px 50 -0.127211 11 H s + 47 -0.119152 10 C py 19 0.117729 3 H s + 12 0.114657 2 C px 46 0.114856 10 C px - Vector 10 Occ=2.000000D+00 E=-4.500061D-01 + Vector 10 Occ=2.000000D+00 E=-4.500106D-01 MO Center= 3.6D-01, -1.5D-01, 1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.211707 6 C px 42 -0.185415 10 C px - 30 0.180797 6 C s 4 0.176105 1 C py - 12 -0.172454 2 C px + 27 0.211699 6 C px 42 -0.185420 10 C px + 30 0.180807 6 C s 4 0.176101 1 C py + 12 -0.172501 2 C px 51 -0.144250 12 H s + 46 -0.133820 10 C px 23 -0.131893 5 H s + 16 -0.128575 2 C px 13 0.124409 2 C py - Vector 11 Occ=2.000000D+00 E=-4.319005D-01 + Vector 11 Occ=2.000000D+00 E=-4.319054D-01 MO Center= -1.7D-01, -3.4D-01, 1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.205457 6 C py 21 0.165836 4 H s - 44 0.154436 10 C pz 3 -0.152283 1 C px - 5 0.152974 1 C pz + 28 0.205454 6 C py 21 0.165835 4 H s + 44 0.154440 10 C pz 3 -0.152280 1 C px + 5 0.152960 1 C pz 13 0.144606 2 C py + 22 0.141951 4 H s 32 0.132125 6 C py + 34 -0.131757 7 H s 4 0.125945 1 C py - Vector 12 Occ=2.000000D+00 E=-3.946828D-01 - MO Center= -5.5D-01, -3.2D-01, -1.3D-01, r^2= 3.3D+00 + Vector 12 Occ=2.000000D+00 E=-3.946845D-01 + MO Center= -5.6D-01, -3.2D-01, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.286999 1 C pz 9 0.228370 1 C pz - 19 -0.200709 3 H s 20 -0.182077 3 H s + 5 0.287007 1 C pz 9 0.228380 1 C pz + 19 -0.200710 3 H s 20 -0.182078 3 H s + 43 -0.136908 10 C py 28 -0.133559 6 C py + 49 -0.128650 11 H s 44 -0.123861 10 C pz + 47 -0.124065 10 C py 38 0.110225 9 H s - Vector 13 Occ=2.000000D+00 E=-3.715334D-01 + Vector 13 Occ=2.000000D+00 E=-3.715327D-01 MO Center= -4.5D-01, -3.7D-01, 2.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.266619 1 C py 8 0.216341 1 C py - 23 -0.212462 5 H s 24 -0.200498 5 H s - 42 0.175946 10 C px + 4 0.266619 1 C py 8 0.216345 1 C py + 23 -0.212456 5 H s 24 -0.200491 5 H s + 42 0.175930 10 C px 27 -0.147620 6 C px + 21 0.144769 4 H s 22 0.137614 4 H s + 51 0.136845 12 H s 52 0.134567 12 H s - Vector 14 Occ=2.000000D+00 E=-3.474604D-01 - MO Center= 1.8D-01, 4.5D-04, 3.0D-02, r^2= 3.2D+00 + Vector 14 Occ=2.000000D+00 E=-3.474664D-01 + MO Center= 1.8D-01, 5.1D-04, 3.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.267063 1 C px 12 -0.265219 2 C px - 27 0.210429 6 C px 7 0.207909 1 C px - 16 -0.174672 2 C px 37 0.174120 8 H s - 42 0.174774 10 C px 52 0.172063 12 H s + 3 0.267047 1 C px 12 -0.265204 2 C px + 27 0.210404 6 C px 7 0.207894 1 C px + 16 -0.174659 2 C px 37 0.174111 8 H s + 42 0.174793 10 C px 52 0.172080 12 H s + 36 0.147984 8 H s 51 0.147638 12 H s - Vector 15 Occ=2.000000D+00 E=-3.299926D-01 + Vector 15 Occ=2.000000D+00 E=-3.299952D-01 MO Center= 2.8D-01, 1.7D-01, -1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.259461 2 C py 44 0.234354 10 C pz - 48 0.198435 10 C pz 17 0.191830 2 C py - 39 -0.186033 9 H s 29 0.170267 6 C pz - 35 0.156572 7 H s 43 -0.152801 10 C py + 13 0.259458 2 C py 44 0.234343 10 C pz + 48 0.198424 10 C pz 17 0.191835 2 C py + 39 -0.186044 9 H s 29 0.170273 6 C pz + 35 0.156555 7 H s 43 -0.152788 10 C py + 33 0.140049 6 C pz 34 0.140526 7 H s - Vector 16 Occ=2.000000D+00 E=-2.181541D-01 + Vector 16 Occ=2.000000D+00 E=-2.181638D-01 MO Center= 6.6D-01, -2.7D-01, 6.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.313683 6 C pz 18 0.311727 2 C pz - 14 0.280558 2 C pz 29 0.276967 6 C pz - 32 0.226671 6 C py 39 0.213556 9 H s - 28 0.209919 6 C py 48 -0.174932 10 C pz - 44 -0.169143 10 C pz + 33 0.313665 6 C pz 18 0.311724 2 C pz + 14 0.280564 2 C pz 29 0.276953 6 C pz + 32 0.226671 6 C py 39 0.213579 9 H s + 28 0.209921 6 C py 48 -0.174944 10 C pz + 44 -0.169156 10 C pz 38 0.117616 9 H s - Vector 17 Occ=0.000000D+00 E= 4.213383D-02 + Vector 17 Occ=0.000000D+00 E= 4.212479D-02 MO Center= 4.8D-01, -3.9D-01, 9.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.638384 2 C pz 33 -0.518197 6 C pz - 20 0.385584 3 H s 39 0.364863 9 H s - 14 0.355932 2 C pz 32 -0.337684 6 C py - 29 -0.260869 6 C pz 17 0.212592 2 C py - 50 -0.206064 11 H s 22 -0.177729 4 H s + 18 0.638385 2 C pz 33 -0.518217 6 C pz + 20 0.385533 3 H s 39 0.364746 9 H s + 14 0.355940 2 C pz 32 -0.337693 6 C py + 29 -0.260886 6 C pz 17 0.212592 2 C py + 50 -0.206094 11 H s 22 -0.177752 4 H s - Vector 18 Occ=0.000000D+00 E= 7.218406D-02 + Vector 18 Occ=0.000000D+00 E= 7.218033D-02 MO Center= -1.9D-02, 6.6D-01, -1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.136876 9 H s 45 -1.010737 10 C s - 48 0.635130 10 C pz 50 0.493567 11 H s - 6 -0.428573 1 C s 20 0.317135 3 H s - 22 0.311166 4 H s 30 -0.258370 6 C s - 44 0.256792 10 C pz 7 0.236863 1 C px + 39 1.136907 9 H s 45 -1.010688 10 C s + 48 0.635136 10 C pz 50 0.493517 11 H s + 6 -0.428556 1 C s 20 0.317180 3 H s + 22 0.311125 4 H s 30 -0.258350 6 C s + 44 0.256793 10 C pz 7 0.236854 1 C px - Vector 19 Occ=0.000000D+00 E= 1.363918D-01 + Vector 19 Occ=0.000000D+00 E= 1.363928D-01 MO Center= 2.5D-01, -9.6D-02, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.249113 1 C s 52 -1.011027 12 H s - 24 -0.955550 5 H s 37 -0.671137 8 H s - 30 0.586826 6 C s 45 0.562076 10 C s - 46 0.508827 10 C px 31 0.479161 6 C px - 35 -0.471274 7 H s 22 -0.452926 4 H s + 6 1.249156 1 C s 52 -1.010982 12 H s + 24 -0.955589 5 H s 37 -0.671152 8 H s + 30 0.586867 6 C s 45 0.562068 10 C s + 46 0.508802 10 C px 31 0.479167 6 C px + 35 -0.471317 7 H s 22 -0.452947 4 H s - Vector 20 Occ=0.000000D+00 E= 1.699523D-01 + Vector 20 Occ=0.000000D+00 E= 1.699520D-01 MO Center= 1.7D-01, 3.7D-01, 2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.950345 11 H s 52 -0.858159 12 H s - 46 0.756771 10 C px 35 0.704301 7 H s - 7 0.634842 1 C px 37 -0.631395 8 H s - 22 0.567060 4 H s 48 -0.507709 10 C pz - 6 -0.489324 1 C s 39 -0.428977 9 H s + 50 0.950277 11 H s 52 -0.858028 12 H s + 46 0.756661 10 C px 35 0.704667 7 H s + 7 0.634686 1 C px 37 -0.631710 8 H s + 22 0.566361 4 H s 48 -0.507692 10 C pz + 6 -0.488745 1 C s 39 -0.428788 9 H s - Vector 21 Occ=0.000000D+00 E= 1.722435D-01 + Vector 21 Occ=0.000000D+00 E= 1.722411D-01 MO Center= -7.6D-01, -5.3D-01, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.279264 4 H s 8 -0.912864 1 C py - 24 -0.837673 5 H s 6 -0.742085 1 C s - 35 -0.729720 7 H s 37 0.535573 8 H s - 32 -0.501715 6 C py 47 -0.410958 10 C py - 39 -0.355918 9 H s 7 0.348292 1 C px + 22 1.279552 4 H s 8 -0.912744 1 C py + 24 -0.837446 5 H s 6 -0.742456 1 C s + 35 -0.729354 7 H s 37 0.535252 8 H s + 32 -0.501510 6 C py 47 -0.411045 10 C py + 39 -0.356139 9 H s 7 0.348597 1 C px - Vector 22 Occ=0.000000D+00 E= 1.847312D-01 + Vector 22 Occ=0.000000D+00 E= 1.847294D-01 MO Center= -6.3D-01, 3.2D-01, -2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.612554 1 C s 50 1.249752 11 H s - 45 -1.148056 10 C s 20 -1.000066 3 H s - 24 -0.677089 5 H s 47 -0.648829 10 C py - 52 0.562478 12 H s 22 -0.430999 4 H s - 48 -0.390811 10 C pz 30 -0.385096 6 C s + 6 1.612566 1 C s 50 1.249645 11 H s + 45 -1.148000 10 C s 20 -1.000138 3 H s + 24 -0.677114 5 H s 47 -0.648837 10 C py + 52 0.562545 12 H s 22 -0.430934 4 H s + 48 -0.390762 10 C pz 30 -0.385131 6 C s - Vector 23 Occ=0.000000D+00 E= 2.019554D-01 + Vector 23 Occ=0.000000D+00 E= 2.019560D-01 MO Center= 1.3D+00, -1.5D-01, 4.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.832966 6 C s 45 -1.247261 10 C s - 37 -1.187229 8 H s 35 -1.049985 7 H s - 52 0.787463 12 H s 6 -0.570335 1 C s - 50 0.551878 11 H s 31 0.371654 6 C px - 16 -0.346854 2 C px 15 0.336742 2 C s + 30 1.832947 6 C s 45 -1.247358 10 C s + 37 -1.187157 8 H s 35 -1.050013 7 H s + 52 0.787514 12 H s 6 -0.570362 1 C s + 50 0.551922 11 H s 31 0.371619 6 C px + 16 -0.346892 2 C px 15 0.336851 2 C s - Vector 24 Occ=0.000000D+00 E= 2.101813D-01 + Vector 24 Occ=0.000000D+00 E= 2.101794D-01 MO Center= -1.2D+00, -6.9D-01, -2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.490678 3 H s 9 1.292376 1 C pz - 22 -0.920421 4 H s 24 -0.710152 5 H s - 15 0.606337 2 C s 45 -0.528650 10 C s - 30 -0.434483 6 C s 50 0.384367 11 H s - 18 -0.379471 2 C pz 5 0.333939 1 C pz + 20 1.490612 3 H s 9 1.292358 1 C pz + 22 -0.920480 4 H s 24 -0.710162 5 H s + 15 0.606408 2 C s 45 -0.528632 10 C s + 30 -0.434667 6 C s 50 0.384367 11 H s + 18 -0.379443 2 C pz 5 0.333929 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.409660D-01 + Vector 25 Occ=0.000000D+00 E= 2.409653D-01 MO Center= 1.8D-01, -2.1D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.002427 5 H s 35 -0.922817 7 H s - 52 -0.905533 12 H s 46 0.864002 10 C px - 50 0.832157 11 H s 37 0.760225 8 H s - 22 -0.696157 4 H s 7 -0.659635 1 C px - 8 0.581395 1 C py 32 -0.569518 6 C py + 24 1.002459 5 H s 35 -0.922757 7 H s + 52 -0.905597 12 H s 46 0.864027 10 C px + 50 0.832124 11 H s 37 0.760210 8 H s + 22 -0.696127 4 H s 7 -0.659665 1 C px + 8 0.581382 1 C py 32 -0.569488 6 C py - Vector 26 Occ=0.000000D+00 E= 2.641455D-01 + Vector 26 Occ=0.000000D+00 E= 2.641393D-01 MO Center= -3.5D-01, -2.0D-01, 9.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.943271 2 C s 6 -1.129814 1 C s - 7 -0.991733 1 C px 45 -0.989236 10 C s - 47 0.929092 10 C py 30 -0.772028 6 C s - 8 -0.757676 1 C py 16 -0.725731 2 C px - 35 0.557277 7 H s 31 0.517504 6 C px + 15 2.943219 2 C s 6 -1.129747 1 C s + 7 -0.991696 1 C px 45 -0.989215 10 C s + 47 0.929095 10 C py 30 -0.772101 6 C s + 8 -0.757681 1 C py 16 -0.725688 2 C px + 35 0.557350 7 H s 31 0.517513 6 C px - Vector 27 Occ=0.000000D+00 E= 3.559140D-01 + Vector 27 Occ=0.000000D+00 E= 3.559097D-01 MO Center= 3.2D-01, 1.5D-01, -5.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.943884 2 C py 45 -1.729557 10 C s - 47 1.580817 10 C py 16 1.495640 2 C px - 32 -1.287037 6 C py 7 1.191163 1 C px - 6 1.095726 1 C s 37 1.054818 8 H s - 15 1.037868 2 C s 35 -1.033978 7 H s + 17 1.943837 2 C py 45 -1.729459 10 C s + 47 1.580769 10 C py 16 1.495610 2 C px + 32 -1.287063 6 C py 7 1.191165 1 C px + 6 1.095706 1 C s 37 1.054869 8 H s + 15 1.037775 2 C s 35 -1.034036 7 H s - Vector 28 Occ=0.000000D+00 E= 4.393509D-01 + Vector 28 Occ=0.000000D+00 E= 4.393480D-01 MO Center= 1.0D+00, -5.2D-01, 3.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.846242 6 C s 16 -2.514343 2 C px - 31 -2.479689 6 C px 15 -2.132114 2 C s - 17 1.616799 2 C py 32 1.117086 6 C py - 18 -1.046530 2 C pz 33 -0.888330 6 C pz - 46 0.880840 10 C px 8 -0.858798 1 C py + 30 2.846269 6 C s 16 -2.514342 2 C px + 31 -2.479717 6 C px 15 -2.132208 2 C s + 17 1.616740 2 C py 32 1.117068 6 C py + 18 -1.046562 2 C pz 33 -0.888404 6 C pz + 46 0.880822 10 C px 8 -0.858793 1 C py - Vector 29 Occ=0.000000D+00 E= 6.444135D-01 + Vector 29 Occ=0.000000D+00 E= 6.444143D-01 MO Center= -5.3D-01, 9.4D-02, -1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.612921 1 C py 46 -0.579933 10 C px - 4 -0.466141 1 C py 42 0.452269 10 C px - 9 -0.381756 1 C pz 23 0.383049 5 H s - 47 -0.371985 10 C py 15 -0.347835 2 C s - 51 0.313281 12 H s 43 0.297839 10 C py + 8 0.612872 1 C py 46 -0.579872 10 C px + 4 -0.466132 1 C py 42 0.452259 10 C px + 9 -0.381733 1 C pz 23 0.383052 5 H s + 47 -0.371967 10 C py 15 -0.347827 2 C s + 51 0.313277 12 H s 43 0.297833 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.837131D-01 + MO Center= -2.6D-01, -4.2D-01, 5.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.910057 1 C px 3 -0.648048 1 C px + 16 0.561302 2 C px 32 -0.494920 6 C py + 46 -0.494105 10 C px 47 0.349087 10 C py + 6 0.316820 1 C s 43 -0.304139 10 C py + 34 -0.299477 7 H s 31 -0.291515 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.188049D-01 + MO Center= -1.9D-01, -5.2D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.662446 1 C pz 8 0.620429 1 C py + 7 0.464657 1 C px 33 0.440799 6 C pz + 14 -0.407997 2 C pz 29 -0.386892 6 C pz + 5 -0.381966 1 C pz 19 0.381520 3 H s + 16 0.377867 2 C px 28 -0.340468 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.260340D-01 + MO Center= 2.5D-01, 3.3D-01, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.944293 10 C py 16 -0.755075 2 C px + 15 0.559522 2 C s 43 -0.535903 10 C py + 7 -0.516562 1 C px 30 0.469121 6 C s + 44 0.449965 10 C pz 29 -0.441434 6 C pz + 9 0.429586 1 C pz 17 0.384296 2 C py + + Vector 33 Occ=0.000000D+00 E= 7.787604D-01 + MO Center= 2.4D-01, 3.0D-01, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.859580 10 C pz 47 0.774192 10 C py + 18 -0.736844 2 C pz 44 -0.654287 10 C pz + 33 0.646503 6 C pz 29 -0.518339 6 C pz + 8 -0.477232 1 C py 30 0.426986 6 C s + 17 0.353624 2 C py 9 -0.340836 1 C pz + + Vector 34 Occ=0.000000D+00 E= 8.067691D-01 + MO Center= 1.1D-01, 9.4D-02, -1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.002016 2 C px 9 0.984697 1 C pz + 18 -0.923388 2 C pz 30 0.904419 6 C s + 45 -0.568574 10 C s 32 -0.550209 6 C py + 17 0.514943 2 C py 28 0.489772 6 C py + 6 -0.459045 1 C s 38 0.435080 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.204930D-01 + MO Center= 5.6D-01, 3.4D-01, 4.4D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.676169 10 C py 39 0.658984 9 H s + 33 -0.608193 6 C pz 48 0.572317 10 C pz + 17 0.508159 2 C py 29 0.468715 6 C pz + 13 -0.412998 2 C py 44 -0.407663 10 C pz + 49 -0.399790 11 H s 18 0.330665 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.614741D-01 + MO Center= 6.0D-01, -5.6D-01, 4.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.917506 2 C pz 17 0.900948 2 C py + 47 0.746004 10 C py 34 0.642361 7 H s + 31 -0.514299 6 C px 14 0.507707 2 C pz + 13 -0.453259 2 C py 7 0.442677 1 C px + 36 0.425805 8 H s 45 -0.426734 10 C s + + Vector 37 Occ=0.000000D+00 E= 8.674080D-01 + MO Center= 3.1D-01, -3.0D-01, 2.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.865574 2 C px 7 0.783933 1 C px + 12 -0.671061 2 C px 17 0.541127 2 C py + 36 -0.513893 8 H s 31 0.476557 6 C px + 18 -0.472874 2 C pz 48 -0.471232 10 C pz + 33 0.395900 6 C pz 39 -0.395145 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.127454D-01 + MO Center= -2.8D-01, -2.0D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.534862 2 C py 8 -1.192534 1 C py + 48 -0.823427 10 C pz 7 0.689063 1 C px + 30 0.687089 6 C s 22 0.681936 4 H s + 16 -0.654669 2 C px 39 -0.657403 9 H s + 9 -0.639803 1 C pz 45 -0.624369 10 C s + + Vector 39 Occ=0.000000D+00 E= 9.819763D-01 + MO Center= 5.8D-01, 4.8D-01, -3.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.365098 10 C px 16 -1.100784 2 C px + 52 -1.043226 12 H s 37 -0.825157 8 H s + 6 -0.764957 1 C s 32 0.710888 6 C py + 39 0.660406 9 H s 42 -0.626419 10 C px + 18 0.620826 2 C pz 31 0.616385 6 C px + + Vector 40 Occ=0.000000D+00 E= 1.001951D+00 + MO Center= -7.4D-01, -5.1D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.072305 1 C pz 8 1.054555 1 C py + 24 0.950684 5 H s 20 -0.807029 3 H s + 17 -0.705747 2 C py 45 0.690751 10 C s + 30 -0.685495 6 C s 7 -0.665278 1 C px + 18 0.613220 2 C pz 5 0.572859 1 C pz + + Vector 41 Occ=0.000000D+00 E= 1.022850D+00 + MO Center= -1.8D-01, 6.4D-01, 5.9D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.069500 11 H s 46 0.983788 10 C px + 49 -0.760205 11 H s 16 -0.749796 2 C px + 32 0.646730 6 C py 18 -0.570586 2 C pz + 35 0.538576 7 H s 6 -0.528327 1 C s + 52 -0.514090 12 H s 39 -0.494744 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.063959D+00 + MO Center= 5.0D-01, -2.2D-01, 2.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.194805 8 H s 32 1.136544 6 C py + 35 1.077633 7 H s 46 -0.865470 10 C px + 31 0.856397 6 C px 22 0.802321 4 H s + 50 -0.750338 11 H s 52 0.732314 12 H s + 8 -0.656790 1 C py 28 -0.563926 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.077885D+00 + MO Center= -7.3D-01, -5.4D-01, -2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.134148 3 H s 22 -0.862274 4 H s + 19 -0.729528 3 H s 21 0.629690 4 H s + 37 -0.627940 8 H s 35 0.607896 7 H s + 39 -0.599156 9 H s 9 0.530328 1 C pz + 32 0.502961 6 C py 16 -0.488684 2 C px + + Vector 44 Occ=0.000000D+00 E= 1.090454D+00 + MO Center= -8.0D-01, -6.6D-01, 2.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.902656 5 H s 46 0.758382 10 C px + 24 -0.748074 5 H s 31 -0.526775 6 C px + 21 -0.514099 4 H s 32 -0.505642 6 C py + 22 0.424320 4 H s 19 -0.378557 3 H s + 51 -0.366140 12 H s 20 0.337037 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.135773D+00 + MO Center= -9.6D-01, -2.1D-01, 1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.052111 5 H s 17 0.860553 2 C py + 47 0.732390 10 C py 46 0.709062 10 C px + 49 0.643224 11 H s 23 -0.623380 5 H s + 6 -0.617230 1 C s 7 0.592148 1 C px + 50 -0.589538 11 H s 22 0.580903 4 H s + + Vector 46 Occ=0.000000D+00 E= 1.139147D+00 + MO Center= 1.0D+00, 2.7D-01, 5.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.113679 10 C py 31 -1.052908 6 C px + 17 1.041187 2 C py 35 0.962836 7 H s + 52 -0.941246 12 H s 16 -0.787915 2 C px + 37 0.776077 8 H s 32 0.725595 6 C py + 51 0.709838 12 H s 33 -0.686334 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.211178D+00 + MO Center= 1.9D-01, 2.9D-01, -2.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.971565 2 C px 30 -1.850819 6 C s + 31 1.168017 6 C px 45 1.172946 10 C s + 17 -1.134498 2 C py 46 -0.974502 10 C px + 18 0.836973 2 C pz 15 0.807790 2 C s + 6 0.758546 1 C s 8 0.666859 1 C py + + Vector 48 Occ=0.000000D+00 E= 1.453650D+00 + MO Center= 4.4D-01, -4.3D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.652171 6 C s 16 -1.388599 2 C px + 26 -1.285423 6 C s 11 -0.873910 2 C s + 15 0.696389 2 C s 37 -0.691917 8 H s + 2 -0.641596 1 C s 35 -0.581662 7 H s + 7 -0.553446 1 C px 45 0.486490 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.493113D+00 + MO Center= 7.2D-01, -5.0D-01, 2.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.434790 2 C py 45 -2.341865 10 C s + 32 -2.083754 6 C py 16 2.050953 2 C px + 6 1.610425 1 C s 18 -1.488880 2 C pz + 31 -1.438125 6 C px 33 1.048969 6 C pz + 35 -0.834562 7 H s 7 0.756506 1 C px + + Vector 50 Occ=0.000000D+00 E= 1.769591D+00 + MO Center= 2.0D-01, 6.2D-02, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.602326 1 C s 45 2.536654 10 C s + 30 -2.309907 6 C s 16 1.317395 2 C px + 41 -1.318461 10 C s 2 -1.114593 1 C s + 26 0.996042 6 C s 32 -0.687029 6 C py + 52 -0.518802 12 H s 24 -0.492683 5 H s + + Vector 51 Occ=0.000000D+00 E= 1.835831D+00 + MO Center= 4.4D-01, 1.2D-01, 9.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.041829 2 C s 30 -3.382516 6 C s + 45 -2.996521 10 C s 11 -1.655548 2 C s + 16 1.545538 2 C px 41 0.986107 10 C s + 26 0.849303 6 C s 31 0.781728 6 C px + 32 -0.723488 6 C py 47 0.685144 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.044338D+00 + MO Center= -6.7D-01, -2.2D-01, -1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.703692 1 C s 45 -2.553044 10 C s + 15 -1.970990 2 C s 17 1.847187 2 C py + 2 -1.658349 1 C s 16 1.510329 2 C px + 41 1.101463 10 C s 7 0.906553 1 C px + 11 0.794494 2 C s 47 0.752239 10 C py center of mass -------------- - x = 0.13693279 y = -0.19506581 z = 0.07320830 + x = 0.13693799 y = -0.19506826 z = 0.07320365 moments of inertia (a.u.) ------------------ - 199.909050030270 -22.109186049083 -16.282854347106 - -22.109186049083 234.030272687262 63.271694354229 - -16.282854347106 63.271694354229 343.279888107693 + 199.909162271524 -22.109344334480 -16.283702301608 + -22.109344334480 234.030043508501 63.271563898832 + -16.283702301608 63.271563898832 343.278886538707 Multipole analysis of the density --------------------------------- @@ -19989,19 +30068,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.225099 -1.835558 -1.835558 3.446018 - 1 0 1 0 0.115122 3.118824 3.118824 -6.122525 - 1 0 0 1 -0.046933 -0.948498 -0.948498 1.850063 + 1 1 0 0 -0.225021 -1.835586 -1.835586 3.446151 + 1 0 1 0 0.115117 3.118853 3.118853 -6.122588 + 1 0 0 1 -0.046878 -0.948411 -0.948411 1.849944 - 2 2 0 0 -19.446133 -71.121378 -71.121378 122.796622 - 2 1 1 0 0.611628 -7.029046 -7.029046 14.669720 - 2 1 0 1 -0.208948 -4.940114 -4.940114 9.671281 - 2 0 2 0 -19.461302 -60.498032 -60.498032 101.534762 - 2 0 1 1 -0.083820 19.780258 19.780258 -39.644336 - 2 0 0 2 -20.814532 -27.013344 -27.013344 33.212156 + 2 2 0 0 -19.445574 -71.120905 -71.120905 122.796236 + 2 1 1 0 0.611537 -7.029117 -7.029117 14.669772 + 2 1 0 1 -0.208890 -4.940298 -4.940298 9.671707 + 2 0 2 0 -19.460885 -60.497746 -60.497746 101.534606 + 2 0 1 1 -0.083963 19.780091 19.780091 -39.644146 + 2 0 0 2 -20.814539 -27.013468 -27.013468 33.212398 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -20022,28 +30162,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.278539 -1.515374 0.320156 -0.003986 -0.004108 -0.005632 - 2 C 0.265505 -0.212714 0.155536 -0.009911 0.031173 -0.060579 - 3 H -2.900111 -2.125802 -1.531374 0.003026 0.002241 0.010301 - 4 H -3.711232 -0.246327 1.058305 0.005346 -0.005625 -0.002756 - 5 H -2.195206 -3.159067 1.536416 -0.001916 0.006038 -0.003831 - 6 C 2.390749 -1.319964 0.927689 -0.004663 -0.002970 -0.016511 - 7 H 2.384568 -2.967033 2.113457 -0.000115 0.014143 0.005617 - 8 H 4.186752 -0.338616 0.784094 -0.000929 -0.000306 -0.000213 - 9 H 0.319204 0.812447 -2.965095 0.019504 -0.076220 -0.010929 - 10 C 0.328448 2.247544 -1.027152 -0.017254 0.032070 0.068957 - 11 H -1.069835 3.583947 -0.330893 0.011797 0.002526 0.019899 - 12 H 2.194899 3.120972 -1.072219 -0.000900 0.001040 -0.004323 + 1 C -2.278529 -1.515373 0.320145 -0.003981 -0.004105 -0.005635 + 2 C 0.265522 -0.212741 0.155508 -0.009894 0.031156 -0.060571 + 3 H -2.900121 -2.125799 -1.531379 0.003026 0.002241 0.010303 + 4 H -3.711223 -0.246328 1.058314 0.005342 -0.005625 -0.002755 + 5 H -2.195201 -3.159068 1.536405 -0.001917 0.006037 -0.003831 + 6 C 2.390749 -1.319951 0.927708 -0.004675 -0.002962 -0.016513 + 7 H 2.384560 -2.967016 2.113454 -0.000114 0.014147 0.005615 + 8 H 4.186741 -0.338619 0.784110 -0.000932 -0.000310 -0.000213 + 9 H 0.319191 0.812433 -2.965106 0.019505 -0.076219 -0.010930 + 10 C 0.328448 2.247545 -1.027156 -0.017252 0.032063 0.068951 + 11 H -1.069832 3.583965 -0.330849 0.011791 0.002534 0.019902 + 12 H 2.194897 3.120967 -1.072235 -0.000899 0.001042 -0.004323 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.11 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.12 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.31231172235763 + neb: final energy -156.31230927174047 neb: running bead 9 NWChem DFT Module @@ -20053,6 +30193,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -20069,9 +30219,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -20100,7 +30250,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -20112,315 +30262,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 126.3 - Time prior to 1st pass: 126.3 + Time after variat. SCF: 22.9 + Time prior to 1st pass: 22.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215997 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.931D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151894 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3584579630 -2.77D+02 1.07D-04 3.12D-05 127.1 - d= 0,ls=0.0,diis 2 -156.3584631489 -5.19D-06 3.17D-05 1.17D-06 127.4 - d= 0,ls=0.0,diis 3 -156.3584630759 7.30D-08 2.08D-05 1.80D-06 127.8 - d= 0,ls=0.0,diis 4 -156.3584633018 -2.26D-07 5.17D-06 8.43D-08 128.1 - d= 0,ls=0.0,diis 5 -156.3584633127 -1.09D-08 1.11D-06 5.60D-09 128.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3584633134 -7.01D-10 1.93D-07 5.34D-11 128.8 - d= 0,ls=0.0,diis 7 -156.3584633135 -8.70D-12 8.95D-08 7.20D-12 129.3 + d= 0,ls=0.0,diis 1 -156.3584571970 -2.77D+02 1.06D-04 3.11D-05 23.0 + d= 0,ls=0.0,diis 2 -156.3584624086 -5.21D-06 2.62D-05 8.41D-07 23.0 + d= 0,ls=0.0,diis 3 -156.3584623901 1.85D-08 1.68D-05 1.08D-06 23.1 + d= 0,ls=0.0,diis 4 -156.3584625219 -1.32D-07 4.90D-06 7.05D-08 23.1 - Total DFT energy = -156.358463313458 - One electron energy = -446.645930369400 - Coulomb energy = 194.600667127310 - Exchange-Corr. energy = -24.609450535921 - Nuclear repulsion energy = 120.296250464553 + Total DFT energy = -156.358462521916 + One electron energy = -446.645566930280 + Coulomb energy = 194.600258725708 + Exchange-Corr. energy = -24.609433209416 + Nuclear repulsion energy = 120.296278892072 - Numeric. integr. density = 32.000015928697 + Numeric. integr. density = 32.000015928313 - Total iterative time = 3.0s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012606D+01 + MO Center= 1.6D-01, -1.4D-01, 8.8D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985203 2 C s 11 0.110337 2 C s + 15 -0.096660 2 C s 30 0.033522 6 C s + 40 -0.030672 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011501D+01 + MO Center= 1.8D-01, 1.1D+00, -6.1D-01, r^2= 6.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983007 10 C s 41 0.112512 10 C s + 45 -0.095684 10 C s 1 -0.076336 1 C s + 10 0.028566 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011148D+01 + MO Center= -1.2D+00, -8.1D-01, 1.7D-01, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.983058 1 C s 2 0.112138 1 C s + 6 -0.094401 1 C s 40 0.074859 10 C s + 10 0.025844 2 C s + Vector 4 Occ=2.000000D+00 E=-1.009557D+01 MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985258 6 C s + 25 0.985258 6 C s 26 0.106601 6 C s + 30 -0.081475 6 C s - Vector 5 Occ=2.000000D+00 E=-8.109490D-01 + Vector 5 Occ=2.000000D+00 E=-8.109557D-01 MO Center= 1.2D-01, -6.1D-02, 1.9D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.334090 2 C s 45 0.259736 10 C s - 6 0.219245 1 C s 30 0.185926 6 C s - 11 0.171097 2 C s 10 -0.163301 2 C s + 15 0.334102 2 C s 45 0.259727 10 C s + 6 0.219233 1 C s 30 0.185929 6 C s + 11 0.171102 2 C s 10 -0.163304 2 C s + 26 0.107660 6 C s 40 -0.108149 10 C s + 41 0.106548 10 C s 25 -0.097286 6 C s - Vector 6 Occ=2.000000D+00 E=-6.939126D-01 + Vector 6 Occ=2.000000D+00 E=-6.939131D-01 MO Center= -5.7D-01, -9.8D-02, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.510253 1 C s 45 -0.414469 10 C s + 6 0.510250 1 C s 45 -0.414467 10 C s 1 -0.166229 1 C s 2 0.156780 1 C s + 40 0.134560 10 C s 41 -0.126408 10 C s + 13 -0.112090 2 C py 23 0.101346 5 H s + 19 0.095370 3 H s 21 0.093813 4 H s - Vector 7 Occ=2.000000D+00 E=-6.768572D-01 + Vector 7 Occ=2.000000D+00 E=-6.768616D-01 MO Center= 5.1D-01, -2.0D-01, 1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.418996 6 C s 45 -0.325193 10 C s - 6 -0.223971 1 C s 26 0.176871 6 C s - 25 -0.168328 6 C s 12 0.155055 2 C px + 30 0.418989 6 C s 45 -0.325195 10 C s + 6 -0.223975 1 C s 26 0.176870 6 C s + 25 -0.168326 6 C s 12 0.155061 2 C px + 40 0.105867 10 C s 41 -0.101774 10 C s + 34 0.100113 7 H s 13 -0.099221 2 C py - Vector 8 Occ=2.000000D+00 E=-5.186556D-01 + Vector 8 Occ=2.000000D+00 E=-5.186587D-01 MO Center= 4.2D-01, -1.8D-01, 1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.467754 2 C s 30 -0.267958 6 C s - 45 -0.220764 10 C s 6 -0.181572 1 C s - 27 -0.174309 6 C px 43 -0.159609 10 C py + 15 0.467756 2 C s 30 -0.267963 6 C s + 45 -0.220770 10 C s 6 -0.181579 1 C s + 27 -0.174310 6 C px 43 -0.159606 10 C py + 3 0.146460 1 C px 11 0.134898 2 C s + 10 -0.132076 2 C s 36 -0.124469 8 H s - Vector 9 Occ=2.000000D+00 E=-4.536293D-01 + Vector 9 Occ=2.000000D+00 E=-4.536322D-01 MO Center= 1.1D-01, 1.4D-01, -3.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.196334 10 C py 49 0.170102 11 H s + 43 0.196337 10 C py 49 0.170097 11 H s + 28 -0.139190 6 C py 14 0.133990 2 C pz + 50 0.132287 11 H s 3 0.129941 1 C px + 47 0.129486 10 C py 27 -0.126479 6 C px + 5 0.125731 1 C pz 42 -0.120983 10 C px - Vector 10 Occ=2.000000D+00 E=-4.469969D-01 + Vector 10 Occ=2.000000D+00 E=-4.469998D-01 MO Center= 3.0D-01, -1.6D-01, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.199447 2 C px 42 0.196741 10 C px - 27 -0.178014 6 C px 4 -0.175559 1 C py - 30 -0.150323 6 C s + 12 0.199463 2 C px 42 0.196738 10 C px + 27 -0.178012 6 C px 4 -0.175545 1 C py + 30 -0.150328 6 C s 51 0.149112 12 H s + 46 0.142881 10 C px 16 0.140405 2 C px + 23 0.137141 5 H s 8 -0.123013 1 C py - Vector 11 Occ=2.000000D+00 E=-4.379572D-01 + Vector 11 Occ=2.000000D+00 E=-4.379586D-01 MO Center= -1.1D-01, -3.5D-02, -8.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.220029 10 C pz 28 0.170912 6 C py - 13 0.154350 2 C py 38 -0.153529 9 H s - 48 0.154213 10 C pz + 44 0.220032 10 C pz 28 0.170901 6 C py + 13 0.154358 2 C py 38 -0.153526 9 H s + 48 0.154216 10 C pz 21 0.149338 4 H s + 4 0.142514 1 C py 39 -0.141064 9 H s + 3 -0.130673 1 C px 22 0.129623 4 H s - Vector 12 Occ=2.000000D+00 E=-3.932251D-01 + Vector 12 Occ=2.000000D+00 E=-3.932250D-01 MO Center= -8.5D-01, -1.6D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.294621 1 C pz 9 0.233493 1 C pz - 19 -0.203647 3 H s 20 -0.185491 3 H s - 44 -0.153821 10 C pz + 5 0.294622 1 C pz 9 0.233497 1 C pz + 19 -0.203648 3 H s 20 -0.185492 3 H s + 44 -0.153815 10 C pz 21 0.143660 4 H s + 43 -0.144014 10 C py 49 -0.139483 11 H s + 22 0.127421 4 H s 48 -0.127849 10 C pz Vector 13 Occ=2.000000D+00 E=-3.695529D-01 MO Center= -3.9D-01, -4.9D-01, 2.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.238315 1 C py 23 -0.210857 5 H s - 24 -0.199592 5 H s 8 0.194099 1 C py - 27 -0.168923 6 C px 42 0.161811 10 C px + 4 0.238321 1 C py 23 -0.210860 5 H s + 24 -0.199595 5 H s 8 0.194106 1 C py + 27 -0.168925 6 C px 42 0.161794 10 C px + 5 -0.139171 1 C pz 21 0.133487 4 H s + 3 -0.132606 1 C px 22 0.129196 4 H s - Vector 14 Occ=2.000000D+00 E=-3.515403D-01 + Vector 14 Occ=2.000000D+00 E=-3.515430D-01 MO Center= 1.1D-01, 4.1D-01, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.254638 2 C px 42 -0.246349 10 C px - 3 -0.221863 1 C px 46 -0.207237 10 C px - 52 -0.186301 12 H s 27 -0.179200 6 C px - 51 -0.177537 12 H s 7 -0.173271 1 C px - 16 0.159353 2 C px + 12 0.254633 2 C px 42 -0.246362 10 C px + 3 -0.221859 1 C px 46 -0.207247 10 C px + 52 -0.186312 12 H s 27 -0.179187 6 C px + 51 -0.177549 12 H s 7 -0.173267 1 C px + 16 0.159348 2 C px 39 0.133720 9 H s - Vector 15 Occ=2.000000D+00 E=-3.337664D-01 + Vector 15 Occ=2.000000D+00 E=-3.337694D-01 MO Center= 4.1D-01, -1.4D-01, 9.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.261460 2 C py 44 0.201473 10 C pz - 43 -0.196996 10 C py 17 0.186057 2 C py - 35 0.179536 7 H s 34 0.163533 7 H s - 28 -0.162180 6 C py 48 0.158832 10 C pz + 13 0.261462 2 C py 44 0.201478 10 C pz + 43 -0.196992 10 C py 17 0.186063 2 C py + 35 0.179534 7 H s 34 0.163533 7 H s + 28 -0.162181 6 C py 48 0.158835 10 C pz + 3 -0.145798 1 C px 37 -0.142384 8 H s - Vector 16 Occ=2.000000D+00 E=-2.363150D-01 + Vector 16 Occ=2.000000D+00 E=-2.363212D-01 MO Center= 6.2D-01, -3.7D-01, 2.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.314121 6 C pz 18 0.293978 2 C pz - 14 0.285162 2 C pz 29 0.285022 6 C pz - 32 0.207981 6 C py 28 0.197134 6 C py - 39 0.153685 9 H s + 33 0.314112 6 C pz 18 0.293980 2 C pz + 14 0.285167 2 C pz 29 0.285016 6 C pz + 32 0.207980 6 C py 28 0.197135 6 C py + 39 0.153689 9 H s 20 0.125418 3 H s + 17 0.112850 2 C py 22 -0.113223 4 H s - Vector 17 Occ=0.000000D+00 E= 4.033005D-02 + Vector 17 Occ=0.000000D+00 E= 4.032474D-02 MO Center= 5.2D-01, -3.8D-01, 2.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.577832 2 C pz 33 -0.530188 6 C pz - 32 -0.349095 6 C py 14 0.338028 2 C pz - 20 0.318943 3 H s 29 -0.280301 6 C pz - 17 0.269206 2 C py 39 0.262032 9 H s - 50 -0.240543 11 H s 22 -0.227913 4 H s + 18 0.577831 2 C pz 33 -0.530195 6 C pz + 32 -0.349096 6 C py 14 0.338032 2 C pz + 20 0.318923 3 H s 29 -0.280307 6 C pz + 17 0.269203 2 C py 39 0.262005 9 H s + 50 -0.240545 11 H s 22 -0.227913 4 H s Vector 18 Occ=0.000000D+00 E= 1.137418D-01 MO Center= -2.9D-01, 2.9D-01, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.305248 10 C s 6 1.083781 1 C s - 39 -0.919041 9 H s 50 -0.659146 11 H s - 20 -0.634956 3 H s 22 -0.610587 4 H s - 30 0.540359 6 C s 52 -0.506153 12 H s - 24 -0.476551 5 H s 48 -0.426929 10 C pz + 45 1.305248 10 C s 6 1.083751 1 C s + 39 -0.919070 9 H s 50 -0.659152 11 H s + 20 -0.634965 3 H s 22 -0.610568 4 H s + 30 0.540351 6 C s 52 -0.506128 12 H s + 24 -0.476522 5 H s 48 -0.426944 10 C pz - Vector 19 Occ=0.000000D+00 E= 1.475214D-01 + Vector 19 Occ=0.000000D+00 E= 1.475205D-01 MO Center= 2.7D-01, 1.0D-01, -1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.937441 12 H s 24 0.923843 5 H s - 39 -0.756013 9 H s 46 -0.747599 10 C px - 37 0.583414 8 H s 6 -0.493768 1 C s - 30 -0.469952 6 C s 31 -0.449127 6 C px - 35 0.437861 7 H s 50 -0.422034 11 H s + 52 0.937455 12 H s 24 0.923856 5 H s + 39 -0.755985 9 H s 46 -0.747593 10 C px + 37 0.583430 8 H s 6 -0.493815 1 C s + 30 -0.469970 6 C s 31 -0.449141 6 C px + 35 0.437884 7 H s 50 -0.422004 11 H s - Vector 20 Occ=0.000000D+00 E= 1.697346D-01 + Vector 20 Occ=0.000000D+00 E= 1.697332D-01 MO Center= 4.6D-01, -5.7D-01, 5.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.027980 7 H s 37 -0.886217 8 H s - 24 0.740139 5 H s 8 0.700864 1 C py - 32 0.660433 6 C py 22 -0.533321 4 H s - 52 -0.497708 12 H s 31 0.389374 6 C px - 6 0.383064 1 C s 33 -0.374077 6 C pz + 35 1.027970 7 H s 37 -0.886220 8 H s + 24 0.740106 5 H s 8 0.700854 1 C py + 32 0.660421 6 C py 22 -0.533338 4 H s + 52 -0.497666 12 H s 31 0.389368 6 C px + 6 0.383143 1 C s 33 -0.374072 6 C pz Vector 21 Occ=0.000000D+00 E= 1.804218D-01 MO Center= -8.4D-01, 9.8D-02, -2.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.653110 1 C s 22 -1.242872 4 H s - 45 -1.151337 10 C s 39 0.862741 9 H s - 52 0.771985 12 H s 20 -0.766728 3 H s - 7 -0.541327 1 C px 48 0.460170 10 C pz - 24 -0.368680 5 H s 46 -0.316521 10 C px + 6 1.653130 1 C s 22 -1.242847 4 H s + 45 -1.151323 10 C s 39 0.862706 9 H s + 52 0.772006 12 H s 20 -0.766759 3 H s + 7 -0.541329 1 C px 48 0.460155 10 C pz + 24 -0.368711 5 H s 46 -0.316529 10 C px - Vector 22 Occ=0.000000D+00 E= 1.892040D-01 + Vector 22 Occ=0.000000D+00 E= 1.892025D-01 MO Center= -4.7D-01, 4.1D-01, -2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.332187 11 H s 6 0.910508 1 C s - 20 -0.808956 3 H s 47 -0.736535 10 C py - 48 -0.692920 10 C pz 39 -0.635869 9 H s - 24 -0.628587 5 H s 30 -0.594724 6 C s - 45 -0.516520 10 C s 8 -0.482820 1 C py + 50 1.332222 11 H s 6 0.910435 1 C s + 20 -0.808924 3 H s 47 -0.736559 10 C py + 48 -0.692954 10 C pz 39 -0.635906 9 H s + 24 -0.628561 5 H s 30 -0.594618 6 C s + 45 -0.516555 10 C s 8 -0.482828 1 C py - Vector 23 Occ=0.000000D+00 E= 1.983693D-01 + Vector 23 Occ=0.000000D+00 E= 1.983692D-01 MO Center= 1.1D+00, -1.6D-01, 4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.779611 6 C s 45 -1.139941 10 C s - 37 -1.106165 8 H s 35 -1.024892 7 H s - 52 0.784013 12 H s 50 0.591668 11 H s - 6 -0.560440 1 C s 24 0.439234 5 H s - 16 -0.353903 2 C px 17 0.341677 2 C py + 30 1.779652 6 C s 45 -1.139941 10 C s + 37 -1.106171 8 H s 35 -1.024937 7 H s + 52 0.784020 12 H s 50 0.591609 11 H s + 6 -0.560531 1 C s 24 0.439242 5 H s + 16 -0.353927 2 C px 17 0.341669 2 C py - Vector 24 Occ=0.000000D+00 E= 2.087575D-01 + Vector 24 Occ=0.000000D+00 E= 2.087572D-01 MO Center= -1.2D+00, -3.3D-01, -3.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.399788 3 H s 9 1.164476 1 C pz - 22 -0.961660 4 H s 50 0.673667 11 H s - 39 -0.623070 9 H s 48 -0.523886 10 C pz - 24 -0.442501 5 H s 15 0.429439 2 C s - 45 -0.425988 10 C s 5 0.301328 1 C pz + 20 1.399796 3 H s 9 1.164496 1 C pz + 22 -0.961691 4 H s 50 0.673600 11 H s + 39 -0.623047 9 H s 48 -0.523870 10 C pz + 24 -0.442512 5 H s 15 0.429499 2 C s + 45 -0.425944 10 C s 5 0.301331 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.365494D-01 + Vector 25 Occ=0.000000D+00 E= 2.365489D-01 MO Center= 1.7D-01, -2.4D-01, 3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.088114 5 H s 52 -0.965744 12 H s - 46 0.845007 10 C px 35 -0.840085 7 H s - 50 0.722967 11 H s 37 0.711986 8 H s - 8 0.633341 1 C py 22 -0.632743 4 H s - 7 -0.583187 1 C px 45 0.527492 10 C s + 24 1.088133 5 H s 52 -0.965745 12 H s + 46 0.844997 10 C px 35 -0.840071 7 H s + 50 0.722940 11 H s 37 0.711972 8 H s + 8 0.633358 1 C py 22 -0.632749 4 H s + 7 -0.583191 1 C px 45 0.527533 10 C s - Vector 26 Occ=0.000000D+00 E= 2.587327D-01 + Vector 26 Occ=0.000000D+00 E= 2.587288D-01 MO Center= -2.9D-01, -6.8D-02, -4.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.932210 2 C s 45 -1.108612 10 C s - 6 -1.063784 1 C s 47 0.994976 10 C py - 7 -0.960582 1 C px 30 -0.766308 6 C s - 8 -0.668725 1 C py 16 -0.634092 2 C px - 31 0.408194 6 C px 48 -0.363587 10 C pz + 15 2.932190 2 C s 45 -1.108599 10 C s + 6 -1.063755 1 C s 47 0.994981 10 C py + 7 -0.960572 1 C px 30 -0.766346 6 C s + 8 -0.668719 1 C py 16 -0.634071 2 C px + 31 0.408181 6 C px 48 -0.363576 10 C pz - Vector 27 Occ=0.000000D+00 E= 3.481412D-01 + Vector 27 Occ=0.000000D+00 E= 3.481382D-01 MO Center= 2.9D-01, -2.8D-02, 3.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.872475 2 C py 45 -1.458484 10 C s - 16 1.393143 2 C px 47 1.318443 10 C py - 7 1.250935 1 C px 32 -1.226445 6 C py - 6 1.135702 1 C s 37 1.104380 8 H s - 35 -1.095950 7 H s 18 -0.756948 2 C pz + 17 1.872441 2 C py 45 -1.458431 10 C s + 16 1.393137 2 C px 47 1.318415 10 C py + 7 1.250941 1 C px 32 -1.226457 6 C py + 6 1.135698 1 C s 37 1.104405 8 H s + 35 -1.095979 7 H s 18 -0.756925 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.401978D-01 + Vector 28 Occ=0.000000D+00 E= 4.401962D-01 MO Center= 1.0D+00, -5.6D-01, 4.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.881737 6 C s 16 -2.538678 2 C px - 31 -2.446551 6 C px 15 -2.282271 2 C s - 17 1.397778 2 C py 18 -1.202241 2 C pz - 32 1.129440 6 C py 33 -1.081157 6 C pz - 8 -0.848371 1 C py 46 0.846840 10 C px + 30 2.881740 6 C s 16 -2.538666 2 C px + 31 -2.446555 6 C px 15 -2.282304 2 C s + 17 1.397749 2 C py 18 -1.202254 2 C pz + 32 1.129424 6 C py 33 -1.081190 6 C pz + 8 -0.848364 1 C py 46 0.846828 10 C px - Vector 29 Occ=0.000000D+00 E= 6.464820D-01 + Vector 29 Occ=0.000000D+00 E= 6.464816D-01 MO Center= -4.7D-01, 1.2D-01, -2.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.614161 1 C py 46 -0.615360 10 C px - 42 0.473323 10 C px 4 -0.466326 1 C py - 9 -0.380738 1 C pz 23 0.368911 5 H s - 47 -0.370456 10 C py 15 -0.365694 2 C s - 51 0.346615 12 H s 5 0.275058 1 C pz + 8 0.614130 1 C py 46 -0.615342 10 C px + 42 0.473322 10 C px 4 -0.466318 1 C py + 9 -0.380727 1 C pz 23 0.368910 5 H s + 47 -0.370448 10 C py 15 -0.365685 2 C s + 51 0.346615 12 H s 5 0.275056 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.888351D-01 + MO Center= -1.8D-01, -3.4D-01, 6.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.936589 1 C px 3 -0.632428 1 C px + 32 -0.543422 6 C py 16 0.500723 2 C px + 46 -0.442877 10 C px 47 0.413814 10 C py + 31 -0.366338 6 C px 43 -0.340903 10 C py + 34 -0.310947 7 H s 36 0.303870 8 H s + + Vector 31 Occ=0.000000D+00 E= 7.108278D-01 + MO Center= 3.1D-01, -3.4D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.663078 1 C pz 47 0.654408 10 C py + 29 -0.621897 6 C pz 33 0.566316 6 C pz + 14 -0.403154 2 C pz 5 -0.340065 1 C pz + 43 -0.302590 10 C py 16 -0.293325 2 C px + 17 0.283034 2 C py 19 0.276895 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.192466D-01 + MO Center= -2.0D-02, 9.4D-02, -2.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.823502 2 C px 47 -0.770517 10 C py + 7 0.674117 1 C px 8 0.639798 1 C py + 15 -0.600798 2 C s 43 0.524056 10 C py + 3 -0.472420 1 C px 30 -0.469634 6 C s + 48 0.469549 10 C pz 44 -0.419971 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.709779D-01 + MO Center= -1.1D-01, 2.0D-01, -6.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.941239 10 C pz 47 0.688682 10 C py + 9 -0.654166 1 C pz 44 -0.635033 10 C pz + 8 -0.499699 1 C py 18 -0.436485 2 C pz + 5 0.395315 1 C pz 33 0.376965 6 C pz + 19 -0.315623 3 H s 21 0.315721 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.249996D-01 + MO Center= 4.8D-01, -1.4D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.782749 6 C s 16 0.750956 2 C px + 17 -0.744951 2 C py 32 0.569885 6 C py + 48 -0.547111 10 C pz 28 -0.520577 6 C py + 33 0.506344 6 C pz 9 -0.482397 1 C pz + 47 -0.463471 10 C py 29 -0.448656 6 C pz + + Vector 35 Occ=0.000000D+00 E= 8.376770D-01 + MO Center= 3.9D-01, 2.8D-01, -9.3D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.978028 2 C px 30 -0.706988 6 C s + 13 -0.621069 2 C py 9 -0.610666 1 C pz + 17 0.523522 2 C py 47 0.518068 10 C py + 33 -0.508435 6 C pz 6 0.472161 1 C s + 18 0.470708 2 C pz 8 0.449540 1 C py + + Vector 36 Occ=0.000000D+00 E= 8.571745D-01 + MO Center= 9.4D-01, -4.1D-01, 4.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.722853 2 C px 36 -0.644665 8 H s + 12 -0.635672 2 C px 31 0.578904 6 C px + 7 0.554460 1 C px 34 -0.440525 7 H s + 33 0.437783 6 C pz 27 -0.376445 6 C px + 48 -0.301598 10 C pz 8 0.291686 1 C py + + Vector 37 Occ=0.000000D+00 E= 8.713613D-01 + MO Center= -5.4D-02, -5.6D-01, 3.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.492803 2 C pz 9 -0.822000 1 C pz + 17 -0.736195 2 C py 14 -0.700235 2 C pz + 47 -0.667928 10 C py 45 0.646379 10 C s + 30 -0.615768 6 C s 7 -0.550168 1 C px + 16 0.507002 2 C px 46 -0.488073 10 C px + + Vector 38 Occ=0.000000D+00 E= 9.270633D-01 + MO Center= -2.0D-01, -1.2D-01, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.213518 2 C py 8 -1.089631 1 C py + 48 -1.052863 10 C pz 16 -0.775689 2 C px + 7 0.691818 1 C px 9 -0.683292 1 C pz + 22 0.656041 4 H s 30 0.651016 6 C s + 47 -0.652545 10 C py 39 -0.586351 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.872875D-01 + MO Center= -5.2D-01, 2.0D-01, -4.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.119410 2 C px 30 -0.903268 6 C s + 46 -0.787957 10 C px 50 -0.731218 11 H s + 8 0.700395 1 C py 38 0.612226 9 H s + 52 0.522706 12 H s 22 -0.485420 4 H s + 32 -0.487015 6 C py 18 0.463580 2 C pz + + Vector 40 Occ=0.000000D+00 E= 9.919104D-01 + MO Center= 2.0D-01, 4.5D-02, -6.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.370601 10 C px 17 -1.031394 2 C py + 52 -0.891621 12 H s 9 -0.860549 1 C pz + 37 -0.769816 8 H s 8 0.740271 1 C py + 18 0.730347 2 C pz 45 0.733785 10 C s + 6 -0.703532 1 C s 16 -0.700139 2 C px + + Vector 41 Occ=0.000000D+00 E= 1.036973D+00 + MO Center= -4.9D-01, 3.1D-01, -4.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.798176 9 H s 18 0.654907 2 C pz + 50 -0.636530 11 H s 20 0.623077 3 H s + 38 -0.575878 9 H s 49 0.551050 11 H s + 21 0.477997 4 H s 5 -0.444417 1 C pz + 19 -0.443481 3 H s 31 0.434270 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.058119D+00 + MO Center= 9.5D-01, -4.2D-01, 4.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.402888 6 C py 37 -1.317490 8 H s + 35 1.273905 7 H s 31 0.975549 6 C px + 46 -0.810990 10 C px 28 -0.680280 6 C py + 52 0.631555 12 H s 33 -0.600210 6 C pz + 8 -0.551015 1 C py 22 0.551514 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.079514D+00 + MO Center= -9.0D-01, -1.8D-01, -5.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.117006 3 H s 39 -0.922479 9 H s + 22 -0.867327 4 H s 19 -0.750281 3 H s + 16 -0.621983 2 C px 38 0.563434 9 H s + 50 0.526781 11 H s 21 0.501134 4 H s + 48 -0.469177 10 C pz 9 0.458268 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.086015D+00 + MO Center= -6.4D-01, -2.4D-01, 2.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.807201 5 H s 24 -0.634639 5 H s + 22 0.586476 4 H s 21 -0.549163 4 H s + 46 0.551410 10 C px 32 -0.538465 6 C py + 49 0.519180 11 H s 51 -0.494657 12 H s + 31 -0.472251 6 C px 9 -0.415564 1 C pz + + Vector 45 Occ=0.000000D+00 E= 1.121822D+00 + MO Center= -6.3D-02, -4.2D-01, 2.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.083694 5 H s 23 -0.744467 5 H s + 35 -0.682233 7 H s 51 -0.650326 12 H s + 52 0.555858 12 H s 31 0.526507 6 C px + 37 -0.489943 8 H s 6 -0.479592 1 C s + 30 0.476270 6 C s 9 -0.418706 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.138836D+00 + MO Center= 2.2D-01, 5.5D-01, -1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.156214 10 C py 52 -1.046080 12 H s + 17 1.027316 2 C py 16 -0.888135 2 C px + 50 -0.702236 11 H s 31 -0.696207 6 C px + 18 -0.588380 2 C pz 37 0.574850 8 H s + 30 0.570139 6 C s 49 0.545489 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.177418D+00 + MO Center= -5.1D-02, -1.5D-01, -3.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.575244 2 C px 30 -1.581106 6 C s + 17 -1.292198 2 C py 31 1.275280 6 C px + 45 1.063532 10 C s 18 1.000384 2 C pz + 8 0.856910 1 C py 12 -0.612956 2 C px + 35 -0.583652 7 H s 15 0.573133 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431705D+00 + MO Center= 5.1D-01, -3.5D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.393284 6 C s 26 -1.278335 6 C s + 11 -0.931125 2 C s 15 0.904024 2 C s + 16 -0.779121 2 C px 35 -0.662267 7 H s + 37 -0.602055 8 H s 6 0.563479 1 C s + 2 -0.552526 1 C s 41 -0.492882 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509094D+00 + MO Center= 6.6D-01, -4.7D-01, 2.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.203919 2 C py 16 2.338758 2 C px + 32 -2.195092 6 C py 45 -1.745252 10 C s + 31 -1.450030 6 C px 6 1.413474 1 C s + 18 -1.368575 2 C pz 33 1.024347 6 C pz + 7 0.872268 1 C px 35 -0.750124 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.758336D+00 + MO Center= 3.8D-01, -2.5D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.496835 6 C s 6 -2.167239 1 C s + 45 -1.846683 10 C s 16 -1.646887 2 C px + 15 -1.498914 2 C s 26 -1.269137 6 C s + 2 1.020104 1 C s 41 0.980826 10 C s + 31 -0.831535 6 C px 11 0.657856 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.889690D+00 + MO Center= 1.9D-01, 3.6D-02, 5.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.187210 2 C s 45 -2.943831 10 C s + 30 -2.551376 6 C s 6 -2.068111 1 C s + 11 -1.656383 2 C s 41 1.040539 10 C s + 2 0.735083 1 C s 31 0.664998 6 C px + 47 0.631873 10 C py 16 0.609060 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.053518D+00 + MO Center= -5.6D-01, 5.3D-02, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.433861 1 C s 45 -3.874746 10 C s + 17 2.280301 2 C py 16 1.829745 2 C px + 2 -1.563363 1 C s 41 1.433298 10 C s + 47 0.936216 10 C py 7 0.849718 1 C px + 18 -0.822070 2 C pz 32 -0.749897 6 C py center of mass -------------- - x = 0.15561263 y = -0.22824879 z = 0.08319053 + x = 0.15561491 y = -0.22825002 z = 0.08318809 moments of inertia (a.u.) ------------------ - 208.263655579150 -23.936691794316 -21.311660198915 - -23.936691794316 242.775260294187 71.898181224452 - -21.311660198915 71.898181224452 340.000593456339 + 208.263738800595 -23.936767308657 -21.312064089139 + -23.936767308657 242.775164958409 71.898089285135 + -21.312064089139 71.898089285135 340.000061951459 Multipole analysis of the density --------------------------------- @@ -20429,19 +30837,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.173209 -2.047792 -2.047792 3.922375 - 1 0 1 0 0.074937 3.521833 3.521833 -6.968729 - 1 0 0 1 -0.065062 -1.084842 -1.084842 2.104621 + 1 1 0 0 -0.173168 -2.047801 -2.047801 3.922433 + 1 0 1 0 0.074912 3.521836 3.521836 -6.968761 + 1 0 0 1 -0.065042 -1.084800 -1.084800 2.104559 - 2 2 0 0 -19.244740 -70.628361 -70.628361 122.011981 - 2 1 1 0 0.474824 -7.469912 -7.469912 15.414648 - 2 1 0 1 -0.001899 -6.476786 -6.476786 12.951674 - 2 0 2 0 -19.489474 -60.471431 -60.471431 101.453387 - 2 0 1 1 -0.404331 22.540623 22.540623 -45.485578 - 2 0 0 2 -20.480986 -29.953908 -29.953908 39.426831 + 2 2 0 0 -19.244421 -70.628103 -70.628103 122.011784 + 2 1 1 0 0.474772 -7.469950 -7.469950 15.414672 + 2 1 0 1 -0.001856 -6.476866 -6.476866 12.951877 + 2 0 2 0 -19.489288 -60.471296 -60.471296 101.453304 + 2 0 1 1 -0.404419 22.540525 22.540525 -45.485469 + 2 0 0 2 -20.480889 -29.953930 -29.953930 39.426971 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -20462,48 +30931,74 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.252542 -1.561945 0.333322 -0.002794 -0.002616 -0.002872 - 2 C 0.301460 -0.274888 0.167600 -0.004957 0.012856 -0.031718 - 3 H -2.922063 -2.086536 -1.541355 0.001866 0.001076 0.006026 - 4 H -3.657784 -0.295774 1.153639 0.002942 -0.003195 -0.001717 - 5 H -2.162491 -3.261089 1.486112 -0.001063 0.003632 -0.001974 - 6 C 2.394700 -1.310311 1.097711 -0.003465 -0.001549 -0.009181 - 7 H 2.360363 -3.010589 2.222388 -0.000448 0.007843 0.002833 - 8 H 4.204510 -0.354522 0.958990 -0.000504 -0.000181 -0.000118 - 9 H 0.044929 1.294434 -3.116977 0.009820 -0.038969 -0.006145 - 10 C 0.357817 2.177397 -1.171493 -0.007174 0.019198 0.035618 - 11 H -0.993204 3.538289 -0.407879 0.006749 0.001649 0.012104 - 12 H 2.239508 3.025548 -1.213140 -0.000972 0.000257 -0.002857 + 1 C -2.252538 -1.561945 0.333317 -0.002791 -0.002614 -0.002873 + 2 C 0.301468 -0.274902 0.167587 -0.004949 0.012849 -0.031715 + 3 H -2.922068 -2.086534 -1.541357 0.001865 0.001075 0.006027 + 4 H -3.657780 -0.295775 1.153644 0.002940 -0.003195 -0.001717 + 5 H -2.162489 -3.261089 1.486107 -0.001064 0.003632 -0.001973 + 6 C 2.394699 -1.310305 1.097720 -0.003471 -0.001545 -0.009183 + 7 H 2.360359 -3.010581 2.222387 -0.000447 0.007844 0.002832 + 8 H 4.204506 -0.354523 0.958998 -0.000505 -0.000183 -0.000118 + 9 H 0.044923 1.294427 -3.116982 0.009820 -0.038970 -0.006148 + 10 C 0.357817 2.177397 -1.171495 -0.007173 0.019196 0.035619 + 11 H -0.993203 3.538298 -0.407857 0.006747 0.001653 0.012106 + 12 H 2.239508 3.025546 -1.213148 -0.000972 0.000258 -0.002857 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.21 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.35846331345843 - neb: sum0,sum0_old= 7.8696698121617489E-002 8.7985085137204364E-002 1 T 0.10000000000000002 + neb: final energy -156.35846252191646 + neb: sum0a,sum0b,sum0,sum0_old= 8.7966880432145220E-002 7.8675056809011309E-002 7.8675056809011309E-002 8.7966880432145220E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 222 5.9078676846445084E-002 neb: Path Energy # 1 - ---------------------------- - neb: 1 -156.37324321739513 - neb: 2 -156.35852037202568 - neb: 3 -156.31252969080384 - neb: 4 -156.24531184184588 - neb: 5 -156.18633077641732 - neb: 6 -156.18607779747202 - neb: 7 -156.24497875170715 - neb: 8 -156.31231172235763 - neb: 9 -156.35846331345843 - neb: 10 -156.37324274682101 + neb: ---------------------------- + neb: 1 -156.37324303279348 + neb: 2 -156.35852061319861 + neb: 3 -156.31253120430060 + neb: 4 -156.24531292093212 + neb: 5 -156.18633111100391 + neb: 6 -156.18607591528394 + neb: 7 -156.24497617563725 + neb: 8 -156.31230927174047 + neb: 9 -156.35846252191646 + neb: 10 -156.37324256572685 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : * + neb: : * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - 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energy= -156.18633077641732 -C -1.246233 -0.731182 0.147575 -C 0.079726 -0.005577 0.040350 -H -1.501425 -1.185132 -0.793444 -H -2.044229 -0.055917 0.414220 -H -1.211283 -1.514915 0.889110 -C 1.261440 -0.716604 0.219918 -H 1.297744 -1.500145 0.952613 -H 2.187878 -0.154708 0.148807 -H 0.597491 -0.339702 -1.332818 -C 0.123483 1.312931 -0.298918 -H -0.683016 1.970832 -0.049850 -H 1.093553 1.798270 -0.354012 +energy= -156.186331 +C -1.246231 -0.731183 0.147570 +C 0.079718 -0.005576 0.040334 +H -1.501422 -1.185133 -0.793445 +H -2.044224 -0.055916 0.414220 +H -1.211279 -1.514912 0.889112 +C 1.261437 -0.716605 0.219905 +H 1.297740 -1.500129 0.952628 +H 2.187872 -0.154707 0.148806 +H 0.597486 -0.339700 -1.332815 +C 0.123488 1.312931 -0.298908 +H -0.683006 1.970820 -0.049844 +H 1.093549 1.798261 -0.354010 12 - energy= -156.18607779747202 -C -1.233041 -0.754602 0.154763 -C 0.102359 -0.045806 0.052466 -H -1.512610 -1.165339 -0.799095 -H -2.017846 -0.080265 0.462322 -H -1.194791 -1.566578 0.864134 -C 1.262620 -0.710739 0.312504 -H 1.285928 -1.523544 1.007639 -H 2.197258 -0.162814 0.236401 -H 0.453710 -0.083503 -1.410471 -C 0.140515 1.274704 -0.381853 -H -0.644908 1.946636 -0.091059 -H 1.115933 1.750002 -0.424199 +energy= -156.186076 +C -1.233040 -0.754603 0.154759 +C 0.102355 -0.045812 0.052453 +H -1.512608 -1.165338 -0.799097 +H -2.017841 -0.080264 0.462323 +H -1.194787 -1.566575 0.864133 +C 1.262620 -0.710737 0.312501 +H 1.285922 -1.523529 1.007644 +H 2.197251 -0.162811 0.236402 +H 0.453706 -0.083505 -1.410472 +C 0.140519 1.274704 -0.381847 +H -0.644900 1.946629 -0.091046 +H 1.115931 1.749993 -0.424200 12 - energy= -156.24497875170715 -C -1.219393 -0.778018 0.162123 -C 0.121653 -0.079593 0.069609 -H -1.523551 -1.145272 -0.804823 -H -1.991152 -0.105084 0.510851 -H -1.178353 -1.618829 0.838799 -C 1.263364 -0.704179 0.401525 -H 1.274021 -1.546820 1.062550 -H 2.206368 -0.170957 0.324980 -H 0.311847 0.173434 -1.490136 -C 0.157657 1.230887 -0.463442 -H -0.605867 1.921539 -0.133271 -H 1.138532 1.701043 -0.495213 +energy= -156.244976 +C -1.219389 -0.778018 0.162118 +C 0.121657 -0.079604 0.069594 +H -1.523553 -1.145270 -0.804826 +H -1.991147 -0.105084 0.510854 +H -1.178350 -1.618828 0.838795 +C 1.263364 -0.704173 0.401530 +H 1.274016 -1.546808 1.062552 +H 2.206361 -0.170957 0.324986 +H 0.311841 0.173429 -1.490140 +C 0.157659 1.230888 -0.463440 +H -0.605862 1.921541 -0.133251 +H 1.138531 1.701037 -0.495219 12 - energy= -156.31231172235763 -C -1.205750 -0.801901 0.169419 -C 0.140499 -0.112563 0.082306 -H -1.534672 -1.124926 -0.810368 -H -1.963899 -0.130350 0.560031 -H -1.161652 -1.671706 0.813036 -C 1.265129 -0.698495 0.490911 -H 1.261859 -1.570085 1.118393 -H 2.215533 -0.179188 0.414925 -H 0.168915 0.429928 -1.569060 -C 0.173807 1.189349 -0.543545 -H -0.566132 1.896542 -0.175101 -H 1.161490 1.651547 -0.567394 +energy= -156.312309 +C -1.205745 -0.801901 0.169413 +C 0.140508 -0.112578 0.082292 +H -1.534677 -1.124924 -0.810370 +H -1.963894 -0.130351 0.560035 +H -1.161650 -1.671706 0.813030 +C 1.265129 -0.698488 0.490922 +H 1.261854 -1.570077 1.118391 +H 2.215527 -0.179189 0.414933 +H 0.168908 0.429921 -1.569066 +C 0.173807 1.189349 -0.543547 +H -0.566130 1.896552 -0.175078 +H 1.161489 1.651544 -0.567402 12 - energy= -156.35846331345843 -C -1.191994 -0.826545 0.176387 -C 0.159526 -0.145465 0.088690 -H -1.546289 -1.104147 -0.815650 -H -1.935615 -0.156517 0.610479 -H -1.144341 -1.725693 0.786416 -C 1.267220 -0.693387 0.580883 -H 1.249050 -1.593135 1.176037 -H 2.224930 -0.187605 0.507475 -H 0.023776 0.684984 -1.649433 -C 0.189349 1.152228 -0.619927 -H -0.525581 1.872381 -0.215840 -H 1.185096 1.601051 -0.641966 +energy= -156.358463 +C -1.191991 -0.826545 0.176384 +C 0.159530 -0.145472 0.088683 +H -1.546291 -1.104146 -0.815651 +H -1.935613 -0.156517 0.610482 +H -1.144339 -1.725693 0.786414 +C 1.267220 -0.693383 0.580888 +H 1.249047 -1.593130 1.176036 +H 2.224928 -0.187605 0.507479 +H 0.023772 0.684981 -1.649435 +C 0.189349 1.152228 -0.619928 +H -0.525580 1.872386 -0.215829 +H 1.185096 1.601049 -0.641970 12 - energy= -156.37324274682101 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -20643,14 +31138,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 222 5.9078964597258060E-002 @neb @neb NEB Method -@neb algorithm = 0 +@neb algorithm = 3 (QN Fixed Point - Damped Verlet) @neb maxiter = 10 @neb nbeads = 10 @neb nhist = 10 @neb natoms = 12 +@neb system type = 0 @neb stepsize = 0.100E+00 @neb trust = 0.100E+00 @neb kbeads = 0.100E+00 @@ -20658,17 +31153,20 @@ H 1.208645 1.550506 -0.716648 @neb Grms tolerance = 0.300E-03 @neb Xmax tolerance = 0.180E-03 @neb Xrms tolerance = 0.120E-03 +@neb First Replica = frozen +@neb Last Replica = frozen @neb @neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime @neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 1 -156.286507 -156.186331 -156.373243 -156.186078 0.59079 0.00779 0.00082 0.01150 1960.3 - ok +@neb 1 -156.286506 -156.186331 -156.373243 -156.186076 0.05908 0.01478 0.00156 0.00115 23.7 + - neb: iteration # 2 2 + it,converged= 1 F + neb: iteration # 2 neb: using fixed point - neb: ||,= 7.6521599880555763E-002 0.20585173269674883 - neb: running internal beads + neb: ||,= 7.6484031874914982E-002 0.20571566699618016 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -20678,6 +31176,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -20694,9 +31202,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -20725,7 +31233,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -20737,316 +31245,574 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 130.8 - Time prior to 1st pass: 130.8 + Time after variat. SCF: 24.0 + Time prior to 1st pass: 24.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215987 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.931D+05 #integrals = 8.781D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 2 moved= 2 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151823 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3593431853 -2.77D+02 2.58D-04 1.72D-04 131.8 - d= 0,ls=0.0,diis 2 -156.3593725621 -2.94D-05 5.97D-05 3.98D-06 132.2 - d= 0,ls=0.0,diis 3 -156.3593722787 2.83D-07 3.96D-05 6.79D-06 132.5 - d= 0,ls=0.0,diis 4 -156.3593731291 -8.50D-07 1.05D-05 2.94D-07 132.9 - d= 0,ls=0.0,diis 5 -156.3593731673 -3.83D-08 2.64D-06 2.76D-08 133.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3593731709 -3.50D-09 4.69D-07 3.58D-10 133.8 - d= 0,ls=0.0,diis 7 -156.3593731709 -5.64D-11 1.96D-07 3.27D-11 134.2 + d= 0,ls=0.0,diis 1 -156.3593423916 -2.77D+02 2.58D-04 1.72D-04 24.1 + d= 0,ls=0.0,diis 2 -156.3593716793 -2.93D-05 6.17D-05 4.20D-06 24.1 + d= 0,ls=0.0,diis 3 -156.3593713113 3.68D-07 4.14D-05 7.64D-06 24.2 + d= 0,ls=0.0,diis 4 -156.3593722754 -9.64D-07 1.02D-05 2.75D-07 24.2 + d= 0,ls=0.0,diis 5 -156.3593723115 -3.61D-08 2.59D-06 2.61D-08 24.2 - Total DFT energy = -156.359373170910 - One electron energy = -446.632599496462 - Coulomb energy = 194.594727453970 - Exchange-Corr. energy = -24.610005660722 - Nuclear repulsion energy = 120.288504532303 + Total DFT energy = -156.359372311470 + One electron energy = -446.632887821130 + Coulomb energy = 194.595103932862 + Exchange-Corr. energy = -24.610034963628 + Nuclear repulsion energy = 120.288446540426 - Numeric. integr. density = 32.000016174984 + Numeric. integr. density = 32.000016170085 - Total iterative time = 3.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012592D+01 + MO Center= 2.1D-02, 9.9D-02, 1.9D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985222 2 C s 11 0.110335 2 C s + 15 -0.096675 2 C s 45 0.033606 10 C s + 25 -0.029402 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011452D+01 + MO Center= 1.2D+00, -7.3D-01, -5.4D-02, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.981388 6 C s 26 0.112388 6 C s + 1 -0.095582 1 C s 30 -0.095693 6 C s + 10 0.026698 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011170D+01 + MO Center= -1.3D+00, -6.6D-01, 1.2D-01, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981356 1 C s 2 0.111884 1 C s + 6 -0.093996 1 C s 25 0.094115 6 C s + 10 0.027082 2 C s + Vector 4 Occ=2.000000D+00 E=-1.009561D+01 MO Center= 7.5D-02, 1.4D+00, -5.9D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985257 10 C s + 40 0.985257 10 C s 41 0.106619 10 C s + 45 -0.081604 10 C s - Vector 5 Occ=2.000000D+00 E=-8.107702D-01 + Vector 5 Occ=2.000000D+00 E=-8.107687D-01 MO Center= 8.2D-02, -5.6D-03, -1.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333962 2 C s 30 0.258364 6 C s - 6 0.220018 1 C s 45 0.186976 10 C s - 11 0.171100 2 C s 10 -0.163275 2 C s + 15 0.333958 2 C s 30 0.258364 6 C s + 6 0.220023 1 C s 45 0.186977 10 C s + 11 0.171099 2 C s 10 -0.163274 2 C s + 41 0.108166 10 C s 25 -0.107549 6 C s + 26 0.105931 6 C s 40 -0.097762 10 C s Vector 6 Occ=2.000000D+00 E=-6.936930D-01 MO Center= -3.0D-01, -5.9D-01, 3.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.510665 1 C s 30 -0.413634 6 C s - 1 -0.166312 1 C s 2 0.156867 1 C s - 12 -0.150608 2 C px + 6 0.510668 1 C s 30 -0.413630 6 C s + 1 -0.166313 1 C s 2 0.156868 1 C s + 12 -0.150606 2 C px 25 0.134325 6 C s + 26 -0.126143 6 C s 21 0.101375 4 H s + 19 0.095237 3 H s 23 0.093839 5 H s - Vector 7 Occ=2.000000D+00 E=-6.771095D-01 + Vector 7 Occ=2.000000D+00 E=-6.771094D-01 MO Center= 1.6D-01, 4.3D-01, -1.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.418486 10 C s 30 -0.328150 6 C s - 6 -0.222124 1 C s 13 0.202264 2 C py - 41 0.176536 10 C s 40 -0.168017 10 C s + 45 0.418487 10 C s 30 -0.328151 6 C s + 6 -0.222113 1 C s 13 0.202261 2 C py + 41 0.176537 10 C s 40 -0.168018 10 C s + 25 0.106893 6 C s 26 -0.102728 6 C s + 49 0.100052 11 H s 15 0.096880 2 C s - Vector 8 Occ=2.000000D+00 E=-5.184824D-01 + Vector 8 Occ=2.000000D+00 E=-5.184821D-01 MO Center= 1.0D-01, 3.7D-01, 2.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468102 2 C s 45 -0.268525 10 C s - 30 -0.219060 6 C s 43 -0.205602 10 C py - 6 -0.182434 1 C s 27 -0.156700 6 C px - 3 0.151374 1 C px + 15 0.468103 2 C s 45 -0.268514 10 C s + 30 -0.219062 6 C s 43 -0.205601 10 C py + 6 -0.182438 1 C s 27 -0.156698 6 C px + 3 0.151377 1 C px 11 0.135094 2 C s + 10 -0.132250 2 C s 51 -0.125194 12 H s - Vector 9 Occ=2.000000D+00 E=-4.532028D-01 + Vector 9 Occ=2.000000D+00 E=-4.532024D-01 MO Center= 2.4D-01, -8.4D-02, 4.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.208500 10 C px 29 -0.181196 6 C pz - 34 -0.167015 7 H s 12 0.165949 2 C px + 42 0.208504 10 C px 29 -0.181195 6 C pz + 34 -0.167007 7 H s 12 0.165941 2 C px + 4 -0.147171 1 C py 28 0.139448 6 C py + 33 -0.133788 6 C pz 35 -0.130319 7 H s + 46 0.129601 10 C px 16 0.124764 2 C px - Vector 10 Occ=2.000000D+00 E=-4.467642D-01 + Vector 10 Occ=2.000000D+00 E=-4.467643D-01 MO Center= 7.4D-02, 2.3D-01, 5.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.234527 2 C py 43 -0.235154 10 C py - 27 0.195660 6 C px 3 -0.181853 1 C px - 17 0.164897 2 C py + 13 0.234521 2 C py 43 -0.235156 10 C py + 27 0.195639 6 C px 3 -0.181862 1 C px + 17 0.164893 2 C py 45 -0.149714 10 C s + 36 0.148628 8 H s 21 0.136152 4 H s + 31 0.133830 6 C px 47 -0.130106 10 C py - Vector 11 Occ=2.000000D+00 E=-4.384274D-01 + Vector 11 Occ=2.000000D+00 E=-4.384287D-01 MO Center= 2.6D-02, -2.6D-01, -2.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.217020 6 C pz 5 0.182100 1 C pz - 42 0.177960 10 C px 33 0.159814 6 C pz - 38 -0.156029 9 H s + 29 0.217025 6 C pz 5 0.182091 1 C pz + 42 0.177956 10 C px 33 0.159818 6 C pz + 38 -0.156027 9 H s 23 0.147868 5 H s + 39 -0.142032 9 H s 9 0.131403 1 C pz + 24 0.128491 5 H s 12 0.123048 2 C px - Vector 12 Occ=2.000000D+00 E=-3.930484D-01 + Vector 12 Occ=2.000000D+00 E=-3.930486D-01 MO Center= -4.8D-01, -8.5D-01, -2.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.311308 1 C pz 9 0.246311 1 C pz - 29 -0.216797 6 C pz 19 -0.204078 3 H s - 20 -0.186180 3 H s 33 -0.181381 6 C pz + 5 0.311315 1 C pz 9 0.246317 1 C pz + 29 -0.216792 6 C pz 19 -0.204079 3 H s + 20 -0.186181 3 H s 33 -0.181378 6 C pz + 23 0.144228 5 H s 34 -0.139043 7 H s + 24 0.127998 5 H s 38 0.122825 9 H s - Vector 13 Occ=2.000000D+00 E=-3.694900D-01 + Vector 13 Occ=2.000000D+00 E=-3.694911D-01 MO Center= -6.0D-01, -1.2D-01, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.269358 1 C py 8 0.215072 1 C py - 21 0.209106 4 H s 22 0.197674 4 H s - 42 0.171250 10 C px 27 -0.165820 6 C px + 4 0.269359 1 C py 8 0.215072 1 C py + 21 0.209101 4 H s 22 0.197667 4 H s + 42 0.171257 10 C px 27 -0.165815 6 C px + 3 -0.145255 1 C px 23 -0.136374 5 H s + 24 -0.132468 5 H s 51 0.125951 12 H s - Vector 14 Occ=2.000000D+00 E=-3.520206D-01 + Vector 14 Occ=2.000000D+00 E=-3.520203D-01 MO Center= 5.4D-01, -3.2D-01, -1.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.241397 6 C py 13 0.232773 2 C py - 43 -0.201672 10 C py 32 -0.199208 6 C py - 37 -0.189263 8 H s 36 -0.180612 8 H s - 3 -0.169725 1 C px + 28 -0.241387 6 C py 13 0.232773 2 C py + 43 -0.201673 10 C py 32 -0.199201 6 C py + 37 -0.189264 8 H s 36 -0.180613 8 H s + 3 -0.169737 1 C px 17 0.145159 2 C py + 4 -0.140507 1 C py 39 0.130857 9 H s - Vector 15 Occ=2.000000D+00 E=-3.334447D-01 + Vector 15 Occ=2.000000D+00 E=-3.334439D-01 MO Center= 1.6D-01, 2.9D-01, -3.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.272605 2 C px 28 0.207767 6 C py - 42 -0.196673 10 C px 16 0.194784 2 C px - 3 -0.187855 1 C px 27 -0.182686 6 C px - 50 0.179911 11 H s 46 -0.165638 10 C px - 49 0.163297 11 H s 32 0.159665 6 C py + 12 0.272605 2 C px 28 0.207783 6 C py + 42 -0.196660 10 C px 16 0.194784 2 C px + 3 -0.187850 1 C px 27 -0.182689 6 C px + 50 0.179906 11 H s 46 -0.165627 10 C px + 49 0.163293 11 H s 32 0.159681 6 C py - Vector 16 Occ=2.000000D+00 E=-2.369214D-01 + Vector 16 Occ=2.000000D+00 E=-2.369199D-01 MO Center= 6.0D-02, 6.2D-01, -7.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.377743 10 C pz 44 0.348013 10 C pz - 18 0.315151 2 C pz 14 0.304643 2 C pz - 39 0.150580 9 H s + 48 0.377744 10 C pz 44 0.348013 10 C pz + 18 0.315154 2 C pz 14 0.304644 2 C pz + 39 0.150577 9 H s 20 0.125893 3 H s + 24 -0.113512 5 H s 29 -0.098015 6 C pz + 35 -0.097185 7 H s 38 0.097342 9 H s - Vector 17 Occ=0.000000D+00 E= 4.030891D-02 + Vector 17 Occ=0.000000D+00 E= 4.030941D-02 MO Center= 2.2D-03, 5.4D-01, -5.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.643138 2 C pz 48 -0.639704 10 C pz - 14 0.381252 2 C pz 44 -0.334543 10 C pz - 20 0.323550 3 H s 39 0.258808 9 H s - 35 -0.238852 7 H s 24 -0.226590 5 H s + 18 0.643139 2 C pz 48 -0.639706 10 C pz + 14 0.381251 2 C pz 44 -0.334544 10 C pz + 20 0.323541 3 H s 39 0.258780 9 H s + 35 -0.238866 7 H s 24 -0.226612 5 H s + 9 0.122879 1 C pz 45 0.088944 10 C s - Vector 18 Occ=0.000000D+00 E= 1.143523D-01 + Vector 18 Occ=0.000000D+00 E= 1.143519D-01 MO Center= 2.4D-01, -6.7D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.303694 6 C s 6 1.104332 1 C s - 39 -0.892855 9 H s 35 -0.664339 7 H s - 20 -0.640926 3 H s 24 -0.617831 5 H s - 45 0.550949 10 C s 37 -0.520472 8 H s - 22 -0.493479 4 H s 52 -0.427127 12 H s + 30 1.303707 6 C s 6 1.104308 1 C s + 39 -0.892925 9 H s 35 -0.664344 7 H s + 20 -0.640958 3 H s 24 -0.617823 5 H s + 45 0.550909 10 C s 37 -0.520418 8 H s + 22 -0.493428 4 H s 52 -0.427067 12 H s - Vector 19 Occ=0.000000D+00 E= 1.482058D-01 + Vector 19 Occ=0.000000D+00 E= 1.482063D-01 MO Center= 3.4D-01, -4.4D-02, -9.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.931189 8 H s 22 0.918023 4 H s - 39 -0.748866 9 H s 32 -0.687291 6 C py - 52 0.577678 12 H s 8 -0.525105 1 C py - 47 -0.507896 10 C py 31 -0.478288 6 C px - 35 -0.467659 7 H s 45 -0.461967 10 C s + 37 0.931197 8 H s 22 0.918115 4 H s + 39 -0.748819 9 H s 32 -0.687261 6 C py + 52 0.577676 12 H s 8 -0.525071 1 C py + 47 -0.507922 10 C py 31 -0.478293 6 C px + 35 -0.467600 7 H s 45 -0.462018 10 C s - Vector 20 Occ=0.000000D+00 E= 1.696456D-01 + Vector 20 Occ=0.000000D+00 E= 1.696491D-01 MO Center= -2.6D-01, 6.9D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.019892 11 H s 52 -0.895364 12 H s - 46 0.833259 10 C px 22 0.742504 4 H s - 7 0.690518 1 C px 24 -0.540638 5 H s - 37 -0.490702 8 H s 31 0.464697 6 C px - 6 0.381975 1 C s 35 0.346475 7 H s + 50 1.019862 11 H s 52 -0.895363 12 H s + 46 0.833238 10 C px 22 0.742480 4 H s + 7 0.690516 1 C px 24 -0.540745 5 H s + 37 -0.490722 8 H s 31 0.464718 6 C px + 6 0.382108 1 C s 35 0.346510 7 H s - Vector 21 Occ=0.000000D+00 E= 1.807567D-01 + Vector 21 Occ=0.000000D+00 E= 1.807552D-01 MO Center= -2.4D-01, -9.5D-01, 3.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.681862 1 C s 24 -1.219409 5 H s - 30 -1.206503 6 C s 39 0.861441 9 H s - 20 -0.774835 3 H s 37 0.774983 8 H s - 8 -0.482301 1 C py 33 0.461618 6 C pz - 22 -0.413230 4 H s 31 -0.243496 6 C px + 6 1.681830 1 C s 24 -1.219366 5 H s + 30 -1.206469 6 C s 39 0.861396 9 H s + 20 -0.774854 3 H s 37 0.775031 8 H s + 8 -0.482303 1 C py 33 0.461601 6 C pz + 22 -0.413259 4 H s 31 -0.243542 6 C px - Vector 22 Occ=0.000000D+00 E= 1.891289D-01 + Vector 22 Occ=0.000000D+00 E= 1.891281D-01 MO Center= 2.1D-01, -7.9D-01, 7.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.302427 7 H s 33 -1.026315 6 C pz - 6 0.838101 1 C s 20 -0.804732 3 H s - 39 -0.693727 9 H s 9 -0.609470 1 C pz - 45 -0.603349 10 C s 22 -0.587267 4 H s - 18 0.452037 2 C pz 30 -0.431216 6 C s + 35 1.302470 7 H s 33 -1.026343 6 C pz + 6 0.837984 1 C s 20 -0.804795 3 H s + 39 -0.693726 9 H s 9 -0.609572 1 C pz + 45 -0.603129 10 C s 22 -0.587134 4 H s + 18 0.452063 2 C pz 30 -0.431290 6 C s - Vector 23 Occ=0.000000D+00 E= 1.985300D-01 + Vector 23 Occ=0.000000D+00 E= 1.985352D-01 MO Center= 4.4D-01, 1.0D+00, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.774122 10 C s 30 -1.127144 6 C s - 52 -1.094623 12 H s 50 -1.028029 11 H s - 37 0.788622 8 H s 35 0.593150 7 H s - 6 -0.574651 1 C s 17 -0.470689 2 C py - 22 0.439991 4 H s 47 0.378686 10 C py + 45 1.774231 10 C s 30 -1.127115 6 C s + 52 -1.094683 12 H s 50 -1.028112 11 H s + 37 0.788604 8 H s 35 0.592981 7 H s + 6 -0.574760 1 C s 17 -0.470725 2 C py + 22 0.440084 4 H s 47 0.378719 10 C py - Vector 24 Occ=0.000000D+00 E= 2.087822D-01 + Vector 24 Occ=0.000000D+00 E= 2.087813D-01 MO Center= -7.2D-01, -1.1D+00, -1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.381299 3 H s 9 1.179149 1 C pz - 24 -0.958466 5 H s 35 0.683986 7 H s - 39 -0.662949 9 H s 33 -0.608606 6 C pz - 15 0.434865 2 C s 22 -0.429043 4 H s - 30 -0.390861 6 C s 5 0.305726 1 C pz + 20 1.381216 3 H s 9 1.179101 1 C pz + 24 -0.958458 5 H s 35 0.684053 7 H s + 39 -0.663018 9 H s 33 -0.608679 6 C pz + 15 0.434851 2 C s 22 -0.429054 4 H s + 30 -0.390877 6 C s 5 0.305717 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.363607D-01 + Vector 25 Occ=0.000000D+00 E= 2.363632D-01 MO Center= -1.1D-01, 2.4D-01, 1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.094791 4 H s 37 -0.965558 8 H s - 8 -0.885659 1 C py 50 -0.839392 11 H s - 32 0.809583 6 C py 52 0.709099 12 H s - 35 0.704221 7 H s 46 -0.639990 10 C px - 24 -0.626720 5 H s 30 0.544711 6 C s + 22 1.094796 4 H s 37 -0.965579 8 H s + 8 -0.885658 1 C py 50 -0.839424 11 H s + 32 0.809581 6 C py 52 0.709152 12 H s + 35 0.704140 7 H s 46 -0.640016 10 C px + 24 -0.626678 5 H s 30 0.544816 6 C s - Vector 26 Occ=0.000000D+00 E= 2.586775D-01 + Vector 26 Occ=0.000000D+00 E= 2.586769D-01 MO Center= -1.2D-01, -3.6D-01, 3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.927278 2 C s 30 -1.112151 6 C s - 6 -1.061543 1 C s 31 1.064021 6 C px - 7 -1.049944 1 C px 45 -0.764442 10 C s - 17 -0.671226 2 C py 8 -0.501179 1 C py - 47 0.380338 10 C py 50 0.337482 11 H s + 15 2.927252 2 C s 30 -1.112133 6 C s + 6 -1.061508 1 C s 31 1.064014 6 C px + 7 -1.049932 1 C px 45 -0.764513 10 C s + 17 -0.671202 2 C py 8 -0.501171 1 C py + 47 0.380324 10 C py 50 0.337518 11 H s - Vector 27 Occ=0.000000D+00 E= 3.476311D-01 + Vector 27 Occ=0.000000D+00 E= 3.476313D-01 MO Center= 1.8D-01, 1.4D-01, -1.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.438879 2 C px 46 -1.478819 10 C px - 30 -1.434112 6 C s 6 1.144136 1 C s - 52 1.111998 12 H s 50 -1.099657 11 H s - 31 1.045645 6 C px 32 -1.016916 6 C py - 7 0.972612 1 C px 8 0.867608 1 C py + 16 2.438839 2 C px 46 -1.478852 10 C px + 30 -1.434046 6 C s 6 1.144131 1 C s + 52 1.112053 12 H s 50 -1.099709 11 H s + 31 1.045616 6 C px 32 -1.016876 6 C py + 7 0.972620 1 C px 8 0.867598 1 C py - Vector 28 Occ=0.000000D+00 E= 4.398330D-01 + Vector 28 Occ=0.000000D+00 E= 4.398326D-01 MO Center= 8.2D-02, 1.1D+00, -5.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.132493 2 C py 45 -2.892324 10 C s - 47 2.896218 10 C py 15 2.296331 2 C s - 31 -0.979279 6 C px 7 0.821858 1 C px - 37 0.688818 8 H s 22 0.637770 4 H s - 8 -0.493912 1 C py 30 0.492306 6 C s + 17 3.132453 2 C py 45 -2.892240 10 C s + 47 2.896184 10 C py 15 2.296271 2 C s + 31 -0.979272 6 C px 7 0.821862 1 C px + 37 0.688819 8 H s 22 0.637776 4 H s + 8 -0.493907 1 C py 30 0.492284 6 C s - Vector 29 Occ=0.000000D+00 E= 6.468761D-01 + Vector 29 Occ=0.000000D+00 E= 6.468744D-01 MO Center= -3.8D-02, -6.4D-01, 3.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.654854 6 C px 7 -0.535313 1 C px - 8 0.483754 1 C py 27 -0.478626 6 C px - 3 0.446753 1 C px 15 0.367676 2 C s - 21 -0.366957 4 H s 36 -0.348539 8 H s - 4 -0.302374 1 C py 43 0.301273 10 C py + 31 0.654867 6 C px 7 -0.535321 1 C px + 8 0.483757 1 C py 27 -0.478624 6 C px + 3 0.446758 1 C px 15 0.367665 2 C s + 21 -0.366953 4 H s 36 -0.348544 8 H s + 4 -0.302367 1 C py 43 0.301270 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.888262D-01 + MO Center= -3.5D-01, -1.0D-01, -4.2D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.679149 10 C px 8 0.672011 1 C py + 7 0.652024 1 C px 32 -0.644613 6 C py + 4 -0.454066 1 C py 3 -0.443052 1 C px + 28 0.426234 6 C py 16 0.397481 2 C px + 17 0.373521 2 C py 42 0.366950 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.108095D-01 + MO Center= -4.9D-02, 3.4D-01, -5.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.678507 1 C pz 44 -0.632246 10 C pz + 48 0.602675 10 C pz 14 -0.496433 2 C pz + 31 0.489221 6 C px 33 0.436418 6 C pz + 17 -0.429642 2 C py 5 -0.372600 1 C pz + 19 0.274842 3 H s 32 -0.239118 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.193559D-01 + MO Center= 1.7D-01, -1.9D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.955434 2 C py 7 0.840188 1 C px + 31 -0.780274 6 C px 15 -0.591803 2 C s + 28 -0.483382 6 C py 43 0.473353 10 C py + 45 -0.470867 10 C s 27 0.466876 6 C px + 3 -0.462889 1 C px 32 0.456464 6 C py + + Vector 33 Occ=0.000000D+00 E= 7.706588D-01 + MO Center= 1.8D-01, -3.4D-01, 8.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.132793 6 C pz 9 -0.856742 1 C pz + 29 -0.657145 6 C pz 5 0.491200 1 C pz + 17 -0.402909 2 C py 48 0.372953 10 C pz + 19 -0.318645 3 H s 44 -0.316465 10 C pz + 23 0.314820 5 H s 38 0.296602 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.243774D-01 + MO Center= 1.6D-01, 4.0D-01, 4.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.025399 2 C py 45 -0.800197 10 C s + 48 0.722766 10 C pz 44 -0.699337 10 C pz + 8 -0.585488 1 C py 33 -0.559579 6 C pz + 31 -0.462995 6 C px 30 0.434696 6 C s + 32 -0.402228 6 C py 14 0.337949 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.380889D-01 + MO Center= 5.0D-01, 6.0D-02, 6.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.871840 2 C px 17 0.733683 2 C py + 45 -0.684327 10 C s 12 -0.624430 2 C px + 7 0.614297 1 C px 32 -0.559790 6 C py + 6 0.468636 1 C s 36 -0.435748 8 H s + 18 0.392908 2 C pz 43 0.389848 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.571369D-01 + MO Center= 1.3D-01, 1.0D+00, 5.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.679855 10 C py 51 -0.645943 12 H s + 16 0.631787 2 C px 7 0.525074 1 C px + 13 -0.455729 2 C py 49 -0.445903 11 H s + 43 -0.442272 10 C py 12 -0.392427 2 C px + 17 0.352191 2 C py 8 0.336550 1 C py + + Vector 37 Occ=0.000000D+00 E= 8.716161D-01 + MO Center= -4.8D-01, 1.9D-01, 7.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.357199 2 C py 18 0.865526 2 C pz + 31 -0.817473 6 C px 8 -0.703328 1 C py + 9 -0.679264 1 C pz 16 -0.651659 2 C px + 30 0.644432 6 C s 45 -0.617575 10 C s + 14 -0.526315 2 C pz 49 -0.452235 11 H s + + Vector 38 Occ=0.000000D+00 E= 9.281896D-01 + MO Center= -9.0D-02, -3.0D-01, -9.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.356156 6 C pz 9 1.233602 1 C pz + 18 -1.146618 2 C pz 17 0.938016 2 C py + 8 -0.719070 1 C py 45 -0.671128 10 C s + 24 -0.662052 5 H s 35 -0.604101 7 H s + 29 -0.588179 6 C pz 39 0.574450 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.861115D-01 + MO Center= -3.7D-03, -8.2D-01, -9.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.274837 2 C py 45 -0.899377 10 C s + 8 -0.705323 1 C py 35 -0.707731 7 H s + 38 0.580783 9 H s 32 -0.529747 6 C py + 7 0.515080 1 C px 24 -0.483577 5 H s + 37 0.476339 8 H s 20 -0.470945 3 H s + + Vector 40 Occ=0.000000D+00 E= 9.918115D-01 + MO Center= 2.7D-01, -2.9D-02, -5.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.396877 2 C px 32 -1.253507 6 C py + 8 1.138110 1 C py 37 0.909740 8 H s + 46 -0.832316 10 C px 52 0.760765 12 H s + 6 0.722884 1 C s 30 -0.723254 6 C s + 22 -0.671733 4 H s 31 -0.620316 6 C px + + Vector 41 Occ=0.000000D+00 E= 1.038256D+00 + MO Center= 9.1D-02, -8.2D-01, -8.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.766277 9 H s 20 0.667838 3 H s + 18 0.635022 2 C pz 35 -0.609051 7 H s + 38 -0.568374 9 H s 34 0.537758 7 H s + 19 -0.482445 3 H s 23 0.482048 5 H s + 8 0.429242 1 C py 46 0.417512 10 C px + + Vector 42 Occ=0.000000D+00 E= 1.058157D+00 + MO Center= 1.2D-01, 9.6D-01, 1.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.799028 10 C px 52 -1.311014 12 H s + 50 1.269181 11 H s 42 -0.890967 10 C px + 8 0.627061 1 C py 32 -0.624582 6 C py + 37 0.614849 8 H s 24 0.590895 5 H s + 35 -0.514715 7 H s 16 -0.451031 2 C px + + Vector 43 Occ=0.000000D+00 E= 1.080106D+00 + MO Center= -2.9D-01, -9.6D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.083469 3 H s 39 -0.958693 9 H s + 24 -0.792436 5 H s 19 -0.735620 3 H s + 33 -0.624634 6 C pz 9 0.606026 1 C pz + 38 0.591734 9 H s 35 0.499349 7 H s + 5 -0.490422 1 C pz 17 -0.484169 2 C py + + Vector 44 Occ=0.000000D+00 E= 1.085600D+00 + MO Center= -4.9D-01, -5.0D-01, 3.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.785087 4 H s 46 -0.740358 10 C px + 24 0.644926 5 H s 22 -0.613305 4 H s + 23 -0.584836 5 H s 34 0.539894 7 H s + 36 -0.474863 8 H s 16 -0.456561 2 C px + 35 -0.452424 7 H s 32 0.432808 6 C py + + Vector 45 Occ=0.000000D+00 E= 1.121142D+00 + MO Center= -4.2D-01, 3.8D-02, 6.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.104254 4 H s 21 -0.764335 4 H s + 47 0.658552 10 C py 50 -0.656702 11 H s + 36 -0.628415 8 H s 7 0.615816 1 C px + 37 0.521904 8 H s 45 0.515057 10 C s + 3 -0.499144 1 C px 6 -0.497003 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.138827D+00 + MO Center= 7.2D-01, -2.0D-01, 5.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.410381 2 C py 31 -1.298848 6 C px + 37 1.062032 8 H s 47 1.035638 10 C py + 35 0.672291 7 H s 52 -0.598747 12 H s + 45 -0.567254 10 C s 6 0.521664 1 C s + 34 -0.519004 7 H s 36 -0.505919 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.176249D+00 + MO Center= -8.3D-02, -1.2D-01, -3.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.012556 2 C py 45 -1.572990 10 C s + 47 1.404764 10 C py 30 1.043260 6 C s + 7 1.007386 1 C px 13 -0.732520 2 C py + 50 -0.590552 11 H s 15 0.576590 2 C s + 52 -0.542998 12 H s 23 -0.490353 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431632D+00 + MO Center= 1.1D-02, 5.3D-01, -2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.389263 10 C s 41 -1.277788 10 C s + 17 -1.020209 2 C py 11 -0.931762 2 C s + 15 0.902720 2 C s 50 -0.655799 11 H s + 52 -0.609426 12 H s 2 -0.553772 1 C s + 6 0.545611 1 C s 26 -0.493312 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.509536D+00 + MO Center= -5.7D-03, 7.2D-01, -6.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.165640 2 C px 46 -2.808808 10 C px + 30 -1.724889 6 C s 6 1.413096 1 C s + 12 -0.821550 2 C px 32 -0.810215 6 C py + 8 0.795900 1 C py 50 -0.757440 11 H s + 52 0.690569 12 H s 51 0.674471 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.758342D+00 + MO Center= 4.4D-02, 3.4D-01, -3.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.501128 10 C s 6 -2.180508 1 C s + 30 -1.845482 6 C s 17 -1.820271 2 C py + 15 -1.496744 2 C s 41 -1.268477 10 C s + 47 -1.149935 10 C py 2 1.023349 1 C s + 26 0.980258 6 C s 11 0.654505 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.890447D+00 + MO Center= 1.9D-01, 3.0D-02, 5.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.188509 2 C s 30 -2.941949 6 C s + 45 -2.558685 10 C s 6 -2.065885 1 C s + 11 -1.656944 2 C s 26 1.040324 6 C s + 47 0.810278 10 C py 32 -0.783080 6 C py + 2 0.733526 1 C s 37 0.534307 8 H s + + Vector 52 Occ=0.000000D+00 E= 2.053544D+00 + MO Center= -1.4D-01, -6.9D-01, 2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.425538 1 C s 30 -3.872326 6 C s + 16 3.018807 2 C px 2 -1.561879 1 C s + 26 1.435131 6 C s 46 -0.973523 10 C px + 7 0.830805 1 C px 31 0.720873 6 C px + 32 -0.699048 6 C py 20 -0.502731 3 H s center of mass -------------- - x = 0.01985209 y = 0.01313026 z = 0.01079636 + x = 0.01985451 y = 0.01313548 z = 0.01079128 moments of inertia (a.u.) ------------------ - 195.012143520962 -3.968825409581 14.389752525381 - -3.968825409581 214.073948953590 6.523373276086 - 14.389752525381 6.523373276086 382.144754383847 + 195.013205478560 -3.968724204420 14.389790339642 + -3.968724204420 214.073827554638 6.522619015628 + 14.389790339642 6.522619015628 382.145565824126 Multipole analysis of the density --------------------------------- @@ -21055,19 +31821,80 @@ File balance: exchanges= 2 moved= 2 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.021241 -0.240784 -0.240784 0.460327 - 1 0 1 0 -0.195998 0.308645 0.308645 -0.813288 - 1 0 0 1 0.014142 -0.122172 -0.122172 0.258487 + 1 1 0 0 -0.021235 -0.240812 -0.240812 0.460388 + 1 0 1 0 -0.195970 0.308592 0.308592 -0.813155 + 1 0 0 1 0.014163 -0.122097 -0.122097 0.258357 - 2 2 0 0 -18.907226 -75.073810 -75.073810 131.240394 - 2 1 1 0 0.208216 -1.360754 -1.360754 2.929724 - 2 1 0 1 -0.044820 4.636302 4.636302 -9.317424 - 2 0 2 0 -19.586214 -68.145073 -68.145073 116.703932 - 2 0 1 1 -0.145893 1.848575 1.848575 -3.843042 - 2 0 0 2 -20.621247 -16.757974 -16.757974 12.894700 + 2 2 0 0 -18.907209 -75.073686 -75.073686 131.240162 + 2 1 1 0 0.208236 -1.360738 -1.360738 2.929713 + 2 1 0 1 -0.044773 4.636299 4.636299 -9.317371 + 2 0 2 0 -19.586253 -68.145275 -68.145275 116.704296 + 2 0 1 1 -0.145968 1.848354 1.848354 -3.842676 + 2 0 0 2 -20.621235 -16.758014 -16.758014 12.894793 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -21088,28 +31915,28 @@ File balance: exchanges= 2 moved= 2 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.430007 -1.245388 0.237451 -0.002028 -0.002138 -0.002896 - 2 C 0.039602 0.188699 0.035905 0.013020 -0.020399 -0.019062 - 3 H -2.771731 -2.353304 -1.466939 0.000063 0.002969 0.004554 - 4 H -4.016574 0.034920 0.503391 0.002824 -0.002908 0.000042 - 5 H -2.385066 -2.562436 1.824326 -0.000481 0.002701 -0.003306 - 6 C 2.357140 -1.376239 -0.104543 0.002821 0.000855 0.035293 - 7 H 2.521320 -2.697628 1.480187 0.002250 0.008829 0.011014 - 8 H 4.080574 -0.245469 -0.227821 0.000508 -0.002056 -0.001821 - 9 H 1.951095 -2.095778 -2.084438 -0.023388 0.022099 -0.021543 - 10 C 0.142290 2.694267 -0.110899 -0.000355 -0.006395 -0.008053 - 11 H -1.509140 3.861706 0.142594 0.005341 -0.002910 0.005759 - 12 H 1.935699 3.676663 -0.260294 -0.000575 -0.000647 0.000021 + 1 C -2.430004 -1.245383 0.237449 -0.002029 -0.002134 -0.002891 + 2 C 0.039600 0.188707 0.035872 0.013017 -0.020403 -0.019067 + 3 H -2.771732 -2.353315 -1.466946 0.000063 0.002968 0.004550 + 4 H -4.016568 0.034917 0.503387 0.002826 -0.002909 0.000041 + 5 H -2.385061 -2.562432 1.824330 -0.000482 0.002699 -0.003305 + 6 C 2.357145 -1.376244 -0.104553 0.002826 0.000855 0.035284 + 7 H 2.521319 -2.697611 1.480219 0.002251 0.008826 0.011020 + 8 H 4.080565 -0.245476 -0.227826 0.000505 -0.002058 -0.001819 + 9 H 1.951083 -2.095776 -2.084439 -0.023388 0.022102 -0.021540 + 10 C 0.142297 2.694286 -0.110879 -0.000352 -0.006377 -0.008050 + 11 H -1.509129 3.861689 0.142593 0.005348 -0.002917 0.005758 + 12 H 1.935687 3.676652 -0.260287 -0.000583 -0.000653 0.000020 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.35937317091026 + neb: final energy -156.35937231147014 neb: running bead 3 NWChem DFT Module @@ -21119,6 +31946,16 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -21135,9 +31972,9 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -21166,7 +32003,7 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -21178,316 +32015,572 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 134.9 - Time prior to 1st pass: 134.9 + Time after variat. SCF: 24.5 + Time prior to 1st pass: 24.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 172665 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.837D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 920741 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3154959648 -2.77D+02 5.58D-04 6.32D-04 135.8 - d= 0,ls=0.0,diis 2 -156.3156203481 -1.24D-04 1.12D-04 1.29D-05 136.1 - d= 0,ls=0.0,diis 3 -156.3156195735 7.75D-07 7.54D-05 2.26D-05 136.5 - d= 0,ls=0.0,diis 4 -156.3156223858 -2.81D-06 2.11D-05 9.71D-07 136.8 - d= 0,ls=0.0,diis 5 -156.3156225221 -1.36D-07 4.53D-06 7.54D-08 137.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3156225315 -9.40D-09 1.14D-06 2.56D-09 137.4 - d= 0,ls=0.0,diis 7 -156.3156225319 -4.01D-10 4.90D-07 1.50D-10 137.7 + d= 0,ls=0.0,diis 1 -156.3154946403 -2.77D+02 5.58D-04 6.31D-04 24.5 + d= 0,ls=0.0,diis 2 -156.3156188206 -1.24D-04 1.16D-04 1.37D-05 24.6 + d= 0,ls=0.0,diis 3 -156.3156177738 1.05D-06 7.89D-05 2.54D-05 24.6 + d= 0,ls=0.0,diis 4 -156.3156209609 -3.19D-06 2.07D-05 9.11D-07 24.7 + d= 0,ls=0.0,diis 5 -156.3156210896 -1.29D-07 4.44D-06 7.30D-08 24.7 - Total DFT energy = -156.315622531857 - One electron energy = -447.970657106013 - Coulomb energy = 195.246781866961 - Exchange-Corr. energy = -24.597807253497 - Nuclear repulsion energy = 121.006059960693 + Total DFT energy = -156.315621089568 + One electron energy = -447.971411901789 + Coulomb energy = 195.247528727032 + Exchange-Corr. energy = -24.597856053409 + Nuclear repulsion energy = 121.006118138599 - Numeric. integr. density = 31.999985542661 + Numeric. integr. density = 31.999985536400 - Total iterative time = 2.8s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008750D+01 + Vector 1 Occ=2.000000D+00 E=-1.012811D+01 + MO Center= 6.9D-02, 4.8D-02, 3.5D-02, r^2= 8.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.972151 2 C s 25 -0.163704 6 C s + 11 0.109781 2 C s 15 -0.099326 2 C s + 45 0.031915 10 C s 30 0.030024 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012636D+01 + MO Center= 1.2D+00, -7.0D-01, 2.7D-02, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.972388 6 C s 10 0.163463 2 C s + 26 0.110027 6 C s 30 -0.087090 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011209D+01 + MO Center= -1.3D+00, -6.8D-01, 1.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985876 1 C s 2 0.112686 1 C s + 6 -0.095802 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008749D+01 MO Center= 9.2D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985402 10 C s + 40 0.985402 10 C s 41 0.106857 10 C s + 45 -0.082010 10 C s - Vector 5 Occ=2.000000D+00 E=-8.213866D-01 + Vector 5 Occ=2.000000D+00 E=-8.213861D-01 MO Center= 1.5D-01, -6.4D-02, -1.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.354387 2 C s 30 0.259472 6 C s - 6 0.199919 1 C s 11 0.169502 2 C s - 10 -0.166107 2 C s 45 0.166026 10 C s + 15 0.354384 2 C s 30 0.259471 6 C s + 6 0.199932 1 C s 11 0.169500 2 C s + 10 -0.166106 2 C s 45 0.166019 10 C s + 25 -0.112810 6 C s 26 0.111549 6 C s + 41 0.101174 10 C s 2 0.091253 1 C s - Vector 6 Occ=2.000000D+00 E=-6.977011D-01 + Vector 6 Occ=2.000000D+00 E=-6.977036D-01 MO Center= -4.9D-01, -5.8D-01, 8.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.540075 1 C s 30 -0.358542 6 C s - 1 -0.176502 1 C s 2 0.166687 1 C s - 12 -0.156861 2 C px + 6 0.540084 1 C s 30 -0.358528 6 C s + 1 -0.176504 1 C s 2 0.166690 1 C s + 12 -0.156859 2 C px 25 0.118216 6 C s + 26 -0.112029 6 C s 21 0.106682 4 H s + 19 0.102512 3 H s 23 0.100366 5 H s - Vector 7 Occ=2.000000D+00 E=-6.736998D-01 + Vector 7 Occ=2.000000D+00 E=-6.736971D-01 MO Center= 2.5D-01, 4.8D-01, -1.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.421372 10 C s 30 -0.344327 6 C s - 13 0.207799 2 C py 41 0.178297 10 C s - 40 -0.170870 10 C s 6 -0.161613 1 C s + 45 0.421369 10 C s 30 -0.344335 6 C s + 13 0.207797 2 C py 41 0.178298 10 C s + 40 -0.170871 10 C s 6 -0.161580 1 C s + 25 0.113117 6 C s 26 -0.109975 6 C s + 49 0.104352 11 H s 15 0.097236 2 C s - Vector 8 Occ=2.000000D+00 E=-5.216539D-01 + Vector 8 Occ=2.000000D+00 E=-5.216523D-01 MO Center= 3.0D-01, 1.3D-01, 6.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.462413 2 C s 30 -0.259275 6 C s - 45 -0.253940 10 C s 27 -0.180925 6 C px - 6 -0.178367 1 C s 43 -0.175497 10 C py + 15 0.462411 2 C s 30 -0.259285 6 C s + 45 -0.253922 10 C s 27 -0.180927 6 C px + 6 -0.178371 1 C s 43 -0.175486 10 C py + 3 0.147095 1 C px 10 -0.123312 2 C s + 11 0.121976 2 C s 36 -0.117637 8 H s - Vector 9 Occ=2.000000D+00 E=-4.655157D-01 + Vector 9 Occ=2.000000D+00 E=-4.655154D-01 MO Center= 3.1D-01, -3.6D-01, 3.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.212372 6 C pz 34 0.172955 7 H s - 33 0.160051 6 C pz 42 -0.158333 10 C px - 12 -0.155270 2 C px + 29 0.212386 6 C pz 34 0.172947 7 H s + 33 0.160062 6 C pz 42 -0.158317 10 C px + 12 -0.155256 2 C px 28 -0.146792 6 C py + 4 0.126475 1 C py 35 0.126976 7 H s + 16 -0.120264 2 C px 19 -0.118874 3 H s - Vector 10 Occ=2.000000D+00 E=-4.496116D-01 + Vector 10 Occ=2.000000D+00 E=-4.496103D-01 MO Center= 1.0D-01, 2.7D-01, 2.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.239967 10 C py 13 0.229584 2 C py - 27 0.201648 6 C px 45 -0.179209 10 C s - 17 0.170578 2 C py 3 -0.153529 1 C px + 43 -0.239969 10 C py 13 0.229579 2 C py + 27 0.201628 6 C px 45 -0.179218 10 C s + 17 0.170579 2 C py 3 -0.153548 1 C px + 36 0.144714 8 H s 4 0.135321 1 C py + 21 0.133113 4 H s 31 0.132049 6 C px - Vector 11 Occ=2.000000D+00 E=-4.323265D-01 - MO Center= -2.9D-01, -4.7D-02, 1.7D-02, r^2= 3.2D+00 + Vector 11 Occ=2.000000D+00 E=-4.323292D-01 + MO Center= -2.9D-01, -4.6D-02, 1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.216612 1 C pz 42 0.199174 10 C px - 23 0.162714 5 H s 9 0.160244 1 C pz + 5 0.216602 1 C pz 42 0.199189 10 C px + 23 0.162718 5 H s 9 0.160238 1 C pz + 12 0.144757 2 C px 24 0.139168 5 H s + 49 -0.135301 11 H s 46 0.131287 10 C px + 39 -0.125493 9 H s 29 0.124348 6 C pz - Vector 12 Occ=2.000000D+00 E=-3.945548D-01 + Vector 12 Occ=2.000000D+00 E=-3.945585D-01 MO Center= -4.7D-01, -5.4D-01, -7.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.275464 1 C pz 9 0.219097 1 C pz - 19 -0.202794 3 H s 29 -0.192587 6 C pz - 20 -0.184478 3 H s 33 -0.170315 6 C pz + 5 0.275476 1 C pz 9 0.219105 1 C pz + 19 -0.202799 3 H s 29 -0.192591 6 C pz + 20 -0.184478 3 H s 33 -0.170320 6 C pz + 34 -0.129214 7 H s 43 0.120747 10 C py + 38 0.111983 9 H s 4 0.109421 1 C py - Vector 13 Occ=2.000000D+00 E=-3.712345D-01 + Vector 13 Occ=2.000000D+00 E=-3.712346D-01 MO Center= -5.3D-01, -2.1D-01, 1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.248024 1 C py 21 0.209366 4 H s - 8 0.199726 1 C py 22 0.197199 4 H s - 27 -0.182409 6 C px 3 -0.174736 1 C px - 42 0.160474 10 C px + 4 0.248020 1 C py 21 0.209353 4 H s + 8 0.199723 1 C py 22 0.197184 4 H s + 27 -0.182403 6 C px 3 -0.174720 1 C px + 42 0.160493 10 C px 23 -0.148811 5 H s + 7 -0.144322 1 C px 24 -0.142330 5 H s - Vector 14 Occ=2.000000D+00 E=-3.483425D-01 + Vector 14 Occ=2.000000D+00 E=-3.483439D-01 MO Center= 2.0D-01, -1.1D-02, 2.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.226211 1 C px 12 -0.193760 2 C px - 13 -0.179843 2 C py 37 0.178840 8 H s - 7 0.172311 1 C px 52 0.167677 12 H s - 27 0.161902 6 C px 4 0.157302 1 C py - 36 0.154707 8 H s + 3 0.226220 1 C px 12 -0.193768 2 C px + 13 -0.179842 2 C py 37 0.178846 8 H s + 7 0.172316 1 C px 52 0.167674 12 H s + 27 0.161913 6 C px 4 0.157298 1 C py + 36 0.154715 8 H s 42 0.148925 10 C px - Vector 15 Occ=2.000000D+00 E=-3.290052D-01 + Vector 15 Occ=2.000000D+00 E=-3.290004D-01 MO Center= 4.1D-01, -3.4D-02, -7.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.274066 6 C py 32 0.213942 6 C py - 12 0.196115 2 C px 39 -0.182585 9 H s - 50 0.158459 11 H s + 28 0.274081 6 C py 32 0.213962 6 C py + 12 0.196111 2 C px 39 -0.182594 9 H s + 50 0.158459 11 H s 16 0.149381 2 C px + 42 -0.145831 10 C px 49 0.141473 11 H s + 35 -0.132626 7 H s 13 -0.124970 2 C py - Vector 16 Occ=2.000000D+00 E=-2.201281D-01 + Vector 16 Occ=2.000000D+00 E=-2.201255D-01 MO Center= 1.9D-01, 5.4D-01, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.382350 10 C pz 44 0.344930 10 C pz - 18 0.301709 2 C pz 14 0.268834 2 C pz - 39 0.206722 9 H s + 48 0.382350 10 C pz 44 0.344928 10 C pz + 18 0.301719 2 C pz 14 0.268840 2 C pz + 39 0.206717 9 H s 33 -0.142786 6 C pz + 29 -0.137502 6 C pz 20 0.116488 3 H s + 38 0.116166 9 H s 32 -0.108595 6 C py - Vector 17 Occ=0.000000D+00 E= 4.178063D-02 + Vector 17 Occ=0.000000D+00 E= 4.178457D-02 MO Center= -5.4D-03, 4.7D-01, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.668694 2 C pz 48 -0.619959 10 C pz - 20 0.390020 3 H s 14 0.383742 2 C pz - 39 0.348349 9 H s 44 -0.313685 10 C pz - 35 -0.203153 7 H s 24 -0.177563 5 H s - 45 0.167444 10 C s + 18 0.668705 2 C pz 48 -0.619977 10 C pz + 20 0.389986 3 H s 14 0.383743 2 C pz + 39 0.348207 9 H s 44 -0.313694 10 C pz + 35 -0.203221 7 H s 24 -0.177625 5 H s + 45 0.167433 10 C s 9 0.140360 1 C pz - Vector 18 Occ=0.000000D+00 E= 7.636233D-02 + Vector 18 Occ=0.000000D+00 E= 7.635837D-02 MO Center= 8.2D-01, -8.8D-01, -5.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -1.140747 9 H s 30 1.050343 6 C s - 35 -0.527473 7 H s 33 -0.497767 6 C pz - 6 0.463976 1 C s 32 -0.426295 6 C py - 20 -0.342507 3 H s 24 -0.332156 5 H s - 45 0.270962 10 C s 8 -0.226737 1 C py + 39 -1.140810 9 H s 30 1.050357 6 C s + 35 -0.527460 7 H s 33 -0.497751 6 C pz + 6 0.463979 1 C s 32 -0.426299 6 C py + 20 -0.342583 3 H s 24 -0.332115 5 H s + 45 0.270917 10 C s 8 -0.226751 1 C py - Vector 19 Occ=0.000000D+00 E= 1.368757D-01 + Vector 19 Occ=0.000000D+00 E= 1.368774D-01 MO Center= 9.2D-02, 1.8D-01, 4.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.235602 1 C s 37 -1.004333 8 H s - 22 -0.963988 4 H s 52 -0.674509 12 H s - 45 0.588966 10 C s 31 0.554273 6 C px - 47 0.529148 10 C py 30 0.511583 6 C s - 50 -0.472722 11 H s 24 -0.435306 5 H s + 6 1.235678 1 C s 37 -1.004344 8 H s + 22 -0.964053 4 H s 52 -0.674465 12 H s + 45 0.588934 10 C s 31 0.554268 6 C px + 47 0.529127 10 C py 30 0.511573 6 C s + 50 -0.472705 11 H s 24 -0.435348 5 H s - Vector 20 Occ=0.000000D+00 E= 1.701321D-01 - MO Center= 4.5D-01, -3.3D-02, 1.5D-01, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.701340D-01 + MO Center= 4.5D-01, -3.6D-02, 1.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.919914 7 H s 37 -0.837673 8 H s - 50 0.748585 11 H s 33 -0.701962 6 C pz - 52 -0.673012 12 H s 46 0.624336 10 C px - 7 0.532706 1 C px 24 0.492824 5 H s - 6 -0.459794 1 C s 39 -0.440794 9 H s + 35 0.920527 7 H s 37 -0.837937 8 H s + 50 0.747462 11 H s 33 -0.702624 6 C pz + 52 -0.672152 12 H s 46 0.623486 10 C px + 7 0.531848 1 C px 24 0.494922 5 H s + 6 -0.460977 1 C s 39 -0.441505 9 H s - Vector 21 Occ=0.000000D+00 E= 1.719688D-01 + Vector 21 Occ=0.000000D+00 E= 1.719679D-01 MO Center= -8.3D-01, -4.3D-01, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.303385 5 H s 22 -0.811919 4 H s - 6 -0.758684 1 C s 8 0.750848 1 C py - 50 -0.671684 11 H s 7 -0.551105 1 C px - 52 0.514507 12 H s 46 -0.505655 10 C px - 39 -0.414551 9 H s 33 -0.383121 6 C pz + 24 1.302630 5 H s 22 -0.812555 4 H s + 6 -0.757984 1 C s 8 0.750291 1 C py + 50 -0.672860 11 H s 7 -0.551983 1 C px + 52 0.515571 12 H s 46 -0.506632 10 C px + 39 -0.413852 9 H s 33 -0.381958 6 C pz - Vector 22 Occ=0.000000D+00 E= 1.843070D-01 + Vector 22 Occ=0.000000D+00 E= 1.843047D-01 MO Center= 3.2D-02, -8.5D-01, 1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.599163 1 C s 35 1.232293 7 H s - 30 -1.122949 6 C s 20 -1.014295 3 H s - 33 -0.666043 6 C pz 22 -0.646647 4 H s - 37 0.561494 8 H s 24 -0.441051 5 H s - 45 -0.390573 10 C s 31 -0.333387 6 C px + 6 1.599066 1 C s 35 1.232303 7 H s + 30 -1.122951 6 C s 20 -1.014282 3 H s + 33 -0.666098 6 C pz 22 -0.646563 4 H s + 37 0.561584 8 H s 24 -0.441031 5 H s + 45 -0.390506 10 C s 31 -0.333449 6 C px - Vector 23 Occ=0.000000D+00 E= 2.019702D-01 + Vector 23 Occ=0.000000D+00 E= 2.019762D-01 MO Center= 5.6D-01, 1.1D+00, 3.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.815510 10 C s 30 -1.261317 6 C s - 52 -1.162450 12 H s 50 -1.057305 11 H s - 37 0.812713 8 H s 6 -0.572677 1 C s - 35 0.555971 7 H s 17 -0.510551 2 C py - 47 0.436896 10 C py 15 0.356807 2 C s + 45 1.815474 10 C s 30 -1.261343 6 C s + 52 -1.162457 12 H s 50 -1.057307 11 H s + 37 0.812702 8 H s 6 -0.572762 1 C s + 35 0.555962 7 H s 17 -0.510593 2 C py + 47 0.436941 10 C py 15 0.357038 2 C s - Vector 24 Occ=0.000000D+00 E= 2.100329D-01 + Vector 24 Occ=0.000000D+00 E= 2.100332D-01 MO Center= -1.1D+00, -8.8D-01, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.470367 3 H s 9 1.262727 1 C pz - 24 -0.925719 5 H s 22 -0.709937 4 H s - 15 0.593984 2 C s 30 -0.486788 6 C s - 45 -0.485627 10 C s 35 0.389605 7 H s - 18 -0.360871 2 C pz 39 -0.348339 9 H s + 20 1.470359 3 H s 9 1.262713 1 C pz + 24 -0.925715 5 H s 22 -0.709936 4 H s + 15 0.593929 2 C s 30 -0.486507 6 C s + 45 -0.486021 10 C s 35 0.389557 7 H s + 18 -0.360868 2 C pz 39 -0.348416 9 H s - Vector 25 Occ=0.000000D+00 E= 2.405307D-01 + Vector 25 Occ=0.000000D+00 E= 2.405322D-01 MO Center= -1.0D-01, 2.6D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.016833 4 H s 50 -0.926872 11 H s - 37 -0.901594 8 H s 8 -0.870132 1 C py - 35 0.802802 7 H s 32 0.781334 6 C py - 52 0.750073 12 H s 24 -0.695714 5 H s - 46 -0.696290 10 C px 6 -0.563333 1 C s + 22 1.016856 4 H s 50 -0.926952 11 H s + 37 -0.901582 8 H s 8 -0.870150 1 C py + 35 0.802662 7 H s 32 0.781294 6 C py + 52 0.750112 12 H s 24 -0.695601 5 H s + 46 -0.696325 10 C px 6 -0.563495 1 C s - Vector 26 Occ=0.000000D+00 E= 2.640048D-01 + Vector 26 Occ=0.000000D+00 E= 2.640055D-01 MO Center= -2.8D-01, -3.0D-01, 1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.946180 2 C s 6 -1.131481 1 C s - 7 -1.119031 1 C px 31 1.024359 6 C px - 30 -0.994444 6 C s 45 -0.768754 10 C s - 17 -0.662624 2 C py 50 0.532124 11 H s - 8 -0.525423 1 C py 47 0.348197 10 C py + 15 2.946155 2 C s 6 -1.131417 1 C s + 7 -1.119012 1 C px 31 1.024366 6 C px + 30 -0.994466 6 C s 45 -0.768824 10 C s + 17 -0.662609 2 C py 50 0.532220 11 H s + 8 -0.525405 1 C py 47 0.348162 10 C py - Vector 27 Occ=0.000000D+00 E= 3.542085D-01 + Vector 27 Occ=0.000000D+00 E= 3.542105D-01 MO Center= 3.5D-01, 5.9D-02, -2.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.529264 2 C px 30 -1.689244 6 C s - 46 -1.429139 10 C px 31 1.201612 6 C px - 32 -1.132255 6 C py 6 1.112424 1 C s - 52 1.072683 12 H s 50 -1.041815 11 H s - 15 0.954134 2 C s 7 0.926361 1 C px + 16 2.529236 2 C px 30 -1.689189 6 C s + 46 -1.429184 10 C px 31 1.201582 6 C px + 32 -1.132197 6 C py 6 1.112444 1 C s + 52 1.072748 12 H s 50 -1.041885 11 H s + 15 0.954013 2 C s 7 0.926378 1 C px - Vector 28 Occ=0.000000D+00 E= 4.382197D-01 + Vector 28 Occ=0.000000D+00 E= 4.382234D-01 MO Center= 1.2D-01, 1.1D+00, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.134434 2 C py 45 -2.867653 10 C s - 47 2.834714 10 C py 15 2.168759 2 C s - 31 -1.083326 6 C px 7 0.785133 1 C px - 37 0.740417 8 H s 22 0.614414 4 H s - 30 0.584943 6 C s 8 -0.524243 1 C py + 17 3.134419 2 C py 45 -2.867583 10 C s + 47 2.834710 10 C py 15 2.168723 2 C s + 31 -1.083306 6 C px 7 0.785151 1 C px + 37 0.740413 8 H s 22 0.614422 4 H s + 30 0.584902 6 C s 8 -0.524243 1 C py - Vector 29 Occ=0.000000D+00 E= 6.450833D-01 + Vector 29 Occ=0.000000D+00 E= 6.450826D-01 MO Center= -9.5D-02, -6.6D-01, 7.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.653555 6 C px 7 -0.515039 1 C px - 8 0.508118 1 C py 27 -0.495549 6 C px - 3 0.438046 1 C px 21 -0.379502 4 H s - 15 0.355635 2 C s 36 -0.317341 8 H s - 4 -0.312173 1 C py 43 0.289898 10 C py + 31 0.653589 6 C px 7 -0.515046 1 C px + 8 0.508154 1 C py 27 -0.495555 6 C px + 3 0.438057 1 C px 21 -0.379498 4 H s + 15 0.355646 2 C s 36 -0.317346 8 H s + 4 -0.312174 1 C py 43 0.289874 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.835898D-01 + MO Center= -4.7D-01, -1.4D-01, -3.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.694884 1 C px 32 -0.586660 6 C py + 46 -0.586520 10 C px 8 0.566033 1 C py + 17 0.514696 2 C py 3 -0.476669 1 C px + 4 -0.424165 1 C py 28 0.407287 6 C py + 9 -0.396910 1 C pz 42 0.355624 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.196569D-01 + MO Center= -5.2D-01, 1.1D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.726671 1 C pz 7 0.584903 1 C px + 44 -0.552773 10 C pz 48 0.488472 10 C pz + 14 -0.444688 2 C pz 5 -0.402553 1 C pz + 17 0.380687 2 C py 8 0.376383 1 C py + 19 0.377863 3 H s 3 -0.340812 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.261322D-01 + MO Center= 5.8D-01, -1.6D-01, -4.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.903161 2 C py 31 -0.878716 6 C px + 7 0.563941 1 C px 32 0.558285 6 C py + 15 -0.544917 2 C s 28 -0.526886 6 C py + 45 -0.482500 10 C s 27 0.478020 6 C px + 43 0.459742 10 C py 9 -0.380681 1 C pz + + Vector 33 Occ=0.000000D+00 E= 7.783241D-01 + MO Center= 4.6D-01, -8.3D-02, -1.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.064519 6 C pz 17 -0.766053 2 C py + 29 -0.655919 6 C pz 48 0.620164 10 C pz + 9 -0.538178 1 C pz 44 -0.484128 10 C pz + 45 0.444461 10 C s 18 -0.427556 2 C pz + 31 0.419398 6 C px 5 0.316793 1 C pz + + Vector 34 Occ=0.000000D+00 E= 8.065832D-01 + MO Center= 1.6D-01, -6.0D-02, -3.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.415612 2 C py 45 -0.926397 10 C s + 8 -0.817101 1 C py 9 -0.660936 1 C pz + 30 0.550659 6 C s 46 0.476374 10 C px + 6 0.460268 1 C s 44 -0.458349 10 C pz + 43 0.410933 10 C py 32 -0.390311 6 C py + + Vector 35 Occ=0.000000D+00 E= 8.228737D-01 + MO Center= 7.2D-01, 9.0D-02, 8.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.730813 6 C pz 39 0.663561 9 H s + 48 -0.659994 10 C pz 18 0.580887 2 C pz + 31 0.531672 6 C px 44 0.524219 10 C pz + 29 -0.452566 6 C pz 14 -0.443899 2 C pz + 34 -0.423576 7 H s 12 -0.338206 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.617709D-01 + MO Center= -1.6D-01, 8.2D-01, 2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.895048 2 C px 17 -0.748033 2 C py + 31 0.658260 6 C px 49 0.649407 11 H s + 47 -0.565003 10 C py 13 0.477131 2 C py + 51 0.443151 12 H s 18 -0.429265 2 C pz + 12 -0.418598 2 C px 30 -0.416343 6 C s + + Vector 37 Occ=0.000000D+00 E= 8.678444D-01 + MO Center= -7.8D-02, 3.1D-01, 6.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.020259 2 C px 7 0.725715 1 C px + 47 0.577245 10 C py 12 -0.530008 2 C px + 8 0.508812 1 C py 51 -0.499205 12 H s + 18 -0.435251 2 C pz 31 0.412445 6 C px + 39 -0.407409 9 H s 43 -0.393438 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.140122D-01 + MO Center= -1.7D-01, -3.8D-01, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.227243 1 C pz 18 -1.143350 2 C pz + 33 1.058679 6 C pz 17 1.006847 2 C py + 8 -0.795251 1 C py 16 -0.768292 2 C px + 45 -0.697727 10 C s 24 -0.687221 5 H s + 39 0.681140 9 H s 30 0.621060 6 C s + + Vector 39 Occ=0.000000D+00 E= 9.824557D-01 + MO Center= 8.7D-01, -2.9D-02, -2.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.219030 6 C py 16 1.206746 2 C px + 37 1.066417 8 H s 46 -0.980342 10 C px + 52 0.828960 12 H s 6 0.796836 1 C s + 35 -0.645575 7 H s 39 -0.627589 9 H s + 18 -0.571828 2 C pz 31 -0.571435 6 C px + + Vector 40 Occ=0.000000D+00 E= 1.000661D+00 + MO Center= -6.5D-01, -6.2D-01, -2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.379686 1 C py 17 -0.971979 2 C py + 22 -0.907678 4 H s 20 0.808973 3 H s + 45 0.731111 10 C s 4 -0.720041 1 C py + 7 -0.711182 1 C px 30 -0.638949 6 C s + 38 -0.541862 9 H s 19 -0.522961 3 H s + + Vector 41 Occ=0.000000D+00 E= 1.021663D+00 + MO Center= 4.7D-01, -5.9D-01, 3.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.040862 7 H s 34 -0.770067 7 H s + 32 0.723380 6 C py 16 -0.616807 2 C px + 18 -0.555349 2 C pz 39 -0.545181 9 H s + 17 -0.536842 2 C py 33 -0.483978 6 C pz + 6 -0.479829 1 C s 50 0.469629 11 H s + + Vector 42 Occ=0.000000D+00 E= 1.063360D+00 + MO Center= 1.5D-02, 4.3D-01, 7.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.501518 10 C px 52 -1.173054 12 H s + 50 1.078476 11 H s 24 0.849757 5 H s + 42 -0.752261 10 C px 35 -0.731243 7 H s + 37 0.681628 8 H s 32 -0.607136 6 C py + 8 0.523116 1 C py 20 -0.451384 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.077590D+00 + MO Center= -6.3D-01, -4.9D-01, -2.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.122936 3 H s 24 -0.797941 5 H s + 46 0.740237 10 C px 19 -0.730675 3 H s + 52 -0.667058 12 H s 50 0.645529 11 H s + 39 -0.636704 9 H s 23 0.580505 5 H s + 9 0.550701 1 C pz 5 -0.517841 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.089734D+00 + MO Center= -9.2D-01, -4.0D-01, 1.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.893009 4 H s 46 -0.756060 10 C px + 22 -0.727734 4 H s 32 0.566105 6 C py + 23 -0.545082 5 H s 16 -0.470818 2 C px + 24 0.462935 5 H s 31 0.438481 6 C px + 8 -0.390333 1 C py 36 -0.368538 8 H s + + Vector 45 Occ=0.000000D+00 E= 1.133868D+00 + MO Center= -6.3D-01, -7.4D-01, 3.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.083098 6 C px 22 1.053420 4 H s + 17 -0.854783 2 C py 7 0.822613 1 C px + 34 0.647219 7 H s 6 -0.635104 1 C s + 21 -0.626642 4 H s 35 -0.599089 7 H s + 3 -0.589146 1 C px 45 0.589712 10 C s + + Vector 46 Occ=0.000000D+00 E= 1.139461D+00 + MO Center= 7.9D-01, 6.0D-01, -5.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.441009 10 C py 17 1.266684 2 C py + 50 -0.970221 11 H s 37 0.939788 8 H s + 31 -0.841508 6 C px 52 -0.782236 12 H s + 36 -0.709754 8 H s 43 -0.635051 10 C py + 32 0.613838 6 C py 35 0.551050 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.206625D+00 + MO Center= 4.6D-01, -2.2D-01, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.174063 2 C py 45 -1.842537 10 C s + 47 1.184267 10 C py 30 1.125749 6 C s + 15 0.805218 2 C s 7 0.788188 1 C px + 6 0.740822 1 C s 13 -0.730416 2 C py + 32 -0.667732 6 C py 36 0.554925 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.452648D+00 + MO Center= -7.9D-02, 5.0D-01, -6.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.619343 10 C s 41 -1.281737 10 C s + 17 -1.240045 2 C py 11 -0.879220 2 C s + 15 0.714400 2 C s 52 -0.703809 12 H s + 16 -0.698479 2 C px 2 -0.640180 1 C s + 50 -0.572353 11 H s 7 -0.539113 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.492503D+00 + MO Center= 1.5D-02, 7.7D-01, -1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.185769 2 C px 46 -2.719308 10 C px + 30 -2.277824 6 C s 6 1.604343 1 C s + 50 -0.844226 11 H s 12 -0.801514 2 C px + 8 0.742044 1 C py 32 -0.710423 6 C py + 51 0.686541 12 H s 45 0.648056 10 C s + + Vector 50 Occ=0.000000D+00 E= 1.770336D+00 + MO Center= 2.1D-01, 5.3D-03, -1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.644045 1 C s 30 2.470952 6 C s + 45 -2.381891 10 C s 17 1.363227 2 C py + 26 -1.291268 6 C s 2 -1.133793 1 C s + 41 1.009131 10 C s 47 0.850453 10 C py + 37 -0.508303 8 H s 22 -0.495439 4 H s + + Vector 51 Occ=0.000000D+00 E= 1.837206D+00 + MO Center= 4.0D-01, 2.0D-01, 7.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.050140 2 C s 45 -3.352082 10 C s + 30 -3.029601 6 C s 11 -1.654527 2 C s + 16 1.208022 2 C px 47 1.051377 10 C py + 17 1.044088 2 C py 26 1.009879 6 C s + 32 -0.867765 6 C py 41 0.834376 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.046509D+00 + MO Center= -4.3D-01, -6.1D-01, 2.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.674144 1 C s 30 -2.600403 6 C s + 16 2.410811 2 C px 15 -1.966438 2 C s + 2 -1.649229 1 C s 26 1.122664 6 C s + 7 0.862888 1 C px 11 0.785195 2 C s + 45 0.715854 10 C s 32 -0.599287 6 C py center of mass -------------- - x = 0.03788592 y = -0.01920833 z = 0.02034387 + x = 0.03788504 y = -0.01920826 z = 0.02032874 moments of inertia (a.u.) ------------------ - 190.780636567632 -7.899651488609 9.757923715476 - -7.899651488609 213.084770289511 16.258881250812 - 9.757923715476 16.258881250812 373.700320907203 + 190.781420846313 -7.900072402712 9.758130568461 + -7.900072402712 213.083866285830 16.257323278459 + 9.758130568461 16.257323278459 373.700718682079 Multipole analysis of the density --------------------------------- @@ -21496,19 +32589,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.026902 -0.473556 -0.473556 0.920210 - 1 0 1 0 -0.238104 0.699928 0.699928 -1.637959 - 1 0 0 1 0.057548 -0.222205 -0.222205 0.501959 + 1 1 0 0 -0.026905 -0.473546 -0.473546 0.920188 + 1 0 1 0 -0.238020 0.699969 0.699969 -1.637957 + 1 0 0 1 0.057589 -0.221992 -0.221992 0.501573 - 2 2 0 0 -18.933000 -74.093528 -74.093528 129.254057 - 2 1 1 0 0.344242 -2.730625 -2.730625 5.805491 - 2 1 0 1 0.154135 3.322087 3.322087 -6.490040 - 2 0 2 0 -20.091483 -66.389322 -66.389322 112.687161 - 2 0 1 1 -0.375223 4.707122 4.707122 -9.789466 - 2 0 0 2 -20.568843 -17.363794 -17.363794 14.158745 + 2 2 0 0 -18.933009 -74.093298 -74.093298 129.253587 + 2 1 1 0 0.344273 -2.730747 -2.730747 5.805768 + 2 1 0 1 0.154251 3.322146 3.322146 -6.490041 + 2 0 2 0 -20.091482 -66.389475 -66.389475 112.687468 + 2 0 1 1 -0.375358 4.706685 4.706685 -9.788728 + 2 0 0 2 -20.568835 -17.363753 -17.363753 14.158670 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -21529,28 +32683,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.403542 -1.291677 0.253789 -0.002574 -0.003548 -0.005529 - 2 C 0.068625 0.132990 0.065948 0.029323 -0.042061 -0.034528 - 3 H -2.794235 -2.314503 -1.480405 0.000313 0.004786 0.007928 - 4 H -3.964438 -0.013147 0.601318 0.004912 -0.005152 -0.000381 - 5 H -2.351238 -2.669021 1.775398 -0.000862 0.004941 -0.005612 - 6 C 2.362229 -1.368231 0.049956 0.001368 0.002243 0.071214 - 7 H 2.495512 -2.748422 1.583684 0.003978 0.014609 0.018605 - 8 H 4.098680 -0.260647 -0.049043 0.001603 -0.003024 -0.002516 - 9 H 1.683699 -1.605246 -2.221309 -0.047071 0.043102 -0.045015 - 10 C 0.173690 2.623324 -0.263085 -0.000114 -0.010117 -0.014952 - 11 H -1.435451 3.815207 0.056253 0.010059 -0.004662 0.010739 - 12 H 1.981670 3.579387 -0.403586 -0.000935 -0.001116 0.000046 + 1 C -2.403540 -1.291681 0.253771 -0.002575 -0.003550 -0.005532 + 2 C 0.068612 0.132987 0.065891 0.029315 -0.042070 -0.034535 + 3 H -2.794235 -2.314514 -1.480405 0.000316 0.004789 0.007931 + 4 H -3.964428 -0.013150 0.601313 0.004914 -0.005153 -0.000380 + 5 H -2.351229 -2.669011 1.775404 -0.000863 0.004940 -0.005610 + 6 C 2.362223 -1.368241 0.049922 0.001367 0.002248 0.071191 + 7 H 2.495514 -2.748389 1.583745 0.003980 0.014602 0.018618 + 8 H 4.098674 -0.260656 -0.049050 0.001604 -0.003025 -0.002514 + 9 H 1.683682 -1.605237 -2.221297 -0.047071 0.043106 -0.045005 + 10 C 0.173702 2.623341 -0.263053 -0.000110 -0.010099 -0.014948 + 11 H -1.435436 3.815186 0.056253 0.010066 -0.004669 0.010738 + 12 H 1.981663 3.579378 -0.403576 -0.000942 -0.001120 0.000045 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.31562253185683 + neb: final energy -156.31562108956803 neb: running bead 4 NWChem DFT Module @@ -21560,6 +32714,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -21576,9 +32740,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -21607,7 +32771,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -21619,318 +32783,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 138.5 - Time prior to 1st pass: 138.5 + Time after variat. SCF: 25.0 + Time prior to 1st pass: 25.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 172523 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.958D+05 #integrals = 8.877D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 919961 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2485770457 -2.78D+02 6.23D-04 6.20D-04 139.2 - d= 0,ls=0.0,diis 2 -156.2487047611 -1.28D-04 2.15D-04 3.69D-05 139.5 - d= 0,ls=0.0,diis 3 -156.2486976526 7.11D-06 1.60D-04 9.27D-05 139.8 - d= 0,ls=0.0,diis 4 -156.2487101047 -1.25D-05 2.47D-05 7.26D-07 140.1 - d= 0,ls=0.0,diis 5 -156.2487102277 -1.23D-07 5.49D-06 7.33D-08 140.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2487102370 -9.38D-09 1.66D-06 5.94D-09 140.7 - d= 0,ls=0.0,diis 7 -156.2487102378 -7.95D-10 1.09D-06 6.49D-10 141.0 + d= 0,ls=0.0,diis 1 -156.2485765487 -2.78D+02 6.23D-04 6.20D-04 25.0 + d= 0,ls=0.0,diis 2 -156.2487041212 -1.28D-04 2.17D-04 3.76D-05 25.0 + d= 0,ls=0.0,diis 3 -156.2486968665 7.25D-06 1.62D-04 9.43D-05 25.1 + d= 0,ls=0.0,diis 4 -156.2487095528 -1.27D-05 2.45D-05 7.14D-07 25.1 + d= 0,ls=0.0,diis 5 -156.2487096723 -1.20D-07 5.36D-06 7.02D-08 25.2 - Total DFT energy = -156.248710237843 - One electron energy = -448.567696935598 - Coulomb energy = 195.524394799356 - Exchange-Corr. energy = -24.574615320030 - Nuclear repulsion energy = 121.369207218429 + Total DFT energy = -156.248709672318 + One electron energy = -448.567747748671 + Coulomb energy = 195.524051915428 + Exchange-Corr. energy = -24.574576809086 + Nuclear repulsion energy = 121.369562970011 - Numeric. integr. density = 32.000020963549 + Numeric. integr. density = 32.000020973022 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013837D+01 + MO Center= 1.2D+00, -7.1D-01, 1.2D-01, r^2= 6.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.975837 6 C s 10 -0.140456 2 C s + 26 0.108705 6 C s 30 -0.085511 6 C s + 15 0.027993 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013648D+01 + MO Center= 7.8D-02, 2.1D-02, 4.3D-02, r^2= 7.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.976125 2 C s 25 0.140693 6 C s + 11 0.111727 2 C s 15 -0.100041 2 C s + 45 0.031985 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011381D+01 + MO Center= -1.3D+00, -7.1D-01, 1.4D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986140 1 C s 2 0.112753 1 C s + 6 -0.095985 1 C s + Vector 4 Occ=2.000000D+00 E=-1.007655D+01 MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985497 10 C s + 40 0.985497 10 C s 41 0.107139 10 C s + 45 -0.082189 10 C s - Vector 5 Occ=2.000000D+00 E=-8.316215D-01 + Vector 5 Occ=2.000000D+00 E=-8.316313D-01 MO Center= 2.0D-01, -1.1D-01, -1.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.395058 2 C s 30 0.237067 6 C s - 6 0.187275 1 C s 10 -0.170342 2 C s - 11 0.167766 2 C s + 15 0.395064 2 C s 30 0.237061 6 C s + 6 0.187278 1 C s 10 -0.170344 2 C s + 11 0.167768 2 C s 45 0.139223 10 C s + 26 0.115461 6 C s 25 -0.114185 6 C s + 41 0.094104 10 C s 2 0.088560 1 C s - Vector 6 Occ=2.000000D+00 E=-7.016689D-01 + Vector 6 Occ=2.000000D+00 E=-7.016761D-01 MO Center= -5.8D-01, -5.9D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.550297 1 C s 30 -0.313271 6 C s - 1 -0.181564 1 C s 2 0.172086 1 C s - 12 -0.161751 2 C px + 6 0.550302 1 C s 30 -0.313263 6 C s + 1 -0.181565 1 C s 2 0.172088 1 C s + 12 -0.161754 2 C px 21 0.109040 4 H s + 25 0.107970 6 C s 19 0.106638 3 H s + 26 -0.105016 6 C s 23 0.103870 5 H s - Vector 7 Occ=2.000000D+00 E=-6.683274D-01 + Vector 7 Occ=2.000000D+00 E=-6.683310D-01 MO Center= 3.1D-01, 4.5D-01, 3.6D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.416636 10 C s 30 -0.353213 6 C s - 13 0.209824 2 C py 41 0.175756 10 C s - 40 -0.170022 10 C s + 45 0.416623 10 C s 30 -0.353223 6 C s + 13 0.209833 2 C py 41 0.175756 10 C s + 40 -0.170021 10 C s 6 -0.127437 1 C s + 25 0.118064 6 C s 26 -0.117356 6 C s + 49 0.104840 11 H s 15 0.101699 2 C s - Vector 8 Occ=2.000000D+00 E=-5.292860D-01 + Vector 8 Occ=2.000000D+00 E=-5.292902D-01 MO Center= 4.8D-01, -3.9D-02, 1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.456010 2 C s 30 -0.289550 6 C s - 45 -0.261759 10 C s 27 -0.193008 6 C px - 6 -0.171318 1 C s + 15 0.456002 2 C s 30 -0.289561 6 C s + 45 -0.261750 10 C s 27 -0.193012 6 C px + 6 -0.171324 1 C s 43 -0.141472 10 C py + 3 0.135425 1 C px 34 -0.125116 7 H s + 36 -0.125230 8 H s 10 -0.111599 2 C s - Vector 9 Occ=2.000000D+00 E=-4.732211D-01 + Vector 9 Occ=2.000000D+00 E=-4.732265D-01 MO Center= 2.0D-01, -3.7D-01, 3.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.181133 6 C pz 28 0.167471 6 C py - 12 0.165577 2 C px 34 -0.157438 7 H s + 29 -0.181140 6 C pz 28 0.167448 6 C py + 12 0.165581 2 C px 34 -0.157430 7 H s + 3 -0.147969 1 C px 42 0.145106 10 C px + 33 -0.138765 6 C pz 16 0.136143 2 C px + 6 0.130812 1 C s 15 -0.122350 2 C s - Vector 10 Occ=2.000000D+00 E=-4.503747D-01 + Vector 10 Occ=2.000000D+00 E=-4.503783D-01 MO Center= 8.6D-02, 2.7D-01, 3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.225459 10 C py 13 0.206824 2 C py - 27 0.202529 6 C px 45 -0.199256 10 C s - 4 0.184564 1 C py 17 0.157947 2 C py + 43 -0.225466 10 C py 13 0.206825 2 C py + 27 0.202523 6 C px 45 -0.199284 10 C s + 4 0.184555 1 C py 17 0.157955 2 C py + 36 0.134847 8 H s 51 -0.135256 12 H s + 8 0.130860 1 C py 31 0.129783 6 C px - Vector 11 Occ=2.000000D+00 E=-4.296167D-01 + Vector 11 Occ=2.000000D+00 E=-4.296237D-01 MO Center= -5.6D-01, -3.4D-01, 3.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.282602 1 C pz 9 0.212848 1 C pz - 23 0.162550 5 H s + 5 0.282598 1 C pz 9 0.212846 1 C pz + 23 0.162554 5 H s 19 -0.139340 3 H s + 24 0.137280 5 H s 42 0.137535 10 C px + 12 0.130338 2 C px 14 0.130542 2 C pz + 20 -0.126781 3 H s 28 0.117499 6 C py - Vector 12 Occ=2.000000D+00 E=-3.874928D-01 + Vector 12 Occ=2.000000D+00 E=-3.874987D-01 MO Center= -2.6D-01, -6.0D-02, -7.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.202051 10 C py 5 0.179574 1 C pz - 29 -0.179787 6 C pz 13 -0.177555 2 C py - 33 -0.163255 6 C pz 19 -0.161257 3 H s - 4 0.158133 1 C py + 43 0.202048 10 C py 5 0.179585 1 C pz + 29 -0.179785 6 C pz 13 -0.177548 2 C py + 33 -0.163257 6 C pz 19 -0.161269 3 H s + 4 0.158165 1 C py 20 -0.148807 3 H s + 50 0.147217 11 H s 9 0.145122 1 C pz - Vector 13 Occ=2.000000D+00 E=-3.737407D-01 + Vector 13 Occ=2.000000D+00 E=-3.737425D-01 MO Center= -3.8D-01, -3.4D-01, 2.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.215448 1 C px 4 -0.206671 1 C py - 27 0.207454 6 C px 21 -0.202742 4 H s - 22 -0.190799 4 H s 7 0.173448 1 C px - 8 -0.169015 1 C py 36 0.152098 8 H s - 37 0.150190 8 H s + 3 0.215449 1 C px 4 -0.206652 1 C py + 27 0.207456 6 C px 21 -0.202727 4 H s + 22 -0.190781 4 H s 7 0.173447 1 C px + 8 -0.169003 1 C py 36 0.152103 8 H s + 37 0.150195 8 H s 23 0.148233 5 H s - Vector 14 Occ=2.000000D+00 E=-3.480661D-01 + Vector 14 Occ=2.000000D+00 E=-3.480720D-01 MO Center= 6.9D-02, 3.0D-01, -8.4D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.215329 10 C px 3 0.207863 1 C px - 52 0.203189 12 H s 12 -0.191888 2 C px - 51 0.179890 12 H s 46 0.172961 10 C px - 4 0.169390 1 C py 7 0.159038 1 C px - 13 -0.156616 2 C py + 42 0.215332 10 C px 3 0.207852 1 C px + 52 0.203178 12 H s 12 -0.191860 2 C px + 51 0.179887 12 H s 46 0.172963 10 C px + 4 0.169382 1 C py 7 0.159025 1 C px + 13 -0.156623 2 C py 37 0.142369 8 H s - Vector 15 Occ=2.000000D+00 E=-3.345269D-01 + Vector 15 Occ=2.000000D+00 E=-3.345283D-01 MO Center= 3.1D-01, -1.7D-01, -9.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.256231 6 C py 39 -0.209235 9 H s - 32 0.197784 6 C py 14 0.184854 2 C pz - 18 0.161288 2 C pz 12 0.150852 2 C px + 28 0.256235 6 C py 39 -0.209219 9 H s + 32 0.197794 6 C py 14 0.184849 2 C pz + 18 0.161285 2 C pz 12 0.150871 2 C px + 5 -0.149771 1 C pz 35 -0.143067 7 H s + 9 -0.124543 1 C pz 38 -0.122045 9 H s - Vector 16 Occ=2.000000D+00 E=-1.897580D-01 + Vector 16 Occ=2.000000D+00 E=-1.897614D-01 MO Center= 3.6D-01, 4.6D-01, -2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.407361 10 C pz 44 0.345983 10 C pz - 18 0.268544 2 C pz 39 0.253277 9 H s - 33 -0.243801 6 C pz 14 0.206534 2 C pz - 29 -0.180721 6 C pz 32 -0.158580 6 C py + 48 0.407351 10 C pz 44 0.345979 10 C pz + 18 0.268554 2 C pz 39 0.253268 9 H s + 33 -0.243804 6 C pz 14 0.206541 2 C pz + 29 -0.180722 6 C pz 32 -0.158590 6 C py + 28 -0.147277 6 C py 15 -0.119595 2 C s - Vector 17 Occ=0.000000D+00 E= 4.547089D-03 + Vector 17 Occ=0.000000D+00 E= 4.544412D-03 MO Center= 8.9D-01, -7.1D-01, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.014628 9 H s 30 -0.626649 6 C s - 33 0.502208 6 C pz 32 0.290002 6 C py - 29 0.270230 6 C pz 35 0.255936 7 H s - 38 0.231207 9 H s 20 0.196786 3 H s - 6 -0.193024 1 C s 15 -0.152099 2 C s + 39 1.014597 9 H s 30 -0.626738 6 C s + 33 0.502199 6 C pz 32 0.290034 6 C py + 29 0.270224 6 C pz 35 0.256008 7 H s + 38 0.231204 9 H s 20 0.196741 3 H s + 6 -0.193013 1 C s 15 -0.152072 2 C s - Vector 18 Occ=0.000000D+00 E= 4.058545D-02 + Vector 18 Occ=0.000000D+00 E= 4.058453D-02 MO Center= 3.5D-02, 3.8D-01, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.701889 2 C pz 48 -0.580190 10 C pz - 20 0.398147 3 H s 14 0.382962 2 C pz - 39 0.292592 9 H s 44 -0.289559 10 C pz - 30 0.285176 6 C s 45 0.255888 10 C s - 35 -0.242294 7 H s 50 -0.160931 11 H s + 18 0.701906 2 C pz 48 -0.580206 10 C pz + 20 0.398180 3 H s 14 0.382969 2 C pz + 39 0.292794 9 H s 44 -0.289562 10 C pz + 30 0.285083 6 C s 45 0.255816 10 C s + 35 -0.242260 7 H s 50 -0.160885 11 H s - Vector 19 Occ=0.000000D+00 E= 1.335228D-01 - MO Center= 2.7D-02, -7.0D-02, 1.8D-01, r^2= 6.2D+00 + Vector 19 Occ=0.000000D+00 E= 1.335221D-01 + MO Center= 2.8D-02, -7.0D-02, 1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.402685 1 C s 37 -0.954689 8 H s - 22 -0.869231 4 H s 30 0.765880 6 C s - 24 -0.688826 5 H s 52 -0.648396 12 H s - 31 0.553473 6 C px 45 0.547128 10 C s - 20 -0.492494 3 H s 47 0.490174 10 C py + 6 1.402708 1 C s 37 -0.954763 8 H s + 22 -0.869233 4 H s 30 0.765899 6 C s + 24 -0.688853 5 H s 52 -0.648343 12 H s + 31 0.553505 6 C px 45 0.547032 10 C s + 20 -0.492480 3 H s 47 0.490136 10 C py - Vector 20 Occ=0.000000D+00 E= 1.637430D-01 + Vector 20 Occ=0.000000D+00 E= 1.637361D-01 MO Center= 4.9D-01, -8.3D-01, 4.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.201665 7 H s 24 0.897147 5 H s - 37 -0.839123 8 H s 8 0.723961 1 C py - 32 0.693345 6 C py 33 -0.696088 6 C pz - 52 -0.346047 12 H s 22 -0.338548 4 H s - 20 0.307401 3 H s 39 -0.306138 9 H s + 35 1.201668 7 H s 24 0.897289 5 H s + 37 -0.839022 8 H s 8 0.724009 1 C py + 32 0.693335 6 C py 33 -0.696140 6 C pz + 52 -0.345833 12 H s 22 -0.338712 4 H s + 20 0.307317 3 H s 39 -0.306186 9 H s - Vector 21 Occ=0.000000D+00 E= 1.727527D-01 + Vector 21 Occ=0.000000D+00 E= 1.727516D-01 MO Center= -8.0D-01, 2.9D-01, 2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.066790 4 H s 50 0.902360 11 H s - 24 -0.865896 5 H s 7 0.815564 1 C px - 52 -0.724266 12 H s 46 0.698672 10 C px - 8 -0.513127 1 C py 31 0.324634 6 C px - 37 -0.285608 8 H s 16 0.273248 2 C px + 22 1.066720 4 H s 50 0.902380 11 H s + 24 -0.865796 5 H s 7 0.815643 1 C px + 52 -0.724233 12 H s 46 0.698634 10 C px + 8 -0.513002 1 C py 31 0.324653 6 C px + 37 -0.285719 8 H s 16 0.273346 2 C px - Vector 22 Occ=0.000000D+00 E= 1.828635D-01 - MO Center= -1.3D-02, -8.9D-01, 1.9D-01, r^2= 5.7D+00 + Vector 22 Occ=0.000000D+00 E= 1.828581D-01 + MO Center= -1.2D-02, -8.9D-01, 1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.750105 1 C s 30 -1.277468 6 C s - 35 1.082140 7 H s 20 -1.005296 3 H s - 37 0.732686 8 H s 24 -0.720635 5 H s - 22 -0.577611 4 H s 33 -0.504439 6 C pz - 31 -0.340546 6 C px 16 0.296812 2 C px + 6 1.750007 1 C s 30 -1.277579 6 C s + 35 1.082160 7 H s 20 -1.005191 3 H s + 37 0.732836 8 H s 24 -0.720639 5 H s + 22 -0.577692 4 H s 33 -0.504470 6 C pz + 31 -0.340600 6 C px 16 0.296797 2 C px - Vector 23 Occ=0.000000D+00 E= 2.053273D-01 - MO Center= 3.8D-01, 6.7D-01, -8.0D-02, r^2= 5.8D+00 + Vector 23 Occ=0.000000D+00 E= 2.053291D-01 + MO Center= 3.8D-01, 6.6D-01, -8.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.569342 10 C s 30 -1.338085 6 C s - 52 -1.051057 12 H s 50 -0.973916 11 H s - 37 0.767473 8 H s 20 0.747029 3 H s - 15 0.658317 2 C s 6 -0.616809 1 C s - 35 0.571415 7 H s 17 -0.540051 2 C py + 45 1.568715 10 C s 30 -1.337962 6 C s + 52 -1.050754 12 H s 50 -0.973603 11 H s + 37 0.767279 8 H s 20 0.747991 3 H s + 15 0.658835 2 C s 6 -0.616950 1 C s + 35 0.571303 7 H s 17 -0.540047 2 C py - Vector 24 Occ=0.000000D+00 E= 2.112526D-01 + Vector 24 Occ=0.000000D+00 E= 2.112538D-01 MO Center= -1.0D+00, -3.4D-01, -1.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.342165 3 H s 9 1.188339 1 C pz - 45 -1.138532 10 C s 24 -0.843608 5 H s - 22 -0.812417 4 H s 52 0.635885 12 H s - 50 0.556218 11 H s 15 0.537939 2 C s - 18 -0.398966 2 C pz 5 0.309835 1 C pz + 20 1.341766 3 H s 9 1.188044 1 C pz + 45 -1.139544 10 C s 24 -0.843481 5 H s + 22 -0.812317 4 H s 52 0.636619 12 H s + 50 0.556782 11 H s 15 0.537507 2 C s + 18 -0.398896 2 C pz 5 0.309763 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.458623D-01 + Vector 25 Occ=0.000000D+00 E= 2.458604D-01 MO Center= 1.6D-02, 2.9D-01, 2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.957256 11 H s 22 -0.909545 4 H s - 37 0.904428 8 H s 8 0.870452 1 C py - 35 -0.867958 7 H s 52 -0.830477 12 H s - 32 -0.762535 6 C py 46 0.749150 10 C px - 24 0.681986 5 H s 6 0.599674 1 C s + 50 0.957259 11 H s 22 -0.909580 4 H s + 37 0.904387 8 H s 8 0.870527 1 C py + 35 -0.867828 7 H s 52 -0.830467 12 H s + 32 -0.762466 6 C py 46 0.749110 10 C px + 24 0.681850 5 H s 6 0.599958 1 C s - Vector 26 Occ=0.000000D+00 E= 2.643334D-01 + Vector 26 Occ=0.000000D+00 E= 2.643322D-01 MO Center= -3.8D-01, -1.9D-01, 1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.900123 2 C s 6 -1.160869 1 C s - 7 -1.149407 1 C px 31 0.945950 6 C px - 30 -0.902749 6 C s 45 -0.793750 10 C s - 50 0.737823 11 H s 17 -0.622396 2 C py - 46 0.524879 10 C px 8 -0.474839 1 C py + 15 2.900060 2 C s 6 -1.160737 1 C s + 7 -1.149374 1 C px 31 0.945961 6 C px + 30 -0.902817 6 C s 45 -0.793828 10 C s + 50 0.738037 11 H s 17 -0.622407 2 C py + 46 0.524969 10 C px 8 -0.474748 1 C py - Vector 27 Occ=0.000000D+00 E= 3.633351D-01 + Vector 27 Occ=0.000000D+00 E= 3.633339D-01 MO Center= 4.8D-01, -4.6D-03, 2.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.609448 2 C px 30 -1.824242 6 C s - 15 1.470434 2 C s 46 -1.344539 10 C px - 31 1.283607 6 C px 32 -1.289601 6 C py - 6 1.048207 1 C s 52 0.987659 12 H s - 50 -0.961343 11 H s 7 0.899137 1 C px + 16 2.609447 2 C px 30 -1.824224 6 C s + 15 1.470308 2 C s 46 -1.344622 10 C px + 31 1.283605 6 C px 32 -1.289545 6 C py + 6 1.048226 1 C s 52 0.987757 12 H s + 50 -0.961429 11 H s 7 0.899137 1 C px - Vector 28 Occ=0.000000D+00 E= 4.337672D-01 + Vector 28 Occ=0.000000D+00 E= 4.337721D-01 MO Center= 1.8D-01, 9.4D-01, -1.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.078417 2 C py 45 -2.721642 10 C s - 47 2.672109 10 C py 15 1.840835 2 C s - 31 -1.259177 6 C px 37 0.794351 8 H s - 30 0.778623 6 C s 7 0.726120 1 C px - 18 -0.600877 2 C pz 22 0.584420 4 H s + 17 3.078469 2 C py 45 -2.721719 10 C s + 47 2.672202 10 C py 15 1.840994 2 C s + 31 -1.259111 6 C px 37 0.794323 8 H s + 30 0.778552 6 C s 7 0.726151 1 C px + 18 -0.600810 2 C pz 22 0.584425 4 H s - Vector 29 Occ=0.000000D+00 E= 6.442084D-01 + Vector 29 Occ=0.000000D+00 E= 6.442059D-01 MO Center= -1.6D-01, -6.0D-01, 1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.584354 6 C px 7 -0.501561 1 C px - 27 -0.499165 6 C px 8 0.493977 1 C py - 3 0.417982 1 C px 21 -0.390568 4 H s - 4 -0.325689 1 C py 43 0.311557 10 C py - 23 0.290867 5 H s 36 -0.284498 8 H s + 31 0.584346 6 C px 7 -0.501517 1 C px + 27 -0.499176 6 C px 8 0.494008 1 C py + 3 0.417978 1 C px 21 -0.390560 4 H s + 4 -0.325703 1 C py 43 0.311541 10 C py + 23 0.290873 5 H s 36 -0.284496 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.773380D-01 + MO Center= -4.2D-01, -2.1D-01, -7.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.668559 1 C px 32 -0.612795 6 C py + 9 -0.523325 1 C pz 46 -0.522609 10 C px + 3 -0.477474 1 C px 17 0.471667 2 C py + 8 0.450360 1 C py 28 0.418841 6 C py + 4 -0.366621 1 C py 39 0.354554 9 H s + + Vector 31 Occ=0.000000D+00 E= 7.180544D-01 + MO Center= -4.1D-01, -2.3D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.746735 1 C px 9 0.597516 1 C pz + 8 0.514304 1 C py 17 0.482351 2 C py + 15 -0.451541 2 C s 3 -0.438003 1 C px + 14 -0.383069 2 C pz 44 -0.381245 10 C pz + 19 0.359784 3 H s 4 -0.344984 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.397924D-01 + MO Center= 3.4D-01, -2.9D-01, 3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.696166 6 C px 9 0.671147 1 C pz + 32 -0.498362 6 C py 28 0.484269 6 C py + 17 -0.477688 2 C py 27 -0.427416 6 C px + 15 0.386229 2 C s 5 -0.372722 1 C pz + 14 -0.338258 2 C pz 43 -0.337169 10 C py + + Vector 33 Occ=0.000000D+00 E= 7.744491D-01 + MO Center= 6.8D-01, -2.7D-01, -3.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.089381 9 H s 38 -0.645877 9 H s + 18 0.642004 2 C pz 33 0.628093 6 C pz + 8 -0.572931 1 C py 17 0.507157 2 C py + 46 0.487732 10 C px 14 -0.439324 2 C pz + 9 -0.428007 1 C pz 29 -0.406544 6 C pz + + Vector 34 Occ=0.000000D+00 E= 7.924162D-01 + MO Center= 6.4D-01, 1.6D-01, -7.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.995011 6 C pz 17 -0.877969 2 C py + 48 0.753248 10 C pz 29 -0.633972 6 C pz + 44 -0.552451 10 C pz 18 -0.518911 2 C pz + 45 0.492338 10 C s 31 0.474005 6 C px + 15 0.361195 2 C s 43 -0.343749 10 C py + + Vector 35 Occ=0.000000D+00 E= 8.017330D-01 + MO Center= 1.6D-01, 4.0D-01, -3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043309 2 C py 44 -0.731599 10 C pz + 45 -0.683690 10 C s 48 0.584691 10 C pz + 8 -0.540180 1 C py 9 -0.524008 1 C pz + 33 -0.438625 6 C pz 43 0.345467 10 C py + 32 -0.341026 6 C py 29 0.336563 6 C pz + + Vector 36 Occ=0.000000D+00 E= 8.589525D-01 + MO Center= -1.8D-02, 1.6D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.275423 2 C px 31 0.822052 6 C px + 12 -0.660910 2 C px 7 0.602970 1 C px + 17 -0.559468 2 C py 49 0.483704 11 H s + 8 0.450288 1 C py 30 -0.424602 6 C s + 47 -0.385934 10 C py 39 -0.370413 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.702129D-01 + MO Center= 6.3D-02, 8.0D-01, -3.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.819360 10 C py 16 0.810568 2 C px + 51 -0.598145 12 H s 7 0.549747 1 C px + 13 -0.519904 2 C py 43 -0.494278 10 C py + 17 0.479420 2 C py 8 0.452766 1 C py + 12 -0.407249 2 C px 49 -0.406697 11 H s + + Vector 38 Occ=0.000000D+00 E= 9.079195D-01 + MO Center= -1.8D-01, -4.2D-01, -3.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.155845 2 C py 9 1.130966 1 C pz + 18 -1.099777 2 C pz 16 -0.887074 2 C px + 45 -0.832368 10 C s 8 -0.818575 1 C py + 30 0.740071 6 C s 33 0.703058 6 C pz + 24 -0.680339 5 H s 35 -0.626251 7 H s + + Vector 39 Occ=0.000000D+00 E= 9.736261D-01 + MO Center= 4.8D-01, -9.3D-02, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.047674 2 C py 37 0.862935 8 H s + 45 -0.843485 10 C s 32 -0.834053 6 C py + 46 -0.720077 10 C px 6 0.696955 1 C s + 18 -0.685244 2 C pz 39 -0.637371 9 H s + 16 0.621314 2 C px 33 0.602992 6 C pz + + Vector 40 Occ=0.000000D+00 E= 9.990431D-01 + MO Center= -2.4D-01, -4.5D-01, 1.4D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.353177 1 C py 16 1.055519 2 C px + 32 -0.984097 6 C py 22 -0.907138 4 H s + 30 -0.813579 6 C s 20 0.723654 3 H s + 37 0.710396 8 H s 35 -0.658113 7 H s + 7 -0.606247 1 C px 4 -0.600628 1 C py + + Vector 41 Occ=0.000000D+00 E= 1.035318D+00 + MO Center= 1.3D-01, -3.7D-01, 1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.951591 7 H s 46 0.917927 10 C px + 16 -0.768350 2 C px 32 0.716962 6 C py + 20 0.662043 3 H s 17 -0.642005 2 C py + 50 0.637339 11 H s 34 -0.603075 7 H s + 6 -0.597694 1 C s 18 -0.593442 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.064585D+00 + MO Center= -4.4D-01, -1.4D-01, 6.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.288762 10 C px 24 1.052287 5 H s + 52 -0.936558 12 H s 50 0.914731 11 H s + 20 -0.774426 3 H s 35 -0.648241 7 H s + 42 -0.625309 10 C px 9 -0.612286 1 C pz + 19 0.555820 3 H s 37 0.553009 8 H s + + Vector 43 Occ=0.000000D+00 E= 1.084316D+00 + MO Center= -2.1D-01, 1.1D-01, -7.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.054085 10 C px 52 -1.044949 12 H s + 20 0.785524 3 H s 50 0.772499 11 H s + 23 0.632590 5 H s 24 -0.632603 5 H s + 37 0.604464 8 H s 42 -0.597606 10 C px + 19 -0.491419 3 H s 51 0.472857 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.093567D+00 + MO Center= -1.0D+00, -3.1D-01, 1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.929912 4 H s 22 -0.824234 4 H s + 46 -0.675335 10 C px 32 0.497289 6 C py + 23 -0.487670 5 H s 20 0.428137 3 H s + 19 -0.373862 3 H s 24 0.361931 5 H s + 30 0.363640 6 C s 16 -0.343545 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.138293D+00 + MO Center= 7.8D-01, -3.2D-01, 2.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.352821 6 C px 17 1.257597 2 C py + 16 -1.068818 2 C px 37 1.011978 8 H s + 47 0.984654 10 C py 35 0.911327 7 H s + 34 -0.568430 7 H s 18 -0.538693 2 C pz + 32 0.537586 6 C py 36 -0.533258 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.142168D+00 + MO Center= -5.3D-01, 4.6D-02, 9.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.003755 10 C py 22 0.985939 4 H s + 7 0.856115 1 C px 50 -0.822669 11 H s + 52 -0.588727 12 H s 21 -0.567628 4 H s + 32 0.559652 6 C py 24 0.547807 5 H s + 43 -0.536398 10 C py 3 -0.486322 1 C px + + Vector 47 Occ=0.000000D+00 E= 1.215677D+00 + MO Center= 5.3D-01, -1.5D-01, -1.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.366967 2 C py 45 -1.968091 10 C s + 47 1.198463 10 C py 32 -0.986362 6 C py + 6 0.962721 1 C s 30 0.947794 6 C s + 15 0.914380 2 C s 31 -0.769319 6 C px + 13 -0.734971 2 C py 16 0.682535 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.469940D+00 + MO Center= -1.2D-01, 3.4D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.742624 2 C px 30 -1.871048 6 C s + 45 -1.870105 10 C s 46 -1.563825 10 C px + 17 0.870875 2 C py 41 0.860251 10 C s + 52 0.783005 12 H s 11 0.707298 2 C s + 2 0.661131 1 C s 7 0.649059 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.508635D+00 + MO Center= 5.6D-03, 8.3D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.075757 2 C px 45 2.365435 10 C s + 46 -1.962196 10 C px 6 1.745014 1 C s + 30 -1.664181 6 C s 17 -1.170952 2 C py + 41 -1.113375 10 C s 50 -0.996302 11 H s + 31 0.590242 6 C px 12 -0.570170 2 C px + + Vector 50 Occ=0.000000D+00 E= 1.710018D+00 + MO Center= 8.9D-01, -3.1D-01, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.821533 6 C s 15 -2.064318 2 C s + 26 -1.726647 6 C s 6 1.375566 1 C s + 45 -1.010872 10 C s 17 0.915246 2 C py + 32 0.768269 6 C py 37 -0.671204 8 H s + 41 0.610161 10 C s 31 -0.578851 6 C px + + Vector 51 Occ=0.000000D+00 E= 1.850264D+00 + MO Center= -1.5D-01, 1.6D-01, -3.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -3.450329 10 C s 15 3.392544 2 C s + 6 2.928266 1 C s 30 -2.171704 6 C s + 16 2.124947 2 C px 17 1.369411 2 C py + 2 -1.200572 1 C s 11 -1.196008 2 C s + 47 1.159009 10 C py 41 1.041820 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.054883D+00 + MO Center= -4.5D-01, -3.9D-01, -5.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.214923 1 C s 15 -3.829461 2 C s + 45 1.547748 10 C s 2 -1.497146 1 C s + 11 1.398271 2 C s 16 1.268645 2 C px + 7 0.793716 1 C px 30 -0.737298 6 C s + 26 0.640445 6 C s 47 -0.613505 10 C py center of mass -------------- - x = 0.05784508 y = -0.05271900 z = 0.03011111 + x = 0.05784207 y = -0.05272025 z = 0.03009428 moments of inertia (a.u.) ------------------ - 188.793885005919 -11.258222205536 4.547617318018 - -11.258222205536 214.259503122496 26.043683439103 - 4.547617318018 26.043683439103 366.826701828956 + 188.793315611363 -11.258822921874 4.548103740351 + -11.258822921874 214.257226471979 26.041963009994 + 4.548103740351 26.041963009994 366.824978589839 Multipole analysis of the density --------------------------------- @@ -21939,19 +33358,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.026032 -0.727611 -0.727611 1.429191 - 1 0 1 0 -0.346174 1.073173 1.073173 -2.492520 - 1 0 0 1 0.092072 -0.329482 -0.329482 0.751035 + 1 1 0 0 -0.026091 -0.727603 -0.727603 1.429115 + 1 0 1 0 -0.345985 1.073283 1.073283 -2.492551 + 1 0 0 1 0.092028 -0.329289 -0.329289 0.750606 - 2 2 0 0 -18.948002 -73.350585 -73.350585 127.753168 - 2 1 1 0 0.410169 -3.896554 -3.896554 8.203278 - 2 1 0 1 0.241254 1.788116 1.788116 -3.334979 - 2 0 2 0 -20.609038 -65.013972 -65.013972 109.418905 - 2 0 1 1 -0.429873 7.687862 7.687862 -15.805597 - 2 0 0 2 -20.541102 -18.398993 -18.398993 16.256883 + 2 2 0 0 -18.947893 -73.350028 -73.350028 127.752163 + 2 1 1 0 0.410331 -3.896662 -3.896662 8.203655 + 2 1 0 1 0.241301 1.788224 1.788224 -3.335147 + 2 0 2 0 -20.608643 -65.013652 -65.013652 109.418661 + 2 0 1 1 -0.430000 7.687378 7.687378 -15.804755 + 2 0 0 2 -20.540869 -18.398755 -18.398755 16.256642 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -21972,28 +33452,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.378787 -1.337296 0.268175 -0.001804 -0.003881 -0.007059 - 2 C 0.102838 0.070104 0.078141 0.042541 -0.056217 -0.028642 - 3 H -2.816664 -2.276884 -1.492164 0.001233 0.005932 0.009900 - 4 H -3.913328 -0.059628 0.695444 0.005821 -0.006803 -0.001110 - 5 H -2.318688 -2.770634 1.727707 -0.001282 0.006483 -0.007032 - 6 C 2.375225 -1.361797 0.223617 -0.015352 0.007126 0.071175 - 7 H 2.472390 -2.796922 1.691342 0.003867 0.018618 0.018133 - 8 H 4.117466 -0.276013 0.121962 0.001580 -0.003031 -0.002032 - 9 H 1.409181 -1.120815 -2.366176 -0.050925 0.053179 -0.045893 - 10 C 0.203522 2.554483 -0.413511 0.002037 -0.014880 -0.021000 - 11 H -1.363679 3.769405 -0.024613 0.013420 -0.004991 0.013167 - 12 H 2.025726 3.486010 -0.541006 -0.001137 -0.001535 0.000392 + 1 C -2.378781 -1.337298 0.268156 -0.001801 -0.003883 -0.007062 + 2 C 0.102824 0.070107 0.078088 0.042534 -0.056209 -0.028649 + 3 H -2.816662 -2.276892 -1.492162 0.001235 0.005935 0.009904 + 4 H -3.913317 -0.059631 0.695439 0.005821 -0.006803 -0.001110 + 5 H -2.318680 -2.770625 1.727713 -0.001284 0.006482 -0.007030 + 6 C 2.375205 -1.361806 0.223575 -0.015359 0.007132 0.071160 + 7 H 2.472391 -2.796888 1.691402 0.003869 0.018610 0.018141 + 8 H 4.117464 -0.276014 0.121955 0.001585 -0.003029 -0.002030 + 9 H 1.409166 -1.120804 -2.366163 -0.050922 0.053179 -0.045889 + 10 C 0.203536 2.554484 -0.413481 0.002040 -0.014884 -0.020995 + 11 H -1.363660 3.769381 -0.024608 0.013425 -0.004994 0.013167 + 12 H 2.025718 3.485998 -0.540996 -0.001142 -0.001536 0.000392 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.24871023784297 + neb: final energy -156.24870967231755 neb: running bead 5 NWChem DFT Module @@ -22003,6 +33483,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -22019,9 +33509,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -22050,7 +33540,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -22062,318 +33552,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 141.8 - Time prior to 1st pass: 141.8 + Time after variat. SCF: 25.4 + Time prior to 1st pass: 25.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215619 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.963D+05 #integrals = 8.907D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1886827158 -2.78D+02 3.60D-04 2.97D-04 142.5 - d= 0,ls=0.0,diis 2 -156.1887254561 -4.27D-05 3.04D-04 4.39D-05 142.8 - d= 0,ls=0.0,diis 3 -156.1887079561 1.75D-05 2.60D-04 1.54D-04 143.1 - d= 0,ls=0.0,diis 4 -156.1887307601 -2.28D-05 5.34D-05 5.87D-06 143.4 - d= 0,ls=0.0,diis 5 -156.1887317276 -9.67D-07 9.54D-06 1.21D-07 143.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1887317425 -1.49D-08 2.62D-06 2.09D-08 144.0 - d= 0,ls=0.0,diis 7 -156.1887317454 -2.89D-09 4.21D-06 3.99D-09 144.3 + d= 0,ls=0.0,diis 1 -156.1886818492 -2.78D+02 3.60D-04 2.97D-04 25.5 + d= 0,ls=0.0,diis 2 -156.1887244971 -4.26D-05 3.02D-04 4.39D-05 25.5 + d= 0,ls=0.0,diis 3 -156.1887072433 1.73D-05 2.59D-04 1.52D-04 25.5 + d= 0,ls=0.0,diis 4 -156.1887297604 -2.25D-05 5.40D-05 6.06D-06 25.6 + d= 0,ls=0.0,diis 5 -156.1887307579 -9.97D-07 9.51D-06 1.19D-07 25.6 - Total DFT energy = -156.188731745437 - One electron energy = -448.606666284761 - Coulomb energy = 195.540266715466 - Exchange-Corr. energy = -24.562750348974 - Nuclear repulsion energy = 121.440418172832 + Total DFT energy = -156.188730757859 + One electron energy = -448.605902045321 + Coulomb energy = 195.539345535755 + Exchange-Corr. energy = -24.562714199263 + Nuclear repulsion energy = 121.440539950970 - Numeric. integr. density = 31.999993815918 + Numeric. integr. density = 31.999993801520 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007369D+01 + Vector 1 Occ=2.000000D+00 E=-1.015846D+01 + MO Center= 7.7D-02, -3.0D-03, 3.9D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986526 2 C s 11 0.114705 2 C s + 15 -0.109856 2 C s 45 0.031505 10 C s + 30 0.027893 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011965D+01 + MO Center= -1.2D+00, -7.3D-01, 1.5D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.971293 1 C s 25 -0.171701 6 C s + 2 0.111428 1 C s 6 -0.095916 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011843D+01 + MO Center= 1.2D+00, -7.2D-01, 2.1D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.970622 6 C s 1 0.171289 1 C s + 26 0.106147 6 C s 30 -0.077842 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.007366D+01 MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985577 10 C s + 40 0.985577 10 C s 41 0.107485 10 C s + 45 -0.081649 10 C s - Vector 5 Occ=2.000000D+00 E=-8.399751D-01 + Vector 5 Occ=2.000000D+00 E=-8.399763D-01 MO Center= 1.5D-01, -9.8D-02, -2.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.449559 2 C s 6 0.193312 1 C s - 10 -0.176824 2 C s 30 0.176729 6 C s - 11 0.169969 2 C s + 15 0.449555 2 C s 6 0.193311 1 C s + 10 -0.176823 2 C s 30 0.176765 6 C s + 11 0.169966 2 C s 45 0.125299 10 C s + 26 0.108354 6 C s 25 -0.103467 6 C s + 41 0.092870 10 C s 2 0.090652 1 C s - Vector 6 Occ=2.000000D+00 E=-7.056229D-01 - MO Center= -6.8D-01, -5.5D-01, 1.1D-01, r^2= 2.3D+00 + Vector 6 Occ=2.000000D+00 E=-7.056250D-01 + MO Center= -6.7D-01, -5.5D-01, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558347 1 C s 30 -0.235163 6 C s - 1 -0.184943 1 C s 2 0.175843 1 C s - 12 -0.163044 2 C px + 6 0.558334 1 C s 30 -0.235248 6 C s + 1 -0.184940 1 C s 2 0.175840 1 C s + 12 -0.163059 2 C px 19 0.110898 3 H s + 21 0.110293 4 H s 23 0.107778 5 H s + 45 -0.106359 10 C s 25 0.089985 6 C s - Vector 7 Occ=2.000000D+00 E=-6.637763D-01 - MO Center= 4.5D-01, 3.2D-01, 4.0D-02, r^2= 2.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.637724D-01 + MO Center= 4.4D-01, 3.2D-01, 4.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.398311 10 C s 30 0.383472 6 C s - 13 -0.209050 2 C py 41 -0.163306 10 C s - 40 0.160212 10 C s + 45 -0.398302 10 C s 30 0.383448 6 C s + 13 -0.209053 2 C py 41 -0.163313 10 C s + 40 0.160220 10 C s 26 0.137285 6 C s + 25 -0.135974 6 C s 49 -0.101658 11 H s + 34 0.100932 7 H s 51 -0.084750 12 H s - Vector 8 Occ=2.000000D+00 E=-5.311505D-01 - MO Center= 4.4D-01, 8.6D-03, 9.5D-02, r^2= 3.5D+00 + Vector 8 Occ=2.000000D+00 E=-5.311552D-01 + MO Center= 4.4D-01, 8.5D-03, 9.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477487 2 C s 30 -0.312418 6 C s - 45 -0.294152 10 C s 6 -0.168645 1 C s - 27 -0.168751 6 C px + 15 0.477463 2 C s 30 -0.312401 6 C s + 45 -0.294150 10 C s 6 -0.168646 1 C s + 27 -0.168789 6 C px 3 0.136533 1 C px + 43 -0.136357 10 C py 36 -0.121418 8 H s + 34 -0.120049 7 H s 10 -0.106601 2 C s - Vector 9 Occ=2.000000D+00 E=-4.761791D-01 - MO Center= -3.1D-03, -3.0D-01, -8.5D-04, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.761826D-01 + MO Center= -3.0D-03, -3.1D-01, -8.0D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.174020 2 C px 3 0.163920 1 C px - 16 -0.160206 2 C px + 12 -0.174009 2 C px 3 0.163929 1 C px + 16 -0.160192 2 C px 28 -0.146321 6 C py + 29 0.145666 6 C pz 42 -0.141063 10 C px + 14 0.137969 2 C pz 6 -0.136758 1 C s + 19 -0.133160 3 H s 34 0.128465 7 H s - Vector 10 Occ=2.000000D+00 E=-4.500217D-01 - MO Center= 1.2D-02, 7.6D-02, 8.7D-02, r^2= 3.4D+00 + Vector 10 Occ=2.000000D+00 E=-4.500199D-01 + MO Center= 1.1D-02, 7.6D-02, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.210489 1 C py 27 0.202171 6 C px - 45 -0.191020 10 C s 43 -0.189558 10 C py - 13 0.184779 2 C py + 4 0.210519 1 C py 27 0.202172 6 C px + 45 -0.191037 10 C s 43 -0.189527 10 C py + 13 0.184725 2 C py 8 0.148017 1 C py + 17 0.148638 2 C py 51 -0.135249 12 H s + 23 -0.130608 5 H s 36 0.125999 8 H s - Vector 11 Occ=2.000000D+00 E=-4.346617D-01 + Vector 11 Occ=2.000000D+00 E=-4.346623D-01 MO Center= -5.9D-01, -4.2D-01, 4.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.287050 1 C pz 9 0.219360 1 C pz - 19 -0.158489 3 H s + 5 0.287041 1 C pz 9 0.219352 1 C pz + 19 -0.158498 3 H s 28 0.148991 6 C py + 20 -0.141900 3 H s 14 0.126209 2 C pz + 23 0.124991 5 H s 12 0.121973 2 C px + 18 0.102756 2 C pz 43 -0.101668 10 C py - Vector 12 Occ=2.000000D+00 E=-3.788530D-01 + Vector 12 Occ=2.000000D+00 E=-3.788491D-01 MO Center= -6.7D-01, -1.9D-01, 1.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.250818 1 C py 13 -0.218572 2 C py - 43 0.215683 10 C py 8 0.204171 1 C py - 21 0.201952 4 H s 22 0.196551 4 H s - 27 -0.165134 6 C px 17 -0.150914 2 C py + 4 0.250802 1 C py 13 -0.218510 2 C py + 43 0.215629 10 C py 8 0.204160 1 C py + 21 0.201978 4 H s 22 0.196573 4 H s + 27 -0.165218 6 C px 17 -0.150884 2 C py + 3 -0.145503 1 C px 23 -0.144565 5 H s - Vector 13 Occ=2.000000D+00 E=-3.704496D-01 + Vector 13 Occ=2.000000D+00 E=-3.704549D-01 MO Center= 4.8D-01, -1.1D-01, 9.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.175906 10 C px 36 -0.170811 8 H s - 29 0.167871 6 C pz 37 -0.159560 8 H s - 27 -0.158497 6 C px 34 0.157185 7 H s - 3 -0.152239 1 C px 28 -0.150657 6 C py + 42 0.175838 10 C px 36 -0.170803 8 H s + 29 0.167889 6 C pz 37 -0.159551 8 H s + 27 -0.158455 6 C px 34 0.157202 7 H s + 3 -0.152271 1 C px 28 -0.150659 6 C py + 33 0.146157 6 C pz 35 0.140780 7 H s - Vector 14 Occ=2.000000D+00 E=-3.506883D-01 + Vector 14 Occ=2.000000D+00 E=-3.506916D-01 MO Center= 1.3D-01, -4.1D-01, -1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.252924 9 H s 28 0.230128 6 C py - 14 0.213600 2 C pz 5 -0.198149 1 C pz - 18 0.193605 2 C pz 32 0.176978 6 C py - 9 -0.169864 1 C pz 38 -0.159994 9 H s + 39 -0.252995 9 H s 28 0.230123 6 C py + 14 0.213654 2 C pz 5 -0.198200 1 C pz + 18 0.193659 2 C pz 32 0.177006 6 C py + 9 -0.169910 1 C pz 38 -0.160059 9 H s + 19 0.145955 3 H s 35 -0.138574 7 H s - Vector 15 Occ=2.000000D+00 E=-3.485215D-01 - MO Center= 7.0D-02, 6.5D-01, -9.2D-02, r^2= 3.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.485154D-01 + MO Center= 6.9D-02, 6.5D-01, -9.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.267539 10 C px 52 0.221331 12 H s - 46 0.214645 10 C px 12 -0.212457 2 C px - 51 0.203695 12 H s 3 0.195516 1 C px - 4 0.155280 1 C py 7 0.152710 1 C px - 49 -0.150797 11 H s + 42 0.267661 10 C px 52 0.221391 12 H s + 46 0.214724 10 C px 12 -0.212501 2 C px + 51 0.203769 12 H s 3 0.195411 1 C px + 4 0.155339 1 C py 7 0.152623 1 C px + 49 -0.150906 11 H s 50 -0.139869 11 H s - Vector 16 Occ=2.000000D+00 E=-1.567656D-01 + Vector 16 Occ=2.000000D+00 E=-1.567597D-01 MO Center= 5.7D-01, 3.6D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.456386 10 C pz 33 -0.368033 6 C pz - 44 0.348344 10 C pz 29 -0.241181 6 C pz - 32 -0.214787 6 C py 28 -0.188696 6 C py - 39 0.179013 9 H s 18 0.160954 2 C pz + 48 0.456362 10 C pz 33 -0.368063 6 C pz + 44 0.348327 10 C pz 29 -0.241198 6 C pz + 32 -0.214812 6 C py 28 -0.188706 6 C py + 39 0.178947 9 H s 18 0.160997 2 C pz + 30 0.110217 6 C s 14 0.099033 2 C pz - Vector 17 Occ=0.000000D+00 E=-5.035290D-02 + Vector 17 Occ=0.000000D+00 E=-5.035900D-02 MO Center= 7.3D-01, -3.9D-01, -7.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.896795 9 H s 33 0.385493 6 C pz - 30 -0.354864 6 C s 38 0.271422 9 H s - 29 0.263863 6 C pz 32 0.195600 6 C py - 18 0.186368 2 C pz 45 -0.186116 10 C s - 20 0.159203 3 H s 15 -0.157822 2 C s + 39 0.896789 9 H s 33 0.385461 6 C pz + 30 -0.354874 6 C s 38 0.271427 9 H s + 29 0.263851 6 C pz 32 0.195607 6 C py + 18 0.186343 2 C pz 45 -0.186128 10 C s + 20 0.159187 3 H s 15 -0.157825 2 C s - Vector 18 Occ=0.000000D+00 E= 3.247285D-02 + Vector 18 Occ=0.000000D+00 E= 3.247686D-02 MO Center= 1.1D-01, 1.8D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.744764 2 C pz 48 -0.482084 10 C pz - 20 0.419232 3 H s 39 0.402217 9 H s + 18 0.744771 2 C pz 48 -0.482100 10 C pz + 20 0.419243 3 H s 39 0.402305 9 H s 14 0.389604 2 C pz 30 0.296624 6 C s - 45 0.286196 10 C s 15 -0.279549 2 C s - 44 -0.241076 10 C pz 33 -0.219663 6 C pz + 45 0.286151 10 C s 15 -0.279610 2 C s + 44 -0.241083 10 C pz 33 -0.219605 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.331968D-01 + Vector 19 Occ=0.000000D+00 E= 1.331975D-01 MO Center= -2.7D-01, -3.0D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.551968 1 C s 24 -0.879333 5 H s - 22 -0.863401 4 H s 37 -0.773421 8 H s - 30 0.699050 6 C s 52 -0.616915 12 H s - 20 -0.562488 3 H s 45 0.520131 10 C s - 31 0.494226 6 C px 35 -0.473143 7 H s + 6 1.551918 1 C s 24 -0.879429 5 H s + 22 -0.863283 4 H s 37 -0.773551 8 H s + 30 0.699248 6 C s 52 -0.616789 12 H s + 20 -0.562453 3 H s 45 0.519973 10 C s + 31 0.494287 6 C px 35 -0.473308 7 H s - Vector 20 Occ=0.000000D+00 E= 1.650630D-01 + Vector 20 Occ=0.000000D+00 E= 1.650570D-01 MO Center= 1.0D-01, -7.8D-01, 5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.018332 7 H s 24 0.995157 5 H s - 8 0.901603 1 C py 37 -0.833498 8 H s - 22 -0.713766 4 H s 32 0.663361 6 C py - 33 -0.513240 6 C pz 15 -0.301011 2 C s - 52 -0.294756 12 H s 31 0.256149 6 C px + 35 1.018422 7 H s 24 0.995029 5 H s + 8 0.901500 1 C py 37 -0.833630 8 H s + 22 -0.713773 4 H s 32 0.663438 6 C py + 33 -0.513288 6 C pz 15 -0.300982 2 C s + 52 -0.294709 12 H s 31 0.256199 6 C px - Vector 21 Occ=0.000000D+00 E= 1.713375D-01 + Vector 21 Occ=0.000000D+00 E= 1.713455D-01 MO Center= -5.6D-01, 3.1D-01, 1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.014086 4 H s 7 0.889256 1 C px - 50 0.868092 11 H s 52 -0.779606 12 H s - 46 0.699497 10 C px 24 -0.683818 5 H s - 37 -0.449105 8 H s 8 -0.358587 1 C py - 15 -0.350431 2 C s 31 0.350535 6 C px + 22 1.014240 4 H s 7 0.889329 1 C px + 50 0.867978 11 H s 52 -0.779468 12 H s + 46 0.699381 10 C px 24 -0.683816 5 H s + 37 -0.449244 8 H s 8 -0.358629 1 C py + 15 -0.350426 2 C s 31 0.350588 6 C px - Vector 22 Occ=0.000000D+00 E= 1.844352D-01 - MO Center= -1.1D-01, -7.1D-01, 1.5D-02, r^2= 5.9D+00 + Vector 22 Occ=0.000000D+00 E= 1.844324D-01 + MO Center= -1.1D-01, -7.1D-01, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.797020 1 C s 20 -1.138417 3 H s - 30 -1.130828 6 C s 35 0.949376 7 H s - 37 0.695279 8 H s 24 -0.587174 5 H s - 15 -0.526421 2 C s 45 -0.482184 10 C s - 50 0.459713 11 H s 22 -0.456930 4 H s + 6 1.797005 1 C s 20 -1.138230 3 H s + 30 -1.131316 6 C s 35 0.949657 7 H s + 37 0.695524 8 H s 24 -0.587420 5 H s + 15 -0.526256 2 C s 45 -0.481676 10 C s + 50 0.459356 11 H s 22 -0.456905 4 H s - Vector 23 Occ=0.000000D+00 E= 2.062555D-01 + Vector 23 Occ=0.000000D+00 E= 2.062550D-01 MO Center= -3.5D-01, -7.4D-01, -2.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -1.391152 6 C s 20 1.278047 3 H s - 9 1.086906 1 C pz 15 0.815250 2 C s - 37 0.712096 8 H s 24 -0.706175 5 H s - 35 0.707002 7 H s 22 -0.647296 4 H s - 45 0.403521 10 C s 50 -0.348323 11 H s + 30 -1.390829 6 C s 20 1.278355 3 H s + 9 1.087043 1 C pz 15 0.815547 2 C s + 37 0.711781 8 H s 24 -0.706075 5 H s + 35 0.706770 7 H s 22 -0.647235 4 H s + 45 0.403620 10 C s 50 -0.348461 11 H s - Vector 24 Occ=0.000000D+00 E= 2.123073D-01 + Vector 24 Occ=0.000000D+00 E= 2.123195D-01 MO Center= 8.2D-03, 9.3D-01, -3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.884317 10 C s 52 -1.132262 12 H s - 50 -1.068770 11 H s 30 -0.814260 6 C s - 9 -0.635138 1 C pz 20 -0.635236 3 H s - 22 0.573604 4 H s 24 0.498661 5 H s - 37 0.492684 8 H s 35 0.417792 7 H s + 45 1.884491 10 C s 52 -1.132490 12 H s + 50 -1.068843 11 H s 30 -0.814061 6 C s + 9 -0.635024 1 C pz 20 -0.635048 3 H s + 22 0.573594 4 H s 24 0.498691 5 H s + 37 0.492458 8 H s 35 0.417574 7 H s - Vector 25 Occ=0.000000D+00 E= 2.517419D-01 - MO Center= 3.1D-01, 8.4D-02, 2.7D-01, r^2= 6.0D+00 + Vector 25 Occ=0.000000D+00 E= 2.517446D-01 + MO Center= 3.1D-01, 8.3D-02, 2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.046180 7 H s 37 -0.980968 8 H s - 15 0.947127 2 C s 8 -0.856223 1 C py - 52 0.834604 12 H s 50 -0.819741 11 H s - 22 0.770948 4 H s 32 0.771806 6 C py - 46 -0.690624 10 C px 24 -0.610040 5 H s + 35 1.046060 7 H s 37 -0.980925 8 H s + 15 0.948359 2 C s 8 -0.856439 1 C py + 52 0.834558 12 H s 50 -0.819405 11 H s + 22 0.770896 4 H s 32 0.771638 6 C py + 46 -0.690382 10 C px 24 -0.609781 5 H s - Vector 26 Occ=0.000000D+00 E= 2.611060D-01 - MO Center= -4.3D-01, 5.5D-02, 1.5D-01, r^2= 4.2D+00 + Vector 26 Occ=0.000000D+00 E= 2.611107D-01 + MO Center= -4.3D-01, 5.6D-02, 1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.719218 2 C s 7 -1.130732 1 C px - 6 -1.123545 1 C s 50 0.976689 11 H s - 30 -0.824881 6 C s 45 -0.793064 10 C s - 46 0.771165 10 C px 31 0.761118 6 C px - 17 -0.478724 2 C py 52 -0.469597 12 H s + 15 2.718817 2 C s 7 -1.130608 1 C px + 6 -1.123144 1 C s 50 0.977227 11 H s + 30 -0.824966 6 C s 45 -0.793115 10 C s + 46 0.771448 10 C px 31 0.761015 6 C px + 17 -0.478692 2 C py 52 -0.469849 12 H s - Vector 27 Occ=0.000000D+00 E= 3.705289D-01 + Vector 27 Occ=0.000000D+00 E= 3.705278D-01 MO Center= 5.5D-01, 1.7D-02, 5.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.545271 2 C px 15 2.052187 2 C s - 30 -1.802996 6 C s 32 -1.430328 6 C py - 46 -1.156757 10 C px 31 1.144828 6 C px - 45 -1.138913 10 C s 47 1.051649 10 C py - 6 0.964220 1 C s 7 0.922677 1 C px + 16 2.545362 2 C px 15 2.051900 2 C s + 30 -1.803047 6 C s 32 -1.430287 6 C py + 46 -1.156865 10 C px 31 1.144937 6 C px + 45 -1.138649 10 C s 47 1.051424 10 C py + 6 0.964280 1 C s 7 0.922703 1 C px - Vector 28 Occ=0.000000D+00 E= 4.255375D-01 + Vector 28 Occ=0.000000D+00 E= 4.255406D-01 MO Center= 3.2D-01, 6.3D-01, -1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.899435 2 C py 45 -2.302038 10 C s - 47 2.308122 10 C py 31 -1.620387 6 C px - 30 1.221475 6 C s 15 1.019176 2 C s - 16 -0.869359 2 C px 37 0.840782 8 H s - 18 -0.759379 2 C pz 52 -0.696652 12 H s + 17 2.899400 2 C py 45 -2.301967 10 C s + 47 2.308155 10 C py 31 -1.620258 6 C px + 30 1.221285 6 C s 15 1.019290 2 C s + 16 -0.869152 2 C px 37 0.840797 8 H s + 18 -0.759340 2 C pz 52 -0.696641 12 H s - Vector 29 Occ=0.000000D+00 E= 6.461533D-01 + Vector 29 Occ=0.000000D+00 E= 6.461505D-01 MO Center= -2.8D-01, -4.8D-01, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.531811 1 C py 31 0.481889 6 C px - 27 -0.472301 6 C px 7 -0.468552 1 C px - 21 -0.396179 4 H s 4 -0.370808 1 C py - 3 0.360924 1 C px 23 0.341358 5 H s - 43 0.335764 10 C py 47 -0.259294 10 C py + 8 0.531727 1 C py 31 0.482017 6 C px + 27 -0.472356 6 C px 7 -0.468718 1 C px + 21 -0.396177 4 H s 4 -0.370747 1 C py + 3 0.361029 1 C px 23 0.341321 5 H s + 43 0.335710 10 C py 47 -0.259316 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.724717D-01 + MO Center= -4.3D-01, -2.7D-01, -7.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.713422 1 C px 32 -0.616738 6 C py + 9 -0.607370 1 C pz 46 -0.544668 10 C px + 3 -0.519723 1 C px 28 0.396762 6 C py + 39 0.383729 9 H s 8 0.371464 1 C py + 42 0.362427 10 C px 5 0.353690 1 C pz + + Vector 31 Occ=0.000000D+00 E= 7.114487D-01 + MO Center= -6.0D-01, -3.8D-01, 2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.745052 1 C px 9 0.662693 1 C pz + 8 0.626045 1 C py 15 -0.480876 2 C s + 3 -0.455804 1 C px 19 0.409766 3 H s + 4 -0.383946 1 C py 14 -0.381443 2 C pz + 5 -0.356506 1 C pz 44 -0.320391 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.449213D-01 + MO Center= 4.4D-01, -2.4D-01, -1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.905163 9 H s 31 0.687314 6 C px + 18 0.597123 2 C pz 14 -0.523030 2 C pz + 16 -0.453148 2 C px 27 -0.430171 6 C px + 38 -0.423858 9 H s 47 0.410196 10 C py + 7 -0.399853 1 C px 15 0.398098 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.699859D-01 + MO Center= 6.0D-01, -3.2D-01, 4.9D-04, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.750628 1 C pz 39 -0.687056 9 H s + 33 -0.679068 6 C pz 29 0.616586 6 C pz + 38 0.433468 9 H s 28 0.429832 6 C py + 32 -0.411439 6 C py 18 -0.367486 2 C pz + 19 0.314970 3 H s 51 0.314302 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.940488D-01 + MO Center= 4.2D-01, 1.9D-01, -8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.853877 2 C py 44 -0.617383 10 C pz + 9 -0.568885 1 C pz 33 -0.557051 6 C pz + 29 0.445439 6 C pz 8 -0.433194 1 C py + 48 0.419418 10 C pz 45 -0.406159 10 C s + 7 0.390135 1 C px 18 0.337836 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.020115D-01 + MO Center= 4.7D-01, 6.5D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.979408 10 C pz 44 -0.763281 10 C pz + 18 -0.749049 2 C pz 33 0.749130 6 C pz + 17 -0.505282 2 C py 29 -0.439545 6 C pz + 15 0.395662 2 C s 14 0.361816 2 C pz + 47 0.306615 10 C py 31 0.298062 6 C px + + Vector 36 Occ=0.000000D+00 E= 8.529252D-01 + MO Center= 3.6D-01, 1.4D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.125119 2 C px 31 0.822811 6 C px + 12 -0.613047 2 C px 17 -0.558334 2 C py + 47 -0.544989 10 C py 49 0.468794 11 H s + 7 0.460908 1 C px 33 0.394528 6 C pz + 36 -0.393568 8 H s 34 -0.385615 7 H s + + Vector 37 Occ=0.000000D+00 E= 8.650702D-01 + MO Center= -8.7D-02, 4.1D-01, 7.0D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.921844 10 C py 16 0.877282 2 C px + 7 0.697694 1 C px 17 0.677684 2 C py + 18 -0.565881 2 C pz 13 -0.497088 2 C py + 43 -0.494859 10 C py 51 -0.471290 12 H s + 8 0.465902 1 C py 12 -0.457299 2 C px + + Vector 38 Occ=0.000000D+00 E= 9.221623D-01 + MO Center= -1.8D-01, -3.6D-01, -8.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.218469 2 C px 17 -1.187447 2 C py + 8 1.053742 1 C py 30 -0.976447 6 C s + 45 0.929006 10 C s 9 -0.911358 1 C pz + 18 0.778246 2 C pz 24 0.752062 5 H s + 7 -0.677860 1 C px 46 -0.670165 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.546433D-01 + MO Center= -1.1D-01, -1.4D-01, -1.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.629292 2 C py 8 -1.171742 1 C py + 45 -1.065226 10 C s 22 0.734015 4 H s + 30 0.701864 6 C s 7 0.630836 1 C px + 39 -0.618865 9 H s 37 0.542760 8 H s + 4 0.539974 1 C py 32 -0.542189 6 C py + + Vector 40 Occ=0.000000D+00 E= 1.005046D+00 + MO Center= 3.0D-01, -2.4D-01, 3.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.133490 2 C px 32 -1.105198 6 C py + 37 1.000606 8 H s 35 -0.817735 7 H s + 8 0.785343 1 C py 20 0.766532 3 H s + 9 0.761223 1 C pz 46 -0.749258 10 C px + 6 0.721802 1 C s 52 0.674090 12 H s + + Vector 41 Occ=0.000000D+00 E= 1.049171D+00 + MO Center= -2.1D-01, -6.1D-01, -1.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.069297 3 H s 32 0.980123 6 C py + 35 0.946553 7 H s 16 -0.835595 2 C px + 9 0.711606 1 C pz 46 0.711070 10 C px + 19 -0.706134 3 H s 6 -0.671308 1 C s + 37 -0.558341 8 H s 17 -0.553349 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.068041D+00 + MO Center= -2.5D-01, 2.5D-01, 1.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.573546 10 C px 50 1.141989 11 H s + 24 1.015143 5 H s 52 -1.014156 12 H s + 42 -0.716231 10 C px 16 -0.625320 2 C px + 35 -0.615934 7 H s 8 0.590143 1 C py + 23 -0.570497 5 H s 37 0.571402 8 H s + + Vector 43 Occ=0.000000D+00 E= 1.088053D+00 + MO Center= -3.7D-01, -3.3D-01, 1.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.861883 10 C px 52 -0.829082 12 H s + 23 0.808089 5 H s 24 -0.730016 5 H s + 32 -0.670061 6 C py 20 0.602809 3 H s + 50 0.594589 11 H s 31 -0.589549 6 C px + 37 0.571097 8 H s 42 -0.512911 10 C px + + Vector 44 Occ=0.000000D+00 E= 1.092780D+00 + MO Center= -1.2D+00, -1.4D-01, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.006659 4 H s 22 -0.968517 4 H s + 46 -0.792167 10 C px 17 0.659384 2 C py + 45 -0.440825 10 C s 20 0.428297 3 H s + 23 -0.344553 5 H s 19 -0.323918 3 H s + 15 0.282066 2 C s 8 -0.279364 1 C py + + Vector 45 Occ=0.000000D+00 E= 1.136622D+00 + MO Center= 1.3D+00, 3.5D-01, 1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.231470 10 C py 17 1.036976 2 C py + 31 -0.980663 6 C px 37 0.983785 8 H s + 16 -0.960088 2 C px 32 0.899464 6 C py + 36 -0.802019 8 H s 52 -0.802980 12 H s + 35 0.755917 7 H s 50 -0.711340 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.151232D+00 + MO Center= -4.3D-01, -3.1D-01, 1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.097195 2 C px 7 0.914014 1 C px + 22 0.827214 4 H s 31 0.696077 6 C px + 24 0.680870 5 H s 47 0.661957 10 C py + 9 -0.557746 1 C pz 50 -0.548151 11 H s + 35 -0.542771 7 H s 15 0.529357 2 C s + + Vector 47 Occ=0.000000D+00 E= 1.222416D+00 + MO Center= 3.3D-01, -1.5D-01, 2.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.293948 2 C py 45 -1.874669 10 C s + 31 -1.240286 6 C px 30 1.197455 6 C s + 47 1.049242 10 C py 32 -0.909179 6 C py + 46 0.890080 10 C px 18 -0.793652 2 C pz + 13 -0.676763 2 C py 34 -0.643827 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.469694D+00 + MO Center= -4.5D-02, 2.2D-01, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.645255 2 C px 46 -1.898916 10 C px + 30 -1.817364 6 C s 6 1.494638 1 C s + 32 -0.992330 6 C py 17 0.955655 2 C py + 45 -0.893881 10 C s 7 0.693950 1 C px + 12 -0.690547 2 C px 8 0.680755 1 C py + + Vector 49 Occ=0.000000D+00 E= 1.501804D+00 + MO Center= 2.4D-01, 3.6D-01, -1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.168179 10 C s 6 1.587518 1 C s + 41 -1.223432 10 C s 16 0.949983 2 C px + 26 -0.950635 6 C s 30 0.885779 6 C s + 50 -0.717809 11 H s 2 -0.650830 1 C s + 18 -0.589792 2 C pz 46 -0.586555 10 C px + + Vector 50 Occ=0.000000D+00 E= 1.666252D+00 + MO Center= 8.6D-01, 6.2D-02, 1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.768465 6 C s 45 -2.653566 10 C s + 17 1.609652 2 C py 26 -1.559261 6 C s + 41 1.154425 10 C s 16 -1.079345 2 C px + 15 -0.780493 2 C s 31 -0.741297 6 C px + 47 0.578577 10 C py 18 -0.551761 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.883370D+00 + MO Center= -4.1D-01, -2.0D-01, 9.3D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.103620 1 C s 45 -2.873228 10 C s + 16 2.669806 2 C px 30 -2.533658 6 C s + 15 2.345881 2 C s 2 -1.561912 1 C s + 17 1.402827 2 C py 47 0.952583 10 C py + 41 0.831027 10 C s 32 -0.815211 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.085547D+00 + MO Center= -2.5D-01, -2.1D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.221260 2 C s 6 -3.259500 1 C s + 45 -2.038439 10 C s 11 -1.824013 2 C s + 30 -1.206233 6 C s 2 1.181424 1 C s + 47 0.741964 10 C py 7 -0.659314 1 C px + 38 -0.502698 9 H s 18 -0.484945 2 C pz center of mass -------------- - x = 0.07983777 y = -0.08856194 z = 0.03824700 + x = 0.07983868 y = -0.08856477 z = 0.03823841 moments of inertia (a.u.) ------------------ - 189.357180949309 -14.075059304613 -1.050705376059 - -14.075059304613 217.473464087188 35.920170636767 - -1.050705376059 35.920170636767 361.485088129238 + 189.357469378520 -14.075412143566 -1.050815657539 + -14.075412143566 217.472882169666 35.919640984706 + -1.050815657539 35.919640984706 361.485356111359 Multipole analysis of the density --------------------------------- @@ -22382,19 +34126,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.193980 -1.092005 -1.092005 1.990030 - 1 0 1 0 -0.381804 1.512376 1.512376 -3.406555 - 1 0 0 1 -0.006330 -0.482420 -0.482420 0.958509 + 1 1 0 0 -0.194362 -1.092208 -1.092208 1.990053 + 1 0 1 0 -0.381109 1.512759 1.512759 -3.406627 + 1 0 0 1 -0.006613 -0.482452 -0.482452 0.958290 - 2 2 0 0 -19.380888 -73.005276 -73.005276 126.629664 - 2 1 1 0 0.791213 -4.669287 -4.669287 10.129788 - 2 1 0 1 -0.098419 -0.079350 -0.079350 0.060281 - 2 0 2 0 -21.179097 -64.087780 -64.087780 106.996462 - 2 0 1 1 -0.053324 10.936660 10.936660 -21.926645 - 2 0 0 2 -20.145137 -19.673082 -19.673082 19.201026 + 2 2 0 0 -19.381826 -73.005567 -73.005567 126.629308 + 2 1 1 0 0.791884 -4.669061 -4.669061 10.130005 + 2 1 0 1 -0.098603 -0.079474 -0.079474 0.060345 + 2 0 2 0 -21.178741 -64.087619 -64.087619 106.996497 + 2 0 1 1 -0.053518 10.936389 10.936389 -21.926296 + 2 0 0 2 -20.144705 -19.672791 -19.672791 19.200876 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -22415,28 +34220,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.355562 -1.382252 0.281167 0.001018 -0.002565 -0.007585 - 2 C 0.145786 -0.005285 0.073335 0.037437 -0.036081 0.015774 - 3 H -2.838732 -2.240230 -1.502409 0.002695 0.005952 0.009613 - 4 H -3.863628 -0.104532 0.786143 0.005740 -0.007921 -0.002016 - 5 H -2.287159 -2.867872 1.681283 -0.002263 0.006889 -0.007418 - 6 C 2.391829 -1.359767 0.409065 -0.044207 0.027627 0.032143 - 7 H 2.451035 -2.842953 1.800068 0.002370 0.018709 0.010157 - 8 H 4.136261 -0.291515 0.286532 0.000218 -0.002016 -0.001569 - 9 H 1.128398 -0.636946 -2.506664 -0.021657 0.028170 -0.049411 - 10 C 0.232913 2.489990 -0.565649 0.004737 -0.032776 -0.012977 - 11 H -1.294236 3.725221 -0.101069 0.015139 -0.004498 0.013305 - 12 H 2.068297 3.396155 -0.672884 -0.001227 -0.001490 -0.000017 + 1 C -2.355564 -1.382252 0.281155 0.001017 -0.002566 -0.007584 + 2 C 0.145783 -0.005311 0.073301 0.037441 -0.036118 0.015787 + 3 H -2.838725 -2.240231 -1.502411 0.002698 0.005955 0.009615 + 4 H -3.863620 -0.104530 0.786139 0.005738 -0.007919 -0.002015 + 5 H -2.287150 -2.867863 1.681287 -0.002263 0.006893 -0.007420 + 6 C 2.391829 -1.359772 0.409058 -0.044203 0.027638 0.032155 + 7 H 2.451027 -2.842916 1.800088 0.002367 0.018717 0.010137 + 8 H 4.136244 -0.291513 0.286523 0.000208 -0.002020 -0.001571 + 9 H 1.128388 -0.636945 -2.506656 -0.021647 0.028158 -0.049411 + 10 C 0.232923 2.490007 -0.565640 0.004737 -0.032752 -0.012991 + 11 H -1.294220 3.725200 -0.101051 0.015139 -0.004495 0.013314 + 12 H 2.068288 3.396139 -0.672874 -0.001231 -0.001490 -0.000016 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.18873174543694 + neb: final energy -156.18873075785893 neb: running bead 6 NWChem DFT Module @@ -22446,6 +34251,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -22462,9 +34277,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -22493,7 +34308,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -22505,316 +34320,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 145.0 - Time prior to 1st pass: 145.0 + Time after variat. SCF: 25.9 + Time prior to 1st pass: 25.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.963D+05 #integrals = 8.926D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1884235831 -2.78D+02 3.57D-04 2.95D-04 145.7 - d= 0,ls=0.0,diis 2 -156.1884659669 -4.24D-05 3.01D-04 4.27D-05 146.1 - d= 0,ls=0.0,diis 3 -156.1884487752 1.72D-05 2.58D-04 1.51D-04 146.4 - d= 0,ls=0.0,diis 4 -156.1884710976 -2.23D-05 5.37D-05 5.91D-06 146.6 - d= 0,ls=0.0,diis 5 -156.1884720742 -9.77D-07 9.46D-06 1.19D-07 146.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1884720887 -1.45D-08 2.68D-06 2.18D-08 147.2 - d= 0,ls=0.0,diis 7 -156.1884720917 -3.02D-09 4.29D-06 4.17D-09 147.6 + d= 0,ls=0.0,diis 1 -156.1884213241 -2.78D+02 3.57D-04 2.95D-04 25.9 + d= 0,ls=0.0,diis 2 -156.1884636746 -4.24D-05 3.00D-04 4.28D-05 26.0 + d= 0,ls=0.0,diis 3 -156.1884466518 1.70D-05 2.58D-04 1.50D-04 26.0 + d= 0,ls=0.0,diis 4 -156.1884687872 -2.21D-05 5.43D-05 6.10D-06 26.0 + d= 0,ls=0.0,diis 5 -156.1884697923 -1.01D-06 9.45D-06 1.17D-07 26.1 + d= 0,ls=0.0,diis 6 -156.1884698066 -1.43D-08 2.66D-06 2.16D-08 26.1 - Total DFT energy = -156.188472091717 - One electron energy = -448.603154467107 - Coulomb energy = 195.538352113431 - Exchange-Corr. energy = -24.562643443222 - Nuclear repulsion energy = 121.438973705181 + Total DFT energy = -156.188469806559 + One electron energy = -448.603198658589 + Coulomb energy = 195.538255186724 + Exchange-Corr. energy = -24.562636693854 + Nuclear repulsion energy = 121.439110359160 - Numeric. integr. density = 31.999992355553 + Numeric. integr. density = 31.999992351664 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.015869D+01 + MO Center= 1.0D-01, -5.0D-02, 5.3D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986528 2 C s 11 0.114710 2 C s + 15 -0.109882 2 C s 30 0.031509 6 C s + 45 0.027922 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011972D+01 + MO Center= -1.2D+00, -7.2D-01, 1.5D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.977347 1 C s 40 -0.132893 10 C s + 2 0.112043 1 C s 6 -0.096206 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011815D+01 + MO Center= 1.2D-01, 1.2D+00, -3.8D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.976692 10 C s 1 0.132456 1 C s + 41 0.106870 10 C s 45 -0.078534 10 C s + Vector 4 Occ=2.000000D+00 E=-1.007377D+01 MO Center= 1.3D+00, -7.1D-01, 3.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985577 6 C s + 25 0.985577 6 C s 26 0.107488 6 C s + 30 -0.081652 6 C s - Vector 5 Occ=2.000000D+00 E=-8.400267D-01 + Vector 5 Occ=2.000000D+00 E=-8.400319D-01 MO Center= 8.4D-02, 1.9D-02, -6.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.449904 2 C s 6 0.193468 1 C s - 10 -0.176872 2 C s 45 0.176059 10 C s - 11 0.170011 2 C s + 15 0.449897 2 C s 6 0.193463 1 C s + 10 -0.176871 2 C s 45 0.176090 10 C s + 11 0.170010 2 C s 30 0.125440 6 C s + 41 0.108225 10 C s 40 -0.103309 10 C s + 26 0.092921 6 C s 2 0.090688 1 C s - Vector 6 Occ=2.000000D+00 E=-7.056439D-01 + Vector 6 Occ=2.000000D+00 E=-7.056487D-01 MO Center= -7.7D-01, -3.9D-01, 6.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558459 1 C s 45 -0.234017 10 C s - 1 -0.184981 1 C s 2 0.175883 1 C s + 6 0.558448 1 C s 45 -0.234086 10 C s + 1 -0.184979 1 C s 2 0.175882 1 C s + 12 -0.137362 2 C px 19 0.110928 3 H s + 23 0.110268 5 H s 21 0.107877 4 H s + 30 -0.107321 6 C s 13 -0.100069 2 C py - Vector 7 Occ=2.000000D+00 E=-6.637677D-01 - MO Center= 5.6D-01, 1.1D-01, 1.0D-01, r^2= 2.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.637725D-01 + MO Center= 5.7D-01, 1.1D-01, 1.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.398129 6 C s 45 -0.383880 10 C s - 13 -0.176461 2 C py 26 0.163137 6 C s - 25 -0.160061 6 C s + 30 0.398132 6 C s 45 -0.383856 10 C s + 13 -0.176438 2 C py 26 0.163145 6 C s + 25 -0.160069 6 C s 41 -0.137558 10 C s + 40 0.136240 10 C s 12 0.134458 2 C px + 34 0.101699 7 H s 49 -0.100940 11 H s - Vector 8 Occ=2.000000D+00 E=-5.311158D-01 - MO Center= 3.0D-01, 2.6D-01, 2.0D-02, r^2= 3.5D+00 + Vector 8 Occ=2.000000D+00 E=-5.311245D-01 + MO Center= 3.0D-01, 2.6D-01, 1.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477811 2 C s 45 -0.312722 10 C s - 30 -0.294281 6 C s 43 -0.196059 10 C py - 6 -0.168664 1 C s + 15 0.477801 2 C s 45 -0.312711 10 C s + 30 -0.294279 6 C s 43 -0.196093 10 C py + 6 -0.168670 1 C s 3 0.125283 1 C px + 51 -0.121457 12 H s 49 -0.119739 11 H s + 27 -0.112266 6 C px 10 -0.106626 2 C s - Vector 9 Occ=2.000000D+00 E=-4.761728D-01 - MO Center= -1.7D-01, -8.0D-03, -9.1D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.761791D-01 + MO Center= -1.7D-01, -7.8D-03, -9.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.182422 10 C px 3 -0.164373 1 C px - 12 0.165010 2 C px 16 0.162764 2 C px + 42 0.182470 10 C px 3 -0.164366 1 C px + 12 0.165011 2 C px 16 0.162768 2 C px + 14 -0.143114 2 C pz 6 0.136729 1 C s + 19 0.133342 3 H s 49 -0.128020 11 H s + 4 -0.122909 1 C py 46 0.116300 10 C px - Vector 10 Occ=2.000000D+00 E=-4.500329D-01 + Vector 10 Occ=2.000000D+00 E=-4.500371D-01 MO Center= 1.2D-01, -1.2D-01, 1.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.211610 6 C px 13 0.194349 2 C py - 4 0.192640 1 C py 30 0.190951 6 C s - 43 -0.160285 10 C py + 27 0.211612 6 C px 13 0.194382 2 C py + 4 0.192609 1 C py 30 0.190961 6 C s + 43 -0.160298 10 C py 17 0.149034 2 C py + 8 0.137983 1 C py 36 0.135024 8 H s + 3 -0.131285 1 C px 21 0.129740 4 H s - Vector 11 Occ=2.000000D+00 E=-4.347232D-01 + Vector 11 Occ=2.000000D+00 E=-4.347266D-01 MO Center= -6.0D-01, -4.0D-01, 3.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.277957 1 C pz 9 0.213572 1 C pz - 19 -0.158295 3 H s + 5 0.277974 1 C pz 9 0.213583 1 C pz + 19 -0.158304 3 H s 20 -0.141760 3 H s + 28 0.138565 6 C py 21 0.126454 4 H s + 14 0.120577 2 C pz 13 0.112525 2 C py + 12 0.111816 2 C px 18 0.100019 2 C pz - Vector 12 Occ=2.000000D+00 E=-3.788565D-01 + Vector 12 Occ=2.000000D+00 E=-3.788571D-01 MO Center= -4.9D-01, -5.1D-01, 2.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.223720 1 C py 23 -0.202737 5 H s - 24 -0.197225 5 H s 8 0.186600 1 C py - 43 0.183974 10 C py 13 -0.181858 2 C py - 27 -0.180305 6 C px + 4 0.223802 1 C py 23 -0.202758 5 H s + 24 -0.197243 5 H s 8 0.186664 1 C py + 43 0.183977 10 C py 13 -0.181881 2 C py + 27 -0.180273 6 C px 21 0.144227 4 H s + 22 0.142851 4 H s 5 -0.141196 1 C pz - Vector 13 Occ=2.000000D+00 E=-3.702560D-01 + Vector 13 Occ=2.000000D+00 E=-3.702656D-01 MO Center= 2.3D-01, 3.5D-01, -4.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.249229 10 C px 28 -0.204235 6 C py - 46 0.196545 10 C px 4 0.179013 1 C py - 51 0.170789 12 H s 52 0.159410 12 H s - 49 -0.158487 11 H s + 42 0.249233 10 C px 28 -0.204250 6 C py + 46 0.196558 10 C px 4 0.178963 1 C py + 51 0.170784 12 H s 52 0.159398 12 H s + 49 -0.158513 11 H s 12 -0.149369 2 C px + 50 -0.142451 11 H s 34 0.141413 7 H s - Vector 14 Occ=2.000000D+00 E=-3.509141D-01 + Vector 14 Occ=2.000000D+00 E=-3.509189D-01 MO Center= -1.4D-01, 7.3D-02, -2.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.252059 9 H s 5 0.190393 1 C pz - 13 -0.168043 2 C py 9 0.161702 1 C pz - 38 0.159174 9 H s 18 -0.154754 2 C pz - 14 -0.153454 2 C pz 44 -0.150499 10 C pz + 39 0.252092 9 H s 5 0.190419 1 C pz + 13 -0.167993 2 C py 9 0.161727 1 C pz + 38 0.159204 9 H s 18 -0.154779 2 C pz + 14 -0.153485 2 C pz 44 -0.150526 10 C pz + 19 -0.147822 3 H s 29 -0.147970 6 C pz - Vector 15 Occ=2.000000D+00 E=-3.485770D-01 + Vector 15 Occ=2.000000D+00 E=-3.485790D-01 MO Center= 6.4D-01, -3.8D-01, 2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.238709 1 C px 37 0.220756 8 H s - 27 0.211223 6 C px 12 -0.206891 2 C px - 36 0.202891 8 H s 7 0.187602 1 C px - 28 0.162359 6 C py + 3 0.238695 1 C px 37 0.220786 8 H s + 27 0.211255 6 C px 12 -0.206867 2 C px + 36 0.202930 8 H s 7 0.187587 1 C px + 28 0.162396 6 C py 34 -0.149079 7 H s + 16 -0.146293 2 C px 32 0.146738 6 C py - Vector 16 Occ=2.000000D+00 E=-1.565811D-01 + Vector 16 Occ=2.000000D+00 E=-1.565827D-01 MO Center= 7.3D-01, 8.1D-02, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.417473 10 C pz 33 0.393017 6 C pz - 44 -0.300557 10 C pz 29 0.287549 6 C pz - 32 0.243387 6 C py 28 0.207467 6 C py - 18 0.179228 2 C pz 39 0.177476 9 H s + 48 -0.417503 10 C pz 33 0.392997 6 C pz + 44 -0.300579 10 C pz 29 0.287535 6 C pz + 32 0.243388 6 C py 28 0.207472 6 C py + 18 0.179238 2 C pz 39 0.177407 9 H s + 14 0.136836 2 C pz 45 0.109813 10 C s - Vector 17 Occ=0.000000D+00 E=-5.057951D-02 + Vector 17 Occ=0.000000D+00 E=-5.058510D-02 MO Center= 3.5D-01, 2.8D-01, -9.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.896802 9 H s 48 0.410141 10 C pz - 45 -0.353432 10 C s 38 0.271647 9 H s - 44 0.268156 10 C pz 18 0.194545 2 C pz - 30 -0.185935 6 C s 20 0.159245 3 H s - 15 -0.158254 2 C s + 39 0.896790 9 H s 48 0.410117 10 C pz + 45 -0.353428 10 C s 38 0.271651 9 H s + 44 0.268149 10 C pz 18 0.194502 2 C pz + 30 -0.185958 6 C s 20 0.159226 3 H s + 15 -0.158244 2 C s 33 0.147395 6 C pz - Vector 18 Occ=0.000000D+00 E= 3.238452D-02 + Vector 18 Occ=0.000000D+00 E= 3.238321D-02 MO Center= 3.4D-01, -2.2D-01, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.744602 2 C pz 33 -0.428642 6 C pz - 20 0.418693 3 H s 39 0.401873 9 H s - 14 0.383176 2 C pz 45 0.298274 10 C s - 30 0.285449 6 C s 15 -0.280148 2 C s - 32 -0.251040 6 C py 48 -0.250978 10 C pz + 18 0.744622 2 C pz 33 -0.428636 6 C pz + 20 0.418703 3 H s 39 0.401962 9 H s + 14 0.383183 2 C pz 45 0.298246 10 C s + 30 0.285407 6 C s 15 -0.280180 2 C s + 32 -0.251033 6 C py 48 -0.250939 10 C pz - Vector 19 Occ=0.000000D+00 E= 1.332012D-01 + Vector 19 Occ=0.000000D+00 E= 1.332000D-01 MO Center= -3.8D-01, -1.0D-01, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.553265 1 C s 22 -0.876288 4 H s - 24 -0.867758 5 H s 52 -0.771658 12 H s - 45 0.697745 10 C s 37 -0.616491 8 H s - 20 -0.563362 3 H s 30 0.520269 6 C s - 47 0.506134 10 C py 50 -0.473583 11 H s + 6 1.553185 1 C s 22 -0.876318 4 H s + 24 -0.867685 5 H s 52 -0.771758 12 H s + 45 0.697897 10 C s 37 -0.616428 8 H s + 20 -0.563308 3 H s 30 0.520195 6 C s + 47 0.506194 10 C py 50 -0.473706 11 H s - Vector 20 Occ=0.000000D+00 E= 1.650567D-01 + Vector 20 Occ=0.000000D+00 E= 1.650516D-01 MO Center= -6.1D-01, 5.0D-01, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.012977 11 H s 22 0.997786 4 H s - 52 -0.836871 12 H s 7 0.799176 1 C px - 46 0.795609 10 C px 24 -0.708017 5 H s - 8 -0.437174 1 C py 15 -0.299429 2 C s - 37 -0.297550 8 H s 47 -0.289762 10 C py + 50 1.013071 11 H s 22 0.997698 4 H s + 52 -0.836937 12 H s 7 0.799108 1 C px + 46 0.795672 10 C px 24 -0.708022 5 H s + 8 -0.437170 1 C py 15 -0.299418 2 C s + 37 -0.297516 8 H s 47 -0.289791 10 C py - Vector 21 Occ=0.000000D+00 E= 1.713593D-01 + Vector 21 Occ=0.000000D+00 E= 1.713623D-01 MO Center= -3.2D-02, -6.3D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.010052 5 H s 8 0.960797 1 C py - 35 0.872602 7 H s 37 -0.775790 8 H s - 22 -0.693972 4 H s 32 0.565713 6 C py - 52 -0.443229 12 H s 33 -0.410789 6 C pz - 15 -0.357640 2 C s 46 0.311995 10 C px + 24 1.010150 5 H s 8 0.960831 1 C py + 35 0.872540 7 H s 37 -0.775727 8 H s + 22 -0.693945 4 H s 32 0.565663 6 C py + 52 -0.443355 12 H s 33 -0.410760 6 C pz + 15 -0.357585 2 C s 46 0.312076 10 C px - Vector 22 Occ=0.000000D+00 E= 1.844020D-01 - MO Center= -5.6D-01, 8.7D-02, -2.3D-01, r^2= 5.9D+00 + Vector 22 Occ=0.000000D+00 E= 1.843987D-01 + MO Center= -5.6D-01, 8.8D-02, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.795698 1 C s 20 -1.143391 3 H s - 45 -1.125578 10 C s 50 0.951881 11 H s - 52 0.691817 12 H s 22 -0.573703 4 H s - 15 -0.527265 2 C s 47 -0.529362 10 C py - 30 -0.483219 6 C s 24 -0.466914 5 H s + 6 1.795741 1 C s 20 -1.143229 3 H s + 45 -1.125921 10 C s 50 0.952052 11 H s + 52 0.691982 12 H s 22 -0.573949 4 H s + 15 -0.527128 2 C s 47 -0.529347 10 C py + 30 -0.482904 6 C s 24 -0.466923 5 H s - Vector 23 Occ=0.000000D+00 E= 2.063768D-01 + Vector 23 Occ=0.000000D+00 E= 2.063760D-01 MO Center= -7.4D-01, -1.3D-01, -2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.377430 10 C s 20 1.287893 3 H s - 9 1.120715 1 C pz 15 0.811145 2 C s - 22 -0.717683 4 H s 52 0.706565 12 H s - 50 0.700242 11 H s 24 -0.658657 5 H s - 18 -0.464580 2 C pz 30 0.367534 6 C s + 45 -1.377342 10 C s 20 1.288032 3 H s + 9 1.120725 1 C pz 15 0.811348 2 C s + 22 -0.717528 4 H s 52 0.706438 12 H s + 50 0.700121 11 H s 24 -0.658500 5 H s + 18 -0.464644 2 C pz 30 0.367905 6 C s - Vector 24 Occ=0.000000D+00 E= 2.121969D-01 + Vector 24 Occ=0.000000D+00 E= 2.122015D-01 MO Center= 8.6D-01, -5.1D-01, 4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.893197 6 C s 37 -1.138757 8 H s - 35 -1.075073 7 H s 45 -0.840092 10 C s - 20 -0.610222 3 H s 9 -0.602674 1 C pz - 24 0.560769 5 H s 52 0.505105 12 H s - 22 0.486113 4 H s 50 0.429117 11 H s + 30 1.893246 6 C s 37 -1.138825 8 H s + 35 -1.075077 7 H s 45 -0.839771 10 C s + 20 -0.610321 3 H s 9 -0.602781 1 C pz + 24 0.560883 5 H s 52 0.504850 12 H s + 22 0.486223 4 H s 50 0.428903 11 H s - Vector 25 Occ=0.000000D+00 E= 2.518472D-01 + Vector 25 Occ=0.000000D+00 E= 2.518473D-01 MO Center= 2.5D-01, 1.9D-01, 2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.044164 11 H s 46 1.001763 10 C px - 52 -0.982375 12 H s 15 0.929065 2 C s - 35 -0.831233 7 H s 37 0.834267 8 H s - 7 -0.783099 1 C px 24 0.770219 5 H s - 32 -0.683325 6 C py 22 -0.614154 4 H s + 50 1.044085 11 H s 46 1.001745 10 C px + 52 -0.982354 12 H s 15 0.929671 2 C s + 35 -0.831081 7 H s 37 0.834301 8 H s + 7 -0.783345 1 C px 24 0.770183 5 H s + 32 -0.683285 6 C py 22 -0.614046 4 H s - Vector 26 Occ=0.000000D+00 E= 2.609875D-01 + Vector 26 Occ=0.000000D+00 E= 2.609878D-01 MO Center= -1.6D-01, -4.3D-01, 3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.725959 2 C s 6 -1.127135 1 C s - 35 0.971513 7 H s 7 -0.874253 1 C px - 8 -0.839875 1 C py 45 -0.827688 10 C s - 30 -0.796587 6 C s 31 0.707635 6 C px - 47 0.701666 10 C py 16 -0.691391 2 C px + 15 2.725829 2 C s 6 -1.126933 1 C s + 35 0.971755 7 H s 7 -0.874029 1 C px + 8 -0.839942 1 C py 45 -0.827754 10 C s + 30 -0.796658 6 C s 31 0.707620 6 C px + 47 0.701783 10 C py 16 -0.691241 2 C px - Vector 27 Occ=0.000000D+00 E= 3.705138D-01 + Vector 27 Occ=0.000000D+00 E= 3.705100D-01 MO Center= 3.8D-01, 3.3D-01, -4.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.053507 2 C s 16 1.932329 2 C px - 45 -1.803653 10 C s 47 1.736075 10 C py - 17 1.704156 2 C py 32 -1.425706 6 C py - 30 -1.138746 6 C s 7 1.102066 1 C px - 6 0.963439 1 C s 35 -0.857515 7 H s + 15 2.053274 2 C s 16 1.932302 2 C px + 45 -1.803654 10 C s 47 1.736101 10 C py + 17 1.704256 2 C py 32 -1.425666 6 C py + 30 -1.138601 6 C s 7 1.102140 1 C px + 6 0.963517 1 C s 35 -0.857550 7 H s - Vector 28 Occ=0.000000D+00 E= 4.254987D-01 + Vector 28 Occ=0.000000D+00 E= 4.254955D-01 MO Center= 7.8D-01, -1.9D-01, 1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.298780 6 C s 31 -2.268695 6 C px - 17 2.238419 2 C py 16 -2.023843 2 C px - 47 1.324940 10 C py 45 -1.223254 10 C s - 15 -1.014401 2 C s 46 0.857344 10 C px - 52 -0.840850 12 H s 8 -0.834862 1 C py + 30 2.298639 6 C s 31 -2.268637 6 C px + 17 2.238323 2 C py 16 -2.023821 2 C px + 47 1.324880 10 C py 45 -1.223163 10 C s + 15 -1.014345 2 C s 46 0.857372 10 C px + 52 -0.840885 12 H s 8 -0.834870 1 C py - Vector 29 Occ=0.000000D+00 E= 6.461394D-01 - MO Center= -4.9D-01, -9.9D-02, 2.6D-03, r^2= 3.3D+00 + Vector 29 Occ=0.000000D+00 E= 6.461331D-01 + MO Center= -4.9D-01, -9.8D-02, 2.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.629516 1 C py 4 -0.466573 1 C py - 46 -0.419322 10 C px 23 0.397491 5 H s - 27 -0.357566 6 C px 43 0.358940 10 C py - 21 -0.339636 4 H s 42 0.337482 10 C px - 47 -0.297583 10 C py 31 0.295187 6 C px + 8 0.629569 1 C py 4 -0.466597 1 C py + 46 -0.419465 10 C px 23 0.397487 5 H s + 27 -0.357518 6 C px 43 0.358969 10 C py + 21 -0.339606 4 H s 42 0.337519 10 C px + 47 -0.297642 10 C py 31 0.295198 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.724570D-01 + MO Center= -3.7D-01, -4.0D-01, -4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.836500 1 C px 3 -0.613652 1 C px + 46 -0.550012 10 C px 9 -0.541774 1 C pz + 32 -0.537530 6 C py 16 0.420292 2 C px + 39 0.384238 9 H s 47 0.379550 10 C py + 28 0.343585 6 C py 42 0.313918 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.113834D-01 + MO Center= -6.2D-01, -3.5D-01, 2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.749216 1 C px 9 0.666612 1 C pz + 8 0.617102 1 C py 15 -0.480574 2 C s + 3 -0.470989 1 C px 19 0.410436 3 H s + 14 -0.384818 2 C pz 16 0.383377 2 C px + 44 -0.368655 10 C pz 5 -0.365510 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.449119D-01 + MO Center= 1.6D-01, 2.6D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.906055 9 H s 47 0.768141 10 C py + 18 0.550615 2 C pz 16 -0.542092 2 C px + 7 -0.511045 1 C px 43 -0.492754 10 C py + 14 -0.481345 2 C pz 31 0.434526 6 C px + 38 -0.424475 9 H s 15 0.399380 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.699436D-01 + MO Center= 1.5D-01, 4.8D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.777246 10 C pz 44 0.755462 10 C pz + 9 0.732219 1 C pz 39 -0.684071 9 H s + 38 0.431509 9 H s 18 -0.390042 2 C pz + 19 0.312986 3 H s 36 0.314320 8 H s + 5 -0.282787 1 C pz 8 0.270598 1 C py + + Vector 34 Occ=0.000000D+00 E= 7.942092D-01 + MO Center= 4.7D-01, 9.1D-02, -6.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.776216 1 C pz 16 -0.645384 2 C px + 18 -0.637654 2 C pz 48 0.568902 10 C pz + 28 0.530506 6 C py 32 -0.496322 6 C py + 44 -0.466226 10 C pz 30 0.401685 6 C s + 29 0.360867 6 C pz 51 0.321548 12 H s + + Vector 35 Occ=0.000000D+00 E= 8.020390D-01 + MO Center= 9.1D-01, -1.3D-01, -2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.014449 6 C pz 18 -0.841764 2 C pz + 29 -0.778396 6 C pz 47 0.594726 10 C py + 48 0.544049 10 C pz 15 0.396078 2 C s + 14 0.387735 2 C pz 43 -0.334260 10 C py + 44 -0.331590 10 C pz 16 -0.281179 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.528522D-01 + MO Center= 3.4D-01, 1.9D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.063767 2 C py 47 0.973610 10 C py + 18 -0.657120 2 C pz 13 -0.609766 2 C py + 7 0.475936 1 C px 34 0.469077 7 H s + 31 -0.406665 6 C px 51 -0.392887 12 H s + 43 -0.386242 10 C py 49 -0.386910 11 H s + + Vector 37 Occ=0.000000D+00 E= 8.649750D-01 + MO Center= 3.5D-01, -3.7D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.162002 2 C px 31 0.764260 6 C px + 12 -0.728839 2 C px 7 0.723330 1 C px + 36 -0.470500 8 H s 27 -0.463646 6 C px + 8 0.425428 1 C py 18 -0.416628 2 C pz + 33 0.398547 6 C pz 32 -0.329947 6 C py + + Vector 38 Occ=0.000000D+00 E= 9.229685D-01 + MO Center= -3.0D-01, -1.5D-01, -1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.807509 2 C py 8 -1.382070 1 C py + 45 -0.980283 10 C s 30 0.935703 6 C s + 22 0.756641 4 H s 7 0.691274 1 C px + 50 0.586942 11 H s 4 0.577263 1 C py + 39 -0.543235 9 H s 24 -0.493718 5 H s + + Vector 39 Occ=0.000000D+00 E= 9.535724D-01 + MO Center= -6.0D-02, -2.3D-01, -1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.431481 2 C px 8 1.071043 1 C py + 30 -1.062219 6 C s 17 -0.876147 2 C py + 46 -0.778979 10 C px 24 0.730301 5 H s + 45 0.698536 10 C s 7 -0.631386 1 C px + 39 -0.618207 9 H s 52 0.539689 12 H s + + Vector 40 Occ=0.000000D+00 E= 1.005116D+00 + MO Center= 3.5D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.368617 10 C px 9 -1.048566 1 C pz + 52 -1.000916 12 H s 16 -0.866143 2 C px + 50 0.814855 11 H s 20 -0.769106 3 H s + 6 -0.722317 1 C s 42 -0.680340 10 C px + 18 0.674196 2 C pz 37 -0.676055 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.049168D+00 + MO Center= -5.1D-01, -8.2D-02, -2.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.124027 10 C px 20 1.067527 3 H s + 50 0.947068 11 H s 16 -0.799320 2 C px + 19 -0.704337 3 H s 32 0.682977 6 C py + 6 -0.672920 1 C s 9 0.629263 1 C pz + 17 -0.624375 2 C py 52 -0.557642 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.068232D+00 + MO Center= 1.0D-01, -3.7D-01, 3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.286902 6 C py 35 1.144557 7 H s + 22 1.013309 4 H s 37 -1.017633 8 H s + 31 0.765491 6 C px 46 -0.694651 10 C px + 17 -0.663426 2 C py 8 -0.638876 1 C py + 50 -0.618886 11 H s 28 -0.600120 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.087989D+00 + MO Center= -4.2D-01, -2.4D-01, 9.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.881305 10 C px 37 0.817243 8 H s + 21 -0.800619 4 H s 22 0.724826 4 H s + 20 -0.612837 3 H s 35 -0.588900 7 H s + 31 -0.562668 6 C px 52 -0.561242 12 H s + 33 0.535226 6 C pz 32 -0.490971 6 C py + + Vector 44 Occ=0.000000D+00 E= 1.092570D+00 + MO Center= -7.7D-01, -1.0D+00, 3.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.006573 5 H s 24 -0.963980 5 H s + 32 -0.686811 6 C py 18 0.491289 2 C pz + 16 0.460955 2 C px 31 -0.438333 6 C px + 30 -0.434671 6 C s 20 0.418933 3 H s + 46 0.403121 10 C px 21 -0.360061 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.136648D+00 + MO Center= 1.0D+00, 7.3D-01, -1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.389539 2 C py 47 1.357678 10 C py + 52 -0.983100 12 H s 31 -0.889792 6 C px + 37 0.805737 8 H s 51 0.800606 12 H s + 50 -0.755007 11 H s 35 0.710233 7 H s + 32 0.696746 6 C py 36 -0.583082 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.151238D+00 + MO Center= -4.5D-01, -2.6D-01, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.874633 2 C py 7 0.832864 1 C px + 16 0.835346 2 C px 24 0.829642 5 H s + 22 0.678530 4 H s 9 -0.600612 1 C pz + 47 0.598733 10 C py 35 -0.553672 7 H s + 50 -0.539364 11 H s 15 0.531834 2 C s + + Vector 47 Occ=0.000000D+00 E= 1.222529D+00 + MO Center= 1.3D-01, 2.0D-01, -8.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.568971 2 C px 17 -2.090122 2 C py + 30 -1.872283 6 C s 46 -1.518730 10 C px + 31 1.408297 6 C px 45 1.199516 10 C s + 18 0.835149 2 C pz 49 -0.644596 11 H s + 34 0.629895 7 H s 6 0.549704 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.469686D+00 + MO Center= 2.7D-01, -3.4D-01, -2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.882593 2 C px 17 2.309341 2 C py + 45 -1.813155 10 C s 32 -1.520523 6 C py + 6 1.493277 1 C s 46 -1.009754 10 C px + 30 -0.894158 6 C s 18 -0.872438 2 C pz + 31 -0.875613 6 C px 7 0.838802 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.501782D+00 + MO Center= 5.2D-01, -1.3D-01, 4.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.162408 6 C s 6 1.586668 1 C s + 26 -1.221867 6 C s 18 -0.971016 2 C pz + 41 -0.953960 10 C s 45 0.894209 10 C s + 17 0.725265 2 C py 35 -0.716278 7 H s + 2 -0.650283 1 C s 33 0.510215 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.666178D+00 + MO Center= 5.6D-01, 5.9D-01, -1.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.759987 10 C s 30 -2.666138 6 C s + 17 -1.774125 2 C py 41 -1.556446 10 C s + 26 1.158737 6 C s 16 0.832158 2 C px + 15 -0.769043 2 C s 47 -0.742059 10 C py + 31 0.613745 6 C px 48 0.545754 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.883603D+00 + MO Center= -3.1D-01, -3.7D-01, 6.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.109219 1 C s 30 -2.867189 6 C s + 16 2.671611 2 C px 45 -2.539486 10 C s + 15 2.341228 2 C s 2 -1.563022 1 C s + 17 1.408071 2 C py 32 -1.073718 6 C py + 26 0.828649 6 C s 11 -0.785014 2 C s + + Vector 52 Occ=0.000000D+00 E= 2.085574D+00 + MO Center= -2.1D-01, -2.9D-01, -9.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.227190 2 C s 6 -3.254271 1 C s + 30 -2.042125 6 C s 11 -1.825480 2 C s + 45 -1.214562 10 C s 2 1.180025 1 C s + 7 -0.670969 1 C px 32 -0.581979 6 C py + 31 0.500839 6 C px 38 -0.503195 9 H s center of mass -------------- - x = 0.10129415 y = -0.12667452 z = 0.04972307 + x = 0.10129513 y = -0.12667536 z = 0.04971719 moments of inertia (a.u.) ------------------ - 191.351121940241 -17.070438358674 -6.434958463207 - -17.070438358674 221.853958338083 45.799475993299 - -6.434958463207 45.799475993299 355.125040437237 + 191.350827115858 -17.070523922232 -6.435131297891 + -17.070523922232 221.853574979881 45.798796799858 + -6.435131297891 45.798796799858 355.125048480423 Multipole analysis of the density --------------------------------- @@ -22823,72 +34895,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.410464 -1.473828 -1.473828 2.537192 - 1 0 1 0 -0.000214 2.189128 2.189128 -4.378470 - 1 0 0 1 -0.122813 -0.686988 -0.686988 1.251162 + 1 1 0 0 -0.410214 -1.473716 -1.473716 2.537217 + 1 0 1 0 -0.000739 2.188876 2.188876 -4.378491 + 1 0 0 1 -0.122809 -0.686911 -0.686911 1.251012 - 2 2 0 0 -19.942522 -72.624784 -72.624784 125.307045 - 2 1 1 0 1.077899 -5.433559 -5.433559 11.945018 - 2 1 0 1 -0.553751 -1.959010 -1.959010 3.364269 - 2 0 2 0 -20.433356 -62.576290 -62.576290 104.719224 - 2 0 1 1 0.374291 14.237149 14.237149 -28.100007 - 2 0 0 2 -20.466407 -21.802281 -21.802281 23.138155 + 2 2 0 0 -19.941815 -72.624312 -72.624312 125.306810 + 2 1 1 0 1.077616 -5.433745 -5.433745 11.945105 + 2 1 0 1 -0.553797 -1.959078 -1.959078 3.364358 + 2 0 2 0 -20.433843 -62.576434 -62.576434 104.719025 + 2 0 1 1 0.374595 14.237084 14.237084 -28.099574 + 2 0 0 2 -20.465880 -21.801940 -21.801940 23.137999 - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.331353 -1.425243 0.294363 0.000288 -0.001282 -0.008019 - 2 C 0.195624 -0.093887 0.099879 -0.011882 0.051731 -0.010284 - 3 H -2.859016 -2.204319 -1.512664 0.003957 0.003683 0.010280 - 4 H -3.816512 -0.147591 0.872027 0.006062 -0.007904 -0.003027 - 5 H -2.258046 -2.959952 1.636518 -0.002714 0.007074 -0.006469 - 6 C 2.393123 -1.347504 0.593732 -0.020685 0.011939 -0.026169 - 7 H 2.430475 -2.885265 1.899524 0.001568 0.019910 0.005803 - 8 H 4.152495 -0.307032 0.442042 -0.001899 -0.000391 -0.000405 - 9 H 0.858040 -0.155327 -2.652555 0.022445 -0.050046 -0.025979 - 10 C 0.267004 2.414937 -0.731525 -0.009640 -0.033604 0.050166 - 11 H -1.225785 3.680868 -0.175316 0.013567 -0.001498 0.016339 - 12 H 2.109153 3.310327 -0.797106 -0.001067 0.000388 -0.002236 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -156.18847209171673 - neb: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -22903,9 +34921,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -22934,7 +34952,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -22946,313 +34964,698 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.331349 -1.425247 0.294355 0.000289 -0.001282 -0.008017 + 2 C 0.195607 -0.093889 0.099846 -0.011905 0.051746 -0.010281 + 3 H -2.859012 -2.204316 -1.512668 0.003959 0.003683 0.010280 + 4 H -3.816501 -0.147590 0.872031 0.006064 -0.007906 -0.003027 + 5 H -2.258036 -2.959948 1.636513 -0.002714 0.007072 -0.006468 + 6 C 2.393134 -1.347507 0.593728 -0.020665 0.011925 -0.026164 + 7 H 2.430462 -2.885234 1.899536 0.001568 0.019913 0.005807 + 8 H 4.152476 -0.307029 0.442048 -0.001902 -0.000393 -0.000404 + 9 H 0.858028 -0.155330 -2.652556 0.022439 -0.050034 -0.025991 + 10 C 0.267010 2.414941 -0.731510 -0.009632 -0.033593 0.050176 + 11 H -1.225768 3.680853 -0.175292 0.013577 -0.001512 0.016327 + 12 H 2.109149 3.310307 -0.797112 -0.001078 0.000381 -0.002238 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.18846980655925 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 148.2 - Time prior to 1st pass: 148.2 + Time after variat. SCF: 26.4 + Time prior to 1st pass: 26.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.958D+05 #integrals = 8.925D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2482202471 -2.78D+02 6.21D-04 6.16D-04 149.2 - d= 0,ls=0.0,diis 2 -156.2483468629 -1.27D-04 2.14D-04 3.66D-05 149.5 - d= 0,ls=0.0,diis 3 -156.2483398065 7.06D-06 1.60D-04 9.20D-05 149.8 - d= 0,ls=0.0,diis 4 -156.2483521611 -1.24D-05 2.48D-05 7.29D-07 150.1 - d= 0,ls=0.0,diis 5 -156.2483522844 -1.23D-07 5.53D-06 7.45D-08 150.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2483522940 -9.56D-09 1.66D-06 5.88D-09 150.7 - d= 0,ls=0.0,diis 7 -156.2483522948 -7.85D-10 1.10D-06 6.69D-10 151.0 + d= 0,ls=0.0,diis 1 -156.2482170428 -2.78D+02 6.21D-04 6.16D-04 26.4 + d= 0,ls=0.0,diis 2 -156.2483435992 -1.27D-04 2.16D-04 3.73D-05 26.5 + d= 0,ls=0.0,diis 3 -156.2483363854 7.21D-06 1.61D-04 9.37D-05 26.5 + d= 0,ls=0.0,diis 4 -156.2483489911 -1.26D-05 2.46D-05 7.17D-07 26.5 + d= 0,ls=0.0,diis 5 -156.2483491130 -1.22D-07 5.41D-06 7.13D-08 26.6 - Total DFT energy = -156.248352294772 - One electron energy = -448.562896489487 - Coulomb energy = 195.521756378074 - Exchange-Corr. energy = -24.574304979431 - Nuclear repulsion energy = 121.367092796072 + Total DFT energy = -156.248349113019 + One electron energy = -448.562673665163 + Coulomb energy = 195.521265223364 + Exchange-Corr. energy = -24.574261836584 + Nuclear repulsion energy = 121.367321165363 - Numeric. integr. density = 32.000022341355 + Numeric. integr. density = 32.000022339115 - Total iterative time = 2.7s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013846D+01 + MO Center= 1.6D-01, 1.2D+00, -4.6D-01, r^2= 6.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.975778 10 C s 10 -0.140853 2 C s + 41 0.108684 10 C s 45 -0.085460 10 C s + 15 0.028033 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013657D+01 + MO Center= 1.2D-01, -5.7D-02, 6.6D-02, r^2= 7.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.976070 2 C s 40 0.141089 10 C s + 11 0.111729 2 C s 15 -0.100068 2 C s + 30 0.031998 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011382D+01 + MO Center= -1.2D+00, -7.8D-01, 1.6D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986141 1 C s 2 0.112754 1 C s + 6 -0.095996 1 C s + Vector 4 Occ=2.000000D+00 E=-1.007649D+01 MO Center= 1.3D+00, -7.1D-01, 4.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985498 6 C s + 25 0.985498 6 C s 26 0.107141 6 C s + 30 -0.082201 6 C s - Vector 5 Occ=2.000000D+00 E=-8.316449D-01 + Vector 5 Occ=2.000000D+00 E=-8.316531D-01 MO Center= 9.9D-02, 6.5D-02, -6.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.395319 2 C s 45 0.236720 10 C s - 6 0.187372 1 C s 10 -0.170373 2 C s - 11 0.167776 2 C s + 15 0.395324 2 C s 45 0.236716 10 C s + 6 0.187375 1 C s 10 -0.170374 2 C s + 11 0.167778 2 C s 30 0.139157 6 C s + 41 0.115455 10 C s 40 -0.114145 10 C s + 26 0.094093 6 C s 2 0.088561 1 C s - Vector 6 Occ=2.000000D+00 E=-7.016579D-01 + Vector 6 Occ=2.000000D+00 E=-7.016646D-01 MO Center= -7.4D-01, -3.0D-01, 2.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.550434 1 C s 45 -0.312685 10 C s - 1 -0.181631 1 C s 2 0.172158 1 C s + 6 0.550433 1 C s 45 -0.312689 10 C s + 1 -0.181630 1 C s 2 0.172159 1 C s + 12 -0.115618 2 C px 13 -0.111634 2 C py + 23 0.109045 5 H s 40 0.107789 10 C s + 19 0.106665 3 H s 41 -0.104848 10 C s - Vector 7 Occ=2.000000D+00 E=-6.683104D-01 + Vector 7 Occ=2.000000D+00 E=-6.683140D-01 MO Center= 6.1D-01, -6.5D-02, 1.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416545 6 C s 45 -0.353705 10 C s - 26 0.175695 6 C s 25 -0.169972 6 C s + 30 0.416529 6 C s 45 -0.353707 10 C s + 26 0.175694 6 C s 25 -0.169971 6 C s + 12 0.148461 2 C px 13 -0.141830 2 C py + 6 -0.126593 1 C s 40 0.118247 10 C s + 41 -0.117553 10 C s 34 0.104893 7 H s - Vector 8 Occ=2.000000D+00 E=-5.292985D-01 + Vector 8 Occ=2.000000D+00 E=-5.293032D-01 MO Center= 2.8D-01, 3.1D-01, -2.2D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.456183 2 C s 45 -0.289796 10 C s - 30 -0.261877 6 C s 43 -0.223340 10 C py - 6 -0.171263 1 C s + 15 0.456175 2 C s 45 -0.289794 10 C s + 30 -0.261876 6 C s 43 -0.223346 10 C py + 6 -0.171269 1 C s 49 -0.124907 11 H s + 51 -0.125365 12 H s 3 0.122176 1 C px + 27 -0.115430 6 C px 10 -0.111604 2 C s - Vector 9 Occ=2.000000D+00 E=-4.732007D-01 + Vector 9 Occ=2.000000D+00 E=-4.732066D-01 MO Center= -1.2D-01, 2.0D-01, -1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.196858 10 C px 3 -0.156492 1 C px - 49 -0.157224 11 H s + 42 0.196858 10 C px 3 -0.156496 1 C px + 49 -0.157226 11 H s 12 0.142425 2 C px + 46 0.135699 10 C px 16 0.134913 2 C px + 6 0.131062 1 C s 14 -0.130494 2 C pz + 15 -0.122007 2 C s 19 0.120114 3 H s - Vector 10 Occ=2.000000D+00 E=-4.503878D-01 + Vector 10 Occ=2.000000D+00 E=-4.503914D-01 MO Center= 3.3D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.228127 6 C px 30 0.199238 6 C s - 4 0.171905 1 C py 13 0.163544 2 C py - 42 -0.159933 10 C px + 27 0.228128 6 C px 30 0.199265 6 C s + 4 0.171904 1 C py 13 0.163550 2 C py + 42 -0.159933 10 C px 36 0.135155 8 H s + 43 -0.135272 10 C py 51 -0.134879 12 H s + 12 -0.127898 2 C px 23 -0.123990 5 H s - Vector 11 Occ=2.000000D+00 E=-4.296316D-01 + Vector 11 Occ=2.000000D+00 E=-4.296374D-01 MO Center= -5.2D-01, -4.1D-01, 6.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.236482 1 C pz 9 0.180064 1 C pz - 28 0.169001 6 C py 21 0.163596 4 H s + 5 0.236488 1 C pz 9 0.180069 1 C pz + 28 0.168994 6 C py 21 0.163595 4 H s + 19 -0.139224 3 H s 22 0.138209 4 H s + 3 -0.131744 1 C px 13 0.130006 2 C py + 20 -0.126767 3 H s 14 0.113179 2 C pz - Vector 12 Occ=2.000000D+00 E=-3.873157D-01 + Vector 12 Occ=2.000000D+00 E=-3.873200D-01 MO Center= -1.0D-01, -3.5D-01, 8.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.228025 1 C pz 28 -0.196081 6 C py - 9 0.184502 1 C pz 19 -0.161107 3 H s + 5 0.228027 1 C pz 28 -0.196075 6 C py + 9 0.184504 1 C pz 19 -0.161110 3 H s + 12 -0.149568 2 C px 20 -0.148673 3 H s + 35 0.147333 7 H s 34 0.145169 7 H s + 43 -0.133279 10 C py 32 -0.126904 6 C py - Vector 13 Occ=2.000000D+00 E=-3.737474D-01 + Vector 13 Occ=2.000000D+00 E=-3.737512D-01 MO Center= -4.6D-01, -2.0D-01, 1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.284505 1 C py 8 0.228605 1 C py - 23 -0.203035 5 H s 42 0.197601 10 C px - 24 -0.191064 5 H s 51 0.152633 12 H s - 52 0.150620 12 H s + 4 0.284519 1 C py 8 0.228614 1 C py + 23 -0.203037 5 H s 42 0.197608 10 C px + 24 -0.191063 5 H s 51 0.152641 12 H s + 52 0.150628 12 H s 21 0.146822 4 H s + 46 0.144586 10 C px 22 0.136757 4 H s - Vector 14 Occ=2.000000D+00 E=-3.480911D-01 + Vector 14 Occ=2.000000D+00 E=-3.480953D-01 MO Center= 3.5D-01, -2.0D-01, 1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.264060 1 C px 12 -0.247331 2 C px - 27 0.221670 6 C px 7 0.205892 1 C px - 37 0.203371 8 H s 36 0.180021 8 H s - 16 -0.171027 2 C px + 3 0.264051 1 C px 12 -0.247320 2 C px + 27 0.221679 6 C px 7 0.205884 1 C px + 37 0.203367 8 H s 36 0.180023 8 H s + 16 -0.171021 2 C px 31 0.143140 6 C px + 52 0.141928 12 H s 6 0.135884 1 C s - Vector 15 Occ=2.000000D+00 E=-3.347348D-01 + Vector 15 Occ=2.000000D+00 E=-3.347381D-01 MO Center= 1.3D-01, 1.5D-01, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.237263 2 C py 39 -0.209270 9 H s - 44 0.207751 10 C pz 48 0.182664 10 C pz - 29 0.176248 6 C pz 17 0.170381 2 C py + 13 0.237271 2 C py 39 -0.209254 9 H s + 44 0.207733 10 C pz 48 0.182649 10 C pz + 29 0.176258 6 C pz 17 0.170381 2 C py + 33 0.145049 6 C pz 43 -0.143257 10 C py + 50 -0.142625 11 H s 42 0.132641 10 C px - Vector 16 Occ=2.000000D+00 E=-1.895604D-01 + Vector 16 Occ=2.000000D+00 E=-1.895619D-01 MO Center= 7.0D-01, -1.4D-01, -7.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.337776 6 C pz 18 0.293278 2 C pz - 29 0.282123 6 C pz 48 -0.280512 10 C pz - 39 0.253237 9 H s 14 0.238341 2 C pz - 32 0.236946 6 C py 44 -0.227906 10 C pz - 28 0.208581 6 C py + 33 0.337763 6 C pz 18 0.293284 2 C pz + 29 0.282115 6 C pz 48 -0.280520 10 C pz + 39 0.253238 9 H s 14 0.238346 2 C pz + 32 0.236948 6 C py 44 -0.227909 10 C pz + 28 0.208586 6 C py 15 -0.119704 2 C s - Vector 17 Occ=0.000000D+00 E= 4.078981D-03 + Vector 17 Occ=0.000000D+00 E= 4.069007D-03 MO Center= 1.7D-01, 5.6D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.013716 9 H s 45 -0.624234 10 C s - 48 0.549851 10 C pz 44 0.291134 10 C pz - 50 0.254209 11 H s 38 0.231563 9 H s - 20 0.196135 3 H s 6 -0.192793 1 C s - 15 -0.152232 2 C s + 39 1.013677 9 H s 45 -0.624247 10 C s + 48 0.549857 10 C pz 44 0.291143 10 C pz + 50 0.254225 11 H s 38 0.231566 9 H s + 20 0.196094 3 H s 6 -0.192774 1 C s + 15 -0.152207 2 C s 30 -0.148636 6 C s - Vector 18 Occ=0.000000D+00 E= 4.056564D-02 + Vector 18 Occ=0.000000D+00 E= 4.056508D-02 MO Center= 4.4D-01, -3.3D-01, 3.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.687545 2 C pz 33 -0.499960 6 C pz - 20 0.397082 3 H s 14 0.364821 2 C pz - 32 -0.307450 6 C py 39 0.291242 9 H s - 45 0.288047 10 C s 30 0.255529 6 C s - 29 -0.245818 6 C pz 50 -0.242873 11 H s + 18 0.687562 2 C pz 33 -0.499974 6 C pz + 20 0.397103 3 H s 14 0.364826 2 C pz + 32 -0.307449 6 C py 39 0.291366 9 H s + 45 0.287991 10 C s 30 0.255483 6 C s + 29 -0.245819 6 C pz 50 -0.242855 11 H s - Vector 19 Occ=0.000000D+00 E= 1.335080D-01 - MO Center= -1.2D-02, -1.9D-03, 1.6D-01, r^2= 6.2D+00 + Vector 19 Occ=0.000000D+00 E= 1.335072D-01 + MO Center= -1.2D-02, -1.8D-03, 1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.401876 1 C s 52 -0.954099 12 H s - 24 -0.872315 5 H s 45 0.767168 10 C s - 22 -0.684780 4 H s 37 -0.647514 8 H s - 30 0.546978 6 C s 47 0.496741 10 C py - 20 -0.492892 3 H s 31 0.461340 6 C px + 6 1.401903 1 C s 52 -0.954148 12 H s + 24 -0.872289 5 H s 45 0.767227 10 C s + 22 -0.684845 4 H s 37 -0.647452 8 H s + 30 0.546889 6 C s 47 0.496766 10 C py + 20 -0.492893 3 H s 31 0.461306 6 C px - Vector 20 Occ=0.000000D+00 E= 1.636746D-01 + Vector 20 Occ=0.000000D+00 E= 1.636697D-01 MO Center= -4.2D-01, 8.1D-01, -2.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.201158 11 H s 22 0.889270 4 H s - 46 0.875806 10 C px 52 -0.843600 12 H s - 7 0.726948 1 C px 48 -0.371787 10 C pz - 47 -0.367110 10 C py 37 -0.351649 8 H s - 24 -0.326239 5 H s 20 0.308285 3 H s + 50 1.201150 11 H s 22 0.889400 4 H s + 46 0.875788 10 C px 52 -0.843571 12 H s + 7 0.726937 1 C px 48 -0.371776 10 C pz + 47 -0.367161 10 C py 37 -0.351513 8 H s + 24 -0.326445 5 H s 20 0.308236 3 H s - Vector 21 Occ=0.000000D+00 E= 1.728345D-01 + Vector 21 Occ=0.000000D+00 E= 1.728332D-01 MO Center= -2.2D-01, -7.8D-01, 5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.061235 5 H s 8 0.979767 1 C py - 35 0.903172 7 H s 22 -0.886076 4 H s - 37 -0.716899 8 H s 32 0.587001 6 C py - 33 -0.392030 6 C pz 52 -0.271275 12 H s - 4 0.263518 1 C py 47 0.253873 10 C py + 24 1.061161 5 H s 8 0.979747 1 C py + 35 0.903181 7 H s 22 -0.885987 4 H s + 37 -0.716869 8 H s 32 0.586952 6 C py + 33 -0.392045 6 C pz 52 -0.271365 12 H s + 4 0.263513 1 C py 47 0.253731 10 C py - Vector 22 Occ=0.000000D+00 E= 1.827960D-01 + Vector 22 Occ=0.000000D+00 E= 1.827913D-01 MO Center= -6.9D-01, 3.1D-01, -1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.747888 1 C s 45 -1.272514 10 C s - 50 1.082382 11 H s 20 -1.007739 3 H s - 52 0.733014 12 H s 22 -0.708391 4 H s - 24 -0.591851 5 H s 47 -0.543182 10 C py - 17 0.310561 2 C py 48 -0.303572 10 C pz + 6 1.747812 1 C s 45 -1.272628 10 C s + 50 1.082420 11 H s 20 -1.007657 3 H s + 52 0.733139 12 H s 22 -0.708346 4 H s + 24 -0.591950 5 H s 47 -0.543215 10 C py + 17 0.310557 2 C py 48 -0.303576 10 C pz - Vector 23 Occ=0.000000D+00 E= 2.054545D-01 - MO Center= 8.7D-01, -1.3D-01, 1.7D-01, r^2= 5.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.054570D-01 + MO Center= 8.6D-01, -1.3D-01, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.586487 6 C s 45 -1.336012 10 C s - 37 -1.065443 8 H s 35 -0.978432 7 H s - 52 0.768408 12 H s 20 0.728587 3 H s - 15 0.647840 2 C s 6 -0.615375 1 C s - 50 0.567793 11 H s 9 0.498768 1 C pz + 30 1.585842 6 C s 45 -1.335956 10 C s + 37 -1.065109 8 H s 35 -0.978129 7 H s + 52 0.768259 12 H s 20 0.729536 3 H s + 15 0.648383 2 C s 6 -0.615482 1 C s + 50 0.567701 11 H s 9 0.499585 1 C pz - Vector 24 Occ=0.000000D+00 E= 2.111467D-01 - MO Center= -7.5D-01, -8.5D-01, 9.2D-04, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.111465D-01 + MO Center= -7.5D-01, -8.5D-01, 1.4D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.353098 3 H s 9 1.214428 1 C pz - 30 -1.115534 6 C s 22 -0.847752 4 H s - 24 -0.812779 5 H s 37 0.617026 8 H s - 35 0.543950 7 H s 15 0.540602 2 C s - 18 -0.334961 2 C pz 5 0.311016 1 C pz + 20 1.352664 3 H s 9 1.214102 1 C pz + 30 -1.116574 6 C s 22 -0.847621 4 H s + 24 -0.812730 5 H s 37 0.617781 8 H s + 35 0.544533 7 H s 15 0.540157 2 C s + 18 -0.334721 2 C pz 5 0.310932 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.459149D-01 + Vector 25 Occ=0.000000D+00 E= 2.459143D-01 MO Center= 2.6D-01, -1.5D-01, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -0.966536 7 H s 24 0.907613 5 H s - 52 -0.903639 12 H s 46 0.884525 10 C px - 50 0.864072 11 H s 37 0.827986 8 H s - 7 -0.726028 1 C px 22 -0.685599 4 H s - 32 -0.645627 6 C py 6 -0.595972 1 C s + 35 -0.966510 7 H s 24 0.907610 5 H s + 52 -0.903639 12 H s 46 0.884530 10 C px + 50 0.864024 11 H s 37 0.827985 8 H s + 7 -0.726156 1 C px 22 -0.685488 4 H s + 32 -0.645604 6 C py 6 -0.596191 1 C s - Vector 26 Occ=0.000000D+00 E= 2.642354D-01 + Vector 26 Occ=0.000000D+00 E= 2.642328D-01 MO Center= -3.3D-01, -2.8D-01, 1.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.904837 2 C s 6 -1.163556 1 C s - 7 -0.963153 1 C px 45 -0.905013 10 C s - 47 0.853190 10 C py 8 -0.809591 1 C py - 30 -0.796038 6 C s 16 -0.748193 2 C px - 35 0.732761 7 H s 31 0.575756 6 C px + 15 2.904762 2 C s 6 -1.163413 1 C s + 7 -0.963044 1 C px 45 -0.905067 10 C s + 47 0.853268 10 C py 8 -0.809622 1 C py + 30 -0.796130 6 C s 16 -0.748138 2 C px + 35 0.732952 7 H s 31 0.575722 6 C px - Vector 27 Occ=0.000000D+00 E= 3.633127D-01 + Vector 27 Occ=0.000000D+00 E= 3.633111D-01 MO Center= 3.3D-01, 2.6D-01, -5.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.951724 2 C py 45 -1.824576 10 C s - 47 1.718299 10 C py 16 1.626335 2 C px - 15 1.468317 2 C s 32 -1.343689 6 C py - 7 1.172589 1 C px 6 1.048027 1 C s - 37 0.989546 8 H s 35 -0.962100 7 H s + 17 1.951777 2 C py 45 -1.824532 10 C s + 47 1.718292 10 C py 16 1.626267 2 C px + 15 1.468164 2 C s 32 -1.343704 6 C py + 7 1.172613 1 C px 6 1.048038 1 C s + 37 0.989634 8 H s 35 -0.962172 7 H s - Vector 28 Occ=0.000000D+00 E= 4.337698D-01 + Vector 28 Occ=0.000000D+00 E= 4.337756D-01 MO Center= 9.6D-01, -4.5D-01, 2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.720560 6 C s 31 -2.444765 6 C px - 16 -2.412135 2 C px 15 -1.840570 2 C s - 17 1.834205 2 C py 32 1.036321 6 C py - 46 0.891351 10 C px 18 -0.883395 2 C pz - 47 0.872906 10 C py 8 -0.859058 1 C py + 30 2.720655 6 C s 31 -2.444822 6 C px + 16 -2.412215 2 C px 15 -1.840775 2 C s + 17 1.834123 2 C py 32 1.036355 6 C py + 46 0.891348 10 C px 18 -0.883405 2 C pz + 47 0.872827 10 C py 8 -0.859062 1 C py - Vector 29 Occ=0.000000D+00 E= 6.441639D-01 + Vector 29 Occ=0.000000D+00 E= 6.441593D-01 MO Center= -5.2D-01, 3.8D-02, -7.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.602654 1 C py 46 -0.531877 10 C px - 4 -0.465208 1 C py 42 0.414591 10 C px - 23 0.391350 5 H s 9 -0.344723 1 C pz - 47 -0.336121 10 C py 43 0.333868 10 C py - 27 -0.303863 6 C px 21 -0.288801 4 H s + 8 0.602641 1 C py 46 -0.531881 10 C px + 4 -0.465214 1 C py 42 0.414602 10 C px + 23 0.391339 5 H s 9 -0.344733 1 C pz + 47 -0.336116 10 C py 43 0.333869 10 C py + 27 -0.303845 6 C px 21 -0.288795 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.773526D-01 + MO Center= -3.0D-01, -4.1D-01, -1.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.854325 1 C px 3 -0.630976 1 C px + 46 -0.530730 10 C px 16 0.505181 2 C px + 32 -0.473965 6 C py 9 -0.423205 1 C pz + 47 0.387908 10 C py 39 0.355874 9 H s + 6 0.313737 1 C s 28 0.292033 6 C py + + Vector 31 Occ=0.000000D+00 E= 7.180074D-01 + MO Center= -3.9D-01, -2.7D-01, 2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.677291 1 C px 8 0.636475 1 C py + 9 0.561695 1 C pz 16 0.490358 2 C px + 15 -0.450893 2 C s 3 -0.437820 1 C px + 48 0.436373 10 C pz 44 -0.418022 10 C pz + 14 -0.384605 2 C pz 19 0.360235 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.397747D-01 + MO Center= 2.0D-02, 2.8D-01, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.728944 10 C py 9 0.635602 1 C pz + 44 0.527511 10 C pz 16 -0.508578 2 C px + 48 -0.453101 10 C pz 43 -0.437890 10 C py + 15 0.387388 2 C s 29 -0.379500 6 C pz + 7 -0.355092 1 C px 33 0.332637 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.742747D-01 + MO Center= 3.1D-01, 3.9D-01, -5.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.090421 9 H s 18 0.846070 2 C pz + 38 -0.642966 9 H s 9 -0.585061 1 C pz + 48 0.522861 10 C pz 47 0.435847 10 C py + 31 0.414341 6 C px 7 -0.410101 1 C px + 14 -0.396340 2 C pz 33 -0.354139 6 C pz + + Vector 34 Occ=0.000000D+00 E= 7.925379D-01 + MO Center= 5.8D-01, 2.8D-01, -1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.871249 2 C pz 33 -0.838172 6 C pz + 47 -0.790371 10 C py 48 -0.759627 10 C pz + 29 0.641434 6 C pz 44 0.572520 10 C pz + 16 0.500274 2 C px 30 -0.494031 6 C s + 8 0.422982 1 C py 15 -0.361365 2 C s + + Vector 35 Occ=0.000000D+00 E= 8.018913D-01 + MO Center= 4.9D-01, -1.9D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.859027 2 C px 9 -0.771929 1 C pz + 30 -0.681956 6 C s 28 -0.577762 6 C py + 32 0.540229 6 C py 29 -0.452184 6 C pz + 48 -0.442748 10 C pz 17 -0.428534 2 C py + 18 0.411027 2 C pz 44 0.379166 10 C pz + + Vector 36 Occ=0.000000D+00 E= 8.589187D-01 + MO Center= 1.6D-01, -1.6D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.112871 2 C py 47 0.891906 10 C py + 18 -0.846563 2 C pz 7 0.644268 1 C px + 13 -0.586138 2 C py 34 0.484602 7 H s + 14 0.462765 2 C pz 45 -0.427703 10 C s + 8 0.371148 1 C py 39 -0.370108 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.702007D-01 + MO Center= 7.4D-01, -4.3D-01, 3.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.881640 2 C px 7 0.692358 1 C px + 12 -0.680911 2 C px 31 0.650718 6 C px + 36 -0.596919 8 H s 27 -0.443767 6 C px + 34 -0.404612 7 H s 33 0.389269 6 C pz + 17 0.358055 2 C py 32 -0.313290 6 C py + + Vector 38 Occ=0.000000D+00 E= 9.083118D-01 + MO Center= -3.6D-01, -1.1D-01, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.663257 2 C py 8 -1.310432 1 C py + 30 0.839053 6 C s 45 -0.740038 10 C s + 16 -0.715466 2 C px 22 0.682578 4 H s + 50 0.632546 11 H s 7 0.597715 1 C px + 48 -0.565128 10 C pz 4 0.529447 1 C py + + Vector 39 Occ=0.000000D+00 E= 9.729467D-01 + MO Center= 3.0D-01, 2.1D-01, -2.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.346816 2 C px 46 -1.067165 10 C px + 30 -0.847965 6 C s 52 0.850356 12 H s + 8 0.722733 1 C py 6 0.694406 1 C s + 39 -0.642567 9 H s 32 -0.614623 6 C py + 37 0.587709 8 H s 51 -0.517079 12 H s + + Vector 40 Occ=0.000000D+00 E= 9.988494D-01 + MO Center= -4.1D-01, -1.1D-01, -9.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -1.166888 10 C px 9 1.124468 1 C pz + 17 0.946791 2 C py 24 -0.898813 5 H s + 8 -0.849679 1 C py 45 -0.812160 10 C s + 20 0.725013 3 H s 52 0.726947 12 H s + 50 -0.665876 11 H s 7 0.634758 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.035300D+00 + MO Center= -1.9D-01, 2.0D-01, -9.7D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.952249 11 H s 32 0.938460 6 C py + 46 0.841004 10 C px 16 -0.791305 2 C px + 20 0.667095 3 H s 35 0.631752 7 H s + 18 -0.609138 2 C pz 49 -0.603678 11 H s + 6 -0.596440 1 C s 17 -0.599020 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.064786D+00 + MO Center= -3.0D-01, -4.0D-01, 1.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.056863 4 H s 32 1.035563 6 C py + 37 -0.936054 8 H s 35 0.915930 7 H s + 20 -0.770046 3 H s 46 -0.731027 10 C px + 8 -0.725244 1 C py 31 0.674711 6 C px + 50 -0.644277 11 H s 19 0.551986 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.084245D+00 + MO Center= 7.8D-02, -3.7D-01, 7.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.046852 8 H s 20 -0.784411 3 H s + 35 -0.773964 7 H s 31 -0.698325 6 C px + 32 -0.659222 6 C py 21 -0.630198 4 H s + 22 0.629346 4 H s 52 -0.601647 12 H s + 33 0.586122 6 C pz 19 0.490488 3 H s + + Vector 44 Occ=0.000000D+00 E= 1.093560D+00 + MO Center= -7.9D-01, -7.9D-01, 2.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.933509 5 H s 24 -0.828964 5 H s + 46 0.643331 10 C px 32 -0.548372 6 C py + 21 -0.483666 4 H s 20 0.429744 3 H s + 31 -0.392083 6 C px 19 -0.376266 3 H s + 45 0.363003 10 C s 18 0.356937 2 C pz + + Vector 45 Occ=0.000000D+00 E= 1.138306D+00 + MO Center= 2.2D-01, 7.2D-01, -1.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.610835 2 C py 47 1.412805 10 C py + 52 -1.015111 12 H s 50 -0.910265 11 H s + 31 -0.746890 6 C px 49 0.562032 11 H s + 16 -0.543577 2 C px 35 0.542685 7 H s + 51 0.539530 12 H s 43 -0.530843 10 C py + + Vector 46 Occ=0.000000D+00 E= 1.142213D+00 + MO Center= -2.2D-01, -5.3D-01, 2.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990084 5 H s 35 -0.819132 7 H s + 31 0.751738 6 C px 46 0.656043 10 C px + 7 0.588616 1 C px 37 -0.578826 8 H s + 23 -0.566122 5 H s 22 0.547824 4 H s + 32 -0.537184 6 C py 9 -0.529380 1 C pz + + Vector 47 Occ=0.000000D+00 E= 1.215428D+00 + MO Center= 2.5D-01, 3.5D-01, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.204843 2 C px 30 -1.967887 6 C s + 46 -1.352497 10 C px 31 1.218697 6 C px + 17 -1.113156 2 C py 6 0.965047 1 C s + 45 0.944195 10 C s 15 0.908961 2 C s + 18 0.787447 2 C pz 12 -0.681522 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.470032D+00 + MO Center= 3.2D-01, -4.3D-01, 7.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.224896 2 C px 30 -1.870976 6 C s + 45 -1.870598 10 C s 17 1.771884 2 C py + 32 -1.274624 6 C py 26 0.861375 6 C s + 7 0.820148 1 C px 37 0.781835 8 H s + 31 -0.766810 6 C px 11 0.708938 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.508990D+00 + MO Center= 7.8D-01, -5.5D-01, 2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.812020 2 C py 30 2.365024 6 C s + 6 1.742715 1 C s 45 -1.665738 10 C s + 18 -1.534950 2 C pz 32 -1.355141 6 C py + 31 -1.187894 6 C px 26 -1.113033 6 C s + 35 -0.997069 7 H s 33 0.939869 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.709498D+00 + MO Center= 2.8D-01, 7.9D-01, -1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.819362 10 C s 15 -2.057867 2 C s + 41 -1.727160 10 C s 6 1.368877 1 C s + 17 -1.036215 2 C py 30 -1.017844 6 C s + 47 -0.730046 10 C py 52 -0.670393 12 H s + 26 0.612017 6 C s 48 0.579171 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.850666D+00 + MO Center= 1.2D-01, -3.3D-01, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -3.446138 6 C s 15 3.386155 2 C s + 6 2.939056 1 C s 16 2.343591 2 C px + 45 -2.176613 10 C s 2 -1.202942 1 C s + 11 -1.193528 2 C s 32 -1.147159 6 C py + 26 1.040343 6 C s 17 0.997836 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.054854D+00 + MO Center= -4.8D-01, -3.5D-01, -6.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.211875 1 C s 15 -3.841234 2 C s + 30 1.555795 6 C s 2 -1.496637 1 C s + 11 1.401323 2 C s 17 1.084075 2 C py + 7 0.837405 1 C px 16 0.733235 2 C px + 45 -0.725400 10 C s 41 0.635924 10 C s center of mass -------------- - x = 0.11982495 y = -0.16284243 z = 0.06333627 + x = 0.11982874 y = -0.16284562 z = 0.06333024 moments of inertia (a.u.) ------------------ - 194.236856700023 -19.793323773371 -11.283546468630 - -19.793323773371 227.428426286015 54.858865195174 - -11.283546468630 54.858865195174 348.214733795620 + 194.236363263847 -19.793625807357 -11.284196265468 + -19.793625807357 227.427475391413 54.858388170715 + -11.284196265468 54.858388170715 348.213229171588 Multipole analysis of the density --------------------------------- @@ -23261,72 +35664,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.313732 -1.661740 -1.661740 3.009749 - 1 0 1 0 0.164538 2.732665 2.732665 -5.300793 - 1 0 0 1 -0.062330 -0.830322 -0.830322 1.598314 + 1 1 0 0 -0.313620 -1.661732 -1.661732 3.009845 + 1 0 1 0 0.164431 2.732652 2.732652 -5.300874 + 1 0 0 1 -0.062280 -0.830220 -0.830220 1.598161 - 2 2 0 0 -19.725964 -71.860908 -71.860908 123.995852 - 2 1 1 0 0.807398 -6.335164 -6.335164 13.477726 - 2 1 0 1 -0.373471 -3.412331 -3.412331 6.451190 - 2 0 2 0 -19.573500 -61.047780 -61.047780 102.522061 - 2 0 1 1 0.135739 17.064925 17.064925 -33.994111 - 2 0 0 2 -20.978975 -24.427427 -24.427427 27.875880 + 2 2 0 0 -19.725494 -71.860373 -71.860373 123.995253 + 2 1 1 0 0.807282 -6.335299 -6.335299 13.477880 + 2 1 0 1 -0.373397 -3.412452 -3.412452 6.451507 + 2 0 2 0 -19.573236 -61.047486 -61.047486 102.521737 + 2 0 1 1 0.135742 17.064743 17.064743 -33.993744 + 2 0 0 2 -20.978838 -24.427377 -24.427377 27.875917 - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.305076 -1.468155 0.308328 -0.002447 -0.002784 -0.007440 - 2 C 0.231137 -0.157971 0.146875 -0.014571 0.045504 -0.059203 - 3 H -2.878920 -2.166702 -1.523629 0.003056 0.002662 0.010880 - 4 H -3.767017 -0.194039 0.962119 0.006199 -0.006774 -0.003092 - 5 H -2.227746 -3.056845 1.589010 -0.001993 0.007042 -0.005230 - 6 C 2.391718 -1.332820 0.760767 -0.005715 -0.001330 -0.025008 - 7 H 2.408686 -2.927370 2.000911 0.000263 0.018682 0.005929 - 8 H 4.169149 -0.322322 0.606307 -0.001986 -0.000117 -0.000081 - 9 H 0.593118 0.333227 -2.806906 0.025574 -0.082737 -0.004840 - 10 C 0.301130 2.322784 -0.890091 -0.019761 0.014951 0.068547 - 11 H -1.151735 3.631596 -0.256240 0.012381 0.003168 0.022890 - 12 H 2.150759 3.218630 -0.928531 -0.001000 0.001733 -0.003352 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -156.24835229477219 - neb: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -23341,9 +35690,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -23372,7 +35721,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -23384,315 +35733,697 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.305066 -1.468158 0.308315 -0.002445 -0.002783 -0.007441 + 2 C 0.231148 -0.157994 0.146843 -0.014563 0.045492 -0.059201 + 3 H -2.878926 -2.166698 -1.523633 0.003057 0.002662 0.010882 + 4 H -3.767008 -0.194039 0.962128 0.006197 -0.006774 -0.003092 + 5 H -2.227740 -3.056844 1.589000 -0.001994 0.007042 -0.005229 + 6 C 2.391716 -1.332808 0.760778 -0.005723 -0.001324 -0.025010 + 7 H 2.408675 -2.927345 2.000914 0.000263 0.018685 0.005929 + 8 H 4.169135 -0.322322 0.606320 -0.001987 -0.000119 -0.000081 + 9 H 0.593105 0.333215 -2.806916 0.025573 -0.082732 -0.004840 + 10 C 0.301131 2.322783 -0.890087 -0.019755 0.014950 0.068544 + 11 H -1.151727 3.631604 -0.256198 0.012380 0.003169 0.022889 + 12 H 2.150759 3.218620 -0.928545 -0.001002 0.001732 -0.003352 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.24834911301900 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 151.6 - Time prior to 1st pass: 151.6 + Time after variat. SCF: 26.8 + Time prior to 1st pass: 26.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.897D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3152739942 -2.77D+02 5.58D-04 6.31D-04 152.4 - d= 0,ls=0.0,diis 2 -156.3153984015 -1.24D-04 1.11D-04 1.28D-05 152.7 - d= 0,ls=0.0,diis 3 -156.3153976539 7.48D-07 7.49D-05 2.23D-05 153.0 - d= 0,ls=0.0,diis 4 -156.3154004225 -2.77D-06 2.11D-05 9.66D-07 153.3 - d= 0,ls=0.0,diis 5 -156.3154005582 -1.36D-07 4.50D-06 7.43D-08 153.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3154005674 -9.27D-09 1.13D-06 2.57D-09 153.9 - d= 0,ls=0.0,diis 7 -156.3154005678 -4.02D-10 4.88D-07 1.49D-10 154.2 + d= 0,ls=0.0,diis 1 -156.3152685835 -2.77D+02 5.58D-04 6.30D-04 26.9 + d= 0,ls=0.0,diis 2 -156.3153927335 -1.24D-04 1.15D-04 1.35D-05 26.9 + d= 0,ls=0.0,diis 3 -156.3153917264 1.01D-06 7.83D-05 2.50D-05 27.0 + d= 0,ls=0.0,diis 4 -156.3153948513 -3.12D-06 2.07D-05 9.08D-07 27.0 + d= 0,ls=0.0,diis 5 -156.3153949796 -1.28D-07 4.41D-06 7.15D-08 27.0 - Total DFT energy = -156.315400567839 - One electron energy = -447.965593718741 - Coulomb energy = 195.243932172413 - Exchange-Corr. energy = -24.597424350801 - Nuclear repulsion energy = 121.003685329290 + Total DFT energy = -156.315394979586 + One electron energy = -447.966184618439 + Coulomb energy = 195.244588103173 + Exchange-Corr. energy = -24.597464262569 + Nuclear repulsion energy = 121.003665798249 - Numeric. integr. density = 31.999984116471 + Numeric. integr. density = 31.999984121811 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008745D+01 + Vector 1 Occ=2.000000D+00 E=-1.012816D+01 + MO Center= 1.4D-01, -7.4D-02, 7.0D-02, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.970026 2 C s 40 -0.175883 10 C s + 11 0.109556 2 C s 15 -0.099332 2 C s + 30 0.031817 6 C s 45 0.031115 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012652D+01 + MO Center= 1.7D-01, 1.1D+00, -5.3D-01, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.970261 10 C s 10 0.175646 2 C s + 41 0.109763 10 C s 45 -0.086631 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011209D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985881 1 C s 2 0.112689 1 C s + 6 -0.095818 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008744D+01 MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985403 6 C s + 25 0.985403 6 C s 26 0.106859 6 C s + 30 -0.082017 6 C s - Vector 5 Occ=2.000000D+00 E=-8.214035D-01 + Vector 5 Occ=2.000000D+00 E=-8.214025D-01 MO Center= 1.1D-01, 1.1D-02, -4.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.354569 2 C s 45 0.259268 10 C s - 6 0.199961 1 C s 11 0.169504 2 C s - 10 -0.166128 2 C s 30 0.165937 6 C s + 15 0.354567 2 C s 45 0.259268 10 C s + 6 0.199974 1 C s 11 0.169502 2 C s + 10 -0.166127 2 C s 30 0.165928 6 C s + 40 -0.112792 10 C s 41 0.111551 10 C s + 26 0.101162 6 C s 2 0.091249 1 C s - Vector 6 Occ=2.000000D+00 E=-6.976870D-01 + Vector 6 Occ=2.000000D+00 E=-6.976897D-01 MO Center= -6.8D-01, -2.4D-01, -2.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.540319 1 C s 45 -0.357903 10 C s - 1 -0.176602 1 C s 2 0.166790 1 C s + 6 0.540318 1 C s 45 -0.357906 10 C s + 1 -0.176601 1 C s 2 0.166790 1 C s + 40 0.118016 10 C s 41 -0.111844 10 C s + 13 -0.110720 2 C py 12 -0.106691 2 C px + 23 0.106709 5 H s 19 0.102545 3 H s - Vector 7 Occ=2.000000D+00 E=-6.736726D-01 + Vector 7 Occ=2.000000D+00 E=-6.736688D-01 MO Center= 5.9D-01, -1.4D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.421350 6 C s 45 -0.344917 10 C s - 26 0.178264 6 C s 25 -0.170844 6 C s - 6 -0.160663 1 C s 12 0.150580 2 C px + 30 0.421346 6 C s 45 -0.344910 10 C s + 26 0.178264 6 C s 25 -0.170845 6 C s + 6 -0.160660 1 C s 12 0.150579 2 C px + 13 -0.123100 2 C py 40 0.113313 10 C s + 41 -0.110173 10 C s 34 0.104419 7 H s - Vector 8 Occ=2.000000D+00 E=-5.216743D-01 + Vector 8 Occ=2.000000D+00 E=-5.216741D-01 MO Center= 3.3D-01, 8.7D-02, 8.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.462463 2 C s 45 -0.259524 10 C s - 30 -0.253954 6 C s 43 -0.197640 10 C py - 6 -0.178279 1 C s 27 -0.150161 6 C px + 15 0.462457 2 C s 45 -0.259525 10 C s + 30 -0.253945 6 C s 43 -0.197644 10 C py + 6 -0.178282 1 C s 27 -0.150147 6 C px + 3 0.140770 1 C px 10 -0.123289 2 C s + 11 0.121937 2 C s 51 -0.117757 12 H s Vector 9 Occ=2.000000D+00 E=-4.655124D-01 MO Center= -4.9D-02, 2.8D-01, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.178322 10 C py 49 0.172687 11 H s - 42 -0.151375 10 C px + 43 0.178317 10 C py 49 0.172692 11 H s + 42 -0.151386 10 C px 14 0.141808 2 C pz + 3 0.136239 1 C px 50 0.126833 11 H s + 47 0.122590 10 C py 19 -0.118957 3 H s + 27 -0.116218 6 C px 5 0.112590 1 C pz - Vector 10 Occ=2.000000D+00 E=-4.496340D-01 + Vector 10 Occ=2.000000D+00 E=-4.496337D-01 MO Center= 3.4D-01, -1.5D-01, 1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.207976 6 C px 42 -0.188745 10 C px - 4 0.180982 1 C py 30 0.179203 6 C s - 12 -0.177527 2 C px + 27 0.207980 6 C px 42 -0.188741 10 C px + 4 0.180988 1 C py 30 0.179216 6 C s + 12 -0.177507 2 C px 51 -0.144744 12 H s + 46 -0.136180 10 C px 23 -0.133252 5 H s + 16 -0.132537 2 C px 8 0.126179 1 C py - Vector 11 Occ=2.000000D+00 E=-4.322790D-01 + Vector 11 Occ=2.000000D+00 E=-4.322796D-01 MO Center= -1.3D-01, -3.3D-01, 1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.209109 6 C py 21 0.163439 4 H s - 44 0.157348 10 C pz 3 -0.151012 1 C px + 28 0.209106 6 C py 21 0.163447 4 H s + 44 0.157331 10 C pz 3 -0.151022 1 C px + 5 0.145926 1 C pz 13 0.143191 2 C py + 22 0.139849 4 H s 32 0.134686 6 C py + 34 -0.134670 7 H s 4 0.126344 1 C py - Vector 12 Occ=2.000000D+00 E=-3.944297D-01 + Vector 12 Occ=2.000000D+00 E=-3.944299D-01 MO Center= -6.0D-01, -3.1D-01, -1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.290585 1 C pz 9 0.231461 1 C pz - 19 -0.202415 3 H s 20 -0.184133 3 H s + 5 0.290576 1 C pz 9 0.231455 1 C pz + 19 -0.202410 3 H s 20 -0.184130 3 H s + 43 -0.138261 10 C py 49 -0.129285 11 H s + 28 -0.125168 6 C py 44 -0.125414 10 C pz + 47 -0.125416 10 C py 38 0.112301 9 H s - Vector 13 Occ=2.000000D+00 E=-3.712384D-01 + Vector 13 Occ=2.000000D+00 E=-3.712402D-01 MO Center= -4.3D-01, -3.9D-01, 2.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.260377 1 C py 8 0.211583 1 C py - 23 -0.209772 5 H s 24 -0.197593 5 H s - 42 0.172158 10 C px 27 -0.156474 6 C px + 4 0.260382 1 C py 8 0.211586 1 C py + 23 -0.209777 5 H s 24 -0.197597 5 H s + 42 0.172173 10 C px 27 -0.156460 6 C px + 21 0.147355 4 H s 22 0.140814 4 H s + 51 0.132113 12 H s 52 0.129106 12 H s - Vector 14 Occ=2.000000D+00 E=-3.484021D-01 - MO Center= 1.7D-01, 4.7D-02, 7.6D-03, r^2= 3.2D+00 + Vector 14 Occ=2.000000D+00 E=-3.484036D-01 + MO Center= 1.7D-01, 4.7D-02, 7.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.263072 1 C px 12 -0.263971 2 C px - 7 0.204563 1 C px 27 0.204398 6 C px - 42 0.184840 10 C px 52 0.178498 12 H s - 16 -0.171759 2 C px 37 0.167722 8 H s - 51 0.154499 12 H s 46 0.153172 10 C px + 3 0.263077 1 C px 12 -0.263975 2 C px + 7 0.204566 1 C px 27 0.204421 6 C px + 42 0.184824 10 C px 52 0.178481 12 H s + 16 -0.171763 2 C px 37 0.167738 8 H s + 51 0.154485 12 H s 46 0.153160 10 C px - Vector 15 Occ=2.000000D+00 E=-3.291215D-01 + Vector 15 Occ=2.000000D+00 E=-3.291188D-01 MO Center= 2.9D-01, 1.8D-01, -1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.263275 2 C py 44 0.235255 10 C pz - 48 0.198243 10 C pz 17 0.195206 2 C py - 39 -0.182393 9 H s 29 0.169000 6 C pz - 35 0.158159 7 H s 43 -0.156818 10 C py + 13 0.263274 2 C py 44 0.235247 10 C pz + 48 0.198239 10 C pz 17 0.195207 2 C py + 39 -0.182404 9 H s 29 0.169002 6 C pz + 35 0.158160 7 H s 43 -0.156824 10 C py + 34 0.141352 7 H s 33 0.139466 6 C pz - Vector 16 Occ=2.000000D+00 E=-2.199851D-01 + Vector 16 Occ=2.000000D+00 E=-2.199795D-01 MO Center= 6.6D-01, -2.8D-01, 7.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.312491 2 C pz 33 0.314015 6 C pz - 14 0.282267 2 C pz 29 0.278299 6 C pz - 32 0.224512 6 C py 28 0.208538 6 C py - 39 0.206958 9 H s 48 -0.170861 10 C pz - 44 -0.167388 10 C pz + 18 0.312497 2 C pz 33 0.314010 6 C pz + 14 0.282268 2 C pz 29 0.278293 6 C pz + 32 0.224517 6 C py 28 0.208541 6 C py + 39 0.206971 9 H s 48 -0.170862 10 C pz + 44 -0.167385 10 C pz 20 0.116567 3 H s - Vector 17 Occ=0.000000D+00 E= 4.177483D-02 + Vector 17 Occ=0.000000D+00 E= 4.177756D-02 MO Center= 4.8D-01, -3.9D-01, 1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.633836 2 C pz 33 -0.521030 6 C pz - 20 0.389813 3 H s 14 0.354613 2 C pz - 39 0.352230 9 H s 32 -0.336300 6 C py - 29 -0.262115 6 C pz 17 0.217887 2 C py - 50 -0.201784 11 H s 22 -0.178229 4 H s + 18 0.633842 2 C pz 33 -0.521033 6 C pz + 20 0.389823 3 H s 14 0.354611 2 C pz + 39 0.352240 9 H s 32 -0.336298 6 C py + 29 -0.262117 6 C pz 17 0.217874 2 C py + 50 -0.201791 11 H s 22 -0.178244 4 H s - Vector 18 Occ=0.000000D+00 E= 7.598866D-02 + Vector 18 Occ=0.000000D+00 E= 7.597646D-02 MO Center= -4.1D-02, 6.6D-01, -1.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.138893 9 H s 45 -1.048188 10 C s - 48 0.622109 10 C pz 50 0.526034 11 H s - 6 -0.461164 1 C s 20 0.338580 3 H s - 22 0.333323 4 H s 30 -0.269475 6 C s - 7 0.252077 1 C px 44 0.247463 10 C pz + 39 1.138906 9 H s 45 -1.048109 10 C s + 48 0.622143 10 C pz 50 0.525938 11 H s + 6 -0.461072 1 C s 20 0.338534 3 H s + 22 0.333257 4 H s 30 -0.269426 6 C s + 7 0.252034 1 C px 44 0.247487 10 C pz - Vector 19 Occ=0.000000D+00 E= 1.368328D-01 + Vector 19 Occ=0.000000D+00 E= 1.368336D-01 MO Center= 2.5D-01, -1.1D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.235439 1 C s 52 -1.003579 12 H s - 24 -0.966659 5 H s 37 -0.673563 8 H s - 30 0.589379 6 C s 46 0.520474 10 C px - 45 0.515080 10 C s 31 0.480392 6 C px - 35 -0.473344 7 H s 22 -0.431507 4 H s + 6 1.235571 1 C s 52 -1.003554 12 H s + 24 -0.966687 5 H s 37 -0.673518 8 H s + 30 0.589370 6 C s 46 0.520419 10 C px + 45 0.515172 10 C s 31 0.480360 6 C px + 35 -0.473343 7 H s 22 -0.431624 4 H s - Vector 20 Occ=0.000000D+00 E= 1.699802D-01 - MO Center= 2.5D-01, 3.2D-01, 4.7D-02, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.699822D-01 + MO Center= 2.5D-01, 3.3D-01, 4.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.930087 11 H s 52 -0.838284 12 H s - 35 0.744999 7 H s 46 0.742501 10 C px - 37 -0.667188 8 H s 7 0.599834 1 C px - 48 -0.515954 10 C pz 22 0.495266 4 H s - 6 -0.450726 1 C s 39 -0.440123 9 H s + 50 0.930462 11 H s 52 -0.838551 12 H s + 35 0.744161 7 H s 46 0.742790 10 C px + 37 -0.666703 8 H s 7 0.600262 1 C px + 48 -0.516073 10 C pz 22 0.496679 4 H s + 6 -0.451611 1 C s 39 -0.440480 9 H s - Vector 21 Occ=0.000000D+00 E= 1.721230D-01 + Vector 21 Occ=0.000000D+00 E= 1.721225D-01 MO Center= -8.2D-01, -4.6D-01, 3.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.306667 4 H s 8 -0.897287 1 C py - 24 -0.803709 5 H s 6 -0.780596 1 C s - 35 -0.678260 7 H s 37 0.514757 8 H s - 32 -0.478214 6 C py 47 -0.426362 10 C py - 39 -0.410914 9 H s 7 0.376157 1 C px + 22 1.306142 4 H s 8 -0.897535 1 C py + 24 -0.804184 5 H s 6 -0.780138 1 C s + 35 -0.679080 7 H s 37 0.515419 8 H s + 32 -0.478653 6 C py 47 -0.426128 10 C py + 39 -0.410356 9 H s 7 0.375522 1 C px - Vector 22 Occ=0.000000D+00 E= 1.842596D-01 + Vector 22 Occ=0.000000D+00 E= 1.842590D-01 MO Center= -6.2D-01, 3.2D-01, -2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.591194 1 C s 50 1.233207 11 H s - 45 -1.118424 10 C s 20 -1.011699 3 H s - 24 -0.657492 5 H s 47 -0.653117 10 C py - 52 0.563078 12 H s 22 -0.430293 4 H s - 48 -0.399602 10 C pz 30 -0.386702 6 C s + 6 1.591101 1 C s 50 1.233277 11 H s + 45 -1.118429 10 C s 20 -1.011738 3 H s + 24 -0.657433 5 H s 47 -0.653163 10 C py + 52 0.563053 12 H s 22 -0.430103 4 H s + 48 -0.399604 10 C pz 30 -0.386663 6 C s - Vector 23 Occ=0.000000D+00 E= 2.020182D-01 + Vector 23 Occ=0.000000D+00 E= 2.020226D-01 MO Center= 1.3D+00, -1.4D-01, 4.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.825756 6 C s 45 -1.250058 10 C s - 37 -1.169674 8 H s 35 -1.059883 7 H s - 52 0.807232 12 H s 6 -0.573205 1 C s - 50 0.545127 11 H s 31 0.363727 6 C px - 15 0.345418 2 C s 16 -0.344125 2 C px + 30 1.825756 6 C s 45 -1.250101 10 C s + 37 -1.169666 8 H s 35 -1.059910 7 H s + 52 0.807237 12 H s 6 -0.573213 1 C s + 50 0.545112 11 H s 31 0.363736 6 C px + 15 0.345538 2 C s 16 -0.344148 2 C px - Vector 24 Occ=0.000000D+00 E= 2.100025D-01 + Vector 24 Occ=0.000000D+00 E= 2.099992D-01 MO Center= -1.2D+00, -6.8D-01, -2.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.476290 3 H s 9 1.283564 1 C pz - 22 -0.923967 4 H s 24 -0.705557 5 H s - 15 0.590479 2 C s 45 -0.507920 10 C s - 30 -0.447987 6 C s 50 0.399297 11 H s - 18 -0.377698 2 C pz 39 -0.348127 9 H s + 20 1.476147 3 H s 9 1.283531 1 C pz + 22 -0.924055 4 H s 24 -0.705635 5 H s + 15 0.590411 2 C s 45 -0.507963 10 C s + 30 -0.448146 6 C s 50 0.399316 11 H s + 18 -0.377682 2 C pz 39 -0.348098 9 H s - Vector 25 Occ=0.000000D+00 E= 2.405251D-01 + Vector 25 Occ=0.000000D+00 E= 2.405285D-01 MO Center= 1.8D-01, -2.4D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.015212 5 H s 35 -0.934476 7 H s - 52 -0.900285 12 H s 46 0.847856 10 C px - 50 0.797775 11 H s 37 0.747019 8 H s - 22 -0.699657 4 H s 7 -0.652924 1 C px - 8 0.596619 1 C py 32 -0.562882 6 C py + 24 1.015164 5 H s 35 -0.934503 7 H s + 52 -0.900303 12 H s 46 0.847872 10 C px + 50 0.797794 11 H s 37 0.747068 8 H s + 22 -0.699641 4 H s 7 -0.652947 1 C px + 8 0.596576 1 C py 32 -0.562911 6 C py - Vector 26 Occ=0.000000D+00 E= 2.639081D-01 + Vector 26 Occ=0.000000D+00 E= 2.639087D-01 MO Center= -3.5D-01, -1.8D-01, 7.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.949081 2 C s 6 -1.134151 1 C s - 7 -0.999295 1 C px 45 -0.995679 10 C s - 47 0.943353 10 C py 30 -0.769435 6 C s - 8 -0.740868 1 C py 16 -0.720058 2 C px - 35 0.527009 7 H s 31 0.497206 6 C px + 15 2.949096 2 C s 6 -1.134126 1 C s + 7 -0.999267 1 C px 45 -0.995690 10 C s + 47 0.943355 10 C py 30 -0.769504 6 C s + 8 -0.740885 1 C py 16 -0.720036 2 C px + 35 0.527054 7 H s 31 0.497196 6 C px - Vector 27 Occ=0.000000D+00 E= 3.542134D-01 + Vector 27 Occ=0.000000D+00 E= 3.542172D-01 MO Center= 3.2D-01, 1.2D-01, -3.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.922006 2 C py 45 -1.689113 10 C s - 47 1.531787 10 C py 16 1.496451 2 C px - 32 -1.290524 6 C py 7 1.201988 1 C px - 6 1.112480 1 C s 37 1.074004 8 H s - 35 -1.042349 7 H s 15 0.951031 2 C s + 17 1.922039 2 C py 45 -1.689066 10 C s + 47 1.531803 10 C py 16 1.496448 2 C px + 32 -1.290522 6 C py 7 1.202038 1 C px + 6 1.112516 1 C s 37 1.074018 8 H s + 35 -1.042379 7 H s 15 0.950913 2 C s - Vector 28 Occ=0.000000D+00 E= 4.382272D-01 + Vector 28 Occ=0.000000D+00 E= 4.382328D-01 MO Center= 1.0D+00, -5.3D-01, 3.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.867095 6 C s 16 -2.531182 2 C px - 31 -2.487984 6 C px 15 -2.169487 2 C s - 17 1.589503 2 C py 32 1.123621 6 C py - 18 -1.030873 2 C pz 33 -0.871011 6 C pz - 46 0.873069 10 C px 8 -0.859846 1 C py + 30 2.867038 6 C s 16 -2.531176 2 C px + 31 -2.487958 6 C px 15 -2.169452 2 C s + 17 1.589465 2 C py 32 1.123602 6 C py + 18 -1.030896 2 C pz 33 -0.871076 6 C pz + 46 0.873080 10 C px 8 -0.859860 1 C py - Vector 29 Occ=0.000000D+00 E= 6.450438D-01 + Vector 29 Occ=0.000000D+00 E= 6.450405D-01 MO Center= -5.2D-01, 1.0D-01, -1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.606467 1 C py 46 -0.568779 10 C px - 4 -0.465805 1 C py 42 0.452725 10 C px - 47 -0.391186 10 C py 9 -0.379999 1 C pz - 23 0.380087 5 H s 15 -0.354121 2 C s - 51 0.316919 12 H s 43 0.299398 10 C py + 8 0.606502 1 C py 46 -0.568816 10 C px + 4 -0.465814 1 C py 42 0.452730 10 C px + 47 -0.391172 10 C py 9 -0.380000 1 C pz + 23 0.380083 5 H s 15 -0.354110 2 C s + 51 0.316929 12 H s 43 0.299391 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.836139D-01 + MO Center= -2.9D-01, -4.6D-01, 6.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.930922 1 C px 3 -0.660139 1 C px + 16 0.576966 2 C px 32 -0.491268 6 C py + 46 -0.487073 10 C px 6 0.329534 1 C s + 47 0.320127 10 C py 31 -0.314097 6 C px + 34 -0.294370 7 H s 43 -0.286256 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.196154D-01 + MO Center= -1.6D-01, -5.2D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.652586 1 C pz 8 0.621598 1 C py + 7 0.447466 1 C px 33 0.440587 6 C pz + 14 -0.416654 2 C pz 29 -0.392653 6 C pz + 5 -0.378882 1 C pz 16 0.377673 2 C px + 19 0.377238 3 H s 28 -0.348444 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.261356D-01 + MO Center= 2.7D-01, 3.7D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.960549 10 C py 16 -0.746711 2 C px + 15 0.544579 2 C s 43 -0.542822 10 C py + 7 -0.482445 1 C px 30 0.481155 6 C s + 44 0.460811 10 C pz 29 -0.436461 6 C pz + 9 0.429106 1 C pz 17 0.420322 2 C py + + Vector 33 Occ=0.000000D+00 E= 7.784505D-01 + MO Center= 2.7D-01, 2.7D-01, -1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.843021 10 C pz 18 0.772061 2 C pz + 47 -0.774295 10 C py 33 -0.668559 6 C pz + 44 0.642568 10 C pz 29 0.531864 6 C pz + 8 0.486033 1 C py 30 -0.444019 6 C s + 17 -0.376370 2 C py 16 0.344809 2 C px + + Vector 34 Occ=0.000000D+00 E= 8.068517D-01 + MO Center= 1.2D-01, 1.6D-02, -5.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.026959 2 C px 9 0.982560 1 C pz + 30 0.923445 6 C s 18 -0.850386 2 C pz + 32 -0.564882 6 C py 45 -0.548090 10 C s + 17 0.537542 2 C py 28 0.515397 6 C py + 6 -0.460529 1 C s 46 0.438880 10 C px + + Vector 35 Occ=0.000000D+00 E= 8.225249D-01 + MO Center= 5.2D-01, 4.4D-01, -2.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.699324 10 C py 39 0.665355 9 H s + 33 -0.584456 6 C pz 48 0.547209 10 C pz + 17 0.539145 2 C py 13 -0.458248 2 C py + 29 0.431986 6 C pz 49 -0.421508 11 H s + 44 -0.391593 10 C pz 18 0.386931 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.617678D-01 + MO Center= 6.4D-01, -5.9D-01, 4.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.907827 2 C pz 17 0.850746 2 C py + 47 0.729364 10 C py 34 0.650576 7 H s + 31 -0.510362 6 C px 14 0.507277 2 C pz + 36 0.445623 8 H s 13 -0.436087 2 C py + 45 -0.418508 10 C s 7 0.414178 1 C px + + Vector 37 Occ=0.000000D+00 E= 8.678651D-01 + MO Center= 2.5D-01, -2.9D-01, 2.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.841378 2 C px 7 0.792328 1 C px + 12 -0.665213 2 C px 17 0.547991 2 C py + 18 -0.533919 2 C pz 36 -0.496976 8 H s + 48 -0.480228 10 C pz 31 0.446856 6 C px + 39 -0.410774 9 H s 8 0.398692 1 C py + + Vector 38 Occ=0.000000D+00 E= 9.140499D-01 + MO Center= -2.8D-01, -1.8D-01, -2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.519763 2 C py 8 -1.192930 1 C py + 48 -0.860554 10 C pz 7 0.698970 1 C px + 30 0.701780 6 C s 22 0.687278 4 H s + 39 -0.676737 9 H s 16 -0.672486 2 C px + 9 -0.633376 1 C pz 45 -0.616423 10 C s + + Vector 39 Occ=0.000000D+00 E= 9.822828D-01 + MO Center= 5.9D-01, 5.0D-01, -3.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.413728 10 C px 16 -1.141887 2 C px + 52 -1.065327 12 H s 37 -0.830993 8 H s + 6 -0.799347 1 C s 32 0.739684 6 C py + 42 -0.654344 10 C px 50 0.642883 11 H s + 39 0.639271 9 H s 31 0.614302 6 C px + + Vector 40 Occ=0.000000D+00 E= 1.000350D+00 + MO Center= -7.4D-01, -5.0D-01, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.063089 1 C pz 8 1.012791 1 C py + 24 0.912396 5 H s 20 -0.816455 3 H s + 30 -0.723413 6 C s 17 -0.652765 2 C py + 45 0.650644 10 C s 18 0.645381 2 C pz + 7 -0.637937 1 C px 5 0.561103 1 C pz + + Vector 41 Occ=0.000000D+00 E= 1.021389D+00 + MO Center= -2.2D-01, 6.5D-01, -2.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.048414 11 H s 46 0.943192 10 C px + 49 -0.772902 11 H s 16 -0.638892 2 C px + 18 -0.574199 2 C pz 39 -0.537865 9 H s + 32 0.524077 6 C py 17 -0.497911 2 C py + 6 -0.478675 1 C s 42 -0.476970 10 C px + + Vector 42 Occ=0.000000D+00 E= 1.063520D+00 + MO Center= 4.0D-01, -2.6D-01, 2.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.172088 8 H s 32 1.149919 6 C py + 35 1.079254 7 H s 22 0.853805 4 H s + 31 0.835625 6 C px 46 -0.823079 10 C px + 50 -0.725716 11 H s 52 0.681775 12 H s + 8 -0.665654 1 C py 28 -0.569219 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.077503D+00 + MO Center= -6.1D-01, -5.3D-01, -2.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.120920 3 H s 22 -0.802045 4 H s + 19 -0.727512 3 H s 37 -0.669484 8 H s + 35 0.645150 7 H s 39 -0.633649 9 H s + 21 0.584651 4 H s 32 0.525792 6 C py + 16 -0.501998 2 C px 9 0.498528 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.089792D+00 + MO Center= -8.0D-01, -6.3D-01, 2.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.896686 5 H s 46 0.762924 10 C px + 24 -0.732143 5 H s 21 -0.536626 4 H s + 31 -0.538741 6 C px 32 -0.525599 6 C py + 22 0.452788 4 H s 51 -0.366580 12 H s + 19 -0.350309 3 H s 49 0.342348 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.133918D+00 + MO Center= -9.4D-01, -1.9D-01, 1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.054926 5 H s 17 0.897672 2 C py + 47 0.757411 10 C py 46 0.726765 10 C px + 49 0.647568 11 H s 6 -0.636661 1 C s + 23 -0.624158 5 H s 50 -0.598896 11 H s + 30 0.584637 6 C s 9 -0.576622 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.139508D+00 + MO Center= 1.0D+00, 2.3D-01, 6.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.077291 10 C py 31 -1.062150 6 C px + 17 1.001511 2 C py 35 0.971810 7 H s + 52 -0.938369 12 H s 37 0.780798 8 H s + 16 -0.776064 2 C px 32 0.721550 6 C py + 51 0.709285 12 H s 33 -0.673816 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.206320D+00 + MO Center= 1.8D-01, 2.8D-01, -2.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.952688 2 C px 30 -1.843814 6 C s + 31 1.163800 6 C px 45 1.120725 10 C s + 17 -1.090956 2 C py 46 -0.907400 10 C px + 18 0.830203 2 C pz 15 0.804190 2 C s + 6 0.745170 1 C s 8 0.670169 1 C py + + Vector 48 Occ=0.000000D+00 E= 1.452726D+00 + MO Center= 4.5D-01, -4.3D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.616708 6 C s 16 -1.385662 2 C px + 26 -1.280583 6 C s 11 -0.878516 2 C s + 15 0.712810 2 C s 37 -0.705118 8 H s + 2 -0.640926 1 C s 35 -0.570840 7 H s + 7 -0.565576 1 C px 45 0.539756 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.492748D+00 + MO Center= 7.3D-01, -5.0D-01, 2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.396994 2 C py 45 -2.283520 10 C s + 32 -2.087059 6 C py 16 2.013532 2 C px + 6 1.600219 1 C s 18 -1.486041 2 C pz + 31 -1.443581 6 C px 33 1.052726 6 C pz + 35 -0.847002 7 H s 7 0.741869 1 C px + + Vector 50 Occ=0.000000D+00 E= 1.770210D+00 + MO Center= 2.0D-01, 3.4D-02, -2.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.642966 1 C s 45 2.479784 10 C s + 30 -2.368279 6 C s 16 1.361887 2 C px + 41 -1.296677 10 C s 2 -1.130600 1 C s + 26 1.005477 6 C s 32 -0.701661 6 C py + 52 -0.510248 12 H s 24 -0.495997 5 H s + + Vector 51 Occ=0.000000D+00 E= 1.836969D+00 + MO Center= 4.4D-01, 1.4D-01, 9.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.042802 2 C s 30 -3.358392 6 C s + 45 -3.024094 10 C s 11 -1.653262 2 C s + 16 1.522390 2 C px 41 1.006898 10 C s + 26 0.837760 6 C s 31 0.780670 6 C px + 32 -0.710640 6 C py 47 0.676535 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.046510D+00 + MO Center= -6.6D-01, -2.1D-01, -1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.676071 1 C s 45 -2.586600 10 C s + 15 -1.983113 2 C s 17 1.857369 2 C py + 2 -1.650377 1 C s 16 1.481275 2 C px + 41 1.118015 10 C s 7 0.906356 1 C px + 11 0.789887 2 C s 47 0.748119 10 C py center of mass -------------- - x = 0.13800609 y = -0.19710536 z = 0.07401481 + x = 0.13800840 y = -0.19710156 z = 0.07401374 moments of inertia (a.u.) ------------------ - 199.833432481125 -21.993722364504 -16.222752835845 - -21.993722364504 234.614063933199 63.626413796815 - -16.222752835845 63.626413796815 343.110763210092 + 199.834282593024 -21.993719679970 -16.223138856482 + -21.993719679970 234.613341632018 63.626233242146 + -16.223138856482 63.626233242146 343.110970242695 Multipole analysis of the density --------------------------------- @@ -23701,72 +36432,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.219395 -1.846392 -1.846392 3.473389 - 1 0 1 0 0.103902 3.139219 3.139219 -6.174536 - 1 0 0 1 -0.045493 -0.958061 -0.958061 1.870629 + 1 1 0 0 -0.219356 -1.846402 -1.846402 3.473448 + 1 0 1 0 0.103915 3.139177 3.139177 -6.174439 + 1 0 0 1 -0.045419 -0.958010 -0.958010 1.870602 - 2 2 0 0 -19.421802 -71.184996 -71.184996 122.948190 - 2 1 1 0 0.604781 -6.990211 -6.990211 14.585203 - 2 1 0 1 -0.200477 -4.918007 -4.918007 9.635537 - 2 0 2 0 -19.480711 -60.424432 -60.424432 101.368152 - 2 0 1 1 -0.070508 19.877781 19.877781 -39.826070 - 2 0 0 2 -20.812572 -27.076490 -27.076490 33.340408 + 2 2 0 0 -19.421773 -71.184765 -71.184765 122.947757 + 2 1 1 0 0.604738 -6.990249 -6.990249 14.585237 + 2 1 0 1 -0.200467 -4.918129 -4.918129 9.635790 + 2 0 2 0 -19.480558 -60.424528 -60.424528 101.368498 + 2 0 1 1 -0.070503 19.877693 19.877693 -39.825890 + 2 0 0 2 -20.812748 -27.076616 -27.076616 33.340484 - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.278784 -1.513179 0.321742 -0.002968 -0.002897 -0.005759 - 2 C 0.265548 -0.217034 0.171558 -0.009088 0.026395 -0.055224 - 3 H -2.899781 -2.127732 -1.533734 0.002106 0.001589 0.008893 - 4 H -3.714862 -0.242616 1.055465 0.004852 -0.005177 -0.002598 - 5 H -2.196135 -3.156998 1.539534 -0.001340 0.005929 -0.003688 - 6 C 2.394001 -1.321099 0.928229 -0.004510 -0.002449 -0.017194 - 7 H 2.385827 -2.970148 2.107380 -0.000750 0.014776 0.004825 - 8 H 4.186472 -0.337905 0.777327 -0.001451 -0.000278 -0.000249 - 9 H 0.323261 0.818954 -2.956119 0.019466 -0.075236 -0.009413 - 10 C 0.330872 2.240402 -1.041187 -0.014609 0.030658 0.062603 - 11 H -1.075031 3.583128 -0.335676 0.009150 0.005146 0.021574 - 12 H 2.193814 3.124240 -1.065601 -0.000858 0.001544 -0.003770 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -156.31540056783908 - neb: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -23781,9 +36458,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -23812,7 +36489,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -23824,335 +36501,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 154.8 - Time prior to 1st pass: 154.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.931D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3592903961 -2.77D+02 2.59D-04 1.74D-04 155.7 - d= 0,ls=0.0,diis 2 -156.3593200835 -2.97D-05 5.94D-05 3.96D-06 155.9 - d= 0,ls=0.0,diis 3 -156.3593198174 2.66D-07 3.92D-05 6.65D-06 156.2 - d= 0,ls=0.0,diis 4 -156.3593206479 -8.31D-07 1.05D-05 2.98D-07 156.5 - d= 0,ls=0.0,diis 5 -156.3593206868 -3.89D-08 2.66D-06 2.82D-08 156.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3593206904 -3.58D-09 4.71D-07 3.63D-10 157.1 - d= 0,ls=0.0,diis 7 -156.3593206905 -5.71D-11 1.99D-07 3.33D-11 157.4 - - - Total DFT energy = -156.359320690463 - One electron energy = -446.629157789238 - Coulomb energy = 194.592818415807 - Exchange-Corr. energy = -24.609744618610 - Nuclear repulsion energy = 120.286763301577 - - Numeric. integr. density = 32.000014427257 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009559D+01 - MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985258 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.107769D-01 - MO Center= 1.2D-01, -6.7D-02, 5.6D-03, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.334037 2 C s 45 0.258288 10 C s - 6 0.220018 1 C s 30 0.186938 6 C s - 11 0.171102 2 C s 10 -0.163286 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.936767D-01 - MO Center= -5.7D-01, -1.0D-01, -1.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.511023 1 C s 45 -0.413097 10 C s - 1 -0.166436 1 C s 2 0.156987 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.770913D-01 - MO Center= 5.1D-01, -1.9D-01, 1.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.418501 6 C s 45 -0.328785 10 C s - 6 -0.221288 1 C s 26 0.176527 6 C s - 25 -0.168012 6 C s 12 0.154692 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.184823D-01 - MO Center= 4.2D-01, -1.9D-01, 1.9D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468122 2 C s 30 -0.268464 6 C s - 45 -0.219245 10 C s 6 -0.182399 1 C s - 27 -0.175551 6 C px 43 -0.157213 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.532264D-01 - MO Center= 1.3D-01, 1.2D-01, -1.8D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.197520 10 C py 49 0.166952 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.467770D-01 - MO Center= 3.0D-01, -1.6D-01, 1.2D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.202429 2 C px 42 0.197772 10 C px - 4 -0.175000 1 C py 27 -0.174331 6 C px - - Vector 11 Occ=2.000000D+00 E=-4.383641D-01 - MO Center= -1.2D-01, -1.1D-02, -1.0D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.223353 10 C pz 28 0.165767 6 C py - 38 -0.155959 9 H s 48 0.156226 10 C pz - 13 0.154305 2 C py - - Vector 12 Occ=2.000000D+00 E=-3.929879D-01 - MO Center= -8.6D-01, -1.6D-01, -2.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.295157 1 C pz 9 0.234127 1 C pz - 19 -0.203578 3 H s 20 -0.185705 3 H s - 44 -0.155824 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.694915D-01 - MO Center= -3.8D-01, -5.1D-01, 2.4D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.235303 1 C py 23 -0.209329 5 H s - 24 -0.197897 5 H s 8 0.191801 1 C py - 27 -0.172872 6 C px 42 0.158822 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.520869D-01 - MO Center= 1.1D-01, 4.3D-01, -2.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.253649 2 C px 42 -0.250635 10 C px - 3 -0.219584 1 C px 46 -0.210563 10 C px - 52 -0.188865 12 H s 51 -0.180288 12 H s - 27 -0.177192 6 C px 7 -0.171182 1 C px - 16 0.158189 2 C px - - Vector 15 Occ=2.000000D+00 E=-3.334481D-01 - MO Center= 4.0D-01, -1.4D-01, 9.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.262799 2 C py 44 0.201375 10 C pz - 43 -0.199722 10 C py 17 0.186983 2 C py - 35 0.179612 7 H s 28 -0.162332 6 C py - 34 0.163087 7 H s 48 0.158532 10 C pz - - Vector 16 Occ=2.000000D+00 E=-2.368674D-01 - MO Center= 6.2D-01, -3.7D-01, 2.2D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.314874 6 C pz 18 0.293485 2 C pz - 14 0.284841 2 C pz 29 0.286227 6 C pz - 32 0.206705 6 C py 28 0.195927 6 C py - 39 0.150767 9 H s - - Vector 17 Occ=0.000000D+00 E= 4.032450D-02 - MO Center= 5.2D-01, -3.8D-01, 2.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.575591 2 C pz 33 -0.531511 6 C pz - 32 -0.347936 6 C py 14 0.337227 2 C pz - 20 0.322676 3 H s 29 -0.280576 6 C pz - 17 0.271445 2 C py 39 0.260185 9 H s - 50 -0.238049 11 H s 22 -0.227860 4 H s - - Vector 18 Occ=0.000000D+00 E= 1.142600D-01 - MO Center= -2.9D-01, 2.7D-01, -4.6D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.303915 10 C s 6 1.102143 1 C s - 39 -0.894720 9 H s 50 -0.664970 11 H s - 20 -0.639921 3 H s 22 -0.618000 4 H s - 30 0.549310 6 C s 52 -0.518978 12 H s - 24 -0.490719 5 H s 37 -0.426037 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.481033D-01 - MO Center= 2.5D-01, 1.1D-01, -1.4D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.930455 12 H s 24 0.921563 5 H s - 46 -0.757647 10 C px 39 -0.749400 9 H s - 37 0.576585 8 H s 30 -0.463464 6 C s - 50 -0.460299 11 H s 6 -0.450069 1 C s - 31 -0.446341 6 C px 35 0.434952 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.696496D-01 - MO Center= 4.6D-01, -5.6D-01, 5.0D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.021947 7 H s 37 -0.894680 8 H s - 24 0.737122 5 H s 8 0.693363 1 C py - 32 0.659992 6 C py 22 -0.524162 4 H s - 52 -0.497562 12 H s 31 0.392410 6 C px - 6 0.380964 1 C s 33 -0.372806 6 C pz - - Vector 21 Occ=0.000000D+00 E= 1.807122D-01 - MO Center= -8.3D-01, 8.8D-02, -2.8D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.686972 1 C s 22 -1.223469 4 H s - 45 -1.207822 10 C s 39 0.857621 9 H s - 20 -0.777276 3 H s 52 0.773118 12 H s - 7 -0.522136 1 C px 48 0.432530 10 C pz - 24 -0.409588 5 H s 46 -0.286499 10 C px - - Vector 22 Occ=0.000000D+00 E= 1.891535D-01 - MO Center= -4.6D-01, 4.1D-01, -2.9D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.303262 11 H s 6 0.826785 1 C s - 20 -0.798857 3 H s 47 -0.735428 10 C py - 48 -0.717269 10 C pz 39 -0.696782 9 H s - 30 -0.599402 6 C s 24 -0.592235 5 H s - 8 -0.492521 1 C py 45 -0.426148 10 C s - - Vector 23 Occ=0.000000D+00 E= 1.985291D-01 - MO Center= 1.1D+00, -1.8D-01, 4.7D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.777733 6 C s 45 -1.119046 10 C s - 37 -1.094462 8 H s 35 -1.031693 7 H s - 52 0.783959 12 H s 50 0.578897 11 H s - 6 -0.575488 1 C s 24 0.446854 5 H s - 16 -0.357926 2 C px 17 0.342334 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.087938D-01 - MO Center= -1.2D+00, -3.0D-01, -3.7D-01, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.384149 3 H s 9 1.147244 1 C pz - 22 -0.953465 4 H s 50 0.691799 11 H s - 39 -0.662186 9 H s 48 -0.549083 10 C pz - 15 0.424915 2 C s 24 -0.423248 5 H s - 45 -0.403727 10 C s 5 0.297097 1 C pz - - Vector 25 Occ=0.000000D+00 E= 2.363171D-01 - MO Center= 1.7D-01, -2.5D-01, 3.1D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.094560 5 H s 52 -0.964956 12 H s - 35 -0.844033 7 H s 46 0.835685 10 C px - 37 0.706720 8 H s 50 0.697950 11 H s - 8 0.640195 1 C py 22 -0.631218 4 H s - 7 -0.577051 1 C px 45 0.551857 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.585936D-01 - MO Center= -2.8D-01, -6.0D-02, -5.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.928426 2 C s 45 -1.112147 10 C s - 6 -1.063536 1 C s 47 1.000349 10 C py - 7 -0.962823 1 C px 30 -0.764565 6 C s - 8 -0.657483 1 C py 16 -0.629447 2 C px - 31 0.394040 6 C px 48 -0.362197 10 C pz - - Vector 27 Occ=0.000000D+00 E= 3.476301D-01 - MO Center= 2.9D-01, -4.5D-02, 4.2D-02, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.861996 2 C py 45 -1.434094 10 C s - 16 1.395307 2 C px 47 1.292074 10 C py - 7 1.258363 1 C px 32 -1.228113 6 C py - 6 1.144384 1 C s 37 1.112556 8 H s - 35 -1.099875 7 H s 18 -0.756319 2 C pz - - Vector 28 Occ=0.000000D+00 E= 4.398451D-01 - MO Center= 1.0D+00, -5.6D-01, 4.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.892031 6 C s 16 -2.547147 2 C px - 31 -2.451778 6 C px 15 -2.296884 2 C s - 17 1.387039 2 C py 18 -1.194918 2 C pz - 32 1.132668 6 C py 33 -1.072547 6 C pz - 8 -0.849470 1 C py 46 0.842987 10 C px - - Vector 29 Occ=0.000000D+00 E= 6.468504D-01 - MO Center= -4.7D-01, 1.2D-01, -2.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.610414 1 C py 46 -0.610983 10 C px - 42 0.473748 10 C px 4 -0.466363 1 C py - 9 -0.378771 1 C pz 47 -0.376054 10 C py - 15 -0.366687 2 C s 23 0.367325 5 H s - 51 0.348119 12 H s 5 0.274345 1 C pz - - - center of mass - -------------- - x = 0.15625303 y = -0.22922280 z = 0.08391968 - - moments of inertia (a.u.) - ------------------ - 208.229012755131 -23.864002790027 -21.305469835072 - -23.864002790027 243.104889667336 72.062684062689 - -21.305469835072 72.062684062689 339.891152422270 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.171921 -2.055314 -2.055314 3.938706 - 1 0 1 0 0.071824 3.532696 3.532696 -6.993568 - 1 0 0 1 -0.066519 -1.094867 -1.094867 2.123215 - - 2 2 0 0 -19.236245 -70.664215 -70.664215 122.092185 - 2 1 1 0 0.474175 -7.444238 -7.444238 15.362652 - 2 1 0 1 0.003196 -6.472886 -6.472886 12.948969 - 2 0 2 0 -19.496719 -60.427751 -60.427751 101.358783 - 2 0 1 1 -0.403463 22.585720 22.585720 -45.574903 - 2 0 0 2 -20.476293 -29.993453 -29.993453 39.510612 - - - Parallel integral file used 22 records with 0 large values + Schwarz screening/accCoul: 1.00D-08 @@ -24173,48 +36526,844 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.252406 -1.560677 0.334192 -0.002155 -0.001933 -0.002960 - 2 C 0.301418 -0.276532 0.176307 -0.004490 0.010844 -0.028556 - 3 H -2.921983 -2.087460 -1.542838 0.001318 0.000733 0.005227 - 4 H -3.659687 -0.293816 1.152376 0.002706 -0.002943 -0.001620 - 5 H -2.162901 -3.260294 1.487669 -0.000788 0.003490 -0.001879 - 6 C 2.396681 -1.310807 1.098501 -0.003347 -0.001166 -0.009585 - 7 H 2.361125 -3.012443 2.219398 -0.000757 0.008058 0.002438 - 8 H 4.204456 -0.354149 0.955689 -0.000855 -0.000190 -0.000143 - 9 H 0.046561 1.298145 -3.113306 0.009989 -0.037399 -0.003840 - 10 C 0.359007 2.173300 -1.178141 -0.006248 0.017084 0.030545 - 11 H -0.996074 3.537607 -0.411250 0.005500 0.002893 0.012893 - 12 H 2.239004 3.027139 -1.209680 -0.000873 0.000531 -0.002521 + 1 C -2.278775 -1.513175 0.321746 -0.002967 -0.002891 -0.005747 + 2 C 0.265549 -0.217045 0.171519 -0.009099 0.026394 -0.055233 + 3 H -2.899792 -2.127731 -1.533746 0.002106 0.001587 0.008887 + 4 H -3.714846 -0.242624 1.055472 0.004855 -0.005181 -0.002600 + 5 H -2.196129 -3.157000 1.539522 -0.001341 0.005929 -0.003688 + 6 C 2.394002 -1.321094 0.928242 -0.004504 -0.002451 -0.017190 + 7 H 2.385818 -2.970137 2.107387 -0.000750 0.014777 0.004825 + 8 H 4.186468 -0.337904 0.777346 -0.001451 -0.000279 -0.000249 + 9 H 0.323244 0.818938 -2.956138 0.019466 -0.075236 -0.009412 + 10 C 0.330873 2.240423 -1.041171 -0.014604 0.030665 0.062604 + 11 H -1.075019 3.583133 -0.335641 0.009153 0.005144 0.021573 + 12 H 2.193809 3.124228 -1.065620 -0.000863 0.001541 -0.003770 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.31539497958642 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 27.3 + Time prior to 1st pass: 27.3 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3592889544 -2.77D+02 2.59D-04 1.73D-04 27.4 + d= 0,ls=0.0,diis 2 -156.3593185812 -2.96D-05 6.14D-05 4.16D-06 27.4 + d= 0,ls=0.0,diis 3 -156.3593182322 3.49D-07 4.11D-05 7.47D-06 27.4 + d= 0,ls=0.0,diis 4 -156.3593191737 -9.42D-07 1.03D-05 2.81D-07 27.5 + d= 0,ls=0.0,diis 5 -156.3593192105 -3.68D-08 2.60D-06 2.67D-08 27.5 + + + Total DFT energy = -156.359319210517 + One electron energy = -446.629352890895 + Coulomb energy = 194.593147963211 + Exchange-Corr. energy = -24.609769337950 + Nuclear repulsion energy = 120.286655055117 + + Numeric. integr. density = 32.000014425293 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012593D+01 + MO Center= 1.6D-01, -1.5D-01, 9.3D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985216 2 C s 11 0.110336 2 C s + 15 -0.096680 2 C s 30 0.033601 6 C s + 40 -0.029614 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011463D+01 + MO Center= 1.8D-01, 1.1D+00, -6.2D-01, r^2= 8.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981696 10 C s 41 0.112409 10 C s + 45 -0.095651 10 C s 1 -0.092262 1 C s + 10 0.027005 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011170D+01 + MO Center= -1.2D+00, -8.1D-01, 1.7D-01, r^2= 8.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981674 1 C s 2 0.111931 1 C s + 6 -0.094074 1 C s 40 0.090790 10 C s + 10 0.026999 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009558D+01 + MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985258 6 C s 26 0.106620 6 C s + 30 -0.081607 6 C s + + Vector 5 Occ=2.000000D+00 E=-8.107753D-01 + MO Center= 1.2D-01, -6.7D-02, 5.6D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.334034 2 C s 45 0.258289 10 C s + 6 0.220024 1 C s 30 0.186937 6 C s + 11 0.171101 2 C s 10 -0.163285 2 C s + 26 0.108161 6 C s 40 -0.107540 10 C s + 41 0.105928 10 C s 25 -0.097757 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.936769D-01 + MO Center= -5.7D-01, -1.0D-01, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511025 1 C s 45 -0.413094 10 C s + 1 -0.166437 1 C s 2 0.156988 1 C s + 40 0.134144 10 C s 41 -0.125968 10 C s + 13 -0.110825 2 C py 23 0.101426 5 H s + 19 0.095276 3 H s 21 0.093982 4 H s + + Vector 7 Occ=2.000000D+00 E=-6.770904D-01 + MO Center= 5.1D-01, -1.9D-01, 1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.418503 6 C s 45 -0.328786 10 C s + 6 -0.221278 1 C s 26 0.176528 6 C s + 25 -0.168013 6 C s 12 0.154688 2 C px + 40 0.107099 10 C s 41 -0.102924 10 C s + 34 0.100107 7 H s 13 -0.099555 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.184822D-01 + MO Center= 4.2D-01, -1.9D-01, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468123 2 C s 30 -0.268456 6 C s + 45 -0.219247 10 C s 6 -0.182402 1 C s + 27 -0.175549 6 C px 43 -0.157213 10 C py + 3 0.147398 1 C px 11 0.135075 2 C s + 10 -0.132239 2 C s 36 -0.125148 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.532261D-01 + MO Center= 1.3D-01, 1.2D-01, -1.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.197525 10 C py 49 0.166950 11 H s + 28 -0.142186 6 C py 14 0.134157 2 C pz + 3 0.130463 1 C px 50 0.130273 11 H s + 27 -0.129457 6 C px 47 0.130076 10 C py + 5 0.127554 1 C pz 19 -0.117515 3 H s + + Vector 10 Occ=2.000000D+00 E=-4.467772D-01 + MO Center= 3.0D-01, -1.6D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.202432 2 C px 42 0.197780 10 C px + 4 -0.175000 1 C py 27 -0.174322 6 C px + 30 -0.149681 6 C s 51 0.148733 12 H s + 46 0.143521 10 C px 16 0.142581 2 C px + 23 0.136324 5 H s 28 0.123571 6 C py + + Vector 11 Occ=2.000000D+00 E=-4.383642D-01 + MO Center= -1.2D-01, -1.1D-02, -1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.223349 10 C pz 28 0.165766 6 C py + 38 -0.155958 9 H s 48 0.156225 10 C pz + 13 0.154300 2 C py 21 0.148139 4 H s + 4 0.145912 1 C py 39 -0.142088 9 H s + 22 0.128739 4 H s 3 -0.126944 1 C px + + Vector 12 Occ=2.000000D+00 E=-3.929877D-01 + MO Center= -8.6D-01, -1.6D-01, -2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295154 1 C pz 9 0.234126 1 C pz + 19 -0.203575 3 H s 20 -0.185703 3 H s + 44 -0.155823 10 C pz 21 0.145071 4 H s + 43 -0.143718 10 C py 49 -0.138941 11 H s + 22 0.128817 4 H s 48 -0.129086 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.694927D-01 + MO Center= -3.8D-01, -5.1D-01, 2.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.235300 1 C py 23 -0.209328 5 H s + 24 -0.197896 5 H s 8 0.191797 1 C py + 27 -0.172866 6 C px 42 0.158837 10 C px + 3 -0.138320 1 C px 5 -0.138756 1 C pz + 21 0.134889 4 H s 22 0.130943 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.520867D-01 + MO Center= 1.1D-01, 4.3D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.253662 2 C px 42 -0.250623 10 C px + 3 -0.219600 1 C px 46 -0.210554 10 C px + 52 -0.188858 12 H s 51 -0.180282 12 H s + 27 -0.177209 6 C px 7 -0.171194 1 C px + 16 0.158199 2 C px 39 0.130510 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.334479D-01 + MO Center= 4.0D-01, -1.4D-01, 9.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.262806 2 C py 44 0.201387 10 C pz + 43 -0.199725 10 C py 17 0.186989 2 C py + 35 0.179610 7 H s 28 -0.162331 6 C py + 34 0.163086 7 H s 48 0.158542 10 C pz + 3 -0.144409 1 C px 47 -0.144998 10 C py + + Vector 16 Occ=2.000000D+00 E=-2.368649D-01 + MO Center= 6.2D-01, -3.7D-01, 2.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.314873 6 C pz 18 0.293487 2 C pz + 14 0.284841 2 C pz 29 0.286224 6 C pz + 32 0.206708 6 C py 28 0.195929 6 C py + 39 0.150770 9 H s 20 0.125775 3 H s + 17 0.114227 2 C py 22 -0.113881 4 H s + + Vector 17 Occ=0.000000D+00 E= 4.032432D-02 + MO Center= 5.2D-01, -3.8D-01, 2.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.575593 2 C pz 33 -0.531511 6 C pz + 32 -0.347932 6 C py 14 0.337227 2 C pz + 20 0.322672 3 H s 29 -0.280578 6 C pz + 17 0.271440 2 C py 39 0.260176 9 H s + 50 -0.238054 11 H s 22 -0.227873 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.142586D-01 + MO Center= -2.9D-01, 2.7D-01, -4.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.303925 10 C s 6 1.102091 1 C s + 39 -0.894818 9 H s 50 -0.664962 11 H s + 20 -0.639933 3 H s 22 -0.617986 4 H s + 30 0.549261 6 C s 52 -0.518909 12 H s + 24 -0.490655 5 H s 37 -0.425965 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.481032D-01 + MO Center= 2.5D-01, 1.1D-01, -1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.930454 12 H s 24 0.921662 5 H s + 46 -0.757599 10 C px 39 -0.749386 9 H s + 37 0.576586 8 H s 30 -0.463528 6 C s + 50 -0.460165 11 H s 6 -0.450253 1 C s + 31 -0.446341 6 C px 35 0.435039 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.696528D-01 + MO Center= 4.6D-01, -5.6D-01, 5.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.021909 7 H s 37 -0.894692 8 H s + 24 0.737089 5 H s 8 0.693386 1 C py + 32 0.659977 6 C py 22 -0.524271 4 H s + 52 -0.497594 12 H s 31 0.392416 6 C px + 6 0.381094 1 C s 33 -0.372778 6 C pz + + Vector 21 Occ=0.000000D+00 E= 1.807100D-01 + MO Center= -8.3D-01, 8.8D-02, -2.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.686881 1 C s 22 -1.223448 4 H s + 45 -1.207663 10 C s 39 0.857617 9 H s + 20 -0.777296 3 H s 52 0.773155 12 H s + 7 -0.522182 1 C px 48 0.432601 10 C pz + 24 -0.409526 5 H s 46 -0.286594 10 C px + + Vector 22 Occ=0.000000D+00 E= 1.891528D-01 + MO Center= -4.6D-01, 4.1D-01, -2.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.303370 11 H s 6 0.826842 1 C s + 20 -0.798930 3 H s 47 -0.735456 10 C py + 48 -0.717236 10 C pz 39 -0.696647 9 H s + 30 -0.599167 6 C s 24 -0.592194 5 H s + 8 -0.492502 1 C py 45 -0.426423 10 C s + + Vector 23 Occ=0.000000D+00 E= 1.985332D-01 + MO Center= 1.1D+00, -1.8D-01, 4.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.777840 6 C s 45 -1.119058 10 C s + 37 -1.094520 8 H s 35 -1.031775 7 H s + 52 0.783947 12 H s 50 0.578736 11 H s + 6 -0.575555 1 C s 24 0.446939 5 H s + 16 -0.357946 2 C px 17 0.342306 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.087920D-01 + MO Center= -1.2D+00, -3.0D-01, -3.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.384076 3 H s 9 1.147230 1 C pz + 22 -0.953500 4 H s 50 0.691837 11 H s + 39 -0.662137 9 H s 48 -0.549076 10 C pz + 15 0.424900 2 C s 24 -0.423294 5 H s + 45 -0.403847 10 C s 5 0.297098 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.363199D-01 + MO Center= 1.7D-01, -2.5D-01, 3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.094534 5 H s 52 -0.964986 12 H s + 35 -0.844050 7 H s 46 0.835691 10 C px + 37 0.706782 8 H s 50 0.697933 11 H s + 8 0.640175 1 C py 22 -0.631199 4 H s + 7 -0.577056 1 C px 45 0.551929 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.585931D-01 + MO Center= -2.8D-01, -6.0D-02, -5.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.928416 2 C s 45 -1.112119 10 C s + 6 -1.063509 1 C s 47 1.000333 10 C py + 7 -0.962810 1 C px 30 -0.764633 6 C s + 8 -0.657485 1 C py 16 -0.629426 2 C px + 31 0.394034 6 C px 48 -0.362212 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.476308D-01 + MO Center= 2.9D-01, -4.5D-02, 4.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.861979 2 C py 45 -1.434047 10 C s + 16 1.395302 2 C px 47 1.292069 10 C py + 7 1.258375 1 C px 32 -1.228122 6 C py + 6 1.144387 1 C s 37 1.112592 8 H s + 35 -1.099907 7 H s 18 -0.756295 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.398446D-01 + MO Center= 1.0D+00, -5.6D-01, 4.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.891929 6 C s 16 -2.547104 2 C px + 31 -2.451729 6 C px 15 -2.296795 2 C s + 17 1.387001 2 C py 18 -1.194926 2 C pz + 32 1.132627 6 C py 33 -1.072568 6 C pz + 8 -0.849467 1 C py 46 0.842986 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.468483D-01 + MO Center= -4.7D-01, 1.2D-01, -2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.610426 1 C py 46 -0.611001 10 C px + 42 0.473748 10 C px 4 -0.466364 1 C py + 9 -0.378776 1 C pz 47 -0.376061 10 C py + 15 -0.366665 2 C s 23 0.367322 5 H s + 51 0.348124 12 H s 5 0.274346 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.888451D-01 + MO Center= -2.0D-01, -3.6D-01, 7.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.950623 1 C px 3 -0.640726 1 C px + 32 -0.542770 6 C py 16 0.513872 2 C px + 46 -0.439043 10 C px 47 0.391755 10 C py + 31 -0.376173 6 C px 43 -0.328627 10 C py + 34 -0.307670 7 H s 36 0.302873 8 H s + + Vector 31 Occ=0.000000D+00 E= 7.108420D-01 + MO Center= 3.2D-01, -3.2D-01, 2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.675342 10 C py 9 0.655978 1 C pz + 29 -0.624235 6 C pz 33 0.567840 6 C pz + 14 -0.401325 2 C pz 5 -0.335373 1 C pz + 43 -0.317046 10 C py 16 -0.302177 2 C px + 17 0.298463 2 C py 19 0.273555 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.193035D-01 + MO Center= 1.4D-03, 1.1D-01, -3.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.814120 2 C px 47 -0.764945 10 C py + 7 0.652775 1 C px 8 0.640636 1 C py + 15 -0.591727 2 C s 43 0.523286 10 C py + 48 0.488774 10 C pz 30 -0.471047 6 C s + 3 -0.459091 1 C px 44 -0.428764 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.706948D-01 + MO Center= -1.2D-01, 2.0D-01, -7.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.941771 10 C pz 47 0.691696 10 C py + 9 -0.651153 1 C pz 44 -0.631237 10 C pz + 8 -0.510339 1 C py 18 -0.442048 2 C pz + 5 0.397131 1 C pz 33 0.375619 6 C pz + 19 -0.316812 3 H s 21 0.315342 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.244437D-01 + MO Center= 4.7D-01, -1.5D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.794344 6 C s 16 0.773534 2 C px + 17 -0.734604 2 C py 32 0.574157 6 C py + 48 -0.547279 10 C pz 28 -0.524191 6 C py + 33 0.502550 6 C pz 9 -0.485917 1 C pz + 29 -0.445708 6 C pz 47 -0.442528 10 C py + + Vector 35 Occ=0.000000D+00 E= 8.380242D-01 + MO Center= 3.8D-01, 2.8D-01, -2.0D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.971155 2 C px 30 -0.684374 6 C s + 13 -0.629995 2 C py 9 -0.602585 1 C pz + 17 0.556836 2 C py 47 0.536174 10 C py + 33 -0.505534 6 C pz 6 0.467949 1 C s + 8 0.446190 1 C py 18 0.446673 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.571458D-01 + MO Center= 9.5D-01, -4.3D-01, 4.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.687546 2 C px 36 0.648030 8 H s + 12 0.629057 2 C px 31 -0.571560 6 C px + 7 -0.556344 1 C px 34 0.448961 7 H s + 33 -0.435891 6 C pz 27 0.381461 6 C px + 48 0.292992 10 C pz 29 0.279225 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.718428D-01 + MO Center= -6.8D-02, -5.6D-01, 3.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.495005 2 C pz 9 -0.830242 1 C pz + 17 -0.727279 2 C py 14 -0.698158 2 C pz + 47 -0.661061 10 C py 45 0.648368 10 C s + 30 -0.622299 6 C s 7 -0.554128 1 C px + 16 0.515468 2 C px 46 -0.497191 10 C px + + Vector 38 Occ=0.000000D+00 E= 9.279890D-01 + MO Center= -1.9D-01, -1.1D-01, -1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.198766 2 C py 8 1.101777 1 C py + 48 1.059524 10 C pz 16 0.815986 2 C px + 9 0.688439 1 C pz 7 -0.680858 1 C px + 30 -0.672592 6 C s 47 0.672536 10 C py + 22 -0.661257 4 H s 50 -0.605629 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.859309D-01 + MO Center= -5.4D-01, 1.9D-01, -4.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.104667 2 C px 30 -0.900906 6 C s + 46 -0.755821 10 C px 50 -0.715955 11 H s + 8 0.678805 1 C py 38 0.590251 9 H s + 18 0.504914 2 C pz 52 0.494802 12 H s + 22 -0.472566 4 H s 32 -0.471039 6 C py + + Vector 40 Occ=0.000000D+00 E= 9.918559D-01 + MO Center= 1.9D-01, 5.7D-02, -7.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.387897 10 C px 17 -1.035478 2 C py + 52 -0.898951 12 H s 9 -0.856858 1 C pz + 37 -0.759650 8 H s 8 0.743407 1 C py + 16 -0.729670 2 C px 45 0.732152 10 C s + 6 -0.715489 1 C s 18 0.696540 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.037828D+00 + MO Center= -5.0D-01, 2.7D-01, -4.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.768120 9 H s 18 0.661746 2 C pz + 20 0.657014 3 H s 50 -0.619088 11 H s + 38 -0.567555 9 H s 49 0.541278 11 H s + 21 0.480563 4 H s 19 -0.472281 3 H s + 31 0.461783 6 C px 5 -0.449315 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.058361D+00 + MO Center= 9.0D-01, -4.2D-01, 4.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.397036 6 C py 37 -1.304976 8 H s + 35 1.266166 7 H s 31 0.962966 6 C px + 46 -0.796835 10 C px 28 -0.678095 6 C py + 52 0.619605 12 H s 22 0.598447 4 H s + 33 -0.587031 6 C pz 8 -0.557662 1 C py + + Vector 43 Occ=0.000000D+00 E= 1.079961D+00 + MO Center= -7.9D-01, -1.2D-01, -6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.089051 3 H s 39 -0.955225 9 H s + 22 -0.811074 4 H s 19 -0.733990 3 H s + 16 -0.624425 2 C px 38 0.590200 9 H s + 50 0.509638 11 H s 48 -0.468960 10 C pz + 21 0.457813 4 H s 8 0.448136 1 C py + + Vector 44 Occ=0.000000D+00 E= 1.085662D+00 + MO Center= -6.5D-01, -2.0D-01, 2.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.792296 5 H s 22 0.621242 4 H s + 24 -0.616906 5 H s 21 -0.570419 4 H s + 32 -0.548555 6 C py 46 0.542989 10 C px + 49 0.534049 11 H s 51 -0.480266 12 H s + 31 -0.476190 6 C px 9 -0.442829 1 C pz + + Vector 45 Occ=0.000000D+00 E= 1.121198D+00 + MO Center= -1.4D-01, -4.5D-01, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.104623 5 H s 23 -0.761328 5 H s + 35 -0.660059 7 H s 51 -0.629954 12 H s + 52 0.520753 12 H s 30 0.512778 6 C s + 6 -0.499419 1 C s 31 0.489583 6 C px + 37 -0.461597 8 H s 9 -0.426608 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.138868D+00 + MO Center= 2.9D-01, 5.5D-01, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.152358 10 C py 52 -1.062040 12 H s + 17 1.015733 2 C py 16 -0.898837 2 C px + 31 -0.728221 6 C px 50 -0.675020 11 H s + 18 -0.604477 2 C pz 37 0.599058 8 H s + 30 0.563365 6 C s 32 0.540478 6 C py + + Vector 47 Occ=0.000000D+00 E= 1.176262D+00 + MO Center= -6.1D-02, -1.6D-01, -2.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.567304 2 C px 30 -1.575986 6 C s + 17 -1.271700 2 C py 31 1.277616 6 C px + 45 1.042243 10 C s 18 1.000897 2 C pz + 8 0.858306 1 C py 12 -0.612016 2 C px + 35 -0.590171 7 H s 15 0.577276 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431694D+00 + MO Center= 5.1D-01, -3.5D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.390036 6 C s 26 -1.277792 6 C s + 11 -0.931662 2 C s 15 0.902285 2 C s + 16 -0.795261 2 C px 35 -0.656033 7 H s + 37 -0.609694 8 H s 2 -0.554012 1 C s + 6 0.544997 1 C s 41 -0.493279 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509475D+00 + MO Center= 6.6D-01, -4.6D-01, 3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.198602 2 C py 16 2.322819 2 C px + 32 -2.200389 6 C py 45 -1.729898 10 C s + 31 -1.457379 6 C px 6 1.411256 1 C s + 18 -1.371714 2 C pz 33 1.026455 6 C pz + 7 0.867015 1 C px 35 -0.758212 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.758319D+00 + MO Center= 3.8D-01, -2.5D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.499708 6 C s 6 -2.183593 1 C s + 45 -1.844190 10 C s 16 -1.659332 2 C px + 15 -1.493768 2 C s 26 -1.268138 6 C s + 2 1.023532 1 C s 41 0.980822 10 C s + 31 -0.831762 6 C px 11 0.653511 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.890270D+00 + MO Center= 1.9D-01, 3.6D-02, 5.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.187974 2 C s 45 -2.947553 10 C s + 30 -2.560093 6 C s 6 -2.055127 1 C s + 11 -1.656956 2 C s 41 1.043208 10 C s + 2 0.728787 1 C s 31 0.669914 6 C px + 47 0.627704 10 C py 16 0.612997 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.053600D+00 + MO Center= -5.6D-01, 5.2D-02, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.430326 1 C s 45 -3.862986 10 C s + 17 2.274921 2 C py 16 1.814933 2 C px + 2 -1.563881 1 C s 41 1.432465 10 C s + 47 0.921281 10 C py 7 0.849819 1 C px + 18 -0.825233 2 C pz 32 -0.749522 6 C py + + + center of mass + -------------- + x = 0.15625900 y = -0.22922206 z = 0.08391956 + + moments of inertia (a.u.) + ------------------ + 208.229923565514 -23.863889905988 -21.306010787585 + -23.863889905988 243.105308317010 72.062818264514 + -21.306010787585 72.062818264514 339.891830959247 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.171906 -2.055382 -2.055382 3.938859 + 1 0 1 0 0.071833 3.532691 3.532691 -6.993549 + 1 0 0 1 -0.066489 -1.094850 -1.094850 2.123212 + + 2 2 0 0 -19.236230 -70.664206 -70.664206 122.092183 + 2 1 1 0 0.474177 -7.444189 -7.444189 15.362555 + 2 1 0 1 0.003169 -6.473051 -6.473051 12.949271 + 2 0 2 0 -19.496665 -60.427838 -60.427838 101.359011 + 2 0 1 1 -0.403430 22.585729 22.585729 -45.574889 + 2 0 0 2 -20.476383 -29.993598 -29.993598 39.510812 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252399 -1.560678 0.334194 -0.002153 -0.001933 -0.002954 + 2 C 0.301426 -0.276542 0.176285 -0.004497 0.010843 -0.028563 + 3 H -2.921989 -2.087459 -1.542847 0.001317 0.000732 0.005223 + 4 H -3.659681 -0.293816 1.152382 0.002705 -0.002943 -0.001620 + 5 H -2.162897 -3.260294 1.487662 -0.000788 0.003492 -0.001880 + 6 C 2.396694 -1.310805 1.098518 -0.003333 -0.001170 -0.009576 + 7 H 2.361117 -3.012432 2.219395 -0.000758 0.008063 0.002434 + 8 H 4.204443 -0.354152 0.955699 -0.000862 -0.000193 -0.000143 + 9 H 0.046551 1.298133 -3.113314 0.009989 -0.037402 -0.003842 + 10 C 0.359011 2.173313 -1.178137 -0.006241 0.017091 0.030546 + 11 H -0.996072 3.537613 -0.411226 0.005499 0.002895 0.012894 + 12 H 2.238998 3.027131 -1.209690 -0.000877 0.000528 -0.002521 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.35932069046305 - neb: sum0,sum0_old= 6.4262522504241873E-002 7.8696698121617489E-002 1 T 0.10000000000000002 + neb: final energy -156.35931921051650 + neb: sum0a,sum0b,sum0,sum0_old= 7.8675056809011309E-002 6.4261940671725762E-002 6.4261940671725762E-002 7.8675056809011309E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 222 5.2707880726398683E-002 neb: Path Energy # 2 - ---------------------------- - neb: 1 -156.37324321739513 - neb: 2 -156.35937317091026 - neb: 3 -156.31562253185683 - neb: 4 -156.24871023784297 - neb: 5 -156.18873174543694 - neb: 6 -156.18847209171673 - neb: 7 -156.24835229477219 - neb: 8 -156.31540056783908 - neb: 9 -156.35932069046305 - neb: 10 -156.37324274682101 + neb: ---------------------------- + neb: 1 -156.37324303279348 + neb: 2 -156.35937231147014 + neb: 3 -156.31562108956803 + neb: 4 -156.24870967231755 + neb: 5 -156.18873075785893 + neb: 6 -156.18846980655925 + neb: 7 -156.24834911301900 + neb: 8 -156.31539497958642 + neb: 9 -156.35931921051650 + neb: 10 -156.37324256572685 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321739513 +energy= -156.373243 C -1.300280 -0.634751 0.116911 C 0.005174 0.129343 0.001902 H -1.454897 -1.265552 -0.768832 @@ -24228,119 +37377,119 @@ C 0.058497 1.462640 0.021371 H -0.837380 2.067801 0.121336 H 0.999949 1.996997 -0.061952 12 - energy= -156.35937317091026 -C -1.285904 -0.659031 0.125654 -C 0.020957 0.099855 0.019000 -H -1.466736 -1.245314 -0.776270 -H -2.125479 0.018479 0.266383 -H -1.262122 -1.355982 0.965391 -C 1.247344 -0.728274 -0.055322 -H 1.334225 -1.427523 0.783281 -H 2.159346 -0.129896 -0.120558 -H 1.032475 -1.109038 -1.103037 -C 0.075297 1.425744 -0.058685 -H -0.798602 2.043526 0.075458 -H 1.024327 1.945606 -0.137741 +energy= -156.359372 +C -1.285902 -0.659028 0.125652 +C 0.020956 0.099859 0.018982 +H -1.466737 -1.245320 -0.776274 +H -2.125475 0.018477 0.266381 +H -1.262119 -1.355980 0.965393 +C 1.247347 -0.728277 -0.055327 +H 1.334224 -1.427514 0.783298 +H 2.159341 -0.129900 -0.120560 +H 1.032468 -1.109037 -1.103037 +C 0.075300 1.425754 -0.058675 +H -0.798596 2.043517 0.075457 +H 1.024321 1.945600 -0.137738 12 - 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energy= -156.24835229477219 -C -1.219793 -0.776914 0.163160 -C 0.122312 -0.083595 0.077723 -H -1.523459 -1.146569 -0.806270 -H -1.993419 -0.102681 0.509131 -H -1.178872 -1.617612 0.840867 -C 1.265642 -0.705298 0.402581 -H 1.274621 -1.549097 1.058836 -H 2.206218 -0.170566 0.320844 -H 0.313864 0.176336 -1.485350 -C 0.159351 1.229164 -0.471016 -H -0.609472 1.921757 -0.135596 -H 1.138132 1.703225 -0.491358 +energy= -156.248349 +C -1.219788 -0.776915 0.163153 +C 0.122318 -0.083607 0.077706 +H -1.523461 -1.146567 -0.806271 +H -1.993414 -0.102681 0.509136 +H -1.178869 -1.617611 0.840863 +C 1.265641 -0.705291 0.402586 +H 1.274615 -1.549084 1.058838 +H 2.206210 -0.170566 0.320851 +H 0.313858 0.176330 -1.485355 +C 0.159351 1.229163 -0.471014 +H -0.609467 1.921761 -0.135574 +H 1.138132 1.703219 -0.491365 12 - energy= -156.31540056783908 -C -1.205880 -0.800739 0.170259 -C 0.140522 -0.114849 0.090785 -H -1.534498 -1.125947 -0.811617 -H -1.965819 -0.128387 0.558528 -H -1.162144 -1.670610 0.814686 -C 1.266850 -0.699095 0.491197 -H 1.262525 -1.571734 1.115177 -H 2.215385 -0.178812 0.411343 -H 0.171062 0.433372 -1.564310 -C 0.175090 1.185569 -0.550972 -H -0.568882 1.896109 -0.177632 -H 1.160916 1.653276 -0.563891 +energy= -156.315395 +C -1.205875 -0.800737 0.170260 +C 0.140522 -0.114855 0.090764 +H -1.534503 -1.125947 -0.811623 +H -1.965811 -0.128391 0.558532 +H -1.162141 -1.670612 0.814680 +C 1.266851 -0.699092 0.491204 +H 1.262520 -1.571728 1.115181 +H 2.215382 -0.178811 0.411354 +H 0.171053 0.433363 -1.564320 +C 0.175090 1.185580 -0.550964 +H -0.568875 1.896112 -0.177613 +H 1.160913 1.653270 -0.563902 12 - energy= -156.35932069046305 -C -1.191921 -0.825875 0.176847 -C 0.159504 -0.146334 0.093298 -H -1.546246 -1.104636 -0.816434 -H -1.936622 -0.155481 0.609811 -H -1.144557 -1.725273 0.787240 -C 1.268269 -0.693649 0.581301 -H 1.249453 -1.594116 1.174455 -H 2.224901 -0.187408 0.505729 -H 0.024639 0.686948 -1.647490 -C 0.189978 1.150060 -0.623445 -H -0.527099 1.872020 -0.217624 -H 1.184829 1.601893 -0.640135 +energy= -156.359319 +C -1.191918 -0.825875 0.176848 +C 0.159508 -0.146340 0.093286 +H -1.546250 -1.104635 -0.816439 +H -1.936619 -0.155480 0.609814 +H -1.144555 -1.725272 0.787236 +C 1.268275 -0.693648 0.581310 +H 1.249449 -1.594110 1.174453 +H 2.224894 -0.187409 0.505734 +H 0.024634 0.686942 -1.647494 +C 0.189980 1.150067 -0.623443 +H -0.527098 1.872024 -0.217611 +H 1.184826 1.601888 -0.640140 12 - energy= -156.37324274682101 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -24354,14 +37503,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 222 5.2710338689066168E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -24369,17 +37518,20 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 2 -156.288690 -156.188732 -156.373243 -156.188472 0.52710 0.00704 0.00213 0.03460 2397.1 +@neb 2 -156.288688 -156.188731 -156.373243 -156.188470 0.05271 0.01336 0.00403 0.00346 28.0 - neb: iteration # 3 3 + it,converged= 2 F + neb: iteration # 3 neb: using fixed point - neb: ||,= 0.10317546090805665 0.24552598577334458 - neb: running internal beads + neb: ||,= 0.10324584333873980 0.24568976624353717 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -24389,6 +37541,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -24405,9 +37567,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -24436,7 +37598,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -24448,316 +37610,573 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 158.1 - Time prior to 1st pass: 158.1 + Time after variat. SCF: 28.4 + Time prior to 1st pass: 28.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.932D+05 #integrals = 8.779D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3603376161 -2.77D+02 3.10D-04 2.28D-04 158.9 - d= 0,ls=0.0,diis 2 -156.3603768779 -3.93D-05 7.11D-05 5.74D-06 159.2 - d= 0,ls=0.0,diis 3 -156.3603765683 3.10D-07 4.50D-05 9.10D-06 159.5 - d= 0,ls=0.0,diis 4 -156.3603776878 -1.12D-06 1.26D-05 4.20D-07 159.8 - d= 0,ls=0.0,diis 5 -156.3603777417 -5.38D-08 3.16D-06 4.74D-08 160.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3603777477 -6.02D-09 5.55D-07 4.40D-10 160.4 - d= 0,ls=0.0,diis 7 -156.3603777477 -7.11D-11 2.37D-07 4.40D-11 160.7 + d= 0,ls=0.0,diis 1 -156.3603370542 -2.77D+02 3.10D-04 2.28D-04 28.5 + d= 0,ls=0.0,diis 2 -156.3603763213 -3.93D-05 7.15D-05 5.80D-06 28.5 + d= 0,ls=0.0,diis 3 -156.3603760031 3.18D-07 4.53D-05 9.23D-06 28.5 + d= 0,ls=0.0,diis 4 -156.3603771393 -1.14D-06 1.26D-05 4.22D-07 28.6 + d= 0,ls=0.0,diis 5 -156.3603771934 -5.40D-08 3.16D-06 4.76D-08 28.6 - Total DFT energy = -156.360377747741 - One electron energy = -446.600026577733 - Coulomb energy = 194.579005560119 - Exchange-Corr. energy = -24.610315720562 - Nuclear repulsion energy = 120.270958990435 + Total DFT energy = -156.360377193362 + One electron energy = -446.600553797791 + Coulomb energy = 194.579541007296 + Exchange-Corr. energy = -24.610350148674 + Nuclear repulsion energy = 120.270985745807 - Numeric. integr. density = 32.000013900224 + Numeric. integr. density = 32.000013893252 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012584D+01 + MO Center= 1.9D-02, 1.0D-01, 2.4D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985242 2 C s 11 0.110332 2 C s + 15 -0.096686 2 C s 45 0.033685 10 C s + 25 -0.028031 6 C s 1 -0.025624 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011404D+01 + MO Center= 1.2D+00, -7.3D-01, -5.7D-02, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.977554 6 C s 1 -0.129681 1 C s + 26 0.112044 6 C s 30 -0.095586 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011195D+01 + MO Center= -1.2D+00, -6.6D-01, 1.2D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.977417 1 C s 25 0.128233 6 C s + 2 0.111336 1 C s 6 -0.093211 1 C s + 10 0.028594 2 C s + Vector 4 Occ=2.000000D+00 E=-1.009569D+01 MO Center= 7.5D-02, 1.4D+00, -5.8D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985255 10 C s + 40 0.985256 10 C s 41 0.106639 10 C s + 45 -0.081741 10 C s 15 0.025163 2 C s - Vector 5 Occ=2.000000D+00 E=-8.105170D-01 - MO Center= 7.7D-02, 1.0D-04, -1.2D-02, r^2= 1.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.105164D-01 + MO Center= 7.7D-02, 1.3D-04, -1.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333825 2 C s 30 0.256877 6 C s - 6 0.220821 1 C s 45 0.188148 10 C s + 15 0.333823 2 C s 30 0.256873 6 C s + 6 0.220820 1 C s 45 0.188155 10 C s 11 0.171088 2 C s 10 -0.163231 2 C s + 41 0.108741 10 C s 25 -0.106925 6 C s + 26 0.105304 6 C s 40 -0.098304 10 C s - Vector 6 Occ=2.000000D+00 E=-6.934071D-01 + Vector 6 Occ=2.000000D+00 E=-6.934061D-01 MO Center= -3.0D-01, -5.9D-01, 3.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.511281 1 C s 30 -0.412356 6 C s - 1 -0.166484 1 C s 2 0.157042 1 C s - 12 -0.150113 2 C px + 6 0.511283 1 C s 30 -0.412352 6 C s + 1 -0.166485 1 C s 2 0.157043 1 C s + 12 -0.150111 2 C px 25 0.133953 6 C s + 26 -0.125746 6 C s 21 0.101468 4 H s + 19 0.095079 3 H s 23 0.093977 5 H s - Vector 7 Occ=2.000000D+00 E=-6.773873D-01 + Vector 7 Occ=2.000000D+00 E=-6.773892D-01 MO Center= 1.7D-01, 4.3D-01, -1.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.417939 10 C s 30 -0.331818 6 C s - 6 -0.219756 1 C s 13 0.202107 2 C py - 41 0.176119 10 C s 40 -0.167631 10 C s + 45 0.417934 10 C s 30 -0.331825 6 C s + 6 -0.219753 1 C s 13 0.202108 2 C py + 41 0.176118 10 C s 40 -0.167630 10 C s + 25 0.108158 6 C s 26 -0.103906 6 C s + 49 0.100004 11 H s 15 0.095651 2 C s - Vector 8 Occ=2.000000D+00 E=-5.182817D-01 + Vector 8 Occ=2.000000D+00 E=-5.182811D-01 MO Center= 9.6D-02, 3.8D-01, 2.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468582 2 C s 45 -0.269309 10 C s - 30 -0.217176 6 C s 43 -0.206422 10 C py - 6 -0.183205 1 C s 27 -0.155227 6 C px - 3 0.151657 1 C px + 15 0.468581 2 C s 45 -0.269305 10 C s + 30 -0.217174 6 C s 43 -0.206426 10 C py + 6 -0.183206 1 C s 27 -0.155223 6 C px + 3 0.151657 1 C px 11 0.135327 2 C s + 10 -0.132460 2 C s 51 -0.125802 12 H s - Vector 9 Occ=2.000000D+00 E=-4.527923D-01 + Vector 9 Occ=2.000000D+00 E=-4.527925D-01 MO Center= 2.2D-01, -4.2D-02, 4.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.214563 10 C px 29 -0.173464 6 C pz - 12 0.167961 2 C px 34 -0.163149 7 H s - 4 -0.150773 1 C py + 42 0.214579 10 C px 29 -0.173451 6 C pz + 12 0.167962 2 C px 34 -0.163141 7 H s + 4 -0.150784 1 C py 28 0.137720 6 C py + 46 0.133709 10 C px 33 -0.128404 6 C pz + 35 -0.127606 7 H s 16 0.126680 2 C px - Vector 10 Occ=2.000000D+00 E=-4.464835D-01 + Vector 10 Occ=2.000000D+00 E=-4.464837D-01 MO Center= 7.0D-02, 2.3D-01, 3.4D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.233835 2 C py 43 -0.234962 10 C py - 27 0.193743 6 C px 3 -0.183400 1 C px - 17 0.164255 2 C py + 13 0.233831 2 C py 43 -0.234965 10 C py + 27 0.193729 6 C px 3 -0.183403 1 C px + 17 0.164252 2 C py 45 -0.148924 10 C s + 36 0.148135 8 H s 21 0.135424 4 H s + 31 0.132990 6 C px 47 -0.130120 10 C py - Vector 11 Occ=2.000000D+00 E=-4.388475D-01 + Vector 11 Occ=2.000000D+00 E=-4.388485D-01 MO Center= 5.0D-02, -3.0D-01, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.224288 6 C pz 5 0.181579 1 C pz - 42 0.171463 10 C px 33 0.164487 6 C pz - 38 -0.158935 9 H s + 29 0.224300 6 C pz 5 0.181573 1 C pz + 42 0.171447 10 C px 33 0.164498 6 C pz + 38 -0.158933 9 H s 23 0.146401 5 H s + 39 -0.143341 9 H s 9 0.131128 1 C pz + 24 0.127497 5 H s 14 0.123823 2 C pz - Vector 12 Occ=2.000000D+00 E=-3.927417D-01 + Vector 12 Occ=2.000000D+00 E=-3.927412D-01 MO Center= -4.8D-01, -8.7D-01, -2.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.312580 1 C pz 9 0.247569 1 C pz - 29 -0.218079 6 C pz 19 -0.203922 3 H s - 20 -0.186395 3 H s 33 -0.181944 6 C pz + 5 0.312585 1 C pz 9 0.247574 1 C pz + 29 -0.218072 6 C pz 19 -0.203923 3 H s + 20 -0.186398 3 H s 33 -0.181940 6 C pz + 23 0.145725 5 H s 34 -0.138497 7 H s + 24 0.129507 5 H s 38 0.124613 9 H s - Vector 13 Occ=2.000000D+00 E=-3.694949D-01 + Vector 13 Occ=2.000000D+00 E=-3.694958D-01 MO Center= -6.1D-01, -1.1D-01, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.272952 1 C py 8 0.217759 1 C py - 21 0.207214 4 H s 22 0.195531 4 H s - 42 0.174501 10 C px 27 -0.160673 6 C px + 4 0.272961 1 C py 8 0.217766 1 C py + 21 0.207209 4 H s 22 0.195525 4 H s + 42 0.174508 10 C px 27 -0.160662 6 C px + 3 -0.138513 1 C px 23 -0.137962 5 H s + 24 -0.134474 5 H s 51 0.129267 12 H s - Vector 14 Occ=2.000000D+00 E=-3.526303D-01 + Vector 14 Occ=2.000000D+00 E=-3.526311D-01 MO Center= 5.6D-01, -3.3D-01, -1.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.244683 6 C py 13 0.231636 2 C py - 32 -0.201673 6 C py 43 -0.201013 10 C py - 37 -0.191778 8 H s 36 -0.183541 8 H s - 3 -0.170799 1 C px + 28 -0.244694 6 C py 13 0.231635 2 C py + 32 -0.201682 6 C py 43 -0.201012 10 C py + 37 -0.191779 8 H s 36 -0.183546 8 H s + 3 -0.170799 1 C px 17 0.143988 2 C py + 4 -0.135546 1 C py 39 0.128060 9 H s - Vector 15 Occ=2.000000D+00 E=-3.331423D-01 + Vector 15 Occ=2.000000D+00 E=-3.331401D-01 MO Center= 1.5D-01, 2.8D-01, -2.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.274542 2 C px 28 0.206438 6 C py - 16 0.195926 2 C px 42 -0.194322 10 C px - 3 -0.190690 1 C px 27 -0.186398 6 C px - 50 0.179505 11 H s 46 -0.163994 10 C px - 49 0.162482 11 H s 32 0.158967 6 C py + 12 0.274550 2 C px 28 0.206432 6 C py + 16 0.195933 2 C px 42 -0.194312 10 C px + 3 -0.190700 1 C px 27 -0.186409 6 C px + 50 0.179497 11 H s 46 -0.163987 10 C px + 49 0.162476 11 H s 32 0.158964 6 C py - Vector 16 Occ=2.000000D+00 E=-2.375404D-01 + Vector 16 Occ=2.000000D+00 E=-2.375420D-01 MO Center= 5.5D-02, 6.2D-01, -6.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.377468 10 C pz 44 0.348156 10 C pz - 18 0.315262 2 C pz 14 0.305418 2 C pz + 48 0.377466 10 C pz 44 0.348156 10 C pz + 18 0.315262 2 C pz 14 0.305420 2 C pz + 39 0.147390 9 H s 20 0.126239 3 H s + 24 -0.114229 5 H s 35 -0.098130 7 H s + 29 -0.097080 6 C pz 38 0.096078 9 H s - Vector 17 Occ=0.000000D+00 E= 4.024773D-02 + Vector 17 Occ=0.000000D+00 E= 4.025011D-02 MO Center= -1.0D-03, 5.4D-01, -5.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.642275 2 C pz 48 -0.640066 10 C pz - 14 0.380827 2 C pz 44 -0.334769 10 C pz - 20 0.328124 3 H s 39 0.258600 9 H s - 35 -0.234853 7 H s 24 -0.225576 5 H s + 18 0.642277 2 C pz 48 -0.640073 10 C pz + 14 0.380825 2 C pz 44 -0.334770 10 C pz + 20 0.328122 3 H s 39 0.258585 9 H s + 35 -0.234866 7 H s 24 -0.225596 5 H s + 9 0.124952 1 C pz 45 0.087903 10 C s - Vector 18 Occ=0.000000D+00 E= 1.149211D-01 + Vector 18 Occ=0.000000D+00 E= 1.149204D-01 MO Center= 2.1D-01, -6.4D-01, -1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.299601 6 C s 6 1.125178 1 C s - 39 -0.863754 9 H s 35 -0.668514 7 H s - 20 -0.644644 3 H s 24 -0.626717 5 H s - 45 0.561696 10 C s 37 -0.535557 8 H s - 22 -0.510429 4 H s 52 -0.440083 12 H s + 30 1.299611 6 C s 6 1.125153 1 C s + 39 -0.863829 9 H s 35 -0.668514 7 H s + 20 -0.644671 3 H s 24 -0.626716 5 H s + 45 0.561654 10 C s 37 -0.535497 8 H s + 22 -0.510378 4 H s 52 -0.440022 12 H s - Vector 19 Occ=0.000000D+00 E= 1.488921D-01 + Vector 19 Occ=0.000000D+00 E= 1.488927D-01 MO Center= 3.3D-01, -7.1D-02, -8.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.923001 8 H s 22 0.911735 4 H s - 39 -0.740077 9 H s 32 -0.698589 6 C py - 52 0.571210 12 H s 8 -0.546410 1 C py - 35 -0.509168 7 H s 47 -0.503367 10 C py - 31 -0.470819 6 C px 45 -0.455412 10 C s + 37 0.922989 8 H s 22 0.911830 4 H s + 39 -0.740053 9 H s 32 -0.698546 6 C py + 52 0.571221 12 H s 8 -0.546372 1 C py + 35 -0.509087 7 H s 47 -0.503398 10 C py + 31 -0.470825 6 C px 45 -0.455492 10 C s - Vector 20 Occ=0.000000D+00 E= 1.695533D-01 + Vector 20 Occ=0.000000D+00 E= 1.695550D-01 MO Center= -2.4D-01, 6.9D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.015368 11 H s 52 -0.903835 12 H s - 46 0.835083 10 C px 22 0.741121 4 H s - 7 0.687048 1 C px 24 -0.526245 5 H s - 37 -0.491239 8 H s 31 0.468738 6 C px - 6 0.375077 1 C s 35 0.356983 7 H s + 50 1.015341 11 H s 52 -0.903836 12 H s + 46 0.835058 10 C px 22 0.741050 4 H s + 7 0.687037 1 C px 24 -0.526353 5 H s + 37 -0.491235 8 H s 31 0.468757 6 C px + 6 0.375261 1 C s 35 0.357016 7 H s - Vector 21 Occ=0.000000D+00 E= 1.810720D-01 + Vector 21 Occ=0.000000D+00 E= 1.810700D-01 MO Center= -2.5D-01, -9.4D-01, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.717537 1 C s 30 -1.267815 6 C s - 24 -1.192298 5 H s 39 0.849653 9 H s - 20 -0.789189 3 H s 37 0.773381 8 H s - 22 -0.457504 4 H s 8 -0.453257 1 C py - 33 0.402181 6 C pz 31 -0.250568 6 C px + 6 1.717476 1 C s 30 -1.267708 6 C s + 24 -1.192253 5 H s 39 0.849639 9 H s + 20 -0.789202 3 H s 37 0.773421 8 H s + 22 -0.457512 4 H s 8 -0.453271 1 C py + 33 0.402231 6 C pz 31 -0.250618 6 C px - Vector 22 Occ=0.000000D+00 E= 1.892230D-01 + Vector 22 Occ=0.000000D+00 E= 1.892225D-01 MO Center= 2.1D-01, -7.7D-01, 3.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.256274 7 H s 33 -1.041573 6 C pz - 20 -0.796616 3 H s 39 -0.757712 9 H s - 6 0.744348 1 C s 9 -0.639845 1 C pz - 45 -0.621306 10 C s 22 -0.546750 4 H s - 18 0.464070 2 C pz 24 0.446210 5 H s + 35 1.256332 7 H s 33 -1.041570 6 C pz + 20 -0.796697 3 H s 39 -0.757645 9 H s + 6 0.744301 1 C s 9 -0.639939 1 C pz + 45 -0.621077 10 C s 22 -0.546666 4 H s + 18 0.464095 2 C pz 24 0.446299 5 H s - Vector 23 Occ=0.000000D+00 E= 1.987129D-01 + Vector 23 Occ=0.000000D+00 E= 1.987181D-01 MO Center= 4.2D-01, 9.9D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.766282 10 C s 30 -1.105146 6 C s - 52 -1.079091 12 H s 50 -1.030238 11 H s - 37 0.788808 8 H s 6 -0.585181 1 C s - 35 0.586044 7 H s 17 -0.470783 2 C py - 22 0.446748 4 H s 47 0.374040 10 C py + 45 1.766386 10 C s 30 -1.105167 6 C s + 52 -1.079138 12 H s 50 -1.030320 11 H s + 37 0.788824 8 H s 6 -0.585233 1 C s + 35 0.585879 7 H s 17 -0.470813 2 C py + 22 0.446853 4 H s 47 0.374068 10 C py - Vector 24 Occ=0.000000D+00 E= 2.088269D-01 + Vector 24 Occ=0.000000D+00 E= 2.088253D-01 MO Center= -6.6D-01, -1.1D+00, -1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.358343 3 H s 9 1.160489 1 C pz - 24 -0.946934 5 H s 35 0.712780 7 H s - 39 -0.710811 9 H s 33 -0.650228 6 C pz - 15 0.427782 2 C s 22 -0.406725 4 H s - 30 -0.369835 6 C s 5 0.300815 1 C pz + 20 1.358240 3 H s 9 1.160435 1 C pz + 24 -0.946934 5 H s 35 0.712871 7 H s + 39 -0.710846 9 H s 33 -0.650293 6 C pz + 15 0.427768 2 C s 22 -0.406740 4 H s + 30 -0.369912 6 C s 5 0.300806 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.361487D-01 + Vector 25 Occ=0.000000D+00 E= 2.361507D-01 MO Center= -1.2D-01, 2.5D-01, 1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.101200 4 H s 37 -0.964361 8 H s - 8 -0.886168 1 C py 50 -0.844219 11 H s - 32 0.813108 6 C py 52 0.701823 12 H s - 35 0.680448 7 H s 46 -0.637302 10 C px - 24 -0.624731 5 H s 30 0.566704 6 C s + 22 1.101201 4 H s 37 -0.964409 8 H s + 8 -0.886165 1 C py 50 -0.844206 11 H s + 32 0.813127 6 C py 52 0.701853 12 H s + 35 0.680402 7 H s 46 -0.637295 10 C px + 24 -0.624694 5 H s 30 0.566806 6 C s - Vector 26 Occ=0.000000D+00 E= 2.584369D-01 + Vector 26 Occ=0.000000D+00 E= 2.584355D-01 MO Center= -1.1D-01, -3.6D-01, 2.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.920915 2 C s 30 -1.114853 6 C s - 31 1.069785 6 C px 6 -1.062119 1 C s - 7 -1.040532 1 C px 45 -0.761845 10 C s - 17 -0.677205 2 C py 8 -0.509295 1 C py - 47 0.377738 10 C py 39 0.339493 9 H s + 15 2.920859 2 C s 30 -1.114828 6 C s + 31 1.069774 6 C px 6 -1.062083 1 C s + 7 -1.040520 1 C px 45 -0.761892 10 C s + 17 -0.677213 2 C py 8 -0.509295 1 C py + 47 0.377702 10 C py 39 0.339482 9 H s - Vector 27 Occ=0.000000D+00 E= 3.470414D-01 + Vector 27 Occ=0.000000D+00 E= 3.470415D-01 MO Center= 1.7D-01, 1.5D-01, -1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.428996 2 C px 46 -1.484941 10 C px - 30 -1.405819 6 C s 6 1.150135 1 C s - 52 1.120938 12 H s 50 -1.103721 11 H s - 31 1.028797 6 C px 32 -1.002003 6 C py - 7 0.977414 1 C px 8 0.875147 1 C py + 16 2.428945 2 C px 46 -1.485001 10 C px + 30 -1.405740 6 C s 6 1.150100 1 C s + 52 1.121010 12 H s 50 -1.103785 11 H s + 31 1.028764 6 C px 32 -1.001967 6 C py + 7 0.977399 1 C px 8 0.875129 1 C py - Vector 28 Occ=0.000000D+00 E= 4.392643D-01 + Vector 28 Occ=0.000000D+00 E= 4.392676D-01 MO Center= 8.1D-02, 1.1D+00, -5.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.130309 2 C py 45 -2.902970 10 C s - 47 2.896304 10 C py 15 2.310849 2 C s - 31 -0.966870 6 C px 7 0.825533 1 C px - 37 0.682740 8 H s 22 0.632027 4 H s - 8 -0.486690 1 C py 30 0.480736 6 C s + 17 3.130319 2 C py 45 -2.903032 10 C s + 47 2.896353 10 C py 15 2.310963 2 C s + 31 -0.966849 6 C px 7 0.825522 1 C px + 37 0.682728 8 H s 22 0.632016 4 H s + 8 -0.486680 1 C py 30 0.480707 6 C s - Vector 29 Occ=0.000000D+00 E= 6.473036D-01 + Vector 29 Occ=0.000000D+00 E= 6.473025D-01 MO Center= -3.3D-02, -6.4D-01, 3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.653823 6 C px 7 -0.527084 1 C px - 8 0.487451 1 C py 27 -0.477413 6 C px - 3 0.445666 1 C px 15 0.367093 2 C s - 21 -0.365336 4 H s 36 -0.350015 8 H s - 4 -0.303070 1 C py 43 0.303268 10 C py + 31 0.653797 6 C px 7 -0.527065 1 C px + 8 0.487437 1 C py 27 -0.477405 6 C px + 3 0.445668 1 C px 15 0.367105 2 C s + 21 -0.365331 4 H s 36 -0.350020 8 H s + 4 -0.303063 1 C py 43 0.303269 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.888274D-01 + MO Center= -3.8D-01, -1.0D-01, -1.2D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.680672 1 C py 46 -0.682327 10 C px + 7 0.667712 1 C px 32 -0.635227 6 C py + 4 -0.459463 1 C py 3 -0.451010 1 C px + 28 0.416381 6 C py 16 0.403509 2 C px + 17 0.389485 2 C py 42 0.365639 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.107073D-01 + MO Center= -1.2D-02, 3.3D-01, -1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.661651 1 C pz 44 -0.625252 10 C pz + 48 0.598784 10 C pz 31 0.514097 6 C px + 14 -0.492583 2 C pz 17 -0.454915 2 C py + 33 0.435702 6 C pz 5 -0.363738 1 C pz + 19 0.269936 3 H s 32 -0.261406 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.193410D-01 + MO Center= 1.9D-01, -1.7D-01, 6.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.951986 2 C py 7 0.826802 1 C px + 31 -0.774676 6 C px 15 -0.581117 2 C s + 28 -0.484579 6 C py 45 -0.469803 10 C s + 27 0.466385 6 C px 43 0.464750 10 C py + 32 0.461637 6 C py 3 -0.453902 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.702534D-01 + MO Center= 1.7D-01, -3.5D-01, 7.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.136232 6 C pz 9 -0.859201 1 C pz + 29 -0.655807 6 C pz 5 0.495405 1 C pz + 17 -0.410675 2 C py 48 0.364973 10 C pz + 19 -0.320366 3 H s 23 0.314092 5 H s + 38 0.306925 9 H s 44 -0.306322 10 C pz + + Vector 34 Occ=0.000000D+00 E= 8.236063D-01 + MO Center= 1.6D-01, 4.0D-01, 4.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.021669 2 C py 45 -0.800559 10 C s + 48 0.724417 10 C pz 44 -0.701625 10 C pz + 8 -0.581881 1 C py 33 -0.549392 6 C pz + 31 -0.443576 6 C px 30 0.434052 6 C s + 32 -0.406196 6 C py 14 0.345581 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.386055D-01 + MO Center= 4.9D-01, 6.1D-02, 7.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.901354 2 C px 17 0.705014 2 C py + 45 -0.666889 10 C s 12 -0.635287 2 C px + 7 0.624748 1 C px 32 -0.556631 6 C py + 6 0.465268 1 C s 36 -0.435466 8 H s + 18 0.381472 2 C pz 9 -0.377971 1 C pz + + Vector 36 Occ=0.000000D+00 E= 8.569869D-01 + MO Center= 1.3D-01, 1.0D+00, 5.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.671015 10 C py 51 -0.649423 12 H s + 16 0.621321 2 C px 7 0.508274 1 C px + 13 -0.453595 2 C py 49 -0.453685 11 H s + 43 -0.449737 10 C py 12 -0.384802 2 C px + 8 0.349608 1 C py 17 0.313316 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.722103D-01 + MO Center= -4.9D-01, 1.8D-01, 8.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.368026 2 C py 18 0.869593 2 C pz + 31 -0.813446 6 C px 8 -0.714312 1 C py + 9 -0.685481 1 C pz 30 0.649256 6 C s + 16 -0.633946 2 C px 45 -0.630436 10 C s + 14 -0.526544 2 C pz 49 -0.445049 11 H s + + Vector 38 Occ=0.000000D+00 E= 9.291295D-01 + MO Center= -7.7D-02, -3.0D-01, -7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.376997 6 C pz 9 1.241547 1 C pz + 18 -1.151334 2 C pz 17 0.970923 2 C py + 8 -0.711684 1 C py 45 -0.698451 10 C s + 24 -0.668094 5 H s 35 -0.624804 7 H s + 29 -0.593951 6 C pz 39 0.558522 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.846554D-01 + MO Center= -4.6D-02, -8.2D-01, -8.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.275330 2 C py 45 -0.893729 10 C s + 8 -0.701532 1 C py 35 -0.679268 7 H s + 38 0.558810 9 H s 7 0.510148 1 C px + 20 -0.493449 3 H s 32 -0.493502 6 C py + 19 0.479293 3 H s 24 -0.469878 5 H s + + Vector 40 Occ=0.000000D+00 E= 9.917698D-01 + MO Center= 2.9D-01, -4.1D-02, -4.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.407965 2 C px 32 -1.264155 6 C py + 8 1.144482 1 C py 37 0.916702 8 H s + 46 -0.828959 10 C px 52 0.748812 12 H s + 6 0.735823 1 C s 30 -0.719118 6 C s + 22 -0.674469 4 H s 31 -0.643327 6 C px + + Vector 41 Occ=0.000000D+00 E= 1.039250D+00 + MO Center= 3.3D-02, -8.0D-01, -9.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.725317 9 H s 20 0.705366 3 H s + 18 0.650207 2 C pz 35 -0.590144 7 H s + 38 -0.552254 9 H s 34 0.526777 7 H s + 19 -0.514198 3 H s 23 0.488055 5 H s + 46 0.490459 10 C px 8 0.417637 1 C py + + Vector 42 Occ=0.000000D+00 E= 1.058374D+00 + MO Center= 8.8D-02, 9.2D-01, 2.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.783689 10 C px 52 -1.297711 12 H s + 50 1.258763 11 H s 42 -0.883749 10 C px + 24 0.636862 5 H s 8 0.621712 1 C py + 32 -0.617554 6 C py 37 0.601725 8 H s + 35 -0.509908 7 H s 16 -0.441984 2 C px + + Vector 43 Occ=0.000000D+00 E= 1.080760D+00 + MO Center= -1.6D-01, -8.9D-01, -4.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.038103 3 H s 39 -0.982065 9 H s + 19 -0.713960 3 H s 24 -0.703871 5 H s + 33 -0.625032 6 C pz 38 0.613938 9 H s + 9 0.561550 1 C pz 36 -0.492299 8 H s + 35 0.467286 7 H s 17 -0.460646 2 C py + + Vector 44 Occ=0.000000D+00 E= 1.085385D+00 + MO Center= -4.7D-01, -5.5D-01, 3.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.759982 4 H s 46 -0.753207 10 C px + 24 0.697212 5 H s 23 -0.613655 5 H s + 22 -0.589662 4 H s 34 0.561568 7 H s + 35 -0.504214 7 H s 36 -0.440548 8 H s + 16 -0.430686 2 C px 32 0.418639 6 C py + + Vector 45 Occ=0.000000D+00 E= 1.120422D+00 + MO Center= -4.7D-01, 1.2D-03, 8.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.121698 4 H s 21 -0.779098 4 H s + 50 -0.635802 11 H s 7 0.613548 1 C px + 36 -0.611351 8 H s 47 0.609412 10 C py + 45 0.549853 10 C s 6 -0.513832 1 C s + 3 -0.508200 1 C px 37 0.494837 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.139214D+00 + MO Center= 7.5D-01, -1.6D-01, 2.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.414712 2 C py 31 -1.292984 6 C px + 37 1.069574 8 H s 47 1.062751 10 C py + 35 0.646235 7 H s 52 -0.617967 12 H s + 45 -0.558425 10 C s 6 0.518029 1 C s + 36 -0.515728 8 H s 50 -0.515907 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.174794D+00 + MO Center= -1.0D-01, -1.2D-01, -2.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.996174 2 C py 45 -1.566361 10 C s + 47 1.409865 10 C py 7 1.016007 1 C px + 30 1.019648 6 C s 13 -0.730289 2 C py + 50 -0.599587 11 H s 15 0.581143 2 C s + 52 -0.544913 12 H s 23 -0.497506 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431631D+00 + MO Center= 9.2D-03, 5.3D-01, -2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.385068 10 C s 41 -1.276949 10 C s + 17 -1.012384 2 C py 11 -0.932151 2 C s + 15 0.900777 2 C s 50 -0.649041 11 H s + 52 -0.616627 12 H s 2 -0.554872 1 C s + 6 0.526219 1 C s 26 -0.494374 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.510093D+00 + MO Center= -3.8D-03, 7.3D-01, -5.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.149073 2 C px 46 -2.818996 10 C px + 30 -1.707147 6 C s 6 1.407133 1 C s + 12 -0.818787 2 C px 32 -0.798121 6 C py + 8 0.793695 1 C py 50 -0.767129 11 H s + 52 0.689755 12 H s 51 0.677396 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.758219D+00 + MO Center= 4.3D-02, 3.4D-01, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.505517 10 C s 6 -2.197503 1 C s + 30 -1.841481 6 C s 17 -1.825777 2 C py + 15 -1.493886 2 C s 41 -1.267611 10 C s + 47 -1.152607 10 C py 2 1.026146 1 C s + 26 0.980229 6 C s 11 0.650350 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.891292D+00 + MO Center= 1.9D-01, 3.2D-02, 5.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.188293 2 C s 30 -2.946113 6 C s + 45 -2.564731 10 C s 6 -2.055732 1 C s + 11 -1.657550 2 C s 26 1.042820 6 C s + 47 0.812903 10 C py 32 -0.778250 6 C py + 2 0.728158 1 C s 41 0.536422 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.053370D+00 + MO Center= -1.5D-01, -6.9D-01, 2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.417108 1 C s 30 -3.859807 6 C s + 16 3.002384 2 C px 2 -1.562275 1 C s + 26 1.434471 6 C s 46 -0.979332 10 C px + 7 0.829061 1 C px 31 0.719728 6 C px + 32 -0.680224 6 C py 20 -0.496869 3 H s center of mass -------------- - x = 0.01896731 y = 0.01485877 z = 0.01149098 + x = 0.01897121 y = 0.01486647 z = 0.01148836 moments of inertia (a.u.) ------------------ - 195.285192948034 -3.999141079639 14.675881925609 - -3.999141079639 213.976442892109 6.421026233396 - 14.675881925609 6.421026233396 382.301549629998 + 195.285823914794 -3.998929070158 14.675724118187 + -3.998929070158 213.976044389413 6.420285591431 + 14.675724118187 6.420285591431 382.301684819324 Multipole analysis of the density --------------------------------- @@ -24766,19 +38185,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.022625 -0.230194 -0.230194 0.437764 - 1 0 1 0 -0.194356 0.287427 0.287427 -0.769209 - 1 0 0 1 0.010150 -0.133025 -0.133025 0.276200 + 1 1 0 0 -0.022615 -0.230239 -0.230239 0.437863 + 1 0 1 0 -0.194319 0.287347 0.287347 -0.769013 + 1 0 0 1 0.010173 -0.132980 -0.132980 0.276134 - 2 2 0 0 -18.911170 -75.052194 -75.052194 131.193218 - 2 1 1 0 0.212374 -1.364623 -1.364623 2.941621 - 2 1 0 1 -0.047619 4.706143 4.706143 -9.459904 - 2 0 2 0 -19.573908 -68.214016 -68.214016 116.854123 - 2 0 1 1 -0.141584 1.835414 1.835414 -3.812413 - 2 0 0 2 -20.622780 -16.753854 -16.753854 12.884928 + 2 2 0 0 -18.911151 -75.051996 -75.051996 131.192842 + 2 1 1 0 0.212388 -1.364578 -1.364578 2.941544 + 2 1 0 1 -0.047564 4.706096 4.706096 -9.459757 + 2 0 2 0 -19.573903 -68.214103 -68.214103 116.854302 + 2 0 1 1 -0.141672 1.835189 1.835189 -3.812049 + 2 0 0 2 -20.622764 -16.753892 -16.753892 12.885020 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -24799,28 +38279,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.429453 -1.245575 0.239416 -0.001217 -0.001970 -0.002828 - 2 C 0.035777 0.194263 0.045227 0.010840 -0.017422 -0.016825 - 3 H -2.771893 -2.353110 -1.468960 -0.000383 0.002215 0.003714 - 4 H -4.016693 0.034784 0.506082 0.002914 -0.002552 -0.000034 - 5 H -2.383893 -2.566536 1.824541 -0.000382 0.002381 -0.003010 - 6 C 2.355569 -1.376015 -0.112897 0.002710 -0.000033 0.029369 - 7 H 2.519170 -2.702165 1.474660 0.002323 0.007809 0.012184 - 8 H 4.080620 -0.244840 -0.222460 0.000736 -0.001911 -0.001393 - 9 H 1.955988 -2.095434 -2.079322 -0.022325 0.022435 -0.018510 - 10 C 0.142620 2.697483 -0.110289 0.000017 -0.006464 -0.008230 - 11 H -1.510075 3.862520 0.137207 0.005416 -0.003504 0.005515 - 12 H 1.937465 3.674640 -0.264287 -0.000651 -0.000984 0.000049 + 1 C -2.429446 -1.245569 0.239413 -0.001217 -0.001966 -0.002824 + 2 C 0.035780 0.194289 0.045199 0.010839 -0.017406 -0.016830 + 3 H -2.771894 -2.353122 -1.468970 -0.000383 0.002212 0.003710 + 4 H -4.016686 0.034782 0.506079 0.002915 -0.002553 -0.000034 + 5 H -2.383885 -2.566536 1.824547 -0.000383 0.002378 -0.003007 + 6 C 2.355573 -1.376019 -0.112901 0.002716 -0.000034 0.029363 + 7 H 2.519166 -2.702151 1.474688 0.002324 0.007807 0.012188 + 8 H 4.080607 -0.244848 -0.222463 0.000732 -0.001913 -0.001392 + 9 H 1.955976 -2.095436 -2.079326 -0.022326 0.022436 -0.018509 + 10 C 0.142625 2.697495 -0.110267 0.000019 -0.006463 -0.008226 + 11 H -1.510067 3.862503 0.137202 0.005421 -0.003510 0.005514 + 12 H 1.937453 3.674625 -0.264282 -0.000658 -0.000989 0.000048 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.36037774774150 + neb: final energy -156.36037719336198 neb: running bead 3 NWChem DFT Module @@ -24830,6 +38310,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -24846,9 +38336,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -24877,7 +38367,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -24889,315 +38379,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 161.4 - Time prior to 1st pass: 161.4 + Time after variat. SCF: 28.9 + Time prior to 1st pass: 28.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.839D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3191767393 -2.77D+02 7.00D-04 9.67D-04 161.9 - d= 0,ls=0.0,diis 2 -156.3193695240 -1.93D-04 1.42D-04 2.11D-05 162.3 - d= 0,ls=0.0,diis 3 -156.3193695285 -4.52D-09 8.18D-05 2.74D-05 162.6 - d= 0,ls=0.0,diis 4 -156.3193727798 -3.25D-06 2.82D-05 1.74D-06 162.9 - d= 0,ls=0.0,diis 5 -156.3193730036 -2.24D-07 7.18D-06 2.50D-07 163.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3193730352 -3.16D-08 1.61D-06 4.11D-09 163.4 - d= 0,ls=0.0,diis 7 -156.3193730359 -7.04D-10 6.87D-07 2.86D-10 163.7 + d= 0,ls=0.0,diis 1 -156.3191770274 -2.77D+02 7.01D-04 9.68D-04 28.9 + d= 0,ls=0.0,diis 2 -156.3193700214 -1.93D-04 1.43D-04 2.15D-05 29.0 + d= 0,ls=0.0,diis 3 -156.3193699511 7.03D-08 8.30D-05 2.84D-05 29.0 + d= 0,ls=0.0,diis 4 -156.3193733258 -3.37D-06 2.83D-05 1.75D-06 29.1 + d= 0,ls=0.0,diis 5 -156.3193735507 -2.25D-07 7.19D-06 2.52D-07 29.1 - Total DFT energy = -156.319373035884 - One electron energy = -447.915678211441 - Coulomb energy = 195.220710722230 - Exchange-Corr. energy = -24.598168689218 - Nuclear repulsion energy = 120.973763142546 + Total DFT energy = -156.319373550681 + One electron energy = -447.917064358005 + Coulomb energy = 195.221978210702 + Exchange-Corr. energy = -24.598239995008 + Nuclear repulsion energy = 120.973952591630 - Numeric. integr. density = 31.999985021296 + Numeric. integr. density = 31.999985019200 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008808D+01 + Vector 1 Occ=2.000000D+00 E=-1.012777D+01 + MO Center= 4.5D-02, 6.7D-02, 4.3D-02, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.980338 2 C s 11 0.110637 2 C s + 25 -0.103579 6 C s 15 -0.099119 2 C s + 45 0.032523 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012509D+01 + MO Center= 1.2D+00, -7.2D-01, 1.7D-02, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.980582 6 C s 26 0.111094 6 C s + 10 0.103239 2 C s 30 -0.089000 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011254D+01 + MO Center= -1.3D+00, -6.8D-01, 1.4D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985787 1 C s 2 0.112651 1 C s + 6 -0.095660 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008807D+01 MO Center= 9.2D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985399 10 C s + 40 0.985399 10 C s 41 0.106893 10 C s + 45 -0.082245 10 C s - Vector 5 Occ=2.000000D+00 E=-8.208560D-01 + Vector 5 Occ=2.000000D+00 E=-8.208579D-01 MO Center= 1.4D-01, -5.3D-02, -1.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.353817 2 C s 30 0.257706 6 C s - 6 0.201250 1 C s 11 0.169379 2 C s - 45 0.168284 10 C s 10 -0.165951 2 C s + 15 0.353818 2 C s 30 0.257696 6 C s + 6 0.201255 1 C s 11 0.169379 2 C s + 45 0.168287 10 C s 10 -0.165951 2 C s + 25 -0.111551 6 C s 26 0.110086 6 C s + 41 0.102426 10 C s 40 -0.092334 10 C s - Vector 6 Occ=2.000000D+00 E=-6.971456D-01 + Vector 6 Occ=2.000000D+00 E=-6.971470D-01 MO Center= -5.0D-01, -5.8D-01, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.542195 1 C s 30 -0.354208 6 C s - 1 -0.177029 1 C s 2 0.167174 1 C s - 12 -0.155720 2 C px + 6 0.542210 1 C s 30 -0.354176 6 C s + 1 -0.177033 1 C s 2 0.167178 1 C s + 12 -0.155715 2 C px 25 0.116563 6 C s + 26 -0.110155 6 C s 21 0.106986 4 H s + 19 0.102391 3 H s 23 0.100801 5 H s - Vector 7 Occ=2.000000D+00 E=-6.741965D-01 + Vector 7 Occ=2.000000D+00 E=-6.741976D-01 MO Center= 2.7D-01, 4.7D-01, -1.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.420667 10 C s 30 -0.352875 6 C s - 13 0.207266 2 C py 41 0.177401 10 C s - 40 -0.170044 10 C s 6 -0.153290 1 C s + 45 0.420653 10 C s 30 -0.352906 6 C s + 13 0.207270 2 C py 41 0.177398 10 C s + 40 -0.170042 10 C s 6 -0.153246 1 C s + 25 0.115926 6 C s 26 -0.112485 6 C s + 49 0.104536 11 H s 15 0.093633 2 C s - Vector 8 Occ=2.000000D+00 E=-5.207984D-01 + Vector 8 Occ=2.000000D+00 E=-5.207957D-01 MO Center= 2.8D-01, 1.5D-01, 5.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464460 2 C s 30 -0.256771 6 C s - 45 -0.255219 10 C s 6 -0.180024 1 C s - 27 -0.177919 6 C px 43 -0.178685 10 C py + 15 0.464458 2 C s 30 -0.256777 6 C s + 45 -0.255216 10 C s 6 -0.180024 1 C s + 27 -0.177912 6 C px 43 -0.178685 10 C py + 3 0.148255 1 C px 10 -0.123982 2 C s + 11 0.122682 2 C s 36 -0.117165 8 H s - Vector 9 Occ=2.000000D+00 E=-4.647442D-01 + Vector 9 Occ=2.000000D+00 E=-4.647445D-01 MO Center= 3.0D-01, -3.4D-01, 2.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.211833 6 C pz 34 0.170547 7 H s - 42 -0.161380 10 C px 33 0.159908 6 C pz - 12 -0.153455 2 C px + 29 0.211845 6 C pz 34 0.170537 7 H s + 42 -0.161365 10 C px 33 0.159917 6 C pz + 12 -0.153440 2 C px 28 -0.139524 6 C py + 4 0.129597 1 C py 35 0.126188 7 H s + 16 -0.119339 2 C px 19 -0.119761 3 H s - Vector 10 Occ=2.000000D+00 E=-4.490280D-01 + Vector 10 Occ=2.000000D+00 E=-4.490265D-01 MO Center= 8.8D-02, 2.6D-01, 3.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.239067 10 C py 13 0.230106 2 C py - 27 0.199109 6 C px 45 -0.177261 10 C s - 17 0.171450 2 C py 3 -0.161202 1 C px + 43 -0.239077 10 C py 13 0.230110 2 C py + 27 0.199086 6 C px 45 -0.177271 10 C s + 17 0.171457 2 C py 3 -0.161233 1 C px + 36 0.144600 8 H s 21 0.134619 4 H s + 31 0.130669 6 C px 4 0.129440 1 C py - Vector 11 Occ=2.000000D+00 E=-4.328986D-01 + Vector 11 Occ=2.000000D+00 E=-4.329025D-01 MO Center= -2.5D-01, -1.4D-02, 8.2D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.208036 1 C pz 42 0.203926 10 C px - 23 0.159617 5 H s 9 0.154291 1 C pz + 5 0.208016 1 C pz 42 0.203943 10 C px + 23 0.159621 5 H s 9 0.154278 1 C pz + 12 0.143727 2 C px 49 -0.138240 11 H s + 24 0.136418 5 H s 46 0.134468 10 C px + 29 0.131328 6 C pz 39 -0.127332 9 H s - Vector 12 Occ=2.000000D+00 E=-3.943519D-01 + Vector 12 Occ=2.000000D+00 E=-3.943565D-01 MO Center= -5.0D-01, -6.0D-01, -7.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.282219 1 C pz 9 0.224737 1 C pz - 19 -0.205163 3 H s 29 -0.193751 6 C pz - 20 -0.187234 3 H s 33 -0.170790 6 C pz + 5 0.282232 1 C pz 9 0.224747 1 C pz + 19 -0.205173 3 H s 29 -0.193751 6 C pz + 20 -0.187241 3 H s 33 -0.170790 6 C pz + 34 -0.129013 7 H s 38 0.114086 9 H s + 43 0.114029 10 C py 35 -0.108319 7 H s - Vector 13 Occ=2.000000D+00 E=-3.710240D-01 + Vector 13 Occ=2.000000D+00 E=-3.710233D-01 MO Center= -5.4D-01, -1.7D-01, 1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.255939 1 C py 8 0.205512 1 C py - 21 0.205018 4 H s 22 0.192361 4 H s - 27 -0.172230 6 C px 42 0.170323 10 C px - 3 -0.159306 1 C px 23 -0.152632 5 H s + 4 0.255947 1 C py 8 0.205519 1 C py + 21 0.204996 4 H s 22 0.192337 4 H s + 27 -0.172206 6 C px 42 0.170355 10 C px + 3 -0.159266 1 C px 23 -0.152650 5 H s + 24 -0.147012 5 H s 7 -0.132437 1 C px - Vector 14 Occ=2.000000D+00 E=-3.490561D-01 - MO Center= 2.5D-01, -7.2D-02, 3.2D-02, r^2= 3.2D+00 + Vector 14 Occ=2.000000D+00 E=-3.490564D-01 + MO Center= 2.5D-01, -7.3D-02, 3.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.232200 1 C px 12 -0.194266 2 C px - 37 0.187476 8 H s 7 0.177183 1 C px - 13 -0.177663 2 C py 27 0.171226 6 C px - 36 0.163804 8 H s 52 0.158337 12 H s + 3 0.232209 1 C px 12 -0.194252 2 C px + 37 0.187503 8 H s 7 0.177190 1 C px + 13 -0.177660 2 C py 27 0.171245 6 C px + 36 0.163832 8 H s 52 0.158309 12 H s + 4 0.145199 1 C py 43 0.144911 10 C py - Vector 15 Occ=2.000000D+00 E=-3.281758D-01 + Vector 15 Occ=2.000000D+00 E=-3.281711D-01 MO Center= 4.1D-01, -2.5D-02, -6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.274094 6 C py 32 0.214802 6 C py - 12 0.203761 2 C px 39 -0.177390 9 H s - 50 0.160707 11 H s 16 0.155597 2 C px + 28 0.274094 6 C py 32 0.214808 6 C py + 12 0.203780 2 C px 39 -0.177385 9 H s + 50 0.160714 11 H s 16 0.155611 2 C px + 42 -0.146071 10 C px 49 0.142895 11 H s + 35 -0.133898 7 H s 13 -0.127789 2 C py - Vector 16 Occ=2.000000D+00 E=-2.223432D-01 + Vector 16 Occ=2.000000D+00 E=-2.223476D-01 MO Center= 1.8D-01, 5.5D-01, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.380872 10 C pz 44 0.344938 10 C pz - 18 0.303429 2 C pz 14 0.272405 2 C pz - 39 0.198219 9 H s + 48 0.380864 10 C pz 44 0.344937 10 C pz + 18 0.303435 2 C pz 14 0.272412 2 C pz + 39 0.198215 9 H s 33 -0.138633 6 C pz + 29 -0.136347 6 C pz 20 0.117314 3 H s + 38 0.114330 9 H s 32 -0.104502 6 C py - Vector 17 Occ=0.000000D+00 E= 4.130035D-02 + Vector 17 Occ=0.000000D+00 E= 4.130541D-02 MO Center= -1.3D-02, 4.8D-01, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.667405 2 C pz 48 -0.621170 10 C pz - 20 0.395528 3 H s 14 0.383073 2 C pz - 39 0.339041 9 H s 44 -0.314817 10 C pz - 35 -0.195376 7 H s 24 -0.175914 5 H s - 45 0.167361 10 C s + 18 0.667417 2 C pz 48 -0.621192 10 C pz + 20 0.395515 3 H s 14 0.383073 2 C pz + 39 0.338960 9 H s 44 -0.314825 10 C pz + 35 -0.195418 7 H s 24 -0.175961 5 H s + 45 0.167351 10 C s 9 0.142990 1 C pz - Vector 18 Occ=0.000000D+00 E= 8.120319D-02 + Vector 18 Occ=0.000000D+00 E= 8.119987D-02 MO Center= 7.9D-01, -8.9D-01, -5.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -1.136551 9 H s 30 1.098247 6 C s - 35 -0.570633 7 H s 6 0.511455 1 C s - 33 -0.469568 6 C pz 32 -0.430359 6 C py - 20 -0.369495 3 H s 24 -0.365038 5 H s - 45 0.288590 10 C s 8 -0.242285 1 C py + 39 -1.136607 9 H s 30 1.098277 6 C s + 35 -0.570616 7 H s 6 0.511458 1 C s + 33 -0.469567 6 C pz 32 -0.430354 6 C py + 20 -0.369547 3 H s 24 -0.365014 5 H s + 45 0.288551 10 C s 8 -0.242297 1 C py - Vector 19 Occ=0.000000D+00 E= 1.374308D-01 + Vector 19 Occ=0.000000D+00 E= 1.374322D-01 MO Center= 9.7D-02, 1.9D-01, 3.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.210151 1 C s 37 -0.998365 8 H s - 22 -0.974299 4 H s 52 -0.678328 12 H s - 45 0.589525 10 C s 31 0.550891 6 C px - 47 0.528875 10 C py 50 -0.471300 11 H s - 30 0.446353 6 C s 24 -0.401737 5 H s + 6 1.210226 1 C s 37 -0.998350 8 H s + 22 -0.974348 4 H s 52 -0.678316 12 H s + 45 0.589514 10 C s 31 0.550889 6 C px + 47 0.528861 10 C py 50 -0.471284 11 H s + 30 0.446291 6 C s 24 -0.401775 5 H s - Vector 20 Occ=0.000000D+00 E= 1.701394D-01 + Vector 20 Occ=0.000000D+00 E= 1.701403D-01 MO Center= 3.7D-01, 1.9D-01, 1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.843467 7 H s 50 0.839501 11 H s - 37 -0.796094 8 H s 52 -0.740650 12 H s - 46 0.693017 10 C px 33 -0.651779 6 C pz - 7 0.596917 1 C px 22 0.524920 4 H s - 31 0.414358 6 C px 39 -0.415033 9 H s + 35 0.843521 7 H s 50 0.839334 11 H s + 37 -0.796153 8 H s 52 -0.740546 12 H s + 46 0.692897 10 C px 33 -0.651887 6 C pz + 7 0.596849 1 C px 22 0.524811 4 H s + 31 0.414318 6 C px 39 -0.415174 9 H s - Vector 21 Occ=0.000000D+00 E= 1.720518D-01 + Vector 21 Occ=0.000000D+00 E= 1.720489D-01 MO Center= -7.3D-01, -6.6D-01, 3.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.361121 5 H s 6 -0.841651 1 C s - 8 0.775701 1 C py 22 -0.723083 4 H s - 50 -0.549892 11 H s 39 -0.518988 9 H s - 33 -0.487057 6 C pz 7 -0.472652 1 C px - 35 0.463577 7 H s 52 0.433752 12 H s + 24 1.361102 5 H s 6 -0.841723 1 C s + 8 0.775631 1 C py 22 -0.723133 4 H s + 50 -0.550087 11 H s 39 -0.518897 9 H s + 33 -0.486831 6 C pz 7 -0.472794 1 C px + 35 0.463198 7 H s 52 0.433880 12 H s - Vector 22 Occ=0.000000D+00 E= 1.839136D-01 + Vector 22 Occ=0.000000D+00 E= 1.839125D-01 MO Center= 2.8D-02, -8.4D-01, 1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.570824 1 C s 35 1.216824 7 H s - 30 -1.075771 6 C s 20 -1.031220 3 H s - 33 -0.682222 6 C pz 22 -0.624917 4 H s - 37 0.547842 8 H s 24 -0.424597 5 H s - 45 -0.404574 10 C s 52 0.359951 12 H s + 6 1.570670 1 C s 35 1.216855 7 H s + 30 -1.075638 6 C s 20 -1.031230 3 H s + 33 -0.682315 6 C pz 22 -0.624863 4 H s + 37 0.547815 8 H s 24 -0.424405 5 H s + 45 -0.404629 10 C s 52 0.360057 12 H s - Vector 23 Occ=0.000000D+00 E= 2.019877D-01 + Vector 23 Occ=0.000000D+00 E= 2.019924D-01 MO Center= 5.8D-01, 1.1D+00, 3.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.802700 10 C s 30 -1.268332 6 C s - 52 -1.144410 12 H s 50 -1.060243 11 H s - 37 0.836311 8 H s 6 -0.565166 1 C s - 35 0.560230 7 H s 17 -0.508302 2 C py - 47 0.434716 10 C py 15 0.358786 2 C s + 45 1.802636 10 C s 30 -1.268415 6 C s + 52 -1.144381 12 H s 50 -1.060215 11 H s + 37 0.836375 8 H s 6 -0.565142 1 C s + 35 0.560278 7 H s 17 -0.508327 2 C py + 47 0.434732 10 C py 15 0.358923 2 C s - Vector 24 Occ=0.000000D+00 E= 2.099100D-01 + Vector 24 Occ=0.000000D+00 E= 2.099096D-01 MO Center= -1.1D+00, -8.8D-01, -1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.451985 3 H s 9 1.254718 1 C pz - 24 -0.926369 5 H s 22 -0.704812 4 H s - 15 0.574122 2 C s 45 -0.495049 10 C s - 30 -0.467691 6 C s 35 0.419088 7 H s - 39 -0.379312 9 H s 18 -0.360711 2 C pz + 20 1.451942 3 H s 9 1.254687 1 C pz + 24 -0.926360 5 H s 22 -0.704823 4 H s + 15 0.574100 2 C s 45 -0.495347 10 C s + 30 -0.467523 6 C s 35 0.419134 7 H s + 39 -0.379399 9 H s 18 -0.360694 2 C pz - Vector 25 Occ=0.000000D+00 E= 2.399739D-01 + Vector 25 Occ=0.000000D+00 E= 2.399732D-01 MO Center= -1.3D-01, 2.7D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.032291 4 H s 50 -0.939315 11 H s - 37 -0.891577 8 H s 8 -0.874045 1 C py - 32 0.782401 6 C py 35 0.769894 7 H s - 52 0.730823 12 H s 24 -0.699781 5 H s - 46 -0.688848 10 C px 6 -0.564592 1 C s + 22 1.032340 4 H s 50 -0.939344 11 H s + 37 -0.891563 8 H s 8 -0.874070 1 C py + 32 0.782386 6 C py 35 0.769819 7 H s + 52 0.730774 12 H s 24 -0.699693 5 H s + 46 -0.688818 10 C px 6 -0.564721 1 C s - Vector 26 Occ=0.000000D+00 E= 2.635571D-01 + Vector 26 Occ=0.000000D+00 E= 2.635560D-01 MO Center= -2.6D-01, -3.2D-01, 9.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.946271 2 C s 6 -1.135965 1 C s - 7 -1.106165 1 C px 31 1.037676 6 C px - 30 -1.002356 6 C s 45 -0.762853 10 C s - 17 -0.677050 2 C py 8 -0.541628 1 C py - 50 0.498789 11 H s 47 0.347479 10 C py + 15 2.946196 2 C s 6 -1.135908 1 C s + 7 -1.106139 1 C px 31 1.037682 6 C px + 30 -1.002376 6 C s 45 -0.762867 10 C s + 17 -0.677085 2 C py 8 -0.541625 1 C py + 50 0.498860 11 H s 47 0.347415 10 C py - Vector 27 Occ=0.000000D+00 E= 3.521511D-01 + Vector 27 Occ=0.000000D+00 E= 3.521516D-01 MO Center= 3.3D-01, 8.4D-02, -2.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.505605 2 C px 30 -1.644119 6 C s - 46 -1.442697 10 C px 31 1.172177 6 C px - 6 1.123445 1 C s 32 -1.094051 6 C py - 52 1.094064 12 H s 50 -1.050977 11 H s - 7 0.932105 1 C px 15 0.866137 2 C s + 16 2.505552 2 C px 30 -1.644033 6 C s + 46 -1.442778 10 C px 31 1.172130 6 C px + 6 1.123430 1 C s 32 -1.093982 6 C py + 52 1.094147 12 H s 50 -1.051059 11 H s + 7 0.932085 1 C px 15 0.866009 2 C s - Vector 28 Occ=0.000000D+00 E= 4.365566D-01 + Vector 28 Occ=0.000000D+00 E= 4.365654D-01 MO Center= 1.2D-01, 1.1D+00, -1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.126910 2 C py 45 -2.890754 10 C s - 47 2.833236 10 C py 15 2.208647 2 C s - 31 -1.051511 6 C px 7 0.791395 1 C px - 37 0.725570 8 H s 22 0.601565 4 H s - 30 0.552307 6 C s 52 -0.512606 12 H s + 17 3.126973 2 C py 45 -2.890931 10 C s + 47 2.833369 10 C py 15 2.208920 2 C s + 31 -1.051442 6 C px 7 0.791401 1 C px + 37 0.725534 8 H s 22 0.601548 4 H s + 30 0.552231 6 C s 52 -0.512610 12 H s - Vector 29 Occ=0.000000D+00 E= 6.458897D-01 + Vector 29 Occ=0.000000D+00 E= 6.458904D-01 MO Center= -8.4D-02, -6.6D-01, 7.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.661046 6 C px 8 0.521822 1 C py - 7 -0.498448 1 C px 27 -0.495534 6 C px - 3 0.435404 1 C px 21 -0.376295 4 H s - 15 0.361942 2 C s 36 -0.320589 8 H s - 4 -0.314491 1 C py 43 0.291673 10 C py + 31 0.661022 6 C px 8 0.521854 1 C py + 7 -0.498408 1 C px 27 -0.495528 6 C px + 3 0.435406 1 C px 21 -0.376289 4 H s + 15 0.361993 2 C s 36 -0.320590 8 H s + 4 -0.314498 1 C py 43 0.291657 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.834005D-01 + MO Center= -5.1D-01, -1.4D-01, -2.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.716899 1 C px 46 -0.593397 10 C px + 8 0.580606 1 C py 32 -0.569275 6 C py + 17 0.535021 2 C py 3 -0.488664 1 C px + 4 -0.431724 1 C py 28 0.394138 6 C py + 9 -0.389574 1 C pz 42 0.352764 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.205836D-01 + MO Center= -5.0D-01, 1.3D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.719166 1 C pz 7 0.581346 1 C px + 44 -0.560553 10 C pz 48 0.491952 10 C pz + 14 -0.452880 2 C pz 5 -0.400827 1 C pz + 17 0.400228 2 C py 19 0.372586 3 H s + 8 0.356627 1 C py 3 -0.334754 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.260783D-01 + MO Center= 6.2D-01, -1.7D-01, -5.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916390 2 C py 31 -0.892664 6 C px + 32 0.577395 6 C py 7 0.541519 1 C px + 28 -0.538991 6 C py 15 -0.526719 2 C s + 45 -0.493951 10 C s 27 0.483014 6 C px + 43 0.456987 10 C py 9 -0.372759 1 C pz + + Vector 33 Occ=0.000000D+00 E= 7.775271D-01 + MO Center= 4.6D-01, -6.6D-02, -4.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.060901 6 C pz 17 -0.793666 2 C py + 29 -0.645776 6 C pz 48 0.634469 10 C pz + 9 -0.521292 1 C pz 44 -0.487394 10 C pz + 45 0.456162 10 C s 18 -0.441651 2 C pz + 31 0.416748 6 C px 30 -0.344973 6 C s + + Vector 34 Occ=0.000000D+00 E= 8.063551D-01 + MO Center= 1.0D-01, 8.1D-03, -8.4D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.401333 2 C py 45 -0.938565 10 C s + 8 -0.805512 1 C py 9 -0.643817 1 C pz + 30 0.532078 6 C s 44 -0.517801 10 C pz + 6 0.454532 1 C s 46 0.455039 10 C px + 32 -0.403207 6 C py 43 0.402646 10 C py + + Vector 35 Occ=0.000000D+00 E= 8.257974D-01 + MO Center= 7.5D-01, 2.0D-02, 1.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.705222 6 C pz 39 0.642714 9 H s + 18 0.610937 2 C pz 48 -0.608225 10 C pz + 31 0.530575 6 C px 14 -0.458059 2 C pz + 44 0.453478 10 C pz 29 -0.436448 6 C pz + 34 -0.436950 7 H s 16 0.406851 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.618875D-01 + MO Center= -1.5D-01, 9.0D-01, 2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.830266 2 C px 17 -0.718975 2 C py + 49 0.660857 11 H s 31 0.625164 6 C px + 47 -0.565218 10 C py 13 0.488299 2 C py + 51 0.471204 12 H s 18 -0.433728 2 C pz + 30 -0.402655 6 C s 7 0.392036 1 C px + + Vector 37 Occ=0.000000D+00 E= 8.682890D-01 + MO Center= -1.2D-01, 2.4D-01, 8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.023467 2 C px 7 0.732640 1 C px + 47 0.538300 10 C py 8 0.527429 1 C py + 12 -0.528224 2 C px 18 -0.496122 2 C pz + 51 -0.472542 12 H s 31 0.429445 6 C px + 39 -0.421993 9 H s 43 -0.385248 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.160452D-01 + MO Center= -1.5D-01, -4.0D-01, -1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.218493 1 C pz 33 1.130852 6 C pz + 18 -1.113779 2 C pz 17 1.038043 2 C py + 8 -0.812094 1 C py 16 -0.741008 2 C px + 45 -0.723977 10 C s 39 0.701960 9 H s + 24 -0.694207 5 H s 30 0.612932 6 C s + + Vector 39 Occ=0.000000D+00 E= 9.824380D-01 + MO Center= 8.8D-01, -4.2D-02, -1.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.291150 2 C px 32 -1.268755 6 C py + 37 1.089088 8 H s 46 -0.996978 10 C px + 6 0.833632 1 C s 52 0.828921 12 H s + 35 -0.682687 7 H s 31 -0.607738 6 C px + 39 -0.601327 9 H s 33 0.521777 6 C pz + + Vector 40 Occ=0.000000D+00 E= 9.984640D-01 + MO Center= -6.1D-01, -6.2D-01, -2.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.307601 1 C py 17 -1.027811 2 C py + 22 -0.846938 4 H s 20 0.812005 3 H s + 45 0.765080 10 C s 4 -0.696956 1 C py + 7 -0.676077 1 C px 30 -0.588053 6 C s + 38 -0.537202 9 H s 19 -0.532458 3 H s + + Vector 41 Occ=0.000000D+00 E= 1.021174D+00 + MO Center= 4.2D-01, -6.4D-01, 3.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.985937 7 H s 34 -0.770106 7 H s + 32 0.657090 6 C py 18 -0.591745 2 C pz + 39 -0.594653 9 H s 16 -0.531505 2 C px + 8 -0.458722 1 C py 22 0.450978 4 H s + 17 -0.420676 2 C py 31 0.419040 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.062819D+00 + MO Center= -7.0D-02, 3.7D-01, 8.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.497654 10 C px 52 -1.150476 12 H s + 50 1.076611 11 H s 24 0.894961 5 H s + 42 -0.748374 10 C px 35 -0.707935 7 H s + 37 0.632906 8 H s 32 -0.586499 6 C py + 8 0.529207 1 C py 20 -0.482884 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.077365D+00 + MO Center= -5.3D-01, -4.0D-01, -2.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.105718 3 H s 46 0.751494 10 C px + 19 -0.728273 3 H s 24 -0.727451 5 H s + 52 -0.698590 12 H s 39 -0.681739 9 H s + 50 0.674609 11 H s 23 0.523342 5 H s + 9 0.516520 1 C pz 5 -0.489076 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.089077D+00 + MO Center= -8.9D-01, -4.1D-01, 2.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.883762 4 H s 46 -0.792488 10 C px + 22 -0.707695 4 H s 23 -0.571546 5 H s + 32 0.566128 6 C py 24 0.498205 5 H s + 16 -0.475999 2 C px 31 0.451867 6 C px + 8 -0.404425 1 C py 42 0.372994 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.131903D+00 + MO Center= -6.4D-01, -7.2D-01, 3.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.081050 6 C px 22 1.073564 4 H s + 17 -0.925124 2 C py 7 0.811199 1 C px + 6 -0.659155 1 C s 34 0.648331 7 H s + 21 -0.637879 4 H s 45 0.634721 10 C s + 3 -0.596337 1 C px 35 -0.592983 7 H s + + Vector 46 Occ=0.000000D+00 E= 1.139989D+00 + MO Center= 7.9D-01, 6.1D-01, -6.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.441133 10 C py 17 1.263495 2 C py + 50 -0.973047 11 H s 37 0.950954 8 H s + 31 -0.849392 6 C px 52 -0.786307 12 H s + 36 -0.706391 8 H s 43 -0.638278 10 C py + 32 0.597361 6 C py 35 0.522985 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.200459D+00 + MO Center= 4.4D-01, -2.3D-01, -9.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.119915 2 C py 45 -1.826224 10 C s + 47 1.172520 10 C py 30 1.067857 6 C s + 7 0.809910 1 C px 15 0.800288 2 C s + 13 -0.725857 2 C py 6 0.718063 1 C s + 32 -0.616158 6 C py 16 0.573112 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.451751D+00 + MO Center= -7.9D-02, 5.1D-01, -6.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.581351 10 C s 41 -1.278296 10 C s + 17 -1.191554 2 C py 11 -0.884830 2 C s + 16 -0.741270 2 C px 15 0.734436 2 C s + 52 -0.714772 12 H s 2 -0.637729 1 C s + 30 0.574893 6 C s 50 -0.563314 11 H s + + Vector 49 Occ=0.000000D+00 E= 1.491949D+00 + MO Center= 1.9D-02, 7.8D-01, -1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.123466 2 C px 46 -2.728921 10 C px + 30 -2.208214 6 C s 6 1.585863 1 C s + 50 -0.856734 11 H s 12 -0.792077 2 C px + 8 0.730258 1 C py 51 0.691367 12 H s + 45 0.679209 10 C s 32 -0.669871 6 C py + + Vector 50 Occ=0.000000D+00 E= 1.770931D+00 + MO Center= 1.7D-01, 2.1D-02, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.688020 1 C s 45 -2.460304 10 C s + 30 2.396102 6 C s 17 1.405591 2 C py + 26 -1.261283 6 C s 2 -1.152293 1 C s + 41 1.022745 10 C s 47 0.878186 10 C py + 22 -0.498878 4 H s 37 -0.495707 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.838966D+00 + MO Center= 4.2D-01, 1.9D-01, 7.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.055000 2 C s 45 -3.308694 10 C s + 30 -3.070632 6 C s 11 -1.652501 2 C s + 16 1.192502 2 C px 26 1.036574 6 C s + 47 1.033932 10 C py 17 0.997272 2 C py + 32 -0.865479 6 C py 41 0.816782 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.048806D+00 + MO Center= -4.1D-01, -6.1D-01, 2.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.633922 1 C s 30 -2.644337 6 C s + 16 2.397723 2 C px 15 -1.968379 2 C s + 2 -1.639651 1 C s 26 1.143865 6 C s + 7 0.856931 1 C px 11 0.777359 2 C s + 45 0.748932 10 C s 32 -0.584425 6 C py center of mass -------------- - x = 0.03611354 y = -0.01667428 z = 0.02042393 + x = 0.03611135 y = -0.01667323 z = 0.02041079 moments of inertia (a.u.) ------------------ - 191.198468598770 -7.934745247704 10.388135698304 - -7.934745247704 212.898479660975 16.103270365105 - 10.388135698304 16.103270365105 373.989534398403 + 191.198403220739 -7.935036433883 10.388361495768 + -7.935036433883 212.897330073776 16.101629845729 + 10.388361495768 16.101629845729 373.988900357817 Multipole analysis of the density --------------------------------- @@ -25206,19 +38953,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.033489 -0.454251 -0.454251 0.875012 - 1 0 1 0 -0.227302 0.673018 0.673018 -1.573338 - 1 0 0 1 0.050162 -0.226920 -0.226920 0.504001 + 1 1 0 0 -0.033482 -0.454219 -0.454219 0.874956 + 1 0 1 0 -0.227208 0.673052 0.673052 -1.573311 + 1 0 0 1 0.050244 -0.226711 -0.226711 0.503666 - 2 2 0 0 -18.956260 -74.068612 -74.068612 129.180964 - 2 1 1 0 0.364913 -2.731591 -2.731591 5.828096 - 2 1 0 1 0.153401 3.476799 3.476799 -6.800197 - 2 0 2 0 -20.070919 -66.498060 -66.498060 112.925201 - 2 0 1 1 -0.374894 4.693365 4.693365 -9.761624 - 2 0 0 2 -20.562093 -17.337431 -17.337431 14.112768 + 2 2 0 0 -18.956204 -74.068311 -74.068311 129.180417 + 2 1 1 0 0.364907 -2.731702 -2.731702 5.828312 + 2 1 0 1 0.153561 3.476890 3.476890 -6.800219 + 2 0 2 0 -20.070792 -66.497967 -66.497967 112.925142 + 2 0 1 1 -0.375085 4.692888 4.692888 -9.760861 + 2 0 0 2 -20.562107 -17.337384 -17.337384 14.112661 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -25239,28 +39047,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.402952 -1.292613 0.257434 -0.001295 -0.003417 -0.005392 - 2 C 0.060867 0.143769 0.082295 0.024809 -0.036347 -0.031384 - 3 H -2.794909 -2.313523 -1.483859 -0.000471 0.003556 0.006473 - 4 H -3.964167 -0.013929 0.607304 0.005272 -0.004524 -0.000494 - 5 H -2.348751 -2.677294 1.775085 -0.000734 0.004299 -0.005088 - 6 C 2.359755 -1.369770 0.030809 0.002475 0.001301 0.062955 - 7 H 2.491622 -2.755825 1.575765 0.004209 0.012350 0.021679 - 8 H 4.099001 -0.259770 -0.038209 0.002249 -0.002700 -0.001668 - 9 H 1.692125 -1.599686 -2.207750 -0.046243 0.043367 -0.042211 - 10 C 0.174292 2.627944 -0.263522 0.000401 -0.010363 -0.015376 - 11 H -1.436744 3.816014 0.045662 0.010309 -0.005879 0.010381 - 12 H 1.985062 3.574696 -0.412095 -0.000981 -0.001644 0.000126 + 1 C -2.402950 -1.292617 0.257416 -0.001296 -0.003420 -0.005398 + 2 C 0.060855 0.143793 0.082249 0.024802 -0.036322 -0.031392 + 3 H -2.794910 -2.313535 -1.483862 -0.000469 0.003559 0.006477 + 4 H -3.964157 -0.013932 0.607302 0.005273 -0.004523 -0.000493 + 5 H -2.348740 -2.677290 1.775092 -0.000735 0.004297 -0.005085 + 6 C 2.359745 -1.369783 0.030774 0.002471 0.001299 0.062928 + 7 H 2.491620 -2.755796 1.575814 0.004212 0.012344 0.021690 + 8 H 4.098997 -0.259775 -0.038211 0.002252 -0.002698 -0.001665 + 9 H 1.692114 -1.599678 -2.207733 -0.046241 0.043371 -0.042199 + 10 C 0.174301 2.627943 -0.263490 0.000402 -0.010378 -0.015369 + 11 H -1.436734 3.815997 0.045655 0.010312 -0.005883 0.010381 + 12 H 1.985061 3.574686 -0.412089 -0.000984 -0.001645 0.000125 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.31937303588433 + neb: final energy -156.31937355068101 neb: running bead 4 NWChem DFT Module @@ -25270,6 +39078,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -25286,9 +39104,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -25317,7 +39135,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -25329,320 +39147,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 164.4 - Time prior to 1st pass: 164.4 + Time after variat. SCF: 29.4 + Time prior to 1st pass: 29.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.955D+05 #integrals = 8.877D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2525201242 -2.78D+02 7.68D-04 8.74D-04 165.0 - d= 0,ls=0.0,diis 2 -156.2527111495 -1.91D-04 2.06D-04 3.39D-05 165.4 - d= 0,ls=0.0,diis 3 -156.2527059362 5.21D-06 1.50D-04 8.01D-05 165.6 - d= 0,ls=0.0,diis 4 -156.2527163900 -1.05D-05 3.15D-05 1.41D-06 165.9 - d= 0,ls=0.0,diis 5 -156.2527166043 -2.14D-07 7.56D-06 1.94D-07 166.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2527166284 -2.42D-08 2.20D-06 8.74D-09 166.5 - d= 0,ls=0.0,diis 7 -156.2527166297 -1.22D-09 1.62D-06 1.43D-09 166.8 + d= 0,ls=0.0,diis 1 -156.2525201701 -2.78D+02 7.68D-04 8.75D-04 29.5 + d= 0,ls=0.0,diis 2 -156.2527112253 -1.91D-04 2.10D-04 3.54D-05 29.5 + d= 0,ls=0.0,diis 3 -156.2527056548 5.57D-06 1.53D-04 8.41D-05 29.5 + d= 0,ls=0.0,diis 4 -156.2527166532 -1.10D-05 3.15D-05 1.40D-06 29.6 + d= 0,ls=0.0,diis 5 -156.2527168652 -2.12D-07 7.68D-06 2.00D-07 29.6 - Total DFT energy = -156.252716629662 - One electron energy = -448.399219766776 - Coulomb energy = 195.437901550666 - Exchange-Corr. energy = -24.571020197592 - Nuclear repulsion energy = 121.279621784040 + Total DFT energy = -156.252716865178 + One electron energy = -448.399010816413 + Coulomb energy = 195.437434197080 + Exchange-Corr. energy = -24.570979621543 + Nuclear repulsion energy = 121.279839375698 - Numeric. integr. density = 32.000023383599 + Numeric. integr. density = 32.000023399465 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007782D+01 + Vector 1 Occ=2.000000D+00 E=-1.013765D+01 + MO Center= 1.2D+00, -6.9D-01, 1.1D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.964311 6 C s 10 -0.205216 2 C s + 26 0.107532 6 C s 30 -0.085698 6 C s + 15 0.034155 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013639D+01 + MO Center= 1.0D-01, 1.1D-02, 5.1D-02, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.964571 2 C s 25 0.205413 6 C s + 11 0.110352 2 C s 15 -0.097756 2 C s + 45 0.032050 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011449D+01 + MO Center= -1.3D+00, -7.1D-01, 1.4D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986120 1 C s 2 0.112725 1 C s + 6 -0.095836 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.007781D+01 MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985495 10 C s + 40 0.985495 10 C s 41 0.107173 10 C s + 45 -0.082448 10 C s - Vector 5 Occ=2.000000D+00 E=-8.308343D-01 + Vector 5 Occ=2.000000D+00 E=-8.308427D-01 MO Center= 1.8D-01, -9.4D-02, -1.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.394323 2 C s 30 0.234983 6 C s - 6 0.188618 1 C s 10 -0.170188 2 C s - 11 0.167609 2 C s + 15 0.394328 2 C s 30 0.234984 6 C s + 6 0.188624 1 C s 10 -0.170188 2 C s + 11 0.167609 2 C s 45 0.142533 10 C s + 26 0.113290 6 C s 25 -0.112422 6 C s + 41 0.095724 10 C s 2 0.089131 1 C s - Vector 6 Occ=2.000000D+00 E=-7.009542D-01 + Vector 6 Occ=2.000000D+00 E=-7.009617D-01 MO Center= -5.9D-01, -5.8D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.552622 1 C s 30 -0.307116 6 C s - 1 -0.182025 1 C s 2 0.172467 1 C s - 12 -0.160184 2 C px + 6 0.552626 1 C s 30 -0.307116 6 C s + 1 -0.182025 1 C s 2 0.172468 1 C s + 12 -0.160188 2 C px 21 0.109348 4 H s + 19 0.106426 3 H s 25 0.105628 6 C s + 23 0.104266 5 H s 26 -0.102317 6 C s Vector 7 Occ=2.000000D+00 E=-6.688423D-01 MO Center= 3.3D-01, 4.5D-01, 2.7D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.416562 10 C s 30 -0.361984 6 C s - 13 0.209189 2 C py 41 0.174792 10 C s - 40 -0.169095 10 C s + 45 0.416549 10 C s 30 -0.361984 6 C s + 13 0.209196 2 C py 41 0.174794 10 C s + 40 -0.169096 10 C s 25 0.121123 6 C s + 26 -0.120046 6 C s 6 -0.116611 1 C s + 49 0.105388 11 H s 15 0.094890 2 C s - Vector 8 Occ=2.000000D+00 E=-5.282049D-01 + Vector 8 Occ=2.000000D+00 E=-5.282076D-01 MO Center= 4.6D-01, -2.4D-02, 9.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.458877 2 C s 30 -0.288811 6 C s - 45 -0.262046 10 C s 27 -0.190438 6 C px - 6 -0.173312 1 C s + 15 0.458866 2 C s 30 -0.288823 6 C s + 45 -0.262034 10 C s 27 -0.190446 6 C px + 6 -0.173317 1 C s 43 -0.145188 10 C py + 3 0.136752 1 C px 36 -0.125733 8 H s + 34 -0.121697 7 H s 10 -0.112374 2 C s - Vector 9 Occ=2.000000D+00 E=-4.723070D-01 + Vector 9 Occ=2.000000D+00 E=-4.723122D-01 MO Center= 1.7D-01, -3.4D-01, 3.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.179437 6 C pz 12 0.166815 2 C px - 28 0.162007 6 C py 34 -0.155622 7 H s - 42 0.151329 10 C px + 29 -0.179449 6 C pz 12 0.166812 2 C px + 28 0.161981 6 C py 34 -0.155614 7 H s + 42 0.151310 10 C px 3 -0.143149 1 C px + 33 -0.138039 6 C pz 16 0.137329 2 C px + 6 0.128736 1 C s 4 -0.125385 1 C py - Vector 10 Occ=2.000000D+00 E=-4.501386D-01 + Vector 10 Occ=2.000000D+00 E=-4.501397D-01 MO Center= 8.3D-02, 2.5D-01, 3.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.224750 10 C py 13 0.208789 2 C py - 27 0.202347 6 C px 45 -0.198381 10 C s - 4 0.179248 1 C py 17 0.160932 2 C py + 43 -0.224748 10 C py 13 0.208777 2 C py + 27 0.202334 6 C px 45 -0.198414 10 C s + 4 0.179252 1 C py 17 0.160931 2 C py + 36 0.137110 8 H s 51 -0.131388 12 H s + 31 0.129307 6 C px 8 0.127991 1 C py - Vector 11 Occ=2.000000D+00 E=-4.292136D-01 + Vector 11 Occ=2.000000D+00 E=-4.292200D-01 MO Center= -5.5D-01, -3.0D-01, 3.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.278808 1 C pz 9 0.210872 1 C pz - 23 0.162406 5 H s + 5 0.278805 1 C pz 9 0.210871 1 C pz + 23 0.162409 5 H s 42 0.144748 10 C px + 24 0.137391 5 H s 19 -0.136591 3 H s + 12 0.128761 2 C px 14 0.128407 2 C pz + 20 -0.124669 3 H s 39 -0.113663 9 H s - Vector 12 Occ=2.000000D+00 E=-3.876197D-01 + Vector 12 Occ=2.000000D+00 E=-3.876250D-01 MO Center= -2.8D-01, -1.1D-01, -7.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.198605 10 C py 5 0.186544 1 C pz - 29 -0.180980 6 C pz 13 -0.173813 2 C py - 19 -0.164412 3 H s 33 -0.164075 6 C pz - 4 0.156978 1 C py 20 -0.152066 3 H s - 9 0.151025 1 C pz + 43 0.198606 10 C py 5 0.186555 1 C pz + 29 -0.180979 6 C pz 13 -0.173805 2 C py + 19 -0.164424 3 H s 33 -0.164080 6 C pz + 4 0.157005 1 C py 20 -0.152072 3 H s + 9 0.151033 1 C pz 50 0.142359 11 H s - Vector 13 Occ=2.000000D+00 E=-3.732236D-01 + Vector 13 Occ=2.000000D+00 E=-3.732252D-01 MO Center= -3.7D-01, -2.9D-01, 2.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.214373 1 C py 3 0.201189 1 C px - 21 -0.199183 4 H s 27 0.199339 6 C px - 22 -0.186976 4 H s 8 -0.174662 1 C py - 7 0.162561 1 C px 42 -0.154289 10 C px - 23 0.151495 5 H s + 4 -0.214344 1 C py 3 0.201196 1 C px + 21 -0.199166 4 H s 27 0.199348 6 C px + 22 -0.186955 4 H s 8 -0.174643 1 C py + 7 0.162565 1 C px 42 -0.154300 10 C px + 23 0.151492 5 H s 36 0.148144 8 H s - Vector 14 Occ=2.000000D+00 E=-3.493209D-01 + Vector 14 Occ=2.000000D+00 E=-3.493257D-01 MO Center= 9.2D-02, 2.5D-01, 5.0D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.218246 1 C px 42 0.205861 10 C px - 12 -0.198509 2 C px 52 0.196318 12 H s - 51 0.173643 12 H s 7 0.167552 1 C px - 46 0.166343 10 C px 4 0.159859 1 C py - 13 -0.153910 2 C py 37 0.151113 8 H s + 3 0.218230 1 C px 42 0.205863 10 C px + 12 -0.198473 2 C px 52 0.196311 12 H s + 51 0.173642 12 H s 7 0.167536 1 C px + 46 0.166342 10 C px 4 0.159857 1 C py + 13 -0.153929 2 C py 37 0.151117 8 H s - Vector 15 Occ=2.000000D+00 E=-3.331559D-01 + Vector 15 Occ=2.000000D+00 E=-3.331567D-01 MO Center= 3.2D-01, -1.8D-01, -8.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.257317 6 C py 39 -0.206852 9 H s - 32 0.199101 6 C py 14 0.182827 2 C pz - 18 0.159450 2 C pz 12 0.157577 2 C px + 28 0.257324 6 C py 39 -0.206838 9 H s + 32 0.199116 6 C py 14 0.182818 2 C pz + 18 0.159442 2 C pz 12 0.157601 2 C px + 5 -0.146030 1 C pz 35 -0.144960 7 H s + 50 0.122484 11 H s 9 -0.121252 1 C pz - Vector 16 Occ=2.000000D+00 E=-1.924343D-01 + Vector 16 Occ=2.000000D+00 E=-1.924353D-01 MO Center= 3.6D-01, 4.5D-01, -2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.403788 10 C pz 44 0.344539 10 C pz - 18 0.269411 2 C pz 39 0.248219 9 H s - 33 -0.241746 6 C pz 14 0.209780 2 C pz - 29 -0.182062 6 C pz 32 -0.155654 6 C py + 48 0.403778 10 C pz 44 0.344534 10 C pz + 18 0.269432 2 C pz 39 0.248204 9 H s + 33 -0.241745 6 C pz 14 0.209794 2 C pz + 29 -0.182059 6 C pz 32 -0.155660 6 C py + 28 -0.145594 6 C py 15 -0.117050 2 C s - Vector 17 Occ=0.000000D+00 E= 9.628970D-03 + Vector 17 Occ=0.000000D+00 E= 9.624799D-03 MO Center= 8.8D-01, -7.1D-01, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.032768 9 H s 30 -0.654719 6 C s - 33 0.497389 6 C pz 32 0.289844 6 C py - 35 0.273353 7 H s 29 0.262883 6 C pz - 38 0.229036 9 H s 20 0.212110 3 H s - 6 -0.204718 1 C s 15 -0.159882 2 C s + 39 1.032742 9 H s 30 -0.654832 6 C s + 33 0.497387 6 C pz 32 0.289875 6 C py + 35 0.273433 7 H s 29 0.262879 6 C pz + 38 0.229035 9 H s 20 0.212055 3 H s + 6 -0.204703 1 C s 15 -0.159855 2 C s - Vector 18 Occ=0.000000D+00 E= 3.975097D-02 - MO Center= 3.4D-02, 3.9D-01, -1.6D-01, r^2= 2.8D+00 + Vector 18 Occ=0.000000D+00 E= 3.975044D-02 + MO Center= 3.3D-02, 3.9D-01, -1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.697316 2 C pz 48 -0.582552 10 C pz - 20 0.396683 3 H s 14 0.381280 2 C pz - 30 0.293720 6 C s 44 -0.292263 10 C pz - 39 0.263156 9 H s 45 0.257274 10 C s - 35 -0.241770 7 H s 24 -0.161967 5 H s + 18 0.697335 2 C pz 48 -0.582569 10 C pz + 20 0.396728 3 H s 14 0.381288 2 C pz + 30 0.293610 6 C s 44 -0.292267 10 C pz + 39 0.263383 9 H s 45 0.257201 10 C s + 35 -0.241724 7 H s 24 -0.161959 5 H s - Vector 19 Occ=0.000000D+00 E= 1.334674D-01 - MO Center= -1.0D-03, -5.7D-02, 1.8D-01, r^2= 6.2D+00 + Vector 19 Occ=0.000000D+00 E= 1.334670D-01 + MO Center= -9.8D-04, -5.7D-02, 1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.404670 1 C s 37 -0.937020 8 H s - 22 -0.875873 4 H s 30 0.735838 6 C s - 24 -0.686724 5 H s 52 -0.657208 12 H s - 45 0.560087 10 C s 31 0.545835 6 C px - 20 -0.494123 3 H s 47 0.490785 10 C py + 6 1.404725 1 C s 37 -0.937102 8 H s + 22 -0.875869 4 H s 30 0.735858 6 C s + 24 -0.686785 5 H s 52 -0.657130 12 H s + 45 0.559959 10 C s 31 0.545871 6 C px + 20 -0.494129 3 H s 47 0.490725 10 C py - Vector 20 Occ=0.000000D+00 E= 1.633541D-01 + Vector 20 Occ=0.000000D+00 E= 1.633467D-01 MO Center= 5.0D-01, -8.4D-01, 4.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.203684 7 H s 24 0.897047 5 H s - 37 -0.826690 8 H s 8 0.716295 1 C py - 33 -0.702993 6 C pz 32 0.695580 6 C py - 22 -0.350499 4 H s 52 -0.345132 12 H s - 39 -0.330601 9 H s 20 0.278156 3 H s + 35 1.203624 7 H s 24 0.897301 5 H s + 37 -0.826614 8 H s 8 0.716391 1 C py + 33 -0.703018 6 C pz 32 0.695583 6 C py + 22 -0.350740 4 H s 52 -0.344833 12 H s + 39 -0.330660 9 H s 20 0.278075 3 H s - Vector 21 Occ=0.000000D+00 E= 1.722164D-01 + Vector 21 Occ=0.000000D+00 E= 1.722174D-01 MO Center= -7.7D-01, 3.0D-01, 2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.055911 4 H s 50 0.903866 11 H s - 24 -0.851988 5 H s 7 0.813486 1 C px - 52 -0.743527 12 H s 46 0.708283 10 C px - 8 -0.502911 1 C py 31 0.328766 6 C px - 37 -0.285569 8 H s 16 0.275889 2 C px + 22 1.055846 4 H s 50 0.903887 11 H s + 24 -0.851803 5 H s 7 0.813600 1 C px + 52 -0.743499 12 H s 46 0.708248 10 C px + 8 -0.502732 1 C py 31 0.328807 6 C px + 37 -0.285781 8 H s 16 0.275996 2 C px - Vector 22 Occ=0.000000D+00 E= 1.824057D-01 + Vector 22 Occ=0.000000D+00 E= 1.824000D-01 MO Center= -2.3D-02, -8.8D-01, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.734037 1 C s 30 -1.245219 6 C s - 35 1.057147 7 H s 20 -1.019440 3 H s - 37 0.730188 8 H s 24 -0.723106 5 H s - 22 -0.558016 4 H s 33 -0.506601 6 C pz - 31 -0.341119 6 C px 45 -0.290258 10 C s + 6 1.733908 1 C s 30 -1.245326 6 C s + 35 1.057223 7 H s 20 -1.019361 3 H s + 37 0.730313 8 H s 24 -0.723044 5 H s + 22 -0.558059 4 H s 33 -0.506672 6 C pz + 31 -0.341177 6 C px 45 -0.290040 10 C s - Vector 23 Occ=0.000000D+00 E= 2.047182D-01 + Vector 23 Occ=0.000000D+00 E= 2.047215D-01 MO Center= 3.8D-01, 5.9D-01, -7.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.522586 10 C s 30 -1.356166 6 C s - 52 -1.015646 12 H s 50 -0.958544 11 H s - 37 0.796905 8 H s 20 0.769173 3 H s - 15 0.663533 2 C s 6 -0.589468 1 C s - 35 0.578895 7 H s 17 -0.529985 2 C py + 45 1.521592 10 C s 30 -1.356044 6 C s + 52 -1.015171 12 H s 50 -0.958021 11 H s + 37 0.796656 8 H s 20 0.770487 3 H s + 15 0.664201 2 C s 6 -0.589507 1 C s + 35 0.578832 7 H s 17 -0.529940 2 C py - Vector 24 Occ=0.000000D+00 E= 2.108543D-01 + Vector 24 Occ=0.000000D+00 E= 2.108560D-01 MO Center= -9.8D-01, -2.8D-01, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.309143 3 H s 45 -1.182188 10 C s - 9 1.172252 1 C pz 24 -0.842775 5 H s - 22 -0.809519 4 H s 52 0.657210 12 H s - 50 0.592132 11 H s 15 0.500326 2 C s - 18 -0.398531 2 C pz 5 0.307039 1 C pz + 20 1.308473 3 H s 45 -1.183631 10 C s + 9 1.171782 1 C pz 24 -0.842604 5 H s + 22 -0.809383 4 H s 52 0.658258 12 H s + 50 0.592952 11 H s 15 0.499651 2 C s + 18 -0.398408 2 C pz 5 0.306924 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.452922D-01 + Vector 25 Occ=0.000000D+00 E= 2.452924D-01 MO Center= -1.1D-02, 3.0D-01, 2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.975991 11 H s 22 -0.923980 4 H s - 37 0.899753 8 H s 8 0.871942 1 C py - 35 -0.837126 7 H s 52 -0.814717 12 H s - 32 -0.766149 6 C py 46 0.746428 10 C px - 24 0.692161 5 H s 6 0.595791 1 C s + 50 0.976020 11 H s 22 -0.924020 4 H s + 37 0.899691 8 H s 8 0.872045 1 C py + 35 -0.836992 7 H s 52 -0.814701 12 H s + 32 -0.766069 6 C py 46 0.746387 10 C px + 24 0.691972 5 H s 6 0.596179 1 C s - Vector 26 Occ=0.000000D+00 E= 2.632431D-01 + Vector 26 Occ=0.000000D+00 E= 2.632412D-01 MO Center= -3.6D-01, -2.2D-01, 1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.906209 2 C s 6 -1.170020 1 C s - 7 -1.139262 1 C px 31 0.958088 6 C px - 30 -0.902480 6 C s 45 -0.791158 10 C s - 50 0.705366 11 H s 17 -0.638211 2 C py - 8 -0.495216 1 C py 46 0.493858 10 C px + 15 2.906106 2 C s 6 -1.169842 1 C s + 7 -1.139221 1 C px 31 0.958089 6 C px + 30 -0.902568 6 C s 45 -0.791270 10 C s + 50 0.705661 11 H s 17 -0.638214 2 C py + 8 -0.495078 1 C py 46 0.493985 10 C px - Vector 27 Occ=0.000000D+00 E= 3.607667D-01 + Vector 27 Occ=0.000000D+00 E= 3.607652D-01 MO Center= 4.5D-01, 2.0D-02, 1.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.580363 2 C px 30 -1.771805 6 C s - 15 1.372169 2 C s 46 -1.360954 10 C px - 31 1.257489 6 C px 32 -1.246993 6 C py - 6 1.055977 1 C s 52 1.015375 12 H s - 50 -0.970961 11 H s 7 0.897864 1 C px + 16 2.580335 2 C px 30 -1.771772 6 C s + 15 1.372021 2 C s 46 -1.361041 10 C px + 31 1.257474 6 C px 32 -1.246930 6 C py + 6 1.055986 1 C s 52 1.015485 12 H s + 50 -0.971063 11 H s 7 0.897862 1 C px - Vector 28 Occ=0.000000D+00 E= 4.316227D-01 + Vector 28 Occ=0.000000D+00 E= 4.316264D-01 MO Center= 1.7D-01, 9.6D-01, -1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.068869 2 C py 45 -2.750618 10 C s - 47 2.672956 10 C py 15 1.902906 2 C s - 31 -1.214940 6 C px 37 0.779361 8 H s - 7 0.734576 1 C px 30 0.727072 6 C s - 18 -0.601939 2 C pz 22 0.569808 4 H s + 17 3.068872 2 C py 45 -2.750611 10 C s + 47 2.672987 10 C py 15 1.902976 2 C s + 31 -1.214868 6 C px 37 0.779327 8 H s + 7 0.734601 1 C px 30 0.727005 6 C s + 18 -0.601863 2 C pz 22 0.569811 4 H s - Vector 29 Occ=0.000000D+00 E= 6.449049D-01 + Vector 29 Occ=0.000000D+00 E= 6.449026D-01 MO Center= -1.5D-01, -5.9D-01, 1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.593511 6 C px 8 0.512356 1 C py - 27 -0.499163 6 C px 7 -0.479399 1 C px - 3 0.412935 1 C px 21 -0.387026 4 H s - 4 -0.329684 1 C py 43 0.316317 10 C py - 23 0.294585 5 H s 36 -0.288623 8 H s + 31 0.593525 6 C px 8 0.512386 1 C py + 27 -0.499178 6 C px 7 -0.479402 1 C px + 3 0.412954 1 C px 21 -0.387018 4 H s + 4 -0.329686 1 C py 43 0.316288 10 C py + 23 0.294580 5 H s 36 -0.288623 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.770787D-01 + MO Center= -4.6D-01, -2.2D-01, -6.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.690090 1 C px 32 -0.602145 6 C py + 46 -0.540461 10 C px 9 -0.513482 1 C pz + 3 -0.490567 1 C px 17 0.475124 2 C py + 8 0.472672 1 C py 28 0.410081 6 C py + 4 -0.375437 1 C py 42 0.351980 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.188280D-01 + MO Center= -3.6D-01, -2.1D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.747635 1 C px 9 0.582054 1 C pz + 17 0.525541 2 C py 8 0.484275 1 C py + 15 -0.473406 2 C s 3 -0.433226 1 C px + 14 -0.384735 2 C pz 44 -0.385690 10 C pz + 31 -0.361795 6 C px 28 -0.358824 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.393749D-01 + MO Center= 3.5D-01, -3.0D-01, 3.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.712376 6 C px 9 0.667334 1 C pz + 32 -0.502490 6 C py 17 -0.488691 2 C py + 28 0.479986 6 C py 27 -0.426981 6 C px + 5 -0.376519 1 C pz 15 0.369895 2 C s + 14 -0.351226 2 C pz 43 -0.331314 10 C py + + Vector 33 Occ=0.000000D+00 E= 7.773160D-01 + MO Center= 6.4D-01, -2.2D-01, -3.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.072341 9 H s 18 0.693886 2 C pz + 38 -0.660635 9 H s 17 0.580382 2 C py + 8 -0.575397 1 C py 33 0.534848 6 C pz + 46 0.499195 10 C px 14 -0.461587 2 C pz + 9 -0.441368 1 C pz 48 -0.383609 10 C pz + + Vector 34 Occ=0.000000D+00 E= 7.934836D-01 + MO Center= 5.5D-01, 2.6D-01, -2.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.990876 6 C pz 48 0.797454 10 C pz + 17 -0.706823 2 C py 44 -0.625822 10 C pz + 29 -0.622216 6 C pz 31 0.457013 6 C px + 18 -0.453772 2 C pz 45 0.405932 10 C s + 15 0.337457 2 C s 43 -0.305079 10 C py + + Vector 35 Occ=0.000000D+00 E= 8.006531D-01 + MO Center= 2.7D-01, 2.5D-01, -1.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.147361 2 C py 45 -0.755629 10 C s + 44 -0.657483 10 C pz 8 -0.570095 1 C py + 33 -0.569204 6 C pz 48 0.485718 10 C pz + 9 -0.480220 1 C pz 29 0.422679 6 C pz + 31 -0.391381 6 C px 43 0.374431 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.581770D-01 + MO Center= -4.8D-02, 1.6D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.289061 2 C px 31 0.819735 6 C px + 12 -0.663969 2 C px 7 0.617355 1 C px + 17 -0.540899 2 C py 49 0.483643 11 H s + 8 0.448595 1 C py 30 -0.437644 6 C s + 47 -0.368105 10 C py 39 -0.359116 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.698601D-01 + MO Center= 6.7D-02, 7.9D-01, -3.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.802692 2 C px 47 0.788802 10 C py + 51 -0.600323 12 H s 7 0.537500 1 C px + 13 -0.520878 2 C py 43 -0.490167 10 C py + 8 0.462164 1 C py 17 0.452623 2 C py + 49 -0.408595 11 H s 12 -0.401259 2 C px + + Vector 38 Occ=0.000000D+00 E= 9.077983D-01 + MO Center= -1.8D-01, -4.3D-01, -2.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.158531 2 C py 9 1.135610 1 C pz + 18 -1.086927 2 C pz 16 -0.866740 2 C px + 45 -0.840267 10 C s 8 -0.820432 1 C py + 33 0.733658 6 C pz 30 0.724590 6 C s + 24 -0.686241 5 H s 35 -0.638962 7 H s + + Vector 39 Occ=0.000000D+00 E= 9.737280D-01 + MO Center= 5.3D-01, -1.0D-01, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.032603 2 C py 32 -0.879450 6 C py + 37 0.879547 8 H s 45 -0.843720 10 C s + 46 -0.741992 10 C px 6 0.725021 1 C s + 16 0.696296 2 C px 18 -0.667292 2 C pz + 39 -0.629750 9 H s 33 0.609578 6 C pz + + Vector 40 Occ=0.000000D+00 E= 9.973106D-01 + MO Center= -2.8D-01, -4.7D-01, -9.7D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.371864 1 C py 16 1.037280 2 C px + 32 -0.940027 6 C py 22 -0.910613 4 H s + 30 -0.810036 6 C s 20 0.738618 3 H s + 37 0.666683 8 H s 35 -0.626135 7 H s + 4 -0.610917 1 C py 7 -0.606818 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.032225D+00 + MO Center= 1.7D-01, -4.2D-01, 1.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.978402 7 H s 46 0.837511 10 C px + 16 -0.741957 2 C px 32 0.737281 6 C py + 20 0.657831 3 H s 34 -0.619153 7 H s + 17 -0.615976 2 C py 18 -0.611253 2 C pz + 50 0.588360 11 H s 6 -0.579841 1 C s + + Vector 42 Occ=0.000000D+00 E= 1.063718D+00 + MO Center= -5.0D-01, -1.7D-01, 7.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.292703 10 C px 24 1.077413 5 H s + 50 0.919620 11 H s 52 -0.909162 12 H s + 20 -0.773635 3 H s 35 -0.622248 7 H s + 42 -0.622672 10 C px 9 -0.602153 1 C pz + 23 -0.563857 5 H s 19 0.554013 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.083087D+00 + MO Center= -1.6D-01, 2.3D-01, -1.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.069039 10 C px 52 -1.072260 12 H s + 50 0.815480 11 H s 20 0.807529 3 H s + 42 -0.607902 10 C px 37 0.593270 8 H s + 23 0.562480 5 H s 24 -0.551226 5 H s + 19 -0.517862 3 H s 51 0.492401 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.092955D+00 + MO Center= -1.0D+00, -3.5D-01, 1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.927898 4 H s 22 -0.804838 4 H s + 46 -0.738560 10 C px 23 -0.532663 5 H s + 32 0.521428 6 C py 24 0.407152 5 H s + 30 0.372854 6 C s 20 0.366418 3 H s + 16 -0.360336 2 C px 31 0.358215 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.136691D+00 + MO Center= 4.6D-01, -5.7D-01, 2.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.380547 6 C px 17 -1.174934 2 C py + 16 1.022201 2 C px 37 -0.970085 8 H s + 35 -0.865890 7 H s 47 -0.757520 10 C py + 34 0.623738 7 H s 22 0.564645 4 H s + 18 0.530711 2 C pz 45 0.531013 10 C s + + Vector 46 Occ=0.000000D+00 E= 1.141339D+00 + MO Center= -2.0D-01, 3.0D-01, 3.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.174687 10 C py 50 -0.919870 11 H s + 22 0.896251 4 H s 7 0.752345 1 C px + 52 -0.670308 12 H s 32 0.665017 6 C py + 17 0.599565 2 C py 43 -0.594711 10 C py + 36 -0.568672 8 H s 21 -0.510260 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.209075D+00 + MO Center= 5.2D-01, -1.3D-01, -5.4D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.325138 2 C py 45 -1.952638 10 C s + 47 1.197263 10 C py 6 0.959824 1 C s + 32 -0.935562 6 C py 15 0.914961 2 C s + 30 0.891058 6 C s 13 -0.734066 2 C py + 16 0.720027 2 C px 31 -0.716078 6 C px + + Vector 48 Occ=0.000000D+00 E= 1.468948D+00 + MO Center= -1.3D-01, 3.6D-01, -1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.763033 2 C px 30 -1.855209 6 C s + 45 -1.810918 10 C s 46 -1.623105 10 C px + 41 0.842968 10 C s 17 0.823693 2 C py + 52 0.791476 12 H s 11 0.710974 2 C s + 2 0.651553 1 C s 7 0.642160 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.507811D+00 + MO Center= 8.3D-03, 8.4D-01, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.977138 2 C px 45 2.400946 10 C s + 46 -1.943627 10 C px 6 1.703350 1 C s + 30 -1.609270 6 C s 17 -1.175750 2 C py + 41 -1.135442 10 C s 50 -1.004478 11 H s + 31 0.578263 6 C px 12 -0.554320 2 C px + + Vector 50 Occ=0.000000D+00 E= 1.713256D+00 + MO Center= 8.7D-01, -3.1D-01, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.778047 6 C s 15 -2.060676 2 C s + 26 -1.722057 6 C s 6 1.472911 1 C s + 45 -0.986191 10 C s 17 0.917674 2 C py + 32 0.767952 6 C py 37 -0.675416 8 H s + 41 0.595307 10 C s 11 0.571310 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.848497D+00 + MO Center= -1.4D-01, 1.6D-01, -3.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -3.460377 10 C s 15 3.401181 2 C s + 6 2.883093 1 C s 30 -2.174569 6 C s + 16 2.095614 2 C px 17 1.362102 2 C py + 11 -1.201247 2 C s 2 -1.188749 1 C s + 47 1.159912 10 C py 41 1.041175 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.058143D+00 + MO Center= -4.4D-01, -3.9D-01, -5.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.192733 1 C s 15 -3.801414 2 C s + 45 1.569614 10 C s 2 -1.492583 1 C s + 11 1.387001 2 C s 16 1.282225 2 C px + 30 -0.813154 6 C s 7 0.791556 1 C px + 26 0.670215 6 C s 47 -0.630891 10 C py center of mass -------------- - x = 0.05637898 y = -0.04990073 z = 0.02972687 + x = 0.05637561 y = -0.04990142 z = 0.02970985 moments of inertia (a.u.) ------------------ - 189.309356219208 -11.221408825207 5.155068814021 - -11.221408825207 214.234829462372 25.966494516284 - 5.155068814021 25.966494516284 367.495976944991 + 189.309741826096 -11.221958829612 5.155725475366 + -11.221958829612 214.232743541855 25.964986818673 + 5.155725475366 25.964986818673 367.495452740827 Multipole analysis of the density --------------------------------- @@ -25651,19 +39722,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.039189 -0.715496 -0.715496 1.391804 - 1 0 1 0 -0.323219 1.048716 1.048716 -2.420650 - 1 0 0 1 0.088178 -0.326529 -0.326529 0.741236 + 1 1 0 0 -0.039254 -0.715486 -0.715486 1.391718 + 1 0 1 0 -0.322975 1.048846 1.048846 -2.420668 + 1 0 0 1 0.088167 -0.326318 -0.326318 0.740802 - 2 2 0 0 -18.989585 -73.391835 -73.391835 127.794086 - 2 1 1 0 0.447899 -3.872487 -3.872487 8.192872 - 2 1 0 1 0.256646 1.942813 1.942813 -3.628980 - 2 0 2 0 -20.587561 -65.164520 -65.164520 109.741479 - 2 0 1 1 -0.458754 7.684533 7.684533 -15.827820 - 2 0 0 2 -20.548110 -18.367297 -18.367297 16.186484 + 2 2 0 0 -18.989521 -73.391347 -73.391347 127.793172 + 2 1 1 0 0.448013 -3.872610 -3.872610 8.193233 + 2 1 0 1 0.256749 1.942986 1.942986 -3.629223 + 2 0 2 0 -20.587157 -65.164438 -65.164438 109.741719 + 2 0 1 1 -0.458944 7.684091 7.684091 -15.827126 + 2 0 0 2 -20.547976 -18.367087 -18.367087 16.186198 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -25684,28 +39816,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.378743 -1.338823 0.272063 -0.000692 -0.003873 -0.006569 - 2 C 0.094146 0.083164 0.091319 0.036958 -0.049983 -0.028058 - 3 H -2.818097 -2.275859 -1.496093 0.000456 0.004673 0.008161 - 4 H -3.913018 -0.060265 0.702881 0.006162 -0.005985 -0.001168 - 5 H -2.315433 -2.780461 1.727349 -0.001254 0.005488 -0.006290 - 6 C 2.376096 -1.364810 0.205016 -0.010726 0.005575 0.067237 - 7 H 2.468540 -2.806639 1.685849 0.004135 0.015662 0.021709 - 8 H 4.119180 -0.274789 0.134612 0.002050 -0.002847 -0.001305 - 9 H 1.415467 -1.112979 -2.351743 -0.052081 0.054352 -0.045695 - 10 C 0.203821 2.560336 -0.413935 0.002368 -0.014477 -0.021343 - 11 H -1.366422 3.770556 -0.037285 0.013705 -0.006410 0.012908 - 12 H 2.029664 3.480582 -0.551115 -0.001082 -0.002175 0.000413 + 1 C -2.378741 -1.338826 0.272044 -0.000691 -0.003874 -0.006573 + 2 C 0.094133 0.083164 0.091273 0.036953 -0.049988 -0.028062 + 3 H -2.818095 -2.275867 -1.496094 0.000458 0.004676 0.008165 + 4 H -3.913005 -0.060269 0.702880 0.006162 -0.005984 -0.001167 + 5 H -2.315421 -2.780458 1.727356 -0.001256 0.005486 -0.006288 + 6 C 2.376077 -1.364825 0.204968 -0.010734 0.005580 0.067219 + 7 H 2.468537 -2.806607 1.685904 0.004137 0.015657 0.021716 + 8 H 4.119177 -0.274788 0.134612 0.002055 -0.002845 -0.001303 + 9 H 1.415453 -1.112960 -2.351716 -0.052078 0.054352 -0.045687 + 10 C 0.203835 2.560351 -0.413909 0.002371 -0.014468 -0.021341 + 11 H -1.366406 3.770532 -0.037289 0.013710 -0.006414 0.012908 + 12 H 2.029659 3.480565 -0.551111 -0.001087 -0.002177 0.000413 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.25271662966199 + neb: final energy -156.25271686517817 neb: running bead 5 NWChem DFT Module @@ -25715,6 +39847,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -25731,9 +39873,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -25762,7 +39904,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -25774,317 +39916,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 167.5 - Time prior to 1st pass: 167.5 + Time after variat. SCF: 29.9 + Time prior to 1st pass: 29.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.959D+05 #integrals = 8.899D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1913611051 -2.77D+02 4.11D-04 3.56D-04 168.3 - d= 0,ls=0.0,diis 2 -156.1914185938 -5.75D-05 2.40D-04 2.87D-05 168.6 - d= 0,ls=0.0,diis 3 -156.1914081288 1.05D-05 2.14D-04 9.84D-05 168.9 - d= 0,ls=0.0,diis 4 -156.1914217389 -1.36D-05 6.23D-05 7.21D-06 169.2 - d= 0,ls=0.0,diis 5 -156.1914229830 -1.24D-06 1.03D-05 1.95D-07 169.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1914230034 -2.05D-08 4.10D-06 4.48D-08 169.8 - d= 0,ls=0.0,diis 7 -156.1914230098 -6.33D-09 6.19D-06 9.44D-09 170.1 + d= 0,ls=0.0,diis 1 -156.1913632319 -2.77D+02 4.11D-04 3.60D-04 29.9 + d= 0,ls=0.0,diis 2 -156.1914199435 -5.67D-05 2.87D-04 3.66D-05 30.0 + d= 0,ls=0.0,diis 3 -156.1914044222 1.55D-05 2.45D-04 1.38D-04 30.0 + d= 0,ls=0.0,diis 4 -156.1914244463 -2.00D-05 5.85D-05 6.20D-06 30.0 + d= 0,ls=0.0,diis 5 -156.1914255110 -1.06D-06 1.06D-05 1.88D-07 30.1 + d= 0,ls=0.0,diis 6 -156.1914255310 -2.00D-08 4.12D-06 4.55D-08 30.1 - Total DFT energy = -156.191423009752 - One electron energy = -448.239368951158 - Coulomb energy = 195.349979975518 - Exchange-Corr. energy = -24.556276635540 - Nuclear repulsion energy = 121.254242601428 + Total DFT energy = -156.191425530957 + One electron energy = -448.239376439799 + Coulomb energy = 195.349875513833 + Exchange-Corr. energy = -24.556266166113 + Nuclear repulsion energy = 121.254341561122 - Numeric. integr. density = 31.999992914018 + Numeric. integr. density = 31.999992916598 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007545D+01 + Vector 1 Occ=2.000000D+00 E=-1.015912D+01 + MO Center= 7.5D-02, 5.0D-04, 3.7D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986541 2 C s 11 0.114730 2 C s + 15 -0.109542 2 C s 45 0.031496 10 C s + 30 0.027300 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012046D+01 + MO Center= -1.2D+00, -7.3D-01, 1.5D-01, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.980964 1 C s 2 0.112363 1 C s + 25 -0.102738 6 C s 6 -0.096120 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011842D+01 + MO Center= 1.2D+00, -7.2D-01, 2.1D-01, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.980336 6 C s 26 0.107310 6 C s + 1 0.102280 1 C s 30 -0.078600 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.007544D+01 MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985576 10 C s + 40 0.985576 10 C s 41 0.107475 10 C s + 45 -0.081650 10 C s - Vector 5 Occ=2.000000D+00 E=-8.390160D-01 + Vector 5 Occ=2.000000D+00 E=-8.390186D-01 MO Center= 1.4D-01, -8.9D-02, -3.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.449771 2 C s 6 0.194595 1 C s - 10 -0.176573 2 C s 30 0.174526 6 C s - 11 0.169434 2 C s + 15 0.449759 2 C s 6 0.194587 1 C s + 10 -0.176570 2 C s 30 0.174562 6 C s + 11 0.169430 2 C s 45 0.128020 10 C s + 26 0.106471 6 C s 25 -0.101848 6 C s + 41 0.093826 10 C s 2 0.090991 1 C s - Vector 6 Occ=2.000000D+00 E=-7.049647D-01 + Vector 6 Occ=2.000000D+00 E=-7.049678D-01 MO Center= -6.8D-01, -5.4D-01, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558827 1 C s 30 -0.229535 6 C s + 6 0.558821 1 C s 30 -0.229599 6 C s 1 -0.184946 1 C s 2 0.175821 1 C s - 12 -0.160981 2 C px + 12 -0.160986 2 C px 45 -0.113919 10 C s + 19 0.110526 3 H s 21 0.110222 4 H s + 23 0.107816 5 H s 25 0.087896 6 C s - Vector 7 Occ=2.000000D+00 E=-6.637859D-01 + Vector 7 Occ=2.000000D+00 E=-6.637931D-01 MO Center= 4.6D-01, 3.2D-01, 4.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.397810 10 C s 30 0.387706 6 C s - 13 -0.207228 2 C py 41 -0.162360 10 C s - 40 0.159198 10 C s + 45 -0.397804 10 C s 30 0.387703 6 C s + 13 -0.207229 2 C py 41 -0.162367 10 C s + 40 0.159204 10 C s 26 0.138956 6 C s + 25 -0.137800 6 C s 49 -0.102017 11 H s + 34 0.100884 7 H s 51 -0.084352 12 H s - Vector 8 Occ=2.000000D+00 E=-5.310815D-01 + Vector 8 Occ=2.000000D+00 E=-5.310907D-01 MO Center= 4.3D-01, 1.7D-02, 9.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.478189 2 C s 30 -0.312559 6 C s - 45 -0.294701 10 C s 6 -0.169634 1 C s - 27 -0.165191 6 C px + 15 0.478170 2 C s 30 -0.312543 6 C s + 45 -0.294705 10 C s 6 -0.169630 1 C s + 27 -0.165221 6 C px 43 -0.138199 10 C py + 3 0.135507 1 C px 36 -0.120798 8 H s + 34 -0.119026 7 H s 10 -0.106679 2 C s - Vector 9 Occ=2.000000D+00 E=-4.757075D-01 - MO Center= -1.2D-02, -2.9D-01, -5.1D-03, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.757126D-01 + MO Center= -1.2D-02, -2.9D-01, -5.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.174624 2 C px 3 0.162765 1 C px - 16 -0.160938 2 C px + 12 -0.174619 2 C px 3 0.162772 1 C px + 16 -0.160931 2 C px 42 -0.145522 10 C px + 28 -0.144066 6 C py 29 0.143702 6 C pz + 6 -0.137537 1 C s 14 0.137440 2 C pz + 19 -0.132774 3 H s 34 0.127618 7 H s - Vector 10 Occ=2.000000D+00 E=-4.497543D-01 - MO Center= 4.2D-03, 7.3D-02, 8.8D-02, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.497576D-01 + MO Center= 4.3D-03, 7.4D-02, 8.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.208707 1 C py 27 0.201034 6 C px - 45 -0.190973 10 C s 43 -0.189874 10 C py - 13 0.187280 2 C py 17 0.151864 2 C py + 4 0.208715 1 C py 27 0.201042 6 C px + 45 -0.190991 10 C s 43 -0.189874 10 C py + 13 0.187259 2 C py 17 0.151845 2 C py + 8 0.147497 1 C py 51 -0.133815 12 H s + 23 -0.128361 5 H s 36 0.127951 8 H s - Vector 11 Occ=2.000000D+00 E=-4.341366D-01 + Vector 11 Occ=2.000000D+00 E=-4.341391D-01 MO Center= -6.0D-01, -4.2D-01, 4.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.288752 1 C pz 9 0.221153 1 C pz - 19 -0.159023 3 H s + 5 0.288760 1 C pz 9 0.221154 1 C pz + 19 -0.159036 3 H s 28 0.145140 6 C py + 20 -0.142685 3 H s 23 0.127922 5 H s + 14 0.126464 2 C pz 12 0.121575 2 C px + 18 0.102720 2 C pz 24 0.101661 5 H s - Vector 12 Occ=2.000000D+00 E=-3.787359D-01 + Vector 12 Occ=2.000000D+00 E=-3.787385D-01 MO Center= -6.4D-01, -1.6D-01, 1.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.250812 1 C py 13 -0.225752 2 C py - 43 0.222623 10 C py 8 0.204258 1 C py - 21 0.198845 4 H s 22 0.193825 4 H s - 17 -0.156020 2 C py 27 -0.155334 6 C px + 4 0.250806 1 C py 13 -0.225755 2 C py + 43 0.222641 10 C py 8 0.204251 1 C py + 21 0.198839 4 H s 22 0.193817 4 H s + 17 -0.156025 2 C py 27 -0.155317 6 C px + 23 -0.138337 5 H s 24 -0.138140 5 H s - Vector 13 Occ=2.000000D+00 E=-3.707426D-01 + Vector 13 Occ=2.000000D+00 E=-3.707539D-01 MO Center= 4.8D-01, -9.1D-02, 1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.187736 10 C px 36 0.171463 8 H s - 29 -0.162236 6 C pz 27 0.158685 6 C px - 37 0.159280 8 H s 28 0.158261 6 C py - 34 -0.158661 7 H s + 42 -0.187708 10 C px 36 0.171485 8 H s + 29 -0.162209 6 C pz 27 0.158709 6 C px + 37 0.159299 8 H s 28 0.158287 6 C py + 34 -0.158670 7 H s 3 0.149790 1 C px + 49 0.143685 11 H s 35 -0.142874 7 H s - Vector 14 Occ=2.000000D+00 E=-3.505483D-01 + Vector 14 Occ=2.000000D+00 E=-3.505540D-01 MO Center= 1.4D-01, -2.7D-01, -6.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.226804 9 H s 14 -0.194221 2 C pz - 28 -0.189112 6 C py 18 -0.178246 2 C pz - 5 0.174490 1 C pz 32 -0.155412 6 C py - 9 0.150915 1 C pz 38 0.150951 9 H s + 39 0.226962 9 H s 14 -0.194355 2 C pz + 28 -0.189218 6 C py 18 -0.178362 2 C pz + 5 0.174646 1 C pz 32 -0.155476 6 C py + 9 0.151045 1 C pz 38 0.151044 9 H s + 24 0.142550 5 H s 3 -0.136138 1 C px - Vector 15 Occ=2.000000D+00 E=-3.492618D-01 + Vector 15 Occ=2.000000D+00 E=-3.492598D-01 MO Center= 5.7D-02, 4.4D-01, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.226868 2 C px 42 -0.225832 10 C px - 52 -0.183187 12 H s 46 -0.182007 10 C px - 51 -0.173197 12 H s 3 -0.154572 1 C px - 27 -0.151473 6 C px + 12 0.226930 2 C px 42 -0.225992 10 C px + 52 -0.183328 12 H s 46 -0.182133 10 C px + 51 -0.173321 12 H s 3 -0.154735 1 C px + 27 -0.151517 6 C px 16 0.145697 2 C px + 49 0.144015 11 H s 20 0.136553 3 H s - Vector 16 Occ=2.000000D+00 E=-1.576868D-01 + Vector 16 Occ=2.000000D+00 E=-1.576931D-01 MO Center= 5.8D-01, 3.5D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.454475 10 C pz 33 -0.369291 6 C pz - 44 0.347076 10 C pz 29 -0.243560 6 C pz - 32 -0.214207 6 C py 28 -0.188784 6 C py - 39 0.177759 9 H s 18 0.158878 2 C pz + 48 0.454439 10 C pz 33 -0.369322 6 C pz + 44 0.347055 10 C pz 29 -0.243591 6 C pz + 32 -0.214235 6 C py 28 -0.188803 6 C py + 39 0.177693 9 H s 18 0.158910 2 C pz + 30 0.114130 6 C s 14 0.098233 2 C pz - Vector 17 Occ=0.000000D+00 E=-4.734308D-02 + Vector 17 Occ=0.000000D+00 E=-4.734357D-02 MO Center= 7.3D-01, -3.8D-01, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.896199 9 H s 33 0.390475 6 C pz - 30 -0.371746 6 C s 38 0.270044 9 H s - 29 0.265088 6 C pz 32 0.195676 6 C py - 45 -0.193948 10 C s 18 0.174027 2 C pz - 48 0.166439 10 C pz 20 0.156996 3 H s + 39 0.896165 9 H s 33 0.390450 6 C pz + 30 -0.371802 6 C s 38 0.270045 9 H s + 29 0.265085 6 C pz 32 0.195688 6 C py + 45 -0.193987 10 C s 18 0.173921 2 C pz + 48 0.166573 10 C pz 20 0.156953 3 H s - Vector 18 Occ=0.000000D+00 E= 3.175668D-02 + Vector 18 Occ=0.000000D+00 E= 3.176342D-02 MO Center= 1.0D-01, 1.8D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.748579 2 C pz 48 -0.479307 10 C pz - 39 0.429509 9 H s 20 0.425211 3 H s - 14 0.391579 2 C pz 15 -0.289054 2 C s - 30 0.285902 6 C s 45 0.277328 10 C s - 44 -0.239403 10 C pz 33 -0.208027 6 C pz + 18 0.748619 2 C pz 48 -0.479317 10 C pz + 39 0.429721 9 H s 20 0.425251 3 H s + 14 0.391586 2 C pz 15 -0.289137 2 C s + 30 0.285856 6 C s 45 0.277256 10 C s + 44 -0.239397 10 C pz 33 -0.207909 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.326391D-01 + Vector 19 Occ=0.000000D+00 E= 1.326363D-01 MO Center= -2.8D-01, -2.9D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.542344 1 C s 24 -0.880638 5 H s - 22 -0.862920 4 H s 37 -0.756643 8 H s - 30 0.686334 6 C s 52 -0.620239 12 H s - 20 -0.558302 3 H s 45 0.530922 10 C s - 31 0.486924 6 C px 35 -0.474385 7 H s + 6 1.542205 1 C s 24 -0.880675 5 H s + 22 -0.862788 4 H s 37 -0.756782 8 H s + 30 0.686515 6 C s 52 -0.620187 12 H s + 20 -0.558208 3 H s 45 0.530835 10 C s + 31 0.486995 6 C px 35 -0.474536 7 H s - Vector 20 Occ=0.000000D+00 E= 1.648428D-01 - MO Center= 5.5D-03, -8.0D-01, 5.3D-01, r^2= 5.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.648347D-01 + MO Center= 6.4D-03, -8.0D-01, 5.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.023905 5 H s 35 1.000613 7 H s - 8 0.916337 1 C py 37 -0.801665 8 H s - 22 -0.779431 4 H s 32 0.658060 6 C py - 33 -0.501482 6 C pz 15 -0.273925 2 C s - 52 -0.261025 12 H s 4 0.248173 1 C py + 24 1.023543 5 H s 35 1.000879 7 H s + 8 0.916108 1 C py 37 -0.801901 8 H s + 22 -0.779076 4 H s 32 0.658176 6 C py + 33 -0.501605 6 C pz 15 -0.274013 2 C s + 52 -0.261298 12 H s 4 0.248117 1 C py - Vector 21 Occ=0.000000D+00 E= 1.706890D-01 + Vector 21 Occ=0.000000D+00 E= 1.706895D-01 MO Center= -4.5D-01, 3.4D-01, 1.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.954452 4 H s 7 0.883653 1 C px - 50 0.878892 11 H s 52 -0.803845 12 H s - 46 0.713814 10 C px 24 -0.628348 5 H s - 37 -0.486119 8 H s 35 0.372328 7 H s - 15 -0.365645 2 C s 31 0.365998 6 C px + 22 0.954813 4 H s 7 0.883695 1 C px + 50 0.878862 11 H s 52 -0.803603 12 H s + 46 0.713675 10 C px 24 -0.628731 5 H s + 37 -0.485835 8 H s 35 0.372097 7 H s + 15 -0.365527 2 C s 31 0.365926 6 C px - Vector 22 Occ=0.000000D+00 E= 1.836700D-01 - MO Center= -1.4D-01, -6.9D-01, -9.4D-03, r^2= 5.9D+00 + Vector 22 Occ=0.000000D+00 E= 1.836644D-01 + MO Center= -1.4D-01, -6.9D-01, -9.0D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.795250 1 C s 20 -1.152411 3 H s - 30 -1.094693 6 C s 35 0.918652 7 H s - 37 0.686701 8 H s 24 -0.582141 5 H s - 15 -0.532230 2 C s 45 -0.504275 10 C s - 50 0.457939 11 H s 22 -0.455414 4 H s + 6 1.795300 1 C s 20 -1.152119 3 H s + 30 -1.095216 6 C s 35 0.918863 7 H s + 37 0.687026 8 H s 24 -0.582472 5 H s + 15 -0.531917 2 C s 45 -0.503835 10 C s + 22 -0.455609 4 H s 50 0.457530 11 H s - Vector 23 Occ=0.000000D+00 E= 2.056960D-01 - MO Center= -3.2D-01, -7.4D-01, -7.8D-03, r^2= 5.4D+00 + Vector 23 Occ=0.000000D+00 E= 2.056932D-01 + MO Center= -3.2D-01, -7.4D-01, -8.1D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.408399 6 C s 20 -1.254489 3 H s - 9 -1.075057 1 C pz 15 -0.806131 2 C s - 37 -0.730055 8 H s 35 -0.721087 7 H s - 24 0.707140 5 H s 22 0.646347 4 H s - 45 -0.391391 10 C s 50 0.345700 11 H s + 30 1.408382 6 C s 20 -1.254584 3 H s + 9 -1.074902 1 C pz 15 -0.806479 2 C s + 37 -0.729956 8 H s 35 -0.720954 7 H s + 24 0.706728 5 H s 22 0.645928 4 H s + 45 -0.392454 10 C s 50 0.346415 11 H s - Vector 24 Occ=0.000000D+00 E= 2.117775D-01 - MO Center= -4.3D-03, 9.1D-01, -2.9D-02, r^2= 5.6D+00 + Vector 24 Occ=0.000000D+00 E= 2.117825D-01 + MO Center= -5.1D-03, 9.1D-01, -3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.871742 10 C s 52 -1.112678 12 H s - 50 -1.071902 11 H s 30 -0.827609 6 C s - 20 -0.643377 3 H s 9 -0.637163 1 C pz - 22 0.580839 4 H s 37 0.505015 8 H s - 24 0.487671 5 H s 35 0.425456 7 H s + 45 1.871673 10 C s 52 -1.112682 12 H s + 50 -1.071783 11 H s 30 -0.826776 6 C s + 20 -0.643873 3 H s 9 -0.637598 1 C pz + 22 0.581200 4 H s 37 0.504517 8 H s + 24 0.487983 5 H s 35 0.424926 7 H s - Vector 25 Occ=0.000000D+00 E= 2.513394D-01 - MO Center= 3.2D-01, 5.9D-02, 2.7D-01, r^2= 5.9D+00 + Vector 25 Occ=0.000000D+00 E= 2.513346D-01 + MO Center= 3.1D-01, 5.9D-02, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.036926 7 H s 15 1.004576 2 C s - 37 -0.994618 8 H s 8 -0.863037 1 C py - 52 0.829750 12 H s 50 -0.787591 11 H s - 22 0.767181 4 H s 32 0.766232 6 C py - 46 -0.670790 10 C px 6 -0.610721 1 C s + 35 1.036779 7 H s 15 1.005474 2 C s + 37 -0.994566 8 H s 8 -0.863210 1 C py + 52 0.829729 12 H s 50 -0.787278 11 H s + 22 0.767166 4 H s 32 0.766060 6 C py + 46 -0.670585 10 C px 6 -0.611219 1 C s - Vector 26 Occ=0.000000D+00 E= 2.593552D-01 - MO Center= -4.1D-01, 6.7D-02, 1.5D-01, r^2= 4.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.593544D-01 + MO Center= -4.1D-01, 6.8D-02, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.687016 2 C s 7 -1.114080 1 C px - 6 -1.094161 1 C s 50 0.987994 11 H s - 30 -0.835728 6 C s 45 -0.791690 10 C s - 46 0.771465 10 C px 31 0.749295 6 C px - 17 -0.476044 2 C py 52 -0.472995 12 H s + 15 2.686670 2 C s 7 -1.113960 1 C px + 6 -1.093796 1 C s 50 0.988366 11 H s + 30 -0.835818 6 C s 45 -0.791715 10 C s + 46 0.771620 10 C px 31 0.749241 6 C px + 17 -0.476062 2 C py 52 -0.473125 12 H s - Vector 27 Occ=0.000000D+00 E= 3.682609D-01 - MO Center= 5.4D-01, 1.9D-02, 5.4D-02, r^2= 4.4D+00 + Vector 27 Occ=0.000000D+00 E= 3.682560D-01 + MO Center= 5.4D-01, 1.8D-02, 5.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.524249 2 C px 15 1.943689 2 C s - 30 -1.750142 6 C s 32 -1.399194 6 C py - 46 -1.175667 10 C px 31 1.129254 6 C px - 45 -1.094055 10 C s 47 1.008731 10 C py - 6 0.965591 1 C s 7 0.918860 1 C px + 16 2.524350 2 C px 15 1.943269 2 C s + 30 -1.750143 6 C s 32 -1.399100 6 C py + 46 -1.175878 10 C px 31 1.129402 6 C px + 45 -1.093661 10 C s 47 1.008356 10 C py + 6 0.965603 1 C s 7 0.918818 1 C px - Vector 28 Occ=0.000000D+00 E= 4.229546D-01 + Vector 28 Occ=0.000000D+00 E= 4.229599D-01 MO Center= 3.0D-01, 6.6D-01, -1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.880297 2 C py 45 -2.308252 10 C s - 47 2.311793 10 C py 31 -1.564578 6 C px - 30 1.143492 6 C s 15 1.090233 2 C s - 37 0.834846 8 H s 16 -0.801184 2 C px - 18 -0.747826 2 C pz 52 -0.680183 12 H s + 17 2.880415 2 C py 45 -2.308554 10 C s + 47 2.312087 10 C py 31 -1.564248 6 C px + 30 1.143077 6 C s 15 1.090934 2 C s + 37 0.834811 8 H s 16 -0.800714 2 C px + 18 -0.747807 2 C pz 52 -0.680101 12 H s - Vector 29 Occ=0.000000D+00 E= 6.464078D-01 + Vector 29 Occ=0.000000D+00 E= 6.464011D-01 MO Center= -2.7D-01, -4.8D-01, 1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.548079 1 C py 31 0.495670 6 C px - 27 -0.470308 6 C px 7 -0.457991 1 C px - 21 -0.393362 4 H s 4 -0.374799 1 C py - 3 0.357871 1 C px 23 0.341410 5 H s - 43 0.342122 10 C py 47 -0.271589 10 C py + 8 0.548020 1 C py 31 0.495775 6 C px + 27 -0.470353 6 C px 7 -0.458064 1 C px + 21 -0.393353 4 H s 4 -0.374752 1 C py + 3 0.357944 1 C px 23 0.341376 5 H s + 43 0.342090 10 C py 47 -0.271570 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.719560D-01 + MO Center= -4.4D-01, -2.8D-01, -7.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.719099 1 C px 32 -0.624053 6 C py + 9 -0.604429 1 C pz 46 -0.562674 10 C px + 3 -0.520627 1 C px 28 0.397211 6 C py + 8 0.385901 1 C py 39 0.384560 9 H s + 42 0.362214 10 C px 5 0.352992 1 C pz + + Vector 31 Occ=0.000000D+00 E= 7.111797D-01 + MO Center= -5.7D-01, -3.7D-01, 2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.759739 1 C px 9 0.643564 1 C pz + 8 0.615045 1 C py 15 -0.521551 2 C s + 3 -0.463850 1 C px 19 0.401457 3 H s + 4 -0.379914 1 C py 14 -0.367858 2 C pz + 5 -0.346300 1 C pz 44 -0.327324 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.437184D-01 + MO Center= 4.3D-01, -2.4D-01, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.891302 9 H s 31 0.709514 6 C px + 18 0.588612 2 C pz 14 -0.526645 2 C pz + 27 -0.429850 6 C px 47 0.409885 10 C py + 15 0.406816 2 C s 38 -0.406349 9 H s + 9 0.400436 1 C pz 16 -0.390974 2 C px + + Vector 33 Occ=0.000000D+00 E= 7.706527D-01 + MO Center= 6.0D-01, -3.1D-01, -1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.743054 1 C pz 39 -0.704330 9 H s + 33 -0.677113 6 C pz 29 0.613477 6 C pz + 38 0.441217 9 H s 28 0.423311 6 C py + 32 -0.412022 6 C py 18 -0.374665 2 C pz + 51 0.318210 12 H s 19 0.313112 3 H s + + Vector 34 Occ=0.000000D+00 E= 7.937620D-01 + MO Center= 3.8D-01, 2.4D-01, -1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.803303 2 C py 44 -0.662681 10 C pz + 9 -0.561429 1 C pz 33 -0.515745 6 C pz + 48 0.480247 10 C pz 8 -0.439432 1 C py + 29 0.425983 6 C pz 45 -0.385945 10 C s + 7 0.362157 1 C px 36 -0.314668 8 H s + + Vector 35 Occ=0.000000D+00 E= 8.017788D-01 + MO Center= 5.2D-01, 5.8D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.953340 10 C pz 33 0.781614 6 C pz + 18 -0.769435 2 C pz 44 -0.722986 10 C pz + 17 -0.567547 2 C py 29 -0.468695 6 C pz + 15 0.409622 2 C s 14 0.380902 2 C pz + 47 0.318204 10 C py 31 0.303731 6 C px + + Vector 36 Occ=0.000000D+00 E= 8.498321D-01 + MO Center= 3.5D-01, 1.8D-01, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.114751 2 C px 31 0.813564 6 C px + 12 -0.601151 2 C px 17 -0.573081 2 C py + 47 -0.563932 10 C py 49 0.479123 11 H s + 7 0.452951 1 C px 33 0.400190 6 C pz + 34 -0.383743 7 H s 36 -0.382309 8 H s + + Vector 37 Occ=0.000000D+00 E= 8.629879D-01 + MO Center= -1.0D-01, 3.7D-01, 5.7D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.917842 2 C px 47 0.885699 10 C py + 7 0.705642 1 C px 17 0.648424 2 C py + 18 -0.566298 2 C pz 8 0.487474 1 C py + 13 -0.487232 2 C py 43 -0.483223 10 C py + 12 -0.473877 2 C px 51 -0.464631 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.226824D-01 + MO Center= -1.6D-01, -3.7D-01, -8.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.190160 2 C px 17 -1.140675 2 C py + 8 1.019295 1 C py 30 -0.931611 6 C s + 9 -0.918136 1 C pz 45 0.903208 10 C s + 18 0.760538 2 C pz 24 0.751463 5 H s + 46 -0.664771 10 C px 7 -0.656854 1 C px + + Vector 39 Occ=0.000000D+00 E= 9.546559D-01 + MO Center= -1.4D-01, -1.6D-01, -1.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.643484 2 C py 8 -1.198502 1 C py + 45 -1.079456 10 C s 22 0.752655 4 H s + 30 0.716663 6 C s 7 0.649037 1 C px + 39 -0.608955 9 H s 4 0.553485 1 C py + 24 -0.543023 5 H s 32 -0.538920 6 C py + + Vector 40 Occ=0.000000D+00 E= 1.004354D+00 + MO Center= 2.8D-01, -2.4D-01, 2.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.141188 2 C px 32 -1.098625 6 C py + 37 0.985118 8 H s 35 -0.804645 7 H s + 8 0.788942 1 C py 20 0.778808 3 H s + 9 0.756986 1 C pz 46 -0.747265 10 C px + 6 0.718494 1 C s 52 0.681858 12 H s + + Vector 41 Occ=0.000000D+00 E= 1.047160D+00 + MO Center= -1.9D-01, -6.1D-01, -9.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.054139 3 H s 32 0.995308 6 C py + 35 0.955803 7 H s 16 -0.841174 2 C px + 46 0.724180 10 C px 9 0.700169 1 C pz + 19 -0.695580 3 H s 6 -0.679636 1 C s + 37 -0.564529 8 H s 17 -0.550473 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.067888D+00 + MO Center= -2.8D-01, 1.8D-01, 1.6D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.551263 10 C px 50 1.126659 11 H s + 24 1.032577 5 H s 52 -0.985043 12 H s + 42 -0.703087 10 C px 35 -0.619581 7 H s + 16 -0.610474 2 C px 23 -0.594041 5 H s + 8 0.577545 1 C py 37 0.549751 8 H s + + Vector 43 Occ=0.000000D+00 E= 1.086861D+00 + MO Center= -3.5D-01, -2.2D-01, 7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.842884 12 H s 46 0.837696 10 C px + 23 0.743577 5 H s 24 -0.661527 5 H s + 32 -0.654019 6 C py 20 0.640697 3 H s + 50 0.629666 11 H s 31 -0.570319 6 C px + 37 0.563894 8 H s 18 0.506083 2 C pz + + Vector 44 Occ=0.000000D+00 E= 1.092280D+00 + MO Center= -1.2D+00, -1.8D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.998244 4 H s 22 -0.931485 4 H s + 46 -0.862125 10 C px 17 0.643099 2 C py + 45 -0.438502 10 C s 23 -0.425946 5 H s + 20 0.358821 3 H s 42 0.326120 10 C px + 8 -0.320993 1 C py 31 0.303216 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.135682D+00 + MO Center= 1.3D+00, 3.3D-01, 1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.222452 10 C py 17 1.044086 2 C py + 37 1.004676 8 H s 31 -0.996120 6 C px + 16 -0.968640 2 C px 32 0.874880 6 C py + 36 -0.809983 8 H s 52 -0.801307 12 H s + 35 0.741574 7 H s 50 -0.698906 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.149191D+00 + MO Center= -4.3D-01, -3.0D-01, 1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.065446 2 C px 7 0.918106 1 C px + 22 0.833435 4 H s 24 0.686210 5 H s + 47 0.686617 10 C py 31 0.679153 6 C px + 9 -0.563806 1 C pz 50 -0.566434 11 H s + 35 -0.528897 7 H s 15 0.519802 2 C s + + Vector 47 Occ=0.000000D+00 E= 1.220654D+00 + MO Center= 3.4D-01, -1.6D-01, 2.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.280112 2 C py 45 -1.869680 10 C s + 31 -1.214474 6 C px 30 1.152362 6 C s + 47 1.047655 10 C py 32 -0.903338 6 C py + 46 0.867097 10 C px 18 -0.792907 2 C pz + 13 -0.678866 2 C py 34 -0.645257 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.470346D+00 + MO Center= -5.4D-02, 2.4D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.613389 2 C px 46 -1.924988 10 C px + 30 -1.808950 6 C s 6 1.457642 1 C s + 32 -0.965305 6 C py 17 0.922552 2 C py + 45 -0.886578 10 C s 7 0.687221 1 C px + 12 -0.688947 2 C px 8 0.680527 1 C py + + Vector 49 Occ=0.000000D+00 E= 1.504325D+00 + MO Center= 2.3D-01, 3.9D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.221649 10 C s 6 1.598374 1 C s + 41 -1.239075 10 C s 16 0.996060 2 C px + 26 -0.931441 6 C s 30 0.831192 6 C s + 50 -0.730304 11 H s 2 -0.647956 1 C s + 46 -0.616646 10 C px 18 -0.579703 2 C pz + + Vector 50 Occ=0.000000D+00 E= 1.664811D+00 + MO Center= 8.7D-01, 4.4D-02, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.744962 6 C s 45 -2.616799 10 C s + 17 1.593383 2 C py 26 -1.569279 6 C s + 41 1.138357 10 C s 16 -1.042609 2 C px + 15 -0.771261 2 C s 31 -0.723104 6 C px + 47 0.576403 10 C py 18 -0.553953 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.881529D+00 + MO Center= -4.1D-01, -2.1D-01, 1.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.107099 1 C s 45 -2.841435 10 C s + 16 2.659713 2 C px 30 -2.510634 6 C s + 15 2.287696 2 C s 2 -1.568004 1 C s + 17 1.388991 2 C py 47 0.949796 10 C py + 41 0.824514 10 C s 32 -0.803005 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.091534D+00 + MO Center= -2.4D-01, -2.1D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.216960 2 C s 6 -3.216366 1 C s + 45 -2.055805 10 C s 11 -1.830891 2 C s + 30 -1.188417 6 C s 2 1.168915 1 C s + 47 0.755505 10 C py 7 -0.656722 1 C px + 38 -0.512186 9 H s 18 -0.497473 2 C pz center of mass -------------- - x = 0.08054435 y = -0.08720632 z = 0.03622574 + x = 0.08054545 y = -0.08720701 z = 0.03621125 moments of inertia (a.u.) ------------------ - 190.201907097964 -13.781298489183 -0.835555526532 - -13.781298489183 217.957837207811 36.106062343447 - -0.835555526532 36.106062343447 363.003164478058 + 190.201912672791 -13.781197112356 -0.835473829939 + -13.781197112356 217.957439356380 36.105058818740 + -0.835473829939 36.105058818740 363.004103679065 Multipole analysis of the density --------------------------------- @@ -26093,19 +40491,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.206397 -1.107223 -1.107223 2.008048 - 1 0 1 0 -0.360930 1.505528 1.505528 -3.371986 - 1 0 0 1 -0.004775 -0.455870 -0.455870 0.906965 + 1 1 0 0 -0.206843 -1.107460 -1.107460 2.008077 + 1 0 1 0 -0.360182 1.505911 1.505911 -3.372003 + 1 0 0 1 -0.005160 -0.455878 -0.455878 0.906595 - 2 2 0 0 -19.415866 -73.180684 -73.180684 126.945501 - 2 1 1 0 0.819705 -4.577447 -4.577447 9.974598 - 2 1 0 1 -0.083267 -0.026112 -0.026112 -0.031043 - 2 0 2 0 -21.158021 -64.332574 -64.332574 107.507128 - 2 0 1 1 -0.089369 10.988470 10.988470 -22.066308 - 2 0 0 2 -20.179781 -19.649118 -19.649118 19.118455 + 2 2 0 0 -19.416916 -73.181193 -73.181193 126.945471 + 2 1 1 0 0.820592 -4.577001 -4.577001 9.974593 + 2 1 0 1 -0.083508 -0.026238 -0.026238 -0.031032 + 2 0 2 0 -21.157514 -64.332383 -64.332383 107.507251 + 2 0 1 1 -0.089630 10.988084 10.988084 -22.065799 + 2 0 0 2 -20.178985 -19.648537 -19.648537 19.118088 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -26126,28 +40585,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.356623 -1.383485 0.283708 0.001430 -0.002411 -0.006252 - 2 C 0.142123 0.001205 0.069711 0.031268 -0.031810 0.013907 - 3 H -2.840756 -2.240729 -1.505755 0.002467 0.005154 0.007904 - 4 H -3.864589 -0.103019 0.791029 0.005405 -0.007051 -0.001906 - 5 H -2.284424 -2.874582 1.682555 -0.002341 0.005721 -0.006588 - 6 C 2.400384 -1.367209 0.401512 -0.036848 0.023770 0.030846 - 7 H 2.449052 -2.853663 1.797782 0.002352 0.017086 0.011723 - 8 H 4.139105 -0.290301 0.293936 -0.000284 -0.001897 -0.001328 - 9 H 1.127317 -0.629201 -2.488560 -0.021791 0.028544 -0.048171 - 10 C 0.232685 2.499089 -0.567322 0.004662 -0.029507 -0.013319 - 11 H -1.300471 3.727745 -0.111285 0.014970 -0.005267 0.013178 - 12 H 2.071399 3.394163 -0.678392 -0.001291 -0.002330 0.000007 + 1 C -2.356628 -1.383485 0.283693 0.001424 -0.002412 -0.006251 + 2 C 0.142117 0.001215 0.069650 0.031263 -0.031806 0.013908 + 3 H -2.840752 -2.240733 -1.505758 0.002470 0.005157 0.007904 + 4 H -3.864579 -0.103017 0.791026 0.005405 -0.007049 -0.001906 + 5 H -2.284414 -2.874579 1.682563 -0.002342 0.005720 -0.006587 + 6 C 2.400389 -1.367230 0.401491 -0.036831 0.023767 0.030863 + 7 H 2.449045 -2.853641 1.797817 0.002350 0.017089 0.011704 + 8 H 4.139099 -0.290293 0.293930 -0.000291 -0.001899 -0.001331 + 9 H 1.127297 -0.629188 -2.488529 -0.021782 0.028531 -0.048171 + 10 C 0.232696 2.499097 -0.567299 0.004659 -0.029499 -0.013327 + 11 H -1.300460 3.727722 -0.111282 0.014970 -0.005267 0.013186 + 12 H 2.071391 3.394145 -0.678384 -0.001295 -0.002331 0.000008 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.19142300975159 + neb: final energy -156.19142553095682 neb: running bead 6 NWChem DFT Module @@ -26157,6 +40616,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -26173,9 +40642,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -26204,7 +40673,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -26216,315 +40685,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 170.8 - Time prior to 1st pass: 170.8 + Time after variat. SCF: 30.4 + Time prior to 1st pass: 30.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.959D+05 #integrals = 8.918D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1910966805 -2.77D+02 4.09D-04 3.53D-04 171.5 - d= 0,ls=0.0,diis 2 -156.1911537244 -5.70D-05 2.35D-04 2.75D-05 171.8 - d= 0,ls=0.0,diis 3 -156.1911438826 9.84D-06 2.09D-04 9.34D-05 172.1 - d= 0,ls=0.0,diis 4 -156.1911566969 -1.28D-05 6.29D-05 7.32D-06 172.4 - d= 0,ls=0.0,diis 5 -156.1911579616 -1.26D-06 1.03D-05 1.97D-07 172.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1911579823 -2.06D-08 4.23D-06 4.69D-08 173.0 - d= 0,ls=0.0,diis 7 -156.1911579889 -6.68D-09 6.29D-06 9.79D-09 173.3 + d= 0,ls=0.0,diis 1 -156.1910968613 -2.77D+02 4.08D-04 3.56D-04 30.4 + d= 0,ls=0.0,diis 2 -156.1911533213 -5.65D-05 2.71D-04 3.31D-05 30.5 + d= 0,ls=0.0,diis 3 -156.1911396521 1.37D-05 2.33D-04 1.23D-04 30.5 + d= 0,ls=0.0,diis 4 -156.1911573004 -1.76D-05 5.96D-05 6.48D-06 30.6 + d= 0,ls=0.0,diis 5 -156.1911584177 -1.12D-06 1.06D-05 1.85D-07 30.6 + d= 0,ls=0.0,diis 6 -156.1911584370 -1.94D-08 4.23D-06 4.71D-08 30.6 - Total DFT energy = -156.191157988947 - One electron energy = -448.234728695673 - Coulomb energy = 195.347477180025 - Exchange-Corr. energy = -24.556169557392 - Nuclear repulsion energy = 121.252263084093 + Total DFT energy = -156.191158437047 + One electron energy = -448.235012197222 + Coulomb energy = 195.347522302870 + Exchange-Corr. energy = -24.556159534167 + Nuclear repulsion energy = 121.252490991472 - Numeric. integr. density = 31.999991294470 + Numeric. integr. density = 31.999991294037 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007554D+01 + Vector 1 Occ=2.000000D+00 E=-1.015936D+01 + MO Center= 1.1D-01, -5.3D-02, 5.3D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986544 2 C s 11 0.114738 2 C s + 15 -0.109574 2 C s 30 0.031497 6 C s + 45 0.027335 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012052D+01 + MO Center= -1.2D+00, -7.4D-01, 1.5D-01, r^2= 7.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.982520 1 C s 2 0.112508 1 C s + 6 -0.096148 1 C s 40 -0.086527 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011811D+01 + MO Center= 1.3D-01, 1.3D+00, -3.9D-01, r^2= 7.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981899 10 C s 41 0.107500 10 C s + 1 0.086060 1 C s 45 -0.078799 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.007553D+01 MO Center= 1.3D+00, -7.2D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985576 6 C s + 25 0.985576 6 C s 26 0.107478 6 C s + 30 -0.081646 6 C s - Vector 5 Occ=2.000000D+00 E=-8.390714D-01 - MO Center= 8.8D-02, 7.2D-03, -6.3D-02, r^2= 1.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.390754D-01 + MO Center= 8.8D-02, 7.3D-03, -6.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.450139 2 C s 6 0.194747 1 C s - 10 -0.176621 2 C s 45 0.173853 10 C s - 11 0.169472 2 C s + 15 0.450127 2 C s 6 0.194738 1 C s + 10 -0.176618 2 C s 45 0.173893 10 C s + 11 0.169468 2 C s 30 0.128116 6 C s + 41 0.106353 10 C s 40 -0.101699 10 C s + 26 0.093855 6 C s 2 0.091023 1 C s - Vector 6 Occ=2.000000D+00 E=-7.049901D-01 + Vector 6 Occ=2.000000D+00 E=-7.049941D-01 MO Center= -7.6D-01, -4.0D-01, 6.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558913 1 C s 45 -0.228381 10 C s - 1 -0.184979 1 C s 2 0.175857 1 C s + 6 0.558905 1 C s 45 -0.228460 10 C s + 1 -0.184978 1 C s 2 0.175857 1 C s + 12 -0.139544 2 C px 30 -0.114811 6 C s + 19 0.110555 3 H s 23 0.110190 5 H s + 21 0.107908 4 H s 13 -0.096165 2 C py - Vector 7 Occ=2.000000D+00 E=-6.637673D-01 - MO Center= 5.7D-01, 1.2D-01, 9.7D-02, r^2= 2.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.637730D-01 + MO Center= 5.7D-01, 1.2D-01, 9.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.397608 6 C s 45 -0.388076 10 C s - 13 -0.176405 2 C py 26 0.162184 6 C s - 25 -0.159040 6 C s + 30 0.397606 6 C s 45 -0.388064 10 C s + 13 -0.176378 2 C py 26 0.162192 6 C s + 25 -0.159048 6 C s 41 -0.139209 10 C s + 40 0.138046 10 C s 12 0.131716 2 C px + 34 0.102034 7 H s 49 -0.100913 11 H s - Vector 8 Occ=2.000000D+00 E=-5.310607D-01 + Vector 8 Occ=2.000000D+00 E=-5.310694D-01 MO Center= 3.0D-01, 2.5D-01, 2.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.478471 2 C s 45 -0.312853 10 C s - 30 -0.294868 6 C s 43 -0.192572 10 C py - 6 -0.169631 1 C s + 15 0.478452 2 C s 45 -0.312836 10 C s + 30 -0.294870 6 C s 43 -0.192618 10 C py + 6 -0.169630 1 C s 3 0.125775 1 C px + 51 -0.120815 12 H s 49 -0.118758 11 H s + 27 -0.113821 6 C px 10 -0.106684 2 C s - Vector 9 Occ=2.000000D+00 E=-4.757107D-01 - MO Center= -1.7D-01, -2.3D-02, -8.7D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.757160D-01 + MO Center= -1.7D-01, -2.2D-02, -8.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.178516 10 C px 3 0.166785 1 C px - 12 -0.163457 2 C px 16 -0.161487 2 C px + 42 -0.178572 10 C px 3 0.166783 1 C px + 12 -0.163452 2 C px 16 -0.161487 2 C px + 14 0.143751 2 C pz 6 -0.137528 1 C s + 19 -0.132950 3 H s 49 0.127168 11 H s + 4 0.119819 1 C py 18 0.113236 2 C pz - Vector 10 Occ=2.000000D+00 E=-4.497646D-01 + Vector 10 Occ=2.000000D+00 E=-4.497681D-01 MO Center= 1.1D-01, -1.2D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.210577 6 C px 4 0.196913 1 C py - 30 0.190877 6 C s 13 0.188331 2 C py - 43 -0.155526 10 C py + 27 0.210582 6 C px 4 0.196882 1 C py + 30 0.190894 6 C s 13 0.188363 2 C py + 43 -0.155537 10 C py 17 0.145477 2 C py + 8 0.140633 1 C py 36 0.133594 8 H s + 21 0.127547 4 H s 51 -0.128035 12 H s - Vector 11 Occ=2.000000D+00 E=-4.341994D-01 + Vector 11 Occ=2.000000D+00 E=-4.342019D-01 MO Center= -6.0D-01, -4.1D-01, 4.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.276153 1 C pz 9 0.212662 1 C pz - 19 -0.158824 3 H s + 5 0.276174 1 C pz 9 0.212675 1 C pz + 19 -0.158836 3 H s 20 -0.142543 3 H s + 28 0.142199 6 C py 21 0.129302 4 H s + 14 0.119981 2 C pz 13 0.113168 2 C py + 12 0.109780 2 C px 22 0.102814 4 H s - Vector 12 Occ=2.000000D+00 E=-3.787272D-01 + Vector 12 Occ=2.000000D+00 E=-3.787286D-01 MO Center= -4.5D-01, -5.1D-01, 2.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.210523 1 C py 23 -0.199774 5 H s - 24 -0.194627 5 H s 27 -0.185738 6 C px - 43 0.182372 10 C py 8 0.176422 1 C py - 13 -0.176951 2 C py + 4 0.210566 1 C py 23 -0.199785 5 H s + 24 -0.194634 5 H s 27 -0.185723 6 C px + 43 0.182371 10 C py 8 0.176457 1 C py + 13 -0.176957 2 C py 5 -0.148568 1 C pz + 21 0.138252 4 H s 22 0.137931 4 H s - Vector 13 Occ=2.000000D+00 E=-3.705680D-01 + Vector 13 Occ=2.000000D+00 E=-3.705783D-01 MO Center= 2.5D-01, 3.5D-01, -1.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.254054 10 C px 28 -0.205492 6 C py - 46 0.198184 10 C px 4 0.182846 1 C py - 51 0.171376 12 H s 49 -0.160125 11 H s - 52 0.159022 12 H s + 42 0.254074 10 C px 28 -0.205479 6 C py + 46 0.198207 10 C px 4 0.182853 1 C py + 51 0.171392 12 H s 49 -0.160145 11 H s + 52 0.159035 12 H s 34 0.144729 7 H s + 50 -0.144713 11 H s 8 0.142540 1 C py - Vector 14 Occ=2.000000D+00 E=-3.506645D-01 - MO Center= -9.5D-02, 9.0D-02, -2.0D-01, r^2= 3.1D+00 + Vector 14 Occ=2.000000D+00 E=-3.506702D-01 + MO Center= -9.6D-02, 9.0D-02, -2.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.236489 9 H s 5 0.163263 1 C pz - 42 -0.163609 10 C px 3 -0.158854 1 C px - 38 0.156239 9 H s 14 -0.152539 2 C pz + 39 0.236664 9 H s 5 0.163432 1 C pz + 42 -0.163513 10 C px 3 -0.158563 1 C px + 38 0.156337 9 H s 14 -0.152625 2 C pz + 18 -0.149258 2 C pz 22 0.142640 4 H s + 9 0.140621 1 C pz 12 0.135219 2 C px - Vector 15 Occ=2.000000D+00 E=-3.494313D-01 + Vector 15 Occ=2.000000D+00 E=-3.494292D-01 MO Center= 5.4D-01, -3.6D-01, 1.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.192055 8 H s 13 -0.190847 2 C py - 3 0.182954 1 C px 36 0.180719 8 H s - 27 0.178709 6 C px 12 -0.164445 2 C px - 43 0.162013 10 C py + 37 0.192230 8 H s 13 -0.190677 2 C py + 3 0.183207 1 C px 36 0.180874 8 H s + 27 0.178897 6 C px 12 -0.164646 2 C px + 43 0.161932 10 C py 29 -0.147147 6 C pz + 34 -0.146795 7 H s 7 0.140073 1 C px - Vector 16 Occ=2.000000D+00 E=-1.574809D-01 + Vector 16 Occ=2.000000D+00 E=-1.574857D-01 MO Center= 7.2D-01, 9.3D-02, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.418557 10 C pz 33 0.391824 6 C pz - 44 -0.302890 10 C pz 29 0.286873 6 C pz - 32 0.241513 6 C py 28 0.205985 6 C py - 18 0.177627 2 C pz 39 0.176155 9 H s + 48 -0.418597 10 C pz 33 0.391786 6 C pz + 44 -0.302923 10 C pz 29 0.286850 6 C pz + 32 0.241506 6 C py 28 0.205985 6 C py + 18 0.177654 2 C pz 39 0.176083 9 H s + 14 0.136127 2 C pz 45 0.113687 10 C s - Vector 17 Occ=0.000000D+00 E=-4.756836D-02 + Vector 17 Occ=0.000000D+00 E=-4.757045D-02 MO Center= 3.5D-01, 2.9D-01, -9.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.896100 9 H s 48 0.413846 10 C pz - 45 -0.370256 10 C s 38 0.270259 9 H s - 44 0.268540 10 C pz 30 -0.193914 6 C s - 18 0.182948 2 C pz 33 0.159857 6 C pz - 20 0.156976 3 H s 15 -0.154605 2 C s + 39 0.896080 9 H s 48 0.413821 10 C pz + 45 -0.370288 10 C s 38 0.270262 9 H s + 44 0.268532 10 C pz 30 -0.193946 6 C s + 18 0.182868 2 C pz 33 0.159959 6 C pz + 20 0.156943 3 H s 15 -0.154588 2 C s - Vector 18 Occ=0.000000D+00 E= 3.166371D-02 + Vector 18 Occ=0.000000D+00 E= 3.166942D-02 MO Center= 3.4D-01, -2.4D-01, -1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.748601 2 C pz 39 0.429732 9 H s - 20 0.424745 3 H s 33 -0.426772 6 C pz - 14 0.385210 2 C pz 15 -0.290070 2 C s - 45 0.287418 10 C s 30 0.276526 6 C s - 32 -0.248050 6 C py 48 -0.236530 10 C pz + 18 0.748637 2 C pz 39 0.429890 9 H s + 20 0.424777 3 H s 33 -0.426776 6 C pz + 14 0.385213 2 C pz 15 -0.290126 2 C s + 45 0.287390 10 C s 30 0.276475 6 C s + 32 -0.248050 6 C py 48 -0.236434 10 C pz - Vector 19 Occ=0.000000D+00 E= 1.326409D-01 + Vector 19 Occ=0.000000D+00 E= 1.326382D-01 MO Center= -3.8D-01, -1.2D-01, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.543562 1 C s 22 -0.877548 4 H s - 24 -0.867317 5 H s 52 -0.754957 12 H s - 45 0.685101 10 C s 37 -0.619765 8 H s - 20 -0.559086 3 H s 30 0.531045 6 C s - 47 0.504977 10 C py 50 -0.474771 11 H s + 6 1.543430 1 C s 22 -0.877575 4 H s + 24 -0.867193 5 H s 52 -0.755102 12 H s + 45 0.685303 10 C s 37 -0.619694 8 H s + 20 -0.559006 3 H s 30 0.530939 6 C s + 47 0.505068 10 C py 50 -0.474937 11 H s - Vector 20 Occ=0.000000D+00 E= 1.648484D-01 - MO Center= -6.8D-01, 4.3D-01, 1.5D-01, r^2= 5.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.648397D-01 + MO Center= -6.8D-01, 4.4D-01, 1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.027704 4 H s 50 0.994699 11 H s - 52 -0.805408 12 H s 7 0.782241 1 C px - 46 0.777709 10 C px 24 -0.773556 5 H s - 8 -0.499091 1 C py 47 -0.297862 10 C py - 15 -0.271992 2 C s 31 0.269020 6 C px + 22 1.027288 4 H s 50 0.995016 11 H s + 52 -0.805643 12 H s 7 0.782199 1 C px + 46 0.777940 10 C px 24 -0.773191 5 H s + 8 -0.498723 1 C py 47 -0.297850 10 C py + 15 -0.272114 2 C s 31 0.269112 6 C px - Vector 21 Occ=0.000000D+00 E= 1.707038D-01 - MO Center= 5.5D-02, -5.6D-01, 4.3D-01, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.707046D-01 + MO Center= 5.4D-02, -5.6D-01, 4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.950360 5 H s 8 0.923813 1 C py - 35 0.883563 7 H s 37 -0.799848 8 H s - 22 -0.637992 4 H s 32 0.570822 6 C py - 52 -0.480786 12 H s 33 -0.413752 6 C pz - 50 0.377233 11 H s 15 -0.372859 2 C s + 24 0.950742 5 H s 8 0.924042 1 C py + 35 0.883502 7 H s 37 -0.799599 8 H s + 22 -0.638427 4 H s 32 0.570758 6 C py + 52 -0.480508 12 H s 33 -0.413730 6 C pz + 50 0.376973 11 H s 15 -0.372718 2 C s - Vector 22 Occ=0.000000D+00 E= 1.836366D-01 + Vector 22 Occ=0.000000D+00 E= 1.836309D-01 MO Center= -5.6D-01, 4.7D-02, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.793843 1 C s 20 -1.157087 3 H s - 45 -1.089417 10 C s 50 0.921265 11 H s - 52 0.683032 12 H s 22 -0.568272 4 H s - 15 -0.533186 2 C s 47 -0.522544 10 C py - 30 -0.505369 6 C s 24 -0.465818 5 H s + 6 1.793877 1 C s 20 -1.156794 3 H s + 45 -1.089967 10 C s 50 0.921465 11 H s + 52 0.683396 12 H s 22 -0.568648 4 H s + 15 -0.532846 2 C s 47 -0.522531 10 C py + 30 -0.504894 6 C s 24 -0.465976 5 H s - Vector 23 Occ=0.000000D+00 E= 2.058245D-01 + Vector 23 Occ=0.000000D+00 E= 2.058213D-01 MO Center= -7.2D-01, -8.9D-02, -2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.394381 10 C s 20 -1.264578 3 H s - 9 -1.107500 1 C pz 15 -0.801929 2 C s - 52 -0.723992 12 H s 22 0.718256 4 H s - 50 -0.714483 11 H s 24 0.657884 5 H s - 18 0.461502 2 C pz 30 -0.355522 6 C s + 45 1.394367 10 C s 20 -1.264685 3 H s + 9 -1.107373 1 C pz 15 -0.802276 2 C s + 52 -0.723902 12 H s 22 0.717869 4 H s + 50 -0.714327 11 H s 24 0.657464 5 H s + 18 0.461607 2 C pz 30 -0.356612 6 C s - Vector 24 Occ=0.000000D+00 E= 2.116606D-01 + Vector 24 Occ=0.000000D+00 E= 2.116651D-01 MO Center= 8.3D-01, -5.1D-01, 4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.880404 6 C s 37 -1.118893 8 H s - 35 -1.078044 7 H s 45 -0.853814 10 C s - 20 -0.618771 3 H s 9 -0.609127 1 C pz - 24 0.568134 5 H s 52 0.517568 12 H s - 22 0.474894 4 H s 50 0.437497 11 H s + 30 1.880350 6 C s 37 -1.118904 8 H s + 35 -1.077949 7 H s 45 -0.852951 10 C s + 20 -0.619254 3 H s 9 -0.609587 1 C pz + 24 0.568498 5 H s 52 0.517033 12 H s + 22 0.475230 4 H s 50 0.436959 11 H s - Vector 25 Occ=0.000000D+00 E= 2.514491D-01 + Vector 25 Occ=0.000000D+00 E= 2.514449D-01 MO Center= 2.3D-01, 2.1D-01, 2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.035680 11 H s 46 1.007411 10 C px - 52 -0.996221 12 H s 15 0.986132 2 C s - 37 0.829763 8 H s 7 -0.799353 1 C px - 35 -0.798924 7 H s 24 0.766610 5 H s - 32 -0.672298 6 C py 22 -0.608874 4 H s + 50 1.035508 11 H s 46 1.007347 10 C px + 52 -0.996162 12 H s 15 0.986745 2 C s + 37 0.829805 8 H s 7 -0.799641 1 C px + 35 -0.798738 7 H s 24 0.766593 5 H s + 32 -0.672219 6 C py 22 -0.608768 4 H s - Vector 26 Occ=0.000000D+00 E= 2.592351D-01 + Vector 26 Occ=0.000000D+00 E= 2.592359D-01 MO Center= -1.4D-01, -4.2D-01, 3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.694339 2 C s 6 -1.098006 1 C s - 35 0.982739 7 H s 7 -0.844658 1 C px - 8 -0.838111 1 C py 45 -0.838639 10 C s - 30 -0.795361 6 C s 47 0.711806 10 C py - 31 0.701028 6 C px 16 -0.667952 2 C px + 15 2.694155 2 C s 6 -1.097759 1 C s + 35 0.982996 7 H s 7 -0.844395 1 C px + 8 -0.838178 1 C py 45 -0.838719 10 C s + 30 -0.795403 6 C s 47 0.711979 10 C py + 31 0.700955 6 C px 16 -0.667831 2 C px - Vector 27 Occ=0.000000D+00 E= 3.682512D-01 + Vector 27 Occ=0.000000D+00 E= 3.682482D-01 MO Center= 3.7D-01, 3.1D-01, -3.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.945147 2 C s 16 1.894061 2 C px - 45 -1.750696 10 C s 17 1.703206 2 C py - 47 1.704314 10 C py 32 -1.417341 6 C py - 7 1.111265 1 C px 30 -1.093892 6 C s - 6 0.964737 1 C s 35 -0.870319 7 H s + 15 1.944850 2 C s 16 1.893864 2 C px + 45 -1.750752 10 C s 17 1.703473 2 C py + 47 1.704405 10 C py 32 -1.417299 6 C py + 7 1.111348 1 C px 30 -1.093610 6 C s + 6 0.964781 1 C s 35 -0.870393 7 H s - Vector 28 Occ=0.000000D+00 E= 4.229023D-01 + Vector 28 Occ=0.000000D+00 E= 4.229081D-01 MO Center= 8.0D-01, -2.2D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.304255 6 C s 31 -2.261962 6 C px - 17 2.171048 2 C py 16 -2.042776 2 C px - 47 1.263583 10 C py 45 -1.145594 10 C s - 15 -1.084447 2 C s 46 0.852892 10 C px - 8 -0.833581 1 C py 52 -0.834870 12 H s + 30 2.304466 6 C s 31 -2.262073 6 C px + 17 2.170834 2 C py 16 -2.043025 2 C px + 47 1.263320 10 C py 45 -1.145320 10 C s + 15 -1.084922 2 C s 46 0.852923 10 C px + 8 -0.833602 1 C py 52 -0.834857 12 H s - Vector 29 Occ=0.000000D+00 E= 6.463908D-01 + Vector 29 Occ=0.000000D+00 E= 6.463842D-01 MO Center= -4.8D-01, -9.5D-02, -2.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.628070 1 C py 4 -0.465656 1 C py - 46 -0.420112 10 C px 23 0.394687 5 H s - 27 -0.362997 6 C px 43 0.356688 10 C py - 21 -0.339663 4 H s 42 0.338527 10 C px - 31 0.314157 6 C px 47 -0.314049 10 C py + 8 0.628083 1 C py 4 -0.465678 1 C py + 46 -0.420241 10 C px 23 0.394678 5 H s + 27 -0.362935 6 C px 43 0.356719 10 C py + 21 -0.339631 4 H s 42 0.338581 10 C px + 31 0.314105 6 C px 47 -0.314107 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.719460D-01 + MO Center= -3.8D-01, -4.0D-01, -4.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.850209 1 C px 3 -0.616300 1 C px + 32 -0.550184 6 C py 46 -0.548988 10 C px + 9 -0.534566 1 C pz 16 0.425831 2 C px + 47 0.394031 10 C py 39 0.385152 9 H s + 28 0.343904 6 C py 42 0.314651 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.111055D-01 + MO Center= -5.9D-01, -3.4D-01, 2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.753408 1 C px 9 0.641752 1 C pz + 8 0.625124 1 C py 15 -0.521333 2 C s + 3 -0.474845 1 C px 19 0.402118 3 H s + 16 0.397381 2 C px 14 -0.373879 2 C pz + 44 -0.368551 10 C pz 4 -0.359642 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.437051D-01 + MO Center= 1.5D-01, 2.7D-01, -2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.892361 9 H s 47 0.795969 10 C py + 16 -0.531851 2 C px 18 0.514258 2 C pz + 43 -0.493210 10 C py 14 -0.481556 2 C pz + 7 -0.461595 1 C px 31 0.414761 6 C px + 15 0.408186 2 C s 38 -0.407033 9 H s + + Vector 33 Occ=0.000000D+00 E= 7.706253D-01 + MO Center= 1.6D-01, 4.8D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.777932 10 C pz 44 0.750165 10 C pz + 9 0.732135 1 C pz 39 -0.700992 9 H s + 38 0.438947 9 H s 18 -0.412692 2 C pz + 36 0.318163 8 H s 19 0.311091 3 H s + 5 -0.283205 1 C pz 31 -0.264098 6 C px + + Vector 34 Occ=0.000000D+00 E= 7.939370D-01 + MO Center= 5.0D-01, 3.3D-02, -3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.765466 1 C pz 16 -0.608995 2 C px + 18 -0.581936 2 C pz 48 0.542665 10 C pz + 28 0.537303 6 C py 32 -0.505867 6 C py + 44 -0.457785 10 C pz 29 0.413061 6 C pz + 30 0.381099 6 C s 51 0.316416 12 H s + + Vector 35 Occ=0.000000D+00 E= 8.018079D-01 + MO Center= 8.8D-01, -6.9D-02, -6.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.003221 6 C pz 18 -0.891754 2 C pz + 29 -0.754896 6 C pz 47 0.606647 10 C py + 48 0.577063 10 C pz 15 0.410182 2 C s + 14 0.407131 2 C pz 44 -0.364953 10 C pz + 43 -0.334577 10 C py 16 -0.314808 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.497455D-01 + MO Center= 3.7D-01, 1.6D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.067296 2 C py 47 0.966911 10 C py + 18 -0.649045 2 C pz 13 -0.608584 2 C py + 34 0.479489 7 H s 7 0.462357 1 C px + 31 -0.425860 6 C px 49 -0.385106 11 H s + 51 -0.381574 12 H s 43 -0.377219 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.628782D-01 + MO Center= 3.1D-01, -3.7D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.161273 2 C px 7 0.744538 1 C px + 31 0.735959 6 C px 12 -0.730776 2 C px + 36 -0.463499 8 H s 27 -0.456518 6 C px + 18 -0.439592 2 C pz 8 0.424012 1 C py + 33 0.375871 6 C pz 32 -0.320509 6 C py + + Vector 38 Occ=0.000000D+00 E= 9.234975D-01 + MO Center= -3.0D-01, -1.3D-01, -1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.755813 2 C py 8 -1.351388 1 C py + 45 -0.933945 10 C s 30 0.907290 6 C s + 22 0.755234 4 H s 7 0.675786 1 C px + 50 0.583032 11 H s 4 0.569854 1 C py + 39 -0.566491 9 H s 32 -0.488596 6 C py + + Vector 39 Occ=0.000000D+00 E= 9.535847D-01 + MO Center= -8.7D-02, -2.4D-01, -1.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.432205 2 C px 8 1.107079 1 C py + 30 -1.078400 6 C s 17 -0.915583 2 C py + 46 -0.774173 10 C px 24 0.750235 5 H s + 45 0.716028 10 C s 7 -0.648490 1 C px + 39 -0.607129 9 H s 22 -0.538028 4 H s + + Vector 40 Occ=0.000000D+00 E= 1.004443D+00 + MO Center= 2.6D-02, 2.0D-01, -1.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.353424 10 C px 9 -1.043137 1 C pz + 52 -0.985565 12 H s 16 -0.871376 2 C px + 50 0.801605 11 H s 20 -0.781556 3 H s + 6 -0.718907 1 C s 37 -0.683690 8 H s + 18 0.670352 2 C pz 42 -0.672304 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.047181D+00 + MO Center= -5.0D-01, -6.2D-02, -2.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.141692 10 C px 20 1.052319 3 H s + 50 0.955928 11 H s 16 -0.799505 2 C px + 19 -0.693743 3 H s 32 0.697069 6 C py + 6 -0.681561 1 C s 17 -0.631951 2 C py + 9 0.610706 1 C pz 52 -0.563898 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.068084D+00 + MO Center= 3.2D-02, -3.6D-01, 3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.280388 6 C py 35 1.128983 7 H s + 22 1.030869 4 H s 37 -0.988461 8 H s + 31 0.739961 6 C px 46 -0.678597 10 C px + 17 -0.653610 2 C py 8 -0.621165 1 C py + 50 -0.623329 11 H s 21 -0.593532 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.086766D+00 + MO Center= -3.2D-01, -2.9D-01, 9.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.852121 10 C px 37 0.829453 8 H s + 21 -0.735620 4 H s 22 0.655585 4 H s + 20 -0.648746 3 H s 35 -0.622771 7 H s + 31 -0.551868 6 C px 52 -0.552653 12 H s + 33 0.541068 6 C pz 18 -0.527862 2 C pz + + Vector 44 Occ=0.000000D+00 E= 1.092099D+00 + MO Center= -7.9D-01, -9.6D-01, 3.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.996438 5 H s 24 -0.925474 5 H s + 32 -0.724877 6 C py 46 0.485473 10 C px + 31 -0.479697 6 C px 18 0.441386 2 C pz + 16 0.436964 2 C px 21 -0.438539 4 H s + 30 -0.431880 6 C s 20 0.349678 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.135706D+00 + MO Center= 1.0D+00, 7.5D-01, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.403089 2 C py 47 1.352336 10 C py + 52 -1.003495 12 H s 31 -0.894258 6 C px + 37 0.804862 8 H s 51 0.808537 12 H s + 50 -0.740460 11 H s 35 0.698076 7 H s + 32 0.678461 6 C py 36 -0.575844 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.149208D+00 + MO Center= -4.5D-01, -2.7D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.844416 2 C px 17 0.833021 2 C py + 24 0.835634 5 H s 7 0.828228 1 C px + 22 0.683828 4 H s 9 -0.611456 1 C pz + 35 -0.570989 7 H s 47 0.572806 10 C py + 50 -0.526527 11 H s 15 0.522800 2 C s + + Vector 47 Occ=0.000000D+00 E= 1.220786D+00 + MO Center= 1.2D-01, 2.2D-01, -9.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.582589 2 C px 17 -2.047649 2 C py + 30 -1.866926 6 C s 46 -1.499051 10 C px + 31 1.392602 6 C px 45 1.155167 10 C s + 18 0.818536 2 C pz 49 -0.646142 11 H s + 34 0.621139 7 H s 6 0.574739 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.470344D+00 + MO Center= 2.8D-01, -3.6D-01, -2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.833944 2 C px 17 2.306388 2 C py + 45 -1.804790 10 C s 32 -1.539669 6 C py + 6 1.456027 1 C s 46 -0.976761 10 C px + 30 -0.887652 6 C s 31 -0.891618 6 C px + 18 -0.860643 2 C pz 7 0.838606 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.504320D+00 + MO Center= 5.3D-01, -1.5D-01, 5.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.215171 6 C s 6 1.597960 1 C s + 26 -1.237384 6 C s 18 -0.987230 2 C pz + 41 -0.935139 10 C s 45 0.840287 10 C s + 17 0.779808 2 C py 35 -0.728536 7 H s + 2 -0.647283 1 C s 33 0.515276 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.664724D+00 + MO Center= 5.5D-01, 6.0D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.736565 10 C s 30 -2.629748 6 C s + 17 -1.739115 2 C py 41 -1.566347 10 C s + 26 1.142961 6 C s 16 0.839622 2 C px + 15 -0.759558 2 C s 47 -0.720579 10 C py + 31 0.606694 6 C px 48 0.550344 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.881781D+00 + MO Center= -3.2D-01, -3.7D-01, 6.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.113487 1 C s 30 -2.834873 6 C s + 16 2.654887 2 C px 45 -2.516079 10 C s + 15 2.281981 2 C s 2 -1.569358 1 C s + 17 1.406559 2 C py 32 -1.081501 6 C py + 26 0.822013 6 C s 11 -0.772718 2 C s + + Vector 52 Occ=0.000000D+00 E= 2.091656D+00 + MO Center= -1.9D-01, -2.9D-01, -9.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.223637 2 C s 6 -3.210272 1 C s + 30 -2.059506 6 C s 11 -1.832637 2 C s + 45 -1.198003 10 C s 2 1.167216 1 C s + 7 -0.671686 1 C px 32 -0.591267 6 C py + 38 -0.512864 9 H s 31 0.508314 6 C px center of mass -------------- - x = 0.10325040 y = -0.12752050 z = 0.04833659 + x = 0.10325323 y = -0.12752491 z = 0.04832519 moments of inertia (a.u.) ------------------ - 192.138641574161 -16.806088203650 -6.461768423726 - -16.806088203650 222.640386902336 46.337340042917 - -6.461768423726 46.337340042917 356.410414490328 + 192.137856542206 -16.806475795529 -6.462038550173 + -16.806475795529 222.639947763627 46.337132698390 + -6.462038550173 46.337132698390 356.409385193726 Multipole analysis of the density --------------------------------- @@ -26533,19 +41260,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.401060 -1.494069 -1.494069 2.587079 - 1 0 1 0 -0.018197 2.190923 2.190923 -4.400043 - 1 0 0 1 -0.109541 -0.662673 -0.662673 1.215806 + 1 1 0 0 -0.400637 -1.493894 -1.493894 2.587151 + 1 0 1 0 -0.019007 2.190574 2.190574 -4.400156 + 1 0 0 1 -0.109462 -0.662488 -0.662488 1.215515 - 2 2 0 0 -19.904361 -72.792303 -72.792303 125.680246 - 2 1 1 0 1.050642 -5.362569 -5.362569 11.775781 - 2 1 0 1 -0.543898 -1.959783 -1.959783 3.375668 - 2 0 2 0 -20.445578 -62.774140 -62.774140 105.102701 - 2 0 1 1 0.387472 14.380530 14.380530 -28.373588 - 2 0 0 2 -20.527735 -21.837607 -21.837607 23.147479 + 2 2 0 0 -19.903325 -72.791626 -72.791626 125.679928 + 2 1 1 0 1.050023 -5.362976 -5.362976 11.775975 + 2 1 0 1 -0.543936 -1.959859 -1.959859 3.375783 + 2 0 2 0 -20.446325 -62.774292 -62.774292 105.102258 + 2 0 1 1 0.388043 14.380703 14.380703 -28.373363 + 2 0 0 2 -20.527284 -21.837316 -21.837316 23.147348 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -26566,28 +41354,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.333519 -1.424519 0.296297 0.000327 -0.000464 -0.006873 - 2 C 0.199642 -0.101053 0.100170 -0.011438 0.044212 -0.008591 - 3 H -2.859728 -2.207124 -1.515351 0.003603 0.003116 0.008500 - 4 H -3.820680 -0.142040 0.869639 0.004883 -0.007117 -0.002779 - 5 H -2.258513 -2.959332 1.641606 -0.002232 0.006485 -0.005927 - 6 C 2.400734 -1.352218 0.596159 -0.018005 0.010383 -0.025062 - 7 H 2.431514 -2.895734 1.893352 0.000895 0.020001 0.005441 - 8 H 4.153973 -0.306055 0.435688 -0.002613 -0.000080 -0.000728 - 9 H 0.859165 -0.151709 -2.633077 0.022363 -0.049738 -0.024716 - 10 C 0.267518 2.421779 -0.743248 -0.008412 -0.026624 0.045611 - 11 H -1.234782 3.682815 -0.181401 0.011933 -0.000207 0.016981 - 12 H 2.109878 3.315203 -0.790914 -0.001303 0.000033 -0.001857 + 1 C -2.333516 -1.424524 0.296286 0.000323 -0.000465 -0.006872 + 2 C 0.199650 -0.101075 0.100130 -0.011445 0.044220 -0.008589 + 3 H -2.859727 -2.207122 -1.515356 0.003607 0.003117 0.008500 + 4 H -3.820672 -0.142033 0.869644 0.004883 -0.007118 -0.002779 + 5 H -2.258503 -2.959328 1.641603 -0.002230 0.006482 -0.005925 + 6 C 2.400736 -1.352208 0.596158 -0.017999 0.010375 -0.025069 + 7 H 2.431501 -2.895712 1.893355 0.000894 0.019999 0.005452 + 8 H 4.153956 -0.306051 0.435691 -0.002614 -0.000081 -0.000726 + 9 H 0.859153 -0.151710 -2.633052 0.022357 -0.049726 -0.024725 + 10 C 0.267520 2.421774 -0.743256 -0.008404 -0.026612 0.045625 + 11 H -1.234779 3.682813 -0.181371 0.011938 -0.000217 0.016967 + 12 H 2.109883 3.315190 -0.790916 -0.001310 0.000026 -0.001860 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.19115798894660 + neb: final energy -156.19115843704719 neb: running bead 7 NWChem DFT Module @@ -26597,6 +41385,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -26613,9 +41411,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -26644,7 +41442,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -26656,313 +41454,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 174.0 - Time prior to 1st pass: 174.0 + Time after variat. SCF: 30.9 + Time prior to 1st pass: 30.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.956D+05 #integrals = 8.922D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2521333244 -2.78D+02 7.65D-04 8.66D-04 174.5 - d= 0,ls=0.0,diis 2 -156.2523225388 -1.89D-04 2.05D-04 3.35D-05 174.8 - d= 0,ls=0.0,diis 3 -156.2523174036 5.14D-06 1.49D-04 7.90D-05 175.1 - d= 0,ls=0.0,diis 4 -156.2523277167 -1.03D-05 3.15D-05 1.41D-06 175.4 - d= 0,ls=0.0,diis 5 -156.2523279314 -2.15D-07 7.56D-06 1.93D-07 175.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2523279555 -2.41D-08 2.19D-06 8.70D-09 176.0 - d= 0,ls=0.0,diis 7 -156.2523279567 -1.21D-09 1.63D-06 1.45D-09 176.3 + d= 0,ls=0.0,diis 1 -156.2521315005 -2.78D+02 7.65D-04 8.67D-04 31.0 + d= 0,ls=0.0,diis 2 -156.2523207671 -1.89D-04 2.09D-04 3.50D-05 31.0 + d= 0,ls=0.0,diis 3 -156.2523152627 5.50D-06 1.52D-04 8.31D-05 31.0 + d= 0,ls=0.0,diis 4 -156.2523261357 -1.09D-05 3.15D-05 1.40D-06 31.1 + d= 0,ls=0.0,diis 5 -156.2523263480 -2.12D-07 7.67D-06 1.99D-07 31.1 - Total DFT energy = -156.252327956742 - One electron energy = -448.394090370565 - Coulomb energy = 195.435055754782 - Exchange-Corr. energy = -24.570685614909 - Nuclear repulsion energy = 121.277392273950 + Total DFT energy = -156.252326348044 + One electron energy = -448.393584804053 + Coulomb energy = 195.434426272996 + Exchange-Corr. energy = -24.570639171757 + Nuclear repulsion energy = 121.277471354770 - Numeric. integr. density = 32.000024480673 + Numeric. integr. density = 32.000024488052 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007777D+01 + Vector 1 Occ=2.000000D+00 E=-1.013774D+01 + MO Center= 1.6D-01, 1.2D+00, -4.6D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.963966 10 C s 10 -0.206824 2 C s + 41 0.107480 10 C s 45 -0.085646 10 C s + 15 0.034317 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013648D+01 + MO Center= 1.2D-01, -3.0D-02, 6.3D-02, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.964230 2 C s 40 0.207020 10 C s + 11 0.110321 2 C s 15 -0.097739 2 C s + 30 0.032056 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011451D+01 + MO Center= -1.2D+00, -7.8D-01, 1.6D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986122 1 C s 2 0.112727 1 C s + 6 -0.095849 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.007776D+01 MO Center= 1.3D+00, -7.1D-01, 4.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985496 6 C s + 25 0.985496 6 C s 26 0.107175 6 C s + 30 -0.082458 6 C s - Vector 5 Occ=2.000000D+00 E=-8.308622D-01 + Vector 5 Occ=2.000000D+00 E=-8.308689D-01 MO Center= 1.0D-01, 4.8D-02, -6.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.394595 2 C s 45 0.234619 10 C s - 6 0.188713 1 C s 10 -0.170220 2 C s - 11 0.167618 2 C s + 15 0.394598 2 C s 45 0.234623 10 C s + 6 0.188719 1 C s 10 -0.170220 2 C s + 11 0.167618 2 C s 30 0.142463 6 C s + 41 0.113281 10 C s 40 -0.112380 10 C s + 26 0.095710 6 C s 2 0.089133 1 C s - Vector 6 Occ=2.000000D+00 E=-7.009492D-01 + Vector 6 Occ=2.000000D+00 E=-7.009562D-01 MO Center= -7.4D-01, -3.1D-01, 3.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.552748 1 C s 45 -0.306477 10 C s - 1 -0.182089 1 C s 2 0.172537 1 C s + 6 0.552747 1 C s 45 -0.306490 10 C s + 1 -0.182087 1 C s 2 0.172537 1 C s + 12 -0.119622 2 C px 23 0.109349 5 H s + 13 -0.107289 2 C py 19 0.106451 3 H s + 40 0.105434 10 C s 21 0.104367 4 H s - Vector 7 Occ=2.000000D+00 E=-6.688190D-01 + Vector 7 Occ=2.000000D+00 E=-6.688187D-01 MO Center= 6.1D-01, -4.6D-02, 1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416445 6 C s 45 -0.362483 10 C s - 26 0.174719 6 C s 25 -0.169034 6 C s + 30 0.416432 6 C s 45 -0.362476 10 C s + 26 0.174721 6 C s 25 -0.169035 6 C s + 12 0.145972 2 C px 13 -0.143662 2 C py + 40 0.121311 10 C s 41 -0.120248 10 C s + 6 -0.115729 1 C s 34 0.105423 7 H s - Vector 8 Occ=2.000000D+00 E=-5.282261D-01 + Vector 8 Occ=2.000000D+00 E=-5.282292D-01 MO Center= 2.8D-01, 2.9D-01, 3.0D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.459016 2 C s 45 -0.289048 10 C s - 30 -0.262177 6 C s 43 -0.218854 10 C py - 6 -0.173249 1 C s + 15 0.459005 2 C s 45 -0.289049 10 C s + 30 -0.262170 6 C s 43 -0.218864 10 C py + 6 -0.173255 1 C s 3 0.125579 1 C px + 51 -0.125834 12 H s 49 -0.121535 11 H s + 27 -0.119856 6 C px 10 -0.112367 2 C s - Vector 9 Occ=2.000000D+00 E=-4.722982D-01 + Vector 9 Occ=2.000000D+00 E=-4.723034D-01 MO Center= -1.1D-01, 1.7D-01, -1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.185657 10 C px 3 -0.157959 1 C px - 49 -0.155389 11 H s + 42 0.185657 10 C px 3 -0.157961 1 C px + 49 -0.155390 11 H s 12 0.139146 2 C px + 14 -0.133128 2 C pz 16 0.132646 2 C px + 6 0.129010 1 C s 46 0.128094 10 C px + 43 -0.126352 10 C py 19 0.121739 3 H s - Vector 10 Occ=2.000000D+00 E=-4.501530D-01 + Vector 10 Occ=2.000000D+00 E=-4.501542D-01 MO Center= 3.1D-01, -1.5D-01, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.224640 6 C px 30 0.198382 6 C s - 4 0.178713 1 C py 42 -0.165834 10 C px - 13 0.157656 2 C py + 27 0.224636 6 C px 30 0.198412 6 C s + 4 0.178716 1 C py 42 -0.165833 10 C px + 13 0.157660 2 C py 51 -0.137133 12 H s + 12 -0.135275 2 C px 36 0.131296 8 H s + 43 -0.130609 10 C py 23 -0.127204 5 H s - Vector 11 Occ=2.000000D+00 E=-4.292249D-01 + Vector 11 Occ=2.000000D+00 E=-4.292300D-01 MO Center= -4.8D-01, -4.2D-01, 7.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.230527 1 C pz 9 0.176503 1 C pz - 28 0.176233 6 C py 21 0.163438 4 H s + 5 0.230535 1 C pz 9 0.176511 1 C pz + 28 0.176224 6 C py 21 0.163437 4 H s + 22 0.138310 4 H s 19 -0.136520 3 H s + 3 -0.132385 1 C px 13 0.127178 2 C py + 20 -0.124689 3 H s 32 0.114171 6 C py - Vector 12 Occ=2.000000D+00 E=-3.874408D-01 + Vector 12 Occ=2.000000D+00 E=-3.874443D-01 MO Center= -1.5D-01, -3.4D-01, -1.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.234410 1 C pz 9 0.189689 1 C pz - 28 -0.189323 6 C py 19 -0.164260 3 H s - 20 -0.151944 3 H s + 5 0.234415 1 C pz 9 0.189692 1 C pz + 28 -0.189322 6 C py 19 -0.164264 3 H s + 20 -0.151946 3 H s 12 -0.145327 2 C px + 35 0.142511 7 H s 34 0.139639 7 H s + 43 -0.136856 10 C py 49 -0.125362 11 H s - Vector 13 Occ=2.000000D+00 E=-3.732283D-01 + Vector 13 Occ=2.000000D+00 E=-3.732315D-01 MO Center= -4.1D-01, -2.1D-01, 1.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.276437 1 C py 8 0.222552 1 C py - 23 -0.199508 5 H s 42 0.196411 10 C px - 24 -0.187278 5 H s 21 0.150079 4 H s + 4 0.276451 1 C py 8 0.222563 1 C py + 23 -0.199507 5 H s 42 0.196424 10 C px + 24 -0.187274 5 H s 21 0.150067 4 H s + 51 0.148717 12 H s 52 0.145693 12 H s + 46 0.143572 10 C px 22 0.140595 4 H s - Vector 14 Occ=2.000000D+00 E=-3.493545D-01 + Vector 14 Occ=2.000000D+00 E=-3.493582D-01 MO Center= 3.2D-01, -1.6D-01, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.262077 1 C px 12 -0.248167 2 C px - 27 0.214395 6 C px 7 0.204294 1 C px - 37 0.196563 8 H s 36 0.173844 8 H s - 16 -0.169198 2 C px 52 0.150655 12 H s + 3 0.262072 1 C px 12 -0.248164 2 C px + 27 0.214417 6 C px 7 0.204290 1 C px + 37 0.196568 8 H s 36 0.173854 8 H s + 16 -0.169199 2 C px 52 0.150640 12 H s + 31 0.139029 6 C px 42 0.137777 10 C px - Vector 15 Occ=2.000000D+00 E=-3.333586D-01 + Vector 15 Occ=2.000000D+00 E=-3.333615D-01 MO Center= 1.3D-01, 1.6D-01, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.243659 2 C py 44 0.211198 10 C pz - 39 -0.206925 9 H s 48 0.184777 10 C pz - 17 0.177126 2 C py 29 0.176324 6 C pz + 13 0.243670 2 C py 44 0.211183 10 C pz + 39 -0.206915 9 H s 48 0.184763 10 C pz + 17 0.177125 2 C py 29 0.176332 6 C pz + 33 0.146371 6 C pz 43 -0.146370 10 C py + 50 -0.144523 11 H s 42 0.130513 10 C px - Vector 16 Occ=2.000000D+00 E=-1.922220D-01 + Vector 16 Occ=2.000000D+00 E=-1.922212D-01 MO Center= 6.9D-01, -1.4D-01, -7.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.336425 6 C pz 18 0.295287 2 C pz - 29 0.282294 6 C pz 48 -0.277130 10 C pz - 39 0.248227 9 H s 14 0.241381 2 C pz - 32 0.233639 6 C py 44 -0.228321 10 C pz - 28 0.206585 6 C py + 33 0.336414 6 C pz 18 0.295305 2 C pz + 29 0.282287 6 C pz 48 -0.277130 10 C pz + 39 0.248222 9 H s 14 0.241392 2 C pz + 32 0.233639 6 C py 44 -0.228316 10 C pz + 28 0.206589 6 C py 15 -0.117224 2 C s - Vector 17 Occ=0.000000D+00 E= 9.137214D-03 + Vector 17 Occ=0.000000D+00 E= 9.126176D-03 MO Center= 1.7D-01, 5.5D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.031649 9 H s 45 -0.652180 10 C s - 48 0.545657 10 C pz 44 0.284227 10 C pz - 50 0.271510 11 H s 38 0.229407 9 H s - 20 0.211176 3 H s 6 -0.204337 1 C s - 15 -0.159895 2 C s + 39 1.031621 9 H s 45 -0.652213 10 C s + 48 0.545666 10 C pz 44 0.284236 10 C pz + 50 0.271529 11 H s 38 0.229409 9 H s + 20 0.211133 3 H s 6 -0.204314 1 C s + 15 -0.159872 2 C s 30 -0.146342 6 C s - Vector 18 Occ=0.000000D+00 E= 3.972707D-02 + Vector 18 Occ=0.000000D+00 E= 3.972646D-02 MO Center= 4.4D-01, -3.3D-01, 5.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.678599 2 C pz 33 -0.503671 6 C pz - 20 0.395770 3 H s 14 0.362328 2 C pz - 32 -0.306819 6 C py 45 0.296173 10 C s - 39 0.262480 9 H s 30 0.256785 6 C s - 29 -0.248915 6 C pz 50 -0.242154 11 H s + 18 0.678610 2 C pz 33 -0.503691 6 C pz + 20 0.395794 3 H s 14 0.362332 2 C pz + 32 -0.306809 6 C py 45 0.296119 10 C s + 39 0.262601 9 H s 30 0.256738 6 C s + 29 -0.248920 6 C pz 50 -0.242136 11 H s - Vector 19 Occ=0.000000D+00 E= 1.334489D-01 + Vector 19 Occ=0.000000D+00 E= 1.334483D-01 MO Center= -1.6D-02, -3.2D-02, 1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.403829 1 C s 52 -0.936330 12 H s - 24 -0.878890 5 H s 45 0.737285 10 C s - 22 -0.682796 4 H s 37 -0.656282 8 H s - 30 0.560030 6 C s 20 -0.494535 3 H s - 47 0.494817 10 C py 31 0.463488 6 C px + 6 1.403886 1 C s 52 -0.936393 12 H s + 24 -0.878860 5 H s 45 0.737351 10 C s + 22 -0.682888 4 H s 37 -0.656190 8 H s + 30 0.559904 6 C s 20 -0.494556 3 H s + 47 0.494844 10 C py 31 0.463436 6 C px - Vector 20 Occ=0.000000D+00 E= 1.632972D-01 + Vector 20 Occ=0.000000D+00 E= 1.632911D-01 MO Center= -4.2D-01, 8.3D-01, -3.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.203090 11 H s 22 0.889067 4 H s - 46 0.878170 10 C px 52 -0.831701 12 H s - 7 0.710470 1 C px 48 -0.376204 10 C pz - 47 -0.372449 10 C py 37 -0.351550 8 H s - 24 -0.337705 5 H s 39 -0.328254 9 H s + 50 1.203027 11 H s 22 0.889317 4 H s + 46 0.878145 10 C px 52 -0.831684 12 H s + 7 0.710455 1 C px 48 -0.376161 10 C pz + 47 -0.372518 10 C py 37 -0.351300 8 H s + 24 -0.338013 5 H s 39 -0.328255 9 H s - Vector 21 Occ=0.000000D+00 E= 1.722913D-01 + Vector 21 Occ=0.000000D+00 E= 1.722927D-01 MO Center= -1.9D-01, -7.7D-01, 5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.050787 5 H s 8 0.969985 1 C py - 35 0.904660 7 H s 22 -0.872683 4 H s - 37 -0.735573 8 H s 32 0.593791 6 C py - 33 -0.391786 6 C pz 52 -0.270905 12 H s - 4 0.261643 1 C py 47 0.253690 10 C py + 24 1.050716 5 H s 8 0.969960 1 C py + 35 0.904676 7 H s 22 -0.872498 4 H s + 37 -0.735552 8 H s 32 0.593739 6 C py + 33 -0.391806 6 C pz 52 -0.271124 12 H s + 4 0.261636 1 C py 47 0.253472 10 C py - Vector 22 Occ=0.000000D+00 E= 1.823392D-01 + Vector 22 Occ=0.000000D+00 E= 1.823338D-01 MO Center= -6.8D-01, 2.9D-01, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.731686 1 C s 45 -1.240283 10 C s - 50 1.057626 11 H s 20 -1.021676 3 H s - 52 0.730270 12 H s 22 -0.710734 4 H s - 24 -0.572305 5 H s 47 -0.543142 10 C py - 17 0.305315 2 C py 48 -0.306810 10 C pz + 6 1.731568 1 C s 45 -1.240404 10 C s + 50 1.057714 11 H s 20 -1.021607 3 H s + 52 0.730385 12 H s 22 -0.710638 4 H s + 24 -0.572368 5 H s 47 -0.543207 10 C py + 17 0.305318 2 C py 48 -0.306837 10 C pz - Vector 23 Occ=0.000000D+00 E= 2.048421D-01 - MO Center= 8.1D-01, -1.0D-01, 1.4D-01, r^2= 5.8D+00 + Vector 23 Occ=0.000000D+00 E= 2.048461D-01 + MO Center= 8.0D-01, -1.0D-01, 1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.538997 6 C s 45 -1.355020 10 C s - 37 -1.029698 8 H s 35 -0.962880 7 H s - 52 0.798249 12 H s 20 0.752549 3 H s - 15 0.653974 2 C s 6 -0.588184 1 C s - 50 0.575751 11 H s 9 0.526628 1 C pz + 30 1.537899 6 C s 45 -1.354948 10 C s + 37 -1.029153 8 H s 35 -0.962323 7 H s + 52 0.798020 12 H s 20 0.753985 3 H s + 15 0.654717 2 C s 6 -0.588195 1 C s + 50 0.575700 11 H s 9 0.527896 1 C pz - Vector 24 Occ=0.000000D+00 E= 2.107374D-01 - MO Center= -6.9D-01, -8.5D-01, 3.0D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.107377D-01 + MO Center= -6.9D-01, -8.5D-01, 3.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.319497 3 H s 9 1.193329 1 C pz - 30 -1.161544 6 C s 22 -0.846946 4 H s - 24 -0.810335 5 H s 37 0.640091 8 H s - 35 0.580833 7 H s 15 0.502765 2 C s - 18 -0.324293 2 C pz 5 0.307028 1 C pz + 20 1.318734 3 H s 9 1.192767 1 C pz + 30 -1.163155 6 C s 22 -0.846765 4 H s + 24 -0.810232 5 H s 37 0.641261 8 H s + 35 0.581752 7 H s 15 0.502012 2 C s + 18 -0.323890 2 C pz 5 0.306882 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.453386D-01 + Vector 25 Occ=0.000000D+00 E= 2.453403D-01 MO Center= 2.6D-01, -1.8D-01, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -0.985091 7 H s 24 0.921972 5 H s - 52 -0.898769 12 H s 46 0.869334 10 C px - 50 0.833497 11 H s 37 0.812044 8 H s - 7 -0.713999 1 C px 22 -0.695630 4 H s - 32 -0.639929 6 C py 6 -0.591284 1 C s + 35 -0.985110 7 H s 24 0.921979 5 H s + 52 -0.898740 12 H s 46 0.869327 10 C px + 50 0.833418 11 H s 37 0.812049 8 H s + 7 -0.714189 1 C px 22 -0.695451 4 H s + 32 -0.639926 6 C py 6 -0.591625 1 C s - Vector 26 Occ=0.000000D+00 E= 2.631459D-01 + Vector 26 Occ=0.000000D+00 E= 2.631432D-01 MO Center= -3.4D-01, -2.6D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.910672 2 C s 6 -1.173057 1 C s - 7 -0.976121 1 C px 45 -0.904110 10 C s - 47 0.862646 10 C py 30 -0.792981 6 C s - 8 -0.789034 1 C py 16 -0.746960 2 C px - 35 0.699547 7 H s 31 0.556290 6 C px + 15 2.910567 2 C s 6 -1.172869 1 C s + 7 -0.975976 1 C px 45 -0.904182 10 C s + 47 0.862735 10 C py 30 -0.793115 6 C s + 8 -0.789076 1 C py 16 -0.746878 2 C px + 35 0.699834 7 H s 31 0.556261 6 C px - Vector 27 Occ=0.000000D+00 E= 3.607503D-01 + Vector 27 Occ=0.000000D+00 E= 3.607488D-01 MO Center= 3.3D-01, 2.3D-01, -4.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.924315 2 C py 45 -1.771918 10 C s - 47 1.664978 10 C py 16 1.610292 2 C px - 15 1.369783 2 C s 32 -1.345733 6 C py - 7 1.175724 1 C px 6 1.055870 1 C s - 37 1.017151 8 H s 35 -0.971552 7 H s + 17 1.924334 2 C py 45 -1.771873 10 C s + 47 1.664955 10 C py 16 1.610227 2 C px + 15 1.369642 2 C s 32 -1.345756 6 C py + 7 1.175731 1 C px 6 1.055872 1 C s + 37 1.017250 8 H s 35 -0.971642 7 H s - Vector 28 Occ=0.000000D+00 E= 4.316241D-01 + Vector 28 Occ=0.000000D+00 E= 4.316276D-01 MO Center= 9.7D-01, -4.7D-01, 2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.749506 6 C s 31 -2.450344 6 C px - 16 -2.433776 2 C px 15 -1.902635 2 C s - 17 1.788369 2 C py 32 1.048177 6 C py - 46 0.880307 10 C px 18 -0.865575 2 C pz - 8 -0.856909 1 C py 47 0.826682 10 C py + 30 2.749479 6 C s 31 -2.450334 6 C px + 16 -2.433794 2 C px 15 -1.902684 2 C s + 17 1.788279 2 C py 32 1.048169 6 C py + 46 0.880298 10 C px 18 -0.865582 2 C pz + 8 -0.856907 1 C py 47 0.826624 10 C py - Vector 29 Occ=0.000000D+00 E= 6.448565D-01 + Vector 29 Occ=0.000000D+00 E= 6.448526D-01 MO Center= -5.1D-01, 4.6D-02, -8.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.593577 1 C py 46 -0.518101 10 C px - 4 -0.463340 1 C py 42 0.414846 10 C px - 23 0.387826 5 H s 47 -0.357257 10 C py - 9 -0.345617 1 C pz 43 0.334143 10 C py - 27 -0.309096 6 C px 21 -0.292515 4 H s + 8 0.593591 1 C py 46 -0.518133 10 C px + 4 -0.463354 1 C py 42 0.414868 10 C px + 23 0.387815 5 H s 47 -0.357263 10 C py + 9 -0.345656 1 C pz 43 0.334144 10 C py + 27 -0.309063 6 C px 21 -0.292501 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.770964D-01 + MO Center= -3.3D-01, -4.3D-01, -3.4D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.881600 1 C px 3 -0.644467 1 C px + 46 -0.525086 10 C px 16 0.521891 2 C px + 32 -0.475294 6 C py 9 -0.410319 1 C pz + 47 0.368551 10 C py 39 0.345021 9 H s + 6 0.329751 1 C s 15 -0.292782 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.187757D-01 + MO Center= -3.4D-01, -2.4D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.657535 1 C px 8 0.643118 1 C py + 9 0.535289 1 C pz 16 0.506869 2 C px + 15 -0.472786 2 C s 48 0.441636 10 C pz + 3 -0.424741 1 C px 44 -0.423501 10 C pz + 14 -0.390316 2 C pz 19 0.350173 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.393623D-01 + MO Center= 1.3D-02, 2.9D-01, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.744924 10 C py 9 0.639423 1 C pz + 44 0.523745 10 C pz 16 -0.496992 2 C px + 48 -0.456736 10 C pz 43 -0.436818 10 C py + 29 -0.376376 6 C pz 15 0.371269 2 C s + 5 -0.335414 1 C pz 33 0.333817 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.771382D-01 + MO Center= 3.5D-01, 3.2D-01, -5.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.075078 9 H s 18 0.915330 2 C pz + 38 -0.657483 9 H s 9 -0.606237 1 C pz + 48 0.456681 10 C pz 33 -0.422483 6 C pz + 14 -0.420346 2 C pz 31 0.416590 6 C px + 7 -0.388034 1 C px 47 0.363389 10 C py + + Vector 34 Occ=0.000000D+00 E= 7.935902D-01 + MO Center= 6.0D-01, 1.9D-01, -1.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.854953 6 C pz 47 0.802489 10 C py + 18 -0.746367 2 C pz 48 0.737104 10 C pz + 29 -0.680771 6 C pz 44 -0.546906 10 C pz + 30 0.412417 6 C s 8 -0.399207 1 C py + 16 -0.383827 2 C px 15 0.338300 2 C s + + Vector 35 Occ=0.000000D+00 E= 8.008026D-01 + MO Center= 4.2D-01, -3.6D-02, 7.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.917384 2 C px 9 -0.755365 1 C pz + 30 -0.752792 6 C s 28 -0.561539 6 C py + 48 -0.537629 10 C pz 32 0.533286 6 C py + 18 0.496766 2 C pz 17 -0.476342 2 C py + 44 0.455859 10 C pz 47 -0.399330 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.581377D-01 + MO Center= 1.5D-01, -1.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.114311 2 C py 47 0.891135 10 C py + 18 -0.845908 2 C pz 7 0.653065 1 C px + 13 -0.586627 2 C py 34 0.484529 7 H s + 14 0.461775 2 C pz 45 -0.440751 10 C s + 8 0.379859 1 C py 39 -0.359004 9 H s + + Vector 37 Occ=0.000000D+00 E= 8.698400D-01 + MO Center= 7.4D-01, -4.2D-01, 3.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.856893 2 C px 7 0.691251 1 C px + 12 -0.680412 2 C px 31 0.624602 6 C px + 36 -0.599085 8 H s 27 -0.440889 6 C px + 34 -0.406645 7 H s 33 0.375356 6 C pz + 17 0.361009 2 C py 32 -0.304964 6 C py + + Vector 38 Occ=0.000000D+00 E= 9.081632D-01 + MO Center= -3.7D-01, -1.0D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.642165 2 C py 8 -1.308080 1 C py + 30 0.847045 6 C s 16 -0.725749 2 C px + 45 -0.724163 10 C s 22 0.688349 4 H s + 50 0.644991 11 H s 7 0.603599 1 C px + 48 -0.580454 10 C pz 4 0.530470 1 C py + + Vector 39 Occ=0.000000D+00 E= 9.730834D-01 + MO Center= 3.2D-01, 2.6D-01, -2.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.370855 2 C px 46 -1.104486 10 C px + 52 0.865971 12 H s 30 -0.848673 6 C s + 6 0.721353 1 C s 8 0.681947 1 C py + 32 -0.633348 6 C py 39 -0.636031 9 H s + 37 0.602471 8 H s 51 -0.516422 12 H s + + Vector 40 Occ=0.000000D+00 E= 9.970850D-01 + MO Center= -4.4D-01, -1.5D-01, -1.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.129287 1 C pz 46 -1.113480 10 C px + 17 0.958889 2 C py 24 -0.901868 5 H s + 8 -0.859127 1 C py 45 -0.808985 10 C s + 20 0.739982 3 H s 52 0.685633 12 H s + 7 0.650351 1 C px 50 -0.635507 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.032231D+00 + MO Center= -2.1D-01, 2.6D-01, -2.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.978020 11 H s 32 0.879399 6 C py + 46 0.864149 10 C px 16 -0.752316 2 C px + 20 0.662795 3 H s 18 -0.619746 2 C pz + 49 -0.619111 11 H s 17 -0.596033 2 C py + 35 0.583881 7 H s 6 -0.578869 1 C s + + Vector 42 Occ=0.000000D+00 E= 1.063913D+00 + MO Center= -3.6D-01, -4.2D-01, 1.6D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.081343 4 H s 32 1.056946 6 C py + 35 0.920057 7 H s 37 -0.908269 8 H s + 20 -0.769769 3 H s 8 -0.720468 1 C py + 46 -0.689305 10 C px 31 0.650010 6 C px + 50 -0.619319 11 H s 21 -0.569713 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.083002D+00 + MO Center= 2.0D-01, -4.1D-01, 5.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.073784 8 H s 35 -0.816470 7 H s + 20 -0.805944 3 H s 31 -0.701330 6 C px + 32 -0.673124 6 C py 33 0.597490 6 C pz + 52 -0.590160 12 H s 21 -0.561479 4 H s + 22 0.549363 4 H s 19 0.516504 3 H s + + Vector 44 Occ=0.000000D+00 E= 1.092961D+00 + MO Center= -8.2D-01, -7.7D-01, 2.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.931796 5 H s 24 -0.810215 5 H s + 46 0.675555 10 C px 32 -0.587097 6 C py + 21 -0.527381 4 H s 31 -0.427905 6 C px + 22 0.401896 4 H s 17 -0.374025 2 C py + 45 0.372233 10 C s 20 0.369209 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.136739D+00 + MO Center= -1.7D-01, 6.0D-01, -9.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.538618 2 C py 47 1.322800 10 C py + 52 -0.976558 12 H s 50 -0.867674 11 H s + 49 0.619325 11 H s 31 -0.597617 6 C px + 24 0.554015 5 H s 30 0.522595 6 C s + 16 -0.501400 2 C px 43 -0.502805 10 C py + + Vector 46 Occ=0.000000D+00 E= 1.141347D+00 + MO Center= 1.7D-01, -4.0D-01, 2.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.917849 7 H s 24 0.903268 5 H s + 31 0.879023 6 C px 37 -0.662214 8 H s + 32 -0.610472 6 C py 46 0.594745 10 C px + 51 -0.563616 12 H s 23 -0.510407 5 H s + 7 0.487961 1 C px 33 0.482703 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.208822D+00 + MO Center= 2.6D-01, 3.4D-01, -1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.187540 2 C px 30 -1.952242 6 C s + 46 -1.274690 10 C px 31 1.211926 6 C px + 17 -1.057181 2 C py 6 0.962041 1 C s + 15 0.909965 2 C s 45 0.887717 10 C s + 18 0.776919 2 C pz 12 -0.685314 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.469029D+00 + MO Center= 3.3D-01, -4.5D-01, 8.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.198962 2 C px 45 -1.855123 10 C s + 17 1.808804 2 C py 30 -1.811651 6 C s + 32 -1.316780 6 C py 26 0.843962 6 C s + 7 0.820097 1 C px 31 -0.803945 6 C px + 37 0.790381 8 H s 11 0.712509 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.508200D+00 + MO Center= 7.9D-01, -5.5D-01, 2.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.737906 2 C py 30 2.401539 6 C s + 6 1.701168 1 C s 45 -1.611035 10 C s + 18 -1.508516 2 C pz 32 -1.341674 6 C py + 31 -1.176386 6 C px 26 -1.135373 6 C s + 35 -1.005089 7 H s 33 0.932978 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.712714D+00 + MO Center= 2.6D-01, 7.7D-01, -1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.776260 10 C s 15 -2.054919 2 C s + 41 -1.722802 10 C s 6 1.465627 1 C s + 17 -0.995461 2 C py 30 -0.992030 6 C s + 47 -0.708408 10 C py 52 -0.674712 12 H s + 26 0.596830 6 C s 48 0.588863 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.848880D+00 + MO Center= 1.3D-01, -3.2D-01, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -3.456051 6 C s 15 3.393976 2 C s + 6 2.894379 1 C s 16 2.324641 2 C px + 45 -2.178592 10 C s 11 -1.198638 2 C s + 2 -1.191378 1 C s 32 -1.143302 6 C py + 26 1.039727 6 C s 17 0.971709 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.058165D+00 + MO Center= -4.7D-01, -3.4D-01, -6.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.189983 1 C s 15 -3.813539 2 C s + 30 1.577230 6 C s 2 -1.492089 1 C s + 11 1.390218 2 C s 17 1.115114 2 C py + 7 0.843356 1 C px 45 -0.800690 10 C s + 16 0.715591 2 C px 41 0.665568 10 C s center of mass -------------- - x = 0.12135782 y = -0.16534443 z = 0.06455128 + x = 0.12136285 y = -0.16534928 z = 0.06454648 moments of inertia (a.u.) ------------------ - 194.318379391371 -19.622268055164 -11.218967733778 - -19.622268055164 228.293272441568 55.400900009599 - -11.218967733778 55.400900009599 348.430587169337 + 194.318094749414 -19.622096776052 -11.219868050808 + -19.622096776052 228.293505775363 55.400804184210 + -11.219868050808 55.400804184210 348.430016023440 Multipole analysis of the density --------------------------------- @@ -26971,19 +42029,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.301708 -1.675273 -1.675273 3.048839 - 1 0 1 0 0.142687 2.753642 2.753642 -5.364596 - 1 0 0 1 -0.052619 -0.840959 -0.840959 1.629299 + 1 1 0 0 -0.301561 -1.675264 -1.675264 3.048967 + 1 0 1 0 0.142565 2.753643 2.753643 -5.364720 + 1 0 0 1 -0.052519 -0.840847 -0.840847 1.629176 - 2 2 0 0 -19.681685 -71.989961 -71.989961 124.298236 - 2 1 1 0 0.779858 -6.285200 -6.285200 13.350259 - 2 1 0 1 -0.364067 -3.385573 -3.385573 6.407079 - 2 0 2 0 -19.591406 -61.015139 -61.015139 102.438872 - 2 0 1 1 0.164526 17.218221 17.218221 -34.271916 - 2 0 0 2 -21.017425 -24.507015 -24.507015 27.996605 + 2 2 0 0 -19.681253 -71.989695 -71.989695 124.298137 + 2 1 1 0 0.779676 -6.285235 -6.285235 13.350146 + 2 1 0 1 -0.363968 -3.385738 -3.385738 6.407509 + 2 0 2 0 -19.591080 -61.014823 -61.014823 102.438566 + 2 0 1 1 0.164511 17.218123 17.218123 -34.271736 + 2 0 0 2 -21.017419 -24.507061 -24.507061 27.996703 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -27004,28 +42123,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.307203 -1.465834 0.311036 -0.001936 -0.001699 -0.007267 - 2 C 0.233590 -0.164770 0.165951 -0.012807 0.038652 -0.054691 - 3 H -2.877921 -2.169946 -1.526349 0.002034 0.001834 0.009008 - 4 H -3.773035 -0.187439 0.956804 0.005244 -0.006013 -0.002872 - 5 H -2.229855 -3.053191 1.595101 -0.001139 0.006946 -0.005019 - 6 C 2.396674 -1.335173 0.762789 -0.005129 -0.001343 -0.025238 - 7 H 2.411165 -2.935490 1.991148 -0.000653 0.019360 0.005057 - 8 H 4.169433 -0.321206 0.594197 -0.002466 0.000205 -0.000352 - 9 H 0.599266 0.341083 -2.792387 0.025827 -0.084072 -0.003878 - 10 C 0.303666 2.316855 -0.907700 -0.017544 0.017669 0.063368 - 11 H -1.160166 3.630276 -0.264175 0.009337 0.006121 0.024641 - 12 H 2.149587 3.224847 -0.917497 -0.000768 0.002340 -0.002756 + 1 C -2.307194 -1.465838 0.311025 -0.001935 -0.001700 -0.007269 + 2 C 0.233597 -0.164788 0.165927 -0.012813 0.038651 -0.054693 + 3 H -2.877925 -2.169944 -1.526354 0.002035 0.001835 0.009009 + 4 H -3.773030 -0.187433 0.956809 0.005242 -0.006012 -0.002871 + 5 H -2.229850 -3.053186 1.595095 -0.001139 0.006946 -0.005018 + 6 C 2.396687 -1.335169 0.762806 -0.005121 -0.001346 -0.025235 + 7 H 2.411155 -2.935470 1.991141 -0.000653 0.019365 0.005056 + 8 H 4.169416 -0.321205 0.594201 -0.002470 0.000202 -0.000351 + 9 H 0.599257 0.341076 -2.792385 0.025826 -0.084066 -0.003876 + 10 C 0.303663 2.316848 -0.907706 -0.017539 0.017662 0.063363 + 11 H -1.160163 3.630282 -0.264138 0.009335 0.006123 0.024640 + 12 H 2.149588 3.224841 -0.917502 -0.000768 0.002341 -0.002756 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.25232795674208 + neb: final energy -156.25232634804382 neb: running bead 8 NWChem DFT Module @@ -27035,6 +42154,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -27051,9 +42180,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -27082,7 +42211,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -27094,315 +42223,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 177.0 - Time prior to 1st pass: 177.0 + Time after variat. SCF: 31.4 + Time prior to 1st pass: 31.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.896D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3189513252 -2.77D+02 7.00D-04 9.67D-04 177.7 - d= 0,ls=0.0,diis 2 -156.3191443403 -1.93D-04 1.41D-04 2.09D-05 178.0 - d= 0,ls=0.0,diis 3 -156.3191443959 -5.56D-08 8.10D-05 2.68D-05 178.3 - d= 0,ls=0.0,diis 4 -156.3191475719 -3.18D-06 2.81D-05 1.72D-06 178.6 - d= 0,ls=0.0,diis 5 -156.3191477934 -2.22D-07 7.19D-06 2.50D-07 178.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3191478251 -3.17D-08 1.61D-06 4.11D-09 179.2 - d= 0,ls=0.0,diis 7 -156.3191478258 -7.06D-10 6.88D-07 2.85D-10 179.5 + d= 0,ls=0.0,diis 1 -156.3189484496 -2.77D+02 7.01D-04 9.68D-04 31.4 + d= 0,ls=0.0,diis 2 -156.3191417091 -1.93D-04 1.43D-04 2.13D-05 31.5 + d= 0,ls=0.0,diis 3 -156.3191416928 1.63D-08 8.22D-05 2.78D-05 31.5 + d= 0,ls=0.0,diis 4 -156.3191449886 -3.30D-06 2.82D-05 1.73D-06 31.5 + d= 0,ls=0.0,diis 5 -156.3191452112 -2.23D-07 7.20D-06 2.53D-07 31.6 - Total DFT energy = -156.319147825815 - One electron energy = -447.911548467561 - Coulomb energy = 195.218318598216 - Exchange-Corr. energy = -24.597784128702 - Nuclear repulsion energy = 120.971866172233 + Total DFT energy = -156.319145211169 + One electron energy = -447.912757807744 + Coulomb energy = 195.219488995894 + Exchange-Corr. energy = -24.597845730113 + Nuclear repulsion energy = 120.971969330794 - Numeric. integr. density = 31.999983314078 + Numeric. integr. density = 31.999983324302 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008803D+01 + Vector 1 Occ=2.000000D+00 E=-1.012781D+01 + MO Center= 1.4D-01, -1.0D-01, 9.4D-02, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.979828 2 C s 11 0.110589 2 C s + 40 -0.108321 10 C s 15 -0.099162 2 C s + 30 0.032494 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012525D+01 + MO Center= 1.8D-01, 1.2D+00, -5.5D-01, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.980073 10 C s 41 0.111019 10 C s + 10 0.107988 2 C s 45 -0.088808 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011254D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985793 1 C s 2 0.112654 1 C s + 6 -0.095679 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008802D+01 MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985400 6 C s + 25 0.985400 6 C s 26 0.106895 6 C s + 30 -0.082251 6 C s - Vector 5 Occ=2.000000D+00 E=-8.208790D-01 + Vector 5 Occ=2.000000D+00 E=-8.208807D-01 MO Center= 1.1D-01, -1.7D-03, -3.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.354003 2 C s 45 0.257496 10 C s - 6 0.201286 1 C s 11 0.169380 2 C s - 30 0.168196 6 C s 10 -0.165973 2 C s + 15 0.354005 2 C s 45 0.257487 10 C s + 6 0.201291 1 C s 11 0.169381 2 C s + 30 0.168194 6 C s 10 -0.165974 2 C s + 40 -0.111530 10 C s 41 0.110083 10 C s + 26 0.102414 6 C s 25 -0.092327 6 C s - Vector 6 Occ=2.000000D+00 E=-6.971367D-01 + Vector 6 Occ=2.000000D+00 E=-6.971384D-01 MO Center= -6.8D-01, -2.5D-01, -1.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.542457 1 C s 45 -0.353489 10 C s - 1 -0.177134 1 C s 2 0.167281 1 C s + 6 0.542462 1 C s 45 -0.353478 10 C s + 1 -0.177134 1 C s 2 0.167282 1 C s + 40 0.116338 10 C s 12 -0.110138 2 C px + 41 -0.109943 10 C s 13 -0.107298 2 C py + 23 0.107012 5 H s 19 0.102427 3 H s - Vector 7 Occ=2.000000D+00 E=-6.741652D-01 + Vector 7 Occ=2.000000D+00 E=-6.741649D-01 MO Center= 6.0D-01, -1.2D-01, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.420624 6 C s 45 -0.353520 10 C s - 26 0.177356 6 C s 25 -0.170009 6 C s - 6 -0.152239 1 C s + 30 0.420612 6 C s 45 -0.353533 10 C s + 26 0.177354 6 C s 25 -0.170006 6 C s + 6 -0.152226 1 C s 12 0.148891 2 C px + 13 -0.124314 2 C py 40 0.116139 10 C s + 41 -0.112696 10 C s 34 0.104592 7 H s - Vector 8 Occ=2.000000D+00 E=-5.208184D-01 + Vector 8 Occ=2.000000D+00 E=-5.208172D-01 MO Center= 3.4D-01, 5.9D-02, 8.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464495 2 C s 45 -0.257024 10 C s - 30 -0.255232 6 C s 43 -0.192379 10 C py - 6 -0.179941 1 C s 27 -0.154466 6 C px + 15 0.464492 2 C s 45 -0.257023 10 C s + 30 -0.255236 6 C s 43 -0.192376 10 C py + 6 -0.179941 1 C s 27 -0.154460 6 C px + 3 0.143749 1 C px 10 -0.123953 2 C s + 11 0.122635 2 C s 51 -0.117271 12 H s - Vector 9 Occ=2.000000D+00 E=-4.647521D-01 + Vector 9 Occ=2.000000D+00 E=-4.647522D-01 MO Center= -3.8D-02, 2.6D-01, -1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.184495 10 C py 49 0.170269 11 H s + 43 0.184495 10 C py 49 0.170272 11 H s + 14 0.143951 2 C pz 42 -0.138922 10 C px + 3 0.134133 1 C px 47 0.126441 10 C py + 50 0.126020 11 H s 19 -0.119874 3 H s + 27 -0.119555 6 C px 5 0.118031 1 C pz - Vector 10 Occ=2.000000D+00 E=-4.490487D-01 + Vector 10 Occ=2.000000D+00 E=-4.490484D-01 MO Center= 3.2D-01, -1.6D-01, 1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.203302 6 C px 42 -0.191583 10 C px - 4 0.186212 1 C py 12 -0.183356 2 C px - 30 0.177265 6 C s + 27 0.203303 6 C px 42 -0.191579 10 C px + 4 0.186218 1 C py 12 -0.183352 2 C px + 30 0.177279 6 C s 51 -0.144627 12 H s + 46 -0.138320 10 C px 16 -0.137098 2 C px + 23 -0.134794 5 H s 8 0.129573 1 C py - Vector 11 Occ=2.000000D+00 E=-4.328455D-01 + Vector 11 Occ=2.000000D+00 E=-4.328469D-01 MO Center= -8.6D-02, -3.2D-01, 1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.212983 6 C py 44 0.161542 10 C pz - 21 0.160326 4 H s + 28 0.212981 6 C py 44 0.161532 10 C pz + 21 0.160334 4 H s 3 -0.149293 1 C px + 13 0.142187 2 C py 22 0.137082 4 H s + 32 0.137547 6 C py 34 -0.137641 7 H s + 5 0.136139 1 C pz 4 0.127236 1 C py - Vector 12 Occ=2.000000D+00 E=-3.942348D-01 + Vector 12 Occ=2.000000D+00 E=-3.942359D-01 MO Center= -6.5D-01, -3.0D-01, -1.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.295508 1 C pz 9 0.235507 1 C pz - 19 -0.204803 3 H s 20 -0.186905 3 H s + 5 0.295509 1 C pz 9 0.235509 1 C pz + 19 -0.204804 3 H s 20 -0.186908 3 H s + 43 -0.139411 10 C py 49 -0.129057 11 H s + 44 -0.126649 10 C pz 47 -0.126501 10 C py + 28 -0.114487 6 C py 38 0.114431 9 H s - Vector 13 Occ=2.000000D+00 E=-3.710224D-01 + Vector 13 Occ=2.000000D+00 E=-3.710228D-01 MO Center= -4.0D-01, -4.1D-01, 2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.251971 1 C py 8 0.205119 1 C py - 23 -0.205428 5 H s 24 -0.192757 5 H s - 27 -0.168131 6 C px 42 0.165777 10 C px - 21 0.151246 4 H s + 4 0.251973 1 C py 8 0.205121 1 C py + 23 -0.205427 5 H s 24 -0.192755 5 H s + 27 -0.168131 6 C px 42 0.165778 10 C px + 21 0.151240 4 H s 22 0.145546 4 H s + 3 -0.125888 1 C px 51 0.124912 12 H s - Vector 14 Occ=2.000000D+00 E=-3.491213D-01 + Vector 14 Occ=2.000000D+00 E=-3.491224D-01 MO Center= 1.4D-01, 1.1D-01, -2.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.261933 2 C px 3 0.256752 1 C px - 7 0.199600 1 C px 42 0.198561 10 C px - 27 0.195608 6 C px 52 0.187170 12 H s - 16 -0.168134 2 C px 46 0.163738 10 C px - 51 0.163617 12 H s 37 0.158397 8 H s + 12 -0.261929 2 C px 3 0.256744 1 C px + 7 0.199594 1 C px 42 0.198575 10 C px + 27 0.195613 6 C px 52 0.187170 12 H s + 16 -0.168130 2 C px 46 0.163751 10 C px + 51 0.163620 12 H s 37 0.158394 8 H s - Vector 15 Occ=2.000000D+00 E=-3.282762D-01 + Vector 15 Occ=2.000000D+00 E=-3.282744D-01 MO Center= 2.9D-01, 1.8D-01, -1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.267781 2 C py 44 0.236249 10 C pz - 17 0.198757 2 C py 48 0.197812 10 C pz - 39 -0.177224 9 H s 29 0.166805 6 C pz - 43 -0.161766 10 C py 35 0.160391 7 H s + 13 0.267783 2 C py 44 0.236232 10 C pz + 17 0.198760 2 C py 48 0.197797 10 C pz + 39 -0.177224 9 H s 29 0.166809 6 C pz + 43 -0.161779 10 C py 35 0.160398 7 H s + 34 0.142742 7 H s 33 0.138242 6 C pz - Vector 16 Occ=2.000000D+00 E=-2.222037D-01 + Vector 16 Occ=2.000000D+00 E=-2.222048D-01 MO Center= 6.5D-01, -2.9D-01, 8.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.313430 2 C pz 33 0.314887 6 C pz - 14 0.284241 2 C pz 29 0.280395 6 C pz - 32 0.221503 6 C py 28 0.206481 6 C py - 39 0.198457 9 H s 44 -0.164659 10 C pz - 48 -0.165312 10 C pz + 18 0.313433 2 C pz 33 0.314878 6 C pz + 14 0.284245 2 C pz 29 0.280389 6 C pz + 32 0.221505 6 C py 28 0.206485 6 C py + 39 0.198470 9 H s 44 -0.164656 10 C pz + 48 -0.165309 10 C pz 20 0.117376 3 H s - Vector 17 Occ=0.000000D+00 E= 4.129458D-02 + Vector 17 Occ=0.000000D+00 E= 4.129726D-02 MO Center= 4.8D-01, -4.0D-01, 1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.627873 2 C pz 33 -0.524508 6 C pz - 20 0.395176 3 H s 14 0.352931 2 C pz - 39 0.342123 9 H s 32 -0.334051 6 C py - 29 -0.263575 6 C pz 17 0.224289 2 C py - 50 -0.194265 11 H s 22 -0.176687 4 H s + 18 0.627877 2 C pz 33 -0.524515 6 C pz + 20 0.395201 3 H s 14 0.352927 2 C pz + 39 0.342178 9 H s 32 -0.334050 6 C py + 29 -0.263574 6 C pz 17 0.224278 2 C py + 50 -0.194250 11 H s 22 -0.176689 4 H s - Vector 18 Occ=0.000000D+00 E= 8.084752D-02 + Vector 18 Occ=0.000000D+00 E= 8.083706D-02 MO Center= -7.2D-02, 6.5D-01, -9.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.135351 9 H s 45 -1.095999 10 C s - 48 0.603427 10 C pz 50 0.568940 11 H s - 6 -0.508350 1 C s 20 0.365772 3 H s - 22 0.365824 4 H s 30 -0.286863 6 C s - 7 0.272609 1 C px 44 0.234868 10 C pz + 39 1.135376 9 H s 45 -1.095945 10 C s + 48 0.603479 10 C pz 50 0.568838 11 H s + 6 -0.508254 1 C s 20 0.365707 3 H s + 22 0.365773 4 H s 30 -0.286818 6 C s + 7 0.272571 1 C px 44 0.234897 10 C pz - Vector 19 Occ=0.000000D+00 E= 1.373827D-01 + Vector 19 Occ=0.000000D+00 E= 1.373832D-01 MO Center= 2.7D-01, -1.2D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.210323 1 C s 52 -0.997587 12 H s - 24 -0.976927 5 H s 37 -0.677431 8 H s - 30 0.590106 6 C s 46 0.540488 10 C px - 31 0.482750 6 C px 35 -0.472068 7 H s - 45 0.450217 10 C s 22 -0.398257 4 H s + 6 1.210465 1 C s 52 -0.997537 12 H s + 24 -0.976944 5 H s 37 -0.677415 8 H s + 30 0.590115 6 C s 46 0.540427 10 C px + 31 0.482729 6 C px 35 -0.472069 7 H s + 45 0.450259 10 C s 22 -0.398376 4 H s - Vector 20 Occ=0.000000D+00 E= 1.699892D-01 + Vector 20 Occ=0.000000D+00 E= 1.699903D-01 MO Center= 3.8D-01, 1.8D-01, 1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.864008 11 H s 35 0.826962 7 H s - 52 -0.801076 12 H s 37 -0.726972 8 H s - 46 0.701969 10 C px 7 0.537660 1 C px - 24 0.504965 5 H s 48 -0.507412 10 C pz - 32 0.483030 6 C py 39 -0.424036 9 H s + 50 0.864023 11 H s 35 0.826762 7 H s + 52 -0.801200 12 H s 37 -0.726985 8 H s + 46 0.702040 10 C px 7 0.537794 1 C px + 48 -0.507387 10 C pz 24 0.504822 5 H s + 32 0.482944 6 C py 39 -0.424026 9 H s - Vector 21 Occ=0.000000D+00 E= 1.721988D-01 + Vector 21 Occ=0.000000D+00 E= 1.721961D-01 MO Center= -9.3D-01, -3.0D-01, 2.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.358776 4 H s 6 -0.856037 1 C s - 8 -0.859099 1 C py 24 -0.724745 5 H s - 35 -0.571731 7 H s 39 -0.507209 9 H s - 37 0.447130 8 H s 47 -0.446317 10 C py - 7 0.434568 1 C px 50 0.429973 11 H s + 22 1.358731 4 H s 6 -0.856096 1 C s + 8 -0.859142 1 C py 24 -0.724847 5 H s + 35 -0.571925 7 H s 39 -0.507023 9 H s + 37 0.447169 8 H s 47 -0.446206 10 C py + 7 0.434481 1 C px 50 0.429686 11 H s - Vector 22 Occ=0.000000D+00 E= 1.838695D-01 + Vector 22 Occ=0.000000D+00 E= 1.838701D-01 MO Center= -6.1D-01, 3.0D-01, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.562116 1 C s 50 1.217826 11 H s - 45 -1.070689 10 C s 20 -1.028306 3 H s - 47 -0.660069 10 C py 24 -0.636066 5 H s - 52 0.549192 12 H s 22 -0.413106 4 H s - 48 -0.413190 10 C pz 30 -0.401038 6 C s + 6 1.561971 1 C s 50 1.217916 11 H s + 45 -1.070581 10 C s 20 -1.028354 3 H s + 47 -0.660141 10 C py 24 -0.636032 5 H s + 52 0.549061 12 H s 22 -0.412782 4 H s + 48 -0.413204 10 C pz 30 -0.401112 6 C s - Vector 23 Occ=0.000000D+00 E= 2.020264D-01 + Vector 23 Occ=0.000000D+00 E= 2.020296D-01 MO Center= 1.2D+00, -1.1D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.813124 6 C s 45 -1.257522 10 C s - 37 -1.151568 8 H s 35 -1.063121 7 H s - 52 0.830899 12 H s 6 -0.565859 1 C s - 50 0.548892 11 H s 31 0.355653 6 C px - 15 0.347576 2 C s 17 0.346583 2 C py + 30 1.813102 6 C s 45 -1.257612 10 C s + 37 -1.151525 8 H s 35 -1.063129 7 H s + 52 0.830964 12 H s 6 -0.565769 1 C s + 50 0.548925 11 H s 31 0.355637 6 C px + 15 0.347603 2 C s 17 0.346595 2 C py - Vector 24 Occ=0.000000D+00 E= 2.098721D-01 + Vector 24 Occ=0.000000D+00 E= 2.098682D-01 MO Center= -1.2D+00, -6.6D-01, -2.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.457704 3 H s 9 1.270780 1 C pz - 22 -0.924392 4 H s 24 -0.700574 5 H s - 15 0.570912 2 C s 45 -0.489360 10 C s - 30 -0.457180 6 C s 50 0.429362 11 H s - 39 -0.379404 9 H s 18 -0.372962 2 C pz + 20 1.457548 3 H s 9 1.270737 1 C pz + 22 -0.924470 4 H s 24 -0.700651 5 H s + 15 0.570873 2 C s 45 -0.489504 10 C s + 30 -0.457238 6 C s 50 0.429468 11 H s + 39 -0.379372 9 H s 18 -0.372949 2 C pz - Vector 25 Occ=0.000000D+00 E= 2.399594D-01 + Vector 25 Occ=0.000000D+00 E= 2.399608D-01 MO Center= 1.7D-01, -2.7D-01, 3.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.030684 5 H s 35 -0.946649 7 H s - 52 -0.890097 12 H s 46 0.830245 10 C px - 50 0.765014 11 H s 37 0.727392 8 H s - 22 -0.703397 4 H s 7 -0.644692 1 C px - 8 0.613785 1 C py 6 -0.560689 1 C s + 24 1.030660 5 H s 35 -0.946634 7 H s + 52 -0.890117 12 H s 46 0.830282 10 C px + 50 0.765080 11 H s 37 0.727366 8 H s + 22 -0.703393 4 H s 7 -0.644698 1 C px + 8 0.613770 1 C py 6 -0.560687 1 C s - Vector 26 Occ=0.000000D+00 E= 2.634674D-01 + Vector 26 Occ=0.000000D+00 E= 2.634667D-01 MO Center= -3.5D-01, -1.6D-01, 5.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.948772 2 C s 6 -1.138917 1 C s - 7 -1.007696 1 C px 45 -1.002936 10 C s - 47 0.957584 10 C py 30 -0.763064 6 C s - 8 -0.719391 1 C py 16 -0.714669 2 C px - 35 0.493420 7 H s 31 0.474806 6 C px + 15 2.948756 2 C s 6 -1.138904 1 C s + 7 -1.007681 1 C px 45 -1.002942 10 C s + 47 0.957582 10 C py 30 -0.763082 6 C s + 8 -0.719402 1 C py 16 -0.714688 2 C px + 35 0.493439 7 H s 31 0.474774 6 C px - Vector 27 Occ=0.000000D+00 E= 3.521575D-01 + Vector 27 Occ=0.000000D+00 E= 3.521598D-01 MO Center= 3.3D-01, 8.6D-02, -2.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.894164 2 C py 45 -1.643945 10 C s - 16 1.491830 2 C px 47 1.476861 10 C py - 32 -1.293721 6 C py 7 1.207897 1 C px - 6 1.123626 1 C s 37 1.095274 8 H s - 35 -1.051349 7 H s 15 0.863044 2 C s + 17 1.894189 2 C py 45 -1.643885 10 C s + 16 1.491802 2 C px 47 1.476856 10 C py + 32 -1.293735 6 C py 7 1.207920 1 C px + 6 1.123634 1 C s 37 1.095296 8 H s + 35 -1.051385 7 H s 15 0.862942 2 C s - Vector 28 Occ=0.000000D+00 E= 4.365618D-01 + Vector 28 Occ=0.000000D+00 E= 4.365710D-01 MO Center= 1.0D+00, -5.4D-01, 3.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.890304 6 C s 16 -2.548378 2 C px - 31 -2.494031 6 C px 15 -2.209442 2 C s - 17 1.558682 2 C py 32 1.132643 6 C py - 18 -1.011457 2 C pz 8 -0.859325 1 C py - 46 0.862103 10 C px 33 -0.847393 6 C pz + 30 2.890450 6 C s 16 -2.548443 2 C px + 31 -2.494096 6 C px 15 -2.209648 2 C s + 17 1.558670 2 C py 32 1.132694 6 C py + 18 -1.011476 2 C pz 8 -0.859328 1 C py + 46 0.862103 10 C px 33 -0.847467 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.458545D-01 + Vector 29 Occ=0.000000D+00 E= 6.458526D-01 MO Center= -5.2D-01, 1.1D-01, -1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.600180 1 C py 46 -0.556386 10 C px - 4 -0.465428 1 C py 42 0.453271 10 C px - 47 -0.411294 10 C py 9 -0.379494 1 C pz - 23 0.376899 5 H s 15 -0.360455 2 C s - 51 0.320160 12 H s 43 0.300297 10 C py + 8 0.600177 1 C py 46 -0.556390 10 C px + 4 -0.465433 1 C py 42 0.453279 10 C px + 47 -0.411241 10 C py 9 -0.379485 1 C pz + 23 0.376894 5 H s 15 -0.360481 2 C s + 51 0.320166 12 H s 43 0.300278 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.834288D-01 + MO Center= -3.2D-01, -4.9D-01, 7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.952974 1 C px 3 -0.672267 1 C px + 16 0.599820 2 C px 32 -0.487060 6 C py + 46 -0.479769 10 C px 6 0.345350 1 C s + 31 -0.336300 6 C px 15 -0.309884 2 C s + 27 0.300029 6 C px 34 -0.287870 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.205445D-01 + MO Center= -1.3D-01, -5.1D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.638260 1 C pz 8 0.623946 1 C py + 33 0.439254 6 C pz 7 0.431437 1 C px + 14 -0.426900 2 C pz 29 -0.398490 6 C pz + 16 0.382599 2 C px 5 -0.373839 1 C pz + 19 0.371857 3 H s 28 -0.356791 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.260952D-01 + MO Center= 2.9D-01, 4.1D-01, -2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.976637 10 C py 16 -0.735862 2 C px + 43 -0.549868 10 C py 15 0.526120 2 C s + 30 0.492419 6 C s 44 0.471356 10 C pz + 17 0.456192 2 C py 7 -0.442013 1 C px + 9 0.430735 1 C pz 29 -0.430817 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.776630D-01 + MO Center= 2.9D-01, 2.5D-01, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.829400 10 C pz 18 0.802332 2 C pz + 47 -0.780836 10 C py 33 -0.686546 6 C pz + 44 0.630918 10 C pz 29 0.541904 6 C pz + 8 0.492828 1 C py 30 -0.455716 6 C s + 17 -0.400702 2 C py 16 0.350627 2 C px + + Vector 34 Occ=0.000000D+00 E= 8.066269D-01 + MO Center= 1.4D-01, -5.4D-02, 1.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.037744 2 C px 9 0.958266 1 C pz + 30 0.936794 6 C s 18 -0.768792 2 C pz + 32 -0.575253 6 C py 17 0.568474 2 C py + 28 0.534630 6 C py 45 -0.529438 10 C s + 6 -0.454890 1 C s 46 0.454395 10 C px + + Vector 35 Occ=0.000000D+00 E= 8.254515D-01 + MO Center= 4.7D-01, 5.2D-01, -3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.712185 10 C py 39 0.646112 9 H s + 17 0.584904 2 C py 33 -0.551879 6 C pz + 13 -0.505909 2 C py 48 0.499582 10 C pz + 18 0.435582 2 C pz 49 -0.435638 11 H s + 29 0.387751 6 C pz 44 -0.362205 10 C pz + + Vector 36 Occ=0.000000D+00 E= 8.618878D-01 + MO Center= 7.1D-01, -6.2D-01, 4.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.882959 2 C pz 17 -0.784631 2 C py + 47 -0.708476 10 C py 34 -0.661926 7 H s + 31 0.506270 6 C px 14 -0.499702 2 C pz + 36 -0.473431 8 H s 13 0.415993 2 C py + 45 0.404471 10 C s 7 -0.369727 1 C px + + Vector 37 Occ=0.000000D+00 E= 8.683189D-01 + MO Center= 1.7D-01, -2.9D-01, 2.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.807634 2 C px 7 0.797348 1 C px + 12 -0.654654 2 C px 18 -0.614555 2 C pz + 17 0.550656 2 C py 48 -0.487568 10 C pz + 36 -0.470261 8 H s 39 -0.425376 9 H s + 8 0.420561 1 C py 31 0.410051 6 C px + + Vector 38 Occ=0.000000D+00 E= 9.160326D-01 + MO Center= -2.8D-01, -1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.498323 2 C py 8 -1.195618 1 C py + 48 -0.908105 10 C pz 30 0.728119 6 C s + 7 0.710505 1 C px 16 -0.705310 2 C px + 39 -0.697680 9 H s 22 0.694006 4 H s + 9 -0.618940 1 C pz 45 -0.608087 10 C s + + Vector 39 Occ=0.000000D+00 E= 9.822913D-01 + MO Center= 5.8D-01, 5.2D-01, -3.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.468643 10 C px 16 -1.183590 2 C px + 52 -1.089272 12 H s 6 -0.836904 1 C s + 37 -0.831053 8 H s 32 0.769479 6 C py + 42 -0.686198 10 C px 50 0.681627 11 H s + 17 -0.632204 2 C py 39 0.612983 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.982026D-01 + MO Center= -7.2D-01, -4.6D-01, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.047607 1 C pz 8 -0.946582 1 C py + 24 -0.854352 5 H s 20 0.821095 3 H s + 30 0.758125 6 C s 18 -0.690938 2 C pz + 45 -0.600935 10 C s 7 0.595828 1 C px + 16 -0.598673 2 C px 17 0.585635 2 C py + + Vector 41 Occ=0.000000D+00 E= 1.020825D+00 + MO Center= -2.8D-01, 6.2D-01, -7.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.995462 11 H s 46 0.863281 10 C px + 49 -0.774258 11 H s 39 -0.587782 9 H s + 18 -0.577103 2 C pz 17 -0.494681 2 C py + 16 -0.491417 2 C px 42 -0.441608 10 C px + 24 0.438221 5 H s 8 0.415409 1 C py + + Vector 42 Occ=0.000000D+00 E= 1.062971D+00 + MO Center= 3.1D-01, -3.0D-01, 3.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.159913 6 C py 37 -1.148662 8 H s + 35 1.076437 7 H s 22 0.899069 4 H s + 31 0.815111 6 C px 46 -0.786163 10 C px + 50 -0.702986 11 H s 8 -0.674105 1 C py + 52 0.633721 12 H s 28 -0.573079 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.077270D+00 + MO Center= -4.7D-01, -5.1D-01, -2.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.104161 3 H s 22 -0.731907 4 H s + 19 -0.725372 3 H s 37 -0.701651 8 H s + 39 -0.678387 9 H s 35 0.674833 7 H s + 32 0.537434 6 C py 21 0.528005 4 H s + 16 -0.519796 2 C px 33 -0.479407 6 C pz + + Vector 44 Occ=0.000000D+00 E= 1.089133D+00 + MO Center= -8.0D-01, -6.0D-01, 2.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.887719 5 H s 46 0.764147 10 C px + 24 -0.712361 5 H s 21 -0.563030 4 H s + 31 -0.556223 6 C px 32 -0.549391 6 C py + 22 0.487887 4 H s 51 -0.365420 12 H s + 49 0.351332 11 H s 37 0.347452 8 H s + + Vector 45 Occ=0.000000D+00 E= 1.131941D+00 + MO Center= -9.3D-01, -2.0D-01, 1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.074998 5 H s 17 0.902803 2 C py + 46 0.742297 10 C px 47 0.742937 10 C py + 6 -0.660945 1 C s 49 0.648858 11 H s + 23 -0.635532 5 H s 30 0.630128 6 C s + 50 -0.593011 11 H s 9 -0.582761 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.140027D+00 + MO Center= 1.0D+00, 2.2D-01, 5.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.071520 6 C px 47 1.066681 10 C py + 17 0.991995 2 C py 35 0.974395 7 H s + 52 -0.949665 12 H s 37 0.784906 8 H s + 16 -0.772287 2 C px 32 0.717531 6 C py + 51 0.706196 12 H s 33 -0.659945 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.200143D+00 + MO Center= 1.6D-01, 2.7D-01, -2.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.919939 2 C px 30 -1.827152 6 C s + 31 1.153907 6 C px 45 1.063325 10 C s + 17 -1.035612 2 C py 18 0.818819 2 C pz + 46 -0.819455 10 C px 15 0.799434 2 C s + 6 0.721962 1 C s 8 0.675313 1 C py + + Vector 48 Occ=0.000000D+00 E= 1.451833D+00 + MO Center= 4.5D-01, -4.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.578621 6 C s 16 -1.367871 2 C px + 26 -1.276991 6 C s 11 -0.884047 2 C s + 15 0.732784 2 C s 37 -0.716175 8 H s + 2 -0.638572 1 C s 45 0.583897 10 C s + 7 -0.572976 1 C px 35 -0.561384 7 H s + + Vector 49 Occ=0.000000D+00 E= 1.492177D+00 + MO Center= 7.4D-01, -5.0D-01, 2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.345945 2 C py 45 -2.213530 10 C s + 32 -2.094857 6 C py 16 1.977064 2 C px + 6 1.581788 1 C s 18 -1.478559 2 C pz + 31 -1.446654 6 C px 33 1.058607 6 C pz + 35 -0.859452 7 H s 7 0.724389 1 C px + + Vector 50 Occ=0.000000D+00 E= 1.770832D+00 + MO Center= 1.9D-01, -3.0D-03, -1.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.687936 1 C s 30 -2.447223 6 C s + 45 2.404427 10 C s 16 1.417387 2 C px + 41 -1.266480 10 C s 2 -1.149617 1 C s + 26 1.019242 6 C s 32 -0.721613 6 C py + 24 -0.499487 5 H s 52 -0.497617 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.838706D+00 + MO Center= 4.3D-01, 1.6D-01, 8.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.048182 2 C s 30 -3.314830 6 C s + 45 -3.065686 10 C s 11 -1.651371 2 C s + 16 1.482771 2 C px 41 1.033991 10 C s + 26 0.820015 6 C s 31 0.774678 6 C px + 32 -0.694093 6 C py 47 0.669010 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.048881D+00 + MO Center= -6.5D-01, -1.9D-01, -1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.635941 1 C s 45 -2.631008 10 C s + 15 -1.984847 2 C s 17 1.865891 2 C py + 2 -1.640716 1 C s 16 1.443823 2 C px + 41 1.139443 10 C s 7 0.902820 1 C px + 11 0.782036 2 C s 30 0.758485 6 C s center of mass -------------- - x = 0.13902896 y = -0.19954813 z = 0.07558800 + x = 0.13903127 y = -0.19954521 z = 0.07558921 moments of inertia (a.u.) ------------------ - 199.716266692582 -21.835798855120 -16.156868821885 - -21.835798855120 235.411164024090 64.070856225317 - -16.156868821885 64.070856225317 342.944134872247 + 199.716731023195 -21.835826288908 -16.157048918008 + -21.835826288908 235.409646851679 64.070616624510 + -16.157048918008 64.070616624510 342.943349714047 Multipole analysis of the density --------------------------------- @@ -27411,19 +42797,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.212579 -1.856026 -1.856026 3.499473 - 1 0 1 0 0.090854 3.163842 3.163842 -6.236830 - 1 0 0 1 -0.045647 -0.978197 -0.978197 1.910747 + 1 1 0 0 -0.212537 -1.856035 -1.856035 3.499532 + 1 0 1 0 0.090890 3.163823 3.163823 -6.236755 + 1 0 0 1 -0.045536 -0.978157 -0.978157 1.910778 - 2 2 0 0 -19.395135 -71.284513 -71.284513 123.173891 - 2 1 1 0 0.592021 -6.940124 -6.940124 14.472269 - 2 1 0 1 -0.190681 -4.892508 -4.892508 9.594335 - 2 0 2 0 -19.499072 -60.322809 -60.322809 101.146545 - 2 0 1 1 -0.059143 20.002275 20.002275 -40.063694 - 2 0 0 2 -20.808854 -27.152568 -27.152568 33.496282 + 2 2 0 0 -19.395032 -71.284098 -71.284098 123.173164 + 2 1 1 0 0.591942 -6.940182 -6.940182 14.472307 + 2 1 0 1 -0.190632 -4.892561 -4.892561 9.594490 + 2 0 2 0 -19.498794 -60.322788 -60.322788 101.146782 + 2 0 1 1 -0.059178 20.002180 20.002180 -40.063539 + 2 0 0 2 -20.809059 -27.152685 -27.152685 33.496312 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -27444,28 +42891,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.280090 -1.510762 0.324361 -0.002183 -0.001879 -0.005889 - 2 C 0.265917 -0.220765 0.192285 -0.007769 0.021718 -0.048953 - 3 H -2.898513 -2.130164 -1.536231 0.001034 0.000863 0.007284 - 4 H -3.720079 -0.237255 1.051016 0.004289 -0.004578 -0.002443 - 5 H -2.198043 -3.153899 1.544331 -0.000613 0.005905 -0.003609 - 6 C 2.398123 -1.322695 0.929627 -0.004332 -0.002078 -0.017821 - 7 H 2.388332 -2.976058 2.098868 -0.001501 0.015309 0.003951 - 8 H 4.186648 -0.336847 0.767022 -0.001910 -0.000059 -0.000393 - 9 H 0.329032 0.829133 -2.943793 0.019455 -0.073508 -0.007068 - 10 C 0.332904 2.230854 -1.057909 -0.012772 0.028433 0.054781 - 11 H -1.081056 3.579743 -0.344730 0.006744 0.007582 0.023210 - 12 H 2.192027 3.128728 -1.055929 -0.000442 0.002292 -0.003049 + 1 C -2.280078 -1.510758 0.324363 -0.002181 -0.001874 -0.005882 + 2 C 0.265932 -0.220778 0.192271 -0.007757 0.021707 -0.048949 + 3 H -2.898523 -2.130165 -1.536242 0.001033 0.000862 0.007279 + 4 H -3.720070 -0.237258 1.051020 0.004290 -0.004580 -0.002444 + 5 H -2.198038 -3.153902 1.544323 -0.000614 0.005905 -0.003609 + 6 C 2.398111 -1.322689 0.929632 -0.004349 -0.002070 -0.017826 + 7 H 2.388326 -2.976054 2.098874 -0.001500 0.015307 0.003954 + 8 H 4.186648 -0.336843 0.767036 -0.001906 -0.000058 -0.000394 + 9 H 0.329017 0.829126 -2.943811 0.019455 -0.073506 -0.007067 + 10 C 0.332901 2.230871 -1.057894 -0.012771 0.028436 0.054778 + 11 H -1.081048 3.579744 -0.344710 0.006746 0.007580 0.023210 + 12 H 2.192024 3.128719 -1.055944 -0.000444 0.002291 -0.003049 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.31914782581481 + neb: final energy -156.31914521116920 neb: running bead 9 NWChem DFT Module @@ -27475,6 +42922,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -27491,9 +42948,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -27522,7 +42979,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -27534,313 +42991,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 180.1 - Time prior to 1st pass: 180.1 + Time after variat. SCF: 31.8 + Time prior to 1st pass: 31.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.933D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3602892247 -2.77D+02 3.11D-04 2.30D-04 180.8 - d= 0,ls=0.0,diis 2 -156.3603289405 -3.97D-05 7.10D-05 5.74D-06 181.1 - d= 0,ls=0.0,diis 3 -156.3603286564 2.84D-07 4.46D-05 8.93D-06 181.4 - d= 0,ls=0.0,diis 4 -156.3603297522 -1.10D-06 1.27D-05 4.26D-07 181.7 - d= 0,ls=0.0,diis 5 -156.3603298067 -5.45D-08 3.20D-06 4.90D-08 182.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3603298129 -6.22D-09 5.59D-07 4.46D-10 182.2 - d= 0,ls=0.0,diis 7 -156.3603298130 -7.26D-11 2.39D-07 4.47D-11 182.5 + d= 0,ls=0.0,diis 1 -156.3602882857 -2.77D+02 3.12D-04 2.31D-04 31.9 + d= 0,ls=0.0,diis 2 -156.3603280270 -3.97D-05 7.14D-05 5.81D-06 31.9 + d= 0,ls=0.0,diis 3 -156.3603277358 2.91D-07 4.48D-05 9.05D-06 31.9 + d= 0,ls=0.0,diis 4 -156.3603288464 -1.11D-06 1.27D-05 4.28D-07 32.0 + d= 0,ls=0.0,diis 5 -156.3603289011 -5.47D-08 3.20D-06 4.92D-08 32.0 - Total DFT energy = -156.360329813001 - One electron energy = -446.597530869042 - Coulomb energy = 194.577589814093 - Exchange-Corr. energy = -24.610084316344 - Nuclear repulsion energy = 120.269695558292 + Total DFT energy = -156.360328901115 + One electron energy = -446.597992752874 + Coulomb energy = 194.578094373793 + Exchange-Corr. energy = -24.610114759872 + Nuclear repulsion energy = 120.269684237838 - Numeric. integr. density = 32.000012203339 + Numeric. integr. density = 32.000012200742 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009567D+01 + Vector 1 Occ=2.000000D+00 E=-1.012585D+01 + MO Center= 1.6D-01, -1.5D-01, 9.9D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985238 2 C s 11 0.110334 2 C s + 15 -0.096691 2 C s 30 0.033681 6 C s + 40 -0.028199 10 C s 1 -0.025616 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011413D+01 + MO Center= 1.7D-01, 1.1D+00, -6.1D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.978240 10 C s 1 -0.124304 1 C s + 41 0.112104 10 C s 45 -0.095567 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011196D+01 + MO Center= -1.2D+00, -7.9D-01, 1.7D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978116 1 C s 40 0.122851 10 C s + 2 0.111431 1 C s 6 -0.093348 1 C s + 10 0.028474 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009566D+01 MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985257 6 C s + 25 0.985257 6 C s 26 0.106640 6 C s + 30 -0.081744 6 C s 15 0.025159 2 C s - Vector 5 Occ=2.000000D+00 E=-8.105258D-01 + Vector 5 Occ=2.000000D+00 E=-8.105254D-01 MO Center= 1.2D-01, -7.3D-02, 1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333897 2 C s 45 0.256807 10 C s - 6 0.220823 1 C s 30 0.188106 6 C s + 15 0.333896 2 C s 45 0.256803 10 C s + 6 0.220823 1 C s 30 0.188111 6 C s 11 0.171089 2 C s 10 -0.163241 2 C s + 26 0.108734 6 C s 40 -0.106917 10 C s + 41 0.105300 10 C s 25 -0.098298 6 C s - Vector 6 Occ=2.000000D+00 E=-6.933942D-01 + Vector 6 Occ=2.000000D+00 E=-6.933936D-01 MO Center= -5.7D-01, -1.0D-01, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.511643 1 C s 45 -0.411808 10 C s - 1 -0.166609 1 C s 2 0.157162 1 C s + 6 0.511644 1 C s 45 -0.411804 10 C s + 1 -0.166609 1 C s 2 0.157163 1 C s + 40 0.133767 10 C s 41 -0.125566 10 C s + 13 -0.109435 2 C py 23 0.101518 5 H s + 12 -0.094747 2 C px 19 0.095117 3 H s - Vector 7 Occ=2.000000D+00 E=-6.773691D-01 + Vector 7 Occ=2.000000D+00 E=-6.773701D-01 MO Center= 5.1D-01, -1.8D-01, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.417947 6 C s 45 -0.332464 10 C s - 6 -0.218901 1 C s 26 0.176107 6 C s - 25 -0.167624 6 C s 12 0.154347 2 C px + 30 0.417943 6 C s 45 -0.332470 10 C s + 6 -0.218899 1 C s 26 0.176106 6 C s + 25 -0.167623 6 C s 12 0.154346 2 C px + 40 0.108367 10 C s 41 -0.104104 10 C s + 13 -0.099765 2 C py 34 0.100053 7 H s - Vector 8 Occ=2.000000D+00 E=-5.182795D-01 + Vector 8 Occ=2.000000D+00 E=-5.182790D-01 MO Center= 4.2D-01, -2.0D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468602 2 C s 30 -0.269253 6 C s - 45 -0.217346 10 C s 6 -0.183180 1 C s - 27 -0.176772 6 C px 43 -0.154765 10 C py + 15 0.468600 2 C s 30 -0.269251 6 C s + 45 -0.217344 10 C s 6 -0.183181 1 C s + 27 -0.176773 6 C px 43 -0.154763 10 C py + 3 0.148183 1 C px 11 0.135308 2 C s + 10 -0.132449 2 C s 36 -0.125767 8 H s - Vector 9 Occ=2.000000D+00 E=-4.528182D-01 + Vector 9 Occ=2.000000D+00 E=-4.528183D-01 MO Center= 1.5D-01, 8.3D-02, 3.8D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.197136 10 C py 49 0.163141 11 H s + 43 0.197133 10 C py 49 0.163138 11 H s + 28 -0.147592 6 C py 14 0.132895 2 C pz + 3 0.131881 1 C px 27 -0.131693 6 C px + 47 0.129580 10 C py 5 0.127924 1 C pz + 50 0.127600 11 H s 36 -0.120205 8 H s - Vector 10 Occ=2.000000D+00 E=-4.464926D-01 + Vector 10 Occ=2.000000D+00 E=-4.464927D-01 MO Center= 3.0D-01, -1.7D-01, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.204345 2 C px 42 0.197526 10 C px - 4 -0.173643 1 C py 27 -0.171074 6 C px + 12 0.204346 2 C px 42 0.197525 10 C px + 4 -0.173636 1 C py 27 -0.171070 6 C px + 30 -0.148893 6 C s 51 0.148255 12 H s + 16 0.143907 2 C px 46 0.143261 10 C px + 23 0.135610 5 H s 28 0.128914 6 C py Vector 11 Occ=2.000000D+00 E=-4.387928D-01 MO Center= -1.4D-01, 2.3D-02, -1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.227343 10 C pz 28 0.158272 6 C py - 38 -0.158884 9 H s 48 0.158775 10 C pz - 13 0.153654 2 C py 4 0.150090 1 C py + 44 0.227342 10 C pz 28 0.158262 6 C py + 38 -0.158884 9 H s 48 0.158776 10 C pz + 13 0.153649 2 C py 4 0.150102 1 C py + 21 0.146644 4 H s 39 -0.143395 9 H s + 22 0.127706 4 H s 3 -0.121749 1 C px - Vector 12 Occ=2.000000D+00 E=-3.926913D-01 + Vector 12 Occ=2.000000D+00 E=-3.926905D-01 MO Center= -8.8D-01, -1.6D-01, -2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.295475 1 C pz 9 0.234589 1 C pz - 19 -0.203434 3 H s 20 -0.185928 3 H s - 44 -0.158011 10 C pz + 5 0.295473 1 C pz 9 0.234589 1 C pz + 19 -0.203433 3 H s 20 -0.185929 3 H s + 44 -0.158007 10 C pz 21 0.146608 4 H s + 43 -0.143258 10 C py 49 -0.138357 11 H s + 22 0.130365 4 H s 48 -0.130366 10 C pz - Vector 13 Occ=2.000000D+00 E=-3.694932D-01 + Vector 13 Occ=2.000000D+00 E=-3.694939D-01 MO Center= -3.8D-01, -5.2D-01, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231569 1 C py 23 -0.207434 5 H s - 24 -0.195749 5 H s 8 0.188897 1 C py + 4 0.231565 1 C py 23 -0.207433 5 H s + 24 -0.195748 5 H s 8 0.188894 1 C py 27 -0.177659 6 C px 42 0.154910 10 C px + 3 -0.145064 1 C px 5 -0.138350 1 C pz + 21 0.136505 4 H s 22 0.132982 4 H s - Vector 14 Occ=2.000000D+00 E=-3.526926D-01 + Vector 14 Occ=2.000000D+00 E=-3.526936D-01 MO Center= 1.2D-01, 4.5D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.255695 10 C px 12 0.251780 2 C px - 3 -0.215715 1 C px 46 -0.214482 10 C px - 52 -0.191442 12 H s 51 -0.183265 12 H s - 27 -0.174086 6 C px 7 -0.167885 1 C px - 16 0.156441 2 C px + 42 -0.255696 10 C px 12 0.251779 2 C px + 3 -0.215712 1 C px 46 -0.214482 10 C px + 52 -0.191438 12 H s 51 -0.183264 12 H s + 27 -0.174085 6 C px 7 -0.167883 1 C px + 16 0.156440 2 C px 39 0.127640 9 H s - Vector 15 Occ=2.000000D+00 E=-3.331403D-01 + Vector 15 Occ=2.000000D+00 E=-3.331385D-01 MO Center= 3.9D-01, -1.4D-01, 9.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.263942 2 C py 43 -0.202762 10 C py - 44 0.200465 10 C pz 17 0.187608 2 C py - 35 0.179241 7 H s 28 -0.162167 6 C py - 34 0.162292 7 H s 48 0.157551 10 C pz + 13 0.263945 2 C py 43 -0.202764 10 C py + 44 0.200465 10 C pz 17 0.187613 2 C py + 35 0.179235 7 H s 28 -0.162161 6 C py + 34 0.162288 7 H s 48 0.157553 10 C pz + 47 -0.148512 10 C py 3 -0.144391 1 C px - Vector 16 Occ=2.000000D+00 E=-2.374911D-01 + Vector 16 Occ=2.000000D+00 E=-2.374919D-01 MO Center= 6.2D-01, -3.7D-01, 2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.315977 6 C pz 18 0.292825 2 C pz - 29 0.287830 6 C pz 14 0.284324 2 C pz - 32 0.204960 6 C py 28 0.194261 6 C py + 33 0.315973 6 C pz 18 0.292826 2 C pz + 29 0.287827 6 C pz 14 0.284325 2 C pz + 32 0.204961 6 C py 28 0.194263 6 C py + 39 0.147549 9 H s 20 0.126118 3 H s + 17 0.115956 2 C py 22 -0.114604 4 H s - Vector 17 Occ=0.000000D+00 E= 4.026469D-02 + Vector 17 Occ=0.000000D+00 E= 4.026648D-02 MO Center= 5.2D-01, -3.8D-01, 2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.572597 2 C pz 33 -0.533247 6 C pz - 32 -0.346256 6 C py 14 0.336269 2 C pz - 20 0.327247 3 H s 29 -0.281017 6 C pz - 17 0.274149 2 C py 39 0.259862 9 H s - 50 -0.234058 11 H s 22 -0.226835 4 H s + 18 0.572600 2 C pz 33 -0.533252 6 C pz + 32 -0.346256 6 C py 14 0.336268 2 C pz + 20 0.327250 3 H s 29 -0.281019 6 C pz + 17 0.274145 2 C py 39 0.259862 9 H s + 50 -0.234063 11 H s 22 -0.226847 4 H s - Vector 18 Occ=0.000000D+00 E= 1.148431D-01 + Vector 18 Occ=0.000000D+00 E= 1.148418D-01 MO Center= -2.9D-01, 2.5D-01, -4.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.299903 10 C s 6 1.123349 1 C s - 39 -0.865378 9 H s 50 -0.669209 11 H s - 20 -0.643876 3 H s 22 -0.626884 4 H s - 30 0.560266 6 C s 52 -0.534289 12 H s - 24 -0.508008 5 H s 37 -0.439172 8 H s + 45 1.299912 10 C s 6 1.123306 1 C s + 39 -0.865472 9 H s 50 -0.669196 11 H s + 20 -0.643887 3 H s 22 -0.626878 4 H s + 30 0.560219 6 C s 52 -0.534224 12 H s + 24 -0.507952 5 H s 37 -0.439107 8 H s - Vector 19 Occ=0.000000D+00 E= 1.487987D-01 + Vector 19 Occ=0.000000D+00 E= 1.487989D-01 MO Center= 2.2D-01, 1.2D-01, -1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.922289 12 H s 24 0.915073 5 H s - 46 -0.768238 10 C px 39 -0.741136 9 H s - 37 0.570039 8 H s 50 -0.502155 11 H s - 30 -0.456709 6 C s 31 -0.443285 6 C px - 8 0.434922 1 C py 35 0.430097 7 H s + 52 0.922268 12 H s 24 0.915167 5 H s + 46 -0.768182 10 C px 39 -0.741147 9 H s + 37 0.570052 8 H s 50 -0.502019 11 H s + 30 -0.456795 6 C s 31 -0.443286 6 C px + 8 0.434948 1 C py 35 0.430198 7 H s - Vector 20 Occ=0.000000D+00 E= 1.695522D-01 + Vector 20 Occ=0.000000D+00 E= 1.695534D-01 MO Center= 4.7D-01, -5.5D-01, 4.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.017353 7 H s 37 -0.902702 8 H s - 24 0.735979 5 H s 8 0.685081 1 C py - 32 0.660572 6 C py 22 -0.510588 4 H s - 52 -0.497448 12 H s 31 0.394745 6 C px - 6 0.374737 1 C s 46 0.374474 10 C px + 35 1.017319 7 H s 37 -0.902717 8 H s + 24 0.735906 5 H s 8 0.685085 1 C py + 32 0.660552 6 C py 22 -0.510687 4 H s + 52 -0.497451 12 H s 31 0.394752 6 C px + 6 0.374901 1 C s 46 0.374493 10 C px - Vector 21 Occ=0.000000D+00 E= 1.810299D-01 + Vector 21 Occ=0.000000D+00 E= 1.810275D-01 MO Center= -8.3D-01, 8.1D-02, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.721808 1 C s 45 -1.268664 10 C s - 22 -1.195580 4 H s 39 0.845956 9 H s - 20 -0.791223 3 H s 52 0.771809 12 H s - 7 -0.498348 1 C px 24 -0.454724 5 H s - 48 0.396950 10 C pz 46 -0.250229 10 C px + 6 1.721710 1 C s 45 -1.268474 10 C s + 22 -1.195562 4 H s 39 0.845998 9 H s + 20 -0.791236 3 H s 52 0.771839 12 H s + 7 -0.498396 1 C px 24 -0.454657 5 H s + 48 0.397069 10 C pz 46 -0.250342 10 C px - Vector 22 Occ=0.000000D+00 E= 1.892546D-01 + Vector 22 Occ=0.000000D+00 E= 1.892542D-01 MO Center= -4.4D-01, 3.8D-01, -3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.256693 11 H s 20 -0.790970 3 H s - 39 -0.760757 9 H s 48 -0.737049 10 C pz - 6 0.733012 1 C s 47 -0.726353 10 C py - 30 -0.617842 6 C s 24 -0.551516 5 H s - 8 -0.504503 1 C py 22 0.451328 4 H s + 50 1.256814 11 H s 20 -0.791060 3 H s + 39 -0.760578 9 H s 48 -0.736996 10 C pz + 6 0.733123 1 C s 47 -0.726377 10 C py + 30 -0.617620 6 C s 24 -0.551518 5 H s + 8 -0.504500 1 C py 22 0.451308 4 H s - Vector 23 Occ=0.000000D+00 E= 1.987045D-01 + Vector 23 Occ=0.000000D+00 E= 1.987083D-01 MO Center= 1.1D+00, -1.8D-01, 4.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.769443 6 C s 45 -1.097523 10 C s - 37 -1.078396 8 H s 35 -1.033926 7 H s - 52 0.784121 12 H s 6 -0.585681 1 C s - 50 0.571438 11 H s 24 0.453267 5 H s - 16 -0.361210 2 C px 48 -0.348421 10 C pz + 30 1.769535 6 C s 45 -1.097576 10 C s + 37 -1.078434 8 H s 35 -1.034000 7 H s + 52 0.784142 12 H s 6 -0.585694 1 C s + 50 0.571292 11 H s 24 0.453357 5 H s + 16 -0.361221 2 C px 48 -0.348292 10 C pz - Vector 24 Occ=0.000000D+00 E= 2.088435D-01 + Vector 24 Occ=0.000000D+00 E= 2.088413D-01 MO Center= -1.1D+00, -2.5D-01, -3.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.360601 3 H s 9 1.122969 1 C pz - 22 -0.941291 4 H s 50 0.721158 11 H s - 39 -0.710712 9 H s 48 -0.582019 10 C pz - 15 0.417981 2 C s 24 -0.400625 5 H s - 45 -0.382521 10 C s 47 -0.300216 10 C py + 20 1.360505 3 H s 9 1.122946 1 C pz + 22 -0.941329 4 H s 50 0.721228 11 H s + 39 -0.710644 9 H s 48 -0.582012 10 C pz + 15 0.417965 2 C s 24 -0.400679 5 H s + 45 -0.382698 10 C s 47 -0.300226 10 C py - Vector 25 Occ=0.000000D+00 E= 2.361015D-01 + Vector 25 Occ=0.000000D+00 E= 2.361036D-01 MO Center= 1.7D-01, -2.6D-01, 3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.101005 5 H s 52 -0.963720 12 H s - 35 -0.848556 7 H s 46 0.826701 10 C px - 37 0.699306 8 H s 50 0.674090 11 H s - 8 0.647542 1 C py 22 -0.628959 4 H s - 45 0.573666 10 C s 7 -0.568676 1 C px + 24 1.100981 5 H s 52 -0.963770 12 H s + 35 -0.848530 7 H s 46 0.826730 10 C px + 37 0.699337 8 H s 50 0.674105 11 H s + 8 0.647535 1 C py 22 -0.628951 4 H s + 45 0.573732 10 C s 7 -0.568675 1 C px - Vector 26 Occ=0.000000D+00 E= 2.583578D-01 + Vector 26 Occ=0.000000D+00 E= 2.583565D-01 MO Center= -2.8D-01, -5.2D-02, -6.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.921839 2 C s 45 -1.114622 10 C s - 6 -1.064132 1 C s 47 1.005122 10 C py - 7 -0.965764 1 C px 30 -0.761779 6 C s - 8 -0.643607 1 C py 16 -0.624827 2 C px - 31 0.378421 6 C px 48 -0.360035 10 C pz + 15 2.921801 2 C s 45 -1.114591 10 C s + 6 -1.064107 1 C s 47 1.005107 10 C py + 7 -0.965757 1 C px 30 -0.761819 6 C s + 8 -0.643607 1 C py 16 -0.624836 2 C px + 31 0.378396 6 C px 48 -0.360050 10 C pz - Vector 27 Occ=0.000000D+00 E= 3.470374D-01 + Vector 27 Occ=0.000000D+00 E= 3.470379D-01 MO Center= 2.9D-01, -6.3D-02, 5.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.849423 2 C py 45 -1.405727 10 C s - 16 1.395860 2 C px 7 1.264254 1 C px - 47 1.263452 10 C py 32 -1.229924 6 C py - 6 1.150519 1 C s 37 1.121466 8 H s - 35 -1.103882 7 H s 18 -0.755651 2 C pz + 17 1.849404 2 C py 45 -1.405666 10 C s + 16 1.395839 2 C px 7 1.264248 1 C px + 47 1.263442 10 C py 32 -1.229950 6 C py + 6 1.150497 1 C s 37 1.121514 8 H s + 35 -1.103924 7 H s 18 -0.755631 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.392758D-01 + Vector 28 Occ=0.000000D+00 E= 4.392793D-01 MO Center= 1.0D+00, -5.7D-01, 4.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.902735 6 C s 16 -2.555572 2 C px - 31 -2.456058 6 C px 15 -2.311451 2 C s - 17 1.374985 2 C py 18 -1.185911 2 C pz - 32 1.136793 6 C py 33 -1.060706 6 C pz - 8 -0.850245 1 C py 46 0.838297 10 C px + 30 2.902784 6 C s 16 -2.555576 2 C px + 31 -2.456079 6 C px 15 -2.311544 2 C s + 17 1.374971 2 C py 18 -1.185933 2 C pz + 32 1.136798 6 C py 33 -1.060754 6 C pz + 8 -0.850232 1 C py 46 0.838289 10 C px - Vector 29 Occ=0.000000D+00 E= 6.472814D-01 + Vector 29 Occ=0.000000D+00 E= 6.472798D-01 MO Center= -4.7D-01, 1.3D-01, -2.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.606265 1 C py 46 -0.606568 10 C px - 42 0.474032 10 C px 4 -0.466214 1 C py - 47 -0.379945 10 C py 9 -0.376654 1 C pz - 15 -0.366166 2 C s 23 0.365698 5 H s - 51 0.349611 12 H s 5 0.273535 1 C pz + 8 0.606249 1 C py 46 -0.606570 10 C px + 42 0.474034 10 C px 4 -0.466212 1 C py + 47 -0.379916 10 C py 9 -0.376643 1 C pz + 15 -0.366170 2 C s 23 0.365694 5 H s + 51 0.349616 12 H s 5 0.273535 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.888500D-01 + MO Center= -2.2D-01, -3.9D-01, 8.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.966709 1 C px 3 -0.649799 1 C px + 32 -0.542535 6 C py 16 0.530317 2 C px + 46 -0.435613 10 C px 31 -0.386138 6 C px + 47 0.367808 10 C py 43 -0.314807 10 C py + 48 -0.310429 10 C pz 6 0.308017 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.107393D-01 + MO Center= 3.3D-01, -2.9D-01, 1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.704847 10 C py 9 0.646213 1 C pz + 29 -0.626110 6 C pz 33 0.568335 6 C pz + 14 -0.397701 2 C pz 43 -0.337604 10 C py + 5 -0.328659 1 C pz 16 -0.316679 2 C px + 17 0.318213 2 C py 19 0.268611 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.192959D-01 + MO Center= 2.4D-02, 1.2D-01, -3.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.801346 2 C px 47 -0.752318 10 C py + 8 0.642298 1 C py 7 0.628227 1 C px + 15 -0.580863 2 C s 43 0.519312 10 C py + 48 0.510676 10 C pz 30 -0.469875 6 C s + 3 -0.443313 1 C px 44 -0.437652 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.702772D-01 + MO Center= -1.3D-01, 1.9D-01, -8.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.942808 10 C pz 47 0.693305 10 C py + 9 -0.649603 1 C pz 44 -0.627074 10 C pz + 8 -0.522057 1 C py 18 -0.444947 2 C pz + 5 0.400021 1 C pz 33 0.370311 6 C pz + 19 -0.318484 3 H s 21 0.314648 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.236670D-01 + MO Center= 4.7D-01, -1.5D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.795448 6 C s 16 0.784214 2 C px + 17 -0.723664 2 C py 32 0.576591 6 C py + 48 -0.544794 10 C pz 28 -0.525831 6 C py + 33 0.505681 6 C pz 9 -0.482268 1 C pz + 29 -0.448552 6 C pz 46 -0.434876 10 C px + + Vector 35 Occ=0.000000D+00 E= 8.385424D-01 + MO Center= 3.7D-01, 2.7D-01, 7.6D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.966603 2 C px 30 -0.666110 6 C s + 13 -0.638059 2 C py 9 -0.593529 1 C pz + 17 0.588357 2 C py 47 0.552146 10 C py + 33 -0.498519 6 C pz 6 0.464384 1 C s + 8 0.445753 1 C py 51 -0.436452 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.569971D-01 + MO Center= 9.7D-01, -4.4D-01, 5.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.648583 2 C px 36 0.651378 8 H s + 12 0.622081 2 C px 7 -0.558918 1 C px + 31 -0.561332 6 C px 34 0.456648 7 H s + 33 -0.430645 6 C pz 27 0.386553 6 C px + 30 -0.297270 6 C s 48 0.283966 10 C pz + + Vector 37 Occ=0.000000D+00 E= 8.724385D-01 + MO Center= -8.4D-02, -5.6D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.498590 2 C pz 9 -0.841704 1 C pz + 17 -0.715540 2 C py 14 -0.695033 2 C pz + 45 0.652855 10 C s 47 -0.651129 10 C py + 30 -0.634876 6 C s 7 -0.557584 1 C px + 16 0.532955 2 C px 46 -0.510872 10 C px + + Vector 38 Occ=0.000000D+00 E= 9.289317D-01 + MO Center= -1.9D-01, -9.4D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.182460 2 C py 8 1.116182 1 C py + 48 1.064487 10 C pz 16 0.865843 2 C px + 30 -0.700195 6 C s 9 0.694142 1 C pz + 47 0.692789 10 C py 7 -0.667000 1 C px + 22 -0.667255 4 H s 46 -0.634021 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.845094D-01 + MO Center= -5.7D-01, 1.5D-01, -3.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.077904 2 C px 30 -0.895721 6 C s + 46 -0.703816 10 C px 50 -0.685067 11 H s + 8 0.660154 1 C py 38 0.566377 9 H s + 18 0.553199 2 C pz 20 -0.490098 3 H s + 9 -0.480104 1 C pz 19 0.476623 3 H s + + Vector 40 Occ=0.000000D+00 E= 9.917981D-01 + MO Center= 1.9D-01, 7.9D-02, -8.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.408947 10 C px 17 -1.036220 2 C py + 52 -0.908961 12 H s 9 -0.847644 1 C pz + 16 -0.769135 2 C px 37 -0.748276 8 H s + 8 0.741642 1 C py 6 -0.730442 1 C s + 45 0.726098 10 C s 24 0.683212 5 H s + + Vector 41 Occ=0.000000D+00 E= 1.038843D+00 + MO Center= -5.1D-01, 2.1D-01, -3.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.727671 9 H s 20 0.694300 3 H s + 18 0.668509 2 C pz 50 -0.599524 11 H s + 38 -0.551837 9 H s 49 0.529702 11 H s + 19 -0.503806 3 H s 21 0.486341 4 H s + 31 0.486148 6 C px 5 -0.453791 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.058584D+00 + MO Center= 8.4D-01, -4.3D-01, 4.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.388443 6 C py 37 -1.290543 8 H s + 35 1.254232 7 H s 31 0.951118 6 C px + 46 -0.787494 10 C px 28 -0.674820 6 C py + 22 0.645850 4 H s 52 0.606815 12 H s + 33 -0.572267 6 C pz 8 -0.566393 1 C py + + Vector 43 Occ=0.000000D+00 E= 1.080625D+00 + MO Center= -6.5D-01, -6.0D-02, -6.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.046560 3 H s 39 -0.982206 9 H s + 22 -0.725956 4 H s 19 -0.713516 3 H s + 16 -0.632034 2 C px 38 0.614534 9 H s + 50 0.480358 11 H s 51 -0.477252 12 H s + 48 -0.463788 10 C pz 8 0.442232 1 C py + + Vector 44 Occ=0.000000D+00 E= 1.085432D+00 + MO Center= -6.9D-01, -1.5D-01, 1.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.769326 5 H s 22 0.672381 4 H s + 21 -0.599227 4 H s 24 -0.594463 5 H s + 32 -0.561019 6 C py 49 0.555782 11 H s + 46 0.520883 10 C px 50 -0.489521 11 H s + 9 -0.478685 1 C pz 31 -0.476067 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.120470D+00 + MO Center= -2.0D-01, -4.7D-01, 2.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.122257 5 H s 23 -0.776280 5 H s + 35 -0.638983 7 H s 51 -0.612782 12 H s + 30 0.547725 6 C s 6 -0.516322 1 C s + 52 0.493596 12 H s 31 0.453571 6 C px + 37 -0.435062 8 H s 9 -0.432015 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.139253D+00 + MO Center= 3.5D-01, 5.5D-01, -1.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.145323 10 C py 52 -1.069550 12 H s + 17 1.000171 2 C py 16 -0.904822 2 C px + 31 -0.754806 6 C px 50 -0.649098 11 H s + 18 -0.618966 2 C pz 37 0.618226 8 H s + 30 0.554488 6 C s 32 0.553641 6 C py + + Vector 47 Occ=0.000000D+00 E= 1.174801D+00 + MO Center= -7.3D-02, -1.7D-01, -1.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.557555 2 C px 30 -1.569197 6 C s + 31 1.280425 6 C px 17 -1.249572 2 C py + 45 1.018724 10 C s 18 1.002038 2 C pz + 8 0.858658 1 C py 12 -0.610943 2 C px + 35 -0.599257 7 H s 15 0.581827 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431695D+00 + MO Center= 5.1D-01, -3.6D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.385848 6 C s 26 -1.276954 6 C s + 11 -0.932036 2 C s 15 0.900291 2 C s + 16 -0.811042 2 C px 35 -0.649103 7 H s + 37 -0.616971 8 H s 2 -0.555143 1 C s + 6 0.525437 1 C s 41 -0.494324 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510024D+00 + MO Center= 6.7D-01, -4.6D-01, 3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.189490 2 C py 16 2.304900 2 C px + 32 -2.207407 6 C py 45 -1.711985 10 C s + 31 -1.464335 6 C px 6 1.405316 1 C s + 18 -1.373714 2 C pz 33 1.029414 6 C pz + 7 0.860084 1 C px 35 -0.767875 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.758204D+00 + MO Center= 3.8D-01, -2.5D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.504069 6 C s 6 -2.200693 1 C s + 45 -1.840135 10 C s 16 -1.675029 2 C px + 15 -1.490969 2 C s 26 -1.267247 6 C s + 2 1.026405 1 C s 41 0.980721 10 C s + 31 -0.831298 6 C px 32 0.660181 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.891109D+00 + MO Center= 1.9D-01, 3.6D-02, 5.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.187722 2 C s 45 -2.951589 10 C s + 30 -2.566024 6 C s 6 -2.045224 1 C s + 11 -1.657544 2 C s 41 1.045661 10 C s + 2 0.723502 1 C s 31 0.674492 6 C px + 47 0.622821 10 C py 16 0.613761 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.053463D+00 + MO Center= -5.7D-01, 5.2D-02, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.421798 1 C s 45 -3.850871 10 C s + 17 2.266693 2 C py 16 1.795806 2 C px + 2 -1.564184 1 C s 41 1.431918 10 C s + 47 0.902926 10 C py 7 0.848275 1 C px + 18 -0.828461 2 C pz 32 -0.749575 6 C py center of mass -------------- - x = 0.15697235 y = -0.23035760 z = 0.08546929 + x = 0.15697956 y = -0.23035601 z = 0.08547136 moments of inertia (a.u.) ------------------ - 208.193482168893 -23.773651397605 -21.315677267920 - -23.773651397605 243.543916957997 72.260293509950 - -21.315677267920 72.260293509950 339.815333494551 + 208.194137151345 -23.773538009651 -21.316130543280 + -23.773538009651 243.543686994251 72.260296427073 + -21.316130543280 72.260296427073 339.815368288395 Multipole analysis of the density --------------------------------- @@ -27849,257 +43566,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.170400 -2.063725 -2.063725 3.957050 - 1 0 1 0 0.068287 3.545397 3.545397 -7.022506 - 1 0 0 1 -0.068962 -1.115847 -1.115847 2.162732 + 1 1 0 0 -0.170376 -2.063805 -2.063805 3.957234 + 1 0 1 0 0.068296 3.545381 3.545381 -7.022466 + 1 0 0 1 -0.068926 -1.115855 -1.115855 2.162784 - 2 2 0 0 -19.226496 -70.720503 -70.720503 122.214511 - 2 1 1 0 0.471135 -7.412808 -7.412808 15.296750 - 2 1 0 1 0.009216 -6.474062 -6.474062 12.957340 - 2 0 2 0 -19.501996 -60.375874 -60.375874 101.249752 - 2 0 1 1 -0.405630 22.643505 22.643505 -45.692640 - 2 0 0 2 -20.472082 -30.042919 -30.042919 39.613756 + 2 2 0 0 -19.226451 -70.720359 -70.720359 122.214266 + 2 1 1 0 0.471113 -7.412762 -7.412762 15.296636 + 2 1 0 1 0.009202 -6.474206 -6.474206 12.957614 + 2 0 2 0 -19.501921 -60.375915 -60.375915 101.249909 + 2 0 1 1 -0.405600 22.643490 22.643490 -45.692580 + 2 0 0 2 -20.472167 -30.043035 -30.043035 39.613902 - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.252723 -1.559320 0.335683 -0.001583 -0.001331 -0.003025 - 2 C 0.301483 -0.277929 0.187757 -0.003858 0.008802 -0.024798 - 3 H -2.921417 -2.088541 -1.544510 0.000668 0.000339 0.004279 - 4 H -3.662398 -0.291045 1.150503 0.002437 -0.002601 -0.001520 - 5 H -2.163720 -3.259177 1.489981 -0.000436 0.003381 -0.001817 - 6 C 2.399285 -1.311605 1.100298 -0.003157 -0.000895 -0.009874 - 7 H 2.362567 -3.015844 2.215298 -0.001134 0.008250 0.001962 - 8 H 4.204776 -0.353587 0.950884 -0.001171 -0.000098 -0.000243 - 9 H 0.048300 1.304117 -3.109738 0.010108 -0.035378 -0.001279 - 10 C 0.360324 2.168351 -1.184975 -0.005592 0.014821 0.025006 - 11 H -0.999470 3.535412 -0.417471 0.004450 0.003874 0.013451 - 12 H 2.238194 3.029182 -1.204791 -0.000732 0.000838 -0.002142 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -156.36032981300110 - neb: sum0,sum0_old= 5.0742509305371032E-002 6.4262522504241873E-002 1 T 0.10000000000000002 - - neb: Path Energy # 3 - ---------------------------- - neb: 1 -156.37324321739513 - neb: 2 -156.36037774774150 - neb: 3 -156.31937303588433 - neb: 4 -156.25271662966199 - neb: 5 -156.19142300975159 - neb: 6 -156.19115798894660 - neb: 7 -156.25232795674208 - neb: 8 -156.31914782581481 - neb: 9 -156.36032981300110 - neb: 10 -156.37324274682101 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 12 - energy= -156.37324321739513 -C -1.300280 -0.634751 0.116911 -C 0.005174 0.129343 0.001902 -H -1.454897 -1.265552 -0.768832 -H -2.152852 0.043728 0.214701 -H -1.280033 -1.299489 0.991016 -C 1.245583 -0.732863 -0.136895 -H 1.348056 -1.399920 0.729643 -H 2.149766 -0.122068 -0.215375 -H 1.173544 -1.367715 -1.030273 -C 0.058497 1.462640 0.021371 -H -0.837380 2.067801 0.121336 -H 0.999949 1.996997 -0.061952 - 12 - energy= -156.36037774774150 -C -1.285611 -0.659130 0.126693 -C 0.018932 0.102800 0.023933 -H -1.466822 -1.245212 -0.777340 -H -2.125541 0.018407 0.267807 -H -1.261501 -1.358152 0.965505 -C 1.246513 -0.728156 -0.059743 -H 1.333087 -1.429924 0.780356 -H 2.159370 -0.129564 -0.117721 -H 1.035064 -1.108856 -1.100330 -C 0.075471 1.427446 -0.058362 -H -0.799097 2.043957 0.072607 -H 1.025262 1.944535 -0.139854 - 12 - energy= -156.31937303588433 -C -1.271587 -0.684021 0.136228 -C 0.032210 0.076079 0.043548 -H -1.479002 -1.224263 -0.785224 -H -2.097746 -0.007371 0.321371 -H -1.242905 -1.416762 0.939334 -C 1.248728 -0.724851 0.016303 -H 1.318509 -1.458319 0.833858 -H 2.169097 -0.137464 -0.020219 -H 0.895433 -0.846517 -1.168290 -C 0.092231 1.390647 -0.139450 -H -0.760292 2.019347 0.024163 -H 1.050449 1.891647 -0.218071 - 12 - energy= -156.25271662966199 -C -1.258776 -0.708474 0.143969 -C 0.049820 0.044009 0.048324 -H -1.491272 -1.204332 -0.791698 -H -2.070679 -0.031891 0.371948 -H -1.225274 -1.471356 0.914074 -C 1.257376 -0.722226 0.108490 -H 1.306295 -1.485209 0.892113 -H 2.179775 -0.145412 0.071234 -H 0.749032 -0.588963 -1.244488 -C 0.107857 1.354871 -0.219045 -H -0.723079 1.995291 -0.019730 -H 1.074051 1.841844 -0.291637 - 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- neb: imax,Gmax= 258 4.5971952953962579E-002 - - NEB Method - algorithm = 0 - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 12 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+00 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 3 -156.291282 -156.191423 -156.373243 -156.191158 0.45972 0.00626 0.00287 0.04889 2744.8 - - - neb: iteration # 4 4 - neb: using fixed point - neb: ||,= 0.11966722951868702 0.25168371615196811 - neb: running internal beads - neb: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -28114,9 +43592,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -28145,7 +43623,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -28157,315 +43635,913 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252714 -1.559318 0.335684 -0.001581 -0.001330 -0.003019 + 2 C 0.301505 -0.277941 0.187746 -0.003848 0.008794 -0.024796 + 3 H -2.921424 -2.088542 -1.544521 0.000666 0.000337 0.004274 + 4 H -3.662394 -0.291042 1.150507 0.002435 -0.002600 -0.001519 + 5 H -2.163716 -3.259177 1.489975 -0.000436 0.003382 -0.001818 + 6 C 2.399289 -1.311600 1.100312 -0.003158 -0.000893 -0.009872 + 7 H 2.362559 -3.015837 2.215292 -0.001134 0.008253 0.001960 + 8 H 4.204763 -0.353588 0.950890 -0.001177 -0.000101 -0.000244 + 9 H 0.048290 1.304107 -3.109748 0.010108 -0.035381 -0.001283 + 10 C 0.360326 2.168364 -1.184969 -0.005588 0.014829 0.025008 + 11 H -0.999470 3.535414 -0.417452 0.004449 0.003875 0.013451 + 12 H 2.238187 3.029173 -1.204798 -0.000736 0.000835 -0.002142 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.36032890111539 + neb: sum0a,sum0b,sum0,sum0_old= 6.4261940671725762E-002 5.0733497600076297E-002 5.0733497600076297E-002 6.4261940671725762E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 258 4.5966936586500383E-002 + + neb: Path Energy # 3 + neb: ---------------------------- + neb: 1 -156.37324303279348 + neb: 2 -156.36037719336198 + neb: 3 -156.31937355068101 + neb: 4 -156.25271686517817 + neb: 5 -156.19142553095682 + neb: 6 -156.19115843704719 + neb: 7 -156.25232634804382 + neb: 8 -156.31914521116920 + neb: 9 -156.36032890111539 + neb: 10 -156.37324256572685 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 12 +energy= -156.373243 +C -1.300280 -0.634751 0.116911 +C 0.005174 0.129343 0.001902 +H -1.454897 -1.265552 -0.768832 +H -2.152852 0.043728 0.214701 +H -1.280033 -1.299489 0.991016 +C 1.245583 -0.732863 -0.136895 +H 1.348056 -1.399920 0.729643 +H 2.149766 -0.122068 -0.215375 +H 1.173544 -1.367715 -1.030273 +C 0.058497 1.462640 0.021371 +H -0.837380 2.067801 0.121336 +H 0.999949 1.996997 -0.061952 + 12 +energy= -156.360377 +C -1.285607 -0.659126 0.126692 +C 0.018934 0.102813 0.023918 +H -1.466823 -1.245218 -0.777345 +H -2.125538 0.018406 0.267806 +H -1.261497 -1.358152 0.965508 +C 1.246515 -0.728158 -0.059745 +H 1.333085 -1.429916 0.780371 +H 2.159364 -0.129568 -0.117722 +H 1.035058 -1.108857 -1.100331 +C 0.075474 1.427452 -0.058351 +H -0.799093 2.043948 0.072604 +H 1.025256 1.944527 -0.139852 + 12 +energy= -156.319374 +C -1.271586 -0.684023 0.136219 +C 0.032203 0.076092 0.043524 +H -1.479002 -1.224269 -0.785225 +H -2.097741 -0.007372 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-1.729969 +C 0.205069 1.115551 -0.696073 +H -0.484929 1.848265 -0.256349 +H 1.208645 1.550506 -0.716648 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 3 -156.291281 -156.191426 -156.373243 -156.191158 0.04597 0.01187 0.00544 0.00489 32.6 + + + it,converged= 3 F + neb: iteration # 4 + neb: using fixed point + neb: ||,= 0.11967107694828427 0.25167119531182525 + neb: taking fixed point step, running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 183.2 - Time prior to 1st pass: 183.2 + Time after variat. SCF: 32.9 + Time prior to 1st pass: 32.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.932D+05 #integrals = 8.781D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3613533003 -2.77D+02 3.25D-04 2.32D-04 183.9 - d= 0,ls=0.0,diis 2 -156.3613935640 -4.03D-05 7.32D-05 6.07D-06 184.2 - d= 0,ls=0.0,diis 3 -156.3613934061 1.58D-07 4.27D-05 8.48D-06 184.5 - d= 0,ls=0.0,diis 4 -156.3613944290 -1.02D-06 1.28D-05 4.15D-07 184.7 - d= 0,ls=0.0,diis 5 -156.3613944804 -5.14D-08 3.38D-06 6.06D-08 185.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3613944882 -7.76D-09 5.53D-07 3.78D-10 185.3 - d= 0,ls=0.0,diis 7 -156.3613944882 -6.61D-11 2.08D-07 3.36D-11 185.6 + d= 0,ls=0.0,diis 1 -156.3613525599 -2.77D+02 3.25D-04 2.32D-04 33.0 + d= 0,ls=0.0,diis 2 -156.3613927987 -4.02D-05 7.35D-05 6.12D-06 33.0 + d= 0,ls=0.0,diis 3 -156.3613926337 1.65D-07 4.29D-05 8.58D-06 33.1 + d= 0,ls=0.0,diis 4 -156.3613936695 -1.04D-06 1.28D-05 4.16D-07 33.1 + d= 0,ls=0.0,diis 5 -156.3613937210 -5.15D-08 3.37D-06 6.05D-08 33.1 - Total DFT energy = -156.361394488226 - One electron energy = -446.556435666724 - Coulomb energy = 194.557673191617 - Exchange-Corr. energy = -24.610535762633 - Nuclear repulsion energy = 120.247903749514 + Total DFT energy = -156.361393720993 + One electron energy = -446.556904870970 + Coulomb energy = 194.558163687857 + Exchange-Corr. energy = -24.610565033149 + Nuclear repulsion energy = 120.247912495269 - Numeric. integr. density = 32.000011120256 + Numeric. integr. density = 32.000011112930 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012580D+01 + MO Center= 1.7D-02, 1.1D-01, 2.9D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985261 2 C s 11 0.110329 2 C s + 15 -0.096686 2 C s 45 0.033743 10 C s + 25 -0.026636 6 C s 1 -0.026363 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011352D+01 + MO Center= 1.1D+00, -7.2D-01, -5.5D-02, r^2= 3.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.964121 6 C s 1 -0.207790 1 C s + 26 0.110714 6 C s 30 -0.094962 6 C s + 6 0.030260 1 C s 2 -0.026224 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011220D+01 + MO Center= -1.2D+00, -6.6D-01, 1.2D-01, r^2= 3.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.963821 1 C s 25 0.206382 6 C s + 2 0.109570 1 C s 6 -0.091027 1 C s + 10 0.030878 2 C s + Vector 4 Occ=2.000000D+00 E=-1.009584D+01 MO Center= 7.6D-02, 1.4D+00, -5.8D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985252 10 C s + 40 0.985252 10 C s 41 0.106654 10 C s + 45 -0.081849 10 C s 15 0.025310 2 C s - Vector 5 Occ=2.000000D+00 E=-8.102242D-01 + Vector 5 Occ=2.000000D+00 E=-8.102238D-01 MO Center= 7.2D-02, 5.6D-03, -1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333648 2 C s 30 0.255563 6 C s - 6 0.221585 1 C s 45 0.189244 10 C s - 11 0.171059 2 C s 10 -0.163164 2 C s + 15 0.333646 2 C s 30 0.255563 6 C s + 6 0.221583 1 C s 45 0.189248 10 C s + 11 0.171058 2 C s 10 -0.163164 2 C s + 41 0.109268 10 C s 25 -0.106392 6 C s + 26 0.104780 6 C s 40 -0.098804 10 C s - Vector 6 Occ=2.000000D+00 E=-6.931221D-01 + Vector 6 Occ=2.000000D+00 E=-6.931213D-01 MO Center= -3.0D-01, -5.9D-01, 3.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.511750 1 C s 30 -0.411195 6 C s - 1 -0.166631 1 C s 2 0.157196 1 C s + 6 0.511748 1 C s 30 -0.411197 6 C s + 1 -0.166630 1 C s 2 0.157196 1 C s + 12 -0.149563 2 C px 25 0.133626 6 C s + 26 -0.125402 6 C s 21 0.101557 4 H s + 19 0.094904 3 H s 23 0.094090 5 H s - Vector 7 Occ=2.000000D+00 E=-6.776470D-01 + Vector 7 Occ=2.000000D+00 E=-6.776484D-01 MO Center= 1.8D-01, 4.2D-01, -1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.417447 10 C s 30 -0.335238 6 C s - 6 -0.217737 1 C s 13 0.201864 2 C py + 45 0.417446 10 C s 30 -0.335234 6 C s + 6 -0.217741 1 C s 13 0.201864 2 C py 41 0.175695 10 C s 40 -0.167234 10 C s + 25 0.109323 6 C s 26 -0.104985 6 C s + 49 0.099923 11 H s 15 0.094578 2 C s - Vector 8 Occ=2.000000D+00 E=-5.180899D-01 + Vector 8 Occ=2.000000D+00 E=-5.180896D-01 MO Center= 8.7D-02, 3.8D-01, 1.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.469112 2 C s 45 -0.270223 10 C s - 30 -0.215179 6 C s 43 -0.207072 10 C py - 6 -0.183898 1 C s 27 -0.153936 6 C px - 3 0.151832 1 C px + 15 0.469112 2 C s 45 -0.270217 10 C s + 30 -0.215180 6 C s 43 -0.207073 10 C py + 6 -0.183901 1 C s 27 -0.153935 6 C px + 3 0.151833 1 C px 11 0.135586 2 C s + 10 -0.132690 2 C s 51 -0.126260 12 H s - Vector 9 Occ=2.000000D+00 E=-4.524192D-01 + Vector 9 Occ=2.000000D+00 E=-4.524198D-01 MO Center= 2.0D-01, 1.2D-02, 4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.222012 10 C px 12 0.171054 2 C px - 29 -0.163456 6 C pz 34 -0.158794 7 H s - 4 -0.154223 1 C py + 42 0.222027 10 C px 12 0.171055 2 C px + 29 -0.163444 6 C pz 34 -0.158787 7 H s + 4 -0.154228 1 C py 46 0.138797 10 C px + 28 0.137832 6 C py 16 0.129336 2 C px + 35 -0.124340 7 H s 51 0.123680 12 H s - Vector 10 Occ=2.000000D+00 E=-4.461941D-01 - MO Center= 6.9D-02, 2.4D-01, 9.9D-04, r^2= 3.3D+00 + Vector 10 Occ=2.000000D+00 E=-4.461945D-01 + MO Center= 6.9D-02, 2.4D-01, 9.7D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.234369 10 C py 13 0.232889 2 C py - 27 0.192741 6 C px 3 -0.183981 1 C px - 17 0.163329 2 C py + 43 -0.234371 10 C py 13 0.232883 2 C py + 27 0.192731 6 C px 3 -0.183977 1 C px + 17 0.163326 2 C py 36 0.147791 8 H s + 45 -0.148124 10 C s 21 0.134974 4 H s + 31 0.132753 6 C px 47 -0.130005 10 C py - Vector 11 Occ=2.000000D+00 E=-4.392028D-01 + Vector 11 Occ=2.000000D+00 E=-4.392036D-01 MO Center= 7.5D-02, -3.5D-01, -3.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.232262 6 C pz 5 0.181936 1 C pz - 33 0.169708 6 C pz 42 0.162732 10 C px - 38 -0.161845 9 H s + 29 0.232272 6 C pz 5 0.181928 1 C pz + 33 0.169716 6 C pz 42 0.162716 10 C px + 38 -0.161841 9 H s 23 0.144798 5 H s + 39 -0.144719 9 H s 9 0.131484 1 C pz + 14 0.126408 2 C pz 24 0.126480 5 H s - Vector 12 Occ=2.000000D+00 E=-3.923914D-01 + Vector 12 Occ=2.000000D+00 E=-3.923907D-01 MO Center= -4.8D-01, -8.8D-01, -2.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.313587 1 C pz 9 0.248604 1 C pz - 29 -0.219485 6 C pz 19 -0.203654 3 H s - 20 -0.186528 3 H s 33 -0.182541 6 C pz + 5 0.313592 1 C pz 9 0.248609 1 C pz + 29 -0.219477 6 C pz 19 -0.203655 3 H s + 20 -0.186531 3 H s 33 -0.182536 6 C pz + 23 0.147081 5 H s 34 -0.137994 7 H s + 24 0.130908 5 H s 38 0.126464 9 H s - Vector 13 Occ=2.000000D+00 E=-3.695678D-01 + Vector 13 Occ=2.000000D+00 E=-3.695685D-01 MO Center= -6.2D-01, -8.9D-02, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.276357 1 C py 8 0.220260 1 C py - 21 0.205247 4 H s 22 0.193287 4 H s - 42 0.177461 10 C px 27 -0.155556 6 C px + 4 0.276363 1 C py 8 0.220264 1 C py + 21 0.205244 4 H s 22 0.193283 4 H s + 42 0.177465 10 C px 27 -0.155547 6 C px + 23 -0.139446 5 H s 24 -0.136362 5 H s + 52 0.132613 12 H s 3 -0.131862 1 C px - Vector 14 Occ=2.000000D+00 E=-3.532347D-01 + Vector 14 Occ=2.000000D+00 E=-3.532350D-01 MO Center= 5.9D-01, -3.4D-01, -1.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.248595 6 C py 13 0.230819 2 C py - 32 -0.204593 6 C py 43 -0.200723 10 C py - 37 -0.193787 8 H s 36 -0.186120 8 H s - 3 -0.170880 1 C px + 28 -0.248601 6 C py 13 0.230822 2 C py + 32 -0.204598 6 C py 43 -0.200725 10 C py + 37 -0.193785 8 H s 36 -0.186120 8 H s + 3 -0.170878 1 C px 17 0.143158 2 C py + 4 -0.130360 1 C py 35 0.126110 7 H s - Vector 15 Occ=2.000000D+00 E=-3.329109D-01 + Vector 15 Occ=2.000000D+00 E=-3.329103D-01 MO Center= 1.5D-01, 2.8D-01, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.276780 2 C px 28 0.203879 6 C py - 16 0.197137 2 C px 3 -0.194234 1 C px - 42 -0.192091 10 C px 27 -0.190497 6 C px - 50 0.178811 11 H s 46 -0.162407 10 C px - 49 0.161490 11 H s 7 -0.159417 1 C px + 12 0.276787 2 C px 28 0.203875 6 C py + 16 0.197142 2 C px 3 -0.194242 1 C px + 42 -0.192081 10 C px 27 -0.190507 6 C px + 50 0.178802 11 H s 46 -0.162400 10 C px + 49 0.161484 11 H s 7 -0.159425 1 C px - Vector 16 Occ=2.000000D+00 E=-2.381176D-01 + Vector 16 Occ=2.000000D+00 E=-2.381180D-01 MO Center= 5.1D-02, 6.2D-01, -6.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.377209 10 C pz 44 0.348270 10 C pz - 18 0.315342 2 C pz 14 0.306157 2 C pz + 18 0.315342 2 C pz 14 0.306158 2 C pz + 39 0.144413 9 H s 20 0.126544 3 H s + 24 -0.114909 5 H s 35 -0.099210 7 H s + 29 -0.096102 6 C pz 38 0.094873 9 H s - Vector 17 Occ=0.000000D+00 E= 4.011057D-02 + Vector 17 Occ=0.000000D+00 E= 4.011149D-02 MO Center= -3.9D-03, 5.4D-01, -4.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.641092 2 C pz 48 -0.640279 10 C pz - 14 0.380348 2 C pz 44 -0.335040 10 C pz - 20 0.332787 3 H s 39 0.259907 9 H s - 35 -0.229996 7 H s 24 -0.223768 5 H s + 18 0.641091 2 C pz 48 -0.640282 10 C pz + 14 0.380347 2 C pz 44 -0.335041 10 C pz + 20 0.332784 3 H s 39 0.259897 9 H s + 35 -0.230009 7 H s 24 -0.223786 5 H s + 9 0.126837 1 C pz 45 0.085879 10 C s - Vector 18 Occ=0.000000D+00 E= 1.154574D-01 + Vector 18 Occ=0.000000D+00 E= 1.154565D-01 MO Center= 1.8D-01, -6.1D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.293054 6 C s 6 1.145376 1 C s - 39 -0.833861 9 H s 35 -0.670484 7 H s - 20 -0.646640 3 H s 24 -0.635488 5 H s - 45 0.572816 10 C s 37 -0.550568 8 H s - 22 -0.527921 4 H s 52 -0.453395 12 H s + 30 1.293070 6 C s 6 1.145345 1 C s + 39 -0.833945 9 H s 35 -0.670489 7 H s + 20 -0.646663 3 H s 24 -0.635490 5 H s + 45 0.572774 10 C s 37 -0.550503 8 H s + 22 -0.527866 4 H s 52 -0.453329 12 H s Vector 19 Occ=0.000000D+00 E= 1.496126D-01 MO Center= 3.3D-01, -1.0D-01, -6.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.914500 8 H s 22 0.902631 4 H s - 39 -0.729964 9 H s 32 -0.708308 6 C py - 8 -0.567594 1 C py 52 0.565777 12 H s - 35 -0.547819 7 H s 47 -0.498352 10 C py - 31 -0.463667 6 C px 45 -0.449860 10 C s + 37 0.914493 8 H s 22 0.902735 4 H s + 39 -0.729947 9 H s 32 -0.708263 6 C py + 8 -0.567551 1 C py 52 0.565779 12 H s + 35 -0.547719 7 H s 47 -0.498386 10 C py + 31 -0.463677 6 C px 45 -0.449931 10 C s - Vector 20 Occ=0.000000D+00 E= 1.694667D-01 + Vector 20 Occ=0.000000D+00 E= 1.694692D-01 MO Center= -2.2D-01, 6.9D-01, 1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.012547 11 H s 52 -0.910898 12 H s - 46 0.837148 10 C px 22 0.740666 4 H s - 7 0.684377 1 C px 24 -0.510039 5 H s - 37 -0.492134 8 H s 31 0.472427 6 C px - 6 0.367024 1 C s 35 0.365214 7 H s + 50 1.012520 11 H s 52 -0.910900 12 H s + 46 0.837126 10 C px 22 0.740600 4 H s + 7 0.684367 1 C px 24 -0.510147 5 H s + 37 -0.492159 8 H s 31 0.472454 6 C px + 6 0.367200 1 C s 35 0.365252 7 H s - Vector 21 Occ=0.000000D+00 E= 1.813754D-01 + Vector 21 Occ=0.000000D+00 E= 1.813730D-01 MO Center= -2.5D-01, -9.3D-01, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.746726 1 C s 30 -1.322695 6 C s - 24 -1.159272 5 H s 39 0.833862 9 H s - 20 -0.804120 3 H s 37 0.768810 8 H s - 22 -0.498995 4 H s 8 -0.423747 1 C py - 33 0.341872 6 C pz 35 0.303870 7 H s + 6 1.746647 1 C s 30 -1.322566 6 C s + 24 -1.159253 5 H s 39 0.833890 9 H s + 20 -0.804115 3 H s 37 0.768843 8 H s + 22 -0.498970 4 H s 8 -0.423778 1 C py + 33 0.341981 6 C pz 35 0.303682 7 H s - Vector 22 Occ=0.000000D+00 E= 1.894037D-01 - MO Center= 1.9D-01, -7.4D-01, -6.7D-03, r^2= 5.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.894029D-01 + MO Center= 1.9D-01, -7.4D-01, -6.6D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.196978 7 H s 33 -1.045086 6 C pz - 39 -0.813525 9 H s 20 -0.790721 3 H s - 9 -0.669477 1 C pz 6 0.656872 1 C s - 45 -0.651790 10 C s 22 -0.509191 4 H s - 24 0.511097 5 H s 18 0.473286 2 C pz + 35 1.197093 7 H s 33 -1.045094 6 C pz + 39 -0.813429 9 H s 20 -0.790814 3 H s + 9 -0.669551 1 C pz 6 0.656891 1 C s + 45 -0.651511 10 C s 22 -0.509128 4 H s + 24 0.511131 5 H s 18 0.473312 2 C pz - Vector 23 Occ=0.000000D+00 E= 1.988825D-01 + Vector 23 Occ=0.000000D+00 E= 1.988877D-01 MO Center= 3.9D-01, 9.5D-01, 1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.751997 10 C s 30 -1.083269 6 C s - 52 -1.059800 12 H s 50 -1.027460 11 H s - 37 0.787719 8 H s 6 -0.590026 1 C s - 35 0.584892 7 H s 17 -0.469286 2 C py - 22 0.452492 4 H s 33 -0.385972 6 C pz + 45 1.752132 10 C s 30 -1.083315 6 C s + 52 -1.059876 12 H s 50 -1.027555 11 H s + 37 0.787730 8 H s 6 -0.590077 1 C s + 35 0.584712 7 H s 17 -0.469320 2 C py + 22 0.452604 4 H s 33 -0.385780 6 C pz - Vector 24 Occ=0.000000D+00 E= 2.088658D-01 + Vector 24 Occ=0.000000D+00 E= 2.088638D-01 MO Center= -5.9D-01, -1.1D+00, -1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.330719 3 H s 9 1.137971 1 C pz - 24 -0.933482 5 H s 39 -0.761183 9 H s - 35 0.746787 7 H s 33 -0.695610 6 C pz - 15 0.418686 2 C s 22 -0.382288 4 H s - 30 -0.351019 6 C s 5 0.294837 1 C pz + 20 1.330628 3 H s 9 1.137934 1 C pz + 24 -0.933501 5 H s 39 -0.761178 9 H s + 35 0.746861 7 H s 33 -0.695644 6 C pz + 15 0.418668 2 C s 22 -0.382294 4 H s + 30 -0.351109 6 C s 5 0.294833 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.359798D-01 + Vector 25 Occ=0.000000D+00 E= 2.359822D-01 MO Center= -1.3D-01, 2.5D-01, 1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.105996 4 H s 37 -0.963894 8 H s - 8 -0.885365 1 C py 50 -0.848646 11 H s - 32 0.818348 6 C py 52 0.694415 12 H s - 35 0.659540 7 H s 46 -0.634893 10 C px - 24 -0.622264 5 H s 30 0.584964 6 C s + 22 1.105984 4 H s 37 -0.963942 8 H s + 8 -0.885356 1 C py 50 -0.848646 11 H s + 32 0.818367 6 C py 52 0.694469 12 H s + 35 0.659492 7 H s 46 -0.634904 10 C px + 24 -0.622214 5 H s 30 0.585069 6 C s - Vector 26 Occ=0.000000D+00 E= 2.581688D-01 + Vector 26 Occ=0.000000D+00 E= 2.581681D-01 MO Center= -9.7D-02, -3.6D-01, 1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.913473 2 C s 30 -1.115736 6 C s - 31 1.074683 6 C px 6 -1.064049 1 C s - 7 -1.030823 1 C px 45 -0.758807 10 C s - 17 -0.682666 2 C py 8 -0.518359 1 C py - 47 0.375454 10 C py 39 0.348963 9 H s + 15 2.913440 2 C s 30 -1.115711 6 C s + 31 1.074669 6 C px 6 -1.064021 1 C s + 7 -1.030819 1 C px 45 -0.758865 10 C s + 17 -0.682663 2 C py 8 -0.518362 1 C py + 47 0.375426 10 C py 39 0.348942 9 H s - Vector 27 Occ=0.000000D+00 E= 3.464856D-01 + Vector 27 Occ=0.000000D+00 E= 3.464861D-01 MO Center= 1.5D-01, 1.6D-01, -1.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.418469 2 C px 46 -1.489916 10 C px - 30 -1.377956 6 C s 6 1.153056 1 C s - 52 1.129218 12 H s 50 -1.106676 11 H s - 31 1.013669 6 C px 32 -0.989097 6 C py - 7 0.980078 1 C px 8 0.881804 1 C py + 16 2.418429 2 C px 46 -1.489965 10 C px + 30 -1.377905 6 C s 6 1.153022 1 C s + 52 1.129281 12 H s 50 -1.106734 11 H s + 31 1.013651 6 C px 32 -0.989078 6 C py + 7 0.980065 1 C px 8 0.881785 1 C py - Vector 28 Occ=0.000000D+00 E= 4.385273D-01 + Vector 28 Occ=0.000000D+00 E= 4.385283D-01 MO Center= 7.9D-02, 1.2D+00, -5.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.126968 2 C py 45 -2.911543 10 C s - 47 2.893869 10 C py 15 2.321588 2 C s - 31 -0.955042 6 C px 7 0.828846 1 C px - 37 0.676754 8 H s 22 0.626067 4 H s - 8 -0.479104 1 C py 30 0.470366 6 C s + 17 3.126960 2 C py 45 -2.911539 10 C s + 47 2.893875 10 C py 15 2.321604 2 C s + 31 -0.955042 6 C px 7 0.828838 1 C px + 37 0.676750 8 H s 22 0.626060 4 H s + 8 -0.479097 1 C py 30 0.470360 6 C s - Vector 29 Occ=0.000000D+00 E= 6.477361D-01 + Vector 29 Occ=0.000000D+00 E= 6.477354D-01 MO Center= -3.0D-02, -6.4D-01, 3.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.651949 6 C px 7 -0.519167 1 C px - 8 0.491100 1 C py 27 -0.475998 6 C px - 3 0.444257 1 C px 15 0.364785 2 C s - 21 -0.363948 4 H s 36 -0.351373 8 H s - 43 0.305817 10 C py 4 -0.303933 1 C py + 31 0.651931 6 C px 7 -0.519159 1 C px + 8 0.491082 1 C py 27 -0.475992 6 C px + 3 0.444261 1 C px 15 0.364784 2 C s + 21 -0.363943 4 H s 36 -0.351378 8 H s + 43 0.305818 10 C py 4 -0.303925 1 C py + + Vector 30 Occ=0.000000D+00 E= 6.888237D-01 + MO Center= -4.2D-01, -1.0D-01, 2.2D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.688804 1 C py 7 0.684306 1 C px + 46 -0.684858 10 C px 32 -0.626227 6 C py + 4 -0.464483 1 C py 3 -0.459279 1 C px + 16 0.409102 2 C px 17 0.407321 2 C py + 28 0.405912 6 C py 42 0.364067 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.105075D-01 + MO Center= 3.0D-02, 3.2D-01, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.643254 1 C pz 44 -0.616494 10 C pz + 48 0.593469 10 C pz 31 0.539183 6 C px + 14 -0.487743 2 C pz 17 -0.479677 2 C py + 33 0.435570 6 C pz 5 -0.353784 1 C pz + 32 -0.285208 6 C py 19 0.264920 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.193177D-01 + MO Center= 2.1D-01, -1.6D-01, 6.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.943960 2 C py 7 0.812422 1 C px + 31 -0.766499 6 C px 15 -0.571398 2 C s + 28 -0.483993 6 C py 27 0.465162 6 C px + 32 0.465165 6 C py 45 -0.465794 10 C s + 43 0.454956 10 C py 3 -0.444692 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.697743D-01 + MO Center= 1.7D-01, -3.6D-01, 6.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.139079 6 C pz 9 -0.862909 1 C pz + 29 -0.654513 6 C pz 5 0.500400 1 C pz + 17 -0.413407 2 C py 48 0.353811 10 C pz + 19 -0.322399 3 H s 38 0.316321 9 H s + 23 0.313172 5 H s 44 -0.293472 10 C pz + + Vector 34 Occ=0.000000D+00 E= 8.227108D-01 + MO Center= 1.6D-01, 4.1D-01, 4.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.004697 2 C py 45 -0.790857 10 C s + 48 0.730603 10 C pz 44 -0.706826 10 C pz + 8 -0.573768 1 C py 33 -0.539192 6 C pz + 30 0.428723 6 C s 31 -0.423386 6 C px + 32 -0.405023 6 C py 14 0.355054 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.392111D-01 + MO Center= 4.7D-01, 6.8D-02, 7.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.927940 2 C px 17 0.677706 2 C py + 45 -0.654513 10 C s 12 -0.644671 2 C px + 7 0.635104 1 C px 32 -0.557568 6 C py + 6 0.462010 1 C s 36 -0.434100 8 H s + 9 -0.372874 1 C pz 31 0.370148 6 C px + + Vector 36 Occ=0.000000D+00 E= 8.566801D-01 + MO Center= 1.3D-01, 1.1D+00, 5.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.660125 10 C py 51 -0.652656 12 H s + 16 0.614501 2 C px 7 0.494009 1 C px + 49 -0.459841 11 H s 43 -0.455206 10 C py + 13 -0.451356 2 C py 12 -0.380139 2 C px + 8 0.360274 1 C py 45 0.327242 10 C s + + Vector 37 Occ=0.000000D+00 E= 8.728720D-01 + MO Center= -4.9D-01, 1.6D-01, 8.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.384017 2 C py 18 0.873901 2 C pz + 31 -0.808622 6 C px 8 -0.727782 1 C py + 9 -0.691741 1 C pz 30 0.656239 6 C s + 45 -0.648382 10 C s 16 -0.612068 2 C px + 14 -0.526853 2 C pz 49 -0.436276 11 H s + + Vector 38 Occ=0.000000D+00 E= 9.299314D-01 + MO Center= -6.5D-02, -3.0D-01, -6.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.393556 6 C pz 9 1.248711 1 C pz + 18 -1.155702 2 C pz 17 1.007714 2 C py + 45 -0.728507 10 C s 8 -0.704458 1 C py + 24 -0.674314 5 H s 35 -0.644727 7 H s + 29 -0.597460 6 C pz 39 0.541882 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.833223D-01 + MO Center= -9.3D-02, -8.2D-01, -7.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272831 2 C py 45 -0.885067 10 C s + 8 -0.702790 1 C py 35 -0.642051 7 H s + 38 0.538347 9 H s 20 -0.518260 3 H s + 7 0.505370 1 C px 19 0.491400 3 H s + 34 0.467428 7 H s 13 -0.456681 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.917747D-01 + MO Center= 3.0D-01, -5.2D-02, -4.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.417185 2 C px 32 -1.273903 6 C py + 8 1.146522 1 C py 37 0.923315 8 H s + 46 -0.826258 10 C px 6 0.748878 1 C s + 52 0.736982 12 H s 30 -0.712044 6 C s + 22 -0.674810 4 H s 31 -0.666555 6 C px + + Vector 41 Occ=0.000000D+00 E= 1.040153D+00 + MO Center= -2.9D-02, -7.8D-01, -8.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.740009 3 H s 39 0.681613 9 H s + 18 0.663483 2 C pz 35 -0.572088 7 H s + 19 -0.543991 3 H s 46 0.546366 10 C px + 38 -0.532616 9 H s 34 0.516329 7 H s + 23 0.494996 5 H s 52 -0.446547 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.058509D+00 + MO Center= 5.1D-02, 8.8D-01, 3.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.769760 10 C px 52 -1.284728 12 H s + 50 1.247800 11 H s 42 -0.877180 10 C px + 24 0.676057 5 H s 8 0.620621 1 C py + 32 -0.614028 6 C py 37 0.588547 8 H s + 35 -0.508448 7 H s 16 -0.429067 2 C px + + Vector 43 Occ=0.000000D+00 E= 1.081514D+00 + MO Center= -2.6D-02, -7.9D-01, -4.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.982974 9 H s 20 0.976404 3 H s + 19 -0.686936 3 H s 38 0.622646 9 H s + 33 -0.615922 6 C pz 24 -0.590998 5 H s + 36 -0.564621 8 H s 9 0.502830 1 C pz + 16 -0.476606 2 C px 6 -0.437328 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.085379D+00 + MO Center= -4.3D-01, -6.3D-01, 3.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.761917 10 C px 24 0.754927 5 H s + 21 0.722759 4 H s 23 -0.641986 5 H s + 34 0.585080 7 H s 35 -0.566039 7 H s + 22 -0.559043 4 H s 9 -0.404050 1 C pz + 32 0.395772 6 C py 16 -0.388744 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.119712D+00 + MO Center= -5.1D-01, -2.4D-02, 9.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.133359 4 H s 21 -0.789305 4 H s + 50 -0.619130 11 H s 7 0.608451 1 C px + 36 -0.601237 8 H s 45 0.577515 10 C s + 47 0.571318 10 C py 6 -0.526292 1 C s + 3 -0.513854 1 C px 37 0.480487 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.139864D+00 + MO Center= 7.7D-01, -1.4D-01, -6.1D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.417003 2 C py 31 -1.287090 6 C px + 47 1.079952 10 C py 37 1.069228 8 H s + 52 -0.631228 12 H s 35 0.624573 7 H s + 45 -0.551157 10 C s 50 -0.530006 11 H s + 6 0.519072 1 C s 36 -0.517642 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.173249D+00 + MO Center= -1.2D-01, -1.2D-01, -1.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.979680 2 C py 45 -1.558702 10 C s + 47 1.414005 10 C py 7 1.023108 1 C px + 30 0.997328 6 C s 13 -0.727879 2 C py + 50 -0.608736 11 H s 15 0.584688 2 C s + 52 -0.546156 12 H s 23 -0.504977 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431644D+00 + MO Center= 8.5D-03, 5.3D-01, -2.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.380235 10 C s 41 -1.275923 10 C s + 17 -1.004908 2 C py 11 -0.932181 2 C s + 15 0.898601 2 C s 50 -0.642073 11 H s + 52 -0.622724 12 H s 2 -0.555577 1 C s + 6 0.508286 1 C s 26 -0.496186 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.510764D+00 + MO Center= -2.7D-03, 7.3D-01, -4.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.131009 2 C px 46 -2.828786 10 C px + 30 -1.690374 6 C s 6 1.398603 1 C s + 12 -0.815701 2 C px 8 0.790727 1 C py + 32 -0.786532 6 C py 50 -0.777028 11 H s + 52 0.688842 12 H s 51 0.680275 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.758000D+00 + MO Center= 4.2D-02, 3.4D-01, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.511725 10 C s 6 -2.212088 1 C s + 17 -1.831538 2 C py 30 -1.834698 6 C s + 15 -1.495756 2 C s 41 -1.267271 10 C s + 47 -1.156013 10 C py 2 1.027453 1 C s + 26 0.979737 6 C s 11 0.647818 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.892269D+00 + MO Center= 1.9D-01, 3.2D-02, 5.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.185842 2 C s 30 -2.951914 6 C s + 45 -2.564117 10 C s 6 -2.050535 1 C s + 11 -1.657852 2 C s 26 1.045554 6 C s + 47 0.813293 10 C py 32 -0.771692 6 C py + 2 0.724548 1 C s 41 0.538495 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.052901D+00 + MO Center= -1.5D-01, -6.9D-01, 3.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.405672 1 C s 30 -3.847576 6 C s + 16 2.983198 2 C px 2 -1.562706 1 C s + 26 1.433731 6 C s 46 -0.984586 10 C px + 7 0.826876 1 C px 31 0.718295 6 C px + 32 -0.659439 6 C py 20 -0.490983 3 H s center of mass -------------- - x = 0.01793865 y = 0.01690081 z = 0.01276717 + x = 0.01794341 y = 0.01690911 z = 0.01276527 moments of inertia (a.u.) ------------------ - 195.596469330548 -4.053569561654 14.971091283732 - -4.053569561654 213.881497518592 6.318027718797 - 14.971091283732 6.318027718797 382.504164125378 + 195.597364835927 -4.053349368013 14.970738249179 + -4.053349368013 213.880806415825 6.317344738128 + 14.970738249179 6.317344738128 382.504311228386 Multipole analysis of the density --------------------------------- @@ -28474,72 +44550,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.023757 -0.217644 -0.217644 0.411532 - 1 0 1 0 -0.193065 0.262035 0.262035 -0.717135 - 1 0 0 1 0.005446 -0.151649 -0.151649 0.308745 + 1 1 0 0 -0.023746 -0.217700 -0.217700 0.411653 + 1 0 1 0 -0.193033 0.261945 0.261945 -0.716923 + 1 0 0 1 0.005469 -0.151614 -0.151614 0.308696 - 2 2 0 0 -18.913466 -75.031945 -75.031945 131.150424 - 2 1 1 0 0.213709 -1.374163 -1.374163 2.962035 - 2 1 0 1 -0.051267 4.779866 4.779866 -9.610999 - 2 0 2 0 -19.558780 -68.295941 -68.295941 117.033102 - 2 0 1 1 -0.138742 1.822026 1.822026 -3.782794 - 2 0 0 2 -20.627159 -16.748995 -16.748995 12.870832 + 2 2 0 0 -18.913426 -75.031661 -75.031661 131.149897 + 2 1 1 0 0.213716 -1.374116 -1.374116 2.961948 + 2 1 0 1 -0.051217 4.779768 4.779768 -9.610753 + 2 0 2 0 -19.558784 -68.296105 -68.296105 117.033426 + 2 0 1 1 -0.138829 1.821812 1.821812 -3.782453 + 2 0 0 2 -20.627154 -16.749036 -16.749036 12.870918 - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.429236 -1.245869 0.241937 -0.000567 -0.001848 -0.002761 - 2 C 0.032014 0.200110 0.055777 0.008869 -0.014639 -0.014436 - 3 H -2.771754 -2.352385 -1.470988 -0.000818 0.001456 0.002874 - 4 H -4.017079 0.034479 0.509504 0.003026 -0.002188 -0.000128 - 5 H -2.382514 -2.571479 1.824705 -0.000248 0.002042 -0.002713 - 6 C 2.353666 -1.375053 -0.120702 0.002496 -0.000883 0.023764 - 7 H 2.516383 -2.707509 1.466686 0.002342 0.006982 0.012912 - 8 H 4.080453 -0.244101 -0.216071 0.000911 -0.001804 -0.000976 - 9 H 1.962337 -2.096180 -2.074098 -0.021142 0.022560 -0.015474 - 10 C 0.142823 2.701383 -0.109047 0.000365 -0.006301 -0.008338 - 11 H -1.511590 3.864174 0.130468 0.005383 -0.004049 0.005238 - 12 H 1.939700 3.672444 -0.269251 -0.000618 -0.001328 0.000038 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -156.36139448822587 - neb: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -28554,9 +44576,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -28585,7 +44607,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -28597,315 +44619,698 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429227 -1.245862 0.241933 -0.000567 -0.001844 -0.002758 + 2 C 0.032021 0.200129 0.055750 0.008870 -0.014632 -0.014440 + 3 H -2.771755 -2.352398 -1.470998 -0.000819 0.001453 0.002870 + 4 H -4.017072 0.034478 0.509501 0.003027 -0.002188 -0.000128 + 5 H -2.382505 -2.571478 1.824710 -0.000249 0.002039 -0.002710 + 6 C 2.353668 -1.375056 -0.120701 0.002501 -0.000883 0.023761 + 7 H 2.516377 -2.707496 1.466713 0.002343 0.006980 0.012916 + 8 H 4.080440 -0.244108 -0.216076 0.000907 -0.001806 -0.000976 + 9 H 1.962324 -2.096184 -2.074103 -0.021142 0.022561 -0.015475 + 10 C 0.142828 2.701401 -0.109026 0.000366 -0.006292 -0.008335 + 11 H -1.511584 3.864158 0.130462 0.005388 -0.004055 0.005237 + 12 H 1.939688 3.672429 -0.269246 -0.000625 -0.001334 0.000038 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36139372099342 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 186.3 - Time prior to 1st pass: 186.3 + Time after variat. SCF: 33.4 + Time prior to 1st pass: 33.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.839D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3229763492 -2.77D+02 7.45D-04 1.09D-03 187.1 - d= 0,ls=0.0,diis 2 -156.3231932202 -2.17D-04 1.69D-04 2.97D-05 187.4 - d= 0,ls=0.0,diis 3 -156.3231939389 -7.19D-07 8.30D-05 3.17D-05 187.7 - d= 0,ls=0.0,diis 4 -156.3231977472 -3.81D-06 2.69D-05 1.24D-06 188.0 - d= 0,ls=0.0,diis 5 -156.3231978772 -1.30D-07 9.20D-06 4.20D-07 188.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3231979318 -5.45D-08 1.70D-06 4.20D-09 188.5 - d= 0,ls=0.0,diis 7 -156.3231979325 -7.51D-10 6.47D-07 2.47D-10 188.8 + d= 0,ls=0.0,diis 1 -156.3229756348 -2.77D+02 7.45D-04 1.09D-03 33.4 + d= 0,ls=0.0,diis 2 -156.3231923120 -2.17D-04 1.70D-04 3.02D-05 33.5 + d= 0,ls=0.0,diis 3 -156.3231929621 -6.50D-07 8.41D-05 3.27D-05 33.5 + d= 0,ls=0.0,diis 4 -156.3231968884 -3.93D-06 2.71D-05 1.26D-06 33.6 + d= 0,ls=0.0,diis 5 -156.3231970208 -1.32D-07 9.23D-06 4.26D-07 33.6 - Total DFT energy = -156.323197932523 - One electron energy = -447.851908163903 - Coulomb energy = 195.190476394266 - Exchange-Corr. energy = -24.598928825485 - Nuclear repulsion energy = 120.937162662599 + Total DFT energy = -156.323197020788 + One electron energy = -447.853141098430 + Coulomb energy = 195.191715047108 + Exchange-Corr. energy = -24.598992000581 + Nuclear repulsion energy = 120.937221031115 - Numeric. integr. density = 31.999982382560 + Numeric. integr. density = 31.999982376659 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012744D+01 + MO Center= 3.4D-02, 7.8D-02, 5.3D-02, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.983277 2 C s 11 0.110923 2 C s + 15 -0.098845 2 C s 25 -0.069765 6 C s + 45 0.032875 10 C s 1 -0.025137 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.012359D+01 + MO Center= 1.2D+00, -7.2D-01, 6.3D-03, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.983488 6 C s 26 0.111554 6 C s + 30 -0.090051 6 C s 10 0.069272 2 C s + 1 -0.027181 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011300D+01 + MO Center= -1.3D+00, -6.8D-01, 1.4D-01, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985649 1 C s 2 0.112603 1 C s + 6 -0.095460 1 C s 10 0.026573 2 C s + Vector 4 Occ=2.000000D+00 E=-1.008875D+01 MO Center= 9.2D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985395 10 C s + 40 0.985395 10 C s 41 0.106920 10 C s + 45 -0.082410 10 C s 15 0.025107 2 C s - Vector 5 Occ=2.000000D+00 E=-8.202968D-01 + Vector 5 Occ=2.000000D+00 E=-8.202983D-01 MO Center= 1.3D-01, -4.3D-02, -1.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.353077 2 C s 30 0.256536 6 C s - 6 0.202283 1 C s 45 0.170321 10 C s - 11 0.169168 2 C s 10 -0.165717 2 C s + 15 0.353076 2 C s 30 0.256531 6 C s + 6 0.202289 1 C s 45 0.170319 10 C s + 11 0.169167 2 C s 10 -0.165717 2 C s + 25 -0.110534 6 C s 26 0.108883 6 C s + 41 0.103568 10 C s 40 -0.093401 10 C s - Vector 6 Occ=2.000000D+00 E=-6.966137D-01 + Vector 6 Occ=2.000000D+00 E=-6.966153D-01 MO Center= -5.1D-01, -5.7D-01, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.544094 1 C s 30 -0.350013 6 C s - 1 -0.177522 1 C s 2 0.167633 1 C s - 12 -0.154426 2 C px + 6 0.544103 1 C s 30 -0.349993 6 C s + 1 -0.177525 1 C s 2 0.167636 1 C s + 12 -0.154425 2 C px 25 0.114961 6 C s + 26 -0.108349 6 C s 21 0.107273 4 H s + 19 0.102239 3 H s 23 0.101182 5 H s - Vector 7 Occ=2.000000D+00 E=-6.746656D-01 + Vector 7 Occ=2.000000D+00 E=-6.746658D-01 MO Center= 2.9D-01, 4.6D-01, -2.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.419959 10 C s 30 -0.360881 6 C s + 45 0.419955 10 C s 30 -0.360893 6 C s 13 0.206507 2 C py 41 0.176470 10 C s - 40 -0.169177 10 C s + 40 -0.169177 10 C s 6 -0.145685 1 C s + 25 0.118505 6 C s 26 -0.114766 6 C s + 49 0.104588 11 H s 51 0.092925 12 H s - Vector 8 Occ=2.000000D+00 E=-5.199259D-01 + Vector 8 Occ=2.000000D+00 E=-5.199242D-01 MO Center= 2.6D-01, 1.7D-01, 5.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.466469 2 C s 45 -0.256847 10 C s - 30 -0.253826 6 C s 6 -0.181489 1 C s - 43 -0.181708 10 C py 27 -0.174948 6 C px + 15 0.466470 2 C s 45 -0.256837 10 C s + 30 -0.253838 6 C s 6 -0.181493 1 C s + 43 -0.181705 10 C py 27 -0.174944 6 C px + 3 0.149147 1 C px 10 -0.124673 2 C s + 11 0.123416 2 C s 36 -0.116461 8 H s - Vector 9 Occ=2.000000D+00 E=-4.640655D-01 + Vector 9 Occ=2.000000D+00 E=-4.640662D-01 MO Center= 3.0D-01, -3.3D-01, 1.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.211796 6 C pz 34 0.168241 7 H s - 42 -0.163693 10 C px 33 0.160069 6 C pz - 12 -0.150900 2 C px + 29 0.211809 6 C pz 34 0.168232 7 H s + 42 -0.163677 10 C px 33 0.160077 6 C pz + 12 -0.150882 2 C px 28 -0.132572 6 C py + 4 0.131733 1 C py 35 0.125287 7 H s + 19 -0.120138 3 H s 14 0.118695 2 C pz - Vector 10 Occ=2.000000D+00 E=-4.483457D-01 + Vector 10 Occ=2.000000D+00 E=-4.483446D-01 MO Center= 7.1D-02, 2.5D-01, 3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.238225 10 C py 13 0.230374 2 C py - 27 0.196132 6 C px 45 -0.175271 10 C s - 17 0.171945 2 C py 3 -0.168242 1 C px + 43 -0.238232 10 C py 13 0.230376 2 C py + 27 0.196112 6 C px 45 -0.175276 10 C s + 17 0.171950 2 C py 3 -0.168263 1 C px + 36 0.143987 8 H s 21 0.135968 4 H s + 31 0.129166 6 C px 47 -0.126093 10 C py - Vector 11 Occ=2.000000D+00 E=-4.336152D-01 + Vector 11 Occ=2.000000D+00 E=-4.336190D-01 MO Center= -2.2D-01, 1.7D-02, -1.2D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.208640 10 C px 5 0.198614 1 C pz - 23 0.156246 5 H s + 42 0.208661 10 C px 5 0.198592 1 C pz + 23 0.156246 5 H s 9 0.147653 1 C pz + 12 0.142798 2 C px 49 -0.140600 11 H s + 29 0.138898 6 C pz 46 0.137646 10 C px + 24 0.133389 5 H s 39 -0.129211 9 H s - Vector 12 Occ=2.000000D+00 E=-3.941896D-01 + Vector 12 Occ=2.000000D+00 E=-3.941936D-01 MO Center= -5.2D-01, -6.5D-01, -7.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.289187 1 C pz 9 0.230473 1 C pz - 19 -0.207689 3 H s 29 -0.194257 6 C pz - 20 -0.190170 3 H s 33 -0.170539 6 C pz + 5 0.289201 1 C pz 9 0.230483 1 C pz + 19 -0.207695 3 H s 29 -0.194256 6 C pz + 20 -0.190174 3 H s 33 -0.170539 6 C pz + 34 -0.127970 7 H s 38 0.116013 9 H s + 35 -0.107689 7 H s 43 0.106842 10 C py - Vector 13 Occ=2.000000D+00 E=-3.709841D-01 + Vector 13 Occ=2.000000D+00 E=-3.709840D-01 MO Center= -5.4D-01, -1.2D-01, 1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.263588 1 C py 8 0.211004 1 C py - 21 0.199693 4 H s 22 0.186415 4 H s - 42 0.179625 10 C px 27 -0.160787 6 C px - 23 -0.156721 5 H s 24 -0.151967 5 H s + 4 0.263595 1 C py 8 0.211010 1 C py + 21 0.199676 4 H s 22 0.186396 4 H s + 42 0.179645 10 C px 27 -0.160766 6 C px + 23 -0.156732 5 H s 24 -0.151980 5 H s + 3 -0.142611 1 C px 51 0.132861 12 H s - Vector 14 Occ=2.000000D+00 E=-3.495323D-01 + Vector 14 Occ=2.000000D+00 E=-3.495326D-01 MO Center= 3.0D-01, -1.4D-01, 4.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.237170 1 C px 37 0.196104 8 H s - 12 -0.193135 2 C px 7 0.181325 1 C px - 27 0.179698 6 C px 13 -0.175558 2 C py - 36 0.172988 8 H s + 3 0.237184 1 C px 37 0.196120 8 H s + 12 -0.193144 2 C px 7 0.181334 1 C px + 27 0.179721 6 C px 13 -0.175545 2 C py + 36 0.173004 8 H s 52 0.147657 12 H s + 31 0.145709 6 C px 28 0.144909 6 C py - Vector 15 Occ=2.000000D+00 E=-3.274272D-01 + Vector 15 Occ=2.000000D+00 E=-3.274242D-01 MO Center= 4.0D-01, -1.4D-02, -5.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.273292 6 C py 32 0.214972 6 C py - 12 0.212059 2 C px 39 -0.171492 9 H s - 50 0.163164 11 H s 16 0.162006 2 C px + 28 0.273305 6 C py 32 0.214989 6 C py + 12 0.212058 2 C px 39 -0.171502 9 H s + 50 0.163162 11 H s 16 0.162005 2 C px + 42 -0.146649 10 C px 49 0.144477 11 H s + 35 -0.134558 7 H s 13 -0.130218 2 C py - Vector 16 Occ=2.000000D+00 E=-2.245558D-01 + Vector 16 Occ=2.000000D+00 E=-2.245574D-01 MO Center= 1.6D-01, 5.6D-01, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.379468 10 C pz 44 0.345008 10 C pz - 18 0.305374 2 C pz 14 0.276225 2 C pz - 39 0.189166 9 H s + 48 0.379468 10 C pz 44 0.345010 10 C pz + 18 0.305379 2 C pz 14 0.276229 2 C pz + 39 0.189164 9 H s 29 -0.134817 6 C pz + 33 -0.133964 6 C pz 20 0.118218 3 H s + 38 0.112276 9 H s 32 -0.099791 6 C py - Vector 17 Occ=0.000000D+00 E= 4.072121D-02 + Vector 17 Occ=0.000000D+00 E= 4.072241D-02 MO Center= -1.9D-02, 4.8D-01, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.665611 2 C pz 48 -0.622025 10 C pz - 20 0.401148 3 H s 14 0.382263 2 C pz - 39 0.332418 9 H s 44 -0.315943 10 C pz - 35 -0.185619 7 H s 24 -0.172807 5 H s - 45 0.165689 10 C s + 18 0.665617 2 C pz 48 -0.622035 10 C pz + 20 0.401137 3 H s 14 0.382265 2 C pz + 39 0.332367 9 H s 44 -0.315948 10 C pz + 35 -0.185646 7 H s 24 -0.172845 5 H s + 45 0.165674 10 C s 9 0.145311 1 C pz - Vector 18 Occ=0.000000D+00 E= 8.626401D-02 + Vector 18 Occ=0.000000D+00 E= 8.625874D-02 MO Center= 7.5D-01, -8.9D-01, -4.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.147302 6 C s 39 -1.123747 9 H s - 35 -0.616966 7 H s 6 0.570129 1 C s - 33 -0.435427 6 C pz 32 -0.432813 6 C py - 24 -0.404897 5 H s 20 -0.399236 3 H s - 45 0.311081 10 C s 8 -0.258818 1 C py + 30 1.147304 6 C s 39 -1.123810 9 H s + 35 -0.616917 7 H s 6 0.570098 1 C s + 33 -0.435459 6 C pz 32 -0.432806 6 C py + 24 -0.404859 5 H s 20 -0.399262 3 H s + 45 0.311041 10 C s 8 -0.258823 1 C py - Vector 19 Occ=0.000000D+00 E= 1.381234D-01 + Vector 19 Occ=0.000000D+00 E= 1.381242D-01 MO Center= 1.1D-01, 2.0D-01, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.173708 1 C s 37 -0.992423 8 H s - 22 -0.982944 4 H s 52 -0.681538 12 H s - 45 0.588020 10 C s 31 0.547134 6 C px - 47 0.527294 10 C py 50 -0.467315 11 H s - 32 0.413447 6 C py 39 0.413837 9 H s + 6 1.173798 1 C s 37 -0.992404 8 H s + 22 -0.982995 4 H s 52 -0.681520 12 H s + 45 0.588022 10 C s 31 0.547129 6 C px + 47 0.527284 10 C py 50 -0.467319 11 H s + 32 0.413435 6 C py 39 0.413786 9 H s - Vector 20 Occ=0.000000D+00 E= 1.701043D-01 - MO Center= 2.3D-01, 4.1D-01, 9.3D-02, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.701070D-01 + MO Center= 2.3D-01, 4.0D-01, 9.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.921532 11 H s 52 -0.800258 12 H s - 46 0.754220 10 C px 35 0.737206 7 H s - 37 -0.735525 8 H s 7 0.658634 1 C px - 22 0.653957 4 H s 33 -0.572290 6 C pz - 31 0.429918 6 C px 39 -0.360297 9 H s + 50 0.921333 11 H s 52 -0.800144 12 H s + 46 0.754093 10 C px 35 0.737366 7 H s + 37 -0.735735 8 H s 7 0.658532 1 C px + 22 0.653790 4 H s 33 -0.572491 6 C pz + 31 0.429904 6 C px 39 -0.360533 9 H s - Vector 21 Occ=0.000000D+00 E= 1.724108D-01 + Vector 21 Occ=0.000000D+00 E= 1.724080D-01 MO Center= -5.8D-01, -8.7D-01, 3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.401962 5 H s 6 -0.929095 1 C s - 8 0.780410 1 C py 39 -0.635177 9 H s - 22 -0.594784 4 H s 33 -0.589374 6 C pz - 35 0.543222 7 H s 30 0.462789 6 C s - 50 -0.399586 11 H s 20 0.383962 3 H s + 24 1.401965 5 H s 6 -0.929119 1 C s + 8 0.780387 1 C py 39 -0.635010 9 H s + 22 -0.595002 4 H s 33 -0.589063 6 C pz + 35 0.542766 7 H s 30 0.462911 6 C s + 50 -0.399954 11 H s 20 0.383954 3 H s - Vector 22 Occ=0.000000D+00 E= 1.835955D-01 + Vector 22 Occ=0.000000D+00 E= 1.835948D-01 MO Center= 1.4D-02, -8.2D-01, 8.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.539468 1 C s 35 1.199801 7 H s - 20 -1.051692 3 H s 30 -1.013176 6 C s - 33 -0.700290 6 C pz 22 -0.604612 4 H s - 37 0.521763 8 H s 45 -0.432262 10 C s - 24 -0.395338 5 H s 52 0.392241 12 H s + 6 1.539332 1 C s 35 1.199839 7 H s + 20 -1.051734 3 H s 30 -1.013023 6 C s + 33 -0.700371 6 C pz 22 -0.604522 4 H s + 37 0.521681 8 H s 45 -0.432342 10 C s + 24 -0.395126 5 H s 52 0.392320 12 H s - Vector 23 Occ=0.000000D+00 E= 2.019648D-01 + Vector 23 Occ=0.000000D+00 E= 2.019700D-01 MO Center= 6.0D-01, 1.0D+00, 4.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.786629 10 C s 30 -1.276869 6 C s - 52 -1.125293 12 H s 50 -1.058529 11 H s - 37 0.860173 8 H s 35 0.574649 7 H s - 6 -0.548836 1 C s 17 -0.503259 2 C py - 47 0.429461 10 C py 15 0.353320 2 C s + 45 1.786569 10 C s 30 -1.276975 6 C s + 52 -1.125270 12 H s 50 -1.058496 11 H s + 37 0.860227 8 H s 35 0.574740 7 H s + 6 -0.548786 1 C s 17 -0.503280 2 C py + 47 0.429463 10 C py 15 0.353443 2 C s - Vector 24 Occ=0.000000D+00 E= 2.098600D-01 + Vector 24 Occ=0.000000D+00 E= 2.098591D-01 MO Center= -1.0D+00, -8.9D-01, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.432282 3 H s 9 1.243273 1 C pz - 24 -0.922179 5 H s 22 -0.698016 4 H s - 15 0.555134 2 C s 45 -0.491236 10 C s - 35 0.460281 7 H s 30 -0.456563 6 C s - 39 -0.420202 9 H s 18 -0.356988 2 C pz + 20 1.432203 3 H s 9 1.243242 1 C pz + 24 -0.922211 5 H s 22 -0.698025 4 H s + 15 0.555097 2 C s 45 -0.491518 10 C s + 35 0.460357 7 H s 30 -0.456444 6 C s + 39 -0.420273 9 H s 18 -0.356966 2 C pz - Vector 25 Occ=0.000000D+00 E= 2.393715D-01 + Vector 25 Occ=0.000000D+00 E= 2.393729D-01 MO Center= -1.6D-01, 2.7D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.046358 4 H s 50 -0.950346 11 H s - 8 -0.876389 1 C py 37 -0.880308 8 H s - 32 0.785402 6 C py 35 0.741741 7 H s - 52 0.709729 12 H s 24 -0.703983 5 H s - 46 -0.680600 10 C px 6 -0.560794 1 C s + 22 1.046387 4 H s 50 -0.950414 11 H s + 8 -0.876397 1 C py 37 -0.880298 8 H s + 32 0.785390 6 C py 35 0.741673 7 H s + 52 0.709727 12 H s 24 -0.703878 5 H s + 46 -0.680615 10 C px 6 -0.560907 1 C s - Vector 26 Occ=0.000000D+00 E= 2.630339D-01 + Vector 26 Occ=0.000000D+00 E= 2.630338D-01 MO Center= -2.5D-01, -3.4D-01, 8.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.941956 2 C s 6 -1.140948 1 C s - 7 -1.091389 1 C px 31 1.049859 6 C px - 30 -1.009679 6 C s 45 -0.755038 10 C s - 17 -0.690256 2 C py 8 -0.559413 1 C py - 50 0.463521 11 H s 47 0.347721 10 C py + 15 2.941930 2 C s 6 -1.140907 1 C s + 7 -1.091371 1 C px 31 1.049854 6 C px + 30 -1.009689 6 C s 45 -0.755090 10 C s + 17 -0.690245 2 C py 8 -0.559413 1 C py + 50 0.463586 11 H s 47 0.347692 10 C py - Vector 27 Occ=0.000000D+00 E= 3.500540D-01 + Vector 27 Occ=0.000000D+00 E= 3.500553D-01 MO Center= 3.0D-01, 1.1D-01, -2.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.478509 2 C px 30 -1.598102 6 C s - 46 -1.454379 10 C px 31 1.143604 6 C px - 6 1.129509 1 C s 52 1.114773 12 H s - 32 -1.056493 6 C py 50 -1.058818 11 H s - 7 0.934612 1 C px 8 0.834895 1 C py + 16 2.478477 2 C px 30 -1.598042 6 C s + 46 -1.454421 10 C px 31 1.143571 6 C px + 6 1.129518 1 C s 52 1.114827 12 H s + 32 -1.056452 6 C py 50 -1.058881 11 H s + 7 0.934619 1 C px 8 0.834893 1 C py - Vector 28 Occ=0.000000D+00 E= 4.345217D-01 + Vector 28 Occ=0.000000D+00 E= 4.345242D-01 MO Center= 1.1D-01, 1.1D+00, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.116652 2 C py 45 -2.910806 10 C s - 47 2.827020 10 C py 15 2.243293 2 C s - 31 -1.018823 6 C px 7 0.796776 1 C px - 37 0.708990 8 H s 22 0.588042 4 H s - 30 0.520907 6 C s 52 -0.500678 12 H s + 17 3.116648 2 C py 45 -2.910778 10 C s + 47 2.827027 10 C py 15 2.243284 2 C s + 31 -1.018808 6 C px 7 0.796793 1 C px + 37 0.708983 8 H s 22 0.588042 4 H s + 30 0.520881 6 C s 52 -0.500684 12 H s - Vector 29 Occ=0.000000D+00 E= 6.467100D-01 + Vector 29 Occ=0.000000D+00 E= 6.467104D-01 MO Center= -7.5D-02, -6.6D-01, 6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.668636 6 C px 8 0.535504 1 C py - 27 -0.494700 6 C px 7 -0.483820 1 C px - 3 0.432999 1 C px 21 -0.373088 4 H s - 15 0.366613 2 C s 36 -0.323622 8 H s - 4 -0.316542 1 C py 43 0.293413 10 C py + 31 0.668642 6 C px 8 0.535532 1 C py + 27 -0.494697 6 C px 7 -0.483817 1 C px + 3 0.433009 1 C px 21 -0.373084 4 H s + 15 0.366623 2 C s 36 -0.323623 8 H s + 4 -0.316544 1 C py 43 0.293400 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.831459D-01 + MO Center= -5.6D-01, -1.5D-01, -2.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.738544 1 C px 46 -0.597461 10 C px + 8 0.593146 1 C py 17 0.561141 2 C py + 32 -0.551304 6 C py 3 -0.499469 1 C px + 4 -0.438268 1 C py 9 -0.383149 1 C pz + 28 0.380280 6 C py 6 0.362288 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.215155D-01 + MO Center= -4.8D-01, 1.6D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.711259 1 C pz 7 0.576905 1 C px + 44 -0.568738 10 C pz 48 0.495806 10 C pz + 14 -0.461392 2 C pz 17 0.416419 2 C py + 5 -0.398864 1 C pz 19 0.367428 3 H s + 8 0.338016 1 C py 3 -0.328676 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.259948D-01 + MO Center= 6.7D-01, -1.9D-01, -5.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.924053 2 C py 31 -0.903938 6 C px + 32 0.596026 6 C py 28 -0.550730 6 C py + 7 0.518187 1 C px 15 -0.508977 2 C s + 45 -0.501344 10 C s 27 0.488368 6 C px + 43 0.453970 10 C py 9 -0.363373 1 C pz + + Vector 33 Occ=0.000000D+00 E= 7.762907D-01 + MO Center= 4.7D-01, -5.7D-02, -6.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.067394 6 C pz 17 -0.810102 2 C py + 29 -0.640169 6 C pz 48 0.640501 10 C pz + 9 -0.507605 1 C pz 44 -0.484551 10 C pz + 45 0.459637 10 C s 18 -0.449660 2 C pz + 31 0.415729 6 C px 30 -0.380947 6 C s + + Vector 34 Occ=0.000000D+00 E= 8.057394D-01 + MO Center= 6.1D-02, 5.7D-02, 1.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.376051 2 C py 45 -0.940363 10 C s + 8 -0.793482 1 C py 9 -0.615472 1 C pz + 44 -0.559364 10 C pz 30 0.517743 6 C s + 6 0.443459 1 C s 46 0.438261 10 C px + 32 -0.407975 6 C py 43 0.390654 10 C py + + Vector 35 Occ=0.000000D+00 E= 8.289836D-01 + MO Center= 7.5D-01, -1.7D-02, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.658559 6 C pz 18 0.630715 2 C pz + 39 0.597254 9 H s 48 -0.562985 10 C pz + 31 0.526164 6 C px 16 0.509222 2 C px + 14 -0.464415 2 C pz 12 -0.452013 2 C px + 34 -0.439510 7 H s 9 -0.419019 1 C pz + + Vector 36 Occ=0.000000D+00 E= 8.616970D-01 + MO Center= -1.3D-01, 1.0D+00, 2.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.749853 2 C px 17 -0.686119 2 C py + 49 0.673692 11 H s 31 0.584373 6 C px + 47 -0.569863 10 C py 13 0.502498 2 C py + 51 0.504795 12 H s 18 -0.423898 2 C pz + 30 -0.383544 6 C s 9 0.364448 1 C pz + + Vector 37 Occ=0.000000D+00 E= 8.686354D-01 + MO Center= -1.8D-01, 1.5D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.023136 2 C px 7 0.741703 1 C px + 18 -0.567751 2 C pz 8 0.543883 1 C py + 12 -0.525751 2 C px 47 0.493238 10 C py + 31 0.454109 6 C px 51 -0.435429 12 H s + 39 -0.432339 9 H s 14 0.404376 2 C pz + + Vector 38 Occ=0.000000D+00 E= 9.185635D-01 + MO Center= -1.2D-01, -4.1D-01, -1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.205162 1 C pz 33 1.207215 6 C pz + 17 1.083086 2 C py 18 -1.080621 2 C pz + 8 -0.831633 1 C py 45 -0.761897 10 C s + 39 0.715967 9 H s 24 -0.701974 5 H s + 16 -0.698242 2 C px 35 -0.614058 7 H s + + Vector 39 Occ=0.000000D+00 E= 9.823117D-01 + MO Center= 8.8D-01, -6.0D-02, -1.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.368751 2 C px 32 -1.310043 6 C py + 37 1.105488 8 H s 46 -1.004401 10 C px + 6 0.865101 1 C s 52 0.822148 12 H s + 35 -0.711547 7 H s 31 -0.646805 6 C px + 39 -0.578574 9 H s 27 0.506149 6 C px + + Vector 40 Occ=0.000000D+00 E= 9.959928D-01 + MO Center= -5.5D-01, -6.2D-01, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.226054 1 C py 17 -1.064887 2 C py + 20 0.811615 3 H s 22 -0.780812 4 H s + 45 0.781772 10 C s 4 -0.666883 1 C py + 7 -0.634923 1 C px 19 -0.538353 3 H s + 30 -0.540684 6 C s 38 -0.526254 9 H s + + Vector 41 Occ=0.000000D+00 E= 1.021760D+00 + MO Center= 3.6D-01, -6.7D-01, 2.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913847 7 H s 34 -0.756693 7 H s + 39 -0.632572 9 H s 18 -0.620909 2 C pz + 32 0.569167 6 C py 8 -0.535553 1 C py + 22 0.514910 4 H s 16 -0.424436 2 C px + 23 -0.386522 5 H s 31 0.387081 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.062236D+00 + MO Center= -1.4D-01, 3.3D-01, 9.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.493959 10 C px 52 -1.130398 12 H s + 50 1.073881 11 H s 24 0.928459 5 H s + 42 -0.745174 10 C px 35 -0.691890 7 H s + 37 0.591770 8 H s 32 -0.573823 6 C py + 8 0.538084 1 C py 20 -0.505362 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.077400D+00 + MO Center= -4.2D-01, -3.4D-01, -3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.084023 3 H s 46 0.738235 10 C px + 39 -0.732153 9 H s 19 -0.723464 3 H s + 52 -0.712444 12 H s 50 0.688893 11 H s + 24 -0.656098 5 H s 9 0.482205 1 C pz + 23 0.461594 5 H s 5 -0.458697 1 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088543D+00 + MO Center= -8.6D-01, -4.2D-01, 2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.872386 4 H s 46 -0.832243 10 C px + 22 -0.686628 4 H s 23 -0.596608 5 H s + 32 0.560999 6 C py 24 0.532771 5 H s + 16 -0.478113 2 C px 31 0.465709 6 C px + 8 -0.417594 1 C py 42 0.400757 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.129986D+00 + MO Center= -6.6D-01, -7.0D-01, 3.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.097962 4 H s 31 1.062978 6 C px + 17 -0.987118 2 C py 7 0.799478 1 C px + 6 -0.683406 1 C s 45 0.680667 10 C s + 21 -0.652823 4 H s 34 0.650809 7 H s + 3 -0.603882 1 C px 35 -0.586197 7 H s + + Vector 46 Occ=0.000000D+00 E= 1.140670D+00 + MO Center= 7.9D-01, 6.2D-01, -6.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.445755 10 C py 17 1.282591 2 C py + 50 -0.973746 11 H s 37 0.963099 8 H s + 31 -0.870409 6 C px 52 -0.793372 12 H s + 36 -0.699054 8 H s 43 -0.639989 10 C py + 32 0.581092 6 C py 35 0.504351 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.194262D+00 + MO Center= 4.1D-01, -2.4D-01, -8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.047586 2 C py 45 -1.798639 10 C s + 47 1.150526 10 C py 30 1.012558 6 C s + 7 0.833567 1 C px 15 0.792582 2 C s + 13 -0.717660 2 C py 6 0.686446 1 C s + 16 0.600833 2 C px 32 -0.563199 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.451030D+00 + MO Center= -7.7D-02, 5.2D-01, -6.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.546170 10 C s 41 -1.276217 10 C s + 17 -1.147179 2 C py 11 -0.889844 2 C s + 16 -0.763843 2 C px 15 0.753155 2 C s + 52 -0.722650 12 H s 2 -0.634362 1 C s + 30 0.609353 6 C s 50 -0.555393 11 H s + + Vector 49 Occ=0.000000D+00 E= 1.491469D+00 + MO Center= 2.2D-02, 7.9D-01, -1.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.060279 2 C px 46 -2.739106 10 C px + 30 -2.138118 6 C s 6 1.563499 1 C s + 50 -0.868049 11 H s 12 -0.782528 2 C px + 8 0.716963 1 C py 45 0.695457 10 C s + 51 0.696499 12 H s 49 -0.652753 11 H s + + Vector 50 Occ=0.000000D+00 E= 1.771441D+00 + MO Center= 1.4D-01, 4.0D-02, -2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.727020 1 C s 45 -2.546630 10 C s + 30 2.313548 6 C s 17 1.448956 2 C py + 26 -1.228069 6 C s 2 -1.168914 1 C s + 41 1.038455 10 C s 47 0.908913 10 C py + 22 -0.501201 4 H s 37 -0.481725 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.840854D+00 + MO Center= 4.3D-01, 1.7D-01, 8.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.057830 2 C s 45 -3.248604 10 C s + 30 -3.119128 6 C s 11 -1.650376 2 C s + 16 1.173251 2 C px 26 1.065599 6 C s + 47 1.010945 10 C py 17 0.937778 2 C py + 32 -0.862590 6 C py 41 0.794737 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.050666D+00 + MO Center= -3.9D-01, -6.1D-01, 3.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.589642 1 C s 30 -2.686050 6 C s + 16 2.378558 2 C px 15 -1.966746 2 C s + 2 -1.630442 1 C s 26 1.164330 6 C s + 7 0.850670 1 C px 45 0.779938 10 C s + 11 0.769010 2 C s 32 -0.567505 6 C py center of mass -------------- - x = 0.03415142 y = -0.01384889 z = 0.02114942 + x = 0.03415018 y = -0.01384687 z = 0.02113921 moments of inertia (a.u.) ------------------ - 191.675115618143 -8.007685941916 11.066754761735 - -8.007685941916 212.714491925301 15.949617855690 - 11.066754761735 15.949617855690 374.335617276125 + 191.675863560919 -8.007965767823 11.066669129209 + -8.007965767823 212.713487204703 15.948327580535 + 11.066669129209 15.948327580535 374.335867252898 Multipole analysis of the density --------------------------------- @@ -28914,72 +45319,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.039376 -0.432176 -0.432176 0.824976 - 1 0 1 0 -0.217334 0.641977 0.641977 -1.501287 - 1 0 0 1 0.041235 -0.240634 -0.240634 0.522502 + 1 1 0 0 -0.039359 -0.432152 -0.432152 0.824944 + 1 0 1 0 -0.217287 0.641974 0.641974 -1.501236 + 1 0 0 1 0.041336 -0.240453 -0.240453 0.522241 - 2 2 0 0 -18.977092 -74.043217 -74.043217 129.109342 - 2 1 1 0 0.380585 -2.743080 -2.743080 5.866744 - 2 1 0 1 0.150767 3.645059 3.645059 -7.139350 - 2 0 2 0 -20.045791 -66.622672 -66.622672 113.199554 - 2 0 1 1 -0.376328 4.683372 4.683372 -9.743072 - 2 0 0 2 -20.557570 -17.308454 -17.308454 14.059338 + 2 2 0 0 -18.976960 -74.042900 -74.042900 129.108839 + 2 1 1 0 0.380539 -2.743205 -2.743205 5.866949 + 2 1 0 1 0.150915 3.645068 3.645068 -7.139222 + 2 0 2 0 -20.045739 -66.622813 -66.622813 113.199886 + 2 0 1 1 -0.376515 4.682973 4.682973 -9.742461 + 2 0 0 2 -20.557625 -17.308440 -17.308440 14.059254 - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.402882 -1.293852 0.262049 -0.000296 -0.003387 -0.005281 - 2 C 0.053335 0.154921 0.100642 0.020764 -0.030934 -0.027936 - 3 H -2.795258 -2.311510 -1.487316 -0.001229 0.002327 0.005034 - 4 H -3.964311 -0.015177 0.614991 0.005657 -0.003866 -0.000630 - 5 H -2.345713 -2.687326 1.774428 -0.000552 0.003612 -0.004561 - 6 C 2.356662 -1.370657 0.011374 0.003060 0.000032 0.054008 - 7 H 2.486558 -2.764305 1.563764 0.004371 0.010484 0.024225 - 8 H 4.098800 -0.258965 -0.025170 0.002865 -0.002370 -0.000768 - 9 H 1.702863 -1.593929 -2.192008 -0.045034 0.043575 -0.038491 - 10 C 0.174840 2.633328 -0.263348 0.000946 -0.010344 -0.015748 - 11 H -1.439019 3.818183 0.032358 0.010299 -0.006946 0.009993 - 12 H 1.989328 3.569302 -0.422845 -0.000849 -0.002182 0.000155 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -156.32319793252302 - neb: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -28994,9 +45345,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -29025,7 +45376,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -29037,319 +45388,699 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.402880 -1.293853 0.262032 -0.000296 -0.003387 -0.005285 + 2 C 0.053325 0.154926 0.100600 0.020758 -0.030934 -0.027941 + 3 H -2.795260 -2.311523 -1.487320 -0.001228 0.002329 0.005036 + 4 H -3.964302 -0.015179 0.614988 0.005658 -0.003866 -0.000629 + 5 H -2.345701 -2.687321 1.774435 -0.000553 0.003609 -0.004557 + 6 C 2.356655 -1.370666 0.011352 0.003054 0.000032 0.053984 + 7 H 2.486555 -2.764277 1.563809 0.004373 0.010480 0.024234 + 8 H 4.098794 -0.258969 -0.025175 0.002867 -0.002370 -0.000765 + 9 H 1.702852 -1.593925 -2.191996 -0.045031 0.043578 -0.038479 + 10 C 0.174849 2.633344 -0.263320 0.000947 -0.010334 -0.015743 + 11 H -1.439010 3.818166 0.032351 0.010304 -0.006952 0.009991 + 12 H 1.989327 3.569291 -0.422837 -0.000854 -0.002186 0.000153 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.32319702078769 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 189.5 - Time prior to 1st pass: 189.5 + Time after variat. SCF: 33.9 + Time prior to 1st pass: 33.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.954D+05 #integrals = 8.874D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2566014235 -2.77D+02 8.18D-04 9.72D-04 190.1 - d= 0,ls=0.0,diis 2 -156.2568186786 -2.17D-04 1.92D-04 2.92D-05 190.4 - d= 0,ls=0.0,diis 3 -156.2568163301 2.35D-06 1.27D-04 5.64D-05 190.7 - d= 0,ls=0.0,diis 4 -156.2568233835 -7.05D-06 3.53D-05 1.97D-06 190.9 - d= 0,ls=0.0,diis 5 -156.2568236609 -2.77D-07 9.25D-06 3.13D-07 191.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2568237005 -3.97D-08 2.43D-06 9.78D-09 191.5 - d= 0,ls=0.0,diis 7 -156.2568237020 -1.47D-09 1.75D-06 1.68D-09 191.8 + d= 0,ls=0.0,diis 1 -156.2566012395 -2.77D+02 8.18D-04 9.73D-04 33.9 + d= 0,ls=0.0,diis 2 -156.2568184355 -2.17D-04 1.97D-04 3.07D-05 33.9 + d= 0,ls=0.0,diis 3 -156.2568156586 2.78D-06 1.31D-04 6.10D-05 34.0 + d= 0,ls=0.0,diis 4 -156.2568233309 -7.67D-06 3.52D-05 1.95D-06 34.0 + d= 0,ls=0.0,diis 5 -156.2568236054 -2.74D-07 9.32D-06 3.18D-07 34.1 - Total DFT energy = -156.256823702002 - One electron energy = -448.218454996222 - Coulomb energy = 195.345035818073 - Exchange-Corr. energy = -24.567422556633 - Nuclear repulsion energy = 121.184018032780 + Total DFT energy = -156.256823605382 + One electron energy = -448.218436769145 + Coulomb energy = 195.344766592629 + Exchange-Corr. energy = -24.567396595168 + Nuclear repulsion energy = 121.184243166302 - Numeric. integr. density = 32.000027044921 + Numeric. integr. density = 32.000027053557 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007925D+01 + Vector 1 Occ=2.000000D+00 E=-1.013682D+01 + MO Center= 8.8D-01, -4.8D-01, 8.5D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.819182 6 C s 10 -0.548616 2 C s + 26 0.091604 6 C s 30 -0.079734 6 C s + 15 0.067536 2 C s 11 -0.062820 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013628D+01 + MO Center= 4.2D-01, -1.9D-01, 6.9D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.819449 2 C s 25 0.548694 6 C s + 11 0.093699 2 C s 15 -0.078077 2 C s + 26 0.060754 6 C s 30 -0.031247 6 C s + 45 0.028696 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011524D+01 + MO Center= -1.3D+00, -7.1D-01, 1.5D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986097 1 C s 2 0.112693 1 C s + 6 -0.095649 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.007924D+01 MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985493 10 C s + 40 0.985493 10 C s 41 0.107197 10 C s + 45 -0.082630 10 C s - Vector 5 Occ=2.000000D+00 E=-8.301503D-01 + Vector 5 Occ=2.000000D+00 E=-8.301579D-01 MO Center= 1.7D-01, -8.1D-02, -2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.393629 2 C s 30 0.233372 6 C s - 6 0.189462 1 C s 10 -0.169983 2 C s - 11 0.167355 2 C s + 15 0.393636 2 C s 30 0.233368 6 C s + 6 0.189464 1 C s 10 -0.169984 2 C s + 11 0.167355 2 C s 45 0.145498 10 C s + 25 -0.110846 6 C s 26 0.111302 6 C s + 41 0.097208 10 C s 2 0.089528 1 C s - Vector 6 Occ=2.000000D+00 E=-7.002907D-01 + Vector 6 Occ=2.000000D+00 E=-7.002962D-01 MO Center= -6.1D-01, -5.7D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.555027 1 C s 30 -0.300255 6 C s - 1 -0.182540 1 C s 2 0.172905 1 C s - 12 -0.158439 2 C px + 6 0.555031 1 C s 30 -0.300247 6 C s + 1 -0.182541 1 C s 2 0.172906 1 C s + 12 -0.158439 2 C px 21 0.109643 4 H s + 19 0.106261 3 H s 23 0.104666 5 H s + 25 0.103002 6 C s 26 -0.099333 6 C s - Vector 7 Occ=2.000000D+00 E=-6.692671D-01 + Vector 7 Occ=2.000000D+00 E=-6.692677D-01 MO Center= 3.5D-01, 4.4D-01, 1.2D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.416324 10 C s 30 -0.370727 6 C s - 13 0.208290 2 C py 41 0.173715 10 C s - 40 -0.168053 10 C s + 45 0.416307 10 C s 30 -0.370736 6 C s + 13 0.208299 2 C py 41 0.173714 10 C s + 40 -0.168052 10 C s 25 0.124098 6 C s + 26 -0.122608 6 C s 6 -0.105327 1 C s + 49 0.105775 11 H s 51 0.090880 12 H s - Vector 8 Occ=2.000000D+00 E=-5.271297D-01 - MO Center= 4.4D-01, -9.3D-03, 9.2D-02, r^2= 3.5D+00 + Vector 8 Occ=2.000000D+00 E=-5.271306D-01 + MO Center= 4.4D-01, -9.4D-03, 9.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.461395 2 C s 30 -0.288130 6 C s - 45 -0.262624 10 C s 27 -0.187777 6 C px - 6 -0.174976 1 C s + 15 0.461384 2 C s 30 -0.288141 6 C s + 45 -0.262617 10 C s 27 -0.187780 6 C px + 6 -0.174979 1 C s 43 -0.148638 10 C py + 3 0.137644 1 C px 36 -0.126090 8 H s + 34 -0.118634 7 H s 10 -0.113010 2 C s - Vector 9 Occ=2.000000D+00 E=-4.715542D-01 + Vector 9 Occ=2.000000D+00 E=-4.715587D-01 MO Center= 1.5D-01, -3.2D-01, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.177672 6 C pz 12 0.167559 2 C px - 42 0.157251 10 C px 28 0.156023 6 C py - 34 -0.153359 7 H s + 29 -0.177684 6 C pz 12 0.167555 2 C px + 42 0.157233 10 C px 28 0.155995 6 C py + 34 -0.153351 7 H s 3 -0.137781 1 C px + 16 0.137987 2 C px 33 -0.137264 6 C pz + 4 -0.130983 1 C py 6 0.126575 1 C s Vector 10 Occ=2.000000D+00 E=-4.497525D-01 MO Center= 7.7D-02, 2.3D-01, 4.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.224067 10 C py 13 0.210639 2 C py - 27 0.201455 6 C px 45 -0.197461 10 C s - 4 0.173472 1 C py 17 0.163846 2 C py + 43 -0.224069 10 C py 13 0.210632 2 C py + 27 0.201443 6 C px 45 -0.197493 10 C s + 4 0.173467 1 C py 17 0.163848 2 C py + 36 0.138852 8 H s 21 0.130001 4 H s + 31 0.128509 6 C px 3 -0.127417 1 C px - Vector 11 Occ=2.000000D+00 E=-4.288995D-01 + Vector 11 Occ=2.000000D+00 E=-4.289048D-01 MO Center= -5.3D-01, -2.6D-01, 3.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.274372 1 C pz 9 0.208364 1 C pz - 23 0.161937 5 H s 42 0.152188 10 C px + 5 0.274364 1 C pz 9 0.208360 1 C pz + 23 0.161941 5 H s 42 0.152191 10 C px + 24 0.137217 5 H s 19 -0.133609 3 H s + 12 0.126933 2 C px 14 0.126460 2 C pz + 20 -0.122366 3 H s 49 -0.118798 11 H s - Vector 12 Occ=2.000000D+00 E=-3.877809D-01 + Vector 12 Occ=2.000000D+00 E=-3.877868D-01 MO Center= -3.0D-01, -1.6D-01, -7.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.193894 1 C pz 43 0.194583 10 C py - 29 -0.181496 6 C pz 13 -0.169492 2 C py - 19 -0.167900 3 H s 33 -0.164287 6 C pz - 4 0.156796 1 C py 9 0.157223 1 C pz - 20 -0.155616 3 H s + 5 0.193907 1 C pz 43 0.194582 10 C py + 29 -0.181492 6 C pz 13 -0.169483 2 C py + 19 -0.167914 3 H s 33 -0.164288 6 C pz + 4 0.156827 1 C py 9 0.157232 1 C pz + 20 -0.155626 3 H s 50 0.136935 11 H s Vector 13 Occ=2.000000D+00 E=-3.728359D-01 MO Center= -3.5D-01, -2.4D-01, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221977 1 C py 21 0.193523 4 H s - 27 -0.188810 6 C px 3 -0.183843 1 C px - 8 0.180123 1 C py 22 0.180823 4 H s - 42 0.169809 10 C px 23 -0.155590 5 H s + 4 0.221956 1 C py 21 0.193505 4 H s + 27 -0.188810 6 C px 3 -0.183838 1 C px + 8 0.180110 1 C py 22 0.180801 4 H s + 42 0.169829 10 C px 23 -0.155590 5 H s + 7 -0.149244 1 C px 24 -0.146891 5 H s - Vector 14 Occ=2.000000D+00 E=-3.503478D-01 + Vector 14 Occ=2.000000D+00 E=-3.503510D-01 MO Center= 1.2D-01, 1.7D-01, 1.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.228994 1 C px 12 -0.203969 2 C px - 42 0.192666 10 C px 52 0.187457 12 H s - 7 0.176453 1 C px 51 0.165074 12 H s - 37 0.161368 8 H s 27 0.156923 6 C px - 46 0.156969 10 C px 13 -0.151650 2 C py + 3 0.228982 1 C px 12 -0.203927 2 C px + 42 0.192654 10 C px 52 0.187443 12 H s + 7 0.176441 1 C px 51 0.165064 12 H s + 37 0.161380 8 H s 27 0.156907 6 C px + 46 0.156960 10 C px 13 -0.151669 2 C py - Vector 15 Occ=2.000000D+00 E=-3.317917D-01 + Vector 15 Occ=2.000000D+00 E=-3.317914D-01 MO Center= 3.3D-01, -1.8D-01, -7.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.257840 6 C py 39 -0.203476 9 H s - 32 0.199947 6 C py 14 0.180028 2 C pz - 12 0.165646 2 C px 18 0.156752 2 C pz + 28 0.257840 6 C py 39 -0.203461 9 H s + 32 0.199955 6 C py 14 0.180016 2 C pz + 12 0.165683 2 C px 18 0.156742 2 C pz + 35 -0.146433 7 H s 5 -0.141571 1 C pz + 50 0.123454 11 H s 16 0.120242 2 C px - Vector 16 Occ=2.000000D+00 E=-1.951315D-01 + Vector 16 Occ=2.000000D+00 E=-1.951342D-01 MO Center= 3.6D-01, 4.5D-01, -2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.400321 10 C pz 44 0.343195 10 C pz - 18 0.270605 2 C pz 39 0.242042 9 H s - 33 -0.239836 6 C pz 14 0.213191 2 C pz - 29 -0.183593 6 C pz 32 -0.152214 6 C py + 48 0.400308 10 C pz 44 0.343189 10 C pz + 18 0.270623 2 C pz 39 0.242035 9 H s + 33 -0.239833 6 C pz 14 0.213205 2 C pz + 29 -0.183590 6 C pz 32 -0.152221 6 C py + 28 -0.143479 6 C py 15 -0.114396 2 C s - Vector 17 Occ=0.000000D+00 E= 1.533912D-02 + Vector 17 Occ=0.000000D+00 E= 1.533291D-02 MO Center= 8.6D-01, -7.1D-01, -7.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.054826 9 H s 30 -0.683576 6 C s - 33 0.490577 6 C pz 35 0.291499 7 H s - 32 0.288873 6 C py 29 0.253678 6 C pz - 20 0.233805 3 H s 38 0.226411 9 H s - 6 -0.220452 1 C s 15 -0.169737 2 C s + 39 1.054789 9 H s 30 -0.683711 6 C s + 33 0.490597 6 C pz 35 0.291583 7 H s + 32 0.288905 6 C py 29 0.253688 6 C pz + 20 0.233716 3 H s 38 0.226410 9 H s + 6 -0.220424 1 C s 15 -0.169703 2 C s - Vector 18 Occ=0.000000D+00 E= 3.885864D-02 + Vector 18 Occ=0.000000D+00 E= 3.885993D-02 MO Center= 3.7D-02, 3.9D-01, -1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.690992 2 C pz 48 -0.584389 10 C pz - 20 0.391728 3 H s 14 0.378713 2 C pz - 30 0.310500 6 C s 44 -0.295181 10 C pz - 45 0.259676 10 C s 35 -0.244340 7 H s - 39 0.221800 9 H s 24 -0.165021 5 H s + 18 0.691030 2 C pz 48 -0.584417 10 C pz + 20 0.391801 3 H s 14 0.378728 2 C pz + 30 0.310329 6 C s 44 -0.295184 10 C pz + 45 0.259600 10 C s 35 -0.244261 7 H s + 39 0.222117 9 H s 24 -0.165001 5 H s - Vector 19 Occ=0.000000D+00 E= 1.333980D-01 + Vector 19 Occ=0.000000D+00 E= 1.333984D-01 MO Center= -2.8D-02, -4.0D-02, 1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.405760 1 C s 37 -0.919745 8 H s - 22 -0.883315 4 H s 30 0.700822 6 C s - 24 -0.683028 5 H s 52 -0.667020 12 H s - 45 0.573039 10 C s 31 0.538569 6 C px - 20 -0.493426 3 H s 47 0.491781 10 C py + 6 1.405824 1 C s 37 -0.919809 8 H s + 22 -0.883302 4 H s 30 0.700819 6 C s + 24 -0.683100 5 H s 52 -0.666967 12 H s + 45 0.572933 10 C s 31 0.538604 6 C px + 20 -0.493445 3 H s 47 0.491728 10 C py - Vector 20 Occ=0.000000D+00 E= 1.629266D-01 + Vector 20 Occ=0.000000D+00 E= 1.629213D-01 MO Center= 5.1D-01, -8.5D-01, 4.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.201908 7 H s 24 0.899125 5 H s - 37 -0.814993 8 H s 8 0.707115 1 C py - 33 -0.709111 6 C pz 32 0.697498 6 C py - 39 -0.358568 9 H s 22 -0.355032 4 H s - 52 -0.341178 12 H s 31 0.267776 6 C px + 35 1.201819 7 H s 24 0.899376 5 H s + 37 -0.814947 8 H s 8 0.707211 1 C py + 33 -0.709113 6 C pz 32 0.697494 6 C py + 39 -0.358612 9 H s 22 -0.355219 4 H s + 52 -0.340943 12 H s 31 0.267685 6 C px - Vector 21 Occ=0.000000D+00 E= 1.716587D-01 + Vector 21 Occ=0.000000D+00 E= 1.716591D-01 MO Center= -7.5D-01, 3.1D-01, 2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.047071 4 H s 50 0.905251 11 H s - 24 -0.837917 5 H s 7 0.811833 1 C px - 52 -0.760893 12 H s 46 0.717374 10 C px - 8 -0.493757 1 C py 31 0.332343 6 C px - 37 -0.284519 8 H s 16 0.277818 2 C px + 22 1.046997 4 H s 50 0.905276 11 H s + 24 -0.837761 5 H s 7 0.811929 1 C px + 52 -0.760858 12 H s 46 0.717334 10 C px + 8 -0.493593 1 C py 31 0.332362 6 C px + 37 -0.284638 8 H s 16 0.277935 2 C px - Vector 22 Occ=0.000000D+00 E= 1.819593D-01 - MO Center= -4.3D-02, -8.6D-01, 1.5D-01, r^2= 5.7D+00 + Vector 22 Occ=0.000000D+00 E= 1.819548D-01 + MO Center= -4.2D-02, -8.6D-01, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.720885 1 C s 30 -1.204769 6 C s - 20 -1.037203 3 H s 35 1.029488 7 H s - 24 -0.724353 5 H s 37 0.720767 8 H s - 22 -0.535760 4 H s 33 -0.507987 6 C pz - 31 -0.340080 6 C px 45 -0.316353 10 C s + 6 1.720763 1 C s 30 -1.204822 6 C s + 20 -1.037180 3 H s 35 1.029571 7 H s + 24 -0.724204 5 H s 37 0.720855 8 H s + 22 -0.535808 4 H s 33 -0.508065 6 C pz + 31 -0.340149 6 C px 45 -0.316186 10 C s - Vector 23 Occ=0.000000D+00 E= 2.040202D-01 - MO Center= 4.1D-01, 5.4D-01, -6.8D-02, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 2.040238D-01 + MO Center= 4.1D-01, 5.3D-01, -6.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.485073 10 C s 30 1.379692 6 C s - 52 0.986719 12 H s 50 0.945321 11 H s - 37 -0.829094 8 H s 20 -0.767929 3 H s - 15 -0.656005 2 C s 35 -0.597776 7 H s - 6 0.552596 1 C s 9 -0.523871 1 C pz + 45 -1.484141 10 C s 30 1.379618 6 C s + 52 0.986265 12 H s 50 0.944820 11 H s + 37 -0.828907 8 H s 20 -0.769057 3 H s + 15 -0.656588 2 C s 35 -0.597758 7 H s + 6 0.552563 1 C s 9 -0.524837 1 C pz - Vector 24 Occ=0.000000D+00 E= 2.104407D-01 - MO Center= -9.7D-01, -2.6D-01, -1.2D-01, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.104426D-01 + MO Center= -9.7D-01, -2.5D-01, -1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.286755 3 H s 45 -1.203030 10 C s - 9 1.162018 1 C pz 24 -0.841437 5 H s - 22 -0.807520 4 H s 52 0.662300 12 H s - 50 0.615807 11 H s 15 0.471265 2 C s - 18 -0.399518 2 C pz 5 0.305669 1 C pz + 20 1.286117 3 H s 45 -1.204316 10 C s + 9 1.161578 1 C pz 24 -0.841283 5 H s + 22 -0.807401 4 H s 52 0.663238 12 H s + 50 0.616533 11 H s 15 0.470675 2 C s + 18 -0.399396 2 C pz 5 0.305559 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.446249D-01 + Vector 25 Occ=0.000000D+00 E= 2.446252D-01 MO Center= -3.6D-02, 3.1D-01, 2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.994491 11 H s 22 -0.936317 4 H s - 37 0.892492 8 H s 8 0.870373 1 C py - 35 -0.809318 7 H s 52 -0.797629 12 H s - 32 -0.771872 6 C py 46 0.743804 10 C px - 24 0.704097 5 H s 6 0.584708 1 C s + 50 0.994504 11 H s 22 -0.936378 4 H s + 37 0.892442 8 H s 8 0.870481 1 C py + 35 -0.809236 7 H s 52 -0.797571 12 H s + 32 -0.771813 6 C py 46 0.743739 10 C px + 24 0.703934 5 H s 6 0.585070 1 C s - Vector 26 Occ=0.000000D+00 E= 2.619955D-01 + Vector 26 Occ=0.000000D+00 E= 2.619925D-01 MO Center= -3.5D-01, -2.5D-01, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.909127 2 C s 6 -1.181155 1 C s - 7 -1.127104 1 C px 31 0.969344 6 C px - 30 -0.899535 6 C s 45 -0.785791 10 C s - 50 0.667071 11 H s 17 -0.652817 2 C py - 8 -0.519185 1 C py 46 0.460765 10 C px + 15 2.908993 2 C s 6 -1.180972 1 C s + 7 -1.127059 1 C px 31 0.969351 6 C px + 30 -0.899624 6 C s 45 -0.785887 10 C s + 50 0.667340 11 H s 17 -0.652842 2 C py + 8 -0.519045 1 C py 46 0.460862 10 C px - Vector 27 Occ=0.000000D+00 E= 3.581019D-01 - MO Center= 4.3D-01, 4.4D-02, 9.0D-03, r^2= 4.6D+00 + Vector 27 Occ=0.000000D+00 E= 3.581001D-01 + MO Center= 4.3D-01, 4.5D-02, 9.0D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.547142 2 C px 30 -1.718963 6 C s - 46 -1.375527 10 C px 15 1.278137 2 C s - 31 1.231791 6 C px 32 -1.204669 6 C py - 6 1.059415 1 C s 52 1.042222 12 H s - 50 -0.979901 11 H s 7 0.893851 1 C px + 16 2.547094 2 C px 30 -1.718875 6 C s + 46 -1.375649 10 C px 15 1.277906 2 C s + 31 1.231756 6 C px 32 -1.204584 6 C py + 6 1.059410 1 C s 52 1.042354 12 H s + 50 -0.980025 11 H s 7 0.893835 1 C px - Vector 28 Occ=0.000000D+00 E= 4.290325D-01 + Vector 28 Occ=0.000000D+00 E= 4.290405D-01 MO Center= 1.6D-01, 9.8D-01, -1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.056002 2 C py 45 -2.775475 10 C s - 47 2.668061 10 C py 15 1.956781 2 C s - 31 -1.170496 6 C px 37 0.762011 8 H s - 7 0.742159 1 C px 30 0.678208 6 C s - 18 -0.603586 2 C pz 22 0.554104 4 H s + 17 3.056041 2 C py 45 -2.775607 10 C s + 47 2.668180 10 C py 15 1.957058 2 C s + 31 -1.170373 6 C px 37 0.761964 8 H s + 7 0.742188 1 C px 30 0.678077 6 C s + 18 -0.603525 2 C pz 22 0.554103 4 H s - Vector 29 Occ=0.000000D+00 E= 6.456548D-01 + Vector 29 Occ=0.000000D+00 E= 6.456533D-01 MO Center= -1.4D-01, -5.9D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.601865 6 C px 8 0.531010 1 C py - 27 -0.498342 6 C px 7 -0.458843 1 C px - 3 0.408119 1 C px 21 -0.383426 4 H s - 4 -0.333521 1 C py 43 0.321139 10 C py - 23 0.298190 5 H s 36 -0.292275 8 H s + 31 0.601854 6 C px 8 0.531031 1 C py + 27 -0.498347 6 C px 7 -0.458829 1 C px + 3 0.408139 1 C px 21 -0.383416 4 H s + 4 -0.333519 1 C py 43 0.321115 10 C py + 23 0.298184 5 H s 36 -0.292278 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.767639D-01 + MO Center= -5.0D-01, -2.3D-01, -6.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.710982 1 C px 32 -0.590356 6 C py + 46 -0.555794 10 C px 9 -0.504990 1 C pz + 3 -0.502391 1 C px 8 0.492760 1 C py + 17 0.484348 2 C py 28 0.400926 6 C py + 4 -0.383348 1 C py 42 0.350134 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.194990D-01 + MO Center= -2.9D-01, -2.0D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.747999 1 C px 17 0.569257 2 C py + 9 0.563629 1 C pz 15 -0.495646 2 C s + 8 0.453171 1 C py 3 -0.428228 1 C px + 31 -0.400749 6 C px 44 -0.389403 10 C pz + 14 -0.384858 2 C pz 28 -0.375419 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.389777D-01 + MO Center= 3.4D-01, -3.1D-01, 4.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.722850 6 C px 9 0.664632 1 C pz + 32 -0.503485 6 C py 17 -0.490505 2 C py + 28 0.473450 6 C py 27 -0.425234 6 C px + 5 -0.381092 1 C pz 14 -0.366267 2 C pz + 15 0.349571 2 C s 43 -0.324295 10 C py + + Vector 33 Occ=0.000000D+00 E= 7.802474D-01 + MO Center= 6.1D-01, -1.3D-01, -4.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.034861 9 H s 18 0.750994 2 C pz + 38 -0.672065 9 H s 17 0.663450 2 C py + 8 -0.574461 1 C py 46 0.512739 10 C px + 14 -0.484569 2 C pz 48 -0.469651 10 C pz + 9 -0.443614 1 C pz 33 0.406426 6 C pz + + Vector 34 Occ=0.000000D+00 E= 7.944606D-01 + MO Center= 3.4D-01, 4.4D-01, 1.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.889058 6 C pz 48 0.848020 10 C pz + 44 -0.738030 10 C pz 29 -0.540143 6 C pz + 9 -0.448150 1 C pz 31 0.378776 6 C px + 17 -0.362446 2 C py 18 -0.356375 2 C pz + 15 0.299833 2 C s 19 -0.269750 3 H s + + Vector 35 Occ=0.000000D+00 E= 7.999118D-01 + MO Center= 5.0D-01, -8.0D-04, 1.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.261547 2 C py 45 -0.838309 10 C s + 33 -0.806199 6 C pz 8 -0.576766 1 C py + 29 0.572532 6 C pz 44 -0.500028 10 C pz + 31 -0.495132 6 C px 43 0.424340 10 C py + 7 0.384097 1 C px 9 -0.370840 1 C pz + + Vector 36 Occ=0.000000D+00 E= 8.572701D-01 + MO Center= -7.2D-02, 1.7D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.293402 2 C px 31 0.815656 6 C px + 12 -0.663731 2 C px 7 0.624332 1 C px + 17 -0.525433 2 C py 49 0.487867 11 H s + 30 -0.447269 6 C s 8 0.440632 1 C py + 47 -0.357301 10 C py 18 -0.346201 2 C pz + + Vector 37 Occ=0.000000D+00 E= 8.692582D-01 + MO Center= 6.7D-02, 7.7D-01, -3.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.800702 2 C px 47 0.755467 10 C py + 51 -0.599477 12 H s 7 0.534269 1 C px + 13 -0.518881 2 C py 43 -0.483472 10 C py + 8 0.471253 1 C py 17 0.427671 2 C py + 49 -0.404677 11 H s 12 -0.400029 2 C px + + Vector 38 Occ=0.000000D+00 E= 9.078371D-01 + MO Center= -1.8D-01, -4.4D-01, -2.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.162458 2 C py 9 1.138137 1 C pz + 18 -1.071375 2 C pz 16 -0.849882 2 C px + 45 -0.849879 10 C s 8 -0.826450 1 C py + 33 0.767512 6 C pz 30 0.711199 6 C s + 24 -0.693447 5 H s 35 -0.649507 7 H s + + Vector 39 Occ=0.000000D+00 E= 9.736788D-01 + MO Center= 5.9D-01, -1.1D-01, -1.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.016846 2 C py 32 -0.937666 6 C py + 37 0.902703 8 H s 45 -0.843385 10 C s + 16 0.783710 2 C px 46 -0.763745 10 C px + 6 0.758142 1 C s 18 -0.644511 2 C pz + 52 0.623345 12 H s 39 -0.620039 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.956275D-01 + MO Center= -3.4D-01, -4.8D-01, -2.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.388766 1 C py 16 1.002099 2 C px + 22 -0.914232 4 H s 32 -0.878806 6 C py + 30 -0.801301 6 C s 20 0.757705 3 H s + 4 -0.622827 1 C py 37 0.611627 8 H s + 7 -0.607377 1 C px 35 -0.581593 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.029004D+00 + MO Center= 2.1D-01, -4.5D-01, 2.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.998372 7 H s 46 0.760732 10 C px + 32 0.753193 6 C py 16 -0.715293 2 C px + 20 0.640374 3 H s 34 -0.636111 7 H s + 18 -0.632213 2 C pz 17 -0.589064 2 C py + 6 -0.561461 1 C s 50 0.547843 11 H s + + Vector 42 Occ=0.000000D+00 E= 1.062766D+00 + MO Center= -5.4D-01, -2.1D-01, 8.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.288517 10 C px 24 1.096680 5 H s + 50 0.919496 11 H s 52 -0.880356 12 H s + 20 -0.774580 3 H s 42 -0.617355 10 C px + 35 -0.605437 7 H s 9 -0.592359 1 C pz + 23 -0.587019 5 H s 19 0.553995 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.081556D+00 + MO Center= -1.4D-01, 3.2D-01, -1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.091370 12 H s 46 1.082133 10 C px + 50 0.850408 11 H s 20 0.826675 3 H s + 42 -0.615647 10 C px 37 0.574750 8 H s + 19 -0.541781 3 H s 51 0.504843 12 H s + 23 0.493938 5 H s 24 -0.472607 5 H s + + Vector 44 Occ=0.000000D+00 E= 1.092454D+00 + MO Center= -1.0D+00, -3.7D-01, 1.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.923076 4 H s 46 -0.797456 10 C px + 22 -0.783790 4 H s 23 -0.565870 5 H s + 32 0.539632 6 C py 24 0.438144 5 H s + 31 0.383315 6 C px 16 -0.377582 2 C px + 30 0.378169 6 C s 8 -0.368070 1 C py + + Vector 45 Occ=0.000000D+00 E= 1.134890D+00 + MO Center= 2.0D-01, -7.1D-01, 2.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.366317 6 C px 17 -1.114041 2 C py + 16 0.945987 2 C px 37 -0.912871 8 H s + 35 -0.811342 7 H s 22 0.709854 4 H s + 34 0.650172 7 H s 7 0.637260 1 C px + 47 -0.587460 10 C py 45 0.561633 10 C s + + Vector 46 Occ=0.000000D+00 E= 1.140625D+00 + MO Center= 8.0D-02, 4.2D-01, 9.2D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.257414 10 C py 50 -0.957385 11 H s + 22 0.804773 4 H s 17 0.724089 2 C py + 52 -0.714299 12 H s 32 0.710536 6 C py + 7 0.651286 1 C px 36 -0.636845 8 H s + 43 -0.618525 10 C py 37 0.567927 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.201891D+00 + MO Center= 5.1D-01, -1.2D-01, 1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.273691 2 C py 45 -1.929632 10 C s + 47 1.191589 10 C py 6 0.949703 1 C s + 15 0.912688 2 C s 32 -0.879858 6 C py + 30 0.837106 6 C s 16 0.754627 2 C px + 13 -0.732207 2 C py 31 -0.653812 6 C px + + Vector 48 Occ=0.000000D+00 E= 1.468263D+00 + MO Center= -1.3D-01, 3.8D-01, -1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.761845 2 C px 30 -1.827969 6 C s + 45 -1.763443 10 C s 46 -1.673370 10 C px + 41 0.831048 10 C s 52 0.799418 12 H s + 17 0.784375 2 C py 11 0.715460 2 C s + 2 0.643107 1 C s 7 0.634578 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.507003D+00 + MO Center= 9.7D-03, 8.5D-01, -1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.889475 2 C px 45 2.422439 10 C s + 46 -1.930946 10 C px 6 1.663053 1 C s + 30 -1.558319 6 C s 17 -1.169396 2 C py + 41 -1.153645 10 C s 50 -1.011862 11 H s + 31 0.562553 6 C px 12 -0.540659 2 C px + + Vector 50 Occ=0.000000D+00 E= 1.716783D+00 + MO Center= 8.5D-01, -3.2D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.732386 6 C s 15 -2.048084 2 C s + 26 -1.715649 6 C s 6 1.576352 1 C s + 45 -0.973784 10 C s 17 0.928492 2 C py + 32 0.765902 6 C py 37 -0.677834 8 H s + 2 -0.607757 1 C s 41 0.583443 10 C s + + Vector 51 Occ=0.000000D+00 E= 1.846737D+00 + MO Center= -1.3D-01, 1.5D-01, -2.3D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -3.459909 10 C s 15 3.413108 2 C s + 6 2.834112 1 C s 30 -2.189527 6 C s + 16 2.069017 2 C px 17 1.346599 2 C py + 11 -1.207379 2 C s 2 -1.176060 1 C s + 47 1.158681 10 C py 41 1.037722 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.061868D+00 + MO Center= -4.3D-01, -3.9D-01, -5.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.163711 1 C s 15 -3.774421 2 C s + 45 1.590280 10 C s 2 -1.486292 1 C s + 11 1.377167 2 C s 16 1.289895 2 C px + 30 -0.885855 6 C s 7 0.789659 1 C px + 26 0.700352 6 C s 47 -0.648316 10 C py center of mass -------------- - x = 0.05486792 y = -0.04707351 z = 0.02949264 + x = 0.05486564 y = -0.04707401 z = 0.02947636 moments of inertia (a.u.) ------------------ - 189.892774337198 -11.204645412906 5.818314990256 - -11.204645412906 214.208248530060 25.921026793633 - 5.818314990256 25.921026793633 368.239030760364 + 189.892836329314 -11.204877448150 5.818729534508 + -11.204877448150 214.206585748859 25.919508259262 + 5.818729534508 25.919508259262 368.238629925893 Multipole analysis of the density --------------------------------- @@ -29358,19 +46089,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.052708 -0.702989 -0.702989 1.353270 - 1 0 1 0 -0.300819 1.023867 1.023867 -2.348553 - 1 0 0 1 0.082735 -0.326264 -0.326264 0.735263 + 1 1 0 0 -0.052762 -0.702987 -0.702987 1.353212 + 1 0 1 0 -0.300577 1.023994 1.023994 -2.348566 + 1 0 0 1 0.082781 -0.326033 -0.326033 0.734848 - 2 2 0 0 -19.032170 -73.434427 -73.434427 127.836683 - 2 1 1 0 0.483419 -3.854204 -3.854204 8.191827 - 2 1 0 1 0.270814 2.111110 2.111110 -3.951406 - 2 0 2 0 -20.564639 -65.335760 -65.335760 110.106881 - 2 0 1 1 -0.489534 7.695465 7.695465 -15.880463 - 2 0 0 2 -20.556619 -18.329831 -18.329831 16.103043 + 2 2 0 0 -19.032111 -73.434045 -73.434045 127.835979 + 2 1 1 0 0.483470 -3.854280 -3.854280 8.192030 + 2 1 0 1 0.270978 2.111248 2.111248 -3.951518 + 2 0 2 0 -20.564204 -65.335587 -65.335587 110.106970 + 2 0 1 1 -0.489794 7.694984 7.694984 -15.879763 + 2 0 0 2 -20.556588 -18.329669 -18.329669 16.102750 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -29391,28 +46183,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.379004 -1.340804 0.276710 0.000217 -0.003975 -0.006152 - 2 C 0.085843 0.096243 0.105789 0.032030 -0.044328 -0.027251 - 3 H -2.819587 -2.273827 -1.500015 -0.000281 0.003432 0.006460 - 4 H -3.912926 -0.061446 0.712422 0.006462 -0.005096 -0.001221 - 5 H -2.311316 -2.792240 1.726429 -0.001186 0.004418 -0.005520 - 6 C 2.376622 -1.367930 0.185429 -0.006582 0.003686 0.063043 - 7 H 2.463558 -2.817652 1.677130 0.004362 0.013020 0.024995 - 8 H 4.120682 -0.273742 0.150150 0.002610 -0.002589 -0.000503 - 9 H 1.422858 -1.102709 -2.333293 -0.053243 0.055640 -0.045184 - 10 C 0.204154 2.566777 -0.414659 0.002773 -0.013799 -0.021716 - 11 H -1.370320 3.773000 -0.053282 0.013655 -0.007604 0.012651 - 12 H 2.034639 3.474342 -0.563890 -0.000815 -0.002807 0.000397 + 1 C -2.379003 -1.340806 0.276692 0.000216 -0.003977 -0.006156 + 2 C 0.085829 0.096257 0.105736 0.032023 -0.044314 -0.027260 + 3 H -2.819587 -2.273837 -1.500018 -0.000279 0.003435 0.006464 + 4 H -3.912913 -0.061448 0.712419 0.006462 -0.005095 -0.001220 + 5 H -2.311303 -2.792237 1.726437 -0.001188 0.004416 -0.005517 + 6 C 2.376609 -1.367950 0.185389 -0.006587 0.003685 0.063024 + 7 H 2.463555 -2.817621 1.677184 0.004364 0.013016 0.025001 + 8 H 4.120676 -0.273740 0.150146 0.002614 -0.002587 -0.000501 + 9 H 1.422842 -1.102691 -2.333264 -0.053239 0.055641 -0.045174 + 10 C 0.204166 2.566783 -0.414631 0.002776 -0.013805 -0.021711 + 11 H -1.370306 3.772977 -0.053288 0.013657 -0.007607 0.012653 + 12 H 2.034636 3.474325 -0.563884 -0.000819 -0.002808 0.000396 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.25682370200218 + neb: final energy -156.25682360538175 neb: running bead 5 NWChem DFT Module @@ -29422,6 +46214,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -29438,9 +46240,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -29469,7 +46271,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -29481,316 +46283,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 192.5 - Time prior to 1st pass: 192.5 + Time after variat. SCF: 34.3 + Time prior to 1st pass: 34.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.960D+05 #integrals = 8.889D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1940596512 -2.77D+02 4.44D-04 3.62D-04 193.1 - d= 0,ls=0.0,diis 2 -156.1941233219 -6.37D-05 1.57D-04 1.63D-05 193.4 - d= 0,ls=0.0,diis 3 -156.1941223193 1.00D-06 1.21D-04 2.79D-05 193.7 - d= 0,ls=0.0,diis 4 -156.1941250305 -2.71D-06 6.46D-05 7.22D-06 194.0 - d= 0,ls=0.0,diis 5 -156.1941262631 -1.23D-06 1.04D-05 3.84D-07 194.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1941263088 -4.57D-08 5.33D-06 5.69D-08 194.6 - d= 0,ls=0.0,diis 7 -156.1941263172 -8.47D-09 7.02D-06 1.28D-08 194.9 + d= 0,ls=0.0,diis 1 -156.1940615827 -2.77D+02 4.39D-04 3.64D-04 34.4 + d= 0,ls=0.0,diis 2 -156.1941247875 -6.32D-05 1.96D-04 2.00D-05 34.4 + d= 0,ls=0.0,diis 3 -156.1941201953 4.59D-06 1.66D-04 5.51D-05 34.4 + d= 0,ls=0.0,diis 4 -156.1941269484 -6.75D-06 6.66D-05 7.96D-06 34.5 + d= 0,ls=0.0,diis 5 -156.1941283248 -1.38D-06 1.10D-05 2.77D-07 34.5 + d= 0,ls=0.0,diis 6 -156.1941283561 -3.14D-08 5.36D-06 6.01D-08 34.6 - Total DFT energy = -156.194126317242 - One electron energy = -447.857978774878 - Coulomb energy = 195.151899806737 - Exchange-Corr. energy = -24.549601814271 - Nuclear repulsion energy = 121.061554465170 + Total DFT energy = -156.194128356143 + One electron energy = -447.858274138824 + Coulomb energy = 195.151966482393 + Exchange-Corr. energy = -24.549592015234 + Nuclear repulsion energy = 121.061771315522 - Numeric. integr. density = 31.999991042259 + Numeric. integr. density = 31.999991032040 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007739D+01 + Vector 1 Occ=2.000000D+00 E=-1.015993D+01 + MO Center= 7.4D-02, 3.5D-03, 3.5D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986561 2 C s 11 0.114777 2 C s + 15 -0.109284 2 C s 45 0.031420 10 C s + 30 0.026771 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012136D+01 + MO Center= -1.2D+00, -7.3D-01, 1.5D-01, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.984040 1 C s 2 0.112605 1 C s + 6 -0.095906 1 C s 25 -0.066959 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011823D+01 + MO Center= 1.3D+00, -7.3D-01, 2.1D-01, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.983442 6 C s 26 0.107698 6 C s + 30 -0.078675 6 C s 1 0.066480 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.007737D+01 MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985576 10 C s + 40 0.985576 10 C s 41 0.107455 10 C s + 45 -0.081564 10 C s - Vector 5 Occ=2.000000D+00 E=-8.382474D-01 + Vector 5 Occ=2.000000D+00 E=-8.382507D-01 MO Center= 1.4D-01, -8.2D-02, -4.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.450398 2 C s 6 0.195268 1 C s - 10 -0.176353 2 C s 30 0.172500 6 C s - 11 0.168873 2 C s + 15 0.450385 2 C s 6 0.195257 1 C s + 10 -0.176350 2 C s 30 0.172543 6 C s + 11 0.168869 2 C s 45 0.130329 10 C s + 26 0.104769 6 C s 25 -0.100408 6 C s + 41 0.094560 10 C s 2 0.091140 1 C s - Vector 6 Occ=2.000000D+00 E=-7.043553D-01 + Vector 6 Occ=2.000000D+00 E=-7.043582D-01 MO Center= -6.9D-01, -5.3D-01, 1.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.559439 1 C s 30 -0.223826 6 C s - 1 -0.185015 1 C s 2 0.175866 1 C s - 12 -0.159042 2 C px + 6 0.559433 1 C s 30 -0.223904 6 C s + 1 -0.185015 1 C s 2 0.175867 1 C s + 12 -0.159050 2 C px 45 -0.120567 10 C s + 19 0.110217 3 H s 21 0.110164 4 H s + 23 0.107840 5 H s 25 0.085790 6 C s - Vector 7 Occ=2.000000D+00 E=-6.637289D-01 + Vector 7 Occ=2.000000D+00 E=-6.637352D-01 MO Center= 4.7D-01, 3.1D-01, 3.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.397631 10 C s 30 0.391183 6 C s - 13 -0.205418 2 C py 41 -0.161535 10 C s - 40 0.158301 10 C s + 45 -0.397632 10 C s 30 0.391173 6 C s + 13 -0.205420 2 C py 41 -0.161545 10 C s + 40 0.158311 10 C s 26 0.140294 6 C s + 25 -0.139315 6 C s 49 -0.102390 11 H s + 34 0.100645 7 H s 12 0.085262 2 C px - Vector 8 Occ=2.000000D+00 E=-5.310816D-01 + Vector 8 Occ=2.000000D+00 E=-5.310912D-01 MO Center= 4.3D-01, 2.3D-02, 8.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.478406 2 C s 30 -0.313609 6 C s - 45 -0.295219 10 C s 6 -0.170209 1 C s - 27 -0.161605 6 C px + 15 0.478383 2 C s 30 -0.313599 6 C s + 45 -0.295217 10 C s 6 -0.170204 1 C s + 27 -0.161642 6 C px 43 -0.139647 10 C py + 3 0.134001 1 C px 36 -0.120301 8 H s + 34 -0.118342 7 H s 10 -0.106521 2 C s - Vector 9 Occ=2.000000D+00 E=-4.753264D-01 - MO Center= -2.2D-02, -2.8D-01, -9.7D-03, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-4.753312D-01 + MO Center= -2.2D-02, -2.8D-01, -9.6D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.175110 2 C px 3 0.161895 1 C px - 16 -0.161486 2 C px + 12 -0.175104 2 C px 3 0.161908 1 C px + 16 -0.161477 2 C px 42 -0.149785 10 C px + 28 -0.141490 6 C py 29 0.141523 6 C pz + 6 -0.138501 1 C s 14 0.137032 2 C pz + 19 -0.132384 3 H s 4 0.129674 1 C py - Vector 10 Occ=2.000000D+00 E=-4.494269D-01 + Vector 10 Occ=2.000000D+00 E=-4.494299D-01 MO Center= -3.7D-03, 7.0D-02, 8.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.206926 1 C py 27 0.199738 6 C px - 45 -0.190889 10 C s 13 0.189525 2 C py - 43 -0.190107 10 C py 17 0.154863 2 C py + 4 0.206937 1 C py 27 0.199749 6 C px + 45 -0.190909 10 C s 13 0.189500 2 C py + 43 -0.190106 10 C py 17 0.154841 2 C py + 8 0.147018 1 C py 51 -0.132122 12 H s + 36 0.129672 8 H s 21 0.127750 4 H s - Vector 11 Occ=2.000000D+00 E=-4.336646D-01 + Vector 11 Occ=2.000000D+00 E=-4.336667D-01 MO Center= -6.0D-01, -4.1D-01, 4.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.290040 1 C pz 9 0.222639 1 C pz - 19 -0.159482 3 H s + 5 0.290045 1 C pz 9 0.222638 1 C pz + 19 -0.159493 3 H s 20 -0.143417 3 H s + 28 0.141300 6 C py 23 0.130393 5 H s + 14 0.126816 2 C pz 12 0.120787 2 C px + 24 0.103993 5 H s 18 0.102683 2 C pz - Vector 12 Occ=2.000000D+00 E=-3.787310D-01 + Vector 12 Occ=2.000000D+00 E=-3.787331D-01 MO Center= -6.2D-01, -1.4D-01, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.249133 1 C py 13 -0.231002 2 C py - 43 0.227963 10 C py 8 0.203060 1 C py - 21 0.195667 4 H s 22 0.191116 4 H s - 17 -0.159779 2 C py + 4 0.249118 1 C py 13 -0.230998 2 C py + 43 0.227978 10 C py 8 0.203046 1 C py + 21 0.195663 4 H s 22 0.191112 4 H s + 17 -0.159780 2 C py 27 -0.146845 6 C px + 24 -0.132483 5 H s 23 -0.131803 5 H s - Vector 13 Occ=2.000000D+00 E=-3.710704D-01 + Vector 13 Occ=2.000000D+00 E=-3.710804D-01 MO Center= 4.7D-01, -5.7D-02, 1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.200242 10 C px 36 -0.169736 8 H s - 28 -0.163880 6 C py 34 0.158815 7 H s - 27 -0.156106 6 C px 29 0.156622 6 C pz - 37 -0.156550 8 H s + 42 0.200203 10 C px 36 -0.169758 8 H s + 28 -0.163891 6 C py 34 0.158818 7 H s + 27 -0.156140 6 C px 29 0.156597 6 C pz + 37 -0.156572 8 H s 49 -0.147234 11 H s + 3 -0.143658 1 C px 35 0.143600 7 H s - Vector 14 Occ=2.000000D+00 E=-3.516139D-01 - MO Center= 1.4D-01, 5.9D-02, -3.3D-02, r^2= 3.4D+00 + Vector 14 Occ=2.000000D+00 E=-3.516177D-01 + MO Center= 1.4D-01, 5.8D-02, -3.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.192986 10 C px 3 0.186338 1 C px - 52 0.168496 12 H s 39 -0.167039 9 H s - 46 0.156231 10 C px 51 0.150880 12 H s + 42 0.192844 10 C px 3 0.186163 1 C px + 52 0.168361 12 H s 39 -0.167292 9 H s + 46 0.156107 10 C px 51 0.150757 12 H s + 7 0.146475 1 C px 14 0.146649 2 C pz + 12 -0.141024 2 C px 28 0.137433 6 C py Vector 15 Occ=2.000000D+00 E=-3.487415D-01 - MO Center= 6.8D-02, 3.5D-02, -1.7D-01, r^2= 3.1D+00 + MO Center= 6.8D-02, 3.6D-02, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.199900 2 C px 39 -0.193374 9 H s - 28 0.177650 6 C py 14 0.164409 2 C pz - 5 -0.157103 1 C pz 20 0.155788 3 H s - 42 -0.154713 10 C px + 12 0.200064 2 C px 39 -0.193160 9 H s + 28 0.177475 6 C py 14 0.164223 2 C pz + 5 -0.156952 1 C pz 20 0.155771 3 H s + 42 -0.154963 10 C px 19 0.149086 3 H s + 18 0.145993 2 C pz 44 0.140077 10 C pz - Vector 16 Occ=2.000000D+00 E=-1.585175D-01 + Vector 16 Occ=2.000000D+00 E=-1.585235D-01 MO Center= 5.9D-01, 3.4D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.452937 10 C pz 33 -0.371216 6 C pz - 44 0.345956 10 C pz 29 -0.246382 6 C pz - 32 -0.213258 6 C py 28 -0.188605 6 C py - 39 0.174822 9 H s 18 0.156103 2 C pz + 48 0.452899 10 C pz 33 -0.371251 6 C pz + 44 0.345935 10 C pz 29 -0.246416 6 C pz + 32 -0.213288 6 C py 28 -0.188627 6 C py + 39 0.174742 9 H s 18 0.156142 2 C pz + 30 0.118619 6 C s 14 0.096710 2 C pz - Vector 17 Occ=0.000000D+00 E=-4.394987D-02 + Vector 17 Occ=0.000000D+00 E=-4.395014D-02 MO Center= 7.4D-01, -3.7D-01, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.894620 9 H s 33 0.396115 6 C pz - 30 -0.390549 6 C s 38 0.268398 9 H s - 29 0.266417 6 C pz 45 -0.203996 10 C s - 32 0.195283 6 C py 48 0.183414 10 C pz - 18 0.158474 2 C pz 20 0.153591 3 H s + 39 0.894573 9 H s 33 0.396083 6 C pz + 30 -0.390619 6 C s 38 0.268397 9 H s + 29 0.266410 6 C pz 45 -0.204044 10 C s + 32 0.195297 6 C py 48 0.183574 10 C pz + 18 0.158345 2 C pz 20 0.153537 3 H s - Vector 18 Occ=0.000000D+00 E= 3.111424D-02 + Vector 18 Occ=0.000000D+00 E= 3.112404D-02 MO Center= 9.2D-02, 1.7D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.753736 2 C pz 48 -0.474158 10 C pz - 39 0.464232 9 H s 20 0.432523 3 H s - 14 0.393815 2 C pz 15 -0.301557 2 C s - 30 0.271858 6 C s 45 0.266782 10 C s - 44 -0.236375 10 C pz 33 -0.195114 6 C pz + 18 0.753785 2 C pz 48 -0.474159 10 C pz + 39 0.464495 9 H s 20 0.432576 3 H s + 14 0.393820 2 C pz 15 -0.301664 2 C s + 30 0.271805 6 C s 45 0.266698 10 C s + 44 -0.236361 10 C pz 33 -0.194976 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.320001D-01 + Vector 19 Occ=0.000000D+00 E= 1.319969D-01 MO Center= -3.0D-01, -2.9D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.531408 1 C s 24 -0.881324 5 H s - 22 -0.862527 4 H s 37 -0.740133 8 H s - 30 0.672482 6 C s 52 -0.623547 12 H s - 20 -0.552118 3 H s 45 0.541218 10 C s - 31 0.479952 6 C px 35 -0.474421 7 H s + 6 1.531252 1 C s 24 -0.881349 5 H s + 22 -0.862390 4 H s 37 -0.740300 8 H s + 30 0.672690 6 C s 52 -0.623477 12 H s + 20 -0.552018 3 H s 45 0.541106 10 C s + 31 0.480033 6 C px 35 -0.474588 7 H s - Vector 20 Occ=0.000000D+00 E= 1.644546D-01 - MO Center= -9.8D-02, -8.1D-01, 5.4D-01, r^2= 4.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.644438D-01 + MO Center= -9.6D-02, -8.1D-01, 5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.049476 5 H s 35 0.978666 7 H s - 8 0.927544 1 C py 22 -0.840268 4 H s - 37 -0.766090 8 H s 32 0.650525 6 C py - 33 -0.487649 6 C pz 4 0.251392 1 C py - 9 -0.252353 1 C pz 15 -0.249527 2 C s + 24 1.048911 5 H s 35 0.979118 7 H s + 8 0.927233 1 C py 22 -0.839698 4 H s + 37 -0.766459 8 H s 32 0.650711 6 C py + 33 -0.487862 6 C pz 4 0.251315 1 C py + 9 -0.252262 1 C pz 15 -0.249715 2 C s - Vector 21 Occ=0.000000D+00 E= 1.700253D-01 + Vector 21 Occ=0.000000D+00 E= 1.700258D-01 MO Center= -3.3D-01, 3.6D-01, 1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.891196 4 H s 50 0.887967 11 H s - 7 0.875165 1 C px 52 -0.823882 12 H s - 46 0.725813 10 C px 24 -0.571322 5 H s - 37 -0.520739 8 H s 35 0.437368 7 H s - 15 -0.382199 2 C s 31 0.378790 6 C px + 22 0.891810 4 H s 50 0.887952 11 H s + 7 0.875244 1 C px 52 -0.823545 12 H s + 46 0.725638 10 C px 24 -0.572062 5 H s + 37 -0.520257 8 H s 35 0.436930 7 H s + 15 -0.382026 2 C s 31 0.378659 6 C px - Vector 22 Occ=0.000000D+00 E= 1.828325D-01 - MO Center= -1.7D-01, -6.7D-01, -3.7D-02, r^2= 5.9D+00 + Vector 22 Occ=0.000000D+00 E= 1.828261D-01 + MO Center= -1.7D-01, -6.7D-01, -3.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.793927 1 C s 20 -1.166273 3 H s - 30 -1.054081 6 C s 35 0.881728 7 H s - 37 0.678158 8 H s 24 -0.579201 5 H s - 15 -0.538607 2 C s 45 -0.529458 10 C s - 50 0.456949 11 H s 22 -0.454108 4 H s + 6 1.793966 1 C s 20 -1.165908 3 H s + 30 -1.054728 6 C s 35 0.881951 7 H s + 37 0.678612 8 H s 24 -0.579631 5 H s + 15 -0.538189 2 C s 45 -0.528943 10 C s + 22 -0.454349 4 H s 50 0.456431 11 H s - Vector 23 Occ=0.000000D+00 E= 2.051373D-01 - MO Center= -2.8D-01, -7.5D-01, 1.2D-02, r^2= 5.5D+00 + Vector 23 Occ=0.000000D+00 E= 2.051329D-01 + MO Center= -2.8D-01, -7.4D-01, 1.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.428804 6 C s 20 -1.228781 3 H s - 9 -1.060386 1 C pz 15 -0.795118 2 C s - 37 -0.748317 8 H s 35 -0.739490 7 H s - 24 0.705800 5 H s 22 0.643077 4 H s - 45 -0.382727 10 C s 50 0.343342 11 H s + 30 1.428835 6 C s 20 -1.228849 3 H s + 9 -1.060155 1 C pz 15 -0.795535 2 C s + 37 -0.748242 8 H s 35 -0.739350 7 H s + 24 0.705285 5 H s 22 0.642480 4 H s + 45 -0.384210 10 C s 50 0.344325 11 H s - Vector 24 Occ=0.000000D+00 E= 2.111396D-01 - MO Center= -2.0D-02, 8.8D-01, -3.0D-02, r^2= 5.6D+00 + Vector 24 Occ=0.000000D+00 E= 2.111449D-01 + MO Center= -2.2D-02, 8.8D-01, -3.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.855680 10 C s 52 -1.091027 12 H s - 50 -1.071848 11 H s 30 -0.837464 6 C s - 20 -0.657137 3 H s 9 -0.642938 1 C pz - 22 0.588569 4 H s 37 0.515436 8 H s - 24 0.477229 5 H s 35 0.433316 7 H s + 45 1.855562 10 C s 52 -1.091016 12 H s + 50 -1.071669 11 H s 30 -0.836300 6 C s + 20 -0.657839 3 H s 9 -0.643561 1 C pz + 22 0.589040 4 H s 37 0.514740 8 H s + 24 0.477684 5 H s 35 0.432618 7 H s - Vector 25 Occ=0.000000D+00 E= 2.508757D-01 + Vector 25 Occ=0.000000D+00 E= 2.508693D-01 MO Center= 3.2D-01, 2.2D-02, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.096092 2 C s 35 1.029195 7 H s - 37 -1.005898 8 H s 8 -0.872290 1 C py - 52 0.817816 12 H s 22 0.760332 4 H s - 32 0.755772 6 C py 50 -0.741983 11 H s - 6 -0.644021 1 C s 46 -0.641048 10 C px + 15 1.096765 2 C s 35 1.028939 7 H s + 37 -1.005793 8 H s 8 -0.872438 1 C py + 52 0.817872 12 H s 22 0.760330 4 H s + 32 0.755569 6 C py 50 -0.741773 11 H s + 6 -0.644448 1 C s 46 -0.640938 10 C px - Vector 26 Occ=0.000000D+00 E= 2.574190D-01 + Vector 26 Occ=0.000000D+00 E= 2.574208D-01 MO Center= -3.9D-01, 9.2D-02, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.635329 2 C s 7 -1.093734 1 C px - 6 -1.054610 1 C s 50 1.007845 11 H s - 30 -0.845227 6 C s 45 -0.783463 10 C s - 46 0.780992 10 C px 31 0.727169 6 C px - 52 -0.489287 12 H s 17 -0.469852 2 C py + 15 2.635075 2 C s 7 -1.093623 1 C px + 6 -1.054293 1 C s 50 1.008142 11 H s + 30 -0.845322 6 C s 45 -0.783507 10 C s + 46 0.781094 10 C px 31 0.727161 6 C px + 52 -0.489360 12 H s 17 -0.469868 2 C py - Vector 27 Occ=0.000000D+00 E= 3.659579D-01 + Vector 27 Occ=0.000000D+00 E= 3.659558D-01 MO Center= 5.2D-01, 2.2D-02, 5.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.498178 2 C px 15 1.844627 2 C s - 30 -1.696618 6 C s 32 -1.370665 6 C py - 46 -1.190590 10 C px 31 1.109482 6 C px - 45 -1.053405 10 C s 47 0.972095 10 C py - 6 0.963640 1 C s 7 0.914905 1 C px + 16 2.498296 2 C px 15 1.844284 2 C s + 30 -1.696665 6 C s 32 -1.370588 6 C py + 46 -1.190786 10 C px 31 1.109614 6 C px + 45 -1.053067 10 C s 47 0.971786 10 C py + 6 0.963672 1 C s 7 0.914889 1 C px - Vector 28 Occ=0.000000D+00 E= 4.200989D-01 + Vector 28 Occ=0.000000D+00 E= 4.201065D-01 MO Center= 2.9D-01, 6.8D-01, -1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.856548 2 C py 45 -2.302898 10 C s - 47 2.305645 10 C py 31 -1.517596 6 C px - 15 1.136296 2 C s 30 1.079968 6 C s - 37 0.828289 8 H s 16 -0.745406 2 C px - 18 -0.735397 2 C pz 52 -0.662988 12 H s + 17 2.856678 2 C py 45 -2.303145 10 C s + 47 2.305902 10 C py 31 -1.517341 6 C px + 15 1.136831 2 C s 30 1.079686 6 C s + 37 0.828239 8 H s 16 -0.745038 2 C px + 18 -0.735362 2 C pz 52 -0.662924 12 H s - Vector 29 Occ=0.000000D+00 E= 6.467060D-01 + Vector 29 Occ=0.000000D+00 E= 6.467002D-01 MO Center= -2.6D-01, -4.7D-01, 1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.562299 1 C py 31 0.506860 6 C px - 27 -0.467833 6 C px 7 -0.450720 1 C px - 21 -0.390946 4 H s 4 -0.378287 1 C py - 3 0.355859 1 C px 43 0.348776 10 C py - 23 0.340544 5 H s 47 -0.285846 10 C py + 8 0.562228 1 C py 31 0.506972 6 C px + 27 -0.467892 6 C px 7 -0.450790 1 C px + 21 -0.390938 4 H s 4 -0.378241 1 C py + 3 0.355928 1 C px 43 0.348731 10 C py + 23 0.340513 5 H s 47 -0.285809 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.714558D-01 + MO Center= -4.4D-01, -2.9D-01, -7.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.722268 1 C px 32 -0.631491 6 C py + 9 -0.603277 1 C pz 46 -0.580091 10 C px + 3 -0.519411 1 C px 8 0.399022 1 C py + 28 0.398157 6 C py 39 0.386990 9 H s + 42 0.362126 10 C px 16 0.355681 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.106528D-01 + MO Center= -5.4D-01, -3.6D-01, 2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.776957 1 C px 9 0.619168 1 C pz + 8 0.604874 1 C py 15 -0.565791 2 C s + 3 -0.473397 1 C px 19 0.391682 3 H s + 4 -0.376011 1 C py 14 -0.352215 2 C pz + 31 -0.350317 6 C px 17 0.346099 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.425188D-01 + MO Center= 4.1D-01, -2.3D-01, -6.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.877633 9 H s 31 0.723411 6 C px + 18 0.577528 2 C pz 14 -0.530539 2 C pz + 9 0.438822 1 C pz 27 -0.426264 6 C px + 47 0.412837 10 C py 15 0.410334 2 C s + 38 -0.387933 9 H s 43 -0.362557 10 C py + + Vector 33 Occ=0.000000D+00 E= 7.713727D-01 + MO Center= 6.1D-01, -3.1D-01, -1.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.733482 1 C pz 39 -0.719694 9 H s + 33 -0.677913 6 C pz 29 0.612261 6 C pz + 38 0.446677 9 H s 28 0.417461 6 C py + 32 -0.412354 6 C py 18 -0.379322 2 C pz + 51 0.321966 12 H s 19 0.310270 3 H s + + Vector 34 Occ=0.000000D+00 E= 7.934926D-01 + MO Center= 3.4D-01, 3.2D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.733680 2 C py 44 -0.712124 10 C pz + 9 -0.551347 1 C pz 48 0.549403 10 C pz + 33 -0.463262 6 C pz 8 -0.436897 1 C py + 29 0.398916 6 C pz 45 -0.355681 10 C s + 7 0.329423 1 C px 36 -0.308503 8 H s + + Vector 35 Occ=0.000000D+00 E= 8.017109D-01 + MO Center= 5.6D-01, 5.0D-01, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.918167 10 C pz 33 0.813566 6 C pz + 18 -0.792462 2 C pz 44 -0.673750 10 C pz + 17 -0.624327 2 C py 29 -0.499145 6 C pz + 15 0.421451 2 C s 14 0.401774 2 C pz + 47 0.332380 10 C py 43 -0.316273 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.466980D-01 + MO Center= 3.5D-01, 2.3D-01, 1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.085874 2 C px 31 0.802535 6 C px + 17 -0.601032 2 C py 47 -0.589445 10 C py + 12 -0.581504 2 C px 49 0.491493 11 H s + 7 0.430603 1 C px 33 0.410779 6 C pz + 13 0.398555 2 C py 34 -0.385003 7 H s + + Vector 37 Occ=0.000000D+00 E= 8.605832D-01 + MO Center= -1.3D-01, 3.2D-01, 5.9D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.967226 2 C px 47 0.844092 10 C py + 7 0.721334 1 C px 17 0.619927 2 C py + 18 -0.572616 2 C pz 8 0.507813 1 C py + 12 -0.496553 2 C px 13 -0.472508 2 C py + 43 -0.466958 10 C py 51 -0.453065 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.230460D-01 + MO Center= -1.4D-01, -3.8D-01, -8.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.162941 2 C px 17 -1.088688 2 C py + 8 0.980839 1 C py 9 -0.921988 1 C pz + 30 -0.885246 6 C s 45 0.872923 10 C s + 24 0.747968 5 H s 18 0.737904 2 C pz + 46 -0.657790 10 C px 7 -0.632970 1 C px + + Vector 39 Occ=0.000000D+00 E= 9.546537D-01 + MO Center= -1.6D-01, -1.7D-01, -1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.657099 2 C py 8 -1.228054 1 C py + 45 -1.093377 10 C s 22 0.773456 4 H s + 30 0.733605 6 C s 7 0.669654 1 C px + 39 -0.597821 9 H s 4 0.568424 1 C py + 24 -0.567330 5 H s 32 -0.536388 6 C py + + Vector 40 Occ=0.000000D+00 E= 1.003597D+00 + MO Center= 2.6D-01, -2.4D-01, 1.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.147087 2 C px 32 -1.089787 6 C py + 37 0.969175 8 H s 8 0.789979 1 C py + 20 0.791089 3 H s 35 -0.789504 7 H s + 9 0.753950 1 C pz 46 -0.746140 10 C px + 6 0.713543 1 C s 52 0.690093 12 H s + + Vector 41 Occ=0.000000D+00 E= 1.045133D+00 + MO Center= -1.6D-01, -6.0D-01, -8.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.035691 3 H s 32 1.011235 6 C py + 35 0.964499 7 H s 16 -0.845965 2 C px + 46 0.738947 10 C px 6 -0.687823 1 C s + 9 0.687879 1 C pz 19 -0.682121 3 H s + 37 -0.571102 8 H s 50 0.554174 11 H s + + Vector 42 Occ=0.000000D+00 E= 1.067589D+00 + MO Center= -3.1D-01, 1.1D-01, 1.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.521512 10 C px 50 1.106521 11 H s + 24 1.049642 5 H s 52 -0.950618 12 H s + 42 -0.686785 10 C px 35 -0.624081 7 H s + 23 -0.617917 5 H s 16 -0.591586 2 C px + 8 0.563142 1 C py 37 0.528776 8 H s + + Vector 43 Occ=0.000000D+00 E= 1.085356D+00 + MO Center= -3.4D-01, -1.2D-01, 3.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.859652 12 H s 46 0.829834 10 C px + 23 0.676806 5 H s 20 0.666268 3 H s + 50 0.663105 11 H s 32 -0.636553 6 C py + 24 -0.588512 5 H s 37 0.556608 8 H s + 31 -0.551332 6 C px 18 0.509841 2 C pz + + Vector 44 Occ=0.000000D+00 E= 1.091859D+00 + MO Center= -1.2D+00, -2.1D-01, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.984641 4 H s 46 -0.916653 10 C px + 22 -0.892250 4 H s 17 0.625192 2 C py + 23 -0.485170 5 H s 45 -0.433436 10 C s + 42 0.363905 10 C px 8 -0.360116 1 C py + 32 0.354090 6 C py 52 0.354828 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.134732D+00 + MO Center= 1.3D+00, 3.3D-01, 2.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.218558 10 C py 17 1.059204 2 C py + 37 1.021390 8 H s 31 -1.007465 6 C px + 16 -0.970967 2 C px 32 0.851064 6 C py + 36 -0.815542 8 H s 52 -0.802369 12 H s + 35 0.726331 7 H s 50 -0.690827 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.146985D+00 + MO Center= -4.3D-01, -3.0D-01, 1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.038674 2 C px 7 0.922529 1 C px + 22 0.837948 4 H s 47 0.705327 10 C py + 24 0.693793 5 H s 31 0.667807 6 C px + 50 -0.581884 11 H s 9 -0.569908 1 C pz + 35 -0.520594 7 H s 15 0.514415 2 C s + + Vector 47 Occ=0.000000D+00 E= 1.219085D+00 + MO Center= 3.6D-01, -1.8D-01, 2.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.261677 2 C py 45 -1.861077 10 C s + 31 -1.190933 6 C px 30 1.111042 6 C s + 47 1.038632 10 C py 32 -0.900270 6 C py + 46 0.845671 10 C px 18 -0.791893 2 C pz + 13 -0.680101 2 C py 34 -0.648111 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.471323D+00 + MO Center= -6.1D-02, 2.5D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.584932 2 C px 46 -1.953371 10 C px + 30 -1.797252 6 C s 6 1.425059 1 C s + 32 -0.941480 6 C py 17 0.888502 2 C py + 45 -0.869482 10 C s 12 -0.687915 2 C px + 7 0.679477 1 C px 8 0.679506 1 C py + + Vector 49 Occ=0.000000D+00 E= 1.507060D+00 + MO Center= 2.2D-01, 4.2D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.279535 10 C s 6 1.603309 1 C s + 41 -1.256766 10 C s 16 1.025757 2 C px + 26 -0.911519 6 C s 30 0.783802 6 C s + 50 -0.741276 11 H s 2 -0.647490 1 C s + 46 -0.637045 10 C px 17 -0.599549 2 C py + + Vector 50 Occ=0.000000D+00 E= 1.663356D+00 + MO Center= 8.8D-01, 2.6D-02, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.721262 6 C s 45 -2.580128 10 C s + 17 1.578085 2 C py 26 -1.579196 6 C s + 41 1.121924 10 C s 16 -1.004589 2 C px + 15 -0.760566 2 C s 31 -0.705839 6 C px + 47 0.575170 10 C py 18 -0.557719 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.879609D+00 + MO Center= -4.2D-01, -2.1D-01, 1.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.109822 1 C s 45 -2.800768 10 C s + 16 2.651868 2 C px 30 -2.494451 6 C s + 15 2.229064 2 C s 2 -1.574429 1 C s + 17 1.370231 2 C py 47 0.945022 10 C py + 41 0.816445 10 C s 32 -0.793053 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.098575D+00 + MO Center= -2.3D-01, -2.0D-01, -1.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.215776 2 C s 6 -3.168409 1 C s + 45 -2.066903 10 C s 11 -1.839671 2 C s + 30 -1.178243 6 C s 2 1.154811 1 C s + 47 0.767601 10 C py 7 -0.654467 1 C px + 38 -0.523623 9 H s 18 -0.511876 2 C pz center of mass -------------- - x = 0.08140728 y = -0.08594861 z = 0.03402301 + x = 0.08140922 y = -0.08595045 z = 0.03400375 moments of inertia (a.u.) ------------------ - 191.110894911190 -13.476831238344 -0.616653775177 - -13.476831238344 218.456109272592 36.339312944388 - -0.616653775177 36.339312944388 364.628194230647 + 191.110649444069 -13.477014787484 -0.616288381570 + -13.477014787484 218.454628038912 36.337938145411 + -0.616288381570 36.337938145411 364.628289455057 Multipole analysis of the density --------------------------------- @@ -29799,19 +46858,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.219784 -1.124919 -1.124919 2.030054 - 1 0 1 0 -0.340450 1.499731 1.499731 -3.339912 - 1 0 0 1 -0.004507 -0.427650 -0.427650 0.850793 + 1 1 0 0 -0.220298 -1.125201 -1.125201 2.030104 + 1 0 1 0 -0.339596 1.500182 1.500182 -3.339959 + 1 0 0 1 -0.004932 -0.427617 -0.427617 0.850302 - 2 2 0 0 -19.451728 -73.366111 -73.366111 127.280493 - 2 1 1 0 0.846942 -4.481848 -4.481848 9.810637 - 2 1 0 1 -0.070970 0.025934 0.025934 -0.122837 - 2 0 2 0 -21.136913 -64.602243 -64.602243 108.067572 - 2 0 1 1 -0.123688 11.057352 11.057352 -22.238392 - 2 0 0 2 -20.218115 -19.616893 -19.616893 19.015671 + 2 2 0 0 -19.452982 -73.366529 -73.366529 127.280075 + 2 1 1 0 0.847963 -4.481406 -4.481406 9.810774 + 2 1 0 1 -0.071213 0.025861 0.025861 -0.122936 + 2 0 2 0 -21.136424 -64.602067 -64.602067 108.067710 + 2 0 1 1 -0.124000 11.056867 11.056867 -22.237735 + 2 0 0 2 -20.217255 -19.616215 -19.616215 19.015175 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -29832,28 +46952,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.357924 -1.384855 0.286284 0.001650 -0.002249 -0.005048 - 2 C 0.139628 0.006837 0.066101 0.025994 -0.028394 0.012324 - 3 H -2.843147 -2.241080 -1.509009 0.002273 0.004380 0.006250 - 4 H -3.865711 -0.101388 0.796661 0.004953 -0.006128 -0.001771 - 5 H -2.281150 -2.881816 1.683858 -0.002366 0.004479 -0.005691 - 6 C 2.408982 -1.374878 0.393788 -0.030301 0.020187 0.029097 - 7 H 2.446690 -2.866225 1.793362 0.002302 0.015461 0.013226 - 8 H 4.142390 -0.289211 0.302292 -0.000652 -0.001682 -0.001100 - 9 H 1.126164 -0.619886 -2.465862 -0.021737 0.028744 -0.046695 - 10 C 0.232284 2.508911 -0.569799 0.004431 -0.025831 -0.013658 - 11 H -1.308077 3.730952 -0.124149 0.014591 -0.005844 0.013040 - 12 H 2.075073 3.392651 -0.684609 -0.001138 -0.003123 0.000025 + 1 C -2.357924 -1.384855 0.286266 0.001645 -0.002250 -0.005048 + 2 C 0.139627 0.006837 0.066028 0.025996 -0.028401 0.012327 + 3 H -2.843145 -2.241087 -1.509011 0.002275 0.004383 0.006250 + 4 H -3.865702 -0.101385 0.796657 0.004951 -0.006125 -0.001771 + 5 H -2.281139 -2.881812 1.683868 -0.002367 0.004479 -0.005690 + 6 C 2.408976 -1.374896 0.393752 -0.030295 0.020194 0.029108 + 7 H 2.446684 -2.866206 1.793412 0.002301 0.015459 0.013211 + 8 H 4.142389 -0.289202 0.302287 -0.000657 -0.001683 -0.001103 + 9 H 1.126137 -0.619866 -2.465821 -0.021727 0.028729 -0.046693 + 10 C 0.232301 2.508919 -0.569770 0.004429 -0.025819 -0.013668 + 11 H -1.308067 3.730929 -0.124151 0.014590 -0.005842 0.013049 + 12 H 2.075065 3.392636 -0.684600 -0.001142 -0.003124 0.000027 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.19412631724208 + neb: final energy -156.19412835614347 neb: running bead 6 NWChem DFT Module @@ -29863,6 +46983,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -29879,9 +47009,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -29910,7 +47040,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -29922,316 +47052,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 195.6 - Time prior to 1st pass: 195.6 + Time after variat. SCF: 34.8 + Time prior to 1st pass: 34.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.960D+05 #integrals = 8.910D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1937912197 -2.77D+02 4.44D-04 3.60D-04 196.4 - d= 0,ls=0.0,diis 2 -156.1938546102 -6.34D-05 1.54D-04 1.57D-05 196.7 - d= 0,ls=0.0,diis 3 -156.1938539917 6.18D-07 1.14D-04 2.50D-05 197.1 - d= 0,ls=0.0,diis 4 -156.1938563605 -2.37D-06 6.32D-05 6.71D-06 197.4 - d= 0,ls=0.0,diis 5 -156.1938575021 -1.14D-06 1.05D-05 4.21D-07 197.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1938575532 -5.11D-08 5.49D-06 5.86D-08 197.9 - d= 0,ls=0.0,diis 7 -156.1938575620 -8.81D-09 7.10D-06 1.31D-08 198.2 + d= 0,ls=0.0,diis 1 -156.1937924204 -2.77D+02 4.38D-04 3.63D-04 34.9 + d= 0,ls=0.0,diis 2 -156.1938554432 -6.30D-05 1.93D-04 1.93D-05 34.9 + d= 0,ls=0.0,diis 3 -156.1938512576 4.19D-06 1.62D-04 5.19D-05 34.9 + d= 0,ls=0.0,diis 4 -156.1938575291 -6.27D-06 6.71D-05 8.01D-06 35.0 + d= 0,ls=0.0,diis 5 -156.1938589159 -1.39D-06 1.12D-05 2.88D-07 35.0 + d= 0,ls=0.0,diis 6 -156.1938589488 -3.29D-08 5.52D-06 6.25D-08 35.1 - Total DFT energy = -156.193857562024 - One electron energy = -447.852210807547 - Coulomb energy = 195.148811213881 - Exchange-Corr. energy = -24.549498730459 - Nuclear repulsion energy = 121.059040762102 + Total DFT energy = -156.193858948796 + One electron energy = -447.852645584078 + Coulomb energy = 195.148956445885 + Exchange-Corr. energy = -24.549489698937 + Nuclear repulsion energy = 121.059319888333 - Numeric. integr. density = 31.999989273343 + Numeric. integr. density = 31.999989269388 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007750D+01 + Vector 1 Occ=2.000000D+00 E=-1.016017D+01 + MO Center= 1.1D-01, -5.7D-02, 5.3D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986565 2 C s 11 0.114788 2 C s + 15 -0.109324 2 C s 30 0.031420 6 C s + 45 0.026812 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012142D+01 + MO Center= -1.2D+00, -7.5D-01, 1.6D-01, r^2= 5.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.984520 1 C s 2 0.112645 1 C s + 6 -0.095897 1 C s 40 -0.059440 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011790D+01 + MO Center= 1.4D-01, 1.3D+00, -4.0D-01, r^2= 5.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983924 10 C s 41 0.107755 10 C s + 45 -0.078738 10 C s 1 0.058958 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.007748D+01 MO Center= 1.3D+00, -7.2D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985576 6 C s + 25 0.985576 6 C s 26 0.107457 6 C s + 30 -0.081555 6 C s - Vector 5 Occ=2.000000D+00 E=-8.383063D-01 - MO Center= 9.3D-02, -3.1D-03, -6.4D-02, r^2= 1.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.383092D-01 + MO Center= 9.3D-02, -3.0D-03, -6.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.450794 2 C s 6 0.195414 1 C s - 10 -0.176402 2 C s 45 0.171818 10 C s - 11 0.168906 2 C s + 15 0.450779 2 C s 6 0.195405 1 C s + 10 -0.176399 2 C s 45 0.171862 10 C s + 11 0.168902 2 C s 30 0.130410 6 C s + 41 0.104654 10 C s 40 -0.100260 10 C s + 26 0.094581 6 C s 2 0.091168 1 C s - Vector 6 Occ=2.000000D+00 E=-7.043839D-01 + Vector 6 Occ=2.000000D+00 E=-7.043869D-01 MO Center= -7.6D-01, -4.1D-01, 6.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.559501 1 C s 45 -0.222668 10 C s - 1 -0.185043 1 C s 2 0.175898 1 C s + 6 0.559495 1 C s 45 -0.222752 10 C s + 1 -0.185043 1 C s 2 0.175899 1 C s + 12 -0.141388 2 C px 30 -0.121433 6 C s + 19 0.110244 3 H s 23 0.110129 5 H s + 21 0.107925 4 H s 13 -0.092582 2 C py - Vector 7 Occ=2.000000D+00 E=-6.637018D-01 + Vector 7 Occ=2.000000D+00 E=-6.637080D-01 MO Center= 5.7D-01, 1.4D-01, 9.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.397414 6 C s 45 -0.391510 10 C s - 13 -0.176306 2 C py 26 0.161353 6 C s - 25 -0.158137 6 C s + 30 0.397414 6 C s 45 -0.391501 10 C s + 13 -0.176276 2 C py 26 0.161363 6 C s + 25 -0.158147 6 C s 41 -0.140541 10 C s + 40 0.139554 10 C s 12 0.129024 2 C px + 34 0.102390 7 H s 49 -0.100694 11 H s - Vector 8 Occ=2.000000D+00 E=-5.310762D-01 + Vector 8 Occ=2.000000D+00 E=-5.310853D-01 MO Center= 3.1D-01, 2.4D-01, 1.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.478643 2 C s 45 -0.313897 10 C s - 30 -0.295423 6 C s 43 -0.189268 10 C py - 6 -0.170182 1 C s + 15 0.478621 2 C s 45 -0.313882 10 C s + 30 -0.295423 6 C s 43 -0.189317 10 C py + 6 -0.170178 1 C s 3 0.125741 1 C px + 51 -0.120284 12 H s 49 -0.118116 11 H s + 27 -0.114960 6 C px 10 -0.106511 2 C s - Vector 9 Occ=2.000000D+00 E=-4.753386D-01 + Vector 9 Occ=2.000000D+00 E=-4.753433D-01 MO Center= -1.6D-01, -3.8D-02, -8.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.174529 10 C px 3 0.169242 1 C px - 12 -0.161916 2 C px 16 -0.160145 2 C px + 42 -0.174585 10 C px 3 0.169244 1 C px + 12 -0.161911 2 C px 16 -0.160145 2 C px + 14 0.144423 2 C pz 6 -0.138527 1 C s + 19 -0.132545 3 H s 49 0.125908 11 H s + 4 0.116993 1 C py 15 0.115564 2 C s - Vector 10 Occ=2.000000D+00 E=-4.494359D-01 + Vector 10 Occ=2.000000D+00 E=-4.494391D-01 MO Center= 1.1D-01, -1.3D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.209260 6 C px 4 0.200747 1 C py - 30 0.190767 6 C s 13 0.182434 2 C py - 43 -0.150860 10 C py + 27 0.209268 6 C px 4 0.200715 1 C py + 30 0.190787 6 C s 13 0.182462 2 C py + 43 -0.150869 10 C py 8 0.143016 1 C py + 17 0.141952 2 C py 36 0.131904 8 H s + 42 -0.130145 10 C px 51 -0.129719 12 H s - Vector 11 Occ=2.000000D+00 E=-4.337283D-01 + Vector 11 Occ=2.000000D+00 E=-4.337300D-01 MO Center= -6.0D-01, -4.1D-01, 4.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.274146 1 C pz 9 0.211581 1 C pz - 19 -0.159281 3 H s + 5 0.274165 1 C pz 9 0.211593 1 C pz + 19 -0.159293 3 H s 28 0.145933 6 C py + 20 -0.143276 3 H s 21 0.131722 4 H s + 14 0.119577 2 C pz 13 0.113570 2 C py + 12 0.107490 2 C px 22 0.105104 4 H s - Vector 12 Occ=2.000000D+00 E=-3.787093D-01 + Vector 12 Occ=2.000000D+00 E=-3.787104D-01 MO Center= -4.2D-01, -5.1D-01, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.198374 1 C py 23 -0.196723 5 H s - 24 -0.192031 5 H s 27 -0.188946 6 C px - 43 0.181037 10 C py 13 -0.172713 2 C py - 8 0.167019 1 C py 5 -0.155078 1 C pz + 4 0.198386 1 C py 23 -0.196723 5 H s + 24 -0.192030 5 H s 27 -0.188932 6 C px + 43 0.181038 10 C py 13 -0.172710 2 C py + 8 0.167030 1 C py 5 -0.155071 1 C pz + 12 0.142375 2 C px 21 0.131928 4 H s - Vector 13 Occ=2.000000D+00 E=-3.709170D-01 + Vector 13 Occ=2.000000D+00 E=-3.709272D-01 MO Center= 2.7D-01, 3.2D-01, 6.3D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.255783 10 C px 28 -0.207473 6 C py - 46 0.197660 10 C px 4 0.184161 1 C py - 51 0.169609 12 H s 49 -0.160409 11 H s - 52 0.156214 12 H s + 42 0.255813 10 C px 28 -0.207442 6 C py + 46 0.197689 10 C px 4 0.184206 1 C py + 51 0.169636 12 H s 49 -0.160422 11 H s + 52 0.156243 12 H s 34 0.148481 7 H s + 50 -0.145553 11 H s 8 0.144312 1 C py - Vector 14 Occ=2.000000D+00 E=-3.516742D-01 - MO Center= 1.9D-01, -4.7D-02, -8.7D-03, r^2= 3.4D+00 + Vector 14 Occ=2.000000D+00 E=-3.516775D-01 + MO Center= 1.9D-01, -4.7D-02, -9.2D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.220288 1 C px 12 -0.194246 2 C px - 7 0.176009 1 C px 39 -0.171821 9 H s - 27 0.168170 6 C px 37 0.165825 8 H s - 42 0.157160 10 C px + 3 0.220158 1 C px 12 -0.194093 2 C px + 7 0.175914 1 C px 39 -0.172086 9 H s + 27 0.168042 6 C px 37 0.165687 8 H s + 42 0.157120 10 C px 36 0.148226 8 H s + 16 -0.136194 2 C px 6 0.134127 1 C s - Vector 15 Occ=2.000000D+00 E=-3.489724D-01 - MO Center= 1.9D-01, -1.7D-01, -1.1D-01, r^2= 3.1D+00 + Vector 15 Occ=2.000000D+00 E=-3.489720D-01 + MO Center= 1.9D-01, -1.8D-01, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.217482 2 C py 39 -0.189860 9 H s - 43 -0.168954 10 C py 29 0.162762 6 C pz - 20 0.155865 3 H s 17 0.152222 2 C py - 5 -0.150109 1 C pz + 13 0.217459 2 C py 39 -0.189631 9 H s + 43 -0.168979 10 C py 29 0.162734 6 C pz + 20 0.155840 3 H s 17 0.152175 2 C py + 5 -0.149977 1 C pz 19 0.148615 3 H s + 44 0.143783 10 C pz 33 0.141319 6 C pz - Vector 16 Occ=2.000000D+00 E=-1.582902D-01 + Vector 16 Occ=2.000000D+00 E=-1.582965D-01 MO Center= 7.2D-01, 1.1D-01, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.420034 10 C pz 33 0.391177 6 C pz - 44 -0.305481 10 C pz 29 0.286448 6 C pz - 32 0.239410 6 C py 28 0.204322 6 C py - 18 0.175340 2 C pz 39 0.173138 9 H s + 48 -0.420076 10 C pz 33 0.391132 6 C pz + 44 -0.305518 10 C pz 29 0.286420 6 C pz + 32 0.239399 6 C py 28 0.204321 6 C py + 18 0.175376 2 C pz 39 0.173065 9 H s + 14 0.134672 2 C pz 45 0.118112 10 C s - Vector 17 Occ=0.000000D+00 E=-4.417623D-02 + Vector 17 Occ=0.000000D+00 E=-4.417724D-02 MO Center= 3.6D-01, 2.9D-01, -9.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.894332 9 H s 48 0.417838 10 C pz - 45 -0.389006 10 C s 38 0.268592 9 H s - 44 0.268827 10 C pz 30 -0.204141 6 C s - 33 0.175837 6 C pz 18 0.168123 2 C pz - 20 0.153476 3 H s 29 0.151776 6 C pz + 39 0.894295 9 H s 48 0.417810 10 C pz + 45 -0.389063 10 C s 38 0.268592 9 H s + 44 0.268819 10 C pz 30 -0.204179 6 C s + 33 0.175962 6 C pz 18 0.168014 2 C pz + 20 0.153430 3 H s 29 0.151846 6 C pz - Vector 18 Occ=0.000000D+00 E= 3.102301D-02 + Vector 18 Occ=0.000000D+00 E= 3.103200D-02 MO Center= 3.3D-01, -2.5D-01, -1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.754071 2 C pz 39 0.465166 9 H s - 20 0.432170 3 H s 33 -0.423010 6 C pz - 14 0.387533 2 C pz 15 -0.303050 2 C s - 45 0.273200 10 C s 30 0.265891 6 C s - 32 -0.243375 6 C py 48 -0.220638 10 C pz + 18 0.754114 2 C pz 39 0.465373 9 H s + 20 0.432217 3 H s 33 -0.423015 6 C pz + 14 0.387534 2 C pz 15 -0.303124 2 C s + 45 0.273161 10 C s 30 0.265823 6 C s + 32 -0.243375 6 C py 48 -0.220510 10 C pz - Vector 19 Occ=0.000000D+00 E= 1.319992D-01 + Vector 19 Occ=0.000000D+00 E= 1.319960D-01 MO Center= -3.9D-01, -1.3D-01, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.532527 1 C s 22 -0.878169 4 H s - 24 -0.866980 5 H s 52 -0.738532 12 H s - 45 0.671322 10 C s 37 -0.623034 8 H s - 20 -0.552794 3 H s 30 0.541338 6 C s - 47 0.503921 10 C py 50 -0.474746 11 H s + 6 1.532373 1 C s 22 -0.878195 4 H s + 24 -0.866836 5 H s 52 -0.738702 12 H s + 45 0.671541 10 C s 37 -0.622964 8 H s + 20 -0.552700 3 H s 30 0.541221 6 C s + 47 0.504027 10 C py 50 -0.474923 11 H s - Vector 20 Occ=0.000000D+00 E= 1.644727D-01 + Vector 20 Occ=0.000000D+00 E= 1.644625D-01 MO Center= -7.6D-01, 3.6D-01, 1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.054668 4 H s 50 0.972118 11 H s - 24 -0.834654 5 H s 52 -0.769865 12 H s - 7 0.763732 1 C px 46 0.755842 10 C px - 8 -0.558307 1 C py 47 -0.306419 10 C py - 31 0.254655 6 C px 15 -0.247058 2 C s + 22 1.054119 4 H s 50 0.972571 11 H s + 24 -0.834117 5 H s 52 -0.770226 12 H s + 7 0.763727 1 C px 46 0.756185 10 C px + 8 -0.557763 1 C py 47 -0.306386 10 C py + 31 0.254817 6 C px 15 -0.247240 2 C s - Vector 21 Occ=0.000000D+00 E= 1.700321D-01 + Vector 21 Occ=0.000000D+00 E= 1.700327D-01 MO Center= 1.4D-01, -4.8D-01, 4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.892748 7 H s 8 0.882607 1 C py - 24 0.886602 5 H s 37 -0.819797 8 H s - 22 -0.579930 4 H s 32 0.574630 6 C py - 52 -0.516262 12 H s 50 0.442321 11 H s - 33 -0.415506 6 C pz 46 0.400912 10 C px + 35 0.892704 7 H s 8 0.882982 1 C py + 24 0.887198 5 H s 37 -0.819490 8 H s + 22 -0.580627 4 H s 32 0.574579 6 C py + 52 -0.515808 12 H s 50 0.441919 11 H s + 33 -0.415493 6 C pz 46 0.400534 10 C px - Vector 22 Occ=0.000000D+00 E= 1.827983D-01 - MO Center= -5.4D-01, 6.4D-04, -2.4D-01, r^2= 5.9D+00 + Vector 22 Occ=0.000000D+00 E= 1.827922D-01 + MO Center= -5.4D-01, 1.5D-03, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.792450 1 C s 20 -1.170553 3 H s - 45 -1.048927 10 C s 50 0.884443 11 H s - 52 0.674443 12 H s 22 -0.565031 4 H s - 15 -0.539557 2 C s 30 -0.530565 6 C s - 47 -0.514315 10 C py 24 -0.465051 5 H s + 6 1.792482 1 C s 20 -1.170191 3 H s + 45 -1.049592 10 C s 50 0.884693 11 H s + 52 0.674890 12 H s 22 -0.565470 4 H s + 15 -0.539138 2 C s 30 -0.530017 6 C s + 47 -0.514314 10 C py 24 -0.465263 5 H s - Vector 23 Occ=0.000000D+00 E= 2.052741D-01 + Vector 23 Occ=0.000000D+00 E= 2.052695D-01 MO Center= -7.1D-01, -4.6D-02, -2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.414330 10 C s 20 -1.239402 3 H s - 9 -1.091593 1 C pz 15 -0.791038 2 C s - 52 -0.741646 12 H s 50 -0.732839 11 H s - 22 0.716549 4 H s 24 0.654805 5 H s - 18 0.457927 2 C pz 30 -0.346859 6 C s + 45 1.414422 10 C s 20 -1.239445 3 H s + 9 -1.091354 1 C pz 15 -0.791455 2 C s + 52 -0.741622 12 H s 50 -0.732710 11 H s + 22 0.716022 4 H s 24 0.654211 5 H s + 18 0.458044 2 C pz 30 -0.348433 6 C s - Vector 24 Occ=0.000000D+00 E= 2.110164D-01 + Vector 24 Occ=0.000000D+00 E= 2.110214D-01 MO Center= 8.0D-01, -5.1D-01, 4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.864245 6 C s 37 -1.097030 8 H s - 35 -1.077899 7 H s 45 -0.864267 10 C s - 20 -0.632848 3 H s 9 -0.619327 1 C pz - 24 0.575928 5 H s 52 0.528244 12 H s - 22 0.464202 4 H s 50 0.446213 11 H s + 30 1.864140 6 C s 37 -1.097016 8 H s + 35 -1.077742 7 H s 45 -0.863029 10 C s + 20 -0.633586 3 H s 9 -0.620020 1 C pz + 24 0.576436 5 H s 52 0.527518 12 H s + 22 0.464717 4 H s 50 0.445448 11 H s - Vector 25 Occ=0.000000D+00 E= 2.509903D-01 + Vector 25 Occ=0.000000D+00 E= 2.509844D-01 MO Center= 2.1D-01, 2.3D-01, 2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.078700 2 C s 50 1.028873 11 H s - 46 1.014369 10 C px 52 -1.007814 12 H s - 7 -0.824459 1 C px 37 0.818044 8 H s - 24 0.759936 5 H s 35 -0.752767 7 H s - 32 -0.656994 6 C py 6 -0.637581 1 C s + 15 1.079191 2 C s 50 1.028620 11 H s + 46 1.014248 10 C px 52 -1.007710 12 H s + 7 -0.824723 1 C px 37 0.818124 8 H s + 24 0.759941 5 H s 35 -0.752650 7 H s + 32 -0.656932 6 C py 6 -0.637937 1 C s - Vector 26 Occ=0.000000D+00 E= 2.572973D-01 + Vector 26 Occ=0.000000D+00 E= 2.572997D-01 MO Center= -1.1D-01, -4.1D-01, 3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.642967 2 C s 6 -1.058473 1 C s - 35 1.003039 7 H s 45 -0.848355 10 C s - 8 -0.839736 1 C py 7 -0.802460 1 C px - 30 -0.787254 6 C s 47 0.718891 10 C py - 31 0.696634 6 C px 16 -0.639310 2 C px + 15 2.642826 2 C s 6 -1.058230 1 C s + 35 1.003269 7 H s 45 -0.848444 10 C s + 8 -0.839781 1 C py 7 -0.802219 1 C px + 30 -0.787334 6 C s 47 0.719081 10 C py + 31 0.696538 6 C px 16 -0.639192 2 C px - Vector 27 Occ=0.000000D+00 E= 3.659536D-01 + Vector 27 Occ=0.000000D+00 E= 3.659512D-01 MO Center= 3.6D-01, 3.0D-01, -3.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.859392 2 C px 15 1.846211 2 C s - 17 1.694278 2 C py 45 -1.697073 10 C s - 47 1.670628 10 C py 32 -1.409364 6 C py - 7 1.116729 1 C px 30 -1.053192 6 C s - 6 0.962702 1 C s 35 -0.882827 7 H s + 16 1.859163 2 C px 15 1.845834 2 C s + 17 1.694588 2 C py 45 -1.697128 10 C s + 47 1.670711 10 C py 32 -1.409331 6 C py + 7 1.116833 1 C px 30 -1.052852 6 C s + 6 0.962761 1 C s 35 -0.882940 7 H s - Vector 28 Occ=0.000000D+00 E= 4.200339D-01 + Vector 28 Occ=0.000000D+00 E= 4.200421D-01 MO Center= 8.1D-01, -2.4D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.298173 6 C s 31 -2.247443 6 C px - 17 2.111276 2 C py 16 -2.051002 2 C px - 47 1.213351 10 C py 15 -1.129525 2 C s - 45 -1.082387 10 C s 46 0.847134 10 C px - 8 -0.830530 1 C py 52 -0.828295 12 H s + 30 2.298465 6 C s 31 -2.247592 6 C px + 17 2.111019 2 C py 16 -2.051327 2 C px + 47 1.213035 10 C py 15 -1.130120 2 C s + 45 -1.082075 10 C s 46 0.847155 10 C px + 8 -0.830561 1 C py 52 -0.828252 12 H s - Vector 29 Occ=0.000000D+00 E= 6.466873D-01 - MO Center= -4.7D-01, -9.3D-02, -6.4D-03, r^2= 3.3D+00 + Vector 29 Occ=0.000000D+00 E= 6.466815D-01 + MO Center= -4.7D-01, -9.3D-02, -6.5D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.627611 1 C py 4 -0.464967 1 C py - 46 -0.422545 10 C px 23 0.392281 5 H s - 27 -0.368428 6 C px 43 0.353739 10 C py - 21 -0.338777 4 H s 42 0.339920 10 C px - 31 0.333241 6 C px 47 -0.326466 10 C py + 8 0.627610 1 C py 4 -0.464988 1 C py + 46 -0.422664 10 C px 23 0.392271 5 H s + 27 -0.368359 6 C px 43 0.353777 10 C py + 21 -0.338746 4 H s 42 0.339980 10 C px + 31 0.333170 6 C px 47 -0.326539 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.714467D-01 + MO Center= -3.8D-01, -4.0D-01, -4.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.861933 1 C px 3 -0.617751 1 C px + 32 -0.564389 6 C py 46 -0.547549 10 C px + 9 -0.528871 1 C pz 16 0.432133 2 C px + 47 0.408940 10 C py 39 0.387635 9 H s + 28 0.344992 6 C py 42 0.314685 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.105625D-01 + MO Center= -5.6D-01, -3.2D-01, 2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.760968 1 C px 8 0.632632 1 C py + 9 0.611905 1 C pz 15 -0.565763 2 C s + 3 -0.480419 1 C px 16 0.412138 2 C px + 19 0.392288 3 H s 44 -0.367951 10 C pz + 4 -0.363228 1 C py 14 -0.360743 2 C pz + + Vector 32 Occ=0.000000D+00 E= 7.424985D-01 + MO Center= 1.3D-01, 2.6D-01, -2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.878591 9 H s 47 0.816111 10 C py + 16 -0.515737 2 C px 43 -0.490439 10 C py + 14 -0.483367 2 C pz 18 0.481297 2 C pz + 7 -0.410726 1 C px 15 0.411933 2 C s + 9 0.402539 1 C pz 31 0.397863 6 C px + + Vector 33 Occ=0.000000D+00 E= 7.713598D-01 + MO Center= 1.7D-01, 4.9D-01, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.780162 10 C pz 44 0.746675 10 C pz + 9 0.728461 1 C pz 39 -0.716136 9 H s + 38 0.444167 9 H s 18 -0.429677 2 C pz + 36 0.321886 8 H s 19 0.308183 3 H s + 5 -0.282532 1 C pz 31 -0.274682 6 C px + + Vector 34 Occ=0.000000D+00 E= 7.936702D-01 + MO Center= 5.4D-01, -4.0D-02, -5.9D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.747121 1 C pz 16 -0.562311 2 C px + 28 0.543009 6 C py 32 -0.513510 6 C py + 18 -0.509846 2 C pz 48 0.507335 10 C pz + 29 0.471844 6 C pz 44 -0.441589 10 C pz + 30 0.350299 6 C s 33 -0.350831 6 C pz + + Vector 35 Occ=0.000000D+00 E= 8.017306D-01 + MO Center= 8.4D-01, 4.7D-03, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.984715 6 C pz 18 0.939784 2 C pz + 29 0.723711 6 C pz 48 -0.613896 10 C pz + 47 -0.609113 10 C py 14 -0.426527 2 C pz + 15 -0.422304 2 C s 44 0.401726 10 C pz + 16 0.349487 2 C px 43 0.331571 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.465849D-01 + MO Center= 4.0D-01, 1.3D-01, 2.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.063008 2 C py 47 0.960464 10 C py + 18 -0.638676 2 C pz 13 -0.605510 2 C py + 34 0.491926 7 H s 31 -0.451789 6 C px + 7 0.435070 1 C px 49 -0.386385 11 H s + 33 -0.376211 6 C pz 43 -0.370881 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.604596D-01 + MO Center= 2.5D-01, -3.6D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.167150 2 C px 7 0.768342 1 C px + 12 -0.732640 2 C px 31 0.704606 6 C px + 18 -0.469638 2 C pz 36 -0.451559 8 H s + 27 -0.446361 6 C px 8 0.430388 1 C py + 33 0.348076 6 C pz 32 -0.308660 6 C py + + Vector 38 Occ=0.000000D+00 E= 9.238693D-01 + MO Center= -2.9D-01, -1.2D-01, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.700237 2 C py 8 -1.314929 1 C py + 45 -0.885707 10 C s 30 0.873971 6 C s + 22 0.750678 4 H s 7 0.657674 1 C px + 39 -0.592967 9 H s 50 0.575806 11 H s + 4 0.560760 1 C py 38 0.494856 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.535891D-01 + MO Center= -1.2D-01, -2.6D-01, -1.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.430981 2 C px 8 1.146582 1 C py + 30 -1.094410 6 C s 17 -0.956604 2 C py + 24 0.772387 5 H s 46 -0.769434 10 C px + 45 0.735717 10 C s 7 -0.666699 1 C px + 39 -0.594551 9 H s 22 -0.564491 4 H s + + Vector 40 Occ=0.000000D+00 E= 1.003704D+00 + MO Center= 1.9D-02, 1.8D-01, -1.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.335798 10 C px 9 -1.037193 1 C pz + 52 -0.969636 12 H s 16 -0.876708 2 C px + 20 -0.793997 3 H s 50 0.786270 11 H s + 6 -0.713843 1 C s 37 -0.691935 8 H s + 18 0.667633 2 C pz 42 -0.663251 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.045178D+00 + MO Center= -4.8D-01, -4.1D-02, -2.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.160113 10 C px 20 1.033810 3 H s + 50 0.964247 11 H s 16 -0.800806 2 C px + 32 0.713982 6 C py 6 -0.690070 1 C s + 19 -0.680235 3 H s 17 -0.638736 2 C py + 9 0.591598 1 C pz 52 -0.570544 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.067787D+00 + MO Center= -4.5D-02, -3.5D-01, 3.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.268838 6 C py 35 1.108686 7 H s + 22 1.047883 4 H s 37 -0.954160 8 H s + 31 0.710273 6 C px 46 -0.662931 10 C px + 17 -0.640942 2 C py 50 -0.628759 11 H s + 21 -0.617193 4 H s 8 -0.601657 1 C py + + Vector 43 Occ=0.000000D+00 E= 1.085232D+00 + MO Center= -2.2D-01, -3.5D-01, 1.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.846088 8 H s 46 0.825262 10 C px + 20 -0.672078 3 H s 21 -0.670341 4 H s + 35 -0.655412 7 H s 22 0.583494 4 H s + 18 -0.558710 2 C pz 31 -0.551085 6 C px + 33 0.545417 6 C pz 52 -0.545350 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.091697D+00 + MO Center= -8.1D-01, -9.2D-01, 3.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.982502 5 H s 24 -0.886917 5 H s + 32 -0.751654 6 C py 46 0.547215 10 C px + 31 -0.511621 6 C px 21 -0.493552 4 H s + 30 -0.426836 6 C s 16 0.412251 2 C px + 18 0.399093 2 C pz 37 0.372931 8 H s + + Vector 45 Occ=0.000000D+00 E= 1.134752D+00 + MO Center= 1.0D+00, 7.6D-01, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.413753 2 C py 47 1.344385 10 C py + 52 -1.019547 12 H s 31 -0.903094 6 C px + 51 0.814077 12 H s 37 0.806737 8 H s + 50 -0.724823 11 H s 35 0.690682 7 H s + 32 0.664822 6 C py 36 -0.571332 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.147007D+00 + MO Center= -4.5D-01, -2.7D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.856804 2 C px 24 0.839885 5 H s + 7 0.824474 1 C px 17 0.795350 2 C py + 22 0.691437 4 H s 9 -0.622129 1 C pz + 35 -0.585222 7 H s 47 0.557564 10 C py + 32 -0.537163 6 C py 31 0.522276 6 C px + + Vector 47 Occ=0.000000D+00 E= 1.219241D+00 + MO Center= 1.2D-01, 2.4D-01, -1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.589955 2 C px 17 -2.006823 2 C py + 30 -1.858016 6 C s 46 -1.482895 10 C px + 31 1.371706 6 C px 45 1.114586 10 C s + 18 0.801290 2 C pz 49 -0.649102 11 H s + 34 0.610650 7 H s 6 0.597964 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.471324D+00 + MO Center= 2.9D-01, -3.7D-01, -1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.787003 2 C px 17 2.305646 2 C py + 45 -1.792936 10 C s 32 -1.561617 6 C py + 6 1.423378 1 C s 46 -0.946640 10 C px + 31 -0.906920 6 C px 30 -0.871111 6 C s + 18 -0.852080 2 C pz 7 0.836701 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.507064D+00 + MO Center= 5.5D-01, -1.7D-01, 6.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.272716 6 C s 6 1.603139 1 C s + 26 -1.255010 6 C s 18 -0.999524 2 C pz + 41 -0.915567 10 C s 17 0.822677 2 C py + 45 0.793651 10 C s 35 -0.739282 7 H s + 2 -0.646753 1 C s 33 0.515176 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.663239D+00 + MO Center= 5.4D-01, 6.2D-01, -2.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.712920 10 C s 30 -2.593439 6 C s + 17 -1.704108 2 C py 41 -1.576185 10 C s + 26 1.126775 6 C s 16 0.849025 2 C px + 15 -0.748508 2 C s 47 -0.699636 10 C py + 31 0.599304 6 C px 48 0.554333 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.879877D+00 + MO Center= -3.4D-01, -3.7D-01, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.117042 1 C s 30 -2.793693 6 C s + 16 2.635217 2 C px 45 -2.499336 10 C s + 15 2.222164 2 C s 2 -1.576057 1 C s + 17 1.409257 2 C py 32 -1.089452 6 C py + 26 0.813807 6 C s 11 -0.759507 2 C s + + Vector 52 Occ=0.000000D+00 E= 2.098811D+00 + MO Center= -1.8D-01, -2.8D-01, -1.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.223247 2 C s 6 -3.161301 1 C s + 30 -2.070715 6 C s 11 -1.841717 2 C s + 45 -1.189102 10 C s 2 1.152765 1 C s + 7 -0.671238 1 C px 32 -0.602129 6 C py + 38 -0.524510 9 H s 31 0.512722 6 C px center of mass -------------- - x = 0.10526014 y = -0.12827739 z = 0.04670730 + x = 0.10526393 y = -0.12828433 z = 0.04669281 moments of inertia (a.u.) ------------------ - 192.951431252118 -16.503411572054 -6.484666316425 - -16.503411572054 223.467794417289 46.898164196536 - -6.484666316425 46.898164196536 357.815705946634 + 192.950398468408 -16.503690081012 -6.485322914149 + -16.503690081012 223.467534159846 46.898442867130 + -6.485322914149 46.898442867130 357.813876241279 Multipole analysis of the density --------------------------------- @@ -30240,19 +47627,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.392176 -1.515253 -1.515253 2.638330 - 1 0 1 0 -0.037346 2.190999 2.190999 -4.419345 - 1 0 0 1 -0.097316 -0.635786 -0.635786 1.174257 + 1 1 0 0 -0.391679 -1.515053 -1.515053 2.638426 + 1 0 1 0 -0.038285 2.190618 2.190618 -4.419522 + 1 0 0 1 -0.097191 -0.635539 -0.635539 1.173887 - 2 2 0 0 -19.867797 -72.981453 -72.981453 126.095110 - 2 1 1 0 1.023453 -5.279382 -5.279382 11.582218 - 2 1 0 1 -0.533848 -1.959678 -1.959678 3.385507 - 2 0 2 0 -20.460201 -62.990206 -62.990206 105.520211 - 2 0 1 1 0.396984 14.530388 14.530388 -28.663792 - 2 0 0 2 -20.589293 -21.858857 -21.858857 23.128421 + 2 2 0 0 -19.866611 -72.980668 -72.980668 126.094725 + 2 1 1 0 1.022684 -5.279829 -5.279829 11.582342 + 2 1 0 1 -0.533883 -1.959837 -1.959837 3.385790 + 2 0 2 0 -20.461047 -62.990283 -62.990283 105.519519 + 2 0 1 1 0.397705 14.530727 14.530727 -28.663750 + 2 0 0 2 -20.588937 -21.858671 -21.858671 23.128404 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -30273,28 +47721,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.335934 -1.423914 0.298252 0.000296 0.000144 -0.005790 - 2 C 0.203620 -0.106924 0.099797 -0.011245 0.037877 -0.007234 - 3 H -2.860553 -2.210243 -1.517814 0.003276 0.002592 0.006772 - 4 H -3.824972 -0.135827 0.866933 0.003658 -0.006227 -0.002515 - 5 H -2.259145 -2.958583 1.647423 -0.001778 0.005789 -0.005312 - 6 C 2.409025 -1.357724 0.598234 -0.015095 0.008529 -0.023737 - 7 H 2.432975 -2.908710 1.885504 0.000261 0.019841 0.005200 - 8 H 4.156328 -0.305123 0.428804 -0.003164 0.000383 -0.001088 - 9 H 0.860377 -0.146852 -2.608891 0.022186 -0.049098 -0.023366 - 10 C 0.267914 2.428690 -0.755215 -0.007297 -0.020600 0.040971 - 11 H -1.244948 3.684341 -0.190033 0.010293 0.001036 0.017577 - 12 H 2.110514 3.320881 -0.784076 -0.001390 -0.000265 -0.001478 + 1 C -2.335927 -1.423918 0.298239 0.000294 0.000143 -0.005789 + 2 C 0.203634 -0.106957 0.099751 -0.011252 0.037883 -0.007234 + 3 H -2.860554 -2.210241 -1.517819 0.003280 0.002592 0.006772 + 4 H -3.824965 -0.135817 0.866939 0.003657 -0.006228 -0.002514 + 5 H -2.259135 -2.958578 1.647419 -0.001776 0.005786 -0.005310 + 6 C 2.409027 -1.357709 0.598245 -0.015087 0.008518 -0.023743 + 7 H 2.432961 -2.908687 1.885497 0.000260 0.019842 0.005209 + 8 H 4.156309 -0.305119 0.428806 -0.003166 0.000382 -0.001086 + 9 H 0.860367 -0.146858 -2.608853 0.022180 -0.049085 -0.023373 + 10 C 0.267910 2.428677 -0.755241 -0.007290 -0.020591 0.040985 + 11 H -1.244949 3.684348 -0.189990 0.010294 0.001029 0.017563 + 12 H 2.110523 3.320873 -0.784075 -0.001393 -0.000270 -0.001480 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.19385756202371 + neb: final energy -156.19385894879645 neb: running bead 7 NWChem DFT Module @@ -30304,6 +47752,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -30320,9 +47778,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -30351,7 +47809,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -30363,315 +47821,574 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 198.9 - Time prior to 1st pass: 198.9 + Time after variat. SCF: 35.3 + Time prior to 1st pass: 35.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.954D+05 #integrals = 8.919D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2561814482 -2.77D+02 8.15D-04 9.62D-04 199.8 - d= 0,ls=0.0,diis 2 -156.2563963842 -2.15D-04 1.91D-04 2.88D-05 200.1 - d= 0,ls=0.0,diis 3 -156.2563940973 2.29D-06 1.26D-04 5.55D-05 200.4 - d= 0,ls=0.0,diis 4 -156.2564010296 -6.93D-06 3.53D-05 1.96D-06 200.7 - d= 0,ls=0.0,diis 5 -156.2564013064 -2.77D-07 9.24D-06 3.12D-07 201.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2564013459 -3.96D-08 2.43D-06 9.76D-09 201.3 - d= 0,ls=0.0,diis 7 -156.2564013474 -1.46D-09 1.76D-06 1.71D-09 201.6 + d= 0,ls=0.0,diis 1 -156.2561801393 -2.77D+02 8.15D-04 9.63D-04 35.4 + d= 0,ls=0.0,diis 2 -156.2563950952 -2.15D-04 1.96D-04 3.03D-05 35.4 + d= 0,ls=0.0,diis 3 -156.2563923822 2.71D-06 1.30D-04 6.00D-05 35.5 + d= 0,ls=0.0,diis 4 -156.2563999286 -7.55D-06 3.52D-05 1.95D-06 35.5 + d= 0,ls=0.0,diis 5 -156.2564002026 -2.74D-07 9.31D-06 3.17D-07 35.5 - Total DFT energy = -156.256401347396 - One electron energy = -448.212831654839 - Coulomb energy = 195.341889344253 - Exchange-Corr. energy = -24.567058543253 - Nuclear repulsion energy = 121.181599506443 + Total DFT energy = -156.256400202640 + One electron energy = -448.212592081729 + Coulomb energy = 195.341497056896 + Exchange-Corr. energy = -24.567026923208 + Nuclear repulsion energy = 121.181721745402 - Numeric. integr. density = 32.000027655330 + Numeric. integr. density = 32.000027658824 - Total iterative time = 2.7s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007920D+01 + Vector 1 Occ=2.000000D+00 E=-1.013691D+01 + MO Center= 1.5D-01, 8.0D-01, -3.0D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.811029 10 C s 10 -0.560598 2 C s + 41 0.090691 10 C s 45 -0.079235 10 C s + 15 0.068689 2 C s 11 -0.064197 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.013638D+01 + MO Center= 1.4D-01, 3.3D-01, -9.2D-02, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.811302 2 C s 40 0.560671 10 C s + 11 0.092774 2 C s 15 -0.077116 2 C s + 41 0.062077 10 C s 45 -0.032339 10 C s + 30 0.028484 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011526D+01 + MO Center= -1.2D+00, -7.7D-01, 1.7D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986098 1 C s 2 0.112696 1 C s + 6 -0.095664 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.007919D+01 MO Center= 1.3D+00, -7.1D-01, 4.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985493 6 C s + 25 0.985494 6 C s 26 0.107199 6 C s + 30 -0.082637 6 C s - Vector 5 Occ=2.000000D+00 E=-8.301843D-01 + Vector 5 Occ=2.000000D+00 E=-8.301903D-01 MO Center= 1.1D-01, 3.4D-02, -5.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.393917 2 C s 45 0.232992 10 C s - 6 0.189552 1 C s 10 -0.170017 2 C s - 11 0.167362 2 C s + 15 0.393922 2 C s 45 0.232991 10 C s + 6 0.189554 1 C s 10 -0.170017 2 C s + 11 0.167363 2 C s 30 0.145421 6 C s + 40 -0.110803 10 C s 41 0.111292 10 C s + 26 0.097188 6 C s 2 0.089531 1 C s - Vector 6 Occ=2.000000D+00 E=-7.002929D-01 + Vector 6 Occ=2.000000D+00 E=-7.002976D-01 MO Center= -7.4D-01, -3.3D-01, 3.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.555138 1 C s 45 -0.299573 10 C s - 1 -0.182599 1 C s 2 0.172970 1 C s + 6 0.555139 1 C s 45 -0.299576 10 C s + 1 -0.182599 1 C s 2 0.172971 1 C s + 12 -0.123524 2 C px 23 0.109637 5 H s + 19 0.106282 3 H s 21 0.104762 4 H s + 13 -0.102791 2 C py 40 0.102797 10 C s - Vector 7 Occ=2.000000D+00 E=-6.692363D-01 + Vector 7 Occ=2.000000D+00 E=-6.692367D-01 MO Center= 6.2D-01, -2.8D-02, 1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416189 6 C s 45 -0.371211 10 C s - 26 0.173634 6 C s 25 -0.167983 6 C s + 30 0.416172 6 C s 45 -0.371216 10 C s + 26 0.173633 6 C s 25 -0.167982 6 C s + 13 -0.145342 2 C py 12 0.143279 2 C px + 40 0.124284 10 C s 41 -0.122809 10 C s + 34 0.105798 7 H s 6 -0.104417 1 C s - Vector 8 Occ=2.000000D+00 E=-5.271606D-01 + Vector 8 Occ=2.000000D+00 E=-5.271618D-01 MO Center= 2.9D-01, 2.7D-01, 7.5D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.461502 2 C s 45 -0.288376 10 C s - 30 -0.262758 6 C s 43 -0.214679 10 C py - 6 -0.174908 1 C s + 15 0.461492 2 C s 45 -0.288377 10 C s + 30 -0.262756 6 C s 43 -0.214685 10 C py + 6 -0.174912 1 C s 3 0.128644 1 C px + 51 -0.126166 12 H s 27 -0.124130 6 C px + 49 -0.118520 11 H s 10 -0.112990 2 C s - Vector 9 Occ=2.000000D+00 E=-4.715575D-01 + Vector 9 Occ=2.000000D+00 E=-4.715616D-01 MO Center= -1.0D-01, 1.3D-01, -1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.173966 10 C px 3 0.159114 1 C px - 49 0.153113 11 H s + 42 -0.173959 10 C px 3 0.159117 1 C px + 49 0.153112 11 H s 12 -0.135161 2 C px + 14 0.135650 2 C pz 43 0.132500 10 C py + 16 -0.129722 2 C px 6 -0.126873 1 C s + 19 -0.123046 3 H s 46 -0.120206 10 C px - Vector 10 Occ=2.000000D+00 E=-4.497688D-01 + Vector 10 Occ=2.000000D+00 E=-4.497689D-01 MO Center= 2.9D-01, -1.5D-01, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.220571 6 C px 30 0.197482 6 C s - 4 0.185500 1 C py 42 -0.171365 10 C px - 13 0.151257 2 C py + 27 0.220567 6 C px 30 0.197513 6 C s + 4 0.185506 1 C py 42 -0.171370 10 C px + 13 0.151256 2 C py 12 -0.142899 2 C px + 51 -0.138864 12 H s 8 0.130381 1 C py + 23 -0.130328 5 H s 36 0.126735 8 H s - Vector 11 Occ=2.000000D+00 E=-4.289064D-01 + Vector 11 Occ=2.000000D+00 E=-4.289104D-01 MO Center= -4.4D-01, -4.3D-01, 8.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.223823 1 C pz 28 0.183491 6 C py - 9 0.172328 1 C pz 21 0.162959 4 H s + 5 0.223822 1 C pz 28 0.183489 6 C py + 9 0.172330 1 C pz 21 0.162960 4 H s + 22 0.138127 4 H s 19 -0.133582 3 H s + 3 -0.132570 1 C px 13 0.124485 2 C py + 20 -0.122423 3 H s 32 0.119587 6 C py - Vector 12 Occ=2.000000D+00 E=-3.876018D-01 + Vector 12 Occ=2.000000D+00 E=-3.876059D-01 MO Center= -2.0D-01, -3.3D-01, -2.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.241919 1 C pz 9 0.195747 1 C pz - 28 -0.181717 6 C py 19 -0.167750 3 H s - 20 -0.155503 3 H s + 5 0.241929 1 C pz 9 0.195754 1 C pz + 28 -0.181707 6 C py 19 -0.167757 3 H s + 20 -0.155509 3 H s 12 -0.140350 2 C px + 43 -0.140429 10 C py 35 0.137129 7 H s + 34 0.133447 7 H s 47 -0.126969 10 C py - Vector 13 Occ=2.000000D+00 E=-3.728375D-01 + Vector 13 Occ=2.000000D+00 E=-3.728385D-01 MO Center= -3.6D-01, -2.2D-01, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.266744 1 C py 8 0.215222 1 C py - 23 -0.193882 5 H s 42 0.193975 10 C px - 24 -0.181162 5 H s 21 0.154178 4 H s + 4 0.266754 1 C py 8 0.215230 1 C py + 23 -0.193878 5 H s 42 0.193983 10 C px + 24 -0.181155 5 H s 21 0.154170 4 H s + 22 0.145372 4 H s 51 0.143218 12 H s + 27 -0.142187 6 C px 46 0.141792 10 C px - Vector 14 Occ=2.000000D+00 E=-3.503926D-01 + Vector 14 Occ=2.000000D+00 E=-3.503949D-01 MO Center= 2.8D-01, -1.0D-01, 9.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.258689 1 C px 12 -0.248938 2 C px - 27 0.205514 6 C px 7 0.201705 1 C px - 37 0.187763 8 H s 16 -0.167338 2 C px - 36 0.165343 8 H s 52 0.160885 12 H s - 42 0.152009 10 C px + 3 0.258681 1 C px 12 -0.248934 2 C px + 27 0.205526 6 C px 7 0.201700 1 C px + 37 0.187760 8 H s 16 -0.167337 2 C px + 36 0.165343 8 H s 52 0.160880 12 H s + 42 0.152022 10 C px 6 0.135401 1 C s - Vector 15 Occ=2.000000D+00 E=-3.319899D-01 + Vector 15 Occ=2.000000D+00 E=-3.319917D-01 MO Center= 1.3D-01, 1.8D-01, -1.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.250578 2 C py 44 0.214646 10 C pz - 39 -0.203583 9 H s 48 0.186654 10 C pz - 17 0.184030 2 C py 29 0.176256 6 C pz - 43 -0.150022 10 C py + 13 0.250594 2 C py 44 0.214627 10 C pz + 39 -0.203571 9 H s 48 0.186636 10 C pz + 17 0.184035 2 C py 29 0.176266 6 C pz + 43 -0.150053 10 C py 33 0.147696 6 C pz + 50 -0.145991 11 H s 42 0.127356 10 C px - Vector 16 Occ=2.000000D+00 E=-1.949008D-01 + Vector 16 Occ=2.000000D+00 E=-1.949023D-01 MO Center= 6.9D-01, -1.4D-01, -6.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.335459 6 C pz 18 0.297645 2 C pz - 29 0.282832 6 C pz 48 -0.273632 10 C pz - 14 0.244488 2 C pz 39 0.242099 9 H s - 32 0.230049 6 C py 44 -0.228707 10 C pz - 28 0.204309 6 C py + 33 0.335444 6 C pz 18 0.297661 2 C pz + 29 0.282823 6 C pz 48 -0.273631 10 C pz + 14 0.244501 2 C pz 39 0.242102 9 H s + 32 0.230048 6 C py 44 -0.228703 10 C pz + 28 0.204313 6 C py 15 -0.114648 2 C s - Vector 17 Occ=0.000000D+00 E= 1.482290D-02 + Vector 17 Occ=0.000000D+00 E= 1.481058D-02 MO Center= 1.6D-01, 5.4D-01, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.053418 9 H s 45 -0.681053 10 C s - 48 0.539542 10 C pz 50 0.289642 11 H s - 44 0.275490 10 C pz 20 0.232330 3 H s - 38 0.226804 9 H s 6 -0.219827 1 C s - 15 -0.169593 2 C s 18 0.155953 2 C pz + 39 1.053384 9 H s 45 -0.681103 10 C s + 48 0.539564 10 C pz 50 0.289660 11 H s + 44 0.275508 10 C pz 20 0.232265 3 H s + 38 0.226806 9 H s 6 -0.219794 1 C s + 15 -0.169564 2 C s 18 0.155856 2 C pz - Vector 18 Occ=0.000000D+00 E= 3.882681D-02 + Vector 18 Occ=0.000000D+00 E= 3.882836D-02 MO Center= 4.4D-01, -3.3D-01, 7.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.667584 2 C pz 33 -0.507276 6 C pz - 20 0.391151 3 H s 14 0.358869 2 C pz - 45 0.312034 10 C s 32 -0.305626 6 C py - 30 0.258956 6 C s 29 -0.252578 6 C pz - 50 -0.244295 11 H s 39 0.222505 9 H s + 18 0.667609 2 C pz 33 -0.507304 6 C pz + 20 0.391194 3 H s 14 0.358876 2 C pz + 45 0.311948 10 C s 32 -0.305620 6 C py + 30 0.258911 6 C s 29 -0.252581 6 C pz + 50 -0.244259 11 H s 39 0.222678 9 H s - Vector 19 Occ=0.000000D+00 E= 1.333751D-01 + Vector 19 Occ=0.000000D+00 E= 1.333755D-01 MO Center= -1.7D-02, -6.4D-02, 1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.404917 1 C s 52 -0.918942 12 H s - 24 -0.886270 5 H s 45 0.702470 10 C s - 22 -0.679254 4 H s 37 -0.666036 8 H s - 30 0.573069 6 C s 20 -0.493869 3 H s - 47 0.492293 10 C py 31 0.466536 6 C px + 6 1.404983 1 C s 52 -0.918990 12 H s + 24 -0.886234 5 H s 45 0.702507 10 C s + 22 -0.679350 4 H s 37 -0.665969 8 H s + 30 0.572963 6 C s 20 -0.493904 3 H s + 47 0.492316 10 C py 31 0.466496 6 C px - Vector 20 Occ=0.000000D+00 E= 1.628801D-01 + Vector 20 Occ=0.000000D+00 E= 1.628757D-01 MO Center= -4.3D-01, 8.4D-01, -4.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.201353 11 H s 22 0.891008 4 H s - 46 0.879676 10 C px 52 -0.820412 12 H s - 7 0.695774 1 C px 48 -0.379902 10 C pz - 47 -0.377938 10 C py 39 -0.355817 9 H s - 37 -0.348382 8 H s 24 -0.341930 5 H s + 50 1.201271 11 H s 22 0.891235 4 H s + 46 0.879653 10 C px 52 -0.820415 12 H s + 7 0.695772 1 C px 47 -0.377976 10 C py + 48 -0.379856 10 C pz 39 -0.355806 9 H s + 37 -0.348199 8 H s 24 -0.342163 5 H s - Vector 21 Occ=0.000000D+00 E= 1.717280D-01 + Vector 21 Occ=0.000000D+00 E= 1.717286D-01 MO Center= -1.7D-01, -7.6D-01, 5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.042374 5 H s 8 0.960868 1 C py - 35 0.906042 7 H s 22 -0.859036 4 H s - 37 -0.752441 8 H s 32 0.601076 6 C py - 33 -0.391159 6 C pz 52 -0.269733 12 H s - 4 0.260014 1 C py 47 0.255652 10 C py + 24 1.042298 5 H s 8 0.960840 1 C py + 35 0.906059 7 H s 22 -0.858895 4 H s + 37 -0.752405 8 H s 32 0.601025 6 C py + 33 -0.391181 6 C pz 52 -0.269844 12 H s + 4 0.260005 1 C py 47 0.255456 10 C py - Vector 22 Occ=0.000000D+00 E= 1.818922D-01 + Vector 22 Occ=0.000000D+00 E= 1.818880D-01 MO Center= -6.7D-01, 2.6D-01, -2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.718403 1 C s 45 -1.200044 10 C s - 20 -1.039199 3 H s 50 1.030265 11 H s - 52 0.720733 12 H s 22 -0.712074 4 H s - 24 -0.549968 5 H s 47 -0.542244 10 C py - 37 0.321019 8 H s 30 -0.314542 6 C s + 6 1.718285 1 C s 45 -1.200117 10 C s + 20 -1.039176 3 H s 50 1.030357 11 H s + 52 0.720820 12 H s 22 -0.711903 4 H s + 24 -0.550038 5 H s 47 -0.542331 10 C py + 37 0.321020 8 H s 30 -0.314355 6 C s - Vector 23 Occ=0.000000D+00 E= 2.041387D-01 + Vector 23 Occ=0.000000D+00 E= 2.041427D-01 MO Center= 7.7D-01, -5.6D-02, 1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.500660 6 C s 45 -1.379006 10 C s - 37 -1.000197 8 H s 35 -0.949555 7 H s - 52 0.830592 12 H s 20 0.752723 3 H s - 15 0.647263 2 C s 50 0.594801 11 H s - 6 -0.551569 1 C s 9 0.535467 1 C pz + 30 1.499642 6 C s 45 -1.378958 10 C s + 37 -0.999689 8 H s 35 -0.949025 7 H s + 52 0.830412 12 H s 20 0.753959 3 H s + 15 0.647902 2 C s 50 0.594780 11 H s + 6 -0.551520 1 C s 9 0.536584 1 C pz - Vector 24 Occ=0.000000D+00 E= 2.103154D-01 - MO Center= -6.7D-01, -8.5D-01, 4.7D-02, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.103160D-01 + MO Center= -6.6D-01, -8.5D-01, 4.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.296371 3 H s 9 1.178645 1 C pz - 30 -1.184244 6 C s 22 -0.845524 4 H s - 24 -0.808606 5 H s 37 0.646540 8 H s - 35 0.605249 7 H s 15 0.473429 2 C s - 18 -0.318607 2 C pz 5 0.304672 1 C pz + 20 1.295658 3 H s 30 -1.185663 6 C s + 9 1.178127 1 C pz 22 -0.845365 4 H s + 24 -0.808510 5 H s 37 0.647575 8 H s + 35 0.606055 7 H s 15 0.472775 2 C s + 18 -0.318241 2 C pz 5 0.304536 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.446648D-01 + Vector 25 Occ=0.000000D+00 E= 2.446662D-01 MO Center= 2.5D-01, -2.0D-01, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.003424 7 H s 24 0.934184 5 H s - 52 -0.891316 12 H s 46 0.853482 10 C px - 50 0.805826 11 H s 37 0.794772 8 H s - 22 -0.707309 4 H s 7 -0.697016 1 C px - 32 -0.633992 6 C py 6 -0.579373 1 C s + 35 -1.003432 7 H s 24 0.934219 5 H s + 52 -0.891289 12 H s 46 0.853489 10 C px + 50 0.805786 11 H s 37 0.794729 8 H s + 22 -0.707159 4 H s 7 -0.697193 1 C px + 32 -0.633967 6 C py 6 -0.579688 1 C s - Vector 26 Occ=0.000000D+00 E= 2.618996D-01 + Vector 26 Occ=0.000000D+00 E= 2.618964D-01 MO Center= -3.6D-01, -2.4D-01, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.913203 2 C s 6 -1.184504 1 C s - 7 -0.991331 1 C px 45 -0.900441 10 C s - 47 0.868874 10 C py 30 -0.787124 6 C s - 8 -0.764412 1 C py 16 -0.746070 2 C px - 35 0.660496 7 H s 31 0.536903 6 C px + 15 2.913074 2 C s 6 -1.184324 1 C s + 7 -0.991189 1 C px 45 -0.900514 10 C s + 47 0.868964 10 C py 30 -0.787229 6 C s + 8 -0.764455 1 C py 16 -0.746017 2 C px + 35 0.660753 7 H s 31 0.536845 6 C px - Vector 27 Occ=0.000000D+00 E= 3.580925D-01 - MO Center= 3.4D-01, 2.0D-01, -3.9D-02, r^2= 4.6D+00 + Vector 27 Occ=0.000000D+00 E= 3.580908D-01 + MO Center= 3.4D-01, 2.0D-01, -3.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.894199 2 C py 45 -1.718939 10 C s - 47 1.612423 10 C py 16 1.591027 2 C px - 32 -1.346346 6 C py 15 1.275592 2 C s - 7 1.175479 1 C px 6 1.059373 1 C s - 37 1.043852 8 H s 35 -0.980324 7 H s + 17 1.894222 2 C py 45 -1.718849 10 C s + 47 1.612376 10 C py 16 1.590923 2 C px + 32 -1.346380 6 C py 15 1.275390 2 C s + 7 1.175483 1 C px 6 1.059359 1 C s + 37 1.043973 8 H s 35 -0.980432 7 H s - Vector 28 Occ=0.000000D+00 E= 4.290307D-01 + Vector 28 Occ=0.000000D+00 E= 4.290390D-01 MO Center= 9.9D-01, -4.8D-01, 2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.774176 6 C s 16 -2.452619 2 C px - 31 -2.450566 6 C px 15 -1.956261 2 C s - 17 1.741729 2 C py 32 1.059830 6 C py - 46 0.867716 10 C px 8 -0.853598 1 C py - 18 -0.845930 2 C pz 47 0.781566 10 C py + 30 2.774307 6 C s 16 -2.452709 2 C px + 31 -2.450631 6 C px 15 -1.956530 2 C s + 17 1.741622 2 C py 32 1.059880 6 C py + 46 0.867698 10 C px 8 -0.853592 1 C py + 18 -0.845932 2 C pz 47 0.781459 10 C py - Vector 29 Occ=0.000000D+00 E= 6.456032D-01 + Vector 29 Occ=0.000000D+00 E= 6.456006D-01 MO Center= -5.0D-01, 5.3D-02, -9.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.585435 1 C py 46 -0.505422 10 C px - 4 -0.461522 1 C py 42 0.415037 10 C px - 23 0.384246 5 H s 47 -0.376879 10 C py - 9 -0.347989 1 C pz 43 0.333727 10 C py - 27 -0.314545 6 C px 21 -0.296109 4 H s + 8 0.585422 1 C py 46 -0.505434 10 C px + 4 -0.461532 1 C py 42 0.415061 10 C px + 23 0.384235 5 H s 47 -0.376862 10 C py + 9 -0.348023 1 C pz 43 0.333718 10 C py + 27 -0.314515 6 C px 21 -0.296098 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.767842D-01 + MO Center= -3.7D-01, -4.6D-01, 6.0D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.907077 1 C px 3 -0.656771 1 C px + 16 0.541248 2 C px 46 -0.519593 10 C px + 32 -0.475493 6 C py 9 -0.399408 1 C pz + 6 0.346161 1 C s 47 0.345477 10 C py + 39 0.333886 9 H s 15 -0.321161 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.194394D-01 + MO Center= -2.9D-01, -2.0D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.648524 1 C py 7 0.637383 1 C px + 16 0.523640 2 C px 9 0.506020 1 C pz + 15 -0.495092 2 C s 48 0.448908 10 C pz + 44 -0.430178 10 C pz 3 -0.411322 1 C px + 14 -0.394694 2 C pz 4 -0.342789 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.389698D-01 + MO Center= 1.5D-03, 2.9D-01, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.754556 10 C py 9 0.643220 1 C pz + 44 0.518931 10 C pz 16 -0.481086 2 C px + 48 -0.458504 10 C pz 43 -0.433625 10 C py + 29 -0.371992 6 C pz 15 0.351192 2 C s + 5 -0.342634 1 C pz 33 0.334046 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.800813D-01 + MO Center= 4.1D-01, 2.3D-01, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.040513 9 H s 18 0.995400 2 C pz + 38 -0.669036 9 H s 9 -0.617850 1 C pz + 33 -0.512302 6 C pz 14 -0.446510 2 C pz + 31 0.420376 6 C px 48 0.369510 10 C pz + 7 -0.363545 1 C px 51 -0.343246 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.945703D-01 + MO Center= 6.2D-01, -2.9D-02, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.854313 6 C pz 47 0.746448 10 C py + 29 -0.727270 6 C pz 48 0.635448 10 C pz + 18 -0.519907 2 C pz 44 -0.452645 10 C pz + 9 -0.358398 1 C pz 8 -0.330930 1 C py + 43 -0.324468 10 C py 15 0.302572 2 C s + + Vector 35 Occ=0.000000D+00 E= 8.000157D-01 + MO Center= 3.4D-01, 2.6D-01, -6.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.971445 2 C px 30 -0.835830 6 C s + 48 -0.702529 10 C pz 9 -0.682012 1 C pz + 18 0.613351 2 C pz 47 -0.585572 10 C py + 44 0.581362 10 C pz 17 -0.532999 2 C py + 28 -0.515364 6 C py 32 0.502657 6 C py + + Vector 36 Occ=0.000000D+00 E= 8.572238D-01 + MO Center= 1.5D-01, -2.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.111886 2 C py 47 0.890990 10 C py + 18 -0.839570 2 C pz 7 0.652788 1 C px + 13 -0.588297 2 C py 34 0.488724 7 H s + 14 0.458115 2 C pz 45 -0.450329 10 C s + 8 0.385084 1 C py 16 0.366170 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.692273D-01 + MO Center= 7.3D-01, -4.1D-01, 3.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.839154 2 C px 7 0.693286 1 C px + 12 -0.681519 2 C px 31 0.598308 6 C px + 36 -0.598216 8 H s 27 -0.436829 6 C px + 34 -0.402823 7 H s 17 0.364087 2 C py + 33 0.358813 6 C pz 48 -0.314804 10 C pz + + Vector 38 Occ=0.000000D+00 E= 9.081727D-01 + MO Center= -3.7D-01, -9.6D-02, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.623211 2 C py 8 -1.306367 1 C py + 30 0.856714 6 C s 16 -0.734460 2 C px + 45 -0.710374 10 C s 22 0.695393 4 H s + 50 0.655262 11 H s 7 0.612355 1 C px + 48 -0.598832 10 C pz 39 -0.546589 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.730803D-01 + MO Center= 3.4D-01, 3.1D-01, -2.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.400305 2 C px 46 -1.155324 10 C px + 52 0.888375 12 H s 30 -0.849022 6 C s + 6 0.753492 1 C s 32 -0.652464 6 C py + 8 0.632126 1 C py 39 -0.627629 9 H s + 37 0.618026 8 H s 38 0.513357 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.953613D-01 + MO Center= -4.8D-01, -1.9D-01, -1.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.136510 1 C pz 46 -1.042689 10 C px + 17 0.959702 2 C py 24 -0.905326 5 H s + 8 -0.866757 1 C py 45 -0.801047 10 C s + 20 0.759013 3 H s 7 0.664032 1 C px + 52 0.633486 12 H s 18 -0.605779 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.029037D+00 + MO Center= -2.3D-01, 3.1D-01, -3.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.997279 11 H s 46 0.882326 10 C px + 32 0.824209 6 C py 16 -0.711841 2 C px + 20 0.645686 3 H s 18 -0.632875 2 C pz + 49 -0.635434 11 H s 17 -0.594338 2 C py + 6 -0.560771 1 C s 35 0.544084 7 H s + + Vector 42 Occ=0.000000D+00 E= 1.062954D+00 + MO Center= -4.2D-01, -4.4D-01, 1.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.100116 4 H s 32 1.070789 6 C py + 35 0.919563 7 H s 37 -0.879324 8 H s + 20 -0.771032 3 H s 8 -0.715450 1 C py + 46 -0.657387 10 C px 31 0.622689 6 C px + 50 -0.603282 11 H s 21 -0.592375 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.081459D+00 + MO Center= 3.0D-01, -4.6D-01, 4.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.092800 8 H s 35 -0.851143 7 H s + 20 -0.824842 3 H s 31 -0.702135 6 C px + 32 -0.687619 6 C py 33 0.605290 6 C pz + 52 -0.571544 12 H s 19 0.540134 3 H s + 36 -0.506216 8 H s 21 -0.494505 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.092468D+00 + MO Center= -8.3D-01, -7.4D-01, 2.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.927424 5 H s 24 -0.790015 5 H s + 46 0.699135 10 C px 32 -0.622270 6 C py + 21 -0.559595 4 H s 31 -0.462261 6 C px + 22 0.431848 4 H s 17 -0.396096 2 C py + 45 0.377722 10 C s 20 0.313333 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.134967D+00 + MO Center= -4.4D-01, 4.6D-01, -6.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.442931 2 C py 47 1.218633 10 C py + 52 -0.919804 12 H s 50 -0.814233 11 H s + 24 0.702312 5 H s 49 0.647966 11 H s + 30 0.553420 6 C s 46 0.555083 10 C px + 7 0.531007 1 C px 16 -0.488424 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.140598D+00 + MO Center= 4.4D-01, -2.5D-01, 2.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.957316 7 H s 31 0.948877 6 C px + 24 0.811556 5 H s 37 -0.708776 8 H s + 47 -0.652568 10 C py 32 -0.639060 6 C py + 51 -0.634402 12 H s 17 -0.606749 2 C py + 52 0.556095 12 H s 33 0.525362 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.201644D+00 + MO Center= 2.5D-01, 3.3D-01, -1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.160565 2 C px 30 -1.929100 6 C s + 31 1.200243 6 C px 46 -1.187082 10 C px + 17 -0.998822 2 C py 6 0.951809 1 C s + 15 0.908101 2 C s 45 0.834117 10 C s + 18 0.764572 2 C pz 12 -0.687933 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.468331D+00 + MO Center= 3.4D-01, -4.6D-01, 9.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.167160 2 C px 17 1.826001 2 C py + 45 -1.828429 10 C s 30 -1.763697 6 C s + 32 -1.354287 6 C py 26 0.831762 6 C s + 31 -0.832687 6 C px 7 0.815712 1 C px + 37 0.798363 8 H s 11 0.716833 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.507424D+00 + MO Center= 8.0D-01, -5.5D-01, 2.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.666682 2 C py 30 2.424282 6 C s + 6 1.660876 1 C s 45 -1.560100 10 C s + 18 -1.481720 2 C pz 32 -1.334818 6 C py + 31 -1.164764 6 C px 26 -1.153945 6 C s + 35 -1.012313 7 H s 33 0.927649 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.716218D+00 + MO Center= 2.5D-01, 7.5D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.731080 10 C s 15 -2.043146 2 C s + 41 -1.716649 10 C s 6 1.568394 1 C s + 30 -0.978365 6 C s 17 -0.955892 2 C py + 47 -0.686350 10 C py 52 -0.677265 12 H s + 2 -0.602702 1 C s 16 0.603462 2 C px + + Vector 51 Occ=0.000000D+00 E= 1.847103D+00 + MO Center= 1.3D-01, -3.0D-01, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -3.455433 6 C s 15 3.404980 2 C s + 6 2.846066 1 C s 16 2.300936 2 C px + 45 -2.192643 10 C s 11 -1.204598 2 C s + 2 -1.179008 1 C s 32 -1.139668 6 C py + 26 1.036311 6 C s 17 0.950864 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.061946D+00 + MO Center= -4.6D-01, -3.3D-01, -7.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.161230 1 C s 15 -3.786938 2 C s + 30 1.597415 6 C s 2 -1.485797 1 C s + 11 1.380578 2 C s 17 1.141394 2 C py + 45 -0.872758 10 C s 7 0.848036 1 C px + 16 0.695337 2 C px 41 0.695567 10 C s center of mass -------------- - x = 0.12283882 y = -0.16782213 z = 0.06590702 + x = 0.12284412 y = -0.16782661 z = 0.06590255 moments of inertia (a.u.) ------------------ - 194.379064566073 -19.419564894192 -11.132120683805 - -19.419564894192 229.255026639651 55.975672586259 - -11.132120683805 55.975672586259 348.711779623825 + 194.378986558265 -19.419599695826 -11.133006842620 + -19.419599695826 229.254836963605 55.975644176844 + -11.133006842620 55.975644176844 348.710934830317 Multipole analysis of the density --------------------------------- @@ -30680,19 +48397,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.289969 -1.688287 -1.688287 3.086606 - 1 0 1 0 0.120117 2.773949 2.773949 -5.427780 - 1 0 0 1 -0.044405 -0.854138 -0.854138 1.663871 + 1 1 0 0 -0.289827 -1.688284 -1.688284 3.086741 + 1 0 1 0 0.120025 2.773960 2.773960 -5.427895 + 1 0 0 1 -0.044257 -0.854007 -0.854007 1.663758 - 2 2 0 0 -19.637906 -72.146524 -72.146524 124.655141 - 2 1 1 0 0.749769 -6.225001 -6.225001 13.199772 - 2 1 0 1 -0.355835 -3.351902 -3.351902 6.347969 - 2 0 2 0 -19.608320 -60.977776 -60.977776 102.347231 - 2 0 1 1 0.191640 17.380993 17.380993 -34.570346 - 2 0 0 2 -21.057467 -24.580179 -24.580179 28.102891 + 2 2 0 0 -19.637497 -72.146160 -72.146160 124.654824 + 2 1 1 0 0.749530 -6.225114 -6.225114 13.199757 + 2 1 0 1 -0.355708 -3.352052 -3.352052 6.348396 + 2 0 2 0 -19.607922 -60.977470 -60.977470 102.347019 + 2 0 1 1 0.191604 17.380900 17.380900 -34.570196 + 2 0 0 2 -21.057597 -24.580298 -24.580298 28.102999 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -30713,28 +48491,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.310043 -1.463242 0.314275 -0.001609 -0.000761 -0.007157 - 2 C 0.235958 -0.170707 0.186043 -0.011211 0.032675 -0.050401 - 3 H -2.876143 -2.173657 -1.528635 0.001040 0.001048 0.007167 - 4 H -3.780015 -0.179567 0.949952 0.004245 -0.005176 -0.002668 - 5 H -2.233017 -3.048596 1.602837 -0.000253 0.006786 -0.004763 - 6 C 2.402203 -1.337889 0.764790 -0.004264 -0.001438 -0.025386 - 7 H 2.414846 -2.946486 1.979340 -0.001573 0.019682 0.004361 - 8 H 4.170281 -0.320056 0.579165 -0.002815 0.000677 -0.000703 - 9 H 0.606970 0.350507 -2.773562 0.026094 -0.085328 -0.002594 - 10 C 0.306164 2.310278 -0.926118 -0.015792 0.020026 0.057941 - 11 H -1.169457 3.627236 -0.275167 0.006586 0.008790 0.026287 - 12 H 2.147455 3.232191 -0.904001 -0.000448 0.003019 -0.002085 + 1 C -2.310035 -1.463246 0.314263 -0.001608 -0.000762 -0.007159 + 2 C 0.235977 -0.170734 0.186023 -0.011201 0.032663 -0.050399 + 3 H -2.876149 -2.173655 -1.528643 0.001041 0.001049 0.007169 + 4 H -3.780009 -0.179560 0.949957 0.004242 -0.005175 -0.002667 + 5 H -2.233010 -3.048591 1.602831 -0.000253 0.006786 -0.004762 + 6 C 2.402207 -1.337878 0.764807 -0.004270 -0.001432 -0.025387 + 7 H 2.414836 -2.946470 1.979331 -0.001574 0.019685 0.004362 + 8 H 4.170265 -0.320054 0.579170 -0.002817 0.000675 -0.000703 + 9 H 0.606960 0.350499 -2.773559 0.026093 -0.085321 -0.002590 + 10 C 0.306159 2.310277 -0.926125 -0.015789 0.020021 0.057932 + 11 H -1.169455 3.627243 -0.275129 0.006584 0.008792 0.026287 + 12 H 2.147457 3.232183 -0.904007 -0.000447 0.003020 -0.002084 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.25640134739581 + neb: final energy -156.25640020263961 neb: running bead 8 NWChem DFT Module @@ -30744,6 +48522,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -30760,9 +48548,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -30791,7 +48579,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -30803,314 +48591,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 202.3 - Time prior to 1st pass: 202.3 + Time after variat. SCF: 35.8 + Time prior to 1st pass: 35.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.894D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3227481544 -2.77D+02 7.46D-04 1.09D-03 202.8 - d= 0,ls=0.0,diis 2 -156.3229654251 -2.17D-04 1.69D-04 2.96D-05 203.1 - d= 0,ls=0.0,diis 3 -156.3229661752 -7.50D-07 8.26D-05 3.14D-05 203.4 - d= 0,ls=0.0,diis 4 -156.3229699433 -3.77D-06 2.67D-05 1.20D-06 203.7 - d= 0,ls=0.0,diis 5 -156.3229700686 -1.25D-07 9.20D-06 4.18D-07 204.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3229701229 -5.43D-08 1.71D-06 4.25D-09 204.3 - d= 0,ls=0.0,diis 7 -156.3229701236 -7.58D-10 6.48D-07 2.47D-10 204.6 + d= 0,ls=0.0,diis 1 -156.3227456622 -2.77D+02 7.46D-04 1.09D-03 35.9 + d= 0,ls=0.0,diis 2 -156.3229628502 -2.17D-04 1.70D-04 3.01D-05 35.9 + d= 0,ls=0.0,diis 3 -156.3229635334 -6.83D-07 8.37D-05 3.23D-05 35.9 + d= 0,ls=0.0,diis 4 -156.3229674178 -3.88D-06 2.69D-05 1.22D-06 36.0 + d= 0,ls=0.0,diis 5 -156.3229675455 -1.28D-07 9.23D-06 4.24D-07 36.0 - Total DFT energy = -156.322970123635 - One electron energy = -447.848782695706 - Coulomb energy = 195.188576745506 - Exchange-Corr. energy = -24.598545811110 - Nuclear repulsion energy = 120.935781637675 + Total DFT energy = -156.322967545497 + One electron energy = -447.849867661614 + Coulomb energy = 195.189731393156 + Exchange-Corr. energy = -24.598599780448 + Nuclear repulsion energy = 120.935768503409 - Numeric. integr. density = 31.999980425612 + Numeric. integr. density = 31.999980432237 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012749D+01 + MO Center= 1.4D-01, -1.1D-01, 1.1D-01, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.983134 2 C s 11 0.110915 2 C s + 15 -0.098881 2 C s 40 -0.071784 10 C s + 30 0.032863 6 C s 1 -0.025073 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.012374D+01 + MO Center= 1.8D-01, 1.2D+00, -5.6D-01, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983350 10 C s 41 0.111523 10 C s + 45 -0.089937 10 C s 10 0.071301 2 C s + 1 -0.026903 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011301D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985659 1 C s 2 0.112607 1 C s + 6 -0.095483 1 C s 10 0.026540 2 C s + Vector 4 Occ=2.000000D+00 E=-1.008871D+01 MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985396 6 C s + 25 0.985396 6 C s 26 0.106922 6 C s + 30 -0.082416 6 C s 15 0.025101 2 C s - Vector 5 Occ=2.000000D+00 E=-8.203273D-01 + Vector 5 Occ=2.000000D+00 E=-8.203285D-01 MO Center= 1.2D-01, -1.3D-02, -2.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.353266 2 C s 45 0.256328 10 C s - 6 0.202309 1 C s 30 0.170226 6 C s - 11 0.169168 2 C s 10 -0.165740 2 C s + 15 0.353267 2 C s 45 0.256324 10 C s + 6 0.202315 1 C s 30 0.170221 6 C s + 11 0.169167 2 C s 10 -0.165740 2 C s + 40 -0.110513 10 C s 41 0.108876 10 C s + 26 0.103554 6 C s 25 -0.093391 6 C s - Vector 6 Occ=2.000000D+00 E=-6.966110D-01 + Vector 6 Occ=2.000000D+00 E=-6.966126D-01 MO Center= -6.8D-01, -2.6D-01, -1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.544371 1 C s 45 -0.349221 10 C s - 1 -0.177631 1 C s 2 0.167743 1 C s + 6 0.544372 1 C s 45 -0.349218 10 C s + 1 -0.177630 1 C s 2 0.167743 1 C s + 40 0.114711 10 C s 12 -0.113201 2 C px + 41 -0.108111 10 C s 23 0.107297 5 H s + 13 -0.103931 2 C py 19 0.102276 3 H s - Vector 7 Occ=2.000000D+00 E=-6.746298D-01 + Vector 7 Occ=2.000000D+00 E=-6.746288D-01 MO Center= 6.0D-01, -1.0D-01, 1.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.419902 6 C s 45 -0.361563 10 C s + 30 0.419900 6 C s 45 -0.361562 10 C s 26 0.176416 6 C s 25 -0.169133 6 C s + 12 0.147233 2 C px 6 -0.144568 1 C s + 13 -0.125135 2 C py 40 0.118730 10 C s + 41 -0.114987 10 C s 34 0.104636 7 H s - Vector 8 Occ=2.000000D+00 E=-5.199456D-01 + Vector 8 Occ=2.000000D+00 E=-5.199451D-01 MO Center= 3.4D-01, 3.2D-02, 9.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.466493 2 C s 30 -0.256852 6 C s - 45 -0.254091 10 C s 43 -0.187372 10 C py - 6 -0.181414 1 C s 27 -0.158654 6 C px + 15 0.466493 2 C s 30 -0.256849 6 C s + 45 -0.254096 10 C s 43 -0.187369 10 C py + 6 -0.181417 1 C s 27 -0.158648 6 C px + 3 0.146408 1 C px 10 -0.124638 2 C s + 11 0.123360 2 C s 51 -0.116557 12 H s Vector 9 Occ=2.000000D+00 E=-4.640859D-01 MO Center= -2.6D-02, 2.5D-01, -1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.190271 10 C py 49 0.167957 11 H s + 43 0.190268 10 C py 49 0.167960 11 H s + 14 0.145511 2 C pz 3 0.131311 1 C px + 47 0.130186 10 C py 42 -0.127355 10 C px + 50 0.125098 11 H s 5 0.122744 1 C pz + 27 -0.121975 6 C px 19 -0.120275 3 H s Vector 10 Occ=2.000000D+00 E=-4.483646D-01 MO Center= 3.0D-01, -1.6D-01, 1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.198594 6 C px 42 -0.193543 10 C px - 4 0.190766 1 C py 12 -0.188646 2 C px - 30 0.175282 6 C s + 27 0.198598 6 C px 42 -0.193538 10 C px + 4 0.190771 1 C py 12 -0.188638 2 C px + 30 0.175291 6 C s 51 -0.144008 12 H s + 16 -0.141127 2 C px 46 -0.139917 10 C px + 23 -0.136176 5 H s 8 0.132581 1 C py - Vector 11 Occ=2.000000D+00 E=-4.335566D-01 + Vector 11 Occ=2.000000D+00 E=-4.335579D-01 MO Center= -3.9D-02, -3.1D-01, 9.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.216212 6 C py 44 0.166386 10 C pz - 21 0.156929 4 H s + 28 0.216214 6 C py 44 0.166379 10 C pz + 21 0.156931 4 H s 3 -0.147276 1 C px + 13 0.141769 2 C py 32 0.140106 6 C py + 34 -0.140050 7 H s 22 0.134025 4 H s + 39 -0.129130 9 H s 4 0.128347 1 C py - Vector 12 Occ=2.000000D+00 E=-3.940829D-01 + Vector 12 Occ=2.000000D+00 E=-3.940834D-01 MO Center= -7.1D-01, -3.0D-01, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.300604 1 C pz 9 0.239616 1 C pz - 19 -0.207351 3 H s 20 -0.189859 3 H s + 5 0.300601 1 C pz 9 0.239615 1 C pz + 19 -0.207349 3 H s 20 -0.189861 3 H s + 43 -0.140019 10 C py 44 -0.127651 10 C pz + 49 -0.127985 11 H s 47 -0.126994 10 C py + 38 0.116380 9 H s 48 -0.109218 10 C pz - Vector 13 Occ=2.000000D+00 E=-3.709781D-01 + Vector 13 Occ=2.000000D+00 E=-3.709785D-01 MO Center= -3.6D-01, -4.4D-01, 2.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.242742 1 C py 23 -0.200104 5 H s - 8 0.197958 1 C py 24 -0.186808 5 H s - 27 -0.179985 6 C px 42 0.157837 10 C px - 21 0.155389 4 H s 22 0.150588 4 H s + 4 0.242744 1 C py 23 -0.200106 5 H s + 8 0.197960 1 C py 24 -0.186810 5 H s + 27 -0.179983 6 C px 42 0.157843 10 C px + 21 0.155381 4 H s 22 0.150580 4 H s + 3 -0.141785 1 C px 36 -0.132848 8 H s - Vector 14 Occ=2.000000D+00 E=-3.496013D-01 + Vector 14 Occ=2.000000D+00 E=-3.496027D-01 MO Center= 1.2D-01, 1.9D-01, -5.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.259021 2 C px 3 0.248859 1 C px - 42 0.213049 10 C px 52 0.195845 12 H s - 7 0.193520 1 C px 27 0.185683 6 C px - 46 0.175088 10 C px 51 0.172833 12 H s - 16 -0.164080 2 C px + 12 -0.259022 2 C px 3 0.248860 1 C px + 42 0.213047 10 C px 52 0.195839 12 H s + 7 0.193521 1 C px 27 0.185694 6 C px + 46 0.175089 10 C px 51 0.172830 12 H s + 16 -0.164081 2 C px 37 0.147735 8 H s Vector 15 Occ=2.000000D+00 E=-3.275106D-01 MO Center= 3.0D-01, 1.7D-01, -1.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.272265 2 C py 44 0.237173 10 C pz - 17 0.201944 2 C py 48 0.197269 10 C pz - 39 -0.171355 9 H s 43 -0.166987 10 C py - 29 0.163877 6 C pz 35 0.162832 7 H s + 13 0.272263 2 C py 44 0.237163 10 C pz + 17 0.201944 2 C py 48 0.197260 10 C pz + 39 -0.171368 9 H s 43 -0.166993 10 C py + 29 0.163879 6 C pz 35 0.162831 7 H s + 34 0.144297 7 H s 33 0.136423 6 C pz - Vector 16 Occ=2.000000D+00 E=-2.244192D-01 + Vector 16 Occ=2.000000D+00 E=-2.244183D-01 MO Center= 6.5D-01, -3.0D-01, 1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.316247 6 C pz 18 0.314340 2 C pz - 14 0.286087 2 C pz 29 0.282978 6 C pz - 32 0.217997 6 C py 28 0.203931 6 C py - 39 0.189399 9 H s 44 -0.161239 10 C pz - 48 -0.159023 10 C pz + 33 0.316245 6 C pz 18 0.314343 2 C pz + 14 0.286087 2 C pz 29 0.282976 6 C pz + 32 0.218000 6 C py 28 0.203935 6 C py + 39 0.189412 9 H s 44 -0.161232 10 C pz + 48 -0.159016 10 C pz 20 0.118262 3 H s - Vector 17 Occ=0.000000D+00 E= 4.071327D-02 + Vector 17 Occ=0.000000D+00 E= 4.071222D-02 MO Center= 4.8D-01, -4.0D-01, 1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.621195 2 C pz 33 -0.528144 6 C pz - 20 0.400685 3 H s 14 0.351100 2 C pz - 39 0.334864 9 H s 32 -0.331188 6 C py - 29 -0.265166 6 C pz 17 0.230836 2 C py - 50 -0.184717 11 H s 22 -0.173643 4 H s + 18 0.621196 2 C pz 33 -0.528144 6 C pz + 20 0.400705 3 H s 14 0.351099 2 C pz + 39 0.334925 9 H s 32 -0.331179 6 C py + 29 -0.265165 6 C pz 17 0.230826 2 C py + 50 -0.184695 11 H s 22 -0.173640 4 H s - Vector 18 Occ=0.000000D+00 E= 8.593226D-02 + Vector 18 Occ=0.000000D+00 E= 8.592190D-02 MO Center= -1.1D-01, 6.5D-01, -9.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.145084 10 C s 39 1.123217 9 H s - 50 0.615160 11 H s 48 0.580021 10 C pz - 6 -0.566699 1 C s 22 0.405306 4 H s - 20 0.395714 3 H s 30 -0.309142 6 C s - 7 0.295828 1 C px 15 -0.228951 2 C s + 45 -1.145021 10 C s 39 1.123270 9 H s + 50 0.615034 11 H s 48 0.580098 10 C pz + 6 -0.566580 1 C s 22 0.405244 4 H s + 20 0.395638 3 H s 30 -0.309096 6 C s + 7 0.295787 1 C px 15 -0.228895 2 C s - Vector 19 Occ=0.000000D+00 E= 1.380695D-01 + Vector 19 Occ=0.000000D+00 E= 1.380698D-01 MO Center= 2.9D-01, -1.2D-01, 1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.174349 1 C s 52 -0.991646 12 H s - 24 -0.985584 5 H s 37 -0.680712 8 H s - 30 0.588791 6 C s 46 0.565511 10 C px - 31 0.484831 6 C px 35 -0.468264 7 H s - 39 0.412291 9 H s 47 0.376423 10 C py + 6 1.174505 1 C s 52 -0.991595 12 H s + 24 -0.985606 5 H s 37 -0.680695 8 H s + 30 0.588812 6 C s 46 0.565431 10 C px + 31 0.484809 6 C px 35 -0.468281 7 H s + 39 0.412255 9 H s 47 0.376461 10 C py - Vector 20 Occ=0.000000D+00 E= 1.699687D-01 + Vector 20 Occ=0.000000D+00 E= 1.699713D-01 MO Center= 4.8D-01, -2.4D-02, 2.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.907222 7 H s 37 -0.783678 8 H s - 50 0.768615 11 H s 52 -0.747132 12 H s - 46 0.641807 10 C px 24 0.627485 5 H s - 32 0.547885 6 C py 48 -0.479639 10 C pz - 7 0.461852 1 C px 8 0.433914 1 C py + 35 0.906964 7 H s 37 -0.783631 8 H s + 50 0.768772 11 H s 52 -0.747387 12 H s + 46 0.642002 10 C px 24 0.627243 5 H s + 32 0.547746 6 C py 48 -0.479687 10 C pz + 7 0.462090 1 C px 8 0.433613 1 C py - Vector 21 Occ=0.000000D+00 E= 1.725378D-01 + Vector 21 Occ=0.000000D+00 E= 1.725350D-01 MO Center= -1.0D+00, -1.2D-01, 1.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.401174 4 H s 6 -0.940418 1 C s - 8 -0.799071 1 C py 39 -0.618671 9 H s - 24 -0.608038 5 H s 50 0.503312 11 H s - 7 0.492672 1 C px 45 0.472068 10 C s - 47 -0.455889 10 C py 35 -0.435409 7 H s + 22 1.401117 4 H s 6 -0.940408 1 C s + 8 -0.799231 1 C py 39 -0.618376 9 H s + 24 -0.608339 5 H s 50 0.502915 11 H s + 7 0.492520 1 C px 45 0.472091 10 C s + 47 -0.455782 10 C py 35 -0.435827 7 H s - Vector 22 Occ=0.000000D+00 E= 1.835552D-01 + Vector 22 Occ=0.000000D+00 E= 1.835562D-01 MO Center= -5.9D-01, 2.7D-01, -2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.529678 1 C s 50 1.201041 11 H s - 20 -1.048355 3 H s 45 -1.007503 10 C s - 47 -0.667216 10 C py 24 -0.615927 5 H s - 52 0.522863 12 H s 30 -0.428946 6 C s - 48 -0.427470 10 C pz 37 0.405505 8 H s + 6 1.529553 1 C s 50 1.201123 11 H s + 20 -1.048422 3 H s 45 -1.007392 10 C s + 47 -0.667270 10 C py 24 -0.615867 5 H s + 52 0.522707 12 H s 30 -0.429029 6 C s + 48 -0.427466 10 C pz 37 0.405512 8 H s - Vector 23 Occ=0.000000D+00 E= 2.019921D-01 + Vector 23 Occ=0.000000D+00 E= 2.019958D-01 MO Center= 1.2D+00, -8.0D-02, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.796894 6 C s 45 -1.266413 10 C s - 37 -1.131984 8 H s 35 -1.061781 7 H s - 52 0.854749 12 H s 50 0.562554 11 H s - 6 -0.549822 1 C s 17 0.358290 2 C py - 31 0.346624 6 C px 15 0.342578 2 C s + 30 1.796879 6 C s 45 -1.266517 10 C s + 37 -1.131952 8 H s 35 -1.061785 7 H s + 52 0.854797 12 H s 50 0.562615 11 H s + 6 -0.549722 1 C s 17 0.358303 2 C py + 31 0.346605 6 C px 15 0.342598 2 C s - Vector 24 Occ=0.000000D+00 E= 2.098171D-01 + Vector 24 Occ=0.000000D+00 E= 2.098131D-01 MO Center= -1.2D+00, -6.2D-01, -2.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.437417 3 H s 9 1.254884 1 C pz - 22 -0.919820 4 H s 24 -0.693907 5 H s - 15 0.552015 2 C s 45 -0.478364 10 C s - 50 0.471127 11 H s 30 -0.453703 6 C s - 39 -0.420692 9 H s 18 -0.366746 2 C pz + 20 1.437246 3 H s 9 1.254835 1 C pz + 22 -0.919929 4 H s 24 -0.693973 5 H s + 15 0.551960 2 C s 45 -0.478529 10 C s + 50 0.471251 11 H s 30 -0.453759 6 C s + 39 -0.420638 9 H s 18 -0.366725 2 C pz - Vector 25 Occ=0.000000D+00 E= 2.393475D-01 + Vector 25 Occ=0.000000D+00 E= 2.393505D-01 MO Center= 1.5D-01, -2.9D-01, 3.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.044760 5 H s 35 -0.957426 7 H s - 52 -0.878681 12 H s 46 0.813522 10 C px - 50 0.736904 11 H s 22 -0.707195 4 H s - 37 0.705959 8 H s 7 -0.633569 1 C px - 8 0.631397 1 C py 6 -0.556703 1 C s + 24 1.044727 5 H s 35 -0.957447 7 H s + 52 -0.878701 12 H s 46 0.813553 10 C px + 50 0.736955 11 H s 22 -0.707169 4 H s + 37 0.705976 8 H s 7 -0.633563 1 C px + 8 0.631370 1 C py 6 -0.556695 1 C s - Vector 26 Occ=0.000000D+00 E= 2.629527D-01 + Vector 26 Occ=0.000000D+00 E= 2.629531D-01 MO Center= -3.5D-01, -1.5D-01, 3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.944001 2 C s 6 -1.144158 1 C s - 7 -1.016738 1 C px 45 -1.009605 10 C s - 47 0.969787 10 C py 30 -0.754759 6 C s - 16 -0.709154 2 C px 8 -0.694922 1 C py - 35 0.457935 7 H s 31 0.453024 6 C px + 15 2.944027 2 C s 6 -1.144157 1 C s + 7 -1.016734 1 C px 45 -1.009602 10 C s + 47 0.969768 10 C py 30 -0.754808 6 C s + 16 -0.709148 2 C px 8 -0.694934 1 C py + 35 0.457950 7 H s 31 0.453017 6 C px - Vector 27 Occ=0.000000D+00 E= 3.500602D-01 + Vector 27 Occ=0.000000D+00 E= 3.500629D-01 MO Center= 3.3D-01, 5.6D-02, -1.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.864572 2 C py 45 -1.597942 10 C s - 16 1.483728 2 C px 47 1.422734 10 C py - 32 -1.295538 6 C py 7 1.210278 1 C px - 6 1.129808 1 C s 37 1.115864 8 H s - 35 -1.059021 7 H s 15 0.781011 2 C s + 17 1.864592 2 C py 45 -1.597909 10 C s + 16 1.483733 2 C px 47 1.422747 10 C py + 32 -1.295540 6 C py 7 1.210309 1 C px + 6 1.129833 1 C s 37 1.115864 8 H s + 35 -1.059043 7 H s 15 0.780951 2 C s - Vector 28 Occ=0.000000D+00 E= 4.345211D-01 + Vector 28 Occ=0.000000D+00 E= 4.345242D-01 MO Center= 1.0D+00, -5.5D-01, 3.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.910369 6 C s 16 -2.563479 2 C px - 31 -2.495820 6 C px 15 -2.244038 2 C s - 17 1.526973 2 C py 32 1.141841 6 C py - 18 -0.990343 2 C pz 8 -0.857804 1 C py - 46 0.849956 10 C px 33 -0.820342 6 C pz + 30 2.910332 6 C s 16 -2.563469 2 C px + 31 -2.495796 6 C px 15 -2.243993 2 C s + 17 1.526968 2 C py 32 1.141837 6 C py + 18 -0.990354 2 C pz 8 -0.857816 1 C py + 46 0.849969 10 C px 33 -0.820370 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.466796D-01 + Vector 29 Occ=0.000000D+00 E= 6.466779D-01 MO Center= -5.2D-01, 1.2D-01, -1.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.595190 1 C py 46 -0.545266 10 C px - 4 -0.465158 1 C py 42 0.453410 10 C px - 47 -0.431129 10 C py 9 -0.380026 1 C pz - 23 0.373711 5 H s 15 -0.365132 2 C s - 51 0.323190 12 H s 43 0.300760 10 C py + 8 0.595206 1 C py 46 -0.545293 10 C px + 4 -0.465165 1 C py 42 0.453419 10 C px + 47 -0.431088 10 C py 9 -0.380024 1 C pz + 23 0.373707 5 H s 15 -0.365125 2 C s + 51 0.323195 12 H s 43 0.300744 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.831768D-01 + MO Center= -3.5D-01, -5.2D-01, 9.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.973400 1 C px 3 -0.683072 1 C px + 16 0.625711 2 C px 32 -0.481551 6 C py + 46 -0.472801 10 C px 6 0.361734 1 C s + 31 -0.355801 6 C px 15 -0.339863 2 C s + 27 0.315504 6 C px 34 -0.280505 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.214790D-01 + MO Center= -1.0D-01, -5.1D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.625036 1 C py 9 0.624153 1 C pz + 14 -0.437281 2 C pz 33 0.438546 6 C pz + 7 0.416027 1 C px 29 -0.405725 6 C pz + 16 0.386006 2 C px 5 -0.368580 1 C pz + 19 0.366557 3 H s 28 -0.363660 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.260278D-01 + MO Center= 3.0D-01, 4.5D-01, -2.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.990270 10 C py 16 -0.722077 2 C px + 43 -0.557133 10 C py 15 0.508002 2 C s + 30 0.499548 6 C s 17 0.486618 2 C py + 44 0.481445 10 C pz 48 -0.433501 10 C pz + 9 0.430652 1 C pz 29 -0.423516 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.764318D-01 + MO Center= 3.0D-01, 2.4D-01, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.822545 2 C pz 48 -0.822627 10 C pz + 47 -0.794817 10 C py 33 -0.696079 6 C pz + 44 0.622051 10 C pz 29 0.545451 6 C pz + 8 0.496453 1 C py 30 -0.459271 6 C s + 17 -0.423382 2 C py 45 0.379594 10 C s + + Vector 34 Occ=0.000000D+00 E= 8.059985D-01 + MO Center= 1.5D-01, -9.8D-02, 5.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.031869 2 C px 30 -0.939047 6 C s + 9 -0.922293 1 C pz 18 0.695202 2 C pz + 17 -0.595143 2 C py 32 0.580602 6 C py + 28 -0.544092 6 C py 45 0.515027 10 C s + 46 -0.460116 10 C px 6 0.443696 1 C s + + Vector 35 Occ=0.000000D+00 E= 8.286616D-01 + MO Center= 4.3D-01, 5.4D-01, -1.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.711745 10 C py 17 0.643206 2 C py + 39 0.601085 9 H s 13 -0.547673 2 C py + 33 -0.520328 6 C pz 18 0.461548 2 C pz + 49 -0.438483 11 H s 48 0.435830 10 C pz + 9 -0.420272 1 C pz 51 -0.374564 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.616978D-01 + MO Center= 8.0D-01, -6.5D-01, 5.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.840406 2 C pz 17 -0.710497 2 C py + 47 -0.683487 10 C py 34 -0.674543 7 H s + 31 0.504860 6 C px 36 -0.506606 8 H s + 14 -0.482355 2 C pz 13 0.395466 2 C py + 45 0.384985 10 C s 9 -0.338591 1 C pz + + Vector 37 Occ=0.000000D+00 E= 8.686770D-01 + MO Center= 6.0D-02, -2.9D-01, 2.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.798710 1 C px 16 0.768048 2 C px + 18 -0.706908 2 C pz 12 -0.638089 2 C px + 17 0.548930 2 C py 48 -0.489880 10 C pz + 8 0.450164 1 C py 39 -0.435671 9 H s + 36 -0.433200 8 H s 33 0.399474 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.185036D-01 + MO Center= -2.8D-01, -1.2D-01, -2.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.468786 2 C py 8 -1.202114 1 C py + 48 -0.954555 10 C pz 30 0.766156 6 C s + 16 -0.756832 2 C px 7 0.719924 1 C px + 39 -0.711937 9 H s 22 0.701484 4 H s + 50 0.618415 11 H s 47 -0.607781 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.821901D-01 + MO Center= 5.6D-01, 5.3D-01, -3.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.513030 10 C px 16 -1.214863 2 C px + 52 -1.106800 12 H s 6 -0.869006 1 C s + 37 -0.824079 8 H s 32 0.792378 6 C py + 17 -0.721247 2 C py 42 -0.713080 10 C px + 50 0.712114 11 H s 31 0.590428 6 C px + + Vector 40 Occ=0.000000D+00 E= 9.957878D-01 + MO Center= -7.0D-01, -4.1D-01, -2.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.030948 1 C pz 8 -0.868195 1 C py + 20 0.821916 3 H s 24 -0.790001 5 H s + 30 0.775904 6 C s 18 -0.738037 2 C pz + 16 -0.653713 2 C px 45 -0.553910 10 C s + 7 0.547490 1 C px 19 -0.540836 3 H s + + Vector 41 Occ=0.000000D+00 E= 1.021339D+00 + MO Center= -3.2D-01, 5.7D-01, -1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.924480 11 H s 46 0.758958 10 C px + 49 -0.761950 11 H s 39 -0.627269 9 H s + 18 -0.582425 2 C pz 24 0.503356 5 H s + 8 0.483793 1 C py 17 -0.467061 2 C py + 42 -0.393492 10 C px 21 -0.388083 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.062376D+00 + MO Center= 2.3D-01, -3.3D-01, 3.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.168146 6 C py 37 -1.127755 8 H s + 35 1.072877 7 H s 22 0.932736 4 H s + 31 0.796650 6 C px 46 -0.760498 10 C px + 50 -0.687273 11 H s 8 -0.681713 1 C py + 52 0.593100 12 H s 28 -0.576493 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.077297D+00 + MO Center= -3.4D-01, -4.7D-01, -3.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.083121 3 H s 39 -0.728495 9 H s + 19 -0.720956 3 H s 37 -0.716316 8 H s + 35 0.689890 7 H s 22 -0.661011 4 H s + 16 -0.539256 2 C px 32 0.532501 6 C py + 21 0.466930 4 H s 33 -0.465284 6 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088592D+00 + MO Center= -7.9D-01, -5.6D-01, 2.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.876643 5 H s 46 0.759343 10 C px + 24 -0.691519 5 H s 21 -0.588134 4 H s + 31 -0.577844 6 C px 32 -0.574063 6 C py + 22 0.522351 4 H s 37 0.390848 8 H s + 49 0.363185 11 H s 51 -0.360208 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.130008D+00 + MO Center= -9.3D-01, -2.3D-01, 1.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.099216 5 H s 17 0.898634 2 C py + 46 0.750825 10 C px 47 0.714974 10 C py + 6 -0.685446 1 C s 30 0.676717 6 C s + 23 -0.650574 5 H s 49 0.651500 11 H s + 16 -0.624785 2 C px 9 -0.589924 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.140700D+00 + MO Center= 1.0D+00, 2.2D-01, 5.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.086503 6 C px 47 1.064862 10 C py + 17 0.999778 2 C py 35 0.974887 7 H s + 52 -0.961865 12 H s 37 0.792024 8 H s + 16 -0.782889 2 C px 32 0.714873 6 C py + 51 0.699126 12 H s 33 -0.644653 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.193940D+00 + MO Center= 1.2D-01, 2.6D-01, -2.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.871249 2 C px 30 -1.799206 6 C s + 31 1.135007 6 C px 45 1.008527 10 C s + 17 -0.972934 2 C py 18 0.801887 2 C pz + 15 0.791940 2 C s 46 -0.723223 10 C px + 6 0.689845 1 C s 8 0.682143 1 C py + + Vector 48 Occ=0.000000D+00 E= 1.451119D+00 + MO Center= 4.6D-01, -4.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.543383 6 C s 16 -1.342096 2 C px + 26 -1.274761 6 C s 11 -0.888990 2 C s + 15 0.751450 2 C s 37 -0.724172 8 H s + 2 -0.635306 1 C s 45 0.618479 10 C s + 7 -0.575888 1 C px 35 -0.553026 7 H s + + Vector 49 Occ=0.000000D+00 E= 1.491674D+00 + MO Center= 7.4D-01, -4.9D-01, 2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.289093 2 C py 45 -2.142967 10 C s + 32 -2.105861 6 C py 16 1.949299 2 C px + 6 1.559493 1 C s 18 -1.466540 2 C pz + 31 -1.445682 6 C px 33 1.065341 6 C pz + 35 -0.870742 7 H s 30 0.713051 6 C s + + Vector 50 Occ=0.000000D+00 E= 1.771366D+00 + MO Center= 1.9D-01, -4.1D-02, -2.3D-04, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.727930 1 C s 30 -2.534172 6 C s + 45 2.321324 10 C s 16 1.476415 2 C px + 41 -1.233011 10 C s 2 -1.166769 1 C s + 26 1.035126 6 C s 32 -0.745483 6 C py + 24 -0.501847 5 H s 31 0.502087 6 C px + + Vector 51 Occ=0.000000D+00 E= 1.840573D+00 + MO Center= 4.3D-01, 1.8D-01, 8.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.051587 2 C s 30 -3.254526 6 C s + 45 -3.114819 10 C s 11 -1.649390 2 C s + 16 1.431462 2 C px 41 1.063437 10 C s + 26 0.797806 6 C s 31 0.764065 6 C px + 32 -0.673789 6 C py 47 0.663808 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.050823D+00 + MO Center= -6.4D-01, -1.8D-01, -9.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.591738 1 C s 45 -2.673256 10 C s + 15 -1.982967 2 C s 17 1.868734 2 C py + 2 -1.631414 1 C s 16 1.404199 2 C px + 41 1.160153 10 C s 7 0.896982 1 C px + 30 0.789123 6 C s 11 0.773673 2 C s center of mass -------------- - x = 0.14002376 y = -0.20198822 z = 0.07789043 + x = 0.14002702 y = -0.20198494 z = 0.07789350 moments of inertia (a.u.) ------------------ - 199.574242672840 -21.670755371174 -16.084315528349 - -21.670755371174 236.314848047962 64.535971307991 - -16.084315528349 64.535971307991 342.813727267357 + 199.574948942113 -21.670400011677 -16.084695675378 + -21.670400011677 236.313812963306 64.535746470166 + -16.084695675378 64.535746470166 342.813847403557 Multipole analysis of the density --------------------------------- @@ -31119,72 +49166,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.205678 -1.865260 -1.865260 3.524841 - 1 0 1 0 0.078058 3.188556 3.188556 -6.299055 - 1 0 0 1 -0.047669 -1.008566 -1.008566 1.969462 + 1 1 0 0 -0.205672 -1.865298 -1.865298 3.524925 + 1 0 1 0 0.078125 3.188548 3.188548 -6.298971 + 1 0 0 1 -0.047564 -1.008552 -1.008552 1.969540 - 2 2 0 0 -19.368171 -71.408201 -71.408201 123.448231 - 2 1 1 0 0.576159 -6.886780 -6.886780 14.349719 - 2 1 0 1 -0.181724 -4.865359 -4.865359 9.548994 - 2 0 2 0 -19.512908 -60.208162 -60.208162 100.903416 - 2 0 1 1 -0.052434 20.135565 20.135565 -40.323564 - 2 0 0 2 -20.805591 -27.231613 -27.231613 33.657634 + 2 2 0 0 -19.368134 -71.407963 -71.407963 123.447792 + 2 1 1 0 0.576139 -6.886710 -6.886710 14.349560 + 2 1 0 1 -0.181703 -4.865483 -4.865483 9.549264 + 2 0 2 0 -19.512612 -60.208211 -60.208211 100.903811 + 2 0 1 1 -0.052500 20.135471 20.135471 -40.323442 + 2 0 0 2 -20.805810 -27.231724 -27.231724 33.657638 - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.282161 -1.508215 0.327816 -0.001627 -0.001051 -0.006016 - 2 C 0.266218 -0.223607 0.214858 -0.006516 0.017681 -0.042667 - 3 H -2.896227 -2.132777 -1.538381 -0.000026 0.000164 0.005682 - 4 H -3.726339 -0.230854 1.045367 0.003719 -0.003915 -0.002318 - 5 H -2.200959 -3.150210 1.550510 0.000155 0.005878 -0.003545 - 6 C 2.402688 -1.324402 0.931889 -0.003928 -0.001782 -0.018290 - 7 H 2.392045 -2.984478 2.088820 -0.002267 0.015563 0.003177 - 8 H 4.187281 -0.335751 0.754232 -0.002269 0.000285 -0.000631 - 9 H 0.335707 0.842001 -2.929990 0.019386 -0.071060 -0.004038 - 10 C 0.335183 2.220411 -1.074455 -0.011310 0.025627 0.046342 - 11 H -1.087578 3.574133 -0.357490 0.004738 0.009576 0.024578 - 12 H 2.189345 3.133763 -1.044258 -0.000055 0.003035 -0.002273 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -156.32297012363506 - neb: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -31199,9 +49192,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -31230,7 +49223,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -31242,337 +49235,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 205.2 - Time prior to 1st pass: 205.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.932D+05 #integrals = 8.865D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3613081282 -2.77D+02 3.26D-04 2.34D-04 206.0 - d= 0,ls=0.0,diis 2 -156.3613488215 -4.07D-05 7.35D-05 6.13D-06 206.3 - d= 0,ls=0.0,diis 3 -156.3613486871 1.34D-07 4.24D-05 8.38D-06 206.7 - d= 0,ls=0.0,diis 4 -156.3613496964 -1.01D-06 1.28D-05 4.15D-07 207.0 - d= 0,ls=0.0,diis 5 -156.3613497474 -5.10D-08 3.44D-06 6.30D-08 207.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3613497555 -8.08D-09 5.56D-07 3.83D-10 207.5 - d= 0,ls=0.0,diis 7 -156.3613497555 -6.58D-11 2.10D-07 3.44D-11 207.8 - - - Total DFT energy = -156.361349755533 - One electron energy = -446.555032787944 - Coulomb energy = 194.556827271941 - Exchange-Corr. energy = -24.610339526389 - Nuclear repulsion energy = 120.247195286859 - - Numeric. integr. density = 32.000009464540 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009582D+01 - MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985253 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.102356D-01 - MO Center= 1.2D-01, -7.8D-02, 1.5D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.333716 2 C s 45 0.255502 10 C s - 6 0.221587 1 C s 30 0.189198 6 C s - 11 0.171058 2 C s 10 -0.163173 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.931131D-01 - MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.512111 1 C s 45 -0.410643 10 C s - 1 -0.166754 1 C s 2 0.157315 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.776293D-01 - MO Center= 5.1D-01, -1.7D-01, 1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.417449 6 C s 45 -0.335882 10 C s - 6 -0.216877 1 C s 26 0.175681 6 C s - 25 -0.167225 6 C s 12 0.154018 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.180856D-01 - MO Center= 4.2D-01, -2.1D-01, 2.0D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.469131 2 C s 30 -0.270172 6 C s - 45 -0.215332 10 C s 6 -0.183883 1 C s - 27 -0.177773 6 C px 43 -0.152592 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.524465D-01 - MO Center= 1.8D-01, 4.1D-02, 3.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.194897 10 C py 49 0.158858 11 H s - 28 -0.155114 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.461991D-01 - MO Center= 3.0D-01, -1.7D-01, 1.2D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.204684 2 C px 42 0.196122 10 C px - 4 -0.171649 1 C py 27 -0.168911 6 C px - - Vector 11 Occ=2.000000D+00 E=-4.391589D-01 - MO Center= -1.6D-01, 6.1D-02, -1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.231319 10 C pz 38 -0.161821 9 H s - 48 0.161454 10 C pz 4 0.154478 1 C py - 13 0.152219 2 C py - - Vector 12 Occ=2.000000D+00 E=-3.923518D-01 - MO Center= -8.9D-01, -1.5D-01, -2.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.295443 1 C pz 9 0.234759 1 C pz - 19 -0.203176 3 H s 20 -0.186067 3 H s - 44 -0.160298 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.695634D-01 - MO Center= -3.7D-01, -5.3D-01, 2.6D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.227742 1 C py 23 -0.205463 5 H s - 24 -0.193499 5 H s 8 0.185881 1 C py - 27 -0.182364 6 C px 3 -0.151564 1 C px - 42 0.150837 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.532924D-01 - MO Center= 1.3D-01, 4.8D-01, -2.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.260543 10 C px 12 0.249490 2 C px - 46 -0.218236 10 C px 3 -0.211123 1 C px - 52 -0.193512 12 H s 51 -0.185892 12 H s - 27 -0.170668 6 C px 7 -0.164066 1 C px - 16 0.154543 2 C px - - Vector 15 Occ=2.000000D+00 E=-3.329032D-01 - MO Center= 3.8D-01, -1.4D-01, 1.0D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.264731 2 C py 43 -0.205651 10 C py - 44 0.198993 10 C pz 17 0.187829 2 C py - 35 0.178580 7 H s 28 -0.161835 6 C py - 34 0.161319 7 H s 48 0.156141 10 C pz - 47 -0.151894 10 C py - - Vector 16 Occ=2.000000D+00 E=-2.380730D-01 - MO Center= 6.1D-01, -3.8D-01, 2.4D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.317312 6 C pz 18 0.292079 2 C pz - 29 0.289622 6 C pz 14 0.283630 2 C pz - 32 0.202953 6 C py 28 0.192313 6 C py - - Vector 17 Occ=0.000000D+00 E= 4.012908D-02 - MO Center= 5.2D-01, -3.8D-01, 2.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.569158 2 C pz 33 -0.535164 6 C pz - 32 -0.344180 6 C py 14 0.335265 2 C pz - 20 0.331911 3 H s 29 -0.281597 6 C pz - 17 0.276938 2 C py 39 0.261064 9 H s - 50 -0.229207 11 H s 22 -0.225006 4 H s - - Vector 18 Occ=0.000000D+00 E= 1.153928D-01 - MO Center= -2.9D-01, 2.3D-01, -3.8D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.293399 10 C s 6 1.143892 1 C s - 39 -0.835228 9 H s 50 -0.671212 11 H s - 20 -0.646102 3 H s 22 -0.635640 4 H s - 30 0.571584 6 C s 52 -0.549511 12 H s - 24 -0.525829 5 H s 37 -0.452654 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.495286D-01 - MO Center= 1.9D-01, 1.4D-01, -1.4D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.913776 12 H s 24 0.905789 5 H s - 46 -0.777451 10 C px 39 -0.731480 9 H s - 37 0.564516 8 H s 50 -0.541151 11 H s - 30 -0.450974 6 C s 8 0.443933 1 C py - 31 -0.440299 6 C px 35 0.424585 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.694602D-01 - MO Center= 4.8D-01, -5.4D-01, 4.8D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.014430 7 H s 37 -0.909402 8 H s - 24 0.735737 5 H s 8 0.676742 1 C py - 32 0.661975 6 C py 52 -0.497799 12 H s - 22 -0.495127 4 H s 31 0.396150 6 C px - 50 0.382945 11 H s 46 0.379221 10 C px - - Vector 21 Occ=0.000000D+00 E= 1.813370D-01 - MO Center= -8.2D-01, 8.0D-02, -2.7D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.750183 1 C s 45 -1.323093 10 C s - 22 -1.161870 4 H s 39 0.830296 9 H s - 20 -0.805738 3 H s 52 0.767488 12 H s - 24 -0.496978 5 H s 7 -0.473261 1 C px - 48 0.360040 10 C pz 50 0.307199 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.894436D-01 - MO Center= -4.1D-01, 3.4D-01, -3.4D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.197128 11 H s 39 -0.816584 9 H s - 20 -0.785310 3 H s 48 -0.747413 10 C pz - 47 -0.709557 10 C py 6 0.645617 1 C s - 30 -0.648787 6 C s 8 -0.515930 1 C py - 22 0.515922 4 H s 24 -0.513676 5 H s - - Vector 23 Occ=0.000000D+00 E= 1.988654D-01 - MO Center= 1.0D+00, -1.8D-01, 4.6D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.754634 6 C s 45 -1.076058 10 C s - 37 -1.058375 8 H s 35 -1.031296 7 H s - 52 0.783018 12 H s 6 -0.590330 1 C s - 50 0.569840 11 H s 24 0.458622 5 H s - 22 0.377571 4 H s 16 -0.363713 2 C px - - Vector 24 Occ=0.000000D+00 E= 2.088893D-01 - MO Center= -1.1D+00, -1.9D-01, -4.2D-01, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.332219 3 H s 9 1.094305 1 C pz - 22 -0.927090 4 H s 39 -0.761836 9 H s - 50 0.755714 11 H s 48 -0.617355 10 C pz - 15 0.409031 2 C s 24 -0.375848 5 H s - 45 -0.363359 10 C s 47 -0.330488 10 C py - - Vector 25 Occ=0.000000D+00 E= 2.359292D-01 - MO Center= 1.7D-01, -2.7D-01, 3.1D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.105827 5 H s 52 -0.963242 12 H s - 35 -0.852671 7 H s 46 0.819114 10 C px - 37 0.691777 8 H s 8 0.654490 1 C py - 50 0.653068 11 H s 22 -0.626201 4 H s - 45 0.591763 10 C s 7 -0.558353 1 C px - - Vector 26 Occ=0.000000D+00 E= 2.580956D-01 - MO Center= -2.7D-01, -4.6D-02, -7.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.914142 2 C s 45 -1.115302 10 C s - 6 -1.066062 1 C s 47 1.008284 10 C py - 7 -0.969554 1 C px 30 -0.758544 6 C s - 8 -0.628617 1 C py 16 -0.620805 2 C px - 31 0.363872 6 C px 48 -0.357542 10 C pz - - Vector 27 Occ=0.000000D+00 E= 3.464787D-01 - MO Center= 2.9D-01, -7.8D-02, 6.2D-02, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.836790 2 C py 16 1.395298 2 C px - 45 -1.377802 10 C s 7 1.268104 1 C px - 32 -1.231465 6 C py 47 1.236999 10 C py - 6 1.153558 1 C s 37 1.129714 8 H s - 35 -1.106779 7 H s 18 -0.755060 2 C pz - - Vector 28 Occ=0.000000D+00 E= 4.385387D-01 - MO Center= 1.1D+00, -5.7D-01, 4.7D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.911381 6 C s 16 -2.562587 2 C px - 31 -2.458403 6 C px 15 -2.322252 2 C s - 17 1.363213 2 C py 18 -1.176577 2 C pz - 32 1.140664 6 C py 33 -1.046858 6 C pz - 8 -0.850700 1 C py 46 0.833753 10 C px - - Vector 29 Occ=0.000000D+00 E= 6.477167D-01 - MO Center= -4.6D-01, 1.3D-01, -2.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.602273 1 C py 46 -0.602717 10 C px - 42 0.473903 10 C px 4 -0.465861 1 C py - 47 -0.382286 10 C py 9 -0.374722 1 C pz - 15 -0.363925 2 C s 23 0.364300 5 H s - 51 0.350990 12 H s 5 0.272747 1 C pz - - - center of mass - -------------- - x = 0.15772108 y = -0.23148902 z = 0.08769704 - - moments of inertia (a.u.) - ------------------ - 208.149967855178 -23.681919737021 -21.336176465901 - -23.681919737021 244.038629756214 72.461493112756 - -21.336176465901 72.461493112756 339.777716198565 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.168849 -2.072496 -2.072496 3.976143 - 1 0 1 0 0.064798 3.558078 3.558078 -7.051359 - 1 0 0 1 -0.072237 -1.145889 -1.145889 2.219542 - - 2 2 0 0 -19.216300 -70.791514 -70.791514 122.366728 - 2 1 1 0 0.466327 -7.379887 -7.379887 15.226102 - 2 1 0 1 0.015016 -6.479202 -6.479202 12.973421 - 2 0 2 0 -19.504404 -60.320422 -60.320422 101.136441 - 2 0 1 1 -0.410974 22.706070 22.706070 -45.823115 - 2 0 0 2 -20.469674 -30.096129 -30.096129 39.722583 - - - Parallel integral file used 21 records with 0 large values + Schwarz screening/accCoul: 1.00D-08 @@ -31593,48 +49260,844 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.253450 -1.557949 0.337694 -0.001138 -0.000840 -0.003072 - 2 C 0.301512 -0.278867 0.200386 -0.003302 0.007073 -0.021040 - 3 H -2.920253 -2.089612 -1.546039 0.000018 -0.000046 0.003325 - 4 H -3.665669 -0.287776 1.148168 0.002171 -0.002222 -0.001436 - 5 H -2.164997 -3.257891 1.492922 -0.000060 0.003278 -0.001774 - 6 C 2.402212 -1.312520 1.102967 -0.002813 -0.000713 -0.009998 - 7 H 2.364691 -3.020639 2.210520 -0.001522 0.008321 0.001504 - 8 H 4.205452 -0.352990 0.945037 -0.001423 0.000068 -0.000407 - 9 H 0.049945 1.311758 -3.106882 0.010127 -0.033168 0.001169 - 10 C 0.361914 2.163061 -1.190922 -0.005041 0.012595 0.019783 - 11 H -1.003253 3.531996 -0.426011 0.003632 0.004541 0.013721 - 12 H 2.237097 3.031441 -1.198921 -0.000650 0.001112 -0.001776 + 1 C -2.282147 -1.508212 0.327819 -0.001623 -0.001048 -0.006010 + 2 C 0.266220 -0.223609 0.214843 -0.006520 0.017681 -0.042669 + 3 H -2.896237 -2.132779 -1.538391 -0.000028 0.000163 0.005678 + 4 H -3.726329 -0.230857 1.045371 0.003719 -0.003916 -0.002318 + 5 H -2.200955 -3.150213 1.550501 0.000155 0.005877 -0.003545 + 6 C 2.402690 -1.324404 0.931897 -0.003926 -0.001784 -0.018287 + 7 H 2.392039 -2.984474 2.088826 -0.002267 0.015564 0.003176 + 8 H 4.187278 -0.335748 0.754247 -0.002269 0.000285 -0.000632 + 9 H 0.335690 0.841996 -2.930013 0.019385 -0.071057 -0.004039 + 10 C 0.335181 2.220429 -1.074435 -0.011309 0.025628 0.046342 + 11 H -1.087572 3.574132 -0.357475 0.004740 0.009574 0.024578 + 12 H 2.189343 3.133753 -1.044272 -0.000058 0.003034 -0.002273 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.32296754549674 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 36.3 + Time prior to 1st pass: 36.3 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3613072537 -2.77D+02 3.26D-04 2.34D-04 36.3 + d= 0,ls=0.0,diis 2 -156.3613479393 -4.07D-05 7.38D-05 6.18D-06 36.4 + d= 0,ls=0.0,diis 3 -156.3613477981 1.41D-07 4.26D-05 8.48D-06 36.4 + d= 0,ls=0.0,diis 4 -156.3613488203 -1.02D-06 1.28D-05 4.15D-07 36.4 + d= 0,ls=0.0,diis 5 -156.3613488714 -5.11D-08 3.43D-06 6.30D-08 36.5 + + + Total DFT energy = -156.361348871367 + One electron energy = -446.555438738619 + Coulomb energy = 194.557288961178 + Exchange-Corr. energy = -24.610365341651 + Nuclear repulsion energy = 120.247166247725 + + Numeric. integr. density = 32.000009461764 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012581D+01 + MO Center= 1.6D-01, -1.5D-01, 1.1D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985258 2 C s 11 0.110331 2 C s + 15 -0.096690 2 C s 30 0.033739 6 C s + 40 -0.026760 10 C s 1 -0.026362 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011360D+01 + MO Center= 1.4D-01, 1.1D+00, -6.0D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.966485 10 C s 1 -0.196413 1 C s + 41 0.110951 10 C s 45 -0.095055 10 C s + 6 0.029190 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011221D+01 + MO Center= -1.1D+00, -7.5D-01, 1.5D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.966204 1 C s 40 0.194999 10 C s + 2 0.109873 1 C s 6 -0.091390 1 C s + 10 0.030660 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009581D+01 + MO Center= 1.3D+00, -6.9D-01, 5.8D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985253 6 C s 26 0.106655 6 C s + 30 -0.081852 6 C s 15 0.025306 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.102354D-01 + MO Center= 1.2D-01, -7.8D-02, 1.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333714 2 C s 45 0.255501 10 C s + 6 0.221587 1 C s 30 0.189200 6 C s + 11 0.171057 2 C s 10 -0.163173 2 C s + 26 0.109260 6 C s 40 -0.106385 10 C s + 41 0.104777 10 C s 25 -0.098795 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.931127D-01 + MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.512108 1 C s 45 -0.410647 10 C s + 1 -0.166753 1 C s 2 0.157314 1 C s + 40 0.133439 10 C s 41 -0.125220 10 C s + 13 -0.108084 2 C py 23 0.101605 5 H s + 12 -0.095993 2 C px 19 0.094939 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.776299D-01 + MO Center= 5.1D-01, -1.7D-01, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.417449 6 C s 45 -0.335876 10 C s + 6 -0.216882 1 C s 26 0.175681 6 C s + 25 -0.167225 6 C s 12 0.154019 2 C px + 40 0.109531 10 C s 41 -0.105182 10 C s + 13 -0.099852 2 C py 34 0.099965 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.180854D-01 + MO Center= 4.2D-01, -2.1D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469131 2 C s 30 -0.270167 6 C s + 45 -0.215333 10 C s 6 -0.183886 1 C s + 27 -0.177772 6 C px 43 -0.152592 10 C py + 3 0.148750 1 C px 11 0.135567 2 C s + 10 -0.132679 2 C s 36 -0.126233 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.524470D-01 + MO Center= 1.8D-01, 4.1D-02, 3.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.194892 10 C py 49 0.158856 11 H s + 28 -0.155125 6 C py 3 0.134306 1 C px + 27 -0.132930 6 C px 14 0.130154 2 C pz + 47 0.127822 10 C py 5 0.126553 1 C pz + 50 0.124388 11 H s 36 -0.123367 8 H s + + Vector 10 Occ=2.000000D+00 E=-4.461994D-01 + MO Center= 3.0D-01, -1.7D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.204680 2 C px 42 0.196119 10 C px + 4 -0.171642 1 C py 27 -0.168911 6 C px + 30 -0.148091 6 C s 51 0.147922 12 H s + 16 0.143992 2 C px 46 0.142219 10 C px + 23 0.135156 5 H s 28 0.132733 6 C py + + Vector 11 Occ=2.000000D+00 E=-4.391590D-01 + MO Center= -1.6D-01, 6.1D-02, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.231318 10 C pz 38 -0.161820 9 H s + 48 0.161455 10 C pz 4 0.154486 1 C py + 13 0.152215 2 C py 28 0.148818 6 C py + 21 0.145025 4 H s 39 -0.144774 9 H s + 22 0.126658 4 H s 17 0.121050 2 C py + + Vector 12 Occ=2.000000D+00 E=-3.923509D-01 + MO Center= -8.9D-01, -1.5D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.295441 1 C pz 9 0.234759 1 C pz + 19 -0.203174 3 H s 20 -0.186068 3 H s + 44 -0.160293 10 C pz 21 0.148006 4 H s + 43 -0.142787 10 C py 49 -0.137819 11 H s + 22 0.131806 4 H s 48 -0.131694 10 C pz + + Vector 13 Occ=2.000000D+00 E=-3.695639D-01 + MO Center= -3.7D-01, -5.3D-01, 2.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.227740 1 C py 23 -0.205464 5 H s + 24 -0.193499 5 H s 8 0.185879 1 C py + 27 -0.182360 6 C px 3 -0.151560 1 C px + 42 0.150844 10 C px 5 -0.138035 1 C pz + 21 0.138014 4 H s 22 0.134900 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.532929D-01 + MO Center= 1.3D-01, 4.8D-01, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.260538 10 C px 12 0.249493 2 C px + 46 -0.218232 10 C px 3 -0.211126 1 C px + 52 -0.193505 12 H s 51 -0.185887 12 H s + 27 -0.170674 6 C px 7 -0.164068 1 C px + 16 0.154546 2 C px 50 0.126729 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.329031D-01 + MO Center= 3.8D-01, -1.4D-01, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.264735 2 C py 43 -0.205653 10 C py + 44 0.198995 10 C pz 17 0.187833 2 C py + 35 0.178573 7 H s 28 -0.161831 6 C py + 34 0.161316 7 H s 48 0.156143 10 C pz + 47 -0.151895 10 C py 3 -0.145311 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.380727D-01 + MO Center= 6.1D-01, -3.8D-01, 2.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.317310 6 C pz 18 0.292080 2 C pz + 29 0.289620 6 C pz 14 0.283630 2 C pz + 32 0.202954 6 C py 28 0.192315 6 C py + 39 0.144540 9 H s 20 0.126419 3 H s + 17 0.117834 2 C py 22 -0.115288 4 H s + + Vector 17 Occ=0.000000D+00 E= 4.012933D-02 + MO Center= 5.2D-01, -3.8D-01, 2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.569159 2 C pz 33 -0.535167 6 C pz + 32 -0.344177 6 C py 14 0.335264 2 C pz + 20 0.331912 3 H s 29 -0.281599 6 C pz + 17 0.276933 2 C py 39 0.261067 9 H s + 50 -0.229211 11 H s 22 -0.225016 4 H s + + Vector 18 Occ=0.000000D+00 E= 1.153916D-01 + MO Center= -2.9D-01, 2.3D-01, -3.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.293414 10 C s 6 1.143851 1 C s + 39 -0.835325 9 H s 50 -0.671207 11 H s + 20 -0.646113 3 H s 22 -0.635639 4 H s + 30 0.571541 6 C s 52 -0.549446 12 H s + 24 -0.525774 5 H s 37 -0.452586 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.495284D-01 + MO Center= 1.9D-01, 1.4D-01, -1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.913763 12 H s 24 0.905889 5 H s + 46 -0.777397 10 C px 39 -0.731496 9 H s + 37 0.564519 8 H s 50 -0.541014 11 H s + 30 -0.451046 6 C s 8 0.443963 1 C py + 31 -0.440300 6 C px 35 0.424683 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.694623D-01 + MO Center= 4.8D-01, -5.4D-01, 4.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.014397 7 H s 37 -0.909415 8 H s + 24 0.735673 5 H s 8 0.676749 1 C py + 32 0.661956 6 C py 52 -0.497830 12 H s + 22 -0.495222 4 H s 31 0.396160 6 C px + 50 0.382972 11 H s 46 0.379260 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.813344D-01 + MO Center= -8.2D-01, 8.0D-02, -2.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.750081 1 C s 45 -1.322914 10 C s + 22 -1.161880 4 H s 39 0.830386 9 H s + 20 -0.805729 3 H s 52 0.767515 12 H s + 24 -0.496893 5 H s 7 -0.473315 1 C px + 48 0.360193 10 C pz 50 0.306883 11 H s + + Vector 22 Occ=0.000000D+00 E= 1.894428D-01 + MO Center= -4.2D-01, 3.4D-01, -3.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.197304 11 H s 39 -0.816400 9 H s + 20 -0.785410 3 H s 48 -0.747378 10 C pz + 47 -0.709604 10 C py 6 0.645769 1 C s + 30 -0.648520 6 C s 8 -0.515925 1 C py + 22 0.515865 4 H s 24 -0.513692 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.988692D-01 + MO Center= 1.0D+00, -1.8D-01, 4.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.754756 6 C s 45 -1.076126 10 C s + 37 -1.058442 8 H s 35 -1.031382 7 H s + 52 0.783031 12 H s 6 -0.590350 1 C s + 50 0.569678 11 H s 24 0.458718 5 H s + 22 0.377414 4 H s 16 -0.363722 2 C px + + Vector 24 Occ=0.000000D+00 E= 2.088868D-01 + MO Center= -1.1D+00, -1.9D-01, -4.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.332138 3 H s 9 1.094290 1 C pz + 22 -0.927141 4 H s 39 -0.761744 9 H s + 50 0.755773 11 H s 48 -0.617330 10 C pz + 15 0.409011 2 C s 24 -0.375890 5 H s + 45 -0.363538 10 C s 47 -0.330489 10 C py + + Vector 25 Occ=0.000000D+00 E= 2.359317D-01 + MO Center= 1.7D-01, -2.7D-01, 3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.105794 5 H s 52 -0.963290 12 H s + 35 -0.852661 7 H s 46 0.819138 10 C px + 37 0.691830 8 H s 8 0.654469 1 C py + 50 0.653073 11 H s 22 -0.626178 4 H s + 45 0.591836 10 C s 7 -0.558352 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.580950D-01 + MO Center= -2.7D-01, -4.6D-02, -7.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.914126 2 C s 45 -1.115274 10 C s + 6 -1.066043 1 C s 47 1.008267 10 C py + 7 -0.969552 1 C px 30 -0.758595 6 C s + 8 -0.628621 1 C py 16 -0.620810 2 C px + 31 0.363859 6 C px 48 -0.357559 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.464795D-01 + MO Center= 2.9D-01, -7.8D-02, 6.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.836778 2 C py 16 1.395282 2 C px + 45 -1.377766 10 C s 7 1.268098 1 C px + 32 -1.231485 6 C py 47 1.237004 10 C py + 6 1.153539 1 C s 37 1.129754 8 H s + 35 -1.106816 7 H s 18 -0.755043 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.385398D-01 + MO Center= 1.1D+00, -5.7D-01, 4.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.911360 6 C s 16 -2.562566 2 C px + 31 -2.458385 6 C px 15 -2.322244 2 C s + 17 1.363202 2 C py 18 -1.176595 2 C pz + 32 1.140652 6 C py 33 -1.046887 6 C pz + 8 -0.850692 1 C py 46 0.833752 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.477154D-01 + MO Center= -4.6D-01, 1.3D-01, -2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.602265 1 C py 46 -0.602728 10 C px + 42 0.473906 10 C px 4 -0.465860 1 C py + 47 -0.382264 10 C py 9 -0.374715 1 C pz + 15 -0.363917 2 C s 23 0.364296 5 H s + 51 0.350995 12 H s 5 0.272748 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.888488D-01 + MO Center= -2.4D-01, -4.2D-01, 9.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.982991 1 C px 3 -0.658831 1 C px + 16 0.548111 2 C px 32 -0.542320 6 C py + 46 -0.433263 10 C px 31 -0.394878 6 C px + 47 0.343326 10 C py 6 0.318040 1 C s + 48 -0.317424 10 C pz 34 -0.299626 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.105388D-01 + MO Center= 3.5D-01, -2.5D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.735348 10 C py 9 0.635573 1 C pz + 29 -0.626820 6 C pz 33 0.568123 6 C pz + 14 -0.393285 2 C pz 43 -0.359390 10 C py + 17 0.337805 2 C py 16 -0.330247 2 C px + 5 -0.321262 1 C pz 19 0.263580 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.192808D-01 + MO Center= 4.6D-02, 1.3D-01, -2.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.786248 2 C px 47 -0.736464 10 C py + 8 0.642668 1 C py 7 0.604023 1 C px + 15 -0.570971 2 C s 48 0.532212 10 C pz + 43 0.513902 10 C py 30 -0.465766 6 C s + 44 -0.445808 10 C pz 3 -0.427382 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.697846D-01 + MO Center= -1.4D-01, 1.9D-01, -9.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.943746 10 C pz 47 0.693172 10 C py + 9 -0.649964 1 C pz 44 -0.622879 10 C pz + 8 -0.533354 1 C py 18 -0.444572 2 C pz + 5 0.403692 1 C pz 33 0.361419 6 C pz + 19 -0.320465 3 H s 38 0.316850 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.227643D-01 + MO Center= 4.8D-01, -1.6D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.786355 6 C s 16 0.781782 2 C px + 17 -0.712981 2 C py 32 0.577548 6 C py + 48 -0.540186 10 C pz 28 -0.525660 6 C py + 33 0.514299 6 C pz 9 -0.473030 1 C pz + 29 -0.456312 6 C pz 45 0.425191 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.391511D-01 + MO Center= 3.6D-01, 2.5D-01, 1.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962653 2 C px 30 -0.653043 6 C s + 13 -0.644574 2 C py 17 0.615050 2 C py + 9 -0.583807 1 C pz 47 0.564800 10 C py + 33 -0.489126 6 C pz 6 0.460989 1 C s + 8 0.448430 1 C py 51 -0.435039 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.566919D-01 + MO Center= 9.8D-01, -4.5D-01, 5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.654451 8 H s 12 0.616164 2 C px + 16 -0.614187 2 C px 7 -0.561840 1 C px + 31 -0.550515 6 C px 34 0.462673 7 H s + 33 -0.422342 6 C pz 27 0.390508 6 C px + 30 -0.327287 6 C s 29 0.280629 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.731003D-01 + MO Center= -1.0D-01, -5.5D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.503544 2 C pz 9 -0.855445 1 C pz + 17 -0.702516 2 C py 14 -0.691345 2 C pz + 45 0.659478 10 C s 30 -0.652429 6 C s + 47 -0.639276 10 C py 7 -0.560185 1 C px + 16 0.556775 2 C px 46 -0.527293 10 C px + + Vector 38 Occ=0.000000D+00 E= 9.297364D-01 + MO Center= -1.8D-01, -7.9D-02, -1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.167529 2 C py 8 1.131301 1 C py + 48 1.066082 10 C pz 16 0.918765 2 C px + 30 -0.730522 6 C s 47 0.709465 10 C py + 9 0.698770 1 C pz 22 -0.673428 4 H s + 46 -0.666987 10 C px 7 -0.652415 1 C px + + Vector 39 Occ=0.000000D+00 E= 9.832106D-01 + MO Center= -6.1D-01, 1.2D-01, -3.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.045310 2 C px 30 -0.887242 6 C s + 50 -0.645972 11 H s 8 0.642590 1 C py + 46 -0.645667 10 C px 18 0.598648 2 C pz + 38 0.544416 9 H s 9 -0.517567 1 C pz + 20 -0.516997 3 H s 19 0.489634 3 H s + + Vector 40 Occ=0.000000D+00 E= 9.917884D-01 + MO Center= 2.0D-01, 1.0D-01, -8.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.427088 10 C px 17 -1.034819 2 C py + 52 -0.917693 12 H s 9 -0.835108 1 C pz + 16 -0.808654 2 C px 6 -0.744947 1 C s + 8 0.738307 1 C py 37 -0.736704 8 H s + 45 0.717584 10 C s 42 -0.692474 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.039774D+00 + MO Center= -5.3D-01, 1.5D-01, -3.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.728868 3 H s 39 0.684291 9 H s + 18 0.674247 2 C pz 50 -0.580953 11 H s + 19 -0.533439 3 H s 38 -0.532456 9 H s + 49 0.518675 11 H s 31 0.503260 6 C px + 21 0.493071 4 H s 37 -0.469062 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.058721D+00 + MO Center= 7.7D-01, -4.4D-01, 4.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.379993 6 C py 37 -1.276417 8 H s + 35 1.241799 7 H s 31 0.940890 6 C px + 46 -0.782824 10 C px 22 0.686447 4 H s + 28 -0.671736 6 C py 52 0.593810 12 H s + 8 -0.575815 1 C py 33 -0.559623 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.081400D+00 + MO Center= -4.9D-01, -8.3D-03, -6.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.989125 3 H s 39 -0.988586 9 H s + 19 -0.688565 3 H s 16 -0.640454 2 C px + 38 0.626489 9 H s 22 -0.617831 4 H s + 51 -0.549300 12 H s 48 -0.448332 10 C pz + 8 0.434671 1 C py 50 0.435872 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.085406D+00 + MO Center= -7.3D-01, -8.9D-02, 1.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.735555 5 H s 22 0.729909 4 H s + 21 -0.628545 4 H s 49 0.579852 11 H s + 32 -0.572590 6 C py 24 -0.565992 5 H s + 50 -0.550684 11 H s 9 -0.516513 1 C pz + 46 0.485799 10 C px 31 -0.471341 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.119753D+00 + MO Center= -2.4D-01, -4.8D-01, 2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.134081 5 H s 23 -0.786650 5 H s + 35 -0.622124 7 H s 51 -0.602472 12 H s + 30 0.575540 6 C s 6 -0.528853 1 C s + 52 0.479010 12 H s 9 -0.434467 1 C pz + 49 0.436095 11 H s 31 0.424800 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.139903D+00 + MO Center= 3.8D-01, 5.4D-01, -2.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.136873 10 C py 52 -1.069196 12 H s + 17 0.985039 2 C py 16 -0.909131 2 C px + 31 -0.774805 6 C px 18 -0.631598 2 C pz + 37 0.631504 8 H s 50 -0.627485 11 H s + 32 0.561523 6 C py 30 0.547182 6 C s + + Vector 47 Occ=0.000000D+00 E= 1.173253D+00 + MO Center= -8.5D-02, -1.8D-01, 6.8D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.546665 2 C px 30 -1.561356 6 C s + 31 1.282630 6 C px 17 -1.228785 2 C py + 18 1.003545 2 C pz 45 0.996526 10 C s + 8 0.857823 1 C py 12 -0.609650 2 C px + 35 -0.608399 7 H s 15 0.585361 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431712D+00 + MO Center= 5.1D-01, -3.6D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.381025 6 C s 26 -1.275927 6 C s + 11 -0.932050 2 C s 15 0.898067 2 C s + 16 -0.824696 2 C px 35 -0.641974 7 H s + 37 -0.623129 8 H s 2 -0.555874 1 C s + 6 0.507351 1 C s 41 -0.496121 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510687D+00 + MO Center= 6.7D-01, -4.6D-01, 3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.177876 2 C py 16 2.288621 2 C px + 32 -2.215117 6 C py 45 -1.695040 10 C s + 31 -1.469382 6 C px 6 1.396787 1 C s + 18 -1.374008 2 C pz 33 1.032744 6 C pz + 7 0.852626 1 C px 35 -0.777744 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.757994D+00 + MO Center= 3.8D-01, -2.6D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.510259 6 C s 6 -2.215365 1 C s + 45 -1.833306 10 C s 16 -1.692597 2 C px + 15 -1.492923 2 C s 26 -1.266883 6 C s + 2 1.027781 1 C s 41 0.980160 10 C s + 31 -0.830029 6 C px 32 0.669820 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.892081D+00 + MO Center= 1.9D-01, 3.6D-02, 4.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.185265 2 C s 45 -2.957280 10 C s + 30 -2.565306 6 C s 6 -2.040298 1 C s + 11 -1.657833 2 C s 41 1.048349 10 C s + 2 0.719984 1 C s 31 0.677370 6 C px + 47 0.618145 10 C py 16 0.609711 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.053030D+00 + MO Center= -5.7D-01, 5.2D-02, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.410267 1 C s 45 -3.839060 10 C s + 17 2.256320 2 C py 16 1.775038 2 C px + 2 -1.564527 1 C s 41 1.431291 10 C s + 47 0.883316 10 C py 7 0.845403 1 C px + 18 -0.831102 2 C pz 32 -0.749609 6 C py + + + center of mass + -------------- + x = 0.15772883 y = -0.23148709 z = 0.08769931 + + moments of inertia (a.u.) + ------------------ + 208.150556639914 -23.681573477935 -21.336814215498 + -23.681573477935 244.038458472524 72.461447272665 + -21.336814215498 72.461447272665 339.777814450586 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.168828 -2.072584 -2.072584 3.976341 + 1 0 1 0 0.064808 3.558059 3.558059 -7.051310 + 1 0 0 1 -0.072203 -1.145901 -1.145901 2.219600 + + 2 2 0 0 -19.216259 -70.791393 -70.791393 122.366526 + 2 1 1 0 0.466318 -7.379773 -7.379773 15.225863 + 2 1 0 1 0.014999 -6.479397 -6.479397 12.973792 + 2 0 2 0 -19.504321 -60.320448 -60.320448 101.136576 + 2 0 1 1 -0.410957 22.706037 22.706037 -45.823031 + 2 0 0 2 -20.469760 -30.096237 -30.096237 39.722713 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.253438 -1.557946 0.337694 -0.001135 -0.000839 -0.003067 + 2 C 0.301530 -0.278873 0.200373 -0.003299 0.007071 -0.021042 + 3 H -2.920259 -2.089611 -1.546051 0.000017 -0.000047 0.003320 + 4 H -3.665664 -0.287771 1.148171 0.002169 -0.002222 -0.001435 + 5 H -2.164992 -3.257891 1.492917 -0.000061 0.003278 -0.001774 + 6 C 2.402221 -1.312519 1.102983 -0.002807 -0.000715 -0.009993 + 7 H 2.364682 -3.020634 2.210514 -0.001522 0.008325 0.001502 + 8 H 4.205438 -0.352991 0.945043 -0.001429 0.000065 -0.000408 + 9 H 0.049934 1.311747 -3.106892 0.010126 -0.033170 0.001165 + 10 C 0.361915 2.163073 -1.190913 -0.005037 0.012602 0.019786 + 11 H -1.003254 3.531998 -0.425993 0.003632 0.004541 0.013721 + 12 H 2.237090 3.031431 -1.198928 -0.000655 0.001109 -0.001776 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.36134975553273 - neb: sum0,sum0_old= 3.9442935136425758E-002 5.0742509305371032E-002 1 T 0.10000000000000002 + neb: final energy -156.36134887136745 + neb: sum0a,sum0b,sum0,sum0_old= 5.0733497600076297E-002 3.9437329998179685E-002 3.9437329998179685E-002 5.0733497600076297E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 258 3.9547799359451109E-002 neb: Path Energy # 4 - ---------------------------- - neb: 1 -156.37324321739513 - neb: 2 -156.36139448822587 - neb: 3 -156.32319793252302 - neb: 4 -156.25682370200218 - neb: 5 -156.19412631724208 - neb: 6 -156.19385756202371 - neb: 7 -156.25640134739581 - neb: 8 -156.32297012363506 - neb: 9 -156.36134975553273 - neb: 10 -156.37324274682101 + neb: ---------------------------- + neb: 1 -156.37324303279348 + neb: 2 -156.36139372099342 + neb: 3 -156.32319702078769 + neb: 4 -156.25682360538175 + neb: 5 -156.19412835614347 + neb: 6 -156.19385894879645 + neb: 7 -156.25640020263961 + neb: 8 -156.32296754549674 + neb: 9 -156.36134887136745 + neb: 10 -156.37324256572685 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321739513 +energy= -156.373243 C -1.300280 -0.634751 0.116911 C 0.005174 0.129343 0.001902 H -1.454897 -1.265552 -0.768832 @@ -31648,119 +50111,119 @@ C 0.058497 1.462640 0.021371 H -0.837380 2.067801 0.121336 H 0.999949 1.996997 -0.061952 12 - energy= -156.36139448822587 -C -1.285496 -0.659285 0.128028 -C 0.016941 0.105894 0.029516 -H -1.466749 -1.244828 -0.778413 -H -2.125746 0.018245 0.269618 -H -1.260772 -1.360768 0.965592 -C 1.245506 -0.727647 -0.063873 -H 1.331612 -1.432752 0.776136 -H 2.159282 -0.129173 -0.114340 -H 1.038424 -1.109250 -1.097565 -C 0.075579 1.429510 -0.057705 -H -0.799898 2.044832 0.069041 -H 1.026444 1.943373 -0.142482 +energy= -156.361394 +C -1.285491 -0.659281 0.128025 +C 0.016945 0.105904 0.029502 +H -1.466749 -1.244835 -0.778418 +H -2.125742 0.018245 0.269616 +H -1.260767 -1.360767 0.965595 +C 1.245507 -0.727648 -0.063872 +H 1.331609 -1.432745 0.776151 +H 2.159275 -0.129177 -0.114342 +H 1.038416 -1.109252 -1.097568 +C 0.075581 1.429519 -0.057694 +H -0.799896 2.044823 0.069037 +H 1.026438 1.943365 -0.142479 12 - energy= -156.32319793252302 -C -1.271550 -0.684677 0.138670 -C 0.028224 0.081981 0.053257 -H -1.479186 -1.223198 -0.787053 -H -2.097822 -0.008031 0.325439 -H -1.241297 -1.422071 0.938987 -C 1.247091 -0.725320 0.006019 -H 1.315829 -1.462807 0.827508 -H 2.168991 -0.137038 -0.013320 -H 0.901116 -0.843470 -1.159960 -C 0.092521 1.393497 -0.139358 -H -0.761496 2.020495 0.017123 -H 1.052707 1.888793 -0.223760 +energy= -156.323197 +C -1.271549 -0.684677 0.138661 +C 0.028218 0.081983 0.053235 +H -1.479187 -1.223205 -0.787056 +H -2.097817 -0.008033 0.325437 +H -1.241291 -1.422069 0.938990 +C 1.247087 -0.725325 0.006007 +H 1.315827 -1.462792 0.827532 +H 2.168987 -0.137041 -0.013322 +H 0.901110 -0.843469 -1.159954 +C 0.092526 1.393505 -0.139343 +H -0.761491 2.020486 0.017120 +H 1.052706 1.888787 -0.223756 12 - energy= -156.25682370200218 -C -1.258914 -0.709522 0.146429 -C 0.045426 0.050930 0.055981 -H -1.492061 -1.203257 -0.793773 -H -2.070630 -0.032516 0.376997 -H -1.223095 -1.477589 0.913587 -C 1.257654 -0.723877 0.098125 -H 1.303658 -1.491037 0.887498 -H 2.180570 -0.144858 0.079456 -H 0.752944 -0.583528 -1.234725 -C 0.108033 1.358279 -0.219428 -H -0.725142 1.996585 -0.028195 -H 1.076684 1.838542 -0.298398 +energy= -156.256824 +C -1.258914 -0.709524 0.146419 +C 0.045419 0.050937 0.055953 +H -1.492060 -1.203262 -0.793775 +H -2.070623 -0.032517 0.376996 +H -1.223088 -1.477587 0.913591 +C 1.257647 -0.723888 0.098103 +H 1.303656 -1.491020 0.887527 +H 2.180567 -0.144857 0.079454 +H 0.752935 -0.583519 -1.234710 +C 0.108040 1.358283 -0.219413 +H -0.725135 1.996572 -0.028199 +H 1.076683 1.838533 -0.298394 12 - energy= -156.19412631724208 -C -1.247759 -0.732834 0.151495 -C 0.073888 0.003618 0.034979 -H -1.504528 -1.185928 -0.798533 -H -2.045645 -0.053652 0.421575 -H -1.207132 -1.524991 0.891059 -C 1.274778 -0.727554 0.208384 -H 1.294732 -1.516740 0.949006 -H 2.192058 -0.153044 0.159966 -H 0.595940 -0.328030 -1.304878 -C 0.122920 1.327658 -0.301525 -H -0.692204 1.974334 -0.065697 -H 1.098081 1.795313 -0.362280 +energy= -156.194128 +C -1.247759 -0.732833 0.151486 +C 0.073887 0.003618 0.034941 +H -1.504527 -1.185932 -0.798534 +H -2.045641 -0.053651 0.421573 +H -1.207126 -1.524988 0.891064 +C 1.274775 -0.727563 0.208365 +H 1.294729 -1.516730 0.949033 +H 2.192057 -0.153039 0.159963 +H 0.595926 -0.328019 -1.304856 +C 0.122928 1.327662 -0.301509 +H -0.692199 1.974322 -0.065698 +H 1.098077 1.795305 -0.362274 12 - energy= -156.19385756202371 -C -1.236122 -0.753502 0.157828 -C 0.107751 -0.056582 0.052810 -H -1.513739 -1.169610 -0.803192 -H -2.024087 -0.071876 0.458761 -H -1.195488 -1.565614 0.871778 -C 1.274801 -0.718476 0.316572 -H 1.287474 -1.539222 0.997766 -H 2.199433 -0.161464 0.226913 -H 0.455292 -0.077711 -1.380565 -C 0.141774 1.285207 -0.399643 -H -0.658798 1.949669 -0.100561 -H 1.116835 1.757334 -0.414915 +energy= -156.193859 +C -1.236119 -0.753505 0.157821 +C 0.107758 -0.056599 0.052786 +H -1.513739 -1.169609 -0.803195 +H -2.024083 -0.071871 0.458764 +H -1.195482 -1.565611 0.871776 +C 1.274802 -0.718468 0.316578 +H 1.287467 -1.539210 0.997762 +H 2.199423 -0.161462 0.226914 +H 0.455286 -0.077714 -1.380545 +C 0.141772 1.285200 -0.399656 +H -0.658798 1.949672 -0.100538 +H 1.116840 1.757329 -0.414915 12 - energy= -156.25640134739581 -C -1.222422 -0.774314 0.166307 -C 0.124863 -0.090334 0.098450 -H -1.521989 -1.150249 -0.808919 -H -2.000297 -0.095023 0.502693 -H -1.181661 -1.613247 0.848184 -C 1.271190 -0.707980 0.404709 -H 1.277881 -1.559213 1.047421 -H 2.206817 -0.169367 0.306481 -H 0.321195 0.185480 -1.467705 -C 0.162015 1.222546 -0.490080 -H -0.618850 1.919450 -0.145612 -H 1.136384 1.710401 -0.478376 +energy= -156.256400 +C -1.222417 -0.774316 0.166301 +C 0.124874 -0.090348 0.098439 +H -1.521992 -1.150248 -0.808923 +H -2.000294 -0.095019 0.502695 +H -1.181658 -1.613244 0.848181 +C 1.271193 -0.707974 0.404718 +H 1.277876 -1.559204 1.047417 +H 2.206808 -0.169365 0.306483 +H 0.321189 0.185476 -1.467704 +C 0.162012 1.222545 -0.490084 +H -0.618849 1.919453 -0.145592 +H 1.136385 1.710397 -0.478380 12 - energy= -156.32297012363506 -C -1.207667 -0.798113 0.173473 -C 0.140876 -0.118328 0.113698 -H -1.532617 -1.128617 -0.814076 -H -1.971893 -0.122163 0.553184 -H -1.164697 -1.667019 0.820494 -C 1.271447 -0.700843 0.493134 -H 1.265815 -1.579317 1.105356 -H 2.215813 -0.177672 0.399122 -H 0.177648 0.445568 -1.550484 -C 0.177371 1.174990 -0.568577 -H -0.575521 1.891349 -0.189175 -H 1.158551 1.658315 -0.552597 +energy= -156.322968 +C -1.207660 -0.798111 0.173474 +C 0.140878 -0.118329 0.113690 +H -1.532622 -1.128617 -0.814081 +H -1.971888 -0.122164 0.553186 +H -1.164695 -1.667021 0.820489 +C 1.271448 -0.700844 0.493139 +H 1.265812 -1.579315 1.105359 +H 2.215811 -0.177670 0.399130 +H 0.177640 0.445565 -1.550495 +C 0.177370 1.175000 -0.568566 +H -0.575518 1.891349 -0.189168 +H 1.158550 1.658310 -0.552605 12 - energy= -156.36134975553273 -C -1.192474 -0.824431 0.178700 -C 0.159553 -0.147570 0.106040 -H -1.545331 -1.105774 -0.818128 -H -1.939788 -0.152284 0.607584 -H -1.145666 -1.724001 0.790020 -C 1.271196 -0.694556 0.583665 -H 1.251340 -1.598453 1.169756 -H 2.225428 -0.186794 0.500092 -H 0.026430 0.694152 -1.644090 -C 0.191516 1.144642 -0.630209 -H -0.530898 1.869051 -0.225435 -H 1.183820 1.604169 -0.634441 +energy= -156.361349 +C -1.192468 -0.824429 0.178700 +C 0.159563 -0.147573 0.106033 +H -1.545334 -1.105774 -0.818135 +H -1.939785 -0.152282 0.607586 +H -1.145664 -1.724001 0.790017 +C 1.271200 -0.694555 0.583673 +H 1.251335 -1.598450 1.169753 +H 2.225421 -0.186795 0.500095 +H 0.026424 0.694146 -1.644096 +C 0.191517 1.144648 -0.630204 +H -0.530899 1.869052 -0.225426 +H 1.183816 1.604164 -0.634445 12 - energy= -156.37324274682101 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -31774,14 +50237,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 258 3.9546047184738371E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -31789,17 +50252,20 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 4 -156.293943 -156.194126 -156.373243 -156.193858 0.39546 0.00552 0.00332 0.05871 3093.2 +@neb 4 -156.293942 -156.194128 -156.373243 -156.193859 0.03955 0.01047 0.00631 0.00587 37.0 - neb: iteration # 5 5 + it,converged= 4 F + neb: iteration # 5 neb: using fixed point - neb: ||,= 0.12793858601853658 0.23857755306841649 - neb: running internal beads + neb: ||,= 0.12794413912498431 0.23857211655833449 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -31809,6 +50275,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -31825,9 +50301,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -31856,7 +50332,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -31868,315 +50344,576 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 208.6 - Time prior to 1st pass: 208.6 + Time after variat. SCF: 37.4 + Time prior to 1st pass: 37.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3623155747 -2.77D+02 3.20D-04 2.10D-04 209.1 - d= 0,ls=0.0,diis 2 -156.3623524139 -3.68D-05 7.16D-05 5.62D-06 209.4 - d= 0,ls=0.0,diis 3 -156.3623524022 1.17D-08 3.79D-05 6.95D-06 209.7 - d= 0,ls=0.0,diis 4 -156.3623532356 -8.33D-07 1.16D-05 3.03D-07 210.0 - d= 0,ls=0.0,diis 5 -156.3623532703 -3.47D-08 3.47D-06 6.74D-08 210.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3623532790 -8.73D-09 5.14D-07 2.91D-10 210.6 - d= 0,ls=0.0,diis 7 -156.3623532791 -5.45D-11 1.64D-07 2.16D-11 210.9 + d= 0,ls=0.0,diis 1 -156.3623147807 -2.77D+02 3.20D-04 2.10D-04 37.4 + d= 0,ls=0.0,diis 2 -156.3623516193 -3.68D-05 7.18D-05 5.65D-06 37.5 + d= 0,ls=0.0,diis 3 -156.3623516050 1.42D-08 3.81D-05 7.02D-06 37.5 + d= 0,ls=0.0,diis 4 -156.3623524450 -8.40D-07 1.16D-05 3.04D-07 37.5 + d= 0,ls=0.0,diis 5 -156.3623524798 -3.48D-08 3.47D-06 6.72D-08 37.6 - Total DFT energy = -156.362353279091 - One electron energy = -446.506987058814 - Coulomb energy = 194.533272619293 - Exchange-Corr. energy = -24.610620830971 - Nuclear repulsion energy = 120.221981991401 + Total DFT energy = -156.362352479832 + One electron energy = -446.507481303789 + Coulomb energy = 194.533756228702 + Exchange-Corr. energy = -24.610645536450 + Nuclear repulsion energy = 120.222018131705 - Numeric. integr. density = 32.000008163410 + Numeric. integr. density = 32.000008157249 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012578D+01 + MO Center= 1.5D-02, 1.1D-01, 3.5D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985276 2 C s 11 0.110325 2 C s + 15 -0.096682 2 C s 45 0.033785 10 C s + 1 -0.027028 1 C s 25 -0.025365 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011307D+01 + MO Center= 7.3D-01, -7.1D-01, -2.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.880543 6 C s 1 -0.444899 1 C s + 26 0.101759 6 C s 30 -0.089019 6 C s + 2 -0.053082 1 C s 6 0.052129 1 C s + 16 0.027112 2 C px + + Vector 3 Occ=2.000000D+00 E=-1.011239D+01 + MO Center= -7.7D-01, -6.7D-01, 9.0D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.879863 1 C s 25 0.443647 6 C s + 2 0.099360 1 C s 6 -0.080417 1 C s + 26 0.048528 6 C s 10 0.035034 2 C s + 30 -0.034787 6 C s + Vector 4 Occ=2.000000D+00 E=-1.009604D+01 MO Center= 7.6D-02, 1.4D+00, -5.7D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985247 10 C s + 40 0.985247 10 C s 41 0.106665 10 C s + 45 -0.081927 10 C s 15 0.025436 2 C s - Vector 5 Occ=2.000000D+00 E=-8.099215D-01 - MO Center= 6.8D-02, 1.1D-02, -8.3D-03, r^2= 1.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.099214D-01 + MO Center= 6.8D-02, 1.1D-02, -8.4D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333474 2 C s 30 0.254417 6 C s - 6 0.222276 1 C s 45 0.190221 10 C s + 15 0.333472 2 C s 30 0.254417 6 C s + 6 0.222273 1 C s 45 0.190226 10 C s 11 0.171026 2 C s 10 -0.163091 2 C s + 41 0.109747 10 C s 25 -0.105945 6 C s + 26 0.104355 6 C s 40 -0.099256 10 C s - Vector 6 Occ=2.000000D+00 E=-6.928530D-01 + Vector 6 Occ=2.000000D+00 E=-6.928521D-01 MO Center= -3.0D-01, -5.9D-01, 3.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.512125 1 C s 30 -0.410086 6 C s - 1 -0.166769 1 C s 2 0.157347 1 C s + 6 0.512122 1 C s 30 -0.410091 6 C s + 1 -0.166768 1 C s 2 0.157346 1 C s + 12 -0.149003 2 C px 25 0.133319 6 C s + 26 -0.125087 6 C s 21 0.101640 4 H s + 19 0.094748 3 H s 23 0.094193 5 H s - Vector 7 Occ=2.000000D+00 E=-6.778738D-01 + Vector 7 Occ=2.000000D+00 E=-6.778754D-01 MO Center= 1.8D-01, 4.2D-01, -1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.416993 10 C s 30 -0.338426 6 C s - 6 -0.215976 1 C s 13 0.201578 2 C py + 45 0.416991 10 C s 30 -0.338420 6 C s + 6 -0.215985 1 C s 13 0.201579 2 C py 41 0.175275 10 C s 40 -0.166838 10 C s + 25 0.110401 6 C s 26 -0.105977 6 C s + 49 0.099792 11 H s 15 0.093684 2 C s - Vector 8 Occ=2.000000D+00 E=-5.179215D-01 + Vector 8 Occ=2.000000D+00 E=-5.179210D-01 MO Center= 8.0D-02, 3.9D-01, 1.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.469624 2 C s 45 -0.271218 10 C s - 30 -0.213190 6 C s 43 -0.207541 10 C py - 6 -0.184489 1 C s 27 -0.152874 6 C px - 3 0.151905 1 C px + 15 0.469623 2 C s 45 -0.271213 10 C s + 30 -0.213190 6 C s 43 -0.207542 10 C py + 6 -0.184492 1 C s 27 -0.152873 6 C px + 3 0.151905 1 C px 11 0.135840 2 C s + 10 -0.132913 2 C s 51 -0.126569 12 H s - Vector 9 Occ=2.000000D+00 E=-4.521105D-01 + Vector 9 Occ=2.000000D+00 E=-4.521113D-01 MO Center= 1.7D-01, 7.4D-02, 4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.230281 10 C px 12 0.175015 2 C px - 4 -0.157347 1 C py 34 -0.154014 7 H s - 29 -0.151450 6 C pz + 42 0.230295 10 C px 12 0.175016 2 C px + 4 -0.157349 1 C py 34 -0.154008 7 H s + 29 -0.151440 6 C pz 46 0.144491 10 C px + 28 0.139623 6 C py 16 0.132552 2 C px + 51 0.126630 12 H s 30 -0.120769 6 C s - Vector 10 Occ=2.000000D+00 E=-4.459211D-01 + Vector 10 Occ=2.000000D+00 E=-4.459215D-01 MO Center= 7.0D-02, 2.3D-01, -1.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.233320 10 C py 13 0.231800 2 C py - 27 0.192816 6 C px 3 -0.183716 1 C px - 17 0.162216 2 C py + 43 -0.233321 10 C py 13 0.231794 2 C py + 27 0.192810 6 C px 3 -0.183709 1 C px + 17 0.162213 2 C py 36 0.147716 8 H s + 45 -0.147321 10 C s 21 0.134938 4 H s + 31 0.133183 6 C px 47 -0.129722 10 C py - Vector 11 Occ=2.000000D+00 E=-4.394441D-01 + Vector 11 Occ=2.000000D+00 E=-4.394447D-01 MO Center= 9.8D-02, -4.0D-01, -3.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.240168 6 C pz 5 0.183184 1 C pz - 33 0.174964 6 C pz 38 -0.164448 9 H s - 42 0.152205 10 C px + 29 0.240174 6 C pz 5 0.183175 1 C pz + 33 0.174970 6 C pz 38 -0.164442 9 H s + 42 0.152190 10 C px 39 -0.146008 9 H s + 23 0.143113 5 H s 9 0.132479 1 C pz + 14 0.129418 2 C pz 24 0.125463 5 H s - Vector 12 Occ=2.000000D+00 E=-3.920115D-01 + Vector 12 Occ=2.000000D+00 E=-3.920108D-01 MO Center= -4.8D-01, -8.9D-01, -2.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.314225 1 C pz 9 0.249330 1 C pz - 29 -0.221010 6 C pz 19 -0.203285 3 H s - 20 -0.186560 3 H s 33 -0.183215 6 C pz + 5 0.314230 1 C pz 9 0.249334 1 C pz + 29 -0.221002 6 C pz 19 -0.203286 3 H s + 20 -0.186563 3 H s 33 -0.183210 6 C pz + 23 0.148156 5 H s 34 -0.137593 7 H s + 24 0.132059 5 H s 38 0.128328 9 H s - Vector 13 Occ=2.000000D+00 E=-3.696869D-01 + Vector 13 Occ=2.000000D+00 E=-3.696874D-01 MO Center= -6.3D-01, -7.5D-02, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.279301 1 C py 8 0.222387 1 C py - 21 0.203360 4 H s 22 0.191136 4 H s - 42 0.179955 10 C px 27 -0.150872 6 C px + 4 0.279306 1 C py 8 0.222391 1 C py + 21 0.203359 4 H s 22 0.191133 4 H s + 42 0.179957 10 C px 27 -0.150865 6 C px + 23 -0.140741 5 H s 24 -0.138012 5 H s + 51 0.135208 12 H s 52 0.135467 12 H s - Vector 14 Occ=2.000000D+00 E=-3.538236D-01 + Vector 14 Occ=2.000000D+00 E=-3.538239D-01 MO Center= 6.1D-01, -3.4D-01, -1.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.252647 6 C py 13 0.230339 2 C py - 32 -0.207596 6 C py 43 -0.200764 10 C py - 37 -0.195153 8 H s 36 -0.188159 8 H s - 3 -0.170103 1 C px + 28 -0.252654 6 C py 13 0.230342 2 C py + 32 -0.207602 6 C py 43 -0.200767 10 C py + 37 -0.195149 8 H s 36 -0.188158 8 H s + 3 -0.170098 1 C px 17 0.142672 2 C py + 35 0.129357 7 H s 4 -0.125466 1 C py - Vector 15 Occ=2.000000D+00 E=-3.327384D-01 + Vector 15 Occ=2.000000D+00 E=-3.327376D-01 MO Center= 1.4D-01, 2.7D-01, -1.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.279026 2 C px 28 0.200496 6 C py - 3 -0.198038 1 C px 16 0.198288 2 C px - 27 -0.194596 6 C px 42 -0.190068 10 C px - 50 0.177930 11 H s 7 -0.162534 1 C px - 46 -0.160955 10 C px 49 0.160406 11 H s + 12 0.279033 2 C px 28 0.200488 6 C py + 3 -0.198047 1 C px 16 0.198293 2 C px + 27 -0.194606 6 C px 42 -0.190060 10 C px + 50 0.177920 11 H s 7 -0.162542 1 C px + 46 -0.160949 10 C px 49 0.160400 11 H s - Vector 16 Occ=2.000000D+00 E=-2.386281D-01 + Vector 16 Occ=2.000000D+00 E=-2.386288D-01 MO Center= 4.7D-02, 6.3D-01, -5.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376953 10 C pz 44 0.348340 10 C pz - 18 0.315367 2 C pz 14 0.306806 2 C pz + 48 0.376952 10 C pz 44 0.348340 10 C pz + 18 0.315367 2 C pz 14 0.306807 2 C pz + 39 0.141848 9 H s 20 0.126797 3 H s + 24 -0.115502 5 H s 35 -0.100334 7 H s + 29 -0.095177 6 C pz 38 0.093820 9 H s - Vector 17 Occ=0.000000D+00 E= 3.992383D-02 + Vector 17 Occ=0.000000D+00 E= 3.992511D-02 MO Center= -6.2D-03, 5.4D-01, -4.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.639708 2 C pz 48 -0.640363 10 C pz - 14 0.379831 2 C pz 20 0.337171 3 H s - 44 -0.335324 10 C pz 39 0.262316 9 H s - 35 -0.224809 7 H s 24 -0.221480 5 H s + 18 0.639708 2 C pz 48 -0.640366 10 C pz + 14 0.379829 2 C pz 20 0.337170 3 H s + 44 -0.335325 10 C pz 39 0.262310 9 H s + 35 -0.224821 7 H s 24 -0.221497 5 H s + 9 0.128449 1 C pz 46 -0.084070 10 C px - Vector 18 Occ=0.000000D+00 E= 1.159226D-01 + Vector 18 Occ=0.000000D+00 E= 1.159218D-01 MO Center= 1.6D-01, -5.9D-01, -9.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.284787 6 C s 6 1.163373 1 C s - 39 -0.805514 9 H s 35 -0.670427 7 H s - 20 -0.647028 3 H s 24 -0.643354 5 H s - 45 0.583380 10 C s 37 -0.564335 8 H s - 22 -0.544506 4 H s 52 -0.466067 12 H s + 30 1.284806 6 C s 6 1.163343 1 C s + 39 -0.805598 9 H s 35 -0.670434 7 H s + 20 -0.647049 3 H s 24 -0.643357 5 H s + 45 0.583340 10 C s 37 -0.564273 8 H s + 22 -0.544453 4 H s 52 -0.466003 12 H s - Vector 19 Occ=0.000000D+00 E= 1.503250D-01 + Vector 19 Occ=0.000000D+00 E= 1.503248D-01 MO Center= 3.2D-01, -1.3D-01, -4.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.906214 8 H s 22 0.891791 4 H s - 32 -0.715844 6 C py 39 -0.719294 9 H s - 8 -0.587316 1 C py 35 -0.580903 7 H s - 52 0.561829 12 H s 47 -0.493367 10 C py - 31 -0.457231 6 C px 45 -0.445952 10 C s + 37 0.906206 8 H s 22 0.891888 4 H s + 32 -0.715799 6 C py 39 -0.719290 9 H s + 8 -0.587274 1 C py 35 -0.580801 7 H s + 52 0.561835 12 H s 47 -0.493403 10 C py + 31 -0.457243 6 C px 45 -0.446029 10 C s - Vector 20 Occ=0.000000D+00 E= 1.693768D-01 + Vector 20 Occ=0.000000D+00 E= 1.693790D-01 MO Center= -2.1D-01, 7.0D-01, 1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.011078 11 H s 52 -0.916490 12 H s - 46 0.839176 10 C px 22 0.740485 4 H s - 7 0.682291 1 C px 24 -0.493730 5 H s - 37 -0.492786 8 H s 31 0.475606 6 C px - 35 0.371258 7 H s 6 0.359362 1 C s + 50 1.011056 11 H s 52 -0.916492 12 H s + 46 0.839159 10 C px 22 0.740418 4 H s + 7 0.682281 1 C px 24 -0.493815 5 H s + 37 -0.492818 8 H s 31 0.475634 6 C px + 35 0.371292 7 H s 6 0.359516 1 C s - Vector 21 Occ=0.000000D+00 E= 1.816542D-01 + Vector 21 Occ=0.000000D+00 E= 1.816519D-01 MO Center= -2.4D-01, -9.3D-01, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.767695 1 C s 30 -1.367478 6 C s - 24 -1.123485 5 H s 20 -0.817738 3 H s - 39 0.817700 9 H s 37 0.761640 8 H s - 22 -0.535346 4 H s 8 -0.395703 1 C py - 35 0.389958 7 H s 33 0.287506 6 C pz + 6 1.767625 1 C s 30 -1.367351 6 C s + 24 -1.123491 5 H s 20 -0.817726 3 H s + 39 0.817759 9 H s 37 0.761666 8 H s + 22 -0.535303 4 H s 8 -0.395743 1 C py + 35 0.389744 7 H s 33 0.287645 6 C pz - Vector 22 Occ=0.000000D+00 E= 1.896058D-01 - MO Center= 1.6D-01, -7.0D-01, -4.6D-02, r^2= 5.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.896049D-01 + MO Center= 1.6D-01, -7.0D-01, -4.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.130841 7 H s 33 1.037067 6 C pz - 39 0.856368 9 H s 20 0.786181 3 H s - 9 0.694078 1 C pz 45 0.691538 10 C s - 6 -0.583873 1 C s 24 -0.565778 5 H s - 18 -0.478617 2 C pz 22 0.478493 4 H s + 35 -1.130996 7 H s 33 1.037090 6 C pz + 39 0.856264 9 H s 20 0.786274 3 H s + 9 0.694141 1 C pz 45 0.691241 10 C s + 6 -0.583925 1 C s 24 -0.565791 5 H s + 18 -0.478645 2 C pz 22 0.478459 4 H s - Vector 23 Occ=0.000000D+00 E= 1.990284D-01 + Vector 23 Occ=0.000000D+00 E= 1.990330D-01 MO Center= 3.7D-01, 9.0D-01, 1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.731907 10 C s 30 -1.060905 6 C s - 52 -1.036971 12 H s 50 -1.020498 11 H s - 37 0.784622 8 H s 6 -0.590181 1 C s - 35 0.587827 7 H s 17 -0.466427 2 C py - 22 0.457254 4 H s 33 -0.408026 6 C pz + 45 1.732051 10 C s 30 -1.060978 6 C s + 52 -1.037057 12 H s 50 -1.020594 11 H s + 37 0.784651 8 H s 6 -0.590217 1 C s + 35 0.587651 7 H s 17 -0.466459 2 C py + 22 0.457365 4 H s 33 -0.407823 6 C pz - Vector 24 Occ=0.000000D+00 E= 2.088902D-01 + Vector 24 Occ=0.000000D+00 E= 2.088883D-01 MO Center= -5.1D-01, -1.1D+00, -1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.300668 3 H s 9 1.113460 1 C pz - 24 -0.919261 5 H s 39 -0.809747 9 H s - 35 0.781925 7 H s 33 -0.740340 6 C pz - 15 0.408149 2 C s 22 -0.357229 4 H s - 30 -0.334996 6 C s 5 0.288309 1 C pz + 20 1.300590 3 H s 9 1.113437 1 C pz + 24 -0.919294 5 H s 39 -0.809711 9 H s + 35 0.781986 7 H s 33 -0.740351 6 C pz + 15 0.408136 2 C s 22 -0.357235 4 H s + 30 -0.335099 6 C s 5 0.288308 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.358481D-01 + Vector 25 Occ=0.000000D+00 E= 2.358503D-01 MO Center= -1.3D-01, 2.5D-01, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.108683 4 H s 37 -0.964531 8 H s - 8 -0.883152 1 C py 50 -0.852010 11 H s - 32 0.824866 6 C py 52 0.687580 12 H s - 35 0.642086 7 H s 46 -0.632859 10 C px - 24 -0.619832 5 H s 30 0.599249 6 C s + 22 1.108671 4 H s 37 -0.964580 8 H s + 8 -0.883142 1 C py 50 -0.852003 11 H s + 32 0.824886 6 C py 52 0.687626 12 H s + 35 0.642050 7 H s 46 -0.632865 10 C px + 24 -0.619785 5 H s 30 0.599347 6 C s - Vector 26 Occ=0.000000D+00 E= 2.579071D-01 + Vector 26 Occ=0.000000D+00 E= 2.579067D-01 MO Center= -9.0D-02, -3.6D-01, 1.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.905779 2 C s 30 -1.114843 6 C s - 31 1.078635 6 C px 6 -1.067217 1 C s - 7 -1.021500 1 C px 45 -0.755541 10 C s - 17 -0.687376 2 C py 8 -0.527800 1 C py - 47 0.373691 10 C py 39 0.356667 9 H s + 15 2.905750 2 C s 30 -1.114819 6 C s + 31 1.078622 6 C px 6 -1.067195 1 C s + 7 -1.021498 1 C px 45 -0.755589 10 C s + 17 -0.687380 2 C py 8 -0.527807 1 C py + 47 0.373664 10 C py 39 0.356644 9 H s - Vector 27 Occ=0.000000D+00 E= 3.460104D-01 + Vector 27 Occ=0.000000D+00 E= 3.460111D-01 MO Center= 1.4D-01, 1.7D-01, -8.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.408285 2 C px 46 -1.493604 10 C px - 30 -1.352088 6 C s 6 1.153406 1 C s - 52 1.136389 12 H s 50 -1.108354 11 H s - 31 1.001039 6 C px 7 0.980787 1 C px - 32 -0.978682 6 C py 8 0.887554 1 C py + 16 2.408250 2 C px 46 -1.493651 10 C px + 30 -1.352045 6 C s 6 1.153370 1 C s + 52 1.136447 12 H s 50 -1.108407 11 H s + 31 1.001026 6 C px 7 0.980772 1 C px + 32 -0.978668 6 C py 8 0.887535 1 C py - Vector 28 Occ=0.000000D+00 E= 4.377223D-01 - MO Center= 7.8D-02, 1.2D+00, -5.1D-02, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 4.377241D-01 + MO Center= 7.8D-02, 1.2D+00, -5.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.123260 2 C py 45 -2.918580 10 C s - 47 2.889966 10 C py 15 2.329332 2 C s - 31 -0.944291 6 C px 7 0.831797 1 C px - 37 0.671256 8 H s 22 0.620303 4 H s - 8 -0.471606 1 C py 30 0.461331 6 C s + 17 3.123262 2 C py 45 -2.918599 10 C s + 47 2.889981 10 C py 15 2.329366 2 C s + 31 -0.944294 6 C px 7 0.831788 1 C px + 37 0.671251 8 H s 22 0.620295 4 H s + 8 -0.471601 1 C py 30 0.461330 6 C s - Vector 29 Occ=0.000000D+00 E= 6.481502D-01 + Vector 29 Occ=0.000000D+00 E= 6.481497D-01 MO Center= -2.7D-02, -6.3D-01, 3.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.649437 6 C px 7 -0.511713 1 C px - 8 0.494500 1 C py 27 -0.474567 6 C px - 3 0.442528 1 C px 15 0.361239 2 C s - 21 -0.362872 4 H s 36 -0.352575 8 H s - 43 0.308749 10 C py 4 -0.304968 1 C py + 31 0.649415 6 C px 7 -0.511700 1 C px + 8 0.494482 1 C py 27 -0.474560 6 C px + 3 0.442530 1 C px 15 0.361240 2 C s + 21 -0.362867 4 H s 36 -0.352580 8 H s + 43 0.308750 10 C py 4 -0.304960 1 C py + + Vector 30 Occ=0.000000D+00 E= 6.888283D-01 + MO Center= -4.6D-01, -1.1D-01, 5.8D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.701224 1 C px 8 0.695840 1 C py + 46 -0.686343 10 C px 32 -0.617760 6 C py + 3 -0.467665 1 C px 4 -0.468866 1 C py + 17 0.426401 2 C py 16 0.413883 2 C px + 28 0.395193 6 C py 42 0.362320 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.102166D-01 + MO Center= 7.1D-02, 3.0D-01, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.625133 1 C pz 44 -0.607321 10 C pz + 48 0.587725 10 C pz 31 0.560653 6 C px + 17 -0.499553 2 C py 14 -0.482770 2 C pz + 33 0.436298 6 C pz 5 -0.343713 1 C pz + 32 -0.307881 6 C py 45 0.271666 10 C s + + Vector 32 Occ=0.000000D+00 E= 7.193002D-01 + MO Center= 2.2D-01, -1.4D-01, 6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.934503 2 C py 7 0.798170 1 C px + 31 -0.758576 6 C px 15 -0.563302 2 C s + 28 -0.482642 6 C py 32 0.468131 6 C py + 27 0.464241 6 C px 45 -0.460871 10 C s + 43 0.445150 10 C py 3 -0.435794 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.692800D-01 + MO Center= 1.6D-01, -3.7D-01, 6.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.140871 6 C pz 9 -0.867576 1 C pz + 29 -0.653291 6 C pz 5 0.505806 1 C pz + 17 -0.411361 2 C py 48 0.340397 10 C pz + 19 -0.324586 3 H s 38 0.324260 9 H s + 23 0.312179 5 H s 44 -0.278924 10 C pz + + Vector 34 Occ=0.000000D+00 E= 8.217597D-01 + MO Center= 1.5D-01, 4.2D-01, 4.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.979877 2 C py 45 -0.774782 10 C s + 48 0.739599 10 C pz 44 -0.713854 10 C pz + 8 -0.563141 1 C py 33 -0.529378 6 C pz + 30 0.420244 6 C s 31 -0.403559 6 C px + 32 -0.400649 6 C py 14 0.364546 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.398260D-01 + MO Center= 4.5D-01, 7.8D-02, 7.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951097 2 C px 12 -0.652485 2 C px + 17 0.651699 2 C py 7 0.645309 1 C px + 45 -0.645559 10 C s 32 -0.560756 6 C py + 6 0.458332 1 C s 36 -0.431997 8 H s + 31 0.386490 6 C px 43 0.367211 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.562992D-01 + MO Center= 1.3D-01, 1.1D+00, 4.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.655318 12 H s 47 0.648341 10 C py + 16 0.611358 2 C px 7 0.482468 1 C px + 49 -0.464259 11 H s 43 -0.459319 10 C py + 13 -0.448705 2 C py 12 -0.378095 2 C px + 8 0.369410 1 C py 45 0.352788 10 C s + + Vector 37 Occ=0.000000D+00 E= 8.735566D-01 + MO Center= -4.9D-01, 1.4D-01, 9.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.403103 2 C py 18 0.877944 2 C pz + 31 -0.802370 6 C px 8 -0.742282 1 C py + 9 -0.697357 1 C pz 45 -0.669184 10 C s + 30 0.664255 6 C s 16 -0.587264 2 C px + 14 -0.527111 2 C pz 20 -0.436821 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.305629D-01 + MO Center= -5.4D-02, -3.0D-01, -4.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.404495 6 C pz 9 1.254672 1 C pz + 18 -1.159401 2 C pz 17 1.044879 2 C py + 45 -0.758693 10 C s 8 -0.698180 1 C py + 24 -0.680389 5 H s 35 -0.661983 7 H s + 29 -0.598571 6 C pz 5 -0.532137 1 C pz + + Vector 39 Occ=0.000000D+00 E= 9.821744D-01 + MO Center= -1.4D-01, -8.1D-01, -6.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.267415 2 C py 45 -0.874137 10 C s + 8 -0.705961 1 C py 35 -0.601657 7 H s + 20 -0.542047 3 H s 38 0.520558 9 H s + 19 0.502952 3 H s 7 0.500153 1 C px + 34 0.468174 7 H s 13 -0.459887 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.918289D-01 + MO Center= 3.2D-01, -6.1D-02, -4.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.423894 2 C px 32 -1.281348 6 C py + 8 1.145133 1 C py 37 0.928355 8 H s + 46 -0.824430 10 C px 6 0.760845 1 C s + 52 0.726486 12 H s 30 -0.703295 6 C s + 31 -0.687819 6 C px 22 -0.673594 4 H s + + Vector 41 Occ=0.000000D+00 E= 1.040873D+00 + MO Center= -8.6D-02, -7.6D-01, -8.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.769266 3 H s 18 0.674668 2 C pz + 39 0.640292 9 H s 46 0.584609 10 C px + 19 -0.569729 3 H s 35 -0.556329 7 H s + 38 -0.512636 9 H s 34 0.507427 7 H s + 23 0.501541 5 H s 52 -0.476614 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.058521D+00 + MO Center= 1.9D-02, 8.4D-01, 4.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.758410 10 C px 52 -1.273203 12 H s + 50 1.238371 11 H s 42 -0.871950 10 C px + 24 0.706442 5 H s 8 0.622980 1 C py + 32 -0.613636 6 C py 37 0.576861 8 H s + 35 -0.509212 7 H s 16 -0.414413 2 C px + + Vector 43 Occ=0.000000D+00 E= 1.082259D+00 + MO Center= 6.5D-02, -6.8D-01, -4.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.954905 9 H s 20 0.900349 3 H s + 19 -0.653345 3 H s 36 -0.628634 8 H s + 38 0.613292 9 H s 33 -0.592834 6 C pz + 16 -0.536135 2 C px 24 -0.465919 5 H s + 6 -0.454967 1 C s 37 0.454951 8 H s + + Vector 44 Occ=0.000000D+00 E= 1.085585D+00 + MO Center= -3.9D-01, -7.1D-01, 3.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.804095 5 H s 46 -0.761334 10 C px + 21 0.672456 4 H s 23 -0.661026 5 H s + 35 -0.627675 7 H s 34 0.604815 7 H s + 22 -0.520080 4 H s 39 0.508812 9 H s + 9 -0.455361 1 C pz 20 -0.374554 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.119068D+00 + MO Center= -5.2D-01, -3.8D-02, 9.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.139386 4 H s 21 -0.794695 4 H s + 50 -0.607085 11 H s 7 0.601931 1 C px + 36 -0.598482 8 H s 45 0.597706 10 C s + 47 0.545333 10 C py 6 -0.535044 1 C s + 17 -0.519536 2 C py 3 -0.516636 1 C px + + Vector 46 Occ=0.000000D+00 E= 1.140676D+00 + MO Center= 7.7D-01, -1.4D-01, -2.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.418060 2 C py 31 -1.282260 6 C px + 47 1.088486 10 C py 37 1.063490 8 H s + 52 -0.639395 12 H s 35 0.608200 7 H s + 45 -0.545808 10 C s 50 -0.536802 11 H s + 6 0.524146 1 C s 36 -0.513469 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.171747D+00 + MO Center= -1.4D-01, -1.1D-01, -1.7D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.964648 2 C py 45 -1.550853 10 C s + 47 1.417284 10 C py 7 1.028187 1 C px + 30 0.977502 6 C s 13 -0.725608 2 C py + 50 -0.617420 11 H s 15 0.587799 2 C s + 52 -0.546893 12 H s 23 -0.512259 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431640D+00 + MO Center= 8.5D-03, 5.3D-01, -2.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.375504 10 C s 41 -1.274783 10 C s + 17 -0.998800 2 C py 11 -0.931864 2 C s + 15 0.896019 2 C s 50 -0.635212 11 H s + 52 -0.627327 12 H s 2 -0.555912 1 C s + 26 -0.498541 6 C s 6 0.492695 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.511498D+00 + MO Center= -2.5D-03, 7.4D-01, -4.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.113245 2 C px 46 -2.837600 10 C px + 30 -1.676032 6 C s 6 1.388460 1 C s + 12 -0.812603 2 C px 8 0.787386 1 C py + 50 -0.786390 11 H s 32 -0.776149 6 C py + 52 0.687804 12 H s 51 0.682879 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.757745D+00 + MO Center= 4.3D-02, 3.4D-01, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.519171 10 C s 6 -2.224241 1 C s + 17 -1.837487 2 C py 30 -1.826151 6 C s + 15 -1.501293 2 C s 41 -1.267293 10 C s + 47 -1.160058 10 C py 2 1.027459 1 C s + 26 0.979076 6 C s 11 0.646621 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.893299D+00 + MO Center= 1.9D-01, 3.2D-02, 4.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.181920 2 C s 30 -2.958830 6 C s + 45 -2.558440 10 C s 6 -2.049142 1 C s + 11 -1.657977 2 C s 26 1.048400 6 C s + 47 0.811948 10 C py 32 -0.763763 6 C py + 2 0.722230 1 C s 41 0.539251 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.052190D+00 + MO Center= -1.5D-01, -6.9D-01, 3.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.392807 1 C s 30 -3.835394 6 C s + 16 2.962611 2 C px 2 -1.563286 1 C s + 26 1.432742 6 C s 46 -0.988900 10 C px + 7 0.824480 1 C px 31 0.716598 6 C px + 32 -0.637933 6 C py 20 -0.485590 3 H s center of mass -------------- - x = 0.01685337 y = 0.01910525 z = 0.01449839 + x = 0.01685839 y = 0.01911312 z = 0.01449712 moments of inertia (a.u.) ------------------ - 195.914400960499 -4.124946304703 15.256893533335 - -4.124946304703 213.794788007273 6.224263186448 - 15.256893533335 6.224263186448 382.725161905909 + 195.915129380723 -4.124712868903 15.256414602483 + -4.124712868903 213.793953287041 6.223625881761 + 15.256414602483 6.223625881761 382.725045215518 Multipole analysis of the density --------------------------------- @@ -32185,72 +50922,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.024624 -0.204240 -0.204240 0.383856 - 1 0 1 0 -0.192140 0.234390 0.234390 -0.660919 - 1 0 0 1 0.000345 -0.176274 -0.176274 0.352893 + 1 1 0 0 -0.024614 -0.204299 -0.204299 0.383984 + 1 0 1 0 -0.192109 0.234305 0.234305 -0.660718 + 1 0 0 1 0.000365 -0.176247 -0.176247 0.352860 - 2 2 0 0 -18.914228 -75.014033 -75.014033 131.113837 - 2 1 1 0 0.212591 -1.387643 -1.387643 2.987876 - 2 1 0 1 -0.055511 4.852788 4.852788 -9.761086 - 2 0 2 0 -19.541965 -68.382514 -68.382514 117.223064 - 2 0 1 1 -0.137771 1.810324 1.810324 -3.758418 - 2 0 0 2 -20.633945 -16.744236 -16.744236 12.854528 + 2 2 0 0 -18.914195 -75.013718 -75.013718 131.113242 + 2 1 1 0 0.212597 -1.387590 -1.387590 2.987778 + 2 1 0 1 -0.055464 4.852656 4.852656 -9.760776 + 2 0 2 0 -19.541974 -68.382649 -68.382649 117.223324 + 2 0 1 1 -0.137852 1.810121 1.810121 -3.758095 + 2 0 0 2 -20.633939 -16.744269 -16.744269 12.854599 - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.429268 -1.246216 0.244882 -0.000063 -0.001777 -0.002690 - 2 C 0.028477 0.205880 0.066664 0.007172 -0.012123 -0.012103 - 3 H -2.771299 -2.351099 -1.472846 -0.001211 0.000747 0.002092 - 4 H -4.017751 0.033981 0.513512 0.003131 -0.001831 -0.000230 - 5 H -2.381042 -2.576965 1.824779 -0.000103 0.001703 -0.002437 - 6 C 2.351637 -1.373394 -0.127463 0.002253 -0.001559 0.018819 - 7 H 2.513151 -2.713481 1.457009 0.002316 0.006318 0.013241 - 8 H 4.080108 -0.243272 -0.209014 0.001013 -0.001747 -0.000598 - 9 H 1.969638 -2.097775 -2.069184 -0.019943 0.022467 -0.012672 - 10 C 0.142885 2.705542 -0.107288 0.000679 -0.006075 -0.008357 - 11 H -1.513511 3.866588 0.122770 0.005233 -0.004486 0.004948 - 12 H 1.942177 3.670221 -0.274901 -0.000477 -0.001638 -0.000011 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -156.36235327909122 - neb: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -32265,9 +50948,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -32296,7 +50979,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -32308,315 +50991,699 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.429257 -1.246209 0.244876 -0.000062 -0.001773 -0.002688 + 2 C 0.028485 0.205900 0.066639 0.007173 -0.012114 -0.012108 + 3 H -2.771299 -2.351111 -1.472856 -0.001212 0.000745 0.002088 + 4 H -4.017744 0.033981 0.513508 0.003132 -0.001831 -0.000230 + 5 H -2.381031 -2.576963 1.824784 -0.000104 0.001700 -0.002434 + 6 C 2.351639 -1.373395 -0.127459 0.002258 -0.001558 0.018818 + 7 H 2.513142 -2.713468 1.457035 0.002316 0.006316 0.013244 + 8 H 4.080095 -0.243278 -0.209019 0.001008 -0.001748 -0.000597 + 9 H 1.969623 -2.097781 -2.069190 -0.019943 0.022467 -0.012674 + 10 C 0.142889 2.705558 -0.107268 0.000680 -0.006069 -0.008354 + 11 H -1.513509 3.866572 0.122763 0.005237 -0.004490 0.004946 + 12 H 1.942168 3.670207 -0.274895 -0.000483 -0.001644 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.01 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36235247983211 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 211.6 - Time prior to 1st pass: 211.6 + Time after variat. SCF: 37.9 + Time prior to 1st pass: 37.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.839D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3265580028 -2.77D+02 7.28D-04 1.04D-03 212.2 - d= 0,ls=0.0,diis 2 -156.3267631004 -2.05D-04 1.87D-04 3.67D-05 212.6 - d= 0,ls=0.0,diis 3 -156.3267640283 -9.28D-07 8.67D-05 3.70D-05 212.8 - d= 0,ls=0.0,diis 4 -156.3267685838 -4.56D-06 2.04D-05 5.59D-07 213.2 - d= 0,ls=0.0,diis 5 -156.3267686347 -5.09D-08 8.11D-06 2.81D-07 213.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3267686714 -3.68D-08 1.66D-06 5.61D-09 213.8 - d= 0,ls=0.0,diis 7 -156.3267686723 -8.98D-10 5.91D-07 2.06D-10 214.1 + d= 0,ls=0.0,diis 1 -156.3265567278 -2.77D+02 7.29D-04 1.03D-03 37.9 + d= 0,ls=0.0,diis 2 -156.3267617599 -2.05D-04 1.88D-04 3.71D-05 38.0 + d= 0,ls=0.0,diis 3 -156.3267626602 -9.00D-07 8.72D-05 3.75D-05 38.0 + d= 0,ls=0.0,diis 4 -156.3267672819 -4.62D-06 2.04D-05 5.52D-07 38.0 + d= 0,ls=0.0,diis 5 -156.3267673313 -4.94D-08 8.14D-06 2.85D-07 38.1 - Total DFT energy = -156.326768672340 - One electron energy = -447.781789335833 - Coulomb energy = 195.157133070030 - Exchange-Corr. energy = -24.599930541395 - Nuclear repulsion energy = 120.897818134859 + Total DFT energy = -156.326767331277 + One electron energy = -447.782863677335 + Coulomb energy = 195.158152215675 + Exchange-Corr. energy = -24.599975658058 + Nuclear repulsion energy = 120.897919788440 - Numeric. integr. density = 31.999978647820 + Numeric. integr. density = 31.999978641394 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008947D+01 + Vector 1 Occ=2.000000D+00 E=-1.012716D+01 + MO Center= 2.7D-02, 8.5D-02, 6.3D-02, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.984399 2 C s 11 0.111018 2 C s + 15 -0.098641 2 C s 25 -0.050672 6 C s + 45 0.033102 10 C s 1 -0.027010 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.012199D+01 + MO Center= 1.2D+00, -7.2D-01, -3.1D-03, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.984493 6 C s 26 0.111788 6 C s + 30 -0.090705 6 C s 10 0.049948 2 C s + 1 -0.032941 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011346D+01 + MO Center= -1.3D+00, -6.8D-01, 1.4D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985425 1 C s 2 0.112538 1 C s + 6 -0.095209 1 C s 25 0.030843 6 C s + 10 0.028235 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.008948D+01 MO Center= 9.3D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985390 10 C s + 40 0.985390 10 C s 41 0.106937 10 C s + 45 -0.082504 10 C s 15 0.025297 2 C s Vector 5 Occ=2.000000D+00 E=-8.197184D-01 MO Center= 1.3D-01, -3.4D-02, -1.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.352263 2 C s 30 0.255805 6 C s - 6 0.203137 1 C s 45 0.172083 10 C s + 15 0.352261 2 C s 30 0.255797 6 C s + 6 0.203139 1 C s 45 0.172090 10 C s 11 0.168904 2 C s 10 -0.165435 2 C s + 25 -0.109739 6 C s 26 0.107933 6 C s + 41 0.104585 10 C s 40 -0.094345 10 C s - Vector 6 Occ=2.000000D+00 E=-6.961335D-01 + Vector 6 Occ=2.000000D+00 E=-6.961330D-01 MO Center= -5.2D-01, -5.6D-01, 8.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.545579 1 C s 30 -0.346334 6 C s - 1 -0.177924 1 C s 2 0.168013 1 C s - 12 -0.153103 2 C px + 6 0.545590 1 C s 30 -0.346305 6 C s + 1 -0.177927 1 C s 2 0.168016 1 C s + 12 -0.153099 2 C px 25 0.113562 6 C s + 21 0.107501 4 H s 26 -0.106783 6 C s + 19 0.102052 3 H s 23 0.101473 5 H s - Vector 7 Occ=2.000000D+00 E=-6.750757D-01 + Vector 7 Occ=2.000000D+00 E=-6.750769D-01 MO Center= 3.0D-01, 4.5D-01, -2.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.419248 10 C s 30 -0.367919 6 C s - 13 0.205589 2 C py 41 0.175561 10 C s - 40 -0.168322 10 C s + 45 0.419241 10 C s 30 -0.367942 6 C s + 13 0.205589 2 C py 41 0.175559 10 C s + 40 -0.168319 10 C s 6 -0.139409 1 C s + 25 0.120765 6 C s 26 -0.116753 6 C s + 49 0.104499 11 H s 51 0.092140 12 H s - Vector 8 Occ=2.000000D+00 E=-5.191149D-01 + Vector 8 Occ=2.000000D+00 E=-5.191127D-01 MO Center= 2.4D-01, 1.9D-01, 4.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468333 2 C s 45 -0.258729 10 C s - 30 -0.250517 6 C s 43 -0.184394 10 C py - 6 -0.182778 1 C s 27 -0.172186 6 C px + 15 0.468333 2 C s 45 -0.258724 10 C s + 30 -0.250522 6 C s 43 -0.184400 10 C py + 6 -0.182778 1 C s 27 -0.172178 6 C px + 3 0.149796 1 C px 10 -0.125360 2 C s + 11 0.124156 2 C s 51 -0.117716 12 H s - Vector 9 Occ=2.000000D+00 E=-4.634830D-01 + Vector 9 Occ=2.000000D+00 E=-4.634829D-01 MO Center= 3.1D-01, -3.2D-01, 1.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.212162 6 C pz 34 0.166329 7 H s - 42 -0.165371 10 C px 33 0.160426 6 C pz + 29 0.212168 6 C pz 34 0.166322 7 H s + 42 -0.165365 10 C px 33 0.160429 6 C pz + 12 -0.148079 2 C px 4 0.132879 1 C py + 28 -0.126729 6 C py 35 0.124472 7 H s + 19 -0.120030 3 H s 14 0.118828 2 C pz - Vector 10 Occ=2.000000D+00 E=-4.476505D-01 + Vector 10 Occ=2.000000D+00 E=-4.476491D-01 MO Center= 5.3D-02, 2.4D-01, 3.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.237528 10 C py 13 0.230411 2 C py - 27 0.193175 6 C px 3 -0.174093 1 C px - 45 -0.173390 10 C s 17 0.172012 2 C py + 43 -0.237538 10 C py 13 0.230416 2 C py + 27 0.193159 6 C px 3 -0.174112 1 C px + 45 -0.173388 10 C s 17 0.172016 2 C py + 36 0.143144 8 H s 21 0.137063 4 H s + 31 0.127795 6 C px 47 -0.126148 10 C py - Vector 11 Occ=2.000000D+00 E=-4.344095D-01 + Vector 11 Occ=2.000000D+00 E=-4.344122D-01 MO Center= -1.8D-01, 4.1D-02, -1.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.212677 10 C px 5 0.189446 1 C pz - 23 0.153022 5 H s + 42 0.212693 10 C px 5 0.189429 1 C pz + 23 0.153022 5 H s 29 0.146452 6 C pz + 12 0.141943 2 C px 49 -0.141944 11 H s + 9 0.141151 1 C pz 46 0.140406 10 C px + 24 0.130481 5 H s 39 -0.130915 9 H s - Vector 12 Occ=2.000000D+00 E=-3.940521D-01 + Vector 12 Occ=2.000000D+00 E=-3.940545D-01 MO Center= -5.5D-01, -6.9D-01, -6.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.295565 1 C pz 9 0.235681 1 C pz - 19 -0.210041 3 H s 29 -0.194205 6 C pz - 20 -0.192959 3 H s 33 -0.169683 6 C pz + 5 0.295575 1 C pz 9 0.235688 1 C pz + 19 -0.210046 3 H s 29 -0.194200 6 C pz + 20 -0.192964 3 H s 33 -0.169681 6 C pz + 34 -0.126435 7 H s 38 0.117555 9 H s + 35 -0.106528 7 H s 23 0.104764 5 H s - Vector 13 Occ=2.000000D+00 E=-3.711011D-01 + Vector 13 Occ=2.000000D+00 E=-3.711009D-01 MO Center= -5.5D-01, -8.5D-02, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.270034 1 C py 8 0.215540 1 C py - 21 0.194088 4 H s 42 0.187188 10 C px - 22 0.180196 4 H s 23 -0.160431 5 H s - 24 -0.156486 5 H s + 4 0.270045 1 C py 8 0.215550 1 C py + 21 0.194072 4 H s 42 0.187206 10 C px + 22 0.180178 4 H s 23 -0.160443 5 H s + 24 -0.156500 5 H s 27 -0.149552 6 C px + 51 0.140434 12 H s 52 0.139767 12 H s - Vector 14 Occ=2.000000D+00 E=-3.498365D-01 + Vector 14 Occ=2.000000D+00 E=-3.498351D-01 MO Center= 3.5D-01, -2.0D-01, 5.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.240162 1 C px 37 0.203468 8 H s - 12 -0.190092 2 C px 27 0.186021 6 C px - 7 0.183875 1 C px 36 0.181046 8 H s - 13 -0.173971 2 C py 28 0.156450 6 C py - 31 0.150708 6 C px + 3 0.240172 1 C px 37 0.203484 8 H s + 12 -0.190091 2 C px 27 0.186039 6 C px + 7 0.183882 1 C px 36 0.181063 8 H s + 13 -0.173959 2 C py 28 0.156470 6 C py + 31 0.150721 6 C px 43 0.142322 10 C py - Vector 15 Occ=2.000000D+00 E=-3.267695D-01 - MO Center= 3.9D-01, -8.5D-04, -4.7D-02, r^2= 3.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.267653D-01 + MO Center= 3.9D-01, -8.7D-04, -4.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.271416 6 C py 12 0.220378 2 C px - 32 0.214196 6 C py 16 0.168161 2 C px - 39 -0.165449 9 H s 50 0.165457 11 H s + 28 0.271420 6 C py 12 0.220386 2 C px + 32 0.214204 6 C py 16 0.168169 2 C px + 39 -0.165457 9 H s 50 0.165454 11 H s + 42 -0.147348 10 C px 49 0.145949 11 H s + 35 -0.134283 7 H s 13 -0.131819 2 C py - Vector 16 Occ=2.000000D+00 E=-2.265780D-01 + Vector 16 Occ=2.000000D+00 E=-2.265808D-01 MO Center= 1.5D-01, 5.7D-01, -1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.378180 10 C pz 44 0.345067 10 C pz - 18 0.307259 2 C pz 14 0.279909 2 C pz - 39 0.180492 9 H s + 48 0.378181 10 C pz 44 0.345072 10 C pz + 18 0.307256 2 C pz 14 0.279907 2 C pz + 39 0.180493 9 H s 29 -0.133073 6 C pz + 33 -0.129221 6 C pz 20 0.119142 3 H s + 38 0.110220 9 H s 24 -0.096015 5 H s - Vector 17 Occ=0.000000D+00 E= 4.009805D-02 + Vector 17 Occ=0.000000D+00 E= 4.010149D-02 MO Center= -2.5D-02, 4.9D-01, -1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.663422 2 C pz 48 -0.622521 10 C pz - 20 0.406373 3 H s 14 0.381350 2 C pz - 39 0.327998 9 H s 44 -0.316999 10 C pz - 35 -0.175032 7 H s 24 -0.168881 5 H s - 45 0.162493 10 C s + 18 0.663434 2 C pz 48 -0.622529 10 C pz + 20 0.406371 3 H s 14 0.381352 2 C pz + 39 0.327967 9 H s 44 -0.317001 10 C pz + 35 -0.175055 7 H s 24 -0.168914 5 H s + 45 0.162482 10 C s 9 0.147230 1 C pz - Vector 18 Occ=0.000000D+00 E= 9.099547D-02 + Vector 18 Occ=0.000000D+00 E= 9.099111D-02 MO Center= 7.1D-01, -8.9D-01, -4.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.190564 6 C s 39 -1.101784 9 H s - 35 -0.659895 7 H s 6 0.635637 1 C s - 24 -0.447902 5 H s 32 -0.432273 6 C py - 20 -0.428955 3 H s 33 -0.398267 6 C pz - 45 0.336643 10 C s 8 -0.274126 1 C py + 30 1.190554 6 C s 39 -1.101853 9 H s + 35 -0.659827 7 H s 6 0.635598 1 C s + 24 -0.447861 5 H s 32 -0.432261 6 C py + 20 -0.428968 3 H s 33 -0.398320 6 C pz + 45 0.336606 10 C s 8 -0.274125 1 C py - Vector 19 Occ=0.000000D+00 E= 1.389480D-01 + Vector 19 Occ=0.000000D+00 E= 1.389488D-01 MO Center= 1.4D-01, 2.0D-01, 1.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.127234 1 C s 22 -0.988608 4 H s - 37 -0.985495 8 H s 52 -0.683130 12 H s - 45 0.584553 10 C s 31 0.542398 6 C px - 47 0.523961 10 C py 50 -0.461139 11 H s - 39 0.452616 9 H s 32 0.449716 6 C py + 6 1.127311 1 C s 22 -0.988639 4 H s + 37 -0.985453 8 H s 52 -0.683145 12 H s + 45 0.584602 10 C s 31 0.542392 6 C px + 47 0.523965 10 C py 50 -0.461174 11 H s + 39 0.452583 9 H s 32 0.449679 6 C py - Vector 20 Occ=0.000000D+00 E= 1.700214D-01 + Vector 20 Occ=0.000000D+00 E= 1.700229D-01 MO Center= 8.3D-02, 5.4D-01, 8.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.969535 11 H s 52 -0.836203 12 H s - 46 0.790503 10 C px 22 0.741386 4 H s - 7 0.696293 1 C px 37 -0.676319 8 H s - 35 0.640518 7 H s 33 -0.495863 6 C pz - 31 0.436502 6 C px 39 -0.303122 9 H s + 50 0.969540 11 H s 52 -0.836293 12 H s + 46 0.790547 10 C px 22 0.741476 4 H s + 7 0.696362 1 C px 37 -0.676297 8 H s + 35 0.640372 7 H s 33 -0.495715 6 C pz + 31 0.436526 6 C px 39 -0.302969 9 H s - Vector 21 Occ=0.000000D+00 E= 1.730190D-01 + Vector 21 Occ=0.000000D+00 E= 1.730171D-01 MO Center= -4.5D-01, -9.9D-01, 3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.418049 5 H s 6 -1.003022 1 C s - 8 0.762383 1 C py 39 -0.734202 9 H s - 33 -0.653882 6 C pz 35 0.564690 7 H s - 30 0.548611 6 C s 37 -0.473043 8 H s - 22 -0.465520 4 H s 20 0.397172 3 H s + 24 1.418086 5 H s 6 -1.003172 1 C s + 8 0.762400 1 C py 39 -0.734186 9 H s + 33 -0.653859 6 C pz 35 0.564650 7 H s + 30 0.548710 6 C s 37 -0.473185 8 H s + 22 -0.465382 4 H s 20 0.397291 3 H s - Vector 22 Occ=0.000000D+00 E= 1.833432D-01 + Vector 22 Occ=0.000000D+00 E= 1.833437D-01 MO Center= -9.7D-03, -7.9D-01, 4.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.506602 1 C s 35 1.180802 7 H s - 20 -1.073471 3 H s 30 -0.938832 6 C s - 33 -0.717104 6 C pz 22 -0.587486 4 H s - 37 0.484651 8 H s 45 -0.470924 10 C s - 52 0.427975 12 H s 9 -0.398604 1 C pz + 6 1.506498 1 C s 35 1.180833 7 H s + 20 -1.073511 3 H s 30 -0.938648 6 C s + 33 -0.717163 6 C pz 22 -0.587421 4 H s + 37 0.484506 8 H s 45 -0.471053 10 C s + 52 0.428045 12 H s 9 -0.398727 1 C pz - Vector 23 Occ=0.000000D+00 E= 2.019231D-01 + Vector 23 Occ=0.000000D+00 E= 2.019268D-01 MO Center= 6.2D-01, 1.0D+00, 5.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.768524 10 C s 30 -1.283358 6 C s - 52 -1.103907 12 H s 50 -1.054432 11 H s - 37 0.882179 8 H s 35 0.594268 7 H s - 6 -0.527373 1 C s 17 -0.496499 2 C py - 47 0.421369 10 C py 15 0.342255 2 C s + 45 1.768479 10 C s 30 -1.283455 6 C s + 52 -1.103861 12 H s 50 -1.054404 11 H s + 37 0.882265 8 H s 35 0.594346 7 H s + 6 -0.527277 1 C s 17 -0.496499 2 C py + 47 0.421341 10 C py 15 0.342260 2 C s - Vector 24 Occ=0.000000D+00 E= 2.098887D-01 + Vector 24 Occ=0.000000D+00 E= 2.098889D-01 MO Center= -9.7D-01, -9.0D-01, -1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.411672 3 H s 9 1.228081 1 C pz - 24 -0.911981 5 H s 22 -0.689907 4 H s - 15 0.539601 2 C s 35 0.509474 7 H s - 45 -0.472539 10 C s 39 -0.468946 9 H s - 30 -0.455322 6 C s 33 -0.383328 6 C pz + 20 1.411599 3 H s 9 1.228049 1 C pz + 24 -0.912000 5 H s 22 -0.689912 4 H s + 15 0.539616 2 C s 35 0.509590 7 H s + 45 -0.472634 10 C s 39 -0.469000 9 H s + 30 -0.455361 6 C s 33 -0.383412 6 C pz - Vector 25 Occ=0.000000D+00 E= 2.387664D-01 + Vector 25 Occ=0.000000D+00 E= 2.387674D-01 MO Center= -1.9D-01, 2.7D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.057028 4 H s 50 -0.959202 11 H s - 8 -0.876259 1 C py 37 -0.869497 8 H s - 32 0.790423 6 C py 35 0.720443 7 H s - 24 -0.708434 5 H s 52 0.688767 12 H s - 46 -0.672529 10 C px 30 0.591352 6 C s + 22 1.057057 4 H s 50 -0.959222 11 H s + 8 -0.876257 1 C py 37 -0.869505 8 H s + 32 0.790426 6 C py 35 0.720426 7 H s + 24 -0.708376 5 H s 52 0.688742 12 H s + 46 -0.672519 10 C px 30 0.591385 6 C s - Vector 26 Occ=0.000000D+00 E= 2.625071D-01 + Vector 26 Occ=0.000000D+00 E= 2.625076D-01 MO Center= -2.3D-01, -3.5D-01, 7.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.934216 2 C s 6 -1.145894 1 C s - 7 -1.075568 1 C px 31 1.060689 6 C px - 30 -1.015733 6 C s 45 -0.746697 10 C s - 17 -0.701044 2 C py 8 -0.577569 1 C py - 50 0.427620 11 H s 47 0.349133 10 C py + 15 2.934184 2 C s 6 -1.145870 1 C s + 7 -1.075551 1 C px 31 1.060684 6 C px + 30 -1.015735 6 C s 45 -0.746709 10 C s + 17 -0.701048 2 C py 8 -0.577580 1 C py + 50 0.427640 11 H s 47 0.349110 10 C py - Vector 27 Occ=0.000000D+00 E= 3.480951D-01 + Vector 27 Occ=0.000000D+00 E= 3.480973D-01 MO Center= 2.8D-01, 1.3D-01, -2.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.450694 2 C px 30 -1.552303 6 C s - 46 -1.463864 10 C px 6 1.132001 1 C s - 52 1.133622 12 H s 31 1.117309 6 C px - 50 -1.065079 11 H s 32 -1.021369 6 C py - 7 0.934783 1 C px 8 0.842101 1 C py + 16 2.450672 2 C px 30 -1.552237 6 C s + 46 -1.463905 10 C px 6 1.132005 1 C s + 52 1.133663 12 H s 31 1.117276 6 C px + 50 -1.065128 11 H s 32 -1.021337 6 C py + 7 0.934786 1 C px 8 0.842106 1 C py - Vector 28 Occ=0.000000D+00 E= 4.323464D-01 + Vector 28 Occ=0.000000D+00 E= 4.323523D-01 MO Center= 1.1D-01, 1.1D+00, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.104956 2 C py 45 -2.927419 10 C s - 47 2.817770 10 C py 15 2.272234 2 C s - 31 -0.986741 6 C px 7 0.801769 1 C px - 37 0.692237 8 H s 22 0.575119 4 H s - 30 0.491074 6 C s 52 -0.486493 12 H s + 17 3.104991 2 C py 45 -2.927495 10 C s + 47 2.817839 10 C py 15 2.272346 2 C s + 31 -0.986721 6 C px 7 0.801781 1 C px + 37 0.692229 8 H s 22 0.575114 4 H s + 30 0.491040 6 C s 52 -0.486497 12 H s - Vector 29 Occ=0.000000D+00 E= 6.474652D-01 + Vector 29 Occ=0.000000D+00 E= 6.474663D-01 MO Center= -6.6D-02, -6.6D-01, 6.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.675765 6 C px 8 0.547643 1 C py - 27 -0.493052 6 C px 7 -0.471958 1 C px - 3 0.431098 1 C px 15 0.369362 2 C s - 21 -0.369998 4 H s 36 -0.326547 8 H s - 4 -0.318010 1 C py 43 0.295189 10 C py + 31 0.675743 6 C px 8 0.547664 1 C py + 27 -0.493042 6 C px 7 -0.471930 1 C px + 3 0.431096 1 C px 15 0.369380 2 C s + 21 -0.369994 4 H s 36 -0.326549 8 H s + 4 -0.318016 1 C py 43 0.295186 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.828548D-01 + MO Center= -6.0D-01, -1.5D-01, -1.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.758261 1 C px 8 0.603418 1 C py + 46 -0.598582 10 C px 17 0.590109 2 C py + 32 -0.533805 6 C py 3 -0.508424 1 C px + 4 -0.443611 1 C py 6 0.377859 1 C s + 9 -0.378044 1 C pz 15 -0.366347 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.223662D-01 + MO Center= -4.6D-01, 1.8D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.705079 1 C pz 44 -0.577982 10 C pz + 7 0.569346 1 C px 48 0.501537 10 C pz + 14 -0.470258 2 C pz 17 0.423442 2 C py + 5 -0.397679 1 C pz 19 0.363234 3 H s + 3 -0.321917 1 C px 8 0.321906 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.258829D-01 + MO Center= 7.1D-01, -2.1D-01, -6.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.929820 2 C py 31 -0.914215 6 C px + 32 0.614081 6 C py 28 -0.562222 6 C py + 45 -0.506370 10 C s 7 0.498151 1 C px + 15 -0.494065 2 C s 27 0.494793 6 C px + 43 0.451276 10 C py 30 0.383448 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.747746D-01 + MO Center= 4.8D-01, -5.9D-02, -8.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.082332 6 C pz 17 -0.817054 2 C py + 29 -0.639285 6 C pz 48 0.637763 10 C pz + 9 -0.498150 1 C pz 44 -0.475272 10 C pz + 45 0.456686 10 C s 18 -0.452268 2 C pz + 31 0.415943 6 C px 30 -0.412983 6 C s + + Vector 34 Occ=0.000000D+00 E= 8.048432D-01 + MO Center= 3.8D-02, 9.0D-02, 2.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.343511 2 C py 45 -0.933816 10 C s + 8 -0.782211 1 C py 9 -0.585942 1 C pz + 44 -0.587972 10 C pz 30 0.506084 6 C s + 6 0.429836 1 C s 46 0.426029 10 C px + 48 0.416744 10 C pz 32 -0.407430 6 C py + + Vector 35 Occ=0.000000D+00 E= 8.318568D-01 + MO Center= 7.2D-01, -3.0D-02, 1.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.640981 2 C pz 16 0.606540 2 C px + 33 0.600302 6 C pz 39 0.539387 9 H s + 48 -0.529122 10 C pz 31 0.520123 6 C px + 12 -0.500384 2 C px 9 -0.494486 1 C pz + 14 -0.464496 2 C pz 34 -0.434218 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.612194D-01 + MO Center= -1.0D-01, 1.1D+00, 2.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.684387 11 H s 16 0.670775 2 C px + 17 -0.648995 2 C py 47 -0.572643 10 C py + 31 0.541394 6 C px 51 0.535954 12 H s + 13 0.514195 2 C py 18 -0.406447 2 C pz + 9 0.371053 1 C pz 30 -0.362885 6 C s + + Vector 37 Occ=0.000000D+00 E= 8.688923D-01 + MO Center= -2.4D-01, 6.9D-02, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.012301 2 C px 7 0.746711 1 C px + 18 -0.636881 2 C pz 8 0.555306 1 C py + 12 -0.518907 2 C px 31 0.478567 6 C px + 47 0.451220 10 C py 14 0.447807 2 C pz + 39 -0.433896 9 H s 51 -0.395816 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.212563D-01 + MO Center= -9.5D-02, -4.1D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.275376 6 C pz 9 1.189731 1 C pz + 17 1.139793 2 C py 18 -1.047808 2 C pz + 8 -0.850387 1 C py 45 -0.809448 10 C s + 39 0.717908 9 H s 24 -0.710019 5 H s + 35 -0.643835 7 H s 16 -0.640456 2 C px + + Vector 39 Occ=0.000000D+00 E= 9.822789D-01 + MO Center= 8.5D-01, -7.9D-02, -1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.432412 2 C px 32 -1.335637 6 C py + 37 1.111451 8 H s 46 -1.001276 10 C px + 6 0.886237 1 C s 52 0.811426 12 H s + 35 -0.722949 7 H s 31 -0.683630 6 C px + 8 0.599457 1 C py 39 -0.561116 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.935960D-01 + MO Center= -5.0D-01, -6.2D-01, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.144280 1 C py 17 -1.085502 2 C py + 20 0.809895 3 H s 45 0.785881 10 C s + 22 -0.718259 4 H s 4 -0.634984 1 C py + 7 -0.593580 1 C px 19 -0.542708 3 H s + 38 -0.517588 9 H s 30 -0.497505 6 C s + + Vector 41 Occ=0.000000D+00 E= 1.023176D+00 + MO Center= 3.0D-01, -6.9D-01, 2.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.841685 7 H s 34 -0.734363 7 H s + 39 -0.652912 9 H s 18 -0.641725 2 C pz + 8 -0.568688 1 C py 22 0.551394 4 H s + 32 0.479292 6 C py 23 -0.396187 5 H s + 38 0.369352 9 H s 29 0.353316 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.061627D+00 + MO Center= -1.8D-01, 3.0D-01, 1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.494774 10 C px 52 -1.117192 12 H s + 50 1.074083 11 H s 24 0.948671 5 H s + 42 -0.745004 10 C px 35 -0.683355 7 H s + 32 -0.569254 6 C py 37 0.560953 8 H s + 8 0.549759 1 C py 20 -0.514911 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.077719D+00 + MO Center= -3.1D-01, -3.0D-01, -3.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.058497 3 H s 39 -0.784154 9 H s + 19 -0.715714 3 H s 52 -0.704853 12 H s + 46 0.696845 10 C px 50 0.684177 11 H s + 24 -0.590312 5 H s 38 0.488480 9 H s + 6 -0.466925 1 C s 36 -0.453355 8 H s + + Vector 44 Occ=0.000000D+00 E= 1.088198D+00 + MO Center= -8.4D-01, -4.2D-01, 2.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.870544 10 C px 21 0.860151 4 H s + 22 -0.667190 4 H s 23 -0.617850 5 H s + 24 0.563540 5 H s 32 0.549899 6 C py + 16 -0.476635 2 C px 31 0.478134 6 C px + 52 0.437647 12 H s 8 -0.428516 1 C py + + Vector 45 Occ=0.000000D+00 E= 1.128229D+00 + MO Center= -6.8D-01, -6.8D-01, 3.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.119723 4 H s 17 1.043491 2 C py + 31 -1.037090 6 C px 7 -0.785248 1 C px + 45 -0.724658 10 C s 6 0.704892 1 C s + 21 0.667013 4 H s 34 -0.655678 7 H s + 3 0.609592 1 C px 35 0.583804 7 H s + + Vector 46 Occ=0.000000D+00 E= 1.141504D+00 + MO Center= 7.9D-01, 6.3D-01, -7.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.456737 10 C py 17 1.323188 2 C py + 50 -0.975188 11 H s 37 0.968692 8 H s + 31 -0.892838 6 C px 52 -0.803208 12 H s + 36 -0.686684 8 H s 43 -0.641444 10 C py + 32 0.565467 6 C py 16 -0.500511 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.188751D+00 + MO Center= 3.8D-01, -2.7D-01, -6.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.960374 2 C py 45 -1.762196 10 C s + 47 1.117041 10 C py 30 0.963422 6 C s + 7 0.856549 1 C px 15 0.783349 2 C s + 13 -0.705493 2 C py 6 0.649432 1 C s + 16 0.626451 2 C px 36 0.541478 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.450504D+00 + MO Center= -7.2D-02, 5.2D-01, -6.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.517317 10 C s 41 -1.275630 10 C s + 17 -1.111246 2 C py 11 -0.893915 2 C s + 15 0.768334 2 C s 16 -0.766186 2 C px + 52 -0.726592 12 H s 2 -0.630488 1 C s + 30 0.632703 6 C s 50 -0.549270 11 H s + + Vector 49 Occ=0.000000D+00 E= 1.491200D+00 + MO Center= 2.4D-02, 8.0D-01, -1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.002838 2 C px 46 -2.749845 10 C px + 30 -2.074847 6 C s 6 1.539331 1 C s + 50 -0.877545 11 H s 12 -0.773887 2 C px + 8 0.703958 1 C py 51 0.701445 12 H s + 45 0.696434 10 C s 49 -0.654755 11 H s + + Vector 50 Occ=0.000000D+00 E= 1.771827D+00 + MO Center= 1.1D-01, 5.9D-02, -2.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.757822 1 C s 45 -2.629862 10 C s + 30 2.232555 6 C s 17 1.488454 2 C py + 26 -1.195825 6 C s 2 -1.181683 1 C s + 41 1.053762 10 C s 47 0.939191 10 C py + 22 -0.502224 4 H s 16 0.478243 2 C px + + Vector 51 Occ=0.000000D+00 E= 1.842659D+00 + MO Center= 4.4D-01, 1.5D-01, 8.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.056294 2 C s 30 -3.167592 6 C s + 45 -3.180740 10 C s 11 -1.647904 2 C s + 16 1.151702 2 C px 26 1.093581 6 C s + 47 0.985589 10 C py 17 0.873832 2 C py + 32 -0.858173 6 C py 41 0.771249 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.051849D+00 + MO Center= -3.8D-01, -6.1D-01, 3.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.546506 1 C s 30 -2.718799 6 C s + 16 2.354536 2 C px 15 -1.966010 2 C s + 2 -1.622600 1 C s 26 1.181343 6 C s + 7 0.844676 1 C px 45 0.807307 10 C s + 11 0.761682 2 C s 46 -0.576543 10 C px center of mass -------------- - x = 0.03217426 y = -0.01084389 z = 0.02255444 + x = 0.03217384 y = -0.01084240 z = 0.02254691 moments of inertia (a.u.) ------------------ - 192.166866488802 -8.102508270079 11.728571837382 - -8.102508270079 212.559709368471 15.817119352622 - 11.728571837382 15.817119352622 374.711970238966 + 192.167017387884 -8.102699700073 11.728198057781 + -8.102699700073 212.558977528060 15.816010312728 + 11.728198057781 15.816010312728 374.711893251458 Multipole analysis of the density --------------------------------- @@ -32625,72 +51692,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.044173 -0.409365 -0.409365 0.774556 - 1 0 1 0 -0.208910 0.607873 0.607873 -1.424656 - 1 0 0 1 0.031545 -0.263393 -0.263393 0.558331 + 1 1 0 0 -0.044159 -0.409352 -0.409352 0.774545 + 1 0 1 0 -0.208917 0.607851 0.607851 -1.424618 + 1 0 0 1 0.031650 -0.263245 -0.263245 0.558139 - 2 2 0 0 -18.993399 -74.021610 -74.021610 129.049821 - 2 1 1 0 0.390579 -2.761021 -2.761021 5.912621 - 2 1 0 1 0.146344 3.810836 3.810836 -7.475328 - 2 0 2 0 -20.017580 -66.751676 -66.751676 113.485772 - 2 0 1 1 -0.380120 4.679341 4.679341 -9.738802 - 2 0 0 2 -20.556265 -17.280896 -17.280896 14.005528 + 2 2 0 0 -18.993331 -74.021395 -74.021395 129.049460 + 2 1 1 0 0.390522 -2.761126 -2.761126 5.912775 + 2 1 0 1 0.146474 3.810768 3.810768 -7.475061 + 2 0 2 0 -20.017653 -66.751743 -66.751743 113.485832 + 2 0 1 1 -0.380273 4.678994 4.678994 -9.738261 + 2 0 0 2 -20.556324 -17.280884 -17.280884 14.005445 - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.403147 -1.295173 0.267343 0.000489 -0.003412 -0.005166 - 2 C 0.046249 0.165750 0.119353 0.017197 -0.026054 -0.024511 - 3 H -2.795247 -2.308556 -1.490483 -0.001910 0.001180 0.003688 - 4 H -3.964956 -0.016837 0.623879 0.006004 -0.003211 -0.000769 - 5 H -2.342373 -2.698334 1.773473 -0.000351 0.002915 -0.004065 - 6 C 2.353574 -1.370556 -0.006319 0.003364 -0.001330 0.045067 - 7 H 2.480701 -2.773576 1.548636 0.004444 0.009035 0.026076 - 8 H 4.098094 -0.258287 -0.010947 0.003303 -0.002126 0.000089 - 9 H 1.715117 -1.588695 -2.175697 -0.043526 0.043648 -0.034136 - 10 C 0.175195 2.639045 -0.262494 0.001448 -0.010173 -0.015989 - 11 H -1.442002 3.821558 0.017202 0.010075 -0.007803 0.009597 - 12 H 1.993997 3.563674 -0.435027 -0.000537 -0.002668 0.000119 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -156.32676867234034 - neb: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -32705,9 +51718,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -32736,7 +51749,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -32748,319 +51761,699 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.403146 -1.295175 0.267327 0.000489 -0.003413 -0.005170 + 2 C 0.046241 0.165763 0.119314 0.017193 -0.026040 -0.024517 + 3 H -2.795249 -2.308570 -1.490489 -0.001909 0.001181 0.003689 + 4 H -3.964948 -0.016838 0.623875 0.006005 -0.003210 -0.000768 + 5 H -2.342360 -2.698328 1.773478 -0.000352 0.002912 -0.004061 + 6 C 2.353571 -1.370564 -0.006329 0.003363 -0.001333 0.045050 + 7 H 2.480696 -2.773549 1.548675 0.004445 0.009033 0.026083 + 8 H 4.098086 -0.258291 -0.010954 0.003303 -0.002125 0.000091 + 9 H 1.715106 -1.588696 -2.175688 -0.043525 0.043651 -0.034127 + 10 C 0.175203 2.639050 -0.262468 0.001449 -0.010177 -0.015983 + 11 H -1.441997 3.821545 0.017195 0.010077 -0.007807 0.009596 + 12 H 1.993999 3.563665 -0.435018 -0.000540 -0.002670 0.000118 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.32676733127738 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 214.7 - Time prior to 1st pass: 214.7 + Time after variat. SCF: 38.4 + Time prior to 1st pass: 38.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.954D+05 #integrals = 8.872D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2605219902 -2.77D+02 8.05D-04 9.37D-04 215.6 - d= 0,ls=0.0,diis 2 -156.2607333269 -2.11D-04 1.81D-04 2.53D-05 215.9 - d= 0,ls=0.0,diis 3 -156.2607330103 3.17D-07 1.03D-04 3.75D-05 216.2 - d= 0,ls=0.0,diis 4 -156.2607375375 -4.53D-06 3.43D-05 1.87D-06 216.5 - d= 0,ls=0.0,diis 5 -156.2607377823 -2.45D-07 9.69D-06 3.76D-07 216.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2607378303 -4.81D-08 2.47D-06 9.25D-09 217.1 - d= 0,ls=0.0,diis 7 -156.2607378318 -1.50D-09 1.68D-06 1.55D-09 217.4 + d= 0,ls=0.0,diis 1 -156.2605208755 -2.77D+02 8.05D-04 9.37D-04 38.4 + d= 0,ls=0.0,diis 2 -156.2607320419 -2.11D-04 1.84D-04 2.64D-05 38.5 + d= 0,ls=0.0,diis 3 -156.2607314176 6.24D-07 1.07D-04 4.09D-05 38.5 + d= 0,ls=0.0,diis 4 -156.2607363823 -4.96D-06 3.45D-05 1.89D-06 38.5 + d= 0,ls=0.0,diis 5 -156.2607366304 -2.48D-07 9.76D-06 3.81D-07 38.6 - Total DFT energy = -156.260737831820 - One electron energy = -448.040281210956 - Coulomb energy = 195.253414746157 - Exchange-Corr. energy = -24.564144841262 - Nuclear repulsion energy = 121.090273474240 + Total DFT energy = -156.260736630391 + One electron energy = -448.040428919458 + Coulomb energy = 195.253393456649 + Exchange-Corr. energy = -24.564132477382 + Nuclear repulsion energy = 121.090431309800 - Numeric. integr. density = 32.000030488956 + Numeric. integr. density = 32.000030498637 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013659D+01 + MO Center= 1.0D-01, 1.6D-02, 6.5D-02, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.959966 2 C s 25 -0.225429 6 C s + 11 0.109778 2 C s 15 -0.102316 2 C s + 30 0.036471 6 C s 45 0.030688 10 C s + 26 -0.025528 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.013553D+01 + MO Center= 1.2D+00, -6.8D-01, 8.7D-02, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959858 6 C s 10 0.225634 2 C s + 26 0.107028 6 C s 30 -0.077464 6 C s + 11 0.025818 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011600D+01 + MO Center= -1.3D+00, -7.1D-01, 1.5D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986069 1 C s 2 0.112659 1 C s + 6 -0.095445 1 C s + Vector 4 Occ=2.000000D+00 E=-1.008068D+01 MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985491 10 C s + 40 0.985491 10 C s 41 0.107209 10 C s + 45 -0.082729 10 C s - Vector 5 Occ=2.000000D+00 E=-8.296022D-01 + Vector 5 Occ=2.000000D+00 E=-8.296088D-01 MO Center= 1.6D-01, -6.9D-02, -2.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.393060 2 C s 30 0.232256 6 C s - 6 0.189859 1 C s 10 -0.169749 2 C s - 11 0.167033 2 C s + 15 0.393067 2 C s 30 0.232254 6 C s + 6 0.189860 1 C s 10 -0.169750 2 C s + 11 0.167033 2 C s 45 0.147931 10 C s + 25 -0.109537 6 C s 26 0.109615 6 C s + 41 0.098470 10 C s 2 0.089758 1 C s - Vector 6 Occ=2.000000D+00 E=-6.997284D-01 + Vector 6 Occ=2.000000D+00 E=-6.997328D-01 MO Center= -6.2D-01, -5.6D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.557224 1 C s 30 -0.293396 6 C s - 1 -0.183037 1 C s 2 0.173335 1 C s - 12 -0.156688 2 C px + 6 0.557228 1 C s 30 -0.293390 6 C s + 1 -0.183038 1 C s 2 0.173336 1 C s + 12 -0.156689 2 C px 21 0.109894 4 H s + 19 0.106113 3 H s 23 0.105011 5 H s + 25 0.100387 6 C s 26 -0.096399 6 C s - Vector 7 Occ=2.000000D+00 E=-6.695931D-01 - MO Center= 3.7D-01, 4.3D-01, -9.2D-04, r^2= 2.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.695928D-01 + MO Center= 3.7D-01, 4.3D-01, -9.4D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.415984 10 C s 30 0.378650 6 C s - 13 -0.207238 2 C py 41 -0.172633 10 C s - 40 0.166999 10 C s + 45 -0.415975 10 C s 30 0.378650 6 C s + 13 -0.207244 2 C py 41 -0.172634 10 C s + 40 0.167000 10 C s 25 -0.126729 6 C s + 26 0.124830 6 C s 49 -0.106018 11 H s + 6 0.094729 1 C s 51 -0.089937 12 H s - Vector 8 Occ=2.000000D+00 E=-5.261423D-01 - MO Center= 4.3D-01, 3.4D-03, 8.7D-02, r^2= 3.5D+00 + Vector 8 Occ=2.000000D+00 E=-5.261427D-01 + MO Center= 4.3D-01, 3.3D-03, 8.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.463438 2 C s 30 -0.287549 6 C s - 45 -0.263405 10 C s 27 -0.185242 6 C px - 6 -0.176267 1 C s 43 -0.151628 10 C py + 15 0.463431 2 C s 30 -0.287566 6 C s + 45 -0.263394 10 C s 27 -0.185244 6 C px + 6 -0.176271 1 C s 43 -0.151608 10 C py + 3 0.138128 1 C px 36 -0.126351 8 H s + 34 -0.116049 7 H s 10 -0.113491 2 C s - Vector 9 Occ=2.000000D+00 E=-4.710080D-01 + Vector 9 Occ=2.000000D+00 E=-4.710119D-01 MO Center= 1.4D-01, -2.9D-01, 1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.176088 6 C pz 12 0.167714 2 C px - 42 0.162302 10 C px 34 -0.150978 7 H s - 28 0.150179 6 C py + 29 -0.176100 6 C pz 12 0.167706 2 C px + 42 0.162285 10 C px 34 -0.150969 7 H s + 28 0.150151 6 C py 16 0.138038 2 C px + 33 -0.136544 6 C pz 4 -0.135847 1 C py + 3 -0.132450 1 C px 6 0.124497 1 C s - Vector 10 Occ=2.000000D+00 E=-4.492768D-01 + Vector 10 Occ=2.000000D+00 E=-4.492762D-01 MO Center= 6.7D-02, 2.2D-01, 5.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.223494 10 C py 13 0.212224 2 C py - 27 0.199959 6 C px 45 -0.196490 10 C s - 4 0.167823 1 C py 17 0.166385 2 C py + 43 -0.223495 10 C py 13 0.212219 2 C py + 27 0.199946 6 C px 45 -0.196514 10 C s + 4 0.167818 1 C py 17 0.166389 2 C py + 36 0.139917 8 H s 3 -0.137149 1 C px + 21 0.132755 4 H s 31 0.127469 6 C px - Vector 11 Occ=2.000000D+00 E=-4.287036D-01 + Vector 11 Occ=2.000000D+00 E=-4.287083D-01 MO Center= -5.2D-01, -2.2D-01, 2.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.269648 1 C pz 9 0.205525 1 C pz - 23 0.161241 5 H s 42 0.159260 10 C px + 5 0.269636 1 C pz 9 0.205517 1 C pz + 23 0.161244 5 H s 42 0.159271 10 C px + 24 0.136824 5 H s 19 -0.130607 3 H s + 12 0.125027 2 C px 14 0.124876 2 C pz + 49 -0.123563 11 H s 20 -0.120033 3 H s - Vector 12 Occ=2.000000D+00 E=-3.879914D-01 + Vector 12 Occ=2.000000D+00 E=-3.879969D-01 MO Center= -3.3D-01, -2.1D-01, -7.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.201042 1 C pz 43 0.190347 10 C py - 29 -0.181332 6 C pz 19 -0.171410 3 H s - 13 -0.165004 2 C py 9 0.163214 1 C pz - 33 -0.163838 6 C pz 20 -0.159171 3 H s - 4 0.157311 1 C py + 5 0.201061 1 C pz 43 0.190338 10 C py + 29 -0.181330 6 C pz 19 -0.171423 3 H s + 13 -0.164986 2 C py 9 0.163227 1 C pz + 33 -0.163840 6 C pz 20 -0.159181 3 H s + 4 0.157325 1 C py 50 0.131415 11 H s - Vector 13 Occ=2.000000D+00 E=-3.726260D-01 + Vector 13 Occ=2.000000D+00 E=-3.726255D-01 MO Center= -3.4D-01, -1.8D-01, 1.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.228686 1 C py 21 0.186364 4 H s - 8 0.184839 1 C py 42 0.184596 10 C px - 27 -0.176881 6 C px 22 0.173047 4 H s - 3 -0.165180 1 C px 23 -0.159906 5 H s - 24 -0.151899 5 H s + 4 0.228676 1 C py 21 0.186347 4 H s + 8 0.184834 1 C py 42 0.184616 10 C px + 27 -0.176876 6 C px 22 0.173027 4 H s + 3 -0.165166 1 C px 23 -0.159910 5 H s + 24 -0.151905 5 H s 36 -0.135883 8 H s - Vector 14 Occ=2.000000D+00 E=-3.510887D-01 + Vector 14 Occ=2.000000D+00 E=-3.510916D-01 MO Center= 1.6D-01, 9.1D-02, 2.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.238432 1 C px 12 -0.207352 2 C px - 7 0.184348 1 C px 42 0.177302 10 C px - 52 0.177535 12 H s 37 0.171644 8 H s - 27 0.168815 6 C px 51 0.155119 12 H s + 3 0.238429 1 C px 12 -0.207332 2 C px + 7 0.184344 1 C px 42 0.177287 10 C px + 52 0.177521 12 H s 37 0.171658 8 H s + 27 0.168813 6 C px 51 0.155108 12 H s + 13 -0.149912 2 C py 46 0.145874 10 C px - Vector 15 Occ=2.000000D+00 E=-3.305031D-01 + Vector 15 Occ=2.000000D+00 E=-3.305024D-01 MO Center= 3.4D-01, -1.7D-01, -6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.257631 6 C py 32 0.200207 6 C py - 39 -0.199628 9 H s 14 0.176905 2 C pz - 12 0.174177 2 C px 18 0.153639 2 C pz + 28 0.257638 6 C py 32 0.200221 6 C py + 39 -0.199625 9 H s 14 0.176898 2 C pz + 12 0.174197 2 C px 18 0.153632 2 C pz + 35 -0.147259 7 H s 5 -0.136940 1 C pz + 16 0.128855 2 C px 50 0.124817 11 H s - Vector 16 Occ=2.000000D+00 E=-1.976360D-01 + Vector 16 Occ=2.000000D+00 E=-1.976375D-01 MO Center= 3.5D-01, 4.5D-01, -2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.397187 10 C pz 44 0.342026 10 C pz - 18 0.271942 2 C pz 33 -0.238211 6 C pz - 39 0.235384 9 H s 14 0.216459 2 C pz - 29 -0.185212 6 C pz + 48 0.397181 10 C pz 44 0.342024 10 C pz + 18 0.271957 2 C pz 33 -0.238206 6 C pz + 39 0.235380 9 H s 14 0.216469 2 C pz + 29 -0.185206 6 C pz 32 -0.148594 6 C py + 28 -0.141123 6 C py 15 -0.111928 2 C s - Vector 17 Occ=0.000000D+00 E= 2.122370D-02 + Vector 17 Occ=0.000000D+00 E= 2.121692D-02 MO Center= 8.4D-01, -7.1D-01, -7.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.079596 9 H s 30 -0.706530 6 C s - 33 0.480217 6 C pz 35 0.306217 7 H s - 32 0.285956 6 C py 20 0.264801 3 H s - 29 0.242089 6 C pz 6 -0.240640 1 C s - 38 0.223188 9 H s 15 -0.181239 2 C s + 39 1.079559 9 H s 30 -0.706702 6 C s + 33 0.480268 6 C pz 35 0.306318 7 H s + 32 0.285999 6 C py 20 0.264669 3 H s + 29 0.242116 6 C pz 6 -0.240596 1 C s + 38 0.223191 9 H s 15 -0.181203 2 C s - Vector 18 Occ=0.000000D+00 E= 3.802595D-02 + Vector 18 Occ=0.000000D+00 E= 3.802554D-02 MO Center= 5.2D-02, 4.0D-01, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.680680 2 C pz 48 -0.584836 10 C pz - 20 0.379972 3 H s 14 0.374094 2 C pz - 30 0.343449 6 C s 44 -0.297998 10 C pz - 45 0.264238 10 C s 35 -0.254168 7 H s - 24 -0.170807 5 H s 39 0.158672 9 H s + 18 0.680751 2 C pz 48 -0.584868 10 C pz + 20 0.380085 3 H s 14 0.374127 2 C pz + 30 0.343188 6 C s 44 -0.298002 10 C pz + 45 0.264152 10 C s 35 -0.254043 7 H s + 24 -0.170770 5 H s 39 0.159123 9 H s - Vector 19 Occ=0.000000D+00 E= 1.333426D-01 + Vector 19 Occ=0.000000D+00 E= 1.333433D-01 MO Center= -5.3D-02, -2.1D-02, 1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.405622 1 C s 37 -0.903700 8 H s - 22 -0.890887 4 H s 24 -0.678239 5 H s - 52 -0.677025 12 H s 30 0.663310 6 C s - 45 0.585230 10 C s 31 0.532139 6 C px - 47 0.493010 10 C py 20 -0.490367 3 H s + 6 1.405686 1 C s 37 -0.903752 8 H s + 22 -0.890884 4 H s 24 -0.678298 5 H s + 52 -0.676983 12 H s 30 0.663297 6 C s + 45 0.585146 10 C s 31 0.532167 6 C px + 47 0.492965 10 C py 20 -0.490394 3 H s - Vector 20 Occ=0.000000D+00 E= 1.625125D-01 - MO Center= 5.2D-01, -8.6D-01, 4.7D-01, r^2= 4.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.625085D-01 + MO Center= 5.1D-01, -8.6D-01, 4.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.197279 7 H s 24 0.902385 5 H s - 37 -0.804734 8 H s 33 -0.714314 6 C pz - 8 0.697326 1 C py 32 0.699333 6 C py - 39 -0.387992 9 H s 22 -0.354094 4 H s - 52 -0.334948 12 H s 31 0.264294 6 C px + 35 1.197158 7 H s 24 0.902677 5 H s + 37 -0.804694 8 H s 33 -0.714297 6 C pz + 8 0.697447 1 C py 32 0.699328 6 C py + 39 -0.388030 9 H s 22 -0.354295 4 H s + 52 -0.334695 12 H s 31 0.264193 6 C px - Vector 21 Occ=0.000000D+00 E= 1.711135D-01 + Vector 21 Occ=0.000000D+00 E= 1.711150D-01 MO Center= -7.3D-01, 3.2D-01, 2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.040019 4 H s 50 0.905797 11 H s - 24 -0.824817 5 H s 7 0.810514 1 C px - 52 -0.776221 12 H s 46 0.725302 10 C px - 8 -0.485602 1 C py 31 0.335433 6 C px - 37 -0.281850 8 H s 16 0.279722 2 C px + 22 1.039961 4 H s 50 0.905832 11 H s + 24 -0.824609 5 H s 7 0.810608 1 C px + 52 -0.776220 12 H s 46 0.725292 10 C px + 8 -0.485425 1 C py 31 0.335472 6 C px + 37 -0.282034 8 H s 16 0.279814 2 C px - Vector 22 Occ=0.000000D+00 E= 1.815170D-01 + Vector 22 Occ=0.000000D+00 E= 1.815134D-01 MO Center= -7.1D-02, -8.4D-01, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.711435 1 C s 30 -1.159015 6 C s - 20 -1.057051 3 H s 35 0.999302 7 H s - 24 -0.725022 5 H s 37 0.706161 8 H s - 22 -0.513263 4 H s 33 -0.506677 6 C pz - 45 -0.349436 10 C s 52 0.346378 12 H s + 6 1.711335 1 C s 30 -1.159023 6 C s + 20 -1.057072 3 H s 35 0.999393 7 H s + 24 -0.724852 5 H s 37 0.706192 8 H s + 22 -0.513259 4 H s 33 -0.506761 6 C pz + 45 -0.349322 10 C s 52 0.346406 12 H s - Vector 23 Occ=0.000000D+00 E= 2.033111D-01 + Vector 23 Occ=0.000000D+00 E= 2.033146D-01 MO Center= 4.5D-01, 5.0D-01, -5.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.457833 10 C s 30 1.406674 6 C s - 52 0.963825 12 H s 50 0.936032 11 H s - 37 -0.862727 8 H s 20 -0.746381 3 H s - 15 -0.640486 2 C s 35 -0.624279 7 H s - 9 -0.514536 1 C pz 6 0.511127 1 C s + 45 -1.456997 10 C s 30 1.406646 6 C s + 52 0.963422 12 H s 50 0.935566 11 H s + 37 -0.862574 8 H s 20 -0.747342 3 H s + 15 -0.640975 2 C s 35 -0.624329 7 H s + 9 -0.515383 1 C pz 6 0.511030 1 C s - Vector 24 Occ=0.000000D+00 E= 2.100390D-01 + Vector 24 Occ=0.000000D+00 E= 2.100408D-01 MO Center= -9.7D-01, -2.5D-01, -1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.275047 3 H s 45 -1.203878 10 C s - 9 1.157587 1 C pz 24 -0.839624 5 H s - 22 -0.807222 4 H s 52 0.654042 12 H s - 50 0.627754 11 H s 15 0.451723 2 C s - 18 -0.401904 2 C pz 5 0.305695 1 C pz + 20 1.274465 3 H s 45 -1.205016 10 C s + 9 1.157199 1 C pz 24 -0.839516 5 H s + 22 -0.807101 4 H s 52 0.654874 12 H s + 50 0.628392 11 H s 15 0.451214 2 C s + 18 -0.401799 2 C pz 5 0.305598 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.439046D-01 - MO Center= -5.6D-02, 3.1D-01, 2.0D-01, r^2= 6.0D+00 + Vector 25 Occ=0.000000D+00 E= 2.439061D-01 + MO Center= -5.7D-02, 3.1D-01, 2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.011844 11 H s 22 -0.945072 4 H s - 37 0.883367 8 H s 8 0.865113 1 C py - 35 -0.786113 7 H s 32 -0.779302 6 C py - 52 -0.780334 12 H s 46 0.741750 10 C px - 24 0.716956 5 H s 6 0.566288 1 C s + 50 1.011887 11 H s 22 -0.945132 4 H s + 37 0.883321 8 H s 8 0.865207 1 C py + 35 -0.786045 7 H s 32 -0.779246 6 C py + 52 -0.780299 12 H s 46 0.741716 10 C px + 24 0.716795 5 H s 6 0.566616 1 C s - Vector 26 Occ=0.000000D+00 E= 2.607165D-01 + Vector 26 Occ=0.000000D+00 E= 2.607146D-01 MO Center= -3.4D-01, -2.8D-01, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.908855 2 C s 6 -1.193187 1 C s - 7 -1.113422 1 C px 31 0.979458 6 C px - 30 -0.893679 6 C s 45 -0.778959 10 C s - 17 -0.664751 2 C py 50 0.625016 11 H s - 8 -0.545267 1 C py 46 0.426719 10 C px + 15 2.908760 2 C s 6 -1.193031 1 C s + 7 -1.113390 1 C px 31 0.979451 6 C px + 30 -0.893764 6 C s 45 -0.779066 10 C s + 17 -0.664749 2 C py 50 0.625264 11 H s + 8 -0.545146 1 C py 46 0.426813 10 C px - Vector 27 Occ=0.000000D+00 E= 3.555491D-01 + Vector 27 Occ=0.000000D+00 E= 3.555489D-01 MO Center= 4.1D-01, 6.8D-02, 1.9D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.513022 2 C px 30 -1.668636 6 C s - 46 -1.388018 10 C px 31 1.208463 6 C px - 15 1.190727 2 C s 32 -1.164908 6 C py - 52 1.066696 12 H s 6 1.059401 1 C s - 50 -0.988128 11 H s 7 0.887955 1 C px + 16 2.512982 2 C px 30 -1.668569 6 C s + 46 -1.388110 10 C px 31 1.208425 6 C px + 15 1.190553 2 C s 32 -1.164849 6 C py + 52 1.066796 12 H s 6 1.059405 1 C s + 50 -0.988241 11 H s 7 0.887957 1 C px - Vector 28 Occ=0.000000D+00 E= 4.262787D-01 + Vector 28 Occ=0.000000D+00 E= 4.262838D-01 MO Center= 1.5D-01, 1.0D+00, -1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.041410 2 C py 45 -2.795969 10 C s - 47 2.659575 10 C py 15 2.001897 2 C s - 31 -1.127761 6 C px 7 0.749185 1 C px - 37 0.743811 8 H s 30 0.633360 6 C s - 18 -0.605877 2 C pz 22 0.538996 4 H s + 17 3.041418 2 C py 45 -2.795990 10 C s + 47 2.659627 10 C py 15 2.001997 2 C s + 31 -1.127691 6 C px 7 0.749211 1 C px + 37 0.743780 8 H s 30 0.633291 6 C s + 18 -0.605803 2 C pz 22 0.539003 4 H s - Vector 29 Occ=0.000000D+00 E= 6.463659D-01 + Vector 29 Occ=0.000000D+00 E= 6.463656D-01 MO Center= -1.3D-01, -5.9D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.609075 6 C px 8 0.548156 1 C py - 27 -0.496667 6 C px 7 -0.441528 1 C px - 3 0.404147 1 C px 21 -0.379965 4 H s - 4 -0.336680 1 C py 43 0.325691 10 C py - 23 0.301312 5 H s 36 -0.295418 8 H s + 31 0.609071 6 C px 8 0.548178 1 C py + 27 -0.496672 6 C px 7 -0.441532 1 C px + 3 0.404168 1 C px 21 -0.379959 4 H s + 4 -0.336679 1 C py 43 0.325670 10 C py + 23 0.301302 5 H s 36 -0.295418 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.764391D-01 + MO Center= -5.4D-01, -2.4D-01, -5.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.729613 1 C px 32 -0.578088 6 C py + 46 -0.567989 10 C px 3 -0.512091 1 C px + 8 0.510146 1 C py 9 -0.498196 1 C pz + 17 0.497423 2 C py 4 -0.390197 1 C py + 28 0.391796 6 C py 6 0.362366 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.200104D-01 + MO Center= -2.3D-01, -1.9D-01, 1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.746863 1 C px 17 0.609067 2 C py + 9 0.544473 1 C pz 15 -0.516110 2 C s + 31 -0.438599 6 C px 3 -0.422958 1 C px + 8 0.423058 1 C py 28 -0.391167 6 C py + 44 -0.392445 10 C pz 14 -0.383220 2 C pz + + Vector 32 Occ=0.000000D+00 E= 7.386279D-01 + MO Center= 3.3D-01, -3.2D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.727999 6 C px 9 0.662457 1 C pz + 32 -0.501252 6 C py 17 -0.484803 2 C py + 28 0.465044 6 C py 27 -0.422589 6 C px + 5 -0.385662 1 C pz 14 -0.382043 2 C pz + 15 0.327375 2 C s 45 0.319149 10 C s + + Vector 33 Occ=0.000000D+00 E= 7.828474D-01 + MO Center= 5.7D-01, -7.6D-03, -4.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.970424 9 H s 18 0.803089 2 C pz + 17 0.738195 2 C py 38 -0.674256 9 H s + 48 -0.572046 10 C pz 8 -0.563082 1 C py + 46 0.522953 10 C px 14 -0.502664 2 C pz + 9 -0.425922 1 C pz 30 0.350613 6 C s + + Vector 34 Occ=0.000000D+00 E= 7.948257D-01 + MO Center= 4.8D-02, 5.9D-01, 2.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.840348 10 C pz 44 0.826626 10 C pz + 33 -0.615919 6 C pz 9 0.592631 1 C pz + 29 0.344825 6 C pz 8 0.331760 1 C py + 19 0.331847 3 H s 5 -0.289342 1 C pz + 39 -0.264407 9 H s 32 0.238577 6 C py + + Vector 35 Occ=0.000000D+00 E= 8.000719D-01 + MO Center= 8.0D-01, -2.4D-01, 7.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.258084 2 C py 33 -1.083392 6 C pz + 45 -0.858036 10 C s 29 0.738602 6 C pz + 31 -0.599719 6 C px 8 -0.500213 1 C py + 43 0.460193 10 C py 7 0.412362 1 C px + 39 -0.369390 9 H s 30 0.357944 6 C s + + Vector 36 Occ=0.000000D+00 E= 8.562226D-01 + MO Center= -8.9D-02, 2.0D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.290457 2 C px 31 0.809895 6 C px + 12 -0.660977 2 C px 7 0.625371 1 C px + 17 -0.512382 2 C py 49 0.495099 11 H s + 30 -0.453393 6 C s 8 0.427986 1 C py + 47 -0.352939 10 C py 18 -0.340065 2 C pz + + Vector 37 Occ=0.000000D+00 E= 8.685129D-01 + MO Center= 6.3D-02, 7.4D-01, -2.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.802892 2 C px 47 0.722952 10 C py + 51 -0.595813 12 H s 7 0.539413 1 C px + 13 -0.514597 2 C py 8 0.478564 1 C py + 43 -0.474981 10 C py 17 0.407405 2 C py + 12 -0.402300 2 C px 49 -0.395895 11 H s + + Vector 38 Occ=0.000000D+00 E= 9.081386D-01 + MO Center= -1.7D-01, -4.5D-01, -2.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.167575 2 C py 9 1.138146 1 C pz + 18 -1.053619 2 C pz 45 -0.860827 10 C s + 8 -0.836452 1 C py 16 -0.836111 2 C px + 33 0.802914 6 C pz 24 -0.701870 5 H s + 30 0.700214 6 C s 35 -0.658341 7 H s + + Vector 39 Occ=0.000000D+00 E= 9.734722D-01 + MO Center= 6.5D-01, -1.2D-01, -1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.002614 2 C py 32 -1.000334 6 C py + 37 0.928381 8 H s 16 0.872524 2 C px + 45 -0.842397 10 C s 6 0.791945 1 C s + 46 -0.782759 10 C px 52 0.637917 12 H s + 18 -0.617174 2 C pz 33 0.611910 6 C pz + + Vector 40 Occ=0.000000D+00 E= 9.941375D-01 + MO Center= -4.0D-01, -4.9D-01, -5.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.399766 1 C py 16 0.953460 2 C px + 22 -0.915874 4 H s 32 -0.805611 6 C py + 30 -0.786873 6 C s 20 0.780063 3 H s + 4 -0.634229 1 C py 7 -0.606176 1 C px + 17 -0.566946 2 C py 37 0.550640 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.025906D+00 + MO Center= 2.4D-01, -4.8D-01, 2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.011769 7 H s 32 0.764680 6 C py + 16 -0.690536 2 C px 46 0.689648 10 C px + 18 -0.655166 2 C pz 34 -0.653729 7 H s + 20 0.612201 3 H s 17 -0.560101 2 C py + 6 -0.543202 1 C s 9 0.519857 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.061810D+00 + MO Center= -5.7D-01, -2.4D-01, 9.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.280448 10 C px 24 1.110359 5 H s + 50 0.917058 11 H s 52 -0.853891 12 H s + 20 -0.775373 3 H s 42 -0.611326 10 C px + 23 -0.604189 5 H s 35 -0.597037 7 H s + 9 -0.582586 1 C pz 19 0.554434 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.079877D+00 + MO Center= -1.4D-01, 3.8D-01, -2.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.104052 12 H s 46 1.096423 10 C px + 50 0.876693 11 H s 20 0.841313 3 H s + 42 -0.622524 10 C px 19 -0.560903 3 H s + 37 0.552941 8 H s 51 0.510237 12 H s + 39 -0.473061 9 H s 23 0.435816 5 H s + + Vector 44 Occ=0.000000D+00 E= 1.092084D+00 + MO Center= -1.0D+00, -3.7D-01, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.917905 4 H s 46 -0.842814 10 C px + 22 -0.765187 4 H s 23 -0.585156 5 H s + 32 0.550377 6 C py 24 0.453637 5 H s + 31 0.401129 6 C px 16 -0.395451 2 C px + 8 -0.392082 1 C py 30 0.381417 6 C s + + Vector 45 Occ=0.000000D+00 E= 1.133067D+00 + MO Center= 2.1D-02, -7.8D-01, 3.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.341596 6 C px 17 -1.086414 2 C py + 16 0.868662 2 C px 37 -0.859081 8 H s + 22 0.803380 4 H s 35 -0.766272 7 H s + 7 0.700466 1 C px 34 0.664337 7 H s + 45 0.591466 10 C s 24 0.517606 5 H s + + Vector 46 Occ=0.000000D+00 E= 1.140013D+00 + MO Center= 2.8D-01, 4.9D-01, -5.7D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.294332 10 C py 50 -0.966270 11 H s + 17 0.794631 2 C py 52 -0.739824 12 H s + 22 0.728841 4 H s 32 0.725200 6 C py + 36 -0.677510 8 H s 37 0.672000 8 H s + 43 -0.625924 10 C py 7 0.569503 1 C px + + Vector 47 Occ=0.000000D+00 E= 1.194990D+00 + MO Center= 5.0D-01, -1.1D-01, 2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.216807 2 C py 45 -1.901529 10 C s + 47 1.181690 10 C py 6 0.933656 1 C s + 15 0.909199 2 C s 32 -0.825093 6 C py + 30 0.789294 6 C s 16 0.784204 2 C px + 13 -0.729217 2 C py 7 0.653246 1 C px + + Vector 48 Occ=0.000000D+00 E= 1.467988D+00 + MO Center= -1.3D-01, 4.0D-01, -1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.740568 2 C px 30 -1.792220 6 C s + 45 -1.733406 10 C s 46 -1.709885 10 C px + 41 0.826006 10 C s 52 0.806291 12 H s + 17 0.757527 2 C py 11 0.720666 2 C s + 2 0.637031 1 C s 7 0.627268 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.506303D+00 + MO Center= 9.7D-03, 8.6D-01, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.822118 2 C px 45 2.429512 10 C s + 46 -1.927216 10 C px 6 1.628113 1 C s + 30 -1.516283 6 C s 41 -1.166488 10 C s + 17 -1.153625 2 C py 50 -1.018691 11 H s + 31 0.545093 6 C px 12 -0.530823 2 C px + + Vector 50 Occ=0.000000D+00 E= 1.720124D+00 + MO Center= 8.2D-01, -3.2D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.688233 6 C s 15 -2.028364 2 C s + 26 -1.708368 6 C s 6 1.674969 1 C s + 45 -0.972300 10 C s 17 0.945463 2 C py + 32 0.761975 6 C py 37 -0.678626 8 H s + 2 -0.649497 1 C s 41 0.574704 10 C s + + Vector 51 Occ=0.000000D+00 E= 1.845085D+00 + MO Center= -1.1D-01, 1.5D-01, -1.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -3.450515 10 C s 15 3.424637 2 C s + 6 2.786710 1 C s 30 -2.211015 6 C s + 16 2.046720 2 C px 17 1.325930 2 C py + 11 -1.213373 2 C s 2 -1.163875 1 C s + 47 1.155934 10 C py 41 1.032233 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.065724D+00 + MO Center= -4.2D-01, -3.9D-01, -5.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.131583 1 C s 15 -3.751685 2 C s + 45 1.608228 10 C s 2 -1.478961 1 C s + 11 1.369761 2 C s 16 1.291941 2 C px + 30 -0.949408 6 C s 7 0.788194 1 C px + 26 0.727879 6 C s 47 -0.664214 10 C py center of mass -------------- - x = 0.05343031 y = -0.04434000 z = 0.02941579 + x = 0.05342907 y = -0.04434015 z = 0.02940095 moments of inertia (a.u.) ------------------ - 190.488385955835 -11.201360784631 6.474059397880 - -11.201360784631 214.193518293124 25.917036521489 - 6.474059397880 25.917036521489 368.995351652306 + 190.488932580720 -11.201542651610 6.474265506336 + -11.201542651610 214.191898664773 25.915665645001 + 6.474265506336 25.915665645001 368.995450023137 Multipole analysis of the density --------------------------------- @@ -33069,19 +52462,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.065510 -0.691060 -0.691060 1.316610 - 1 0 1 0 -0.280677 0.999084 0.999084 -2.278845 - 1 0 0 1 0.076463 -0.328420 -0.328420 0.733304 + 1 1 0 0 -0.065539 -0.691059 -0.691059 1.316578 + 1 0 1 0 -0.280507 0.999171 0.999171 -2.278849 + 1 0 0 1 0.076554 -0.328185 -0.328185 0.732925 - 2 2 0 0 -19.071420 -73.476955 -73.476955 127.882489 - 2 1 1 0 0.513953 -3.840924 -3.840924 8.195801 - 2 1 0 1 0.282787 2.276879 2.276879 -4.270972 - 2 0 2 0 -20.540814 -65.511108 -65.511108 110.481403 - 2 0 1 1 -0.520330 7.721093 7.721093 -15.962516 - 2 0 0 2 -20.567046 -18.290576 -18.290576 16.014106 + 2 2 0 0 -19.071307 -73.476553 -73.476553 127.881799 + 2 1 1 0 0.513922 -3.841027 -3.841027 8.195976 + 2 1 0 1 0.282964 2.276967 2.276967 -4.270970 + 2 0 2 0 -20.540483 -65.511108 -65.511108 110.481732 + 2 0 1 1 -0.520593 7.720648 7.720648 -15.961888 + 2 0 0 2 -20.567095 -18.290457 -18.290457 16.013819 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -33102,28 +52556,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.379449 -1.342949 0.281763 0.000916 -0.004116 -0.005775 - 2 C 0.078326 0.108509 0.120043 0.027906 -0.039491 -0.026409 - 3 H -2.821090 -2.270998 -1.503608 -0.000929 0.002290 0.004889 - 4 H -3.913053 -0.063092 0.723264 0.006703 -0.004219 -0.001266 - 5 H -2.306675 -2.804882 1.725046 -0.001101 0.003347 -0.004782 - 6 C 2.377059 -1.370610 0.166724 -0.003015 0.001743 0.058814 - 7 H 2.457899 -2.829550 1.665927 0.004535 0.010729 0.027823 - 8 H 4.121899 -0.272992 0.167164 0.003147 -0.002324 0.000297 - 9 H 1.430802 -1.091025 -2.312038 -0.054311 0.056925 -0.044306 - 10 C 0.204345 2.573279 -0.415653 0.003129 -0.012983 -0.022029 - 11 H -1.374915 3.776391 -0.071532 0.013368 -0.008540 0.012403 - 12 H 2.040055 3.467932 -0.578180 -0.000348 -0.003361 0.000341 + 1 C -2.379447 -1.342950 0.281745 0.000916 -0.004117 -0.005779 + 2 C 0.078316 0.108513 0.119991 0.027902 -0.039489 -0.026417 + 3 H -2.821090 -2.271010 -1.503613 -0.000927 0.002293 0.004892 + 4 H -3.913041 -0.063093 0.723260 0.006703 -0.004219 -0.001265 + 5 H -2.306660 -2.804877 1.725054 -0.001102 0.003345 -0.004778 + 6 C 2.377048 -1.370630 0.166690 -0.003023 0.001743 0.058793 + 7 H 2.457894 -2.829520 1.665980 0.004536 0.010725 0.027830 + 8 H 4.121892 -0.272989 0.167157 0.003151 -0.002322 0.000300 + 9 H 1.430783 -1.091009 -2.312007 -0.054307 0.056925 -0.044295 + 10 C 0.204358 2.573294 -0.415624 0.003131 -0.012976 -0.022024 + 11 H -1.374903 3.776367 -0.071542 0.013372 -0.008545 0.012403 + 12 H 2.040052 3.467916 -0.578172 -0.000354 -0.003364 0.000340 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.26073783182045 + neb: final energy -156.26073663039099 neb: running bead 5 NWChem DFT Module @@ -33133,6 +52587,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -33149,9 +52613,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -33180,7 +52644,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -33192,318 +52656,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 218.1 - Time prior to 1st pass: 218.1 + Time after variat. SCF: 38.8 + Time prior to 1st pass: 38.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.960D+05 #integrals = 8.878D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1966584143 -2.77D+02 4.62D-04 3.60D-04 218.6 - d= 0,ls=0.0,diis 2 -156.1967246647 -6.63D-05 1.39D-04 1.16D-05 219.0 - d= 0,ls=0.0,diis 3 -156.1967257857 -1.12D-06 5.75D-05 9.81D-06 219.3 - d= 0,ls=0.0,diis 4 -156.1967271937 -1.41D-06 1.66D-05 2.61D-07 219.6 - d= 0,ls=0.0,diis 5 -156.1967272381 -4.43D-08 7.51D-06 3.56D-08 219.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1967272434 -5.28D-09 4.83D-06 2.26D-08 220.2 - d= 0,ls=0.0,diis 7 -156.1967272455 -2.17D-09 7.25D-06 1.12D-08 220.5 + d= 0,ls=0.0,diis 1 -156.1966603868 -2.77D+02 4.55D-04 3.63D-04 38.9 + d= 0,ls=0.0,diis 2 -156.1967265789 -6.62D-05 1.54D-04 1.28D-05 38.9 + d= 0,ls=0.0,diis 3 -156.1967262398 3.39D-07 1.06D-04 2.16D-05 39.0 + d= 0,ls=0.0,diis 4 -156.1967282999 -2.06D-06 5.98D-05 5.99D-06 39.0 + d= 0,ls=0.0,diis 5 -156.1967293172 -1.02D-06 1.07D-05 3.79D-07 39.0 + d= 0,ls=0.0,diis 6 -156.1967293652 -4.80D-08 5.54D-06 5.17D-08 39.1 - Total DFT energy = -156.196727245545 - One electron energy = -447.494925865616 - Coulomb energy = 194.962845099313 - Exchange-Corr. energy = -24.543381393124 - Nuclear repulsion energy = 120.878734913882 + Total DFT energy = -156.196729365157 + One electron energy = -447.495534807068 + Coulomb energy = 194.963185188029 + Exchange-Corr. energy = -24.543389348263 + Nuclear repulsion energy = 120.879009602145 - Numeric. integr. density = 31.999989150438 + Numeric. integr. density = 31.999989143471 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007939D+01 + Vector 1 Occ=2.000000D+00 E=-1.016073D+01 + MO Center= 7.3D-02, 6.3D-03, 3.3D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986583 2 C s 11 0.114843 2 C s + 15 -0.109107 2 C s 45 0.031347 10 C s + 30 0.026284 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012225D+01 + MO Center= -1.2D+00, -7.3D-01, 1.5D-01, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985101 1 C s 2 0.112651 1 C s + 6 -0.095624 1 C s 25 -0.048784 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011794D+01 + MO Center= 1.3D+00, -7.3D-01, 2.0D-01, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.984523 6 C s 26 0.107838 6 C s + 30 -0.078515 6 C s 1 0.048297 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.007937D+01 MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985576 10 C s + 40 0.985576 10 C s 41 0.107432 10 C s + 45 -0.081449 10 C s - Vector 5 Occ=2.000000D+00 E=-8.376852D-01 + Vector 5 Occ=2.000000D+00 E=-8.376875D-01 MO Center= 1.3D-01, -7.4D-02, -4.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.451327 2 C s 6 0.195351 1 C s - 10 -0.176176 2 C s 30 0.170601 6 C s - 11 0.168328 2 C s + 15 0.451320 2 C s 6 0.195341 1 C s + 10 -0.176174 2 C s 30 0.170637 6 C s + 11 0.168324 2 C s 45 0.132397 10 C s + 26 0.103204 6 C s 25 -0.099095 6 C s + 41 0.095225 10 C s 2 0.091097 1 C s - Vector 6 Occ=2.000000D+00 E=-7.038134D-01 + Vector 6 Occ=2.000000D+00 E=-7.038147D-01 MO Center= -6.9D-01, -5.2D-01, 1.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.560158 1 C s 30 -0.217969 6 C s - 1 -0.185158 1 C s 2 0.175989 1 C s - 12 -0.157165 2 C px + 6 0.560153 1 C s 30 -0.218039 6 C s + 1 -0.185158 1 C s 2 0.175990 1 C s + 12 -0.157174 2 C px 45 -0.126532 10 C s + 19 0.109989 3 H s 21 0.110125 4 H s + 23 0.107896 5 H s 15 -0.084142 2 C s - Vector 7 Occ=2.000000D+00 E=-6.636785D-01 + Vector 7 Occ=2.000000D+00 E=-6.636822D-01 MO Center= 4.8D-01, 3.1D-01, 3.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.397443 10 C s 30 0.394260 6 C s - 13 -0.203717 2 C py 41 -0.160741 10 C s - 40 0.157434 10 C s + 45 -0.397440 10 C s 30 0.394253 6 C s + 13 -0.203723 2 C py 41 -0.160749 10 C s + 40 0.157443 10 C s 26 0.141479 6 C s + 25 -0.140679 6 C s 49 -0.102635 11 H s + 34 0.100400 7 H s 12 0.086809 2 C px - Vector 8 Occ=2.000000D+00 E=-5.311670D-01 + Vector 8 Occ=2.000000D+00 E=-5.311746D-01 MO Center= 4.3D-01, 2.9D-02, 8.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.478078 2 C s 30 -0.315080 6 C s - 45 -0.295928 10 C s 6 -0.170349 1 C s - 27 -0.158124 6 C px + 15 0.478053 2 C s 30 -0.315072 6 C s + 45 -0.295928 10 C s 6 -0.170342 1 C s + 27 -0.158154 6 C px 43 -0.140845 10 C py + 3 0.132109 1 C px 36 -0.119839 8 H s + 34 -0.117973 7 H s 10 -0.106169 2 C s - Vector 9 Occ=2.000000D+00 E=-4.750461D-01 + Vector 9 Occ=2.000000D+00 E=-4.750493D-01 MO Center= -3.1D-02, -2.6D-01, -1.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.175628 2 C px 3 0.161198 1 C px - 16 -0.161914 2 C px 42 -0.153864 10 C px + 12 -0.175625 2 C px 3 0.161212 1 C px + 16 -0.161908 2 C px 42 -0.153848 10 C px + 6 -0.139629 1 C s 28 -0.138922 6 C py + 29 0.139270 6 C pz 14 0.136548 2 C pz + 4 0.132613 1 C py 19 -0.131912 3 H s - Vector 10 Occ=2.000000D+00 E=-4.490924D-01 + Vector 10 Occ=2.000000D+00 E=-4.490932D-01 MO Center= -1.1D-02, 6.6D-02, 8.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.204926 1 C py 27 0.198464 6 C px - 13 0.191592 2 C py 43 -0.190405 10 C py - 45 -0.190743 10 C s 17 0.157645 2 C py + 4 0.204936 1 C py 27 0.198473 6 C px + 13 0.191570 2 C py 43 -0.190405 10 C py + 45 -0.190766 10 C s 17 0.157626 2 C py + 8 0.146363 1 C py 21 0.131132 4 H s + 36 0.131208 8 H s 51 -0.130292 12 H s - Vector 11 Occ=2.000000D+00 E=-4.332632D-01 + Vector 11 Occ=2.000000D+00 E=-4.332640D-01 MO Center= -6.0D-01, -4.1D-01, 4.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.290991 1 C pz 9 0.223821 1 C pz - 19 -0.159902 3 H s + 5 0.290995 1 C pz 9 0.223820 1 C pz + 19 -0.159909 3 H s 20 -0.144104 3 H s + 28 0.137511 6 C py 23 0.132479 5 H s + 14 0.127375 2 C pz 12 0.119569 2 C px + 24 0.105987 5 H s 42 0.105859 10 C px - Vector 12 Occ=2.000000D+00 E=-3.788345D-01 + Vector 12 Occ=2.000000D+00 E=-3.788356D-01 MO Center= -5.9D-01, -1.2D-01, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.246372 1 C py 13 -0.234950 2 C py - 43 0.232298 10 C py 8 0.200991 1 C py - 21 0.192359 4 H s 22 0.188313 4 H s - 17 -0.162482 2 C py + 4 0.246348 1 C py 13 -0.234956 2 C py + 43 0.232324 10 C py 8 0.200971 1 C py + 21 0.192344 4 H s 22 0.188300 4 H s + 17 -0.162490 2 C py 27 -0.138859 6 C px + 47 0.130821 10 C py 24 -0.126500 5 H s - Vector 13 Occ=2.000000D+00 E=-3.714767D-01 + Vector 13 Occ=2.000000D+00 E=-3.714832D-01 MO Center= 4.4D-01, -2.0D-02, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.211713 10 C px 28 -0.167588 6 C py - 36 -0.166712 8 H s 34 0.157740 7 H s - 27 -0.152479 6 C px 37 -0.152604 8 H s - 29 0.150691 6 C pz 46 0.150713 10 C px - 49 -0.150100 11 H s + 42 0.211663 10 C px 28 -0.167589 6 C py + 36 -0.166744 8 H s 34 0.157735 7 H s + 27 -0.152540 6 C px 37 -0.152642 8 H s + 29 0.150656 6 C pz 46 0.150665 10 C px + 49 -0.150068 11 H s 35 0.142932 7 H s - Vector 14 Occ=2.000000D+00 E=-3.527971D-01 - MO Center= 1.5D-01, 6.8D-02, -1.7D-02, r^2= 3.4D+00 + Vector 14 Occ=2.000000D+00 E=-3.527995D-01 + MO Center= 1.5D-01, 6.7D-02, -1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.196279 1 C px 42 0.192630 10 C px - 52 0.170488 12 H s 46 0.156491 10 C px - 7 0.154194 1 C px 12 -0.153712 2 C px - 39 -0.153397 9 H s 51 0.152715 12 H s + 3 0.196147 1 C px 42 0.192575 10 C px + 52 0.170421 12 H s 46 0.156438 10 C px + 7 0.154087 1 C px 12 -0.153508 2 C px + 39 -0.153580 9 H s 51 0.152658 12 H s + 37 0.141073 8 H s 14 0.137822 2 C pz - Vector 15 Occ=2.000000D+00 E=-3.479578D-01 - MO Center= 6.9D-02, -5.6D-02, -1.7D-01, r^2= 3.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.479559D-01 + MO Center= 6.9D-02, -5.5D-02, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.202163 9 H s 12 0.200542 2 C px - 28 0.178869 6 C py 14 0.173823 2 C pz - 5 -0.164500 1 C pz 20 0.158390 3 H s - 18 0.154484 2 C pz 19 0.151702 3 H s + 39 -0.202023 9 H s 12 0.200662 2 C px + 28 0.178760 6 C py 14 0.173705 2 C pz + 5 -0.164404 1 C pz 20 0.158385 3 H s + 18 0.154373 2 C pz 19 0.151678 3 H s + 27 -0.145469 6 C px 44 0.141020 10 C pz - Vector 16 Occ=2.000000D+00 E=-1.592858D-01 + Vector 16 Occ=2.000000D+00 E=-1.592889D-01 MO Center= 6.0D-01, 3.3D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.451564 10 C pz 33 -0.373512 6 C pz - 44 0.344926 10 C pz 29 -0.249431 6 C pz - 32 -0.212040 6 C py 28 -0.188230 6 C py - 39 0.171398 9 H s 18 0.153003 2 C pz + 48 0.451523 10 C pz 33 -0.373550 6 C pz + 44 0.344899 10 C pz 29 -0.249466 6 C pz + 32 -0.212072 6 C py 28 -0.188253 6 C py + 39 0.171326 9 H s 18 0.153045 2 C pz + 30 0.123030 6 C s 15 -0.096753 2 C s - Vector 17 Occ=0.000000D+00 E=-4.038179D-02 + Vector 17 Occ=0.000000D+00 E=-4.038029D-02 MO Center= 7.4D-01, -3.5D-01, -7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.890650 9 H s 30 -0.410507 6 C s - 33 0.402583 6 C pz 29 0.268046 6 C pz - 38 0.266336 9 H s 45 -0.215639 10 C s - 48 0.203062 10 C pz 32 0.194603 6 C py - 35 0.153429 7 H s + 39 0.890586 9 H s 30 -0.410587 6 C s + 33 0.402547 6 C pz 29 0.268036 6 C pz + 38 0.266332 9 H s 45 -0.215689 10 C s + 48 0.203234 10 C pz 32 0.194617 6 C py + 35 0.153502 7 H s 20 0.148445 3 H s - Vector 18 Occ=0.000000D+00 E= 3.072318D-02 + Vector 18 Occ=0.000000D+00 E= 3.073643D-02 MO Center= 8.3D-02, 1.6D-01, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.759902 2 C pz 39 0.505702 9 H s - 48 -0.466981 10 C pz 20 0.441358 3 H s - 14 0.395992 2 C pz 15 -0.316358 2 C s - 30 0.254074 6 C s 45 0.254674 10 C s - 44 -0.231966 10 C pz 33 -0.180508 6 C pz + 18 0.759952 2 C pz 39 0.505996 9 H s + 48 -0.466979 10 C pz 20 0.441424 3 H s + 14 0.395993 2 C pz 15 -0.316484 2 C s + 30 0.254007 6 C s 45 0.254583 10 C s + 44 -0.231947 10 C pz 33 -0.180358 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.313421D-01 + Vector 19 Occ=0.000000D+00 E= 1.313398D-01 MO Center= -3.1D-01, -2.8D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.519311 1 C s 24 -0.881332 5 H s - 22 -0.862087 4 H s 37 -0.724773 8 H s - 30 0.658601 6 C s 52 -0.627117 12 H s - 45 0.551000 10 C s 20 -0.544070 3 H s - 31 0.473803 6 C px 35 -0.473817 7 H s + 6 1.519180 1 C s 24 -0.881365 5 H s + 22 -0.861966 4 H s 37 -0.724924 8 H s + 30 0.658783 6 C s 52 -0.627045 12 H s + 45 0.550882 10 C s 20 -0.543980 3 H s + 31 0.473877 6 C px 35 -0.473964 7 H s - Vector 20 Occ=0.000000D+00 E= 1.640235D-01 + Vector 20 Occ=0.000000D+00 E= 1.640140D-01 MO Center= -2.0D-01, -8.2D-01, 5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.071794 5 H s 35 0.953710 7 H s - 8 0.935344 1 C py 22 -0.893820 4 H s - 37 -0.729423 8 H s 32 0.641511 6 C py - 33 -0.472395 6 C pz 9 -0.268994 1 C pz - 4 0.253710 1 C py 47 0.235792 10 C py + 24 1.071244 5 H s 35 0.954204 7 H s + 8 0.935067 1 C py 22 -0.893250 4 H s + 37 -0.729837 8 H s 32 0.641719 6 C py + 33 -0.472630 6 C pz 9 -0.268907 1 C pz + 4 0.253641 1 C py 47 0.235696 10 C py - Vector 21 Occ=0.000000D+00 E= 1.693311D-01 + Vector 21 Occ=0.000000D+00 E= 1.693314D-01 MO Center= -2.3D-01, 3.7D-01, 1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.895913 11 H s 7 0.863824 1 C px - 52 -0.838846 12 H s 22 0.825873 4 H s - 46 0.735054 10 C px 37 -0.549542 8 H s - 24 -0.515730 5 H s 35 0.498652 7 H s - 15 -0.399387 2 C s 31 0.388099 6 C px + 50 0.895935 11 H s 7 0.863938 1 C px + 52 -0.838512 12 H s 22 0.826547 4 H s + 46 0.734893 10 C px 37 -0.549009 8 H s + 24 -0.516577 5 H s 35 0.498208 7 H s + 15 -0.399221 2 C s 31 0.387961 6 C px - Vector 22 Occ=0.000000D+00 E= 1.819893D-01 + Vector 22 Occ=0.000000D+00 E= 1.819844D-01 MO Center= -2.0D-01, -6.4D-01, -6.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.793125 1 C s 20 -1.178244 3 H s - 30 -1.012366 6 C s 35 0.841062 7 H s - 37 0.670987 8 H s 24 -0.577502 5 H s - 45 -0.555813 10 C s 15 -0.543749 2 C s - 22 -0.456256 4 H s 50 0.455323 11 H s + 6 1.793149 1 C s 20 -1.177898 3 H s + 30 -1.012999 6 C s 35 0.841269 7 H s + 37 0.671465 8 H s 24 -0.577879 5 H s + 45 -0.555329 10 C s 15 -0.543355 2 C s + 22 -0.456514 4 H s 50 0.454801 11 H s - Vector 23 Occ=0.000000D+00 E= 2.046550D-01 - MO Center= -2.3D-01, -7.4D-01, 3.2D-02, r^2= 5.5D+00 + Vector 23 Occ=0.000000D+00 E= 2.046511D-01 + MO Center= -2.2D-01, -7.4D-01, 3.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.452425 6 C s 20 -1.201384 3 H s - 9 -1.042452 1 C pz 15 -0.784107 2 C s - 37 -0.767515 8 H s 35 -0.760244 7 H s - 24 0.700463 5 H s 22 0.636903 4 H s - 45 -0.381711 10 C s 50 0.343897 11 H s + 30 1.452519 6 C s 20 -1.201399 3 H s + 9 -1.042183 1 C pz 15 -0.784520 2 C s + 37 -0.767490 8 H s 35 -0.760146 7 H s + 24 0.699936 5 H s 22 0.636286 4 H s + 45 -0.383253 10 C s 50 0.344916 11 H s - Vector 24 Occ=0.000000D+00 E= 2.104268D-01 - MO Center= -4.4D-02, 8.4D-01, -3.4D-02, r^2= 5.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.104326D-01 + MO Center= -4.5D-02, 8.4D-01, -3.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.836490 10 C s 50 -1.068834 11 H s - 52 -1.067071 12 H s 30 -0.840117 6 C s - 20 -0.677927 3 H s 9 -0.653928 1 C pz - 22 0.598300 4 H s 37 0.522330 8 H s - 24 0.468856 5 H s 35 0.438894 7 H s + 45 1.836358 10 C s 50 -1.068644 11 H s + 52 -1.067049 12 H s 30 -0.838890 6 C s + 20 -0.678663 3 H s 9 -0.654580 1 C pz + 22 0.598783 4 H s 37 0.521602 8 H s + 24 0.469332 5 H s 35 0.438167 7 H s - Vector 25 Occ=0.000000D+00 E= 2.503590D-01 + Vector 25 Occ=0.000000D+00 E= 2.503529D-01 MO Center= 3.2D-01, -3.2D-02, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.232842 2 C s 35 1.023405 7 H s - 37 -1.012464 8 H s 8 -0.884070 1 C py - 52 0.794655 12 H s 22 0.748310 4 H s - 32 0.737344 6 C py 6 -0.691754 1 C s - 50 -0.675897 11 H s 31 0.593385 6 C px + 15 1.233330 2 C s 35 1.023144 7 H s + 37 -1.012347 8 H s 8 -0.884180 1 C py + 52 0.794738 12 H s 22 0.748302 4 H s + 32 0.737150 6 C py 6 -0.692089 1 C s + 50 -0.675726 11 H s 31 0.593468 6 C px - Vector 26 Occ=0.000000D+00 E= 2.554475D-01 + Vector 26 Occ=0.000000D+00 E= 2.554506D-01 MO Center= -3.5D-01, 1.3D-01, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.555967 2 C s 7 -1.068484 1 C px - 50 1.036660 11 H s 6 -1.001838 1 C s - 30 -0.852496 6 C s 46 0.801010 10 C px - 45 -0.762824 10 C s 31 0.692032 6 C px - 52 -0.521580 12 H s 24 0.475915 5 H s + 15 2.555745 2 C s 7 -1.068376 1 C px + 50 1.036892 11 H s 6 -1.001552 1 C s + 30 -0.852583 6 C s 46 0.801065 10 C px + 45 -0.762868 10 C s 31 0.692053 6 C px + 52 -0.521602 12 H s 24 0.476027 5 H s - Vector 27 Occ=0.000000D+00 E= 3.636979D-01 + Vector 27 Occ=0.000000D+00 E= 3.636972D-01 MO Center= 5.0D-01, 2.7D-02, 5.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.471378 2 C px 15 1.753361 2 C s - 30 -1.645051 6 C s 32 -1.344799 6 C py - 46 -1.203750 10 C px 31 1.089785 6 C px - 45 -1.014298 10 C s 6 0.959383 1 C s - 47 0.937363 10 C py 7 0.910122 1 C px + 16 2.471496 2 C px 15 1.752985 2 C s + 30 -1.645092 6 C s 32 -1.344708 6 C py + 46 -1.203967 10 C px 31 1.089923 6 C px + 45 -1.013929 10 C s 6 0.959410 1 C s + 47 0.937026 10 C py 7 0.910095 1 C px - Vector 28 Occ=0.000000D+00 E= 4.173275D-01 + Vector 28 Occ=0.000000D+00 E= 4.173386D-01 MO Center= 2.8D-01, 7.0D-01, -1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.833702 2 C py 45 -2.297099 10 C s - 47 2.298370 10 C py 31 -1.475174 6 C px - 15 1.175009 2 C s 30 1.024136 6 C s - 37 0.821604 8 H s 18 -0.724211 2 C pz - 16 -0.695095 2 C px 52 -0.645278 12 H s + 17 2.833868 2 C py 45 -2.297423 10 C s + 47 2.298685 10 C py 31 -1.474885 6 C px + 15 1.175650 2 C s 30 1.023822 6 C s + 37 0.821539 8 H s 18 -0.724172 2 C pz + 16 -0.694675 2 C px 52 -0.645197 12 H s - Vector 29 Occ=0.000000D+00 E= 6.469868D-01 + Vector 29 Occ=0.000000D+00 E= 6.469835D-01 MO Center= -2.5D-01, -4.7D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.574079 1 C py 31 0.514431 6 C px - 27 -0.464549 6 C px 7 -0.445525 1 C px - 21 -0.388872 4 H s 4 -0.380999 1 C py - 3 0.354859 1 C px 43 0.355853 10 C py - 23 0.338887 5 H s 47 -0.300916 10 C py + 8 0.574010 1 C py 31 0.514519 6 C px + 27 -0.464604 6 C px 7 -0.445580 1 C px + 21 -0.388866 4 H s 4 -0.380956 1 C py + 3 0.354926 1 C px 43 0.355805 10 C py + 23 0.338859 5 H s 47 -0.300853 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.710185D-01 + MO Center= -4.5D-01, -2.9D-01, -7.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.722404 1 C px 32 -0.638959 6 C py + 9 -0.603883 1 C pz 46 -0.596568 10 C px + 3 -0.515962 1 C px 8 0.411699 1 C py + 28 0.399191 6 C py 39 0.390196 9 H s + 16 0.374357 2 C px 42 0.362388 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.098967D-01 + MO Center= -5.1D-01, -3.5D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.795822 1 C px 15 -0.609736 2 C s + 8 0.594125 1 C py 9 0.591425 1 C pz + 3 -0.483751 1 C px 31 -0.395952 6 C px + 19 0.380906 3 H s 4 -0.371730 1 C py + 17 0.369397 2 C py 14 -0.335553 2 C pz + + Vector 32 Occ=0.000000D+00 E= 7.413906D-01 + MO Center= 3.8D-01, -2.3D-01, -2.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.862818 9 H s 31 0.732605 6 C px + 18 0.564712 2 C pz 14 -0.533731 2 C pz + 9 0.476810 1 C pz 27 -0.421157 6 C px + 47 0.414952 10 C py 15 0.409184 2 C s + 38 -0.368413 9 H s 43 -0.361304 10 C py + + Vector 33 Occ=0.000000D+00 E= 7.721457D-01 + MO Center= 6.3D-01, -3.1D-01, -2.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.732656 9 H s 9 0.720990 1 C pz + 33 -0.683011 6 C pz 29 0.614094 6 C pz + 38 0.449406 9 H s 28 0.412534 6 C py + 32 -0.412482 6 C py 18 -0.379551 2 C pz + 51 0.325592 12 H s 19 0.306317 3 H s + + Vector 34 Occ=0.000000D+00 E= 7.931708D-01 + MO Center= 3.0D-01, 4.0D-01, -1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.759292 10 C pz 17 -0.658402 2 C py + 48 -0.618093 10 C pz 9 0.538938 1 C pz + 8 0.427462 1 C py 33 0.405206 6 C pz + 29 -0.367079 6 C pz 45 0.322772 10 C s + 36 0.300885 8 H s 7 -0.296275 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.017987D-01 + MO Center= 6.0D-01, 4.1D-01, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.876628 10 C pz 33 -0.839157 6 C pz + 18 0.815111 2 C pz 17 0.673172 2 C py + 44 0.619912 10 C pz 29 0.526015 6 C pz + 15 -0.428829 2 C s 14 -0.422946 2 C pz + 47 -0.343394 10 C py 43 0.335250 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.436242D-01 + MO Center= 3.4D-01, 2.7D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.055312 2 C px 31 0.790832 6 C px + 17 -0.628059 2 C py 47 -0.610510 10 C py + 12 -0.561824 2 C px 49 0.502234 11 H s + 33 0.421563 6 C pz 13 0.417424 2 C py + 7 0.407376 1 C px 34 -0.385759 7 H s + + Vector 37 Occ=0.000000D+00 E= 8.582962D-01 + MO Center= -1.5D-01, 2.6D-01, 7.4D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.009126 2 C px 47 0.805545 10 C py + 7 0.735026 1 C px 17 0.592827 2 C py + 18 -0.582220 2 C pz 8 0.524493 1 C py + 12 -0.516096 2 C px 13 -0.457280 2 C py + 43 -0.451680 10 C py 51 -0.440195 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.233590D-01 + MO Center= -1.2D-01, -3.8D-01, -8.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.137515 2 C px 17 -1.036374 2 C py + 8 0.941793 1 C py 9 -0.924495 1 C pz + 30 -0.839634 6 C s 45 0.842164 10 C s + 24 0.742856 5 H s 18 0.713526 2 C pz + 46 -0.649666 10 C px 39 -0.615088 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.546444D-01 + MO Center= -1.9D-01, -1.9D-01, -1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.667473 2 C py 8 -1.257307 1 C py + 45 -1.105652 10 C s 22 0.793848 4 H s + 30 0.750230 6 C s 7 0.690107 1 C px + 24 -0.592020 5 H s 39 -0.587195 9 H s + 4 0.583491 1 C py 18 -0.534941 2 C pz + + Vector 40 Occ=0.000000D+00 E= 1.002870D+00 + MO Center= 2.4D-01, -2.3D-01, 2.8D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.150483 2 C px 32 -1.079003 6 C py + 37 0.953355 8 H s 20 0.802615 3 H s + 8 0.786720 1 C py 35 -0.772905 7 H s + 9 0.752669 1 C pz 46 -0.747349 10 C px + 6 0.707841 1 C s 52 0.699844 12 H s + + Vector 41 Occ=0.000000D+00 E= 1.043236D+00 + MO Center= -1.4D-01, -5.9D-01, -6.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.025869 6 C py 20 1.014809 3 H s + 35 0.971205 7 H s 16 -0.850621 2 C px + 46 0.758036 10 C px 6 -0.696145 1 C s + 9 0.674624 1 C pz 19 -0.666357 3 H s + 37 -0.576847 8 H s 50 0.572585 11 H s + + Vector 42 Occ=0.000000D+00 E= 1.067172D+00 + MO Center= -3.4D-01, 4.1D-02, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.487001 10 C px 50 1.083680 11 H s + 24 1.062859 5 H s 52 -0.914892 12 H s + 42 -0.669278 10 C px 23 -0.637468 5 H s + 35 -0.632914 7 H s 16 -0.566349 2 C px + 8 0.549846 1 C py 37 0.514039 8 H s + + Vector 43 Occ=0.000000D+00 E= 1.083697D+00 + MO Center= -3.4D-01, -3.1D-02, -4.8D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.876282 12 H s 46 0.834578 10 C px + 50 0.691189 11 H s 20 0.682109 3 H s + 32 -0.622976 6 C py 23 0.618728 5 H s + 22 -0.557200 4 H s 37 0.551006 8 H s + 31 -0.535403 6 C px 24 -0.523056 5 H s + + Vector 44 Occ=0.000000D+00 E= 1.091509D+00 + MO Center= -1.2D+00, -2.3D-01, 1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.972126 4 H s 46 -0.952432 10 C px + 22 -0.860013 4 H s 17 0.609922 2 C py + 23 -0.522370 5 H s 45 -0.428713 10 C s + 52 0.402047 12 H s 8 -0.392833 1 C py + 32 0.393233 6 C py 42 0.390752 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.133829D+00 + MO Center= 1.3D+00, 3.3D-01, 2.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.219846 10 C py 17 1.080862 2 C py + 37 1.033351 8 H s 31 -1.014055 6 C px + 16 -0.967422 2 C px 32 0.829886 6 C py + 36 -0.819281 8 H s 52 -0.805691 12 H s + 35 0.711415 7 H s 50 -0.686860 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.144813D+00 + MO Center= -4.3D-01, -3.0D-01, 1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.017702 2 C px 7 0.926820 1 C px + 22 0.840521 4 H s 47 0.717256 10 C py + 24 0.703002 5 H s 31 0.662083 6 C px + 50 -0.593328 11 H s 9 -0.575886 1 C pz + 35 -0.517387 7 H s 15 0.511876 2 C s + + Vector 47 Occ=0.000000D+00 E= 1.217887D+00 + MO Center= 3.8D-01, -2.0D-01, 2.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.240642 2 C py 45 -1.850646 10 C s + 31 -1.169523 6 C px 30 1.074757 6 C s + 47 1.025822 10 C py 32 -0.900297 6 C py + 46 0.828382 10 C px 18 -0.791630 2 C pz + 13 -0.680405 2 C py 34 -0.652018 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.472655D+00 + MO Center= -6.8D-02, 2.7D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.558765 2 C px 46 -1.981378 10 C px + 30 -1.783612 6 C s 6 1.394071 1 C s + 32 -0.921679 6 C py 17 0.859282 2 C py + 45 -0.854492 10 C s 12 -0.687064 2 C px + 8 0.678002 1 C py 7 0.671967 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.509821D+00 + MO Center= 2.1D-01, 4.4D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.337467 10 C s 6 1.606352 1 C s + 41 -1.275040 10 C s 16 1.051554 2 C px + 26 -0.891186 6 C s 50 -0.750694 11 H s + 30 0.738317 6 C s 46 -0.654310 10 C px + 2 -0.647458 1 C s 17 -0.634095 2 C py + + Vector 50 Occ=0.000000D+00 E= 1.661847D+00 + MO Center= 8.9D-01, 7.6D-03, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.700223 6 C s 45 -2.542968 10 C s + 26 -1.589158 6 C s 17 1.564105 2 C py + 41 1.104703 10 C s 16 -0.968562 2 C px + 15 -0.750322 2 C s 31 -0.689972 6 C px + 47 0.574282 10 C py 37 -0.569178 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.877728D+00 + MO Center= -4.2D-01, -2.2D-01, 1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.111933 1 C s 45 -2.760199 10 C s + 16 2.645405 2 C px 30 -2.480202 6 C s + 15 2.174462 2 C s 2 -1.580638 1 C s + 17 1.351838 2 C py 47 0.940541 10 C py + 41 0.808219 10 C s 32 -0.784824 6 C py + + Vector 52 Occ=0.000000D+00 E= 2.106239D+00 + MO Center= -2.2D-01, -1.9D-01, -1.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.217420 2 C s 6 -3.120404 1 C s + 45 -2.075001 10 C s 11 -1.849339 2 C s + 30 -1.170578 6 C s 2 1.140425 1 C s + 47 0.778953 10 C py 7 -0.652374 1 C px + 38 -0.535876 9 H s 18 -0.527379 2 C pz center of mass -------------- - x = 0.08237785 y = -0.08482620 z = 0.03183090 + x = 0.08238056 y = -0.08483013 z = 0.03180861 moments of inertia (a.u.) ------------------ - 191.993039127346 -13.173029889592 -0.414782350140 - -13.173029889592 218.946107710363 36.596671934306 - -0.414782350140 36.596671934306 366.236135072466 + 191.992533345004 -13.173023405517 -0.414344901177 + -13.173023405517 218.944276071660 36.595007293528 + -0.414344901177 36.595007293528 366.236004651370 Multipole analysis of the density --------------------------------- @@ -33512,19 +53231,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.232960 -1.143882 -1.143882 2.054805 - 1 0 1 0 -0.320796 1.495247 1.495247 -3.311290 - 1 0 0 1 -0.004954 -0.399923 -0.399923 0.794892 + 1 1 0 0 -0.233485 -1.144180 -1.144180 2.054874 + 1 0 1 0 -0.319875 1.495757 1.495757 -3.311390 + 1 0 0 1 -0.005371 -0.399847 -0.399847 0.794323 - 2 2 0 0 -19.485781 -73.552170 -73.552170 127.618558 - 2 1 1 0 0.871664 -4.385984 -4.385984 9.643631 - 2 1 0 1 -0.060362 0.072839 0.072839 -0.206039 - 2 0 2 0 -21.112441 -64.869038 -64.869038 108.625634 - 2 0 1 1 -0.157341 11.134442 11.134442 -22.426224 - 2 0 0 2 -20.259183 -19.578658 -19.578658 18.898133 + 2 2 0 0 -19.487199 -73.552636 -73.552636 127.618074 + 2 1 1 0 0.872734 -4.385476 -4.385476 9.643686 + 2 1 0 1 -0.060544 0.072800 0.072800 -0.206143 + 2 0 2 0 -21.111936 -64.868841 -64.868841 108.625747 + 2 0 1 1 -0.157755 11.133848 11.133848 -22.425452 + 2 0 0 2 -20.258418 -19.577975 -19.577975 18.897532 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -33545,28 +53325,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.359273 -1.386249 0.288767 0.001742 -0.002186 -0.003960 - 2 C 0.137905 0.012077 0.062487 0.021454 -0.025211 0.010730 - 3 H -2.845738 -2.241328 -1.511900 0.002108 0.003677 0.004750 - 4 H -3.866856 -0.099726 0.802461 0.004450 -0.005211 -0.001627 - 5 H -2.277679 -2.888816 1.685129 -0.002370 0.003287 -0.004834 - 6 C 2.417411 -1.382367 0.386659 -0.024436 0.016739 0.027311 - 7 H 2.444227 -2.879838 1.786940 0.002243 0.014001 0.014495 - 8 H 4.145871 -0.288371 0.310748 -0.000947 -0.001418 -0.000904 - 9 H 1.125171 -0.610003 -2.440001 -0.021626 0.028925 -0.044973 - 10 C 0.231878 2.518279 -0.572718 0.004252 -0.022661 -0.013979 - 11 H -1.316487 3.734484 -0.138793 0.013960 -0.006146 0.012945 - 12 H 2.078773 3.391871 -0.690860 -0.000831 -0.003795 0.000046 + 1 C -2.359270 -1.386248 0.288746 0.001740 -0.002186 -0.003960 + 2 C 0.137903 0.012080 0.062403 0.021456 -0.025216 0.010730 + 3 H -2.845739 -2.241338 -1.511901 0.002111 0.003681 0.004751 + 4 H -3.866847 -0.099724 0.802456 0.004448 -0.005208 -0.001626 + 5 H -2.277666 -2.888810 1.685139 -0.002372 0.003286 -0.004832 + 6 C 2.417405 -1.382394 0.386615 -0.024434 0.016746 0.027320 + 7 H 2.444222 -2.879818 1.787000 0.002242 0.013998 0.014482 + 8 H 4.145872 -0.288362 0.310744 -0.000949 -0.001417 -0.000907 + 9 H 1.125135 -0.609972 -2.439950 -0.021617 0.028912 -0.044969 + 10 C 0.231896 2.518282 -0.572683 0.004251 -0.022658 -0.013990 + 11 H -1.316478 3.734461 -0.138801 0.013957 -0.006142 0.012955 + 12 H 2.078768 3.391857 -0.690850 -0.000834 -0.003796 0.000048 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.19672724554493 + neb: final energy -156.19672936515661 neb: running bead 6 NWChem DFT Module @@ -33576,6 +53356,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -33592,9 +53382,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -33623,7 +53413,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -33635,316 +53425,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 221.1 - Time prior to 1st pass: 221.1 + Time after variat. SCF: 39.3 + Time prior to 1st pass: 39.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.961D+05 #integrals = 8.902D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1963864812 -2.77D+02 4.62D-04 3.59D-04 221.7 - d= 0,ls=0.0,diis 2 -156.1964525708 -6.61D-05 1.41D-04 1.15D-05 222.1 - d= 0,ls=0.0,diis 3 -156.1964537013 -1.13D-06 6.18D-05 9.68D-06 222.3 - d= 0,ls=0.0,diis 4 -156.1964550988 -1.40D-06 1.80D-05 5.08D-07 222.7 - d= 0,ls=0.0,diis 5 -156.1964551199 -2.11D-08 1.91D-05 3.00D-07 223.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1964551579 -3.80D-08 6.18D-06 1.28D-07 223.3 - d= 0,ls=0.0,diis 7 -156.1964551776 -1.97D-08 5.74D-06 9.88D-09 223.6 + d= 0,ls=0.0,diis 1 -156.1963881649 -2.77D+02 4.54D-04 3.62D-04 39.4 + d= 0,ls=0.0,diis 2 -156.1964542386 -6.61D-05 1.52D-04 1.24D-05 39.4 + d= 0,ls=0.0,diis 3 -156.1964541750 6.36D-08 1.00D-04 1.96D-05 39.5 + d= 0,ls=0.0,diis 4 -156.1964560057 -1.83D-06 5.89D-05 5.63D-06 39.5 + d= 0,ls=0.0,diis 5 -156.1964569587 -9.53D-07 1.09D-05 4.13D-07 39.5 + d= 0,ls=0.0,diis 6 -156.1964570118 -5.31D-08 5.67D-06 5.30D-08 39.6 - Total DFT energy = -156.196455177572 - One electron energy = -447.488124618097 - Coulomb energy = 194.959235184769 - Exchange-Corr. energy = -24.543289200162 - Nuclear repulsion energy = 120.875723455918 + Total DFT energy = -156.196457011838 + One electron energy = -447.488877455219 + Coulomb energy = 194.959647317813 + Exchange-Corr. energy = -24.543294729144 + Nuclear repulsion energy = 120.876067854713 - Numeric. integr. density = 31.999987234966 + Numeric. integr. density = 31.999987230701 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.007950D+01 + Vector 1 Occ=2.000000D+00 E=-1.016098D+01 + MO Center= 1.1D-01, -5.9D-02, 5.2D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986587 2 C s 11 0.114856 2 C s + 15 -0.109155 2 C s 30 0.031345 6 C s + 45 0.026333 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012231D+01 + MO Center= -1.2D+00, -7.5D-01, 1.6D-01, r^2= 4.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985298 1 C s 2 0.112666 1 C s + 6 -0.095613 1 C s 40 -0.044578 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011761D+01 + MO Center= 1.4D-01, 1.3D+00, -4.0D-01, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.984721 10 C s 41 0.107857 10 C s + 45 -0.078536 10 C s 1 0.044090 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.007949D+01 MO Center= 1.3D+00, -7.2D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985576 6 C s + 25 0.985576 6 C s 26 0.107433 6 C s + 30 -0.081435 6 C s - Vector 5 Occ=2.000000D+00 E=-8.377487D-01 + Vector 5 Occ=2.000000D+00 E=-8.377494D-01 MO Center= 9.8D-02, -1.2D-02, -6.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.451757 2 C s 6 0.195488 1 C s - 10 -0.176226 2 C s 45 0.169916 10 C s - 11 0.168357 2 C s + 15 0.451743 2 C s 6 0.195479 1 C s + 10 -0.176224 2 C s 45 0.169950 10 C s + 11 0.168352 2 C s 30 0.132457 6 C s + 41 0.103098 10 C s 40 -0.098952 10 C s + 26 0.095236 6 C s 2 0.091119 1 C s - Vector 6 Occ=2.000000D+00 E=-7.038446D-01 + Vector 6 Occ=2.000000D+00 E=-7.038453D-01 MO Center= -7.5D-01, -4.2D-01, 7.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.560196 1 C s 45 -0.216834 10 C s - 1 -0.185182 1 C s 2 0.176018 1 C s + 6 0.560193 1 C s 45 -0.216891 10 C s + 1 -0.185182 1 C s 2 0.176019 1 C s + 12 -0.143008 2 C px 30 -0.127350 6 C s + 19 0.110016 3 H s 23 0.110089 5 H s + 21 0.107976 4 H s 13 -0.089197 2 C py - Vector 7 Occ=2.000000D+00 E=-6.636421D-01 + Vector 7 Occ=2.000000D+00 E=-6.636471D-01 MO Center= 5.7D-01, 1.5D-01, 8.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.397216 6 C s 45 -0.394532 10 C s - 13 -0.176202 2 C py 26 0.160558 6 C s - 25 -0.157270 6 C s + 13 -0.176179 2 C py 26 0.160566 6 C s + 25 -0.157277 6 C s 41 -0.141716 10 C s + 40 0.140904 10 C s 12 0.126482 2 C px + 34 0.102623 7 H s 49 -0.100462 11 H s - Vector 8 Occ=2.000000D+00 E=-5.311776D-01 - MO Center= 3.2D-01, 2.4D-01, 1.8D-02, r^2= 3.5D+00 + Vector 8 Occ=2.000000D+00 E=-5.311846D-01 + MO Center= 3.2D-01, 2.4D-01, 1.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.478263 2 C s 45 -0.315366 10 C s - 30 -0.296167 6 C s 43 -0.186260 10 C py - 6 -0.170298 1 C s + 15 0.478244 2 C s 45 -0.315357 10 C s + 30 -0.296166 6 C s 43 -0.186297 10 C py + 6 -0.170292 1 C s 3 0.125222 1 C px + 51 -0.119797 12 H s 49 -0.117786 11 H s + 27 -0.115797 6 C px 34 -0.106793 7 H s - Vector 9 Occ=2.000000D+00 E=-4.750664D-01 + Vector 9 Occ=2.000000D+00 E=-4.750687D-01 MO Center= -1.5D-01, -5.4D-02, -7.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.171760 1 C px 42 -0.170721 10 C px - 12 -0.160349 2 C px 16 -0.158702 2 C px + 3 0.171767 1 C px 42 -0.170759 10 C px + 12 -0.160342 2 C px 16 -0.158700 2 C px + 14 0.145058 2 C pz 6 -0.139687 1 C s + 19 -0.132059 3 H s 49 0.124497 11 H s + 15 0.120605 2 C s 4 0.114261 1 C py - Vector 10 Occ=2.000000D+00 E=-4.490992D-01 + Vector 10 Occ=2.000000D+00 E=-4.491009D-01 MO Center= 9.8D-02, -1.3D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.207863 6 C px 4 0.204107 1 C py - 30 0.190605 6 C s 13 0.176887 2 C py + 27 0.207874 6 C px 4 0.204084 1 C py + 30 0.190620 6 C s 13 0.176900 2 C py + 43 -0.146514 10 C py 8 0.145094 1 C py + 17 0.138534 2 C py 42 -0.134730 10 C px + 23 -0.131930 5 H s 51 -0.131222 12 H s - Vector 11 Occ=2.000000D+00 E=-4.333269D-01 + Vector 11 Occ=2.000000D+00 E=-4.333270D-01 MO Center= -6.0D-01, -4.2D-01, 4.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.272051 1 C pz 9 0.210375 1 C pz - 19 -0.159699 3 H s + 5 0.272062 1 C pz 9 0.210381 1 C pz + 19 -0.159708 3 H s 28 0.149549 6 C py + 20 -0.143963 3 H s 21 0.133759 4 H s + 14 0.119504 2 C pz 13 0.113674 2 C py + 22 0.107057 4 H s 12 0.105016 2 C px - Vector 12 Occ=2.000000D+00 E=-3.787979D-01 - MO Center= -3.8D-01, -5.0D-01, 2.4D-01, r^2= 3.0D+00 + Vector 12 Occ=2.000000D+00 E=-3.787988D-01 + MO Center= -3.8D-01, -5.1D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.193530 5 H s 27 -0.190500 6 C px - 24 -0.189335 5 H s 4 0.186848 1 C py - 43 0.179871 10 C py 13 -0.168896 2 C py - 5 -0.160864 1 C pz 8 0.158058 1 C py + 23 -0.193516 5 H s 27 -0.190485 6 C px + 24 -0.189322 5 H s 4 0.186816 1 C py + 43 0.179868 10 C py 13 -0.168879 2 C py + 5 -0.160872 1 C pz 8 0.158034 1 C py + 12 0.147817 2 C px 9 -0.134348 1 C pz - Vector 13 Occ=2.000000D+00 E=-3.713453D-01 + Vector 13 Occ=2.000000D+00 E=-3.713522D-01 MO Center= 2.9D-01, 2.9D-01, 3.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.255358 10 C px 28 -0.208818 6 C py - 46 0.195653 10 C px 4 0.184500 1 C py - 51 0.166584 12 H s 49 -0.159444 11 H s - 34 0.151510 7 H s 52 0.152241 12 H s + 42 0.255381 10 C px 28 -0.208776 6 C py + 46 0.195671 10 C px 4 0.184566 1 C py + 51 0.166608 12 H s 49 -0.159442 11 H s + 52 0.152270 12 H s 34 0.151485 7 H s + 8 0.145260 1 C py 50 -0.144963 11 H s - Vector 14 Occ=2.000000D+00 E=-3.528599D-01 + Vector 14 Occ=2.000000D+00 E=-3.528621D-01 MO Center= 2.1D-01, -3.8D-02, 1.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.226503 1 C px 12 -0.203709 2 C px - 7 0.180334 1 C px 27 0.173088 6 C px - 37 0.169242 8 H s 42 0.161939 10 C px - 39 -0.156475 9 H s 36 0.151546 8 H s + 3 0.226468 1 C px 12 -0.203653 2 C px + 7 0.180306 1 C px 27 0.173051 6 C px + 37 0.169203 8 H s 42 0.161894 10 C px + 39 -0.156588 9 H s 36 0.151515 8 H s + 16 -0.141894 2 C px 52 0.139870 12 H s - Vector 15 Occ=2.000000D+00 E=-3.481924D-01 + Vector 15 Occ=2.000000D+00 E=-3.481901D-01 MO Center= 1.1D-01, -1.3D-01, -1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.224431 2 C py 39 -0.200456 9 H s - 43 -0.171788 10 C py 17 0.161158 2 C py - 29 0.159982 6 C pz 20 0.158760 3 H s - 5 -0.153187 1 C pz 19 0.151757 3 H s - 44 0.151397 10 C pz + 13 0.224431 2 C py 39 -0.200368 9 H s + 43 -0.171808 10 C py 17 0.161147 2 C py + 29 0.159970 6 C pz 20 0.158757 3 H s + 5 -0.153138 1 C pz 19 0.151742 3 H s + 44 0.151384 10 C pz 33 0.139885 6 C pz - Vector 16 Occ=2.000000D+00 E=-1.590350D-01 + Vector 16 Occ=2.000000D+00 E=-1.590412D-01 MO Center= 7.2D-01, 1.2D-01, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.421711 10 C pz 33 0.390822 6 C pz - 44 -0.308179 10 C pz 29 0.286192 6 C pz - 32 0.237098 6 C py 28 0.202499 6 C py - 18 0.172758 2 C pz 39 0.169626 9 H s + 48 -0.421746 10 C pz 33 0.390781 6 C pz + 44 -0.308212 10 C pz 29 0.286166 6 C pz + 32 0.237088 6 C py 28 0.202498 6 C py + 18 0.172786 2 C pz 39 0.169571 9 H s + 14 0.132860 2 C pz 45 0.122457 10 C s - Vector 17 Occ=0.000000D+00 E=-4.061533D-02 + Vector 17 Occ=0.000000D+00 E=-4.061337D-02 MO Center= 3.7D-01, 3.0D-01, -9.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.890085 9 H s 48 0.422340 10 C pz - 45 -0.408905 10 C s 44 0.269305 10 C pz - 38 0.266501 9 H s 30 -0.215966 6 C s - 33 0.194471 6 C pz 29 0.162023 6 C pz - 50 0.152451 11 H s + 39 0.890028 9 H s 48 0.422321 10 C pz + 45 -0.408982 10 C s 44 0.269299 10 C pz + 38 0.266496 9 H s 30 -0.216008 6 C s + 33 0.194601 6 C pz 29 0.162095 6 C pz + 50 0.152519 11 H s 18 0.149366 2 C pz - Vector 18 Occ=0.000000D+00 E= 3.064136D-02 + Vector 18 Occ=0.000000D+00 E= 3.065356D-02 MO Center= 3.2D-01, -2.6D-01, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.760798 2 C pz 39 0.507414 9 H s - 20 0.441142 3 H s 33 -0.417473 6 C pz - 14 0.389845 2 C pz 15 -0.318342 2 C s - 45 0.255230 10 C s 30 0.253660 6 C s - 32 -0.237455 6 C py 48 -0.203009 10 C pz + 18 0.760847 2 C pz 39 0.507658 9 H s + 20 0.441203 3 H s 33 -0.417468 6 C pz + 14 0.389844 2 C pz 15 -0.318433 2 C s + 45 0.255174 10 C s 30 0.253584 6 C s + 32 -0.237451 6 C py 48 -0.202869 10 C pz - Vector 19 Occ=0.000000D+00 E= 1.313388D-01 + Vector 19 Occ=0.000000D+00 E= 1.313364D-01 MO Center= -3.9D-01, -1.4D-01, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.520323 1 C s 22 -0.878110 4 H s - 24 -0.866595 5 H s 52 -0.723285 12 H s - 45 0.657559 10 C s 37 -0.626531 8 H s - 30 0.551084 6 C s 20 -0.544635 3 H s - 47 0.503243 10 C py 50 -0.474114 11 H s + 6 1.520181 1 C s 22 -0.878126 4 H s + 24 -0.866472 5 H s 52 -0.723428 12 H s + 45 0.657729 10 C s 37 -0.626488 8 H s + 30 0.550998 6 C s 20 -0.544545 3 H s + 47 0.503333 10 C py 50 -0.474251 11 H s - Vector 20 Occ=0.000000D+00 E= 1.640520D-01 + Vector 20 Occ=0.000000D+00 E= 1.640435D-01 MO Center= -8.2D-01, 2.9D-01, 2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.078352 4 H s 50 0.946466 11 H s - 24 -0.888632 5 H s 7 0.744451 1 C px - 46 0.731767 10 C px 52 -0.732963 12 H s - 8 -0.612545 1 C py 47 -0.314593 10 C py - 31 0.238468 6 C px 15 -0.224873 2 C s + 22 1.077841 4 H s 50 0.946942 11 H s + 24 -0.888088 5 H s 7 0.744496 1 C px + 46 0.732135 10 C px 52 -0.733351 12 H s + 8 -0.611992 1 C py 47 -0.314552 10 C py + 31 0.238663 6 C px 15 -0.225062 2 C s - Vector 21 Occ=0.000000D+00 E= 1.693311D-01 - MO Center= 2.1D-01, -4.0D-01, 3.8D-01, r^2= 5.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.693309D-01 + MO Center= 2.1D-01, -4.1D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.900624 7 H s 8 0.838462 1 C py - 37 -0.834656 8 H s 24 0.820429 5 H s - 32 0.577016 6 C py 52 -0.546109 12 H s - 22 -0.522943 4 H s 50 0.503924 11 H s - 46 0.440703 10 C px 33 -0.416472 6 C pz + 35 0.900648 7 H s 8 0.838879 1 C py + 37 -0.834377 8 H s 24 0.821068 5 H s + 32 0.577005 6 C py 52 -0.545606 12 H s + 22 -0.523718 4 H s 50 0.503495 11 H s + 46 0.440288 10 C px 33 -0.416486 6 C pz - Vector 22 Occ=0.000000D+00 E= 1.819547D-01 + Vector 22 Occ=0.000000D+00 E= 1.819502D-01 MO Center= -5.3D-01, -4.6D-02, -2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.791537 1 C s 20 -1.182024 3 H s - 45 -1.007538 10 C s 50 0.843926 11 H s - 52 0.667408 12 H s 22 -0.563181 4 H s - 30 -0.556772 6 C s 15 -0.544573 2 C s - 47 -0.505177 10 C py 24 -0.467725 5 H s + 6 1.791573 1 C s 20 -1.181672 3 H s + 45 -1.008130 10 C s 50 0.844147 11 H s + 52 0.667819 12 H s 22 -0.563568 4 H s + 30 -0.556336 6 C s 15 -0.544180 2 C s + 47 -0.505185 10 C py 24 -0.467976 5 H s - Vector 23 Occ=0.000000D+00 E= 2.047998D-01 - MO Center= -6.9D-01, 1.3D-03, -2.0D-01, r^2= 5.4D+00 + Vector 23 Occ=0.000000D+00 E= 2.047961D-01 + MO Center= -6.8D-01, 1.4D-03, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.437342 10 C s 20 -1.212923 3 H s - 9 -1.073132 1 C pz 15 -0.780437 2 C s - 52 -0.760126 12 H s 50 -0.753356 11 H s - 22 0.710937 4 H s 24 0.648906 5 H s - 18 0.454729 2 C pz 30 -0.345673 6 C s + 45 1.437585 10 C s 20 -1.212845 3 H s + 9 -1.072785 1 C pz 15 -0.780804 2 C s + 52 -0.760216 12 H s 50 -0.753329 11 H s + 22 0.710369 4 H s 24 0.648223 5 H s + 18 0.454821 2 C pz 30 -0.347468 6 C s - Vector 24 Occ=0.000000D+00 E= 2.102999D-01 + Vector 24 Occ=0.000000D+00 E= 2.103040D-01 MO Center= 7.6D-01, -5.1D-01, 3.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.845212 6 C s 35 -1.074944 7 H s - 37 -1.073062 8 H s 45 -0.867768 10 C s - 20 -0.653744 3 H s 9 -0.634785 1 C pz - 24 0.585637 5 H s 52 0.535497 12 H s - 22 0.455589 4 H s 50 0.452728 11 H s + 30 1.845041 6 C s 35 -1.074728 7 H s + 37 -1.072985 8 H s 45 -0.866372 10 C s + 20 -0.654664 3 H s 9 -0.635629 1 C pz + 24 0.586224 5 H s 52 0.534718 12 H s + 22 0.456171 4 H s 50 0.451894 11 H s - Vector 25 Occ=0.000000D+00 E= 2.504780D-01 + Vector 25 Occ=0.000000D+00 E= 2.504722D-01 MO Center= 1.6D-01, 2.6D-01, 1.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.220638 2 C s 46 1.021916 10 C px - 50 1.024070 11 H s 52 -1.014610 12 H s - 7 -0.861616 1 C px 37 0.794418 8 H s - 24 0.747883 5 H s 6 -0.687156 1 C s - 35 -0.684634 7 H s 32 -0.633375 6 C py + 15 1.220367 2 C s 46 1.021764 10 C px + 50 1.023811 11 H s 52 -1.014522 12 H s + 7 -0.861634 1 C px 37 0.794627 8 H s + 24 0.747951 5 H s 6 -0.687193 1 C s + 35 -0.684802 7 H s 32 -0.633424 6 C py - Vector 26 Occ=0.000000D+00 E= 2.553260D-01 + Vector 26 Occ=0.000000D+00 E= 2.553300D-01 MO Center= -5.6D-02, -4.0D-01, 3.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.562242 2 C s 35 1.033605 7 H s - 6 -1.004698 1 C s 45 -0.855896 10 C s - 8 -0.846629 1 C py 30 -0.766241 6 C s - 7 -0.741915 1 C px 47 0.723660 10 C py - 31 0.692642 6 C px 16 -0.604968 2 C px + 15 2.562441 2 C s 35 1.033592 7 H s + 6 -1.004665 1 C s 45 -0.855990 10 C s + 8 -0.846599 1 C py 30 -0.766400 6 C s + 7 -0.741941 1 C px 47 0.723812 10 C py + 31 0.692551 6 C px 16 -0.604960 2 C px Vector 27 Occ=0.000000D+00 E= 3.636980D-01 MO Center= 3.6D-01, 2.9D-01, -2.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.825560 2 C px 15 1.755121 2 C s - 17 1.684126 2 C py 45 -1.645461 10 C s - 47 1.638748 10 C py 32 -1.401359 6 C py - 7 1.120435 1 C px 30 -1.014011 6 C s - 6 0.958339 1 C s 35 -0.894615 7 H s + 16 1.825352 2 C px 15 1.754768 2 C s + 17 1.684412 2 C py 45 -1.645504 10 C s + 47 1.638807 10 C py 32 -1.401341 6 C py + 7 1.120534 1 C px 30 -1.013706 6 C s + 6 0.958396 1 C s 35 -0.894734 7 H s - Vector 28 Occ=0.000000D+00 E= 4.172517D-01 + Vector 28 Occ=0.000000D+00 E= 4.172624D-01 MO Center= 8.2D-01, -2.5D-01, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.291639 6 C s 31 -2.231972 6 C px - 16 -2.057239 2 C px 17 2.056794 2 C py - 15 -1.167260 2 C s 47 1.168464 10 C py - 45 -1.026882 10 C s 46 0.841462 10 C px - 8 -0.827009 1 C py 52 -0.821618 12 H s + 30 2.291976 6 C s 31 -2.232149 6 C px + 16 -2.057585 2 C px 17 2.056556 2 C py + 15 -1.167873 2 C s 47 1.168170 10 C py + 45 -1.026600 10 C s 46 0.841469 10 C px + 8 -0.827045 1 C py 52 -0.821556 12 H s - Vector 29 Occ=0.000000D+00 E= 6.469680D-01 - MO Center= -4.6D-01, -9.2D-02, -1.0D-02, r^2= 3.4D+00 + Vector 29 Occ=0.000000D+00 E= 6.469649D-01 + MO Center= -4.6D-01, -9.2D-02, -1.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.626982 1 C py 4 -0.464341 1 C py - 46 -0.426232 10 C px 23 0.390213 5 H s - 27 -0.373752 6 C px 31 0.351092 6 C px - 43 0.349591 10 C py 42 0.341875 10 C px - 21 -0.337097 4 H s 47 -0.333806 10 C py + 8 0.626949 1 C py 4 -0.464347 1 C py + 46 -0.426291 10 C px 23 0.390205 5 H s + 27 -0.373702 6 C px 31 0.351022 6 C px + 43 0.349622 10 C py 42 0.341922 10 C px + 21 -0.337077 4 H s 47 -0.333870 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.710114D-01 + MO Center= -3.9D-01, -4.0D-01, -4.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.872010 1 C px 3 -0.618216 1 C px + 32 -0.579032 6 C py 46 -0.545357 10 C px + 9 -0.524197 1 C pz 16 0.438675 2 C px + 47 0.424927 10 C py 39 0.390903 9 H s + 28 0.346665 6 C py 6 0.313650 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.097893D-01 + MO Center= -5.3D-01, -3.1D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.769836 1 C px 8 0.640231 1 C py + 15 -0.609902 2 C s 9 0.578486 1 C pz + 3 -0.486671 1 C px 16 0.428289 2 C px + 19 0.381456 3 H s 4 -0.366698 1 C py + 44 -0.366520 10 C pz 14 -0.346572 2 C pz + + Vector 32 Occ=0.000000D+00 E= 7.413683D-01 + MO Center= 1.1D-01, 2.6D-01, -1.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.863620 9 H s 47 0.831815 10 C py + 16 -0.497478 2 C px 14 -0.484987 2 C pz + 43 -0.486222 10 C py 9 0.450589 1 C pz + 18 0.450132 2 C pz 15 0.411035 2 C s + 31 0.380672 6 C px 38 -0.368794 9 H s + + Vector 33 Occ=0.000000D+00 E= 7.721453D-01 + MO Center= 1.8D-01, 5.0D-01, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.785385 10 C pz 44 0.746102 10 C pz + 39 -0.728871 9 H s 9 0.720521 1 C pz + 38 0.446650 9 H s 18 -0.439602 2 C pz + 36 0.325470 8 H s 19 0.304152 3 H s + 31 -0.284629 6 C px 5 -0.280385 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.933488D-01 + MO Center= 5.9D-01, -1.2D-01, 2.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.723338 1 C pz 28 0.545695 6 C py + 29 0.529973 6 C pz 16 -0.514576 2 C px + 32 -0.516440 6 C py 48 0.466206 10 C pz + 18 -0.430400 2 C pz 33 -0.429688 6 C pz + 44 -0.419240 10 C pz 30 0.316771 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.018148D-01 + MO Center= 7.9D-01, 7.7D-02, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.982105 2 C pz 33 -0.958525 6 C pz + 29 0.686820 6 C pz 48 -0.647362 10 C pz + 47 -0.601710 10 C py 14 -0.445168 2 C pz + 44 0.435958 10 C pz 15 -0.429941 2 C s + 16 0.381789 2 C px 43 0.324856 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.434875D-01 + MO Center= 4.4D-01, 1.1D-01, 2.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.055781 2 C py 47 0.953514 10 C py + 18 -0.629784 2 C pz 13 -0.601292 2 C py + 34 0.502710 7 H s 31 -0.474696 6 C px + 7 0.407695 1 C px 49 -0.387205 11 H s + 33 -0.376075 6 C pz 43 -0.365696 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.581586D-01 + MO Center= 1.9D-01, -3.5D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.170807 2 C px 7 0.787621 1 C px + 12 -0.732684 2 C px 31 0.675650 6 C px + 18 -0.500248 2 C pz 8 0.437624 1 C py + 27 -0.436636 6 C px 36 -0.438271 8 H s + 33 0.322926 6 C pz 17 0.315021 2 C py + + Vector 38 Occ=0.000000D+00 E= 9.241817D-01 + MO Center= -2.8D-01, -1.1D-01, -1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.644991 2 C py 8 -1.276808 1 C py + 30 0.840099 6 C s 45 -0.838127 10 C s + 22 0.744318 4 H s 7 0.639068 1 C px + 39 -0.620351 9 H s 50 0.566000 11 H s + 4 0.550932 1 C py 38 0.515132 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.535949D-01 + MO Center= -1.5D-01, -2.7D-01, -1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.426753 2 C px 8 1.185262 1 C py + 30 -1.108566 6 C s 17 -0.995279 2 C py + 24 0.794014 5 H s 46 -0.763308 10 C px + 45 0.754810 10 C s 7 -0.684424 1 C px + 22 -0.591328 4 H s 39 -0.582352 9 H s + + Vector 40 Occ=0.000000D+00 E= 1.002994D+00 + MO Center= 1.7D-02, 1.6D-01, -1.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.316897 10 C px 9 -1.030500 1 C pz + 52 -0.953870 12 H s 16 -0.883073 2 C px + 20 -0.805573 3 H s 50 0.769580 11 H s + 6 -0.708047 1 C s 37 -0.701659 8 H s + 18 0.665926 2 C pz 42 -0.653557 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.043304D+00 + MO Center= -4.5D-01, -2.2D-02, -2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.176893 10 C px 20 1.012950 3 H s + 50 0.970638 11 H s 16 -0.804387 2 C px + 32 0.735285 6 C py 6 -0.698580 1 C s + 19 -0.664456 3 H s 17 -0.644443 2 C py + 35 0.577104 7 H s 9 0.573612 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.067372D+00 + MO Center= -1.2D-01, -3.3D-01, 3.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.252849 6 C py 35 1.085710 7 H s + 22 1.061094 4 H s 37 -0.918493 8 H s + 31 0.679205 6 C px 46 -0.655183 10 C px + 21 -0.636632 4 H s 50 -0.638269 11 H s + 17 -0.622835 2 C py 8 -0.584410 1 C py + + Vector 43 Occ=0.000000D+00 E= 1.083552D+00 + MO Center= -1.5D-01, -4.0D-01, 1.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.863468 8 H s 46 0.805350 10 C px + 20 -0.686332 3 H s 35 -0.683447 7 H s + 21 -0.614236 4 H s 18 -0.575609 2 C pz + 24 0.566926 5 H s 31 -0.556440 6 C px + 33 0.548662 6 C pz 52 -0.540411 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.091359D+00 + MO Center= -8.1D-01, -9.0D-01, 3.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.970493 5 H s 24 -0.856207 5 H s + 32 -0.766840 6 C py 46 0.587358 10 C px + 31 -0.533696 6 C px 21 -0.527424 4 H s + 30 -0.422440 6 C s 37 0.416124 8 H s + 16 0.390289 2 C px 18 0.367796 2 C pz + + Vector 45 Occ=0.000000D+00 E= 1.133843D+00 + MO Center= 1.0D+00, 7.6D-01, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.421740 2 C py 47 1.334657 10 C py + 52 -1.030790 12 H s 31 -0.915207 6 C px + 51 0.817719 12 H s 37 0.810830 8 H s + 50 -0.709430 11 H s 35 0.687555 7 H s + 32 0.656604 6 C py 36 -0.569385 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.144840D+00 + MO Center= -4.5D-01, -2.7D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.870046 2 C px 24 0.842196 5 H s + 7 0.821617 1 C px 17 0.763759 2 C py + 22 0.700689 4 H s 9 -0.632136 1 C pz + 35 -0.595344 7 H s 47 0.551873 10 C py + 32 -0.546928 6 C py 31 0.526596 6 C px + + Vector 47 Occ=0.000000D+00 E= 1.218077D+00 + MO Center= 1.1D-01, 2.7D-01, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.592326 2 C px 17 -1.969737 2 C py + 30 -1.847278 6 C s 46 -1.470786 10 C px + 31 1.350062 6 C px 45 1.079015 10 C s + 18 0.783714 2 C pz 49 -0.653063 11 H s + 6 0.618365 1 C s 34 0.599005 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.472659D+00 + MO Center= 3.0D-01, -3.8D-01, -1.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.745587 2 C px 17 2.304205 2 C py + 45 -1.779225 10 C s 32 -1.584607 6 C py + 6 1.392467 1 C s 31 -0.920174 6 C px + 46 -0.921382 10 C px 30 -0.856517 6 C s + 18 -0.843275 2 C pz 7 0.834333 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.509835D+00 + MO Center= 5.7D-01, -1.9D-01, 7.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.330285 6 C s 6 1.606351 1 C s + 26 -1.273210 6 C s 18 -1.010978 2 C pz + 41 -0.895638 10 C s 17 0.862250 2 C py + 35 -0.748456 7 H s 45 0.749118 10 C s + 2 -0.646705 1 C s 33 0.512910 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.661697D+00 + MO Center= 5.3D-01, 6.4D-01, -3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.691944 10 C s 30 -2.556749 6 C s + 17 -1.671666 2 C py 41 -1.586050 10 C s + 26 1.109846 6 C s 16 0.858644 2 C px + 15 -0.737934 2 C s 47 -0.680504 10 C py + 31 0.592316 6 C px 52 -0.567271 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.878011D+00 + MO Center= -3.5D-01, -3.6D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.119904 1 C s 30 -2.752607 6 C s + 16 2.616607 2 C px 45 -2.484617 10 C s + 15 2.166502 2 C s 2 -1.582520 1 C s + 17 1.412861 2 C py 32 -1.098169 6 C py + 26 0.805447 6 C s 11 -0.746655 2 C s + + Vector 52 Occ=0.000000D+00 E= 2.106593D+00 + MO Center= -1.7D-01, -2.8D-01, -1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.225685 2 C s 6 -3.112331 1 C s + 30 -2.078844 6 C s 11 -1.851680 2 C s + 45 -1.182737 10 C s 2 1.138051 1 C s + 7 -0.670252 1 C px 32 -0.613474 6 C py + 38 -0.536969 9 H s 31 0.515868 6 C px center of mass -------------- - x = 0.10722029 y = -0.12888692 z = 0.04500216 + x = 0.10722425 y = -0.12889472 z = 0.04498457 moments of inertia (a.u.) ------------------ - 193.744353319522 -16.198191777456 -6.498466027115 - -16.198191777456 224.253423780379 47.444269009539 - -6.498466027115 47.444269009539 359.230435510806 + 193.743060455464 -16.198543650662 -6.499411615109 + -16.198543650662 224.253227770992 47.444938990927 + -6.499411615109 47.444938990927 359.227792940119 Multipole analysis of the density --------------------------------- @@ -33953,19 +54000,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.383532 -1.535924 -1.535924 2.688315 - 1 0 1 0 -0.056432 2.189228 2.189228 -4.434888 - 1 0 0 1 -0.086087 -0.608430 -0.608430 1.130774 + 1 1 0 0 -0.383108 -1.535762 -1.535762 2.688417 + 1 0 1 0 -0.057240 2.188924 2.188924 -4.435087 + 1 0 0 1 -0.085958 -0.608142 -0.608142 1.130325 - 2 2 0 0 -19.830557 -73.169933 -73.169933 126.509309 - 2 1 1 0 0.995341 -5.194967 -5.194967 11.385276 - 2 1 0 1 -0.523071 -1.957635 -1.957635 3.392199 - 2 0 2 0 -20.473428 -63.210912 -63.210912 105.948397 - 2 0 1 1 0.402599 14.677395 14.677395 -28.952191 - 2 0 0 2 -20.650640 -21.866734 -21.866734 23.082829 + 2 2 0 0 -19.829600 -73.169212 -73.169212 126.508824 + 2 1 1 0 0.994648 -5.195389 -5.195389 11.385426 + 2 1 0 1 -0.523101 -1.957854 -1.957854 3.392606 + 2 0 2 0 -20.474204 -63.210833 -63.210833 105.947462 + 2 0 1 1 0.403299 14.677795 14.677795 -28.952291 + 2 0 0 2 -20.650471 -21.866689 -21.866689 23.082908 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -33986,28 +54094,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.338370 -1.423378 0.300121 0.000143 0.000644 -0.004821 - 2 C 0.207716 -0.112010 0.099060 -0.010837 0.032230 -0.006167 - 3 H -2.861497 -2.213411 -1.519871 0.002986 0.002127 0.005203 - 4 H -3.828956 -0.129572 0.864258 0.002494 -0.005359 -0.002271 - 5 H -2.259800 -2.957800 1.653400 -0.001359 0.005058 -0.004678 - 6 C 2.417060 -1.363237 0.599733 -0.012562 0.006928 -0.022628 - 7 H 2.434674 -2.923222 1.876437 -0.000301 0.019386 0.005175 - 8 H 4.159293 -0.304489 0.422212 -0.003536 0.000920 -0.001430 - 9 H 0.861360 -0.140759 -2.581742 0.021965 -0.048294 -0.021824 - 10 C 0.268216 2.435646 -0.766543 -0.006434 -0.015205 0.036523 - 11 H -1.255529 3.685384 -0.200827 0.008831 0.002106 0.018041 - 12 H 2.111035 3.326861 -0.777320 -0.001390 -0.000539 -0.001124 + 1 C -2.338361 -1.423383 0.300105 0.000143 0.000643 -0.004820 + 2 C 0.207735 -0.112051 0.099008 -0.010836 0.032228 -0.006168 + 3 H -2.861502 -2.213408 -1.519876 0.002989 0.002127 0.005203 + 4 H -3.828948 -0.129561 0.864264 0.002492 -0.005359 -0.002269 + 5 H -2.259791 -2.957793 1.653395 -0.001357 0.005056 -0.004677 + 6 C 2.417060 -1.363213 0.599753 -0.012559 0.006923 -0.022634 + 7 H 2.434660 -2.923202 1.876422 -0.000302 0.019388 0.005182 + 8 H 4.159274 -0.304485 0.422213 -0.003539 0.000918 -0.001429 + 9 H 0.861352 -0.140771 -2.581692 0.021959 -0.048284 -0.021826 + 10 C 0.268208 2.435627 -0.766585 -0.006428 -0.015201 0.036532 + 11 H -1.255532 3.685396 -0.200772 0.008829 0.002103 0.018032 + 12 H 2.111046 3.326856 -0.777317 -0.001389 -0.000541 -0.001126 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.19645517757206 + neb: final energy -156.19645701183777 neb: running bead 7 NWChem DFT Module @@ -34017,6 +54125,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -34033,9 +54151,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -34064,7 +54182,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -34076,315 +54194,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 224.3 - Time prior to 1st pass: 224.3 + Time after variat. SCF: 39.8 + Time prior to 1st pass: 39.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.954D+05 #integrals = 8.915D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2600684268 -2.77D+02 8.01D-04 9.27D-04 224.9 - d= 0,ls=0.0,diis 2 -156.2602773979 -2.09D-04 1.80D-04 2.49D-05 225.3 - d= 0,ls=0.0,diis 3 -156.2602771166 2.81D-07 1.03D-04 3.68D-05 225.6 - d= 0,ls=0.0,diis 4 -156.2602815566 -4.44D-06 3.42D-05 1.85D-06 225.9 - d= 0,ls=0.0,diis 5 -156.2602817987 -2.42D-07 9.67D-06 3.74D-07 226.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2602818466 -4.78D-08 2.46D-06 9.22D-09 226.6 - d= 0,ls=0.0,diis 7 -156.2602818480 -1.49D-09 1.70D-06 1.58D-09 226.9 + d= 0,ls=0.0,diis 1 -156.2600671330 -2.77D+02 8.01D-04 9.27D-04 39.9 + d= 0,ls=0.0,diis 2 -156.2602760156 -2.09D-04 1.83D-04 2.60D-05 39.9 + d= 0,ls=0.0,diis 3 -156.2602754274 5.88D-07 1.07D-04 4.01D-05 40.0 + d= 0,ls=0.0,diis 4 -156.2602803035 -4.88D-06 3.44D-05 1.88D-06 40.0 + d= 0,ls=0.0,diis 5 -156.2602805494 -2.46D-07 9.74D-06 3.79D-07 40.0 - Total DFT energy = -156.260281848047 - One electron energy = -448.034252051582 - Coulomb energy = 195.250006577944 - Exchange-Corr. energy = -24.563751415410 - Nuclear repulsion energy = 121.087715041000 + Total DFT energy = -156.260280549431 + One electron energy = -448.034185019309 + Coulomb energy = 195.249868643185 + Exchange-Corr. energy = -24.563733982814 + Nuclear repulsion energy = 121.087769809507 - Numeric. integr. density = 32.000030486926 + Numeric. integr. density = 32.000030493921 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008065D+01 + Vector 1 Occ=2.000000D+00 E=-1.013671D+01 + MO Center= 1.3D-01, -2.7D-02, 7.8D-02, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.961091 2 C s 40 -0.220599 10 C s + 11 0.109918 2 C s 15 -0.102409 2 C s + 45 0.036110 10 C s 30 0.030743 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.013562D+01 + MO Center= 1.6D-01, 1.2D+00, -4.7D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.960978 10 C s 10 0.220806 2 C s + 41 0.107135 10 C s 45 -0.077564 10 C s + 11 0.025267 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011602D+01 + MO Center= -1.2D+00, -7.7D-01, 1.7D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986071 1 C s 2 0.112662 1 C s + 6 -0.095462 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008064D+01 MO Center= 1.3D+00, -7.1D-01, 4.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985491 6 C s + 25 0.985491 6 C s 26 0.107210 6 C s + 30 -0.082735 6 C s - Vector 5 Occ=2.000000D+00 E=-8.296436D-01 + Vector 5 Occ=2.000000D+00 E=-8.296485D-01 MO Center= 1.1D-01, 2.1D-02, -5.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.393367 2 C s 45 0.231858 10 C s - 6 0.189941 1 C s 10 -0.169785 2 C s - 11 0.167039 2 C s + 15 0.393372 2 C s 45 0.231857 10 C s + 6 0.189943 1 C s 10 -0.169785 2 C s + 11 0.167039 2 C s 30 0.147849 6 C s + 40 -0.109490 10 C s 41 0.109602 10 C s + 26 0.098445 6 C s 2 0.089761 1 C s - Vector 6 Occ=2.000000D+00 E=-6.997373D-01 + Vector 6 Occ=2.000000D+00 E=-6.997408D-01 MO Center= -7.4D-01, -3.5D-01, 4.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.557323 1 C s 45 -0.292672 10 C s + 6 0.557324 1 C s 45 -0.292673 10 C s 1 -0.183091 1 C s 2 0.173397 1 C s + 12 -0.127010 2 C px 23 0.109883 5 H s + 19 0.106132 3 H s 21 0.105103 4 H s + 40 0.100170 10 C s 13 -0.098539 2 C py - Vector 7 Occ=2.000000D+00 E=-6.695565D-01 + Vector 7 Occ=2.000000D+00 E=-6.695562D-01 MO Center= 6.2D-01, -1.1D-02, 1.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.415832 6 C s 45 -0.379118 10 C s - 26 0.172544 6 C s 25 -0.166921 6 C s + 30 0.415822 6 C s 45 -0.379117 10 C s + 26 0.172544 6 C s 25 -0.166922 6 C s + 13 -0.146707 2 C py 12 0.140650 2 C px + 40 0.126914 10 C s 41 -0.125029 10 C s + 34 0.106028 7 H s 6 -0.093794 1 C s - Vector 8 Occ=2.000000D+00 E=-5.261828D-01 + Vector 8 Occ=2.000000D+00 E=-5.261832D-01 MO Center= 2.9D-01, 2.5D-01, 1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.463516 2 C s 45 -0.287811 10 C s - 30 -0.263540 6 C s 43 -0.211037 10 C py - 6 -0.176193 1 C s + 15 0.463509 2 C s 45 -0.287819 10 C s + 30 -0.263533 6 C s 43 -0.211040 10 C py + 6 -0.176198 1 C s 3 0.131216 1 C px + 27 -0.127945 6 C px 51 -0.126405 12 H s + 49 -0.115982 11 H s 10 -0.113459 2 C s - Vector 9 Occ=2.000000D+00 E=-4.710229D-01 + Vector 9 Occ=2.000000D+00 E=-4.710260D-01 MO Center= -9.0D-02, 1.1D-01, -1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.162968 10 C px 3 0.159824 1 C px - 49 0.150720 11 H s + 42 -0.162956 10 C px 3 0.159826 1 C px + 49 0.150717 11 H s 14 0.137776 2 C pz + 43 0.138004 10 C py 12 -0.130975 2 C px + 16 -0.126487 2 C px 6 -0.124819 1 C s + 19 -0.123870 3 H s 15 0.118261 2 C s - Vector 10 Occ=2.000000D+00 E=-4.492957D-01 + Vector 10 Occ=2.000000D+00 E=-4.492952D-01 MO Center= 2.7D-01, -1.5D-01, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.216335 6 C px 30 0.196532 6 C s - 4 0.191532 1 C py 42 -0.175945 10 C px + 27 0.216330 6 C px 30 0.196554 6 C s + 4 0.191538 1 C py 42 -0.175949 10 C px + 12 -0.149980 2 C px 13 0.144923 2 C py + 51 -0.139920 12 H s 8 0.134152 1 C py + 23 -0.133095 5 H s 46 -0.123868 10 C px - Vector 11 Occ=2.000000D+00 E=-4.287051D-01 + Vector 11 Occ=2.000000D+00 E=-4.287085D-01 MO Center= -4.0D-01, -4.3D-01, 9.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.216834 1 C pz 28 0.190184 6 C py - 9 0.167814 1 C pz 21 0.162257 4 H s + 5 0.216827 1 C pz 28 0.190188 6 C py + 9 0.167811 1 C pz 21 0.162257 4 H s + 22 0.137729 4 H s 3 -0.132315 1 C px + 19 -0.130625 3 H s 32 0.124698 6 C py + 34 -0.122912 7 H s 13 0.122190 2 C py - Vector 12 Occ=2.000000D+00 E=-3.878141D-01 + Vector 12 Occ=2.000000D+00 E=-3.878179D-01 MO Center= -2.6D-01, -3.4D-01, -4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.249671 1 C pz 9 0.201970 1 C pz - 28 -0.173928 6 C py 19 -0.171264 3 H s - 20 -0.159068 3 H s + 5 0.249684 1 C pz 9 0.201979 1 C pz + 28 -0.173922 6 C py 19 -0.171272 3 H s + 20 -0.159076 3 H s 43 -0.143537 10 C py + 12 -0.135324 2 C px 35 0.131652 7 H s + 47 -0.129827 10 C py 23 0.127982 5 H s - Vector 13 Occ=2.000000D+00 E=-3.726240D-01 + Vector 13 Occ=2.000000D+00 E=-3.726242D-01 MO Center= -3.0D-01, -2.4D-01, 2.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.256247 1 C py 8 0.207225 1 C py - 42 0.190255 10 C px 23 -0.186753 5 H s - 24 -0.173418 5 H s 21 0.158517 4 H s - 27 -0.154294 6 C px 22 0.150411 4 H s + 4 0.256250 1 C py 8 0.207230 1 C py + 42 0.190258 10 C px 23 -0.186749 5 H s + 24 -0.173410 5 H s 21 0.158515 4 H s + 27 -0.154291 6 C px 22 0.150409 4 H s + 46 0.139181 10 C px 51 0.136521 12 H s - Vector 14 Occ=2.000000D+00 E=-3.511452D-01 - MO Center= 2.3D-01, -3.1D-02, 6.7D-02, r^2= 3.3D+00 + Vector 14 Occ=2.000000D+00 E=-3.511476D-01 + MO Center= 2.3D-01, -3.1D-02, 6.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.253935 1 C px 12 -0.249135 2 C px - 7 0.198136 1 C px 27 0.195935 6 C px - 37 0.177882 8 H s 52 0.171160 12 H s - 42 0.167413 10 C px 16 -0.165203 2 C px - 36 0.155434 8 H s + 3 0.253929 1 C px 12 -0.249136 2 C px + 7 0.198131 1 C px 27 0.195944 6 C px + 37 0.177879 8 H s 52 0.171161 12 H s + 42 0.167427 10 C px 16 -0.165205 2 C px + 36 0.155434 8 H s 51 0.144416 12 H s - Vector 15 Occ=2.000000D+00 E=-3.306969D-01 + Vector 15 Occ=2.000000D+00 E=-3.306979D-01 MO Center= 1.4D-01, 1.8D-01, -1.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.257402 2 C py 44 0.217936 10 C pz - 39 -0.199761 9 H s 17 0.190609 2 C py - 48 0.188302 10 C pz 29 0.175941 6 C pz - 43 -0.153832 10 C py + 13 0.257414 2 C py 44 0.217920 10 C pz + 39 -0.199760 9 H s 17 0.190613 2 C py + 48 0.188287 10 C pz 29 0.175946 6 C pz + 43 -0.153857 10 C py 33 0.148809 6 C pz + 50 -0.146802 11 H s 35 0.124288 7 H s - Vector 16 Occ=2.000000D+00 E=-1.973875D-01 + Vector 16 Occ=2.000000D+00 E=-1.973885D-01 MO Center= 6.9D-01, -1.4D-01, -6.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.334879 6 C pz 18 0.300088 2 C pz - 29 0.283642 6 C pz 48 -0.270341 10 C pz - 14 0.247402 2 C pz 39 0.235493 9 H s - 44 -0.229082 10 C pz 32 0.226459 6 C py - 28 0.201927 6 C py + 33 0.334870 6 C pz 18 0.300102 2 C pz + 29 0.283636 6 C pz 48 -0.270335 10 C pz + 14 0.247413 2 C pz 39 0.235498 9 H s + 44 -0.229075 10 C pz 32 0.226459 6 C py + 28 0.201932 6 C py 15 -0.112267 2 C s - Vector 17 Occ=0.000000D+00 E= 2.068903D-02 + Vector 17 Occ=0.000000D+00 E= 2.067701D-02 MO Center= 1.5D-01, 5.2D-01, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.077814 9 H s 45 -0.704596 10 C s - 48 0.529832 10 C pz 50 0.304745 11 H s - 44 0.264354 10 C pz 20 0.262178 3 H s - 6 -0.239616 1 C s 38 0.223637 9 H s - 18 0.190661 2 C pz 15 -0.180908 2 C s + 39 1.077780 9 H s 45 -0.704674 10 C s + 48 0.529876 10 C pz 50 0.304773 11 H s + 44 0.264384 10 C pz 20 0.262083 3 H s + 6 -0.239571 1 C s 38 0.223641 9 H s + 18 0.190511 2 C pz 15 -0.180875 2 C s - Vector 18 Occ=0.000000D+00 E= 3.798222D-02 + Vector 18 Occ=0.000000D+00 E= 3.798231D-02 MO Center= 4.5D-01, -3.1D-01, 8.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.652821 2 C pz 33 -0.509823 6 C pz - 20 0.380265 3 H s 14 0.353440 2 C pz - 45 0.342782 10 C s 32 -0.303741 6 C py - 30 0.263078 6 C s 29 -0.256699 6 C pz - 50 -0.253094 11 H s 17 0.201254 2 C py + 18 0.652868 2 C pz 33 -0.509855 6 C pz + 20 0.380335 3 H s 14 0.353459 2 C pz + 45 0.342634 10 C s 32 -0.303732 6 C py + 30 0.263023 6 C s 29 -0.256701 6 C pz + 50 -0.253023 11 H s 17 0.201244 2 C py - Vector 19 Occ=0.000000D+00 E= 1.333147D-01 + Vector 19 Occ=0.000000D+00 E= 1.333154D-01 MO Center= -1.3D-02, -9.5D-02, 1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.404800 1 C s 52 -0.902767 12 H s - 24 -0.893786 5 H s 22 -0.674647 4 H s - 37 -0.675982 8 H s 45 0.665183 10 C s - 30 0.585348 6 C s 20 -0.490855 3 H s - 47 0.489716 10 C py 31 0.470098 6 C px + 6 1.404867 1 C s 52 -0.902805 12 H s + 24 -0.893760 5 H s 22 -0.674728 4 H s + 37 -0.675931 8 H s 45 0.665204 10 C s + 30 0.585265 6 C s 20 -0.490897 3 H s + 47 0.489727 10 C py 31 0.470065 6 C px - Vector 20 Occ=0.000000D+00 E= 1.624757D-01 + Vector 20 Occ=0.000000D+00 E= 1.624727D-01 MO Center= -4.3D-01, 8.5D-01, -5.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.196872 11 H s 22 0.894032 4 H s - 46 0.880608 10 C px 52 -0.810465 12 H s - 7 0.683493 1 C px 39 -0.384777 9 H s - 47 -0.383408 10 C py 48 -0.382737 10 C pz - 37 -0.342995 8 H s 24 -0.340711 5 H s + 50 1.196757 11 H s 22 0.894310 4 H s + 46 0.880573 10 C px 52 -0.810470 12 H s + 7 0.683504 1 C px 39 -0.384766 9 H s + 47 -0.383447 10 C py 48 -0.382674 10 C pz + 37 -0.342788 8 H s 24 -0.340953 5 H s - Vector 21 Occ=0.000000D+00 E= 1.711764D-01 + Vector 21 Occ=0.000000D+00 E= 1.711781D-01 MO Center= -1.4D-01, -7.5D-01, 5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.035680 5 H s 8 0.952772 1 C py - 35 0.906576 7 H s 22 -0.846422 4 H s - 37 -0.767320 8 H s 32 0.608072 6 C py - 33 -0.389948 6 C pz 52 -0.266928 12 H s - 4 0.258657 1 C py 47 0.259263 10 C py + 24 1.035623 5 H s 8 0.952731 1 C py + 35 0.906608 7 H s 22 -0.846223 4 H s + 37 -0.767323 8 H s 32 0.608045 6 C py + 33 -0.389973 6 C pz 52 -0.267102 12 H s + 4 0.258645 1 C py 47 0.259073 10 C py - Vector 22 Occ=0.000000D+00 E= 1.814488D-01 + Vector 22 Occ=0.000000D+00 E= 1.814455D-01 MO Center= -6.7D-01, 2.2D-01, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.708836 1 C s 45 -1.154579 10 C s - 20 -1.058813 3 H s 50 1.000398 11 H s - 22 -0.712908 4 H s 52 0.706103 12 H s - 47 -0.539657 10 C py 24 -0.527391 5 H s - 37 0.357943 8 H s 30 -0.347587 6 C s + 6 1.708736 1 C s 45 -1.154611 10 C s + 20 -1.058831 3 H s 50 1.000505 11 H s + 22 -0.712715 4 H s 52 0.706133 12 H s + 47 -0.539748 10 C py 24 -0.527408 5 H s + 37 0.357941 8 H s 30 -0.347451 6 C s - Vector 23 Occ=0.000000D+00 E= 2.034221D-01 - MO Center= 7.6D-01, 2.3D-03, 1.1D-01, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 2.034260D-01 + MO Center= 7.6D-01, 2.2D-03, 1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.472838 6 C s 45 -1.406120 10 C s - 37 -0.976713 8 H s 35 -0.940364 7 H s - 52 0.864219 12 H s 20 0.731962 3 H s - 15 0.632333 2 C s 50 0.621223 11 H s - 9 0.527346 1 C pz 6 -0.510476 1 C s + 30 1.471922 6 C s 45 -1.406108 10 C s + 37 -0.976263 8 H s 35 -0.939872 7 H s + 52 0.864074 12 H s 20 0.733028 3 H s + 15 0.632871 2 C s 50 0.621262 11 H s + 9 0.528332 1 C pz 6 -0.510367 1 C s - Vector 24 Occ=0.000000D+00 E= 2.099080D-01 + Vector 24 Occ=0.000000D+00 E= 2.099088D-01 MO Center= -6.6D-01, -8.5D-01, 5.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.284014 3 H s 30 -1.186188 6 C s - 9 1.170913 1 C pz 22 -0.843560 4 H s - 24 -0.808481 5 H s 37 0.639083 8 H s - 35 0.617537 7 H s 15 0.453794 2 C s - 18 -0.318140 2 C pz 5 0.304044 1 C pz + 20 1.283362 3 H s 30 -1.187448 6 C s + 9 1.170444 1 C pz 22 -0.843452 4 H s + 24 -0.808376 5 H s 37 0.640007 8 H s + 35 0.618247 7 H s 15 0.453220 2 C s + 18 -0.317814 2 C pz 5 0.303920 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.439363D-01 + Vector 25 Occ=0.000000D+00 E= 2.439388D-01 MO Center= 2.4D-01, -2.2D-01, 3.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.020551 7 H s 24 0.942780 5 H s - 52 -0.882004 12 H s 46 0.837960 10 C px - 50 0.782679 11 H s 37 0.777250 8 H s - 22 -0.719854 4 H s 7 -0.675499 1 C px - 32 -0.628291 6 C py 8 0.564212 1 C py + 35 -1.020601 7 H s 24 0.942824 5 H s + 52 -0.881971 12 H s 46 0.837963 10 C px + 50 0.782642 11 H s 37 0.777219 8 H s + 22 -0.719703 4 H s 7 -0.675650 1 C px + 32 -0.628292 6 C py 8 0.564048 1 C py - Vector 26 Occ=0.000000D+00 E= 2.606214D-01 + Vector 26 Occ=0.000000D+00 E= 2.606193D-01 MO Center= -3.7D-01, -2.2D-01, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.912375 2 C s 6 -1.196772 1 C s - 7 -1.007625 1 C px 45 -0.893830 10 C s - 47 0.871765 10 C py 30 -0.779734 6 C s - 16 -0.745141 2 C px 8 -0.737121 1 C py - 35 0.617698 7 H s 31 0.518387 6 C px + 15 2.912286 2 C s 6 -1.196620 1 C s + 7 -1.007508 1 C px 45 -0.893899 10 C s + 47 0.871833 10 C py 30 -0.779852 6 C s + 16 -0.745083 2 C px 8 -0.737162 1 C py + 35 0.617928 7 H s 31 0.518351 6 C px - Vector 27 Occ=0.000000D+00 E= 3.555452D-01 + Vector 27 Occ=0.000000D+00 E= 3.555448D-01 MO Center= 3.5D-01, 1.7D-01, -3.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.865049 2 C py 45 -1.668503 10 C s - 16 1.569255 2 C px 47 1.564334 10 C py - 32 -1.345219 6 C py 15 1.188049 2 C s - 7 1.173310 1 C px 37 1.068187 8 H s - 6 1.059399 1 C s 35 -0.988389 7 H s + 17 1.865055 2 C py 45 -1.668422 10 C s + 16 1.569187 2 C px 47 1.564288 10 C py + 32 -1.345253 6 C py 15 1.187878 2 C s + 7 1.173319 1 C px 37 1.068283 8 H s + 6 1.059396 1 C s 35 -0.988494 7 H s - Vector 28 Occ=0.000000D+00 E= 4.262781D-01 + Vector 28 Occ=0.000000D+00 E= 4.262832D-01 MO Center= 1.0D+00, -5.0D-01, 2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.794558 6 C s 16 -2.469080 2 C px - 31 -2.446326 6 C px 15 -2.001220 2 C s - 17 1.696390 2 C py 32 1.071760 6 C py - 46 0.854776 10 C px 8 -0.849914 1 C py - 18 -0.825513 2 C pz 47 0.739147 10 C py + 30 2.794587 6 C s 16 -2.469119 2 C px + 31 -2.446341 6 C px 15 -2.001331 2 C s + 17 1.696300 2 C py 32 1.071771 6 C py + 46 0.854761 10 C px 8 -0.849913 1 C py + 18 -0.825529 2 C pz 52 -0.742815 12 H s - Vector 29 Occ=0.000000D+00 E= 6.463116D-01 + Vector 29 Occ=0.000000D+00 E= 6.463106D-01 MO Center= -5.0D-01, 5.8D-02, -9.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.578717 1 C py 46 -0.494629 10 C px - 4 -0.459966 1 C py 42 0.415148 10 C px - 47 -0.393976 10 C py 23 0.380806 5 H s - 9 -0.351519 1 C pz 43 0.332571 10 C py - 27 -0.319698 6 C px 21 -0.299220 4 H s + 8 0.578715 1 C py 46 -0.494646 10 C px + 4 -0.459976 1 C py 42 0.415171 10 C px + 47 -0.393962 10 C py 23 0.380798 5 H s + 9 -0.351558 1 C pz 43 0.332562 10 C py + 27 -0.319672 6 C px 21 -0.299208 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.764616D-01 + MO Center= -4.0D-01, -4.9D-01, 1.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.929591 1 C px 3 -0.667301 1 C px + 16 0.561255 2 C px 46 -0.514070 10 C px + 32 -0.474792 6 C py 9 -0.390581 1 C pz + 6 0.361525 1 C s 15 -0.348094 2 C s + 39 0.322746 9 H s 47 0.320977 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.199412D-01 + MO Center= -2.5D-01, -1.6D-01, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652052 1 C py 7 0.617398 1 C px + 16 0.538332 2 C px 15 -0.515635 2 C s + 9 0.476903 1 C pz 48 0.457845 10 C pz + 44 -0.437760 10 C pz 3 -0.398092 1 C px + 14 -0.397171 2 C pz 47 -0.371338 10 C py + + Vector 32 Occ=0.000000D+00 E= 7.386221D-01 + MO Center= -1.4D-02, 2.9D-01, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.758275 10 C py 9 0.646348 1 C pz + 44 0.513152 10 C pz 16 -0.462752 2 C px + 48 -0.458281 10 C pz 43 -0.428897 10 C py + 29 -0.366902 6 C pz 5 -0.349605 1 C pz + 33 0.333312 6 C pz 15 0.329236 2 C s + + Vector 33 Occ=0.000000D+00 E= 7.827122D-01 + MO Center= 5.0D-01, 1.3D-01, -5.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.070946 2 C pz 39 0.979879 9 H s + 38 -0.671896 9 H s 33 -0.617954 6 C pz + 9 -0.608674 1 C pz 14 -0.468985 2 C pz + 31 0.423233 6 C px 29 0.386630 6 C pz + 45 0.340289 10 C s 7 -0.335307 1 C px + + Vector 34 Occ=0.000000D+00 E= 7.949883D-01 + MO Center= 5.7D-01, -3.1D-01, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.776917 6 C pz 29 0.728754 6 C pz + 9 0.620193 1 C pz 47 -0.554839 10 C py + 48 -0.402052 10 C pz 28 0.389171 6 C py + 32 -0.350542 6 C py 19 0.329232 3 H s + 5 -0.303780 1 C pz 39 -0.269622 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.000605D-01 + MO Center= 3.0D-01, 6.2D-01, -1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.940320 2 C px 48 -0.889804 10 C pz + 30 -0.863607 6 C s 47 -0.819873 10 C py + 44 0.712876 10 C pz 18 0.672579 2 C pz + 17 -0.561356 2 C py 9 -0.484974 1 C pz + 8 0.468346 1 C py 32 0.412622 6 C py + + Vector 36 Occ=0.000000D+00 E= 8.561680D-01 + MO Center= 1.6D-01, -2.3D-01, 2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.106920 2 C py 47 0.890693 10 C py + 18 -0.827756 2 C pz 7 0.645771 1 C px + 13 -0.591102 2 C py 34 0.495854 7 H s + 45 -0.456360 10 C s 14 0.451861 2 C pz + 8 0.387212 1 C py 16 0.373538 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.684735D-01 + MO Center= 7.0D-01, -4.0D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.829227 2 C px 7 0.697007 1 C px + 12 -0.683691 2 C px 36 -0.594572 8 H s + 31 0.574517 6 C px 27 -0.432031 6 C px + 34 -0.394208 7 H s 17 0.365211 2 C py + 33 0.341643 6 C pz 48 -0.328513 10 C pz + + Vector 38 Occ=0.000000D+00 E= 9.084470D-01 + MO Center= -3.8D-01, -8.9D-02, -1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.606340 2 C py 8 -1.305741 1 C py + 30 0.867668 6 C s 16 -0.741853 2 C px + 22 0.703653 4 H s 45 -0.699014 10 C s + 50 0.663817 11 H s 7 0.623308 1 C px + 48 -0.618792 10 C pz 39 -0.566230 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.729255D-01 + MO Center= 3.7D-01, 3.6D-01, -3.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.431051 2 C px 46 -1.211721 10 C px + 52 0.913766 12 H s 30 -0.848822 6 C s + 6 0.786656 1 C s 32 -0.670133 6 C py + 37 0.632263 8 H s 39 -0.619081 9 H s + 8 0.578889 1 C py 38 0.516309 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.938275D-01 + MO Center= -5.2D-01, -2.4D-01, -1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.145250 1 C pz 46 -0.960407 10 C px + 17 0.948022 2 C py 24 -0.907185 5 H s + 8 -0.868970 1 C py 45 -0.787797 10 C s + 20 0.781190 3 H s 7 0.673156 1 C px + 5 -0.603300 1 C pz 18 -0.598251 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.025964D+00 + MO Center= -2.3D-01, 3.6D-01, -3.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.010260 11 H s 46 0.895283 10 C px + 32 0.773446 6 C py 16 -0.670510 2 C px + 49 -0.652397 11 H s 18 -0.646535 2 C pz + 20 0.618282 3 H s 17 -0.595665 2 C py + 6 -0.542826 1 C s 35 0.512704 7 H s + + Vector 42 Occ=0.000000D+00 E= 1.061989D+00 + MO Center= -4.6D-01, -4.4D-01, 1.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.113403 4 H s 32 1.079521 6 C py + 35 0.917042 7 H s 37 -0.852919 8 H s + 20 -0.771972 3 H s 8 -0.710657 1 C py + 46 -0.635321 10 C px 21 -0.609138 4 H s + 31 0.596322 6 C px 50 -0.595427 11 H s + + Vector 43 Occ=0.000000D+00 E= 1.079770D+00 + MO Center= 3.6D-01, -5.0D-01, 3.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.105502 8 H s 35 -0.877305 7 H s + 20 -0.839536 3 H s 31 -0.703067 6 C px + 32 -0.704059 6 C py 33 0.610695 6 C pz + 19 0.559199 3 H s 52 -0.549737 12 H s + 36 -0.511305 8 H s 39 0.472717 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.092100D+00 + MO Center= -8.3D-01, -7.2D-01, 3.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.922718 5 H s 24 -0.772239 5 H s + 46 0.712518 10 C px 32 -0.648199 6 C py + 21 -0.578343 4 H s 31 -0.490244 6 C px + 22 0.446805 4 H s 17 -0.413234 2 C py + 45 0.381165 10 C s 37 0.332845 8 H s + + Vector 45 Occ=0.000000D+00 E= 1.133163D+00 + MO Center= -6.0D-01, 3.5D-01, -4.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.358851 2 C py 47 1.129112 10 C py + 52 -0.864971 12 H s 24 0.798431 5 H s + 50 -0.769143 11 H s 49 0.663530 11 H s + 46 0.642973 10 C px 30 0.583430 6 C s + 7 0.550405 1 C px 9 -0.525364 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.139958D+00 + MO Center= 6.1D-01, -1.2D-01, 1.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.987342 6 C px 35 -0.967037 7 H s + 47 -0.765376 10 C py 17 -0.742444 2 C py + 24 0.734150 5 H s 37 -0.736061 8 H s + 51 -0.676927 12 H s 52 0.663683 12 H s + 32 -0.645731 6 C py 33 0.538337 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.194760D+00 + MO Center= 2.5D-01, 3.3D-01, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.126660 2 C px 30 -1.900951 6 C s + 31 1.183973 6 C px 46 -1.098083 10 C px + 17 -0.942555 2 C py 6 0.935654 1 C s + 15 0.905060 2 C s 45 0.786713 10 C s + 18 0.750676 2 C pz 12 -0.688927 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.468041D+00 + MO Center= 3.6D-01, -4.7D-01, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.134035 2 C px 17 1.822456 2 C py + 45 -1.793260 10 C s 30 -1.732984 6 C s + 32 -1.383788 6 C py 31 -0.850153 6 C px + 26 0.826338 6 C s 7 0.808238 1 C px + 37 0.805245 8 H s 11 0.721839 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.506753D+00 + MO Center= 8.0D-01, -5.5D-01, 2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.606701 2 C py 30 2.432725 6 C s + 6 1.625820 1 C s 45 -1.517946 10 C s + 18 -1.457384 2 C pz 32 -1.336626 6 C py + 26 -1.167207 6 C s 31 -1.155444 6 C px + 35 -1.018969 7 H s 33 0.924607 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.719535D+00 + MO Center= 2.3D-01, 7.3D-01, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.687445 10 C s 15 -2.024317 2 C s + 41 -1.709630 10 C s 6 1.666351 1 C s + 30 -0.975543 6 C s 17 -0.920127 2 C py + 52 -0.678216 12 H s 47 -0.665661 10 C py + 2 -0.644181 1 C s 16 0.638764 2 C px + + Vector 51 Occ=0.000000D+00 E= 1.845441D+00 + MO Center= 1.3D-01, -2.9D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -3.445974 6 C s 15 3.415541 2 C s + 6 2.799492 1 C s 16 2.275579 2 C px + 45 -2.213210 10 C s 11 -1.210379 2 C s + 2 -1.167189 1 C s 32 -1.136886 6 C py + 26 1.030870 6 C s 17 0.935663 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.065865D+00 + MO Center= -4.5D-01, -3.2D-01, -7.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.129272 1 C s 15 -3.764633 2 C s + 30 1.614957 6 C s 2 -1.478433 1 C s + 11 1.373386 2 C s 17 1.161150 2 C py + 45 -0.935681 10 C s 7 0.851517 1 C px + 41 0.722969 10 C s 16 0.675019 2 C px center of mass -------------- - x = 0.12424817 y = -0.17013465 z = 0.06733741 + x = 0.12425367 y = -0.17013900 z = 0.06733403 moments of inertia (a.u.) ------------------ - 194.425931594009 -19.204043830081 -11.025857123402 - -19.204043830081 230.217450216974 56.532723080165 - -11.025857123402 56.532723080165 349.043311808997 + 194.426079916757 -19.203830880656 -11.026991884646 + -19.203830880656 230.217649454406 56.532839774434 + -11.026991884646 56.532839774434 349.042878098465 Multipole analysis of the density --------------------------------- @@ -34393,19 +54769,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.279439 -1.700993 -1.700993 3.122546 - 1 0 1 0 0.098702 2.792727 2.792727 -5.486752 - 1 0 0 1 -0.038040 -0.869194 -0.869194 1.700348 + 1 1 0 0 -0.279348 -1.701017 -1.701017 3.122686 + 1 0 1 0 0.098671 2.792767 2.792767 -5.486863 + 1 0 0 1 -0.037888 -0.869075 -0.869075 1.700262 - 2 2 0 0 -19.596774 -72.314868 -72.314868 125.032962 - 2 1 1 0 0.719369 -6.159442 -6.159442 13.038253 - 2 1 0 1 -0.349064 -3.313193 -3.313193 6.277323 - 2 0 2 0 -19.622054 -60.943858 -60.943858 102.265663 - 2 0 1 1 0.214282 17.539057 17.539057 -34.863833 - 2 0 0 2 -21.096932 -24.639791 -24.639791 28.182649 + 2 2 0 0 -19.596498 -72.314643 -72.314643 125.032787 + 2 1 1 0 0.719174 -6.159469 -6.159469 13.038113 + 2 1 0 1 -0.348964 -3.313422 -3.313422 6.277881 + 2 0 2 0 -19.621627 -60.943570 -60.943570 102.265514 + 2 0 1 1 0.214213 17.538983 17.538983 -34.863754 + 2 0 0 2 -21.097133 -24.639967 -24.639967 28.182802 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -34426,28 +54863,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.313214 -1.460553 0.317832 -0.001421 0.000011 -0.007049 - 2 C 0.238171 -0.175771 0.205402 -0.009826 0.027698 -0.046626 - 3 H -2.873812 -2.177574 -1.530303 0.000144 0.000346 0.005462 - 4 H -3.787290 -0.171110 0.942198 0.003261 -0.004338 -0.002498 - 5 H -2.236976 -3.043433 1.611553 0.000590 0.006588 -0.004490 - 6 C 2.407767 -1.340862 0.766609 -0.003338 -0.001606 -0.025410 - 7 H 2.419443 -2.959390 1.966152 -0.002420 0.019713 0.003839 - 8 H 4.171601 -0.319132 0.562642 -0.002980 0.001260 -0.001104 - 9 H 0.615413 0.360971 -2.751799 0.026321 -0.086355 -0.001016 - 10 C 0.308745 2.303833 -0.943557 -0.014387 0.021930 0.052600 - 11 H -1.179218 3.622978 -0.288515 0.004193 0.011078 0.027702 - 12 H 2.144574 3.240057 -0.889296 -0.000137 0.003675 -0.001408 + 1 C -2.313204 -1.460558 0.317821 -0.001419 0.000009 -0.007051 + 2 C 0.238185 -0.175793 0.205380 -0.009823 0.027691 -0.046628 + 3 H -2.873819 -2.177573 -1.530312 0.000145 0.000347 0.005463 + 4 H -3.787283 -0.171102 0.942203 0.003258 -0.004337 -0.002496 + 5 H -2.236970 -3.043429 1.611546 0.000590 0.006589 -0.004489 + 6 C 2.407778 -1.340855 0.766633 -0.003334 -0.001606 -0.025406 + 7 H 2.419432 -2.959376 1.966140 -0.002421 0.019718 0.003837 + 8 H 4.171584 -0.319128 0.562647 -0.002984 0.001257 -0.001104 + 9 H 0.615401 0.360963 -2.751795 0.026319 -0.086348 -0.001011 + 10 C 0.308738 2.303831 -0.943565 -0.014385 0.021921 0.052589 + 11 H -1.179217 3.622984 -0.288476 0.004191 0.011082 0.027703 + 12 H 2.144577 3.240049 -0.889303 -0.000136 0.003677 -0.001406 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.26028184804719 + neb: final energy -156.26028054943083 neb: running bead 8 NWChem DFT Module @@ -34457,6 +54894,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -34473,9 +54920,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -34504,7 +54951,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -34516,314 +54963,574 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 227.6 - Time prior to 1st pass: 227.6 + Time after variat. SCF: 40.3 + Time prior to 1st pass: 40.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.891D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3263276735 -2.77D+02 7.29D-04 1.04D-03 228.4 - d= 0,ls=0.0,diis 2 -156.3265333214 -2.06D-04 1.88D-04 3.67D-05 228.8 - d= 0,ls=0.0,diis 3 -156.3265342613 -9.40D-07 8.66D-05 3.69D-05 229.1 - d= 0,ls=0.0,diis 4 -156.3265388113 -4.55D-06 2.00D-05 5.39D-07 229.4 - d= 0,ls=0.0,diis 5 -156.3265388615 -5.02D-08 7.95D-06 2.64D-07 229.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3265388960 -3.45D-08 1.67D-06 5.97D-09 230.0 - d= 0,ls=0.0,diis 7 -156.3265388970 -9.43D-10 5.94D-07 2.08D-10 230.3 + d= 0,ls=0.0,diis 1 -156.3263258163 -2.77D+02 7.30D-04 1.04D-03 40.4 + d= 0,ls=0.0,diis 2 -156.3265315050 -2.06D-04 1.88D-04 3.71D-05 40.4 + d= 0,ls=0.0,diis 3 -156.3265324184 -9.13D-07 8.71D-05 3.74D-05 40.4 + d= 0,ls=0.0,diis 4 -156.3265370343 -4.62D-06 2.00D-05 5.32D-07 40.5 + d= 0,ls=0.0,diis 5 -156.3265370831 -4.88D-08 7.97D-06 2.67D-07 40.5 - Total DFT energy = -156.326538896963 - One electron energy = -447.779799556345 - Coulomb energy = 195.155794640521 - Exchange-Corr. energy = -24.599554990237 - Nuclear repulsion energy = 120.897021009098 + Total DFT energy = -156.326537083098 + One electron energy = -447.780704185391 + Coulomb energy = 195.156708614960 + Exchange-Corr. energy = -24.599590871056 + Nuclear repulsion energy = 120.897049358389 - Numeric. integr. density = 31.999976605603 + Numeric. integr. density = 31.999976611764 - Total iterative time = 2.7s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008944D+01 + Vector 1 Occ=2.000000D+00 E=-1.012720D+01 + MO Center= 1.4D-01, -1.2D-01, 1.2D-01, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.984351 2 C s 11 0.111020 2 C s + 15 -0.098670 2 C s 40 -0.051642 10 C s + 30 0.033095 6 C s 1 -0.026969 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.012214D+01 + MO Center= 1.8D-01, 1.2D+00, -5.7D-01, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.984457 10 C s 41 0.111770 10 C s + 45 -0.090618 10 C s 10 0.050933 2 C s + 1 -0.032502 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011347D+01 + MO Center= -1.2D+00, -7.9D-01, 1.7D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985441 1 C s 2 0.112544 1 C s + 6 -0.095236 1 C s 40 0.030379 10 C s + 10 0.028201 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.008945D+01 MO Center= 1.3D+00, -7.0D-01, 4.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985391 6 C s + 25 0.985391 6 C s 26 0.106938 6 C s + 30 -0.082510 6 C s 15 0.025291 2 C s - Vector 5 Occ=2.000000D+00 E=-8.197570D-01 + Vector 5 Occ=2.000000D+00 E=-8.197564D-01 MO Center= 1.2D-01, -2.2D-02, -2.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.352454 2 C s 45 0.255603 10 C s - 6 0.203150 1 C s 30 0.171982 6 C s + 15 0.352454 2 C s 45 0.255596 10 C s + 6 0.203152 1 C s 30 0.171987 6 C s 11 0.168901 2 C s 10 -0.165458 2 C s + 40 -0.109718 10 C s 41 0.107924 10 C s + 26 0.104568 6 C s 25 -0.094333 6 C s - Vector 6 Occ=2.000000D+00 E=-6.961368D-01 + Vector 6 Occ=2.000000D+00 E=-6.961361D-01 MO Center= -6.8D-01, -2.7D-01, -6.5D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.545870 1 C s 45 -0.345477 10 C s - 1 -0.178035 1 C s 2 0.168126 1 C s + 6 0.545874 1 C s 45 -0.345463 10 C s + 1 -0.178037 1 C s 2 0.168127 1 C s + 12 -0.115777 2 C px 40 0.113288 10 C s + 23 0.107524 5 H s 41 -0.106521 10 C s + 19 0.102091 3 H s 21 0.101608 4 H s - Vector 7 Occ=2.000000D+00 E=-6.750366D-01 + Vector 7 Occ=2.000000D+00 E=-6.750368D-01 MO Center= 6.1D-01, -8.5D-02, 1.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.419177 6 C s 45 -0.368629 10 C s - 26 0.175499 6 C s 25 -0.168270 6 C s + 30 0.419173 6 C s 45 -0.368642 10 C s + 26 0.175498 6 C s 25 -0.168268 6 C s + 12 0.145737 2 C px 6 -0.138208 1 C s + 13 -0.125550 2 C py 40 0.120999 10 C s + 41 -0.116981 10 C s 34 0.104539 7 H s - Vector 8 Occ=2.000000D+00 E=-5.191336D-01 + Vector 8 Occ=2.000000D+00 E=-5.191324D-01 MO Center= 3.5D-01, 6.0D-03, 1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468347 2 C s 30 -0.258727 6 C s - 45 -0.250792 10 C s 6 -0.182711 1 C s - 43 -0.182822 10 C py 27 -0.162446 6 C px + 15 0.468346 2 C s 30 -0.258728 6 C s + 45 -0.250793 10 C s 6 -0.182711 1 C s + 43 -0.182816 10 C py 27 -0.162449 6 C px + 3 0.148645 1 C px 10 -0.125319 2 C s + 11 0.124092 2 C s 36 -0.117638 8 H s - Vector 9 Occ=2.000000D+00 E=-4.635167D-01 + Vector 9 Occ=2.000000D+00 E=-4.635155D-01 MO Center= -1.5D-02, 2.5D-01, -1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.195285 10 C py 49 0.166047 11 H s + 43 0.195282 10 C py 49 0.166049 11 H s + 14 0.146348 2 C pz 47 0.133549 10 C py + 3 0.128207 1 C px 5 0.126371 1 C pz + 50 0.124269 11 H s 27 -0.123182 6 C px + 19 -0.120182 3 H s 42 -0.117735 10 C px - Vector 10 Occ=2.000000D+00 E=-4.476675D-01 + Vector 10 Occ=2.000000D+00 E=-4.476671D-01 MO Center= 2.8D-01, -1.7D-01, 1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.194173 1 C py 27 0.194277 6 C px - 42 -0.194656 10 C px 12 -0.192968 2 C px - 30 0.173405 6 C s + 4 0.194175 1 C py 27 0.194278 6 C px + 42 -0.194653 10 C px 12 -0.192967 2 C px + 30 0.173404 6 C s 16 -0.144269 2 C px + 51 -0.143156 12 H s 46 -0.140954 10 C px + 23 -0.137298 5 H s 8 0.134886 1 C py - Vector 11 Occ=2.000000D+00 E=-4.343459D-01 - MO Center= 2.5D-03, -3.0D-01, 9.3D-02, r^2= 3.2D+00 + Vector 11 Occ=2.000000D+00 E=-4.343463D-01 + MO Center= 2.4D-03, -3.0D-01, 9.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.218289 6 C py 44 0.171397 10 C pz - 21 0.153668 4 H s + 28 0.218289 6 C py 44 0.171394 10 C pz + 21 0.153670 4 H s 3 -0.145129 1 C px + 13 0.141982 2 C py 32 0.142008 6 C py + 34 -0.141460 7 H s 22 0.131078 4 H s + 39 -0.130831 9 H s 4 0.129829 1 C py - Vector 12 Occ=2.000000D+00 E=-3.939571D-01 + Vector 12 Occ=2.000000D+00 E=-3.939562D-01 MO Center= -7.6D-01, -3.1D-01, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.305151 1 C pz 9 0.243249 1 C pz - 19 -0.209726 3 H s 20 -0.192668 3 H s + 5 0.305148 1 C pz 9 0.243248 1 C pz + 19 -0.209725 3 H s 20 -0.192671 3 H s + 43 -0.140080 10 C py 44 -0.128347 10 C pz + 47 -0.126868 10 C py 49 -0.126424 11 H s + 38 0.117932 9 H s 48 -0.108924 10 C pz - Vector 13 Occ=2.000000D+00 E=-3.710928D-01 + Vector 13 Occ=2.000000D+00 E=-3.710926D-01 MO Center= -3.3D-01, -4.6D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.233733 1 C py 23 -0.194494 5 H s - 8 0.190905 1 C py 27 -0.190518 6 C px - 24 -0.180577 5 H s 21 0.159151 4 H s - 3 -0.156282 1 C px 22 0.155168 4 H s + 4 0.233731 1 C py 23 -0.194495 5 H s + 8 0.190904 1 C py 27 -0.190520 6 C px + 24 -0.180578 5 H s 21 0.159148 4 H s + 3 -0.156280 1 C px 22 0.155165 4 H s + 42 0.149564 10 C px 36 -0.140484 8 H s - Vector 14 Occ=2.000000D+00 E=-3.499062D-01 + Vector 14 Occ=2.000000D+00 E=-3.499059D-01 MO Center= 9.3D-02, 2.6D-01, -8.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.255503 2 C px 3 0.240291 1 C px - 42 0.226546 10 C px 52 0.203259 12 H s - 7 0.186966 1 C px 46 0.185799 10 C px - 51 0.180927 12 H s 27 0.175955 6 C px - 16 -0.159882 2 C px + 12 -0.255501 2 C px 3 0.240287 1 C px + 42 0.226553 10 C px 52 0.203259 12 H s + 7 0.186964 1 C px 46 0.185804 10 C px + 51 0.180929 12 H s 27 0.175955 6 C px + 16 -0.159881 2 C px 37 0.136946 8 H s - Vector 15 Occ=2.000000D+00 E=-3.268350D-01 + Vector 15 Occ=2.000000D+00 E=-3.268338D-01 MO Center= 3.0D-01, 1.6D-01, -9.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.276387 2 C py 44 0.237942 10 C pz - 17 0.204624 2 C py 48 0.196720 10 C pz - 43 -0.172088 10 C py 35 0.165114 7 H s - 39 -0.165341 9 H s 29 0.160440 6 C pz + 13 0.276389 2 C py 44 0.237934 10 C pz + 17 0.204627 2 C py 48 0.196713 10 C pz + 43 -0.172097 10 C py 35 0.165112 7 H s + 39 -0.165350 9 H s 29 0.160442 6 C pz + 34 0.145744 7 H s 28 -0.134531 6 C py - Vector 16 Occ=2.000000D+00 E=-2.264455D-01 + Vector 16 Occ=2.000000D+00 E=-2.264463D-01 MO Center= 6.5D-01, -3.1D-01, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.317913 6 C pz 18 0.315054 2 C pz - 14 0.287608 2 C pz 29 0.285770 6 C pz - 32 0.214254 6 C py 28 0.201076 6 C py - 39 0.180714 9 H s 44 -0.157481 10 C pz - 48 -0.152615 10 C pz + 33 0.317912 6 C pz 18 0.315051 2 C pz + 14 0.287605 2 C pz 29 0.285770 6 C pz + 32 0.214258 6 C py 28 0.201081 6 C py + 39 0.180727 9 H s 44 -0.157477 10 C pz + 48 -0.152612 10 C pz 20 0.119169 3 H s - Vector 17 Occ=0.000000D+00 E= 4.008837D-02 + Vector 17 Occ=0.000000D+00 E= 4.008935D-02 MO Center= 4.8D-01, -4.0D-01, 1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.614388 2 C pz 33 -0.531697 6 C pz - 20 0.405836 3 H s 14 0.349271 2 C pz - 39 0.329967 9 H s 32 -0.328017 6 C py - 29 -0.266823 6 C pz 17 0.236904 2 C py - 50 -0.174289 11 H s 28 -0.172083 6 C py + 18 0.614395 2 C pz 33 -0.531695 6 C pz + 20 0.405859 3 H s 14 0.349271 2 C pz + 39 0.330022 9 H s 32 -0.328011 6 C py + 29 -0.266819 6 C pz 17 0.236896 2 C py + 50 -0.174274 11 H s 28 -0.172081 6 C py - Vector 18 Occ=0.000000D+00 E= 9.069144D-02 + Vector 18 Occ=0.000000D+00 E= 9.068400D-02 MO Center= -1.5D-01, 6.4D-01, -8.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.188509 10 C s 39 1.101897 9 H s - 50 0.658143 11 H s 6 -0.631919 1 C s - 48 0.553499 10 C pz 22 0.447980 4 H s - 20 0.425654 3 H s 30 -0.334543 6 C s - 7 0.319201 1 C px 15 -0.247232 2 C s + 45 -1.188456 10 C s 39 1.101969 9 H s + 50 0.658013 11 H s 6 -0.631810 1 C s + 48 0.553586 10 C pz 22 0.447920 4 H s + 20 0.425587 3 H s 30 -0.334502 6 C s + 7 0.319162 1 C px 15 -0.247184 2 C s - Vector 19 Occ=0.000000D+00 E= 1.388876D-01 + Vector 19 Occ=0.000000D+00 E= 1.388881D-01 MO Center= 3.0D-01, -1.0D-01, 1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.128426 1 C s 24 -0.991314 5 H s - 52 -0.984738 12 H s 37 -0.682396 8 H s - 46 0.592453 10 C px 30 0.585528 6 C s - 31 0.485756 6 C px 35 -0.462297 7 H s - 39 0.451134 9 H s 47 0.356366 10 C py + 6 1.128559 1 C s 24 -0.991322 5 H s + 52 -0.984670 12 H s 37 -0.682413 8 H s + 46 0.592358 10 C px 30 0.585593 6 C s + 31 0.485748 6 C px 35 -0.462342 7 H s + 39 0.451132 9 H s 47 0.356422 10 C py - Vector 20 Occ=0.000000D+00 E= 1.699053D-01 + Vector 20 Occ=0.000000D+00 E= 1.699067D-01 MO Center= 5.2D-01, -2.0D-01, 3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.959906 7 H s 37 -0.821710 8 H s - 24 0.717866 5 H s 52 -0.690902 12 H s - 50 0.675116 11 H s 32 0.594985 6 C py - 46 0.581131 10 C px 8 0.520314 1 C py - 48 -0.444353 10 C pz 33 -0.401692 6 C pz + 35 0.959863 7 H s 37 -0.821837 8 H s + 24 0.717869 5 H s 52 -0.690953 12 H s + 50 0.675036 11 H s 32 0.595011 6 C py + 46 0.581131 10 C px 8 0.520353 1 C py + 48 -0.444257 10 C pz 33 -0.401661 6 C pz - Vector 21 Occ=0.000000D+00 E= 1.731212D-01 + Vector 21 Occ=0.000000D+00 E= 1.731191D-01 MO Center= -1.0D+00, 3.3D-02, 4.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.421902 4 H s 6 -1.015899 1 C s - 8 -0.734478 1 C py 39 -0.718388 9 H s - 45 0.557669 10 C s 7 0.529678 1 C px - 50 0.528521 11 H s 24 -0.482938 5 H s - 52 -0.454268 12 H s 47 -0.448692 10 C py + 22 1.421901 4 H s 6 -1.016012 1 C s + 8 -0.734430 1 C py 39 -0.718246 9 H s + 45 0.557661 10 C s 7 0.529732 1 C px + 50 0.528521 11 H s 24 -0.482952 5 H s + 52 -0.454401 12 H s 47 -0.448613 10 C py - Vector 22 Occ=0.000000D+00 E= 1.833076D-01 + Vector 22 Occ=0.000000D+00 E= 1.833095D-01 MO Center= -5.7D-01, 2.2D-01, -2.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.495372 1 C s 50 1.182372 11 H s - 20 -1.069635 3 H s 45 -0.932340 10 C s - 47 -0.672660 10 C py 24 -0.598845 5 H s - 52 0.485370 12 H s 30 -0.467819 6 C s - 37 0.441885 8 H s 48 -0.440052 10 C pz + 6 1.495281 1 C s 50 1.182439 11 H s + 20 -1.069688 3 H s 45 -0.932209 10 C s + 47 -0.672686 10 C py 24 -0.598811 5 H s + 52 0.485173 12 H s 30 -0.467939 6 C s + 37 0.441892 8 H s 48 -0.440034 10 C pz - Vector 23 Occ=0.000000D+00 E= 2.019366D-01 + Vector 23 Occ=0.000000D+00 E= 2.019389D-01 MO Center= 1.2D+00, -4.3D-02, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.778261 6 C s 45 -1.273161 10 C s - 37 -1.109763 8 H s 35 -1.058031 7 H s - 52 0.876659 12 H s 50 0.581309 11 H s - 6 -0.528673 1 C s 17 0.372361 2 C py - 48 -0.339458 10 C pz 31 0.336074 6 C px + 30 1.778253 6 C s 45 -1.273250 10 C s + 37 -1.109711 8 H s 35 -1.058036 7 H s + 52 0.876730 12 H s 50 0.581356 11 H s + 6 -0.528545 1 C s 17 0.372375 2 C py + 48 -0.339424 10 C pz 31 0.336030 6 C px - Vector 24 Occ=0.000000D+00 E= 2.098449D-01 + Vector 24 Occ=0.000000D+00 E= 2.098423D-01 MO Center= -1.2D+00, -5.7D-01, -2.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.415867 3 H s 9 1.236281 1 C pz - 22 -0.909035 4 H s 24 -0.685887 5 H s - 15 0.536450 2 C s 50 0.520827 11 H s - 45 -0.476872 10 C s 39 -0.469912 9 H s - 30 -0.435791 6 C s 18 -0.360054 2 C pz + 20 1.415715 3 H s 9 1.236240 1 C pz + 22 -0.909124 4 H s 24 -0.685941 5 H s + 15 0.536437 2 C s 50 0.520974 11 H s + 45 -0.477143 10 C s 39 -0.469841 9 H s + 30 -0.435706 6 C s 18 -0.360056 2 C pz - Vector 25 Occ=0.000000D+00 E= 2.387317D-01 + Vector 25 Occ=0.000000D+00 E= 2.387342D-01 MO Center= 1.4D-01, -3.1D-01, 3.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.055448 5 H s 35 -0.966019 7 H s - 52 -0.867741 12 H s 46 0.799179 10 C px - 50 0.715579 11 H s 22 -0.711212 4 H s - 37 0.684671 8 H s 8 0.648418 1 C py - 7 -0.619665 1 C px 45 0.598409 10 C s + 24 1.055427 5 H s 35 -0.966000 7 H s + 52 -0.867774 12 H s 46 0.799222 10 C px + 50 0.715657 11 H s 22 -0.711223 4 H s + 37 0.684665 8 H s 8 0.648430 1 C py + 7 -0.619638 1 C px 45 0.598377 10 C s - Vector 26 Occ=0.000000D+00 E= 2.624347D-01 + Vector 26 Occ=0.000000D+00 E= 2.624360D-01 MO Center= -3.5D-01, -1.4D-01, 1.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.935737 2 C s 6 -1.149288 1 C s - 7 -1.025640 1 C px 45 -1.015071 10 C s - 47 0.979539 10 C py 30 -0.745909 6 C s - 16 -0.703323 2 C px 8 -0.669141 1 C py - 31 0.432695 6 C px 35 0.421852 7 H s + 15 2.935758 2 C s 6 -1.149300 1 C s + 7 -1.025645 1 C px 45 -1.015063 10 C s + 47 0.979514 10 C py 30 -0.745919 6 C s + 16 -0.703335 2 C px 8 -0.669146 1 C py + 31 0.432687 6 C px 35 0.421829 7 H s - Vector 27 Occ=0.000000D+00 E= 3.480985D-01 + Vector 27 Occ=0.000000D+00 E= 3.481018D-01 MO Center= 3.4D-01, 2.9D-02, 1.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.836183 2 C py 45 -1.552170 10 C s - 16 1.473011 2 C px 47 1.372594 10 C py - 32 -1.295641 6 C py 7 1.210930 1 C px - 6 1.132395 1 C s 37 1.134614 8 H s - 35 -1.065128 7 H s 18 -0.714450 2 C pz + 17 1.836206 2 C py 45 -1.552132 10 C s + 16 1.473017 2 C px 47 1.372607 10 C py + 32 -1.295645 6 C py 7 1.210959 1 C px + 6 1.132413 1 C s 37 1.134605 8 H s + 35 -1.065139 7 H s 18 -0.714436 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.323411D-01 + Vector 28 Occ=0.000000D+00 E= 4.323469D-01 MO Center= 1.1D+00, -5.6D-01, 3.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.927038 6 C s 16 -2.576827 2 C px - 31 -2.493962 6 C px 15 -2.273003 2 C s - 17 1.495540 2 C py 32 1.151189 6 C py - 18 -0.968889 2 C pz 8 -0.855947 1 C py - 46 0.837672 10 C px 33 -0.792932 6 C pz + 30 2.927096 6 C s 16 -2.576850 2 C px + 31 -2.493988 6 C px 15 -2.273069 2 C s + 17 1.495555 2 C py 32 1.151213 6 C py + 18 -0.968902 2 C pz 8 -0.855956 1 C py + 46 0.837682 10 C px 33 -0.792970 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.474398D-01 + Vector 29 Occ=0.000000D+00 E= 6.474393D-01 MO Center= -5.1D-01, 1.2D-01, -1.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.591446 1 C py 46 -0.536292 10 C px - 4 -0.465009 1 C py 42 0.453074 10 C px - 47 -0.449146 10 C py 9 -0.381189 1 C pz - 23 0.370632 5 H s 15 -0.367900 2 C s - 51 0.326116 12 H s 43 0.300700 10 C py + 8 0.591439 1 C py 46 -0.536301 10 C px + 4 -0.465010 1 C py 42 0.453079 10 C px + 47 -0.449085 10 C py 9 -0.381174 1 C pz + 23 0.370631 5 H s 15 -0.367901 2 C s + 51 0.326121 12 H s 43 0.300680 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.828869D-01 + MO Center= -3.8D-01, -5.5D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.991250 1 C px 3 -0.692049 1 C px + 16 0.652224 2 C px 32 -0.475056 6 C py + 46 -0.466302 10 C px 6 0.377387 1 C s + 31 -0.371618 6 C px 15 -0.367349 2 C s + 27 0.330259 6 C px 34 -0.272886 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.223325D-01 + MO Center= -7.5D-02, -5.1D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.623542 1 C py 9 0.613116 1 C pz + 14 -0.447326 2 C pz 33 0.440538 6 C pz + 29 -0.415818 6 C pz 7 0.400676 1 C px + 16 0.384281 2 C px 28 -0.367906 6 C py + 5 -0.364294 1 C pz 19 0.362148 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.259326D-01 + MO Center= 3.1D-01, 5.0D-01, -2.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.002769 10 C py 16 -0.708501 2 C px + 43 -0.565326 10 C py 17 0.512636 2 C py + 30 0.504217 6 C s 15 0.492502 2 C s + 44 0.490970 10 C pz 48 -0.449805 10 C pz + 9 0.426306 1 C pz 29 -0.413411 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.749168D-01 + MO Center= 3.1D-01, 2.4D-01, -1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.833601 2 C pz 48 -0.823083 10 C pz + 47 -0.813582 10 C py 33 -0.696833 6 C pz + 44 0.616901 10 C pz 29 0.542084 6 C pz + 8 0.497820 1 C py 30 -0.456486 6 C s + 17 -0.443464 2 C py 45 0.411831 10 C s + + Vector 34 Occ=0.000000D+00 E= 8.050818D-01 + MO Center= 1.6D-01, -1.3D-01, 9.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.015381 2 C px 30 -0.932626 6 C s + 9 -0.885528 1 C pz 18 0.632159 2 C pz + 17 -0.613512 2 C py 32 0.583417 6 C py + 28 -0.547437 6 C py 45 0.503333 10 C s + 46 -0.458264 10 C px 6 0.429953 1 C s + + Vector 35 Occ=0.000000D+00 E= 8.315670D-01 + MO Center= 4.0D-01, 5.3D-01, 6.2D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.703413 2 C py 47 0.701693 10 C py + 13 -0.582594 2 C py 39 0.543105 9 H s + 9 -0.497957 1 C pz 33 -0.496383 6 C pz + 18 0.469961 2 C pz 49 -0.433270 11 H s + 51 -0.396930 12 H s 48 0.365832 10 C pz + + Vector 36 Occ=0.000000D+00 E= 8.612195D-01 + MO Center= 9.0D-01, -6.7D-01, 5.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.790087 2 C pz 34 -0.684992 7 H s + 47 -0.656128 10 C py 17 -0.639081 2 C py + 36 -0.537218 8 H s 31 0.501992 6 C px + 14 -0.459931 2 C pz 13 0.376460 2 C py + 45 0.364067 10 C s 9 -0.332630 1 C pz + + Vector 37 Occ=0.000000D+00 E= 8.689468D-01 + MO Center= -4.0D-02, -3.0D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.793559 1 C px 18 -0.793254 2 C pz + 16 0.724051 2 C px 12 -0.617312 2 C px + 17 0.538455 2 C py 48 -0.484343 10 C pz + 8 0.478787 1 C py 39 -0.437111 9 H s + 33 0.400324 6 C pz 14 0.394585 2 C pz + + Vector 38 Occ=0.000000D+00 E= 9.211587D-01 + MO Center= -2.8D-01, -8.0D-02, -2.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.432219 2 C py 8 -1.212386 1 C py + 48 -0.990317 10 C pz 16 -0.826031 2 C px + 30 0.813841 6 C s 7 0.724775 1 C px + 39 -0.714169 9 H s 22 0.709227 4 H s + 47 -0.661246 10 C py 50 0.648049 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.821813D-01 + MO Center= 5.3D-01, 5.3D-01, -3.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.538509 10 C px 16 -1.225647 2 C px + 52 -1.113715 12 H s 6 -0.890597 1 C s + 37 -0.812964 8 H s 17 -0.804973 2 C py + 32 0.803158 6 C py 42 -0.730487 10 C px + 50 0.724961 11 H s 9 -0.605510 1 C pz + + Vector 40 Occ=0.000000D+00 E= 9.934372D-01 + MO Center= -6.7D-01, -3.7D-01, -2.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.012616 1 C pz 20 0.820939 3 H s + 8 -0.789214 1 C py 30 0.780849 6 C s + 18 -0.774201 2 C pz 24 -0.728413 5 H s + 16 -0.690593 2 C px 19 -0.545589 3 H s + 32 0.515589 6 C py 38 -0.512672 9 H s + + Vector 41 Occ=0.000000D+00 E= 1.022706D+00 + MO Center= -3.6D-01, 5.0D-01, -1.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.852462 11 H s 49 -0.740166 11 H s + 39 -0.649652 9 H s 46 0.652561 10 C px + 18 -0.591731 2 C pz 24 0.541483 5 H s + 8 0.513120 1 C py 17 -0.422602 2 C py + 21 -0.397436 4 H s 38 0.363159 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.061754D+00 + MO Center= 1.8D-01, -3.5D-01, 3.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.177333 6 C py 37 -1.113776 8 H s + 35 1.072368 7 H s 22 0.953164 4 H s + 31 0.783237 6 C px 46 -0.746614 10 C px + 8 -0.687892 1 C py 50 -0.678866 11 H s + 28 -0.580860 6 C py 52 0.562678 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077608D+00 + MO Center= -2.4D-01, -4.1D-01, -3.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.058477 3 H s 39 -0.780296 9 H s + 19 -0.713754 3 H s 37 -0.709663 8 H s + 35 0.686075 7 H s 22 -0.595821 4 H s + 16 -0.557757 2 C px 32 0.507367 6 C py + 38 0.487081 9 H s 6 -0.464310 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.088236D+00 + MO Center= -7.8D-01, -5.2D-01, 2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.864733 5 H s 46 0.746982 10 C px + 24 -0.672264 5 H s 21 -0.609521 4 H s + 31 -0.600516 6 C px 32 -0.596829 6 C py + 22 0.553085 4 H s 37 0.436057 8 H s + 49 0.376814 11 H s 51 -0.349312 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.128231D+00 + MO Center= -9.2D-01, -2.5D-01, 1.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.120759 5 H s 17 0.892272 2 C py + 46 0.750886 10 C px 30 0.721396 6 C s + 6 -0.707158 1 C s 16 -0.689478 2 C px + 47 0.684362 10 C py 23 -0.664845 5 H s + 49 0.656495 11 H s 9 -0.596478 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.141527D+00 + MO Center= 1.0D+00, 2.1D-01, 5.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.108225 6 C px 47 1.063429 10 C py + 17 1.018014 2 C py 35 0.976199 7 H s + 52 -0.967456 12 H s 16 -0.811438 2 C px + 37 0.801915 8 H s 32 0.715188 6 C py + 51 0.687013 12 H s 33 -0.628828 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.188431D+00 + MO Center= 8.6D-02, 2.6D-01, -2.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.809640 2 C px 30 -1.762444 6 C s + 31 1.105916 6 C px 45 0.959853 10 C s + 17 -0.905892 2 C py 15 0.782963 2 C s + 18 0.778568 2 C pz 8 0.690018 1 C py + 6 0.652351 1 C s 12 -0.637600 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.450601D+00 + MO Center= 4.7D-01, -4.4D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.514544 6 C s 16 -1.312054 2 C px + 26 -1.274049 6 C s 11 -0.893012 2 C s + 15 0.766602 2 C s 37 -0.728237 8 H s + 45 0.641923 10 C s 2 -0.631524 1 C s + 7 -0.574763 1 C px 35 -0.546493 7 H s + + Vector 49 Occ=0.000000D+00 E= 1.491377D+00 + MO Center= 7.5D-01, -4.9D-01, 2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.232809 2 C py 32 -2.119817 6 C py + 45 -2.079187 10 C s 16 1.932675 2 C px + 6 1.535413 1 C s 18 -1.451064 2 C pz + 31 -1.441425 6 C px 33 1.072133 6 C pz + 35 -0.880228 7 H s 30 0.714797 6 C s + + Vector 50 Occ=0.000000D+00 E= 1.771774D+00 + MO Center= 1.9D-01, -7.6D-02, 1.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.759606 1 C s 30 -2.617956 6 C s + 45 2.239857 10 C s 16 1.533374 2 C px + 41 -1.200519 10 C s 2 -1.180022 1 C s + 26 1.050583 6 C s 32 -0.771265 6 C py + 31 0.524555 6 C px 24 -0.502893 5 H s + + Vector 51 Occ=0.000000D+00 E= 1.842359D+00 + MO Center= 4.2D-01, 1.9D-01, 7.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.050594 2 C s 30 -3.186498 6 C s + 45 -3.163848 10 C s 11 -1.647045 2 C s + 16 1.375297 2 C px 41 1.091784 10 C s + 26 0.774182 6 C s 31 0.751101 6 C px + 48 -0.678144 10 C pz 47 0.660688 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.052086D+00 + MO Center= -6.3D-01, -1.6D-01, -9.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.548649 1 C s 45 -2.706527 10 C s + 15 -1.981998 2 C s 17 1.864991 2 C py + 2 -1.623476 1 C s 16 1.366144 2 C px + 41 1.177403 10 C s 7 0.889909 1 C px + 30 0.816124 6 C s 11 0.766339 2 C s center of mass -------------- - x = 0.14098904 y = -0.20422471 z = 0.08086306 + x = 0.14099194 y = -0.20422090 z = 0.08086681 moments of inertia (a.u.) ------------------ - 199.433983815299 -21.511895132339 -16.007479738635 - -21.511895132339 237.234280997511 64.980509883683 - -16.007479738635 64.980509883683 342.740029168665 + 199.434660869503 -21.511696471236 -16.007713686169 + -21.511696471236 237.232851571394 64.980224281017 + -16.007713686169 64.980224281017 342.740000969793 Multipole analysis of the density --------------------------------- @@ -34832,19 +55539,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.199230 -1.874343 -1.874343 3.549457 - 1 0 1 0 0.066459 3.211274 3.211274 -6.356088 - 1 0 0 1 -0.051281 -1.048274 -1.048274 2.045267 + 1 1 0 0 -0.199269 -1.874400 -1.874400 3.549531 + 1 0 1 0 0.066546 3.211268 3.211268 -6.355991 + 1 0 0 1 -0.051196 -1.048280 -1.048280 2.045363 - 2 2 0 0 -19.341801 -71.543225 -71.543225 123.744650 - 2 1 1 0 0.558420 -6.833793 -6.833793 14.226006 - 2 1 0 1 -0.174483 -4.838234 -4.838234 9.501984 - 2 0 2 0 -19.521028 -60.095495 -60.095495 100.669963 - 2 0 1 1 -0.051030 20.266479 20.266479 -40.583989 - 2 0 0 2 -20.803987 -27.307174 -27.307174 33.810361 + 2 2 0 0 -19.341897 -71.542993 -71.542993 123.744088 + 2 1 1 0 0.558439 -6.833743 -6.833743 14.225926 + 2 1 0 1 -0.174488 -4.838339 -4.838339 9.502190 + 2 0 2 0 -19.520839 -60.095626 -60.095626 100.670412 + 2 0 1 1 -0.051069 20.266394 20.266394 -40.583857 + 2 0 0 2 -20.804195 -27.307250 -27.307250 33.810304 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -34865,28 +55633,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.284648 -1.505607 0.331904 -0.001235 -0.000368 -0.006114 - 2 C 0.266425 -0.225802 0.237507 -0.005415 0.014240 -0.036744 - 3 H -2.893052 -2.135379 -1.539970 -0.001001 -0.000468 0.004177 - 4 H -3.733154 -0.223924 1.038958 0.003159 -0.003247 -0.002228 - 5 H -2.204768 -3.146234 1.557681 0.000904 0.005819 -0.003474 - 6 C 2.407249 -1.326115 0.934925 -0.003462 -0.001530 -0.018570 - 7 H 2.396784 -2.994758 2.077847 -0.002983 0.015556 0.002536 - 8 H 4.188290 -0.334845 0.739985 -0.002470 0.000724 -0.000946 - 9 H 0.342662 0.856539 -2.916250 0.019219 -0.068041 -0.000581 - 10 C 0.337825 2.210303 -1.089066 -0.010076 0.022633 0.037927 - 11 H -1.094399 3.566885 -0.373104 0.003185 0.011030 0.025545 - 12 H 2.185988 3.138949 -1.031496 0.000174 0.003651 -0.001529 + 1 C -2.284636 -1.505604 0.331907 -0.001232 -0.000365 -0.006110 + 2 C 0.266434 -0.225806 0.237498 -0.005407 0.014234 -0.036741 + 3 H -2.893062 -2.135380 -1.539979 -0.001002 -0.000469 0.004174 + 4 H -3.733145 -0.223928 1.038961 0.003159 -0.003248 -0.002228 + 5 H -2.204763 -3.146238 1.557672 0.000904 0.005819 -0.003474 + 6 C 2.407244 -1.326115 0.934928 -0.003470 -0.001526 -0.018571 + 7 H 2.396778 -2.994757 2.077854 -0.002983 0.015556 0.002537 + 8 H 4.188289 -0.334841 0.740001 -0.002470 0.000725 -0.000947 + 9 H 0.342644 0.856536 -2.916273 0.019219 -0.068041 -0.000584 + 10 C 0.337823 2.210324 -1.089044 -0.010076 0.022639 0.037929 + 11 H -1.094394 3.566884 -0.373095 0.003187 0.011028 0.025545 + 12 H 2.185988 3.138939 -1.031511 0.000172 0.003649 -0.001529 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.32653889696303 + neb: final energy -156.32653708309778 neb: running bead 9 NWChem DFT Module @@ -34896,6 +55664,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -34912,9 +55690,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -34943,7 +55721,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -34955,314 +55733,575 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 230.9 - Time prior to 1st pass: 230.9 + Time after variat. SCF: 40.8 + Time prior to 1st pass: 40.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215829 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.864D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1151002 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3622721477 -2.77D+02 3.21D-04 2.12D-04 231.5 - d= 0,ls=0.0,diis 2 -156.3623093212 -3.72D-05 7.22D-05 5.72D-06 231.8 - d= 0,ls=0.0,diis 3 -156.3623093262 -4.99D-09 3.78D-05 6.94D-06 232.1 - d= 0,ls=0.0,diis 4 -156.3623101584 -8.32D-07 1.16D-05 2.95D-07 232.4 - d= 0,ls=0.0,diis 5 -156.3623101916 -3.32D-08 3.55D-06 7.02D-08 232.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3623102007 -9.11D-09 5.16D-07 2.95D-10 233.0 - d= 0,ls=0.0,diis 7 -156.3623102007 -5.45D-11 1.67D-07 2.24D-11 233.3 + d= 0,ls=0.0,diis 1 -156.3622714157 -2.77D+02 3.21D-04 2.12D-04 40.8 + d= 0,ls=0.0,diis 2 -156.3623086025 -3.72D-05 7.24D-05 5.75D-06 40.9 + d= 0,ls=0.0,diis 3 -156.3623086039 -1.30D-09 3.79D-05 7.01D-06 40.9 + d= 0,ls=0.0,diis 4 -156.3623094446 -8.41D-07 1.16D-05 2.95D-07 40.9 + d= 0,ls=0.0,diis 5 -156.3623094778 -3.33D-08 3.54D-06 7.01D-08 41.0 - Total DFT energy = -156.362310200716 - One electron energy = -446.506689808843 - Coulomb energy = 194.533002988810 - Exchange-Corr. energy = -24.610460880402 - Nuclear repulsion energy = 120.221837499720 + Total DFT energy = -156.362309477849 + One electron energy = -446.507127047815 + Coulomb energy = 194.533461571511 + Exchange-Corr. energy = -24.610482829120 + Nuclear repulsion energy = 120.221838827575 - Numeric. integr. density = 32.000006551533 + Numeric. integr. density = 32.000006549617 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012579D+01 + MO Center= 1.6D-01, -1.5D-01, 1.1D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985274 2 C s 11 0.110328 2 C s + 15 -0.096687 2 C s 30 0.033781 6 C s + 1 -0.027033 1 C s 40 -0.025453 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011312D+01 + MO Center= -4.8D-02, 8.0D-01, -4.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.896749 10 C s 1 -0.411177 1 C s + 41 0.103525 10 C s 45 -0.090253 10 C s + 2 -0.049275 1 C s 6 0.049047 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011241D+01 + MO Center= -9.5D-01, -4.8D-01, 3.9D-02, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.896119 1 C s 40 0.409897 10 C s + 2 0.101305 1 C s 6 -0.082349 1 C s + 41 0.044626 10 C s 10 0.034655 2 C s + 45 -0.031358 10 C s + Vector 4 Occ=2.000000D+00 E=-1.009602D+01 MO Center= 1.3D+00, -6.9D-01, 5.9D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985248 6 C s + 25 0.985248 6 C s 26 0.106666 6 C s + 30 -0.081930 6 C s 15 0.025432 2 C s Vector 5 Occ=2.000000D+00 E=-8.099355D-01 MO Center= 1.2D-01, -8.3D-02, 2.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333538 2 C s 45 0.254366 10 C s - 6 0.222278 1 C s 30 0.190170 6 C s + 15 0.333537 2 C s 45 0.254365 10 C s + 6 0.222277 1 C s 30 0.190173 6 C s 11 0.171023 2 C s 10 -0.163099 2 C s + 26 0.109736 6 C s 40 -0.105941 10 C s + 41 0.104353 10 C s 25 -0.099246 6 C s - Vector 6 Occ=2.000000D+00 E=-6.928478D-01 + Vector 6 Occ=2.000000D+00 E=-6.928473D-01 MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.512482 1 C s 45 -0.409538 10 C s - 1 -0.166891 1 C s 2 0.157464 1 C s + 6 0.512478 1 C s 45 -0.409544 10 C s + 1 -0.166889 1 C s 2 0.157463 1 C s + 40 0.133133 10 C s 41 -0.124904 10 C s + 13 -0.106807 2 C py 23 0.101686 5 H s + 12 -0.097098 2 C px 19 0.094780 3 H s - Vector 7 Occ=2.000000D+00 E=-6.778568D-01 + Vector 7 Occ=2.000000D+00 E=-6.778576D-01 MO Center= 5.1D-01, -1.6D-01, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416991 6 C s 45 -0.339058 10 C s - 6 -0.215121 1 C s 26 0.175259 6 C s - 25 -0.166828 6 C s 12 0.153704 2 C px + 30 0.416990 6 C s 45 -0.339050 10 C s + 6 -0.215131 1 C s 26 0.175260 6 C s + 25 -0.166828 6 C s 12 0.153706 2 C px + 40 0.110605 10 C s 41 -0.106171 10 C s + 13 -0.099885 2 C py 34 0.099829 7 H s - Vector 8 Occ=2.000000D+00 E=-5.179156D-01 + Vector 8 Occ=2.000000D+00 E=-5.179152D-01 MO Center= 4.2D-01, -2.2D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.469643 2 C s 30 -0.271172 6 C s - 45 -0.213327 10 C s 6 -0.184483 1 C s + 15 0.469642 2 C s 30 -0.271168 6 C s + 45 -0.213327 10 C s 6 -0.184486 1 C s 27 -0.178535 6 C px 43 -0.150766 10 C py + 3 0.149102 1 C px 11 0.135821 2 C s + 10 -0.132903 2 C s 36 -0.126549 8 H s - Vector 9 Occ=2.000000D+00 E=-4.521379D-01 + Vector 9 Occ=2.000000D+00 E=-4.521385D-01 MO Center= 2.1D-01, -6.9D-03, 6.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.190821 10 C py 28 -0.164193 6 C py - 49 0.154162 11 H s + 43 0.190815 10 C py 28 -0.164203 6 C py + 49 0.154161 11 H s 3 0.137611 1 C px + 27 -0.133203 6 C px 14 0.126079 2 C pz + 36 -0.126296 8 H s 47 0.124809 10 C py + 5 0.123470 1 C pz 45 0.120548 10 C s - Vector 10 Occ=2.000000D+00 E=-4.459224D-01 + Vector 10 Occ=2.000000D+00 E=-4.459227D-01 MO Center= 3.0D-01, -1.7D-01, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.203446 2 C px 42 0.193832 10 C px - 4 -0.169463 1 C py 27 -0.168106 6 C px + 12 0.203440 2 C px 42 0.193828 10 C px + 4 -0.169455 1 C py 27 -0.168108 6 C px + 30 -0.147286 6 C s 51 0.147851 12 H s + 16 0.142833 2 C px 46 0.140597 10 C px + 23 0.135096 5 H s 28 0.134394 6 C py Vector 11 Occ=2.000000D+00 E=-4.394124D-01 MO Center= -1.9D-01, 1.0D-01, -1.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.234787 10 C pz 38 -0.164459 9 H s - 48 0.163937 10 C pz 4 0.158544 1 C py + 44 0.234787 10 C pz 38 -0.164458 9 H s + 48 0.163938 10 C pz 4 0.158551 1 C py + 13 0.149912 2 C py 39 -0.146072 9 H s + 21 0.143341 4 H s 28 0.138059 6 C py + 22 0.125625 4 H s 17 0.119052 2 C py - Vector 12 Occ=2.000000D+00 E=-3.919821D-01 + Vector 12 Occ=2.000000D+00 E=-3.919812D-01 MO Center= -9.0D-01, -1.4D-01, -2.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.295069 1 C pz 9 0.234639 1 C pz - 19 -0.202813 3 H s 20 -0.186101 3 H s - 44 -0.162612 10 C pz + 5 0.295068 1 C pz 9 0.234640 1 C pz + 19 -0.202812 3 H s 20 -0.186102 3 H s + 44 -0.162606 10 C pz 21 0.149120 4 H s + 43 -0.142407 10 C py 49 -0.137387 11 H s + 22 0.132995 4 H s 48 -0.133048 10 C pz - Vector 13 Occ=2.000000D+00 E=-3.696806D-01 + Vector 13 Occ=2.000000D+00 E=-3.696810D-01 MO Center= -3.6D-01, -5.4D-01, 2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.224152 1 C py 23 -0.203575 5 H s - 24 -0.191342 5 H s 27 -0.186591 6 C px - 8 0.183016 1 C py 3 -0.157307 1 C px + 4 0.224150 1 C py 23 -0.203576 5 H s + 24 -0.191344 5 H s 27 -0.186587 6 C px + 8 0.183015 1 C py 3 -0.157304 1 C px + 42 0.147019 10 C px 21 0.139327 4 H s + 5 -0.137812 1 C pz 22 0.136574 4 H s - Vector 14 Occ=2.000000D+00 E=-3.538761D-01 + Vector 14 Occ=2.000000D+00 E=-3.538768D-01 MO Center= 1.4D-01, 5.0D-01, -2.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.264772 10 C px 12 0.247049 2 C px - 46 -0.221498 10 C px 3 -0.206339 1 C px - 52 -0.194931 12 H s 51 -0.187972 12 H s - 27 -0.167339 6 C px 7 -0.160130 1 C px - 16 0.152680 2 C px + 42 -0.264768 10 C px 12 0.247050 2 C px + 46 -0.221495 10 C px 3 -0.206339 1 C px + 52 -0.194923 12 H s 51 -0.187968 12 H s + 27 -0.167343 6 C px 7 -0.160131 1 C px + 16 0.152682 2 C px 50 0.129985 11 H s - Vector 15 Occ=2.000000D+00 E=-3.327258D-01 + Vector 15 Occ=2.000000D+00 E=-3.327255D-01 MO Center= 3.7D-01, -1.4D-01, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.265148 2 C py 43 -0.208189 10 C py - 44 0.197173 10 C pz 17 0.187704 2 C py - 35 0.177729 7 H s 28 -0.161371 6 C py - 34 0.160253 7 H s 47 -0.154905 10 C py - 48 0.154500 10 C pz + 13 0.265150 2 C py 43 -0.208191 10 C py + 44 0.197172 10 C pz 17 0.187706 2 C py + 35 0.177723 7 H s 28 -0.161366 6 C py + 34 0.160250 7 H s 47 -0.154906 10 C py + 48 0.154500 10 C pz 3 -0.146855 1 C px - Vector 16 Occ=2.000000D+00 E=-2.385872D-01 + Vector 16 Occ=2.000000D+00 E=-2.385874D-01 MO Center= 6.1D-01, -3.8D-01, 2.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.318747 6 C pz 18 0.291299 2 C pz - 29 0.291454 6 C pz 14 0.282821 2 C pz - 32 0.200830 6 C py 28 0.190240 6 C py + 33 0.318745 6 C pz 18 0.291299 2 C pz + 29 0.291452 6 C pz 14 0.282822 2 C pz + 32 0.200831 6 C py 28 0.190242 6 C py + 39 0.141949 9 H s 20 0.126668 3 H s + 17 0.119691 2 C py 22 -0.115884 4 H s - Vector 17 Occ=0.000000D+00 E= 3.994328D-02 + Vector 17 Occ=0.000000D+00 E= 3.994399D-02 MO Center= 5.1D-01, -3.8D-01, 2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.565572 2 C pz 33 -0.537151 6 C pz - 32 -0.341875 6 C py 20 0.336301 3 H s - 14 0.334273 2 C pz 29 -0.282272 6 C pz - 17 0.279598 2 C py 39 0.263385 9 H s - 50 -0.224022 11 H s 22 -0.222689 4 H s + 18 0.565573 2 C pz 33 -0.537153 6 C pz + 32 -0.341872 6 C py 20 0.336303 3 H s + 14 0.334272 2 C pz 29 -0.282273 6 C pz + 17 0.279594 2 C py 39 0.263390 9 H s + 50 -0.224027 11 H s 22 -0.222698 4 H s - Vector 18 Occ=0.000000D+00 E= 1.158695D-01 + Vector 18 Occ=0.000000D+00 E= 1.158686D-01 MO Center= -2.9D-01, 2.0D-01, -3.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.285138 10 C s 6 1.162187 1 C s - 39 -0.806646 9 H s 50 -0.671161 11 H s - 20 -0.646695 3 H s 22 -0.643477 4 H s - 30 0.582322 6 C s 52 -0.563452 12 H s - 24 -0.542704 5 H s 37 -0.465468 8 H s + 45 1.285157 10 C s 6 1.162152 1 C s + 39 -0.806736 9 H s 50 -0.671159 11 H s + 20 -0.646706 3 H s 22 -0.643479 4 H s + 30 0.582282 6 C s 52 -0.563394 12 H s + 24 -0.542655 5 H s 37 -0.465406 8 H s - Vector 19 Occ=0.000000D+00 E= 1.502497D-01 + Vector 19 Occ=0.000000D+00 E= 1.502496D-01 MO Center= 1.6D-01, 1.5D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.905451 12 H s 24 0.894811 5 H s - 46 -0.784614 10 C px 39 -0.721189 9 H s - 50 -0.574519 11 H s 37 0.560464 8 H s - 8 0.451876 1 C py 30 -0.446914 6 C s - 31 -0.437658 6 C px 35 0.419185 7 H s + 52 0.905437 12 H s 24 0.894902 5 H s + 46 -0.784565 10 C px 39 -0.721214 9 H s + 50 -0.574393 11 H s 37 0.560471 8 H s + 8 0.451903 1 C py 30 -0.446988 6 C s + 31 -0.437659 6 C px 35 0.419282 7 H s - Vector 20 Occ=0.000000D+00 E= 1.693659D-01 + Vector 20 Occ=0.000000D+00 E= 1.693675D-01 MO Center= 4.9D-01, -5.4D-01, 4.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.012833 7 H s 37 -0.914730 8 H s - 24 0.735720 5 H s 8 0.668680 1 C py - 32 0.663889 6 C py 52 -0.498048 12 H s - 22 -0.479464 4 H s 31 0.396669 6 C px - 50 0.388172 11 H s 46 0.383010 10 C px + 35 1.012806 7 H s 37 -0.914742 8 H s + 24 0.735654 5 H s 8 0.668680 1 C py + 32 0.663872 6 C py 52 -0.498083 12 H s + 22 -0.479537 4 H s 31 0.396681 6 C px + 50 0.388196 11 H s 46 0.383047 10 C px - Vector 21 Occ=0.000000D+00 E= 1.816198D-01 + Vector 21 Occ=0.000000D+00 E= 1.816175D-01 MO Center= -8.1D-01, 8.2D-02, -2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.770412 1 C s 45 -1.367486 10 C s - 22 -1.125564 4 H s 20 -0.818948 3 H s - 39 0.814286 9 H s 52 0.760532 12 H s - 24 -0.533923 5 H s 7 -0.448894 1 C px - 50 0.392955 11 H s 48 0.326535 10 C pz + 6 1.770332 1 C s 45 -1.367335 10 C s + 22 -1.125594 4 H s 20 -0.818932 3 H s + 39 0.814400 9 H s 52 0.760554 12 H s + 24 -0.533842 5 H s 7 -0.448944 1 C px + 50 0.392650 11 H s 48 0.326695 10 C pz - Vector 22 Occ=0.000000D+00 E= 1.896539D-01 - MO Center= -3.9D-01, 2.8D-01, -3.4D-01, r^2= 5.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.896532D-01 + MO Center= -3.9D-01, 2.9D-01, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.130876 11 H s 39 -0.859413 9 H s - 20 -0.780986 3 H s 48 -0.747719 10 C pz - 30 -0.689007 6 C s 47 -0.687018 10 C py - 6 0.572871 1 C s 22 0.570157 4 H s - 8 -0.525359 1 C py 24 -0.482711 5 H s + 50 1.131080 11 H s 39 -0.859246 9 H s + 20 -0.781080 3 H s 48 -0.747703 10 C pz + 30 -0.688732 6 C s 47 -0.687078 10 C py + 6 0.573025 1 C s 22 0.570100 4 H s + 8 -0.525363 1 C py 24 -0.482741 5 H s - Vector 23 Occ=0.000000D+00 E= 1.990025D-01 + Vector 23 Occ=0.000000D+00 E= 1.990057D-01 MO Center= 9.5D-01, -1.8D-01, 4.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.733956 6 C s 45 -1.054046 10 C s - 37 -1.034685 8 H s 35 -1.024548 7 H s - 52 0.779907 12 H s 6 -0.590398 1 C s - 50 0.572356 11 H s 24 0.462950 5 H s - 22 0.417962 4 H s 48 -0.382595 10 C pz + 30 1.734082 6 C s 45 -1.054132 10 C s + 37 -1.034760 8 H s 35 -1.024632 7 H s + 52 0.779934 12 H s 6 -0.590408 1 C s + 50 0.572202 11 H s 24 0.463045 5 H s + 22 0.417793 4 H s 48 -0.382441 10 C pz - Vector 24 Occ=0.000000D+00 E= 2.089216D-01 + Vector 24 Occ=0.000000D+00 E= 2.089192D-01 MO Center= -1.1D+00, -1.2D-01, -4.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.301314 3 H s 9 1.063475 1 C pz - 22 -0.912084 4 H s 39 -0.811136 9 H s - 50 0.791319 11 H s 48 -0.651690 10 C pz - 15 0.398630 2 C s 47 -0.360738 10 C py - 24 -0.350447 5 H s 45 -0.346848 10 C s + 20 1.301247 3 H s 9 1.063468 1 C pz + 22 -0.912141 4 H s 39 -0.811030 9 H s + 50 0.791369 11 H s 48 -0.651655 10 C pz + 15 0.398615 2 C s 47 -0.360732 10 C py + 24 -0.350484 5 H s 45 -0.347023 10 C s - Vector 25 Occ=0.000000D+00 E= 2.357950D-01 + Vector 25 Occ=0.000000D+00 E= 2.357972D-01 MO Center= 1.7D-01, -2.8D-01, 3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.108520 5 H s 52 -0.963893 12 H s - 35 -0.855738 7 H s 46 0.813254 10 C px - 37 0.684854 8 H s 8 0.660827 1 C py - 50 0.635485 11 H s 22 -0.623468 4 H s - 45 0.605908 10 C s 7 -0.546615 1 C px + 24 1.108493 5 H s 52 -0.963940 12 H s + 35 -0.855721 7 H s 46 0.813279 10 C px + 37 0.684898 8 H s 8 0.660811 1 C py + 50 0.635493 11 H s 22 -0.623446 4 H s + 45 0.605977 10 C s 7 -0.546613 1 C px - Vector 26 Occ=0.000000D+00 E= 2.578408D-01 + Vector 26 Occ=0.000000D+00 E= 2.578404D-01 MO Center= -2.7D-01, -4.3D-02, -8.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.906190 2 C s 45 -1.114237 10 C s - 6 -1.069205 1 C s 47 1.009757 10 C py - 7 -0.973979 1 C px 30 -0.755099 6 C s - 16 -0.617635 2 C px 8 -0.613541 1 C py - 48 -0.355052 10 C pz 31 0.351137 6 C px + 15 2.906174 2 C s 45 -1.114213 10 C s + 6 -1.069190 1 C s 47 1.009742 10 C py + 7 -0.973979 1 C px 30 -0.755138 6 C s + 16 -0.617646 2 C px 8 -0.613546 1 C py + 48 -0.355068 10 C pz 31 0.351122 6 C px - Vector 27 Occ=0.000000D+00 E= 3.460012D-01 + Vector 27 Occ=0.000000D+00 E= 3.460020D-01 MO Center= 2.9D-01, -9.0D-02, 7.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.825116 2 C py 16 1.393900 2 C px - 45 -1.351887 10 C s 7 1.270274 1 C px - 32 -1.232620 6 C py 47 1.214186 10 C py - 6 1.154006 1 C s 37 1.136855 8 H s - 35 -1.108402 7 H s 18 -0.754641 2 C pz + 17 1.825106 2 C py 16 1.393883 2 C px + 45 -1.351856 10 C s 7 1.270265 1 C px + 32 -1.232640 6 C py 47 1.214192 10 C py + 6 1.153984 1 C s 37 1.136893 8 H s + 35 -1.108436 7 H s 18 -0.754627 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.377330D-01 + Vector 28 Occ=0.000000D+00 E= 4.377349D-01 MO Center= 1.1D+00, -5.8D-01, 4.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.918466 6 C s 16 -2.568447 2 C px - 31 -2.459314 6 C px 15 -2.330020 2 C s - 17 1.352297 2 C py 18 -1.167692 2 C pz - 32 1.144304 6 C py 33 -1.032445 6 C pz - 8 -0.850919 1 C py 46 0.829676 10 C px + 30 2.918473 6 C s 16 -2.568434 2 C px + 31 -2.459308 6 C px 15 -2.330039 2 C s + 17 1.352294 2 C py 18 -1.167713 2 C pz + 32 1.144301 6 C py 33 -1.032477 6 C pz + 8 -0.850909 1 C py 46 0.829674 10 C px - Vector 29 Occ=0.000000D+00 E= 6.481328D-01 + Vector 29 Occ=0.000000D+00 E= 6.481318D-01 MO Center= -4.6D-01, 1.3D-01, -2.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.598425 1 C py 46 -0.599394 10 C px - 42 0.473326 10 C px 4 -0.465281 1 C py - 47 -0.383215 10 C py 9 -0.373037 1 C pz - 23 0.363211 5 H s 15 -0.360438 2 C s - 51 0.352214 12 H s 5 0.272041 1 C pz + 8 0.598413 1 C py 46 -0.599403 10 C px + 42 0.473328 10 C px 4 -0.465278 1 C py + 47 -0.383187 10 C py 9 -0.373029 1 C pz + 23 0.363208 5 H s 15 -0.360434 2 C s + 51 0.352218 12 H s 5 0.272042 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.888547D-01 + MO Center= -2.7D-01, -4.5D-01, 1.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998738 1 C px 3 -0.667514 1 C px + 16 0.566504 2 C px 32 -0.542013 6 C py + 46 -0.432140 10 C px 31 -0.401765 6 C px + 6 0.327797 1 C s 48 -0.323287 10 C pz + 47 0.318952 10 C py 27 0.301534 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.102471D-01 + MO Center= 3.6D-01, -2.2D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.762752 10 C py 9 0.625189 1 C pz + 29 -0.626343 6 C pz 33 0.567631 6 C pz + 14 -0.388998 2 C pz 43 -0.379542 10 C py + 17 0.355164 2 C py 16 -0.339570 2 C px + 5 -0.314045 1 C pz 30 0.272775 6 C s + + Vector 32 Occ=0.000000D+00 E= 7.192716D-01 + MO Center= 6.9D-02, 1.4D-01, -2.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.771341 2 C px 47 -0.721304 10 C py + 8 0.641446 1 C py 7 0.581606 1 C px + 15 -0.562733 2 C s 48 0.552112 10 C pz + 43 0.508706 10 C py 30 -0.460757 6 C s + 44 -0.453104 10 C pz 3 -0.412416 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.692774D-01 + MO Center= -1.5D-01, 1.8D-01, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.944313 10 C pz 47 0.691217 10 C py + 9 -0.652083 1 C pz 44 -0.618879 10 C pz + 8 -0.543560 1 C py 18 -0.441240 2 C pz + 5 0.407837 1 C pz 33 0.349807 6 C pz + 38 0.324932 9 H s 19 -0.322603 3 H s + + Vector 34 Occ=0.000000D+00 E= 8.218061D-01 + MO Center= 4.8D-01, -1.6D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.770661 2 C px 30 -0.770763 6 C s + 17 -0.702542 2 C py 32 0.577305 6 C py + 48 -0.534414 10 C pz 28 -0.524168 6 C py + 33 0.526298 6 C pz 29 -0.467253 6 C pz + 9 -0.461276 1 C pz 45 0.416937 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.397695D-01 + MO Center= 3.6D-01, 2.3D-01, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.958615 2 C px 13 -0.649639 2 C py + 30 -0.643580 6 C s 17 0.637209 2 C py + 9 -0.572982 1 C pz 47 0.574843 10 C py + 33 -0.478356 6 C pz 6 0.457243 1 C s + 8 0.453738 1 C py 51 -0.432882 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.563119D-01 + MO Center= 9.9D-01, -4.6D-01, 5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.656961 8 H s 12 0.611204 2 C px + 16 -0.584218 2 C px 7 -0.565320 1 C px + 31 -0.539761 6 C px 34 0.466961 7 H s + 33 -0.412318 6 C pz 27 0.393749 6 C px + 30 -0.352962 6 C s 17 -0.290114 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.737835D-01 + MO Center= -1.1D-01, -5.4D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.508910 2 C pz 9 -0.870131 1 C pz + 14 -0.687346 2 C pz 17 -0.688605 2 C py + 30 -0.672796 6 C s 45 0.667155 10 C s + 47 -0.625778 10 C py 16 0.584684 2 C px + 7 -0.561359 1 C px 46 -0.544422 10 C px + + Vector 38 Occ=0.000000D+00 E= 9.303705D-01 + MO Center= -1.8D-01, -6.5D-02, -1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.155134 2 C py 8 1.145935 1 C py + 48 1.064144 10 C pz 16 0.969911 2 C px + 30 -0.760928 6 C s 47 0.721480 10 C py + 9 0.702044 1 C pz 46 -0.697380 10 C px + 22 -0.679458 4 H s 50 -0.663629 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.820935D-01 + MO Center= -6.3D-01, 8.0D-02, -3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.010731 2 C px 30 -0.876289 6 C s + 18 0.637654 2 C pz 8 0.626279 1 C py + 50 -0.604059 11 H s 46 -0.588053 10 C px + 9 -0.552096 1 C pz 20 -0.542394 3 H s + 38 0.525413 9 H s 19 0.501846 3 H s + + Vector 40 Occ=0.000000D+00 E= 9.918311D-01 + MO Center= 2.0D-01, 1.2D-01, -9.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.440795 10 C px 17 -1.031651 2 C py + 52 -0.924217 12 H s 16 -0.845002 2 C px + 9 -0.820695 1 C pz 6 -0.757967 1 C s + 8 0.734176 1 C py 37 -0.726244 8 H s + 45 0.707673 10 C s 42 -0.698743 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.040522D+00 + MO Center= -5.4D-01, 9.8D-02, -3.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.758176 3 H s 18 0.678936 2 C pz + 39 0.643112 9 H s 50 -0.564826 11 H s + 19 -0.559081 3 H s 31 0.513405 6 C px + 38 -0.512603 9 H s 49 0.509263 11 H s + 21 0.499417 4 H s 37 -0.500219 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.058731D+00 + MO Center= 7.2D-01, -4.4D-01, 4.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.373067 6 C py 37 -1.263861 8 H s + 35 1.231090 7 H s 31 0.932132 6 C px + 46 -0.781651 10 C px 22 0.718000 4 H s + 28 -0.669471 6 C py 8 -0.584563 1 C py + 52 0.582153 12 H s 33 -0.550327 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.082170D+00 + MO Center= -3.5D-01, 2.2D-02, -6.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.967045 9 H s 20 0.918084 3 H s + 19 -0.657930 3 H s 16 -0.644603 2 C px + 38 0.621020 9 H s 51 -0.614400 12 H s + 22 -0.497176 4 H s 46 0.452212 10 C px + 6 -0.449881 1 C s 52 0.447758 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.085593D+00 + MO Center= -7.7D-01, -2.3D-02, 1.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.780950 4 H s 23 0.689396 5 H s + 21 -0.650059 4 H s 50 -0.612890 11 H s + 49 0.600955 11 H s 32 -0.578714 6 C py + 9 -0.548757 1 C pz 24 -0.529801 5 H s + 39 0.477943 9 H s 31 -0.461150 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.119105D+00 + MO Center= -2.6D-01, -4.8D-01, 2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.140231 5 H s 23 -0.792154 5 H s + 35 -0.609905 7 H s 51 -0.599478 12 H s + 30 0.595862 6 C s 6 -0.537678 1 C s + 52 0.476378 12 H s 49 0.442643 11 H s + 9 -0.434754 1 C pz 7 0.407444 1 C px + + Vector 46 Occ=0.000000D+00 E= 1.140717D+00 + MO Center= 3.9D-01, 5.3D-01, -2.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.128307 10 C py 52 -1.063459 12 H s + 17 0.971516 2 C py 16 -0.912382 2 C px + 31 -0.788765 6 C px 18 -0.642003 2 C pz + 37 0.639757 8 H s 50 -0.611107 11 H s + 32 0.564634 6 C py 30 0.541832 6 C s + + Vector 47 Occ=0.000000D+00 E= 1.171751D+00 + MO Center= -9.5D-02, -2.0D-01, 2.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.535913 2 C px 30 -1.553336 6 C s + 31 1.284400 6 C px 17 -1.210828 2 C py + 18 1.005309 2 C pz 45 0.976846 10 C s + 8 0.855878 1 C py 35 -0.617012 7 H s + 12 -0.608352 2 C px 15 0.588446 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431712D+00 + MO Center= 5.1D-01, -3.6D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.376302 6 C s 26 -1.274785 6 C s + 11 -0.931718 2 C s 15 0.895447 2 C s + 16 -0.836148 2 C px 35 -0.634971 7 H s + 37 -0.627781 8 H s 2 -0.556227 1 C s + 41 -0.498466 10 C s 6 0.491618 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.511413D+00 + MO Center= 6.7D-01, -4.6D-01, 3.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.165084 2 C py 16 2.275287 2 C px + 32 -2.223078 6 C py 45 -1.680543 10 C s + 31 -1.472239 6 C px 6 1.386630 1 C s + 18 -1.372738 2 C pz 33 1.036173 6 C pz + 7 0.845354 1 C px 35 -0.787080 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.757749D+00 + MO Center= 3.8D-01, -2.6D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.517692 6 C s 6 -2.227585 1 C s + 45 -1.824704 10 C s 16 -1.711236 2 C px + 15 -1.498565 2 C s 26 -1.266885 6 C s + 2 1.027844 1 C s 41 0.979432 10 C s + 31 -0.828094 6 C px 32 0.681014 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.893108D+00 + MO Center= 1.9D-01, 3.5D-02, 4.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.181347 2 C s 45 -2.964129 10 C s + 30 -2.559528 6 C s 6 -2.039162 1 C s + 11 -1.657946 2 C s 41 1.051156 10 C s + 2 0.717757 1 C s 31 0.678798 6 C px + 47 0.613881 10 C py 16 0.601958 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.052349D+00 + MO Center= -5.7D-01, 5.2D-02, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.397322 1 C s 45 -3.827262 10 C s + 17 2.244455 2 C py 16 1.754252 2 C px + 2 -1.565031 1 C s 41 1.430402 10 C s + 47 0.863784 10 C py 7 0.841672 1 C px + 18 -0.832877 2 C pz 32 -0.749538 6 C py center of mass -------------- - x = 0.15845837 y = -0.23253800 z = 0.09040839 + x = 0.15846580 y = -0.23253588 z = 0.09041061 moments of inertia (a.u.) ------------------ - 208.098543242526 -23.595102852297 -21.358964482942 - -23.595102852297 244.543787446954 72.651527470311 - -21.358964482942 72.651527470311 339.770742775660 + 208.099012909078 -23.594743030494 -21.359601228738 + -23.594743030494 244.543415578345 72.651430923635 + -21.359601228738 72.651430923635 339.770635852306 Multipole analysis of the density --------------------------------- @@ -35271,19 +56310,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.167349 -2.081147 -2.081147 3.994945 - 1 0 1 0 0.061509 3.569809 3.569809 -7.078109 - 1 0 0 1 -0.076080 -1.182382 -1.182382 2.288684 + 1 1 0 0 -0.167329 -2.081232 -2.081232 3.995135 + 1 0 1 0 0.061518 3.569786 3.569786 -7.078055 + 1 0 0 1 -0.076050 -1.182395 -1.182395 2.288741 - 2 2 0 0 -19.205999 -70.870132 -70.870132 122.534266 - 2 1 1 0 0.460063 -7.347468 -7.347468 15.155000 - 2 1 0 1 0.020076 -6.486093 -6.486093 12.992261 - 2 0 2 0 -19.504132 -60.265377 -60.265377 101.026621 - 2 0 1 1 -0.418780 22.768720 22.768720 -45.956221 - 2 0 0 2 -20.469422 -30.148834 -30.148834 39.828245 + 2 2 0 0 -19.205964 -70.869976 -70.869976 122.533988 + 2 1 1 0 0.460053 -7.347350 -7.347350 15.154752 + 2 1 0 1 0.020060 -6.486288 -6.486288 12.992636 + 2 0 2 0 -19.504058 -60.265392 -60.265392 101.026725 + 2 0 1 1 -0.418764 22.768676 22.768676 -45.956116 + 2 0 0 2 -20.469499 -30.148921 -30.148921 39.828343 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -35304,48 +56404,74 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 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| CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.36231020071577 - neb: sum0,sum0_old= 3.0497514549050250E-002 3.9442935136425758E-002 1 T 0.10000000000000002 + neb: final energy -156.36230947784921 + neb: sum0a,sum0b,sum0,sum0_old= 3.9437329998179685E-002 3.0493192330070511E-002 3.0493192330070511E-002 3.9437329998179685E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 207 3.3650743938032072E-002 neb: Path Energy # 5 - ---------------------------- - neb: 1 -156.37324321739513 - neb: 2 -156.36235327909122 - neb: 3 -156.32676867234034 - neb: 4 -156.26073783182045 - neb: 5 -156.19672724554493 - neb: 6 -156.19645517757206 - neb: 7 -156.26028184804719 - neb: 8 -156.32653889696303 - neb: 9 -156.36231020071577 - neb: 10 -156.37324274682101 + neb: ---------------------------- + neb: 1 -156.37324303279348 + neb: 2 -156.36235247983211 + neb: 3 -156.32676733127738 + neb: 4 -156.26073663039099 + neb: 5 -156.19672936515661 + neb: 6 -156.19645701183777 + neb: 7 -156.26028054943083 + neb: 8 -156.32653708309778 + neb: 9 -156.36230947784921 + neb: 10 -156.37324256572685 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - 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neb: imax,Gmax= 207 3.3649905334658552E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -35500,17 +56626,20 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 5 -156.296484 -156.196727 -156.373243 -156.196455 0.33650 0.00485 0.00355 0.12837 3450.1 +@neb 5 -156.296483 -156.196729 -156.373243 -156.196457 0.03365 0.00920 0.00674 0.01284 41.5 - neb: iteration # 6 6 + it,converged= 5 F + neb: iteration # 6 neb: using fixed point - neb: ||,= 0.13130640041528271 0.21792356101380386 - neb: running internal beads + neb: ||,= 0.13130966594298479 0.21791453644423520 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -35520,6 +56649,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -35536,9 +56675,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -35567,7 +56706,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -35579,313 +56718,575 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 234.1 - Time prior to 1st pass: 234.1 + Time after variat. SCF: 41.9 + Time prior to 1st pass: 41.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216181 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.783D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 922251 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3631970515 -2.77D+02 3.08D-04 1.83D-04 235.5 - d= 0,ls=0.0,diis 2 -156.3632296028 -3.26D-05 6.85D-05 4.88D-06 235.7 - d= 0,ls=0.0,diis 3 -156.3632296731 -7.03D-08 3.33D-05 5.55D-06 236.1 - d= 0,ls=0.0,diis 4 -156.3632303420 -6.69D-07 9.87D-06 1.81D-07 236.4 - d= 0,ls=0.0,diis 5 -156.3632303595 -1.74D-08 3.46D-06 6.76D-08 236.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3632303683 -8.86D-09 4.68D-07 2.22D-10 237.0 - d= 0,ls=0.0,diis 7 -156.3632303684 -4.21D-11 1.24D-07 1.26D-11 237.3 + d= 0,ls=0.0,diis 1 -156.3631962814 -2.77D+02 3.08D-04 1.83D-04 41.9 + d= 0,ls=0.0,diis 2 -156.3632288401 -3.26D-05 6.86D-05 4.90D-06 42.0 + d= 0,ls=0.0,diis 3 -156.3632289081 -6.80D-08 3.34D-05 5.59D-06 42.0 + d= 0,ls=0.0,diis 4 -156.3632295819 -6.74D-07 9.87D-06 1.81D-07 42.0 - Total DFT energy = -156.363230368372 - One electron energy = -446.454108421680 - Coulomb energy = 194.507010202675 - Exchange-Corr. energy = -24.610553966575 - Nuclear repulsion energy = 120.194421817209 + Total DFT energy = -156.363229581924 + One electron energy = -446.453660117055 + Coulomb energy = 194.506503181104 + Exchange-Corr. energy = -24.610538034186 + Nuclear repulsion energy = 120.194465388213 - Numeric. integr. density = 32.000005329820 + Numeric. integr. density = 32.000005324479 - Total iterative time = 3.2s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009628D+01 + Vector 1 Occ=2.000000D+00 E=-1.012584D+01 + MO Center= 1.3D-02, 1.1D-01, 4.1D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985291 2 C s 11 0.110321 2 C s + 15 -0.096674 2 C s 45 0.033809 10 C s + 1 -0.027512 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011294D+01 + MO Center= -6.3D-01, -6.8D-01, 7.9D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.849111 1 C s 25 -0.502331 6 C s + 2 0.098265 1 C s 6 -0.087112 1 C s + 26 -0.059535 6 C s 30 0.056179 6 C s + 16 -0.027149 2 C px + + Vector 3 Occ=2.000000D+00 E=-1.011232D+01 + MO Center= 5.9D-01, -7.1D-01, -1.8D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.848459 6 C s 1 0.501080 1 C s + 26 0.095747 6 C s 30 -0.077269 6 C s + 2 0.055057 1 C s 6 -0.039729 1 C s + 10 0.034426 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009623D+01 MO Center= 7.6D-02, 1.4D+00, -5.6D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985241 10 C s + 40 0.985243 10 C s 41 0.106672 10 C s + 45 -0.081979 10 C s 15 0.025542 2 C s - Vector 5 Occ=2.000000D+00 E=-8.096215D-01 + Vector 5 Occ=2.000000D+00 E=-8.096329D-01 MO Center= 6.5D-02, 1.6D-02, -6.3D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333323 2 C s 30 0.253409 6 C s - 6 0.222914 1 C s 45 0.191065 10 C s - 11 0.170994 2 C s 10 -0.163016 2 C s + 15 0.333334 2 C s 30 0.253445 6 C s + 6 0.222898 1 C s 45 0.191029 10 C s + 11 0.170998 2 C s 10 -0.163018 2 C s + 41 0.110152 10 C s 25 -0.105585 6 C s + 26 0.104028 6 C s 40 -0.099640 10 C s - Vector 6 Occ=2.000000D+00 E=-6.926047D-01 + Vector 6 Occ=2.000000D+00 E=-6.926137D-01 MO Center= -3.0D-01, -5.9D-01, 4.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.512460 1 C s 30 -0.408975 6 C s - 1 -0.166912 1 C s 2 0.157505 1 C s + 6 0.512390 1 C s 30 -0.409097 6 C s + 1 -0.166890 1 C s 2 0.157483 1 C s + 12 -0.148468 2 C px 25 0.133049 6 C s + 26 -0.124817 6 C s 21 0.101705 4 H s + 19 0.094610 3 H s 23 0.094276 5 H s - Vector 7 Occ=2.000000D+00 E=-6.780637D-01 + Vector 7 Occ=2.000000D+00 E=-6.780654D-01 MO Center= 1.9D-01, 4.1D-01, -2.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.416576 10 C s 30 -0.341436 6 C s - 6 -0.214333 1 C s 13 0.201264 2 C py - 41 0.174869 10 C s 40 -0.166453 10 C s + 45 0.416576 10 C s 30 -0.341285 6 C s + 6 -0.214505 1 C s 13 0.201282 2 C py + 41 0.174875 10 C s 40 -0.166461 10 C s + 25 0.111356 6 C s 26 -0.106854 6 C s + 49 0.099628 11 H s 51 0.093672 12 H s - Vector 8 Occ=2.000000D+00 E=-5.177824D-01 + Vector 8 Occ=2.000000D+00 E=-5.177844D-01 MO Center= 7.4D-02, 4.0D-01, 1.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.470094 2 C s 45 -0.272232 10 C s - 30 -0.211281 6 C s 43 -0.207851 10 C py - 6 -0.184995 1 C s 3 0.151901 1 C px - 27 -0.152013 6 C px + 15 0.470098 2 C s 45 -0.272232 10 C s + 30 -0.211290 6 C s 43 -0.207805 10 C py + 6 -0.185007 1 C s 3 0.151915 1 C px + 27 -0.152048 6 C px 11 0.136077 2 C s + 10 -0.133118 2 C s 51 -0.126733 12 H s - Vector 9 Occ=2.000000D+00 E=-4.518784D-01 + Vector 9 Occ=2.000000D+00 E=-4.518833D-01 MO Center= 1.4D-01, 1.4D-01, 4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.238706 10 C px 12 0.179410 2 C px - 4 -0.160004 1 C py 46 0.150328 10 C px + 42 0.238617 10 C px 12 0.179389 2 C px + 4 -0.159990 1 C py 46 0.150262 10 C px + 34 -0.148893 7 H s 28 0.142567 6 C py + 29 -0.138049 6 C pz 16 0.135979 2 C px + 51 0.129186 12 H s 49 -0.125356 11 H s - Vector 10 Occ=2.000000D+00 E=-4.456694D-01 + Vector 10 Occ=2.000000D+00 E=-4.456744D-01 MO Center= 7.3D-02, 2.2D-01, -4.4D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.230686 2 C py 43 -0.231830 10 C py - 27 0.193847 6 C px 3 -0.182926 1 C px - 17 0.161030 2 C py + 43 -0.231845 10 C py 13 0.230673 2 C py + 27 0.193830 6 C px 3 -0.182899 1 C px + 17 0.161033 2 C py 36 0.147920 8 H s + 45 -0.146554 10 C s 21 0.135383 4 H s + 31 0.134171 6 C px 47 -0.129249 10 C py - Vector 11 Occ=2.000000D+00 E=-4.395583D-01 + Vector 11 Occ=2.000000D+00 E=-4.395659D-01 MO Center= 1.2D-01, -4.6D-01, -3.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.247491 6 C pz 5 0.185136 1 C pz - 33 0.179896 6 C pz 38 -0.166636 9 H s + 29 0.247457 6 C pz 5 0.185082 1 C pz + 33 0.179872 6 C pz 38 -0.166626 9 H s + 39 -0.147141 9 H s 23 0.141357 5 H s + 42 0.140634 10 C px 9 0.133945 1 C pz + 14 0.132568 2 C pz 24 0.124422 5 H s - Vector 12 Occ=2.000000D+00 E=-3.916123D-01 + Vector 12 Occ=2.000000D+00 E=-3.916189D-01 MO Center= -4.7D-01, -9.0D-01, -2.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.314512 1 C pz 9 0.249761 1 C pz - 29 -0.222645 6 C pz 19 -0.202833 3 H s - 20 -0.186492 3 H s 33 -0.183984 6 C pz + 5 0.314525 1 C pz 9 0.249773 1 C pz + 29 -0.222625 6 C pz 19 -0.202843 3 H s + 20 -0.186501 3 H s 33 -0.183970 6 C pz + 23 0.148942 5 H s 34 -0.137287 7 H s + 24 0.132947 5 H s 38 0.130191 9 H s - Vector 13 Occ=2.000000D+00 E=-3.698312D-01 + Vector 13 Occ=2.000000D+00 E=-3.698327D-01 MO Center= -6.3D-01, -6.3D-02, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.281724 1 C py 8 0.224108 1 C py - 21 0.201609 4 H s 22 0.189148 4 H s - 42 0.182010 10 C px + 4 0.281690 1 C py 8 0.224087 1 C py + 21 0.201632 4 H s 22 0.189171 4 H s + 42 0.181995 10 C px 27 -0.146802 6 C px + 23 -0.141811 5 H s 24 -0.139373 5 H s + 51 0.137552 12 H s 52 0.137850 12 H s - Vector 14 Occ=2.000000D+00 E=-3.543980D-01 + Vector 14 Occ=2.000000D+00 E=-3.544075D-01 MO Center= 6.3D-01, -3.4D-01, -7.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.256533 6 C py 13 -0.230152 2 C py - 32 0.210455 6 C py 43 0.201078 10 C py - 37 0.195922 8 H s 36 0.189656 8 H s - 3 0.168697 1 C px + 28 0.256528 6 C py 13 -0.230198 2 C py + 32 0.210449 6 C py 43 0.201114 10 C py + 37 0.195882 8 H s 36 0.189626 8 H s + 3 0.168669 1 C px 17 -0.142515 2 C py + 35 -0.132307 7 H s 27 0.125228 6 C px - Vector 15 Occ=2.000000D+00 E=-3.326145D-01 + Vector 15 Occ=2.000000D+00 E=-3.326228D-01 MO Center= 1.2D-01, 2.7D-01, -1.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.281131 2 C px 3 -0.201822 1 C px - 16 0.199313 2 C px 27 -0.198501 6 C px - 28 0.196655 6 C py 42 -0.188234 10 C px - 50 0.176927 11 H s 7 -0.165583 1 C px - 46 -0.159623 10 C px 49 0.159274 11 H s + 12 0.281116 2 C px 3 -0.201817 1 C px + 16 0.199296 2 C px 27 -0.198484 6 C px + 28 0.196642 6 C py 42 -0.188281 10 C px + 50 0.176937 11 H s 7 -0.165579 1 C px + 46 -0.159660 10 C px 49 0.159294 11 H s - Vector 16 Occ=2.000000D+00 E=-2.390635D-01 + Vector 16 Occ=2.000000D+00 E=-2.390632D-01 MO Center= 4.4D-02, 6.3D-01, -4.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376698 10 C pz 44 0.348362 10 C pz - 18 0.315343 2 C pz 14 0.307353 2 C pz + 48 0.376675 10 C pz 44 0.348341 10 C pz + 18 0.315369 2 C pz 14 0.307377 2 C pz + 39 0.139717 9 H s 20 0.127017 3 H s + 24 -0.116009 5 H s 35 -0.101455 7 H s + 29 -0.094339 6 C pz 38 0.092935 9 H s - Vector 17 Occ=0.000000D+00 E= 3.969874D-02 + Vector 17 Occ=0.000000D+00 E= 3.969785D-02 MO Center= -8.1D-03, 5.4D-01, -4.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.638199 2 C pz 48 -0.640322 10 C pz - 14 0.379292 2 C pz 20 0.341123 3 H s - 44 -0.335605 10 C pz 39 0.265394 9 H s - 24 -0.218961 5 H s 35 -0.219609 7 H s + 18 0.638177 2 C pz 48 -0.640350 10 C pz + 14 0.379284 2 C pz 20 0.341115 3 H s + 44 -0.335614 10 C pz 39 0.265380 9 H s + 24 -0.218962 5 H s 35 -0.219618 7 H s + 9 0.129772 1 C pz 46 -0.083240 10 C px - Vector 18 Occ=0.000000D+00 E= 1.163117D-01 + Vector 18 Occ=0.000000D+00 E= 1.163078D-01 MO Center= 1.3D-01, -5.6D-01, -7.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.275579 6 C s 6 1.178828 1 C s - 39 -0.779595 9 H s 35 -0.668906 7 H s - 24 -0.650109 5 H s 20 -0.646204 3 H s - 45 0.593006 10 C s 37 -0.576547 8 H s - 22 -0.559594 4 H s 52 -0.477729 12 H s + 30 1.275669 6 C s 6 1.178774 1 C s + 39 -0.779720 9 H s 35 -0.668991 7 H s + 24 -0.650127 5 H s 20 -0.646235 3 H s + 45 0.592862 10 C s 37 -0.576485 8 H s + 22 -0.559486 4 H s 52 -0.477587 12 H s - Vector 19 Occ=0.000000D+00 E= 1.510091D-01 + Vector 19 Occ=0.000000D+00 E= 1.510047D-01 MO Center= 3.1D-01, -1.5D-01, -3.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.898530 8 H s 22 0.879992 4 H s - 32 -0.721343 6 C py 39 -0.708503 9 H s - 8 -0.605198 1 C py 35 -0.608121 7 H s - 52 0.559350 12 H s 47 -0.488652 10 C py - 31 -0.451649 6 C px 45 -0.443622 10 C s + 37 0.898710 8 H s 22 0.880086 4 H s + 32 -0.721327 6 C py 39 -0.708428 9 H s + 8 -0.605118 1 C py 35 -0.608004 7 H s + 52 0.559325 12 H s 47 -0.488669 10 C py + 31 -0.451730 6 C px 45 -0.443576 10 C s - Vector 20 Occ=0.000000D+00 E= 1.692875D-01 + Vector 20 Occ=0.000000D+00 E= 1.692890D-01 MO Center= -2.0D-01, 7.0D-01, 1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.010596 11 H s 52 -0.920725 12 H s - 46 0.840998 10 C px 22 0.740376 4 H s - 7 0.680599 1 C px 37 -0.492914 8 H s - 24 -0.478277 5 H s 31 0.478295 6 C px - 35 0.375656 7 H s 6 0.352680 1 C s + 50 1.010528 11 H s 52 -0.920593 12 H s + 46 0.840884 10 C px 22 0.740369 4 H s + 7 0.680621 1 C px 37 -0.492871 8 H s + 24 -0.478453 5 H s 31 0.478305 6 C px + 35 0.375800 7 H s 6 0.352953 1 C s - Vector 21 Occ=0.000000D+00 E= 1.819081D-01 + Vector 21 Occ=0.000000D+00 E= 1.819022D-01 MO Center= -2.3D-01, -9.2D-01, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.781782 1 C s 30 -1.403018 6 C s - 24 -1.087108 5 H s 20 -0.829442 3 H s - 39 0.803330 9 H s 37 0.752659 8 H s - 22 -0.566966 4 H s 35 0.462486 7 H s - 8 -0.369578 1 C py 31 -0.261235 6 C px + 6 1.781678 1 C s 30 -1.402932 6 C s + 24 -1.087052 5 H s 20 -0.829450 3 H s + 39 0.803372 9 H s 37 0.752773 8 H s + 22 -0.566967 4 H s 35 0.462280 7 H s + 8 -0.369601 1 C py 31 -0.261301 6 C px - Vector 22 Occ=0.000000D+00 E= 1.897811D-01 + Vector 22 Occ=0.000000D+00 E= 1.897748D-01 MO Center= 1.4D-01, -6.5D-01, -8.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.062748 7 H s 33 1.020191 6 C pz - 39 0.886642 9 H s 20 0.781587 3 H s - 45 0.736919 10 C s 9 0.712154 1 C pz - 24 -0.608476 5 H s 6 -0.526141 1 C s - 52 -0.484333 12 H s 18 -0.480191 2 C pz + 35 -1.063262 7 H s 33 1.020502 6 C pz + 39 0.886773 9 H s 20 0.781704 3 H s + 45 0.735815 10 C s 9 0.712306 1 C pz + 24 -0.608609 5 H s 6 -0.525876 1 C s + 52 -0.483749 12 H s 18 -0.480304 2 C pz - Vector 23 Occ=0.000000D+00 E= 1.991584D-01 - MO Center= 3.3D-01, 8.3D-01, 1.3D-01, r^2= 5.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.991630D-01 + MO Center= 3.3D-01, 8.4D-01, 1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.707134 10 C s 30 -1.037124 6 C s - 50 -1.010375 11 H s 52 -1.011223 12 H s - 37 0.778929 8 H s 35 0.592520 7 H s - 6 -0.587195 1 C s 17 -0.462549 2 C py - 22 0.461170 4 H s 24 0.443865 5 H s + 45 1.707684 10 C s 30 -1.037220 6 C s + 50 -1.010723 11 H s 52 -1.011633 12 H s + 37 0.778942 8 H s 35 0.591928 7 H s + 6 -0.587654 1 C s 17 -0.462734 2 C py + 22 0.461325 4 H s 24 0.443358 5 H s - Vector 24 Occ=0.000000D+00 E= 2.088960D-01 + Vector 24 Occ=0.000000D+00 E= 2.088885D-01 MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.269635 3 H s 9 1.088144 1 C pz - 24 -0.904902 5 H s 39 -0.854554 9 H s - 35 0.815986 7 H s 33 -0.782285 6 C pz - 15 0.396544 2 C s 22 -0.332523 4 H s - 30 -0.321642 6 C s 5 0.281565 1 C pz + 20 1.269683 3 H s 9 1.088270 1 C pz + 24 -0.905081 5 H s 39 -0.854363 9 H s + 35 0.815815 7 H s 33 -0.782090 6 C pz + 15 0.396578 2 C s 22 -0.332597 4 H s + 30 -0.321586 6 C s 5 0.281605 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.357459D-01 + Vector 25 Occ=0.000000D+00 E= 2.357456D-01 MO Center= -1.3D-01, 2.5D-01, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.109287 4 H s 37 -0.966149 8 H s - 8 -0.879683 1 C py 50 -0.854281 11 H s - 32 0.832165 6 C py 52 0.681739 12 H s - 46 -0.631320 10 C px 35 0.627702 7 H s - 24 -0.617682 5 H s 30 0.610007 6 C s + 22 1.109295 4 H s 37 -0.966067 8 H s + 8 -0.879707 1 C py 50 -0.854351 11 H s + 32 0.832166 6 C py 52 0.681747 12 H s + 46 -0.631333 10 C px 35 0.627622 7 H s + 24 -0.617647 5 H s 30 0.610155 6 C s - Vector 26 Occ=0.000000D+00 E= 2.576669D-01 + Vector 26 Occ=0.000000D+00 E= 2.576559D-01 MO Center= -8.5D-02, -3.6D-01, 6.4D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.898338 2 C s 30 -1.112514 6 C s - 31 1.081707 6 C px 6 -1.071300 1 C s - 7 -1.012834 1 C px 45 -0.752339 10 C s - 17 -0.691270 2 C py 8 -0.537208 1 C py - 47 0.372494 10 C py 39 0.362440 9 H s + 15 2.898209 2 C s 30 -1.112449 6 C s + 31 1.081726 6 C px 6 -1.071229 1 C s + 7 -1.012807 1 C px 45 -0.752439 10 C s + 17 -0.691290 2 C py 8 -0.537206 1 C py + 47 0.372386 10 C py 39 0.362453 9 H s - Vector 27 Occ=0.000000D+00 E= 3.456238D-01 + Vector 27 Occ=0.000000D+00 E= 3.456179D-01 MO Center= 1.4D-01, 1.8D-01, -7.5D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.398838 2 C px 46 -1.496123 10 C px - 30 -1.328551 6 C s 6 1.151982 1 C s - 52 1.142441 12 H s 50 -1.108931 11 H s - 31 0.990798 6 C px 7 0.980030 1 C px - 32 -0.970538 6 C py 8 0.892609 1 C py + 16 2.398750 2 C px 46 -1.496232 10 C px + 30 -1.328442 6 C s 6 1.151954 1 C s + 52 1.142555 12 H s 50 -1.109052 11 H s + 31 0.990729 6 C px 7 0.980027 1 C px + 32 -0.970476 6 C py 8 0.892577 1 C py - Vector 28 Occ=0.000000D+00 E= 4.368936D-01 + Vector 28 Occ=0.000000D+00 E= 4.368949D-01 MO Center= 7.7D-02, 1.2D+00, -5.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.119475 2 C py 45 -2.924129 10 C s - 47 2.885099 10 C py 15 2.334421 2 C s - 31 -0.934639 6 C px 7 0.834567 1 C px - 37 0.666305 8 H s 22 0.614956 4 H s - 8 -0.464364 1 C py 52 -0.456519 12 H s + 17 3.119437 2 C py 45 -2.924148 10 C s + 47 2.885108 10 C py 15 2.334516 2 C s + 31 -0.934596 6 C px 7 0.834533 1 C px + 37 0.666294 8 H s 22 0.614951 4 H s + 8 -0.464366 1 C py 52 -0.456503 12 H s - Vector 29 Occ=0.000000D+00 E= 6.485411D-01 + Vector 29 Occ=0.000000D+00 E= 6.485331D-01 MO Center= -2.5D-02, -6.3D-01, 3.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.646537 6 C px 7 -0.504720 1 C px - 8 0.497685 1 C py 27 -0.473230 6 C px - 3 0.440517 1 C px 21 -0.362107 4 H s - 15 0.356785 2 C s 36 -0.353603 8 H s - 43 0.311940 10 C py 4 -0.306168 1 C py + 31 0.646613 6 C px 7 -0.504760 1 C px + 8 0.497626 1 C py 27 -0.473260 6 C px + 3 0.440553 1 C px 21 -0.362092 4 H s + 15 0.356828 2 C s 36 -0.353607 8 H s + 43 0.311894 10 C py 4 -0.306133 1 C py + + Vector 30 Occ=0.000000D+00 E= 6.888350D-01 + MO Center= -5.0D-01, -1.1D-01, 9.5D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.717762 1 C px 8 0.701593 1 C py + 46 -0.686813 10 C px 32 -0.609894 6 C py + 3 -0.475882 1 C px 4 -0.472507 1 C py + 17 0.445605 2 C py 16 0.417695 2 C px + 28 0.384580 6 C py 42 0.360470 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.098618D-01 + MO Center= 1.1D-01, 2.9D-01, -3.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.608160 1 C pz 44 -0.598333 10 C pz + 48 0.581930 10 C pz 31 0.577632 6 C px + 17 -0.513674 2 C py 14 -0.478202 2 C pz + 33 0.437891 6 C pz 5 -0.334032 1 C pz + 32 -0.328497 6 C py 27 -0.280895 6 C px + + Vector 32 Occ=0.000000D+00 E= 7.192832D-01 + MO Center= 2.4D-01, -1.3D-01, 6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.924788 2 C py 7 0.784545 1 C px + 31 -0.751979 6 C px 15 -0.557209 2 C s + 28 -0.481124 6 C py 32 0.471173 6 C py + 27 0.463954 6 C px 45 -0.455670 10 C s + 43 0.435963 10 C py 3 -0.427507 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.687975D-01 + MO Center= 1.5D-01, -3.8D-01, 6.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.141649 6 C pz 9 -0.872766 1 C pz + 29 -0.652160 6 C pz 5 0.511309 1 C pz + 17 -0.405603 2 C py 38 0.330785 9 H s + 19 -0.326790 3 H s 48 0.325525 10 C pz + 23 0.311140 5 H s 30 -0.268101 6 C s + + Vector 34 Occ=0.000000D+00 E= 8.207917D-01 + MO Center= 1.5D-01, 4.3D-01, 5.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.951030 2 C py 45 -0.755235 10 C s + 48 0.750010 10 C pz 44 -0.721856 10 C pz + 8 -0.551312 1 C py 33 -0.519737 6 C pz + 30 0.409777 6 C s 32 -0.394745 6 C py + 31 -0.384360 6 C px 14 0.372975 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403900D-01 + MO Center= 4.2D-01, 9.1D-02, 8.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.971018 2 C px 12 -0.658692 2 C px + 7 0.654862 1 C px 45 -0.637781 10 C s + 17 0.625132 2 C py 32 -0.564536 6 C py + 6 0.453609 1 C s 36 -0.429195 8 H s + 31 0.401909 6 C px 43 0.364812 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.558751D-01 + MO Center= 1.2D-01, 1.1D+00, 4.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.657325 12 H s 47 0.636524 10 C py + 16 0.611731 2 C px 7 0.473919 1 C px + 49 -0.466973 11 H s 43 -0.462206 10 C py + 13 -0.445723 2 C py 8 0.377269 1 C py + 12 -0.378387 2 C px 45 0.373738 10 C s + + Vector 37 Occ=0.000000D+00 E= 8.742423D-01 + MO Center= -4.9D-01, 1.3D-01, 9.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.423604 2 C py 18 0.882016 2 C pz + 31 -0.794638 6 C px 8 -0.756879 1 C py + 9 -0.702566 1 C pz 45 -0.691198 10 C s + 30 0.672545 6 C s 16 -0.560448 2 C px + 14 -0.527480 2 C pz 20 -0.442004 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.310437D-01 + MO Center= -4.7D-02, -3.0D-01, -3.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.410162 6 C pz 9 1.259232 1 C pz + 18 -1.162128 2 C pz 17 1.080971 2 C py + 45 -0.787828 10 C s 8 -0.693321 1 C py + 24 -0.686197 5 H s 35 -0.676157 7 H s + 29 -0.597684 6 C pz 5 -0.534821 1 C pz + + Vector 39 Occ=0.000000D+00 E= 9.811905D-01 + MO Center= -1.8D-01, -8.1D-01, -6.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.259899 2 C py 45 -0.861882 10 C s + 8 -0.708816 1 C py 20 -0.563123 3 H s + 35 -0.561785 7 H s 19 0.513272 3 H s + 38 0.505493 9 H s 7 0.494344 1 C px + 34 0.466196 7 H s 13 -0.461827 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.919227D-01 + MO Center= 3.3D-01, -6.7D-02, -4.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.428281 2 C px 32 -1.286568 6 C py + 8 1.141881 1 C py 37 0.931856 8 H s + 46 -0.822928 10 C px 6 0.771250 1 C s + 52 0.717272 12 H s 31 -0.706493 6 C px + 30 -0.693939 6 C s 22 -0.671824 4 H s + + Vector 41 Occ=0.000000D+00 E= 1.041393D+00 + MO Center= -1.4D-01, -7.5D-01, -8.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.792916 3 H s 18 0.684116 2 C pz + 46 0.608055 10 C px 39 0.604025 9 H s + 19 -0.591177 3 H s 35 -0.542890 7 H s + 23 0.507171 5 H s 34 0.500179 7 H s + 52 -0.497162 12 H s 38 -0.494385 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.058438D+00 + MO Center= -5.9D-03, 8.1D-01, 5.9D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.749864 10 C px 52 -1.263792 12 H s + 50 1.231315 11 H s 42 -0.868213 10 C px + 24 0.729117 5 H s 8 0.627217 1 C py + 32 -0.615109 6 C py 37 0.567087 8 H s + 35 -0.511428 7 H s 31 -0.402805 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.082940D+00 + MO Center= 1.1D-01, -5.8D-01, -4.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.906430 9 H s 20 -0.819371 3 H s + 36 0.674873 8 H s 19 0.614773 3 H s + 38 -0.590908 9 H s 16 0.585403 2 C px + 33 0.558713 6 C pz 21 -0.492763 4 H s + 37 -0.487801 8 H s 6 0.463387 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.085937D+00 + MO Center= -3.1D-01, -7.9D-01, 2.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.833527 5 H s 46 -0.751805 10 C px + 35 -0.678888 7 H s 23 -0.665889 5 H s + 39 0.631955 9 H s 21 0.615766 4 H s + 34 0.617363 7 H s 9 -0.494182 1 C pz + 22 -0.476251 4 H s 20 -0.468727 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.118517D+00 + MO Center= -5.1D-01, -4.5D-02, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.140807 4 H s 21 -0.795923 4 H s + 45 0.611560 10 C s 36 -0.601855 8 H s + 50 -0.599080 11 H s 7 0.594901 1 C px + 17 -0.546895 2 C py 6 -0.541224 1 C s + 47 0.529773 10 C py 3 -0.517324 1 C px + + Vector 46 Occ=0.000000D+00 E= 1.141553D+00 + MO Center= 7.6D-01, -1.4D-01, -4.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.417414 2 C py 31 -1.278656 6 C px + 47 1.090056 10 C py 37 1.054629 8 H s + 52 -0.643665 12 H s 35 0.596644 7 H s + 45 -0.541729 10 C s 50 -0.537667 11 H s + 6 0.531967 1 C s 36 -0.505281 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.170340D+00 + MO Center= -1.6D-01, -1.1D-01, 1.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.952211 2 C py 45 -1.543651 10 C s + 47 1.420152 10 C py 7 1.031358 1 C px + 30 0.960230 6 C s 13 -0.723719 2 C py + 50 -0.625549 11 H s 15 0.590654 2 C s + 52 -0.547336 12 H s 23 -0.519176 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431621D+00 + MO Center= 9.1D-03, 5.3D-01, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.370852 10 C s 41 -1.273567 10 C s + 17 -0.993807 2 C py 11 -0.931310 2 C s + 15 0.893237 2 C s 50 -0.628743 11 H s + 52 -0.630594 12 H s 2 -0.555992 1 C s + 26 -0.501291 6 C s 6 0.479643 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.512233D+00 + MO Center= -3.1D-03, 7.4D-01, -3.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.096509 2 C px 46 -2.845270 10 C px + 30 -1.664392 6 C s 6 1.377501 1 C s + 12 -0.809634 2 C px 50 -0.795009 11 H s + 8 0.783959 1 C py 32 -0.767037 6 C py + 51 0.685153 12 H s 52 0.686675 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.757468D+00 + MO Center= 4.4D-02, 3.5D-01, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.527419 10 C s 6 -2.234004 1 C s + 17 -1.843396 2 C py 30 -1.816344 6 C s + 15 -1.509555 2 C s 41 -1.267647 10 C s + 47 -1.164498 10 C py 2 1.026352 1 C s + 26 0.978297 6 C s 11 0.646520 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.894320D+00 + MO Center= 1.9D-01, 3.1D-02, 4.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.176710 2 C s 30 -2.966710 6 C s + 45 -2.548707 10 C s 6 -2.050497 1 C s + 11 -1.657924 2 C s 26 1.051420 6 C s + 47 0.809115 10 C py 32 -0.754840 6 C py + 2 0.720820 1 C s 41 0.538903 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.051300D+00 + MO Center= -1.5D-01, -6.9D-01, 4.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.379728 1 C s 30 -3.823006 6 C s + 16 2.941540 2 C px 2 -1.564087 1 C s + 26 1.431415 6 C s 46 -0.992255 10 C px + 7 0.822070 1 C px 31 0.714715 6 C px + 32 -0.616404 6 C py 24 -0.486952 5 H s center of mass -------------- - x = 0.01575532 y = 0.02137742 z = 0.01655360 + x = 0.01576025 y = 0.02138466 z = 0.01655266 moments of inertia (a.u.) ------------------ - 196.227347525451 -4.205345566491 15.527000805157 - -4.205345566491 213.716990560806 6.144904798180 - 15.527000805157 6.144904798180 382.951788777497 + 196.228037241169 -4.205115206697 15.526446504601 + -4.205115206697 213.716049872044 6.144314633565 + 15.526446504601 6.144314633565 382.951568729802 Multipole analysis of the density --------------------------------- @@ -35894,19 +57295,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.025285 -0.190570 -0.190570 0.355855 - 1 0 1 0 -0.191541 0.205718 0.205718 -0.602976 - 1 0 0 1 -0.004965 -0.205134 -0.205134 0.405303 + 1 1 0 0 -0.025294 -0.190637 -0.190637 0.355980 + 1 0 1 0 -0.191219 0.205786 0.205786 -0.602792 + 1 0 0 1 -0.005010 -0.205144 -0.205144 0.405279 - 2 2 0 0 -18.913783 -74.998285 -74.998285 131.082787 - 2 1 1 0 0.209586 -1.403171 -1.403171 3.015928 - 2 1 0 1 -0.060158 4.923069 4.923069 -9.906296 - 2 0 2 0 -19.524314 -68.470124 -68.470124 117.415935 - 2 0 1 1 -0.138643 1.801599 1.801599 -3.741841 - 2 0 0 2 -20.642569 -16.740093 -16.740093 12.837617 + 2 2 0 0 -18.913456 -74.997799 -74.997799 131.082143 + 2 1 1 0 0.209582 -1.403123 -1.403123 3.015827 + 2 1 0 1 -0.060190 4.922878 4.922878 -9.905946 + 2 0 2 0 -19.523408 -68.469801 -68.469801 117.416193 + 2 0 1 1 -0.138767 1.801386 1.801386 -3.741539 + 2 0 0 2 -20.642370 -16.740022 -16.740022 12.837673 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -35927,28 +57389,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.429457 -1.246566 0.248147 0.000336 -0.001738 -0.002612 - 2 C 0.025181 0.211394 0.077410 0.005722 -0.009921 -0.009925 - 3 H -2.770556 -2.349276 -1.474467 -0.001549 0.000112 0.001388 - 4 H -4.018685 0.033275 0.518013 0.003218 -0.001491 -0.000333 - 5 H -2.379534 -2.582806 1.824750 0.000040 0.001370 -0.002188 - 6 C 2.349599 -1.371200 -0.133114 0.002012 -0.002031 0.014588 - 7 H 2.509610 -2.719974 1.446245 0.002258 0.005769 0.013262 - 8 H 4.079648 -0.242347 -0.201485 0.001055 -0.001727 -0.000267 - 9 H 1.977522 -2.099890 -2.064736 -0.018787 0.022190 -0.010183 - 10 C 0.142808 2.709774 -0.105166 0.000954 -0.005804 -0.008289 - 11 H -1.515650 3.869612 0.114368 0.005000 -0.004816 0.004650 - 12 H 1.944716 3.668018 -0.281046 -0.000260 -0.001911 -0.000092 + 1 C -2.429446 -1.246559 0.248140 0.000337 -0.001735 -0.002609 + 2 C 0.025189 0.211411 0.077387 0.005728 -0.009920 -0.009926 + 3 H -2.770555 -2.349288 -1.474477 -0.001550 0.000111 0.001387 + 4 H -4.018677 0.033274 0.518009 0.003216 -0.001491 -0.000332 + 5 H -2.379520 -2.582803 1.824754 0.000038 0.001369 -0.002188 + 6 C 2.349600 -1.371201 -0.133108 0.002015 -0.002027 0.014593 + 7 H 2.509600 -2.719961 1.446271 0.002258 0.005768 0.013260 + 8 H 4.079636 -0.242354 -0.201491 0.001052 -0.001729 -0.000267 + 9 H 1.977505 -2.099896 -2.064741 -0.018786 0.022187 -0.010187 + 10 C 0.142812 2.709789 -0.105147 0.000954 -0.005806 -0.008288 + 11 H -1.515651 3.869598 0.114360 0.005000 -0.004815 0.004651 + 12 H 1.944709 3.668005 -0.281039 -0.000263 -0.001912 -0.000094 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.36323036837175 + neb: final energy -156.36322958192426 neb: running bead 3 NWChem DFT Module @@ -35958,6 +57420,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -35974,9 +57446,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -36005,7 +57477,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -36017,316 +57489,574 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 237.9 - Time prior to 1st pass: 237.9 + Time after variat. SCF: 42.3 + Time prior to 1st pass: 42.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216101 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.837D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152441 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3297829592 -2.77D+02 6.83D-04 9.00D-04 238.6 - d= 0,ls=0.0,diis 2 -156.3299603394 -1.77D-04 1.94D-04 4.01D-05 238.9 - d= 0,ls=0.0,diis 3 -156.3299612912 -9.52D-07 8.84D-05 3.94D-05 239.2 - d= 0,ls=0.0,diis 4 -156.3299661962 -4.90D-06 1.32D-05 2.73D-07 239.5 - d= 0,ls=0.0,diis 5 -156.3299662355 -3.93D-08 4.77D-06 4.35D-08 239.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3299662400 -4.51D-09 1.79D-06 1.35D-08 240.1 - d= 0,ls=0.0,diis 7 -156.3299662418 -1.81D-09 5.97D-07 2.14D-10 240.4 + d= 0,ls=0.0,diis 1 -156.3297813428 -2.77D+02 6.83D-04 9.00D-04 42.4 + d= 0,ls=0.0,diis 2 -156.3299586539 -1.77D-04 1.95D-04 4.03D-05 42.4 + d= 0,ls=0.0,diis 3 -156.3299595918 -9.38D-07 8.89D-05 3.97D-05 42.4 + d= 0,ls=0.0,diis 4 -156.3299645445 -4.95D-06 1.25D-05 2.58D-07 42.5 + d= 0,ls=0.0,diis 5 -156.3299645838 -3.93D-08 4.24D-06 2.60D-08 42.5 - Total DFT energy = -156.329966241798 - One electron energy = -447.707308556263 - Coulomb energy = 195.121564162913 - Exchange-Corr. energy = -24.601013942939 - Nuclear repulsion energy = 120.856792094491 + Total DFT energy = -156.329964583790 + One electron energy = -447.707739294921 + Coulomb energy = 195.121963846645 + Exchange-Corr. energy = -24.601033783155 + Nuclear repulsion energy = 120.856844647641 - Numeric. integr. density = 31.999975186564 + Numeric. integr. density = 31.999975184887 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009020D+01 + Vector 1 Occ=2.000000D+00 E=-1.012692D+01 + MO Center= 2.2D-02, 9.1D-02, 7.3D-02, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.984872 2 C s 11 0.111048 2 C s + 15 -0.098498 2 C s 25 -0.039296 6 C s + 45 0.033258 10 C s 1 -0.028715 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.012043D+01 + MO Center= 1.2D+00, -7.2D-01, -1.1D-02, r^2= 4.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.984671 6 C s 26 0.111921 6 C s + 30 -0.091163 6 C s 1 -0.042330 1 C s + 10 0.038214 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011389D+01 + MO Center= -1.3D+00, -6.9D-01, 1.4D-01, r^2= 4.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985019 1 C s 2 0.112442 1 C s + 6 -0.094896 1 C s 25 0.040486 6 C s + 10 0.029933 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009021D+01 MO Center= 9.3D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985384 10 C s + 40 0.985384 10 C s 41 0.106943 10 C s + 45 -0.082534 10 C s 15 0.025438 2 C s - Vector 5 Occ=2.000000D+00 E=-8.191286D-01 + Vector 5 Occ=2.000000D+00 E=-8.191228D-01 MO Center= 1.2D-01, -2.5D-02, -1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.351436 2 C s 30 0.255359 6 C s - 6 0.203888 1 C s 45 0.173597 10 C s - 11 0.168622 2 C s 10 -0.165131 2 C s + 15 0.351427 2 C s 30 0.255358 6 C s + 6 0.203888 1 C s 45 0.173609 10 C s + 11 0.168619 2 C s 10 -0.165130 2 C s + 25 -0.109132 6 C s 26 0.107207 6 C s + 41 0.105471 10 C s 40 -0.095162 10 C s - Vector 6 Occ=2.000000D+00 E=-6.957049D-01 + Vector 6 Occ=2.000000D+00 E=-6.957004D-01 MO Center= -5.3D-01, -5.6D-01, 8.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.546658 1 C s 30 -0.343248 6 C s - 1 -0.178231 1 C s 2 0.168310 1 C s - 12 -0.151821 2 C px + 6 0.546662 1 C s 30 -0.343232 6 C s + 1 -0.178232 1 C s 2 0.168312 1 C s + 12 -0.151817 2 C px 25 0.112417 6 C s + 21 0.107669 4 H s 26 -0.105511 6 C s + 19 0.101841 3 H s 23 0.101672 5 H s - Vector 7 Occ=2.000000D+00 E=-6.754189D-01 + Vector 7 Occ=2.000000D+00 E=-6.754178D-01 MO Center= 3.2D-01, 4.4D-01, -2.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.418537 10 C s 30 -0.373970 6 C s - 13 0.204587 2 C py 41 0.174705 10 C s - 40 -0.167507 10 C s + 45 0.418540 10 C s 30 -0.373980 6 C s + 13 0.204581 2 C py 41 0.174705 10 C s + 40 -0.167506 10 C s 6 -0.134465 1 C s + 25 0.122694 6 C s 26 -0.118444 6 C s + 49 0.104306 11 H s 51 0.091399 12 H s - Vector 8 Occ=2.000000D+00 E=-5.183958D-01 + Vector 8 Occ=2.000000D+00 E=-5.183929D-01 MO Center= 2.3D-01, 2.1D-01, 4.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.470026 2 C s 45 -0.260760 10 C s - 30 -0.246995 6 C s 43 -0.186713 10 C py - 6 -0.183900 1 C s 27 -0.169696 6 C px - 3 0.150258 1 C px + 15 0.470023 2 C s 45 -0.260750 10 C s + 30 -0.246995 6 C s 43 -0.186725 10 C py + 6 -0.183898 1 C s 27 -0.169691 6 C px + 3 0.150252 1 C px 10 -0.126036 2 C s + 11 0.124896 2 C s 51 -0.119238 12 H s - Vector 9 Occ=2.000000D+00 E=-4.629631D-01 + Vector 9 Occ=2.000000D+00 E=-4.629607D-01 MO Center= 3.1D-01, -3.1D-01, 8.1D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.212679 6 C pz 42 -0.166744 10 C px - 34 0.164863 7 H s 33 0.160801 6 C pz + 29 0.212676 6 C pz 42 -0.166757 10 C px + 34 0.164860 7 H s 33 0.160799 6 C pz + 12 -0.145460 2 C px 4 0.133313 1 C py + 35 0.123824 7 H s 28 -0.122260 6 C py + 19 -0.119575 3 H s 14 0.118738 2 C pz - Vector 10 Occ=2.000000D+00 E=-4.469966D-01 + Vector 10 Occ=2.000000D+00 E=-4.469939D-01 MO Center= 3.7D-02, 2.4D-01, 4.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.237021 10 C py 13 0.230284 2 C py - 27 0.190500 6 C px 3 -0.178712 1 C px - 17 0.171693 2 C py 45 -0.171674 10 C s + 43 -0.237026 10 C py 13 0.230287 2 C py + 27 0.190494 6 C px 3 -0.178722 1 C px + 17 0.171692 2 C py 45 -0.171658 10 C s + 36 0.142314 8 H s 21 0.137887 4 H s + 31 0.126696 6 C px 47 -0.126376 10 C py - Vector 11 Occ=2.000000D+00 E=-4.352180D-01 + Vector 11 Occ=2.000000D+00 E=-4.352171D-01 MO Center= -1.5D-01, 5.6D-02, -1.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.215719 10 C px 5 0.181210 1 C pz - 29 0.153712 6 C pz 23 0.150225 5 H s + 42 0.215730 10 C px 5 0.181200 1 C pz + 29 0.153722 6 C pz 23 0.150221 5 H s + 46 0.142550 10 C px 49 -0.142094 11 H s + 12 0.141054 2 C px 9 0.135263 1 C pz + 39 -0.132383 9 H s 38 -0.130187 9 H s - Vector 12 Occ=2.000000D+00 E=-3.939163D-01 + Vector 12 Occ=2.000000D+00 E=-3.939140D-01 MO Center= -5.8D-01, -7.2D-01, -6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.300996 1 C pz 9 0.240097 1 C pz - 19 -0.212080 3 H s 20 -0.195460 3 H s - 29 -0.193788 6 C pz 33 -0.168440 6 C pz + 5 0.301005 1 C pz 9 0.240104 1 C pz + 19 -0.212082 3 H s 20 -0.195462 3 H s + 29 -0.193780 6 C pz 33 -0.168435 6 C pz + 34 -0.124707 7 H s 38 0.118713 9 H s + 23 0.108121 5 H s 35 -0.105145 7 H s - Vector 13 Occ=2.000000D+00 E=-3.713265D-01 + Vector 13 Occ=2.000000D+00 E=-3.713248D-01 MO Center= -5.5D-01, -5.2D-02, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.275028 1 C py 8 0.218968 1 C py - 42 0.192822 10 C px 21 0.188708 4 H s - 22 0.174285 4 H s 23 -0.163563 5 H s - 24 -0.160288 5 H s + 4 0.275040 1 C py 8 0.218976 1 C py + 42 0.192828 10 C px 21 0.188702 4 H s + 22 0.174280 4 H s 23 -0.163567 5 H s + 24 -0.160295 5 H s 51 0.146439 12 H s + 52 0.145932 12 H s 27 -0.139512 6 C px - Vector 14 Occ=2.000000D+00 E=-3.500516D-01 + Vector 14 Occ=2.000000D+00 E=-3.500475D-01 MO Center= 4.0D-01, -2.5D-01, 5.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.241114 1 C px 37 0.209151 8 H s - 27 0.189909 6 C px 36 0.187558 8 H s - 7 0.184728 1 C px 12 -0.185434 2 C px - 13 -0.173183 2 C py 28 0.167737 6 C py - 31 0.153966 6 C px + 3 0.241124 1 C px 37 0.209158 8 H s + 27 0.189917 6 C px 36 0.187564 8 H s + 7 0.184736 1 C px 12 -0.185443 2 C px + 13 -0.173175 2 C py 28 0.167735 6 C py + 31 0.153970 6 C px 43 0.142042 10 C py - Vector 15 Occ=2.000000D+00 E=-3.262148D-01 - MO Center= 3.8D-01, 1.3D-02, -4.0D-02, r^2= 3.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.262091D-01 + MO Center= 3.8D-01, 1.2D-02, -4.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.268470 6 C py 12 0.228343 2 C px - 32 0.212430 6 C py 16 0.173823 2 C px - 50 0.167405 11 H s 39 -0.159580 9 H s + 28 0.268475 6 C py 12 0.228347 2 C px + 32 0.212437 6 C py 16 0.173829 2 C px + 50 0.167395 11 H s 39 -0.159592 9 H s + 42 -0.148001 10 C px 49 0.147162 11 H s + 27 -0.135723 6 C px 13 -0.132547 2 C py - Vector 16 Occ=2.000000D+00 E=-2.283400D-01 + Vector 16 Occ=2.000000D+00 E=-2.283380D-01 MO Center= 1.4D-01, 5.8D-01, -1.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.377002 10 C pz 44 0.345072 10 C pz - 18 0.308935 2 C pz 14 0.283267 2 C pz - 39 0.172675 9 H s + 48 0.377013 10 C pz 44 0.345080 10 C pz + 18 0.308926 2 C pz 14 0.283258 2 C pz + 39 0.172674 9 H s 29 -0.131234 6 C pz + 33 -0.124659 6 C pz 20 0.120047 3 H s + 38 0.108292 9 H s 24 -0.097421 5 H s - Vector 17 Occ=0.000000D+00 E= 3.946800D-02 + Vector 17 Occ=0.000000D+00 E= 3.947325D-02 MO Center= -3.0D-02, 4.9D-01, -1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.660948 2 C pz 48 -0.622688 10 C pz - 20 0.411007 3 H s 14 0.380369 2 C pz - 39 0.325370 9 H s 44 -0.317946 10 C pz - 24 -0.164572 5 H s 35 -0.164468 7 H s - 45 0.158014 10 C s + 18 0.660964 2 C pz 48 -0.622688 10 C pz + 20 0.411002 3 H s 14 0.380372 2 C pz + 39 0.325333 9 H s 44 -0.317944 10 C pz + 24 -0.164608 5 H s 35 -0.164502 7 H s + 45 0.157999 10 C s 9 0.148751 1 C pz - Vector 18 Occ=0.000000D+00 E= 9.515102D-02 + Vector 18 Occ=0.000000D+00 E= 9.515056D-02 MO Center= 6.5D-01, -8.8D-01, -3.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.224432 6 C s 39 -1.072011 9 H s - 6 0.703747 1 C s 35 -0.695272 7 H s - 24 -0.490802 5 H s 20 -0.456585 3 H s - 32 -0.428141 6 C py 45 0.363662 10 C s - 33 -0.360824 6 C pz 8 -0.286793 1 C py + 30 1.224427 6 C s 39 -1.072049 9 H s + 6 0.703723 1 C s 35 -0.695248 7 H s + 24 -0.490776 5 H s 20 -0.456596 3 H s + 32 -0.428142 6 C py 45 0.363652 10 C s + 33 -0.360839 6 C pz 8 -0.286793 1 C py - Vector 19 Occ=0.000000D+00 E= 1.398931D-01 + Vector 19 Occ=0.000000D+00 E= 1.398941D-01 MO Center= 1.7D-01, 1.9D-01, 2.4D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.072225 1 C s 22 -0.990538 4 H s - 37 -0.977195 8 H s 52 -0.682677 12 H s - 45 0.579356 10 C s 31 0.536507 6 C px - 47 0.518752 10 C py 39 0.489586 9 H s - 32 0.485809 6 C py 50 -0.453133 11 H s + 6 1.072226 1 C s 22 -0.990541 4 H s + 37 -0.977170 8 H s 52 -0.682709 12 H s + 45 0.579429 10 C s 31 0.536506 6 C px + 47 0.518766 10 C py 39 0.489568 9 H s + 32 0.485786 6 C py 50 -0.453184 11 H s - Vector 20 Occ=0.000000D+00 E= 1.699077D-01 + Vector 20 Occ=0.000000D+00 E= 1.699104D-01 MO Center= -1.8D-02, 6.0D-01, 8.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.993213 11 H s 52 -0.855386 12 H s - 46 0.809062 10 C px 22 0.791786 4 H s - 7 0.714944 1 C px 37 -0.631184 8 H s - 35 0.570672 7 H s 31 0.438860 6 C px - 33 -0.439245 6 C pz 16 0.274705 2 C px + 50 0.993211 11 H s 52 -0.855442 12 H s + 46 0.809097 10 C px 22 0.791814 4 H s + 7 0.714946 1 C px 37 -0.631233 8 H s + 35 0.570617 7 H s 31 0.438883 6 C px + 33 -0.439202 6 C pz 16 0.274670 2 C px - Vector 21 Occ=0.000000D+00 E= 1.737819D-01 + Vector 21 Occ=0.000000D+00 E= 1.737828D-01 MO Center= -3.5D-01, -1.0D+00, 3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.423517 5 H s 6 -1.066307 1 C s - 39 -0.811115 9 H s 8 0.735233 1 C py - 33 -0.681782 6 C pz 30 0.643146 6 C s - 35 0.536287 7 H s 37 -0.531611 8 H s - 9 -0.397692 1 C pz 20 0.399036 3 H s + 24 1.423548 5 H s 6 -1.066364 1 C s + 39 -0.811077 9 H s 8 0.735240 1 C py + 33 -0.681735 6 C pz 30 0.643180 6 C s + 35 0.536218 7 H s 37 -0.531619 8 H s + 9 -0.397697 1 C pz 20 0.399065 3 H s - Vector 22 Occ=0.000000D+00 E= 1.831299D-01 - MO Center= -4.2D-02, -7.6D-01, 6.5D-03, r^2= 5.6D+00 + Vector 22 Occ=0.000000D+00 E= 1.831316D-01 + MO Center= -4.1D-02, -7.6D-01, 6.5D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.473327 1 C s 35 1.158879 7 H s - 20 -1.094451 3 H s 30 -0.856914 6 C s - 33 -0.730016 6 C pz 22 -0.574409 4 H s - 45 -0.516531 10 C s 52 0.464955 12 H s - 37 0.439350 8 H s 9 -0.433618 1 C pz + 6 1.473302 1 C s 35 1.158933 7 H s + 20 -1.094402 3 H s 30 -0.856832 6 C s + 33 -0.730078 6 C pz 22 -0.574400 4 H s + 45 -0.516610 10 C s 52 0.464959 12 H s + 37 0.439249 8 H s 9 -0.433612 1 C pz - Vector 23 Occ=0.000000D+00 E= 2.018828D-01 + Vector 23 Occ=0.000000D+00 E= 2.018849D-01 MO Center= 6.4D-01, 9.5D-01, 6.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.748510 10 C s 30 -1.285211 6 C s - 52 -1.079785 12 H s 50 -1.048899 11 H s - 37 0.900450 8 H s 35 0.614394 7 H s - 6 -0.504191 1 C s 17 -0.488886 2 C py - 47 0.411008 10 C py 33 -0.376226 6 C pz + 45 1.748488 10 C s 30 -1.285246 6 C s + 52 -1.079755 12 H s 50 -1.048888 11 H s + 37 0.900514 8 H s 35 0.614421 7 H s + 6 -0.504144 1 C s 17 -0.488866 2 C py + 47 0.410981 10 C py 33 -0.376252 6 C pz - Vector 24 Occ=0.000000D+00 E= 2.099860D-01 + Vector 24 Occ=0.000000D+00 E= 2.099894D-01 MO Center= -9.1D-01, -9.1D-01, -1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.389764 3 H s 9 1.209053 1 C pz - 24 -0.895812 5 H s 22 -0.681028 4 H s - 35 0.562332 7 H s 15 0.527938 2 C s - 39 -0.522825 9 H s 30 -0.461798 6 C s - 33 -0.442509 6 C pz 45 -0.442383 10 C s + 20 1.389791 3 H s 9 1.209056 1 C pz + 24 -0.895788 5 H s 22 -0.680988 4 H s + 35 0.562348 7 H s 15 0.527966 2 C s + 39 -0.522862 9 H s 30 -0.461779 6 C s + 33 -0.442532 6 C pz 45 -0.442390 10 C s - Vector 25 Occ=0.000000D+00 E= 2.381784D-01 + Vector 25 Occ=0.000000D+00 E= 2.381806D-01 MO Center= -2.0D-01, 2.7D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.063855 4 H s 50 -0.965579 11 H s - 8 -0.873812 1 C py 37 -0.859927 8 H s - 32 0.797028 6 C py 24 -0.713117 5 H s - 35 0.705967 7 H s 52 0.669164 12 H s - 46 -0.665115 10 C px 30 0.626226 6 C s + 22 1.063879 4 H s 50 -0.965609 11 H s + 8 -0.873797 1 C py 37 -0.859940 8 H s + 32 0.797016 6 C py 24 -0.713075 5 H s + 35 0.705939 7 H s 52 0.669184 12 H s + 46 -0.665140 10 C px 30 0.626252 6 C s - Vector 26 Occ=0.000000D+00 E= 2.620196D-01 + Vector 26 Occ=0.000000D+00 E= 2.620250D-01 MO Center= -2.2D-01, -3.6D-01, 6.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.923932 2 C s 6 -1.150361 1 C s - 31 1.070033 6 C px 7 -1.059447 1 C px - 30 -1.020246 6 C s 45 -0.738629 10 C s - 17 -0.709222 2 C py 8 -0.595188 1 C py - 50 0.392708 11 H s 47 0.351463 10 C py + 15 2.923964 2 C s 6 -1.150360 1 C s + 31 1.070030 6 C px 7 -1.059441 1 C px + 30 -1.020265 6 C s 45 -0.738632 10 C s + 17 -0.709213 2 C py 8 -0.595206 1 C py + 50 0.392680 11 H s 47 0.351483 10 C py - Vector 27 Occ=0.000000D+00 E= 3.463631D-01 + Vector 27 Occ=0.000000D+00 E= 3.463683D-01 MO Center= 2.7D-01, 1.5D-01, -3.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.423852 2 C px 30 -1.507994 6 C s - 46 -1.471256 10 C px 52 1.150188 12 H s - 6 1.131830 1 C s 31 1.093997 6 C px - 50 -1.069765 11 H s 32 -0.989791 6 C py - 7 0.933166 1 C px 8 0.848809 1 C py + 16 2.423874 2 C px 30 -1.507972 6 C s + 46 -1.471262 10 C px 52 1.150189 12 H s + 6 1.131865 1 C s 31 1.093985 6 C px + 50 -1.069780 11 H s 32 -0.989792 6 C py + 7 0.933194 1 C px 8 0.848830 1 C py - Vector 28 Occ=0.000000D+00 E= 4.301959D-01 + Vector 28 Occ=0.000000D+00 E= 4.302004D-01 MO Center= 1.1D-01, 1.1D+00, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.093025 2 C py 45 -2.941020 10 C s - 47 2.806998 10 C py 15 2.295810 2 C s - 31 -0.956451 6 C px 7 0.806614 1 C px - 37 0.676189 8 H s 22 0.563308 4 H s - 52 -0.471031 12 H s 30 0.463437 6 C s + 17 3.093046 2 C py 45 -2.941010 10 C s + 47 2.807015 10 C py 15 2.295775 2 C s + 31 -0.956469 6 C px 7 0.806637 1 C px + 37 0.676194 8 H s 22 0.563311 4 H s + 52 -0.471031 12 H s 30 0.463444 6 C s - Vector 29 Occ=0.000000D+00 E= 6.481338D-01 + Vector 29 Occ=0.000000D+00 E= 6.481376D-01 MO Center= -5.8D-02, -6.7D-01, 6.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.681916 6 C px 8 0.557732 1 C py - 27 -0.490786 6 C px 7 -0.462617 1 C px - 3 0.429633 1 C px 15 0.370378 2 C s - 21 -0.367140 4 H s 36 -0.329358 8 H s - 4 -0.318930 1 C py 43 0.297096 10 C py + 31 0.681901 6 C px 8 0.557749 1 C py + 27 -0.490777 6 C px 7 -0.462584 1 C px + 3 0.429622 1 C px 15 0.370365 2 C s + 21 -0.367141 4 H s 36 -0.329363 8 H s + 4 -0.318935 1 C py 43 0.297104 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.825418D-01 + MO Center= -6.4D-01, -1.6D-01, -1.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.775485 1 C px 17 0.619441 2 C py + 8 0.611492 1 C py 46 -0.597340 10 C px + 3 -0.515528 1 C px 32 -0.517390 6 C py + 4 -0.447723 1 C py 6 0.392038 1 C s + 15 -0.390374 2 C s 9 -0.374223 1 C pz + + Vector 31 Occ=0.000000D+00 E= 7.231100D-01 + MO Center= -4.6D-01, 2.0D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.702706 1 C pz 44 -0.589194 10 C pz + 7 0.556124 1 C px 48 0.510936 10 C pz + 14 -0.480236 2 C pz 17 0.414527 2 C py + 5 -0.398375 1 C pz 19 0.360915 3 H s + 3 -0.313516 1 C px 8 0.309496 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.257483D-01 + MO Center= 7.6D-01, -2.3D-01, -6.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.937472 2 C py 31 -0.924977 6 C px + 32 0.632179 6 C py 28 -0.574401 6 C py + 45 -0.510680 10 C s 27 0.502998 6 C px + 7 0.485741 1 C px 15 -0.484572 2 C s + 43 0.449880 10 C py 30 0.402604 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.731324D-01 + MO Center= 4.9D-01, -7.1D-02, -9.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.102396 6 C pz 17 -0.817179 2 C py + 29 -0.641978 6 C pz 48 0.627443 10 C pz + 9 -0.492709 1 C pz 44 -0.460339 10 C pz + 18 -0.451026 2 C pz 45 0.449445 10 C s + 30 -0.440798 6 C s 31 0.416464 6 C px + + Vector 34 Occ=0.000000D+00 E= 8.038047D-01 + MO Center= 2.1D-02, 1.2D-01, 3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.305399 2 C py 45 -0.920830 10 C s + 8 -0.771086 1 C py 44 -0.609994 10 C pz + 9 -0.559556 1 C pz 30 0.494944 6 C s + 48 0.447628 10 C pz 6 0.414894 1 C s + 46 0.416069 10 C px 32 -0.404292 6 C py + + Vector 35 Occ=0.000000D+00 E= 8.341731D-01 + MO Center= 6.8D-01, -3.0D-02, 2.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.691495 2 C px 18 0.643615 2 C pz + 9 -0.545791 1 C pz 12 -0.541488 2 C px + 33 0.539014 6 C pz 31 0.513116 6 C px + 48 -0.504863 10 C pz 39 0.479286 9 H s + 14 -0.460139 2 C pz 34 -0.424650 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.605100D-01 + MO Center= -7.7D-02, 1.2D+00, 1.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.692401 11 H s 17 -0.610386 2 C py + 16 0.597462 2 C px 47 -0.572999 10 C py + 51 0.563025 12 H s 13 0.522527 2 C py + 31 0.498162 6 C px 18 -0.386367 2 C pz + 9 0.373946 1 C pz 30 -0.342310 6 C s + + Vector 37 Occ=0.000000D+00 E= 8.690485D-01 + MO Center= -2.9D-01, 5.2D-03, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.994375 2 C px 7 0.746836 1 C px + 18 -0.697432 2 C pz 8 0.563176 1 C py + 12 -0.508971 2 C px 31 0.501259 6 C px + 14 0.485041 2 C pz 39 -0.427762 9 H s + 47 0.414798 10 C py 51 -0.357301 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.238066D-01 + MO Center= -7.2D-02, -4.2D-01, -9.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.327661 6 C pz 17 1.203947 2 C py + 9 1.174166 1 C pz 18 -1.017741 2 C pz + 8 -0.866274 1 C py 45 -0.862765 10 C s + 24 -0.717900 5 H s 39 0.707499 9 H s + 35 -0.673883 7 H s 29 -0.615182 6 C pz + + Vector 39 Occ=0.000000D+00 E= 9.824661D-01 + MO Center= 8.0D-01, -9.6D-02, -1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.481370 2 C px 32 -1.343047 6 C py + 37 1.104563 8 H s 46 -0.985764 10 C px + 6 0.893863 1 C s 52 0.799495 12 H s + 8 0.716024 1 C py 31 -0.713941 6 C px + 35 -0.711854 7 H s 30 -0.567222 6 C s + + Vector 40 Occ=0.000000D+00 E= 9.915134D-01 + MO Center= -4.4D-01, -6.2D-01, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.100205 2 C py 8 1.053956 1 C py + 20 0.803987 3 H s 45 0.787997 10 C s + 22 -0.655449 4 H s 4 -0.600230 1 C py + 7 -0.550776 1 C px 19 -0.545686 3 H s + 38 -0.518971 9 H s 35 0.480970 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.025007D+00 + MO Center= 2.3D-01, -6.9D-01, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.775922 7 H s 34 -0.707151 7 H s + 18 -0.656070 2 C pz 39 -0.657400 9 H s + 8 -0.571541 1 C py 22 0.568309 4 H s + 20 -0.425025 3 H s 23 -0.410289 5 H s + 38 0.402211 9 H s 32 0.397728 6 C py + + Vector 42 Occ=0.000000D+00 E= 1.061019D+00 + MO Center= -1.9D-01, 3.0D-01, 1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.501456 10 C px 52 -1.112036 12 H s + 50 1.078734 11 H s 24 0.957910 5 H s + 42 -0.748488 10 C px 35 -0.680183 7 H s + 32 -0.570171 6 C py 8 0.563125 1 C py + 37 0.539496 8 H s 20 -0.512082 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.078316D+00 + MO Center= -1.9D-01, -2.9D-01, -4.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.029063 3 H s 39 -0.834171 9 H s + 19 -0.704461 3 H s 52 -0.677809 12 H s + 50 0.661743 11 H s 46 0.630476 10 C px + 24 -0.531443 5 H s 38 0.515575 9 H s + 36 -0.502719 8 H s 6 -0.493876 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.088072D+00 + MO Center= -8.2D-01, -4.2D-01, 2.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.904137 10 C px 21 0.848187 4 H s + 22 -0.651391 4 H s 23 -0.634424 5 H s + 24 0.589528 5 H s 32 0.533102 6 C py + 31 0.487930 6 C px 52 0.482274 12 H s + 16 -0.471612 2 C px 42 0.452902 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.126701D+00 + MO Center= -6.8D-01, -6.7D-01, 3.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.135775 4 H s 17 1.092959 2 C py + 31 -1.009306 6 C px 7 -0.769343 1 C px + 45 -0.763612 10 C s 6 0.722574 1 C s + 21 0.677646 4 H s 34 -0.662761 7 H s + 3 0.612875 1 C px 35 0.586937 7 H s + + Vector 46 Occ=0.000000D+00 E= 1.142436D+00 + MO Center= 7.7D-01, 6.4D-01, -7.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.474720 10 C py 17 1.383571 2 C py + 50 -0.979105 11 H s 37 0.964089 8 H s + 31 -0.910121 6 C px 52 -0.815219 12 H s + 36 -0.669003 8 H s 43 -0.643380 10 C py + 32 0.550874 6 C py 16 -0.500237 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.184196D+00 + MO Center= 3.6D-01, -3.0D-01, -5.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.862198 2 C py 45 -1.720595 10 C s + 47 1.071467 10 C py 30 0.921135 6 C s + 7 0.876648 1 C px 15 0.772845 2 C s + 13 -0.689634 2 C py 16 0.650803 2 C px + 6 0.610775 1 C s 36 0.541644 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.450154D+00 + MO Center= -6.6D-02, 5.3D-01, -7.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.494984 10 C s 41 -1.276343 10 C s + 17 -1.083677 2 C py 11 -0.897009 2 C s + 15 0.779475 2 C s 16 -0.752351 2 C px + 52 -0.727021 12 H s 30 0.646792 6 C s + 2 -0.626397 1 C s 50 -0.545074 11 H s + + Vector 49 Occ=0.000000D+00 E= 1.491176D+00 + MO Center= 2.3D-02, 8.0D-01, -9.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.953635 2 C px 46 -2.761036 10 C px + 30 -2.021765 6 C s 6 1.514479 1 C s + 50 -0.885314 11 H s 12 -0.766519 2 C px + 51 0.705988 12 H s 8 0.692174 1 C py + 45 0.685028 10 C s 49 -0.657055 11 H s + + Vector 50 Occ=0.000000D+00 E= 1.772095D+00 + MO Center= 8.1D-02, 7.8D-02, -3.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.780317 1 C s 45 -2.706265 10 C s + 30 2.156323 6 C s 17 1.522712 2 C py + 2 -1.190402 1 C s 26 -1.166114 6 C s + 41 1.067854 10 C s 47 0.967764 10 C py + 16 0.524466 2 C px 22 -0.502062 4 H s + + Vector 51 Occ=0.000000D+00 E= 1.844292D+00 + MO Center= 4.5D-01, 1.3D-01, 9.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.050281 2 C s 30 -3.213412 6 C s + 45 -3.109932 10 C s 11 -1.645067 2 C s + 16 1.128631 2 C px 26 1.119494 6 C s + 47 0.959370 10 C py 32 -0.852158 6 C py + 17 0.809698 2 C py 41 0.747723 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.052336D+00 + MO Center= -3.7D-01, -6.1D-01, 4.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.507141 1 C s 30 -2.741404 6 C s + 16 2.327636 2 C px 15 -1.967142 2 C s + 2 -1.616478 1 C s 26 1.194259 6 C s + 7 0.839221 1 C px 45 0.830467 10 C s + 11 0.755710 2 C s 46 -0.583120 10 C px center of mass -------------- - x = 0.03026242 y = -0.00771398 z = 0.02458906 + x = 0.03026244 y = -0.00771269 z = 0.02458326 moments of inertia (a.u.) ------------------ - 192.649697692404 -8.209931244475 12.339310518729 - -8.209931244475 212.441207915834 15.716878402876 - 12.339310518729 15.716878402876 375.099481510292 + 192.650068154731 -8.210145038044 12.338743176890 + -8.210145038044 212.440516771149 15.716031567442 + 12.338743176890 15.716031567442 375.099638596400 Multipole analysis of the density --------------------------------- @@ -36335,19 +58065,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.047844 -0.386823 -0.386823 0.725802 - 1 0 1 0 -0.202195 0.571322 0.571322 -1.344840 - 1 0 0 1 0.021550 -0.294333 -0.294333 0.610216 + 1 1 0 0 -0.047852 -0.386827 -0.386827 0.725803 + 1 0 1 0 -0.202292 0.571257 0.571257 -1.344807 + 1 0 0 1 0.021594 -0.294237 -0.294237 0.610068 - 2 2 0 0 -19.004837 -74.005071 -74.005071 129.005305 - 2 1 1 0 0.395262 -2.782836 -2.782836 5.960934 - 2 1 0 1 0.140365 3.965451 3.965451 -7.790538 - 2 0 2 0 -19.987498 -66.879064 -66.879064 113.770631 - 2 0 1 1 -0.386222 4.682699 4.682699 -9.751620 - 2 0 0 2 -20.558221 -17.256832 -17.256832 13.955443 + 2 2 0 0 -19.005010 -74.004986 -74.004986 129.004963 + 2 1 1 0 0.395237 -2.782929 -2.782929 5.961095 + 2 1 0 1 0.140423 3.965300 3.965300 -7.790176 + 2 0 2 0 -19.987928 -66.879369 -66.879369 113.770810 + 2 0 1 1 -0.386224 4.682487 4.682487 -9.751198 + 2 0 0 2 -20.558293 -17.256829 -17.256829 13.955365 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -36368,28 +58159,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.403626 -1.296441 0.273082 0.001107 -0.003461 -0.005037 - 2 C 0.039690 0.176002 0.137562 0.014089 -0.021746 -0.021286 - 3 H -2.794911 -2.304809 -1.493231 -0.002495 0.000146 0.002464 - 4 H -3.966084 -0.018859 0.633590 0.006294 -0.002580 -0.000902 - 5 H -2.338883 -2.709776 1.772278 -0.000152 0.002226 -0.003613 - 6 C 2.350741 -1.369386 -0.021342 0.003506 -0.002604 0.036569 - 7 H 2.474355 -2.783533 1.531323 0.004438 0.007914 0.027263 - 8 H 4.097055 -0.257688 0.003821 0.003548 -0.001979 0.000845 - 9 H 1.728292 -1.584328 -2.159866 -0.041824 0.043549 -0.029456 - 10 C 0.175315 2.644855 -0.261043 0.001893 -0.009932 -0.016075 - 11 H -1.445430 3.825899 0.000782 0.009691 -0.008448 0.009205 - 12 H 1.998686 3.558078 -0.448037 -0.000095 -0.003086 0.000023 + 1 C -2.403624 -1.296442 0.273067 0.001107 -0.003460 -0.005038 + 2 C 0.039684 0.176004 0.137526 0.014086 -0.021746 -0.021292 + 3 H -2.794914 -2.304824 -1.493237 -0.002494 0.000145 0.002463 + 4 H -3.966076 -0.018860 0.633585 0.006296 -0.002580 -0.000902 + 5 H -2.338870 -2.709769 1.772282 -0.000152 0.002225 -0.003610 + 6 C 2.350739 -1.369391 -0.021343 0.003508 -0.002606 0.036564 + 7 H 2.474349 -2.783507 1.531359 0.004438 0.007914 0.027267 + 8 H 4.097048 -0.257690 0.003812 0.003547 -0.001979 0.000846 + 9 H 1.728281 -1.584331 -2.159860 -0.041826 0.043552 -0.029453 + 10 C 0.175321 2.644865 -0.261020 0.001895 -0.009921 -0.016070 + 11 H -1.445427 3.825887 0.000775 0.009695 -0.008453 0.009203 + 12 H 1.998690 3.558070 -0.448026 -0.000099 -0.003090 0.000022 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.32996624179765 + neb: final energy -156.32996458378989 neb: running bead 4 NWChem DFT Module @@ -36399,6 +58190,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -36415,9 +58216,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -36446,7 +58247,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -36458,331 +58259,582 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 241.1 - Time prior to 1st pass: 241.1 + Time after variat. SCF: 42.8 + Time prior to 1st pass: 42.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 216038 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.953D+05 #integrals = 8.869D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1152097 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 32.000032611151 + Grid integrated density: 32.000032616460 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2641766931 -2.77D+02 7.64D-04 8.55D-04 241.7 - Grid integrated density: 32.000032617643 + d= 0,ls=0.0,diis 1 -156.2641748594 -2.77D+02 7.64D-04 8.55D-04 42.8 + Grid integrated density: 32.000032622639 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2643694041 -1.93D-04 1.76D-04 2.34D-05 242.0 - Grid integrated density: 32.000032616381 + d= 0,ls=0.0,diis 2 -156.2643675178 -1.93D-04 1.78D-04 2.41D-05 42.9 + Grid integrated density: 32.000032621892 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2643699147 -5.11D-07 8.89D-05 2.86D-05 242.3 - Grid integrated density: 32.000032616069 + d= 0,ls=0.0,diis 3 -156.2643678651 -3.47D-07 9.14D-05 3.05D-05 42.9 + Grid integrated density: 32.000032621145 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2643733867 -3.47D-06 2.95D-05 1.23D-06 242.6 - Grid integrated density: 32.000032619748 + d= 0,ls=0.0,diis 4 -156.2643715744 -3.71D-06 2.99D-05 1.26D-06 42.9 + Grid integrated density: 32.000032624939 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2643735343 -1.48D-07 9.28D-06 3.45D-07 242.9 - Grid integrated density: 32.000032618646 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2643735786 -4.42D-08 2.44D-06 9.32D-09 243.2 - Grid integrated density: 32.000032618724 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2643735801 -1.55D-09 1.56D-06 1.30D-09 243.6 + d= 0,ls=0.0,diis 5 -156.2643717256 -1.51D-07 9.42D-06 3.61D-07 43.0 - Total DFT energy = -156.264373580125 - One electron energy = -447.871980180507 - Coulomb energy = 195.166806799573 - Exchange-Corr. energy = -24.561344823003 - Nuclear repulsion energy = 121.002144623813 + Total DFT energy = -156.264371725642 + One electron energy = -447.872395886405 + Coulomb energy = 195.167051406305 + Exchange-Corr. energy = -24.561340793084 + Nuclear repulsion energy = 121.002313547542 - Numeric. integr. density = 32.000032618724 + Numeric. integr. density = 32.000032624939 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013671D+01 + MO Center= 5.0D-02, 5.5D-02, 7.0D-02, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.981213 2 C s 11 0.112179 2 C s + 15 -0.102684 2 C s 25 -0.098027 6 C s + 45 0.031946 10 C s 30 0.025478 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.013443D+01 + MO Center= 1.2D+00, -7.2D-01, 7.9D-02, r^2= 5.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.981092 6 C s 26 0.109561 6 C s + 10 0.098170 2 C s 30 -0.081740 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011674D+01 + MO Center= -1.3D+00, -7.1D-01, 1.5D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986036 1 C s 2 0.112624 1 C s + 6 -0.095238 1 C s + Vector 4 Occ=2.000000D+00 E=-1.008207D+01 MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985489 10 C s + 40 0.985489 10 C s 41 0.107212 10 C s + 45 -0.082772 10 C s - Vector 5 Occ=2.000000D+00 E=-8.291721D-01 + Vector 5 Occ=2.000000D+00 E=-8.291775D-01 MO Center= 1.6D-01, -5.9D-02, -2.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.392618 2 C s 30 0.231503 6 C s - 6 0.189940 1 C s 10 -0.169502 2 C s - 11 0.166677 2 C s + 15 0.392624 2 C s 30 0.231495 6 C s + 6 0.189940 1 C s 10 -0.169503 2 C s + 11 0.166677 2 C s 45 0.149928 10 C s + 25 -0.108447 6 C s 26 0.108193 6 C s + 41 0.099558 10 C s 40 -0.090400 10 C s - Vector 6 Occ=2.000000D+00 E=-6.992675D-01 + Vector 6 Occ=2.000000D+00 E=-6.992705D-01 MO Center= -6.4D-01, -5.5D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.559133 1 C s 30 -0.286826 6 C s - 1 -0.183488 1 C s 2 0.173735 1 C s - 12 -0.154996 2 C px + 6 0.559138 1 C s 30 -0.286806 6 C s + 1 -0.183490 1 C s 2 0.173736 1 C s + 12 -0.154995 2 C px 21 0.110095 4 H s + 19 0.105979 3 H s 23 0.105296 5 H s + 25 0.097898 6 C s 45 -0.097553 10 C s - Vector 7 Occ=2.000000D+00 E=-6.698543D-01 + Vector 7 Occ=2.000000D+00 E=-6.698551D-01 MO Center= 3.9D-01, 4.2D-01, -3.6D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.415538 10 C s 30 0.385637 6 C s - 13 -0.206128 2 C py 41 -0.171581 10 C s - 40 0.165968 10 C s + 45 -0.415529 10 C s 30 0.385646 6 C s + 13 -0.206133 2 C py 41 -0.171581 10 C s + 40 0.165967 10 C s 25 -0.129024 6 C s + 26 0.126744 6 C s 49 -0.106103 11 H s + 34 0.088931 7 H s 51 -0.088996 12 H s - Vector 8 Occ=2.000000D+00 E=-5.252636D-01 + Vector 8 Occ=2.000000D+00 E=-5.252632D-01 MO Center= 4.2D-01, 1.5D-02, 8.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.465037 2 C s 30 -0.286970 6 C s - 45 -0.264376 10 C s 27 -0.182869 6 C px - 6 -0.177239 1 C s 43 -0.154166 10 C py + 15 0.465032 2 C s 30 -0.286986 6 C s + 45 -0.264368 10 C s 27 -0.182864 6 C px + 6 -0.177242 1 C s 43 -0.154155 10 C py + 3 0.138290 1 C px 36 -0.126508 8 H s + 10 -0.113848 2 C s 34 -0.113904 7 H s - Vector 9 Occ=2.000000D+00 E=-4.706492D-01 + Vector 9 Occ=2.000000D+00 E=-4.706524D-01 MO Center= 1.3D-01, -2.7D-01, 5.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.174798 6 C pz 12 0.167405 2 C px - 42 0.166400 10 C px + 29 -0.174807 6 C pz 12 0.167397 2 C px + 42 0.166390 10 C px 34 -0.148705 7 H s + 28 0.144810 6 C py 4 -0.139873 1 C py + 16 0.137603 2 C px 33 -0.135906 6 C pz + 3 -0.127413 1 C px 19 0.124121 3 H s - Vector 10 Occ=2.000000D+00 E=-4.487657D-01 + Vector 10 Occ=2.000000D+00 E=-4.487651D-01 MO Center= 5.5D-02, 2.0D-01, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.223053 10 C py 13 0.213560 2 C py - 27 0.198096 6 C px 45 -0.195438 10 C s - 17 0.168487 2 C py 4 0.162477 1 C py + 43 -0.223059 10 C py 13 0.213562 2 C py + 27 0.198085 6 C px 45 -0.195452 10 C s + 17 0.168493 2 C py 4 0.162462 1 C py + 3 -0.145762 1 C px 36 0.140434 8 H s + 21 0.135094 4 H s 31 0.126319 6 C px - Vector 11 Occ=2.000000D+00 E=-4.286154D-01 + Vector 11 Occ=2.000000D+00 E=-4.286196D-01 MO Center= -5.0D-01, -1.9D-01, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.264922 1 C pz 9 0.202558 1 C pz - 42 0.165672 10 C px 23 0.160458 5 H s + 5 0.264908 1 C pz 9 0.202549 1 C pz + 42 0.165687 10 C px 23 0.160461 5 H s + 24 0.136335 5 H s 19 -0.127726 3 H s + 49 -0.127643 11 H s 12 0.123135 2 C px + 14 0.123673 2 C pz 20 -0.117774 3 H s - Vector 12 Occ=2.000000D+00 E=-3.882603D-01 + Vector 12 Occ=2.000000D+00 E=-3.882657D-01 MO Center= -3.7D-01, -2.5D-01, -8.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.207647 1 C pz 43 0.186219 10 C py - 29 -0.180627 6 C pz 19 -0.174751 3 H s - 9 0.168712 1 C pz 20 -0.162565 3 H s - 33 -0.162805 6 C pz 13 -0.160690 2 C py - 4 0.158286 1 C py + 5 0.207666 1 C pz 43 0.186207 10 C py + 29 -0.180624 6 C pz 19 -0.174763 3 H s + 9 0.168726 1 C pz 20 -0.162576 3 H s + 33 -0.162805 6 C pz 13 -0.160670 2 C py + 4 0.158297 1 C py 21 0.132540 4 H s - Vector 13 Occ=2.000000D+00 E=-3.725781D-01 + Vector 13 Occ=2.000000D+00 E=-3.725776D-01 MO Center= -3.2D-01, -1.2D-01, 1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.234216 1 C py 42 0.197474 10 C px - 8 0.188637 1 C py 21 0.178408 4 H s - 22 0.164456 4 H s 23 -0.164005 5 H s - 27 -0.164496 6 C px 24 -0.156668 5 H s + 4 0.234219 1 C py 42 0.197499 10 C px + 8 0.188642 1 C py 21 0.178389 4 H s + 22 0.164433 4 H s 23 -0.164014 5 H s + 27 -0.164477 6 C px 24 -0.156679 5 H s + 3 -0.146555 1 C px 51 0.138367 12 H s - Vector 14 Occ=2.000000D+00 E=-3.515916D-01 - MO Center= 1.9D-01, 8.7D-03, 4.6D-02, r^2= 3.3D+00 + Vector 14 Occ=2.000000D+00 E=-3.515933D-01 + MO Center= 1.9D-01, 8.5D-03, 4.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.245760 1 C px 12 -0.208382 2 C px - 7 0.190557 1 C px 37 0.181031 8 H s - 27 0.178669 6 C px 52 0.167242 12 H s - 42 0.161140 10 C px 36 0.154688 8 H s + 3 0.245766 1 C px 12 -0.208372 2 C px + 7 0.190561 1 C px 37 0.181052 8 H s + 27 0.178681 6 C px 52 0.167220 12 H s + 42 0.161111 10 C px 36 0.154711 8 H s + 13 -0.148555 2 C py 51 0.144547 12 H s - Vector 15 Occ=2.000000D+00 E=-3.292891D-01 + Vector 15 Occ=2.000000D+00 E=-3.292872D-01 MO Center= 3.4D-01, -1.7D-01, -6.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.256557 6 C py 32 0.199790 6 C py - 39 -0.195624 9 H s 12 0.182732 2 C px - 14 0.173775 2 C pz 18 0.150447 2 C pz + 28 0.256561 6 C py 32 0.199801 6 C py + 39 -0.195625 9 H s 12 0.182749 2 C px + 14 0.173773 2 C pz 18 0.150444 2 C pz + 35 -0.147244 7 H s 16 0.137258 2 C px + 5 -0.132412 1 C pz 50 0.126290 11 H s - Vector 16 Occ=2.000000D+00 E=-1.999000D-01 + Vector 16 Occ=2.000000D+00 E=-1.999026D-01 MO Center= 3.5D-01, 4.5D-01, -2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.394379 10 C pz 44 0.341010 10 C pz - 18 0.273246 2 C pz 33 -0.236888 6 C pz - 39 0.228707 9 H s 14 0.219450 2 C pz - 29 -0.186878 6 C pz + 48 0.394375 10 C pz 44 0.341010 10 C pz + 18 0.273252 2 C pz 33 -0.236883 6 C pz + 39 0.228710 9 H s 14 0.219453 2 C pz + 29 -0.186874 6 C pz 32 -0.145003 6 C py + 28 -0.138698 6 C py 30 0.111018 6 C s - Vector 17 Occ=0.000000D+00 E= 2.697519D-02 + Vector 17 Occ=0.000000D+00 E= 2.697059D-02 MO Center= 7.8D-01, -6.8D-01, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.104189 9 H s 30 -0.706166 6 C s - 33 0.459182 6 C pz 20 0.315807 3 H s - 35 0.306431 7 H s 32 0.275999 6 C py - 6 -0.266727 1 C s 18 0.242971 2 C pz - 29 0.224237 6 C pz 38 0.217944 9 H s + 39 1.104192 9 H s 30 -0.706477 6 C s + 33 0.459313 6 C pz 20 0.315586 3 H s + 35 0.306614 7 H s 32 0.276088 6 C py + 6 -0.266673 1 C s 18 0.242535 2 C pz + 29 0.224309 6 C pz 38 0.217963 9 H s - Vector 18 Occ=0.000000D+00 E= 3.740609D-02 + Vector 18 Occ=0.000000D+00 E= 3.740500D-02 MO Center= 1.0D-01, 3.7D-01, -9.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.656339 2 C pz 48 -0.579528 10 C pz - 30 0.417879 6 C s 14 0.362231 2 C pz - 20 0.349113 3 H s 44 -0.299300 10 C pz - 35 -0.282950 7 H s 45 0.274563 10 C s - 33 -0.185003 6 C pz 24 -0.183946 5 H s + 18 0.656515 2 C pz 48 -0.579608 10 C pz + 30 0.417410 6 C s 14 0.362317 2 C pz + 20 0.349341 3 H s 44 -0.299319 10 C pz + 35 -0.282727 7 H s 45 0.274459 10 C s + 24 -0.183873 5 H s 33 -0.184682 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.333216D-01 - MO Center= -7.4D-02, -1.4D-03, 1.5D-01, r^2= 6.2D+00 + Vector 19 Occ=0.000000D+00 E= 1.333223D-01 + MO Center= -7.4D-02, -1.5D-03, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.404030 1 C s 22 -0.898399 4 H s - 37 -0.888960 8 H s 52 -0.686698 12 H s - 24 -0.672547 5 H s 30 0.624641 6 C s - 45 0.596477 10 C s 31 0.526577 6 C px - 47 0.494429 10 C py 20 -0.485123 3 H s + 6 1.404084 1 C s 22 -0.898400 4 H s + 37 -0.888983 8 H s 52 -0.686685 12 H s + 24 -0.672592 5 H s 30 0.624604 6 C s + 45 0.596436 10 C s 31 0.526595 6 C px + 47 0.494401 10 C py 20 -0.485152 3 H s - Vector 20 Occ=0.000000D+00 E= 1.621583D-01 + Vector 20 Occ=0.000000D+00 E= 1.621566D-01 MO Center= 5.2D-01, -8.7D-01, 4.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.190380 7 H s 24 0.906423 5 H s - 37 -0.796226 8 H s 33 -0.718484 6 C pz - 32 0.701144 6 C py 8 0.687588 1 C py - 39 -0.417633 9 H s 22 -0.349655 4 H s - 52 -0.327518 12 H s 9 -0.276674 1 C pz + 35 1.190244 7 H s 24 0.906703 5 H s + 37 -0.796203 8 H s 33 -0.718450 6 C pz + 32 0.701128 6 C py 8 0.687707 1 C py + 39 -0.417656 9 H s 22 -0.349799 4 H s + 52 -0.327340 12 H s 9 -0.276756 1 C pz - Vector 21 Occ=0.000000D+00 E= 1.705731D-01 + Vector 21 Occ=0.000000D+00 E= 1.705734D-01 MO Center= -7.1D-01, 3.3D-01, 2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.033498 4 H s 50 0.905273 11 H s - 24 -0.813389 5 H s 7 0.809086 1 C px - 52 -0.789889 12 H s 46 0.731898 10 C px - 8 -0.478048 1 C py 31 0.338273 6 C px - 16 0.282254 2 C px 37 -0.277209 8 H s + 22 1.033446 4 H s 50 0.905315 11 H s + 7 0.809156 1 C px 24 -0.813192 5 H s + 52 -0.789907 12 H s 46 0.731906 10 C px + 8 -0.477890 1 C py 31 0.338307 6 C px + 16 0.282326 2 C px 37 -0.277350 8 H s - Vector 22 Occ=0.000000D+00 E= 1.810758D-01 + Vector 22 Occ=0.000000D+00 E= 1.810734D-01 MO Center= -1.1D-01, -8.2D-01, 9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.705351 1 C s 30 -1.110385 6 C s - 20 -1.077428 3 H s 35 0.967033 7 H s - 24 -0.725172 5 H s 37 0.688052 8 H s - 33 -0.501830 6 C pz 22 -0.492608 4 H s - 45 -0.386591 10 C s 52 0.383129 12 H s + 6 1.705288 1 C s 30 -1.110325 6 C s + 20 -1.077489 3 H s 35 0.967114 7 H s + 24 -0.724979 5 H s 37 0.688009 8 H s + 33 -0.501906 6 C pz 22 -0.492584 4 H s + 45 -0.386572 10 C s 52 0.383178 12 H s - Vector 23 Occ=0.000000D+00 E= 2.026426D-01 + Vector 23 Occ=0.000000D+00 E= 2.026455D-01 MO Center= 5.1D-01, 4.7D-01, -2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.434961 6 C s 45 -1.439188 10 C s - 52 0.945120 12 H s 50 0.930771 11 H s - 37 -0.896763 8 H s 20 -0.709006 3 H s - 35 -0.654562 7 H s 15 -0.620781 2 C s - 9 -0.491618 1 C pz 17 0.493348 2 C py + 30 1.435008 6 C s 45 -1.438632 10 C s + 52 0.944844 12 H s 50 0.930448 11 H s + 37 -0.896712 8 H s 20 -0.709574 3 H s + 35 -0.654658 7 H s 15 -0.621082 2 C s + 9 -0.492145 1 C pz 17 0.493322 2 C py - Vector 24 Occ=0.000000D+00 E= 2.096677D-01 + Vector 24 Occ=0.000000D+00 E= 2.096688D-01 MO Center= -9.8D-01, -2.6D-01, -1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.271815 3 H s 45 -1.189573 10 C s - 9 1.157473 1 C pz 24 -0.836711 5 H s - 22 -0.809177 4 H s 52 0.635896 12 H s - 50 0.630518 11 H s 15 0.440805 2 C s - 18 -0.405289 2 C pz 5 0.306737 1 C pz + 20 1.271427 3 H s 45 -1.190322 10 C s + 9 1.157224 1 C pz 24 -0.836659 5 H s + 22 -0.809100 4 H s 52 0.636437 12 H s + 50 0.630932 11 H s 15 0.440515 2 C s + 18 -0.405225 2 C pz 5 0.306675 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.431479D-01 + Vector 25 Occ=0.000000D+00 E= 2.431488D-01 MO Center= -7.2D-02, 3.1D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.026936 11 H s 22 0.949645 4 H s - 37 -0.872851 8 H s 8 -0.856119 1 C py - 32 0.788109 6 C py 35 0.768050 7 H s - 52 0.763412 12 H s 46 -0.740103 10 C px - 24 -0.730636 5 H s 6 -0.540751 1 C s + 50 -1.026961 11 H s 22 0.949702 4 H s + 37 -0.872826 8 H s 8 -0.856186 1 C py + 32 0.788076 6 C py 35 0.768026 7 H s + 52 0.763370 12 H s 46 -0.740069 10 C px + 24 -0.730524 5 H s 6 -0.540978 1 C s - Vector 26 Occ=0.000000D+00 E= 2.594627D-01 + Vector 26 Occ=0.000000D+00 E= 2.594612D-01 MO Center= -3.3D-01, -3.0D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.905188 2 C s 6 -1.205086 1 C s - 7 -1.098328 1 C px 31 0.988660 6 C px - 30 -0.885140 6 C s 45 -0.770929 10 C s - 17 -0.674061 2 C py 50 0.579989 11 H s - 8 -0.572450 1 C py 46 0.391650 10 C px + 15 2.905116 2 C s 6 -1.204973 1 C s + 7 -1.098303 1 C px 31 0.988651 6 C px + 30 -0.885212 6 C s 45 -0.770999 10 C s + 17 -0.674062 2 C py 50 0.580156 11 H s + 8 -0.572367 1 C py 46 0.391708 10 C px - Vector 27 Occ=0.000000D+00 E= 3.531676D-01 + Vector 27 Occ=0.000000D+00 E= 3.531682D-01 MO Center= 4.0D-01, 9.1D-02, -4.6D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.479585 2 C px 30 -1.620707 6 C s - 46 -1.399057 10 C px 31 1.187466 6 C px - 32 -1.127968 6 C py 15 1.107610 2 C s - 52 1.088876 12 H s 6 1.057322 1 C s - 50 -0.995775 11 H s 7 0.881028 1 C px + 16 2.479550 2 C px 30 -1.620630 6 C s + 46 -1.399139 10 C px 31 1.187421 6 C px + 32 -1.127916 6 C py 15 1.107439 2 C s + 52 1.088955 12 H s 6 1.057326 1 C s + 50 -0.995875 11 H s 7 0.881031 1 C px - Vector 28 Occ=0.000000D+00 E= 4.235847D-01 + Vector 28 Occ=0.000000D+00 E= 4.235910D-01 MO Center= 1.5D-01, 1.0D+00, -1.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.026620 2 C py 45 -2.814248 10 C s - 47 2.650253 10 C py 15 2.041897 2 C s - 31 -1.086658 6 C px 7 0.756088 1 C px - 37 0.725523 8 H s 18 -0.609013 2 C pz - 30 0.591583 6 C s 48 -0.560292 10 C pz + 17 3.026650 2 C py 45 -2.814320 10 C s + 47 2.650336 10 C py 15 2.042045 2 C s + 31 -1.086595 6 C px 7 0.756115 1 C px + 37 0.725497 8 H s 18 -0.608948 2 C pz + 30 0.591514 6 C s 48 -0.560222 10 C pz - Vector 29 Occ=0.000000D+00 E= 6.469927D-01 + Vector 29 Occ=0.000000D+00 E= 6.469932D-01 MO Center= -1.2D-01, -5.9D-01, 9.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.615019 6 C px 8 0.563249 1 C py - 27 -0.494173 6 C px 7 -0.427231 1 C px - 3 0.401116 1 C px 21 -0.376638 4 H s - 4 -0.339049 1 C py 43 0.329905 10 C py - 23 0.303882 5 H s 36 -0.298171 8 H s + 31 0.614993 6 C px 8 0.563275 1 C py + 27 -0.494169 6 C px 7 -0.427213 1 C px + 3 0.401125 1 C px 21 -0.376633 4 H s + 4 -0.339055 1 C py 43 0.329895 10 C py + 23 0.303876 5 H s 36 -0.298169 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.761257D-01 + MO Center= -5.7D-01, -2.4D-01, -5.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.745933 1 C px 46 -0.577405 10 C px + 32 -0.565708 6 C py 8 0.525400 1 C py + 3 -0.519779 1 C px 17 0.512964 2 C py + 9 -0.492903 1 C pz 4 -0.396205 1 C py + 28 0.382644 6 C py 6 0.376419 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.203514D-01 + MO Center= -1.7D-01, -1.8D-01, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.744096 1 C px 17 0.644662 2 C py + 15 -0.533617 2 C s 9 0.526109 1 C pz + 31 -0.474553 6 C px 3 -0.417347 1 C px + 28 -0.405537 6 C py 8 0.394066 1 C py + 44 -0.395105 10 C pz 14 -0.380060 2 C pz + + Vector 32 Occ=0.000000D+00 E= 7.383085D-01 + MO Center= 3.2D-01, -3.3D-01, 4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.729968 6 C px 9 0.660026 1 C pz + 32 -0.496656 6 C py 17 -0.475430 2 C py + 28 0.455296 6 C py 27 -0.419637 6 C px + 14 -0.397676 2 C pz 5 -0.389609 1 C pz + 45 0.321600 10 C s 39 0.307266 9 H s + + Vector 33 Occ=0.000000D+00 E= 7.849126D-01 + MO Center= 5.4D-01, 1.4D-01, -5.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.878763 9 H s 18 0.839548 2 C pz + 17 0.783854 2 C py 48 -0.681391 10 C pz + 38 -0.662204 9 H s 8 -0.533764 1 C py + 46 0.523135 10 C px 14 -0.510758 2 C pz + 44 0.431835 10 C pz 9 -0.382762 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.944897D-01 + MO Center= -7.8D-02, 5.4D-01, 3.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.818777 10 C pz 48 -0.746707 10 C pz + 9 0.658829 1 C pz 17 -0.551138 2 C py + 8 0.508872 1 C py 19 0.355093 3 H s + 45 0.340634 10 C s 33 -0.317934 6 C pz + 5 -0.308334 1 C pz 32 0.296869 6 C py + + Vector 35 Occ=0.000000D+00 E= 8.011884D-01 + MO Center= 9.4D-01, -3.1D-01, 1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.230352 6 C pz 17 -1.095083 2 C py + 29 -0.818913 6 C pz 45 0.788294 10 C s + 31 0.636349 6 C px 39 0.523148 9 H s + 43 -0.446471 10 C py 7 -0.398259 1 C px + 8 0.368022 1 C py 37 -0.317164 8 H s + + Vector 36 Occ=0.000000D+00 E= 8.550486D-01 + MO Center= -1.0D-01, 2.3D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.284243 2 C px 31 0.801870 6 C px + 12 -0.657413 2 C px 7 0.624486 1 C px + 49 0.503418 11 H s 17 -0.497818 2 C py + 30 -0.456256 6 C s 8 0.412852 1 C py + 47 -0.351896 10 C py 21 0.342475 4 H s + + Vector 37 Occ=0.000000D+00 E= 8.677694D-01 + MO Center= 5.7D-02, 7.0D-01, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.804481 2 C px 47 0.693237 10 C py + 51 -0.590391 12 H s 7 0.548503 1 C px + 13 -0.509126 2 C py 8 0.483351 1 C py + 43 -0.466213 10 C py 12 -0.405100 2 C px + 17 0.391072 2 C py 49 -0.384958 11 H s + + Vector 38 Occ=0.000000D+00 E= 9.087793D-01 + MO Center= -1.7D-01, -4.6D-01, -2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.174248 2 C py 9 1.135815 1 C pz + 18 -1.034180 2 C pz 45 -0.873012 10 C s + 8 -0.850095 1 C py 33 0.838935 6 C pz + 16 -0.824072 2 C px 24 -0.711632 5 H s + 30 0.691127 6 C s 35 -0.666170 7 H s + + Vector 39 Occ=0.000000D+00 E= 9.731498D-01 + MO Center= 6.9D-01, -1.2D-01, -1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.059766 6 C py 17 -0.991427 2 C py + 16 -0.954030 2 C px 37 -0.952631 8 H s + 45 0.841384 10 C s 6 -0.822670 1 C s + 46 0.797503 10 C px 52 -0.649432 12 H s + 33 -0.601399 6 C pz 39 0.602652 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.928500D-01 + MO Center= -4.6D-01, -5.0D-01, -7.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.402141 1 C py 22 -0.913327 4 H s + 16 0.897781 2 C px 20 0.804897 3 H s + 30 -0.767301 6 C s 32 -0.727488 6 C py + 4 -0.643193 1 C py 17 -0.606634 2 C py + 7 -0.601405 1 C px 37 0.489729 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.023086D+00 + MO Center= 2.7D-01, -5.0D-01, 2.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.018890 7 H s 32 0.771639 6 C py + 18 -0.678213 2 C pz 16 -0.668291 2 C px + 34 -0.671250 7 H s 46 0.625384 10 C px + 20 0.575954 3 H s 17 -0.528839 2 C py + 6 -0.525543 1 C s 9 0.519223 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.060900D+00 + MO Center= -5.9D-01, -2.7D-01, 1.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.273309 10 C px 24 1.118897 5 H s + 50 0.915778 11 H s 52 -0.833238 12 H s + 20 -0.773315 3 H s 23 -0.615644 5 H s + 42 -0.606845 10 C px 35 -0.596043 7 H s + 9 -0.572085 1 C pz 19 0.553402 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.078172D+00 + MO Center= -1.5D-01, 4.2D-01, -2.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.109351 10 C px 52 -1.110640 12 H s + 50 0.894698 11 H s 20 0.853858 3 H s + 42 -0.628033 10 C px 19 -0.576774 3 H s + 37 0.530160 8 H s 51 0.510318 12 H s + 39 -0.491363 9 H s 23 0.391326 5 H s + + Vector 44 Occ=0.000000D+00 E= 1.091809D+00 + MO Center= -1.0D+00, -3.6D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.914317 4 H s 46 -0.874006 10 C px + 22 -0.751276 4 H s 23 -0.593825 5 H s + 32 0.554945 6 C py 24 0.457805 5 H s + 8 -0.412937 1 C py 16 -0.413827 2 C px + 31 0.412892 6 C px 42 0.404348 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.131322D+00 + MO Center= -9.6D-02, -8.1D-01, 3.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.316832 6 C px 17 -1.083200 2 C py + 22 0.865297 4 H s 37 -0.812225 8 H s + 16 0.798836 2 C px 7 0.735357 1 C px + 35 -0.733387 7 H s 34 0.674385 7 H s + 45 0.621777 10 C s 6 -0.537791 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.139489D+00 + MO Center= 4.2D-01, 5.1D-01, -1.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.310974 10 C py 50 -0.963399 11 H s + 17 0.838944 2 C py 52 -0.757581 12 H s + 37 0.743693 8 H s 32 0.726333 6 C py + 36 -0.703285 8 H s 22 0.668391 4 H s + 43 -0.626733 10 C py 7 0.506751 1 C px + + Vector 47 Occ=0.000000D+00 E= 1.188823D+00 + MO Center= 4.8D-01, -1.1D-01, 4.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.157787 2 C py 45 -1.871008 10 C s + 47 1.168627 10 C py 6 0.913973 1 C s + 15 0.906719 2 C s 16 0.808928 2 C px + 32 -0.774672 6 C py 30 0.748097 6 C s + 13 -0.725146 2 C py 7 0.666202 1 C px + + Vector 48 Occ=0.000000D+00 E= 1.468060D+00 + MO Center= -1.3D-01, 4.1D-01, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.704381 2 C px 30 -1.750626 6 C s + 46 -1.733249 10 C px 45 -1.721372 10 C s + 41 0.827463 10 C s 52 0.812311 12 H s + 17 0.743601 2 C py 11 0.726387 2 C s + 2 0.633418 1 C s 7 0.620661 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.505740D+00 + MO Center= 8.8D-03, 8.7D-01, -1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.775522 2 C px 45 2.424721 10 C s + 46 -1.932724 10 C px 6 1.598803 1 C s + 30 -1.484050 6 C s 41 -1.174083 10 C s + 17 -1.131994 2 C py 50 -1.024791 11 H s + 12 -0.524915 2 C px 31 0.527427 6 C px + + Vector 50 Occ=0.000000D+00 E= 1.722997D+00 + MO Center= 7.9D-01, -3.2D-01, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.647560 6 C s 15 -2.004578 2 C s + 6 1.763556 1 C s 26 -1.701185 6 C s + 45 -0.977003 10 C s 17 0.965407 2 C py + 32 0.756548 6 C py 2 -0.686622 1 C s + 37 -0.678416 8 H s 41 0.567805 10 C s + + Vector 51 Occ=0.000000D+00 E= 1.843561D+00 + MO Center= -1.0D-01, 1.4D-01, -9.3D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.433152 2 C s 45 -3.436356 10 C s + 6 2.744097 1 C s 30 -2.232590 6 C s + 16 2.027832 2 C px 17 1.303911 2 C py + 11 -1.218412 2 C s 2 -1.153152 1 C s + 47 1.152755 10 C py 41 1.025823 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.069518D+00 + MO Center= -4.0D-01, -3.9D-01, -5.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.099029 1 C s 15 -3.734583 2 C s + 45 1.624042 10 C s 2 -1.471156 1 C s + 11 1.364833 2 C s 16 1.289974 2 C px + 30 -1.002873 6 C s 7 0.787025 1 C px + 26 0.751745 6 C s 47 -0.678372 10 C py center of mass -------------- - x = 0.05212278 y = -0.04171087 z = 0.02949031 + x = 0.05212282 y = -0.04171197 z = 0.02947728 moments of inertia (a.u.) ------------------ - 191.065067674166 -11.203535447744 7.087671034210 - -11.203535447744 214.198851833855 25.954528982353 - 7.087671034210 25.954528982353 369.736993550209 + 191.065331166267 -11.203565057045 7.087634186226 + -11.203565057045 214.197456931933 25.953218318392 + 7.087634186226 25.953218318392 369.737032807539 Multipole analysis of the density --------------------------------- @@ -36791,72 +58843,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.077245 -0.680256 -0.680256 1.283266 - 1 0 1 0 -0.263102 0.974349 0.974349 -2.211800 - 1 0 0 1 0.069925 -0.332639 -0.332639 0.735204 + 1 1 0 0 -0.077258 -0.680263 -0.680263 1.283267 + 1 0 1 0 -0.263008 0.974410 0.974410 -2.211828 + 1 0 0 1 0.070047 -0.332412 -0.332412 0.734872 - 2 2 0 0 -19.105860 -73.520131 -73.520131 127.934401 - 2 1 1 0 0.539369 -3.830262 -3.830262 8.199893 - 2 1 0 1 0.292572 2.431489 2.431489 -4.570405 - 2 0 2 0 -20.515531 -65.681377 -65.681377 110.847223 - 2 0 1 1 -0.550501 7.759463 7.759463 -16.069426 - 2 0 0 2 -20.579538 -18.251476 -18.251476 15.923415 + 2 2 0 0 -19.105739 -73.519786 -73.519786 127.933832 + 2 1 1 0 0.539295 -3.830345 -3.830345 8.199986 + 2 1 0 1 0.292749 2.431512 2.431512 -4.570275 + 2 0 2 0 -20.515308 -65.681371 -65.681371 110.847434 + 2 0 1 1 -0.550742 7.759039 7.759039 -16.068820 + 2 0 0 2 -20.579623 -18.251374 -18.251374 15.923125 - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.379959 -1.345091 0.286950 0.001472 -0.004293 -0.005425 - 2 C 0.071529 0.119908 0.133355 0.024420 -0.035240 -0.025677 - 3 H -2.822614 -2.267630 -1.506739 -0.001484 0.001272 0.003477 - 4 H -3.913374 -0.065065 0.734769 0.006883 -0.003380 -0.001296 - 5 H -2.301760 -2.817618 1.723347 -0.001015 0.002316 -0.004107 - 6 C 2.377645 -1.372695 0.149824 0.000103 -0.000165 0.054703 - 7 H 2.451918 -2.842089 1.652884 0.004659 0.008745 0.030157 - 8 H 4.122893 -0.272546 0.184646 0.003603 -0.002083 0.001043 - 9 H 1.439041 -1.078837 -2.288891 -0.055250 0.058145 -0.043066 - 10 C 0.204398 2.579515 -0.416872 0.003475 -0.012276 -0.022235 - 11 H -1.379928 3.780392 -0.091263 0.012893 -0.009219 0.012175 - 12 H 2.045411 3.461768 -0.593090 0.000241 -0.003823 0.000251 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.02 | 0.09 | - ---------------------------------------- - | WALL | 0.02 | 0.18 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -156.26437358012487 - neb: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -36871,9 +58869,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -36902,7 +58900,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -36914,316 +58912,698 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.379956 -1.345091 0.286932 0.001471 -0.004294 -0.005428 + 2 C 0.071521 0.119915 0.133302 0.024415 -0.035229 -0.025688 + 3 H -2.822615 -2.267644 -1.506745 -0.001482 0.001274 0.003479 + 4 H -3.913362 -0.065065 0.734762 0.006884 -0.003380 -0.001295 + 5 H -2.301744 -2.817611 1.723354 -0.001016 0.002314 -0.004103 + 6 C 2.377638 -1.372716 0.149798 0.000098 -0.000167 0.054682 + 7 H 2.451912 -2.842059 1.652936 0.004660 0.008743 0.030164 + 8 H 4.122886 -0.272543 0.184635 0.003607 -0.002080 0.001046 + 9 H 1.439020 -1.078823 -2.288860 -0.055246 0.058146 -0.043054 + 10 C 0.204410 2.579524 -0.416842 0.003478 -0.012277 -0.022228 + 11 H -1.379920 3.780371 -0.091275 0.012896 -0.009223 0.012174 + 12 H 2.045412 3.461754 -0.593079 0.000237 -0.003826 0.000250 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.26437172564169 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 246.0 - Time prior to 1st pass: 246.0 + Time after variat. SCF: 43.2 + Time prior to 1st pass: 43.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215795 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.959D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 920609 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1991082126 -2.77D+02 4.64D-04 3.48D-04 246.7 - d= 0,ls=0.0,diis 2 -156.1991736792 -6.55D-05 1.57D-04 1.02D-05 247.0 - d= 0,ls=0.0,diis 3 -156.1991736500 2.92D-08 1.11D-04 1.52D-05 247.4 - d= 0,ls=0.0,diis 4 -156.1991752694 -1.62D-06 4.24D-05 6.12D-06 247.6 - d= 0,ls=0.0,diis 5 -156.1991761602 -8.91D-07 1.45D-05 1.08D-07 248.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1991761775 -1.73D-08 5.32D-06 5.39D-08 248.3 - d= 0,ls=0.0,diis 7 -156.1991761862 -8.69D-09 5.10D-06 7.26D-09 248.6 + d= 0,ls=0.0,diis 1 -156.1991100559 -2.77D+02 4.56D-04 3.51D-04 43.3 + d= 0,ls=0.0,diis 2 -156.1991757735 -6.57D-05 1.36D-04 9.18D-06 43.3 + d= 0,ls=0.0,diis 3 -156.1991769773 -1.20D-06 4.68D-05 7.81D-06 43.4 + d= 0,ls=0.0,diis 4 -156.1991780374 -1.06D-06 3.35D-05 4.80D-07 43.4 + d= 0,ls=0.0,diis 5 -156.1991780177 1.97D-08 1.33D-05 8.38D-07 43.4 + d= 0,ls=0.0,diis 6 -156.1991781423 -1.25D-07 5.08D-06 1.87D-08 43.5 - Total DFT energy = -156.199176186228 - One electron energy = -447.160766031419 - Coulomb energy = 194.788457375520 - Exchange-Corr. energy = -24.537867500667 - Nuclear repulsion energy = 120.710999970338 + Total DFT energy = -156.199178142321 + One electron energy = -447.161454046004 + Coulomb energy = 194.788904653730 + Exchange-Corr. energy = -24.537886277793 + Nuclear repulsion energy = 120.711257527746 - Numeric. integr. density = 31.999987428400 + Numeric. integr. density = 31.999987423127 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008131D+01 + Vector 1 Occ=2.000000D+00 E=-1.016147D+01 + MO Center= 7.2D-02, 8.8D-03, 3.1D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986605 2 C s 11 0.114920 2 C s + 15 -0.108993 2 C s 45 0.031263 10 C s + 30 0.025843 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012309D+01 + MO Center= -1.2D+00, -7.3D-01, 1.5D-01, r^2= 3.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985544 1 C s 2 0.112645 1 C s + 6 -0.095353 1 C s 25 -0.038715 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011765D+01 + MO Center= 1.3D+00, -7.4D-01, 2.0D-01, r^2= 3.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.984981 6 C s 26 0.107898 6 C s + 30 -0.078287 6 C s 1 0.038226 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008130D+01 MO Center= 1.2D-01, 1.3D+00, -3.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985576 10 C s + 40 0.985576 10 C s 41 0.107405 10 C s + 45 -0.081308 10 C s - Vector 5 Occ=2.000000D+00 E=-8.373159D-01 + Vector 5 Occ=2.000000D+00 E=-8.373155D-01 MO Center= 1.3D-01, -6.8D-02, -5.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.452434 2 C s 6 0.194978 1 C s - 10 -0.176031 2 C s 30 0.168973 6 C s - 11 0.167810 2 C s + 15 0.452427 2 C s 6 0.194970 1 C s + 10 -0.176029 2 C s 30 0.168996 6 C s + 11 0.167806 2 C s 45 0.134124 10 C s + 26 0.101840 6 C s 25 -0.097963 6 C s + 41 0.095760 10 C s 2 0.090913 1 C s - Vector 6 Occ=2.000000D+00 E=-7.033542D-01 + Vector 6 Occ=2.000000D+00 E=-7.033529D-01 MO Center= -7.0D-01, -5.2D-01, 9.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.560902 1 C s 30 -0.212482 6 C s - 1 -0.185342 1 C s 2 0.176159 1 C s - 12 -0.155485 2 C px + 6 0.560899 1 C s 30 -0.212519 6 C s + 1 -0.185343 1 C s 2 0.176160 1 C s + 12 -0.155486 2 C px 45 -0.131514 10 C s + 19 0.109813 3 H s 21 0.110111 4 H s + 23 0.107957 5 H s 15 -0.085102 2 C s - Vector 7 Occ=2.000000D+00 E=-6.636277D-01 + Vector 7 Occ=2.000000D+00 E=-6.636309D-01 MO Center= 4.9D-01, 3.0D-01, 3.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.396689 6 C s 45 -0.397410 10 C s - 13 -0.202156 2 C py 41 -0.160077 10 C s - 40 0.156697 10 C s + 30 0.396690 6 C s 45 -0.397409 10 C s + 13 -0.202156 2 C py 41 -0.160083 10 C s + 40 0.156703 10 C s 25 -0.141781 6 C s + 26 0.142413 6 C s 49 -0.102858 11 H s + 34 0.100095 7 H s 12 0.088139 2 C px - Vector 8 Occ=2.000000D+00 E=-5.313472D-01 + Vector 8 Occ=2.000000D+00 E=-5.313533D-01 MO Center= 4.3D-01, 3.4D-02, 7.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477217 2 C s 30 -0.316934 6 C s - 45 -0.296600 10 C s 6 -0.170159 1 C s - 27 -0.154939 6 C px + 15 0.477197 2 C s 30 -0.316933 6 C s + 45 -0.296599 10 C s 6 -0.170149 1 C s + 27 -0.154953 6 C px 43 -0.141739 10 C py + 3 0.129987 1 C px 36 -0.119504 8 H s + 34 -0.117864 7 H s 49 -0.107119 11 H s - Vector 9 Occ=2.000000D+00 E=-4.748593D-01 + Vector 9 Occ=2.000000D+00 E=-4.748601D-01 MO Center= -4.0D-02, -2.5D-01, -1.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.176123 2 C px 16 -0.162163 2 C px - 3 0.160726 1 C px 42 -0.157557 10 C px + 12 -0.176122 2 C px 16 -0.162160 2 C px + 3 0.160737 1 C px 42 -0.157559 10 C px + 6 -0.140858 1 C s 29 0.137056 6 C pz + 14 0.136009 2 C pz 28 -0.136525 6 C py + 4 0.135276 1 C py 19 -0.131372 3 H s - Vector 10 Occ=2.000000D+00 E=-4.487752D-01 - MO Center= -1.7D-02, 6.2D-02, 8.9D-02, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.487750D-01 + MO Center= -1.7D-02, 6.3D-02, 8.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.202951 1 C py 27 0.197240 6 C px - 13 0.193408 2 C py 43 -0.190730 10 C py - 45 -0.190554 10 C s 17 0.160106 2 C py + 4 0.202946 1 C py 27 0.197247 6 C px + 13 0.193406 2 C py 43 -0.190741 10 C py + 45 -0.190565 10 C s 17 0.160103 2 C py + 8 0.145666 1 C py 21 0.134049 4 H s + 36 0.132543 8 H s 51 -0.128438 12 H s - Vector 11 Occ=2.000000D+00 E=-4.329324D-01 + Vector 11 Occ=2.000000D+00 E=-4.329317D-01 MO Center= -6.1D-01, -4.0D-01, 3.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.291646 1 C pz 9 0.224728 1 C pz - 19 -0.160274 3 H s + 5 0.291651 1 C pz 9 0.224729 1 C pz + 19 -0.160280 3 H s 20 -0.144725 3 H s + 23 0.134201 5 H s 28 0.133861 6 C py + 14 0.128155 2 C pz 12 0.118049 2 C px + 42 0.110681 10 C px 24 0.107662 5 H s - Vector 12 Occ=2.000000D+00 E=-3.790023D-01 - MO Center= -5.7D-01, -9.9D-02, 1.0D-01, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.790032D-01 + MO Center= -5.7D-01, -9.8D-02, 1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.242565 1 C py 13 -0.237521 2 C py - 43 0.235543 10 C py 8 0.198092 1 C py - 21 0.189173 4 H s 22 0.185670 4 H s - 17 -0.164151 2 C py + 4 0.242527 1 C py 13 -0.237533 2 C py + 43 0.235576 10 C py 8 0.198060 1 C py + 21 0.189145 4 H s 22 0.185646 4 H s + 17 -0.164159 2 C py 47 0.133345 10 C py + 27 -0.131830 6 C px 24 -0.120245 5 H s - Vector 13 Occ=2.000000D+00 E=-3.719592D-01 + Vector 13 Occ=2.000000D+00 E=-3.719637D-01 MO Center= 4.1D-01, 1.5D-02, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.221452 10 C px 28 -0.169562 6 C py - 36 -0.162904 8 H s 46 0.158408 10 C px - 34 0.155699 7 H s 49 -0.151975 11 H s + 42 0.221435 10 C px 28 -0.169550 6 C py + 36 -0.162922 8 H s 46 0.158387 10 C px + 34 0.155677 7 H s 49 -0.151941 11 H s + 27 -0.148495 6 C px 37 -0.148030 8 H s + 29 0.144591 6 C pz 50 -0.142453 11 H s - Vector 14 Occ=2.000000D+00 E=-3.539011D-01 - MO Center= 1.7D-01, 2.8D-02, -5.1D-04, r^2= 3.4D+00 + Vector 14 Occ=2.000000D+00 E=-3.539029D-01 + MO Center= 1.7D-01, 2.8D-02, -5.5D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.200854 1 C px 42 0.184807 10 C px - 52 0.166788 12 H s 7 0.157643 1 C px - 12 -0.156315 2 C px 46 0.150626 10 C px + 3 0.200801 1 C px 42 0.184783 10 C px + 52 0.166759 12 H s 7 0.157597 1 C px + 12 -0.156229 2 C px 46 0.150603 10 C px + 39 -0.148693 9 H s 51 0.148831 12 H s + 37 0.145814 8 H s 28 0.138755 6 C py - Vector 15 Occ=2.000000D+00 E=-3.471309D-01 - MO Center= 6.9D-02, -9.3D-02, -1.6D-01, r^2= 3.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.471269D-01 + MO Center= 6.9D-02, -9.2D-02, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.206306 2 C px 39 -0.202806 9 H s - 14 0.176435 2 C pz 28 0.174550 6 C py - 5 -0.165575 1 C pz 20 0.159726 3 H s - 18 0.156400 2 C pz 27 -0.154479 6 C px - 19 0.151964 3 H s + 12 0.206364 2 C px 39 -0.202745 9 H s + 14 0.176389 2 C pz 28 0.174496 6 C py + 5 -0.165538 1 C pz 20 0.159728 3 H s + 18 0.156355 2 C pz 27 -0.154536 6 C px + 19 0.151957 3 H s 16 0.141972 2 C px - Vector 16 Occ=2.000000D+00 E=-1.599694D-01 + Vector 16 Occ=2.000000D+00 E=-1.599725D-01 MO Center= 6.1D-01, 3.2D-01, -2.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.450367 10 C pz 33 -0.375963 6 C pz - 44 0.344014 10 C pz 29 -0.252525 6 C pz - 32 -0.210545 6 C py 28 -0.187614 6 C py - 39 0.167807 9 H s + 48 0.450338 10 C pz 33 -0.375990 6 C pz + 44 0.343995 10 C pz 29 -0.252552 6 C pz + 32 -0.210575 6 C py 28 -0.187637 6 C py + 39 0.167751 9 H s 18 0.149957 2 C pz + 30 0.127196 6 C s 15 -0.099433 2 C s - Vector 17 Occ=0.000000D+00 E=-3.680487D-02 + Vector 17 Occ=0.000000D+00 E=-3.680146D-02 MO Center= 7.4D-01, -3.3D-01, -7.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.883251 9 H s 30 -0.430915 6 C s - 33 0.409712 6 C pz 29 0.269942 6 C pz - 38 0.263754 9 H s 45 -0.228331 10 C s - 48 0.224670 10 C pz 32 0.193722 6 C py - 35 0.164047 7 H s 44 0.160663 10 C pz + 39 0.883149 9 H s 30 -0.431006 6 C s + 33 0.409687 6 C pz 29 0.269935 6 C pz + 38 0.263742 9 H s 45 -0.228388 10 C s + 48 0.224851 10 C pz 32 0.193739 6 C py + 35 0.164122 7 H s 44 0.160765 10 C pz - Vector 18 Occ=0.000000D+00 E= 3.062844D-02 + Vector 18 Occ=0.000000D+00 E= 3.064415D-02 MO Center= 7.5D-02, 1.5D-01, -3.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.766488 2 C pz 39 0.552865 9 H s - 48 -0.457736 10 C pz 20 0.451632 3 H s - 14 0.397816 2 C pz 15 -0.332638 2 C s - 45 0.240742 10 C s 30 0.232482 6 C s - 44 -0.226180 10 C pz 17 0.170720 2 C py + 18 0.766548 2 C pz 39 0.553210 9 H s + 48 -0.457707 10 C pz 20 0.451713 3 H s + 14 0.397816 2 C pz 15 -0.332784 2 C s + 45 0.240638 10 C s 30 0.232382 6 C s + 44 -0.226143 10 C pz 17 0.170736 2 C py - Vector 19 Occ=0.000000D+00 E= 1.306986D-01 + Vector 19 Occ=0.000000D+00 E= 1.306972D-01 MO Center= -3.2D-01, -2.7D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.506358 1 C s 24 -0.880967 5 H s - 22 -0.861455 4 H s 37 -0.710980 8 H s - 30 0.645613 6 C s 52 -0.630514 12 H s - 45 0.559948 10 C s 20 -0.534546 3 H s - 35 -0.473324 7 H s 31 0.468625 6 C px + 6 1.506233 1 C s 24 -0.880982 5 H s + 22 -0.861363 4 H s 37 -0.711093 8 H s + 30 0.645737 6 C s 52 -0.630483 12 H s + 45 0.559887 10 C s 20 -0.534452 3 H s + 35 -0.473424 7 H s 31 0.468684 6 C px - Vector 20 Occ=0.000000D+00 E= 1.635641D-01 + Vector 20 Occ=0.000000D+00 E= 1.635576D-01 MO Center= -3.0D-01, -8.2D-01, 5.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.089500 5 H s 8 0.939522 1 C py - 22 -0.939457 4 H s 35 0.927524 7 H s - 37 -0.693840 8 H s 32 0.631924 6 C py - 33 -0.456667 6 C pz 9 -0.283914 1 C pz - 4 0.255063 1 C py 47 0.242170 10 C py + 24 1.089092 5 H s 8 0.939326 1 C py + 22 -0.939003 4 H s 35 0.927950 7 H s + 37 -0.694188 8 H s 32 0.632101 6 C py + 33 -0.456874 6 C pz 9 -0.283852 1 C pz + 4 0.255015 1 C py 47 0.242105 10 C py Vector 21 Occ=0.000000D+00 E= 1.686768D-01 MO Center= -1.3D-01, 3.8D-01, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.902237 11 H s 7 0.850485 1 C px - 52 -0.848610 12 H s 22 0.761824 4 H s - 46 0.741305 10 C px 37 -0.572533 8 H s - 35 0.554772 7 H s 24 -0.464284 5 H s - 15 -0.416363 2 C s 31 0.394208 6 C px + 50 0.902315 11 H s 7 0.850590 1 C px + 52 -0.848372 12 H s 22 0.762397 4 H s + 46 0.741215 10 C px 37 -0.572086 8 H s + 35 0.554406 7 H s 24 -0.465000 5 H s + 15 -0.416219 2 C s 31 0.394103 6 C px - Vector 22 Occ=0.000000D+00 E= 1.811661D-01 - MO Center= -2.2D-01, -6.0D-01, -8.9D-02, r^2= 6.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.811632D-01 + MO Center= -2.2D-01, -6.0D-01, -8.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.792111 1 C s 20 -1.186981 3 H s - 30 -0.972983 6 C s 35 0.799194 7 H s - 37 0.666399 8 H s 24 -0.578478 5 H s - 45 -0.580685 10 C s 15 -0.546344 2 C s - 52 0.487170 12 H s 22 -0.460889 4 H s + 6 1.792166 1 C s 20 -1.186664 3 H s + 30 -0.973472 6 C s 35 0.799353 7 H s + 37 0.666766 8 H s 24 -0.578791 5 H s + 45 -0.580375 10 C s 15 -0.546025 2 C s + 52 0.487085 12 H s 22 -0.461165 4 H s - Vector 23 Occ=0.000000D+00 E= 2.042463D-01 + Vector 23 Occ=0.000000D+00 E= 2.042443D-01 MO Center= -1.7D-01, -7.4D-01, 5.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.478040 6 C s 20 -1.172990 3 H s - 9 -1.021520 1 C pz 37 -0.787013 8 H s - 35 -0.781789 7 H s 15 -0.774684 2 C s - 24 0.690734 5 H s 22 0.627158 4 H s - 45 -0.390543 10 C s 50 0.349570 11 H s + 30 1.478300 6 C s 20 -1.172850 3 H s + 9 -1.021147 1 C pz 37 -0.787121 8 H s + 35 -0.781813 7 H s 15 -0.774994 2 C s + 24 0.690197 5 H s 22 0.626479 4 H s + 45 -0.392207 10 C s 50 0.350650 11 H s - Vector 24 Occ=0.000000D+00 E= 2.097205D-01 - MO Center= -7.6D-02, 8.0D-01, -4.0D-02, r^2= 5.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.097247D-01 + MO Center= -7.8D-02, 8.0D-01, -4.0D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.815427 10 C s 50 -1.063368 11 H s - 52 -1.042161 12 H s 30 -0.833221 6 C s - 20 -0.705012 3 H s 9 -0.670250 1 C pz - 22 0.609856 4 H s 37 0.524188 8 H s - 24 0.464206 5 H s 35 0.439630 7 H s + 45 1.815212 10 C s 50 -1.063118 11 H s + 52 -1.042044 12 H s 30 -0.831911 6 C s + 20 -0.705910 3 H s 9 -0.671018 1 C pz + 22 0.610384 4 H s 37 0.523458 8 H s + 24 0.464708 5 H s 35 0.438889 7 H s - Vector 25 Occ=0.000000D+00 E= 2.498095D-01 + Vector 25 Occ=0.000000D+00 E= 2.498047D-01 MO Center= 3.0D-01, -1.1D-01, 2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.453896 2 C s 35 1.012885 7 H s - 37 -1.006887 8 H s 8 -0.899059 1 C py - 6 -0.769207 1 C s 52 0.748646 12 H s - 22 0.725012 4 H s 32 0.699622 6 C py - 31 0.656994 6 C px 50 -0.570736 11 H s + 15 1.453237 2 C s 35 1.012697 7 H s + 37 -1.006860 8 H s 8 -0.899053 1 C py + 6 -0.769050 1 C s 52 0.748962 12 H s + 22 0.725119 4 H s 32 0.699627 6 C py + 31 0.656796 6 C px 50 -0.571051 11 H s - Vector 26 Occ=0.000000D+00 E= 2.535755D-01 + Vector 26 Occ=0.000000D+00 E= 2.535791D-01 MO Center= -3.0D-01, 1.9D-01, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.417700 2 C s 50 1.082482 11 H s - 7 -1.030448 1 C px 6 -0.920327 1 C s - 30 -0.853117 6 C s 46 0.838789 10 C px - 45 -0.719737 10 C s 31 0.630606 6 C px - 52 -0.581479 12 H s 24 0.528083 5 H s + 15 2.418126 2 C s 50 1.082375 11 H s + 7 -1.030492 1 C px 6 -0.920412 1 C s + 30 -0.853245 6 C s 46 0.838594 10 C px + 45 -0.719963 10 C s 31 0.630876 6 C px + 52 -0.581190 12 H s 24 0.527939 5 H s - Vector 27 Occ=0.000000D+00 E= 3.615472D-01 + Vector 27 Occ=0.000000D+00 E= 3.615483D-01 MO Center= 4.9D-01, 3.1D-02, 5.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.445296 2 C px 15 1.670188 2 C s - 30 -1.596581 6 C s 32 -1.321821 6 C py - 46 -1.215065 10 C px 31 1.070527 6 C px - 45 -0.977593 10 C s 6 0.954270 1 C s - 7 0.905692 1 C px 47 0.905610 10 C py + 16 2.445387 2 C px 15 1.669841 2 C s + 30 -1.596584 6 C s 32 -1.321734 6 C py + 46 -1.215245 10 C px 31 1.070610 6 C px + 45 -0.977282 10 C s 6 0.954295 1 C s + 7 0.905681 1 C px 47 0.905344 10 C py - Vector 28 Occ=0.000000D+00 E= 4.146783D-01 + Vector 28 Occ=0.000000D+00 E= 4.146888D-01 MO Center= 2.8D-01, 7.1D-01, -1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.811754 2 C py 45 -2.289325 10 C s - 47 2.289493 10 C py 31 -1.438335 6 C px - 15 1.204536 2 C s 30 0.976699 6 C s - 37 0.815335 8 H s 18 -0.714105 2 C pz - 16 -0.651518 2 C px 7 0.636313 1 C px + 17 2.811911 2 C py 45 -2.289604 10 C s + 47 2.289772 10 C py 31 -1.438096 6 C px + 15 1.205071 2 C s 30 0.976447 6 C s + 37 0.815268 8 H s 18 -0.714050 2 C pz + 16 -0.651165 2 C px 7 0.636413 1 C px - Vector 29 Occ=0.000000D+00 E= 6.472326D-01 + Vector 29 Occ=0.000000D+00 E= 6.472319D-01 MO Center= -2.5D-01, -4.6D-01, 9.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.583269 1 C py 31 0.519210 6 C px - 27 -0.460768 6 C px 7 -0.442742 1 C px - 21 -0.387197 4 H s 4 -0.382789 1 C py - 43 0.362972 10 C py 3 0.355004 1 C px - 23 0.336452 5 H s 47 -0.316683 10 C py + 8 0.583237 1 C py 31 0.519256 6 C px + 27 -0.460801 6 C px 7 -0.442738 1 C px + 21 -0.387193 4 H s 4 -0.382771 1 C py + 43 0.362947 10 C py 3 0.355030 1 C px + 23 0.336435 5 H s 47 -0.316629 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.706363D-01 + MO Center= -4.5D-01, -3.0D-01, -7.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.719437 1 C px 32 -0.646048 6 C py + 46 -0.612088 10 C px 9 -0.605483 1 C pz + 3 -0.510514 1 C px 8 0.423964 1 C py + 28 0.400249 6 C py 39 0.393770 9 H s + 16 0.390874 2 C px 42 0.362936 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.089770D-01 + MO Center= -4.7D-01, -3.4D-01, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.814456 1 C px 15 -0.651774 2 C s + 8 0.583144 1 C py 9 0.561926 1 C pz + 3 -0.494071 1 C px 31 -0.439820 6 C px + 17 0.391139 2 C py 19 0.369663 3 H s + 4 -0.367211 1 C py 44 -0.340016 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.403960D-01 + MO Center= 3.5D-01, -2.3D-01, 1.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.846644 9 H s 31 0.737489 6 C px + 18 0.550577 2 C pz 14 -0.535693 2 C pz + 9 0.512428 1 C pz 27 -0.415055 6 C px + 47 0.416447 10 C py 15 0.404755 2 C s + 43 -0.359216 10 C py 38 -0.348228 9 H s + + Vector 33 Occ=0.000000D+00 E= 7.729328D-01 + MO Center= 6.4D-01, -3.1D-01, -1.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.742690 9 H s 9 0.705920 1 C pz + 33 -0.692811 6 C pz 29 0.619302 6 C pz + 38 0.449290 9 H s 32 -0.412118 6 C py + 28 0.408514 6 C py 18 -0.374837 2 C pz + 51 0.328846 12 H s 19 0.301370 3 H s + + Vector 34 Occ=0.000000D+00 E= 7.928070D-01 + MO Center= 2.6D-01, 4.8D-01, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.799254 10 C pz 48 -0.678957 10 C pz + 17 -0.584555 2 C py 9 0.525625 1 C pz + 8 0.412902 1 C py 33 0.348549 6 C pz + 29 -0.334714 6 C pz 36 0.292639 8 H s + 45 0.290520 10 C s 7 -0.265665 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.020363D-01 + MO Center= 6.3D-01, 3.3D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.854237 6 C pz 18 0.835286 2 C pz + 48 -0.833791 10 C pz 17 0.708848 2 C py + 44 0.567699 10 C pz 29 0.545601 6 C pz + 14 -0.442864 2 C pz 15 -0.431780 2 C s + 43 0.349413 10 C py 47 -0.350910 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.406671D-01 + MO Center= 3.4D-01, 3.1D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.021643 2 C px 31 0.778530 6 C px + 17 -0.656284 2 C py 47 -0.629170 10 C py + 12 -0.541114 2 C px 49 0.511434 11 H s + 13 0.436267 2 C py 33 0.433175 6 C pz + 34 -0.386757 7 H s 7 0.381971 1 C px + + Vector 37 Occ=0.000000D+00 E= 8.561635D-01 + MO Center= -1.7D-01, 2.1D-01, 1.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.047180 2 C px 47 0.769403 10 C py + 7 0.747931 1 C px 18 -0.594780 2 C pz + 17 0.566348 2 C py 8 0.538982 1 C py + 12 -0.533976 2 C px 13 -0.440972 2 C py + 43 -0.436820 10 C py 51 -0.425799 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.236053D-01 + MO Center= -1.1D-01, -3.8D-01, -9.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.113939 2 C px 17 -0.987283 2 C py + 9 -0.926259 1 C pz 8 0.904174 1 C py + 45 0.813040 10 C s 30 -0.796555 6 C s + 24 0.736779 5 H s 18 0.689002 2 C pz + 39 -0.640976 9 H s 46 -0.640539 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.547158D-01 + MO Center= -2.2D-01, -2.0D-01, -1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.673860 2 C py 8 -1.284892 1 C py + 45 -1.114944 10 C s 22 0.813149 4 H s + 30 0.765122 6 C s 7 0.709261 1 C px + 24 -0.615731 5 H s 4 0.598067 1 C py + 39 -0.577746 9 H s 18 -0.546419 2 C pz + + Vector 40 Occ=0.000000D+00 E= 1.002214D+00 + MO Center= 2.2D-01, -2.3D-01, -8.4D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.151960 2 C px 32 -1.067525 6 C py + 37 0.938834 8 H s 20 0.813121 3 H s + 8 0.780868 1 C py 9 0.752462 1 C pz + 35 -0.756081 7 H s 46 -0.749115 10 C px + 52 0.709656 12 H s 6 0.701673 1 C s + + Vector 41 Occ=0.000000D+00 E= 1.041471D+00 + MO Center= -1.1D-01, -5.7D-01, -5.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.040292 6 C py 20 0.991975 3 H s + 35 0.977717 7 H s 16 -0.854977 2 C px + 46 0.777061 10 C px 6 -0.703651 1 C s + 9 0.661797 1 C pz 19 -0.648631 3 H s + 50 0.591264 11 H s 37 -0.582630 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.066737D+00 + MO Center= -3.6D-01, -3.2D-02, 2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.447955 10 C px 24 1.074094 5 H s + 50 1.057566 11 H s 52 -0.876970 12 H s + 23 -0.655387 5 H s 42 -0.649926 10 C px + 35 -0.641490 7 H s 16 -0.539554 2 C px + 8 0.535645 1 C py 37 0.501413 8 H s + + Vector 43 Occ=0.000000D+00 E= 1.082006D+00 + MO Center= -3.3D-01, 4.5D-02, -3.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.897411 12 H s 46 0.855188 10 C px + 50 0.720281 11 H s 20 0.691409 3 H s + 32 -0.614050 6 C py 22 -0.600695 4 H s + 23 0.567181 5 H s 37 0.548772 8 H s + 31 -0.523073 6 C px 42 -0.521652 10 C px + + Vector 44 Occ=0.000000D+00 E= 1.091216D+00 + MO Center= -1.2D+00, -2.4D-01, 1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.974369 10 C px 21 0.962681 4 H s + 22 -0.835828 4 H s 17 0.597947 2 C py + 23 -0.544844 5 H s 52 0.436266 12 H s + 45 -0.424921 10 C s 8 -0.419658 1 C py + 32 0.419660 6 C py 42 0.409086 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.132998D+00 + MO Center= 1.3D+00, 3.3D-01, 2.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.224094 10 C py 17 1.106752 2 C py + 37 1.041545 8 H s 31 -1.018450 6 C px + 16 -0.961414 2 C px 36 -0.821059 8 H s + 32 0.811544 6 C py 52 -0.809099 12 H s + 35 0.698381 7 H s 50 -0.686058 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.142743D+00 + MO Center= -4.4D-01, -3.1D-01, 1.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.999448 2 C px 7 0.931166 1 C px + 22 0.842428 4 H s 47 0.725494 10 C py + 24 0.712822 5 H s 31 0.659763 6 C px + 50 -0.602984 11 H s 9 -0.581312 1 C pz + 35 -0.515773 7 H s 17 0.513055 2 C py + + Vector 47 Occ=0.000000D+00 E= 1.217172D+00 + MO Center= 4.0D-01, -2.2D-01, 3.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.218842 2 C py 45 -1.839647 10 C s + 31 -1.150878 6 C px 30 1.042630 6 C s + 47 1.010231 10 C py 32 -0.904382 6 C py + 46 0.814553 10 C px 18 -0.791389 2 C pz + 13 -0.680101 2 C py 34 -0.656231 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.474320D+00 + MO Center= -7.3D-02, 2.8D-01, -2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.535830 2 C px 46 -2.008382 10 C px + 30 -1.770298 6 C s 6 1.365055 1 C s + 32 -0.905834 6 C py 45 -0.841079 10 C s + 17 0.834514 2 C py 12 -0.686377 2 C px + 8 0.676396 1 C py 7 0.665145 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.512502D+00 + MO Center= 1.9D-01, 4.7D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.393144 10 C s 6 1.607950 1 C s + 41 -1.293221 10 C s 16 1.074460 2 C px + 26 -0.871084 6 C s 50 -0.759408 11 H s + 30 0.695249 6 C s 17 -0.666747 2 C py + 46 -0.669295 10 C px 2 -0.647422 1 C s + + Vector 50 Occ=0.000000D+00 E= 1.660313D+00 + MO Center= 8.9D-01, -1.1D-02, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.681990 6 C s 45 -2.505330 10 C s + 26 -1.598914 6 C s 17 1.550849 2 C py + 41 1.087096 10 C s 16 -0.935117 2 C px + 15 -0.742227 2 C s 31 -0.675885 6 C px + 37 -0.579653 8 H s 47 0.573192 10 C py + + Vector 51 Occ=0.000000D+00 E= 1.875868D+00 + MO Center= -4.2D-01, -2.3D-01, 1.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.112492 1 C s 45 -2.722228 10 C s + 16 2.640753 2 C px 30 -2.468014 6 C s + 15 2.126574 2 C s 2 -1.585834 1 C s + 17 1.334575 2 C py 47 0.936689 10 C py + 41 0.800555 10 C s 46 -0.788579 10 C px + + Vector 52 Occ=0.000000D+00 E= 2.114095D+00 + MO Center= -2.1D-01, -1.9D-01, -1.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.219964 2 C s 6 -3.076985 1 C s + 45 -2.078511 10 C s 11 -1.858983 2 C s + 30 -1.163042 6 C s 2 1.127201 1 C s + 47 0.788543 10 C py 7 -0.650944 1 C px + 38 -0.548016 9 H s 18 -0.543026 2 C pz center of mass -------------- - x = 0.08337615 y = -0.08374776 z = 0.02976450 + x = 0.08337999 y = -0.08375282 z = 0.02974059 moments of inertia (a.u.) ------------------ - 192.827809800824 -12.878208028492 -0.234894299733 - -12.878208028492 219.405903133683 36.861890332755 - -0.234894299733 36.861890332755 367.780505993877 + 192.827488211504 -12.878029636542 -0.234461869278 + -12.878029636542 219.404032431708 36.860040131859 + -0.234461869278 36.860040131859 367.780791437989 Multipole analysis of the density --------------------------------- @@ -37232,72 +59612,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.245186 -1.162724 -1.162724 2.080263 - 1 0 1 0 -0.302614 1.490587 1.490587 -3.283788 - 1 0 0 1 -0.005952 -0.374074 -0.374074 0.742196 + 1 1 0 0 -0.245602 -1.162981 -1.162981 2.080361 + 1 0 1 0 -0.301921 1.490998 1.490998 -3.283917 + 1 0 0 1 -0.006266 -0.373926 -0.373926 0.741586 - 2 2 0 0 -19.515270 -73.730613 -73.730613 127.945955 - 2 1 1 0 0.892686 -4.292893 -4.292893 9.478473 - 2 1 0 1 -0.051055 0.113817 0.113817 -0.278688 - 2 0 2 0 -21.085039 -65.125921 -65.125921 109.166803 - 2 0 1 1 -0.190120 11.214465 11.214465 -22.619050 - 2 0 0 2 -20.302100 -19.535998 -19.535998 18.769897 + 2 2 0 0 -19.516478 -73.730998 -73.730998 127.945518 + 2 1 1 0 0.893542 -4.292456 -4.292456 9.478453 + 2 1 0 1 -0.051160 0.113800 0.113800 -0.278760 + 2 0 2 0 -21.084775 -65.125924 -65.125924 109.167073 + 2 0 1 1 -0.190453 11.213877 11.213877 -22.618207 + 2 0 0 2 -20.301533 -19.535380 -19.535380 18.769227 - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.360564 -1.387508 0.291075 0.001752 -0.002147 -0.003003 - 2 C 0.136739 0.016794 0.059108 0.017637 -0.022575 0.009163 - 3 H -2.848430 -2.241522 -1.514349 0.001966 0.003053 0.003425 - 4 H -3.867931 -0.098103 0.808128 0.003945 -0.004354 -0.001486 - 5 H -2.274189 -2.895250 1.686368 -0.002354 0.002178 -0.004040 - 6 C 2.425422 -1.389268 0.380252 -0.019299 0.013623 0.025534 - 7 H 2.441814 -2.894118 1.778855 0.002178 0.012659 0.015571 - 8 H 4.149446 -0.287841 0.318908 -0.001185 -0.001149 -0.000740 - 9 H 1.124498 -0.600204 -2.412095 -0.021511 0.029122 -0.043041 - 10 C 0.231415 2.527222 -0.575780 0.004070 -0.019721 -0.014311 - 11 H -1.325200 3.737986 -0.154722 0.013264 -0.006314 0.012853 - 12 H 2.082181 3.391825 -0.696829 -0.000462 -0.004374 0.000074 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.11 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -156.19917618622839 - neb: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -37312,9 +59638,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -37343,7 +59669,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -37355,316 +59681,698 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.360560 -1.387507 0.291052 0.001751 -0.002146 -0.003003 + 2 C 0.136738 0.016795 0.059016 0.017634 -0.022569 0.009158 + 3 H -2.848433 -2.241536 -1.514350 0.001969 0.003056 0.003425 + 4 H -3.867920 -0.098101 0.808122 0.003944 -0.004352 -0.001485 + 5 H -2.274174 -2.895243 1.686378 -0.002356 0.002176 -0.004038 + 6 C 2.425418 -1.389301 0.380204 -0.019296 0.013625 0.025536 + 7 H 2.441808 -2.894095 1.778923 0.002178 0.012655 0.015564 + 8 H 4.149448 -0.287833 0.318906 -0.001185 -0.001147 -0.000742 + 9 H 1.124456 -0.600167 -2.412038 -0.021504 0.029112 -0.043034 + 10 C 0.231435 2.527227 -0.575739 0.004068 -0.019718 -0.014316 + 11 H -1.325190 3.737961 -0.154735 0.013264 -0.006315 0.012859 + 12 H 2.082177 3.391812 -0.696819 -0.000467 -0.004376 0.000075 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.19917814232093 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 249.2 - Time prior to 1st pass: 249.2 + Time after variat. SCF: 43.7 + Time prior to 1st pass: 43.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215723 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.959D+05 #integrals = 8.894D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1150435 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1988329586 -2.77D+02 4.62D-04 3.49D-04 250.2 - d= 0,ls=0.0,diis 2 -156.1988984872 -6.55D-05 1.53D-04 9.90D-06 250.5 - d= 0,ls=0.0,diis 3 -156.1988988015 -3.14D-07 1.04D-04 1.31D-05 250.8 - d= 0,ls=0.0,diis 4 -156.1989001553 -1.35D-06 4.10D-05 5.52D-06 251.1 - d= 0,ls=0.0,diis 5 -156.1989009554 -8.00D-07 1.52D-05 1.13D-07 251.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.1989009742 -1.89D-08 5.46D-06 5.70D-08 251.7 - d= 0,ls=0.0,diis 7 -156.1989009835 -9.24D-09 5.15D-06 7.35D-09 252.0 + d= 0,ls=0.0,diis 1 -156.1988346085 -2.77D+02 4.56D-04 3.51D-04 43.8 + d= 0,ls=0.0,diis 2 -156.1989003233 -6.57D-05 1.38D-04 9.09D-06 43.8 + d= 0,ls=0.0,diis 3 -156.1989015880 -1.26D-06 4.53D-05 7.46D-06 43.9 + d= 0,ls=0.0,diis 4 -156.1989026631 -1.08D-06 2.66D-05 2.22D-07 43.9 + d= 0,ls=0.0,diis 5 -156.1989026465 1.67D-08 1.13D-05 4.83D-07 43.9 + d= 0,ls=0.0,diis 6 -156.1989027204 -7.39D-08 5.29D-06 7.01D-09 44.0 - Total DFT energy = -156.198900983455 - One electron energy = -447.152966599303 - Coulomb energy = 194.784326639283 - Exchange-Corr. energy = -24.537781826222 - Nuclear repulsion energy = 120.707520802787 + Total DFT energy = -156.198902720408 + One electron energy = -447.153811038443 + Coulomb energy = 194.784842383108 + Exchange-Corr. energy = -24.537799481475 + Nuclear repulsion energy = 120.707865416402 - Numeric. integr. density = 31.999985405724 + Numeric. integr. density = 31.999985400864 - Total iterative time = 2.8s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008145D+01 + Vector 1 Occ=2.000000D+00 E=-1.016171D+01 + MO Center= 1.1D-01, -6.2D-02, 5.2D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986609 2 C s 11 0.114935 2 C s + 15 -0.109049 2 C s 30 0.031259 6 C s + 45 0.025899 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012315D+01 + MO Center= -1.2D+00, -7.5D-01, 1.6D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985646 1 C s 2 0.112652 1 C s + 6 -0.095344 1 C s 40 -0.035982 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011731D+01 + MO Center= 1.4D-01, 1.3D+00, -4.1D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985083 10 C s 41 0.107903 10 C s + 45 -0.078291 10 C s 1 0.035493 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008144D+01 MO Center= 1.3D+00, -7.2D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985576 6 C s + 25 0.985576 6 C s 26 0.107406 6 C s + 30 -0.081288 6 C s - Vector 5 Occ=2.000000D+00 E=-8.373804D-01 + Vector 5 Occ=2.000000D+00 E=-8.373801D-01 MO Center= 1.0D-01, -1.9D-02, -6.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.452889 2 C s 6 0.195105 1 C s - 10 -0.176082 2 C s 11 0.167834 2 C s - 45 0.168274 10 C s + 15 0.452880 2 C s 6 0.195097 1 C s + 10 -0.176080 2 C s 11 0.167830 2 C s + 45 0.168301 10 C s 30 0.134167 6 C s + 41 0.101740 10 C s 40 -0.097824 10 C s + 26 0.095762 6 C s 2 0.090928 1 C s - Vector 6 Occ=2.000000D+00 E=-7.033852D-01 + Vector 6 Occ=2.000000D+00 E=-7.033841D-01 MO Center= -7.5D-01, -4.3D-01, 7.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.560925 1 C s 45 -0.211331 10 C s - 1 -0.185364 1 C s 2 0.176187 1 C s + 6 0.560921 1 C s 45 -0.211377 10 C s + 1 -0.185365 1 C s 2 0.176188 1 C s + 12 -0.144332 2 C px 30 -0.132284 6 C s + 19 0.109841 3 H s 23 0.110073 5 H s + 21 0.108031 4 H s 13 -0.086202 2 C py - Vector 7 Occ=2.000000D+00 E=-6.635865D-01 + Vector 7 Occ=2.000000D+00 E=-6.635893D-01 MO Center= 5.7D-01, 1.5D-01, 8.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.397182 6 C s 45 -0.396925 10 C s - 13 -0.176009 2 C py 26 0.159893 6 C s - 25 -0.156531 6 C s + 30 0.397183 6 C s 45 -0.396925 10 C s + 13 -0.175990 2 C py 26 0.159899 6 C s + 25 -0.156538 6 C s 40 0.141994 10 C s + 41 -0.142640 10 C s 12 0.124180 2 C px + 34 0.102836 7 H s 49 -0.100170 11 H s - Vector 8 Occ=2.000000D+00 E=-5.313745D-01 + Vector 8 Occ=2.000000D+00 E=-5.313796D-01 MO Center= 3.2D-01, 2.3D-01, 1.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477356 2 C s 45 -0.317225 10 C s - 30 -0.296870 6 C s 43 -0.183632 10 C py - 6 -0.170081 1 C s + 15 0.477338 2 C s 45 -0.317221 10 C s + 30 -0.296867 6 C s 43 -0.183661 10 C py + 6 -0.170074 1 C s 3 0.124321 1 C px + 51 -0.119439 12 H s 49 -0.117712 11 H s + 27 -0.116302 6 C px 34 -0.107297 7 H s - Vector 9 Occ=2.000000D+00 E=-4.748846D-01 + Vector 9 Occ=2.000000D+00 E=-4.748853D-01 MO Center= -1.4D-01, -6.8D-02, -7.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.174207 1 C px 42 -0.167254 10 C px - 12 -0.158872 2 C px 16 -0.157233 2 C px + 3 0.174215 1 C px 42 -0.167281 10 C px + 12 -0.158865 2 C px 16 -0.157231 2 C px + 14 0.145574 2 C pz 6 -0.140949 1 C s + 19 -0.131505 3 H s 15 0.126094 2 C s + 49 0.123052 11 H s 18 0.113586 2 C pz Vector 10 Occ=2.000000D+00 E=-4.487811D-01 MO Center= 9.2D-02, -1.3D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.206843 1 C py 27 0.206474 6 C px - 30 0.190383 6 C s 13 0.171802 2 C py + 4 0.206825 1 C py 27 0.206483 6 C px + 30 0.190397 6 C s 13 0.171809 2 C py + 8 0.146762 1 C py 43 -0.142532 10 C py + 42 -0.138846 10 C px 17 0.135302 2 C py + 23 -0.134820 5 H s 51 -0.132531 12 H s - Vector 11 Occ=2.000000D+00 E=-4.329948D-01 - MO Center= -5.9D-01, -4.2D-01, 4.7D-02, r^2= 2.8D+00 + Vector 11 Occ=2.000000D+00 E=-4.329936D-01 + MO Center= -5.9D-01, -4.2D-01, 4.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.269936 1 C pz 9 0.209099 1 C pz - 19 -0.160074 3 H s 28 0.152954 6 C py + 5 0.269941 1 C pz 9 0.209101 1 C pz + 19 -0.160079 3 H s 28 0.152944 6 C py + 20 -0.144585 3 H s 21 0.135437 4 H s + 14 0.119734 2 C pz 13 0.113603 2 C py + 22 0.108697 4 H s 12 0.102389 2 C px Vector 12 Occ=2.000000D+00 E=-3.789519D-01 MO Center= -3.5D-01, -5.0D-01, 2.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.190418 5 H s 27 -0.190351 6 C px - 24 -0.186763 5 H s 43 0.179027 10 C py - 4 0.176280 1 C py 5 -0.166040 1 C pz - 13 -0.165678 2 C py 12 0.151407 2 C px + 23 -0.190400 5 H s 27 -0.190326 6 C px + 24 -0.186747 5 H s 43 0.179026 10 C py + 4 0.176234 1 C py 5 -0.166052 1 C pz + 13 -0.165659 2 C py 12 0.151422 2 C px + 8 0.149775 1 C py 9 -0.138606 1 C pz - Vector 13 Occ=2.000000D+00 E=-3.718511D-01 + Vector 13 Occ=2.000000D+00 E=-3.718550D-01 MO Center= 3.0D-01, 2.5D-01, 5.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.253288 10 C px 28 -0.209258 6 C py - 46 0.192588 10 C px 4 0.184398 1 C py - 51 0.162784 12 H s 49 -0.157472 11 H s - 34 0.153515 7 H s + 42 0.253303 10 C px 28 -0.209212 6 C py + 46 0.192598 10 C px 4 0.184468 1 C py + 51 0.162806 12 H s 49 -0.157461 11 H s + 34 0.153486 7 H s 52 0.147655 12 H s + 32 -0.146529 6 C py 8 0.145785 1 C py - Vector 14 Occ=2.000000D+00 E=-3.539731D-01 - MO Center= 1.8D-01, -2.6D-03, 5.8D-03, r^2= 3.4D+00 + Vector 14 Occ=2.000000D+00 E=-3.539742D-01 + MO Center= 1.8D-01, -2.8D-03, 5.8D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.227278 1 C px 12 -0.208084 2 C px - 7 0.180732 1 C px 27 0.172150 6 C px - 42 0.169791 10 C px 37 0.165940 8 H s - 39 -0.151105 9 H s + 3 0.227268 1 C px 12 -0.208062 2 C px + 7 0.180724 1 C px 27 0.172142 6 C px + 42 0.169751 10 C px 37 0.165929 8 H s + 39 -0.151160 9 H s 36 0.148062 8 H s + 16 -0.144108 2 C px 52 0.144642 12 H s - Vector 15 Occ=2.000000D+00 E=-3.473630D-01 + Vector 15 Occ=2.000000D+00 E=-3.473591D-01 MO Center= 7.6D-02, -1.1D-01, -1.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.230498 2 C py 39 -0.201592 9 H s - 43 -0.175682 10 C py 17 0.168341 2 C py - 20 0.160119 3 H s 29 0.157038 6 C pz - 44 0.154735 10 C pz 19 0.152111 3 H s - 5 -0.150689 1 C pz + 13 0.230500 2 C py 39 -0.201545 9 H s + 43 -0.175695 10 C py 17 0.168336 2 C py + 20 0.160119 3 H s 29 0.157029 6 C pz + 44 0.154733 10 C pz 19 0.152104 3 H s + 5 -0.150663 1 C pz 33 0.138389 6 C pz - Vector 16 Occ=2.000000D+00 E=-1.597018D-01 - MO Center= 7.2D-01, 1.3D-01, -1.6D-01, r^2= 2.7D+00 + Vector 16 Occ=2.000000D+00 E=-1.597055D-01 + MO Center= 7.1D-01, 1.3D-01, -1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.423357 10 C pz 33 0.390739 6 C pz - 44 -0.310783 10 C pz 29 0.286130 6 C pz - 32 0.234673 6 C py 28 0.200582 6 C py - 18 0.170198 2 C pz 39 0.165978 9 H s + 48 -0.423390 10 C pz 33 0.390703 6 C pz + 44 -0.310813 10 C pz 29 0.286105 6 C pz + 32 0.234664 6 C py 28 0.200580 6 C py + 18 0.170221 2 C pz 39 0.165928 9 H s + 14 0.130928 2 C pz 45 0.126554 10 C s - Vector 17 Occ=0.000000D+00 E=-3.705133D-02 + Vector 17 Occ=0.000000D+00 E=-3.704779D-02 MO Center= 3.9D-01, 3.0D-01, -8.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.882277 9 H s 45 -0.429261 10 C s - 48 0.427306 10 C pz 44 0.270039 10 C pz - 38 0.263869 9 H s 30 -0.228840 6 C s - 33 0.215111 6 C pz 29 0.173087 6 C pz - 50 0.163023 11 H s + 39 0.882205 9 H s 45 -0.429342 10 C s + 48 0.427285 10 C pz 44 0.270030 10 C pz + 38 0.263861 9 H s 30 -0.228880 6 C s + 33 0.215242 6 C pz 29 0.173158 6 C pz + 50 0.163091 11 H s 6 -0.142561 1 C s - Vector 18 Occ=0.000000D+00 E= 3.056573D-02 + Vector 18 Occ=0.000000D+00 E= 3.057943D-02 MO Center= 3.1D-01, -2.7D-01, -2.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.768200 2 C pz 39 0.555431 9 H s - 20 0.451588 3 H s 33 -0.410030 6 C pz - 14 0.391850 2 C pz 15 -0.335116 2 C s - 30 0.239564 6 C s 45 0.233416 10 C s - 32 -0.230336 6 C py 29 -0.191568 6 C pz + 18 0.768247 2 C pz 39 0.555689 9 H s + 20 0.451653 3 H s 33 -0.410016 6 C pz + 14 0.391846 2 C pz 15 -0.335213 2 C s + 30 0.239483 6 C s 45 0.233346 10 C s + 32 -0.230328 6 C py 29 -0.191540 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.306925D-01 + Vector 19 Occ=0.000000D+00 E= 1.306913D-01 MO Center= -3.9D-01, -1.5D-01, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.507218 1 C s 22 -0.877625 4 H s - 24 -0.866029 5 H s 52 -0.709589 12 H s - 45 0.644655 10 C s 37 -0.629923 8 H s - 30 0.560084 6 C s 20 -0.534976 3 H s - 47 0.503176 10 C py 50 -0.473559 11 H s + 6 1.507099 1 C s 22 -0.877640 4 H s + 24 -0.865934 5 H s 52 -0.709708 12 H s + 45 0.644792 10 C s 37 -0.629887 8 H s + 30 0.560013 6 C s 20 -0.534893 3 H s + 47 0.503251 10 C py 50 -0.473669 11 H s - Vector 20 Occ=0.000000D+00 E= 1.636040D-01 + Vector 20 Occ=0.000000D+00 E= 1.635972D-01 MO Center= -8.8D-01, 2.1D-01, 2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.097547 4 H s 24 -0.934924 5 H s - 50 0.919300 11 H s 7 0.724577 1 C px - 46 0.707050 10 C px 52 -0.696728 12 H s - 8 -0.660524 1 C py 47 -0.322044 10 C py - 31 0.221580 6 C px 3 0.205049 1 C px + 22 1.097097 4 H s 24 -0.934432 5 H s + 50 0.919779 11 H s 7 0.724662 1 C px + 46 0.707420 10 C px 52 -0.697117 12 H s + 8 -0.660009 1 C py 47 -0.322010 10 C py + 31 0.221783 6 C px 3 0.205083 1 C px - Vector 21 Occ=0.000000D+00 E= 1.686686D-01 + Vector 21 Occ=0.000000D+00 E= 1.686692D-01 MO Center= 2.7D-01, -3.3D-01, 3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.906745 7 H s 37 -0.844401 8 H s - 8 0.793540 1 C py 24 0.754921 5 H s - 32 0.577949 6 C py 52 -0.570368 12 H s - 50 0.560758 11 H s 46 0.476074 10 C px - 22 -0.469452 4 H s 15 -0.423890 2 C s + 35 0.906805 7 H s 37 -0.844166 8 H s + 8 0.793978 1 C py 24 0.755568 5 H s + 32 0.577966 6 C py 52 -0.569896 12 H s + 50 0.560343 11 H s 46 0.475676 10 C px + 22 -0.470239 4 H s 15 -0.423711 2 C s - Vector 22 Occ=0.000000D+00 E= 1.811319D-01 - MO Center= -5.1D-01, -9.0D-02, -2.5D-01, r^2= 6.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.811293D-01 + MO Center= -5.1D-01, -8.9D-02, -2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.790478 1 C s 20 -1.190208 3 H s - 45 -0.968402 10 C s 50 0.802174 11 H s - 52 0.662896 12 H s 30 -0.581651 6 C s - 22 -0.564074 4 H s 15 -0.547016 2 C s - 37 0.496459 8 H s 47 -0.495465 10 C py + 6 1.790515 1 C s 20 -1.189892 3 H s + 45 -0.968918 10 C s 50 0.802363 11 H s + 52 0.663265 12 H s 30 -0.581302 6 C s + 22 -0.564409 4 H s 15 -0.546678 2 C s + 37 0.496331 8 H s 47 -0.495477 10 C py - Vector 23 Occ=0.000000D+00 E= 2.044009D-01 - MO Center= -6.5D-01, 5.2D-02, -2.0D-01, r^2= 5.5D+00 + Vector 23 Occ=0.000000D+00 E= 2.043983D-01 + MO Center= -6.5D-01, 5.3D-02, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.462866 10 C s 20 -1.185352 3 H s - 9 -1.051974 1 C pz 52 -0.779251 12 H s - 15 -0.771483 2 C s 50 -0.774892 11 H s - 22 0.700861 4 H s 24 0.639196 5 H s - 18 0.452153 2 C pz 30 -0.355102 6 C s + 45 1.463192 10 C s 20 -1.185185 3 H s + 9 -1.051572 1 C pz 52 -0.779403 12 H s + 15 -0.771790 2 C s 50 -0.774941 11 H s + 22 0.700312 4 H s 24 0.638496 5 H s + 18 0.452215 2 C pz 30 -0.356903 6 C s - Vector 24 Occ=0.000000D+00 E= 2.095867D-01 + Vector 24 Occ=0.000000D+00 E= 2.095909D-01 MO Center= 7.1D-01, -5.2D-01, 3.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.824318 6 C s 35 -1.069489 7 H s - 37 -1.048073 8 H s 45 -0.861303 10 C s - 20 -0.681520 3 H s 9 -0.655843 1 C pz - 24 0.597464 5 H s 52 0.537585 12 H s - 50 0.454145 11 H s 22 0.451035 4 H s + 30 1.824116 6 C s 35 -1.069251 7 H s + 37 -1.047965 8 H s 45 -0.859888 10 C s + 20 -0.682476 3 H s 9 -0.656711 1 C pz + 24 0.598045 5 H s 52 0.536801 12 H s + 22 0.451616 4 H s 50 0.453319 11 H s - Vector 25 Occ=0.000000D+00 E= 2.499300D-01 + Vector 25 Occ=0.000000D+00 E= 2.499256D-01 MO Center= 8.1D-02, 2.8D-01, 1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.455473 2 C s 46 1.024751 10 C px - 50 1.014158 11 H s 52 -1.008335 12 H s - 7 -0.920730 1 C px 6 -0.769632 1 C s - 37 0.745775 8 H s 24 0.723632 5 H s - 32 -0.591469 6 C py 35 -0.573528 7 H s + 15 1.454374 2 C s 46 1.024631 10 C px + 50 1.013965 11 H s 52 -1.008338 12 H s + 7 -0.920516 1 C px 6 -0.769333 1 C s + 37 0.746193 8 H s 24 0.723795 5 H s + 32 -0.591691 6 C py 35 -0.574076 7 H s - Vector 26 Occ=0.000000D+00 E= 2.534578D-01 - MO Center= 2.9D-02, -3.9D-01, 3.2D-01, r^2= 4.6D+00 + Vector 26 Occ=0.000000D+00 E= 2.534623D-01 + MO Center= 2.8D-02, -3.9D-01, 3.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.417182 2 C s 35 1.083165 7 H s - 6 -0.919402 1 C s 8 -0.859881 1 C py - 45 -0.856326 10 C s 30 -0.720898 6 C s - 47 0.723075 10 C py 31 0.686484 6 C px - 7 -0.643566 1 C px 37 -0.581161 8 H s + 15 2.417917 2 C s 35 1.082951 7 H s + 6 -0.919654 1 C s 8 -0.859799 1 C py + 45 -0.856470 10 C s 30 -0.721230 6 C s + 47 0.723226 10 C py 31 0.686440 6 C px + 7 -0.643930 1 C px 37 -0.580718 8 H s - Vector 27 Occ=0.000000D+00 E= 3.615515D-01 + Vector 27 Occ=0.000000D+00 E= 3.615529D-01 MO Center= 3.5D-01, 2.7D-01, -2.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.794552 2 C px 15 1.672145 2 C s - 17 1.673204 2 C py 47 1.608972 10 C py - 45 -1.596926 10 C s 32 -1.393769 6 C py - 7 1.123243 1 C px 30 -0.977279 6 C s - 6 0.953122 1 C s 35 -0.905827 7 H s + 16 1.794376 2 C px 15 1.671824 2 C s + 17 1.673446 2 C py 47 1.609009 10 C py + 45 -1.596959 10 C s 32 -1.393756 6 C py + 7 1.123332 1 C px 30 -0.977009 6 C s + 6 0.953175 1 C s 35 -0.905943 7 H s - Vector 28 Occ=0.000000D+00 E= 4.145922D-01 + Vector 28 Occ=0.000000D+00 E= 4.146028D-01 MO Center= 8.3D-01, -2.7D-01, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.283191 6 C s 31 -2.215625 6 C px - 16 -2.060775 2 C px 17 2.008571 2 C py - 15 -1.195862 2 C s 47 1.129877 10 C py - 45 -0.979787 10 C s 46 0.836166 10 C px - 8 -0.823393 1 C py 52 -0.815369 12 H s + 30 2.283478 6 C s 31 -2.215776 6 C px + 16 -2.061076 2 C px 17 2.008360 2 C py + 15 -1.196375 2 C s 47 1.129632 10 C py + 45 -0.979556 10 C s 46 0.836166 10 C px + 8 -0.823425 1 C py 52 -0.815307 12 H s - Vector 29 Occ=0.000000D+00 E= 6.472154D-01 + Vector 29 Occ=0.000000D+00 E= 6.472149D-01 MO Center= -4.5D-01, -9.1D-02, -1.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.626408 1 C py 4 -0.463809 1 C py - 46 -0.431212 10 C px 23 0.388538 5 H s - 27 -0.378722 6 C px 31 0.367710 6 C px - 42 0.344294 10 C px 43 0.344582 10 C py - 47 -0.336936 10 C py 21 -0.334657 4 H s + 8 0.626370 1 C py 4 -0.463810 1 C py + 46 -0.431249 10 C px 23 0.388532 5 H s + 27 -0.378680 6 C px 31 0.367643 6 C px + 42 0.344332 10 C px 43 0.344609 10 C py + 47 -0.336991 10 C py 21 -0.334643 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.706316D-01 + MO Center= -3.9D-01, -4.0D-01, -4.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.880266 1 C px 3 -0.617845 1 C px + 32 -0.593606 6 C py 46 -0.542133 10 C px + 9 -0.519810 1 C pz 16 0.444466 2 C px + 47 0.441727 10 C py 39 0.394550 9 H s + 28 0.348678 6 C py 6 0.317499 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.088523D-01 + MO Center= -5.0D-01, -2.9D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.778839 1 C px 15 -0.652152 2 C s + 8 0.646994 1 C py 9 0.543442 1 C pz + 3 -0.492998 1 C px 16 0.443238 2 C px + 4 -0.369760 1 C py 19 0.370147 3 H s + 44 -0.364441 10 C pz 47 -0.360370 10 C py + + Vector 32 Occ=0.000000D+00 E= 7.403734D-01 + MO Center= 8.6D-02, 2.5D-01, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.847202 9 H s 47 0.843299 10 C py + 9 0.494898 1 C pz 14 -0.485855 2 C pz + 43 -0.481118 10 C py 16 -0.477345 2 C px + 18 0.421306 2 C pz 15 0.406892 2 C s + 31 0.363877 6 C px 38 -0.348400 9 H s + + Vector 33 Occ=0.000000D+00 E= 7.729432D-01 + MO Center= 1.9D-01, 5.1D-01, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.793778 10 C pz 44 -0.748687 10 C pz + 39 0.738661 9 H s 9 -0.708466 1 C pz + 38 -0.446279 9 H s 18 0.441640 2 C pz + 36 -0.328673 8 H s 19 -0.299115 3 H s + 31 0.293780 6 C px 5 0.276839 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.929817D-01 + MO Center= 6.4D-01, -1.9D-01, 6.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.697005 1 C pz 29 0.581162 6 C pz + 28 0.545054 6 C py 32 -0.515197 6 C py + 33 -0.501124 6 C pz 16 -0.469594 2 C px + 48 0.424593 10 C pz 44 -0.394336 10 C pz + 18 -0.352608 2 C pz 5 -0.293655 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.020547D-01 + MO Center= 7.4D-01, 1.4D-01, -1.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.014509 2 C pz 33 -0.928604 6 C pz + 48 -0.672514 10 C pz 29 0.649004 6 C pz + 47 -0.584264 10 C py 14 -0.461301 2 C pz + 44 0.463039 10 C pz 15 -0.433025 2 C s + 16 0.407928 2 C px 9 -0.366494 1 C pz + + Vector 36 Occ=0.000000D+00 E= 8.405064D-01 + MO Center= 4.7D-01, 9.1D-02, 2.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.045524 2 C py 47 0.946425 10 C py + 18 -0.622774 2 C pz 13 -0.595645 2 C py + 34 0.511887 7 H s 31 -0.496166 6 C px + 49 -0.388232 11 H s 7 0.379209 1 C px + 33 -0.373072 6 C pz 43 -0.361576 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.560171D-01 + MO Center= 1.3D-01, -3.5D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.173404 2 C px 7 0.804147 1 C px + 12 -0.731183 2 C px 31 0.648137 6 C px + 18 -0.532251 2 C pz 8 0.445876 1 C py + 27 -0.426858 6 C px 36 -0.423476 8 H s + 17 0.351326 2 C py 39 -0.328163 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.244236D-01 + MO Center= -2.7D-01, -9.4D-02, -1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.592510 2 C py 8 -1.239545 1 C py + 30 0.808030 6 C s 45 -0.793107 10 C s + 22 0.736937 4 H s 39 -0.647503 9 H s + 7 0.621066 1 C px 50 0.555032 11 H s + 4 0.541076 1 C py 38 0.534980 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.536879D-01 + MO Center= -1.8D-01, -2.8D-01, -1.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.419515 2 C px 8 1.220803 1 C py + 30 -1.119425 6 C s 17 -1.029188 2 C py + 24 0.814336 5 H s 45 0.771759 10 C s + 46 -0.755578 10 C px 7 -0.700757 1 C px + 22 -0.617028 4 H s 39 -0.571325 9 H s + + Vector 40 Occ=0.000000D+00 E= 1.002354D+00 + MO Center= 1.7D-02, 1.4D-01, -1.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.298049 10 C px 9 -1.023530 1 C pz + 52 -0.939381 12 H s 16 -0.889379 2 C px + 20 -0.816082 3 H s 50 0.752676 11 H s + 37 -0.711459 8 H s 6 -0.701782 1 C s + 18 0.665464 2 C pz 42 -0.643958 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.041559D+00 + MO Center= -4.3D-01, -2.2D-03, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.193061 10 C px 20 0.990162 3 H s + 50 0.976904 11 H s 16 -0.808607 2 C px + 32 0.757008 6 C py 6 -0.706214 1 C s + 17 -0.649888 2 C py 19 -0.646725 3 H s + 35 0.596399 7 H s 52 -0.582131 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.066943D+00 + MO Center= -1.9D-01, -3.1D-01, 2.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.232777 6 C py 22 1.072372 4 H s + 35 1.059406 7 H s 37 -0.880559 8 H s + 21 -0.654542 4 H s 31 0.646956 6 C px + 46 -0.648461 10 C px 50 -0.647357 11 H s + 17 -0.603757 2 C py 28 -0.571393 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.081847D+00 + MO Center= -7.6D-02, -4.3D-01, 1.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.885658 8 H s 46 0.792468 10 C px + 35 -0.712894 7 H s 20 -0.694613 3 H s + 24 0.607607 5 H s 18 -0.582425 2 C pz + 31 -0.568886 6 C px 21 -0.564462 4 H s + 33 0.553723 6 C pz 52 -0.539158 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.091071D+00 + MO Center= -8.1D-01, -8.8D-01, 3.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961810 5 H s 24 -0.833641 5 H s + 32 -0.773917 6 C py 46 0.612639 10 C px + 21 -0.547575 4 H s 31 -0.548903 6 C px + 37 0.447164 8 H s 30 -0.419044 6 C s + 16 0.371288 2 C px 22 0.350574 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.133005D+00 + MO Center= 1.0D+00, 7.6D-01, -1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.429067 2 C py 47 1.324983 10 C py + 52 -1.038148 12 H s 31 -0.928218 6 C px + 51 0.819351 12 H s 37 0.814983 8 H s + 50 -0.695768 11 H s 35 0.687823 7 H s + 32 0.652812 6 C py 36 -0.568759 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.142772D+00 + MO Center= -4.7D-01, -2.6D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.882619 2 C px 24 0.843820 5 H s + 7 0.818940 1 C px 17 0.735735 2 C py + 22 0.710559 4 H s 9 -0.641527 1 C pz + 35 -0.603497 7 H s 32 -0.554201 6 C py + 47 0.551178 10 C py 31 0.527984 6 C px + + Vector 47 Occ=0.000000D+00 E= 1.217401D+00 + MO Center= 1.1D-01, 2.9D-01, -1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.592100 2 C px 17 -1.935298 2 C py + 30 -1.836014 6 C s 46 -1.463840 10 C px + 31 1.328249 6 C px 45 1.047544 10 C s + 18 0.766735 2 C pz 49 -0.657296 11 H s + 6 0.636678 1 C s 34 0.586910 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.474326D+00 + MO Center= 3.1D-01, -4.0D-01, -1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.709771 2 C px 17 2.303102 2 C py + 45 -1.765844 10 C s 32 -1.607803 6 C py + 6 1.363641 1 C s 31 -0.931733 6 C px + 46 -0.900751 10 C px 30 -0.843332 6 C s + 33 0.844031 6 C pz 7 0.832046 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.512523D+00 + MO Center= 5.8D-01, -2.2D-01, 9.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.385659 6 C s 6 1.608041 1 C s + 26 -1.291323 6 C s 18 -1.021249 2 C pz + 17 0.898413 2 C py 41 -0.875958 10 C s + 35 -0.756920 7 H s 45 0.707090 10 C s + 2 -0.646695 1 C s 33 0.509223 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.660128D+00 + MO Center= 5.2D-01, 6.5D-01, -4.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.673799 10 C s 30 -2.519601 6 C s + 17 -1.641817 2 C py 41 -1.595719 10 C s + 26 1.092530 6 C s 16 0.867548 2 C px + 15 -0.729516 2 C s 47 -0.663549 10 C py + 31 0.585308 6 C px 52 -0.577685 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.876162D+00 + MO Center= -3.5D-01, -3.6D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.121120 1 C s 30 -2.714228 6 C s + 16 2.600002 2 C px 45 -2.471940 10 C s + 15 2.117682 2 C s 2 -1.587945 1 C s + 17 1.417188 2 C py 32 -1.107714 6 C py + 26 0.797676 6 C s 11 -0.735452 2 C s + + Vector 52 Occ=0.000000D+00 E= 2.114565D+00 + MO Center= -1.6D-01, -2.7D-01, -1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.228994 2 C s 6 -3.068040 1 C s + 30 -2.082372 6 C s 11 -1.861602 2 C s + 45 -1.176416 10 C s 2 1.124535 1 C s + 7 -0.669346 1 C px 32 -0.624007 6 C py + 38 -0.549299 9 H s 31 0.517556 6 C px center of mass -------------- - x = 0.10913196 y = -0.12940237 z = 0.04338228 + x = 0.10913541 y = -0.12940942 z = 0.04336305 moments of inertia (a.u.) ------------------ - 194.494988374400 -15.898306759405 -6.510903967799 - -15.898306759405 224.979884252685 47.962954002879 - -6.510903967799 47.962954002879 360.605474716520 + 194.493731249375 -15.898625482439 -6.512069202494 + -15.898625482439 224.979864943115 47.963870557604 + -6.512069202494 47.963870557604 360.602679841702 Multipole analysis of the density --------------------------------- @@ -37673,72 +60381,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.375621 -1.556343 -1.556343 2.737065 - 1 0 1 0 -0.074048 2.186993 2.186993 -4.448033 - 1 0 0 1 -0.076262 -0.582863 -0.582863 1.089465 + 1 1 0 0 -0.375226 -1.556190 -1.556190 2.737153 + 1 0 1 0 -0.074786 2.186713 2.186713 -4.448213 + 1 0 0 1 -0.076137 -0.582555 -0.582555 1.088974 - 2 2 0 0 -19.794027 -73.351606 -73.351606 126.909185 - 2 1 1 0 0.967873 -5.111130 -5.111130 11.190133 - 2 1 0 1 -0.512096 -1.956019 -1.956019 3.399941 - 2 0 2 0 -20.482536 -63.426988 -63.426988 106.371440 - 2 0 1 1 0.403777 14.817837 14.817837 -29.231898 - 2 0 0 2 -20.710831 -21.864052 -21.864052 23.017273 + 2 2 0 0 -19.793202 -73.350954 -73.350954 126.908705 + 2 1 1 0 0.967215 -5.111528 -5.111528 11.190271 + 2 1 0 1 -0.512119 -1.956287 -1.956287 3.400454 + 2 0 2 0 -20.483296 -63.426868 -63.426868 106.370440 + 2 0 1 1 0.404454 14.818274 14.818274 -29.232094 + 2 0 0 2 -20.710792 -21.864103 -21.864103 23.017414 - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.340623 -1.422927 0.301876 -0.000046 0.001033 -0.003957 - 2 C 0.211654 -0.116338 0.098176 -0.010455 0.027381 -0.005486 - 3 H -2.862566 -2.216494 -1.521496 0.002727 0.001720 0.003813 - 4 H -3.832466 -0.123556 0.861796 0.001422 -0.004537 -0.002051 - 5 H -2.260412 -2.957000 1.659225 -0.000988 0.004349 -0.004072 - 6 C 2.424757 -1.368673 0.600951 -0.010217 0.005419 -0.021617 - 7 H 2.436483 -2.938509 1.866298 -0.000794 0.018833 0.005214 - 8 H 4.162616 -0.304276 0.416261 -0.003805 0.001468 -0.001743 - 9 H 0.861957 -0.133508 -2.552934 0.021707 -0.047408 -0.020083 - 10 C 0.268585 2.442329 -0.776894 -0.005703 -0.010523 0.032391 - 11 H -1.266220 3.686044 -0.213359 0.007498 0.003049 0.018398 - 12 H 2.111437 3.332921 -0.770983 -0.001347 -0.000782 -0.000807 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.11 | - ---------------------------------------- - | WALL | 0.00 | 0.12 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -156.19890098345462 - neb: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -37753,9 +60407,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -37784,7 +60438,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -37796,329 +60450,707 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.340613 -1.422931 0.301859 -0.000045 0.001032 -0.003957 + 2 C 0.211671 -0.116376 0.098121 -0.010456 0.027379 -0.005488 + 3 H -2.862574 -2.216492 -1.521501 0.002730 0.001720 0.003814 + 4 H -3.832456 -0.123545 0.861801 0.001420 -0.004537 -0.002050 + 5 H -2.260403 -2.956992 1.659219 -0.000987 0.004348 -0.004070 + 6 C 2.424758 -1.368647 0.600977 -0.010214 0.005414 -0.021622 + 7 H 2.436472 -2.938492 1.866280 -0.000795 0.018835 0.005220 + 8 H 4.162600 -0.304271 0.416261 -0.003808 0.001466 -0.001742 + 9 H 0.861949 -0.133522 -2.552877 0.021702 -0.047398 -0.020084 + 10 C 0.268574 2.442309 -0.776945 -0.005699 -0.010524 0.032397 + 11 H -1.266221 3.686055 -0.213298 0.007496 0.003048 0.018390 + 12 H 2.111446 3.332918 -0.770978 -0.001345 -0.000784 -0.000809 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.19890272040828 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 252.7 - Time prior to 1st pass: 252.7 + Time after variat. SCF: 44.3 + Time prior to 1st pass: 44.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215723 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.953D+05 #integrals = 8.911D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1150435 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 32.000032057092 + Grid integrated density: 32.000032062617 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2636904062 -2.77D+02 7.61D-04 8.45D-04 253.6 - Grid integrated density: 32.000032066668 + d= 0,ls=0.0,diis 1 -156.2636892008 -2.77D+02 7.61D-04 8.45D-04 44.3 + Grid integrated density: 32.000032071865 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2638808567 -1.90D-04 1.75D-04 2.31D-05 253.9 - Grid integrated density: 32.000032065642 + d= 0,ls=0.0,diis 2 -156.2638796737 -1.90D-04 1.77D-04 2.38D-05 44.4 + Grid integrated density: 32.000032071390 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2638813812 -5.24D-07 8.82D-05 2.81D-05 254.1 - Grid integrated density: 32.000032065130 + d= 0,ls=0.0,diis 3 -156.2638800318 -3.58D-07 9.08D-05 2.99D-05 44.4 + Grid integrated density: 32.000032070416 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2638847928 -3.41D-06 2.93D-05 1.20D-06 254.4 - Grid integrated density: 32.000032068928 + d= 0,ls=0.0,diis 4 -156.2638836756 -3.64D-06 2.97D-05 1.24D-06 44.5 + Grid integrated density: 32.000032074335 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2638849374 -1.45D-07 9.22D-06 3.39D-07 254.7 - Grid integrated density: 32.000032067782 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2638849809 -4.35D-08 2.44D-06 9.35D-09 255.1 - Grid integrated density: 32.000032067867 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2638849825 -1.55D-09 1.58D-06 1.33D-09 256.2 + d= 0,ls=0.0,diis 5 -156.2638838241 -1.48D-07 9.37D-06 3.56D-07 44.5 - Total DFT energy = -156.263884982494 - One electron energy = -447.865571684856 - Coulomb energy = 195.163145796426 - Exchange-Corr. energy = -24.560922172132 - Nuclear repulsion energy = 120.999463078069 + Total DFT energy = -156.263883824056 + One electron energy = -447.865800942696 + Coulomb energy = 195.163288078520 + Exchange-Corr. energy = -24.560913398580 + Nuclear repulsion energy = 120.999542438701 - Numeric. integr. density = 32.000032067867 + Numeric. integr. density = 32.000032074335 - Total iterative time = 3.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.013683D+01 + MO Center= 1.3D-01, -8.3D-02, 1.1D-01, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.981356 2 C s 11 0.112207 2 C s + 15 -0.102722 2 C s 40 -0.096630 10 C s + 30 0.031955 6 C s 45 0.025401 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.013452D+01 + MO Center= 1.6D-01, 1.2D+00, -5.0D-01, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981229 10 C s 41 0.109557 10 C s + 10 0.096776 2 C s 45 -0.081695 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011677D+01 + MO Center= -1.2D+00, -7.7D-01, 1.7D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986039 1 C s 2 0.112627 1 C s + 6 -0.095257 1 C s + Vector 4 Occ=2.000000D+00 E=-1.008205D+01 MO Center= 1.3D+00, -7.1D-01, 4.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985489 6 C s + 25 0.985489 6 C s 26 0.107213 6 C s + 30 -0.082777 6 C s - Vector 5 Occ=2.000000D+00 E=-8.292222D-01 + Vector 5 Occ=2.000000D+00 E=-8.292259D-01 MO Center= 1.2D-01, 1.1D-02, -4.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.392945 2 C s 45 0.231088 10 C s - 6 0.190012 1 C s 10 -0.169540 2 C s - 11 0.166682 2 C s + 15 0.392949 2 C s 45 0.231082 10 C s + 6 0.190013 1 C s 10 -0.169541 2 C s + 11 0.166682 2 C s 30 0.149837 6 C s + 40 -0.108398 10 C s 41 0.108177 10 C s + 26 0.099526 6 C s 25 -0.090386 6 C s - Vector 6 Occ=2.000000D+00 E=-6.992831D-01 + Vector 6 Occ=2.000000D+00 E=-6.992853D-01 MO Center= -7.4D-01, -3.6D-01, 5.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.559220 1 C s 45 -0.286068 10 C s - 1 -0.183538 1 C s 2 0.173792 1 C s + 6 0.559223 1 C s 45 -0.286053 10 C s + 1 -0.183539 1 C s 2 0.173794 1 C s + 12 -0.130056 2 C px 23 0.110079 5 H s + 19 0.105996 3 H s 21 0.105384 4 H s + 30 -0.098067 6 C s 40 0.097673 10 C s - Vector 7 Occ=2.000000D+00 E=-6.698126D-01 + Vector 7 Occ=2.000000D+00 E=-6.698133D-01 MO Center= 6.3D-01, 3.3D-03, 1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.415375 6 C s 45 -0.386077 10 C s - 26 0.171487 6 C s 25 -0.165885 6 C s + 30 0.415365 6 C s 45 -0.386087 10 C s + 26 0.171486 6 C s 25 -0.165884 6 C s + 13 -0.147763 2 C py 12 0.138209 2 C px + 40 0.129204 10 C s 41 -0.126937 10 C s + 34 0.106105 7 H s 36 0.088932 8 H s - Vector 8 Occ=2.000000D+00 E=-5.253139D-01 + Vector 8 Occ=2.000000D+00 E=-5.253134D-01 MO Center= 3.0D-01, 2.4D-01, 1.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.465087 2 C s 45 -0.287261 10 C s - 30 -0.264506 6 C s 43 -0.207900 10 C py - 6 -0.177161 1 C s + 15 0.465084 2 C s 45 -0.287270 10 C s + 30 -0.264502 6 C s 43 -0.207896 10 C py + 6 -0.177164 1 C s 3 0.133336 1 C px + 27 -0.131312 6 C px 51 -0.126549 12 H s + 10 -0.113803 2 C s 49 -0.113881 11 H s - Vector 9 Occ=2.000000D+00 E=-4.706752D-01 + Vector 9 Occ=2.000000D+00 E=-4.706774D-01 MO Center= -7.7D-02, 8.8D-02, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.160145 1 C px 42 -0.153148 10 C px + 3 0.160146 1 C px 42 -0.153130 10 C px + 49 0.148443 11 H s 43 0.142822 10 C py + 14 0.139459 2 C pz 12 -0.126855 2 C px + 19 -0.124234 3 H s 6 -0.122916 1 C s + 16 -0.123159 2 C px 15 0.118341 2 C s - Vector 10 Occ=2.000000D+00 E=-4.487879D-01 + Vector 10 Occ=2.000000D+00 E=-4.487874D-01 MO Center= 2.5D-01, -1.5D-01, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.212198 6 C px 4 0.196599 1 C py - 30 0.195500 6 C s 42 -0.179536 10 C px - 12 -0.156305 2 C px + 27 0.212193 6 C px 4 0.196607 1 C py + 30 0.195513 6 C s 42 -0.179542 10 C px + 12 -0.156313 2 C px 51 -0.140430 12 H s + 13 0.138906 2 C py 8 0.137360 1 C py + 23 -0.135444 5 H s 16 -0.126931 2 C px - Vector 11 Occ=2.000000D+00 E=-4.286108D-01 + Vector 11 Occ=2.000000D+00 E=-4.286140D-01 MO Center= -3.6D-01, -4.4D-01, 9.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.209866 1 C pz 28 0.196066 6 C py - 9 0.163182 1 C pz 21 0.161466 4 H s + 5 0.209854 1 C pz 28 0.196076 6 C py + 9 0.163173 1 C pz 21 0.161467 4 H s + 22 0.137232 4 H s 3 -0.131726 1 C px + 32 0.129299 6 C py 19 -0.127784 3 H s + 34 -0.126976 7 H s 13 0.120354 2 C py - Vector 12 Occ=2.000000D+00 E=-3.880855D-01 + Vector 12 Occ=2.000000D+00 E=-3.880893D-01 MO Center= -3.1D-01, -3.5D-01, -5.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.257068 1 C pz 9 0.207875 1 C pz - 19 -0.174610 3 H s 28 -0.166348 6 C py - 20 -0.162472 3 H s + 5 0.257083 1 C pz 9 0.207887 1 C pz + 19 -0.174619 3 H s 28 -0.166336 6 C py + 20 -0.162481 3 H s 43 -0.145966 10 C py + 23 0.132249 5 H s 47 -0.131979 10 C py + 12 -0.130810 2 C px 24 0.129387 5 H s - Vector 13 Occ=2.000000D+00 E=-3.725731D-01 + Vector 13 Occ=2.000000D+00 E=-3.725729D-01 MO Center= -2.4D-01, -2.6D-01, 2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.245624 1 C py 8 0.199085 1 C py - 42 0.185492 10 C px 23 -0.178826 5 H s - 24 -0.164853 5 H s 27 -0.165072 6 C px - 21 0.162654 4 H s 22 0.155216 4 H s + 4 0.245617 1 C py 8 0.199081 1 C py + 42 0.185482 10 C px 23 -0.178815 5 H s + 24 -0.164838 5 H s 27 -0.165083 6 C px + 21 0.162659 4 H s 22 0.155222 4 H s + 36 -0.138221 8 H s 46 0.135858 10 C px - Vector 14 Occ=2.000000D+00 E=-3.516602D-01 + Vector 14 Occ=2.000000D+00 E=-3.516617D-01 MO Center= 1.8D-01, 4.0D-02, 3.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.248099 1 C px 12 -0.248497 2 C px - 7 0.193781 1 C px 27 0.186287 6 C px - 42 0.182641 10 C px 52 0.180560 12 H s - 37 0.167617 8 H s 16 -0.162623 2 C px - 51 0.154319 12 H s + 3 0.248088 1 C px 12 -0.248494 2 C px + 7 0.193771 1 C px 27 0.186278 6 C px + 42 0.182668 10 C px 52 0.180571 12 H s + 37 0.167602 8 H s 16 -0.162621 2 C px + 51 0.154333 12 H s 46 0.145707 10 C px - Vector 15 Occ=2.000000D+00 E=-3.294790D-01 + Vector 15 Occ=2.000000D+00 E=-3.294784D-01 MO Center= 1.4D-01, 1.9D-01, -1.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.263859 2 C py 44 0.221009 10 C pz - 17 0.196724 2 C py 39 -0.195785 9 H s - 48 0.189775 10 C pz 29 0.175406 6 C pz - 43 -0.157529 10 C py + 13 0.263870 2 C py 44 0.220993 10 C pz + 17 0.196730 2 C py 39 -0.195787 9 H s + 48 0.189760 10 C pz 29 0.175411 6 C pz + 43 -0.157552 10 C py 33 0.149702 6 C pz + 50 -0.146773 11 H s 35 0.125727 7 H s - Vector 16 Occ=2.000000D+00 E=-1.996332D-01 + Vector 16 Occ=2.000000D+00 E=-1.996358D-01 MO Center= 6.8D-01, -1.4D-01, -5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.334575 6 C pz 18 0.302441 2 C pz - 29 0.284612 6 C pz 48 -0.267390 10 C pz - 14 0.250043 2 C pz 39 0.228866 9 H s - 44 -0.229489 10 C pz 32 0.222975 6 C py - 28 0.199525 6 C py + 33 0.334568 6 C pz 18 0.302447 2 C pz + 29 0.284607 6 C pz 48 -0.267384 10 C pz + 14 0.250049 2 C pz 39 0.228876 9 H s + 44 -0.229484 10 C pz 32 0.222976 6 C py + 28 0.199530 6 C py 38 0.110919 9 H s - Vector 17 Occ=0.000000D+00 E= 2.644239D-02 + Vector 17 Occ=0.000000D+00 E= 2.643322D-02 MO Center= 1.4D-01, 4.6D-01, -1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.102564 9 H s 45 -0.707517 10 C s - 48 0.509133 10 C pz 20 0.310214 3 H s - 50 0.307102 11 H s 6 -0.265068 1 C s - 18 0.255316 2 C pz 44 0.246898 10 C pz - 38 0.218720 9 H s 15 -0.193465 2 C s + 39 1.102550 9 H s 45 -0.707699 10 C s + 48 0.509240 10 C pz 20 0.310052 3 H s + 50 0.307191 11 H s 6 -0.265013 1 C s + 18 0.255035 2 C pz 44 0.246961 10 C pz + 38 0.218733 9 H s 15 -0.193436 2 C s - Vector 18 Occ=0.000000D+00 E= 3.733215D-02 + Vector 18 Occ=0.000000D+00 E= 3.733204D-02 MO Center= 4.5D-01, -2.5D-01, 8.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.625349 2 C pz 33 -0.507667 6 C pz - 45 0.410816 10 C s 20 0.352418 3 H s - 14 0.341485 2 C pz 32 -0.299727 6 C py - 50 -0.278942 11 H s 30 0.272412 6 C s - 29 -0.260878 6 C pz 48 -0.219448 10 C pz + 18 0.625473 2 C pz 33 -0.507727 6 C pz + 45 0.410508 10 C s 20 0.352571 3 H s + 14 0.341542 2 C pz 32 -0.299733 6 C py + 50 -0.278795 11 H s 30 0.272340 6 C s + 29 -0.260882 6 C pz 48 -0.219207 10 C pz - Vector 19 Occ=0.000000D+00 E= 1.332877D-01 - MO Center= -7.3D-03, -1.2D-01, 1.9D-01, r^2= 6.2D+00 + Vector 19 Occ=0.000000D+00 E= 1.332885D-01 + MO Center= -7.4D-03, -1.2D-01, 1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.403248 1 C s 24 -0.901253 5 H s - 52 -0.887895 12 H s 37 -0.685586 8 H s - 22 -0.669154 4 H s 45 0.626782 10 C s - 30 0.596670 6 C s 20 -0.485666 3 H s - 47 0.487330 10 C py 31 0.473832 6 C px + 6 1.403305 1 C s 24 -0.901235 5 H s + 52 -0.887907 12 H s 37 -0.685568 8 H s + 22 -0.669215 4 H s 45 0.626772 10 C s + 30 0.596631 6 C s 20 -0.485708 3 H s + 47 0.487329 10 C py 31 0.473814 6 C px - Vector 20 Occ=0.000000D+00 E= 1.621298D-01 + Vector 20 Occ=0.000000D+00 E= 1.621287D-01 MO Center= -4.3D-01, 8.5D-01, -6.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.190211 11 H s 22 0.897739 4 H s - 46 0.881208 10 C px 52 -0.802201 12 H s - 7 0.673532 1 C px 39 -0.413913 9 H s - 47 -0.388522 10 C py 48 -0.384675 10 C pz - 24 -0.335987 5 H s 37 -0.336438 8 H s + 50 1.190084 11 H s 22 0.897997 4 H s + 46 0.881169 10 C px 52 -0.802213 12 H s + 7 0.673560 1 C px 39 -0.413895 9 H s + 47 -0.388535 10 C py 48 -0.384615 10 C pz + 24 -0.336157 5 H s 37 -0.336302 8 H s - Vector 21 Occ=0.000000D+00 E= 1.706302D-01 + Vector 21 Occ=0.000000D+00 E= 1.706309D-01 MO Center= -1.3D-01, -7.4D-01, 5.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.029470 5 H s 8 0.945388 1 C py - 35 0.906002 7 H s 22 -0.835540 4 H s - 37 -0.780588 8 H s 32 0.614329 6 C py - 33 -0.388091 6 C pz 47 0.264090 10 C py - 52 -0.262159 12 H s 4 0.257465 1 C py + 24 1.029423 5 H s 8 0.945343 1 C py + 35 0.906042 7 H s 22 -0.835357 4 H s + 37 -0.780606 8 H s 32 0.614322 6 C py + 33 -0.388114 6 C pz 47 0.263953 10 C py + 52 -0.262287 12 H s 4 0.257453 1 C py - Vector 22 Occ=0.000000D+00 E= 1.810064D-01 + Vector 22 Occ=0.000000D+00 E= 1.810041D-01 MO Center= -6.6D-01, 1.7D-01, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.702644 1 C s 45 -1.106264 10 C s - 20 -1.078965 3 H s 50 0.968467 11 H s - 22 -0.713275 4 H s 52 0.688018 12 H s - 47 -0.535090 10 C py 24 -0.506624 5 H s - 37 0.394682 8 H s 30 -0.384662 6 C s + 6 1.702576 1 C s 45 -1.106231 10 C s + 20 -1.079020 3 H s 50 0.968563 11 H s + 22 -0.713069 4 H s 52 0.687979 12 H s + 47 -0.535173 10 C py 24 -0.506617 5 H s + 37 0.394704 8 H s 30 -0.384616 6 C s - Vector 23 Occ=0.000000D+00 E= 2.027448D-01 + Vector 23 Occ=0.000000D+00 E= 2.027478D-01 MO Center= 7.6D-01, 6.8D-02, 1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.453792 6 C s 45 -1.434312 10 C s - 37 -0.957424 8 H s 35 -0.935338 7 H s - 52 0.898105 12 H s 20 0.694993 3 H s - 50 0.651255 11 H s 15 0.613062 2 C s - 9 0.505961 1 C pz 6 -0.468403 1 C s + 30 1.453172 6 C s 45 -1.434361 10 C s + 37 -0.957113 8 H s 35 -0.934993 7 H s + 52 0.898053 12 H s 20 0.695655 3 H s + 50 0.651335 11 H s 15 0.613401 2 C s + 9 0.506599 1 C pz 6 -0.468267 1 C s - Vector 24 Occ=0.000000D+00 E= 2.095340D-01 + Vector 24 Occ=0.000000D+00 E= 2.095342D-01 MO Center= -6.7D-01, -8.5D-01, 5.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.280175 3 H s 9 1.168932 1 C pz - 30 -1.172497 6 C s 22 -0.840452 4 H s - 24 -0.810520 5 H s 35 0.620380 7 H s - 37 0.621400 8 H s 15 0.442893 2 C s - 18 -0.322096 2 C pz 5 0.304830 1 C pz + 20 1.279730 3 H s 9 1.168620 1 C pz + 30 -1.173342 6 C s 22 -0.840403 4 H s + 24 -0.810451 5 H s 35 0.620850 7 H s + 37 0.622018 8 H s 15 0.442543 2 C s + 18 -0.321886 2 C pz 5 0.304746 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.431712D-01 + Vector 25 Occ=0.000000D+00 E= 2.431729D-01 MO Center= 2.4D-01, -2.4D-01, 3.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.035388 7 H s 24 0.947167 5 H s - 52 -0.871292 12 H s 46 0.823228 10 C px - 50 0.764571 11 H s 37 0.760079 8 H s - 22 -0.733143 4 H s 7 -0.650048 1 C px - 32 -0.622744 6 C py 8 0.592695 1 C py + 35 -1.035424 7 H s 24 0.947216 5 H s + 52 -0.871273 12 H s 46 0.823240 10 C px + 50 0.764565 11 H s 37 0.760038 8 H s + 22 -0.733038 4 H s 7 -0.650143 1 C px + 32 -0.622740 6 C py 8 0.592595 1 C py - Vector 26 Occ=0.000000D+00 E= 2.593684D-01 + Vector 26 Occ=0.000000D+00 E= 2.593669D-01 MO Center= -3.9D-01, -2.0D-01, 1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.908024 2 C s 6 -1.208810 1 C s - 7 -1.024034 1 C px 45 -0.884537 10 C s - 47 0.871977 10 C py 30 -0.771128 6 C s - 16 -0.743964 2 C px 8 -0.708075 1 C py - 35 0.571992 7 H s 31 0.500407 6 C px + 15 2.907959 2 C s 6 -1.208703 1 C s + 7 -1.023954 1 C px 45 -0.884595 10 C s + 47 0.872021 10 C py 30 -0.771205 6 C s + 16 -0.743930 2 C px 8 -0.708103 1 C py + 35 0.572142 7 H s 31 0.500375 6 C px - Vector 27 Occ=0.000000D+00 E= 3.531681D-01 + Vector 27 Occ=0.000000D+00 E= 3.531684D-01 MO Center= 3.6D-01, 1.5D-01, -2.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.838557 2 C py 45 -1.620515 10 C s - 16 1.545487 2 C px 47 1.521152 10 C py - 32 -1.342458 6 C py 7 1.170732 1 C px - 15 1.104875 2 C s 37 1.090222 8 H s - 6 1.057348 1 C s 35 -0.995881 7 H s + 17 1.838562 2 C py 45 -1.620430 10 C s + 16 1.545429 2 C px 47 1.521103 10 C py + 32 -1.342490 6 C py 7 1.170746 1 C px + 15 1.104714 2 C s 37 1.090300 8 H s + 6 1.057345 1 C s 35 -0.995973 7 H s - Vector 28 Occ=0.000000D+00 E= 4.235855D-01 + Vector 28 Occ=0.000000D+00 E= 4.235915D-01 MO Center= 1.0D+00, -5.1D-01, 3.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.812667 6 C s 16 -2.484633 2 C px - 31 -2.439722 6 C px 15 -2.040965 2 C s - 17 1.652705 2 C py 32 1.084482 6 C py - 8 -0.846367 1 C py 46 0.842043 10 C px - 18 -0.804697 2 C pz 52 -0.724514 12 H s + 30 2.812746 6 C s 16 -2.484691 2 C px + 31 -2.439765 6 C px 15 -2.041121 2 C s + 17 1.652628 2 C py 32 1.084505 6 C py + 8 -0.846369 1 C py 46 0.842027 10 C px + 18 -0.804721 2 C pz 52 -0.724492 12 H s - Vector 29 Occ=0.000000D+00 E= 6.469364D-01 + Vector 29 Occ=0.000000D+00 E= 6.469366D-01 MO Center= -4.9D-01, 6.3D-02, -1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.573112 1 C py 46 -0.485603 10 C px - 4 -0.458697 1 C py 42 0.415182 10 C px - 47 -0.408496 10 C py 23 0.377499 5 H s - 9 -0.355772 1 C pz 43 0.330703 10 C py - 27 -0.324349 6 C px 21 -0.301776 4 H s + 8 0.573096 1 C py 46 -0.485597 10 C px + 4 -0.458701 1 C py 42 0.415199 10 C px + 47 -0.408471 10 C py 23 0.377493 5 H s + 9 -0.355800 1 C pz 43 0.330690 10 C py + 27 -0.324337 6 C px 21 -0.301769 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.761498D-01 + MO Center= -4.2D-01, -5.1D-01, 2.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.949503 1 C px 3 -0.676239 1 C px + 16 0.581240 2 C px 46 -0.508496 10 C px + 32 -0.473421 6 C py 9 -0.383401 1 C pz + 6 0.375550 1 C s 15 -0.372632 2 C s + 31 -0.330275 6 C px 39 0.311520 9 H s + + Vector 31 Occ=0.000000D+00 E= 7.202720D-01 + MO Center= -2.0D-01, -1.2D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.654172 1 C py 7 0.597255 1 C px + 16 0.550704 2 C px 15 -0.533251 2 C s + 48 0.467924 10 C pz 9 0.449365 1 C pz + 44 -0.445812 10 C pz 47 -0.415980 10 C py + 14 -0.397938 2 C pz 3 -0.384949 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.383039D-01 + MO Center= -3.1D-02, 2.8D-01, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.758445 10 C py 9 0.648639 1 C pz + 44 0.506388 10 C pz 48 -0.456269 10 C pz + 16 -0.443997 2 C px 43 -0.423520 10 C py + 29 -0.361629 6 C pz 5 -0.355842 1 C pz + 17 0.335777 2 C py 33 0.331868 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.848241D-01 + MO Center= 6.2D-01, 2.1D-02, -4.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.123867 2 C pz 39 0.891692 9 H s + 33 -0.728672 6 C pz 38 -0.660822 9 H s + 9 -0.569146 1 C pz 14 -0.481863 2 C pz + 29 0.482269 6 C pz 31 0.422236 6 C px + 45 0.338235 10 C s 51 -0.307022 12 H s + + Vector 34 Occ=0.000000D+00 E= 7.947146D-01 + MO Center= 4.5D-01, -4.0D-01, 3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.791323 1 C pz 29 0.656067 6 C pz + 33 -0.625613 6 C pz 16 -0.479655 2 C px + 28 0.479268 6 C py 32 -0.458900 6 C py + 5 -0.358455 1 C pz 19 0.356386 3 H s + 30 0.325721 6 C s 47 -0.319135 10 C py + + Vector 35 Occ=0.000000D+00 E= 8.010402D-01 + MO Center= 3.1D-01, 8.0D-01, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.981651 10 C pz 47 0.959637 10 C py + 16 -0.805318 2 C px 30 0.799147 6 C s + 44 -0.766361 10 C pz 18 -0.587226 2 C pz + 17 0.541774 2 C py 8 -0.500942 1 C py + 39 0.495794 9 H s 43 -0.376865 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.549859D-01 + MO Center= 1.7D-01, -2.5D-01, 2.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.100246 2 C py 47 0.888334 10 C py + 18 -0.811252 2 C pz 7 0.635940 1 C px + 13 -0.594526 2 C py 34 0.504068 7 H s + 45 -0.459108 10 C s 14 0.443544 2 C pz + 8 0.388345 1 C py 16 0.379402 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.677193D-01 + MO Center= 6.6D-01, -3.9D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.823312 2 C px 7 0.699932 1 C px + 12 -0.685746 2 C px 36 -0.589183 8 H s + 31 0.554188 6 C px 27 -0.427264 6 C px + 34 -0.383419 7 H s 17 0.362329 2 C py + 48 -0.340867 10 C pz 39 -0.335481 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.090604D-01 + MO Center= -3.8D-01, -8.2D-02, -1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.590898 2 C py 8 -1.306506 1 C py + 30 0.879828 6 C s 16 -0.749092 2 C px + 22 0.713254 4 H s 45 -0.689625 10 C s + 50 0.671369 11 H s 48 -0.639261 10 C pz + 7 0.636011 1 C px 39 -0.587294 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.726542D-01 + MO Center= 3.9D-01, 4.0D-01, -3.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.459584 2 C px 46 -1.265584 10 C px + 52 0.938207 12 H s 30 -0.848501 6 C s + 6 0.817109 1 C s 32 -0.685271 6 C py + 37 0.643663 8 H s 39 -0.612790 9 H s + 50 -0.540595 11 H s 42 0.533921 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.925007D-01 + MO Center= -5.5D-01, -3.0D-01, -1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.155347 1 C pz 17 0.924787 2 C py + 24 -0.905256 5 H s 46 -0.874512 10 C px + 8 -0.862439 1 C py 20 0.805644 3 H s + 45 -0.769619 10 C s 7 0.676054 1 C px + 5 -0.612720 1 C pz 18 -0.596860 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.023162D+00 + MO Center= -2.4D-01, 4.0D-01, -2.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.017235 11 H s 46 0.903166 10 C px + 32 0.727306 6 C py 49 -0.669269 11 H s + 18 -0.658903 2 C pz 16 -0.628922 2 C px + 17 -0.599845 2 C py 20 0.583216 3 H s + 6 -0.525509 1 C s 52 -0.501966 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.061072D+00 + MO Center= -4.9D-01, -4.4D-01, 1.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.121641 4 H s 32 1.086584 6 C py + 35 0.915827 7 H s 37 -0.832394 8 H s + 20 -0.769997 3 H s 8 -0.706619 1 C py + 21 -0.620288 4 H s 46 -0.622214 10 C px + 50 -0.594762 11 H s 31 0.573660 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.078054D+00 + MO Center= 3.9D-01, -5.4D-01, 2.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.112144 8 H s 35 -0.895279 7 H s + 20 -0.852296 3 H s 32 -0.719801 6 C py + 31 -0.703002 6 C px 33 0.614228 6 C pz + 19 0.575159 3 H s 52 -0.526935 12 H s + 36 -0.511219 8 H s 39 0.490696 9 H s + + Vector 44 Occ=0.000000D+00 E= 1.091825D+00 + MO Center= -8.2D-01, -7.1D-01, 3.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.919516 5 H s 24 -0.759015 5 H s + 46 0.717788 10 C px 32 -0.664610 6 C py + 21 -0.586797 4 H s 31 -0.511484 6 C px + 22 0.450776 4 H s 17 -0.426532 2 C py + 45 0.383909 10 C s 37 0.374027 8 H s + + Vector 45 Occ=0.000000D+00 E= 1.131431D+00 + MO Center= -7.0D-01, 2.8D-01, -2.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.293055 2 C py 47 1.058222 10 C py + 24 0.861821 5 H s 52 -0.816973 12 H s + 50 -0.735988 11 H s 46 0.703540 10 C px + 49 0.674374 11 H s 30 0.613879 6 C s + 9 -0.559528 1 C pz 7 0.554181 1 C px + + Vector 46 Occ=0.000000D+00 E= 1.139413D+00 + MO Center= 7.1D-01, -1.7D-02, 1.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.011410 6 C px 35 -0.964309 7 H s + 47 -0.833542 10 C py 17 -0.829186 2 C py + 37 -0.754858 8 H s 52 0.737686 12 H s + 51 -0.703762 12 H s 24 0.672369 5 H s + 32 -0.644050 6 C py 33 0.536463 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.188616D+00 + MO Center= 2.4D-01, 3.2D-01, -8.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.088914 2 C px 30 -1.870464 6 C s + 31 1.164507 6 C px 46 -1.013097 10 C px + 6 0.915899 1 C s 15 0.902973 2 C s + 17 -0.890276 2 C py 45 0.745950 10 C s + 18 0.735245 2 C pz 12 -0.688343 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.468098D+00 + MO Center= 3.7D-01, -4.7D-01, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.102913 2 C px 17 1.802060 2 C py + 45 -1.752371 10 C s 30 -1.719989 6 C s + 32 -1.405571 6 C py 31 -0.857279 6 C px + 26 0.827274 6 C s 37 0.811257 8 H s + 7 0.799200 1 C px 11 0.727312 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.506216D+00 + MO Center= 8.1D-01, -5.5D-01, 2.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.560145 2 C py 30 2.429419 6 C s + 6 1.596303 1 C s 45 -1.485364 10 C s + 18 -1.436324 2 C pz 32 -1.346617 6 C py + 26 -1.175306 6 C s 31 -1.149662 6 C px + 35 -1.024894 7 H s 33 0.923589 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.722384D+00 + MO Center= 2.2D-01, 7.1D-01, -1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.647296 10 C s 15 -2.001410 2 C s + 6 1.754326 1 C s 41 -1.702693 10 C s + 30 -0.978987 6 C s 17 -0.888514 2 C py + 2 -0.681079 1 C s 16 0.675839 2 C px + 52 -0.678162 12 H s 47 -0.646942 10 C py + + Vector 51 Occ=0.000000D+00 E= 1.843909D+00 + MO Center= 1.3D-01, -2.8D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.423133 2 C s 30 -3.431769 6 C s + 6 2.757741 1 C s 16 2.250973 2 C px + 45 -2.233972 10 C s 11 -1.215204 2 C s + 2 -1.156831 1 C s 32 -1.135097 6 C py + 26 1.024505 6 C s 17 0.923998 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.069726D+00 + MO Center= -4.4D-01, -3.1D-01, -7.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.096832 1 C s 15 -3.747932 2 C s + 30 1.630392 6 C s 2 -1.470579 1 C s + 11 1.368671 2 C s 17 1.175233 2 C py + 45 -0.988571 10 C s 7 0.854228 1 C px + 41 0.746729 10 C s 16 0.655926 2 C px center of mass -------------- - x = 0.12561006 y = -0.17223563 z = 0.06881984 + x = 0.12561484 y = -0.17223879 z = 0.06881679 moments of inertia (a.u.) ------------------ - 194.469277478719 -18.987212210370 -10.905696770949 - -18.987212210370 231.128335868996 57.049391099109 - -10.905696770949 57.049391099109 349.416547275328 + 194.469485168506 -18.987130459118 -10.906848911678 + -18.987130459118 231.128327092403 57.049554636365 + -10.906848911678 57.049554636365 349.415913910514 Multipole analysis of the density --------------------------------- @@ -38127,19 +61159,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.270314 -1.713795 -1.713795 3.157276 - 1 0 1 0 0.079100 2.809715 2.809715 -5.540330 - 1 0 0 1 -0.033262 -0.885707 -0.885707 1.738152 + 1 1 0 0 -0.270280 -1.713839 -1.713839 3.157398 + 1 0 1 0 0.079123 2.809767 2.809767 -5.540410 + 1 0 0 1 -0.033120 -0.885597 -0.885597 1.738074 - 2 2 0 0 -19.557933 -72.484505 -72.484505 125.411077 - 2 1 1 0 0.689531 -6.091848 -6.091848 12.873227 - 2 1 0 1 -0.343336 -3.271474 -3.271474 6.199613 - 2 0 2 0 -19.632030 -60.919161 -60.919161 102.206291 - 2 0 1 1 0.231800 17.686393 17.686393 -35.140985 - 2 0 0 2 -21.135194 -24.683987 -24.683987 28.232780 + 2 2 0 0 -19.557782 -72.484284 -72.484284 125.410786 + 2 1 1 0 0.689387 -6.091886 -6.091886 12.873158 + 2 1 0 1 -0.343266 -3.271727 -3.271727 6.200188 + 2 0 2 0 -19.631636 -60.918896 -60.918896 102.206156 + 2 0 1 1 0.231730 17.686331 17.686331 -35.140932 + 2 0 0 2 -21.135418 -24.684181 -24.684181 28.232944 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -38160,28 +61253,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.316449 -1.457862 0.321516 -0.001335 0.000672 -0.006947 - 2 C 0.240319 -0.180296 0.223391 -0.008535 0.023433 -0.043356 - 3 H -2.871174 -2.181539 -1.531337 -0.000639 -0.000265 0.003926 - 4 H -3.794415 -0.162531 0.934065 0.002324 -0.003545 -0.002365 - 5 H -2.241457 -3.038008 1.620747 0.001365 0.006363 -0.004206 - 6 C 2.413104 -1.343939 0.768148 -0.002526 -0.001697 -0.025383 - 7 H 2.424651 -2.973510 1.952039 -0.003169 0.019499 0.003486 - 8 H 4.173233 -0.318622 0.545708 -0.002998 0.001888 -0.001524 - 9 H 0.623954 0.372265 -2.728228 0.026479 -0.087099 0.000817 - 10 C 0.311441 2.298028 -0.959209 -0.013225 0.023506 0.047485 - 11 H -1.189223 3.617955 -0.303648 0.002136 0.012992 0.028834 - 12 H 2.141220 3.248071 -0.874273 0.000123 0.004252 -0.000768 + 1 C -2.316439 -1.457867 0.321506 -0.001334 0.000671 -0.006949 + 2 C 0.240335 -0.180320 0.223370 -0.008525 0.023421 -0.043356 + 3 H -2.871182 -2.181538 -1.531347 -0.000638 -0.000264 0.003927 + 4 H -3.794406 -0.162523 0.934070 0.002320 -0.003543 -0.002364 + 5 H -2.241450 -3.038004 1.620740 0.001366 0.006364 -0.004205 + 6 C 2.413110 -1.343928 0.768172 -0.002527 -0.001692 -0.025379 + 7 H 2.424641 -2.973500 1.952026 -0.003170 0.019503 0.003484 + 8 H 4.173220 -0.318616 0.545713 -0.003003 0.001885 -0.001525 + 9 H 0.623939 0.372258 -2.728223 0.026478 -0.087092 0.000823 + 10 C 0.311432 2.298030 -0.959217 -0.013224 0.023499 0.047473 + 11 H -1.189221 3.617960 -0.303610 0.002133 0.012996 0.028837 + 12 H 2.141223 3.248061 -0.874281 0.000124 0.004254 -0.000766 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.04 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.22 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.26388498249435 + neb: final energy -156.26388382405571 neb: running bead 8 NWChem DFT Module @@ -38191,6 +61284,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -38207,9 +61310,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -38238,7 +61341,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -38250,314 +61353,574 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 258.5 - Time prior to 1st pass: 258.5 + Time after variat. SCF: 44.8 + Time prior to 1st pass: 44.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215683 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.889D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 2 moved= 2 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1150171 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3295506514 -2.77D+02 6.84D-04 9.03D-04 259.3 - d= 0,ls=0.0,diis 2 -156.3297286133 -1.78D-04 1.95D-04 4.02D-05 259.6 - d= 0,ls=0.0,diis 3 -156.3297295672 -9.54D-07 8.87D-05 3.95D-05 260.0 - d= 0,ls=0.0,diis 4 -156.3297344923 -4.93D-06 1.29D-05 2.70D-07 261.6 - d= 0,ls=0.0,diis 5 -156.3297345324 -4.00D-08 4.54D-06 3.44D-08 262.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3297345356 -3.30D-09 1.79D-06 1.37D-08 262.7 - d= 0,ls=0.0,diis 7 -156.3297345375 -1.81D-09 6.19D-07 2.29D-10 263.0 + d= 0,ls=0.0,diis 1 -156.3295493786 -2.77D+02 6.84D-04 9.03D-04 44.8 + d= 0,ls=0.0,diis 2 -156.3297273678 -1.78D-04 1.96D-04 4.04D-05 44.9 + d= 0,ls=0.0,diis 3 -156.3297283119 -9.44D-07 8.91D-05 3.98D-05 44.9 + d= 0,ls=0.0,diis 4 -156.3297332858 -4.97D-06 1.22D-05 2.57D-07 44.9 + d= 0,ls=0.0,diis 5 -156.3297333256 -3.99D-08 3.89D-06 1.86D-08 45.0 - Total DFT energy = -156.329734537460 - One electron energy = -447.706467323270 - Coulomb energy = 195.120796923469 - Exchange-Corr. energy = -24.600651303999 - Nuclear repulsion energy = 120.856587166340 + Total DFT energy = -156.329733325616 + One electron energy = -447.706730486381 + Coulomb energy = 195.121085501908 + Exchange-Corr. energy = -24.600662946243 + Nuclear repulsion energy = 120.856574605101 - Numeric. integr. density = 31.999973297189 + Numeric. integr. density = 31.999973298551 - Total iterative time = 4.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009017D+01 + Vector 1 Occ=2.000000D+00 E=-1.012696D+01 + MO Center= 1.4D-01, -1.2D-01, 1.4D-01, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.984853 2 C s 11 0.111053 2 C s + 15 -0.098523 2 C s 40 -0.039803 10 C s + 30 0.033252 6 C s 1 -0.028683 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.012056D+01 + MO Center= 1.8D-01, 1.2D+00, -5.8D-01, r^2= 4.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.984679 10 C s 41 0.111909 10 C s + 45 -0.091087 10 C s 1 -0.041622 1 C s + 10 0.038746 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011390D+01 + MO Center= -1.2D+00, -7.9D-01, 1.8D-01, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985050 1 C s 2 0.112450 1 C s + 6 -0.094928 1 C s 40 0.039764 10 C s + 10 0.029894 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009018D+01 MO Center= 1.3D+00, -7.0D-01, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985385 6 C s + 25 0.985385 6 C s 26 0.106944 6 C s + 30 -0.082540 6 C s 15 0.025432 2 C s - Vector 5 Occ=2.000000D+00 E=-8.191752D-01 + Vector 5 Occ=2.000000D+00 E=-8.191688D-01 MO Center= 1.2D-01, -2.9D-02, -1.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.351629 2 C s 45 0.255169 10 C s - 6 0.203886 1 C s 30 0.173489 6 C s - 11 0.168616 2 C s 10 -0.165154 2 C s + 15 0.351622 2 C s 45 0.255169 10 C s + 6 0.203887 1 C s 30 0.173497 6 C s + 11 0.168614 2 C s 10 -0.165153 2 C s + 40 -0.109113 10 C s 41 0.107198 10 C s + 26 0.105450 6 C s 25 -0.095146 6 C s - Vector 6 Occ=2.000000D+00 E=-6.957140D-01 + Vector 6 Occ=2.000000D+00 E=-6.957094D-01 MO Center= -6.9D-01, -2.8D-01, -1.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.546960 1 C s 45 -0.342340 10 C s - 1 -0.178344 1 C s 2 0.168425 1 C s + 6 0.546956 1 C s 45 -0.342344 10 C s + 1 -0.178343 1 C s 2 0.168424 1 C s + 12 -0.117870 2 C px 40 0.112126 10 C s + 23 0.107690 5 H s 41 -0.105232 10 C s + 19 0.101879 3 H s 21 0.101807 4 H s - Vector 7 Occ=2.000000D+00 E=-6.753777D-01 + Vector 7 Occ=2.000000D+00 E=-6.753753D-01 MO Center= 6.1D-01, -7.1D-02, 1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.418457 6 C s 45 -0.374693 10 C s - 26 0.174637 6 C s 25 -0.167450 6 C s + 30 0.418462 6 C s 45 -0.374689 10 C s + 26 0.174638 6 C s 25 -0.167451 6 C s + 12 0.144444 2 C px 6 -0.133209 1 C s + 13 -0.125624 2 C py 40 0.122930 10 C s + 41 -0.118673 10 C s 34 0.104340 7 H s - Vector 8 Occ=2.000000D+00 E=-5.184134D-01 + Vector 8 Occ=2.000000D+00 E=-5.184112D-01 MO Center= 3.5D-01, -1.8D-02, 1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.470031 2 C s 30 -0.260750 6 C s - 45 -0.247282 10 C s 6 -0.183842 1 C s - 43 -0.178768 10 C py 27 -0.165758 6 C px - 3 0.150462 1 C px + 15 0.470027 2 C s 30 -0.260745 6 C s + 45 -0.247277 10 C s 6 -0.183840 1 C s + 43 -0.178770 10 C py 27 -0.165761 6 C px + 3 0.150459 1 C px 10 -0.125989 2 C s + 11 0.124824 2 C s 36 -0.119161 8 H s - Vector 9 Occ=2.000000D+00 E=-4.630105D-01 - MO Center= -4.3D-03, 2.5D-01, -1.6D-01, r^2= 3.1D+00 + Vector 9 Occ=2.000000D+00 E=-4.630070D-01 + MO Center= -4.2D-03, 2.5D-01, -1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.199494 10 C py 49 0.164591 11 H s + 43 0.199486 10 C py 49 0.164595 11 H s + 14 0.146545 2 C pz 47 0.136448 10 C py + 5 0.128956 1 C pz 3 0.125190 1 C px + 27 -0.123319 6 C px 50 0.123615 11 H s + 19 -0.119734 3 H s 38 -0.115430 9 H s - Vector 10 Occ=2.000000D+00 E=-4.470118D-01 + Vector 10 Occ=2.000000D+00 E=-4.470098D-01 MO Center= 2.7D-01, -1.8D-01, 1.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.196308 1 C py 12 -0.196358 2 C px - 42 -0.195187 10 C px 27 0.190415 6 C px - 30 0.171689 6 C s + 4 0.196306 1 C py 12 -0.196348 2 C px + 42 -0.195188 10 C px 27 0.190417 6 C px + 30 0.171677 6 C s 16 -0.146523 2 C px + 51 -0.142318 12 H s 46 -0.141591 10 C px + 23 -0.138144 5 H s 8 0.136380 1 C py - Vector 11 Occ=2.000000D+00 E=-4.351505D-01 + Vector 11 Occ=2.000000D+00 E=-4.351472D-01 MO Center= 3.4D-02, -2.8D-01, 8.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.218991 6 C py 44 0.176313 10 C pz - 21 0.150824 4 H s + 28 0.218991 6 C py 44 0.176316 10 C pz + 21 0.150822 4 H s 3 -0.142930 1 C px + 13 0.142762 2 C py 32 0.143103 6 C py + 34 -0.141694 7 H s 4 0.131848 1 C py + 39 -0.132293 9 H s 38 -0.129896 9 H s - Vector 12 Occ=2.000000D+00 E=-3.938332D-01 + Vector 12 Occ=2.000000D+00 E=-3.938279D-01 MO Center= -8.0D-01, -3.1D-01, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.308891 1 C pz 9 0.246226 1 C pz - 19 -0.211787 3 H s 20 -0.195187 3 H s + 5 0.308881 1 C pz 9 0.246220 1 C pz + 19 -0.211784 3 H s 20 -0.195188 3 H s + 43 -0.139781 10 C py 44 -0.128765 10 C pz + 47 -0.126298 10 C py 49 -0.124676 11 H s + 38 0.119089 9 H s 21 0.108941 4 H s - Vector 13 Occ=2.000000D+00 E=-3.713180D-01 + Vector 13 Occ=2.000000D+00 E=-3.713160D-01 MO Center= -3.1D-01, -4.8D-01, 2.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.225632 1 C py 27 -0.199175 6 C px - 23 -0.189107 5 H s 8 0.184503 1 C py - 24 -0.174651 5 H s 3 -0.168456 1 C px - 21 0.162324 4 H s 22 0.159021 4 H s + 4 0.225631 1 C py 27 -0.199167 6 C px + 23 -0.189117 5 H s 8 0.184500 1 C py + 24 -0.174664 5 H s 3 -0.168446 1 C px + 21 0.162314 4 H s 22 0.159012 4 H s + 36 -0.146542 8 H s 37 -0.146033 8 H s - Vector 14 Occ=2.000000D+00 E=-3.501194D-01 + Vector 14 Occ=2.000000D+00 E=-3.501167D-01 MO Center= 7.3D-02, 3.2D-01, -1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.251809 2 C px 42 0.238259 10 C px - 3 0.231843 1 C px 52 0.208985 12 H s - 46 0.195196 10 C px 51 0.187468 12 H s - 7 0.180514 1 C px 27 0.167276 6 C px - 16 -0.155867 2 C px + 12 -0.251817 2 C px 42 0.238244 10 C px + 3 0.231855 1 C px 52 0.208979 12 H s + 46 0.195183 10 C px 51 0.187461 12 H s + 7 0.180523 1 C px 27 0.167287 6 C px + 16 -0.155874 2 C px 37 0.126853 8 H s - Vector 15 Occ=2.000000D+00 E=-3.262628D-01 + Vector 15 Occ=2.000000D+00 E=-3.262598D-01 MO Center= 3.0D-01, 1.5D-01, -8.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.279983 2 C py 44 0.238501 10 C pz - 17 0.206759 2 C py 48 0.196189 10 C pz - 43 -0.176822 10 C py 35 0.167055 7 H s - 39 -0.159505 9 H s 29 0.156701 6 C pz + 13 0.279986 2 C py 44 0.238505 10 C pz + 17 0.206762 2 C py 48 0.196196 10 C pz + 43 -0.176825 10 C py 35 0.167048 7 H s + 39 -0.159514 9 H s 29 0.156699 6 C pz + 34 0.146939 7 H s 28 -0.137572 6 C py - Vector 16 Occ=2.000000D+00 E=-2.282118D-01 + Vector 16 Occ=2.000000D+00 E=-2.282078D-01 MO Center= 6.5D-01, -3.2D-01, 1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.319750 6 C pz 18 0.315517 2 C pz - 14 0.288750 2 C pz 29 0.288595 6 C pz - 32 0.210432 6 C py 28 0.198046 6 C py - 39 0.172881 9 H s 44 -0.153630 10 C pz + 33 0.319757 6 C pz 18 0.315509 2 C pz + 14 0.288742 2 C pz 29 0.288599 6 C pz + 32 0.210437 6 C py 28 0.198050 6 C py + 39 0.172888 9 H s 44 -0.153629 10 C pz + 48 -0.146444 10 C pz 20 0.120059 3 H s - Vector 17 Occ=0.000000D+00 E= 3.945645D-02 + Vector 17 Occ=0.000000D+00 E= 3.945986D-02 MO Center= 4.8D-01, -4.1D-01, 1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.607773 2 C pz 33 -0.535053 6 C pz - 20 0.410426 3 H s 14 0.347531 2 C pz - 39 0.326982 9 H s 32 -0.324705 6 C py - 29 -0.268493 6 C pz 17 0.242214 2 C py - 28 -0.171347 6 C py 22 -0.165447 4 H s + 18 0.607782 2 C pz 33 -0.535042 6 C pz + 20 0.410439 3 H s 14 0.347532 2 C pz + 39 0.327008 9 H s 32 -0.324703 6 C py + 29 -0.268488 6 C pz 17 0.242210 2 C py + 28 -0.171344 6 C py 22 -0.165453 4 H s - Vector 18 Occ=0.000000D+00 E= 9.487620D-02 + Vector 18 Occ=0.000000D+00 E= 9.487437D-02 MO Center= -1.8D-01, 6.2D-01, -8.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.222647 10 C s 39 -1.072702 9 H s - 6 0.699831 1 C s 50 -0.693722 11 H s - 48 -0.525625 10 C pz 22 -0.490618 4 H s - 20 -0.453542 3 H s 30 0.361460 6 C s - 7 -0.340929 1 C px 15 0.264886 2 C s + 45 1.222621 10 C s 39 -1.072742 9 H s + 6 0.699762 1 C s 50 -0.693662 11 H s + 48 -0.525674 10 C pz 22 -0.490582 4 H s + 20 -0.453496 3 H s 30 0.361447 6 C s + 7 -0.340905 1 C px 15 0.264863 2 C s - Vector 19 Occ=0.000000D+00 E= 1.398256D-01 + Vector 19 Occ=0.000000D+00 E= 1.398267D-01 MO Center= 3.2D-01, -8.1D-02, 8.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.073998 1 C s 24 -0.993362 5 H s - 52 -0.976473 12 H s 37 -0.682032 8 H s - 46 0.619056 10 C px 30 0.580528 6 C s - 39 0.488241 9 H s 31 0.485081 6 C px - 35 -0.454526 7 H s 8 -0.351860 1 C py + 6 1.074041 1 C s 24 -0.993346 5 H s + 52 -0.976438 12 H s 37 -0.682061 8 H s + 46 0.618997 10 C px 30 0.580601 6 C s + 39 0.488264 9 H s 31 0.485082 6 C px + 35 -0.454573 7 H s 8 -0.351843 1 C py - Vector 20 Occ=0.000000D+00 E= 1.698073D-01 + Vector 20 Occ=0.000000D+00 E= 1.698098D-01 MO Center= 5.2D-01, -3.2D-01, 3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.988255 7 H s 37 -0.843358 8 H s - 24 0.773210 5 H s 52 -0.645228 12 H s - 32 0.624313 6 C py 50 0.603168 11 H s - 8 0.573235 1 C py 46 0.533731 10 C px - 48 -0.414083 10 C pz 33 -0.411301 6 C pz + 35 0.988218 7 H s 37 -0.843422 8 H s + 24 0.773173 5 H s 52 -0.645323 12 H s + 32 0.624316 6 C py 50 0.603189 11 H s + 8 0.573173 1 C py 46 0.533794 10 C px + 48 -0.414075 10 C pz 33 -0.411278 6 C pz - Vector 21 Occ=0.000000D+00 E= 1.738640D-01 + Vector 21 Occ=0.000000D+00 E= 1.738647D-01 MO Center= -1.0D+00, 1.2D-01, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.429922 4 H s 6 -1.081492 1 C s - 39 -0.797257 9 H s 8 -0.680379 1 C py - 45 0.652025 10 C s 7 0.545603 1 C px - 52 -0.517486 12 H s 50 0.505736 11 H s - 46 0.456357 10 C px 47 -0.429009 10 C py + 22 1.429923 4 H s 6 -1.081516 1 C s + 39 -0.797126 9 H s 8 -0.680422 1 C py + 45 0.651953 10 C s 7 0.545597 1 C px + 52 -0.517478 12 H s 50 0.505720 11 H s + 46 0.456350 10 C px 47 -0.428981 10 C py - Vector 22 Occ=0.000000D+00 E= 1.831003D-01 + Vector 22 Occ=0.000000D+00 E= 1.831029D-01 MO Center= -5.5D-01, 1.7D-01, -2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.460247 1 C s 50 1.160804 11 H s - 20 -1.090052 3 H s 45 -0.849201 10 C s - 47 -0.674867 10 C py 24 -0.585693 5 H s - 30 -0.513691 6 C s 37 0.479513 8 H s - 48 -0.449156 10 C pz 52 0.439451 12 H s + 6 1.460232 1 C s 50 1.160894 11 H s + 20 -1.089997 3 H s 45 -0.849212 10 C s + 47 -0.674868 10 C py 24 -0.585723 5 H s + 30 -0.513715 6 C s 37 0.479453 8 H s + 48 -0.449173 10 C pz 52 0.439353 12 H s - Vector 23 Occ=0.000000D+00 E= 2.018812D-01 + Vector 23 Occ=0.000000D+00 E= 2.018820D-01 MO Center= 1.2D+00, -8.4D-03, 3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.757448 6 C s 45 -1.275240 10 C s - 37 -1.084575 8 H s 35 -1.052779 7 H s - 52 0.894772 12 H s 50 0.600625 11 H s - 6 -0.505777 1 C s 17 0.387393 2 C py - 48 -0.368911 10 C pz 31 0.324058 6 C px + 30 1.757459 6 C s 45 -1.275261 10 C s + 37 -1.084554 8 H s 35 -1.052799 7 H s + 52 0.894811 12 H s 50 0.600610 11 H s + 6 -0.505734 1 C s 17 0.387378 2 C py + 48 -0.368853 10 C pz 31 0.324033 6 C px - Vector 24 Occ=0.000000D+00 E= 2.099452D-01 + Vector 24 Occ=0.000000D+00 E= 2.099462D-01 MO Center= -1.1D+00, -5.2D-01, -2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.392777 3 H s 9 1.215171 1 C pz - 22 -0.892124 4 H s 24 -0.677057 5 H s - 50 0.574083 11 H s 15 0.524707 2 C s - 39 -0.524323 9 H s 45 -0.482745 10 C s - 30 -0.406783 6 C s 48 -0.397357 10 C pz + 20 1.392755 3 H s 9 1.215175 1 C pz + 22 -0.892156 4 H s 24 -0.677061 5 H s + 50 0.574089 11 H s 15 0.524694 2 C s + 39 -0.524242 9 H s 45 -0.482862 10 C s + 30 -0.406690 6 C s 48 -0.397317 10 C pz - Vector 25 Occ=0.000000D+00 E= 2.381333D-01 + Vector 25 Occ=0.000000D+00 E= 2.381366D-01 MO Center= 1.3D-01, -3.2D-01, 3.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.062304 5 H s 35 -0.972141 7 H s - 52 -0.858060 12 H s 46 0.787699 10 C px - 22 -0.715446 4 H s 50 0.701028 11 H s - 8 0.664119 1 C py 37 0.664778 8 H s - 45 0.633264 10 C s 7 -0.603852 1 C px + 24 1.062288 5 H s 35 -0.972139 7 H s + 52 -0.858085 12 H s 46 0.787721 10 C px + 22 -0.715463 4 H s 50 0.701069 11 H s + 8 0.664142 1 C py 37 0.664814 8 H s + 45 0.633240 10 C s 7 -0.603815 1 C px - Vector 26 Occ=0.000000D+00 E= 2.619560D-01 + Vector 26 Occ=0.000000D+00 E= 2.619619D-01 MO Center= -3.5D-01, -1.3D-01, -3.6D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.924904 2 C s 6 -1.153851 1 C s - 7 -1.033884 1 C px 45 -1.019093 10 C s - 47 0.986890 10 C py 30 -0.737351 6 C s - 16 -0.697273 2 C px 8 -0.643376 1 C py - 31 0.414340 6 C px 35 0.386809 7 H s + 15 2.924977 2 C s 6 -1.153874 1 C s + 7 -1.033900 1 C px 45 -1.019109 10 C s + 47 0.986884 10 C py 30 -0.737353 6 C s + 16 -0.697269 2 C px 8 -0.643381 1 C py + 31 0.414346 6 C px 35 0.386745 7 H s - Vector 27 Occ=0.000000D+00 E= 3.463615D-01 - MO Center= 3.5D-01, 5.2D-03, 1.3D-02, r^2= 4.8D+00 + Vector 27 Occ=0.000000D+00 E= 3.463672D-01 + MO Center= 3.5D-01, 5.3D-03, 1.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.810472 2 C py 45 -1.507890 10 C s - 16 1.460630 2 C px 47 1.328021 10 C py - 32 -1.294273 6 C py 7 1.210777 1 C px - 37 1.151101 8 H s 6 1.132301 1 C s - 35 -1.069678 7 H s 18 -0.716224 2 C pz + 17 1.810515 2 C py 45 -1.507888 10 C s + 16 1.460664 2 C px 47 1.328052 10 C py + 32 -1.294259 6 C py 7 1.210829 1 C px + 37 1.151065 8 H s 6 1.132345 1 C s + 35 -1.069664 7 H s 18 -0.716220 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.301860D-01 + Vector 28 Occ=0.000000D+00 E= 4.301906D-01 MO Center= 1.1D+00, -5.7D-01, 3.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.940681 6 C s 16 -2.588767 2 C px - 31 -2.489552 6 C px 15 -2.296598 2 C s - 17 1.465531 2 C py 32 1.160542 6 C py - 18 -0.948094 2 C pz 8 -0.854161 1 C py - 46 0.825900 10 C px 33 -0.766724 6 C pz + 30 2.940664 6 C s 16 -2.588769 2 C px + 31 -2.489540 6 C px 15 -2.296543 2 C s + 17 1.465552 2 C py 32 1.160546 6 C py + 18 -0.948108 2 C pz 8 -0.854177 1 C py + 46 0.825914 10 C px 33 -0.766745 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.481127D-01 + Vector 29 Occ=0.000000D+00 E= 6.481151D-01 MO Center= -5.1D-01, 1.3D-01, -1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.588584 1 C py 46 -0.529343 10 C px - 4 -0.464912 1 C py 47 -0.464636 10 C py - 42 0.452244 10 C px 9 -0.382641 1 C pz - 15 -0.368944 2 C s 23 0.367781 5 H s - 51 0.328932 12 H s 43 0.300233 10 C py + 8 0.588572 1 C py 46 -0.529357 10 C px + 4 -0.464906 1 C py 47 -0.464584 10 C py + 42 0.452244 10 C px 9 -0.382620 1 C pz + 15 -0.368920 2 C s 23 0.367783 5 H s + 51 0.328940 12 H s 43 0.300221 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.825740D-01 + MO Center= -4.0D-01, -5.8D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.006270 1 C px 3 -0.699149 1 C px + 16 0.677573 2 C px 32 -0.468046 6 C py + 46 -0.460348 10 C px 6 0.391640 1 C s + 15 -0.391560 2 C s 31 -0.383907 6 C px + 27 0.343753 6 C px 30 -0.266612 6 C s + + Vector 31 Occ=0.000000D+00 E= 7.230801D-01 + MO Center= -5.0D-02, -5.1D-01, 3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.618132 1 C py 9 0.607753 1 C pz + 14 -0.457187 2 C pz 33 0.447268 6 C pz + 29 -0.430489 6 C pz 7 0.384731 1 C px + 16 0.373612 2 C px 28 -0.368414 6 C py + 5 -0.362089 1 C pz 19 0.359448 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.258137D-01 + MO Center= 3.3D-01, 5.4D-01, -3.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.015110 10 C py 16 -0.697945 2 C px + 43 -0.575114 10 C py 17 0.535167 2 C py + 30 0.507963 6 C s 44 0.500716 10 C pz + 15 0.481957 2 C s 48 -0.466818 10 C pz + 9 0.414794 1 C pz 29 -0.398567 6 C pz + + Vector 33 Occ=0.000000D+00 E= 7.732720D-01 + MO Center= 3.1D-01, 2.5D-01, -1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.837797 2 C pz 47 -0.833963 10 C py + 48 -0.829115 10 C pz 33 -0.690168 6 C pz + 44 0.615046 10 C pz 29 0.532621 6 C pz + 8 0.498083 1 C py 17 -0.460696 2 C py + 30 -0.449491 6 C s 45 0.439905 10 C s + + Vector 34 Occ=0.000000D+00 E= 8.040208D-01 + MO Center= 1.7D-01, -1.5D-01, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.992068 2 C px 30 -0.919621 6 C s + 9 -0.851955 1 C pz 17 -0.623722 2 C py + 32 0.585209 6 C py 18 0.576675 2 C pz + 28 -0.547741 6 C py 45 0.492163 10 C s + 46 -0.451861 10 C px 6 0.414924 1 C s + + Vector 35 Occ=0.000000D+00 E= 8.339144D-01 + MO Center= 3.7D-01, 5.1D-01, 3.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.756420 2 C py 47 0.686358 10 C py + 13 -0.611323 2 C py 9 -0.551100 1 C pz + 33 -0.480729 6 C pz 39 0.482688 9 H s + 18 0.468620 2 C pz 49 -0.423707 11 H s + 51 -0.413035 12 H s 16 0.353216 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.605094D-01 + MO Center= 9.8D-01, -6.8D-01, 5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.738591 2 C pz 34 -0.692801 7 H s + 47 -0.626704 10 C py 17 -0.572966 2 C py + 36 -0.563706 8 H s 31 0.497986 6 C px + 14 -0.435916 2 C pz 13 0.358490 2 C py + 45 0.343365 10 C s 9 -0.324794 1 C pz + + Vector 37 Occ=0.000000D+00 E= 8.691148D-01 + MO Center= -1.3D-01, -3.1D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.868162 2 C pz 7 -0.784329 1 C px + 16 -0.678109 2 C px 12 0.594337 2 C px + 17 -0.523678 2 C py 8 -0.502332 1 C py + 48 0.472335 10 C pz 14 -0.438475 2 C pz + 39 0.430837 9 H s 33 -0.401864 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.236822D-01 + MO Center= -2.8D-01, -4.7D-02, -2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.392361 2 C py 8 -1.225307 1 C py + 48 -1.010960 10 C pz 16 -0.907039 2 C px + 30 0.867301 6 C s 7 0.724610 1 C px + 22 0.716811 4 H s 39 -0.704003 9 H s + 47 -0.704873 10 C py 50 0.677940 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.823945D-01 + MO Center= 4.8D-01, 5.1D-01, -3.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.542709 10 C px 16 -1.206928 2 C px + 52 -1.107921 12 H s 6 -0.898717 1 C s + 17 -0.884441 2 C py 37 -0.800682 8 H s + 32 0.796029 6 C py 42 -0.737130 10 C px + 50 0.715320 11 H s 9 -0.655551 1 C pz + + Vector 40 Occ=0.000000D+00 E= 9.913854D-01 + MO Center= -6.4D-01, -3.2D-01, -2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.983302 1 C pz 20 0.815697 3 H s + 18 -0.792238 2 C pz 30 0.783678 6 C s + 16 -0.734532 2 C px 8 -0.708581 1 C py + 24 -0.666301 5 H s 19 -0.548916 3 H s + 32 0.535561 6 C py 38 -0.514702 9 H s + + Vector 41 Occ=0.000000D+00 E= 1.024514D+00 + MO Center= -3.9D-01, 4.3D-01, -1.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.786424 11 H s 49 -0.713078 11 H s + 39 -0.656249 9 H s 18 -0.603210 2 C pz + 24 0.559884 5 H s 46 0.555553 10 C px + 8 0.513327 1 C py 20 -0.409569 3 H s + 21 -0.411119 4 H s 38 0.397913 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.061131D+00 + MO Center= 1.7D-01, -3.6D-01, 3.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.188758 6 C py 37 -1.107879 8 H s + 35 1.076378 7 H s 22 0.962684 4 H s + 31 0.775367 6 C px 46 -0.741015 10 C px + 8 -0.692295 1 C py 50 -0.675705 11 H s + 28 -0.586741 6 C py 52 0.541490 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078197D+00 + MO Center= -1.7D-01, -3.4D-01, -4.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.030123 3 H s 39 -0.830350 9 H s + 19 -0.703189 3 H s 37 -0.683697 8 H s + 35 0.664683 7 H s 16 -0.574502 2 C px + 22 -0.537641 4 H s 38 0.514149 9 H s + 51 -0.498359 12 H s 6 -0.491088 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.088096D+00 + MO Center= -7.7D-01, -5.0D-01, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.853127 5 H s 46 0.726902 10 C px + 24 -0.656590 5 H s 21 -0.626342 4 H s + 31 -0.621628 6 C px 32 -0.616085 6 C py + 22 0.579099 4 H s 37 0.480082 8 H s + 49 0.390958 11 H s 27 0.344556 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.126683D+00 + MO Center= -9.1D-01, -2.6D-01, 1.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.136581 5 H s 17 0.885982 2 C py + 30 0.760988 6 C s 16 -0.747557 2 C px + 46 0.744248 10 C px 6 -0.725011 1 C s + 23 -0.675546 5 H s 49 0.663665 11 H s + 47 0.656870 10 C py 9 -0.602099 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.142456D+00 + MO Center= 1.0D+00, 1.9D-01, 6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.136863 6 C px 47 1.057953 10 C py + 17 1.042301 2 C py 35 0.980111 7 H s + 52 -0.962757 12 H s 16 -0.858943 2 C px + 37 0.813987 8 H s 32 0.719275 6 C py + 51 0.669560 12 H s 33 -0.613030 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.183884D+00 + MO Center= 4.8D-02, 2.6D-01, -2.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739159 2 C px 30 -1.720579 6 C s + 31 1.066164 6 C px 45 0.917956 10 C s + 17 -0.836177 2 C py 15 0.772737 2 C s + 18 0.748714 2 C pz 8 0.697981 1 C py + 12 -0.625966 2 C px 6 0.613285 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.450260D+00 + MO Center= 4.7D-01, -4.3D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.492277 6 C s 16 -1.280022 2 C px + 26 -1.274661 6 C s 11 -0.896082 2 C s + 15 0.777741 2 C s 37 -0.728791 8 H s + 45 0.656102 10 C s 2 -0.627521 1 C s + 7 -0.570622 1 C px 35 -0.541925 7 H s + + Vector 49 Occ=0.000000D+00 E= 1.491320D+00 + MO Center= 7.5D-01, -4.9D-01, 3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.180745 2 C py 32 -2.136095 6 C py + 45 -2.025586 10 C s 16 1.925864 2 C px + 6 1.510670 1 C s 18 -1.433514 2 C pz + 31 -1.434892 6 C px 33 1.078443 6 C pz + 35 -0.887995 7 H s 30 0.704101 6 C s + + Vector 50 Occ=0.000000D+00 E= 1.772058D+00 + MO Center= 1.9D-01, -1.1D-01, 2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.782833 1 C s 30 -2.694787 6 C s + 45 2.163288 10 C s 16 1.586292 2 C px + 2 -1.189162 1 C s 41 -1.170593 10 C s + 26 1.064793 6 C s 32 -0.797878 6 C py + 31 0.543782 6 C px 24 -0.502744 5 H s + + Vector 51 Occ=0.000000D+00 E= 1.843974D+00 + MO Center= 4.1D-01, 2.1D-01, 6.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.045064 2 C s 45 -3.210114 10 C s + 30 -3.115628 6 C s 11 -1.644317 2 C s + 16 1.317786 2 C px 41 1.117988 10 C s + 26 0.750564 6 C s 31 0.737058 6 C px + 48 -0.692731 10 C pz 47 0.659611 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.052646D+00 + MO Center= -6.3D-01, -1.5D-01, -9.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.509303 1 C s 45 -2.729609 10 C s + 15 -1.982931 2 C s 17 1.855835 2 C py + 2 -1.617258 1 C s 16 1.331506 2 C px + 41 1.190529 10 C s 7 0.882376 1 C px + 30 0.838937 6 C s 11 0.760374 2 C s center of mass -------------- - x = 0.14193795 y = -0.20619181 z = 0.08442107 + x = 0.14194057 y = -0.20618828 z = 0.08442481 moments of inertia (a.u.) ------------------ - 199.304883516032 -21.362860952969 -15.928327831548 - -21.362860952969 238.118343128190 65.382624151587 - -15.928327831548 65.382624151587 342.729612931830 + 199.305528416621 -21.362506299497 -15.928615453513 + -21.362506299497 238.117171939208 65.382367839756 + -15.928615453513 65.382367839756 342.729853726633 Multipole analysis of the density --------------------------------- @@ -38566,19 +61929,80 @@ File balance: exchanges= 2 moved= 2 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.193459 -1.883557 -1.883557 3.573655 - 1 0 1 0 0.056360 3.231306 3.231306 -6.406251 - 1 0 0 1 -0.056166 -1.096083 -1.096083 2.136001 + 1 1 0 0 -0.193545 -1.883633 -1.883633 3.573722 + 1 0 1 0 0.056415 3.231288 3.231288 -6.406161 + 1 0 0 1 -0.056174 -1.096135 -1.096135 2.136096 - 2 2 0 0 -19.316518 -71.682355 -71.682355 124.048192 - 2 1 1 0 0.539651 -6.782220 -6.782220 14.104091 - 2 1 0 1 -0.169209 -4.812064 -4.812064 9.454920 - 2 0 2 0 -19.523670 -59.992861 -59.992861 100.462051 - 2 0 1 1 -0.054582 20.388837 20.388837 -40.832255 - 2 0 0 2 -20.804372 -27.375471 -27.375471 33.946570 + 2 2 0 0 -19.316906 -71.682339 -71.682339 124.047773 + 2 1 1 0 0.539754 -6.782089 -6.782089 14.103932 + 2 1 0 1 -0.169251 -4.812202 -4.812202 9.455153 + 2 0 2 0 -19.523846 -59.993176 -59.993176 100.462505 + 2 0 1 1 -0.054537 20.388805 20.388805 -40.832147 + 2 0 0 2 -20.804520 -27.375507 -27.375507 33.946494 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -38599,28 +62023,28 @@ File balance: exchanges= 2 moved= 2 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.287319 -1.503000 0.336452 -0.000959 0.000197 -0.006170 - 2 C 0.266584 -0.227548 0.259345 -0.004469 0.011320 -0.031350 - 3 H -2.889161 -2.137878 -1.540938 -0.001862 -0.001019 0.002805 - 4 H -3.740187 -0.216792 1.032111 0.002613 -0.002603 -0.002173 - 5 H -2.209328 -3.142138 1.565529 0.001600 0.005729 -0.003395 - 6 C 2.411615 -1.327805 0.938574 -0.003006 -0.001290 -0.018667 - 7 H 2.402356 -3.006337 2.066293 -0.003616 0.015338 0.002026 - 8 H 4.189532 -0.334291 0.725022 -0.002533 0.001214 -0.001317 - 9 H 0.349549 0.871970 -2.903504 0.018943 -0.064651 0.003044 - 10 C 0.340810 2.201099 -1.100955 -0.008967 0.019656 0.029966 - 11 H -1.101501 3.558601 -0.390789 0.002011 0.012000 0.026098 - 12 H 2.182252 3.144131 -1.018222 0.000243 0.004109 -0.000868 + 1 C -2.287307 -1.502997 0.336455 -0.000955 0.000200 -0.006163 + 2 C 0.266587 -0.227546 0.259335 -0.004471 0.011321 -0.031353 + 3 H -2.889170 -2.137880 -1.540945 -0.001863 -0.001021 0.002800 + 4 H -3.740178 -0.216796 1.032113 0.002614 -0.002603 -0.002173 + 5 H -2.209322 -3.142142 1.565520 0.001600 0.005729 -0.003395 + 6 C 2.411616 -1.327809 0.938578 -0.003003 -0.001294 -0.018664 + 7 H 2.402350 -3.006338 2.066300 -0.003617 0.015340 0.002025 + 8 H 4.189531 -0.334287 0.725038 -0.002534 0.001214 -0.001318 + 9 H 0.349531 0.871969 -2.903525 0.018943 -0.064656 0.003039 + 10 C 0.340808 2.201118 -1.100932 -0.008968 0.019668 0.029976 + 11 H -1.101498 3.558599 -0.390783 0.002014 0.011996 0.026096 + 12 H 2.182253 3.144122 -1.018236 0.000240 0.004106 -0.000869 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.32973453746001 + neb: final energy -156.32973332561551 neb: running bead 9 NWChem DFT Module @@ -38630,6 +62054,16 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -38646,9 +62080,9 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -38677,7 +62111,7 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -38689,313 +62123,574 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 263.8 - Time prior to 1st pass: 263.8 + Time after variat. SCF: 45.3 + Time prior to 1st pass: 45.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 172677 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.862D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 920802 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3631541499 -2.77D+02 3.09D-04 1.84D-04 264.6 - d= 0,ls=0.0,diis 2 -156.3631869482 -3.28D-05 6.92D-05 4.99D-06 264.9 - d= 0,ls=0.0,diis 3 -156.3631870291 -8.09D-08 3.34D-05 5.60D-06 265.2 - d= 0,ls=0.0,diis 4 -156.3631877042 -6.75D-07 9.77D-06 1.71D-07 265.6 - d= 0,ls=0.0,diis 5 -156.3631877200 -1.58D-08 3.52D-06 6.95D-08 265.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3631877291 -9.13D-09 4.69D-07 2.26D-10 266.2 - d= 0,ls=0.0,diis 7 -156.3631877292 -4.36D-11 1.27D-07 1.33D-11 266.5 + d= 0,ls=0.0,diis 1 -156.3631535787 -2.77D+02 3.09D-04 1.84D-04 45.4 + d= 0,ls=0.0,diis 2 -156.3631863934 -3.28D-05 6.94D-05 5.01D-06 45.4 + d= 0,ls=0.0,diis 3 -156.3631864721 -7.86D-08 3.35D-05 5.64D-06 45.4 + d= 0,ls=0.0,diis 4 -156.3631871525 -6.80D-07 9.77D-06 1.71D-07 45.5 - Total DFT energy = -156.363187729169 - One electron energy = -446.454911272504 - Coulomb energy = 194.507313306450 - Exchange-Corr. energy = -24.610429399285 - Nuclear repulsion energy = 120.194839636170 + Total DFT energy = -156.363187152510 + One electron energy = -446.454411316374 + Coulomb energy = 194.506789715386 + Exchange-Corr. energy = -24.610411788647 + Nuclear repulsion energy = 120.194846237125 - Numeric. integr. density = 32.000003769133 + Numeric. integr. density = 32.000003767194 - Total iterative time = 2.8s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009626D+01 + Vector 1 Occ=2.000000D+00 E=-1.012584D+01 + MO Center= 1.6D-01, -1.5D-01, 1.2D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985289 2 C s 11 0.110324 2 C s + 15 -0.096679 2 C s 30 0.033805 6 C s + 1 -0.027526 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011296D+01 + MO Center= -7.9D-01, -2.5D-01, -5.9D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.828853 1 C s 40 -0.535148 10 C s + 2 0.096038 1 C s 6 -0.085504 1 C s + 41 -0.063236 10 C s 45 0.059157 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011237D+01 + MO Center= -2.1D-01, 5.6D-01, -3.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.828151 10 C s 1 0.533923 1 C s + 41 0.093339 10 C s 45 -0.074982 10 C s + 2 0.058859 1 C s 6 -0.043112 1 C s + 10 0.034889 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009621D+01 MO Center= 1.3D+00, -7.0D-01, 5.9D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985242 6 C s + 25 0.985244 6 C s 26 0.106673 6 C s + 30 -0.081981 6 C s 15 0.025539 2 C s - Vector 5 Occ=2.000000D+00 E=-8.096380D-01 + Vector 5 Occ=2.000000D+00 E=-8.096496D-01 MO Center= 1.2D-01, -8.7D-02, 2.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333383 2 C s 45 0.253367 10 C s - 6 0.222914 1 C s 30 0.191011 6 C s - 11 0.170989 2 C s 10 -0.163024 2 C s + 15 0.333395 2 C s 45 0.253404 10 C s + 6 0.222901 1 C s 30 0.190971 6 C s + 11 0.170993 2 C s 10 -0.163025 2 C s + 26 0.110140 6 C s 40 -0.105584 10 C s + 41 0.104028 10 C s 25 -0.099627 6 C s - Vector 6 Occ=2.000000D+00 E=-6.926032D-01 - MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00 + Vector 6 Occ=2.000000D+00 E=-6.926129D-01 + MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.512811 1 C s 45 -0.408432 10 C s - 1 -0.167031 1 C s 2 0.157620 1 C s + 6 0.512742 1 C s 45 -0.408552 10 C s + 1 -0.167009 1 C s 2 0.157598 1 C s + 40 0.132864 10 C s 41 -0.124635 10 C s + 13 -0.105647 2 C py 23 0.101749 5 H s + 12 -0.098062 2 C px 19 0.094640 3 H s - Vector 7 Occ=2.000000D+00 E=-6.780474D-01 + Vector 7 Occ=2.000000D+00 E=-6.780484D-01 MO Center= 5.1D-01, -1.6D-01, 1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416570 6 C s 45 -0.342054 10 C s - 6 -0.213487 1 C s 26 0.174853 6 C s - 25 -0.166442 6 C s 12 0.153386 2 C px + 30 0.416571 6 C s 45 -0.341905 10 C s + 6 -0.213656 1 C s 26 0.174859 6 C s + 25 -0.166450 6 C s 12 0.153431 2 C px + 40 0.111557 10 C s 41 -0.107044 10 C s + 13 -0.099874 2 C py 34 0.099659 7 H s - Vector 8 Occ=2.000000D+00 E=-5.177751D-01 + Vector 8 Occ=2.000000D+00 E=-5.177772D-01 MO Center= 4.3D-01, -2.3D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.470114 2 C s 30 -0.272190 6 C s - 45 -0.211403 10 C s 6 -0.184997 1 C s - 27 -0.179084 6 C px + 15 0.470118 2 C s 30 -0.272192 6 C s + 45 -0.211412 10 C s 6 -0.185009 1 C s + 27 -0.179040 6 C px 3 0.149293 1 C px + 43 -0.149288 10 C py 11 0.136059 2 C s + 10 -0.133108 2 C s 36 -0.126719 8 H s - Vector 9 Occ=2.000000D+00 E=-4.519046D-01 + Vector 9 Occ=2.000000D+00 E=-4.519092D-01 MO Center= 2.5D-01, -5.7D-02, 9.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.185151 10 C py 28 0.174029 6 C py + 43 -0.185217 10 C py 28 0.173928 6 C py + 49 -0.149136 11 H s 3 -0.141418 1 C px + 27 0.132657 6 C px 36 0.128842 8 H s + 34 -0.125414 7 H s 45 -0.122524 10 C s + 14 -0.121015 2 C pz 47 -0.120769 10 C py - Vector 10 Occ=2.000000D+00 E=-4.456677D-01 + Vector 10 Occ=2.000000D+00 E=-4.456726D-01 MO Center= 2.9D-01, -1.7D-01, 1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.200930 2 C px 42 0.191039 10 C px - 27 -0.168625 6 C px 4 -0.167644 1 C py + 12 0.200934 2 C px 42 0.191080 10 C px + 27 -0.168626 6 C px 4 -0.167629 1 C py + 51 0.148052 12 H s 30 -0.146519 6 C s + 16 0.140682 2 C px 46 0.138707 10 C px + 23 0.135501 5 H s 28 0.133729 6 C py - Vector 11 Occ=2.000000D+00 E=-4.395393D-01 + Vector 11 Occ=2.000000D+00 E=-4.395466D-01 MO Center= -2.2D-01, 1.4D-01, -2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.237504 10 C pz 38 -0.166687 9 H s - 48 0.166036 10 C pz 4 0.161812 1 C py + 44 0.237511 10 C pz 38 -0.166682 9 H s + 48 0.166037 10 C pz 4 0.161783 1 C py + 13 0.146822 2 C py 39 -0.147217 9 H s + 21 0.141601 4 H s 28 0.126827 6 C py + 22 0.124583 4 H s 8 0.118206 1 C py - Vector 12 Occ=2.000000D+00 E=-3.915920D-01 + Vector 12 Occ=2.000000D+00 E=-3.915989D-01 MO Center= -9.0D-01, -1.4D-01, -2.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.294416 1 C pz 9 0.234283 1 C pz - 19 -0.202364 3 H s 20 -0.186033 3 H s - 44 -0.164924 10 C pz + 5 0.294423 1 C pz 9 0.234289 1 C pz + 19 -0.202371 3 H s 20 -0.186040 3 H s + 44 -0.164912 10 C pz 21 0.149940 4 H s + 43 -0.142166 10 C py 49 -0.137056 11 H s + 22 0.133916 4 H s 48 -0.134419 10 C pz - Vector 13 Occ=2.000000D+00 E=-3.698239D-01 + Vector 13 Occ=2.000000D+00 E=-3.698255D-01 MO Center= -3.5D-01, -5.5D-01, 2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.220903 1 C py 23 -0.201822 5 H s - 24 -0.189351 5 H s 27 -0.190236 6 C px - 8 0.180400 1 C py 3 -0.162170 1 C px + 4 0.220944 1 C py 23 -0.201847 5 H s + 24 -0.189376 5 H s 27 -0.190193 6 C px + 8 0.180434 1 C py 3 -0.162090 1 C px + 42 0.143694 10 C px 21 0.140409 4 H s + 5 -0.137684 1 C pz 22 0.137953 4 H s - Vector 14 Occ=2.000000D+00 E=-3.544454D-01 + Vector 14 Occ=2.000000D+00 E=-3.544553D-01 MO Center= 1.5D-01, 5.2D-01, -2.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.268276 10 C px 12 0.244641 2 C px - 46 -0.224184 10 C px 3 -0.201691 1 C px - 52 -0.195747 12 H s 51 -0.189506 12 H s - 27 -0.164322 6 C px 7 -0.156324 1 C px - 16 0.150956 2 C px + 42 -0.268241 10 C px 12 0.244673 2 C px + 46 -0.224157 10 C px 3 -0.201718 1 C px + 52 -0.195705 12 H s 51 -0.189474 12 H s + 27 -0.164368 6 C px 7 -0.156344 1 C px + 16 0.150982 2 C px 50 0.132939 11 H s - Vector 15 Occ=2.000000D+00 E=-3.325977D-01 + Vector 15 Occ=2.000000D+00 E=-3.326065D-01 MO Center= 3.6D-01, -1.5D-01, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.265256 2 C py 43 -0.210340 10 C py - 44 0.195189 10 C pz 17 0.187326 2 C py - 35 0.176755 7 H s 28 -0.160808 6 C py - 34 0.159138 7 H s 47 -0.157488 10 C py - 48 0.152779 10 C pz + 13 0.265229 2 C py 43 -0.210322 10 C py + 44 0.195172 10 C pz 17 0.187302 2 C py + 35 0.176769 7 H s 28 -0.160840 6 C py + 34 0.159162 7 H s 47 -0.157472 10 C py + 48 0.152765 10 C pz 3 -0.148710 1 C px - Vector 16 Occ=2.000000D+00 E=-2.390259D-01 + Vector 16 Occ=2.000000D+00 E=-2.390252D-01 MO Center= 6.1D-01, -3.8D-01, 2.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.320210 6 C pz 29 0.293248 6 C pz - 18 0.290524 2 C pz 14 0.281944 2 C pz - 32 0.198680 6 C py 28 0.188131 6 C py + 33 0.320187 6 C pz 29 0.293228 6 C pz + 18 0.290546 2 C pz 14 0.281964 2 C pz + 32 0.198670 6 C py 28 0.188121 6 C py + 39 0.139796 9 H s 20 0.126885 3 H s + 17 0.121468 2 C py 13 0.117164 2 C py - Vector 17 Occ=0.000000D+00 E= 3.971908D-02 + Vector 17 Occ=0.000000D+00 E= 3.971756D-02 MO Center= 5.1D-01, -3.8D-01, 2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.561991 2 C pz 33 -0.539135 6 C pz - 20 0.340263 3 H s 32 -0.339423 6 C py - 14 0.333324 2 C pz 17 0.282044 2 C py - 29 -0.283011 6 C pz 39 0.266392 9 H s - 22 -0.220136 4 H s 50 -0.218823 11 H s + 18 0.561972 2 C pz 33 -0.539160 6 C pz + 20 0.340258 3 H s 32 -0.339431 6 C py + 14 0.333318 2 C pz 17 0.282030 2 C py + 29 -0.283020 6 C pz 39 0.266387 9 H s + 22 -0.220130 4 H s 50 -0.218824 11 H s - Vector 18 Occ=0.000000D+00 E= 1.162681D-01 + Vector 18 Occ=0.000000D+00 E= 1.162641D-01 MO Center= -2.8D-01, 1.8D-01, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.275912 10 C s 6 1.177890 1 C s - 39 -0.780524 9 H s 50 -0.669625 11 H s - 22 -0.650196 4 H s 20 -0.646047 3 H s - 30 0.592094 6 C s 52 -0.575800 12 H s - 24 -0.558038 5 H s 37 -0.477244 8 H s + 45 1.276001 10 C s 6 1.177837 1 C s + 39 -0.780652 9 H s 50 -0.669702 11 H s + 22 -0.650215 4 H s 20 -0.646073 3 H s + 30 0.591947 6 C s 52 -0.575741 12 H s + 24 -0.557936 5 H s 37 -0.477101 8 H s - Vector 19 Occ=0.000000D+00 E= 1.509418D-01 + Vector 19 Occ=0.000000D+00 E= 1.509376D-01 MO Center= 1.3D-01, 1.6D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.897705 12 H s 24 0.882913 5 H s - 46 -0.789851 10 C px 39 -0.710715 9 H s - 50 -0.601943 11 H s 37 0.557879 8 H s - 8 0.458690 1 C py 30 -0.444467 6 C s - 31 -0.435489 6 C px 35 0.414136 7 H s + 52 0.897880 12 H s 24 0.883008 5 H s + 46 -0.789875 10 C px 39 -0.710660 9 H s + 50 -0.601809 11 H s 37 0.557847 8 H s + 8 0.458681 1 C py 30 -0.444412 6 C s + 31 -0.435495 6 C px 35 0.414120 7 H s - Vector 20 Occ=0.000000D+00 E= 1.692724D-01 + Vector 20 Occ=0.000000D+00 E= 1.692734D-01 MO Center= 5.0D-01, -5.4D-01, 4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.012215 7 H s 37 -0.918784 8 H s - 24 0.735713 5 H s 32 0.666079 6 C py - 8 0.661078 1 C py 52 -0.497898 12 H s - 22 -0.464551 4 H s 31 0.396400 6 C px - 50 0.391857 11 H s 46 0.385923 10 C px + 35 1.012137 7 H s 37 -0.918654 8 H s + 24 0.735704 5 H s 32 0.665990 6 C py + 8 0.661128 1 C py 52 -0.497858 12 H s + 22 -0.464723 4 H s 31 0.396331 6 C px + 50 0.392006 11 H s 46 0.385959 10 C px - Vector 21 Occ=0.000000D+00 E= 1.818775D-01 + Vector 21 Occ=0.000000D+00 E= 1.818715D-01 MO Center= -8.0D-01, 8.5D-02, -2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.783850 1 C s 45 -1.402721 10 C s - 22 -1.088841 4 H s 20 -0.830255 3 H s - 39 0.800106 9 H s 52 0.751735 12 H s - 24 -0.565976 5 H s 50 0.465147 11 H s - 7 -0.426022 1 C px 48 0.298144 10 C pz + 6 1.783734 1 C s 45 -1.402627 10 C s + 22 -1.088804 4 H s 20 -0.830252 3 H s + 39 0.800201 9 H s 52 0.751851 12 H s + 24 -0.565951 5 H s 50 0.464870 11 H s + 7 -0.426081 1 C px 48 0.298289 10 C pz - Vector 22 Occ=0.000000D+00 E= 1.898370D-01 + Vector 22 Occ=0.000000D+00 E= 1.898307D-01 MO Center= -3.5D-01, 2.3D-01, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.062787 11 H s 39 -0.889619 9 H s - 20 -0.776569 3 H s 48 -0.739839 10 C pz - 30 -0.734904 6 C s 47 -0.660998 10 C py - 22 0.612287 4 H s 8 -0.532386 1 C py - 6 0.515576 1 C s 37 0.499910 8 H s + 50 1.063334 11 H s 39 -0.889697 9 H s + 20 -0.776701 3 H s 48 -0.740082 10 C pz + 30 -0.733803 6 C s 47 -0.661257 10 C py + 22 0.612381 4 H s 8 -0.532430 1 C py + 6 0.515385 1 C s 37 0.499328 8 H s - Vector 23 Occ=0.000000D+00 E= 1.991237D-01 + Vector 23 Occ=0.000000D+00 E= 1.991274D-01 MO Center= 8.8D-01, -1.8D-01, 4.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.708523 6 C s 45 -1.030555 10 C s - 35 -1.014640 7 H s 37 -1.007996 8 H s - 52 0.774186 12 H s 6 -0.587389 1 C s - 50 0.576721 11 H s 24 0.466401 5 H s - 22 0.459955 4 H s 48 -0.400539 10 C pz + 30 1.709071 6 C s 45 -1.030655 10 C s + 35 -1.014975 7 H s 37 -1.008413 8 H s + 52 0.774189 12 H s 6 -0.587823 1 C s + 50 0.576116 11 H s 24 0.466553 5 H s + 22 0.459484 4 H s 48 -0.400156 10 C pz - Vector 24 Occ=0.000000D+00 E= 2.089352D-01 + Vector 24 Occ=0.000000D+00 E= 2.089271D-01 MO Center= -1.0D+00, -6.1D-02, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.269383 3 H s 9 1.031914 1 C pz - 22 -0.896945 4 H s 39 -0.856607 9 H s - 50 0.825745 11 H s 48 -0.683425 10 C pz - 47 -0.389492 10 C py 15 0.387153 2 C s - 45 -0.332921 10 C s 24 -0.325417 5 H s + 20 1.269436 3 H s 9 1.032027 1 C pz + 22 -0.897129 4 H s 39 -0.856373 9 H s + 50 0.825587 11 H s 48 -0.683256 10 C pz + 47 -0.389352 10 C py 15 0.387194 2 C s + 45 -0.332951 10 C s 24 -0.325506 5 H s - Vector 25 Occ=0.000000D+00 E= 2.356912D-01 + Vector 25 Occ=0.000000D+00 E= 2.356908D-01 MO Center= 1.7D-01, -2.8D-01, 3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.109114 5 H s 52 -0.965540 12 H s - 35 -0.857725 7 H s 46 0.808908 10 C px - 37 0.678950 8 H s 8 0.666485 1 C py - 22 -0.621022 4 H s 50 0.620973 11 H s - 45 0.616533 10 C s 7 -0.534008 1 C px + 24 1.109107 5 H s 52 -0.965456 12 H s + 35 -0.857789 7 H s 46 0.808838 10 C px + 37 0.678956 8 H s 8 0.666472 1 C py + 22 -0.621004 4 H s 50 0.620929 11 H s + 45 0.616660 10 C s 7 -0.534042 1 C px - Vector 26 Occ=0.000000D+00 E= 2.576082D-01 + Vector 26 Occ=0.000000D+00 E= 2.575968D-01 MO Center= -2.7D-01, -4.1D-02, -9.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.898493 2 C s 45 -1.111771 10 C s - 6 -1.073240 1 C s 47 1.009784 10 C py - 7 -0.978775 1 C px 30 -0.751732 6 C s - 16 -0.615179 2 C px 8 -0.598916 1 C py - 39 0.357738 9 H s 48 -0.352777 10 C pz + 15 2.898372 2 C s 45 -1.111702 10 C s + 6 -1.073175 1 C s 47 1.009788 10 C py + 7 -0.978752 1 C px 30 -0.751827 6 C s + 16 -0.615185 2 C px 8 -0.598909 1 C py + 39 0.357744 9 H s 48 -0.352760 10 C pz - Vector 27 Occ=0.000000D+00 E= 3.456127D-01 + Vector 27 Occ=0.000000D+00 E= 3.456068D-01 MO Center= 2.9D-01, -1.0D-01, 7.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.814718 2 C py 16 1.391903 2 C px - 45 -1.328315 10 C s 7 1.271325 1 C px - 32 -1.233329 6 C py 47 1.195050 10 C py - 6 1.152657 1 C s 37 1.142885 8 H s - 35 -1.108927 7 H s 18 -0.754436 2 C pz + 17 1.814656 2 C py 16 1.391866 2 C px + 45 -1.328216 10 C s 7 1.271307 1 C px + 32 -1.233387 6 C py 47 1.194990 10 C py + 6 1.152637 1 C s 37 1.142985 8 H s + 35 -1.109033 7 H s 18 -0.754400 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.369039D-01 + Vector 28 Occ=0.000000D+00 E= 4.369053D-01 MO Center= 1.1D+00, -5.8D-01, 4.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.924071 6 C s 16 -2.573430 2 C px - 31 -2.459059 6 C px 15 -2.335133 2 C s - 17 1.342211 2 C py 18 -1.159467 2 C pz - 32 1.147738 6 C py 33 -1.018174 6 C pz - 8 -0.851044 1 C py 46 0.826114 10 C px + 30 2.924076 6 C s 16 -2.573392 2 C px + 31 -2.459045 6 C px 15 -2.335216 2 C s + 17 1.342183 2 C py 18 -1.159462 2 C pz + 32 1.147736 6 C py 33 -1.018204 6 C pz + 8 -0.851017 1 C py 46 0.826102 10 C px - Vector 29 Occ=0.000000D+00 E= 6.485254D-01 + Vector 29 Occ=0.000000D+00 E= 6.485168D-01 MO Center= -4.5D-01, 1.3D-01, -2.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.594711 1 C py 46 -0.596468 10 C px - 42 0.472358 10 C px 4 -0.464489 1 C py - 47 -0.383091 10 C py 9 -0.371651 1 C pz - 23 0.362434 5 H s 15 -0.356040 2 C s - 51 0.353264 12 H s 27 -0.273674 6 C px + 8 0.594722 1 C py 46 -0.596553 10 C px + 42 0.472380 10 C px 4 -0.464500 1 C py + 47 -0.383131 10 C py 9 -0.371647 1 C pz + 23 0.362420 5 H s 15 -0.356080 2 C s + 51 0.353268 12 H s 27 -0.273626 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.888615D-01 + MO Center= -2.9D-01, -4.8D-01, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.013397 1 C px 3 -0.675588 1 C px + 16 0.584507 2 C px 32 -0.541568 6 C py + 46 -0.431985 10 C px 31 -0.406860 6 C px + 6 0.336912 1 C s 48 -0.328065 10 C pz + 27 0.308816 6 C px 47 0.295287 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.098916D-01 + MO Center= 3.7D-01, -1.8D-01, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.785972 10 C py 29 -0.624892 6 C pz + 9 0.615546 1 C pz 33 0.566992 6 C pz + 43 -0.397145 10 C py 14 -0.385337 2 C pz + 17 0.369787 2 C py 16 -0.344222 2 C px + 5 -0.307347 1 C pz 30 0.279126 6 C s + + Vector 32 Occ=0.000000D+00 E= 7.192629D-01 + MO Center= 8.9D-02, 1.5D-01, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.757306 2 C px 47 -0.708300 10 C py + 8 0.638760 1 C py 48 0.570261 10 C pz + 7 0.561532 1 C px 15 -0.556529 2 C s + 43 0.504327 10 C py 44 -0.459721 10 C pz + 30 -0.455497 6 C s 3 -0.398949 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.687834D-01 + MO Center= -1.6D-01, 1.8D-01, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.944467 10 C pz 47 0.687850 10 C py + 9 -0.655449 1 C pz 44 -0.615146 10 C pz + 8 -0.552530 1 C py 18 -0.435656 2 C pz + 5 0.412174 1 C pz 33 0.336351 6 C pz + 38 0.331571 9 H s 19 -0.324761 3 H s + + Vector 34 Occ=0.000000D+00 E= 8.208318D-01 + MO Center= 4.9D-01, -1.7D-01, 2.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.754646 2 C px 30 -0.751620 6 C s + 17 -0.691766 2 C py 32 0.576280 6 C py + 33 0.539872 6 C pz 48 -0.527980 10 C pz + 28 -0.521893 6 C py 29 -0.479899 6 C pz + 9 -0.449091 1 C pz 45 0.406667 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.403365D-01 + MO Center= 3.6D-01, 2.1D-01, 4.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.952774 2 C px 13 -0.653630 2 C py + 17 0.656402 2 C py 30 -0.635452 6 C s + 47 0.583237 10 C py 9 -0.560591 1 C pz + 33 -0.467188 6 C pz 8 0.460399 1 C py + 6 0.452516 1 C s 51 -0.430034 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.558890D-01 + MO Center= 1.0D+00, -4.6D-01, 5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.658832 8 H s 12 0.607241 2 C px + 7 -0.569455 1 C px 16 -0.559278 2 C px + 31 -0.529641 6 C px 34 0.469566 7 H s + 33 -0.401392 6 C pz 27 0.396338 6 C px + 30 -0.374049 6 C s 17 -0.307366 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.744660D-01 + MO Center= -1.2D-01, -5.3D-01, 2.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.514466 2 C pz 9 -0.885343 1 C pz + 30 -0.694355 6 C s 14 -0.683315 2 C pz + 17 -0.673720 2 C py 45 0.675142 10 C s + 16 0.614763 2 C px 47 -0.611287 10 C py + 7 -0.560866 1 C px 46 -0.561027 10 C px + + Vector 38 Occ=0.000000D+00 E= 9.308539D-01 + MO Center= -1.8D-01, -5.4D-02, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.159579 1 C py 17 -1.145497 2 C py + 48 1.059222 10 C pz 16 1.017379 2 C px + 30 -0.790223 6 C s 47 0.729018 10 C py + 46 -0.724474 10 C px 9 0.703788 1 C pz + 22 -0.685228 4 H s 50 -0.677756 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.811354D-01 + MO Center= -6.5D-01, 4.6D-02, -3.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.976838 2 C px 30 -0.863886 6 C s + 18 0.669660 2 C pz 8 0.610964 1 C py + 9 -0.581720 1 C pz 20 -0.564723 3 H s + 50 -0.562935 11 H s 46 -0.534651 10 C px + 19 0.512654 3 H s 38 0.509345 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.919166D-01 + MO Center= 2.1D-01, 1.4D-01, -1.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.450463 10 C px 17 -1.027402 2 C py + 52 -0.928775 12 H s 16 -0.876871 2 C px + 9 -0.805943 1 C pz 6 -0.769155 1 C s + 8 0.730184 1 C py 37 -0.716916 8 H s + 42 -0.702829 10 C px 45 0.697329 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.041069D+00 + MO Center= -5.6D-01, 5.2D-02, -3.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.781963 3 H s 18 0.682824 2 C pz + 39 0.606871 9 H s 19 -0.580497 3 H s + 50 -0.551114 11 H s 37 -0.521817 8 H s + 31 0.517945 6 C px 21 0.504870 4 H s + 49 0.501591 11 H s 38 -0.494405 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.058644D+00 + MO Center= 6.8D-01, -4.4D-01, 4.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.368124 6 C py 37 -1.253605 8 H s + 35 1.222999 7 H s 31 0.924704 6 C px + 46 -0.782218 10 C px 22 0.741564 4 H s + 28 -0.668224 6 C py 8 -0.591958 1 C py + 52 0.572324 12 H s 33 -0.544352 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.082874D+00 + MO Center= -2.5D-01, 2.9D-02, -6.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.924021 9 H s 20 0.841088 3 H s + 51 -0.662993 12 H s 16 -0.640861 2 C px + 19 -0.622272 3 H s 38 0.601861 9 H s + 52 0.483188 12 H s 46 0.477662 10 C px + 23 0.472191 5 H s 6 -0.459914 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.085932D+00 + MO Center= -7.8D-01, 4.8D-02, 4.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.813939 4 H s 50 -0.665956 11 H s + 21 -0.658210 4 H s 23 0.636002 5 H s + 49 0.615272 11 H s 39 0.601314 9 H s + 32 -0.577754 6 C py 9 -0.569644 1 C pz + 24 -0.488327 5 H s 31 -0.447805 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.118551D+00 + MO Center= -2.7D-01, -4.7D-01, 2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.141746 5 H s 23 -0.793449 5 H s + 30 0.609847 6 C s 35 -0.601742 7 H s + 51 -0.602602 12 H s 6 -0.543948 1 C s + 52 0.483019 12 H s 49 0.445483 11 H s + 9 -0.433715 1 C pz 16 -0.427966 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.141599D+00 + MO Center= 3.9D-01, 5.2D-01, -2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.120221 10 C py 52 -1.054606 12 H s + 17 0.959277 2 C py 16 -0.914230 2 C px + 31 -0.797685 6 C px 18 -0.650025 2 C pz + 37 0.644174 8 H s 50 -0.599517 11 H s + 32 0.563882 6 C py 30 0.537793 6 C s + + Vector 47 Occ=0.000000D+00 E= 1.170347D+00 + MO Center= -1.0D-01, -2.1D-01, 4.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.526419 2 C px 30 -1.545970 6 C s + 31 1.285963 6 C px 17 -1.196192 2 C py + 18 1.007425 2 C pz 45 0.959732 10 C s + 8 0.853086 1 C py 35 -0.625025 7 H s + 12 -0.607245 2 C px 15 0.591263 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431696D+00 + MO Center= 5.1D-01, -3.6D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.371650 6 C s 26 -1.273565 6 C s + 11 -0.931150 2 C s 15 0.892636 2 C s + 16 -0.845328 2 C px 35 -0.628375 7 H s + 37 -0.631089 8 H s 2 -0.556321 1 C s + 41 -0.501209 10 C s 6 0.478438 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.512140D+00 + MO Center= 6.7D-01, -4.6D-01, 3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.151954 2 C py 16 2.264856 2 C px + 32 -2.231027 6 C py 45 -1.668770 10 C s + 31 -1.473073 6 C px 6 1.375646 1 C s + 18 -1.370256 2 C pz 33 1.039524 6 C pz + 7 0.838605 1 C px 35 -0.795680 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.757481D+00 + MO Center= 3.8D-01, -2.6D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.525938 6 C s 6 -2.237410 1 C s + 45 -1.814835 10 C s 16 -1.730205 2 C px + 15 -1.506938 2 C s 26 -1.267223 6 C s + 2 1.026787 1 C s 41 0.978592 10 C s + 31 -0.825633 6 C px 32 0.693117 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.894129D+00 + MO Center= 1.9D-01, 3.4D-02, 4.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.176156 2 C s 45 -2.971969 10 C s + 30 -2.549713 6 C s 6 -2.040746 1 C s + 11 -1.657883 2 C s 41 1.054145 10 C s + 2 0.716427 1 C s 31 0.678873 6 C px + 47 0.610102 10 C py 16 0.591391 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.051482D+00 + MO Center= -5.8D-01, 5.3D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.384174 1 C s 45 -3.815207 10 C s + 17 2.231673 2 C py 16 1.734264 2 C px + 2 -1.565766 1 C s 41 1.429160 10 C s + 47 0.844992 10 C py 7 0.837498 1 C px + 18 -0.833797 2 C pz 32 -0.749365 6 C py center of mass -------------- - x = 0.15916489 y = -0.23348594 z = 0.09343800 + x = 0.15917185 y = -0.23348390 z = 0.09344001 moments of inertia (a.u.) ------------------ - 208.042045871458 -23.511991246108 -21.379526380846 - -23.511991246108 245.038158921147 72.826635800266 - -21.379526380846 72.826635800266 339.789006908938 + 208.042454641531 -23.511579438077 -21.380195880785 + -23.511579438077 245.037776365718 72.826539633542 + -21.380195880785 72.826539633542 339.788839996481 Multipole analysis of the density --------------------------------- @@ -39004,19 +62699,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.165948 -2.089455 -2.089455 4.012962 - 1 0 1 0 0.058437 3.580360 3.580360 -7.102283 - 1 0 0 1 -0.080296 -1.223119 -1.223119 2.365943 + 1 1 0 0 -0.165679 -2.089409 -2.089409 4.013140 + 1 0 1 0 0.058276 3.580253 3.580253 -7.102231 + 1 0 0 1 -0.080190 -1.223092 -1.223092 2.365994 - 2 2 0 0 -19.195775 -70.952305 -70.952305 122.708835 - 2 1 1 0 0.452687 -7.315461 -7.315461 15.083609 - 2 1 0 1 0.024197 -6.493222 -6.493222 13.010642 - 2 0 2 0 -19.501710 -60.212985 -60.212985 100.924259 - 2 0 1 1 -0.428303 22.829547 22.829547 -46.087397 - 2 0 0 2 -20.471225 -30.199091 -30.199091 39.926957 + 2 2 0 0 -19.194935 -70.951742 -70.951742 122.708549 + 2 1 1 0 0.452363 -7.315485 -7.315485 15.083334 + 2 1 0 1 0.024386 -6.493325 -6.493325 13.011037 + 2 0 2 0 -19.501188 -60.212763 -60.212763 100.924339 + 2 0 1 1 -0.428513 22.829392 22.829392 -46.087296 + 2 0 0 2 -20.470949 -30.198997 -30.198997 39.927045 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -39037,48 +62793,74 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.255640 -1.555179 0.342842 -0.000580 -0.000107 -0.003113 - 2 C 0.301497 -0.279783 0.225771 -0.002365 0.004499 -0.014320 - 3 H -2.916213 -2.091476 -1.548119 -0.001109 -0.000694 0.001627 - 4 H -3.673199 -0.280565 1.142566 0.001674 -0.001482 -0.001332 - 5 H -2.168884 -3.255021 1.500208 0.000652 0.003051 -0.001706 - 6 C 2.407975 -1.314344 1.109879 -0.002108 -0.000400 -0.009910 - 7 H 2.370711 -3.033065 2.199838 -0.002207 0.008066 0.000771 - 8 H 4.207521 -0.352138 0.931553 -0.001656 0.000543 -0.000856 - 9 H 0.053088 1.329477 -3.103679 0.009852 -0.028832 0.005122 - 10 C 0.365721 2.152847 -1.199087 -0.004019 0.008742 0.011364 - 11 H -1.011789 3.523031 -0.447463 0.002554 0.005117 0.013518 - 12 H 2.234414 3.036229 -1.185390 -0.000689 0.001495 -0.001165 + 1 C -2.255628 -1.555176 0.342840 -0.000577 -0.000105 -0.003109 + 2 C 0.301514 -0.279786 0.225761 -0.002364 0.004505 -0.014321 + 3 H -2.916218 -2.091475 -1.548130 -0.001110 -0.000695 0.001626 + 4 H -3.673191 -0.280560 1.142568 0.001673 -0.001484 -0.001332 + 5 H -2.168878 -3.255021 1.500202 0.000651 0.003049 -0.001705 + 6 C 2.407982 -1.314343 1.109893 -0.002111 -0.000399 -0.009912 + 7 H 2.370701 -3.033064 2.199834 -0.002206 0.008063 0.000774 + 8 H 4.207509 -0.352137 0.931561 -0.001655 0.000543 -0.000857 + 9 H 0.053075 1.329469 -3.103686 0.009851 -0.028832 0.005114 + 10 C 0.365720 2.152857 -1.199079 -0.004016 0.008746 0.011374 + 11 H -1.011793 3.523030 -0.447447 0.002556 0.005115 0.013514 + 12 H 2.234408 3.036220 -1.185398 -0.000691 0.001494 -0.001166 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.36318772916911 - neb: sum0,sum0_old= 2.3645957845693122E-002 3.0497514549050250E-002 1 T 0.10000000000000002 + neb: final energy -156.36318715250960 + neb: sum0a,sum0b,sum0,sum0_old= 3.0493192330070511E-002 2.3643315647987377E-002 2.3643315647987377E-002 3.0493192330070511E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 207 3.1571801075729988E-002 neb: Path Energy # 6 - ---------------------------- - neb: 1 -156.37324321739513 - neb: 2 -156.36323036837175 - neb: 3 -156.32996624179765 - neb: 4 -156.26437358012487 - neb: 5 -156.19917618622839 - neb: 6 -156.19890098345462 - neb: 7 -156.26388498249435 - neb: 8 -156.32973453746001 - neb: 9 -156.36318772916911 - neb: 10 -156.37324274682101 + neb: ---------------------------- + neb: 1 -156.37324303279348 + neb: 2 -156.36322958192426 + neb: 3 -156.32996458378989 + neb: 4 -156.26437172564169 + neb: 5 -156.19917814232093 + neb: 6 -156.19890272040828 + neb: 7 -156.26388382405571 + neb: 8 -156.32973332561551 + neb: 9 -156.36318715250960 + neb: 10 -156.37324256572685 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - 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energy= -156.32996624179765 -C -1.271944 -0.686047 0.144509 -C 0.021003 0.093136 0.072795 -H -1.479002 -1.219652 -0.790183 -H -2.098760 -0.009980 0.335281 -H -1.237683 -1.433951 0.937849 -C 1.243958 -0.724648 -0.011293 -H 1.309372 -1.472982 0.810341 -H 2.168067 -0.136363 0.002022 -H 0.914573 -0.838390 -1.142952 -C 0.092773 1.399596 -0.138138 -H -0.764888 2.024578 0.000414 -H 1.057659 1.882853 -0.237091 +energy= -156.329965 +C -1.271942 -0.686047 0.144501 +C 0.021000 0.093137 0.072776 +H -1.479004 -1.219660 -0.790187 +H -2.098756 -0.009980 0.335279 +H -1.237676 -1.433947 0.937851 +C 1.243957 -0.724650 -0.011294 +H 1.309369 -1.472968 0.810360 +H 2.168063 -0.136364 0.002017 +H 0.914567 -0.838392 -1.142948 +C 0.092776 1.399602 -0.138126 +H -0.764887 2.024571 0.000410 +H 1.057661 1.882849 -0.237085 12 - energy= -156.26437358012487 -C -1.259419 -0.711791 0.151847 -C 0.037851 0.063453 0.070569 -H -1.493662 -1.199978 -0.797332 -H -2.070867 -0.034431 0.388823 -H -1.218038 -1.491019 0.911956 -C 1.258195 -0.726399 0.079283 -H 1.297499 -1.503968 0.874668 -H 2.181740 -0.144225 0.097710 -H 0.761507 -0.570896 -1.211228 -C 0.108163 1.365020 -0.220599 -H -0.730226 2.000497 -0.048294 -H 1.082385 1.831888 -0.313850 +energy= -156.264372 +C -1.259418 -0.711791 0.151838 +C 0.037847 0.063456 0.070540 +H -1.493663 -1.199985 -0.797335 +H -2.070861 -0.034431 0.388819 +H -1.218030 -1.491015 0.911959 +C 1.258192 -0.726410 0.079270 +H 1.297496 -1.503952 0.874695 +H 2.181736 -0.144223 0.097704 +H 0.761496 -0.570888 -1.211212 +C 0.108169 1.365025 -0.220583 +H -0.730222 2.000485 -0.048300 +H 1.082385 1.831881 -0.313844 12 - energy= -156.19917618622839 -C -1.249156 -0.734237 0.154030 -C 0.072359 0.008887 0.031279 -H -1.507324 -1.186162 -0.801359 -H -2.046820 -0.051914 0.427643 -H -1.203448 -1.532100 0.892387 -C 1.283477 -0.735169 0.201221 -H 1.292152 -1.531501 0.941329 -H 2.195792 -0.152319 0.168759 -H 0.595059 -0.317614 -1.276425 -C 0.122460 1.337348 -0.304689 -H -0.701265 1.978056 -0.081875 -H 1.101842 1.794876 -0.368746 +energy= -156.199178 +C -1.249154 -0.734237 0.154018 +C 0.072359 0.008888 0.031230 +H -1.507325 -1.186169 -0.801359 +H -2.046814 -0.051913 0.427639 +H -1.203441 -1.532096 0.892392 +C 1.283476 -0.735186 0.201195 +H 1.292149 -1.531488 0.941365 +H 2.195792 -0.152315 0.168758 +H 0.595036 -0.317595 -1.276395 +C 0.122470 1.337350 -0.304668 +H -0.701260 1.978043 -0.081882 +H 1.101840 1.794869 -0.368740 12 - energy= -156.19890098345462 -C -1.238604 -0.752980 0.159746 -C 0.112002 -0.061563 0.051953 -H -1.514804 -1.172917 -0.805141 -H -2.028053 -0.065383 0.456043 -H -1.196158 -1.564776 0.878024 -C 1.283126 -0.724270 0.318010 -H 1.289331 -1.554991 0.987602 -H 2.202761 -0.161016 0.220276 -H 0.456128 -0.070649 -1.350954 -C 0.142129 1.292424 -0.411115 -H -0.670055 1.950570 -0.112905 -H 1.117324 1.763705 -0.407987 +energy= -156.198903 +C -1.238598 -0.752982 0.159737 +C 0.112011 -0.061584 0.051923 +H -1.514808 -1.172917 -0.805144 +H -2.028048 -0.065377 0.456045 +H -1.196153 -1.564772 0.878021 +C 1.283126 -0.724256 0.318023 +H 1.289325 -1.554982 0.987593 +H 2.202752 -0.161013 0.220276 +H 0.456124 -0.070657 -1.350924 +C 0.142123 1.292414 -0.411141 +H -0.670055 1.950576 -0.112872 +H 1.117328 1.763703 -0.407984 12 - energy= -156.26388498249435 -C -1.225811 -0.771467 0.170139 -C 0.127171 -0.095408 0.118213 -H -1.519359 -1.154420 -0.810349 -H -2.007917 -0.086008 0.494286 -H -1.186128 -1.607644 0.857662 -C 1.276959 -0.711182 0.406486 -H 1.283069 -1.573513 1.032974 -H 2.208379 -0.168607 0.288776 -H 0.330182 0.196994 -1.443716 -C 0.164807 1.216064 -0.507591 -H -0.629310 1.914539 -0.160684 -H 1.133084 1.718804 -0.462645 +energy= -156.263884 +C -1.225806 -0.771469 0.170133 +C 0.127180 -0.095421 0.118202 +H -1.519364 -1.154420 -0.810354 +H -2.007912 -0.086004 0.494288 +H -1.186124 -1.607642 0.857658 +C 1.276962 -0.711176 0.406499 +H 1.283064 -1.573508 1.032967 +H 2.208372 -0.168605 0.288779 +H 0.330174 0.196990 -1.443713 +C 0.164803 1.216064 -0.507596 +H -0.629309 1.914541 -0.160663 +H 1.133086 1.718799 -0.462649 12 - energy= -156.32973453746001 -C -1.210396 -0.795353 0.178043 -C 0.141070 -0.120413 0.137239 -H -1.528878 -1.131316 -0.815429 -H -1.979221 -0.114721 0.546170 -H -1.169126 -1.662747 0.828442 -C 1.276171 -0.702644 0.496672 -H 1.271271 -1.590885 1.093435 -H 2.217004 -0.176899 0.383665 -H 0.184973 0.461427 -1.536467 -C 0.180349 1.164771 -0.582600 -H -0.582889 1.883130 -0.206797 -H 1.154798 1.663802 -0.538820 +energy= -156.329733 +C -1.210390 -0.795352 0.178044 +C 0.141072 -0.120412 0.137234 +H -1.528882 -1.131317 -0.815433 +H -1.979216 -0.114723 0.546171 +H -1.169123 -1.662749 0.828437 +C 1.276171 -0.702646 0.496674 +H 1.271268 -1.590885 1.093438 +H 2.217004 -0.176897 0.383673 +H 0.184964 0.461426 -1.536478 +C 0.180348 1.164781 -0.582588 +H -0.582887 1.883129 -0.206793 +H 1.154798 1.663797 -0.538827 12 - energy= -156.36318772916911 -C -1.193633 -0.822965 0.181424 -C 0.159545 -0.148055 0.119473 -H -1.543193 -1.106761 -0.819229 -H -1.943772 -0.148469 0.604619 -H -1.147723 -1.722482 0.793876 -C 1.274245 -0.695521 0.587322 -H 1.254526 -1.605028 1.164104 -H 2.226523 -0.186343 0.492956 -H 0.028093 0.703529 -1.642395 -C 0.193531 1.139237 -0.634529 -H -0.535415 1.864307 -0.236787 -H 1.182401 1.606703 -0.627281 +energy= -156.363187 +C -1.193627 -0.822963 0.181423 +C 0.159554 -0.148056 0.119468 +H -1.543195 -1.106761 -0.819235 +H -1.943768 -0.148466 0.604621 +H -1.147720 -1.722482 0.793872 +C 1.274249 -0.695520 0.587330 +H 1.254521 -1.605028 1.164101 +H 2.226517 -0.186343 0.492960 +H 0.028086 0.703524 -1.642399 +C 0.193531 1.139242 -0.634525 +H -0.535417 1.864306 -0.236779 +H 1.182397 1.606698 -0.627285 12 - energy= -156.37324274682101 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -39218,14 +63000,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 207 3.1572863869680008E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -39233,17 +63015,20 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 6 -156.298832 -156.199176 -156.373243 -156.198901 0.31573 0.00427 0.00365 0.28808 3972.4 +@neb 6 -156.298831 -156.199178 -156.373243 -156.198903 0.03157 0.00810 0.00692 0.02881 46.1 - neb: iteration # 7 7 + it,converged= 6 F + neb: iteration # 7 neb: using fixed point - neb: ||,= 0.13232640536957596 0.19631803501042239 - neb: running internal beads + neb: ||,= 0.13234119309457087 0.19632929573949126 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -39253,6 +63038,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -39269,9 +63064,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -39300,7 +63095,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -39312,313 +63107,574 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 267.3 - Time prior to 1st pass: 267.3 + Time after variat. SCF: 46.7 + Time prior to 1st pass: 46.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 172534 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.926D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 920072 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3639954272 -2.77D+02 2.94D-04 1.59D-04 267.9 - d= 0,ls=0.0,diis 2 -156.3640242992 -2.89D-05 6.49D-05 4.11D-06 268.3 - d= 0,ls=0.0,diis 3 -156.3640244067 -1.08D-07 2.96D-05 4.44D-06 268.6 - d= 0,ls=0.0,diis 4 -156.3640249465 -5.40D-07 8.11D-06 9.80D-08 268.9 - d= 0,ls=0.0,diis 5 -156.3640249533 -6.78D-09 3.26D-06 5.87D-08 269.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3640249610 -7.77D-09 4.28D-07 1.83D-10 269.5 - d= 0,ls=0.0,diis 7 -156.3640249611 -3.58D-11 1.00D-07 7.80D-12 269.8 + d= 0,ls=0.0,diis 1 -156.3639946974 -2.77D+02 2.95D-04 1.60D-04 46.7 + d= 0,ls=0.0,diis 2 -156.3640236131 -2.89D-05 6.62D-05 4.36D-06 46.8 + d= 0,ls=0.0,diis 3 -156.3640235594 5.37D-08 3.50D-05 5.89D-06 46.8 + d= 0,ls=0.0,diis 4 -156.3640242677 -7.08D-07 1.02D-05 2.46D-07 46.8 + d= 0,ls=0.0,diis 5 -156.3640242969 -2.92D-08 2.86D-06 4.74D-08 46.9 - Total DFT energy = -156.364024961082 - One electron energy = -446.399117310362 - Coulomb energy = 194.479558763672 - Exchange-Corr. energy = -24.610342273979 - Nuclear repulsion energy = 120.165875859587 + Total DFT energy = -156.364024296888 + One electron energy = -446.399374447312 + Coulomb energy = 194.479844735206 + Exchange-Corr. energy = -24.610358739308 + Nuclear repulsion energy = 120.165864154525 - Numeric. integr. density = 32.000002842501 + Numeric. integr. density = 32.000002837676 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009654D+01 + Vector 1 Occ=2.000000D+00 E=-1.012583D+01 + MO Center= 1.1D-02, 1.1D-01, 4.6D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985297 2 C s 11 0.110318 2 C s + 15 -0.096668 2 C s 45 0.033828 10 C s + 1 -0.028089 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011309D+01 + MO Center= -1.1D+00, -6.6D-01, 1.2D-01, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.958059 1 C s 25 -0.234113 6 C s + 2 0.110007 1 C s 6 -0.094782 1 C s + 30 0.031279 6 C s 26 -0.029147 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011192D+01 + MO Center= 1.1D+00, -7.2D-01, -6.1D-02, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.957831 6 C s 1 0.232730 1 C s + 26 0.108921 6 C s 30 -0.090220 6 C s + 10 0.028890 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009653D+01 MO Center= 7.5D-02, 1.4D+00, -5.4D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985234 10 C s + 40 0.985234 10 C s 41 0.106674 10 C s + 45 -0.082003 10 C s 15 0.025623 2 C s - Vector 5 Occ=2.000000D+00 E=-8.093293D-01 + Vector 5 Occ=2.000000D+00 E=-8.093288D-01 MO Center= 6.2D-02, 2.0D-02, -4.2D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333203 2 C s 30 0.252500 6 C s - 6 0.223511 1 C s 45 0.191797 10 C s + 15 0.333199 2 C s 30 0.252499 6 C s + 6 0.223511 1 C s 45 0.191801 10 C s 11 0.170964 2 C s 10 -0.162945 2 C s + 41 0.110541 10 C s 25 -0.105254 6 C s + 26 0.103732 6 C s 40 -0.100004 10 C s - Vector 6 Occ=2.000000D+00 E=-6.923755D-01 + Vector 6 Occ=2.000000D+00 E=-6.923747D-01 MO Center= -3.1D-01, -5.9D-01, 4.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.512797 1 C s 30 -0.407810 6 C s - 1 -0.167068 1 C s 2 0.157679 1 C s + 6 0.512794 1 C s 30 -0.407815 6 C s + 1 -0.167067 1 C s 2 0.157678 1 C s + 12 -0.147926 2 C px 25 0.132690 6 C s + 26 -0.124465 6 C s 21 0.101794 4 H s + 19 0.094543 3 H s 23 0.094400 5 H s - Vector 7 Occ=2.000000D+00 E=-6.782212D-01 + Vector 7 Occ=2.000000D+00 E=-6.782227D-01 MO Center= 2.0D-01, 4.1D-01, -2.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.416180 10 C s 30 -0.344352 6 C s - 6 -0.212696 1 C s 13 0.200932 2 C py - 41 0.174476 10 C s 40 -0.166079 10 C s + 45 0.416179 10 C s 30 -0.344344 6 C s + 6 -0.212703 1 C s 13 0.200932 2 C py + 41 0.174477 10 C s 40 -0.166079 10 C s + 25 0.112370 6 C s 26 -0.107779 6 C s + 49 0.099455 11 H s 51 0.093341 12 H s - Vector 8 Occ=2.000000D+00 E=-5.176717D-01 + Vector 8 Occ=2.000000D+00 E=-5.176710D-01 MO Center= 6.9D-02, 4.0D-01, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.470512 2 C s 45 -0.273240 10 C s + 15 0.470513 2 C s 45 -0.273233 10 C s 30 -0.209474 6 C s 43 -0.208041 10 C py - 6 -0.185425 1 C s 3 0.151839 1 C px - 27 -0.151300 6 C px + 6 -0.185429 1 C s 3 0.151840 1 C px + 27 -0.151299 6 C px 11 0.136301 2 C s + 10 -0.133313 2 C s 51 -0.126815 12 H s - Vector 9 Occ=2.000000D+00 E=-4.517248D-01 + Vector 9 Occ=2.000000D+00 E=-4.517260D-01 MO Center= 1.1D-01, 2.1D-01, 4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.246675 10 C px 12 0.183790 2 C px - 4 -0.162082 1 C py 46 0.155906 10 C px + 42 0.246689 10 C px 12 0.183790 2 C px + 4 -0.162082 1 C py 46 0.155913 10 C px + 28 0.146127 6 C py 34 -0.143377 7 H s + 16 0.139321 2 C px 49 -0.132203 11 H s + 51 0.131366 12 H s 29 -0.123497 6 C pz - Vector 10 Occ=2.000000D+00 E=-4.454347D-01 - MO Center= 7.6D-02, 2.1D-01, -5.7D-03, r^2= 3.4D+00 + Vector 10 Occ=2.000000D+00 E=-4.454349D-01 + MO Center= 7.6D-02, 2.1D-01, -5.8D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.229667 2 C py 43 -0.229999 10 C py - 27 0.195574 6 C px 3 -0.181974 1 C px - 17 0.159886 2 C py + 13 0.229658 2 C py 43 -0.229996 10 C py + 27 0.195568 6 C px 3 -0.181964 1 C px + 17 0.159881 2 C py 36 0.148337 8 H s + 45 -0.145653 10 C s 21 0.136383 4 H s + 31 0.135557 6 C px 47 -0.128618 10 C py - Vector 11 Occ=2.000000D+00 E=-4.395495D-01 + Vector 11 Occ=2.000000D+00 E=-4.395501D-01 MO Center= 1.4D-01, -5.1D-01, -3.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.253972 6 C pz 5 0.187590 1 C pz - 33 0.184311 6 C pz 38 -0.168434 9 H s + 29 0.253975 6 C pz 5 0.187578 1 C pz + 33 0.184314 6 C pz 38 -0.168425 9 H s + 39 -0.148161 9 H s 23 0.139509 5 H s + 9 0.135837 1 C pz 14 0.135758 2 C pz + 42 0.128428 10 C px 24 0.123325 5 H s - Vector 12 Occ=2.000000D+00 E=-3.912000D-01 + Vector 12 Occ=2.000000D+00 E=-3.911996D-01 MO Center= -4.7D-01, -9.1D-01, -2.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.314495 1 C pz 9 0.249941 1 C pz - 29 -0.224376 6 C pz 19 -0.202318 3 H s - 20 -0.186337 3 H s 33 -0.184848 6 C pz + 5 0.314500 1 C pz 9 0.249946 1 C pz + 29 -0.224368 6 C pz 19 -0.202319 3 H s + 20 -0.186340 3 H s 33 -0.184843 6 C pz + 23 0.149448 5 H s 34 -0.137090 7 H s + 24 0.133577 5 H s 38 0.132100 9 H s - Vector 13 Occ=2.000000D+00 E=-3.699859D-01 + Vector 13 Occ=2.000000D+00 E=-3.699867D-01 MO Center= -6.4D-01, -5.2D-02, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.283679 1 C py 8 0.225471 1 C py - 21 0.199998 4 H s 22 0.187334 4 H s - 42 0.183711 10 C px + 4 0.283683 1 C py 8 0.225474 1 C py + 21 0.199994 4 H s 22 0.187329 4 H s + 42 0.183716 10 C px 23 -0.142750 5 H s + 27 -0.143196 6 C px 24 -0.140553 5 H s + 51 0.139583 12 H s 52 0.139895 12 H s - Vector 14 Occ=2.000000D+00 E=-3.549641D-01 + Vector 14 Occ=2.000000D+00 E=-3.549647D-01 MO Center= 6.5D-01, -3.4D-01, -5.3D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.260163 6 C py 13 -0.230196 2 C py - 32 0.213105 6 C py 43 0.201601 10 C py - 37 0.196203 8 H s 36 0.190691 8 H s - 3 0.166830 1 C px + 28 0.260167 6 C py 13 -0.230201 2 C py + 32 0.213108 6 C py 43 0.201606 10 C py + 37 0.196199 8 H s 36 0.190689 8 H s + 3 0.166826 1 C px 17 -0.142521 2 C py + 35 -0.135018 7 H s 27 0.124300 6 C px - Vector 15 Occ=2.000000D+00 E=-3.325248D-01 + Vector 15 Occ=2.000000D+00 E=-3.325238D-01 MO Center= 1.1D-01, 2.6D-01, -1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.283051 2 C px 3 -0.205477 1 C px - 27 -0.202159 6 C px 16 0.200212 2 C px - 28 0.192553 6 C py 42 -0.186560 10 C px - 50 0.175839 11 H s 7 -0.168490 1 C px - 46 -0.158395 10 C px 49 0.158113 11 H s + 12 0.283058 2 C px 3 -0.205486 1 C px + 27 -0.202170 6 C px 16 0.200216 2 C px + 28 0.192548 6 C py 42 -0.186548 10 C px + 50 0.175828 11 H s 7 -0.168499 1 C px + 46 -0.158386 10 C px 49 0.158105 11 H s - Vector 16 Occ=2.000000D+00 E=-2.394327D-01 + Vector 16 Occ=2.000000D+00 E=-2.394329D-01 MO Center= 4.1D-02, 6.3D-01, -4.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.376440 10 C pz 44 0.348340 10 C pz - 18 0.315277 2 C pz 14 0.307807 2 C pz + 18 0.315278 2 C pz 14 0.307808 2 C pz + 39 0.137967 9 H s 20 0.127197 3 H s + 24 -0.116416 5 H s 35 -0.102533 7 H s + 29 -0.093584 6 C pz 38 0.092201 9 H s - Vector 17 Occ=0.000000D+00 E= 3.944757D-02 + Vector 17 Occ=0.000000D+00 E= 3.944851D-02 MO Center= -9.5D-03, 5.5D-01, -3.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.640175 10 C pz 18 0.636620 2 C pz - 14 0.378741 2 C pz 20 0.344612 3 H s - 44 -0.335870 10 C pz 39 0.268849 9 H s - 24 -0.216359 5 H s 35 -0.214561 7 H s + 48 -0.640177 10 C pz 18 0.636619 2 C pz + 14 0.378740 2 C pz 20 0.344612 3 H s + 44 -0.335871 10 C pz 39 0.268838 9 H s + 24 -0.216376 5 H s 35 -0.214573 7 H s + 9 0.130850 1 C pz 46 -0.082427 10 C px - Vector 18 Occ=0.000000D+00 E= 1.166334D-01 + Vector 18 Occ=0.000000D+00 E= 1.166329D-01 MO Center= 1.1D-01, -5.3D-01, -6.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.266007 6 C s 6 1.191922 1 C s - 39 -0.756210 9 H s 35 -0.666455 7 H s - 24 -0.655813 5 H s 20 -0.644530 3 H s - 45 0.601610 10 C s 37 -0.587294 8 H s - 22 -0.573075 4 H s 52 -0.488343 12 H s + 30 1.266029 6 C s 6 1.191906 1 C s + 39 -0.756280 9 H s 35 -0.666469 7 H s + 24 -0.655825 5 H s 20 -0.644555 3 H s + 45 0.601575 10 C s 37 -0.587242 8 H s + 22 -0.573029 4 H s 52 -0.488285 12 H s - Vector 19 Occ=0.000000D+00 E= 1.516590D-01 - MO Center= 3.0D-01, -1.8D-01, -2.0D-02, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.516588D-01 + MO Center= 3.0D-01, -1.7D-01, -2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.891640 8 H s 22 0.867615 4 H s - 32 -0.725166 6 C py 39 -0.697819 9 H s - 35 -0.630151 7 H s 8 -0.621268 1 C py - 52 0.558257 12 H s 47 -0.484271 10 C py - 31 -0.446944 6 C px 45 -0.442650 10 C s + 37 0.891637 8 H s 22 0.867708 4 H s + 32 -0.725127 6 C py 39 -0.697809 9 H s + 35 -0.630062 7 H s 8 -0.621237 1 C py + 52 0.558257 12 H s 47 -0.484308 10 C py + 31 -0.446956 6 C px 45 -0.442724 10 C s - Vector 20 Occ=0.000000D+00 E= 1.691980D-01 + Vector 20 Occ=0.000000D+00 E= 1.692008D-01 MO Center= -2.0D-01, 7.0D-01, 9.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.010930 11 H s 52 -0.923669 12 H s - 46 0.842518 10 C px 22 0.740231 4 H s - 7 0.679167 1 C px 37 -0.492292 8 H s - 31 0.480505 6 C px 24 -0.464090 5 H s - 35 0.378877 7 H s 6 0.347227 1 C s + 50 1.010903 11 H s 52 -0.923687 12 H s + 46 0.842507 10 C px 22 0.740179 4 H s + 7 0.679159 1 C px 37 -0.492346 8 H s + 31 0.480546 6 C px 24 -0.464134 5 H s + 35 0.378928 7 H s 6 0.347324 1 C s - Vector 21 Occ=0.000000D+00 E= 1.821410D-01 + Vector 21 Occ=0.000000D+00 E= 1.821390D-01 MO Center= -2.3D-01, -9.2D-01, 2.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.790907 1 C s 30 -1.431275 6 C s - 24 -1.051139 5 H s 20 -0.839370 3 H s - 39 0.791404 9 H s 37 0.742552 8 H s - 22 -0.595101 4 H s 35 0.523035 7 H s - 8 -0.345161 1 C py 31 -0.261158 6 C px + 6 1.790860 1 C s 30 -1.431204 6 C s + 24 -1.051160 5 H s 20 -0.839351 3 H s + 39 0.791471 9 H s 37 0.742571 8 H s + 22 -0.595061 4 H s 35 0.522883 7 H s + 8 -0.345193 1 C py 31 -0.261173 6 C px - Vector 22 Occ=0.000000D+00 E= 1.899049D-01 + Vector 22 Occ=0.000000D+00 E= 1.899041D-01 MO Center= 1.1D-01, -5.9D-01, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.997300 6 C pz 35 -0.995529 7 H s - 39 0.906714 9 H s 45 0.784954 10 C s - 20 0.775673 3 H s 9 0.723728 1 C pz - 24 -0.640315 5 H s 52 -0.517792 12 H s - 6 -0.481160 1 C s 50 -0.481005 11 H s + 33 0.997385 6 C pz 35 -0.995737 7 H s + 39 0.906671 9 H s 45 0.784525 10 C s + 20 0.775804 3 H s 9 0.723850 1 C pz + 24 -0.640402 5 H s 52 -0.517526 12 H s + 6 -0.481141 1 C s 18 -0.478610 2 C pz - Vector 23 Occ=0.000000D+00 E= 1.992821D-01 - MO Center= 3.0D-01, 7.6D-01, 1.3D-01, r^2= 5.8D+00 + Vector 23 Occ=0.000000D+00 E= 1.992866D-01 + MO Center= 3.0D-01, 7.7D-01, 1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.678728 10 C s 30 -1.011370 6 C s - 50 -0.997888 11 H s 52 -0.983239 12 H s - 37 0.770418 8 H s 35 0.597141 7 H s - 6 -0.582252 1 C s 24 0.486341 5 H s - 22 0.464444 4 H s 17 -0.457926 2 C py + 45 1.678957 10 C s 30 -1.011471 6 C s + 50 -0.998038 11 H s 52 -0.983385 12 H s + 37 0.770481 8 H s 35 0.596878 7 H s + 6 -0.582343 1 C s 24 0.486127 5 H s + 22 0.464579 4 H s 17 -0.457973 2 C py - Vector 24 Occ=0.000000D+00 E= 2.088828D-01 + Vector 24 Occ=0.000000D+00 E= 2.088815D-01 MO Center= -3.6D-01, -1.1D+00, -1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.238417 3 H s 9 1.062672 1 C pz - 24 -0.890699 5 H s 39 -0.895022 9 H s - 35 0.848068 7 H s 33 -0.820720 6 C pz - 15 0.384110 2 C s 30 -0.310697 6 C s - 22 -0.308703 4 H s 5 0.274783 1 C pz + 20 1.238344 3 H s 9 1.062644 1 C pz + 24 -0.890719 5 H s 39 -0.895007 9 H s + 35 0.848127 7 H s 33 -0.820742 6 C pz + 15 0.384115 2 C s 30 -0.310784 6 C s + 22 -0.308693 4 H s 5 0.274780 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.356634D-01 + Vector 25 Occ=0.000000D+00 E= 2.356659D-01 MO Center= -1.2D-01, 2.5D-01, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.108080 4 H s 37 -0.968534 8 H s - 8 -0.875215 1 C py 50 -0.855467 11 H s - 32 0.839884 6 C py 52 0.676963 12 H s - 46 -0.630215 10 C px 24 -0.615975 5 H s - 30 0.617737 6 C s 35 0.615862 7 H s + 22 1.108078 4 H s 37 -0.968566 8 H s + 8 -0.875205 1 C py 50 -0.855481 11 H s + 32 0.839903 6 C py 52 0.676997 12 H s + 46 -0.630224 10 C px 24 -0.615924 5 H s + 30 0.617845 6 C s 35 0.615817 7 H s - Vector 26 Occ=0.000000D+00 E= 2.574479D-01 + Vector 26 Occ=0.000000D+00 E= 2.574468D-01 MO Center= -8.1D-02, -3.6D-01, 2.4D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.891273 2 C s 30 -1.109103 6 C s - 31 1.083994 6 C px 6 -1.075975 1 C s - 7 -1.004878 1 C px 45 -0.749318 10 C s - 17 -0.694455 2 C py 8 -0.546326 1 C py - 47 0.371767 10 C py 39 0.366385 9 H s + 15 2.891230 2 C s 30 -1.109073 6 C s + 31 1.083982 6 C px 6 -1.075950 1 C s + 7 -1.004863 1 C px 45 -0.749370 10 C s + 17 -0.694453 2 C py 8 -0.546341 1 C py + 47 0.371737 10 C py 39 0.366374 9 H s - Vector 27 Occ=0.000000D+00 E= 3.453170D-01 - MO Center= 1.3D-01, 1.9D-01, -6.5D-03, r^2= 4.9D+00 + Vector 27 Occ=0.000000D+00 E= 3.453168D-01 + MO Center= 1.3D-01, 1.9D-01, -6.6D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.390165 2 C px 46 -1.497713 10 C px - 30 -1.307172 6 C s 6 1.149334 1 C s - 52 1.147536 12 H s 50 -1.108661 11 H s - 7 0.978174 1 C px 31 0.982548 6 C px - 32 -0.964273 6 C py 8 0.897155 1 C py + 16 2.390117 2 C px 46 -1.497763 10 C px + 30 -1.307102 6 C s 6 1.149308 1 C s + 52 1.147601 12 H s 50 -1.108721 11 H s + 7 0.978166 1 C px 31 0.982517 6 C px + 32 -0.964243 6 C py 8 0.897141 1 C py - Vector 28 Occ=0.000000D+00 E= 4.360703D-01 + Vector 28 Occ=0.000000D+00 E= 4.360706D-01 MO Center= 7.6D-02, 1.2D+00, -4.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.115820 2 C py 45 -2.928563 10 C s - 47 2.879761 10 C py 15 2.337602 2 C s - 31 -0.925891 6 C px 7 0.837271 1 C px - 37 0.661792 8 H s 22 0.610070 4 H s - 8 -0.457404 1 C py 52 -0.449885 12 H s + 17 3.115801 2 C py 45 -2.928551 10 C s + 47 2.879753 10 C py 15 2.337603 2 C s + 31 -0.925883 6 C px 7 0.837268 1 C px + 37 0.661782 8 H s 22 0.610061 4 H s + 8 -0.457392 1 C py 52 -0.449864 12 H s - Vector 29 Occ=0.000000D+00 E= 6.489110D-01 + Vector 29 Occ=0.000000D+00 E= 6.489107D-01 MO Center= -2.3D-02, -6.2D-01, 3.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.643346 6 C px 8 0.500739 1 C py - 7 -0.498056 1 C px 27 -0.472024 6 C px - 3 0.438236 1 C px 21 -0.361627 4 H s - 36 -0.354445 8 H s 15 0.351706 2 C s - 43 0.315319 10 C py 4 -0.307539 1 C py + 31 0.643331 6 C px 8 0.500728 1 C py + 7 -0.498046 1 C px 27 -0.472017 6 C px + 3 0.438240 1 C px 21 -0.361621 4 H s + 36 -0.354450 8 H s 15 0.351697 2 C s + 43 0.315321 10 C py 4 -0.307532 1 C py + + Vector 30 Occ=0.000000D+00 E= 6.888458D-01 + MO Center= -5.3D-01, -1.1D-01, 1.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.734163 1 C px 8 0.706080 1 C py + 46 -0.686441 10 C px 32 -0.602118 6 C py + 3 -0.484119 1 C px 4 -0.475493 1 C py + 17 0.465092 2 C py 16 0.420577 2 C px + 28 0.373823 6 C py 42 0.358543 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.094700D-01 + MO Center= 1.5D-01, 2.8D-01, -3.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.592762 1 C pz 31 0.589324 6 C px + 44 -0.590456 10 C pz 48 0.576974 10 C pz + 17 -0.521010 2 C py 14 -0.474354 2 C pz + 33 0.440456 6 C pz 32 -0.346523 6 C py + 5 -0.324995 1 C pz 27 -0.289557 6 C px + + Vector 32 Occ=0.000000D+00 E= 7.192860D-01 + MO Center= 2.6D-01, -1.2D-01, 6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916235 2 C py 7 0.771731 1 C px + 31 -0.748009 6 C px 15 -0.553139 2 C s + 28 -0.480171 6 C py 32 0.475129 6 C py + 27 0.464922 6 C px 45 -0.451179 10 C s + 43 0.427964 10 C py 3 -0.419823 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.683687D-01 + MO Center= 1.4D-01, -3.9D-01, 6.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.141053 6 C pz 9 -0.878448 1 C pz + 29 -0.650888 6 C pz 5 0.516847 1 C pz + 17 -0.396829 2 C py 38 0.336093 9 H s + 19 -0.329019 3 H s 23 0.310139 5 H s + 48 0.310010 10 C pz 30 -0.271188 6 C s + + Vector 34 Occ=0.000000D+00 E= 8.198205D-01 + MO Center= 1.4D-01, 4.4D-01, 5.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.920559 2 C py 48 0.760605 10 C pz + 45 -0.734275 10 C s 44 -0.729945 10 C pz + 8 -0.539248 1 C py 33 -0.510717 6 C pz + 30 0.398235 6 C s 32 -0.388343 6 C py + 18 -0.383698 2 C pz 14 0.380008 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.409061D-01 + MO Center= 4.0D-01, 1.1D-01, 8.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.987129 2 C px 7 0.662803 1 C px + 12 -0.662924 2 C px 45 -0.630318 10 C s + 17 0.596765 2 C py 32 -0.568034 6 C py + 6 0.447329 1 C s 36 -0.425522 8 H s + 31 0.416613 6 C px 43 0.363835 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.554408D-01 + MO Center= 1.2D-01, 1.1D+00, 4.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.658737 12 H s 47 0.624491 10 C py + 16 0.615931 2 C px 7 0.468755 1 C px + 49 -0.467861 11 H s 43 -0.463509 10 C py + 13 -0.442431 2 C py 45 0.389908 10 C s + 8 0.383760 1 C py 12 -0.381307 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.749414D-01 + MO Center= -4.8D-01, 1.1D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.443979 2 C py 18 0.886182 2 C pz + 31 -0.785349 6 C px 8 -0.771165 1 C py + 45 -0.713273 10 C s 9 -0.707277 1 C pz + 30 0.680580 6 C s 16 -0.532371 2 C px + 14 -0.528087 2 C pz 20 -0.446812 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.314431D-01 + MO Center= -4.1D-02, -3.0D-01, -2.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.411516 6 C pz 9 1.262503 1 C pz + 18 -1.164050 2 C pz 17 1.114860 2 C py + 45 -0.815221 10 C s 8 -0.689917 1 C py + 24 -0.691806 5 H s 35 -0.687329 7 H s + 29 -0.595327 6 C pz 5 -0.537010 1 C pz + + Vector 39 Occ=0.000000D+00 E= 9.803597D-01 + MO Center= -2.1D-01, -8.0D-01, -6.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.251233 2 C py 45 -0.849109 10 C s + 8 -0.710934 1 C py 20 -0.581105 3 H s + 19 0.522244 3 H s 35 -0.523911 7 H s + 38 0.492795 9 H s 7 0.488303 1 C px + 13 -0.462893 2 C py 34 0.462492 7 H s + + Vector 40 Occ=0.000000D+00 E= 9.920625D-01 + MO Center= 3.4D-01, -7.2D-02, -3.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.430932 2 C px 32 -1.289928 6 C py + 8 1.137043 1 C py 37 0.933915 8 H s + 46 -0.822454 10 C px 6 0.780405 1 C s + 31 -0.722546 6 C px 52 0.709874 12 H s + 30 -0.684359 6 C s 22 -0.669685 4 H s + + Vector 41 Occ=0.000000D+00 E= 1.041755D+00 + MO Center= -1.8D-01, -7.4D-01, -7.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.811636 3 H s 18 0.692001 2 C pz + 46 0.621669 10 C px 19 -0.608623 3 H s + 39 0.573200 9 H s 35 -0.531747 7 H s + 23 0.511745 5 H s 52 -0.511305 12 H s + 34 0.494273 7 H s 38 -0.478430 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.058266D+00 + MO Center= -2.5D-02, 7.9D-01, 6.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.743079 10 C px 52 -1.255836 12 H s + 50 1.226249 11 H s 42 -0.865462 10 C px + 24 0.745900 5 H s 8 0.632476 1 C py + 32 -0.618323 6 C py 37 0.559723 8 H s + 35 -0.514183 7 H s 31 -0.401522 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.083572D+00 + MO Center= 1.1D-01, -5.1D-01, -3.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.855081 9 H s 20 -0.746846 3 H s + 36 0.702127 8 H s 16 0.621512 2 C px + 19 0.576685 3 H s 38 -0.566210 9 H s + 21 -0.554971 4 H s 33 0.522653 6 C pz + 37 -0.505864 8 H s 6 0.463319 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.086364D+00 + MO Center= -2.4D-01, -8.4D-01, 2.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.843069 5 H s 46 -0.738616 10 C px + 39 0.726897 9 H s 35 -0.716433 7 H s + 23 -0.659498 5 H s 34 0.624064 7 H s + 21 0.564141 4 H s 20 -0.534323 3 H s + 9 -0.517342 1 C pz 38 -0.450556 9 H s + + Vector 45 Occ=0.000000D+00 E= 1.118065D+00 + MO Center= -4.9D-01, -4.6D-02, 1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.138327 4 H s 21 -0.793441 4 H s + 45 0.619882 10 C s 36 -0.610189 8 H s + 50 -0.594512 11 H s 7 0.587933 1 C px + 17 -0.561547 2 C py 6 -0.545551 1 C s + 47 0.523073 10 C py 3 -0.516419 1 C px + + Vector 46 Occ=0.000000D+00 E= 1.142461D+00 + MO Center= 7.5D-01, -1.6D-01, -5.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.414922 2 C py 31 -1.276224 6 C px + 47 1.086061 10 C py 37 1.044019 8 H s + 52 -0.645025 12 H s 35 0.589244 7 H s + 6 0.541753 1 C s 45 -0.538374 10 C s + 50 -0.533730 11 H s 36 -0.494444 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.169064D+00 + MO Center= -1.7D-01, -1.0D-01, 2.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.942815 2 C py 45 -1.537473 10 C s + 47 1.422800 10 C py 7 1.032743 1 C px + 30 0.945330 6 C s 13 -0.722375 2 C py + 50 -0.633050 11 H s 15 0.593677 2 C s + 52 -0.547581 12 H s 23 -0.525684 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431585D+00 + MO Center= 1.0D-02, 5.3D-01, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.366971 10 C s 41 -1.272442 10 C s + 17 -0.990223 2 C py 11 -0.930476 2 C s + 15 0.889882 2 C s 52 -0.632777 12 H s + 50 -0.622705 11 H s 2 -0.555855 1 C s + 26 -0.504213 6 C s 30 0.490207 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.512945D+00 + MO Center= -4.3D-03, 7.5D-01, -2.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.081030 2 C px 46 -2.851817 10 C px + 30 -1.655281 6 C s 6 1.366146 1 C s + 12 -0.806899 2 C px 50 -0.802910 11 H s + 8 0.780644 1 C py 32 -0.759055 6 C py + 51 0.687073 12 H s 52 0.685433 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.757186D+00 + MO Center= 4.7D-02, 3.5D-01, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.536042 10 C s 6 -2.242018 1 C s + 17 -1.849173 2 C py 30 -1.805463 6 C s + 15 -1.519979 2 C s 41 -1.268116 10 C s + 47 -1.169250 10 C py 2 1.024483 1 C s + 26 0.977426 6 C s 11 0.647366 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.895348D+00 + MO Center= 1.9D-01, 2.9D-02, 4.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.170493 2 C s 30 -2.974920 6 C s + 45 -2.535859 10 C s 6 -2.054170 1 C s + 11 -1.657764 2 C s 26 1.054475 6 C s + 47 0.805130 10 C py 32 -0.745135 6 C py + 2 0.720163 1 C s 41 0.537670 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.050323D+00 + MO Center= -1.6D-01, -6.9D-01, 4.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.366652 1 C s 30 -3.810609 6 C s + 16 2.920420 2 C px 2 -1.564982 1 C s + 26 1.429921 6 C s 46 -0.994787 10 C px + 7 0.819708 1 C px 31 0.712756 6 C px + 32 -0.595234 6 C py 24 -0.489726 5 H s center of mass -------------- - x = 0.01466220 y = 0.02366541 z = 0.01883531 + x = 0.01466636 y = 0.02367394 z = 0.01883369 moments of inertia (a.u.) ------------------ - 196.531515778315 -4.288863654176 15.781153855132 - -4.288863654176 213.647589658697 6.081899776785 - 15.781153855132 6.081899776785 383.178408417781 + 196.532768029699 -4.288584925675 15.780658664114 + -4.288584925675 213.646679722243 6.081212130127 + 15.780658664114 6.081212130127 383.178791175663 Multipole analysis of the density --------------------------------- @@ -39627,19 +63683,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.025802 -0.176890 -0.176890 0.327979 - 1 0 1 0 -0.191208 0.176711 0.176711 -0.544630 - 1 0 0 1 -0.010384 -0.236936 -0.236936 0.463489 + 1 1 0 0 -0.025797 -0.176941 -0.176941 0.328085 + 1 0 1 0 -0.191177 0.176617 0.176617 -0.544412 + 1 0 0 1 -0.010369 -0.236908 -0.236908 0.463448 - 2 2 0 0 -18.912523 -74.984438 -74.984438 131.056353 - 2 1 1 0 0.205157 -1.419326 -1.419326 3.043808 - 2 1 0 1 -0.065081 4.990401 4.990401 -10.045883 - 2 0 2 0 -19.506268 -68.557233 -68.557233 117.608199 - 2 0 1 1 -0.141168 1.796516 1.796516 -3.734199 - 2 0 0 2 -20.652519 -16.736793 -16.736793 12.821067 + 2 2 0 0 -18.912503 -74.984096 -74.984096 131.055689 + 2 1 1 0 0.205170 -1.419260 -1.419260 3.043689 + 2 1 0 1 -0.065043 4.990253 4.990253 -10.045549 + 2 0 2 0 -19.506283 -68.557503 -68.557503 117.608724 + 2 0 1 1 -0.141240 1.796308 1.796308 -3.733856 + 2 0 0 2 -20.652510 -16.736814 -16.736814 12.821118 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -39660,28 +63777,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.429746 -1.246891 0.251669 0.000655 -0.001720 -0.002525 - 2 C 0.022100 0.216624 0.087810 0.004479 -0.007989 -0.007929 - 3 H -2.769564 -2.346956 -1.475838 -0.001832 -0.000450 0.000763 - 4 H -4.019851 0.032349 0.522960 0.003286 -0.001173 -0.000433 - 5 H -2.378012 -2.588901 1.824614 0.000172 0.001045 -0.001966 - 6 C 2.347601 -1.368638 -0.137757 0.001784 -0.002323 0.011011 - 7 H 2.505841 -2.726933 1.434789 0.002178 0.005296 0.013059 - 8 H 4.079127 -0.241321 -0.193573 0.001063 -0.001725 0.000017 - 9 H 1.985784 -2.102271 -2.060776 -0.017695 0.021763 -0.008007 - 10 C 0.142600 2.713977 -0.102809 0.001193 -0.005520 -0.008141 - 11 H -1.517879 3.873130 0.105403 0.004712 -0.005053 0.004349 - 12 H 1.947200 3.665845 -0.287576 0.000005 -0.002148 -0.000199 + 1 C -2.429736 -1.246885 0.251662 0.000655 -0.001717 -0.002522 + 2 C 0.022104 0.216644 0.087787 0.004478 -0.007983 -0.007933 + 3 H -2.769562 -2.346969 -1.475849 -0.001833 -0.000453 0.000759 + 4 H -4.019840 0.032348 0.522955 0.003287 -0.001174 -0.000433 + 5 H -2.377995 -2.588898 1.824619 0.000172 0.001042 -0.001963 + 6 C 2.347604 -1.368643 -0.137755 0.001790 -0.002325 0.011010 + 7 H 2.505829 -2.726922 1.434817 0.002179 0.005294 0.013062 + 8 H 4.079114 -0.241327 -0.193578 0.001059 -0.001726 0.000017 + 9 H 1.985767 -2.102276 -2.060777 -0.017696 0.021764 -0.008007 + 10 C 0.142605 2.714000 -0.102788 0.001194 -0.005509 -0.008138 + 11 H -1.517878 3.873112 0.105394 0.004718 -0.005060 0.004347 + 12 H 1.947191 3.665829 -0.287568 -0.000002 -0.002155 -0.000199 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.36402496108167 + neb: final energy -156.36402429688837 neb: running bead 3 NWChem DFT Module @@ -39691,6 +63808,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -39707,9 +63834,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -39738,7 +63865,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -39750,317 +63877,574 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 270.5 - Time prior to 1st pass: 270.5 + Time after variat. SCF: 47.2 + Time prior to 1st pass: 47.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215556 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.937D+05 #integrals = 8.837D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149543 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3326368221 -2.77D+02 6.30D-04 7.51D-04 271.1 - d= 0,ls=0.0,diis 2 -156.3327844371 -1.48D-04 1.92D-04 3.98D-05 271.4 - d= 0,ls=0.0,diis 3 -156.3327853751 -9.38D-07 8.70D-05 3.83D-05 271.7 - d= 0,ls=0.0,diis 4 -156.3327901730 -4.80D-06 9.89D-06 2.04D-07 272.0 - d= 0,ls=0.0,diis 5 -156.3327902037 -3.08D-08 3.20D-06 1.60D-08 272.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3327902049 -1.21D-09 1.51D-06 9.86D-09 272.6 - d= 0,ls=0.0,diis 7 -156.3327902063 -1.33D-09 3.79D-07 9.16D-11 272.9 + d= 0,ls=0.0,diis 1 -156.3326354290 -2.77D+02 6.30D-04 7.51D-04 47.2 + d= 0,ls=0.0,diis 2 -156.3327831092 -1.48D-04 1.93D-04 3.98D-05 47.3 + d= 0,ls=0.0,diis 3 -156.3327840229 -9.14D-07 8.78D-05 3.86D-05 47.3 + d= 0,ls=0.0,diis 4 -156.3327888579 -4.84D-06 1.05D-05 2.42D-07 47.3 + d= 0,ls=0.0,diis 5 -156.3327888867 -2.87D-08 4.89D-06 6.33D-08 47.4 - Total DFT energy = -156.332790206257 - One electron energy = -447.628976094133 - Coulomb energy = 195.083940336324 - Exchange-Corr. energy = -24.602047923081 - Nuclear repulsion energy = 120.814293474633 + Total DFT energy = -156.332788886655 + One electron energy = -447.629094387269 + Coulomb energy = 195.083946123128 + Exchange-Corr. energy = -24.602054414657 + Nuclear repulsion energy = 120.814413792143 - Numeric. integr. density = 31.999972921112 + Numeric. integr. density = 31.999972920202 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009090D+01 + Vector 1 Occ=2.000000D+00 E=-1.012678D+01 + MO Center= 1.8D-02, 9.7D-02, 8.2D-02, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985096 2 C s 11 0.111053 2 C s + 15 -0.098390 2 C s 45 0.033368 10 C s + 25 -0.031886 6 C s 1 -0.030210 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011897D+01 + MO Center= 1.2D+00, -7.2D-01, -1.7D-02, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.984121 6 C s 26 0.111974 6 C s + 30 -0.091515 6 C s 1 -0.058724 1 C s + 10 0.030201 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011430D+01 + MO Center= -1.3D+00, -6.9D-01, 1.5D-01, r^2= 5.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.984133 1 C s 2 0.112272 1 C s + 6 -0.094464 1 C s 25 0.057057 6 C s + 10 0.031619 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009088D+01 MO Center= 9.3D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985377 10 C s + 40 0.985377 10 C s 41 0.106942 10 C s + 45 -0.082519 10 C s 15 0.025546 2 C s - Vector 5 Occ=2.000000D+00 E=-8.185315D-01 + Vector 5 Occ=2.000000D+00 E=-8.185364D-01 MO Center= 1.2D-01, -1.8D-02, -1.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.350633 2 C s 30 0.255069 6 C s - 6 0.204598 1 C s 45 0.174908 10 C s - 11 0.168346 2 C s 10 -0.164826 2 C s + 15 0.350638 2 C s 30 0.255072 6 C s + 6 0.204600 1 C s 45 0.174892 10 C s + 11 0.168348 2 C s 10 -0.164827 2 C s + 25 -0.108662 6 C s 26 0.106650 6 C s + 41 0.106240 10 C s 40 -0.095865 10 C s - Vector 6 Occ=2.000000D+00 E=-6.953195D-01 + Vector 6 Occ=2.000000D+00 E=-6.953236D-01 MO Center= -5.3D-01, -5.6D-01, 8.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.547409 1 C s 30 -0.340672 6 C s - 1 -0.178460 1 C s 2 0.168542 1 C s - 12 -0.150606 2 C px + 6 0.547405 1 C s 30 -0.340689 6 C s + 1 -0.178458 1 C s 2 0.168540 1 C s + 12 -0.150611 2 C px 25 0.111493 6 C s + 21 0.107780 4 H s 26 -0.104496 6 C s + 19 0.101627 3 H s 23 0.101798 5 H s - Vector 7 Occ=2.000000D+00 E=-6.756977D-01 + Vector 7 Occ=2.000000D+00 E=-6.756966D-01 MO Center= 3.3D-01, 4.3D-01, -3.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.417817 10 C s 30 -0.379210 6 C s - 13 0.203547 2 C py 41 0.173904 10 C s - 40 -0.166737 10 C s + 45 0.417809 10 C s 30 -0.379191 6 C s + 13 0.203557 2 C py 41 0.173906 10 C s + 40 -0.166739 10 C s 6 -0.130607 1 C s + 25 0.124358 6 C s 26 -0.119900 6 C s + 49 0.104019 11 H s 51 0.090692 12 H s - Vector 8 Occ=2.000000D+00 E=-5.177746D-01 + Vector 8 Occ=2.000000D+00 E=-5.177730D-01 MO Center= 2.1D-01, 2.3D-01, 3.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.471556 2 C s 45 -0.262863 10 C s - 30 -0.243388 6 C s 43 -0.188691 10 C py - 6 -0.184872 1 C s 27 -0.167473 6 C px - 3 0.150572 1 C px + 15 0.471553 2 C s 45 -0.262862 10 C s + 30 -0.243394 6 C s 43 -0.188668 10 C py + 6 -0.184876 1 C s 27 -0.167482 6 C px + 3 0.150582 1 C px 10 -0.126686 2 C s + 11 0.125626 2 C s 51 -0.120517 12 H s - Vector 9 Occ=2.000000D+00 E=-4.624704D-01 + Vector 9 Occ=2.000000D+00 E=-4.624730D-01 MO Center= 3.2D-01, -3.0D-01, 5.5D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.213046 6 C pz 42 -0.168159 10 C px - 34 0.163777 7 H s 33 0.160999 6 C pz + 29 0.213074 6 C pz 42 -0.168115 10 C px + 34 0.163779 7 H s 33 0.161017 6 C pz + 12 -0.143300 2 C px 4 0.133368 1 C py + 35 0.123330 7 H s 28 -0.119135 6 C py + 14 0.118443 2 C pz 19 -0.118936 3 H s - Vector 10 Occ=2.000000D+00 E=-4.464106D-01 + Vector 10 Occ=2.000000D+00 E=-4.464102D-01 MO Center= 2.4D-02, 2.4D-01, 4.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.236690 10 C py 13 0.230031 2 C py - 27 0.188201 6 C px 3 -0.182235 1 C px - 17 0.171040 2 C py 45 -0.170103 10 C s + 43 -0.236691 10 C py 13 0.230022 2 C py + 27 0.188187 6 C px 3 -0.182233 1 C px + 17 0.171039 2 C py 45 -0.170133 10 C s + 36 0.141625 8 H s 21 0.138433 4 H s + 47 -0.126748 10 C py 31 0.125893 6 C px - Vector 11 Occ=2.000000D+00 E=-4.359905D-01 + Vector 11 Occ=2.000000D+00 E=-4.359926D-01 MO Center= -1.2D-01, 6.1D-02, -2.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.217611 10 C px 5 0.174264 1 C pz - 29 0.160627 6 C pz + 42 0.217621 10 C px 5 0.174248 1 C pz + 29 0.160592 6 C pz 23 0.148012 5 H s + 46 0.143970 10 C px 49 -0.140988 11 H s + 12 0.140062 2 C px 38 -0.134389 9 H s + 39 -0.133632 9 H s 9 0.130250 1 C pz - Vector 12 Occ=2.000000D+00 E=-3.937646D-01 + Vector 12 Occ=2.000000D+00 E=-3.937694D-01 MO Center= -6.0D-01, -7.5D-01, -6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.305395 1 C pz 9 0.243669 1 C pz - 19 -0.213776 3 H s 20 -0.197631 3 H s - 29 -0.193216 6 C pz 33 -0.167028 6 C pz + 5 0.305399 1 C pz 9 0.243672 1 C pz + 19 -0.213780 3 H s 20 -0.197633 3 H s + 29 -0.193214 6 C pz 33 -0.167027 6 C pz + 34 -0.122993 7 H s 38 0.119609 9 H s + 23 0.110648 5 H s 35 -0.103750 7 H s - Vector 13 Occ=2.000000D+00 E=-3.716111D-01 + Vector 13 Occ=2.000000D+00 E=-3.716110D-01 MO Center= -5.5D-01, -2.7D-02, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.278713 1 C py 8 0.221413 1 C py - 42 0.196843 10 C px 21 0.183805 4 H s - 22 0.168957 4 H s 23 -0.166152 5 H s - 24 -0.163399 5 H s 51 0.151035 12 H s - 52 0.150618 12 H s + 4 0.278697 1 C py 8 0.221404 1 C py + 42 0.196848 10 C px 21 0.183802 4 H s + 22 0.168953 4 H s 23 -0.166151 5 H s + 24 -0.163398 5 H s 51 0.151038 12 H s + 52 0.150620 12 H s 13 -0.135587 2 C py - Vector 14 Occ=2.000000D+00 E=-3.502528D-01 + Vector 14 Occ=2.000000D+00 E=-3.502550D-01 MO Center= 4.4D-01, -3.0D-01, 6.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.240373 1 C px 37 0.213221 8 H s - 36 0.192582 8 H s 27 0.191622 6 C px - 7 0.184140 1 C px 12 -0.179610 2 C px - 28 0.178475 6 C py 13 -0.173274 2 C py - 31 0.155629 6 C px + 3 0.240368 1 C px 37 0.213219 8 H s + 36 0.192583 8 H s 27 0.191621 6 C px + 7 0.184134 1 C px 12 -0.179604 2 C px + 28 0.178482 6 C py 13 -0.173279 2 C py + 31 0.155629 6 C px 32 0.148712 6 C py - Vector 15 Occ=2.000000D+00 E=-3.257650D-01 + Vector 15 Occ=2.000000D+00 E=-3.257646D-01 MO Center= 3.6D-01, 2.6D-02, -3.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.264554 6 C py 12 0.235790 2 C px - 32 0.209734 6 C py 16 0.178919 2 C px - 50 0.168949 11 H s 39 -0.154022 9 H s + 28 0.264557 6 C py 12 0.235784 2 C px + 32 0.209739 6 C py 16 0.178912 2 C px + 50 0.168959 11 H s 39 -0.154022 9 H s + 42 -0.148630 10 C px 49 0.148117 11 H s + 27 -0.143263 6 C px 13 -0.132406 2 C py - Vector 16 Occ=2.000000D+00 E=-2.298383D-01 + Vector 16 Occ=2.000000D+00 E=-2.298380D-01 MO Center= 1.2D-01, 5.9D-01, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.375909 10 C pz 44 0.344997 10 C pz - 18 0.310355 2 C pz 14 0.286245 2 C pz - 39 0.165873 9 H s + 48 0.375898 10 C pz 44 0.344989 10 C pz + 18 0.310369 2 C pz 14 0.286257 2 C pz + 39 0.165874 9 H s 29 -0.129388 6 C pz + 20 0.120908 3 H s 33 -0.120401 6 C pz + 38 0.106566 9 H s 24 -0.098676 5 H s - Vector 17 Occ=0.000000D+00 E= 3.884868D-02 + Vector 17 Occ=0.000000D+00 E= 3.885188D-02 MO Center= -3.4D-02, 5.0D-01, -9.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.658275 2 C pz 48 -0.622569 10 C pz - 20 0.415033 3 H s 14 0.379346 2 C pz - 39 0.324164 9 H s 44 -0.318769 10 C pz - 24 -0.160138 5 H s 35 -0.154397 7 H s - 45 0.152519 10 C s + 18 0.658272 2 C pz 48 -0.622587 10 C pz + 20 0.415036 3 H s 14 0.379343 2 C pz + 39 0.324156 9 H s 44 -0.318774 10 C pz + 24 -0.160155 5 H s 35 -0.154410 7 H s + 45 0.152504 10 C s 9 0.149954 1 C pz - Vector 18 Occ=0.000000D+00 E= 9.867868D-02 + Vector 18 Occ=0.000000D+00 E= 9.867356D-02 MO Center= 6.0D-01, -8.6D-01, -2.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.247928 6 C s 39 -1.036713 9 H s - 6 0.770969 1 C s 35 -0.721294 7 H s - 24 -0.531259 5 H s 20 -0.480901 3 H s - 32 -0.420520 6 C py 45 0.390786 10 C s - 33 -0.325202 6 C pz 8 -0.296202 1 C py + 30 1.247921 6 C s 39 -1.036789 9 H s + 6 0.770907 1 C s 35 -0.721265 7 H s + 24 -0.531232 5 H s 20 -0.480896 3 H s + 32 -0.420538 6 C py 45 0.390716 10 C s + 33 -0.325252 6 C pz 8 -0.296211 1 C py - Vector 19 Occ=0.000000D+00 E= 1.409459D-01 + Vector 19 Occ=0.000000D+00 E= 1.409452D-01 MO Center= 2.0D-01, 1.8D-01, -2.5D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.010420 1 C s 22 -0.988626 4 H s - 37 -0.967555 8 H s 52 -0.680251 12 H s - 45 0.572882 10 C s 31 0.529555 6 C px - 39 0.523526 9 H s 32 0.520094 6 C py - 47 0.511841 10 C py 50 -0.443765 11 H s + 6 1.010565 1 C s 22 -0.988682 4 H s + 37 -0.967573 8 H s 52 -0.680212 12 H s + 45 0.572851 10 C s 31 0.529564 6 C px + 39 0.523464 9 H s 32 0.520058 6 C py + 47 0.511830 10 C py 50 -0.443755 11 H s - Vector 20 Occ=0.000000D+00 E= 1.697842D-01 - MO Center= -8.3D-02, 6.4D-01, 8.1D-02, r^2= 5.3D+00 + Vector 20 Occ=0.000000D+00 E= 1.697852D-01 + MO Center= -8.3D-02, 6.3D-01, 8.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.005227 11 H s 52 -0.866331 12 H s - 22 0.820430 4 H s 46 0.818947 10 C px - 7 0.723696 1 C px 37 -0.599129 8 H s - 35 0.523745 7 H s 31 0.440308 6 C px - 33 -0.400550 6 C pz 16 0.279349 2 C px + 50 1.005153 11 H s 52 -0.866299 12 H s + 22 0.820441 4 H s 46 0.818895 10 C px + 7 0.723725 1 C px 37 -0.599162 8 H s + 35 0.523820 7 H s 31 0.440317 6 C px + 33 -0.400593 6 C pz 16 0.279380 2 C px - Vector 21 Occ=0.000000D+00 E= 1.746001D-01 + Vector 21 Occ=0.000000D+00 E= 1.745957D-01 MO Center= -3.0D-01, -1.1D+00, 2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.425509 5 H s 6 -1.122535 1 C s - 39 -0.870396 9 H s 30 0.740332 6 C s - 8 0.706954 1 C py 33 -0.686238 6 C pz - 37 -0.571567 8 H s 35 0.479693 7 H s - 9 -0.405548 1 C pz 20 0.397149 3 H s + 24 1.425526 5 H s 6 -1.122517 1 C s + 39 -0.870364 9 H s 30 0.740290 6 C s + 8 0.706971 1 C py 33 -0.686225 6 C pz + 37 -0.571525 8 H s 35 0.479701 7 H s + 9 -0.405557 1 C pz 20 0.397147 3 H s - Vector 22 Occ=0.000000D+00 E= 1.829297D-01 + Vector 22 Occ=0.000000D+00 E= 1.829282D-01 MO Center= -7.9D-02, -7.1D-01, -3.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.441109 1 C s 35 1.133469 7 H s - 20 -1.113196 3 H s 30 -0.771807 6 C s - 33 -0.737135 6 C pz 22 -0.565560 4 H s - 45 -0.565375 10 C s 52 0.501364 12 H s - 9 -0.467749 1 C pz 37 0.389043 8 H s + 6 1.441037 1 C s 35 1.133487 7 H s + 20 -1.113234 3 H s 30 -0.771875 6 C s + 33 -0.737144 6 C pz 22 -0.565482 4 H s + 45 -0.565249 10 C s 52 0.501331 12 H s + 9 -0.467801 1 C pz 37 0.389150 8 H s - Vector 23 Occ=0.000000D+00 E= 2.018586D-01 + Vector 23 Occ=0.000000D+00 E= 2.018627D-01 MO Center= 6.4D-01, 9.0D-01, 7.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.726340 10 C s 30 -1.281405 6 C s - 52 -1.052947 12 H s 50 -1.042258 11 H s - 37 0.913952 8 H s 35 0.631917 7 H s - 6 -0.481446 1 C s 17 -0.480942 2 C py - 33 -0.412632 6 C pz 47 0.399045 10 C py + 45 1.726357 10 C s 30 -1.281450 6 C s + 52 -1.052989 12 H s 50 -1.042272 11 H s + 37 0.913956 8 H s 35 0.631865 7 H s + 6 -0.481497 1 C s 17 -0.480986 2 C py + 33 -0.412592 6 C pz 47 0.399091 10 C py - Vector 24 Occ=0.000000D+00 E= 2.101319D-01 + Vector 24 Occ=0.000000D+00 E= 2.101299D-01 MO Center= -8.4D-01, -9.2D-01, -1.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.366151 3 H s 9 1.186516 1 C pz - 24 -0.874554 5 H s 22 -0.671980 4 H s - 35 0.615083 7 H s 39 -0.578860 9 H s - 15 0.519476 2 C s 33 -0.502740 6 C pz - 30 -0.472855 6 C s 45 -0.405578 10 C s + 20 1.366113 3 H s 9 1.186514 1 C pz + 24 -0.874599 5 H s 22 -0.671978 4 H s + 35 0.615099 7 H s 39 -0.578870 9 H s + 15 0.519464 2 C s 33 -0.502748 6 C pz + 30 -0.472754 6 C s 45 -0.405799 10 C s - Vector 25 Occ=0.000000D+00 E= 2.376160D-01 + Vector 25 Occ=0.000000D+00 E= 2.376161D-01 MO Center= -2.1D-01, 2.6D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.067026 4 H s 50 -0.969575 11 H s - 8 -0.869494 1 C py 37 -0.851850 8 H s - 32 0.804789 6 C py 24 -0.718077 5 H s - 35 0.697562 7 H s 46 -0.658566 10 C px - 30 0.654915 6 C s 52 0.651506 12 H s + 22 1.067033 4 H s 50 -0.969614 11 H s + 8 -0.869511 1 C py 37 -0.851834 8 H s + 32 0.804792 6 C py 24 -0.718004 5 H s + 35 0.697523 7 H s 46 -0.658563 10 C px + 30 0.654960 6 C s 52 0.651486 12 H s - Vector 26 Occ=0.000000D+00 E= 2.615843D-01 + Vector 26 Occ=0.000000D+00 E= 2.615805D-01 MO Center= -2.1D-01, -3.7D-01, 5.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.911884 2 C s 6 -1.154067 1 C s - 31 1.077946 6 C px 7 -1.043508 1 C px - 30 -1.023244 6 C s 45 -0.731275 10 C s - 17 -0.715082 2 C py 8 -0.611727 1 C py - 50 0.359829 11 H s 47 0.354373 10 C py + 15 2.911818 2 C s 6 -1.154033 1 C s + 31 1.077959 6 C px 7 -1.043501 1 C px + 30 -1.023226 6 C s 45 -0.731298 10 C s + 17 -0.715109 2 C py 8 -0.611714 1 C py + 50 0.359897 11 H s 47 0.354302 10 C py - Vector 27 Occ=0.000000D+00 E= 3.448775D-01 + Vector 27 Occ=0.000000D+00 E= 3.448777D-01 MO Center= 2.5D-01, 1.7D-01, -3.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.398767 2 C px 46 -1.476856 10 C px - 30 -1.465793 6 C s 52 1.164518 12 H s - 6 1.129692 1 C s 31 1.073714 6 C px - 50 -1.073045 11 H s 32 -0.962116 6 C py - 7 0.930167 1 C px 8 0.855295 1 C py + 16 2.398736 2 C px 46 -1.476917 10 C px + 30 -1.465749 6 C s 52 1.164576 12 H s + 6 1.129684 1 C s 31 1.073696 6 C px + 50 -1.073103 11 H s 32 -0.962085 6 C py + 7 0.930156 1 C px 8 0.855284 1 C py - Vector 28 Occ=0.000000D+00 E= 4.281573D-01 + Vector 28 Occ=0.000000D+00 E= 4.281645D-01 MO Center= 1.0D-01, 1.1D+00, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.081577 2 C py 45 -2.952160 10 C s - 47 2.795691 10 C py 15 2.314713 2 C s - 31 -0.928502 6 C px 7 0.811446 1 C px - 37 0.661233 8 H s 22 0.552684 4 H s - 48 -0.455379 10 C pz 52 -0.455041 12 H s + 17 3.081596 2 C py 45 -2.952238 10 C s + 47 2.795748 10 C py 15 2.314836 2 C s + 31 -0.928474 6 C px 7 0.811440 1 C px + 37 0.661230 8 H s 22 0.552679 4 H s + 48 -0.455334 10 C pz 52 -0.455042 12 H s - Vector 29 Occ=0.000000D+00 E= 6.487217D-01 + Vector 29 Occ=0.000000D+00 E= 6.487197D-01 MO Center= -5.2D-02, -6.7D-01, 6.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.686779 6 C px 8 0.565844 1 C py - 27 -0.488123 6 C px 7 -0.455168 1 C px - 3 0.428410 1 C px 15 0.369907 2 C s - 21 -0.364583 4 H s 36 -0.332033 8 H s - 4 -0.319469 1 C py 43 0.299247 10 C py + 31 0.686798 6 C px 8 0.565838 1 C py + 27 -0.488129 6 C px 7 -0.455194 1 C px + 3 0.428435 1 C px 15 0.369950 2 C s + 21 -0.364577 4 H s 36 -0.332035 8 H s + 4 -0.319456 1 C py 43 0.299216 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.822041D-01 + MO Center= -6.7D-01, -1.6D-01, -6.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.790489 1 C px 17 0.648048 2 C py + 8 0.617656 1 C py 46 -0.594276 10 C px + 3 -0.521136 1 C px 32 -0.502251 6 C py + 4 -0.450718 1 C py 15 -0.411255 2 C s + 6 0.404764 1 C s 9 -0.371611 1 C pz + + Vector 31 Occ=0.000000D+00 E= 7.237283D-01 + MO Center= -4.7D-01, 2.3D-01, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.707565 1 C pz 44 -0.603906 10 C pz + 7 0.530988 1 C px 48 0.526993 10 C pz + 14 -0.493277 2 C pz 5 -0.402931 1 C pz + 17 0.376236 2 C py 19 0.362030 3 H s + 3 -0.300631 1 C px 8 0.302035 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.255778D-01 + MO Center= 8.2D-01, -2.5D-01, -6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.953481 2 C py 31 -0.938192 6 C px + 32 0.651799 6 C py 28 -0.589448 6 C py + 45 -0.517036 10 C s 27 0.514427 6 C px + 7 0.488497 1 C px 15 -0.484256 2 C s + 43 0.451016 10 C py 30 0.419857 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.714658D-01 + MO Center= 5.1D-01, -9.1D-02, -9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.124676 6 C pz 17 -0.812500 2 C py + 29 -0.647062 6 C pz 48 0.611005 10 C pz + 9 -0.490676 1 C pz 30 -0.464309 6 C s + 18 -0.447172 2 C pz 44 -0.440782 10 C pz + 45 0.439479 10 C s 38 0.419717 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.027132D-01 + MO Center= 6.2D-03, 1.4D-01, 4.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.263220 2 C py 45 -0.903089 10 C s + 8 -0.759461 1 C py 44 -0.629061 10 C pz + 9 -0.537359 1 C pz 30 0.482925 6 C s + 48 0.475121 10 C pz 46 0.406571 10 C px + 6 0.399359 1 C s 32 -0.400234 6 C py + + Vector 35 Occ=0.000000D+00 E= 8.359098D-01 + MO Center= 6.4D-01, -2.7D-02, 2.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.762548 2 C px 18 0.640087 2 C pz + 9 -0.578005 1 C pz 12 -0.575946 2 C px + 31 0.506247 6 C px 48 -0.487495 10 C pz + 33 0.480135 6 C pz 14 -0.452635 2 C pz + 36 -0.424882 8 H s 39 0.422194 9 H s + + Vector 36 Occ=0.000000D+00 E= 8.596570D-01 + MO Center= -5.3D-02, 1.3D+00, 9.1D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.697952 11 H s 51 0.585829 12 H s + 17 -0.572558 2 C py 47 -0.570731 10 C py + 16 0.530940 2 C px 13 0.527463 2 C py + 31 0.455781 6 C px 9 0.376896 1 C pz + 18 -0.369125 2 C pz 43 0.350748 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.690972D-01 + MO Center= -3.4D-01, -4.1D-02, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.972579 2 C px 18 -0.747254 2 C pz + 7 0.742138 1 C px 8 0.569258 1 C py + 31 0.521148 6 C px 14 0.515097 2 C pz + 12 -0.497165 2 C px 39 -0.416139 9 H s + 9 0.391892 1 C pz 47 0.385223 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.260055D-01 + MO Center= -5.3D-02, -4.1D-01, -6.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.361587 6 C pz 17 1.269990 2 C py + 9 1.159641 1 C pz 18 -0.991422 2 C pz + 45 -0.917128 10 C s 8 -0.878767 1 C py + 24 -0.725415 5 H s 35 -0.701344 7 H s + 39 0.688048 9 H s 29 -0.625247 6 C pz + + Vector 39 Occ=0.000000D+00 E= 9.828445D-01 + MO Center= 6.8D-01, -1.1D-01, -8.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.513080 2 C px 32 -1.327276 6 C py + 37 1.078509 8 H s 46 -0.951721 10 C px + 6 0.882158 1 C s 8 0.855482 1 C py + 52 0.787021 12 H s 31 -0.730405 6 C px + 35 -0.671827 7 H s 30 -0.623978 6 C s + + Vector 40 Occ=0.000000D+00 E= 9.898393D-01 + MO Center= -3.4D-01, -6.2D-01, -1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.117149 2 C py 8 -0.932027 1 C py + 45 -0.796737 10 C s 20 -0.784629 3 H s + 22 0.579256 4 H s 4 0.555043 1 C py + 19 0.543808 3 H s 38 0.536062 9 H s + 35 -0.531586 7 H s 7 0.499146 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.026920D+00 + MO Center= 1.6D-01, -6.9D-01, 1.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.716388 7 H s 34 0.677289 7 H s + 18 0.665854 2 C pz 39 0.649520 9 H s + 22 -0.573131 4 H s 8 0.556803 1 C py + 20 0.493494 3 H s 23 0.426849 5 H s + 38 -0.419959 9 H s 19 -0.358744 3 H s + + Vector 42 Occ=0.000000D+00 E= 1.060423D+00 + MO Center= -1.9D-01, 3.1D-01, 1.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.512833 10 C px 52 -1.113667 12 H s + 50 1.087215 11 H s 24 0.959140 5 H s + 42 -0.754914 10 C px 35 -0.680269 7 H s + 8 0.576948 1 C py 32 -0.574302 6 C py + 37 0.525546 8 H s 20 -0.499588 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.079137D+00 + MO Center= -8.5D-02, -3.0D-01, -4.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.995527 3 H s 39 -0.878658 9 H s + 19 -0.689417 3 H s 52 -0.635641 12 H s + 50 0.625467 11 H s 36 -0.549837 8 H s + 46 0.545418 10 C px 38 0.540322 9 H s + 6 -0.515724 1 C s 16 -0.498692 2 C px + + Vector 44 Occ=0.000000D+00 E= 1.088164D+00 + MO Center= -8.0D-01, -4.1D-01, 2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.930829 10 C px 21 -0.837209 4 H s + 23 0.646251 5 H s 22 0.640558 4 H s + 24 -0.610770 5 H s 52 -0.523512 12 H s + 32 -0.510955 6 C py 31 -0.494119 6 C px + 42 -0.474049 10 C px 16 0.463129 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.125440D+00 + MO Center= -6.8D-01, -6.6D-01, 3.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.145695 4 H s 17 1.132845 2 C py + 31 -0.982405 6 C px 45 -0.795628 10 C s + 7 -0.753687 1 C px 6 0.736853 1 C s + 21 0.683450 4 H s 34 -0.671831 7 H s + 3 0.614055 1 C px 35 0.594695 7 H s + + Vector 46 Occ=0.000000D+00 E= 1.143405D+00 + MO Center= 7.3D-01, 6.6D-01, -7.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.499085 10 C py 17 1.461641 2 C py + 50 -0.985567 11 H s 37 0.948940 8 H s + 31 -0.920300 6 C px 52 -0.828691 12 H s + 36 -0.646363 8 H s 43 -0.645865 10 C py + 32 0.537206 6 C py 16 -0.494217 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.180577D+00 + MO Center= 3.6D-01, -3.4D-01, -5.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.755907 2 C py 45 -1.676832 10 C s + 47 1.014076 10 C py 7 0.892467 1 C px + 30 0.884762 6 C s 15 0.761157 2 C s + 16 0.674982 2 C px 13 -0.670504 2 C py + 6 0.573075 1 C s 36 0.546069 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.449924D+00 + MO Center= -5.8D-02, 5.3D-01, -7.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.477808 10 C s 41 -1.277905 10 C s + 17 -1.062800 2 C py 11 -0.899272 2 C s + 15 0.787096 2 C s 16 -0.727536 2 C px + 52 -0.724744 12 H s 30 0.654294 6 C s + 2 -0.622270 1 C s 50 -0.542448 11 H s + + Vector 49 Occ=0.000000D+00 E= 1.491348D+00 + MO Center= 2.2D-02, 8.1D-01, -7.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.912471 2 C px 46 -2.772404 10 C px + 30 -1.979293 6 C s 6 1.489391 1 C s + 50 -0.891638 11 H s 12 -0.760382 2 C px + 51 0.710044 12 H s 8 0.681839 1 C py + 45 0.664976 10 C s 49 -0.659499 11 H s + + Vector 50 Occ=0.000000D+00 E= 1.772267D+00 + MO Center= 6.2D-02, 9.6D-02, -3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.796020 1 C s 45 -2.774882 10 C s + 30 2.085926 6 C s 17 1.551981 2 C py + 2 -1.195692 1 C s 26 -1.139393 6 C s + 41 1.080444 10 C s 47 0.994253 10 C py + 16 0.569331 2 C px 22 -0.500998 4 H s + + Vector 51 Occ=0.000000D+00 E= 1.845735D+00 + MO Center= 4.6D-01, 1.2D-01, 9.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.040685 2 C s 30 -3.255339 6 C s + 45 -3.039770 10 C s 11 -1.641936 2 C s + 26 1.143016 6 C s 16 1.104435 2 C px + 47 0.933380 10 C py 32 -0.844586 6 C py + 17 0.747865 2 C py 41 0.725109 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.052211D+00 + MO Center= -3.6D-01, -6.1D-01, 4.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.472131 1 C s 30 -2.755055 6 C s + 16 2.299404 2 C px 15 -1.969936 2 C s + 2 -1.611963 1 C s 26 1.203492 6 C s + 45 0.849837 10 C s 7 0.834299 1 C px + 11 0.750942 2 C s 46 -0.588151 10 C px center of mass -------------- - x = 0.02844247 y = -0.00448924 z = 0.02717875 + x = 0.02844221 y = -0.00448897 z = 0.02717305 moments of inertia (a.u.) ------------------ - 193.115087288294 -8.323132213396 12.885611944240 - -8.323132213396 212.357736268482 15.654318803439 - 12.885611944240 15.654318803439 375.489873895372 + 193.114882182312 -8.323456547222 12.885050433223 + -8.323456547222 212.356991800923 15.653530311515 + 12.885050433223 15.653530311515 375.489415111451 Multipole analysis of the density --------------------------------- @@ -40069,19 +64453,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.050524 -0.364958 -0.364958 0.679391 - 1 0 1 0 -0.197024 0.532791 0.532791 -1.262605 - 1 0 0 1 0.011461 -0.332398 -0.332398 0.676256 + 1 1 0 0 -0.050510 -0.364947 -0.364947 0.679385 + 1 0 1 0 -0.196862 0.532868 0.532868 -1.262599 + 1 0 0 1 0.011477 -0.332317 -0.332317 0.676111 - 2 2 0 0 -19.011873 -73.993702 -73.993702 128.975530 - 2 1 1 0 0.395469 -2.806503 -2.806503 6.008476 - 2 1 0 1 0.133088 4.105332 4.105332 -8.077576 - 2 0 2 0 -19.956241 -67.002818 -67.002818 114.049395 - 2 0 1 1 -0.394361 4.694272 4.694272 -9.782905 - 2 0 0 2 -20.563066 -17.237015 -17.237015 13.910963 + 2 2 0 0 -19.011747 -73.993467 -73.993467 128.975188 + 2 1 1 0 0.395479 -2.806603 -2.806603 6.008686 + 2 1 0 1 0.133177 4.105198 4.105198 -8.077220 + 2 0 2 0 -19.955898 -67.002610 -67.002610 114.049321 + 2 0 1 1 -0.394524 4.693998 4.693998 -9.782521 + 2 0 0 2 -20.563057 -17.236963 -17.236963 13.910869 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -40102,28 +64547,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.404234 -1.297590 0.279113 0.001598 -0.003519 -0.004893 - 2 C 0.033627 0.185649 0.154929 0.011376 -0.017956 -0.018328 - 3 H -2.794309 -2.300403 -1.495524 -0.002989 -0.000773 0.001366 - 4 H -3.967640 -0.021209 0.643890 0.006526 -0.001985 -0.001024 - 5 H -2.335321 -2.721332 1.770892 0.000034 0.001555 -0.003207 - 6 C 2.348248 -1.367240 -0.033438 0.003570 -0.003703 0.028787 - 7 H 2.467718 -2.794137 1.512520 0.004365 0.007030 0.027872 - 8 H 4.095860 -0.257101 0.018818 0.003632 -0.001912 0.001476 - 9 H 1.742019 -1.580904 -2.145071 -0.040027 0.043267 -0.024732 - 10 C 0.175196 2.650657 -0.259137 0.002289 -0.009657 -0.016011 - 11 H -1.449111 3.830978 -0.016574 0.009202 -0.008904 0.008819 - 12 H 2.003147 3.552644 -0.461499 0.000425 -0.003443 -0.000125 + 1 C -2.404232 -1.297592 0.279098 0.001599 -0.003519 -0.004895 + 2 C 0.033622 0.185655 0.154898 0.011375 -0.017952 -0.018331 + 3 H -2.794312 -2.300415 -1.495529 -0.002988 -0.000772 0.001368 + 4 H -3.967633 -0.021209 0.643886 0.006525 -0.001985 -0.001023 + 5 H -2.335307 -2.721325 1.770895 0.000033 0.001555 -0.003206 + 6 C 2.348244 -1.367243 -0.033439 0.003566 -0.003702 0.028778 + 7 H 2.467711 -2.794115 1.512553 0.004366 0.007029 0.027874 + 8 H 4.095854 -0.257102 0.018810 0.003633 -0.001912 0.001477 + 9 H 1.742009 -1.580907 -2.145063 -0.040025 0.043268 -0.024726 + 10 C 0.175202 2.650658 -0.259117 0.002289 -0.009667 -0.016008 + 11 H -1.449112 3.830971 -0.016583 0.009199 -0.008902 0.008819 + 12 H 2.003154 3.552638 -0.461489 0.000428 -0.003442 -0.000126 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.33279020625747 + neb: final energy -156.33278888665478 neb: running bead 4 NWChem DFT Module @@ -40133,6 +64578,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -40149,9 +64604,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -40180,7 +64635,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -40192,332 +64647,582 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 273.5 - Time prior to 1st pass: 273.5 + Time after variat. SCF: 47.8 + Time prior to 1st pass: 47.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215556 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.952D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149543 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 32.000033313043 + Grid integrated density: 32.000033318613 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2675617630 -2.77D+02 7.16D-04 7.63D-04 274.8 - Grid integrated density: 32.000033322922 + d= 0,ls=0.0,diis 1 -156.2675595036 -2.77D+02 7.16D-04 7.63D-04 47.9 + Grid integrated density: 32.000033328557 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2677329197 -1.71D-04 1.76D-04 2.31D-05 275.1 - Grid integrated density: 32.000033320183 + d= 0,ls=0.0,diis 2 -156.2677306121 -1.71D-04 1.77D-04 2.36D-05 47.9 + Grid integrated density: 32.000033325902 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2677335615 -6.42D-07 8.40D-05 2.62D-05 275.4 - Grid integrated density: 32.000033322437 + d= 0,ls=0.0,diis 3 -156.2677311731 -5.61D-07 8.54D-05 2.73D-05 47.9 + Grid integrated density: 32.000033328078 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2677368399 -3.28D-06 2.29D-05 6.97D-07 275.7 - Grid integrated density: 32.000033324674 + d= 0,ls=0.0,diis 4 -156.2677345865 -3.41D-06 2.29D-05 6.85D-07 48.0 + Grid integrated density: 32.000033330369 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2677369316 -9.18D-08 7.12D-06 1.57D-07 276.0 - Grid integrated density: 32.000033323786 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2677369507 -1.91D-08 2.49D-06 1.39D-08 276.3 - Grid integrated density: 32.000033324026 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2677369528 -2.06D-09 1.49D-06 1.11D-09 276.6 + d= 0,ls=0.0,diis 5 -156.2677346757 -8.92D-08 7.23D-06 1.64D-07 48.0 - Total DFT energy = -156.267736952786 - One electron energy = -447.714507587835 - Coulomb energy = 195.085729864938 - Exchange-Corr. energy = -24.559048077166 - Nuclear repulsion energy = 120.920088847277 + Total DFT energy = -156.267734675714 + One electron energy = -447.714790359208 + Coulomb energy = 195.085874299400 + Exchange-Corr. energy = -24.559037222771 + Nuclear repulsion energy = 120.920218606865 - Numeric. integr. density = 32.000033324026 + Numeric. integr. density = 32.000033330369 - Total iterative time = 3.1s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008338D+01 + Vector 1 Occ=2.000000D+00 E=-1.013690D+01 + MO Center= 3.8D-02, 6.6D-02, 7.7D-02, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.984353 2 C s 11 0.112521 2 C s + 15 -0.102323 2 C s 25 -0.058589 6 C s + 45 0.032271 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.013329D+01 + MO Center= 1.3D+00, -7.2D-01, 7.1D-02, r^2= 3.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.984228 6 C s 26 0.110024 6 C s + 30 -0.082842 6 C s 10 0.058677 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011744D+01 + MO Center= -1.3D+00, -7.1D-01, 1.5D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985998 1 C s 2 0.112589 1 C s + 6 -0.095036 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008339D+01 MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985486 10 C s + 40 0.985486 10 C s 41 0.107209 10 C s + 45 -0.082767 10 C s - Vector 5 Occ=2.000000D+00 E=-8.288365D-01 + Vector 5 Occ=2.000000D+00 E=-8.288398D-01 MO Center= 1.5D-01, -5.0D-02, -2.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.392257 2 C s 30 0.231097 6 C s - 6 0.189813 1 C s 10 -0.169242 2 C s - 11 0.166299 2 C s 45 0.151505 10 C s + 15 0.392259 2 C s 30 0.231087 6 C s + 6 0.189815 1 C s 10 -0.169242 2 C s + 11 0.166297 2 C s 45 0.151508 10 C s + 25 -0.107569 6 C s 26 0.107030 6 C s + 41 0.100458 10 C s 40 -0.091249 10 C s - Vector 6 Occ=2.000000D+00 E=-6.989007D-01 + Vector 6 Occ=2.000000D+00 E=-6.989028D-01 MO Center= -6.5D-01, -5.4D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.560729 1 C s 30 -0.280885 6 C s - 1 -0.183876 1 C s 2 0.174083 1 C s - 12 -0.153442 2 C px + 6 0.560735 1 C s 30 -0.280856 6 C s + 1 -0.183878 1 C s 2 0.174086 1 C s + 12 -0.153438 2 C px 21 0.110252 4 H s + 19 0.105840 3 H s 23 0.105505 5 H s + 45 -0.104936 10 C s 25 0.095660 6 C s - Vector 7 Occ=2.000000D+00 E=-6.700663D-01 - MO Center= 4.0D-01, 4.2D-01, -6.6D-03, r^2= 2.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.700679D-01 + MO Center= 4.0D-01, 4.2D-01, -6.7D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.415135 10 C s 30 0.391503 6 C s - 13 -0.205010 2 C py 41 -0.170634 10 C s - 40 0.165030 10 C s + 45 -0.415132 10 C s 30 0.391515 6 C s + 13 -0.205009 2 C py 41 -0.170634 10 C s + 40 0.165029 10 C s 25 -0.130928 6 C s + 26 0.128311 6 C s 49 -0.106110 11 H s + 34 0.088553 7 H s 51 -0.088138 12 H s - Vector 8 Occ=2.000000D+00 E=-5.244971D-01 + Vector 8 Occ=2.000000D+00 E=-5.244970D-01 MO Center= 4.2D-01, 2.5D-02, 7.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.466257 2 C s 30 -0.286438 6 C s - 45 -0.265406 10 C s 27 -0.180701 6 C px - 6 -0.177963 1 C s 43 -0.156304 10 C py + 15 0.466256 2 C s 30 -0.286455 6 C s + 45 -0.265397 10 C s 27 -0.180691 6 C px + 6 -0.177964 1 C s 43 -0.156305 10 C py + 3 0.138229 1 C px 36 -0.126605 8 H s + 10 -0.114118 2 C s 34 -0.112151 7 H s - Vector 9 Occ=2.000000D+00 E=-4.704395D-01 - MO Center= 1.2D-01, -2.5D-01, -5.2D-04, r^2= 3.1D+00 + Vector 9 Occ=2.000000D+00 E=-4.704420D-01 + MO Center= 1.2D-01, -2.5D-01, -5.5D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.173860 6 C pz 42 0.169591 10 C px - 12 0.166756 2 C px + 29 -0.173863 6 C pz 42 0.169593 10 C px + 12 0.166749 2 C px 34 -0.146677 7 H s + 4 -0.143054 1 C py 28 0.140133 6 C py + 16 0.136786 2 C px 33 -0.135377 6 C pz + 19 0.124113 3 H s 3 -0.122881 1 C px - Vector 10 Occ=2.000000D+00 E=-4.482565D-01 + Vector 10 Occ=2.000000D+00 E=-4.482566D-01 MO Center= 4.2D-02, 1.9D-01, 5.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222729 10 C py 13 0.214665 2 C py - 27 0.196051 6 C px 45 -0.194301 10 C s - 17 0.170142 2 C py 4 0.157605 1 C py - 3 -0.153136 1 C px + 43 -0.222737 10 C py 13 0.214674 2 C py + 27 0.196041 6 C px 45 -0.194302 10 C s + 17 0.170151 2 C py 4 0.157586 1 C py + 3 -0.153160 1 C px 36 0.140543 8 H s + 21 0.137053 4 H s 31 0.125162 6 C px - Vector 11 Occ=2.000000D+00 E=-4.286145D-01 + Vector 11 Occ=2.000000D+00 E=-4.286185D-01 MO Center= -4.8D-01, -1.5D-01, 1.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.260312 1 C pz 9 0.199566 1 C pz - 42 0.171423 10 C px 23 0.159657 5 H s + 5 0.260299 1 C pz 9 0.199557 1 C pz + 42 0.171444 10 C px 23 0.159658 5 H s + 24 0.135811 5 H s 49 -0.131037 11 H s + 19 -0.125007 3 H s 14 0.122802 2 C pz + 12 0.121310 2 C px 39 -0.118522 9 H s - Vector 12 Occ=2.000000D+00 E=-3.885825D-01 + Vector 12 Occ=2.000000D+00 E=-3.885872D-01 MO Center= -4.0D-01, -2.9D-01, -8.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.213677 1 C pz 43 0.182296 10 C py - 29 -0.179568 6 C pz 19 -0.177826 3 H s - 9 0.173691 1 C pz 20 -0.165703 3 H s - 33 -0.161350 6 C pz 4 0.159348 1 C py - 13 -0.156609 2 C py + 5 0.213698 1 C pz 43 0.182280 10 C py + 29 -0.179566 6 C pz 19 -0.177836 3 H s + 9 0.173706 1 C pz 20 -0.165711 3 H s + 33 -0.161350 6 C pz 4 0.159346 1 C py + 13 -0.156586 2 C py 21 0.136523 4 H s - Vector 13 Occ=2.000000D+00 E=-3.726598D-01 + Vector 13 Occ=2.000000D+00 E=-3.726605D-01 MO Center= -3.1D-01, -6.7D-02, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.238541 1 C py 42 0.207956 10 C px - 8 0.191525 1 C py 21 0.170310 4 H s - 23 -0.167646 5 H s 24 -0.160921 5 H s - 22 0.155778 4 H s 27 -0.152498 6 C px + 4 0.238560 1 C py 42 0.207982 10 C px + 8 0.191540 1 C py 21 0.170290 4 H s + 23 -0.167658 5 H s 24 -0.160935 5 H s + 22 0.155754 4 H s 27 -0.152467 6 C px + 51 0.147231 12 H s 46 0.142800 10 C px - Vector 14 Occ=2.000000D+00 E=-3.519292D-01 - MO Center= 2.3D-01, -6.7D-02, 6.3D-02, r^2= 3.3D+00 + Vector 14 Occ=2.000000D+00 E=-3.519303D-01 + MO Center= 2.3D-01, -6.8D-02, 6.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.250842 1 C px 12 -0.207449 2 C px - 7 0.194933 1 C px 37 0.189028 8 H s - 27 0.186287 6 C px 36 0.163300 8 H s - 52 0.157252 12 H s + 3 0.250858 1 C px 12 -0.207455 2 C px + 7 0.194945 1 C px 37 0.189052 8 H s + 27 0.186313 6 C px 36 0.163327 8 H s + 52 0.157222 12 H s 13 -0.147628 2 C py + 42 0.145298 10 C px 31 0.144162 6 C px - Vector 15 Occ=2.000000D+00 E=-3.281564D-01 + Vector 15 Occ=2.000000D+00 E=-3.281534D-01 MO Center= 3.4D-01, -1.6D-01, -5.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.254774 6 C py 32 0.198823 6 C py - 12 0.190840 2 C px 39 -0.191763 9 H s - 14 0.170819 2 C pz + 28 0.254781 6 C py 32 0.198835 6 C py + 12 0.190846 2 C px 39 -0.191772 9 H s + 14 0.170823 2 C pz 18 0.147376 2 C pz + 35 -0.146501 7 H s 16 0.145088 2 C px + 5 -0.128190 1 C pz 50 0.127621 11 H s - Vector 16 Occ=2.000000D+00 E=-2.019104D-01 + Vector 16 Occ=2.000000D+00 E=-2.019129D-01 MO Center= 3.4D-01, 4.6D-01, -2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.391911 10 C pz 44 0.340143 10 C pz - 18 0.274494 2 C pz 33 -0.235779 6 C pz - 14 0.222158 2 C pz 39 0.222204 9 H s - 29 -0.188517 6 C pz + 48 0.391914 10 C pz 44 0.340148 10 C pz + 18 0.274488 2 C pz 33 -0.235775 6 C pz + 14 0.222152 2 C pz 39 0.222209 9 H s + 29 -0.188514 6 C pz 32 -0.141489 6 C py + 28 -0.136219 6 C py 30 0.114211 6 C s - Vector 17 Occ=0.000000D+00 E= 3.197745D-02 + Vector 17 Occ=0.000000D+00 E= 3.197978D-02 MO Center= 5.3D-01, -4.4D-01, -6.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.071424 9 H s 30 -0.578249 6 C s - 18 0.436358 2 C pz 20 0.421082 3 H s - 33 0.376414 6 C pz 6 -0.292722 1 C s - 48 -0.266090 10 C pz 14 0.232746 2 C pz - 35 0.231593 7 H s 32 0.224439 6 C py + 39 1.071763 9 H s 30 -0.578867 6 C s + 18 0.435854 2 C pz 20 0.420891 3 H s + 33 0.376715 6 C pz 6 -0.292742 1 C s + 48 -0.265588 10 C pz 14 0.232460 2 C pz + 35 0.231942 7 H s 32 0.224643 6 C py - Vector 18 Occ=0.000000D+00 E= 3.751583D-02 + Vector 18 Occ=0.000000D+00 E= 3.751020D-02 MO Center= 3.4D-01, 1.4D-01, -1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.629848 6 C s 18 0.545336 2 C pz - 48 -0.524010 10 C pz 35 -0.371076 7 H s - 39 -0.319320 9 H s 33 -0.313119 6 C pz - 14 0.304783 2 C pz 45 0.295407 10 C s - 44 -0.280273 10 C pz 20 0.228460 3 H s + 30 0.629310 6 C s 18 0.545763 2 C pz + 48 -0.524272 10 C pz 35 -0.370835 7 H s + 39 -0.318283 9 H s 33 -0.312762 6 C pz + 14 0.305005 2 C pz 45 0.295356 10 C s + 44 -0.280384 10 C pz 20 0.228868 3 H s - Vector 19 Occ=0.000000D+00 E= 1.333462D-01 + Vector 19 Occ=0.000000D+00 E= 1.333465D-01 MO Center= -9.1D-02, 1.9D-02, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.400853 1 C s 22 -0.905807 4 H s - 37 -0.875720 8 H s 52 -0.695643 12 H s - 24 -0.665874 5 H s 45 0.606578 10 C s - 30 0.585570 6 C s 31 0.521905 6 C px - 47 0.495907 10 C py 20 -0.477856 3 H s + 6 1.400879 1 C s 22 -0.905816 4 H s + 37 -0.875719 8 H s 52 -0.695658 12 H s + 24 -0.665894 5 H s 45 0.606584 10 C s + 30 0.585517 6 C s 31 0.521914 6 C px + 47 0.495898 10 C py 20 -0.477868 3 H s - Vector 20 Occ=0.000000D+00 E= 1.618686D-01 + Vector 20 Occ=0.000000D+00 E= 1.618685D-01 MO Center= 5.2D-01, -8.8D-01, 4.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.181656 7 H s 24 0.911181 5 H s - 37 -0.789241 8 H s 33 -0.721763 6 C pz - 32 0.702991 6 C py 8 0.678249 1 C py - 39 -0.447065 9 H s 22 -0.343477 4 H s - 52 -0.318670 12 H s 9 -0.293880 1 C pz + 35 1.181513 7 H s 24 0.911456 5 H s + 37 -0.789221 8 H s 33 -0.721722 6 C pz + 32 0.702966 6 C py 8 0.678364 1 C py + 39 -0.447083 9 H s 22 -0.343590 4 H s + 52 -0.318537 12 H s 9 -0.293955 1 C pz - Vector 21 Occ=0.000000D+00 E= 1.700606D-01 + Vector 21 Occ=0.000000D+00 E= 1.700605D-01 MO Center= -6.9D-01, 3.4D-01, 2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.027167 4 H s 50 0.903655 11 H s - 7 0.807559 1 C px 24 -0.803242 5 H s - 52 -0.802441 12 H s 46 0.737352 10 C px - 8 -0.470666 1 C py 31 0.341205 6 C px - 16 0.285475 2 C px 37 -0.271586 8 H s + 22 1.027130 4 H s 50 0.903709 11 H s + 7 0.807608 1 C px 24 -0.803032 5 H s + 52 -0.802491 12 H s 46 0.737391 10 C px + 8 -0.470521 1 C py 31 0.341249 6 C px + 16 0.285511 2 C px 37 -0.271742 8 H s - Vector 22 Occ=0.000000D+00 E= 1.806295D-01 - MO Center= -1.4D-01, -7.9D-01, 6.2D-02, r^2= 5.8D+00 + Vector 22 Occ=0.000000D+00 E= 1.806278D-01 + MO Center= -1.4D-01, -7.9D-01, 6.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.701881 1 C s 20 -1.096914 3 H s - 30 -1.061268 6 C s 35 0.933364 7 H s - 24 -0.725656 5 H s 37 0.668031 8 H s - 33 -0.493401 6 C pz 22 -0.474278 4 H s - 45 -0.424968 10 C s 52 0.418188 12 H s + 6 1.701863 1 C s 20 -1.096979 3 H s + 30 -1.061156 6 C s 35 0.933430 7 H s + 24 -0.725502 5 H s 37 0.667915 8 H s + 33 -0.493462 6 C pz 22 -0.474235 4 H s + 45 -0.425036 10 C s 52 0.418242 12 H s - Vector 23 Occ=0.000000D+00 E= 2.020404D-01 - MO Center= 5.7D-01, 4.6D-01, -3.5D-03, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 2.020423D-01 + MO Center= 5.7D-01, 4.6D-01, -3.4D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.462131 6 C s 45 -1.425256 10 C s - 37 -0.929523 8 H s 50 0.927907 11 H s - 52 0.928374 12 H s 35 -0.685631 7 H s - 20 -0.662348 3 H s 15 -0.600225 2 C s - 17 0.482551 2 C py 9 -0.460216 1 C pz + 30 1.462220 6 C s 45 -1.425009 10 C s + 37 -0.929552 8 H s 50 0.927745 11 H s + 52 0.928241 12 H s 35 -0.685749 7 H s + 20 -0.662520 3 H s 15 -0.600325 2 C s + 17 0.482536 2 C py 9 -0.460406 1 C pz - Vector 24 Occ=0.000000D+00 E= 2.093413D-01 + Vector 24 Occ=0.000000D+00 E= 2.093419D-01 MO Center= -9.9D-01, -2.8D-01, -1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.273318 3 H s 45 -1.166848 10 C s - 9 1.159311 1 C pz 24 -0.832157 5 H s - 22 -0.812871 4 H s 50 0.627812 11 H s - 52 0.612708 12 H s 15 0.435679 2 C s - 18 -0.409015 2 C pz 5 0.308202 1 C pz + 20 1.273149 3 H s 45 -1.167176 10 C s + 9 1.159206 1 C pz 24 -0.832145 5 H s + 22 -0.812831 4 H s 50 0.627981 11 H s + 52 0.612940 12 H s 15 0.435597 2 C s + 18 -0.408997 2 C pz 5 0.308176 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.423825D-01 + Vector 25 Occ=0.000000D+00 E= 2.423831D-01 MO Center= -8.3D-02, 3.1D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.039905 11 H s 22 0.950189 4 H s - 37 -0.860950 8 H s 8 -0.843885 1 C py - 32 0.797591 6 C py 35 0.754431 7 H s - 24 -0.744252 5 H s 52 0.747172 12 H s - 46 -0.738921 10 C px 6 -0.509970 1 C s + 50 -1.039926 11 H s 22 0.950233 4 H s + 37 -0.860949 8 H s 8 -0.843913 1 C py + 32 0.797571 6 C py 35 0.754425 7 H s + 24 -0.744172 5 H s 52 0.747155 12 H s + 46 -0.738909 10 C px 6 -0.510103 1 C s - Vector 26 Occ=0.000000D+00 E= 2.582737D-01 + Vector 26 Occ=0.000000D+00 E= 2.582736D-01 MO Center= -3.2D-01, -3.2D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.898219 2 C s 6 -1.215972 1 C s - 7 -1.082045 1 C px 31 0.996840 6 C px - 30 -0.874270 6 C s 45 -0.762374 10 C s - 17 -0.680649 2 C py 8 -0.599762 1 C py - 50 0.533560 11 H s 46 0.356210 10 C px + 15 2.898198 2 C s 6 -1.215906 1 C s + 7 -1.082030 1 C px 31 0.996821 6 C px + 30 -0.874328 6 C s 45 -0.762422 10 C s + 17 -0.680632 2 C py 8 -0.599720 1 C py + 50 0.533649 11 H s 46 0.356240 10 C px - Vector 27 Occ=0.000000D+00 E= 3.509796D-01 + Vector 27 Occ=0.000000D+00 E= 3.509814D-01 MO Center= 3.8D-01, 1.1D-01, -1.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.447631 2 C px 30 -1.575610 6 C s - 46 -1.408726 10 C px 31 1.168641 6 C px - 52 1.108659 12 H s 32 -1.094136 6 C py - 6 1.054110 1 C s 15 1.028455 2 C s - 50 -1.002934 11 H s 7 0.873729 1 C px + 16 2.447617 2 C px 30 -1.575555 6 C s + 46 -1.408769 10 C px 31 1.168599 6 C px + 52 1.108696 12 H s 32 -1.094109 6 C py + 6 1.054128 1 C s 15 1.028331 2 C s + 50 -1.003004 11 H s 7 0.873746 1 C px - Vector 28 Occ=0.000000D+00 E= 4.210048D-01 + Vector 28 Occ=0.000000D+00 E= 4.210083D-01 MO Center= 1.4D-01, 1.0D+00, -1.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.011854 2 C py 45 -2.829507 10 C s - 47 2.640287 10 C py 15 2.075939 2 C s - 31 -1.047877 6 C px 7 0.763021 1 C px - 37 0.707737 8 H s 18 -0.612762 2 C pz - 48 -0.581467 10 C pz 30 0.553233 6 C s + 17 3.011876 2 C py 45 -2.829519 10 C s + 47 2.640332 10 C py 15 2.075974 2 C s + 31 -1.047857 6 C px 7 0.763050 1 C px + 37 0.707727 8 H s 18 -0.612693 2 C pz + 48 -0.581393 10 C pz 30 0.553206 6 C s - Vector 29 Occ=0.000000D+00 E= 6.475209D-01 + Vector 29 Occ=0.000000D+00 E= 6.475220D-01 MO Center= -1.1D-01, -5.9D-01, 9.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.620097 6 C px 8 0.576140 1 C py - 27 -0.491065 6 C px 7 -0.416027 1 C px - 3 0.399159 1 C px 21 -0.373480 4 H s - 4 -0.340558 1 C py 43 0.333649 10 C py - 23 0.305817 5 H s 36 -0.300605 8 H s + 31 0.620066 6 C px 8 0.576174 1 C py + 27 -0.491056 6 C px 7 -0.416003 1 C px + 3 0.399156 1 C px 21 -0.373478 4 H s + 4 -0.340571 1 C py 43 0.333652 10 C py + 23 0.305813 5 H s 36 -0.300602 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.758261D-01 + MO Center= -6.1D-01, -2.5D-01, -4.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.759687 1 C px 46 -0.584806 10 C px + 32 -0.553328 6 C py 8 0.539125 1 C py + 17 0.529218 2 C py 3 -0.525529 1 C px + 9 -0.488648 1 C pz 4 -0.401650 1 C py + 15 -0.394643 2 C s 6 0.388878 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.205535D-01 + MO Center= -1.1D-01, -1.7D-01, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.739822 1 C px 17 0.675068 2 C py + 15 -0.548780 2 C s 9 0.508855 1 C pz + 31 -0.508027 6 C px 28 -0.418530 6 C py + 3 -0.411540 1 C px 44 -0.397267 10 C pz + 14 -0.375694 2 C pz 8 0.366611 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.380172D-01 + MO Center= 3.0D-01, -3.4D-01, 5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.729244 6 C px 9 0.657740 1 C pz + 32 -0.490143 6 C py 17 -0.463347 2 C py + 28 0.444458 6 C py 27 -0.416305 6 C px + 14 -0.412645 2 C pz 5 -0.393034 1 C pz + 39 0.331586 9 H s 45 0.322051 10 C s + + Vector 33 Occ=0.000000D+00 E= 7.863853D-01 + MO Center= 5.2D-01, 3.1D-01, -5.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.853592 2 C pz 17 0.784549 2 C py + 48 -0.786474 10 C pz 39 0.766791 9 H s + 38 -0.633951 9 H s 44 0.530570 10 C pz + 14 -0.506335 2 C pz 46 0.507955 10 C px + 8 -0.481807 1 C py 30 0.340622 6 C s + + Vector 34 Occ=0.000000D+00 E= 7.938784D-01 + MO Center= -7.4D-02, 3.9D-01, 3.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.807813 2 C py 44 -0.759107 10 C pz + 9 -0.680055 1 C pz 48 0.625524 10 C pz + 8 -0.618541 1 C py 45 -0.490827 10 C s + 19 -0.357322 3 H s 5 0.309347 1 C pz + 32 -0.306947 6 C py 4 0.302389 1 C py + + Vector 35 Occ=0.000000D+00 E= 8.027791D-01 + MO Center= 9.5D-01, -3.0D-01, 1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.268373 6 C pz 17 -0.897177 2 C py + 29 -0.834705 6 C pz 45 0.700468 10 C s + 39 0.644226 9 H s 31 0.628136 6 C px + 43 -0.411463 10 C py 7 -0.364548 1 C px + 34 -0.313856 7 H s 47 0.300493 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.537693D-01 + MO Center= -1.1D-01, 2.6D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.274189 2 C px 31 0.791516 6 C px + 12 -0.652500 2 C px 7 0.621453 1 C px + 49 0.512861 11 H s 17 -0.482452 2 C py + 30 -0.456034 6 C s 8 0.395048 1 C py + 47 -0.354788 10 C py 32 -0.348450 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.670115D-01 + MO Center= 4.7D-02, 6.5D-01, -1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.807582 2 C px 47 0.666223 10 C py + 51 -0.582983 12 H s 7 0.561734 1 C px + 13 -0.502285 2 C py 8 0.486586 1 C py + 43 -0.456957 10 C py 12 -0.409174 2 C px + 17 0.378238 2 C py 33 -0.371176 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.097517D-01 + MO Center= -1.6D-01, -4.7D-01, -3.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.183728 2 C py 9 1.130989 1 C pz + 18 -1.013081 2 C pz 45 -0.886814 10 C s + 33 0.875007 6 C pz 8 -0.867318 1 C py + 16 -0.812849 2 C px 24 -0.722718 5 H s + 30 0.683991 6 C s 35 -0.673640 7 H s + + Vector 39 Occ=0.000000D+00 E= 9.727839D-01 + MO Center= 7.4D-01, -1.3D-01, -1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.112409 6 C py 16 1.024524 2 C px + 17 0.983869 2 C py 37 0.974393 8 H s + 6 0.848865 1 C s 45 -0.840412 10 C s + 46 -0.808182 10 C px 52 0.657424 12 H s + 39 -0.599148 9 H s 35 -0.587427 7 H s + + Vector 40 Occ=0.000000D+00 E= 9.917223D-01 + MO Center= -5.1D-01, -5.0D-01, -1.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.395868 1 C py 22 -0.905978 4 H s + 16 0.840762 2 C px 20 0.831672 3 H s + 30 -0.744171 6 C s 4 -0.648948 1 C py + 32 -0.650151 6 C py 17 -0.640039 2 C py + 7 -0.592472 1 C px 19 -0.496720 3 H s + + Vector 41 Occ=0.000000D+00 E= 1.020589D+00 + MO Center= 3.0D-01, -5.1D-01, 2.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.020324 7 H s 32 0.774060 6 C py + 18 -0.700127 2 C pz 34 -0.688113 7 H s + 16 -0.648079 2 C px 46 0.566806 10 C px + 20 0.533264 3 H s 9 0.514338 1 C pz + 6 -0.508113 1 C s 17 -0.494743 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.060088D+00 + MO Center= -5.9D-01, -2.8D-01, 1.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.268323 10 C px 24 1.123912 5 H s + 50 0.916176 11 H s 52 -0.818326 12 H s + 20 -0.768372 3 H s 23 -0.623183 5 H s + 42 -0.604108 10 C px 35 -0.600191 7 H s + 9 -0.560858 1 C pz 19 0.550682 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.076543D+00 + MO Center= -1.6D-01, 4.4D-01, -2.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.120968 10 C px 52 -1.113611 12 H s + 50 0.906828 11 H s 20 0.865092 3 H s + 42 -0.632645 10 C px 19 -0.590307 3 H s + 37 0.507997 8 H s 39 -0.507873 9 H s + 51 0.507471 12 H s 49 -0.399845 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.091600D+00 + MO Center= -1.0D+00, -3.5D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.912843 4 H s 46 -0.894258 10 C px + 22 -0.742072 4 H s 23 -0.595551 5 H s + 32 0.555352 6 C py 24 0.454822 5 H s + 8 -0.430914 1 C py 16 -0.432119 2 C px + 31 0.420512 6 C px 42 0.421803 10 C px + + Vector 45 Occ=0.000000D+00 E= 1.129701D+00 + MO Center= -1.7D-01, -8.3D-01, 3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.295729 6 C px 17 -1.095018 2 C py + 22 0.905900 4 H s 37 -0.774065 8 H s + 7 0.753068 1 C px 16 0.739322 2 C px + 35 -0.711514 7 H s 34 0.682869 7 H s + 45 0.650619 10 C s 6 -0.579951 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.139050D+00 + MO Center= 5.1D-01, 5.3D-01, -1.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.319081 10 C py 50 -0.957376 11 H s + 17 0.870780 2 C py 37 0.791735 8 H s + 52 -0.770979 12 H s 32 0.721794 6 C py + 36 -0.719412 8 H s 22 0.622465 4 H s + 43 -0.625219 10 C py 16 -0.550636 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.183525D+00 + MO Center= 4.6D-01, -1.1D-01, 6.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.099109 2 C py 45 -1.840503 10 C s + 47 1.152046 10 C py 15 0.904895 2 C s + 6 0.893426 1 C s 16 0.829883 2 C px + 32 -0.730871 6 C py 13 -0.720192 2 C py + 30 0.712822 6 C s 7 0.678396 1 C px + + Vector 48 Occ=0.000000D+00 E= 1.468423D+00 + MO Center= -1.3D-01, 4.2D-01, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.660294 2 C px 46 -1.747005 10 C px + 45 -1.721903 10 C s 30 -1.707302 6 C s + 41 0.833326 10 C s 52 0.817669 12 H s + 17 0.738744 2 C py 11 0.732122 2 C s + 2 0.631738 1 C s 7 0.614708 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.505264D+00 + MO Center= 7.1D-03, 8.8D-01, -1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.744356 2 C px 45 2.412052 10 C s + 46 -1.944641 10 C px 6 1.574151 1 C s + 30 -1.458715 6 C s 41 -1.177821 10 C s + 17 -1.107098 2 C py 50 -1.030671 11 H s + 51 0.529330 12 H s 12 -0.521909 2 C px + + Vector 50 Occ=0.000000D+00 E= 1.725336D+00 + MO Center= 7.7D-01, -3.2D-01, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.611371 6 C s 15 -1.978576 2 C s + 6 1.840365 1 C s 26 -1.694632 6 C s + 17 0.986310 2 C py 45 -0.985266 10 C s + 32 0.750098 6 C py 2 -0.718492 1 C s + 37 -0.677538 8 H s 41 0.562214 10 C s + + Vector 51 Occ=0.000000D+00 E= 1.842083D+00 + MO Center= -9.1D-02, 1.4D-01, -3.5D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.438222 2 C s 45 -3.419299 10 C s + 6 2.706013 1 C s 30 -2.251781 6 C s + 16 2.011184 2 C px 17 1.281709 2 C py + 11 -1.222592 2 C s 2 -1.143764 1 C s + 47 1.149287 10 C py 41 1.019236 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.073080D+00 + MO Center= -3.9D-01, -3.9D-01, -5.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.068642 1 C s 15 -3.721922 2 C s + 45 1.636836 10 C s 2 -1.463642 1 C s + 11 1.361831 2 C s 16 1.286078 2 C px + 30 -1.047562 6 C s 7 0.786268 1 C px + 26 0.771843 6 C s 47 -0.690255 10 C py center of mass -------------- - x = 0.05093554 y = -0.03914256 z = 0.02971605 + x = 0.05093649 y = -0.03914422 z = 0.02970475 moments of inertia (a.u.) ------------------ - 191.618908375501 -11.206297293377 7.645430353770 - -11.206297293377 214.222365060967 26.030119099429 - 7.645430353770 26.030119099429 370.459101195847 + 191.619324357849 -11.206260917273 7.645226395710 + -11.206260917273 214.221102733654 26.028959672042 + 7.645226395710 26.028959672042 370.459409405751 Multipole analysis of the density --------------------------------- @@ -40526,19 +65231,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.087756 -0.670373 -0.670373 1.252990 - 1 0 1 0 -0.248181 0.949062 0.949062 -2.146305 - 1 0 0 1 0.063383 -0.338789 -0.338789 0.740961 + 1 1 0 0 -0.087758 -0.670386 -0.670386 1.253014 + 1 0 1 0 -0.248202 0.949073 0.949073 -2.146347 + 1 0 0 1 0.063508 -0.338582 -0.338582 0.740672 - 2 2 0 0 -19.134591 -73.563276 -73.563276 127.991961 - 2 1 1 0 0.559680 -3.820813 -3.820813 8.201305 - 2 1 0 1 0.300302 2.571522 2.571522 -4.842741 - 2 0 2 0 -20.488908 -65.845340 -65.845340 111.201772 - 2 0 1 1 -0.579540 7.808560 7.808560 -16.196661 - 2 0 0 2 -20.594099 -18.213334 -18.213334 15.832569 + 2 2 0 0 -19.134468 -73.562966 -73.562966 127.991464 + 2 1 1 0 0.559587 -3.820887 -3.820887 8.201361 + 2 1 0 1 0.300438 2.571480 2.571480 -4.842522 + 2 0 2 0 -20.488901 -65.845489 -65.845489 111.202077 + 2 0 1 1 -0.579690 7.808219 7.808219 -16.196127 + 2 0 0 2 -20.594174 -18.213224 -18.213224 15.832273 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -40559,28 +65325,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.380487 -1.347100 0.292099 0.001918 -0.004464 -0.005105 - 2 C 0.065375 0.130389 0.145589 0.021474 -0.031652 -0.025067 - 3 H -2.824176 -2.263934 -1.509381 -0.001955 0.000375 0.002223 - 4 H -3.913845 -0.067256 0.746513 0.007015 -0.002599 -0.001313 - 5 H -2.296719 -2.829997 1.721470 -0.000932 0.001338 -0.003495 - 6 C 2.378400 -1.374121 0.135000 0.002801 -0.001934 0.050746 - 7 H 2.445843 -2.855151 1.638453 0.004740 0.006994 0.032045 - 8 H 4.123781 -0.272369 0.202009 0.003983 -0.001868 0.001709 - 9 H 1.447516 -1.066806 -2.264460 -0.056046 0.059266 -0.041483 - 10 C 0.204270 2.585568 -0.418279 0.003788 -0.011520 -0.022349 - 11 H -1.385161 3.784711 -0.112045 0.012336 -0.009718 0.011952 - 12 H 2.050407 3.456078 -0.608050 0.000876 -0.004217 0.000138 + 1 C -2.380484 -1.347100 0.292082 0.001917 -0.004464 -0.005108 + 2 C 0.065370 0.130389 0.145539 0.021470 -0.031646 -0.025077 + 3 H -2.824179 -2.263949 -1.509387 -0.001953 0.000376 0.002224 + 4 H -3.913834 -0.067256 0.746506 0.007016 -0.002600 -0.001312 + 5 H -2.296702 -2.829988 1.721476 -0.000932 0.001336 -0.003492 + 6 C 2.378396 -1.374141 0.134981 0.002798 -0.001938 0.050727 + 7 H 2.445836 -2.855123 1.638501 0.004741 0.006993 0.032052 + 8 H 4.123772 -0.272366 0.201996 0.003985 -0.001866 0.001711 + 9 H 1.447494 -1.066794 -2.264427 -0.056044 0.059267 -0.041472 + 10 C 0.204281 2.585580 -0.418251 0.003791 -0.011514 -0.022341 + 11 H -1.385157 3.784693 -0.112059 0.012340 -0.009723 0.011951 + 12 H 2.050410 3.456066 -0.608038 0.000871 -0.004221 0.000137 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.26773695278592 + neb: final energy -156.26773467571417 neb: running bead 5 NWChem DFT Module @@ -40590,6 +65356,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -40606,9 +65382,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -40637,7 +65413,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -40649,316 +65425,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 277.3 - Time prior to 1st pass: 277.3 + Time after variat. SCF: 48.3 + Time prior to 1st pass: 48.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215556 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.954D+05 #integrals = 8.863D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149543 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2014064502 -2.77D+02 4.56D-04 3.39D-04 277.8 - d= 0,ls=0.0,diis 2 -156.2014704075 -6.40D-05 1.64D-04 9.39D-06 278.1 - d= 0,ls=0.0,diis 3 -156.2014695772 8.30D-07 1.20D-04 1.94D-05 278.4 - d= 0,ls=0.0,diis 4 -156.2014718823 -2.31D-06 4.09D-05 6.06D-06 278.7 - d= 0,ls=0.0,diis 5 -156.2014727762 -8.94D-07 1.22D-05 7.35D-08 279.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2014727885 -1.23D-08 4.58D-06 3.80D-08 279.3 - d= 0,ls=0.0,diis 7 -156.2014727949 -6.36D-09 3.81D-06 3.54D-09 279.6 + d= 0,ls=0.0,diis 1 -156.2014078821 -2.77D+02 4.50D-04 3.41D-04 48.3 + d= 0,ls=0.0,diis 2 -156.2014720808 -6.42D-05 1.39D-04 8.00D-06 48.4 + d= 0,ls=0.0,diis 3 -156.2014730530 -9.72D-07 6.91D-05 7.49D-06 48.4 + d= 0,ls=0.0,diis 4 -156.2014739227 -8.70D-07 3.11D-05 2.34D-06 48.5 + d= 0,ls=0.0,diis 5 -156.2014742302 -3.08D-07 1.62D-05 1.88D-07 48.5 + d= 0,ls=0.0,diis 6 -156.2014742648 -3.45D-08 4.56D-06 4.33D-08 48.5 - Total DFT energy = -156.201472794886 - One electron energy = -446.859136695546 - Coulomb energy = 194.630681486479 - Exchange-Corr. energy = -24.533108543449 - Nuclear repulsion energy = 120.560090957630 + Total DFT energy = -156.201474264783 + One electron energy = -446.859836450554 + Coulomb energy = 194.631172448097 + Exchange-Corr. energy = -24.533137211202 + Nuclear repulsion energy = 120.560326948877 - Numeric. integr. density = 31.999986186053 + Numeric. integr. density = 31.999986181389 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008314D+01 + Vector 1 Occ=2.000000D+00 E=-1.016210D+01 + MO Center= 7.2D-02, 1.1D-02, 2.9D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986627 2 C s 11 0.115003 2 C s + 15 -0.108930 2 C s 45 0.031180 10 C s + 30 0.025429 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012386D+01 + MO Center= -1.2D+00, -7.3D-01, 1.6D-01, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985762 1 C s 2 0.112624 1 C s + 6 -0.095105 1 C s 25 -0.032620 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011739D+01 + MO Center= 1.3D+00, -7.4D-01, 2.0D-01, r^2= 3.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985210 6 C s 26 0.107927 6 C s + 30 -0.078039 6 C s 1 0.032131 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008313D+01 MO Center= 1.2D-01, 1.3D+00, -3.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985575 10 C s + 40 0.985575 10 C s 41 0.107377 10 C s + 45 -0.081157 10 C s - Vector 5 Occ=2.000000D+00 E=-8.371081D-01 + Vector 5 Occ=2.000000D+00 E=-8.371096D-01 MO Center= 1.3D-01, -6.2D-02, -6.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.453612 2 C s 6 0.194230 1 C s - 10 -0.175909 2 C s 11 0.167327 2 C s - 30 0.167599 6 C s + 15 0.453615 2 C s 6 0.194221 1 C s + 10 -0.175909 2 C s 11 0.167326 2 C s + 30 0.167610 6 C s 45 0.135584 10 C s + 26 0.100648 6 C s 25 -0.096985 6 C s + 41 0.096207 10 C s 2 0.090614 1 C s - Vector 6 Occ=2.000000D+00 E=-7.029652D-01 + Vector 6 Occ=2.000000D+00 E=-7.029637D-01 MO Center= -7.1D-01, -5.1D-01, 9.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.561670 1 C s 30 -0.207351 6 C s - 1 -0.185562 1 C s 2 0.176370 1 C s - 12 -0.153967 2 C px + 6 0.561668 1 C s 30 -0.207371 6 C s + 1 -0.185563 1 C s 2 0.176371 1 C s + 12 -0.153970 2 C px 45 -0.135652 10 C s + 19 0.109680 3 H s 21 0.110120 4 H s + 23 0.108025 5 H s 15 -0.085660 2 C s - Vector 7 Occ=2.000000D+00 E=-6.635987D-01 + Vector 7 Occ=2.000000D+00 E=-6.636006D-01 MO Center= 5.0D-01, 3.0D-01, 3.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.398629 6 C s 45 -0.397488 10 C s - 13 -0.200734 2 C py 41 -0.159526 10 C s - 40 0.156071 10 C s + 30 0.398627 6 C s 45 -0.397485 10 C s + 13 -0.200736 2 C py 41 -0.159530 10 C s + 40 0.156075 10 C s 25 -0.142673 6 C s + 26 0.143151 6 C s 49 -0.103051 11 H s + 34 0.099763 7 H s 12 0.089260 2 C px - Vector 8 Occ=2.000000D+00 E=-5.316081D-01 + Vector 8 Occ=2.000000D+00 E=-5.316131D-01 MO Center= 4.4D-01, 3.8D-02, 7.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475887 2 C s 30 -0.319010 6 C s - 45 -0.297232 10 C s 6 -0.169699 1 C s - 27 -0.152062 6 C px + 15 0.475870 2 C s 30 -0.319017 6 C s + 45 -0.297230 10 C s 6 -0.169690 1 C s + 27 -0.152067 6 C px 43 -0.142390 10 C py + 3 0.127730 1 C px 36 -0.119286 8 H s + 34 -0.117958 7 H s 49 -0.107558 11 H s - Vector 9 Occ=2.000000D+00 E=-4.747445D-01 + Vector 9 Occ=2.000000D+00 E=-4.747453D-01 MO Center= -4.8D-02, -2.3D-01, -2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.176632 2 C px 16 0.162259 2 C px - 3 -0.160391 1 C px 42 0.160949 10 C px + 12 0.176633 2 C px 16 0.162259 2 C px + 3 -0.160401 1 C px 42 0.160951 10 C px + 6 0.142138 1 C s 4 -0.137713 1 C py + 14 -0.135372 2 C pz 28 0.134374 6 C py + 29 -0.134924 6 C pz 15 -0.131656 2 C s - Vector 10 Occ=2.000000D+00 E=-4.484883D-01 + Vector 10 Occ=2.000000D+00 E=-4.484876D-01 MO Center= -2.2D-02, 5.9D-02, 9.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.200939 1 C py 27 0.196111 6 C px - 13 0.195070 2 C py 43 -0.191145 10 C py - 45 -0.190323 10 C s 17 0.162309 2 C py + 4 0.200932 1 C py 27 0.196114 6 C px + 13 0.195075 2 C py 43 -0.191158 10 C py + 45 -0.190336 10 C s 17 0.162314 2 C py + 8 0.144896 1 C py 21 0.136541 4 H s + 36 0.133731 8 H s 3 -0.129166 1 C px - Vector 11 Occ=2.000000D+00 E=-4.326598D-01 + Vector 11 Occ=2.000000D+00 E=-4.326593D-01 MO Center= -6.1D-01, -3.9D-01, 3.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.292074 1 C pz 9 0.225412 1 C pz - 19 -0.160601 3 H s + 5 0.292075 1 C pz 9 0.225411 1 C pz + 19 -0.160601 3 H s 20 -0.145271 3 H s + 23 0.135650 5 H s 28 0.130351 6 C py + 14 0.129150 2 C pz 12 0.116302 2 C px + 42 0.115151 10 C px 24 0.109095 5 H s - Vector 12 Occ=2.000000D+00 E=-3.792248D-01 + Vector 12 Occ=2.000000D+00 E=-3.792261D-01 MO Center= -5.4D-01, -8.0D-02, 9.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.239077 2 C py 4 0.237783 1 C py - 43 0.238037 10 C py 8 0.194394 1 C py - 21 0.185916 4 H s 22 0.182991 4 H s - 17 -0.164980 2 C py + 13 -0.239082 2 C py 4 0.237738 1 C py + 43 0.238059 10 C py 8 0.194358 1 C py + 21 0.185888 4 H s 22 0.182968 4 H s + 17 -0.164983 2 C py 47 0.135484 10 C py + 27 -0.125212 6 C px 50 0.114415 11 H s - Vector 13 Occ=2.000000D+00 E=-3.725011D-01 + Vector 13 Occ=2.000000D+00 E=-3.725030D-01 MO Center= 3.7D-01, 4.3D-02, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.229203 10 C px 28 -0.170062 6 C py - 46 0.164572 10 C px 36 -0.158884 8 H s - 34 0.152807 7 H s 49 -0.152550 11 H s + 42 0.229193 10 C px 28 -0.170038 6 C py + 46 0.164557 10 C px 36 -0.158894 8 H s + 34 0.152778 7 H s 49 -0.152514 11 H s + 27 -0.144887 6 C px 37 -0.143399 8 H s + 50 -0.141485 11 H s 29 0.138191 6 C pz - Vector 14 Occ=2.000000D+00 E=-3.549175D-01 + Vector 14 Occ=2.000000D+00 E=-3.549192D-01 MO Center= 1.9D-01, -1.8D-02, 1.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.203465 1 C px 42 0.175773 10 C px - 52 0.162079 12 H s 7 0.159554 1 C px - 12 -0.155997 2 C px + 3 0.203432 1 C px 42 0.175753 10 C px + 52 0.162060 12 H s 7 0.159524 1 C px + 12 -0.155945 2 C px 37 0.149369 8 H s + 28 0.145707 6 C py 39 -0.146033 9 H s + 46 0.143647 10 C px 51 0.143921 12 H s - Vector 15 Occ=2.000000D+00 E=-3.462760D-01 + Vector 15 Occ=2.000000D+00 E=-3.462723D-01 MO Center= 7.1D-02, -1.1D-01, -1.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.212427 2 C px 39 -0.201392 9 H s - 14 0.177448 2 C pz 28 0.169368 6 C py - 5 -0.164908 1 C pz 27 -0.163279 6 C px - 20 0.160516 3 H s 18 0.156772 2 C pz - 19 0.151498 3 H s + 12 0.212460 2 C px 39 -0.201352 9 H s + 14 0.177425 2 C pz 28 0.169336 6 C py + 5 -0.164888 1 C pz 27 -0.163315 6 C px + 20 0.160518 3 H s 18 0.156748 2 C pz + 19 0.151495 3 H s 16 0.148843 2 C px - Vector 16 Occ=2.000000D+00 E=-1.606028D-01 + Vector 16 Occ=2.000000D+00 E=-1.606030D-01 MO Center= 6.2D-01, 3.1D-01, -2.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.449261 10 C pz 33 -0.378413 6 C pz - 44 0.343205 10 C pz 29 -0.255579 6 C pz - 32 -0.208790 6 C py 28 -0.186770 6 C py - 39 0.164457 9 H s + 48 0.449240 10 C pz 33 -0.378437 6 C pz + 44 0.343189 10 C pz 29 -0.255601 6 C pz + 32 -0.208817 6 C py 28 -0.186790 6 C py + 39 0.164412 9 H s 18 0.147077 2 C pz + 30 0.131020 6 C s 15 -0.102117 2 C s - Vector 17 Occ=0.000000D+00 E=-3.331810D-02 + Vector 17 Occ=0.000000D+00 E=-3.331395D-02 MO Center= 7.4D-01, -3.1D-01, -6.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.871558 9 H s 30 -0.451290 6 C s - 33 0.417309 6 C pz 29 0.272032 6 C pz - 38 0.260538 9 H s 48 0.247647 10 C pz - 45 -0.241533 10 C s 32 0.192599 6 C py - 35 0.174450 7 H s 44 0.173153 10 C pz + 39 0.871436 9 H s 30 -0.451374 6 C s + 33 0.417287 6 C pz 29 0.272024 6 C pz + 38 0.260522 9 H s 48 0.247818 10 C pz + 45 -0.241588 10 C s 32 0.192616 6 C py + 35 0.174518 7 H s 44 0.173249 10 C pz - Vector 18 Occ=0.000000D+00 E= 3.087919D-02 + Vector 18 Occ=0.000000D+00 E= 3.089387D-02 MO Center= 6.7D-02, 1.3D-01, -3.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.772956 2 C pz 39 0.604720 9 H s - 20 0.463247 3 H s 48 -0.446490 10 C pz - 14 0.398977 2 C pz 15 -0.349630 2 C s - 45 0.224901 10 C s 44 -0.219041 10 C pz - 30 0.207029 6 C s 17 0.172879 2 C py + 18 0.773009 2 C pz 39 0.605073 9 H s + 20 0.463324 3 H s 48 -0.446446 10 C pz + 14 0.398974 2 C pz 15 -0.349779 2 C s + 45 0.224793 10 C s 44 -0.218996 10 C pz + 30 0.206910 6 C s 17 0.172892 2 C py - Vector 19 Occ=0.000000D+00 E= 1.300848D-01 + Vector 19 Occ=0.000000D+00 E= 1.300844D-01 MO Center= -3.2D-01, -2.6D-01, 2.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.492610 1 C s 24 -0.880250 5 H s - 22 -0.860562 4 H s 37 -0.698728 8 H s - 30 0.633679 6 C s 52 -0.633862 12 H s - 45 0.568271 10 C s 20 -0.523760 3 H s - 35 -0.473137 7 H s 47 0.466802 10 C py + 6 1.492521 1 C s 24 -0.880268 5 H s + 22 -0.860508 4 H s 37 -0.698801 8 H s + 30 0.633753 6 C s 52 -0.633835 12 H s + 45 0.568225 10 C s 20 -0.523676 3 H s + 35 -0.473199 7 H s 47 0.466789 10 C py - Vector 20 Occ=0.000000D+00 E= 1.631110D-01 + Vector 20 Occ=0.000000D+00 E= 1.631058D-01 MO Center= -3.8D-01, -8.2D-01, 5.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.103223 5 H s 22 -0.977830 4 H s - 8 0.940741 1 C py 35 0.900878 7 H s - 37 -0.660338 8 H s 32 0.622260 6 C py - 33 -0.440823 6 C pz 9 -0.296838 1 C pz - 4 0.255622 1 C py 47 0.247012 10 C py + 24 1.102916 5 H s 22 -0.977497 4 H s + 8 0.940611 1 C py 35 0.901234 7 H s + 37 -0.660610 8 H s 32 0.622402 6 C py + 33 -0.441001 6 C pz 9 -0.296802 1 C pz + 4 0.255591 1 C py 47 0.246963 10 C py - Vector 21 Occ=0.000000D+00 E= 1.680590D-01 - MO Center= -4.6D-02, 3.8D-01, 1.3D-01, r^2= 5.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.680588D-01 + MO Center= -4.6D-02, 3.7D-01, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.907321 11 H s 52 -0.853794 12 H s - 7 0.835549 1 C px 46 0.744963 10 C px - 22 0.699820 4 H s 35 0.605676 7 H s - 37 -0.589924 8 H s 15 -0.432749 2 C s - 24 -0.417601 5 H s 16 0.398188 2 C px + 50 0.907429 11 H s 52 -0.853594 12 H s + 7 0.835654 1 C px 46 0.744901 10 C px + 22 0.700271 4 H s 35 0.605399 7 H s + 37 -0.589552 8 H s 15 -0.432670 2 C s + 24 -0.418222 5 H s 16 0.398192 2 C px - Vector 22 Occ=0.000000D+00 E= 1.803843D-01 + Vector 22 Occ=0.000000D+00 E= 1.803828D-01 MO Center= -2.4D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.790650 1 C s 20 -1.192061 3 H s - 30 -0.936821 6 C s 35 0.757291 7 H s - 37 0.664343 8 H s 45 -0.603734 10 C s - 24 -0.581951 5 H s 15 -0.545936 2 C s - 52 0.523071 12 H s 22 -0.468152 4 H s + 6 1.790689 1 C s 20 -1.191807 3 H s + 30 -0.937180 6 C s 35 0.757365 7 H s + 37 0.664659 8 H s 45 -0.603539 10 C s + 24 -0.582183 5 H s 15 -0.545690 2 C s + 52 0.523081 12 H s 22 -0.468401 4 H s - Vector 23 Occ=0.000000D+00 E= 2.039076D-01 - MO Center= -9.8D-02, -7.3D-01, 6.8D-02, r^2= 5.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.039067D-01 + MO Center= -9.7D-02, -7.2D-01, 6.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.507098 6 C s 20 -1.141734 3 H s - 9 -0.996028 1 C pz 35 -0.804425 7 H s - 37 -0.808164 8 H s 15 -0.766847 2 C s - 24 0.675658 5 H s 22 0.612468 4 H s - 45 -0.413187 10 C s 50 0.362997 11 H s + 30 1.507367 6 C s 20 -1.141557 3 H s + 9 -0.995673 1 C pz 35 -0.804496 7 H s + 37 -0.808286 8 H s 15 -0.767073 2 C s + 24 0.675207 5 H s 22 0.611861 4 H s + 45 -0.414594 10 C s 50 0.363904 11 H s - Vector 24 Occ=0.000000D+00 E= 2.090394D-01 + Vector 24 Occ=0.000000D+00 E= 2.090431D-01 MO Center= -1.2D-01, 7.6D-01, -4.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.791815 10 C s 50 -1.054978 11 H s - 52 -1.015654 12 H s 30 -0.813191 6 C s - 20 -0.740235 3 H s 9 -0.693650 1 C pz - 22 0.624550 4 H s 37 0.519294 8 H s - 24 0.464674 5 H s 35 0.433045 7 H s + 45 1.791601 10 C s 50 -1.054736 11 H s + 52 -1.015525 12 H s 30 -0.812068 6 C s + 20 -0.741028 3 H s 9 -0.694312 1 C pz + 22 0.624987 4 H s 37 0.518659 8 H s + 24 0.465081 5 H s 35 0.432436 7 H s - Vector 25 Occ=0.000000D+00 E= 2.491764D-01 + Vector 25 Occ=0.000000D+00 E= 2.491730D-01 MO Center= 2.3D-01, -2.3D-01, 2.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.813985 2 C s 35 0.978363 7 H s - 37 -0.966543 8 H s 8 -0.909267 1 C py - 6 -0.893642 1 C s 31 0.751904 6 C px - 22 0.672204 4 H s 52 0.651147 12 H s - 45 -0.625569 10 C s 32 0.616087 6 C py + 15 1.812947 2 C s 35 0.978331 7 H s + 37 -0.966662 8 H s 8 -0.909275 1 C py + 6 -0.893313 1 C s 31 0.751644 6 C px + 22 0.672404 4 H s 52 0.651611 12 H s + 45 -0.625298 10 C s 32 0.616263 6 C py - Vector 26 Occ=0.000000D+00 E= 2.518906D-01 - MO Center= -2.0D-01, 3.0D-01, 1.4D-01, r^2= 4.9D+00 + Vector 26 Occ=0.000000D+00 E= 2.518931D-01 + MO Center= -2.1D-01, 3.0D-01, 1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.139555 2 C s 50 1.147045 11 H s - 7 -0.955833 1 C px 46 0.898861 10 C px - 30 -0.831306 6 C s 6 -0.773939 1 C s - 52 -0.684824 12 H s 45 -0.626050 10 C s - 24 0.609359 5 H s 32 -0.573527 6 C py + 15 2.140444 2 C s 50 1.146892 11 H s + 7 -0.956020 1 C px 46 0.898654 10 C px + 30 -0.831513 6 C s 6 -0.774259 1 C s + 52 -0.684484 12 H s 45 -0.626403 10 C s + 24 0.609140 5 H s 32 -0.573275 6 C py - Vector 27 Occ=0.000000D+00 E= 3.595119D-01 + Vector 27 Occ=0.000000D+00 E= 3.595131D-01 MO Center= 4.8D-01, 3.5D-02, 5.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.420781 2 C px 15 1.593222 2 C s - 30 -1.551209 6 C s 32 -1.301213 6 C py - 46 -1.225344 10 C px 31 1.052427 6 C px - 6 0.948859 1 C s 45 -0.942493 10 C s - 50 -0.917236 11 H s 7 0.901555 1 C px + 16 2.420832 2 C px 15 1.592967 2 C s + 30 -1.551203 6 C s 32 -1.301144 6 C py + 46 -1.225478 10 C px 31 1.052471 6 C px + 6 0.948867 1 C s 45 -0.942258 10 C s + 50 -0.917357 11 H s 7 0.901549 1 C px - Vector 28 Occ=0.000000D+00 E= 4.122146D-01 + Vector 28 Occ=0.000000D+00 E= 4.122226D-01 MO Center= 2.7D-01, 7.3D-01, -1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.791842 2 C py 45 -2.282243 10 C s - 47 2.281083 10 C py 31 -1.405365 6 C px - 15 1.229966 2 C s 30 0.935052 6 C s - 37 0.809485 8 H s 18 -0.705268 2 C pz - 7 0.642327 1 C px 16 -0.612239 2 C px + 17 2.791950 2 C py 45 -2.282413 10 C s + 47 2.281282 10 C py 31 -1.405200 6 C px + 15 1.230317 2 C s 30 0.934883 6 C s + 37 0.809433 8 H s 18 -0.705199 2 C pz + 7 0.642400 1 C px 16 -0.611989 2 C px - Vector 29 Occ=0.000000D+00 E= 6.474329D-01 + Vector 29 Occ=0.000000D+00 E= 6.474336D-01 MO Center= -2.4D-01, -4.6D-01, 9.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.590168 1 C py 31 0.521334 6 C px - 27 -0.456444 6 C px 7 -0.441580 1 C px - 21 -0.385838 4 H s 4 -0.383719 1 C py - 43 0.370149 10 C py 3 0.356050 1 C px - 23 0.333354 5 H s 47 -0.332802 10 C py + 8 0.590149 1 C py 31 0.521353 6 C px + 27 -0.456466 6 C px 7 -0.441559 1 C px + 21 -0.385838 4 H s 4 -0.383715 1 C py + 43 0.370131 10 C py 3 0.356056 1 C px + 23 0.333344 5 H s 47 -0.332757 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.703110D-01 + MO Center= -4.5D-01, -3.0D-01, -7.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.713563 1 C px 32 -0.652688 6 C py + 46 -0.626778 10 C px 9 -0.607671 1 C pz + 3 -0.503288 1 C px 8 0.436235 1 C py + 16 0.405720 2 C px 28 0.401204 6 C py + 39 0.397328 9 H s 42 0.363734 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.079466D-01 + MO Center= -4.4D-01, -3.4D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.832440 1 C px 15 -0.690928 2 C s + 8 0.571701 1 C py 9 0.531766 1 C pz + 3 -0.504120 1 C px 31 -0.481162 6 C px + 17 0.411754 2 C py 4 -0.362410 1 C py + 19 0.358300 3 H s 44 -0.341446 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.395241D-01 + MO Center= 3.2D-01, -2.3D-01, 4.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.829031 9 H s 31 0.739898 6 C px + 9 0.544607 1 C pz 14 -0.536185 2 C pz + 18 0.535748 2 C pz 47 0.416615 10 C py + 27 -0.408756 6 C px 15 0.398226 2 C s + 5 -0.357927 1 C pz 43 -0.356577 10 C py + + Vector 33 Occ=0.000000D+00 E= 7.737238D-01 + MO Center= 6.7D-01, -3.1D-01, -1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.749741 9 H s 33 -0.706965 6 C pz + 9 0.688611 1 C pz 29 0.627659 6 C pz + 38 0.446521 9 H s 32 -0.411081 6 C py + 28 0.405171 6 C py 18 -0.365197 2 C pz + 51 0.331705 12 H s 19 0.295625 3 H s + + Vector 34 Occ=0.000000D+00 E= 7.923975D-01 + MO Center= 2.3D-01, 5.5D-01, -1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.831001 10 C pz 48 -0.729576 10 C pz + 17 -0.517780 2 C py 9 0.512447 1 C pz + 8 0.395890 1 C py 29 -0.304835 6 C pz + 33 0.297582 6 C pz 36 0.284329 8 H s + 32 0.262125 6 C py 45 0.261897 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.024038D-01 + MO Center= 6.6D-01, 2.7D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.858529 6 C pz 18 0.852247 2 C pz + 48 -0.793331 10 C pz 17 0.732861 2 C py + 29 0.557120 6 C pz 44 0.520708 10 C pz + 14 -0.461016 2 C pz 15 -0.430896 2 C s + 43 0.358685 10 C py 47 -0.354352 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.378544D-01 + MO Center= 3.4D-01, 3.5D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.988779 2 C px 31 0.765980 6 C px + 17 -0.683123 2 C py 47 -0.644072 10 C py + 12 -0.521050 2 C px 49 0.518806 11 H s + 13 0.453669 2 C py 33 0.444644 6 C pz + 34 -0.387329 7 H s 7 0.357347 1 C px + + Vector 37 Occ=0.000000D+00 E= 8.542555D-01 + MO Center= -2.0D-01, 1.6D-01, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.079344 2 C px 7 0.758435 1 C px + 47 0.737051 10 C py 18 -0.609858 2 C pz + 8 0.551679 1 C py 12 -0.548799 2 C px + 17 0.540271 2 C py 13 -0.424588 2 C py + 43 -0.423553 10 C py 51 -0.410882 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.238305D-01 + MO Center= -9.2D-02, -3.8D-01, -1.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.092149 2 C px 17 -0.943938 2 C py + 9 -0.927993 1 C pz 8 0.869916 1 C py + 45 0.787439 10 C s 30 -0.756952 6 C s + 24 0.730770 5 H s 18 0.665476 2 C pz + 39 -0.666047 9 H s 46 -0.630571 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.548690D-01 + MO Center= -2.5D-01, -2.1D-01, -1.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.675588 2 C py 8 -1.309516 1 C py + 45 -1.120767 10 C s 22 0.830542 4 H s + 30 0.777394 6 C s 7 0.726151 1 C px + 24 -0.637318 5 H s 4 0.611613 1 C py + 39 -0.570342 9 H s 18 -0.555179 2 C pz + + Vector 40 Occ=0.000000D+00 E= 1.001632D+00 + MO Center= 2.1D-01, -2.2D-01, -1.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.151711 2 C px 32 -1.055679 6 C py + 37 0.925722 8 H s 20 0.822519 3 H s + 8 0.772763 1 C py 9 0.753258 1 C pz + 46 -0.751236 10 C px 35 -0.739287 7 H s + 52 0.719439 12 H s 6 0.695255 1 C s + + Vector 41 Occ=0.000000D+00 E= 1.039830D+00 + MO Center= -8.4D-02, -5.5D-01, -3.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.054336 6 C py 35 0.984131 7 H s + 20 0.967439 3 H s 16 -0.859132 2 C px + 46 0.795695 10 C px 6 -0.710297 1 C s + 9 0.649488 1 C pz 19 -0.629162 3 H s + 50 0.609783 11 H s 37 -0.588404 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.066309D+00 + MO Center= -3.8D-01, -1.1D-01, 2.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.404551 10 C px 24 1.083328 5 H s + 50 1.028212 11 H s 52 -0.837080 12 H s + 23 -0.671656 5 H s 35 -0.649434 7 H s + 42 -0.628736 10 C px 8 0.520448 1 C py + 16 -0.511721 2 C px 37 0.490518 8 H s + + Vector 43 Occ=0.000000D+00 E= 1.080344D+00 + MO Center= -3.2D-01, 1.2D-01, -6.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.921611 12 H s 46 0.886500 10 C px + 50 0.750673 11 H s 20 0.696602 3 H s + 22 -0.631681 4 H s 32 -0.608852 6 C py + 37 0.549436 8 H s 42 -0.535309 10 C px + 23 0.520315 5 H s 31 -0.513278 6 C px + + Vector 44 Occ=0.000000D+00 E= 1.090964D+00 + MO Center= -1.2D+00, -2.4D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.987248 10 C px 21 0.956248 4 H s + 22 -0.818503 4 H s 17 0.588728 2 C py + 23 -0.558298 5 H s 52 0.461891 12 H s + 8 -0.441716 1 C py 32 0.437462 6 C py + 42 0.421769 10 C px 45 -0.422264 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.132236D+00 + MO Center= 1.3D+00, 3.3D-01, 2.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.229948 10 C py 17 1.134946 2 C py + 37 1.046668 8 H s 31 -1.021523 6 C px + 16 -0.954623 2 C px 36 -0.821244 8 H s + 52 -0.811701 12 H s 32 0.796070 6 C py + 35 0.687759 7 H s 50 -0.687430 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.140803D+00 + MO Center= -4.4D-01, -3.2D-01, 2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.982440 2 C px 7 0.935473 1 C px + 22 0.843941 4 H s 47 0.731571 10 C py + 24 0.722735 5 H s 31 0.659360 6 C px + 50 -0.611558 11 H s 9 -0.585982 1 C pz + 17 0.536591 2 C py 35 -0.514406 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.216929D+00 + MO Center= 4.2D-01, -2.4D-01, 2.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.197108 2 C py 45 -1.828732 10 C s + 31 -1.134667 6 C px 30 1.013689 6 C s + 47 0.993282 10 C py 32 -0.912383 6 C py + 46 0.803955 10 C px 18 -0.791211 2 C pz + 13 -0.679305 2 C py 34 -0.660455 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.476281D+00 + MO Center= -7.8D-02, 2.9D-01, -2.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.515611 2 C px 46 -2.034396 10 C px + 30 -1.757692 6 C s 6 1.337274 1 C s + 32 -0.893115 6 C py 45 -0.830835 10 C s + 17 0.814143 2 C py 12 -0.685759 2 C px + 8 0.674851 1 C py 7 0.659078 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.515050D+00 + MO Center= 1.8D-01, 5.0D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.446103 10 C s 6 1.608665 1 C s + 41 -1.310948 10 C s 16 1.097040 2 C px + 26 -0.851107 6 C s 50 -0.767734 11 H s + 17 -0.697706 2 C py 46 -0.683864 10 C px + 30 0.652874 6 C s 2 -0.646975 1 C s + + Vector 50 Occ=0.000000D+00 E= 1.658751D+00 + MO Center= 9.0D-01, -3.1D-02, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.666791 6 C s 45 -2.466695 10 C s + 26 -1.608583 6 C s 17 1.538074 2 C py + 41 1.068916 10 C s 16 -0.904478 2 C px + 15 -0.736781 2 C s 31 -0.663389 6 C px + 37 -0.589368 8 H s 18 -0.572732 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.874024D+00 + MO Center= -4.3D-01, -2.4D-01, 2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.111020 1 C s 45 -2.689107 10 C s + 16 2.637484 2 C px 30 -2.456808 6 C s + 15 2.086582 2 C s 2 -1.589729 1 C s + 17 1.319385 2 C py 47 0.934009 10 C py + 46 -0.806812 10 C px 41 0.793897 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.121862D+00 + MO Center= -2.0D-01, -1.9D-01, -1.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.222574 2 C s 6 -3.040034 1 C s + 45 -2.078428 10 C s 11 -1.868080 2 C s + 30 -1.153283 6 C s 2 1.115767 1 C s + 47 0.796541 10 C py 7 -0.650217 1 C px + 18 -0.558555 2 C pz 38 -0.559491 9 H s center of mass -------------- - x = 0.08436437 y = -0.08267070 z = 0.02789975 + x = 0.08436962 y = -0.08267748 z = 0.02787565 moments of inertia (a.u.) ------------------ - 193.602124889069 -12.593938694146 -0.077691200475 - -12.593938694146 219.829097958000 37.123319043278 - -0.077691200475 37.123319043278 369.240421278913 + 193.601945595094 -12.593741665617 -0.077368357583 + -12.593741665617 219.827300548562 37.121507952765 + -0.077368357583 37.121507952765 369.240946959366 Multipole analysis of the density --------------------------------- @@ -40967,19 +66000,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.256071 -1.180767 -1.180767 2.105464 - 1 0 1 0 -0.286220 1.485051 1.485051 -3.256322 - 1 0 0 1 -0.007179 -0.350911 -0.350911 0.694643 + 1 1 0 0 -0.256391 -1.180994 -1.180994 2.105597 + 1 0 1 0 -0.285660 1.485417 1.485417 -3.256495 + 1 0 0 1 -0.007445 -0.350736 -0.350736 0.694028 - 2 2 0 0 -19.539349 -73.898898 -73.898898 128.258447 - 2 1 1 0 0.909692 -4.203315 -4.203315 9.316322 - 2 1 0 1 -0.042221 0.149186 0.149186 -0.340593 - 2 0 2 0 -21.054636 -65.368657 -65.368657 109.682678 - 2 0 1 1 -0.222628 11.293589 11.293589 -22.809806 - 2 0 0 2 -20.346428 -19.489984 -19.489984 18.633540 + 2 2 0 0 -19.540308 -73.899187 -73.899187 128.258066 + 2 1 1 0 0.910392 -4.202948 -4.202948 9.316289 + 2 1 0 1 -0.042287 0.149155 0.149155 -0.340598 + 2 0 2 0 -21.054404 -65.368728 -65.368728 109.683052 + 2 0 1 1 -0.222926 11.293027 11.293027 -22.808981 + 2 0 0 2 -20.346005 -19.489427 -19.489427 18.632849 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -41000,28 +66094,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.361739 -1.388601 0.293196 0.001716 -0.002143 -0.002167 - 2 C 0.135893 0.021259 0.056107 0.014405 -0.020303 0.007538 - 3 H -2.851176 -2.241695 -1.516360 0.001831 0.002497 0.002267 - 4 H -3.868883 -0.096541 0.813549 0.003465 -0.003564 -0.001352 - 5 H -2.270762 -2.901012 1.687574 -0.002327 0.001165 -0.003320 - 6 C 2.432974 -1.395530 0.374583 -0.014756 0.010780 0.023859 - 7 H 2.439514 -2.908830 1.769331 0.002116 0.011430 0.016469 - 8 H 4.153081 -0.287625 0.326651 -0.001380 -0.000888 -0.000604 - 9 H 1.124234 -0.590820 -2.382885 -0.021459 0.029396 -0.040907 - 10 C 0.230925 2.535605 -0.578741 0.003923 -0.017114 -0.014649 - 11 H -1.334035 3.741333 -0.171665 0.012538 -0.006387 0.012759 - 12 H 2.085175 3.392469 -0.702420 -0.000072 -0.004869 0.000107 + 1 C -2.361735 -1.388601 0.293172 0.001716 -0.002141 -0.002167 + 2 C 0.135897 0.021251 0.056015 0.014402 -0.020300 0.007533 + 3 H -2.851182 -2.241710 -1.516361 0.001834 0.002500 0.002267 + 4 H -3.868872 -0.096539 0.813542 0.003463 -0.003563 -0.001351 + 5 H -2.270746 -2.901003 1.687582 -0.002328 0.001163 -0.003318 + 6 C 2.432973 -1.395564 0.374536 -0.014757 0.010782 0.023856 + 7 H 2.439508 -2.908805 1.769397 0.002116 0.011426 0.016465 + 8 H 4.153082 -0.287620 0.326649 -0.001379 -0.000885 -0.000605 + 9 H 1.124188 -0.590782 -2.382822 -0.021452 0.029388 -0.040899 + 10 C 0.230944 2.535612 -0.578701 0.003922 -0.017112 -0.014652 + 11 H -1.334029 3.741313 -0.171681 0.012538 -0.006387 0.012764 + 12 H 2.085175 3.392461 -0.702409 -0.000075 -0.004871 0.000107 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.20147279488640 + neb: final energy -156.20147426478297 neb: running bead 6 NWChem DFT Module @@ -41031,6 +66125,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -41047,9 +66151,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -41078,7 +66182,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -41090,314 +66194,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 280.3 - Time prior to 1st pass: 280.3 + Time after variat. SCF: 48.8 + Time prior to 1st pass: 48.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215556 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.954D+05 #integrals = 8.885D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149543 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2011267123 -2.77D+02 4.55D-04 3.40D-04 280.8 - d= 0,ls=0.0,diis 2 -156.2011906457 -6.39D-05 1.69D-04 9.67D-06 281.2 - d= 0,ls=0.0,diis 3 -156.2011894826 1.16D-06 1.25D-04 2.18D-05 281.5 - d= 0,ls=0.0,diis 4 -156.2011921692 -2.69D-06 4.09D-05 6.21D-06 281.8 - d= 0,ls=0.0,diis 5 -156.2011930881 -9.19D-07 1.22D-05 7.02D-08 282.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2011931001 -1.20D-08 4.64D-06 3.90D-08 282.3 - d= 0,ls=0.0,diis 7 -156.2011931067 -6.58D-09 3.77D-06 3.35D-09 282.6 + d= 0,ls=0.0,diis 1 -156.2011284490 -2.77D+02 4.50D-04 3.41D-04 48.9 + d= 0,ls=0.0,diis 2 -156.2011926780 -6.42D-05 1.42D-04 8.10D-06 48.9 + d= 0,ls=0.0,diis 3 -156.2011935760 -8.98D-07 7.49D-05 8.18D-06 48.9 + d= 0,ls=0.0,diis 4 -156.2011944719 -8.96D-07 3.34D-05 2.95D-06 49.0 + d= 0,ls=0.0,diis 5 -156.2011948796 -4.08D-07 1.57D-05 1.48D-07 49.0 + d= 0,ls=0.0,diis 6 -156.2011949077 -2.81D-08 4.61D-06 4.35D-08 49.1 - Total DFT energy = -156.201193106668 - One electron energy = -446.850528723960 - Coulomb energy = 194.626143887683 - Exchange-Corr. energy = -24.533033671294 - Nuclear repulsion energy = 120.556225400903 + Total DFT energy = -156.201194907733 + One electron energy = -446.851371390940 + Coulomb energy = 194.626706867942 + Exchange-Corr. energy = -24.533062528522 + Nuclear repulsion energy = 120.556532143788 - Numeric. integr. density = 31.999984070372 + Numeric. integr. density = 31.999984069109 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008329D+01 + Vector 1 Occ=2.000000D+00 E=-1.016234D+01 + MO Center= 1.1D-01, -6.4D-02, 5.1D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986631 2 C s 11 0.115020 2 C s + 15 -0.108994 2 C s 30 0.031174 6 C s + 45 0.025492 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012393D+01 + MO Center= -1.2D+00, -7.5D-01, 1.6D-01, r^2= 3.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985824 1 C s 2 0.112627 1 C s + 6 -0.095097 1 C s 40 -0.030646 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011705D+01 + MO Center= 1.4D-01, 1.3D+00, -4.2D-01, r^2= 3.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985272 10 C s 41 0.107926 10 C s + 45 -0.078034 10 C s 1 0.030158 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008328D+01 MO Center= 1.3D+00, -7.3D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985576 6 C s + 25 0.985576 6 C s 26 0.107378 6 C s + 30 -0.081132 6 C s - Vector 5 Occ=2.000000D+00 E=-8.371748D-01 + Vector 5 Occ=2.000000D+00 E=-8.371766D-01 MO Center= 1.1D-01, -2.5D-02, -7.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.454095 2 C s 6 0.194343 1 C s - 10 -0.175962 2 C s 11 0.167348 2 C s - 45 0.166897 10 C s + 15 0.454095 2 C s 6 0.194335 1 C s + 10 -0.175962 2 C s 11 0.167346 2 C s + 45 0.166909 10 C s 30 0.135613 6 C s + 41 0.100554 10 C s 40 -0.096849 10 C s + 26 0.096199 6 C s 2 0.090621 1 C s - Vector 6 Occ=2.000000D+00 E=-7.029958D-01 + Vector 6 Occ=2.000000D+00 E=-7.029946D-01 MO Center= -7.5D-01, -4.4D-01, 7.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.561677 1 C s 45 -0.206218 10 C s - 1 -0.185582 1 C s 2 0.176398 1 C s + 6 0.561675 1 C s 45 -0.206240 10 C s + 1 -0.185583 1 C s 2 0.176398 1 C s + 12 -0.145422 2 C px 30 -0.136372 6 C s + 19 0.109710 3 H s 23 0.110081 5 H s + 21 0.108095 4 H s 15 -0.086116 2 C s - Vector 7 Occ=2.000000D+00 E=-6.635512D-01 + Vector 7 Occ=2.000000D+00 E=-6.635533D-01 MO Center= 5.8D-01, 1.6D-01, 7.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.397265 6 C s 45 -0.398818 10 C s - 13 -0.175730 2 C py 26 0.159345 6 C s - 25 -0.155909 6 C s + 30 0.397261 6 C s 45 -0.398819 10 C s + 13 -0.175720 2 C py 26 0.159349 6 C s + 25 -0.155912 6 C s 40 0.142874 10 C s + 41 -0.143370 10 C s 12 0.122124 2 C px + 34 0.103022 7 H s 49 -0.099850 11 H s - Vector 8 Occ=2.000000D+00 E=-5.316519D-01 + Vector 8 Occ=2.000000D+00 E=-5.316559D-01 MO Center= 3.3D-01, 2.4D-01, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475974 2 C s 45 -0.319307 10 C s - 30 -0.297526 6 C s 43 -0.181382 10 C py - 6 -0.169597 1 C s + 15 0.475959 2 C s 45 -0.319309 10 C s + 30 -0.297524 6 C s 43 -0.181398 10 C py + 6 -0.169591 1 C s 3 0.123136 1 C px + 51 -0.119201 12 H s 49 -0.117838 11 H s + 27 -0.116554 6 C px 34 -0.107738 7 H s - Vector 9 Occ=2.000000D+00 E=-4.747738D-01 + Vector 9 Occ=2.000000D+00 E=-4.747746D-01 MO Center= -1.4D-01, -8.1D-02, -6.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.176561 1 C px 42 -0.164147 10 C px - 12 -0.157470 2 C px 16 -0.155731 2 C px + 3 0.176571 1 C px 42 -0.164156 10 C px + 12 -0.157464 2 C px 16 -0.155730 2 C px + 14 0.145959 2 C pz 6 -0.142261 1 C s + 15 0.131806 2 C s 19 -0.130896 3 H s + 49 0.121661 11 H s 18 0.113207 2 C pz - Vector 10 Occ=2.000000D+00 E=-4.484925D-01 + Vector 10 Occ=2.000000D+00 E=-4.484921D-01 MO Center= 8.6D-02, -1.4D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.209007 1 C py 27 0.205156 6 C px - 30 0.190132 6 C s 13 0.167155 2 C py + 4 0.208995 1 C py 27 0.205162 6 C px + 30 0.190147 6 C s 13 0.167154 2 C py + 8 0.148050 1 C py 42 -0.142594 10 C px + 43 -0.138903 10 C py 23 -0.137285 5 H s + 51 -0.133698 12 H s 17 0.132234 2 C py - Vector 11 Occ=2.000000D+00 E=-4.327201D-01 + Vector 11 Occ=2.000000D+00 E=-4.327193D-01 MO Center= -5.9D-01, -4.3D-01, 4.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.267812 1 C pz 9 0.207766 1 C pz + 5 0.267807 1 C pz 9 0.207762 1 C pz 19 -0.160401 3 H s 28 0.156110 6 C py + 20 -0.145133 3 H s 21 0.136847 4 H s + 14 0.120232 2 C pz 13 0.113421 2 C py + 22 0.110097 4 H s 34 -0.101870 7 H s - Vector 12 Occ=2.000000D+00 E=-3.791590D-01 + Vector 12 Occ=2.000000D+00 E=-3.791601D-01 MO Center= -3.2D-01, -4.9D-01, 2.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.188746 6 C px 23 0.187226 5 H s - 24 0.184150 5 H s 43 -0.178429 10 C py - 5 0.170769 1 C pz 4 -0.166143 1 C py - 13 0.162847 2 C py 12 -0.153692 2 C px + 27 0.188715 6 C px 23 0.187203 5 H s + 24 0.184130 5 H s 43 -0.178424 10 C py + 5 0.170788 1 C pz 4 -0.166083 1 C py + 13 0.162825 2 C py 12 -0.153708 2 C px + 8 -0.141819 1 C py 9 0.142487 1 C pz - Vector 13 Occ=2.000000D+00 E=-3.724147D-01 + Vector 13 Occ=2.000000D+00 E=-3.724161D-01 MO Center= 3.0D-01, 2.1D-01, 7.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.250228 10 C px 28 -0.208341 6 C py - 46 0.188904 10 C px 4 0.184702 1 C py - 51 0.158817 12 H s 34 0.154185 7 H s - 49 -0.154642 11 H s + 42 0.250230 10 C px 28 -0.208292 6 C py + 46 0.188902 10 C px 4 0.184765 1 C py + 51 0.158830 12 H s 34 0.154152 7 H s + 49 -0.154621 11 H s 32 -0.147716 6 C py + 8 0.146587 1 C py 35 0.143265 7 H s - Vector 14 Occ=2.000000D+00 E=-3.549992D-01 + Vector 14 Occ=2.000000D+00 E=-3.550006D-01 MO Center= 1.5D-01, 3.6D-02, -3.5D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.226662 1 C px 12 -0.210905 2 C px - 7 0.180149 1 C px 42 0.177534 10 C px - 27 0.170096 6 C px 37 0.161441 8 H s + 3 0.226657 1 C px 12 -0.210898 2 C px + 7 0.180143 1 C px 42 0.177519 10 C px + 27 0.170092 6 C px 37 0.161433 8 H s + 39 -0.148221 9 H s 52 0.148156 12 H s + 16 -0.145300 2 C px 36 0.143349 8 H s - Vector 15 Occ=2.000000D+00 E=-3.465057D-01 + Vector 15 Occ=2.000000D+00 E=-3.465019D-01 MO Center= 5.6D-02, -9.2D-02, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.235767 2 C py 39 -0.200376 9 H s - 43 -0.179382 10 C py 17 0.174541 2 C py - 20 0.160890 3 H s 44 0.156760 10 C pz - 29 0.154443 6 C pz 19 0.151656 3 H s + 13 0.235774 2 C py 39 -0.200345 9 H s + 43 -0.179394 10 C py 17 0.174545 2 C py + 20 0.160889 3 H s 44 0.156756 10 C pz + 29 0.154437 6 C pz 19 0.151653 3 H s + 5 -0.147028 1 C pz 33 0.137120 6 C pz - Vector 16 Occ=2.000000D+00 E=-1.603166D-01 + Vector 16 Occ=2.000000D+00 E=-1.603184D-01 MO Center= 7.1D-01, 1.4D-01, -1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.424868 10 C pz 33 0.390824 6 C pz - 44 -0.313236 10 C pz 29 0.286232 6 C pz - 32 0.232129 6 C py 28 0.198568 6 C py - 18 0.167877 2 C pz 39 0.162566 9 H s + 48 -0.424897 10 C pz 33 0.390793 6 C pz + 44 -0.313260 10 C pz 29 0.286210 6 C pz + 32 0.232122 6 C py 28 0.198566 6 C py + 18 0.167892 2 C pz 39 0.162535 9 H s + 45 0.130307 10 C s 14 0.129068 2 C pz - Vector 17 Occ=0.000000D+00 E=-3.358722D-02 + Vector 17 Occ=0.000000D+00 E=-3.358224D-02 MO Center= 4.0D-01, 3.0D-01, -8.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.870100 9 H s 45 -0.449546 10 C s - 48 0.432524 10 C pz 44 0.270970 10 C pz - 38 0.260598 9 H s 30 -0.242186 6 C s - 33 0.237171 6 C pz 29 0.184601 6 C pz - 50 0.173358 11 H s + 39 0.870010 9 H s 45 -0.449627 10 C s + 48 0.432508 10 C pz 44 0.270962 10 C pz + 38 0.260585 9 H s 30 -0.242224 6 C s + 33 0.237294 6 C pz 29 0.184666 6 C pz + 50 0.173423 11 H s 6 -0.144891 1 C s - Vector 18 Occ=0.000000D+00 E= 3.084378D-02 + Vector 18 Occ=0.000000D+00 E= 3.085611D-02 MO Center= 3.0D-01, -2.8D-01, -2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.775690 2 C pz 39 0.608073 9 H s - 20 0.463375 3 H s 33 -0.400703 6 C pz - 14 0.393225 2 C pz 15 -0.352557 2 C s - 30 0.223543 6 C s 32 -0.222196 6 C py - 45 0.207769 10 C s 29 -0.184235 6 C pz + 18 0.775730 2 C pz 39 0.608339 9 H s + 20 0.463436 3 H s 33 -0.400681 6 C pz + 14 0.393220 2 C pz 15 -0.352658 2 C s + 30 0.223454 6 C s 32 -0.222184 6 C py + 45 0.207679 10 C s 29 -0.184203 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.300762D-01 + Vector 19 Occ=0.000000D+00 E= 1.300758D-01 MO Center= -3.8D-01, -1.6D-01, 2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.493317 1 C s 22 -0.876787 4 H s - 24 -0.865200 5 H s 52 -0.697462 12 H s - 37 -0.633228 8 H s 45 0.632857 10 C s - 30 0.568420 6 C s 20 -0.524064 3 H s - 47 0.503771 10 C py 50 -0.473345 11 H s + 6 1.493237 1 C s 22 -0.876808 4 H s + 24 -0.865141 5 H s 52 -0.697537 12 H s + 37 -0.633201 8 H s 45 0.632935 10 C s + 30 0.568369 6 C s 20 -0.523990 3 H s + 47 0.503822 10 C py 50 -0.473413 11 H s - Vector 20 Occ=0.000000D+00 E= 1.631594D-01 + Vector 20 Occ=0.000000D+00 E= 1.631543D-01 MO Center= -9.3D-01, 1.4D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.112561 4 H s 24 -0.973881 5 H s - 50 0.891590 11 H s 7 0.704490 1 C px - 8 -0.702269 1 C py 46 0.682734 10 C px - 52 -0.662402 12 H s 47 -0.328547 10 C py - 31 0.204729 6 C px 3 0.199128 1 C px + 22 1.112241 4 H s 24 -0.973541 5 H s + 50 0.891968 11 H s 7 0.704576 1 C px + 8 -0.701900 1 C py 46 0.683018 10 C px + 52 -0.662693 12 H s 47 -0.328531 10 C py + 31 0.204893 6 C px 3 0.199158 1 C px - Vector 21 Occ=0.000000D+00 E= 1.680453D-01 + Vector 21 Occ=0.000000D+00 E= 1.680452D-01 MO Center= 3.1D-01, -2.6D-01, 3.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.911395 7 H s 37 -0.849455 8 H s - 8 0.748902 1 C py 24 0.691231 5 H s - 50 0.612486 11 H s 52 -0.589026 12 H s - 32 0.577644 6 C py 46 0.506872 10 C px - 15 -0.440350 2 C s 22 -0.420580 4 H s + 35 0.911486 7 H s 37 -0.849268 8 H s + 8 0.749248 1 C py 24 0.691710 5 H s + 50 0.612202 11 H s 52 -0.588647 12 H s + 32 0.577669 6 C py 46 0.506567 10 C px + 15 -0.440251 2 C s 22 -0.421218 4 H s - Vector 22 Occ=0.000000D+00 E= 1.803511D-01 + Vector 22 Occ=0.000000D+00 E= 1.803499D-01 MO Center= -4.9D-01, -1.3D-01, -2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.788950 1 C s 20 -1.194711 3 H s - 45 -0.932598 10 C s 50 0.760406 11 H s - 52 0.661035 12 H s 30 -0.604595 6 C s - 22 -0.567574 4 H s 15 -0.546393 2 C s - 37 0.532266 8 H s 47 -0.485407 10 C py + 6 1.788972 1 C s 20 -1.194464 3 H s + 45 -0.932973 10 C s 50 0.760508 11 H s + 52 0.661346 12 H s 30 -0.604370 6 C s + 22 -0.567813 4 H s 15 -0.546135 2 C s + 37 0.532243 8 H s 47 -0.485419 10 C py - Vector 23 Occ=0.000000D+00 E= 2.040716D-01 + Vector 23 Occ=0.000000D+00 E= 2.040700D-01 MO Center= -6.1D-01, 1.1D-01, -1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.492436 10 C s 20 -1.154799 3 H s - 9 -1.026517 1 C pz 50 -0.797809 11 H s - 52 -0.800362 12 H s 15 -0.764253 2 C s - 22 0.685356 4 H s 24 0.624272 5 H s - 18 0.449867 2 C pz 30 -0.379311 6 C s + 45 1.492758 10 C s 20 -1.154599 3 H s + 9 -1.026133 1 C pz 50 -0.797898 11 H s + 52 -0.800522 12 H s 15 -0.764478 2 C s + 22 0.684893 4 H s 24 0.623659 5 H s + 18 0.449894 2 C pz 30 -0.380811 6 C s - Vector 24 Occ=0.000000D+00 E= 2.089003D-01 - MO Center= 6.6D-01, -5.4D-01, 3.6D-01, r^2= 5.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.089041D-01 + MO Center= 6.5D-01, -5.4D-01, 3.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.800988 6 C s 35 -1.061111 7 H s - 37 -1.021561 8 H s 45 -0.841021 10 C s - 20 -0.718003 3 H s 9 -0.684319 1 C pz - 24 0.612772 5 H s 52 0.532533 12 H s - 22 0.452077 4 H s 50 0.447792 11 H s + 30 1.800786 6 C s 35 -1.060884 7 H s + 37 -1.021436 8 H s 45 -0.839827 10 C s + 20 -0.718834 3 H s 9 -0.685059 1 C pz + 24 0.613252 5 H s 52 0.531867 12 H s + 22 0.452543 4 H s 50 0.447112 11 H s - Vector 25 Occ=0.000000D+00 E= 2.492871D-01 + Vector 25 Occ=0.000000D+00 E= 2.492839D-01 MO Center= -6.7D-02, 2.7D-01, 1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.849741 2 C s 7 -1.009289 1 C px - 46 1.001493 10 C px 50 0.975879 11 H s - 52 -0.961406 12 H s 6 -0.906034 1 C s - 24 0.664931 5 H s 37 0.637343 8 H s - 30 -0.632922 6 C s 32 -0.503884 6 C py + 15 1.848345 2 C s 7 -1.009030 1 C px + 46 1.001543 10 C px 50 0.975885 11 H s + 52 -0.961606 12 H s 6 -0.905601 1 C s + 24 0.665212 5 H s 37 0.637930 8 H s + 30 -0.632520 6 C s 32 -0.504250 6 C py - Vector 26 Occ=0.000000D+00 E= 2.517900D-01 + Vector 26 Occ=0.000000D+00 E= 2.517923D-01 MO Center= 1.8D-01, -3.5D-01, 3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.109211 2 C s 35 1.154086 7 H s - 8 -0.872017 1 C py 45 -0.830309 10 C s - 6 -0.758461 1 C s 47 0.702233 10 C py - 37 -0.694687 8 H s 31 0.664546 6 C px - 22 0.614708 4 H s 30 -0.617282 6 C s + 15 2.110471 2 C s 35 1.153881 7 H s + 8 -0.871992 1 C py 45 -0.830568 10 C s + 6 -0.758957 1 C s 47 0.702439 10 C py + 37 -0.694213 8 H s 31 0.664619 6 C px + 30 -0.617773 6 C s 22 0.614417 4 H s - Vector 27 Occ=0.000000D+00 E= 3.595201D-01 + Vector 27 Occ=0.000000D+00 E= 3.595206D-01 MO Center= 3.5D-01, 2.6D-01, -1.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.765561 2 C px 17 1.662996 2 C py - 15 1.595436 2 C s 47 1.581582 10 C py - 45 -1.551562 10 C s 32 -1.386555 6 C py - 7 1.125805 1 C px 6 0.947617 1 C s - 30 -0.942160 6 C s 35 -0.916544 7 H s + 16 1.765393 2 C px 17 1.663180 2 C py + 15 1.595155 2 C s 47 1.581596 10 C py + 45 -1.551565 10 C s 32 -1.386546 6 C py + 7 1.125867 1 C px 6 0.947643 1 C s + 30 -0.941927 6 C s 35 -0.916656 7 H s - Vector 28 Occ=0.000000D+00 E= 4.121196D-01 + Vector 28 Occ=0.000000D+00 E= 4.121281D-01 MO Center= 8.3D-01, -2.8D-01, 1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.275415 6 C s 31 -2.200034 6 C px - 16 -2.063863 2 C px 17 1.965210 2 C py - 15 -1.220330 2 C s 47 1.095439 10 C py - 45 -0.938511 10 C s 46 0.831466 10 C px - 8 -0.819986 1 C py 32 0.810217 6 C py + 30 2.275653 6 C s 31 -2.200160 6 C px + 16 -2.064117 2 C px 17 1.965008 2 C py + 15 -1.220770 2 C s 47 1.095229 10 C py + 45 -0.938303 10 C s 46 0.831461 10 C px + 8 -0.820011 1 C py 32 0.810360 6 C py - Vector 29 Occ=0.000000D+00 E= 6.474188D-01 + Vector 29 Occ=0.000000D+00 E= 6.474194D-01 MO Center= -4.5D-01, -9.0D-02, -1.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.625528 1 C py 4 -0.463268 1 C py - 46 -0.437248 10 C px 23 0.387178 5 H s - 27 -0.383309 6 C px 31 0.382926 6 C px - 42 0.347164 10 C px 43 0.338710 10 C py - 47 -0.336250 10 C py 21 -0.331550 4 H s + 8 0.625479 1 C py 4 -0.463260 1 C py + 46 -0.437250 10 C px 23 0.387176 5 H s + 27 -0.383284 6 C px 31 0.382872 6 C px + 42 0.347189 10 C px 43 0.338725 10 C py + 47 -0.336282 10 C py 21 -0.331542 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.703087D-01 + MO Center= -3.9D-01, -4.0D-01, -4.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.887037 1 C px 3 -0.616828 1 C px + 32 -0.607766 6 C py 46 -0.537768 10 C px + 9 -0.515224 1 C pz 47 0.459418 10 C py + 16 0.449324 2 C px 39 0.398197 9 H s + 28 0.350820 6 C py 6 0.320197 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.078048D-01 + MO Center= -4.8D-01, -2.8D-01, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.787298 1 C px 15 -0.691524 2 C s + 8 0.653147 1 C py 9 0.507752 1 C pz + 3 -0.499064 1 C px 16 0.456801 2 C px + 47 -0.405169 10 C py 4 -0.372542 1 C py + 44 -0.361756 10 C pz 19 0.358713 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.395022D-01 + MO Center= 5.8D-02, 2.3D-01, -9.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.852257 10 C py 39 0.829306 9 H s + 9 0.534712 1 C pz 14 -0.485420 2 C pz + 43 -0.475948 10 C py 16 -0.456891 2 C px + 15 0.400671 2 C s 18 0.394093 2 C pz + 31 0.346918 6 C px 5 -0.340200 1 C pz + + Vector 33 Occ=0.000000D+00 E= 7.737421D-01 + MO Center= 2.0D-01, 5.3D-01, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.805081 10 C pz 44 -0.754151 10 C pz + 39 0.745419 9 H s 9 -0.692856 1 C pz + 38 -0.443233 9 H s 18 0.436307 2 C pz + 36 -0.331465 8 H s 31 0.302372 6 C px + 19 -0.293273 3 H s 5 0.272090 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.925663D-01 + MO Center= 6.9D-01, -2.5D-01, 8.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.670708 1 C pz 29 0.623625 6 C pz + 33 -0.561962 6 C pz 28 0.541735 6 C py + 32 -0.510756 6 C py 16 -0.430541 2 C px + 48 0.386173 10 C pz 44 -0.369971 10 C pz + 5 -0.289374 1 C pz 51 0.285131 12 H s + + Vector 35 Occ=0.000000D+00 E= 8.024310D-01 + MO Center= 7.0D-01, 1.8D-01, -2.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.037247 2 C pz 33 -0.898094 6 C pz + 48 -0.688042 10 C pz 29 0.613464 6 C pz + 47 -0.559006 10 C py 44 0.481540 10 C pz + 14 -0.474821 2 C pz 15 -0.432163 2 C s + 16 0.428668 2 C px 9 -0.416344 1 C pz + + Vector 36 Occ=0.000000D+00 E= 8.376704D-01 + MO Center= 5.0D-01, 7.4D-02, 2.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.033773 2 C py 47 0.939189 10 C py + 18 -0.618577 2 C pz 13 -0.588956 2 C py + 34 0.519196 7 H s 31 -0.514919 6 C px + 49 -0.388817 11 H s 33 -0.367306 6 C pz + 43 -0.358019 10 C py 14 0.354778 2 C pz + + Vector 37 Occ=0.000000D+00 E= 8.541039D-01 + MO Center= 8.0D-02, -3.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.173613 2 C px 7 0.817390 1 C px + 12 -0.728200 2 C px 31 0.622785 6 C px + 18 -0.564893 2 C pz 8 0.453745 1 C py + 27 -0.417787 6 C px 36 -0.408169 8 H s + 17 0.381580 2 C py 39 -0.349413 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.246410D-01 + MO Center= -2.5D-01, -8.6D-02, -2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.544530 2 C py 8 -1.205388 1 C py + 30 0.779878 6 C s 45 -0.751772 10 C s + 22 0.729695 4 H s 39 -0.673648 9 H s + 7 0.604935 1 C px 38 0.553732 9 H s + 50 0.543861 11 H s 4 0.531929 1 C py + + Vector 39 Occ=0.000000D+00 E= 9.538678D-01 + MO Center= -2.1D-01, -2.9D-01, -1.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.409318 2 C px 8 1.251448 1 C py + 30 -1.126420 6 C s 17 -1.056827 2 C py + 24 0.832490 5 H s 45 0.785584 10 C s + 46 -0.746036 10 C px 7 -0.714944 1 C px + 22 -0.640307 4 H s 39 -0.562477 9 H s + + Vector 40 Occ=0.000000D+00 E= 1.001786D+00 + MO Center= 2.0D-02, 1.2D-01, -1.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.279621 10 C px 9 -1.016454 1 C pz + 52 -0.926289 12 H s 16 -0.895487 2 C px + 20 -0.825427 3 H s 50 0.735828 11 H s + 37 -0.721230 8 H s 6 -0.695266 1 C s + 18 0.666200 2 C pz 42 -0.634612 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.039935D+00 + MO Center= -4.0D-01, 1.8D-02, -2.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.208428 10 C px 50 0.983120 11 H s + 20 0.965704 3 H s 16 -0.813270 2 C px + 32 0.778727 6 C py 6 -0.712930 1 C s + 17 -0.655208 2 C py 19 -0.627265 3 H s + 35 0.615365 7 H s 52 -0.587921 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.066521D+00 + MO Center= -2.7D-01, -3.0D-01, 2.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.208576 6 C py 22 1.081735 4 H s + 35 1.029731 7 H s 37 -0.840491 8 H s + 21 -0.670950 4 H s 50 -0.655590 11 H s + 46 -0.642273 10 C px 31 0.613669 6 C px + 17 -0.584016 2 C py 28 -0.560156 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.080175D+00 + MO Center= -8.3D-03, -4.6D-01, 1.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.911073 8 H s 46 0.784721 10 C px + 35 -0.743954 7 H s 20 -0.699093 3 H s + 24 0.636620 5 H s 31 -0.585548 6 C px + 18 -0.582101 2 C pz 33 0.560178 6 C pz + 52 -0.540954 12 H s 21 -0.518933 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.090822D+00 + MO Center= -8.0D-01, -8.7D-01, 3.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956135 5 H s 24 -0.817764 5 H s + 32 -0.775737 6 C py 46 0.628289 10 C px + 21 -0.559434 4 H s 31 -0.559878 6 C px + 37 0.470339 8 H s 30 -0.416748 6 C s + 17 -0.361496 2 C py 8 0.357914 1 C py + + Vector 45 Occ=0.000000D+00 E= 1.132235D+00 + MO Center= 1.0D+00, 7.5D-01, -9.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.436521 2 C py 47 1.315943 10 C py + 52 -1.042326 12 H s 31 -0.941014 6 C px + 37 0.818311 8 H s 51 0.819333 12 H s + 35 0.690466 7 H s 50 -0.684373 11 H s + 32 0.652418 6 C py 36 -0.568634 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.140835D+00 + MO Center= -4.8D-01, -2.5D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.893948 2 C px 24 0.845034 5 H s + 7 0.816112 1 C px 22 0.720528 4 H s + 17 0.709892 2 C py 9 -0.650218 1 C pz + 35 -0.610395 7 H s 32 -0.560043 6 C py + 47 0.552960 10 C py 31 0.527476 6 C px + + Vector 47 Occ=0.000000D+00 E= 1.217203D+00 + MO Center= 1.1D-01, 3.2D-01, -1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.590857 2 C px 17 -1.902563 2 C py + 30 -1.824874 6 C s 46 -1.461780 10 C px + 31 1.307316 6 C px 45 1.019191 10 C s + 18 0.750288 2 C pz 49 -0.661508 11 H s + 6 0.653640 1 C s 34 0.574613 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.476291D+00 + MO Center= 3.1D-01, -4.1D-01, -1.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.679075 2 C px 17 2.302150 2 C py + 45 -1.753209 10 C s 32 -1.631077 6 C py + 6 1.336102 1 C s 31 -0.941961 6 C px + 46 -0.883874 10 C px 33 0.850816 6 C pz + 7 0.830055 1 C px 30 -0.833180 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.515078D+00 + MO Center= 6.0D-01, -2.4D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.438367 6 C s 6 1.608818 1 C s + 26 -1.308990 6 C s 18 -1.030964 2 C pz + 17 0.933426 2 C py 41 -0.856402 10 C s + 35 -0.765010 7 H s 45 0.665757 10 C s + 2 -0.646305 1 C s 33 0.504955 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.658530D+00 + MO Center= 5.1D-01, 6.7D-01, -5.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.658707 10 C s 30 -2.481467 6 C s + 17 -1.614506 2 C py 41 -1.605313 10 C s + 26 1.074643 6 C s 16 0.875353 2 C px + 15 -0.723776 2 C s 47 -0.648657 10 C py + 52 -0.587342 12 H s 31 0.578334 6 C px + + Vector 51 Occ=0.000000D+00 E= 1.874328D+00 + MO Center= -3.6D-01, -3.6D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.120195 1 C s 30 -2.680786 6 C s + 16 2.585988 2 C px 45 -2.460315 10 C s + 15 2.076938 2 C s 2 -1.592031 1 C s + 17 1.421434 2 C py 32 -1.118322 6 C py + 26 0.790932 6 C s 47 0.731481 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.122443D+00 + MO Center= -1.5D-01, -2.7D-01, -1.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.232319 2 C s 6 -3.030361 1 C s + 30 -2.082270 6 C s 11 -1.870951 2 C s + 45 -1.167753 10 C s 2 1.112860 1 C s + 7 -0.668917 1 C px 32 -0.633125 6 C py + 38 -0.560943 9 H s 31 0.518470 6 C px center of mass -------------- - x = 0.11098786 y = -0.12983835 z = 0.04194298 + x = 0.11099107 y = -0.12984421 z = 0.04192258 moments of inertia (a.u.) ------------------ - 195.196608709767 -15.610973460727 -6.525202179562 - -15.610973460727 225.638515375515 48.450863078147 - -6.525202179562 48.450863078147 361.914240118545 + 195.195674370729 -15.611306915930 -6.526534810168 + -15.611306915930 225.638708563614 48.451988282506 + -6.526534810168 48.451988282506 361.911776895245 Multipole analysis of the density --------------------------------- @@ -41406,19 +66769,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.368225 -1.576309 -1.576309 2.784393 - 1 0 1 0 -0.090079 2.184536 2.184536 -4.459151 - 1 0 0 1 -0.067704 -0.560233 -0.560233 1.052761 + 1 1 0 0 -0.367889 -1.576182 -1.576182 2.784475 + 1 0 1 0 -0.090662 2.184319 2.184319 -4.459300 + 1 0 0 1 -0.067614 -0.559927 -0.559927 1.052241 - 2 2 0 0 -19.757484 -73.521951 -73.521951 127.286418 - 2 1 1 0 0.940608 -5.030224 -5.030224 11.001056 - 2 1 0 1 -0.501003 -1.955722 -1.955722 3.410440 - 2 0 2 0 -20.486518 -63.634385 -63.634385 106.782252 - 2 0 1 1 0.401250 14.951032 14.951032 -29.500814 - 2 0 0 2 -20.770196 -21.853713 -21.853713 22.937229 + 2 2 0 0 -19.756746 -73.521375 -73.521375 127.286003 + 2 1 1 0 0.940052 -5.030575 -5.030575 11.001203 + 2 1 0 1 -0.501014 -1.956028 -1.956028 3.411042 + 2 0 2 0 -20.487068 -63.634215 -63.634215 106.781363 + 2 0 1 1 0.401810 14.951457 14.951457 -29.501103 + 2 0 0 2 -20.770246 -21.853823 -21.853823 22.937400 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -41439,28 +66863,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.342633 -1.422531 0.303509 -0.000258 0.001349 -0.003206 - 2 C 0.215469 -0.120132 0.097450 -0.010039 0.023144 -0.005160 - 3 H -2.863755 -2.219443 -1.522715 0.002488 0.001361 0.002598 - 4 H -3.835461 -0.117891 0.859609 0.000453 -0.003779 -0.001857 - 5 H -2.260944 -2.956180 1.664781 -0.000656 0.003686 -0.003506 - 6 C 2.431965 -1.373853 0.602029 -0.008114 0.004068 -0.020767 - 7 H 2.438343 -2.954264 1.855236 -0.001226 0.018216 0.005301 - 8 H 4.166177 -0.304522 0.411044 -0.003993 0.002002 -0.002019 - 9 H 0.862132 -0.125200 -2.523283 0.021427 -0.046517 -0.018118 - 10 C 0.269038 2.448683 -0.786219 -0.005099 -0.006400 0.028615 - 11 H -1.276851 3.686360 -0.227357 0.006298 0.003871 0.018647 - 12 H 2.111722 3.338985 -0.765165 -0.001280 -0.001000 -0.000529 + 1 C -2.342624 -1.422535 0.303490 -0.000256 0.001349 -0.003206 + 2 C 0.215486 -0.120169 0.097391 -0.010037 0.023138 -0.005161 + 3 H -2.863766 -2.219443 -1.522721 0.002491 0.001361 0.002599 + 4 H -3.835449 -0.117879 0.859613 0.000450 -0.003779 -0.001856 + 5 H -2.260936 -2.956173 1.664775 -0.000656 0.003685 -0.003505 + 6 C 2.431966 -1.373825 0.602058 -0.008115 0.004065 -0.020771 + 7 H 2.438333 -2.954252 1.855216 -0.001228 0.018219 0.005305 + 8 H 4.166165 -0.304516 0.411043 -0.003995 0.002000 -0.002018 + 9 H 0.862123 -0.125214 -2.523219 0.021424 -0.046510 -0.018116 + 10 C 0.269026 2.448666 -0.786275 -0.005098 -0.006403 0.028616 + 11 H -1.276850 3.686370 -0.227295 0.006296 0.003872 0.018643 + 12 H 2.111729 3.338983 -0.765158 -0.001277 -0.001000 -0.000529 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.20119310666840 + neb: final energy -156.20119490773274 neb: running bead 7 NWChem DFT Module @@ -41470,6 +66894,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -41486,9 +66920,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -41517,7 +66951,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -41529,329 +66963,582 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 283.3 - Time prior to 1st pass: 283.3 + Time after variat. SCF: 49.5 + Time prior to 1st pass: 49.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215556 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.953D+05 #integrals = 8.907D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149543 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 32.000032399368 + Grid integrated density: 32.000032404762 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2670443630 -2.77D+02 7.13D-04 7.55D-04 284.1 - Grid integrated density: 32.000032412025 + d= 0,ls=0.0,diis 1 -156.2670433658 -2.77D+02 7.13D-04 7.55D-04 49.6 + Grid integrated density: 32.000032417489 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2672134957 -1.69D-04 1.75D-04 2.28D-05 284.4 - Grid integrated density: 32.000032409629 + d= 0,ls=0.0,diis 2 -156.2672125104 -1.69D-04 1.76D-04 2.32D-05 49.6 + Grid integrated density: 32.000032415173 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2672141395 -6.44D-07 8.35D-05 2.58D-05 284.7 - Grid integrated density: 32.000032411797 + d= 0,ls=0.0,diis 3 -156.2672130697 -5.59D-07 8.49D-05 2.68D-05 49.6 + Grid integrated density: 32.000032417270 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2672173683 -3.23D-06 2.26D-05 6.84D-07 285.0 - Grid integrated density: 32.000032414032 + d= 0,ls=0.0,diis 4 -156.2672164300 -3.36D-06 2.26D-05 6.71D-07 49.7 + Grid integrated density: 32.000032419557 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2672174592 -9.09D-08 6.98D-06 1.47D-07 285.3 - Grid integrated density: 32.000032413135 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2672174770 -1.78D-08 2.50D-06 1.41D-08 285.6 - Grid integrated density: 32.000032413392 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2672174791 -2.07D-09 1.51D-06 1.14D-09 285.9 + d= 0,ls=0.0,diis 5 -156.2672165183 -8.83D-08 7.08D-06 1.54D-07 49.7 - Total DFT energy = -156.267217479076 - One electron energy = -447.707833802653 - Coulomb energy = 195.081870749763 - Exchange-Corr. energy = -24.558597871709 - Nuclear repulsion energy = 120.917343445524 + Total DFT energy = -156.267216518319 + One electron energy = -447.707958680346 + Coulomb energy = 195.081922667142 + Exchange-Corr. energy = -24.558582447006 + Nuclear repulsion energy = 120.917401941891 - Numeric. integr. density = 32.000032413392 + Numeric. integr. density = 32.000032419557 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008336D+01 + Vector 1 Occ=2.000000D+00 E=-1.013703D+01 + MO Center= 1.3D-01, -9.3D-02, 1.2D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.984397 2 C s 11 0.112540 2 C s + 15 -0.102362 2 C s 40 -0.057913 10 C s + 30 0.032274 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.013338D+01 + MO Center= 1.7D-01, 1.2D+00, -5.1D-01, r^2= 3.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.984266 10 C s 41 0.110008 10 C s + 45 -0.082773 10 C s 10 0.058003 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011748D+01 + MO Center= -1.2D+00, -7.7D-01, 1.7D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986001 1 C s 2 0.112592 1 C s + 6 -0.095056 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008337D+01 MO Center= 1.3D+00, -7.1D-01, 4.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985487 6 C s + 25 0.985487 6 C s 26 0.107210 6 C s + 30 -0.082771 6 C s - Vector 5 Occ=2.000000D+00 E=-8.288966D-01 + Vector 5 Occ=2.000000D+00 E=-8.288983D-01 MO Center= 1.2D-01, 3.0D-03, -4.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.392608 2 C s 45 0.230664 10 C s - 6 0.189872 1 C s 10 -0.169283 2 C s - 11 0.166303 2 C s 30 0.151404 6 C s + 15 0.392607 2 C s 45 0.230656 10 C s + 6 0.189874 1 C s 10 -0.169283 2 C s + 11 0.166302 2 C s 30 0.151409 6 C s + 40 -0.107519 10 C s 41 0.107012 10 C s + 26 0.100420 6 C s 25 -0.091229 6 C s - Vector 6 Occ=2.000000D+00 E=-6.989227D-01 + Vector 6 Occ=2.000000D+00 E=-6.989241D-01 MO Center= -7.4D-01, -3.7D-01, 5.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.560808 1 C s 45 -0.280093 10 C s - 1 -0.183923 1 C s 2 0.174138 1 C s + 6 0.560813 1 C s 45 -0.280068 10 C s + 1 -0.183925 1 C s 2 0.174140 1 C s + 12 -0.132617 2 C px 23 0.110232 5 H s + 19 0.105856 3 H s 21 0.105589 4 H s + 30 -0.105452 6 C s 40 0.095426 10 C s - Vector 7 Occ=2.000000D+00 E=-6.700209D-01 + Vector 7 Occ=2.000000D+00 E=-6.700226D-01 MO Center= 6.3D-01, 1.5D-02, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.414963 6 C s 45 -0.391916 10 C s - 26 0.170536 6 C s 25 -0.164944 6 C s + 30 0.414958 6 C s 45 -0.391930 10 C s + 26 0.170534 6 C s 25 -0.164942 6 C s + 13 -0.148492 2 C py 12 0.136032 2 C px + 40 0.131102 10 C s 41 -0.128499 10 C s + 34 0.106105 7 H s 49 -0.088720 11 H s - Vector 8 Occ=2.000000D+00 E=-5.245571D-01 + Vector 8 Occ=2.000000D+00 E=-5.245568D-01 MO Center= 3.0D-01, 2.3D-01, 1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.466281 2 C s 45 -0.286764 10 C s - 30 -0.265531 6 C s 43 -0.205237 10 C py - 6 -0.177878 1 C s + 15 0.466281 2 C s 45 -0.286774 10 C s + 30 -0.265524 6 C s 43 -0.205229 10 C py + 6 -0.177881 1 C s 3 0.135070 1 C px + 27 -0.134234 6 C px 51 -0.126638 12 H s + 10 -0.114059 2 C s 49 -0.112171 11 H s - Vector 9 Occ=2.000000D+00 E=-4.704759D-01 + Vector 9 Occ=2.000000D+00 E=-4.704775D-01 MO Center= -6.4D-02, 7.3D-02, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.160160 1 C px + 3 0.160159 1 C px 43 0.146993 10 C py + 49 0.146406 11 H s 42 -0.144659 10 C px + 14 0.140710 2 C pz 19 -0.124244 3 H s + 12 -0.123020 2 C px 6 -0.121210 1 C s + 16 -0.119926 2 C px 15 0.118811 2 C s - Vector 10 Occ=2.000000D+00 E=-4.482825D-01 + Vector 10 Occ=2.000000D+00 E=-4.482827D-01 MO Center= 2.3D-01, -1.5D-01, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.208297 6 C px 4 0.200656 1 C py - 30 0.194384 6 C s 42 -0.182250 10 C px - 12 -0.161788 2 C px + 27 0.208291 6 C px 4 0.200664 1 C py + 30 0.194382 6 C s 42 -0.182254 10 C px + 12 -0.161804 2 C px 8 0.139965 1 C py + 51 -0.140536 12 H s 23 -0.137410 5 H s + 13 0.133315 2 C py 16 -0.131608 2 C px - Vector 11 Occ=2.000000D+00 E=-4.286035D-01 + Vector 11 Occ=2.000000D+00 E=-4.286065D-01 MO Center= -3.3D-01, -4.4D-01, 1.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.203054 1 C pz 28 0.201116 6 C py - 21 0.160657 4 H s 9 0.158545 1 C pz + 5 0.203039 1 C pz 28 0.201129 6 C py + 21 0.160656 4 H s 9 0.158534 1 C pz + 22 0.136700 4 H s 32 0.133346 6 C py + 3 -0.130886 1 C px 34 -0.130362 7 H s + 19 -0.125101 3 H s 4 0.123199 1 C py - Vector 12 Occ=2.000000D+00 E=-3.884108D-01 + Vector 12 Occ=2.000000D+00 E=-3.884141D-01 MO Center= -3.6D-01, -3.6D-01, -5.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.263859 1 C pz 9 0.213264 1 C pz - 19 -0.177689 3 H s 20 -0.165618 3 H s - 28 -0.159274 6 C py + 5 0.263874 1 C pz 9 0.213275 1 C pz + 19 -0.177696 3 H s 20 -0.165625 3 H s + 28 -0.159263 6 C py 43 -0.147774 10 C py + 23 0.136196 5 H s 47 -0.133482 10 C py + 24 0.132693 5 H s 12 -0.126838 2 C px - Vector 13 Occ=2.000000D+00 E=-3.726529D-01 + Vector 13 Occ=2.000000D+00 E=-3.726539D-01 MO Center= -1.9D-01, -2.7D-01, 2.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.235469 1 C py 8 0.191264 1 C py - 42 0.180169 10 C px 27 -0.174250 6 C px - 23 -0.170748 5 H s 21 0.166339 4 H s - 22 0.159516 4 H s 24 -0.156189 5 H s + 4 0.235450 1 C py 8 0.191251 1 C py + 42 0.180149 10 C px 27 -0.174275 6 C px + 23 -0.170734 5 H s 21 0.166349 4 H s + 22 0.159527 4 H s 24 -0.156172 5 H s + 36 -0.147132 8 H s 37 -0.141728 8 H s - Vector 14 Occ=2.000000D+00 E=-3.520091D-01 + Vector 14 Occ=2.000000D+00 E=-3.520101D-01 MO Center= 1.3D-01, 1.1D-01, 1.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.247182 2 C px 3 0.241706 1 C px - 42 0.196712 10 C px 7 0.189012 1 C px - 52 0.188579 12 H s 27 0.177221 6 C px - 51 0.162954 12 H s 16 -0.159734 2 C px - 37 0.157636 8 H s 46 0.156212 10 C px + 12 -0.247176 2 C px 3 0.241692 1 C px + 42 0.196743 10 C px 7 0.188999 1 C px + 52 0.188598 12 H s 27 0.177199 6 C px + 51 0.162974 12 H s 16 -0.159730 2 C px + 37 0.157613 8 H s 46 0.156239 10 C px - Vector 15 Occ=2.000000D+00 E=-3.283422D-01 + Vector 15 Occ=2.000000D+00 E=-3.283404D-01 MO Center= 1.4D-01, 1.9D-01, -1.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.269751 2 C py 44 0.223905 10 C pz - 17 0.202269 2 C py 39 -0.191951 9 H s - 48 0.191173 10 C pz 29 0.174620 6 C pz - 43 -0.160847 10 C py 33 0.150298 6 C pz + 13 0.269759 2 C py 44 0.223896 10 C pz + 17 0.202276 2 C py 39 -0.191960 9 H s + 48 0.191164 10 C pz 29 0.174623 6 C pz + 43 -0.160863 10 C py 33 0.150302 6 C pz + 50 -0.146016 11 H s 35 0.127025 7 H s - Vector 16 Occ=2.000000D+00 E=-2.016267D-01 + Vector 16 Occ=2.000000D+00 E=-2.016297D-01 MO Center= 6.8D-01, -1.4D-01, -4.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.334525 6 C pz 18 0.304671 2 C pz - 29 0.285705 6 C pz 48 -0.264722 10 C pz - 14 0.252413 2 C pz 44 -0.229868 10 C pz - 39 0.222414 9 H s 32 0.219624 6 C py - 28 0.197125 6 C py + 33 0.334524 6 C pz 18 0.304668 2 C pz + 29 0.285706 6 C pz 48 -0.264717 10 C pz + 14 0.252411 2 C pz 44 -0.229865 10 C pz + 39 0.222423 9 H s 32 0.219628 6 C py + 28 0.197131 6 C py 45 0.114279 10 C s - Vector 17 Occ=0.000000D+00 E= 3.155522D-02 + Vector 17 Occ=0.000000D+00 E= 3.155291D-02 MO Center= 1.7D-01, 2.2D-01, -9.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.083679 9 H s 45 -0.601478 10 C s - 48 0.427196 10 C pz 18 0.420919 2 C pz - 20 0.409052 3 H s 6 -0.292769 1 C s - 50 0.245003 11 H s 33 -0.221579 6 C pz - 14 0.218761 2 C pz 15 -0.199452 2 C s + 39 1.083913 9 H s 45 -0.601966 10 C s + 48 0.427486 10 C pz 18 0.420500 2 C pz + 20 0.408859 3 H s 6 -0.292764 1 C s + 50 0.245269 11 H s 33 -0.221198 6 C pz + 14 0.218526 2 C pz 15 -0.199490 2 C s - Vector 18 Occ=0.000000D+00 E= 3.730767D-02 - MO Center= 4.1D-01, -9.7D-03, -5.6D-02, r^2= 3.1D+00 + Vector 18 Occ=0.000000D+00 E= 3.730419D-02 + MO Center= 4.1D-01, -1.0D-02, -5.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.603801 10 C s 18 0.523333 2 C pz - 33 -0.467605 6 C pz 50 -0.359197 11 H s - 48 -0.348665 10 C pz 30 0.292807 6 C s - 14 0.291098 2 C pz 32 -0.276594 6 C py - 39 -0.270869 9 H s 29 -0.254933 6 C pz + 45 0.603319 10 C s 18 0.523687 2 C pz + 33 -0.467798 6 C pz 50 -0.358979 11 H s + 48 -0.348315 10 C pz 30 0.292753 6 C s + 14 0.291276 2 C pz 32 -0.276674 6 C py + 39 -0.269982 9 H s 29 -0.254991 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.333054D-01 - MO Center= 1.1D-03, -1.5D-01, 2.0D-01, r^2= 6.2D+00 + Vector 19 Occ=0.000000D+00 E= 1.333057D-01 + MO Center= 1.0D-03, -1.5D-01, 2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.400126 1 C s 24 -0.908625 5 H s - 52 -0.874516 12 H s 37 -0.694463 8 H s - 22 -0.662697 4 H s 30 0.606844 6 C s - 45 0.588012 10 C s 47 0.485235 10 C py - 20 -0.478459 3 H s 31 0.477478 6 C px + 6 1.400153 1 C s 24 -0.908617 5 H s + 52 -0.874509 12 H s 37 -0.694475 8 H s + 22 -0.662728 4 H s 30 0.606851 6 C s + 45 0.587981 10 C s 47 0.485224 10 C py + 20 -0.478481 3 H s 31 0.477476 6 C px - Vector 20 Occ=0.000000D+00 E= 1.618472D-01 + Vector 20 Occ=0.000000D+00 E= 1.618474D-01 MO Center= -4.3D-01, 8.5D-01, -7.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.181806 11 H s 22 0.902068 4 H s - 46 0.881528 10 C px 52 -0.795424 12 H s - 7 0.665408 1 C px 39 -0.442805 9 H s - 47 -0.393417 10 C py 48 -0.385800 10 C pz - 24 -0.329464 5 H s 37 -0.328541 8 H s + 50 1.181674 11 H s 22 0.902317 4 H s + 46 0.881483 10 C px 52 -0.795433 12 H s + 7 0.665444 1 C px 39 -0.442791 9 H s + 47 -0.393420 10 C py 48 -0.385747 10 C pz + 24 -0.329589 5 H s 37 -0.328444 8 H s - Vector 21 Occ=0.000000D+00 E= 1.701116D-01 + Vector 21 Occ=0.000000D+00 E= 1.701119D-01 MO Center= -1.1D-01, -7.4D-01, 5.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.023394 5 H s 8 0.938572 1 C py - 35 0.904292 7 H s 22 -0.826066 4 H s - 37 -0.792769 8 H s 32 0.619754 6 C py - 33 -0.385564 6 C pz 47 0.269444 10 C py - 31 0.260168 6 C px 4 0.256385 1 C py + 24 1.023365 5 H s 8 0.938521 1 C py + 35 0.904345 7 H s 22 -0.825873 4 H s + 37 -0.792817 8 H s 32 0.619774 6 C py + 33 -0.385586 6 C pz 47 0.269357 10 C py + 31 0.260195 6 C px 4 0.256374 1 C py - Vector 22 Occ=0.000000D+00 E= 1.805588D-01 + Vector 22 Occ=0.000000D+00 E= 1.805572D-01 MO Center= -6.5D-01, 1.2D-01, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.699085 1 C s 20 -1.098259 3 H s - 45 -1.057423 10 C s 50 0.935119 11 H s - 22 -0.713959 4 H s 52 0.668051 12 H s - 47 -0.528466 10 C py 24 -0.488217 5 H s - 37 0.429771 8 H s 30 -0.422965 6 C s + 6 1.699061 1 C s 20 -1.098316 3 H s + 45 -1.057338 10 C s 50 0.935199 11 H s + 22 -0.713801 4 H s 52 0.667941 12 H s + 47 -0.528521 10 C py 24 -0.488185 5 H s + 37 0.429800 8 H s 30 -0.423009 6 C s - Vector 23 Occ=0.000000D+00 E= 2.021325D-01 + Vector 23 Occ=0.000000D+00 E= 2.021342D-01 MO Center= 7.8D-01, 1.4D-01, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.461291 10 C s 30 1.439584 6 C s - 37 -0.940108 8 H s 35 -0.932789 7 H s - 52 0.930646 12 H s 50 0.681988 11 H s - 20 0.648516 3 H s 15 0.592826 2 C s - 9 0.476747 1 C pz 6 -0.427506 1 C s + 45 -1.461372 10 C s 30 1.439300 6 C s + 37 -0.939956 8 H s 35 -0.932618 7 H s + 52 0.930669 12 H s 50 0.682086 11 H s + 20 0.648753 3 H s 15 0.592946 2 C s + 9 0.477001 1 C pz 6 -0.427375 1 C s - Vector 24 Occ=0.000000D+00 E= 2.092070D-01 + Vector 24 Occ=0.000000D+00 E= 2.092069D-01 MO Center= -7.0D-01, -8.5D-01, 4.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.281104 3 H s 9 1.170176 1 C pz - 30 -1.150108 6 C s 22 -0.835663 4 H s - 24 -0.814246 5 H s 35 0.617598 7 H s - 37 0.598486 8 H s 15 0.437880 2 C s - 18 -0.328756 2 C pz 5 0.306369 1 C pz + 20 1.280898 3 H s 9 1.170035 1 C pz + 30 -1.150490 6 C s 22 -0.835658 4 H s + 24 -0.814207 5 H s 35 0.617797 7 H s + 37 0.598764 8 H s 15 0.437750 2 C s + 18 -0.328674 2 C pz 5 0.306332 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.423968D-01 + Vector 25 Occ=0.000000D+00 E= 2.423978D-01 MO Center= 2.3D-01, -2.4D-01, 3.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.048053 7 H s 24 -0.947515 5 H s - 52 0.859194 12 H s 46 -0.809231 10 C px - 50 -0.750836 11 H s 22 0.746327 4 H s - 37 -0.743555 8 H s 7 0.621787 1 C px - 8 -0.620340 1 C py 32 0.617537 6 C py + 35 1.048086 7 H s 24 -0.947556 5 H s + 52 0.859193 12 H s 46 -0.809245 10 C px + 50 -0.750838 11 H s 22 0.746251 4 H s + 37 -0.743534 8 H s 7 0.621820 1 C px + 8 -0.620288 1 C py 32 0.617543 6 C py - Vector 26 Occ=0.000000D+00 E= 2.581798D-01 + Vector 26 Occ=0.000000D+00 E= 2.581799D-01 MO Center= -4.0D-01, -1.8D-01, 9.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.900261 2 C s 6 -1.219742 1 C s - 7 -1.039787 1 C px 45 -0.872935 10 C s - 47 0.870017 10 C py 30 -0.761975 6 C s - 16 -0.742143 2 C px 8 -0.678075 1 C py - 35 0.524943 7 H s 31 0.483056 6 C px + 15 2.900251 2 C s 6 -1.219686 1 C s + 7 -1.039751 1 C px 45 -0.872981 10 C s + 47 0.870031 10 C py 30 -0.762025 6 C s + 16 -0.742117 2 C px 8 -0.678087 1 C py + 35 0.525014 7 H s 31 0.483051 6 C px - Vector 27 Occ=0.000000D+00 E= 3.509826D-01 + Vector 27 Occ=0.000000D+00 E= 3.509841D-01 MO Center= 3.7D-01, 1.2D-01, -1.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.815071 2 C py 45 -1.575377 10 C s - 16 1.520662 2 C px 47 1.482802 10 C py - 32 -1.338330 6 C py 7 1.168382 1 C px - 37 1.109872 8 H s 6 1.054153 1 C s - 15 1.025693 2 C s 35 -1.002897 7 H s + 17 1.815074 2 C py 45 -1.575319 10 C s + 16 1.520644 2 C px 47 1.482768 10 C py + 32 -1.338351 6 C py 7 1.168404 1 C px + 37 1.109908 8 H s 6 1.054162 1 C s + 15 1.025584 2 C s 35 -1.002959 7 H s - Vector 28 Occ=0.000000D+00 E= 4.210090D-01 + Vector 28 Occ=0.000000D+00 E= 4.210121D-01 MO Center= 1.0D+00, -5.2D-01, 3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.827795 6 C s 16 -2.499091 2 C px - 31 -2.431139 6 C px 15 -2.074796 2 C s - 17 1.611169 2 C py 32 1.097535 6 C py - 8 -0.843234 1 C py 46 0.829883 10 C px - 18 -0.783929 2 C pz 52 -0.706722 12 H s + 30 2.827814 6 C s 16 -2.499120 2 C px + 31 -2.431156 6 C px 15 -2.074837 2 C s + 17 1.611118 2 C py 32 1.097533 6 C py + 8 -0.843243 1 C py 46 0.829874 10 C px + 18 -0.783967 2 C pz 52 -0.706712 12 H s - Vector 29 Occ=0.000000D+00 E= 6.474631D-01 + Vector 29 Occ=0.000000D+00 E= 6.474641D-01 MO Center= -4.9D-01, 6.8D-02, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.568629 1 C py 46 -0.478300 10 C px - 4 -0.457752 1 C py 47 -0.420934 10 C py - 42 0.415200 10 C px 23 0.374360 5 H s - 9 -0.360639 1 C pz 27 -0.328326 6 C px - 43 0.328286 10 C py 21 -0.303695 4 H s + 8 0.568616 1 C py 46 -0.478283 10 C px + 4 -0.457752 1 C py 47 -0.420910 10 C py + 42 0.415208 10 C px 23 0.374357 5 H s + 9 -0.360659 1 C pz 27 -0.328329 6 C px + 43 0.328273 10 C py 21 -0.303693 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.758514D-01 + MO Center= -4.5D-01, -5.3D-01, 3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.967051 1 C px 3 -0.683785 1 C px + 16 0.600089 2 C px 46 -0.502569 10 C px + 32 -0.471711 6 C py 15 -0.394591 2 C s + 6 0.387988 1 C s 9 -0.377146 1 C pz + 31 -0.347886 6 C px 39 0.300083 9 H s + + Vector 31 Occ=0.000000D+00 E= 7.204631D-01 + MO Center= -1.6D-01, -8.0D-02, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.654959 1 C py 7 0.577257 1 C px + 16 0.560088 2 C px 15 -0.548523 2 C s + 48 0.478843 10 C pz 47 -0.456583 10 C py + 44 -0.454249 10 C pz 9 0.423807 1 C pz + 14 -0.397225 2 C pz 3 -0.372119 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.380123D-01 + MO Center= -4.8D-02, 2.7D-01, -1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.755734 10 C py 9 0.650561 1 C pz + 44 0.498675 10 C pz 48 -0.452677 10 C pz + 16 -0.424991 2 C px 43 -0.417577 10 C py + 5 -0.361410 1 C pz 17 0.357770 2 C py + 29 -0.356722 6 C pz 14 -0.341240 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.863499D-01 + MO Center= 7.4D-01, -8.6D-02, -4.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.139886 2 C pz 33 -0.831435 6 C pz + 39 0.781479 9 H s 38 -0.633212 9 H s + 29 0.578592 6 C pz 9 -0.495087 1 C pz + 14 -0.481411 2 C pz 31 0.414786 6 C px + 45 0.329951 10 C s 36 -0.289648 8 H s + + Vector 34 Occ=0.000000D+00 E= 7.941460D-01 + MO Center= 3.3D-01, -3.3D-01, 2.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.877970 1 C pz 16 -0.639317 2 C px + 29 0.558274 6 C pz 28 0.511000 6 C py + 32 -0.511126 6 C py 30 0.483116 6 C s + 33 -0.467151 6 C pz 5 -0.381135 1 C pz + 18 -0.367069 2 C pz 19 0.359874 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.025129D-01 + MO Center= 3.2D-01, 8.3D-01, -1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.002485 10 C py 48 0.996446 10 C pz + 44 -0.765164 10 C pz 30 0.710879 6 C s + 16 -0.655712 2 C px 39 0.622269 9 H s + 17 0.513323 2 C py 8 -0.498600 1 C py + 18 -0.431447 2 C pz 43 -0.409644 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.536993D-01 + MO Center= 2.0D-01, -2.7D-01, 2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.091534 2 C py 47 0.883854 10 C py + 18 -0.790589 2 C pz 7 0.622984 1 C px + 13 -0.598178 2 C py 34 0.513378 7 H s + 45 -0.458746 10 C s 14 0.433525 2 C pz + 8 0.388627 1 C py 16 0.383099 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.669519D-01 + MO Center= 6.2D-01, -3.7D-01, 2.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.821894 2 C px 7 0.703086 1 C px + 12 -0.687747 2 C px 36 -0.581849 8 H s + 31 0.536904 6 C px 27 -0.422295 6 C px + 34 -0.370021 7 H s 17 0.357616 2 C py + 39 -0.355292 9 H s 48 -0.351706 10 C pz + + Vector 38 Occ=0.000000D+00 E= 9.100062D-01 + MO Center= -3.8D-01, -7.5D-02, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.576686 2 C py 8 -1.308943 1 C py + 30 0.893559 6 C s 16 -0.757668 2 C px + 22 0.724182 4 H s 45 -0.682249 10 C s + 50 0.678555 11 H s 48 -0.659665 10 C pz + 7 0.650129 1 C px 39 -0.608680 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.723339D-01 + MO Center= 4.1D-01, 4.4D-01, -3.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.484290 2 C px 46 -1.313038 10 C px + 52 0.960440 12 H s 30 -0.848038 6 C s + 6 0.843277 1 C s 32 -0.698070 6 C py + 37 0.651691 8 H s 39 -0.610270 9 H s + 50 -0.570171 11 H s 42 0.561835 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.913430D-01 + MO Center= -5.7D-01, -3.5D-01, -1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.167214 1 C pz 24 -0.898855 5 H s + 17 0.892716 2 C py 8 -0.846251 1 C py + 20 0.831844 3 H s 46 -0.790940 10 C px + 45 -0.747934 10 C s 7 0.672747 1 C px + 5 -0.621797 1 C pz 18 -0.602748 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.020672D+00 + MO Center= -2.4D-01, 4.4D-01, -1.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.018794 11 H s 46 0.906211 10 C px + 32 0.684584 6 C py 49 -0.685527 11 H s + 18 -0.668834 2 C pz 17 -0.606276 2 C py + 16 -0.586718 2 C px 20 0.542102 3 H s + 6 -0.508500 1 C s 52 -0.492302 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.060250D+00 + MO Center= -5.1D-01, -4.4D-01, 1.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.126398 4 H s 32 1.093243 6 C py + 35 0.916389 7 H s 37 -0.817670 8 H s + 20 -0.765077 3 H s 8 -0.702823 1 C py + 21 -0.627576 4 H s 46 -0.615050 10 C px + 50 -0.599101 11 H s 31 0.555143 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.076415D+00 + MO Center= 4.1D-01, -5.7D-01, 1.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.115096 8 H s 35 -0.907355 7 H s + 20 -0.863853 3 H s 32 -0.734300 6 C py + 31 -0.702514 6 C px 33 0.616389 6 C pz + 19 0.588884 3 H s 36 -0.508257 8 H s + 39 0.506944 9 H s 52 -0.504680 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.091613D+00 + MO Center= -8.1D-01, -7.0D-01, 3.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.918330 5 H s 24 -0.750356 5 H s + 46 0.717796 10 C px 32 -0.673636 6 C py + 21 -0.588484 4 H s 31 -0.527641 6 C px + 22 0.447771 4 H s 17 -0.436978 2 C py + 37 0.404401 8 H s 45 0.386398 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.129817D+00 + MO Center= -7.5D-01, 2.3D-01, -1.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.244461 2 C py 47 1.005065 10 C py + 24 0.903113 5 H s 52 -0.777975 12 H s + 46 0.744833 10 C px 50 -0.713887 11 H s + 49 0.683324 11 H s 30 0.642845 6 C s + 9 -0.583860 1 C pz 6 -0.577889 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.138957D+00 + MO Center= 7.8D-01, 5.0D-02, 1.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028502 6 C px 35 -0.958173 7 H s + 17 -0.885130 2 C py 47 -0.872639 10 C py + 52 0.787106 12 H s 37 -0.768846 8 H s + 51 -0.720487 12 H s 32 -0.641049 6 C py + 24 0.625556 5 H s 33 0.527589 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.183342D+00 + MO Center= 2.2D-01, 3.1D-01, -6.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.050064 2 C px 30 -1.840054 6 C s + 31 1.141957 6 C px 46 -0.935932 10 C px + 15 0.901524 2 C s 6 0.895321 1 C s + 17 -0.842420 2 C py 18 0.718473 2 C pz + 45 0.711095 10 C s 12 -0.686502 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.468444D+00 + MO Center= 3.8D-01, -4.7D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.074669 2 C px 17 1.771789 2 C py + 30 -1.719403 6 C s 45 -1.709797 10 C s + 32 -1.421597 6 C py 31 -0.857124 6 C px + 26 0.832524 6 C s 37 0.816597 8 H s + 7 0.789701 1 C px 11 0.732775 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.505762D+00 + MO Center= 8.2D-01, -5.6D-01, 3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.524228 2 C py 30 2.418309 6 C s + 6 1.571395 1 C s 45 -1.459539 10 C s + 18 -1.417859 2 C pz 32 -1.362411 6 C py + 26 -1.179604 6 C s 31 -1.146285 6 C px + 35 -1.030593 7 H s 33 0.923747 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.724701D+00 + MO Center= 2.0D-01, 7.0D-01, -1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.611614 10 C s 15 -1.976257 2 C s + 6 1.830583 1 C s 41 -1.696366 10 C s + 30 -0.986061 6 C s 17 -0.861090 2 C py + 2 -0.712756 1 C s 16 0.712359 2 C px + 52 -0.677437 12 H s 47 -0.630515 10 C py + + Vector 51 Occ=0.000000D+00 E= 1.842425D+00 + MO Center= 1.3D-01, -2.6D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.427341 2 C s 30 -3.414725 6 C s + 6 2.720542 1 C s 45 -2.252418 10 C s + 16 2.227344 2 C px 11 -1.219167 2 C s + 2 -1.147808 1 C s 32 -1.134033 6 C py + 26 1.017966 6 C s 17 0.914533 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.073359D+00 + MO Center= -4.4D-01, -3.0D-01, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.066486 1 C s 15 -3.735666 2 C s + 30 1.642879 6 C s 2 -1.462995 1 C s + 11 1.365880 2 C s 17 1.185133 2 C py + 45 -1.032746 10 C s 7 0.856571 1 C px + 41 0.766744 10 C s 16 0.639403 2 C px center of mass -------------- - x = 0.12695362 y = -0.17415113 z = 0.07037557 + x = 0.12695757 y = -0.17415328 z = 0.07037290 moments of inertia (a.u.) ------------------ - 194.515648231354 -18.769989178986 -10.779792118086 - -18.769989178986 231.972341872507 57.519738835565 - -10.779792118086 57.519738835565 349.828954990283 + 194.515876355102 -18.769847139437 -10.780997262041 + -18.769847139437 231.972447188401 57.519961208644 + -10.780997262041 57.519961208644 349.828427485123 Multipole analysis of the density --------------------------------- @@ -41860,19 +67547,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.262632 -1.727085 -1.727085 3.191538 - 1 0 1 0 0.061582 2.825380 2.825380 -5.589177 - 1 0 0 1 -0.029914 -0.903869 -0.903869 1.777825 + 1 1 0 0 -0.262682 -1.727160 -1.727160 3.191639 + 1 0 1 0 0.061658 2.825445 2.825445 -5.589232 + 1 0 0 1 -0.029822 -0.903789 -0.903789 1.777757 - 2 2 0 0 -19.521387 -72.651592 -72.651592 125.781797 - 2 1 1 0 0.660949 -6.022626 -6.022626 12.706201 - 2 1 0 1 -0.338412 -3.229230 -3.229230 6.120049 - 2 0 2 0 -19.637926 -60.905925 -60.905925 102.173924 - 2 0 1 1 0.244023 17.821437 17.821437 -35.398851 - 2 0 0 2 -21.171893 -24.713545 -24.713545 28.255198 + 2 2 0 0 -19.521433 -72.651497 -72.651497 125.781560 + 2 1 1 0 0.660938 -6.022586 -6.022586 12.706109 + 2 1 0 1 -0.338404 -3.229530 -3.229530 6.120657 + 2 0 2 0 -19.637651 -60.905721 -60.905721 102.173790 + 2 0 1 1 0.243972 17.821403 17.821403 -35.398834 + 2 0 0 2 -21.172058 -24.713708 -24.713708 28.255358 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -41893,28 +67641,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.319578 -1.455257 0.325224 -0.001299 0.001232 -0.006843 - 2 C 0.242354 -0.184385 0.239893 -0.007442 0.019827 -0.040605 - 3 H -2.868417 -2.185465 -1.531798 -0.001317 -0.000794 0.002560 - 4 H -3.801140 -0.154081 0.925902 0.001442 -0.002803 -0.002265 - 5 H -2.246249 -3.032512 1.630091 0.002065 0.006130 -0.003923 - 6 C 2.418241 -1.347167 0.769483 -0.001717 -0.001795 -0.025246 - 7 H 2.430239 -2.988385 1.937198 -0.003821 0.019149 0.003233 - 8 H 4.175059 -0.318621 0.529031 -0.002932 0.002514 -0.001946 - 9 H 0.632184 0.384362 -2.703653 0.026555 -0.087544 0.002869 - 10 C 0.314250 2.292971 -0.972818 -0.012219 0.024753 0.042666 - 11 H -1.199366 3.612489 -0.320184 0.000345 0.014587 0.029691 - 12 H 2.137625 3.256063 -0.859450 0.000338 0.004745 -0.000193 + 1 C -2.319568 -1.455261 0.325214 -0.001297 0.001230 -0.006844 + 2 C 0.242365 -0.184404 0.239872 -0.007436 0.019816 -0.040606 + 3 H -2.868426 -2.185464 -1.531808 -0.001317 -0.000793 0.002560 + 4 H -3.801129 -0.154073 0.925905 0.001439 -0.002801 -0.002263 + 5 H -2.246243 -3.032508 1.630084 0.002065 0.006132 -0.003922 + 6 C 2.418249 -1.347156 0.769509 -0.001713 -0.001793 -0.025239 + 7 H 2.430231 -2.988380 1.937184 -0.003822 0.019154 0.003229 + 8 H 4.175048 -0.318614 0.529036 -0.002937 0.002511 -0.001947 + 9 H 0.632168 0.384357 -2.703644 0.026554 -0.087539 0.002875 + 10 C 0.314241 2.292972 -0.972827 -0.012219 0.024748 0.042654 + 11 H -1.199363 3.612492 -0.320147 0.000343 0.014590 0.029695 + 12 H 2.137628 3.256053 -0.859458 0.000340 0.004746 -0.000191 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.26721747907584 + neb: final energy -156.26721651831900 neb: running bead 8 NWChem DFT Module @@ -41924,6 +67672,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -41940,9 +67698,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -41971,7 +67729,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -41983,314 +67741,574 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 286.6 - Time prior to 1st pass: 286.6 + Time after variat. SCF: 50.1 + Time prior to 1st pass: 50.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215556 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.938D+05 #integrals = 8.886D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149543 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3324022782 -2.77D+02 6.31D-04 7.53D-04 287.2 - d= 0,ls=0.0,diis 2 -156.3325504305 -1.48D-04 1.93D-04 4.00D-05 287.6 - d= 0,ls=0.0,diis 3 -156.3325513690 -9.39D-07 8.73D-05 3.86D-05 287.9 - d= 0,ls=0.0,diis 4 -156.3325562013 -4.83D-06 9.97D-06 2.10D-07 288.2 - d= 0,ls=0.0,diis 5 -156.3325562321 -3.08D-08 3.53D-06 2.14D-08 288.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3325562338 -1.66D-09 1.66D-06 1.19D-08 288.8 - d= 0,ls=0.0,diis 7 -156.3325562354 -1.61D-09 3.67D-07 8.53D-11 289.1 + d= 0,ls=0.0,diis 1 -156.3324018924 -2.77D+02 6.31D-04 7.54D-04 50.1 + d= 0,ls=0.0,diis 2 -156.3325501942 -1.48D-04 1.94D-04 4.00D-05 50.2 + d= 0,ls=0.0,diis 3 -156.3325511118 -9.18D-07 8.80D-05 3.88D-05 50.2 + d= 0,ls=0.0,diis 4 -156.3325559734 -4.86D-06 1.06D-05 2.47D-07 50.2 + d= 0,ls=0.0,diis 5 -156.3325560026 -2.91D-08 4.95D-06 6.51D-08 50.3 - Total DFT energy = -156.332556235412 - One electron energy = -447.629294167421 - Coulomb energy = 195.083751764330 - Exchange-Corr. energy = -24.601703281289 - Nuclear repulsion energy = 120.814689448970 + Total DFT energy = -156.332556002577 + One electron energy = -447.629292306480 + Coulomb energy = 195.083691713424 + Exchange-Corr. energy = -24.601704372007 + Nuclear repulsion energy = 120.814748962486 - Numeric. integr. density = 31.999971381278 + Numeric. integr. density = 31.999971378944 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009087D+01 + Vector 1 Occ=2.000000D+00 E=-1.012683D+01 + MO Center= 1.4D-01, -1.2D-01, 1.5D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985089 2 C s 11 0.111060 2 C s + 15 -0.098413 2 C s 30 0.033363 6 C s + 40 -0.032157 10 C s 1 -0.030189 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011909D+01 + MO Center= 1.8D-01, 1.2D+00, -5.8D-01, r^2= 5.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.984183 10 C s 41 0.111968 10 C s + 45 -0.091447 10 C s 1 -0.057489 1 C s + 10 0.030515 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011432D+01 + MO Center= -1.2D+00, -7.9D-01, 1.8D-01, r^2= 5.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.984207 1 C s 2 0.112287 1 C s + 6 -0.094507 1 C s 40 0.055813 10 C s + 10 0.031575 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009086D+01 MO Center= 1.3D+00, -7.0D-01, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985378 6 C s + 25 0.985378 6 C s 26 0.106944 6 C s + 30 -0.082524 6 C s 15 0.025541 2 C s - Vector 5 Occ=2.000000D+00 E=-8.185857D-01 + Vector 5 Occ=2.000000D+00 E=-8.185904D-01 MO Center= 1.3D-01, -3.5D-02, -9.9D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.350826 2 C s 45 0.254893 10 C s - 6 0.204579 1 C s 30 0.174793 6 C s - 11 0.168337 2 C s 10 -0.164848 2 C s + 15 0.350834 2 C s 45 0.254897 10 C s + 6 0.204582 1 C s 30 0.174775 6 C s + 11 0.168339 2 C s 10 -0.164850 2 C s + 40 -0.108644 10 C s 26 0.106216 6 C s + 41 0.106642 10 C s 25 -0.095847 6 C s - Vector 6 Occ=2.000000D+00 E=-6.953341D-01 + Vector 6 Occ=2.000000D+00 E=-6.953380D-01 MO Center= -6.9D-01, -2.9D-01, 2.3D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.547719 1 C s 45 -0.339727 10 C s - 1 -0.178575 1 C s 2 0.168657 1 C s + 6 0.547710 1 C s 45 -0.339755 10 C s + 1 -0.178571 1 C s 2 0.168653 1 C s + 12 -0.119589 2 C px 40 0.111186 10 C s + 23 0.107800 5 H s 41 -0.104199 10 C s + 19 0.101665 3 H s 21 0.101932 4 H s - Vector 7 Occ=2.000000D+00 E=-6.756556D-01 + Vector 7 Occ=2.000000D+00 E=-6.756538D-01 MO Center= 6.1D-01, -5.9D-02, 1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.417731 6 C s 45 -0.379934 10 C s - 26 0.173833 6 C s 25 -0.166678 6 C s + 30 0.417726 6 C s 45 -0.379908 10 C s + 26 0.173835 6 C s 25 -0.166680 6 C s + 12 0.143347 2 C px 6 -0.129300 1 C s + 13 -0.125486 2 C py 40 0.124597 10 C s + 41 -0.120130 10 C s 34 0.104049 7 H s - Vector 8 Occ=2.000000D+00 E=-5.177909D-01 + Vector 8 Occ=2.000000D+00 E=-5.177900D-01 MO Center= 3.6D-01, -4.1D-02, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.471555 2 C s 30 -0.262846 6 C s - 45 -0.243685 10 C s 6 -0.184824 1 C s - 43 -0.175167 10 C py 27 -0.168602 6 C px - 3 0.151914 1 C px + 15 0.471552 2 C s 30 -0.262849 6 C s + 45 -0.243687 10 C s 6 -0.184827 1 C s + 43 -0.175175 10 C py 27 -0.168579 6 C px + 3 0.151920 1 C px 10 -0.126634 2 C s + 11 0.125547 2 C s 36 -0.120444 8 H s - Vector 9 Occ=2.000000D+00 E=-4.625315D-01 - MO Center= 5.7D-03, 2.5D-01, -1.6D-01, r^2= 3.1D+00 + Vector 9 Occ=2.000000D+00 E=-4.625329D-01 + MO Center= 5.5D-03, 2.5D-01, -1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.202953 10 C py 49 0.163519 11 H s + 43 0.202953 10 C py 49 0.163526 11 H s + 14 0.146262 2 C pz 47 0.138884 10 C py + 5 0.130743 1 C pz 50 0.123117 11 H s + 3 0.122488 1 C px 27 -0.122644 6 C px + 19 -0.119097 3 H s 38 -0.117072 9 H s - Vector 10 Occ=2.000000D+00 E=-4.464241D-01 + Vector 10 Occ=2.000000D+00 E=-4.464242D-01 MO Center= 2.6D-01, -1.9D-01, 1.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.198992 2 C px 4 0.197183 1 C py - 42 -0.195364 10 C px 27 0.186900 6 C px - 30 0.170116 6 C s + 12 -0.198972 2 C px 4 0.197195 1 C py + 42 -0.195361 10 C px 27 0.186916 6 C px + 30 0.170146 6 C s 16 -0.148052 2 C px + 46 -0.141978 10 C px 51 -0.141621 12 H s + 23 -0.138705 5 H s 8 0.137064 1 C py - Vector 11 Occ=2.000000D+00 E=-4.359204D-01 + Vector 11 Occ=2.000000D+00 E=-4.359211D-01 MO Center= 5.6D-02, -2.6D-01, 7.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.218233 6 C py 44 0.181015 10 C pz + 28 0.218245 6 C py 44 0.181003 10 C pz + 21 0.148557 4 H s 13 0.144053 2 C py + 32 0.143329 6 C py 3 -0.140750 1 C px + 34 -0.140687 7 H s 4 0.134585 1 C py + 38 -0.134088 9 H s 39 -0.133535 9 H s - Vector 12 Occ=2.000000D+00 E=-3.936929D-01 + Vector 12 Occ=2.000000D+00 E=-3.936955D-01 MO Center= -8.4D-01, -3.2D-01, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.311804 1 C pz 9 0.248544 1 C pz - 19 -0.213502 3 H s 20 -0.197377 3 H s + 5 0.311803 1 C pz 9 0.248544 1 C pz + 19 -0.213502 3 H s 20 -0.197378 3 H s + 43 -0.139334 10 C py 44 -0.129010 10 C pz + 47 -0.125496 10 C py 49 -0.122945 11 H s + 38 0.119976 9 H s 21 0.111534 4 H s - Vector 13 Occ=2.000000D+00 E=-3.716043D-01 + Vector 13 Occ=2.000000D+00 E=-3.716038D-01 MO Center= -2.9D-01, -4.9D-01, 3.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.218707 1 C py 27 -0.206012 6 C px - 23 -0.184197 5 H s 3 -0.178258 1 C px - 8 0.178976 1 C py 24 -0.169310 5 H s - 21 0.164942 4 H s 22 0.162169 4 H s - 36 -0.151190 8 H s 37 -0.150781 8 H s + 4 0.218722 1 C py 27 -0.206007 6 C px + 23 -0.184205 5 H s 3 -0.178222 1 C px + 8 0.178989 1 C py 24 -0.169318 5 H s + 21 0.164932 4 H s 22 0.162158 4 H s + 36 -0.151186 8 H s 37 -0.150776 8 H s - Vector 14 Occ=2.000000D+00 E=-3.503171D-01 + Vector 14 Occ=2.000000D+00 E=-3.503204D-01 MO Center= 6.0D-02, 3.8D-01, -1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.248264 2 C px 42 -0.248068 10 C px - 3 -0.223967 1 C px 52 -0.213090 12 H s - 46 -0.203137 10 C px 51 -0.192512 12 H s - 7 -0.174487 1 C px 27 -0.159976 6 C px - 16 0.152239 2 C px + 12 0.248272 2 C px 42 -0.248064 10 C px + 3 -0.223973 1 C px 52 -0.213079 12 H s + 46 -0.203136 10 C px 51 -0.192505 12 H s + 7 -0.174491 1 C px 27 -0.159998 6 C px + 16 0.152245 2 C px 4 -0.127626 1 C py - Vector 15 Occ=2.000000D+00 E=-3.257963D-01 - MO Center= 3.0D-01, 1.4D-01, -6.7D-02, r^2= 3.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.257984D-01 + MO Center= 3.0D-01, 1.4D-01, -6.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.283019 2 C py 44 0.238816 10 C pz - 17 0.208388 2 C py 48 0.195657 10 C pz - 43 -0.181088 10 C py 35 0.168596 7 H s - 39 -0.153981 9 H s 29 0.152811 6 C pz + 13 0.283011 2 C py 44 0.238801 10 C pz + 17 0.208380 2 C py 48 0.195644 10 C pz + 43 -0.181087 10 C py 35 0.168608 7 H s + 39 -0.153978 9 H s 29 0.152814 6 C pz + 34 0.147878 7 H s 28 -0.140220 6 C py - Vector 16 Occ=2.000000D+00 E=-2.297147D-01 + Vector 16 Occ=2.000000D+00 E=-2.297137D-01 MO Center= 6.5D-01, -3.3D-01, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.321664 6 C pz 18 0.315743 2 C pz - 29 0.291354 6 C pz 14 0.289543 2 C pz - 32 0.206609 6 C py 28 0.194921 6 C py - 39 0.166060 9 H s + 33 0.321653 6 C pz 18 0.315755 2 C pz + 29 0.291346 6 C pz 14 0.289553 2 C pz + 32 0.206604 6 C py 28 0.194918 6 C py + 39 0.166067 9 H s 44 -0.149834 10 C pz + 48 -0.140668 10 C pz 20 0.120906 3 H s - Vector 17 Occ=0.000000D+00 E= 3.883549D-02 + Vector 17 Occ=0.000000D+00 E= 3.883639D-02 MO Center= 4.8D-01, -4.1D-01, 1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.601489 2 C pz 33 -0.538188 6 C pz - 20 0.414431 3 H s 14 0.345923 2 C pz - 39 0.325505 9 H s 32 -0.321322 6 C py - 29 -0.270151 6 C pz 17 0.246706 2 C py - 28 -0.170497 6 C py 9 0.160304 1 C pz + 18 0.601479 2 C pz 33 -0.538199 6 C pz + 20 0.414447 3 H s 14 0.345918 2 C pz + 39 0.325545 9 H s 32 -0.321322 6 C py + 29 -0.270153 6 C pz 17 0.246697 2 C py + 28 -0.170497 6 C py 9 0.160315 1 C pz - Vector 18 Occ=0.000000D+00 E= 9.843280D-02 + Vector 18 Occ=0.000000D+00 E= 9.842726D-02 MO Center= -2.1D-01, 5.9D-01, -7.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.246478 10 C s 39 -1.037894 9 H s - 6 0.766978 1 C s 50 -0.720044 11 H s - 22 -0.530892 4 H s 48 -0.497947 10 C pz - 20 -0.478160 3 H s 30 0.388546 6 C s - 7 -0.359976 1 C px 37 -0.291397 8 H s + 45 1.246462 10 C s 39 -1.037974 9 H s + 6 0.766889 1 C s 50 -0.719984 11 H s + 22 -0.530860 4 H s 48 -0.498018 10 C pz + 20 -0.478116 3 H s 30 0.388478 6 C s + 7 -0.359961 1 C px 37 -0.291328 8 H s - Vector 19 Occ=0.000000D+00 E= 1.408710D-01 + Vector 19 Occ=0.000000D+00 E= 1.408707D-01 MO Center= 3.3D-01, -4.9D-02, 6.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.012755 1 C s 24 -0.991613 5 H s - 52 -0.966862 12 H s 37 -0.679674 8 H s - 46 0.643835 10 C px 30 0.574234 6 C s - 39 0.522405 9 H s 31 0.482752 6 C px - 35 -0.445414 7 H s 8 -0.363609 1 C py + 6 1.012928 1 C s 24 -0.991656 5 H s + 52 -0.966867 12 H s 37 -0.679635 8 H s + 46 0.643785 10 C px 30 0.574202 6 C s + 39 0.522390 9 H s 31 0.482731 6 C px + 35 -0.445399 7 H s 8 -0.363604 1 C py - Vector 20 Occ=0.000000D+00 E= 1.696938D-01 + Vector 20 Occ=0.000000D+00 E= 1.696945D-01 MO Center= 5.2D-01, -3.9D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.003299 7 H s 37 -0.855887 8 H s - 24 0.805610 5 H s 32 0.642785 6 C py - 52 -0.611548 12 H s 8 0.602831 1 C py - 50 0.552911 11 H s 46 0.500374 10 C px - 33 -0.415840 6 C pz 48 -0.391898 10 C pz + 35 1.003208 7 H s 37 -0.855859 8 H s + 24 0.805578 5 H s 32 0.642728 6 C py + 52 -0.611609 12 H s 8 0.602794 1 C py + 50 0.553038 11 H s 46 0.500455 10 C px + 33 -0.415812 6 C pz 48 -0.391943 10 C pz - Vector 21 Occ=0.000000D+00 E= 1.746683D-01 + Vector 21 Occ=0.000000D+00 E= 1.746638D-01 MO Center= -1.0D+00, 1.7D-01, -9.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.432610 4 H s 6 -1.139893 1 C s - 39 -0.857824 9 H s 45 0.749055 10 C s - 8 -0.638451 1 C py 52 -0.561679 12 H s - 7 0.548295 1 C px 46 0.458860 10 C px - 50 0.453046 11 H s 48 -0.437676 10 C pz + 22 1.432604 4 H s 6 -1.139873 1 C s + 39 -0.857730 9 H s 45 0.748942 10 C s + 8 -0.638508 1 C py 52 -0.561634 12 H s + 7 0.548286 1 C px 46 0.458863 10 C px + 50 0.453099 11 H s 48 -0.437626 10 C pz - Vector 22 Occ=0.000000D+00 E= 1.829071D-01 - MO Center= -5.2D-01, 9.9D-02, -2.8D-01, r^2= 5.6D+00 + Vector 22 Occ=0.000000D+00 E= 1.829064D-01 + MO Center= -5.2D-01, 1.0D-01, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.425716 1 C s 50 1.135703 11 H s - 20 -1.108161 3 H s 45 -0.762322 10 C s - 47 -0.672840 10 C py 24 -0.576654 5 H s - 30 -0.562905 6 C s 37 0.516570 8 H s - 48 -0.453600 10 C pz 9 -0.408809 1 C pz + 6 1.425643 1 C s 50 1.135736 11 H s + 20 -1.108198 3 H s 45 -0.762437 10 C s + 47 -0.672870 10 C py 24 -0.576606 5 H s + 30 -0.562757 6 C s 37 0.516506 8 H s + 48 -0.453574 10 C pz 9 -0.408870 1 C pz - Vector 23 Occ=0.000000D+00 E= 2.018413D-01 + Vector 23 Occ=0.000000D+00 E= 2.018445D-01 MO Center= 1.1D+00, 1.9D-02, 3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.734333 6 C s 45 -1.271676 10 C s - 37 -1.056569 8 H s 35 -1.046350 7 H s - 52 0.908103 12 H s 50 0.617492 11 H s - 6 -0.483262 1 C s 17 0.402175 2 C py - 48 -0.395482 10 C pz 31 0.310904 6 C px + 30 1.734383 6 C s 45 -1.271704 10 C s + 37 -1.056620 8 H s 35 -1.046386 7 H s + 52 0.908083 12 H s 50 0.617405 11 H s + 6 -0.483305 1 C s 17 0.402158 2 C py + 48 -0.395422 10 C pz 31 0.310944 6 C px - Vector 24 Occ=0.000000D+00 E= 2.100975D-01 + Vector 24 Occ=0.000000D+00 E= 2.100931D-01 MO Center= -1.1D+00, -4.5D-01, -2.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.367879 3 H s 9 1.191879 1 C pz - 22 -0.870032 4 H s 24 -0.668029 5 H s - 50 0.627109 11 H s 39 -0.580923 9 H s - 15 0.516194 2 C s 45 -0.492944 10 C s - 48 -0.442693 10 C pz 30 -0.371363 6 C s + 20 1.367794 3 H s 9 1.191859 1 C pz + 22 -0.870124 4 H s 24 -0.668058 5 H s + 50 0.627149 11 H s 39 -0.580842 9 H s + 15 0.516153 2 C s 45 -0.492997 10 C s + 48 -0.442647 10 C pz 30 -0.371454 6 C s - Vector 25 Occ=0.000000D+00 E= 2.375610D-01 + Vector 25 Occ=0.000000D+00 E= 2.375620D-01 MO Center= 1.2D-01, -3.3D-01, 3.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.065512 5 H s 35 -0.975889 7 H s - 52 -0.849888 12 H s 46 0.779085 10 C px - 22 -0.719967 4 H s 50 0.692537 11 H s - 8 0.678207 1 C py 45 0.661939 10 C s - 37 0.646862 8 H s 7 -0.586967 1 C px + 24 1.065489 5 H s 35 -0.975904 7 H s + 52 -0.849881 12 H s 46 0.779092 10 C px + 22 -0.719942 4 H s 50 0.692549 11 H s + 8 0.678171 1 C py 45 0.661945 10 C s + 37 0.646850 8 H s 7 -0.586991 1 C px - Vector 26 Occ=0.000000D+00 E= 2.615291D-01 + Vector 26 Occ=0.000000D+00 E= 2.615257D-01 MO Center= -3.5D-01, -1.2D-01, -1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.912304 2 C s 6 -1.157568 1 C s - 7 -1.041194 1 C px 45 -1.021712 10 C s - 47 0.992154 10 C py 30 -0.729540 6 C s - 16 -0.691112 2 C px 8 -0.618446 1 C py - 31 0.398022 6 C px 46 0.367796 10 C px + 15 2.912272 2 C s 6 -1.157556 1 C s + 7 -1.041184 1 C px 45 -1.021692 10 C s + 47 0.992154 10 C py 30 -0.729559 6 C s + 16 -0.691138 2 C px 8 -0.618464 1 C py + 31 0.397976 6 C px 46 0.367818 10 C px - Vector 27 Occ=0.000000D+00 E= 3.448690D-01 + Vector 27 Occ=0.000000D+00 E= 3.448692D-01 MO Center= 3.5D-01, -1.6D-02, 2.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.787882 2 C py 45 -1.465704 10 C s - 16 1.447295 2 C px 32 -1.291794 6 C py - 47 1.289285 10 C py 7 1.210338 1 C px - 37 1.165372 8 H s 6 1.130226 1 C s - 35 -1.072840 7 H s 18 -0.717065 2 C pz + 17 1.787885 2 C py 45 -1.465676 10 C s + 16 1.447274 2 C px 32 -1.291817 6 C py + 47 1.289281 10 C py 7 1.210334 1 C px + 37 1.165399 8 H s 6 1.130221 1 C s + 35 -1.072874 7 H s 18 -0.717057 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.281436D-01 + Vector 28 Occ=0.000000D+00 E= 4.281500D-01 MO Center= 1.1D+00, -5.7D-01, 3.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.951870 6 C s 16 -2.599652 2 C px - 31 -2.483579 6 C px 15 -2.315539 2 C s - 17 1.437524 2 C py 32 1.169825 6 C py - 18 -0.928433 2 C pz 8 -0.852646 1 C py - 46 0.814945 10 C px 33 -0.742276 6 C pz + 30 2.951939 6 C s 16 -2.599665 2 C px + 31 -2.483604 6 C px 15 -2.315645 2 C s + 17 1.437531 2 C py 32 1.169850 6 C py + 18 -0.928429 2 C pz 8 -0.852640 1 C py + 46 0.814949 10 C px 33 -0.742299 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.487038D-01 + Vector 29 Occ=0.000000D+00 E= 6.487008D-01 MO Center= -5.0D-01, 1.4D-01, -1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.586184 1 C py 46 -0.524020 10 C px - 47 -0.477356 10 C py 4 -0.464773 1 C py - 42 0.450948 10 C px 9 -0.384145 1 C pz - 15 -0.368516 2 C s 23 0.365223 5 H s - 51 0.331616 12 H s 43 0.299506 10 C py + 8 0.586199 1 C py 46 -0.524048 10 C px + 47 -0.477339 10 C py 4 -0.464783 1 C py + 42 0.450960 10 C px 9 -0.384148 1 C pz + 15 -0.368550 2 C s 23 0.365219 5 H s + 51 0.331619 12 H s 43 0.299503 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.822345D-01 + MO Center= -4.2D-01, -6.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.018822 1 C px 3 -0.704644 1 C px + 16 0.701274 2 C px 32 -0.460849 6 C py + 46 -0.455053 10 C px 15 -0.412596 2 C s + 6 0.404435 1 C s 31 -0.393074 6 C px + 27 0.355831 6 C px 30 -0.277774 6 C s + + Vector 31 Occ=0.000000D+00 E= 7.237035D-01 + MO Center= -3.0D-02, -5.3D-01, 3.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.612408 1 C pz 8 0.605686 1 C py + 14 -0.467728 2 C pz 33 0.462404 6 C pz + 29 -0.453440 6 C pz 5 -0.363836 1 C pz + 7 0.365643 1 C px 28 -0.362614 6 C py + 19 0.359857 3 H s 16 0.346400 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.256565D-01 + MO Center= 3.4D-01, 6.0D-01, -3.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.028321 10 C py 16 -0.695064 2 C px + 43 -0.587863 10 C py 17 0.555728 2 C py + 30 0.513407 6 C s 44 0.512963 10 C pz + 48 -0.488182 10 C pz 15 0.479606 2 C s + 45 -0.417032 10 C s 9 0.389134 1 C pz + + Vector 33 Occ=0.000000D+00 E= 7.715986D-01 + MO Center= 3.1D-01, 2.7D-01, -2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.853243 10 C py 18 0.836970 2 C pz + 48 -0.838922 10 C pz 33 -0.677502 6 C pz + 44 0.615857 10 C pz 29 0.518032 6 C pz + 8 0.498015 1 C py 17 -0.474961 2 C py + 45 0.463721 10 C s 30 -0.439795 6 C s + + Vector 34 Occ=0.000000D+00 E= 8.029058D-01 + MO Center= 1.8D-01, -1.6D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.964532 2 C px 30 -0.901799 6 C s + 9 -0.822302 1 C pz 17 -0.626971 2 C py + 32 0.586189 6 C py 28 -0.546409 6 C py + 18 0.526279 2 C pz 45 0.480111 10 C s + 46 -0.443006 10 C px 7 -0.402785 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.356790D-01 + MO Center= 3.5D-01, 4.8D-01, 5.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.799221 2 C py 47 0.669578 10 C py + 13 -0.635083 2 C py 9 -0.586737 1 C pz + 33 -0.472182 6 C pz 18 0.461648 2 C pz + 39 0.425244 9 H s 51 -0.425180 12 H s + 16 0.417946 2 C px 49 -0.412278 11 H s + + Vector 36 Occ=0.000000D+00 E= 8.596549D-01 + MO Center= 1.0D+00, -6.9D-01, 6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.698236 7 H s 18 0.691623 2 C pz + 47 -0.595200 10 C py 36 -0.586008 8 H s + 17 -0.511523 2 C py 31 0.493225 6 C px + 14 -0.413626 2 C pz 13 0.340131 2 C py + 45 0.323713 10 C s 9 -0.318638 1 C pz + + Vector 37 Occ=0.000000D+00 E= 8.691730D-01 + MO Center= -1.9D-01, -3.2D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.930361 2 C pz 7 -0.773327 1 C px + 16 -0.632197 2 C px 12 0.571192 2 C px + 8 -0.518822 1 C py 17 -0.507962 2 C py + 14 -0.474373 2 C pz 48 0.456127 10 C pz + 39 0.419122 9 H s 9 -0.406958 1 C pz + + Vector 38 Occ=0.000000D+00 E= 9.258638D-01 + MO Center= -2.7D-01, -2.0D-02, -1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.353587 2 C py 8 1.239285 1 C py + 48 1.016738 10 C pz 16 0.991312 2 C px + 30 -0.921777 6 C s 47 0.736002 10 C py + 7 -0.720588 1 C px 22 -0.724052 4 H s + 50 -0.705222 11 H s 39 0.684723 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.828014D-01 + MO Center= 3.9D-01, 4.4D-01, -2.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.520177 10 C px 16 -1.145673 2 C px + 52 -1.083436 12 H s 17 -0.960931 2 C py + 6 -0.887824 1 C s 37 -0.788220 8 H s + 32 0.760672 6 C py 9 -0.739348 1 C pz + 42 -0.730263 10 C px 50 0.676941 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.897280D-01 + MO Center= -5.8D-01, -2.4D-01, -3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.924178 1 C pz 16 -0.814078 2 C px + 20 0.797241 3 H s 30 0.793436 6 C s + 18 -0.783794 2 C pz 8 -0.614478 1 C py + 24 -0.590730 5 H s 32 0.582974 6 C py + 19 -0.547579 3 H s 38 -0.532879 9 H s + + Vector 41 Occ=0.000000D+00 E= 1.026429D+00 + MO Center= -4.1D-01, 3.6D-01, -2.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.726554 11 H s 49 0.683098 11 H s + 39 0.650336 9 H s 18 0.614859 2 C pz + 24 -0.565927 5 H s 8 -0.495377 1 C py + 20 0.478312 3 H s 46 -0.470388 10 C px + 21 0.427284 4 H s 38 -0.417362 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.060519D+00 + MO Center= 1.7D-01, -3.7D-01, 3.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.202068 6 C py 37 -1.108860 8 H s + 35 1.084322 7 H s 22 0.964200 4 H s + 31 0.772056 6 C px 46 -0.740659 10 C px + 8 -0.694882 1 C py 50 -0.675773 11 H s + 28 -0.593896 6 C py 52 0.527757 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079012D+00 + MO Center= -1.1D-01, -2.6D-01, -4.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.997854 3 H s 39 -0.875228 9 H s + 19 -0.688970 3 H s 37 -0.642642 8 H s + 35 0.629507 7 H s 16 -0.589341 2 C px + 51 -0.545007 12 H s 38 0.539051 9 H s + 6 -0.512842 1 C s 22 -0.485000 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088173D+00 + MO Center= -7.6D-01, -4.8D-01, 3.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.842595 5 H s 46 0.699069 10 C px + 24 -0.645904 5 H s 21 -0.638520 4 H s + 31 -0.639000 6 C px 32 -0.630817 6 C py + 22 0.600450 4 H s 37 0.520814 8 H s + 49 0.404458 11 H s 27 0.357330 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.125405D+00 + MO Center= -9.0D-01, -2.6D-01, 1.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.146266 5 H s 17 0.878803 2 C py + 16 -0.796550 2 C px 30 0.793519 6 C s + 6 -0.739397 1 C s 46 0.733803 10 C px + 23 -0.681381 5 H s 49 0.672813 11 H s + 47 0.633641 10 C py 9 -0.607466 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.143424D+00 + MO Center= 1.0D+00, 1.5D-01, 7.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.171733 6 C px 17 1.070603 2 C py + 47 1.047313 10 C py 35 0.986684 7 H s + 52 -0.947411 12 H s 16 -0.924776 2 C px + 37 0.827553 8 H s 32 0.727046 6 C py + 51 0.647089 12 H s 18 -0.630430 2 C pz + + Vector 47 Occ=0.000000D+00 E= 1.180279D+00 + MO Center= 1.3D-02, 2.8D-01, -2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.662866 2 C px 30 -1.676605 6 C s + 31 1.016035 6 C px 45 0.881881 10 C s + 15 0.761335 2 C s 17 -0.764407 2 C py + 18 0.712505 2 C pz 8 0.705117 1 C py + 12 -0.611614 2 C px 6 0.575276 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.450039D+00 + MO Center= 4.8D-01, -4.3D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.475252 6 C s 26 -1.276165 6 C s + 16 -1.247526 2 C px 11 -0.898342 2 C s + 15 0.785369 2 C s 37 -0.726626 8 H s + 45 0.663627 10 C s 2 -0.623469 1 C s + 7 -0.564556 1 C px 35 -0.538989 7 H s + + Vector 49 Occ=0.000000D+00 E= 1.491455D+00 + MO Center= 7.5D-01, -4.8D-01, 3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.134189 2 C py 32 -2.153953 6 C py + 45 -1.982620 10 C s 16 1.926229 2 C px + 6 1.485698 1 C s 31 -1.426825 6 C px + 18 -1.414957 2 C pz 33 1.083967 6 C pz + 35 -0.894309 7 H s 36 0.709186 8 H s + + Vector 50 Occ=0.000000D+00 E= 1.772243D+00 + MO Center= 1.9D-01, -1.3D-01, 3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.799131 1 C s 30 -2.763785 6 C s + 45 2.092598 10 C s 16 1.634897 2 C px + 2 -1.194814 1 C s 41 -1.143669 10 C s + 26 1.077481 6 C s 32 -0.824651 6 C py + 31 0.559768 6 C px 24 -0.501682 5 H s + + Vector 51 Occ=0.000000D+00 E= 1.845400D+00 + MO Center= 3.9D-01, 2.3D-01, 5.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.035879 2 C s 45 -3.252435 10 C s + 30 -3.045420 6 C s 11 -1.641269 2 C s + 16 1.260959 2 C px 41 1.141762 10 C s + 26 0.727869 6 C s 31 0.722922 6 C px + 48 -0.703007 10 C pz 47 0.660268 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.052585D+00 + MO Center= -6.2D-01, -1.4D-01, -9.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.474297 1 C s 45 -2.743675 10 C s + 15 -1.985572 2 C s 17 1.842866 2 C py + 2 -1.612654 1 C s 16 1.300617 2 C px + 41 1.199941 10 C s 7 0.874819 1 C px + 30 0.857990 6 C s 11 0.755624 2 C s center of mass -------------- - x = 0.14287920 y = -0.20788727 z = 0.08848132 + x = 0.14288108 y = -0.20788507 z = 0.08848327 moments of inertia (a.u.) ------------------ - 199.190661932715 -21.221612706359 -15.848134457346 - -21.221612706359 238.943968772156 65.735240091519 - -15.848134457346 65.735240091519 342.783674854802 + 199.190864327828 -21.221467072836 -15.848284929024 + -21.221467072836 238.942732268816 65.734977411626 + -15.848284929024 65.734977411626 342.783282518390 Multipole analysis of the density --------------------------------- @@ -42299,19 +68317,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.188358 -1.893008 -1.893008 3.597658 - 1 0 1 0 0.047672 3.248580 3.248580 -6.449487 - 1 0 0 1 -0.062038 -1.150790 -1.150790 2.239542 + 1 1 0 0 -0.188226 -1.892966 -1.892966 3.597706 + 1 0 1 0 0.047635 3.248533 3.248533 -6.449431 + 1 0 0 1 -0.061955 -1.150773 -1.150773 2.239592 - 2 2 0 0 -19.292310 -71.821947 -71.821947 124.351584 - 2 1 1 0 0.520299 -6.731680 -6.731680 13.983659 - 2 1 0 1 -0.165777 -4.787187 -4.787187 9.408596 - 2 0 2 0 -19.521622 -59.904212 -59.904212 100.286801 - 2 0 1 1 -0.062348 20.500355 20.500355 -41.063058 - 2 0 0 2 -20.806650 -27.434849 -27.434849 34.063048 + 2 2 0 0 -19.291959 -71.821539 -71.821539 124.351119 + 2 1 1 0 0.520142 -6.731726 -6.731726 13.983593 + 2 1 0 1 -0.165666 -4.787206 -4.787206 9.408746 + 2 0 2 0 -19.521323 -59.904184 -59.904184 100.287045 + 2 0 1 1 -0.062433 20.500259 20.500259 -41.062951 + 2 0 0 2 -20.806716 -27.434840 -27.434840 34.062964 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -42332,28 +68411,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.290036 -1.500422 0.341335 -0.000764 0.000672 -0.006186 - 2 C 0.266743 -0.229004 0.280074 -0.003653 0.008821 -0.026506 - 3 H -2.884702 -2.140251 -1.541292 -0.002610 -0.001494 0.001572 - 4 H -3.747232 -0.209635 1.025029 0.002085 -0.001995 -0.002148 - 5 H -2.214525 -3.137997 1.573854 0.002233 0.005610 -0.003306 - 6 C 2.415738 -1.329491 0.942672 -0.002587 -0.001044 -0.018606 - 7 H 2.408604 -3.018828 2.054300 -0.004159 0.014961 0.001626 - 8 H 4.190885 -0.334181 0.709790 -0.002492 0.001717 -0.001725 - 9 H 0.356234 0.887796 -2.892189 0.018564 -0.061082 0.006614 - 10 C 0.344047 2.193016 -1.109957 -0.007934 0.016845 0.022712 - 11 H -1.108919 3.549718 -0.409976 0.001131 0.012571 0.026267 - 12 H 2.178365 3.149291 -1.004722 0.000186 0.004417 -0.000313 + 1 C -2.290026 -1.500420 0.341335 -0.000762 0.000675 -0.006183 + 2 C 0.266750 -0.229004 0.280070 -0.003651 0.008821 -0.026505 + 3 H -2.884708 -2.140253 -1.541296 -0.002610 -0.001495 0.001571 + 4 H -3.747224 -0.209638 1.025030 0.002086 -0.001997 -0.002148 + 5 H -2.214520 -3.138000 1.573847 0.002232 0.005609 -0.003306 + 6 C 2.415732 -1.329491 0.942672 -0.002599 -0.001040 -0.018613 + 7 H 2.408600 -3.018833 2.054306 -0.004158 0.014956 0.001630 + 8 H 4.190887 -0.334176 0.709803 -0.002486 0.001720 -0.001725 + 9 H 0.356218 0.887799 -2.892202 0.018563 -0.061080 0.006611 + 10 C 0.344046 2.193026 -1.109942 -0.007933 0.016844 0.022716 + 11 H -1.108919 3.549717 -0.409972 0.001132 0.012569 0.026265 + 12 H 2.178367 3.149285 -1.004732 0.000186 0.004417 -0.000314 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.33255623541163 + neb: final energy -156.33255600257678 neb: running bead 9 NWChem DFT Module @@ -42363,6 +68442,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -42379,9 +68468,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -42410,7 +68499,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -42422,312 +68511,574 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 289.8 - Time prior to 1st pass: 289.8 + Time after variat. SCF: 50.5 + Time prior to 1st pass: 50.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215556 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.926D+05 #integrals = 8.861D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149543 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3639521830 -2.77D+02 2.95D-04 1.60D-04 290.4 - d= 0,ls=0.0,diis 2 -156.3639812391 -2.91D-05 6.57D-05 4.21D-06 290.7 - d= 0,ls=0.0,diis 3 -156.3639813529 -1.14D-07 2.97D-05 4.51D-06 291.0 - d= 0,ls=0.0,diis 4 -156.3639819019 -5.49D-07 7.94D-06 9.00D-08 291.3 - d= 0,ls=0.0,diis 5 -156.3639819076 -5.71D-09 3.26D-06 5.82D-08 291.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3639819154 -7.72D-09 4.27D-07 1.90D-10 291.9 - d= 0,ls=0.0,diis 7 -156.3639819154 -3.72D-11 1.02D-07 8.29D-12 292.2 + d= 0,ls=0.0,diis 1 -156.3639517406 -2.77D+02 2.96D-04 1.61D-04 50.6 + d= 0,ls=0.0,diis 2 -156.3639808423 -2.91D-05 6.69D-05 4.47D-06 50.6 + d= 0,ls=0.0,diis 3 -156.3639807955 4.68D-08 3.52D-05 5.97D-06 50.7 + d= 0,ls=0.0,diis 4 -156.3639815120 -7.17D-07 1.03D-05 2.45D-07 50.7 + d= 0,ls=0.0,diis 5 -156.3639815410 -2.89D-08 2.90D-06 4.89D-08 50.7 - Total DFT energy = -156.363981915404 - One electron energy = -446.400978235233 - Coulomb energy = 194.480411858585 - Exchange-Corr. energy = -24.610250640042 - Nuclear repulsion energy = 120.166835101285 + Total DFT energy = -156.363981540994 + One electron energy = -446.401166981709 + Coulomb energy = 194.480666832362 + Exchange-Corr. energy = -24.610265438439 + Nuclear repulsion energy = 120.166784046791 - Numeric. integr. density = 32.000001355374 + Numeric. integr. density = 32.000001352497 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.012584D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985296 2 C s 11 0.110321 2 C s + 15 -0.096674 2 C s 30 0.033825 6 C s + 1 -0.028108 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011309D+01 + MO Center= -1.1D+00, -7.0D-01, 1.3D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.955917 1 C s 40 -0.242761 10 C s + 2 0.109788 1 C s 6 -0.094677 1 C s + 45 0.032101 10 C s 41 -0.030132 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011196D+01 + MO Center= 1.1D-01, 1.0D+00, -5.9D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.955675 10 C s 1 0.241378 1 C s + 41 0.108650 10 C s 45 -0.089907 10 C s + 10 0.029124 2 C s 2 0.025127 1 C s + Vector 4 Occ=2.000000D+00 E=-1.009652D+01 MO Center= 1.3D+00, -7.0D-01, 5.9D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985235 6 C s + 25 0.985235 6 C s 26 0.106674 6 C s + 30 -0.082005 6 C s 15 0.025620 2 C s - Vector 5 Occ=2.000000D+00 E=-8.093482D-01 + Vector 5 Occ=2.000000D+00 E=-8.093476D-01 MO Center= 1.2D-01, -9.0D-02, 2.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333259 2 C s 45 0.252469 10 C s - 6 0.223510 1 C s 30 0.191738 6 C s + 15 0.333256 2 C s 45 0.252468 10 C s + 6 0.223510 1 C s 30 0.191741 6 C s 11 0.170958 2 C s 10 -0.162951 2 C s + 26 0.110527 6 C s 40 -0.105256 10 C s + 41 0.103735 10 C s 25 -0.099990 6 C s - Vector 6 Occ=2.000000D+00 E=-6.923773D-01 + Vector 6 Occ=2.000000D+00 E=-6.923767D-01 MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.513143 1 C s 45 -0.407270 10 C s - 1 -0.167185 1 C s 2 0.157792 1 C s + 6 0.513138 1 C s 45 -0.407277 10 C s + 1 -0.167183 1 C s 2 0.157790 1 C s + 40 0.132507 10 C s 41 -0.124284 10 C s + 13 -0.104467 2 C py 23 0.101835 5 H s + 12 -0.099067 2 C px 19 0.094570 3 H s - Vector 7 Occ=2.000000D+00 E=-6.782057D-01 + Vector 7 Occ=2.000000D+00 E=-6.782068D-01 MO Center= 5.1D-01, -1.5D-01, 1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416171 6 C s 45 -0.344955 10 C s - 6 -0.211859 1 C s 26 0.174459 6 C s - 25 -0.166067 6 C s 12 0.153049 2 C px + 30 0.416171 6 C s 45 -0.344946 10 C s + 6 -0.211869 1 C s 26 0.174460 6 C s + 25 -0.166068 6 C s 12 0.153050 2 C px + 40 0.112565 10 C s 41 -0.107964 10 C s + 13 -0.099938 2 C py 34 0.099483 7 H s - Vector 8 Occ=2.000000D+00 E=-5.176632D-01 + Vector 8 Occ=2.000000D+00 E=-5.176626D-01 MO Center= 4.3D-01, -2.4D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.470534 2 C s 30 -0.273200 6 C s - 45 -0.209583 10 C s 6 -0.185435 1 C s - 27 -0.179470 6 C px + 15 0.470534 2 C s 30 -0.273196 6 C s + 45 -0.209583 10 C s 6 -0.185438 1 C s + 27 -0.179470 6 C px 3 0.149363 1 C px + 43 -0.147998 10 C py 11 0.136283 2 C s + 10 -0.133304 2 C s 36 -0.126805 8 H s - Vector 9 Occ=2.000000D+00 E=-4.517486D-01 + Vector 9 Occ=2.000000D+00 E=-4.517495D-01 MO Center= 2.9D-01, -1.1D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.183856 6 C py 43 -0.178253 10 C py + 28 0.183868 6 C py 43 -0.178245 10 C py + 3 -0.145416 1 C px 49 -0.143710 11 H s + 34 -0.132173 7 H s 27 0.131506 6 C px + 36 0.131034 8 H s 45 -0.123759 10 C s + 13 0.115894 2 C py 47 -0.115804 10 C py Vector 10 Occ=2.000000D+00 E=-4.454308D-01 MO Center= 2.8D-01, -1.6D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.197579 2 C px 42 0.188132 10 C px - 27 -0.170273 6 C px 4 -0.166662 1 C py + 12 0.197573 2 C px 42 0.188126 10 C px + 27 -0.170268 6 C px 4 -0.166649 1 C py + 51 0.148462 12 H s 30 -0.145615 6 C s + 16 0.137828 2 C px 23 0.136452 5 H s + 46 0.136726 10 C px 28 0.130896 6 C py - Vector 11 Occ=2.000000D+00 E=-4.395432D-01 + Vector 11 Occ=2.000000D+00 E=-4.395434D-01 MO Center= -2.5D-01, 1.8D-01, -2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.239423 10 C pz 38 -0.168527 9 H s - 48 0.167690 10 C pz 4 0.163949 1 C py + 44 0.239422 10 C pz 38 -0.168524 9 H s + 48 0.167690 10 C pz 4 0.163963 1 C py + 39 -0.148252 9 H s 13 0.142877 2 C py + 21 0.139777 4 H s 22 0.123494 4 H s + 8 0.119546 1 C py 28 0.115589 6 C py - Vector 12 Occ=2.000000D+00 E=-3.911878D-01 + Vector 12 Occ=2.000000D+00 E=-3.911873D-01 MO Center= -9.0D-01, -1.3D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.293551 1 C pz 9 0.233746 1 C pz - 19 -0.201849 3 H s 20 -0.185877 3 H s - 44 -0.167224 10 C pz 21 0.150475 4 H s + 5 0.293551 1 C pz 9 0.233747 1 C pz + 19 -0.201849 3 H s 20 -0.185878 3 H s + 44 -0.167219 10 C pz 21 0.150479 4 H s + 43 -0.142126 10 C py 49 -0.136839 11 H s + 48 -0.135817 10 C pz 22 0.134577 4 H s - Vector 13 Occ=2.000000D+00 E=-3.699782D-01 + Vector 13 Occ=2.000000D+00 E=-3.699788D-01 MO Center= -3.5D-01, -5.6D-01, 2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.218004 1 C py 23 -0.200209 5 H s - 27 -0.193343 6 C px 24 -0.187533 5 H s - 8 0.178044 1 C py 3 -0.166226 1 C px + 4 0.217999 1 C py 23 -0.200208 5 H s + 27 -0.193341 6 C px 24 -0.187530 5 H s + 8 0.178041 1 C py 3 -0.166227 1 C px + 21 0.141357 4 H s 42 0.140799 10 C px + 37 -0.139958 8 H s 22 0.139147 4 H s - Vector 14 Occ=2.000000D+00 E=-3.550062D-01 + Vector 14 Occ=2.000000D+00 E=-3.550071D-01 MO Center= 1.6D-01, 5.3D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.271123 10 C px 12 -0.242335 2 C px - 46 0.226348 10 C px 3 0.197288 1 C px - 52 0.196069 12 H s 51 0.190572 12 H s - 27 0.161657 6 C px 7 0.152726 1 C px + 42 0.271118 10 C px 12 -0.242336 2 C px + 46 0.226345 10 C px 3 0.197287 1 C px + 52 0.196061 12 H s 51 0.190567 12 H s + 27 0.161662 6 C px 7 0.152726 1 C px + 16 -0.149387 2 C px 50 -0.135650 11 H s - Vector 15 Occ=2.000000D+00 E=-3.325046D-01 + Vector 15 Occ=2.000000D+00 E=-3.325040D-01 MO Center= 3.5D-01, -1.5D-01, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.265113 2 C py 43 -0.212131 10 C py - 44 0.193134 10 C pz 17 0.186767 2 C py - 35 0.175693 7 H s 28 -0.160163 6 C py - 47 -0.159672 10 C py 34 0.157995 7 H s - 3 -0.150686 1 C px 48 0.151048 10 C pz + 13 0.265117 2 C py 43 -0.212135 10 C py + 44 0.193136 10 C pz 17 0.186771 2 C py + 35 0.175685 7 H s 28 -0.160155 6 C py + 47 -0.159676 10 C py 34 0.157989 7 H s + 3 -0.150688 1 C px 48 0.151050 10 C pz - Vector 16 Occ=2.000000D+00 E=-2.393978D-01 + Vector 16 Occ=2.000000D+00 E=-2.393977D-01 MO Center= 6.1D-01, -3.8D-01, 2.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.321665 6 C pz 29 0.294976 6 C pz - 18 0.289772 2 C pz 14 0.281030 2 C pz - 32 0.196540 6 C py 28 0.186028 6 C py + 33 0.321663 6 C pz 29 0.294975 6 C pz + 18 0.289773 2 C pz 14 0.281030 2 C pz + 32 0.196541 6 C py 28 0.186029 6 C py + 39 0.138030 9 H s 20 0.127061 3 H s + 17 0.123098 2 C py 13 0.119528 2 C py - Vector 17 Occ=0.000000D+00 E= 3.946842D-02 + Vector 17 Occ=0.000000D+00 E= 3.946881D-02 MO Center= 5.1D-01, -3.8D-01, 2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.558494 2 C pz 33 -0.541091 6 C pz - 20 0.343768 3 H s 32 -0.336872 6 C py - 14 0.332426 2 C pz 17 0.284264 2 C py - 29 -0.283792 6 C pz 39 0.269790 9 H s - 22 -0.217498 4 H s 50 -0.213772 11 H s + 18 0.558493 2 C pz 33 -0.541094 6 C pz + 20 0.343769 3 H s 32 -0.336869 6 C py + 14 0.332426 2 C pz 17 0.284261 2 C py + 29 -0.283794 6 C pz 39 0.269786 9 H s + 22 -0.217509 4 H s 50 -0.213778 11 H s - Vector 18 Occ=0.000000D+00 E= 1.165975D-01 + Vector 18 Occ=0.000000D+00 E= 1.165971D-01 MO Center= -2.8D-01, 1.6D-01, -2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.266306 10 C s 6 1.191187 1 C s - 39 -0.756967 9 H s 50 -0.667146 11 H s - 22 -0.655856 4 H s 20 -0.644524 3 H s - 30 0.600819 6 C s 52 -0.586650 12 H s - 24 -0.571727 5 H s 37 -0.487948 8 H s + 45 1.266328 10 C s 6 1.191172 1 C s + 39 -0.757034 9 H s 50 -0.667154 11 H s + 22 -0.655867 4 H s 20 -0.644542 3 H s + 30 0.600786 6 C s 52 -0.586607 12 H s + 24 -0.571689 5 H s 37 -0.487894 8 H s - Vector 19 Occ=0.000000D+00 E= 1.515987D-01 + Vector 19 Occ=0.000000D+00 E= 1.515989D-01 MO Center= 1.0D-01, 1.7D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.890738 12 H s 24 0.870473 5 H s - 46 -0.793532 10 C px 39 -0.700298 9 H s - 50 -0.624114 11 H s 37 0.556676 8 H s - 8 0.464408 1 C py 30 -0.443407 6 C s - 31 -0.433842 6 C px 35 0.409405 7 H s + 52 0.890731 12 H s 24 0.870557 5 H s + 46 -0.793498 10 C px 39 -0.700307 9 H s + 50 -0.624020 11 H s 37 0.556674 8 H s + 8 0.464444 1 C py 30 -0.443474 6 C s + 31 -0.433842 6 C px 35 0.409501 7 H s - Vector 20 Occ=0.000000D+00 E= 1.691795D-01 + Vector 20 Occ=0.000000D+00 E= 1.691818D-01 MO Center= 5.1D-01, -5.4D-01, 4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.012411 7 H s 37 -0.921610 8 H s - 24 0.735625 5 H s 32 0.668404 6 C py - 8 0.653979 1 C py 52 -0.497106 12 H s - 22 -0.450810 4 H s 31 0.395391 6 C px - 50 0.394469 11 H s 46 0.388020 10 C px + 35 1.012381 7 H s 37 -0.921630 8 H s + 24 0.735574 5 H s 32 0.668388 6 C py + 8 0.653972 1 C py 52 -0.497159 12 H s + 22 -0.450848 4 H s 31 0.395409 6 C px + 50 0.394517 11 H s 46 0.388077 10 C px - Vector 21 Occ=0.000000D+00 E= 1.821142D-01 + Vector 21 Occ=0.000000D+00 E= 1.821123D-01 MO Center= -8.0D-01, 8.9D-02, -2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.792412 1 C s 45 -1.430768 10 C s - 22 -1.052679 4 H s 20 -0.839790 3 H s - 39 0.788410 9 H s 52 0.741795 12 H s - 24 -0.594409 5 H s 50 0.525366 11 H s - 7 -0.404738 1 C px 48 0.274789 10 C pz + 6 1.792364 1 C s 45 -1.430700 10 C s + 22 -1.052709 4 H s 20 -0.839767 3 H s + 39 0.788510 9 H s 52 0.741816 12 H s + 24 -0.594356 5 H s 50 0.525178 11 H s + 7 -0.404768 1 C px 48 0.274903 10 C pz - Vector 22 Occ=0.000000D+00 E= 1.899675D-01 - MO Center= -3.0D-01, 1.7D-01, -3.4D-01, r^2= 5.2D+00 + Vector 22 Occ=0.000000D+00 E= 1.899669D-01 + MO Center= -3.1D-01, 1.7D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -0.995660 11 H s 39 0.909572 9 H s - 30 0.783505 6 C s 20 0.770781 3 H s - 48 0.726110 10 C pz 22 -0.643465 4 H s - 47 0.633199 10 C py 8 0.537140 1 C py - 37 -0.533425 8 H s 9 0.504227 1 C pz + 50 -0.995890 11 H s 39 0.909502 9 H s + 30 0.783104 6 C s 20 0.770906 3 H s + 48 0.726162 10 C pz 22 -0.643514 4 H s + 47 0.633288 10 C py 8 0.537176 1 C py + 37 -0.533178 8 H s 9 0.504321 1 C pz - Vector 23 Occ=0.000000D+00 E= 1.992390D-01 + Vector 23 Occ=0.000000D+00 E= 1.992426D-01 MO Center= 8.0D-01, -1.8D-01, 4.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.679387 6 C s 35 -1.002325 7 H s - 45 -1.005021 10 C s 37 -0.979027 8 H s - 52 0.765620 12 H s 6 -0.582458 1 C s - 50 0.581111 11 H s 22 0.502320 4 H s - 24 0.469187 5 H s 9 -0.439371 1 C pz + 30 1.679599 6 C s 35 -1.002460 7 H s + 45 -1.005119 10 C s 37 -0.979164 8 H s + 52 0.765674 12 H s 6 -0.582535 1 C s + 50 0.580864 11 H s 22 0.502129 4 H s + 24 0.469310 5 H s 9 -0.439271 1 C pz - Vector 24 Occ=0.000000D+00 E= 2.089295D-01 - MO Center= -9.8D-01, 9.6D-04, -4.8D-01, r^2= 4.3D+00 + Vector 24 Occ=0.000000D+00 E= 2.089280D-01 + MO Center= -9.8D-01, 1.0D-03, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.237263 3 H s 9 1.000415 1 C pz - 39 -0.897643 9 H s 22 -0.881991 4 H s - 50 0.858089 11 H s 48 -0.712056 10 C pz - 47 -0.416218 10 C py 15 0.374847 2 C s - 45 -0.321350 10 C s 24 -0.301295 5 H s + 20 1.237200 3 H s 9 1.000394 1 C pz + 39 -0.897589 9 H s 22 -0.882021 4 H s + 50 0.858141 11 H s 48 -0.712053 10 C pz + 47 -0.416217 10 C py 15 0.374850 2 C s + 45 -0.321479 10 C s 24 -0.301302 5 H s - Vector 25 Occ=0.000000D+00 E= 2.356076D-01 + Vector 25 Occ=0.000000D+00 E= 2.356100D-01 MO Center= 1.7D-01, -2.7D-01, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.107885 5 H s 52 -0.967964 12 H s - 35 -0.858646 7 H s 46 0.805792 10 C px - 8 0.671518 1 C py 37 0.674133 8 H s - 45 0.624140 10 C s 22 -0.619029 4 H s - 50 0.609007 11 H s 7 -0.520945 1 C px + 24 1.107873 5 H s 52 -0.967991 12 H s + 35 -0.858655 7 H s 46 0.805800 10 C px + 8 0.671506 1 C py 37 0.674165 8 H s + 45 0.624226 10 C s 22 -0.618996 4 H s + 50 0.608990 11 H s 7 -0.520937 1 C px - Vector 26 Occ=0.000000D+00 E= 2.573975D-01 + Vector 26 Occ=0.000000D+00 E= 2.573962D-01 MO Center= -2.6D-01, -4.0D-02, -9.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.891189 2 C s 45 -1.108252 10 C s - 6 -1.077850 1 C s 47 1.008647 10 C py - 7 -0.983727 1 C px 30 -0.748567 6 C s - 16 -0.613293 2 C px 8 -0.584973 1 C py - 39 0.361891 9 H s 46 0.352175 10 C px + 15 2.891153 2 C s 45 -1.108222 10 C s + 6 -1.077827 1 C s 47 1.008635 10 C py + 7 -0.983726 1 C px 30 -0.748615 6 C s + 16 -0.613293 2 C px 8 -0.584962 1 C py + 39 0.361875 9 H s 46 0.352174 10 C px - Vector 27 Occ=0.000000D+00 E= 3.453045D-01 + Vector 27 Occ=0.000000D+00 E= 3.453043D-01 MO Center= 2.9D-01, -1.1D-01, 8.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.805566 2 C py 16 1.389412 2 C px - 45 -1.306916 10 C s 7 1.271645 1 C px - 32 -1.233617 6 C py 47 1.179117 10 C py - 6 1.150066 1 C s 37 1.147965 8 H s - 35 -1.108607 7 H s 18 -0.754462 2 C pz + 17 1.805538 2 C py 16 1.389388 2 C px + 45 -1.306850 10 C s 7 1.271641 1 C px + 32 -1.233637 6 C py 47 1.179095 10 C py + 6 1.150048 1 C s 37 1.148016 8 H s + 35 -1.108654 7 H s 18 -0.754440 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.360800D-01 + Vector 28 Occ=0.000000D+00 E= 4.360803D-01 MO Center= 1.1D+00, -5.8D-01, 4.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.928550 6 C s 16 -2.577851 2 C px - 31 -2.457982 6 C px 15 -2.338319 2 C s - 17 1.332827 2 C py 18 -1.151907 2 C pz - 32 1.151097 6 C py 33 -1.004395 6 C pz - 8 -0.851151 1 C py 46 0.822992 10 C px + 30 2.928525 6 C s 16 -2.577829 2 C px + 31 -2.457958 6 C px 15 -2.338311 2 C s + 17 1.332800 2 C py 18 -1.151917 2 C pz + 32 1.151087 6 C py 33 -1.004420 6 C pz + 8 -0.851142 1 C py 46 0.822983 10 C px - Vector 29 Occ=0.000000D+00 E= 6.488970D-01 + Vector 29 Occ=0.000000D+00 E= 6.488962D-01 MO Center= -4.4D-01, 1.3D-01, -1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.591067 1 C py 46 -0.593754 10 C px - 42 0.471070 10 C px 4 -0.463499 1 C py - 47 -0.382190 10 C py 9 -0.370560 1 C pz - 23 0.361941 5 H s 51 0.354128 12 H s - 15 -0.351012 2 C s 27 -0.277145 6 C px + 8 0.591057 1 C py 46 -0.593764 10 C px + 42 0.471074 10 C px 4 -0.463497 1 C py + 47 -0.382171 10 C py 9 -0.370557 1 C pz + 23 0.361937 5 H s 51 0.354132 12 H s + 15 -0.350998 2 C s 27 -0.277143 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.888721D-01 + MO Center= -3.1D-01, -5.0D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.027114 1 C px 3 -0.683220 1 C px + 16 0.602229 2 C px 32 -0.541117 6 C py + 46 -0.432606 10 C px 31 -0.410370 6 C px + 6 0.345492 1 C s 48 -0.331619 10 C pz + 27 0.315439 6 C px 36 0.289467 8 H s + + Vector 31 Occ=0.000000D+00 E= 7.094989D-01 + MO Center= 3.8D-01, -1.5D-01, 9.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.804224 10 C py 29 -0.623056 6 C pz + 9 0.606913 1 C pz 33 0.566957 6 C pz + 43 -0.411587 10 C py 14 -0.382673 2 C pz + 17 0.381256 2 C py 16 -0.343397 2 C px + 5 -0.301378 1 C pz 30 0.281758 6 C s + + Vector 32 Occ=0.000000D+00 E= 7.192742D-01 + MO Center= 1.1D-01, 1.6D-01, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.744814 2 C px 47 -0.699165 10 C py + 8 0.635023 1 C py 48 0.586627 10 C pz + 15 -0.552377 2 C s 7 0.543254 1 C px + 43 0.501680 10 C py 44 -0.465863 10 C pz + 30 -0.450973 6 C s 18 0.399398 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.683451D-01 + MO Center= -1.8D-01, 1.8D-01, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.943888 10 C pz 47 0.682980 10 C py + 9 -0.659921 1 C pz 44 -0.611526 10 C pz + 8 -0.560379 1 C py 18 -0.428311 2 C pz + 5 0.416642 1 C pz 38 0.336964 9 H s + 19 -0.326953 3 H s 33 0.321901 6 C pz + + Vector 34 Occ=0.000000D+00 E= 8.198550D-01 + MO Center= 4.9D-01, -1.8D-01, 2.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.736086 2 C px 30 -0.731012 6 C s + 17 -0.680443 2 C py 32 0.574628 6 C py + 33 0.553600 6 C pz 48 -0.521722 10 C pz + 28 -0.519019 6 C py 29 -0.493008 6 C pz + 9 -0.437712 1 C pz 45 0.395304 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.408556D-01 + MO Center= 3.6D-01, 1.8D-01, 5.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943514 2 C px 17 0.673172 2 C py + 13 -0.656795 2 C py 30 -0.627769 6 C s + 47 0.590620 10 C py 9 -0.546562 1 C pz + 8 0.467189 1 C py 33 -0.456471 6 C pz + 6 0.446271 1 C s 51 -0.426327 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.554553D-01 + MO Center= 1.0D+00, -4.7D-01, 5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.660136 8 H s 12 0.604468 2 C px + 7 -0.574387 1 C px 16 -0.539994 2 C px + 31 -0.520205 6 C px 34 0.470371 7 H s + 27 0.398040 6 C px 30 -0.390326 6 C s + 33 -0.389337 6 C pz 17 -0.325800 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.751609D-01 + MO Center= -1.3D-01, -5.2D-01, 2.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.519791 2 C pz 9 -0.900596 1 C pz + 30 -0.715977 6 C s 45 0.682911 10 C s + 14 -0.679373 2 C pz 17 -0.657794 2 C py + 16 0.645341 2 C px 47 -0.596018 10 C py + 46 -0.576459 10 C px 7 -0.558961 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.312570D-01 + MO Center= -1.8D-01, -4.5D-02, -1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.172097 1 C py 17 -1.138125 2 C py + 16 1.060382 2 C px 48 1.052007 10 C pz + 30 -0.817719 6 C s 46 -0.748164 10 C px + 47 0.733036 10 C py 9 0.704157 1 C pz + 22 -0.690805 4 H s 50 -0.688859 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.803263D-01 + MO Center= -6.7D-01, 1.7D-02, -3.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.944914 2 C px 30 -0.850907 6 C s + 18 0.695475 2 C pz 9 -0.606288 1 C pz + 8 0.596902 1 C py 20 -0.583664 3 H s + 19 0.521985 3 H s 50 -0.524067 11 H s + 38 0.495823 9 H s 46 -0.486289 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.920507D-01 + MO Center= 2.1D-01, 1.5D-01, -1.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.456785 10 C px 17 -1.022373 2 C py + 52 -0.931581 12 H s 16 -0.904898 2 C px + 9 -0.791398 1 C pz 6 -0.778886 1 C s + 8 0.726115 1 C py 37 -0.709330 8 H s + 42 -0.705144 10 C px 45 0.686920 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.041456D+00 + MO Center= -5.7D-01, 1.4D-02, -2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.800867 3 H s 18 0.686114 2 C pz + 19 -0.597951 3 H s 39 0.575981 9 H s + 50 -0.539794 11 H s 37 -0.536961 8 H s + 31 0.519305 6 C px 21 0.509250 4 H s + 49 0.495347 11 H s 38 -0.478449 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.058467D+00 + MO Center= 6.5D-01, -4.5D-01, 4.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.364644 6 C py 37 -1.244960 8 H s + 35 1.217112 7 H s 31 0.917763 6 C px + 46 -0.784169 10 C px 22 0.759004 4 H s + 28 -0.667721 6 C py 8 -0.597848 1 C py + 52 0.564878 12 H s 33 -0.540716 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.083522D+00 + MO Center= -1.9D-01, 2.2D-02, -5.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.875668 9 H s 20 -0.770459 3 H s + 51 0.692743 12 H s 16 0.629821 2 C px + 19 0.586135 3 H s 38 -0.578877 9 H s + 23 -0.537054 5 H s 52 -0.503396 12 H s + 46 -0.494396 10 C px 6 0.461281 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.086355D+00 + MO Center= -7.8D-01, 1.1D-01, -3.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.827082 4 H s 50 -0.705624 11 H s + 39 0.698872 9 H s 21 -0.654645 4 H s + 49 0.623349 11 H s 23 0.585982 5 H s + 9 -0.579049 1 C pz 32 -0.572029 6 C py + 20 -0.506108 3 H s 24 -0.448798 5 H s + + Vector 45 Occ=0.000000D+00 E= 1.118098D+00 + MO Center= -2.6D-01, -4.5D-01, 2.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.139334 5 H s 23 -0.790988 5 H s + 30 0.618294 6 C s 51 -0.610711 12 H s + 35 -0.597052 7 H s 6 -0.548376 1 C s + 52 0.496799 12 H s 16 -0.444401 2 C px + 49 0.445595 11 H s 9 -0.432009 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.142510D+00 + MO Center= 3.7D-01, 5.1D-01, -2.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.112822 10 C py 52 -1.043993 12 H s + 17 0.947941 2 C py 16 -0.914757 2 C px + 31 -0.802555 6 C px 18 -0.655706 2 C pz + 37 0.645734 8 H s 50 -0.592078 11 H s + 32 0.559897 6 C py 6 -0.539751 1 C s + + Vector 47 Occ=0.000000D+00 E= 1.169074D+00 + MO Center= -1.1D-01, -2.1D-01, 5.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.518672 2 C px 30 -1.539619 6 C s + 31 1.287352 6 C px 17 -1.184920 2 C py + 18 1.009945 2 C pz 45 0.944999 10 C s + 8 0.849659 1 C py 35 -0.632367 7 H s + 12 -0.606454 2 C px 15 0.594232 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431663D+00 + MO Center= 5.1D-01, -3.5D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.367780 6 C s 26 -1.272437 6 C s + 11 -0.930300 2 C s 15 0.889249 2 C s + 16 -0.852997 2 C px 37 -0.633304 8 H s + 35 -0.622227 7 H s 2 -0.556192 1 C s + 41 -0.504127 10 C s 45 0.491580 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512845D+00 + MO Center= 6.8D-01, -4.6D-01, 3.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.139020 2 C py 16 2.256801 2 C px + 32 -2.238811 6 C py 45 -1.659550 10 C s + 31 -1.472200 6 C px 6 1.364260 1 C s + 18 -1.366946 2 C pz 33 1.042672 6 C pz + 7 0.832485 1 C px 35 -0.803565 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.757209D+00 + MO Center= 3.9D-01, -2.5D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.534566 6 C s 6 -2.245464 1 C s + 45 -1.803886 10 C s 16 -1.749267 2 C px + 15 -1.517489 2 C s 26 -1.267677 6 C s + 2 1.024955 1 C s 41 0.977666 10 C s + 31 -0.822769 6 C px 32 0.705834 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.895157D+00 + MO Center= 1.9D-01, 3.4D-02, 4.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.169964 2 C s 45 -2.980184 10 C s + 30 -2.536786 6 C s 6 -2.044604 1 C s + 11 -1.657713 2 C s 41 1.057183 10 C s + 2 0.715836 1 C s 31 0.677837 6 C px + 47 0.606672 10 C py 16 0.578540 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.050523D+00 + MO Center= -5.8D-01, 5.3D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.371052 1 C s 45 -3.803071 10 C s + 17 2.218331 2 C py 16 1.715281 2 C px + 2 -1.566613 1 C s 41 1.427730 10 C s + 7 0.833076 1 C px 18 -0.833988 2 C pz + 47 0.827234 10 C py 32 -0.749146 6 C py center of mass -------------- - x = 0.15983261 y = -0.23433898 z = 0.09667384 + x = 0.15984066 y = -0.23433873 z = 0.09667587 moments of inertia (a.u.) ------------------ - 207.983222901913 -23.430180882556 -21.395099275293 - -23.430180882556 245.513443647408 72.987732962335 - -21.395099275293 72.987732962335 339.828246194294 + 207.983956104604 -23.429617569538 -21.396000742963 + -23.429617569538 245.513687020874 72.987879029002 + -21.396000742963 72.987879029002 339.828450068993 Multipole analysis of the density --------------------------------- @@ -42736,19 +69087,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.164652 -2.097321 -2.097321 4.029990 - 1 0 1 0 0.055548 3.589792 3.589792 -7.124036 - 1 0 0 1 -0.084757 -1.266609 -1.266609 2.448460 + 1 1 0 0 -0.164631 -2.097413 -2.097413 4.030195 + 1 0 1 0 0.055549 3.589789 3.589789 -7.124030 + 1 0 0 1 -0.084731 -1.266621 -1.266621 2.448512 - 2 2 0 0 -19.185702 -71.035889 -71.035889 122.886075 - 2 1 1 0 0.444399 -7.283380 -7.283380 15.011158 - 2 1 0 1 0.027394 -6.499555 -6.499555 13.026504 - 2 0 2 0 -19.497653 -60.164283 -60.164283 100.830913 - 2 0 1 1 -0.438981 22.888126 22.888126 -46.215234 - 2 0 0 2 -20.474787 -30.246242 -30.246242 40.017697 + 2 2 0 0 -19.185667 -71.035806 -71.035806 122.885945 + 2 1 1 0 0.444386 -7.283198 -7.283198 15.010783 + 2 1 0 1 0.027382 -6.499818 -6.499818 13.027017 + 2 0 2 0 -19.497598 -60.164307 -60.164307 100.831016 + 2 0 1 1 -0.438963 22.888138 22.888138 -46.215238 + 2 0 0 2 -20.474847 -30.246377 -30.246377 40.017908 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -42769,48 +69181,74 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.256919 -1.553767 0.345834 -0.000408 0.000175 -0.003106 - 2 C 0.301448 -0.279977 0.237847 -0.001992 0.003546 -0.011450 - 3 H -2.913446 -2.092263 -1.548608 -0.001566 -0.000949 0.000908 - 4 H -3.677265 -0.276819 1.139428 0.001436 -0.001143 -0.001308 - 5 H -2.171452 -3.253443 1.504405 0.000968 0.002929 -0.001676 - 6 C 2.410654 -1.315244 1.113751 -0.001789 -0.000252 -0.009728 - 7 H 2.374475 -3.040161 2.194089 -0.002484 0.007799 0.000483 - 8 H 4.208724 -0.352018 0.924277 -0.001671 0.000810 -0.001115 - 9 H 0.054780 1.338775 -3.103104 0.009589 -0.026835 0.006601 - 10 C 0.367775 2.148178 -1.201523 -0.003519 0.007143 0.008160 - 11 H -1.016548 3.518021 -0.459480 0.002193 0.005158 0.013154 - 12 H 2.232977 3.038730 -1.177996 -0.000757 0.001619 -0.000923 + 1 C -2.256908 -1.553765 0.345831 -0.000406 0.000175 -0.003103 + 2 C 0.301466 -0.279986 0.237840 -0.001989 0.003542 -0.011450 + 3 H -2.913451 -2.092261 -1.548621 -0.001568 -0.000950 0.000905 + 4 H -3.677257 -0.276811 1.139430 0.001434 -0.001142 -0.001307 + 5 H -2.171444 -3.253440 1.504398 0.000969 0.002929 -0.001677 + 6 C 2.410667 -1.315244 1.113770 -0.001780 -0.000255 -0.009722 + 7 H 2.374463 -3.040157 2.194080 -0.002485 0.007804 0.000479 + 8 H 4.208709 -0.352017 0.924284 -0.001679 0.000808 -0.001116 + 9 H 0.054766 1.338767 -3.103106 0.009589 -0.026836 0.006600 + 10 C 0.367773 2.148187 -1.201521 -0.003517 0.007149 0.008159 + 11 H -1.016554 3.518021 -0.459462 0.002192 0.005159 0.013154 + 12 H 2.232971 3.038720 -1.178003 -0.000760 0.001617 -0.000922 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.36398191540411 - neb: sum0,sum0_old= 1.8524275354174311E-002 2.3645957845693122E-002 1 T 0.10000000000000002 + neb: final energy -156.36398154099425 + neb: sum0a,sum0b,sum0,sum0_old= 2.3643315647987377E-002 1.8520864930529915E-002 1.8520864930529915E-002 2.3643315647987377E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 171 2.9614965857988954E-002 neb: Path Energy # 7 - ---------------------------- - neb: 1 -156.37324321739513 - neb: 2 -156.36402496108167 - neb: 3 -156.33279020625747 - neb: 4 -156.26773695278592 - neb: 5 -156.20147279488640 - neb: 6 -156.20119310666840 - neb: 7 -156.26721747907584 - neb: 8 -156.33255623541163 - neb: 9 -156.36398191540411 - neb: 10 -156.37324274682101 + neb: ---------------------------- + neb: 1 -156.37324303279348 + neb: 2 -156.36402429688837 + neb: 3 -156.33278888665478 + neb: 4 -156.26773467571417 + neb: 5 -156.20147426478297 + neb: 6 -156.20119490773274 + neb: 7 -156.26721651831900 + neb: 8 -156.33255600257678 + neb: 9 -156.36398154099425 + neb: 10 -156.37324256572685 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321739513 +energy= -156.373243 C -1.300280 -0.634751 0.116911 C 0.005174 0.129343 0.001902 H -1.454897 -1.265552 -0.768832 @@ -42824,119 +69262,119 @@ C 0.058497 1.462640 0.021371 H -0.837380 2.067801 0.121336 H 0.999949 1.996997 -0.061952 12 - energy= -156.36402496108167 -C -1.285766 -0.659826 0.133178 -C 0.011695 0.114632 0.046467 -H -1.465590 -1.241955 -0.780979 -H -2.127213 0.017118 0.276738 -H -1.258389 -1.369987 0.965544 -C 1.242297 -0.724252 -0.072898 -H 1.326034 -1.443030 0.759257 -H 2.158580 -0.127702 -0.102434 -H 1.050831 -1.112474 -1.090515 -C 0.075461 1.436174 -0.054404 -H -0.803227 2.049571 0.055777 -H 1.030413 1.939881 -0.152178 +energy= -156.364024 +C -1.285760 -0.659823 0.133174 +C 0.011697 0.114643 0.046455 +H -1.465588 -1.241962 -0.780985 +H -2.127207 0.017118 0.276736 +H -1.258380 -1.369985 0.965546 +C 1.242298 -0.724255 -0.072897 +H 1.326027 -1.443024 0.759272 +H 2.158573 -0.127704 -0.102437 +H 1.050822 -1.112476 -1.090516 +C 0.075463 1.436186 -0.054393 +H -0.803226 2.049562 0.055772 +H 1.030409 1.939872 -0.152174 12 - 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energy= -156.20147279488640 -C -1.249778 -0.734816 0.155152 -C 0.071911 0.011250 0.029691 -H -1.508777 -1.186253 -0.802423 -H -2.047324 -0.051087 0.430511 -H -1.201635 -1.535149 0.893025 -C 1.287474 -0.738482 0.198221 -H 1.290935 -1.539286 0.936289 -H 2.197715 -0.152204 0.172856 -H 0.594919 -0.312649 -1.260968 -C 0.122200 1.341784 -0.306256 -H -0.705940 1.979828 -0.090841 -H 1.103427 1.795217 -0.371705 +energy= -156.201474 +C -1.249776 -0.734816 0.155140 +C 0.071913 0.011246 0.029642 +H -1.508780 -1.186262 -0.802423 +H -2.047318 -0.051086 0.430508 +H -1.201627 -1.535144 0.893030 +C 1.287473 -0.738500 0.198196 +H 1.290931 -1.539273 0.936324 +H 2.197715 -0.152202 0.172855 +H 0.594894 -0.312628 -1.260935 +C 0.122210 1.341787 -0.306235 +H -0.705937 1.979817 -0.090849 +H 1.103426 1.795212 -0.371699 12 - energy= -156.20119310666840 -C -1.239668 -0.752771 0.160610 -C 0.114021 -0.063571 0.051568 -H -1.515433 -1.174478 -0.805786 -H -2.029638 -0.062385 0.454886 -H -1.196440 -1.564343 0.880964 -C 1.286940 -0.727011 0.318580 -H 1.290315 -1.563329 0.981748 -H 2.204645 -0.161146 0.217515 -H 0.456221 -0.066253 -1.335263 -C 0.142368 1.295787 -0.416049 -H -0.675680 1.950737 -0.120312 -H 1.117475 1.766914 -0.404908 +energy= -156.201195 +C -1.239663 -0.752773 0.160600 +C 0.114030 -0.063590 0.051537 +H -1.515439 -1.174478 -0.805789 +H -2.029632 -0.062379 0.454888 +H -1.196436 -1.564339 0.880961 +C 1.286941 -0.726997 0.318595 +H 1.290310 -1.563322 0.981738 +H 2.204639 -0.161143 0.217515 +H 0.456216 -0.066260 -1.335230 +C 0.142362 1.295778 -0.416079 +H -0.675680 1.950742 -0.120279 +H 1.117478 1.766913 -0.404904 12 - energy= -156.26721747907584 -C -1.227467 -0.770089 0.172101 -C 0.128248 -0.097572 0.126946 -H -1.517901 -1.156498 -0.810592 -H -2.011476 -0.081536 0.489966 -H -1.188663 -1.604736 0.862607 -C 1.279678 -0.712890 0.407192 -H 1.286027 -1.581384 1.025121 -H 2.209345 -0.168607 0.279951 -H 0.334537 0.203395 -1.430711 -C 0.166294 1.213388 -0.514793 -H -0.634677 1.911646 -0.169434 -H 1.131182 1.723034 -0.454801 +energy= -156.267217 +C -1.227462 -0.770091 0.172096 +C 0.128254 -0.097582 0.126935 +H -1.517905 -1.156497 -0.810598 +H -2.011470 -0.081532 0.489968 +H -1.188660 -1.604734 0.862603 +C 1.279682 -0.712884 0.407206 +H 1.286022 -1.581382 1.025113 +H 2.209340 -0.168603 0.279954 +H 0.334529 0.203393 -1.430706 +C 0.166289 1.213388 -0.514798 +H -0.634676 1.911647 -0.169415 +H 1.131184 1.723028 -0.454805 12 - energy= -156.33255623541163 -C -1.211834 -0.793989 0.180627 -C 0.141154 -0.121183 0.148209 -H -1.526518 -1.132572 -0.815616 -H -1.982949 -0.110934 0.542422 -H -1.171876 -1.660556 0.832847 -C 1.278353 -0.703536 0.498841 -H 1.274578 -1.597494 1.087088 -H 2.217720 -0.176841 0.375604 -H 0.188511 0.469801 -1.530480 -C 0.182062 1.160494 -0.587363 -H -0.586814 1.878429 -0.216950 -H 1.152741 1.666532 -0.531676 +energy= -156.332556 +C -1.211829 -0.793988 0.180626 +C 0.141158 -0.121183 0.148207 +H -1.526521 -1.132572 -0.815618 +H -1.982945 -0.110936 0.542422 +H -1.171873 -1.660557 0.832844 +C 1.278350 -0.703536 0.498840 +H 1.274576 -1.597497 1.087092 +H 2.217721 -0.176838 0.375611 +H 0.188503 0.469803 -1.530487 +C 0.182061 1.160499 -0.587356 +H -0.586814 1.878429 -0.216948 +H 1.152742 1.666529 -0.531681 12 - energy= -156.36398191540411 -C -1.194309 -0.822218 0.183007 -C 0.159519 -0.148157 0.125863 -H -1.541729 -1.107177 -0.819488 -H -1.945924 -0.146486 0.602959 -H -1.149083 -1.721647 0.796097 -C 1.275663 -0.695997 0.589371 -H 1.256517 -1.608783 1.161061 -H 2.227160 -0.186280 0.489106 -H 0.028988 0.708449 -1.642091 -C 0.194618 1.136766 -0.635818 -H -0.537934 1.861656 -0.243146 -H 1.181640 1.608026 -0.623369 +energy= -156.363982 +C -1.194304 -0.822217 0.183006 +C 0.159529 -0.148162 0.125859 +H -1.541731 -1.107177 -0.819494 +H -1.945920 -0.146482 0.602960 +H -1.149078 -1.721646 0.796093 +C 1.275669 -0.695997 0.589381 +H 1.256511 -1.608781 1.161057 +H 2.227152 -0.186279 0.489110 +H 0.028981 0.708445 -1.642092 +C 0.194617 1.136771 -0.635817 +H -0.537937 1.861656 -0.243137 +H 1.181637 1.608021 -0.623372 12 - energy= -156.37324274682101 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -42950,14 +69388,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 171 2.9619927870665932E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -42965,17 +69403,20 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 7 -156.300981 -156.201473 -156.373243 -156.201193 0.29620 0.00378 0.00368 0.29651 4338.2 +@neb 7 -156.300980 -156.201474 -156.373243 -156.201195 0.02961 0.00717 0.00697 0.02966 51.3 - neb: iteration # 8 8 + it,converged= 7 F + neb: iteration # 8 neb: using fixed point - neb: ||,= 0.13370262007390324 0.17826461016315845 - neb: running internal beads + neb: ||,= 0.13368539140444130 0.17822690414636519 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -42985,6 +69426,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -43001,9 +69452,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -43032,7 +69483,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -43044,314 +69495,572 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 292.9 - Time prior to 1st pass: 292.9 + Time after variat. SCF: 51.6 + Time prior to 1st pass: 51.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215556 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.926D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149543 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3647354616 -2.76D+02 2.85D-04 1.43D-04 293.7 - d= 0,ls=0.0,diis 2 -156.3647619317 -2.65D-05 6.09D-05 3.28D-06 294.0 - d= 0,ls=0.0,diis 3 -156.3647620559 -1.24D-07 2.64D-05 3.45D-06 294.3 - d= 0,ls=0.0,diis 4 -156.3647624792 -4.23D-07 6.60D-06 5.56D-08 294.6 - d= 0,ls=0.0,diis 5 -156.3647624819 -2.71D-09 2.84D-06 4.29D-08 294.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3647624876 -5.73D-09 4.01D-07 1.73D-10 295.2 - d= 0,ls=0.0,diis 7 -156.3647624877 -3.21D-11 9.83D-08 5.99D-12 295.5 + d= 0,ls=0.0,diis 1 -156.3647347044 -2.76D+02 2.86D-04 1.43D-04 51.7 + d= 0,ls=0.0,diis 2 -156.3647611726 -2.65D-05 6.09D-05 3.29D-06 51.7 + d= 0,ls=0.0,diis 3 -156.3647612959 -1.23D-07 2.65D-05 3.47D-06 51.8 + d= 0,ls=0.0,diis 4 -156.3647617215 -4.26D-07 6.58D-06 5.50D-08 51.8 - Total DFT energy = -156.364762487663 - One electron energy = -446.339682257500 - Coulomb energy = 194.449694569398 - Exchange-Corr. energy = -24.609878682622 - Nuclear repulsion energy = 120.135103883062 + Total DFT energy = -156.364761721486 + One electron energy = -446.339570468070 + Coulomb energy = 194.449518277639 + Exchange-Corr. energy = -24.609875046510 + Nuclear repulsion energy = 120.135165515455 - Numeric. integr. density = 32.000000843418 + Numeric. integr. density = 32.000000841148 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009682D+01 + Vector 1 Occ=2.000000D+00 E=-1.012593D+01 + MO Center= 9.8D-03, 1.2D-01, 5.2D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985305 2 C s 11 0.110315 2 C s + 15 -0.096656 2 C s 45 0.033827 10 C s + 1 -0.028435 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011330D+01 + MO Center= -1.2D+00, -6.6D-01, 1.3D-01, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.973422 1 C s 25 -0.157828 6 C s + 2 0.111555 1 C s 6 -0.095400 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011159D+01 + MO Center= 1.2D+00, -7.2D-01, -6.9D-02, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.973324 6 C s 1 0.156440 1 C s + 26 0.110883 6 C s 30 -0.092353 6 C s + 10 0.026390 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009678D+01 MO Center= 7.5D-02, 1.4D+00, -5.3D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985225 10 C s + 40 0.985227 10 C s 41 0.106674 10 C s + 45 -0.082009 10 C s 15 0.025689 2 C s - Vector 5 Occ=2.000000D+00 E=-8.090389D-01 + Vector 5 Occ=2.000000D+00 E=-8.090469D-01 MO Center= 5.9D-02, 2.4D-02, -1.9D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333122 2 C s 30 0.251641 6 C s - 6 0.224102 1 C s 45 0.192428 10 C s - 11 0.170943 2 C s 10 -0.162879 2 C s + 15 0.333130 2 C s 30 0.251664 6 C s + 6 0.224100 1 C s 45 0.192397 10 C s + 11 0.170946 2 C s 10 -0.162881 2 C s + 41 0.110857 10 C s 25 -0.104982 6 C s + 26 0.103507 6 C s 40 -0.100301 10 C s - Vector 6 Occ=2.000000D+00 E=-6.921519D-01 + Vector 6 Occ=2.000000D+00 E=-6.921589D-01 MO Center= -3.1D-01, -5.9D-01, 4.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.513222 1 C s 30 -0.406449 6 C s - 1 -0.167263 1 C s 2 0.157895 1 C s + 6 0.513178 1 C s 30 -0.406529 6 C s + 1 -0.167249 1 C s 2 0.157881 1 C s + 12 -0.147429 2 C px 25 0.132324 6 C s + 26 -0.124114 6 C s 21 0.101871 4 H s + 19 0.094502 3 H s 23 0.094520 5 H s - Vector 7 Occ=2.000000D+00 E=-6.783429D-01 + Vector 7 Occ=2.000000D+00 E=-6.783428D-01 MO Center= 2.1D-01, 4.0D-01, -2.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.415802 10 C s 30 -0.347380 6 C s - 6 -0.210805 1 C s 13 0.200572 2 C py - 41 0.174089 10 C s 40 -0.165708 10 C s + 45 0.415799 10 C s 30 -0.347282 6 C s + 6 -0.210912 1 C s 13 0.200587 2 C py + 41 0.174094 10 C s 40 -0.165714 10 C s + 25 0.113324 6 C s 26 -0.108649 6 C s + 49 0.099265 11 H s 51 0.093018 12 H s - Vector 8 Occ=2.000000D+00 E=-5.175917D-01 + Vector 8 Occ=2.000000D+00 E=-5.175911D-01 MO Center= 6.4D-02, 4.0D-01, 1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.470884 2 C s 45 -0.274214 10 C s - 30 -0.207788 6 C s 43 -0.208118 10 C py - 6 -0.185812 1 C s 3 0.151727 1 C px - 27 -0.150722 6 C px + 15 0.470887 2 C s 45 -0.274215 10 C s + 30 -0.207794 6 C s 43 -0.208078 10 C py + 6 -0.185820 1 C s 3 0.151744 1 C px + 27 -0.150747 6 C px 11 0.136503 2 C s + 10 -0.133484 2 C s 51 -0.126775 12 H s - Vector 9 Occ=2.000000D+00 E=-4.516497D-01 + Vector 9 Occ=2.000000D+00 E=-4.516510D-01 MO Center= 8.4D-02, 2.7D-01, 4.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.253904 10 C px 12 0.187930 2 C px - 4 -0.163498 1 C py 46 0.161021 10 C px - 28 0.150038 6 C py + 42 0.253838 10 C px 12 0.187921 2 C px + 4 -0.163504 1 C py 46 0.160970 10 C px + 28 0.150031 6 C py 16 0.142356 2 C px + 49 -0.138591 11 H s 34 -0.137728 7 H s + 51 0.132981 12 H s 30 -0.124254 6 C s - Vector 10 Occ=2.000000D+00 E=-4.452066D-01 - MO Center= 7.7D-02, 1.9D-01, -5.1D-03, r^2= 3.4D+00 + Vector 10 Occ=2.000000D+00 E=-4.452093D-01 + MO Center= 7.7D-02, 1.9D-01, -5.2D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.228939 2 C py 43 -0.227978 10 C py - 27 0.197854 6 C px 3 -0.181221 1 C px - 17 0.158940 2 C py + 13 0.228921 2 C py 43 -0.227990 10 C py + 27 0.197827 6 C px 3 -0.181199 1 C px + 17 0.158936 2 C py 36 0.148935 8 H s + 45 -0.144916 10 C s 21 0.137976 4 H s + 31 0.137224 6 C px 47 -0.127872 10 C py - Vector 11 Occ=2.000000D+00 E=-4.394022D-01 - MO Center= 1.5D-01, -5.6D-01, -3.4D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.394094D-01 + MO Center= 1.5D-01, -5.5D-01, -3.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.259644 6 C pz 5 0.190688 1 C pz - 33 0.188249 6 C pz 38 -0.170019 9 H s + 29 0.259617 6 C pz 5 0.190648 1 C pz + 33 0.188228 6 C pz 38 -0.170009 9 H s + 39 -0.149222 9 H s 14 0.138908 2 C pz + 9 0.138159 1 C pz 23 0.137629 5 H s + 24 0.122196 5 H s 42 0.116285 10 C px - Vector 12 Occ=2.000000D+00 E=-3.907490D-01 + Vector 12 Occ=2.000000D+00 E=-3.907554D-01 MO Center= -4.6D-01, -9.1D-01, -2.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.314121 1 C pz 9 0.249839 1 C pz - 29 -0.226312 6 C pz 19 -0.201693 3 H s - 20 -0.186068 3 H s 33 -0.185909 6 C pz + 5 0.314131 1 C pz 9 0.249847 1 C pz + 29 -0.226301 6 C pz 19 -0.201699 3 H s + 20 -0.186073 3 H s 33 -0.185901 6 C pz + 23 0.149687 5 H s 34 -0.137046 7 H s + 24 0.133963 5 H s 38 0.134057 9 H s - Vector 13 Occ=2.000000D+00 E=-3.701435D-01 + Vector 13 Occ=2.000000D+00 E=-3.701446D-01 MO Center= -6.4D-01, -4.3D-02, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.285245 1 C py 8 0.226538 1 C py - 21 0.198519 4 H s 22 0.185687 4 H s - 42 0.185146 10 C px + 4 0.285220 1 C py 8 0.226523 1 C py + 21 0.198532 4 H s 22 0.185698 4 H s + 42 0.185140 10 C px 23 -0.143490 5 H s + 24 -0.141485 5 H s 51 0.141288 12 H s + 52 0.141584 12 H s 27 -0.140171 6 C px - Vector 14 Occ=2.000000D+00 E=-3.555326D-01 + Vector 14 Occ=2.000000D+00 E=-3.555392D-01 MO Center= 6.6D-01, -3.4D-01, -2.9D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.263528 6 C py 13 -0.230448 2 C py - 32 0.215540 6 C py 43 0.202326 10 C py - 37 0.196055 8 H s 36 0.191318 8 H s - 3 0.164550 1 C px + 28 0.263520 6 C py 13 -0.230475 2 C py + 32 0.215533 6 C py 43 0.202348 10 C py + 37 0.196034 8 H s 36 0.191304 8 H s + 3 0.164541 1 C px 17 -0.142789 2 C py + 35 -0.137404 7 H s 34 -0.126568 7 H s - Vector 15 Occ=2.000000D+00 E=-3.324829D-01 + Vector 15 Occ=2.000000D+00 E=-3.324871D-01 MO Center= 1.0D-01, 2.6D-01, -6.9D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.284812 2 C px 3 -0.209041 1 C px - 27 -0.205618 6 C px 16 0.200983 2 C px - 28 0.188190 6 C py 42 -0.185009 10 C px - 50 0.174654 11 H s 7 -0.171287 1 C px - 46 -0.157237 10 C px 31 -0.156311 6 C px + 12 0.284798 2 C px 3 -0.209030 1 C px + 27 -0.205601 6 C px 16 0.200966 2 C px + 28 0.188186 6 C py 42 -0.185047 10 C px + 50 0.174666 11 H s 7 -0.171280 1 C px + 46 -0.157267 10 C px 31 -0.156298 6 C px - Vector 16 Occ=2.000000D+00 E=-2.397377D-01 + Vector 16 Occ=2.000000D+00 E=-2.397362D-01 MO Center= 3.9D-02, 6.3D-01, -3.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376181 10 C pz 44 0.348273 10 C pz - 18 0.315170 2 C pz 14 0.308170 2 C pz + 48 0.376160 10 C pz 44 0.348255 10 C pz + 18 0.315194 2 C pz 14 0.308191 2 C pz + 39 0.136608 9 H s 20 0.127371 3 H s + 24 -0.116763 5 H s 35 -0.103604 7 H s + 29 -0.092913 6 C pz 38 0.091622 9 H s - Vector 17 Occ=0.000000D+00 E= 3.915326D-02 + Vector 17 Occ=0.000000D+00 E= 3.915456D-02 MO Center= -1.0D-02, 5.5D-01, -3.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.639882 10 C pz 18 0.634898 2 C pz - 14 0.378161 2 C pz 20 0.347738 3 H s - 44 -0.336115 10 C pz 39 0.272840 9 H s - 24 -0.213641 5 H s 35 -0.209606 7 H s + 48 -0.639906 10 C pz 18 0.634879 2 C pz + 14 0.378153 2 C pz 20 0.347738 3 H s + 44 -0.336123 10 C pz 39 0.272834 9 H s + 24 -0.213648 5 H s 35 -0.209615 7 H s + 9 0.131703 1 C pz 19 0.081429 3 H s - Vector 18 Occ=0.000000D+00 E= 1.168903D-01 + Vector 18 Occ=0.000000D+00 E= 1.168873D-01 MO Center= 9.4D-02, -5.1D-01, -5.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.256359 6 C s 6 1.202826 1 C s - 39 -0.735197 9 H s 24 -0.660678 5 H s - 35 -0.663416 7 H s 20 -0.642008 3 H s - 45 0.609233 10 C s 37 -0.596773 8 H s - 22 -0.585052 4 H s 52 -0.497934 12 H s + 30 1.256442 6 C s 6 1.202811 1 C s + 39 -0.735326 9 H s 24 -0.660719 5 H s + 35 -0.663489 7 H s 20 -0.642054 3 H s + 45 0.609089 10 C s 37 -0.596699 8 H s + 22 -0.584963 4 H s 52 -0.497787 12 H s - Vector 19 Occ=0.000000D+00 E= 1.522734D-01 - MO Center= 3.0D-01, -2.0D-01, -7.7D-03, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.522700D-01 + MO Center= 3.0D-01, -1.9D-01, -7.7D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.885555 8 H s 22 0.854758 4 H s - 32 -0.727526 6 C py 39 -0.687757 9 H s - 35 -0.647327 7 H s 8 -0.635657 1 C py - 52 0.558603 12 H s 47 -0.480240 10 C py - 31 -0.443179 6 C px 45 -0.442898 10 C s + 37 0.885684 8 H s 22 0.854906 4 H s + 32 -0.727500 6 C py 39 -0.687699 9 H s + 35 -0.647205 7 H s 8 -0.635597 1 C py + 52 0.558565 12 H s 47 -0.480264 10 C py + 31 -0.443243 6 C px 45 -0.442875 10 C s - Vector 20 Occ=0.000000D+00 E= 1.691145D-01 + Vector 20 Occ=0.000000D+00 E= 1.691168D-01 MO Center= -2.0D-01, 7.1D-01, 9.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.011984 11 H s 52 -0.925342 12 H s - 46 0.843680 10 C px 22 0.740025 4 H s - 7 0.677924 1 C px 37 -0.490745 8 H s - 31 0.482198 6 C px 24 -0.451565 5 H s - 35 0.381208 7 H s 6 0.343561 1 C s + 50 1.011891 11 H s 52 -0.925248 12 H s + 46 0.843576 10 C px 22 0.739986 4 H s + 7 0.677942 1 C px 37 -0.490741 8 H s + 31 0.482223 6 C px 24 -0.451728 5 H s + 35 0.381352 7 H s 6 0.343839 1 C s - Vector 21 Occ=0.000000D+00 E= 1.823413D-01 + Vector 21 Occ=0.000000D+00 E= 1.823359D-01 MO Center= -2.2D-01, -9.2D-01, 2.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.795992 1 C s 30 -1.453806 6 C s - 24 -1.016105 5 H s 20 -0.847501 3 H s - 39 0.783680 9 H s 37 0.732000 8 H s - 22 -0.620373 4 H s 35 0.571487 7 H s - 8 -0.322335 1 C py 16 0.266448 2 C px + 6 1.795866 1 C s 30 -1.453739 6 C s + 24 -1.016117 5 H s 20 -0.847456 3 H s + 39 0.783803 9 H s 37 0.732123 8 H s + 22 -0.620333 4 H s 35 0.571219 7 H s + 8 -0.322383 1 C py 16 0.266376 2 C px - Vector 22 Occ=0.000000D+00 E= 1.899607D-01 + Vector 22 Occ=0.000000D+00 E= 1.899564D-01 MO Center= 9.4D-02, -5.2D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.970727 6 C pz 35 -0.932320 7 H s - 39 0.917804 9 H s 45 0.833374 10 C s - 20 0.767883 3 H s 9 0.728612 1 C pz - 24 -0.661293 5 H s 52 -0.550814 12 H s - 50 -0.511421 11 H s 18 -0.474284 2 C pz + 33 0.971054 6 C pz 35 -0.932878 7 H s + 39 0.917895 9 H s 45 0.832302 10 C s + 20 0.768167 3 H s 9 0.728873 1 C pz + 24 -0.661466 5 H s 52 -0.550236 12 H s + 50 -0.510736 11 H s 18 -0.474444 2 C pz - Vector 23 Occ=0.000000D+00 E= 1.994040D-01 + Vector 23 Occ=0.000000D+00 E= 1.994088D-01 MO Center= 2.5D-01, 6.9D-01, 1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.647675 10 C s 30 -0.984091 6 C s - 50 -0.983748 11 H s 52 -0.953702 12 H s - 37 0.759259 8 H s 35 0.600869 7 H s - 6 -0.575883 1 C s 24 0.527760 5 H s - 9 -0.489231 1 C pz 33 -0.473189 6 C pz + 45 1.648297 10 C s 30 -0.984316 6 C s + 50 -0.984137 11 H s 52 -0.954149 12 H s + 37 0.759357 8 H s 35 0.600285 7 H s + 6 -0.576233 1 C s 24 0.527275 5 H s + 9 -0.488653 1 C pz 33 -0.472566 6 C pz - Vector 24 Occ=0.000000D+00 E= 2.088129D-01 + Vector 24 Occ=0.000000D+00 E= 2.088063D-01 MO Center= -3.0D-01, -1.1D+00, -1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.207478 3 H s 9 1.038032 1 C pz - 39 -0.929049 9 H s 24 -0.878051 5 H s - 35 0.877863 7 H s 33 -0.854358 6 C pz - 15 0.370231 2 C s 30 -0.303329 6 C s - 22 -0.286376 4 H s 5 0.268291 1 C pz + 20 1.207481 3 H s 9 1.038097 1 C pz + 39 -0.928906 9 H s 24 -0.878168 5 H s + 35 0.877817 7 H s 33 -0.854254 6 C pz + 15 0.370265 2 C s 30 -0.303409 6 C s + 22 -0.286414 4 H s 5 0.268315 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.355999D-01 + Vector 25 Occ=0.000000D+00 E= 2.356006D-01 MO Center= -1.1D-01, 2.5D-01, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.105024 4 H s 37 -0.971592 8 H s - 8 -0.869800 1 C py 50 -0.855833 11 H s - 32 0.847915 6 C py 52 0.673499 12 H s - 46 -0.629753 10 C px 30 0.622572 6 C s - 24 -0.614619 5 H s 35 0.606381 7 H s + 22 1.105015 4 H s 37 -0.971543 8 H s + 8 -0.869807 1 C py 50 -0.855895 11 H s + 32 0.847931 6 C py 52 0.673506 12 H s + 46 -0.629763 10 C px 30 0.622724 6 C s + 24 -0.614564 5 H s 35 0.606321 7 H s - Vector 26 Occ=0.000000D+00 E= 2.572579D-01 + Vector 26 Occ=0.000000D+00 E= 2.572492D-01 MO Center= -7.9D-02, -3.6D-01, -6.7D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.884987 2 C s 30 -1.104750 6 C s - 6 -1.081341 1 C s 31 1.085550 6 C px - 7 -0.997670 1 C px 45 -0.746574 10 C s - 17 -0.697082 2 C py 8 -0.555110 1 C py - 47 0.371531 10 C py 39 0.368146 9 H s + 15 2.884865 2 C s 30 -1.104679 6 C s + 6 -1.081297 1 C s 31 1.085560 6 C px + 7 -0.997655 1 C px 45 -0.746652 10 C s + 17 -0.697111 2 C py 8 -0.555120 1 C py + 47 0.371425 10 C py 39 0.368150 9 H s - Vector 27 Occ=0.000000D+00 E= 3.450887D-01 - MO Center= 1.2D-01, 1.9D-01, -5.7D-03, r^2= 4.9D+00 + Vector 27 Occ=0.000000D+00 E= 3.450848D-01 + MO Center= 1.2D-01, 1.9D-01, -5.8D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.382317 2 C px 46 -1.498433 10 C px - 30 -1.287850 6 C s 52 1.151778 12 H s - 6 1.145702 1 C s 50 -1.107610 11 H s - 7 0.975391 1 C px 31 0.976120 6 C px - 32 -0.959819 6 C py 8 0.901386 1 C py + 16 2.382238 2 C px 46 -1.498534 10 C px + 30 -1.287768 6 C s 52 1.151886 12 H s + 6 1.145663 1 C s 50 -1.107715 11 H s + 7 0.975373 1 C px 31 0.976074 6 C px + 32 -0.959768 6 C py 8 0.901350 1 C py - Vector 28 Occ=0.000000D+00 E= 4.352342D-01 + Vector 28 Occ=0.000000D+00 E= 4.352379D-01 MO Center= 7.5D-02, 1.2D+00, -4.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.112265 2 C py 45 -2.931630 10 C s - 47 2.873781 10 C py 15 2.338455 2 C s - 31 -0.918016 6 C px 7 0.840065 1 C px - 37 0.657649 8 H s 22 0.605583 4 H s - 8 -0.450632 1 C py 6 0.444960 1 C s + 17 3.112242 2 C py 45 -2.931670 10 C s + 47 2.873799 10 C py 15 2.338559 2 C s + 31 -0.917980 6 C px 7 0.840033 1 C px + 37 0.657637 8 H s 22 0.605573 4 H s + 8 -0.450634 1 C py 6 0.444936 1 C s - Vector 29 Occ=0.000000D+00 E= 6.492827D-01 + Vector 29 Occ=0.000000D+00 E= 6.492770D-01 MO Center= -2.3D-02, -6.1D-01, 3.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.639782 6 C px 8 0.503774 1 C py - 7 -0.491494 1 C px 27 -0.471001 6 C px - 3 0.435617 1 C px 21 -0.361438 4 H s - 36 -0.355076 8 H s 15 0.345827 2 C s - 43 0.318977 10 C py 4 -0.309152 1 C py + 31 0.639833 6 C px 8 0.503735 1 C py + 7 -0.491540 1 C px 27 -0.471023 6 C px + 3 0.435654 1 C px 21 -0.361427 4 H s + 36 -0.355079 8 H s 15 0.345870 2 C s + 43 0.318932 10 C py 4 -0.309123 1 C py + + Vector 30 Occ=0.000000D+00 E= 6.888548D-01 + MO Center= -5.6D-01, -1.1D-01, 1.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.750016 1 C px 8 0.709392 1 C py + 46 -0.685391 10 C px 32 -0.594873 6 C py + 3 -0.492192 1 C px 17 0.483728 2 C py + 4 -0.477766 1 C py 16 0.422709 2 C px + 28 0.363312 6 C py 42 0.356570 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.090382D-01 + MO Center= 1.8D-01, 2.7D-01, -4.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.598117 6 C px 44 -0.582546 10 C pz + 9 0.578275 1 C pz 48 0.571699 10 C pz + 17 -0.524691 2 C py 14 -0.470978 2 C pz + 33 0.443262 6 C pz 32 -0.363164 6 C py + 5 -0.316304 1 C pz 27 -0.296728 6 C px + + Vector 32 Occ=0.000000D+00 E= 7.192853D-01 + MO Center= 2.8D-01, -1.1D-01, 6.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.907566 2 C py 7 0.759332 1 C px + 31 -0.745010 6 C px 15 -0.550580 2 C s + 28 -0.479170 6 C py 32 0.479288 6 C py + 27 0.466196 6 C px 45 -0.446472 10 C s + 43 0.420601 10 C py 3 -0.412581 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.680099D-01 + MO Center= 1.3D-01, -4.1D-01, 6.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.139302 6 C pz 9 -0.884417 1 C pz + 29 -0.649693 6 C pz 5 0.522339 1 C pz + 17 -0.385085 2 C py 38 0.340148 9 H s + 19 -0.331239 3 H s 23 0.309088 5 H s + 48 0.294065 10 C pz 30 -0.271388 6 C s + + Vector 34 Occ=0.000000D+00 E= 8.188588D-01 + MO Center= 1.4D-01, 4.6D-01, 5.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.888452 2 C py 48 0.771718 10 C pz + 44 -0.738350 10 C pz 45 -0.711828 10 C s + 8 -0.526720 1 C py 33 -0.501609 6 C pz + 18 -0.394355 2 C pz 14 0.385908 2 C pz + 30 0.385289 6 C s 32 -0.381592 6 C py + + Vector 35 Occ=0.000000D+00 E= 8.413416D-01 + MO Center= 3.7D-01, 1.3D-01, 8.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.000691 2 C px 7 0.669715 1 C px + 12 -0.665656 2 C px 45 -0.622242 10 C s + 32 -0.571136 6 C py 17 0.566045 2 C py + 6 0.439632 1 C s 31 0.431230 6 C px + 36 -0.421096 8 H s 49 0.378004 11 H s + + Vector 36 Occ=0.000000D+00 E= 8.549892D-01 + MO Center= 1.2D-01, 1.1D+00, 4.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.659410 12 H s 16 0.623288 2 C px + 47 0.612872 10 C py 7 0.466473 1 C px + 49 -0.467142 11 H s 43 -0.463850 10 C py + 13 -0.438754 2 C py 45 0.402189 10 C s + 8 0.389597 1 C py 12 -0.386150 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.756602D-01 + MO Center= -4.7D-01, 9.8D-02, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.464755 2 C py 18 0.890813 2 C pz + 8 -0.785209 1 C py 31 -0.774484 6 C px + 45 -0.735615 10 C s 9 -0.712203 1 C pz + 30 0.688397 6 C s 14 -0.528907 2 C pz + 16 -0.502393 2 C px 20 -0.451457 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.317638D-01 + MO Center= -3.8D-02, -3.0D-01, -1.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.409430 6 C pz 9 1.264611 1 C pz + 18 -1.164846 2 C pz 17 1.146475 2 C py + 45 -0.840761 10 C s 24 -0.697200 5 H s + 35 -0.695852 7 H s 8 -0.688044 1 C py + 29 -0.592052 6 C pz 5 -0.538806 1 C pz + + Vector 39 Occ=0.000000D+00 E= 9.795639D-01 + MO Center= -2.3D-01, -8.0D-01, -6.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.242653 2 C py 45 -0.836896 10 C s + 8 -0.709290 1 C py 20 -0.594872 3 H s + 19 0.529776 3 H s 35 -0.489824 7 H s + 7 0.481469 1 C px 38 0.483436 9 H s + 13 -0.463459 2 C py 23 0.457664 5 H s + + Vector 40 Occ=0.000000D+00 E= 9.922054D-01 + MO Center= 3.5D-01, -7.5D-02, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.432295 2 C px 32 -1.291850 6 C py + 8 1.133018 1 C py 37 0.934870 8 H s + 46 -0.821713 10 C px 6 0.787704 1 C s + 31 -0.735650 6 C px 52 0.703610 12 H s + 30 -0.675479 6 C s 22 -0.668499 4 H s + + Vector 41 Occ=0.000000D+00 E= 1.041933D+00 + MO Center= -2.1D-01, -7.3D-01, -7.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.825210 3 H s 18 0.699492 2 C pz + 19 -0.622351 3 H s 46 0.624829 10 C px + 39 0.548938 9 H s 35 -0.522493 7 H s + 52 -0.518467 12 H s 23 0.515599 5 H s + 34 0.490050 7 H s 24 -0.464157 5 H s + + Vector 42 Occ=0.000000D+00 E= 1.058042D+00 + MO Center= -3.7D-02, 7.8D-01, 7.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.738434 10 C px 52 -1.250074 12 H s + 50 1.223639 11 H s 42 -0.863893 10 C px + 24 0.757744 5 H s 8 0.637763 1 C py + 32 -0.621883 6 C py 37 0.554247 8 H s + 35 -0.517848 7 H s 31 -0.400311 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.084144D+00 + MO Center= 1.2D-01, -4.7D-01, -3.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.836000 9 H s 20 -0.708214 3 H s + 36 0.710219 8 H s 16 0.641941 2 C px + 21 -0.584296 4 H s 38 -0.561117 9 H s + 19 0.550037 3 H s 37 -0.516609 8 H s + 33 0.503617 6 C pz 6 0.456846 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.086744D+00 + MO Center= -1.9D-01, -8.6D-01, 2.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.833468 5 H s 39 0.767116 9 H s + 35 -0.735355 7 H s 46 -0.738953 10 C px + 23 -0.648681 5 H s 34 0.628556 7 H s + 20 -0.554307 3 H s 21 0.542227 4 H s + 9 -0.519793 1 C pz 38 -0.473909 9 H s + + Vector 45 Occ=0.000000D+00 E= 1.117707D+00 + MO Center= -4.5D-01, -4.2D-02, 9.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.132056 4 H s 21 -0.787157 4 H s + 36 -0.623133 8 H s 45 0.623632 10 C s + 50 -0.593126 11 H s 7 0.580909 1 C px + 17 -0.565575 2 C py 6 -0.548733 1 C s + 47 0.524107 10 C py 37 0.519758 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.143327D+00 + MO Center= 7.3D-01, -1.8D-01, -6.1D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.405403 2 C py 31 -1.274857 6 C px + 47 1.074588 10 C py 37 1.033045 8 H s + 52 -0.643171 12 H s 35 0.585994 7 H s + 6 0.552526 1 C s 45 -0.533126 10 C s + 50 -0.524046 11 H s 36 -0.481923 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.167866D+00 + MO Center= -1.9D-01, -9.3D-02, 3.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.939073 2 C py 45 -1.533593 10 C s + 47 1.427292 10 C py 7 1.031907 1 C px + 30 0.932062 6 C s 13 -0.722137 2 C py + 50 -0.640969 11 H s 15 0.596989 2 C s + 52 -0.548721 12 H s 23 -0.531649 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431515D+00 + MO Center= 1.1D-02, 5.2D-01, -2.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.362686 10 C s 41 -1.271189 10 C s + 17 -0.986923 2 C py 11 -0.929606 2 C s + 15 0.886724 2 C s 52 -0.634066 12 H s + 50 -0.617170 11 H s 2 -0.555619 1 C s + 26 -0.507491 6 C s 30 0.505367 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.513577D+00 + MO Center= -6.2D-03, 7.5D-01, -1.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.066596 2 C px 46 -2.857342 10 C px + 30 -1.648455 6 C s 6 1.354584 1 C s + 50 -0.810140 11 H s 12 -0.804326 2 C px + 8 0.777433 1 C py 32 -0.751960 6 C py + 51 0.688727 12 H s 52 0.684077 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.756867D+00 + MO Center= 4.9D-02, 3.5D-01, -4.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.545488 10 C s 6 -2.247888 1 C s + 17 -1.855040 2 C py 30 -1.793594 6 C s + 15 -1.532245 2 C s 41 -1.268973 10 C s + 47 -1.174267 10 C py 2 1.021691 1 C s + 26 0.976409 6 C s 11 0.648919 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.896364D+00 + MO Center= 1.9D-01, 2.6D-02, 4.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.163224 2 C s 30 -2.983244 6 C s + 45 -2.520010 10 C s 6 -2.060272 1 C s + 11 -1.657458 2 C s 26 1.057532 6 C s + 47 0.799957 10 C py 32 -0.734531 6 C py + 2 0.720293 1 C s 41 0.535666 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.049214D+00 + MO Center= -1.6D-01, -6.9D-01, 5.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.353528 1 C s 30 -3.797929 6 C s + 16 2.899218 2 C px 2 -1.566027 1 C s + 26 1.428189 6 C s 46 -0.996605 10 C px + 7 0.817349 1 C px 31 0.710815 6 C px + 32 -0.574192 6 C py 24 -0.492388 5 H s center of mass -------------- - x = 0.01356306 y = 0.02602340 z = 0.02138845 + x = 0.01356732 y = 0.02602987 z = 0.02138705 moments of inertia (a.u.) ------------------ - 196.836000888841 -4.374993481715 16.020722358194 - -4.374993481715 213.581389911693 6.033344629694 - 16.020722358194 6.033344629694 383.407061371240 + 196.836664312435 -4.374804837968 16.020075022194 + -4.374804837968 213.580293637902 6.032747118256 + 16.020075022194 6.032747118256 383.406719130915 Multipole analysis of the density --------------------------------- @@ -43360,19 +70069,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.026199 -0.163074 -0.163074 0.299949 - 1 0 1 0 -0.191106 0.146696 0.146696 -0.484498 - 1 0 0 1 -0.015935 -0.272266 -0.272266 0.528597 + 1 1 0 0 -0.026190 -0.163124 -0.163124 0.300058 + 1 0 1 0 -0.190809 0.146762 0.146762 -0.484333 + 1 0 0 1 -0.015957 -0.272259 -0.272259 0.528562 - 2 2 0 0 -18.910617 -74.971106 -74.971106 131.031594 - 2 1 1 0 0.199377 -1.435804 -1.435804 3.070986 - 2 1 0 1 -0.070284 5.055227 5.055227 -10.180737 - 2 0 2 0 -19.487749 -68.646422 -68.646422 117.805095 - 2 0 1 1 -0.145283 1.794405 1.794405 -3.734092 - 2 0 0 2 -20.664057 -16.735045 -16.735045 12.806033 + 2 2 0 0 -18.910388 -74.970623 -74.970623 131.030858 + 2 1 1 0 0.199397 -1.435756 -1.435756 3.070910 + 2 1 0 1 -0.070267 5.055029 5.055029 -10.180325 + 2 0 2 0 -19.487036 -68.646193 -68.646193 117.805351 + 2 0 1 1 -0.145406 1.794190 1.794190 -3.733786 + 2 0 0 2 -20.663953 -16.735010 -16.735010 12.806067 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -43393,28 +70163,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.430085 -1.247150 0.255475 0.000932 -0.001698 -0.002426 - 2 C 0.019181 0.221651 0.098055 0.003408 -0.006332 -0.006074 - 3 H -2.768307 -2.344164 -1.477008 -0.002074 -0.000961 0.000186 - 4 H -4.021269 0.031217 0.528348 0.003326 -0.000869 -0.000530 - 5 H -2.376481 -2.595261 1.824421 0.000295 0.000716 -0.001756 - 6 C 2.345586 -1.365679 -0.141412 0.001559 -0.002378 0.008148 - 7 H 2.501818 -2.734532 1.422580 0.002081 0.004866 0.012658 - 8 H 4.078569 -0.240135 -0.185212 0.001053 -0.001725 0.000255 - 9 H 1.994495 -2.105090 -2.057520 -0.016670 0.021122 -0.006250 - 10 C 0.142267 2.718276 -0.100182 0.001401 -0.005159 -0.007922 - 11 H -1.520167 3.877156 0.095841 0.004390 -0.005217 0.004037 - 12 H 1.949595 3.663723 -0.294466 0.000298 -0.002364 -0.000328 + 1 C -2.430074 -1.247146 0.255467 0.000934 -0.001696 -0.002424 + 2 C 0.019188 0.221669 0.098032 0.003411 -0.006330 -0.006076 + 3 H -2.768304 -2.344176 -1.477019 -0.002075 -0.000961 0.000185 + 4 H -4.021259 0.031217 0.528342 0.003325 -0.000869 -0.000529 + 5 H -2.376463 -2.595256 1.824423 0.000294 0.000715 -0.001756 + 6 C 2.345586 -1.365681 -0.141407 0.001560 -0.002377 0.008150 + 7 H 2.501804 -2.734519 1.422608 0.002082 0.004865 0.012658 + 8 H 4.078558 -0.240140 -0.185218 0.001051 -0.001725 0.000255 + 9 H 1.994475 -2.105096 -2.057522 -0.016669 0.021121 -0.006251 + 10 C 0.142270 2.718290 -0.100164 0.001401 -0.005162 -0.007920 + 11 H -1.520170 3.877141 0.095833 0.004388 -0.005216 0.004037 + 12 H 1.949590 3.663711 -0.294457 0.000298 -0.002365 -0.000329 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.36476248766260 + neb: final energy -156.36476172148599 neb: running bead 3 NWChem DFT Module @@ -43424,6 +70194,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -43440,9 +70220,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -43471,7 +70251,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -43483,316 +70263,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 296.1 - Time prior to 1st pass: 296.1 + Time after variat. SCF: 52.1 + Time prior to 1st pass: 52.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.936D+05 #integrals = 8.836D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3351781632 -2.77D+02 5.86D-04 6.30D-04 296.9 - d= 0,ls=0.0,diis 2 -156.3353023925 -1.24D-04 1.85D-04 3.76D-05 297.2 - d= 0,ls=0.0,diis 3 -156.3353033181 -9.26D-07 8.35D-05 3.57D-05 297.5 - d= 0,ls=0.0,diis 4 -156.3353077870 -4.47D-06 9.32D-06 1.83D-07 297.8 - d= 0,ls=0.0,diis 5 -156.3353078088 -2.18D-08 4.39D-06 5.08D-08 298.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3353078145 -5.63D-09 1.68D-06 1.05D-08 298.4 - d= 0,ls=0.0,diis 7 -156.3353078159 -1.45D-09 3.22D-07 6.73D-11 298.7 + d= 0,ls=0.0,diis 1 -156.3351763933 -2.77D+02 5.86D-04 6.30D-04 52.1 + d= 0,ls=0.0,diis 2 -156.3353005927 -1.24D-04 1.84D-04 3.78D-05 52.1 + d= 0,ls=0.0,diis 3 -156.3353015332 -9.41D-07 8.28D-05 3.57D-05 52.2 + d= 0,ls=0.0,diis 4 -156.3353059927 -4.46D-06 8.79D-06 1.46D-07 52.2 + d= 0,ls=0.0,diis 5 -156.3353060161 -2.34D-08 2.34D-06 7.00D-09 52.3 - Total DFT energy = -156.335307815927 - One electron energy = -447.546032201863 - Coulomb energy = 195.043876091379 - Exchange-Corr. energy = -24.602944619355 - Nuclear repulsion energy = 120.769792913911 + Total DFT energy = -156.335306016094 + One electron energy = -447.546138433158 + Coulomb energy = 195.043981180233 + Exchange-Corr. energy = -24.602954569525 + Nuclear repulsion energy = 120.769805806357 - Numeric. integr. density = 31.999972114035 + Numeric. integr. density = 31.999972114318 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009158D+01 + Vector 1 Occ=2.000000D+00 E=-1.012664D+01 + MO Center= 1.4D-02, 1.0D-01, 9.1D-02, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985198 2 C s 11 0.111047 2 C s + 15 -0.098307 2 C s 45 0.033447 10 C s + 1 -0.031633 1 C s 25 -0.026982 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011761D+01 + MO Center= 1.2D+00, -7.2D-01, -2.1D-02, r^2= 8.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.981713 6 C s 26 0.111848 6 C s + 1 -0.092527 1 C s 30 -0.091773 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011466D+01 + MO Center= -1.2D+00, -6.9D-01, 1.5D-01, r^2= 8.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981487 1 C s 2 0.111855 1 C s + 6 -0.093682 1 C s 25 0.090987 6 C s + 10 0.033592 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009156D+01 MO Center= 9.3D-02, 1.4D+00, -1.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985369 10 C s + 40 0.985370 10 C s 41 0.106935 10 C s + 45 -0.082465 10 C s 15 0.025620 2 C s - Vector 5 Occ=2.000000D+00 E=-8.179208D-01 + Vector 5 Occ=2.000000D+00 E=-8.179203D-01 MO Center= 1.1D-01, -1.1D-02, -1.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.349861 2 C s 30 0.254846 6 C s - 6 0.205309 1 C s 45 0.176079 10 C s + 15 0.349861 2 C s 30 0.254853 6 C s + 6 0.205312 1 C s 45 0.176069 10 C s 11 0.168085 2 C s 10 -0.164526 2 C s + 25 -0.108280 6 C s 41 0.106937 10 C s + 26 0.106209 6 C s 40 -0.096500 10 C s - Vector 6 Occ=2.000000D+00 E=-6.949615D-01 + Vector 6 Occ=2.000000D+00 E=-6.949618D-01 MO Center= -5.4D-01, -5.5D-01, 8.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.547928 1 C s 30 -0.338438 6 C s - 1 -0.178637 1 C s 2 0.168729 1 C s + 6 0.547918 1 C s 30 -0.338465 6 C s + 1 -0.178633 1 C s 2 0.168725 1 C s + 12 -0.149453 2 C px 25 0.110712 6 C s + 21 0.107861 4 H s 26 -0.103650 6 C s + 19 0.101424 3 H s 23 0.101880 5 H s - Vector 7 Occ=2.000000D+00 E=-6.759189D-01 + Vector 7 Occ=2.000000D+00 E=-6.759165D-01 MO Center= 3.4D-01, 4.2D-01, -3.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.417081 10 C s 30 0.383900 6 C s - 13 -0.202476 2 C py 41 -0.173145 10 C s - 40 0.166002 10 C s + 45 -0.417080 10 C s 30 0.383871 6 C s + 13 -0.202480 2 C py 41 -0.173148 10 C s + 40 0.166005 10 C s 6 0.127428 1 C s + 25 -0.125855 6 C s 26 0.121210 6 C s + 49 -0.103687 11 H s 51 -0.090029 12 H s - Vector 8 Occ=2.000000D+00 E=-5.172403D-01 + Vector 8 Occ=2.000000D+00 E=-5.172382D-01 MO Center= 1.9D-01, 2.4D-01, 3.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.472958 2 C s 45 -0.264994 10 C s - 30 -0.239766 6 C s 43 -0.190403 10 C py - 6 -0.185716 1 C s 27 -0.165458 6 C px - 3 0.150768 1 C px + 15 0.472954 2 C s 45 -0.264987 10 C s + 30 -0.239767 6 C s 43 -0.190386 10 C py + 6 -0.185719 1 C s 27 -0.165468 6 C px + 3 0.150773 1 C px 10 -0.127330 2 C s + 11 0.126360 2 C s 51 -0.121594 12 H s - Vector 9 Occ=2.000000D+00 E=-4.619695D-01 + Vector 9 Occ=2.000000D+00 E=-4.619703D-01 MO Center= 3.2D-01, -2.9D-01, 4.1D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.212985 6 C pz 42 -0.169930 10 C px - 34 0.162948 7 H s 33 0.160847 6 C pz + 29 0.213003 6 C pz 42 -0.169908 10 C px + 34 0.162952 7 H s 33 0.160860 6 C pz + 12 -0.141793 2 C px 4 0.133341 1 C py + 35 0.122936 7 H s 14 0.117857 2 C pz + 19 -0.118166 3 H s 38 -0.117908 9 H s - Vector 10 Occ=2.000000D+00 E=-4.458967D-01 + Vector 10 Occ=2.000000D+00 E=-4.458953D-01 MO Center= 1.4D-02, 2.4D-01, 4.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.236494 10 C py 13 0.229654 2 C py - 27 0.186247 6 C px 3 -0.184838 1 C px - 17 0.170075 2 C py 45 -0.168573 10 C s + 43 -0.236491 10 C py 13 0.229645 2 C py + 27 0.186242 6 C px 3 -0.184832 1 C px + 17 0.170073 2 C py 45 -0.168591 10 C s + 36 0.141161 8 H s 21 0.138679 4 H s + 47 -0.127271 10 C py 7 -0.125147 1 C px - Vector 11 Occ=2.000000D+00 E=-4.366989D-01 + Vector 11 Occ=2.000000D+00 E=-4.366983D-01 MO Center= -9.8D-02, 5.6D-02, -2.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.218290 10 C px 5 0.168671 1 C pz - 29 0.167336 6 C pz + 42 0.218299 10 C px 5 0.168660 1 C pz + 29 0.167317 6 C pz 23 0.146404 5 H s + 46 0.144630 10 C px 12 0.138647 2 C px + 38 -0.138236 9 H s 49 -0.138530 11 H s + 39 -0.134749 9 H s 4 -0.131043 1 C py - Vector 12 Occ=2.000000D+00 E=-3.935816D-01 + Vector 12 Occ=2.000000D+00 E=-3.935824D-01 MO Center= -6.2D-01, -7.7D-01, -6.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.308856 1 C pz 9 0.246483 1 C pz - 19 -0.215164 3 H s 20 -0.199508 3 H s - 29 -0.192642 6 C pz 33 -0.165599 6 C pz + 5 0.308861 1 C pz 9 0.246488 1 C pz + 19 -0.215166 3 H s 20 -0.199508 3 H s + 29 -0.192637 6 C pz 33 -0.165596 6 C pz + 34 -0.121429 7 H s 38 0.120336 9 H s + 23 0.112432 5 H s 35 -0.102507 7 H s - Vector 13 Occ=2.000000D+00 E=-3.719196D-01 + Vector 13 Occ=2.000000D+00 E=-3.719185D-01 MO Center= -5.5D-01, -7.5D-03, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.281376 1 C py 8 0.223102 1 C py - 42 0.199691 10 C px 21 0.179398 4 H s - 23 -0.168342 5 H s 24 -0.165982 5 H s - 22 0.164224 4 H s 51 0.154547 12 H s - 52 0.154155 12 H s + 4 0.281366 1 C py 8 0.223095 1 C py + 42 0.199692 10 C px 21 0.179403 4 H s + 23 -0.168336 5 H s 24 -0.165977 5 H s + 22 0.164229 4 H s 51 0.154547 12 H s + 52 0.154153 12 H s 13 -0.140818 2 C py - Vector 14 Occ=2.000000D+00 E=-3.504878D-01 + Vector 14 Occ=2.000000D+00 E=-3.504885D-01 MO Center= 4.8D-01, -3.3D-01, 7.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.238348 1 C px 37 0.215953 8 H s - 36 0.196379 8 H s 27 0.191592 6 C px - 28 0.188638 6 C py 7 0.182435 1 C px - 13 -0.174172 2 C py 12 -0.172981 2 C px - 31 0.155995 6 C px 32 0.156469 6 C py + 3 0.238347 1 C px 37 0.215946 8 H s + 36 0.196372 8 H s 27 0.191585 6 C px + 28 0.188631 6 C py 7 0.182432 1 C px + 13 -0.174184 2 C py 12 -0.172983 2 C px + 31 0.155990 6 C px 32 0.156463 6 C py - Vector 15 Occ=2.000000D+00 E=-3.254110D-01 + Vector 15 Occ=2.000000D+00 E=-3.254089D-01 MO Center= 3.4D-01, 3.9D-02, -2.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.259785 6 C py 12 0.242718 2 C px - 32 0.206204 6 C py 16 0.183487 2 C px - 50 0.170091 11 H s 27 -0.150766 6 C px + 28 0.259787 6 C py 12 0.242714 2 C px + 32 0.206209 6 C py 16 0.183482 2 C px + 50 0.170093 11 H s 27 -0.150764 6 C px + 39 -0.148773 9 H s 42 -0.149084 10 C px + 49 0.148750 11 H s 3 -0.134067 1 C px - Vector 16 Occ=2.000000D+00 E=-2.311072D-01 + Vector 16 Occ=2.000000D+00 E=-2.311034D-01 MO Center= 1.1D-01, 6.0D-01, -1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.374877 10 C pz 44 0.344841 10 C pz - 18 0.311526 2 C pz 14 0.288868 2 C pz - 39 0.160014 9 H s + 48 0.374873 10 C pz 44 0.344836 10 C pz + 18 0.311535 2 C pz 14 0.288875 2 C pz + 39 0.160014 9 H s 29 -0.127571 6 C pz + 20 0.121709 3 H s 33 -0.116462 6 C pz + 38 0.105042 9 H s 24 -0.099771 5 H s - Vector 17 Occ=0.000000D+00 E= 3.823751D-02 + Vector 17 Occ=0.000000D+00 E= 3.824194D-02 MO Center= -3.7D-02, 5.0D-01, -8.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.655450 2 C pz 48 -0.622180 10 C pz - 20 0.418514 3 H s 14 0.378297 2 C pz - 39 0.324040 9 H s 44 -0.319471 10 C pz - 24 -0.155683 5 H s 6 -0.153633 1 C s - 9 0.150883 1 C pz + 18 0.655449 2 C pz 48 -0.622194 10 C pz + 20 0.418510 3 H s 14 0.378295 2 C pz + 39 0.324017 9 H s 44 -0.319474 10 C pz + 24 -0.155703 5 H s 6 -0.153613 1 C s + 9 0.150890 1 C pz 45 0.146181 10 C s - Vector 18 Occ=0.000000D+00 E= 1.016479D-01 + Vector 18 Occ=0.000000D+00 E= 1.016451D-01 MO Center= 5.4D-01, -8.3D-01, -2.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.261823 6 C s 39 -0.997846 9 H s - 6 0.835323 1 C s 35 -0.738156 7 H s - 24 -0.568171 5 H s 20 -0.501566 3 H s - 45 0.417250 10 C s 32 -0.409919 6 C py - 37 -0.328743 8 H s 52 -0.326345 12 H s + 30 1.261826 6 C s 39 -0.997893 9 H s + 6 0.835266 1 C s 35 -0.738169 7 H s + 24 -0.568151 5 H s 20 -0.501556 3 H s + 45 0.417194 10 C s 32 -0.409947 6 C py + 37 -0.328693 8 H s 52 -0.326288 12 H s - Vector 19 Occ=0.000000D+00 E= 1.421035D-01 + Vector 19 Occ=0.000000D+00 E= 1.421034D-01 MO Center= 2.4D-01, 1.5D-01, -3.8D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.983069 4 H s 37 -0.956863 8 H s - 6 0.942850 1 C s 52 -0.676297 12 H s - 45 0.565664 10 C s 32 0.551940 6 C py - 39 0.553905 9 H s 31 0.521758 6 C px - 47 0.503502 10 C py 50 -0.433393 11 H s + 22 -0.983112 4 H s 37 -0.956896 8 H s + 6 0.942947 1 C s 52 -0.676270 12 H s + 45 0.565660 10 C s 32 0.551918 6 C py + 39 0.553846 9 H s 31 0.521770 6 C px + 47 0.503500 10 C py 50 -0.433405 11 H s - Vector 20 Occ=0.000000D+00 E= 1.696644D-01 + Vector 20 Occ=0.000000D+00 E= 1.696673D-01 MO Center= -1.2D-01, 6.5D-01, 7.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.012209 11 H s 52 -0.873121 12 H s - 22 0.837253 4 H s 46 0.824693 10 C px - 7 0.727616 1 C px 37 -0.575684 8 H s - 35 0.492286 7 H s 31 0.441774 6 C px - 33 -0.374229 6 C pz 16 0.283029 2 C px + 50 1.012150 11 H s 52 -0.873099 12 H s + 22 0.837264 4 H s 46 0.824660 10 C px + 7 0.727617 1 C px 37 -0.575777 8 H s + 35 0.492378 7 H s 31 0.441801 6 C px + 33 -0.374309 6 C pz 16 0.283025 2 C px - Vector 21 Occ=0.000000D+00 E= 1.754147D-01 + Vector 21 Occ=0.000000D+00 E= 1.754127D-01 MO Center= -2.6D-01, -1.1D+00, 2.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.424620 5 H s 6 -1.171952 1 C s - 39 -0.917240 9 H s 30 0.835651 6 C s - 8 0.679394 1 C py 33 -0.677773 6 C pz - 37 -0.600804 8 H s 9 -0.410214 1 C pz - 35 0.410263 7 H s 20 0.394064 3 H s + 24 1.424667 5 H s 6 -1.171926 1 C s + 39 -0.917203 9 H s 30 0.835588 6 C s + 8 0.679409 1 C py 33 -0.677752 6 C pz + 37 -0.600710 8 H s 9 -0.410256 1 C pz + 35 0.410252 7 H s 20 0.394013 3 H s - Vector 22 Occ=0.000000D+00 E= 1.827182D-01 + Vector 22 Occ=0.000000D+00 E= 1.827180D-01 MO Center= -1.2D-01, -6.6D-01, -7.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.411767 1 C s 20 -1.129141 3 H s - 35 1.104308 7 H s 33 -0.737328 6 C pz - 30 -0.687223 6 C s 45 -0.614884 10 C s - 22 -0.560770 4 H s 52 0.536167 12 H s - 9 -0.498722 1 C pz 18 0.375554 2 C pz + 6 1.411730 1 C s 20 -1.129112 3 H s + 35 1.104392 7 H s 33 -0.737392 6 C pz + 30 -0.687380 6 C s 45 -0.614706 10 C s + 22 -0.560734 4 H s 52 0.536074 12 H s + 9 -0.498700 1 C pz 18 0.375551 2 C pz - Vector 23 Occ=0.000000D+00 E= 2.018560D-01 + Vector 23 Occ=0.000000D+00 E= 2.018597D-01 MO Center= 6.3D-01, 8.4D-01, 8.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.701729 10 C s 30 -1.271834 6 C s - 50 -1.034571 11 H s 52 -1.023609 12 H s - 37 0.922472 8 H s 35 0.645393 7 H s - 17 -0.472856 2 C py 6 -0.460178 1 C s - 33 -0.444989 6 C pz 47 0.385993 10 C py + 45 1.701775 10 C s 30 -1.271886 6 C s + 50 -1.034610 11 H s 52 -1.023678 12 H s + 37 0.922494 8 H s 35 0.645325 7 H s + 17 -0.472903 2 C py 6 -0.460275 1 C s + 33 -0.444938 6 C pz 47 0.386055 10 C py - Vector 24 Occ=0.000000D+00 E= 2.103066D-01 + Vector 24 Occ=0.000000D+00 E= 2.103073D-01 MO Center= -7.6D-01, -9.3D-01, -1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.340716 3 H s 9 1.161062 1 C pz - 24 -0.849369 5 H s 22 -0.663088 4 H s - 35 0.665292 7 H s 39 -0.634872 9 H s - 33 -0.561781 6 C pz 15 0.513207 2 C s - 30 -0.485729 6 C s 45 -0.365881 10 C s + 20 1.340773 3 H s 9 1.161106 1 C pz + 24 -0.849394 5 H s 22 -0.663065 4 H s + 35 0.665201 7 H s 39 -0.634863 9 H s + 33 -0.561722 6 C pz 15 0.513203 2 C s + 30 -0.485517 6 C s 45 -0.366132 10 C s - Vector 25 Occ=0.000000D+00 E= 2.370768D-01 + Vector 25 Occ=0.000000D+00 E= 2.370785D-01 MO Center= -2.1D-01, 2.5D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.067049 4 H s 50 -0.971554 11 H s - 8 -0.863729 1 C py 37 -0.845195 8 H s - 32 0.813381 6 C py 24 -0.723375 5 H s - 35 0.694093 7 H s 30 0.677882 6 C s - 46 -0.652934 10 C px 52 0.635848 12 H s + 22 1.067059 4 H s 50 -0.971611 11 H s + 8 -0.863738 1 C py 37 -0.845181 8 H s + 32 0.813375 6 C py 24 -0.723307 5 H s + 35 0.694043 7 H s 30 0.677935 6 C s + 46 -0.652956 10 C px 52 0.635860 12 H s - Vector 26 Occ=0.000000D+00 E= 2.612036D-01 + Vector 26 Occ=0.000000D+00 E= 2.612024D-01 MO Center= -2.0D-01, -3.7D-01, 5.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.898719 2 C s 6 -1.156951 1 C s - 31 1.084616 6 C px 7 -1.027937 1 C px - 30 -1.024962 6 C s 45 -0.724807 10 C s - 17 -0.719049 2 C py 8 -0.627059 1 C py - 47 0.357701 10 C py 37 -0.336201 8 H s + 15 2.898679 2 C s 6 -1.156913 1 C s + 31 1.084626 6 C px 7 -1.027925 1 C px + 30 -1.024946 6 C s 45 -0.724846 10 C s + 17 -0.719052 2 C py 8 -0.627051 1 C py + 47 0.357661 10 C py 37 -0.336218 8 H s - Vector 27 Occ=0.000000D+00 E= 3.436169D-01 + Vector 27 Occ=0.000000D+00 E= 3.436183D-01 MO Center= 2.4D-01, 1.9D-01, -3.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.375526 2 C px 46 -1.480938 10 C px - 30 -1.425725 6 C s 52 1.176861 12 H s - 6 1.126040 1 C s 50 -1.075102 11 H s - 31 1.056116 6 C px 32 -0.938114 6 C py - 7 0.926039 1 C px 8 0.861755 1 C py + 16 2.375504 2 C px 46 -1.480986 10 C px + 30 -1.425670 6 C s 52 1.176912 12 H s + 6 1.126049 1 C s 50 -1.075156 11 H s + 31 1.056093 6 C px 32 -0.938086 6 C py + 7 0.926048 1 C px 8 0.861756 1 C py - Vector 28 Occ=0.000000D+00 E= 4.262422D-01 + Vector 28 Occ=0.000000D+00 E= 4.262472D-01 MO Center= 1.0D-01, 1.1D+00, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.070835 2 C py 45 -2.961228 10 C s - 47 2.784196 10 C py 15 2.329530 2 C s - 31 -0.902851 6 C px 7 0.816387 1 C px - 37 0.647334 8 H s 22 0.543076 4 H s - 48 -0.477512 10 C pz 6 0.459055 1 C s + 17 3.070829 2 C py 45 -2.961221 10 C s + 47 2.784208 10 C py 15 2.329542 2 C s + 31 -0.902839 6 C px 7 0.816393 1 C px + 37 0.647339 8 H s 22 0.543076 4 H s + 48 -0.477457 10 C pz 6 0.459069 1 C s - Vector 29 Occ=0.000000D+00 E= 6.492544D-01 + Vector 29 Occ=0.000000D+00 E= 6.492542D-01 MO Center= -4.6D-02, -6.6D-01, 6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.690266 6 C px 8 0.572396 1 C py - 27 -0.485230 6 C px 7 -0.448890 1 C px - 3 0.427179 1 C px 15 0.368084 2 C s - 21 -0.362352 4 H s 36 -0.334558 8 H s - 4 -0.319854 1 C py 43 0.301779 10 C py + 31 0.690289 6 C px 8 0.572385 1 C py + 27 -0.485236 6 C px 7 -0.448912 1 C px + 3 0.427198 1 C px 15 0.368099 2 C s + 21 -0.362347 4 H s 36 -0.334566 8 H s + 4 -0.319838 1 C py 43 0.301756 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.818564D-01 + MO Center= -7.0D-01, -1.6D-01, -9.6D-04, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.803579 1 C px 17 0.675007 2 C py + 8 0.622008 1 C py 46 -0.590098 10 C px + 3 -0.525669 1 C px 32 -0.488390 6 C py + 4 -0.452611 1 C py 15 -0.429545 2 C s + 6 0.416083 1 C s 9 -0.370024 1 C pz + + Vector 31 Occ=0.000000D+00 E= 7.242326D-01 + MO Center= -4.9D-01, 2.8D-01, 1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.725205 1 C pz 44 -0.624155 10 C pz + 48 0.556640 10 C pz 14 -0.512111 2 C pz + 7 0.470650 1 C px 5 -0.414647 1 C pz + 19 0.368809 3 H s 8 0.301369 1 C py + 3 -0.272405 1 C px 33 0.269926 6 C pz + + Vector 32 Occ=0.000000D+00 E= 7.253935D-01 + MO Center= 8.9D-01, -2.9D-01, -6.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.987929 2 C py 31 -0.952544 6 C px + 32 0.672589 6 C py 28 -0.610194 6 C py + 27 0.530804 6 C px 7 0.526180 1 C px + 45 -0.528264 10 C s 15 -0.502321 2 C s + 43 0.455574 10 C py 30 0.436317 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.698388D-01 + MO Center= 5.2D-01, -1.2D-01, -9.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.146945 6 C pz 17 -0.803199 2 C py + 29 -0.653553 6 C pz 48 0.589436 10 C pz + 9 -0.492099 1 C pz 30 -0.483331 6 C s + 18 -0.441659 2 C pz 38 0.429952 9 H s + 45 0.427032 10 C s 16 0.420700 2 C px + + Vector 34 Occ=0.000000D+00 E= 8.016138D-01 + MO Center= -7.0D-03, 1.6D-01, 5.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.217411 2 C py 45 -0.881632 10 C s + 8 -0.746964 1 C py 44 -0.646711 10 C pz + 9 -0.518910 1 C pz 48 0.501255 10 C pz + 30 0.469325 6 C s 32 -0.396172 6 C py + 46 0.396502 10 C px 6 0.383334 1 C s + + Vector 35 Occ=0.000000D+00 E= 8.371840D-01 + MO Center= 6.1D-01, -2.4D-02, 2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.821240 2 C px 18 0.631506 2 C pz + 12 -0.604990 2 C px 9 -0.595706 1 C pz + 31 0.500194 6 C px 48 -0.474354 10 C pz + 14 -0.442904 2 C pz 36 -0.434656 8 H s + 33 0.425592 6 C pz 34 -0.401398 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.587004D-01 + MO Center= -3.0D-02, 1.3D+00, 2.6D-04, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.701550 11 H s 51 0.606435 12 H s + 47 -0.567352 10 C py 17 -0.537250 2 C py + 13 0.530496 2 C py 16 0.465613 2 C px + 31 0.412558 6 C px 9 0.381210 1 C pz + 43 0.364737 10 C py 18 -0.354922 2 C pz + + Vector 37 Occ=0.000000D+00 E= 8.690727D-01 + MO Center= -3.9D-01, -7.6D-02, 1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950701 2 C px 18 -0.788726 2 C pz + 7 0.734295 1 C px 8 0.575288 1 C py + 14 0.539514 2 C pz 31 0.539566 6 C px + 12 -0.485114 2 C px 9 0.436828 1 C pz + 39 -0.401446 9 H s 47 0.360067 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.278432D-01 + MO Center= -4.0D-02, -4.1D-01, -3.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.378714 6 C pz 17 1.334080 2 C py + 9 1.146380 1 C pz 18 -0.968719 2 C pz + 45 -0.969325 10 C s 8 -0.888809 1 C py + 24 -0.732746 5 H s 35 -0.724533 7 H s + 39 0.663452 9 H s 29 -0.626911 6 C pz + + Vector 39 Occ=0.000000D+00 E= 9.832626D-01 + MO Center= 4.6D-01, -1.4D-01, -3.9D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.509812 2 C px 32 -1.268081 6 C py + 8 1.023200 1 C py 37 1.013647 8 H s + 46 -0.881793 10 C px 6 0.834090 1 C s + 52 0.767708 12 H s 31 -0.715191 6 C px + 30 -0.685131 6 C s 35 -0.586915 7 H s + + Vector 40 Occ=0.000000D+00 E= 9.886698D-01 + MO Center= -1.4D-01, -6.1D-01, -2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.132811 2 C py 45 -0.812356 10 C s + 8 -0.736072 1 C py 20 -0.730862 3 H s + 35 -0.610163 7 H s 38 0.569753 9 H s + 19 0.526021 3 H s 46 -0.518025 10 C px + 37 0.488060 8 H s 32 -0.485036 6 C py + + Vector 41 Occ=0.000000D+00 E= 1.028732D+00 + MO Center= 8.2D-02, -6.9D-01, 7.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.672423 2 C pz 35 -0.661039 7 H s + 34 0.645880 7 H s 39 0.632860 9 H s + 22 -0.570844 4 H s 20 0.557305 3 H s + 8 0.533103 1 C py 23 0.444059 5 H s + 38 -0.426773 9 H s 19 -0.411119 3 H s + + Vector 42 Occ=0.000000D+00 E= 1.059840D+00 + MO Center= -1.8D-01, 3.3D-01, 1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.527354 10 C px 52 -1.120392 12 H s + 50 1.098653 11 H s 24 0.954576 5 H s + 42 -0.763442 10 C px 35 -0.681668 7 H s + 8 0.590386 1 C py 32 -0.580136 6 C py + 37 0.517550 8 H s 20 -0.479785 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.080149D+00 + MO Center= 1.9D-02, -3.2D-01, -4.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.958032 3 H s 39 -0.914906 9 H s + 19 -0.670610 3 H s 36 -0.593334 8 H s + 52 -0.582218 12 H s 50 0.578718 11 H s + 38 0.561248 9 H s 6 -0.532403 1 C s + 16 -0.523290 2 C px 33 -0.509314 6 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088468D+00 + MO Center= -7.9D-01, -4.0D-01, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.948795 10 C px 21 -0.827423 4 H s + 23 0.653395 5 H s 22 0.635240 4 H s + 24 -0.627461 5 H s 52 -0.559846 12 H s + 31 -0.496278 6 C px 42 -0.490470 10 C px + 32 -0.483821 6 C py 16 0.451597 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.124473D+00 + MO Center= -6.6D-01, -6.6D-01, 3.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.162058 2 C py 22 -1.150101 4 H s + 31 -0.957731 6 C px 45 -0.820318 10 C s + 6 0.748980 1 C s 7 -0.739862 1 C px + 21 0.683936 4 H s 34 -0.682583 7 H s + 3 0.613791 1 C px 35 0.605566 7 H s + + Vector 46 Occ=0.000000D+00 E= 1.144341D+00 + MO Center= 6.8D-01, 6.8D-01, -7.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.555794 2 C py 47 1.528611 10 C py + 50 -0.993953 11 H s 31 -0.923101 6 C px + 37 0.923673 8 H s 52 -0.842797 12 H s + 43 -0.648448 10 C py 36 -0.618868 8 H s + 32 0.523857 6 C py 49 0.492214 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.177774D+00 + MO Center= 3.7D-01, -3.8D-01, -5.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.641987 2 C py 45 -1.632059 10 C s + 47 0.944655 10 C py 7 0.903389 1 C px + 30 0.852685 6 C s 15 0.747651 2 C s + 16 0.699823 2 C px 13 -0.648269 2 C py + 36 0.554856 8 H s 37 -0.545238 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.449785D+00 + MO Center= -5.0D-02, 5.3D-01, -7.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.464630 10 C s 41 -1.280093 10 C s + 17 -1.046823 2 C py 11 -0.900700 2 C s + 15 0.791519 2 C s 52 -0.720547 12 H s + 16 -0.695901 2 C px 30 0.657606 6 C s + 2 -0.618115 1 C s 50 -0.541009 11 H s + + Vector 49 Occ=0.000000D+00 E= 1.491639D+00 + MO Center= 1.9D-02, 8.1D-01, -6.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.877880 2 C px 46 -2.783545 10 C px + 30 -1.946224 6 C s 6 1.464245 1 C s + 50 -0.896946 11 H s 12 -0.755286 2 C px + 51 0.713591 12 H s 8 0.672842 1 C py + 49 -0.661952 11 H s 45 0.639483 10 C s + + Vector 50 Occ=0.000000D+00 E= 1.772373D+00 + MO Center= 4.7D-02, 1.1D-01, -3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -2.837400 10 C s 6 2.806295 1 C s + 30 2.019570 6 C s 17 1.577226 2 C py + 2 -1.198299 1 C s 26 -1.114969 6 C s + 41 1.091842 10 C s 47 1.019151 10 C py + 16 0.613037 2 C px 22 -0.499212 4 H s + + Vector 51 Occ=0.000000D+00 E= 1.847045D+00 + MO Center= 4.6D-01, 9.8D-02, 9.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.027996 2 C s 30 -3.294323 6 C s + 45 -2.969859 10 C s 11 -1.638538 2 C s + 26 1.164805 6 C s 16 1.078999 2 C px + 47 0.907366 10 C py 32 -0.835647 6 C py + 41 0.703105 10 C s 17 0.687876 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.051623D+00 + MO Center= -3.5D-01, -6.1D-01, 5.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.441049 1 C s 30 -2.761478 6 C s + 16 2.270566 2 C px 15 -1.973827 2 C s + 2 -1.608806 1 C s 26 1.209755 6 C s + 45 0.865962 10 C s 7 0.829858 1 C px + 11 0.747087 2 C s 46 -0.592051 10 C px center of mass -------------- - x = 0.02669653 y = -0.00116096 z = 0.03026348 + x = 0.02669731 y = -0.00115953 z = 0.03025834 moments of inertia (a.u.) ------------------ - 193.566417325493 -8.438335132506 13.370828858931 - -8.438335132506 212.304016307710 15.630801547945 - 13.370828858931 15.630801547945 375.883064595219 + 193.566890826054 -8.438556626122 13.370088029203 + -8.438556626122 212.303543498013 15.630157236087 + 13.370088029203 15.630157236087 375.883544032712 Multipole analysis of the density --------------------------------- @@ -43801,19 +70838,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.052422 -0.343645 -0.343645 0.634868 - 1 0 1 0 -0.193246 0.492242 0.492242 -1.177730 - 1 0 0 1 0.001304 -0.376808 -0.376808 0.754920 + 1 1 0 0 -0.052429 -0.343659 -0.343659 0.634888 + 1 0 1 0 -0.193149 0.492272 0.492272 -1.177694 + 1 0 0 1 0.001270 -0.376760 -0.376760 0.754790 - 2 2 0 0 -19.015394 -73.986897 -73.986897 128.958400 - 2 1 1 0 0.392007 -2.830797 -2.830797 6.053600 - 2 1 0 1 0.124675 4.231076 4.231076 -8.337478 - 2 0 2 0 -19.924450 -67.124123 -67.124123 114.323796 - 2 0 1 1 -0.404177 4.714632 4.714632 -9.833442 - 2 0 0 2 -20.570425 -17.221510 -17.221510 13.872595 + 2 2 0 0 -19.015469 -73.986814 -73.986814 128.958160 + 2 1 1 0 0.392053 -2.830856 -2.830856 6.053764 + 2 1 0 1 0.124717 4.230868 4.230868 -8.337019 + 2 0 2 0 -19.924377 -67.124206 -67.124206 114.324034 + 2 0 1 1 -0.404226 4.714445 4.714445 -9.833117 + 2 0 0 2 -20.570430 -17.221471 -17.221471 13.872513 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -43834,28 +70932,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.404927 -1.298599 0.285395 0.001996 -0.003575 -0.004738 - 2 C 0.027956 0.194814 0.171538 0.008979 -0.014606 -0.015618 - 3 H -2.793491 -2.295392 -1.497387 -0.003406 -0.001590 0.000379 - 4 H -3.969580 -0.023884 0.654738 0.006705 -0.001426 -0.001134 - 5 H -2.331685 -2.732928 1.769340 0.000206 0.000899 -0.002841 - 6 C 2.346063 -1.364243 -0.042822 0.003606 -0.004597 0.021778 - 7 H 2.460850 -2.805478 1.492552 0.004241 0.006291 0.028017 - 8 H 4.094638 -0.256471 0.034064 0.003599 -0.001901 0.001983 - 9 H 1.756204 -1.578322 -2.131407 -0.038198 0.042807 -0.020129 - 10 C 0.174841 2.656479 -0.256910 0.002641 -0.009337 -0.015814 - 11 H -1.452939 3.836656 -0.034864 0.008647 -0.009209 0.008431 - 12 H 2.007272 3.547381 -0.475318 0.000984 -0.003756 -0.000315 + 1 C -2.404925 -1.298601 0.285379 0.001996 -0.003573 -0.004736 + 2 C 0.027951 0.194817 0.171506 0.008976 -0.014611 -0.015621 + 3 H -2.793495 -2.295407 -1.497394 -0.003406 -0.001590 0.000378 + 4 H -3.969573 -0.023883 0.654732 0.006706 -0.001426 -0.001134 + 5 H -2.331670 -2.732920 1.769343 0.000205 0.000899 -0.002840 + 6 C 2.346065 -1.364247 -0.042819 0.003609 -0.004598 0.021779 + 7 H 2.460843 -2.805455 1.492587 0.004241 0.006291 0.028017 + 8 H 4.094630 -0.256471 0.034054 0.003597 -0.001901 0.001983 + 9 H 1.756191 -1.578325 -2.131401 -0.038198 0.042808 -0.020128 + 10 C 0.174847 2.656490 -0.256893 0.002641 -0.009330 -0.015813 + 11 H -1.452937 3.836644 -0.034872 0.008649 -0.009211 0.008430 + 12 H 2.007276 3.547372 -0.475304 0.000984 -0.003758 -0.000316 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.33530781592742 + neb: final energy -156.33530601609417 neb: running bead 4 NWChem DFT Module @@ -43865,6 +70963,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -43881,9 +70989,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -43912,7 +71020,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -43924,331 +71032,582 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 299.3 - Time prior to 1st pass: 299.3 + Time after variat. SCF: 52.5 + Time prior to 1st pass: 52.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.951D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 32.000033023460 + Grid integrated density: 32.000033025909 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2707414640 -2.77D+02 6.77D-04 6.98D-04 300.0 - Grid integrated density: 32.000033030900 + d= 0,ls=0.0,diis 1 -156.2707383140 -2.77D+02 6.77D-04 6.98D-04 52.6 + Grid integrated density: 32.000033033665 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2708965431 -1.55D-04 1.78D-04 2.39D-05 300.3 - Grid integrated density: 32.000033028710 + d= 0,ls=0.0,diis 2 -156.2708933339 -1.55D-04 1.80D-04 2.42D-05 52.6 + Grid integrated density: 32.000033030943 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2708970791 -5.36D-07 8.50D-05 2.71D-05 300.6 - Grid integrated density: 32.000033032106 + d= 0,ls=0.0,diis 3 -156.2708938112 -4.77D-07 8.61D-05 2.77D-05 52.6 + Grid integrated density: 32.000033034809 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2709005244 -3.45D-06 1.81D-05 5.24D-07 300.9 - Grid integrated density: 32.000033032689 + d= 0,ls=0.0,diis 4 -156.2708973526 -3.54D-06 1.75D-05 5.14D-07 52.7 + Grid integrated density: 32.000033035160 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2709006066 -8.22D-08 3.72D-06 2.33D-08 301.2 - Grid integrated density: 32.000033032601 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2709006103 -3.68D-09 9.75D-07 3.66D-09 301.5 - Grid integrated density: 32.000033032748 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2709006107 -3.87D-10 1.02D-06 4.96D-10 301.8 + d= 0,ls=0.0,diis 5 -156.2708974329 -8.03D-08 3.81D-06 2.22D-08 52.7 - Total DFT energy = -156.270900610654 - One electron energy = -447.567602063912 - Coulomb energy = 195.010060209053 - Exchange-Corr. energy = -24.557238147414 - Nuclear repulsion energy = 120.843879391620 + Total DFT energy = -156.270897432940 + One electron energy = -447.567657303940 + Coulomb energy = 195.009944586176 + Exchange-Corr. energy = -24.557221902998 + Nuclear repulsion energy = 120.844037187823 - Numeric. integr. density = 32.000033032748 + Numeric. integr. density = 32.000033035160 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008460D+01 + Vector 1 Occ=2.000000D+00 E=-1.013714D+01 + MO Center= 3.3D-02, 7.3D-02, 8.3D-02, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985270 2 C s 11 0.112615 2 C s + 15 -0.102016 2 C s 25 -0.040163 6 C s + 45 0.032435 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.013215D+01 + MO Center= 1.3D+00, -7.3D-01, 6.5D-02, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985131 6 C s 26 0.110218 6 C s + 30 -0.083359 6 C s 10 0.040189 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011813D+01 + MO Center= -1.3D+00, -7.1D-01, 1.6D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985949 1 C s 2 0.112552 1 C s + 6 -0.094836 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008459D+01 MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985484 10 C s + 40 0.985484 10 C s 41 0.107201 10 C s + 45 -0.082733 10 C s - Vector 5 Occ=2.000000D+00 E=-8.285706D-01 + Vector 5 Occ=2.000000D+00 E=-8.285775D-01 MO Center= 1.5D-01, -4.2D-02, -2.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.391938 2 C s 30 0.230954 6 C s - 6 0.189539 1 C s 10 -0.168973 2 C s - 11 0.165913 2 C s 45 0.152791 10 C s + 15 0.391939 2 C s 30 0.230959 6 C s + 6 0.189547 1 C s 10 -0.168973 2 C s + 11 0.165912 2 C s 45 0.152776 10 C s + 25 -0.106856 6 C s 26 0.106073 6 C s + 41 0.101220 10 C s 40 -0.091966 10 C s - Vector 6 Occ=2.000000D+00 E=-6.986066D-01 + Vector 6 Occ=2.000000D+00 E=-6.986141D-01 MO Center= -6.6D-01, -5.3D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562077 1 C s 30 -0.275539 6 C s - 1 -0.184213 1 C s 2 0.174391 1 C s - 12 -0.152006 2 C px + 6 0.562076 1 C s 30 -0.275565 6 C s + 1 -0.184211 1 C s 2 0.174391 1 C s + 12 -0.152012 2 C px 45 -0.111152 10 C s + 21 0.110378 4 H s 19 0.105695 3 H s + 23 0.105653 5 H s 25 0.093679 6 C s - Vector 7 Occ=2.000000D+00 E=-6.702611D-01 + Vector 7 Occ=2.000000D+00 E=-6.702629D-01 MO Center= 4.1D-01, 4.1D-01, -1.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.414768 10 C s 30 0.396463 6 C s - 13 -0.203923 2 C py 41 -0.169782 10 C s - 40 0.164177 10 C s + 45 -0.414764 10 C s 30 0.396444 6 C s + 13 -0.203931 2 C py 41 -0.169786 10 C s + 40 0.164181 10 C s 25 -0.132513 6 C s + 26 0.129609 6 C s 49 -0.106037 11 H s + 34 0.088162 7 H s 51 -0.087344 12 H s - Vector 8 Occ=2.000000D+00 E=-5.238201D-01 + Vector 8 Occ=2.000000D+00 E=-5.238235D-01 MO Center= 4.1D-01, 3.5D-02, 7.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.467179 2 C s 30 -0.285883 6 C s - 45 -0.266513 10 C s 6 -0.178484 1 C s - 27 -0.178698 6 C px 43 -0.158166 10 C py + 15 0.467169 2 C s 30 -0.285890 6 C s + 45 -0.266507 10 C s 6 -0.178485 1 C s + 27 -0.178707 6 C px 43 -0.158142 10 C py + 3 0.138020 1 C px 36 -0.126650 8 H s + 10 -0.114326 2 C s 34 -0.110702 7 H s - Vector 9 Occ=2.000000D+00 E=-4.703378D-01 + Vector 9 Occ=2.000000D+00 E=-4.703435D-01 MO Center= 1.2D-01, -2.4D-01, -5.2D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.173247 6 C pz 42 0.172063 10 C px - 12 0.165905 2 C px + 29 -0.173260 6 C pz 42 0.172040 10 C px + 12 0.165903 2 C px 4 -0.145558 1 C py + 34 -0.144930 7 H s 16 0.135711 2 C px + 28 0.136127 6 C py 33 -0.134951 6 C pz + 19 0.123851 3 H s 3 -0.118831 1 C px - Vector 10 Occ=2.000000D+00 E=-4.477666D-01 + Vector 10 Occ=2.000000D+00 E=-4.477695D-01 MO Center= 2.9D-02, 1.8D-01, 6.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222529 10 C py 13 0.215618 2 C py - 27 0.193954 6 C px 45 -0.193082 10 C s - 17 0.171424 2 C py 3 -0.159528 1 C px - 4 0.153086 1 C py + 43 -0.222523 10 C py 13 0.215602 2 C py + 27 0.193943 6 C px 45 -0.193110 10 C s + 17 0.171420 2 C py 3 -0.159522 1 C px + 4 0.153105 1 C py 36 0.140397 8 H s + 21 0.138691 4 H s 31 0.124061 6 C px - Vector 11 Occ=2.000000D+00 E=-4.286805D-01 + Vector 11 Occ=2.000000D+00 E=-4.286853D-01 MO Center= -4.6D-01, -1.3D-01, 1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.255840 1 C pz 9 0.196586 1 C pz - 42 0.176585 10 C px 23 0.158903 5 H s + 5 0.255844 1 C pz 9 0.196590 1 C pz + 42 0.176578 10 C px 23 0.158908 5 H s + 24 0.135321 5 H s 49 -0.133794 11 H s + 14 0.122190 2 C pz 19 -0.122432 3 H s + 12 0.119586 2 C px 39 -0.119754 9 H s - Vector 12 Occ=2.000000D+00 E=-3.889577D-01 + Vector 12 Occ=2.000000D+00 E=-3.889639D-01 MO Center= -4.3D-01, -3.2D-01, -8.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.219173 1 C pz 19 -0.180652 3 H s - 9 0.178185 1 C pz 29 -0.178256 6 C pz - 43 0.178631 10 C py 20 -0.168603 3 H s - 4 0.160460 1 C py 33 -0.159557 6 C pz - 13 -0.152821 2 C py + 5 0.219176 1 C pz 19 -0.180654 3 H s + 9 0.178187 1 C pz 29 -0.178254 6 C pz + 43 0.178639 10 C py 20 -0.168601 3 H s + 4 0.160468 1 C py 33 -0.159555 6 C pz + 13 -0.152822 2 C py 21 0.140116 4 H s - Vector 13 Occ=2.000000D+00 E=-3.728347D-01 + Vector 13 Occ=2.000000D+00 E=-3.728377D-01 MO Center= -3.0D-01, -2.2D-02, 1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.241821 1 C py 42 0.216269 10 C px - 8 0.193634 1 C py 23 -0.170808 5 H s - 24 -0.164629 5 H s 21 0.162392 4 H s - 51 0.154491 12 H s 46 0.150271 10 C px + 4 0.241801 1 C py 42 0.216270 10 C px + 8 0.193619 1 C py 23 -0.170797 5 H s + 24 -0.164617 5 H s 21 0.162394 4 H s + 51 0.154487 12 H s 46 0.150270 10 C px + 52 0.149156 12 H s 22 0.147361 4 H s - Vector 14 Occ=2.000000D+00 E=-3.521608D-01 + Vector 14 Occ=2.000000D+00 E=-3.521662D-01 MO Center= 2.6D-01, -1.4D-01, 7.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.253930 1 C px 12 -0.204873 2 C px - 7 0.197665 1 C px 37 0.195625 8 H s - 27 0.191851 6 C px 36 0.170603 8 H s + 3 0.253919 1 C px 12 -0.204859 2 C px + 7 0.197652 1 C px 37 0.195616 8 H s + 27 0.191836 6 C px 36 0.170596 8 H s + 31 0.148252 6 C px 13 -0.147134 2 C py + 52 0.147798 12 H s 6 0.131342 1 C s - Vector 15 Occ=2.000000D+00 E=-3.270838D-01 + Vector 15 Occ=2.000000D+00 E=-3.270849D-01 MO Center= 3.4D-01, -1.5D-01, -4.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.252302 6 C py 12 0.198508 2 C px - 32 0.197316 6 C py 39 -0.188069 9 H s - 14 0.168064 2 C pz 16 0.152396 2 C px + 28 0.252306 6 C py 12 0.198508 2 C px + 32 0.197323 6 C py 39 -0.188068 9 H s + 14 0.168066 2 C pz 16 0.152393 2 C px + 18 0.144463 2 C pz 35 -0.145035 7 H s + 50 0.128819 11 H s 27 -0.126243 6 C px - Vector 16 Occ=2.000000D+00 E=-2.037323D-01 + Vector 16 Occ=2.000000D+00 E=-2.037317D-01 MO Center= 3.4D-01, 4.6D-01, -2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.389673 10 C pz 44 0.339382 10 C pz - 18 0.275653 2 C pz 33 -0.234796 6 C pz - 14 0.224645 2 C pz 39 0.215946 9 H s - 29 -0.190118 6 C pz + 48 0.389667 10 C pz 44 0.339379 10 C pz + 18 0.275665 2 C pz 33 -0.234802 6 C pz + 14 0.224652 2 C pz 39 0.215937 9 H s + 29 -0.190122 6 C pz 32 -0.138044 6 C py + 28 -0.133688 6 C py 30 0.116916 6 C s - Vector 17 Occ=0.000000D+00 E= 3.406509D-02 + Vector 17 Occ=0.000000D+00 E= 3.407125D-02 MO Center= 6.0D-02, 1.9D-01, -3.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.723587 9 H s 18 0.663986 2 C pz - 48 -0.509610 10 C pz 20 0.485349 3 H s - 14 0.360972 2 C pz 44 -0.247362 10 C pz - 6 -0.242331 1 C s 9 0.160645 1 C pz - 30 -0.160412 6 C s + 39 0.723468 9 H s 18 0.664034 2 C pz + 48 -0.509673 10 C pz 20 0.485367 3 H s + 14 0.360992 2 C pz 44 -0.247392 10 C pz + 6 -0.242301 1 C s 9 0.160662 1 C pz + 30 -0.160270 6 C s 33 0.142632 6 C pz - Vector 18 Occ=0.000000D+00 E= 4.054964D-02 + Vector 18 Occ=0.000000D+00 E= 4.054087D-02 MO Center= 8.0D-01, -5.0D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.874543 6 C s 39 -0.868605 9 H s - 33 -0.462160 6 C pz 35 -0.458855 7 H s - 32 -0.303760 6 C py 48 -0.294164 10 C pz - 45 0.267400 10 C s 24 -0.233418 5 H s - 29 -0.228642 6 C pz 18 0.212450 2 C pz + 30 0.874575 6 C s 39 -0.868726 9 H s + 33 -0.462156 6 C pz 35 -0.458869 7 H s + 32 -0.303774 6 C py 48 -0.294093 10 C pz + 45 0.267352 10 C s 24 -0.233401 5 H s + 29 -0.228639 6 C pz 18 0.212327 2 C pz - Vector 19 Occ=0.000000D+00 E= 1.334273D-01 + Vector 19 Occ=0.000000D+00 E= 1.334255D-01 MO Center= -1.0D-01, 3.9D-02, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.395918 1 C s 22 -0.913182 4 H s - 37 -0.863753 8 H s 52 -0.703886 12 H s - 24 -0.657961 5 H s 45 0.615688 10 C s - 30 0.545760 6 C s 31 0.518005 6 C px - 47 0.497452 10 C py 20 -0.468596 3 H s + 6 1.395957 1 C s 22 -0.913200 4 H s + 37 -0.863791 8 H s 52 -0.703823 12 H s + 24 -0.658012 5 H s 45 0.615604 10 C s + 30 0.545783 6 C s 31 0.518020 6 C px + 47 0.497419 10 C py 20 -0.468585 3 H s - Vector 20 Occ=0.000000D+00 E= 1.616485D-01 + Vector 20 Occ=0.000000D+00 E= 1.616434D-01 MO Center= 5.2D-01, -8.8D-01, 4.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.171452 7 H s 24 0.915889 5 H s - 37 -0.783607 8 H s 33 -0.724368 6 C pz - 32 0.704738 6 C py 8 0.668935 1 C py - 39 -0.476358 9 H s 22 -0.335604 4 H s - 9 -0.311812 1 C pz 52 -0.309241 12 H s + 35 1.171405 7 H s 24 0.916090 5 H s + 37 -0.783540 8 H s 33 -0.724378 6 C pz + 32 0.704728 6 C py 8 0.669022 1 C py + 39 -0.476394 9 H s 22 -0.335801 4 H s + 9 -0.311897 1 C pz 52 -0.309050 12 H s - Vector 21 Occ=0.000000D+00 E= 1.695616D-01 + Vector 21 Occ=0.000000D+00 E= 1.695602D-01 MO Center= -6.8D-01, 3.5D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.020645 4 H s 50 0.900866 11 H s - 52 -0.814061 12 H s 7 0.805692 1 C px - 24 -0.794826 5 H s 46 0.741662 10 C px - 8 -0.463577 1 C py 31 0.344104 6 C px - 16 0.289483 2 C px 37 -0.264283 8 H s + 22 1.020598 4 H s 50 0.900898 11 H s + 52 -0.814042 12 H s 7 0.805745 1 C px + 24 -0.794651 5 H s 46 0.741653 10 C px + 8 -0.463443 1 C py 31 0.344169 6 C px + 16 0.289548 2 C px 37 -0.264486 8 H s - Vector 22 Occ=0.000000D+00 E= 1.801772D-01 + Vector 22 Occ=0.000000D+00 E= 1.801730D-01 MO Center= -1.8D-01, -7.6D-01, 3.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.700390 1 C s 20 -1.114785 3 H s - 30 -1.012831 6 C s 35 0.898505 7 H s - 24 -0.726888 5 H s 37 0.647116 8 H s - 33 -0.481520 6 C pz 45 -0.463255 10 C s - 22 -0.458564 4 H s 52 0.451223 12 H s + 6 1.700320 1 C s 20 -1.114716 3 H s + 30 -1.012969 6 C s 35 0.898592 7 H s + 24 -0.726853 5 H s 37 0.647241 8 H s + 33 -0.481577 6 C pz 45 -0.463095 10 C s + 22 -0.458584 4 H s 52 0.451181 12 H s - Vector 23 Occ=0.000000D+00 E= 2.015039D-01 + Vector 23 Occ=0.000000D+00 E= 2.015044D-01 MO Center= 6.4D-01, 4.4D-01, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.486903 6 C s 45 -1.414307 10 C s - 37 -0.960649 8 H s 50 0.926756 11 H s - 52 0.912492 12 H s 35 -0.715609 7 H s - 20 -0.608932 3 H s 15 -0.579832 2 C s - 17 0.472742 2 C py 47 -0.448793 10 C py + 30 1.486814 6 C s 45 -1.413996 10 C s + 37 -0.960510 8 H s 50 0.926566 11 H s + 52 0.912377 12 H s 35 -0.715558 7 H s + 20 -0.609469 3 H s 15 -0.580122 2 C s + 17 0.472764 2 C py 47 -0.448802 10 C py - Vector 24 Occ=0.000000D+00 E= 2.090603D-01 + Vector 24 Occ=0.000000D+00 E= 2.090599D-01 MO Center= -1.0D+00, -3.1D-01, -1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.277628 3 H s 9 1.161886 1 C pz - 45 -1.138384 10 C s 24 -0.825511 5 H s - 22 -0.818238 4 H s 50 0.621283 11 H s - 52 0.586178 12 H s 15 0.435331 2 C s - 18 -0.412765 2 C pz 39 -0.323104 9 H s + 20 1.277427 3 H s 9 1.161721 1 C pz + 45 -1.138912 10 C s 24 -0.825423 5 H s + 22 -0.818153 4 H s 50 0.621586 11 H s + 52 0.586554 12 H s 15 0.435107 2 C s + 18 -0.412740 2 C pz 39 -0.323102 9 H s - Vector 25 Occ=0.000000D+00 E= 2.416002D-01 + Vector 25 Occ=0.000000D+00 E= 2.415988D-01 MO Center= -9.1D-02, 3.1D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.050385 11 H s 22 -0.947086 4 H s - 37 0.847593 8 H s 8 0.828817 1 C py - 32 -0.807516 6 C py 24 0.757853 5 H s - 35 -0.744813 7 H s 46 0.737642 10 C px - 52 -0.731083 12 H s 30 -0.537083 6 C s + 50 1.050399 11 H s 22 -0.947100 4 H s + 37 0.847582 8 H s 8 0.828875 1 C py + 32 -0.807487 6 C py 24 0.757764 5 H s + 35 -0.744785 7 H s 46 0.737630 10 C px + 52 -0.731091 12 H s 30 -0.537056 6 C s - Vector 26 Occ=0.000000D+00 E= 2.571441D-01 + Vector 26 Occ=0.000000D+00 E= 2.571390D-01 MO Center= -3.1D-01, -3.4D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.887599 2 C s 6 -1.225400 1 C s - 7 -1.064486 1 C px 31 1.004164 6 C px - 30 -0.861335 6 C s 45 -0.753027 10 C s - 17 -0.685146 2 C py 8 -0.626875 1 C py - 50 0.485903 11 H s 16 -0.331951 2 C px + 15 2.887555 2 C s 6 -1.225304 1 C s + 7 -1.064487 1 C px 31 1.004175 6 C px + 30 -0.861398 6 C s 45 -0.753095 10 C s + 17 -0.685164 2 C py 8 -0.626775 1 C py + 50 0.486050 11 H s 16 -0.331848 2 C px - Vector 27 Occ=0.000000D+00 E= 3.489461D-01 + Vector 27 Occ=0.000000D+00 E= 3.489453D-01 MO Center= 3.7D-01, 1.3D-01, -1.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.416982 2 C px 30 -1.532511 6 C s - 46 -1.417546 10 C px 31 1.151336 6 C px - 52 1.126550 12 H s 32 -1.062779 6 C py - 6 1.050177 1 C s 50 -1.009774 11 H s - 15 0.951430 2 C s 7 0.866167 1 C px + 16 2.416967 2 C px 30 -1.532459 6 C s + 46 -1.417623 10 C px 31 1.151304 6 C px + 52 1.126622 12 H s 32 -1.062741 6 C py + 6 1.050193 1 C s 50 -1.009859 11 H s + 15 0.951265 2 C s 7 0.866175 1 C px - Vector 28 Occ=0.000000D+00 E= 4.185901D-01 + Vector 28 Occ=0.000000D+00 E= 4.185958D-01 MO Center= 1.4D-01, 1.0D+00, -1.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.997674 2 C py 45 -2.843522 10 C s - 47 2.630808 10 C py 15 2.106853 2 C s - 31 -1.010754 6 C px 7 0.770075 1 C px - 37 0.690397 8 H s 18 -0.617260 2 C pz - 48 -0.601123 10 C pz 30 0.517360 6 C s + 17 2.997698 2 C py 45 -2.843568 10 C s + 47 2.630874 10 C py 15 2.106961 2 C s + 31 -1.010703 6 C px 7 0.770096 1 C px + 37 0.690388 8 H s 18 -0.617207 2 C pz + 48 -0.601053 10 C pz 30 0.517300 6 C s - Vector 29 Occ=0.000000D+00 E= 6.479512D-01 + Vector 29 Occ=0.000000D+00 E= 6.479468D-01 MO Center= -1.1D-01, -5.9D-01, 8.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.624390 6 C px 8 0.587061 1 C py - 27 -0.487409 6 C px 7 -0.407183 1 C px - 3 0.398121 1 C px 21 -0.370424 4 H s - 4 -0.341294 1 C py 43 0.336937 10 C py - 23 0.307201 5 H s 36 -0.302819 8 H s + 31 0.624409 6 C px 8 0.587052 1 C py + 27 -0.487421 6 C px 7 -0.407234 1 C px + 3 0.398160 1 C px 21 -0.370419 4 H s + 4 -0.341276 1 C py 43 0.336905 10 C py + 23 0.307182 5 H s 36 -0.302821 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.755414D-01 + MO Center= -6.4D-01, -2.6D-01, -4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.771438 1 C px 46 -0.590643 10 C px + 8 0.551957 1 C py 17 0.546055 2 C py + 32 -0.540902 6 C py 3 -0.529714 1 C px + 9 -0.485128 1 C pz 15 -0.414412 2 C s + 4 -0.406775 1 C py 6 0.400087 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.206355D-01 + MO Center= -4.6D-02, -1.6D-01, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.734391 1 C px 17 0.701985 2 C py + 15 -0.561686 2 C s 31 -0.539706 6 C px + 9 0.492655 1 C pz 28 -0.430360 6 C py + 3 -0.405516 1 C px 44 -0.398892 10 C pz + 32 0.382901 6 C py 14 -0.370411 2 C pz + + Vector 32 Occ=0.000000D+00 E= 7.377271D-01 + MO Center= 2.8D-01, -3.5D-01, 5.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.726838 6 C px 9 0.655521 1 C pz + 32 -0.482308 6 C py 17 -0.450183 2 C py + 28 0.432729 6 C py 14 -0.426906 2 C pz + 27 -0.412661 6 C px 5 -0.395942 1 C pz + 39 0.353246 9 H s 18 0.326997 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.873263D-01 + MO Center= 4.8D-01, 4.9D-01, -5.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.875565 10 C pz 18 0.843520 2 C pz + 17 0.739964 2 C py 39 0.645455 9 H s + 44 0.624538 10 C pz 38 -0.591517 9 H s + 14 -0.489611 2 C pz 46 0.477131 10 C px + 8 -0.410488 1 C py 30 0.324602 6 C s + + Vector 34 Occ=0.000000D+00 E= 7.932049D-01 + MO Center= -1.8D-02, 2.2D-01, 2.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.983182 2 C py 8 -0.692590 1 C py + 9 -0.681520 1 C pz 44 -0.680570 10 C pz + 45 -0.588057 10 C s 48 0.499418 10 C pz + 46 0.379795 10 C px 19 -0.350387 3 H s + 4 0.327735 1 C py 30 0.324109 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.045325D-01 + MO Center= 9.1D-01, -2.8D-01, 2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.253932 6 C pz 29 -0.821609 6 C pz + 39 0.731612 9 H s 17 -0.711830 2 C py + 45 0.619503 10 C s 31 0.601869 6 C px + 43 -0.371556 10 C py 9 -0.357980 1 C pz + 7 -0.325858 1 C px 34 -0.326078 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.524021D-01 + MO Center= -1.1D-01, 3.0D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.262377 2 C px 31 0.778511 6 C px + 12 -0.647159 2 C px 7 0.618684 1 C px + 49 0.522544 11 H s 17 -0.463848 2 C py + 30 -0.453057 6 C s 8 0.375645 1 C py + 47 -0.359557 10 C py 32 -0.354189 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.662954D-01 + MO Center= 3.4D-02, 6.0D-01, -6.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.809378 2 C px 47 0.642154 10 C py + 7 0.575904 1 C px 51 -0.574417 12 H s + 13 -0.494658 2 C py 8 0.488328 1 C py + 43 -0.448178 10 C py 12 -0.412773 2 C px + 33 -0.380556 6 C pz 39 -0.372699 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.110490D-01 + MO Center= -1.5D-01, -4.8D-01, -3.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.197212 2 C py 9 1.123764 1 C pz + 18 -0.990347 2 C pz 33 0.910972 6 C pz + 45 -0.902827 10 C s 8 -0.888133 1 C py + 16 -0.801172 2 C px 24 -0.735255 5 H s + 30 0.678537 6 C s 35 -0.681338 7 H s + + Vector 39 Occ=0.000000D+00 E= 9.724347D-01 + MO Center= 7.7D-01, -1.4D-01, -1.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.157634 6 C py 16 1.084408 2 C px + 37 0.993695 8 H s 17 0.978908 2 C py + 6 0.870469 1 C s 45 -0.839224 10 C s + 46 -0.815850 10 C px 52 0.662516 12 H s + 35 -0.613115 7 H s 39 -0.600619 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.906858D-01 + MO Center= -5.5D-01, -5.0D-01, -1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.381231 1 C py 22 -0.893542 4 H s + 20 0.859769 3 H s 16 0.785888 2 C px + 30 -0.718530 6 C s 17 -0.665398 2 C py + 4 -0.651052 1 C py 7 -0.579084 1 C px + 32 -0.576960 6 C py 9 0.514702 1 C pz + + Vector 41 Occ=0.000000D+00 E= 1.018409D+00 + MO Center= 3.2D-01, -5.1D-01, 3.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.016314 7 H s 32 0.771733 6 C py + 18 -0.719714 2 C pz 34 -0.703492 7 H s + 16 -0.628912 2 C px 46 0.513012 10 C px + 9 0.505405 1 C pz 6 -0.490612 1 C s + 20 0.485605 3 H s 37 -0.479009 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.059378D+00 + MO Center= -5.9D-01, -2.9D-01, 1.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.268092 10 C px 24 1.125857 5 H s + 50 0.920175 11 H s 52 -0.810623 12 H s + 20 -0.758664 3 H s 23 -0.627329 5 H s + 35 -0.608368 7 H s 42 -0.604325 10 C px + 9 -0.548224 1 C pz 19 0.544878 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.075019D+00 + MO Center= -1.8D-01, 4.5D-01, -3.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.127623 10 C px 52 -1.112045 12 H s + 50 0.912625 11 H s 20 0.876996 3 H s + 42 -0.634923 10 C px 19 -0.603271 3 H s + 39 -0.524360 9 H s 51 0.502615 12 H s + 37 0.486394 8 H s 49 -0.406109 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.091436D+00 + MO Center= -9.9D-01, -3.4D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.913522 4 H s 46 -0.906778 10 C px + 22 -0.737238 4 H s 23 -0.592876 5 H s + 32 0.552776 6 C py 16 -0.449789 2 C px + 8 -0.446451 1 C py 24 0.447455 5 H s + 42 0.434350 10 C px 52 0.429961 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.128221D+00 + MO Center= -2.1D-01, -8.4D-01, 3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.278526 6 C px 17 -1.113851 2 C py + 22 0.932288 4 H s 7 0.760975 1 C px + 37 -0.743789 8 H s 35 -0.698007 7 H s + 16 0.689304 2 C px 34 0.690894 7 H s + 45 0.676521 10 C s 6 -0.613896 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.138682D+00 + MO Center= 5.7D-01, 5.4D-01, -1.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.324273 10 C py 50 -0.951753 11 H s + 17 0.897234 2 C py 37 0.823048 8 H s + 52 -0.781864 12 H s 36 -0.729435 8 H s + 32 0.715578 6 C py 43 -0.623348 10 C py + 22 0.587870 4 H s 16 -0.577180 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.179023D+00 + MO Center= 4.5D-01, -1.2D-01, 7.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.041851 2 C py 45 -1.811448 10 C s + 47 1.132312 10 C py 15 0.904432 2 C s + 6 0.873699 1 C s 16 0.848419 2 C px + 13 -0.714587 2 C py 32 -0.694146 6 C py + 7 0.688813 1 C px 30 0.681993 6 C s + + Vector 48 Occ=0.000000D+00 E= 1.468986D+00 + MO Center= -1.3D-01, 4.3D-01, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.611854 2 C px 46 -1.753904 10 C px + 45 -1.731618 10 C s 30 -1.663552 6 C s + 41 0.842269 10 C s 52 0.822497 12 H s + 11 0.737660 2 C s 17 0.740525 2 C py + 2 0.631418 1 C s 15 -0.618400 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.504820D+00 + MO Center= 5.1D-03, 8.9D-01, -1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.724310 2 C px 45 2.393616 10 C s + 46 -1.961262 10 C px 6 1.552729 1 C s + 30 -1.438355 6 C s 41 -1.178494 10 C s + 17 -1.080608 2 C py 50 -1.036236 11 H s + 51 0.535280 12 H s 12 -0.521019 2 C px + + Vector 50 Occ=0.000000D+00 E= 1.727147D+00 + MO Center= 7.5D-01, -3.2D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.579939 6 C s 15 -1.951940 2 C s + 6 1.906052 1 C s 26 -1.689036 6 C s + 17 1.006998 2 C py 45 -0.994476 10 C s + 2 -0.745455 1 C s 32 0.743025 6 C py + 37 -0.676317 8 H s 41 0.557074 10 C s + + Vector 51 Occ=0.000000D+00 E= 1.840608D+00 + MO Center= -8.2D-02, 1.3D-01, 1.5D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.439946 2 C s 45 -3.401836 10 C s + 6 2.672090 1 C s 30 -2.266350 6 C s + 16 1.995230 2 C px 17 1.260741 2 C py + 11 -1.225828 2 C s 47 1.146061 10 C py + 2 -1.135718 1 C s 41 1.013110 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.076351D+00 + MO Center= -3.8D-01, -3.8D-01, -5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.040983 1 C s 15 -3.712939 2 C s + 45 1.647500 10 C s 2 -1.456648 1 C s + 11 1.360240 2 C s 16 1.281488 2 C px + 30 -1.085618 6 C s 7 0.785755 1 C px + 26 0.788705 6 C s 47 -0.700268 10 C py center of mass -------------- - x = 0.04983990 y = -0.03657841 z = 0.03010897 + x = 0.04984197 y = -0.03658186 z = 0.03009867 moments of inertia (a.u.) ------------------ - 192.148095486343 -11.205300687572 8.148623985104 - -11.205300687572 214.262813899174 26.137926491198 - 8.148623985104 26.137926491198 371.162721432622 + 192.148132376360 -11.205269785215 8.148193293461 + -11.205269785215 214.261647492297 26.136867082773 + 8.148193293461 26.136867082773 371.162680092326 Multipole analysis of the density --------------------------------- @@ -44257,19 +71616,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.097176 -0.661113 -0.661113 1.225050 - 1 0 1 0 -0.235412 0.922752 0.922752 -2.080916 - 1 0 0 1 0.056884 -0.347048 -0.347048 0.750980 + 1 1 0 0 -0.097226 -0.661164 -0.661164 1.225103 + 1 0 1 0 -0.235244 0.922880 0.922880 -2.081004 + 1 0 0 1 0.056821 -0.346949 -0.346949 0.750718 - 2 2 0 0 -19.158124 -73.607101 -73.607101 128.056078 - 2 1 1 0 0.575647 -3.810975 -3.810975 8.197596 - 2 1 0 1 0.306398 2.697419 2.697419 -5.088440 - 2 0 2 0 -20.460122 -66.002636 -66.002636 111.545150 - 2 0 1 1 -0.607698 7.866320 7.866320 -16.340338 - 2 0 0 2 -20.610535 -18.175961 -18.175961 15.741388 + 2 2 0 0 -19.158081 -73.606856 -73.606856 128.055630 + 2 1 1 0 0.575797 -3.810926 -3.810926 8.197650 + 2 1 0 1 0.306440 2.697273 2.697273 -5.088106 + 2 0 2 0 -20.459829 -66.002551 -66.002551 111.545273 + 2 0 1 1 -0.607819 7.866006 7.866006 -16.339831 + 2 0 0 2 -20.610318 -18.175714 -18.175714 15.741111 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -44290,28 +71710,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.381013 -1.348943 0.297168 0.002286 -0.004640 -0.004813 - 2 C 0.059680 0.140292 0.156937 0.018922 -0.028453 -0.024593 - 3 H -2.825809 -2.260029 -1.511571 -0.002366 -0.000425 0.001103 - 4 H -3.914440 -0.069598 0.758344 0.007115 -0.001872 -0.001319 - 5 H -2.291599 -2.841871 1.719496 -0.000854 0.000412 -0.002941 - 6 C 2.379343 -1.374948 0.122130 0.005179 -0.003574 0.046926 - 7 H 2.439758 -2.868775 1.622775 0.004789 0.005403 0.033550 - 8 H 4.124660 -0.272429 0.219102 0.004297 -0.001676 0.002289 - 9 H 1.456332 -1.055269 -2.238949 -0.056704 0.060284 -0.039575 - 10 C 0.203959 2.591414 -0.419823 0.004087 -0.010848 -0.022367 - 11 H -1.390603 3.789219 -0.133834 0.011715 -0.010063 0.011735 - 12 H 2.054933 3.450951 -0.622857 0.001534 -0.004548 0.000006 + 1 C -2.381009 -1.348943 0.297150 0.002285 -0.004638 -0.004810 + 2 C 0.059678 0.140287 0.156889 0.018919 -0.028455 -0.024599 + 3 H -2.825813 -2.260046 -1.511577 -0.002365 -0.000424 0.001102 + 4 H -3.914429 -0.069597 0.758334 0.007115 -0.001873 -0.001319 + 5 H -2.291583 -2.841858 1.719500 -0.000854 0.000412 -0.002941 + 6 C 2.379341 -1.374967 0.122118 0.005180 -0.003577 0.046922 + 7 H 2.439751 -2.868745 1.622823 0.004789 0.005404 0.033548 + 8 H 4.124651 -0.272427 0.219086 0.004297 -0.001674 0.002289 + 9 H 1.456307 -1.055259 -2.238921 -0.056702 0.060283 -0.039569 + 10 C 0.203971 2.591420 -0.419797 0.004087 -0.010848 -0.022364 + 11 H -1.390602 3.789204 -0.133845 0.011715 -0.010063 0.011735 + 12 H 2.054939 3.450944 -0.622840 0.001534 -0.004548 0.000005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.27090061065360 + neb: final energy -156.27089743293965 neb: running bead 5 NWChem DFT Module @@ -44321,6 +71741,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -44337,9 +71767,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -44368,7 +71798,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -44380,316 +71810,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 302.4 - Time prior to 1st pass: 302.4 + Time after variat. SCF: 53.0 + Time prior to 1st pass: 53.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.955D+05 #integrals = 8.858D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2035783151 -2.77D+02 4.50D-04 3.36D-04 303.0 - d= 0,ls=0.0,diis 2 -156.2036413399 -6.30D-05 1.76D-04 9.76D-06 303.3 - d= 0,ls=0.0,diis 3 -156.2036394470 1.89D-06 1.29D-04 2.63D-05 303.6 - d= 0,ls=0.0,diis 4 -156.2036429056 -3.46D-06 3.91D-05 5.50D-06 303.9 - d= 0,ls=0.0,diis 5 -156.2036437220 -8.16D-07 1.05D-05 6.04D-08 304.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2036437323 -1.03D-08 3.68D-06 2.98D-08 304.5 - d= 0,ls=0.0,diis 7 -156.2036437371 -4.82D-09 3.37D-06 2.45D-09 304.8 + d= 0,ls=0.0,diis 1 -156.2035790166 -2.77D+02 4.45D-04 3.37D-04 53.0 + d= 0,ls=0.0,diis 2 -156.2036422691 -6.33D-05 1.52D-04 8.27D-06 53.1 + d= 0,ls=0.0,diis 3 -156.2036423275 -5.84D-08 9.88D-05 1.30D-05 53.1 + d= 0,ls=0.0,diis 4 -156.2036436891 -1.36D-06 3.96D-05 4.99D-06 53.1 + d= 0,ls=0.0,diis 5 -156.2036444247 -7.36D-07 1.20D-05 7.75D-08 53.2 + d= 0,ls=0.0,diis 6 -156.2036444392 -1.45D-08 3.68D-06 3.16D-08 53.2 - Total DFT energy = -156.203643737086 - One electron energy = -446.586412766795 - Coulomb energy = 194.487728372409 - Exchange-Corr. energy = -24.529025481181 - Nuclear repulsion energy = 120.424066138481 + Total DFT energy = -156.203644439188 + One electron energy = -446.586866990988 + Coulomb energy = 194.488020506414 + Exchange-Corr. energy = -24.529049800416 + Nuclear repulsion energy = 120.424251845802 - Numeric. integr. density = 31.999985431169 + Numeric. integr. density = 31.999985430226 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008487D+01 + Vector 1 Occ=2.000000D+00 E=-1.016263D+01 + MO Center= 7.2D-02, 1.3D-02, 2.8D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986647 2 C s 11 0.115087 2 C s + 15 -0.108902 2 C s 45 0.031096 10 C s + 30 0.025028 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012457D+01 + MO Center= -1.2D+00, -7.4D-01, 1.6D-01, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985883 1 C s 2 0.112597 1 C s + 6 -0.094879 1 C s 25 -0.028667 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011720D+01 + MO Center= 1.3D+00, -7.4D-01, 2.0D-01, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985341 6 C s 26 0.107943 6 C s + 30 -0.077786 6 C s 1 0.028179 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008485D+01 MO Center= 1.2D-01, 1.3D+00, -3.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985575 10 C s + 40 0.985575 10 C s 41 0.107349 10 C s + 45 -0.081001 10 C s - Vector 5 Occ=2.000000D+00 E=-8.370353D-01 + Vector 5 Occ=2.000000D+00 E=-8.370425D-01 MO Center= 1.3D-01, -5.6D-02, -6.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.454805 2 C s 6 0.193174 1 C s - 10 -0.175804 2 C s 11 0.166881 2 C s - 30 0.166492 6 C s + 15 0.454816 2 C s 6 0.193169 1 C s + 10 -0.175806 2 C s 11 0.166882 2 C s + 30 0.166493 6 C s 45 0.136814 10 C s + 26 0.099606 6 C s 25 -0.096142 6 C s + 41 0.096570 10 C s 2 0.090228 1 C s - Vector 6 Occ=2.000000D+00 E=-7.026334D-01 + Vector 6 Occ=2.000000D+00 E=-7.026365D-01 MO Center= -7.2D-01, -5.1D-01, 9.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562457 1 C s 30 -0.202639 6 C s - 1 -0.185807 1 C s 2 0.176610 1 C s - 12 -0.152616 2 C px + 6 0.562456 1 C s 30 -0.202654 6 C s + 1 -0.185808 1 C s 2 0.176612 1 C s + 12 -0.152622 2 C px 45 -0.139026 10 C s + 21 0.110152 4 H s 19 0.109575 3 H s + 23 0.108096 5 H s 15 -0.085874 2 C s - Vector 7 Occ=2.000000D+00 E=-6.635914D-01 + Vector 7 Occ=2.000000D+00 E=-6.635942D-01 MO Center= 5.0D-01, 3.0D-01, 3.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.400121 6 C s 45 -0.397707 10 C s - 13 -0.199444 2 C py 41 -0.159096 10 C s - 40 0.155564 10 C s + 30 0.400115 6 C s 45 -0.397700 10 C s + 13 -0.199452 2 C py 41 -0.159099 10 C s + 40 0.155567 10 C s 25 -0.143371 6 C s + 26 0.143708 6 C s 49 -0.103239 11 H s + 34 0.099398 7 H s 12 0.090174 2 C px - Vector 8 Occ=2.000000D+00 E=-5.319331D-01 + Vector 8 Occ=2.000000D+00 E=-5.319395D-01 MO Center= 4.5D-01, 4.0D-02, 6.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.474143 2 C s 30 -0.321258 6 C s - 45 -0.297772 10 C s 6 -0.169037 1 C s + 15 0.474127 2 C s 30 -0.321268 6 C s + 45 -0.297772 10 C s 6 -0.169031 1 C s + 27 -0.149501 6 C px 43 -0.142831 10 C py + 3 0.125405 1 C px 36 -0.119195 8 H s + 34 -0.118205 7 H s 49 -0.107931 11 H s - Vector 9 Occ=2.000000D+00 E=-4.746825D-01 + Vector 9 Occ=2.000000D+00 E=-4.746867D-01 MO Center= -5.6D-02, -2.2D-01, -2.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.177158 2 C px 42 0.164073 10 C px - 16 0.162204 2 C px 3 -0.160144 1 C px + 12 0.177162 2 C px 42 0.164064 10 C px + 16 0.162210 2 C px 3 -0.160157 1 C px + 6 0.143432 1 C s 4 -0.139951 1 C py + 15 -0.137365 2 C s 14 -0.134630 2 C pz + 28 0.132480 6 C py 29 -0.132881 6 C pz - Vector 10 Occ=2.000000D+00 E=-4.482326D-01 + Vector 10 Occ=2.000000D+00 E=-4.482340D-01 MO Center= -2.6D-02, 5.7D-02, 9.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.198911 1 C py 13 0.196608 2 C py - 27 0.195071 6 C px 43 -0.191645 10 C py - 45 -0.190076 10 C s 17 0.164287 2 C py + 4 0.198910 1 C py 13 0.196609 2 C py + 27 0.195067 6 C px 43 -0.191654 10 C py + 45 -0.190098 10 C s 17 0.164294 2 C py + 8 0.144072 1 C py 21 0.138672 4 H s + 36 0.134809 8 H s 3 -0.133864 1 C px - Vector 11 Occ=2.000000D+00 E=-4.324309D-01 + Vector 11 Occ=2.000000D+00 E=-4.324341D-01 MO Center= -6.1D-01, -3.8D-01, 3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.292305 1 C pz 9 0.225910 1 C pz - 19 -0.160871 3 H s + 5 0.292304 1 C pz 9 0.225909 1 C pz + 19 -0.160867 3 H s 20 -0.145738 3 H s + 23 0.136892 5 H s 14 0.130335 2 C pz + 28 0.126953 6 C py 42 0.119351 10 C px + 12 0.114383 2 C px 24 0.110346 5 H s - Vector 12 Occ=2.000000D+00 E=-3.794905D-01 + Vector 12 Occ=2.000000D+00 E=-3.794949D-01 MO Center= -5.1D-01, -6.1D-02, 7.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.239713 2 C py 43 0.239858 10 C py - 4 0.231925 1 C py 8 0.189814 1 C py - 21 0.182462 4 H s 22 0.180157 4 H s - 17 -0.165025 2 C py + 13 -0.239712 2 C py 43 0.239869 10 C py + 4 0.231890 1 C py 8 0.189787 1 C py + 21 0.182443 4 H s 22 0.180140 4 H s + 17 -0.165028 2 C py 47 0.137282 10 C py + 50 0.119401 11 H s 27 -0.118752 6 C px - Vector 13 Occ=2.000000D+00 E=-3.730806D-01 + Vector 13 Occ=2.000000D+00 E=-3.730825D-01 MO Center= 3.3D-01, 6.3D-02, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.234988 10 C px 28 -0.169345 6 C py - 46 0.169169 10 C px 36 -0.154924 8 H s - 49 -0.151765 11 H s + 42 0.234971 10 C px 28 -0.169322 6 C py + 46 0.169151 10 C px 36 -0.154937 8 H s + 49 -0.151734 11 H s 34 0.149160 7 H s + 27 -0.142043 6 C px 37 -0.139038 8 H s + 50 -0.139252 11 H s 35 0.134733 7 H s - Vector 14 Occ=2.000000D+00 E=-3.558601D-01 + Vector 14 Occ=2.000000D+00 E=-3.558648D-01 MO Center= 2.0D-01, -6.2D-02, 3.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.205120 1 C px 42 0.167048 10 C px - 7 0.160693 1 C px 52 0.157522 12 H s - 12 -0.154723 2 C px 28 0.152525 6 C py - 37 0.152082 8 H s + 3 0.205085 1 C px 42 0.167045 10 C px + 7 0.160661 1 C px 52 0.157512 12 H s + 12 -0.154674 2 C px 28 0.152554 6 C py + 37 0.152059 8 H s 39 -0.143704 9 H s + 14 0.138805 2 C pz 51 0.139131 12 H s Vector 15 Occ=2.000000D+00 E=-3.453996D-01 - MO Center= 7.5D-02, -1.3D-01, -1.4D-01, r^2= 2.9D+00 + MO Center= 7.4D-02, -1.3D-01, -1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.217740 2 C px 39 -0.199499 9 H s - 14 0.178182 2 C pz 27 -0.170996 6 C px - 28 0.164509 6 C py 5 -0.163683 1 C pz - 20 0.160947 3 H s 18 0.156834 2 C pz - 16 0.154950 2 C px 19 0.150707 3 H s + 12 0.217763 2 C px 39 -0.199462 9 H s + 14 0.178168 2 C pz 27 -0.171019 6 C px + 28 0.164489 6 C py 5 -0.163665 1 C pz + 20 0.160945 3 H s 18 0.156818 2 C pz + 16 0.154967 2 C px 19 0.150702 3 H s - Vector 16 Occ=2.000000D+00 E=-1.612042D-01 + Vector 16 Occ=2.000000D+00 E=-1.612036D-01 MO Center= 6.3D-01, 3.0D-01, -2.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.448192 10 C pz 33 -0.380810 6 C pz - 44 0.342478 10 C pz 29 -0.258580 6 C pz - 32 -0.206752 6 C py 28 -0.185675 6 C py - 39 0.161464 9 H s + 48 0.448171 10 C pz 33 -0.380833 6 C pz + 44 0.342461 10 C pz 29 -0.258599 6 C pz + 32 -0.206780 6 C py 28 -0.185695 6 C py + 39 0.161428 9 H s 18 0.144513 2 C pz + 30 0.134547 6 C s 15 -0.104829 2 C s - Vector 17 Occ=0.000000D+00 E=-2.996119D-02 + Vector 17 Occ=0.000000D+00 E=-2.996075D-02 MO Center= 7.4D-01, -2.8D-01, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.854987 9 H s 30 -0.471242 6 C s - 33 0.425096 6 C pz 29 0.274167 6 C pz - 48 0.271557 10 C pz 38 0.256596 9 H s - 45 -0.254803 10 C s 32 0.191109 6 C py - 44 0.185902 10 C pz 35 0.184425 7 H s + 39 0.854850 9 H s 30 -0.471309 6 C s + 33 0.425071 6 C pz 29 0.274156 6 C pz + 48 0.271715 10 C pz 38 0.256578 9 H s + 45 -0.254849 10 C s 32 0.191121 6 C py + 44 0.185990 10 C pz 35 0.184480 7 H s - Vector 18 Occ=0.000000D+00 E= 3.148696D-02 + Vector 18 Occ=0.000000D+00 E= 3.149813D-02 MO Center= 6.0D-02, 1.1D-01, -3.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.778745 2 C pz 39 0.660368 9 H s - 20 0.476047 3 H s 48 -0.433210 10 C pz - 14 0.399189 2 C pz 15 -0.366682 2 C s - 44 -0.210577 10 C pz 45 0.206999 10 C s - 30 0.177646 6 C s 17 0.175133 2 C py + 18 0.778785 2 C pz 39 0.660705 9 H s + 20 0.476115 3 H s 48 -0.433161 10 C pz + 14 0.399183 2 C pz 15 -0.366830 2 C s + 44 -0.210533 10 C pz 45 0.206888 10 C s + 30 0.177517 6 C s 17 0.175143 2 C py - Vector 19 Occ=0.000000D+00 E= 1.295029D-01 + Vector 19 Occ=0.000000D+00 E= 1.295017D-01 MO Center= -3.3D-01, -2.5D-01, 2.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.478065 1 C s 24 -0.879268 5 H s - 22 -0.859359 4 H s 37 -0.687799 8 H s - 52 -0.637126 12 H s 30 0.622768 6 C s - 45 0.576085 10 C s 20 -0.511843 3 H s - 35 -0.473420 7 H s 47 0.469796 10 C py + 6 1.478027 1 C s 24 -0.879315 5 H s + 22 -0.859335 4 H s 37 -0.687835 8 H s + 52 -0.637074 12 H s 30 0.622805 6 C s + 45 0.576019 10 C s 20 -0.511777 3 H s + 35 -0.473464 7 H s 47 0.469776 10 C py - Vector 20 Occ=0.000000D+00 E= 1.626697D-01 + Vector 20 Occ=0.000000D+00 E= 1.626635D-01 MO Center= -4.6D-01, -8.1D-01, 5.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.113168 5 H s 22 -1.009716 4 H s - 8 0.939490 1 C py 35 0.874633 7 H s - 37 -0.629646 8 H s 32 0.613026 6 C py - 33 -0.425210 6 C pz 9 -0.307749 1 C pz - 7 -0.259589 1 C px 4 0.255518 1 C py + 24 1.112950 5 H s 22 -1.009521 4 H s + 8 0.939411 1 C py 35 0.874879 7 H s + 37 -0.629833 8 H s 32 0.613120 6 C py + 33 -0.425339 6 C pz 9 -0.307736 1 C pz + 7 -0.259333 1 C px 4 0.255501 1 C py - Vector 21 Occ=0.000000D+00 E= 1.674814D-01 - MO Center= 2.5D-02, 3.7D-01, 1.3D-01, r^2= 5.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.674799D-01 + MO Center= 2.4D-02, 3.7D-01, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.911396 11 H s 52 -0.855008 12 H s - 7 0.819481 1 C px 46 0.746431 10 C px - 35 0.651326 7 H s 22 0.640766 4 H s - 37 -0.602160 8 H s 15 -0.448239 2 C s - 16 0.411055 2 C px 31 0.398587 6 C px + 50 0.911480 11 H s 52 -0.854816 12 H s + 7 0.819587 1 C px 46 0.746354 10 C px + 35 0.651177 7 H s 22 0.641060 4 H s + 37 -0.601875 8 H s 15 -0.448256 2 C s + 16 0.411114 2 C px 31 0.398506 6 C px - Vector 22 Occ=0.000000D+00 E= 1.796476D-01 + Vector 22 Occ=0.000000D+00 E= 1.796456D-01 MO Center= -2.5D-01, -5.4D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.788365 1 C s 20 -1.193503 3 H s - 30 -0.904045 6 C s 35 0.715763 7 H s - 37 0.664658 8 H s 45 -0.624833 10 C s - 24 -0.587901 5 H s 52 0.557962 12 H s - 15 -0.542396 2 C s 22 -0.477444 4 H s + 6 1.788353 1 C s 20 -1.193333 3 H s + 30 -0.904313 6 C s 35 0.715771 7 H s + 37 0.664965 8 H s 45 -0.624667 10 C s + 24 -0.588028 5 H s 52 0.558026 12 H s + 15 -0.542237 2 C s 22 -0.477627 4 H s - Vector 23 Occ=0.000000D+00 E= 2.036169D-01 - MO Center= -1.5D-02, -7.0D-01, 8.5D-02, r^2= 5.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.036151D-01 + MO Center= -1.4D-02, -7.0D-01, 8.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.540905 6 C s 20 -1.104857 3 H s - 9 -0.963879 1 C pz 35 -0.828842 7 H s - 37 -0.832162 8 H s 15 -0.759843 2 C s - 24 0.654338 5 H s 22 0.591243 4 H s - 45 -0.453017 10 C s 50 0.386443 11 H s + 30 1.540993 6 C s 20 -1.104825 3 H s + 9 -0.963709 1 C pz 35 -0.828852 7 H s + 37 -0.832157 8 H s 15 -0.760062 2 C s + 24 0.654072 5 H s 22 0.590877 4 H s + 45 -0.453746 10 C s 50 0.386928 11 H s - Vector 24 Occ=0.000000D+00 E= 2.083984D-01 - MO Center= -1.8D-01, 7.1D-01, -6.3D-02, r^2= 5.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.084016D-01 + MO Center= -1.8D-01, 7.0D-01, -6.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.764333 10 C s 50 -1.042830 11 H s - 52 -0.986607 12 H s 20 -0.785149 3 H s - 30 -0.776262 6 C s 9 -0.725575 1 C pz - 22 0.643332 4 H s 37 0.505630 8 H s - 24 0.471376 5 H s 35 0.416646 7 H s + 45 1.764250 10 C s 50 -1.042707 11 H s + 52 -0.986571 12 H s 20 -0.785534 3 H s + 30 -0.775660 6 C s 9 -0.725882 1 C pz + 22 0.643538 4 H s 37 0.505246 8 H s + 24 0.471554 5 H s 35 0.416323 7 H s - Vector 25 Occ=0.000000D+00 E= 2.483317D-01 + Vector 25 Occ=0.000000D+00 E= 2.483265D-01 MO Center= 5.5D-02, -3.6D-01, 2.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.304197 2 C s 6 -1.051670 1 C s - 8 -0.876266 1 C py 35 0.867321 7 H s - 31 0.861885 6 C px 37 -0.835539 8 H s - 45 -0.774356 10 C s 7 -0.693671 1 C px - 22 0.550347 4 H s 16 -0.517537 2 C px + 15 2.303992 2 C s 6 -1.051601 1 C s + 8 -0.876275 1 C py 35 0.867269 7 H s + 31 0.861855 6 C px 37 -0.835585 8 H s + 45 -0.774386 10 C s 7 -0.693602 1 C px + 22 0.550394 4 H s 16 -0.517515 2 C px Vector 26 Occ=0.000000D+00 E= 2.505190D-01 - MO Center= -5.9D-03, 4.0D-01, 1.6D-01, r^2= 5.5D+00 + MO Center= -6.0D-03, 4.0D-01, 1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.572268 2 C s 50 1.194603 11 H s - 46 0.956917 10 C px 52 -0.825205 12 H s - 7 -0.791042 1 C px 30 -0.743611 6 C s - 32 -0.725173 6 C py 24 0.708075 5 H s - 37 0.620875 8 H s 22 -0.529520 4 H s + 15 1.572476 2 C s 50 1.194642 11 H s + 46 0.956906 10 C px 52 -0.825171 12 H s + 7 -0.791047 1 C px 30 -0.743743 6 C s + 32 -0.725148 6 C py 24 0.708028 5 H s + 37 0.620772 8 H s 22 -0.529481 4 H s - Vector 27 Occ=0.000000D+00 E= 3.575755D-01 + Vector 27 Occ=0.000000D+00 E= 3.575736D-01 MO Center= 4.6D-01, 3.9D-02, 5.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.397835 2 C px 15 1.520827 2 C s - 30 -1.508461 6 C s 32 -1.282467 6 C py - 46 -1.234928 10 C px 31 1.035402 6 C px - 6 0.943536 1 C s 50 -0.927805 11 H s - 52 0.914579 12 H s 45 -0.908604 10 C s + 16 2.397841 2 C px 15 1.520604 2 C s + 30 -1.508435 6 C s 32 -1.282394 6 C py + 46 -1.235049 10 C px 31 1.035433 6 C px + 6 0.943513 1 C s 50 -0.927925 11 H s + 52 0.914704 12 H s 45 -0.908381 10 C s - Vector 28 Occ=0.000000D+00 E= 4.099109D-01 + Vector 28 Occ=0.000000D+00 E= 4.099154D-01 MO Center= 2.6D-01, 7.4D-01, -1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.773804 2 C py 45 -2.275974 10 C s - 47 2.273244 10 C py 31 -1.375433 6 C px - 15 1.252520 2 C s 30 0.897923 6 C s - 37 0.804015 8 H s 18 -0.697486 2 C pz - 7 0.647986 1 C px 52 -0.595868 12 H s + 17 2.773865 2 C py 45 -2.276080 10 C s + 47 2.273400 10 C py 31 -1.375283 6 C px + 15 1.252807 2 C s 30 0.897754 6 C s + 37 0.803983 8 H s 18 -0.697409 2 C pz + 7 0.648044 1 C px 52 -0.595830 12 H s - Vector 29 Occ=0.000000D+00 E= 6.475889D-01 + Vector 29 Occ=0.000000D+00 E= 6.475871D-01 MO Center= -2.3D-01, -4.5D-01, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.595032 1 C py 31 0.521199 6 C px - 27 -0.451602 6 C px 7 -0.441744 1 C px - 4 -0.383824 1 C py 21 -0.384729 4 H s - 43 0.377344 10 C py 3 0.357885 1 C px - 47 -0.349290 10 C py 23 0.329621 5 H s + 8 0.595018 1 C py 31 0.521208 6 C px + 27 -0.451618 6 C px 7 -0.441748 1 C px + 4 -0.383821 1 C py 21 -0.384730 4 H s + 43 0.377323 10 C py 3 0.357898 1 C px + 47 -0.349255 10 C py 23 0.329608 5 H s + + Vector 30 Occ=0.000000D+00 E= 6.700309D-01 + MO Center= -4.5D-01, -3.0D-01, -8.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.704951 1 C px 32 -0.658804 6 C py + 46 -0.640879 10 C px 9 -0.610045 1 C pz + 3 -0.494438 1 C px 8 0.448855 1 C py + 16 0.419251 2 C px 28 0.401987 6 C py + 39 0.400667 9 H s 42 0.364714 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.068452D-01 + MO Center= -4.1D-01, -3.3D-01, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.849615 1 C px 15 -0.727300 2 C s + 8 0.559845 1 C py 31 -0.519785 6 C px + 3 -0.513843 1 C px 9 0.501457 1 C pz + 17 0.431242 2 C py 4 -0.357381 1 C py + 27 0.349682 6 C px 19 0.346983 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.387453D-01 + MO Center= 2.8D-01, -2.3D-01, 8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.810199 9 H s 31 0.740750 6 C px + 9 0.573124 1 C pz 14 -0.535303 2 C pz + 18 0.520676 2 C pz 47 0.415574 10 C py + 27 -0.402570 6 C px 15 0.390398 2 C s + 5 -0.371893 1 C pz 43 -0.353720 10 C py + + Vector 33 Occ=0.000000D+00 E= 7.745072D-01 + MO Center= 6.9D-01, -3.1D-01, -5.3D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.753720 9 H s 33 0.724806 6 C pz + 9 -0.669514 1 C pz 29 -0.638730 6 C pz + 38 -0.441277 9 H s 32 0.409250 6 C py + 28 -0.402259 6 C py 18 0.350928 2 C pz + 51 -0.334118 12 H s 19 -0.289265 3 H s + + Vector 34 Occ=0.000000D+00 E= 7.919504D-01 + MO Center= 2.1D-01, 6.1D-01, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.855358 10 C pz 48 -0.770243 10 C pz + 9 0.500175 1 C pz 17 -0.459761 2 C py + 8 0.378233 1 C py 29 -0.278928 6 C pz + 36 0.276456 8 H s 32 0.259658 6 C py + 33 0.254047 6 C pz 45 0.237772 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.028828D-01 + MO Center= 6.7D-01, 2.2D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.865975 2 C pz 33 -0.853101 6 C pz + 48 -0.757315 10 C pz 17 0.747062 2 C py + 29 0.561092 6 C pz 44 0.480568 10 C pz + 14 -0.477312 2 C pz 15 -0.427174 2 C s + 43 0.364060 10 C py 47 -0.354654 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.351701D-01 + MO Center= 3.4D-01, 3.8D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.956750 2 C px 31 0.753178 6 C px + 17 -0.709120 2 C py 47 -0.655845 10 C py + 49 0.524615 11 H s 12 -0.501458 2 C px + 13 0.470014 2 C py 33 0.456148 6 C pz + 34 -0.387510 7 H s 7 0.333388 1 C px + + Vector 37 Occ=0.000000D+00 E= 8.525554D-01 + MO Center= -2.2D-01, 1.1D-01, 1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.106769 2 C px 7 0.766799 1 C px + 47 0.707947 10 C py 18 -0.627495 2 C pz + 8 0.563338 1 C py 12 -0.560959 2 C px + 17 0.514052 2 C py 43 -0.411758 10 C py + 13 -0.408046 2 C py 51 -0.395494 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.240629D-01 + MO Center= -7.9D-02, -3.8D-01, -1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.071906 2 C px 9 -0.930072 1 C pz + 17 -0.907761 2 C py 8 0.840191 1 C py + 45 0.766353 10 C s 24 0.725617 5 H s + 30 -0.721215 6 C s 39 -0.690101 9 H s + 18 0.643371 2 C pz 46 -0.619809 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.551047D-01 + MO Center= -2.7D-01, -2.3D-01, -1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.672546 2 C py 8 -1.330727 1 C py + 45 -1.122895 10 C s 22 0.845861 4 H s + 30 0.786751 6 C s 7 0.740438 1 C px + 24 -0.656161 5 H s 4 0.623955 1 C py + 39 -0.565493 9 H s 18 -0.561018 2 C pz + + Vector 40 Occ=0.000000D+00 E= 1.001109D+00 + MO Center= 2.0D-01, -2.1D-01, -2.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.149987 2 C px 32 -1.043565 6 C py + 37 0.913936 8 H s 20 0.830988 3 H s + 8 0.762938 1 C py 9 0.754970 1 C pz + 46 -0.753212 10 C px 52 0.728953 12 H s + 35 -0.722497 7 H s 6 0.688567 1 C s + + Vector 41 Occ=0.000000D+00 E= 1.038268D+00 + MO Center= -5.5D-02, -5.3D-01, -2.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.068472 6 C py 35 0.990978 7 H s + 20 0.941069 3 H s 16 -0.863203 2 C px + 46 0.813090 10 C px 6 -0.716063 1 C s + 9 0.637707 1 C pz 50 0.627423 11 H s + 19 -0.607890 3 H s 37 -0.594524 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.065901D+00 + MO Center= -4.1D-01, -1.8D-01, 2.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.355707 10 C px 24 1.091064 5 H s + 50 0.994694 11 H s 52 -0.793997 12 H s + 23 -0.687161 5 H s 35 -0.655540 7 H s + 42 -0.604959 10 C px 20 -0.508439 3 H s + 8 0.503332 1 C py 16 -0.483540 2 C px + + Vector 43 Occ=0.000000D+00 E= 1.078729D+00 + MO Center= -3.0D-01, 1.8D-01, -8.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.949159 12 H s 46 0.927094 10 C px + 50 0.783815 11 H s 20 0.698346 3 H s + 22 -0.654443 4 H s 32 -0.606476 6 C py + 37 0.552879 8 H s 42 -0.552797 10 C px + 31 -0.505299 6 C px 51 0.502912 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.090743D+00 + MO Center= -1.1D+00, -2.4D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.994440 10 C px 21 0.952206 4 H s + 22 -0.806407 4 H s 17 0.581616 2 C py + 23 -0.566147 5 H s 52 0.482098 12 H s + 8 -0.460130 1 C py 32 0.449540 6 C py + 42 0.430855 10 C px 45 -0.420566 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.131525D+00 + MO Center= 1.3D+00, 3.4D-01, 3.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.235887 10 C py 17 1.163844 2 C py + 37 1.049669 8 H s 31 -1.024565 6 C px + 16 -0.948795 2 C px 36 -0.820090 8 H s + 52 -0.812659 12 H s 32 0.783095 6 C py + 50 -0.689871 11 H s 35 0.680034 7 H s + + Vector 46 Occ=0.000000D+00 E= 1.138981D+00 + MO Center= -4.4D-01, -3.4D-01, 2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.964748 2 C px 7 0.939851 1 C px + 22 0.845474 4 H s 47 0.737655 10 C py + 24 0.732415 5 H s 31 0.659077 6 C px + 50 -0.620359 11 H s 9 -0.589715 1 C pz + 17 0.559673 2 C py 35 -0.511779 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.217129D+00 + MO Center= 4.4D-01, -2.6D-01, 2.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.175631 2 C py 45 -1.818073 10 C s + 31 -1.120559 6 C px 30 0.986692 6 C s + 47 0.975401 10 C py 32 -0.924242 6 C py + 46 0.795896 10 C px 18 -0.790935 2 C pz + 13 -0.678111 2 C py 6 0.673533 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.478516D+00 + MO Center= -8.2D-02, 3.0D-01, -2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.497756 2 C px 46 -2.059969 10 C px + 30 -1.745850 6 C s 6 1.310435 1 C s + 32 -0.882600 6 C py 45 -0.823006 10 C s + 17 0.797072 2 C py 12 -0.685195 2 C px + 8 0.673466 1 C py 7 0.653638 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.517457D+00 + MO Center= 1.7D-01, 5.2D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.496788 10 C s 6 1.608376 1 C s + 41 -1.328249 10 C s 16 1.119569 2 C px + 26 -0.831000 6 C s 50 -0.776018 11 H s + 17 -0.727466 2 C py 46 -0.698550 10 C px + 2 -0.646088 1 C s 30 0.610367 6 C s + + Vector 50 Occ=0.000000D+00 E= 1.657156D+00 + MO Center= 9.1D-01, -5.1D-02, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.654268 6 C s 45 -2.426374 10 C s + 26 -1.618294 6 C s 17 1.525337 2 C py + 41 1.049950 10 C s 16 -0.876180 2 C px + 15 -0.734158 2 C s 31 -0.652176 6 C px + 37 -0.598504 8 H s 18 -0.578073 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.872156D+00 + MO Center= -4.3D-01, -2.4D-01, 2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.106949 1 C s 45 -2.661238 10 C s + 16 2.635330 2 C px 30 -2.446381 6 C s + 15 2.054680 2 C s 2 -1.592118 1 C s + 17 1.306154 2 C py 47 0.932585 10 C py + 46 -0.825358 10 C px 41 0.788414 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.129372D+00 + MO Center= -1.9D-01, -1.8D-01, -1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.224332 2 C s 6 -3.010566 1 C s + 45 -2.074817 10 C s 11 -1.876328 2 C s + 30 -1.139827 6 C s 2 1.106492 1 C s + 47 0.802888 10 C py 7 -0.650328 1 C px + 18 -0.573912 2 C pz 38 -0.570013 9 H s center of mass -------------- - x = 0.08531816 y = -0.08154185 z = 0.02627942 + x = 0.08532464 y = -0.08154969 z = 0.02625607 moments of inertia (a.u.) ------------------ - 194.323640352304 -12.318512833468 0.060423264332 - -12.318512833468 220.215574238202 37.376560561706 - 0.060423264332 37.376560561706 370.624615419713 + 194.323677028769 -12.318283269458 0.060486658952 + -12.318283269458 220.214155143179 37.374849268758 + 0.060486658952 37.374849268758 370.625589208806 Multipole analysis of the density --------------------------------- @@ -44698,19 +72385,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.265623 -1.197704 -1.197704 2.129786 - 1 0 1 0 -0.271460 1.478037 1.478037 -3.227535 - 1 0 0 1 -0.008613 -0.330968 -0.330968 0.653322 + 1 1 0 0 -0.265890 -1.197921 -1.197921 2.129951 + 1 0 1 0 -0.270916 1.478409 1.478409 -3.227735 + 1 0 0 1 -0.008858 -0.330792 -0.330792 0.652727 - 2 2 0 0 -19.558031 -74.057137 -74.057137 128.556243 - 2 1 1 0 0.922914 -4.116773 -4.116773 9.156461 - 2 1 0 1 -0.033383 0.180010 0.180010 -0.393403 - 2 0 2 0 -21.021322 -65.599238 -65.599238 110.177155 - 2 0 1 1 -0.255514 11.370455 11.370455 -22.996425 - 2 0 0 2 -20.392140 -19.441003 -19.441003 18.489865 + 2 2 0 0 -19.558698 -74.057356 -74.057356 128.556013 + 2 1 1 0 0.923561 -4.116424 -4.116424 9.156409 + 2 1 0 1 -0.033423 0.179927 0.179927 -0.393277 + 2 0 2 0 -21.020853 -65.599230 -65.599230 110.177608 + 2 0 1 1 -0.255849 11.369887 11.369887 -22.995624 + 2 0 0 2 -20.391719 -19.440465 -19.440465 18.489212 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -44731,28 +72479,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.362786 -1.389517 0.295161 0.001658 -0.002157 -0.001442 - 2 C 0.135215 0.025619 0.053669 0.011660 -0.018389 0.005844 - 3 H -2.853975 -2.241860 -1.517985 0.001692 0.001994 0.001246 - 4 H -3.869697 -0.095042 0.818753 0.003019 -0.002839 -0.001226 - 5 H -2.267394 -2.906154 1.688759 -0.002289 0.000237 -0.002666 - 6 C 2.440097 -1.401173 0.369526 -0.010699 0.008194 0.022294 - 7 H 2.437327 -2.924009 1.758440 0.002059 0.010272 0.017231 - 8 H 4.156805 -0.287722 0.334052 -0.001535 -0.000639 -0.000489 - 9 H 1.124447 -0.581934 -2.352625 -0.021509 0.029776 -0.038579 - 10 C 0.230391 2.543561 -0.581475 0.003806 -0.014745 -0.015010 - 11 H -1.342979 3.744495 -0.189666 0.011814 -0.006405 0.012653 - 12 H 2.087750 3.393749 -0.707690 0.000324 -0.005297 0.000144 + 1 C -2.362782 -1.389519 0.295136 0.001658 -0.002156 -0.001442 + 2 C 0.135221 0.025606 0.053577 0.011657 -0.018389 0.005840 + 3 H -2.853984 -2.241877 -1.517986 0.001694 0.001996 0.001247 + 4 H -3.869686 -0.095040 0.818745 0.003017 -0.002838 -0.001226 + 5 H -2.267377 -2.906142 1.688766 -0.002291 0.000236 -0.002664 + 6 C 2.440101 -1.401206 0.369486 -0.010700 0.008196 0.022291 + 7 H 2.437320 -2.923979 1.758504 0.002060 0.010270 0.017226 + 8 H 4.156802 -0.287719 0.334048 -0.001535 -0.000637 -0.000490 + 9 H 1.124400 -0.581899 -2.352565 -0.021501 0.029769 -0.038572 + 10 C 0.230409 2.543569 -0.581437 0.003804 -0.014745 -0.015013 + 11 H -1.342974 3.744476 -0.189678 0.011813 -0.006404 0.012658 + 12 H 2.087751 3.393744 -0.707676 0.000322 -0.005298 0.000145 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.20364373708617 + neb: final energy -156.20364443918783 neb: running bead 6 NWChem DFT Module @@ -44762,6 +72510,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -44778,9 +72536,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -44809,7 +72567,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -44821,315 +72579,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 305.5 - Time prior to 1st pass: 305.5 + Time after variat. SCF: 53.5 + Time prior to 1st pass: 53.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.955D+05 #integrals = 8.878D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2032930110 -2.77D+02 4.49D-04 3.37D-04 306.0 - d= 0,ls=0.0,diis 2 -156.2033560257 -6.30D-05 1.81D-04 1.01D-05 306.3 - d= 0,ls=0.0,diis 3 -156.2033538392 2.19D-06 1.33D-04 2.85D-05 306.6 - d= 0,ls=0.0,diis 4 -156.2033576443 -3.81D-06 3.94D-05 5.62D-06 306.9 - d= 0,ls=0.0,diis 5 -156.2033584800 -8.36D-07 1.07D-05 5.90D-08 307.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2033584901 -1.02D-08 3.75D-06 3.13D-08 307.5 - d= 0,ls=0.0,diis 7 -156.2033584951 -5.04D-09 3.50D-06 2.66D-09 307.8 + d= 0,ls=0.0,diis 1 -156.2032943677 -2.77D+02 4.44D-04 3.38D-04 53.5 + d= 0,ls=0.0,diis 2 -156.2033576365 -6.33D-05 1.56D-04 8.50D-06 53.6 + d= 0,ls=0.0,diis 3 -156.2033575380 9.85D-08 1.03D-04 1.43D-05 53.6 + d= 0,ls=0.0,diis 4 -156.2033590646 -1.53D-06 4.05D-05 5.30D-06 53.6 + d= 0,ls=0.0,diis 5 -156.2033598501 -7.85D-07 1.20D-05 7.17D-08 53.7 + d= 0,ls=0.0,diis 6 -156.2033598637 -1.36D-08 3.76D-06 3.30D-08 53.7 - Total DFT energy = -156.203358495144 - One electron energy = -446.577056340467 - Coulomb energy = 194.482823532032 - Exchange-Corr. energy = -24.528963034730 - Nuclear repulsion energy = 120.419837348022 + Total DFT energy = -156.203359863670 + One electron energy = -446.577614284939 + Coulomb energy = 194.483156976557 + Exchange-Corr. energy = -24.528985810149 + Nuclear repulsion energy = 120.420083254861 - Numeric. integr. density = 31.999983262975 + Numeric. integr. density = 31.999983264174 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008503D+01 + Vector 1 Occ=2.000000D+00 E=-1.016286D+01 + MO Center= 1.2D-01, -6.5D-02, 5.1D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986652 2 C s 11 0.115107 2 C s + 15 -0.108973 2 C s 30 0.031088 6 C s + 45 0.025098 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012463D+01 + MO Center= -1.2D+00, -7.5D-01, 1.6D-01, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985926 1 C s 2 0.112599 1 C s + 6 -0.094872 1 C s 40 -0.027137 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011686D+01 + MO Center= 1.4D-01, 1.3D+00, -4.2D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985382 10 C s 41 0.107937 10 C s + 45 -0.077775 10 C s 1 0.026650 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008501D+01 MO Center= 1.3D+00, -7.3D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985575 6 C s + 25 0.985575 6 C s 26 0.107349 6 C s + 30 -0.080972 6 C s - Vector 5 Occ=2.000000D+00 E=-8.371035D-01 + Vector 5 Occ=2.000000D+00 E=-8.371111D-01 MO Center= 1.2D-01, -2.9D-02, -7.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.455313 2 C s 6 0.193273 1 C s - 10 -0.175858 2 C s 11 0.166898 2 C s - 45 0.165782 10 C s + 15 0.455321 2 C s 6 0.193270 1 C s + 10 -0.175860 2 C s 11 0.166900 2 C s + 45 0.165786 10 C s 30 0.136831 6 C s + 41 0.099518 10 C s 26 0.096554 6 C s + 40 -0.096010 10 C s 2 0.090228 1 C s - Vector 6 Occ=2.000000D+00 E=-7.026619D-01 + Vector 6 Occ=2.000000D+00 E=-7.026658D-01 MO Center= -7.5D-01, -4.5D-01, 7.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562452 1 C s 45 -0.201518 10 C s - 1 -0.185827 1 C s 2 0.176638 1 C s + 6 0.562451 1 C s 45 -0.201536 10 C s + 1 -0.185827 1 C s 2 0.176639 1 C s + 12 -0.146308 2 C px 30 -0.139698 6 C s + 19 0.109607 3 H s 23 0.110113 5 H s + 21 0.108163 4 H s 15 -0.086311 2 C s - Vector 7 Occ=2.000000D+00 E=-6.635386D-01 + Vector 7 Occ=2.000000D+00 E=-6.635418D-01 MO Center= 5.8D-01, 1.6D-01, 6.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.400273 10 C s 30 0.397487 6 C s - 13 -0.175362 2 C py 26 0.158918 6 C s - 25 -0.155404 6 C s + 45 -0.400271 10 C s 30 0.397478 6 C s + 13 -0.175358 2 C py 26 0.158921 6 C s + 25 -0.155406 6 C s 40 0.143561 10 C s + 41 -0.143920 10 C s 12 0.120299 2 C px + 34 0.103204 7 H s 49 -0.099497 11 H s - Vector 8 Occ=2.000000D+00 E=-5.319931D-01 + Vector 8 Occ=2.000000D+00 E=-5.319988D-01 MO Center= 3.4D-01, 2.4D-01, 8.2D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.474176 2 C s 45 -0.321558 10 C s - 30 -0.298090 6 C s 43 -0.179471 10 C py - 6 -0.168912 1 C s + 15 0.474162 2 C s 45 -0.321564 10 C s + 30 -0.298089 6 C s 43 -0.179481 10 C py + 6 -0.168909 1 C s 3 0.121751 1 C px + 51 -0.119092 12 H s 49 -0.118113 11 H s + 27 -0.116604 6 C px 34 -0.108113 7 H s - Vector 9 Occ=2.000000D+00 E=-4.747139D-01 + Vector 9 Occ=2.000000D+00 E=-4.747184D-01 MO Center= -1.3D-01, -9.3D-02, -6.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.178806 1 C px 42 -0.161345 10 C px - 12 -0.156132 2 C px 16 -0.154187 2 C px + 3 0.178818 1 C px 42 -0.161346 10 C px + 12 -0.156131 2 C px 16 -0.154192 2 C px + 14 0.146210 2 C pz 6 -0.143584 1 C s + 15 0.137607 2 C s 19 -0.130255 3 H s + 49 0.120356 11 H s 18 0.112591 2 C pz - Vector 10 Occ=2.000000D+00 E=-4.482349D-01 + Vector 10 Occ=2.000000D+00 E=-4.482369D-01 MO Center= 8.2D-02, -1.4D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.210660 1 C py 27 0.203919 6 C px - 30 0.189867 6 C s 13 0.162855 2 C py + 4 0.210656 1 C py 27 0.203919 6 C px + 30 0.189892 6 C s 13 0.162852 2 C py + 8 0.148996 1 C py 42 -0.146079 10 C px + 23 -0.139391 5 H s 43 -0.135555 10 C py + 51 -0.134760 12 H s 17 0.129289 2 C py - Vector 11 Occ=2.000000D+00 E=-4.324880D-01 + Vector 11 Occ=2.000000D+00 E=-4.324913D-01 MO Center= -5.8D-01, -4.3D-01, 4.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.265646 1 C pz 9 0.206370 1 C pz - 19 -0.160672 3 H s 28 0.159090 6 C py + 5 0.265642 1 C pz 9 0.206367 1 C pz + 19 -0.160668 3 H s 28 0.159089 6 C py + 20 -0.145602 3 H s 21 0.138053 4 H s + 14 0.120944 2 C pz 13 0.113178 2 C py + 22 0.111318 4 H s 32 0.103861 6 C py - Vector 12 Occ=2.000000D+00 E=-3.794093D-01 + Vector 12 Occ=2.000000D+00 E=-3.794139D-01 MO Center= -2.9D-01, -4.9D-01, 2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.185745 6 C px 23 0.183800 5 H s - 24 0.181351 5 H s 43 -0.178017 10 C py - 5 0.175168 1 C pz 13 0.160257 2 C py - 4 -0.156023 1 C py 12 -0.154844 2 C px + 27 0.185723 6 C px 23 0.183787 5 H s + 24 0.181338 5 H s 43 -0.178007 10 C py + 5 0.175186 1 C pz 13 0.160238 2 C py + 4 -0.155985 1 C py 12 -0.154850 2 C px + 9 0.146075 1 C pz 28 -0.144668 6 C py - Vector 13 Occ=2.000000D+00 E=-3.730149D-01 + Vector 13 Occ=2.000000D+00 E=-3.730166D-01 MO Center= 2.9D-01, 1.7D-01, 9.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.246521 10 C px 28 -0.205901 6 C py - 4 0.185754 1 C py 46 0.184811 10 C px - 51 0.154944 12 H s 34 0.153454 7 H s - 49 -0.151058 11 H s + 42 0.246526 10 C px 28 -0.205867 6 C py + 4 0.185797 1 C py 46 0.184813 10 C px + 51 0.154959 12 H s 34 0.153429 7 H s + 49 -0.151044 11 H s 8 0.147950 1 C py + 32 -0.147639 6 C py 35 0.141083 7 H s - Vector 14 Occ=2.000000D+00 E=-3.559513D-01 + Vector 14 Occ=2.000000D+00 E=-3.559561D-01 MO Center= 1.2D-01, 7.3D-02, -1.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.225698 1 C px 12 -0.213165 2 C px - 42 0.184443 10 C px 7 0.179324 1 C px - 27 0.168082 6 C px 37 0.157037 8 H s - 52 0.150811 12 H s + 3 0.225693 1 C px 12 -0.213159 2 C px + 42 0.184432 10 C px 7 0.179318 1 C px + 27 0.168087 6 C px 37 0.157036 8 H s + 52 0.150792 12 H s 46 0.148128 10 C px + 16 -0.146161 2 C px 39 -0.145697 9 H s Vector 15 Occ=2.000000D+00 E=-3.456264D-01 MO Center= 4.2D-02, -7.8D-02, -1.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.240301 2 C py 39 -0.198599 9 H s - 43 -0.182568 10 C py 17 0.179986 2 C py - 20 0.161295 3 H s 44 0.158262 10 C pz - 29 0.152254 6 C pz 19 0.150860 3 H s + 13 0.240309 2 C py 39 -0.198571 9 H s + 43 -0.182582 10 C py 17 0.179990 2 C py + 20 0.161289 3 H s 44 0.158252 10 C pz + 29 0.152255 6 C pz 19 0.150854 3 H s + 5 -0.143299 1 C pz 4 -0.141686 1 C py - Vector 16 Occ=2.000000D+00 E=-1.609013D-01 + Vector 16 Occ=2.000000D+00 E=-1.609027D-01 MO Center= 7.1D-01, 1.5D-01, -1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.426172 10 C pz 33 0.391043 6 C pz - 44 -0.315512 10 C pz 29 0.286501 6 C pz - 32 0.229439 6 C py 28 0.196435 6 C py - 18 0.165911 2 C pz 39 0.159535 9 H s + 48 -0.426200 10 C pz 33 0.391013 6 C pz + 44 -0.315534 10 C pz 29 0.286478 6 C pz + 32 0.229431 6 C py 28 0.196432 6 C py + 18 0.165929 2 C pz 39 0.159512 9 H s + 45 0.133764 10 C s 14 0.127385 2 C pz - Vector 17 Occ=0.000000D+00 E=-3.026164D-02 + Vector 17 Occ=0.000000D+00 E=-3.026017D-02 MO Center= 4.2D-01, 3.1D-01, -8.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.852976 9 H s 45 -0.469371 10 C s - 48 0.437725 10 C pz 44 0.271965 10 C pz - 33 0.260249 6 C pz 30 -0.255552 6 C s - 38 0.256591 9 H s 29 0.196312 6 C pz - 50 0.183242 11 H s + 39 0.852876 9 H s 45 -0.469441 10 C s + 48 0.437704 10 C pz 44 0.271954 10 C pz + 33 0.260363 6 C pz 30 -0.255580 6 C s + 38 0.256577 9 H s 29 0.196372 6 C pz + 50 0.183297 11 H s 6 -0.146524 1 C s - Vector 18 Occ=0.000000D+00 E= 3.148776D-02 + Vector 18 Occ=0.000000D+00 E= 3.149614D-02 MO Center= 2.8D-01, -2.9D-01, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.782678 2 C pz 39 0.664411 9 H s - 20 0.476349 3 H s 14 0.393681 2 C pz - 33 -0.389437 6 C pz 15 -0.370010 2 C s - 32 -0.213090 6 C py 30 0.205448 6 C s - 45 0.178227 10 C s 29 -0.175596 6 C pz + 18 0.782707 2 C pz 39 0.664664 9 H s + 20 0.476400 3 H s 14 0.393674 2 C pz + 33 -0.389415 6 C pz 15 -0.370112 2 C s + 32 -0.213076 6 C py 30 0.205356 6 C s + 45 0.178127 10 C s 29 -0.175566 6 C pz - Vector 19 Occ=0.000000D+00 E= 1.294919D-01 + Vector 19 Occ=0.000000D+00 E= 1.294907D-01 MO Center= -3.8D-01, -1.7D-01, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.478609 1 C s 22 -0.875672 4 H s - 24 -0.864059 5 H s 52 -0.686659 12 H s - 37 -0.636456 8 H s 45 0.622090 10 C s - 30 0.576260 6 C s 20 -0.512017 3 H s - 47 0.505027 10 C py 50 -0.473608 11 H s + 6 1.478580 1 C s 22 -0.875724 4 H s + 24 -0.864031 5 H s 52 -0.686696 12 H s + 37 -0.636402 8 H s 45 0.622131 10 C s + 30 0.576185 6 C s 20 -0.511961 3 H s + 47 0.505063 10 C py 50 -0.473659 11 H s - Vector 20 Occ=0.000000D+00 E= 1.627265D-01 - MO Center= -9.7D-01, 7.4D-02, 3.0D-01, r^2= 4.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.627199D-01 + MO Center= -9.7D-01, 7.5D-02, 2.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.123732 4 H s 24 -1.006365 5 H s - 50 0.864041 11 H s 8 -0.738241 1 C py - 7 0.684451 1 C px 46 0.659481 10 C px - 52 -0.630628 12 H s 47 -0.334058 10 C py - 4 -0.200095 1 C py 3 0.193229 1 C px + 22 1.123485 4 H s 24 -1.006144 5 H s + 50 0.864331 11 H s 8 -0.737968 1 C py + 7 0.684532 1 C px 46 0.659696 10 C px + 52 -0.630855 12 H s 47 -0.334052 10 C py + 4 -0.200026 1 C py 3 0.193258 1 C px - Vector 21 Occ=0.000000D+00 E= 1.674628D-01 + Vector 21 Occ=0.000000D+00 E= 1.674613D-01 MO Center= 3.5D-01, -2.0D-01, 3.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.914827 7 H s 37 -0.850486 8 H s - 8 0.705281 1 C py 50 0.659189 11 H s - 24 0.630070 5 H s 52 -0.602586 12 H s - 32 0.576407 6 C py 46 0.533402 10 C px - 15 -0.455890 2 C s 33 -0.413854 6 C pz + 35 0.914898 7 H s 37 -0.850302 8 H s + 8 0.705576 1 C py 50 0.659007 11 H s + 24 0.630430 5 H s 52 -0.602275 12 H s + 32 0.576408 6 C py 46 0.533163 10 C px + 15 -0.455886 2 C s 33 -0.413885 6 C pz - Vector 22 Occ=0.000000D+00 E= 1.796162D-01 + Vector 22 Occ=0.000000D+00 E= 1.796141D-01 MO Center= -4.7D-01, -1.6D-01, -2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.786609 1 C s 20 -1.195574 3 H s - 45 -0.900160 10 C s 50 0.719001 11 H s - 52 0.661545 12 H s 30 -0.625604 6 C s - 22 -0.573597 4 H s 37 0.567070 8 H s - 15 -0.542632 2 C s 24 -0.490571 5 H s + 6 1.786576 1 C s 20 -1.195413 3 H s + 45 -0.900447 10 C s 50 0.719037 11 H s + 52 0.661851 12 H s 30 -0.625404 6 C s + 22 -0.573731 4 H s 37 0.567103 8 H s + 15 -0.542458 2 C s 24 -0.490714 5 H s - Vector 23 Occ=0.000000D+00 E= 2.037908D-01 + Vector 23 Occ=0.000000D+00 E= 2.037879D-01 MO Center= -5.5D-01, 1.7D-01, -1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.527869 10 C s 20 -1.117999 3 H s - 9 -0.994089 1 C pz 50 -0.823102 11 H s - 52 -0.825005 12 H s 15 -0.757812 2 C s - 22 0.663293 4 H s 24 0.602219 5 H s - 18 0.446983 2 C pz 30 -0.422557 6 C s + 45 1.527974 10 C s 20 -1.117952 3 H s + 9 -0.993900 1 C pz 50 -0.823115 11 H s + 52 -0.825017 12 H s 15 -0.758028 2 C s + 22 0.663019 4 H s 24 0.601854 5 H s + 18 0.447012 2 C pz 30 -0.423337 6 C s - Vector 24 Occ=0.000000D+00 E= 2.082540D-01 + Vector 24 Occ=0.000000D+00 E= 2.082575D-01 MO Center= 5.8D-01, -5.8D-01, 3.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.773639 6 C s 35 -1.048774 7 H s - 37 -0.992342 8 H s 45 -0.802388 10 C s - 20 -0.765398 3 H s 9 -0.722236 1 C pz - 24 0.632846 5 H s 52 0.517962 12 H s - 22 0.460126 4 H s 50 0.430756 11 H s + 30 1.773564 6 C s 35 -1.048665 7 H s + 37 -0.992318 8 H s 45 -0.801743 10 C s + 20 -0.765788 3 H s 9 -0.722578 1 C pz + 24 0.633077 5 H s 52 0.517559 12 H s + 22 0.460345 4 H s 50 0.430376 11 H s - Vector 25 Occ=0.000000D+00 E= 2.483999D-01 + Vector 25 Occ=0.000000D+00 E= 2.483947D-01 MO Center= -2.7D-01, 1.5D-01, 9.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.370070 2 C s 7 -1.087239 1 C px - 6 -1.071649 1 C s 46 0.889658 10 C px - 50 0.847212 11 H s 52 -0.808304 12 H s - 30 -0.790099 6 C s 16 -0.552570 2 C px - 24 0.526418 5 H s 45 -0.484098 10 C s + 15 2.369612 2 C s 7 -1.087205 1 C px + 6 -1.071527 1 C s 46 0.889745 10 C px + 50 0.847241 11 H s 52 -0.808486 12 H s + 30 -0.790044 6 C s 16 -0.552524 2 C px + 24 0.526578 5 H s 45 -0.483816 10 C s - Vector 26 Occ=0.000000D+00 E= 2.504680D-01 + Vector 26 Occ=0.000000D+00 E= 2.504677D-01 MO Center= 3.8D-01, -2.1D-01, 3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.471792 2 C s 35 1.197856 7 H s - 8 -0.839764 1 C py 37 -0.842656 8 H s - 45 -0.726081 10 C s 22 0.717160 4 H s - 32 0.662950 6 C py 52 0.659048 12 H s - 47 0.617613 10 C py 31 0.587903 6 C px + 15 1.472463 2 C s 35 1.197913 7 H s + 8 -0.839791 1 C py 37 -0.842528 8 H s + 45 -0.726319 10 C s 22 0.717070 4 H s + 32 0.662849 6 C py 52 0.658774 12 H s + 47 0.617789 10 C py 31 0.587994 6 C px - Vector 27 Occ=0.000000D+00 E= 3.575856D-01 + Vector 27 Occ=0.000000D+00 E= 3.575827D-01 MO Center= 3.5D-01, 2.5D-01, -1.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.738258 2 C px 17 1.653660 2 C py - 47 1.556089 10 C py 15 1.523221 2 C s - 45 -1.508820 10 C s 32 -1.379717 6 C py - 7 1.128425 1 C px 6 0.942197 1 C s - 35 -0.926958 7 H s 37 0.913926 8 H s + 16 1.738069 2 C px 17 1.653803 2 C py + 47 1.556090 10 C py 15 1.522964 2 C s + 45 -1.508801 10 C s 32 -1.379708 6 C py + 7 1.128455 1 C px 6 0.942190 1 C s + 35 -0.927076 7 H s 37 0.914081 8 H s - Vector 28 Occ=0.000000D+00 E= 4.098096D-01 + Vector 28 Occ=0.000000D+00 E= 4.098142D-01 MO Center= 8.4D-01, -2.9D-01, 1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.268590 6 C s 31 2.185376 6 C px - 16 2.067009 2 C px 17 -1.925640 2 C py - 15 1.242158 2 C s 47 -1.064047 10 C py - 45 0.901642 10 C s 46 -0.827332 10 C px - 8 0.816855 1 C py 32 -0.818711 6 C py + 30 -2.268761 6 C s 31 2.185467 6 C px + 16 2.067213 2 C px 17 -1.925425 2 C py + 15 1.242540 2 C s 47 -1.063845 10 C py + 45 0.901428 10 C s 46 -0.827330 10 C px + 8 0.816870 1 C py 32 -0.818829 6 C py - Vector 29 Occ=0.000000D+00 E= 6.475792D-01 + Vector 29 Occ=0.000000D+00 E= 6.475769D-01 MO Center= -4.4D-01, -9.0D-02, -2.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.624221 1 C py 4 -0.462637 1 C py - 46 -0.444217 10 C px 31 0.396949 6 C px - 23 0.386066 5 H s 27 -0.387539 6 C px - 42 0.350436 10 C px 43 0.332000 10 C py - 47 -0.332248 10 C py 21 -0.327809 4 H s + 8 0.624196 1 C py 4 -0.462637 1 C py + 46 -0.444225 10 C px 31 0.396897 6 C px + 23 0.386064 5 H s 27 -0.387509 6 C px + 42 0.350462 10 C px 43 0.332010 10 C py + 47 -0.332269 10 C py 21 -0.327797 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.700310D-01 + MO Center= -3.9D-01, -4.0D-01, -5.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.892596 1 C px 32 -0.621410 6 C py + 3 -0.615309 1 C px 46 -0.532127 10 C px + 9 -0.509976 1 C pz 47 0.478018 10 C py + 16 0.453124 2 C px 39 0.401645 9 H s + 28 0.352908 6 C py 6 0.321857 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.066873D-01 + MO Center= -4.5D-01, -2.6D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.795043 1 C px 15 -0.728116 2 C s + 8 0.658764 1 C py 3 -0.504800 1 C px + 9 0.471921 1 C pz 16 0.468710 2 C px + 47 -0.446123 10 C py 4 -0.375130 1 C py + 44 -0.358617 10 C pz 19 0.347320 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.387244D-01 + MO Center= 3.0D-02, 2.2D-01, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.859544 10 C py 39 0.810177 9 H s + 9 0.569987 1 C pz 14 -0.483665 2 C pz + 43 -0.471023 10 C py 16 -0.436569 2 C px + 15 0.393154 2 C s 18 0.368246 2 C pz + 5 -0.356136 1 C pz 31 0.329843 6 C px + + Vector 33 Occ=0.000000D+00 E= 7.745300D-01 + MO Center= 2.1D-01, 5.5D-01, -2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.818786 10 C pz 44 -0.762034 10 C pz + 39 0.749037 9 H s 9 -0.674304 1 C pz + 38 -0.437690 9 H s 18 0.424268 2 C pz + 36 -0.333788 8 H s 31 0.310345 6 C px + 19 -0.286814 3 H s 5 0.266400 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.921118D-01 + MO Center= 7.2D-01, -3.0D-01, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.657752 6 C pz 9 0.646081 1 C pz + 33 -0.611910 6 C pz 28 0.536655 6 C py + 32 -0.504399 6 C py 16 -0.398092 2 C px + 48 0.352794 10 C pz 44 -0.347981 10 C pz + 5 -0.284972 1 C pz 51 0.276940 12 H s + + Vector 35 Occ=0.000000D+00 E= 8.029249D-01 + MO Center= 6.7D-01, 2.1D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.051216 2 C pz 33 -0.869454 6 C pz + 48 -0.694531 10 C pz 29 0.582151 6 C pz + 47 -0.527637 10 C py 44 0.491734 10 C pz + 14 -0.485716 2 C pz 9 -0.458934 1 C pz + 16 0.445420 2 C px 15 -0.428374 2 C s + + Vector 36 Occ=0.000000D+00 E= 8.349639D-01 + MO Center= 5.3D-01, 5.8D-02, 2.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.020779 2 C py 47 0.931890 10 C py + 18 -0.617475 2 C pz 13 -0.581224 2 C py + 31 -0.531544 6 C px 34 0.524906 7 H s + 49 -0.388988 11 H s 33 -0.358969 6 C pz + 14 0.354271 2 C pz 43 -0.354861 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.524029D-01 + MO Center= 3.0D-02, -3.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.171634 2 C px 7 0.828054 1 C px + 12 -0.723924 2 C px 18 -0.598724 2 C pz + 31 0.599059 6 C px 8 0.461185 1 C py + 27 -0.409346 6 C px 17 0.406879 2 C py + 36 -0.392403 8 H s 39 -0.369821 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.248653D-01 + MO Center= -2.4D-01, -8.0D-02, -2.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.501782 2 C py 8 -1.175668 1 C py + 30 0.756747 6 C s 22 0.723470 4 H s + 45 -0.714600 10 C s 39 -0.698569 9 H s + 7 0.591425 1 C px 38 0.571147 9 H s + 50 0.533227 11 H s 4 0.524021 1 C py + + Vector 39 Occ=0.000000D+00 E= 9.541335D-01 + MO Center= -2.4D-01, -3.0D-01, -9.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.396350 2 C px 8 1.276478 1 C py + 30 -1.129339 6 C s 17 -1.077644 2 C py + 24 0.848318 5 H s 45 0.796009 10 C s + 46 -0.734717 10 C px 7 -0.726668 1 C px + 22 -0.660500 4 H s 39 -0.556402 9 H s + + Vector 40 Occ=0.000000D+00 E= 1.001276D+00 + MO Center= 2.4D-02, 1.1D-01, -1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.261560 10 C px 9 -1.009459 1 C pz + 52 -0.914502 12 H s 16 -0.901117 2 C px + 20 -0.833807 3 H s 37 -0.730732 8 H s + 50 0.718983 11 H s 6 -0.688475 1 C s + 18 0.668159 2 C pz 42 -0.625506 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.038390D+00 + MO Center= -3.7D-01, 4.0D-02, -1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.223562 10 C px 50 0.989824 11 H s + 20 0.939435 3 H s 16 -0.818031 2 C px + 32 0.799668 6 C py 6 -0.718728 1 C s + 17 -0.660688 2 C py 35 0.633311 7 H s + 19 -0.606013 3 H s 52 -0.594064 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.066118D+00 + MO Center= -3.4D-01, -2.8D-01, 2.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.179583 6 C py 22 1.089690 4 H s + 35 0.995688 7 H s 37 -0.796984 8 H s + 21 -0.686754 4 H s 50 -0.661739 11 H s + 46 -0.634351 10 C px 31 0.578456 6 C px + 17 -0.564211 2 C py 28 -0.546721 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.078555D+00 + MO Center= 6.2D-02, -4.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.939975 8 H s 35 -0.778051 7 H s + 46 0.780831 10 C px 20 -0.700215 3 H s + 24 0.657974 5 H s 31 -0.605717 6 C px + 18 -0.576045 2 C pz 33 0.568066 6 C pz + 32 -0.552577 6 C py 52 -0.545680 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.090602D+00 + MO Center= -8.0D-01, -8.6D-01, 3.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.952777 5 H s 24 -0.806926 5 H s + 32 -0.774327 6 C py 46 0.637664 10 C px + 21 -0.566142 4 H s 31 -0.568293 6 C px + 37 0.488614 8 H s 30 -0.415359 6 C s + 17 -0.385563 2 C py 8 0.367502 1 C py + + Vector 45 Occ=0.000000D+00 E= 1.131516D+00 + MO Center= 1.0D+00, 7.4D-01, -9.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.445017 2 C py 47 1.308154 10 C py + 52 -1.044244 12 H s 31 -0.952656 6 C px + 37 0.820034 8 H s 51 0.817928 12 H s + 35 0.694439 7 H s 50 -0.675684 11 H s + 32 0.654179 6 C py 36 -0.568220 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.139015D+00 + MO Center= -5.0D-01, -2.5D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.904351 2 C px 24 0.846247 5 H s + 7 0.812778 1 C px 22 0.730283 4 H s + 17 0.683886 2 C py 9 -0.658294 1 C pz + 35 -0.617268 7 H s 32 -0.565777 6 C py + 47 0.554643 10 C py 31 0.526491 6 C px + + Vector 47 Occ=0.000000D+00 E= 1.217452D+00 + MO Center= 1.0D-01, 3.4D-01, -1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.589667 2 C px 17 -1.870160 2 C py + 30 -1.814031 6 C s 46 -1.464358 10 C px + 31 1.287247 6 C px 45 0.992708 10 C s + 18 0.734173 2 C pz 6 0.670111 1 C s + 49 -0.665526 11 H s 51 0.576602 12 H s + + Vector 48 Occ=0.000000D+00 E= 1.478532D+00 + MO Center= 3.2D-01, -4.2D-01, -1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.652318 2 C px 17 2.301666 2 C py + 45 -1.741393 10 C s 32 -1.654679 6 C py + 6 1.309495 1 C s 31 -0.951446 6 C px + 46 -0.869593 10 C px 33 0.856549 6 C pz + 7 0.828360 1 C px 30 -0.825378 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.517492D+00 + MO Center= 6.1D-01, -2.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.488848 6 C s 6 1.608597 1 C s + 26 -1.326238 6 C s 18 -1.040129 2 C pz + 17 0.967966 2 C py 41 -0.836706 10 C s + 35 -0.773082 7 H s 2 -0.645484 1 C s + 45 0.624221 10 C s 33 0.500302 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.656897D+00 + MO Center= 5.0D-01, 6.9D-01, -6.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.646318 10 C s 30 -2.441642 6 C s + 41 -1.614966 10 C s 17 -1.589115 2 C py + 26 1.055963 6 C s 16 0.881921 2 C px + 15 -0.720886 2 C s 47 -0.635475 10 C py + 52 -0.596432 12 H s 31 0.571250 6 C px + + Vector 51 Occ=0.000000D+00 E= 1.872467D+00 + MO Center= -3.7D-01, -3.6D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.116589 1 C s 30 -2.652685 6 C s + 16 2.574360 2 C px 45 -2.449525 10 C s + 15 2.044441 2 C s 2 -1.594579 1 C s + 17 1.425407 2 C py 32 -1.130154 6 C py + 26 0.785380 6 C s 47 0.728083 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.130054D+00 + MO Center= -1.4D-01, -2.7D-01, -1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.234747 2 C s 6 -3.000295 1 C s + 30 -2.078622 6 C s 11 -1.879425 2 C s + 45 -1.155287 10 C s 2 1.103391 1 C s + 7 -0.669272 1 C px 32 -0.640382 6 C py + 38 -0.571610 9 H s 18 -0.519156 2 C pz center of mass -------------- - x = 0.11280767 y = -0.13021876 z = 0.04075049 + x = 0.11281086 y = -0.13022333 z = 0.04073000 moments of inertia (a.u.) ------------------ - 195.854949511738 -15.334975952531 -6.544937511309 - -15.334975952531 226.238815557742 48.913877606614 - -6.544937511309 48.913877606614 363.159045857687 + 195.854404069134 -15.335343607330 -6.546434981695 + -15.335343607330 226.239283813566 48.915058654264 + -6.546434981695 48.915058654264 363.157153161819 Multipole analysis of the density --------------------------------- @@ -45138,72 +73154,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.361341 -1.596070 -1.596070 2.830800 - 1 0 1 0 -0.104426 2.182213 2.182213 -4.468852 - 1 0 0 1 -0.060354 -0.541353 -0.541353 1.022351 + 1 1 0 0 -0.360983 -1.595932 -1.595932 2.830881 + 1 0 1 0 -0.104969 2.182000 2.182000 -4.468968 + 1 0 0 1 -0.060257 -0.541043 -0.541043 1.021829 - 2 2 0 0 -19.720823 -73.681766 -73.681766 127.642709 - 2 1 1 0 0.913492 -4.951844 -4.951844 10.817180 - 2 1 0 1 -0.489934 -1.957690 -1.957690 3.425446 - 2 0 2 0 -20.484826 -63.832894 -63.832894 107.180963 - 2 0 1 1 0.395465 15.078574 15.078574 -29.761682 - 2 0 0 2 -20.829500 -21.838132 -21.838132 22.846763 + 2 2 0 0 -19.719843 -73.681121 -73.681121 127.642398 + 2 1 1 0 0.912933 -4.952210 -4.952210 10.817354 + 2 1 0 1 -0.489915 -1.958029 -1.958029 3.426143 + 2 0 2 0 -20.485098 -63.832660 -63.832660 107.180222 + 2 0 1 1 0.395946 15.078972 15.078972 -29.761997 + 2 0 0 2 -20.829519 -21.838245 -21.838245 22.846971 - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.344394 -1.422171 0.305050 -0.000471 0.001609 -0.002556 - 2 C 0.219165 -0.123513 0.097144 -0.009619 0.019411 -0.005165 - 3 H -2.865063 -2.222275 -1.523581 0.002255 0.001034 0.001527 - 4 H -3.837985 -0.112544 0.857685 -0.000427 -0.003076 -0.001687 - 5 H -2.261399 -2.955314 1.670088 -0.000354 0.003074 -0.002983 - 6 C 2.438746 -1.378784 0.603143 -0.006184 0.002830 -0.020047 - 7 H 2.440245 -2.970482 1.843192 -0.001612 0.017577 0.005397 - 8 H 4.169939 -0.305231 0.406485 -0.004125 0.002514 -0.002265 - 9 H 0.861921 -0.115856 -2.493064 0.021130 -0.045673 -0.015908 - 10 C 0.269602 2.454695 -0.794650 -0.004583 -0.002724 0.025161 - 11 H -1.287467 3.686380 -0.242772 0.005188 0.004615 0.018811 - 12 H 2.111891 3.345108 -0.759802 -0.001198 -0.001190 -0.000285 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.13 | - ---------------------------------------- - | WALL | 0.00 | 0.15 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -156.20335849514424 - neb: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -45218,9 +73180,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -45249,7 +73211,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -45261,315 +73223,697 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.344387 -1.422176 0.305030 -0.000470 0.001610 -0.002555 + 2 C 0.219180 -0.123546 0.097083 -0.009619 0.019407 -0.005168 + 3 H -2.865077 -2.222276 -1.523587 0.002257 0.001035 0.001528 + 4 H -3.837970 -0.112533 0.857688 -0.000428 -0.003077 -0.001686 + 5 H -2.261390 -2.955306 1.670081 -0.000354 0.003073 -0.002982 + 6 C 2.438750 -1.378757 0.603175 -0.006185 0.002827 -0.020051 + 7 H 2.440236 -2.970470 1.843176 -0.001613 0.017579 0.005401 + 8 H 4.169928 -0.305224 0.406486 -0.004126 0.002513 -0.002264 + 9 H 0.861908 -0.115870 -2.493003 0.021128 -0.045666 -0.015906 + 10 C 0.269592 2.454684 -0.794705 -0.004581 -0.002727 0.025162 + 11 H -1.287462 3.686386 -0.242708 0.005187 0.004615 0.018806 + 12 H 2.111894 3.345104 -0.759796 -0.001196 -0.001190 -0.000285 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.20335986366968 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 308.6 - Time prior to 1st pass: 308.6 + Time after variat. SCF: 54.0 + Time prior to 1st pass: 54.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.951D+05 #integrals = 8.904D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2701944646 -2.77D+02 6.74D-04 6.91D-04 309.3 - d= 0,ls=0.0,diis 2 -156.2703476995 -1.53D-04 1.78D-04 2.36D-05 309.6 - d= 0,ls=0.0,diis 3 -156.2703482292 -5.30D-07 8.47D-05 2.67D-05 309.9 - d= 0,ls=0.0,diis 4 -156.2703516306 -3.40D-06 1.79D-05 5.24D-07 310.2 - d= 0,ls=0.0,diis 5 -156.2703517126 -8.20D-08 3.66D-06 2.21D-08 310.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2703517163 -3.68D-09 7.94D-07 2.83D-09 310.8 - d= 0,ls=0.0,diis 7 -156.2703517166 -3.28D-10 5.57D-07 1.81D-10 311.1 + d= 0,ls=0.0,diis 1 -156.2701931472 -2.77D+02 6.75D-04 6.90D-04 54.0 + d= 0,ls=0.0,diis 2 -156.2703463817 -1.53D-04 1.80D-04 2.38D-05 54.1 + d= 0,ls=0.0,diis 3 -156.2703468518 -4.70D-07 8.58D-05 2.73D-05 54.1 + d= 0,ls=0.0,diis 4 -156.2703503424 -3.49D-06 1.74D-05 5.17D-07 54.1 + d= 0,ls=0.0,diis 5 -156.2703504226 -8.02D-08 4.01D-06 2.37D-08 54.2 - Total DFT energy = -156.270351716593 - One electron energy = -447.560737191219 - Coulomb energy = 195.006025165490 - Exchange-Corr. energy = -24.556760422308 - Nuclear repulsion energy = 120.841120731445 + Total DFT energy = -156.270350422619 + One electron energy = -447.560683861841 + Coulomb energy = 195.005852178448 + Exchange-Corr. energy = -24.556741818331 + Nuclear repulsion energy = 120.841223079104 - Numeric. integr. density = 32.000031981882 + Numeric. integr. density = 32.000031986775 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008459D+01 + Vector 1 Occ=2.000000D+00 E=-1.013728D+01 + MO Center= 1.3D-01, -9.8D-02, 1.3D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985292 2 C s 11 0.112632 2 C s + 15 -0.102058 2 C s 40 -0.039731 10 C s + 30 0.032434 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.013224D+01 + MO Center= 1.7D-01, 1.2D+00, -5.2D-01, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985148 10 C s 41 0.110199 10 C s + 45 -0.083282 10 C s 10 0.039760 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011817D+01 + MO Center= -1.2D+00, -7.7D-01, 1.7D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985953 1 C s 2 0.112556 1 C s + 6 -0.094858 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008458D+01 MO Center= 1.3D+00, -7.1D-01, 4.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985484 6 C s + 25 0.985485 6 C s 26 0.107202 6 C s + 30 -0.082737 6 C s - Vector 5 Occ=2.000000D+00 E=-8.286430D-01 + Vector 5 Occ=2.000000D+00 E=-8.286484D-01 MO Center= 1.3D-01, -3.8D-03, -4.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.392314 2 C s 45 0.230507 10 C s - 6 0.189583 1 C s 10 -0.169018 2 C s - 11 0.165916 2 C s 30 0.152675 6 C s + 15 0.392314 2 C s 45 0.230513 10 C s + 6 0.189590 1 C s 10 -0.169018 2 C s + 11 0.165917 2 C s 30 0.152662 6 C s + 40 -0.106803 10 C s 41 0.106053 10 C s + 26 0.101174 6 C s 25 -0.091940 6 C s - Vector 6 Occ=2.000000D+00 E=-6.986361D-01 + Vector 6 Occ=2.000000D+00 E=-6.986424D-01 MO Center= -7.4D-01, -3.9D-01, 6.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562149 1 C s 45 -0.274727 10 C s - 1 -0.184257 1 C s 2 0.174444 1 C s + 6 0.562147 1 C s 45 -0.274753 10 C s + 1 -0.184256 1 C s 2 0.174443 1 C s + 12 -0.134759 2 C px 30 -0.111657 6 C s + 23 0.110354 5 H s 19 0.105709 3 H s + 21 0.105733 4 H s 40 0.093439 10 C s - Vector 7 Occ=2.000000D+00 E=-6.702127D-01 + Vector 7 Occ=2.000000D+00 E=-6.702145D-01 MO Center= 6.3D-01, 2.5D-02, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.414592 6 C s 45 -0.396838 10 C s - 26 0.169682 6 C s 25 -0.164091 6 C s + 30 0.414586 6 C s 45 -0.396824 10 C s + 26 0.169685 6 C s 25 -0.164093 6 C s + 13 -0.148954 2 C py 12 0.134145 2 C px + 40 0.132678 10 C s 41 -0.129787 10 C s + 34 0.106027 7 H s 49 -0.088329 11 H s - Vector 8 Occ=2.000000D+00 E=-5.238903D-01 + Vector 8 Occ=2.000000D+00 E=-5.238931D-01 MO Center= 3.1D-01, 2.2D-01, 1.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.467175 2 C s 45 -0.286253 10 C s - 30 -0.266627 6 C s 43 -0.202940 10 C py - 6 -0.178394 1 C s + 15 0.467166 2 C s 45 -0.286254 10 C s + 30 -0.266624 6 C s 43 -0.202951 10 C py + 6 -0.178396 1 C s 3 0.136508 1 C px + 27 -0.136793 6 C px 51 -0.126679 12 H s + 10 -0.114251 2 C s 49 -0.110763 11 H s - Vector 9 Occ=2.000000D+00 E=-4.703850D-01 + Vector 9 Occ=2.000000D+00 E=-4.703896D-01 MO Center= -5.2D-02, 6.3D-02, -9.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.159958 1 C px 43 0.150700 10 C py + 3 0.159964 1 C px 43 0.150699 10 C py + 49 0.144651 11 H s 14 0.141614 2 C pz + 42 -0.137419 10 C px 19 -0.123999 3 H s + 27 -0.120380 6 C px 6 -0.119683 1 C s + 12 -0.119500 2 C px 15 0.119557 2 C s - Vector 10 Occ=2.000000D+00 E=-4.477972D-01 + Vector 10 Occ=2.000000D+00 E=-4.477997D-01 MO Center= 2.2D-01, -1.6D-01, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.203831 1 C py 27 0.204646 6 C px - 30 0.193190 6 C s 42 -0.184305 10 C px - 12 -0.166590 2 C px + 4 0.203836 1 C py 27 0.204645 6 C px + 30 0.193215 6 C s 42 -0.184303 10 C px + 12 -0.166573 2 C px 8 0.142032 1 C py + 51 -0.140386 12 H s 23 -0.139051 5 H s + 16 -0.135548 2 C px 46 -0.130336 10 C px - Vector 11 Occ=2.000000D+00 E=-4.286632D-01 + Vector 11 Occ=2.000000D+00 E=-4.286671D-01 MO Center= -2.9D-01, -4.4D-01, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.205415 6 C py 5 0.196376 1 C pz - 21 0.159893 4 H s 9 0.153912 1 C pz + 28 0.205413 6 C py 5 0.196379 1 C pz + 21 0.159896 4 H s 9 0.153917 1 C pz + 22 0.136199 4 H s 32 0.136868 6 C py + 34 -0.133121 7 H s 3 -0.129910 1 C px + 4 0.127040 1 C py 19 -0.122557 3 H s - Vector 12 Occ=2.000000D+00 E=-3.887899D-01 + Vector 12 Occ=2.000000D+00 E=-3.887947D-01 MO Center= -4.0D-01, -3.7D-01, -6.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.270042 1 C pz 9 0.218132 1 C pz - 19 -0.180517 3 H s 20 -0.168524 3 H s - 28 -0.152679 6 C py + 5 0.270045 1 C pz 9 0.218134 1 C pz + 19 -0.180519 3 H s 20 -0.168522 3 H s + 28 -0.152682 6 C py 43 -0.149043 10 C py + 23 0.139755 5 H s 24 0.135625 5 H s + 47 -0.134414 10 C py 12 -0.123500 2 C px - Vector 13 Occ=2.000000D+00 E=-3.728275D-01 + Vector 13 Occ=2.000000D+00 E=-3.728303D-01 MO Center= -1.4D-01, -2.9D-01, 2.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.226043 1 C py 8 0.183966 1 C py - 27 -0.181914 6 C px 42 0.174655 10 C px - 21 0.169543 4 H s 22 0.163269 4 H s - 23 -0.162847 5 H s 36 -0.154442 8 H s + 4 0.226056 1 C py 8 0.183975 1 C py + 27 -0.181904 6 C px 42 0.174671 10 C px + 21 0.169532 4 H s 22 0.163257 4 H s + 23 -0.162852 5 H s 36 -0.154435 8 H s + 3 -0.149140 1 C px 37 -0.149016 8 H s - Vector 14 Occ=2.000000D+00 E=-3.522521D-01 + Vector 14 Occ=2.000000D+00 E=-3.522571D-01 MO Center= 9.2D-02, 1.7D-01, -1.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.245336 2 C px 3 0.235081 1 C px - 42 0.209387 10 C px 52 0.195198 12 H s - 7 0.184072 1 C px 51 0.170278 12 H s - 27 0.168924 6 C px 46 0.165826 10 C px - 16 -0.156618 2 C px + 12 -0.245340 2 C px 3 0.235089 1 C px + 42 0.209376 10 C px 52 0.195186 12 H s + 7 0.184077 1 C px 51 0.170267 12 H s + 27 0.168946 6 C px 46 0.165820 10 C px + 16 -0.156624 2 C px 37 0.148191 8 H s - Vector 15 Occ=2.000000D+00 E=-3.272666D-01 + Vector 15 Occ=2.000000D+00 E=-3.272684D-01 MO Center= 1.5D-01, 1.9D-01, -1.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.275112 2 C py 44 0.226647 10 C pz - 17 0.207314 2 C py 48 0.192533 10 C pz - 39 -0.188284 9 H s 29 0.173635 6 C pz - 43 -0.163758 10 C py 33 0.150658 6 C pz + 13 0.275113 2 C py 44 0.226644 10 C pz + 17 0.207314 2 C py 48 0.192531 10 C pz + 39 -0.188282 9 H s 29 0.173637 6 C pz + 43 -0.163765 10 C py 33 0.150657 6 C pz + 50 -0.144541 11 H s 35 0.128192 7 H s - Vector 16 Occ=2.000000D+00 E=-2.034319D-01 + Vector 16 Occ=2.000000D+00 E=-2.034324D-01 MO Center= 6.8D-01, -1.5D-01, -4.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.334647 6 C pz 18 0.306777 2 C pz - 29 0.286893 6 C pz 48 -0.262250 10 C pz - 14 0.254583 2 C pz 44 -0.230208 10 C pz - 32 0.216341 6 C py 39 0.216202 9 H s - 28 0.194697 6 C py + 33 0.334638 6 C pz 18 0.306788 2 C pz + 29 0.286887 6 C pz 48 -0.262252 10 C pz + 14 0.254590 2 C pz 44 -0.230209 10 C pz + 32 0.216339 6 C py 39 0.216197 9 H s + 28 0.194697 6 C py 45 0.117042 10 C s - Vector 17 Occ=0.000000D+00 E= 3.394655D-02 + Vector 17 Occ=0.000000D+00 E= 3.394983D-02 MO Center= 3.4D-01, -3.0D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.749365 9 H s 18 0.640236 2 C pz - 20 0.485531 3 H s 33 -0.448317 6 C pz - 14 0.343574 2 C pz 6 -0.247980 1 C s - 32 -0.246915 6 C py 29 -0.198334 6 C pz - 9 0.184578 1 C pz 45 -0.183168 10 C s + 39 0.749559 9 H s 18 0.640198 2 C pz + 20 0.485553 3 H s 33 -0.448271 6 C pz + 14 0.343546 2 C pz 6 -0.248022 1 C s + 32 -0.246883 6 C py 29 -0.198299 6 C pz + 9 0.184591 1 C pz 45 -0.183354 10 C s - Vector 18 Occ=0.000000D+00 E= 4.001703D-02 + Vector 18 Occ=0.000000D+00 E= 4.000952D-02 MO Center= 2.3D-01, 5.2D-01, -7.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.866874 10 C s 39 0.845392 9 H s - 48 0.524601 10 C pz 50 0.455411 11 H s - 30 -0.269978 6 C s 33 0.264636 6 C pz - 44 0.257822 10 C pz 22 0.235236 4 H s - 6 -0.193843 1 C s 18 -0.191922 2 C pz + 45 -0.866832 10 C s 39 0.845227 9 H s + 48 0.524549 10 C pz 50 0.455411 11 H s + 30 -0.269976 6 C s 33 0.264752 6 C pz + 44 0.257805 10 C pz 22 0.235239 4 H s + 6 -0.193781 1 C s 18 -0.192053 2 C pz - Vector 19 Occ=0.000000D+00 E= 1.333780D-01 - MO Center= 1.2D-02, -1.7D-01, 2.0D-01, r^2= 6.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.333766D-01 + MO Center= 1.1D-02, -1.7D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.395272 1 C s 24 -0.915977 5 H s - 52 -0.862418 12 H s 37 -0.702620 8 H s - 22 -0.655029 4 H s 30 0.616003 6 C s - 45 0.548561 10 C s 47 0.483408 10 C py - 31 0.480978 6 C px 20 -0.469270 3 H s + 6 1.395311 1 C s 24 -0.915981 5 H s + 52 -0.862452 12 H s 37 -0.702560 8 H s + 22 -0.655086 4 H s 30 0.615924 6 C s + 45 0.548597 10 C s 47 0.483413 10 C py + 31 0.480948 6 C px 20 -0.469270 3 H s - Vector 20 Occ=0.000000D+00 E= 1.616318D-01 + Vector 20 Occ=0.000000D+00 E= 1.616272D-01 MO Center= -4.3D-01, 8.5D-01, -8.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.172003 11 H s 22 0.906241 4 H s - 46 0.881685 10 C px 52 -0.789966 12 H s - 7 0.658615 1 C px 39 -0.471522 9 H s - 47 -0.397882 10 C py 48 -0.386429 10 C pz - 8 -0.332977 1 C py 24 -0.321194 5 H s + 50 1.171967 11 H s 22 0.906418 4 H s + 46 0.881650 10 C px 52 -0.789926 12 H s + 7 0.658603 1 C px 39 -0.471534 9 H s + 47 -0.397935 10 C py 48 -0.386412 10 C pz + 8 -0.333174 1 C py 24 -0.321389 5 H s - Vector 21 Occ=0.000000D+00 E= 1.696070D-01 + Vector 21 Occ=0.000000D+00 E= 1.696062D-01 MO Center= -9.8D-02, -7.3D-01, 5.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.017096 5 H s 8 0.932239 1 C py - 35 0.901328 7 H s 22 -0.818430 4 H s - 37 -0.804041 8 H s 32 0.624274 6 C py - 33 -0.382273 6 C pz 47 0.275410 10 C py - 31 0.262530 6 C px 4 0.255391 1 C py + 24 1.017056 5 H s 8 0.932193 1 C py + 35 0.901359 7 H s 22 -0.818275 4 H s + 37 -0.804022 8 H s 32 0.624253 6 C py + 33 -0.382291 6 C pz 47 0.275296 10 C py + 31 0.262533 6 C px 4 0.255383 1 C py - Vector 22 Occ=0.000000D+00 E= 1.801048D-01 + Vector 22 Occ=0.000000D+00 E= 1.801011D-01 MO Center= -6.4D-01, 6.0D-02, -2.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.697512 1 C s 20 -1.115973 3 H s - 45 -1.009226 10 C s 50 0.900571 11 H s - 22 -0.715384 4 H s 52 0.647217 12 H s - 47 -0.519819 10 C py 24 -0.472414 5 H s - 30 -0.461164 6 C s 37 0.462839 8 H s + 6 1.697437 1 C s 20 -1.115905 3 H s + 45 -1.009372 10 C s 50 0.900664 11 H s + 22 -0.715338 4 H s 52 0.647340 12 H s + 47 -0.519875 10 C py 24 -0.472442 5 H s + 30 -0.460991 6 C s 37 0.462784 8 H s - Vector 23 Occ=0.000000D+00 E= 2.015850D-01 + Vector 23 Occ=0.000000D+00 E= 2.015854D-01 MO Center= 8.0D-01, 2.0D-01, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.485807 10 C s 30 1.428328 6 C s - 52 0.961467 12 H s 35 -0.931936 7 H s - 37 -0.923617 8 H s 50 0.711582 11 H s - 20 0.595305 3 H s 15 0.572734 2 C s - 9 0.441922 1 C pz 6 -0.388730 1 C s + 45 -1.485723 10 C s 30 1.427987 6 C s + 52 0.961333 12 H s 35 -0.931737 7 H s + 37 -0.923490 8 H s 50 0.711525 11 H s + 20 0.595888 3 H s 15 0.573036 2 C s + 9 0.442409 1 C pz 6 -0.388821 1 C s - Vector 24 Occ=0.000000D+00 E= 2.089272D-01 + Vector 24 Occ=0.000000D+00 E= 2.089264D-01 MO Center= -7.2D-01, -8.5D-01, 3.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.284776 3 H s 9 1.173375 1 C pz - 30 -1.121973 6 C s 22 -0.828741 4 H s - 24 -0.819572 5 H s 35 0.610993 7 H s - 37 0.572233 8 H s 15 0.437628 2 C s - 18 -0.337346 2 C pz 39 -0.325774 9 H s + 20 1.284550 3 H s 9 1.173184 1 C pz + 30 -1.122543 6 C s 22 -0.828670 4 H s + 24 -0.819488 5 H s 35 0.611316 7 H s + 37 0.572648 8 H s 15 0.437369 2 C s + 18 -0.337218 2 C pz 39 -0.325740 9 H s - Vector 25 Occ=0.000000D+00 E= 2.416052D-01 + Vector 25 Occ=0.000000D+00 E= 2.416043D-01 MO Center= 2.2D-01, -2.5D-01, 3.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.058208 7 H s 24 -0.944207 5 H s - 52 0.845630 12 H s 46 -0.795889 10 C px - 22 0.759442 4 H s 50 -0.741029 11 H s - 37 -0.727154 8 H s 8 -0.647098 1 C py - 32 0.612268 6 C py 7 0.591267 1 C px + 35 1.058236 7 H s 24 -0.944225 5 H s + 52 0.845612 12 H s 46 -0.795888 10 C px + 22 0.759358 4 H s 50 -0.741005 11 H s + 37 -0.727150 8 H s 8 -0.646993 1 C py + 32 0.612273 6 C py 7 0.591371 1 C px - Vector 26 Occ=0.000000D+00 E= 2.570496D-01 + Vector 26 Occ=0.000000D+00 E= 2.570450D-01 MO Center= -4.1D-01, -1.7D-01, 8.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.888765 2 C s 6 -1.229128 1 C s - 7 -1.054506 1 C px 47 0.866398 10 C py - 45 -0.859295 10 C s 30 -0.752037 6 C s - 16 -0.739731 2 C px 8 -0.647327 1 C py - 35 0.476759 7 H s 31 0.465844 6 C px + 15 2.888730 2 C s 6 -1.229044 1 C s + 7 -1.054435 1 C px 47 0.866459 10 C py + 45 -0.859349 10 C s 30 -0.752103 6 C s + 16 -0.739712 2 C px 8 -0.647374 1 C py + 35 0.476883 7 H s 31 0.465796 6 C px - Vector 27 Occ=0.000000D+00 E= 3.489499D-01 - MO Center= 3.8D-01, 1.0D-01, -6.6D-03, r^2= 4.6D+00 + Vector 27 Occ=0.000000D+00 E= 3.489488D-01 + MO Center= 3.8D-01, 1.0D-01, -6.5D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.794309 2 C py 45 -1.532267 10 C s - 16 1.494804 2 C px 47 1.448206 10 C py - 32 -1.333116 6 C py 7 1.166496 1 C px - 37 1.127640 8 H s 6 1.050229 1 C s - 35 -1.009609 7 H s 15 0.948697 2 C s + 17 1.794329 2 C py 45 -1.532209 10 C s + 16 1.494748 2 C px 47 1.448169 10 C py + 32 -1.333138 6 C py 7 1.166513 1 C px + 37 1.127712 8 H s 6 1.050237 1 C s + 35 -1.009689 7 H s 15 0.948536 2 C s - Vector 28 Occ=0.000000D+00 E= 4.185977D-01 + Vector 28 Occ=0.000000D+00 E= 4.186030D-01 MO Center= 1.0D+00, -5.3D-01, 3.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.841646 6 C s 16 -2.513324 2 C px - 31 -2.421763 6 C px 15 -2.105451 2 C s - 17 1.571458 2 C py 32 1.111305 6 C py - 8 -0.840514 1 C py 46 0.818252 10 C px - 18 -0.763148 2 C pz 52 -0.689407 12 H s + 30 2.841708 6 C s 16 -2.513378 2 C px + 31 -2.421793 6 C px 15 -2.105577 2 C s + 17 1.571389 2 C py 32 1.111328 6 C py + 8 -0.840516 1 C py 46 0.818246 10 C px + 18 -0.763169 2 C pz 52 -0.689394 12 H s - Vector 29 Occ=0.000000D+00 E= 6.478912D-01 + Vector 29 Occ=0.000000D+00 E= 6.478873D-01 MO Center= -4.8D-01, 7.3D-02, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.564874 1 C py 46 -0.472228 10 C px - 4 -0.457062 1 C py 47 -0.431772 10 C py - 42 0.415189 10 C px 23 0.371321 5 H s - 9 -0.365913 1 C pz 27 -0.331630 6 C px - 43 0.325408 10 C py 21 -0.305059 4 H s + 8 0.564889 1 C py 46 -0.472261 10 C px + 4 -0.457073 1 C py 47 -0.431772 10 C py + 42 0.415213 10 C px 23 0.371316 5 H s + 9 -0.365946 1 C pz 27 -0.331596 6 C px + 43 0.325409 10 C py 21 -0.305042 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.755677D-01 + MO Center= -4.7D-01, -5.5D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.982976 1 C px 3 -0.690303 1 C px + 16 0.618212 2 C px 46 -0.496283 10 C px + 32 -0.469734 6 C py 15 -0.414279 2 C s + 6 0.399174 1 C s 9 -0.371412 1 C pz + 31 -0.363038 6 C px 27 0.306492 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.205338D-01 + MO Center= -1.2D-01, -3.9D-02, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.654938 1 C py 16 0.567455 2 C px + 15 -0.561563 2 C s 7 0.557078 1 C px + 47 -0.494125 10 C py 48 0.490477 10 C pz + 44 -0.462980 10 C pz 9 0.399813 1 C pz + 14 -0.395432 2 C pz 43 0.365301 10 C py + + Vector 32 Occ=0.000000D+00 E= 7.377204D-01 + MO Center= -6.6D-02, 2.6D-01, -1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.751323 10 C py 9 0.652387 1 C pz + 44 0.489941 10 C pz 48 -0.447714 10 C pz + 43 -0.411294 10 C py 16 -0.406185 2 C px + 17 0.376706 2 C py 5 -0.366411 1 C pz + 14 -0.354494 2 C pz 39 0.354981 9 H s + + Vector 33 Occ=0.000000D+00 E= 7.873414D-01 + MO Center= 8.6D-01, -1.9D-01, -3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.115132 2 C pz 33 -0.913741 6 C pz + 29 0.664711 6 C pz 39 0.659822 9 H s + 38 -0.590592 9 H s 14 -0.467108 2 C pz + 31 0.400112 6 C px 9 -0.393728 1 C pz + 45 0.313999 10 C s 47 -0.298112 10 C py + + Vector 34 Occ=0.000000D+00 E= 7.935052D-01 + MO Center= 2.3D-01, -2.2D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.922489 1 C pz 16 -0.732743 2 C px + 30 0.584215 6 C s 18 -0.548312 2 C pz + 32 -0.536048 6 C py 28 0.515376 6 C py + 29 0.455690 6 C pz 5 -0.388392 1 C pz + 17 0.387092 2 C py 19 0.352899 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.041673D-01 + MO Center= 3.1D-01, 8.0D-01, -1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.995866 10 C py 48 0.976404 10 C pz + 44 -0.742372 10 C pz 39 0.715811 9 H s + 30 0.627744 6 C s 16 -0.519728 2 C px + 17 0.491603 2 C py 8 -0.484432 1 C py + 43 -0.419415 10 C py 33 0.329029 6 C pz + + Vector 36 Occ=0.000000D+00 E= 8.523251D-01 + MO Center= 2.2D-01, -2.9D-01, 3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.080794 2 C py 47 0.875976 10 C py + 18 -0.766613 2 C pz 7 0.608980 1 C px + 13 -0.601579 2 C py 34 0.522920 7 H s + 45 -0.455636 10 C s 14 0.422362 2 C pz + 8 0.389671 1 C py 16 0.388049 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.662255D-01 + MO Center= 5.7D-01, -3.6D-01, 2.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.821614 2 C px 7 0.705070 1 C px + 12 -0.688985 2 C px 36 -0.573383 8 H s + 31 0.522339 6 C px 27 -0.417642 6 C px + 39 -0.372810 9 H s 48 -0.360254 10 C pz + 34 -0.355751 7 H s 17 0.350382 2 C py + + Vector 38 Occ=0.000000D+00 E= 9.112750D-01 + MO Center= -3.8D-01, -6.7D-02, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.563200 2 C py 8 -1.313360 1 C py + 30 0.909471 6 C s 16 -0.769234 2 C px + 22 0.736558 4 H s 50 0.685960 11 H s + 45 -0.676618 10 C s 48 -0.679556 10 C pz + 7 0.665534 1 C px 39 -0.629223 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.720231D-01 + MO Center= 4.2D-01, 4.7D-01, -3.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.504545 2 C px 46 -1.352988 10 C px + 52 0.980314 12 H s 6 0.864953 1 C s + 30 -0.847163 6 C s 32 -0.709208 6 C py + 37 0.656845 8 H s 39 -0.612541 9 H s + 50 -0.596184 11 H s 42 0.585829 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.902874D-01 + MO Center= -5.9D-01, -4.0D-01, -1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.180699 1 C pz 24 -0.887646 5 H s + 20 0.859246 3 H s 17 0.854164 2 C py + 8 -0.820308 1 C py 45 -0.723720 10 C s + 46 -0.713186 10 C px 7 0.663630 1 C px + 5 -0.630335 1 C pz 18 -0.615260 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.018486D+00 + MO Center= -2.3D-01, 4.7D-01, -3.7D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.015206 11 H s 46 0.904446 10 C px + 49 -0.700429 11 H s 18 -0.675661 2 C pz + 32 0.644422 6 C py 17 -0.613673 2 C py + 16 -0.543805 2 C px 20 0.496362 3 H s + 6 -0.491504 1 C s 52 -0.479452 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.059531D+00 + MO Center= -5.1D-01, -4.3D-01, 1.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.128134 4 H s 32 1.101654 6 C py + 35 0.920520 7 H s 37 -0.810087 8 H s + 20 -0.755457 3 H s 8 -0.699162 1 C py + 21 -0.631543 4 H s 46 -0.612345 10 C px + 50 -0.607330 11 H s 19 0.541902 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.074880D+00 + MO Center= 4.1D-01, -6.0D-01, 2.0D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.113527 8 H s 35 -0.913153 7 H s + 20 -0.876065 3 H s 32 -0.744540 6 C py + 31 -0.699994 6 C px 33 0.616522 6 C pz + 19 0.602053 3 H s 39 0.523164 9 H s + 36 -0.503324 8 H s 52 -0.482918 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.091445D+00 + MO Center= -7.9D-01, -7.0D-01, 3.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.919203 5 H s 24 -0.745940 5 H s + 46 0.714132 10 C px 32 -0.677531 6 C py + 21 -0.585856 4 H s 31 -0.540197 6 C px + 17 -0.445574 2 C py 22 0.440462 4 H s + 37 0.427294 8 H s 45 0.388707 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.128341D+00 + MO Center= -7.8D-01, 2.0D-01, -5.9D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.208767 2 C py 47 0.965739 10 C py + 24 0.929681 5 H s 46 0.773018 10 C px + 52 -0.747299 12 H s 50 -0.700273 11 H s + 49 0.691626 11 H s 30 0.668847 6 C s + 6 -0.612267 1 C s 16 -0.614901 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.138576D+00 + MO Center= 8.2D-01, 9.4D-02, 1.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042387 6 C px 35 -0.952413 7 H s + 17 -0.922389 2 C py 47 -0.893046 10 C py + 52 0.819136 12 H s 37 -0.780020 8 H s + 51 -0.730849 12 H s 32 -0.639585 6 C py + 24 0.590563 5 H s 33 0.515677 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.178865D+00 + MO Center= 2.1D-01, 3.1D-01, -5.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.011745 2 C px 30 -1.811141 6 C s + 31 1.117047 6 C px 15 0.901381 2 C s + 6 0.875611 1 C s 46 -0.867607 10 C px + 17 -0.798392 2 C py 18 0.700372 2 C pz + 12 -0.683801 2 C px 45 0.680652 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.468992D+00 + MO Center= 3.8D-01, -4.8D-01, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.049350 2 C px 17 1.735504 2 C py + 30 -1.727785 6 C s 45 -1.666889 10 C s + 32 -1.433587 6 C py 31 -0.851909 6 C px + 26 0.840743 6 C s 37 0.821405 8 H s + 7 0.780209 1 C px 11 0.738015 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.505336D+00 + MO Center= 8.2D-01, -5.6D-01, 3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.496402 2 C py 30 2.401531 6 C s + 6 1.549698 1 C s 45 -1.438522 10 C s + 18 -1.401251 2 C pz 32 -1.382507 6 C py + 26 -1.180913 6 C s 31 -1.144638 6 C px + 35 -1.035986 7 H s 33 0.924486 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.726488D+00 + MO Center= 1.9D-01, 6.8D-01, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.580666 10 C s 15 -1.950424 2 C s + 6 1.895765 1 C s 41 -1.690977 10 C s + 30 -0.994177 6 C s 17 -0.837347 2 C py + 16 0.747115 2 C px 2 -0.739553 1 C s + 52 -0.676364 12 H s 48 0.622146 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.840945D+00 + MO Center= 1.3D-01, -2.5D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.428274 2 C s 30 -3.397307 6 C s + 6 2.687466 1 C s 45 -2.266318 10 C s + 16 2.204967 2 C px 11 -1.222198 2 C s + 2 -1.140102 1 C s 32 -1.133501 6 C py + 26 1.011891 6 C s 17 0.905379 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.076705D+00 + MO Center= -4.3D-01, -2.9D-01, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.038843 1 C s 15 -3.727045 2 C s + 30 1.653265 6 C s 2 -1.455924 1 C s + 11 1.364491 2 C s 17 1.192381 2 C py + 45 -1.070362 10 C s 7 0.858754 1 C px + 41 0.783545 10 C s 31 -0.652213 6 C px center of mass -------------- - x = 0.12830403 y = -0.17592080 z = 0.07205002 + x = 0.12830658 y = -0.17592161 z = 0.07204643 moments of inertia (a.u.) ------------------ - 194.569395589224 -18.553592199715 -10.651167772120 - -18.553592199715 232.748510587210 57.948475127494 - -10.651167772120 57.948475127494 350.275092116643 + 194.569458537833 -18.553615199337 -10.652307052715 + -18.553615199337 232.748297583972 57.948594687074 + -10.652307052715 57.948594687074 350.274217295582 Multipole analysis of the density --------------------------------- @@ -45578,72 +73922,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.256048 -1.741011 -1.741011 3.225975 - 1 0 1 0 0.045831 2.840068 2.840068 -5.634306 - 1 0 0 1 -0.027705 -0.924115 -0.924115 1.820525 + 1 1 0 0 -0.255928 -1.740984 -1.740984 3.226040 + 1 0 1 0 0.045710 2.840018 2.840018 -5.634327 + 1 0 0 1 -0.027678 -0.924056 -0.924056 1.820433 - 2 2 0 0 -19.485931 -72.814040 -72.814040 126.142150 - 2 1 1 0 0.633180 -5.952382 -5.952382 12.537944 - 2 1 0 1 -0.333802 -3.187270 -3.187270 6.040738 - 2 0 2 0 -19.639824 -60.904643 -60.904643 102.169462 - 2 0 1 1 0.251505 17.945808 17.945808 -35.640110 - 2 0 0 2 -21.207222 -24.730427 -24.730427 28.253632 + 2 2 0 0 -19.485530 -72.813656 -72.813656 126.141783 + 2 1 1 0 0.633032 -5.952461 -5.952461 12.537954 + 2 1 0 1 -0.333766 -3.187544 -3.187544 6.041321 + 2 0 2 0 -19.639633 -60.904451 -60.904451 102.169269 + 2 0 1 1 0.251581 17.945812 17.945812 -35.640043 + 2 0 0 2 -21.207143 -24.730455 -24.730455 28.253766 - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.322551 -1.452755 0.328927 -0.001303 0.001719 -0.006746 - 2 C 0.244394 -0.188241 0.255266 -0.006413 0.016644 -0.038236 - 3 H -2.865645 -2.189343 -1.531759 -0.001915 -0.001259 0.001339 - 4 H -3.807391 -0.145824 0.917852 0.000612 -0.002112 -0.002192 - 5 H -2.251246 -3.027014 1.639471 0.002701 0.005898 -0.003644 - 6 C 2.423148 -1.350515 0.770651 -0.001004 -0.001833 -0.025058 - 7 H 2.436102 -3.003934 1.921607 -0.004386 0.018687 0.003064 - 8 H 4.177042 -0.319165 0.512854 -0.002798 0.003122 -0.002363 - 9 H 0.639943 0.397400 -2.678421 0.026546 -0.087700 0.005126 - 10 C 0.317163 2.288648 -0.984523 -0.011317 0.025747 0.038102 - 11 H -1.209664 3.606721 -0.338039 -0.001244 0.015928 0.030294 - 12 H 2.133907 3.264036 -0.844967 0.000521 0.005158 0.000314 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -156.27035171659259 - neb: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -45658,9 +73948,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -45689,7 +73979,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -45701,312 +73991,698 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.322541 -1.452759 0.328916 -0.001302 0.001719 -0.006743 + 2 C 0.244403 -0.188256 0.255243 -0.006413 0.016640 -0.038237 + 3 H -2.865655 -2.189342 -1.531769 -0.001915 -0.001259 0.001338 + 4 H -3.807377 -0.145818 0.917856 0.000612 -0.002113 -0.002192 + 5 H -2.251238 -3.027012 1.639463 0.002701 0.005899 -0.003644 + 6 C 2.423151 -1.350502 0.770674 -0.001005 -0.001832 -0.025056 + 7 H 2.436094 -3.003932 1.921597 -0.004387 0.018688 0.003065 + 8 H 4.177036 -0.319156 0.512862 -0.002798 0.003122 -0.002363 + 9 H 0.639926 0.397394 -2.678415 0.026546 -0.087697 0.005127 + 10 C 0.317155 2.288649 -0.984531 -0.011317 0.025749 0.038100 + 11 H -1.209660 3.606723 -0.338001 -0.001243 0.015927 0.030292 + 12 H 2.133909 3.264024 -0.844977 0.000522 0.005158 0.000314 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.27035042261940 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 311.8 - Time prior to 1st pass: 311.8 + Time after variat. SCF: 54.4 + Time prior to 1st pass: 54.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.936D+05 #integrals = 8.883D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3349408889 -2.77D+02 5.86D-04 6.33D-04 312.4 - d= 0,ls=0.0,diis 2 -156.3350655684 -1.25D-04 1.86D-04 3.80D-05 312.7 - d= 0,ls=0.0,diis 3 -156.3350664976 -9.29D-07 8.39D-05 3.60D-05 313.0 - d= 0,ls=0.0,diis 4 -156.3350710072 -4.51D-06 9.57D-06 1.93D-07 313.3 - d= 0,ls=0.0,diis 5 -156.3350710289 -2.17D-08 4.65D-06 6.06D-08 313.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3350710359 -6.99D-09 1.68D-06 1.01D-08 313.9 - d= 0,ls=0.0,diis 7 -156.3350710373 -1.41D-09 3.27D-07 6.88D-11 314.2 + d= 0,ls=0.0,diis 1 -156.3349404932 -2.77D+02 5.87D-04 6.33D-04 54.5 + d= 0,ls=0.0,diis 2 -156.3350651830 -1.25D-04 1.85D-04 3.81D-05 54.5 + d= 0,ls=0.0,diis 3 -156.3350661307 -9.48D-07 8.32D-05 3.60D-05 54.6 + d= 0,ls=0.0,diis 4 -156.3350706274 -4.50D-06 8.81D-06 1.49D-07 54.6 + d= 0,ls=0.0,diis 5 -156.3350706510 -2.37D-08 2.57D-06 9.14D-09 54.6 - Total DFT energy = -156.335071037286 - One electron energy = -447.547523929007 - Coulomb energy = 195.044276424479 - Exchange-Corr. energy = -24.602622576353 - Nuclear repulsion energy = 120.770799043594 + Total DFT energy = -156.335070651013 + One electron energy = -447.547495260628 + Coulomb energy = 195.044299489161 + Exchange-Corr. energy = -24.602627586723 + Nuclear repulsion energy = 120.770752707178 - Numeric. integr. density = 31.999971062610 + Numeric. integr. density = 31.999971058914 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009156D+01 + Vector 1 Occ=2.000000D+00 E=-1.012669D+01 + MO Center= 1.4D-01, -1.2D-01, 1.6D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985196 2 C s 11 0.111055 2 C s + 15 -0.098329 2 C s 30 0.033442 6 C s + 1 -0.031616 1 C s 40 -0.027121 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011772D+01 + MO Center= 1.7D-01, 1.1D+00, -5.8D-01, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981954 10 C s 41 0.111858 10 C s + 45 -0.091715 10 C s 1 -0.089845 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011468D+01 + MO Center= -1.2D+00, -7.8D-01, 1.8D-01, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981738 1 C s 2 0.111894 1 C s + 6 -0.093759 1 C s 40 0.088299 10 C s + 10 0.033521 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009154D+01 MO Center= 1.3D+00, -7.0D-01, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985370 6 C s + 25 0.985371 6 C s 26 0.106937 6 C s + 30 -0.082470 6 C s 15 0.025615 2 C s - Vector 5 Occ=2.000000D+00 E=-8.179823D-01 + Vector 5 Occ=2.000000D+00 E=-8.179825D-01 MO Center= 1.3D-01, -4.0D-02, -4.2D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.350054 2 C s 45 0.254688 10 C s - 6 0.205275 1 C s 30 0.175955 6 C s - 11 0.168072 2 C s 10 -0.164548 2 C s + 15 0.350056 2 C s 45 0.254695 10 C s + 6 0.205279 1 C s 30 0.175942 6 C s + 11 0.168073 2 C s 10 -0.164548 2 C s + 40 -0.108266 10 C s 26 0.106909 6 C s + 41 0.106202 10 C s 25 -0.096478 6 C s - Vector 6 Occ=2.000000D+00 E=-6.949812D-01 + Vector 6 Occ=2.000000D+00 E=-6.949821D-01 MO Center= -6.8D-01, -2.9D-01, 6.3D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548242 1 C s 45 -0.337470 10 C s - 1 -0.178751 1 C s 2 0.168843 1 C s + 6 0.548229 1 C s 45 -0.337509 10 C s + 1 -0.178746 1 C s 2 0.168839 1 C s + 12 -0.121043 2 C px 40 0.110397 10 C s + 23 0.107879 5 H s 41 -0.103345 10 C s + 21 0.102012 4 H s 19 0.101460 3 H s - Vector 7 Occ=2.000000D+00 E=-6.758766D-01 - MO Center= 6.1D-01, -4.7D-02, 1.1D-01, r^2= 2.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.758738D-01 + MO Center= 6.1D-01, -4.8D-02, 1.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416992 6 C s 45 -0.384612 10 C s - 26 0.173073 6 C s 25 -0.165941 6 C s + 30 0.416993 6 C s 45 -0.384577 10 C s + 26 0.173076 6 C s 25 -0.165945 6 C s + 12 0.142347 2 C px 6 -0.126102 1 C s + 40 0.126090 10 C s 13 -0.125211 2 C py + 41 -0.121436 10 C s 34 0.103713 7 H s - Vector 8 Occ=2.000000D+00 E=-5.172551D-01 - MO Center= 3.7D-01, -6.2D-02, 1.2D-01, r^2= 3.6D+00 + Vector 8 Occ=2.000000D+00 E=-5.172538D-01 + MO Center= 3.6D-01, -6.2D-02, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.472952 2 C s 30 -0.264970 6 C s - 45 -0.240069 10 C s 6 -0.185678 1 C s - 27 -0.171060 6 C px 43 -0.171913 10 C py - 3 0.153067 1 C px + 15 0.472949 2 C s 30 -0.264967 6 C s + 45 -0.240069 10 C s 6 -0.185681 1 C s + 43 -0.171925 10 C py 27 -0.171040 6 C px + 3 0.153069 1 C px 10 -0.127275 2 C s + 11 0.126275 2 C s 36 -0.121523 8 H s - Vector 9 Occ=2.000000D+00 E=-4.620444D-01 + Vector 9 Occ=2.000000D+00 E=-4.620445D-01 MO Center= 1.6D-02, 2.5D-01, -1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.205744 10 C py 49 0.162712 11 H s + 43 0.205741 10 C py 49 0.162719 11 H s + 14 0.145560 2 C pz 47 0.140870 10 C py + 5 0.131875 1 C pz 50 0.122728 11 H s + 27 -0.121486 6 C px 3 0.120259 1 C px + 19 -0.118325 3 H s 38 -0.117951 9 H s - Vector 10 Occ=2.000000D+00 E=-4.459085D-01 + Vector 10 Occ=2.000000D+00 E=-4.459076D-01 MO Center= 2.6D-01, -2.0D-01, 1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.201071 2 C px 4 0.196808 1 C py - 42 -0.195307 10 C px 27 0.183520 6 C px - 30 0.168584 6 C s + 12 -0.201047 2 C px 4 0.196820 1 C py + 42 -0.195310 10 C px 27 0.183535 6 C px + 30 0.168606 6 C s 16 -0.149006 2 C px + 46 -0.142199 10 C px 51 -0.141152 12 H s + 23 -0.138966 5 H s 8 0.136887 1 C py - Vector 11 Occ=2.000000D+00 E=-4.366277D-01 + Vector 11 Occ=2.000000D+00 E=-4.366263D-01 MO Center= 6.7D-02, -2.5D-01, 6.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.215936 6 C py 44 0.185513 10 C pz + 28 0.215953 6 C py 44 0.185506 10 C pz + 21 0.146887 4 H s 13 0.145704 2 C py + 32 0.142649 6 C py 3 -0.138403 1 C px + 4 0.138302 1 C py 34 -0.138353 7 H s + 38 -0.137925 9 H s 39 -0.134639 9 H s - Vector 12 Occ=2.000000D+00 E=-3.935206D-01 + Vector 12 Occ=2.000000D+00 E=-3.935201D-01 MO Center= -8.6D-01, -3.3D-01, -2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.314007 1 C pz 9 0.250302 1 C pz - 19 -0.214908 3 H s 20 -0.199270 3 H s + 5 0.314001 1 C pz 9 0.250300 1 C pz + 19 -0.214907 3 H s 20 -0.199270 3 H s + 43 -0.138913 10 C py 44 -0.129127 10 C pz + 47 -0.124628 10 C py 49 -0.121367 11 H s + 38 0.120686 9 H s 21 0.113382 4 H s - Vector 13 Occ=2.000000D+00 E=-3.719156D-01 + Vector 13 Occ=2.000000D+00 E=-3.719144D-01 MO Center= -2.7D-01, -5.0D-01, 3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.212905 1 C py 27 -0.211364 6 C px - 3 -0.186074 1 C px 23 -0.179786 5 H s - 8 0.174296 1 C py 21 0.167151 4 H s - 22 0.164777 4 H s 24 -0.164567 5 H s - 36 -0.154731 8 H s 37 -0.154356 8 H s + 4 0.212917 1 C py 27 -0.211355 6 C px + 3 -0.186039 1 C px 23 -0.179800 5 H s + 8 0.174305 1 C py 21 0.167137 4 H s + 22 0.164763 4 H s 24 -0.164581 5 H s + 36 -0.154727 8 H s 37 -0.154350 8 H s - Vector 14 Occ=2.000000D+00 E=-3.505475D-01 + Vector 14 Occ=2.000000D+00 E=-3.505498D-01 MO Center= 5.1D-02, 4.2D-01, -1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.256214 10 C px 12 0.245005 2 C px - 3 -0.216767 1 C px 52 -0.215847 12 H s - 46 -0.209774 10 C px 51 -0.196320 12 H s - 7 -0.168952 1 C px 27 -0.153997 6 C px + 42 -0.256197 10 C px 12 0.245021 2 C px + 3 -0.216783 1 C px 52 -0.215835 12 H s + 46 -0.209760 10 C px 51 -0.196309 12 H s + 7 -0.168964 1 C px 27 -0.154024 6 C px + 16 0.149058 2 C px 50 0.130707 11 H s - Vector 15 Occ=2.000000D+00 E=-3.254268D-01 + Vector 15 Occ=2.000000D+00 E=-3.254274D-01 MO Center= 3.0D-01, 1.2D-01, -5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.285536 2 C py 44 0.238874 10 C pz - 17 0.209577 2 C py 48 0.195084 10 C pz - 43 -0.184894 10 C py 35 0.169740 7 H s + 13 0.285532 2 C py 44 0.238870 10 C pz + 17 0.209572 2 C py 48 0.195083 10 C pz + 43 -0.184892 10 C py 35 0.169745 7 H s + 29 0.148823 6 C pz 34 0.148502 7 H s + 39 -0.148765 9 H s 28 -0.142391 6 C py - Vector 16 Occ=2.000000D+00 E=-2.309881D-01 + Vector 16 Occ=2.000000D+00 E=-2.309840D-01 MO Center= 6.4D-01, -3.4D-01, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.323631 6 C pz 18 0.315767 2 C pz - 29 0.294038 6 C pz 14 0.290036 2 C pz - 32 0.202784 6 C py 28 0.191717 6 C py - 39 0.160182 9 H s + 33 0.323626 6 C pz 18 0.315777 2 C pz + 29 0.294031 6 C pz 14 0.290042 2 C pz + 32 0.202782 6 C py 28 0.191713 6 C py + 39 0.160185 9 H s 44 -0.146148 10 C pz + 48 -0.135305 10 C pz 20 0.121696 3 H s - Vector 17 Occ=0.000000D+00 E= 3.822300D-02 + Vector 17 Occ=0.000000D+00 E= 3.822490D-02 MO Center= 4.8D-01, -4.1D-01, 1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.595525 2 C pz 33 -0.541122 6 C pz - 20 0.417908 3 H s 14 0.344449 2 C pz - 39 0.325172 9 H s 32 -0.317842 6 C py - 29 -0.271794 6 C pz 17 0.250469 2 C py - 28 -0.169525 6 C py 9 0.162195 1 C pz + 18 0.595517 2 C pz 33 -0.541129 6 C pz + 20 0.417914 3 H s 14 0.344445 2 C pz + 39 0.325187 9 H s 32 -0.317844 6 C py + 29 -0.271796 6 C pz 17 0.250462 2 C py + 28 -0.169525 6 C py 9 0.162200 1 C pz - Vector 18 Occ=0.000000D+00 E= 1.014297D-01 + Vector 18 Occ=0.000000D+00 E= 1.014268D-01 MO Center= -2.4D-01, 5.5D-01, -6.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.260732 10 C s 39 -0.999415 9 H s - 6 0.831386 1 C s 50 -0.737249 11 H s - 22 -0.567695 4 H s 20 -0.499160 3 H s - 48 -0.471275 10 C pz 30 0.415032 6 C s - 7 -0.376066 1 C px 52 -0.327106 12 H s + 45 1.260733 10 C s 39 -0.999470 9 H s + 6 0.831314 1 C s 50 -0.737236 11 H s + 22 -0.567674 4 H s 20 -0.499124 3 H s + 48 -0.471318 10 C pz 30 0.414975 6 C s + 7 -0.376057 1 C px 52 -0.327072 12 H s - Vector 19 Occ=0.000000D+00 E= 1.420211D-01 - MO Center= 3.3D-01, -1.0D-02, 4.4D-02, r^2= 5.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.420215D-01 + MO Center= 3.3D-01, -1.1D-02, 4.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.986250 5 H s 52 -0.956179 12 H s - 6 0.945698 1 C s 37 -0.675746 8 H s - 46 0.666260 10 C px 30 0.567161 6 C s - 39 0.553104 9 H s 31 0.478988 6 C px - 35 -0.435314 7 H s 8 -0.374871 1 C py + 24 -0.986289 5 H s 52 -0.956204 12 H s + 6 0.945825 1 C s 37 -0.675711 8 H s + 46 0.666232 10 C px 30 0.567144 6 C s + 39 0.553089 9 H s 31 0.478971 6 C px + 35 -0.435314 7 H s 8 -0.374867 1 C py - Vector 20 Occ=0.000000D+00 E= 1.695798D-01 + Vector 20 Occ=0.000000D+00 E= 1.695823D-01 MO Center= 5.1D-01, -4.4D-01, 4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.012105 7 H s 37 -0.863587 8 H s - 24 0.824861 5 H s 32 0.655396 6 C py - 8 0.618669 1 C py 52 -0.586551 12 H s - 50 0.518455 11 H s 46 0.477239 10 C px - 33 -0.418055 6 C pz 48 -0.376490 10 C pz + 35 1.012031 7 H s 37 -0.863560 8 H s + 24 0.824844 5 H s 32 0.655347 6 C py + 8 0.618608 1 C py 52 -0.586654 12 H s + 50 0.518593 11 H s 46 0.477350 10 C px + 33 -0.418031 6 C pz 48 -0.376558 10 C pz - Vector 21 Occ=0.000000D+00 E= 1.754739D-01 + Vector 21 Occ=0.000000D+00 E= 1.754713D-01 MO Center= -9.9D-01, 1.9D-01, -1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.431620 4 H s 6 -1.191666 1 C s - 39 -0.905085 9 H s 45 0.844340 10 C s - 8 -0.605218 1 C py 52 -0.594141 12 H s - 7 0.543218 1 C px 46 0.449889 10 C px - 48 -0.446179 10 C pz 20 0.409085 3 H s + 22 1.431645 4 H s 6 -1.191645 1 C s + 39 -0.905008 9 H s 45 0.844223 10 C s + 8 -0.605312 1 C py 52 -0.594052 12 H s + 7 0.543194 1 C px 46 0.449861 10 C px + 48 -0.446137 10 C pz 20 0.409108 3 H s - Vector 22 Occ=0.000000D+00 E= 1.827036D-01 - MO Center= -4.9D-01, 2.9D-02, -2.8D-01, r^2= 5.6D+00 + Vector 22 Occ=0.000000D+00 E= 1.827037D-01 + MO Center= -4.9D-01, 3.0D-02, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.393488 1 C s 20 -1.123356 3 H s - 50 1.106754 11 H s 45 -0.675263 10 C s - 47 -0.666106 10 C py 30 -0.612915 6 C s - 24 -0.571562 5 H s 37 0.552024 8 H s - 48 -0.452754 10 C pz 9 -0.430894 1 C pz + 6 1.393434 1 C s 20 -1.123338 3 H s + 50 1.106845 11 H s 45 -0.675463 10 C s + 47 -0.666150 10 C py 30 -0.612703 6 C s + 24 -0.571544 5 H s 37 0.551913 8 H s + 48 -0.452785 10 C pz 9 -0.430897 1 C pz - Vector 23 Occ=0.000000D+00 E= 2.018234D-01 + Vector 23 Occ=0.000000D+00 E= 2.018265D-01 MO Center= 1.1D+00, 3.7D-02, 3.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.708728 6 C s 45 -1.262392 10 C s - 35 -1.038811 7 H s 37 -1.026056 8 H s - 52 0.916468 12 H s 50 0.630509 11 H s - 6 -0.462168 1 C s 48 -0.418443 10 C pz - 17 0.415932 2 C py 16 -0.305164 2 C px + 30 1.708809 6 C s 45 -1.262427 10 C s + 35 -1.038871 7 H s 37 -1.026142 8 H s + 52 0.916460 12 H s 50 0.630403 11 H s + 6 -0.462270 1 C s 48 -0.418389 10 C pz + 17 0.415906 2 C py 16 -0.305181 2 C px - Vector 24 Occ=0.000000D+00 E= 2.102809D-01 + Vector 24 Occ=0.000000D+00 E= 2.102791D-01 MO Center= -1.1D+00, -3.8D-01, -3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.341153 3 H s 9 1.166786 1 C pz - 22 -0.843978 4 H s 50 0.677467 11 H s - 24 -0.659150 5 H s 39 -0.637511 9 H s - 15 0.509942 2 C s 45 -0.504770 10 C s - 48 -0.487755 10 C pz 18 -0.338154 2 C pz + 20 1.341156 3 H s 9 1.166804 1 C pz + 22 -0.844046 4 H s 50 0.677413 11 H s + 24 -0.659156 5 H s 39 -0.637429 9 H s + 15 0.509907 2 C s 45 -0.504696 10 C s + 48 -0.487677 10 C pz 18 -0.338152 2 C pz - Vector 25 Occ=0.000000D+00 E= 2.370129D-01 + Vector 25 Occ=0.000000D+00 E= 2.370152D-01 MO Center= 1.1D-01, -3.2D-01, 3.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.065577 5 H s 35 -0.977632 7 H s - 52 -0.843152 12 H s 46 0.773005 10 C px - 22 -0.724842 4 H s 8 0.690764 1 C py - 50 0.688992 11 H s 45 0.684882 10 C s - 37 0.630977 8 H s 7 -0.569472 1 C px + 24 1.065562 5 H s 35 -0.977675 7 H s + 52 -0.843139 12 H s 46 0.772995 10 C px + 22 -0.724810 4 H s 8 0.690732 1 C py + 50 0.688981 11 H s 45 0.684906 10 C s + 37 0.630991 8 H s 7 -0.569488 1 C px - Vector 26 Occ=0.000000D+00 E= 2.611566D-01 + Vector 26 Occ=0.000000D+00 E= 2.611549D-01 MO Center= -3.5D-01, -1.1D-01, -2.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.898599 2 C s 6 -1.160392 1 C s - 7 -1.047559 1 C px 45 -1.023154 10 C s - 47 0.995716 10 C py 30 -0.722650 6 C s - 16 -0.684848 2 C px 8 -0.594586 1 C py - 31 0.383574 6 C px 46 0.377811 10 C px + 15 2.898580 2 C s 6 -1.160369 1 C s + 7 -1.047549 1 C px 45 -1.023135 10 C s + 47 0.995726 10 C py 30 -0.722690 6 C s + 16 -0.684845 2 C px 8 -0.594593 1 C py + 31 0.383529 6 C px 46 0.377821 10 C px - Vector 27 Occ=0.000000D+00 E= 3.436002D-01 + Vector 27 Occ=0.000000D+00 E= 3.436010D-01 MO Center= 3.6D-01, -3.4D-02, 3.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.768208 2 C py 16 1.433359 2 C px - 45 -1.425634 10 C s 32 -1.288444 6 C py - 47 1.255798 10 C py 7 1.209847 1 C px - 37 1.177675 8 H s 6 1.126628 1 C s - 35 -1.074796 7 H s 18 -0.717235 2 C pz + 17 1.768206 2 C py 16 1.433343 2 C px + 45 -1.425585 10 C s 32 -1.288458 6 C py + 47 1.255785 10 C py 7 1.209859 1 C px + 37 1.177705 8 H s 6 1.126637 1 C s + 35 -1.074835 7 H s 18 -0.717220 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.262256D-01 + Vector 28 Occ=0.000000D+00 E= 4.262297D-01 MO Center= 1.1D+00, -5.8D-01, 4.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.960988 6 C s 16 -2.609773 2 C px - 31 -2.476563 6 C px 15 -2.330402 2 C s - 17 1.411503 2 C py 32 1.179066 6 C py - 18 -0.909901 2 C pz 8 -0.851479 1 C py - 46 0.804822 10 C px 33 -0.719398 6 C pz + 30 2.960971 6 C s 16 -2.609761 2 C px + 31 -2.476546 6 C px 15 -2.330406 2 C s + 17 1.411489 2 C py 32 1.179071 6 C py + 18 -0.909892 2 C pz 8 -0.851478 1 C py + 46 0.804825 10 C px 33 -0.719415 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.492385D-01 + Vector 29 Occ=0.000000D+00 E= 6.492370D-01 MO Center= -5.0D-01, 1.4D-01, -1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.583912 1 C py 46 -0.519823 10 C px - 47 -0.487471 10 C py 4 -0.464509 1 C py - 42 0.449196 10 C px 9 -0.385574 1 C pz - 15 -0.366752 2 C s 23 0.362984 5 H s - 51 0.334154 12 H s 43 0.298656 10 C py + 8 0.583926 1 C py 46 -0.519863 10 C px + 47 -0.487458 10 C py 4 -0.464515 1 C py + 42 0.449207 10 C px 9 -0.385575 1 C pz + 15 -0.366762 2 C s 23 0.362981 5 H s + 51 0.334161 12 H s 43 0.298654 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.818842D-01 + MO Center= -4.4D-01, -6.2D-01, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.029118 1 C px 16 0.722797 2 C px + 3 -0.708761 1 C px 32 -0.453801 6 C py + 46 -0.450462 10 C px 15 -0.430998 2 C s + 6 0.415809 1 C s 31 -0.399879 6 C px + 27 0.366472 6 C px 30 -0.288389 6 C s + + Vector 31 Occ=0.000000D+00 E= 7.242202D-01 + MO Center= -1.1D-02, -5.7D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.636494 1 C pz 8 0.574069 1 C py + 29 -0.494394 6 C pz 33 0.495125 6 C pz + 14 -0.479302 2 C pz 5 -0.373079 1 C pz + 19 0.365560 3 H s 28 -0.341693 6 C py + 7 0.334356 1 C px 4 -0.319667 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.254773D-01 + MO Center= 3.5D-01, 6.7D-01, -3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.039142 10 C py 16 -0.708077 2 C px + 43 -0.605013 10 C py 17 0.573268 2 C py + 44 0.532613 10 C pz 30 0.523595 6 C s + 48 -0.522530 10 C pz 15 0.493208 2 C s + 45 -0.433408 10 C s 18 -0.390343 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.699619D-01 + MO Center= 2.9D-01, 3.0D-01, -2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.869324 10 C py 48 -0.851041 10 C pz + 18 0.831984 2 C pz 33 -0.659735 6 C pz + 44 0.618729 10 C pz 8 0.498084 1 C py + 29 0.498876 6 C pz 17 -0.485760 2 C py + 45 0.483077 10 C s 38 -0.430191 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.017847D-01 + MO Center= 1.9D-01, -1.8D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.933709 2 C px 30 -0.880218 6 C s + 9 -0.795932 1 C pz 17 -0.624548 2 C py + 32 0.586352 6 C py 28 -0.543928 6 C py + 18 0.479020 2 C pz 45 0.466452 10 C s + 46 -0.432880 10 C px 7 -0.408322 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.369755D-01 + MO Center= 3.3D-01, 4.6D-01, 7.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.832077 2 C py 13 -0.655270 2 C py + 47 0.653510 10 C py 9 -0.610137 1 C pz + 16 0.472971 2 C px 33 -0.469020 6 C pz + 18 0.451121 2 C pz 51 -0.434909 12 H s + 49 -0.400379 11 H s 39 0.372219 9 H s + + Vector 36 Occ=0.000000D+00 E= 8.586970D-01 + MO Center= 1.1D+00, -7.0D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.701788 7 H s 18 0.648786 2 C pz + 36 -0.606154 8 H s 47 -0.560504 10 C py + 31 0.489060 6 C px 17 -0.450923 2 C py + 14 -0.392997 2 C pz 13 0.319575 2 C py + 30 0.317401 6 C s 9 -0.315281 1 C pz + + Vector 37 Occ=0.000000D+00 E= 8.691552D-01 + MO Center= -2.5D-01, -3.3D-01, 2.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.983751 2 C pz 7 -0.762505 1 C px + 16 -0.587114 2 C px 12 0.548073 2 C px + 8 -0.529477 1 C py 14 -0.504521 2 C pz + 17 -0.494363 2 C py 9 -0.450544 1 C pz + 48 0.437468 10 C pz 33 -0.407856 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.276906D-01 + MO Center= -2.7D-01, 1.2D-03, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.319159 2 C py 8 1.253462 1 C py + 16 1.072375 2 C px 48 1.010523 10 C pz + 30 -0.974047 6 C s 47 0.755012 10 C py + 22 -0.731153 4 H s 46 -0.727916 10 C px + 50 -0.728214 11 H s 7 -0.714480 1 C px + + Vector 39 Occ=0.000000D+00 E= 9.832474D-01 + MO Center= 2.4D-01, 2.9D-01, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.446307 10 C px 17 -1.027719 2 C py + 52 -1.020250 12 H s 16 -1.011366 2 C px + 9 -0.874095 1 C pz 6 -0.840509 1 C s + 37 -0.769302 8 H s 42 -0.698091 10 C px + 45 0.683806 10 C s 32 0.674505 6 C py + + Vector 40 Occ=0.000000D+00 E= 9.885679D-01 + MO Center= -4.6D-01, -1.0D-01, -3.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.955141 2 C px 30 -0.810887 6 C s + 9 -0.799432 1 C pz 20 -0.744043 3 H s + 18 0.730268 2 C pz 32 -0.674931 6 C py + 50 -0.593466 11 H s 46 -0.574092 10 C px + 38 0.568839 9 H s 19 0.530368 3 H s + + Vector 41 Occ=0.000000D+00 E= 1.028257D+00 + MO Center= -4.4D-01, 2.8D-01, -2.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.670903 11 H s 49 0.651435 11 H s + 39 0.635410 9 H s 18 0.625225 2 C pz + 24 -0.564658 5 H s 20 0.542444 3 H s + 8 -0.467514 1 C py 21 0.444165 4 H s + 38 -0.425618 9 H s 5 -0.407253 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.059920D+00 + MO Center= 2.0D-01, -3.7D-01, 3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.216625 6 C py 37 -1.115023 8 H s + 35 1.095299 7 H s 22 0.959957 4 H s + 31 0.771879 6 C px 46 -0.743143 10 C px + 8 -0.695502 1 C py 50 -0.677192 11 H s + 28 -0.601989 6 C py 52 0.519916 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.080021D+00 + MO Center= -6.6D-02, -1.8D-01, -4.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.961731 3 H s 39 -0.912271 9 H s + 19 -0.671089 3 H s 16 -0.601882 2 C px + 37 -0.590303 8 H s 51 -0.588235 12 H s + 35 0.583859 7 H s 38 0.560342 9 H s + 6 -0.529566 1 C s 52 0.495910 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.088461D+00 + MO Center= -7.5D-01, -4.8D-01, 3.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.833346 5 H s 46 0.663792 10 C px + 31 -0.651431 6 C px 21 -0.646129 4 H s + 24 -0.640752 5 H s 32 -0.639930 6 C py + 22 0.617333 4 H s 37 0.556878 8 H s + 49 0.416427 11 H s 27 0.367952 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.124423D+00 + MO Center= -8.9D-01, -2.5D-01, 1.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.150421 5 H s 17 0.869327 2 C py + 16 -0.836162 2 C px 30 0.818620 6 C s + 6 -0.751580 1 C s 46 0.722512 10 C px + 23 -0.681853 5 H s 49 0.683652 11 H s + 9 -0.613406 1 C pz 47 0.614174 10 C py + + Vector 46 Occ=0.000000D+00 E= 1.144361D+00 + MO Center= 1.0D+00, 9.8D-02, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.211752 6 C px 17 -1.101748 2 C py + 47 -1.031157 10 C py 16 1.008054 2 C px + 35 -0.995309 7 H s 52 0.921773 12 H s + 37 -0.841763 8 H s 32 -0.738041 6 C py + 18 0.664466 2 C pz 51 -0.619675 12 H s + + Vector 47 Occ=0.000000D+00 E= 1.177494D+00 + MO Center= -1.7D-02, 3.0D-01, -2.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.581589 2 C px 30 -1.631676 6 C s + 31 0.955224 6 C px 45 0.850006 10 C s + 15 0.748101 2 C s 8 0.710901 1 C py + 17 -0.690063 2 C py 18 0.669940 2 C pz + 12 -0.594831 2 C px 51 0.554947 12 H s + + Vector 48 Occ=0.000000D+00 E= 1.449909D+00 + MO Center= 4.9D-01, -4.2D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.462249 6 C s 26 -1.278317 6 C s + 16 -1.215399 2 C px 11 -0.899789 2 C s + 15 0.789822 2 C s 37 -0.722529 8 H s + 45 0.666940 10 C s 2 -0.619387 1 C s + 7 -0.557359 1 C px 35 -0.537291 7 H s + + Vector 49 Occ=0.000000D+00 E= 1.491709D+00 + MO Center= 7.5D-01, -4.8D-01, 3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.092826 2 C py 32 -2.172723 6 C py + 45 -1.949106 10 C s 16 1.931295 2 C px + 6 1.460682 1 C s 31 -1.417523 6 C px + 18 -1.396000 2 C pz 33 1.088548 6 C pz + 35 -0.899602 7 H s 36 0.712758 8 H s + + Vector 50 Occ=0.000000D+00 E= 1.772359D+00 + MO Center= 2.0D-01, -1.5D-01, 4.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.826591 6 C s 6 2.809900 1 C s + 45 2.026056 10 C s 16 1.679994 2 C px + 2 -1.197733 1 C s 41 -1.119075 10 C s + 26 1.088958 6 C s 32 -0.851489 6 C py + 31 0.573236 6 C px 24 -0.499894 5 H s + + Vector 51 Occ=0.000000D+00 E= 1.846690D+00 + MO Center= 3.8D-01, 2.4D-01, 5.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.023546 2 C s 45 -3.291734 10 C s + 30 -2.975552 6 C s 11 -1.637938 2 C s + 16 1.204437 2 C px 41 1.163756 10 C s + 26 0.705821 6 C s 31 0.708678 6 C px + 48 -0.709197 10 C pz 47 0.662581 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.052051D+00 + MO Center= -6.2D-01, -1.4D-01, -9.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.443211 1 C s 45 -2.750443 10 C s + 15 -1.989363 2 C s 17 1.827227 2 C py + 2 -1.609414 1 C s 16 1.273021 2 C px + 41 1.206351 10 C s 30 0.873829 6 C s + 7 0.867399 1 C px 11 0.751801 2 C s center of mass -------------- - x = 0.14382445 y = -0.20935454 z = 0.09300051 + x = 0.14382764 y = -0.20935268 z = 0.09300232 moments of inertia (a.u.) ------------------ - 199.090847739245 -21.082646028137 -15.766424650131 - -21.082646028137 239.711549071201 66.041982490976 - -15.766424650131 66.041982490976 342.900148593598 + 199.091551027011 -21.082309753704 -15.766839659513 + -21.082309753704 239.710982194478 66.041930638634 + -15.766839659513 66.041930638634 342.900607385099 Multipole analysis of the density --------------------------------- @@ -46015,72 +74691,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.183922 -1.902842 -1.902842 3.621763 - 1 0 1 0 0.040175 3.263540 3.263540 -6.486904 - 1 0 0 1 -0.068759 -1.211773 -1.211773 2.354786 + 1 1 0 0 -0.183822 -1.902833 -1.902833 3.621845 + 1 0 1 0 0.040117 3.263487 3.263487 -6.486857 + 1 0 0 1 -0.068734 -1.211783 -1.211783 2.354832 - 2 2 0 0 -19.269291 -71.961901 -71.961901 124.654512 - 2 1 1 0 0.500606 -6.680642 -6.680642 13.861889 - 2 1 0 1 -0.164009 -4.763301 -4.763301 9.362594 - 2 0 2 0 -19.515949 -59.830225 -59.830225 100.144500 - 2 0 1 1 -0.073567 20.601773 20.601773 -41.277112 - 2 0 0 2 -20.810653 -27.485529 -27.485529 34.160404 + 2 2 0 0 -19.269123 -71.961702 -71.961702 124.654281 + 2 1 1 0 0.500504 -6.680608 -6.680608 13.861719 + 2 1 0 1 -0.163921 -4.763399 -4.763399 9.362878 + 2 0 2 0 -19.515878 -59.830387 -59.830387 100.144896 + 2 0 1 1 -0.073593 20.601746 20.601746 -41.277085 + 2 0 0 2 -20.810696 -27.485542 -27.485542 34.160388 - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.292748 -1.497861 0.346515 -0.000623 0.001078 -0.006169 - 2 C 0.266917 -0.230270 0.299845 -0.002954 0.006651 -0.022142 - 3 H -2.879741 -2.142523 -1.541068 -0.003259 -0.001901 0.000459 - 4 H -3.754232 -0.202475 1.017765 0.001569 -0.001424 -0.002147 - 5 H -2.220324 -3.133792 1.582609 0.002806 0.005471 -0.003210 - 6 C 2.419670 -1.331240 0.947114 -0.002186 -0.000797 -0.018399 - 7 H 2.415475 -3.032088 2.041786 -0.004617 0.014469 0.001303 - 8 H 4.192273 -0.334564 0.694404 -0.002384 0.002216 -0.002161 - 9 H 0.362768 0.903862 -2.882328 0.018088 -0.057458 0.010001 - 10 C 0.347474 2.185989 -1.116300 -0.006941 0.014250 0.016218 - 11 H -1.116768 3.540461 -0.430437 0.000451 0.012842 0.026109 - 12 H 2.174439 3.154515 -0.990987 0.000050 0.004602 0.000139 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -156.33507103728635 - neb: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -46095,9 +74717,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -46126,7 +74748,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -46138,333 +74760,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 314.9 - Time prior to 1st pass: 314.9 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.925D+05 #integrals = 8.859D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3646914828 -2.77D+02 2.86D-04 1.44D-04 315.7 - d= 0,ls=0.0,diis 2 -156.3647181118 -2.66D-05 6.16D-05 3.38D-06 316.0 - d= 0,ls=0.0,diis 3 -156.3647182395 -1.28D-07 2.66D-05 3.53D-06 316.3 - d= 0,ls=0.0,diis 4 -156.3647186732 -4.34D-07 6.36D-06 4.98D-08 316.5 - d= 0,ls=0.0,diis 5 -156.3647186754 -2.25D-09 2.78D-06 4.01D-08 316.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3647186808 -5.38D-09 3.99D-07 1.89D-10 317.1 - d= 0,ls=0.0,diis 7 -156.3647186808 -3.43D-11 9.83D-08 6.14D-12 317.4 - - - Total DFT energy = -156.364718680835 - One electron energy = -446.342604246439 - Coulomb energy = 194.451098797523 - Exchange-Corr. energy = -24.609819586287 - Nuclear repulsion energy = 120.136606354368 - - Numeric. integr. density = 31.999999460264 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009680D+01 - MO Center= 1.3D+00, -7.0D-01, 5.9D-01, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985226 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.090602D-01 - MO Center= 1.2D-01, -9.3D-02, 3.3D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.333174 2 C s 45 0.251620 10 C s - 6 0.224098 1 C s 30 0.192365 6 C s - 11 0.170936 2 C s 10 -0.162885 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.921567D-01 - MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.513561 1 C s 45 -0.405916 10 C s - 1 -0.167377 1 C s 2 0.158004 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.783284D-01 - MO Center= 5.2D-01, -1.4D-01, 1.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.415790 6 C s 45 -0.347967 10 C s - 6 -0.209981 1 C s 26 0.174071 6 C s - 25 -0.165696 6 C s 12 0.152644 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.175823D-01 - MO Center= 4.3D-01, -2.4D-01, 2.1D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470907 2 C s 30 -0.274178 6 C s - 45 -0.207885 10 C s 6 -0.185829 1 C s - 27 -0.179704 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.516700D-01 - MO Center= 3.2D-01, -1.5D-01, 1.7D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.193324 6 C py 43 -0.170303 10 C py - - Vector 10 Occ=2.000000D+00 E=-4.452012D-01 - MO Center= 2.7D-01, -1.5D-01, 9.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.193755 2 C px 42 0.185488 10 C px - 27 -0.173087 6 C px 4 -0.167174 1 C py - - Vector 11 Occ=2.000000D+00 E=-4.394084D-01 - MO Center= -2.8D-01, 2.1D-01, -2.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.240622 10 C pz 38 -0.170152 9 H s - 48 0.168969 10 C pz 4 0.164406 1 C py - - Vector 12 Occ=2.000000D+00 E=-3.907440D-01 - MO Center= -9.0D-01, -1.2D-01, -2.7D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.292395 1 C pz 9 0.232979 1 C pz - 19 -0.201225 3 H s 20 -0.185606 3 H s - 44 -0.169587 10 C pz 21 0.150740 4 H s - - Vector 13 Occ=2.000000D+00 E=-3.701357D-01 - MO Center= -3.4D-01, -5.7D-01, 2.9D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.215391 1 C py 23 -0.198730 5 H s - 27 -0.195985 6 C px 24 -0.185882 5 H s - 8 0.175904 1 C py 3 -0.169584 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.555697D-01 - MO Center= 1.7D-01, 5.4D-01, -2.7D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.273347 10 C px 12 -0.240137 2 C px - 46 0.228017 10 C px 52 0.195957 12 H s - 3 0.193141 1 C px 51 0.191227 12 H s - 27 0.159333 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.324598D-01 - MO Center= 3.4D-01, -1.6D-01, 1.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.264753 2 C py 43 -0.213608 10 C py - 44 0.191015 10 C pz 17 0.186037 2 C py - 35 0.174533 7 H s 47 -0.161493 10 C py - 28 -0.159443 6 C py 34 0.156813 7 H s - 3 -0.152784 1 C px 4 -0.151702 1 C py - - Vector 16 Occ=2.000000D+00 E=-2.397052D-01 - MO Center= 6.1D-01, -3.8D-01, 2.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.323132 6 C pz 29 0.296655 6 C pz - 18 0.289038 2 C pz 14 0.280070 2 C pz - 32 0.194388 6 C py 28 0.183909 6 C py - - Vector 17 Occ=0.000000D+00 E= 3.917438D-02 - MO Center= 5.1D-01, -3.8D-01, 2.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.554988 2 C pz 33 -0.543007 6 C pz - 20 0.346914 3 H s 32 -0.334172 6 C py - 14 0.331560 2 C pz 17 0.286267 2 C py - 29 -0.284617 6 C pz 39 0.273734 9 H s - 22 -0.214741 4 H s 50 -0.208811 11 H s - - Vector 18 Occ=0.000000D+00 E= 1.168611D-01 - MO Center= -2.7D-01, 1.4D-01, -2.5D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.256611 10 C s 6 1.202269 1 C s - 39 -0.735797 9 H s 50 -0.664068 11 H s - 22 -0.660678 4 H s 20 -0.642135 3 H s - 30 0.608549 6 C s 52 -0.596214 12 H s - 24 -0.583889 5 H s 37 -0.497614 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.522197D-01 - MO Center= 8.0D-02, 1.8D-01, -1.2D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.884554 12 H s 24 0.857583 5 H s - 46 -0.795818 10 C px 39 -0.690459 9 H s - 50 -0.641381 11 H s 37 0.556899 8 H s - 8 0.469072 1 C py 30 -0.443590 6 C s - 22 -0.437055 4 H s 31 -0.432772 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.690929D-01 - MO Center= 5.1D-01, -5.4D-01, 4.6D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.013324 7 H s 37 -0.923228 8 H s - 24 0.735433 5 H s 32 0.670833 6 C py - 8 0.647428 1 C py 52 -0.495495 12 H s - 22 -0.438622 4 H s 50 0.396291 11 H s - 31 0.393610 6 C px 46 0.389385 10 C px - - Vector 21 Occ=0.000000D+00 E= 1.823184D-01 - MO Center= -7.9D-01, 9.2D-02, -2.8D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.797023 1 C s 45 -1.453224 10 C s - 22 -1.017573 4 H s 20 -0.847539 3 H s - 39 0.780942 9 H s 52 0.731398 12 H s - 24 -0.619870 5 H s 50 0.573555 11 H s - 7 -0.385086 1 C px 48 0.257462 10 C pz - - Vector 22 Occ=0.000000D+00 E= 1.900294D-01 - MO Center= -2.6D-01, 1.2D-01, -3.3D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.932557 11 H s 39 0.920493 9 H s - 30 0.832576 6 C s 20 0.763055 3 H s - 48 0.708361 10 C pz 22 -0.663743 4 H s - 47 0.605050 10 C py 37 -0.566488 8 H s - 8 0.539893 1 C py 9 0.507131 1 C pz - - Vector 23 Occ=0.000000D+00 E= 1.993531D-01 - MO Center= 7.2D-01, -1.8D-01, 4.0D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.647507 6 C s 35 -0.988265 7 H s - 45 -0.977809 10 C s 37 -0.948463 8 H s - 52 0.754331 12 H s 50 0.584634 11 H s - 6 -0.576130 1 C s 22 0.543773 4 H s - 9 -0.481291 1 C pz 24 0.471288 5 H s - - Vector 24 Occ=0.000000D+00 E= 2.088668D-01 - MO Center= -9.4D-01, 6.0D-02, -5.0D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.205389 3 H s 9 0.969775 1 C pz - 39 -0.932200 9 H s 50 0.888126 11 H s - 22 -0.868558 4 H s 48 -0.736361 10 C pz - 47 -0.440618 10 C py 15 0.361128 2 C s - 45 -0.313411 10 C s 8 0.296320 1 C py - - Vector 25 Occ=0.000000D+00 E= 2.355437D-01 - MO Center= 1.7D-01, -2.7D-01, 3.0D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.104795 5 H s 52 -0.971066 12 H s - 35 -0.858763 7 H s 46 0.803823 10 C px - 8 0.675791 1 C py 37 0.670645 8 H s - 45 0.628856 10 C s 22 -0.617396 4 H s - 50 0.599416 11 H s 7 -0.507596 1 C px - - Vector 26 Occ=0.000000D+00 E= 2.572164D-01 - MO Center= -2.6D-01, -4.0D-02, -9.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.884676 2 C s 45 -1.103826 10 C s - 6 -1.083134 1 C s 47 1.006492 10 C py - 7 -0.988853 1 C px 30 -0.745697 6 C s - 16 -0.611873 2 C px 8 -0.571703 1 C py - 39 0.363888 9 H s 46 0.358672 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.450750D-01 - MO Center= 3.0D-01, -1.1D-01, 8.7D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.797610 2 C py 16 1.386548 2 C px - 45 -1.287573 10 C s 7 1.271432 1 C px - 32 -1.233493 6 C py 47 1.166109 10 C py - 6 1.146477 1 C s 37 1.152199 8 H s - 35 -1.107509 7 H s 18 -0.754803 2 C pz - - Vector 28 Occ=0.000000D+00 E= 4.352432D-01 - MO Center= 1.1D+00, -5.9D-01, 4.8D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.931662 6 C s 16 -2.581803 2 C px - 31 -2.456026 6 C px 15 -2.339171 2 C s - 17 1.324018 2 C py 32 1.154358 6 C py - 18 -1.144904 2 C pz 33 -0.990856 6 C pz - 8 -0.851339 1 C py 46 0.820306 10 C px - - Vector 29 Occ=0.000000D+00 E= 6.492702D-01 - MO Center= -4.4D-01, 1.2D-01, -1.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 -0.591105 10 C px 8 0.587399 1 C py - 42 0.469449 10 C px 4 -0.462300 1 C py - 47 -0.380441 10 C py 9 -0.369669 1 C pz - 23 0.361741 5 H s 51 0.354780 12 H s - 15 -0.345178 2 C s 27 -0.281029 6 C px - - - center of mass - -------------- - x = 0.16048754 y = -0.23510939 z = 0.10018102 - - moments of inertia (a.u.) - ------------------ - 207.922403319560 -23.344715015371 -21.409468806546 - -23.344715015371 245.976254365744 73.136235847150 - -21.409468806546 73.136235847150 339.887297297808 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.163443 -2.105067 -2.105067 4.046691 - 1 0 1 0 0.052797 3.598240 3.598240 -7.143682 - 1 0 0 1 -0.089463 -1.313680 -1.313680 2.537898 - - 2 2 0 0 -19.175746 -71.121822 -71.121822 123.067898 - 2 1 1 0 0.435170 -7.249735 -7.249735 14.934639 - 2 1 0 1 0.029811 -6.506291 -6.506291 13.042393 - 2 0 2 0 -19.492158 -60.118662 -60.118662 100.745166 - 2 0 1 1 -0.450880 22.945149 22.945149 -46.341179 - 2 0 0 2 -20.480262 -30.292103 -30.292103 40.103943 - - - Parallel integral file used 22 records with 0 large values + Schwarz screening/accCoul: 1.00D-08 @@ -46485,48 +74785,842 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.258240 -1.552298 0.349112 -0.000258 0.000428 -0.003079 - 2 C 0.301364 -0.280022 0.249667 -0.001710 0.002785 -0.008862 - 3 H -2.910199 -2.092954 -1.548787 -0.001972 -0.001171 0.000244 - 4 H -3.681533 -0.272977 1.136118 0.001192 -0.000815 -0.001293 - 5 H -2.174432 -3.251788 1.508963 0.001258 0.002791 -0.001643 - 6 C 2.413276 -1.316170 1.117929 -0.001441 -0.000133 -0.009442 - 7 H 2.378758 -3.047775 2.188047 -0.002719 0.007470 0.000225 - 8 H 4.210005 -0.352145 0.916725 -0.001649 0.001080 -0.001391 - 9 H 0.056538 1.348310 -3.103440 0.009221 -0.024981 0.007638 - 10 C 0.369898 2.143751 -1.202912 -0.003001 0.005754 0.005680 - 11 H -1.021773 3.512754 -0.472366 0.001905 0.005082 0.012640 - 12 H 2.231540 3.041327 -1.170137 -0.000825 0.001710 -0.000717 + 1 C -2.292739 -1.497861 0.346514 -0.000620 0.001080 -0.006164 + 2 C 0.266922 -0.230271 0.299839 -0.002960 0.006654 -0.022144 + 3 H -2.879748 -2.142524 -1.541074 -0.003260 -0.001902 0.000456 + 4 H -3.754224 -0.202477 1.017766 0.001570 -0.001425 -0.002148 + 5 H -2.220317 -3.133795 1.582602 0.002806 0.005471 -0.003211 + 6 C 2.419674 -1.331245 0.947119 -0.002184 -0.000800 -0.018398 + 7 H 2.415469 -3.032087 2.041789 -0.004617 0.014469 0.001304 + 8 H 4.192270 -0.334560 0.694419 -0.002383 0.002217 -0.002161 + 9 H 0.362751 0.903861 -2.882339 0.018088 -0.057459 0.009997 + 10 C 0.347472 2.186002 -1.116289 -0.006941 0.014258 0.016226 + 11 H -1.116768 3.540461 -0.430429 0.000453 0.012839 0.026106 + 12 H 2.174440 3.154508 -0.990998 0.000049 0.004600 0.000138 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.33507065101307 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 54.9 + Time prior to 1st pass: 54.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3646909932 -2.77D+02 2.86D-04 1.44D-04 55.0 + d= 0,ls=0.0,diis 2 -156.3647176242 -2.66D-05 6.17D-05 3.39D-06 55.0 + d= 0,ls=0.0,diis 3 -156.3647177509 -1.27D-07 2.67D-05 3.55D-06 55.0 + d= 0,ls=0.0,diis 4 -156.3647181870 -4.36D-07 6.35D-06 4.94D-08 55.1 + + + Total DFT energy = -156.364718187016 + One electron energy = -446.342437282553 + Coulomb energy = 194.450904991028 + Exchange-Corr. energy = -24.609814949871 + Nuclear repulsion energy = 120.136629054380 + + Numeric. integr. density = 31.999999459165 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012593D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985304 2 C s 11 0.110317 2 C s + 15 -0.096663 2 C s 30 0.033825 6 C s + 1 -0.028466 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011330D+01 + MO Center= -1.2D+00, -7.7D-01, 1.6D-01, r^2= 2.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.972972 1 C s 40 -0.160597 10 C s + 2 0.111513 1 C s 6 -0.095400 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011162D+01 + MO Center= 1.6D-01, 1.1D+00, -6.1D-01, r^2= 2.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.972871 10 C s 1 0.159207 1 C s + 41 0.110822 10 C s 45 -0.092262 10 C s + 10 0.026480 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009676D+01 + MO Center= 1.3D+00, -7.0D-01, 5.9D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985228 6 C s 26 0.106674 6 C s + 30 -0.082011 6 C s 15 0.025686 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.090678D-01 + MO Center= 1.2D-01, -9.3D-02, 3.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333183 2 C s 45 0.251641 10 C s + 6 0.224097 1 C s 30 0.192333 6 C s + 11 0.170939 2 C s 10 -0.162886 2 C s + 26 0.110841 6 C s 40 -0.104986 10 C s + 41 0.103511 10 C s 25 -0.100285 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.921639D-01 + MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.513519 1 C s 45 -0.405992 10 C s + 1 -0.167364 1 C s 2 0.157991 1 C s + 40 0.132142 10 C s 41 -0.123934 10 C s + 13 -0.103364 2 C py 23 0.101911 5 H s + 12 -0.100033 2 C px 19 0.094527 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.783279D-01 + MO Center= 5.1D-01, -1.4D-01, 1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415786 6 C s 45 -0.347874 10 C s + 6 -0.210082 1 C s 26 0.174076 6 C s + 25 -0.165702 6 C s 12 0.152673 2 C px + 40 0.113517 10 C s 41 -0.108831 10 C s + 13 -0.100022 2 C py 34 0.099290 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.175818D-01 + MO Center= 4.3D-01, -2.4D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470909 2 C s 30 -0.274181 6 C s + 45 -0.207890 10 C s 6 -0.185837 1 C s + 27 -0.179669 6 C px 3 0.149338 1 C px + 43 -0.146992 10 C py 11 0.136486 2 C s + 10 -0.133475 2 C s 36 -0.126769 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.516709D-01 + MO Center= 3.2D-01, -1.5D-01, 1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.193250 6 C py 43 -0.170365 10 C py + 3 -0.149304 1 C px 34 -0.138506 7 H s + 49 -0.138135 11 H s 36 0.132675 8 H s + 27 0.129772 6 C px 45 -0.124093 10 C s + 13 0.120124 2 C py 12 0.118954 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.452036D-01 + MO Center= 2.7D-01, -1.5D-01, 9.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.193763 2 C px 42 0.185510 10 C px + 27 -0.173068 6 C px 4 -0.167145 1 C py + 51 0.149047 12 H s 30 -0.144875 6 C s + 23 0.138002 5 H s 16 0.134631 2 C px + 46 0.135048 10 C px 43 0.131334 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.394153D-01 + MO Center= -2.8D-01, 2.1D-01, -2.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.240626 10 C pz 38 -0.170146 9 H s + 48 0.168968 10 C pz 4 0.164416 1 C py + 39 -0.149326 9 H s 13 0.138189 2 C py + 21 0.137927 4 H s 22 0.122381 4 H s + 8 0.119700 1 C py 5 0.113485 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.907503D-01 + MO Center= -9.0D-01, -1.2D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.292400 1 C pz 9 0.232984 1 C pz + 19 -0.201229 3 H s 20 -0.185609 3 H s + 44 -0.169582 10 C pz 21 0.150746 4 H s + 43 -0.142295 10 C py 48 -0.137300 10 C pz + 49 -0.136779 11 H s 22 0.134990 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.701367D-01 + MO Center= -3.4D-01, -5.7D-01, 2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.215414 1 C py 23 -0.198743 5 H s + 27 -0.195971 6 C px 24 -0.185894 5 H s + 8 0.175925 1 C py 3 -0.169534 1 C px + 21 0.142103 4 H s 36 -0.141361 8 H s + 37 -0.141666 8 H s 22 0.140089 4 H s + + Vector 14 Occ=2.000000D+00 E=-3.555763D-01 + MO Center= 1.7D-01, 5.4D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.273331 10 C px 12 -0.240158 2 C px + 46 0.228007 10 C px 52 0.195936 12 H s + 3 0.193154 1 C px 51 0.191213 12 H s + 27 0.159359 6 C px 7 0.149346 1 C px + 16 -0.147989 2 C px 50 -0.138035 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.324642D-01 + MO Center= 3.4D-01, -1.6D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.264735 2 C py 43 -0.213596 10 C py + 44 0.191002 10 C pz 17 0.186020 2 C py + 35 0.174546 7 H s 47 -0.161484 10 C py + 28 -0.159471 6 C py 34 0.156833 7 H s + 3 -0.152793 1 C px 4 -0.151684 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.397036D-01 + MO Center= 6.1D-01, -3.8D-01, 2.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323113 6 C pz 29 0.296638 6 C pz + 18 0.289058 2 C pz 14 0.280087 2 C pz + 32 0.194379 6 C py 28 0.183900 6 C py + 39 0.136657 9 H s 20 0.127232 3 H s + 17 0.124656 2 C py 13 0.121824 2 C py + + Vector 17 Occ=0.000000D+00 E= 3.917517D-02 + MO Center= 5.1D-01, -3.8D-01, 2.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.554970 2 C pz 33 -0.543029 6 C pz + 20 0.346915 3 H s 32 -0.334178 6 C py + 14 0.331553 2 C pz 17 0.286256 2 C py + 29 -0.284624 6 C pz 39 0.273733 9 H s + 22 -0.214742 4 H s 50 -0.208814 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.168585D-01 + MO Center= -2.7D-01, 1.4D-01, -2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.256689 10 C s 6 1.202259 1 C s + 39 -0.735915 9 H s 50 -0.664134 11 H s + 22 -0.660714 4 H s 20 -0.642178 3 H s + 30 0.608410 6 C s 52 -0.596150 12 H s + 24 -0.583814 5 H s 37 -0.497474 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.522169D-01 + MO Center= 8.1D-02, 1.8D-01, -1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.884674 12 H s 24 0.857724 5 H s + 46 -0.795828 10 C px 39 -0.690413 9 H s + 50 -0.641267 11 H s 37 0.556856 8 H s + 8 0.469101 1 C py 30 -0.443556 6 C s + 22 -0.436897 4 H s 31 -0.432769 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.690949D-01 + MO Center= 5.1D-01, -5.4D-01, 4.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.013230 7 H s 37 -0.923136 8 H s + 24 0.735393 5 H s 32 0.670748 6 C py + 8 0.647462 1 C py 52 -0.495491 12 H s + 22 -0.438772 4 H s 50 0.396436 11 H s + 31 0.393563 6 C px 46 0.389445 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.823135D-01 + MO Center= -7.9D-01, 9.2D-02, -2.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.796907 1 C s 45 -1.453166 10 C s + 22 -1.017565 4 H s 20 -0.847515 3 H s + 39 0.781061 9 H s 52 0.731520 12 H s + 24 -0.619833 5 H s 50 0.573300 11 H s + 7 -0.385149 1 C px 48 0.257615 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.900256D-01 + MO Center= -2.6D-01, 1.2D-01, -3.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.933079 11 H s 39 0.920575 9 H s + 30 0.831563 6 C s 20 0.763312 3 H s + 48 0.708608 10 C pz 22 -0.663923 4 H s + 47 0.605314 10 C py 37 -0.565948 8 H s + 8 0.539970 1 C py 9 0.507381 1 C pz + + Vector 23 Occ=0.000000D+00 E= 1.993572D-01 + MO Center= 7.2D-01, -1.8D-01, 4.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.648095 6 C s 35 -0.988623 7 H s + 45 -0.978006 10 C s 37 -0.948893 8 H s + 52 0.754403 12 H s 50 0.584058 11 H s + 6 -0.576461 1 C s 22 0.543352 4 H s + 9 -0.480892 1 C pz 24 0.471475 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.088605D-01 + MO Center= -9.4D-01, 5.9D-02, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.205385 3 H s 9 0.969820 1 C pz + 39 -0.932050 9 H s 50 0.888089 11 H s + 22 -0.868665 4 H s 48 -0.736284 10 C pz + 47 -0.440546 10 C py 15 0.361170 2 C s + 45 -0.313542 10 C s 8 0.296339 1 C py + + Vector 25 Occ=0.000000D+00 E= 2.355444D-01 + MO Center= 1.7D-01, -2.7D-01, 3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.104775 5 H s 52 -0.971015 12 H s + 35 -0.858819 7 H s 46 0.803781 10 C px + 8 0.675763 1 C py 37 0.670651 8 H s + 45 0.628987 10 C s 22 -0.617361 4 H s + 50 0.599381 11 H s 7 -0.507623 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.572076D-01 + MO Center= -2.6D-01, -4.0D-02, -9.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.884561 2 C s 45 -1.103756 10 C s + 6 -1.083092 1 C s 47 1.006486 10 C py + 7 -0.988846 1 C px 30 -0.745769 6 C s + 16 -0.611901 2 C px 8 -0.571698 1 C py + 39 0.363891 9 H s 46 0.358708 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.450711D-01 + MO Center= 3.0D-01, -1.1D-01, 8.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797559 2 C py 16 1.386505 2 C px + 45 -1.287497 10 C s 7 1.271400 1 C px + 32 -1.233551 6 C py 47 1.166066 10 C py + 37 1.152294 8 H s 6 1.146444 1 C s + 35 -1.107602 7 H s 18 -0.754773 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.352469D-01 + MO Center= 1.1D+00, -5.9D-01, 4.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.931691 6 C s 16 -2.581778 2 C px + 31 -2.456023 6 C px 15 -2.339268 2 C s + 17 1.323995 2 C py 32 1.154359 6 C py + 18 -1.144906 2 C pz 33 -0.990889 6 C pz + 8 -0.851313 1 C py 46 0.820294 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492643D-01 + MO Center= -4.4D-01, 1.2D-01, -1.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.591159 10 C px 8 0.587418 1 C py + 42 0.469464 10 C px 4 -0.462313 1 C py + 47 -0.380467 10 C py 9 -0.369676 1 C pz + 23 0.361731 5 H s 51 0.354782 12 H s + 15 -0.345217 2 C s 27 -0.280985 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.888798D-01 + MO Center= -3.3D-01, -5.3D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.039691 1 C px 3 -0.690245 1 C px + 16 0.618905 2 C px 32 -0.540570 6 C py + 46 -0.433913 10 C px 31 -0.412583 6 C px + 6 0.353351 1 C s 48 -0.334112 10 C pz + 27 0.321224 6 C px 15 -0.296359 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.090664D-01 + MO Center= 3.9D-01, -1.2D-01, 7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.819615 10 C py 29 -0.620507 6 C pz + 9 0.598764 1 C pz 33 0.566567 6 C pz + 43 -0.424354 10 C py 17 0.390731 2 C py + 14 -0.380594 2 C pz 16 -0.339953 2 C px + 5 -0.295742 1 C pz 30 0.282157 6 C s + + Vector 32 Occ=0.000000D+00 E= 7.192822D-01 + MO Center= 1.3D-01, 1.7D-01, -2.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.732823 2 C px 47 -0.691778 10 C py + 8 0.630521 1 C py 48 0.601574 10 C pz + 15 -0.549753 2 C s 7 0.526547 1 C px + 43 0.499575 10 C py 44 -0.471441 10 C pz + 30 -0.446252 6 C s 18 0.401864 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679781D-01 + MO Center= -1.9D-01, 1.8D-01, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.942768 10 C pz 47 0.676691 10 C py + 9 -0.665280 1 C pz 44 -0.608205 10 C pz + 8 -0.567195 1 C py 5 0.421161 1 C pz + 18 -0.419126 2 C pz 38 0.341089 9 H s + 19 -0.329142 3 H s 21 0.309828 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.188883D-01 + MO Center= 5.0D-01, -1.9D-01, 2.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.715404 2 C px 30 -0.708884 6 C s + 17 -0.668585 2 C py 32 0.572350 6 C py + 33 0.567891 6 C pz 28 -0.515592 6 C py + 48 -0.515154 10 C pz 29 -0.506846 6 C pz + 9 -0.426323 1 C pz 45 0.382531 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.412944D-01 + MO Center= 3.6D-01, 1.5D-01, 7.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.931237 2 C px 17 0.688516 2 C py + 13 -0.659142 2 C py 30 -0.619576 6 C s + 47 0.597265 10 C py 9 -0.530547 1 C pz + 8 0.474179 1 C py 33 -0.445412 6 C pz + 6 0.438648 1 C s 51 -0.421873 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.550048D-01 + MO Center= 1.0D+00, -4.7D-01, 5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.660722 8 H s 12 0.602563 2 C px + 7 -0.580164 1 C px 16 -0.525306 2 C px + 31 -0.511607 6 C px 34 0.469584 7 H s + 30 -0.402697 6 C s 27 0.399234 6 C px + 33 -0.376925 6 C pz 17 -0.344962 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.758741D-01 + MO Center= -1.4D-01, -5.0D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.525287 2 C pz 9 -0.916652 1 C pz + 30 -0.737864 6 C s 45 0.690502 10 C s + 14 -0.675486 2 C pz 16 0.677121 2 C px + 17 -0.640363 2 C py 46 -0.590847 10 C px + 47 -0.580198 10 C py 7 -0.555268 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.315828D-01 + MO Center= -1.8D-01, -3.8D-02, -9.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.183520 1 C py 17 -1.132997 2 C py + 16 1.098742 2 C px 48 1.043285 10 C pz + 30 -0.843342 6 C s 46 -0.768610 10 C px + 47 0.733947 10 C py 9 0.703247 1 C pz + 22 -0.696186 4 H s 50 -0.697302 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.795475D-01 + MO Center= -6.8D-01, -6.6D-03, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.917936 2 C px 30 -0.838424 6 C s + 18 0.714295 2 C pz 9 -0.623828 1 C pz + 20 -0.598207 3 H s 8 0.582857 1 C py + 19 0.529795 3 H s 50 -0.489108 11 H s + 17 -0.484757 2 C py 38 0.485752 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.921902D-01 + MO Center= 2.1D-01, 1.6D-01, -1.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.460256 10 C px 17 -1.017496 2 C py + 52 -0.933088 12 H s 16 -0.927843 2 C px + 6 -0.786650 1 C s 9 -0.779440 1 C pz + 8 0.723097 1 C py 37 -0.702817 8 H s + 42 -0.705951 10 C px 45 0.677301 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.041657D+00 + MO Center= -5.8D-01, -1.5D-02, -2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.814707 3 H s 18 0.689681 2 C pz + 19 -0.611771 3 H s 39 0.551579 9 H s + 37 -0.545054 8 H s 50 -0.530395 11 H s + 31 0.516991 6 C px 21 0.512941 4 H s + 49 0.490850 11 H s 38 -0.465805 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.058235D+00 + MO Center= 6.3D-01, -4.5D-01, 4.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.362916 6 C py 37 -1.238701 8 H s + 35 1.213907 7 H s 31 0.911612 6 C px + 46 -0.785902 10 C px 22 0.771320 4 H s + 28 -0.668107 6 C py 8 -0.601952 1 C py + 52 0.559323 12 H s 33 -0.539502 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084097D+00 + MO Center= -1.6D-01, 2.2D-02, -5.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.856436 9 H s 20 -0.731067 3 H s + 51 0.702166 12 H s 16 0.612226 2 C px + 38 -0.573536 9 H s 23 -0.568634 5 H s + 19 0.559672 3 H s 52 -0.515043 12 H s + 46 -0.493427 10 C px 6 0.455387 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.086745D+00 + MO Center= -7.6D-01, 1.5D-01, -7.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.819257 4 H s 39 0.742043 9 H s + 50 -0.725575 11 H s 21 -0.644865 4 H s + 49 0.627956 11 H s 9 -0.579103 1 C pz + 32 -0.572604 6 C py 23 0.563684 5 H s + 20 -0.529099 3 H s 38 -0.457912 9 H s + + Vector 45 Occ=0.000000D+00 E= 1.117741D+00 + MO Center= -2.3D-01, -4.3D-01, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.133119 5 H s 23 -0.784687 5 H s + 30 0.622194 6 C s 51 -0.623445 12 H s + 35 -0.595555 7 H s 6 -0.551697 1 C s + 52 0.516718 12 H s 16 -0.454906 2 C px + 49 0.443464 11 H s 9 -0.429968 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.143382D+00 + MO Center= 3.4D-01, 5.0D-01, -2.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.106293 10 C py 52 -1.033011 12 H s + 17 0.934963 2 C py 16 -0.909718 2 C px + 31 -0.801917 6 C px 18 -0.657481 2 C pz + 37 0.644161 8 H s 50 -0.588786 11 H s + 6 -0.550367 1 C s 32 0.551809 6 C py + + Vector 47 Occ=0.000000D+00 E= 1.167880D+00 + MO Center= -1.1D-01, -2.2D-01, 7.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.514620 2 C px 30 -1.535532 6 C s + 31 1.290074 6 C px 17 -1.178215 2 C py + 18 1.014030 2 C pz 45 0.931907 10 C s + 8 0.845075 1 C py 35 -0.640085 7 H s + 12 -0.606461 2 C px 15 0.597464 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431597D+00 + MO Center= 5.0D-01, -3.5D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.363501 6 C s 26 -1.271182 6 C s + 11 -0.929416 2 C s 15 0.886061 2 C s + 16 -0.858644 2 C px 37 -0.634624 8 H s + 35 -0.616588 7 H s 2 -0.555963 1 C s + 41 -0.507403 10 C s 45 0.506892 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513471D+00 + MO Center= 6.8D-01, -4.6D-01, 3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.126230 2 C py 16 2.250781 2 C px + 32 -2.246500 6 C py 45 -1.652634 10 C s + 31 -1.469715 6 C px 18 -1.362854 2 C pz + 6 1.352663 1 C s 33 1.045588 6 C pz + 7 0.826860 1 C px 35 -0.810786 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.756899D+00 + MO Center= 3.9D-01, -2.5D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.544031 6 C s 6 -2.251375 1 C s + 45 -1.791923 10 C s 16 -1.768361 2 C px + 15 -1.529905 2 C s 26 -1.268523 6 C s + 2 1.022195 1 C s 41 0.976591 10 C s + 31 -0.819689 6 C px 32 0.718937 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.896176D+00 + MO Center= 1.9D-01, 3.3D-02, 4.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.162723 2 C s 45 -2.988545 10 C s + 30 -2.520854 6 C s 6 -2.050877 1 C s + 11 -1.657398 2 C s 41 1.060235 10 C s + 2 0.716026 1 C s 31 0.675690 6 C px + 47 0.603533 10 C py 16 0.563346 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.049428D+00 + MO Center= -5.8D-01, 5.3D-02, -1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.357886 1 C s 45 -3.790614 10 C s + 17 2.204507 2 C py 16 1.697045 2 C px + 2 -1.567616 1 C s 41 1.426055 10 C s + 18 -0.833645 2 C pz 7 0.828354 1 C px + 47 0.810345 10 C py 32 -0.748933 6 C py + + + center of mass + -------------- + x = 0.16049406 y = -0.23510843 z = 0.10018210 + + moments of inertia (a.u.) + ------------------ + 207.922738622333 -23.344278779324 -21.410252166246 + -23.344278779324 245.975966016054 73.136162527828 + -21.410252166246 73.136162527828 339.886980290349 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.163201 -2.105029 -2.105029 4.046857 + 1 0 1 0 0.052676 3.598167 3.598167 -7.143658 + 1 0 0 1 -0.089356 -1.313640 -1.313640 2.537925 + + 2 2 0 0 -19.175090 -71.121345 -71.121345 123.067599 + 2 1 1 0 0.434908 -7.249717 -7.249717 14.934342 + 2 1 0 1 0.029984 -6.506432 -6.506432 13.042848 + 2 0 2 0 -19.491771 -60.118472 -60.118472 100.745172 + 2 0 1 1 -0.451023 22.945026 22.945026 -46.341074 + 2 0 0 2 -20.480127 -30.292090 -30.292090 40.104053 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.258230 -1.552296 0.349107 -0.000256 0.000429 -0.003076 + 2 C 0.301383 -0.280027 0.249659 -0.001708 0.002787 -0.008862 + 3 H -2.910204 -2.092951 -1.548799 -0.001972 -0.001172 0.000243 + 4 H -3.681523 -0.272970 1.136120 0.001191 -0.000816 -0.001293 + 5 H -2.174423 -3.251787 1.508955 0.001257 0.002790 -0.001642 + 6 C 2.413283 -1.316168 1.117943 -0.001444 -0.000132 -0.009444 + 7 H 2.378747 -3.047775 2.188042 -0.002718 0.007468 0.000226 + 8 H 4.209994 -0.352142 0.916734 -0.001648 0.001080 -0.001391 + 9 H 0.056523 1.348301 -3.103442 0.009221 -0.024980 0.007635 + 10 C 0.369896 2.143758 -1.202907 -0.003001 0.005756 0.005683 + 11 H -1.021778 3.512752 -0.472348 0.001906 0.005082 0.012638 + 12 H 2.231535 3.041318 -1.170145 -0.000826 0.001709 -0.000717 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.36471868083527 - neb: sum0,sum0_old= 1.4687521672762095E-002 1.8524275354174311E-002 1 T 0.10000000000000002 + neb: final energy -156.36471818701602 + neb: sum0a,sum0b,sum0,sum0_old= 1.8520864930529915E-002 1.4687032736192544E-002 1.4687032736192544E-002 1.8520864930529915E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 171 2.7573634731933448E-002 neb: Path Energy # 8 - ---------------------------- - neb: 1 -156.37324321739513 - neb: 2 -156.36476248766260 - neb: 3 -156.33530781592742 - neb: 4 -156.27090061065360 - neb: 5 -156.20364373708617 - neb: 6 -156.20335849514424 - neb: 7 -156.27035171659259 - neb: 8 -156.33507103728635 - neb: 9 -156.36471868083527 - neb: 10 -156.37324274682101 + neb: ---------------------------- + neb: 1 -156.37324303279348 + neb: 2 -156.36476172148599 + neb: 3 -156.33530601609417 + neb: 4 -156.27089743293965 + neb: 5 -156.20364443918783 + neb: 6 -156.20335986366968 + neb: 7 -156.27035042261940 + neb: 8 -156.33507065101307 + neb: 9 -156.36471818701602 + neb: 10 -156.37324256572685 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321739513 +energy= -156.373243 C -1.300280 -0.634751 0.116911 C 0.005174 0.129343 0.001902 H -1.454897 -1.265552 -0.768832 @@ -46540,119 +75634,119 @@ C 0.058497 1.462640 0.021371 H -0.837380 2.067801 0.121336 H 0.999949 1.996997 -0.061952 12 - energy= -156.36476248766260 -C -1.285945 -0.659963 0.135192 -C 0.010150 0.117293 0.051888 -H -1.464924 -1.240477 -0.781599 -H -2.127963 0.016519 0.279590 -H -1.257579 -1.373352 0.965441 -C 1.241230 -0.722686 -0.074832 -H 1.323904 -1.447051 0.752796 -H 2.158285 -0.127074 -0.098010 -H 1.055441 -1.113965 -1.088792 -C 0.075284 1.438449 -0.053014 -H -0.804437 2.051702 0.050717 -H 1.031681 1.938758 -0.155825 +energy= -156.364762 +C -1.285939 -0.659961 0.135187 +C 0.010154 0.117302 0.051876 +H -1.464923 -1.240484 -0.781604 +H -2.127958 0.016519 0.279587 +H -1.257570 -1.373350 0.965443 +C 1.241230 -0.722687 -0.074829 +H 1.323897 -1.447045 0.752811 +H 2.158279 -0.127077 -0.098013 +H 1.055430 -1.113968 -1.088793 +C 0.075286 1.438456 -0.053004 +H -0.804439 2.051694 0.050713 +H 1.031678 1.938752 -0.155820 12 - 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energy= -156.27035171659259 -C -1.229040 -0.768765 0.174061 -C 0.129328 -0.099613 0.135081 -H -1.516434 -1.158550 -0.810572 -H -2.014784 -0.077167 0.485706 -H -1.191307 -1.601826 0.867571 -C 1.282274 -0.714661 0.407811 -H 1.289129 -1.589613 1.016870 -H 2.210395 -0.168895 0.271391 -H 0.338643 0.210295 -1.417359 -C 0.167835 1.211100 -0.520987 -H -0.640127 1.908594 -0.178882 -H 1.129214 1.727253 -0.447137 +energy= -156.270350 +C -1.229035 -0.768766 0.174055 +C 0.129332 -0.099621 0.135069 +H -1.516439 -1.158550 -0.810577 +H -2.014776 -0.077164 0.485708 +H -1.191304 -1.601825 0.867566 +C 1.282276 -0.714654 0.407823 +H 1.289125 -1.589611 1.016865 +H 2.210391 -0.168890 0.271395 +H 0.338634 0.210292 -1.417356 +C 0.167831 1.211100 -0.520991 +H -0.640124 1.908595 -0.178862 +H 1.129216 1.727246 -0.447142 12 - energy= -156.33507103728635 -C -1.213270 -0.792634 0.183368 -C 0.141246 -0.121854 0.158671 -H -1.523893 -1.133774 -0.815498 -H -1.986653 -0.107145 0.538578 -H -1.174944 -1.658331 0.837481 -C 1.280434 -0.704462 0.501191 -H 1.278214 -1.604511 1.080466 -H 2.218455 -0.177043 0.367463 -H 0.191968 0.478303 -1.525262 -C 0.183875 1.156775 -0.590720 -H -0.590968 1.873530 -0.227777 -H 1.150663 1.669297 -0.524407 +energy= -156.335071 +C -1.213265 -0.792634 0.183367 +C 0.141249 -0.121854 0.158668 +H -1.523897 -1.133774 -0.815501 +H -1.986649 -0.107146 0.538579 +H -1.174941 -1.658332 0.837476 +C 1.280436 -0.704464 0.501194 +H 1.278211 -1.604511 1.080468 +H 2.218453 -0.177042 0.367471 +H 0.191960 0.478302 -1.525267 +C 0.183874 1.156782 -0.590714 +H -0.590968 1.873531 -0.227773 +H 1.150664 1.669293 -0.524414 12 - energy= -156.36471868083527 -C -1.195009 -0.821441 0.184742 -C 0.159475 -0.148181 0.132118 -H -1.540011 -1.107543 -0.819583 -H -1.948183 -0.144453 0.601208 -H -1.150659 -1.720772 0.798508 -C 1.277050 -0.696487 0.591582 -H 1.258784 -1.612813 1.157864 -H 2.227838 -0.186347 0.485110 -H 0.029919 0.713495 -1.642269 -C 0.195741 1.134424 -0.636553 -H -0.540699 1.858868 -0.249965 -H 1.180880 1.609400 -0.619210 +energy= -156.364718 +C -1.195003 -0.821439 0.184739 +C 0.159485 -0.148184 0.132114 +H -1.540013 -1.107542 -0.819589 +H -1.948177 -0.144449 0.601209 +H -1.150655 -1.720771 0.798504 +C 1.277054 -0.696486 0.591590 +H 1.258778 -1.612812 1.157861 +H 2.227832 -0.186345 0.485115 +H 0.029911 0.713490 -1.642270 +C 0.195740 1.134427 -0.636551 +H -0.540702 1.858868 -0.249956 +H 1.180877 1.609395 -0.619214 12 - energy= -156.37324274682101 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -46666,14 +75760,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 171 2.7578412280060333E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -46681,17 +75775,20 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 8 -156.302972 -156.203644 -156.373243 -156.203358 0.27578 0.00337 0.00371 0.30259 4697.8 +@neb 8 -156.302970 -156.203644 -156.373243 -156.203360 0.02757 0.00639 0.00705 0.03026 55.6 - neb: iteration # 9 9 + it,converged= 8 F + neb: iteration # 9 neb: using fixed point - neb: ||,= 0.13229560184175201 0.15898286568927217 - neb: running internal beads + neb: ||,= 0.13235218069276389 0.15904744368006149 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -46701,6 +75798,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -46717,9 +75824,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -46748,7 +75855,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -46760,315 +75867,572 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 318.1 - Time prior to 1st pass: 318.1 + Time after variat. SCF: 56.0 + Time prior to 1st pass: 56.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.924D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3654035059 -2.76D+02 2.73D-04 1.29D-04 319.7 - d= 0,ls=0.0,diis 2 -156.3654278157 -2.43D-05 5.73D-05 2.71D-06 320.0 - d= 0,ls=0.0,diis 3 -156.3654279491 -1.33D-07 2.39D-05 2.75D-06 320.3 - d= 0,ls=0.0,diis 4 -156.3654282893 -3.40D-07 5.12D-06 3.16D-08 320.6 - d= 0,ls=0.0,diis 5 -156.3654282909 -1.66D-09 2.25D-06 2.40D-08 320.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3654282942 -3.25D-09 3.79D-07 2.44D-10 321.2 - d= 0,ls=0.0,diis 7 -156.3654282942 -3.83D-11 1.09D-07 7.34D-12 321.5 + d= 0,ls=0.0,diis 1 -156.3654029642 -2.76D+02 2.74D-04 1.29D-04 56.0 + d= 0,ls=0.0,diis 2 -156.3654273072 -2.43D-05 5.79D-05 2.90D-06 56.0 + d= 0,ls=0.0,diis 3 -156.3654273553 -4.81D-08 2.77D-05 3.58D-06 56.1 + d= 0,ls=0.0,diis 4 -156.3654277861 -4.31D-07 8.21D-06 1.35D-07 56.1 - Total DFT energy = -156.365428294215 - One electron energy = -446.279325630541 - Coulomb energy = 194.419291327516 - Exchange-Corr. energy = -24.609329790242 - Nuclear repulsion energy = 120.103935799052 + Total DFT energy = -156.365427786068 + One electron energy = -446.278896902711 + Coulomb energy = 194.418857700491 + Exchange-Corr. energy = -24.609319296494 + Nuclear repulsion energy = 120.103930712646 - Numeric. integr. density = 31.999999473667 + Numeric. integr. density = 31.999999472498 - Total iterative time = 3.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009711D+01 + Vector 1 Occ=2.000000D+00 E=-1.012600D+01 + MO Center= 8.2D-03, 1.2D-01, 5.7D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985309 2 C s 11 0.110312 2 C s + 15 -0.096645 2 C s 45 0.033824 10 C s + 1 -0.028732 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011348D+01 + MO Center= -1.2D+00, -6.6D-01, 1.3D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978509 1 C s 25 -0.121909 6 C s + 2 0.112033 1 C s 6 -0.095449 1 C s + 10 0.025409 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011127D+01 + MO Center= 1.2D+00, -7.2D-01, -7.3D-02, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.978477 6 C s 1 0.120525 1 C s + 26 0.111561 6 C s 30 -0.093117 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.009707D+01 MO Center= 7.5D-02, 1.4D+00, -5.2D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985216 10 C s + 40 0.985218 10 C s 41 0.106671 10 C s + 45 -0.082001 10 C s 15 0.025743 2 C s - Vector 5 Occ=2.000000D+00 E=-8.087579D-01 + Vector 5 Occ=2.000000D+00 E=-8.087638D-01 MO Center= 5.7D-02, 2.8D-02, 2.8D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333069 2 C s 30 0.250831 6 C s - 6 0.224666 1 C s 45 0.192997 10 C s - 11 0.170926 2 C s 10 -0.162818 2 C s + 15 0.333073 2 C s 30 0.250866 6 C s + 6 0.224653 1 C s 45 0.192969 10 C s + 11 0.170927 2 C s 10 -0.162819 2 C s + 41 0.111163 10 C s 25 -0.104729 6 C s + 26 0.103303 6 C s 40 -0.100587 10 C s - Vector 6 Occ=2.000000D+00 E=-6.919439D-01 + Vector 6 Occ=2.000000D+00 E=-6.919492D-01 MO Center= -3.1D-01, -5.9D-01, 4.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.513673 1 C s 30 -0.405005 6 C s - 1 -0.167474 1 C s 2 0.158127 1 C s + 6 0.513604 1 C s 30 -0.405129 6 C s + 1 -0.167453 1 C s 2 0.158105 1 C s + 12 -0.146931 2 C px 25 0.131919 6 C s + 26 -0.123730 6 C s 21 0.101957 4 H s + 19 0.094509 3 H s 23 0.094655 5 H s - Vector 7 Occ=2.000000D+00 E=-6.784477D-01 - MO Center= 2.2D-01, 4.0D-01, -2.1D-02, r^2= 2.7D+00 + Vector 7 Occ=2.000000D+00 E=-6.784479D-01 + MO Center= 2.1D-01, 4.0D-01, -2.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.415407 10 C s 30 -0.350394 6 C s - 6 -0.208860 1 C s 13 0.200209 2 C py - 41 0.173704 10 C s 40 -0.165338 10 C s + 45 0.415415 10 C s 30 -0.350245 6 C s + 6 -0.209031 1 C s 13 0.200224 2 C py + 41 0.173712 10 C s 40 -0.165347 10 C s + 25 0.114283 6 C s 26 -0.109523 6 C s + 49 0.099061 11 H s 51 0.092695 12 H s - Vector 8 Occ=2.000000D+00 E=-5.175318D-01 + Vector 8 Occ=2.000000D+00 E=-5.175313D-01 MO Center= 6.0D-02, 4.1D-01, 9.2D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.471196 2 C s 45 -0.275185 10 C s - 43 -0.208168 10 C py 30 -0.206186 6 C s - 6 -0.186123 1 C s 3 0.151568 1 C px - 27 -0.150185 6 C px + 15 0.471199 2 C s 45 -0.275180 10 C s + 43 -0.208132 10 C py 30 -0.206193 6 C s + 6 -0.186132 1 C s 3 0.151578 1 C px + 27 -0.150213 6 C px 11 0.136690 2 C s + 10 -0.133643 2 C s 51 -0.126697 12 H s - Vector 9 Occ=2.000000D+00 E=-4.516342D-01 + Vector 9 Occ=2.000000D+00 E=-4.516358D-01 MO Center= 6.2D-02, 3.2D-01, 3.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.259873 10 C px 12 0.191417 2 C px - 46 0.165312 10 C px 4 -0.164327 1 C py - 28 0.153657 6 C py + 42 0.259826 10 C px 12 0.191411 2 C px + 46 0.165275 10 C px 4 -0.164324 1 C py + 28 0.153661 6 C py 16 0.144815 2 C px + 49 -0.144126 11 H s 51 0.134152 12 H s + 34 -0.132142 7 H s 30 -0.123872 6 C s - Vector 10 Occ=2.000000D+00 E=-4.449880D-01 - MO Center= 7.5D-02, 1.8D-01, -3.0D-03, r^2= 3.4D+00 + Vector 10 Occ=2.000000D+00 E=-4.449907D-01 + MO Center= 7.6D-02, 1.8D-01, -3.1D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.228377 2 C py 43 -0.225912 10 C py - 27 0.200096 6 C px 3 -0.180777 1 C px - 17 0.158130 2 C py + 13 0.228358 2 C py 43 -0.225918 10 C py + 27 0.200087 6 C px 3 -0.180743 1 C px + 17 0.158125 2 C py 36 0.149534 8 H s + 45 -0.144121 10 C s 21 0.139815 4 H s + 31 0.138850 6 C px 47 -0.127067 10 C py - Vector 11 Occ=2.000000D+00 E=-4.391663D-01 + Vector 11 Occ=2.000000D+00 E=-4.391722D-01 MO Center= 1.7D-01, -6.0D-01, -3.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.264280 6 C pz 5 0.193859 1 C pz - 33 0.191498 6 C pz 38 -0.171251 9 H s - 39 -0.150128 9 H s + 29 0.264272 6 C pz 5 0.193812 1 C pz + 33 0.191493 6 C pz 38 -0.171246 9 H s + 39 -0.150119 9 H s 14 0.141786 2 C pz + 9 0.140549 1 C pz 23 0.135738 5 H s + 24 0.121035 5 H s 34 0.113345 7 H s - Vector 12 Occ=2.000000D+00 E=-3.903026D-01 + Vector 12 Occ=2.000000D+00 E=-3.903067D-01 MO Center= -4.5D-01, -9.2D-01, -3.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.313578 1 C pz 9 0.249588 1 C pz - 29 -0.228292 6 C pz 19 -0.201050 3 H s - 33 -0.187025 6 C pz 20 -0.185742 3 H s + 5 0.313592 1 C pz 9 0.249599 1 C pz + 29 -0.228273 6 C pz 19 -0.201059 3 H s + 33 -0.187011 6 C pz 20 -0.185751 3 H s + 23 0.149746 5 H s 34 -0.137002 7 H s + 38 0.136050 9 H s 24 0.134183 5 H s - Vector 13 Occ=2.000000D+00 E=-3.702933D-01 + Vector 13 Occ=2.000000D+00 E=-3.702935D-01 MO Center= -6.4D-01, -3.5D-02, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.286487 1 C py 8 0.227365 1 C py - 21 0.197148 4 H s 42 0.186360 10 C px - 22 0.184174 4 H s + 4 0.286458 1 C py 8 0.227345 1 C py + 21 0.197166 4 H s 42 0.186355 10 C px + 22 0.184192 4 H s 23 -0.144172 5 H s + 24 -0.142317 5 H s 51 0.142756 12 H s + 52 0.143025 12 H s 27 -0.137545 6 C px - Vector 14 Occ=2.000000D+00 E=-3.561028D-01 + Vector 14 Occ=2.000000D+00 E=-3.561094D-01 MO Center= 6.8D-01, -3.4D-01, -4.5D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.266693 6 C py 13 -0.230822 2 C py - 32 0.217817 6 C py 43 0.203155 10 C py - 37 0.195611 8 H s 36 0.191653 8 H s - 3 0.161986 1 C px + 28 0.266683 6 C py 13 -0.230870 2 C py + 32 0.217807 6 C py 43 0.203194 10 C py + 37 0.195574 8 H s 36 0.191623 8 H s + 3 0.161963 1 C px 17 -0.143148 2 C py + 35 -0.139659 7 H s 34 -0.128966 7 H s - Vector 15 Occ=2.000000D+00 E=-3.324420D-01 + Vector 15 Occ=2.000000D+00 E=-3.324469D-01 MO Center= 9.2D-02, 2.5D-01, -3.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.286401 2 C px 3 -0.212429 1 C px - 27 -0.208847 6 C px 16 0.201670 2 C px - 28 0.183714 6 C py 42 -0.183577 10 C px - 7 -0.173926 1 C px 50 0.173421 11 H s - 31 -0.159560 6 C px 46 -0.156170 10 C px + 12 0.286393 2 C px 3 -0.212431 1 C px + 27 -0.208839 6 C px 16 0.201659 2 C px + 28 0.183702 6 C py 42 -0.183605 10 C px + 7 -0.173928 1 C px 50 0.173425 11 H s + 31 -0.159555 6 C px 46 -0.156191 10 C px - Vector 16 Occ=2.000000D+00 E=-2.400067D-01 + Vector 16 Occ=2.000000D+00 E=-2.400041D-01 MO Center= 3.7D-02, 6.3D-01, -3.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.375905 10 C pz 44 0.348174 10 C pz - 18 0.315037 2 C pz 14 0.308475 2 C pz + 48 0.375889 10 C pz 44 0.348158 10 C pz + 18 0.315058 2 C pz 14 0.308493 2 C pz + 39 0.135465 9 H s 20 0.127514 3 H s + 24 -0.117037 5 H s 35 -0.104620 7 H s + 29 -0.092312 6 C pz 38 0.091137 9 H s - Vector 17 Occ=0.000000D+00 E= 3.885805D-02 + Vector 17 Occ=0.000000D+00 E= 3.885948D-02 MO Center= -1.1D-02, 5.5D-01, -2.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.639538 10 C pz 18 0.633210 2 C pz - 14 0.377587 2 C pz 20 0.350374 3 H s - 44 -0.336336 10 C pz 39 0.276749 9 H s - 24 -0.211035 5 H s 35 -0.204985 7 H s + 48 -0.639559 10 C pz 18 0.633193 2 C pz + 14 0.377580 2 C pz 20 0.350372 3 H s + 44 -0.336342 10 C pz 39 0.276741 9 H s + 24 -0.211040 5 H s 35 -0.204993 7 H s + 9 0.132348 1 C pz 6 -0.081738 1 C s - Vector 18 Occ=0.000000D+00 E= 1.171061D-01 + Vector 18 Occ=0.000000D+00 E= 1.171039D-01 MO Center= 7.9D-02, -4.9D-01, -3.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.247029 6 C s 6 1.212070 1 C s - 39 -0.716185 9 H s 24 -0.664705 5 H s - 35 -0.660206 7 H s 20 -0.639222 3 H s - 45 0.615951 10 C s 37 -0.605268 8 H s - 22 -0.595648 4 H s 52 -0.506708 12 H s + 30 1.247116 6 C s 6 1.212038 1 C s + 39 -0.716282 9 H s 24 -0.664731 5 H s + 35 -0.660282 7 H s 20 -0.639246 3 H s + 45 0.615840 10 C s 37 -0.605233 8 H s + 22 -0.595566 4 H s 52 -0.506596 12 H s - Vector 19 Occ=0.000000D+00 E= 1.528555D-01 + Vector 19 Occ=0.000000D+00 E= 1.528527D-01 MO Center= 2.9D-01, -2.1D-01, 3.3D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.880410 8 H s 22 0.841459 4 H s - 32 -0.728973 6 C py 39 -0.677650 9 H s - 35 -0.661478 7 H s 8 -0.648575 1 C py - 52 0.560154 12 H s 47 -0.476449 10 C py - 24 -0.466623 5 H s 45 -0.443994 10 C s + 37 0.880560 8 H s 22 0.841530 4 H s + 32 -0.728966 6 C py 39 -0.677602 9 H s + 35 -0.661393 7 H s 8 -0.648512 1 C py + 52 0.560143 12 H s 47 -0.476467 10 C py + 24 -0.466479 5 H s 45 -0.443979 10 C s - Vector 20 Occ=0.000000D+00 E= 1.690217D-01 + Vector 20 Occ=0.000000D+00 E= 1.690246D-01 MO Center= -1.9D-01, 7.1D-01, 8.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.013862 11 H s 52 -0.925625 12 H s - 46 0.844423 10 C px 22 0.739656 4 H s - 7 0.676746 1 C px 37 -0.488054 8 H s - 31 0.483374 6 C px 24 -0.440452 5 H s - 35 0.382964 7 H s 16 0.344955 2 C px + 50 1.013816 11 H s 52 -0.925531 12 H s + 46 0.844345 10 C px 22 0.739665 4 H s + 7 0.676764 1 C px 37 -0.488051 8 H s + 31 0.483398 6 C px 24 -0.440556 5 H s + 35 0.383080 7 H s 16 0.345021 2 C px - Vector 21 Occ=0.000000D+00 E= 1.825350D-01 + Vector 21 Occ=0.000000D+00 E= 1.825308D-01 MO Center= -2.1D-01, -9.1D-01, 1.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.799101 1 C s 30 -1.472286 6 C s - 24 -0.981499 5 H s 20 -0.854793 3 H s - 39 0.776682 9 H s 37 0.721085 8 H s - 22 -0.644742 4 H s 35 0.613705 7 H s - 8 -0.300258 1 C py 16 0.273488 2 C px + 6 1.799017 1 C s 30 -1.472273 6 C s + 24 -0.981498 5 H s 20 -0.854775 3 H s + 39 0.776753 9 H s 37 0.721191 8 H s + 22 -0.644712 4 H s 35 0.613546 7 H s + 8 -0.300289 1 C py 16 0.273450 2 C px - Vector 22 Occ=0.000000D+00 E= 1.899558D-01 - MO Center= 8.3D-02, -4.5D-01, -1.6D-01, r^2= 5.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.899525D-01 + MO Center= 8.3D-02, -4.6D-01, -1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.942316 6 C pz 39 0.924613 9 H s - 45 0.880511 10 C s 35 -0.871230 7 H s - 20 0.757287 3 H s 9 0.728902 1 C pz - 24 -0.676405 5 H s 52 -0.582496 12 H s - 50 -0.540794 11 H s 18 -0.468016 2 C pz + 33 0.942684 6 C pz 39 0.924796 9 H s + 45 0.879526 10 C s 35 -0.871781 7 H s + 20 0.757507 3 H s 9 0.729129 1 C pz + 24 -0.676575 5 H s 52 -0.581989 12 H s + 50 -0.540136 11 H s 18 -0.468173 2 C pz - Vector 23 Occ=0.000000D+00 E= 1.995327D-01 + Vector 23 Occ=0.000000D+00 E= 1.995366D-01 MO Center= 2.1D-01, 6.2D-01, 1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.614816 10 C s 50 -0.968390 11 H s - 30 -0.954242 6 C s 52 -0.923210 12 H s - 37 0.745378 8 H s 35 0.602142 7 H s - 6 -0.569206 1 C s 24 0.568295 5 H s - 9 -0.537301 1 C pz 33 -0.490828 6 C pz + 45 1.615432 10 C s 50 -0.968774 11 H s + 30 -0.954483 6 C s 52 -0.923663 12 H s + 37 0.745527 8 H s 35 0.601685 7 H s + 6 -0.569607 1 C s 24 0.567795 5 H s + 9 -0.536664 1 C pz 33 -0.490358 6 C pz - Vector 24 Occ=0.000000D+00 E= 2.087436D-01 + Vector 24 Occ=0.000000D+00 E= 2.087384D-01 MO Center= -2.3D-01, -1.1D+00, -1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.176981 3 H s 9 1.013412 1 C pz - 39 -0.960167 9 H s 35 0.905519 7 H s - 33 -0.885280 6 C pz 24 -0.865163 5 H s - 15 0.356010 2 C s 30 -0.297018 6 C s - 22 -0.264812 4 H s 5 0.261778 1 C pz + 20 1.177086 3 H s 9 1.013573 1 C pz + 39 -0.959966 9 H s 35 0.905355 7 H s + 33 -0.885081 6 C pz 24 -0.865355 5 H s + 15 0.356044 2 C s 30 -0.296990 6 C s + 22 -0.264865 4 H s 5 0.261827 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.355331D-01 - MO Center= -1.0D-01, 2.4D-01, 1.4D-01, r^2= 6.1D+00 + Vector 25 Occ=0.000000D+00 E= 2.355341D-01 + MO Center= -1.1D-01, 2.4D-01, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.100945 4 H s 37 -0.975093 8 H s - 8 -0.863960 1 C py 32 0.855877 6 C py - 50 -0.854959 11 H s 52 0.670829 12 H s - 46 -0.629348 10 C px 30 0.625236 6 C s - 24 -0.613879 5 H s 35 0.598222 7 H s + 22 1.100965 4 H s 37 -0.975003 8 H s + 8 -0.863970 1 C py 32 0.855881 6 C py + 50 -0.855044 11 H s 52 0.670819 12 H s + 46 -0.629366 10 C px 30 0.625380 6 C s + 24 -0.613840 5 H s 35 0.598158 7 H s - Vector 26 Occ=0.000000D+00 E= 2.570665D-01 + Vector 26 Occ=0.000000D+00 E= 2.570589D-01 MO Center= -7.8D-02, -3.6D-01, -3.0D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.878804 2 C s 30 -1.099984 6 C s - 6 -1.086703 1 C s 31 1.086448 6 C px - 7 -0.991064 1 C px 45 -0.743959 10 C s - 17 -0.699288 2 C py 8 -0.563263 1 C py - 47 0.371487 10 C py 39 0.368618 9 H s + 15 2.878679 2 C s 30 -1.099911 6 C s + 6 -1.086655 1 C s 31 1.086462 6 C px + 7 -0.991026 1 C px 45 -0.744036 10 C s + 17 -0.699303 2 C py 8 -0.563289 1 C py + 47 0.371399 10 C py 39 0.368633 9 H s - Vector 27 Occ=0.000000D+00 E= 3.449075D-01 + Vector 27 Occ=0.000000D+00 E= 3.449036D-01 MO Center= 1.2D-01, 2.0D-01, -5.1D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.374923 2 C px 46 -1.498647 10 C px - 30 -1.270011 6 C s 52 1.155371 12 H s - 6 1.141434 1 C s 50 -1.106161 11 H s - 7 0.971946 1 C px 31 0.970783 6 C px - 32 -0.956449 6 C py 8 0.905296 1 C py + 16 2.374842 2 C px 46 -1.498741 10 C px + 30 -1.269898 6 C s 52 1.155474 12 H s + 6 1.141415 1 C s 50 -1.106267 11 H s + 7 0.971949 1 C px 31 0.970712 6 C px + 32 -0.956388 6 C py 8 0.905273 1 C py - Vector 28 Occ=0.000000D+00 E= 4.344464D-01 + Vector 28 Occ=0.000000D+00 E= 4.344477D-01 MO Center= 7.3D-02, 1.2D+00, -4.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.109079 2 C py 45 -2.934476 10 C s - 47 2.868178 10 C py 15 2.339117 2 C s - 31 -0.910527 6 C px 7 0.842854 1 C px - 37 0.653615 8 H s 22 0.601544 4 H s - 6 0.452364 1 C s 8 -0.444123 1 C py + 17 3.109038 2 C py 45 -2.934475 10 C s + 47 2.868170 10 C py 15 2.339169 2 C s + 31 -0.910489 6 C px 7 0.842830 1 C px + 37 0.653601 8 H s 22 0.601535 4 H s + 6 0.452348 1 C s 8 -0.444118 1 C py - Vector 29 Occ=0.000000D+00 E= 6.496337D-01 + Vector 29 Occ=0.000000D+00 E= 6.496289D-01 MO Center= -2.3D-02, -6.1D-01, 3.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.635990 6 C px 8 0.506826 1 C py - 7 -0.485035 1 C px 27 -0.470077 6 C px - 3 0.432736 1 C px 21 -0.361465 4 H s - 36 -0.355499 8 H s 15 0.339789 2 C s - 43 0.322710 10 C py 4 -0.310935 1 C py + 31 0.636059 6 C px 8 0.506779 1 C py + 7 -0.485067 1 C px 27 -0.470102 6 C px + 3 0.432766 1 C px 21 -0.361453 4 H s + 36 -0.355506 8 H s 15 0.339820 2 C s + 43 0.322672 10 C py 4 -0.310904 1 C py + + Vector 30 Occ=0.000000D+00 E= 6.888653D-01 + MO Center= -6.0D-01, -1.1D-01, 2.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.765250 1 C px 8 0.711513 1 C py + 46 -0.683693 10 C px 32 -0.587798 6 C py + 3 -0.500005 1 C px 17 0.502057 2 C py + 4 -0.479381 1 C py 16 0.424198 2 C px + 6 0.360688 1 C s 28 0.352935 6 C py + + Vector 31 Occ=0.000000D+00 E= 7.085864D-01 + MO Center= 2.1D-01, 2.6D-01, -4.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.603390 6 C px 44 -0.575454 10 C pz + 9 0.565073 1 C pz 48 0.566995 10 C pz + 17 -0.524163 2 C py 14 -0.468221 2 C pz + 33 0.446560 6 C pz 32 -0.377979 6 C py + 5 -0.308155 1 C pz 27 -0.301826 6 C px + + Vector 32 Occ=0.000000D+00 E= 7.192728D-01 + MO Center= 3.0D-01, -9.8D-02, 6.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.900552 2 C py 7 0.747789 1 C px + 31 -0.744207 6 C px 15 -0.549301 2 C s + 32 0.484129 6 C py 28 -0.478605 6 C py + 27 0.468357 6 C px 45 -0.442754 10 C s + 43 0.414209 10 C py 3 -0.405919 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.676842D-01 + MO Center= 1.2D-01, -4.2D-01, 6.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.136754 6 C pz 9 -0.890443 1 C pz + 29 -0.648342 6 C pz 5 0.527649 1 C pz + 17 -0.372001 2 C py 38 0.343545 9 H s + 19 -0.333365 3 H s 23 0.308047 5 H s + 48 0.277989 10 C pz 30 -0.270165 6 C s + + Vector 34 Occ=0.000000D+00 E= 8.179102D-01 + MO Center= 1.4D-01, 4.7D-01, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.857308 2 C py 48 0.782359 10 C pz + 44 -0.746474 10 C pz 45 -0.689921 10 C s + 8 -0.514508 1 C py 33 -0.492742 6 C pz + 18 -0.402933 2 C pz 14 0.390360 2 C pz + 32 -0.375317 6 C py 30 0.372293 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.417016D-01 + MO Center= 3.4D-01, 1.5D-01, 8.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.011891 2 C px 7 0.675123 1 C px + 12 -0.667072 2 C px 45 -0.612881 10 C s + 32 -0.573025 6 C py 17 0.533253 2 C py + 31 0.445594 6 C px 6 0.430559 1 C s + 36 -0.416017 8 H s 49 0.392852 11 H s + + Vector 36 Occ=0.000000D+00 E= 8.545740D-01 + MO Center= 1.2D-01, 1.1D+00, 3.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.659452 12 H s 16 0.632637 2 C px + 47 0.601644 10 C py 7 0.466157 1 C px + 43 -0.463586 10 C py 49 -0.465184 11 H s + 13 -0.434571 2 C py 45 0.412260 10 C s + 8 0.395301 1 C py 12 -0.392234 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.763773D-01 + MO Center= -4.5D-01, 8.5D-02, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.483835 2 C py 18 0.895786 2 C pz + 8 -0.797941 1 C py 31 -0.762091 6 C px + 45 -0.756539 10 C s 9 -0.716865 1 C pz + 30 0.695234 6 C s 14 -0.530026 2 C pz + 16 -0.471548 2 C px 6 0.463243 1 C s + + Vector 38 Occ=0.000000D+00 E= 9.320610D-01 + MO Center= -3.6D-02, -3.0D-01, -9.8D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.404976 6 C pz 9 1.265624 1 C pz + 17 1.176440 2 C py 18 -1.164938 2 C pz + 45 -0.865093 10 C s 24 -0.702414 5 H s + 35 -0.702823 7 H s 8 -0.687360 1 C py + 29 -0.588060 6 C pz 5 -0.540116 1 C pz + + Vector 39 Occ=0.000000D+00 E= 9.788777D-01 + MO Center= -2.5D-01, -7.9D-01, -6.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.233626 2 C py 45 -0.824713 10 C s + 8 -0.705629 1 C py 20 -0.605659 3 H s + 19 0.535994 3 H s 7 0.474351 1 C px + 38 0.475489 9 H s 13 -0.463635 2 C py + 23 0.462102 5 H s 35 -0.459026 7 H s + + Vector 40 Occ=0.000000D+00 E= 9.923591D-01 + MO Center= 3.6D-01, -7.6D-02, -3.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.432837 2 C px 32 -1.292555 6 C py + 8 1.129259 1 C py 37 0.934719 8 H s + 46 -0.821581 10 C px 6 0.793742 1 C s + 31 -0.746510 6 C px 52 0.698611 12 H s + 22 -0.667817 4 H s 30 -0.667338 6 C s + + Vector 41 Occ=0.000000D+00 E= 1.042029D+00 + MO Center= -2.4D-01, -7.2D-01, -7.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.835755 3 H s 18 0.705591 2 C pz + 19 -0.633322 3 H s 46 0.625870 10 C px + 39 0.529225 9 H s 52 -0.523999 12 H s + 23 0.518114 5 H s 35 -0.515060 7 H s + 34 0.486452 7 H s 24 -0.471584 5 H s + + Vector 42 Occ=0.000000D+00 E= 1.057761D+00 + MO Center= -4.7D-02, 7.7D-01, 7.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.733575 10 C px 52 -1.244417 12 H s + 50 1.221617 11 H s 42 -0.862351 10 C px + 24 0.767288 5 H s 8 0.642765 1 C py + 32 -0.626095 6 C py 37 0.550593 8 H s + 35 -0.520932 7 H s 31 -0.399410 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.084695D+00 + MO Center= 1.3D-01, -4.6D-01, -3.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.837060 9 H s 36 0.709826 8 H s + 20 -0.690355 3 H s 16 0.654734 2 C px + 21 -0.597904 4 H s 38 -0.567748 9 H s + 19 0.531616 3 H s 37 -0.525464 8 H s + 33 0.496589 6 C pz 6 0.447378 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.087098D+00 + MO Center= -1.6D-01, -8.5D-01, 2.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.817763 5 H s 39 0.779529 9 H s + 35 -0.745549 7 H s 46 -0.747337 10 C px + 23 -0.638575 5 H s 34 0.632604 7 H s + 20 -0.553180 3 H s 21 0.538504 4 H s + 9 -0.513270 1 C pz 38 -0.478501 9 H s + + Vector 45 Occ=0.000000D+00 E= 1.117427D+00 + MO Center= -4.1D-01, -3.5D-02, 9.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.123145 4 H s 21 -0.778591 4 H s + 36 -0.638432 8 H s 45 0.624335 10 C s + 50 -0.593590 11 H s 7 0.573627 1 C px + 17 -0.562327 2 C py 6 -0.550834 1 C s + 37 0.543398 8 H s 47 0.530096 10 C py + + Vector 46 Occ=0.000000D+00 E= 1.144177D+00 + MO Center= 7.1D-01, -2.2D-01, -6.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.392422 2 C py 31 -1.273642 6 C px + 47 1.058909 10 C py 37 1.021380 8 H s + 52 -0.639160 12 H s 35 0.584744 7 H s + 6 0.563920 1 C s 45 -0.527178 10 C s + 50 -0.511242 11 H s 38 -0.497646 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.166790D+00 + MO Center= -2.0D-01, -8.4D-02, 4.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.938243 2 C py 45 -1.530812 10 C s + 47 1.432427 10 C py 7 1.029692 1 C px + 30 0.920131 6 C s 13 -0.722519 2 C py + 50 -0.648665 11 H s 15 0.600977 2 C s + 52 -0.550295 12 H s 23 -0.537212 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431430D+00 + MO Center= 1.3D-02, 5.2D-01, -3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.359048 10 C s 41 -1.270058 10 C s + 17 -0.984560 2 C py 11 -0.928600 2 C s + 15 0.883221 2 C s 52 -0.634669 12 H s + 50 -0.612076 11 H s 2 -0.555229 1 C s + 30 0.518404 6 C s 26 -0.510757 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.514105D+00 + MO Center= -8.4D-03, 7.6D-01, -9.2D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.053183 2 C px 46 -2.861800 10 C px + 30 -1.643046 6 C s 6 1.343159 1 C s + 50 -0.816602 11 H s 12 -0.802040 2 C px + 8 0.774466 1 C py 32 -0.745636 6 C py + 51 0.690037 12 H s 52 0.682543 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.756559D+00 + MO Center= 5.2D-02, 3.6D-01, -4.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.554671 10 C s 6 -2.252656 1 C s + 17 -1.860722 2 C py 30 -1.782031 6 C s + 15 -1.545019 2 C s 41 -1.269767 10 C s + 47 -1.179323 10 C py 2 1.018612 1 C s + 26 0.975511 6 C s 11 0.650789 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.897368D+00 + MO Center= 1.9D-01, 2.3D-02, 4.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.155564 2 C s 30 -2.991047 6 C s + 45 -2.503183 10 C s 6 -2.067544 1 C s + 11 -1.657162 2 C s 26 1.060354 6 C s + 47 0.794388 10 C py 2 0.720803 1 C s + 32 -0.723519 6 C py 41 0.533412 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.048099D+00 + MO Center= -1.6D-01, -6.9D-01, 5.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.340692 1 C s 30 -3.785473 6 C s + 16 2.878392 2 C px 2 -1.567106 1 C s + 26 1.426428 6 C s 46 -0.997916 10 C px + 7 0.815038 1 C px 31 0.708900 6 C px + 32 -0.553882 6 C py 15 -0.493215 2 C s center of mass -------------- - x = 0.01247746 y = 0.02831892 z = 0.02399902 + x = 0.01248114 y = 0.02832744 z = 0.02399869 moments of inertia (a.u.) ------------------ - 197.131524719587 -4.454105646427 16.251386899576 - -4.454105646427 213.524674495145 5.997863755229 - 16.251386899576 5.997863755229 383.635085341073 + 197.132744970199 -4.453961879328 16.250752110018 + -4.453961879328 213.523635975228 5.997267308044 + 16.250752110018 5.997267308044 383.635375367542 Multipole analysis of the density --------------------------------- @@ -47077,19 +76441,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.026542 -0.149404 -0.149404 0.272265 - 1 0 1 0 -0.191157 0.117401 0.117401 -0.425960 - 1 0 0 1 -0.021500 -0.308335 -0.308335 0.595170 + 1 1 0 0 -0.026553 -0.149456 -0.149456 0.272359 + 1 0 1 0 -0.190912 0.117416 0.117416 -0.425743 + 1 0 0 1 -0.021541 -0.308351 -0.308351 0.595161 - 2 2 0 0 -18.908619 -74.959970 -74.959970 131.011320 - 2 1 1 0 0.192795 -1.450339 -1.450339 3.093474 - 2 1 0 1 -0.075627 5.118494 5.118494 -10.312615 - 2 0 2 0 -19.469181 -68.734212 -68.734212 117.999243 - 2 0 1 1 -0.150454 1.795496 1.795496 -3.741447 - 2 0 0 2 -20.676003 -16.734049 -16.734049 12.792095 + 2 2 0 0 -18.908473 -74.959531 -74.959531 131.010589 + 2 1 1 0 0.192779 -1.450318 -1.450318 3.093416 + 2 1 0 1 -0.075637 5.118286 5.118286 -10.312208 + 2 0 2 0 -19.468583 -68.734187 -68.734187 117.999791 + 2 0 1 1 -0.150556 1.795296 1.795296 -3.741149 + 2 0 0 2 -20.675882 -16.734001 -16.734001 12.792121 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -47110,28 +76535,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.430493 -1.247363 0.259442 0.001146 -0.001697 -0.002324 - 2 C 0.016434 0.226436 0.107760 0.002486 -0.004802 -0.004403 - 3 H -2.766851 -2.340943 -1.477912 -0.002262 -0.001395 -0.000308 - 4 H -4.022873 0.029870 0.534083 0.003354 -0.000595 -0.000621 - 5 H -2.374966 -2.601696 1.824131 0.000400 0.000399 -0.001574 - 6 C 2.343661 -1.362686 -0.144475 0.001335 -0.002359 0.005667 - 7 H 2.497672 -2.742484 1.410167 0.001979 0.004452 0.012166 - 8 H 4.077998 -0.238850 -0.176600 0.001045 -0.001706 0.000460 - 9 H 2.003426 -2.107890 -2.054584 -0.015703 0.020420 -0.004678 - 10 C 0.141811 2.722418 -0.097477 0.001571 -0.004871 -0.007638 - 11 H -1.522404 3.881519 0.085931 0.004039 -0.005300 0.003721 - 12 H 1.951788 3.661681 -0.301548 0.000610 -0.002546 -0.000470 + 1 C -2.430484 -1.247359 0.259434 0.001145 -0.001694 -0.002321 + 2 C 0.016438 0.226456 0.107742 0.002490 -0.004803 -0.004403 + 3 H -2.766847 -2.340955 -1.477924 -0.002263 -0.001396 -0.000310 + 4 H -4.022862 0.029869 0.534079 0.003354 -0.000595 -0.000620 + 5 H -2.374945 -2.601694 1.824134 0.000399 0.000399 -0.001573 + 6 C 2.343662 -1.362688 -0.144469 0.001338 -0.002356 0.005672 + 7 H 2.497655 -2.742474 1.410191 0.001980 0.004451 0.012165 + 8 H 4.077985 -0.238855 -0.176604 0.001042 -0.001707 0.000460 + 9 H 2.003407 -2.107897 -2.054585 -0.015702 0.020418 -0.004682 + 10 C 0.141814 2.722440 -0.097458 0.001571 -0.004864 -0.007637 + 11 H -1.522406 3.881503 0.085918 0.004040 -0.005302 0.003721 + 12 H 1.951782 3.661666 -0.301540 0.000606 -0.002549 -0.000471 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.36542829421501 + neb: final energy -156.36542778606758 neb: running bead 3 NWChem DFT Module @@ -47141,6 +76566,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -47157,9 +76592,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -47188,7 +76623,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -47200,316 +76635,574 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 322.2 - Time prior to 1st pass: 322.2 + Time after variat. SCF: 56.4 + Time prior to 1st pass: 56.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.936D+05 #integrals = 8.834D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3374254245 -2.77D+02 5.38D-04 5.12D-04 323.0 - d= 0,ls=0.0,diis 2 -156.3375270845 -1.02D-04 1.73D-04 3.29D-05 323.3 - d= 0,ls=0.0,diis 3 -156.3375279169 -8.32D-07 7.77D-05 3.10D-05 323.6 - d= 0,ls=0.0,diis 4 -156.3375318028 -3.89D-06 9.64D-06 1.85D-07 323.9 - d= 0,ls=0.0,diis 5 -156.3375318169 -1.41D-08 5.27D-06 9.95D-08 324.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3375318296 -1.27D-08 1.40D-06 5.74D-09 324.5 - d= 0,ls=0.0,diis 7 -156.3375318304 -8.33D-10 2.84D-07 5.29D-11 324.8 + d= 0,ls=0.0,diis 1 -156.3374243764 -2.77D+02 5.38D-04 5.13D-04 56.4 + d= 0,ls=0.0,diis 2 -156.3375261539 -1.02D-04 1.72D-04 3.29D-05 56.5 + d= 0,ls=0.0,diis 3 -156.3375270040 -8.50D-07 7.71D-05 3.08D-05 56.5 + d= 0,ls=0.0,diis 4 -156.3375308641 -3.86D-06 8.59D-06 1.49D-07 56.5 + d= 0,ls=0.0,diis 5 -156.3375308793 -1.52D-08 4.38D-06 5.85D-08 56.6 - Total DFT energy = -156.337531830424 - One electron energy = -447.460438236098 - Coulomb energy = 195.002293208754 - Exchange-Corr. energy = -24.603636867747 - Nuclear repulsion energy = 120.724250064667 + Total DFT energy = -156.337530879254 + One electron energy = -447.460353219912 + Coulomb energy = 195.002171319203 + Exchange-Corr. energy = -24.603639793506 + Nuclear repulsion energy = 120.724290814961 - Numeric. integr. density = 31.999972641748 + Numeric. integr. density = 31.999972642168 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009221D+01 + Vector 1 Occ=2.000000D+00 E=-1.012656D+01 + MO Center= 1.1D-02, 1.1D-01, 9.9D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985245 2 C s 11 0.111036 2 C s + 15 -0.098238 2 C s 45 0.033502 10 C s + 1 -0.032885 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011641D+01 + MO Center= 1.1D+00, -7.2D-01, -1.9D-02, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.967360 6 C s 1 -0.192258 1 C s + 26 0.110514 6 C s 30 -0.091430 6 C s + 6 0.028910 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011499D+01 + MO Center= -1.2D+00, -6.9D-01, 1.5D-01, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.966869 1 C s 25 0.190851 6 C s + 2 0.109897 1 C s 6 -0.091067 1 C s + 10 0.036422 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009220D+01 MO Center= 9.2D-02, 1.4D+00, -1.3D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985361 10 C s + 40 0.985362 10 C s 41 0.106924 10 C s + 45 -0.082386 10 C s 15 0.025671 2 C s - Vector 5 Occ=2.000000D+00 E=-8.173140D-01 - MO Center= 1.1D-01, -5.0D-03, -1.0D-02, r^2= 1.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.173180D-01 + MO Center= 1.1D-01, -5.0D-03, -1.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.349151 2 C s 30 0.254653 6 C s - 6 0.206022 1 C s 45 0.177111 10 C s - 11 0.167853 2 C s 10 -0.164245 2 C s + 15 0.349155 2 C s 30 0.254656 6 C s + 6 0.206024 1 C s 45 0.177098 10 C s + 11 0.167854 2 C s 10 -0.164246 2 C s + 25 -0.107970 6 C s 41 0.107553 10 C s + 26 0.105861 6 C s 40 -0.097057 10 C s - Vector 6 Occ=2.000000D+00 E=-6.946313D-01 + Vector 6 Occ=2.000000D+00 E=-6.946346D-01 MO Center= -5.4D-01, -5.5D-01, 8.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548275 1 C s 30 -0.336482 6 C s - 1 -0.178774 1 C s 2 0.168883 1 C s + 6 0.548271 1 C s 30 -0.336496 6 C s + 1 -0.178773 1 C s 2 0.168882 1 C s + 12 -0.148373 2 C px 25 0.110043 6 C s + 21 0.107914 4 H s 26 -0.102937 6 C s + 23 0.101931 5 H s 19 0.101252 3 H s - Vector 7 Occ=2.000000D+00 E=-6.760848D-01 + Vector 7 Occ=2.000000D+00 E=-6.760845D-01 MO Center= 3.5D-01, 4.2D-01, -3.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.416337 10 C s 30 0.388107 6 C s - 13 -0.201412 2 C py 41 -0.172433 10 C s - 40 0.165308 10 C s + 45 -0.416332 10 C s 30 0.388091 6 C s + 13 -0.201420 2 C py 41 -0.172435 10 C s + 40 0.165310 10 C s 25 -0.127203 6 C s + 6 0.124766 1 C s 26 0.122387 6 C s + 49 -0.103310 11 H s 51 -0.089404 12 H s - Vector 8 Occ=2.000000D+00 E=-5.167941D-01 + Vector 8 Occ=2.000000D+00 E=-5.167926D-01 MO Center= 1.8D-01, 2.6D-01, 2.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.474220 2 C s 45 -0.267083 10 C s - 30 -0.236268 6 C s 43 -0.191855 10 C py - 6 -0.186421 1 C s 27 -0.163662 6 C px - 3 0.150864 1 C px + 15 0.474220 2 C s 45 -0.267082 10 C s + 30 -0.236273 6 C s 43 -0.191837 10 C py + 6 -0.186425 1 C s 27 -0.163669 6 C px + 3 0.150872 1 C px 10 -0.127943 2 C s + 11 0.127072 2 C s 51 -0.122469 12 H s - Vector 9 Occ=2.000000D+00 E=-4.614531D-01 + Vector 9 Occ=2.000000D+00 E=-4.614553D-01 MO Center= 3.2D-01, -2.8D-01, 3.7D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.212290 6 C pz 42 -0.172205 10 C px - 34 0.162294 7 H s 33 0.160227 6 C pz + 29 0.212316 6 C pz 42 -0.172166 10 C px + 34 0.162296 7 H s 33 0.160244 6 C pz + 12 -0.141023 2 C px 4 0.133405 1 C py + 35 0.122595 7 H s 38 -0.117899 9 H s + 14 0.117030 2 C pz 19 -0.117377 3 H s - Vector 10 Occ=2.000000D+00 E=-4.454672D-01 - MO Center= 7.7D-03, 2.5D-01, 4.3D-02, r^2= 3.3D+00 + Vector 10 Occ=2.000000D+00 E=-4.454669D-01 + MO Center= 7.6D-03, 2.5D-01, 4.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.236351 10 C py 13 0.229119 2 C py - 3 -0.186561 1 C px 27 0.184630 6 C px - 17 0.168811 2 C py 45 -0.167023 10 C s + 43 -0.236353 10 C py 13 0.229113 2 C py + 3 -0.186559 1 C px 27 0.184617 6 C px + 17 0.168811 2 C py 45 -0.167048 10 C s + 36 0.140917 8 H s 21 0.138595 4 H s + 47 -0.127871 10 C py 7 -0.126397 1 C px - Vector 11 Occ=2.000000D+00 E=-4.373073D-01 + Vector 11 Occ=2.000000D+00 E=-4.373096D-01 MO Center= -7.8D-02, 4.1D-02, -3.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.217682 10 C px 29 0.173763 6 C pz - 5 0.164502 1 C pz + 42 0.217696 10 C px 29 0.173735 6 C pz + 5 0.164485 1 C pz 23 0.145434 5 H s + 46 0.144467 10 C px 38 -0.141632 9 H s + 12 0.136817 2 C px 39 -0.135724 9 H s + 49 -0.134747 11 H s 4 -0.133868 1 C py - Vector 12 Occ=2.000000D+00 E=-3.933675D-01 + Vector 12 Occ=2.000000D+00 E=-3.933719D-01 MO Center= -6.4D-01, -7.8D-01, -6.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.311423 1 C pz 9 0.248578 1 C pz - 19 -0.216265 3 H s 20 -0.201090 3 H s - 29 -0.192181 6 C pz 33 -0.164283 6 C pz + 5 0.311427 1 C pz 9 0.248581 1 C pz + 19 -0.216268 3 H s 20 -0.201091 3 H s + 29 -0.192179 6 C pz 33 -0.164281 6 C pz + 38 0.121012 9 H s 34 -0.120069 7 H s + 23 0.113473 5 H s 35 -0.101469 7 H s - Vector 13 Occ=2.000000D+00 E=-3.722203D-01 - MO Center= -5.5D-01, 6.5D-03, 1.6D-01, r^2= 3.5D+00 + Vector 13 Occ=2.000000D+00 E=-3.722206D-01 + MO Center= -5.5D-01, 6.6D-03, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.283189 1 C py 8 0.224175 1 C py - 42 0.201664 10 C px 21 0.175547 4 H s - 23 -0.170210 5 H s 24 -0.168127 5 H s - 22 0.160140 4 H s 51 0.157166 12 H s - 52 0.156748 12 H s + 4 0.283178 1 C py 8 0.224169 1 C py + 42 0.201670 10 C px 21 0.175543 4 H s + 23 -0.170209 5 H s 24 -0.168127 5 H s + 22 0.160135 4 H s 51 0.157170 12 H s + 52 0.156751 12 H s 13 -0.144962 2 C py - Vector 14 Occ=2.000000D+00 E=-3.507785D-01 + Vector 14 Occ=2.000000D+00 E=-3.507803D-01 MO Center= 5.1D-01, -3.6D-01, 7.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.235406 1 C px 37 0.217546 8 H s - 36 0.199110 8 H s 28 0.198036 6 C py - 27 0.190191 6 C px 7 0.179920 1 C px - 13 -0.175762 2 C py 12 -0.165948 2 C px - 32 0.163624 6 C py 31 0.155322 6 C px + 3 0.235404 1 C px 37 0.217544 8 H s + 36 0.199111 8 H s 28 0.198040 6 C py + 27 0.190193 6 C px 7 0.179918 1 C px + 13 -0.175765 2 C py 12 -0.165945 2 C px + 32 0.163630 6 C py 31 0.155324 6 C px - Vector 15 Occ=2.000000D+00 E=-3.251560D-01 + Vector 15 Occ=2.000000D+00 E=-3.251558D-01 MO Center= 3.2D-01, 5.1D-02, -2.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.254383 6 C py 12 0.249008 2 C px - 32 0.202017 6 C py 16 0.187480 2 C px - 50 0.170851 11 H s 27 -0.157979 6 C px + 28 0.254385 6 C py 12 0.249004 2 C px + 32 0.202021 6 C py 16 0.187475 2 C px + 50 0.170857 11 H s 27 -0.157975 6 C px + 42 -0.149482 10 C px 49 0.149135 11 H s + 39 -0.143898 9 H s 3 -0.142325 1 C px - Vector 16 Occ=2.000000D+00 E=-2.321556D-01 + Vector 16 Occ=2.000000D+00 E=-2.321557D-01 MO Center= 1.0D-01, 6.1D-01, -1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.373898 10 C pz 44 0.344605 10 C pz - 18 0.312455 2 C pz 14 0.291129 2 C pz - 39 0.155125 9 H s + 48 0.373890 10 C pz 44 0.344599 10 C pz + 18 0.312467 2 C pz 14 0.291139 2 C pz + 39 0.155125 9 H s 29 -0.125846 6 C pz + 20 0.122431 3 H s 33 -0.112913 6 C pz + 38 0.103753 9 H s 24 -0.100697 5 H s - Vector 17 Occ=0.000000D+00 E= 3.764788D-02 + Vector 17 Occ=0.000000D+00 E= 3.765017D-02 MO Center= -4.0D-02, 5.1D-01, -8.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.652576 2 C pz 48 -0.621564 10 C pz - 20 0.421432 3 H s 14 0.377257 2 C pz - 39 0.324779 9 H s 44 -0.320042 10 C pz - 6 -0.160719 1 C s 9 0.151590 1 C pz - 24 -0.151349 5 H s + 18 0.652573 2 C pz 48 -0.621579 10 C pz + 20 0.421435 3 H s 14 0.377254 2 C pz + 39 0.324772 9 H s 44 -0.320047 10 C pz + 6 -0.160710 1 C s 9 0.151599 1 C pz + 24 -0.151361 5 H s 45 0.139357 10 C s - Vector 18 Occ=0.000000D+00 E= 1.040823D-01 + Vector 18 Occ=0.000000D+00 E= 1.040788D-01 MO Center= 4.8D-01, -8.0D-01, -1.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.267337 6 C s 39 -0.958183 9 H s - 6 0.893950 1 C s 35 -0.746657 7 H s - 24 -0.600189 5 H s 20 -0.518135 3 H s - 45 0.441816 10 C s 32 -0.397393 6 C py - 37 -0.363069 8 H s 52 -0.358128 12 H s + 30 1.267342 6 C s 39 -0.958259 9 H s + 6 0.893907 1 C s 35 -0.746642 7 H s + 24 -0.600178 5 H s 20 -0.518138 3 H s + 45 0.441751 10 C s 32 -0.397416 6 C py + 37 -0.363009 8 H s 52 -0.358060 12 H s - Vector 19 Occ=0.000000D+00 E= 1.433276D-01 + Vector 19 Occ=0.000000D+00 E= 1.433269D-01 MO Center= 2.8D-01, 1.2D-01, -1.9D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.974387 4 H s 37 0.945925 8 H s - 6 -0.872412 1 C s 52 0.671563 12 H s - 32 -0.580244 6 C py 39 -0.579696 9 H s - 45 -0.558422 10 C s 31 -0.513680 6 C px - 47 -0.494313 10 C py 35 -0.421148 7 H s + 22 0.974455 4 H s 37 0.945937 8 H s + 6 -0.872548 1 C s 52 0.671534 12 H s + 32 -0.580207 6 C py 39 -0.579655 9 H s + 45 -0.558417 10 C s 31 -0.513690 6 C px + 47 -0.494313 10 C py 35 -0.421075 7 H s - Vector 20 Occ=0.000000D+00 E= 1.695558D-01 + Vector 20 Occ=0.000000D+00 E= 1.695569D-01 MO Center= -1.5D-01, 6.6D-01, 7.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.017068 11 H s 52 -0.877085 12 H s - 22 0.847046 4 H s 46 0.828062 10 C px - 7 0.729028 1 C px 37 -0.557784 8 H s - 35 0.471562 7 H s 31 0.443227 6 C px - 33 -0.356678 6 C pz 16 0.286467 2 C px + 50 1.017008 11 H s 52 -0.877067 12 H s + 22 0.847052 4 H s 46 0.828024 10 C px + 7 0.729056 1 C px 37 -0.557833 8 H s + 35 0.471616 7 H s 31 0.443246 6 C px + 33 -0.356695 6 C pz 16 0.286495 2 C px - Vector 21 Occ=0.000000D+00 E= 1.761733D-01 + Vector 21 Occ=0.000000D+00 E= 1.761694D-01 MO Center= -2.3D-01, -1.1D+00, 2.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.420007 5 H s 6 -1.211512 1 C s - 39 -0.955032 9 H s 30 0.923514 6 C s - 33 -0.664203 6 C pz 8 0.653072 1 C py - 37 -0.622427 8 H s 9 -0.412593 1 C pz - 20 0.389119 3 H s 35 0.339943 7 H s + 24 1.420026 5 H s 6 -1.211480 1 C s + 39 -0.955025 9 H s 30 0.923434 6 C s + 33 -0.664226 6 C pz 8 0.653088 1 C py + 37 -0.622369 8 H s 9 -0.412615 1 C pz + 20 0.389095 3 H s 35 0.339999 7 H s - Vector 22 Occ=0.000000D+00 E= 1.824847D-01 + Vector 22 Occ=0.000000D+00 E= 1.824833D-01 MO Center= -1.6D-01, -6.1D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.388805 1 C s 20 -1.142126 3 H s - 35 1.072541 7 H s 33 -0.729841 6 C pz - 45 -0.661855 10 C s 30 -0.609574 6 C s - 52 0.567753 12 H s 22 -0.560076 4 H s - 9 -0.523982 1 C pz 50 0.396351 11 H s + 6 1.388767 1 C s 20 -1.142182 3 H s + 35 1.072559 7 H s 33 -0.729840 6 C pz + 45 -0.661721 10 C s 30 -0.609671 6 C s + 52 0.567701 12 H s 22 -0.560000 4 H s + 9 -0.524035 1 C pz 50 0.396256 11 H s - Vector 23 Occ=0.000000D+00 E= 2.018758D-01 + Vector 23 Occ=0.000000D+00 E= 2.018795D-01 MO Center= 6.1D-01, 7.8D-01, 9.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.675402 10 C s 30 -1.257456 6 C s - 50 -1.026060 11 H s 52 -0.993126 12 H s - 37 0.926099 8 H s 35 0.654363 7 H s - 33 -0.472169 6 C pz 17 -0.464934 2 C py - 6 -0.441252 1 C s 47 0.372663 10 C py + 45 1.675465 10 C s 30 -1.257510 6 C s + 50 -1.026093 11 H s 52 -0.993187 12 H s + 37 0.926115 8 H s 35 0.654287 7 H s + 33 -0.472100 6 C pz 17 -0.464977 2 C py + 6 -0.441295 1 C s 47 0.372699 10 C py - Vector 24 Occ=0.000000D+00 E= 2.104821D-01 + Vector 24 Occ=0.000000D+00 E= 2.104805D-01 MO Center= -6.8D-01, -9.4D-01, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.314519 3 H s 9 1.134311 1 C pz - 24 -0.822303 5 H s 35 0.710154 7 H s - 39 -0.687505 9 H s 22 -0.654961 4 H s - 33 -0.616341 6 C pz 15 0.508357 2 C s - 30 -0.498287 6 C s 37 0.336860 8 H s + 20 1.314484 3 H s 9 1.134309 1 C pz + 24 -0.822349 5 H s 35 0.710201 7 H s + 39 -0.687513 9 H s 22 -0.654940 4 H s + 33 -0.616361 6 C pz 15 0.508371 2 C s + 30 -0.498255 6 C s 37 0.336777 8 H s - Vector 25 Occ=0.000000D+00 E= 2.365693D-01 + Vector 25 Occ=0.000000D+00 E= 2.365696D-01 MO Center= -2.1D-01, 2.4D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.064437 4 H s 50 -0.971749 11 H s - 8 -0.857051 1 C py 37 -0.840013 8 H s - 32 0.822388 6 C py 24 -0.728993 5 H s - 30 0.694955 6 C s 35 0.694739 7 H s - 46 -0.648305 10 C px 52 0.622476 12 H s + 22 1.064440 4 H s 50 -0.971784 11 H s + 8 -0.857058 1 C py 37 -0.840007 8 H s + 32 0.822402 6 C py 24 -0.728926 5 H s + 30 0.695019 6 C s 35 0.694705 7 H s + 46 -0.648302 10 C px 52 0.622461 12 H s - Vector 26 Occ=0.000000D+00 E= 2.608781D-01 + Vector 26 Occ=0.000000D+00 E= 2.608734D-01 MO Center= -1.9D-01, -3.7D-01, 4.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.885255 2 C s 6 -1.158973 1 C s - 31 1.090070 6 C px 30 -1.025649 6 C s - 7 -1.013264 1 C px 17 -0.721494 2 C py - 45 -0.719386 10 C s 8 -0.640751 1 C py - 47 0.361193 10 C py 37 -0.352938 8 H s + 15 2.885177 2 C s 6 -1.158944 1 C s + 31 1.090071 6 C px 30 -1.025608 6 C s + 7 -1.013248 1 C px 17 -0.721506 2 C py + 45 -0.719408 10 C s 8 -0.640759 1 C py + 47 0.361133 10 C py 37 -0.352972 8 H s - Vector 27 Occ=0.000000D+00 E= 3.425833D-01 + Vector 27 Occ=0.000000D+00 E= 3.425826D-01 MO Center= 2.2D-01, 2.0D-01, -3.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.354603 2 C px 46 -1.483653 10 C px - 30 -1.388826 6 C s 52 1.187160 12 H s - 6 1.121154 1 C s 50 -1.076058 11 H s - 31 1.041330 6 C px 7 0.920976 1 C px - 32 -0.918133 6 C py 8 0.868065 1 C py + 16 2.354553 2 C px 46 -1.483711 10 C px + 30 -1.388770 6 C s 52 1.187226 12 H s + 6 1.121124 1 C s 50 -1.076116 11 H s + 31 1.041312 6 C px 7 0.920952 1 C px + 32 -0.918098 6 C py 8 0.868046 1 C py - Vector 28 Occ=0.000000D+00 E= 4.244982D-01 + Vector 28 Occ=0.000000D+00 E= 4.245030D-01 MO Center= 9.9D-02, 1.1D+00, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.061199 2 C py 45 -2.968494 10 C s - 47 2.773071 10 C py 15 2.340678 2 C s - 31 -0.879963 6 C px 7 0.821327 1 C px - 37 0.634714 8 H s 22 0.534537 4 H s - 48 -0.497850 10 C pz 6 0.473535 1 C s + 17 3.061200 2 C py 45 -2.968539 10 C s + 47 2.773105 10 C py 15 2.340765 2 C s + 31 -0.879938 6 C px 7 0.821320 1 C px + 37 0.634713 8 H s 22 0.534528 4 H s + 48 -0.497813 10 C pz 6 0.473540 1 C s - Vector 29 Occ=0.000000D+00 E= 6.497377D-01 + Vector 29 Occ=0.000000D+00 E= 6.497358D-01 MO Center= -4.2D-02, -6.6D-01, 6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.692252 6 C px 8 0.577639 1 C py - 27 -0.482300 6 C px 7 -0.443351 1 C px - 3 0.425753 1 C px 15 0.365103 2 C s - 21 -0.360519 4 H s 36 -0.336843 8 H s - 4 -0.320272 1 C py 43 0.304725 10 C py + 31 0.692272 6 C px 8 0.577634 1 C py + 27 -0.482305 6 C px 7 -0.443377 1 C px + 3 0.425775 1 C px 15 0.365137 2 C s + 21 -0.360513 4 H s 36 -0.336845 8 H s + 4 -0.320260 1 C py 43 0.304698 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.814993D-01 + MO Center= -7.2D-01, -1.6D-01, 4.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.815031 1 C px 17 0.699858 2 C py + 8 0.624610 1 C py 46 -0.585072 10 C px + 3 -0.529430 1 C px 32 -0.475957 6 C py + 4 -0.453465 1 C py 15 -0.445370 2 C s + 6 0.425953 1 C s 9 -0.369442 1 C pz + + Vector 31 Occ=0.000000D+00 E= 7.245284D-01 + MO Center= -3.8D-01, 2.7D-01, 8.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.734839 1 C pz 44 -0.620688 10 C pz + 48 0.588286 10 C pz 14 -0.517448 2 C pz + 5 -0.421894 1 C pz 19 0.369702 3 H s + 8 0.300288 1 C py 31 0.291589 6 C px + 7 0.285262 1 C px 33 0.262379 6 C pz + + Vector 32 Occ=0.000000D+00 E= 7.252651D-01 + MO Center= 8.2D-01, -2.8D-01, -2.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.016479 2 C py 31 -0.912566 6 C px + 32 0.656152 6 C py 7 0.630551 1 C px + 28 -0.612120 6 C py 15 -0.540096 2 C s + 27 0.529367 6 C px 45 -0.524081 10 C s + 43 0.440981 10 C py 30 0.428702 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.683085D-01 + MO Center= 5.3D-01, -1.5D-01, -8.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.167530 6 C pz 17 -0.790293 2 C py + 29 -0.660714 6 C pz 48 0.564129 10 C pz + 9 -0.496336 1 C pz 30 -0.497756 6 C s + 38 0.438009 9 H s 18 -0.435162 2 C pz + 16 0.432395 2 C px 46 -0.423301 10 C px + + Vector 34 Occ=0.000000D+00 E= 8.005512D-01 + MO Center= -1.9D-02, 1.9D-01, 5.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.169987 2 C py 45 -0.857833 10 C s + 8 -0.733730 1 C py 44 -0.663397 10 C pz + 48 0.526450 10 C pz 9 -0.504128 1 C pz + 30 0.454321 6 C s 32 -0.392617 6 C py + 46 0.385507 10 C px 6 0.367507 1 C s + + Vector 35 Occ=0.000000D+00 E= 8.380641D-01 + MO Center= 5.7D-01, -2.1D-02, 2.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.869046 2 C px 12 -0.629117 2 C px + 18 0.618922 2 C pz 9 -0.601775 1 C pz + 31 0.495913 6 C px 48 -0.464023 10 C pz + 36 -0.442514 8 H s 14 -0.431742 2 C pz + 34 -0.389883 7 H s 7 0.376549 1 C px + + Vector 36 Occ=0.000000D+00 E= 8.577258D-01 + MO Center= -9.0D-03, 1.4D+00, -9.9D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.703224 11 H s 51 0.624768 12 H s + 47 -0.562816 10 C py 13 0.531826 2 C py + 17 -0.506622 2 C py 16 0.401845 2 C px + 9 0.388699 1 C pz 43 0.375801 10 C py + 31 0.369745 6 C px 18 -0.346376 2 C pz + + Vector 37 Occ=0.000000D+00 E= 8.689793D-01 + MO Center= -4.2D-01, -1.0D-01, 1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.929379 2 C px 18 -0.822527 2 C pz + 7 0.723699 1 C px 8 0.581533 1 C py + 14 0.558962 2 C pz 31 0.555440 6 C px + 9 0.474069 1 C pz 12 -0.473008 2 C px + 39 -0.385156 9 H s 21 0.355338 4 H s + + Vector 38 Occ=0.000000D+00 E= 9.293124D-01 + MO Center= -3.3D-02, -4.1D-01, -1.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.392071 2 C py 33 1.382288 6 C pz + 9 1.134685 1 C pz 45 -1.016181 10 C s + 18 -0.949770 2 C pz 8 -0.897437 1 C py + 24 -0.740023 5 H s 35 -0.742186 7 H s + 39 0.637833 9 H s 29 -0.622563 6 C pz + + Vector 39 Occ=0.000000D+00 E= 9.834393D-01 + MO Center= 1.2D-01, -2.0D-01, -1.7D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.428778 2 C px 8 1.178016 1 C py + 32 -1.132379 6 C py 37 0.883166 8 H s + 46 -0.755064 10 C px 6 0.725825 1 C s + 30 -0.728322 6 C s 52 0.723768 12 H s + 31 -0.641619 6 C px 22 -0.634548 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.881201D-01 + MO Center= 1.8D-01, -5.6D-01, -2.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.117592 2 C py 45 -0.813746 10 C s + 32 -0.738130 6 C py 35 -0.704864 7 H s + 37 0.682673 8 H s 46 -0.666339 10 C px + 20 -0.617878 3 H s 38 0.601677 9 H s + 6 0.590831 1 C s 16 0.584584 2 C px + + Vector 41 Occ=0.000000D+00 E= 1.030292D+00 + MO Center= 6.6D-03, -6.8D-01, 4.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.676517 2 C pz 20 0.614199 3 H s + 34 0.614699 7 H s 35 -0.609916 7 H s + 39 0.611188 9 H s 22 -0.564503 4 H s + 8 0.506023 1 C py 23 0.460383 5 H s + 19 -0.457483 3 H s 38 -0.426055 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.059267D+00 + MO Center= -1.7D-01, 3.6D-01, 1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.542437 10 C px 52 -1.129711 12 H s + 50 1.111145 11 H s 24 0.946463 5 H s + 42 -0.772659 10 C px 35 -0.683154 7 H s + 8 0.602488 1 C py 32 -0.586609 6 C py + 37 0.514124 8 H s 23 -0.462210 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.081250D+00 + MO Center= 1.1D-01, -3.4D-01, -4.6D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.940417 9 H s 20 0.918391 3 H s + 19 -0.648861 3 H s 36 -0.630432 8 H s + 38 0.576915 9 H s 16 -0.546999 2 C px + 6 -0.543427 1 C s 33 -0.537507 6 C pz + 50 0.527570 11 H s 52 -0.524151 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.088950D+00 + MO Center= -7.8D-01, -4.0D-01, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.956668 10 C px 21 -0.819178 4 H s + 23 0.655665 5 H s 24 -0.638835 5 H s + 22 0.635371 4 H s 52 -0.589112 12 H s + 42 -0.501189 10 C px 31 -0.494302 6 C px + 32 -0.453246 6 C py 16 0.438130 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.123817D+00 + MO Center= -6.3D-01, -6.6D-01, 3.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.180113 2 C py 22 -1.149622 4 H s + 31 -0.936243 6 C px 45 -0.837768 10 C s + 6 0.759928 1 C s 7 -0.728994 1 C px + 34 -0.694653 7 H s 21 0.679024 4 H s + 35 0.618013 7 H s 3 0.612609 1 C px + + Vector 46 Occ=0.000000D+00 E= 1.145164D+00 + MO Center= 6.2D-01, 7.0D-01, -6.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.659725 2 C py 47 1.560194 10 C py + 50 -1.002649 11 H s 31 -0.918958 6 C px + 37 0.890251 8 H s 52 -0.856116 12 H s + 43 -0.650369 10 C py 36 -0.587804 8 H s + 32 0.510719 6 C py 49 0.505681 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.175676D+00 + MO Center= 3.9D-01, -4.3D-01, -6.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.523799 2 C py 45 -1.587774 10 C s + 7 0.909103 1 C px 47 0.866199 10 C py + 30 0.824069 6 C s 15 0.732132 2 C s + 16 0.724801 2 C px 13 -0.623711 2 C py + 37 -0.595737 8 H s 36 0.567096 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.449692D+00 + MO Center= -4.1D-02, 5.3D-01, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.454182 10 C s 41 -1.282488 10 C s + 17 -1.034431 2 C py 11 -0.901434 2 C s + 15 0.793513 2 C s 52 -0.715110 12 H s + 16 -0.661389 2 C px 30 0.658475 6 C s + 2 -0.614085 1 C s 50 -0.540334 11 H s + + Vector 49 Occ=0.000000D+00 E= 1.491944D+00 + MO Center= 1.6D-02, 8.2D-01, -5.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.849140 2 C px 46 -2.793775 10 C px + 30 -1.921771 6 C s 6 1.439713 1 C s + 50 -0.901314 11 H s 12 -0.751115 2 C px + 51 0.716558 12 H s 8 0.665103 1 C py + 49 -0.664249 11 H s 45 0.611471 10 C s + + Vector 50 Occ=0.000000D+00 E= 1.772432D+00 + MO Center= 3.5D-02, 1.3D-01, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -2.893570 10 C s 6 2.812299 1 C s + 30 1.958001 6 C s 17 1.598859 2 C py + 2 -1.198860 1 C s 41 1.102009 10 C s + 26 -1.092929 6 C s 47 1.042205 10 C py + 16 0.654457 2 C px 15 0.561041 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.848234D+00 + MO Center= 4.7D-01, 8.1D-02, 9.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.013455 2 C s 30 -3.329669 6 C s + 45 -2.902398 10 C s 11 -1.635046 2 C s + 26 1.184549 6 C s 16 1.052859 2 C px + 47 0.882063 10 C py 32 -0.825614 6 C py + 41 0.682317 10 C s 17 0.631012 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.050685D+00 + MO Center= -3.5D-01, -6.1D-01, 5.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.413751 1 C s 30 -2.762677 6 C s + 16 2.242342 2 C px 15 -1.977699 2 C s + 2 -1.606758 1 C s 26 1.213749 6 C s + 45 0.879141 10 C s 7 0.825859 1 C px + 11 0.743818 2 C s 46 -0.595021 10 C px center of mass -------------- - x = 0.02504453 y = 0.00218666 z = 0.03371135 + x = 0.02504477 y = 0.00218874 z = 0.03370730 moments of inertia (a.u.) ------------------ - 193.995616116956 -8.550055838149 13.789840361087 - -8.550055838149 212.275530296671 15.646458669730 - 13.789840361087 15.646458669730 376.268844737154 + 193.995931253434 -8.550430240786 13.789203051407 + -8.550430240786 212.274979616560 15.645824785671 + 13.789203051407 15.645824785671 376.269116174046 Multipole analysis of the density --------------------------------- @@ -47518,19 +77211,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.053659 -0.323199 -0.323199 0.592740 - 1 0 1 0 -0.190664 0.450849 0.450849 -1.092363 - 1 0 0 1 -0.008718 -0.425782 -0.425782 0.842845 + 1 1 0 0 -0.053645 -0.323196 -0.323196 0.592746 + 1 0 1 0 -0.190529 0.450890 0.450890 -1.092309 + 1 0 0 1 -0.008707 -0.425724 -0.425724 0.842742 - 2 2 0 0 -19.016032 -73.984055 -73.984055 128.952079 - 2 1 1 0 0.385612 -2.854233 -2.854233 6.094079 - 2 1 0 1 0.115484 4.341120 4.341120 -8.566757 - 2 0 2 0 -19.892950 -67.240873 -67.240873 114.588796 - 2 0 1 1 -0.415169 4.743465 4.743465 -9.902100 - 2 0 0 2 -20.579699 -17.210389 -17.210389 13.841079 + 2 2 0 0 -19.015910 -73.983863 -73.983863 128.951817 + 2 1 1 0 0.385617 -2.854347 -2.854347 6.094311 + 2 1 0 1 0.115557 4.340955 4.340955 -8.566353 + 2 0 2 0 -19.892646 -67.240821 -67.240821 114.588996 + 2 0 1 1 -0.415313 4.743250 4.743250 -9.901812 + 2 0 0 2 -20.579688 -17.210329 -17.210329 13.840970 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -47551,28 +77305,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.405667 -1.299441 0.291762 0.002308 -0.003627 -0.004577 - 2 C 0.022745 0.203390 0.187116 0.006910 -0.011692 -0.013196 - 3 H -2.792513 -2.289931 -1.498800 -0.003745 -0.002299 -0.000487 - 4 H -3.971824 -0.026825 0.665869 0.006836 -0.000917 -0.001230 - 5 H -2.328051 -2.744253 1.767671 0.000358 0.000275 -0.002521 - 6 C 2.344172 -1.360604 -0.049564 0.003633 -0.005267 0.015738 - 7 H 2.453947 -2.817324 1.472084 0.004081 0.005657 0.027783 - 8 H 4.093498 -0.255782 0.049265 0.003490 -0.001921 0.002366 - 9 H 1.770495 -1.576515 -2.119147 -0.036428 0.042188 -0.015879 - 10 C 0.174257 2.662180 -0.254529 0.002945 -0.008998 -0.015506 - 11 H -1.456768 3.842703 -0.053688 0.008060 -0.009376 0.008045 - 12 H 2.010910 3.542415 -0.489121 0.001551 -0.004025 -0.000536 + 1 C -2.405667 -1.299445 0.291747 0.002307 -0.003628 -0.004579 + 2 C 0.022741 0.203400 0.187092 0.006909 -0.011688 -0.013199 + 3 H -2.792516 -2.289943 -1.498806 -0.003745 -0.002298 -0.000485 + 4 H -3.971818 -0.026825 0.665868 0.006836 -0.000916 -0.001229 + 5 H -2.328034 -2.744250 1.767672 0.000357 0.000274 -0.002520 + 6 C 2.344171 -1.360606 -0.049564 0.003632 -0.005267 0.015731 + 7 H 2.453936 -2.817308 1.472111 0.004081 0.005656 0.027784 + 8 H 4.093491 -0.255780 0.049262 0.003490 -0.001920 0.002366 + 9 H 1.770485 -1.576517 -2.119135 -0.036426 0.042189 -0.015874 + 10 C 0.174264 2.662188 -0.254511 0.002946 -0.009003 -0.015504 + 11 H -1.456769 3.842696 -0.053705 0.008059 -0.009375 0.008045 + 12 H 2.010917 3.542405 -0.489112 0.001552 -0.004025 -0.000537 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.33753183042384 + neb: final energy -156.33753087925419 neb: running bead 4 NWChem DFT Module @@ -47582,6 +77336,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -47598,9 +77362,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -47629,7 +77393,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -47641,331 +77405,582 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 325.4 - Time prior to 1st pass: 325.4 + Time after variat. SCF: 56.8 + Time prior to 1st pass: 56.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.866D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 32.000032246930 + Grid integrated density: 32.000032248734 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2737126868 -2.77D+02 6.30D-04 6.19D-04 326.3 - Grid integrated density: 32.000032250744 + d= 0,ls=0.0,diis 1 -156.2737101371 -2.77D+02 6.30D-04 6.20D-04 56.9 + Grid integrated density: 32.000032252278 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2738486033 -1.36D-04 1.79D-04 2.46D-05 326.6 - Grid integrated density: 32.000032249690 + d= 0,ls=0.0,diis 2 -156.2738462136 -1.36D-04 1.77D-04 2.45D-05 56.9 + Grid integrated density: 32.000032251889 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2738489207 -3.17D-07 8.70D-05 2.85D-05 326.9 - Grid integrated density: 32.000032253329 + d= 0,ls=0.0,diis 3 -156.2738465821 -3.69D-07 8.57D-05 2.81D-05 57.0 + Grid integrated density: 32.000032254914 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2738525836 -3.66D-06 1.68D-05 5.29D-07 327.2 - Grid integrated density: 32.000032252734 + d= 0,ls=0.0,diis 4 -156.2738501745 -3.59D-06 1.67D-05 4.91D-07 57.0 + Grid integrated density: 32.000032254639 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2738526593 -7.57D-08 6.05D-06 6.18D-08 327.5 - Grid integrated density: 32.000032253413 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2738526659 -6.69D-09 2.47D-06 2.13D-08 327.8 - Grid integrated density: 32.000032253237 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2738526689 -2.95D-09 6.45D-07 3.55D-10 328.1 + d= 0,ls=0.0,diis 5 -156.2738502496 -7.51D-08 4.85D-06 3.21D-08 57.0 - Total DFT energy = -156.273852668898 - One electron energy = -447.433105141322 - Coulomb energy = 194.940850130417 - Exchange-Corr. energy = -24.555932138738 - Nuclear repulsion energy = 120.774334480744 + Total DFT energy = -156.273850249567 + One electron energy = -447.433136271259 + Coulomb energy = 194.940716435582 + Exchange-Corr. energy = -24.555918920457 + Nuclear repulsion energy = 120.774488506568 - Numeric. integr. density = 32.000032253237 + Numeric. integr. density = 32.000032254639 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008572D+01 + Vector 1 Occ=2.000000D+00 E=-1.013739D+01 + MO Center= 2.9D-02, 7.8D-02, 8.8D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985635 2 C s 11 0.112649 2 C s + 15 -0.101762 2 C s 45 0.032533 10 C s + 25 -0.029660 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.013101D+01 + MO Center= 1.3D+00, -7.3D-01, 5.9D-02, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985465 6 C s 26 0.110336 6 C s + 30 -0.083679 6 C s 10 0.029614 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011873D+01 + MO Center= -1.3D+00, -7.1D-01, 1.6D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985887 1 C s 2 0.112515 1 C s + 6 -0.094643 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008570D+01 MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985481 10 C s + 40 0.985481 10 C s 41 0.107190 10 C s + 45 -0.082676 10 C s 15 0.025071 2 C s - Vector 5 Occ=2.000000D+00 E=-8.283584D-01 + Vector 5 Occ=2.000000D+00 E=-8.283669D-01 MO Center= 1.5D-01, -3.5D-02, -3.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.391634 2 C s 30 0.231078 6 C s - 6 0.189165 1 C s 10 -0.168700 2 C s - 11 0.165532 2 C s 45 0.153796 10 C s + 15 0.391638 2 C s 30 0.231086 6 C s + 6 0.189173 1 C s 10 -0.168700 2 C s + 11 0.165531 2 C s 45 0.153773 10 C s + 25 -0.106300 6 C s 26 0.105314 6 C s + 41 0.101847 10 C s 40 -0.092555 10 C s - Vector 6 Occ=2.000000D+00 E=-6.983721D-01 + Vector 6 Occ=2.000000D+00 E=-6.983813D-01 MO Center= -6.7D-01, -5.3D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.563179 1 C s 30 -0.271032 6 C s - 1 -0.184493 1 C s 2 0.174649 1 C s - 12 -0.150745 2 C px + 6 0.563178 1 C s 30 -0.271065 6 C s + 1 -0.184491 1 C s 2 0.174649 1 C s + 12 -0.150752 2 C px 45 -0.116189 10 C s + 21 0.110482 4 H s 19 0.105554 3 H s + 23 0.105745 5 H s 25 0.091998 6 C s - Vector 7 Occ=2.000000D+00 E=-6.704424D-01 + Vector 7 Occ=2.000000D+00 E=-6.704429D-01 MO Center= 4.2D-01, 4.1D-01, -1.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.414532 10 C s 30 0.400423 6 C s - 13 -0.202913 2 C py 41 -0.169073 10 C s - 40 0.163458 10 C s + 45 -0.414529 10 C s 30 0.400397 6 C s + 13 -0.202925 2 C py 41 -0.169078 10 C s + 40 0.163463 10 C s 25 -0.133779 6 C s + 26 0.130638 6 C s 49 -0.105930 11 H s + 34 0.087750 7 H s 51 -0.086663 12 H s - Vector 8 Occ=2.000000D+00 E=-5.232312D-01 + Vector 8 Occ=2.000000D+00 E=-5.232339D-01 MO Center= 4.1D-01, 4.3D-02, 7.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.467850 2 C s 30 -0.285326 6 C s - 45 -0.267623 10 C s 6 -0.178840 1 C s - 27 -0.176905 6 C px 43 -0.159762 10 C py + 15 0.467838 2 C s 30 -0.285338 6 C s + 45 -0.267615 10 C s 6 -0.178839 1 C s + 27 -0.176916 6 C px 43 -0.159729 10 C py + 3 0.137707 1 C px 36 -0.126652 8 H s + 10 -0.114500 2 C s 34 -0.109527 7 H s - Vector 9 Occ=2.000000D+00 E=-4.703103D-01 + Vector 9 Occ=2.000000D+00 E=-4.703167D-01 MO Center= 1.2D-01, -2.3D-01, -8.7D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.173886 10 C px 29 -0.172955 6 C pz - 12 0.164956 2 C px + 42 0.173851 10 C px 29 -0.172972 6 C pz + 12 0.164951 2 C px 4 -0.147450 1 C py + 34 -0.143492 7 H s 16 0.134465 2 C px + 33 -0.134617 6 C pz 28 0.132808 6 C py + 19 0.123431 3 H s 15 -0.120099 2 C s - Vector 10 Occ=2.000000D+00 E=-4.473157D-01 + Vector 10 Occ=2.000000D+00 E=-4.473178D-01 MO Center= 1.7D-02, 1.7D-01, 6.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222432 10 C py 13 0.216430 2 C py - 27 0.191939 6 C px 45 -0.191810 10 C s - 17 0.172348 2 C py 3 -0.164886 1 C px + 43 -0.222423 10 C py 13 0.216409 2 C py + 27 0.191924 6 C px 45 -0.191846 10 C s + 17 0.172342 2 C py 3 -0.164882 1 C px + 4 0.149014 1 C py 21 0.140026 4 H s + 36 0.140113 8 H s 31 0.123082 6 C px - Vector 11 Occ=2.000000D+00 E=-4.287909D-01 - MO Center= -4.5D-01, -1.0D-01, 7.4D-03, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.287964D-01 + MO Center= -4.5D-01, -1.0D-01, 7.5D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.251584 1 C pz 9 0.193686 1 C pz - 42 0.181150 10 C px 23 0.158230 5 H s + 5 0.251588 1 C pz 9 0.193693 1 C pz + 42 0.181143 10 C px 23 0.158237 5 H s + 49 -0.135954 11 H s 24 0.134888 5 H s + 46 0.123458 10 C px 14 0.121794 2 C pz + 39 -0.120898 9 H s 19 -0.120011 3 H s - Vector 12 Occ=2.000000D+00 E=-3.893632D-01 + Vector 12 Occ=2.000000D+00 E=-3.893711D-01 MO Center= -4.7D-01, -3.5D-01, -8.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.224123 1 C pz 19 -0.183187 3 H s - 9 0.182188 1 C pz 29 -0.176825 6 C pz - 43 0.175280 10 C py 20 -0.171220 3 H s - 4 0.161438 1 C py 33 -0.157573 6 C pz + 5 0.224125 1 C pz 19 -0.183189 3 H s + 9 0.182189 1 C pz 29 -0.176825 6 C pz + 43 0.175287 10 C py 20 -0.171217 3 H s + 4 0.161450 1 C py 33 -0.157573 6 C pz + 13 -0.149361 2 C py 21 0.143218 4 H s - Vector 13 Occ=2.000000D+00 E=-3.730629D-01 + Vector 13 Occ=2.000000D+00 E=-3.730651D-01 MO Center= -2.9D-01, 1.3D-02, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.244210 1 C py 42 0.222517 10 C px - 8 0.195095 1 C py 23 -0.173450 5 H s - 24 -0.167736 5 H s 51 0.160215 12 H s - 46 0.156081 10 C px 21 0.155119 4 H s - 52 0.154892 12 H s + 4 0.244182 1 C py 42 0.222525 10 C px + 8 0.195075 1 C py 23 -0.173438 5 H s + 24 -0.167723 5 H s 51 0.160215 12 H s + 46 0.156084 10 C px 21 0.155116 4 H s + 52 0.154889 12 H s 22 0.139689 4 H s - Vector 14 Occ=2.000000D+00 E=-3.523293D-01 + Vector 14 Occ=2.000000D+00 E=-3.523349D-01 MO Center= 3.0D-01, -1.9D-01, 9.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.255343 1 C px 12 -0.201213 2 C px - 37 0.200762 8 H s 7 0.198991 1 C px - 27 0.195544 6 C px 36 0.176492 8 H s - 31 0.151065 6 C px + 3 0.255331 1 C px 12 -0.201196 2 C px + 37 0.200754 8 H s 7 0.198979 1 C px + 27 0.195531 6 C px 36 0.176487 8 H s + 31 0.151057 6 C px 13 -0.147053 2 C py + 28 0.140701 6 C py 52 0.139288 12 H s - Vector 15 Occ=2.000000D+00 E=-3.260951D-01 + Vector 15 Occ=2.000000D+00 E=-3.260965D-01 MO Center= 3.4D-01, -1.5D-01, -4.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.249344 6 C py 12 0.205476 2 C px - 32 0.195407 6 C py 39 -0.184691 9 H s - 14 0.165564 2 C pz 16 0.158979 2 C px + 28 0.249352 6 C py 12 0.205476 2 C px + 32 0.195419 6 C py 39 -0.184689 9 H s + 14 0.165565 2 C pz 16 0.158975 2 C px + 35 -0.143021 7 H s 18 0.141778 2 C pz + 27 -0.132307 6 C px 50 0.129811 11 H s - Vector 16 Occ=2.000000D+00 E=-2.053542D-01 + Vector 16 Occ=2.000000D+00 E=-2.053533D-01 MO Center= 3.3D-01, 4.6D-01, -2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.387687 10 C pz 44 0.338731 10 C pz - 18 0.276735 2 C pz 33 -0.233870 6 C pz - 14 0.226924 2 C pz 39 0.210073 9 H s - 29 -0.191604 6 C pz + 48 0.387677 10 C pz 44 0.338724 10 C pz + 18 0.276756 2 C pz 33 -0.233874 6 C pz + 14 0.226938 2 C pz 39 0.210060 9 H s + 29 -0.191607 6 C pz 32 -0.134689 6 C py + 28 -0.131118 6 C py 30 0.119088 6 C s - Vector 17 Occ=0.000000D+00 E= 3.400004D-02 + Vector 17 Occ=0.000000D+00 E= 3.400553D-02 MO Center= -1.9D-02, 3.6D-01, -2.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.693466 2 C pz 48 -0.561322 10 C pz - 39 0.517814 9 H s 20 0.467253 3 H s - 14 0.379388 2 C pz 44 -0.280278 10 C pz - 6 -0.200996 1 C s 45 0.178739 10 C s - 9 0.161007 1 C pz + 18 0.693492 2 C pz 48 -0.561402 10 C pz + 39 0.517510 9 H s 20 0.467224 3 H s + 14 0.379399 2 C pz 44 -0.280321 10 C pz + 6 -0.200914 1 C s 45 0.178787 10 C s + 9 0.161017 1 C pz 22 -0.117116 4 H s - Vector 18 Occ=0.000000D+00 E= 4.562175D-02 + Vector 18 Occ=0.000000D+00 E= 4.561471D-02 MO Center= 8.7D-01, -6.7D-01, -5.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.017512 9 H s 30 -0.921890 6 C s - 33 0.475678 6 C pz 35 0.474959 7 H s - 32 0.315419 6 C py 6 -0.274409 1 C s - 45 -0.239424 10 C s 24 0.234235 5 H s - 29 0.226043 6 C pz 15 -0.201507 2 C s + 39 1.017695 9 H s 30 -0.921906 6 C s + 33 0.475662 6 C pz 35 0.474956 7 H s + 32 0.315425 6 C py 6 -0.274480 1 C s + 45 -0.239345 10 C s 24 0.234198 5 H s + 29 0.226027 6 C pz 15 -0.201512 2 C s - Vector 19 Occ=0.000000D+00 E= 1.335739D-01 + Vector 19 Occ=0.000000D+00 E= 1.335722D-01 MO Center= -1.1D-01, 5.9D-02, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.389133 1 C s 22 -0.920426 4 H s - 37 -0.853333 8 H s 52 -0.711178 12 H s - 24 -0.648635 5 H s 45 0.623631 10 C s - 31 0.514899 6 C px 30 0.505968 6 C s - 47 0.498987 10 C py 20 -0.457563 3 H s + 6 1.389215 1 C s 22 -0.920470 4 H s + 37 -0.853365 8 H s 52 -0.711086 12 H s + 24 -0.648700 5 H s 45 0.623515 10 C s + 31 0.514908 6 C px 30 0.505972 6 C s + 47 0.498943 10 C py 20 -0.457574 3 H s - Vector 20 Occ=0.000000D+00 E= 1.614999D-01 + Vector 20 Occ=0.000000D+00 E= 1.614936D-01 MO Center= 5.1D-01, -8.8D-01, 4.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.160239 7 H s 24 0.920088 5 H s - 37 -0.779225 8 H s 33 -0.726431 6 C pz - 32 0.706291 6 C py 8 0.659644 1 C py - 39 -0.504959 9 H s 9 -0.329916 1 C pz - 22 -0.326481 4 H s 52 -0.299462 12 H s + 35 1.160168 7 H s 24 0.920342 5 H s + 37 -0.779136 8 H s 33 -0.726439 6 C pz + 32 0.706285 6 C py 8 0.659760 1 C py + 39 -0.505015 9 H s 9 -0.330024 1 C pz + 22 -0.326748 4 H s 52 -0.299192 12 H s - Vector 21 Occ=0.000000D+00 E= 1.691014D-01 + Vector 21 Occ=0.000000D+00 E= 1.690998D-01 MO Center= -6.6D-01, 3.5D-01, 1.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.014101 4 H s 50 0.896978 11 H s - 52 -0.824768 12 H s 7 0.803543 1 C px - 24 -0.788191 5 H s 46 0.744909 10 C px - 8 -0.456947 1 C py 31 0.346967 6 C px - 16 0.294024 2 C px 37 -0.255804 8 H s + 22 1.014021 4 H s 50 0.897017 11 H s + 52 -0.824741 12 H s 7 0.803611 1 C px + 24 -0.787985 5 H s 46 0.744893 10 C px + 8 -0.456779 1 C py 31 0.347040 6 C px + 16 0.294111 2 C px 37 -0.256063 8 H s - Vector 22 Occ=0.000000D+00 E= 1.797353D-01 + Vector 22 Occ=0.000000D+00 E= 1.797305D-01 MO Center= -2.2D-01, -7.3D-01, 7.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.700567 1 C s 20 -1.130176 3 H s - 30 -0.967397 6 C s 35 0.863717 7 H s - 24 -0.729420 5 H s 37 0.626619 8 H s - 45 -0.499518 10 C s 52 0.481003 12 H s - 33 -0.466828 6 C pz 22 -0.445649 4 H s + 6 1.700453 1 C s 20 -1.130127 3 H s + 30 -0.967533 6 C s 35 0.863795 7 H s + 24 -0.729332 5 H s 37 0.626790 8 H s + 45 -0.499345 10 C s 52 0.481004 12 H s + 33 -0.466891 6 C pz 22 -0.445661 4 H s - Vector 23 Occ=0.000000D+00 E= 2.010429D-01 + Vector 23 Occ=0.000000D+00 E= 2.010442D-01 MO Center= 7.0D-01, 4.3D-01, 4.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.507828 6 C s 45 -1.405012 10 C s - 37 -0.988805 8 H s 50 0.926473 11 H s - 52 0.897241 12 H s 35 -0.742815 7 H s - 15 -0.560840 2 C s 20 -0.552707 3 H s - 17 0.463945 2 C py 47 -0.441287 10 C py + 30 1.507752 6 C s 45 -1.404586 10 C s + 37 -0.988646 8 H s 50 0.926207 11 H s + 52 0.897091 12 H s 35 -0.742801 7 H s + 15 -0.561218 2 C s 20 -0.553403 3 H s + 17 0.463969 2 C py 47 -0.441300 10 C py - Vector 24 Occ=0.000000D+00 E= 2.088359D-01 + Vector 24 Occ=0.000000D+00 E= 2.088350D-01 MO Center= -1.0D+00, -3.4D-01, -1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.282978 3 H s 9 1.164141 1 C pz - 45 -1.107481 10 C s 22 -0.824766 4 H s - 24 -0.816735 5 H s 50 0.612627 11 H s - 52 0.558680 12 H s 15 0.438600 2 C s - 18 -0.416200 2 C pz 39 -0.342355 9 H s + 20 1.282719 3 H s 9 1.163939 1 C pz + 45 -1.108190 10 C s 22 -0.824652 4 H s + 24 -0.816649 5 H s 50 0.613051 11 H s + 52 0.559178 12 H s 15 0.438305 2 C s + 18 -0.416167 2 C pz 39 -0.342339 9 H s - Vector 25 Occ=0.000000D+00 E= 2.408313D-01 + Vector 25 Occ=0.000000D+00 E= 2.408297D-01 MO Center= -9.6D-02, 3.0D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.058272 11 H s 22 -0.940858 4 H s - 37 0.833039 8 H s 32 -0.817308 6 C py - 8 0.811827 1 C py 24 0.770807 5 H s - 35 -0.738871 7 H s 46 0.736168 10 C px - 52 -0.715439 12 H s 30 -0.568650 6 C s + 50 1.058306 11 H s 22 -0.940867 4 H s + 37 0.833021 8 H s 32 -0.817284 6 C py + 8 0.811895 1 C py 24 0.770695 5 H s + 35 -0.738835 7 H s 46 0.736156 10 C px + 52 -0.715441 12 H s 30 -0.568639 6 C s - Vector 26 Occ=0.000000D+00 E= 2.561087D-01 + Vector 26 Occ=0.000000D+00 E= 2.561016D-01 MO Center= -3.0D-01, -3.6D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.873831 2 C s 6 -1.232854 1 C s - 7 -1.046238 1 C px 31 1.010454 6 C px - 30 -0.847151 6 C s 45 -0.743278 10 C s - 17 -0.687675 2 C py 8 -0.652706 1 C py - 50 0.438876 11 H s 37 -0.353387 8 H s + 15 2.873753 2 C s 6 -1.232749 1 C s + 7 -1.046239 1 C px 31 1.010464 6 C px + 30 -0.847199 6 C s 45 -0.743346 10 C s + 17 -0.687705 2 C py 8 -0.652608 1 C py + 50 0.439068 11 H s 37 -0.353329 8 H s - Vector 27 Occ=0.000000D+00 E= 3.470951D-01 + Vector 27 Occ=0.000000D+00 E= 3.470937D-01 MO Center= 3.5D-01, 1.5D-01, -2.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.388292 2 C px 30 -1.492371 6 C s - 46 -1.425322 10 C px 52 1.142230 12 H s - 31 1.135635 6 C px 6 1.045897 1 C s - 32 -1.034484 6 C py 50 -1.016135 11 H s - 15 0.878208 2 C s 7 0.858696 1 C px + 16 2.388251 2 C px 30 -1.492323 6 C s + 46 -1.425415 10 C px 52 1.142323 12 H s + 31 1.135605 6 C px 6 1.045884 1 C s + 32 -1.034437 6 C py 50 -1.016235 11 H s + 15 0.878077 2 C s 7 0.858681 1 C px - Vector 28 Occ=0.000000D+00 E= 4.163763D-01 + Vector 28 Occ=0.000000D+00 E= 4.163826D-01 MO Center= 1.3D-01, 1.1D+00, -1.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.984263 2 C py 45 -2.855504 10 C s - 47 2.621704 10 C py 15 2.133481 2 C s - 31 -0.976284 6 C px 7 0.777064 1 C px - 37 0.674024 8 H s 18 -0.622224 2 C pz - 48 -0.619080 10 C pz 22 0.490669 4 H s + 17 2.984285 2 C py 45 -2.855567 10 C s + 47 2.621773 10 C py 15 2.133617 2 C s + 31 -0.976223 6 C px 7 0.777073 1 C px + 37 0.674008 8 H s 18 -0.622170 2 C pz + 48 -0.619018 10 C pz 22 0.490673 4 H s - Vector 29 Occ=0.000000D+00 E= 6.482831D-01 + Vector 29 Occ=0.000000D+00 E= 6.482785D-01 MO Center= -9.9D-02, -5.9D-01, 8.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.628143 6 C px 8 0.595906 1 C py - 27 -0.483427 6 C px 7 -0.400724 1 C px - 3 0.397989 1 C px 21 -0.367540 4 H s - 4 -0.341265 1 C py 43 0.339652 10 C py - 23 0.308012 5 H s 36 -0.304820 8 H s + 31 0.628172 6 C px 8 0.595893 1 C py + 27 -0.483442 6 C px 7 -0.400795 1 C px + 3 0.398042 1 C px 21 -0.367534 4 H s + 4 -0.341242 1 C py 43 0.339606 10 C py + 23 0.307987 5 H s 36 -0.304822 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.752838D-01 + MO Center= -6.6D-01, -2.6D-01, -3.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.780989 1 C px 46 -0.595289 10 C px + 8 0.563852 1 C py 17 0.562416 2 C py + 3 -0.532423 1 C px 32 -0.528674 6 C py + 9 -0.482168 1 C pz 15 -0.431749 2 C s + 4 -0.411573 1 C py 6 0.409871 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.206387D-01 + MO Center= 1.0D-02, -1.6D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.728271 1 C px 17 0.725087 2 C py + 15 -0.572748 2 C s 31 -0.568921 6 C px + 9 0.477691 1 C pz 28 -0.440746 6 C py + 32 0.403643 6 C py 3 -0.399585 1 C px + 44 -0.400025 10 C pz 14 -0.364657 2 C pz + + Vector 32 Occ=0.000000D+00 E= 7.374526D-01 + MO Center= 2.5D-01, -3.5D-01, 6.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.723220 6 C px 9 0.653515 1 C pz + 32 -0.473783 6 C py 14 -0.439929 2 C pz + 17 -0.436724 2 C py 28 0.420636 6 C py + 27 -0.408804 6 C px 5 -0.398325 1 C pz + 39 0.371624 9 H s 18 0.340115 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.878096D-01 + MO Center= 4.4D-01, 6.3D-01, -5.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.938614 10 C pz 18 -0.815172 2 C pz + 44 -0.700385 10 C pz 17 -0.668826 2 C py + 38 0.542888 9 H s 39 -0.530204 9 H s + 14 0.464829 2 C pz 46 -0.437969 10 C px + 8 0.333521 1 C py 16 0.315568 2 C px + + Vector 34 Occ=0.000000D+00 E= 7.924962D-01 + MO Center= 6.1D-02, 8.5D-02, 8.0D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.101658 2 C py 8 -0.739561 1 C py + 9 -0.666970 1 C pz 45 -0.651139 10 C s + 44 -0.600557 10 C pz 46 0.438171 10 C px + 48 0.383842 10 C pz 30 0.366279 6 C s + 6 0.343919 1 C s 4 0.342189 1 C py + + Vector 35 Occ=0.000000D+00 E= 8.062869D-01 + MO Center= 8.6D-01, -2.6D-01, 2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.211325 6 C pz 29 -0.793851 6 C pz + 39 0.787258 9 H s 31 0.567796 6 C px + 17 -0.548941 2 C py 45 0.548745 10 C s + 9 -0.460705 1 C pz 34 -0.331524 7 H s + 43 -0.332035 10 C py 7 -0.286814 1 C px + + Vector 36 Occ=0.000000D+00 E= 8.510003D-01 + MO Center= -1.2D-01, 3.4D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.247901 2 C px 31 0.763139 6 C px + 12 -0.640809 2 C px 7 0.615486 1 C px + 49 0.532684 11 H s 30 -0.447495 6 C s + 17 -0.443348 2 C py 47 -0.366753 10 C py + 32 -0.360064 6 C py 8 0.354562 1 C py + + Vector 37 Occ=0.000000D+00 E= 8.656054D-01 + MO Center= 1.8D-02, 5.6D-01, 3.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.812142 2 C px 47 0.620754 10 C py + 7 0.591089 1 C px 51 -0.564683 12 H s + 8 0.489652 1 C py 13 -0.486025 2 C py + 43 -0.439726 10 C py 12 -0.416796 2 C px + 33 -0.386488 6 C pz 39 -0.388058 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.126190D-01 + MO Center= -1.4D-01, -4.9D-01, -4.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.215666 2 C py 9 1.114292 1 C pz + 18 -0.966655 2 C pz 33 0.945369 6 C pz + 45 -0.921307 10 C s 8 -0.912078 1 C py + 16 -0.788577 2 C px 24 -0.748926 5 H s + 35 -0.689246 7 H s 30 0.674942 6 C s + + Vector 39 Occ=0.000000D+00 E= 9.721816D-01 + MO Center= 8.0D-01, -1.5D-01, -1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.195080 6 C py 16 1.134077 2 C px + 37 1.010840 8 H s 17 0.975159 2 C py + 6 0.887576 1 C s 45 -0.837106 10 C s + 46 -0.821626 10 C px 52 0.665460 12 H s + 35 -0.634387 7 H s 39 -0.607113 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.897397D-01 + MO Center= -5.9D-01, -4.9D-01, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.359331 1 C py 20 0.888031 3 H s + 22 -0.876555 4 H s 16 0.736016 2 C px + 30 -0.691760 6 C s 17 -0.681943 2 C py + 4 -0.649422 1 C py 7 -0.561702 1 C px + 9 0.546708 1 C pz 19 -0.536539 3 H s + + Vector 41 Occ=0.000000D+00 E= 1.016589D+00 + MO Center= 3.4D-01, -5.2D-01, 3.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.007345 7 H s 32 0.764874 6 C py + 18 -0.735559 2 C pz 34 -0.716347 7 H s + 16 -0.610577 2 C px 9 0.492451 1 C pz + 6 -0.473445 1 C s 37 -0.462655 8 H s + 46 0.464558 10 C px 50 0.456027 11 H s + + Vector 42 Occ=0.000000D+00 E= 1.058803D+00 + MO Center= -5.7D-01, -2.8D-01, 1.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.273874 10 C px 24 1.125009 5 H s + 50 0.928517 11 H s 52 -0.810784 12 H s + 20 -0.743609 3 H s 23 -0.628370 5 H s + 35 -0.619455 7 H s 42 -0.608020 10 C px + 9 -0.534187 1 C pz 19 0.535487 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.073657D+00 + MO Center= -2.1D-01, 4.4D-01, -3.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.127493 10 C px 52 -1.105879 12 H s + 50 0.911794 11 H s 20 0.890200 3 H s + 42 -0.634136 10 C px 19 -0.616332 3 H s + 39 -0.541671 9 H s 51 0.496500 12 H s + 37 0.465754 8 H s 49 -0.408860 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.091317D+00 + MO Center= -9.8D-01, -3.2D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.916282 4 H s 46 -0.913365 10 C px + 22 -0.736625 4 H s 23 -0.587394 5 H s + 32 0.548137 6 C py 16 -0.466288 2 C px + 8 -0.459403 1 C py 52 0.447202 12 H s + 42 0.443019 10 C px 24 0.437588 5 H s + + Vector 45 Occ=0.000000D+00 E= 1.126955D+00 + MO Center= -2.2D-01, -8.5D-01, 3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.265684 6 C px 17 -1.133500 2 C py + 22 0.947839 4 H s 7 0.763300 1 C px + 37 -0.721770 8 H s 34 0.698594 7 H s + 45 0.697239 10 C s 35 -0.691141 7 H s + 16 0.649081 2 C px 6 -0.640333 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.138387D+00 + MO Center= 6.0D-01, 5.5D-01, -1.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.329465 10 C py 50 -0.948580 11 H s + 17 0.922625 2 C py 37 0.840538 8 H s + 52 -0.790674 12 H s 36 -0.734445 8 H s + 32 0.709384 6 C py 43 -0.621964 10 C py + 31 -0.595141 6 C px 16 -0.591301 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.175322D+00 + MO Center= 4.5D-01, -1.3D-01, 8.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.987835 2 C py 45 -1.785491 10 C s + 47 1.109116 10 C py 15 0.904863 2 C s + 16 0.865365 2 C px 6 0.856870 1 C s + 13 -0.708607 2 C py 7 0.696173 1 C px + 32 -0.665905 6 C py 30 0.655082 6 C s + + Vector 48 Occ=0.000000D+00 E= 1.469690D+00 + MO Center= -1.2D-01, 4.4D-01, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.562680 2 C px 46 -1.755923 10 C px + 45 -1.747027 10 C s 30 -1.621562 6 C s + 41 0.852993 10 C s 52 0.826794 12 H s + 17 0.746503 2 C py 11 0.742699 2 C s + 2 0.631985 1 C s 15 -0.631769 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.504360D+00 + MO Center= 2.9D-03, 9.0D-01, -1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.712265 2 C px 45 2.371491 10 C s + 46 -1.980524 10 C px 6 1.533989 1 C s + 30 -1.421713 6 C s 41 -1.176873 10 C s + 17 -1.053901 2 C py 50 -1.041567 11 H s + 51 0.541487 12 H s 12 -0.521591 2 C px + + Vector 50 Occ=0.000000D+00 E= 1.728470D+00 + MO Center= 7.4D-01, -3.3D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.553800 6 C s 6 1.960472 1 C s + 15 -1.925718 2 C s 26 -1.684603 6 C s + 17 1.026494 2 C py 45 -1.003541 10 C s + 2 -0.767601 1 C s 32 0.735683 6 C py + 37 -0.674904 8 H s 41 0.552272 10 C s + + Vector 51 Occ=0.000000D+00 E= 1.839109D+00 + MO Center= -7.4D-02, 1.3D-01, 5.6D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.439246 2 C s 45 -3.384932 10 C s + 6 2.641545 1 C s 30 -2.276003 6 C s + 16 1.979376 2 C px 17 1.241330 2 C py + 11 -1.228455 2 C s 47 1.143099 10 C py + 2 -1.128741 1 C s 41 1.007803 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.079211D+00 + MO Center= -3.7D-01, -3.8D-01, -4.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.017511 1 C s 15 -3.706225 2 C s + 45 1.655357 10 C s 2 -1.450679 1 C s + 11 1.359502 2 C s 16 1.277500 2 C px + 30 -1.118213 6 C s 26 0.802522 6 C s + 7 0.785559 1 C px 47 -0.708061 10 C py center of mass -------------- - x = 0.04882970 y = -0.03403637 z = 0.03068863 + x = 0.04883216 y = -0.03403875 z = 0.03067627 moments of inertia (a.u.) ------------------ - 192.646300609331 -11.198610959950 8.588649536771 - -11.198610959950 214.314958744762 26.271051906708 - 8.588649536771 26.271051906708 371.836412306194 + 192.646556520425 -11.198738512150 8.588313732106 + -11.198738512150 214.313613459693 26.269927078795 + 8.588313732106 26.269927078795 371.836615684525 Multipole analysis of the density --------------------------------- @@ -47974,19 +77989,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.105329 -0.652309 -0.652309 1.199289 - 1 0 1 0 -0.224857 0.895617 0.895617 -2.016091 - 1 0 0 1 0.050528 -0.357617 -0.357617 0.765762 + 1 1 0 0 -0.105374 -0.652363 -0.652363 1.199352 + 1 0 1 0 -0.224622 0.895765 0.895765 -2.016152 + 1 0 0 1 0.050475 -0.357486 -0.357486 0.765447 - 2 2 0 0 -19.176143 -73.650204 -73.650204 128.124264 - 2 1 1 0 0.587176 -3.800279 -3.800279 8.187734 - 2 1 0 1 0.310911 2.807077 2.807077 -5.303244 - 2 0 2 0 -20.429802 -66.151408 -66.151408 111.873015 - 2 0 1 1 -0.634365 7.930009 7.930009 -16.494383 - 2 0 0 2 -20.628431 -18.140144 -18.140144 15.651857 + 2 2 0 0 -19.176087 -73.649934 -73.649934 128.123780 + 2 1 1 0 0.587318 -3.800272 -3.800272 8.187861 + 2 1 0 1 0.310993 2.806968 2.806968 -5.302942 + 2 0 2 0 -20.429368 -66.151344 -66.151344 111.873321 + 2 0 1 1 -0.634570 7.929662 7.929662 -16.493893 + 2 0 0 2 -20.628234 -18.139865 -18.139865 15.651496 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -48007,28 +78083,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.381523 -1.350544 0.302022 0.002584 -0.004801 -0.004561 - 2 C 0.054487 0.149490 0.167401 0.016755 -0.025728 -0.024226 - 3 H -2.827484 -2.256076 -1.513291 -0.002722 -0.001125 0.000126 - 4 H -3.915123 -0.071996 0.769898 0.007191 -0.001216 -0.001316 - 5 H -2.286540 -2.852890 1.717525 -0.000777 -0.000440 -0.002453 - 6 C 2.380395 -1.375202 0.111363 0.007203 -0.005031 0.043312 - 7 H 2.433848 -2.882642 1.606274 0.004811 0.003965 0.034687 - 8 H 4.125584 -0.272708 0.235479 0.004556 -0.001504 0.002771 - 9 H 1.465391 -1.044721 -2.213136 -0.057212 0.061169 -0.037404 - 10 C 0.203458 2.597035 -0.421417 0.004360 -0.010178 -0.022315 - 11 H -1.396122 3.793717 -0.156142 0.011080 -0.010288 0.011518 - 12 H 2.058831 3.446550 -0.637057 0.002173 -0.004823 -0.000137 + 1 C -2.381518 -1.350546 0.302001 0.002582 -0.004802 -0.004562 + 2 C 0.054487 0.149489 0.167354 0.016754 -0.025731 -0.024231 + 3 H -2.827490 -2.256092 -1.513295 -0.002721 -0.001123 0.000128 + 4 H -3.915113 -0.071995 0.769892 0.007190 -0.001215 -0.001315 + 5 H -2.286521 -2.852881 1.717530 -0.000778 -0.000441 -0.002452 + 6 C 2.380391 -1.375220 0.111343 0.007200 -0.005031 0.043302 + 7 H 2.433839 -2.882619 1.606320 0.004811 0.003964 0.034687 + 8 H 4.125576 -0.272706 0.235470 0.004558 -0.001503 0.002772 + 9 H 1.465366 -1.044706 -2.213094 -0.057209 0.061169 -0.037396 + 10 C 0.203470 2.597044 -0.421392 0.004361 -0.010178 -0.022313 + 11 H -1.396123 3.793704 -0.156164 0.011078 -0.010287 0.011519 + 12 H 2.058837 3.446542 -0.637045 0.002173 -0.004823 -0.000138 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.27385266889831 + neb: final energy -156.27385024956703 neb: running bead 5 NWChem DFT Module @@ -48038,6 +78114,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -48054,9 +78140,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -48085,7 +78171,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -48097,315 +78183,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 328.7 - Time prior to 1st pass: 328.7 + Time after variat. SCF: 57.3 + Time prior to 1st pass: 57.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.955D+05 #integrals = 8.852D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2055989625 -2.77D+02 4.37D-04 3.20D-04 329.4 - d= 0,ls=0.0,diis 2 -156.2056584949 -5.95D-05 1.88D-04 1.06D-05 329.7 - d= 0,ls=0.0,diis 3 -156.2056553574 3.14D-06 1.38D-04 3.46D-05 330.0 - d= 0,ls=0.0,diis 4 -156.2056601649 -4.81D-06 3.80D-05 4.90D-06 330.3 - d= 0,ls=0.0,diis 5 -156.2056608933 -7.28D-07 9.33D-06 6.12D-08 330.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2056609030 -9.67D-09 3.05D-06 2.47D-08 330.8 - d= 0,ls=0.0,diis 7 -156.2056609066 -3.65D-09 3.48D-06 2.82D-09 331.1 + d= 0,ls=0.0,diis 1 -156.2055999012 -2.77D+02 4.33D-04 3.21D-04 57.4 + d= 0,ls=0.0,diis 2 -156.2056597433 -5.98D-05 1.62D-04 8.84D-06 57.4 + d= 0,ls=0.0,diis 3 -156.2056587897 9.54D-07 1.13D-04 1.93D-05 57.4 + d= 0,ls=0.0,diis 4 -156.2056610933 -2.30D-06 4.03D-05 5.24D-06 57.5 + d= 0,ls=0.0,diis 5 -156.2056618742 -7.81D-07 1.01D-05 6.90D-08 57.5 + d= 0,ls=0.0,diis 6 -156.2056618859 -1.17D-08 3.07D-06 2.51D-08 57.5 - Total DFT energy = -156.205660906618 - One electron energy = -446.346248519638 - Coulomb energy = 194.361515365916 - Exchange-Corr. energy = -24.525627675759 - Nuclear repulsion energy = 120.304699922862 + Total DFT energy = -156.205661885858 + One electron energy = -446.346389942134 + Coulomb energy = 194.361570002110 + Exchange-Corr. energy = -24.525642612286 + Nuclear repulsion energy = 120.304800666452 - Numeric. integr. density = 31.999985124840 + Numeric. integr. density = 31.999985124560 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008644D+01 + Vector 1 Occ=2.000000D+00 E=-1.016305D+01 + MO Center= 7.1D-02, 1.6D-02, 2.7D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986666 2 C s 11 0.115168 2 C s + 15 -0.108895 2 C s 45 0.031011 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012520D+01 + MO Center= -1.2D+00, -7.4D-01, 1.6D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985954 1 C s 2 0.112571 1 C s + 6 -0.094677 1 C s 25 -0.026044 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011707D+01 + MO Center= 1.3D+00, -7.4D-01, 1.9D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985420 6 C s 26 0.107952 6 C s + 30 -0.077542 6 C s 1 0.025557 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008643D+01 MO Center= 1.2D-01, 1.3D+00, -3.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985574 10 C s + 40 0.985574 10 C s 41 0.107321 10 C s + 45 -0.080847 10 C s - Vector 5 Occ=2.000000D+00 E=-8.370858D-01 + Vector 5 Occ=2.000000D+00 E=-8.370954D-01 MO Center= 1.3D-01, -5.1D-02, -7.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.455949 2 C s 6 0.191877 1 C s - 10 -0.175713 2 C s 11 0.166484 2 C s - 30 0.165670 6 C s + 15 0.455963 2 C s 6 0.191877 1 C s + 10 -0.175715 2 C s 11 0.166485 2 C s + 30 0.165669 6 C s 45 0.137819 10 C s + 26 0.098723 6 C s 41 0.096853 10 C s + 25 -0.095442 6 C s 2 0.089779 1 C s - Vector 6 Occ=2.000000D+00 E=-7.023599D-01 + Vector 6 Occ=2.000000D+00 E=-7.023663D-01 MO Center= -7.2D-01, -5.1D-01, 9.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.563256 1 C s 30 -0.198464 6 C s - 1 -0.186070 1 C s 2 0.176870 1 C s - 12 -0.151454 2 C px + 6 0.563256 1 C s 30 -0.198479 6 C s + 1 -0.186071 1 C s 2 0.176872 1 C s + 12 -0.151460 2 C px 45 -0.141641 10 C s + 21 0.110209 4 H s 19 0.109495 3 H s + 23 0.108169 5 H s 15 -0.085787 2 C s - Vector 7 Occ=2.000000D+00 E=-6.636109D-01 + Vector 7 Occ=2.000000D+00 E=-6.636140D-01 MO Center= 5.1D-01, 3.0D-01, 2.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.401198 6 C s 45 -0.398059 10 C s - 13 -0.198327 2 C py 41 -0.158792 10 C s - 40 0.155181 10 C s + 30 0.401190 6 C s 45 -0.398051 10 C s + 13 -0.198337 2 C py 41 -0.158796 10 C s + 40 0.155184 10 C s 25 -0.143880 6 C s + 26 0.144095 6 C s 49 -0.103419 11 H s + 34 0.099010 7 H s 12 0.090881 2 C px - Vector 8 Occ=2.000000D+00 E=-5.322949D-01 + Vector 8 Occ=2.000000D+00 E=-5.323026D-01 MO Center= 4.5D-01, 4.2D-02, 6.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.472091 2 C s 30 -0.323569 6 C s - 45 -0.298210 10 C s 6 -0.168233 1 C s + 15 0.472073 2 C s 30 -0.323582 6 C s + 45 -0.298211 10 C s 6 -0.168227 1 C s + 27 -0.147306 6 C px 43 -0.143094 10 C py + 3 0.123115 1 C px 36 -0.119227 8 H s + 34 -0.118567 7 H s 49 -0.108229 11 H s - Vector 9 Occ=2.000000D+00 E=-4.746629D-01 + Vector 9 Occ=2.000000D+00 E=-4.746690D-01 MO Center= -6.2D-02, -2.1D-01, -2.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.177695 2 C px 42 0.166870 10 C px - 16 0.162015 2 C px 3 -0.159946 1 C px + 12 0.177700 2 C px 42 0.166856 10 C px + 16 0.162022 2 C px 3 -0.159962 1 C px + 6 0.144669 1 C s 15 -0.142944 2 C s + 4 -0.141972 1 C py 14 -0.133799 2 C pz + 28 0.130886 6 C py 29 -0.130977 6 C pz - Vector 10 Occ=2.000000D+00 E=-4.480159D-01 + Vector 10 Occ=2.000000D+00 E=-4.480187D-01 MO Center= -2.8D-02, 5.6D-02, 9.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.198012 2 C py 4 0.196912 1 C py - 27 0.194141 6 C px 43 -0.192216 10 C py - 45 -0.189848 10 C s 17 0.166027 2 C py + 13 0.198008 2 C py 4 0.196919 1 C py + 27 0.194133 6 C px 43 -0.192220 10 C py + 45 -0.189873 10 C s 17 0.166031 2 C py + 8 0.143212 1 C py 21 0.140445 4 H s + 3 -0.137884 1 C px 36 0.135780 8 H s - Vector 11 Occ=2.000000D+00 E=-4.322446D-01 + Vector 11 Occ=2.000000D+00 E=-4.322503D-01 MO Center= -6.1D-01, -3.8D-01, 3.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.292352 1 C pz 9 0.226238 1 C pz - 19 -0.161064 3 H s + 5 0.292354 1 C pz 9 0.226239 1 C pz + 19 -0.161061 3 H s 20 -0.146105 3 H s + 23 0.137950 5 H s 14 0.131651 2 C pz + 28 0.123745 6 C py 42 0.123242 10 C px + 12 0.112389 2 C px 24 0.111430 5 H s - Vector 12 Occ=2.000000D+00 E=-3.797943D-01 + Vector 12 Occ=2.000000D+00 E=-3.798008D-01 MO Center= -4.9D-01, -4.2D-02, 6.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.240977 10 C py 13 -0.239475 2 C py - 4 0.225146 1 C py 8 0.184464 1 C py - 21 0.178799 4 H s 22 0.177128 4 H s - 17 -0.164316 2 C py + 43 0.240982 10 C py 13 -0.239469 2 C py + 4 0.225119 1 C py 8 0.184444 1 C py + 21 0.178788 4 H s 22 0.177117 4 H s + 17 -0.164320 2 C py 47 0.138692 10 C py + 50 0.124622 11 H s 29 -0.121469 6 C pz - Vector 13 Occ=2.000000D+00 E=-3.736589D-01 + Vector 13 Occ=2.000000D+00 E=-3.736618D-01 MO Center= 2.9D-01, 7.4D-02, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.238773 10 C px 46 0.172153 10 C px - 28 -0.167686 6 C py 36 -0.151286 8 H s + 42 0.238759 10 C px 46 0.172139 10 C px + 28 -0.167668 6 C py 36 -0.151300 8 H s + 49 -0.149686 11 H s 4 0.145545 1 C py + 34 0.145037 7 H s 27 -0.140133 6 C px + 51 0.140041 12 H s 37 -0.135204 8 H s - Vector 14 Occ=2.000000D+00 E=-3.567155D-01 + Vector 14 Occ=2.000000D+00 E=-3.567223D-01 MO Center= 2.2D-01, -1.0D-01, 4.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.206170 1 C px 7 0.161341 1 C px - 28 0.158579 6 C py 42 0.159264 10 C px - 37 0.154034 8 H s 12 -0.153162 2 C px - 52 0.153523 12 H s + 3 0.206132 1 C px 7 0.161307 1 C px + 28 0.158609 6 C py 42 0.159265 10 C px + 37 0.154009 8 H s 12 -0.153110 2 C px + 52 0.153517 12 H s 39 -0.141343 9 H s + 14 0.139797 2 C pz 36 0.139295 8 H s - Vector 15 Occ=2.000000D+00 E=-3.445381D-01 + Vector 15 Occ=2.000000D+00 E=-3.445401D-01 MO Center= 7.9D-02, -1.4D-01, -1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.222012 2 C px 39 -0.197592 9 H s - 14 0.178952 2 C pz 27 -0.177416 6 C px - 5 -0.162273 1 C pz 20 0.161106 3 H s - 16 0.160121 2 C px 28 0.160354 6 C py - 18 0.156898 2 C pz + 12 0.222033 2 C px 39 -0.197558 9 H s + 14 0.178941 2 C pz 27 -0.177439 6 C px + 5 -0.162251 1 C pz 20 0.161099 3 H s + 16 0.160136 2 C px 28 0.160337 6 C py + 18 0.156884 2 C pz 19 0.149747 3 H s - Vector 16 Occ=2.000000D+00 E=-1.617778D-01 + Vector 16 Occ=2.000000D+00 E=-1.617773D-01 MO Center= 6.3D-01, 3.0D-01, -2.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.447143 10 C pz 33 -0.383076 6 C pz - 44 0.341833 10 C pz 29 -0.261460 6 C pz - 32 -0.204461 6 C py 28 -0.184343 6 C py - 39 0.158958 9 H s + 48 0.447123 10 C pz 33 -0.383101 6 C pz + 44 0.341816 10 C pz 29 -0.261480 6 C pz + 32 -0.204487 6 C py 28 -0.184361 6 C py + 39 0.158922 9 H s 18 0.142369 2 C pz + 30 0.137741 6 C s 15 -0.107504 2 C s - Vector 17 Occ=0.000000D+00 E=-2.683417D-02 - MO Center= 7.4D-01, -2.5D-01, -6.0D-01, r^2= 2.5D+00 + Vector 17 Occ=0.000000D+00 E=-2.683647D-02 + MO Center= 7.4D-01, -2.4D-01, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.833961 9 H s 30 -0.489809 6 C s - 33 0.432562 6 C pz 48 0.295246 10 C pz - 29 0.276122 6 C pz 45 -0.267333 10 C s - 38 0.252011 9 H s 44 0.198282 10 C pz - 35 0.193475 7 H s 32 0.189142 6 C py + 39 0.833798 9 H s 30 -0.489867 6 C s + 33 0.432536 6 C pz 48 0.295405 10 C pz + 29 0.276111 6 C pz 45 -0.267375 10 C s + 38 0.251989 9 H s 44 0.198371 10 C pz + 35 0.193521 7 H s 32 0.189147 6 C py - Vector 18 Occ=0.000000D+00 E= 3.242453D-02 + Vector 18 Occ=0.000000D+00 E= 3.243586D-02 MO Center= 5.6D-02, 8.0D-02, -4.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.783213 2 C pz 39 0.717062 9 H s - 20 0.489413 3 H s 48 -0.418393 10 C pz - 14 0.398229 2 C pz 15 -0.382711 2 C s - 44 -0.201154 10 C pz 45 0.187607 10 C s - 6 -0.177065 1 C s 17 0.177262 2 C py + 18 0.783246 2 C pz 39 0.717413 9 H s + 20 0.489487 3 H s 48 -0.418331 10 C pz + 14 0.398217 2 C pz 15 -0.382869 2 C s + 44 -0.201103 10 C pz 45 0.187487 10 C s + 6 -0.177128 1 C s 17 0.177271 2 C py - Vector 19 Occ=0.000000D+00 E= 1.289663D-01 + Vector 19 Occ=0.000000D+00 E= 1.289642D-01 MO Center= -3.3D-01, -2.4D-01, 2.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.463157 1 C s 24 -0.878095 5 H s - 22 -0.857881 4 H s 37 -0.678250 8 H s - 52 -0.640211 12 H s 30 0.613017 6 C s - 45 0.583262 10 C s 20 -0.499235 3 H s - 35 -0.474187 7 H s 47 0.473018 10 C py + 6 1.463141 1 C s 24 -0.878161 5 H s + 22 -0.857871 4 H s 37 -0.678263 8 H s + 52 -0.640139 12 H s 30 0.613034 6 C s + 45 0.583178 10 C s 20 -0.499177 3 H s + 35 -0.474226 7 H s 47 0.472990 10 C py - Vector 20 Occ=0.000000D+00 E= 1.622572D-01 + Vector 20 Occ=0.000000D+00 E= 1.622498D-01 MO Center= -5.3D-01, -8.0D-01, 5.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.119587 5 H s 22 1.035078 4 H s - 8 -0.936449 1 C py 35 -0.850310 7 H s - 32 -0.604955 6 C py 37 0.603162 8 H s - 33 0.410543 6 C pz 9 0.316573 1 C pz - 7 0.292153 1 C px 4 -0.254924 1 C py + 24 -1.119404 5 H s 22 1.034933 4 H s + 8 -0.936393 1 C py 35 -0.850514 7 H s + 32 -0.605034 6 C py 37 0.603328 8 H s + 33 0.410650 6 C pz 9 0.316570 1 C pz + 7 0.291929 1 C px 4 -0.254915 1 C py - Vector 21 Occ=0.000000D+00 E= 1.669480D-01 + Vector 21 Occ=0.000000D+00 E= 1.669453D-01 MO Center= 8.0D-02, 3.5D-01, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.914771 11 H s 52 -0.852867 12 H s - 7 0.803267 1 C px 46 0.746152 10 C px - 35 0.690431 7 H s 37 -0.609306 8 H s - 22 0.586959 4 H s 15 -0.462341 2 C s - 16 0.422216 2 C px 31 0.397703 6 C px + 50 0.914841 11 H s 52 -0.852671 12 H s + 7 0.803385 1 C px 46 0.746064 10 C px + 35 0.690309 7 H s 37 -0.609051 8 H s + 22 0.587206 4 H s 15 -0.462413 2 C s + 16 0.422303 2 C px 31 0.397622 6 C px - Vector 22 Occ=0.000000D+00 E= 1.789762D-01 + Vector 22 Occ=0.000000D+00 E= 1.789731D-01 MO Center= -2.6D-01, -5.1D-01, -1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.785060 1 C s 20 -1.191588 3 H s - 30 -0.875166 6 C s 35 0.675801 7 H s - 37 0.666949 8 H s 45 -0.643669 10 C s - 24 -0.595738 5 H s 52 0.591012 12 H s - 15 -0.535946 2 C s 22 -0.488092 4 H s + 6 1.785006 1 C s 20 -1.191464 3 H s + 30 -0.875376 6 C s 35 0.675768 7 H s + 37 0.667246 8 H s 45 -0.643514 10 C s + 24 -0.595797 5 H s 52 0.591104 12 H s + 15 -0.535845 2 C s 22 -0.488230 4 H s - Vector 23 Occ=0.000000D+00 E= 2.033581D-01 + Vector 23 Occ=0.000000D+00 E= 2.033553D-01 MO Center= 8.5D-02, -6.6D-01, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.579269 6 C s 20 -1.060017 3 H s - 9 -0.923453 1 C pz 37 -0.859240 8 H s - 35 -0.854915 7 H s 15 -0.752274 2 C s - 24 0.626401 5 H s 22 0.562505 4 H s - 45 -0.511439 10 C s 50 0.420777 11 H s + 30 1.579203 6 C s 20 -1.060130 3 H s + 9 -0.923445 1 C pz 35 -0.854870 7 H s + 37 -0.859124 8 H s 15 -0.752508 2 C s + 24 0.626278 5 H s 22 0.562330 4 H s + 45 -0.511659 10 C s 50 0.420939 11 H s - Vector 24 Occ=0.000000D+00 E= 2.078192D-01 + Vector 24 Occ=0.000000D+00 E= 2.078218D-01 MO Center= -2.6D-01, 6.4D-01, -8.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.731607 10 C s 50 -1.025925 11 H s - 52 -0.954386 12 H s 20 -0.839627 3 H s - 9 -0.766053 1 C pz 30 -0.719818 6 C s - 22 0.666276 4 H s 24 0.484603 5 H s - 37 0.481559 8 H s 35 0.388706 7 H s + 45 1.731644 10 C s 50 -1.025906 11 H s + 52 -0.954439 12 H s 20 -0.839703 3 H s + 9 -0.766089 1 C pz 30 -0.719632 6 C s + 22 0.666313 4 H s 24 0.484604 5 H s + 37 0.481390 8 H s 35 0.388606 7 H s - Vector 25 Occ=0.000000D+00 E= 2.471864D-01 + Vector 25 Occ=0.000000D+00 E= 2.471790D-01 MO Center= -1.4D-01, -3.7D-01, 2.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.636854 2 C s 6 -1.135363 1 C s - 31 0.908730 6 C px 7 -0.872933 1 C px - 45 -0.866145 10 C s 8 -0.774323 1 C py - 35 0.683708 7 H s 30 -0.637729 6 C s - 37 -0.628634 8 H s 16 -0.483647 2 C px + 15 2.636541 2 C s 6 -1.135241 1 C s + 31 0.908729 6 C px 7 -0.872771 1 C px + 45 -0.866186 10 C s 8 -0.774400 1 C py + 35 0.683839 7 H s 30 -0.637543 6 C s + 37 -0.628851 8 H s 16 -0.483632 2 C px - Vector 26 Occ=0.000000D+00 E= 2.495838D-01 + Vector 26 Occ=0.000000D+00 E= 2.495827D-01 MO Center= 2.1D-01, 4.0D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.154694 11 H s 46 0.948926 10 C px - 52 -0.912986 12 H s 15 0.864193 2 C s - 37 0.837001 8 H s 32 -0.825746 6 C py - 24 0.757360 5 H s 35 -0.751727 7 H s - 22 -0.656712 4 H s 30 -0.593271 6 C s + 50 1.154793 11 H s 46 0.948975 10 C px + 52 -0.912979 12 H s 15 0.864823 2 C s + 37 0.836826 8 H s 32 -0.825699 6 C py + 24 0.757308 5 H s 35 -0.751498 7 H s + 22 -0.656612 4 H s 30 -0.593518 6 C s - Vector 27 Occ=0.000000D+00 E= 3.557720D-01 + Vector 27 Occ=0.000000D+00 E= 3.557679D-01 MO Center= 4.5D-01, 4.3D-02, 5.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.376914 2 C px 30 -1.469140 6 C s - 15 1.454001 2 C s 32 -1.265747 6 C py - 46 -1.243829 10 C px 31 1.019879 6 C px - 6 0.938479 1 C s 50 -0.937831 11 H s - 52 0.926962 12 H s 7 0.894486 1 C px + 16 2.376885 2 C px 30 -1.469095 6 C s + 15 1.453803 2 C s 32 -1.265674 6 C py + 46 -1.243945 10 C px 31 1.019896 6 C px + 6 0.938427 1 C s 50 -0.937954 11 H s + 52 0.927086 12 H s 7 0.894442 1 C px - Vector 28 Occ=0.000000D+00 E= 4.078114D-01 + Vector 28 Occ=0.000000D+00 E= 4.078136D-01 MO Center= 2.6D-01, 7.5D-01, -1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.758090 2 C py 45 -2.271152 10 C s - 47 2.266419 10 C py 31 -1.348583 6 C px - 15 1.272976 2 C s 30 0.865277 6 C s - 37 0.798952 8 H s 18 -0.690876 2 C pz - 7 0.653278 1 C px 52 -0.581017 12 H s + 17 2.758120 2 C py 45 -2.271213 10 C s + 47 2.266541 10 C py 31 -1.348442 6 C px + 15 1.273217 2 C s 30 0.865118 6 C s + 37 0.798925 8 H s 18 -0.690794 2 C pz + 7 0.653321 1 C px 52 -0.580979 12 H s - Vector 29 Occ=0.000000D+00 E= 6.476948D-01 + Vector 29 Occ=0.000000D+00 E= 6.476910D-01 MO Center= -2.3D-01, -4.4D-01, 8.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.597977 1 C py 31 0.518971 6 C px - 27 -0.446342 6 C px 7 -0.442868 1 C px - 4 -0.383164 1 C py 21 -0.383831 4 H s - 43 0.384343 10 C py 47 -0.365625 10 C py - 3 0.360299 1 C px 23 0.325400 5 H s + 8 0.597966 1 C py 31 0.518978 6 C px + 27 -0.446354 6 C px 7 -0.442901 1 C px + 4 -0.383160 1 C py 21 -0.383832 4 H s + 43 0.384320 10 C py 47 -0.365603 10 C py + 3 0.360324 1 C px 23 0.325380 5 H s + + Vector 30 Occ=0.000000D+00 E= 6.697956D-01 + MO Center= -4.4D-01, -2.9D-01, -8.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.694011 1 C px 32 -0.664235 6 C py + 46 -0.654107 10 C px 9 -0.612284 1 C pz + 3 -0.484328 1 C px 8 0.461614 1 C py + 16 0.431414 2 C px 28 0.402554 6 C py + 39 0.403611 9 H s 5 0.364518 1 C pz + + Vector 31 Occ=0.000000D+00 E= 7.057368D-01 + MO Center= -3.8D-01, -3.3D-01, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.865764 1 C px 15 -0.760167 2 C s + 31 -0.554765 6 C px 8 0.548047 1 C py + 3 -0.523110 1 C px 9 0.472058 1 C pz + 17 0.449444 2 C py 27 0.364726 6 C px + 4 -0.352345 1 C py 44 -0.340909 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.380436D-01 + MO Center= 2.5D-01, -2.3D-01, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.791124 9 H s 31 0.740682 6 C px + 9 0.597314 1 C pz 14 -0.533351 2 C pz + 18 0.506228 2 C pz 47 0.413512 10 C py + 27 -0.396830 6 C px 5 -0.383599 1 C pz + 15 0.381925 2 C s 43 -0.350913 10 C py + + Vector 33 Occ=0.000000D+00 E= 7.752551D-01 + MO Center= 7.1D-01, -3.1D-01, 6.0D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.754517 9 H s 33 0.744901 6 C pz + 9 -0.649725 1 C pz 29 -0.651591 6 C pz + 38 -0.433950 9 H s 32 0.406595 6 C py + 28 -0.399614 6 C py 51 -0.335988 12 H s + 18 0.333003 2 C pz 19 -0.282679 3 H s + + Vector 34 Occ=0.000000D+00 E= 7.914872D-01 + MO Center= 1.9D-01, 6.6D-01, -1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.873277 10 C pz 48 -0.801514 10 C pz + 9 0.489431 1 C pz 17 -0.412029 2 C py + 8 0.361596 1 C py 36 0.269465 8 H s + 29 -0.258037 6 C pz 32 0.256697 6 C py + 19 0.219518 3 H s 33 0.219117 6 C pz + + Vector 35 Occ=0.000000D+00 E= 8.034434D-01 + MO Center= 6.7D-01, 1.9D-01, -2.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.876139 2 C pz 33 -0.839927 6 C pz + 17 0.753429 2 C py 48 -0.727306 10 C pz + 29 0.558676 6 C pz 14 -0.491298 2 C pz + 44 0.448413 10 C pz 15 -0.421472 2 C s + 43 0.366490 10 C py 9 -0.364086 1 C pz + + Vector 36 Occ=0.000000D+00 E= 8.326775D-01 + MO Center= 3.4D-01, 4.1D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.926547 2 C px 31 0.740488 6 C px + 17 -0.733955 2 C py 47 -0.664589 10 C py + 49 0.528974 11 H s 12 -0.482791 2 C px + 13 0.485144 2 C py 33 0.467354 6 C pz + 34 -0.387249 7 H s 30 -0.327214 6 C s + + Vector 37 Occ=0.000000D+00 E= 8.510915D-01 + MO Center= -2.4D-01, 7.5D-02, 2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.129317 2 C px 7 0.772860 1 C px + 47 0.682501 10 C py 18 -0.647275 2 C pz + 8 0.574116 1 C py 12 -0.570335 2 C px + 17 0.487969 2 C py 43 -0.401726 10 C py + 13 -0.391757 2 C py 14 0.386089 2 C pz + + Vector 38 Occ=0.000000D+00 E= 9.243280D-01 + MO Center= -7.0D-02, -3.8D-01, -1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.053650 2 C px 9 -0.932597 1 C pz + 17 -0.880525 2 C py 8 0.816658 1 C py + 45 0.750944 10 C s 24 0.722074 5 H s + 39 -0.712434 9 H s 30 -0.690505 6 C s + 18 0.623464 2 C pz 46 -0.608610 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.553972D-01 + MO Center= -2.9D-01, -2.4D-01, -1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.664970 2 C py 8 -1.347821 1 C py + 45 -1.121348 10 C s 22 0.858623 4 H s + 30 0.793092 6 C s 7 0.751651 1 C px + 24 -0.671345 5 H s 4 0.634690 1 C py + 18 -0.563821 2 C pz 39 -0.563734 9 H s + + Vector 40 Occ=0.000000D+00 E= 1.000639D+00 + MO Center= 1.9D-01, -2.0D-01, -3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.146962 2 C px 32 -1.031427 6 C py + 37 0.903603 8 H s 20 0.838416 3 H s + 9 0.757623 1 C pz 8 0.751774 1 C py + 46 -0.754957 10 C px 52 0.737975 12 H s + 35 -0.706002 7 H s 6 0.681766 1 C s + + Vector 41 Occ=0.000000D+00 E= 1.036797D+00 + MO Center= -2.5D-02, -5.1D-01, -3.2D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.082423 6 C py 35 0.998144 7 H s + 20 0.913520 3 H s 16 -0.867134 2 C px + 46 0.828735 10 C px 6 -0.720875 1 C s + 50 0.643699 11 H s 9 0.626599 1 C pz + 37 -0.600940 8 H s 19 -0.585375 3 H s + + Vector 42 Occ=0.000000D+00 E= 1.065522D+00 + MO Center= -4.4D-01, -2.6D-01, 2.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.302057 10 C px 24 1.097029 5 H s + 50 0.957479 11 H s 52 -0.748349 12 H s + 23 -0.701551 5 H s 35 -0.659401 7 H s + 42 -0.578872 10 C px 20 -0.546390 3 H s + 8 0.484477 1 C py 32 -0.471643 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.077206D+00 + MO Center= -2.8D-01, 2.5D-01, -1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.978450 12 H s 46 0.973378 10 C px + 50 0.818545 11 H s 20 0.696899 3 H s + 22 -0.670886 4 H s 32 -0.606162 6 C py + 42 -0.572681 10 C px 37 0.558637 8 H s + 51 0.507475 12 H s 31 -0.498726 6 C px + + Vector 44 Occ=0.000000D+00 E= 1.090554D+00 + MO Center= -1.1D+00, -2.4D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.997796 10 C px 21 0.950116 4 H s + 22 -0.798667 4 H s 17 0.576371 2 C py + 23 -0.570163 5 H s 52 0.498430 12 H s + 8 -0.475174 1 C py 32 0.457337 6 C py + 42 0.437443 10 C px 45 -0.419778 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.130868D+00 + MO Center= 1.3D+00, 3.4D-01, 3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.240410 10 C py 17 1.191306 2 C py + 37 1.051239 8 H s 31 -1.028547 6 C px + 16 -0.945594 2 C px 36 -0.817878 8 H s + 52 -0.811410 12 H s 32 0.772794 6 C py + 50 -0.692189 11 H s 35 0.675972 7 H s + + Vector 46 Occ=0.000000D+00 E= 1.137310D+00 + MO Center= -4.5D-01, -3.5D-01, 2.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.944291 1 C px 16 0.945259 2 C px + 22 0.847132 4 H s 47 0.745676 10 C py + 24 0.741453 5 H s 31 0.657142 6 C px + 50 -0.630256 11 H s 9 -0.592209 1 C pz + 17 0.583883 2 C py 15 0.506624 2 C s + + Vector 47 Occ=0.000000D+00 E= 1.217743D+00 + MO Center= 4.6D-01, -2.7D-01, 2.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.154804 2 C py 45 -1.807868 10 C s + 31 -1.108685 6 C px 30 0.961580 6 C s + 47 0.957160 10 C py 32 -0.939545 6 C py + 18 -0.790581 2 C pz 46 0.790284 10 C px + 6 0.689930 1 C s 13 -0.676533 2 C py + + Vector 48 Occ=0.000000D+00 E= 1.480940D+00 + MO Center= -8.6D-02, 3.1D-01, -2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.482433 2 C px 46 -2.084937 10 C px + 30 -1.734804 6 C s 6 1.285134 1 C s + 32 -0.873841 6 C py 45 -0.817199 10 C s + 17 0.782949 2 C py 12 -0.684717 2 C px + 8 0.672290 1 C py 7 0.648801 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.519666D+00 + MO Center= 1.6D-01, 5.5D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.544454 10 C s 6 1.606912 1 C s + 41 -1.344754 10 C s 16 1.141271 2 C px + 26 -0.811024 6 C s 50 -0.784102 11 H s + 17 -0.755933 2 C py 46 -0.713086 10 C px + 2 -0.644886 1 C s 30 0.568224 6 C s + + Vector 50 Occ=0.000000D+00 E= 1.655567D+00 + MO Center= 9.2D-01, -7.2D-02, 1.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.644515 6 C s 45 -2.384970 10 C s + 26 -1.627905 6 C s 17 1.512780 2 C py + 41 1.030498 10 C s 16 -0.850628 2 C px + 15 -0.734338 2 C s 31 -0.642283 6 C px + 6 0.610353 1 C s 37 -0.606942 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.870285D+00 + MO Center= -4.3D-01, -2.4D-01, 2.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.099959 1 C s 16 2.634005 2 C px + 45 -2.639392 10 C s 30 -2.436911 6 C s + 15 2.031701 2 C s 2 -1.592857 1 C s + 17 1.294996 2 C py 47 0.932450 10 C py + 46 -0.843788 10 C px 41 0.784307 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.136319D+00 + MO Center= -1.9D-01, -1.8D-01, -1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.224657 2 C s 6 -2.989636 1 C s + 45 -2.068040 10 C s 11 -1.883354 2 C s + 30 -1.122134 6 C s 2 1.099744 1 C s + 47 0.807475 10 C py 7 -0.651335 1 C px + 18 -0.588807 2 C pz 38 -0.579172 9 H s center of mass -------------- - x = 0.08619691 y = -0.08036212 z = 0.02498675 + x = 0.08620481 y = -0.08036952 z = 0.02496370 moments of inertia (a.u.) ------------------ - 194.979385989078 -12.057943976706 0.178997675648 - -12.057943976706 220.556299923260 37.613220812264 - 0.178997675648 37.613220812264 371.904476226298 + 194.979938805162 -12.057626569947 0.178854592156 + -12.057626569947 220.555241594941 37.611706630144 + 0.178854592156 37.611706630144 371.906340334175 Multipole analysis of the density --------------------------------- @@ -48414,19 +78757,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.273683 -1.212939 -1.212939 2.152195 - 1 0 1 0 -0.258527 1.469462 1.469462 -3.197450 - 1 0 0 1 -0.010261 -0.315309 -0.315309 0.620358 + 1 1 0 0 -0.273935 -1.213166 -1.213166 2.152397 + 1 0 1 0 -0.257974 1.469833 1.469833 -3.197639 + 1 0 0 1 -0.010479 -0.315124 -0.315124 0.619770 - 2 2 0 0 -19.571033 -74.201713 -74.201713 128.832393 - 2 1 1 0 0.932337 -4.035066 -4.035066 9.002469 - 2 1 0 1 -0.024502 0.206331 0.206331 -0.437164 - 2 0 2 0 -20.985866 -65.813226 -65.813226 110.640586 - 2 0 1 1 -0.288425 11.442586 11.442586 -23.173596 - 2 0 0 2 -20.437910 -19.390522 -19.390522 18.343134 + 2 2 0 0 -19.571566 -74.201962 -74.201962 128.832357 + 2 1 1 0 0.932955 -4.034702 -4.034702 9.002359 + 2 1 0 1 -0.024519 0.206202 0.206202 -0.436924 + 2 0 2 0 -20.985250 -65.813292 -65.813292 110.641335 + 2 0 1 1 -0.288791 11.442055 11.442055 -23.172902 + 2 0 0 2 -20.437500 -19.389971 -19.389971 18.342442 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -48447,28 +78851,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.363684 -1.390245 0.296962 0.001590 -0.002192 -0.000841 - 2 C 0.134640 0.029910 0.052041 0.009407 -0.016826 0.004126 - 3 H -2.856756 -2.242009 -1.519222 0.001542 0.001540 0.000368 - 4 H -3.870349 -0.093644 0.823666 0.002624 -0.002188 -0.001113 - 5 H -2.264150 -2.910615 1.689899 -0.002242 -0.000588 -0.002086 - 6 C 2.446621 -1.406100 0.365124 -0.007157 0.005890 0.020889 - 7 H 2.435291 -2.939325 1.746457 0.002012 0.009191 0.017862 - 8 H 4.160556 -0.288130 0.341030 -0.001643 -0.000406 -0.000396 - 9 H 1.125195 -0.573764 -2.322249 -0.021685 0.030270 -0.036135 - 10 C 0.229822 2.550943 -0.583839 0.003729 -0.012662 -0.015391 - 11 H -1.351847 3.747401 -0.208368 0.011106 -0.006376 0.012536 - 12 H 2.089863 3.395592 -0.712583 0.000716 -0.005653 0.000183 + 1 C -2.363681 -1.390248 0.296935 0.001588 -0.002191 -0.000841 + 2 C 0.134651 0.029896 0.051950 0.009406 -0.016828 0.004121 + 3 H -2.856769 -2.242029 -1.519224 0.001544 0.001542 0.000369 + 4 H -3.870336 -0.093641 0.823659 0.002622 -0.002187 -0.001113 + 5 H -2.264132 -2.910603 1.689905 -0.002243 -0.000589 -0.002085 + 6 C 2.446630 -1.406135 0.365089 -0.007158 0.005892 0.020885 + 7 H 2.435282 -2.939301 1.746514 0.002013 0.009191 0.017856 + 8 H 4.160553 -0.288128 0.341028 -0.001643 -0.000405 -0.000397 + 9 H 1.125145 -0.573729 -2.322176 -0.021677 0.030263 -0.036126 + 10 C 0.229840 2.550957 -0.583803 0.003728 -0.012660 -0.015394 + 11 H -1.351847 3.747385 -0.208386 0.011104 -0.006374 0.012541 + 12 H 2.089866 3.395588 -0.712570 0.000716 -0.005653 0.000183 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.20566090661828 + neb: final energy -156.20566188585838 neb: running bead 6 NWChem DFT Module @@ -48478,6 +78882,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -48494,9 +78908,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -48525,7 +78939,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -48537,314 +78951,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 331.8 - Time prior to 1st pass: 331.8 + Time after variat. SCF: 57.8 + Time prior to 1st pass: 57.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.956D+05 #integrals = 8.872D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2053067322 -2.77D+02 4.35D-04 3.21D-04 332.4 - d= 0,ls=0.0,diis 2 -156.2053661991 -5.95D-05 1.93D-04 1.10D-05 332.7 - d= 0,ls=0.0,diis 3 -156.2053627105 3.49D-06 1.42D-04 3.73D-05 333.0 - d= 0,ls=0.0,diis 4 -156.2053679243 -5.21D-06 3.85D-05 5.05D-06 333.3 - d= 0,ls=0.0,diis 5 -156.2053686766 -7.52D-07 9.45D-06 6.09D-08 333.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2053686863 -9.68D-09 3.14D-06 2.60D-08 333.9 - d= 0,ls=0.0,diis 7 -156.2053686901 -3.84D-09 3.60D-06 3.02D-09 334.2 + d= 0,ls=0.0,diis 1 -156.2053085982 -2.77D+02 4.31D-04 3.22D-04 57.8 + d= 0,ls=0.0,diis 2 -156.2053684057 -5.98D-05 1.65D-04 9.13D-06 57.9 + d= 0,ls=0.0,diis 3 -156.2053672915 1.11D-06 1.16D-04 2.07D-05 57.9 + d= 0,ls=0.0,diis 4 -156.2053697789 -2.49D-06 4.10D-05 5.44D-06 58.0 + d= 0,ls=0.0,diis 5 -156.2053705926 -8.14D-07 1.02D-05 6.75D-08 58.0 + d= 0,ls=0.0,diis 6 -156.2053706041 -1.15D-08 3.16D-06 2.64D-08 58.0 - Total DFT energy = -156.205368690099 - One electron energy = -446.336175351999 - Coulomb energy = 194.356255846532 - Exchange-Corr. energy = -24.525575942183 - Nuclear repulsion energy = 120.300126757551 + Total DFT energy = -156.205370604111 + One electron energy = -446.336428296700 + Coulomb energy = 194.356357190990 + Exchange-Corr. energy = -24.525589208415 + Nuclear repulsion energy = 120.300289710014 - Numeric. integr. density = 31.999982910776 + Numeric. integr. density = 31.999982913021 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008662D+01 + Vector 1 Occ=2.000000D+00 E=-1.016327D+01 + MO Center= 1.2D-01, -6.7D-02, 5.1D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986670 2 C s 11 0.115190 2 C s + 15 -0.108973 2 C s 30 0.031002 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012526D+01 + MO Center= -1.2D+00, -7.5D-01, 1.6D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985987 1 C s 2 0.112572 1 C s + 6 -0.094671 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011673D+01 + MO Center= 1.4D-01, 1.3D+00, -4.2D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985450 10 C s 41 0.107943 10 C s + 45 -0.077526 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.008660D+01 MO Center= 1.3D+00, -7.3D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985574 6 C s + 25 0.985574 6 C s 26 0.107320 6 C s + 30 -0.080814 6 C s - Vector 5 Occ=2.000000D+00 E=-8.371552D-01 + Vector 5 Occ=2.000000D+00 E=-8.371648D-01 MO Center= 1.2D-01, -3.3D-02, -7.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.456480 2 C s 6 0.191963 1 C s - 10 -0.175769 2 C s 11 0.166500 2 C s - 45 0.164954 10 C s + 15 0.456490 2 C s 6 0.191964 1 C s + 10 -0.175770 2 C s 11 0.166501 2 C s + 45 0.164956 10 C s 30 0.137827 6 C s + 41 0.098639 10 C s 26 0.096831 6 C s + 40 -0.095311 10 C s 2 0.089773 1 C s - Vector 6 Occ=2.000000D+00 E=-7.023862D-01 + Vector 6 Occ=2.000000D+00 E=-7.023931D-01 MO Center= -7.5D-01, -4.6D-01, 7.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.563241 1 C s 45 -0.197356 10 C s - 1 -0.186089 1 C s 2 0.176898 1 C s + 6 0.563242 1 C s 45 -0.197373 10 C s + 1 -0.186090 1 C s 2 0.176900 1 C s + 12 -0.147000 2 C px 30 -0.142271 6 C s + 23 0.110170 5 H s 19 0.109528 3 H s + 21 0.108234 4 H s 15 -0.086207 2 C s - Vector 7 Occ=2.000000D+00 E=-6.635533D-01 + Vector 7 Occ=2.000000D+00 E=-6.635569D-01 MO Center= 5.8D-01, 1.7D-01, 6.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.401319 10 C s 30 0.397841 6 C s - 13 -0.174935 2 C py 26 0.158617 6 C s - 25 -0.155024 6 C s + 45 -0.401314 10 C s 30 0.397832 6 C s + 13 -0.174932 2 C py 26 0.158620 6 C s + 25 -0.155026 6 C s 40 0.144063 10 C s + 41 -0.144302 10 C s 12 0.118740 2 C px + 34 0.103379 7 H s 49 -0.099120 11 H s - Vector 8 Occ=2.000000D+00 E=-5.323706D-01 - MO Center= 3.4D-01, 2.4D-01, 4.4D-03, r^2= 3.6D+00 + Vector 8 Occ=2.000000D+00 E=-5.323775D-01 + MO Center= 3.4D-01, 2.4D-01, 4.3D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.472071 2 C s 45 -0.323872 10 C s - 30 -0.298548 6 C s 43 -0.177919 10 C py - 6 -0.168087 1 C s + 15 0.472055 2 C s 45 -0.323881 10 C s + 30 -0.298547 6 C s 43 -0.177926 10 C py + 6 -0.168084 1 C s 3 0.120265 1 C px + 51 -0.119109 12 H s 49 -0.118498 11 H s + 27 -0.116508 6 C px 34 -0.108413 7 H s - Vector 9 Occ=2.000000D+00 E=-4.746952D-01 + Vector 9 Occ=2.000000D+00 E=-4.747015D-01 MO Center= -1.2D-01, -1.0D-01, -5.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.180875 1 C px 42 -0.158876 10 C px - 12 -0.154882 2 C px 16 -0.152640 2 C px + 3 0.180889 1 C px 42 -0.158874 10 C px + 12 -0.154882 2 C px 16 -0.152646 2 C px + 14 0.146331 2 C pz 6 -0.144848 1 C s + 15 0.143266 2 C s 19 -0.129626 3 H s + 49 0.119183 11 H s 18 0.111783 2 C pz - Vector 10 Occ=2.000000D+00 E=-4.480166D-01 + Vector 10 Occ=2.000000D+00 E=-4.480199D-01 MO Center= 7.9D-02, -1.4D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.211833 1 C py 27 0.202794 6 C px - 30 0.189624 6 C s 13 0.158945 2 C py + 4 0.211835 1 C py 27 0.202790 6 C px + 30 0.189652 6 C s 13 0.158938 2 C py + 8 0.149619 1 C py 42 -0.149284 10 C px + 23 -0.141140 5 H s 51 -0.135722 12 H s + 43 -0.132525 10 C py 12 -0.130390 2 C px - Vector 11 Occ=2.000000D+00 E=-4.322984D-01 + Vector 11 Occ=2.000000D+00 E=-4.323040D-01 MO Center= -5.7D-01, -4.4D-01, 5.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.263476 1 C pz 9 0.204945 1 C pz - 28 0.161846 6 C py 19 -0.160865 3 H s + 5 0.263473 1 C pz 9 0.204944 1 C pz + 28 0.161844 6 C py 19 -0.160861 3 H s + 20 -0.145970 3 H s 21 0.139079 4 H s + 14 0.121801 2 C pz 13 0.112919 2 C py + 22 0.112375 4 H s 32 0.106364 6 C py - Vector 12 Occ=2.000000D+00 E=-3.796985D-01 + Vector 12 Occ=2.000000D+00 E=-3.797052D-01 MO Center= -2.5D-01, -4.8D-01, 2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.181530 6 C px 23 0.180121 5 H s - 5 0.179146 1 C pz 24 0.178321 5 H s - 43 -0.177698 10 C py 13 0.157839 2 C py - 12 -0.154972 2 C px 28 -0.153472 6 C py + 27 0.181515 6 C px 23 0.180115 5 H s + 5 0.179166 1 C pz 24 0.178313 5 H s + 43 -0.177686 10 C py 13 0.157822 2 C py + 12 -0.154970 2 C px 28 -0.153496 6 C py + 9 0.149298 1 C pz 4 -0.145919 1 C py - Vector 13 Occ=2.000000D+00 E=-3.736123D-01 + Vector 13 Occ=2.000000D+00 E=-3.736150D-01 MO Center= 2.8D-01, 1.3D-01, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.242504 10 C px 28 -0.202006 6 C py - 4 0.187585 1 C py 46 0.180574 10 C px - 34 0.151404 7 H s 51 0.151418 12 H s + 42 0.242510 10 C px 28 -0.201987 6 C py + 4 0.187611 1 C py 46 0.180578 10 C px + 34 0.151388 7 H s 51 0.151431 12 H s + 8 0.149914 1 C py 32 -0.146299 6 C py + 49 -0.146930 11 H s 36 -0.139689 8 H s - Vector 14 Occ=2.000000D+00 E=-3.568159D-01 + Vector 14 Occ=2.000000D+00 E=-3.568225D-01 MO Center= 9.9D-02, 1.1D-01, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.224733 1 C px 12 -0.215106 2 C px - 42 0.190197 10 C px 7 0.178511 1 C px - 27 0.166446 6 C px 37 0.153170 8 H s - 46 0.152168 10 C px 52 0.152710 12 H s + 3 0.224729 1 C px 12 -0.215102 2 C px + 42 0.190191 10 C px 7 0.178506 1 C px + 27 0.166455 6 C px 37 0.153170 8 H s + 46 0.152166 10 C px 52 0.152691 12 H s + 16 -0.146887 2 C px 39 -0.143183 9 H s - Vector 15 Occ=2.000000D+00 E=-3.447630D-01 + Vector 15 Occ=2.000000D+00 E=-3.447647D-01 MO Center= 3.2D-02, -6.5D-02, -1.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.244134 2 C py 39 -0.196777 9 H s - 17 0.184683 2 C py 43 -0.185164 10 C py - 20 0.161429 3 H s 44 0.159494 10 C pz - 29 0.150538 6 C pz + 13 0.244145 2 C py 39 -0.196750 9 H s + 17 0.184690 2 C py 43 -0.185182 10 C py + 20 0.161419 3 H s 44 0.159483 10 C pz + 19 0.149891 3 H s 29 0.150539 6 C pz + 4 -0.146074 1 C py 5 -0.139823 1 C pz - Vector 16 Occ=2.000000D+00 E=-1.614598D-01 + Vector 16 Occ=2.000000D+00 E=-1.614616D-01 MO Center= 7.1D-01, 1.6D-01, -1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.427207 10 C pz 33 0.391378 6 C pz - 44 -0.317552 10 C pz 29 0.286935 6 C pz - 32 0.226632 6 C py 28 0.194207 6 C py - 18 0.164422 2 C pz 39 0.157007 9 H s + 48 -0.427234 10 C pz 33 0.391348 6 C pz + 44 -0.317575 10 C pz 29 0.286912 6 C pz + 32 0.226623 6 C py 28 0.194203 6 C py + 18 0.164441 2 C pz 39 0.156984 9 H s + 45 0.136892 10 C s 14 0.125973 2 C pz - Vector 17 Occ=0.000000D+00 E=-2.717391D-02 + Vector 17 Occ=0.000000D+00 E=-2.717455D-02 MO Center= 4.3D-01, 3.1D-01, -7.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.831399 9 H s 45 -0.487768 10 C s - 48 0.442456 10 C pz 33 0.283244 6 C pz - 44 0.272824 10 C pz 30 -0.268114 6 C s - 38 0.251944 9 H s 29 0.207638 6 C pz - 50 0.192176 11 H s 47 0.153899 10 C py + 39 0.831275 9 H s 45 -0.487836 10 C s + 48 0.442431 10 C pz 33 0.283365 6 C pz + 44 0.272811 10 C pz 30 -0.268140 6 C s + 38 0.251927 9 H s 29 0.207701 6 C pz + 50 0.192226 11 H s 47 0.153896 10 C py - Vector 18 Occ=0.000000D+00 E= 3.246716D-02 + Vector 18 Occ=0.000000D+00 E= 3.247599D-02 MO Center= 2.7D-01, -3.0D-01, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.788451 2 C pz 39 0.721620 9 H s - 20 0.489874 3 H s 14 0.392989 2 C pz - 15 -0.386372 2 C s 33 -0.376666 6 C pz - 32 -0.203396 6 C py 30 0.185878 6 C s - 6 -0.177848 1 C s 9 0.173457 1 C pz + 18 0.788476 2 C pz 39 0.721893 9 H s + 20 0.489933 3 H s 14 0.392977 2 C pz + 15 -0.386485 2 C s 33 -0.376634 6 C pz + 32 -0.203375 6 C py 30 0.185776 6 C s + 6 -0.177901 1 C s 9 0.173488 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.289530D-01 + Vector 19 Occ=0.000000D+00 E= 1.289508D-01 MO Center= -3.7D-01, -1.7D-01, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.463536 1 C s 22 -0.874362 4 H s - 24 -0.862643 5 H s 52 -0.677235 12 H s - 37 -0.639502 8 H s 45 0.612492 10 C s - 30 0.583466 6 C s 47 0.506874 10 C py - 20 -0.499286 3 H s 50 -0.474366 11 H s + 6 1.463527 1 C s 22 -0.874431 4 H s + 24 -0.862627 5 H s 52 -0.677251 12 H s + 37 -0.639430 8 H s 45 0.612512 10 C s + 30 0.583378 6 C s 47 0.506904 10 C py + 20 -0.499237 3 H s 50 -0.474410 11 H s - Vector 20 Occ=0.000000D+00 E= 1.623211D-01 - MO Center= -1.0D+00, 1.6D-02, 3.2D-01, r^2= 4.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.623134D-01 + MO Center= -1.0D+00, 1.6D-02, 3.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.131223 4 H s 24 -1.032229 5 H s - 50 0.838292 11 H s 8 -0.767821 1 C py - 7 0.665561 1 C px 46 0.638651 10 C px - 52 -0.602939 12 H s 47 -0.338455 10 C py - 4 -0.208960 1 C py 35 -0.207139 7 H s + 22 1.131009 4 H s 24 -1.032048 5 H s + 50 0.838554 11 H s 8 -0.767579 1 C py + 7 0.665652 1 C px 46 0.638852 10 C px + 52 -0.603158 12 H s 47 -0.338445 10 C py + 4 -0.208901 1 C py 35 -0.206829 7 H s - Vector 21 Occ=0.000000D+00 E= 1.669256D-01 + Vector 21 Occ=0.000000D+00 E= 1.669229D-01 MO Center= 3.7D-01, -1.5D-01, 2.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.917386 7 H s 37 -0.848090 8 H s - 50 0.699419 11 H s 8 0.664790 1 C py - 52 -0.611008 12 H s 24 0.573959 5 H s - 32 0.574671 6 C py 46 0.555010 10 C px - 15 -0.470007 2 C s 7 0.411205 1 C px + 35 0.917452 7 H s 37 -0.847904 8 H s + 50 0.699250 11 H s 8 0.665084 1 C py + 52 -0.610718 12 H s 24 0.574294 5 H s + 32 0.574666 6 C py 46 0.554782 10 C px + 15 -0.470052 2 C s 7 0.410952 1 C px - Vector 22 Occ=0.000000D+00 E= 1.789469D-01 + Vector 22 Occ=0.000000D+00 E= 1.789437D-01 MO Center= -4.4D-01, -1.9D-01, -2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.783245 1 C s 20 -1.193099 3 H s - 45 -0.871604 10 C s 50 0.679157 11 H s - 52 0.664027 12 H s 30 -0.644341 6 C s - 37 0.600020 8 H s 22 -0.581553 4 H s - 15 -0.535968 2 C s 24 -0.501656 5 H s + 6 1.783175 1 C s 20 -1.192980 3 H s + 45 -0.871835 10 C s 50 0.679157 11 H s + 52 0.664322 12 H s 30 -0.644152 6 C s + 37 0.600080 8 H s 22 -0.581623 4 H s + 15 -0.535849 2 C s 24 -0.501761 5 H s - Vector 23 Occ=0.000000D+00 E= 2.035409D-01 + Vector 23 Occ=0.000000D+00 E= 2.035371D-01 MO Center= -4.6D-01, 2.5D-01, -1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.569161 10 C s 20 -1.072024 3 H s - 9 -0.952415 1 C pz 50 -0.850775 11 H s - 52 -0.853572 12 H s 15 -0.750498 2 C s - 22 0.634040 4 H s 24 0.571680 5 H s - 30 -0.486965 6 C s 18 0.442251 2 C pz + 45 1.569095 10 C s 20 -1.072124 3 H s + 9 -0.952390 1 C pz 50 -0.850722 11 H s + 52 -0.853464 12 H s 15 -0.750731 2 C s + 22 0.633904 4 H s 24 0.571501 5 H s + 30 -0.487231 6 C s 18 0.442300 2 C pz - Vector 24 Occ=0.000000D+00 E= 2.076703D-01 + Vector 24 Occ=0.000000D+00 E= 2.076732D-01 MO Center= 4.9D-01, -6.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.740490 6 C s 35 -1.031179 7 H s - 37 -0.959538 8 H s 20 -0.823957 3 H s - 9 -0.769934 1 C pz 45 -0.741925 10 C s - 24 0.657931 5 H s 52 0.491743 12 H s - 22 0.475694 4 H s 50 0.400819 11 H s + 30 1.740525 6 C s 35 -1.031166 7 H s + 37 -0.959596 8 H s 20 -0.824035 3 H s + 9 -0.769996 1 C pz 45 -0.741698 10 C s + 24 0.657990 5 H s 52 0.491559 12 H s + 22 0.475728 4 H s 50 0.400665 11 H s - Vector 25 Occ=0.000000D+00 E= 2.471949D-01 + Vector 25 Occ=0.000000D+00 E= 2.471878D-01 MO Center= -3.6D-01, -1.2D-02, 1.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.672181 2 C s 6 -1.141658 1 C s - 7 -1.071257 1 C px 30 -0.872430 6 C s - 46 0.706582 10 C px 45 -0.666225 10 C s - 50 0.654722 11 H s 16 -0.603182 2 C px - 52 -0.591079 12 H s 47 0.541605 10 C py + 15 2.671761 2 C s 6 -1.141543 1 C s + 7 -1.071299 1 C px 30 -0.872439 6 C s + 46 0.706888 10 C px 45 -0.665916 10 C s + 50 0.654990 11 H s 16 -0.603130 2 C px + 52 -0.591489 12 H s 47 0.541430 10 C py - Vector 26 Occ=0.000000D+00 E= 2.495990D-01 + Vector 26 Occ=0.000000D+00 E= 2.495975D-01 MO Center= 4.7D-01, -2.1D-02, 3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.144242 7 H s 37 -0.919840 8 H s - 52 0.866377 12 H s 50 -0.779074 11 H s - 22 0.757782 4 H s 8 -0.745682 1 C py - 15 0.749209 2 C s 46 -0.749129 10 C px - 32 0.723062 6 C py 24 -0.671291 5 H s + 35 1.144431 7 H s 37 -0.919789 8 H s + 52 0.866072 12 H s 50 -0.778703 11 H s + 22 0.757734 4 H s 15 0.750401 2 C s + 8 -0.745826 1 C py 46 -0.748774 10 C px + 32 0.722995 6 C py 24 -0.671135 5 H s - Vector 27 Occ=0.000000D+00 E= 3.557826D-01 + Vector 27 Occ=0.000000D+00 E= 3.557777D-01 MO Center= 3.4D-01, 2.3D-01, -5.9D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.712967 2 C px 17 1.645482 2 C py - 47 1.532858 10 C py 45 -1.469516 10 C s - 15 1.456539 2 C s 32 -1.373451 6 C py - 7 1.131051 1 C px 6 0.937048 1 C s - 35 -0.936858 7 H s 37 0.926093 8 H s + 16 1.712762 2 C px 17 1.645596 2 C py + 47 1.532846 10 C py 45 -1.469477 10 C s + 15 1.456300 2 C s 32 -1.373444 6 C py + 7 1.131055 1 C px 6 0.937012 1 C s + 35 -0.936984 7 H s 37 0.926251 8 H s - Vector 28 Occ=0.000000D+00 E= 4.077048D-01 + Vector 28 Occ=0.000000D+00 E= 4.077076D-01 MO Center= 8.5D-01, -3.0D-01, 1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.263284 6 C s 31 2.172210 6 C px - 16 2.070514 2 C px 17 -1.890186 2 C py - 15 1.262012 2 C s 47 -1.035727 10 C py - 45 0.869197 10 C s 32 -0.827372 6 C py - 46 -0.823804 10 C px 8 0.814064 1 C py + 30 -2.263423 6 C s 31 2.172278 6 C px + 16 2.070689 2 C px 17 -1.889969 2 C py + 15 1.262363 2 C s 47 -1.035532 10 C py + 45 0.868988 10 C s 32 -0.827480 6 C py + 46 -0.823798 10 C px 8 0.814068 1 C py - Vector 29 Occ=0.000000D+00 E= 6.476900D-01 - MO Center= -4.3D-01, -9.0D-02, -2.4D-02, r^2= 3.4D+00 + Vector 29 Occ=0.000000D+00 E= 6.476859D-01 + MO Center= -4.3D-01, -8.9D-02, -2.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.622409 1 C py 4 -0.461861 1 C py - 46 -0.451758 10 C px 31 0.409493 6 C px - 27 -0.391318 6 C px 23 0.385162 5 H s - 42 0.353955 10 C px 9 -0.331206 1 C pz - 47 -0.325370 10 C py 21 -0.323580 4 H s + 8 0.622401 1 C py 4 -0.461866 1 C py + 46 -0.451778 10 C px 31 0.409442 6 C px + 27 -0.391283 6 C px 23 0.385160 5 H s + 42 0.353985 10 C px 9 -0.331259 1 C pz + 47 -0.325378 10 C py 21 -0.323561 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.697979D-01 + MO Center= -3.8D-01, -3.9D-01, -5.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.896927 1 C px 32 -0.634111 6 C py + 3 -0.613380 1 C px 46 -0.525338 10 C px + 9 -0.503967 1 C pz 47 0.497002 10 C py + 16 0.455780 2 C px 39 0.404720 9 H s + 28 0.354769 6 C py 6 0.322559 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.055644D-01 + MO Center= -4.4D-01, -2.5D-01, 9.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.802065 1 C px 15 -0.761193 2 C s + 8 0.663936 1 C py 3 -0.510155 1 C px + 47 -0.482338 10 C py 16 0.478960 2 C px + 9 0.437139 1 C pz 4 -0.377591 1 C py + 44 -0.355226 10 C pz 43 0.350763 10 C py + + Vector 32 Occ=0.000000D+00 E= 7.380233D-01 + MO Center= 3.3D-03, 2.1D-01, -2.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.865569 10 C py 39 0.790826 9 H s + 9 0.600063 1 C pz 14 -0.480843 2 C pz + 43 -0.466634 10 C py 16 -0.417313 2 C px + 15 0.384972 2 C s 5 -0.369527 1 C pz + 18 0.344407 2 C pz 31 0.313223 6 C px + + Vector 33 Occ=0.000000D+00 E= 7.752784D-01 + MO Center= 2.2D-01, 5.8D-01, -2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.833772 10 C pz 44 -0.771496 10 C pz + 39 0.749423 9 H s 9 -0.654099 1 C pz + 38 -0.430061 9 H s 18 0.406864 2 C pz + 36 -0.335549 8 H s 31 0.317337 6 C px + 19 -0.280138 3 H s 5 0.260241 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.916407D-01 + MO Center= 7.6D-01, -3.4D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.684191 6 C pz 33 -0.651207 6 C pz + 9 0.624473 1 C pz 28 0.530700 6 C py + 32 -0.497220 6 C py 16 -0.372762 2 C px + 44 -0.329697 10 C pz 48 0.325727 10 C pz + 5 -0.280947 1 C pz 51 0.269673 12 H s + + Vector 35 Occ=0.000000D+00 E= 8.035051D-01 + MO Center= 6.4D-01, 2.3D-01, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.057168 2 C pz 33 -0.844593 6 C pz + 48 -0.693451 10 C pz 29 0.556488 6 C pz + 9 -0.493866 1 C pz 14 -0.493728 2 C pz + 44 0.494657 10 C pz 47 -0.492442 10 C py + 16 0.459613 2 C px 15 -0.422534 2 C s + + Vector 36 Occ=0.000000D+00 E= 8.324511D-01 + MO Center= 5.5D-01, 4.4D-02, 2.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.007175 2 C py 47 0.924761 10 C py + 18 -0.619646 2 C pz 13 -0.572707 2 C py + 31 -0.546071 6 C px 34 0.529142 7 H s + 49 -0.388699 11 H s 14 0.355547 2 C pz + 43 -0.352077 10 C py 33 -0.348272 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.509419D-01 + MO Center= -1.6D-02, -3.4D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.167543 2 C px 7 0.836237 1 C px + 12 -0.718597 2 C px 18 -0.633225 2 C pz + 31 0.577272 6 C px 8 0.467931 1 C py + 17 0.427192 2 C py 27 -0.401764 6 C px + 39 -0.389028 9 H s 36 -0.376678 8 H s + + Vector 38 Occ=0.000000D+00 E= 9.251242D-01 + MO Center= -2.4D-01, -7.7D-02, -2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.465829 2 C py 8 -1.152061 1 C py + 30 0.739897 6 C s 22 0.719107 4 H s + 39 -0.721552 9 H s 45 -0.682842 10 C s + 38 0.586653 9 H s 7 0.581421 1 C px + 50 0.523837 11 H s 4 0.517957 1 C py + + Vector 39 Occ=0.000000D+00 E= 9.544569D-01 + MO Center= -2.6D-01, -3.1D-01, -8.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.381177 2 C px 8 1.295013 1 C py + 30 -1.128234 6 C s 17 -1.091197 2 C py + 24 0.861361 5 H s 45 0.802963 10 C s + 7 -0.735506 1 C px 46 -0.722020 10 C px + 22 -0.676656 4 H s 39 -0.553724 9 H s + + Vector 40 Occ=0.000000D+00 E= 1.000819D+00 + MO Center= 2.9D-02, 9.2D-02, -1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.244145 10 C px 9 -1.002836 1 C pz + 16 -0.906055 2 C px 52 -0.904147 12 H s + 20 -0.841116 3 H s 37 -0.739745 8 H s + 50 0.702426 11 H s 6 -0.681564 1 C s + 18 0.671252 2 C pz 42 -0.616784 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.036933D+00 + MO Center= -3.4D-01, 6.3D-02, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.238228 10 C px 50 0.996904 11 H s + 20 0.912007 3 H s 16 -0.822736 2 C px + 32 0.819242 6 C py 6 -0.723545 1 C s + 17 -0.666189 2 C py 35 0.649765 7 H s + 52 -0.600516 12 H s 19 -0.583530 3 H s + + Vector 42 Occ=0.000000D+00 E= 1.065745D+00 + MO Center= -4.2D-01, -2.7D-01, 2.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.146022 6 C py 22 1.095943 4 H s + 35 0.957669 7 H s 37 -0.750586 8 H s + 21 -0.701592 4 H s 50 -0.665357 11 H s + 46 -0.624333 10 C px 17 -0.544691 2 C py + 20 -0.542714 3 H s 31 0.541701 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.077031D+00 + MO Center= 1.3D-01, -5.1D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.970747 8 H s 35 -0.814002 7 H s + 46 0.779788 10 C px 20 -0.698100 3 H s + 24 0.673399 5 H s 31 -0.627710 6 C px + 32 -0.596424 6 C py 33 0.576514 6 C pz + 18 -0.565262 2 C pz 52 -0.552862 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.090413D+00 + MO Center= -7.9D-01, -8.6D-01, 3.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.951281 5 H s 24 -0.800261 5 H s + 32 -0.770923 6 C py 46 0.642480 10 C px + 31 -0.574896 6 C px 21 -0.569316 4 H s + 37 0.503408 8 H s 30 -0.414820 6 C s + 17 -0.406387 2 C py 8 0.374272 1 C py + + Vector 45 Occ=0.000000D+00 E= 1.130852D+00 + MO Center= 1.0D+00, 7.4D-01, -8.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.455099 2 C py 47 1.302420 10 C py + 52 -1.044597 12 H s 31 -0.962156 6 C px + 37 0.819623 8 H s 51 0.815433 12 H s + 35 0.698605 7 H s 50 -0.670463 11 H s + 32 0.656913 6 C py 36 -0.566909 8 H s + + Vector 46 Occ=0.000000D+00 E= 1.137347D+00 + MO Center= -5.1D-01, -2.4D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.914596 2 C px 24 0.847575 5 H s + 7 0.808797 1 C px 22 0.739435 4 H s + 9 -0.665552 1 C pz 17 0.656051 2 C py + 35 -0.624963 7 H s 32 -0.572350 6 C py + 47 0.554099 10 C py 31 0.526591 6 C px + + Vector 47 Occ=0.000000D+00 E= 1.218115D+00 + MO Center= 1.0D-01, 3.6D-01, -1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.588979 2 C px 17 -1.838068 2 C py + 30 -1.803690 6 C s 46 -1.471274 10 C px + 31 1.268487 6 C px 45 0.968025 10 C s + 18 0.718482 2 C pz 6 0.686221 1 C s + 49 -0.669240 11 H s 51 0.583146 12 H s + + Vector 48 Occ=0.000000D+00 E= 1.480968D+00 + MO Center= 3.3D-01, -4.2D-01, -8.3D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.629341 2 C px 17 2.301814 2 C py + 45 -1.730436 10 C s 32 -1.678293 6 C py + 6 1.284361 1 C s 31 -0.960358 6 C px + 33 0.861170 6 C pz 46 -0.857387 10 C px + 7 0.826891 1 C px 30 -0.819583 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.519708D+00 + MO Center= 6.3D-01, -2.8D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.536364 6 C s 6 1.607234 1 C s + 26 -1.342699 6 C s 18 -1.048468 2 C pz + 17 1.001488 2 C py 41 -0.817109 10 C s + 35 -0.780998 7 H s 2 -0.644345 1 C s + 45 0.582898 10 C s 33 0.495371 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.655272D+00 + MO Center= 4.9D-01, 7.0D-01, -7.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.636717 10 C s 30 -2.400713 6 C s + 41 -1.624537 10 C s 17 -1.565920 2 C py + 26 1.036782 6 C s 16 0.887098 2 C px + 15 -0.720833 2 C s 47 -0.624057 10 C py + 6 0.603325 1 C s 52 -0.604834 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.870605D+00 + MO Center= -3.7D-01, -3.6D-01, 5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.109986 1 C s 30 -2.630685 6 C s + 16 2.565067 2 C px 45 -2.439784 10 C s + 15 2.021030 2 C s 2 -1.595444 1 C s + 17 1.428839 2 C py 32 -1.142966 6 C py + 26 0.781218 6 C s 47 0.725113 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.137090D+00 + MO Center= -1.4D-01, -2.6D-01, -1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.235679 2 C s 6 -2.978911 1 C s + 30 -2.071785 6 C s 11 -1.886650 2 C s + 45 -1.138455 10 C s 2 1.096501 1 C s + 7 -0.670587 1 C px 32 -0.645330 6 C py + 38 -0.580888 9 H s 18 -0.537181 2 C pz center of mass -------------- - x = 0.11454829 y = -0.13054088 z = 0.03988817 + x = 0.11455262 y = -0.13054464 z = 0.03986756 moments of inertia (a.u.) ------------------ - 196.456432064063 -15.076191079151 -6.570996507540 - -15.076191079151 226.772688786355 49.344147129028 - -6.570996507540 49.344147129028 364.310680697862 + 196.456365614259 -15.076450728158 -6.572685030244 + -15.076450728158 226.773544391305 49.345497872591 + -6.572685030244 49.345497872591 364.309669812318 Multipole analysis of the density --------------------------------- @@ -48853,19 +79525,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.355024 -1.615106 -1.615106 2.875188 - 1 0 1 0 -0.116912 2.180077 2.180077 -4.477066 - 1 0 0 1 -0.054334 -0.527347 -0.527347 1.000361 + 1 1 0 0 -0.354657 -1.614978 -1.614978 2.875298 + 1 0 1 0 -0.117441 2.179861 2.179861 -4.477162 + 1 0 0 1 -0.054210 -0.527023 -0.527023 0.999835 - 2 2 0 0 -19.684521 -73.827722 -73.827722 127.970924 - 2 1 1 0 0.886966 -4.877679 -4.877679 10.642325 - 2 1 0 1 -0.479276 -1.962226 -1.962226 3.445176 - 2 0 2 0 -20.477378 -64.017489 -64.017489 107.557601 - 2 0 1 1 0.387026 15.198412 15.198412 -30.009798 - 2 0 0 2 -20.887596 -21.819073 -21.819073 22.750550 + 2 2 0 0 -19.683435 -73.827132 -73.827132 127.970830 + 2 1 1 0 0.886386 -4.878020 -4.878020 10.642426 + 2 1 0 1 -0.479230 -1.962608 -1.962608 3.445985 + 2 0 2 0 -20.477517 -64.017318 -64.017318 107.557120 + 2 0 1 1 0.387468 15.198840 15.198840 -30.010212 + 2 0 0 2 -20.887627 -21.819174 -21.819174 22.750721 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -48886,28 +79619,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.345883 -1.421841 0.306492 -0.000676 0.001818 -0.002022 - 2 C 0.222669 -0.126438 0.097511 -0.009200 0.016209 -0.005464 - 3 H -2.866445 -2.224936 -1.524103 0.002021 0.000737 0.000603 - 4 H -3.840020 -0.107604 0.856040 -0.001201 -0.002442 -0.001542 - 5 H -2.261775 -2.954396 1.675061 -0.000081 0.002528 -0.002514 - 6 C 2.444956 -1.383339 0.604356 -0.004456 0.001732 -0.019476 - 7 H 2.442153 -2.986832 1.830401 -0.001950 0.016930 0.005497 - 8 H 4.173806 -0.306386 0.402609 -0.004202 0.002994 -0.002477 - 9 H 0.861406 -0.105735 -2.463201 0.020826 -0.044932 -0.013516 - 10 C 0.270254 2.460202 -0.802070 -0.004157 0.000488 0.022094 - 11 H -1.297853 3.686110 -0.259231 0.004172 0.005280 0.018894 - 12 H 2.111932 3.351207 -0.754947 -0.001096 -0.001343 -0.000077 + 1 C -2.345877 -1.421847 0.306470 -0.000677 0.001817 -0.002021 + 2 C 0.222687 -0.126469 0.097448 -0.009201 0.016207 -0.005469 + 3 H -2.866461 -2.224940 -1.524110 0.002023 0.000738 0.000605 + 4 H -3.840004 -0.107590 0.856042 -0.001203 -0.002442 -0.001541 + 5 H -2.261766 -2.954387 1.675056 -0.000081 0.002527 -0.002512 + 6 C 2.444965 -1.383314 0.604392 -0.004455 0.001729 -0.019479 + 7 H 2.442145 -2.986829 1.830381 -0.001950 0.016931 0.005501 + 8 H 4.173797 -0.306380 0.402608 -0.004202 0.002994 -0.002477 + 9 H 0.861389 -0.105744 -2.463128 0.020823 -0.044923 -0.013512 + 10 C 0.270244 2.460195 -0.802126 -0.004155 0.000486 0.022094 + 11 H -1.297852 3.686114 -0.259175 0.004172 0.005280 0.018889 + 12 H 2.111934 3.351204 -0.754938 -0.001095 -0.001343 -0.000077 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.20536869009919 + neb: final energy -156.20537060411073 neb: running bead 7 NWChem DFT Module @@ -48917,6 +79650,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -48933,9 +79676,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -48964,7 +79707,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -48976,315 +79719,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 334.9 - Time prior to 1st pass: 334.9 + Time after variat. SCF: 58.3 + Time prior to 1st pass: 58.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.900D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2731381508 -2.77D+02 6.27D-04 6.13D-04 335.4 - d= 0,ls=0.0,diis 2 -156.2732725032 -1.34D-04 1.78D-04 2.42D-05 335.8 - d= 0,ls=0.0,diis 3 -156.2732728247 -3.22D-07 8.64D-05 2.80D-05 336.0 - d= 0,ls=0.0,diis 4 -156.2732764255 -3.60D-06 1.67D-05 5.23D-07 336.3 - d= 0,ls=0.0,diis 5 -156.2732765010 -7.55D-08 5.90D-06 5.67D-08 336.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2732765070 -6.03D-09 2.45D-06 2.10D-08 336.9 - d= 0,ls=0.0,diis 7 -156.2732765099 -2.90D-09 6.39D-07 3.63D-10 337.2 + d= 0,ls=0.0,diis 1 -156.2731378747 -2.77D+02 6.27D-04 6.14D-04 58.3 + d= 0,ls=0.0,diis 2 -156.2732724162 -1.35D-04 1.76D-04 2.41D-05 58.4 + d= 0,ls=0.0,diis 3 -156.2732727833 -3.67D-07 8.52D-05 2.77D-05 58.4 + d= 0,ls=0.0,diis 4 -156.2732763232 -3.54D-06 1.67D-05 4.88D-07 58.5 + d= 0,ls=0.0,diis 5 -156.2732763983 -7.51D-08 4.68D-06 2.95D-08 58.5 - Total DFT energy = -156.273276509927 - One electron energy = -447.426229327365 - Coulomb energy = 194.936753532508 - Exchange-Corr. energy = -24.555432078484 - Nuclear repulsion energy = 120.771631363414 + Total DFT energy = -156.273276398255 + One electron energy = -447.426180624486 + Coulomb energy = 194.936587405744 + Exchange-Corr. energy = -24.555417138070 + Nuclear repulsion energy = 120.771733958557 - Numeric. integr. density = 32.000031235226 + Numeric. integr. density = 32.000031239157 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008572D+01 + Vector 1 Occ=2.000000D+00 E=-1.013755D+01 + MO Center= 1.3D-01, -1.0D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985649 2 C s 11 0.112666 2 C s + 15 -0.101807 2 C s 30 0.032531 6 C s + 40 -0.029373 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.013110D+01 + MO Center= 1.7D-01, 1.2D+00, -5.3D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985473 10 C s 41 0.110316 10 C s + 45 -0.083595 10 C s 10 0.029331 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011878D+01 + MO Center= -1.2D+00, -7.7D-01, 1.8D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985892 1 C s 2 0.112518 1 C s + 6 -0.094666 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008570D+01 MO Center= 1.3D+00, -7.2D-01, 4.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985482 6 C s + 25 0.985482 6 C s 26 0.107191 6 C s + 30 -0.082679 6 C s 15 0.025054 2 C s - Vector 5 Occ=2.000000D+00 E=-8.284420D-01 + Vector 5 Occ=2.000000D+00 E=-8.284486D-01 MO Center= 1.3D-01, -9.2D-03, -3.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.392035 2 C s 45 0.230614 10 C s - 6 0.189188 1 C s 10 -0.168748 2 C s - 11 0.165535 2 C s 30 0.153673 6 C s + 15 0.392035 2 C s 45 0.230622 10 C s + 6 0.189199 1 C s 10 -0.168747 2 C s + 11 0.165535 2 C s 30 0.153653 6 C s + 40 -0.106244 10 C s 41 0.105290 10 C s + 26 0.101798 6 C s 25 -0.092525 6 C s - Vector 6 Occ=2.000000D+00 E=-6.984065D-01 + Vector 6 Occ=2.000000D+00 E=-6.984148D-01 MO Center= -7.4D-01, -4.0D-01, 6.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.563249 1 C s 45 -0.270183 10 C s - 1 -0.184537 1 C s 2 0.174700 1 C s + 6 0.563249 1 C s 45 -0.270215 10 C s + 1 -0.184535 1 C s 2 0.174700 1 C s + 12 -0.136486 2 C px 30 -0.116701 6 C s + 23 0.110456 5 H s 19 0.105568 3 H s + 21 0.105823 4 H s 40 0.091747 10 C s - Vector 7 Occ=2.000000D+00 E=-6.703924D-01 + Vector 7 Occ=2.000000D+00 E=-6.703930D-01 MO Center= 6.3D-01, 3.2D-02, 9.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.414354 6 C s 45 -0.400772 10 C s - 26 0.168973 6 C s 25 -0.163369 6 C s + 30 0.414350 6 C s 45 -0.400753 10 C s + 26 0.168977 6 C s 25 -0.163374 6 C s + 13 -0.149181 2 C py 40 0.133938 10 C s + 12 0.132554 2 C px 41 -0.130811 10 C s + 34 0.105919 7 H s 49 -0.087918 11 H s - Vector 8 Occ=2.000000D+00 E=-5.233103D-01 + Vector 8 Occ=2.000000D+00 E=-5.233125D-01 MO Center= 3.1D-01, 2.1D-01, 2.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.467820 2 C s 45 -0.285744 10 C s - 30 -0.267725 6 C s 43 -0.201000 10 C py - 6 -0.178741 1 C s + 15 0.467810 2 C s 45 -0.285749 10 C s + 30 -0.267719 6 C s 43 -0.201012 10 C py + 6 -0.178742 1 C s 27 -0.139054 6 C px + 3 0.137686 1 C px 51 -0.126681 12 H s + 10 -0.114411 2 C s 49 -0.109626 11 H s - Vector 9 Occ=2.000000D+00 E=-4.703665D-01 + Vector 9 Occ=2.000000D+00 E=-4.703719D-01 MO Center= -4.1D-02, 5.6D-02, -9.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.159602 1 C px 43 0.153990 10 C py + 3 0.159608 1 C px 43 0.153991 10 C py + 49 0.143204 11 H s 14 0.142217 2 C pz + 42 -0.131374 10 C px 19 -0.123594 3 H s + 27 -0.123342 6 C px 15 0.120469 2 C s + 6 -0.118323 1 C s 12 -0.116352 2 C px - Vector 10 Occ=2.000000D+00 E=-4.473501D-01 + Vector 10 Occ=2.000000D+00 E=-4.473521D-01 MO Center= 2.1D-01, -1.6D-01, 1.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.206139 1 C py 27 0.201315 6 C px - 30 0.191933 6 C s 42 -0.185832 10 C px - 12 -0.170711 2 C px + 4 0.206152 1 C py 27 0.201311 6 C px + 30 0.191966 6 C s 42 -0.185829 10 C px + 12 -0.170691 2 C px 8 0.143565 1 C py + 23 -0.140387 5 H s 51 -0.140103 12 H s + 16 -0.138794 2 C px 46 -0.131759 10 C px - Vector 11 Occ=2.000000D+00 E=-4.287664D-01 + Vector 11 Occ=2.000000D+00 E=-4.287714D-01 MO Center= -2.6D-01, -4.4D-01, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.208969 6 C py 5 0.189941 1 C pz - 21 0.159206 4 H s + 28 0.208967 6 C py 5 0.189945 1 C pz + 21 0.159212 4 H s 9 0.149382 1 C pz + 32 0.139885 6 C py 22 0.135753 4 H s + 34 -0.135290 7 H s 4 0.130925 1 C py + 3 -0.128842 1 C px 44 0.121289 10 C pz - Vector 12 Occ=2.000000D+00 E=-3.891983D-01 + Vector 12 Occ=2.000000D+00 E=-3.892052D-01 MO Center= -4.4D-01, -3.9D-01, -6.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.275523 1 C pz 9 0.222411 1 C pz - 19 -0.183055 3 H s 20 -0.171147 3 H s + 5 0.275530 1 C pz 9 0.222414 1 C pz + 19 -0.183056 3 H s 20 -0.171143 3 H s + 43 -0.149888 10 C py 28 -0.146743 6 C py + 23 0.142827 5 H s 24 0.138105 5 H s + 47 -0.134889 10 C py 12 -0.120680 2 C px - Vector 13 Occ=2.000000D+00 E=-3.730562D-01 + Vector 13 Occ=2.000000D+00 E=-3.730586D-01 MO Center= -1.1D-01, -3.0D-01, 2.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.217737 1 C py 27 -0.188086 6 C px - 8 0.177502 1 C py 21 0.172231 4 H s - 42 0.169397 10 C px 22 0.166426 4 H s - 3 -0.159804 1 C px 36 -0.160215 8 H s - 23 -0.155583 5 H s 37 -0.154808 8 H s + 4 0.217745 1 C py 27 -0.188080 6 C px + 8 0.177509 1 C py 21 0.172219 4 H s + 42 0.169412 10 C px 22 0.166413 4 H s + 3 -0.159769 1 C px 36 -0.160214 8 H s + 23 -0.155581 5 H s 37 -0.154802 8 H s - Vector 14 Occ=2.000000D+00 E=-3.524289D-01 + Vector 14 Occ=2.000000D+00 E=-3.524342D-01 MO Center= 6.1D-02, 2.3D-01, -3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.243262 2 C px 3 0.228708 1 C px - 42 0.220267 10 C px 52 0.200363 12 H s - 7 0.179319 1 C px 51 0.176194 12 H s - 46 0.174194 10 C px 27 0.161750 6 C px - 16 -0.153536 2 C px + 12 -0.243267 2 C px 3 0.228714 1 C px + 42 0.220265 10 C px 52 0.200354 12 H s + 7 0.179322 1 C px 51 0.176188 12 H s + 46 0.174196 10 C px 27 0.161773 6 C px + 16 -0.153541 2 C px 4 0.139554 1 C py - Vector 15 Occ=2.000000D+00 E=-3.262729D-01 + Vector 15 Occ=2.000000D+00 E=-3.262747D-01 MO Center= 1.5D-01, 1.8D-01, -1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.279830 2 C py 44 0.229224 10 C pz - 17 0.211765 2 C py 48 0.193871 10 C pz - 39 -0.184937 9 H s 29 0.172469 6 C pz - 43 -0.166144 10 C py 33 0.150761 6 C pz + 13 0.279833 2 C py 44 0.229220 10 C pz + 17 0.211765 2 C py 48 0.193868 10 C pz + 39 -0.184933 9 H s 29 0.172471 6 C pz + 43 -0.166153 10 C py 33 0.150759 6 C pz + 50 -0.142522 11 H s 35 0.129147 7 H s - Vector 16 Occ=2.000000D+00 E=-2.050393D-01 + Vector 16 Occ=2.000000D+00 E=-2.050397D-01 MO Center= 6.8D-01, -1.5D-01, -3.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.334945 6 C pz 18 0.308736 2 C pz - 29 0.288162 6 C pz 48 -0.259916 10 C pz - 14 0.256552 2 C pz 44 -0.230441 10 C pz - 32 0.213150 6 C py 39 0.210377 9 H s - 28 0.192265 6 C py + 33 0.334934 6 C pz 18 0.308754 2 C pz + 29 0.288155 6 C pz 48 -0.259915 10 C pz + 14 0.256565 2 C pz 44 -0.230441 10 C pz + 32 0.213146 6 C py 39 0.210366 9 H s + 28 0.192263 6 C py 45 0.119272 10 C s - Vector 17 Occ=0.000000D+00 E= 3.394850D-02 - MO Center= 4.1D-01, -4.0D-01, -9.3D-03, r^2= 2.7D+00 + Vector 17 Occ=0.000000D+00 E= 3.395263D-02 + MO Center= 4.1D-01, -4.0D-01, -9.2D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.665179 2 C pz 39 0.523791 9 H s - 33 -0.501872 6 C pz 20 0.467342 3 H s - 14 0.361240 2 C pz 32 -0.276475 6 C py - 29 -0.236649 6 C pz 6 -0.202518 1 C s - 17 0.200750 2 C py 9 0.177713 1 C pz + 18 0.665181 2 C pz 39 0.523646 9 H s + 33 -0.501918 6 C pz 20 0.467336 3 H s + 14 0.361238 2 C pz 32 -0.276492 6 C py + 29 -0.236675 6 C pz 6 -0.202483 1 C s + 17 0.200758 2 C py 9 0.177719 1 C pz - Vector 18 Occ=0.000000D+00 E= 4.500910D-02 + Vector 18 Occ=0.000000D+00 E= 4.500328D-02 MO Center= 1.5D-01, 6.1D-01, -9.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.013796 9 H s 45 -0.918501 10 C s - 48 0.544625 10 C pz 50 0.471748 11 H s - 6 -0.271464 1 C s 44 0.257587 10 C pz - 30 -0.239185 6 C s 22 0.234460 4 H s - 15 -0.199780 2 C s 38 0.196555 9 H s + 39 1.013887 9 H s 45 -0.918519 10 C s + 48 0.544608 10 C pz 50 0.471756 11 H s + 6 -0.271497 1 C s 44 0.257577 10 C pz + 30 -0.239133 6 C s 22 0.234445 4 H s + 15 -0.199779 2 C s 38 0.196569 9 H s - Vector 19 Occ=0.000000D+00 E= 1.335156D-01 + Vector 19 Occ=0.000000D+00 E= 1.335141D-01 MO Center= 2.4D-02, -1.9D-01, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.388564 1 C s 24 -0.923203 5 H s - 52 -0.851856 12 H s 37 -0.709857 8 H s - 22 -0.645955 4 H s 30 0.624028 6 C s - 45 0.509152 10 C s 31 0.484206 6 C px - 47 0.481835 10 C py 20 -0.458305 3 H s + 6 1.388643 1 C s 24 -0.923238 5 H s + 52 -0.851885 12 H s 37 -0.709769 8 H s + 22 -0.646019 4 H s 30 0.623918 6 C s + 45 0.509160 10 C s 31 0.484164 6 C px + 47 0.481828 10 C py 20 -0.458321 3 H s - Vector 20 Occ=0.000000D+00 E= 1.614883D-01 + Vector 20 Occ=0.000000D+00 E= 1.614822D-01 MO Center= -4.3D-01, 8.4D-01, -9.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.161251 11 H s 22 0.909771 4 H s - 46 0.881708 10 C px 52 -0.785750 12 H s - 7 0.652882 1 C px 39 -0.499512 9 H s - 47 -0.401804 10 C py 48 -0.386752 10 C pz - 8 -0.339986 1 C py 24 -0.311530 5 H s + 50 1.161189 11 H s 22 0.910009 4 H s + 46 0.881654 10 C px 52 -0.785683 12 H s + 7 0.652869 1 C px 39 -0.499556 9 H s + 47 -0.401889 10 C py 48 -0.386729 10 C pz + 8 -0.340253 1 C py 24 -0.311791 5 H s - Vector 21 Occ=0.000000D+00 E= 1.691417D-01 + Vector 21 Occ=0.000000D+00 E= 1.691403D-01 MO Center= -8.7D-02, -7.2D-01, 5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.010749 5 H s 8 0.926543 1 C py - 35 0.897184 7 H s 22 -0.812715 4 H s - 37 -0.814439 8 H s 32 0.627884 6 C py - 33 -0.378242 6 C pz 47 0.281811 10 C py - 31 0.264593 6 C px 4 0.254500 1 C py + 24 1.010677 5 H s 8 0.926477 1 C py + 35 0.897225 7 H s 22 -0.812525 4 H s + 37 -0.814415 8 H s 32 0.627855 6 C py + 33 -0.378271 6 C pz 47 0.281643 10 C py + 31 0.264595 6 C px 4 0.254487 1 C py - Vector 22 Occ=0.000000D+00 E= 1.796626D-01 - MO Center= -6.3D-01, 4.7D-03, -2.2D-01, r^2= 5.8D+00 + Vector 22 Occ=0.000000D+00 E= 1.796580D-01 + MO Center= -6.3D-01, 4.9D-03, -2.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.697660 1 C s 20 -1.131255 3 H s - 45 -0.963901 10 C s 50 0.866055 11 H s - 22 -0.718096 4 H s 52 0.626734 12 H s - 47 -0.509439 10 C py 30 -0.497432 6 C s - 37 0.492693 8 H s 24 -0.459419 5 H s + 6 1.697540 1 C s 20 -1.131200 3 H s + 45 -0.964044 10 C s 50 0.866139 11 H s + 22 -0.718007 4 H s 52 0.626902 12 H s + 47 -0.509525 10 C py 30 -0.497252 6 C s + 37 0.492684 8 H s 24 -0.459441 5 H s - Vector 23 Occ=0.000000D+00 E= 2.011124D-01 + Vector 23 Occ=0.000000D+00 E= 2.011134D-01 MO Center= 8.2D-01, 2.7D-01, 1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.506495 10 C s 30 1.418846 6 C s - 52 0.989343 12 H s 35 -0.932004 7 H s - 37 -0.907791 8 H s 50 0.738417 11 H s - 15 0.553883 2 C s 20 0.539075 3 H s - 9 0.404284 1 C pz 48 -0.402814 10 C pz + 45 -1.506421 10 C s 30 1.418411 6 C s + 52 0.989192 12 H s 35 -0.931738 7 H s + 37 -0.907641 8 H s 50 0.738394 11 H s + 15 0.554263 2 C s 20 0.539803 3 H s + 9 0.404898 1 C pz 48 -0.402876 10 C pz - Vector 24 Occ=0.000000D+00 E= 2.087062D-01 + Vector 24 Occ=0.000000D+00 E= 2.087049D-01 MO Center= -7.5D-01, -8.5D-01, 2.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.289564 3 H s 9 1.177406 1 C pz - 30 -1.091182 6 C s 24 -0.826030 5 H s - 22 -0.819674 4 H s 35 0.602136 7 H s - 37 0.544861 8 H s 15 0.441114 2 C s - 18 -0.346966 2 C pz 39 -0.345273 9 H s + 20 1.289301 3 H s 9 1.177176 1 C pz + 30 -1.091908 6 C s 24 -0.825916 5 H s + 22 -0.819602 4 H s 35 0.602566 7 H s + 37 0.545380 8 H s 15 0.440789 2 C s + 18 -0.346806 2 C pz 39 -0.345234 9 H s - Vector 25 Occ=0.000000D+00 E= 2.408270D-01 + Vector 25 Occ=0.000000D+00 E= 2.408255D-01 MO Center= 2.1D-01, -2.5D-01, 3.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.065737 7 H s 24 -0.937787 5 H s - 52 0.830885 12 H s 46 -0.783457 10 C px - 22 0.771913 4 H s 50 -0.734860 11 H s - 37 -0.711176 8 H s 8 -0.671993 1 C py - 32 0.607050 6 C py 45 -0.576322 10 C s + 35 1.065787 7 H s 24 -0.937801 5 H s + 52 0.830857 12 H s 46 -0.783452 10 C px + 22 0.771803 4 H s 50 -0.734821 11 H s + 37 -0.711168 8 H s 8 -0.671860 1 C py + 32 0.607064 6 C py 45 -0.576317 10 C s - Vector 26 Occ=0.000000D+00 E= 2.560150D-01 + Vector 26 Occ=0.000000D+00 E= 2.560086D-01 MO Center= -4.1D-01, -1.5D-01, 7.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.874099 2 C s 6 -1.236490 1 C s - 7 -1.067576 1 C px 47 0.861594 10 C py - 45 -0.844452 10 C s 30 -0.741695 6 C s - 16 -0.736645 2 C px 8 -0.616946 1 C py - 31 0.449247 6 C px 35 0.429244 7 H s + 15 2.874033 2 C s 6 -1.236399 1 C s + 7 -1.067504 1 C px 47 0.861654 10 C py + 45 -0.844493 10 C s 30 -0.741760 6 C s + 16 -0.736643 2 C px 8 -0.616997 1 C py + 31 0.449194 6 C px 35 0.429411 7 H s - Vector 27 Occ=0.000000D+00 E= 3.470994D-01 - MO Center= 3.9D-01, 8.0D-02, 6.2D-04, r^2= 4.6D+00 + Vector 27 Occ=0.000000D+00 E= 3.470976D-01 + MO Center= 3.9D-01, 8.0D-02, 6.5D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.776329 2 C py 45 -1.492126 10 C s - 16 1.468975 2 C px 47 1.417575 10 C py - 32 -1.327144 6 C py 7 1.165132 1 C px - 37 1.143196 8 H s 6 1.045954 1 C s - 35 -1.015849 7 H s 15 0.875535 2 C s + 17 1.776333 2 C py 45 -1.492073 10 C s + 16 1.468895 2 C px 47 1.417529 10 C py + 32 -1.327178 6 C py 7 1.165120 1 C px + 37 1.143291 8 H s 6 1.045936 1 C s + 35 -1.015944 7 H s 15 0.875400 2 C s - Vector 28 Occ=0.000000D+00 E= 4.163878D-01 + Vector 28 Occ=0.000000D+00 E= 4.163933D-01 MO Center= 1.0D+00, -5.4D-01, 3.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.853499 6 C s 16 -2.526763 2 C px - 31 -2.411851 6 C px 15 -2.131849 2 C s - 17 1.534521 2 C py 32 1.125169 6 C py - 8 -0.838263 1 C py 46 0.807470 10 C px - 18 -0.742980 2 C pz 52 -0.673080 12 H s + 30 2.853574 6 C s 16 -2.526818 2 C px + 31 -2.411883 6 C px 15 -2.131998 2 C s + 17 1.534442 2 C py 32 1.125194 6 C py + 8 -0.838256 1 C py 46 0.807457 10 C px + 18 -0.743003 2 C pz 52 -0.673055 12 H s - Vector 29 Occ=0.000000D+00 E= 6.482227D-01 + Vector 29 Occ=0.000000D+00 E= 6.482184D-01 MO Center= -4.8D-01, 7.7D-02, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.561844 1 C py 46 -0.467344 10 C px - 4 -0.456604 1 C py 47 -0.441266 10 C py - 42 0.415149 10 C px 9 -0.371410 1 C pz - 23 0.368452 5 H s 27 -0.334182 6 C px - 43 0.322260 10 C py 21 -0.305856 4 H s + 8 0.561869 1 C py 46 -0.467379 10 C px + 4 -0.456621 1 C py 47 -0.441280 10 C py + 42 0.415179 10 C px 9 -0.371463 1 C pz + 23 0.368446 5 H s 27 -0.334134 6 C px + 43 0.322263 10 C py 21 -0.305835 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.753116D-01 + MO Center= -4.9D-01, -5.7D-01, 5.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997085 1 C px 3 -0.695807 1 C px + 16 0.634848 2 C px 46 -0.489705 10 C px + 32 -0.467734 6 C py 15 -0.431549 2 C s + 6 0.408939 1 C s 31 -0.376030 6 C px + 9 -0.366032 1 C pz 27 0.316423 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.205266D-01 + MO Center= -8.5D-02, -2.6D-04, 8.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.654378 1 C py 15 -0.572743 2 C s + 16 0.572758 2 C px 7 0.537274 1 C px + 47 -0.528045 10 C py 48 0.502138 10 C pz + 44 -0.471498 10 C pz 14 -0.392912 2 C pz + 43 0.380480 10 C py 9 0.377621 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.374447D-01 + MO Center= -8.3D-02, 2.5D-01, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.745970 10 C py 9 0.654258 1 C pz + 44 0.480438 10 C pz 48 -0.441616 10 C pz + 43 -0.404992 10 C py 17 0.392727 2 C py + 16 -0.388022 2 C px 39 0.373572 9 H s + 5 -0.370796 1 C pz 14 -0.366604 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.878677D-01 + MO Center= 9.5D-01, -2.7D-01, -2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.060931 2 C pz 33 -0.967703 6 C pz + 29 0.730448 6 C pz 38 -0.540665 9 H s + 39 0.542603 9 H s 14 -0.443253 2 C pz + 47 -0.396019 10 C py 31 0.380268 6 C px + 45 0.294127 10 C s 9 -0.284367 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.928209D-01 + MO Center= 1.7D-01, -1.0D-01, 6.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.936214 1 C pz 16 -0.784287 2 C px + 18 -0.684887 2 C pz 30 0.649560 6 C s + 32 -0.545645 6 C py 28 0.506343 6 C py + 17 0.442717 2 C py 5 -0.384958 1 C pz + 45 -0.367316 10 C s 29 0.359376 6 C pz + + Vector 35 Occ=0.000000D+00 E= 8.058466D-01 + MO Center= 2.9D-01, 7.6D-01, -8.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.962297 10 C py 48 0.938298 10 C pz + 39 0.777122 9 H s 44 -0.710035 10 C pz + 30 0.554405 6 C s 17 0.476839 2 C py + 8 -0.466324 1 C py 43 -0.415347 10 C py + 16 -0.400352 2 C px 49 -0.328830 11 H s + + Vector 36 Occ=0.000000D+00 E= 8.509185D-01 + MO Center= 2.5D-01, -3.1D-01, 3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.067591 2 C py 47 0.865047 10 C py + 18 -0.740046 2 C pz 13 -0.604380 2 C py + 7 0.593209 1 C px 34 0.532951 7 H s + 45 -0.449909 10 C s 14 0.410454 2 C pz + 8 0.391252 1 C py 16 0.392709 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.655269D-01 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.822798 2 C px 7 0.707171 1 C px + 12 -0.689603 2 C px 36 -0.563745 8 H s + 31 0.509819 6 C px 27 -0.413079 6 C px + 39 -0.388133 9 H s 18 -0.370023 2 C pz + 48 -0.366749 10 C pz 17 0.343349 2 C py + + Vector 38 Occ=0.000000D+00 E= 9.128184D-01 + MO Center= -3.9D-01, -5.9D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.550743 2 C py 8 -1.319997 1 C py + 30 0.927813 6 C s 16 -0.784979 2 C px + 22 0.750073 4 H s 48 -0.697880 10 C pz + 50 0.693575 11 H s 7 0.681651 1 C px + 45 -0.672899 10 C s 39 -0.647124 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.718013D-01 + MO Center= 4.3D-01, 5.0D-01, -3.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.519658 2 C px 46 -1.384952 10 C px + 52 0.997969 12 H s 6 0.882125 1 C s + 30 -0.845191 6 C s 32 -0.719211 6 C py + 37 0.659851 8 H s 39 -0.619716 9 H s + 50 -0.617793 11 H s 42 0.605602 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.893348D-01 + MO Center= -6.0D-01, -4.4D-01, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.195218 1 C pz 20 0.886818 3 H s + 24 -0.872080 5 H s 17 0.811942 2 C py + 8 -0.785866 1 C py 45 -0.698301 10 C s + 7 0.649584 1 C px 46 -0.644494 10 C px + 5 -0.638100 1 C pz 18 -0.632931 2 C pz + + Vector 41 Occ=0.000000D+00 E= 1.016649D+00 + MO Center= -2.3D-01, 4.9D-01, 7.1D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.006942 11 H s 46 0.898376 10 C px + 49 -0.713007 11 H s 18 -0.679057 2 C pz + 17 -0.620521 2 C py 32 0.607460 6 C py + 16 -0.501998 2 C px 6 -0.474941 1 C s + 42 -0.463121 10 C px 52 -0.464102 12 H s + + Vector 42 Occ=0.000000D+00 E= 1.058946D+00 + MO Center= -4.9D-01, -4.2D-01, 1.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.127046 4 H s 32 1.112958 6 C py + 35 0.929121 7 H s 37 -0.810502 8 H s + 20 -0.740389 3 H s 8 -0.695695 1 C py + 21 -0.632377 4 H s 50 -0.618413 11 H s + 46 -0.613264 10 C px 28 -0.537622 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.073507D+00 + MO Center= 3.9D-01, -6.2D-01, -1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.107220 8 H s 35 -0.912182 7 H s + 20 -0.889676 3 H s 32 -0.748460 6 C py + 31 -0.695016 6 C px 19 0.615401 3 H s + 33 0.614086 6 C pz 39 0.540209 9 H s + 36 -0.497109 8 H s 52 -0.462021 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.091321D+00 + MO Center= -7.8D-01, -7.1D-01, 3.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.922099 5 H s 24 -0.745673 5 H s + 46 0.707771 10 C px 32 -0.677580 6 C py + 21 -0.580445 4 H s 31 -0.549660 6 C px + 17 -0.453067 2 C py 37 0.444239 8 H s + 22 0.430681 4 H s 45 0.390763 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.127079D+00 + MO Center= -8.0D-01, 1.9D-01, -5.8D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.183083 2 C py 24 0.945115 5 H s + 47 0.938424 10 C py 46 0.791380 10 C px + 52 -0.725248 12 H s 49 0.699484 11 H s + 50 -0.693385 11 H s 30 0.689629 6 C s + 16 -0.652134 2 C px 6 -0.638929 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.138271D+00 + MO Center= 8.4D-01, 1.2D-01, 1.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.054902 6 C px 17 -0.947215 2 C py + 35 -0.949149 7 H s 47 -0.900022 10 C py + 52 0.836923 12 H s 37 -0.788929 8 H s + 51 -0.736068 12 H s 32 -0.641184 6 C py + 24 0.565984 5 H s 33 0.502982 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.175188D+00 + MO Center= 1.9D-01, 3.2D-01, -4.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.975895 2 C px 30 -1.785344 6 C s + 31 1.090050 6 C px 15 0.902102 2 C s + 6 0.858853 1 C s 46 -0.810535 10 C px + 17 -0.758343 2 C py 12 -0.680619 2 C px + 18 0.681380 2 C pz 45 0.654078 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.469684D+00 + MO Center= 3.9D-01, -4.8D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.027038 2 C px 30 -1.741875 6 C s + 17 1.696868 2 C py 45 -1.625718 10 C s + 32 -1.442493 6 C py 26 0.850729 6 C s + 31 -0.843399 6 C px 37 0.825696 8 H s + 7 0.771156 1 C px 11 0.742753 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.504890D+00 + MO Center= 8.2D-01, -5.6D-01, 3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.475015 2 C py 30 2.381097 6 C s + 6 1.530689 1 C s 45 -1.421192 10 C s + 32 -1.405206 6 C py 18 -1.386180 2 C pz + 26 -1.179958 6 C s 31 -1.143938 6 C px + 35 -1.041161 7 H s 33 0.925294 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.727789D+00 + MO Center= 1.8D-01, 6.7D-01, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.554929 10 C s 6 1.949782 1 C s + 15 -1.924887 2 C s 41 -1.686719 10 C s + 30 -1.002282 6 C s 17 -0.817304 2 C py + 16 0.778894 2 C px 2 -0.761581 1 C s + 52 -0.675087 12 H s 48 0.623451 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.839443D+00 + MO Center= 1.3D-01, -2.4D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.426899 2 C s 30 -3.380454 6 C s + 6 2.657694 1 C s 45 -2.275416 10 C s + 16 2.183691 2 C px 11 -1.224647 2 C s + 2 -1.133433 1 C s 32 -1.133221 6 C py + 26 1.006619 6 C s 17 0.896038 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.079644D+00 + MO Center= -4.2D-01, -2.9D-01, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.015357 1 C s 15 -3.720668 2 C s + 30 1.660883 6 C s 2 -1.449869 1 C s + 11 1.363947 2 C s 17 1.197971 2 C py + 45 -1.102592 10 C s 7 0.860875 1 C px + 41 0.797323 10 C s 31 -0.664395 6 C px center of mass -------------- - x = 0.12963908 y = -0.17753401 z = 0.07385496 + x = 0.12964289 y = -0.17753645 z = 0.07384938 moments of inertia (a.u.) ------------------ - 194.631294388428 -18.340662381527 -10.526942633769 - -18.340662381527 233.445094164928 58.330670055640 - -10.526942633769 58.330670055640 350.742651722475 + 194.631129666201 -18.340653999214 -10.528250485090 + -18.340653999214 233.445417110362 58.330989187554 + -10.528250485090 58.330989187554 350.741756456284 Multipole analysis of the density --------------------------------- @@ -49293,19 +80293,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.250624 -1.755322 -1.755322 3.260020 - 1 0 1 0 0.032125 2.853785 2.853785 -5.675445 - 1 0 0 1 -0.026633 -0.946593 -0.946593 1.866553 + 1 1 0 0 -0.250454 -1.755286 -1.755286 3.260117 + 1 0 1 0 0.031979 2.853743 2.853743 -5.675507 + 1 0 0 1 -0.026578 -0.946494 -0.946494 1.866411 - 2 2 0 0 -19.452421 -72.968258 -72.968258 126.484095 - 2 1 1 0 0.606869 -5.882227 -5.882227 12.371323 - 2 1 0 1 -0.329492 -3.147697 -3.147697 5.965902 - 2 0 2 0 -19.637876 -60.914995 -60.914995 102.192115 - 2 0 1 1 0.254341 18.058137 18.058137 -35.861932 - 2 0 0 2 -21.240570 -24.736166 -24.736166 28.231762 + 2 2 0 0 -19.451909 -72.967926 -72.967926 126.483943 + 2 1 1 0 0.606640 -5.882319 -5.882319 12.371277 + 2 1 0 1 -0.329434 -3.147994 -3.147994 5.966553 + 2 0 2 0 -19.637609 -60.914689 -60.914689 102.191770 + 2 0 1 1 0.254426 18.058190 18.058190 -35.861954 + 2 0 0 2 -21.240529 -24.736214 -24.736214 28.231899 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -49326,28 +80387,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.325267 -1.450433 0.332540 -0.001325 0.002129 -0.006664 - 2 C 0.246366 -0.191780 0.269452 -0.005520 0.013919 -0.036255 - 3 H -2.862976 -2.193074 -1.531277 -0.002439 -0.001662 0.000272 - 4 H -3.812988 -0.137977 0.910189 -0.000144 -0.001482 -0.002145 - 5 H -2.256266 -3.021681 1.648607 0.003266 0.005681 -0.003382 - 6 C 2.427781 -1.353945 0.771725 -0.000327 -0.001862 -0.024801 - 7 H 2.442034 -3.019762 1.905572 -0.004864 0.018168 0.002947 - 8 H 4.179115 -0.320257 0.497678 -0.002629 0.003688 -0.002761 - 9 H 0.646975 0.411178 -2.653407 0.026452 -0.087572 0.007518 - 10 C 0.320084 2.285066 -0.994190 -0.010511 0.026467 0.033877 - 11 H -1.219872 3.600845 -0.356757 -0.002640 0.017030 0.030653 - 12 H 2.130216 3.271833 -0.831214 0.000681 0.005495 0.000740 + 1 C -2.325260 -1.450437 0.332525 -0.001325 0.002128 -0.006664 + 2 C 0.246378 -0.191796 0.269431 -0.005520 0.013917 -0.036257 + 3 H -2.862986 -2.193074 -1.531284 -0.002438 -0.001661 0.000273 + 4 H -3.812976 -0.137967 0.910190 -0.000145 -0.001481 -0.002144 + 5 H -2.256260 -3.021677 1.648603 0.003266 0.005681 -0.003382 + 6 C 2.427788 -1.353930 0.771751 -0.000327 -0.001861 -0.024800 + 7 H 2.442028 -3.019766 1.905553 -0.004864 0.018168 0.002948 + 8 H 4.179108 -0.320249 0.497680 -0.002629 0.003688 -0.002762 + 9 H 0.646960 0.411178 -2.653383 0.026452 -0.087567 0.007521 + 10 C 0.320076 2.285060 -0.994209 -0.010510 0.026463 0.033872 + 11 H -1.219872 3.600846 -0.356722 -0.002641 0.017030 0.030652 + 12 H 2.130217 3.271826 -0.831216 0.000683 0.005496 0.000741 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.27327650992706 + neb: final energy -156.27327639825475 neb: running bead 8 NWChem DFT Module @@ -49357,6 +80418,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -49373,9 +80444,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -49404,7 +80475,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -49416,312 +80487,574 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 337.9 - Time prior to 1st pass: 337.9 + Time after variat. SCF: 58.8 + Time prior to 1st pass: 58.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.936D+05 #integrals = 8.880D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3371850050 -2.77D+02 5.38D-04 5.14D-04 338.6 - d= 0,ls=0.0,diis 2 -156.3372869893 -1.02D-04 1.74D-04 3.33D-05 338.9 - d= 0,ls=0.0,diis 3 -156.3372878297 -8.40D-07 7.82D-05 3.13D-05 339.2 - d= 0,ls=0.0,diis 4 -156.3372917552 -3.93D-06 9.89D-06 1.94D-07 339.5 - d= 0,ls=0.0,diis 5 -156.3372917695 -1.42D-08 5.43D-06 1.07D-07 339.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3372917832 -1.37D-08 1.40D-06 5.59D-09 340.1 - d= 0,ls=0.0,diis 7 -156.3372917840 -8.15D-10 2.87D-07 5.39D-11 340.4 + d= 0,ls=0.0,diis 1 -156.3371855035 -2.77D+02 5.38D-04 5.14D-04 58.8 + d= 0,ls=0.0,diis 2 -156.3372876374 -1.02D-04 1.73D-04 3.32D-05 58.9 + d= 0,ls=0.0,diis 3 -156.3372885019 -8.65D-07 7.74D-05 3.11D-05 58.9 + d= 0,ls=0.0,diis 4 -156.3372923953 -3.89D-06 8.51D-06 1.46D-07 58.9 + d= 0,ls=0.0,diis 5 -156.3372924108 -1.55D-08 4.26D-06 5.35D-08 59.0 - Total DFT energy = -156.337291784029 - One electron energy = -447.463041053662 - Coulomb energy = 195.003253978615 - Exchange-Corr. energy = -24.603340124573 - Nuclear repulsion energy = 120.725835415591 + Total DFT energy = -156.337292410847 + One electron energy = -447.462859159083 + Coulomb energy = 195.003089392361 + Exchange-Corr. energy = -24.603340315884 + Nuclear repulsion energy = 120.725817671759 - Numeric. integr. density = 31.999972137423 + Numeric. integr. density = 31.999972132226 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009220D+01 + Vector 1 Occ=2.000000D+00 E=-1.012660D+01 + MO Center= 1.4D-01, -1.2D-01, 1.7D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985245 2 C s 11 0.111044 2 C s + 15 -0.098258 2 C s 30 0.033497 6 C s + 1 -0.032879 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011651D+01 + MO Center= 1.4D-01, 1.1D+00, -5.7D-01, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.969189 10 C s 1 -0.182740 1 C s + 41 0.110689 10 C s 45 -0.091466 10 C s + 6 0.028019 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011501D+01 + MO Center= -1.2D+00, -7.2D-01, 1.6D-01, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.968714 1 C s 40 0.181325 10 C s + 2 0.110136 1 C s 6 -0.091369 1 C s + 10 0.036261 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009218D+01 MO Center= 1.3D+00, -7.1D-01, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985362 6 C s + 25 0.985362 6 C s 26 0.106925 6 C s + 30 -0.082392 6 C s 15 0.025666 2 C s - Vector 5 Occ=2.000000D+00 E=-8.173820D-01 + Vector 5 Occ=2.000000D+00 E=-8.173855D-01 MO Center= 1.3D-01, -4.5D-02, 1.3D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.349341 2 C s 45 0.254513 10 C s - 6 0.205972 1 C s 30 0.176979 6 C s - 11 0.167836 2 C s 10 -0.164265 2 C s + 15 0.349347 2 C s 45 0.254516 10 C s + 6 0.205975 1 C s 30 0.176965 6 C s + 11 0.167838 2 C s 10 -0.164266 2 C s + 26 0.107521 6 C s 40 -0.107960 10 C s + 41 0.105856 10 C s 25 -0.097031 6 C s - Vector 6 Occ=2.000000D+00 E=-6.946557D-01 + Vector 6 Occ=2.000000D+00 E=-6.946587D-01 MO Center= -6.8D-01, -3.0D-01, 1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548591 1 C s 45 -0.335503 10 C s - 1 -0.178888 1 C s 2 0.168997 1 C s + 6 0.548584 1 C s 45 -0.335526 10 C s + 1 -0.178885 1 C s 2 0.168994 1 C s + 12 -0.122286 2 C px 40 0.109722 10 C s + 23 0.107931 5 H s 41 -0.102626 10 C s + 21 0.102061 4 H s 19 0.101286 3 H s - Vector 7 Occ=2.000000D+00 E=-6.760430D-01 + Vector 7 Occ=2.000000D+00 E=-6.760423D-01 MO Center= 6.1D-01, -3.7D-02, 1.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416249 6 C s 45 -0.388800 10 C s - 26 0.172360 6 C s 25 -0.165246 6 C s + 30 0.416245 6 C s 45 -0.388779 10 C s + 26 0.172362 6 C s 25 -0.165248 6 C s + 12 0.141447 2 C px 40 0.127432 10 C s + 13 -0.124891 2 C py 6 -0.123432 1 C s + 41 -0.122608 10 C s 34 0.103333 7 H s - Vector 8 Occ=2.000000D+00 E=-5.168075D-01 + Vector 8 Occ=2.000000D+00 E=-5.168065D-01 MO Center= 3.7D-01, -8.1D-02, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.474211 2 C s 30 -0.267053 6 C s - 45 -0.236575 10 C s 6 -0.186393 1 C s - 27 -0.173136 6 C px 43 -0.169014 10 C py - 3 0.153944 1 C px + 15 0.474211 2 C s 30 -0.267055 6 C s + 45 -0.236578 10 C s 6 -0.186396 1 C s + 27 -0.173120 6 C px 43 -0.169018 10 C py + 3 0.153949 1 C px 10 -0.127885 2 C s + 11 0.126983 2 C s 36 -0.122402 8 H s - Vector 9 Occ=2.000000D+00 E=-4.615408D-01 + Vector 9 Occ=2.000000D+00 E=-4.615420D-01 MO Center= 2.6D-02, 2.5D-01, -1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.207848 10 C py 49 0.162083 11 H s + 43 0.207852 10 C py 49 0.162088 11 H s + 14 0.144561 2 C pz 47 0.142387 10 C py + 5 0.132531 1 C pz 50 0.122397 11 H s + 27 -0.120014 6 C px 3 0.118598 1 C px + 19 -0.117530 3 H s 38 -0.118023 9 H s - Vector 10 Occ=2.000000D+00 E=-4.454773D-01 + Vector 10 Occ=2.000000D+00 E=-4.454771D-01 MO Center= 2.6D-01, -2.1D-01, 1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.202644 2 C px 4 0.195193 1 C py - 42 -0.195035 10 C px 27 0.180180 6 C px - 30 0.167037 6 C s + 12 -0.202633 2 C px 4 0.195204 1 C py + 42 -0.195036 10 C px 27 0.180190 6 C px + 30 0.167061 6 C s 16 -0.149461 2 C px + 46 -0.142260 10 C px 51 -0.140910 12 H s + 23 -0.138896 5 H s 8 0.135852 1 C py - Vector 11 Occ=2.000000D+00 E=-4.372363D-01 + Vector 11 Occ=2.000000D+00 E=-4.372376D-01 MO Center= 6.7D-02, -2.2D-01, 5.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.212096 6 C py 44 0.189701 10 C pz + 28 0.212110 6 C py 44 0.189694 10 C pz + 13 0.147643 2 C py 21 0.145851 4 H s + 4 0.143013 1 C py 32 0.141035 6 C py + 38 -0.141316 9 H s 3 -0.135950 1 C px + 39 -0.135607 9 H s 34 -0.134714 7 H s - Vector 12 Occ=2.000000D+00 E=-3.933157D-01 + Vector 12 Occ=2.000000D+00 E=-3.933184D-01 MO Center= -8.8D-01, -3.3D-01, -2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.315586 1 C pz 9 0.251569 1 C pz - 19 -0.216026 3 H s 20 -0.200869 3 H s + 5 0.315587 1 C pz 9 0.251571 1 C pz + 19 -0.216027 3 H s 20 -0.200870 3 H s + 43 -0.138644 10 C py 44 -0.129211 10 C pz + 47 -0.123836 10 C py 38 0.121335 9 H s + 49 -0.120002 11 H s 21 0.114484 4 H s - Vector 13 Occ=2.000000D+00 E=-3.722199D-01 + Vector 13 Occ=2.000000D+00 E=-3.722200D-01 MO Center= -2.6D-01, -5.1D-01, 3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.215422 6 C px 4 -0.208250 1 C py - 3 0.192104 1 C px 23 0.175937 5 H s - 8 -0.170496 1 C py 21 -0.169029 4 H s - 22 -0.166938 4 H s 24 0.160480 5 H s - 36 0.157372 8 H s 37 0.156977 8 H s + 27 0.215424 6 C px 4 -0.208257 1 C py + 3 0.192084 1 C px 23 0.175940 5 H s + 8 -0.170502 1 C py 21 -0.169023 4 H s + 22 -0.166932 4 H s 24 0.160483 5 H s + 36 0.157373 8 H s 37 0.156977 8 H s - Vector 14 Occ=2.000000D+00 E=-3.508336D-01 + Vector 14 Occ=2.000000D+00 E=-3.508363D-01 MO Center= 4.6D-02, 4.6D-01, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.262781 10 C px 12 0.242157 2 C px - 52 -0.217460 12 H s 46 -0.215148 10 C px - 3 -0.210398 1 C px 51 -0.199058 12 H s - 7 -0.164026 1 C px + 42 -0.262782 10 C px 12 0.242162 2 C px + 52 -0.217454 12 H s 46 -0.215151 10 C px + 3 -0.210397 1 C px 51 -0.199056 12 H s + 7 -0.164025 1 C px 27 -0.149340 6 C px + 16 0.146362 2 C px 50 0.136139 11 H s - Vector 15 Occ=2.000000D+00 E=-3.251578D-01 - MO Center= 3.0D-01, 9.9D-02, -3.7D-02, r^2= 3.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.251594D-01 + MO Center= 3.0D-01, 9.8D-02, -3.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.287516 2 C py 44 0.238655 10 C pz - 17 0.210344 2 C py 48 0.194430 10 C pz - 43 -0.188184 10 C py 35 0.170506 7 H s + 13 0.287512 2 C py 44 0.238645 10 C pz + 17 0.210339 2 C py 48 0.194421 10 C pz + 43 -0.188186 10 C py 35 0.170513 7 H s + 34 0.148879 7 H s 28 -0.144147 6 C py + 29 0.144868 6 C pz 39 -0.143927 9 H s - Vector 16 Occ=2.000000D+00 E=-2.320406D-01 + Vector 16 Occ=2.000000D+00 E=-2.320405D-01 MO Center= 6.4D-01, -3.4D-01, 1.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.325582 6 C pz 18 0.315638 2 C pz - 29 0.296580 6 C pz 14 0.290279 2 C pz - 32 0.199037 6 C py 28 0.188514 6 C py - 39 0.155273 9 H s + 33 0.325573 6 C pz 18 0.315649 2 C pz + 29 0.296574 6 C pz 14 0.290288 2 C pz + 32 0.199032 6 C py 28 0.188510 6 C py + 39 0.155275 9 H s 44 -0.142667 10 C pz + 48 -0.130436 10 C pz 20 0.122410 3 H s - Vector 17 Occ=0.000000D+00 E= 3.763232D-02 + Vector 17 Occ=0.000000D+00 E= 3.763274D-02 MO Center= 4.8D-01, -4.1D-01, 2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.589991 2 C pz 33 -0.543831 6 C pz - 20 0.420835 3 H s 14 0.343138 2 C pz - 39 0.325751 9 H s 32 -0.314322 6 C py - 29 -0.273389 6 C pz 17 0.253521 2 C py - 28 -0.168453 6 C py 9 0.163728 1 C pz + 18 0.589981 2 C pz 33 -0.543843 6 C pz + 20 0.420845 3 H s 14 0.343134 2 C pz + 39 0.325770 9 H s 32 -0.314320 6 C py + 29 -0.273392 6 C pz 17 0.253516 2 C py + 28 -0.168453 6 C py 9 0.163736 1 C pz - Vector 18 Occ=0.000000D+00 E= 1.038894D-01 + Vector 18 Occ=0.000000D+00 E= 1.038867D-01 MO Center= -2.6D-01, 5.2D-01, -5.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.266584 10 C s 39 -0.960035 9 H s - 6 0.890179 1 C s 50 -0.746079 11 H s - 22 -0.599663 4 H s 20 -0.516075 3 H s - 48 -0.446813 10 C pz 30 0.439671 6 C s - 7 -0.388903 1 C px 52 -0.361327 12 H s + 45 1.266590 10 C s 39 -0.960107 9 H s + 6 0.890137 1 C s 50 -0.746049 11 H s + 22 -0.599656 4 H s 20 -0.516063 3 H s + 48 -0.446865 10 C pz 30 0.439611 6 C s + 7 -0.388901 1 C px 52 -0.361291 12 H s - Vector 19 Occ=0.000000D+00 E= 1.432385D-01 - MO Center= 3.2D-01, 3.1D-02, 2.5D-02, r^2= 5.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.432388D-01 + MO Center= 3.2D-01, 3.0D-02, 2.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.977782 5 H s 52 0.945207 12 H s - 6 -0.875689 1 C s 46 -0.685615 10 C px - 37 0.670989 8 H s 39 -0.579309 9 H s - 30 -0.560033 6 C s 31 -0.474277 6 C px - 35 0.424778 7 H s 50 -0.413948 11 H s + 24 0.977838 5 H s 52 0.945212 12 H s + 6 -0.875824 1 C s 46 -0.685582 10 C px + 37 0.670958 8 H s 39 -0.579311 9 H s + 30 -0.560018 6 C s 31 -0.474262 6 C px + 35 0.424782 7 H s 50 -0.413863 11 H s - Vector 20 Occ=0.000000D+00 E= 1.694740D-01 + Vector 20 Occ=0.000000D+00 E= 1.694749D-01 MO Center= 5.1D-01, -4.7D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.018049 7 H s 37 -0.868086 8 H s - 24 0.836104 5 H s 32 0.664501 6 C py - 8 0.626317 1 C py 52 -0.567490 12 H s - 50 0.495415 11 H s 46 0.461281 10 C px - 33 -0.419185 6 C pz 48 -0.366371 10 C pz + 35 1.017986 7 H s 37 -0.868067 8 H s + 24 0.836096 5 H s 32 0.664462 6 C py + 8 0.626304 1 C py 52 -0.567540 12 H s + 50 0.495496 11 H s 46 0.461340 10 C px + 33 -0.419165 6 C pz 48 -0.366390 10 C pz - Vector 21 Occ=0.000000D+00 E= 1.762269D-01 + Vector 21 Occ=0.000000D+00 E= 1.762232D-01 MO Center= -9.6D-01, 2.0D-01, -1.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.426691 4 H s 6 -1.234071 1 C s - 39 -0.942597 9 H s 45 0.932326 10 C s - 52 -0.618097 12 H s 8 -0.578465 1 C py - 7 0.533429 1 C px 48 -0.448408 10 C pz - 46 0.435562 10 C px 20 0.406908 3 H s + 22 1.426695 4 H s 6 -1.234066 1 C s + 39 -0.942568 9 H s 45 0.932226 10 C s + 52 -0.618053 12 H s 8 -0.578502 1 C py + 7 0.533427 1 C px 48 -0.448406 10 C pz + 46 0.435574 10 C px 20 0.406949 3 H s - Vector 22 Occ=0.000000D+00 E= 1.824784D-01 + Vector 22 Occ=0.000000D+00 E= 1.824776D-01 MO Center= -4.6D-01, -4.1D-02, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.367049 1 C s 20 -1.135467 3 H s - 50 1.075078 11 H s 30 -0.660540 6 C s - 47 -0.654808 10 C py 45 -0.594352 10 C s - 37 0.584262 8 H s 24 -0.570463 5 H s - 9 -0.447867 1 C pz 48 -0.446218 10 C pz + 6 1.366985 1 C s 20 -1.135515 3 H s + 50 1.075112 11 H s 30 -0.660384 6 C s + 47 -0.654841 10 C py 45 -0.594474 10 C s + 37 0.584198 8 H s 24 -0.570407 5 H s + 9 -0.447931 1 C pz 48 -0.446205 10 C pz - Vector 23 Occ=0.000000D+00 E= 2.018290D-01 + Vector 23 Occ=0.000000D+00 E= 2.018322D-01 MO Center= 1.0D+00, 4.7D-02, 3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.681445 6 C s 45 -1.248347 10 C s - 35 -1.030398 7 H s 37 -0.994466 8 H s - 52 0.919984 12 H s 50 0.639220 11 H s - 6 -0.443358 1 C s 48 -0.437174 10 C pz - 17 0.427881 2 C py 22 0.342635 4 H s + 30 1.681529 6 C s 45 -1.248376 10 C s + 35 -1.030445 7 H s 37 -0.994537 8 H s + 52 0.919974 12 H s 50 0.639106 11 H s + 6 -0.443413 1 C s 48 -0.437108 10 C pz + 17 0.427871 2 C py 22 0.342576 4 H s - Vector 24 Occ=0.000000D+00 E= 2.104665D-01 - MO Center= -1.0D+00, -3.2D-01, -3.2D-01, r^2= 4.4D+00 + Vector 24 Occ=0.000000D+00 E= 2.104633D-01 + MO Center= -1.0D+00, -3.1D-01, -3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.313750 3 H s 9 1.141231 1 C pz - 22 -0.816080 4 H s 50 0.722372 11 H s - 39 -0.690687 9 H s 24 -0.651036 5 H s - 48 -0.529735 10 C pz 45 -0.516221 10 C s - 15 0.505196 2 C s 52 0.352501 12 H s + 20 1.313680 3 H s 9 1.141203 1 C pz + 22 -0.816146 4 H s 50 0.722443 11 H s + 39 -0.690644 9 H s 24 -0.651032 5 H s + 48 -0.529723 10 C pz 45 -0.516289 10 C s + 15 0.505183 2 C s 52 0.352495 12 H s - Vector 25 Occ=0.000000D+00 E= 2.364979D-01 + Vector 25 Occ=0.000000D+00 E= 2.364987D-01 MO Center= 1.0D-01, -3.2D-01, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.063010 5 H s 35 -0.977607 7 H s - 52 -0.837912 12 H s 46 0.769322 10 C px - 22 -0.730072 4 H s 8 0.701656 1 C py - 45 0.701933 10 C s 50 0.689591 11 H s - 37 0.617408 8 H s 7 -0.552153 1 C px + 24 1.062998 5 H s 35 -0.977632 7 H s + 52 -0.837902 12 H s 46 0.769319 10 C px + 22 -0.730036 4 H s 8 0.701626 1 C py + 45 0.701968 10 C s 50 0.689585 11 H s + 37 0.617391 8 H s 7 -0.552162 1 C px - Vector 26 Occ=0.000000D+00 E= 2.608387D-01 + Vector 26 Occ=0.000000D+00 E= 2.608343D-01 MO Center= -3.4D-01, -1.1D-01, -3.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.884632 2 C s 6 -1.162297 1 C s - 7 -1.052874 1 C px 45 -1.023658 10 C s - 47 0.997827 10 C py 30 -0.716861 6 C s - 16 -0.678723 2 C px 8 -0.572515 1 C py - 46 0.387889 10 C px 31 0.371169 6 C px + 15 2.884573 2 C s 6 -1.162277 1 C s + 7 -1.052869 1 C px 45 -1.023621 10 C s + 47 0.997819 10 C py 30 -0.716882 6 C s + 16 -0.678740 2 C px 8 -0.572512 1 C py + 46 0.387910 10 C px 31 0.371123 6 C px - Vector 27 Occ=0.000000D+00 E= 3.425576D-01 + Vector 27 Occ=0.000000D+00 E= 3.425565D-01 MO Center= 3.7D-01, -5.0D-02, 4.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.751617 2 C py 16 1.419327 2 C px - 45 -1.388712 10 C s 32 -1.284512 6 C py - 47 1.227794 10 C py 7 1.209312 1 C px - 37 1.187947 8 H s 6 1.121788 1 C s - 35 -1.075667 7 H s 18 -0.717014 2 C pz + 17 1.751595 2 C py 16 1.419289 2 C px + 45 -1.388658 10 C s 32 -1.284537 6 C py + 47 1.227769 10 C py 7 1.209292 1 C px + 37 1.187991 8 H s 6 1.121760 1 C s + 35 -1.075712 7 H s 18 -0.716999 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.244797D-01 + Vector 28 Occ=0.000000D+00 E= 4.244834D-01 MO Center= 1.1D+00, -5.8D-01, 4.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.968299 6 C s 16 -2.619111 2 C px - 31 -2.469100 6 C px 15 -2.341595 2 C s - 17 1.388050 2 C py 32 1.188150 6 C py - 18 -0.892891 2 C pz 8 -0.850666 1 C py - 46 0.795751 10 C px 33 -0.698381 6 C pz + 30 2.968334 6 C s 16 -2.619109 2 C px + 31 -2.469107 6 C px 15 -2.341673 2 C s + 17 1.388037 2 C py 32 1.188167 6 C py + 18 -0.892882 2 C pz 8 -0.850655 1 C py + 46 0.795747 10 C px 33 -0.698394 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.497224D-01 + Vector 29 Occ=0.000000D+00 E= 6.497200D-01 MO Center= -4.9D-01, 1.4D-01, -1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.581584 1 C py 46 -0.516432 10 C px - 47 -0.494927 10 C py 4 -0.464055 1 C py - 42 0.447044 10 C px 9 -0.386811 1 C pz - 15 -0.363840 2 C s 23 0.361139 5 H s - 51 0.336455 12 H s 43 0.297805 10 C py + 8 0.581597 1 C py 46 -0.516457 10 C px + 47 -0.494919 10 C py 4 -0.464063 1 C py + 42 0.447055 10 C px 9 -0.386819 1 C pz + 15 -0.363866 2 C s 23 0.361135 5 H s + 51 0.336457 12 H s 43 0.297801 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.815251D-01 + MO Center= -4.6D-01, -6.4D-01, 1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.037348 1 C px 16 0.741981 2 C px + 3 -0.711706 1 C px 15 -0.446903 2 C s + 32 -0.447121 6 C py 46 -0.446769 10 C px + 6 0.425727 1 C s 31 -0.404437 6 C px + 27 0.375519 6 C px 30 -0.298230 6 C s + + Vector 31 Occ=0.000000D+00 E= 7.245599D-01 + MO Center= 3.6D-02, -5.6D-01, 3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.690871 1 C pz 29 -0.566412 6 C pz + 33 0.557247 6 C pz 14 -0.476330 2 C pz + 8 0.464625 1 C py 5 -0.389678 1 C pz + 19 0.372368 3 H s 47 0.329157 10 C py + 4 -0.282211 1 C py 28 -0.264210 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.253233D-01 + MO Center= 3.3D-01, 6.9D-01, -3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.998192 10 C py 16 -0.740917 2 C px + 43 -0.609761 10 C py 48 -0.581251 10 C pz + 17 0.560975 2 C py 44 0.558696 10 C pz + 15 0.531766 2 C s 30 0.529569 6 C s + 8 -0.460520 1 C py 18 -0.438499 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.684198D-01 + MO Center= 2.7D-01, 3.3D-01, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.880903 10 C py 48 -0.864240 10 C pz + 18 0.823808 2 C pz 33 -0.638043 6 C pz + 44 0.623201 10 C pz 8 0.498453 1 C py + 45 0.497823 10 C s 17 -0.493031 2 C py + 29 0.476185 6 C pz 38 -0.438399 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.007024D-01 + MO Center= 2.0D-01, -2.0D-01, 1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.901402 2 C px 30 -0.856286 6 C s + 9 -0.772884 1 C pz 17 -0.617605 2 C py + 32 0.585472 6 C py 28 -0.540566 6 C py + 45 0.451375 10 C s 18 0.435122 2 C pz + 46 -0.422463 10 C px 7 -0.411513 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.378748D-01 + MO Center= 3.2D-01, 4.3D-01, 8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.856565 2 C py 13 -0.672674 2 C py + 47 0.639939 10 C py 9 -0.623868 1 C pz + 16 0.518897 2 C px 33 -0.469890 6 C pz + 51 -0.442728 12 H s 18 0.437635 2 C pz + 49 -0.388827 11 H s 6 0.347958 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.577204D-01 + MO Center= 1.2D+00, -7.1D-01, 6.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.703498 7 H s 36 0.624122 8 H s + 18 -0.613177 2 C pz 47 0.523424 10 C py + 31 -0.485788 6 C px 17 0.391175 2 C py + 14 0.375653 2 C pz 30 -0.344439 6 C s + 9 0.316562 1 C pz 12 0.308417 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.690673D-01 + MO Center= -2.9D-01, -3.5D-01, 2.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.028563 2 C pz 7 -0.752307 1 C px + 16 -0.544488 2 C px 8 -0.534565 1 C py + 14 -0.529041 2 C pz 12 0.526261 2 C px + 9 -0.488173 1 C pz 17 -0.482613 2 C py + 48 0.417707 10 C pz 33 -0.412215 6 C pz + + Vector 38 Occ=0.000000D+00 E= 9.291554D-01 + MO Center= -2.6D-01, 1.6D-02, -1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.291589 2 C py 8 1.267133 1 C py + 16 1.144085 2 C px 30 -1.020936 6 C s + 48 0.996297 10 C pz 46 -0.777046 10 C px + 47 0.763759 10 C py 50 -0.745669 11 H s + 22 -0.738258 4 H s 7 -0.708100 1 C px + + Vector 39 Occ=0.000000D+00 E= 9.834403D-01 + MO Center= -1.4D-02, 5.6D-02, -8.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.279773 10 C px 17 -1.049359 2 C py + 9 -1.033458 1 C pz 52 -0.889121 12 H s + 16 -0.777532 2 C px 6 -0.730927 1 C s + 45 0.730036 10 C s 37 -0.724988 8 H s + 18 0.709335 2 C pz 24 0.635442 5 H s + + Vector 40 Occ=0.000000D+00 E= 9.880347D-01 + MO Center= -2.3D-01, 1.3D-01, -4.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.134752 2 C px 46 -0.871427 10 C px + 30 -0.813788 6 C s 32 -0.794921 6 C py + 50 -0.693670 11 H s 52 0.671957 12 H s + 20 -0.629077 3 H s 18 0.611062 2 C pz + 38 0.603525 9 H s 6 0.584683 1 C s + + Vector 41 Occ=0.000000D+00 E= 1.029845D+00 + MO Center= -4.7D-01, 2.0D-01, -2.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.633511 2 C pz 49 0.619920 11 H s + 50 -0.619515 11 H s 39 0.615144 9 H s + 20 0.599769 3 H s 24 -0.559166 5 H s + 21 0.460232 4 H s 19 -0.446389 3 H s + 37 -0.438247 8 H s 8 -0.435880 1 C py + + Vector 42 Occ=0.000000D+00 E= 1.059332D+00 + MO Center= 2.3D-01, -3.7D-01, 3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.230881 6 C py 37 -1.123924 8 H s + 35 1.107467 7 H s 22 0.952130 4 H s + 31 0.773228 6 C px 46 -0.747028 10 C px + 8 -0.694358 1 C py 50 -0.678740 11 H s + 28 -0.610231 6 C py 33 -0.520354 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.081124D+00 + MO Center= -3.3D-02, -9.9D-02, -5.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.938908 9 H s 20 0.923454 3 H s + 19 -0.650302 3 H s 51 -0.625312 12 H s + 16 -0.611042 2 C px 38 0.576544 9 H s + 6 -0.540765 1 C s 35 0.533597 7 H s + 37 -0.533054 8 H s 52 0.516597 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.088928D+00 + MO Center= -7.4D-01, -4.7D-01, 3.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.825710 5 H s 31 -0.657933 6 C px + 21 -0.648967 4 H s 24 -0.641128 5 H s + 32 -0.642532 6 C py 22 0.629031 4 H s + 46 0.623021 10 C px 37 0.586104 8 H s + 49 0.425754 11 H s 27 0.375748 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.123759D+00 + MO Center= -8.8D-01, -2.2D-01, 1.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.149683 5 H s 16 -0.866397 2 C px + 17 0.856555 2 C py 30 0.836390 6 C s + 6 -0.762564 1 C s 46 0.712838 10 C px + 49 0.695829 11 H s 23 -0.676867 5 H s + 9 -0.620398 1 C pz 50 -0.619366 11 H s + + Vector 46 Occ=0.000000D+00 E= 1.145187D+00 + MO Center= 1.0D+00, 4.2D-02, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.253831 6 C px 17 -1.133644 2 C py + 16 1.103330 2 C px 47 -1.010240 10 C py + 35 -1.004328 7 H s 52 0.887791 12 H s + 37 -0.855189 8 H s 32 -0.750935 6 C py + 18 0.699209 2 C pz 51 -0.588570 12 H s + + Vector 47 Occ=0.000000D+00 E= 1.175423D+00 + MO Center= -3.9D-02, 3.4D-01, -2.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.497633 2 C px 30 -1.587233 6 C s + 31 0.886153 6 C px 45 0.821478 10 C s + 15 0.732810 2 C s 8 0.714808 1 C py + 18 0.622550 2 C pz 17 -0.614944 2 C py + 52 -0.599126 12 H s 12 -0.576288 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.449825D+00 + MO Center= 4.9D-01, -4.2D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.452032 6 C s 26 -1.280710 6 C s + 16 -1.184793 2 C px 11 -0.900551 2 C s + 15 0.791831 2 C s 37 -0.717169 8 H s + 45 0.667764 10 C s 2 -0.615418 1 C s + 7 -0.549793 1 C px 35 -0.536414 7 H s + + Vector 49 Occ=0.000000D+00 E= 1.491977D+00 + MO Center= 7.5D-01, -4.8D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.056919 2 C py 32 -2.191424 6 C py + 16 1.939020 2 C px 45 -1.924281 10 C s + 6 1.436282 1 C s 31 -1.407256 6 C px + 18 -1.377475 2 C pz 33 1.092006 6 C pz + 35 -0.903946 7 H s 36 0.715756 8 H s + + Vector 50 Occ=0.000000D+00 E= 1.772427D+00 + MO Center= 2.0D-01, -1.7D-01, 5.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.883002 6 C s 6 2.816306 1 C s + 45 1.964340 10 C s 16 1.721220 2 C px + 2 -1.198562 1 C s 26 1.099188 6 C s + 41 -1.096885 10 C s 32 -0.877587 6 C py + 31 0.584532 6 C px 15 0.544393 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.847858D+00 + MO Center= 3.7D-01, 2.5D-01, 4.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.009300 2 C s 45 -3.327365 10 C s + 30 -2.908155 6 C s 11 -1.634495 2 C s + 41 1.183685 10 C s 16 1.149445 2 C px + 48 -0.711544 10 C pz 31 0.694801 6 C px + 26 0.684997 6 C s 47 0.666178 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.051158D+00 + MO Center= -6.2D-01, -1.3D-01, -8.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.415904 1 C s 45 -2.751895 10 C s + 15 -1.993202 2 C s 17 1.810318 2 C py + 2 -1.607294 1 C s 16 1.248660 2 C px + 41 1.210455 10 C s 30 0.886766 6 C s + 7 0.860266 1 C px 11 0.748581 2 C s center of mass -------------- - x = 0.14474985 y = -0.21059832 z = 0.09782397 + x = 0.14475315 y = -0.21059755 z = 0.09782637 moments of inertia (a.u.) ------------------ - 199.005904992843 -20.945001217707 -15.683987078767 - -20.945001217707 240.406035652514 66.300853092928 - -15.683987078767 66.300853092928 343.071295587967 + 199.006331216467 -20.944779466000 -15.684396909629 + -20.944779466000 240.405734923930 66.300861124079 + -15.684396909629 66.300861124079 343.071494663441 Multipole analysis of the density --------------------------------- @@ -49730,19 +81063,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.180114 -1.912738 -1.912738 3.645362 - 1 0 1 0 0.033778 3.276200 3.276200 -6.518622 - 1 0 0 1 -0.076042 -1.276916 -1.276916 2.477790 + 1 1 0 0 -0.180000 -1.912723 -1.912723 3.645446 + 1 0 1 0 0.033742 3.276172 3.276172 -6.518602 + 1 0 0 1 -0.075977 -1.276914 -1.276914 2.477851 - 2 2 0 0 -19.247790 -72.098771 -72.098771 124.949752 - 2 1 1 0 0.481038 -6.629249 -6.629249 13.739536 - 2 1 0 1 -0.163672 -4.740411 -4.740411 9.317150 - 2 0 2 0 -19.507483 -59.772179 -59.772179 100.036874 - 2 0 1 1 -0.087377 20.691862 20.691862 -41.471101 - 2 0 0 2 -20.816008 -27.526746 -27.526746 34.237484 + 2 2 0 0 -19.247475 -72.098546 -72.098546 124.949617 + 2 1 1 0 0.480897 -6.629248 -6.629248 13.739393 + 2 1 0 1 -0.163579 -4.740499 -4.740499 9.317420 + 2 0 2 0 -19.507225 -59.772164 -59.772164 100.037102 + 2 0 1 1 -0.087449 20.691835 20.691835 -41.471120 + 2 0 0 2 -20.816053 -27.526772 -27.526772 34.237490 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -49763,28 +81157,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.295373 -1.495374 0.351850 -0.000528 0.001415 -0.006126 - 2 C 0.267127 -0.231363 0.318357 -0.002352 0.004805 -0.018293 - 3 H -2.874441 -2.144665 -1.540296 -0.003809 -0.002241 -0.000520 - 4 H -3.760990 -0.195482 1.010515 0.001078 -0.000900 -0.002169 - 5 H -2.226568 -3.129599 1.591570 0.003310 0.005320 -0.003112 - 6 C 2.423345 -1.333058 0.951697 -0.001823 -0.000551 -0.018073 - 7 H 2.422769 -3.045733 2.028963 -0.004983 0.013897 0.001048 - 8 H 4.193628 -0.335455 0.679285 -0.002230 0.002688 -0.002606 - 9 H 0.369073 0.919738 -2.874057 0.017540 -0.053961 0.013031 - 10 C 0.350934 2.180068 -1.120131 -0.006006 0.011968 0.010661 - 11 H -1.124924 3.531174 -0.451544 -0.000073 0.012877 0.025673 - 12 H 2.170622 3.159763 -0.977291 -0.000124 0.004683 0.000486 + 1 C -2.295367 -1.495374 0.351848 -0.000527 0.001416 -0.006124 + 2 C 0.267136 -0.231365 0.318360 -0.002350 0.004804 -0.018291 + 3 H -2.874445 -2.144666 -1.540301 -0.003809 -0.002242 -0.000521 + 4 H -3.760984 -0.195480 1.010514 0.001078 -0.000901 -0.002169 + 5 H -2.226564 -3.129599 1.591566 0.003310 0.005319 -0.003111 + 6 C 2.423347 -1.333060 0.951703 -0.001829 -0.000549 -0.018075 + 7 H 2.422767 -3.045739 2.028960 -0.004982 0.013894 0.001050 + 8 H 4.193626 -0.335452 0.679293 -0.002228 0.002689 -0.002607 + 9 H 0.369060 0.919744 -2.874060 0.017540 -0.053958 0.013030 + 10 C 0.350933 2.180075 -1.120125 -0.006006 0.011968 0.010660 + 11 H -1.124929 3.531171 -0.451543 -0.000072 0.012876 0.025672 + 12 H 2.170623 3.159758 -0.977296 -0.000124 0.004683 0.000486 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.33729178402876 + neb: final energy -156.33729241084711 neb: running bead 9 NWChem DFT Module @@ -49794,6 +81188,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -49810,9 +81214,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -49841,7 +81245,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -49853,314 +81257,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 341.0 - Time prior to 1st pass: 341.0 + Time after variat. SCF: 59.2 + Time prior to 1st pass: 59.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.923D+05 #integrals = 8.857D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3653585239 -2.76D+02 2.74D-04 1.29D-04 341.6 - d= 0,ls=0.0,diis 2 -156.3653829615 -2.44D-05 5.79D-05 2.79D-06 342.0 - d= 0,ls=0.0,diis 3 -156.3653830967 -1.35D-07 2.41D-05 2.82D-06 342.2 - d= 0,ls=0.0,diis 4 -156.3653834464 -3.50D-07 4.84D-06 2.82D-08 342.5 - d= 0,ls=0.0,diis 5 -156.3653834481 -1.67D-09 2.13D-06 2.03D-08 342.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3653834509 -2.74D-09 3.80D-07 2.98D-10 343.1 - d= 0,ls=0.0,diis 7 -156.3653834509 -4.58D-11 1.08D-07 7.34D-12 343.4 + d= 0,ls=0.0,diis 1 -156.3653582652 -2.76D+02 2.75D-04 1.29D-04 59.3 + d= 0,ls=0.0,diis 2 -156.3653827365 -2.45D-05 5.84D-05 2.97D-06 59.3 + d= 0,ls=0.0,diis 3 -156.3653827941 -5.76D-08 2.76D-05 3.58D-06 59.4 + d= 0,ls=0.0,diis 4 -156.3653832257 -4.32D-07 8.13D-06 1.27D-07 59.4 - Total DFT energy = -156.365383450903 - One electron energy = -446.283234442492 - Coulomb energy = 194.421207513647 - Exchange-Corr. energy = -24.609299867257 - Nuclear repulsion energy = 120.105943345199 + Total DFT energy = -156.365383225724 + One electron energy = -446.282742447769 + Coulomb energy = 194.420747942132 + Exchange-Corr. energy = -24.609288328224 + Nuclear repulsion energy = 120.105899608137 - Numeric. integr. density = 31.999998226301 + Numeric. integr. density = 31.999998225016 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009709D+01 + Vector 1 Occ=2.000000D+00 E=-1.012600D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985309 2 C s 11 0.110314 2 C s + 15 -0.096652 2 C s 30 0.033823 6 C s + 1 -0.028767 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011348D+01 + MO Center= -1.2D+00, -7.9D-01, 1.7D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978363 1 C s 40 -0.123089 10 C s + 2 0.112022 1 C s 6 -0.095462 1 C s + 10 0.025413 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011130D+01 + MO Center= 1.8D-01, 1.1D+00, -6.2D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.978330 10 C s 1 0.121704 1 C s + 41 0.111539 10 C s 45 -0.093072 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009705D+01 MO Center= 1.3D+00, -7.0D-01, 5.9D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985217 6 C s + 25 0.985219 6 C s 26 0.106671 6 C s + 30 -0.082003 6 C s 15 0.025740 2 C s - Vector 5 Occ=2.000000D+00 E=-8.087813D-01 - MO Center= 1.3D-01, -9.6D-02, 3.7D-02, r^2= 1.8D+00 + Vector 5 Occ=2.000000D+00 E=-8.087874D-01 + MO Center= 1.3D-01, -9.5D-02, 3.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333118 2 C s 45 0.250819 10 C s - 6 0.224658 1 C s 30 0.192931 6 C s - 11 0.170917 2 C s 10 -0.162823 2 C s + 15 0.333123 2 C s 45 0.250853 10 C s + 6 0.224647 1 C s 30 0.192900 6 C s + 11 0.170919 2 C s 10 -0.162823 2 C s + 26 0.111145 6 C s 40 -0.104737 10 C s + 41 0.103311 10 C s 25 -0.100569 6 C s - Vector 6 Occ=2.000000D+00 E=-6.919515D-01 + Vector 6 Occ=2.000000D+00 E=-6.919573D-01 MO Center= -5.8D-01, -1.2D-01, -9.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.514008 1 C s 45 -0.404473 10 C s - 1 -0.167587 1 C s 2 0.158235 1 C s + 6 0.513939 1 C s 45 -0.404596 10 C s + 1 -0.167565 1 C s 2 0.158213 1 C s + 40 0.131738 10 C s 41 -0.123550 10 C s + 13 -0.102277 2 C py 23 0.101995 5 H s + 12 -0.100982 2 C px 19 0.094531 3 H s - Vector 7 Occ=2.000000D+00 E=-6.784340D-01 + Vector 7 Occ=2.000000D+00 E=-6.784338D-01 MO Center= 5.2D-01, -1.3D-01, 1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.415391 6 C s 45 -0.350969 10 C s - 6 -0.208043 1 C s 26 0.173685 6 C s - 25 -0.165325 6 C s 12 0.152216 2 C px + 30 0.415399 6 C s 45 -0.350821 10 C s + 6 -0.208212 1 C s 26 0.173693 6 C s + 25 -0.165334 6 C s 12 0.152258 2 C px + 40 0.114470 10 C s 41 -0.109699 10 C s + 13 -0.100135 2 C py 34 0.099082 7 H s - Vector 8 Occ=2.000000D+00 E=-5.175216D-01 + Vector 8 Occ=2.000000D+00 E=-5.175213D-01 MO Center= 4.3D-01, -2.5D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.471220 2 C s 30 -0.275151 6 C s - 45 -0.206273 10 C s 6 -0.186147 1 C s - 27 -0.179876 6 C px + 15 0.471223 2 C s 30 -0.275149 6 C s + 45 -0.206279 10 C s 6 -0.186156 1 C s + 27 -0.179842 6 C px 3 0.149231 1 C px + 43 -0.146088 10 C py 11 0.136673 2 C s + 10 -0.133634 2 C s 36 -0.126693 8 H s - Vector 9 Occ=2.000000D+00 E=-4.516508D-01 + Vector 9 Occ=2.000000D+00 E=-4.516520D-01 MO Center= 3.5D-01, -2.0D-01, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.201594 6 C py 43 -0.162138 10 C py - 3 -0.152729 1 C px + 28 0.201535 6 C py 43 -0.162191 10 C py + 3 -0.152719 1 C px 34 -0.144012 7 H s + 36 0.133880 8 H s 49 -0.132610 11 H s + 27 0.127852 6 C px 32 0.124912 6 C py + 13 0.123901 2 C py 45 -0.123750 10 C s - Vector 10 Occ=2.000000D+00 E=-4.449818D-01 + Vector 10 Occ=2.000000D+00 E=-4.449844D-01 MO Center= 2.6D-01, -1.5D-01, 9.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.190054 2 C px 42 0.183264 10 C px - 27 -0.176163 6 C px 4 -0.168615 1 C py + 12 0.190049 2 C px 42 0.183288 10 C px + 27 -0.176150 6 C px 4 -0.168575 1 C py + 51 0.149635 12 H s 30 -0.144084 6 C s + 23 0.139809 5 H s 43 0.135402 10 C py + 46 0.133670 10 C px 16 0.131506 2 C px - Vector 11 Occ=2.000000D+00 E=-4.391840D-01 + Vector 11 Occ=2.000000D+00 E=-4.391899D-01 MO Center= -3.0D-01, 2.4D-01, -2.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.241143 10 C pz 38 -0.171424 9 H s - 48 0.169810 10 C pz 4 0.163846 1 C py - 39 -0.150246 9 H s + 44 0.241159 10 C pz 38 -0.171422 9 H s + 48 0.169818 10 C pz 4 0.163852 1 C py + 39 -0.150239 9 H s 21 0.136066 4 H s + 13 0.133204 2 C py 22 0.121239 4 H s + 5 0.118982 1 C pz 8 0.119164 1 C py - Vector 12 Occ=2.000000D+00 E=-3.903037D-01 + Vector 12 Occ=2.000000D+00 E=-3.903082D-01 MO Center= -9.0D-01, -1.1D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.291170 1 C pz 9 0.232141 1 C pz - 19 -0.200581 3 H s 20 -0.185278 3 H s - 44 -0.171940 10 C pz 21 0.150821 4 H s + 5 0.291175 1 C pz 9 0.232146 1 C pz + 19 -0.200588 3 H s 20 -0.185285 3 H s + 44 -0.171928 10 C pz 21 0.150831 4 H s + 43 -0.142627 10 C py 48 -0.138790 10 C pz + 38 0.136353 9 H s 49 -0.136723 11 H s - Vector 13 Occ=2.000000D+00 E=-3.702860D-01 + Vector 13 Occ=2.000000D+00 E=-3.702862D-01 MO Center= -3.4D-01, -5.7D-01, 2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.213081 1 C py 23 -0.197359 5 H s - 27 -0.198260 6 C px 24 -0.184367 5 H s - 8 0.174000 1 C py 3 -0.172390 1 C px + 4 0.213110 1 C py 23 -0.197378 5 H s + 27 -0.198224 6 C px 24 -0.184386 5 H s + 8 0.174024 1 C py 3 -0.172326 1 C px + 21 0.142786 4 H s 36 -0.142837 8 H s + 37 -0.143121 8 H s 22 0.140926 4 H s - Vector 14 Occ=2.000000D+00 E=-3.561347D-01 + Vector 14 Occ=2.000000D+00 E=-3.561418D-01 MO Center= 1.7D-01, 5.5D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.275168 10 C px 12 -0.238020 2 C px - 46 0.229367 10 C px 52 0.195546 12 H s - 51 0.191587 12 H s 3 0.189192 1 C px - 27 0.157254 6 C px + 42 0.275133 10 C px 12 -0.238054 2 C px + 46 0.229339 10 C px 52 0.195507 12 H s + 51 0.191557 12 H s 3 0.189221 1 C px + 27 0.157299 6 C px 7 0.146136 1 C px + 16 -0.146667 2 C px 50 -0.140284 11 H s - Vector 15 Occ=2.000000D+00 E=-3.324169D-01 + Vector 15 Occ=2.000000D+00 E=-3.324223D-01 MO Center= 3.3D-01, -1.6D-01, 1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.264198 2 C py 43 -0.214815 10 C py - 44 0.188867 10 C pz 17 0.185205 2 C py - 35 0.173323 7 H s 47 -0.163029 10 C py - 28 -0.158650 6 C py 3 -0.154948 1 C px - 34 0.155614 7 H s 4 -0.153418 1 C py + 13 0.264180 2 C py 43 -0.214805 10 C py + 44 0.188854 10 C pz 17 0.185187 2 C py + 35 0.173330 7 H s 47 -0.163021 10 C py + 28 -0.158669 6 C py 3 -0.154963 1 C px + 34 0.155628 7 H s 4 -0.153409 1 C py - Vector 16 Occ=2.000000D+00 E=-2.399763D-01 + Vector 16 Occ=2.000000D+00 E=-2.399735D-01 MO Center= 6.1D-01, -3.8D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.324549 6 C pz 29 0.298252 6 C pz - 18 0.288330 2 C pz 14 0.279109 2 C pz - 32 0.192275 6 C py 28 0.181833 6 C py + 33 0.324533 6 C pz 29 0.298236 6 C pz + 18 0.288348 2 C pz 14 0.279124 2 C pz + 32 0.192267 6 C py 28 0.181823 6 C py + 39 0.135505 9 H s 20 0.127373 3 H s + 17 0.126107 2 C py 13 0.124014 2 C py - Vector 17 Occ=0.000000D+00 E= 3.887920D-02 + Vector 17 Occ=0.000000D+00 E= 3.888006D-02 MO Center= 5.1D-01, -3.8D-01, 2.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.551644 2 C pz 33 -0.544891 6 C pz - 20 0.349572 3 H s 14 0.330743 2 C pz - 32 -0.331435 6 C py 17 0.288115 2 C py - 29 -0.285456 6 C pz 39 0.277606 9 H s - 22 -0.212096 4 H s 50 -0.204183 11 H s + 18 0.551627 2 C pz 33 -0.544911 6 C pz + 20 0.349571 3 H s 14 0.330737 2 C pz + 32 -0.331441 6 C py 17 0.288106 2 C py + 29 -0.285462 6 C pz 39 0.277601 9 H s + 22 -0.212095 4 H s 50 -0.204186 11 H s - Vector 18 Occ=0.000000D+00 E= 1.170823D-01 + Vector 18 Occ=0.000000D+00 E= 1.170805D-01 MO Center= -2.7D-01, 1.2D-01, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.247230 10 C s 6 1.211658 1 C s - 39 -0.716657 9 H s 22 -0.664658 4 H s - 50 -0.660819 11 H s 20 -0.639463 3 H s - 30 0.615356 6 C s 52 -0.604772 12 H s - 24 -0.594642 5 H s 37 -0.506446 8 H s + 45 1.247314 10 C s 6 1.211633 1 C s + 39 -0.716743 9 H s 22 -0.664680 4 H s + 50 -0.660891 11 H s 20 -0.639487 3 H s + 30 0.615244 6 C s 52 -0.604745 12 H s + 24 -0.594573 5 H s 37 -0.506336 8 H s - Vector 19 Occ=0.000000D+00 E= 1.528079D-01 + Vector 19 Occ=0.000000D+00 E= 1.528056D-01 MO Center= 5.9D-02, 1.9D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.879311 12 H s 24 0.844273 5 H s - 46 -0.797431 10 C px 39 -0.680554 9 H s - 50 -0.655581 11 H s 37 0.558339 8 H s - 8 0.472709 1 C py 22 -0.470002 4 H s - 30 -0.444645 6 C s 31 -0.432238 6 C px + 52 0.879459 12 H s 24 0.844340 5 H s + 46 -0.797468 10 C px 39 -0.680509 9 H s + 50 -0.655504 11 H s 37 0.558320 8 H s + 8 0.472704 1 C py 22 -0.469869 4 H s + 30 -0.444612 6 C s 31 -0.432246 6 C px - Vector 20 Occ=0.000000D+00 E= 1.689974D-01 + Vector 20 Occ=0.000000D+00 E= 1.689999D-01 MO Center= 5.2D-01, -5.4D-01, 4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.015068 7 H s 37 -0.923481 8 H s - 24 0.735059 5 H s 32 0.673253 6 C py - 8 0.641281 1 C py 52 -0.492790 12 H s - 22 -0.427803 4 H s 50 0.397604 11 H s - 31 0.391074 6 C px 46 0.389872 10 C px + 35 1.015017 7 H s 37 -0.923381 8 H s + 24 0.735067 5 H s 32 0.673189 6 C py + 8 0.641311 1 C py 52 -0.492785 12 H s + 22 -0.427904 4 H s 50 0.397728 11 H s + 31 0.391025 6 C px 46 0.389917 10 C px - Vector 21 Occ=0.000000D+00 E= 1.825158D-01 + Vector 21 Occ=0.000000D+00 E= 1.825118D-01 MO Center= -7.8D-01, 9.3D-02, -2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.799697 1 C s 45 -1.471693 10 C s - 22 -0.983011 4 H s 20 -0.854422 3 H s - 39 0.774273 9 H s 52 0.720648 12 H s - 24 -0.644345 5 H s 50 0.615464 11 H s - 7 -0.366536 1 C px 48 0.242607 10 C pz + 6 1.799617 1 C s 45 -1.471689 10 C s + 22 -0.982982 4 H s 20 -0.854424 3 H s + 39 0.774328 9 H s 52 0.720758 12 H s + 24 -0.644325 5 H s 50 0.615328 11 H s + 7 -0.366573 1 C px 48 0.242680 10 C pz - Vector 22 Occ=0.000000D+00 E= 1.900293D-01 - MO Center= -2.0D-01, 7.0D-02, -3.1D-01, r^2= 5.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.900264D-01 + MO Center= -2.0D-01, 7.1D-02, -3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.927046 9 H s 30 0.880341 6 C s - 50 -0.871668 11 H s 20 0.752507 3 H s - 48 0.688649 10 C pz 22 -0.678077 4 H s - 37 -0.598159 8 H s 47 0.576893 10 C py - 8 0.540996 1 C py 35 -0.522839 7 H s + 39 0.927231 9 H s 30 0.879385 6 C s + 50 -0.872183 11 H s 20 0.752706 3 H s + 48 0.688941 10 C pz 22 -0.678267 4 H s + 37 -0.597679 8 H s 47 0.577169 10 C py + 8 0.541079 1 C py 35 -0.522191 7 H s - Vector 23 Occ=0.000000D+00 E= 1.994743D-01 + Vector 23 Occ=0.000000D+00 E= 1.994778D-01 MO Center= 6.3D-01, -1.9D-01, 3.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.613769 6 C s 35 -0.972906 7 H s - 45 -0.948017 10 C s 37 -0.916960 8 H s - 52 0.740303 12 H s 22 0.584270 4 H s - 50 0.585786 11 H s 6 -0.569481 1 C s - 9 -0.522729 1 C pz 24 0.473413 5 H s + 30 1.614372 6 C s 35 -0.973272 7 H s + 45 -0.948229 10 C s 37 -0.917412 8 H s + 52 0.740422 12 H s 22 0.583828 4 H s + 50 0.585317 11 H s 6 -0.569885 1 C s + 9 -0.522245 1 C pz 24 0.473575 5 H s - Vector 24 Occ=0.000000D+00 E= 2.088037D-01 + Vector 24 Occ=0.000000D+00 E= 2.087985D-01 MO Center= -9.1D-01, 1.2D-01, -5.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.173996 3 H s 39 -0.963720 9 H s - 9 0.939523 1 C pz 50 0.915907 11 H s - 22 -0.854956 4 H s 48 -0.758380 10 C pz - 47 -0.463187 10 C py 15 0.347045 2 C s - 45 -0.306481 10 C s 8 0.296919 1 C py + 20 1.174094 3 H s 39 -0.963524 9 H s + 9 0.939648 1 C pz 50 0.915750 11 H s + 22 -0.855133 4 H s 48 -0.758234 10 C pz + 47 -0.463052 10 C py 15 0.347090 2 C s + 45 -0.306489 10 C s 8 0.296986 1 C py - Vector 25 Occ=0.000000D+00 E= 2.354770D-01 + Vector 25 Occ=0.000000D+00 E= 2.354779D-01 MO Center= 1.8D-01, -2.6D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.100677 5 H s 52 -0.974613 12 H s - 35 -0.857658 7 H s 46 0.802536 10 C px - 8 0.679699 1 C py 37 0.667959 8 H s - 45 0.631404 10 C s 22 -0.616399 4 H s - 50 0.591157 11 H s 7 -0.494355 1 C px + 24 1.100685 5 H s 52 -0.974516 12 H s + 35 -0.857741 7 H s 46 0.802458 10 C px + 8 0.679705 1 C py 37 0.667947 8 H s + 45 0.631533 10 C s 22 -0.616376 4 H s + 50 0.591112 11 H s 7 -0.494359 1 C px - Vector 26 Occ=0.000000D+00 E= 2.570340D-01 + Vector 26 Occ=0.000000D+00 E= 2.570258D-01 MO Center= -2.6D-01, -4.1D-02, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.878287 2 C s 45 -1.099000 10 C s - 6 -1.088408 1 C s 47 1.003613 10 C py - 7 -0.993770 1 C px 30 -0.742976 6 C s - 16 -0.610796 2 C px 8 -0.559240 1 C py - 39 0.364592 9 H s 46 0.364896 10 C px + 15 2.878162 2 C s 45 -1.098924 10 C s + 6 -1.088360 1 C s 47 1.003609 10 C py + 7 -0.993764 1 C px 30 -0.743050 6 C s + 16 -0.610803 2 C px 8 -0.559208 1 C py + 39 0.364609 9 H s 46 0.364942 10 C px - Vector 27 Occ=0.000000D+00 E= 3.448930D-01 + Vector 27 Occ=0.000000D+00 E= 3.448888D-01 MO Center= 3.0D-01, -1.2D-01, 9.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.790552 2 C py 16 1.383107 2 C px - 7 1.270860 1 C px 45 -1.269730 10 C s - 32 -1.232977 6 C py 37 1.155790 8 H s - 47 1.155077 10 C py 6 1.142231 1 C s - 35 -1.106015 7 H s 18 -0.755382 2 C pz + 17 1.790488 2 C py 16 1.383075 2 C px + 7 1.270847 1 C px 45 -1.269620 10 C s + 32 -1.233031 6 C py 37 1.155885 8 H s + 47 1.155008 10 C py 6 1.142213 1 C s + 35 -1.106113 7 H s 18 -0.755342 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.344546D-01 + Vector 28 Occ=0.000000D+00 E= 4.344558D-01 MO Center= 1.1D+00, -5.9D-01, 4.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.934547 6 C s 16 -2.585684 2 C px - 31 -2.453882 6 C px 15 -2.339818 2 C s - 17 1.315611 2 C py 32 1.157887 6 C py - 18 -1.138496 2 C pz 33 -0.978270 6 C pz - 8 -0.851516 1 C py 46 0.817817 10 C px + 30 2.934536 6 C s 16 -2.585646 2 C px + 31 -2.453858 6 C px 15 -2.339869 2 C s + 17 1.315575 2 C py 32 1.157879 6 C py + 18 -1.138489 2 C pz 33 -0.978293 6 C pz + 8 -0.851492 1 C py 46 0.817802 10 C px - Vector 29 Occ=0.000000D+00 E= 6.496227D-01 + Vector 29 Occ=0.000000D+00 E= 6.496174D-01 MO Center= -4.3D-01, 1.2D-01, -1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -0.588364 10 C px 8 0.583695 1 C py - 42 0.467638 10 C px 4 -0.460923 1 C py - 47 -0.378332 10 C py 9 -0.369059 1 C pz - 23 0.361759 5 H s 51 0.355221 12 H s - 15 -0.339180 2 C s 27 -0.285126 6 C px + 46 -0.588440 10 C px 8 0.583702 1 C py + 42 0.467658 10 C px 4 -0.460931 1 C py + 47 -0.378368 10 C py 9 -0.369061 1 C pz + 23 0.361747 5 H s 51 0.355227 12 H s + 15 -0.339209 2 C s 27 -0.285084 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.888886D-01 + MO Center= -3.5D-01, -5.5D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.051093 1 C px 3 -0.696645 1 C px + 16 0.634987 2 C px 32 -0.540100 6 C py + 46 -0.435634 10 C px 31 -0.413453 6 C px + 6 0.360638 1 C s 48 -0.336108 10 C pz + 27 0.326309 6 C px 15 -0.309444 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.086138D-01 + MO Center= 4.0D-01, -9.4D-02, 6.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.831613 10 C py 29 -0.617739 6 C pz + 9 0.591424 1 C pz 33 0.566498 6 C pz + 43 -0.434826 10 C py 17 0.398244 2 C py + 14 -0.379279 2 C pz 16 -0.333256 2 C px + 5 -0.290621 1 C pz 30 0.280324 6 C s + + Vector 32 Occ=0.000000D+00 E= 7.192779D-01 + MO Center= 1.5D-01, 1.8D-01, -2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.722409 2 C px 47 -0.687355 10 C py + 8 0.625622 1 C py 48 0.615418 10 C pz + 15 -0.548417 2 C s 7 0.511225 1 C px + 43 0.498694 10 C py 44 -0.476698 10 C pz + 30 -0.442519 6 C s 18 0.404372 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.676453D-01 + MO Center= -2.1D-01, 1.7D-01, -1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.941179 10 C pz 9 -0.671054 1 C pz + 47 0.669728 10 C py 44 -0.604909 10 C pz + 8 -0.573145 1 C py 5 0.425576 1 C pz + 18 -0.409053 2 C pz 38 0.344537 9 H s + 19 -0.331240 3 H s 21 0.308820 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.179357D-01 + MO Center= 5.1D-01, -1.9D-01, 2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.695131 2 C px 30 -0.687265 6 C s + 17 -0.655987 2 C py 33 0.581616 6 C pz + 32 0.569744 6 C py 29 -0.520407 6 C pz + 28 -0.512014 6 C py 48 -0.508847 10 C pz + 9 -0.416648 1 C pz 45 0.369693 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.416567D-01 + MO Center= 3.6D-01, 1.2D-01, 9.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915908 2 C px 17 0.703095 2 C py + 13 -0.661018 2 C py 30 -0.610157 6 C s + 47 0.603380 10 C py 9 -0.513293 1 C pz + 8 0.480119 1 C py 33 -0.434573 6 C pz + 6 0.429669 1 C s 51 -0.416784 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.545904D-01 + MO Center= 1.0D+00, -4.7D-01, 5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.660699 8 H s 12 0.601101 2 C px + 7 -0.586631 1 C px 16 -0.513248 2 C px + 31 -0.503705 6 C px 34 0.467589 7 H s + 30 -0.412849 6 C s 27 0.400141 6 C px + 17 -0.364483 2 C py 33 -0.364555 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.765839D-01 + MO Center= -1.4D-01, -4.8D-01, 2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.530215 2 C pz 9 -0.932249 1 C pz + 30 -0.758362 6 C s 16 0.707912 2 C px + 45 0.697152 10 C s 14 -0.671814 2 C pz + 17 -0.621421 2 C py 46 -0.603335 10 C px + 47 -0.564126 10 C py 7 -0.549979 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.318851D-01 + MO Center= -1.8D-01, -3.3D-02, -9.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.193978 1 C py 16 1.134082 2 C px + 17 -1.129029 2 C py 48 1.033206 10 C pz + 30 -0.867723 6 C s 46 -0.787464 10 C px + 47 0.732990 10 C py 9 0.701176 1 C pz + 22 -0.701395 4 H s 50 -0.704180 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.788746D-01 + MO Center= -6.8D-01, -2.5D-02, -2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.893610 2 C px 30 -0.825981 6 C s + 18 0.729280 2 C pz 9 -0.637102 1 C pz + 20 -0.609568 3 H s 8 0.568989 1 C py + 19 0.536219 3 H s 17 -0.493708 2 C py + 38 0.477230 9 H s 21 0.460790 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.923412D-01 + MO Center= 2.1D-01, 1.7D-01, -1.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.461505 10 C px 17 -1.013178 2 C py + 16 -0.946897 2 C px 52 -0.933340 12 H s + 6 -0.793033 1 C s 9 -0.768691 1 C pz + 8 0.721162 1 C py 42 -0.705687 10 C px + 37 -0.697537 8 H s 24 0.670108 5 H s + + Vector 41 Occ=0.000000D+00 E= 1.041772D+00 + MO Center= -5.9D-01, -3.8D-02, -2.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.825503 3 H s 18 0.692394 2 C pz + 19 -0.622847 3 H s 37 -0.551333 8 H s + 39 0.531717 9 H s 50 -0.522835 11 H s + 21 0.515284 4 H s 31 0.514477 6 C px + 49 0.487034 11 H s 22 -0.463744 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.057947D+00 + MO Center= 6.1D-01, -4.5D-01, 4.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.361396 6 C py 37 -1.232673 8 H s + 35 1.211439 7 H s 31 0.904812 6 C px + 46 -0.787814 10 C px 22 0.781171 4 H s + 28 -0.668626 6 C py 8 -0.605044 1 C py + 52 0.555592 12 H s 33 -0.538816 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084648D+00 + MO Center= -1.5D-01, 2.8D-02, -5.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.856017 9 H s 20 -0.711465 3 H s + 51 0.702399 12 H s 16 0.592213 2 C px + 23 -0.583981 5 H s 38 -0.579099 9 H s + 19 0.540694 3 H s 52 -0.524098 12 H s + 46 -0.483778 10 C px 6 0.446067 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.087112D+00 + MO Center= -7.4D-01, 1.6D-01, -9.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.804332 4 H s 39 0.757085 9 H s + 50 -0.736172 11 H s 21 -0.634900 4 H s + 49 0.631567 11 H s 9 -0.576083 1 C pz + 32 -0.577246 6 C py 23 0.558794 5 H s + 20 -0.530323 3 H s 38 -0.464127 9 H s + + Vector 45 Occ=0.000000D+00 E= 1.117463D+00 + MO Center= -2.0D-01, -4.0D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.124252 5 H s 23 -0.776077 5 H s + 51 -0.638579 12 H s 30 0.623076 6 C s + 35 -0.595929 7 H s 6 -0.553964 1 C s + 52 0.539952 12 H s 16 -0.461251 2 C px + 49 0.439707 11 H s 9 -0.427644 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.144236D+00 + MO Center= 3.1D-01, 5.0D-01, -2.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.099753 10 C py 52 -1.021358 12 H s + 17 0.921241 2 C py 16 -0.902176 2 C px + 31 -0.797861 6 C px 18 -0.656842 2 C pz + 37 0.640470 8 H s 50 -0.587512 11 H s + 6 -0.561637 1 C s 32 0.541530 6 C py + + Vector 47 Occ=0.000000D+00 E= 1.166808D+00 + MO Center= -1.2D-01, -2.3D-01, 9.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.512418 2 C px 30 -1.532537 6 C s + 31 1.293131 6 C px 17 -1.174302 2 C py + 18 1.018646 2 C pz 45 0.920155 10 C s + 8 0.840046 1 C py 35 -0.647578 7 H s + 12 -0.606833 2 C px 15 0.601357 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431515D+00 + MO Center= 5.0D-01, -3.5D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.359851 6 C s 26 -1.270044 6 C s + 11 -0.928399 2 C s 15 0.882542 2 C s + 16 -0.863179 2 C px 37 -0.635250 8 H s + 35 -0.611405 7 H s 2 -0.555580 1 C s + 45 0.520071 10 C s 41 -0.510673 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513992D+00 + MO Center= 6.8D-01, -4.6D-01, 3.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.113945 2 C py 16 2.246034 2 C px + 32 -2.253818 6 C py 45 -1.647156 10 C s + 31 -1.465985 6 C px 18 -1.358433 2 C pz + 6 1.341193 1 C s 33 1.048170 6 C pz + 7 0.821786 1 C px 35 -0.817244 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.756600D+00 + MO Center= 4.0D-01, -2.5D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.553243 6 C s 6 -2.256172 1 C s + 16 -1.786789 2 C px 45 -1.780265 10 C s + 15 -1.542825 2 C s 26 -1.269312 6 C s + 2 1.019138 1 C s 41 0.975641 10 C s + 31 -0.816553 6 C px 32 0.731818 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.897182D+00 + MO Center= 1.9D-01, 3.3D-02, 4.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.155094 2 C s 45 -2.996414 10 C s + 30 -2.503955 6 C s 6 -2.058283 1 C s + 11 -1.657092 2 C s 41 1.063061 10 C s + 2 0.716582 1 C s 31 0.672887 6 C px + 47 0.600475 10 C py 16 0.547139 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.048320D+00 + MO Center= -5.9D-01, 5.3D-02, -1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.345024 1 C s 45 -3.778322 10 C s + 17 2.190570 2 C py 16 1.679783 2 C px + 2 -1.568666 1 C s 41 1.424333 10 C s + 18 -0.832943 2 C pz 7 0.823566 1 C px + 47 0.794604 10 C py 32 -0.748805 6 C py center of mass -------------- - x = 0.16108694 y = -0.23581785 z = 0.10371109 + x = 0.16109468 y = -0.23581793 z = 0.10371405 moments of inertia (a.u.) ------------------ - 207.868265393471 -23.258009930382 -21.416003730971 - -23.258009930382 246.419271561597 73.279723026766 - -21.416003730971 73.279723026766 339.959535891477 + 207.868809134897 -23.257439291860 -21.416980032174 + -23.257439291860 246.419563295126 73.279784531355 + -21.416980032174 73.279784531355 339.959712771934 Multipole analysis of the density --------------------------------- @@ -50169,19 +81831,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.162323 -2.112150 -2.112150 4.061977 - 1 0 1 0 0.050149 3.605949 3.605949 -7.161749 - 1 0 0 1 -0.094260 -1.361089 -1.361089 2.627918 + 1 1 0 0 -0.162115 -2.112144 -2.112144 4.062174 + 1 0 1 0 0.050019 3.605885 3.605885 -7.161751 + 1 0 0 1 -0.094184 -1.361089 -1.361089 2.627994 - 2 2 0 0 -19.166042 -71.206564 -71.206564 123.247085 - 2 1 1 0 0.425240 -7.215556 -7.215556 14.856353 - 2 1 0 1 0.031563 -6.510950 -6.510950 13.053462 - 2 0 2 0 -19.485890 -60.077550 -60.077550 100.669211 - 2 0 1 1 -0.463183 23.001371 23.001371 -46.465925 - 2 0 0 2 -20.486628 -30.335759 -30.335759 40.184889 + 2 2 0 0 -19.165487 -71.206247 -71.206247 123.247006 + 2 1 1 0 0.424967 -7.215495 -7.215495 14.855958 + 2 1 0 1 0.031704 -6.511160 -6.511160 13.054024 + 2 0 2 0 -19.485551 -60.077401 -60.077401 100.669251 + 2 0 1 1 -0.463322 23.001290 23.001290 -46.465901 + 2 0 0 2 -20.486459 -30.335764 -30.335764 40.185070 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -50202,48 +81925,74 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 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| CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.36538345090281 - neb: sum0,sum0_old= 1.1909100378456054E-002 1.4687521672762095E-002 1 T 0.10000000000000002 + neb: final energy -156.36538322572386 + neb: sum0a,sum0b,sum0,sum0_old= 1.4687032736192544E-002 1.1906966708718526E-002 1.1906966708718526E-002 1.4687032736192544E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 171 2.5355442546089544E-002 neb: Path Energy # 9 - ---------------------------- - neb: 1 -156.37324321739513 - neb: 2 -156.36542829421501 - neb: 3 -156.33753183042384 - neb: 4 -156.27385266889831 - neb: 5 -156.20566090661828 - neb: 6 -156.20536869009919 - neb: 7 -156.27327650992706 - neb: 8 -156.33729178402876 - neb: 9 -156.36538345090281 - neb: 10 -156.37324274682101 + neb: ---------------------------- + neb: 1 -156.37324303279348 + neb: 2 -156.36542778606758 + neb: 3 -156.33753087925419 + neb: 4 -156.27385024956703 + neb: 5 -156.20566188585838 + neb: 6 -156.20537060411073 + neb: 7 -156.27327639825475 + neb: 8 -156.33729241084711 + neb: 9 -156.36538322572386 + neb: 10 -156.37324256572685 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * * + neb: : + neb: : + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - 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neb: imax,Gmax= 171 2.5362136812478144E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -50398,17 +82147,20 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 9 -156.304792 -156.205661 -156.373243 -156.205369 0.25362 0.00303 0.00367 0.25812 5051.4 +@neb 9 -156.304791 -156.205662 -156.373243 -156.205371 0.02536 0.00575 0.00698 0.02583 59.9 - neb: iteration # 10 10 + it,converged= 9 F + neb: iteration # 10 neb: using fixed point - neb: ||,= 0.13181107701742162 0.14347710065766683 - neb: running internal beads + neb: ||,= 0.13176711782152123 0.14341608920033216 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -50418,6 +82170,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -50434,9 +82196,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -50465,7 +82227,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -50477,314 +82239,572 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 344.1 - Time prior to 1st pass: 344.1 + Time after variat. SCF: 60.3 + Time prior to 1st pass: 60.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.924D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3660107501 -2.76D+02 2.63D-04 1.18D-04 344.8 - d= 0,ls=0.0,diis 2 -156.3660334164 -2.27D-05 5.45D-05 2.28D-06 345.1 - d= 0,ls=0.0,diis 3 -156.3660335532 -1.37D-07 2.20D-05 2.24D-06 345.4 - d= 0,ls=0.0,diis 4 -156.3660338333 -2.80D-07 3.96D-06 2.06D-08 345.7 - d= 0,ls=0.0,diis 5 -156.3660338351 -1.75D-09 1.69D-06 1.07D-08 346.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3660338365 -1.44D-09 3.80D-07 4.49D-10 346.3 - d= 0,ls=0.0,diis 7 -156.3660338366 -6.07D-11 1.31D-07 1.11D-11 346.5 + d= 0,ls=0.0,diis 1 -156.3660100244 -2.76D+02 2.64D-04 1.18D-04 60.3 + d= 0,ls=0.0,diis 2 -156.3660327295 -2.27D-05 5.33D-05 2.24D-06 60.4 + d= 0,ls=0.0,diis 3 -156.3660328163 -8.68D-08 2.41D-05 2.58D-06 60.4 + d= 0,ls=0.0,diis 4 -156.3660331267 -3.10D-07 7.34D-06 9.99D-08 60.5 - Total DFT energy = -156.366033836572 - One electron energy = -446.216577019281 - Coulomb energy = 194.387600322251 - Exchange-Corr. energy = -24.608676891720 - Nuclear repulsion energy = 120.071619752179 + Total DFT energy = -156.366033126698 + One electron energy = -446.216309068143 + Coulomb energy = 194.387287995720 + Exchange-Corr. energy = -24.608670577813 + Nuclear repulsion energy = 120.071658523539 - Numeric. integr. density = 31.999998731201 + Numeric. integr. density = 31.999998732653 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009740D+01 + Vector 1 Occ=2.000000D+00 E=-1.012609D+01 + MO Center= 6.8D-03, 1.2D-01, 6.2D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985315 2 C s 11 0.110308 2 C s + 15 -0.096626 2 C s 45 0.033812 10 C s + 1 -0.028959 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011366D+01 + MO Center= -1.3D+00, -6.6D-01, 1.4D-01, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.980928 1 C s 2 0.112244 1 C s + 25 -0.100246 6 C s 6 -0.095393 1 C s + 10 0.026235 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011099D+01 + MO Center= 1.2D+00, -7.2D-01, -7.6D-02, r^2= 9.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.980937 6 C s 26 0.111894 6 C s + 1 0.098869 1 C s 30 -0.093489 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.009736D+01 MO Center= 7.5D-02, 1.4D+00, -5.0D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985207 10 C s + 40 0.985209 10 C s 41 0.106666 10 C s + 45 -0.081978 10 C s 15 0.025782 2 C s - Vector 5 Occ=2.000000D+00 E=-8.084798D-01 + Vector 5 Occ=2.000000D+00 E=-8.084849D-01 MO Center= 5.4D-02, 3.1D-02, 2.5D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333037 2 C s 30 0.250080 6 C s - 6 0.225240 1 C s 45 0.193483 10 C s - 11 0.170907 2 C s 10 -0.162756 2 C s + 15 0.333040 2 C s 30 0.250111 6 C s + 6 0.225231 1 C s 45 0.193455 10 C s + 11 0.170908 2 C s 10 -0.162757 2 C s + 41 0.111429 10 C s 25 -0.104498 6 C s + 26 0.103123 6 C s 40 -0.100834 10 C s - Vector 6 Occ=2.000000D+00 E=-6.917523D-01 + Vector 6 Occ=2.000000D+00 E=-6.917571D-01 MO Center= -3.2D-01, -5.8D-01, 4.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.514126 1 C s 30 -0.403525 6 C s - 1 -0.167691 1 C s 2 0.158365 1 C s + 6 0.514062 1 C s 30 -0.403643 6 C s + 1 -0.167670 1 C s 2 0.158344 1 C s + 12 -0.146447 2 C px 25 0.131486 6 C s + 26 -0.123318 6 C s 21 0.102041 4 H s + 19 0.094552 3 H s 23 0.094798 5 H s - Vector 7 Occ=2.000000D+00 E=-6.785307D-01 + Vector 7 Occ=2.000000D+00 E=-6.785303D-01 MO Center= 2.2D-01, 3.9D-01, -2.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.415033 10 C s 30 -0.353332 6 C s - 6 -0.206869 1 C s 13 0.199826 2 C py - 41 0.173333 10 C s 40 -0.164980 10 C s + 45 0.415039 10 C s 30 -0.353193 6 C s + 6 -0.207029 1 C s 13 0.199841 2 C py + 41 0.173341 10 C s 40 -0.164989 10 C s + 25 0.115230 6 C s 26 -0.110384 6 C s + 49 0.098851 11 H s 51 0.092381 12 H s - Vector 8 Occ=2.000000D+00 E=-5.174952D-01 + Vector 8 Occ=2.000000D+00 E=-5.174936D-01 MO Center= 5.6D-02, 4.1D-01, 7.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.471463 2 C s 45 -0.276110 10 C s - 43 -0.208170 10 C py 30 -0.204675 6 C s - 6 -0.186396 1 C s 3 0.151384 1 C px + 15 0.471466 2 C s 45 -0.276107 10 C s + 43 -0.208136 10 C py 30 -0.204679 6 C s + 6 -0.186404 1 C s 3 0.151395 1 C px + 27 -0.149717 6 C px 11 0.136863 2 C s + 10 -0.133787 2 C s 51 -0.126569 12 H s - Vector 9 Occ=2.000000D+00 E=-4.516687D-01 + Vector 9 Occ=2.000000D+00 E=-4.516690D-01 MO Center= 4.4D-02, 3.7D-01, 3.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.264607 10 C px 12 0.194235 2 C px - 46 0.168782 10 C px 4 -0.164637 1 C py - 28 0.156925 6 C py + 42 0.264563 10 C px 12 0.194233 2 C px + 46 0.168747 10 C px 4 -0.164641 1 C py + 28 0.156931 6 C py 49 -0.148694 11 H s + 16 0.146685 2 C px 51 0.134897 12 H s + 34 -0.126866 7 H s 30 -0.122887 6 C s - Vector 10 Occ=2.000000D+00 E=-4.447796D-01 - MO Center= 7.1D-02, 1.7D-01, 5.4D-04, r^2= 3.4D+00 + Vector 10 Occ=2.000000D+00 E=-4.447814D-01 + MO Center= 7.1D-02, 1.7D-01, 4.8D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.227984 2 C py 43 -0.223899 10 C py - 27 0.202128 6 C px 3 -0.180689 1 C px - 17 0.157469 2 C py 36 0.150051 8 H s + 13 0.227963 2 C py 43 -0.223905 10 C py + 27 0.202116 6 C px 3 -0.180656 1 C px + 17 0.157461 2 C py 36 0.150053 8 H s + 45 -0.143371 10 C s 21 0.141801 4 H s + 31 0.140305 6 C px 47 -0.126245 10 C py - Vector 11 Occ=2.000000D+00 E=-4.388501D-01 + Vector 11 Occ=2.000000D+00 E=-4.388565D-01 MO Center= 1.8D-01, -6.3D-01, -3.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.267941 6 C pz 5 0.197089 1 C pz - 33 0.194099 6 C pz 38 -0.172186 9 H s - 39 -0.150896 9 H s + 29 0.267935 6 C pz 5 0.197042 1 C pz + 33 0.194094 6 C pz 38 -0.172181 9 H s + 39 -0.150887 9 H s 14 0.144363 2 C pz + 9 0.142995 1 C pz 23 0.133915 5 H s + 24 0.119899 5 H s 34 0.117599 7 H s - Vector 12 Occ=2.000000D+00 E=-3.898562D-01 + Vector 12 Occ=2.000000D+00 E=-3.898610D-01 MO Center= -4.3D-01, -9.2D-01, -3.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.312869 1 C pz 9 0.249196 1 C pz - 29 -0.230334 6 C pz 19 -0.200370 3 H s - 33 -0.188213 6 C pz 20 -0.185347 3 H s + 5 0.312884 1 C pz 9 0.249207 1 C pz + 29 -0.230315 6 C pz 19 -0.200379 3 H s + 33 -0.188199 6 C pz 20 -0.185356 3 H s + 23 0.149644 5 H s 38 0.138104 9 H s + 34 -0.136966 7 H s 24 0.134251 5 H s - Vector 13 Occ=2.000000D+00 E=-3.704332D-01 + Vector 13 Occ=2.000000D+00 E=-3.704329D-01 MO Center= -6.4D-01, -2.8D-02, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.287404 1 C py 8 0.227948 1 C py - 21 0.195883 4 H s 42 0.187422 10 C px - 22 0.182795 4 H s + 4 0.287377 1 C py 8 0.227931 1 C py + 21 0.195899 4 H s 42 0.187419 10 C px + 22 0.182811 4 H s 23 -0.144761 5 H s + 51 0.144021 12 H s 52 0.144244 12 H s + 24 -0.143014 5 H s 27 -0.135354 6 C px - Vector 14 Occ=2.000000D+00 E=-3.566772D-01 + Vector 14 Occ=2.000000D+00 E=-3.566832D-01 MO Center= 6.9D-01, -3.3D-01, 2.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.269566 6 C py 13 -0.231353 2 C py - 32 0.219868 6 C py 43 0.204130 10 C py - 37 0.194880 8 H s 36 0.191695 8 H s - 3 0.159202 1 C px + 28 0.269556 6 C py 13 -0.231393 2 C py + 32 0.219859 6 C py 43 0.204163 10 C py + 37 0.194849 8 H s 36 0.191671 8 H s + 3 0.159187 1 C px 17 -0.143617 2 C py + 35 -0.141751 7 H s 34 -0.131211 7 H s - Vector 15 Occ=2.000000D+00 E=-3.324174D-01 + Vector 15 Occ=2.000000D+00 E=-3.324203D-01 MO Center= 8.2D-02, 2.5D-01, -1.6D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.287818 2 C px 3 -0.215616 1 C px - 27 -0.211850 6 C px 16 0.202256 2 C px - 42 -0.182243 10 C px 28 0.179217 6 C py - 7 -0.176389 1 C px 50 0.172150 11 H s - 31 -0.162586 6 C px 46 -0.155160 10 C px + 12 0.287808 2 C px 3 -0.215615 1 C px + 27 -0.211841 6 C px 16 0.202243 2 C px + 42 -0.182271 10 C px 28 0.179209 6 C py + 7 -0.176389 1 C px 50 0.172158 11 H s + 31 -0.162579 6 C px 46 -0.155182 10 C px - Vector 16 Occ=2.000000D+00 E=-2.402285D-01 + Vector 16 Occ=2.000000D+00 E=-2.402257D-01 MO Center= 3.6D-02, 6.4D-01, -2.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.375632 10 C pz 44 0.348046 10 C pz - 18 0.314890 2 C pz 14 0.308721 2 C pz + 48 0.375615 10 C pz 44 0.348030 10 C pz + 18 0.314912 2 C pz 14 0.308739 2 C pz + 39 0.134531 9 H s 20 0.127647 3 H s + 24 -0.117254 5 H s 35 -0.105587 7 H s + 29 -0.091768 6 C pz 38 0.090742 9 H s - Vector 17 Occ=0.000000D+00 E= 3.854540D-02 + Vector 17 Occ=0.000000D+00 E= 3.854860D-02 MO Center= -1.1D-02, 5.5D-01, -2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.639102 10 C pz 18 0.631519 2 C pz - 14 0.377027 2 C pz 20 0.352563 3 H s - 44 -0.336534 10 C pz 39 0.280605 9 H s - 24 -0.208528 5 H s 35 -0.200633 7 H s + 48 -0.639125 10 C pz 18 0.631504 2 C pz + 14 0.377019 2 C pz 20 0.352565 3 H s + 44 -0.336539 10 C pz 39 0.280598 9 H s + 24 -0.208536 5 H s 35 -0.200643 7 H s + 9 0.132800 1 C pz 6 -0.086027 1 C s - Vector 18 Occ=0.000000D+00 E= 1.172877D-01 + Vector 18 Occ=0.000000D+00 E= 1.172856D-01 MO Center= 6.6D-02, -4.7D-01, -3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.238143 6 C s 6 1.219922 1 C s - 39 -0.699014 9 H s 24 -0.668088 5 H s - 35 -0.656974 7 H s 20 -0.636262 3 H s - 45 0.621835 10 C s 37 -0.612912 8 H s - 22 -0.605002 4 H s 52 -0.514709 12 H s + 30 1.238233 6 C s 6 1.219900 1 C s + 39 -0.699116 9 H s 24 -0.668121 5 H s + 35 -0.657049 7 H s 20 -0.636293 3 H s + 45 0.621715 10 C s 37 -0.612874 8 H s + 22 -0.604922 4 H s 52 -0.514591 12 H s - Vector 19 Occ=0.000000D+00 E= 1.534077D-01 + Vector 19 Occ=0.000000D+00 E= 1.534049D-01 MO Center= 2.8D-01, -2.3D-01, 1.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.876172 8 H s 22 0.827963 4 H s - 32 -0.729666 6 C py 35 -0.672858 7 H s - 39 -0.667701 9 H s 8 -0.660185 1 C py - 52 0.562669 12 H s 24 -0.497074 5 H s - 47 -0.472888 10 C py 45 -0.445707 10 C s + 37 0.876318 8 H s 22 0.828047 4 H s + 32 -0.729659 6 C py 35 -0.672775 7 H s + 39 -0.667653 9 H s 8 -0.660123 1 C py + 52 0.562652 12 H s 24 -0.496929 5 H s + 47 -0.472906 10 C py 45 -0.445691 10 C s - Vector 20 Occ=0.000000D+00 E= 1.689346D-01 + Vector 20 Occ=0.000000D+00 E= 1.689374D-01 MO Center= -2.0D-01, 7.1D-01, 8.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.016394 11 H s 52 -0.924725 12 H s - 46 0.844789 10 C px 22 0.739162 4 H s - 7 0.675572 1 C px 31 0.484193 6 C px - 37 -0.484518 8 H s 24 -0.430834 5 H s - 35 0.384405 7 H s 16 0.346751 2 C px + 50 1.016336 11 H s 52 -0.924635 12 H s + 46 0.844708 10 C px 22 0.739167 4 H s + 7 0.675590 1 C px 31 0.484219 6 C px + 37 -0.484514 8 H s 24 -0.430934 5 H s + 35 0.384522 7 H s 16 0.346819 2 C px - Vector 21 Occ=0.000000D+00 E= 1.827185D-01 + Vector 21 Occ=0.000000D+00 E= 1.827144D-01 MO Center= -2.1D-01, -9.0D-01, 1.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.800668 1 C s 30 -1.487236 6 C s - 24 -0.947354 5 H s 20 -0.861403 3 H s - 39 0.770712 9 H s 37 0.709902 8 H s - 22 -0.668439 4 H s 35 0.650136 7 H s - 8 -0.278853 1 C py 16 0.279658 2 C px + 6 1.800570 1 C s 30 -1.487246 6 C s + 24 -0.947383 5 H s 20 -0.861361 3 H s + 39 0.770806 9 H s 37 0.710025 8 H s + 22 -0.668389 4 H s 35 0.649966 7 H s + 8 -0.278897 1 C py 16 0.279617 2 C px - Vector 22 Occ=0.000000D+00 E= 1.898908D-01 + Vector 22 Occ=0.000000D+00 E= 1.898882D-01 MO Center= 7.8D-02, -3.9D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.928238 9 H s 45 0.924785 10 C s - 33 0.913294 6 C pz 35 -0.813316 7 H s - 20 0.744225 3 H s 9 0.725399 1 C pz - 24 -0.686754 5 H s 52 -0.611814 12 H s - 50 -0.568341 11 H s 18 -0.460261 2 C pz + 39 0.928413 9 H s 45 0.923823 10 C s + 33 0.913677 6 C pz 35 -0.813893 7 H s + 20 0.744517 3 H s 9 0.725667 1 C pz + 24 -0.686929 5 H s 52 -0.611325 12 H s + 50 -0.567705 11 H s 18 -0.460438 2 C pz - Vector 23 Occ=0.000000D+00 E= 1.996738D-01 + Vector 23 Occ=0.000000D+00 E= 1.996776D-01 MO Center= 1.5D-01, 5.4D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.581231 10 C s 50 -0.952535 11 H s - 30 -0.922757 6 C s 52 -0.892514 12 H s - 37 0.729184 8 H s 24 0.607097 5 H s - 35 0.600512 7 H s 9 -0.583881 1 C pz - 6 -0.562407 1 C s 33 -0.504972 6 C pz + 45 1.581882 10 C s 50 -0.952939 11 H s + 30 -0.923030 6 C s 52 -0.892991 12 H s + 37 0.729364 8 H s 24 0.606613 5 H s + 35 0.600065 7 H s 9 -0.583266 1 C pz + 6 -0.562793 1 C s 33 -0.504503 6 C pz - Vector 24 Occ=0.000000D+00 E= 2.086646D-01 + Vector 24 Occ=0.000000D+00 E= 2.086598D-01 MO Center= -1.7D-01, -1.1D+00, -1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.146844 3 H s 9 0.988923 1 C pz - 39 -0.988061 9 H s 35 0.931360 7 H s - 33 -0.913472 6 C pz 24 -0.852270 5 H s - 15 0.341272 2 C s 30 -0.292337 6 C s - 37 0.267344 8 H s 5 0.255292 1 C pz + 20 1.146952 3 H s 9 0.989076 1 C pz + 39 -0.987879 9 H s 35 0.931216 7 H s + 33 -0.913294 6 C pz 24 -0.852445 5 H s + 15 0.341315 2 C s 30 -0.292329 6 C s + 37 0.267272 8 H s 5 0.255338 1 C pz - Vector 25 Occ=0.000000D+00 E= 2.354700D-01 + Vector 25 Occ=0.000000D+00 E= 2.354708D-01 MO Center= -9.3D-02, 2.4D-01, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.095790 4 H s 37 -0.978996 8 H s - 32 0.863757 6 C py 8 -0.857683 1 C py - 50 -0.853121 11 H s 52 0.669172 12 H s - 46 -0.629199 10 C px 30 0.626011 6 C s - 24 -0.613676 5 H s 35 0.591315 7 H s + 22 1.095812 4 H s 37 -0.978902 8 H s + 32 0.863760 6 C py 8 -0.857694 1 C py + 50 -0.853204 11 H s 52 0.669149 12 H s + 30 0.626151 6 C s 46 -0.629209 10 C px + 24 -0.613634 5 H s 35 0.591258 7 H s - Vector 26 Occ=0.000000D+00 E= 2.568754D-01 + Vector 26 Occ=0.000000D+00 E= 2.568684D-01 MO Center= -7.8D-02, -3.6D-01, -4.7D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.872973 2 C s 6 -1.092043 1 C s - 30 -1.094835 6 C s 31 1.086755 6 C px - 7 -0.985049 1 C px 45 -0.741717 10 C s - 17 -0.700976 2 C py 8 -0.570743 1 C py - 47 0.371705 10 C py 39 0.367699 9 H s + 15 2.872842 2 C s 6 -1.091999 1 C s + 30 -1.094769 6 C s 31 1.086770 6 C px + 7 -0.985013 1 C px 45 -0.741775 10 C s + 17 -0.701006 2 C py 8 -0.570769 1 C py + 47 0.371610 10 C py 39 0.367717 9 H s - Vector 27 Occ=0.000000D+00 E= 3.447692D-01 - MO Center= 1.2D-01, 2.0D-01, -4.6D-03, r^2= 4.9D+00 + Vector 27 Occ=0.000000D+00 E= 3.447659D-01 + MO Center= 1.2D-01, 2.1D-01, -4.6D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.367996 2 C px 46 -1.498318 10 C px - 30 -1.253485 6 C s 52 1.158364 12 H s - 6 1.136827 1 C s 50 -1.104342 11 H s - 7 0.968071 1 C px 31 0.966403 6 C px - 32 -0.954048 6 C py 8 0.909023 1 C py + 16 2.367918 2 C px 46 -1.498418 10 C px + 30 -1.253369 6 C s 52 1.158468 12 H s + 6 1.136815 1 C s 50 -1.104448 11 H s + 7 0.968074 1 C px 31 0.966328 6 C px + 32 -0.953983 6 C py 8 0.909004 1 C py - Vector 28 Occ=0.000000D+00 E= 4.336775D-01 + Vector 28 Occ=0.000000D+00 E= 4.336811D-01 MO Center= 7.2D-02, 1.2D+00, -4.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.105953 2 C py 45 -2.936265 10 C s - 47 2.862446 10 C py 15 2.338546 2 C s - 31 -0.903463 6 C px 7 0.845784 1 C px - 37 0.649756 8 H s 22 0.597988 4 H s - 6 0.459534 1 C s 8 -0.437832 1 C py + 17 3.105931 2 C py 45 -2.936309 10 C s + 47 2.862465 10 C py 15 2.338652 2 C s + 31 -0.903418 6 C px 7 0.845759 1 C px + 37 0.649735 8 H s 22 0.597975 4 H s + 6 0.459520 1 C s 8 -0.437827 1 C py - Vector 29 Occ=0.000000D+00 E= 6.499638D-01 + Vector 29 Occ=0.000000D+00 E= 6.499598D-01 MO Center= -2.4D-02, -6.0D-01, 3.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.632123 6 C px 8 0.509878 1 C py - 7 -0.478795 1 C px 27 -0.469263 6 C px - 3 0.429647 1 C px 21 -0.361677 4 H s - 36 -0.355740 8 H s 15 0.333421 2 C s - 43 0.326520 10 C py 4 -0.312844 1 C py + 31 0.632184 6 C px 8 0.509837 1 C py + 7 -0.478825 1 C px 27 -0.469287 6 C px + 3 0.429679 1 C px 21 -0.361665 4 H s + 36 -0.355746 8 H s 15 0.333463 2 C s + 43 0.326478 10 C py 4 -0.312814 1 C py + + Vector 30 Occ=0.000000D+00 E= 6.888663D-01 + MO Center= -6.2D-01, -1.2D-01, 2.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.779674 1 C px 8 0.712640 1 C py + 46 -0.681458 10 C px 32 -0.580828 6 C py + 17 0.519520 2 C py 3 -0.507476 1 C px + 4 -0.480443 1 C py 16 0.425040 2 C px + 6 0.367234 1 C s 42 0.352522 10 C px + + Vector 31 Occ=0.000000D+00 E= 7.081242D-01 + MO Center= 2.3D-01, 2.5D-01, -4.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.606083 6 C px 44 -0.568744 10 C pz + 48 0.562428 10 C pz 9 0.552916 1 C pz + 17 -0.520610 2 C py 14 -0.465922 2 C pz + 33 0.450093 6 C pz 32 -0.391437 6 C py + 27 -0.305411 6 C px 5 -0.300438 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.192522D-01 + MO Center= 3.2D-01, -9.1D-02, 5.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.894022 2 C py 31 -0.744715 6 C px + 7 0.736747 1 C px 15 -0.549254 2 C s + 32 0.489479 6 C py 28 -0.478298 6 C py + 27 0.471009 6 C px 45 -0.439214 10 C s + 43 0.408574 10 C py 3 -0.399680 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.673920D-01 + MO Center= 1.1D-01, -4.3D-01, 6.9D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.133499 6 C pz 9 -0.896444 1 C pz + 29 -0.646871 6 C pz 5 0.532749 1 C pz + 17 -0.357635 2 C py 38 0.346377 9 H s + 19 -0.335367 3 H s 23 0.306966 5 H s + 30 -0.267583 6 C s 48 0.261938 10 C pz + + Vector 34 Occ=0.000000D+00 E= 8.169817D-01 + MO Center= 1.3D-01, 4.8D-01, 6.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.826781 2 C py 48 0.792674 10 C pz + 44 -0.754398 10 C pz 45 -0.668367 10 C s + 8 -0.502499 1 C py 33 -0.483960 6 C pz + 18 -0.409826 2 C pz 14 0.393571 2 C pz + 32 -0.369443 6 C py 30 0.359153 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.419781D-01 + MO Center= 3.1D-01, 1.8D-01, 8.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.020662 2 C px 7 0.678813 1 C px + 12 -0.667056 2 C px 45 -0.602198 10 C s + 32 -0.573826 6 C py 17 0.498174 2 C py + 31 0.459550 6 C px 6 0.420209 1 C s + 36 -0.410168 8 H s 49 0.408247 11 H s + + Vector 36 Occ=0.000000D+00 E= 8.541758D-01 + MO Center= 1.2D-01, 1.1D+00, 3.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.658783 12 H s 16 0.644213 2 C px + 47 0.591007 10 C py 7 0.468179 1 C px + 43 -0.462544 10 C py 49 -0.461833 11 H s + 13 -0.429960 2 C py 45 0.419469 10 C s + 8 0.400766 1 C py 12 -0.399687 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.770999D-01 + MO Center= -4.3D-01, 7.4D-02, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.501130 2 C py 18 0.901497 2 C pz + 8 -0.809330 1 C py 45 -0.775891 10 C s + 31 -0.748387 6 C px 9 -0.721779 1 C pz + 30 0.701118 6 C s 14 -0.531574 2 C pz + 6 0.477998 1 C s 20 -0.459475 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.323444D-01 + MO Center= -3.5D-02, -3.0D-01, -2.3D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.398554 6 C pz 9 1.265491 1 C pz + 17 1.205034 2 C py 18 -1.164121 2 C pz + 45 -0.888322 10 C s 24 -0.707534 5 H s + 35 -0.708392 7 H s 8 -0.688062 1 C py + 29 -0.583545 6 C pz 5 -0.540925 1 C pz + + Vector 39 Occ=0.000000D+00 E= 9.782641D-01 + MO Center= -2.6D-01, -7.8D-01, -6.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.224838 2 C py 45 -0.813059 10 C s + 8 -0.700022 1 C py 20 -0.613569 3 H s + 19 0.541084 3 H s 7 0.467239 1 C px + 38 0.468997 9 H s 13 -0.463595 2 C py + 23 0.465782 5 H s 34 0.449118 7 H s + + Vector 40 Occ=0.000000D+00 E= 9.925237D-01 + MO Center= 3.6D-01, -7.6D-02, -3.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.432816 2 C px 32 -1.292632 6 C py + 8 1.126035 1 C py 37 0.933888 8 H s + 46 -0.821639 10 C px 6 0.798737 1 C s + 31 -0.755419 6 C px 52 0.694522 12 H s + 22 -0.667776 4 H s 30 -0.659893 6 C s + + Vector 41 Occ=0.000000D+00 E= 1.042044D+00 + MO Center= -2.6D-01, -7.2D-01, -7.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.843675 3 H s 18 0.710705 2 C pz + 19 -0.641973 3 H s 46 0.624305 10 C px + 52 -0.527546 12 H s 23 0.519798 5 H s + 39 0.514003 9 H s 35 -0.508870 7 H s + 34 0.483344 7 H s 24 -0.477230 5 H s + + Vector 42 Occ=0.000000D+00 E= 1.057453D+00 + MO Center= -5.4D-02, 7.6D-01, 8.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.728917 10 C px 52 -1.239208 12 H s + 50 1.220324 11 H s 42 -0.860993 10 C px + 24 0.774863 5 H s 8 0.647272 1 C py + 32 -0.630637 6 C py 37 0.548215 8 H s + 35 -0.523921 7 H s 31 -0.398623 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.085196D+00 + MO Center= 1.6D-01, -4.8D-01, -3.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.868891 9 H s 20 -0.699133 3 H s + 36 0.698796 8 H s 16 0.656696 2 C px + 38 -0.592346 9 H s 21 -0.589390 4 H s + 37 -0.533598 8 H s 19 0.523382 3 H s + 33 0.507673 6 C pz 6 0.434155 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.087415D+00 + MO Center= -1.7D-01, -8.2D-01, 2.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.793223 5 H s 46 -0.767880 10 C px + 39 0.754360 9 H s 35 -0.741918 7 H s + 34 0.634386 7 H s 23 -0.629373 5 H s + 21 0.561308 4 H s 20 -0.524431 3 H s + 9 -0.493815 1 C pz 38 -0.457195 9 H s + + Vector 45 Occ=0.000000D+00 E= 1.117220D+00 + MO Center= -3.6D-01, -2.4D-02, 9.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.111725 4 H s 21 -0.767761 4 H s + 36 -0.655463 8 H s 45 0.622094 10 C s + 50 -0.595707 11 H s 37 0.569310 8 H s + 7 0.566244 1 C px 6 -0.552080 1 C s + 17 -0.552471 2 C py 47 0.540415 10 C py + + Vector 46 Occ=0.000000D+00 E= 1.145004D+00 + MO Center= 6.8D-01, -2.5D-01, -7.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.374318 2 C py 31 -1.272411 6 C px + 47 1.038707 10 C py 37 1.009601 8 H s + 52 -0.633074 12 H s 35 0.585363 7 H s + 6 0.575339 1 C s 45 -0.519577 10 C s + 38 -0.509584 9 H s 39 0.496284 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.165821D+00 + MO Center= -2.1D-01, -7.5D-02, 6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.941094 2 C py 45 -1.529670 10 C s + 47 1.438455 10 C py 7 1.025964 1 C px + 30 0.909267 6 C s 13 -0.723656 2 C py + 50 -0.656170 11 H s 15 0.605380 2 C s + 52 -0.552389 12 H s 23 -0.542313 5 H s + + Vector 48 Occ=0.000000D+00 E= 1.431335D+00 + MO Center= 1.4D-02, 5.2D-01, -3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.355516 10 C s 41 -1.268992 10 C s + 17 -0.982450 2 C py 11 -0.927549 2 C s + 15 0.879752 2 C s 52 -0.634826 12 H s + 50 -0.607415 11 H s 2 -0.554773 1 C s + 30 0.529905 6 C s 26 -0.514031 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.514505D+00 + MO Center= -1.1D-02, 7.6D-01, -7.1D-04, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.040676 2 C px 46 -2.865127 10 C px + 30 -1.638855 6 C s 6 1.332105 1 C s + 50 -0.822390 11 H s 12 -0.800014 2 C px + 8 0.771760 1 C py 32 -0.740001 6 C py + 51 0.691057 12 H s 52 0.680762 12 H s + + Vector 50 Occ=0.000000D+00 E= 1.756242D+00 + MO Center= 5.6D-02, 3.6D-01, -4.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.563779 10 C s 6 -2.256112 1 C s + 17 -1.866162 2 C py 30 -1.770369 6 C s + 15 -1.558492 2 C s 41 -1.270646 10 C s + 47 -1.184345 10 C py 2 1.015170 1 C s + 26 0.974555 6 C s 11 0.653077 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.898343D+00 + MO Center= 1.9D-01, 2.0D-02, 4.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.147159 2 C s 30 -2.998405 6 C s + 45 -2.484881 10 C s 6 -2.076369 1 C s + 11 -1.656775 2 C s 26 1.063007 6 C s + 47 0.788186 10 C py 2 0.721869 1 C s + 32 -0.712101 6 C py 41 0.530801 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.046967D+00 + MO Center= -1.6D-01, -7.0D-01, 5.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.328150 1 C s 30 -3.773457 6 C s + 16 2.858042 2 C px 2 -1.568172 1 C s + 26 1.424698 6 C s 46 -0.998725 10 C px + 7 0.812790 1 C px 31 0.707050 6 C px + 32 -0.534292 6 C py 15 -0.501627 2 C s center of mass -------------- - x = 0.01140359 y = 0.03056714 z = 0.02666962 + x = 0.01140685 y = 0.03057417 z = 0.02666772 moments of inertia (a.u.) ------------------ - 197.424484163837 -4.524858995719 16.473994382190 - -4.524858995719 213.476673907632 5.976371554122 - 16.473994382190 5.976371554122 383.868014130205 + 197.425481515321 -4.524689080484 16.473292700515 + -4.524689080484 213.475505813677 5.975728719843 + 16.473292700515 5.975728719843 383.867983679611 Multipole analysis of the density --------------------------------- @@ -50793,19 +82813,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.026839 -0.135860 -0.135860 0.244880 - 1 0 1 0 -0.191387 0.088621 0.088621 -0.368628 - 1 0 0 1 -0.027073 -0.345173 -0.345173 0.663273 + 1 1 0 0 -0.026847 -0.135905 -0.135905 0.244964 + 1 0 1 0 -0.191135 0.088657 0.088657 -0.368449 + 1 0 0 1 -0.027106 -0.345165 -0.345165 0.663224 - 2 2 0 0 -18.906393 -74.950758 -74.950758 130.995123 - 2 1 1 0 0.185466 -1.462547 -1.462547 3.110561 - 2 1 0 1 -0.081147 5.180402 5.180402 -10.441951 - 2 0 2 0 -19.450683 -68.822238 -68.822238 118.193792 - 2 0 1 1 -0.156593 1.800042 1.800042 -3.756678 - 2 0 0 2 -20.688441 -16.733917 -16.733917 12.779392 + 2 2 0 0 -18.906290 -74.950308 -74.950308 130.994326 + 2 1 1 0 0.185464 -1.462518 -1.462518 3.110501 + 2 1 0 1 -0.081140 5.180178 5.180178 -10.441497 + 2 0 2 0 -19.450128 -68.822175 -68.822175 118.194222 + 2 0 1 1 -0.156690 1.799830 1.799830 -3.756351 + 2 0 0 2 -20.688336 -16.733872 -16.733872 12.779408 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -50826,28 +82907,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.430953 -1.247506 0.263578 0.001314 -0.001694 -0.002214 - 2 C 0.013821 0.230943 0.116989 0.001682 -0.003494 -0.002891 - 3 H -2.765213 -2.337306 -1.478577 -0.002402 -0.001764 -0.000735 - 4 H -4.024673 0.028308 0.540186 0.003367 -0.000349 -0.000705 - 5 H -2.373452 -2.608209 1.823758 0.000490 0.000093 -0.001413 - 6 C 2.341833 -1.359674 -0.146967 0.001122 -0.002260 0.003567 - 7 H 2.493392 -2.750793 1.397531 0.001871 0.004057 0.011586 - 8 H 4.077404 -0.237477 -0.167709 0.001035 -0.001674 0.000634 - 9 H 2.012629 -2.110684 -2.051975 -0.014791 0.019648 -0.003301 - 10 C 0.141236 2.726509 -0.094729 0.001712 -0.004528 -0.007302 - 11 H -1.524568 3.886192 0.075651 0.003684 -0.005324 0.003398 - 12 H 1.953747 3.659710 -0.308817 0.000916 -0.002710 -0.000623 + 1 C -2.430943 -1.247503 0.263567 0.001314 -0.001692 -0.002212 + 2 C 0.013823 0.230964 0.116967 0.001685 -0.003491 -0.002892 + 3 H -2.765209 -2.337319 -1.478589 -0.002402 -0.001765 -0.000737 + 4 H -4.024660 0.028307 0.540180 0.003366 -0.000349 -0.000705 + 5 H -2.373430 -2.608204 1.823761 0.000489 0.000093 -0.001413 + 6 C 2.341832 -1.359680 -0.146962 0.001124 -0.002260 0.003569 + 7 H 2.493375 -2.750780 1.397560 0.001872 0.004056 0.011585 + 8 H 4.077393 -0.237482 -0.167716 0.001033 -0.001674 0.000634 + 9 H 2.012607 -2.110689 -2.051974 -0.014790 0.019648 -0.003303 + 10 C 0.141240 2.726526 -0.094711 0.001713 -0.004527 -0.007301 + 11 H -1.524570 3.886175 0.075641 0.003684 -0.005326 0.003397 + 12 H 1.953743 3.659698 -0.308806 0.000914 -0.002712 -0.000624 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.36603383657163 + neb: final energy -156.36603312669786 neb: running bead 3 NWChem DFT Module @@ -50857,6 +82938,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -50873,9 +82964,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -50904,7 +82995,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -50916,316 +83007,576 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 347.2 - Time prior to 1st pass: 347.2 + Time after variat. SCF: 60.7 + Time prior to 1st pass: 60.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.938D+05 #integrals = 8.832D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3394436252 -2.77D+02 5.01D-04 4.30D-04 347.9 - d= 0,ls=0.0,diis 2 -156.3395299243 -8.63D-05 1.62D-04 2.84D-05 348.3 - d= 0,ls=0.0,diis 3 -156.3395306422 -7.18D-07 7.23D-05 2.69D-05 348.6 - d= 0,ls=0.0,diis 4 -156.3395340098 -3.37D-06 9.90D-06 1.86D-07 348.9 - d= 0,ls=0.0,diis 5 -156.3395340201 -1.03D-08 5.57D-06 1.23D-07 349.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3395340361 -1.60D-08 1.20D-06 3.63D-09 349.5 - d= 0,ls=0.0,diis 7 -156.3395340366 -5.46D-10 2.44D-07 3.93D-11 349.8 + d= 0,ls=0.0,diis 1 -156.3394419838 -2.77D+02 5.01D-04 4.29D-04 60.8 + d= 0,ls=0.0,diis 2 -156.3395282160 -8.62D-05 1.60D-04 2.83D-05 60.8 + d= 0,ls=0.0,diis 3 -156.3395289603 -7.44D-07 7.14D-05 2.66D-05 60.8 + d= 0,ls=0.0,diis 4 -156.3395322979 -3.34D-06 8.05D-06 1.24D-07 60.9 + d= 0,ls=0.0,diis 5 -156.3395323083 -1.04D-08 4.35D-06 6.42D-08 60.9 - Total DFT energy = -156.339534036638 - One electron energy = -447.371913824463 - Coulomb energy = 194.959053185142 - Exchange-Corr. energy = -24.604104767263 - Nuclear repulsion energy = 120.677431369946 + Total DFT energy = -156.339532308300 + One electron energy = -447.371699980991 + Coulomb energy = 194.958839025126 + Exchange-Corr. energy = -24.604103540757 + Nuclear repulsion energy = 120.677432188322 - Numeric. integr. density = 31.999974210803 + Numeric. integr. density = 31.999974213364 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009282D+01 + Vector 1 Occ=2.000000D+00 E=-1.012651D+01 + MO Center= 8.6D-03, 1.1D-01, 1.1D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985264 2 C s 11 0.111023 2 C s + 15 -0.098175 2 C s 1 -0.033978 1 C s + 45 0.033537 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.011559D+01 + MO Center= -1.9D-01, -7.0D-01, 7.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.745414 1 C s 25 -0.646312 6 C s + 2 0.086827 1 C s 6 -0.078443 1 C s + 26 -0.075389 6 C s 30 0.066379 6 C s + 16 -0.026775 2 C px + + Vector 3 Occ=2.000000D+00 E=-1.011504D+01 + MO Center= 1.6D-01, -7.0D-01, 5.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.744711 6 C s 1 0.645045 1 C s + 26 0.083153 6 C s 2 0.071660 1 C s + 30 -0.063748 6 C s 6 -0.054224 1 C s + 10 0.037905 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009281D+01 MO Center= 9.2D-02, 1.4D+00, -1.3D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985353 10 C s + 40 0.985353 10 C s 41 0.106909 10 C s + 45 -0.082287 10 C s 15 0.025699 2 C s - Vector 5 Occ=2.000000D+00 E=-8.167111D-01 - MO Center= 1.1D-01, 7.6D-04, -7.9D-03, r^2= 1.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.167144D-01 + MO Center= 1.1D-01, 7.2D-04, -7.9D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.348502 2 C s 30 0.254460 6 C s - 6 0.206750 1 C s 45 0.178031 10 C s + 15 0.348505 2 C s 30 0.254464 6 C s + 6 0.206754 1 C s 45 0.178018 10 C s 11 0.167649 2 C s 10 -0.163983 2 C s + 25 -0.107710 6 C s 41 0.108102 10 C s + 26 0.105581 6 C s 40 -0.097550 10 C s - Vector 6 Occ=2.000000D+00 E=-6.943214D-01 + Vector 6 Occ=2.000000D+00 E=-6.943246D-01 MO Center= -5.4D-01, -5.5D-01, 8.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548508 1 C s 30 -0.334692 6 C s - 1 -0.178888 1 C s 2 0.169019 1 C s + 6 0.548504 1 C s 30 -0.334711 6 C s + 1 -0.178886 1 C s 2 0.169017 1 C s + 12 -0.147357 2 C px 25 0.109453 6 C s + 21 0.107949 4 H s 23 0.101965 5 H s + 26 -0.102318 6 C s 19 0.101106 3 H s - Vector 7 Occ=2.000000D+00 E=-6.762035D-01 + Vector 7 Occ=2.000000D+00 E=-6.762031D-01 MO Center= 3.6D-01, 4.1D-01, -3.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.415585 10 C s 30 0.391996 6 C s - 13 -0.200356 2 C py 41 -0.171755 10 C s - 40 0.164644 10 C s + 45 -0.415584 10 C s 30 0.391973 6 C s + 13 -0.200362 2 C py 41 -0.171758 10 C s + 40 0.164647 10 C s 25 -0.128437 6 C s + 26 0.123463 6 C s 6 0.122447 1 C s + 49 -0.102912 11 H s 51 -0.088821 12 H s - Vector 8 Occ=2.000000D+00 E=-5.164228D-01 + Vector 8 Occ=2.000000D+00 E=-5.164218D-01 MO Center= 1.7D-01, 2.7D-01, 2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475369 2 C s 45 -0.269117 10 C s - 30 -0.232917 6 C s 43 -0.193101 10 C py - 6 -0.187007 1 C s 27 -0.162033 6 C px - 3 0.150880 1 C px + 15 0.475369 2 C s 45 -0.269113 10 C s + 30 -0.232924 6 C s 43 -0.193083 10 C py + 6 -0.187011 1 C s 27 -0.162040 6 C px + 3 0.150887 1 C px 10 -0.128531 2 C s + 11 0.127765 2 C s 51 -0.123168 12 H s - Vector 9 Occ=2.000000D+00 E=-4.609084D-01 + Vector 9 Occ=2.000000D+00 E=-4.609107D-01 MO Center= 3.2D-01, -2.7D-01, 4.1D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.210815 6 C pz 42 -0.175102 10 C px - 34 0.161714 7 H s 33 0.159055 6 C pz + 29 0.210839 6 C pz 42 -0.175067 10 C px + 34 0.161718 7 H s 33 0.159071 6 C pz + 12 -0.141024 2 C px 4 0.133684 1 C py + 35 0.122263 7 H s 19 -0.116576 3 H s + 28 -0.116708 6 C py 38 -0.117026 9 H s - Vector 10 Occ=2.000000D+00 E=-4.451154D-01 + Vector 10 Occ=2.000000D+00 E=-4.451155D-01 MO Center= 5.0D-03, 2.6D-01, 4.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.236119 10 C py 13 0.228356 2 C py - 3 -0.187484 1 C px 27 0.183273 6 C px - 17 0.167221 2 C py 45 -0.165319 10 C s + 43 -0.236120 10 C py 13 0.228349 2 C py + 3 -0.187481 1 C px 27 0.183263 6 C px + 17 0.167221 2 C py 45 -0.165342 10 C s + 36 0.140887 8 H s 21 0.138177 4 H s + 47 -0.128474 10 C py 49 -0.128871 11 H s - Vector 11 Occ=2.000000D+00 E=-4.378095D-01 + Vector 11 Occ=2.000000D+00 E=-4.378114D-01 MO Center= -6.2D-02, 1.6D-02, -3.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.215773 10 C px 29 0.179973 6 C pz - 5 0.161565 1 C pz + 42 0.215788 10 C px 29 0.179945 6 C pz + 5 0.161551 1 C pz 23 0.144985 5 H s + 38 -0.144626 9 H s 46 0.143456 10 C px + 4 -0.136493 1 C py 39 -0.136582 9 H s + 12 0.134420 2 C px 49 -0.129666 11 H s - Vector 12 Occ=2.000000D+00 E=-3.931212D-01 + Vector 12 Occ=2.000000D+00 E=-3.931251D-01 MO Center= -6.5D-01, -7.9D-01, -6.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.313253 1 C pz 9 0.250083 1 C pz - 19 -0.217135 3 H s 20 -0.202429 3 H s - 29 -0.191890 6 C pz 33 -0.163132 6 C pz + 5 0.313256 1 C pz 9 0.250086 1 C pz + 19 -0.217136 3 H s 20 -0.202429 3 H s + 29 -0.191888 6 C pz 33 -0.163131 6 C pz + 38 0.121701 9 H s 34 -0.118923 7 H s + 23 0.113889 5 H s 35 -0.100662 7 H s - Vector 13 Occ=2.000000D+00 E=-3.724987D-01 + Vector 13 Occ=2.000000D+00 E=-3.724992D-01 MO Center= -5.5D-01, 1.7D-02, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.284370 1 C py 8 0.224798 1 C py - 42 0.203057 10 C px 21 0.172145 4 H s - 23 -0.171871 5 H s 24 -0.169979 5 H s - 51 0.159145 12 H s 52 0.158666 12 H s - 22 0.156580 4 H s + 4 0.284360 1 C py 8 0.224792 1 C py + 42 0.203062 10 C px 21 0.172145 4 H s + 23 -0.171867 5 H s 24 -0.169975 5 H s + 51 0.159148 12 H s 52 0.158667 12 H s + 22 0.156579 4 H s 13 -0.148213 2 C py - Vector 14 Occ=2.000000D+00 E=-3.511376D-01 + Vector 14 Occ=2.000000D+00 E=-3.511394D-01 MO Center= 5.4D-01, -3.8D-01, 8.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.231806 1 C px 37 0.218259 8 H s - 28 0.206753 6 C py 36 0.201020 8 H s - 27 0.187772 6 C px 13 -0.177883 2 C py - 7 0.176817 1 C px 32 0.170234 6 C py - 12 -0.158689 2 C px 31 0.153864 6 C px + 3 0.231809 1 C px 37 0.218255 8 H s + 28 0.206746 6 C py 36 0.201018 8 H s + 27 0.187775 6 C px 13 -0.177886 2 C py + 7 0.176817 1 C px 32 0.170231 6 C py + 12 -0.158696 2 C px 31 0.153867 6 C px - Vector 15 Occ=2.000000D+00 E=-3.249860D-01 + Vector 15 Occ=2.000000D+00 E=-3.249865D-01 MO Center= 3.0D-01, 6.2D-02, -1.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.254726 2 C px 28 0.248469 6 C py - 32 0.197287 6 C py 16 0.190975 2 C px - 50 0.171282 11 H s 27 -0.164890 6 C px - 3 -0.150237 1 C px + 12 0.254719 2 C px 28 0.248476 6 C py + 32 0.197295 6 C py 16 0.190968 2 C px + 50 0.171285 11 H s 27 -0.164883 6 C px + 3 -0.150227 1 C px 42 -0.149797 10 C px + 49 0.149288 11 H s 39 -0.139342 9 H s - Vector 16 Occ=2.000000D+00 E=-2.330259D-01 + Vector 16 Occ=2.000000D+00 E=-2.330247D-01 MO Center= 9.6D-02, 6.1D-01, -9.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.372952 10 C pz 44 0.344294 10 C pz - 18 0.313189 2 C pz 14 0.293091 2 C pz - 39 0.151033 9 H s + 48 0.372947 10 C pz 44 0.344289 10 C pz + 18 0.313200 2 C pz 14 0.293099 2 C pz + 39 0.151035 9 H s 29 -0.124217 6 C pz + 20 0.123087 3 H s 33 -0.109714 6 C pz + 38 0.102666 9 H s 24 -0.101475 5 H s - Vector 17 Occ=0.000000D+00 E= 3.707090D-02 + Vector 17 Occ=0.000000D+00 E= 3.707226D-02 MO Center= -4.2D-02, 5.1D-01, -7.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.649675 2 C pz 48 -0.620740 10 C pz - 20 0.423856 3 H s 14 0.376233 2 C pz - 39 0.326143 9 H s 44 -0.320499 10 C pz - 6 -0.167052 1 C s 9 0.152098 1 C pz + 18 0.649673 2 C pz 48 -0.620750 10 C pz + 20 0.423859 3 H s 14 0.376232 2 C pz + 39 0.326138 9 H s 44 -0.320502 10 C pz + 6 -0.167041 1 C s 9 0.152106 1 C pz + 24 -0.147155 5 H s 45 0.132136 10 C s - Vector 18 Occ=0.000000D+00 E= 1.060905D-01 + Vector 18 Occ=0.000000D+00 E= 1.060867D-01 MO Center= 4.3D-01, -7.7D-01, -1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.266409 6 C s 6 0.946463 1 C s - 39 -0.918982 9 H s 35 -0.748686 7 H s - 24 -0.627512 5 H s 20 -0.531048 3 H s - 45 0.464218 10 C s 37 -0.395064 8 H s - 52 -0.387812 12 H s 32 -0.383816 6 C py + 30 1.266416 6 C s 6 0.946402 1 C s + 39 -0.919083 9 H s 35 -0.748667 7 H s + 24 -0.627496 5 H s 20 -0.531047 3 H s + 45 0.464149 10 C s 37 -0.394991 8 H s + 52 -0.387733 12 H s 32 -0.383845 6 C py - Vector 19 Occ=0.000000D+00 E= 1.446059D-01 + Vector 19 Occ=0.000000D+00 E= 1.446047D-01 MO Center= 3.1D-01, 9.1D-02, 2.7D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.963099 4 H s 37 0.935343 8 H s - 6 -0.800125 1 C s 52 0.666719 12 H s - 32 -0.605113 6 C py 39 -0.600748 9 H s - 45 -0.551619 10 C s 31 -0.505686 6 C px - 47 -0.484629 10 C py 35 -0.478539 7 H s + 22 0.963178 4 H s 37 0.935354 8 H s + 6 -0.800291 1 C s 52 0.666696 12 H s + 32 -0.605058 6 C py 39 -0.600725 9 H s + 45 -0.551633 10 C s 31 -0.505699 6 C px + 47 -0.484643 10 C py 35 -0.478416 7 H s - Vector 20 Occ=0.000000D+00 E= 1.694608D-01 + Vector 20 Occ=0.000000D+00 E= 1.694627D-01 MO Center= -1.7D-01, 6.7D-01, 7.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.021337 11 H s 52 -0.878771 12 H s - 22 0.852660 4 H s 46 0.829913 10 C px - 7 0.729089 1 C px 37 -0.542871 8 H s - 35 0.457895 7 H s 31 0.444475 6 C px - 33 -0.345049 6 C pz 16 0.290010 2 C px + 50 1.021271 11 H s 52 -0.878772 12 H s + 22 0.852664 4 H s 46 0.829886 10 C px + 7 0.729110 1 C px 37 -0.542967 8 H s + 35 0.457958 7 H s 31 0.444507 6 C px + 33 -0.345074 6 C pz 16 0.290023 2 C px - Vector 21 Occ=0.000000D+00 E= 1.768692D-01 + Vector 21 Occ=0.000000D+00 E= 1.768650D-01 MO Center= -2.0D-01, -1.1D+00, 1.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.411079 5 H s 6 -1.238645 1 C s - 30 1.002724 6 C s 39 -0.988183 9 H s - 33 -0.651218 6 C pz 37 -0.638464 8 H s - 8 0.627194 1 C py 9 -0.414572 1 C pz - 20 0.379574 3 H s 32 0.283022 6 C py + 24 1.411109 5 H s 6 -1.238575 1 C s + 30 1.002571 6 C s 39 -0.988164 9 H s + 33 -0.651263 6 C pz 37 -0.638371 8 H s + 8 0.627238 1 C py 9 -0.414592 1 C pz + 20 0.379550 3 H s 32 0.283046 6 C py - Vector 22 Occ=0.000000D+00 E= 1.822178D-01 + Vector 22 Occ=0.000000D+00 E= 1.822167D-01 MO Center= -2.1D-01, -5.5D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.375548 1 C s 20 -1.153113 3 H s - 35 1.038954 7 H s 33 -0.714246 6 C pz - 45 -0.704860 10 C s 52 0.595741 12 H s - 22 -0.563349 4 H s 9 -0.542287 1 C pz - 30 -0.543261 6 C s 50 0.425717 11 H s + 6 1.375547 1 C s 20 -1.153182 3 H s + 35 1.038999 7 H s 33 -0.714236 6 C pz + 45 -0.704695 10 C s 52 0.595650 12 H s + 22 -0.563265 4 H s 9 -0.542341 1 C pz + 30 -0.543424 6 C s 50 0.425622 11 H s - Vector 23 Occ=0.000000D+00 E= 2.019173D-01 + Vector 23 Occ=0.000000D+00 E= 2.019208D-01 MO Center= 5.8D-01, 7.2D-01, 9.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.647781 10 C s 30 -1.239082 6 C s - 50 -1.016922 11 H s 52 -0.962178 12 H s - 37 0.925443 8 H s 35 0.659313 7 H s - 33 -0.494647 6 C pz 17 -0.457242 2 C py - 6 -0.424798 1 C s 24 0.368030 5 H s + 45 1.647879 10 C s 30 -1.239161 6 C s + 50 -1.016973 11 H s 52 -0.962259 12 H s + 37 0.925465 8 H s 35 0.659223 7 H s + 33 -0.494540 6 C pz 17 -0.457283 2 C py + 6 -0.424840 1 C s 24 0.367915 5 H s - Vector 24 Occ=0.000000D+00 E= 2.106396D-01 + Vector 24 Occ=0.000000D+00 E= 2.106377D-01 MO Center= -6.0D-01, -9.5D-01, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.288209 3 H s 9 1.107262 1 C pz - 24 -0.794620 5 H s 35 0.749118 7 H s - 39 -0.735726 9 H s 33 -0.665551 6 C pz - 22 -0.647775 4 H s 30 -0.509463 6 C s - 15 0.504193 2 C s 37 0.362645 8 H s + 20 1.288162 3 H s 9 1.107265 1 C pz + 24 -0.794689 5 H s 35 0.749179 7 H s + 39 -0.735692 9 H s 33 -0.665552 6 C pz + 22 -0.647762 4 H s 30 -0.509498 6 C s + 15 0.504207 2 C s 37 0.362589 8 H s - Vector 25 Occ=0.000000D+00 E= 2.360866D-01 + Vector 25 Occ=0.000000D+00 E= 2.360878D-01 MO Center= -2.0D-01, 2.3D-01, 2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.059705 4 H s 50 -0.970521 11 H s - 8 -0.849752 1 C py 37 -0.836114 8 H s - 32 0.831639 6 C py 24 -0.735003 5 H s - 30 0.706840 6 C s 35 0.698499 7 H s - 46 -0.644622 10 C px 52 0.611190 12 H s + 22 1.059701 4 H s 50 -0.970565 11 H s + 8 -0.849751 1 C py 37 -0.836114 8 H s + 32 0.831656 6 C py 24 -0.734937 5 H s + 30 0.706897 6 C s 35 0.698474 7 H s + 46 -0.644634 10 C px 52 0.611193 12 H s - Vector 26 Occ=0.000000D+00 E= 2.605991D-01 + Vector 26 Occ=0.000000D+00 E= 2.605949D-01 MO Center= -1.8D-01, -3.7D-01, 3.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.871927 2 C s 6 -1.160221 1 C s - 31 1.094552 6 C px 30 -1.025651 6 C s - 7 -0.999508 1 C px 17 -0.722807 2 C py - 45 -0.714985 10 C s 8 -0.652886 1 C py - 37 -0.368990 8 H s 47 0.364800 10 C py + 15 2.871868 2 C s 6 -1.160200 1 C s + 31 1.094548 6 C px 30 -1.025601 6 C s + 7 -0.999498 1 C px 17 -0.722804 2 C py + 45 -0.715017 10 C s 8 -0.652892 1 C py + 37 -0.369019 8 H s 47 0.364753 10 C py - Vector 27 Occ=0.000000D+00 E= 3.417402D-01 + Vector 27 Occ=0.000000D+00 E= 3.417399D-01 MO Center= 2.1D-01, 2.2D-01, -3.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.335729 2 C px 46 -1.485213 10 C px - 30 -1.354835 6 C s 52 1.195700 12 H s - 6 1.115286 1 C s 50 -1.076076 11 H s - 31 1.028893 6 C px 7 0.915128 1 C px - 32 -0.901685 6 C py 8 0.874309 1 C py + 16 2.335691 2 C px 46 -1.485257 10 C px + 30 -1.354794 6 C s 52 1.195754 12 H s + 6 1.115265 1 C s 50 -1.076128 11 H s + 31 1.028885 6 C px 7 0.915114 1 C px + 32 -0.901664 6 C py 8 0.874289 1 C py - Vector 28 Occ=0.000000D+00 E= 4.229009D-01 + Vector 28 Occ=0.000000D+00 E= 4.229041D-01 MO Center= 9.7D-02, 1.1D+00, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.052584 2 C py 45 -2.974222 10 C s - 47 2.762328 10 C py 15 2.348737 2 C s - 31 -0.859451 6 C px 7 0.826318 1 C px - 37 0.623146 8 H s 22 0.526871 4 H s - 48 -0.516822 10 C pz 6 0.487150 1 C s + 17 3.052567 2 C py 45 -2.974201 10 C s + 47 2.762328 10 C py 15 2.348735 2 C s + 31 -0.859448 6 C px 7 0.826314 1 C px + 37 0.623159 8 H s 22 0.526871 4 H s + 48 -0.516774 10 C pz 6 0.487153 1 C s - Vector 29 Occ=0.000000D+00 E= 6.501921D-01 + Vector 29 Occ=0.000000D+00 E= 6.501897D-01 MO Center= -3.8D-02, -6.5D-01, 6.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.692841 6 C px 8 0.582038 1 C py - 27 -0.479410 6 C px 7 -0.438047 1 C px - 3 0.423944 1 C px 15 0.361034 2 C s - 21 -0.359074 4 H s 36 -0.338869 8 H s - 4 -0.320900 1 C py 43 0.308162 10 C py + 31 0.692866 6 C px 8 0.582026 1 C py + 27 -0.479415 6 C px 7 -0.438089 1 C px + 3 0.423970 1 C px 15 0.361056 2 C s + 21 -0.359069 4 H s 36 -0.338871 8 H s + 4 -0.320884 1 C py 43 0.308137 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.811425D-01 + MO Center= -7.4D-01, -1.6D-01, 9.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.825159 1 C px 17 0.722368 2 C py + 8 0.625576 1 C py 46 -0.579543 10 C px + 3 -0.532716 1 C px 32 -0.464801 6 C py + 15 -0.459302 2 C s 4 -0.453346 1 C py + 6 0.434490 1 C s 9 -0.369717 1 C pz + + Vector 31 Occ=0.000000D+00 E= 7.244586D-01 + MO Center= 1.3D-01, 8.7D-02, 1.5D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.651640 6 C px 9 0.629060 1 C pz + 48 0.529644 10 C pz 44 -0.507898 10 C pz + 17 -0.484217 2 C py 32 -0.463913 6 C py + 14 -0.436982 2 C pz 5 -0.362360 1 C pz + 28 0.355020 6 C py 27 -0.319134 6 C px + + Vector 32 Occ=0.000000D+00 E= 7.253744D-01 + MO Center= 3.6D-01, -9.3D-02, 6.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.890339 2 C py 31 -0.708904 6 C px + 7 0.679648 1 C px 32 0.519382 6 C py + 15 -0.513113 2 C s 28 -0.511586 6 C py + 27 0.440939 6 C px 45 -0.435421 10 C s + 44 -0.381310 10 C pz 9 0.357797 1 C pz + + Vector 33 Occ=0.000000D+00 E= 7.668887D-01 + MO Center= 5.4D-01, -1.8D-01, -7.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.185725 6 C pz 17 -0.773947 2 C py + 29 -0.668113 6 C pz 48 0.535720 10 C pz + 30 -0.507867 6 C s 9 -0.503028 1 C pz + 38 0.444290 9 H s 16 0.441252 2 C px + 18 -0.428113 2 C pz 46 -0.429217 10 C px + + Vector 34 Occ=0.000000D+00 E= 7.995373D-01 + MO Center= -3.1D-02, 2.1D-01, 6.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.121348 2 C py 45 -0.832269 10 C s + 8 -0.719683 1 C py 44 -0.679401 10 C pz + 48 0.551085 10 C pz 9 -0.492421 1 C pz + 30 0.437931 6 C s 32 -0.389779 6 C py + 46 0.373348 10 C px 33 -0.364252 6 C pz + + Vector 35 Occ=0.000000D+00 E= 8.386493D-01 + MO Center= 5.4D-01, -1.8D-02, 2.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.908502 2 C px 12 -0.649264 2 C px + 18 0.602822 2 C pz 9 -0.598632 1 C pz + 31 0.493608 6 C px 48 -0.454981 10 C pz + 36 -0.448779 8 H s 14 -0.419447 2 C pz + 7 0.409408 1 C px 34 -0.378829 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.567625D-01 + MO Center= 1.1D-02, 1.4D+00, -2.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.702916 11 H s 51 0.641739 12 H s + 47 -0.557624 10 C py 13 0.532128 2 C py + 17 -0.481534 2 C py 9 0.399390 1 C pz + 43 0.384221 10 C py 45 -0.366187 10 C s + 18 -0.342759 2 C pz 16 0.336500 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.688437D-01 + MO Center= -4.6D-01, -1.2D-01, 2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.908954 2 C px 18 -0.851321 2 C pz + 7 0.711130 1 C px 8 0.588249 1 C py + 14 0.575081 2 C pz 31 0.569149 6 C px + 9 0.506092 1 C pz 12 -0.460935 2 C px + 39 -0.368102 9 H s 30 -0.363061 6 C s + + Vector 38 Occ=0.000000D+00 E= 9.305197D-01 + MO Center= -3.0D-02, -4.0D-01, 8.4D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.443481 2 C py 33 1.376279 6 C pz + 9 1.124258 1 C pz 45 -1.057453 10 C s + 18 -0.933854 2 C pz 8 -0.905871 1 C py + 35 -0.754851 7 H s 24 -0.747554 5 H s + 29 -0.614459 6 C pz 39 0.613176 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.832381D-01 + MO Center= -2.1D-01, -2.9D-01, 5.8D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272555 2 C px 8 1.248849 1 C py + 32 -0.943403 6 C py 20 0.737082 3 H s + 30 -0.726507 6 C s 37 0.712699 8 H s + 22 -0.684991 4 H s 52 0.654644 12 H s + 46 -0.599906 10 C px 6 0.579123 1 C s + + Vector 40 Occ=0.000000D+00 E= 9.881949D-01 + MO Center= 4.8D-01, -4.7D-01, -2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.052280 2 C py 32 -0.958538 6 C py + 16 0.882517 2 C px 37 0.847189 8 H s + 46 -0.790292 10 C px 45 -0.778799 10 C s + 35 -0.769034 7 H s 6 0.735624 1 C s + 31 -0.640973 6 C px 38 0.602596 9 H s + + Vector 41 Occ=0.000000D+00 E= 1.031575D+00 + MO Center= -6.6D-02, -6.7D-01, 2.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.678709 2 C pz 20 0.663910 3 H s + 39 0.587737 9 H s 34 0.584446 7 H s + 35 -0.562335 7 H s 22 -0.556142 4 H s + 19 -0.497821 3 H s 8 0.478806 1 C py + 23 0.474848 5 H s 46 0.458760 10 C px + + Vector 42 Occ=0.000000D+00 E= 1.058700D+00 + MO Center= -1.5D-01, 4.0D-01, 9.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.556398 10 C px 52 -1.139696 12 H s + 50 1.123510 11 H s 24 0.936554 5 H s + 42 -0.781639 10 C px 35 -0.683957 7 H s + 8 0.612855 1 C py 32 -0.593072 6 C py + 37 0.513835 8 H s 23 -0.454801 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.082393D+00 + MO Center= 1.8D-01, -3.6D-01, -4.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.955559 9 H s 20 0.878282 3 H s + 36 -0.660075 8 H s 19 -0.625009 3 H s + 38 0.587414 9 H s 16 -0.570277 2 C px + 33 -0.557696 6 C pz 6 -0.548654 1 C s + 37 0.534373 8 H s 50 0.476370 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.089569D+00 + MO Center= -7.7D-01, -3.9D-01, 2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.955183 10 C px 21 -0.812485 4 H s + 23 0.653409 5 H s 24 -0.644651 5 H s + 22 0.640018 4 H s 52 -0.611095 12 H s + 42 -0.506366 10 C px 31 -0.488939 6 C px + 34 -0.433509 7 H s 8 0.423676 1 C py + + Vector 45 Occ=0.000000D+00 E= 1.123459D+00 + MO Center= -6.0D-01, -6.7D-01, 3.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.188272 2 C py 22 -1.145116 4 H s + 31 -0.917870 6 C px 45 -0.849100 10 C s + 6 0.770818 1 C s 7 -0.721319 1 C px + 34 -0.707605 7 H s 21 0.669028 4 H s + 35 0.630646 7 H s 3 0.610962 1 C px + + Vector 46 Occ=0.000000D+00 E= 1.145838D+00 + MO Center= 5.5D-01, 7.2D-01, -5.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.768634 2 C py 47 1.591185 10 C py + 50 -1.010260 11 H s 31 -0.908767 6 C px + 52 -0.867518 12 H s 37 0.850321 8 H s + 43 -0.650876 10 C py 36 -0.553902 8 H s + 45 -0.540994 10 C s 49 0.518737 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.174135D+00 + MO Center= 4.3D-01, -4.7D-01, -7.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.402324 2 C py 45 -1.543934 10 C s + 7 0.910088 1 C px 30 0.797639 6 C s + 47 0.780877 10 C py 16 0.749431 2 C px + 15 0.714093 2 C s 37 -0.644616 8 H s + 13 -0.597239 2 C py 36 0.581501 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.449631D+00 + MO Center= -3.3D-02, 5.3D-01, -7.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.445421 10 C s 41 -1.284885 10 C s + 17 -1.024277 2 C py 11 -0.901537 2 C s + 15 0.793633 2 C s 52 -0.709021 12 H s + 30 0.658443 6 C s 16 -0.626635 2 C px + 2 -0.610208 1 C s 50 -0.540033 11 H s + + Vector 49 Occ=0.000000D+00 E= 1.492180D+00 + MO Center= 1.2D-02, 8.2D-01, -3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.824689 2 C px 46 -2.802692 10 C px + 30 -1.903989 6 C s 6 1.416046 1 C s + 50 -0.905029 11 H s 12 -0.747659 2 C px + 51 0.718988 12 H s 49 -0.666290 11 H s + 8 0.658338 1 C py 45 0.582856 10 C s + + Vector 50 Occ=0.000000D+00 E= 1.772456D+00 + MO Center= 2.6D-02, 1.5D-01, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -2.944945 10 C s 6 2.814876 1 C s + 30 1.899787 6 C s 17 1.617664 2 C py + 2 -1.197903 1 C s 41 1.111286 10 C s + 26 -1.072585 6 C s 47 1.063804 10 C py + 16 0.693654 2 C px 15 0.648519 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.849354D+00 + MO Center= 4.7D-01, 6.5D-02, 9.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.997367 2 C s 30 -3.362202 6 C s + 45 -2.836478 10 C s 11 -1.631473 2 C s + 26 1.202737 6 C s 16 1.025925 2 C px + 47 0.857103 10 C py 32 -0.814618 6 C py + 41 0.662395 10 C s 17 0.576306 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.049505D+00 + MO Center= -3.5D-01, -6.1D-01, 6.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.389488 1 C s 30 -2.760188 6 C s + 16 2.214915 2 C px 15 -1.981026 2 C s + 2 -1.605562 1 C s 26 1.216118 6 C s + 45 0.889887 10 C s 7 0.822226 1 C px + 11 0.740866 2 C s 46 -0.597247 10 C px center of mass -------------- - x = 0.02345903 y = 0.00555557 z = 0.03746018 + x = 0.02346055 y = 0.00555674 z = 0.03745644 moments of inertia (a.u.) ------------------ - 194.408219504753 -8.656243461305 14.153555131925 - -8.656243461305 212.266623194802 15.699160859453 - 14.153555131925 15.699160859453 376.648364409266 + 194.408723351713 -8.656503549414 14.152642271688 + -8.656503549414 212.266183142807 15.698710068259 + 14.152642271688 15.698710068259 376.648931955133 Multipole analysis of the density --------------------------------- @@ -51234,19 +83585,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.054400 -0.303354 -0.303354 0.552308 - 1 0 1 0 -0.189048 0.408702 0.408702 -1.006451 - 1 0 0 1 -0.018661 -0.478553 -0.478553 0.938445 + 1 1 0 0 -0.054387 -0.303367 -0.303367 0.552346 + 1 0 1 0 -0.188937 0.408742 0.408742 -1.006422 + 1 0 0 1 -0.018642 -0.478496 -0.478496 0.938349 - 2 2 0 0 -19.014494 -73.984306 -73.984306 128.954119 - 2 1 1 0 0.376922 -2.876098 -2.876098 6.129118 - 2 1 0 1 0.105652 4.438012 4.438012 -8.770373 - 2 0 2 0 -19.861886 -67.354484 -67.354484 114.847082 - 2 0 1 1 -0.427065 4.780689 4.780689 -9.988443 - 2 0 0 2 -20.590511 -17.203274 -17.203274 13.816037 + 2 2 0 0 -19.014366 -73.984129 -73.984129 128.953892 + 2 1 1 0 0.376922 -2.876191 -2.876191 6.129304 + 2 1 0 1 0.105720 4.437769 4.437769 -8.769817 + 2 0 2 0 -19.861649 -67.354502 -67.354502 114.847354 + 2 0 1 1 -0.427194 4.780512 4.780512 -9.988217 + 2 0 0 2 -20.590508 -17.203224 -17.203224 13.815941 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -51267,28 +83679,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.406438 -1.300123 0.298225 0.002554 -0.003672 -0.004414 - 2 C 0.017903 0.211496 0.201860 0.005112 -0.009145 -0.011015 - 3 H -2.791409 -2.284036 -1.499798 -0.004020 -0.002915 -0.001248 - 4 H -3.974340 -0.030038 0.677315 0.006928 -0.000453 -0.001314 - 5 H -2.324393 -2.755331 1.765894 0.000492 -0.000321 -0.002241 - 6 C 2.342502 -1.356460 -0.054086 0.003662 -0.005727 0.010586 - 7 H 2.447006 -2.829722 1.451213 0.003897 0.005076 0.027261 - 8 H 4.092492 -0.255021 0.064556 0.003342 -0.001951 0.002642 - 9 H 1.784942 -1.575310 -2.108094 -0.034740 0.041428 -0.012025 - 10 C 0.173454 2.667794 -0.252093 0.003209 -0.008633 -0.015107 - 11 H -1.460563 3.849044 -0.073143 0.007457 -0.009429 0.007656 - 12 H 2.014047 3.537720 -0.502930 0.002109 -0.004259 -0.000781 + 1 C -2.406437 -1.300126 0.298209 0.002553 -0.003672 -0.004415 + 2 C 0.017902 0.211497 0.201833 0.005111 -0.009149 -0.011017 + 3 H -2.791413 -2.284051 -1.499806 -0.004019 -0.002914 -0.001247 + 4 H -3.974332 -0.030038 0.677309 0.006928 -0.000453 -0.001313 + 5 H -2.324376 -2.755323 1.765895 0.000492 -0.000321 -0.002240 + 6 C 2.342504 -1.356464 -0.054077 0.003663 -0.005728 0.010585 + 7 H 2.446996 -2.829701 1.451246 0.003897 0.005077 0.027261 + 8 H 4.092484 -0.255020 0.064546 0.003341 -0.001951 0.002642 + 9 H 1.784925 -1.575314 -2.108087 -0.034740 0.041429 -0.012023 + 10 C 0.173460 2.667806 -0.252079 0.003209 -0.008628 -0.015106 + 11 H -1.460563 3.849034 -0.073154 0.007457 -0.009430 0.007656 + 12 H 2.014052 3.537712 -0.502916 0.002109 -0.004260 -0.000782 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.33953403663801 + neb: final energy -156.33953230829968 neb: running bead 4 NWChem DFT Module @@ -51298,6 +83710,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -51314,9 +83736,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -51345,7 +83767,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -51357,315 +83779,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 350.4 - Time prior to 1st pass: 350.4 + Time after variat. SCF: 61.2 + Time prior to 1st pass: 61.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.864D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2765318544 -2.77D+02 5.94D-04 5.64D-04 351.4 - d= 0,ls=0.0,diis 2 -156.2766539672 -1.22D-04 1.81D-04 2.60D-05 351.7 - d= 0,ls=0.0,diis 3 -156.2766541171 -1.50D-07 8.94D-05 3.05D-05 352.0 - d= 0,ls=0.0,diis 4 -156.2766580496 -3.93D-06 1.72D-05 5.81D-07 352.3 - d= 0,ls=0.0,diis 5 -156.2766581233 -7.37D-08 7.23D-06 1.24D-07 352.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2766581390 -1.57D-08 2.33D-06 1.63D-08 352.8 - d= 0,ls=0.0,diis 7 -156.2766581413 -2.31D-09 6.78D-07 3.03D-10 353.1 + d= 0,ls=0.0,diis 1 -156.2765280931 -2.77D+02 5.93D-04 5.64D-04 61.2 + d= 0,ls=0.0,diis 2 -156.2766501602 -1.22D-04 1.78D-04 2.58D-05 61.3 + d= 0,ls=0.0,diis 3 -156.2766503935 -2.33D-07 8.73D-05 2.98D-05 61.3 + d= 0,ls=0.0,diis 4 -156.2766542139 -3.82D-06 1.64D-05 4.85D-07 61.3 + d= 0,ls=0.0,diis 5 -156.2766542833 -6.95D-08 5.92D-06 6.23D-08 61.4 - Total DFT energy = -156.276658141309 - One electron energy = -447.309539651226 - Coulomb energy = 194.877329724701 - Exchange-Corr. energy = -24.555075952935 - Nuclear repulsion energy = 120.710627738150 + Total DFT energy = -156.276654283317 + One electron energy = -447.309565078867 + Coulomb energy = 194.877204159564 + Exchange-Corr. energy = -24.555070730438 + Nuclear repulsion energy = 120.710777366423 - Numeric. integr. density = 32.000031244417 + Numeric. integr. density = 32.000031245962 - Total iterative time = 2.7s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008677D+01 + Vector 1 Occ=2.000000D+00 E=-1.013765D+01 + MO Center= 2.6D-02, 8.3D-02, 9.4D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985806 2 C s 11 0.112660 2 C s + 15 -0.101542 2 C s 45 0.032600 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012986D+01 + MO Center= 1.3D+00, -7.3D-01, 5.4D-02, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985578 6 C s 26 0.110420 6 C s + 30 -0.083908 6 C s + + Vector 3 Occ=2.000000D+00 E=-1.011927D+01 + MO Center= -1.3D+00, -7.1D-01, 1.6D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985803 1 C s 2 0.112474 1 C s + 6 -0.094452 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008674D+01 MO Center= 1.1D-01, 1.4D+00, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985479 10 C s + 40 0.985479 10 C s 41 0.107176 10 C s + 45 -0.082602 10 C s 15 0.025150 2 C s - Vector 5 Occ=2.000000D+00 E=-8.281769D-01 - MO Center= 1.5D-01, -2.9D-02, -3.1D-02, r^2= 1.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.281862D-01 + MO Center= 1.5D-01, -3.0D-02, -3.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.391305 2 C s 30 0.231418 6 C s - 6 0.188736 1 C s 10 -0.168420 2 C s - 11 0.165158 2 C s 45 0.154614 10 C s + 15 0.391314 2 C s 30 0.231423 6 C s + 6 0.188741 1 C s 10 -0.168421 2 C s + 11 0.165159 2 C s 45 0.154588 10 C s + 25 -0.105867 6 C s 26 0.104711 6 C s + 41 0.102381 10 C s 40 -0.093054 10 C s - Vector 6 Occ=2.000000D+00 E=-6.981821D-01 + Vector 6 Occ=2.000000D+00 E=-6.981903D-01 MO Center= -6.7D-01, -5.2D-01, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.564095 1 C s 30 -0.267262 6 C s - 1 -0.184730 1 C s 2 0.174869 1 C s + 6 0.564094 1 C s 30 -0.267295 6 C s + 1 -0.184728 1 C s 2 0.174868 1 C s + 12 -0.149631 2 C px 45 -0.120252 10 C s + 21 0.110576 4 H s 19 0.105413 3 H s + 23 0.105797 5 H s 25 0.090589 6 C s - Vector 7 Occ=2.000000D+00 E=-6.706265D-01 + Vector 7 Occ=2.000000D+00 E=-6.706263D-01 MO Center= 4.3D-01, 4.0D-01, -1.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.414410 10 C s 30 0.403605 6 C s - 13 -0.201979 2 C py 41 -0.168488 10 C s - 40 0.162851 10 C s + 45 -0.414406 10 C s 30 0.403576 6 C s + 13 -0.201994 2 C py 41 -0.168493 10 C s + 40 0.162856 10 C s 25 -0.134795 6 C s + 26 0.131467 6 C s 49 -0.105790 11 H s + 34 0.087342 7 H s 51 -0.086076 12 H s - Vector 8 Occ=2.000000D+00 E=-5.227106D-01 - MO Center= 4.0D-01, 5.2D-02, 6.7D-02, r^2= 3.6D+00 + Vector 8 Occ=2.000000D+00 E=-5.227124D-01 + MO Center= 4.0D-01, 5.1D-02, 6.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468339 2 C s 30 -0.284701 6 C s - 45 -0.268760 10 C s 6 -0.179063 1 C s - 27 -0.175279 6 C px 43 -0.161189 10 C py + 15 0.468328 2 C s 30 -0.284717 6 C s + 45 -0.268752 10 C s 6 -0.179064 1 C s + 27 -0.175289 6 C px 43 -0.161154 10 C py + 3 0.137335 1 C px 36 -0.126604 8 H s + 10 -0.114664 2 C s 34 -0.108554 7 H s - Vector 9 Occ=2.000000D+00 E=-4.703272D-01 + Vector 9 Occ=2.000000D+00 E=-4.703332D-01 MO Center= 1.2D-01, -2.2D-01, -1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.175235 10 C px 29 -0.172920 6 C pz - 12 0.163982 2 C px + 42 0.175195 10 C px 29 -0.172938 6 C pz + 12 0.163977 2 C px 4 -0.148879 1 C py + 34 -0.142357 7 H s 33 -0.134346 6 C pz + 16 0.133122 2 C px 28 0.130129 6 C py + 19 0.122901 3 H s 15 -0.120981 2 C s - Vector 10 Occ=2.000000D+00 E=-4.469093D-01 - MO Center= 6.8D-03, 1.7D-01, 6.7D-02, r^2= 3.4D+00 + Vector 10 Occ=2.000000D+00 E=-4.469104D-01 + MO Center= 6.7D-03, 1.7D-01, 6.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222415 10 C py 13 0.217139 2 C py - 27 0.190057 6 C px 45 -0.190464 10 C s - 17 0.172967 2 C py 3 -0.169421 1 C px + 43 -0.222409 10 C py 13 0.217120 2 C py + 27 0.190041 6 C px 45 -0.190503 10 C s + 17 0.172963 2 C py 3 -0.169416 1 C px + 4 0.145207 1 C py 21 0.141102 4 H s + 36 0.139784 8 H s 31 0.122246 6 C px - Vector 11 Occ=2.000000D+00 E=-4.289332D-01 + Vector 11 Occ=2.000000D+00 E=-4.289381D-01 MO Center= -4.3D-01, -8.0D-02, 3.9D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.247528 1 C pz 9 0.190872 1 C pz - 42 0.185201 10 C px 23 0.157656 5 H s + 5 0.247529 1 C pz 9 0.190876 1 C pz + 42 0.185197 10 C px 23 0.157664 5 H s + 49 -0.137576 11 H s 24 0.134532 5 H s + 46 0.126561 10 C px 14 0.121570 2 C pz + 39 -0.121946 9 H s 19 -0.117729 3 H s - Vector 12 Occ=2.000000D+00 E=-3.897919D-01 + Vector 12 Occ=2.000000D+00 E=-3.897995D-01 MO Center= -5.0D-01, -3.7D-01, -7.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.228598 1 C pz 9 0.185765 1 C pz - 19 -0.185474 3 H s 29 -0.175330 6 C pz - 20 -0.173595 3 H s 43 0.172234 10 C py - 4 0.162313 1 C py 33 -0.155460 6 C pz + 5 0.228601 1 C pz 9 0.185765 1 C pz + 19 -0.185476 3 H s 29 -0.175330 6 C pz + 20 -0.173594 3 H s 43 0.172239 10 C py + 4 0.162323 1 C py 33 -0.155460 6 C pz + 13 -0.146229 2 C py 21 0.145868 4 H s - Vector 13 Occ=2.000000D+00 E=-3.733220D-01 + Vector 13 Occ=2.000000D+00 E=-3.733226D-01 MO Center= -2.9D-01, 4.1D-02, 1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.245918 1 C py 42 0.227171 10 C px - 8 0.196065 1 C py 23 -0.175665 5 H s - 24 -0.170339 5 H s 51 0.164683 12 H s - 46 0.160569 10 C px 52 0.159369 12 H s + 4 0.245893 1 C py 42 0.227181 10 C px + 8 0.196050 1 C py 23 -0.175654 5 H s + 24 -0.170328 5 H s 51 0.164686 12 H s + 46 0.160574 10 C px 52 0.159369 12 H s + 21 0.148545 4 H s 22 0.132819 4 H s - Vector 14 Occ=2.000000D+00 E=-3.524730D-01 + Vector 14 Occ=2.000000D+00 E=-3.524777D-01 MO Center= 3.3D-01, -2.4D-01, 1.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.255499 1 C px 37 0.204668 8 H s - 7 0.199245 1 C px 12 -0.196794 2 C px - 27 0.197738 6 C px 36 0.181190 8 H s - 31 0.152822 6 C px 28 0.150363 6 C py + 3 0.255488 1 C px 37 0.204662 8 H s + 7 0.199235 1 C px 12 -0.196781 2 C px + 27 0.197730 6 C px 36 0.181188 8 H s + 31 0.152818 6 C px 28 0.150373 6 C py + 13 -0.147365 2 C py 52 0.131702 12 H s - Vector 15 Occ=2.000000D+00 E=-3.251762D-01 + Vector 15 Occ=2.000000D+00 E=-3.251777D-01 MO Center= 3.3D-01, -1.4D-01, -3.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.245961 6 C py 12 0.211845 2 C px - 32 0.193137 6 C py 39 -0.181587 9 H s - 16 0.164935 2 C px 14 0.163274 2 C pz + 28 0.245971 6 C py 12 0.211842 2 C px + 32 0.193150 6 C py 39 -0.181588 9 H s + 16 0.164930 2 C px 14 0.163276 2 C pz + 35 -0.140513 7 H s 18 0.139291 2 C pz + 27 -0.138077 6 C px 50 0.130639 11 H s - Vector 16 Occ=2.000000D+00 E=-2.068322D-01 + Vector 16 Occ=2.000000D+00 E=-2.068306D-01 MO Center= 3.3D-01, 4.7D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.385881 10 C pz 44 0.338170 10 C pz - 18 0.277738 2 C pz 33 -0.232929 6 C pz - 14 0.229057 2 C pz 39 0.204557 9 H s - 29 -0.192964 6 C pz + 48 0.385870 10 C pz 44 0.338161 10 C pz + 18 0.277760 2 C pz 33 -0.232934 6 C pz + 14 0.229072 2 C pz 39 0.204552 9 H s + 29 -0.192966 6 C pz 32 -0.131390 6 C py + 28 -0.128487 6 C py 30 0.120755 6 C s - Vector 17 Occ=0.000000D+00 E= 3.359484D-02 + Vector 17 Occ=0.000000D+00 E= 3.359929D-02 MO Center= -2.9D-02, 4.1D-01, -1.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.694886 2 C pz 48 -0.573494 10 C pz - 20 0.456279 3 H s 39 0.436873 9 H s - 14 0.381241 2 C pz 44 -0.289429 10 C pz - 45 0.190242 10 C s 6 -0.185855 1 C s - 9 0.159858 1 C pz + 18 0.694890 2 C pz 48 -0.573547 10 C pz + 20 0.456257 3 H s 39 0.436678 9 H s + 14 0.381241 2 C pz 44 -0.289455 10 C pz + 45 0.190265 10 C s 6 -0.185795 1 C s + 9 0.159867 1 C pz 37 -0.128003 8 H s - Vector 18 Occ=0.000000D+00 E= 5.094482D-02 + Vector 18 Occ=0.000000D+00 E= 5.093506D-02 MO Center= 8.6D-01, -7.1D-01, -5.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.065134 9 H s 30 -0.950781 6 C s - 35 0.493417 7 H s 33 0.470375 6 C pz - 32 0.318851 6 C py 6 -0.316542 1 C s - 24 0.246333 5 H s 45 -0.233045 10 C s - 20 0.224710 3 H s 15 -0.222123 2 C s + 39 1.065244 9 H s 30 -0.950768 6 C s + 35 0.493385 7 H s 33 0.470367 6 C pz + 32 0.318841 6 C py 6 -0.316567 1 C s + 24 0.246290 5 H s 45 -0.232978 10 C s + 20 0.224818 3 H s 15 -0.222101 2 C s - Vector 19 Occ=0.000000D+00 E= 1.337935D-01 + Vector 19 Occ=0.000000D+00 E= 1.337926D-01 MO Center= -1.2D-01, 7.9D-02, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.380279 1 C s 22 -0.927598 4 H s - 37 -0.844176 8 H s 52 -0.717599 12 H s - 24 -0.637566 5 H s 45 0.630604 10 C s - 31 0.512420 6 C px 47 0.500519 10 C py - 30 0.465671 6 C s 50 -0.454975 11 H s + 6 1.380387 1 C s 22 -0.927643 4 H s + 37 -0.844199 8 H s 52 -0.717507 12 H s + 24 -0.637646 5 H s 45 0.630489 10 C s + 31 0.512427 6 C px 47 0.500475 10 C py + 30 0.465686 6 C s 50 -0.454900 11 H s - Vector 20 Occ=0.000000D+00 E= 1.614200D-01 + Vector 20 Occ=0.000000D+00 E= 1.614152D-01 MO Center= 5.1D-01, -8.8D-01, 4.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.148271 7 H s 24 0.923018 5 H s - 37 -0.775926 8 H s 33 -0.728115 6 C pz - 32 0.707506 6 C py 8 0.649923 1 C py - 39 -0.532960 9 H s 9 -0.347990 1 C pz - 22 -0.315802 4 H s 50 0.310509 11 H s + 35 1.148182 7 H s 24 0.923326 5 H s + 37 -0.775844 8 H s 33 -0.728103 6 C pz + 32 0.707506 6 C py 8 0.650081 1 C py + 39 -0.532996 9 H s 9 -0.348094 1 C pz + 22 -0.316118 4 H s 50 0.310139 11 H s - Vector 21 Occ=0.000000D+00 E= 1.686705D-01 + Vector 21 Occ=0.000000D+00 E= 1.686697D-01 MO Center= -6.5D-01, 3.5D-01, 1.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.007460 4 H s 50 0.891849 11 H s - 52 -0.834713 12 H s 7 0.800978 1 C px - 24 -0.783666 5 H s 46 0.747117 10 C px - 8 -0.450987 1 C py 31 0.349659 6 C px - 16 0.299013 2 C px 30 -0.245013 6 C s + 22 1.007369 4 H s 50 0.891906 11 H s + 52 -0.834704 12 H s 7 0.801054 1 C px + 24 -0.783413 5 H s 46 0.747116 10 C px + 8 -0.450790 1 C py 31 0.349742 6 C px + 16 0.299113 2 C px 30 -0.245047 6 C s - Vector 22 Occ=0.000000D+00 E= 1.793072D-01 + Vector 22 Occ=0.000000D+00 E= 1.793033D-01 MO Center= -2.6D-01, -7.0D-01, -1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.702176 1 C s 20 -1.142983 3 H s - 30 -0.925465 6 C s 35 0.829139 7 H s - 24 -0.733543 5 H s 37 0.607007 8 H s - 45 -0.533531 10 C s 52 0.507687 12 H s - 33 -0.449624 6 C pz 22 -0.435376 4 H s + 6 1.702057 1 C s 20 -1.143004 3 H s + 30 -0.925555 6 C s 35 0.829214 7 H s + 24 -0.733377 5 H s 37 0.607146 8 H s + 45 -0.533376 10 C s 52 0.507701 12 H s + 33 -0.449687 6 C pz 22 -0.435354 4 H s - Vector 23 Occ=0.000000D+00 E= 2.006451D-01 + Vector 23 Occ=0.000000D+00 E= 2.006481D-01 MO Center= 7.6D-01, 4.2D-01, 6.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.524764 6 C s 45 -1.396583 10 C s - 37 -1.014153 8 H s 50 0.926690 11 H s - 52 0.882231 12 H s 35 -0.766799 7 H s - 15 -0.543254 2 C s 20 -0.494779 3 H s - 17 0.455965 2 C py 33 0.438313 6 C pz + 30 1.524760 6 C s 45 -1.396119 10 C s + 37 -1.014032 8 H s 50 0.926397 11 H s + 52 0.882058 12 H s 35 -0.766837 7 H s + 15 -0.543658 2 C s 20 -0.495489 3 H s + 17 0.455999 2 C py 33 0.438357 6 C pz - Vector 24 Occ=0.000000D+00 E= 2.086614D-01 - MO Center= -1.0D+00, -3.7D-01, -1.3D-01, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.086605D-01 + MO Center= -1.0D+00, -3.6D-01, -1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.288491 3 H s 9 1.165561 1 C pz - 45 -1.075283 10 C s 22 -0.832346 4 H s - 24 -0.805660 5 H s 50 0.602657 11 H s - 52 0.530787 12 H s 15 0.445012 2 C s - 18 -0.419232 2 C pz 39 -0.362847 9 H s + 20 1.288185 3 H s 9 1.165358 1 C pz + 45 -1.076072 10 C s 22 -0.832238 4 H s + 24 -0.805629 5 H s 50 0.603131 11 H s + 52 0.531336 12 H s 15 0.444712 2 C s + 18 -0.419193 2 C pz 39 -0.362813 9 H s - Vector 25 Occ=0.000000D+00 E= 2.400700D-01 + Vector 25 Occ=0.000000D+00 E= 2.400698D-01 MO Center= -9.9D-02, 2.8D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.063429 11 H s 22 -0.931949 4 H s - 32 -0.826894 6 C py 37 0.817393 8 H s - 8 0.793380 1 C py 24 0.783249 5 H s - 35 -0.736296 7 H s 46 0.734134 10 C px - 52 -0.699906 12 H s 30 -0.595732 6 C s + 50 1.063479 11 H s 22 -0.931966 4 H s + 32 -0.826884 6 C py 37 0.817372 8 H s + 8 0.793447 1 C py 24 0.783142 5 H s + 35 -0.736280 7 H s 46 0.734123 10 C px + 52 -0.699893 12 H s 30 -0.595721 6 C s - Vector 26 Occ=0.000000D+00 E= 2.551596D-01 + Vector 26 Occ=0.000000D+00 E= 2.551518D-01 MO Center= -2.9D-01, -3.7D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.857104 2 C s 6 -1.238257 1 C s - 7 -1.027394 1 C px 31 1.015873 6 C px - 30 -0.832193 6 C s 45 -0.732998 10 C s - 17 -0.688738 2 C py 8 -0.677067 1 C py - 50 0.392673 11 H s 37 -0.379595 8 H s + 15 2.857009 2 C s 6 -1.238159 1 C s + 7 -1.027392 1 C px 31 1.015880 6 C px + 30 -0.832220 6 C s 45 -0.733069 10 C s + 17 -0.688764 2 C py 8 -0.676984 1 C py + 50 0.392856 11 H s 37 -0.379556 8 H s - Vector 27 Occ=0.000000D+00 E= 3.453921D-01 + Vector 27 Occ=0.000000D+00 E= 3.453908D-01 MO Center= 3.4D-01, 1.7D-01, -2.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.361254 2 C px 30 -1.454595 6 C s - 46 -1.432280 10 C px 52 1.156027 12 H s - 31 1.121087 6 C px 6 1.041389 1 C s - 50 -1.022063 11 H s 32 -1.008741 6 C py - 7 0.851311 1 C px 8 0.838280 1 C py + 16 2.361202 2 C px 30 -1.454530 6 C s + 46 -1.432382 10 C px 52 1.156125 12 H s + 31 1.121046 6 C px 6 1.041371 1 C s + 50 -1.022177 11 H s 32 -1.008693 6 C py + 7 0.851298 1 C px 8 0.838265 1 C py - Vector 28 Occ=0.000000D+00 E= 4.143613D-01 + Vector 28 Occ=0.000000D+00 E= 4.143686D-01 MO Center= 1.3D-01, 1.1D+00, -1.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.971779 2 C py 45 -2.866356 10 C s - 47 2.613315 10 C py 15 2.157326 2 C s - 31 -0.944014 6 C px 7 0.783959 1 C px - 37 0.658510 8 H s 48 -0.635893 10 C pz - 18 -0.627688 2 C pz 22 0.481277 4 H s + 17 2.971797 2 C py 45 -2.866420 10 C s + 47 2.613391 10 C py 15 2.157470 2 C s + 31 -0.943960 6 C px 7 0.783963 1 C px + 37 0.658500 8 H s 48 -0.635825 10 C pz + 18 -0.627630 2 C pz 22 0.481283 4 H s - Vector 29 Occ=0.000000D+00 E= 6.485227D-01 + Vector 29 Occ=0.000000D+00 E= 6.485188D-01 MO Center= -9.2D-02, -6.0D-01, 8.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.631490 6 C px 8 0.602964 1 C py - 27 -0.479176 6 C px 3 0.398583 1 C px - 7 -0.396116 1 C px 21 -0.364779 4 H s - 4 -0.340582 1 C py 43 0.341836 10 C py - 23 0.308341 5 H s 36 -0.306676 8 H s + 31 0.631512 6 C px 8 0.602943 1 C py + 27 -0.479191 6 C px 3 0.398640 1 C px + 7 -0.396190 1 C px 21 -0.364774 4 H s + 4 -0.340556 1 C py 43 0.341786 10 C py + 23 0.308314 5 H s 36 -0.306678 8 H s + + Vector 30 Occ=0.000000D+00 E= 6.750494D-01 + MO Center= -6.9D-01, -2.6D-01, -3.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.788742 1 C px 46 -0.599000 10 C px + 17 0.578292 2 C py 8 0.575087 1 C py + 3 -0.533946 1 C px 32 -0.516611 6 C py + 9 -0.479588 1 C pz 15 -0.447009 2 C s + 6 0.418473 1 C s 4 -0.416135 1 C py + + Vector 31 Occ=0.000000D+00 E= 7.205804D-01 + MO Center= 6.4D-02, -1.6D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.745751 2 C py 7 0.721741 1 C px + 31 -0.596439 6 C px 15 -0.582280 2 C s + 9 0.463563 1 C pz 28 -0.449976 6 C py + 32 0.422818 6 C py 44 -0.400654 10 C pz + 3 -0.393753 1 C px 27 0.378325 6 C px + + Vector 32 Occ=0.000000D+00 E= 7.371799D-01 + MO Center= 2.3D-01, -3.5D-01, 7.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.718845 6 C px 9 0.651822 1 C pz + 32 -0.464954 6 C py 14 -0.451844 2 C pz + 17 -0.423507 2 C py 28 0.408250 6 C py + 27 -0.404677 6 C px 5 -0.400305 1 C pz + 39 0.386971 9 H s 18 0.351301 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.879737D-01 + MO Center= 4.0D-01, 7.2D-01, -4.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.974692 10 C pz 18 -0.780032 2 C pz + 44 -0.750255 10 C pz 17 -0.602773 2 C py + 38 0.498570 9 H s 14 0.438309 2 C pz + 39 -0.430713 9 H s 46 -0.402745 10 C px + 33 0.386714 6 C pz 32 -0.327453 6 C py + + Vector 34 Occ=0.000000D+00 E= 7.916790D-01 + MO Center= 1.4D-01, -1.2D-02, -7.7D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.170384 2 C py 8 -0.762838 1 C py + 45 -0.688519 10 C s 9 -0.639010 1 C pz + 44 -0.536513 10 C pz 46 0.475257 10 C px + 30 0.395433 6 C s 33 -0.387785 6 C pz + 6 0.351492 1 C s 4 0.348392 1 C py + + Vector 35 Occ=0.000000D+00 E= 8.079715D-01 + MO Center= 8.1D-01, -2.3D-01, 2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.152906 6 C pz 39 0.816917 9 H s + 29 -0.758240 6 C pz 9 -0.544423 1 C pz + 31 0.530812 6 C px 45 0.486743 10 C s + 17 -0.407590 2 C py 34 -0.332934 7 H s + 18 0.311644 2 C pz 43 -0.293923 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.495794D-01 + MO Center= -1.2D-01, 3.8D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.230906 2 C px 31 0.745179 6 C px + 12 -0.633456 2 C px 7 0.612573 1 C px + 49 0.543231 11 H s 30 -0.439394 6 C s + 17 -0.420373 2 C py 47 -0.375744 10 C py + 32 -0.365802 6 C py 13 0.347209 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.649534D-01 + MO Center= 3.4D-04, 5.1D-01, 1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.815587 2 C px 7 0.606051 1 C px + 47 0.601705 10 C py 51 -0.554183 12 H s + 8 0.491111 1 C py 13 -0.476495 2 C py + 43 -0.431957 10 C py 12 -0.420914 2 C px + 18 -0.405480 2 C pz 39 -0.400830 9 H s + + Vector 38 Occ=0.000000D+00 E= 9.144211D-01 + MO Center= -1.4D-01, -5.0D-01, -4.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.240030 2 C py 9 1.102761 1 C pz + 33 0.977463 6 C pz 8 -0.939103 1 C py + 18 -0.942239 2 C pz 45 -0.942850 10 C s + 16 -0.774226 2 C px 24 -0.763744 5 H s + 35 -0.697569 7 H s 30 0.673110 6 C s + + Vector 39 Occ=0.000000D+00 E= 9.720820D-01 + MO Center= 8.3D-01, -1.5D-01, -1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.226137 6 C py 16 1.176668 2 C px + 37 1.026728 8 H s 17 0.969913 2 C py + 6 0.901091 1 C s 45 -0.832693 10 C s + 46 -0.826884 10 C px 52 0.667543 12 H s + 35 -0.651544 7 H s 39 -0.618118 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.888666D-01 + MO Center= -6.2D-01, -4.8D-01, -1.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.330829 1 C py 20 0.915812 3 H s + 22 -0.855644 4 H s 16 0.690529 2 C px + 17 -0.690413 2 C py 30 -0.664022 6 C s + 4 -0.644216 1 C py 9 0.582735 1 C pz + 19 -0.555379 3 H s 7 -0.540829 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.015093D+00 + MO Center= 3.4D-01, -5.2D-01, 3.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.994080 7 H s 32 0.753918 6 C py + 18 -0.747124 2 C pz 34 -0.726091 7 H s + 16 -0.592412 2 C px 9 0.475730 1 C pz + 6 -0.456701 1 C s 50 0.451495 11 H s + 37 -0.443928 8 H s 46 0.420818 10 C px + + Vector 42 Occ=0.000000D+00 E= 1.058351D+00 + MO Center= -5.5D-01, -2.5D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.287925 10 C px 24 1.121117 5 H s + 50 0.942984 11 H s 52 -0.820345 12 H s + 20 -0.721123 3 H s 35 -0.632661 7 H s + 23 -0.626122 5 H s 42 -0.616382 10 C px + 8 0.531664 1 C py 19 0.520997 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.072452D+00 + MO Center= -2.3D-01, 4.1D-01, -3.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.117359 10 C px 52 -1.093513 12 H s + 20 0.906053 3 H s 50 0.902768 11 H s + 19 -0.630671 3 H s 42 -0.628828 10 C px + 39 -0.561127 9 H s 51 0.489066 12 H s + 37 0.445496 8 H s 49 -0.408144 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.091238D+00 + MO Center= -9.9D-01, -3.1D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.921031 4 H s 46 -0.915413 10 C px + 22 -0.740035 4 H s 23 -0.580028 5 H s + 32 0.541926 6 C py 16 -0.481612 2 C px + 8 -0.470006 1 C py 52 0.459813 12 H s + 42 0.448764 10 C px 24 0.426157 5 H s + + Vector 45 Occ=0.000000D+00 E= 1.125912D+00 + MO Center= -2.2D-01, -8.6D-01, 3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.256587 6 C px 17 1.150040 2 C py + 22 -0.955597 4 H s 7 -0.763057 1 C px + 45 -0.712095 10 C s 34 -0.706098 7 H s + 37 0.706833 8 H s 35 0.688871 7 H s + 6 0.660803 1 C s 16 -0.616948 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.138154D+00 + MO Center= 6.1D-01, 5.5D-01, -1.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.336218 10 C py 17 0.950281 2 C py + 50 -0.948336 11 H s 37 0.847315 8 H s + 52 -0.798026 12 H s 36 -0.735370 8 H s + 32 0.703690 6 C py 43 -0.621362 10 C py + 31 -0.602884 6 C px 16 -0.596489 2 C px + + Vector 47 Occ=0.000000D+00 E= 1.172296D+00 + MO Center= 4.5D-01, -1.5D-01, 9.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.936951 2 C py 45 -1.763052 10 C s + 47 1.082122 10 C py 15 0.906244 2 C s + 16 0.881892 2 C px 6 0.843851 1 C s + 7 0.699848 1 C px 13 -0.702354 2 C py + 32 -0.646104 6 C py 30 0.630846 6 C s + + Vector 48 Occ=0.000000D+00 E= 1.470475D+00 + MO Center= -1.2D-01, 4.5D-01, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.513880 2 C px 45 -1.766245 10 C s + 46 -1.754463 10 C px 30 -1.581562 6 C s + 41 0.864843 10 C s 52 0.830576 12 H s + 17 0.755338 2 C py 11 0.747209 2 C s + 15 -0.641465 2 C s 2 0.633066 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.503837D+00 + MO Center= 6.1D-04, 9.1D-01, -1.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.705825 2 C px 45 2.346491 10 C s + 46 -2.001446 10 C px 6 1.517135 1 C s + 30 -1.407876 6 C s 41 -1.173400 10 C s + 50 -1.046567 11 H s 17 -1.027414 2 C py + 51 0.547785 12 H s 12 -0.523189 2 C px + + Vector 50 Occ=0.000000D+00 E= 1.729370D+00 + MO Center= 7.2D-01, -3.3D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.532692 6 C s 6 2.005128 1 C s + 15 -1.900615 2 C s 26 -1.681373 6 C s + 17 1.044459 2 C py 45 -1.011350 10 C s + 2 -0.785606 1 C s 32 0.728241 6 C py + 37 -0.673452 8 H s 41 0.547408 10 C s + + Vector 51 Occ=0.000000D+00 E= 1.837552D+00 + MO Center= -6.8D-02, 1.2D-01, 9.0D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.436585 2 C s 45 -3.369513 10 C s + 6 2.613684 1 C s 30 -2.280329 6 C s + 16 1.962740 2 C px 11 -1.230567 2 C s + 17 1.223779 2 C py 47 1.140552 10 C py + 2 -1.122710 1 C s 41 1.003528 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.081650D+00 + MO Center= -3.6D-01, -3.8D-01, -4.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.998075 1 C s 15 -3.700985 2 C s + 45 1.660939 10 C s 2 -1.445757 1 C s + 11 1.359228 2 C s 16 1.274612 2 C px + 30 -1.146913 6 C s 26 0.813869 6 C s + 7 0.785594 1 C px 47 -0.713946 10 C py center of mass -------------- - x = 0.04787660 y = -0.03147948 z = 0.03148879 + x = 0.04788032 y = -0.03148220 z = 0.03147649 moments of inertia (a.u.) ------------------ - 193.116150725472 -11.184261384280 8.971951718235 - -11.184261384280 214.376825133885 26.424474355537 - 8.971951718235 26.424474355537 372.483435209983 + 193.116470209596 -11.184238801017 8.971357342068 + -11.184238801017 214.375535053006 26.423305519263 + 8.971357342068 26.423305519263 372.483768954981 Multipole analysis of the density --------------------------------- @@ -51674,19 +84352,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.112342 -0.643663 -0.643663 1.174984 - 1 0 1 0 -0.216228 0.867329 0.867329 -1.950887 - 1 0 0 1 0.044245 -0.370961 -0.370961 0.786167 + 1 1 0 0 -0.112368 -0.643723 -0.643723 1.175079 + 1 0 1 0 -0.215976 0.867491 0.867491 -1.950957 + 1 0 0 1 0.044232 -0.370811 -0.370811 0.785854 - 2 2 0 0 -19.189229 -73.692855 -73.692855 128.196482 - 2 1 1 0 0.594808 -3.787929 -3.787929 8.170666 - 2 1 0 1 0.314083 2.902178 2.902178 -5.490273 - 2 0 2 0 -20.397791 -66.292577 -66.292577 112.187362 - 2 0 1 1 -0.659705 7.998311 7.998311 -16.656327 - 2 0 0 2 -20.647420 -18.105629 -18.105629 15.563838 + 2 2 0 0 -19.189138 -73.692574 -73.692574 128.196010 + 2 1 1 0 0.594893 -3.787918 -3.787918 8.170729 + 2 1 0 1 0.314203 2.902015 2.902015 -5.489827 + 2 0 2 0 -20.397277 -66.292481 -66.292481 112.187685 + 2 0 1 1 -0.659981 7.997902 7.997902 -16.655785 + 2 0 0 2 -20.647303 -18.105399 -18.105399 15.563494 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -51707,28 +84446,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.382014 -1.351902 0.306688 0.002826 -0.004958 -0.004348 - 2 C 0.049672 0.158225 0.177284 0.014881 -0.023309 -0.023943 - 3 H -2.829205 -2.252108 -1.514585 -0.003042 -0.001748 -0.000730 - 4 H -3.915883 -0.074424 0.781170 0.007255 -0.000621 -0.001308 - 5 H -2.281543 -2.863073 1.715592 -0.000701 -0.001222 -0.002024 - 6 C 2.381535 -1.374952 0.102479 0.008942 -0.006326 0.039871 - 7 H 2.428117 -2.896790 1.588948 0.004811 0.002643 0.035507 - 8 H 4.126599 -0.273195 0.251211 0.004766 -0.001353 0.003162 - 9 H 1.474809 -1.035254 -2.187141 -0.057575 0.061923 -0.034997 - 10 C 0.202764 2.602448 -0.423002 0.004615 -0.009572 -0.022195 - 11 H -1.401755 3.798164 -0.179070 0.010432 -0.010407 0.011297 - 12 H 2.062107 3.442875 -0.650656 0.002789 -0.005049 -0.000290 + 1 C -2.382009 -1.351903 0.306665 0.002825 -0.004958 -0.004350 + 2 C 0.049674 0.158225 0.177233 0.014882 -0.023312 -0.023949 + 3 H -2.829212 -2.252128 -1.514590 -0.003041 -0.001746 -0.000728 + 4 H -3.915871 -0.074422 0.781159 0.007254 -0.000621 -0.001307 + 5 H -2.281525 -2.863060 1.715597 -0.000702 -0.001223 -0.002023 + 6 C 2.381534 -1.374973 0.102464 0.008937 -0.006326 0.039860 + 7 H 2.428108 -2.896762 1.589001 0.004812 0.002642 0.035507 + 8 H 4.126590 -0.273194 0.251197 0.004768 -0.001351 0.003163 + 9 H 1.474777 -1.035242 -2.187107 -0.057571 0.061922 -0.034988 + 10 C 0.202776 2.602458 -0.422975 0.004616 -0.009573 -0.022192 + 11 H -1.401753 3.798148 -0.179086 0.010431 -0.010406 0.011298 + 12 H 2.062112 3.442868 -0.650638 0.002789 -0.005049 -0.000291 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.27665814130927 + neb: final energy -156.27665428331733 neb: running bead 5 NWChem DFT Module @@ -51738,6 +84477,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -51754,9 +84503,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -51785,7 +84534,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -51797,315 +84546,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 353.8 - Time prior to 1st pass: 353.8 + Time after variat. SCF: 61.6 + Time prior to 1st pass: 61.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.847D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2074937766 -2.76D+02 4.29D-04 3.08D-04 354.3 - d= 0,ls=0.0,diis 2 -156.2075507870 -5.70D-05 1.99D-04 1.16D-05 354.6 - d= 0,ls=0.0,diis 3 -156.2075464643 4.32D-06 1.46D-04 4.27D-05 354.9 - d= 0,ls=0.0,diis 4 -156.2075525765 -6.11D-06 3.77D-05 4.50D-06 355.2 - d= 0,ls=0.0,diis 5 -156.2075532469 -6.70D-07 8.43D-06 6.90D-08 355.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2075532571 -1.02D-08 2.63D-06 1.94D-08 355.7 - d= 0,ls=0.0,diis 7 -156.2075532598 -2.74D-09 3.17D-06 2.46D-09 356.0 + d= 0,ls=0.0,diis 1 -156.2074937074 -2.76D+02 4.24D-04 3.08D-04 61.7 + d= 0,ls=0.0,diis 2 -156.2075509753 -5.73D-05 1.71D-04 9.60D-06 61.7 + d= 0,ls=0.0,diis 3 -156.2075490938 1.88D-06 1.23D-04 2.55D-05 61.7 + d= 0,ls=0.0,diis 4 -156.2075523590 -3.27D-06 4.03D-05 5.07D-06 61.8 + d= 0,ls=0.0,diis 5 -156.2075531181 -7.59D-07 8.91D-06 7.40D-08 61.8 - Total DFT energy = -156.207553259797 - One electron energy = -446.134059667897 - Coulomb energy = 194.249676387660 - Exchange-Corr. energy = -24.522802823027 - Nuclear repulsion energy = 120.199632843466 + Total DFT energy = -156.207553118123 + One electron energy = -446.134015083430 + Coulomb energy = 194.249499249343 + Exchange-Corr. energy = -24.522783515171 + Nuclear repulsion energy = 120.199746231135 - Numeric. integr. density = 31.999985111175 + Numeric. integr. density = 31.999985112821 - Total iterative time = 2.2s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008788D+01 + Vector 1 Occ=2.000000D+00 E=-1.016335D+01 + MO Center= 7.1D-02, 1.8D-02, 2.7D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986682 2 C s 11 0.115242 2 C s + 15 -0.108897 2 C s 45 0.030926 10 C s + + Vector 2 Occ=2.000000D+00 E=-1.012576D+01 + MO Center= -1.2D+00, -7.4D-01, 1.6D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985997 1 C s 2 0.112546 1 C s + 6 -0.094497 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011704D+01 + MO Center= 1.3D+00, -7.5D-01, 1.9D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985469 6 C s 26 0.107957 6 C s + 30 -0.077308 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.008787D+01 MO Center= 1.2D-01, 1.4D+00, -3.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985573 10 C s + 40 0.985573 10 C s 41 0.107294 10 C s + 45 -0.080696 10 C s - Vector 5 Occ=2.000000D+00 E=-8.372368D-01 - MO Center= 1.4D-01, -4.7D-02, -7.7D-02, r^2= 1.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.372426D-01 + MO Center= 1.4D-01, -4.7D-02, -7.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.457009 2 C s 6 0.190402 1 C s - 10 -0.175630 2 C s 11 0.166133 2 C s - 30 0.165120 6 C s + 15 0.457013 2 C s 6 0.190395 1 C s + 10 -0.175629 2 C s 11 0.166129 2 C s + 30 0.165138 6 C s 45 0.138635 10 C s + 26 0.097978 6 C s 41 0.097067 10 C s + 25 -0.094866 6 C s 40 -0.090032 10 C s - Vector 6 Occ=2.000000D+00 E=-7.021374D-01 + Vector 6 Occ=2.000000D+00 E=-7.021411D-01 MO Center= -7.3D-01, -5.0D-01, 9.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.564069 1 C s 30 -0.194807 6 C s - 1 -0.186343 1 C s 2 0.177140 1 C s - 12 -0.150462 2 C px + 6 0.564070 1 C s 30 -0.194850 6 C s + 1 -0.186345 1 C s 2 0.177143 1 C s + 12 -0.150469 2 C px 45 -0.143595 10 C s + 21 0.110287 4 H s 19 0.109432 3 H s + 23 0.108242 5 H s 15 -0.085443 2 C s - Vector 7 Occ=2.000000D+00 E=-6.636566D-01 + Vector 7 Occ=2.000000D+00 E=-6.636593D-01 MO Center= 5.1D-01, 3.0D-01, 2.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.401942 6 C s 45 -0.398533 10 C s - 13 -0.197366 2 C py 41 -0.158601 10 C s - 40 0.154909 10 C s + 30 0.401935 6 C s 45 -0.398535 10 C s + 13 -0.197371 2 C py 41 -0.158610 10 C s + 40 0.154918 10 C s 25 -0.144230 6 C s + 26 0.144339 6 C s 49 -0.103591 11 H s + 34 0.098606 7 H s 12 0.091390 2 C px - Vector 8 Occ=2.000000D+00 E=-5.326746D-01 + Vector 8 Occ=2.000000D+00 E=-5.326833D-01 MO Center= 4.6D-01, 4.3D-02, 6.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.469810 2 C s 30 -0.325882 6 C s - 45 -0.298554 10 C s 6 -0.167339 1 C s + 15 0.469782 2 C s 30 -0.325889 6 C s + 45 -0.298556 10 C s 6 -0.167331 1 C s + 27 -0.145473 6 C px 43 -0.143218 10 C py + 3 0.120904 1 C px 34 -0.119004 7 H s + 36 -0.119374 8 H s 49 -0.108457 11 H s - Vector 9 Occ=2.000000D+00 E=-4.746740D-01 + Vector 9 Occ=2.000000D+00 E=-4.746780D-01 MO Center= -6.8D-02, -2.0D-01, -2.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.178247 2 C px 42 0.169374 10 C px - 16 0.161704 2 C px 3 -0.159754 1 C px + 12 0.178242 2 C px 42 0.169355 10 C px + 16 0.161695 2 C px 3 -0.159772 1 C px + 15 -0.148320 2 C s 6 0.145818 1 C s + 4 -0.143806 1 C py 14 -0.132876 2 C pz + 28 0.129588 6 C py 19 0.128938 3 H s - Vector 10 Occ=2.000000D+00 E=-4.478389D-01 + Vector 10 Occ=2.000000D+00 E=-4.478399D-01 MO Center= -3.0D-02, 5.5D-02, 9.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.199295 2 C py 4 0.194945 1 C py - 27 0.193312 6 C px 43 -0.192832 10 C py - 45 -0.189642 10 C s 17 0.167550 2 C py + 13 0.199279 2 C py 4 0.194957 1 C py + 27 0.193317 6 C px 43 -0.192830 10 C py + 45 -0.189659 10 C s 17 0.167538 2 C py + 8 0.142324 1 C py 3 -0.141311 1 C px + 21 0.141899 4 H s 36 0.136679 8 H s - Vector 11 Occ=2.000000D+00 E=-4.320934D-01 + Vector 11 Occ=2.000000D+00 E=-4.320965D-01 MO Center= -6.0D-01, -3.7D-01, 2.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.292245 1 C pz 9 0.226429 1 C pz - 19 -0.161179 3 H s + 5 0.292248 1 C pz 9 0.226428 1 C pz + 19 -0.161179 3 H s 20 -0.146377 3 H s + 23 0.138858 5 H s 14 0.133059 2 C pz + 42 0.126873 10 C px 28 0.120726 6 C py + 24 0.112376 5 H s 12 0.110351 2 C px - Vector 12 Occ=2.000000D+00 E=-3.801313D-01 + Vector 12 Occ=2.000000D+00 E=-3.801349D-01 MO Center= -4.6D-01, -2.3D-02, 5.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.241399 10 C py 13 -0.238436 2 C py - 4 0.217588 1 C py 8 0.178456 1 C py - 21 0.174903 4 H s 22 0.173862 4 H s - 17 -0.162913 2 C py + 43 0.241415 10 C py 13 -0.238425 2 C py + 4 0.217516 1 C py 8 0.178398 1 C py + 21 0.174863 4 H s 22 0.173825 4 H s + 17 -0.162912 2 C py 47 0.139708 10 C py + 50 0.129917 11 H s 29 -0.126158 6 C pz - Vector 13 Occ=2.000000D+00 E=-3.742215D-01 + Vector 13 Occ=2.000000D+00 E=-3.742252D-01 MO Center= 2.4D-01, 7.7D-02, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.240788 10 C px 46 0.173709 10 C px - 28 -0.165390 6 C py 4 0.159274 1 C py + 42 0.240737 10 C px 46 0.173661 10 C px + 28 -0.165365 6 C py 4 0.159340 1 C py + 36 -0.148050 8 H s 49 -0.146538 11 H s + 51 0.145125 12 H s 34 0.140582 7 H s + 27 -0.139081 6 C px 23 -0.134845 5 H s - Vector 14 Occ=2.000000D+00 E=-3.574979D-01 + Vector 14 Occ=2.000000D+00 E=-3.575034D-01 MO Center= 2.3D-01, -1.3D-01, 5.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.206905 1 C px 28 0.163633 6 C py - 7 0.161729 1 C px 37 0.155419 8 H s - 42 0.152562 10 C px 12 -0.151701 2 C px - 52 0.150183 12 H s + 3 0.206848 1 C px 28 0.163650 6 C py + 7 0.161679 1 C px 37 0.155358 8 H s + 42 0.152585 10 C px 12 -0.151626 2 C px + 52 0.150191 12 H s 36 0.141459 8 H s + 14 0.140442 2 C pz 39 -0.138844 9 H s - Vector 15 Occ=2.000000D+00 E=-3.436978D-01 + Vector 15 Occ=2.000000D+00 E=-3.436993D-01 MO Center= 8.4D-02, -1.5D-01, -1.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.225327 2 C px 39 -0.195881 9 H s - 27 -0.182680 6 C px 14 0.179910 2 C pz - 16 0.164409 2 C px 5 -0.160848 1 C pz - 20 0.161061 3 H s 18 0.157113 2 C pz - 28 0.156967 6 C py + 12 0.225360 2 C px 39 -0.195848 9 H s + 27 -0.182715 6 C px 14 0.179876 2 C pz + 16 0.164432 2 C px 5 -0.160814 1 C pz + 20 0.161057 3 H s 18 0.157075 2 C pz + 28 0.156944 6 C py 19 0.148712 3 H s - Vector 16 Occ=2.000000D+00 E=-1.623400D-01 + Vector 16 Occ=2.000000D+00 E=-1.623431D-01 MO Center= 6.4D-01, 2.9D-01, -2.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.446079 10 C pz 33 -0.385215 6 C pz - 44 0.341251 10 C pz 29 -0.264242 6 C pz - 32 -0.201898 6 C py 28 -0.182761 6 C py - 39 0.156939 9 H s + 48 0.446053 10 C pz 33 -0.385231 6 C pz + 44 0.341235 10 C pz 29 -0.264257 6 C pz + 32 -0.201923 6 C py 28 -0.182779 6 C py + 39 0.156916 9 H s 18 0.140682 2 C pz + 30 0.140662 6 C s 15 -0.110141 2 C s - Vector 17 Occ=0.000000D+00 E=-2.392399D-02 + Vector 17 Occ=0.000000D+00 E=-2.393799D-02 MO Center= 7.4D-01, -2.1D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.809009 9 H s 30 -0.506625 6 C s - 33 0.439445 6 C pz 48 0.318189 10 C pz - 29 0.277759 6 C pz 45 -0.278717 10 C s - 38 0.246842 9 H s 44 0.210024 10 C pz - 35 0.201424 7 H s 32 0.186593 6 C py + 39 0.808864 9 H s 30 -0.506663 6 C s + 33 0.439406 6 C pz 48 0.318315 10 C pz + 29 0.277749 6 C pz 45 -0.278739 10 C s + 38 0.246827 9 H s 44 0.210096 10 C pz + 35 0.201450 7 H s 32 0.186586 6 C py - Vector 18 Occ=0.000000D+00 E= 3.365073D-02 + Vector 18 Occ=0.000000D+00 E= 3.366610D-02 MO Center= 5.3D-02, 5.1D-02, -4.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.786006 2 C pz 39 0.773339 9 H s - 20 0.503015 3 H s 48 -0.402355 10 C pz - 14 0.396006 2 C pz 15 -0.397144 2 C s - 6 -0.191159 1 C s 44 -0.191026 10 C pz - 17 0.179126 2 C py 9 0.175246 1 C pz + 18 0.786038 2 C pz 39 0.773628 9 H s + 20 0.503090 3 H s 48 -0.402307 10 C pz + 14 0.395988 2 C pz 15 -0.397337 2 C s + 6 -0.191209 1 C s 44 -0.190985 10 C pz + 17 0.179132 2 C py 9 0.175282 1 C pz - Vector 19 Occ=0.000000D+00 E= 1.284726D-01 + Vector 19 Occ=0.000000D+00 E= 1.284714D-01 MO Center= -3.3D-01, -2.3D-01, 2.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.447950 1 C s 24 -0.876806 5 H s - 22 -0.856133 4 H s 37 -0.669807 8 H s - 52 -0.643102 12 H s 30 0.604248 6 C s - 45 0.589888 10 C s 20 -0.486077 3 H s - 35 -0.475462 7 H s 47 0.476397 10 C py + 6 1.447885 1 C s 24 -0.876855 5 H s + 22 -0.856050 4 H s 37 -0.669887 8 H s + 52 -0.643059 12 H s 30 0.604333 6 C s + 45 0.589803 10 C s 20 -0.486036 3 H s + 35 -0.475539 7 H s 47 0.476362 10 C py - Vector 20 Occ=0.000000D+00 E= 1.618774D-01 + Vector 20 Occ=0.000000D+00 E= 1.618718D-01 MO Center= -5.8D-01, -7.9D-01, 5.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.123267 5 H s 22 1.055315 4 H s - 8 -0.932251 1 C py 35 -0.828119 7 H s - 32 -0.598236 6 C py 37 0.580793 8 H s - 33 0.396841 6 C pz 9 0.323685 1 C pz - 7 0.319740 1 C px 4 -0.254008 1 C py + 24 -1.122946 5 H s 22 1.054939 4 H s + 8 -0.932175 1 C py 35 -0.828645 7 H s + 32 -0.598490 6 C py 37 0.581271 8 H s + 33 0.397082 6 C pz 9 0.323672 1 C pz + 7 0.319208 1 C px 4 -0.253994 1 C py - Vector 21 Occ=0.000000D+00 E= 1.664534D-01 + Vector 21 Occ=0.000000D+00 E= 1.664524D-01 MO Center= 1.2D-01, 3.4D-01, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.917610 11 H s 52 -0.848326 12 H s - 7 0.787167 1 C px 46 0.744662 10 C px - 35 0.723782 7 H s 37 -0.612373 8 H s - 22 0.538205 4 H s 15 -0.474982 2 C s - 16 0.431819 2 C px 6 0.427943 1 C s + 50 0.917728 11 H s 52 -0.848173 12 H s + 7 0.787423 1 C px 46 0.744627 10 C px + 35 0.723329 7 H s 37 -0.611939 8 H s + 22 0.538990 4 H s 15 -0.474920 2 C s + 16 0.431840 2 C px 6 0.427991 1 C s - Vector 22 Occ=0.000000D+00 E= 1.783669D-01 + Vector 22 Occ=0.000000D+00 E= 1.783631D-01 MO Center= -2.7D-01, -4.8D-01, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.780570 1 C s 20 -1.186817 3 H s - 30 -0.849695 6 C s 37 0.670693 8 H s - 45 -0.660519 10 C s 35 0.637488 7 H s - 52 0.622230 12 H s 24 -0.604973 5 H s - 15 -0.526937 2 C s 22 -0.499508 4 H s + 6 1.780573 1 C s 20 -1.186751 3 H s + 30 -0.849931 6 C s 37 0.670943 8 H s + 45 -0.660227 10 C s 35 0.637543 7 H s + 52 0.622163 12 H s 24 -0.605029 5 H s + 15 -0.526914 2 C s 22 -0.499594 4 H s - Vector 23 Occ=0.000000D+00 E= 2.031065D-01 + Vector 23 Occ=0.000000D+00 E= 2.031033D-01 MO Center= 2.0D-01, -6.1D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.621050 6 C s 20 -1.004440 3 H s - 37 -0.889231 8 H s 35 -0.882126 7 H s - 9 -0.872868 1 C pz 15 -0.742210 2 C s - 24 0.591360 5 H s 45 -0.588122 10 C s - 22 0.525463 4 H s 50 0.465889 11 H s + 30 1.620991 6 C s 20 -1.004477 3 H s + 37 -0.889116 8 H s 35 -0.882071 7 H s + 9 -0.872823 1 C pz 15 -0.742490 2 C s + 24 0.591237 5 H s 45 -0.588436 10 C s + 22 0.525294 4 H s 50 0.466096 11 H s - Vector 24 Occ=0.000000D+00 E= 2.073076D-01 + Vector 24 Occ=0.000000D+00 E= 2.073120D-01 MO Center= -3.6D-01, 5.7D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.691401 10 C s 50 -1.003097 11 H s - 52 -0.917536 12 H s 20 -0.902753 3 H s - 9 -0.814224 1 C pz 22 0.692850 4 H s - 30 -0.642161 6 C s 24 0.503672 5 H s - 37 0.446049 8 H s 18 0.376708 2 C pz + 45 1.691454 10 C s 50 -1.003065 11 H s + 52 -0.917622 12 H s 20 -0.902796 3 H s + 9 -0.814278 1 C pz 22 0.692916 4 H s + 30 -0.641819 6 C s 24 0.503760 5 H s + 37 0.445860 8 H s 18 0.376742 2 C pz - Vector 25 Occ=0.000000D+00 E= 2.458609D-01 + Vector 25 Occ=0.000000D+00 E= 2.458589D-01 MO Center= -2.3D-01, -3.2D-01, 2.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.736044 2 C s 6 -1.137999 1 C s - 7 -0.948242 1 C px 31 0.900028 6 C px - 45 -0.886726 10 C s 30 -0.733129 6 C s - 8 -0.674178 1 C py 35 0.533690 7 H s - 37 -0.465170 8 H s 50 0.455819 11 H s + 15 2.735600 2 C s 6 -1.137934 1 C s + 7 -0.947838 1 C px 31 0.900183 6 C px + 45 -0.886750 10 C s 30 -0.732698 6 C s + 8 -0.674692 1 C py 35 0.534435 7 H s + 37 -0.466048 8 H s 50 0.454856 11 H s - Vector 26 Occ=0.000000D+00 E= 2.489420D-01 + Vector 26 Occ=0.000000D+00 E= 2.489408D-01 MO Center= 3.2D-01, 3.3D-01, 2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.079113 11 H s 37 0.943010 8 H s - 52 -0.932017 12 H s 46 0.904585 10 C px - 35 -0.865370 7 H s 32 -0.857071 6 C py - 24 0.758767 5 H s 22 -0.710810 4 H s - 8 0.586381 1 C py 30 -0.470409 6 C s + 50 1.079606 11 H s 37 0.942499 8 H s + 52 -0.932005 12 H s 46 0.904880 10 C px + 35 -0.864789 7 H s 32 -0.856990 6 C py + 24 0.758830 5 H s 22 -0.710588 4 H s + 8 0.585799 1 C py 30 -0.471153 6 C s - Vector 27 Occ=0.000000D+00 E= 3.540798D-01 + Vector 27 Occ=0.000000D+00 E= 3.540779D-01 MO Center= 4.4D-01, 4.7D-02, 5.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.357832 2 C px 30 -1.432744 6 C s - 15 1.391422 2 C s 32 -1.250633 6 C py - 46 -1.252301 10 C px 31 1.005745 6 C px - 50 -0.947417 11 H s 6 0.933834 1 C s - 52 0.938254 12 H s 7 0.891477 1 C px + 16 2.357843 2 C px 30 -1.432713 6 C s + 15 1.391161 2 C s 32 -1.250559 6 C py + 46 -1.252432 10 C px 31 1.005761 6 C px + 50 -0.947552 11 H s 6 0.933815 1 C s + 52 0.938374 12 H s 7 0.891460 1 C px - Vector 28 Occ=0.000000D+00 E= 4.058872D-01 + Vector 28 Occ=0.000000D+00 E= 4.058940D-01 MO Center= 2.5D-01, 7.6D-01, -1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.744488 2 C py 45 -2.267938 10 C s - 47 2.260648 10 C py 31 -1.324064 6 C px - 15 1.292361 2 C s 30 0.836031 6 C s - 37 0.794221 8 H s 18 -0.685347 2 C pz - 7 0.658367 1 C px 52 -0.567006 12 H s + 17 2.744547 2 C py 45 -2.268044 10 C s + 47 2.260797 10 C py 31 -1.323909 6 C px + 15 1.292648 2 C s 30 0.835882 6 C s + 37 0.794178 8 H s 18 -0.685272 2 C pz + 7 0.658412 1 C px 52 -0.566951 12 H s - Vector 29 Occ=0.000000D+00 E= 6.477494D-01 + Vector 29 Occ=0.000000D+00 E= 6.477456D-01 MO Center= -2.2D-01, -4.4D-01, 7.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.599237 1 C py 31 0.514931 6 C px - 7 -0.444709 1 C px 27 -0.440658 6 C px - 43 0.391116 10 C py 4 -0.381778 1 C py - 21 -0.383063 4 H s 47 -0.381785 10 C py - 3 0.363187 1 C px 23 0.320727 5 H s + 8 0.599182 1 C py 31 0.514978 6 C px + 7 -0.444802 1 C px 27 -0.440687 6 C px + 43 0.391080 10 C py 4 -0.381746 1 C py + 21 -0.383060 4 H s 47 -0.381769 10 C py + 3 0.363255 1 C px 23 0.320687 5 H s + + Vector 30 Occ=0.000000D+00 E= 6.695923D-01 + MO Center= -4.4D-01, -2.9D-01, -8.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.680904 1 C px 32 -0.668936 6 C py + 46 -0.666571 10 C px 9 -0.614116 1 C pz + 3 -0.473087 1 C px 8 0.474718 1 C py + 16 0.442425 2 C px 39 0.406117 9 H s + 28 0.402855 6 C py 5 0.366979 1 C pz + + Vector 31 Occ=0.000000D+00 E= 7.046541D-01 + MO Center= -3.6D-01, -3.3D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.881037 1 C px 15 -0.790007 2 C s + 31 -0.586625 6 C px 8 0.536415 1 C py + 3 -0.531976 1 C px 17 0.466736 2 C py + 9 0.443632 1 C pz 27 0.378223 6 C px + 4 -0.347371 1 C py 44 -0.339326 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.373822D-01 + MO Center= 2.3D-01, -2.4D-01, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.772291 9 H s 31 0.740041 6 C px + 9 0.617566 1 C pz 14 -0.530791 2 C pz + 18 0.492819 2 C pz 47 0.410507 10 C py + 5 -0.393319 1 C pz 27 -0.391495 6 C px + 15 0.372817 2 C s 43 -0.348144 10 C py + + Vector 33 Occ=0.000000D+00 E= 7.759514D-01 + MO Center= 7.4D-01, -3.1D-01, 1.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.766129 6 C pz 39 0.752300 9 H s + 29 -0.665526 6 C pz 9 -0.629878 1 C pz + 38 -0.424913 9 H s 32 0.403205 6 C py + 28 -0.397059 6 C py 51 -0.337283 12 H s + 18 0.312301 2 C pz 19 -0.276104 3 H s + + Vector 34 Occ=0.000000D+00 E= 7.910183D-01 + MO Center= 1.8D-01, 7.0D-01, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.886267 10 C pz 48 -0.825145 10 C pz + 9 0.480456 1 C pz 17 -0.373753 2 C py + 8 0.346667 1 C py 36 0.263515 8 H s + 32 0.253536 6 C py 29 -0.241828 6 C pz + 19 0.219466 3 H s 5 -0.216325 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.040566D-01 + MO Center= 6.7D-01, 1.7D-01, -2.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.882719 2 C pz 33 -0.821005 6 C pz + 17 0.753821 2 C py 48 -0.703142 10 C pz + 29 0.551351 6 C pz 14 -0.502896 2 C pz + 44 0.423634 10 C pz 15 -0.414392 2 C s + 9 -0.387378 1 C pz 43 0.366978 10 C py + + Vector 36 Occ=0.000000D+00 E= 8.303636D-01 + MO Center= 3.4D-01, 4.3D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.897974 2 C px 17 -0.757842 2 C py + 31 0.727753 6 C px 47 -0.670863 10 C py + 49 0.532130 11 H s 13 0.499319 2 C py + 33 0.478169 6 C pz 12 -0.464875 2 C px + 34 -0.386529 7 H s 51 0.330972 12 H s + + Vector 37 Occ=0.000000D+00 E= 8.498442D-01 + MO Center= -2.6D-01, 4.0D-02, 3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.147747 2 C px 7 0.776892 1 C px + 18 -0.668947 2 C pz 47 0.660229 10 C py + 8 0.584332 1 C py 12 -0.577255 2 C px + 17 0.461908 2 C py 39 -0.404620 9 H s + 14 0.398896 2 C pz 43 -0.393276 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.246534D-01 + MO Center= -6.5D-02, -3.9D-01, -1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.037058 2 C px 9 -0.935608 1 C pz + 17 -0.862113 2 C py 8 0.799495 1 C py + 45 0.741226 10 C s 39 -0.733012 9 H s + 24 0.720486 5 H s 30 -0.664586 6 C s + 18 0.605816 2 C pz 46 -0.597029 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.557257D-01 + MO Center= -3.1D-01, -2.4D-01, -1.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.653482 2 C py 8 -1.361095 1 C py + 45 -1.116488 10 C s 22 0.868965 4 H s + 30 0.796877 6 C s 7 0.759945 1 C px + 24 -0.682818 5 H s 4 0.643886 1 C py + 18 -0.563743 2 C pz 39 -0.565103 9 H s + + Vector 40 Occ=0.000000D+00 E= 1.000209D+00 + MO Center= 1.9D-01, -1.9D-01, -4.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.142755 2 C px 32 -1.019153 6 C py + 37 0.894484 8 H s 20 0.845060 3 H s + 9 0.761290 1 C pz 46 -0.756343 10 C px + 52 0.746499 12 H s 8 0.739439 1 C py + 35 -0.689625 7 H s 6 0.674815 1 C s + + Vector 41 Occ=0.000000D+00 E= 1.035389D+00 + MO Center= 5.7D-03, -4.9D-01, 1.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.096511 6 C py 35 1.005857 7 H s + 20 0.884926 3 H s 16 -0.871087 2 C px + 46 0.842388 10 C px 6 -0.724893 1 C s + 50 0.658415 11 H s 9 0.616029 1 C pz + 37 -0.607921 8 H s 17 -0.584386 2 C py + + Vector 42 Occ=0.000000D+00 E= 1.065179D+00 + MO Center= -4.7D-01, -3.4D-01, 2.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.243200 10 C px 24 1.101117 5 H s + 50 0.916280 11 H s 23 -0.714922 5 H s + 52 -0.699623 12 H s 35 -0.660568 7 H s + 20 -0.585603 3 H s 42 -0.550196 10 C px + 32 -0.467172 6 C py 8 0.463616 1 C py + + Vector 43 Occ=0.000000D+00 E= 1.075775D+00 + MO Center= -2.6D-01, 3.2D-01, -1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.023811 10 C px 52 -1.008987 12 H s + 50 0.854628 11 H s 20 0.692036 3 H s + 22 -0.682542 4 H s 32 -0.607432 6 C py + 42 -0.594353 10 C px 37 0.566466 8 H s + 51 0.511037 12 H s 31 -0.493220 6 C px + + Vector 44 Occ=0.000000D+00 E= 1.090395D+00 + MO Center= -1.1D+00, -2.3D-01, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.998600 10 C px 21 0.949516 4 H s + 22 -0.794352 4 H s 17 0.572754 2 C py + 23 -0.571607 5 H s 52 0.512060 12 H s + 8 -0.487368 1 C py 32 0.461981 6 C py + 42 0.442355 10 C px 45 -0.419792 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.130254D+00 + MO Center= 1.3D+00, 3.3D-01, 3.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.241590 10 C py 17 1.215330 2 C py + 37 1.052518 8 H s 31 -1.034987 6 C px + 16 -0.946809 2 C px 36 -0.814960 8 H s + 52 -0.807270 12 H s 32 0.764798 6 C py + 50 -0.692741 11 H s 35 0.676313 7 H s + + Vector 46 Occ=0.000000D+00 E= 1.135778D+00 + MO Center= -4.6D-01, -3.5D-01, 2.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.948918 1 C px 16 0.921870 2 C px + 22 0.849147 4 H s 47 0.758593 10 C py + 24 0.749627 5 H s 31 0.651037 6 C px + 50 -0.642931 11 H s 17 0.612350 2 C py + 9 -0.593211 1 C pz 15 0.504971 2 C s + + Vector 47 Occ=0.000000D+00 E= 1.218739D+00 + MO Center= 4.8D-01, -2.9D-01, 2.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.134423 2 C py 45 -1.798025 10 C s + 31 -1.098771 6 C px 32 -0.958007 6 C py + 30 0.937630 6 C s 47 0.938626 10 C py + 18 -0.790171 2 C pz 46 0.786747 10 C px + 6 0.706278 1 C s 13 -0.674564 2 C py + + Vector 48 Occ=0.000000D+00 E= 1.483519D+00 + MO Center= -8.9D-02, 3.2D-01, -2.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.469334 2 C px 46 -2.109638 10 C px + 30 -1.724210 6 C s 6 1.261390 1 C s + 32 -0.866196 6 C py 45 -0.812751 10 C s + 17 0.771096 2 C py 12 -0.684348 2 C px + 8 0.671345 1 C py 7 0.644461 1 C px + + Vector 49 Occ=0.000000D+00 E= 1.521688D+00 + MO Center= 1.5D-01, 5.7D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.589501 10 C s 6 1.604166 1 C s + 41 -1.360522 10 C s 16 1.161763 2 C px + 26 -0.791030 6 C s 50 -0.792021 11 H s + 17 -0.783480 2 C py 46 -0.727411 10 C px + 2 -0.643490 1 C s 30 0.526275 6 C s + + Vector 50 Occ=0.000000D+00 E= 1.653977D+00 + MO Center= 9.3D-01, -9.2D-02, 1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.637215 6 C s 45 -2.342160 10 C s + 26 -1.637482 6 C s 17 1.500163 2 C py + 41 1.010455 10 C s 16 -0.827550 2 C px + 15 -0.737143 2 C s 6 0.644561 1 C s + 31 -0.633454 6 C px 37 -0.614821 8 H s + + Vector 51 Occ=0.000000D+00 E= 1.868386D+00 + MO Center= -4.2D-01, -2.4D-01, 2.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.089810 1 C s 16 2.633090 2 C px + 45 -2.623467 10 C s 30 -2.428084 6 C s + 15 2.017186 2 C s 2 -1.591928 1 C s + 17 1.285727 2 C py 47 0.933540 10 C py + 46 -0.862048 10 C px 41 0.781611 10 C s + + Vector 52 Occ=0.000000D+00 E= 2.142617D+00 + MO Center= -1.8D-01, -1.8D-01, -1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.222939 2 C s 6 -2.977336 1 C s + 45 -2.058283 10 C s 11 -1.889031 2 C s + 2 1.095568 1 C s 30 -1.099521 6 C s + 47 0.810319 10 C py 7 -0.653295 1 C px + 18 -0.603304 2 C pz 38 -0.586876 9 H s center of mass -------------- - x = 0.08698819 y = -0.07910519 z = 0.02405693 + x = 0.08699669 y = -0.07911247 z = 0.02403526 moments of inertia (a.u.) ------------------ - 195.577812828121 -11.809849812698 0.281250856981 - -11.809849812698 220.855087758083 37.833620963917 - 0.281250856981 37.833620963917 373.091609223850 + 195.578313794372 -11.809538241394 0.280848414208 + -11.809538241394 220.854046569765 37.832090138278 + 0.280848414208 37.832090138278 373.093249623365 Multipole analysis of the density --------------------------------- @@ -52114,19 +85119,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.280447 -1.226410 -1.226410 2.172374 - 1 0 1 0 -0.247191 1.459103 1.459103 -3.165397 - 1 0 0 1 -0.012156 -0.304401 -0.304401 0.596647 + 1 1 0 0 -0.280786 -1.226688 -1.226688 2.172591 + 1 0 1 0 -0.246541 1.459521 1.459521 -3.165583 + 1 0 0 1 -0.012221 -0.304157 -0.304157 0.596094 - 2 2 0 0 -19.578872 -74.333797 -74.333797 129.088722 - 2 1 1 0 0.938455 -3.957355 -3.957355 8.853165 - 2 1 0 1 -0.015421 0.228949 0.228949 -0.473319 - 2 0 2 0 -20.948435 -66.012811 -66.012811 111.077187 - 2 0 1 1 -0.321710 11.510170 11.510170 -23.342050 - 2 0 0 2 -20.483686 -19.338885 -19.338885 18.194083 + 2 2 0 0 -19.579615 -74.334125 -74.334125 129.088634 + 2 1 1 0 0.939046 -3.957009 -3.957009 8.853065 + 2 1 0 1 -0.015329 0.228808 0.228808 -0.472946 + 2 0 2 0 -20.947849 -66.012850 -66.012850 111.077851 + 2 0 1 1 -0.322193 11.509562 11.509562 -23.341317 + 2 0 0 2 -20.483389 -19.338428 -19.338428 18.193468 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -52147,28 +85213,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.364442 -1.390795 0.298653 0.001523 -0.002242 -0.000352 - 2 C 0.134072 0.034252 0.051393 0.007560 -0.015565 0.002397 - 3 H -2.859518 -2.242133 -1.520116 0.001371 0.001121 -0.000394 - 4 H -3.870841 -0.092342 0.828359 0.002282 -0.001601 -0.001013 - 5 H -2.261008 -2.914484 1.691005 -0.002184 -0.001322 -0.001575 - 6 C 2.452600 -1.410376 0.361298 -0.004029 0.003829 0.019649 - 7 H 2.433383 -2.954858 1.733378 0.001975 0.008168 0.018383 - 8 H 4.164357 -0.288851 0.347703 -0.001709 -0.000192 -0.000323 - 9 H 1.126529 -0.566242 -2.291872 -0.022000 0.030885 -0.033603 - 10 C 0.229204 2.557837 -0.585799 0.003691 -0.010820 -0.015794 - 11 H -1.360677 3.750055 -0.227898 0.010416 -0.006314 0.012405 - 12 H 2.091543 3.397950 -0.717186 0.001105 -0.005946 0.000220 + 1 C -2.364438 -1.390798 0.298625 0.001519 -0.002246 -0.000357 + 2 C 0.134085 0.034238 0.051304 0.007568 -0.015576 0.002385 + 3 H -2.859532 -2.242154 -1.520119 0.001373 0.001125 -0.000390 + 4 H -3.870828 -0.092338 0.828349 0.002278 -0.001598 -0.001011 + 5 H -2.260989 -2.914470 1.691009 -0.002185 -0.001322 -0.001573 + 6 C 2.452609 -1.410409 0.361270 -0.004029 0.003834 0.019648 + 7 H 2.433374 -2.954830 1.733437 0.001974 0.008169 0.018373 + 8 H 4.164353 -0.288849 0.347697 -0.001712 -0.000193 -0.000323 + 9 H 1.126476 -0.566213 -2.291811 -0.021993 0.030877 -0.033585 + 10 C 0.229221 2.557850 -0.585763 0.003691 -0.010812 -0.015799 + 11 H -1.360675 3.750039 -0.227908 0.010412 -0.006310 0.012411 + 12 H 2.091544 3.397947 -0.717171 0.001103 -0.005947 0.000221 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.20755325979738 + neb: final energy -156.20755311812283 neb: running bead 6 NWChem DFT Module @@ -52178,6 +85244,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -52194,9 +85270,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -52225,7 +85301,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -52237,315 +85313,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 356.7 - Time prior to 1st pass: 356.7 + Time after variat. SCF: 62.1 + Time prior to 1st pass: 62.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.865D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2071931208 -2.76D+02 4.27D-04 3.08D-04 357.4 - d= 0,ls=0.0,diis 2 -156.2072499982 -5.69D-05 2.03D-04 1.20D-05 357.7 - d= 0,ls=0.0,diis 3 -156.2072453500 4.65D-06 1.50D-04 4.53D-05 358.0 - d= 0,ls=0.0,diis 4 -156.2072518317 -6.48D-06 3.84D-05 4.69D-06 358.3 - d= 0,ls=0.0,diis 5 -156.2072525315 -7.00D-07 8.53D-06 6.92D-08 358.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2072525418 -1.03D-08 2.70D-06 2.02D-08 358.9 - d= 0,ls=0.0,diis 7 -156.2072525447 -2.86D-09 3.25D-06 2.57D-09 359.2 + d= 0,ls=0.0,diis 1 -156.2071941957 -2.76D+02 4.23D-04 3.09D-04 62.1 + d= 0,ls=0.0,diis 2 -156.2072513574 -5.72D-05 1.74D-04 9.92D-06 62.2 + d= 0,ls=0.0,diis 3 -156.2072493248 2.03D-06 1.26D-04 2.68D-05 62.2 + d= 0,ls=0.0,diis 4 -156.2072527602 -3.44D-06 4.11D-05 5.29D-06 62.2 + d= 0,ls=0.0,diis 5 -156.2072535537 -7.93D-07 9.02D-06 7.38D-08 62.3 - Total DFT energy = -156.207252544672 - One electron energy = -446.123331780190 - Coulomb energy = 194.244097368180 - Exchange-Corr. energy = -24.522760438635 - Nuclear repulsion energy = 120.194742305973 + Total DFT energy = -156.207253553664 + One electron energy = -446.123433906555 + Coulomb energy = 194.244003320740 + Exchange-Corr. energy = -24.522741475960 + Nuclear repulsion energy = 120.194918508110 - Numeric. integr. density = 31.999982857560 + Numeric. integr. density = 31.999982862010 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008806D+01 + Vector 1 Occ=2.000000D+00 E=-1.016356D+01 + MO Center= 1.2D-01, -6.8D-02, 5.2D-02, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986687 2 C s 11 0.115266 2 C s + 15 -0.108982 2 C s 30 0.030915 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012581D+01 + MO Center= -1.2D+00, -7.5D-01, 1.6D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.986023 1 C s 2 0.112547 1 C s + 6 -0.094491 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011671D+01 + MO Center= 1.4D-01, 1.3D+00, -4.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985493 10 C s 41 0.107947 10 C s + 45 -0.077288 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.008805D+01 MO Center= 1.3D+00, -7.3D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985573 6 C s + 25 0.985573 6 C s 26 0.107292 6 C s + 30 -0.080660 6 C s - Vector 5 Occ=2.000000D+00 E=-8.373069D-01 + Vector 5 Occ=2.000000D+00 E=-8.373120D-01 MO Center= 1.3D-01, -3.5D-02, -8.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.457559 2 C s 6 0.190475 1 C s - 10 -0.175688 2 C s 11 0.166148 2 C s - 45 0.164397 10 C s + 15 0.457559 2 C s 6 0.190468 1 C s + 10 -0.175686 2 C s 11 0.166143 2 C s + 45 0.164419 10 C s 30 0.138638 6 C s + 41 0.097898 10 C s 26 0.097039 6 C s + 40 -0.094737 10 C s 25 -0.090028 6 C s - Vector 6 Occ=2.000000D+00 E=-7.021607D-01 + Vector 6 Occ=2.000000D+00 E=-7.021642D-01 MO Center= -7.5D-01, -4.7D-01, 8.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.564046 1 C s 45 -0.193710 10 C s - 1 -0.186362 1 C s 2 0.177169 1 C s + 6 0.564048 1 C s 45 -0.193754 10 C s + 1 -0.186364 1 C s 2 0.177172 1 C s + 12 -0.147526 2 C px 30 -0.144189 6 C s + 23 0.110249 5 H s 19 0.109467 3 H s + 21 0.108307 4 H s 15 -0.085847 2 C s - Vector 7 Occ=2.000000D+00 E=-6.635947D-01 + Vector 7 Occ=2.000000D+00 E=-6.635978D-01 MO Center= 5.8D-01, 1.7D-01, 6.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.402038 10 C s 30 0.398317 6 C s - 13 -0.174458 2 C py 26 0.158429 6 C s - 25 -0.154755 6 C s + 45 -0.402037 10 C s 30 0.398318 6 C s + 13 -0.174442 2 C py 26 0.158437 6 C s + 25 -0.154763 6 C s 40 0.144407 10 C s + 41 -0.144543 10 C s 12 0.117425 2 C px + 34 0.103549 7 H s 49 -0.098725 11 H s - Vector 8 Occ=2.000000D+00 E=-5.327649D-01 - MO Center= 3.5D-01, 2.5D-01, 3.8D-04, r^2= 3.6D+00 + Vector 8 Occ=2.000000D+00 E=-5.327726D-01 + MO Center= 3.5D-01, 2.5D-01, 3.2D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.469739 2 C s 45 -0.326188 10 C s - 30 -0.298907 6 C s 43 -0.176686 10 C py - 6 -0.167175 1 C s + 15 0.469713 2 C s 45 -0.326191 10 C s + 30 -0.298907 6 C s 43 -0.176709 10 C py + 6 -0.167169 1 C s 3 0.118740 1 C px + 49 -0.118955 11 H s 51 -0.119243 12 H s + 27 -0.116318 6 C px 34 -0.108643 7 H s - Vector 9 Occ=2.000000D+00 E=-4.747059D-01 + Vector 9 Occ=2.000000D+00 E=-4.747096D-01 MO Center= -1.2D-01, -1.1D-01, -5.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.182764 1 C px 42 -0.156686 10 C px - 12 -0.153703 2 C px 16 -0.151081 2 C px + 3 0.182773 1 C px 42 -0.156706 10 C px + 12 -0.153697 2 C px 16 -0.151078 2 C px + 15 0.148711 2 C s 6 -0.146019 1 C s + 14 0.146329 2 C pz 19 -0.129031 3 H s + 49 0.118158 11 H s 28 -0.112704 6 C py - Vector 10 Occ=2.000000D+00 E=-4.478381D-01 + Vector 10 Occ=2.000000D+00 E=-4.478392D-01 MO Center= 7.8D-02, -1.4D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.212615 1 C py 27 0.201765 6 C px - 30 0.189405 6 C s 13 0.155358 2 C py - 42 -0.152266 10 C px + 4 0.212603 1 C py 27 0.201769 6 C px + 30 0.189425 6 C s 13 0.155362 2 C py + 42 -0.152280 10 C px 8 0.149969 1 C py + 23 -0.142571 5 H s 51 -0.136615 12 H s + 12 -0.133468 2 C px 43 -0.129774 10 C py - Vector 11 Occ=2.000000D+00 E=-4.321436D-01 + Vector 11 Occ=2.000000D+00 E=-4.321461D-01 MO Center= -5.6D-01, -4.4D-01, 5.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.261295 1 C pz 9 0.203500 1 C pz - 28 0.164412 6 C py 19 -0.160979 3 H s + 5 0.261297 1 C pz 9 0.203500 1 C pz + 28 0.164405 6 C py 19 -0.160978 3 H s + 20 -0.146243 3 H s 21 0.139957 4 H s + 14 0.122760 2 C pz 22 0.113297 4 H s + 13 0.112655 2 C py 32 0.108740 6 C py - Vector 12 Occ=2.000000D+00 E=-3.800221D-01 + Vector 12 Occ=2.000000D+00 E=-3.800256D-01 MO Center= -2.2D-01, -4.7D-01, 1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.182688 1 C pz 43 -0.177357 10 C py - 23 0.176154 5 H s 27 0.176334 6 C px - 24 0.175004 5 H s 28 -0.162543 6 C py - 13 0.155483 2 C py 12 -0.154235 2 C px - 9 0.152124 1 C pz + 5 0.182702 1 C pz 43 -0.177346 10 C py + 23 0.176117 5 H s 27 0.176283 6 C px + 24 0.174968 5 H s 28 -0.162629 6 C py + 13 0.155450 2 C py 12 -0.154235 2 C px + 9 0.152132 1 C pz 4 -0.135752 1 C py - Vector 13 Occ=2.000000D+00 E=-3.741919D-01 + Vector 13 Occ=2.000000D+00 E=-3.741953D-01 MO Center= 2.5D-01, 9.0D-02, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.238347 10 C px 28 -0.196848 6 C py - 4 0.190018 1 C py 46 0.176315 10 C px - 8 0.152323 1 C py + 42 0.238359 10 C px 28 -0.196778 6 C py + 4 0.190104 1 C py 46 0.176321 10 C px + 8 0.152393 1 C py 34 0.148185 7 H s + 51 0.148305 12 H s 36 -0.144802 8 H s + 32 -0.143794 6 C py 49 -0.142445 11 H s - Vector 14 Occ=2.000000D+00 E=-3.576060D-01 + Vector 14 Occ=2.000000D+00 E=-3.576109D-01 MO Center= 7.7D-02, 1.3D-01, -2.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.223945 1 C px 12 -0.216905 2 C px - 42 0.194829 10 C px 7 0.177836 1 C px - 27 0.165285 6 C px 46 0.155402 10 C px - 52 0.154051 12 H s + 3 0.223957 1 C px 12 -0.216903 2 C px + 42 0.194782 10 C px 7 0.177844 1 C px + 27 0.165307 6 C px 46 0.155371 10 C px + 52 0.153998 12 H s 37 0.149960 8 H s + 16 -0.147598 2 C px 39 -0.140552 9 H s - Vector 15 Occ=2.000000D+00 E=-3.439214D-01 + Vector 15 Occ=2.000000D+00 E=-3.439219D-01 MO Center= 2.5D-02, -5.2D-02, -1.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.247438 2 C py 39 -0.195135 9 H s - 17 0.188788 2 C py 43 -0.187244 10 C py - 20 0.161362 3 H s 44 0.160651 10 C pz + 13 0.247442 2 C py 39 -0.195109 9 H s + 17 0.188786 2 C py 43 -0.187268 10 C py + 20 0.161355 3 H s 44 0.160641 10 C pz + 4 -0.149491 1 C py 19 0.148849 3 H s + 29 0.149269 6 C pz 5 -0.136667 1 C pz - Vector 16 Occ=2.000000D+00 E=-1.620084D-01 + Vector 16 Occ=2.000000D+00 E=-1.620139D-01 MO Center= 7.1D-01, 1.7D-01, -1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.427958 10 C pz 33 0.391822 6 C pz - 44 -0.319369 10 C pz 29 0.287537 6 C pz - 32 0.223668 6 C py 28 0.191852 6 C py - 18 0.163441 2 C pz 39 0.154982 9 H s + 48 -0.427978 10 C pz 33 0.391785 6 C pz + 44 -0.319388 10 C pz 29 0.287514 6 C pz + 32 0.223659 6 C py 28 0.191852 6 C py + 18 0.163482 2 C pz 39 0.154974 9 H s + 45 0.139752 10 C s 14 0.124879 2 C pz - Vector 17 Occ=0.000000D+00 E=-2.430874D-02 + Vector 17 Occ=0.000000D+00 E=-2.432029D-02 MO Center= 4.5D-01, 3.0D-01, -7.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.805963 9 H s 45 -0.504381 10 C s - 48 0.446467 10 C pz 33 0.305668 6 C pz - 30 -0.279466 6 C s 44 0.273401 10 C pz - 38 0.246725 9 H s 29 0.218342 6 C pz - 50 0.199991 11 H s 47 0.160947 10 C py + 39 0.805858 9 H s 45 -0.504434 10 C s + 48 0.446428 10 C pz 33 0.305766 6 C pz + 30 -0.279474 6 C s 44 0.273389 10 C pz + 38 0.246715 9 H s 29 0.218394 6 C pz + 50 0.200024 11 H s 47 0.160942 10 C py - Vector 18 Occ=0.000000D+00 E= 3.373894D-02 + Vector 18 Occ=0.000000D+00 E= 3.375196D-02 MO Center= 2.5D-01, -3.0D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.792615 2 C pz 39 0.778200 9 H s - 20 0.503619 3 H s 15 -0.401065 2 C s - 14 0.391063 2 C pz 33 -0.362701 6 C pz - 32 -0.193322 6 C py 6 -0.192071 1 C s - 9 0.180690 1 C pz 30 0.165135 6 C s + 18 0.792640 2 C pz 39 0.778418 9 H s + 20 0.503680 3 H s 15 -0.401216 2 C s + 14 0.391044 2 C pz 33 -0.362687 6 C pz + 32 -0.193304 6 C py 6 -0.192111 1 C s + 9 0.180720 1 C pz 30 0.165075 6 C s - Vector 19 Occ=0.000000D+00 E= 1.284568D-01 + Vector 19 Occ=0.000000D+00 E= 1.284558D-01 MO Center= -3.6D-01, -1.8D-01, 2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.448162 1 C s 22 -0.872930 4 H s - 24 -0.860956 5 H s 52 -0.668914 12 H s - 37 -0.642352 8 H s 45 0.603885 10 C s - 30 0.590129 6 C s 47 0.509260 10 C py - 20 -0.486011 3 H s 50 -0.475641 11 H s + 6 1.448100 1 C s 22 -0.872976 4 H s + 24 -0.860864 5 H s 52 -0.669001 12 H s + 37 -0.642314 8 H s 45 0.603974 10 C s + 30 0.590046 6 C s 47 0.509321 10 C py + 20 -0.485978 3 H s 50 -0.475722 11 H s - Vector 20 Occ=0.000000D+00 E= 1.619478D-01 - MO Center= -1.0D+00, -3.5D-02, 3.3D-01, r^2= 4.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.619422D-01 + MO Center= -1.0D+00, -3.4D-02, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.135860 4 H s 24 -1.052869 5 H s - 50 0.814567 11 H s 8 -0.792135 1 C py - 7 0.647972 1 C px 46 0.620377 10 C px - 52 -0.579281 12 H s 47 -0.341886 10 C py - 35 -0.235256 7 H s 4 -0.216331 1 C py + 22 1.135504 4 H s 24 -1.052447 5 H s + 50 0.815183 11 H s 8 -0.791618 1 C py + 7 0.648232 1 C px 46 0.620878 10 C px + 52 -0.579834 12 H s 47 -0.341859 10 C py + 35 -0.234583 7 H s 4 -0.216192 1 C py - Vector 21 Occ=0.000000D+00 E= 1.664279D-01 + Vector 21 Occ=0.000000D+00 E= 1.664270D-01 MO Center= 3.8D-01, -1.1D-01, 2.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.919273 7 H s 37 -0.843237 8 H s - 50 0.733945 11 H s 8 0.627530 1 C py - 52 -0.615310 12 H s 32 0.572733 6 C py - 46 0.572506 10 C px 24 0.522740 5 H s - 15 -0.482632 2 C s 6 0.447645 1 C s + 35 0.919405 7 H s 37 -0.843103 8 H s + 50 0.733427 11 H s 8 0.628192 1 C py + 52 -0.614825 12 H s 32 0.572829 6 C py + 46 0.572047 10 C px 24 0.523650 5 H s + 15 -0.482533 2 C s 6 0.447641 1 C s - Vector 22 Occ=0.000000D+00 E= 1.783400D-01 + Vector 22 Occ=0.000000D+00 E= 1.783364D-01 MO Center= -4.2D-01, -2.1D-01, -2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.778703 1 C s 20 -1.187791 3 H s - 45 -0.846427 10 C s 52 0.667939 12 H s - 30 -0.661096 6 C s 50 0.640962 11 H s - 37 0.631123 8 H s 22 -0.590941 4 H s - 15 -0.526756 2 C s 24 -0.513445 5 H s + 6 1.778700 1 C s 20 -1.187728 3 H s + 45 -0.846680 10 C s 52 0.668178 12 H s + 30 -0.660777 6 C s 50 0.641050 11 H s + 37 0.631028 8 H s 22 -0.591012 4 H s + 15 -0.526716 2 C s 24 -0.513508 5 H s - Vector 23 Occ=0.000000D+00 E= 2.032963D-01 + Vector 23 Occ=0.000000D+00 E= 2.032924D-01 MO Center= -3.5D-01, 3.3D-01, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.615054 10 C s 20 -1.013328 3 H s - 9 -0.898813 1 C pz 52 -0.885905 12 H s - 50 -0.880255 11 H s 15 -0.739945 2 C s - 22 0.596744 4 H s 30 -0.572811 6 C s - 24 0.531405 5 H s 35 0.456057 7 H s + 45 1.615016 10 C s 20 -1.013319 3 H s + 9 -0.898722 1 C pz 52 -0.885814 12 H s + 50 -0.880202 11 H s 15 -0.740220 2 C s + 22 0.596587 4 H s 30 -0.573231 6 C s + 24 0.531205 5 H s 35 0.456333 7 H s - Vector 24 Occ=0.000000D+00 E= 2.071562D-01 + Vector 24 Occ=0.000000D+00 E= 2.071610D-01 MO Center= 3.7D-01, -6.9D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.698575 6 C s 35 -1.006678 7 H s - 37 -0.921244 8 H s 20 -0.892999 3 H s - 9 -0.826807 1 C pz 24 0.687550 5 H s - 45 -0.656959 10 C s 22 0.498179 4 H s - 52 0.452291 12 H s 16 -0.359797 2 C px + 30 1.698599 6 C s 35 -1.006630 7 H s + 37 -0.921315 8 H s 20 -0.893087 3 H s + 9 -0.826913 1 C pz 24 0.687656 5 H s + 45 -0.656519 10 C s 22 0.498319 4 H s + 52 0.452060 12 H s 16 -0.359878 2 C px - Vector 25 Occ=0.000000D+00 E= 2.458346D-01 + Vector 25 Occ=0.000000D+00 E= 2.458335D-01 MO Center= -3.5D-01, -1.1D-01, 1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.745928 2 C s 6 -1.136099 1 C s - 7 -1.016416 1 C px 30 -0.886338 6 C s - 45 -0.750137 10 C s 47 0.617527 10 C py - 16 -0.605992 2 C px 46 0.567207 10 C px - 8 -0.554008 1 C py 31 0.542541 6 C px + 15 2.745572 2 C s 6 -1.136086 1 C s + 7 -1.016700 1 C px 30 -0.886380 6 C s + 45 -0.749702 10 C s 47 0.617237 10 C py + 16 -0.605969 2 C px 46 0.567993 10 C px + 8 -0.553380 1 C py 31 0.542034 6 C px - Vector 26 Occ=0.000000D+00 E= 2.489981D-01 + Vector 26 Occ=0.000000D+00 E= 2.489961D-01 MO Center= 4.6D-01, 1.0D-01, 2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.067643 7 H s 52 0.958909 12 H s - 37 -0.931546 8 H s 50 -0.879650 11 H s - 46 -0.861686 10 C px 22 0.754910 4 H s - 32 0.732678 6 C py 24 -0.716736 5 H s - 8 -0.664361 1 C py 45 -0.450044 10 C s + 35 1.068193 7 H s 52 0.958394 12 H s + 37 -0.931543 8 H s 50 -0.879050 11 H s + 46 -0.861061 10 C px 22 0.755000 4 H s + 32 0.732643 6 C py 24 -0.716542 5 H s + 8 -0.664855 1 C py 45 -0.450843 10 C s - Vector 27 Occ=0.000000D+00 E= 3.540900D-01 + Vector 27 Occ=0.000000D+00 E= 3.540875D-01 MO Center= 3.4D-01, 2.2D-01, -1.3D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.689274 2 C px 17 1.638478 2 C py - 47 1.511484 10 C py 45 -1.433147 10 C s - 15 1.394056 2 C s 32 -1.367706 6 C py - 7 1.133796 1 C px 35 -0.946344 7 H s - 37 0.937216 8 H s 6 0.932318 1 C s + 16 1.689079 2 C px 17 1.638634 2 C py + 47 1.511468 10 C py 45 -1.433119 10 C s + 15 1.393745 2 C s 32 -1.367698 6 C py + 7 1.133837 1 C px 35 -0.946483 7 H s + 37 0.937370 8 H s 6 0.932316 1 C s - Vector 28 Occ=0.000000D+00 E= 4.057777D-01 + Vector 28 Occ=0.000000D+00 E= 4.057852D-01 MO Center= 8.5D-01, -3.1D-01, 1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.259687 6 C s 31 2.160556 6 C px - 16 2.074719 2 C px 17 -1.857969 2 C py - 15 1.280953 2 C s 47 -1.009604 10 C py - 32 -0.836432 6 C py 45 0.840083 10 C s - 46 -0.820834 10 C px 8 0.811611 1 C py + 30 -2.259875 6 C s 31 2.160643 6 C px + 16 2.074925 2 C px 17 -1.857763 2 C py + 15 1.281354 2 C s 47 -1.009393 10 C py + 32 -0.836567 6 C py 45 0.839882 10 C s + 46 -0.820823 10 C px 8 0.811621 1 C py - Vector 29 Occ=0.000000D+00 E= 6.477504D-01 + Vector 29 Occ=0.000000D+00 E= 6.477468D-01 MO Center= -4.2D-01, -8.9D-02, -2.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.620048 1 C py 4 -0.460895 1 C py - 46 -0.459772 10 C px 31 0.420701 6 C px - 27 -0.394649 6 C px 23 0.384388 5 H s - 42 0.357664 10 C px 9 -0.341261 1 C pz - 21 -0.318898 4 H s 43 0.316671 10 C py + 8 0.620050 1 C py 4 -0.460912 1 C py + 46 -0.459861 10 C px 31 0.420627 6 C px + 27 -0.394590 6 C px 23 0.384382 5 H s + 42 0.357722 10 C px 9 -0.341337 1 C pz + 21 -0.318860 4 H s 43 0.316679 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.695966D-01 + MO Center= -3.8D-01, -3.9D-01, -5.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.900220 1 C px 32 -0.645772 6 C py + 3 -0.611139 1 C px 46 -0.517360 10 C px + 47 0.516300 10 C py 9 -0.496909 1 C pz + 16 0.457244 2 C px 39 0.407382 9 H s + 28 0.356275 6 C py 6 0.322430 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.044689D-01 + MO Center= -4.2D-01, -2.3D-01, 8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.808518 1 C px 15 -0.791230 2 C s + 8 0.668764 1 C py 3 -0.515215 1 C px + 47 -0.514547 10 C py 16 0.487889 2 C px + 9 0.403473 1 C pz 4 -0.379942 1 C py + 43 0.362561 10 C py 44 -0.351801 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.373619D-01 + MO Center= -2.2D-02, 2.1D-01, 8.0D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.870661 10 C py 39 0.771754 9 H s + 9 0.625462 1 C pz 14 -0.477354 2 C pz + 43 -0.462717 10 C py 16 -0.399123 2 C px + 5 -0.380685 1 C pz 15 0.376124 2 C s + 18 0.322624 2 C pz 49 -0.311013 11 H s + + Vector 33 Occ=0.000000D+00 E= 7.759711D-01 + MO Center= 2.2D-01, 6.1D-01, -2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.849247 10 C pz 44 -0.781868 10 C pz + 39 0.746772 9 H s 9 -0.633122 1 C pz + 38 -0.420744 9 H s 18 0.385456 2 C pz + 36 -0.336721 8 H s 31 0.323251 6 C px + 19 -0.273488 3 H s 5 0.253948 1 C pz + + Vector 34 Occ=0.000000D+00 E= 7.911643D-01 + MO Center= 7.8D-01, -3.6D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.704544 6 C pz 33 -0.681699 6 C pz + 9 0.606247 1 C pz 28 0.524401 6 C py + 32 -0.489854 6 C py 16 -0.353787 2 C px + 44 -0.315072 10 C pz 48 0.304487 10 C pz + 5 -0.277586 1 C pz 51 0.263491 12 H s + + Vector 35 Occ=0.000000D+00 E= 8.041410D-01 + MO Center= 6.3D-01, 2.3D-01, -2.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.056046 2 C pz 33 -0.823928 6 C pz + 48 -0.686663 10 C pz 29 0.536387 6 C pz + 9 -0.521969 1 C pz 14 -0.498812 2 C pz + 44 0.491918 10 C pz 16 0.472477 2 C px + 47 -0.454770 10 C py 15 -0.415255 2 C s + + Vector 36 Occ=0.000000D+00 E= 8.301197D-01 + MO Center= 5.7D-01, 3.2D-02, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.993001 2 C py 47 0.917633 10 C py + 18 -0.624903 2 C pz 13 -0.563419 2 C py + 31 -0.558985 6 C px 34 0.532153 7 H s + 49 -0.387930 11 H s 14 0.358567 2 C pz + 43 -0.349479 10 C py 33 -0.335428 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.497011D-01 + MO Center= -5.7D-02, -3.4D-01, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.161611 2 C px 7 0.842386 1 C px + 12 -0.712387 2 C px 18 -0.668402 2 C pz + 31 0.557084 6 C px 8 0.474012 1 C py + 17 0.443293 2 C py 39 -0.407207 9 H s + 27 -0.394944 6 C px 36 -0.361078 8 H s + + Vector 38 Occ=0.000000D+00 E= 9.254467D-01 + MO Center= -2.3D-01, -7.7D-02, -2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.436384 2 C py 8 -1.134791 1 C py + 39 -0.742590 9 H s 30 0.729301 6 C s + 22 0.716964 4 H s 45 -0.656249 10 C s + 38 0.600223 9 H s 7 0.574974 1 C px + 4 0.513895 1 C py 50 0.515924 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.548161D-01 + MO Center= -2.8D-01, -3.2D-01, -8.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.364142 2 C px 8 1.307408 1 C py + 30 -1.123548 6 C s 17 -1.098315 2 C py + 24 0.871805 5 H s 45 0.806998 10 C s + 7 -0.741662 1 C px 46 -0.708152 10 C px + 22 -0.688762 4 H s 39 -0.554487 9 H s + + Vector 40 Occ=0.000000D+00 E= 1.000399D+00 + MO Center= 3.4D-02, 8.0D-02, -1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.227123 10 C px 9 -0.996700 1 C pz + 16 -0.910244 2 C px 52 -0.894980 12 H s + 20 -0.847616 3 H s 37 -0.748260 8 H s + 50 0.685973 11 H s 6 -0.674498 1 C s + 18 0.675358 2 C pz 42 -0.608311 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.035538D+00 + MO Center= -3.2D-01, 8.7D-02, -1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.252853 10 C px 50 1.004580 11 H s + 20 0.883551 3 H s 32 0.837169 6 C py + 16 -0.827385 2 C px 6 -0.727553 1 C s + 17 -0.671760 2 C py 35 0.664557 7 H s + 52 -0.607548 12 H s 19 -0.559978 3 H s + + Vector 42 Occ=0.000000D+00 E= 1.065406D+00 + MO Center= -5.1D-01, -2.6D-01, 1.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.107617 6 C py 22 1.100341 4 H s + 35 0.915317 7 H s 21 -0.715529 4 H s + 37 -0.700709 8 H s 50 -0.665968 11 H s + 46 -0.611454 10 C px 20 -0.582879 3 H s + 17 -0.525451 2 C py 28 -0.513287 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.075603D+00 + MO Center= 2.1D-01, -5.2D-01, 1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.002884 8 H s 35 -0.851550 7 H s + 46 0.780974 10 C px 20 -0.692396 3 H s + 24 0.684269 5 H s 31 -0.650920 6 C px + 32 -0.644728 6 C py 33 0.585012 6 C pz + 52 -0.562270 12 H s 18 -0.550352 2 C pz + + Vector 44 Occ=0.000000D+00 E= 1.090254D+00 + MO Center= -7.9D-01, -8.7D-01, 3.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.951203 5 H s 24 -0.796889 5 H s + 32 -0.766353 6 C py 46 0.643931 10 C px + 31 -0.580130 6 C px 21 -0.570102 4 H s + 37 0.515765 8 H s 17 -0.424676 2 C py + 30 -0.415036 6 C s 8 0.378677 1 C py + + Vector 45 Occ=0.000000D+00 E= 1.130232D+00 + MO Center= 1.0D+00, 7.3D-01, -8.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.467570 2 C py 47 1.299618 10 C py + 52 -1.044520 12 H s 31 -0.968498 6 C px + 37 0.816501 8 H s 51 0.812227 12 H s + 35 0.701453 7 H s 50 -0.669409 11 H s + 32 0.659055 6 C py 16 -0.585829 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.135816D+00 + MO Center= -5.2D-01, -2.4D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.926261 2 C px 24 0.849280 5 H s + 7 0.803905 1 C px 22 0.747817 4 H s + 9 -0.672024 1 C pz 35 -0.635063 7 H s + 17 0.623162 2 C py 32 -0.581292 6 C py + 47 0.548481 10 C py 31 0.529979 6 C px + + Vector 47 Occ=0.000000D+00 E= 1.219162D+00 + MO Center= 1.1D-01, 3.8D-01, -1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.589009 2 C px 17 -1.805667 2 C py + 30 -1.793749 6 C s 46 -1.482108 10 C px + 31 1.250886 6 C px 45 0.944423 10 C s + 6 0.702355 1 C s 18 0.702939 2 C pz + 49 -0.672659 11 H s 51 0.589551 12 H s + + Vector 48 Occ=0.000000D+00 E= 1.483561D+00 + MO Center= 3.3D-01, -4.3D-01, -5.6D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.609407 2 C px 17 2.302639 2 C py + 45 -1.719990 10 C s 32 -1.702081 6 C py + 6 1.260676 1 C s 31 -0.969017 6 C px + 33 0.864734 6 C pz 46 -0.846487 10 C px + 7 0.825578 1 C px 30 -0.815206 6 C s + + Vector 49 Occ=0.000000D+00 E= 1.521739D+00 + MO Center= 6.4D-01, -3.0D-01, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.581314 6 C s 6 1.604642 1 C s + 26 -1.358431 6 C s 18 -1.055836 2 C pz + 17 1.034022 2 C py 41 -0.797455 10 C s + 35 -0.788801 7 H s 2 -0.642991 1 C s + 45 0.541570 10 C s 31 -0.494937 6 C px + + Vector 50 Occ=0.000000D+00 E= 1.653646D+00 + MO Center= 4.8D-01, 7.2D-01, -8.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.629592 10 C s 30 -2.358343 6 C s + 41 -1.634096 10 C s 17 -1.544549 2 C py + 26 1.016989 6 C s 16 0.890805 2 C px + 15 -0.723436 2 C s 6 0.636890 1 C s + 47 -0.614106 10 C py 52 -0.612692 12 H s + + Vector 51 Occ=0.000000D+00 E= 1.868715D+00 + MO Center= -3.7D-01, -3.5D-01, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.100178 1 C s 30 -2.614667 6 C s + 16 2.557751 2 C px 45 -2.430771 10 C s + 15 2.006214 2 C s 2 -1.594615 1 C s + 17 1.431459 2 C py 32 -1.156706 6 C py + 26 0.778476 6 C s 47 0.722275 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.143463D+00 + MO Center= -1.3D-01, -2.6D-01, -1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.234511 2 C s 6 -2.966278 1 C s + 30 -2.061958 6 C s 11 -1.892499 2 C s + 45 -1.116593 10 C s 2 1.092225 1 C s + 7 -0.673043 1 C px 32 -0.647692 6 C py + 38 -0.588687 9 H s 18 -0.554120 2 C pz center of mass -------------- - x = 0.11621515 y = -0.13081036 z = 0.03940064 + x = 0.11621954 y = -0.13081328 z = 0.03938090 moments of inertia (a.u.) ------------------ - 197.007825515287 -14.832204402534 -6.603593482274 - -14.832204402534 227.248769747685 49.746626454802 - -6.603593482274 49.746626454802 365.377414872515 + 197.007800143434 -14.832503772316 -6.605421786575 + -14.832503772316 227.249474028342 49.747850511884 + -6.605421786575 49.747850511884 365.376250493902 Multipole analysis of the density --------------------------------- @@ -52554,19 +85886,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.349202 -1.633449 -1.633449 2.917695 - 1 0 1 0 -0.127805 2.178066 2.178066 -4.483938 - 1 0 0 1 -0.049525 -0.518727 -0.518727 0.987928 + 1 1 0 0 -0.348844 -1.633326 -1.633326 2.917807 + 1 0 1 0 -0.128382 2.177815 2.177815 -4.484013 + 1 0 0 1 -0.049204 -0.518315 -0.518315 0.987425 - 2 2 0 0 -19.648321 -73.961150 -73.961150 128.273979 - 2 1 1 0 0.860855 -4.807026 -4.807026 10.474907 - 2 1 0 1 -0.469109 -1.969347 -1.969347 3.469584 - 2 0 2 0 -20.464536 -64.189437 -64.189437 107.914338 - 2 0 1 1 0.376422 15.311989 15.311989 -30.247557 - 2 0 0 2 -20.944934 -21.797721 -21.797721 22.650508 + 2 2 0 0 -19.647355 -73.960569 -73.960569 128.273783 + 2 1 1 0 0.860135 -4.807453 -4.807453 10.475041 + 2 1 0 1 -0.469012 -1.969744 -1.969744 3.470476 + 2 0 2 0 -20.464697 -64.189267 -64.189267 107.913837 + 2 0 1 1 0.376901 15.312398 15.312398 -30.247895 + 2 0 0 2 -20.945189 -21.797958 -21.797958 22.650727 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -52587,28 +85980,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.347127 -1.421518 0.307881 -0.000868 0.001988 -0.001594 - 2 C 0.225986 -0.128964 0.098772 -0.008794 0.013453 -0.006001 - 3 H -2.867877 -2.227448 -1.524319 0.001775 0.000458 -0.000199 - 4 H -3.841627 -0.103008 0.854640 -0.001878 -0.001866 -0.001420 - 5 H -2.262088 -2.953401 1.679766 0.000174 0.002047 -0.002096 - 6 C 2.450648 -1.387546 0.605739 -0.002897 0.000758 -0.019039 - 7 H 2.444080 -3.003403 1.816768 -0.002247 0.016280 0.005591 - 8 H 4.177775 -0.307980 0.399312 -0.004231 0.003444 -0.002664 - 9 H 0.860697 -0.094873 -2.433779 0.020522 -0.044319 -0.010954 - 10 C 0.270992 2.465238 -0.808590 -0.003804 0.003336 0.019375 - 11 H -1.308083 3.685564 -0.276769 0.003230 0.005885 0.018905 - 12 H 2.111826 3.357352 -0.750502 -0.000983 -0.001463 0.000097 + 1 C -2.347120 -1.421524 0.307858 -0.000872 0.001985 -0.001599 + 2 C 0.226005 -0.128993 0.098710 -0.008795 0.013459 -0.006019 + 3 H -2.867895 -2.227452 -1.524327 0.001778 0.000459 -0.000194 + 4 H -3.841609 -0.102995 0.854641 -0.001879 -0.001866 -0.001419 + 5 H -2.262078 -2.953391 1.679759 0.000175 0.002044 -0.002092 + 6 C 2.450655 -1.387521 0.605776 -0.002889 0.000752 -0.019043 + 7 H 2.444072 -3.003396 1.816752 -0.002248 0.016280 0.005598 + 8 H 4.177766 -0.307974 0.399312 -0.004233 0.003443 -0.002663 + 9 H 0.860677 -0.094886 -2.433717 0.020516 -0.044308 -0.010943 + 10 C 0.270981 2.465233 -0.808642 -0.003800 0.003334 0.019379 + 11 H -1.308079 3.685566 -0.276707 0.003232 0.005882 0.018898 + 12 H 2.111828 3.357346 -0.750496 -0.000984 -0.001465 0.000096 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.20725254467237 + neb: final energy -156.20725355366415 neb: running bead 7 NWChem DFT Module @@ -52618,6 +86011,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -52634,9 +86037,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -52665,7 +86068,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -52677,316 +86080,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 359.8 - Time prior to 1st pass: 359.8 + Time after variat. SCF: 62.5 + Time prior to 1st pass: 62.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215554 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.897D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149533 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2759317555 -2.77D+02 5.92D-04 5.58D-04 360.6 - d= 0,ls=0.0,diis 2 -156.2760524948 -1.21D-04 1.80D-04 2.56D-05 360.9 - d= 0,ls=0.0,diis 3 -156.2760526310 -1.36D-07 8.93D-05 3.02D-05 361.3 - d= 0,ls=0.0,diis 4 -156.2760565214 -3.89D-06 1.73D-05 5.91D-07 361.6 - d= 0,ls=0.0,diis 5 -156.2760565958 -7.44D-08 7.32D-06 1.29D-07 361.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2760566122 -1.64D-08 2.33D-06 1.59D-08 362.2 - d= 0,ls=0.0,diis 7 -156.2760566145 -2.26D-09 6.84D-07 3.10D-10 362.5 + d= 0,ls=0.0,diis 1 -156.2759306289 -2.77D+02 5.91D-04 5.58D-04 62.6 + d= 0,ls=0.0,diis 2 -156.2760513566 -1.21D-04 1.77D-04 2.54D-05 62.6 + d= 0,ls=0.0,diis 3 -156.2760515765 -2.20D-07 8.71D-05 2.94D-05 62.7 + d= 0,ls=0.0,diis 4 -156.2760553525 -3.78D-06 1.65D-05 4.99D-07 62.7 + d= 0,ls=0.0,diis 5 -156.2760554225 -7.00D-08 6.15D-06 7.11D-08 62.7 - Total DFT energy = -156.276056614452 - One electron energy = -447.302695488699 - Coulomb energy = 194.873181197234 - Exchange-Corr. energy = -24.554553369341 - Nuclear repulsion energy = 120.708011046354 + Total DFT energy = -156.276055422493 + One electron energy = -447.302652157920 + Coulomb energy = 194.873009764796 + Exchange-Corr. energy = -24.554546275967 + Nuclear repulsion energy = 120.708133246599 - Numeric. integr. density = 32.000030368379 + Numeric. integr. density = 32.000030372473 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008677D+01 + Vector 1 Occ=2.000000D+00 E=-1.013781D+01 + MO Center= 1.3D-01, -1.0D-01, 1.5D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985816 2 C s 11 0.112678 2 C s + 15 -0.101591 2 C s 30 0.032596 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.012996D+01 + MO Center= 1.7D-01, 1.2D+00, -5.3D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.985584 10 C s 41 0.110399 10 C s + 45 -0.083821 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011932D+01 + MO Center= -1.2D+00, -7.6D-01, 1.8D-01, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985809 1 C s 2 0.112478 1 C s + 6 -0.094476 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.008674D+01 MO Center= 1.3D+00, -7.2D-01, 4.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985480 6 C s + 25 0.985480 6 C s 26 0.107177 6 C s + 30 -0.082605 6 C s 15 0.025133 2 C s - Vector 5 Occ=2.000000D+00 E=-8.282734D-01 - MO Center= 1.4D-01, -1.4D-02, -3.6D-02, r^2= 1.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.282817D-01 + MO Center= 1.4D-01, -1.3D-02, -3.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.391731 2 C s 45 0.230941 10 C s - 6 0.188740 1 C s 10 -0.168471 2 C s - 11 0.165161 2 C s 30 0.154479 6 C s + 15 0.391738 2 C s 45 0.230946 10 C s + 6 0.188745 1 C s 10 -0.168472 2 C s + 11 0.165162 2 C s 30 0.154456 6 C s + 40 -0.105810 10 C s 41 0.104686 10 C s + 26 0.102324 6 C s 25 -0.093019 6 C s - Vector 6 Occ=2.000000D+00 E=-6.982223D-01 + Vector 6 Occ=2.000000D+00 E=-6.982298D-01 MO Center= -7.4D-01, -4.0D-01, 7.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.564166 1 C s 45 -0.266387 10 C s - 1 -0.184773 1 C s 2 0.174920 1 C s + 6 0.564165 1 C s 45 -0.266416 10 C s + 1 -0.184771 1 C s 2 0.174919 1 C s + 12 -0.137861 2 C px 30 -0.120756 6 C s + 23 0.110548 5 H s 19 0.105427 3 H s + 21 0.105872 4 H s 40 0.090331 10 C s Vector 7 Occ=2.000000D+00 E=-6.705752D-01 MO Center= 6.3D-01, 3.7D-02, 9.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.414235 6 C s 45 -0.403923 10 C s - 26 0.168389 6 C s 25 -0.162763 6 C s + 30 0.414230 6 C s 45 -0.403900 10 C s + 26 0.168393 6 C s 25 -0.162768 6 C s + 13 -0.149217 2 C py 40 0.134946 10 C s + 12 0.131242 2 C px 41 -0.131631 10 C s + 34 0.105778 7 H s 49 -0.087507 11 H s - Vector 8 Occ=2.000000D+00 E=-5.227989D-01 + Vector 8 Occ=2.000000D+00 E=-5.228000D-01 MO Center= 3.2D-01, 2.0D-01, 2.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468282 2 C s 45 -0.285173 10 C s - 30 -0.268848 6 C s 43 -0.199330 10 C py - 6 -0.178957 1 C s + 15 0.468273 2 C s 45 -0.285184 10 C s + 30 -0.268841 6 C s 43 -0.199339 10 C py + 6 -0.178959 1 C s 27 -0.141094 6 C px + 3 0.138667 1 C px 51 -0.126638 12 H s + 10 -0.114559 2 C s 49 -0.108690 11 H s - Vector 9 Occ=2.000000D+00 E=-4.703927D-01 + Vector 9 Occ=2.000000D+00 E=-4.703979D-01 MO Center= -3.2D-02, 5.3D-02, -9.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.159138 1 C px 43 0.157011 10 C py + 3 0.159141 1 C px 43 0.157012 10 C py + 14 0.142578 2 C pz 49 0.142059 11 H s + 27 -0.125741 6 C px 42 -0.126345 10 C px + 19 -0.123079 3 H s 15 0.121437 2 C s + 6 -0.117094 1 C s 5 0.116020 1 C pz - Vector 10 Occ=2.000000D+00 E=-4.469479D-01 + Vector 10 Occ=2.000000D+00 E=-4.469488D-01 MO Center= 2.0D-01, -1.7D-01, 1.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.207734 1 C py 27 0.198248 6 C px - 30 0.190607 6 C s 42 -0.186999 10 C px - 12 -0.174287 2 C px + 4 0.207744 1 C py 27 0.198245 6 C px + 30 0.190643 6 C s 42 -0.186995 10 C px + 12 -0.174273 2 C px 8 0.144638 1 C py + 16 -0.141445 2 C px 23 -0.141461 5 H s + 51 -0.139773 12 H s 46 -0.132983 10 C px - Vector 11 Occ=2.000000D+00 E=-4.289021D-01 + Vector 11 Occ=2.000000D+00 E=-4.289068D-01 MO Center= -2.4D-01, -4.4D-01, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.211870 6 C py 5 0.183721 1 C pz - 21 0.158615 4 H s + 28 0.211871 6 C py 5 0.183717 1 C pz + 21 0.158622 4 H s 9 0.144934 1 C pz + 32 0.142450 6 C py 34 -0.136931 7 H s + 4 0.134856 1 C py 22 0.135380 4 H s + 3 -0.127736 1 C px 44 0.123311 10 C pz - Vector 12 Occ=2.000000D+00 E=-3.896304D-01 + Vector 12 Occ=2.000000D+00 E=-3.896374D-01 MO Center= -4.8D-01, -4.0D-01, -7.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.280393 1 C pz 9 0.226173 1 C pz - 19 -0.185342 3 H s 20 -0.173525 3 H s - 43 -0.150421 10 C py + 5 0.280403 1 C pz 9 0.226179 1 C pz + 19 -0.185345 3 H s 20 -0.173525 3 H s + 43 -0.150409 10 C py 23 0.145452 5 H s + 28 -0.141362 6 C py 24 0.140164 5 H s + 47 -0.135006 10 C py 38 0.119773 9 H s - Vector 13 Occ=2.000000D+00 E=-3.733173D-01 + Vector 13 Occ=2.000000D+00 E=-3.733178D-01 MO Center= -8.0D-02, -3.1D-01, 2.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.210551 1 C py 27 -0.193008 6 C px - 21 0.174482 4 H s 8 0.171873 1 C py - 3 -0.168710 1 C px 22 0.169070 4 H s - 36 -0.164725 8 H s 42 0.164609 10 C px - 37 -0.159329 8 H s + 4 0.210556 1 C py 27 -0.193007 6 C px + 21 0.174474 4 H s 8 0.171878 1 C py + 3 -0.168685 1 C px 22 0.169062 4 H s + 36 -0.164728 8 H s 42 0.164614 10 C px + 37 -0.159329 8 H s 23 -0.149016 5 H s - Vector 14 Occ=2.000000D+00 E=-3.525804D-01 + Vector 14 Occ=2.000000D+00 E=-3.525846D-01 MO Center= 3.6D-02, 2.8D-01, -5.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.241123 2 C px 42 0.229502 10 C px - 3 0.222758 1 C px 52 0.204291 12 H s - 46 0.181391 10 C px 51 0.180912 12 H s - 7 0.174880 1 C px 27 0.155664 6 C px - 16 -0.150581 2 C px + 12 -0.241125 2 C px 42 0.229509 10 C px + 3 0.222756 1 C px 52 0.204287 12 H s + 46 0.181402 10 C px 51 0.180911 12 H s + 7 0.174877 1 C px 27 0.155679 6 C px + 16 -0.150584 2 C px 4 0.142845 1 C py - Vector 15 Occ=2.000000D+00 E=-3.253497D-01 + Vector 15 Occ=2.000000D+00 E=-3.253515D-01 MO Center= 1.5D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.283992 2 C py 44 0.231664 10 C pz - 17 0.215700 2 C py 48 0.195204 10 C pz - 39 -0.181862 9 H s 29 0.171154 6 C pz - 43 -0.168058 10 C py 33 0.150644 6 C pz + 13 0.283994 2 C py 44 0.231654 10 C pz + 17 0.215700 2 C py 48 0.195194 10 C pz + 39 -0.181861 9 H s 29 0.171156 6 C pz + 43 -0.168070 10 C py 33 0.150643 6 C pz + 50 -0.140018 11 H s 35 0.129946 7 H s - Vector 16 Occ=2.000000D+00 E=-2.065035D-01 + Vector 16 Occ=2.000000D+00 E=-2.065038D-01 MO Center= 6.8D-01, -1.5D-01, -2.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.335389 6 C pz 18 0.310567 2 C pz - 29 0.289521 6 C pz 14 0.258379 2 C pz - 48 -0.257630 10 C pz 44 -0.230542 10 C pz - 32 0.209979 6 C py 39 0.204907 9 H s - 28 0.189790 6 C py + 33 0.335374 6 C pz 18 0.310589 2 C pz + 29 0.289509 6 C pz 14 0.258396 2 C pz + 48 -0.257628 10 C pz 44 -0.230540 10 C pz + 32 0.209975 6 C py 39 0.204903 9 H s + 28 0.189788 6 C py 45 0.120998 10 C s - Vector 17 Occ=0.000000D+00 E= 3.355162D-02 + Vector 17 Occ=0.000000D+00 E= 3.355480D-02 MO Center= 4.3D-01, -4.0D-01, 5.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.662621 2 C pz 33 -0.515485 6 C pz - 20 0.455623 3 H s 39 0.437534 9 H s - 14 0.362017 2 C pz 32 -0.280877 6 C py - 29 -0.247886 6 C pz 17 0.207966 2 C py - 30 0.189801 6 C s 6 -0.186063 1 C s + 18 0.662613 2 C pz 33 -0.515525 6 C pz + 20 0.455621 3 H s 39 0.437451 9 H s + 14 0.362011 2 C pz 32 -0.280885 6 C py + 29 -0.247904 6 C pz 17 0.207968 2 C py + 30 0.189801 6 C s 6 -0.186038 1 C s - Vector 18 Occ=0.000000D+00 E= 5.031460D-02 + Vector 18 Occ=0.000000D+00 E= 5.030601D-02 MO Center= 1.1D-01, 6.2D-01, -9.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.064538 9 H s 45 -0.946857 10 C s - 48 0.542336 10 C pz 50 0.489389 11 H s - 6 -0.314335 1 C s 44 0.249810 10 C pz - 22 0.245588 4 H s 30 -0.231808 6 C s - 20 0.223143 3 H s 15 -0.220877 2 C s + 39 1.064595 9 H s 45 -0.946859 10 C s + 48 0.542323 10 C pz 50 0.489370 11 H s + 6 -0.314336 1 C s 44 0.249805 10 C pz + 22 0.245563 4 H s 30 -0.231762 6 C s + 20 0.223188 3 H s 15 -0.220854 2 C s - Vector 19 Occ=0.000000D+00 E= 1.337246D-01 + Vector 19 Occ=0.000000D+00 E= 1.337241D-01 MO Center= 3.9D-02, -2.1D-01, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.379819 1 C s 24 -0.930371 5 H s - 52 -0.842563 12 H s 37 -0.716216 8 H s - 22 -0.635173 4 H s 30 0.631071 6 C s - 31 0.487136 6 C px 47 0.480439 10 C py - 45 0.469293 10 C s 35 -0.456081 7 H s + 6 1.379927 1 C s 24 -0.930411 5 H s + 52 -0.842586 12 H s 37 -0.716129 8 H s + 22 -0.635246 4 H s 30 0.630961 6 C s + 31 0.487096 6 C px 47 0.480427 10 C py + 45 0.469303 10 C s 35 -0.456004 7 H s - Vector 20 Occ=0.000000D+00 E= 1.614111D-01 + Vector 20 Occ=0.000000D+00 E= 1.614065D-01 MO Center= -4.3D-01, 8.3D-01, -1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.149804 11 H s 22 0.911887 4 H s - 46 0.881672 10 C px 52 -0.782600 12 H s - 7 0.647805 1 C px 39 -0.526858 9 H s - 47 -0.404980 10 C py 48 -0.387028 10 C pz - 8 -0.345198 1 C py 35 0.320294 7 H s + 50 1.149722 11 H s 22 0.912181 4 H s + 46 0.881609 10 C px 52 -0.782536 12 H s + 7 0.647813 1 C px 39 -0.526890 9 H s + 47 -0.405072 10 C py 48 -0.386987 10 C pz + 8 -0.345494 1 C py 35 0.319947 7 H s - Vector 21 Occ=0.000000D+00 E= 1.687064D-01 + Vector 21 Occ=0.000000D+00 E= 1.687058D-01 MO Center= -7.8D-02, -7.2D-01, 5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.004287 5 H s 8 0.921518 1 C py - 35 0.891677 7 H s 37 -0.824085 8 H s - 22 -0.809232 4 H s 32 0.630564 6 C py - 33 -0.373351 6 C pz 47 0.288890 10 C py - 31 0.266425 6 C px 45 -0.255405 10 C s + 24 1.004206 5 H s 8 0.921438 1 C py + 35 0.891733 7 H s 37 -0.824076 8 H s + 22 -0.809001 4 H s 32 0.630543 6 C py + 33 -0.373391 6 C pz 47 0.288705 10 C py + 31 0.266431 6 C px 45 -0.255456 10 C s - Vector 22 Occ=0.000000D+00 E= 1.792339D-01 + Vector 22 Occ=0.000000D+00 E= 1.792301D-01 MO Center= -6.2D-01, -4.8D-02, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.699252 1 C s 20 -1.144003 3 H s - 45 -0.922003 10 C s 50 0.831720 11 H s - 22 -0.722383 4 H s 52 0.607127 12 H s - 30 -0.531460 6 C s 37 0.519452 8 H s - 47 -0.497439 10 C py 24 -0.449041 5 H s + 6 1.699123 1 C s 20 -1.144029 3 H s + 45 -0.922086 10 C s 50 0.831793 11 H s + 22 -0.722208 4 H s 52 0.607260 12 H s + 30 -0.531302 6 C s 37 0.519466 8 H s + 47 -0.497542 10 C py 24 -0.449020 5 H s - Vector 23 Occ=0.000000D+00 E= 2.007024D-01 - MO Center= 8.3D-01, 3.3D-01, 1.0D-01, r^2= 5.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.007053D-01 + MO Center= 8.3D-01, 3.2D-01, 9.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.523201 10 C s 30 1.410126 6 C s - 52 1.014371 12 H s 35 -0.932490 7 H s - 37 -0.892158 8 H s 50 0.762058 11 H s - 15 0.536444 2 C s 20 0.481281 3 H s - 48 -0.424514 10 C pz 17 0.389948 2 C py + 45 -1.523204 10 C s 30 1.409651 6 C s + 52 1.014260 12 H s 35 -0.932192 7 H s + 37 -0.891988 8 H s 50 0.762099 11 H s + 15 0.536849 2 C s 20 0.482011 3 H s + 48 -0.424607 10 C pz 17 0.389893 2 C py - Vector 24 Occ=0.000000D+00 E= 2.085362D-01 - MO Center= -7.7D-01, -8.5D-01, 7.2D-03, r^2= 4.6D+00 + Vector 24 Occ=0.000000D+00 E= 2.085349D-01 + MO Center= -7.7D-01, -8.5D-01, 7.6D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.294441 3 H s 9 1.181602 1 C pz - 30 -1.059236 6 C s 24 -0.833483 5 H s - 22 -0.808291 4 H s 35 0.592057 7 H s - 37 0.517197 8 H s 15 0.447688 2 C s - 39 -0.366002 9 H s 18 -0.357177 2 C pz + 20 1.294129 3 H s 9 1.181359 1 C pz + 30 -1.060040 6 C s 24 -0.833378 5 H s + 22 -0.808282 4 H s 35 0.592535 7 H s + 37 0.517766 8 H s 15 0.447363 2 C s + 39 -0.365949 9 H s 18 -0.357002 2 C pz - Vector 25 Occ=0.000000D+00 E= 2.400565D-01 + Vector 25 Occ=0.000000D+00 E= 2.400563D-01 MO Center= 2.0D-01, -2.5D-01, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.070530 7 H s 24 -0.928703 5 H s - 52 0.815052 12 H s 22 0.783858 4 H s - 46 -0.771982 10 C px 50 -0.732015 11 H s - 8 -0.695055 1 C py 37 -0.695302 8 H s - 32 0.601654 6 C py 45 -0.603502 10 C s + 35 1.070594 7 H s 24 -0.928729 5 H s + 52 0.815019 12 H s 22 0.783752 4 H s + 46 -0.771979 10 C px 50 -0.731993 11 H s + 8 -0.694934 1 C py 37 -0.695272 8 H s + 32 0.601667 6 C py 45 -0.603495 10 C s - Vector 26 Occ=0.000000D+00 E= 2.550657D-01 + Vector 26 Occ=0.000000D+00 E= 2.550586D-01 MO Center= -4.2D-01, -1.4D-01, 6.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.856462 2 C s 6 -1.241745 1 C s - 7 -1.078861 1 C px 47 0.856043 10 C py - 45 -0.828881 10 C s 16 -0.732950 2 C px - 30 -0.730853 6 C s 8 -0.587152 1 C py - 46 0.440174 10 C px 31 0.433104 6 C px + 15 2.856375 2 C s 6 -1.241660 1 C s + 7 -1.078794 1 C px 47 0.856088 10 C py + 45 -0.828905 10 C s 16 -0.732958 2 C px + 30 -0.730919 6 C s 8 -0.587200 1 C py + 46 0.440120 10 C px 31 0.433042 6 C px - Vector 27 Occ=0.000000D+00 E= 3.453954D-01 - MO Center= 4.0D-01, 5.9D-02, 7.5D-03, r^2= 4.6D+00 + Vector 27 Occ=0.000000D+00 E= 3.453936D-01 + MO Center= 4.0D-01, 5.9D-02, 7.6D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.760646 2 C py 45 -1.454367 10 C s - 16 1.443236 2 C px 47 1.390030 10 C py - 32 -1.320616 6 C py 7 1.164231 1 C px - 37 1.156883 8 H s 6 1.041447 1 C s - 35 -1.021673 7 H s 15 0.805367 2 C s + 17 1.760634 2 C py 45 -1.454300 10 C s + 16 1.443156 2 C px 47 1.389976 10 C py + 32 -1.320662 6 C py 7 1.164212 1 C px + 37 1.156984 8 H s 6 1.041421 1 C s + 35 -1.021785 7 H s 15 0.805240 2 C s - Vector 28 Occ=0.000000D+00 E= 4.143759D-01 + Vector 28 Occ=0.000000D+00 E= 4.143824D-01 MO Center= 1.0D+00, -5.5D-01, 3.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.864203 6 C s 16 -2.539757 2 C px - 31 -2.401926 6 C px 15 -2.155443 2 C s - 17 1.500073 2 C py 32 1.139274 6 C py - 8 -0.836393 1 C py 46 0.797444 10 C px - 18 -0.723350 2 C pz 52 -0.657629 12 H s + 30 2.864285 6 C s 16 -2.539803 2 C px + 31 -2.401967 6 C px 15 -2.155608 2 C s + 17 1.499998 2 C py 32 1.139298 6 C py + 8 -0.836382 1 C py 46 0.797431 10 C px + 18 -0.723380 2 C pz 52 -0.657608 12 H s - Vector 29 Occ=0.000000D+00 E= 6.484608D-01 + Vector 29 Occ=0.000000D+00 E= 6.484576D-01 MO Center= -4.7D-01, 8.2D-02, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.559341 1 C py 46 -0.463329 10 C px - 4 -0.456321 1 C py 47 -0.449844 10 C py - 42 0.415040 10 C px 9 -0.377004 1 C pz - 23 0.365704 5 H s 27 -0.336029 6 C px - 43 0.318940 10 C py 21 -0.306168 4 H s + 8 0.559360 1 C py 46 -0.463364 10 C px + 4 -0.456338 1 C py 47 -0.449849 10 C py + 42 0.415073 10 C px 9 -0.377059 1 C pz + 23 0.365698 5 H s 27 -0.335976 6 C px + 43 0.318938 10 C py 21 -0.306146 4 H s + + Vector 30 Occ=0.000000D+00 E= 6.750788D-01 + MO Center= -5.0D-01, -5.8D-01, 6.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.009776 1 C px 3 -0.700510 1 C px + 16 0.650276 2 C px 46 -0.482900 10 C px + 32 -0.465704 6 C py 15 -0.446750 2 C s + 6 0.417521 1 C s 31 -0.387330 6 C px + 9 -0.360821 1 C pz 27 0.325921 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.204582D-01 + MO Center= -5.3D-02, 3.8D-02, 5.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.653534 1 C py 15 -0.582402 2 C s + 16 0.576806 2 C px 47 -0.559410 10 C py + 7 0.517693 1 C px 48 0.513775 10 C pz + 44 -0.479790 10 C pz 43 0.394320 10 C py + 14 -0.389866 2 C pz 18 0.368992 2 C pz + + Vector 32 Occ=0.000000D+00 E= 7.371698D-01 + MO Center= -9.9D-02, 2.3D-01, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.740348 10 C py 9 0.656398 1 C pz + 44 0.469972 10 C pz 48 -0.434301 10 C pz + 17 0.406795 2 C py 43 -0.398759 10 C py + 39 0.389108 9 H s 14 -0.377687 2 C pz + 5 -0.374728 1 C pz 16 -0.370419 2 C px + + Vector 33 Occ=0.000000D+00 E= 7.880675D-01 + MO Center= 9.9D-01, -3.3D-01, -1.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.000520 2 C pz 33 -0.996449 6 C pz + 29 0.773200 6 C pz 38 -0.493949 9 H s + 47 -0.469410 10 C py 39 0.440509 9 H s + 14 -0.417071 2 C pz 31 0.359571 6 C px + 15 -0.292869 2 C s 45 0.278139 10 C s + + Vector 34 Occ=0.000000D+00 E= 7.920209D-01 + MO Center= 1.4D-01, 1.5D-03, -2.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.924346 1 C pz 16 -0.805928 2 C px + 18 -0.771440 2 C pz 30 0.688661 6 C s + 32 -0.546845 6 C py 28 0.492898 6 C py + 17 0.486591 2 C py 45 -0.398071 10 C s + 5 -0.373904 1 C pz 7 0.372958 1 C px + + Vector 35 Occ=0.000000D+00 E= 8.074769D-01 + MO Center= 2.8D-01, 7.1D-01, -5.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.914216 10 C py 48 0.890005 10 C pz + 39 0.811334 9 H s 44 -0.673217 10 C pz + 30 0.489958 6 C s 17 0.467904 2 C py + 8 -0.446876 1 C py 43 -0.402965 10 C py + 9 -0.395691 1 C pz 49 -0.330828 11 H s + + Vector 36 Occ=0.000000D+00 E= 8.494933D-01 + MO Center= 2.8D-01, -3.3D-01, 3.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.051489 2 C py 47 0.850348 10 C py + 18 -0.711609 2 C pz 13 -0.606161 2 C py + 7 0.576244 1 C px 34 0.543371 7 H s + 45 -0.441681 10 C s 14 0.398247 2 C pz + 16 0.397965 2 C px 8 0.394139 1 C py + + Vector 37 Occ=0.000000D+00 E= 8.648661D-01 + MO Center= 4.7D-01, -3.4D-01, 2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.823924 2 C px 7 0.709255 1 C px + 12 -0.689393 2 C px 36 -0.553359 8 H s + 31 0.498793 6 C px 27 -0.408809 6 C px + 18 -0.402600 2 C pz 39 -0.400919 9 H s + 48 -0.371048 10 C pz 17 0.337094 2 C py + + Vector 38 Occ=0.000000D+00 E= 9.145920D-01 + MO Center= -3.9D-01, -5.0D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.539125 2 C py 8 -1.329200 1 C py + 30 0.949195 6 C s 16 -0.806172 2 C px + 22 0.764727 4 H s 48 -0.713859 10 C pz + 7 0.698301 1 C px 50 0.701599 11 H s + 45 -0.670987 10 C s 39 -0.660954 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.717258D-01 + MO Center= 4.4D-01, 5.2D-01, -3.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.529366 2 C px 46 -1.410298 10 C px + 52 1.014282 12 H s 6 0.895655 1 C s + 30 -0.840862 6 C s 32 -0.728725 6 C py + 37 0.661910 8 H s 50 -0.635247 11 H s + 39 -0.631395 9 H s 42 0.621909 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.884626D-01 + MO Center= -6.1D-01, -4.8D-01, -1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.209712 1 C pz 20 0.914035 3 H s + 24 -0.852735 5 H s 17 0.767253 2 C py + 8 -0.744288 1 C py 45 -0.671887 10 C s + 18 -0.653362 2 C pz 5 -0.645011 1 C pz + 7 0.631294 1 C px 46 -0.584317 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.015123D+00 + MO Center= -2.3D-01, 5.0D-01, 1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.994637 11 H s 46 0.888567 10 C px + 49 -0.722728 11 H s 18 -0.679302 2 C pz + 17 -0.625503 2 C py 32 0.573413 6 C py + 8 0.493101 1 C py 16 -0.462190 2 C px + 6 -0.458868 1 C s 42 -0.460344 10 C px + + Vector 42 Occ=0.000000D+00 E= 1.058483D+00 + MO Center= -4.6D-01, -4.1D-01, 1.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.128909 6 C py 22 1.122919 4 H s + 35 0.943822 7 H s 37 -0.820275 8 H s + 20 -0.717935 3 H s 8 -0.692352 1 C py + 21 -0.629941 4 H s 50 -0.631521 11 H s + 46 -0.617014 10 C px 28 -0.546040 6 C py + + Vector 43 Occ=0.000000D+00 E= 1.072290D+00 + MO Center= 3.6D-01, -6.4D-01, -3.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.094694 8 H s 20 -0.905917 3 H s + 35 -0.903019 7 H s 32 -0.743389 6 C py + 31 -0.686340 6 C px 19 0.630025 3 H s + 33 0.608231 6 C pz 39 0.559341 9 H s + 36 -0.489578 8 H s 52 -0.441415 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.091238D+00 + MO Center= -7.7D-01, -7.1D-01, 3.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.926909 5 H s 24 -0.749323 5 H s + 46 0.699128 10 C px 32 -0.674946 6 C py + 21 -0.573172 4 H s 31 -0.556456 6 C px + 17 -0.460308 2 C py 37 0.456724 8 H s + 22 0.419361 4 H s 45 0.392586 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.126038D+00 + MO Center= -8.1D-01, 1.9D-01, -9.8D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.163928 2 C py 24 0.952553 5 H s + 47 0.920179 10 C py 46 0.803100 10 C px + 52 -0.710639 12 H s 30 0.704527 6 C s + 49 0.707056 11 H s 50 -0.691181 11 H s + 16 -0.683045 2 C px 6 -0.659440 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.138030D+00 + MO Center= 8.6D-01, 1.2D-01, 1.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.067407 6 C px 17 -0.964652 2 C py + 35 -0.948886 7 H s 47 -0.897619 10 C py + 52 0.843673 12 H s 37 -0.796221 8 H s + 51 -0.737128 12 H s 32 -0.646179 6 C py + 24 0.549185 5 H s 33 0.490359 6 C pz + + Vector 47 Occ=0.000000D+00 E= 1.172184D+00 + MO Center= 1.8D-01, 3.3D-01, -4.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.943001 2 C px 30 -1.763071 6 C s + 31 1.061023 6 C px 15 0.903711 2 C s + 6 0.845945 1 C s 46 -0.764567 10 C px + 17 -0.721155 2 C py 12 -0.677220 2 C px + 18 0.661403 2 C pz 45 0.630120 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.470459D+00 + MO Center= 4.0D-01, -4.8D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.007267 2 C px 30 -1.759656 6 C s + 17 1.657442 2 C py 45 -1.586587 10 C s + 32 -1.449225 6 C py 26 0.861779 6 C s + 31 -0.832746 6 C px 37 0.829481 8 H s + 7 0.762600 1 C px 11 0.746955 2 C s + + Vector 49 Occ=0.000000D+00 E= 1.504379D+00 + MO Center= 8.3D-01, -5.6D-01, 3.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.458337 2 C py 30 2.357839 6 C s + 6 1.513587 1 C s 32 -1.429670 6 C py + 45 -1.406568 10 C s 18 -1.372102 2 C pz + 26 -1.177202 6 C s 31 -1.143667 6 C px + 35 -1.046017 7 H s 33 0.925826 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.728666D+00 + MO Center= 1.7D-01, 6.6D-01, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.534185 10 C s 6 1.994073 1 C s + 15 -1.900398 2 C s 41 -1.683641 10 C s + 30 -1.009235 6 C s 16 0.807425 2 C px + 17 -0.800389 2 C py 2 -0.779492 1 C s + 52 -0.673759 12 H s 48 0.623167 10 C pz + + Vector 51 Occ=0.000000D+00 E= 1.837882D+00 + MO Center= 1.3D-01, -2.3D-01, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.423659 2 C s 30 -3.365110 6 C s + 6 2.630512 1 C s 45 -2.279248 10 C s + 16 2.163306 2 C px 11 -1.226602 2 C s + 2 -1.127671 1 C s 32 -1.132963 6 C py + 26 1.002382 6 C s 17 0.885573 2 C py + + Vector 52 Occ=0.000000D+00 E= 2.082161D+00 + MO Center= -4.2D-01, -2.8D-01, -7.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.995913 1 C s 15 -3.715720 2 C s + 30 1.666243 6 C s 2 -1.444865 1 C s + 11 1.363849 2 C s 17 1.202747 2 C py + 45 -1.131009 10 C s 7 0.862966 1 C px + 41 0.808652 10 C s 31 -0.675250 6 C px center of mass -------------- - x = 0.13096419 y = -0.17901390 z = 0.07584295 + x = 0.13096811 y = -0.17901576 z = 0.07583607 moments of inertia (a.u.) ------------------ - 194.703020534707 -18.130894806599 -10.408217147314 - -18.130894806599 234.069141293514 58.672961487811 - -10.408217147314 58.672961487811 351.227212900584 + 194.702974600806 -18.130906204007 -10.409717472700 + -18.130906204007 234.069372372229 58.673300270799 + -10.409717472700 58.673300270799 351.226198966330 Multipole analysis of the density --------------------------------- @@ -52995,19 +86653,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.246104 -1.769958 -1.769958 3.293812 - 1 0 1 0 0.020153 2.866668 2.866668 -5.713183 - 1 0 0 1 -0.026594 -0.971922 -0.971922 1.917249 + 1 1 0 0 -0.245913 -1.769913 -1.769913 3.293912 + 1 0 1 0 0.020032 2.866631 2.866631 -5.713231 + 1 0 0 1 -0.026490 -0.971782 -0.971782 1.917074 - 2 2 0 0 -19.420153 -73.114067 -73.114067 126.807982 - 2 1 1 0 0.581670 -5.812213 -5.812213 12.206097 - 2 1 0 1 -0.325324 -3.110752 -3.110752 5.896179 - 2 0 2 0 -19.632266 -60.936207 -60.936207 102.240149 - 2 0 1 1 0.253121 18.160485 18.160485 -36.067848 - 2 0 0 2 -21.271932 -24.732683 -24.732683 28.193434 + 2 2 0 0 -19.419585 -73.113655 -73.113655 126.807726 + 2 1 1 0 0.581364 -5.812355 -5.812355 12.206074 + 2 1 0 1 -0.325241 -3.111087 -3.111087 5.896934 + 2 0 2 0 -19.631867 -60.935832 -60.935832 102.239798 + 2 0 1 1 0.253151 18.160499 18.160499 -36.067847 + 2 0 0 2 -21.272003 -24.732809 -24.732809 28.193616 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -53028,28 +86747,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.327735 -1.448279 0.336088 -0.001365 0.002476 -0.006600 - 2 C 0.248316 -0.195067 0.282847 -0.004692 0.011525 -0.034549 - 3 H -2.860427 -2.196668 -1.530404 -0.002910 -0.002017 -0.000666 - 4 H -3.817954 -0.130518 0.902935 -0.000830 -0.000906 -0.002119 - 5 H -2.261281 -3.016516 1.657502 0.003774 0.005484 -0.003139 - 6 C 2.432141 -1.357437 0.772764 0.000275 -0.001852 -0.024508 - 7 H 2.448005 -3.035927 1.888996 -0.005264 0.017595 0.002873 - 8 H 4.181284 -0.321891 0.483497 -0.002431 0.004210 -0.003140 - 9 H 0.653298 0.425776 -2.628780 0.026276 -0.087175 0.010022 - 10 C 0.322999 2.282143 -1.002033 -0.009774 0.026965 0.029942 - 11 H -1.230014 3.594877 -0.376359 -0.003881 0.017932 0.030793 - 12 H 2.126569 3.279520 -0.818134 0.000819 0.005763 0.001090 + 1 C -2.327726 -1.448283 0.336071 -0.001365 0.002475 -0.006602 + 2 C 0.248331 -0.195085 0.282821 -0.004690 0.011524 -0.034552 + 3 H -2.860439 -2.196668 -1.530413 -0.002909 -0.002016 -0.000663 + 4 H -3.817940 -0.130509 0.902937 -0.000831 -0.000906 -0.002118 + 5 H -2.261273 -3.016512 1.657494 0.003773 0.005483 -0.003138 + 6 C 2.432147 -1.357421 0.772793 0.000273 -0.001849 -0.024507 + 7 H 2.447999 -3.035926 1.888980 -0.005264 0.017595 0.002874 + 8 H 4.181276 -0.321883 0.483504 -0.002430 0.004210 -0.003140 + 9 H 0.653279 0.425771 -2.628760 0.026276 -0.087168 0.010027 + 10 C 0.322990 2.282139 -1.002053 -0.009773 0.026956 0.029935 + 11 H -1.230011 3.594879 -0.376314 -0.003881 0.017934 0.030793 + 12 H 2.126569 3.279510 -0.818140 0.000822 0.005764 0.001092 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.27605661445196 + neb: final energy -156.27605542249268 neb: running bead 8 NWChem DFT Module @@ -53059,6 +86778,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -53075,9 +86804,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -53106,7 +86835,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -53118,312 +86847,575 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 363.2 - Time prior to 1st pass: 363.2 + Time after variat. SCF: 63.0 + Time prior to 1st pass: 63.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215818 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.936D+05 #integrals = 8.878D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 920731 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3391997289 -2.77D+02 5.02D-04 4.31D-04 363.7 - d= 0,ls=0.0,diis 2 -156.3392862426 -8.65D-05 1.62D-04 2.87D-05 364.0 - d= 0,ls=0.0,diis 3 -156.3392869707 -7.28D-07 7.28D-05 2.71D-05 364.3 - d= 0,ls=0.0,diis 4 -156.3392903750 -3.40D-06 1.01D-05 1.94D-07 364.6 - d= 0,ls=0.0,diis 5 -156.3392903856 -1.06D-08 5.68D-06 1.28D-07 364.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3392904024 -1.68D-08 1.20D-06 3.58D-09 365.2 - d= 0,ls=0.0,diis 7 -156.3392904029 -5.40D-10 2.48D-07 4.02D-11 365.5 + d= 0,ls=0.0,diis 1 -156.3391997063 -2.77D+02 5.02D-04 4.31D-04 63.1 + d= 0,ls=0.0,diis 2 -156.3392861666 -8.65D-05 1.61D-04 2.87D-05 63.1 + d= 0,ls=0.0,diis 3 -156.3392869236 -7.57D-07 7.18D-05 2.69D-05 63.1 + d= 0,ls=0.0,diis 4 -156.3392902943 -3.37D-06 8.21D-06 1.29D-07 63.2 + d= 0,ls=0.0,diis 5 -156.3392903048 -1.05D-08 4.46D-06 6.83D-08 63.2 - Total DFT energy = -156.339290402938 - One electron energy = -447.375623664796 - Coulomb energy = 194.960574764851 - Exchange-Corr. energy = -24.603835412027 - Nuclear repulsion energy = 120.679593909034 + Total DFT energy = -156.339290304770 + One electron energy = -447.375313178440 + Coulomb energy = 194.960307453475 + Exchange-Corr. energy = -24.603831880298 + Nuclear repulsion energy = 120.679547300493 - Numeric. integr. density = 31.999974264984 + Numeric. integr. density = 31.999974261331 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009280D+01 + Vector 1 Occ=2.000000D+00 E=-1.012655D+01 + MO Center= 1.4D-01, -1.2D-01, 1.8D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985265 2 C s 11 0.111031 2 C s + 15 -0.098195 2 C s 1 -0.033982 1 C s + 30 0.033532 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011564D+01 + MO Center= -5.3D-01, 1.6D-01, -1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.706165 1 C s 40 -0.689014 10 C s + 2 0.082464 1 C s 41 -0.080147 10 C s + 6 -0.075135 1 C s 45 0.069988 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011510D+01 + MO Center= -5.0D-01, 2.0D-01, -2.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.705388 10 C s 1 0.687791 1 C s + 41 0.078565 10 C s 2 0.076645 1 C s + 45 -0.059684 10 C s 6 -0.058760 1 C s + 10 0.038538 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009279D+01 MO Center= 1.3D+00, -7.1D-01, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985354 6 C s + 25 0.985354 6 C s 26 0.106910 6 C s + 30 -0.082292 6 C s 15 0.025695 2 C s - Vector 5 Occ=2.000000D+00 E=-8.167848D-01 - MO Center= 1.3D-01, -4.8D-02, 6.7D-03, r^2= 1.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.167877D-01 + MO Center= 1.3D-01, -4.8D-02, 6.6D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.348690 2 C s 45 0.254339 10 C s - 6 0.206686 1 C s 30 0.177892 6 C s - 11 0.167629 2 C s 10 -0.164001 2 C s + 15 0.348695 2 C s 45 0.254343 10 C s + 6 0.206690 1 C s 30 0.177879 6 C s + 11 0.167629 2 C s 10 -0.164002 2 C s + 26 0.108067 6 C s 40 -0.107705 10 C s + 41 0.105579 10 C s 25 -0.097522 6 C s - Vector 6 Occ=2.000000D+00 E=-6.943499D-01 + Vector 6 Occ=2.000000D+00 E=-6.943527D-01 MO Center= -6.8D-01, -3.0D-01, 1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548825 1 C s 45 -0.333711 10 C s - 1 -0.179000 1 C s 2 0.169131 1 C s + 6 0.548818 1 C s 45 -0.333736 10 C s + 1 -0.178998 1 C s 2 0.169128 1 C s + 12 -0.123373 2 C px 40 0.109130 10 C s + 23 0.107965 5 H s 21 0.102091 4 H s + 41 -0.102005 10 C s 19 0.101137 3 H s - Vector 7 Occ=2.000000D+00 E=-6.761626D-01 + Vector 7 Occ=2.000000D+00 E=-6.761620D-01 MO Center= 6.1D-01, -2.7D-02, 9.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.415498 6 C s 45 -0.392662 10 C s - 26 0.171683 6 C s 25 -0.164584 6 C s + 30 0.415498 6 C s 45 -0.392638 10 C s + 26 0.171686 6 C s 25 -0.164587 6 C s + 12 0.140608 2 C px 40 0.128660 10 C s + 13 -0.124551 2 C py 41 -0.123678 10 C s + 6 -0.121117 1 C s 34 0.102933 7 H s - Vector 8 Occ=2.000000D+00 E=-5.164347D-01 - MO Center= 3.8D-01, -9.9D-02, 1.4D-01, r^2= 3.6D+00 + Vector 8 Occ=2.000000D+00 E=-5.164341D-01 + MO Center= 3.7D-01, -9.9D-02, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475358 2 C s 30 -0.269082 6 C s - 45 -0.233225 10 C s 6 -0.186988 1 C s - 27 -0.174904 6 C px 43 -0.166383 10 C py - 3 0.154601 1 C px + 15 0.475358 2 C s 30 -0.269080 6 C s + 45 -0.233230 10 C s 6 -0.186992 1 C s + 27 -0.174889 6 C px 43 -0.166387 10 C py + 3 0.154606 1 C px 10 -0.128470 2 C s + 11 0.127672 2 C s 36 -0.123105 8 H s - Vector 9 Occ=2.000000D+00 E=-4.610081D-01 + Vector 9 Occ=2.000000D+00 E=-4.610094D-01 MO Center= 3.7D-02, 2.4D-01, -1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.209311 10 C py 49 0.161534 11 H s + 43 0.209314 10 C py 49 0.161539 11 H s + 14 0.143294 2 C pz 47 0.143453 10 C py + 5 0.132794 1 C pz 50 0.122079 11 H s + 27 -0.118380 6 C px 3 0.117542 1 C px + 19 -0.116725 3 H s 38 -0.117245 9 H s - Vector 10 Occ=2.000000D+00 E=-4.451235D-01 + Vector 10 Occ=2.000000D+00 E=-4.451236D-01 MO Center= 2.7D-01, -2.2D-01, 1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.203749 2 C px 42 -0.194496 10 C px - 4 0.192378 1 C py 27 0.176734 6 C px - 30 0.165344 6 C s + 12 -0.203739 2 C px 42 -0.194499 10 C px + 4 0.192390 1 C py 27 0.176743 6 C px + 30 0.165365 6 C s 16 -0.149433 2 C px + 46 -0.142132 10 C px 28 -0.141325 6 C py + 51 -0.140885 12 H s 23 -0.138494 5 H s - Vector 11 Occ=2.000000D+00 E=-4.377401D-01 - MO Center= 5.7D-02, -2.0D-01, 3.6D-02, r^2= 3.3D+00 + Vector 11 Occ=2.000000D+00 E=-4.377415D-01 + MO Center= 5.8D-02, -2.0D-01, 3.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.206704 6 C py 44 0.193572 10 C pz + 28 0.206721 6 C py 44 0.193564 10 C pz + 13 0.149724 2 C py 4 0.148687 1 C py + 21 0.145339 4 H s 38 -0.144311 9 H s + 32 0.138480 6 C py 39 -0.136459 9 H s + 3 -0.133281 1 C px 34 -0.129804 7 H s - Vector 12 Occ=2.000000D+00 E=-3.930774D-01 + Vector 12 Occ=2.000000D+00 E=-3.930800D-01 MO Center= -9.0D-01, -3.4D-01, -2.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.316687 1 C pz 9 0.252462 1 C pz + 5 0.316687 1 C pz 9 0.252463 1 C pz 19 -0.216912 3 H s 20 -0.202225 3 H s + 43 -0.138587 10 C py 44 -0.129308 10 C pz + 47 -0.123186 10 C py 38 0.121996 9 H s + 49 -0.118854 11 H s 21 0.114955 4 H s - Vector 13 Occ=2.000000D+00 E=-3.725023D-01 + Vector 13 Occ=2.000000D+00 E=-3.725025D-01 MO Center= -2.5D-01, -5.1D-01, 3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.218505 6 C px 4 -0.204541 1 C py - 3 0.196775 1 C px 23 0.172542 5 H s - 21 -0.170698 4 H s 22 -0.168801 4 H s - 8 -0.167426 1 C py 36 0.159367 8 H s - 37 0.158916 8 H s 24 0.156923 5 H s + 27 0.218507 6 C px 4 -0.204547 1 C py + 3 0.196756 1 C px 23 0.172546 5 H s + 21 -0.170690 4 H s 22 -0.168793 4 H s + 8 -0.167431 1 C py 36 0.159369 8 H s + 37 0.158916 8 H s 24 0.156926 5 H s - Vector 14 Occ=2.000000D+00 E=-3.511880D-01 + Vector 14 Occ=2.000000D+00 E=-3.511903D-01 MO Center= 4.5D-02, 5.0D-01, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.268079 10 C px 12 -0.239674 2 C px - 46 0.219496 10 C px 52 0.218190 12 H s - 3 0.204727 1 C px 51 0.200973 12 H s - 7 0.159606 1 C px + 42 0.268076 10 C px 12 -0.239681 2 C px + 46 0.219495 10 C px 52 0.218184 12 H s + 3 0.204732 1 C px 51 0.200970 12 H s + 7 0.159609 1 C px 27 0.145734 6 C px + 16 -0.144106 2 C px 50 -0.140916 11 H s - Vector 15 Occ=2.000000D+00 E=-3.249755D-01 + Vector 15 Occ=2.000000D+00 E=-3.249775D-01 MO Center= 2.9D-01, 7.9D-02, -2.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.289018 2 C py 44 0.238159 10 C pz - 17 0.210741 2 C py 48 0.193655 10 C pz - 43 -0.191017 10 C py 35 0.170947 7 H s + 13 0.289014 2 C py 44 0.238153 10 C pz + 17 0.210737 2 C py 48 0.193649 10 C pz + 43 -0.191017 10 C py 35 0.170951 7 H s + 34 0.149030 7 H s 28 -0.145539 6 C py + 29 0.140947 6 C pz 47 -0.140597 10 C py - Vector 16 Occ=2.000000D+00 E=-2.329148D-01 + Vector 16 Occ=2.000000D+00 E=-2.329137D-01 MO Center= 6.4D-01, -3.5D-01, 2.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.327514 6 C pz 18 0.315399 2 C pz - 29 0.299002 6 C pz 14 0.290328 2 C pz - 32 0.195338 6 C py 28 0.185298 6 C py - 39 0.151164 9 H s + 33 0.327508 6 C pz 18 0.315408 2 C pz + 29 0.298997 6 C pz 14 0.290335 2 C pz + 32 0.195335 6 C py 28 0.185296 6 C py + 39 0.151167 9 H s 44 -0.139379 10 C pz + 48 -0.126002 10 C pz 20 0.123058 3 H s - Vector 17 Occ=0.000000D+00 E= 3.705473D-02 + Vector 17 Occ=0.000000D+00 E= 3.705441D-02 MO Center= 4.8D-01, -4.1D-01, 2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.584817 2 C pz 33 -0.546359 6 C pz - 20 0.423279 3 H s 14 0.341974 2 C pz - 39 0.326990 9 H s 32 -0.310712 6 C py - 29 -0.274945 6 C pz 17 0.255999 2 C py - 6 -0.167990 1 C s 28 -0.167275 6 C py + 18 0.584809 2 C pz 33 -0.546366 6 C pz + 20 0.423285 3 H s 14 0.341971 2 C pz + 39 0.327005 9 H s 32 -0.310710 6 C py + 29 -0.274948 6 C pz 17 0.255993 2 C py + 6 -0.167993 1 C s 28 -0.167274 6 C py - Vector 18 Occ=0.000000D+00 E= 1.059204D-01 + Vector 18 Occ=0.000000D+00 E= 1.059175D-01 MO Center= -2.7D-01, 4.7D-01, -5.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.265951 10 C s 6 0.942942 1 C s - 39 -0.921025 9 H s 50 -0.748393 11 H s - 22 -0.626977 4 H s 20 -0.529332 3 H s - 30 0.462184 6 C s 48 -0.424644 10 C pz - 7 -0.398897 1 C px 52 -0.393280 12 H s + 45 1.265960 10 C s 6 0.942891 1 C s + 39 -0.921114 9 H s 50 -0.748362 11 H s + 22 -0.626965 4 H s 20 -0.529323 3 H s + 30 0.462123 6 C s 48 -0.424706 10 C pz + 7 -0.398895 1 C px 52 -0.393232 12 H s - Vector 19 Occ=0.000000D+00 E= 1.445111D-01 - MO Center= 3.1D-01, 7.2D-02, 7.0D-03, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.445109D-01 + MO Center= 3.1D-01, 7.2D-02, 7.1D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.966715 5 H s 52 0.934542 12 H s - 6 -0.803734 1 C s 46 -0.702170 10 C px - 37 0.666067 8 H s 39 -0.600860 9 H s - 30 -0.553310 6 C s 31 -0.469057 6 C px - 50 -0.471242 11 H s 35 0.414015 7 H s + 24 0.966781 5 H s 52 0.934546 12 H s + 6 -0.803882 1 C s 46 -0.702125 10 C px + 37 0.666041 8 H s 39 -0.600870 9 H s + 30 -0.553313 6 C s 31 -0.469046 6 C px + 50 -0.471126 11 H s 35 0.414043 7 H s - Vector 20 Occ=0.000000D+00 E= 1.693797D-01 + Vector 20 Occ=0.000000D+00 E= 1.693813D-01 MO Center= 5.0D-01, -5.0D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.022990 7 H s 37 -0.870108 8 H s - 24 0.842544 5 H s 32 0.671557 6 C py - 8 0.629289 1 C py 52 -0.551797 12 H s - 50 0.480023 11 H s 46 0.449841 10 C px - 33 -0.419837 6 C pz 48 -0.360044 10 C pz + 35 1.022931 7 H s 37 -0.870100 8 H s + 24 0.842533 5 H s 32 0.671521 6 C py + 8 0.629267 1 C py 52 -0.551883 12 H s + 50 0.480106 11 H s 46 0.449920 10 C px + 33 -0.419814 6 C pz 48 -0.360059 10 C pz - Vector 21 Occ=0.000000D+00 E= 1.769198D-01 + Vector 21 Occ=0.000000D+00 E= 1.769160D-01 MO Center= -9.3D-01, 2.2D-01, -2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.417534 4 H s 6 -1.264983 1 C s - 45 1.011912 10 C s 39 -0.974939 9 H s - 52 -0.635876 12 H s 8 -0.556421 1 C py - 7 0.520470 1 C px 48 -0.448824 10 C pz - 46 0.419651 10 C px 20 0.400882 3 H s + 22 1.417549 4 H s 6 -1.264951 1 C s + 45 1.011766 10 C s 39 -0.974911 9 H s + 52 -0.635802 12 H s 8 -0.556485 1 C py + 7 0.520470 1 C px 48 -0.448831 10 C pz + 46 0.419664 10 C px 20 0.400915 3 H s - Vector 22 Occ=0.000000D+00 E= 1.822194D-01 + Vector 22 Occ=0.000000D+00 E= 1.822187D-01 MO Center= -4.4D-01, -1.1D-01, -2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.349531 1 C s 20 -1.145409 3 H s - 50 1.041506 11 H s 30 -0.704419 6 C s - 47 -0.639297 10 C py 37 0.612961 8 H s - 24 -0.573246 5 H s 45 -0.523768 10 C s - 9 -0.459475 1 C pz 48 -0.433829 10 C pz + 6 1.349501 1 C s 20 -1.145470 3 H s + 50 1.041551 11 H s 30 -0.704259 6 C s + 47 -0.639326 10 C py 37 0.612882 8 H s + 24 -0.573188 5 H s 45 -0.523923 10 C s + 9 -0.459543 1 C pz 48 -0.433807 10 C pz - Vector 23 Occ=0.000000D+00 E= 2.018577D-01 - MO Center= 9.3D-01, 4.8D-02, 3.0D-01, r^2= 5.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.018606D-01 + MO Center= 9.4D-01, 4.8D-02, 3.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.652940 6 C s 45 -1.230337 10 C s - 35 -1.021311 7 H s 37 -0.962510 8 H s - 52 0.919253 12 H s 50 0.644082 11 H s - 48 -0.452178 10 C pz 17 0.437882 2 C py - 6 -0.426969 1 C s 22 0.382849 4 H s + 30 1.653046 6 C s 45 -1.230384 10 C s + 35 -1.021366 7 H s 37 -0.962593 8 H s + 52 0.919247 12 H s 50 0.643970 11 H s + 48 -0.452094 10 C pz 17 0.437872 2 C py + 6 -0.427016 1 C s 22 0.382783 4 H s - Vector 24 Occ=0.000000D+00 E= 2.106344D-01 + Vector 24 Occ=0.000000D+00 E= 2.106315D-01 MO Center= -9.8D-01, -2.5D-01, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.286357 3 H s 9 1.115925 1 C pz - 22 -0.787622 4 H s 50 0.761289 11 H s - 39 -0.739401 9 H s 24 -0.643865 5 H s - 48 -0.567723 10 C pz 45 -0.526284 10 C s - 15 0.501222 2 C s 52 0.377625 12 H s + 20 1.286281 3 H s 9 1.115896 1 C pz + 22 -0.787699 4 H s 50 0.761373 11 H s + 39 -0.739338 9 H s 24 -0.643861 5 H s + 48 -0.567708 10 C pz 45 -0.526393 10 C s + 15 0.501212 2 C s 52 0.377634 12 H s - Vector 25 Occ=0.000000D+00 E= 2.360088D-01 + Vector 25 Occ=0.000000D+00 E= 2.360104D-01 MO Center= 9.7D-02, -3.1D-01, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.058325 5 H s 35 -0.976173 7 H s - 52 -0.833969 12 H s 46 0.767621 10 C px - 22 -0.735726 4 H s 8 0.711153 1 C py - 45 0.713788 10 C s 50 0.693338 11 H s - 37 0.605952 8 H s 7 -0.535162 1 C px + 24 1.058310 5 H s 35 -0.976206 7 H s + 52 -0.833966 12 H s 46 0.767619 10 C px + 22 -0.735685 4 H s 8 0.711121 1 C py + 45 0.713826 10 C s 50 0.693331 11 H s + 37 0.605953 8 H s 7 -0.535165 1 C px - Vector 26 Occ=0.000000D+00 E= 2.605673D-01 + Vector 26 Occ=0.000000D+00 E= 2.605633D-01 MO Center= -3.4D-01, -1.0D-01, -4.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.870843 2 C s 6 -1.163387 1 C s - 7 -1.057256 1 C px 45 -1.023557 10 C s - 47 0.998841 10 C py 30 -0.712136 6 C s - 16 -0.672714 2 C px 8 -0.552151 1 C py - 46 0.397862 10 C px 52 -0.373262 12 H s + 15 2.870802 2 C s 6 -1.163374 1 C s + 7 -1.057254 1 C px 45 -1.023514 10 C s + 47 0.998824 10 C py 30 -0.712165 6 C s + 16 -0.672725 2 C px 8 -0.552152 1 C py + 46 0.397883 10 C px 52 -0.373292 12 H s - Vector 27 Occ=0.000000D+00 E= 3.417052D-01 + Vector 27 Occ=0.000000D+00 E= 3.417046D-01 MO Center= 3.7D-01, -6.3D-02, 5.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.737668 2 C py 16 1.405266 2 C px - 45 -1.354689 10 C s 32 -1.280097 6 C py - 7 1.208780 1 C px 47 1.204401 10 C py - 37 1.196469 8 H s 6 1.115957 1 C s - 35 -1.075613 7 H s 18 -0.716625 2 C pz + 17 1.737654 2 C py 16 1.405233 2 C px + 45 -1.354649 10 C s 32 -1.280115 6 C py + 7 1.208764 1 C px 47 1.204392 10 C py + 37 1.196506 8 H s 6 1.115936 1 C s + 35 -1.075653 7 H s 18 -0.716610 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.228816D-01 + Vector 28 Occ=0.000000D+00 E= 4.228838D-01 MO Center= 1.1D+00, -5.8D-01, 4.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.974076 6 C s 16 -2.627861 2 C px - 31 -2.461374 6 C px 15 -2.349701 2 C s - 17 1.366837 2 C py 32 1.197174 6 C py - 18 -0.877176 2 C pz 8 -0.850180 1 C py - 46 0.787606 10 C px 33 -0.678829 6 C pz + 30 2.974048 6 C s 16 -2.627838 2 C px + 31 -2.461353 6 C px 15 -2.349697 2 C s + 17 1.366823 2 C py 32 1.197174 6 C py + 18 -0.877173 2 C pz 8 -0.850175 1 C py + 46 0.787610 10 C px 33 -0.678844 6 C pz - Vector 29 Occ=0.000000D+00 E= 6.501764D-01 + Vector 29 Occ=0.000000D+00 E= 6.501738D-01 MO Center= -4.9D-01, 1.4D-01, -1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.579049 1 C py 46 -0.513455 10 C px - 47 -0.500094 10 C py 4 -0.463367 1 C py - 42 0.444499 10 C px 9 -0.387815 1 C pz - 15 -0.359849 2 C s 23 0.359679 5 H s - 51 0.338499 12 H s 43 0.297029 10 C py + 8 0.579070 1 C py 46 -0.513490 10 C px + 47 -0.500087 10 C py 4 -0.463376 1 C py + 42 0.444512 10 C px 9 -0.387826 1 C pz + 15 -0.359863 2 C s 23 0.359675 5 H s + 51 0.338502 12 H s 43 0.297025 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.811655D-01 + MO Center= -4.7D-01, -6.5D-01, 1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.043753 1 C px 16 0.758754 2 C px + 3 -0.713689 1 C px 15 -0.460894 2 C s + 46 -0.443943 10 C px 32 -0.440882 6 C py + 6 0.434305 1 C s 31 -0.407254 6 C px + 27 0.383080 6 C px 30 -0.307076 6 C s + + Vector 31 Occ=0.000000D+00 E= 7.245653D-01 + MO Center= 1.8D-01, -1.5D-01, 9.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.751928 10 C py 9 0.675918 1 C pz + 29 -0.582296 6 C pz 33 0.567128 6 C pz + 17 0.421825 2 C py 14 -0.386494 2 C pz + 5 -0.357180 1 C pz 43 -0.358361 10 C py + 19 0.327434 3 H s 30 0.268781 6 C s + + Vector 32 Occ=0.000000D+00 E= 7.253746D-01 + MO Center= 2.0D-01, 3.1D-01, -8.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.750605 10 C py 16 0.689254 2 C px + 8 0.615472 1 C py 48 0.585016 10 C pz + 15 -0.522638 2 C s 44 -0.513793 10 C pz + 43 0.509443 10 C py 30 -0.454486 6 C s + 18 0.440531 2 C pz 17 -0.429851 2 C py + + Vector 33 Occ=0.000000D+00 E= 7.669852D-01 + MO Center= 2.5D-01, 3.5D-01, -2.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.887506 10 C py 48 -0.877863 10 C pz + 18 0.812956 2 C pz 44 0.628930 10 C pz + 33 -0.613003 6 C pz 45 0.508256 10 C s + 8 0.499135 1 C py 17 -0.496815 2 C py + 29 0.450422 6 C pz 38 -0.444820 9 H s + + Vector 34 Occ=0.000000D+00 E= 7.996704D-01 + MO Center= 2.1D-01, -2.2D-01, 1.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.868138 2 C px 30 -0.830592 6 C s + 9 -0.752538 1 C pz 17 -0.606935 2 C py + 32 0.583485 6 C py 28 -0.536411 6 C py + 29 -0.432815 6 C pz 45 0.434902 10 C s + 7 -0.412563 1 C px 46 -0.412164 10 C px + + Vector 35 Occ=0.000000D+00 E= 8.384763D-01 + MO Center= 3.0D-01, 4.1D-01, 9.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.874841 2 C py 13 -0.688150 2 C py + 9 -0.629978 1 C pz 47 0.629225 10 C py + 16 0.557274 2 C px 33 -0.473382 6 C pz + 51 -0.448973 12 H s 18 0.421148 2 C pz + 49 -0.377753 11 H s 6 0.361130 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.567546D-01 + MO Center= 1.2D+00, -7.2D-01, 6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.703302 7 H s 36 0.640781 8 H s + 18 -0.583886 2 C pz 31 -0.483932 6 C px + 47 0.483693 10 C py 30 -0.365480 6 C s + 14 0.360974 2 C pz 12 0.330659 2 C px + 17 0.330503 2 C py 9 0.322573 1 C pz + + Vector 37 Occ=0.000000D+00 E= 8.689345D-01 + MO Center= -3.2D-01, -3.6D-01, 2.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.067541 2 C pz 7 -0.742750 1 C px + 14 -0.549689 2 C pz 8 -0.535625 1 C py + 9 -0.521884 1 C pz 12 0.505556 2 C px + 16 -0.504391 2 C px 17 -0.472220 2 C py + 33 -0.417479 6 C pz 48 0.397160 10 C pz + + Vector 38 Occ=0.000000D+00 E= 9.303613D-01 + MO Center= -2.6D-01, 2.4D-02, -1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.280386 1 C py 17 -1.270971 2 C py + 16 1.205465 2 C px 30 -1.062199 6 C s + 48 0.977341 10 C pz 46 -0.817014 10 C px + 47 0.764954 10 C py 50 -0.758140 11 H s + 22 -0.745676 4 H s 7 -0.702557 1 C px + + Vector 39 Occ=0.000000D+00 E= 9.832367D-01 + MO Center= -2.8D-01, -1.7D-01, -3.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.138929 1 C pz 46 -1.050656 10 C px + 17 1.003093 2 C py 18 -0.815149 2 C pz + 20 0.739069 3 H s 45 -0.729084 10 C s + 52 0.716469 12 H s 24 -0.688316 5 H s + 8 -0.672116 1 C py 37 0.654435 8 H s + + Vector 40 Occ=0.000000D+00 E= 9.881374D-01 + MO Center= 8.3D-03, 3.5D-01, -4.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.262965 2 C px 46 -1.126462 10 C px + 32 -0.880979 6 C py 52 0.841644 12 H s + 30 -0.778282 6 C s 50 -0.761493 11 H s + 6 0.733329 1 C s 38 0.605281 9 H s + 42 0.541311 10 C px 39 -0.517443 9 H s + + Vector 41 Occ=0.000000D+00 E= 1.031160D+00 + MO Center= -4.9D-01, 1.3D-01, -2.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.650021 3 H s 18 0.639434 2 C pz + 39 0.592751 9 H s 49 0.589294 11 H s + 50 -0.571666 11 H s 24 -0.551515 5 H s + 19 -0.487006 3 H s 21 0.474519 4 H s + 37 -0.468021 8 H s 31 0.437804 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.058753D+00 + MO Center= 2.7D-01, -3.7D-01, 3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.243981 6 C py 37 -1.133608 8 H s + 35 1.119598 7 H s 22 0.942482 4 H s + 31 0.774687 6 C px 46 -0.751185 10 C px + 8 -0.691680 1 C py 50 -0.679668 11 H s + 28 -0.618173 6 C py 33 -0.530403 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.082271D+00 + MO Center= -9.4D-03, -3.2D-02, -5.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.955334 9 H s 20 0.884542 3 H s + 51 -0.655169 12 H s 19 -0.627354 3 H s + 16 -0.615853 2 C px 38 0.587658 9 H s + 6 -0.546310 1 C s 52 0.532934 12 H s + 35 0.483038 7 H s 37 -0.475789 8 H s + + Vector 44 Occ=0.000000D+00 E= 1.089534D+00 + MO Center= -7.3D-01, -4.7D-01, 3.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.819637 5 H s 31 -0.659247 6 C px + 21 -0.647329 4 H s 24 -0.646098 5 H s + 32 -0.638874 6 C py 22 0.635278 4 H s + 37 0.608281 8 H s 46 0.578962 10 C px + 49 0.432006 11 H s 27 0.380848 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.123396D+00 + MO Center= -8.7D-01, -1.9D-01, 1.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.144888 5 H s 16 -0.889020 2 C px + 30 0.848002 6 C s 17 0.839810 2 C py + 6 -0.773491 1 C s 46 0.706334 10 C px + 49 0.708936 11 H s 23 -0.666729 5 H s + 50 -0.632290 11 H s 9 -0.628701 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.145864D+00 + MO Center= 9.7D-01, -1.8D-02, 1.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.295434 6 C px 16 1.205966 2 C px + 17 -1.164849 2 C py 35 -1.012301 7 H s + 47 -0.985122 10 C py 37 -0.866656 8 H s + 52 0.847122 12 H s 32 -0.764500 6 C py + 18 0.732972 2 C pz 51 -0.554531 12 H s + + Vector 47 Occ=0.000000D+00 E= 1.173912D+00 + MO Center= -5.1D-02, 3.8D-01, -3.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.411371 2 C px 30 -1.543215 6 C s + 31 0.810521 6 C px 45 0.795011 10 C s + 8 0.716793 1 C py 15 0.714930 2 C s + 52 -0.648424 12 H s 51 0.582162 12 H s + 18 0.571382 2 C pz 12 -0.556308 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.449773D+00 + MO Center= 5.0D-01, -4.1D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.443502 6 C s 26 -1.283122 6 C s + 16 -1.156049 2 C px 11 -0.900691 2 C s + 15 0.791970 2 C s 37 -0.711138 8 H s + 45 0.667667 10 C s 2 -0.611594 1 C s + 7 -0.542312 1 C px 35 -0.535953 7 H s + + Vector 49 Occ=0.000000D+00 E= 1.492176D+00 + MO Center= 7.4D-01, -4.8D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.025439 2 C py 32 -2.209575 6 C py + 16 1.947931 2 C px 45 -1.906190 10 C s + 6 1.412742 1 C s 31 -1.395981 6 C px + 18 -1.359580 2 C pz 33 1.094302 6 C pz + 35 -0.907626 7 H s 36 0.718223 8 H s + + Vector 50 Occ=0.000000D+00 E= 1.772460D+00 + MO Center= 2.1D-01, -1.8D-01, 6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.934600 6 C s 6 2.819229 1 C s + 45 1.905996 10 C s 16 1.759200 2 C px + 2 -1.197844 1 C s 26 1.108525 6 C s + 41 -1.076398 10 C s 32 -0.902828 6 C py + 15 0.632125 2 C s 31 0.594351 6 C px + + Vector 51 Occ=0.000000D+00 E= 1.848956D+00 + MO Center= 3.6D-01, 2.6D-01, 3.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.993473 2 C s 45 -3.360164 10 C s + 30 -2.842317 6 C s 11 -1.630957 2 C s + 41 1.202044 10 C s 16 1.095235 2 C px + 48 -0.710624 10 C pz 31 0.681040 6 C px + 47 0.670854 10 C py 26 0.665045 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.050015D+00 + MO Center= -6.2D-01, -1.3D-01, -8.4D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.391627 1 C s 45 -2.749599 10 C s + 15 -1.996538 2 C s 17 1.792750 2 C py + 2 -1.606034 1 C s 16 1.226881 2 C px + 41 1.212909 10 C s 30 0.897309 6 C s + 7 0.853394 1 C px 11 0.745688 2 C s center of mass -------------- - x = 0.14565666 y = -0.21166802 z = 0.10290503 + x = 0.14565975 y = -0.21166659 z = 0.10290611 moments of inertia (a.u.) ------------------ - 198.933477456283 -20.804125104658 -15.599067295737 - -20.804125104658 241.036880195435 66.519876211754 - -15.599067295737 66.519876211754 343.290388203360 + 198.934073574434 -20.803836491143 -15.599633476549 + -20.803836491143 241.036633028098 66.519857925863 + -15.599633476549 66.519857925863 343.290900945559 Multipole analysis of the density --------------------------------- @@ -53432,19 +87424,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.176828 -1.922657 -1.922657 3.668487 - 1 0 1 0 0.028225 3.287063 3.287063 -6.545901 - 1 0 0 1 -0.083796 -1.345579 -1.345579 2.607363 + 1 1 0 0 -0.176738 -1.922652 -1.922652 3.668566 + 1 0 1 0 0.028204 3.287034 3.287034 -6.545864 + 1 0 0 1 -0.083735 -1.345563 -1.345563 2.607391 - 2 2 0 0 -19.227636 -72.233148 -72.233148 125.238660 - 2 1 1 0 0.461612 -6.576266 -6.576266 13.614145 - 2 1 0 1 -0.164518 -4.717760 -4.717760 9.271002 - 2 0 2 0 -19.496945 -59.728611 -59.728611 99.960277 - 2 0 1 1 -0.103196 20.772547 20.772547 -41.648289 - 2 0 0 2 -20.822468 -27.559599 -27.559599 34.296730 + 2 2 0 0 -19.227383 -72.232964 -72.232964 125.238545 + 2 1 1 0 0.461509 -6.576238 -6.576238 13.613984 + 2 1 0 1 -0.164448 -4.717902 -4.717902 9.271355 + 2 0 2 0 -19.496707 -59.728644 -59.728644 99.960582 + 2 0 1 1 -0.103259 20.772502 20.772502 -41.648264 + 2 0 0 2 -20.822518 -27.559617 -27.559617 34.296715 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -53465,28 +87518,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.297908 -1.492938 0.357343 -0.000465 0.001698 -0.006063 - 2 C 0.267367 -0.232319 0.335855 -0.001836 0.003225 -0.014875 - 3 H -2.868823 -2.146713 -1.539008 -0.004274 -0.002525 -0.001384 - 4 H -3.767510 -0.188623 1.003272 0.000609 -0.000420 -0.002210 - 5 H -2.233253 -3.125376 1.600752 0.003753 0.005162 -0.003011 - 6 C 2.426816 -1.334994 0.956345 -0.001484 -0.000311 -0.017645 - 7 H 2.430466 -3.059747 2.015707 -0.005265 0.013264 0.000842 - 8 H 4.194925 -0.336865 0.664405 -0.002049 0.003129 -0.003055 - 9 H 0.375268 0.935475 -2.867143 0.016930 -0.050637 0.015678 - 10 C 0.354381 2.175068 -1.121854 -0.005119 0.009978 0.005963 - 11 H -1.133447 3.521917 -0.473229 -0.000498 0.012746 0.025016 - 12 H 2.166919 3.165126 -0.963526 -0.000302 0.004691 0.000745 + 1 C -2.297901 -1.492939 0.357339 -0.000464 0.001699 -0.006061 + 2 C 0.267373 -0.232319 0.335849 -0.001839 0.003228 -0.014876 + 3 H -2.868829 -2.146714 -1.539014 -0.004274 -0.002525 -0.001384 + 4 H -3.767501 -0.188622 1.003273 0.000609 -0.000421 -0.002210 + 5 H -2.233247 -3.125377 1.600745 0.003752 0.005162 -0.003011 + 6 C 2.426822 -1.334997 0.956353 -0.001482 -0.000313 -0.017644 + 7 H 2.430461 -3.059748 2.015706 -0.005265 0.013263 0.000842 + 8 H 4.194922 -0.336861 0.664418 -0.002048 0.003129 -0.003056 + 9 H 0.375252 0.935475 -2.867147 0.016930 -0.050636 0.015677 + 10 C 0.354379 2.175079 -1.121847 -0.005120 0.009979 0.005964 + 11 H -1.133448 3.521915 -0.473221 -0.000497 0.012745 0.025015 + 12 H 2.166920 3.165119 -0.963534 -0.000303 0.004691 0.000745 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.33929040293754 + neb: final energy -156.33929030477043 neb: running bead 9 NWChem DFT Module @@ -53496,6 +87549,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -53512,9 +87575,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -53543,7 +87606,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -53555,315 +87618,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 366.2 - Time prior to 1st pass: 366.2 + Time after variat. SCF: 63.5 + Time prior to 1st pass: 63.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215685 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.923D+05 #integrals = 8.855D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 920143 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3659646915 -2.76D+02 2.64D-04 1.18D-04 366.7 - d= 0,ls=0.0,diis 2 -156.3659874703 -2.28D-05 5.51D-05 2.34D-06 367.3 - d= 0,ls=0.0,diis 3 -156.3659876077 -1.37D-07 2.23D-05 2.31D-06 367.7 - d= 0,ls=0.0,diis 4 -156.3659878965 -2.89D-07 3.70D-06 1.87D-08 368.4 - d= 0,ls=0.0,diis 5 -156.3659878984 -1.88D-09 1.56D-06 7.75D-09 368.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3659878994 -1.02D-09 3.94D-07 6.06D-10 369.5 - d= 0,ls=0.0,diis 7 -156.3659878995 -8.09D-11 1.30D-07 1.11D-11 369.9 + d= 0,ls=0.0,diis 1 -156.3659642393 -2.76D+02 2.64D-04 1.18D-04 63.5 + d= 0,ls=0.0,diis 2 -156.3659870572 -2.28D-05 5.39D-05 2.31D-06 63.5 + d= 0,ls=0.0,diis 3 -156.3659871551 -9.79D-08 2.43D-05 2.65D-06 63.6 + d= 0,ls=0.0,diis 4 -156.3659874640 -3.09D-07 7.36D-06 9.90D-08 63.6 - Total DFT energy = -156.365987899505 - One electron energy = -446.221414585124 - Coulomb energy = 194.389997590341 - Exchange-Corr. energy = -24.608673081838 - Nuclear repulsion energy = 120.074102177116 + Total DFT energy = -156.365987463999 + One electron energy = -446.221064611178 + Coulomb energy = 194.389644408126 + Exchange-Corr. energy = -24.608665633600 + Nuclear repulsion energy = 120.074098372652 - Numeric. integr. density = 31.999997655053 + Numeric. integr. density = 31.999997654532 - Total iterative time = 3.7s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009738D+01 + Vector 1 Occ=2.000000D+00 E=-1.012609D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985314 2 C s 11 0.110311 2 C s + 15 -0.096634 2 C s 30 0.033811 6 C s + 1 -0.029000 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011367D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.980873 1 C s 2 0.112242 1 C s + 40 -0.100775 10 C s 6 -0.095409 1 C s + 10 0.026264 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011100D+01 + MO Center= 1.8D-01, 1.1D+00, -6.3D-01, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.980883 10 C s 41 0.111885 10 C s + 1 0.099398 1 C s 45 -0.093462 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009735D+01 MO Center= 1.3D+00, -7.0D-01, 6.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985207 6 C s + 25 0.985209 6 C s 26 0.106666 6 C s + 30 -0.081980 6 C s 15 0.025780 2 C s - Vector 5 Occ=2.000000D+00 E=-8.085054D-01 + Vector 5 Occ=2.000000D+00 E=-8.085105D-01 MO Center= 1.3D-01, -9.8D-02, 4.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333083 2 C s 45 0.250076 10 C s - 6 0.225228 1 C s 30 0.193413 6 C s - 11 0.170897 2 C s 10 -0.162760 2 C s + 15 0.333087 2 C s 45 0.250107 10 C s + 6 0.225220 1 C s 30 0.193384 6 C s + 11 0.170898 2 C s 10 -0.162761 2 C s + 26 0.111410 6 C s 40 -0.104509 10 C s + 41 0.103133 10 C s 25 -0.100815 6 C s - Vector 6 Occ=2.000000D+00 E=-6.917622D-01 + Vector 6 Occ=2.000000D+00 E=-6.917673D-01 MO Center= -5.8D-01, -1.2D-01, -9.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.514458 1 C s 45 -0.402992 10 C s - 1 -0.167802 1 C s 2 0.158472 1 C s + 6 0.514393 1 C s 45 -0.403111 10 C s + 1 -0.167781 1 C s 2 0.158451 1 C s + 40 0.131304 10 C s 41 -0.123139 10 C s + 12 -0.101930 2 C px 23 0.102078 5 H s + 13 -0.101207 2 C py 19 0.094573 3 H s - Vector 7 Occ=2.000000D+00 E=-6.785177D-01 - MO Center= 5.2D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Vector 7 Occ=2.000000D+00 E=-6.785171D-01 + MO Center= 5.2D-01, -1.2D-01, 1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.415013 6 C s 45 -0.353898 10 C s - 6 -0.206054 1 C s 26 0.173314 6 C s - 25 -0.164967 6 C s 12 0.151760 2 C px + 30 0.415020 6 C s 45 -0.353759 10 C s + 6 -0.206215 1 C s 26 0.173321 6 C s + 25 -0.164976 6 C s 12 0.151801 2 C px + 40 0.115414 10 C s 41 -0.110557 10 C s + 13 -0.100277 2 C py 34 0.098870 7 H s - Vector 8 Occ=2.000000D+00 E=-5.174844D-01 + Vector 8 Occ=2.000000D+00 E=-5.174831D-01 MO Center= 4.3D-01, -2.5D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.471489 2 C s 30 -0.276078 6 C s - 45 -0.204752 10 C s 6 -0.186425 1 C s - 27 -0.179975 6 C px + 15 0.471492 2 C s 30 -0.276077 6 C s + 45 -0.204756 10 C s 6 -0.186432 1 C s + 27 -0.179943 6 C px 3 0.149085 1 C px + 43 -0.145287 10 C py 11 0.136847 2 C s + 10 -0.133779 2 C s 36 -0.126567 8 H s - Vector 9 Occ=2.000000D+00 E=-4.516815D-01 + Vector 9 Occ=2.000000D+00 E=-4.516816D-01 MO Center= 3.8D-01, -2.3D-01, 2.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.208591 6 C py 3 -0.155609 1 C px - 43 -0.154086 10 C py + 28 0.208536 6 C py 3 -0.155601 1 C px + 43 -0.154139 10 C py 34 -0.148578 7 H s + 36 0.134663 8 H s 32 0.129672 6 C py + 13 0.127147 2 C py 49 -0.127371 11 H s + 12 0.125633 2 C px 27 0.125844 6 C px - Vector 10 Occ=2.000000D+00 E=-4.447729D-01 + Vector 10 Occ=2.000000D+00 E=-4.447747D-01 MO Center= 2.5D-01, -1.4D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.186663 2 C px 42 -0.181555 10 C px - 27 0.179309 6 C px 4 0.170926 1 C py - 51 -0.150141 12 H s + 12 -0.186657 2 C px 42 -0.181573 10 C px + 27 0.179290 6 C px 4 0.170877 1 C py + 51 -0.150144 12 H s 30 0.143335 6 C s + 23 -0.141779 5 H s 43 -0.138307 10 C py + 46 -0.132660 10 C px 16 -0.128645 2 C px - Vector 11 Occ=2.000000D+00 E=-4.388780D-01 + Vector 11 Occ=2.000000D+00 E=-4.388843D-01 MO Center= -3.2D-01, 2.6D-01, -3.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.241085 10 C pz 38 -0.172398 9 H s - 48 0.170269 10 C pz 4 0.162311 1 C py - 39 -0.151032 9 H s + 44 0.241102 10 C pz 38 -0.172395 9 H s + 48 0.170277 10 C pz 4 0.162332 1 C py + 39 -0.151025 9 H s 21 0.134267 4 H s + 13 0.128098 2 C py 5 0.124851 1 C pz + 22 0.120119 4 H s 8 0.117982 1 C py - Vector 12 Occ=2.000000D+00 E=-3.898625D-01 + Vector 12 Occ=2.000000D+00 E=-3.898674D-01 MO Center= -8.9D-01, -1.0D-01, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.289851 1 C pz 9 0.231217 1 C pz - 19 -0.199901 3 H s 20 -0.184881 3 H s - 44 -0.174304 10 C pz 21 0.150743 4 H s + 5 0.289859 1 C pz 9 0.231224 1 C pz + 19 -0.199908 3 H s 20 -0.184888 3 H s + 44 -0.174292 10 C pz 21 0.150754 4 H s + 43 -0.143125 10 C py 48 -0.140316 10 C pz + 38 0.138389 9 H s 49 -0.136677 11 H s - Vector 13 Occ=2.000000D+00 E=-3.704266D-01 + Vector 13 Occ=2.000000D+00 E=-3.704263D-01 MO Center= -3.3D-01, -5.8D-01, 2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.211044 1 C py 27 -0.200151 6 C px - 23 -0.196095 5 H s 24 -0.182987 5 H s - 3 -0.174635 1 C px 8 0.172308 1 C py + 4 0.211069 1 C py 27 -0.200123 6 C px + 23 -0.196111 5 H s 24 -0.183004 5 H s + 3 -0.174579 1 C px 8 0.172329 1 C py + 36 -0.144109 8 H s 37 -0.144352 8 H s + 21 0.143376 4 H s 22 0.141628 4 H s - Vector 14 Occ=2.000000D+00 E=-3.567041D-01 + Vector 14 Occ=2.000000D+00 E=-3.567105D-01 MO Center= 1.8D-01, 5.6D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.276546 10 C px 12 -0.236077 2 C px - 46 0.230370 10 C px 52 0.194843 12 H s - 51 0.191652 12 H s 3 0.185565 1 C px - 27 0.155531 6 C px + 42 0.276517 10 C px 12 -0.236107 2 C px + 46 0.230347 10 C px 52 0.194811 12 H s + 51 0.191626 12 H s 3 0.185588 1 C px + 27 0.155569 6 C px 16 -0.145484 2 C px + 7 0.143168 1 C px 50 -0.142370 11 H s - Vector 15 Occ=2.000000D+00 E=-3.323908D-01 + Vector 15 Occ=2.000000D+00 E=-3.323941D-01 MO Center= 3.2D-01, -1.7D-01, 1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.263496 2 C py 43 -0.215791 10 C py - 44 0.186741 10 C pz 17 0.184289 2 C py - 35 0.172073 7 H s 47 -0.164312 10 C py - 3 -0.157085 1 C px 28 -0.157821 6 C py - 4 -0.155007 1 C py 34 0.154408 7 H s + 13 0.263478 2 C py 43 -0.215781 10 C py + 44 0.186729 10 C pz 17 0.184273 2 C py + 35 0.172082 7 H s 47 -0.164306 10 C py + 3 -0.157099 1 C px 28 -0.157839 6 C py + 4 -0.154997 1 C py 34 0.154422 7 H s - Vector 16 Occ=2.000000D+00 E=-2.401999D-01 + Vector 16 Occ=2.000000D+00 E=-2.401970D-01 MO Center= 6.1D-01, -3.8D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.325938 6 C pz 29 0.299775 6 C pz - 18 0.287658 2 C pz 14 0.278144 2 C pz - 32 0.190198 6 C py 28 0.179791 6 C py + 33 0.325922 6 C pz 29 0.299760 6 C pz + 18 0.287675 2 C pz 14 0.278158 2 C pz + 32 0.190191 6 C py 28 0.179783 6 C py + 39 0.134564 9 H s 17 0.127476 2 C py + 20 0.127504 3 H s 13 0.126118 2 C py - Vector 17 Occ=0.000000D+00 E= 3.856640D-02 + Vector 17 Occ=0.000000D+00 E= 3.856908D-02 MO Center= 5.1D-01, -3.8D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.548420 2 C pz 33 -0.546716 6 C pz - 20 0.351786 3 H s 14 0.329979 2 C pz - 32 -0.328625 6 C py 17 0.289815 2 C py - 29 -0.286311 6 C pz 39 0.281431 9 H s - 22 -0.209550 4 H s 50 -0.199822 11 H s + 18 0.548405 2 C pz 33 -0.546736 6 C pz + 20 0.351788 3 H s 14 0.329972 2 C pz + 32 -0.328632 6 C py 17 0.289807 2 C py + 29 -0.286316 6 C pz 39 0.281426 9 H s + 22 -0.209553 4 H s 50 -0.199829 11 H s - Vector 18 Occ=0.000000D+00 E= 1.172684D-01 + Vector 18 Occ=0.000000D+00 E= 1.172667D-01 MO Center= -2.6D-01, 1.1D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.238291 10 C s 6 1.219631 1 C s - 39 -0.699377 9 H s 22 -0.667991 4 H s - 50 -0.657547 11 H s 20 -0.636601 3 H s - 30 0.621316 6 C s 52 -0.612461 12 H s - 24 -0.604135 5 H s 37 -0.514493 8 H s + 45 1.238378 10 C s 6 1.219614 1 C s + 39 -0.699467 9 H s 22 -0.668018 4 H s + 50 -0.657619 11 H s 20 -0.636631 3 H s + 30 0.621199 6 C s 52 -0.612435 12 H s + 24 -0.604067 5 H s 37 -0.514379 8 H s - Vector 19 Occ=0.000000D+00 E= 1.533658D-01 + Vector 19 Occ=0.000000D+00 E= 1.533634D-01 MO Center= 4.0D-02, 1.9D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.874970 12 H s 24 0.830780 5 H s - 46 -0.798446 10 C px 39 -0.670784 9 H s - 50 -0.666978 11 H s 37 0.560748 8 H s - 22 -0.500557 4 H s 8 0.475484 1 C py - 30 -0.446337 6 C s 31 -0.432172 6 C px + 52 0.875115 12 H s 24 0.830855 5 H s + 46 -0.798485 10 C px 39 -0.670737 9 H s + 50 -0.666911 11 H s 37 0.560725 8 H s + 22 -0.500424 4 H s 8 0.475487 1 C py + 30 -0.446305 6 C s 31 -0.432178 6 C px - Vector 20 Occ=0.000000D+00 E= 1.689078D-01 + Vector 20 Occ=0.000000D+00 E= 1.689102D-01 MO Center= 5.2D-01, -5.4D-01, 4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.017472 7 H s 37 -0.922573 8 H s - 24 0.734542 5 H s 32 0.675662 6 C py - 8 0.635537 1 C py 52 -0.489289 12 H s - 22 -0.418425 4 H s 50 0.398668 11 H s - 31 0.387906 6 C px 46 0.389794 10 C px + 35 1.017413 7 H s 37 -0.922477 8 H s + 24 0.734546 5 H s 32 0.675594 6 C py + 8 0.635564 1 C py 52 -0.489280 12 H s + 22 -0.418522 4 H s 50 0.398792 11 H s + 46 0.389839 10 C px 31 0.387859 6 C px - Vector 21 Occ=0.000000D+00 E= 1.827028D-01 + Vector 21 Occ=0.000000D+00 E= 1.826989D-01 MO Center= -7.7D-01, 9.2D-02, -2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.800868 1 C s 45 -1.486715 10 C s - 22 -0.949010 4 H s 20 -0.860595 3 H s - 39 0.768688 9 H s 52 0.709647 12 H s - 24 -0.668081 5 H s 50 0.651579 11 H s - 7 -0.348996 1 C px 48 0.230260 10 C pz + 6 1.800777 1 C s 45 -1.486731 10 C s + 22 -0.949005 4 H s 20 -0.860576 3 H s + 39 0.768749 9 H s 52 0.709771 12 H s + 24 -0.668049 5 H s 50 0.651449 11 H s + 7 -0.349044 1 C px 48 0.230332 10 C pz - Vector 22 Occ=0.000000D+00 E= 1.899683D-01 - MO Center= -1.5D-01, 3.1D-02, -3.0D-01, r^2= 5.5D+00 + Vector 22 Occ=0.000000D+00 E= 1.899662D-01 + MO Center= -1.5D-01, 3.2D-02, -3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.930344 9 H s 30 0.925215 6 C s - 50 -0.814016 11 H s 20 0.739492 3 H s - 22 -0.687617 4 H s 48 0.668056 10 C pz - 37 -0.627433 8 H s 35 -0.551193 7 H s - 47 0.549387 10 C py 8 0.540737 1 C py + 39 0.930533 9 H s 30 0.924290 6 C s + 50 -0.814545 11 H s 20 0.739748 3 H s + 22 -0.687815 4 H s 48 0.668354 10 C pz + 37 -0.626977 8 H s 35 -0.550569 7 H s + 47 0.549677 10 C py 8 0.540828 1 C py - Vector 23 Occ=0.000000D+00 E= 1.996083D-01 - MO Center= 5.3D-01, -2.0D-01, 3.6D-01, r^2= 6.0D+00 + Vector 23 Occ=0.000000D+00 E= 1.996118D-01 + MO Center= 5.4D-01, -2.0D-01, 3.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.579260 6 C s 35 -0.956957 7 H s - 45 -0.916550 10 C s 37 -0.885283 8 H s - 52 0.723934 12 H s 22 0.623007 4 H s - 50 0.584067 11 H s 6 -0.562701 1 C s - 9 -0.562965 1 C pz 20 -0.501995 3 H s + 30 1.579890 6 C s 35 -0.957339 7 H s + 45 -0.916785 10 C s 37 -0.885753 8 H s + 52 0.724085 12 H s 22 0.622581 4 H s + 50 0.583612 11 H s 6 -0.563094 1 C s + 9 -0.562501 1 C pz 20 -0.501325 3 H s - Vector 24 Occ=0.000000D+00 E= 2.087301D-01 + Vector 24 Occ=0.000000D+00 E= 2.087256D-01 MO Center= -8.7D-01, 1.7D-01, -5.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.142994 3 H s 39 -0.991913 9 H s - 50 0.941789 11 H s 9 0.909767 1 C pz - 22 -0.841392 4 H s 48 -0.778061 10 C pz - 47 -0.484081 10 C py 15 0.332439 2 C s - 45 -0.301171 10 C s 8 0.297398 1 C py + 20 1.143100 3 H s 39 -0.991744 9 H s + 50 0.941642 11 H s 9 0.909889 1 C pz + 22 -0.841551 4 H s 48 -0.777935 10 C pz + 47 -0.483954 10 C py 15 0.332492 2 C s + 45 -0.301177 10 C s 8 0.297461 1 C py - Vector 25 Occ=0.000000D+00 E= 2.354144D-01 + Vector 25 Occ=0.000000D+00 E= 2.354151D-01 MO Center= 1.8D-01, -2.5D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.095477 5 H s 52 -0.978560 12 H s - 35 -0.855604 7 H s 46 0.801861 10 C px - 8 0.683163 1 C py 37 0.666291 8 H s - 45 0.632073 10 C s 22 -0.615956 4 H s - 50 0.584159 11 H s 7 -0.481282 1 C px + 24 1.095492 5 H s 52 -0.978459 12 H s + 35 -0.855687 7 H s 46 0.801782 10 C px + 8 0.683169 1 C py 37 0.666266 8 H s + 45 0.632197 10 C s 22 -0.615928 4 H s + 50 0.584114 11 H s 7 -0.481287 1 C px - Vector 26 Occ=0.000000D+00 E= 2.568521D-01 + Vector 26 Occ=0.000000D+00 E= 2.568446D-01 MO Center= -2.6D-01, -4.2D-02, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.872269 2 C s 6 -1.093656 1 C s - 45 -1.093806 10 C s 7 -0.998459 1 C px - 47 1.000094 10 C py 30 -0.740644 6 C s - 16 -0.609842 2 C px 8 -0.547561 1 C py - 46 0.370804 10 C px 39 0.363904 9 H s + 15 2.872135 2 C s 6 -1.093610 1 C s + 45 -1.093738 10 C s 7 -0.998452 1 C px + 47 1.000093 10 C py 30 -0.740701 6 C s + 16 -0.609859 2 C px 8 -0.547530 1 C py + 46 0.370846 10 C px 39 0.363925 9 H s - Vector 27 Occ=0.000000D+00 E= 3.447541D-01 + Vector 27 Occ=0.000000D+00 E= 3.447505D-01 MO Center= 3.0D-01, -1.2D-01, 9.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.784328 2 C py 16 1.379207 2 C px - 7 1.270153 1 C px 45 -1.253208 10 C s - 32 -1.231999 6 C py 37 1.158785 8 H s - 47 1.145810 10 C py 6 1.137634 1 C s - 35 -1.104154 7 H s 18 -0.756185 2 C pz + 17 1.784266 2 C py 16 1.379175 2 C px + 7 1.270144 1 C px 45 -1.253091 10 C s + 32 -1.232056 6 C py 37 1.158882 8 H s + 47 1.145733 10 C py 6 1.137622 1 C s + 35 -1.104254 7 H s 18 -0.756143 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.336848D-01 + Vector 28 Occ=0.000000D+00 E= 4.336883D-01 MO Center= 1.1D+00, -5.9D-01, 4.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.936374 6 C s 16 -2.589318 2 C px - 31 -2.451167 6 C px 15 -2.339227 2 C s - 17 1.307406 2 C py 32 1.161496 6 C py - 18 -1.132498 2 C pz 33 -0.966370 6 C pz - 8 -0.851781 1 C py 46 0.815562 10 C px + 30 2.936408 6 C s 16 -2.589300 2 C px + 31 -2.451168 6 C px 15 -2.339332 2 C s + 17 1.307372 2 C py 32 1.161496 6 C py + 18 -1.132497 2 C pz 33 -0.966406 6 C pz + 8 -0.851757 1 C py 46 0.815542 10 C px - Vector 29 Occ=0.000000D+00 E= 6.499545D-01 + Vector 29 Occ=0.000000D+00 E= 6.499500D-01 MO Center= -4.3D-01, 1.2D-01, -1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -0.585656 10 C px 8 0.580050 1 C py - 42 0.465672 10 C px 4 -0.459391 1 C py - 47 -0.375954 10 C py 9 -0.368735 1 C pz - 23 0.361964 5 H s 51 0.355477 12 H s - 15 -0.332845 2 C s 27 -0.289415 6 C px + 46 -0.585723 10 C px 8 0.580053 1 C py + 42 0.465692 10 C px 4 -0.459400 1 C py + 47 -0.375988 10 C py 9 -0.368739 1 C pz + 23 0.361952 5 H s 51 0.355483 12 H s + 15 -0.332884 2 C s 27 -0.289370 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.888877D-01 + MO Center= -3.7D-01, -5.7D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.061331 1 C px 3 -0.702439 1 C px + 16 0.650035 2 C px 32 -0.539614 6 C py + 46 -0.437570 10 C px 31 -0.413269 6 C px + 6 0.367260 1 C s 48 -0.337521 10 C pz + 27 0.330748 6 C px 15 -0.321455 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.081510D-01 + MO Center= 4.1D-01, -7.0D-02, 5.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.841049 10 C py 29 -0.614690 6 C pz + 9 0.584680 1 C pz 33 0.566478 6 C pz + 43 -0.443583 10 C py 17 0.404151 2 C py + 14 -0.378517 2 C pz 16 -0.324376 2 C px + 5 -0.285849 1 C pz 45 -0.278470 10 C s + + Vector 32 Occ=0.000000D+00 E= 7.192655D-01 + MO Center= 1.6D-01, 1.9D-01, -2.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.712593 2 C px 47 -0.684965 10 C py + 48 0.628227 10 C pz 8 0.620417 1 C py + 15 -0.548322 2 C s 7 0.496945 1 C px + 43 0.498611 10 C py 44 -0.481564 10 C pz + 30 -0.438978 6 C s 18 0.406637 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.673479D-01 + MO Center= -2.2D-01, 1.7D-01, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.939201 10 C pz 9 -0.677161 1 C pz + 47 0.662105 10 C py 44 -0.601689 10 C pz + 8 -0.578245 1 C py 5 0.429871 1 C pz + 18 -0.398091 2 C pz 38 0.347405 9 H s + 19 -0.333222 3 H s 21 0.307772 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.170037D-01 + MO Center= 5.2D-01, -2.0D-01, 2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.675070 2 C px 30 -0.665981 6 C s + 17 -0.642700 2 C py 33 0.594867 6 C pz + 32 0.566861 6 C py 29 -0.533740 6 C pz + 28 -0.508310 6 C py 48 -0.502679 10 C pz + 9 -0.408263 1 C pz 45 0.356706 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.419357D-01 + MO Center= 3.6D-01, 8.3D-02, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.897275 2 C px 17 0.716929 2 C py + 13 -0.662373 2 C py 47 0.608884 10 C py + 30 -0.599491 6 C s 9 -0.494921 1 C pz + 8 0.484789 1 C py 33 -0.424020 6 C pz + 6 0.419420 1 C s 51 -0.410925 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.541930D-01 + MO Center= 9.9D-01, -4.7D-01, 5.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.659987 8 H s 12 0.600221 2 C px + 7 -0.593941 1 C px 16 -0.504698 2 C px + 31 -0.496694 6 C px 34 0.464207 7 H s + 30 -0.420096 6 C s 27 0.400606 6 C px + 17 -0.384237 2 C py 33 -0.352232 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.772986D-01 + MO Center= -1.4D-01, -4.6D-01, 2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.534872 2 C pz 9 -0.947781 1 C pz + 30 -0.777309 6 C s 16 0.737513 2 C px + 45 0.702886 10 C s 14 -0.668442 2 C pz + 46 -0.613871 10 C px 17 -0.600799 2 C py + 47 -0.548209 10 C py 7 -0.543002 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.321751D-01 + MO Center= -1.8D-01, -2.8D-02, -8.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.203650 1 C py 16 1.166638 2 C px + 17 -1.126180 2 C py 48 1.022075 10 C pz + 30 -0.890974 6 C s 46 -0.804979 10 C px + 47 0.730369 10 C py 22 -0.706518 4 H s + 50 -0.709656 11 H s 9 0.697791 1 C pz + + Vector 39 Occ=0.000000D+00 E= 9.782716D-01 + MO Center= -6.8D-01, -3.9D-02, -2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.872457 2 C px 30 -0.814083 6 C s + 18 0.740743 2 C pz 9 -0.646250 1 C pz + 20 -0.617907 3 H s 8 0.555640 1 C py + 19 0.541467 3 H s 17 -0.500759 2 C py + 38 0.470269 9 H s 21 0.464599 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.925037D-01 + MO Center= 2.2D-01, 1.7D-01, -1.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.461343 10 C px 17 -1.009297 2 C py + 16 -0.962820 2 C px 52 -0.932799 12 H s + 6 -0.798292 1 C s 9 -0.759520 1 C pz + 8 0.720084 1 C py 42 -0.704723 10 C px + 37 -0.693170 8 H s 24 0.669545 5 H s + + Vector 41 Occ=0.000000D+00 E= 1.041805D+00 + MO Center= -6.0D-01, -5.7D-02, -2.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.833671 3 H s 18 0.694596 2 C pz + 19 -0.631620 3 H s 37 -0.555534 8 H s + 21 0.516783 4 H s 39 0.516330 9 H s + 50 -0.516544 11 H s 31 0.511499 6 C px + 49 0.483753 11 H s 22 -0.469058 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.057632D+00 + MO Center= 6.0D-01, -4.5D-01, 4.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.360252 6 C py 37 -1.227186 8 H s + 35 1.209817 7 H s 31 0.897769 6 C px + 22 0.788948 4 H s 46 -0.789707 10 C px + 28 -0.669353 6 C py 8 -0.607224 1 C py + 52 0.553166 12 H s 33 -0.538744 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.085146D+00 + MO Center= -1.4D-01, 5.1D-02, -5.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.884066 9 H s 20 -0.716765 3 H s + 51 0.691662 12 H s 38 -0.601223 9 H s + 23 -0.577380 5 H s 16 0.567514 2 C px + 19 0.530898 3 H s 52 -0.531738 12 H s + 46 -0.461846 10 C px 6 0.432722 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.087445D+00 + MO Center= -7.2D-01, 1.5D-01, -7.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.780019 4 H s 39 0.735369 9 H s + 50 -0.732791 11 H s 49 0.632461 11 H s + 21 -0.624981 4 H s 32 -0.588568 6 C py + 23 0.578831 5 H s 9 -0.568748 1 C pz + 20 -0.504213 3 H s 31 -0.456939 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.117259D+00 + MO Center= -1.7D-01, -3.6D-01, 1.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.112862 5 H s 23 -0.765172 5 H s + 51 -0.655495 12 H s 30 0.621024 6 C s + 35 -0.597982 7 H s 52 0.565501 12 H s + 6 -0.555395 1 C s 16 -0.463741 2 C px + 49 0.434726 11 H s 9 -0.425234 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.145065D+00 + MO Center= 2.7D-01, 4.9D-01, -2.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.093256 10 C py 52 -1.009589 12 H s + 17 0.905938 2 C py 16 -0.890856 2 C px + 31 -0.790151 6 C px 18 -0.653329 2 C pz + 37 0.634755 8 H s 50 -0.588128 11 H s + 6 -0.572990 1 C s 46 0.534283 10 C px + + Vector 47 Occ=0.000000D+00 E= 1.165843D+00 + MO Center= -1.2D-01, -2.3D-01, 1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.512666 2 C px 30 -1.531154 6 C s + 31 1.296692 6 C px 17 -1.173464 2 C py + 18 1.024111 2 C pz 45 0.909480 10 C s + 8 0.834445 1 C py 35 -0.654867 7 H s + 12 -0.607686 2 C px 15 0.605650 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431423D+00 + MO Center= 5.0D-01, -3.5D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.356319 6 C s 26 -1.268975 6 C s + 11 -0.927335 2 C s 15 0.879047 2 C s + 16 -0.866522 2 C px 37 -0.635428 8 H s + 35 -0.606666 7 H s 2 -0.555127 1 C s + 45 0.531700 10 C s 41 -0.513952 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514386D+00 + MO Center= 6.8D-01, -4.6D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.102189 2 C py 32 -2.260669 6 C py + 16 2.242277 2 C px 45 -1.642909 10 C s + 31 -1.461063 6 C px 18 -1.353766 2 C pz + 6 1.330090 1 C s 33 1.050358 6 C pz + 35 -0.823035 7 H s 7 0.817221 1 C px + + Vector 50 Occ=0.000000D+00 E= 1.756292D+00 + MO Center= 4.0D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.562384 6 C s 6 -2.259651 1 C s + 16 -1.804495 2 C px 45 -1.768500 10 C s + 15 -1.556455 2 C s 26 -1.270184 6 C s + 2 1.015712 1 C s 41 0.974637 10 C s + 31 -0.813405 6 C px 32 0.744372 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.898161D+00 + MO Center= 1.8D-01, 3.2D-02, 3.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.146721 2 C s 45 -3.003862 10 C s + 30 -2.485580 6 C s 6 -2.067211 1 C s + 11 -1.656697 2 C s 41 1.065729 10 C s + 2 0.717683 1 C s 31 0.669275 6 C px + 47 0.597468 10 C py 16 0.529673 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.047193D+00 + MO Center= -5.9D-01, 5.3D-02, -1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.332467 1 C s 45 -3.766417 10 C s + 17 2.176631 2 C py 16 1.663465 2 C px + 2 -1.569712 1 C s 41 1.422630 10 C s + 18 -0.831997 2 C pz 7 0.818742 1 C px + 47 0.779968 10 C py 32 -0.748746 6 C py center of mass -------------- - x = 0.16164116 y = -0.23647117 z = 0.10727252 + x = 0.16164811 y = -0.23647184 z = 0.10727350 moments of inertia (a.u.) ------------------ - 207.823201776169 -23.166532541232 -21.415941161248 - -23.166532541232 246.846831944234 73.420182114792 - -21.415941161248 73.420182114792 340.049274811891 + 207.823672786277 -23.165995600798 -21.416955486769 + -23.165995600798 246.846944232850 73.420212137775 + -21.416955486769 73.420212137775 340.049155610363 Multipole analysis of the density --------------------------------- @@ -53872,19 +88192,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.161317 -2.118714 -2.118714 4.076110 - 1 0 1 0 0.047610 3.613009 3.613009 -7.178409 - 1 0 0 1 -0.099152 -1.408945 -1.408945 2.718739 + 1 1 0 0 -0.161110 -2.118699 -2.118699 4.076287 + 1 0 1 0 0.047484 3.612955 3.612955 -7.178426 + 1 0 0 1 -0.099069 -1.408917 -1.408917 2.718764 - 2 2 0 0 -19.156610 -71.290914 -71.290914 123.425218 - 2 1 1 0 0.414786 -7.179831 -7.179831 14.774448 - 2 1 0 1 0.032642 -6.513860 -6.513860 13.060363 - 2 0 2 0 -19.478898 -60.041324 -60.041324 100.603751 - 2 0 1 1 -0.475937 23.057292 23.057292 -46.590521 - 2 0 0 2 -20.493888 -30.377589 -30.377589 40.261289 + 2 2 0 0 -19.156102 -71.290562 -71.290562 123.425022 + 2 1 1 0 0.414520 -7.179780 -7.179780 14.774080 + 2 1 0 1 0.032786 -6.514077 -6.514077 13.060941 + 2 0 2 0 -19.478605 -60.041174 -60.041174 100.603742 + 2 0 1 1 -0.476048 23.057203 23.057203 -46.590454 + 2 0 0 2 -20.493746 -30.377605 -30.377605 40.261463 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -53905,48 +88286,74 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 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energy= -156.27605661445196 -C -1.231784 -0.766396 0.177850 -C 0.131403 -0.103225 0.149676 -H -1.513672 -1.162426 -0.809855 -H -2.020373 -0.069067 0.477812 -H -1.196618 -1.596271 0.877112 -C 1.287033 -0.718324 0.408929 -H 1.295428 -1.606543 0.999613 -H 2.212639 -0.170337 0.255856 -H 0.345710 0.225311 -1.391090 -C 0.170924 1.207658 -0.530253 -H -0.650895 1.902326 -0.199160 -H 1.125331 1.735447 -0.432938 +energy= -156.276055 +C -1.231779 -0.766398 0.177841 +C 0.131411 -0.103234 0.149662 +H -1.513679 -1.162426 -0.809859 +H -2.020366 -0.069062 0.477814 +H -1.196614 -1.596269 0.877108 +C 1.287036 -0.718316 0.408944 +H 1.295425 -1.606542 0.999605 +H 2.212635 -0.170333 0.255859 +H 0.345700 0.225308 -1.391079 +C 0.170919 1.207656 -0.530264 +H -0.650894 1.902327 -0.199137 +H 1.125332 1.735441 -0.432941 12 - energy= -156.33929040293754 -C -1.216000 -0.790028 0.189098 -C 0.141485 -0.122938 0.177727 -H -1.518115 -1.135991 -0.814408 -H -1.993680 -0.099815 0.530909 -H -1.181786 -1.653877 0.847081 -C 1.284215 -0.706448 0.506076 -H 1.286147 -1.619148 1.066666 -H 2.219858 -0.178261 0.351588 -H 0.198583 0.495032 -1.517226 -C 0.187530 1.150996 -0.593660 -H -0.599794 1.863717 -0.250422 -H 1.146684 1.674912 -0.509876 +energy= -156.339290 +C -1.215997 -0.790029 0.189096 +C 0.141488 -0.122938 0.177724 +H -1.518118 -1.135992 -0.814411 +H -1.993675 -0.099814 0.530909 +H -1.181783 -1.653878 0.847077 +C 1.284218 -0.706449 0.506080 +H 1.286144 -1.619148 1.066665 +H 2.219856 -0.178259 0.351595 +H 0.198575 0.495032 -1.517228 +C 0.187529 1.151002 -0.593656 +H -0.599795 1.863717 -0.250418 +H 1.146684 1.674908 -0.509880 12 - energy= -156.36598789950523 -C -1.196459 -0.819892 0.188500 -C 0.159404 -0.148209 0.143681 -H -1.535959 -1.108141 -0.819203 -H -1.952779 -0.140410 0.597524 -H -1.154388 -1.718875 0.803751 -C 1.279542 -0.697498 0.596061 -H 1.263924 -1.621258 1.151176 -H 2.229175 -0.186930 0.476983 -H 0.032126 0.723650 -1.643165 -C 0.197884 1.130239 -0.637214 -H -0.546714 1.853231 -0.264084 -H 1.179370 1.612245 -0.610459 +energy= -156.365987 +C -1.196454 -0.819891 0.188496 +C 0.159415 -0.148215 0.143678 +H -1.535961 -1.108139 -0.819209 +H -1.952773 -0.140405 0.597525 +H -1.154383 -1.718872 0.803747 +C 1.279547 -0.697498 0.596071 +H 1.263918 -1.621257 1.151172 +H 2.229169 -0.186928 0.476989 +H 0.032117 0.723645 -1.643164 +C 0.197882 1.130242 -0.637214 +H -0.546717 1.853230 -0.264074 +H 1.179367 1.612240 -0.610464 12 - energy= -156.37324274682101 +energy= -156.373243 C -1.178322 -0.851261 0.183347 C 0.178548 -0.178682 0.094844 H -1.557872 -1.083366 -0.820835 @@ -54086,14 +88493,14 @@ C 0.205069 1.115551 -0.696073 H -0.484929 1.848265 -0.256349 H 1.208645 1.550506 -0.716648 - neb: imax,Gmax= 171 2.2988660002737065E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+00 @@ -54101,66 +88508,52 @@ H 1.208645 1.550506 -0.716648 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 10 -156.306484 -156.207553 -156.373243 -156.207253 0.22989 0.00276 0.00366 0.30377 5452.1 - ok +@neb 10 -156.306482 -156.207553 -156.373243 -156.207254 0.02297 0.00524 0.00694 0.03037 64.2 + + it,converged= 10 F @neb NEB calculation not converged +@neb Try increasing number of steps or...Try increasing the number of beads. +@neb +@neb Final NEB Path Energy +@neb Energy (au) +@neb -0.156E+03 * * +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : * * +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : * * +@neb : +@neb : +@neb : * * +@neb -0.156E+03 * * +@neb |....................................|....................................| +@neb 0.100E+01 0.550E+01 0.100E+02 +@neb Path - Task times cpu: 305.6s wall: 451.4s + Task times cpu: 51.1s wall: 51.1s NWChem Input Module ------------------- - nbeads,nbeads_exist= 10 10 - loading geom2=bead_000001:geom - nbeads,nbeads_exist= 10 10 - loading geom2=bead_000001:geom - nbeads,nbeads_exist= 10 10 - nbeads,nbeads_exist= 10 10 - loading geom2=bead_000001:geom - loading geom2=bead_000001:geom - loading geom2=bead_000002:geom - loading geom2=bead_000002:geom - loading geom2=bead_000002:geom - loading geom2=bead_000002:geom - loading geom2=bead_000003:geom - loading geom2=bead_000003:geom - loading geom2=bead_000003:geom - loading geom2=bead_000003:geom - loading geom2=bead_000004:geom - loading geom2=bead_000004:geom - loading geom2=bead_000004:geom - loading geom2=bead_000004:geom - loading geom2=bead_000005:geom - loading geom2=bead_000005:geom - loading geom2=bead_000005:geom - loading geom2=bead_000005:geom - loading geom2=bead_000006:geom - loading geom2=bead_000006:geom - loading geom2=bead_000006:geom - loading geom2=bead_000006:geom - loading geom2=bead_000007:geom - loading geom2=bead_000007:geom - loading geom2=bead_000007:geom - loading geom2=bead_000007:geom - loading geom2=bead_000008:geom - loading geom2=bead_000008:geom - loading geom2=bead_000008:geom - loading geom2=bead_000008:geom - loading geom2=bead_000009:geom - loading geom2=bead_000009:geom - loading geom2=bead_000009:geom - loading geom2=bead_000009:geom - loading geom2=bead_000010:geom - loading geom2=bead_000010:geom - loading geom2=bead_000010:geom - loading geom2=bead_000010:geom @zts @zts String method. @zts Temperature = 0.00000 @@ -54169,11 +88562,12 @@ H 1.208645 1.550506 -0.716648 @zts Maximum Time Steps = 10 @zts Number of replicas = 10 @zts Number of histories = 5 +@zts algorithm = 3 (QN Fixed Point - Damped Verlet) @zts String Interpolator = 1 @zts First Replica = frozen @zts Last Replica = frozen @zts -@zts Step xrms xmax E start E middle E end E max E average +@zts Step xrms xmax E start E middle E end E max E average Walltime string: running bead 1 NWChem DFT Module @@ -54183,6 +88577,16 @@ H 1.208645 1.550506 -0.716648 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -54199,9 +88603,9 @@ H 1.208645 1.550506 -0.716648 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -54230,7 +88634,7 @@ H 1.208645 1.550506 -0.716648 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -54242,322 +88646,576 @@ H 1.208645 1.550506 -0.716648 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 370.9 - Time prior to 1st pass: 370.9 + Time after variat. SCF: 64.5 + Time prior to 1st pass: 64.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215484 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.906D+05 #integrals = 8.737D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149108 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3732432177 -2.76D+02 2.65D-10 1.51D-16 372.5 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 2 -156.3732432177 -1.14D-13 8.71D-11 6.39D-18 373.0 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 3 -156.3732432177 -6.82D-13 1.61D-10 1.95D-17 373.3 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 4 -156.3732432177 7.96D-13 3.04D-10 6.66D-17 373.6 - d= 0,ls=0.0,diis 5 -156.3732432177 -1.65D-12 2.00D-10 2.35D-16 373.9 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3732432177 5.68D-14 1.07D-11 1.54D-19 374.3 - d= 0,ls=0.0,diis 7 -156.3732432177 5.68D-13 1.36D-11 2.14D-19 374.6 + d= 0,ls=0.0,diis 1 -155.2424994204 -2.75D+02 6.63D-02 2.22D+00 64.5 + d= 0,ls=0.0,diis 2 -156.2583946668 -1.02D+00 2.60D-02 6.49D-01 64.6 + d= 0,ls=0.0,diis 3 -156.2719991320 -1.36D-02 1.17D-02 7.08D-01 64.6 + d= 0,ls=0.0,diis 4 -156.3625187318 -9.05D-02 3.30D-03 2.62D-02 64.6 + d= 0,ls=0.0,diis 5 -156.3656203372 -3.10D-03 9.41D-04 2.63D-03 64.7 + d= 0,ls=0.0,diis 6 -156.3659838506 -3.64D-04 1.02D-04 2.43D-05 64.7 + d= 0,ls=0.0,diis 7 -156.3659870050 -3.15D-06 2.97D-05 3.65D-06 64.7 + d= 0,ls=0.0,diis 8 -156.3659874678 -4.63D-07 7.83D-06 1.42D-07 64.8 - Total DFT energy = -156.373243217696 - One electron energy = -444.503438925579 - Coulomb energy = 193.516841467502 - Exchange-Corr. energy = -24.588177069245 - Nuclear repulsion energy = 119.201531309626 + Total DFT energy = -156.365987467793 + One electron energy = -446.220122340358 + Coulomb energy = 194.388611197061 + Exchange-Corr. energy = -24.608574697148 + Nuclear repulsion energy = 120.074098372652 - Numeric. integr. density = 31.999996998667 + Numeric. integr. density = 31.999997654961 - Total iterative time = 3.6s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010166D+01 - MO Center= 5.8D-02, 1.5D+00, 2.1D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012607D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985097 10 C s + 10 0.985312 2 C s 11 0.110311 2 C s + 15 -0.096635 2 C s 30 0.033814 6 C s + 1 -0.029049 1 C s - Vector 5 Occ=2.000000D+00 E=-8.026552D-01 - MO Center= 2.4D-03, 6.0D-02, 8.8D-04, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011366D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 9.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333156 2 C s 6 0.239392 1 C s - 30 0.239392 6 C s 45 0.199233 10 C s - 11 0.171771 2 C s 10 -0.162039 2 C s + 1 0.980983 1 C s 2 0.112252 1 C s + 40 -0.099672 10 C s 6 -0.095408 1 C s + 10 0.026340 2 C s - Vector 6 Occ=2.000000D+00 E=-6.902402D-01 - MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00 + Vector 3 Occ=2.000000D+00 E=-1.011097D+01 + MO Center= 1.8D-01, 1.1D+00, -6.3D-01, r^2= 9.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.461690 1 C s 30 -0.461690 6 C s - 1 -0.151367 1 C s 25 0.151367 6 C s + 40 0.980995 10 C s 41 0.111901 10 C s + 1 0.098292 1 C s 45 -0.093483 10 C s - Vector 7 Occ=2.000000D+00 E=-6.783677D-01 - MO Center= 1.5D-02, 3.8D-01, 5.6D-03, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.009738D+01 + MO Center= 1.3D+00, -7.0D-01, 6.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.416777 10 C s 6 -0.292842 1 C s - 30 -0.292842 6 C s 13 0.195957 2 C py - 41 0.172647 10 C s 40 -0.163779 10 C s + 25 0.985207 6 C s 26 0.106666 6 C s + 30 -0.081978 6 C s 15 0.025778 2 C s - Vector 8 Occ=2.000000D+00 E=-5.206228D-01 - MO Center= 1.9D-02, 4.8D-01, 7.0D-03, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.085036D-01 + MO Center= 1.3D-01, -9.8D-02, 4.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464192 2 C s 45 -0.283502 10 C s - 43 -0.213976 10 C py 6 -0.185794 1 C s - 30 -0.185794 6 C s + 15 0.333077 2 C s 45 0.250078 10 C s + 6 0.225220 1 C s 30 0.193425 6 C s + 11 0.170896 2 C s 10 -0.162760 2 C s + 26 0.111426 6 C s 40 -0.104499 10 C s + 41 0.103123 10 C s 25 -0.100829 6 C s - Vector 9 Occ=2.000000D+00 E=-4.517955D-01 - MO Center= 1.8D-02, 4.6D-01, 6.7D-03, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.917589D-01 + MO Center= -5.8D-01, -1.2D-01, -9.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.273640 10 C px 12 0.209001 2 C px - 28 0.176579 6 C py 46 0.176862 10 C px - 4 -0.172365 1 C py 16 0.151821 2 C px + 6 0.514456 1 C s 45 -0.402995 10 C s + 1 -0.167802 1 C s 2 0.158471 1 C s + 40 0.131268 10 C s 41 -0.123103 10 C s + 12 -0.101975 2 C px 23 0.102087 5 H s + 13 -0.101173 2 C py 19 0.094592 3 H s - Vector 10 Occ=2.000000D+00 E=-4.432458D-01 - MO Center= 5.3D-03, 1.3D-01, 2.0D-03, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.785198D-01 + MO Center= 5.2D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.235281 2 C py 43 -0.218629 10 C py - 27 0.202522 6 C px 3 -0.194038 1 C px - 17 0.155646 2 C py 21 0.150686 4 H s - 36 0.150686 8 H s + 30 0.415018 6 C s 45 -0.353894 10 C s + 6 -0.206061 1 C s 26 0.173314 6 C s + 25 -0.164967 6 C s 12 0.151760 2 C px + 40 0.115460 10 C s 41 -0.110600 10 C s + 13 -0.100307 2 C py 34 0.098876 7 H s - Vector 11 Occ=2.000000D+00 E=-4.295957D-01 - MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.174839D-01 + MO Center= 4.3D-01, -2.5D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.250872 1 C pz 29 0.250869 6 C pz - 9 0.185103 1 C pz 33 0.185100 6 C pz - 14 0.159014 2 C pz + 15 0.471487 2 C s 30 -0.276071 6 C s + 45 -0.204755 10 C s 6 -0.186425 1 C s + 27 -0.179986 6 C px 3 0.149081 1 C px + 43 -0.145262 10 C py 11 0.136850 2 C s + 10 -0.133782 2 C s 36 -0.126577 8 H s - Vector 12 Occ=2.000000D+00 E=-3.842903D-01 - MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.516838D-01 + MO Center= 3.8D-01, -2.3D-01, 2.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.278985 1 C pz 29 -0.278979 6 C pz - 9 0.223250 1 C pz 33 -0.223246 6 C pz - 19 -0.161640 3 H s 23 0.161464 5 H s - 34 -0.161585 7 H s 38 0.161519 9 H s + 28 0.208611 6 C py 3 -0.155601 1 C px + 43 -0.154065 10 C py 34 -0.148631 7 H s + 36 0.134684 8 H s 32 0.129726 6 C py + 13 0.127145 2 C py 49 -0.127324 11 H s + 12 0.125649 2 C px 27 0.125841 6 C px - Vector 13 Occ=2.000000D+00 E=-3.691812D-01 - MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00 + Vector 10 Occ=2.000000D+00 E=-4.447717D-01 + MO Center= 2.5D-01, -1.4D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.202273 1 C py 42 0.199672 10 C px - 28 -0.190533 6 C py 21 0.174327 4 H s - 36 -0.174327 8 H s 22 0.164857 4 H s - 37 -0.164857 8 H s 27 -0.160166 6 C px - 8 0.158920 1 C py + 12 -0.186652 2 C px 42 -0.181541 10 C px + 27 0.179307 6 C px 4 0.170901 1 C py + 51 -0.150144 12 H s 30 0.143274 6 C s + 23 -0.141798 5 H s 43 -0.138349 10 C py + 46 -0.132637 10 C px 16 -0.128630 2 C px - Vector 14 Occ=2.000000D+00 E=-3.646667D-01 - MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00 + Vector 11 Occ=2.000000D+00 E=-4.388762D-01 + MO Center= -3.2D-01, 2.6D-01, -3.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.275639 2 C py 43 -0.247626 10 C py - 28 -0.233000 6 C py 4 -0.231139 1 C py - 8 -0.188483 1 C py 32 -0.188889 6 C py - 17 0.173355 2 C py + 44 0.241081 10 C pz 38 -0.172388 9 H s + 48 0.170265 10 C pz 4 0.162331 1 C py + 39 -0.151026 9 H s 21 0.134255 4 H s + 13 0.128054 2 C py 5 0.124904 1 C pz + 22 0.120109 4 H s 8 0.117981 1 C py - Vector 15 Occ=2.000000D+00 E=-3.344744D-01 - MO Center= 1.1D-02, 2.7D-01, 4.0D-03, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.898612D-01 + MO Center= -8.9D-01, -1.0D-01, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.293033 2 C px 3 -0.242682 1 C px - 27 -0.235254 6 C px 16 0.202515 2 C px - 7 -0.192689 1 C px 31 -0.187369 6 C px - 42 -0.185381 10 C px 46 -0.157728 10 C px - 50 0.153436 11 H s 52 -0.153436 12 H s + 5 0.289856 1 C pz 9 0.231220 1 C pz + 19 -0.199905 3 H s 20 -0.184892 3 H s + 44 -0.174295 10 C pz 21 0.150737 4 H s + 43 -0.143146 10 C py 48 -0.140316 10 C pz + 38 0.138398 9 H s 49 -0.136690 11 H s - Vector 16 Occ=2.000000D+00 E=-2.417088D-01 - MO Center= 2.5D-02, 6.3D-01, 9.2D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.704255D-01 + MO Center= -3.3D-01, -5.8D-01, 2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.377689 10 C pz 44 0.348775 10 C pz - 18 0.311063 2 C pz 14 0.308992 2 C pz + 4 0.211046 1 C py 27 -0.200147 6 C px + 23 -0.196088 5 H s 24 -0.182979 5 H s + 3 -0.174656 1 C px 8 0.172312 1 C py + 37 -0.144367 8 H s 21 0.143406 4 H s + 36 -0.144122 8 H s 22 0.141660 4 H s - Vector 17 Occ=0.000000D+00 E= 3.568434D-02 - MO Center= 2.2D-02, 5.6D-01, 8.2D-03, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.567032D-01 + MO Center= 1.8D-01, 5.6D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.639310 10 C pz 18 0.616699 2 C pz - 14 0.374323 2 C pz 44 -0.343146 10 C pz - 20 0.260005 3 H s 24 -0.259720 5 H s - 35 -0.259911 7 H s 39 0.259814 9 H s + 42 0.276547 10 C px 12 -0.236069 2 C px + 46 0.230369 10 C px 52 0.194835 12 H s + 51 0.191647 12 H s 3 0.185555 1 C px + 27 0.155525 6 C px 16 -0.145452 2 C px + 7 0.143144 1 C px 50 -0.142387 11 H s - Vector 18 Occ=0.000000D+00 E= 1.199232D-01 - MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00 + Vector 15 Occ=2.000000D+00 E=-3.323893D-01 + MO Center= 3.2D-01, -1.7D-01, 1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.236248 1 C s 30 1.236248 6 C s - 22 -0.695971 4 H s 37 -0.695971 8 H s - 45 0.662230 10 C s 20 -0.620472 3 H s - 24 -0.620665 5 H s 35 -0.620538 7 H s - 39 -0.620599 9 H s 50 -0.526109 11 H s + 13 0.263504 2 C py 43 -0.215798 10 C py + 44 0.186742 10 C pz 17 0.184298 2 C py + 35 0.172056 7 H s 47 -0.164319 10 C py + 3 -0.157091 1 C px 28 -0.157798 6 C py + 4 -0.155028 1 C py 34 0.154392 7 H s - Vector 19 Occ=0.000000D+00 E= 1.580406D-01 - MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.402017D-01 + MO Center= 6.1D-01, -3.8D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.780346 4 H s 37 -0.780346 8 H s - 8 0.757932 1 C py 32 0.733643 6 C py - 20 0.660931 3 H s 24 0.660607 5 H s - 35 0.661368 7 H s 39 0.660170 9 H s - 47 0.471390 10 C py 50 -0.453281 11 H s + 33 0.325940 6 C pz 29 0.299774 6 C pz + 18 0.287654 2 C pz 14 0.278143 2 C pz + 32 0.190199 6 C py 28 0.179793 6 C py + 39 0.134569 9 H s 17 0.127460 2 C py + 20 0.127502 3 H s 13 0.126105 2 C py - Vector 20 Occ=0.000000D+00 E= 1.658944D-01 - MO Center= 2.7D-02, 6.7D-01, 9.8D-03, r^2= 5.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.856808D-02 + MO Center= 5.1D-01, -3.8D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.956576 11 H s 52 -0.956576 12 H s - 46 0.824785 10 C px 31 0.559392 6 C px - 7 0.545516 1 C px 6 0.536494 1 C s - 30 -0.536495 6 C s 22 0.515854 4 H s - 37 -0.515853 8 H s 16 0.399230 2 C px + 18 0.548421 2 C pz 33 -0.546719 6 C pz + 20 0.351797 3 H s 14 0.329980 2 C pz + 32 -0.328621 6 C py 17 0.289816 2 C py + 29 -0.286311 6 C pz 39 0.281426 9 H s + 22 -0.209554 4 H s 50 -0.199828 11 H s - Vector 21 Occ=0.000000D+00 E= 1.829020D-01 - MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.172692D-01 + MO Center= -2.6D-01, 1.1D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.639426 1 C s 30 -1.639424 6 C s - 22 -0.812042 4 H s 37 0.812041 8 H s - 20 -0.757995 3 H s 24 -0.756754 5 H s - 35 0.757329 7 H s 39 0.757420 9 H s - 7 -0.330831 1 C px 31 -0.317385 6 C px + 45 1.238285 10 C s 6 1.219615 1 C s + 39 -0.699404 9 H s 22 -0.667968 4 H s + 50 -0.657538 11 H s 20 -0.636643 3 H s + 30 0.621341 6 C s 52 -0.612434 12 H s + 24 -0.604103 5 H s 37 -0.514488 8 H s - Vector 22 Occ=0.000000D+00 E= 1.944976D-01 - MO Center= 5.2D-02, 1.3D+00, 1.8D-02, r^2= 5.0D+00 + Vector 19 Occ=0.000000D+00 E= 1.533670D-01 + MO Center= 4.0D-02, 1.9D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.849397 10 C s 50 -1.092210 11 H s - 52 -1.092199 12 H s 6 -0.819540 1 C s - 30 -0.819544 6 C s 22 0.719054 4 H s - 37 0.719058 8 H s 17 -0.467921 2 C py - 47 0.363501 10 C py 8 -0.242852 1 C py + 52 0.874952 12 H s 24 0.830760 5 H s + 46 -0.798422 10 C px 39 -0.670792 9 H s + 50 -0.666925 11 H s 37 0.560816 8 H s + 22 -0.500516 4 H s 8 0.475475 1 C py + 30 -0.446459 6 C s 31 -0.432202 6 C px - Vector 23 Occ=0.000000D+00 E= 1.976049D-01 - MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00 + Vector 20 Occ=0.000000D+00 E= 1.689088D-01 + MO Center= 5.2D-01, -5.4D-01, 4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.977962 1 C pz 33 0.977911 6 C pz - 20 0.937384 3 H s 24 -0.937998 5 H s - 35 -0.937672 7 H s 39 0.937743 9 H s - 18 -0.572111 2 C pz 5 0.280203 1 C pz - 29 0.280179 6 C pz 48 0.239499 10 C pz + 35 1.017516 7 H s 37 -0.922592 8 H s + 24 0.734489 5 H s 32 0.675680 6 C py + 8 0.635494 1 C py 52 -0.489296 12 H s + 22 -0.418389 4 H s 50 0.398669 11 H s + 31 0.387925 6 C px 46 0.389801 10 C px - Vector 24 Occ=0.000000D+00 E= 2.036237D-01 - MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.827031D-01 + MO Center= -7.7D-01, 9.2D-02, -2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.991585 3 H s 24 -0.992546 5 H s - 35 0.991875 7 H s 39 -0.992246 9 H s - 9 0.940373 1 C pz 33 -0.940375 6 C pz - 5 0.243729 1 C pz 29 -0.243726 6 C pz + 6 1.800895 1 C s 45 -1.486657 10 C s + 22 -0.948810 4 H s 20 -0.860806 3 H s + 39 0.768654 9 H s 52 0.709590 12 H s + 24 -0.668099 5 H s 50 0.651625 11 H s + 7 -0.348944 1 C px 48 0.230234 10 C pz - Vector 25 Occ=0.000000D+00 E= 2.354605D-01 - MO Center= 8.4D-03, 2.1D-01, 3.3D-03, r^2= 6.2D+00 + Vector 22 Occ=0.000000D+00 E= 1.899689D-01 + MO Center= -1.5D-01, 3.1D-02, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.052050 4 H s 37 -1.052050 8 H s - 8 -0.881440 1 C py 32 0.858598 6 C py - 50 -0.748882 11 H s 52 0.748883 12 H s - 46 -0.634504 10 C px 20 -0.491806 3 H s - 24 -0.491218 5 H s 35 0.492258 7 H s + 39 0.930376 9 H s 30 0.925086 6 C s + 50 -0.813989 11 H s 20 0.739395 3 H s + 22 -0.687842 4 H s 48 0.668060 10 C pz + 37 -0.627344 8 H s 35 -0.551098 7 H s + 47 0.549380 10 C py 8 0.540784 1 C py - Vector 26 Occ=0.000000D+00 E= 2.484713D-01 - MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00 + Vector 23 Occ=0.000000D+00 E= 1.996106D-01 + MO Center= 5.3D-01, -2.0D-01, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.837244 2 C s 6 -1.078624 1 C s - 30 -1.078624 6 C s 7 -1.022470 1 C px - 31 0.989256 6 C px 17 -0.709716 2 C py - 45 -0.702431 10 C s 32 -0.453607 6 C py - 8 -0.376060 1 C py 47 0.363865 10 C py + 30 1.579324 6 C s 35 -0.956991 7 H s + 45 -0.916513 10 C s 37 -0.885312 8 H s + 52 0.723972 12 H s 22 0.622988 4 H s + 50 0.583984 11 H s 6 -0.562818 1 C s + 9 -0.562951 1 C pz 20 -0.501902 3 H s - Vector 27 Occ=0.000000D+00 E= 3.447343D-01 - MO Center= 9.0D-03, 2.2D-01, 3.3D-03, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.087310D-01 + MO Center= -8.7D-01, 1.7D-01, -5.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.336450 2 C px 46 -1.471682 10 C px - 6 1.121770 1 C s 30 -1.121770 6 C s - 50 -1.105533 11 H s 52 1.105533 12 H s - 32 -0.997830 6 C py 7 0.981951 1 C px - 8 0.925110 1 C py 31 0.905054 6 C px + 20 1.142866 3 H s 39 -0.991870 9 H s + 50 0.941863 11 H s 9 0.909736 1 C pz + 22 -0.841478 4 H s 48 -0.778080 10 C pz + 47 -0.484076 10 C py 15 0.332470 2 C s + 45 -0.301326 10 C s 8 0.297393 1 C py - Vector 28 Occ=0.000000D+00 E= 4.363893D-01 - MO Center= 4.7D-02, 1.2D+00, 1.7D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354169D-01 + MO Center= 1.8D-01, -2.5D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.065903 2 C py 47 2.878332 10 C py - 45 -2.848945 10 C s 15 2.338572 2 C s - 31 -0.876421 6 C px 7 0.842947 1 C px - 22 0.642759 4 H s 37 0.642759 8 H s - 8 -0.451511 1 C py 50 -0.432784 11 H s + 24 1.095507 5 H s 52 -0.978583 12 H s + 35 -0.855590 7 H s 46 0.801860 10 C px + 8 0.683208 1 C py 37 0.666287 8 H s + 45 0.632140 10 C s 22 -0.615956 4 H s + 50 0.584145 11 H s 7 -0.481241 1 C px - Vector 29 Occ=0.000000D+00 E= 6.484032D-01 - MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.568528D-01 + MO Center= -2.6D-01, -4.2D-02, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.561276 6 C px 7 0.528100 1 C px - 27 0.458378 6 C px 3 -0.435851 1 C px - 8 -0.435498 1 C py 32 -0.393517 6 C py - 21 0.361271 4 H s 36 0.361271 8 H s - 43 -0.347769 10 C py 4 0.298672 1 C py + 15 2.872238 2 C s 6 -1.093656 1 C s + 45 -1.093790 10 C s 7 -0.998461 1 C px + 47 1.000079 10 C py 30 -0.740640 6 C s + 16 -0.609847 2 C px 8 -0.547541 1 C py + 46 0.370802 10 C px 39 0.363898 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.447545D-01 + MO Center= 3.0D-01, -1.2D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.784303 2 C py 16 1.379203 2 C px + 7 1.270162 1 C px 45 -1.253146 10 C s + 32 -1.232013 6 C py 37 1.158810 8 H s + 47 1.145781 10 C py 6 1.137629 1 C s + 35 -1.104181 7 H s 18 -0.756161 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.336848D-01 + MO Center= 1.1D+00, -5.9D-01, 4.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.936388 6 C s 16 -2.589307 2 C px + 31 -2.451165 6 C px 15 -2.339248 2 C s + 17 1.307391 2 C py 32 1.161491 6 C py + 18 -1.132522 2 C pz 33 -0.966397 6 C pz + 8 -0.851774 1 C py 46 0.815550 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.499561D-01 + MO Center= -4.3D-01, 1.2D-01, -1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.585661 10 C px 8 0.580021 1 C py + 42 0.465678 10 C px 4 -0.459386 1 C py + 47 -0.375934 10 C py 9 -0.368728 1 C pz + 23 0.361957 5 H s 51 0.355479 12 H s + 15 -0.332839 2 C s 27 -0.289419 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.888885D-01 + MO Center= -3.7D-01, -5.7D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.061348 1 C px 3 -0.702463 1 C px + 16 0.650089 2 C px 32 -0.539652 6 C py + 46 -0.437587 10 C px 31 -0.413274 6 C px + 6 0.367289 1 C s 48 -0.337466 10 C pz + 27 0.330765 6 C px 15 -0.321521 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.081513D-01 + MO Center= 4.1D-01, -7.0D-02, 5.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.840831 10 C py 29 -0.614789 6 C pz + 9 0.584698 1 C pz 33 0.566644 6 C pz + 43 -0.443448 10 C py 17 0.404006 2 C py + 14 -0.378564 2 C pz 16 -0.324075 2 C px + 5 -0.285871 1 C pz 45 -0.278391 10 C s + + Vector 32 Occ=0.000000D+00 E= 7.192706D-01 + MO Center= 1.6D-01, 1.9D-01, -2.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.712691 2 C px 47 -0.685247 10 C py + 48 0.628145 10 C pz 8 0.620444 1 C py + 15 -0.548378 2 C s 7 0.496871 1 C px + 43 0.498768 10 C py 44 -0.481550 10 C pz + 30 -0.439114 6 C s 18 0.406680 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.673557D-01 + MO Center= -2.2D-01, 1.7D-01, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.939139 10 C pz 9 -0.677214 1 C pz + 47 0.662005 10 C py 44 -0.601664 10 C pz + 8 -0.578258 1 C py 5 0.429889 1 C pz + 18 -0.398075 2 C pz 38 0.347392 9 H s + 19 -0.333256 3 H s 21 0.307785 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.169996D-01 + MO Center= 5.2D-01, -2.0D-01, 2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.674979 2 C px 30 -0.665999 6 C s + 17 -0.642717 2 C py 33 0.594775 6 C pz + 32 0.566841 6 C py 29 -0.533652 6 C pz + 28 -0.508267 6 C py 48 -0.502828 10 C pz + 9 -0.408264 1 C pz 45 0.356719 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.419409D-01 + MO Center= 3.6D-01, 8.2D-02, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.896965 2 C px 17 0.716690 2 C py + 13 -0.662334 2 C py 47 0.608856 10 C py + 30 -0.599731 6 C s 9 -0.494912 1 C pz + 8 0.484686 1 C py 33 -0.424198 6 C pz + 6 0.419337 1 C s 51 -0.410807 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.541890D-01 + MO Center= 9.9D-01, -4.7D-01, 5.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.659985 8 H s 12 0.600365 2 C px + 7 -0.594061 1 C px 16 -0.505260 2 C px + 31 -0.496628 6 C px 34 0.464019 7 H s + 30 -0.419690 6 C s 27 0.400440 6 C px + 17 -0.384547 2 C py 33 -0.351959 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.773028D-01 + MO Center= -1.4D-01, -4.6D-01, 2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.534822 2 C pz 9 -0.947731 1 C pz + 30 -0.777356 6 C s 16 0.737456 2 C px + 45 0.702903 10 C s 14 -0.668427 2 C pz + 46 -0.613918 10 C px 17 -0.600849 2 C py + 47 -0.548148 10 C py 7 -0.543105 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.321815D-01 + MO Center= -1.8D-01, -2.8D-02, -8.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.203652 1 C py 16 1.166547 2 C px + 17 -1.126155 2 C py 48 1.022084 10 C pz + 30 -0.890912 6 C s 46 -0.804899 10 C px + 47 0.730420 10 C py 22 -0.706527 4 H s + 50 -0.709616 11 H s 9 0.697824 1 C pz + + Vector 39 Occ=0.000000D+00 E= 9.782774D-01 + MO Center= -6.8D-01, -3.9D-02, -2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.872403 2 C px 30 -0.814102 6 C s + 18 0.740791 2 C pz 9 -0.646387 1 C pz + 20 -0.618020 3 H s 8 0.555757 1 C py + 19 0.541514 3 H s 17 -0.500955 2 C py + 38 0.470220 9 H s 21 0.464599 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.925070D-01 + MO Center= 2.2D-01, 1.7D-01, -1.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.461293 10 C px 17 -1.009209 2 C py + 16 -0.963023 2 C px 52 -0.932734 12 H s + 6 -0.798375 1 C s 9 -0.759379 1 C pz + 8 0.719865 1 C py 42 -0.704698 10 C px + 37 -0.693376 8 H s 24 0.669401 5 H s + + Vector 41 Occ=0.000000D+00 E= 1.041808D+00 + MO Center= -6.0D-01, -5.7D-02, -2.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.833696 3 H s 18 0.694610 2 C pz + 19 -0.631578 3 H s 37 -0.555936 8 H s + 21 0.516718 4 H s 39 0.516136 9 H s + 50 -0.516667 11 H s 31 0.511824 6 C px + 49 0.483760 11 H s 22 -0.468895 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.057624D+00 + MO Center= 6.0D-01, -4.5D-01, 4.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.360166 6 C py 37 -1.226973 8 H s + 35 1.209697 7 H s 31 0.897613 6 C px + 22 0.788988 4 H s 46 -0.789960 10 C px + 28 -0.669309 6 C py 8 -0.607286 1 C py + 52 0.553324 12 H s 33 -0.538620 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.085150D+00 + MO Center= -1.4D-01, 5.1D-02, -5.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.883686 9 H s 20 -0.716426 3 H s + 51 0.691754 12 H s 38 -0.601007 9 H s + 23 -0.577739 5 H s 16 0.567546 2 C px + 19 0.530771 3 H s 52 -0.531664 12 H s + 46 -0.462059 10 C px 6 0.432732 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.087450D+00 + MO Center= -7.2D-01, 1.5D-01, -7.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.780244 4 H s 39 0.735935 9 H s + 50 -0.733066 11 H s 49 0.632512 11 H s + 21 -0.625005 4 H s 32 -0.588208 6 C py + 23 0.578546 5 H s 9 -0.568740 1 C pz + 20 -0.504619 3 H s 31 -0.456620 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.117262D+00 + MO Center= -1.7D-01, -3.6D-01, 1.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.112822 5 H s 23 -0.765123 5 H s + 51 -0.655557 12 H s 30 0.620808 6 C s + 35 -0.598069 7 H s 52 0.565613 12 H s + 6 -0.555308 1 C s 16 -0.463400 2 C px + 49 0.434676 11 H s 9 -0.425258 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.145069D+00 + MO Center= 2.7D-01, 4.9D-01, -2.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.093291 10 C py 52 -1.009502 12 H s + 17 0.906189 2 C py 16 -0.891380 2 C px + 31 -0.790350 6 C px 18 -0.653510 2 C pz + 37 0.634826 8 H s 50 -0.588200 11 H s + 6 -0.573135 1 C s 46 0.534361 10 C px + + Vector 47 Occ=0.000000D+00 E= 1.165845D+00 + MO Center= -1.2D-01, -2.3D-01, 1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.512533 2 C px 30 -1.531070 6 C s + 31 1.296510 6 C px 17 -1.173373 2 C py + 18 1.024003 2 C pz 45 0.909571 10 C s + 8 0.834483 1 C py 35 -0.654723 7 H s + 12 -0.607654 2 C px 15 0.605648 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431420D+00 + MO Center= 5.0D-01, -3.5D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.356521 6 C s 26 -1.269017 6 C s + 11 -0.927296 2 C s 15 0.878912 2 C s + 16 -0.866646 2 C px 37 -0.635417 8 H s + 35 -0.606656 7 H s 2 -0.555107 1 C s + 45 0.531630 10 C s 41 -0.513930 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514387D+00 + MO Center= 6.8D-01, -4.6D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.102216 2 C py 32 -2.260658 6 C py + 16 2.242288 2 C px 45 -1.642945 10 C s + 31 -1.461067 6 C px 18 -1.353778 2 C pz + 6 1.330095 1 C s 33 1.050353 6 C pz + 35 -0.823038 7 H s 7 0.817236 1 C px + + Vector 50 Occ=0.000000D+00 E= 1.756291D+00 + MO Center= 4.0D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.562380 6 C s 6 -2.259654 1 C s + 16 -1.804521 2 C px 45 -1.768395 10 C s + 15 -1.556622 2 C s 26 -1.270152 6 C s + 2 1.015719 1 C s 41 0.974617 10 C s + 31 -0.813411 6 C px 32 0.744404 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.898170D+00 + MO Center= 1.8D-01, 3.2D-02, 3.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.146692 2 C s 45 -3.003842 10 C s + 30 -2.485455 6 C s 6 -2.067339 1 C s + 11 -1.656694 2 C s 41 1.065727 10 C s + 2 0.717731 1 C s 31 0.669261 6 C px + 47 0.597460 10 C py 16 0.529582 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.047201D+00 + MO Center= -5.9D-01, 5.3D-02, -1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.332410 1 C s 45 -3.766474 10 C s + 17 2.176623 2 C py 16 1.663460 2 C px + 2 -1.569691 1 C s 41 1.422658 10 C s + 18 -0.831997 2 C pz 7 0.818732 1 C px + 47 0.779976 10 C py 32 -0.748741 6 C py center of mass -------------- - x = 0.00180087 y = 0.04502249 z = 0.00066008 + x = 0.16164811 y = -0.23647184 z = 0.10727350 moments of inertia (a.u.) ------------------ - 201.196423322045 0.342063825592 19.037135197264 - 0.342063825592 216.739320386373 -3.315896106285 - 19.037135197264 -3.315896106285 391.522915830328 + 207.823672786277 -23.165995600798 -21.416955486769 + -23.165995600798 246.846944232850 73.420212137775 + -21.416955486769 73.420212137775 340.049155610363 Multipole analysis of the density --------------------------------- @@ -54566,19 +89224,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.007890 -0.003945 -0.003945 0.000000 - 1 0 1 0 -0.197198 -0.098599 -0.098599 -0.000000 - 1 0 0 1 -0.002914 -0.001457 -0.001457 -0.000000 + 1 1 0 0 -0.161338 -2.118813 -2.118813 4.076287 + 1 0 1 0 0.047643 3.613035 3.613035 -7.178426 + 1 0 0 1 -0.099104 -1.408934 -1.408934 2.718764 - 2 2 0 0 -18.856011 -76.172992 -76.172992 133.489973 - 2 1 1 0 -0.006489 0.150941 0.150941 -0.308371 - 2 1 0 1 -0.201907 5.955286 5.955286 -12.112479 - 2 0 2 0 -19.092299 -70.214264 -70.214264 121.336229 - 2 0 1 1 0.034132 -1.021121 -1.021121 2.076375 - 2 0 0 2 -20.874039 -16.642309 -16.642309 12.410579 + 2 2 0 0 -19.156736 -71.290879 -71.290879 123.425022 + 2 1 1 0 0.414806 -7.179637 -7.179637 14.774080 + 2 1 0 1 0.032518 -6.514211 -6.514211 13.060941 + 2 0 2 0 -19.478907 -60.041325 -60.041325 100.603742 + 2 0 1 1 -0.475948 23.057253 23.057253 -46.590454 + 2 0 0 2 -20.493923 -30.377693 -30.377693 40.261463 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -54599,27 +89318,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.457175 -1.199506 0.220930 -0.000038 0.000049 0.000004 - 2 C 0.009778 0.244424 0.003594 -0.000000 -0.000007 -0.000001 - 3 H -2.749358 -2.391548 -1.452883 0.000013 -0.000015 0.000010 - 4 H -4.068302 0.082635 0.405727 0.000004 -0.000009 0.000001 - 5 H -2.418913 -2.455680 1.872750 0.000013 -0.000018 -0.000016 - 6 C 2.353812 -1.384911 -0.258694 0.000042 0.000046 -0.000001 - 7 H 2.547457 -2.645466 1.378826 -0.000015 -0.000015 -0.000011 - 8 H 4.062470 -0.230675 -0.407001 -0.000004 -0.000008 -0.000000 - 9 H 2.217678 -2.584608 -1.946935 -0.000013 -0.000016 0.000014 - 10 C 0.110544 2.763990 0.040386 -0.000000 0.000001 -0.000001 - 11 H -1.582420 3.907580 0.229291 -0.000011 -0.000004 0.000001 - 12 H 1.889630 3.773778 -0.117073 0.000011 -0.000005 -0.000001 + 1 C -2.260971 -1.549370 0.356206 -0.000093 0.000815 -0.002990 + 2 C 0.301251 -0.280086 0.271513 -0.001160 0.001569 -0.004450 + 3 H -2.902546 -2.094081 -1.548082 -0.002578 -0.001486 -0.000827 + 4 H -3.690208 -0.265326 1.129159 0.000719 -0.000246 -0.001303 + 5 H -2.181468 -3.248200 1.518862 0.001741 0.002530 -0.001587 + 6 C 2.417994 -1.318080 1.126411 -0.000912 0.000133 -0.008718 + 7 H 2.388459 -3.063732 2.175400 -0.003044 0.006675 -0.000203 + 8 H 4.212520 -0.353243 0.901379 -0.001519 0.001592 -0.001947 + 9 H 0.060693 1.367491 -3.105131 0.008372 -0.021580 0.009164 + 10 C 0.373943 2.135848 -1.204161 -0.002050 0.003387 0.001824 + 11 H -1.033147 3.502098 -0.499028 0.001422 0.004784 0.011405 + 12 H 2.228682 3.046693 -1.153609 -0.000900 0.001828 -0.000369 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 1 energy= -156.373243 + string: finished bead 1 energy= -156.365987 string: running bead 2 NWChem DFT Module @@ -54629,6 +89348,16 @@ string: finished bead 1 energy= -156.373243 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -54645,9 +89374,9 @@ string: finished bead 1 energy= -156.373243 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -54676,7 +89405,7 @@ string: finished bead 1 energy= -156.373243 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -54688,315 +89417,575 @@ string: finished bead 1 energy= -156.373243 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 375.2 - Time prior to 1st pass: 375.2 + Time after variat. SCF: 65.1 + Time prior to 1st pass: 65.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215448 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.924D+05 #integrals = 8.781D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148966 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3650788254 -2.76D+02 1.25D-03 3.59D-03 376.4 - d= 0,ls=0.0,diis 2 -156.3660220546 -9.43D-04 1.84D-04 3.27D-05 376.7 - d= 0,ls=0.0,diis 3 -156.3660328702 -1.08D-05 5.85D-05 6.61D-06 377.0 - d= 0,ls=0.0,diis 4 -156.3660334576 -5.87D-07 2.61D-05 2.72D-06 377.3 - d= 0,ls=0.0,diis 5 -156.3660338062 -3.49D-07 7.96D-06 1.88D-07 377.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3660338312 -2.50D-08 1.64D-06 6.21D-09 377.8 - d= 0,ls=0.0,diis 7 -156.3660338321 -9.01D-10 3.30D-07 1.06D-10 378.1 + d= 0,ls=0.0,diis 1 -155.2790516838 -2.76D+02 6.69D-02 2.15D+00 65.1 + d= 0,ls=0.0,diis 2 -156.2362715915 -9.57D-01 2.75D-02 7.81D-01 65.2 + d= 0,ls=0.0,diis 3 -156.2710477787 -3.48D-02 1.19D-02 7.13D-01 65.2 + d= 0,ls=0.0,diis 4 -156.3622906690 -9.12D-02 3.45D-03 2.84D-02 65.2 + d= 0,ls=0.0,diis 5 -156.3656700465 -3.38D-03 9.35D-04 2.66D-03 65.3 + d= 0,ls=0.0,diis 6 -156.3660360649 -3.66D-04 1.02D-04 2.45D-05 65.3 + d= 0,ls=0.0,diis 7 -156.3660392112 -3.15D-06 2.93D-05 3.52D-06 65.3 + d= 0,ls=0.0,diis 8 -156.3660396461 -4.35D-07 7.89D-06 1.38D-07 65.4 - Total DFT energy = -156.366033832107 - One electron energy = -446.216584887902 - Coulomb energy = 194.387609178492 - Exchange-Corr. energy = -24.608677874877 - Nuclear repulsion energy = 120.071619752179 + Total DFT energy = -156.366039646096 + One electron energy = -447.081119139886 + Coulomb energy = 194.833786764748 + Exchange-Corr. energy = -24.638504080369 + Nuclear repulsion energy = 120.519796809411 - Numeric. integr. density = 31.999998725141 + Numeric. integr. density = 32.000004513733 - Total iterative time = 2.9s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009740D+01 - MO Center= 5.5D-02, 1.5D+00, 1.2D-03, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012476D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985206 10 C s + 10 0.985466 2 C s 11 0.110356 2 C s + 15 -0.096994 2 C s 30 0.034144 6 C s + 1 -0.025219 1 C s - Vector 5 Occ=2.000000D+00 E=-8.084799D-01 - MO Center= 4.3D-02, 5.3D-02, 1.2D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011066D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 6.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333038 2 C s 30 0.250080 6 C s - 6 0.225237 1 C s 45 0.193484 10 C s - 11 0.170907 2 C s 10 -0.162757 2 C s + 1 0.983430 1 C s 2 0.112605 1 C s + 6 -0.096161 1 C s 40 -0.072152 10 C s - Vector 6 Occ=2.000000D+00 E=-6.917516D-01 - MO Center= -3.2D-01, -5.7D-01, 3.7D-02, r^2= 2.7D+00 + Vector 3 Occ=2.000000D+00 E=-1.010699D+01 + MO Center= 1.9D-01, 1.1D+00, -6.3D-01, r^2= 6.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.514122 1 C s 30 -0.403531 6 C s - 1 -0.167690 1 C s 2 0.158364 1 C s + 40 0.983400 10 C s 41 0.112476 10 C s + 45 -0.095367 10 C s 1 0.070875 1 C s - Vector 7 Occ=2.000000D+00 E=-6.785307D-01 - MO Center= 2.1D-01, 4.2D-01, -1.3D-03, r^2= 2.7D+00 + Vector 4 Occ=2.000000D+00 E=-1.009596D+01 + MO Center= 1.3D+00, -6.9D-01, 6.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.415034 10 C s 30 -0.353325 6 C s - 6 -0.206879 1 C s 13 0.199806 2 C py - 41 0.173333 10 C s 40 -0.164981 10 C s + 25 0.985147 6 C s 26 0.106708 6 C s + 30 -0.082306 6 C s 15 0.025962 2 C s - Vector 8 Occ=2.000000D+00 E=-5.174951D-01 - MO Center= 4.3D-02, 4.3D-01, 2.9D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.101921D-01 + MO Center= 1.2D-01, -8.5D-02, 3.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.471464 2 C s 45 -0.276110 10 C s - 43 -0.208491 10 C py 30 -0.204675 6 C s - 6 -0.186397 1 C s 3 0.150861 1 C px - 27 -0.150072 6 C px + 15 0.330950 2 C s 45 0.255050 10 C s + 6 0.224851 1 C s 30 0.190691 6 C s + 11 0.170507 2 C s 10 -0.162403 2 C s + 26 0.110391 6 C s 40 -0.106531 10 C s + 41 0.105061 10 C s 25 -0.099866 6 C s - Vector 9 Occ=2.000000D+00 E=-4.516686D-01 - MO Center= 3.1D-02, 3.9D-01, 5.6D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.943842D-01 + MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.264749 10 C px 12 0.194076 2 C px - 46 0.168831 10 C px 4 -0.163633 1 C py - 28 0.158823 6 C py + 6 0.510024 1 C s 45 -0.409803 10 C s + 1 -0.166880 1 C s 2 0.157625 1 C s + 40 0.133677 10 C s 41 -0.125434 10 C s + 13 -0.103608 2 C py 23 0.102918 5 H s + 12 -0.096355 2 C px 21 0.095597 4 H s - Vector 10 Occ=2.000000D+00 E=-4.447794D-01 - MO Center= 5.9D-02, 1.9D-01, 1.4D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.801781D-01 + MO Center= 5.0D-01, -1.6D-01, 1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.227346 2 C py 43 -0.224499 10 C py - 27 0.201578 6 C px 3 -0.181258 1 C px - 17 0.156902 2 C py 36 0.150052 8 H s + 30 0.415409 6 C s 45 -0.341044 10 C s + 6 -0.217633 1 C s 26 0.174328 6 C s + 25 -0.165907 6 C s 12 0.153929 2 C px + 40 0.111341 10 C s 41 -0.106710 10 C s + 34 0.099823 7 H s 13 -0.097551 2 C py - Vector 11 Occ=2.000000D+00 E=-4.388498D-01 - MO Center= 1.7D-01, -6.1D-01, -4.7D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.186839D-01 + MO Center= 4.3D-01, -2.5D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.268129 6 C pz 5 0.194640 1 C pz - 33 0.194013 6 C pz 38 -0.172186 9 H s - 39 -0.150896 9 H s + 15 0.470687 2 C s 30 -0.277035 6 C s + 45 -0.205940 10 C s 6 -0.179773 1 C s + 27 -0.178469 6 C px 3 0.148801 1 C px + 43 -0.146102 10 C py 11 0.137383 2 C s + 10 -0.134022 2 C s 36 -0.126110 8 H s - Vector 12 Occ=2.000000D+00 E=-3.898555D-01 - MO Center= -4.4D-01, -9.0D-01, -5.0D-02, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-4.530087D-01 + MO Center= 4.0D-01, -2.5D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.313890 1 C pz 9 0.249987 1 C pz - 29 -0.228926 6 C pz 19 -0.200371 3 H s - 33 -0.186922 6 C pz 20 -0.185348 3 H s + 28 0.218556 6 C py 3 -0.161077 1 C px + 34 -0.156867 7 H s 12 0.141349 2 C px + 43 -0.137694 10 C py 32 0.135224 6 C py + 36 0.128033 8 H s 13 0.126040 2 C py + 42 0.125721 10 C px 35 -0.124746 7 H s - Vector 13 Occ=2.000000D+00 E=-3.704326D-01 - MO Center= -6.5D-01, -1.4D-02, 1.4D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.461166D-01 + MO Center= 2.3D-01, -9.7D-02, 4.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.286998 1 C py 8 0.227557 1 C py - 21 0.195884 4 H s 42 0.186651 10 C px - 22 0.182796 4 H s + 27 0.183075 6 C px 12 -0.169723 2 C px + 42 -0.164846 10 C px 43 -0.159946 10 C py + 4 0.156975 1 C py 51 -0.147836 12 H s + 5 -0.142972 1 C pz 23 -0.140593 5 H s + 30 0.139991 6 C s 14 -0.127819 2 C pz - Vector 14 Occ=2.000000D+00 E=-3.566771D-01 - MO Center= 6.8D-01, -3.1D-01, -4.8D-04, r^2= 2.8D+00 + Vector 11 Occ=2.000000D+00 E=-4.408707D-01 + MO Center= -3.4D-01, 2.6D-01, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.269684 6 C py 13 -0.232510 2 C py - 32 0.220025 6 C py 43 0.204199 10 C py - 37 0.194880 8 H s 36 0.191695 8 H s - 3 0.158422 1 C px + 44 0.241599 10 C pz 4 0.177277 1 C py + 48 0.168689 10 C pz 38 -0.167715 9 H s + 39 -0.143857 9 H s 21 0.134413 4 H s + 13 0.131978 2 C py 8 0.127683 1 C py + 49 0.122063 11 H s 22 0.119281 4 H s - Vector 15 Occ=2.000000D+00 E=-3.324173D-01 - MO Center= 7.0D-02, 2.7D-01, 1.6D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.914576D-01 + MO Center= -9.1D-01, -1.1D-01, -2.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.288281 2 C px 3 -0.215312 1 C px - 27 -0.212834 6 C px 16 0.202553 2 C px - 42 -0.182581 10 C px 7 -0.176204 1 C px - 28 0.175804 6 C py 50 0.172150 11 H s - 31 -0.163334 6 C px 46 -0.155369 10 C px + 5 0.291647 1 C pz 9 0.231249 1 C pz + 19 -0.200082 3 H s 20 -0.183105 3 H s + 44 -0.178769 10 C pz 21 0.155758 4 H s + 48 -0.142427 10 C pz 38 0.139342 9 H s + 43 -0.139934 10 C py 22 0.138604 4 H s - Vector 16 Occ=2.000000D+00 E=-2.402288D-01 - MO Center= 2.1D-02, 6.6D-01, 4.7D-04, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.715804D-01 + MO Center= -3.2D-01, -5.7D-01, 2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376137 10 C pz 44 0.348397 10 C pz - 18 0.315840 2 C pz 14 0.309314 2 C pz + 4 0.212794 1 C py 27 -0.199413 6 C px + 23 -0.198100 5 H s 24 -0.183282 5 H s + 8 0.172709 1 C py 3 -0.170225 1 C px + 36 -0.143379 8 H s 37 -0.142874 8 H s + 21 0.140248 4 H s 5 -0.139280 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.854510D-02 - MO Center= -2.6D-02, 5.7D-01, 2.6D-03, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.574857D-01 + MO Center= 2.0D-01, 5.5D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.639335 10 C pz 18 0.631593 2 C pz - 14 0.377258 2 C pz 20 0.352562 3 H s - 44 -0.336527 10 C pz 39 0.280605 9 H s - 24 -0.208526 5 H s 35 -0.200632 7 H s + 42 0.276871 10 C px 12 -0.236570 2 C px + 46 0.231328 10 C px 52 0.191902 12 H s + 51 0.190236 12 H s 3 0.183655 1 C px + 27 0.156504 6 C px 16 -0.146790 2 C px + 7 0.141632 1 C px 50 -0.141329 11 H s - Vector 18 Occ=0.000000D+00 E= 1.172879D-01 - MO Center= 5.8D-02, -4.5D-01, -3.5D-02, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.335129D-01 + MO Center= 3.3D-01, -1.8D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.238148 6 C s 6 1.219915 1 C s - 39 -0.699019 9 H s 24 -0.668082 5 H s - 35 -0.656973 7 H s 20 -0.636260 3 H s - 45 0.621838 10 C s 37 -0.612914 8 H s - 22 -0.605000 4 H s 52 -0.514712 12 H s + 13 0.260888 2 C py 43 -0.217123 10 C py + 17 0.180041 2 C py 44 0.180058 10 C pz + 35 0.171985 7 H s 47 -0.165166 10 C py + 3 -0.163261 1 C px 28 -0.160261 6 C py + 34 0.156162 7 H s 4 -0.152664 1 C py - Vector 19 Occ=0.000000D+00 E= 1.534079D-01 - MO Center= 2.7D-01, -2.1D-01, 1.5D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.404056D-01 + MO Center= 6.1D-01, -3.7D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.876175 8 H s 22 0.827953 4 H s - 32 -0.729410 6 C py 35 -0.672859 7 H s - 39 -0.667710 9 H s 8 -0.656624 1 C py - 52 0.562676 12 H s 24 -0.497066 5 H s - 47 -0.472780 10 C py 45 -0.445709 10 C s + 33 0.325571 6 C pz 29 0.299588 6 C pz + 18 0.285782 2 C pz 14 0.277165 2 C pz + 32 0.190482 6 C py 28 0.179924 6 C py + 39 0.133247 9 H s 17 0.130073 2 C py + 13 0.128757 2 C py 20 0.126187 3 H s - Vector 20 Occ=0.000000D+00 E= 1.689348D-01 - MO Center= -2.1D-01, 7.3D-01, 1.1D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 4.009776D-02 + MO Center= 5.1D-01, -3.7D-01, 2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.016401 11 H s 52 -0.924723 12 H s - 46 0.845351 10 C px 22 0.739167 4 H s - 7 0.677106 1 C px 31 0.483243 6 C px - 37 -0.484510 8 H s 24 -0.430830 5 H s - 35 0.384397 7 H s 16 0.346675 2 C px + 18 0.551966 2 C pz 33 -0.549477 6 C pz + 20 0.344015 3 H s 14 0.330478 2 C pz + 32 -0.330620 6 C py 17 0.294057 2 C py + 29 -0.286869 6 C pz 39 0.271232 9 H s + 22 -0.214398 4 H s 50 -0.208347 11 H s - Vector 21 Occ=0.000000D+00 E= 1.827188D-01 - MO Center= -2.1D-01, -8.8D-01, -3.0D-03, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.200502D-01 + MO Center= -2.2D-01, 7.2D-02, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.800673 1 C s 30 -1.487236 6 C s - 24 -0.947352 5 H s 20 -0.861414 3 H s - 39 0.770720 9 H s 37 0.709903 8 H s - 22 -0.668433 4 H s 35 0.650123 7 H s - 8 -0.281156 1 C py 16 0.279303 2 C px + 6 1.258686 1 C s 45 1.236227 10 C s + 39 -0.671696 9 H s 22 -0.666451 4 H s + 52 -0.653655 12 H s 20 -0.645171 3 H s + 24 -0.640227 5 H s 30 0.641911 6 C s + 50 -0.638464 11 H s 37 -0.543049 8 H s - Vector 22 Occ=0.000000D+00 E= 1.898909D-01 - MO Center= 7.0D-02, -3.6D-01, -1.8D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.562726D-01 + MO Center= 3.3D-02, 2.9D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.928236 9 H s 45 0.924809 10 C s - 33 0.905231 6 C pz 35 -0.813324 7 H s - 20 0.744207 3 H s 9 0.718660 1 C pz - 24 -0.686733 5 H s 52 -0.611831 12 H s - 50 -0.568351 11 H s 18 -0.464962 2 C pz + 52 -0.909560 12 H s 46 0.833903 10 C px + 24 -0.744954 5 H s 50 0.702015 11 H s + 39 0.670799 9 H s 37 -0.587130 8 H s + 22 0.567123 4 H s 20 0.483088 3 H s + 31 0.443601 6 C px 8 -0.439317 1 C py - Vector 23 Occ=0.000000D+00 E= 1.996740D-01 - MO Center= 1.4D-01, 5.6D-01, 1.7D-01, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.707081D-01 + MO Center= 4.9D-01, -6.5D-01, 5.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.581217 10 C s 50 -0.952527 11 H s - 30 -0.922750 6 C s 52 -0.892504 12 H s - 37 0.729183 8 H s 24 0.607103 5 H s - 35 0.600538 7 H s 9 -0.586809 1 C pz - 6 -0.562412 1 C s 33 -0.509224 6 C pz + 35 1.045355 7 H s 37 -0.911987 8 H s + 24 0.817673 5 H s 32 0.691889 6 C py + 8 0.671341 1 C py 52 -0.460565 12 H s + 22 -0.398078 4 H s 33 -0.385850 6 C pz + 31 0.374787 6 C px 46 0.337964 10 C px - Vector 24 Occ=0.000000D+00 E= 2.086649D-01 - MO Center= -1.7D-01, -1.1D+00, -1.6D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.866057D-01 + MO Center= -7.7D-01, 1.4D-01, -2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.146855 3 H s 9 0.990435 1 C pz - 39 -0.988039 9 H s 35 0.931348 7 H s - 33 -0.913358 6 C pz 24 -0.852294 5 H s - 15 0.341271 2 C s 30 -0.292341 6 C s - 37 0.267342 8 H s 5 0.255947 1 C pz + 6 1.836187 1 C s 45 -1.589917 10 C s + 22 -0.889777 4 H s 20 -0.867421 3 H s + 50 0.793229 11 H s 39 0.762357 9 H s + 24 -0.712710 5 H s 52 0.685116 12 H s + 7 -0.292123 1 C px 47 -0.250399 10 C py - Vector 25 Occ=0.000000D+00 E= 2.354703D-01 - MO Center= -1.1D-01, 2.6D-01, 1.5D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.931481D-01 + MO Center= -1.4D-02, -4.4D-02, -2.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.095795 4 H s 37 -0.978992 8 H s - 32 0.868754 6 C py 8 -0.855750 1 C py - 50 -0.853119 11 H s 52 0.669166 12 H s - 46 -0.629148 10 C px 30 0.626010 6 C s - 24 -0.613683 5 H s 35 0.591316 7 H s + 30 1.052717 6 C s 39 0.924499 9 H s + 20 0.735805 3 H s 50 -0.718437 11 H s + 22 -0.701763 4 H s 37 -0.697072 8 H s + 35 -0.627302 7 H s 48 0.627125 10 C pz + 45 -0.598460 10 C s 8 0.516542 1 C py - Vector 26 Occ=0.000000D+00 E= 2.568755D-01 - MO Center= -8.6D-02, -3.4D-01, -6.6D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.012643D-01 + MO Center= 3.6D-01, -1.6D-01, 3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.872973 2 C s 6 -1.092042 1 C s - 30 -1.094835 6 C s 31 1.088550 6 C px - 7 -0.981476 1 C px 45 -0.741717 10 C s - 17 -0.698868 2 C py 8 -0.576234 1 C py - 47 0.371420 10 C py 39 0.367697 9 H s + 30 1.513889 6 C s 35 -0.899891 7 H s + 37 -0.856914 8 H s 45 -0.804936 10 C s + 22 0.748348 4 H s 52 0.677692 12 H s + 6 -0.620014 1 C s 9 -0.610262 1 C pz + 50 0.597383 11 H s 20 -0.538883 3 H s - Vector 27 Occ=0.000000D+00 E= 3.447692D-01 - MO Center= 1.0D-01, 2.3D-01, 9.8D-03, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.125100D-01 + MO Center= -8.4D-01, 2.4D-01, -5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.367305 2 C px 46 -1.499399 10 C px - 30 -1.253481 6 C s 52 1.158363 12 H s - 6 1.136830 1 C s 50 -1.104342 11 H s - 31 0.972236 6 C px 7 0.962257 1 C px - 32 -0.945595 6 C py 8 0.916055 1 C py + 20 1.119618 3 H s 39 -1.090676 9 H s + 50 0.982896 11 H s 9 0.876605 1 C pz + 48 -0.844457 10 C pz 22 -0.836364 4 H s + 47 -0.498736 10 C py 15 0.338527 2 C s + 8 0.302090 1 C py 7 -0.252516 1 C px - Vector 28 Occ=0.000000D+00 E= 4.336773D-01 - MO Center= 5.4D-02, 1.2D+00, -9.6D-04, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.382480D-01 + MO Center= 1.5D-01, -3.0D-01, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.111089 2 C py 45 -2.936263 10 C s - 47 2.869680 10 C py 15 2.338543 2 C s - 31 -0.900923 6 C px 7 0.848471 1 C px - 37 0.649756 8 H s 22 0.597989 4 H s - 6 0.459534 1 C s 8 -0.431655 1 C py + 24 1.130004 5 H s 52 -0.967129 12 H s + 35 -0.882891 7 H s 46 0.814377 10 C px + 8 0.675041 1 C py 37 0.659176 8 H s + 22 -0.620133 4 H s 50 0.595943 11 H s + 45 0.524452 10 C s 7 -0.518543 1 C px - Vector 29 Occ=0.000000D+00 E= 6.499642D-01 - MO Center= -3.1D-02, -5.8D-01, 2.4D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.589144D-01 + MO Center= -2.5D-01, -3.9D-02, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.630236 6 C px 8 0.505425 1 C py - 7 -0.481897 1 C px 27 -0.467615 6 C px - 3 0.431521 1 C px 21 -0.361677 4 H s - 36 -0.355741 8 H s 15 0.333419 2 C s - 43 0.327178 10 C py 4 -0.308858 1 C py + 15 2.909678 2 C s 45 -1.159430 10 C s + 6 -1.062827 1 C s 47 1.017655 10 C py + 7 -0.990323 1 C px 30 -0.760477 6 C s + 16 -0.607105 2 C px 8 -0.572509 1 C py + 39 0.387187 9 H s 46 0.358149 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.467047D-01 + MO Center= 3.0D-01, -9.9D-02, 7.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.812518 2 C py 16 1.394129 2 C px + 45 -1.289578 10 C s 7 1.276097 1 C px + 32 -1.243719 6 C py 47 1.175891 10 C py + 37 1.152540 8 H s 6 1.114882 1 C s + 35 -1.114373 7 H s 18 -0.770211 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.357466D-01 + MO Center= 1.1D+00, -5.8D-01, 4.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.953867 6 C s 16 -2.598491 2 C px + 31 -2.471030 6 C px 15 -2.344713 2 C s + 17 1.325394 2 C py 18 -1.165256 2 C pz + 32 1.154996 6 C py 33 -0.991646 6 C pz + 8 -0.858444 1 C py 46 0.831915 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.480216D-01 + MO Center= -4.4D-01, 9.2D-02, -1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.588239 1 C py 46 -0.576981 10 C px + 4 -0.457834 1 C py 42 0.455944 10 C px + 47 -0.381240 10 C py 9 -0.370998 1 C pz + 23 0.371418 5 H s 51 0.350826 12 H s + 15 -0.343581 2 C s 27 -0.289269 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.882226D-01 + MO Center= -3.3D-01, -5.1D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.038987 1 C px 3 -0.686499 1 C px + 16 0.618847 2 C px 32 -0.540707 6 C py + 46 -0.455538 10 C px 31 -0.405316 6 C px + 48 -0.364044 10 C pz 6 0.344181 1 C s + 15 -0.321440 2 C s 27 0.309681 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.059625D-01 + MO Center= 3.9D-01, -1.7D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.743268 10 C py 29 -0.616278 6 C pz + 9 0.601242 1 C pz 33 0.575607 6 C pz + 14 -0.411877 2 C pz 43 -0.368124 10 C py + 17 0.325895 2 C py 5 -0.294537 1 C pz + 19 0.268160 3 H s 49 -0.268165 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.206385D-01 + MO Center= 1.4D-01, 2.7D-01, -9.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.790795 2 C px 47 -0.763736 10 C py + 8 0.613505 1 C py 48 0.595945 10 C pz + 7 0.559579 1 C px 15 -0.551427 2 C s + 43 0.550139 10 C py 30 -0.492345 6 C s + 44 -0.476256 10 C pz 18 0.412430 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.599913D-01 + MO Center= -2.5D-01, 1.8D-01, -1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.945889 10 C pz 9 -0.683638 1 C pz + 47 0.661553 10 C py 44 -0.592836 10 C pz + 8 -0.569667 1 C py 5 0.430380 1 C pz + 18 -0.388247 2 C pz 38 0.360388 9 H s + 19 -0.334127 3 H s 21 0.313050 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.178131D-01 + MO Center= 5.5D-01, -2.5D-01, 3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.645463 2 C px 30 -0.644940 6 C s + 17 -0.640209 2 C py 33 0.621251 6 C pz + 32 0.575655 6 C py 29 -0.557559 6 C pz + 28 -0.513304 6 C py 48 -0.479466 10 C pz + 9 -0.427433 1 C pz 45 0.369275 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.456229D-01 + MO Center= 4.5D-01, 4.0D-02, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.921840 2 C px 30 -0.740611 6 C s + 13 -0.632154 2 C py 17 0.598229 2 C py + 47 0.582096 10 C py 9 -0.519462 1 C pz + 8 0.508053 1 C py 33 -0.464438 6 C pz + 34 0.442675 7 H s 6 0.417554 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.555192D-01 + MO Center= 9.0D-01, -3.9D-01, 4.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.652357 1 C px 36 -0.649801 8 H s + 12 -0.612561 2 C px 16 0.565988 2 C px + 17 0.519368 2 C py 31 0.462282 6 C px + 34 -0.410979 7 H s 30 0.402537 6 C s + 27 -0.377231 6 C px 33 0.313876 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.804396D-01 + MO Center= -1.1D-01, -4.6D-01, 2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.562248 2 C pz 9 -0.932999 1 C pz + 30 -0.825901 6 C s 16 0.800073 2 C px + 45 0.755628 10 C s 17 -0.677465 2 C py + 14 -0.672135 2 C pz 46 -0.663294 10 C px + 7 -0.573048 1 C px 47 -0.575106 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.309231D-01 + MO Center= -1.6D-01, -5.6D-02, -6.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.218298 2 C px 8 1.208472 1 C py + 17 -1.166613 2 C py 48 1.008403 10 C pz + 30 -0.901355 6 C s 46 -0.821707 10 C px + 9 0.719574 1 C pz 47 0.707312 10 C py + 50 -0.697326 11 H s 22 -0.692879 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.886659D-01 + MO Center= -7.2D-01, -1.8D-01, -1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.820843 2 C pz 9 0.770230 1 C pz + 30 0.762626 6 C s 17 0.703007 2 C py + 16 -0.677274 2 C px 8 -0.670158 1 C py + 20 0.669521 3 H s 19 -0.559317 3 H s + 24 -0.542916 5 H s 21 -0.490118 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.969288D-01 + MO Center= 2.7D-01, 3.0D-01, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.514023 10 C px 16 -1.094866 2 C px + 52 -0.949711 12 H s 17 -0.936297 2 C py + 6 -0.841319 1 C s 42 -0.724818 10 C px + 32 0.710226 6 C py 35 0.680661 7 H s + 8 0.656940 1 C py 37 -0.646947 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.047635D+00 + MO Center= -5.9D-01, -1.3D-01, -2.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.897811 3 H s 19 -0.647678 3 H s + 18 0.637766 2 C pz 37 -0.629871 8 H s + 31 0.575019 6 C px 50 -0.554306 11 H s + 21 0.505064 4 H s 5 -0.489464 1 C pz + 33 -0.489021 6 C pz 22 -0.485531 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.060855D+00 + MO Center= 5.6D-01, -4.7D-01, 4.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.381157 6 C py 37 -1.238272 8 H s + 35 1.182985 7 H s 31 0.949256 6 C px + 46 -0.833311 10 C px 22 0.775945 4 H s + 28 -0.673505 6 C py 8 -0.641919 1 C py + 52 0.552973 12 H s 33 -0.517476 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.086446D+00 + MO Center= -2.3D-01, -8.5D-02, 1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.778994 5 H s 51 -0.724582 12 H s + 24 -0.606107 5 H s 16 -0.525557 2 C px + 52 0.514677 12 H s 46 0.472121 10 C px + 32 -0.421628 6 C py 17 -0.401272 2 C py + 6 -0.395905 1 C s 21 -0.374784 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.095226D+00 + MO Center= -5.4D-01, 5.6D-01, -6.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.139111 9 H s 50 -0.853388 11 H s + 22 0.799787 4 H s 20 -0.778162 3 H s + 38 -0.718648 9 H s 49 0.560484 11 H s + 48 0.536989 10 C pz 21 -0.517956 4 H s + 9 -0.504921 1 C pz 47 0.503385 10 C py + + Vector 45 Occ=0.000000D+00 E= 1.120761D+00 + MO Center= -5.9D-02, -3.4D-01, 1.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.077888 5 H s 23 -0.789440 5 H s + 51 -0.688124 12 H s 52 0.667198 12 H s + 30 0.618844 6 C s 35 -0.615413 7 H s + 6 -0.472008 1 C s 16 -0.457513 2 C px + 37 -0.434779 8 H s 31 0.400194 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.153622D+00 + MO Center= 1.3D-01, 3.9D-01, -2.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.131568 2 C px 47 -1.058381 10 C py + 17 -0.985460 2 C py 52 0.868329 12 H s + 31 0.814495 6 C px 18 0.729052 2 C pz + 30 -0.680740 6 C s 6 0.671112 1 C s + 50 0.602455 11 H s 37 -0.593356 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.170588D+00 + MO Center= -2.0D-01, -3.0D-01, 1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.390626 2 C px 30 -1.443069 6 C s + 31 1.267926 6 C px 17 -1.090973 2 C py + 18 0.991223 2 C pz 45 0.903748 10 C s + 8 0.857036 1 C py 35 -0.670605 7 H s + 15 0.577349 2 C s 12 -0.570562 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.433531D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.361807 6 C s 26 -1.270667 6 C s + 11 -0.925136 2 C s 15 0.892014 2 C s + 16 -0.837337 2 C px 35 -0.628015 7 H s + 37 -0.620405 8 H s 2 -0.548705 1 C s + 41 -0.519310 10 C s 45 0.519012 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.519462D+00 + MO Center= 6.6D-01, -4.5D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.142974 2 C py 16 2.286092 2 C px + 32 -2.268711 6 C py 45 -1.684024 10 C s + 31 -1.482387 6 C px 18 -1.369106 2 C pz + 6 1.325384 1 C s 33 1.049621 6 C pz + 7 0.842634 1 C px 35 -0.828699 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.759575D+00 + MO Center= 4.0D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.606511 6 C s 6 -2.283228 1 C s + 16 -1.833256 2 C px 45 -1.785043 10 C s + 15 -1.601688 2 C s 26 -1.272134 6 C s + 2 1.014799 1 C s 41 0.972548 10 C s + 31 -0.825436 6 C px 32 0.740127 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.899857D+00 + MO Center= 1.7D-01, 1.1D-02, 4.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.178800 2 C s 45 -3.004823 10 C s + 30 -2.482916 6 C s 6 -2.171270 1 C s + 11 -1.654231 2 C s 41 1.055753 10 C s + 2 0.745178 1 C s 31 0.686767 6 C px + 47 0.593911 10 C py 7 -0.525726 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.052292D+00 + MO Center= -5.8D-01, 6.9D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.356398 1 C s 45 -3.909417 10 C s + 17 2.230916 2 C py 16 1.668529 2 C px + 2 -1.560725 1 C s 41 1.440122 10 C s + 18 -0.869269 2 C pz 7 0.805472 1 C px + 47 0.799970 10 C py 32 -0.768050 6 C py center of mass -------------- - x = -0.00885238 y = 0.07001845 z = 0.04374876 + x = 0.16028409 y = -0.23593856 z = 0.10650783 moments of inertia (a.u.) ------------------ - 197.549980408791 -5.109623522573 16.673324608669 - -5.109623522573 213.208081242642 1.026530822232 - 16.673324608669 1.026530822232 384.011110550240 + 206.295389369407 -23.713909413450 -21.484303311176 + -23.713909413450 245.973189307503 73.098583234235 + -21.484303311176 73.098583234235 338.241031311192 Multipole analysis of the density --------------------------------- @@ -55005,19 +89994,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.025694 0.184775 0.184775 -0.395245 - 1 0 1 0 -0.190666 -0.544990 -0.544990 0.899314 - 1 0 0 1 -0.032685 -0.601416 -0.601416 1.170146 + 1 1 0 0 -0.171618 -2.098709 -2.098709 4.025801 + 1 0 1 0 0.048100 3.600425 3.600425 -7.152750 + 1 0 0 1 -0.100254 -1.409690 -1.409690 2.719126 - 2 2 0 0 -18.908050 -74.911716 -74.911716 130.915381 - 2 1 1 0 0.193749 -1.647890 -1.647890 3.489529 - 2 1 0 1 -0.077933 5.251232 5.251232 -10.580396 - 2 0 2 0 -19.455406 -68.921819 -68.921819 118.388231 - 2 0 1 1 -0.124858 0.265419 0.265419 -0.655695 - 2 0 0 2 -20.697426 -16.707599 -16.707599 12.717771 + 2 2 0 0 -19.096124 -71.069262 -71.069262 123.042401 + 2 1 1 0 0.434494 -7.355279 -7.355279 15.145052 + 2 1 0 1 0.047982 -6.537895 -6.537895 13.123772 + 2 0 2 0 -19.456801 -59.626120 -59.626120 99.795438 + 2 0 1 1 -0.497276 22.961835 22.961835 -46.420945 + 2 0 0 2 -20.447947 -30.209736 -30.209736 39.971525 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -55038,27 +90088,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.442650 -1.229963 0.247167 0.001320 -0.001619 -0.002266 - 2 C -0.007508 0.267638 0.139970 0.001698 -0.003396 -0.002996 - 3 H -2.773630 -2.269701 -1.525936 -0.002392 -0.001757 -0.000783 - 4 H -4.043776 0.026964 0.564478 0.003367 -0.000307 -0.000722 - 5 H -2.373417 -2.635957 1.766171 0.000486 0.000138 -0.001411 - 6 C 2.329895 -1.299672 -0.175401 0.001143 -0.002358 0.003496 - 7 H 2.493343 -2.735006 1.326849 0.001870 0.003723 0.011698 - 8 H 4.058344 -0.166384 -0.166061 0.001047 -0.001685 0.000582 - 9 H 2.001513 -1.995912 -2.101242 -0.014920 0.019643 -0.002689 - 10 C 0.103809 2.769143 0.002166 0.001726 -0.004299 -0.007437 - 11 H -1.568887 3.912688 0.209984 0.003724 -0.005399 0.003231 - 12 H 1.909986 3.719746 -0.187505 0.000931 -0.002684 -0.000705 + 1 C -2.259776 -1.549839 0.355859 -0.004651 -0.001077 -0.001714 + 2 C 0.301261 -0.279621 0.259458 -0.000270 0.003953 -0.005994 + 3 H -2.918366 -2.081866 -1.527355 -0.001305 -0.000206 0.004965 + 4 H -3.669881 -0.283279 1.139220 0.005412 -0.005072 -0.004146 + 5 H -2.182150 -3.241459 1.497455 0.000688 0.007803 -0.005464 + 6 C 2.411444 -1.306978 1.129983 -0.003210 -0.000861 -0.007419 + 7 H 2.375660 -3.043677 2.170675 -0.003159 0.010548 -0.002863 + 8 H 4.210790 -0.350500 0.911938 -0.001353 0.001095 -0.001708 + 9 H 0.016360 1.406907 -3.074266 0.009288 -0.016224 0.020887 + 10 C 0.374989 2.125425 -1.202602 -0.006357 -0.000891 -0.004244 + 11 H -1.007467 3.478416 -0.486413 0.005921 -0.000852 0.007893 + 12 H 2.233342 3.028784 -1.168311 -0.001003 0.001783 -0.000193 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 2 energy= -156.366034 + string: finished bead 2 energy= -156.366040 string: running bead 3 NWChem DFT Module @@ -55068,6 +90118,16 @@ string: finished bead 2 energy= -156.366034 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -55084,9 +90144,9 @@ string: finished bead 2 energy= -156.366034 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -55115,7 +90175,7 @@ string: finished bead 2 energy= -156.366034 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -55127,315 +90187,574 @@ string: finished bead 2 energy= -156.366034 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 378.8 - Time prior to 1st pass: 378.8 + Time after variat. SCF: 65.6 + Time prior to 1st pass: 65.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215448 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.938D+05 #integrals = 8.811D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1531954 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3356263836 -2.77D+02 2.61D-03 1.47D-02 379.4 - d= 0,ls=0.0,diis 2 -156.3394809199 -3.85D-03 4.43D-04 1.69D-04 379.7 - d= 0,ls=0.0,diis 3 -156.3395194198 -3.85D-05 1.88D-04 1.06D-04 380.0 - d= 0,ls=0.0,diis 4 -156.3395321509 -1.27D-05 6.46D-05 1.34D-05 380.3 - d= 0,ls=0.0,diis 5 -156.3395338726 -1.72D-06 2.06D-05 1.20D-06 380.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3395340324 -1.60D-07 4.80D-06 4.76D-08 380.9 - d= 0,ls=0.0,diis 7 -156.3395340397 -7.30D-09 1.03D-06 9.40D-10 381.2 + d= 0,ls=0.0,diis 1 -155.3256797386 -2.76D+02 6.82D-02 2.09D+00 65.7 + d= 0,ls=0.0,diis 2 -156.2099818984 -8.84D-01 2.89D-02 9.33D-01 65.7 + d= 0,ls=0.0,diis 3 -156.2706479344 -6.07D-02 1.19D-02 7.08D-01 65.8 + d= 0,ls=0.0,diis 4 -156.3619165415 -9.13D-02 3.48D-03 2.76D-02 65.8 + d= 0,ls=0.0,diis 5 -156.3652152550 -3.30D-03 9.12D-04 2.60D-03 65.8 + d= 0,ls=0.0,diis 6 -156.3655696094 -3.54D-04 1.01D-04 2.37D-05 65.9 + d= 0,ls=0.0,diis 7 -156.3655726610 -3.05D-06 2.85D-05 3.18D-06 65.9 + d= 0,ls=0.0,diis 8 -156.3655730538 -3.93D-07 7.87D-06 1.37D-07 66.0 - Total DFT energy = -156.339534039662 - One electron energy = -447.372004346117 - Coulomb energy = 194.959151729287 - Exchange-Corr. energy = -24.604112792778 - Nuclear repulsion energy = 120.677431369947 + Total DFT energy = -156.365573053757 + One electron energy = -447.687392508276 + Coulomb energy = 195.147856796824 + Exchange-Corr. energy = -24.660900686208 + Nuclear repulsion energy = 120.834863343902 - Numeric. integr. density = 31.999974214850 + Numeric. integr. density = 32.000006098976 - Total iterative time = 2.4s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009282D+01 - MO Center= 5.0D-02, 1.5D+00, -3.3D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012387D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985353 10 C s + 10 0.985553 2 C s 11 0.110374 2 C s + 15 -0.097233 2 C s 30 0.034375 6 C s - Vector 5 Occ=2.000000D+00 E=-8.167089D-01 - MO Center= 8.3D-02, 4.9D-02, 8.1D-03, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.010835D+01 + MO Center= -1.2D+00, -8.1D-01, 1.9D-01, r^2= 5.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.348504 2 C s 30 0.254456 6 C s - 6 0.206748 1 C s 45 0.178034 10 C s - 11 0.167649 2 C s 10 -0.163983 2 C s + 1 0.984270 1 C s 2 0.112776 1 C s + 6 -0.096691 1 C s 40 -0.059990 10 C s - Vector 6 Occ=2.000000D+00 E=-6.943184D-01 - MO Center= -5.6D-01, -5.1D-01, 7.4D-02, r^2= 2.5D+00 + Vector 3 Occ=2.000000D+00 E=-1.010400D+01 + MO Center= 1.9D-01, 1.1D+00, -6.3D-01, r^2= 5.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548510 1 C s 30 -0.334682 6 C s - 1 -0.178889 1 C s 2 0.169019 1 C s + 40 0.984168 10 C s 41 0.112772 10 C s + 45 -0.096655 10 C s 1 0.058737 1 C s - Vector 7 Occ=2.000000D+00 E=-6.762015D-01 - MO Center= 3.3D-01, 4.6D-01, 2.4D-03, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.009501D+01 + MO Center= 1.3D+00, -6.9D-01, 6.0D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.415583 10 C s 30 0.392003 6 C s - 13 -0.200325 2 C py 41 -0.171753 10 C s - 40 0.164643 10 C s + 25 0.985061 6 C s 26 0.106728 6 C s + 30 -0.082521 6 C s 15 0.026112 2 C s - Vector 8 Occ=2.000000D+00 E=-5.164208D-01 - MO Center= 1.4D-01, 3.2D-01, 5.7D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.112841D-01 + MO Center= 1.2D-01, -7.6D-02, 2.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475369 2 C s 45 -0.269117 10 C s - 30 -0.232917 6 C s 43 -0.194080 10 C py - 6 -0.187006 1 C s 27 -0.162886 6 C px + 15 0.329196 2 C s 45 0.258603 10 C s + 6 0.225052 1 C s 30 0.188795 6 C s + 11 0.170232 2 C s 10 -0.162086 2 C s + 26 0.109660 6 C s 40 -0.107964 10 C s + 41 0.106445 10 C s 25 -0.099194 6 C s - Vector 9 Occ=2.000000D+00 E=-4.609062D-01 - MO Center= 3.0D-01, -2.1D-01, 3.0D-03, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.963754D-01 + MO Center= -5.8D-01, -9.0D-02, -1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.202986 6 C pz 42 -0.174577 10 C px - 34 0.161713 7 H s 33 0.153968 6 C pz + 6 0.505456 1 C s 45 -0.415730 10 C s + 1 -0.165844 1 C s 2 0.156683 1 C s + 40 0.135801 10 C s 41 -0.127501 10 C s + 13 -0.105457 2 C py 23 0.103324 5 H s + 21 0.095891 4 H s 19 0.094877 3 H s - Vector 10 Occ=2.000000D+00 E=-4.451133D-01 - MO Center= -2.0D-02, 3.0D-01, 7.3D-02, r^2= 3.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.814627D-01 + MO Center= 4.8D-01, -1.8D-01, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.237072 10 C py 13 0.229342 2 C py - 3 -0.188782 1 C px 27 0.181689 6 C px - 17 0.167715 2 C py 45 -0.165314 10 C s + 30 0.415309 6 C s 45 -0.330448 10 C s + 6 -0.227809 1 C s 26 0.174924 6 C s + 25 -0.166435 6 C s 12 0.155530 2 C px + 40 0.107947 10 C s 41 -0.103497 10 C s + 34 0.100345 7 H s 15 0.099633 2 C s - Vector 11 Occ=2.000000D+00 E=-4.378076D-01 - MO Center= -8.5D-02, 6.4D-02, -1.4D-02, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-5.196982D-01 + MO Center= 4.4D-01, -2.5D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.216612 10 C px 29 0.183656 6 C pz - 5 0.152976 1 C pz + 15 0.469832 2 C s 30 -0.278161 6 C s + 45 -0.205952 10 C s 27 -0.177182 6 C px + 6 -0.174627 1 C s 3 0.148150 1 C px + 43 -0.146554 10 C py 11 0.137892 2 C s + 10 -0.134252 2 C s 36 -0.125728 8 H s - Vector 12 Occ=2.000000D+00 E=-3.931187D-01 - MO Center= -6.6D-01, -7.5D-01, -9.4D-02, r^2= 2.7D+00 + Vector 9 Occ=2.000000D+00 E=-4.541329D-01 + MO Center= 4.2D-01, -2.7D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.318052 1 C pz 9 0.253726 1 C pz - 19 -0.217135 3 H s 20 -0.202431 3 H s - 29 -0.187274 6 C pz 33 -0.158673 6 C pz + 28 0.226561 6 C py 3 -0.165791 1 C px + 34 -0.162983 7 H s 12 0.152696 2 C px + 32 0.139898 6 C py 42 0.138711 10 C px + 35 -0.127932 7 H s 13 0.127197 2 C py + 29 -0.122939 6 C pz 36 0.122318 8 H s - Vector 13 Occ=2.000000D+00 E=-3.724966D-01 - MO Center= -5.7D-01, 4.6D-02, 1.8D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.469961D-01 + MO Center= 2.0D-01, -6.1D-02, 1.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.285908 1 C py 8 0.225890 1 C py - 42 0.201158 10 C px 21 0.172142 4 H s - 23 -0.171875 5 H s 24 -0.169983 5 H s - 51 0.159145 12 H s 52 0.158667 12 H s - 22 0.156579 4 H s + 27 0.187330 6 C px 43 -0.174769 10 C py + 5 -0.155038 1 C pz 12 -0.153604 2 C px + 42 -0.150254 10 C px 4 0.148500 1 C py + 51 -0.144287 12 H s 23 -0.139963 5 H s + 14 -0.137758 2 C pz 30 0.135960 6 C s - Vector 14 Occ=2.000000D+00 E=-3.511349D-01 - MO Center= 5.2D-01, -3.3D-01, 7.6D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.420514D-01 + MO Center= -3.5D-01, 2.6D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.230383 1 C px 37 0.218263 8 H s - 28 0.208797 6 C py 36 0.201022 8 H s - 27 0.185026 6 C px 13 -0.182242 2 C py - 7 0.175668 1 C px 32 0.171713 6 C py - 12 -0.156051 2 C px 31 0.151623 6 C px + 44 0.240740 10 C pz 4 0.185240 1 C py + 48 0.167087 10 C pz 38 -0.163162 9 H s + 39 -0.138011 9 H s 21 0.133466 4 H s + 8 0.132657 1 C py 13 0.131056 2 C py + 49 0.127261 11 H s 22 0.117976 4 H s - Vector 15 Occ=2.000000D+00 E=-3.249837D-01 - MO Center= 2.8D-01, 1.1D-01, 1.7D-03, r^2= 3.0D+00 + Vector 12 Occ=2.000000D+00 E=-3.925263D-01 + MO Center= -9.2D-01, -1.0D-01, -2.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.256851 2 C px 28 0.239494 6 C py - 16 0.192345 2 C px 32 0.189825 6 C py - 50 0.171281 11 H s 27 -0.167512 6 C px - 3 -0.150305 1 C px 42 -0.151035 10 C px + 5 0.291613 1 C pz 9 0.230173 1 C pz + 19 -0.199099 3 H s 44 -0.183916 10 C pz + 20 -0.180701 3 H s 21 0.159911 4 H s + 48 -0.145346 10 C pz 22 0.141393 4 H s + 38 0.140726 9 H s 43 -0.137528 10 C py - Vector 16 Occ=2.000000D+00 E=-2.330248D-01 - MO Center= 6.5D-02, 6.7D-01, -3.8D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.723950D-01 + MO Center= -3.1D-01, -5.6D-01, 2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.374616 10 C pz 44 0.345466 10 C pz - 18 0.317791 2 C pz 14 0.296653 2 C pz - 39 0.151035 9 H s + 4 0.214186 1 C py 23 -0.199834 5 H s + 27 -0.198021 6 C px 24 -0.183778 5 H s + 8 0.173036 1 C py 3 -0.166082 1 C px + 36 -0.142492 8 H s 5 -0.141076 1 C pz + 37 -0.141383 8 H s 42 0.139922 10 C px - Vector 17 Occ=0.000000D+00 E= 3.707183D-02 - MO Center= -7.1D-02, 5.6D-01, -2.5D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.583530D-01 + MO Center= 2.2D-01, 5.3D-01, -2.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.650916 2 C pz 48 -0.623013 10 C pz - 20 0.423857 3 H s 14 0.377610 2 C pz - 39 0.326145 9 H s 44 -0.320681 10 C pz - 6 -0.167053 1 C s 9 0.155174 1 C pz + 42 0.276462 10 C px 12 -0.236182 2 C px + 46 0.231431 10 C px 51 0.188213 12 H s + 52 0.188310 12 H s 3 0.181100 1 C px + 27 0.156974 6 C px 16 -0.147446 2 C px + 7 0.139585 1 C px 50 -0.140140 11 H s - Vector 18 Occ=0.000000D+00 E= 1.060920D-01 - MO Center= 4.1D-01, -7.0D-01, -1.8D-01, r^2= 4.8D+00 + Vector 15 Occ=2.000000D+00 E=-3.344223D-01 + MO Center= 3.4D-01, -2.0D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.266410 6 C s 6 0.946467 1 C s - 39 -0.918983 9 H s 35 -0.748678 7 H s - 24 -0.627509 5 H s 20 -0.531050 3 H s - 45 0.464228 10 C s 37 -0.395069 8 H s - 52 -0.387820 12 H s 32 -0.366032 6 C py + 13 0.257684 2 C py 43 -0.218238 10 C py + 17 0.175889 2 C py 44 0.172761 10 C pz + 35 0.171134 7 H s 3 -0.169775 1 C px + 47 -0.166027 10 C py 28 -0.161456 6 C py + 34 0.156919 7 H s 4 -0.150942 1 C py - Vector 19 Occ=0.000000D+00 E= 1.446073D-01 - MO Center= 2.9D-01, 1.4D-01, 2.3D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.406057D-01 + MO Center= 6.1D-01, -3.7D-01, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.963097 4 H s 37 0.935329 8 H s - 6 -0.800118 1 C s 52 0.666728 12 H s - 39 -0.600761 9 H s 32 -0.597257 6 C py - 45 -0.551631 10 C s 31 -0.499030 6 C px - 47 -0.484192 10 C py 35 -0.478540 7 H s + 33 0.325274 6 C pz 29 0.299490 6 C pz + 18 0.283579 2 C pz 14 0.275976 2 C pz + 32 0.190502 6 C py 28 0.179685 6 C py + 17 0.132915 2 C py 13 0.131604 2 C py + 39 0.132058 9 H s 20 0.125141 3 H s - Vector 20 Occ=0.000000D+00 E= 1.694621D-01 - MO Center= -2.0D-01, 7.1D-01, 1.3D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 4.117621D-02 + MO Center= 5.2D-01, -3.7D-01, 2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.021341 11 H s 52 -0.878791 12 H s - 22 0.852661 4 H s 46 0.831350 10 C px - 7 0.731072 1 C px 37 -0.542867 8 H s - 35 0.457878 7 H s 31 0.440494 6 C px - 33 -0.338781 6 C pz 16 0.290120 2 C px + 18 0.553978 2 C pz 33 -0.551570 6 C pz + 20 0.335340 3 H s 14 0.330570 2 C pz + 32 -0.331787 6 C py 17 0.297679 2 C py + 29 -0.287520 6 C pz 39 0.262843 9 H s + 22 -0.219640 4 H s 50 -0.216658 11 H s - Vector 21 Occ=0.000000D+00 E= 1.768709D-01 - MO Center= -2.0D-01, -1.0D+00, 1.3D-01, r^2= 4.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.220479D-01 + MO Center= -1.8D-01, 4.9D-02, -1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.411072 5 H s 6 -1.238656 1 C s - 30 1.002735 6 C s 39 -0.988181 9 H s - 8 0.648835 1 C py 37 -0.638480 8 H s - 33 -0.633591 6 C pz 20 0.379598 3 H s - 9 -0.375593 1 C pz 32 0.322461 6 C py + 6 1.284247 1 C s 45 1.234745 10 C s + 52 -0.686543 12 H s 24 -0.667217 5 H s + 22 -0.662025 4 H s 30 0.656477 6 C s + 20 -0.648465 3 H s 39 -0.649445 9 H s + 50 -0.623491 11 H s 37 -0.563762 8 H s - Vector 22 Occ=0.000000D+00 E= 1.822191D-01 - MO Center= -2.2D-01, -5.0D-01, -1.6D-01, r^2= 5.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.584931D-01 + MO Center= 2.5D-02, 3.5D-01, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.375551 1 C s 20 -1.153112 3 H s - 35 1.038943 7 H s 45 -0.704900 10 C s - 33 -0.693220 6 C pz 52 0.595753 12 H s - 22 -0.563349 4 H s 9 -0.545883 1 C pz - 30 -0.543223 6 C s 50 0.425755 11 H s + 52 -0.933239 12 H s 46 0.858636 10 C px + 50 0.725563 11 H s 24 -0.668264 5 H s + 39 0.669177 9 H s 22 0.614022 4 H s + 37 -0.609425 8 H s 20 0.553526 3 H s + 7 0.469137 1 C px 31 0.452452 6 C px - Vector 23 Occ=0.000000D+00 E= 2.019184D-01 - MO Center= 5.5D-01, 7.7D-01, 1.5D-01, r^2= 5.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.719898D-01 + MO Center= 4.5D-01, -7.3D-01, 5.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.647766 10 C s 30 -1.239075 6 C s - 50 -1.016915 11 H s 52 -0.962156 12 H s - 37 0.925447 8 H s 35 0.659327 7 H s - 33 -0.503417 6 C pz 17 -0.465164 2 C py - 6 -0.424777 1 C s 24 0.368054 5 H s + 35 1.065461 7 H s 37 -0.896609 8 H s + 24 0.870766 5 H s 32 0.701769 6 C py + 8 0.697527 1 C py 52 -0.422656 12 H s + 22 -0.400737 4 H s 33 -0.392018 6 C pz + 31 0.360611 6 C px 9 -0.340664 1 C pz - Vector 24 Occ=0.000000D+00 E= 2.106411D-01 - MO Center= -6.1D-01, -9.0D-01, -1.7D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.895124D-01 + MO Center= -7.5D-01, 1.9D-01, -2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.288195 3 H s 9 1.119894 1 C pz - 24 -0.794623 5 H s 35 0.749138 7 H s - 39 -0.735726 9 H s 33 -0.664658 6 C pz - 22 -0.647774 4 H s 30 -0.509502 6 C s - 15 0.504198 2 C s 37 0.362671 8 H s + 6 1.835209 1 C s 45 -1.677109 10 C s + 50 0.893600 11 H s 20 -0.862425 3 H s + 22 -0.829096 4 H s 39 0.754559 9 H s + 24 -0.742965 5 H s 52 0.686666 12 H s + 47 -0.283357 10 C py 17 0.279223 2 C py - Vector 25 Occ=0.000000D+00 E= 2.360880D-01 - MO Center= -2.3D-01, 2.6D-01, 2.3D-01, r^2= 6.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.955990D-01 + MO Center= 1.7D-01, -1.2D-01, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.059708 4 H s 50 -0.970514 11 H s - 8 -0.854779 1 C py 32 0.850379 6 C py - 37 -0.836123 8 H s 24 -0.735011 5 H s - 30 0.706834 6 C s 35 0.698505 7 H s - 46 -0.645146 10 C px 52 0.611191 12 H s + 30 1.206316 6 C s 39 0.876537 9 H s + 37 -0.784172 8 H s 20 0.722353 3 H s + 45 -0.719031 10 C s 35 -0.713055 7 H s + 22 -0.658556 4 H s 50 -0.628887 11 H s + 48 0.566007 10 C pz 52 0.544502 12 H s - Vector 26 Occ=0.000000D+00 E= 2.606011D-01 - MO Center= -2.0D-01, -3.3D-01, 3.3D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.025404D-01 + MO Center= 1.2D-01, -1.4D-01, 2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.871937 2 C s 6 -1.160225 1 C s - 31 1.098020 6 C px 30 -1.025656 6 C s - 7 -0.991260 1 C px 17 -0.717476 2 C py - 45 -0.714983 10 C s 8 -0.660370 1 C py - 37 -0.368984 8 H s 47 0.366174 10 C py + 30 1.408318 6 C s 22 0.882449 4 H s + 35 -0.826275 7 H s 37 -0.797828 8 H s + 6 -0.673949 1 C s 9 -0.676023 1 C pz + 45 -0.648615 10 C s 50 0.603717 11 H s + 52 0.602147 12 H s 20 -0.595037 3 H s - Vector 27 Occ=0.000000D+00 E= 3.417415D-01 - MO Center= 1.9D-01, 2.7D-01, -4.4D-03, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.153493D-01 + MO Center= -8.1D-01, 3.1D-01, -6.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.332970 2 C px 46 -1.488771 10 C px - 30 -1.354839 6 C s 52 1.195693 12 H s - 6 1.115289 1 C s 50 -1.076072 11 H s - 31 1.040778 6 C px 7 0.903278 1 C px - 8 0.886736 1 C py 32 -0.886415 6 C py + 39 -1.170980 9 H s 20 1.089985 3 H s + 50 1.016456 11 H s 48 -0.898304 10 C pz + 9 0.839971 1 C pz 22 -0.834256 4 H s + 47 -0.509296 10 C py 15 0.336188 2 C s + 8 0.311922 1 C py 7 -0.256653 1 C px - Vector 28 Occ=0.000000D+00 E= 4.229016D-01 - MO Center= 5.8D-02, 1.2D+00, -2.9D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.403947D-01 + MO Center= 1.2D-01, -3.3D-01, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.075943 2 C py 45 -2.974219 10 C s - 47 2.791165 10 C py 15 2.348727 2 C s - 31 -0.853779 6 C px 7 0.831785 1 C px - 37 0.623147 8 H s 22 0.526870 4 H s - 6 0.487151 1 C s 52 -0.407587 12 H s + 24 1.152181 5 H s 52 -0.962014 12 H s + 35 -0.896102 7 H s 46 0.826008 10 C px + 8 0.665331 1 C py 37 0.656098 8 H s + 22 -0.617737 4 H s 50 0.597057 11 H s + 7 -0.545929 1 C px 32 -0.504668 6 C py - Vector 29 Occ=0.000000D+00 E= 6.501948D-01 - MO Center= -5.1D-02, -6.1D-01, 4.0D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.602900D-01 + MO Center= -2.5D-01, -3.6D-02, -1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.690673 6 C px 8 0.572741 1 C py - 27 -0.476406 6 C px 7 -0.445461 1 C px - 3 0.427982 1 C px 15 0.361027 2 C s - 21 -0.359077 4 H s 36 -0.338869 8 H s - 4 -0.313001 1 C py 43 0.311063 10 C py + 15 2.934985 2 C s 45 -1.207411 10 C s + 6 -1.035817 1 C s 47 1.029185 10 C py + 7 -0.979968 1 C px 30 -0.777223 6 C s + 16 -0.602497 2 C px 8 -0.592796 1 C py + 39 0.398852 9 H s 31 0.356454 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.482337D-01 + MO Center= 3.0D-01, -8.1D-02, 6.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.835812 2 C py 16 1.401839 2 C px + 45 -1.311110 10 C s 7 1.282392 1 C px + 32 -1.249511 6 C py 47 1.197986 10 C py + 37 1.145600 8 H s 35 -1.121669 7 H s + 6 1.096628 1 C s 18 -0.781262 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.374273D-01 + MO Center= 1.1D+00, -5.8D-01, 4.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.964817 6 C s 16 -2.604213 2 C px + 31 -2.483991 6 C px 15 -2.348130 2 C s + 17 1.336687 2 C py 18 -1.193564 2 C pz + 32 1.149915 6 C py 33 -1.016886 6 C pz + 8 -0.863431 1 C py 46 0.844508 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.465293D-01 + MO Center= -4.5D-01, 7.4D-02, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.594959 1 C py 46 -0.572576 10 C px + 4 -0.456699 1 C py 42 0.448732 10 C px + 47 -0.381174 10 C py 23 0.378398 5 H s + 9 -0.371443 1 C pz 15 -0.349582 2 C s + 51 0.347406 12 H s 27 -0.289037 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.878729D-01 + MO Center= -3.0D-01, -4.7D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.020579 1 C px 3 -0.672919 1 C px + 16 0.590550 2 C px 32 -0.542793 6 C py + 46 -0.468074 10 C px 31 -0.399344 6 C px + 48 -0.387960 10 C pz 6 0.324247 1 C s + 15 -0.320210 2 C s 27 0.292303 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.036815D-01 + MO Center= 3.8D-01, -1.9D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.691869 10 C py 29 -0.606719 6 C pz + 9 0.600795 1 C pz 33 0.572276 6 C pz + 14 -0.424873 2 C pz 43 -0.329034 10 C py + 48 0.315819 10 C pz 5 -0.291941 1 C pz + 17 0.278038 2 C py 19 0.271762 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.217000D-01 + MO Center= 1.2D-01, 2.7D-01, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.833458 2 C px 47 -0.788669 10 C py + 7 0.605798 1 C px 8 0.604671 1 C py + 43 0.570389 10 C py 48 0.566785 10 C pz + 15 -0.542275 2 C s 30 -0.518379 6 C s + 44 -0.464024 10 C pz 3 -0.421464 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.544874D-01 + MO Center= -2.7D-01, 1.8D-01, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.943607 10 C pz 9 -0.700286 1 C pz + 47 0.652471 10 C py 44 -0.578850 10 C pz + 8 -0.563161 1 C py 5 0.435664 1 C pz + 18 -0.368083 2 C pz 38 0.364263 9 H s + 19 -0.337522 3 H s 21 0.319571 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.187289D-01 + MO Center= 5.9D-01, -2.8D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.653375 6 C pz 17 -0.626758 2 C py + 30 -0.600073 6 C s 16 0.597024 2 C px + 29 -0.583794 6 C pz 32 0.577640 6 C py + 28 -0.512321 6 C py 48 -0.462674 10 C pz + 9 -0.421241 1 C pz 45 0.362880 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.482487D-01 + MO Center= 5.7D-01, -5.1D-02, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.912566 2 C px 30 -0.879346 6 C s + 13 -0.580286 2 C py 47 0.533188 10 C py + 9 -0.526240 1 C pz 8 0.520763 1 C py + 33 -0.492558 6 C pz 34 0.488835 7 H s + 17 0.445345 2 C py 6 0.409137 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.565470D-01 + MO Center= 7.5D-01, -2.8D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.701222 1 C px 16 0.666073 2 C px + 17 0.644161 2 C py 12 -0.623329 2 C px + 36 -0.621380 8 H s 31 0.426498 6 C px + 47 0.355601 10 C py 48 -0.353269 10 C pz + 27 -0.339683 6 C px 34 -0.337994 7 H s + + Vector 37 Occ=0.000000D+00 E= 8.832167D-01 + MO Center= -8.9D-02, -4.5D-01, 2.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.574339 2 C pz 9 -0.921042 1 C pz + 16 0.892279 2 C px 30 -0.890795 6 C s + 45 0.804532 10 C s 17 -0.749564 2 C py + 46 -0.719526 10 C px 14 -0.663434 2 C pz + 7 -0.595703 1 C px 47 -0.587069 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.293897D-01 + MO Center= -1.4D-01, -7.9D-02, -5.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.219921 2 C px 8 1.195681 1 C py + 17 -1.180904 2 C py 48 1.001183 10 C pz + 30 -0.873432 6 C s 46 -0.809788 10 C px + 9 0.756631 1 C pz 47 0.690929 10 C py + 22 -0.676100 4 H s 50 -0.676323 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.954150D-01 + MO Center= -5.6D-01, -3.2D-01, -2.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.028250 2 C py 9 0.917994 1 C pz + 8 -0.878834 1 C py 18 -0.872568 2 C pz + 24 -0.728234 5 H s 20 0.688133 3 H s + 45 -0.678407 10 C s 30 0.614337 6 C s + 31 -0.580282 6 C px 37 0.562651 8 H s + + Vector 40 Occ=0.000000D+00 E= 1.001505D+00 + MO Center= 1.3D-01, 4.2D-01, -2.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.435221 10 C px 16 -1.267277 2 C px + 52 -0.874878 12 H s 6 -0.798495 1 C s + 32 0.702413 6 C py 42 -0.679595 10 C px + 50 0.679212 11 H s 35 0.654581 7 H s + 17 -0.634761 2 C py 30 0.559900 6 C s + + Vector 41 Occ=0.000000D+00 E= 1.052345D+00 + MO Center= -5.0D-01, -1.9D-01, -1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.927927 3 H s 37 -0.733784 8 H s + 31 0.659642 6 C px 19 -0.641661 3 H s + 18 0.588980 2 C pz 50 -0.585770 11 H s + 32 0.565599 6 C py 35 0.554744 7 H s + 33 -0.531228 6 C pz 5 -0.508513 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.062971D+00 + MO Center= 4.4D-01, -4.8D-01, 3.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.374832 6 C py 37 -1.207375 8 H s + 35 1.133871 7 H s 31 0.960202 6 C px + 46 -0.842290 10 C px 22 0.778924 4 H s + 28 -0.665110 6 C py 8 -0.659907 1 C py + 52 0.522798 12 H s 33 -0.477503 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.087274D+00 + MO Center= -1.8D-01, 3.6D-02, 2.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.753727 5 H s 51 -0.750327 12 H s + 24 -0.620200 5 H s 52 0.613243 12 H s + 16 -0.492412 2 C px 22 0.428551 4 H s + 49 0.422826 11 H s 21 -0.411744 4 H s + 17 -0.397391 2 C py 6 -0.379988 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.101890D+00 + MO Center= -4.8D-01, 6.6D-01, -6.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.155197 9 H s 50 -0.899453 11 H s + 22 0.789177 4 H s 20 -0.742684 3 H s + 38 -0.723810 9 H s 47 0.566562 10 C py + 49 0.560064 11 H s 48 0.552211 10 C pz + 21 -0.500593 4 H s 9 -0.478316 1 C pz + + Vector 45 Occ=0.000000D+00 E= 1.122833D+00 + MO Center= -3.8D-02, -3.4D-01, 1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.058123 5 H s 23 -0.808163 5 H s + 52 0.706070 12 H s 51 -0.691006 12 H s + 35 -0.618957 7 H s 30 0.612790 6 C s + 16 -0.450731 2 C px 37 -0.426306 8 H s + 6 -0.409619 1 C s 31 0.392109 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.161451D+00 + MO Center= 1.1D-01, 3.1D-01, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.402087 2 C px 17 -1.066617 2 C py + 47 -1.021418 10 C py 31 0.891400 6 C px + 30 -0.848315 6 C s 18 0.826517 2 C pz + 52 0.747005 12 H s 6 0.740154 1 C s + 32 -0.606101 6 C py 37 -0.590710 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.174583D+00 + MO Center= -3.1D-01, -3.3D-01, 7.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.225763 2 C px 30 -1.331794 6 C s + 31 1.205525 6 C px 17 -0.982421 2 C py + 18 0.928623 2 C pz 45 0.890142 10 C s + 8 0.882373 1 C py 35 -0.658817 7 H s + 7 0.586296 1 C px 21 -0.585014 4 H s + + Vector 48 Occ=0.000000D+00 E= 1.434972D+00 + MO Center= 5.0D-01, -3.3D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.363307 6 C s 26 -1.270785 6 C s + 11 -0.923095 2 C s 15 0.902558 2 C s + 16 -0.813070 2 C px 35 -0.643752 7 H s + 37 -0.607940 8 H s 2 -0.543173 1 C s + 41 -0.524954 10 C s 45 0.510175 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.523521D+00 + MO Center= 6.5D-01, -4.5D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.174685 2 C py 16 2.316756 2 C px + 32 -2.271908 6 C py 45 -1.707361 10 C s + 31 -1.499596 6 C px 18 -1.380194 2 C pz + 6 1.321772 1 C s 33 1.045413 6 C pz + 7 0.863553 1 C px 35 -0.830303 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.761575D+00 + MO Center= 4.0D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.647950 6 C s 6 -2.287784 1 C s + 16 -1.850473 2 C px 45 -1.802903 10 C s + 15 -1.646008 2 C s 26 -1.275606 6 C s + 2 1.010806 1 C s 41 0.970167 10 C s + 31 -0.840586 6 C px 32 0.727941 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.901838D+00 + MO Center= 1.5D-01, -1.0D-02, 4.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.196283 2 C s 45 -2.992681 10 C s + 30 -2.470261 6 C s 6 -2.276780 1 C s + 11 -1.651139 2 C s 41 1.044050 10 C s + 2 0.775104 1 C s 31 0.698293 6 C px + 47 0.587072 10 C py 7 -0.539737 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.055663D+00 + MO Center= -5.7D-01, 8.6D-02, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.365102 1 C s 45 -4.034146 10 C s + 17 2.276691 2 C py 16 1.670988 2 C px + 2 -1.550988 1 C s 41 1.455875 10 C s + 18 -0.903417 2 C pz 47 0.815217 10 C py + 7 0.792918 1 C px 32 -0.787804 6 C py center of mass -------------- - x = -0.01848558 y = 0.09206489 z = 0.06886088 + x = 0.15905880 y = -0.23483694 z = 0.10554131 moments of inertia (a.u.) ------------------ - 194.821455698819 -9.674299982136 14.525154185676 - -9.674299982136 210.720949072593 6.037517481362 - 14.525154185676 6.037517481362 377.780802337407 + 205.417943296224 -24.120376613934 -21.614969702304 + -24.120376613934 245.360282220960 72.986025588767 + -21.614969702304 72.986025588767 336.983250161261 Multipole analysis of the density --------------------------------- @@ -55444,19 +90763,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.052001 0.361912 0.361912 -0.775825 - 1 0 1 0 -0.188334 -0.982612 -0.982612 1.776889 - 1 0 0 1 -0.029610 -0.951851 -0.951851 1.874092 + 1 1 0 0 -0.179547 -2.079199 -2.079199 3.978851 + 1 0 1 0 0.049645 3.577628 3.577628 -7.105611 + 1 0 0 1 -0.100511 -1.405612 -1.405612 2.710713 - 2 2 0 0 -19.019029 -73.852416 -73.852416 128.685802 - 2 1 1 0 0.381930 -3.195665 -3.195665 6.773260 - 2 1 0 1 0.123969 4.573943 4.573943 -9.023918 - 2 0 2 0 -19.836821 -67.880495 -67.880495 115.924169 - 2 0 1 1 -0.389436 1.765259 1.765259 -3.919955 - 2 0 0 2 -20.642107 -16.903950 -16.903950 13.165792 + 2 2 0 0 -19.047885 -70.882653 -70.882653 122.717421 + 2 1 1 0 0.445651 -7.487044 -7.487044 15.419740 + 2 1 0 1 0.065203 -6.579087 -6.579087 13.223377 + 2 0 2 0 -19.437105 -59.363788 -59.363788 99.290471 + 2 0 1 1 -0.522855 22.929161 22.929161 -46.381178 + 2 0 0 2 -20.409676 -30.115966 -30.115966 39.822255 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -55477,27 +90857,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.429195 -1.259768 0.264363 0.002576 -0.003367 -0.004641 - 2 C -0.025747 0.287739 0.245294 0.005164 -0.008402 -0.011569 - 3 H -2.812279 -2.139841 -1.587093 -0.003988 -0.002890 -0.001397 - 4 H -4.011401 -0.035996 0.727122 0.006925 -0.000280 -0.001376 - 5 H -2.318736 -2.798666 1.642044 0.000482 -0.000180 -0.002259 - 6 C 2.317789 -1.230400 -0.116435 0.003802 -0.006298 0.010204 - 7 H 2.451178 -2.789257 1.297609 0.003999 0.003493 0.027495 - 8 H 4.053733 -0.114299 0.058278 0.003384 -0.002059 0.002503 - 9 H 1.750401 -1.333923 -2.176792 -0.035361 0.041596 -0.009341 - 10 C 0.094409 2.768627 -0.062002 0.003229 -0.007672 -0.015613 - 11 H -1.553974 3.914768 0.196031 0.007628 -0.009766 0.007039 - 12 H 1.921714 3.676917 -0.270420 0.002160 -0.004176 -0.001045 + 1 C -2.258494 -1.550406 0.355448 -0.008379 -0.002615 -0.000559 + 2 C 0.301767 -0.279631 0.247581 0.000423 0.005826 -0.006882 + 3 H -2.933116 -2.067954 -1.511650 -0.000111 0.000795 0.009557 + 4 H -3.652080 -0.298308 1.152246 0.009088 -0.008873 -0.006499 + 5 H -2.181428 -3.239189 1.477408 -0.000201 0.011966 -0.008405 + 6 C 2.405895 -1.297980 1.134524 -0.004923 -0.001702 -0.006190 + 7 H 2.364839 -3.029071 2.167822 -0.003140 0.013358 -0.004923 + 8 H 4.209749 -0.348896 0.924201 -0.001190 0.000676 -0.001465 + 9 H -0.027337 1.452940 -3.053579 0.010397 -0.011529 0.030523 + 10 C 0.375159 2.119398 -1.202534 -0.010332 -0.004065 -0.009702 + 11 H -0.985247 3.462248 -0.472495 0.009406 -0.005535 0.004566 + 12 H 2.237503 3.014331 -1.183356 -0.001039 0.001697 -0.000020 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 3 energy= -156.339534 + string: finished bead 3 energy= -156.365573 string: running bead 4 NWChem DFT Module @@ -55507,6 +90887,16 @@ string: finished bead 3 energy= -156.339534 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -55523,9 +90913,9 @@ string: finished bead 3 energy= -156.339534 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -55554,7 +90944,7 @@ string: finished bead 3 energy= -156.339534 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -55566,315 +90956,575 @@ string: finished bead 3 energy= -156.339534 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 382.0 - Time prior to 1st pass: 382.0 + Time after variat. SCF: 66.2 + Time prior to 1st pass: 66.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215446 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.849D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 919160 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2687630912 -2.77D+02 3.96D-03 2.93D-02 383.8 - d= 0,ls=0.0,diis 2 -156.2765379295 -7.77D-03 7.76D-04 4.14D-04 384.6 - d= 0,ls=0.0,diis 3 -156.2765970365 -5.91D-05 3.88D-04 4.39D-04 385.2 - d= 0,ls=0.0,diis 4 -156.2766532632 -5.62D-05 1.08D-04 3.31D-05 385.6 - d= 0,ls=0.0,diis 5 -156.2766578010 -4.54D-06 3.00D-05 2.19D-06 386.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2766581170 -3.16D-07 8.33D-06 1.32D-07 386.3 - d= 0,ls=0.0,diis 7 -156.2766581370 -2.00D-08 1.85D-06 2.31D-09 386.7 + d= 0,ls=0.0,diis 1 -155.4470266085 -2.76D+02 7.03D-02 1.85D+00 66.3 + d= 0,ls=0.0,diis 2 -156.1767208833 -7.30D-01 2.96D-02 1.13D+00 66.3 + d= 0,ls=0.0,diis 3 -156.2854981322 -1.09D-01 1.10D-02 5.91D-01 66.3 + d= 0,ls=0.0,diis 4 -156.3623033908 -7.68D-02 3.24D-03 2.21D-02 66.4 + d= 0,ls=0.0,diis 5 -156.3649393453 -2.64D-03 8.40D-04 2.28D-03 66.4 + d= 0,ls=0.0,diis 6 -156.3652438765 -3.05D-04 1.00D-04 2.11D-05 66.4 + d= 0,ls=0.0,diis 7 -156.3652467003 -2.82D-06 2.70D-05 2.34D-06 66.5 + d= 0,ls=0.0,diis 8 -156.3652469933 -2.93D-07 7.44D-06 1.47D-07 66.5 - Total DFT energy = -156.276658137016 - One electron energy = -447.309555400089 - Coulomb energy = 194.877346349820 - Exchange-Corr. energy = -24.555076824897 - Nuclear repulsion energy = 120.710627738150 + Total DFT energy = -156.365246993287 + One electron energy = -448.029240397766 + Coulomb energy = 195.325735560931 + Exchange-Corr. energy = -24.675292671849 + Nuclear repulsion energy = 121.013550515397 - Numeric. integr. density = 32.000031237120 + Numeric. integr. density = 32.000002577822 - Total iterative time = 4.7s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008677D+01 - MO Center= 3.7D-02, 1.5D+00, -9.4D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012341D+01 + MO Center= 1.6D-01, -1.5D-01, 1.2D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985479 10 C s + 10 0.985603 2 C s 11 0.110370 2 C s + 15 -0.097336 2 C s 30 0.034505 6 C s - Vector 5 Occ=2.000000D+00 E=-8.281766D-01 - MO Center= 1.0D-01, 5.2D-02, -2.1D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.010676D+01 + MO Center= -1.2D+00, -8.1D-01, 1.9D-01, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.391305 2 C s 30 0.231424 6 C s - 6 0.188726 1 C s 10 -0.168420 2 C s - 11 0.165157 2 C s 45 0.154617 10 C s + 1 0.984588 1 C s 2 0.112865 1 C s + 6 -0.097019 1 C s 40 -0.054730 10 C s - Vector 6 Occ=2.000000D+00 E=-6.981797D-01 - MO Center= -7.0D-01, -4.7D-01, 9.2D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.010204D+01 + MO Center= 1.9D-01, 1.1D+00, -6.3D-01, r^2= 5.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.564094 1 C s 30 -0.267267 6 C s - 1 -0.184730 1 C s 2 0.174869 1 C s + 40 0.984395 10 C s 41 0.112929 10 C s + 45 -0.097486 10 C s 1 0.053456 1 C s + 25 -0.025475 6 C s - Vector 7 Occ=2.000000D+00 E=-6.706275D-01 - MO Center= 3.8D-01, 4.9D-01, 2.4D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.009453D+01 + MO Center= 1.3D+00, -6.8D-01, 6.0D-01, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.414416 10 C s 30 0.403602 6 C s - 13 -0.202141 2 C py 41 -0.168490 10 C s - 40 0.162852 10 C s + 25 0.984954 6 C s 26 0.106724 6 C s + 30 -0.082619 6 C s 15 0.026218 2 C s - Vector 8 Occ=2.000000D+00 E=-5.227107D-01 - MO Center= 3.6D-01, 1.3D-01, 7.9D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.117499D-01 + MO Center= 1.1D-01, -7.1D-02, 2.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468338 2 C s 30 -0.284702 6 C s - 45 -0.268761 10 C s 6 -0.179063 1 C s - 27 -0.177933 6 C px 43 -0.161215 10 C py + 15 0.327927 2 C s 45 0.260620 10 C s + 6 0.225849 1 C s 30 0.187765 6 C s + 11 0.170083 2 C s 10 -0.161829 2 C s + 26 0.109264 6 C s 40 -0.108750 10 C s + 41 0.107228 10 C s 25 -0.098837 6 C s - Vector 9 Occ=2.000000D+00 E=-4.703269D-01 - MO Center= 8.5D-02, -1.4D-01, -1.6D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.976744D-01 + MO Center= -5.8D-01, -7.2D-02, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.173521 10 C px 12 0.161644 2 C px - 29 -0.160659 6 C pz + 6 0.500578 1 C s 45 -0.421446 10 C s + 1 -0.164605 1 C s 2 0.155549 1 C s + 40 0.137837 10 C s 41 -0.129495 10 C s + 13 -0.106886 2 C py 23 0.103271 5 H s + 21 0.095742 4 H s 19 0.094544 3 H s - Vector 10 Occ=2.000000D+00 E=-4.469087D-01 - MO Center= -3.6D-02, 2.4D-01, 9.7D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.823399D-01 + MO Center= 4.7D-01, -2.0D-01, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.225032 10 C py 13 0.219128 2 C py - 45 -0.190460 10 C s 27 0.187829 6 C px - 17 0.174441 2 C py 3 -0.172470 1 C px + 30 0.415017 6 C s 45 -0.321657 10 C s + 6 -0.237311 1 C s 26 0.175192 6 C s + 25 -0.166638 6 C s 12 0.156765 2 C px + 40 0.105119 10 C s 15 0.102220 2 C s + 34 0.100478 7 H s 41 -0.100815 10 C s - Vector 11 Occ=2.000000D+00 E=-4.289320D-01 - MO Center= -4.7D-01, -1.2D-02, 2.1D-02, r^2= 3.1D+00 + Vector 8 Occ=2.000000D+00 E=-5.205230D-01 + MO Center= 4.4D-01, -2.5D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.239993 1 C pz 42 0.188001 10 C px - 9 0.185849 1 C pz 23 0.157652 5 H s + 15 0.468937 2 C s 30 -0.279404 6 C s + 45 -0.204922 10 C s 27 -0.176117 6 C px + 6 -0.171065 1 C s 3 0.147178 1 C px + 43 -0.146690 10 C py 11 0.138342 2 C s + 10 -0.134453 2 C s 36 -0.125428 8 H s - Vector 12 Occ=2.000000D+00 E=-3.897911D-01 - MO Center= -5.3D-01, -3.0D-01, -8.5D-02, r^2= 3.3D+00 + Vector 9 Occ=2.000000D+00 E=-4.550173D-01 + MO Center= 4.4D-01, -2.8D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.242381 1 C pz 9 0.196409 1 C pz - 19 -0.185479 3 H s 20 -0.173601 3 H s - 43 0.172779 10 C py 29 -0.166048 6 C pz + 28 0.230932 6 C py 3 -0.169281 1 C px + 34 -0.165794 7 H s 12 0.158617 2 C px + 42 0.146870 10 C px 32 0.142658 6 C py + 13 0.129824 2 C py 35 -0.128958 7 H s + 29 -0.121947 6 C pz 36 0.118354 8 H s - Vector 13 Occ=2.000000D+00 E=-3.733210D-01 - MO Center= -3.3D-01, 9.9D-02, 1.7D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.473652D-01 + MO Center= 1.8D-01, -6.6D-02, 1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.250635 1 C py 42 0.224866 10 C px - 8 0.199801 1 C py 23 -0.175669 5 H s - 24 -0.170344 5 H s 51 0.164678 12 H s - 46 0.159307 10 C px 52 0.159366 12 H s + 27 0.193650 6 C px 43 -0.179622 10 C py + 5 -0.158491 1 C pz 4 0.151114 1 C py + 12 -0.144443 2 C px 42 -0.143372 10 C px + 23 -0.142379 5 H s 51 -0.141895 12 H s + 14 -0.140396 2 C pz 30 0.133959 6 C s - Vector 14 Occ=2.000000D+00 E=-3.524721D-01 - MO Center= 3.0D-01, -1.7D-01, 9.6D-02, r^2= 3.2D+00 + Vector 11 Occ=2.000000D+00 E=-4.424454D-01 + MO Center= -3.7D-01, 2.9D-01, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.252703 1 C px 37 0.204666 8 H s - 7 0.196964 1 C px 27 0.194923 6 C px - 12 -0.192832 2 C px 36 0.181188 8 H s - 13 -0.155793 2 C py 28 0.153934 6 C py - 31 0.150667 6 C px + 44 0.241358 10 C pz 4 0.183688 1 C py + 48 0.167474 10 C pz 38 -0.161539 9 H s + 39 -0.135760 9 H s 49 0.133895 11 H s + 21 0.131835 4 H s 8 0.131160 1 C py + 13 0.124670 2 C py 5 0.117011 1 C pz - Vector 15 Occ=2.000000D+00 E=-3.251766D-01 - MO Center= 2.9D-01, -5.5D-02, -3.9D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.930501D-01 + MO Center= -9.2D-01, -8.2D-02, -2.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.233447 6 C py 12 0.217020 2 C px - 32 0.181981 6 C py 39 -0.181586 9 H s - 16 0.168768 2 C px + 5 0.289782 1 C pz 9 0.228039 1 C pz + 19 -0.196973 3 H s 44 -0.189919 10 C pz + 20 -0.177683 3 H s 21 0.163182 4 H s + 48 -0.149233 10 C pz 22 0.143728 4 H s + 38 0.142690 9 H s 43 -0.135927 10 C py - Vector 16 Occ=2.000000D+00 E=-2.068335D-01 - MO Center= 2.7D-01, 5.7D-01, -1.6D-01, r^2= 2.4D+00 + Vector 13 Occ=2.000000D+00 E=-3.728619D-01 + MO Center= -3.0D-01, -5.5D-01, 2.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.386547 10 C pz 44 0.338051 10 C pz - 18 0.288028 2 C pz 33 -0.242864 6 C pz - 14 0.238097 2 C pz 29 -0.203560 6 C pz - 39 0.204554 9 H s + 4 0.215321 1 C py 23 -0.201272 5 H s + 27 -0.195848 6 C px 24 -0.184466 5 H s + 8 0.173366 1 C py 3 -0.162095 1 C px + 5 -0.142854 1 C pz 42 0.143027 10 C px + 36 -0.141472 8 H s 37 -0.139884 8 H s - Vector 17 Occ=0.000000D+00 E= 3.359481D-02 - MO Center= -8.1D-02, 5.0D-01, -1.4D-01, r^2= 2.7D+00 + Vector 14 Occ=2.000000D+00 E=-3.593117D-01 + MO Center= 2.3D-01, 5.1D-01, -2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.701738 2 C pz 48 -0.577249 10 C pz - 20 0.456277 3 H s 39 0.436881 9 H s - 14 0.385173 2 C pz 44 -0.289007 10 C pz - 45 0.190248 10 C s 6 -0.185852 1 C s - 9 0.165446 1 C pz + 42 0.275188 10 C px 12 -0.235027 2 C px + 46 0.230595 10 C px 51 0.185446 12 H s + 52 0.183955 12 H s 3 0.178117 1 C px + 27 0.157112 6 C px 16 -0.147465 2 C px + 50 -0.138901 11 H s 7 0.137192 1 C px - Vector 18 Occ=0.000000D+00 E= 5.094280D-02 - MO Center= 8.2D-01, -5.7D-01, -6.0D-01, r^2= 2.7D+00 + Vector 15 Occ=2.000000D+00 E=-3.351097D-01 + MO Center= 3.5D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.065138 9 H s 30 -0.950779 6 C s - 33 0.495112 6 C pz 35 0.493406 7 H s - 6 -0.316526 1 C s 32 0.278639 6 C py - 24 0.246321 5 H s 45 -0.233043 10 C s - 29 0.228632 6 C pz 20 0.224699 3 H s + 13 0.253938 2 C py 43 -0.219123 10 C py + 3 -0.176501 1 C px 17 0.171914 2 C py + 35 0.169527 7 H s 47 -0.166892 10 C py + 44 0.164928 10 C pz 28 -0.161378 6 C py + 34 0.156660 7 H s 4 -0.149757 1 C py - Vector 19 Occ=0.000000D+00 E= 1.337939D-01 - MO Center= -1.6D-01, 1.4D-01, 1.4D-01, r^2= 6.1D+00 + Vector 16 Occ=2.000000D+00 E=-2.407975D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.380240 1 C s 22 -0.927567 4 H s - 37 -0.844203 8 H s 52 -0.717632 12 H s - 24 -0.637541 5 H s 45 0.630626 10 C s - 31 0.516015 6 C px 47 0.498445 10 C py - 30 0.465697 6 C s 50 -0.454974 11 H s + 33 0.325053 6 C pz 29 0.299478 6 C pz + 18 0.281143 2 C pz 14 0.274623 2 C pz + 32 0.190269 6 C py 28 0.179098 6 C py + 17 0.135908 2 C py 13 0.134581 2 C py + 39 0.130972 9 H s 20 0.124352 3 H s - Vector 20 Occ=0.000000D+00 E= 1.614202D-01 - MO Center= 4.9D-01, -8.2D-01, 3.4D-01, r^2= 4.6D+00 + Vector 17 Occ=0.000000D+00 E= 4.179288D-02 + MO Center= 5.2D-01, -3.6D-01, 2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.148318 7 H s 24 0.922937 5 H s - 37 -0.775930 8 H s 32 0.770591 6 C py - 8 0.678113 1 C py 33 -0.670703 6 C pz - 39 -0.532959 9 H s 22 -0.315715 4 H s - 50 0.310584 11 H s 9 -0.293590 1 C pz + 18 0.554518 2 C pz 33 -0.553053 6 C pz + 32 -0.332039 6 C py 14 0.330294 2 C pz + 20 0.325843 3 H s 17 0.300617 2 C py + 29 -0.288289 6 C pz 39 0.256411 9 H s + 22 -0.225228 4 H s 50 -0.224753 11 H s - Vector 21 Occ=0.000000D+00 E= 1.686714D-01 - MO Center= -6.9D-01, 4.0D-01, 2.4D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.233732D-01 + MO Center= -1.5D-01, 3.6D-02, -1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.007507 4 H s 50 0.891825 11 H s - 52 -0.834726 12 H s 7 0.812844 1 C px - 24 -0.783688 5 H s 46 0.748061 10 C px - 8 -0.450727 1 C py 31 0.349837 6 C px - 16 0.298616 2 C px 30 -0.245015 6 C s + 6 1.299034 1 C s 45 1.233995 10 C s + 52 -0.711008 12 H s 24 -0.686510 5 H s + 30 0.666096 6 C s 22 -0.656205 4 H s + 20 -0.648602 3 H s 39 -0.632572 9 H s + 50 -0.613011 11 H s 37 -0.577117 8 H s - Vector 22 Occ=0.000000D+00 E= 1.793078D-01 - MO Center= -2.9D-01, -6.2D-01, -5.4D-02, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.601007D-01 + MO Center= 1.6D-02, 3.9D-01, -2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.702221 1 C s 20 -1.142985 3 H s - 30 -0.925467 6 C s 35 0.829122 7 H s - 24 -0.733606 5 H s 37 0.606995 8 H s - 45 -0.533509 10 C s 52 0.507643 12 H s - 22 -0.435357 4 H s 33 -0.432225 6 C pz + 52 -0.946664 12 H s 46 0.874245 10 C px + 50 0.739355 11 H s 39 0.667174 9 H s + 22 0.645388 4 H s 37 -0.625282 8 H s + 24 -0.608792 5 H s 20 0.605310 3 H s + 7 0.499627 1 C px 31 0.458534 6 C px - Vector 23 Occ=0.000000D+00 E= 2.006448D-01 - MO Center= 7.1D-01, 5.1D-01, 1.0D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.727699D-01 + MO Center= 4.1D-01, -7.8D-01, 5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.524751 6 C s 45 -1.396650 10 C s - 37 -1.014170 8 H s 50 0.926732 11 H s - 52 0.882265 12 H s 35 -0.766766 7 H s - 15 -0.543222 2 C s 20 -0.494699 3 H s - 33 0.449560 6 C pz 17 0.444415 2 C py + 35 1.077656 7 H s 24 0.897860 5 H s + 37 -0.884036 8 H s 8 0.712606 1 C py + 32 0.707288 6 C py 22 -0.410076 4 H s + 33 -0.392890 6 C pz 52 -0.390143 12 H s + 9 -0.360605 1 C pz 31 0.350380 6 C px - Vector 24 Occ=0.000000D+00 E= 2.086627D-01 - MO Center= -1.1D+00, -3.0D-01, -1.3D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.913953D-01 + MO Center= -7.0D-01, 2.5D-01, -2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.288524 3 H s 9 1.187111 1 C pz - 45 -1.075188 10 C s 22 -0.832346 4 H s - 24 -0.805693 5 H s 50 0.602587 11 H s - 52 0.530722 12 H s 15 0.445080 2 C s - 18 -0.413092 2 C pz 39 -0.362850 9 H s + 6 1.807779 1 C s 45 -1.753999 10 C s + 50 0.955807 11 H s 20 -0.845218 3 H s + 22 -0.780181 4 H s 24 -0.756926 5 H s + 39 0.754075 9 H s 52 0.707079 12 H s + 17 0.304582 2 C py 47 -0.304861 10 C py - Vector 25 Occ=0.000000D+00 E= 2.400703D-01 - MO Center= -1.4D-01, 3.4D-01, 2.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.973345D-01 + MO Center= 3.8D-01, -2.1D-01, -7.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.063438 11 H s 22 -0.931972 4 H s - 32 -0.852249 6 C py 37 0.817371 8 H s - 8 0.807705 1 C py 24 0.783271 5 H s - 35 -0.736285 7 H s 46 0.734173 10 C px - 52 -0.699889 12 H s 30 -0.595719 6 C s + 30 1.362546 6 C s 37 -0.871809 8 H s + 35 -0.797791 7 H s 39 0.786113 9 H s + 45 -0.770398 10 C s 20 0.702625 3 H s + 52 0.607752 12 H s 22 -0.564226 4 H s + 50 -0.559857 11 H s 6 -0.537438 1 C s - Vector 26 Occ=0.000000D+00 E= 2.551610D-01 - MO Center= -3.2D-01, -3.1D-01, 1.2D-01, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.034370D-01 + MO Center= -1.6D-01, -1.2D-01, 2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.857119 2 C s 6 -1.238255 1 C s - 7 -1.017871 1 C px 31 1.017369 6 C px - 30 -0.832209 6 C s 45 -0.732994 10 C s - 17 -0.692086 2 C py 8 -0.682884 1 C py - 50 0.392630 11 H s 37 -0.379594 8 H s + 30 1.265894 6 C s 22 1.003841 4 H s + 9 -0.748265 1 C pz 35 -0.737291 7 H s + 37 -0.712999 8 H s 6 -0.704806 1 C s + 20 -0.663641 3 H s 39 -0.661723 9 H s + 48 -0.632021 10 C pz 50 0.607571 11 H s - Vector 27 Occ=0.000000D+00 E= 3.453923D-01 - MO Center= 2.9D-01, 2.5D-01, -1.6D-03, r^2= 4.6D+00 + Vector 24 Occ=0.000000D+00 E= 2.171601D-01 + MO Center= -7.8D-01, 3.7D-01, -6.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.354514 2 C px 30 -1.454585 6 C s - 46 -1.439096 10 C px 52 1.156016 12 H s - 31 1.141851 6 C px 6 1.041410 1 C s - 50 -1.022065 11 H s 32 -0.996690 6 C py - 8 0.860658 1 C py 7 0.833946 1 C px + 39 1.229383 9 H s 20 -1.056735 3 H s + 50 -1.042831 11 H s 48 0.938342 10 C pz + 22 0.835496 4 H s 9 -0.803646 1 C pz + 47 0.515661 10 C py 8 -0.325708 1 C py + 15 -0.323668 2 C s 7 0.260315 1 C px - Vector 28 Occ=0.000000D+00 E= 4.143613D-01 - MO Center= 6.3D-02, 1.2D+00, -6.8D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.418370D-01 + MO Center= 1.1D-01, -3.5D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.013681 2 C py 45 -2.866354 10 C s - 47 2.662508 10 C py 15 2.157317 2 C s - 31 -0.935296 6 C px 7 0.792709 1 C px - 37 0.658509 8 H s 22 0.481278 4 H s - 6 0.453101 1 C s 30 0.455059 6 C s + 24 1.162882 5 H s 52 -0.962014 12 H s + 35 -0.898327 7 H s 46 0.836543 10 C px + 8 0.654516 1 C py 37 0.657233 8 H s + 22 -0.609346 4 H s 50 0.589053 11 H s + 7 -0.564571 1 C px 32 -0.511620 6 C py - Vector 29 Occ=0.000000D+00 E= 6.485236D-01 - MO Center= -1.2D-01, -5.3D-01, 4.9D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.609286D-01 + MO Center= -2.4D-01, -3.2D-02, -1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.629059 6 C px 8 0.590805 1 C py - 27 -0.476388 6 C px 3 0.404184 1 C px - 7 -0.406089 1 C px 21 -0.364778 4 H s - 43 0.346169 10 C py 4 -0.330444 1 C py - 23 0.308341 5 H s 36 -0.306678 8 H s + 15 2.950081 2 C s 45 -1.237787 10 C s + 47 1.034672 10 C py 6 -1.016028 1 C s + 7 -0.968501 1 C px 30 -0.788508 6 C s + 8 -0.608389 1 C py 16 -0.597765 2 C px + 39 0.396244 9 H s 31 0.368553 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.493287D-01 + MO Center= 2.9D-01, -7.1D-02, 6.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.853875 2 C py 16 1.402001 2 C px + 45 -1.318822 10 C s 7 1.288610 1 C px + 32 -1.249709 6 C py 47 1.212440 10 C py + 37 1.138611 8 H s 35 -1.126515 7 H s + 6 1.083231 1 C s 18 -0.789786 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.386928D-01 + MO Center= 1.1D+00, -5.7D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.969403 6 C s 16 -2.606554 2 C px + 31 -2.489933 6 C px 15 -2.350757 2 C s + 17 1.341096 2 C py 18 -1.216274 2 C pz + 32 1.146959 6 C py 33 -1.041402 6 C pz + 8 -0.866550 1 C py 46 0.853200 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.455079D-01 + MO Center= -4.5D-01, 6.1D-02, -1.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.599994 1 C py 46 -0.572278 10 C px + 4 -0.456133 1 C py 42 0.444289 10 C px + 23 0.383049 5 H s 47 -0.375527 10 C py + 9 -0.370538 1 C pz 15 -0.351161 2 C s + 51 0.345374 12 H s 27 -0.288775 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.878053D-01 + MO Center= -2.6D-01, -4.3D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.005319 1 C px 3 -0.660779 1 C px + 16 0.561939 2 C px 32 -0.547519 6 C py + 46 -0.474761 10 C px 48 -0.409976 10 C pz + 31 -0.396239 6 C px 15 -0.312646 2 C s + 6 0.306743 1 C s 34 -0.293523 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.016828D-01 + MO Center= 3.8D-01, -1.9D-01, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.657026 10 C py 9 0.594836 1 C pz + 29 -0.595758 6 C pz 33 0.565701 6 C pz + 14 -0.431994 2 C pz 48 0.377011 10 C pz + 43 -0.306749 10 C py 5 -0.286835 1 C pz + 49 -0.273084 11 H s 19 0.270962 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.221171D-01 + MO Center= 9.3D-02, 2.6D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.859968 2 C px 47 -0.795842 10 C py + 7 0.642949 1 C px 8 0.596292 1 C py + 43 0.578988 10 C py 48 0.547938 10 C pz + 15 -0.537471 2 C s 30 -0.531689 6 C s + 44 -0.452000 10 C pz 3 -0.443863 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.509721D-01 + MO Center= -3.0D-01, 1.6D-01, -1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.935892 10 C pz 9 -0.722478 1 C pz + 47 0.639481 10 C py 8 -0.559608 1 C py + 44 -0.562348 10 C pz 5 0.443697 1 C pz + 38 0.362507 9 H s 19 -0.341376 3 H s + 18 -0.339177 2 C pz 21 0.326129 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.195276D-01 + MO Center= 6.3D-01, -3.0D-01, 3.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.691171 6 C pz 29 -0.613413 6 C pz + 17 -0.598204 2 C py 32 0.572076 6 C py + 16 0.528697 2 C px 30 -0.528565 6 C s + 28 -0.505292 6 C py 48 -0.446345 10 C pz + 9 -0.394559 1 C pz 45 0.334485 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.499576D-01 + MO Center= 7.1D-01, -1.8D-01, 3.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.984988 6 C s 16 -0.862106 2 C px + 34 -0.533887 7 H s 8 -0.515705 1 C py + 9 0.510567 1 C pz 13 0.510346 2 C py + 33 0.497369 6 C pz 46 0.469140 10 C px + 47 -0.467105 10 C py 6 -0.389511 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.572212D-01 + MO Center= 5.8D-01, -1.6D-01, 2.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.776526 2 C px 17 0.739731 2 C py + 7 0.731600 1 C px 12 -0.624220 2 C px + 36 -0.572994 8 H s 47 0.461788 10 C py + 48 -0.405242 10 C pz 31 0.386122 6 C px + 13 -0.354060 2 C py 51 -0.345899 12 H s + + Vector 37 Occ=0.000000D+00 E= 8.856509D-01 + MO Center= -7.0D-02, -4.3D-01, 2.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.570737 2 C pz 16 1.017737 2 C px + 30 -0.976212 6 C s 9 -0.912953 1 C pz + 45 0.851169 10 C s 17 -0.815308 2 C py + 46 -0.785364 10 C px 14 -0.641719 2 C pz + 7 -0.610889 1 C px 6 0.597174 1 C s + + Vector 38 Occ=0.000000D+00 E= 9.280140D-01 + MO Center= -1.3D-01, -9.5D-02, -5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.183218 2 C px 8 1.171243 1 C py + 17 -1.170947 2 C py 48 1.001855 10 C pz + 30 -0.817075 6 C s 9 0.805987 1 C pz + 46 -0.777868 10 C px 47 0.684262 10 C py + 18 -0.680592 2 C pz 22 -0.659144 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.987820D-01 + MO Center= -3.3D-01, -3.1D-01, 3.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.188110 2 C py 8 -0.978357 1 C py + 9 0.941015 1 C pz 46 -0.873062 10 C px + 18 -0.835801 2 C pz 24 -0.803202 5 H s + 45 -0.780348 10 C s 37 0.680878 8 H s + 20 0.638370 3 H s 31 -0.616449 6 C px + + Vector 40 Occ=0.000000D+00 E= 1.005593D+00 + MO Center= -1.0D-01, 4.0D-01, -2.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.306273 2 C px 46 -1.257942 10 C px + 52 0.738118 12 H s 30 -0.702389 6 C s + 6 0.690473 1 C s 50 -0.641500 11 H s + 32 -0.622307 6 C py 42 0.587519 10 C px + 35 -0.578553 7 H s 49 0.529262 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.055622D+00 + MO Center= -3.4D-01, -2.4D-01, -1.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.925631 3 H s 37 -0.848427 8 H s + 31 0.752004 6 C px 32 0.712362 6 C py + 35 0.681913 7 H s 19 -0.615393 3 H s + 50 -0.608992 11 H s 33 -0.577281 6 C pz + 18 0.545743 2 C pz 9 0.541353 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.064193D+00 + MO Center= 2.6D-01, -4.6D-01, 2.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.337025 6 C py 37 -1.141154 8 H s + 35 1.065994 7 H s 31 0.930093 6 C px + 46 -0.816596 10 C px 22 0.795415 4 H s + 8 -0.661590 1 C py 28 -0.642694 6 C py + 52 0.476183 12 H s 27 -0.450600 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.088145D+00 + MO Center= -1.1D-01, 1.3D-01, 1.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.773330 12 H s 23 0.728809 5 H s + 52 0.697283 12 H s 24 -0.624285 5 H s + 22 0.480704 4 H s 16 -0.457237 2 C px + 49 0.437422 11 H s 21 -0.423846 4 H s + 17 -0.407069 2 C py 50 -0.386173 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.106068D+00 + MO Center= -4.7D-01, 7.3D-01, -6.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.154684 9 H s 50 -0.940714 11 H s + 22 0.787068 4 H s 20 -0.719175 3 H s + 38 -0.719838 9 H s 47 0.605539 10 C py + 49 0.571269 11 H s 48 0.561181 10 C pz + 52 -0.502106 12 H s 21 -0.494311 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.123677D+00 + MO Center= -4.7D-02, -3.5D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.048139 5 H s 23 -0.823628 5 H s + 52 0.725144 12 H s 51 -0.687342 12 H s + 35 -0.613728 7 H s 30 0.604522 6 C s + 16 -0.443172 2 C px 37 -0.418170 8 H s + 31 0.385704 6 C px 45 -0.377648 10 C s + + Vector 46 Occ=0.000000D+00 E= 1.167720D+00 + MO Center= 1.5D-01, 2.5D-01, -1.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.657106 2 C px 17 -1.137029 2 C py + 30 -1.000283 6 C s 31 0.984266 6 C px + 47 -0.983111 10 C py 18 0.924101 2 C pz + 6 0.785210 1 C s 32 -0.646106 6 C py + 52 0.648116 12 H s 35 -0.619787 7 H s + + Vector 47 Occ=0.000000D+00 E= 1.177309D+00 + MO Center= -4.3D-01, -3.4D-01, 4.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.033882 2 C px 30 -1.205978 6 C s + 31 1.121368 6 C px 8 0.903317 1 C py + 17 -0.863160 2 C py 45 0.866617 10 C s + 18 0.847201 2 C pz 24 0.644931 5 H s + 35 -0.628522 7 H s 7 0.604652 1 C px + + Vector 48 Occ=0.000000D+00 E= 1.435670D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.361591 6 C s 26 -1.269531 6 C s + 11 -0.921340 2 C s 15 0.909821 2 C s + 16 -0.795227 2 C px 35 -0.653628 7 H s + 37 -0.598473 8 H s 2 -0.538860 1 C s + 41 -0.530514 10 C s 45 0.505334 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.526492D+00 + MO Center= 6.5D-01, -4.4D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.197342 2 C py 16 2.333629 2 C px + 32 -2.270700 6 C py 45 -1.712315 10 C s + 31 -1.513448 6 C px 18 -1.387484 2 C pz + 6 1.320576 1 C s 33 1.038027 6 C pz + 7 0.879617 1 C px 35 -0.828206 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.762322D+00 + MO Center= 4.0D-01, -2.6D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.685004 6 C s 6 -2.274259 1 C s + 16 -1.855580 2 C px 45 -1.821201 10 C s + 15 -1.687374 2 C s 26 -1.280289 6 C s + 2 1.004411 1 C s 41 0.967340 10 C s + 31 -0.858299 6 C px 32 0.708490 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904016D+00 + MO Center= 1.3D-01, -3.1D-02, 4.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.198888 2 C s 45 -2.967424 10 C s + 30 -2.447705 6 C s 6 -2.380791 1 C s + 11 -1.647598 2 C s 41 1.030482 10 C s + 2 0.807052 1 C s 31 0.703004 6 C px + 47 0.576856 10 C py 7 -0.554286 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.057431D+00 + MO Center= -5.6D-01, 1.0D-01, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.357144 1 C s 45 -4.136557 10 C s + 17 2.312432 2 C py 16 1.670041 2 C px + 2 -1.540383 1 C s 41 1.470046 10 C s + 18 -0.933585 2 C pz 47 0.825116 10 C py + 32 -0.807106 6 C py 7 0.781296 1 C px center of mass -------------- - x = -0.02815564 y = 0.11078215 z = 0.05732215 + x = 0.15826787 y = -0.23377087 z = 0.10433472 moments of inertia (a.u.) ------------------ - 193.947011263001 -11.983826219002 11.228483741631 - -11.983826219002 210.609591874499 13.258880628135 - 11.228483741631 13.258880628135 375.419807931841 + 205.176013175112 -24.364082900665 -21.776313274063 + -24.364082900665 245.008238414168 73.086314598443 + -21.776313274063 73.086314598443 336.291118111239 Multipole analysis of the density --------------------------------- @@ -55883,19 +91533,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.107565 0.569100 0.569100 -1.245766 - 1 0 1 0 -0.221343 -1.418955 -1.418955 2.616567 - 1 0 0 1 0.028094 -0.756560 -0.756560 1.541214 + 1 1 0 0 -0.185034 -2.064951 -2.064951 3.944868 + 1 0 1 0 0.052187 3.554196 3.554196 -7.056205 + 1 0 0 1 -0.099900 -1.396137 -1.396137 2.692373 - 2 2 0 0 -19.181258 -73.411027 -73.411027 127.640797 - 2 1 1 0 0.576945 -4.049283 -4.049283 8.675511 - 2 1 0 1 0.339776 3.614400 3.614400 -6.889025 - 2 0 2 0 -20.330925 -67.524268 -67.524268 114.717610 - 2 0 1 1 -0.636106 3.914229 3.914229 -8.464564 - 2 0 0 2 -20.767788 -17.256173 -17.256173 13.744558 + 2 2 0 0 -19.013061 -70.737387 -70.737387 122.461714 + 2 1 1 0 0.448239 -7.566134 -7.566134 15.580507 + 2 1 0 1 0.083671 -6.628448 -6.628448 13.340566 + 2 0 2 0 -19.420658 -59.259125 -59.259125 99.097592 + 2 0 1 1 -0.552515 22.961252 22.961252 -46.475020 + 2 0 0 2 -20.379805 -30.091915 -30.091915 39.804024 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -55916,27 +91627,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.428054 -1.274911 0.266989 0.002823 -0.004521 -0.004804 - 2 C -0.026711 0.287627 0.218478 0.014795 -0.020930 -0.026097 - 3 H -2.896752 -2.028138 -1.614596 -0.003025 -0.001740 -0.000816 - 4 H -3.974195 -0.071586 0.876326 0.007236 -0.000369 -0.001494 - 5 H -2.271724 -2.896393 1.541784 -0.000721 -0.001062 -0.002106 - 6 C 2.329919 -1.188404 -0.029394 0.009875 -0.009464 0.039019 - 7 H 2.434172 -2.828046 1.322811 0.005496 -0.000244 0.035505 - 8 H 4.057880 -0.069309 0.178007 0.004853 -0.001520 0.002946 - 9 H 1.370201 -0.676046 -2.264642 -0.059374 0.063503 -0.028565 - 10 C 0.070595 2.776001 -0.177165 0.004326 -0.007590 -0.023003 - 11 H -1.549485 3.915778 0.196960 0.010846 -0.011111 0.010181 - 12 H 1.909648 3.668428 -0.368888 0.002870 -0.004953 -0.000766 + 1 C -2.256999 -1.551292 0.355296 -0.011011 -0.003713 0.000382 + 2 C 0.303081 -0.280736 0.235874 0.000919 0.007042 -0.007094 + 3 H -2.947045 -2.052472 -1.500643 0.000905 0.001476 0.012770 + 4 H -3.636386 -0.310361 1.168811 0.011566 -0.011469 -0.008211 + 5 H -2.179239 -3.241683 1.459049 -0.000896 0.014803 -0.010290 + 6 C 2.401675 -1.292145 1.139520 -0.006022 -0.002319 -0.005058 + 7 H 2.356247 -3.021047 2.166281 -0.002994 0.015006 -0.006311 + 8 H 4.209815 -0.349728 0.937340 -0.001030 0.000338 -0.001225 + 9 H -0.070272 1.504877 -3.043124 0.011370 -0.007784 0.037170 + 10 C 0.374875 2.117229 -1.203928 -0.013498 -0.005920 -0.013869 + 11 H -0.965765 3.453319 -0.456980 0.011709 -0.009029 0.001603 + 12 H 2.241717 3.002550 -1.198926 -0.001018 0.001567 0.000133 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.08 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.15 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 4 energy= -156.276658 + string: finished bead 4 energy= -156.365247 string: running bead 5 NWChem DFT Module @@ -55946,6 +91657,16 @@ string: finished bead 4 energy= -156.276658 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -55962,9 +91683,9 @@ string: finished bead 4 energy= -156.276658 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -55993,7 +91714,7 @@ string: finished bead 4 energy= -156.276658 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -56005,312 +91726,576 @@ string: finished bead 4 energy= -156.276658 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 388.3 - Time prior to 1st pass: 388.3 + Time after variat. SCF: 66.8 + Time prior to 1st pass: 66.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215337 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.829D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148358 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1970313849 -2.76D+02 4.94D-03 3.83D-02 389.2 - d= 0,ls=0.0,diis 2 -156.2073863126 -1.04D-02 1.19D-03 5.72D-04 389.7 - d= 0,ls=0.0,diis 3 -156.2072755456 1.11D-04 8.94D-04 1.79D-03 390.3 - d= 0,ls=0.0,diis 4 -156.2075379400 -2.62D-04 2.16D-04 9.00D-05 390.6 - d= 0,ls=0.0,diis 5 -156.2075522287 -1.43D-05 4.38D-05 6.87D-06 390.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2075532202 -9.92D-07 1.13D-05 2.17D-07 391.2 - d= 0,ls=0.0,diis 7 -156.2075532528 -3.26D-08 6.91D-06 2.99D-08 391.6 + d= 0,ls=0.0,diis 1 -155.7674417632 -2.77D+02 5.65D-02 1.54D+00 66.8 + d= 0,ls=0.0,diis 2 -156.1908047420 -4.23D-01 2.70D-02 1.09D+00 66.9 + d= 0,ls=0.0,diis 3 -156.3117961742 -1.21D-01 9.06D-03 4.02D-01 66.9 + d= 0,ls=0.0,diis 4 -156.3632884499 -5.15D-02 2.68D-03 1.72D-02 67.0 + d= 0,ls=0.0,diis 5 -156.3653052958 -2.02D-03 6.84D-04 1.67D-03 67.0 + d= 0,ls=0.0,diis 6 -156.3655244767 -2.19D-04 9.26D-05 1.43D-05 67.0 + d= 0,ls=0.0,diis 7 -156.3655265368 -2.06D-06 2.46D-05 1.40D-06 67.1 + d= 0,ls=0.0,diis 8 -156.3655267151 -1.78D-07 6.52D-06 1.42D-07 67.1 - Total DFT energy = -156.207553252817 - One electron energy = -446.134533282568 - Coulomb energy = 194.250180636827 - Exchange-Corr. energy = -24.522833450542 - Nuclear repulsion energy = 120.199632843466 + Total DFT energy = -156.365526715089 + One electron energy = -448.101083643640 + Coulomb energy = 195.364574160412 + Exchange-Corr. energy = -24.681383036341 + Nuclear repulsion energy = 121.052365804481 - Numeric. integr. density = 31.999985108075 + Numeric. integr. density = 31.999995235349 - Total iterative time = 3.3s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008786D+01 - MO Center= 3.1D-02, 1.5D+00, -1.7D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012338D+01 + MO Center= 1.6D-01, -1.5D-01, 1.2D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985573 10 C s + 10 0.985629 2 C s 11 0.110346 2 C s + 15 -0.097294 2 C s 30 0.034530 6 C s - Vector 5 Occ=2.000000D+00 E=-8.372174D-01 - MO Center= 7.9D-02, 6.2D-02, -7.1D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.010590D+01 + MO Center= -1.2D+00, -8.2D-01, 1.9D-01, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.456990 2 C s 6 0.190407 1 C s - 10 -0.175626 2 C s 11 0.166124 2 C s - 30 0.165133 6 C s + 1 0.984637 1 C s 2 0.112896 1 C s + 6 -0.097145 1 C s 40 -0.053922 10 C s - Vector 6 Occ=2.000000D+00 E=-7.021254D-01 - MO Center= -7.7D-01, -4.3D-01, 8.0D-02, r^2= 2.3D+00 + Vector 3 Occ=2.000000D+00 E=-1.010115D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 5.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.564068 1 C s 30 -0.194821 6 C s - 1 -0.186343 1 C s 2 0.177138 1 C s + 40 0.984361 10 C s 41 0.112978 10 C s + 45 -0.097872 10 C s 1 0.052613 1 C s + 25 -0.028633 6 C s - Vector 7 Occ=2.000000D+00 E=-6.636431D-01 - MO Center= 4.5D-01, 4.0D-01, 5.1D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.009453D+01 + MO Center= 1.3D+00, -6.8D-01, 6.1D-01, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.401945 6 C s 45 -0.398544 10 C s - 13 -0.198508 2 C py 41 -0.158602 10 C s - 40 0.154912 10 C s + 25 0.984853 6 C s 26 0.106703 6 C s + 30 -0.082602 6 C s 40 0.027326 10 C s + 15 0.026260 2 C s - Vector 8 Occ=2.000000D+00 E=-5.326659D-01 - MO Center= 4.1D-01, 1.4D-01, 6.7D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.115838D-01 + MO Center= 1.1D-01, -7.1D-02, 2.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.469799 2 C s 30 -0.325872 6 C s - 45 -0.298552 10 C s 6 -0.167326 1 C s + 15 0.327234 2 C s 45 0.261018 10 C s + 6 0.227224 1 C s 30 0.187616 6 C s + 11 0.170069 2 C s 10 -0.161649 2 C s + 26 0.109224 6 C s 40 -0.108854 10 C s + 41 0.107376 10 C s 25 -0.098812 6 C s - Vector 9 Occ=2.000000D+00 E=-4.746620D-01 - MO Center= -1.2D-01, -1.0D-01, -2.8D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.982421D-01 + MO Center= -5.7D-01, -5.0D-02, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.173169 2 C px 42 -0.167351 10 C px - 3 0.159795 1 C px 16 -0.157257 2 C px + 6 0.495289 1 C s 45 -0.427330 10 C s + 1 -0.163106 1 C s 2 0.154161 1 C s + 40 0.139897 10 C s 41 -0.131522 10 C s + 13 -0.108028 2 C py 23 0.102740 5 H s + 21 0.095108 4 H s 19 0.093834 3 H s - Vector 10 Occ=2.000000D+00 E=-4.478279D-01 - MO Center= -8.3D-02, 1.4D-01, 1.1D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.827836D-01 + MO Center= 4.5D-01, -2.2D-01, 1.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.201080 2 C py 43 -0.196337 10 C py - 4 0.194928 1 C py 27 0.192064 6 C px - 45 -0.189618 10 C s 17 0.169251 2 C py + 30 0.414739 6 C s 45 -0.314365 10 C s + 6 -0.246558 1 C s 26 0.175193 6 C s + 25 -0.166575 6 C s 12 0.157790 2 C px + 15 0.103549 2 C s 40 0.102755 10 C s + 34 0.100256 7 H s 41 -0.098572 10 C s - Vector 11 Occ=2.000000D+00 E=-4.320823D-01 - MO Center= -6.5D-01, -2.8D-01, 2.7D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.211490D-01 + MO Center= 4.5D-01, -2.5D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.291388 1 C pz 9 0.226150 1 C pz - 19 -0.161190 3 H s + 15 0.468019 2 C s 30 -0.280675 6 C s + 45 -0.203017 10 C s 27 -0.175312 6 C px + 6 -0.169157 1 C s 3 0.145906 1 C px + 43 -0.146531 10 C py 11 0.138706 2 C s + 10 -0.134610 2 C s 34 -0.124740 7 H s - Vector 12 Occ=2.000000D+00 E=-3.801192D-01 - MO Center= -5.1D-01, 6.1D-02, 7.9D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.555772D-01 + MO Center= 4.4D-01, -2.8D-01, 2.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.243730 10 C py 13 0.236107 2 C py - 4 -0.207036 1 C py 21 -0.174889 4 H s - 22 -0.173857 4 H s 8 -0.169611 1 C py - 17 0.160378 2 C py + 28 0.231852 6 C py 3 -0.171758 1 C px + 34 -0.165612 7 H s 12 0.159583 2 C px + 42 0.150637 10 C px 32 0.143585 6 C py + 13 0.133450 2 C py 35 -0.128215 7 H s + 29 -0.119250 6 C pz 16 0.117401 2 C px - Vector 13 Occ=2.000000D+00 E=-3.742149D-01 - MO Center= 1.8D-01, 1.7D-01, 1.4D-01, r^2= 4.0D+00 + Vector 10 Occ=2.000000D+00 E=-4.473104D-01 + MO Center= 1.7D-01, -1.1D-01, 4.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.240359 10 C px 28 -0.178769 6 C py - 46 0.173454 10 C px 4 0.165069 1 C py + 27 0.200324 6 C px 43 -0.174504 10 C py + 4 0.163274 1 C py 5 -0.153584 1 C pz + 23 -0.147267 5 H s 42 -0.145381 10 C px + 12 -0.144533 2 C px 51 -0.141546 12 H s + 14 -0.136033 2 C pz 30 0.134261 6 C s - Vector 14 Occ=2.000000D+00 E=-3.574870D-01 - MO Center= 1.8D-01, -3.2D-02, 5.2D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.420386D-01 + MO Center= -4.0D-01, 3.2D-01, -3.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.200951 1 C px 28 0.164918 6 C py - 7 0.156707 1 C px 37 0.155400 8 H s - 42 0.151187 10 C px 52 0.150183 12 H s + 44 0.242448 10 C pz 4 0.173296 1 C py + 48 0.168997 10 C pz 38 -0.161892 9 H s + 49 0.141154 11 H s 39 -0.136207 9 H s + 5 0.133715 1 C pz 21 0.129707 4 H s + 8 0.123677 1 C py 50 0.122376 11 H s - Vector 15 Occ=2.000000D+00 E=-3.436851D-01 - MO Center= 2.8D-02, -4.1D-02, -1.2D-01, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.930142D-01 + MO Center= -9.1D-01, -5.1D-02, -2.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.230752 2 C px 39 -0.195879 9 H s - 27 -0.183548 6 C px 14 0.174056 2 C pz - 16 0.169099 2 C px 5 -0.162392 1 C pz - 20 0.161059 3 H s 18 0.153361 2 C pz + 5 0.286024 1 C pz 9 0.224765 1 C pz + 44 -0.196740 10 C pz 19 -0.193703 3 H s + 20 -0.174039 3 H s 21 0.165535 4 H s + 48 -0.154081 10 C pz 22 0.145622 4 H s + 38 0.145288 9 H s 49 -0.138244 11 H s - Vector 16 Occ=2.000000D+00 E=-1.623318D-01 - MO Center= 5.7D-01, 4.2D-01, -1.8D-01, r^2= 2.7D+00 + Vector 13 Occ=2.000000D+00 E=-3.729793D-01 + MO Center= -3.0D-01, -5.4D-01, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.445964 10 C pz 33 -0.403363 6 C pz - 44 0.338917 10 C pz 29 -0.281879 6 C pz - 32 -0.163458 6 C py 39 0.156916 9 H s - 28 -0.155556 6 C py + 4 0.216028 1 C py 23 -0.202353 5 H s + 27 -0.192640 6 C px 24 -0.185297 5 H s + 8 0.173551 1 C py 3 -0.158126 1 C px + 42 0.147054 10 C px 5 -0.144715 1 C pz + 36 -0.140331 8 H s 37 -0.138347 8 H s - Vector 17 Occ=0.000000D+00 E=-2.392323D-02 - MO Center= 6.7D-01, -4.2D-02, -5.9D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.603509D-01 + MO Center= 2.4D-01, 4.9D-01, -2.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.809055 9 H s 30 -0.506623 6 C s - 33 0.453251 6 C pz 48 0.324046 10 C pz - 29 0.284656 6 C pz 45 -0.278710 10 C s - 38 0.246848 9 H s 44 0.217242 10 C pz - 35 0.201415 7 H s + 42 0.272782 10 C px 12 -0.233340 2 C px + 46 0.228638 10 C px 51 0.181768 12 H s + 52 0.178729 12 H s 3 0.175124 1 C px + 27 0.157312 6 C px 16 -0.146960 2 C px + 50 -0.137596 11 H s 7 0.134803 1 C px - Vector 18 Occ=0.000000D+00 E= 3.366423D-02 - MO Center= -1.8D-02, 1.9D-01, -4.3D-01, r^2= 2.7D+00 + Vector 15 Occ=2.000000D+00 E=-3.355665D-01 + MO Center= 3.5D-01, -2.2D-01, 1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.803243 2 C pz 39 0.773297 9 H s - 20 0.503043 3 H s 14 0.403521 2 C pz - 48 -0.405265 10 C pz 15 -0.397189 2 C s - 6 -0.191148 1 C s 44 -0.188953 10 C pz - 9 0.181587 1 C pz 45 0.167052 10 C s + 13 0.249766 2 C py 43 -0.219690 10 C py + 3 -0.183089 1 C px 17 0.168230 2 C py + 35 0.167273 7 H s 47 -0.167694 10 C py + 28 -0.160110 6 C py 44 0.156873 10 C pz + 34 0.155449 7 H s 37 -0.150749 8 H s - Vector 19 Occ=0.000000D+00 E= 1.284770D-01 - MO Center= -3.7D-01, -1.7D-01, 2.8D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.409785D-01 + MO Center= 6.0D-01, -3.6D-01, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.447946 1 C s 24 -0.876783 5 H s - 22 -0.856112 4 H s 37 -0.669840 8 H s - 52 -0.643117 12 H s 30 0.604287 6 C s - 45 0.589897 10 C s 20 -0.486109 3 H s - 35 -0.475471 7 H s 47 0.471726 10 C py + 33 0.324745 6 C pz 29 0.299390 6 C pz + 18 0.278467 2 C pz 14 0.273033 2 C pz + 32 0.190004 6 C py 28 0.178386 6 C py + 17 0.139132 2 C py 13 0.137778 2 C py + 39 0.129958 9 H s 20 0.123809 3 H s - Vector 20 Occ=0.000000D+00 E= 1.618839D-01 - MO Center= -6.0D-01, -7.5D-01, 5.1D-01, r^2= 4.6D+00 + Vector 17 Occ=0.000000D+00 E= 4.194023D-02 + MO Center= 5.2D-01, -3.6D-01, 2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.123233 5 H s 22 1.055242 4 H s - 8 -0.951999 1 C py 35 -0.828238 7 H s - 32 -0.635572 6 C py 37 0.580881 8 H s - 7 0.347209 1 C px 33 0.339854 6 C pz - 4 -0.260603 1 C py 47 -0.254691 10 C py + 18 0.553378 2 C pz 33 -0.553681 6 C pz + 32 -0.331647 6 C py 14 0.329525 2 C pz + 20 0.315625 3 H s 17 0.303135 2 C py + 29 -0.289040 6 C pz 39 0.252064 9 H s + 50 -0.232518 11 H s 22 -0.231082 4 H s - Vector 21 Occ=0.000000D+00 E= 1.664617D-01 - MO Center= 6.6D-02, 4.2D-01, 1.7D-01, r^2= 5.3D+00 + Vector 18 Occ=0.000000D+00 E= 1.241079D-01 + MO Center= -1.3D-01, 2.8D-02, -9.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.917597 11 H s 52 -0.848424 12 H s - 7 0.786993 1 C px 46 0.740610 10 C px - 35 0.723662 7 H s 37 -0.612405 8 H s - 22 0.538436 4 H s 15 -0.474860 2 C s - 16 0.430155 2 C px 6 0.427625 1 C s + 6 1.305094 1 C s 45 1.233776 10 C s + 52 -0.727319 12 H s 24 -0.699481 5 H s + 30 0.671775 6 C s 20 -0.646898 3 H s + 22 -0.649880 4 H s 39 -0.620568 9 H s + 50 -0.606835 11 H s 37 -0.583706 8 H s - Vector 22 Occ=0.000000D+00 E= 1.783704D-01 - MO Center= -3.2D-01, -3.7D-01, -1.7D-01, r^2= 6.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.611575D-01 + MO Center= 5.6D-04, 4.0D-01, -2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.780619 1 C s 20 -1.186813 3 H s - 30 -0.849752 6 C s 37 0.670630 8 H s - 45 -0.660473 10 C s 35 0.637606 7 H s - 52 0.622093 12 H s 24 -0.605015 5 H s - 15 -0.526992 2 C s 22 -0.499448 4 H s + 52 -0.950687 12 H s 46 0.882157 10 C px + 50 0.745179 11 H s 22 0.665370 4 H s + 39 0.665526 9 H s 20 0.641745 3 H s + 37 -0.632731 8 H s 24 -0.572186 5 H s + 7 0.518236 1 C px 31 0.461555 6 C px - Vector 23 Occ=0.000000D+00 E= 2.031114D-01 - MO Center= 1.6D-01, -5.2D-01, 7.1D-02, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.730333D-01 + MO Center= 4.0D-01, -8.0D-01, 5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.621079 6 C s 20 -1.004337 3 H s - 9 -0.892618 1 C pz 37 -0.889290 8 H s - 35 -0.882130 7 H s 15 -0.742147 2 C s - 24 0.591322 5 H s 45 -0.588377 10 C s - 22 0.525379 4 H s 50 0.466036 11 H s + 35 1.082504 7 H s 24 0.902022 5 H s + 37 -0.878082 8 H s 8 0.715998 1 C py + 32 0.709583 6 C py 22 -0.417062 4 H s + 33 -0.389093 6 C pz 9 -0.371238 1 C pz + 52 -0.371064 12 H s 31 0.346353 6 C px - Vector 24 Occ=0.000000D+00 E= 2.073133D-01 - MO Center= -4.3D-01, 6.6D-01, -2.3D-02, r^2= 5.8D+00 + Vector 21 Occ=0.000000D+00 E= 1.922792D-01 + MO Center= -6.5D-01, 3.0D-01, -2.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.691337 10 C s 50 -1.003051 11 H s - 52 -0.917502 12 H s 20 -0.902854 3 H s - 9 -0.836887 1 C pz 22 0.692921 4 H s - 30 -0.641904 6 C s 24 0.503778 5 H s - 37 0.445976 8 H s 35 0.347927 7 H s + 45 -1.813793 10 C s 6 1.765943 1 C s + 50 0.986041 11 H s 20 -0.820737 3 H s + 24 -0.759434 5 H s 39 0.759079 9 H s + 22 -0.746270 4 H s 52 0.734966 12 H s + 17 0.319844 2 C py 47 -0.316219 10 C py - Vector 25 Occ=0.000000D+00 E= 2.458757D-01 - MO Center= -2.7D-01, -2.4D-01, 1.9D-01, r^2= 4.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.984051D-01 + MO Center= 5.7D-01, -3.1D-01, 4.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.735894 2 C s 6 -1.138059 1 C s - 7 -0.939909 1 C px 31 0.891615 6 C px - 45 -0.886642 10 C s 30 -0.732910 6 C s - 8 -0.677406 1 C py 35 0.534183 7 H s - 37 -0.465669 8 H s 50 0.455117 11 H s + 30 1.499618 6 C s 37 -0.945991 8 H s + 35 -0.871075 7 H s 45 -0.763122 10 C s + 6 -0.672654 1 C s 20 0.671818 3 H s + 39 0.669459 9 H s 52 0.644073 12 H s + 24 0.521113 5 H s 50 -0.508108 11 H s - Vector 26 Occ=0.000000D+00 E= 2.489474D-01 - MO Center= 2.7D-01, 4.1D-01, 2.5D-01, r^2= 6.2D+00 + Vector 23 Occ=0.000000D+00 E= 2.038916D-01 + MO Center= -4.2D-01, -9.7D-02, 1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.079423 11 H s 37 0.942716 8 H s - 52 -0.931992 12 H s 46 0.902434 10 C px - 32 -0.889732 6 C py 35 -0.865047 7 H s - 24 0.758820 5 H s 22 -0.710671 4 H s - 8 0.600160 1 C py 30 -0.470804 6 C s + 22 1.094156 4 H s 30 1.099593 6 C s + 9 -0.815459 1 C pz 39 -0.756686 9 H s + 20 -0.738693 3 H s 6 -0.694405 1 C s + 48 -0.674211 10 C pz 35 -0.639364 7 H s + 50 0.618030 11 H s 37 -0.613097 8 H s - Vector 27 Occ=0.000000D+00 E= 3.540920D-01 - MO Center= 3.8D-01, 1.5D-01, 5.8D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.178727D-01 + MO Center= -7.7D-01, 4.1D-01, -6.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.343569 2 C px 30 -1.432788 6 C s - 15 1.391416 2 C s 32 -1.263527 6 C py - 46 -1.268598 10 C px 31 1.041858 6 C px - 50 -0.947403 11 H s 6 0.933886 1 C s - 52 0.938227 12 H s 7 0.869182 1 C px + 39 1.264226 9 H s 50 -1.062305 11 H s + 20 -1.022681 3 H s 48 0.963620 10 C pz + 22 0.839499 4 H s 9 -0.770425 1 C pz + 47 0.519161 10 C py 8 -0.342490 1 C py + 15 -0.298773 2 C s 7 0.260609 1 C px - Vector 28 Occ=0.000000D+00 E= 4.059005D-01 - MO Center= 1.8D-01, 8.7D-01, -6.8D-02, r^2= 3.7D+00 + Vector 25 Occ=0.000000D+00 E= 2.425627D-01 + MO Center= 1.1D-01, -3.5D-01, 2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.786126 2 C py 47 2.308891 10 C py - 45 -2.267994 10 C s 31 -1.320694 6 C px - 15 1.292368 2 C s 30 0.836080 6 C s - 37 0.794198 8 H s 7 0.672056 1 C px - 16 -0.585909 2 C px 52 -0.566993 12 H s + 24 1.163259 5 H s 52 -0.966300 12 H s + 35 -0.891566 7 H s 46 0.846024 10 C px + 37 0.662396 8 H s 8 0.642236 1 C py + 22 -0.596051 4 H s 7 -0.576309 1 C px + 50 0.574434 11 H s 32 -0.515455 6 C py - Vector 29 Occ=0.000000D+00 E= 6.477585D-01 - MO Center= -2.7D-01, -3.5D-01, 5.7D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.607935D-01 + MO Center= -2.3D-01, -2.6D-02, -1.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.589266 1 C py 31 0.510189 6 C px - 7 -0.456229 1 C px 27 -0.439885 6 C px - 43 0.395284 10 C py 47 -0.389462 10 C py - 21 -0.383069 4 H s 4 -0.374340 1 C py - 3 0.370689 1 C px 23 0.320719 5 H s + 15 2.956134 2 C s 45 -1.250687 10 C s + 47 1.034046 10 C py 6 -1.005608 1 C s + 7 -0.956233 1 C px 30 -0.792737 6 C s + 8 -0.620023 1 C py 16 -0.594087 2 C px + 35 0.385012 7 H s 48 -0.379335 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.499644D-01 + MO Center= 2.8D-01, -7.1D-02, 6.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.866647 2 C py 16 1.393649 2 C px + 45 -1.313938 10 C s 7 1.294008 1 C px + 32 -1.244647 6 C py 47 1.218637 10 C py + 35 -1.129174 7 H s 37 1.132010 8 H s + 6 1.075040 1 C s 18 -0.796774 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.395123D-01 + MO Center= 1.1D+00, -5.7D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.967572 6 C s 16 -2.605787 2 C px + 31 -2.489083 6 C px 15 -2.353227 2 C s + 17 1.335934 2 C py 18 -1.234603 2 C pz + 32 1.143973 6 C py 33 -1.066423 6 C pz + 8 -0.867373 1 C py 46 0.857508 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.449594D-01 + MO Center= -4.5D-01, 5.4D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.602827 1 C py 46 -0.575536 10 C px + 4 -0.455989 1 C py 42 0.442568 10 C px + 23 0.385442 5 H s 9 -0.369182 1 C pz + 47 -0.364952 10 C py 15 -0.348524 2 C s + 51 0.344808 12 H s 27 -0.288520 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.879913D-01 + MO Center= -2.3D-01, -3.9D-01, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992244 1 C px 3 -0.649267 1 C px + 32 -0.555457 6 C py 16 0.530536 2 C px + 46 -0.475443 10 C px 48 -0.429127 10 C pz + 31 -0.396403 6 C px 34 -0.298524 7 H s + 15 -0.295370 2 C s 36 0.296636 8 H s + + Vector 31 Occ=0.000000D+00 E= 7.001618D-01 + MO Center= 3.7D-01, -1.9D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.623715 10 C py 9 0.587234 1 C pz + 29 -0.585334 6 C pz 33 0.557641 6 C pz + 14 -0.437857 2 C pz 48 0.417940 10 C pz + 43 -0.290975 10 C py 5 -0.282392 1 C pz + 49 -0.275485 11 H s 19 0.268608 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.217661D-01 + MO Center= 6.9D-02, 2.4D-01, -1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.877531 2 C px 47 -0.798597 10 C py + 7 0.673185 1 C px 8 0.588701 1 C py + 43 0.581751 10 C py 15 -0.542463 2 C s + 30 -0.538158 6 C s 48 0.538270 10 C pz + 3 -0.464279 1 C px 44 -0.440715 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.494559D-01 + MO Center= -3.2D-01, 1.3D-01, -1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925622 10 C pz 9 -0.746449 1 C pz + 47 0.625441 10 C py 8 -0.558171 1 C py + 44 -0.545731 10 C pz 5 0.452843 1 C pz + 38 0.357573 9 H s 19 -0.344185 3 H s + 21 0.331652 4 H s 18 -0.302712 2 C pz + + Vector 34 Occ=0.000000D+00 E= 8.199606D-01 + MO Center= 6.7D-01, -3.2D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.731272 6 C pz 29 -0.644581 6 C pz + 32 0.559571 6 C py 17 -0.553452 2 C py + 28 -0.492889 6 C py 16 0.444031 2 C px + 30 -0.433089 6 C s 48 -0.425329 10 C pz + 9 -0.352769 1 C pz 14 0.333653 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.510100D-01 + MO Center= 8.5D-01, -3.1D-01, 3.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.033937 6 C s 16 -0.771825 2 C px + 34 -0.570801 7 H s 46 0.512758 10 C px + 8 -0.490533 1 C py 33 0.476991 6 C pz + 9 0.474144 1 C pz 13 0.434524 2 C py + 27 -0.418877 6 C px 36 -0.415015 8 H s + + Vector 36 Occ=0.000000D+00 E= 8.573328D-01 + MO Center= 4.1D-01, -5.5D-02, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.862290 2 C px 17 0.806760 2 C py + 7 0.746427 1 C px 12 -0.611354 2 C px + 47 0.556570 10 C py 36 -0.510596 8 H s + 48 -0.444305 10 C pz 13 -0.429489 2 C py + 8 0.416747 1 C py 51 -0.384437 12 H s + + Vector 37 Occ=0.000000D+00 E= 8.878499D-01 + MO Center= -5.9D-02, -3.9D-01, 2.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.548369 2 C pz 16 1.174815 2 C px + 30 -1.082563 6 C s 9 -0.907041 1 C pz + 45 0.894242 10 C s 17 -0.870206 2 C py + 46 -0.861146 10 C px 6 0.647327 1 C s + 7 -0.618434 1 C px 14 -0.605342 2 C pz + + Vector 38 Occ=0.000000D+00 E= 9.270261D-01 + MO Center= -1.2D-01, -1.0D-01, -4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.136352 1 C py 17 -1.137273 2 C py + 16 1.113259 2 C px 48 1.011203 10 C pz + 9 0.865683 1 C pz 18 -0.781633 2 C pz + 30 -0.735947 6 C s 46 -0.730301 10 C px + 47 0.688066 10 C py 22 -0.642304 4 H s + + Vector 39 Occ=0.000000D+00 E= 1.000338D+00 + MO Center= -2.4D-01, -2.9D-01, 5.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.230982 2 C py 8 -1.009109 1 C py + 46 -0.963861 10 C px 9 0.917470 1 C pz + 24 -0.816671 5 H s 18 -0.808389 2 C pz + 45 -0.804512 10 C s 37 0.712062 8 H s + 31 -0.624105 6 C px 7 0.611477 1 C px + + Vector 40 Occ=0.000000D+00 E= 1.007478D+00 + MO Center= -1.8D-01, 3.7D-01, -2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.309905 2 C px 46 -1.191282 10 C px + 30 -0.737453 6 C s 52 0.674858 12 H s + 6 0.644741 1 C s 50 -0.611053 11 H s + 32 -0.568550 6 C py 42 0.549903 10 C px + 35 -0.546352 7 H s 49 0.534981 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.057410D+00 + MO Center= -1.9D-01, -2.7D-01, -4.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.933535 8 H s 20 0.906260 3 H s + 32 0.827230 6 C py 31 0.818681 6 C px + 35 0.781893 7 H s 50 -0.622651 11 H s + 33 -0.612141 6 C pz 19 -0.584392 3 H s + 9 0.562261 1 C pz 18 0.512258 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.064607D+00 + MO Center= 1.0D-01, -4.3D-01, 2.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.289311 6 C py 37 -1.072789 8 H s + 35 1.002012 7 H s 31 0.885226 6 C px + 22 0.812289 4 H s 46 -0.777411 10 C px + 8 -0.653531 1 C py 28 -0.616823 6 C py + 19 0.486268 3 H s 20 -0.457470 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.088743D+00 + MO Center= -6.5D-02, 1.8D-01, 8.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.787155 12 H s 52 -0.748731 12 H s + 23 -0.712921 5 H s 24 0.623109 5 H s + 22 -0.505003 4 H s 49 -0.439954 11 H s + 21 0.426890 4 H s 16 0.421712 2 C px + 17 0.422931 2 C py 50 0.406090 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.107480D+00 + MO Center= -4.8D-01, 7.5D-01, -6.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.154662 9 H s 50 -0.973858 11 H s + 22 0.786584 4 H s 20 -0.723404 3 H s + 38 -0.719617 9 H s 47 0.616536 10 C py + 49 0.585036 11 H s 48 0.571889 10 C pz + 44 -0.492817 10 C pz 21 -0.487270 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.123348D+00 + MO Center= -4.0D-02, -3.6D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.039710 5 H s 23 -0.833299 5 H s + 52 0.755738 12 H s 51 -0.693395 12 H s + 35 -0.605713 7 H s 30 0.591354 6 C s + 16 -0.429357 2 C px 37 -0.424540 8 H s + 31 0.393671 6 C px 45 -0.390984 10 C s + + Vector 46 Occ=0.000000D+00 E= 1.171984D+00 + MO Center= 1.6D-01, 2.2D-01, -1.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.817041 2 C px 17 -1.166636 2 C py + 30 -1.095316 6 C s 31 1.038324 6 C px + 18 0.987847 2 C pz 47 -0.947894 10 C py + 6 0.811443 1 C s 32 -0.662199 6 C py + 35 -0.643929 7 H s 37 -0.616102 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.178207D+00 + MO Center= -5.0D-01, -3.5D-01, 2.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.894582 2 C px 30 -1.112036 6 C s + 31 1.060324 6 C px 8 0.915709 1 C py + 45 0.843341 10 C s 18 0.790874 2 C pz + 17 -0.780720 2 C py 24 0.695434 5 H s + 7 0.610334 1 C px 35 -0.610280 7 H s + + Vector 48 Occ=0.000000D+00 E= 1.435559D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.356888 6 C s 26 -1.267156 6 C s + 11 -0.920138 2 C s 15 0.913588 2 C s + 16 -0.784041 2 C px 35 -0.657748 7 H s + 37 -0.592288 8 H s 2 -0.536022 1 C s + 41 -0.535602 10 C s 6 0.503979 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.528281D+00 + MO Center= 6.4D-01, -4.4D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.211316 2 C py 16 2.335061 2 C px + 32 -2.265724 6 C py 45 -1.698637 10 C s + 31 -1.523162 6 C px 18 -1.392437 2 C pz + 6 1.322807 1 C s 33 1.028680 6 C pz + 7 0.890392 1 C px 35 -0.822538 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.761858D+00 + MO Center= 4.1D-01, -2.6D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716173 6 C s 6 -2.243934 1 C s + 16 -1.848477 2 C px 45 -1.839064 10 C s + 15 -1.724079 2 C s 26 -1.285877 6 C s + 2 0.996220 1 C s 41 0.963944 10 C s + 31 -0.878212 6 C px 11 0.701970 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.906255D+00 + MO Center= 1.0D-01, -5.2D-02, 4.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.186594 2 C s 45 -2.930354 10 C s + 6 -2.478911 1 C s 30 -2.415837 6 C s + 11 -1.643702 2 C s 41 1.015400 10 C s + 2 0.840049 1 C s 31 0.700347 6 C px + 7 -0.568682 1 C px 47 0.562944 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.057629D+00 + MO Center= -5.5D-01, 1.2D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.332445 1 C s 45 -4.212064 10 C s + 17 2.337247 2 C py 16 1.663737 2 C px + 2 -1.529083 1 C s 41 1.482401 10 C s + 18 -0.959745 2 C pz 32 -0.825204 6 C py + 47 0.828598 10 C py 7 0.770634 1 C px center of mass -------------- - x = -0.01469369 y = 0.10648700 z = 0.04212536 + x = 0.15803985 y = -0.23335985 z = 0.10225402 moments of inertia (a.u.) ------------------ - 196.185586638711 -11.477559496702 4.371397016966 - -11.477559496702 214.505800057821 22.903316281119 - 4.371397016966 22.903316281119 378.833123113522 + 205.611440446337 -24.504891387312 -22.034581147818 + -24.504891387312 244.990181334174 73.443564912930 + -22.034581147818 73.443564912930 336.049670273811 Multipole analysis of the density --------------------------------- @@ -56319,19 +92304,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.276202 0.399476 0.399476 -1.075155 - 1 0 1 0 -0.250816 -1.515514 -1.515514 2.780213 - 1 0 0 1 -0.027113 -0.580276 -0.580276 1.133438 + 1 1 0 0 -0.188014 -2.057979 -2.057979 3.927944 + 1 0 1 0 0.055420 3.540487 3.540487 -7.025553 + 1 0 0 1 -0.098559 -1.370819 -1.370819 2.643080 - 2 2 0 0 -19.558676 -74.035563 -74.035563 128.512450 - 2 1 1 0 0.925638 -3.959397 -3.959397 8.844433 - 2 1 0 1 0.048418 1.492598 1.492598 -2.936778 - 2 0 2 0 -20.935708 -67.969108 -67.969108 115.002508 - 2 0 1 1 -0.400607 6.881906 6.881906 -14.164420 - 2 0 0 2 -20.555805 -17.623471 -17.623471 14.691138 + 2 2 0 0 -18.993167 -70.620872 -70.620872 122.248577 + 2 1 1 0 0.443095 -7.608899 -7.608899 15.660893 + 2 1 0 1 0.103712 -6.705348 -6.705348 13.514409 + 2 0 2 0 -19.408339 -59.295118 -59.295118 99.181897 + 2 0 1 1 -0.586415 23.070773 23.070773 -46.727961 + 2 0 0 2 -20.357843 -30.171495 -30.171495 39.985147 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -56352,27 +92398,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.431283 -1.277685 0.264853 0.001550 -0.002166 -0.000620 - 2 C 0.031190 0.217671 0.078824 0.007921 -0.015563 0.000636 - 3 H -2.970718 -1.960560 -1.611444 0.001338 0.001184 -0.000324 - 4 H -3.942788 -0.068725 0.964551 0.002276 -0.001445 -0.001233 - 5 H -2.253917 -2.925652 1.499241 -0.002209 -0.001211 -0.001626 - 6 C 2.384741 -1.200121 0.174871 -0.003446 0.001840 0.020040 - 7 H 2.439253 -2.869455 1.390910 0.002432 0.006402 0.019017 - 8 H 4.074315 -0.046117 0.216476 -0.001718 -0.000197 -0.000286 - 9 H 0.956251 -0.133309 -2.341409 -0.023662 0.033492 -0.029743 - 10 C 0.058994 2.792294 -0.313720 0.003367 -0.009165 -0.016876 - 11 H -1.539685 3.910272 0.207388 0.010933 -0.007254 0.011406 - 12 H 1.900283 3.680805 -0.421241 0.001219 -0.005917 -0.000392 + 1 C -2.254474 -1.554341 0.354956 -0.012356 -0.004322 0.001043 + 2 C 0.305313 -0.283361 0.223832 0.001228 0.007515 -0.006674 + 3 H -2.958438 -2.039074 -1.494705 0.001650 0.001833 0.014469 + 4 H -3.622986 -0.321445 1.187110 0.012737 -0.012742 -0.009136 + 5 H -2.174107 -3.249954 1.443227 -0.001382 0.016147 -0.011069 + 6 C 2.399231 -1.288085 1.145720 -0.006485 -0.002662 -0.004032 + 7 H 2.351043 -3.017546 2.168026 -0.002741 0.015426 -0.006994 + 8 H 4.210932 -0.350652 0.951951 -0.000873 0.000080 -0.000991 + 9 H -0.112262 1.559441 -3.044892 0.011830 -0.005065 0.040131 + 10 C 0.373279 2.117525 -1.208997 -0.015387 -0.006459 -0.016193 + 11 H -0.950922 3.450045 -0.443484 0.012730 -0.011143 -0.000801 + 12 H 2.244583 2.993201 -1.217220 -0.000952 0.001391 0.000249 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 5 energy= -156.207553 + string: finished bead 5 energy= -156.365527 string: running bead 6 NWChem DFT Module @@ -56382,6 +92428,16 @@ string: finished bead 5 energy= -156.207553 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -56398,9 +92454,9 @@ string: finished bead 5 energy= -156.207553 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -56429,7 +92485,7 @@ string: finished bead 5 energy= -156.207553 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -56441,314 +92497,576 @@ string: finished bead 5 energy= -156.207553 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 392.3 - Time prior to 1st pass: 392.3 + Time after variat. SCF: 67.4 + Time prior to 1st pass: 67.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 172452 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.842D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 919596 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.1940177691 -2.76D+02 5.55D-03 4.74D-02 393.1 - d= 0,ls=0.0,diis 2 -156.2070064785 -1.30D-02 1.72D-03 9.38D-04 393.4 - d= 0,ls=0.0,diis 3 -156.2065822264 4.24D-04 1.32D-03 4.29D-03 393.7 - d= 0,ls=0.0,diis 4 -156.2072343317 -6.52D-04 2.51D-04 1.04D-04 394.0 - d= 0,ls=0.0,diis 5 -156.2072512611 -1.69D-05 5.75D-05 8.56D-06 394.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2072524595 -1.20D-06 1.55D-05 5.33D-07 394.6 - d= 0,ls=0.0,diis 7 -156.2072525433 -8.38D-08 5.71D-06 1.38D-08 394.9 + d= 0,ls=0.0,diis 1 -156.1576769223 -2.77D+02 2.85D-02 8.75D-01 67.4 + d= 0,ls=0.0,diis 2 -156.3359939556 -1.78D-01 1.32D-02 2.17D-01 67.5 + d= 0,ls=0.0,diis 3 -156.3498247910 -1.38D-02 5.55D-03 1.27D-01 67.5 + d= 0,ls=0.0,diis 4 -156.3650588242 -1.52D-02 1.64D-03 1.23D-02 67.6 + d= 0,ls=0.0,diis 5 -156.3665582467 -1.50D-03 3.66D-04 4.01D-04 67.6 + d= 0,ls=0.0,diis 6 -156.3666159116 -5.77D-05 5.94D-05 4.32D-06 67.6 + d= 0,ls=0.0,diis 7 -156.3666166819 -7.70D-07 1.07D-05 2.25D-07 67.7 + d= 0,ls=0.0,diis 8 -156.3666167097 -2.78D-08 3.09D-06 4.76D-08 67.7 - Total DFT energy = -156.207252543281 - One electron energy = -446.123089676666 - Coulomb energy = 194.243840598334 - Exchange-Corr. energy = -24.522745770922 - Nuclear repulsion energy = 120.194742305973 + Total DFT energy = -156.366616709689 + One electron energy = -447.902354062525 + Coulomb energy = 195.264532563906 + Exchange-Corr. energy = -24.679110637119 + Nuclear repulsion energy = 120.950315426050 - Numeric. integr. density = 31.999982847202 + Numeric. integr. density = 31.999989434782 - Total iterative time = 2.6s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008803D+01 - MO Center= 1.3D+00, -6.2D-01, 2.0D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012381D+01 + MO Center= 1.6D-01, -1.5D-01, 1.1D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985573 6 C s + 10 0.985637 2 C s 11 0.110301 2 C s + 15 -0.097100 2 C s 30 0.034451 6 C s - Vector 5 Occ=2.000000D+00 E=-8.373159D-01 - MO Center= 6.0D-02, 9.4D-02, -7.8D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.010581D+01 + MO Center= -1.2D+00, -8.2D-01, 1.8D-01, r^2= 5.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.457565 2 C s 6 0.190483 1 C s - 10 -0.175689 2 C s 11 0.166153 2 C s - 45 0.164414 10 C s + 1 0.984451 1 C s 2 0.112870 1 C s + 6 -0.097069 1 C s 40 -0.057271 10 C s - Vector 6 Occ=2.000000D+00 E=-7.021692D-01 - MO Center= -8.1D-01, -3.7D-01, 7.0D-02, r^2= 2.3D+00 + Vector 3 Occ=2.000000D+00 E=-1.010136D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 5.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.564044 1 C s 45 -0.193774 10 C s - 1 -0.186360 1 C s 2 0.177168 1 C s + 40 0.984142 10 C s 41 0.112925 10 C s + 45 -0.097796 10 C s 1 0.055943 1 C s + 25 -0.029722 6 C s - Vector 7 Occ=2.000000D+00 E=-6.635996D-01 - MO Center= 5.2D-01, 2.9D-01, 6.9D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.009501D+01 + MO Center= 1.3D+00, -6.8D-01, 6.1D-01, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.402024 10 C s 30 0.398310 6 C s - 13 -0.178359 2 C py 26 0.158435 6 C s - 25 -0.154761 6 C s + 25 0.984808 6 C s 26 0.106671 6 C s + 30 -0.082476 6 C s 40 0.028328 10 C s + 15 0.026213 2 C s - Vector 8 Occ=2.000000D+00 E=-5.327701D-01 - MO Center= 2.8D-01, 3.7D-01, 2.6D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.108050D-01 + MO Center= 1.1D-01, -7.6D-02, 2.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.469737 2 C s 45 -0.326176 10 C s - 30 -0.298912 6 C s 43 -0.173068 10 C py - 6 -0.167179 1 C s + 15 0.327175 2 C s 45 0.259757 10 C s + 6 0.229122 1 C s 30 0.188345 6 C s + 11 0.170188 2 C s 10 -0.161556 2 C s + 26 0.109544 6 C s 40 -0.108261 10 C s + 41 0.106875 10 C s 25 -0.099120 6 C s - Vector 9 Occ=2.000000D+00 E=-4.747123D-01 - MO Center= -1.8D-01, 7.4D-03, -4.8D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.980610D-01 + MO Center= -5.5D-01, -2.3D-02, -1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.184697 1 C px 42 -0.155212 10 C px + 6 0.489550 1 C s 45 -0.433549 10 C s + 1 -0.161320 1 C s 2 0.152492 1 C s + 40 0.142027 10 C s 41 -0.133632 10 C s + 13 -0.108886 2 C py 23 0.101731 5 H s + 21 0.093974 4 H s 19 0.092732 3 H s - Vector 10 Occ=2.000000D+00 E=-4.478442D-01 - MO Center= 2.1D-02, -3.6D-02, 1.4D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.827781D-01 + MO Center= 4.4D-01, -2.3D-01, 1.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.218311 1 C py 27 0.203789 6 C px - 30 0.189441 6 C s 13 0.158390 2 C py - 8 0.154280 1 C py + 30 0.414618 6 C s 45 -0.308361 10 C s + 6 -0.255746 1 C s 26 0.174974 6 C s + 25 -0.166296 6 C s 12 0.158714 2 C px + 15 0.103555 2 C s 40 0.100788 10 C s + 34 0.099712 7 H s 41 -0.096713 10 C s - Vector 11 Occ=2.000000D+00 E=-4.321496D-01 - MO Center= -6.2D-01, -3.4D-01, 3.8D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.215602D-01 + MO Center= 4.5D-01, -2.6D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.273948 1 C pz 9 0.213224 1 C pz - 28 0.165425 6 C py 19 -0.160982 3 H s + 15 0.467100 2 C s 30 -0.281854 6 C s + 45 -0.200417 10 C s 27 -0.174841 6 C px + 6 -0.168961 1 C s 43 -0.146043 10 C py + 3 0.144450 1 C px 11 0.138963 2 C s + 10 -0.134712 2 C s 34 -0.125741 7 H s - Vector 12 Occ=2.000000D+00 E=-3.800271D-01 - MO Center= -2.7D-01, -3.7D-01, 1.5D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.557246D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.182171 6 C px 23 0.176178 5 H s - 24 0.175022 5 H s 43 -0.170533 10 C py - 28 -0.165595 6 C py 13 0.163745 2 C py - 5 0.162423 1 C pz 12 -0.161683 2 C px - 4 -0.152609 1 C py + 28 0.230441 6 C py 3 -0.173704 1 C px + 34 -0.163478 7 H s 12 0.156788 2 C px + 42 0.150852 10 C px 32 0.143353 6 C py + 13 0.137788 2 C py 35 -0.126548 7 H s + 36 0.118103 8 H s 29 -0.115890 6 C pz - Vector 13 Occ=2.000000D+00 E=-3.741958D-01 - MO Center= 1.9D-01, 2.0D-01, 1.3D-01, r^2= 4.0D+00 + Vector 10 Occ=2.000000D+00 E=-4.469717D-01 + MO Center= 1.8D-01, -1.5D-01, 7.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.235767 10 C px 28 -0.208461 6 C py - 4 0.188327 1 C py 46 0.174429 10 C px - 32 -0.152554 6 C py 8 0.150837 1 C py + 27 0.204056 6 C px 4 0.177588 1 C py + 43 -0.162915 10 C py 42 -0.152766 10 C px + 23 -0.151748 5 H s 12 -0.150983 2 C px + 5 -0.143654 1 C pz 51 -0.142312 12 H s + 30 0.134760 6 C s 14 -0.127372 2 C pz - Vector 14 Occ=2.000000D+00 E=-3.576128D-01 - MO Center= 8.3D-03, 2.5D-01, -1.9D-04, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.408127D-01 + MO Center= -4.3D-01, 3.4D-01, -3.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.217958 1 C px 12 -0.212192 2 C px - 42 0.195993 10 C px 7 0.172837 1 C px - 27 0.164859 6 C px 46 0.156833 10 C px - 52 0.153990 12 H s 37 0.150009 8 H s + 44 0.241072 10 C pz 48 0.169331 10 C pz + 38 -0.161058 9 H s 4 0.158557 1 C py + 5 0.153842 1 C pz 49 0.146184 11 H s + 39 -0.136599 9 H s 21 0.127746 4 H s + 50 0.126972 11 H s 43 0.122310 10 C py - Vector 15 Occ=2.000000D+00 E=-3.439282D-01 - MO Center= -4.7D-02, 8.2D-02, -1.5D-01, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.924084D-01 + MO Center= -8.9D-01, -7.6D-03, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.236001 2 C py 43 -0.203380 10 C py - 39 -0.195127 9 H s 17 0.177628 2 C py - 20 0.161361 3 H s + 5 0.280269 1 C pz 9 0.220296 1 C pz + 44 -0.204333 10 C pz 19 -0.189288 3 H s + 20 -0.169740 3 H s 21 0.166917 4 H s + 48 -0.159893 10 C pz 38 0.148494 9 H s + 22 0.147052 4 H s 49 -0.141198 11 H s - Vector 16 Occ=2.000000D+00 E=-1.620090D-01 - MO Center= 6.3D-01, 3.2D-01, -1.7D-01, r^2= 2.7D+00 + Vector 13 Occ=2.000000D+00 E=-3.727524D-01 + MO Center= -2.9D-01, -5.3D-01, 2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.429965 10 C pz 33 0.415224 6 C pz - 44 -0.315232 10 C pz 29 0.307994 6 C pz - 32 0.178702 6 C py 18 0.161119 2 C pz - 28 0.158543 6 C py 39 0.154940 9 H s + 4 0.216259 1 C py 23 -0.202927 5 H s + 27 -0.188031 6 C px 24 -0.186140 5 H s + 8 0.173519 1 C py 3 -0.153761 1 C px + 42 0.152750 10 C px 5 -0.146501 1 C pz + 36 -0.139066 8 H s 37 -0.136688 8 H s - Vector 17 Occ=0.000000D+00 E=-2.430662D-02 - MO Center= 3.5D-01, 5.1D-01, -6.9D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.614408D-01 + MO Center= 2.5D-01, 4.6D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.805958 9 H s 45 -0.504381 10 C s - 48 0.458047 10 C pz 33 0.318360 6 C pz - 44 0.282711 10 C pz 30 -0.279460 6 C s - 38 0.246727 9 H s 29 0.223181 6 C pz - 50 0.200014 11 H s + 42 0.268852 10 C px 12 -0.231528 2 C px + 46 0.225299 10 C px 51 0.176892 12 H s + 3 0.172871 1 C px 52 0.172429 12 H s + 27 0.158245 6 C px 16 -0.146156 2 C px + 28 -0.136686 6 C py 50 -0.136112 11 H s - Vector 18 Occ=0.000000D+00 E= 3.373667D-02 - MO Center= 1.7D-01, -1.4D-01, -3.8D-01, r^2= 2.7D+00 + Vector 15 Occ=2.000000D+00 E=-3.357877D-01 + MO Center= 3.4D-01, -2.3D-01, 1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.809442 2 C pz 39 0.778212 9 H s - 20 0.503615 3 H s 14 0.401558 2 C pz - 15 -0.401006 2 C s 33 -0.381570 6 C pz - 6 -0.192086 1 C s 9 0.185099 1 C pz - 29 -0.168036 6 C pz 30 0.165092 6 C s + 13 0.245236 2 C py 43 -0.219950 10 C py + 3 -0.189253 1 C px 47 -0.168432 10 C py + 17 0.164896 2 C py 35 0.164556 7 H s + 28 -0.157795 6 C py 34 0.153423 7 H s + 37 -0.152983 8 H s 4 -0.148706 1 C py - Vector 19 Occ=0.000000D+00 E= 1.284531D-01 - MO Center= -4.1D-01, -9.7D-02, 2.7D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.411478D-01 + MO Center= 6.0D-01, -3.6D-01, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.448182 1 C s 22 -0.873026 4 H s - 24 -0.860939 5 H s 52 -0.668930 12 H s - 37 -0.642234 8 H s 45 0.603949 10 C s - 30 0.589997 6 C s 47 0.496785 10 C py - 20 -0.485975 3 H s 50 -0.475736 11 H s + 33 0.324282 6 C pz 29 0.299146 6 C pz + 18 0.275614 2 C pz 14 0.271216 2 C pz + 32 0.189930 6 C py 28 0.177778 6 C py + 17 0.142657 2 C py 13 0.141287 2 C py + 39 0.128991 9 H s 20 0.123509 3 H s - Vector 20 Occ=0.000000D+00 E= 1.619400D-01 - MO Center= -1.1D+00, 2.4D-02, 3.8D-01, r^2= 4.6D+00 + Vector 17 Occ=0.000000D+00 E= 4.161474D-02 + MO Center= 5.3D-01, -3.5D-01, 2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.135646 4 H s 24 -1.052713 5 H s - 50 0.814864 11 H s 8 -0.793418 1 C py - 7 0.669615 1 C px 46 0.621711 10 C px - 52 -0.579568 12 H s 47 -0.314203 10 C py - 35 -0.234891 7 H s 4 -0.215365 1 C py + 33 -0.553367 6 C pz 18 0.550550 2 C pz + 32 -0.330912 6 C py 14 0.328230 2 C pz + 17 0.305541 2 C py 20 0.304817 3 H s + 29 -0.289717 6 C pz 39 0.249865 9 H s + 50 -0.239765 11 H s 22 -0.237111 4 H s - Vector 21 Occ=0.000000D+00 E= 1.664244D-01 - MO Center= 3.2D-01, -8.3D-03, 2.4D-01, r^2= 5.3D+00 + Vector 18 Occ=0.000000D+00 E= 1.243052D-01 + MO Center= -1.3D-01, 2.2D-02, -9.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.919310 7 H s 37 -0.843052 8 H s - 50 0.733758 11 H s 8 0.653879 1 C py - 32 0.621242 6 C py 52 -0.615036 12 H s - 46 0.561889 10 C px 24 0.523117 5 H s - 15 -0.482624 2 C s 6 0.447902 1 C s + 6 1.303831 1 C s 45 1.233791 10 C s + 52 -0.735836 12 H s 24 -0.707235 5 H s + 30 0.674324 6 C s 20 -0.644071 3 H s + 22 -0.643520 4 H s 39 -0.612833 9 H s + 50 -0.604475 11 H s 37 -0.584036 8 H s - Vector 22 Occ=0.000000D+00 E= 1.783382D-01 - MO Center= -4.9D-01, -7.3D-02, -2.2D-01, r^2= 6.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.616990D-01 + MO Center= -2.5D-02, 3.9D-01, -2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.778590 1 C s 20 -1.187665 3 H s - 45 -0.846749 10 C s 52 0.668273 12 H s - 30 -0.660855 6 C s 50 0.641035 11 H s - 37 0.631090 8 H s 22 -0.590998 4 H s - 15 -0.526573 2 C s 24 -0.513526 5 H s + 52 -0.945432 12 H s 46 0.883304 10 C px + 50 0.744197 11 H s 22 0.677352 4 H s + 20 0.665864 3 H s 39 0.664583 9 H s + 37 -0.629691 8 H s 24 -0.561988 5 H s + 7 0.526021 1 C px 31 0.461027 6 C px - Vector 23 Occ=0.000000D+00 E= 2.032903D-01 - MO Center= -4.3D-01, 4.6D-01, -1.1D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.727605D-01 + MO Center= 4.0D-01, -8.0D-01, 5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.614783 10 C s 20 -1.013685 3 H s - 9 -0.913607 1 C pz 52 -0.885659 12 H s - 50 -0.880060 11 H s 15 -0.740223 2 C s - 22 0.596719 4 H s 30 -0.572653 6 C s - 24 0.531447 5 H s 35 0.455992 7 H s + 35 1.080341 7 H s 24 0.884547 5 H s + 37 -0.880813 8 H s 8 0.706862 1 C py + 32 0.708771 6 C py 22 -0.416997 4 H s + 33 -0.381428 6 C pz 9 -0.372398 1 C pz + 52 -0.369820 12 H s 31 0.350025 6 C px - Vector 24 Occ=0.000000D+00 E= 2.071568D-01 - MO Center= 3.3D-01, -5.9D-01, 2.0D-01, r^2= 5.8D+00 + Vector 21 Occ=0.000000D+00 E= 1.922087D-01 + MO Center= -6.1D-01, 3.3D-01, -2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.698721 6 C s 35 -1.006786 7 H s - 37 -0.921416 8 H s 20 -0.892782 3 H s - 9 -0.841932 1 C pz 24 0.687461 5 H s - 45 -0.657185 10 C s 22 0.498062 4 H s - 52 0.452277 12 H s 16 -0.356022 2 C px + 45 -1.845859 10 C s 6 1.725913 1 C s + 50 0.991697 11 H s 20 -0.797476 3 H s + 39 0.764685 9 H s 24 -0.759948 5 H s + 52 0.757963 12 H s 22 -0.727149 4 H s + 17 0.323707 2 C py 47 -0.321569 10 C py - Vector 25 Occ=0.000000D+00 E= 2.458235D-01 - MO Center= -4.1D-01, -1.6D-02, 1.5D-01, r^2= 3.9D+00 + Vector 22 Occ=0.000000D+00 E= 1.988574D-01 + MO Center= 7.2D-01, -3.9D-01, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.745831 2 C s 6 -1.136052 1 C s - 7 -1.013016 1 C px 30 -0.886443 6 C s - 45 -0.750016 10 C s 47 0.666827 10 C py - 16 -0.599891 2 C px 8 -0.553266 1 C py - 46 0.540314 10 C px 31 0.536992 6 C px + 30 1.612792 6 C s 37 -1.004045 8 H s + 35 -0.931988 7 H s 6 -0.793465 1 C s + 45 -0.735176 10 C s 52 0.665269 12 H s + 20 0.618422 3 H s 24 0.587122 5 H s + 39 0.547128 9 H s 50 -0.453657 11 H s - Vector 26 Occ=0.000000D+00 E= 2.489953D-01 - MO Center= 4.0D-01, 2.0D-01, 2.9D-01, r^2= 6.2D+00 + Vector 23 Occ=0.000000D+00 E= 2.038235D-01 + MO Center= -6.3D-01, -6.2D-02, 2.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.067715 7 H s 52 0.958812 12 H s - 37 -0.931591 8 H s 50 -0.879546 11 H s - 46 -0.868438 10 C px 32 0.782034 6 C py - 22 0.754910 4 H s 24 -0.716680 5 H s - 8 -0.665218 1 C py 45 -0.450210 10 C s + 22 1.146225 4 H s 30 0.919645 6 C s + 9 -0.870818 1 C pz 39 -0.820286 9 H s + 20 -0.815929 3 H s 48 -0.705555 10 C pz + 50 0.644526 11 H s 6 -0.634274 1 C s + 35 -0.537161 7 H s 37 -0.506095 8 H s - Vector 27 Occ=0.000000D+00 E= 3.540820D-01 - MO Center= 2.7D-01, 3.5D-01, 2.2D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.174316D-01 + MO Center= -7.6D-01, 4.5D-01, -6.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.719650 2 C py 16 1.637681 2 C px - 47 1.534764 10 C py 45 -1.433160 10 C s - 32 -1.422434 6 C py 15 1.393926 2 C s - 7 1.122210 1 C px 35 -0.946400 7 H s - 37 0.937334 8 H s 6 0.932287 1 C s + 39 1.274904 9 H s 50 -1.074922 11 H s + 20 -0.990819 3 H s 48 0.973732 10 C pz + 22 0.845878 4 H s 9 -0.743188 1 C pz + 47 0.521481 10 C py 8 -0.361500 1 C py + 15 -0.259589 2 C s 7 0.253882 1 C px - Vector 28 Occ=0.000000D+00 E= 4.057751D-01 - MO Center= 8.0D-01, -1.9D-01, 1.2D-01, r^2= 3.7D+00 + Vector 25 Occ=0.000000D+00 E= 2.425644D-01 + MO Center= 1.1D-01, -3.4D-01, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.259752 6 C s 31 2.190558 6 C px - 16 2.135223 2 C px 17 -1.876749 2 C py - 15 1.281175 2 C s 47 -1.052302 10 C py - 8 0.835781 1 C py 45 0.839926 10 C s - 32 -0.828214 6 C py 52 0.794460 12 H s + 24 1.154682 5 H s 52 -0.974522 12 H s + 35 -0.876997 7 H s 46 0.854679 10 C px + 37 0.671412 8 H s 8 0.628763 1 C py + 7 -0.582960 1 C px 22 -0.579267 4 H s + 50 0.556156 11 H s 32 -0.516173 6 C py - Vector 29 Occ=0.000000D+00 E= 6.477429D-01 - MO Center= -4.8D-01, 2.2D-02, -8.3D-03, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.598640D-01 + MO Center= -2.2D-01, -1.8D-02, -1.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.648047 1 C py 4 -0.480681 1 C py - 46 -0.451983 10 C px 31 0.423793 6 C px - 27 -0.399828 6 C px 23 0.384388 5 H s - 42 0.353132 10 C px 47 -0.328930 10 C py - 21 -0.318882 4 H s 43 0.318815 10 C py + 15 2.953501 2 C s 45 -1.246454 10 C s + 47 1.026966 10 C py 6 -1.005394 1 C s + 7 -0.943589 1 C px 30 -0.789050 6 C s + 8 -0.627460 1 C py 16 -0.592119 2 C px + 48 -0.399337 10 C pz 35 0.385840 7 H s + + Vector 27 Occ=0.000000D+00 E= 3.501039D-01 + MO Center= 2.8D-01, -7.9D-02, 6.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.872559 2 C py 16 1.377146 2 C px + 7 1.298394 1 C px 45 -1.297483 10 C s + 32 -1.234035 6 C py 47 1.216003 10 C py + 35 -1.129724 7 H s 37 1.126032 8 H s + 6 1.072369 1 C s 18 -0.804258 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.398629D-01 + MO Center= 1.1D+00, -5.7D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.959067 6 C s 16 -2.601998 2 C px + 31 -2.481711 6 C px 15 -2.355489 2 C s + 17 1.321646 2 C py 18 -1.246845 2 C pz + 32 1.141143 6 C py 33 -1.090155 6 C pz + 8 -0.865453 1 C py 46 0.857295 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.448634D-01 + MO Center= -4.5D-01, 5.2D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603274 1 C py 46 -0.582129 10 C px + 4 -0.456120 1 C py 42 0.443646 10 C px + 23 0.385551 5 H s 9 -0.367812 1 C pz + 47 -0.349830 10 C py 51 0.345712 12 H s + 15 -0.341689 2 C s 27 -0.288316 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.884159D-01 + MO Center= -2.0D-01, -3.5D-01, 1.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.980109 1 C px 3 -0.637581 1 C px + 32 -0.565876 6 C py 16 0.494709 2 C px + 46 -0.470426 10 C px 48 -0.443219 10 C pz + 31 -0.400239 6 C px 34 -0.303699 7 H s + 36 0.301259 8 H s 47 0.302091 10 C py + + Vector 31 Occ=0.000000D+00 E= 6.992266D-01 + MO Center= 3.7D-01, -1.9D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.584861 10 C py 9 0.578972 1 C pz + 29 -0.575873 6 C pz 33 0.548316 6 C pz + 14 -0.444129 2 C pz 48 0.444823 10 C pz + 5 -0.279553 1 C pz 43 -0.276003 10 C py + 49 -0.274839 11 H s 19 0.265353 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.206284D-01 + MO Center= 4.2D-02, 2.1D-01, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.889745 2 C px 47 -0.803559 10 C py + 7 0.697798 1 C px 8 0.582720 1 C py + 43 0.580996 10 C py 15 -0.559295 2 C s + 30 -0.540779 6 C s 48 0.533358 10 C pz + 3 -0.483916 1 C px 44 -0.428293 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.498755D-01 + MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.915652 10 C pz 9 -0.770782 1 C pz + 47 0.610111 10 C py 8 -0.556774 1 C py + 44 -0.531710 10 C pz 5 0.462524 1 C pz + 38 0.351106 9 H s 19 -0.344966 3 H s + 21 0.335432 4 H s 4 0.290408 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.198093D-01 + MO Center= 7.1D-01, -3.4D-01, 3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.768628 6 C pz 29 -0.673986 6 C pz + 32 0.542672 6 C py 17 -0.496730 2 C py + 28 -0.477291 6 C py 48 -0.395867 10 C pz + 14 0.352967 2 C pz 16 0.351656 2 C px + 30 -0.323934 6 C s 9 -0.303056 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.516065D-01 + MO Center= 9.9D-01, -4.3D-01, 4.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.018360 6 C s 16 -0.641756 2 C px + 34 -0.599728 7 H s 46 0.518284 10 C px + 36 -0.490441 8 H s 27 -0.452230 6 C px + 8 -0.444057 1 C py 33 0.440103 6 C pz + 9 0.419718 1 C pz 13 0.362748 2 C py + + Vector 36 Occ=0.000000D+00 E= 8.566166D-01 + MO Center= 2.6D-01, 1.3D-02, 3.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.904832 2 C px 17 0.859621 2 C py + 7 0.753938 1 C px 47 0.637284 10 C py + 12 -0.585206 2 C px 13 -0.486942 2 C py + 8 0.474753 1 C py 48 -0.469633 10 C pz + 36 -0.440865 8 H s 51 -0.407922 12 H s + + Vector 37 Occ=0.000000D+00 E= 8.900194D-01 + MO Center= -5.9D-02, -3.2D-01, 1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.498722 2 C pz 16 1.353248 2 C px + 30 -1.203110 6 C s 46 -0.944270 10 C px + 45 0.927948 10 C s 17 -0.909634 2 C py + 9 -0.896970 1 C pz 6 0.699152 1 C s + 7 -0.619801 1 C px 14 -0.551942 2 C pz + + Vector 38 Occ=0.000000D+00 E= 9.265529D-01 + MO Center= -1.2D-01, -1.1D-01, -4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.090149 1 C py 17 -1.082456 2 C py + 48 1.031523 10 C pz 16 1.009377 2 C px + 9 0.934844 1 C pz 18 -0.891421 2 C pz + 47 0.701370 10 C py 46 -0.667178 10 C px + 30 -0.630881 6 C s 22 -0.625297 4 H s + + Vector 39 Occ=0.000000D+00 E= 1.000555D+00 + MO Center= -2.9D-01, -3.1D-01, 5.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.221631 2 C py 8 -1.011071 1 C py + 9 0.882276 1 C pz 46 -0.875341 10 C px + 18 -0.810599 2 C pz 24 -0.806693 5 H s + 45 -0.786936 10 C s 37 0.705927 8 H s + 31 -0.638486 6 C px 20 0.607233 3 H s + + Vector 40 Occ=0.000000D+00 E= 1.006671D+00 + MO Center= -1.3D-01, 3.8D-01, -2.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.314672 2 C px 46 -1.249274 10 C px + 30 -0.703834 6 C s 52 0.694600 12 H s + 6 0.673385 1 C s 50 -0.606888 11 H s + 35 -0.572481 7 H s 42 0.574146 10 C px + 32 -0.565388 6 C py 49 0.524150 11 H s + + Vector 41 Occ=0.000000D+00 E= 1.057817D+00 + MO Center= -1.5D-01, -2.7D-01, -2.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.944211 8 H s 20 0.896691 3 H s + 32 0.852548 6 C py 31 0.821410 6 C px + 35 0.813424 7 H s 50 -0.634812 11 H s + 33 -0.623629 6 C pz 19 -0.574721 3 H s + 9 0.559928 1 C pz 18 0.501884 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.064104D+00 + MO Center= 7.8D-02, -4.0D-01, 2.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.277871 6 C py 37 -1.055702 8 H s + 35 0.985030 7 H s 31 0.872541 6 C px + 22 0.812926 4 H s 46 -0.758786 10 C px + 8 -0.648150 1 C py 28 -0.609881 6 C py + 19 0.478891 3 H s 20 -0.440807 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.088853D+00 + MO Center= -4.7D-02, 2.0D-01, 3.1D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.791686 12 H s 52 -0.764330 12 H s + 23 -0.709457 5 H s 24 0.620504 5 H s + 22 -0.507093 4 H s 17 0.441120 2 C py + 49 -0.437968 11 H s 21 0.425139 4 H s + 50 0.413881 11 H s 16 0.391418 2 C px + + Vector 44 Occ=0.000000D+00 E= 1.106018D+00 + MO Center= -5.4D-01, 7.4D-01, -6.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.156157 9 H s 50 -0.994225 11 H s + 22 0.785939 4 H s 20 -0.757085 3 H s + 38 -0.723301 9 H s 47 0.597483 10 C py + 49 0.594153 11 H s 48 0.586275 10 C pz + 44 -0.506610 10 C pz 9 -0.498741 1 C pz + + Vector 45 Occ=0.000000D+00 E= 1.121990D+00 + MO Center= 1.9D-03, -3.4D-01, 1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.024570 5 H s 23 -0.832484 5 H s + 52 0.806715 12 H s 51 -0.712455 12 H s + 35 -0.599993 7 H s 30 0.568637 6 C s + 37 -0.448931 8 H s 31 0.420475 6 C px + 16 -0.400539 2 C px 45 -0.397420 10 C s + + Vector 46 Occ=0.000000D+00 E= 1.173902D+00 + MO Center= -2.7D-02, 3.0D-01, -2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.541103 2 C px 17 -1.016039 2 C py + 30 -0.939023 6 C s 47 -0.928738 10 C py + 18 0.868981 2 C pz 31 0.853883 6 C px + 6 0.817825 1 C s 39 0.648984 9 H s + 38 -0.645022 9 H s 52 0.608418 12 H s + + Vector 47 Occ=0.000000D+00 E= 1.176977D+00 + MO Center= -3.5D-01, -4.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.139320 2 C px 30 -1.249536 6 C s + 31 1.202547 6 C px 17 -0.936084 2 C py + 18 0.937853 2 C pz 8 0.898081 1 C py + 45 0.856306 10 C s 35 -0.713719 7 H s + 24 0.636260 5 H s 7 0.596179 1 C px + + Vector 48 Occ=0.000000D+00 E= 1.434599D+00 + MO Center= 4.9D-01, -3.1D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.349044 6 C s 26 -1.263974 6 C s + 11 -0.919795 2 C s 15 0.914216 2 C s + 16 -0.778683 2 C px 35 -0.656507 7 H s + 37 -0.589490 8 H s 41 -0.539816 10 C s + 2 -0.534762 1 C s 6 0.509393 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.528790D+00 + MO Center= 6.4D-01, -4.3D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.214518 2 C py 16 2.321683 2 C px + 32 -2.256037 6 C py 45 -1.666579 10 C s + 31 -1.528635 6 C px 18 -1.398306 2 C pz + 6 1.328977 1 C s 33 1.019826 6 C pz + 7 0.896075 1 C px 35 -0.813180 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.760240D+00 + MO Center= 4.1D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.740312 6 C s 6 -2.198216 1 C s + 45 -1.855440 10 C s 16 -1.829715 2 C px + 15 -1.755260 2 C s 26 -1.292056 6 C s + 2 0.986690 1 C s 41 0.959853 10 C s + 31 -0.899820 6 C px 11 0.710420 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.908396D+00 + MO Center= 8.3D-02, -7.0D-02, 4.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.159672 2 C s 45 -2.884088 10 C s + 6 -2.565984 1 C s 30 -2.375505 6 C s + 11 -1.639467 2 C s 41 0.999674 10 C s + 2 0.872736 1 C s 31 0.690051 6 C px + 7 -0.582334 1 C px 47 0.545708 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.056199D+00 + MO Center= -5.4D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.292355 1 C s 45 -4.256109 10 C s + 17 2.348869 2 C py 16 1.651703 2 C px + 2 -1.517554 1 C s 41 1.492395 10 C s + 18 -0.983344 2 C pz 32 -0.840734 6 C py + 47 0.824611 10 C py 7 0.761462 1 C px center of mass -------------- - x = -0.00456773 y = 0.08912305 z = 0.04362890 + x = 0.15721308 y = -0.23282129 z = 0.09689594 moments of inertia (a.u.) ------------------ - 197.218229951146 -13.164067058411 -1.988481587079 - -13.164067058411 217.474858742907 33.954872243756 - -1.988481587079 33.954872243756 374.940921441434 + 206.669433375231 -24.479308632002 -22.243710385098 + -24.479308632002 245.407474226994 74.136126645924 + -22.243710385098 74.136126645924 336.212335137631 Multipole analysis of the density --------------------------------- @@ -56757,19 +93075,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.348146 0.302162 0.302162 -0.952469 - 1 0 1 0 -0.130056 -1.348819 -1.348819 2.567581 - 1 0 0 1 -0.049656 -0.586690 -0.586690 1.123724 + 1 1 0 0 -0.188488 -2.039547 -2.039547 3.890606 + 1 0 1 0 0.059221 3.523910 3.523910 -6.988600 + 1 0 0 1 -0.096395 -1.291438 -1.291438 2.486482 - 2 2 0 0 -19.632859 -73.707853 -73.707853 127.782847 - 2 1 1 0 0.880361 -4.514124 -4.514124 9.908610 - 2 1 0 1 -0.428345 -0.529564 -0.529564 0.630783 - 2 0 2 0 -20.568599 -67.026338 -67.026338 113.484078 - 2 0 1 1 0.360906 10.397362 10.397362 -20.433819 - 2 0 0 2 -20.827975 -18.874434 -18.874434 16.920893 + 2 2 0 0 -18.987876 -70.545290 -70.545290 122.102704 + 2 1 1 0 0.429871 -7.601290 -7.601290 15.632451 + 2 1 0 1 0.124059 -6.758300 -6.758300 13.640658 + 2 0 2 0 -19.401546 -59.434716 -59.434716 99.467886 + 2 0 1 1 -0.625265 23.273257 23.273257 -47.171780 + 2 0 0 2 -20.343061 -30.363723 -30.363723 40.384385 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -56790,27 +93169,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.431133 -1.277933 0.264985 -0.000969 0.002132 -0.001324 - 2 C 0.107512 0.086947 0.098505 -0.009291 0.013844 -0.004127 - 3 H -3.012598 -1.890936 -1.622814 0.001756 0.000514 -0.000219 - 4 H -3.925199 -0.060591 1.011171 -0.001898 -0.001746 -0.001544 - 5 H -2.261977 -2.947849 1.456090 0.000051 0.002265 -0.001864 - 6 C 2.373467 -1.169284 0.376887 -0.003694 0.002752 -0.018725 - 7 H 2.445971 -2.907181 1.402599 -0.002304 0.015515 0.007436 - 8 H 4.070922 -0.035290 0.222786 -0.004391 0.003622 -0.002101 - 9 H 0.636307 0.410891 -2.437884 0.020844 -0.042387 -0.016559 - 10 C 0.068387 2.764902 -0.519746 -0.003058 0.001122 0.019775 - 11 H -1.509021 3.884404 0.204137 0.003909 0.003855 0.019283 - 12 H 1.893731 3.686338 -0.436152 -0.000954 -0.001489 -0.000030 + 1 C -2.252403 -1.557648 0.354685 -0.012319 -0.004412 0.001398 + 2 C 0.307372 -0.286706 0.209019 0.001354 0.007223 -0.005733 + 3 H -2.970431 -2.026708 -1.492805 0.002068 0.001895 0.014578 + 4 H -3.612220 -0.328556 1.207736 0.012544 -0.012650 -0.009168 + 5 H -2.167330 -3.261515 1.431156 -0.001638 0.015896 -0.010745 + 6 C 2.397829 -1.285343 1.149459 -0.006319 -0.002700 -0.003106 + 7 H 2.348627 -3.017539 2.170406 -0.002388 0.014600 -0.006960 + 8 H 4.212575 -0.351994 0.962362 -0.000711 -0.000101 -0.000763 + 9 H -0.156202 1.615410 -3.062136 0.011477 -0.003268 0.039019 + 10 C 0.369088 2.120251 -1.221600 -0.015652 -0.005881 -0.016353 + 11 H -0.940870 3.453434 -0.435615 0.012433 -0.011774 -0.002481 + 12 H 2.245146 2.985543 -1.244001 -0.000850 0.001171 0.000314 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 6 energy= -156.207253 + string: finished bead 6 energy= -156.366617 string: running bead 7 NWChem DFT Module @@ -56820,6 +93199,16 @@ string: finished bead 6 energy= -156.207253 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -56836,9 +93225,9 @@ string: finished bead 6 energy= -156.207253 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -56867,7 +93256,7 @@ string: finished bead 6 energy= -156.207253 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -56879,316 +93268,575 @@ string: finished bead 6 energy= -156.207253 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 395.6 - Time prior to 1st pass: 395.6 + Time after variat. SCF: 68.0 + Time prior to 1st pass: 68.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 172304 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.950D+05 #integrals = 8.871D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 918816 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2586738309 -2.77D+02 5.83D-03 6.31D-02 396.2 - d= 0,ls=0.0,diis 2 -156.2757574991 -1.71D-02 1.38D-03 1.11D-03 396.5 - d= 0,ls=0.0,diis 3 -156.2758139003 -5.64D-05 7.35D-04 1.75D-03 396.9 - d= 0,ls=0.0,diis 4 -156.2760464331 -2.33D-04 1.55D-04 6.56D-05 397.2 - d= 0,ls=0.0,diis 5 -156.2760561606 -9.73D-06 3.70D-05 2.70D-06 397.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2760565582 -3.98D-07 1.31D-05 3.71D-07 397.8 - d= 0,ls=0.0,diis 7 -156.2760566093 -5.11D-08 4.91D-06 1.27D-08 398.1 + d= 0,ls=0.0,diis 1 -156.2881290965 -2.77D+02 1.56D-02 4.14D-01 68.0 + d= 0,ls=0.0,diis 2 -156.3620240836 -7.39D-02 5.96D-03 4.63D-02 68.1 + d= 0,ls=0.0,diis 3 -156.3640216783 -2.00D-03 2.80D-03 3.40D-02 68.1 + d= 0,ls=0.0,diis 4 -156.3681973611 -4.18D-03 6.77D-04 1.77D-03 68.1 + d= 0,ls=0.0,diis 5 -156.3684058011 -2.08D-04 1.97D-04 1.50D-04 68.2 + d= 0,ls=0.0,diis 6 -156.3684265873 -2.08D-05 3.32D-05 1.38D-06 68.2 + d= 0,ls=0.0,diis 7 -156.3684268238 -2.37D-07 7.25D-06 1.59D-07 68.2 - Total DFT energy = -156.276056609278 - One electron energy = -447.302629200843 - Coulomb energy = 194.873105171591 - Exchange-Corr. energy = -24.554543626379 - Nuclear repulsion energy = 120.708011046354 + Total DFT energy = -156.368426823827 + One electron energy = -447.432209421485 + Coulomb energy = 195.022979596572 + Exchange-Corr. energy = -24.668191459729 + Nuclear repulsion energy = 120.708994460815 - Numeric. integr. density = 32.000030362191 + Numeric. integr. density = 31.999998992533 - Total iterative time = 2.5s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008675D+01 - MO Center= 1.2D+00, -5.9D-01, 2.6D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012470D+01 + MO Center= 1.6D-01, -1.5D-01, 1.0D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985480 6 C s + 10 0.985631 2 C s 11 0.110238 2 C s + 15 -0.096751 2 C s 30 0.034266 6 C s - Vector 5 Occ=2.000000D+00 E=-8.282717D-01 - MO Center= 5.6D-02, 1.3D-01, -3.8D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.010651D+01 + MO Center= -1.2D+00, -8.2D-01, 1.8D-01, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.391715 2 C s 45 0.230974 10 C s - 6 0.188745 1 C s 10 -0.168468 2 C s - 11 0.165157 2 C s 30 0.154463 6 C s + 1 0.983910 1 C s 2 0.112777 1 C s + 6 -0.096787 1 C s 40 -0.066041 10 C s - Vector 6 Occ=2.000000D+00 E=-6.982254D-01 - MO Center= -8.1D-01, -2.9D-01, 6.0D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.010268D+01 + MO Center= 1.9D-01, 1.1D+00, -6.5D-01, r^2= 6.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.564158 1 C s 45 -0.266470 10 C s - 1 -0.184769 1 C s 2 0.174917 1 C s + 40 0.983635 10 C s 41 0.112751 10 C s + 45 -0.097225 10 C s 1 0.064733 1 C s + 25 -0.028157 6 C s - Vector 7 Occ=2.000000D+00 E=-6.705755D-01 - MO Center= 5.6D-01, 1.8D-01, 7.4D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.009599D+01 + MO Center= 1.3D+00, -6.8D-01, 6.1D-01, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.414250 6 C s 45 -0.403883 10 C s - 26 0.168400 6 C s 25 -0.162774 6 C s - 13 -0.154677 2 C py + 25 0.984846 6 C s 26 0.106633 6 C s + 30 -0.082247 6 C s 40 0.026603 10 C s + 15 0.026064 2 C s - Vector 8 Occ=2.000000D+00 E=-5.228027D-01 - MO Center= 2.4D-01, 3.4D-01, 3.9D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.094645D-01 + MO Center= 1.0D-01, -8.5D-02, 2.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468264 2 C s 45 -0.285159 10 C s - 30 -0.268844 6 C s 43 -0.197115 10 C py - 6 -0.178950 1 C s + 15 0.327779 2 C s 45 0.256850 10 C s + 6 0.231449 1 C s 30 0.189916 6 C s + 11 0.170435 2 C s 10 -0.161557 2 C s + 26 0.110211 6 C s 40 -0.106982 10 C s + 41 0.105729 10 C s 25 -0.099746 6 C s - Vector 9 Occ=2.000000D+00 E=-4.703943D-01 - MO Center= -1.2D-01, 2.0D-01, -7.9D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.971441D-01 + MO Center= -5.3D-01, 8.4D-03, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.163205 1 C px + 6 0.483360 1 C s 45 -0.440122 10 C s + 1 -0.159249 1 C s 2 0.150548 1 C s + 40 0.144237 10 C s 41 -0.135842 10 C s + 13 -0.109517 2 C py 23 0.100260 5 H s + 21 0.092347 4 H s 19 0.091245 3 H s - Vector 10 Occ=2.000000D+00 E=-4.469499D-01 - MO Center= 1.3D-01, -4.4D-02, 1.4D-01, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.823243D-01 + MO Center= 4.2D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.215372 1 C py 27 0.202581 6 C px - 30 0.190626 6 C s 42 -0.183692 10 C px - 12 -0.179413 2 C px 8 0.150563 1 C py + 30 0.414734 6 C s 45 -0.303479 10 C s + 6 -0.264926 1 C s 26 0.174576 6 C s + 25 -0.165841 6 C s 12 0.159485 2 C px + 15 0.102216 2 C s 34 0.098875 7 H s + 40 0.099177 10 C s 41 -0.095205 10 C s - Vector 11 Occ=2.000000D+00 E=-4.289016D-01 - MO Center= -3.0D-01, -3.2D-01, 7.3D-02, r^2= 3.1D+00 + Vector 8 Occ=2.000000D+00 E=-5.217416D-01 + MO Center= 4.6D-01, -2.7D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.215802 6 C py 5 0.204872 1 C pz - 9 0.160622 1 C pz 21 0.158616 4 H s + 15 0.466216 2 C s 30 -0.282821 6 C s + 45 -0.197284 10 C s 27 -0.174645 6 C px + 6 -0.170529 1 C s 43 -0.145239 10 C py + 3 0.142936 1 C px 11 0.139105 2 C s + 10 -0.134756 2 C s 34 -0.126463 7 H s - Vector 12 Occ=2.000000D+00 E=-3.896317D-01 - MO Center= -5.5D-01, -2.6D-01, -9.3D-02, r^2= 3.3D+00 + Vector 9 Occ=2.000000D+00 E=-4.554123D-01 + MO Center= 4.4D-01, -2.7D-01, 2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.274122 1 C pz 9 0.221310 1 C pz - 19 -0.185340 3 H s 20 -0.173520 3 H s + 28 0.227695 6 C py 3 -0.175198 1 C px + 34 -0.160164 7 H s 12 0.150976 2 C px + 42 0.147769 10 C px 13 0.142834 2 C py + 32 0.142566 6 C py 35 -0.124529 7 H s + 36 0.121729 8 H s 29 -0.111984 6 C pz - Vector 13 Occ=2.000000D+00 E=-3.733192D-01 - MO Center= -1.4D-01, -2.1D-01, 2.2D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.464293D-01 + MO Center= 1.7D-01, -1.7D-01, 9.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.210954 1 C py 27 -0.187109 6 C px - 3 -0.174905 1 C px 21 0.174458 4 H s - 8 0.172263 1 C py 22 0.169044 4 H s - 36 -0.164703 8 H s 42 0.160889 10 C px - 37 -0.159303 8 H s + 27 0.203573 6 C px 4 0.188284 1 C py + 42 -0.161900 10 C px 12 -0.160031 2 C px + 23 -0.154133 5 H s 43 -0.149729 10 C py + 51 -0.143590 12 H s 8 0.133997 1 C py + 30 0.134038 6 C s 5 -0.133312 1 C pz - Vector 14 Occ=2.000000D+00 E=-3.525851D-01 - MO Center= -5.1D-02, 4.2D-01, -1.1D-02, r^2= 3.2D+00 + Vector 11 Occ=2.000000D+00 E=-4.388296D-01 + MO Center= -4.6D-01, 3.3D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.237689 2 C px 42 0.228039 10 C px - 3 0.216113 1 C px 52 0.204253 12 H s - 46 0.180697 10 C px 51 0.180875 12 H s - 7 0.169532 1 C px 4 0.156755 1 C py - 27 0.155136 6 C px + 44 0.236464 10 C pz 5 0.172293 1 C pz + 48 0.167702 10 C pz 38 -0.157625 9 H s + 49 0.147513 11 H s 4 0.145105 1 C py + 39 -0.135559 9 H s 43 0.131341 10 C py + 50 0.129142 11 H s 21 0.127299 4 H s - Vector 15 Occ=2.000000D+00 E=-3.253526D-01 - MO Center= 6.1D-02, 3.4D-01, -1.1D-01, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.912314D-01 + MO Center= -8.6D-01, 4.7D-02, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.275706 2 C py 17 0.207026 2 C py - 44 0.204127 10 C pz 43 -0.193352 10 C py - 39 -0.181855 9 H s 48 0.175587 10 C pz - 29 0.158200 6 C pz + 5 0.272436 1 C pz 9 0.214554 1 C pz + 44 -0.212522 10 C pz 19 -0.183733 3 H s + 21 0.167268 4 H s 48 -0.166582 10 C pz + 20 -0.164761 3 H s 38 0.152174 9 H s + 22 0.147971 4 H s 49 -0.144982 11 H s - Vector 16 Occ=2.000000D+00 E=-2.065003D-01 - MO Center= 6.0D-01, 8.0D-03, -6.8D-02, r^2= 2.4D+00 + Vector 13 Occ=2.000000D+00 E=-3.722021D-01 + MO Center= -2.7D-01, -5.1D-01, 2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.359647 6 C pz 29 0.311734 6 C pz - 18 0.309324 2 C pz 48 -0.259748 10 C pz - 14 0.256894 2 C pz 44 -0.227491 10 C pz - 39 0.204876 9 H s 32 0.165798 6 C py - 28 0.151471 6 C py + 4 0.215916 1 C py 23 -0.202664 5 H s + 24 -0.186685 5 H s 27 -0.181193 6 C px + 8 0.173119 1 C py 42 0.161559 10 C px + 3 -0.147859 1 C px 5 -0.148087 1 C pz + 36 -0.137589 8 H s 37 -0.134663 8 H s - Vector 17 Occ=0.000000D+00 E= 3.355818D-02 - MO Center= 3.6D-01, -2.6D-01, -8.6D-03, r^2= 2.7D+00 + Vector 14 Occ=2.000000D+00 E=-3.625386D-01 + MO Center= 2.4D-01, 4.2D-01, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.688428 2 C pz 33 -0.547027 6 C pz - 20 0.455628 3 H s 39 0.437489 9 H s - 14 0.376833 2 C pz 29 -0.266557 6 C pz - 32 -0.213586 6 C py 30 0.189801 6 C s - 6 -0.186058 1 C s 9 0.174423 1 C pz + 42 0.262303 10 C px 12 -0.230009 2 C px + 46 0.219782 10 C px 3 0.172512 1 C px + 51 0.170173 12 H s 52 0.164519 12 H s + 27 0.160892 6 C px 16 -0.145304 2 C px + 28 -0.139100 6 C py 50 -0.134178 11 H s - Vector 18 Occ=0.000000D+00 E= 5.031059D-02 - MO Center= -2.2D-02, 8.8D-01, -8.6D-01, r^2= 2.7D+00 + Vector 15 Occ=2.000000D+00 E=-3.357836D-01 + MO Center= 3.3D-01, -2.3D-01, 1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.064548 9 H s 45 -0.946853 10 C s - 48 0.541239 10 C pz 50 0.489427 11 H s - 6 -0.314335 1 C s 44 0.249820 10 C pz - 22 0.245580 4 H s 30 -0.231783 6 C s - 20 0.223155 3 H s 15 -0.220899 2 C s + 13 0.240579 2 C py 43 -0.220098 10 C py + 3 -0.194730 1 C px 47 -0.169238 10 C py + 17 0.162061 2 C py 35 0.161617 7 H s + 28 -0.154773 6 C py 37 -0.154374 8 H s + 7 -0.150690 1 C px 34 0.150781 7 H s - Vector 19 Occ=0.000000D+00 E= 1.337226D-01 - MO Center= -2.6D-02, -9.6D-02, 1.8D-01, r^2= 6.1D+00 + Vector 16 Occ=2.000000D+00 E=-2.413107D-01 + MO Center= 6.0D-01, -3.6D-01, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.379797 1 C s 24 -0.930337 5 H s - 52 -0.842656 12 H s 37 -0.716153 8 H s - 22 -0.635203 4 H s 30 0.630982 6 C s - 31 0.497466 6 C px 45 0.469396 10 C s - 35 -0.456019 7 H s 47 0.454277 10 C py + 33 0.323620 6 C pz 29 0.298695 6 C pz + 18 0.272647 2 C pz 14 0.269167 2 C pz + 32 0.189973 6 C py 28 0.177234 6 C py + 17 0.146315 2 C py 13 0.144959 2 C py + 39 0.128049 9 H s 20 0.123452 3 H s - Vector 20 Occ=0.000000D+00 E= 1.614048D-01 - MO Center= -5.3D-01, 9.6D-01, 2.5D-02, r^2= 4.6D+00 + Vector 17 Occ=0.000000D+00 E= 4.081448D-02 + MO Center= 5.3D-01, -3.5D-01, 2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.149885 11 H s 22 0.911845 4 H s - 46 0.869828 10 C px 52 -0.782580 12 H s - 7 0.651124 1 C px 39 -0.526893 9 H s - 48 -0.474452 10 C pz 47 -0.330960 10 C py - 8 -0.319724 1 C py 35 0.320176 7 H s + 33 -0.552067 6 C pz 18 0.546012 2 C pz + 32 -0.329658 6 C py 14 0.326370 2 C pz + 17 0.307624 2 C py 20 0.293567 3 H s + 29 -0.290281 6 C pz 39 0.249786 9 H s + 50 -0.246253 11 H s 22 -0.243199 4 H s - Vector 21 Occ=0.000000D+00 E= 1.687068D-01 - MO Center= -1.2D-01, -6.4D-01, 4.3D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.239904D-01 + MO Center= -1.3D-01, 1.8D-02, -8.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.004296 5 H s 8 0.940769 1 C py - 35 0.891690 7 H s 37 -0.823998 8 H s - 22 -0.809243 4 H s 32 0.678863 6 C py - 47 0.306825 10 C py 33 -0.302304 6 C pz - 4 0.259141 1 C py 45 -0.255450 10 C s + 6 1.296066 1 C s 45 1.233805 10 C s + 52 -0.736968 12 H s 24 -0.710549 5 H s + 30 0.674372 6 C s 20 -0.640336 3 H s + 22 -0.637295 4 H s 39 -0.608830 9 H s + 50 -0.605278 11 H s 37 -0.578501 8 H s - Vector 22 Occ=0.000000D+00 E= 1.792315D-01 - MO Center= -7.1D-01, 1.0D-01, -1.8D-01, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.617210D-01 + MO Center= -6.4D-02, 3.5D-01, -2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.699207 1 C s 20 -1.143828 3 H s - 45 -0.922312 10 C s 50 0.831845 11 H s - 22 -0.722496 4 H s 52 0.607385 12 H s - 30 -0.531168 6 C s 37 0.519311 8 H s - 47 -0.459532 10 C py 24 -0.449153 5 H s + 52 -0.929528 12 H s 46 0.876821 10 C px + 50 0.736549 11 H s 22 0.683606 4 H s + 20 0.679833 3 H s 39 0.664463 9 H s + 37 -0.613302 8 H s 24 -0.579969 5 H s + 7 0.523007 1 C px 31 0.455550 6 C px - Vector 23 Occ=0.000000D+00 E= 2.006999D-01 - MO Center= 7.5D-01, 4.7D-01, 1.1D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.719320D-01 + MO Center= 4.4D-01, -7.6D-01, 5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.522980 10 C s 30 1.410075 6 C s - 52 1.014186 12 H s 35 -0.932463 7 H s - 37 -0.892236 8 H s 50 0.761844 11 H s - 15 0.536669 2 C s 20 0.481774 3 H s - 48 -0.442859 10 C pz 17 0.419769 2 C py + 35 1.070315 7 H s 37 -0.893185 8 H s + 24 0.844016 5 H s 32 0.704422 6 C py + 8 0.683742 1 C py 22 -0.408005 4 H s + 52 -0.388236 12 H s 6 0.369363 1 C s + 33 -0.368843 6 C pz 9 -0.363004 1 C pz - Vector 24 Occ=0.000000D+00 E= 2.085368D-01 - MO Center= -8.4D-01, -7.3D-01, -6.0D-02, r^2= 4.6D+00 + Vector 21 Occ=0.000000D+00 E= 1.912216D-01 + MO Center= -5.9D-01, 3.3D-01, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.294424 3 H s 9 1.207187 1 C pz - 30 -1.059482 6 C s 24 -0.833417 5 H s - 22 -0.808213 4 H s 35 0.592194 7 H s - 37 0.517393 8 H s 15 0.447531 2 C s - 18 -0.380466 2 C pz 39 -0.365973 9 H s + 45 -1.845588 10 C s 6 1.699559 1 C s + 50 0.976436 11 H s 20 -0.780671 3 H s + 52 0.770558 12 H s 24 -0.766497 5 H s + 39 0.769592 9 H s 22 -0.722919 4 H s + 47 -0.323475 10 C py 17 0.315514 2 C py - Vector 25 Occ=0.000000D+00 E= 2.400546D-01 - MO Center= 1.4D-01, -1.5D-01, 3.2D-01, r^2= 6.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.987006D-01 + MO Center= 8.7D-01, -4.7D-01, 2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.070596 7 H s 24 -0.928708 5 H s - 52 0.814976 12 H s 22 0.783834 4 H s - 46 -0.782431 10 C px 50 -0.731943 11 H s - 8 -0.696469 1 C py 37 -0.695320 8 H s - 32 0.651750 6 C py 45 -0.603516 10 C s + 30 1.707931 6 C s 37 -1.049818 8 H s + 35 -0.985509 7 H s 6 -0.874038 1 C s + 45 -0.720955 10 C s 52 0.683522 12 H s + 24 0.643918 5 H s 20 0.531872 3 H s + 39 0.430382 9 H s 50 -0.375174 11 H s - Vector 26 Occ=0.000000D+00 E= 2.550640D-01 - MO Center= -4.9D-01, -2.1D-02, 7.1D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.031751D-01 + MO Center= -7.9D-01, -1.2D-02, -7.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.856458 2 C s 6 -1.241719 1 C s - 7 -1.073770 1 C px 47 0.907155 10 C py - 45 -0.828919 10 C s 16 -0.742928 2 C px - 30 -0.730860 6 C s 8 -0.589313 1 C py - 31 0.433096 6 C px 46 0.405072 10 C px + 22 1.160486 4 H s 9 -0.910316 1 C pz + 20 -0.890596 3 H s 39 -0.857307 9 H s + 48 -0.730564 10 C pz 30 0.724681 6 C s + 50 0.691296 11 H s 6 -0.524876 1 C s + 8 -0.490802 1 C py 35 -0.428550 7 H s - Vector 27 Occ=0.000000D+00 E= 3.453949D-01 - MO Center= 3.2D-01, 2.1D-01, 3.0D-03, r^2= 4.6D+00 + Vector 24 Occ=0.000000D+00 E= 2.157916D-01 + MO Center= -7.6D-01, 4.8D-01, -6.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.865829 2 C py 45 -1.454348 10 C s - 47 1.443505 10 C py 32 -1.394633 6 C py - 16 1.375456 2 C px 7 1.160182 1 C px - 37 1.156925 8 H s 6 1.041481 1 C s - 35 -1.021706 7 H s 15 0.805223 2 C s + 39 1.260478 9 H s 50 -1.080393 11 H s + 20 -0.964329 3 H s 48 0.967866 10 C pz + 22 0.855672 4 H s 9 -0.724688 1 C pz + 47 0.522903 10 C py 8 -0.381740 1 C py + 7 0.239503 1 C px 44 0.228472 10 C pz - Vector 28 Occ=0.000000D+00 E= 4.143802D-01 - MO Center= 9.8D-01, -4.2D-01, 2.0D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.418353D-01 + MO Center= 1.3D-01, -3.2D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.864250 6 C s 16 -2.600048 2 C px - 31 -2.444652 6 C px 15 -2.155534 2 C s - 17 1.514349 2 C py 32 1.131918 6 C py - 8 -0.867042 1 C py 46 0.774814 10 C px - 52 -0.657608 12 H s 47 0.606873 10 C py + 24 1.138506 5 H s 52 -0.986670 12 H s + 46 0.862146 10 C px 35 -0.855322 7 H s + 37 0.684279 8 H s 8 0.614570 1 C py + 7 -0.585154 1 C px 22 -0.560399 4 H s + 50 0.536999 11 H s 32 -0.514052 6 C py - Vector 29 Occ=0.000000D+00 E= 6.484551D-01 - MO Center= -5.6D-01, 2.2D-01, -8.3D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.581312D-01 + MO Center= -2.2D-01, -7.8D-03, -1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.595557 1 C py 4 -0.483152 1 C py - 47 -0.466352 10 C py 46 -0.450871 10 C px - 42 0.409087 10 C px 23 0.365695 5 H s - 27 -0.341272 6 C px 43 0.324881 10 C py - 21 -0.306143 4 H s 51 0.306357 12 H s + 15 2.941682 2 C s 45 -1.225795 10 C s + 6 -1.014852 1 C s 47 1.013678 10 C py + 7 -0.930371 1 C px 30 -0.777294 6 C s + 8 -0.630919 1 C py 16 -0.591137 2 C px + 48 -0.425500 10 C pz 35 0.369806 7 H s + + Vector 27 Occ=0.000000D+00 E= 3.496940D-01 + MO Center= 2.7D-01, -9.6D-02, 7.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.871135 2 C py 16 1.354156 2 C px + 7 1.301295 1 C px 45 -1.270038 10 C s + 32 -1.218319 6 C py 47 1.204170 10 C py + 35 -1.128077 7 H s 37 1.120710 8 H s + 6 1.075474 1 C s 18 -0.809359 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.397269D-01 + MO Center= 1.1D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.943452 6 C s 16 -2.592904 2 C px + 31 -2.466241 6 C px 15 -2.356801 2 C s + 17 1.298887 2 C py 18 -1.256250 2 C pz + 32 1.138099 6 C py 33 -1.115363 6 C pz + 8 -0.860791 1 C py 46 0.852504 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.451801D-01 + MO Center= -4.4D-01, 5.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.601465 1 C py 46 -0.591729 10 C px + 4 -0.456505 1 C py 42 0.447482 10 C px + 23 0.383275 5 H s 9 -0.366499 1 C pz + 51 0.348013 12 H s 15 -0.330446 2 C s + 47 -0.330956 10 C py 27 -0.288002 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.890702D-01 + MO Center= -1.6D-01, -3.1D-01, 9.2D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.966833 1 C px 3 -0.624465 1 C px + 32 -0.577634 6 C py 46 -0.459042 10 C px + 16 0.453018 2 C px 48 -0.451854 10 C pz + 31 -0.407241 6 C px 47 0.367581 10 C py + 34 -0.308756 7 H s 36 0.305961 8 H s + + Vector 31 Occ=0.000000D+00 E= 6.989260D-01 + MO Center= 3.6D-01, -2.0D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.569064 1 C pz 29 -0.566947 6 C pz + 33 0.536745 6 C pz 47 0.536050 10 C py + 48 0.462928 10 C pz 14 -0.451190 2 C pz + 5 -0.277917 1 C pz 8 0.269730 1 C py + 49 -0.270260 11 H s 19 0.260673 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.187487D-01 + MO Center= 1.1D-02, 1.8D-01, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.897820 2 C px 47 -0.813915 10 C py + 7 0.718341 1 C px 15 -0.588129 2 C s + 8 0.579325 1 C py 43 0.577940 10 C py + 30 -0.540768 6 C s 48 0.527787 10 C pz + 3 -0.503609 1 C px 44 -0.412612 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.521132D-01 + MO Center= -3.5D-01, 1.0D-01, -1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.907484 10 C pz 9 -0.795708 1 C pz + 47 0.591688 10 C py 8 -0.553013 1 C py + 44 -0.521971 10 C pz 5 0.472950 1 C pz + 19 -0.343257 3 H s 38 0.344026 9 H s + 21 0.337054 4 H s 49 -0.298487 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.189550D-01 + MO Center= 7.3D-01, -3.6D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.798669 6 C pz 29 -0.697976 6 C pz + 32 0.524953 6 C py 28 -0.461206 6 C py + 17 -0.435835 2 C py 14 0.371530 2 C pz + 48 -0.356904 10 C pz 18 -0.296659 2 C pz + 13 0.263951 2 C py 16 0.264227 2 C px + + Vector 35 Occ=0.000000D+00 E= 8.517651D-01 + MO Center= 1.1D+00, -5.4D-01, 5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.942517 6 C s 34 -0.621573 7 H s + 36 -0.553526 8 H s 46 0.489006 10 C px + 16 -0.471577 2 C px 27 -0.471395 6 C px + 31 0.441344 6 C px 33 0.399406 6 C pz + 8 -0.375556 1 C py 9 0.350764 1 C pz + + Vector 36 Occ=0.000000D+00 E= 8.548329D-01 + MO Center= 1.4D-01, 4.1D-02, -2.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.909450 2 C py 16 0.901857 2 C px + 7 0.757955 1 C px 47 0.704110 10 C py + 12 -0.547201 2 C px 13 -0.531770 2 C py + 8 0.511761 1 C py 48 -0.481698 10 C pz + 51 -0.418307 12 H s 36 -0.367918 8 H s + + Vector 37 Occ=0.000000D+00 E= 8.924008D-01 + MO Center= -7.2D-02, -2.4D-01, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.528918 2 C px 18 1.413257 2 C pz + 30 -1.322046 6 C s 46 -1.027102 10 C px + 45 0.942407 10 C s 17 -0.929508 2 C py + 9 -0.873513 1 C pz 6 0.746523 1 C s + 7 -0.615552 1 C px 52 0.549650 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.266537D-01 + MO Center= -1.2D-01, -1.0D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.064302 10 C pz 8 1.029512 1 C py + 9 1.011915 1 C pz 17 -1.009246 2 C py + 18 -1.002937 2 C pz 16 0.872025 2 C px + 47 0.719776 10 C py 22 -0.607828 4 H s + 50 -0.593665 11 H s 46 -0.590075 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.988228D-01 + MO Center= -5.2D-01, -2.8D-01, -1.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.069434 2 C py 8 -0.908190 1 C py + 18 -0.813571 2 C pz 9 0.770972 1 C pz + 24 -0.706346 5 H s 30 0.667423 6 C s + 45 -0.660639 10 C s 31 -0.638176 6 C px + 20 0.611919 3 H s 37 0.603739 8 H s + + Vector 40 Occ=0.000000D+00 E= 1.003813D+00 + MO Center= 1.0D-01, 3.4D-01, -1.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.442446 10 C px 16 -1.244377 2 C px + 52 -0.810891 12 H s 6 -0.785675 1 C s + 35 0.675744 7 H s 42 -0.667564 10 C px + 17 -0.656574 2 C py 32 0.627974 6 C py + 50 0.612116 11 H s 7 -0.524382 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.056873D+00 + MO Center= -3.0D-01, -2.1D-01, -8.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.907366 3 H s 37 -0.841916 8 H s + 32 0.741419 6 C py 35 0.741218 7 H s + 31 0.730174 6 C px 50 -0.653764 11 H s + 19 -0.600717 3 H s 33 -0.599834 6 C pz + 9 0.528698 1 C pz 18 0.525374 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.062581D+00 + MO Center= 2.6D-01, -3.9D-01, 2.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.336545 6 C py 37 -1.124997 8 H s + 35 1.048607 7 H s 31 0.922561 6 C px + 22 0.778869 4 H s 46 -0.780886 10 C px + 8 -0.651275 1 C py 28 -0.639162 6 C py + 39 -0.454565 9 H s 27 -0.449685 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.088407D+00 + MO Center= -5.9D-02, 1.8D-01, 6.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.787416 12 H s 52 0.744729 12 H s + 23 0.716972 5 H s 24 -0.616216 5 H s + 22 0.492283 4 H s 17 -0.459040 2 C py + 49 0.436010 11 H s 21 -0.421206 4 H s + 50 -0.417528 11 H s 32 -0.396514 6 C py + + Vector 44 Occ=0.000000D+00 E= 1.101753D+00 + MO Center= -6.1D-01, 6.7D-01, -6.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.148042 9 H s 50 -0.993840 11 H s + 20 -0.810429 3 H s 22 0.788749 4 H s + 38 -0.722169 9 H s 48 0.597371 10 C pz + 49 0.589482 11 H s 47 0.552791 10 C py + 9 -0.519571 1 C pz 44 -0.511645 10 C pz + + Vector 45 Occ=0.000000D+00 E= 1.119832D+00 + MO Center= 7.3D-02, -3.0D-01, 1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.998601 5 H s 52 0.864500 12 H s + 23 -0.818912 5 H s 51 -0.735759 12 H s + 35 -0.598544 7 H s 30 0.535188 6 C s + 37 -0.485009 8 H s 31 0.461518 6 C px + 45 -0.395218 10 C s 4 -0.353264 1 C py + + Vector 46 Occ=0.000000D+00 E= 1.171392D+00 + MO Center= -6.8D-01, 2.0D-01, -4.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824188 5 H s 8 0.726720 1 C py + 47 0.723512 10 C py 52 -0.666141 12 H s + 39 -0.643130 9 H s 38 0.625521 9 H s + 6 -0.594007 1 C s 46 0.499570 10 C px + 49 0.481523 11 H s 19 -0.453869 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.175458D+00 + MO Center= 2.7D-01, -3.4D-01, 2.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.655971 2 C px 30 -1.573129 6 C s + 31 1.462795 6 C px 17 -1.333899 2 C py + 18 1.286596 2 C pz 35 -0.863862 7 H s + 45 0.731593 10 C s 37 -0.721573 8 H s + 32 -0.706472 6 C py 33 0.683310 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.432785D+00 + MO Center= 4.8D-01, -3.1D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.337570 6 C s 26 -1.260299 6 C s + 11 -0.920570 2 C s 15 0.912544 2 C s + 16 -0.776652 2 C px 35 -0.650436 7 H s + 37 -0.590028 8 H s 41 -0.542795 10 C s + 2 -0.535025 1 C s 6 0.512752 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.527911D+00 + MO Center= 6.4D-01, -4.2D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.206815 2 C py 16 2.296210 2 C px + 32 -2.241979 6 C py 45 -1.616971 10 C s + 31 -1.530603 6 C px 18 -1.400225 2 C pz + 6 1.338929 1 C s 33 1.008566 6 C pz + 7 0.896285 1 C px 35 -0.799835 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.757536D+00 + MO Center= 4.1D-01, -2.7D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.756640 6 C s 6 -2.138478 1 C s + 45 -1.869147 10 C s 16 -1.799023 2 C px + 15 -1.780899 2 C s 26 -1.298525 6 C s + 2 0.976080 1 C s 41 0.954973 10 C s + 31 -0.921739 6 C px 11 0.717135 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910269D+00 + MO Center= 6.3D-02, -8.5D-02, 3.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.118762 2 C s 45 -2.832439 10 C s + 6 -2.636548 1 C s 30 -2.327832 6 C s + 11 -1.634854 2 C s 41 0.984662 10 C s + 2 0.903446 1 C s 31 0.671768 6 C px + 7 -0.594316 1 C px 24 0.527150 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.053000D+00 + MO Center= -5.3D-01, 1.5D-01, -2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -4.264679 10 C s 6 4.239658 1 C s + 17 2.346883 2 C py 16 1.635202 2 C px + 2 -1.506566 1 C s 41 1.499239 10 C s + 18 -1.000169 2 C pz 32 -0.852934 6 C py + 47 0.812611 10 C py 7 0.754264 1 C px center of mass -------------- - x = -0.01111006 y = 0.07627434 z = 0.05769783 + x = 0.15605258 y = -0.23212917 z = 0.09214467 moments of inertia (a.u.) ------------------ - 194.673080063786 -15.425701321673 -6.023256802691 - -15.425701321673 220.457415133761 42.664356710561 - -6.023256802691 42.664356710561 364.868879531256 + 208.418254111369 -24.391667236403 -22.605751537370 + -24.391667236403 246.221723591725 75.103260774074 + -22.605751537370 75.103260774074 336.749244054027 Multipole analysis of the density --------------------------------- @@ -57197,19 +93845,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.247320 0.514371 0.514371 -1.276061 - 1 0 1 0 0.016915 -1.240131 -1.240131 2.497177 - 1 0 0 1 -0.012777 -0.698165 -0.698165 1.383552 + 1 1 0 0 -0.186290 -2.014261 -2.014261 3.842231 + 1 0 1 0 0.063393 3.503971 3.503971 -6.944548 + 1 0 0 1 -0.093701 -1.219466 -1.219466 2.345232 - 2 2 0 0 -19.404634 -72.903159 -72.903159 126.401684 - 2 1 1 0 0.577083 -5.287478 -5.287478 11.152039 - 2 1 0 1 -0.338840 -1.700150 -1.700150 3.061459 - 2 0 2 0 -19.681113 -64.724226 -64.724226 109.767340 - 2 0 1 1 0.411102 13.075410 13.075410 -25.739717 - 2 0 0 2 -21.156176 -20.530186 -20.530186 19.904195 + 2 2 0 0 -18.997624 -70.491256 -70.491256 121.984888 + 2 1 1 0 0.409930 -7.574608 -7.574608 15.559145 + 2 1 0 1 0.145919 -6.858596 -6.858596 13.863112 + 2 0 2 0 -19.399978 -59.689794 -59.689794 99.979610 + 2 0 1 1 -0.667578 23.563151 23.563151 -47.793880 + 2 0 0 2 -20.335762 -30.687703 -30.687703 41.039644 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -57230,27 +93939,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.429524 -1.277188 0.265961 -0.001730 0.003249 -0.006161 - 2 C 0.116304 0.037369 0.255515 -0.006571 0.015648 -0.032567 - 3 H -3.036372 -1.798950 -1.654232 -0.002898 -0.001991 -0.000785 - 4 H -3.916111 -0.078856 1.061336 -0.000910 -0.000656 -0.002179 - 5 H -2.269576 -2.996490 1.374265 0.003513 0.005926 -0.002588 - 6 C 2.343149 -1.121797 0.495741 -0.000857 0.001236 -0.024534 - 7 H 2.444886 -2.926009 1.389065 -0.005460 0.016956 0.005309 - 8 H 4.056084 -0.014391 0.261149 -0.002657 0.004509 -0.002470 - 9 H 0.369371 1.028231 -2.569582 0.028406 -0.087052 -0.002272 - 10 C 0.081473 2.657166 -0.708080 -0.008848 0.022754 0.033528 - 11 H -1.464911 3.841556 0.147784 -0.002746 0.013823 0.032949 - 12 H 1.872150 3.668789 -0.481059 0.000757 0.005597 0.001770 + 1 C -2.250787 -1.561429 0.354529 -0.010907 -0.003979 0.001423 + 2 C 0.309351 -0.290751 0.195578 0.001293 0.006198 -0.004414 + 3 H -2.980266 -2.015293 -1.496088 0.002093 0.001690 0.013090 + 4 H -3.605433 -0.332169 1.228976 0.011038 -0.011210 -0.008235 + 5 H -2.160341 -3.276817 1.422653 -0.001624 0.014048 -0.009367 + 6 C 2.396308 -1.283957 1.157548 -0.005562 -0.002412 -0.002283 + 7 H 2.346511 -3.021318 2.179735 -0.001921 0.012553 -0.006206 + 8 H 4.213769 -0.353550 0.978215 -0.000531 -0.000210 -0.000537 + 9 H -0.197294 1.673199 -3.090990 0.010043 -0.002170 0.033875 + 10 C 0.364275 2.125752 -1.236924 -0.014071 -0.004533 -0.014379 + 11 H -0.934895 3.463588 -0.430219 0.010865 -0.010889 -0.003285 + 12 H 2.245305 2.980124 -1.271438 -0.000714 0.000913 0.000317 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 7 energy= -156.276057 + string: finished bead 7 energy= -156.368427 string: running bead 8 NWChem DFT Module @@ -57260,6 +93969,16 @@ string: finished bead 7 energy= -156.276057 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -57276,9 +93995,9 @@ string: finished bead 7 energy= -156.276057 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -57307,7 +94026,7 @@ string: finished bead 7 energy= -156.276057 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -57319,313 +94038,573 @@ string: finished bead 7 energy= -156.276057 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 398.8 - Time prior to 1st pass: 398.8 + Time after variat. SCF: 68.5 + Time prior to 1st pass: 68.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.936D+05 #integrals = 8.858D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3145073274 -2.77D+02 6.53D-03 9.23D-02 399.4 - d= 0,ls=0.0,diis 2 -156.3389314945 -2.44D-02 1.24D-03 1.16D-03 399.7 - d= 0,ls=0.0,diis 3 -156.3391562714 -2.25D-04 5.53D-04 9.75D-04 400.0 - d= 0,ls=0.0,diis 4 -156.3392774162 -1.21D-04 1.64D-04 9.11D-05 400.3 - d= 0,ls=0.0,diis 5 -156.3392894608 -1.20D-05 4.38D-05 6.94D-06 400.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3392903360 -8.75D-07 1.28D-05 4.29D-07 400.9 - d= 0,ls=0.0,diis 7 -156.3392903994 -6.34D-08 2.45D-06 4.06D-09 401.2 + d= 0,ls=0.0,diis 1 -156.3355458592 -2.77D+02 9.06D-03 1.72D-01 68.5 + d= 0,ls=0.0,diis 2 -156.3696009845 -3.41D-02 2.38D-03 5.74D-03 68.6 + d= 0,ls=0.0,diis 3 -156.3697582200 -1.57D-04 1.19D-03 6.33D-03 68.6 + d= 0,ls=0.0,diis 4 -156.3705455925 -7.87D-04 2.77D-04 2.16D-04 68.6 + d= 0,ls=0.0,diis 5 -156.3705675569 -2.20D-05 1.02D-04 5.26D-05 68.7 + d= 0,ls=0.0,diis 6 -156.3705745455 -6.99D-06 1.56D-05 2.95D-07 68.7 + d= 0,ls=0.0,diis 7 -156.3705745980 -5.26D-08 3.69D-06 3.04D-08 68.8 - Total DFT energy = -156.339290399371 - One electron energy = -447.375533178789 - Coulomb energy = 194.960476308289 - Exchange-Corr. energy = -24.603827437905 - Nuclear repulsion energy = 120.679593909034 + Total DFT energy = -156.370574598050 + One electron energy = -446.702101933072 + Coulomb energy = 194.648226703156 + Exchange-Corr. energy = -24.649205128983 + Nuclear repulsion energy = 120.332505760849 - Numeric. integr. density = 31.999974260561 + Numeric. integr. density = 32.000019468221 - Total iterative time = 2.4s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009280D+01 - MO Center= 1.2D+00, -5.7D-01, 3.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012605D+01 + MO Center= 1.6D-01, -1.6D-01, 9.7D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985354 6 C s + 10 0.985612 2 C s 11 0.110157 2 C s + 15 -0.096246 2 C s 30 0.033979 6 C s - Vector 5 Occ=2.000000D+00 E=-8.167877D-01 - MO Center= 3.9D-02, 1.2D-01, -1.1D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.010791D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 8.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.348689 2 C s 45 0.254355 10 C s - 6 0.206677 1 C s 30 0.177886 6 C s - 11 0.167629 2 C s 10 -0.164001 2 C s + 1 0.982180 1 C s 2 0.112540 1 C s + 6 -0.096289 1 C s 40 -0.088366 10 C s - Vector 6 Occ=2.000000D+00 E=-6.943512D-01 - MO Center= -7.7D-01, -1.5D-01, 8.5D-03, r^2= 2.5D+00 + Vector 3 Occ=2.000000D+00 E=-1.010506D+01 + MO Center= 1.8D-01, 1.1D+00, -6.6D-01, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548808 1 C s 45 -0.333768 10 C s - 1 -0.178996 1 C s 2 0.169126 1 C s + 40 0.981963 10 C s 41 0.112342 10 C s + 45 -0.096020 10 C s 1 0.087109 1 C s - Vector 7 Occ=2.000000D+00 E=-6.761655D-01 - MO Center= 5.2D-01, 1.4D-01, 5.0D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.009743D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.415510 6 C s 45 -0.392616 10 C s - 26 0.171690 6 C s 25 -0.164590 6 C s + 25 0.984933 6 C s 26 0.106584 6 C s + 30 -0.081913 6 C s 15 0.025827 2 C s - Vector 8 Occ=2.000000D+00 E=-5.164368D-01 - MO Center= 2.9D-01, 5.9D-02, 9.6D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.076083D-01 + MO Center= 1.1D-01, -9.8D-02, 3.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475355 2 C s 30 -0.269082 6 C s - 45 -0.233224 10 C s 6 -0.186991 1 C s - 27 -0.179843 6 C px 43 -0.169587 10 C py - 3 0.151568 1 C px + 15 0.329031 2 C s 45 0.252400 10 C s + 6 0.234032 1 C s 30 0.192282 6 C s + 11 0.170796 2 C s 10 -0.161646 2 C s + 26 0.111194 6 C s 40 -0.105058 10 C s + 41 0.103972 10 C s 25 -0.100661 6 C s - Vector 9 Occ=2.000000D+00 E=-4.610111D-01 - MO Center= -7.4D-02, 4.3D-01, -1.2D-01, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.954978D-01 + MO Center= -5.1D-01, 4.5D-02, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.187623 10 C py 49 0.161540 11 H s + 6 0.476620 1 C s 45 -0.447098 10 C s + 1 -0.156876 1 C s 2 0.148305 1 C s + 40 0.146552 10 C s 41 -0.138176 10 C s + 13 -0.109979 2 C py 23 0.098332 5 H s + 21 0.090235 4 H s 19 0.089380 3 H s - Vector 10 Occ=2.000000D+00 E=-4.451258D-01 - MO Center= 1.9D-01, -6.7D-02, 1.3D-01, r^2= 3.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.814171D-01 + MO Center= 4.0D-01, -2.5D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.209848 2 C px 4 0.203482 1 C py - 42 -0.192186 10 C px 27 0.184673 6 C px - 30 0.165357 6 C s 16 -0.154039 2 C px + 30 0.415136 6 C s 45 -0.299351 10 C s + 6 -0.274262 1 C s 26 0.174035 6 C s + 25 -0.165248 6 C s 12 0.160239 2 C px + 15 0.099538 2 C s 34 0.097772 7 H s + 40 0.097819 10 C s 41 -0.093957 10 C s - Vector 11 Occ=2.000000D+00 E=-4.377417D-01 - MO Center= -3.1D-02, -3.8D-02, -6.4D-04, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-5.216542D-01 + MO Center= 4.6D-01, -2.7D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.213758 6 C py 44 0.194449 10 C pz + 15 0.465415 2 C s 30 -0.283471 6 C s + 45 -0.193759 10 C s 27 -0.174838 6 C px + 6 -0.173869 1 C s 43 -0.144116 10 C py + 3 0.141444 1 C px 11 0.139134 2 C s + 10 -0.134747 2 C s 34 -0.126852 7 H s - Vector 12 Occ=2.000000D+00 E=-3.930774D-01 - MO Center= -1.0D+00, -1.7D-01, -2.0D-01, r^2= 2.7D+00 + Vector 9 Occ=2.000000D+00 E=-4.546197D-01 + MO Center= 4.4D-01, -2.7D-01, 2.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.324996 1 C pz 9 0.259119 1 C pz - 19 -0.216914 3 H s 20 -0.202225 3 H s - 44 -0.153125 10 C pz + 28 0.223990 6 C py 3 -0.176057 1 C px + 34 -0.155918 7 H s 13 0.148648 2 C py + 12 0.142071 2 C px 32 0.141445 6 C py + 42 0.141176 10 C px 36 0.127470 8 H s + 35 -0.122311 7 H s 27 0.115255 6 C px - Vector 13 Occ=2.000000D+00 E=-3.725029D-01 - MO Center= -3.1D-01, -3.9D-01, 2.5D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.456532D-01 + MO Center= 1.7D-01, -1.8D-01, 9.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.213426 6 C px 4 -0.210181 1 C py - 3 0.206844 1 C px 8 -0.172254 1 C py - 23 0.172559 5 H s 21 -0.170688 4 H s - 22 -0.168792 4 H s 7 0.159636 1 C px - 36 0.159361 8 H s 37 0.158909 8 H s + 27 0.199456 6 C px 4 0.194295 1 C py + 42 -0.171828 10 C px 12 -0.170408 2 C px + 23 -0.154558 5 H s 51 -0.145494 12 H s + 8 0.138512 1 C py 43 -0.137318 10 C py + 30 0.132027 6 C s 46 -0.127355 10 C px - Vector 14 Occ=2.000000D+00 E=-3.511923D-01 - MO Center= -7.3D-02, 6.9D-01, -1.1D-01, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.362082D-01 + MO Center= -4.9D-01, 3.0D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.269005 10 C px 12 -0.238468 2 C px - 46 0.220434 10 C px 52 0.218177 12 H s - 51 0.200964 12 H s 3 0.197140 1 C px - 7 0.153785 1 C px + 44 0.229865 10 C pz 5 0.187958 1 C pz + 48 0.164883 10 C pz 38 -0.152128 9 H s + 49 0.145757 11 H s 4 0.135522 1 C py + 9 0.136035 1 C pz 39 -0.133347 9 H s + 43 0.133976 10 C py 21 0.129037 4 H s - Vector 15 Occ=2.000000D+00 E=-3.249796D-01 - MO Center= 1.9D-01, 2.6D-01, -3.0D-02, r^2= 3.0D+00 + Vector 12 Occ=2.000000D+00 E=-3.894752D-01 + MO Center= -8.3D-01, 1.1D-01, -3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.294038 2 C py 43 -0.221167 10 C py - 17 0.213180 2 C py 44 0.201903 10 C pz - 35 0.170949 7 H s 48 0.166250 10 C pz - 28 -0.164438 6 C py 47 -0.165226 10 C py + 5 0.262629 1 C pz 44 -0.221118 10 C pz + 9 0.207591 1 C pz 19 -0.177088 3 H s + 48 -0.174064 10 C pz 21 0.166584 4 H s + 20 -0.159137 3 H s 38 0.156046 9 H s + 49 -0.149503 11 H s 22 0.148372 4 H s - Vector 16 Occ=2.000000D+00 E=-2.329156D-01 - MO Center= 5.6D-01, -1.9D-01, 1.0D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.713398D-01 + MO Center= -2.3D-01, -4.6D-01, 2.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.353192 6 C pz 18 0.324099 2 C pz - 29 0.323651 6 C pz 14 0.299676 2 C pz - 39 0.151159 9 H s + 4 0.214604 1 C py 23 -0.200695 5 H s + 24 -0.186110 5 H s 42 0.176150 10 C px + 8 0.171895 1 C py 27 -0.170137 6 C px + 5 -0.148518 1 C pz 3 -0.138362 1 C px + 36 -0.135543 8 H s 46 0.135792 10 C px - Vector 17 Occ=0.000000D+00 E= 3.705406D-02 - MO Center= 4.0D-01, -2.5D-01, 1.1D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.635514D-01 + MO Center= 2.0D-01, 3.6D-01, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.622984 2 C pz 33 -0.588192 6 C pz - 20 0.423265 3 H s 14 0.363264 2 C pz - 39 0.326984 9 H s 29 -0.298475 6 C pz - 32 -0.225896 6 C py 6 -0.167983 1 C s - 9 0.164976 1 C pz 17 0.163682 2 C py + 42 -0.250904 10 C px 12 0.229434 2 C px + 46 -0.210430 10 C px 3 -0.175835 1 C px + 27 -0.167265 6 C px 51 -0.159960 12 H s + 52 -0.153481 12 H s 16 0.144834 2 C px + 28 0.137230 6 C py 7 -0.135478 1 C px - Vector 18 Occ=0.000000D+00 E= 1.059183D-01 - MO Center= -4.1D-01, 7.0D-01, -4.3D-01, r^2= 4.8D+00 + Vector 15 Occ=2.000000D+00 E=-3.355467D-01 + MO Center= 3.2D-01, -2.3D-01, 1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.265974 10 C s 6 0.942889 1 C s - 39 -0.921031 9 H s 50 -0.748443 11 H s - 22 -0.626970 4 H s 20 -0.529296 3 H s - 30 0.462155 6 C s 7 -0.399005 1 C px - 52 -0.393275 12 H s 37 -0.386240 8 H s + 13 0.235984 2 C py 43 -0.220352 10 C py + 3 -0.199326 1 C px 47 -0.170274 10 C py + 17 0.159809 2 C py 35 0.158663 7 H s + 37 -0.154914 8 H s 7 -0.153836 1 C px + 28 -0.151324 6 C py 4 -0.148593 1 C py - Vector 19 Occ=0.000000D+00 E= 1.445093D-01 - MO Center= 2.2D-01, 2.5D-01, -3.8D-03, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.414573D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.966677 5 H s 52 0.934623 12 H s - 6 -0.803739 1 C s 46 -0.717030 10 C px - 37 0.666074 8 H s 39 -0.600809 9 H s - 30 -0.553289 6 C s 31 -0.481868 6 C px - 50 -0.471245 11 H s 8 0.432838 1 C py + 33 0.322892 6 C pz 29 0.298142 6 C pz + 18 0.269774 2 C pz 14 0.267056 2 C pz + 32 0.189989 6 C py 28 0.176644 6 C py + 17 0.149907 2 C py 13 0.148600 2 C py + 39 0.127122 9 H s 50 -0.124310 11 H s - Vector 20 Occ=0.000000D+00 E= 1.693788D-01 - MO Center= 4.4D-01, -3.7D-01, 3.1D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.955260D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.023011 7 H s 37 -0.870009 8 H s - 24 0.842542 5 H s 32 0.735823 6 C py - 8 0.671007 1 C py 52 -0.551796 12 H s - 50 0.480120 11 H s 46 0.422692 10 C px - 48 -0.362609 10 C pz 33 -0.335866 6 C pz + 33 -0.550067 6 C pz 18 0.540108 2 C pz + 32 -0.327608 6 C py 14 0.324095 2 C pz + 17 0.309093 2 C py 29 -0.290859 6 C pz + 20 0.282047 3 H s 39 0.251712 9 H s + 50 -0.251761 11 H s 22 -0.249266 4 H s - Vector 21 Occ=0.000000D+00 E= 1.769180D-01 - MO Center= -1.0D+00, 3.8D-01, -1.1D-01, r^2= 4.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.231756D-01 + MO Center= -1.4D-01, 1.4D-02, -8.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.417551 4 H s 6 -1.264861 1 C s - 45 1.011856 10 C s 39 -0.974959 9 H s - 52 -0.635802 12 H s 7 0.527886 1 C px - 8 -0.526859 1 C py 48 -0.516084 10 C pz - 20 0.400730 3 H s 46 0.396638 10 C px + 6 1.282386 1 C s 45 1.233858 10 C s + 52 -0.730648 12 H s 24 -0.709741 5 H s + 30 0.672249 6 C s 20 -0.635791 3 H s + 22 -0.631415 4 H s 39 -0.608527 9 H s + 50 -0.608740 11 H s 37 -0.567090 8 H s - Vector 22 Occ=0.000000D+00 E= 1.822189D-01 - MO Center= -5.5D-01, 8.4D-02, -2.7D-01, r^2= 5.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.611894D-01 + MO Center= -1.2D-01, 2.9D-01, -2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.349656 1 C s 20 -1.145373 3 H s - 50 1.041559 11 H s 30 -0.704275 6 C s - 37 0.612926 8 H s 24 -0.573315 5 H s - 47 -0.559754 10 C py 48 -0.540527 10 C pz - 45 -0.523980 10 C s 9 -0.506219 1 C pz + 52 -0.899518 12 H s 46 0.860432 10 C px + 50 0.720809 11 H s 20 0.684385 3 H s + 22 0.684788 4 H s 39 0.664893 9 H s + 24 -0.626501 5 H s 37 -0.579714 8 H s + 7 0.509034 1 C px 31 0.443101 6 C px - Vector 23 Occ=0.000000D+00 E= 2.018560D-01 - MO Center= 8.6D-01, 2.0D-01, 2.5D-01, r^2= 5.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.705471D-01 + MO Center= 4.9D-01, -6.8D-01, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.652959 6 C s 45 -1.230399 10 C s - 35 -1.021326 7 H s 37 -0.962575 8 H s - 52 0.919287 12 H s 50 0.644116 11 H s - 48 -0.479829 10 C pz 17 0.434265 2 C py - 6 -0.427049 1 C s 22 0.382713 4 H s + 35 1.049604 7 H s 37 -0.914688 8 H s + 24 0.774746 5 H s 32 0.694541 6 C py + 8 0.643340 1 C py 52 -0.425496 12 H s + 6 0.400875 1 C s 22 -0.390834 4 H s + 31 0.385171 6 C px 20 -0.363375 3 H s - Vector 24 Occ=0.000000D+00 E= 2.106340D-01 - MO Center= -1.1D+00, -6.0D-02, -3.2D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.893381D-01 + MO Center= -6.0D-01, 3.1D-01, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.286520 3 H s 9 1.141312 1 C pz - 22 -0.787659 4 H s 50 0.761076 11 H s - 39 -0.739338 9 H s 24 -0.643873 5 H s - 48 -0.619761 10 C pz 45 -0.525984 10 C s - 15 0.501206 2 C s 52 0.377418 12 H s + 45 -1.812696 10 C s 6 1.686270 1 C s + 50 0.937276 11 H s 24 -0.781142 5 H s + 39 0.774157 9 H s 52 0.776011 12 H s + 20 -0.770171 3 H s 22 -0.731828 4 H s + 47 -0.322303 10 C py 17 0.294677 2 C py - Vector 25 Occ=0.000000D+00 E= 2.360074D-01 - MO Center= 3.0D-02, -1.9D-01, 3.0D-01, r^2= 6.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.979367D-01 + MO Center= 1.0D+00, -5.4D-01, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.058356 5 H s 35 -0.976200 7 H s - 52 -0.833920 12 H s 46 0.779853 10 C px - 22 -0.735721 4 H s 8 0.726721 1 C py - 45 0.713811 10 C s 50 0.693295 11 H s - 37 0.605934 8 H s 7 -0.566799 1 C px + 30 1.785375 6 C s 37 -1.083585 8 H s + 35 -1.033174 7 H s 6 -0.904582 1 C s + 45 -0.734441 10 C s 52 0.702322 12 H s + 24 0.686151 5 H s 20 0.408397 3 H s + 16 -0.350302 2 C px 46 -0.340922 10 C px - Vector 26 Occ=0.000000D+00 E= 2.605649D-01 - MO Center= -4.3D-01, 6.2D-02, -4.0D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.019332D-01 + MO Center= -9.0D-01, 5.7D-02, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.870825 2 C s 6 -1.163365 1 C s - 7 -1.049836 1 C px 47 1.047093 10 C py - 45 -1.023561 10 C s 30 -0.712144 6 C s - 16 -0.696012 2 C px 8 -0.562815 1 C py - 52 -0.373282 12 H s 31 0.368797 6 C px + 22 1.137055 4 H s 20 -0.952451 3 H s + 9 -0.928321 1 C pz 39 -0.877131 9 H s + 48 -0.753493 10 C pz 50 0.755901 11 H s + 8 -0.506336 1 C py 30 0.508409 6 C s + 47 -0.421518 10 C py 18 0.413766 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.417032D-01 - MO Center= 2.8D-01, 1.1D-01, 1.6D-02, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.129264D-01 + MO Center= -7.8D-01, 5.0D-01, -6.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.866051 2 C py 32 -1.369817 6 C py - 45 -1.354657 10 C s 16 1.318554 2 C px - 47 1.278024 10 C py 7 1.206932 1 C px - 37 1.196484 8 H s 6 1.115975 1 C s - 35 -1.075630 7 H s 18 -0.535772 2 C pz + 39 1.217436 9 H s 50 -1.077211 11 H s + 20 -0.947486 3 H s 48 0.944015 10 C pz + 22 0.873150 4 H s 9 -0.719782 1 C pz + 47 0.521863 10 C py 8 -0.403430 1 C py + 44 0.228818 10 C pz 7 0.216942 1 C px - Vector 28 Occ=0.000000D+00 E= 4.228811D-01 - MO Center= 1.0D+00, -4.4D-01, 2.5D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.403948D-01 + MO Center= 1.5D-01, -2.9D-01, 1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.974082 6 C s 16 2.707657 2 C px - 31 2.525120 6 C px 15 2.349724 2 C s - 17 -1.399034 2 C py 32 -1.207416 6 C py - 8 0.891606 1 C py 46 -0.762751 10 C px - 52 0.621147 12 H s 24 0.529326 5 H s + 24 1.115892 5 H s 52 -1.003249 12 H s + 46 0.868435 10 C px 35 -0.826897 7 H s + 37 0.701358 8 H s 8 0.600635 1 C py + 7 -0.583280 1 C px 22 -0.540274 4 H s + 39 0.526541 9 H s 50 0.518708 11 H s - Vector 29 Occ=0.000000D+00 E= 6.501735D-01 - MO Center= -6.0D-01, 3.2D-01, -1.3D-01, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.556237D-01 + MO Center= -2.3D-01, 3.7D-03, -1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.622610 1 C py 47 -0.516478 10 C py - 46 -0.498838 10 C px 4 -0.495880 1 C py - 42 0.437715 10 C px 15 -0.359858 2 C s - 23 0.359673 5 H s 51 0.338503 12 H s - 43 0.305983 10 C py 27 -0.301761 6 C px + 15 2.919479 2 C s 45 -1.189824 10 C s + 6 -1.032269 1 C s 47 0.994579 10 C py + 7 -0.916296 1 C px 30 -0.757946 6 C s + 8 -0.630295 1 C py 16 -0.590575 2 C px + 48 -0.456478 10 C pz 31 0.350922 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.486935D-01 + MO Center= 2.6D-01, -1.2D-01, 8.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.861612 2 C py 16 1.325519 2 C px + 7 1.302790 1 C px 45 -1.231679 10 C s + 32 -1.197856 6 C py 47 1.182819 10 C py + 35 -1.123899 7 H s 37 1.115856 8 H s + 6 1.084657 1 C s 18 -0.811597 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.391094D-01 + MO Center= 1.1D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.920223 6 C s 16 -2.578603 2 C px + 31 -2.443388 6 C px 15 -2.355764 2 C s + 17 1.269818 2 C py 18 -1.260122 2 C pz + 32 1.135166 6 C py 33 -1.138736 6 C pz + 8 -0.853557 1 C py 46 0.842866 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.458944D-01 + MO Center= -4.2D-01, 6.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.604009 10 C px 8 0.597645 1 C py + 4 -0.457074 1 C py 42 0.453865 10 C px + 23 0.378516 5 H s 9 -0.364466 1 C pz + 51 0.351520 12 H s 15 -0.314394 2 C s + 47 -0.309048 10 C py 27 -0.287725 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.899835D-01 + MO Center= -1.2D-01, -2.5D-01, 7.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.948840 1 C px 3 -0.607801 1 C px + 32 -0.589361 6 C py 48 -0.455804 10 C pz + 47 0.451632 10 C py 46 -0.441226 10 C px + 31 -0.415541 6 C px 16 0.404108 2 C px + 43 -0.341617 10 C py 34 -0.312818 7 H s + + Vector 31 Occ=0.000000D+00 E= 6.992831D-01 + MO Center= 3.5D-01, -2.2D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.554873 1 C pz 29 -0.557637 6 C pz + 33 0.522157 6 C pz 48 0.476634 10 C pz + 47 0.473808 10 C py 14 -0.459193 2 C pz + 5 -0.276103 1 C pz 8 0.274200 1 C py + 13 -0.263676 2 C py 28 -0.261453 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.162606D-01 + MO Center= -2.6D-02, 1.3D-01, -1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.902681 2 C px 47 -0.828995 10 C py + 7 0.737681 1 C px 15 -0.627451 2 C s + 8 0.577716 1 C py 43 0.572608 10 C py + 30 -0.538018 6 C s 3 -0.524803 1 C px + 48 0.517753 10 C pz 18 0.424409 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.560349D-01 + MO Center= -3.5D-01, 9.5D-02, -1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.900899 10 C pz 9 0.822651 1 C pz + 47 -0.569714 10 C py 8 0.545828 1 C py + 44 0.516839 10 C pz 5 -0.485064 1 C pz + 19 0.338937 3 H s 21 -0.336109 4 H s + 38 -0.336682 9 H s 49 0.306661 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.174259D-01 + MO Center= 7.4D-01, -3.8D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.819634 6 C pz 29 -0.714969 6 C pz + 32 0.509886 6 C py 28 -0.447175 6 C py + 14 0.388681 2 C pz 17 -0.378900 2 C py + 18 -0.376448 2 C pz 48 -0.308408 10 C pz + 13 0.261736 2 C py 49 0.254188 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.513858D-01 + MO Center= 1.2D+00, -6.3D-01, 6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.818049 6 C s 34 -0.629649 7 H s + 36 -0.617420 8 H s 31 0.528039 6 C px + 27 -0.483392 6 C px 46 0.440606 10 C px + 33 0.364570 6 C pz 7 0.347563 1 C px + 32 -0.333071 6 C py 12 -0.308040 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.518533D-01 + MO Center= 3.1D-02, 4.4D-02, -5.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.955759 2 C py 16 0.872656 2 C px + 47 0.765230 10 C py 7 0.741040 1 C px + 13 -0.578353 2 C py 8 0.541066 1 C py + 48 -0.491206 10 C pz 12 -0.485287 2 C px + 51 -0.421040 12 H s 23 0.365365 5 H s + + Vector 37 Occ=0.000000D+00 E= 8.951612D-01 + MO Center= -9.1D-02, -1.5D-01, 5.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.676383 2 C px 30 -1.417544 6 C s + 18 1.282442 2 C pz 46 -1.099866 10 C px + 17 -0.928047 2 C py 45 0.927509 10 C s + 9 -0.824082 1 C pz 6 0.782138 1 C s + 7 -0.608703 1 C px 8 0.609135 1 C py + + Vector 38 Occ=0.000000D+00 E= 9.273604D-01 + MO Center= -1.2D-01, -8.9D-02, -4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.109153 2 C pz 48 1.112083 10 C pz + 9 1.095208 1 C pz 8 0.950754 1 C py + 17 -0.921380 2 C py 47 0.737111 10 C py + 16 0.699982 2 C px 22 -0.589488 4 H s + 50 -0.576882 11 H s 14 0.553154 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.932369D-01 + MO Center= -6.4D-01, -4.1D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.832536 2 C px 30 -0.801002 6 C s + 17 -0.718748 2 C py 18 0.693129 2 C pz + 8 0.638378 1 C py 19 0.542334 3 H s + 31 0.530041 6 C px 9 -0.522589 1 C pz + 20 -0.522442 3 H s 21 0.520970 4 H s + + Vector 40 Occ=0.000000D+00 E= 1.000886D+00 + MO Center= 2.1D-01, 9.6D-02, -4.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.475820 10 C px 17 -1.005358 2 C py + 16 -0.973306 2 C px 52 -0.848780 12 H s + 8 0.825431 1 C py 6 -0.809823 1 C s + 35 0.722432 7 H s 45 0.702647 10 C s + 42 -0.690194 10 C px 24 0.674997 5 H s + + Vector 41 Occ=0.000000D+00 E= 1.054355D+00 + MO Center= -5.8D-01, -7.5D-02, -2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.899512 3 H s 50 -0.669360 11 H s + 19 -0.637682 3 H s 37 -0.605132 8 H s + 18 0.574536 2 C pz 35 0.544323 7 H s + 22 -0.531674 4 H s 31 0.532265 6 C px + 33 -0.529579 6 C pz 21 0.491766 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.060160D+00 + MO Center= 6.0D-01, -4.3D-01, 3.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.433125 6 C py 37 -1.247500 8 H s + 35 1.171447 7 H s 31 1.006502 6 C px + 46 -0.820891 10 C px 28 -0.691105 6 C py + 22 0.686680 4 H s 8 -0.646143 1 C py + 27 -0.495165 6 C px 33 -0.477579 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.087502D+00 + MO Center= -1.0D-01, 1.5D-01, 2.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.771916 12 H s 23 0.727011 5 H s + 52 0.689751 12 H s 24 -0.603319 5 H s + 22 0.480496 4 H s 17 -0.471824 2 C py + 32 -0.447327 6 C py 49 0.444876 11 H s + 50 -0.437680 11 H s 21 -0.424975 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.095076D+00 + MO Center= -7.0D-01, 5.6D-01, -6.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.120871 9 H s 50 -0.964334 11 H s + 20 -0.872592 3 H s 22 0.796126 4 H s + 38 -0.712471 9 H s 48 0.591746 10 C pz + 49 0.561177 11 H s 9 -0.528738 1 C pz + 19 0.500996 3 H s 44 -0.499496 10 C pz + + Vector 45 Occ=0.000000D+00 E= 1.117083D+00 + MO Center= 1.6D-01, -2.4D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.967640 5 H s 52 0.913941 12 H s + 23 -0.797537 5 H s 51 -0.755585 12 H s + 35 -0.601802 7 H s 37 -0.527122 8 H s + 31 0.512596 6 C px 30 0.495028 6 C s + 45 -0.382328 10 C s 27 -0.358827 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.164433D+00 + MO Center= -7.5D-01, 1.2D-01, -3.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.850742 5 H s 8 0.804054 1 C py + 52 -0.676929 12 H s 47 0.661428 10 C py + 39 -0.569104 9 H s 38 0.558948 9 H s + 45 0.531136 10 C s 6 -0.524695 1 C s + 21 -0.496131 4 H s 7 0.490083 1 C px + + Vector 47 Occ=0.000000D+00 E= 1.173883D+00 + MO Center= 3.1D-01, -2.4D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.668477 2 C px 30 -1.590830 6 C s + 31 1.436921 6 C px 17 -1.339528 2 C py + 18 1.317653 2 C pz 35 -0.822378 7 H s + 37 -0.733877 8 H s 32 -0.707575 6 C py + 33 0.694056 6 C pz 6 0.672185 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.430179D+00 + MO Center= 4.8D-01, -3.0D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.321986 6 C s 26 -1.256436 6 C s + 11 -0.922596 2 C s 15 0.909610 2 C s + 16 -0.776112 2 C px 35 -0.640077 7 H s + 37 -0.593718 8 H s 41 -0.544240 10 C s + 2 -0.536563 1 C s 6 0.514673 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.525575D+00 + MO Center= 6.4D-01, -4.1D-01, 3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.187714 2 C py 16 2.259325 2 C px + 32 -2.223474 6 C py 45 -1.551140 10 C s + 31 -1.527726 6 C px 18 -1.397664 2 C pz + 6 1.351875 1 C s 33 0.994889 6 C pz + 7 0.891463 1 C px 35 -0.782096 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.753847D+00 + MO Center= 4.2D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.764525 6 C s 6 -2.065823 1 C s + 45 -1.879295 10 C s 15 -1.801543 2 C s + 16 -1.757580 2 C px 26 -1.304947 6 C s + 2 0.964411 1 C s 41 0.949377 10 C s + 31 -0.943639 6 C px 18 -0.738705 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911723D+00 + MO Center= 4.5D-02, -9.5D-02, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.064911 2 C s 45 -2.780185 10 C s + 6 -2.685089 1 C s 30 -2.274314 6 C s + 11 -1.629823 2 C s 41 0.972143 10 C s + 2 0.930247 1 C s 31 0.645984 6 C px + 7 -0.604023 1 C px 24 0.523709 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.047843D+00 + MO Center= -5.2D-01, 1.6D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -4.234650 10 C s 6 4.178559 1 C s + 17 2.331101 2 C py 16 1.614544 2 C px + 2 -1.497259 1 C s 41 1.501894 10 C s + 18 -1.009240 2 C pz 32 -0.861078 6 C py + 47 0.792431 10 C py 7 0.749671 1 C px center of mass -------------- - x = -0.02395908 y = 0.09287901 z = 0.05708487 + x = 0.15524856 y = -0.23100393 z = 0.08740081 moments of inertia (a.u.) ------------------ - 198.252349462313 -16.069792088489 -10.117293078666 - -16.069792088489 222.832091780034 49.359209448998 - -10.117293078666 49.359209448998 362.176304612731 + 210.813574246724 -24.163451812666 -23.014549707600 + -24.163451812666 247.369065831914 76.323996344754 + -23.014549707600 76.323996344754 337.768589027480 Multipole analysis of the density --------------------------------- @@ -57634,19 +94613,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.182383 0.811809 0.811809 -1.806002 - 1 0 1 0 0.034660 -1.616065 -1.616065 3.266791 - 1 0 0 1 -0.067870 -0.655787 -0.655787 1.243703 + 1 1 0 0 -0.181225 -1.992867 -1.992867 3.804509 + 1 0 1 0 0.067878 3.475993 3.475993 -6.884107 + 1 0 0 1 -0.090100 -1.145680 -1.145680 2.201260 - 2 2 0 0 -19.209009 -72.196566 -72.196566 125.184122 - 2 1 1 0 0.429271 -5.458788 -5.458788 11.346848 - 2 1 0 1 -0.179076 -2.917017 -2.917017 5.654957 - 2 0 2 0 -19.443926 -64.859915 -64.859915 110.275903 - 2 0 1 1 0.038872 15.168671 15.168671 -30.298471 - 2 0 0 2 -20.805640 -21.676507 -21.676507 22.547373 + 2 2 0 0 -19.022632 -70.474866 -70.474866 121.927101 + 2 1 1 0 0.383381 -7.502663 -7.502663 15.388706 + 2 1 0 1 0.167841 -6.973738 -6.973738 14.115317 + 2 0 2 0 -19.403419 -60.078234 -60.078234 100.753049 + 2 0 1 1 -0.712904 23.932193 23.932193 -48.577290 + 2 0 0 2 -20.337053 -31.109210 -31.109210 41.881368 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -57667,27 +94707,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.417999 -1.286217 0.267001 -0.000891 0.002553 -0.005702 - 2 C 0.112932 0.042148 0.276614 -0.002860 0.005308 -0.014095 - 3 H -3.095836 -1.673022 -1.667019 -0.004300 -0.002426 -0.001482 - 4 H -3.870530 -0.136047 1.186488 0.000475 -0.000075 -0.002281 - 5 H -2.238326 -3.080094 1.249253 0.003439 0.005659 -0.002437 - 6 C 2.331038 -1.072562 0.595271 -0.002612 0.002225 -0.017375 - 7 H 2.439961 -2.932692 1.385895 -0.005483 0.012829 0.003111 - 8 H 4.054837 0.011316 0.347429 -0.002307 0.003478 -0.002429 - 9 H -0.010957 1.668296 -2.719196 0.018987 -0.051841 0.006965 - 10 C 0.054144 2.638261 -0.811845 -0.004938 0.008841 0.007675 - 11 H -1.417309 3.829534 0.117694 0.000844 0.008930 0.026607 - 12 H 1.851471 3.649713 -0.619086 -0.000355 0.004520 0.001446 + 1 C -2.248938 -1.565136 0.355213 -0.008233 -0.003034 0.001144 + 2 C 0.312017 -0.295264 0.182806 0.001010 0.004528 -0.002895 + 3 H -2.988820 -2.003364 -1.503456 0.001733 0.001263 0.010077 + 4 H -3.601057 -0.331935 1.253177 0.008320 -0.008515 -0.006354 + 5 H -2.151843 -3.295782 1.417586 -0.001330 0.010682 -0.007022 + 6 C 2.396065 -1.284511 1.166954 -0.004248 -0.001828 -0.001523 + 7 H 2.346660 -3.029935 2.192163 -0.001355 0.009345 -0.004747 + 8 H 4.215888 -0.356070 0.995390 -0.000345 -0.000231 -0.000326 + 9 H -0.237036 1.734320 -3.130787 0.007527 -0.001461 0.025119 + 10 C 0.358816 2.134890 -1.254543 -0.010705 -0.002840 -0.010587 + 11 H -0.932180 3.481189 -0.425222 0.008140 -0.008541 -0.003151 + 12 H 2.245137 2.977594 -1.300171 -0.000514 0.000633 0.000265 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 8 energy= -156.339290 + string: finished bead 8 energy= -156.370575 string: running bead 9 NWChem DFT Module @@ -57697,6 +94737,16 @@ string: finished bead 8 energy= -156.339290 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -57713,9 +94763,9 @@ string: finished bead 8 energy= -156.339290 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -57744,7 +94794,7 @@ string: finished bead 8 energy= -156.339290 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -57756,315 +94806,572 @@ string: finished bead 8 energy= -156.339290 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 401.9 - Time prior to 1st pass: 401.9 + Time after variat. SCF: 69.0 + Time prior to 1st pass: 69.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.923D+05 #integrals = 8.836D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3315846982 -2.76D+02 7.49D-03 1.28D-01 402.3 - d= 0,ls=0.0,diis 2 -156.3655482655 -3.40D-02 1.20D-03 1.22D-03 402.6 - d= 0,ls=0.0,diis 3 -156.3659352784 -3.87D-04 4.12D-04 3.71D-04 402.9 - d= 0,ls=0.0,diis 4 -156.3659722800 -3.70D-05 1.66D-04 1.13D-04 403.2 - d= 0,ls=0.0,diis 5 -156.3659870626 -1.48D-05 3.53D-05 6.22D-06 403.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3659878530 -7.90D-07 9.10D-06 2.74D-07 403.8 - d= 0,ls=0.0,diis 7 -156.3659878913 -3.83D-08 1.97D-06 2.53D-09 404.1 + d= 0,ls=0.0,diis 1 -156.3639048427 -2.76D+02 4.16D-03 3.92D-02 69.1 + d= 0,ls=0.0,diis 2 -156.3723038808 -8.40D-03 7.94D-04 6.03D-04 69.1 + d= 0,ls=0.0,diis 3 -156.3723688700 -6.50D-05 3.28D-04 5.35D-04 69.1 + d= 0,ls=0.0,diis 4 -156.3724352175 -6.63D-05 7.17D-05 7.66D-06 69.2 + d= 0,ls=0.0,diis 5 -156.3724354345 -2.17D-07 3.62D-05 6.93D-06 69.2 + d= 0,ls=0.0,diis 6 -156.3724363381 -9.04D-07 5.87D-06 6.43D-08 69.2 - Total DFT energy = -156.365987891329 - One electron energy = -446.221442216204 - Coulomb energy = 194.390025454405 - Exchange-Corr. energy = -24.608673306645 - Nuclear repulsion energy = 120.074102177116 + Total DFT energy = -156.372436338102 + One electron energy = -445.721555835146 + Coulomb energy = 194.144293113507 + Exchange-Corr. energy = -24.622389991619 + Nuclear repulsion energy = 119.827216375156 - Numeric. integr. density = 31.999997645897 + Numeric. integr. density = 32.000016691410 - Total iterative time = 2.2s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009738D+01 - MO Center= 1.2D+00, -5.5D-01, 3.5D-01, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012785D+01 + MO Center= 1.7D-01, -1.6D-01, 9.0D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985208 6 C s + 10 0.985576 2 C s 11 0.110056 2 C s + 15 -0.095590 2 C s 30 0.033597 6 C s - Vector 5 Occ=2.000000D+00 E=-8.085032D-01 - MO Center= 2.1D-02, 8.6D-02, -2.2D-04, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011007D+01 + MO Center= -1.2D+00, -7.8D-01, 1.7D-01, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333078 2 C s 45 0.250084 10 C s - 6 0.225233 1 C s 30 0.193409 6 C s - 11 0.170895 2 C s 10 -0.162759 2 C s + 1 0.973433 1 C s 40 -0.158331 10 C s + 2 0.111571 1 C s 6 -0.095285 1 C s - Vector 6 Occ=2.000000D+00 E=-6.917627D-01 - MO Center= -7.0D-01, 6.2D-02, -7.7D-02, r^2= 2.7D+00 + Vector 3 Occ=2.000000D+00 E=-1.010847D+01 + MO Center= 1.5D-01, 1.1D+00, -6.5D-01, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.514448 1 C s 45 -0.403011 10 C s - 1 -0.167799 1 C s 2 0.158469 1 C s + 40 0.973205 10 C s 1 0.157138 1 C s + 41 0.110951 10 C s 45 -0.093371 10 C s - Vector 7 Occ=2.000000D+00 E=-6.785161D-01 - MO Center= 4.2D-01, 5.9D-02, 5.4D-02, r^2= 2.7D+00 + Vector 4 Occ=2.000000D+00 E=-1.009931D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.415017 6 C s 45 -0.353876 10 C s - 6 -0.206078 1 C s 26 0.173315 6 C s - 25 -0.164969 6 C s 12 0.160881 2 C px + 25 0.985025 6 C s 26 0.106518 6 C s + 30 -0.081469 6 C s 15 0.025523 2 C s - Vector 8 Occ=2.000000D+00 E=-5.174835D-01 - MO Center= 3.4D-01, -8.4D-02, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.053042D-01 + MO Center= 1.1D-01, -1.1D-01, 4.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.471487 2 C s 30 -0.276075 6 C s - 45 -0.204749 10 C s 27 -0.187653 6 C px - 6 -0.186424 1 C s 43 -0.154695 10 C py + 15 0.330845 2 C s 45 0.246541 10 C s + 6 0.236720 1 C s 30 0.195415 6 C s + 11 0.171249 2 C s 10 -0.161811 2 C s + 26 0.112450 6 C s 40 -0.102547 10 C s + 25 -0.101828 6 C s 41 0.101652 10 C s - Vector 9 Occ=2.000000D+00 E=-4.516807D-01 - MO Center= 2.9D-01, -6.4D-02, 1.3D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.931716D-01 + MO Center= -4.8D-01, 8.7D-02, -2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.229267 6 C py 3 -0.163421 1 C px - 43 -0.150071 10 C py + 6 0.469346 1 C s 45 -0.454384 10 C s + 1 -0.154223 1 C s 40 0.148952 10 C s + 2 0.145798 1 C s 41 -0.140619 10 C s + 13 -0.110265 2 C py 23 0.095986 5 H s + 51 -0.090229 12 H s 21 0.087675 4 H s - Vector 10 Occ=2.000000D+00 E=-4.447724D-01 - MO Center= 1.5D-01, 3.7D-02, 3.4D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.800809D-01 + MO Center= 3.9D-01, -2.5D-01, 1.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.197551 2 C px 4 0.189773 1 C py - 27 0.187817 6 C px 42 -0.180935 10 C px - 51 -0.150143 12 H s + 30 0.415835 6 C s 45 -0.295786 10 C s + 6 -0.283688 1 C s 26 0.173381 6 C s + 25 -0.164551 6 C s 12 0.160977 2 C px + 34 0.096433 7 H s 40 0.096673 10 C s + 15 0.095564 2 C s 36 0.094083 8 H s - Vector 11 Occ=2.000000D+00 E=-4.388780D-01 - MO Center= -4.7D-01, 4.8D-01, -2.4D-01, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.212815D-01 + MO Center= 4.6D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.258643 10 C pz 48 0.184494 10 C pz - 38 -0.172401 9 H s 5 0.156229 1 C pz - 39 -0.151033 9 H s + 15 0.464731 2 C s 30 -0.283705 6 C s + 45 -0.189908 10 C s 6 -0.178976 1 C s + 27 -0.175463 6 C px 43 -0.142609 10 C py + 3 0.140063 1 C px 11 0.139067 2 C s + 10 -0.134697 2 C s 34 -0.126861 7 H s - Vector 12 Occ=2.000000D+00 E=-3.898628D-01 - MO Center= -1.0D+00, 9.8D-02, -2.3D-01, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-4.533854D-01 + MO Center= 4.4D-01, -2.8D-01, 2.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.307803 1 C pz 9 0.245385 1 C pz - 44 -0.201043 10 C pz 19 -0.199899 3 H s - 20 -0.184877 3 H s 48 -0.162874 10 C pz - 21 0.150749 4 H s + 28 0.219148 6 C py 3 -0.175745 1 C px + 13 0.155225 2 C py 34 -0.150613 7 H s + 32 0.139875 6 C py 36 0.135002 8 H s + 42 0.130357 10 C px 12 0.129530 2 C px + 27 0.129929 6 C px 35 -0.119729 7 H s - Vector 13 Occ=2.000000D+00 E=-3.704267D-01 - MO Center= -4.0D-01, -4.4D-01, 2.1D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.446060D-01 + MO Center= 1.7D-01, -1.7D-01, 9.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.224273 1 C py 23 -0.196100 5 H s - 27 -0.195257 6 C px 3 -0.190772 1 C px - 8 0.183254 1 C py 24 -0.182993 5 H s + 4 0.196501 1 C py 27 0.191912 6 C px + 12 -0.181870 2 C px 42 -0.182733 10 C px + 23 -0.153416 5 H s 51 -0.148019 12 H s + 8 0.140363 1 C py 46 -0.134949 10 C px + 30 0.128889 6 C s 43 -0.125306 10 C py - Vector 14 Occ=2.000000D+00 E=-3.567043D-01 - MO Center= 3.5D-02, 7.9D-01, -2.0D-01, r^2= 2.8D+00 + Vector 11 Occ=2.000000D+00 E=-4.330848D-01 + MO Center= -5.4D-01, 2.5D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.284788 10 C px 12 -0.241165 2 C px - 46 0.236720 10 C px 52 0.194834 12 H s - 51 0.191642 12 H s 3 0.180805 1 C px - 27 0.164656 6 C px + 44 0.222035 10 C pz 5 0.201470 1 C pz + 48 0.161391 10 C pz 9 0.147109 1 C pz + 38 -0.145275 9 H s 49 0.141956 11 H s + 14 0.132714 2 C pz 21 0.132647 4 H s + 19 -0.131416 3 H s 43 0.131826 10 C py - Vector 15 Occ=2.000000D+00 E=-3.323900D-01 - MO Center= 2.2D-01, 9.6D-03, 5.5D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.871499D-01 + MO Center= -7.9D-01, 1.9D-01, -3.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.278809 2 C py 43 -0.242868 10 C py - 17 0.194325 2 C py 47 -0.185559 10 C py - 28 -0.174631 6 C py 35 0.172076 7 H s - 4 -0.162011 1 C py 34 0.154410 7 H s - 3 -0.151147 1 C px + 5 0.250894 1 C pz 44 -0.229644 10 C pz + 9 0.199397 1 C pz 48 -0.182031 10 C pz + 19 -0.169429 3 H s 21 0.164885 4 H s + 38 0.159634 9 H s 49 -0.154756 11 H s + 20 -0.152904 3 H s 22 0.148239 4 H s - Vector 16 Occ=2.000000D+00 E=-2.401969D-01 - MO Center= 5.3D-01, -2.1D-01, 1.5D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.702572D-01 + MO Center= -1.5D-01, -3.6D-01, 1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.355403 6 C pz 29 0.327840 6 C pz - 18 0.307218 2 C pz 14 0.298587 2 C pz + 4 0.210359 1 C py 42 0.201957 10 C px + 23 -0.194210 5 H s 24 -0.181716 5 H s + 8 0.167885 1 C py 46 0.157047 10 C px + 27 -0.149567 6 C px 51 0.149087 12 H s + 5 -0.145612 1 C pz 52 0.140521 12 H s - Vector 17 Occ=0.000000D+00 E= 3.856917D-02 - MO Center= 4.3D-01, -2.1D-01, 1.3D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.643485D-01 + MO Center= 1.1D-01, 2.3D-01, -1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.597481 2 C pz 33 -0.599475 6 C pz - 14 0.358362 2 C pz 20 0.351787 3 H s - 29 -0.314598 6 C pz 39 0.281431 9 H s - 32 -0.231443 6 C py 22 -0.209556 4 H s - 50 -0.199830 11 H s 17 0.191735 2 C py + 12 0.229994 2 C px 42 -0.228173 10 C px + 46 -0.192231 10 C px 3 -0.185953 1 C px + 27 -0.180916 6 C px 16 0.144916 2 C px + 7 -0.143595 1 C px 51 -0.141690 12 H s + 52 -0.135030 12 H s 28 0.126609 6 C py - Vector 18 Occ=0.000000D+00 E= 1.172682D-01 - MO Center= -3.9D-01, 3.2D-01, -1.8D-01, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.350983D-01 + MO Center= 3.0D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.238301 10 C s 6 1.219629 1 C s - 39 -0.699358 9 H s 22 -0.668008 4 H s - 50 -0.657574 11 H s 20 -0.636582 3 H s - 30 0.621304 6 C s 52 -0.612469 12 H s - 24 -0.604133 5 H s 37 -0.514485 8 H s + 13 0.231608 2 C py 43 -0.220882 10 C py + 3 -0.202929 1 C px 47 -0.171663 10 C py + 17 0.158190 2 C py 7 -0.156071 1 C px + 35 0.155890 7 H s 37 -0.154597 8 H s + 12 0.152997 2 C px 4 -0.148754 1 C py - Vector 19 Occ=0.000000D+00 E= 1.533655D-01 - MO Center= -8.6D-02, 3.9D-01, -9.9D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.415838D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.874990 12 H s 24 0.830779 5 H s - 46 -0.819585 10 C px 39 -0.670753 9 H s - 50 -0.667009 11 H s 37 0.560739 8 H s - 8 0.518807 1 C py 22 -0.500567 4 H s - 31 -0.450068 6 C px 30 -0.446322 6 C s + 33 0.322118 6 C pz 29 0.297480 6 C pz + 18 0.267041 2 C pz 14 0.264917 2 C pz + 32 0.189977 6 C py 28 0.176025 6 C py + 17 0.153377 2 C py 13 0.152143 2 C py + 39 0.126196 9 H s 50 -0.124917 11 H s - Vector 20 Occ=0.000000D+00 E= 1.689083D-01 - MO Center= 4.6D-01, -4.1D-01, 3.0D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.784429D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.017467 7 H s 37 -0.922552 8 H s - 32 0.741184 6 C py 24 0.734557 5 H s - 8 0.678477 1 C py 52 -0.489295 12 H s - 22 -0.418453 4 H s 50 0.398689 11 H s - 46 0.361228 10 C px 6 0.341860 1 C s + 33 -0.547390 6 C pz 18 0.532951 2 C pz + 32 -0.324753 6 C py 14 0.321427 2 C pz + 17 0.309926 2 C py 29 -0.291429 6 C pz + 20 0.270398 3 H s 22 -0.255211 4 H s + 39 0.255450 9 H s 50 -0.256065 11 H s - Vector 21 Occ=0.000000D+00 E= 1.827023D-01 - MO Center= -9.0D-01, 2.9D-01, -2.1D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.218373D-01 + MO Center= -1.6D-01, 1.1D-02, -8.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.800854 1 C s 45 -1.486732 10 C s - 22 -0.949076 4 H s 20 -0.860509 3 H s - 39 0.768623 9 H s 52 0.709669 12 H s - 24 -0.668096 5 H s 50 0.651639 11 H s - 7 -0.349905 1 C px 47 -0.248077 10 C py + 6 1.262613 1 C s 45 1.234359 10 C s + 52 -0.717134 12 H s 24 -0.704962 5 H s + 30 0.668218 6 C s 20 -0.629747 3 H s + 22 -0.625644 4 H s 39 -0.611971 9 H s + 50 -0.614168 11 H s 37 -0.549842 8 H s - Vector 22 Occ=0.000000D+00 E= 1.899687D-01 - MO Center= -2.8D-01, 2.6D-01, -2.9D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.600093D-01 + MO Center= -2.0D-01, 1.9D-01, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.930404 9 H s 30 0.925129 6 C s - 50 -0.814047 11 H s 48 0.781315 10 C pz - 20 0.739524 3 H s 22 -0.687602 4 H s - 37 -0.627398 8 H s 9 0.601752 1 C pz - 35 -0.551134 7 H s 18 -0.480140 2 C pz + 52 -0.850706 12 H s 46 0.830413 10 C px + 24 -0.696854 5 H s 50 0.694770 11 H s + 20 0.678166 3 H s 22 0.679582 4 H s + 39 0.665368 9 H s 37 -0.525897 8 H s + 7 0.483571 1 C px 8 -0.481679 1 C py - Vector 23 Occ=0.000000D+00 E= 1.996081D-01 - MO Center= 4.6D-01, -5.2D-02, 2.7D-01, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.685721D-01 + MO Center= 5.7D-01, -5.5D-01, 4.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.579320 6 C s 35 -0.956993 7 H s - 45 -0.916577 10 C s 37 -0.885338 8 H s - 52 0.723961 12 H s 22 0.622915 4 H s - 9 -0.595350 1 C pz 50 0.584048 11 H s - 6 -0.562722 1 C s 20 -0.501901 3 H s + 35 1.013521 7 H s 37 -0.940332 8 H s + 32 0.675115 6 C py 24 0.668348 5 H s + 8 0.581191 1 C py 52 -0.474241 12 H s + 6 0.448943 1 C s 45 -0.418137 10 C s + 31 0.414942 6 C px 22 -0.370959 4 H s - Vector 24 Occ=0.000000D+00 E= 2.087301D-01 - MO Center= -1.0D+00, 4.1D-01, -4.3D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.865538D-01 + MO Center= -6.1D-01, 2.6D-01, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.143095 3 H s 39 -0.991936 9 H s - 9 0.964605 1 C pz 50 0.941689 11 H s - 48 -0.857247 10 C pz 22 -0.841376 4 H s - 47 -0.344915 10 C py 15 0.332436 2 C s - 45 -0.301010 10 C s 52 0.277103 12 H s + 45 -1.746079 10 C s 6 1.673259 1 C s + 50 0.866466 11 H s 24 -0.799521 5 H s + 52 0.784739 12 H s 39 0.774724 9 H s + 20 -0.762670 3 H s 22 -0.747925 4 H s + 47 -0.318452 10 C py 7 -0.270553 1 C px - Vector 25 Occ=0.000000D+00 E= 2.354141D-01 - MO Center= 1.0D-01, -9.9D-02, 2.1D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.965425D-01 + MO Center= 1.1D+00, -6.0D-01, 4.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.095478 5 H s 52 -0.978548 12 H s - 35 -0.855622 7 H s 46 0.824476 10 C px - 8 0.725852 1 C py 37 0.666304 8 H s - 45 0.632072 10 C s 22 -0.615935 4 H s - 50 0.584139 11 H s 7 -0.532224 1 C px + 30 1.837234 6 C s 37 -1.100492 8 H s + 35 -1.071429 7 H s 6 -0.885445 1 C s + 45 -0.771658 10 C s 52 0.717241 12 H s + 24 0.711892 5 H s 16 -0.374686 2 C px + 46 -0.306105 10 C px 31 0.303871 6 C px - Vector 26 Occ=0.000000D+00 E= 2.568531D-01 - MO Center= -3.8D-01, 1.5D-01, -9.8D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.000933D-01 + MO Center= -9.4D-01, 1.5D-01, -2.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.872269 2 C s 6 -1.093650 1 C s - 45 -1.093817 10 C s 47 1.056121 10 C py - 7 -0.983976 1 C px 30 -0.740641 6 C s - 16 -0.641861 2 C px 8 -0.573004 1 C py - 39 0.363916 9 H s 31 0.326264 6 C px + 22 1.070703 4 H s 20 -0.982672 3 H s + 9 -0.912884 1 C pz 39 -0.894542 9 H s + 50 0.835027 11 H s 48 -0.780437 10 C pz + 8 -0.511286 1 C py 18 0.455626 2 C pz + 47 -0.452557 10 C py 17 0.298840 2 C py - Vector 27 Occ=0.000000D+00 E= 3.447551D-01 - MO Center= 2.0D-01, 5.7D-02, 3.3D-02, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.088437D-01 + MO Center= -8.2D-01, 4.8D-01, -5.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.932193 2 C py 32 -1.333208 6 C py - 7 1.267395 1 C px 16 1.267043 2 C px - 45 -1.253211 10 C s 47 1.235915 10 C py - 37 1.158788 8 H s 6 1.137642 1 C s - 35 -1.104156 7 H s 31 -0.598881 6 C px + 39 1.136228 9 H s 50 -1.058462 11 H s + 20 -0.949273 3 H s 22 0.908749 4 H s + 48 0.894864 10 C pz 9 -0.737334 1 C pz + 47 0.513037 10 C py 8 -0.430078 1 C py + 44 0.224004 10 C pz 7 0.189332 1 C px - Vector 28 Occ=0.000000D+00 E= 4.336865D-01 - MO Center= 1.0D+00, -4.4D-01, 2.8D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.382565D-01 + MO Center= 1.9D-01, -2.5D-01, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.936385 6 C s 16 2.708187 2 C px - 31 2.552535 6 C px 15 2.339240 2 C s - 17 -1.380956 2 C py 32 -1.214939 6 C py - 8 0.911163 1 C py 46 -0.785668 10 C px - 18 0.674661 2 C pz 52 0.648623 12 H s + 24 1.087238 5 H s 52 -1.024713 12 H s + 46 0.873107 10 C px 35 -0.791727 7 H s + 37 0.722916 8 H s 8 0.587708 1 C py + 7 -0.575881 1 C px 39 0.521884 9 H s + 22 -0.519129 4 H s 20 -0.503028 3 H s - Vector 29 Occ=0.000000D+00 E= 6.499540D-01 - MO Center= -5.5D-01, 3.1D-01, -1.4D-01, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.523875D-01 + MO Center= -2.3D-01, 1.7D-02, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.627255 1 C py 46 -0.571788 10 C px - 4 -0.496838 1 C py 42 0.455779 10 C px - 47 -0.397754 10 C py 23 0.361962 5 H s - 51 0.355479 12 H s 15 -0.332854 2 C s - 27 -0.300773 6 C px 43 0.276137 10 C py + 15 2.885283 2 C s 45 -1.140234 10 C s + 6 -1.054696 1 C s 47 0.970080 10 C py + 7 -0.901184 1 C px 30 -0.732257 6 C s + 8 -0.625249 1 C py 16 -0.589044 2 C px + 48 -0.489479 10 C pz 31 0.329659 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.470553D-01 + MO Center= 2.5D-01, -1.6D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.842853 2 C py 7 1.302948 1 C px + 16 1.293328 2 C px 45 -1.182273 10 C s + 32 -1.172695 6 C py 47 1.151324 10 C py + 35 -1.116637 7 H s 37 1.110971 8 H s + 6 1.100110 1 C s 18 -0.809685 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.380007D-01 + MO Center= 1.0D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.888863 6 C s 16 -2.557815 2 C px + 31 -2.412895 6 C px 15 -2.350375 2 C s + 18 -1.259373 2 C pz 17 1.236540 2 C py + 33 -1.159917 6 C pz 32 1.131929 6 C py + 8 -0.843759 1 C py 46 0.828271 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.469817D-01 + MO Center= -4.1D-01, 8.1D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.618785 10 C px 8 0.592144 1 C py + 42 0.462553 10 C px 4 -0.457630 1 C py + 23 0.371173 5 H s 9 -0.361250 1 C pz + 51 0.356043 12 H s 15 -0.293216 2 C s + 27 -0.287395 6 C px 47 -0.285013 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.911946D-01 + MO Center= -7.2D-02, -1.8D-01, 4.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.921955 1 C px 32 -0.599910 6 C py + 3 -0.584855 1 C px 47 0.551162 10 C py + 48 -0.458891 10 C pz 31 -0.422772 6 C px + 46 -0.415799 10 C px 43 -0.386638 10 C py + 16 0.345961 2 C px 17 0.325107 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.002871D-01 + MO Center= 3.5D-01, -2.3D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.546263 6 C pz 9 0.533135 1 C pz + 33 0.503768 6 C pz 48 0.489359 10 C pz + 14 -0.467957 2 C pz 47 0.394209 10 C py + 28 -0.286756 6 C py 8 0.279578 1 C py + 13 -0.274293 2 C py 5 -0.272424 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.133362D-01 + MO Center= -7.2D-02, 7.1D-02, -9.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.904493 2 C px 47 -0.844717 10 C py + 7 0.760644 1 C px 15 -0.674029 2 C s + 8 0.575109 1 C py 43 0.563628 10 C py + 3 -0.549753 1 C px 30 -0.531753 6 C s + 48 0.499399 10 C pz 18 0.439790 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.614651D-01 + MO Center= -3.6D-01, 8.9D-02, -1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.894096 10 C pz 9 0.852361 1 C pz + 47 -0.545801 10 C py 8 0.535442 1 C py + 44 0.515411 10 C pz 5 -0.499550 1 C pz + 19 0.331542 3 H s 21 -0.331754 4 H s + 38 -0.329166 9 H s 49 0.313627 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.153532D-01 + MO Center= 7.4D-01, -4.0D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.831644 6 C pz 29 -0.724566 6 C pz + 32 0.499763 6 C py 18 -0.444713 2 C pz + 28 -0.436782 6 C py 14 0.404511 2 C pz + 17 -0.331294 2 C py 13 0.255930 2 C py + 49 0.252089 11 H s 48 -0.250246 10 C pz + + Vector 35 Occ=0.000000D+00 E= 8.476474D-01 + MO Center= -7.1D-03, -1.1D-02, -3.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.002127 2 C py 16 0.788633 2 C px + 47 0.778609 10 C py 7 0.764765 1 C px + 13 -0.584906 2 C py 8 0.516007 1 C py + 12 -0.463156 2 C px 48 -0.460933 10 C pz + 18 -0.406984 2 C pz 51 -0.408465 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.503503D-01 + MO Center= 1.3D+00, -6.7D-01, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.679949 6 C s 34 -0.647371 7 H s + 36 -0.628034 8 H s 31 0.590397 6 C px + 27 -0.474305 6 C px 46 0.366055 10 C px + 33 0.339230 6 C pz 12 -0.329263 2 C px + 32 -0.328828 6 C py 7 0.310940 1 C px + + Vector 37 Occ=0.000000D+00 E= 8.982272D-01 + MO Center= -1.1D-01, -7.8D-02, -3.0D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.773291 2 C px 30 -1.469483 6 C s + 46 -1.153261 10 C px 18 1.105917 2 C pz + 17 -0.904882 2 C py 45 0.877894 10 C s + 6 0.799729 1 C s 8 0.739534 1 C py + 9 -0.740641 1 C pz 7 -0.600453 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.286141D-01 + MO Center= -1.3D-01, -6.2D-02, -4.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.197238 2 C pz 9 1.178819 1 C pz + 48 1.174184 10 C pz 8 0.851845 1 C py + 17 -0.824302 2 C py 47 0.746355 10 C py + 14 0.568686 2 C pz 22 -0.570126 4 H s + 50 -0.561657 11 H s 16 0.496445 2 C px + + Vector 39 Occ=0.000000D+00 E= 9.838579D-01 + MO Center= -6.0D-01, 1.1D-01, -2.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.955621 2 C px 30 -0.798442 6 C s + 18 0.575193 2 C pz 17 -0.535408 2 C py + 19 0.516331 3 H s 21 0.505736 4 H s + 8 0.498271 1 C py 49 0.479387 11 H s + 38 0.447312 9 H s 20 -0.442677 3 H s + + Vector 40 Occ=0.000000D+00 E= 9.979250D-01 + MO Center= 1.6D-01, -5.1D-02, 2.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.394680 10 C px 17 -1.077374 2 C py + 8 0.916934 1 C py 16 -0.806367 2 C px + 52 -0.809960 12 H s 6 -0.757741 1 C s + 24 0.749447 5 H s 45 0.729168 10 C s + 35 0.710210 7 H s 9 -0.696468 1 C pz + + Vector 41 Occ=0.000000D+00 E= 1.049990D+00 + MO Center= -7.6D-01, 1.0D-01, -3.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.813537 3 H s 50 -0.667651 11 H s + 19 -0.629534 3 H s 18 0.624235 2 C pz + 22 -0.621304 4 H s 21 0.544935 4 H s + 49 0.534980 11 H s 39 0.531585 9 H s + 38 -0.487246 9 H s 33 -0.431141 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.057006D+00 + MO Center= 8.7D-01, -4.9D-01, 4.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.476925 6 C py 37 -1.321244 8 H s + 35 1.269618 7 H s 31 1.040200 6 C px + 46 -0.819534 10 C px 28 -0.722202 6 C py + 8 -0.606785 1 C py 33 -0.566686 6 C pz + 22 0.550320 4 H s 27 -0.515736 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.085783D+00 + MO Center= -6.5D-01, 4.5D-01, -7.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.908742 11 H s 22 0.861514 4 H s + 49 0.671040 11 H s 39 0.640670 9 H s + 21 -0.620063 4 H s 9 -0.579735 1 C pz + 20 -0.571559 3 H s 48 0.564647 10 C pz + 51 -0.485995 12 H s 23 0.475855 5 H s + + Vector 44 Occ=0.000000D+00 E= 1.087200D+00 + MO Center= -3.0D-01, 8.2D-02, -5.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.850057 9 H s 20 -0.738092 3 H s + 38 -0.641938 9 H s 51 0.609663 12 H s + 23 -0.592659 5 H s 19 0.543480 3 H s + 52 -0.541639 12 H s 24 0.482317 5 H s + 50 -0.474190 11 H s 17 0.432407 2 C py + + Vector 45 Occ=0.000000D+00 E= 1.113809D+00 + MO Center= 2.4D-01, -2.0D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.943616 5 H s 52 0.945214 12 H s + 23 -0.776520 5 H s 51 -0.767569 12 H s + 35 -0.609779 7 H s 31 0.573328 6 C px + 37 -0.573800 8 H s 30 0.451622 6 C s + 27 -0.379740 6 C px 45 -0.355892 10 C s + + Vector 46 Occ=0.000000D+00 E= 1.154770D+00 + MO Center= -7.3D-01, 1.5D-01, -3.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.848625 5 H s 8 0.812679 1 C py + 52 -0.731522 12 H s 47 0.684780 10 C py + 46 0.541393 10 C px 45 0.538276 10 C s + 6 -0.530787 1 C s 38 0.519074 9 H s + 39 -0.514716 9 H s 19 -0.489548 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.171090D+00 + MO Center= 2.9D-01, -2.2D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.702434 2 C px 30 -1.619464 6 C s + 31 1.419270 6 C px 18 1.339156 2 C pz + 17 -1.322194 2 C py 35 -0.780899 7 H s + 37 -0.734904 8 H s 15 0.697297 2 C s + 33 0.694736 6 C pz 32 -0.687158 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.426882D+00 + MO Center= 4.8D-01, -3.0D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.302146 6 C s 26 -1.252655 6 C s + 11 -0.925770 2 C s 15 0.906176 2 C s + 16 -0.774894 2 C px 35 -0.625995 7 H s + 37 -0.600179 8 H s 41 -0.543992 10 C s + 2 -0.539021 1 C s 6 0.515557 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.521721D+00 + MO Center= 6.5D-01, -4.0D-01, 3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.156310 2 C py 16 2.213166 2 C px + 32 -2.199763 6 C py 31 -1.519600 6 C px + 45 -1.471081 10 C s 18 -1.389175 2 C pz + 6 1.366183 1 C s 33 0.978144 6 C pz + 7 0.881873 1 C px 35 -0.759538 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749252D+00 + MO Center= 4.2D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.763175 6 C s 6 -1.981687 1 C s + 45 -1.885456 10 C s 15 -1.817494 2 C s + 16 -1.706139 2 C px 26 -1.310889 6 C s + 31 -0.964446 6 C px 2 0.951637 1 C s + 41 0.943388 10 C s 18 -0.778069 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912614D+00 + MO Center= 3.1D-02, -9.8D-02, 2.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.999700 2 C s 45 -2.732478 10 C s + 6 -2.706170 1 C s 30 -2.217057 6 C s + 11 -1.624459 2 C s 41 0.964095 10 C s + 2 0.950856 1 C s 7 -0.610688 1 C px + 31 0.613344 6 C px 24 0.513739 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.040526D+00 + MO Center= -5.1D-01, 1.6D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -4.164191 10 C s 6 4.114271 1 C s + 17 2.301413 2 C py 16 1.591506 2 C px + 41 1.499141 10 C s 2 -1.491034 1 C s + 18 -1.009129 2 C pz 32 -0.864404 6 C py + 47 0.764141 10 C py 7 0.748431 1 C px center of mass -------------- - x = -0.03433538 y = 0.10472620 z = 0.02623237 + x = 0.15447161 y = -0.22926761 z = 0.08301854 moments of inertia (a.u.) ------------------ - 205.771519541824 -15.296174384998 -13.514255080976 - -15.296174384998 224.256362069948 55.059838437383 - -13.514255080976 55.059838437383 364.691426920521 + 213.858375435952 -23.804106353537 -23.488342461374 + -23.804106353537 248.847692044003 77.791479631223 + -23.488342461374 77.791479631223 339.269197306888 Multipole analysis of the density --------------------------------- @@ -58073,19 +95380,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.170570 1.046262 1.046262 -2.263095 - 1 0 1 0 0.057312 -1.877166 -1.877166 3.811644 - 1 0 0 1 -0.075777 -0.185932 -0.185932 0.296087 + 1 1 0 0 -0.173392 -1.970275 -1.970275 3.767158 + 1 0 1 0 0.072554 3.437045 3.437045 -6.801536 + 1 0 0 1 -0.085750 -1.075709 -1.075709 2.065668 - 2 2 0 0 -19.105982 -71.640584 -71.640584 124.175186 - 2 1 1 0 0.312511 -5.128203 -5.128203 10.568918 - 2 1 0 1 0.006820 -3.973763 -3.973763 7.954347 - 2 0 2 0 -19.283359 -66.476866 -66.476866 113.670372 - 2 0 1 1 -0.345144 17.065843 17.065843 -34.476830 - 2 0 0 2 -20.624500 -22.662758 -22.662758 24.701016 + 2 2 0 0 -19.062630 -70.493873 -70.493873 121.925115 + 2 1 1 0 0.350843 -7.389797 -7.389797 15.130437 + 2 1 0 1 0.189739 -7.109859 -7.109859 14.409458 + 2 0 2 0 -19.411773 -60.599350 -60.599350 101.786927 + 2 0 1 1 -0.760420 24.379690 24.379690 -49.519800 + 2 0 0 2 -20.346409 -31.629110 -31.629110 42.911811 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -58106,27 +95474,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.396094 -1.317306 0.260102 -0.000380 0.001290 -0.002786 - 2 C 0.120395 0.039933 0.168441 -0.001601 0.002237 -0.004013 - 3 H -3.195011 -1.566495 -1.646267 -0.002610 -0.001423 -0.000840 - 4 H -3.776854 -0.228831 1.354467 0.000608 -0.000006 -0.001386 - 5 H -2.175868 -3.179195 1.113912 0.001536 0.002816 -0.001290 - 6 C 2.327263 -1.047051 0.655388 -0.001701 0.001522 -0.008471 - 7 H 2.429692 -2.940463 1.399101 -0.003189 0.006498 0.001170 - 8 H 4.073227 0.005363 0.440965 -0.001714 0.001836 -0.001519 - 9 H -0.458721 2.206957 -2.855257 0.009622 -0.022472 0.004709 - 10 C 0.008217 2.665385 -0.887015 -0.001948 0.002968 0.002535 - 11 H -1.358356 3.846795 0.152450 0.002346 0.002903 0.011874 - 12 H 1.840117 3.621752 -0.844780 -0.000968 0.001831 0.000016 + 1 C -2.247435 -1.568251 0.356479 -0.004506 -0.001696 0.000654 + 2 C 0.314997 -0.300049 0.171124 0.000584 0.002401 -0.001358 + 3 H -2.996299 -1.990296 -1.515285 0.001011 0.000684 0.005657 + 4 H -3.599684 -0.327234 1.279739 0.004569 -0.004713 -0.003576 + 5 H -2.142916 -3.317870 1.415640 -0.000790 0.005923 -0.003848 + 6 C 2.396396 -1.287198 1.178376 -0.002338 -0.001013 -0.000758 + 7 H 2.347899 -3.043595 2.208264 -0.000730 0.005111 -0.002657 + 8 H 4.218387 -0.359984 1.014978 -0.000201 -0.000141 -0.000163 + 9 H -0.274656 1.798855 -3.180903 0.004074 -0.000818 0.013509 + 10 C 0.353009 2.147850 -1.273864 -0.005843 -0.001202 -0.005575 + 11 H -0.932405 3.506518 -0.420334 0.004437 -0.004860 -0.002048 + 12 H 2.245032 2.977959 -1.329122 -0.000266 0.000323 0.000162 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 9 energy= -156.365988 + string: finished bead 9 energy= -156.372436 string: running bead 10 NWChem DFT Module @@ -58136,6 +95504,16 @@ string: finished bead 9 energy= -156.365988 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -58152,9 +95530,9 @@ string: finished bead 9 energy= -156.365988 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -58183,7 +95561,7 @@ string: finished bead 9 energy= -156.365988 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -58195,317 +95573,573 @@ string: finished bead 9 energy= -156.365988 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 404.8 - Time prior to 1st pass: 404.8 + Time after variat. SCF: 69.5 + Time prior to 1st pass: 69.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.906D+05 #integrals = 8.794D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3280854936 -2.76D+02 8.52D-03 1.66D-01 405.4 - d= 0,ls=0.0,diis 2 -156.3726847987 -4.46D-02 1.28D-03 1.48D-03 405.7 - d= 0,ls=0.0,diis 3 -156.3732159124 -5.31D-04 3.38D-04 1.80D-04 406.0 - d= 0,ls=0.0,diis 4 -156.3732329939 -1.71D-05 1.57D-04 6.92D-05 406.3 - d= 0,ls=0.0,diis 5 -156.3732410464 -8.05D-06 4.93D-05 1.26D-05 406.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3732427263 -1.68D-06 8.28D-06 1.35D-07 406.8 - d= 0,ls=0.0,diis 7 -156.3732427470 -2.07D-08 2.26D-06 4.56D-09 407.1 + d= 0,ls=0.0,diis 1 -156.3725491317 -2.76D+02 1.06D-03 2.55D-03 69.5 + d= 0,ls=0.0,diis 2 -156.3732341148 -6.85D-04 1.46D-04 2.16D-05 69.6 + d= 0,ls=0.0,diis 3 -156.3732424937 -8.38D-06 1.68D-05 2.12D-07 69.6 + d= 0,ls=0.0,diis 4 -156.3732425491 -5.54D-08 6.20D-06 9.03D-08 69.7 - Total DFT energy = -156.373242746980 - One electron energy = -444.503165787327 - Coulomb energy = 193.516711924416 - Exchange-Corr. energy = -24.588173829578 + Total DFT energy = -156.373242549135 + One electron energy = -444.502497076182 + Coulomb energy = 193.515997233829 + Exchange-Corr. energy = -24.588127652293 Nuclear repulsion energy = 119.201384945510 - Numeric. integr. density = 31.999996905321 + Numeric. integr. density = 31.999996896960 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010166D+01 - MO Center= 1.2D+00, -5.4D-01, 3.6D-01, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.013014D+01 + MO Center= 1.7D-01, -1.6D-01, 8.5D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985098 6 C s + 10 0.985518 2 C s 11 0.109937 2 C s + 15 -0.094794 2 C s 30 0.033126 6 C s - Vector 5 Occ=2.000000D+00 E=-8.026524D-01 - MO Center= 7.7D-03, 4.5D-02, -3.5D-03, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011319D+01 + MO Center= -5.6D-01, 7.7D-02, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333150 2 C s 6 0.239418 1 C s - 45 0.239383 10 C s 30 0.199229 6 C s - 11 0.171769 2 C s 10 -0.162038 2 C s + 1 0.725300 1 C s 40 -0.668846 10 C s + 2 0.084241 1 C s 41 -0.077928 10 C s + 6 -0.074634 1 C s 45 0.069679 10 C s - Vector 6 Occ=2.000000D+00 E=-6.902415D-01 - MO Center= -5.9D-01, 3.3D-01, -1.8D-01, r^2= 2.9D+00 + Vector 3 Occ=2.000000D+00 E=-1.011269D+01 + MO Center= -4.5D-01, 2.4D-01, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.461769 1 C s 45 -0.461612 10 C s - 1 -0.151392 1 C s 40 0.151343 10 C s + 40 0.724501 10 C s 1 0.667980 1 C s + 41 0.081154 10 C s 2 0.074579 1 C s + 45 -0.064060 10 C s 6 -0.058209 1 C s + 10 0.028134 2 C s - Vector 7 Occ=2.000000D+00 E=-6.783663D-01 - MO Center= 2.9D-01, -9.0D-02, 8.1D-02, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.010165D+01 + MO Center= 1.3D+00, -6.8D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416779 6 C s 6 -0.292715 1 C s - 45 -0.292967 10 C s 26 0.172648 6 C s - 12 0.170424 2 C px 25 -0.163780 6 C s + 25 0.985099 6 C s 26 0.106434 6 C s + 30 -0.080915 6 C s 15 0.025171 2 C s - Vector 8 Occ=2.000000D+00 E=-5.206213D-01 - MO Center= 3.7D-01, -1.3D-01, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.026616D-01 + MO Center= 1.1D-01, -1.3D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464191 2 C s 30 -0.283502 6 C s - 6 -0.185787 1 C s 27 -0.186118 6 C px - 45 -0.185792 10 C s 43 -0.152239 10 C py + 15 0.333162 2 C s 6 0.239420 1 C s + 45 0.239378 10 C s 30 0.199215 6 C s + 11 0.171773 2 C s 10 -0.162040 2 C s + 26 0.113926 6 C s 25 -0.103194 6 C s + 1 -0.099517 1 C s 40 -0.099503 10 C s - Vector 9 Occ=2.000000D+00 E=-4.517936D-01 - MO Center= 3.5D-01, -1.2D-01, 1.0D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.902475D-01 + MO Center= -4.5D-01, 1.3D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.230650 6 C py 3 -0.178300 1 C px - 13 0.176188 2 C py + 6 0.461788 1 C s 45 -0.461594 10 C s + 1 -0.151398 1 C s 40 0.151338 10 C s + 2 0.143137 1 C s 41 -0.143077 10 C s + 13 -0.110329 2 C py 23 0.093298 5 H s + 51 -0.093267 12 H s 19 0.084667 3 H s - Vector 10 Occ=2.000000D+00 E=-4.432452D-01 - MO Center= 7.1D-02, 1.4D-02, 1.5D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.783701D-01 + MO Center= 3.8D-01, -2.6D-01, 1.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.211676 1 C py 12 -0.204648 2 C px - 27 0.190154 6 C px 42 -0.188407 10 C px - 8 0.151482 1 C py 23 -0.150694 5 H s - 51 -0.150678 12 H s + 30 0.416770 6 C s 6 -0.292685 1 C s + 45 -0.292996 10 C s 26 0.172647 6 C s + 25 -0.163779 6 C s 12 0.161689 2 C px + 1 0.095720 1 C s 40 0.095824 10 C s + 34 0.094885 7 H s 36 0.094876 8 H s - Vector 11 Occ=2.000000D+00 E=-4.295962D-01 - MO Center= -7.2D-01, 4.0D-01, -2.2D-01, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.206247D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.234662 1 C pz 44 0.234446 10 C pz - 9 0.173079 1 C pz 48 0.173002 10 C pz + 15 0.464194 2 C s 30 -0.283512 6 C s + 6 -0.185792 1 C s 45 -0.185797 10 C s + 27 -0.176570 6 C px 43 -0.140640 10 C py + 3 0.138833 1 C px 11 0.138913 2 C s + 10 -0.134607 2 C s 34 -0.126485 7 H s - Vector 12 Occ=2.000000D+00 E=-3.842935D-01 - MO Center= -9.0D-01, 4.8D-01, -2.8D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.517969D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.260837 1 C pz 44 -0.260961 10 C pz - 9 0.208792 1 C pz 48 -0.208830 10 C pz - 21 0.162243 4 H s 38 0.162119 9 H s - 19 -0.160827 3 H s 49 -0.161006 11 H s + 28 0.212609 6 C py 3 -0.173514 1 C px + 13 0.162441 2 C py 27 0.147398 6 C px + 34 -0.143814 7 H s 36 0.143818 8 H s + 32 0.137422 6 C py 17 0.118013 2 C py + 35 -0.116359 7 H s 37 0.116359 8 H s - Vector 13 Occ=2.000000D+00 E=-3.691823D-01 - MO Center= -6.2D-02, 7.8D-02, -2.5D-02, r^2= 4.2D+00 + Vector 10 Occ=2.000000D+00 E=-4.432500D-01 + MO Center= 1.7D-01, -1.6D-01, 8.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.244532 10 C px 4 0.210915 1 C py - 46 0.192461 10 C px 23 -0.174382 5 H s - 51 0.174269 12 H s 28 -0.168202 6 C py - 8 0.166365 1 C py 24 -0.164910 5 H s - 52 0.164804 12 H s + 4 0.195547 1 C py 12 -0.194169 2 C px + 42 -0.194394 10 C px 27 0.180410 6 C px + 23 -0.150691 5 H s 51 -0.150673 12 H s + 46 -0.142919 10 C px 8 0.139977 1 C py + 16 -0.128451 2 C px 30 0.124646 6 C s - Vector 14 Occ=2.000000D+00 E=-3.646661D-01 - MO Center= -2.1D-01, 1.5D-01, -6.9D-02, r^2= 3.3D+00 + Vector 11 Occ=2.000000D+00 E=-4.296020D-01 + MO Center= -5.8D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.239770 2 C px 27 -0.215343 6 C px - 3 -0.213497 1 C px 42 -0.190318 10 C px - 7 -0.166629 1 C px 46 -0.161696 10 C px - 16 0.150796 2 C px + 5 0.213475 1 C pz 44 0.213156 10 C pz + 9 0.157414 1 C pz 48 0.157311 10 C pz + 21 0.137501 4 H s 19 -0.136795 3 H s + 38 -0.137362 9 H s 49 0.136865 11 H s + 14 0.135368 2 C pz 4 0.126291 1 C py - Vector 15 Occ=2.000000D+00 E=-3.344727D-01 - MO Center= 1.9D-01, -4.3D-02, 5.2D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.842981D-01 + MO Center= -7.5D-01, 2.7D-01, -3.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.246938 2 C py 43 -0.240309 10 C py - 3 -0.196598 1 C px 47 -0.187989 10 C py - 17 0.170651 2 C py 4 -0.162261 1 C py - 28 -0.156279 6 C py 35 0.153444 7 H s - 37 -0.153436 8 H s + 5 0.237215 1 C pz 44 -0.237381 10 C pz + 9 0.189919 1 C pz 48 -0.189959 10 C pz + 21 0.162242 4 H s 38 0.162118 9 H s + 19 -0.160822 3 H s 49 -0.161011 11 H s + 22 0.147552 4 H s 39 0.147432 9 H s - Vector 16 Occ=2.000000D+00 E=-2.417058D-01 - MO Center= 5.1D-01, -2.0D-01, 1.5D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691846D-01 + MO Center= 4.4D-02, -1.0D-01, 2.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.353257 6 C pz 29 0.326211 6 C pz - 18 0.290841 2 C pz 14 0.288951 2 C pz + 42 0.243986 10 C px 4 0.195250 1 C py + 46 0.192074 10 C px 23 -0.174400 5 H s + 51 0.174260 12 H s 24 -0.164927 5 H s + 52 0.164796 12 H s 28 -0.155020 6 C py + 8 0.154011 1 C py 5 -0.132760 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.568707D-02 - MO Center= 4.4D-01, -1.7D-01, 1.3D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.646718D-01 + MO Center= -9.2D-02, -3.7D-02, -4.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.598096 6 C pz 18 0.576816 2 C pz - 14 0.350063 2 C pz 29 -0.320999 6 C pz - 22 -0.260986 4 H s 39 0.260729 9 H s - 20 0.258736 3 H s 50 -0.258975 11 H s - 32 -0.223498 6 C py 17 0.216014 2 C py + 12 0.227486 2 C px 3 -0.204453 1 C px + 27 -0.204283 6 C px 42 -0.178716 10 C px + 7 -0.158500 1 C px 46 -0.153039 10 C px + 16 0.143072 2 C px 14 0.112796 2 C pz + 31 -0.112519 6 C px 20 0.110101 3 H s - Vector 18 Occ=0.000000D+00 E= 1.199235D-01 - MO Center= -3.1D-01, 2.0D-01, -1.0D-01, r^2= 6.3D+00 + Vector 15 Occ=2.000000D+00 E=-3.344790D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.236316 1 C s 45 1.236198 10 C s - 24 -0.696011 5 H s 52 -0.695940 12 H s - 30 0.662219 6 C s 20 -0.621338 3 H s - 22 -0.619859 4 H s 39 -0.619941 9 H s - 50 -0.621145 11 H s 35 -0.526114 7 H s + 13 0.227599 2 C py 43 -0.221848 10 C py + 3 -0.205399 1 C px 47 -0.173507 10 C py + 7 -0.157290 1 C px 12 0.157859 2 C px + 17 0.157282 2 C py 35 0.153454 7 H s + 37 -0.153443 8 H s 4 -0.149097 1 C py - Vector 19 Occ=0.000000D+00 E= 1.580430D-01 - MO Center= -4.0D-01, 2.4D-01, -1.3D-01, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.417108D-01 + MO Center= 5.8D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -0.800507 10 C px 24 0.780439 5 H s - 52 0.780196 12 H s 22 -0.664298 4 H s - 39 -0.665217 9 H s 20 -0.657421 3 H s - 50 -0.656166 11 H s 8 0.582439 1 C py - 7 -0.496714 1 C px 35 0.453455 7 H s + 33 0.321315 6 C pz 29 0.296717 6 C pz + 18 0.264519 2 C pz 14 0.262821 2 C pz + 32 0.189859 6 C py 28 0.175342 6 C py + 17 0.156664 2 C py 13 0.155496 2 C py + 20 0.124914 3 H s 22 -0.125347 4 H s - Vector 20 Occ=0.000000D+00 E= 1.658919D-01 - MO Center= 5.4D-01, -2.1D-01, 1.6D-01, r^2= 5.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.568154D-02 + MO Center= 5.2D-01, -3.3D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.956399 7 H s 37 -0.956584 8 H s - 32 0.694713 6 C py 6 0.536422 1 C s - 8 0.536229 1 C py 45 -0.536525 10 C s - 24 0.515725 5 H s 52 -0.516000 12 H s - 46 0.419418 10 C px 31 0.399885 6 C px + 33 -0.544102 6 C pz 18 0.524673 2 C pz + 32 -0.321022 6 C py 14 0.318402 2 C pz + 17 0.310050 2 C py 29 -0.292012 6 C pz + 22 -0.260979 4 H s 39 0.260713 9 H s + 20 0.258721 3 H s 50 -0.258969 11 H s - Vector 21 Occ=0.000000D+00 E= 1.829006D-01 - MO Center= -7.2D-01, 4.0D-01, -2.2D-01, r^2= 6.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.199229D-01 + MO Center= -1.9D-01, 1.0D-02, -9.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.639463 1 C s 45 -1.639368 10 C s - 24 -0.812096 5 H s 52 0.811968 12 H s - 22 -0.761287 4 H s 39 0.759459 9 H s - 20 -0.753426 3 H s 50 0.755327 11 H s - 47 -0.342645 10 C py 7 -0.302986 1 C px + 6 1.236341 1 C s 45 1.236207 10 C s + 24 -0.696013 5 H s 52 -0.695937 12 H s + 30 0.662176 6 C s 20 -0.621352 3 H s + 22 -0.619883 4 H s 39 -0.619945 9 H s + 50 -0.621165 11 H s 35 -0.526075 7 H s - Vector 22 Occ=0.000000D+00 E= 1.944938D-01 - MO Center= 1.1D+00, -4.7D-01, 3.2D-01, r^2= 5.0D+00 + Vector 19 Occ=0.000000D+00 E= 1.580409D-01 + MO Center= -2.8D-01, 4.9D-02, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.848938 6 C s 35 -1.092129 7 H s - 37 -1.091719 8 H s 6 -0.819279 1 C s - 45 -0.819693 10 C s 24 0.718911 5 H s - 52 0.719104 12 H s 16 -0.407621 2 C px - 31 0.316266 6 C px 46 -0.259773 10 C px + 24 0.780481 5 H s 46 -0.783710 10 C px + 52 0.780233 12 H s 22 -0.664289 4 H s + 39 -0.665186 9 H s 20 -0.657397 3 H s + 50 -0.656156 11 H s 8 0.541625 1 C py + 35 0.453419 7 H s 37 0.453145 8 H s - Vector 23 Occ=0.000000D+00 E= 1.976087D-01 - MO Center= -1.0D+00, 5.3D-01, -3.1D-01, r^2= 4.2D+00 + Vector 20 Occ=0.000000D+00 E= 1.658895D-01 + MO Center= 6.1D-01, -3.7D-01, 3.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.940029 3 H s 22 -0.935684 4 H s - 39 0.935979 9 H s 50 -0.938763 11 H s - 9 0.915740 1 C pz 48 0.911402 10 C pz - 18 -0.537495 2 C pz 47 0.347278 10 C py - 8 0.342244 1 C py 5 0.262178 1 C pz + 35 0.956344 7 H s 37 -0.956557 8 H s + 32 0.640171 6 C py 6 0.536481 1 C s + 45 -0.536607 10 C s 24 0.515732 5 H s + 52 -0.515971 12 H s 8 0.493959 1 C py + 31 0.444502 6 C px 46 0.441997 10 C px - Vector 24 Occ=0.000000D+00 E= 2.036212D-01 - MO Center= -1.1D+00, 5.8D-01, -3.4D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.828987D-01 + MO Center= -5.8D-01, 2.0D-01, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.995429 3 H s 50 0.995326 11 H s - 22 -0.987591 4 H s 39 -0.989222 9 H s - 9 0.879400 1 C pz 48 -0.876987 10 C pz - 47 -0.335706 10 C py 8 0.330488 1 C py - 5 0.228314 1 C pz 44 -0.227136 10 C pz + 6 1.639456 1 C s 45 -1.639339 10 C s + 24 -0.812133 5 H s 52 0.811977 12 H s + 22 -0.761300 4 H s 39 0.759397 9 H s + 20 -0.753377 3 H s 50 0.755358 11 H s + 47 -0.316176 10 C py 7 -0.313343 1 C px - Vector 25 Occ=0.000000D+00 E= 2.354580D-01 - MO Center= 1.4D-01, -1.7D-02, 3.5D-02, r^2= 6.2D+00 + Vector 22 Occ=0.000000D+00 E= 1.944941D-01 + MO Center= 1.1D+00, -6.2D-01, 5.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.051987 5 H s 52 -1.052101 12 H s - 46 0.899424 10 C px 35 -0.748787 7 H s - 37 0.748868 8 H s 8 0.619361 1 C py - 7 -0.614060 1 C px 32 -0.533780 6 C py - 22 -0.496328 4 H s 39 0.497562 9 H s + 30 1.848965 6 C s 35 -1.092163 7 H s + 37 -1.091720 8 H s 6 -0.819271 1 C s + 45 -0.819742 10 C s 24 0.718828 5 H s + 52 0.719084 12 H s 16 -0.387188 2 C px + 31 0.300223 6 C px 46 -0.255172 10 C px - Vector 26 Occ=0.000000D+00 E= 2.484723D-01 - MO Center= -3.6D-01, 2.2D-01, -1.1D-01, r^2= 3.5D+00 + Vector 23 Occ=0.000000D+00 E= 1.976052D-01 + MO Center= -8.4D-01, 3.2D-01, -4.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.837180 2 C s 6 -1.078606 1 C s - 45 -1.078581 10 C s 47 1.019723 10 C py - 7 -0.849068 1 C px 30 -0.702395 6 C s - 8 -0.670896 1 C py 16 -0.617301 2 C px - 48 -0.373463 10 C pz 31 0.316555 6 C px + 20 0.940114 3 H s 22 -0.935734 4 H s + 39 0.935944 9 H s 50 -0.938660 11 H s + 9 0.833807 1 C pz 48 0.827095 10 C pz + 47 0.495955 10 C py 8 0.491432 1 C py + 18 -0.490204 2 C pz 17 -0.282147 2 C py - Vector 27 Occ=0.000000D+00 E= 3.447340D-01 - MO Center= 1.5D-01, -2.4D-02, 4.0D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.036190D-01 + MO Center= -9.4D-01, 3.6D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.968700 2 C py 7 1.293544 1 C px - 32 -1.240238 6 C py 47 1.199132 10 C py - 16 1.132524 2 C px 6 1.121729 1 C s - 45 -1.121789 10 C s 35 -1.105530 7 H s - 37 1.105543 8 H s 31 -0.713298 6 C px + 20 0.995390 3 H s 50 0.995357 11 H s + 22 -0.987489 4 H s 39 -0.989323 9 H s + 9 0.800402 1 C pz 48 -0.796260 10 C pz + 47 -0.478686 10 C py 8 0.473620 1 C py + 5 0.208042 1 C pz 44 -0.206087 10 C pz - Vector 28 Occ=0.000000D+00 E= 4.363891D-01 - MO Center= 9.8D-01, -4.3D-01, 2.9D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354564D-01 + MO Center= 2.3D-01, -1.9D-01, 1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.848960 6 C s 16 2.666764 2 C px - 31 2.503608 6 C px 15 2.338578 2 C s - 17 -1.288320 2 C py 32 -1.209450 6 C py - 8 0.900214 1 C py 18 0.803336 2 C pz - 46 -0.780628 10 C px 33 0.754270 6 C pz + 24 1.051965 5 H s 52 -1.052091 12 H s + 46 0.875945 10 C px 35 -0.748787 7 H s + 37 0.748862 8 H s 8 0.576473 1 C py + 7 -0.560025 1 C px 22 -0.496319 4 H s + 39 0.497571 9 H s 32 -0.491547 6 C py - Vector 29 Occ=0.000000D+00 E= 6.484037D-01 - MO Center= -5.1D-01, 3.0D-01, -1.6D-01, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.484646D-01 + MO Center= -2.3D-01, 2.9D-02, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.633300 1 C py 46 -0.624562 10 C px - 4 -0.495415 1 C py 42 0.461429 10 C px - 23 0.361275 5 H s 51 0.361265 12 H s - 27 -0.302506 6 C px 47 -0.284725 10 C py - 15 -0.266890 2 C s 43 0.258761 10 C py + 15 2.837142 2 C s 6 -1.078576 1 C s + 45 -1.078561 10 C s 47 0.940570 10 C py + 7 -0.885445 1 C px 30 -0.702446 6 C s + 8 -0.615359 1 C py 16 -0.585644 2 C px + 48 -0.520166 10 C pz 31 0.300326 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.447286D-01 + MO Center= 2.5D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.814431 2 C py 7 1.301662 1 C px + 16 1.258901 2 C px 32 -1.143185 6 C py + 6 1.121698 1 C s 45 -1.121767 10 C s + 35 -1.105564 7 H s 37 1.105570 8 H s + 47 1.109358 10 C py 18 -0.802540 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363870D-01 + MO Center= 1.0D+00, -5.7D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.848939 6 C s 16 -2.530072 2 C px + 31 -2.375292 6 C px 15 -2.338591 2 C s + 18 -1.254544 2 C pz 17 1.200578 2 C py + 33 -1.177863 6 C pz 32 1.127066 6 C py + 8 -0.831502 1 C py 46 0.808488 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.483988D-01 + MO Center= -3.8D-01, 1.0D-01, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.635566 10 C px 8 0.585557 1 C py + 42 0.473017 10 C px 4 -0.458028 1 C py + 23 0.361272 5 H s 51 0.361262 12 H s + 9 -0.356398 1 C pz 27 -0.286995 6 C px + 5 0.267762 1 C pz 15 -0.266888 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.927478D-01 + MO Center= -1.2D-02, -7.7D-02, -4.1D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.880734 1 C px 47 0.664315 10 C py + 32 -0.608637 6 C py 3 -0.551797 1 C px + 48 -0.466479 10 C pz 43 -0.439552 10 C py + 31 -0.425975 6 C px 17 0.395270 2 C py + 46 -0.381744 10 C px 34 -0.312098 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.018717D-01 + MO Center= 3.5D-01, -2.5D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.529331 6 C pz 48 0.507594 10 C pz + 9 0.499998 1 C pz 33 0.480874 6 C pz + 14 -0.478027 2 C pz 28 -0.317562 6 C py + 8 0.294821 1 C py 32 0.292366 6 C py + 47 0.286684 10 C py 13 -0.283479 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.101694D-01 + MO Center= -1.3D-01, -1.9D-02, -6.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.903776 2 C px 47 -0.854461 10 C py + 7 0.795291 1 C px 15 -0.722397 2 C s + 3 -0.582413 1 C px 8 0.565626 1 C py + 43 0.548477 10 C py 30 -0.520705 6 C s + 48 0.462702 10 C pz 18 0.448124 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.681687D-01 + MO Center= -3.6D-01, 8.7D-02, -1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884898 1 C pz 48 -0.885138 10 C pz + 8 0.521823 1 C py 47 -0.522066 10 C py + 5 -0.516753 1 C pz 44 0.516599 10 C pz + 21 -0.322251 4 H s 38 -0.321859 9 H s + 19 0.319667 3 H s 49 0.320083 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.129231D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.835816 6 C pz 29 -0.727189 6 C pz + 18 -0.500630 2 C pz 32 0.494889 6 C py + 28 -0.430041 6 C py 14 0.419330 2 C pz + 17 -0.294600 2 C py 13 0.247570 2 C py + 19 -0.242571 3 H s 21 0.242784 4 H s + + Vector 35 Occ=0.000000D+00 E= 8.423099D-01 + MO Center= -4.6D-02, -6.0D-02, -2.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.038175 2 C py 47 0.792197 10 C py + 7 0.754967 1 C px 16 0.717629 2 C px + 13 -0.604474 2 C py 8 0.504954 1 C py + 18 -0.453875 2 C pz 48 -0.441481 10 C pz + 12 -0.417777 2 C px 23 0.396993 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.485963D-01 + MO Center= 1.3D+00, -7.0D-01, 6.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.658187 6 C px 34 -0.649339 7 H s + 36 -0.649319 8 H s 30 0.532534 6 C s + 27 -0.469617 6 C px 12 -0.383344 2 C px + 7 0.333813 1 C px 33 0.325984 6 C pz + 32 -0.312482 6 C py 46 0.301212 10 C px + + Vector 37 Occ=0.000000D+00 E= 9.012785D-01 + MO Center= -1.2D-01, -2.7D-02, -5.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.808190 2 C px 30 -1.466210 6 C s + 46 -1.180558 10 C px 18 0.893181 2 C pz + 17 -0.859497 2 C py 8 0.847744 1 C py + 6 0.795401 1 C s 45 0.795408 10 C s + 9 -0.623640 1 C pz 24 0.606261 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.301791D-01 + MO Center= -1.4D-01, -1.5D-02, -6.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.252470 1 C pz 18 -1.250371 2 C pz + 48 1.246522 10 C pz 47 0.740559 10 C py + 8 0.733599 1 C py 17 -0.724393 2 C py + 14 0.564649 2 C pz 20 0.549858 3 H s + 22 -0.549675 4 H s 39 0.550839 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.717047D-01 + MO Center= -5.8D-01, 1.9D-01, -2.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.971539 2 C px 30 -0.770651 6 C s + 46 -0.513949 10 C px 19 0.490073 3 H s + 21 0.490294 4 H s 38 0.490188 9 H s + 49 0.490086 11 H s 18 0.481917 2 C pz + 17 -0.461088 2 C py 8 0.451092 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.940692D-01 + MO Center= 9.2D-02, -1.3D-01, 4.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.326918 10 C px 17 -1.060534 2 C py + 8 0.937825 1 C py 24 0.773098 5 H s + 52 -0.773136 12 H s 16 -0.730756 2 C px + 6 -0.703530 1 C s 45 0.703389 10 C s + 7 -0.698273 1 C px 9 -0.697754 1 C pz + + Vector 41 Occ=0.000000D+00 E= 1.043943D+00 + MO Center= -7.4D-01, 2.7D-01, -3.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.673186 2 C pz 20 0.657744 3 H s + 50 -0.657913 11 H s 22 -0.636580 4 H s + 39 0.635913 9 H s 19 -0.566758 3 H s + 21 0.564254 4 H s 38 -0.563971 9 H s + 49 0.566747 11 H s 14 -0.380832 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053022D+00 + MO Center= 9.5D-01, -5.3D-01, 4.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453158 6 C py 35 1.313889 7 H s + 37 -1.313894 8 H s 31 1.000357 6 C px + 46 -0.761775 10 C px 28 -0.723043 6 C py + 33 -0.626774 6 C pz 8 -0.539179 1 C py + 27 -0.499528 6 C px 24 -0.493638 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.076829D+00 + MO Center= -1.0D+00, 4.0D-01, -5.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.960140 3 H s 22 -0.960329 4 H s + 39 -0.958997 9 H s 50 0.961886 11 H s + 9 0.594508 1 C pz 21 0.587020 4 H s + 48 -0.587599 10 C pz 19 -0.582613 3 H s + 38 0.584949 9 H s 49 -0.585005 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.085551D+00 + MO Center= -8.2D-02, -4.4D-02, -4.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.763840 5 H s 51 -0.763672 12 H s + 24 -0.572653 5 H s 32 -0.569961 6 C py + 52 0.572435 12 H s 17 -0.526058 2 C py + 46 0.441607 10 C px 31 -0.394750 6 C px + 7 -0.364903 1 C px 16 -0.365814 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110004D+00 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942678 5 H s 52 0.942710 12 H s + 23 -0.764129 5 H s 51 -0.764252 12 H s + 31 0.643745 6 C px 35 -0.622663 7 H s + 37 -0.622650 8 H s 27 -0.404559 6 C px + 30 0.406557 6 C s 33 0.319280 6 C pz + + Vector 46 Occ=0.000000D+00 E= 1.143156D+00 + MO Center= -6.8D-01, 2.4D-01, -3.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.822199 5 H s 52 -0.822363 12 H s + 8 0.808607 1 C py 47 0.726444 10 C py + 46 0.614546 10 C px 6 -0.541369 1 C s + 45 0.541413 10 C s 19 -0.481583 3 H s + 49 0.480799 11 H s 21 -0.477422 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167225D+00 + MO Center= 2.6D-01, -2.1D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738705 2 C px 30 -1.651562 6 C s + 31 1.395041 6 C px 18 1.357969 2 C pz + 17 -1.299593 2 C py 35 -0.731823 7 H s + 37 -0.731823 8 H s 15 0.721884 2 C s + 33 0.691825 6 C pz 6 0.667108 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423008D+00 + MO Center= 4.8D-01, -3.1D-01, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.277882 6 C s 26 -1.249040 6 C s + 11 -0.929925 2 C s 15 0.902998 2 C s + 16 -0.771026 2 C px 35 -0.608780 7 H s + 37 -0.608799 8 H s 2 -0.542064 1 C s + 41 -0.542047 10 C s 6 0.515938 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.516258D+00 + MO Center= 6.5D-01, -3.9D-01, 3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.112877 2 C py 32 -2.170760 6 C py + 16 2.158301 2 C px 31 -1.505061 6 C px + 6 1.379555 1 C s 18 -1.373819 2 C pz + 45 -1.379574 10 C s 33 0.957944 6 C pz + 7 0.867949 1 C px 35 -0.731870 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743790D+00 + MO Center= 4.3D-01, -2.8D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.751942 6 C s 6 -1.887561 1 C s + 45 -1.887427 10 C s 15 -1.828967 2 C s + 16 -1.646064 2 C px 26 -1.316006 6 C s + 31 -0.983163 6 C px 2 0.937520 1 C s + 41 0.937490 10 C s 18 -0.816175 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912787D+00 + MO Center= 2.3D-02, -9.3D-02, 1.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.924811 2 C s 6 -2.694812 1 C s + 45 -2.694535 10 C s 30 -2.158552 6 C s + 11 -1.618834 2 C s 2 0.962786 1 C s + 41 0.962682 10 C s 7 -0.613490 1 C px + 31 0.574891 6 C px 24 0.497128 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.030863D+00 + MO Center= -5.1D-01, 1.6D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.052497 1 C s 45 -4.052733 10 C s + 17 2.258618 2 C py 16 1.567047 2 C px + 2 -1.489509 1 C s 41 1.489606 10 C s + 18 -0.998903 2 C pz 32 -0.862376 6 C py + 7 0.751202 1 C px 47 0.728262 10 C py center of mass -------------- - x = -0.04465948 y = 0.11425303 z = -0.02457784 + x = 0.15366538 y = -0.22704782 z = 0.07865069 moments of inertia (a.u.) ------------------ - 214.864052801855 -13.924869696519 -16.218518871820 - -13.924869696519 226.005612191769 61.139157299211 - -16.218518871820 61.139157299211 368.591663805677 + 217.564058814990 -23.319174491866 -24.047342730526 + -23.319174491866 250.626304148945 79.489423959135 + -24.047342730526 79.489423959135 341.270965835365 Multipole analysis of the density --------------------------------- @@ -58514,19 +96148,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.171523 1.255380 1.255380 -2.682283 - 1 0 1 0 0.082902 -2.089326 -2.089326 4.261555 - 1 0 0 1 -0.051637 0.556097 0.556097 -1.163831 + 1 1 0 0 -0.162631 -1.945475 -1.945475 3.728319 + 1 0 1 0 0.077210 3.389241 3.389241 -6.701272 + 1 0 0 1 -0.080618 -1.004025 -1.004025 1.927432 - 2 2 0 0 -19.026273 -71.166741 -71.166741 123.307210 - 2 1 1 0 0.144076 -4.593463 -4.593463 9.331001 - 2 1 0 1 0.166222 -4.866138 -4.866138 9.898497 - 2 0 2 0 -19.109539 -68.493945 -68.493945 117.878351 - 2 0 1 1 -0.650230 19.075141 19.075141 -38.800512 - 2 0 0 2 -20.632016 -23.759342 -23.759342 26.886668 + 2 2 0 0 -19.115634 -70.543059 -70.543059 121.970485 + 2 1 1 0 0.313433 -7.237220 -7.237220 14.787872 + 2 1 0 1 0.211774 -7.272609 -7.272609 14.756992 + 2 0 2 0 -19.423037 -61.263371 -61.263371 103.103704 + 2 0 1 1 -0.809943 24.899839 24.899839 -50.609621 + 2 0 0 2 -20.362629 -32.239903 -32.239903 44.117177 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -58547,30 +96242,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.373832 -1.350703 0.245292 0.000016 -0.000050 0.000038 - 2 C 0.128791 0.030444 0.027624 -0.000009 0.000002 -0.000000 - 3 H -3.298446 -1.472947 -1.608882 -0.000015 0.000036 0.000007 - 4 H -3.660842 -0.323650 1.508957 0.000002 0.000005 -0.000009 - 5 H -2.117523 -3.265577 0.981043 -0.000004 0.000003 -0.000018 - 6 C 2.320348 -1.028270 0.687874 0.000002 -0.000001 0.000004 - 7 H 2.415486 -2.943883 1.416574 -0.000010 -0.000009 0.000001 - 8 H 4.098253 -0.017500 0.523464 0.000003 0.000013 -0.000003 - 9 H -0.875365 2.699695 -2.896055 -0.000011 -0.000002 0.000006 - 10 C -0.041788 2.703039 -0.995220 0.000061 0.000012 -0.000014 - 11 H -1.266293 3.865000 0.212380 -0.000026 -0.000014 -0.000021 - 12 H 1.821328 3.593354 -1.094735 -0.000010 0.000004 0.000009 + 1 C -2.246040 -1.571469 0.357781 0.000012 -0.000042 0.000048 + 2 C 0.318232 -0.305158 0.160203 -0.000008 0.000002 0.000000 + 3 H -3.002323 -1.976804 -1.532076 -0.000015 0.000037 -0.000000 + 4 H -3.601347 -0.319255 1.308141 0.000002 0.000002 -0.000010 + 5 H -2.132970 -3.343769 1.416049 -0.000003 -0.000001 -0.000018 + 6 C 2.397475 -1.291763 1.191262 -0.000004 0.000004 -0.000001 + 7 H 2.350780 -3.062134 2.227234 -0.000009 -0.000011 0.000002 + 8 H 4.221225 -0.364609 1.036495 0.000007 0.000013 -0.000005 + 9 H -0.310505 1.866686 -3.241107 -0.000011 -0.000001 0.000005 + 10 C 0.346283 2.164673 -1.294862 0.000062 0.000007 -0.000006 + 11 H -0.936438 3.539139 -0.415468 -0.000024 -0.000017 -0.000022 + 12 H 2.244201 2.981781 -1.358139 -0.000010 0.000007 0.000007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 10 energy= -156.373243 + string: finished bead 10 energy= -156.373243 string: iteration # 1 - string: = 4.8408283571753103E-003 - string: = 4.8408283571753103E-003 + string: Fixed Point step + string: = 2.1298915451842164E-003 + string: = 2.1298915451842164E-003 string: running bead 2 NWChem DFT Module @@ -58580,6 +96276,16 @@ string: finished bead 10 energy= -156.373243 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -58596,9 +96302,9 @@ string: finished bead 10 energy= -156.373243 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -58627,7 +96333,7 @@ string: finished bead 10 energy= -156.373243 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -58639,314 +96345,573 @@ string: finished bead 10 energy= -156.373243 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 407.8 - Time prior to 1st pass: 407.8 + Time after variat. SCF: 69.9 + Time prior to 1st pass: 69.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.923D+05 #integrals = 8.778D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3672888198 -2.76D+02 4.63D-04 4.78D-04 408.4 - d= 0,ls=0.0,diis 2 -156.3673886091 -9.98D-05 1.05D-04 1.05D-05 408.7 - d= 0,ls=0.0,diis 3 -156.3673891703 -5.61D-07 4.76D-05 1.12D-05 409.0 - d= 0,ls=0.0,diis 4 -156.3673905696 -1.40D-06 9.80D-06 1.50D-07 409.3 - d= 0,ls=0.0,diis 5 -156.3673905738 -4.21D-09 4.96D-06 1.28D-07 409.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3673905907 -1.69D-08 7.13D-07 6.84D-10 409.9 - d= 0,ls=0.0,diis 7 -156.3673905908 -1.17D-10 2.38D-07 5.00D-11 410.2 + d= 0,ls=0.0,diis 1 -156.3671593748 -2.77D+02 3.94D-04 4.08D-04 70.0 + d= 0,ls=0.0,diis 2 -156.3672132490 -5.39D-05 1.73D-04 6.50D-05 70.0 + d= 0,ls=0.0,diis 3 -156.3672177216 -4.47D-06 7.50D-05 3.04D-05 70.1 + d= 0,ls=0.0,diis 4 -156.3672214548 -3.73D-06 1.46D-05 6.08D-07 70.1 + d= 0,ls=0.0,diis 5 -156.3672215211 -6.62D-08 4.80D-06 1.20D-07 70.1 - Total DFT energy = -156.367390590827 - One electron energy = -446.091623520979 - Coulomb energy = 194.325129275123 - Exchange-Corr. energy = -24.608938964542 - Nuclear repulsion energy = 120.008042619571 + Total DFT energy = -156.367221521057 + One electron energy = -446.809059487394 + Coulomb energy = 194.692438340954 + Exchange-Corr. energy = -24.627456414752 + Nuclear repulsion energy = 120.376856040135 - Numeric. integr. density = 31.999998453174 + Numeric. integr. density = 32.000002977842 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009781D+01 - MO Center= 5.5D-02, 1.5D+00, 4.4D-03, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012514D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985188 10 C s + 10 0.985375 2 C s 11 0.110331 2 C s + 15 -0.096979 2 C s 30 0.034080 6 C s + 1 -0.027758 1 C s - Vector 5 Occ=2.000000D+00 E=-8.078538D-01 - MO Center= 4.0D-02, 5.3D-02, 1.2D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011207D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 6.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.332412 2 C s 30 0.249454 6 C s - 6 0.226833 1 C s 45 0.194317 10 C s - 11 0.171014 2 C s 10 -0.162625 2 C s + 1 0.983618 1 C s 2 0.112543 1 C s + 6 -0.095839 1 C s 40 -0.068665 10 C s + 10 0.025905 2 C s - Vector 6 Occ=2.000000D+00 E=-6.916968D-01 - MO Center= -2.9D-01, -5.7D-01, 3.2D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.010821D+01 + MO Center= 1.9D-01, 1.1D+00, -6.3D-01, r^2= 6.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.508807 1 C s 30 -0.411388 6 C s - 1 -0.165993 1 C s 2 0.156751 1 C s + 40 0.983642 10 C s 41 0.112424 10 C s + 45 -0.094902 10 C s 1 0.067331 1 C s - Vector 7 Occ=2.000000D+00 E=-6.787004D-01 - MO Center= 1.9D-01, 4.1D-01, 1.7D-04, r^2= 2.7D+00 + Vector 4 Occ=2.000000D+00 E=-1.009669D+01 + MO Center= 1.3D+00, -6.9D-01, 6.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.415304 10 C s 30 -0.346242 6 C s - 6 -0.217754 1 C s 13 0.199646 2 C py - 41 0.173474 10 C s 40 -0.165023 10 C s + 25 0.985161 6 C s 26 0.106688 6 C s + 30 -0.082203 6 C s 15 0.025914 2 C s - Vector 8 Occ=2.000000D+00 E=-5.177648D-01 - MO Center= 3.7D-02, 4.4D-01, 2.7D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.096534D-01 + MO Center= 1.2D-01, -9.3D-02, 3.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.470823 2 C s 45 -0.277123 10 C s - 43 -0.209365 10 C py 30 -0.202186 6 C s - 6 -0.186139 1 C s 3 0.150615 1 C px + 15 0.331900 2 C s 45 0.251502 10 C s + 6 0.226362 1 C s 30 0.191721 6 C s + 11 0.171044 2 C s 10 -0.162715 2 C s + 26 0.110989 6 C s 40 -0.105310 10 C s + 41 0.103982 10 C s 25 -0.100414 6 C s - Vector 9 Occ=2.000000D+00 E=-4.514537D-01 - MO Center= 1.3D-02, 4.3D-01, 5.3D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.933813D-01 + MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.269658 10 C px 12 0.197968 2 C px - 46 0.172452 10 C px 4 -0.165461 1 C py - 28 0.161991 6 C py 49 -0.152281 11 H s + 6 0.511713 1 C s 45 -0.405862 10 C s + 1 -0.167351 1 C s 2 0.158181 1 C s + 40 0.132392 10 C s 41 -0.124232 10 C s + 13 -0.102141 2 C py 23 0.102301 5 H s + 12 -0.100347 2 C px 19 0.094824 3 H s - Vector 10 Occ=2.000000D+00 E=-4.446503D-01 - MO Center= 5.4D-02, 1.8D-01, 1.5D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.795780D-01 + MO Center= 5.1D-01, -1.3D-01, 1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.228017 2 C py 43 -0.222890 10 C py - 27 0.203661 6 C px 3 -0.181902 1 C px - 17 0.156794 2 C py 36 0.150427 8 H s + 30 0.414630 6 C s 45 -0.349777 10 C s + 6 -0.210392 1 C s 26 0.173536 6 C s + 25 -0.165157 6 C s 12 0.152758 2 C px + 40 0.114081 10 C s 41 -0.109227 10 C s + 13 -0.098673 2 C py 34 0.098938 7 H s - Vector 11 Occ=2.000000D+00 E=-4.383997D-01 - MO Center= 1.8D-01, -6.6D-01, -4.6D-02, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.186720D-01 + MO Center= 4.3D-01, -2.5D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.272556 6 C pz 5 0.200070 1 C pz - 33 0.197520 6 C pz 38 -0.171701 9 H s - 39 -0.150332 9 H s + 15 0.470093 2 C s 30 -0.277056 6 C s + 45 -0.203206 10 C s 6 -0.183912 1 C s + 27 -0.178748 6 C px 3 0.149789 1 C px + 43 -0.145503 10 C py 11 0.137262 2 C s + 10 -0.133842 2 C s 36 -0.126859 8 H s - Vector 12 Occ=2.000000D+00 E=-3.896408D-01 - MO Center= -4.1D-01, -9.1D-01, -4.5D-02, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-4.529019D-01 + MO Center= 4.1D-01, -2.7D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.312533 1 C pz 9 0.248845 1 C pz - 29 -0.233167 6 C pz 19 -0.197919 3 H s - 33 -0.189629 6 C pz 20 -0.182729 3 H s - 23 0.152075 5 H s + 28 0.220629 6 C py 3 -0.161952 1 C px + 34 -0.157773 7 H s 12 0.138443 2 C px + 32 0.137193 6 C py 43 -0.135840 10 C py + 13 0.131140 2 C py 36 0.129082 8 H s + 35 -0.125802 7 H s 42 0.122669 10 C px - Vector 13 Occ=2.000000D+00 E=-3.702511D-01 - MO Center= -6.4D-01, -1.8D-02, 1.3D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.457414D-01 + MO Center= 2.3D-01, -1.3D-01, 8.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.285577 1 C py 8 0.226479 1 C py - 21 0.197178 4 H s 42 0.186412 10 C px - 22 0.184321 4 H s + 27 0.192012 6 C px 42 -0.176642 10 C px + 4 0.175236 1 C py 12 -0.175800 2 C px + 51 -0.150518 12 H s 23 -0.145170 5 H s + 43 -0.145256 10 C py 30 0.143702 6 C s + 46 -0.129408 10 C px 5 -0.128598 1 C pz - Vector 14 Occ=2.000000D+00 E=-3.575009D-01 - MO Center= 6.8D-01, -3.0D-01, -5.0D-03, r^2= 2.8D+00 + Vector 11 Occ=2.000000D+00 E=-4.389307D-01 + MO Center= -3.7D-01, 2.8D-01, -3.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.273642 6 C py 13 -0.236839 2 C py - 32 0.222955 6 C py 43 0.208976 10 C py - 37 0.190752 8 H s 36 0.188980 8 H s + 44 0.240725 10 C pz 38 -0.171230 9 H s + 48 0.170379 10 C pz 4 0.157026 1 C py + 39 -0.149605 9 H s 5 0.140097 1 C pz + 21 0.132527 4 H s 49 0.124402 11 H s + 13 0.118830 2 C py 22 0.118771 4 H s - Vector 15 Occ=2.000000D+00 E=-3.327559D-01 - MO Center= 5.7D-02, 2.8D-01, 1.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.896403D-01 + MO Center= -8.8D-01, -6.3D-02, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.289810 2 C px 3 -0.219722 1 C px - 27 -0.216291 6 C px 16 0.202964 2 C px - 42 -0.183764 10 C px 7 -0.179185 1 C px - 50 0.170716 11 H s 28 0.168029 6 C py - 31 -0.166792 6 C px 46 -0.156313 10 C px + 5 0.285934 1 C pz 9 0.227818 1 C pz + 19 -0.197011 3 H s 44 -0.183066 10 C pz + 20 -0.181317 3 H s 21 0.152556 4 H s + 48 -0.146501 10 C pz 43 -0.143626 10 C py + 38 0.142119 9 H s 49 -0.139709 11 H s - Vector 16 Occ=2.000000D+00 E=-2.405777D-01 - MO Center= 2.0D-02, 6.6D-01, 3.4D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.711178D-01 + MO Center= -3.3D-01, -5.7D-01, 2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376347 10 C pz 44 0.348545 10 C pz - 18 0.315463 2 C pz 14 0.309727 2 C pz + 4 0.212712 1 C py 23 -0.198088 5 H s + 27 -0.196600 6 C px 24 -0.184151 5 H s + 8 0.173160 1 C py 3 -0.170434 1 C px + 36 -0.143361 8 H s 37 -0.142684 8 H s + 5 -0.140448 1 C pz 21 0.139866 4 H s - Vector 17 Occ=0.000000D+00 E= 3.852254D-02 - MO Center= -2.1D-02, 5.7D-01, 5.6D-03, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.585326D-01 + MO Center= 1.9D-01, 5.3D-01, -2.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.640167 10 C pz 18 0.630718 2 C pz - 14 0.377289 2 C pz 20 0.343891 3 H s - 44 -0.337588 10 C pz 39 0.275748 9 H s - 24 -0.214332 5 H s 35 -0.207310 7 H s + 42 0.273785 10 C px 12 -0.240015 2 C px + 46 0.228311 10 C px 52 0.191000 12 H s + 3 0.189092 1 C px 51 0.189865 12 H s + 27 0.160189 6 C px 16 -0.149312 2 C px + 7 0.145120 1 C px 50 -0.137572 11 H s - Vector 18 Occ=0.000000D+00 E= 1.178848D-01 - MO Center= 4.0D-02, -4.2D-01, -2.7D-02, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.336599D-01 + MO Center= 3.3D-01, -1.8D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.230652 1 C s 30 1.234413 6 C s - 39 -0.683103 9 H s 24 -0.664513 5 H s - 35 -0.649570 7 H s 20 -0.639173 3 H s - 45 0.630795 10 C s 37 -0.626647 8 H s - 22 -0.620747 4 H s 52 -0.521195 12 H s + 13 0.261839 2 C py 43 -0.218679 10 C py + 17 0.180976 2 C py 44 0.181249 10 C pz + 35 0.174341 7 H s 47 -0.166221 10 C py + 28 -0.162548 6 C py 3 -0.157153 1 C px + 34 0.157132 7 H s 4 -0.153521 1 C py - Vector 19 Occ=0.000000D+00 E= 1.541305D-01 - MO Center= 2.4D-01, -2.4D-01, 1.8D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.404290D-01 + MO Center= 6.0D-01, -3.7D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.867681 8 H s 22 0.817464 4 H s - 32 -0.733031 6 C py 35 -0.679858 7 H s - 8 -0.674528 1 C py 39 -0.661728 9 H s - 52 0.550057 12 H s 24 -0.530245 5 H s - 47 -0.472050 10 C py 20 -0.436561 3 H s + 33 0.326088 6 C pz 29 0.300081 6 C pz + 18 0.284704 2 C pz 14 0.276021 2 C pz + 32 0.189337 6 C py 28 0.178755 6 C py + 39 0.135086 9 H s 17 0.130645 2 C py + 13 0.129687 2 C py 20 0.127259 3 H s - Vector 20 Occ=0.000000D+00 E= 1.687688D-01 - MO Center= -1.9D-01, 7.3D-01, 1.1D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.930627D-02 + MO Center= 5.1D-01, -3.7D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.012484 11 H s 52 -0.931221 12 H s - 46 0.846114 10 C px 22 0.720938 4 H s - 7 0.667366 1 C px 31 0.491473 6 C px - 37 -0.489249 8 H s 24 -0.425099 5 H s - 35 0.384852 7 H s 6 0.357165 1 C s + 18 0.547037 2 C pz 33 -0.549133 6 C pz + 20 0.347145 3 H s 14 0.329106 2 C pz + 32 -0.328582 6 C py 17 0.293385 2 C py + 29 -0.287388 6 C pz 39 0.278296 9 H s + 22 -0.216969 4 H s 50 -0.205959 11 H s - Vector 21 Occ=0.000000D+00 E= 1.831651D-01 - MO Center= -2.0D-01, -8.7D-01, 6.6D-03, r^2= 5.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.192134D-01 + MO Center= -2.4D-01, 6.6D-02, -1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.796755 1 C s 30 -1.510484 6 C s - 24 -0.906055 5 H s 20 -0.860245 3 H s - 39 0.748742 9 H s 37 0.707798 8 H s - 22 -0.704144 4 H s 35 0.704499 7 H s - 16 0.284663 2 C px 31 -0.260652 6 C px + 6 1.250620 1 C s 45 1.229395 10 C s + 39 -0.674151 9 H s 22 -0.670458 4 H s + 20 -0.640155 3 H s 24 -0.637905 5 H s + 30 0.638995 6 C s 50 -0.640436 11 H s + 52 -0.639594 12 H s 37 -0.533371 8 H s - Vector 22 Occ=0.000000D+00 E= 1.907814D-01 - MO Center= 6.6D-02, -3.0D-01, -1.8D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.559421D-01 + MO Center= -1.8D-02, 1.9D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.978265 10 C s 39 0.931165 9 H s - 33 0.878210 6 C pz 35 -0.752565 7 H s - 20 0.728790 3 H s 9 0.721569 1 C pz - 24 -0.705620 5 H s 52 -0.632922 12 H s - 50 -0.603531 11 H s 30 -0.513134 6 C s + 52 0.879247 12 H s 46 -0.806356 10 C px + 24 0.793850 5 H s 39 -0.669146 9 H s + 50 -0.664342 11 H s 22 -0.580054 4 H s + 37 0.556962 8 H s 8 0.478590 1 C py + 20 -0.478806 3 H s 30 -0.441093 6 C s - Vector 23 Occ=0.000000D+00 E= 1.994138D-01 - MO Center= 9.1D-02, 4.9D-01, 1.7D-01, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.700768D-01 + MO Center= 5.5D-01, -5.5D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.548578 10 C s 50 -0.931586 11 H s - 30 -0.874981 6 C s 52 -0.871803 12 H s - 37 0.701359 8 H s 24 0.645888 5 H s - 9 -0.623421 1 C pz 35 0.604305 7 H s - 6 -0.569999 1 C s 33 -0.525358 6 C pz + 35 1.009301 7 H s 37 -0.950923 8 H s + 24 0.754067 5 H s 32 0.682759 6 C py + 8 0.639718 1 C py 52 -0.498295 12 H s + 31 0.400046 6 C px 22 -0.394863 4 H s + 46 0.386472 10 C px 50 0.373735 11 H s - Vector 24 Occ=0.000000D+00 E= 2.087009D-01 - MO Center= -1.1D-01, -1.1D+00, -1.7D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.851844D-01 + MO Center= -7.6D-01, 1.2D-01, -3.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.121529 3 H s 39 -1.028362 9 H s - 9 0.967620 1 C pz 35 0.949596 7 H s - 33 -0.944465 6 C pz 24 -0.846051 5 H s - 15 0.319540 2 C s 5 0.249072 1 C pz - 30 -0.247584 6 C s 37 0.243385 8 H s + 6 1.815475 1 C s 45 -1.564831 10 C s + 22 -0.902064 4 H s 20 -0.841492 3 H s + 39 0.816508 9 H s 24 -0.714003 5 H s + 50 0.715060 11 H s 52 0.692019 12 H s + 7 -0.306002 1 C px 48 0.239550 10 C pz - Vector 25 Occ=0.000000D+00 E= 2.354952D-01 - MO Center= -9.1D-02, 2.5D-01, 1.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.921864D-01 + MO Center= -4.2D-02, -2.9D-02, -2.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.094645 4 H s 37 -0.989456 8 H s - 32 0.872527 6 C py 8 -0.854899 1 C py - 50 -0.840496 11 H s 52 0.673551 12 H s - 46 -0.627078 10 C px 30 0.606325 6 C s - 24 -0.602396 5 H s 35 0.578713 7 H s + 30 1.029822 6 C s 39 0.907029 9 H s + 50 -0.773710 11 H s 20 0.727500 3 H s + 37 -0.663738 8 H s 22 -0.656690 4 H s + 48 0.643678 10 C pz 35 -0.630301 7 H s + 8 0.518506 1 C py 47 0.515168 10 C py - Vector 26 Occ=0.000000D+00 E= 2.561101D-01 - MO Center= -7.5D-02, -3.4D-01, -7.8D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.006110D-01 + MO Center= 4.0D-01, -1.7D-01, 3.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.868755 2 C s 30 -1.096967 6 C s - 6 -1.087883 1 C s 31 1.084673 6 C px - 7 -0.981206 1 C px 45 -0.740500 10 C s - 17 -0.698635 2 C py 8 -0.565577 1 C py - 47 0.370933 10 C py 39 0.359547 9 H s + 30 1.519655 6 C s 35 -0.924101 7 H s + 45 -0.863207 10 C s 37 -0.840502 8 H s + 52 0.694668 12 H s 22 0.687851 4 H s + 50 0.621311 11 H s 9 -0.602681 1 C pz + 6 -0.570874 1 C s 20 -0.548591 3 H s - Vector 27 Occ=0.000000D+00 E= 3.448533D-01 - MO Center= 9.4D-02, 2.3D-01, 1.1D-02, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.099529D-01 + MO Center= -8.8D-01, 2.1D-01, -5.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.365855 2 C px 46 -1.498690 10 C px - 30 -1.237733 6 C s 52 1.154043 12 H s - 6 1.136894 1 C s 50 -1.105797 11 H s - 7 0.965892 1 C px 31 0.964322 6 C px - 32 -0.949690 6 C py 8 0.918986 1 C py + 20 1.123450 3 H s 39 -1.010942 9 H s + 50 0.975022 11 H s 9 0.889388 1 C pz + 22 -0.867948 4 H s 48 -0.795684 10 C pz + 47 -0.490218 10 C py 8 0.321999 1 C py + 15 0.303331 2 C s 45 -0.278878 10 C s - Vector 28 Occ=0.000000D+00 E= 4.343616D-01 - MO Center= 5.3D-02, 1.2D+00, 2.2D-03, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.375927D-01 + MO Center= 2.0D-01, -2.4D-01, 2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.109974 2 C py 45 -2.930915 10 C s - 47 2.874585 10 C py 15 2.340685 2 C s - 31 -0.900074 6 C px 7 0.849669 1 C px - 37 0.650283 8 H s 22 0.603802 4 H s - 6 0.456926 1 C s 8 -0.434136 1 C py + 24 1.096424 5 H s 52 -0.998543 12 H s + 35 -0.861250 7 H s 46 0.822773 10 C px + 37 0.682304 8 H s 8 0.670154 1 C py + 22 -0.603724 4 H s 50 0.591988 11 H s + 45 0.574235 10 C s 32 -0.493720 6 C py - Vector 29 Occ=0.000000D+00 E= 6.496872D-01 - MO Center= -2.8D-02, -5.7D-01, 2.2D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.590125D-01 + MO Center= -2.5D-01, -3.0D-02, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.624374 6 C px 8 0.498317 1 C py - 7 -0.486944 1 C px 27 -0.465850 6 C px - 3 0.432403 1 C px 21 -0.361441 4 H s - 36 -0.357240 8 H s 15 0.329616 2 C s - 43 0.328630 10 C py 32 0.309856 6 C py + 15 2.917748 2 C s 45 -1.140044 10 C s + 6 -1.074558 1 C s 47 1.012484 10 C py + 7 -0.994780 1 C px 30 -0.761112 6 C s + 16 -0.600553 2 C px 8 -0.561686 1 C py + 46 0.371613 10 C px 39 0.362824 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.470608D-01 + MO Center= 2.8D-01, -1.2D-01, 8.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.811993 2 C py 16 1.406609 2 C px + 7 1.297732 1 C px 45 -1.262640 10 C s + 32 -1.238014 6 C py 47 1.163318 10 C py + 37 1.154659 8 H s 6 1.144818 1 C s + 35 -1.101991 7 H s 18 -0.764819 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.352666D-01 + MO Center= 1.1D+00, -5.8D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.951964 6 C s 16 -2.605237 2 C px + 31 -2.470142 6 C px 15 -2.333997 2 C s + 17 1.310162 2 C py 18 -1.163820 2 C pz + 32 1.145448 6 C py 33 -0.986149 6 C pz + 8 -0.860840 1 C py 46 0.833869 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490843D-01 + MO Center= -4.2D-01, 9.9D-02, -1.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.582483 10 C px 8 0.577202 1 C py + 4 -0.456988 1 C py 42 0.455224 10 C px + 47 -0.377904 10 C py 9 -0.366674 1 C pz + 23 0.368105 5 H s 51 0.356173 12 H s + 15 -0.335829 2 C s 27 -0.291855 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.888456D-01 + MO Center= -3.4D-01, -5.4D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.051466 1 C px 3 -0.696586 1 C px + 16 0.620825 2 C px 32 -0.535415 6 C py + 46 -0.454353 10 C px 31 -0.416730 6 C px + 6 0.350003 1 C s 48 -0.345370 10 C pz + 15 -0.332292 2 C s 27 0.319180 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.060072D-01 + MO Center= 4.0D-01, -1.6D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.741934 10 C py 29 -0.615993 6 C pz + 9 0.588316 1 C pz 33 0.571564 6 C pz + 14 -0.411787 2 C pz 43 -0.376790 10 C py + 17 0.329505 2 C py 5 -0.289516 1 C pz + 49 -0.271747 11 H s 19 0.263327 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.208023D-01 + MO Center= 1.7D-01, 2.9D-01, -1.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.777013 10 C py 16 0.765587 2 C px + 8 0.605953 1 C py 48 0.606326 10 C pz + 43 0.554647 10 C py 15 -0.550334 2 C s + 7 0.525750 1 C px 30 -0.483630 6 C s + 44 -0.478834 10 C pz 18 0.419931 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.631846D-01 + MO Center= -2.6D-01, 1.7D-01, -1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.939640 10 C pz 9 -0.699083 1 C pz + 47 0.636370 10 C py 44 -0.595641 10 C pz + 8 -0.569512 1 C py 5 0.437900 1 C pz + 18 -0.362469 2 C pz 38 0.348934 9 H s + 19 -0.337457 3 H s 21 0.313393 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.178015D-01 + MO Center= 5.6D-01, -2.4D-01, 3.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.645439 6 C pz 17 -0.630506 2 C py + 16 0.602619 2 C px 30 -0.598129 6 C s + 29 -0.573176 6 C pz 32 0.563420 6 C py + 28 -0.500372 6 C py 48 -0.472163 10 C pz + 9 -0.384215 1 C pz 45 0.330036 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.453149D-01 + MO Center= 4.2D-01, 2.1D-02, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.933297 2 C px 30 -0.713813 6 C s + 13 -0.628933 2 C py 17 0.619961 2 C py + 47 0.592078 10 C py 8 0.539884 1 C py + 9 -0.501187 1 C pz 34 0.445598 7 H s + 6 0.418783 1 C s 33 -0.419452 6 C pz + + Vector 36 Occ=0.000000D+00 E= 8.547037D-01 + MO Center= 9.1D-01, -4.2D-01, 4.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.651001 1 C px 36 -0.649763 8 H s + 12 -0.607247 2 C px 16 0.537048 2 C px + 17 0.499257 2 C py 31 0.463552 6 C px + 34 -0.426857 7 H s 30 0.421895 6 C s + 27 -0.384704 6 C px 33 0.322034 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.813705D-01 + MO Center= -1.3D-01, -4.4D-01, 2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.563474 2 C pz 9 -0.968602 1 C pz + 30 -0.878903 6 C s 16 0.866632 2 C px + 45 0.760705 10 C s 46 -0.688729 10 C px + 17 -0.667583 2 C py 14 -0.658714 2 C pz + 7 -0.566138 1 C px 47 -0.545517 10 C py + + Vector 38 Occ=0.000000D+00 E= 9.311344D-01 + MO Center= -1.8D-01, -6.5D-02, -6.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.213733 1 C py 16 1.173038 2 C px + 17 -1.165297 2 C py 48 1.012084 10 C pz + 30 -0.878518 6 C s 46 -0.792069 10 C px + 9 0.728055 1 C pz 22 -0.704917 4 H s + 47 0.701316 10 C py 50 -0.686420 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.840870D-01 + MO Center= -6.9D-01, -5.0D-02, -2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.866110 2 C px 30 -0.796258 6 C s + 18 0.720564 2 C pz 9 -0.616733 1 C pz + 20 -0.605415 3 H s 19 0.555581 3 H s + 8 0.541113 1 C py 17 -0.520157 2 C py + 21 0.484427 4 H s 38 0.460261 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.957240D-01 + MO Center= 2.4D-01, 1.6D-01, -1.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.488440 10 C px 17 -1.015042 2 C py + 16 -0.996322 2 C px 52 -0.933675 12 H s + 6 -0.826407 1 C s 9 -0.747558 1 C pz + 8 0.728690 1 C py 42 -0.709015 10 C px + 37 -0.704423 8 H s 45 0.678181 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.044671D+00 + MO Center= -6.7D-01, -7.3D-02, -2.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.868297 3 H s 18 0.669707 2 C pz + 19 -0.647321 3 H s 50 -0.538374 11 H s + 21 0.529144 4 H s 37 -0.525789 8 H s + 22 -0.519624 4 H s 39 0.509767 9 H s + 31 0.491366 6 C px 49 0.479680 11 H s + + Vector 42 Occ=0.000000D+00 E= 1.059028D+00 + MO Center= 6.6D-01, -4.6D-01, 4.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.403909 6 C py 37 -1.256148 8 H s + 35 1.228931 7 H s 31 0.941707 6 C px + 46 -0.822382 10 C px 22 0.750777 4 H s + 28 -0.685614 6 C py 8 -0.622180 1 C py + 33 -0.552919 6 C pz 52 0.552899 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.087672D+00 + MO Center= -2.5D-01, -2.4D-01, -1.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.812928 5 H s 51 -0.696953 12 H s + 24 -0.627298 5 H s 46 0.516882 10 C px + 16 -0.489197 2 C px 17 -0.470178 2 C py + 52 0.465836 12 H s 32 -0.429295 6 C py + 39 -0.399525 9 H s 31 -0.387713 6 C px + + Vector 44 Occ=0.000000D+00 E= 1.089724D+00 + MO Center= -6.5D-01, 4.8D-01, -5.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.096282 9 H s 50 -0.861041 11 H s + 22 0.829096 4 H s 20 -0.796053 3 H s + 38 -0.685844 9 H s 49 0.600557 11 H s + 9 -0.555880 1 C pz 21 -0.553649 4 H s + 48 0.540597 10 C pz 47 0.431828 10 C py + + Vector 45 Occ=0.000000D+00 E= 1.119252D+00 + MO Center= 3.4D-02, -2.3D-01, 1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.050415 5 H s 23 -0.741510 5 H s + 51 -0.734002 12 H s 52 0.708433 12 H s + 35 -0.612831 7 H s 30 0.584928 6 C s + 6 -0.502339 1 C s 37 -0.472918 8 H s + 31 0.432007 6 C px 16 -0.422948 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.151367D+00 + MO Center= 5.2D-02, 4.7D-01, -3.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.067016 10 C py 52 -0.940520 12 H s + 16 -0.919294 2 C px 17 0.879316 2 C py + 31 -0.731502 6 C px 6 -0.646536 1 C s + 18 -0.635307 2 C pz 50 -0.611054 11 H s + 46 0.585000 10 C px 37 0.580165 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.168322D+00 + MO Center= -1.0D-01, -2.9D-01, 1.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.512014 2 C px 30 -1.524833 6 C s + 31 1.336269 6 C px 17 -1.189207 2 C py + 18 1.066522 2 C pz 45 0.899886 10 C s + 8 0.825901 1 C py 35 -0.687312 7 H s + 12 -0.603563 2 C px 15 0.597609 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431217D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.346496 6 C s 26 -1.264338 6 C s + 11 -0.926805 2 C s 15 0.893090 2 C s + 16 -0.866263 2 C px 37 -0.632921 8 H s + 35 -0.607638 7 H s 2 -0.552740 1 C s + 45 0.553607 10 C s 41 -0.523001 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.520084D+00 + MO Center= 6.7D-01, -4.5D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.134546 2 C py 16 2.288474 2 C px + 32 -2.268610 6 C py 45 -1.668482 10 C s + 31 -1.477813 6 C px 18 -1.362694 2 C pz + 6 1.333840 1 C s 33 1.046953 6 C pz + 7 0.839891 1 C px 35 -0.826508 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.758155D+00 + MO Center= 4.1D-01, -2.6D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.636222 6 C s 6 -2.266052 1 C s + 16 -1.856494 2 C px 45 -1.758930 10 C s + 15 -1.627164 2 C s 26 -1.279031 6 C s + 2 1.005345 1 C s 41 0.966971 10 C s + 31 -0.833238 6 C px 32 0.742098 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.900984D+00 + MO Center= 1.6D-01, 1.3D-02, 3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.157776 2 C s 45 -3.003212 10 C s + 30 -2.450175 6 C s 6 -2.182460 1 C s + 11 -1.651194 2 C s 41 1.061970 10 C s + 2 0.748510 1 C s 31 0.682674 6 C px + 47 0.588783 10 C py 7 -0.532997 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.049618D+00 + MO Center= -5.8D-01, 6.6D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.344736 1 C s 45 -3.873204 10 C s + 17 2.224077 2 C py 16 1.667173 2 C px + 2 -1.561508 1 C s 41 1.434006 10 C s + 18 -0.869597 2 C pz 7 0.808696 1 C px + 47 0.788687 10 C py 32 -0.771655 6 C py center of mass -------------- - x = -0.00758734 y = 0.06770241 z = 0.04167741 + x = 0.16146703 y = -0.23536454 z = 0.10793227 moments of inertia (a.u.) ------------------ - 197.840553344401 -4.601999881541 16.852368740699 - -4.601999881541 213.509932895092 0.587374876609 - 16.852368740699 0.587374876609 384.722503630917 + 206.793613265202 -23.679077705564 -21.671027661885 + -23.679077705564 246.280432023916 73.268609740739 + -21.671027661885 73.268609740739 338.485113404246 Multipole analysis of the density --------------------------------- @@ -58955,19 +96920,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.023965 0.162331 0.162331 -0.348628 - 1 0 1 0 -0.191538 -0.502985 -0.502985 0.814433 - 1 0 0 1 -0.031266 -0.576880 -0.576880 1.122493 + 1 1 0 0 -0.168636 -2.107387 -2.107387 4.046138 + 1 0 1 0 0.047619 3.590710 3.590710 -7.133801 + 1 0 0 1 -0.102199 -1.421108 -1.421108 2.740018 - 2 2 0 0 -18.899297 -75.032724 -75.032724 131.166152 - 2 1 1 0 0.175794 -1.480760 -1.480760 3.137314 - 2 1 0 1 -0.093096 5.302432 5.302432 -10.697961 - 2 0 2 0 -19.417995 -69.034256 -69.034256 118.650516 - 2 0 1 1 -0.104193 0.137458 0.137458 -0.379108 - 2 0 0 2 -20.707810 -16.682813 -16.682813 12.657816 + 2 2 0 0 -19.091334 -71.098221 -71.098221 123.105108 + 2 1 1 0 0.432429 -7.326132 -7.326132 15.084693 + 2 1 0 1 0.050721 -6.599108 -6.599108 13.248937 + 2 0 2 0 -19.465575 -59.722597 -59.722597 99.979620 + 2 0 1 1 -0.512410 23.036084 23.036084 -46.584577 + 2 0 0 2 -20.473360 -30.346216 -30.346216 40.219072 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -58988,27 +97014,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.443622 -1.227527 0.245870 0.001070 -0.001619 -0.002031 - 2 C -0.005734 0.265591 0.129187 0.001345 -0.002911 -0.002472 - 3 H -2.769787 -2.281711 -1.518097 -0.002143 -0.001486 -0.000498 - 4 H -4.046213 0.031381 0.549946 0.003105 -0.000385 -0.000669 - 5 H -2.377530 -2.619503 1.777378 0.000448 0.000302 -0.001482 - 6 C 2.332735 -1.307264 -0.180926 0.001079 -0.002942 0.001683 - 7 H 2.498695 -2.726595 1.333428 0.001673 0.003693 0.010248 - 8 H 4.059117 -0.171750 -0.185616 0.000782 -0.001693 0.000505 - 9 H 2.024788 -2.053154 -2.083858 -0.013132 0.018415 -0.000814 - 10 C 0.104189 2.768905 0.008332 0.001610 -0.004045 -0.006699 - 11 H -1.570880 3.912258 0.212804 0.003320 -0.004884 0.002884 - 12 H 1.907776 3.725277 -0.178264 0.000843 -0.002445 -0.000653 + 1 C -2.256481 -1.548884 0.355271 -0.000434 0.000845 -0.002812 + 2 C 0.299943 -0.282564 0.263471 -0.001777 0.001604 -0.004010 + 3 H -2.917338 -2.082539 -1.535243 -0.002186 -0.000885 0.002522 + 4 H -3.677515 -0.278277 1.140511 0.002752 -0.002781 -0.002716 + 5 H -2.183246 -3.249285 1.501364 0.000866 0.004922 -0.003504 + 6 C 2.413604 -1.304984 1.134684 -0.001820 0.002002 -0.008308 + 7 H 2.378695 -3.052999 2.171376 -0.003346 0.007867 -0.001620 + 8 H 4.210609 -0.349345 0.910874 -0.001866 0.000857 -0.001823 + 9 H 0.007173 1.421478 -3.097826 0.007188 -0.017240 0.013155 + 10 C 0.378550 2.127617 -1.200851 -0.001058 0.001860 0.002118 + 11 H -1.017224 3.480621 -0.496752 0.004211 0.000046 0.007472 + 12 H 2.231287 3.029433 -1.169734 -0.002530 0.000903 -0.000473 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 2 energy= -156.367391 + string: finished bead 2 energy= -156.367222 string: running bead 3 NWChem DFT Module @@ -59018,6 +97044,16 @@ string: finished bead 2 energy= -156.367391 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -59034,9 +97070,9 @@ string: finished bead 2 energy= -156.367391 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -59065,7 +97101,7 @@ string: finished bead 2 energy= -156.367391 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -59077,331 +97113,573 @@ string: finished bead 2 energy= -156.367391 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 410.8 - Time prior to 1st pass: 410.8 + Time after variat. SCF: 70.4 + Time prior to 1st pass: 70.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.935D+05 #integrals = 8.805D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 31.999964124387 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3456723494 -2.77D+02 1.09D-03 2.19D-03 411.5 - Grid integrated density: 31.999964224182 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3460666966 -3.94D-04 3.86D-04 1.70D-04 411.9 - Grid integrated density: 31.999964219054 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3460668875 -1.91D-07 2.02D-04 1.85D-04 412.2 - Grid integrated density: 31.999964218467 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3460900051 -2.31D-05 4.01D-05 6.69D-06 412.4 - Grid integrated density: 31.999964218313 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3460908210 -8.16D-07 1.04D-05 3.60D-07 412.7 - Grid integrated density: 31.999964219015 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3460908720 -5.10D-08 2.07D-06 7.09D-09 413.0 - Grid integrated density: 31.999964218719 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3460908730 -1.01D-09 1.02D-06 9.49D-10 413.3 + d= 0,ls=0.0,diis 1 -156.3673177504 -2.77D+02 6.48D-04 1.20D-03 70.4 + d= 0,ls=0.0,diis 2 -156.3674755756 -1.58D-04 2.94D-04 1.95D-04 70.5 + d= 0,ls=0.0,diis 3 -156.3674895319 -1.40D-05 1.22D-04 8.66D-05 70.5 + d= 0,ls=0.0,diis 4 -156.3675001454 -1.06D-05 2.21D-05 1.12D-06 70.5 + d= 0,ls=0.0,diis 5 -156.3675002396 -9.42D-08 9.09D-06 4.20D-07 70.6 - Total DFT energy = -156.346090873021 - One electron energy = -447.236969589511 - Coulomb energy = 194.895717130064 - Exchange-Corr. energy = -24.609094528354 - Nuclear repulsion energy = 120.604256114781 + Total DFT energy = -156.367500239631 + One electron energy = -447.337529508021 + Coulomb energy = 194.964008711936 + Exchange-Corr. energy = -24.643331231066 + Nuclear repulsion energy = 120.649351787520 - Numeric. integr. density = 31.999964218719 + Numeric. integr. density = 32.000003683288 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009366D+01 - MO Center= 5.0D-02, 1.5D+00, -2.3D-02, r^2= 3.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.012430D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985326 10 C s + 10 0.985413 2 C s 11 0.110350 2 C s + 15 -0.097296 2 C s 30 0.034313 6 C s + 1 -0.026810 1 C s - Vector 5 Occ=2.000000D+00 E=-8.150071D-01 - MO Center= 7.7D-02, 4.8D-02, 1.0D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011069D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 5.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.343955 2 C s 30 0.255253 6 C s - 6 0.210479 1 C s 45 0.181337 10 C s - 11 0.168243 2 C s 10 -0.163567 2 C s + 1 0.984346 1 C s 2 0.112657 1 C s + 6 -0.096223 1 C s 40 -0.057277 10 C s + 10 0.025260 2 C s - Vector 6 Occ=2.000000D+00 E=-6.939423D-01 - MO Center= -5.2D-01, -5.2D-01, 6.8D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.010610D+01 + MO Center= 2.0D-01, 1.1D+00, -6.3D-01, r^2= 5.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.542995 1 C s 30 -0.349438 6 C s - 1 -0.177035 1 C s 2 0.167224 1 C s + 40 0.984346 10 C s 41 0.112649 10 C s + 45 -0.095829 10 C s 1 0.055961 1 C s - Vector 7 Occ=2.000000D+00 E=-6.769599D-01 - MO Center= 3.1D-01, 4.6D-01, 1.8D-03, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.009593D+01 + MO Center= 1.3D+00, -6.8D-01, 6.0D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.415706 10 C s 30 0.384486 6 C s - 13 -0.200519 2 C py 41 -0.172459 10 C s - 40 0.165065 10 C s + 25 0.985116 6 C s 26 0.106710 6 C s + 30 -0.082410 6 C s 15 0.026016 2 C s - Vector 8 Occ=2.000000D+00 E=-5.163007D-01 - MO Center= 1.1D-01, 3.5D-01, 5.3D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.107903D-01 + MO Center= 1.2D-01, -8.9D-02, 3.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475076 2 C s 45 -0.269937 10 C s - 30 -0.226390 6 C s 43 -0.197632 10 C py - 6 -0.187031 1 C s 27 -0.160179 6 C px - 3 0.150725 1 C px + 15 0.331017 2 C s 45 0.252913 10 C s + 6 0.227065 1 C s 30 0.190015 6 C s + 11 0.171186 2 C s 10 -0.162726 2 C s + 26 0.110519 6 C s 40 -0.106039 10 C s + 41 0.104725 10 C s 25 -0.099972 6 C s - Vector 9 Occ=2.000000D+00 E=-4.587944D-01 - MO Center= 3.0D-01, -1.9D-01, 1.1D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.948440D-01 + MO Center= -5.8D-01, -1.0D-01, -1.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.201465 6 C pz 42 -0.180301 10 C px - 34 0.162606 7 H s 33 0.152088 6 C pz + 6 0.509284 1 C s 45 -0.408505 10 C s + 1 -0.166915 1 C s 2 0.157879 1 C s + 40 0.133404 10 C s 41 -0.125248 10 C s + 13 -0.103359 2 C py 23 0.102444 5 H s + 12 -0.098752 2 C px 19 0.095001 3 H s - Vector 10 Occ=2.000000D+00 E=-4.451753D-01 - MO Center= -1.7D-03, 3.3D-01, 6.0D-02, r^2= 3.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.804133D-01 + MO Center= 5.0D-01, -1.4D-01, 1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.238236 10 C py 13 0.228297 2 C py - 3 -0.187580 1 C px 27 0.179099 6 C px - 17 0.164668 2 C py 45 -0.161167 10 C s + 30 0.414395 6 C s 45 -0.345366 10 C s + 6 -0.214421 1 C s 26 0.173834 6 C s + 25 -0.165436 6 C s 12 0.153693 2 C px + 40 0.112620 10 C s 41 -0.107800 10 C s + 34 0.099111 7 H s 13 -0.097272 2 C py - Vector 11 Occ=2.000000D+00 E=-4.391404D-01 - MO Center= -5.1D-02, -1.3D-02, -1.3D-02, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-5.197138D-01 + MO Center= 4.2D-01, -2.5D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.208943 10 C px 29 0.194729 6 C pz - 4 -0.150057 1 C py + 15 0.468705 2 C s 30 -0.277365 6 C s + 45 -0.202644 10 C s 6 -0.181786 1 C s + 27 -0.177681 6 C px 3 0.150580 1 C px + 43 -0.146046 10 C py 11 0.137483 2 C s + 10 -0.133788 2 C s 36 -0.127242 8 H s - Vector 12 Occ=2.000000D+00 E=-3.930744D-01 - MO Center= -6.5D-01, -7.9D-01, -8.5D-02, r^2= 2.7D+00 + Vector 9 Occ=2.000000D+00 E=-4.540215D-01 + MO Center= 4.2D-01, -2.7D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.321308 1 C pz 9 0.255923 1 C pz - 19 -0.216437 3 H s 20 -0.201401 3 H s - 29 -0.192213 6 C pz 33 -0.161573 6 C pz + 28 0.225272 6 C py 3 -0.164889 1 C px + 34 -0.161909 7 H s 12 0.146510 2 C px + 32 0.139769 6 C py 13 0.132310 2 C py + 42 0.132679 10 C px 35 -0.127858 7 H s + 43 -0.125428 10 C py 36 0.123269 8 H s - Vector 13 Occ=2.000000D+00 E=-3.721623D-01 - MO Center= -5.9D-01, 3.4D-02, 1.8D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.466353D-01 + MO Center= 2.3D-01, -1.3D-01, 8.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.287284 1 C py 8 0.227051 1 C py - 42 0.197517 10 C px 21 0.177476 4 H s - 23 -0.167760 5 H s 24 -0.165878 5 H s - 22 0.162242 4 H s 51 0.156303 12 H s - 52 0.156145 12 H s + 27 0.199922 6 C px 4 0.177056 1 C py + 42 -0.173185 10 C px 12 -0.168596 2 C px + 51 -0.149985 12 H s 43 -0.148400 10 C py + 23 -0.146188 5 H s 30 0.144018 6 C s + 5 -0.129865 1 C pz 46 -0.127015 10 C px - Vector 14 Occ=2.000000D+00 E=-3.518312D-01 - MO Center= 5.6D-01, -3.3D-01, 6.5D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.390417D-01 + MO Center= -4.0D-01, 2.9D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.220797 1 C px 28 0.220348 6 C py - 37 0.216213 8 H s 36 0.201268 8 H s - 13 -0.192060 2 C py 32 0.181243 6 C py - 27 0.175626 6 C px 7 0.166989 1 C px - 43 0.159759 10 C py + 44 0.239703 10 C pz 38 -0.168879 9 H s + 48 0.169668 10 C pz 4 0.153747 1 C py + 5 0.149694 1 C pz 39 -0.147385 9 H s + 21 0.132229 4 H s 49 0.128205 11 H s + 22 0.118445 4 H s 13 0.113758 2 C py - Vector 15 Occ=2.000000D+00 E=-3.262962D-01 - MO Center= 2.5D-01, 1.5D-01, 6.0D-03, r^2= 3.0D+00 + Vector 12 Occ=2.000000D+00 E=-3.895835D-01 + MO Center= -8.7D-01, -3.2D-02, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.263725 2 C px 28 0.232902 6 C py - 16 0.194928 2 C px 32 0.184176 6 C py - 27 -0.175749 6 C px 50 0.174254 11 H s - 3 -0.162052 1 C px 42 -0.158977 10 C px - 49 0.152427 11 H s + 5 0.283048 1 C pz 9 0.225297 1 C pz + 19 -0.194657 3 H s 44 -0.189533 10 C pz + 20 -0.178359 3 H s 21 0.154007 4 H s + 48 -0.151183 10 C pz 38 0.144138 9 H s + 43 -0.143714 10 C py 49 -0.142532 11 H s - Vector 16 Occ=2.000000D+00 E=-2.350447D-01 - MO Center= 4.8D-02, 6.7D-01, -2.5D-02, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.716101D-01 + MO Center= -3.2D-01, -5.7D-01, 2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.374786 10 C pz 44 0.346444 10 C pz - 18 0.318431 2 C pz 14 0.300864 2 C pz + 4 0.215249 1 C py 23 -0.200340 5 H s + 27 -0.192061 6 C px 24 -0.185784 5 H s + 8 0.174808 1 C py 3 -0.165519 1 C px + 5 -0.142638 1 C pz 42 0.143090 10 C px + 36 -0.141902 8 H s 37 -0.140432 8 H s - Vector 17 Occ=0.000000D+00 E= 3.792703D-02 - MO Center= -6.6D-02, 5.7D-01, -1.4D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.597632D-01 + MO Center= 1.9D-01, 5.0D-01, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.647492 2 C pz 48 -0.628159 10 C pz - 20 0.412790 3 H s 14 0.377974 2 C pz - 44 -0.324477 10 C pz 39 0.309947 9 H s - 24 -0.159647 5 H s 6 -0.152539 1 C s - 9 0.152335 1 C pz + 42 0.270383 10 C px 12 -0.244785 2 C px + 46 0.225779 10 C px 3 0.194869 1 C px + 51 0.188263 12 H s 52 0.188207 12 H s + 27 0.165626 6 C px 16 -0.153419 2 C px + 7 0.148968 1 C px 50 -0.132051 11 H s - Vector 18 Occ=0.000000D+00 E= 1.098852D-01 - MO Center= 3.1D-01, -6.6D-01, -1.3D-01, r^2= 5.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.346896D-01 + MO Center= 3.5D-01, -1.9D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.269038 6 C s 6 1.040281 1 C s - 39 -0.866352 9 H s 35 -0.736895 7 H s - 24 -0.656034 5 H s 20 -0.573700 3 H s - 45 0.508007 10 C s 37 -0.450282 8 H s - 52 -0.428132 12 H s 22 -0.418961 4 H s + 13 0.261015 2 C py 43 -0.220894 10 C py + 17 0.178823 2 C py 35 0.177353 7 H s + 44 0.177913 10 C pz 28 -0.167352 6 C py + 47 -0.167426 10 C py 34 0.160357 7 H s + 3 -0.154995 1 C px 4 -0.151121 1 C py - Vector 19 Occ=0.000000D+00 E= 1.467518D-01 - MO Center= 3.4D-01, 7.1D-02, 2.5D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.404845D-01 + MO Center= 6.0D-01, -3.7D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.940203 4 H s 37 0.930374 8 H s - 32 -0.647037 6 C py 52 0.644020 12 H s - 6 -0.633921 1 C s 39 -0.628611 9 H s - 35 -0.556507 7 H s 45 -0.524726 10 C s - 31 -0.486816 6 C px 47 -0.479201 10 C py + 33 0.325234 6 C pz 29 0.299341 6 C pz + 18 0.282354 2 C pz 14 0.274646 2 C pz + 32 0.190043 6 C py 28 0.179202 6 C py + 39 0.135925 9 H s 17 0.132758 2 C py + 13 0.131614 2 C py 20 0.126996 3 H s - Vector 20 Occ=0.000000D+00 E= 1.695715D-01 - MO Center= -2.5D-01, 7.3D-01, 1.4D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 4.005550D-02 + MO Center= 5.1D-01, -3.7D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.026132 11 H s 52 -0.891791 12 H s - 22 0.849923 4 H s 46 0.838701 10 C px - 7 0.730724 1 C px 37 -0.509411 8 H s - 31 0.445944 6 C px 35 0.419732 7 H s - 24 -0.323039 5 H s 16 0.303088 2 C px + 18 0.547429 2 C pz 33 -0.549791 6 C pz + 20 0.341828 3 H s 32 -0.330416 6 C py + 14 0.328592 2 C pz 17 0.295659 2 C py + 29 -0.287630 6 C pz 39 0.272805 9 H s + 22 -0.225350 4 H s 50 -0.213955 11 H s - Vector 21 Occ=0.000000D+00 E= 1.790062D-01 - MO Center= -2.1D-01, -1.0D+00, 8.8D-02, r^2= 4.9D+00 + Vector 18 Occ=0.000000D+00 E= 1.206187D-01 + MO Center= -2.3D-01, 4.1D-02, -1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.476379 1 C s 24 -1.375560 5 H s - 30 -1.179416 6 C s 39 0.981927 9 H s - 37 0.695267 8 H s 8 -0.585899 1 C py - 20 -0.538037 3 H s 33 0.540250 6 C pz - 9 0.308902 1 C pz 16 0.209137 2 C px + 6 1.269671 1 C s 45 1.228081 10 C s + 22 -0.670312 4 H s 39 -0.663942 9 H s + 24 -0.659096 5 H s 52 -0.655183 12 H s + 30 0.648769 6 C s 20 -0.643905 3 H s + 50 -0.630902 11 H s 37 -0.542473 8 H s - Vector 22 Occ=0.000000D+00 E= 1.832386D-01 - MO Center= -1.4D-01, -4.7D-01, -1.6D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.577052D-01 + MO Center= -5.9D-02, 1.7D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.152037 1 C s 20 -1.080423 3 H s - 35 1.060406 7 H s 33 -0.791898 6 C pz - 45 -0.749088 10 C s 9 -0.611812 1 C pz - 52 0.611025 12 H s 22 -0.570580 4 H s - 39 -0.552831 9 H s 50 0.442537 11 H s + 52 0.884396 12 H s 46 -0.812248 10 C px + 24 0.774156 5 H s 39 -0.668673 9 H s + 50 -0.655629 11 H s 22 -0.624424 4 H s + 37 0.550636 8 H s 20 -0.537332 3 H s + 8 0.481137 1 C py 7 -0.435086 1 C px - Vector 23 Occ=0.000000D+00 E= 2.017526D-01 - MO Center= 4.5D-01, 7.4D-01, 1.6D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.710516D-01 + MO Center= 5.7D-01, -5.5D-01, 4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.649845 10 C s 30 -1.177449 6 C s - 50 -1.012435 11 H s 52 -0.951316 12 H s - 37 0.889309 8 H s 35 0.635682 7 H s - 33 -0.494941 6 C pz 17 -0.466622 2 C py - 6 -0.453463 1 C s 24 0.425013 5 H s + 35 0.997456 7 H s 37 -0.976582 8 H s + 24 0.767182 5 H s 32 0.685401 6 C py + 8 0.644342 1 C py 52 -0.506335 12 H s + 31 0.412680 6 C px 46 0.385500 10 C px + 22 -0.382006 4 H s 33 -0.364500 6 C pz - Vector 24 Occ=0.000000D+00 E= 2.110152D-01 - MO Center= -4.9D-01, -9.4D-01, -1.9D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.870514D-01 + MO Center= -7.4D-01, 1.4D-01, -3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.268432 3 H s 9 1.088454 1 C pz - 39 -0.811044 9 H s 35 0.794688 7 H s - 24 -0.784491 5 H s 33 -0.736628 6 C pz - 22 -0.578630 4 H s 15 0.505017 2 C s - 30 -0.492520 6 C s 37 0.374900 8 H s + 6 1.819956 1 C s 45 -1.621103 10 C s + 22 -0.878573 4 H s 39 0.854086 9 H s + 20 -0.820579 3 H s 50 0.747731 11 H s + 24 -0.737397 5 H s 52 0.689577 12 H s + 7 -0.281089 1 C px 48 0.250418 10 C pz - Vector 25 Occ=0.000000D+00 E= 2.357891D-01 - MO Center= -2.2D-01, 2.5D-01, 2.2D-01, r^2= 6.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.941237D-01 + MO Center= 2.7D-02, -6.8D-02, -2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.075750 4 H s 50 -0.947324 11 H s - 8 -0.858101 1 C py 37 -0.861636 8 H s - 32 0.850526 6 C py 24 -0.721016 5 H s - 30 0.711321 6 C s 35 0.684255 7 H s - 46 -0.637485 10 C px 52 0.615540 12 H s + 30 1.104003 6 C s 39 0.881308 9 H s + 50 -0.764818 11 H s 20 0.720612 3 H s + 35 -0.687665 7 H s 37 -0.683384 8 H s + 48 0.630644 10 C pz 22 -0.618917 4 H s + 45 -0.523456 10 C s 6 -0.498706 1 C s - Vector 26 Occ=0.000000D+00 E= 2.602126D-01 - MO Center= -1.7D-01, -3.3D-01, 2.2D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.013304D-01 + MO Center= 3.1D-01, -1.2D-01, 3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.868010 2 C s 6 -1.137230 1 C s - 31 1.102830 6 C px 30 -1.046723 6 C s - 7 -0.984726 1 C px 45 -0.722925 10 C s - 17 -0.710554 2 C py 8 -0.648099 1 C py - 39 0.383288 9 H s 37 -0.367076 8 H s + 30 1.477199 6 C s 35 -0.899535 7 H s + 45 -0.826222 10 C s 37 -0.813851 8 H s + 22 0.724402 4 H s 52 0.674513 12 H s + 50 0.658556 11 H s 9 -0.616198 1 C pz + 6 -0.581211 1 C s 20 -0.561371 3 H s - Vector 27 Occ=0.000000D+00 E= 3.421812D-01 - MO Center= 1.7D-01, 2.6D-01, 3.7D-04, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.109149D-01 + MO Center= -9.0D-01, 2.2D-01, -5.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.339820 2 C px 46 -1.494534 10 C px - 30 -1.333444 6 C s 52 1.191575 12 H s - 6 1.125372 1 C s 50 -1.085001 11 H s - 31 1.023974 6 C px 7 0.918679 1 C px - 8 0.894116 1 C py 32 -0.889781 6 C py + 20 1.124199 3 H s 39 -1.009715 9 H s + 50 0.985640 11 H s 22 -0.900538 4 H s + 9 0.889216 1 C pz 48 -0.798376 10 C pz + 47 -0.482021 10 C py 8 0.344840 1 C py + 15 0.287639 2 C s 45 -0.259903 10 C s - Vector 28 Occ=0.000000D+00 E= 4.254107D-01 - MO Center= 5.7D-02, 1.2D+00, -2.2D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.394135D-01 + MO Center= 2.1D-01, -2.4D-01, 2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.086504 2 C py 45 -2.971952 10 C s - 47 2.811806 10 C py 15 2.352120 2 C s - 31 -0.863676 6 C px 7 0.836517 1 C px - 37 0.629823 8 H s 22 0.542191 4 H s - 6 0.482211 1 C s 52 -0.412438 12 H s + 24 1.099025 5 H s 52 -1.013265 12 H s + 35 -0.867519 7 H s 46 0.840110 10 C px + 37 0.696244 8 H s 8 0.656261 1 C py + 50 0.598229 11 H s 22 -0.590665 4 H s + 45 0.528184 10 C s 32 -0.506922 6 C py - Vector 29 Occ=0.000000D+00 E= 6.498811D-01 - MO Center= -4.4D-02, -6.1D-01, 4.0D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.610053D-01 + MO Center= -2.3D-01, -1.8D-02, -1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.686030 6 C px 8 0.561374 1 C py - 27 -0.474068 6 C px 7 -0.454520 1 C px - 3 0.430199 1 C px 15 0.363107 2 C s - 21 -0.359059 4 H s 36 -0.343384 8 H s - 4 -0.310980 1 C py 43 0.310955 10 C py + 15 2.959172 2 C s 45 -1.181248 10 C s + 6 -1.054307 1 C s 47 1.025697 10 C py + 7 -0.988102 1 C px 30 -0.780177 6 C s + 16 -0.591432 2 C px 8 -0.579142 1 C py + 48 -0.378327 10 C pz 46 0.369329 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.490540D-01 + MO Center= 2.7D-01, -1.1D-01, 8.0D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.838258 2 C py 16 1.433521 2 C px + 7 1.324172 1 C px 45 -1.277058 10 C s + 32 -1.242693 6 C py 47 1.180671 10 C py + 6 1.156435 1 C s 37 1.149221 8 H s + 35 -1.100978 7 H s 18 -0.771947 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.369577D-01 + MO Center= 1.1D+00, -5.8D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.963959 6 C s 16 -2.617011 2 C px + 31 -2.487654 6 C px 15 -2.329281 2 C s + 17 1.315815 2 C py 18 -1.193236 2 C pz + 32 1.127966 6 C py 33 -1.009618 6 C pz + 8 -0.868154 1 C py 46 0.850563 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.482250D-01 + MO Center= -4.2D-01, 8.8D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.581131 10 C px 8 0.576406 1 C py + 4 -0.455889 1 C py 42 0.447194 10 C px + 47 -0.381876 10 C py 23 0.372870 5 H s + 9 -0.364571 1 C pz 51 0.356768 12 H s + 15 -0.341060 2 C s 27 -0.291239 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.888471D-01 + MO Center= -3.2D-01, -5.2D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.038641 1 C px 3 -0.689678 1 C px + 16 0.589212 2 C px 32 -0.529055 6 C py + 46 -0.467032 10 C px 31 -0.422026 6 C px + 48 -0.348188 10 C pz 15 -0.341227 2 C s + 6 0.332636 1 C s 27 0.309240 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.042542D-01 + MO Center= 4.0D-01, -1.9D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.675457 10 C py 29 -0.608308 6 C pz + 9 0.584629 1 C pz 33 0.566446 6 C pz + 14 -0.426128 2 C pz 43 -0.332815 10 C py + 48 0.299573 10 C pz 5 -0.288134 1 C pz + 17 0.276208 2 C py 49 -0.269985 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.225398D-01 + MO Center= 1.7D-01, 3.2D-01, -1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.819556 10 C py 16 0.796444 2 C px + 8 0.594234 1 C py 43 0.582971 10 C py + 48 0.575181 10 C pz 7 0.551594 1 C px + 15 -0.535958 2 C s 30 -0.508799 6 C s + 44 -0.466140 10 C pz 18 0.419754 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.599629D-01 + MO Center= -2.8D-01, 1.7D-01, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.938067 10 C pz 9 -0.713781 1 C pz + 47 0.616240 10 C py 44 -0.590184 10 C pz + 8 -0.559298 1 C py 5 0.442211 1 C pz + 38 0.347999 9 H s 18 -0.338132 2 C pz + 19 -0.339681 3 H s 21 0.319472 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.189653D-01 + MO Center= 6.0D-01, -2.6D-01, 3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.679239 6 C pz 17 0.618361 2 C py + 29 0.598539 6 C pz 32 -0.561729 6 C py + 16 -0.544611 2 C px 30 0.542082 6 C s + 28 0.495162 6 C py 48 0.449833 10 C pz + 9 0.363483 1 C pz 14 -0.318665 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.480235D-01 + MO Center= 5.0D-01, -4.4D-02, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950980 2 C px 30 -0.832633 6 C s + 13 -0.585794 2 C py 8 0.575102 1 C py + 47 0.560021 10 C py 9 -0.516525 1 C pz + 17 0.496809 2 C py 34 0.481086 7 H s + 33 -0.427704 6 C pz 6 0.417257 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.554216D-01 + MO Center= 8.0D-01, -3.5D-01, 3.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.697273 1 C px 36 -0.630980 8 H s + 12 -0.618034 2 C px 16 0.611587 2 C px + 17 0.596323 2 C py 31 0.432859 6 C px + 30 0.377862 6 C s 34 -0.379031 7 H s + 27 -0.357287 6 C px 47 0.326473 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.844777D-01 + MO Center= -1.2D-01, -4.3D-01, 2.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.576569 2 C pz 9 -0.972409 1 C pz + 16 0.967915 2 C px 30 -0.960096 6 C s + 45 0.808302 10 C s 46 -0.753003 10 C px + 17 -0.746791 2 C py 14 -0.646192 2 C pz + 7 -0.594412 1 C px 6 0.557561 1 C s + + Vector 38 Occ=0.000000D+00 E= 9.298791D-01 + MO Center= -1.7D-01, -9.6D-02, -5.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.207951 1 C py 17 -1.187636 2 C py + 16 1.143014 2 C px 48 1.011379 10 C pz + 30 -0.836590 6 C s 9 0.767502 1 C pz + 46 -0.761160 10 C px 22 -0.696787 4 H s + 47 0.681498 10 C py 50 -0.661064 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.893319D-01 + MO Center= -6.9D-01, -4.4D-02, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.885289 2 C px 30 -0.789629 6 C s + 18 0.692138 2 C pz 20 -0.585092 3 H s + 9 -0.575910 1 C pz 19 0.563452 3 H s + 8 0.525644 1 C py 17 -0.518312 2 C py + 21 0.498446 4 H s 38 0.455076 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.982795D-01 + MO Center= 2.5D-01, 1.4D-01, -8.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.507082 10 C px 17 -1.030816 2 C py + 16 -1.005661 2 C px 52 -0.931906 12 H s + 6 -0.844901 1 C s 8 0.743850 1 C py + 9 -0.747153 1 C pz 37 -0.716750 8 H s + 42 -0.710760 10 C px 45 0.701156 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.047024D+00 + MO Center= -7.2D-01, -7.4D-02, -2.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.889654 3 H s 19 -0.655536 3 H s + 18 0.647011 2 C pz 22 -0.559332 4 H s + 50 -0.559121 11 H s 21 0.538296 4 H s + 39 0.511685 9 H s 37 -0.492082 8 H s + 5 -0.482449 1 C pz 49 0.479365 11 H s + + Vector 42 Occ=0.000000D+00 E= 1.060269D+00 + MO Center= 7.1D-01, -4.7D-01, 4.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.441514 6 C py 37 -1.281059 8 H s + 35 1.245660 7 H s 31 0.981506 6 C px + 46 -0.844232 10 C px 22 0.713488 4 H s + 28 -0.698508 6 C py 8 -0.631961 1 C py + 33 -0.566484 6 C pz 52 0.546841 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.089072D+00 + MO Center= -3.8D-01, -2.6D-01, 1.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.845098 5 H s 24 -0.673288 5 H s + 51 -0.638032 12 H s 32 -0.508584 6 C py + 17 -0.474332 2 C py 46 0.452880 10 C px + 21 -0.419026 4 H s 52 0.416895 12 H s + 49 0.413082 11 H s 22 0.399406 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.092000D+00 + MO Center= -5.6D-01, 5.1D-01, -7.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.170206 9 H s 20 -0.858825 3 H s + 50 -0.852364 11 H s 22 0.770128 4 H s + 38 -0.747822 9 H s 48 0.555923 10 C pz + 49 0.524799 11 H s 9 -0.496173 1 C pz + 19 0.473167 3 H s 47 0.464476 10 C py + + Vector 45 Occ=0.000000D+00 E= 1.120911D+00 + MO Center= 1.6D-01, -1.4D-01, 9.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.005457 5 H s 52 0.795666 12 H s + 51 -0.780238 12 H s 23 -0.725069 5 H s + 35 -0.616495 7 H s 30 0.559255 6 C s + 37 -0.498594 8 H s 6 -0.462261 1 C s + 31 0.449983 6 C px 16 -0.393848 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.156781D+00 + MO Center= -8.2D-02, 4.5D-01, -3.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.041879 10 C py 16 -0.937040 2 C px + 52 -0.890958 12 H s 17 0.852280 2 C py + 6 -0.691441 1 C s 31 -0.688842 6 C px + 18 -0.619541 2 C pz 46 0.616328 10 C px + 50 -0.616872 11 H s 24 0.590702 5 H s + + Vector 47 Occ=0.000000D+00 E= 1.170933D+00 + MO Center= -8.5D-02, -3.3D-01, 1.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.516940 2 C px 30 -1.524866 6 C s + 31 1.367885 6 C px 17 -1.201552 2 C py + 18 1.099900 2 C pz 45 0.894535 10 C s + 8 0.819618 1 C py 35 -0.708681 7 H s + 12 -0.600888 2 C px 37 -0.595127 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.431144D+00 + MO Center= 4.9D-01, -3.3D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.338303 6 C s 26 -1.260783 6 C s + 11 -0.926785 2 C s 15 0.907205 2 C s + 16 -0.864810 2 C px 37 -0.631617 8 H s + 35 -0.610417 7 H s 45 0.569097 10 C s + 2 -0.551476 1 C s 41 -0.528985 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.524459D+00 + MO Center= 6.7D-01, -4.4D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.166899 2 C py 16 2.328435 2 C px + 32 -2.269218 6 C py 45 -1.692253 10 C s + 31 -1.495524 6 C px 18 -1.374061 2 C pz + 6 1.345470 1 C s 33 1.043320 6 C pz + 7 0.861127 1 C px 35 -0.825085 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.759901D+00 + MO Center= 4.2D-01, -2.6D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.697130 6 C s 6 -2.268423 1 C s + 16 -1.890924 2 C px 45 -1.755259 10 C s + 15 -1.682389 2 C s 26 -1.286471 6 C s + 2 0.998737 1 C s 41 0.959391 10 C s + 31 -0.855122 6 C px 32 0.729663 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.902843D+00 + MO Center= 1.4D-01, -2.3D-03, 3.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.168423 2 C s 45 -3.001566 10 C s + 30 -2.425346 6 C s 6 -2.274069 1 C s + 11 -1.645669 2 C s 41 1.059871 10 C s + 2 0.771896 1 C s 31 0.696056 6 C px + 47 0.582695 10 C py 7 -0.547964 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.051903D+00 + MO Center= -5.8D-01, 7.6D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.360851 1 C s 45 -3.965360 10 C s + 17 2.270312 2 C py 16 1.673173 2 C px + 2 -1.554026 1 C s 41 1.443225 10 C s + 18 -0.902916 2 C pz 7 0.802660 1 C px + 47 0.802205 10 C py 32 -0.787234 6 C py center of mass -------------- - x = -0.01675926 y = 0.08861737 z = 0.06841740 + x = 0.16100405 y = -0.23423118 z = 0.10607103 moments of inertia (a.u.) ------------------ - 195.213206628873 -8.903923604360 14.806850540404 - -8.903923604360 211.091628958048 4.992888606111 - 14.806850540404 4.992888606111 378.877066408461 + 205.954992313526 -24.162672092495 -21.834704395199 + -24.162672092495 245.603858650900 73.099102664582 + -21.834704395199 73.099102664582 337.062244293340 Multipole analysis of the density --------------------------------- @@ -59410,19 +97688,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.046065 0.329417 0.329417 -0.704899 - 1 0 1 0 -0.188699 -0.910872 -0.910872 1.633045 - 1 0 0 1 -0.033635 -0.953998 -0.953998 1.874361 + 1 1 0 0 -0.175555 -2.093171 -2.093171 4.010788 + 1 0 1 0 0.049372 3.570098 3.570098 -7.090824 + 1 0 0 1 -0.101108 -1.399445 -1.399445 2.697783 - 2 2 0 0 -18.990050 -74.037586 -74.037586 129.085123 - 2 1 1 0 0.350161 -2.935365 -2.935365 6.220892 - 2 1 0 1 0.082724 4.661354 4.661354 -9.239983 - 2 0 2 0 -19.764443 -68.048669 -68.048669 116.332896 - 2 0 1 1 -0.335553 1.451822 1.451822 -3.239198 - 2 0 0 2 -20.637364 -16.840224 -16.840224 13.043083 + 2 2 0 0 -19.040498 -70.886002 -70.886002 122.731505 + 2 1 1 0 0.454393 -7.468139 -7.468139 15.390671 + 2 1 0 1 0.065725 -6.653178 -6.653178 13.372081 + 2 0 2 0 -19.460072 -59.464372 -59.464372 99.468673 + 2 0 1 1 -0.535776 22.996723 22.996723 -46.529222 + 2 0 0 2 -20.452707 -30.309993 -30.309993 40.167279 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -59443,27 +97782,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.430700 -1.256052 0.262740 0.002082 -0.003302 -0.004240 - 2 C -0.022959 0.284836 0.231309 0.004291 -0.007440 -0.010138 - 3 H -2.801801 -2.163827 -1.575858 -0.003682 -0.002555 -0.000924 - 4 H -4.017923 -0.028088 0.698768 0.006471 -0.000480 -0.001303 - 5 H -2.327348 -2.772293 1.664590 0.000486 0.000216 -0.002422 - 6 C 2.321023 -1.240294 -0.123087 0.003232 -0.005894 0.006019 - 7 H 2.459766 -2.778774 1.304336 0.003636 0.003928 0.024674 - 8 H 4.054720 -0.120287 0.024866 0.002659 -0.002257 0.002098 - 9 H 1.801386 -1.452848 -2.158307 -0.030929 0.037892 -0.005148 - 10 C 0.094144 2.769593 -0.043965 0.002890 -0.007195 -0.013958 - 11 H -1.560009 3.914093 0.202422 0.006897 -0.008997 0.006388 - 12 H 1.917270 3.686569 -0.248437 0.001966 -0.003914 -0.001046 + 1 C -2.251606 -1.549349 0.353047 -0.000562 0.000846 -0.002750 + 2 C 0.298762 -0.285197 0.250155 -0.002581 0.001787 -0.004516 + 3 H -2.934331 -2.072630 -1.523384 -0.001707 -0.000380 0.005560 + 4 H -3.663521 -0.291465 1.154624 0.004506 -0.005007 -0.003915 + 5 H -2.181635 -3.251479 1.484412 0.000002 0.007018 -0.005071 + 6 C 2.408729 -1.292985 1.138550 -0.002653 0.003588 -0.008326 + 7 H 2.366883 -3.037928 2.172541 -0.003574 0.009168 -0.002738 + 8 H 4.208241 -0.345338 0.923021 -0.002261 0.000067 -0.001520 + 9 H -0.042504 1.462098 -3.090085 0.006601 -0.014538 0.016367 + 10 C 0.381355 2.122113 -1.199555 -0.000169 0.001067 0.002959 + 11 H -0.999529 3.466029 -0.485163 0.006451 -0.003711 0.004518 + 12 H 2.233743 3.012391 -1.191364 -0.004052 0.000093 -0.000568 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 3 energy= -156.346091 + string: finished bead 3 energy= -156.367500 string: running bead 4 NWChem DFT Module @@ -59473,6 +97812,16 @@ string: finished bead 3 energy= -156.346091 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -59489,9 +97838,9 @@ string: finished bead 3 energy= -156.346091 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -59520,7 +97869,7 @@ string: finished bead 3 energy= -156.346091 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -59532,330 +97881,573 @@ string: finished bead 3 energy= -156.346091 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 414.0 - Time prior to 1st pass: 414.0 + Time after variat. SCF: 70.8 + Time prior to 1st pass: 70.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 32.000039681601 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2892938707 -2.77D+02 1.53D-03 3.12D-03 414.7 - Grid integrated density: 32.000039432055 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2899213744 -6.28D-04 7.28D-04 5.65D-04 415.0 - Grid integrated density: 32.000039430991 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2899322254 -1.09D-05 3.53D-04 5.10D-04 415.3 - Grid integrated density: 32.000039434413 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2899984312 -6.62D-05 7.38D-05 2.20D-05 415.6 - Grid integrated density: 32.000039430472 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2900011148 -2.68D-06 2.49D-05 1.06D-06 415.9 - Grid integrated density: 32.000039429625 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2900012749 -1.60D-07 5.70D-06 6.55D-08 416.2 - Grid integrated density: 32.000039430285 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2900012843 -9.41D-09 2.37D-06 4.23D-09 416.5 + d= 0,ls=0.0,diis 1 -156.3676558154 -2.77D+02 8.51D-04 2.11D-03 70.9 + d= 0,ls=0.0,diis 2 -156.3679328428 -2.77D-04 3.89D-04 3.43D-04 70.9 + d= 0,ls=0.0,diis 3 -156.3679576531 -2.48D-05 1.58D-04 1.50D-04 71.0 + d= 0,ls=0.0,diis 4 -156.3679759439 -1.83D-05 2.77D-05 1.63D-06 71.0 + d= 0,ls=0.0,diis 5 -156.3679760627 -1.19D-07 1.23D-05 7.55D-07 71.0 + d= 0,ls=0.0,diis 6 -156.3679761620 -9.92D-08 1.84D-06 6.67D-09 71.1 - Total DFT energy = -156.290001284279 - One electron energy = -447.361446714409 - Coulomb energy = 194.912953477275 - Exchange-Corr. energy = -24.564462100634 - Nuclear repulsion energy = 120.722954053490 + Total DFT energy = -156.367976161984 + One electron energy = -447.609855125272 + Coulomb energy = 195.103864515527 + Exchange-Corr. energy = -24.652603655641 + Nuclear repulsion energy = 120.790618103402 - Numeric. integr. density = 32.000039430285 + Numeric. integr. density = 31.999998052632 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008776D+01 - MO Center= 4.0D-02, 1.5D+00, -7.8D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012393D+01 + MO Center= 1.6D-01, -1.5D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985461 10 C s + 10 0.985442 2 C s 11 0.110346 2 C s + 15 -0.097441 2 C s 30 0.034436 6 C s + 1 -0.025837 1 C s - Vector 5 Occ=2.000000D+00 E=-8.260535D-01 - MO Center= 1.1D-01, 4.7D-02, -1.3D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.010977D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.381862 2 C s 30 0.238732 6 C s - 6 0.191287 1 C s 10 -0.167356 2 C s - 11 0.165355 2 C s 45 0.158290 10 C s + 1 0.984591 1 C s 2 0.112707 1 C s + 6 -0.096448 1 C s 40 -0.053062 10 C s - Vector 6 Occ=2.000000D+00 E=-6.974853D-01 - MO Center= -6.8D-01, -4.8D-01, 9.1D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.010487D+01 + MO Center= 2.0D-01, 1.1D+00, -6.3D-01, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562351 1 C s 30 -0.280332 6 C s - 1 -0.183959 1 C s 2 0.174048 1 C s + 40 0.984551 10 C s 41 0.112750 10 C s + 45 -0.096388 10 C s 1 0.051752 1 C s - Vector 7 Occ=2.000000D+00 E=-6.717308D-01 - MO Center= 3.7D-01, 4.9D-01, 2.2D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.009563D+01 + MO Center= 1.3D+00, -6.8D-01, 6.0D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.416030 10 C s 30 0.400542 6 C s - 13 -0.202085 2 C py 41 -0.169797 10 C s - 40 0.163819 10 C s + 25 0.985071 6 C s 26 0.106712 6 C s + 30 -0.082495 6 C s 15 0.026053 2 C s - Vector 8 Occ=2.000000D+00 E=-5.212741D-01 - MO Center= 3.3D-01, 1.5D-01, 8.1D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.112816D-01 + MO Center= 1.1D-01, -8.7D-02, 3.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468867 2 C s 30 -0.276180 6 C s - 45 -0.266668 10 C s 6 -0.180421 1 C s - 27 -0.177318 6 C px 43 -0.166359 10 C py + 15 0.330452 2 C s 45 0.253352 10 C s + 6 0.228202 1 C s 30 0.189106 6 C s + 11 0.171373 2 C s 10 -0.162725 2 C s + 26 0.110321 6 C s 40 -0.106302 10 C s + 41 0.105042 10 C s 25 -0.099788 6 C s - Vector 9 Occ=2.000000D+00 E=-4.692153D-01 - MO Center= 1.4D-01, -1.6D-01, -1.1D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.957293D-01 + MO Center= -5.8D-01, -9.1D-02, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.172401 10 C px 29 -0.169988 6 C pz - 12 0.157891 2 C px + 6 0.505847 1 C s 45 -0.412491 10 C s + 1 -0.166072 1 C s 2 0.157169 1 C s + 40 0.134830 10 C s 41 -0.126674 10 C s + 13 -0.104583 2 C py 23 0.102217 5 H s + 12 -0.096833 2 C px 19 0.094780 3 H s - Vector 10 Occ=2.000000D+00 E=-4.466200D-01 - MO Center= -3.0D-02, 2.5D-01, 9.7D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.809492D-01 + MO Center= 4.9D-01, -1.5D-01, 1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.227824 10 C py 13 0.221412 2 C py - 27 0.186836 6 C px 45 -0.186706 10 C s - 3 -0.175802 1 C px 17 0.173887 2 C py + 30 0.414332 6 C s 45 -0.340594 10 C s + 6 -0.220339 1 C s 26 0.174000 6 C s + 25 -0.165560 6 C s 12 0.154639 2 C px + 40 0.111030 10 C s 41 -0.106263 10 C s + 34 0.099047 7 H s 15 0.097245 2 C s - Vector 11 Occ=2.000000D+00 E=-4.298621D-01 - MO Center= -4.0D-01, 3.8D-02, 2.0D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.205669D-01 + MO Center= 4.2D-01, -2.5D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.223524 1 C pz 42 0.197582 10 C px - 9 0.172471 1 C pz 23 0.156980 5 H s + 15 0.467416 2 C s 30 -0.277965 6 C s + 45 -0.201522 10 C s 6 -0.180328 1 C s + 27 -0.176791 6 C px 3 0.150579 1 C px + 43 -0.146320 10 C py 11 0.137734 2 C s + 10 -0.133784 2 C s 36 -0.127470 8 H s - Vector 12 Occ=2.000000D+00 E=-3.911713D-01 - MO Center= -5.6D-01, -3.9D-01, -9.4D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.548332D-01 + MO Center= 4.3D-01, -2.7D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.262009 1 C pz 9 0.211467 1 C pz - 19 -0.195122 3 H s 20 -0.182159 3 H s - 29 -0.170743 6 C pz 43 0.154854 10 C py + 28 0.227625 6 C py 3 -0.167351 1 C px + 34 -0.163795 7 H s 12 0.151054 2 C px + 32 0.141235 6 C py 42 0.139620 10 C px + 13 0.134391 2 C py 35 -0.128518 7 H s + 29 -0.120962 6 C pz 36 0.119292 8 H s - Vector 13 Occ=2.000000D+00 E=-3.732672D-01 - MO Center= -3.8D-01, 8.5D-02, 1.8D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.471549D-01 + MO Center= 2.3D-01, -1.3D-01, 9.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.259285 1 C py 42 0.219842 10 C px - 8 0.206166 1 C py 23 -0.176114 5 H s - 24 -0.171490 5 H s 51 0.164168 12 H s - 52 0.159972 12 H s 21 0.154794 4 H s - 46 0.155463 10 C px + 27 0.205335 6 C px 4 0.180406 1 C py + 42 -0.171633 10 C px 12 -0.164331 2 C px + 51 -0.149207 12 H s 23 -0.147148 5 H s + 43 -0.147820 10 C py 30 0.143315 6 C s + 5 -0.128255 1 C pz 8 0.128219 1 C py - Vector 14 Occ=2.000000D+00 E=-3.520402D-01 - MO Center= 3.2D-01, -2.0D-01, 9.7D-02, r^2= 3.2D+00 + Vector 11 Occ=2.000000D+00 E=-4.385888D-01 + MO Center= -4.3D-01, 2.9D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.251441 1 C px 37 0.207404 8 H s - 7 0.195526 1 C px 27 0.195240 6 C px - 12 -0.189449 2 C px 36 0.184500 8 H s - 13 -0.160535 2 C py 28 0.160360 6 C py - 31 0.152487 6 C px + 44 0.237361 10 C pz 48 0.168482 10 C pz + 38 -0.165456 9 H s 5 0.161387 1 C pz + 4 0.148637 1 C py 39 -0.144797 9 H s + 21 0.131936 4 H s 49 0.131748 11 H s + 43 0.119789 10 C py 22 0.118370 4 H s - Vector 15 Occ=2.000000D+00 E=-3.239706D-01 - MO Center= 3.1D-01, -3.9D-02, -3.0D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.892149D-01 + MO Center= -8.5D-01, 7.2D-03, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.237221 6 C py 12 0.222553 2 C px - 32 0.185614 6 C py 39 -0.175462 9 H s - 16 0.173715 2 C px + 5 0.278732 1 C pz 9 0.221791 1 C pz + 44 -0.196865 10 C pz 19 -0.191312 3 H s + 20 -0.174703 3 H s 48 -0.156743 10 C pz + 21 0.155460 4 H s 38 0.146476 9 H s + 49 -0.145872 11 H s 43 -0.143935 10 C py - Vector 16 Occ=2.000000D+00 E=-2.126104D-01 - MO Center= 2.3D-01, 5.9D-01, -1.4D-01, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-3.718308D-01 + MO Center= -3.2D-01, -5.6D-01, 2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.382732 10 C pz 44 0.339470 10 C pz - 18 0.296905 2 C pz 14 0.251769 2 C pz - 33 -0.217651 6 C pz 39 0.195990 9 H s - 29 -0.189931 6 C pz + 4 0.217628 1 C py 23 -0.202419 5 H s + 24 -0.187642 5 H s 27 -0.186296 6 C px + 8 0.176328 1 C py 3 -0.159312 1 C px + 42 0.149053 10 C px 5 -0.145068 1 C pz + 36 -0.139841 8 H s 37 -0.137643 8 H s - Vector 17 Occ=0.000000D+00 E= 3.464409D-02 - MO Center= -8.1D-02, 5.2D-01, -1.0D-01, r^2= 2.7D+00 + Vector 14 Occ=2.000000D+00 E=-3.608708D-01 + MO Center= 1.9D-01, 4.6D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.691241 2 C pz 48 -0.590689 10 C pz - 20 0.449606 3 H s 39 0.397283 9 H s - 14 0.383580 2 C pz 44 -0.297383 10 C pz - 45 0.185190 10 C s 6 -0.180308 1 C s - 9 0.164154 1 C pz + 42 -0.266257 10 C px 12 0.247933 2 C px + 46 -0.222695 10 C px 3 -0.198937 1 C px + 51 -0.185145 12 H s 52 -0.183808 12 H s + 27 -0.170684 6 C px 16 0.156343 2 C px + 7 -0.151691 1 C px 50 0.127491 11 H s - Vector 18 Occ=0.000000D+00 E= 6.385235D-02 - MO Center= 8.1D-01, -6.4D-01, -5.6D-01, r^2= 2.9D+00 + Vector 15 Occ=2.000000D+00 E=-3.356081D-01 + MO Center= 3.6D-01, -2.0D-01, 1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -1.089692 9 H s 30 1.026521 6 C s - 35 -0.552453 7 H s 33 -0.483126 6 C pz - 6 0.392905 1 C s 32 -0.311950 6 C py - 24 -0.301996 5 H s 20 -0.275050 3 H s - 45 0.248082 10 C s 15 0.246270 2 C s + 13 0.258908 2 C py 43 -0.222998 10 C py + 35 0.178776 7 H s 17 0.176113 2 C py + 44 0.172392 10 C pz 28 -0.170314 6 C py + 47 -0.168854 10 C py 34 0.162220 7 H s + 3 -0.156221 1 C px 4 -0.149529 1 C py - Vector 19 Occ=0.000000D+00 E= 1.351547D-01 - MO Center= -1.1D-01, 2.0D-01, 1.2D-01, r^2= 6.1D+00 + Vector 16 Occ=2.000000D+00 E=-2.405862D-01 + MO Center= 6.0D-01, -3.6D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.339221 1 C s 22 -0.951104 4 H s - 37 -0.874657 8 H s 52 -0.721767 12 H s - 45 0.633089 10 C s 24 -0.562784 5 H s - 31 0.521925 6 C px 47 0.504158 10 C py - 50 -0.459472 11 H s 20 -0.416295 3 H s + 33 0.324474 6 C pz 29 0.298730 6 C pz + 18 0.279618 2 C pz 14 0.273056 2 C pz + 32 0.190428 6 C py 28 0.179209 6 C py + 39 0.136218 9 H s 17 0.135504 2 C py + 13 0.134139 2 C py 20 0.126715 3 H s - Vector 20 Occ=0.000000D+00 E= 1.632388D-01 - MO Center= 5.1D-01, -7.7D-01, 3.0D-01, r^2= 4.6D+00 + Vector 17 Occ=0.000000D+00 E= 4.040430D-02 + MO Center= 5.1D-01, -3.6D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.117547 7 H s 24 0.923385 5 H s - 37 -0.777356 8 H s 32 0.735768 6 C py - 33 -0.713961 6 C pz 8 0.635254 1 C py - 39 -0.604723 9 H s 50 0.393346 11 H s - 52 -0.314610 12 H s 9 -0.308822 1 C pz + 33 -0.550092 6 C pz 18 0.546724 2 C pz + 20 0.333565 3 H s 32 -0.331242 6 C py + 14 0.327796 2 C pz 17 0.297775 2 C py + 29 -0.288125 6 C pz 39 0.268076 9 H s + 22 -0.233860 4 H s 50 -0.222848 11 H s - Vector 21 Occ=0.000000D+00 E= 1.691522D-01 - MO Center= -7.2D-01, 3.4D-01, 2.5D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.215834D-01 + MO Center= -2.2D-01, 2.4D-02, -1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.000564 4 H s 50 0.872178 11 H s - 24 -0.846921 5 H s 52 -0.830172 12 H s - 7 0.795240 1 C px 46 0.740022 10 C px - 8 -0.486394 1 C py 31 0.346892 6 C px - 16 0.292865 2 C px 30 -0.272609 6 C s + 6 1.281290 1 C s 45 1.228362 10 C s + 24 -0.675659 5 H s 22 -0.667563 4 H s + 52 -0.667206 12 H s 30 0.655604 6 C s + 39 -0.655668 9 H s 20 -0.645677 3 H s + 50 -0.624915 11 H s 37 -0.547206 8 H s - Vector 22 Occ=0.000000D+00 E= 1.796579D-01 - MO Center= -3.0D-01, -6.3D-01, -5.9D-02, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.589905D-01 + MO Center= -1.0D-01, 1.5D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.696661 1 C s 20 -1.152633 3 H s - 30 -0.904790 6 C s 35 0.856053 7 H s - 24 -0.704185 5 H s 37 0.573453 8 H s - 45 -0.545909 10 C s 52 0.508192 12 H s - 33 -0.451190 6 C pz 22 -0.447608 4 H s + 52 0.884157 12 H s 46 -0.815647 10 C px + 24 0.761552 5 H s 39 -0.666258 9 H s + 22 -0.655897 4 H s 50 -0.648123 11 H s + 20 -0.584873 3 H s 37 0.541396 8 H s + 8 0.486211 1 C py 7 -0.452634 1 C px - Vector 23 Occ=0.000000D+00 E= 2.009628D-01 - MO Center= 7.6D-01, 6.1D-01, 1.2D-01, r^2= 5.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.715734D-01 + MO Center= 5.9D-01, -5.4D-01, 4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.502531 6 C s 45 -1.470152 10 C s - 37 -1.020453 8 H s 50 0.958954 11 H s - 52 0.919358 12 H s 35 -0.761912 7 H s - 15 -0.494166 2 C s 33 0.468262 6 C pz - 17 0.451296 2 C py 47 -0.422861 10 C py + 37 -0.995672 8 H s 35 0.986291 7 H s + 24 0.764439 5 H s 32 0.685292 6 C py + 8 0.641642 1 C py 52 -0.512658 12 H s + 31 0.423781 6 C px 46 0.388378 10 C px + 22 -0.373685 4 H s 33 -0.356946 6 C pz - Vector 24 Occ=0.000000D+00 E= 2.089621D-01 - MO Center= -1.1D+00, -4.4D-01, -1.4D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.882015D-01 + MO Center= -7.2D-01, 1.6D-01, -3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.319645 3 H s 9 1.205238 1 C pz - 45 -0.953440 10 C s 22 -0.830081 4 H s - 24 -0.819683 5 H s 50 0.524630 11 H s - 15 0.471454 2 C s 52 0.452444 12 H s - 18 -0.410185 2 C pz 39 -0.398566 9 H s + 6 1.812597 1 C s 45 -1.663900 10 C s + 39 0.874306 9 H s 22 -0.852469 4 H s + 20 -0.802830 3 H s 50 0.772922 11 H s + 24 -0.759390 5 H s 52 0.695932 12 H s + 7 -0.264408 1 C px 48 0.253052 10 C pz - Vector 25 Occ=0.000000D+00 E= 2.393614D-01 - MO Center= -1.7D-01, 3.2D-01, 2.4D-01, r^2= 6.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.956846D-01 + MO Center= 1.3D-01, -1.2D-01, -1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.050025 11 H s 22 -0.954176 4 H s - 32 -0.853128 6 C py 8 0.815863 1 C py - 37 0.809824 8 H s 24 0.781616 5 H s - 35 -0.735476 7 H s 46 0.717470 10 C px - 52 -0.678877 12 H s 30 -0.615186 6 C s + 30 1.196473 6 C s 39 0.845964 9 H s + 35 -0.750327 7 H s 50 -0.737001 11 H s + 37 -0.716892 8 H s 20 0.699840 3 H s + 48 0.607655 10 C pz 22 -0.572258 4 H s + 6 -0.557018 1 C s 45 -0.556306 10 C s - Vector 26 Occ=0.000000D+00 E= 2.563570D-01 - MO Center= -3.0D-01, -3.2D-01, 1.1D-01, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.016059D-01 + MO Center= 2.1D-01, -7.3D-02, 2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.857058 2 C s 6 -1.228767 1 C s - 31 1.033828 6 C px 7 -1.016166 1 C px - 30 -0.860223 6 C s 45 -0.721177 10 C s - 17 -0.704021 2 C py 8 -0.683059 1 C py - 37 -0.377884 8 H s 50 0.369247 11 H s + 30 1.411327 6 C s 35 -0.859789 7 H s + 37 -0.776640 8 H s 45 -0.772619 10 C s + 22 0.762385 4 H s 50 0.703906 11 H s + 9 -0.637549 1 C pz 52 0.640222 12 H s + 48 -0.585676 10 C pz 6 -0.580926 1 C s - Vector 27 Occ=0.000000D+00 E= 3.444108D-01 - MO Center= 2.8D-01, 2.6D-01, -3.6D-03, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.112180D-01 + MO Center= -9.2D-01, 2.2D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.346787 2 C px 46 -1.451026 10 C px - 30 -1.443659 6 C s 52 1.167892 12 H s - 31 1.131370 6 C px 6 1.054655 1 C s - 50 -1.034250 11 H s 32 -0.970805 6 C py - 8 0.865166 1 C py 7 0.840852 1 C px + 20 1.121451 3 H s 39 -1.004631 9 H s + 50 0.990285 11 H s 22 -0.932163 4 H s + 9 0.887175 1 C pz 48 -0.798654 10 C pz + 47 -0.472530 10 C py 8 0.369123 1 C py + 15 0.264190 2 C s 7 -0.247870 1 C px - Vector 28 Occ=0.000000D+00 E= 4.158518D-01 - MO Center= 6.2D-02, 1.2D+00, -5.8D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.405835D-01 + MO Center= 2.2D-01, -2.4D-01, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.025444 2 C py 45 -2.895483 10 C s - 47 2.691444 10 C py 15 2.210817 2 C s - 31 -0.907719 6 C px 7 0.802504 1 C px - 37 0.649294 8 H s 22 0.488937 4 H s - 6 0.462929 1 C s 30 0.428158 6 C s + 24 1.097966 5 H s 52 -1.027285 12 H s + 35 -0.866628 7 H s 46 0.854522 10 C px + 37 0.709255 8 H s 8 0.643318 1 C py + 50 0.595994 11 H s 22 -0.574983 4 H s + 32 -0.516261 6 C py 7 -0.511078 1 C px - Vector 29 Occ=0.000000D+00 E= 6.484800D-01 - MO Center= -1.0D-01, -5.5D-01, 4.9D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.620334D-01 + MO Center= -2.3D-01, -7.1D-03, -1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.647566 6 C px 8 0.587522 1 C py - 27 -0.477736 6 C px 7 -0.415592 1 C px - 3 0.411354 1 C px 21 -0.363571 4 H s - 43 0.336615 10 C py 4 -0.324402 1 C py - 36 -0.312957 8 H s 23 0.302726 5 H s + 15 2.986722 2 C s 45 -1.207400 10 C s + 6 -1.040597 1 C s 47 1.032482 10 C py + 7 -0.979815 1 C px 30 -0.791963 6 C s + 8 -0.592617 1 C py 16 -0.584437 2 C px + 48 -0.393308 10 C pz 46 0.363203 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.504858D-01 + MO Center= 2.5D-01, -1.1D-01, 7.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.859429 2 C py 16 1.446556 2 C px + 7 1.344136 1 C px 45 -1.283422 10 C s + 32 -1.241631 6 C py 47 1.193273 10 C py + 6 1.164116 1 C s 37 1.142434 8 H s + 35 -1.100164 7 H s 18 -0.778858 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.382747D-01 + MO Center= 1.1D+00, -5.7D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.967989 6 C s 16 -2.622487 2 C px + 31 -2.495971 6 C px 15 -2.324903 2 C s + 17 1.316177 2 C py 18 -1.218724 2 C pz + 32 1.115201 6 C py 33 -1.035723 6 C pz + 8 -0.872446 1 C py 46 0.862482 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.476224D-01 + MO Center= -4.2D-01, 8.0D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.582632 10 C px 8 0.576614 1 C py + 4 -0.455444 1 C py 42 0.442109 10 C px + 47 -0.379664 10 C py 23 0.376096 5 H s + 9 -0.362128 1 C pz 51 0.357484 12 H s + 15 -0.342248 2 C s 27 -0.290368 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.891085D-01 + MO Center= -2.9D-01, -4.9D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.027905 1 C px 3 -0.682717 1 C px + 16 0.557147 2 C px 32 -0.527204 6 C py + 46 -0.474597 10 C px 31 -0.428539 6 C px + 48 -0.350331 10 C pz 15 -0.340159 2 C s + 6 0.316435 1 C s 27 0.300126 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.026578D-01 + MO Center= 3.9D-01, -2.0D-01, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.625295 10 C py 29 -0.598272 6 C pz + 9 0.577976 1 C pz 33 0.557224 6 C pz + 14 -0.434015 2 C pz 48 0.357750 10 C pz + 43 -0.304610 10 C py 5 -0.285154 1 C pz + 49 -0.268894 11 H s 19 0.263395 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.234503D-01 + MO Center= 1.6D-01, 3.3D-01, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.839743 10 C py 16 0.815332 2 C px + 43 0.597736 10 C py 8 0.585206 1 C py + 7 0.574869 1 C px 48 0.552273 10 C pz + 15 -0.527932 2 C s 30 -0.521806 6 C s + 44 -0.451836 10 C pz 18 0.416816 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.582172D-01 + MO Center= -3.0D-01, 1.6D-01, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.933399 10 C pz 9 -0.735199 1 C pz + 47 0.594486 10 C py 44 -0.581518 10 C pz + 8 -0.550313 1 C py 5 0.449630 1 C pz + 38 0.344168 9 H s 19 -0.341498 3 H s + 21 0.325615 4 H s 18 -0.303135 2 C pz + + Vector 34 Occ=0.000000D+00 E= 8.198461D-01 + MO Center= 6.4D-01, -2.8D-01, 3.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.718282 6 C pz 29 -0.627804 6 C pz + 17 -0.587656 2 C py 32 0.552810 6 C py + 28 -0.484212 6 C py 16 0.463807 2 C px + 30 -0.456584 6 C s 48 -0.424719 10 C pz + 14 0.335541 2 C pz 9 -0.323164 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.500453D-01 + MO Center= 6.2D-01, -1.6D-01, 2.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.922973 6 C s 16 0.908937 2 C px + 8 0.583397 1 C py 13 -0.527561 2 C py + 34 0.529438 7 H s 47 0.513446 10 C py + 9 -0.506683 1 C pz 33 -0.423755 6 C pz + 46 -0.406927 10 C px 6 0.396611 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.556382D-01 + MO Center= 6.4D-01, -2.5D-01, 2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.738586 1 C px 16 0.711914 2 C px + 17 0.690331 2 C py 12 -0.624397 2 C px + 36 -0.592700 8 H s 47 0.427378 10 C py + 31 0.397266 6 C px 48 -0.353388 10 C pz + 8 0.324127 1 C py 27 -0.317165 6 C px + + Vector 37 Occ=0.000000D+00 E= 8.872998D-01 + MO Center= -1.2D-01, -4.0D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.569753 2 C pz 16 1.110051 2 C px + 30 -1.063787 6 C s 9 -0.974246 1 C pz + 45 0.854097 10 C s 46 -0.828618 10 C px + 17 -0.820068 2 C py 14 -0.618313 2 C pz + 7 -0.613082 1 C px 6 0.600326 1 C s + + Vector 38 Occ=0.000000D+00 E= 9.288040D-01 + MO Center= -1.6D-01, -1.1D-01, -4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.184559 1 C py 17 -1.178723 2 C py + 16 1.081864 2 C px 48 1.018651 10 C pz + 9 0.823964 1 C pz 30 -0.765755 6 C s + 46 -0.717520 10 C px 22 -0.684262 4 H s + 18 -0.676599 2 C pz 47 0.673622 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.923638D-01 + MO Center= -6.7D-01, -1.6D-03, -2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.941488 2 C px 30 -0.791306 6 C s + 18 0.641279 2 C pz 19 0.561069 3 H s + 20 -0.542310 3 H s 21 0.505032 4 H s + 9 -0.498333 1 C pz 8 0.485583 1 C py + 17 -0.479652 2 C py 38 0.462178 9 H s + + Vector 40 Occ=0.000000D+00 E= 1.000003D+00 + MO Center= 2.3D-01, 8.9D-02, -5.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.500017 10 C px 17 -1.063156 2 C py + 16 -0.966669 2 C px 52 -0.916881 12 H s + 6 -0.844454 1 C s 8 0.781961 1 C py + 9 -0.762816 1 C pz 37 -0.732752 8 H s + 45 0.728654 10 C s 24 0.703785 5 H s + + Vector 41 Occ=0.000000D+00 E= 1.048622D+00 + MO Center= -7.6D-01, -5.8D-02, -2.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.896045 3 H s 19 -0.659141 3 H s + 18 0.631756 2 C pz 22 -0.590798 4 H s + 50 -0.579579 11 H s 21 0.544734 4 H s + 39 0.519563 9 H s 5 -0.485917 1 C pz + 49 0.483869 11 H s 37 -0.449223 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.060757D+00 + MO Center= 7.6D-01, -4.8D-01, 4.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.472920 6 C py 37 -1.300402 8 H s + 35 1.262746 7 H s 31 1.010587 6 C px + 46 -0.853042 10 C px 28 -0.709782 6 C py + 22 0.674460 4 H s 8 -0.633804 1 C py + 33 -0.577789 6 C pz 52 0.537552 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.090010D+00 + MO Center= -4.6D-01, -2.0D-01, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.827829 5 H s 24 -0.672290 5 H s + 51 -0.591475 12 H s 22 0.528456 4 H s + 32 -0.526043 6 C py 49 0.492185 11 H s + 21 -0.481363 4 H s 17 -0.469623 2 C py + 50 -0.470690 11 H s 52 0.394167 12 H s + + Vector 44 Occ=0.000000D+00 E= 1.092822D+00 + MO Center= -5.3D-01, 4.4D-01, -7.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.162596 9 H s 20 -0.870742 3 H s + 50 -0.826504 11 H s 38 -0.757081 9 H s + 22 0.712978 4 H s 48 0.542387 10 C pz + 19 0.508801 3 H s 47 0.467022 10 C py + 49 0.465934 11 H s 44 -0.462106 10 C pz + + Vector 45 Occ=0.000000D+00 E= 1.121562D+00 + MO Center= 2.6D-01, -6.1D-02, 6.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.965415 5 H s 52 0.866596 12 H s + 51 -0.814754 12 H s 23 -0.709625 5 H s + 35 -0.615943 7 H s 30 0.532032 6 C s + 37 -0.521681 8 H s 31 0.468879 6 C px + 6 -0.427101 1 C s 32 -0.385839 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.160738D+00 + MO Center= -2.3D-01, 4.4D-01, -3.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.000600 10 C py 52 -0.859497 12 H s + 16 -0.829317 2 C px 17 0.761682 2 C py + 6 -0.708414 1 C s 24 0.649924 5 H s + 46 0.636784 10 C px 50 -0.605359 11 H s + 31 -0.583463 6 C px 49 0.578885 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.172509D+00 + MO Center= -2.3D-02, -3.6D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.567739 2 C px 30 -1.552262 6 C s + 31 1.418087 6 C px 17 -1.247675 2 C py + 18 1.156681 2 C pz 45 0.877232 10 C s + 8 0.794426 1 C py 35 -0.740805 7 H s + 37 -0.633034 8 H s 12 -0.611237 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.430595D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.327550 6 C s 26 -1.257256 6 C s + 11 -0.926981 2 C s 15 0.918573 2 C s + 16 -0.857511 2 C px 37 -0.629314 8 H s + 35 -0.612638 7 H s 45 0.579148 10 C s + 2 -0.549894 1 C s 41 -0.534910 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.527583D+00 + MO Center= 6.6D-01, -4.3D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.190330 2 C py 16 2.353395 2 C px + 32 -2.265616 6 C py 45 -1.696306 10 C s + 31 -1.509525 6 C px 18 -1.381119 2 C pz + 6 1.355799 1 C s 33 1.035933 6 C pz + 7 0.878461 1 C px 35 -0.819429 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.760353D+00 + MO Center= 4.2D-01, -2.6D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.749770 6 C s 6 -2.248713 1 C s + 16 -1.905964 2 C px 45 -1.759311 10 C s + 15 -1.733845 2 C s 26 -1.294582 6 C s + 2 0.989687 1 C s 41 0.952390 10 C s + 31 -0.879903 6 C px 32 0.706532 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.905116D+00 + MO Center= 1.2D-01, -2.0D-02, 3.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.165837 2 C s 45 -2.979855 10 C s + 30 -2.390499 6 C s 6 -2.375864 1 C s + 11 -1.640346 2 C s 41 1.051598 10 C s + 2 0.802225 1 C s 31 0.700845 6 C px + 47 0.571555 10 C py 7 -0.564494 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.052859D+00 + MO Center= -5.7D-01, 9.0D-02, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.355587 1 C s 45 -4.049394 10 C s + 17 2.308969 2 C py 16 1.675167 2 C px + 2 -1.544170 1 C s 41 1.454005 10 C s + 18 -0.935080 2 C pz 47 0.812166 10 C py + 32 -0.804779 6 C py 7 0.795306 1 C px center of mass -------------- - x = -0.02292611 y = 0.10496549 z = 0.06487859 + x = 0.15997899 y = -0.23273555 z = 0.10444702 moments of inertia (a.u.) ------------------ - 194.001015723955 -11.675064177836 11.697495488103 - -11.675064177836 210.490156748986 11.772831109902 - 11.697495488103 11.772831109902 375.783829835108 + 205.815112095039 -24.484758720703 -22.047863163981 + -24.484758720703 245.227449889546 73.200221149457 + -22.047863163981 73.200221149457 336.230509712842 Multipole analysis of the density --------------------------------- @@ -59864,19 +98456,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.093349 0.477023 0.477023 -1.047396 - 1 0 1 0 -0.215916 -1.300976 -1.300976 2.386037 - 1 0 0 1 0.018784 -0.877478 -0.877478 1.773739 + 1 1 0 0 -0.180178 -2.069699 -2.069699 3.959219 + 1 0 1 0 0.052397 3.540871 3.540871 -7.029346 + 1 0 0 1 -0.099009 -1.381939 -1.381939 2.664869 - 2 2 0 0 -19.142535 -73.461607 -73.461607 127.780680 - 2 1 1 0 0.535528 -3.945871 -3.945871 8.427270 - 2 1 0 1 0.315944 3.751771 3.751771 -7.187598 - 2 0 2 0 -20.232672 -67.563462 -67.563462 114.894251 - 2 0 1 1 -0.609462 3.458757 3.458757 -7.526976 - 2 0 0 2 -20.752573 -17.174602 -17.174602 13.596631 + 2 2 0 0 -19.004177 -70.707968 -70.707968 122.411758 + 2 1 1 0 0.464513 -7.564404 -7.564404 15.593322 + 2 1 0 1 0.083676 -6.721050 -6.721050 13.525775 + 2 0 2 0 -19.453516 -59.367214 -59.367214 99.280912 + 2 0 1 1 -0.566211 23.038499 23.038499 -46.643208 + 2 0 0 2 -20.434038 -30.347238 -30.347238 40.260437 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -59897,27 +98550,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.423439 -1.277610 0.268537 0.002484 -0.004478 -0.004858 - 2 C -0.023972 0.285837 0.230769 0.013743 -0.019893 -0.026098 - 3 H -2.874968 -2.050348 -1.609743 -0.003208 -0.001885 -0.000660 - 4 H -3.977488 -0.073122 0.853124 0.007439 -0.000477 -0.001507 - 5 H -2.274363 -2.887068 1.558488 -0.000522 -0.000772 -0.002270 - 6 C 2.332380 -1.195972 -0.040518 0.010743 -0.010138 0.037880 - 7 H 2.441618 -2.824574 1.320336 0.005409 0.000507 0.034861 - 8 H 4.060981 -0.076951 0.167577 0.004677 -0.001635 0.002870 - 9 H 1.445276 -0.789795 -2.241756 -0.057808 0.061223 -0.027503 - 10 C 0.076445 2.772308 -0.148083 0.003802 -0.006613 -0.021631 - 11 H -1.550152 3.911842 0.203323 0.010421 -0.011009 0.009813 - 12 H 1.913219 3.668677 -0.341841 0.002820 -0.004830 -0.000897 + 1 C -2.248038 -1.550312 0.352127 -0.000561 0.000817 -0.002563 + 2 C 0.298339 -0.287904 0.236393 -0.003180 0.001968 -0.004652 + 3 H -2.951448 -2.058971 -1.514433 -0.001209 -0.000025 0.007598 + 4 H -3.650334 -0.302713 1.174411 0.005563 -0.006423 -0.004690 + 5 H -2.178553 -3.257901 1.467947 -0.000693 0.008277 -0.005954 + 6 C 2.403969 -1.284115 1.144263 -0.003142 0.004656 -0.007998 + 7 H 2.356506 -3.028315 2.175702 -0.003568 0.009698 -0.003456 + 8 H 4.206624 -0.343601 0.938527 -0.002465 -0.000539 -0.001212 + 9 H -0.094022 1.514311 -3.089741 0.005922 -0.012010 0.017746 + 10 C 0.382047 2.120590 -1.200308 0.000780 0.000421 0.003823 + 11 H -0.983286 3.459490 -0.469127 0.007680 -0.006319 0.001944 + 12 H 2.235830 2.998796 -1.213268 -0.005128 -0.000521 -0.000587 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 4 energy= -156.290001 + string: finished bead 4 energy= -156.367976 string: running bead 5 NWChem DFT Module @@ -59927,6 +98580,16 @@ string: finished bead 4 energy= -156.290001 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -59943,9 +98606,9 @@ string: finished bead 4 energy= -156.290001 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -59974,7 +98637,7 @@ string: finished bead 4 energy= -156.290001 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -59986,315 +98649,572 @@ string: finished bead 4 energy= -156.290001 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 417.2 - Time prior to 1st pass: 417.2 + Time after variat. SCF: 71.3 + Time prior to 1st pass: 71.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.952D+05 #integrals = 8.831D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2112082841 -2.76D+02 1.72D-03 1.40D-03 417.9 - d= 0,ls=0.0,diis 2 -156.2117210644 -5.13D-04 8.81D-04 1.20D-04 418.2 - d= 0,ls=0.0,diis 3 -156.2116331368 8.79D-05 4.73D-04 8.25D-04 418.5 - d= 0,ls=0.0,diis 4 -156.2117609794 -1.28D-04 5.59D-05 6.45D-06 418.8 - d= 0,ls=0.0,diis 5 -156.2117618397 -8.60D-07 4.39D-05 2.14D-06 419.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2117622217 -3.82D-07 9.35D-06 1.03D-07 419.4 - d= 0,ls=0.0,diis 7 -156.2117622386 -1.69D-08 2.33D-06 4.73D-09 419.7 + d= 0,ls=0.0,diis 1 -156.3683976783 -2.77D+02 9.73D-04 2.73D-03 71.4 + d= 0,ls=0.0,diis 2 -156.3687544551 -3.57D-04 4.52D-04 4.66D-04 71.4 + d= 0,ls=0.0,diis 3 -156.3687893340 -3.49D-05 1.82D-04 1.95D-04 71.4 + d= 0,ls=0.0,diis 4 -156.3688131076 -2.38D-05 3.35D-05 2.65D-06 71.5 + d= 0,ls=0.0,diis 5 -156.3688133330 -2.25D-07 1.39D-05 9.60D-07 71.5 + d= 0,ls=0.0,diis 6 -156.3688134594 -1.26D-07 2.08D-06 8.38D-09 71.6 - Total DFT energy = -156.211762238604 - One electron energy = -446.240183869675 - Coulomb energy = 194.303108503896 - Exchange-Corr. energy = -24.523742628541 - Nuclear repulsion energy = 120.249055755716 + Total DFT energy = -156.368813459442 + One electron energy = -447.593880930778 + Coulomb energy = 195.096432225998 + Exchange-Corr. energy = -24.654654947617 + Nuclear repulsion energy = 120.783290192955 - Numeric. integr. density = 31.999994571447 + Numeric. integr. density = 31.999991661298 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008671D+01 - MO Center= 3.2D-02, 1.5D+00, -1.6D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012404D+01 + MO Center= 1.6D-01, -1.5D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985567 10 C s + 10 0.985463 2 C s 11 0.110317 2 C s + 15 -0.097381 2 C s 30 0.034430 6 C s - Vector 5 Occ=2.000000D+00 E=-8.367387D-01 - MO Center= 8.8D-02, 5.4D-02, -6.4D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.010934D+01 + MO Center= -1.2D+00, -8.2D-01, 1.8D-01, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.451308 2 C s 6 0.189347 1 C s - 10 -0.174971 2 C s 30 0.173019 6 C s - 11 0.165896 2 C s + 1 0.984562 1 C s 2 0.112710 1 C s + 6 -0.096492 1 C s 40 -0.053892 10 C s - Vector 6 Occ=2.000000D+00 E=-7.018953D-01 - MO Center= -7.6D-01, -4.4D-01, 8.4D-02, r^2= 2.3D+00 + Vector 3 Occ=2.000000D+00 E=-1.010455D+01 + MO Center= 2.0D-01, 1.1D+00, -6.4D-01, r^2= 5.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.564204 1 C s 30 -0.205880 6 C s - 1 -0.186261 1 C s 2 0.176996 1 C s + 40 0.984483 10 C s 41 0.112752 10 C s + 45 -0.096566 10 C s 1 0.052586 1 C s - Vector 7 Occ=2.000000D+00 E=-6.643680D-01 - MO Center= 4.4D-01, 4.2D-01, 4.9D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.009583D+01 + MO Center= 1.3D+00, -6.8D-01, 6.1D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.400064 6 C s 45 -0.401589 10 C s - 13 -0.199888 2 C py 41 -0.160764 10 C s - 40 0.156807 10 C s + 25 0.985038 6 C s 26 0.106693 6 C s + 30 -0.082443 6 C s 15 0.026012 2 C s - Vector 8 Occ=2.000000D+00 E=-5.321495D-01 - MO Center= 4.2D-01, 1.2D-01, 7.3D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.110210D-01 + MO Center= 1.1D-01, -8.9D-02, 3.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468923 2 C s 30 -0.324697 6 C s - 45 -0.293709 10 C s 6 -0.168241 1 C s - 27 -0.154827 6 C px + 15 0.330234 2 C s 45 0.252829 10 C s + 6 0.229748 1 C s 30 0.189082 6 C s + 11 0.171542 2 C s 10 -0.162680 2 C s + 26 0.110403 6 C s 40 -0.106080 10 C s + 41 0.104908 10 C s 25 -0.099870 6 C s - Vector 9 Occ=2.000000D+00 E=-4.744795D-01 - MO Center= -9.9D-02, -1.1D-01, -2.3D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.959561D-01 + MO Center= -5.7D-01, -6.9D-02, -1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.173184 2 C px 42 0.167125 10 C px - 3 -0.156896 1 C px 16 0.155359 2 C px + 6 0.501143 1 C s 45 -0.418189 10 C s + 1 -0.164710 1 C s 2 0.155928 1 C s + 40 0.136790 10 C s 41 -0.128623 10 C s + 13 -0.105801 2 C py 23 0.101567 5 H s + 12 -0.094338 2 C px 19 0.094065 3 H s - Vector 10 Occ=2.000000D+00 E=-4.479840D-01 - MO Center= -7.1D-02, 1.6D-01, 1.1D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.811429D-01 + MO Center= 4.8D-01, -1.6D-01, 1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.201971 2 C py 43 -0.200021 10 C py - 45 -0.193131 10 C s 4 0.191741 1 C py - 27 0.192007 6 C px 17 0.169628 2 C py + 30 0.414554 6 C s 45 -0.334894 10 C s + 6 -0.228706 1 C s 26 0.174051 6 C s + 25 -0.165550 6 C s 12 0.155702 2 C px + 40 0.109147 10 C s 41 -0.104473 10 C s + 34 0.098750 7 H s 15 0.097804 2 C s - Vector 11 Occ=2.000000D+00 E=-4.315036D-01 - MO Center= -6.5D-01, -2.8D-01, 2.7D-02, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.211481D-01 + MO Center= 4.2D-01, -2.5D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.290706 1 C pz 9 0.225594 1 C pz - 19 -0.160036 3 H s + 15 0.466375 2 C s 30 -0.278876 6 C s + 45 -0.199796 10 C s 6 -0.179582 1 C s + 27 -0.176184 6 C px 3 0.149656 1 C px + 43 -0.146233 10 C py 11 0.138009 2 C s + 10 -0.133853 2 C s 36 -0.127516 8 H s - Vector 12 Occ=2.000000D+00 E=-3.810660D-01 - MO Center= -4.8D-01, 8.0D-02, 5.5D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.552167D-01 + MO Center= 4.3D-01, -2.7D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.241200 10 C py 13 0.229722 2 C py - 4 -0.196038 1 C py 21 -0.169644 4 H s - 22 -0.168820 4 H s 8 -0.159315 1 C py - 17 0.152908 2 C py + 28 0.227927 6 C py 3 -0.169572 1 C px + 34 -0.163499 7 H s 12 0.151641 2 C px + 42 0.142909 10 C px 32 0.141796 6 C py + 13 0.137606 2 C py 35 -0.127961 7 H s + 29 -0.119007 6 C pz 36 0.118231 8 H s - Vector 13 Occ=2.000000D+00 E=-3.743923D-01 - MO Center= 1.1D-01, 1.2D-01, 1.5D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.472511D-01 + MO Center= 2.3D-01, -1.4D-01, 9.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.234090 10 C px 4 0.177918 1 C py - 28 -0.169503 6 C py 46 0.167057 10 C px + 27 0.207618 6 C px 4 0.184306 1 C py + 42 -0.172196 10 C px 12 -0.163773 2 C px + 23 -0.148078 5 H s 51 -0.148589 12 H s + 43 -0.144428 10 C py 30 0.141698 6 C s + 8 0.131191 1 C py 46 -0.126533 10 C px - Vector 14 Occ=2.000000D+00 E=-3.569281D-01 - MO Center= 1.8D-01, 5.4D-03, 5.9D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.376366D-01 + MO Center= -4.6D-01, 2.8D-01, -3.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.209496 1 C px 7 0.163057 1 C px - 37 0.160146 8 H s 12 -0.157205 2 C px - 52 0.156800 12 H s 28 0.155592 6 C py - 42 0.155649 10 C px 13 -0.150169 2 C py + 44 0.233848 10 C pz 5 0.173176 1 C pz + 48 0.166782 10 C pz 38 -0.161021 9 H s + 4 0.143140 1 C py 39 -0.141707 9 H s + 49 0.134603 11 H s 21 0.131882 4 H s + 9 0.125812 1 C pz 43 0.124548 10 C py - Vector 15 Occ=2.000000D+00 E=-3.419442D-01 - MO Center= 5.4D-02, -6.5D-02, -1.2D-01, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.886094D-01 + MO Center= -8.3D-01, 5.2D-02, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.223378 2 C px 39 -0.201699 9 H s - 14 0.180360 2 C pz 27 -0.175252 6 C px - 5 -0.163197 1 C pz 16 0.163501 2 C px - 28 0.163784 6 C py 18 0.159460 2 C pz - 20 0.156707 3 H s + 5 0.273137 1 C pz 9 0.217376 1 C pz + 44 -0.204595 10 C pz 19 -0.187098 3 H s + 20 -0.170440 3 H s 48 -0.162775 10 C pz + 21 0.157018 4 H s 38 0.149064 9 H s + 49 -0.149270 11 H s 43 -0.144067 10 C py - Vector 16 Occ=2.000000D+00 E=-1.658612D-01 - MO Center= 5.5D-01, 4.4D-01, -1.9D-01, r^2= 2.7D+00 + Vector 13 Occ=2.000000D+00 E=-3.717702D-01 + MO Center= -3.1D-01, -5.4D-01, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.439999 10 C pz 33 -0.391321 6 C pz - 44 0.339187 10 C pz 29 -0.275784 6 C pz - 39 0.173161 9 H s 18 0.170611 2 C pz - 32 -0.157812 6 C py 28 -0.151752 6 C py + 4 0.219069 1 C py 23 -0.203774 5 H s + 24 -0.189172 5 H s 27 -0.179592 6 C px + 8 0.177079 1 C py 42 0.156637 10 C px + 3 -0.152176 1 C px 5 -0.147521 1 C pz + 36 -0.137507 8 H s 37 -0.134632 8 H s - Vector 17 Occ=0.000000D+00 E=-1.905543D-02 - MO Center= 6.9D-01, -9.4D-02, -6.0D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.617846D-01 + MO Center= 1.9D-01, 4.3D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.827691 9 H s 30 -0.539520 6 C s - 33 0.464711 6 C pz 48 0.309421 10 C pz - 29 0.285645 6 C pz 45 -0.269855 10 C s - 38 0.245065 9 H s 35 0.217201 7 H s - 44 0.207518 10 C pz 6 -0.151590 1 C s + 42 -0.261457 10 C px 12 0.248863 2 C px + 46 -0.219045 10 C px 3 -0.200463 1 C px + 51 -0.180235 12 H s 52 -0.177587 12 H s + 27 -0.174827 6 C px 16 0.157614 2 C px + 7 -0.152746 1 C px 50 0.124527 11 H s - Vector 18 Occ=0.000000D+00 E= 3.349423D-02 - MO Center= -2.4D-02, 2.3D-01, -4.1D-01, r^2= 2.7D+00 + Vector 15 Occ=2.000000D+00 E=-3.363117D-01 + MO Center= 3.6D-01, -2.2D-01, 1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.793122 2 C pz 39 0.748826 9 H s - 20 0.498981 3 H s 48 -0.427887 10 C pz - 14 0.401951 2 C pz 15 -0.368565 2 C s - 44 -0.200989 10 C pz 6 -0.190725 1 C s - 9 0.180094 1 C pz 45 0.169309 10 C s + 13 0.255425 2 C py 43 -0.224661 10 C py + 35 0.178021 7 H s 17 0.172907 2 C py + 28 -0.170627 6 C py 47 -0.170356 10 C py + 44 0.164818 10 C pz 3 -0.161487 1 C px + 34 0.162182 7 H s 4 -0.148963 1 C py - Vector 19 Occ=0.000000D+00 E= 1.286878D-01 - MO Center= -3.4D-01, -1.6D-01, 2.8D-01, r^2= 6.1D+00 + Vector 16 Occ=2.000000D+00 E=-2.407236D-01 + MO Center= 5.9D-01, -3.6D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.440552 1 C s 24 -0.866295 5 H s - 22 -0.853827 4 H s 37 -0.685047 8 H s - 52 -0.645608 12 H s 30 0.611258 6 C s - 45 0.590398 10 C s 20 -0.483885 3 H s - 35 -0.474714 7 H s 31 0.472035 6 C px + 33 0.323812 6 C pz 29 0.298251 6 C pz + 18 0.276618 2 C pz 14 0.271227 2 C pz + 32 0.190587 6 C py 28 0.178863 6 C py + 17 0.138965 2 C py 13 0.137415 2 C py + 39 0.135665 9 H s 20 0.126386 3 H s - Vector 20 Occ=0.000000D+00 E= 1.615637D-01 - MO Center= -3.8D-01, -7.9D-01, 5.0D-01, r^2= 4.8D+00 + Vector 17 Occ=0.000000D+00 E= 4.032190D-02 + MO Center= 5.1D-01, -3.6D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.078267 5 H s 22 -0.972735 4 H s - 8 0.932603 1 C py 35 0.919363 7 H s - 32 0.687277 6 C py 37 -0.653348 8 H s - 33 -0.381822 6 C pz 7 -0.263760 1 C px - 4 0.255702 1 C py 47 0.237067 10 C py + 33 -0.549925 6 C pz 18 0.544692 2 C pz + 32 -0.331102 6 C py 14 0.326628 2 C pz + 20 0.322637 3 H s 17 0.300084 2 C py + 29 -0.288767 6 C pz 39 0.264415 9 H s + 22 -0.241612 4 H s 50 -0.231847 11 H s - Vector 21 Occ=0.000000D+00 E= 1.665982D-01 - MO Center= -1.1D-01, 4.4D-01, 1.8D-01, r^2= 5.3D+00 + Vector 18 Occ=0.000000D+00 E= 1.221109D-01 + MO Center= -2.2D-01, 1.3D-02, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.928762 11 H s 52 -0.845086 12 H s - 7 0.815899 1 C px 46 0.747173 10 C px - 22 0.666791 4 H s 35 0.634620 7 H s - 37 -0.550379 8 H s 24 -0.437539 5 H s - 15 -0.435172 2 C s 16 0.411263 2 C px + 6 1.285621 1 C s 45 1.229440 10 C s + 24 -0.687646 5 H s 52 -0.677084 12 H s + 22 -0.662126 4 H s 30 0.660080 6 C s + 20 -0.645272 3 H s 39 -0.647828 9 H s + 50 -0.621605 11 H s 37 -0.548822 8 H s - Vector 22 Occ=0.000000D+00 E= 1.784120D-01 - MO Center= -3.1D-01, -4.1D-01, -1.5D-01, r^2= 6.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.597824D-01 + MO Center= -1.4D-01, 1.3D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.779370 1 C s 20 -1.177726 3 H s - 30 -0.876395 6 C s 37 0.673168 8 H s - 35 0.667856 7 H s 45 -0.635152 10 C s - 24 -0.625839 5 H s 52 0.602976 12 H s - 15 -0.498725 2 C s 22 -0.498029 4 H s + 52 0.878225 12 H s 46 -0.816749 10 C px + 24 0.754284 5 H s 22 -0.676208 4 H s + 39 -0.662255 9 H s 50 -0.644565 11 H s + 20 -0.621773 3 H s 37 0.529390 8 H s + 8 0.492772 1 C py 7 -0.464128 1 C px - Vector 23 Occ=0.000000D+00 E= 2.026648D-01 - MO Center= 2.7D-01, -3.9D-01, 8.0D-02, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.716179D-01 + MO Center= 6.1D-01, -5.2D-01, 4.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.642036 6 C s 20 -0.944462 3 H s - 37 -0.910553 8 H s 35 -0.887354 7 H s - 9 -0.828015 1 C pz 15 -0.739417 2 C s - 45 -0.735997 10 C s 50 0.554343 11 H s - 24 0.537915 5 H s 52 0.480662 12 H s + 37 -1.006388 8 H s 35 0.978152 7 H s + 24 0.747467 5 H s 32 0.683122 6 C py + 8 0.631266 1 C py 52 -0.518092 12 H s + 31 0.432310 6 C px 46 0.394609 10 C px + 22 -0.366837 4 H s 33 -0.347969 6 C pz - Vector 24 Occ=0.000000D+00 E= 2.074661D-01 - MO Center= -5.7D-01, 5.6D-01, -4.5D-02, r^2= 5.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.886205D-01 + MO Center= -7.0D-01, 1.8D-01, -3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.636290 10 C s 20 -0.975331 3 H s - 50 -0.963904 11 H s 9 -0.905373 1 C pz - 52 -0.884517 12 H s 22 0.736119 4 H s - 24 0.557481 5 H s 30 -0.508097 6 C s - 37 0.378970 8 H s 18 0.362331 2 C pz + 6 1.796046 1 C s 45 -1.693174 10 C s + 39 0.873463 9 H s 22 -0.825330 4 H s + 50 0.796449 11 H s 20 -0.790113 3 H s + 24 -0.779343 5 H s 52 0.707987 12 H s + 7 -0.255606 1 C px 47 -0.251351 10 C py - Vector 25 Occ=0.000000D+00 E= 2.462573D-01 - MO Center= -2.2D-01, -2.8D-01, 1.9D-01, r^2= 4.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.967644D-01 + MO Center= 2.8D-01, -2.0D-01, -7.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.690716 2 C s 6 -1.150371 1 C s - 31 0.910679 6 C px 7 -0.896453 1 C px - 45 -0.864846 10 C s 8 -0.744912 1 C py - 30 -0.669613 6 C s 35 0.593314 7 H s - 37 -0.566685 8 H s 16 -0.436637 2 C px + 30 1.323168 6 C s 35 -0.826543 7 H s + 39 0.790487 9 H s 37 -0.776330 8 H s + 50 -0.671594 11 H s 20 0.657540 3 H s + 6 -0.616654 1 C s 45 -0.615370 10 C s + 48 0.560586 10 C pz 52 0.542350 12 H s - Vector 26 Occ=0.000000D+00 E= 2.481533D-01 - MO Center= 1.7D-01, 4.5D-01, 2.4D-01, r^2= 6.1D+00 + Vector 23 Occ=0.000000D+00 E= 2.014657D-01 + MO Center= 3.9D-02, -3.8D-03, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.127082 11 H s 46 0.914173 10 C px - 52 -0.901914 12 H s 32 -0.874870 6 C py - 37 0.870423 8 H s 35 -0.790303 7 H s - 24 0.770670 5 H s 22 -0.693362 4 H s - 15 0.661510 2 C s 30 -0.564262 6 C s + 30 1.298799 6 C s 22 0.812171 4 H s + 35 -0.790005 7 H s 50 0.759707 11 H s + 37 -0.715694 8 H s 45 -0.688212 10 C s + 9 -0.675298 1 C pz 48 -0.644897 10 C pz + 20 -0.627783 3 H s 39 -0.602570 9 H s - Vector 27 Occ=0.000000D+00 E= 3.534540D-01 - MO Center= 3.8D-01, 1.5D-01, 5.5D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.109454D-01 + MO Center= -9.4D-01, 2.4D-01, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.357213 2 C px 30 -1.442980 6 C s - 15 1.333124 2 C s 46 -1.294799 10 C px - 32 -1.238882 6 C py 31 1.068235 6 C px - 52 0.968747 12 H s 50 -0.958558 11 H s - 6 0.946661 1 C s 7 0.862799 1 C px + 20 1.111162 3 H s 39 -1.004382 9 H s + 50 0.992266 11 H s 22 -0.955899 4 H s + 9 0.878742 1 C pz 48 -0.801365 10 C pz + 47 -0.466034 10 C py 8 0.392442 1 C py + 7 -0.241733 1 C px 15 0.232747 2 C s - Vector 28 Occ=0.000000D+00 E= 4.070385D-01 - MO Center= 1.6D-01, 9.1D-01, -6.9D-02, r^2= 3.7D+00 + Vector 25 Occ=0.000000D+00 E= 2.410314D-01 + MO Center= 2.3D-01, -2.3D-01, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.816711 2 C py 47 2.355520 10 C py - 45 -2.337341 10 C s 15 1.399398 2 C s - 31 -1.276251 6 C px 30 0.786863 6 C s - 37 0.786028 8 H s 7 0.689073 1 C px - 52 -0.548658 12 H s 8 -0.528713 1 C py + 24 1.094412 5 H s 52 -1.038190 12 H s + 46 0.864966 10 C px 35 -0.858771 7 H s + 37 0.719967 8 H s 8 0.631451 1 C py + 50 0.584797 11 H s 22 -0.558470 4 H s + 32 -0.520877 6 C py 7 -0.518232 1 C px - Vector 29 Occ=0.000000D+00 E= 6.473553D-01 - MO Center= -2.4D-01, -3.8D-01, 5.8D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.618960D-01 + MO Center= -2.2D-01, 1.0D-03, -1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.576726 1 C py 31 0.520105 6 C px - 7 -0.463121 1 C px 27 -0.444341 6 C px - 43 0.390490 10 C py 3 0.382375 1 C px - 21 -0.382014 4 H s 47 -0.377278 10 C py - 4 -0.362682 1 C py 23 0.314627 5 H s + 15 2.996773 2 C s 45 -1.216985 10 C s + 6 -1.034983 1 C s 47 1.031572 10 C py + 7 -0.969611 1 C px 30 -0.794151 6 C s + 8 -0.602114 1 C py 16 -0.580997 2 C px + 48 -0.409662 10 C pz 31 0.349357 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.511941D-01 + MO Center= 2.4D-01, -1.1D-01, 7.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.872985 2 C py 16 1.441190 2 C px + 7 1.354459 1 C px 45 -1.279986 10 C s + 32 -1.234259 6 C py 47 1.198659 10 C py + 6 1.165351 1 C s 37 1.135184 8 H s + 35 -1.100071 7 H s 18 -0.787106 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.390555D-01 + MO Center= 1.1D+00, -5.7D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.963289 6 C s 16 -2.621528 2 C px + 31 -2.493860 6 C px 15 -2.322761 2 C s + 17 1.308022 2 C py 18 -1.237950 2 C pz + 32 1.107944 6 C py 33 -1.063028 6 C pz + 8 -0.872812 1 C py 46 0.867654 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.473021D-01 + MO Center= -4.2D-01, 7.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587008 10 C px 8 0.578034 1 C py + 4 -0.455653 1 C py 42 0.440673 10 C px + 23 0.377515 5 H s 47 -0.371124 10 C py + 9 -0.360453 1 C pz 51 0.358262 12 H s + 15 -0.339666 2 C s 27 -0.289261 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.895587D-01 + MO Center= -2.6D-01, -4.6D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.017853 1 C px 3 -0.674238 1 C px + 32 -0.531128 6 C py 16 0.524032 2 C px + 46 -0.475592 10 C px 31 -0.435169 6 C px + 48 -0.354338 10 C pz 15 -0.324343 2 C s + 36 0.307791 8 H s 6 0.301589 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.014816D-01 + MO Center= 3.8D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.588222 6 C pz 47 0.579403 10 C py + 9 0.570629 1 C pz 33 0.546518 6 C pz + 14 -0.440251 2 C pz 48 0.397447 10 C pz + 5 -0.282609 1 C pz 43 -0.282958 10 C py + 49 -0.266457 11 H s 19 0.259538 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.231572D-01 + MO Center= 1.5D-01, 3.1D-01, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.850010 10 C py 16 0.829311 2 C px + 43 0.603966 10 C py 7 0.597935 1 C px + 8 0.577986 1 C py 48 0.541077 10 C pz + 15 -0.534412 2 C s 30 -0.527904 6 C s + 44 -0.439064 10 C pz 3 -0.422458 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.578817D-01 + MO Center= -3.2D-01, 1.4D-01, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.926013 10 C pz 9 -0.760646 1 C pz + 47 0.576768 10 C py 44 -0.569532 10 C pz + 8 -0.544256 1 C py 5 0.459401 1 C pz + 19 -0.342357 3 H s 38 0.339045 9 H s + 21 0.330596 4 H s 4 0.292891 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.200804D-01 + MO Center= 6.8D-01, -3.0D-01, 3.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.756983 6 C pz 29 -0.657708 6 C pz + 17 -0.538155 2 C py 32 0.538025 6 C py + 28 -0.469418 6 C py 48 -0.394156 10 C pz + 16 0.370612 2 C px 14 0.355259 2 C pz + 30 -0.350706 6 C s 13 0.283156 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.513296D-01 + MO Center= 8.1D-01, -3.2D-01, 3.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.956033 6 C s 16 -0.782435 2 C px + 34 -0.582218 7 H s 8 -0.545655 1 C py + 9 0.463366 1 C pz 13 0.453913 2 C py + 47 -0.447494 10 C py 46 0.441456 10 C px + 33 0.408698 6 C pz 27 -0.398420 6 C px + + Vector 36 Occ=0.000000D+00 E= 8.552232D-01 + MO Center= 4.3D-01, -1.3D-01, 1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.814318 2 C px 17 0.777623 2 C py + 7 0.767571 1 C px 12 -0.616322 2 C px + 47 0.538403 10 C py 36 -0.527929 8 H s + 8 0.415545 1 C py 48 -0.398889 10 C pz + 13 -0.385074 2 C py 51 -0.356076 12 H s + + Vector 37 Occ=0.000000D+00 E= 8.898594D-01 + MO Center= -1.1D-01, -3.4D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.534383 2 C pz 16 1.283299 2 C px + 30 -1.183499 6 C s 9 -0.967942 1 C pz + 46 -0.911938 10 C px 45 0.893208 10 C s + 17 -0.878005 2 C py 6 0.650623 1 C s + 7 -0.621712 1 C px 14 -0.572362 2 C pz + + Vector 38 Occ=0.000000D+00 E= 9.280751D-01 + MO Center= -1.6D-01, -1.2D-01, -4.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.143579 1 C py 17 -1.137256 2 C py + 48 1.035212 10 C pz 16 0.992481 2 C px + 9 0.894157 1 C pz 18 -0.784777 2 C pz + 47 0.679776 10 C py 22 -0.667661 4 H s + 30 -0.669175 6 C s 46 -0.662424 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.929223D-01 + MO Center= -6.3D-01, 5.5D-02, -2.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.998538 2 C px 30 -0.791230 6 C s + 18 0.583185 2 C pz 19 0.549685 3 H s + 21 0.504800 4 H s 20 -0.489725 3 H s + 46 -0.484696 10 C px 38 0.472321 9 H s + 49 0.459972 11 H s 8 0.436666 1 C py + + Vector 40 Occ=0.000000D+00 E= 1.000816D+00 + MO Center= 2.1D-01, 2.5D-02, -2.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.471552 10 C px 17 -1.095896 2 C py + 16 -0.900072 2 C px 52 -0.892023 12 H s + 6 -0.828554 1 C s 8 0.827108 1 C py + 9 -0.774401 1 C pz 45 0.749632 10 C s + 37 -0.745701 8 H s 24 0.731900 5 H s + + Vector 41 Occ=0.000000D+00 E= 1.049428D+00 + MO Center= -7.9D-01, -2.9D-02, -2.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.887798 3 H s 19 -0.658310 3 H s + 18 0.624353 2 C pz 22 -0.613699 4 H s + 50 -0.599337 11 H s 21 0.548914 4 H s + 39 0.531462 9 H s 49 0.492795 11 H s + 5 -0.479964 1 C pz 38 -0.448660 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.060535D+00 + MO Center= 8.1D-01, -4.9D-01, 4.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.493236 6 C py 37 -1.313862 8 H s + 35 1.277417 7 H s 31 1.027850 6 C px + 46 -0.850775 10 C px 28 -0.718022 6 C py + 22 0.635825 4 H s 8 -0.629391 1 C py + 33 -0.586610 6 C pz 52 0.527968 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.090251D+00 + MO Center= -5.7D-01, -1.2D-02, 1.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.746221 5 H s 22 0.684887 4 H s + 50 -0.662462 11 H s 24 -0.608638 5 H s + 49 0.586460 11 H s 21 -0.553630 4 H s + 32 -0.518159 6 C py 51 -0.516470 12 H s + 9 -0.472447 1 C pz 17 -0.420471 2 C py + + Vector 44 Occ=0.000000D+00 E= 1.092334D+00 + MO Center= -4.7D-01, 2.5D-01, -6.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.087936 9 H s 20 -0.844309 3 H s + 38 -0.736841 9 H s 50 -0.721856 11 H s + 22 0.590446 4 H s 19 0.535737 3 H s + 48 0.474976 10 C pz 47 0.448332 10 C py + 23 -0.431613 5 H s 44 -0.431459 10 C pz + + Vector 45 Occ=0.000000D+00 E= 1.121144D+00 + MO Center= 3.3D-01, -1.2D-02, 4.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.934735 5 H s 52 0.918771 12 H s + 51 -0.834855 12 H s 23 -0.699846 5 H s + 35 -0.614189 7 H s 37 -0.541471 8 H s + 30 0.505636 6 C s 31 0.489789 6 C px + 6 -0.396456 1 C s 32 -0.388898 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.162579D+00 + MO Center= -4.1D-01, 4.1D-01, -3.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.930305 10 C py 52 -0.839790 12 H s + 24 0.718859 5 H s 6 -0.683819 1 C s + 46 0.633430 10 C px 8 0.591901 1 C py + 17 0.587338 2 C py 38 0.579384 9 H s + 50 -0.573050 11 H s 49 0.565990 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.173112D+00 + MO Center= 9.3D-02, -3.6D-01, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.654853 2 C px 30 -1.601787 6 C s + 31 1.476483 6 C px 17 -1.318107 2 C py + 18 1.232746 2 C pz 45 0.835637 10 C s + 35 -0.774915 7 H s 8 0.733861 1 C py + 37 -0.686890 8 H s 12 -0.632445 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.429704D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.316093 6 C s 26 -1.254254 6 C s + 11 -0.927250 2 C s 15 0.925488 2 C s + 16 -0.845516 2 C px 37 -0.626010 8 H s + 35 -0.614124 7 H s 45 0.582114 10 C s + 2 -0.548091 1 C s 41 -0.540082 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.529128D+00 + MO Center= 6.6D-01, -4.2D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.202466 2 C py 16 2.357196 2 C px + 32 -2.258029 6 C py 45 -1.677867 10 C s + 31 -1.518727 6 C px 18 -1.386566 2 C pz + 6 1.364318 1 C s 33 1.026829 6 C pz + 7 0.889930 1 C px 35 -0.810359 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.759473D+00 + MO Center= 4.3D-01, -2.7D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.786233 6 C s 6 -2.209306 1 C s + 16 -1.898019 2 C px 15 -1.774323 2 C s + 45 -1.772772 10 C s 26 -1.302112 6 C s + 2 0.979750 1 C s 41 0.946853 10 C s + 31 -0.904691 6 C px 11 0.710674 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.907473D+00 + MO Center= 9.6D-02, -4.1D-02, 3.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.148916 2 C s 45 -2.940074 10 C s + 6 -2.475728 1 C s 30 -2.349638 6 C s + 11 -1.635845 2 C s 41 1.037326 10 C s + 2 0.836452 1 C s 31 0.695452 6 C px + 7 -0.580391 1 C px 47 0.555566 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.052341D+00 + MO Center= -5.6D-01, 1.1D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.327499 1 C s 45 -4.115606 10 C s + 17 2.334461 2 C py 16 1.669260 2 C px + 2 -1.532566 1 C s 41 1.465428 10 C s + 18 -0.964371 2 C pz 32 -0.822094 6 C py + 47 0.815365 10 C py 7 0.786560 1 C px center of mass -------------- - x = -0.01326910 y = 0.10580544 z = 0.04572876 + x = 0.15990702 y = -0.23286536 z = 0.10081339 moments of inertia (a.u.) ------------------ - 195.936781906696 -11.532340725929 4.999442847822 - -11.532340725929 214.012602939713 21.850934009732 - 4.999442847822 21.850934009732 378.628245442911 + 206.441346755893 -24.614627849654 -22.286400907733 + -24.614627849654 245.311964984385 73.668551841379 + -22.286400907733 73.668551841379 335.987786019760 Multipole analysis of the density --------------------------------- @@ -60303,19 +99223,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.251336 0.376844 0.376844 -1.005024 - 1 0 1 0 -0.258767 -1.493703 -1.493703 2.728640 - 1 0 0 1 -0.013380 -0.627499 -0.627499 1.241618 + 1 1 0 0 -0.182253 -2.062074 -2.062074 3.941895 + 1 0 1 0 0.056203 3.535111 3.535111 -7.014018 + 1 0 0 1 -0.096309 -1.332168 -1.332168 2.568026 - 2 2 0 0 -19.500605 -73.960858 -73.960858 128.421112 - 2 1 1 0 0.880851 -3.985739 -3.985739 8.852329 - 2 1 0 1 0.102020 1.697658 1.697658 -3.293297 - 2 0 2 0 -20.888845 -67.956751 -67.956751 115.024656 - 2 0 1 1 -0.447426 6.545303 6.545303 -13.538032 - 2 0 0 2 -20.602633 -17.563181 -17.563181 14.523728 + 2 2 0 0 -18.987473 -70.584761 -70.584761 122.182049 + 2 1 1 0 0.460826 -7.597467 -7.597467 15.655760 + 2 1 0 1 0.103968 -6.791472 -6.791472 13.686911 + 2 0 2 0 -19.447117 -59.431281 -59.431281 99.415446 + 2 0 1 1 -0.603193 23.184115 23.184115 -46.971423 + 2 0 0 2 -20.416885 -30.485367 -30.485367 40.553849 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -60336,27 +99317,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.427271 -1.280878 0.266152 0.001537 -0.002418 -0.000928 - 2 C 0.028023 0.223758 0.093499 0.011187 -0.020491 -0.003767 - 3 H -2.959766 -1.969168 -1.611237 0.000942 0.001013 -0.000310 - 4 H -3.942907 -0.074249 0.958815 0.002709 -0.001363 -0.001247 - 5 H -2.250170 -2.927473 1.502866 -0.002072 -0.001207 -0.001702 - 6 C 2.384084 -1.198942 0.156566 -0.002691 0.000851 0.024331 - 7 H 2.443600 -2.867089 1.383260 0.002772 0.005767 0.020649 - 8 H 4.075930 -0.046537 0.215760 -0.001079 -0.000492 -0.000110 - 9 H 0.998079 -0.182885 -2.329546 -0.029340 0.038851 -0.029010 - 10 C 0.060348 2.790534 -0.295768 0.003629 -0.006887 -0.018798 - 11 H -1.541863 3.908589 0.210425 0.011036 -0.007674 0.011270 - 12 H 1.900962 3.680622 -0.411416 0.001369 -0.005951 -0.000378 + 1 C -2.244342 -1.554027 0.351737 -0.000549 0.000726 -0.002219 + 2 C 0.300401 -0.292202 0.220984 -0.003438 0.002104 -0.004360 + 3 H -2.965684 -2.045836 -1.509513 -0.000744 0.000179 0.008469 + 4 H -3.636846 -0.313313 1.197015 0.005892 -0.006949 -0.004968 + 5 H -2.171749 -3.269636 1.453039 -0.001147 0.008608 -0.006121 + 6 C 2.401700 -1.279866 1.149756 -0.003195 0.005001 -0.007219 + 7 H 2.351027 -3.025296 2.179630 -0.003318 0.009403 -0.003735 + 8 H 4.207756 -0.344867 0.953477 -0.002435 -0.000903 -0.000924 + 9 H -0.143388 1.572084 -3.099950 0.005178 -0.009571 0.017509 + 10 C 0.380813 2.120537 -1.207827 0.001425 -0.000171 0.004110 + 11 H -0.968753 3.458831 -0.454782 0.007841 -0.007574 -0.000018 + 12 H 2.238097 2.987360 -1.238792 -0.005510 -0.000852 -0.000524 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 5 energy= -156.211762 + string: finished bead 5 energy= -156.368813 string: running bead 6 NWChem DFT Module @@ -60366,6 +99347,16 @@ string: finished bead 5 energy= -156.211762 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -60382,9 +99373,9 @@ string: finished bead 5 energy= -156.211762 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -60413,7 +99404,7 @@ string: finished bead 5 energy= -156.211762 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -60425,314 +99416,572 @@ string: finished bead 5 energy= -156.211762 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 420.5 - Time prior to 1st pass: 420.5 + Time after variat. SCF: 71.8 + Time prior to 1st pass: 71.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.949D+05 #integrals = 8.845D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1530718 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2108276963 -2.76D+02 1.70D-03 1.38D-03 421.3 - d= 0,ls=0.0,diis 2 -156.2113341094 -5.06D-04 8.40D-04 9.98D-05 421.6 - d= 0,ls=0.0,diis 3 -156.2112603689 7.37D-05 4.40D-04 7.12D-04 421.9 - d= 0,ls=0.0,diis 4 -156.2113705609 -1.10D-04 5.61D-05 6.97D-06 422.2 - d= 0,ls=0.0,diis 5 -156.2113714204 -8.59D-07 4.67D-05 2.41D-06 422.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2113718585 -4.38D-07 9.37D-06 9.38D-08 422.8 - d= 0,ls=0.0,diis 7 -156.2113718745 -1.59D-08 2.15D-06 4.37D-09 423.1 + d= 0,ls=0.0,diis 1 -156.3695197498 -2.77D+02 1.00D-03 2.81D-03 71.9 + d= 0,ls=0.0,diis 2 -156.3698818588 -3.62D-04 4.75D-04 5.23D-04 71.9 + d= 0,ls=0.0,diis 3 -156.3699228155 -4.10D-05 1.90D-04 2.03D-04 71.9 + d= 0,ls=0.0,diis 4 -156.3699475852 -2.48D-05 3.80D-05 4.11D-06 72.0 + d= 0,ls=0.0,diis 5 -156.3699480129 -4.28D-07 1.35D-05 8.89D-07 72.0 + d= 0,ls=0.0,diis 6 -156.3699481303 -1.17D-07 2.17D-06 9.12D-09 72.0 - Total DFT energy = -156.211371874479 - One electron energy = -446.229267762669 - Coulomb energy = 194.297351383809 - Exchange-Corr. energy = -24.523637132460 - Nuclear repulsion energy = 120.244181636842 + Total DFT energy = -156.369948130291 + One electron energy = -447.305246187961 + Coulomb energy = 194.949404224010 + Exchange-Corr. energy = -24.649929903547 + Nuclear repulsion energy = 120.635823737207 - Numeric. integr. density = 31.999992271409 + Numeric. integr. density = 31.999995213617 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008687D+01 - MO Center= 1.3D+00, -6.2D-01, 2.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012464D+01 + MO Center= 1.6D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985567 6 C s + 10 0.985482 2 C s 11 0.110267 2 C s + 15 -0.097116 2 C s 30 0.034302 6 C s - Vector 5 Occ=2.000000D+00 E=-8.368242D-01 - MO Center= 5.8D-02, 1.0D-01, -7.5D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.010939D+01 + MO Center= -1.2D+00, -8.2D-01, 1.8D-01, r^2= 5.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.451920 2 C s 6 0.189422 1 C s - 10 -0.175038 2 C s 45 0.172245 10 C s - 11 0.165916 2 C s + 1 0.984248 1 C s 2 0.112668 1 C s + 6 -0.096365 1 C s 40 -0.059737 10 C s - Vector 6 Occ=2.000000D+00 E=-7.019250D-01 - MO Center= -8.1D-01, -3.6D-01, 6.9D-02, r^2= 2.3D+00 + Vector 3 Occ=2.000000D+00 E=-1.010510D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 5.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.564197 1 C s 45 -0.204748 10 C s - 1 -0.186286 1 C s 2 0.177032 1 C s + 40 0.984141 10 C s 41 0.112656 10 C s + 45 -0.096358 10 C s 1 0.058443 1 C s - Vector 7 Occ=2.000000D+00 E=-6.643033D-01 - MO Center= 5.3D-01, 2.7D-01, 7.4D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.009648D+01 + MO Center= 1.3D+00, -6.8D-01, 6.1D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.401364 6 C s 45 -0.400191 10 C s - 13 -0.175203 2 C py 26 0.160595 6 C s - 25 -0.156657 6 C s + 25 0.985025 6 C s 26 0.106658 6 C s + 30 -0.082270 6 C s 15 0.025903 2 C s - Vector 8 Occ=2.000000D+00 E=-5.322402D-01 - MO Center= 2.7D-01, 3.9D-01, 2.5D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.100787D-01 + MO Center= 1.1D-01, -9.5D-02, 3.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468896 2 C s 45 -0.325081 10 C s - 30 -0.294064 6 C s 43 -0.178738 10 C py - 6 -0.168076 1 C s + 15 0.330372 2 C s 45 0.251407 10 C s + 6 0.231580 1 C s 30 0.189924 6 C s + 11 0.171660 2 C s 10 -0.162589 2 C s + 26 0.110747 6 C s 40 -0.105399 10 C s + 41 0.104333 10 C s 25 -0.100198 6 C s - Vector 9 Occ=2.000000D+00 E=-4.745177D-01 - MO Center= -1.8D-01, 2.9D-02, -4.9D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.955676D-01 + MO Center= -5.5D-01, -4.0D-02, -1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.183799 1 C px 42 -0.156139 10 C px + 6 0.495170 1 C s 45 -0.425450 10 C s + 1 -0.162817 1 C s 2 0.154142 1 C s + 40 0.139243 10 C s 41 -0.131058 10 C s + 13 -0.106967 2 C py 23 0.100502 5 H s + 19 0.092855 3 H s 21 0.093198 4 H s - Vector 10 Occ=2.000000D+00 E=-4.479871D-01 - MO Center= 4.3D-02, -3.7D-02, 1.4D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.810189D-01 + MO Center= 4.6D-01, -1.8D-01, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.216152 1 C py 27 0.205058 6 C px - 30 0.192942 6 C s 13 0.155963 2 C py - 42 -0.153591 10 C px 8 0.152627 1 C py + 30 0.415010 6 C s 45 -0.328074 10 C s + 6 -0.239354 1 C s 26 0.173995 6 C s + 25 -0.165417 6 C s 12 0.156897 2 C px + 40 0.106929 10 C s 41 -0.102399 10 C s + 34 0.098247 7 H s 15 0.097526 2 C s - Vector 11 Occ=2.000000D+00 E=-4.315595D-01 - MO Center= -6.1D-01, -3.5D-01, 4.0D-02, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.214435D-01 + MO Center= 4.3D-01, -2.6D-01, 2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.271538 1 C pz 9 0.211428 1 C pz - 28 0.167617 6 C py 19 -0.159839 3 H s + 15 0.465629 2 C s 30 -0.279985 6 C s + 45 -0.197553 10 C s 6 -0.179566 1 C s + 27 -0.175890 6 C px 3 0.147946 1 C px + 43 -0.145722 10 C py 11 0.138278 2 C s + 10 -0.133983 2 C s 36 -0.127406 8 H s - Vector 12 Occ=2.000000D+00 E=-3.809392D-01 - MO Center= -2.3D-01, -3.7D-01, 1.3D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.551416D-01 + MO Center= 4.3D-01, -2.7D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.177328 6 C py 5 0.174337 1 C pz - 27 0.172704 6 C px 23 0.170898 5 H s - 24 0.169982 5 H s 43 -0.164692 10 C py - 12 -0.160719 2 C px 13 0.152671 2 C py + 28 0.226708 6 C py 3 -0.171610 1 C px + 34 -0.161459 7 H s 12 0.148552 2 C px + 13 0.141907 2 C py 42 0.142523 10 C px + 32 0.141745 6 C py 35 -0.126537 7 H s + 36 0.120250 8 H s 29 -0.115776 6 C pz - Vector 13 Occ=2.000000D+00 E=-3.743672D-01 - MO Center= 1.1D-01, 1.6D-01, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.469552D-01 + MO Center= 2.2D-01, -1.5D-01, 9.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.231022 10 C px 4 0.201910 1 C py - 28 -0.196042 6 C py 46 0.170207 10 C px - 8 0.162339 1 C py + 27 0.206838 6 C px 4 0.188029 1 C py + 42 -0.174671 10 C px 12 -0.166734 2 C px + 23 -0.149028 5 H s 51 -0.148386 12 H s + 30 0.139386 6 C s 43 -0.139338 10 C py + 8 0.134007 1 C py 46 -0.128453 10 C px - Vector 14 Occ=2.000000D+00 E=-3.570232D-01 - MO Center= 4.3D-02, 2.4D-01, 1.6D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.363328D-01 + MO Center= -4.8D-01, 2.7D-01, -3.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.225798 1 C px 12 -0.223656 2 C px - 42 0.193851 10 C px 7 0.178335 1 C px - 27 0.174358 6 C px 52 0.159035 12 H s - 37 0.156714 8 H s 46 0.154984 10 C px - 16 -0.151153 2 C px + 44 0.229689 10 C pz 5 0.183745 1 C pz + 48 0.164790 10 C pz 38 -0.156057 9 H s + 4 0.138239 1 C py 39 -0.138355 9 H s + 49 0.136578 11 H s 9 0.133734 1 C pz + 21 0.132213 4 H s 14 0.128084 2 C pz - Vector 15 Occ=2.000000D+00 E=-3.422055D-01 - MO Center= -5.5D-02, 1.1D-01, -1.5D-01, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.878741D-01 + MO Center= -8.2D-01, 9.8D-02, -3.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.240538 2 C py 43 -0.203089 10 C py - 39 -0.201234 9 H s 17 0.180218 2 C py - 20 0.157071 3 H s 29 0.153438 6 C pz + 5 0.266653 1 C pz 9 0.212327 1 C pz + 44 -0.212172 10 C pz 19 -0.182277 3 H s + 48 -0.168805 10 C pz 20 -0.165771 3 H s + 21 0.158613 4 H s 38 0.151787 9 H s + 49 -0.152339 11 H s 43 -0.143950 10 C py - Vector 16 Occ=2.000000D+00 E=-1.654857D-01 - MO Center= 6.3D-01, 2.9D-01, -1.7D-01, r^2= 2.7D+00 + Vector 13 Occ=2.000000D+00 E=-3.714644D-01 + MO Center= -2.9D-01, -5.2D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.416450 10 C pz 33 0.409780 6 C pz - 29 0.309034 6 C pz 44 -0.308238 10 C pz - 18 0.184935 2 C pz 32 0.177397 6 C py - 39 0.171443 9 H s 28 0.157123 6 C py + 4 0.219053 1 C py 23 -0.203893 5 H s + 24 -0.189805 5 H s 8 0.176648 1 C py + 27 -0.172190 6 C px 42 0.165844 10 C px + 5 -0.149507 1 C pz 3 -0.144488 1 C px + 36 -0.135256 8 H s 37 -0.131700 8 H s - Vector 17 Occ=0.000000D+00 E=-1.951653D-02 - MO Center= 3.2D-01, 5.5D-01, -7.1D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.625290D-01 + MO Center= 1.8D-01, 3.9D-01, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.824732 9 H s 45 -0.536891 10 C s - 48 0.470061 10 C pz 33 0.303662 6 C pz - 44 0.284661 10 C pz 30 -0.270500 6 C s - 38 0.245061 9 H s 50 0.215480 11 H s - 29 0.213554 6 C pz 6 -0.151208 1 C s + 42 -0.255637 10 C px 12 0.247356 2 C px + 46 -0.214486 10 C px 3 -0.199472 1 C px + 27 -0.177840 6 C px 51 -0.173376 12 H s + 52 -0.169465 12 H s 16 0.157005 2 C px + 7 -0.152172 1 C px 50 0.123116 11 H s - Vector 18 Occ=0.000000D+00 E= 3.354612D-02 - MO Center= 2.0D-01, -1.5D-01, -3.5D-01, r^2= 2.7D+00 + Vector 15 Occ=2.000000D+00 E=-3.366877D-01 + MO Center= 3.6D-01, -2.3D-01, 1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.799224 2 C pz 39 0.753415 9 H s - 20 0.499401 3 H s 33 -0.403377 6 C pz - 14 0.399759 2 C pz 15 -0.372538 2 C s - 6 -0.191529 1 C s 9 0.184285 1 C pz - 29 -0.179680 6 C pz 30 0.167624 6 C s + 13 0.250690 2 C py 43 -0.225504 10 C py + 35 0.174997 7 H s 47 -0.171635 10 C py + 3 -0.169985 1 C px 17 0.169410 2 C py + 28 -0.168067 6 C py 34 0.160068 7 H s + 44 0.155823 10 C pz 4 -0.149152 1 C py - Vector 19 Occ=0.000000D+00 E= 1.286666D-01 - MO Center= -3.9D-01, -8.3D-02, 2.7D-01, r^2= 6.1D+00 + Vector 16 Occ=2.000000D+00 E=-2.408992D-01 + MO Center= 5.9D-01, -3.6D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.440841 1 C s 22 -0.862526 4 H s - 24 -0.858628 5 H s 52 -0.684012 12 H s - 37 -0.644669 8 H s 45 0.611019 10 C s - 30 0.590557 6 C s 47 0.500289 10 C py - 20 -0.483961 3 H s 50 -0.475127 11 H s + 33 0.323183 6 C pz 29 0.297839 6 C pz + 18 0.273589 2 C pz 14 0.269273 2 C pz + 32 0.190655 6 C py 28 0.178343 6 C py + 17 0.142894 2 C py 13 0.141249 2 C py + 39 0.134267 9 H s 20 0.126018 3 H s - Vector 20 Occ=0.000000D+00 E= 1.616473D-01 - MO Center= -9.8D-01, 2.3D-01, 3.2D-01, r^2= 4.8D+00 + Vector 17 Occ=0.000000D+00 E= 3.983938D-02 + MO Center= 5.1D-01, -3.5D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.089506 4 H s 24 -0.969713 5 H s - 50 0.909480 11 H s 8 -0.712270 1 C py - 7 0.698831 1 C px 46 0.695946 10 C px - 52 -0.654358 12 H s 47 -0.311141 10 C py - 48 -0.203400 10 C pz 3 0.197729 1 C px + 33 -0.549233 6 C pz 18 0.541495 2 C pz + 32 -0.330220 6 C py 14 0.325127 2 C pz + 20 0.309920 3 H s 17 0.302630 2 C py + 29 -0.289434 6 C pz 39 0.261825 9 H s + 22 -0.248015 4 H s 50 -0.240107 11 H s - Vector 21 Occ=0.000000D+00 E= 1.665635D-01 - MO Center= 2.5D-01, -1.7D-01, 2.9D-01, r^2= 5.3D+00 + Vector 18 Occ=0.000000D+00 E= 1.222345D-01 + MO Center= -2.1D-01, 6.4D-03, -1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.932203 7 H s 37 -0.839713 8 H s - 8 0.741869 1 C py 24 0.655054 5 H s - 32 0.640999 6 C py 50 0.643272 11 H s - 52 -0.550600 12 H s 46 0.494891 10 C px - 15 -0.443367 2 C s 22 -0.439264 4 H s + 6 1.283488 1 C s 45 1.230697 10 C s + 24 -0.695324 5 H s 52 -0.685279 12 H s + 30 0.662683 6 C s 22 -0.654526 4 H s + 20 -0.642896 3 H s 39 -0.640123 9 H s + 50 -0.619988 11 H s 37 -0.548084 8 H s - Vector 22 Occ=0.000000D+00 E= 1.783795D-01 - MO Center= -5.2D-01, -4.1D-02, -2.2D-01, r^2= 6.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.601011D-01 + MO Center= -1.8D-01, 1.1D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.777176 1 C s 20 -1.179083 3 H s - 45 -0.872731 10 C s 50 0.670770 11 H s - 52 0.670804 12 H s 30 -0.635598 6 C s - 22 -0.611425 4 H s 37 0.612522 8 H s - 24 -0.512061 5 H s 15 -0.498575 2 C s + 52 0.866660 12 H s 46 -0.815214 10 C px + 24 0.751674 5 H s 22 -0.686977 4 H s + 39 -0.657984 9 H s 20 -0.648130 3 H s + 50 -0.645040 11 H s 37 0.514925 8 H s + 8 0.500329 1 C py 7 -0.470060 1 C px - Vector 23 Occ=0.000000D+00 E= 2.028505D-01 - MO Center= -2.6D-01, 5.0D-01, -7.8D-02, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.712018D-01 + MO Center= 6.2D-01, -5.0D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.640630 10 C s 20 -0.948223 3 H s - 52 -0.909972 12 H s 50 -0.888075 11 H s - 9 -0.845022 1 C pz 15 -0.735492 2 C s - 30 -0.730726 6 C s 35 0.550068 7 H s - 22 0.540864 4 H s 37 0.480344 8 H s + 37 -1.008718 8 H s 35 0.973369 7 H s + 24 0.718332 5 H s 32 0.679127 6 C py + 8 0.613767 1 C py 52 -0.522973 12 H s + 31 0.438217 6 C px 46 0.403444 10 C px + 6 0.363059 1 C s 22 -0.360359 4 H s - Vector 24 Occ=0.000000D+00 E= 2.073099D-01 - MO Center= 1.7D-01, -6.8D-01, 1.7D-01, r^2= 5.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.883677D-01 + MO Center= -6.8D-01, 1.9D-01, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.640519 6 C s 20 -0.971656 3 H s - 35 -0.965167 7 H s 9 -0.917471 1 C pz - 37 -0.886092 8 H s 24 0.734211 5 H s - 22 0.555783 4 H s 45 -0.513624 10 C s - 52 0.379960 12 H s 16 -0.346495 2 C px + 6 1.772010 1 C s 45 -1.709139 10 C s + 39 0.856757 9 H s 50 0.815366 11 H s + 22 -0.801475 4 H s 24 -0.794719 5 H s + 20 -0.780770 3 H s 52 0.724004 12 H s + 47 -0.270527 10 C py 7 -0.254743 1 C px - Vector 25 Occ=0.000000D+00 E= 2.462379D-01 - MO Center= -4.3D-01, 3.3D-02, 1.4D-01, r^2= 4.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.972823D-01 + MO Center= 5.2D-01, -3.2D-01, 5.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.721020 2 C s 6 -1.151803 1 C s - 7 -1.048320 1 C px 30 -0.870639 6 C s - 45 -0.700575 10 C s 47 0.655337 10 C py - 16 -0.613224 2 C px 46 0.604034 10 C px - 50 0.557195 11 H s 52 -0.521374 12 H s + 30 1.487378 6 C s 35 -0.918715 7 H s + 37 -0.864614 8 H s 39 0.695480 9 H s + 45 -0.694490 10 C s 6 -0.686912 1 C s + 52 0.610885 12 H s 20 0.583394 3 H s + 24 0.567792 5 H s 50 -0.556470 11 H s - Vector 26 Occ=0.000000D+00 E= 2.481925D-01 - MO Center= 3.9D-01, 1.1D-01, 3.0D-01, r^2= 6.1D+00 + Vector 23 Occ=0.000000D+00 E= 2.010101D-01 + MO Center= -2.1D-01, 8.9D-02, 5.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.111259 7 H s 37 -0.907646 8 H s - 52 0.900729 12 H s 50 -0.818081 11 H s - 46 -0.809003 10 C px 22 0.768160 4 H s - 32 0.769874 6 C py 8 -0.712947 1 C py - 24 -0.708226 5 H s 45 -0.531058 10 C s + 30 1.110409 6 C s 22 0.876119 4 H s + 50 0.824775 11 H s 9 -0.731521 1 C pz + 39 -0.711167 9 H s 48 -0.714389 10 C pz + 20 -0.702332 3 H s 35 -0.673393 7 H s + 37 -0.613094 8 H s 45 -0.562374 10 C s - Vector 27 Occ=0.000000D+00 E= 3.534681D-01 - MO Center= 2.7D-01, 3.4D-01, 2.2D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.102002D-01 + MO Center= -9.4D-01, 2.6D-01, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.755579 2 C py 16 1.601627 2 C px - 47 1.539824 10 C py 45 -1.443622 10 C s - 32 -1.421757 6 C py 15 1.336160 2 C s - 7 1.131370 1 C px 37 0.967834 8 H s - 35 -0.957445 7 H s 6 0.945095 1 C s + 20 1.091674 3 H s 39 -1.011831 9 H s + 50 0.994934 11 H s 22 -0.968236 4 H s + 9 0.862325 1 C pz 48 -0.808196 10 C pz + 47 -0.465007 10 C py 8 0.412710 1 C py + 7 -0.232002 1 C px 5 0.217547 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.069334D-01 - MO Center= 8.2D-01, -2.3D-01, 1.3D-01, r^2= 3.7D+00 + Vector 25 Occ=0.000000D+00 E= 2.407957D-01 + MO Center= 2.3D-01, -2.3D-01, 2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.329282 6 C s 31 2.222125 6 C px - 16 2.195601 2 C px 17 -1.832458 2 C py - 15 1.388355 2 C s 47 -0.998102 10 C py - 32 -0.867931 6 C py 8 0.841015 1 C py - 46 -0.794818 10 C px 45 0.790721 10 C s + 24 1.089064 5 H s 52 -1.045034 12 H s + 46 0.871470 10 C px 35 -0.844619 7 H s + 37 0.727896 8 H s 8 0.620348 1 C py + 50 0.566559 11 H s 22 -0.542728 4 H s + 7 -0.525027 1 C px 32 -0.520611 6 C py - Vector 29 Occ=0.000000D+00 E= 6.473521D-01 - MO Center= -4.9D-01, 5.1D-02, -1.7D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.605980D-01 + MO Center= -2.2D-01, 7.5D-03, -1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.644598 1 C py 4 -0.482957 1 C py - 46 -0.464992 10 C px 31 0.406259 6 C px - 27 -0.390639 6 C px 23 0.383311 5 H s - 42 0.364928 10 C px 47 -0.332667 10 C py - 43 0.317005 10 C py 21 -0.312770 4 H s + 15 2.988803 2 C s 45 -1.210629 10 C s + 6 -1.036900 1 C s 47 1.023023 10 C py + 7 -0.957206 1 C px 30 -0.786776 6 C s + 8 -0.608292 1 C py 16 -0.581043 2 C px + 48 -0.428021 10 C pz 31 0.347049 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.511098D-01 + MO Center= 2.4D-01, -1.2D-01, 7.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.877399 2 C py 16 1.418068 2 C px + 7 1.354610 1 C px 45 -1.265870 10 C s + 32 -1.221308 6 C py 47 1.195283 10 C py + 6 1.160164 1 C s 37 1.128303 8 H s + 35 -1.100903 7 H s 18 -0.796277 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.392631D-01 + MO Center= 1.1D+00, -5.7D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.950421 6 C s 16 -2.614260 2 C px + 31 -2.481967 6 C px 15 -2.323821 2 C s + 17 1.291016 2 C py 18 -1.250249 2 C pz + 32 1.105664 6 C py 33 -1.090189 6 C pz + 8 -0.869151 1 C py 46 0.865508 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.472265D-01 + MO Center= -4.2D-01, 7.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.593974 10 C px 8 0.580320 1 C py + 4 -0.456337 1 C py 42 0.442928 10 C px + 23 0.377048 5 H s 9 -0.359907 1 C pz + 51 0.359043 12 H s 47 -0.356829 10 C py + 15 -0.333412 2 C s 27 -0.288062 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.901108D-01 + MO Center= -2.3D-01, -4.3D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.005956 1 C px 3 -0.662589 1 C px + 32 -0.540612 6 C py 16 0.488655 2 C px + 46 -0.469578 10 C px 31 -0.440343 6 C px + 48 -0.362596 10 C pz 47 0.324019 10 C py + 36 0.312817 8 H s 34 -0.298363 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.008182D-01 + MO Center= 3.8D-01, -2.2D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.578400 6 C pz 9 0.562251 1 C pz + 33 0.534905 6 C pz 47 0.532443 10 C py + 14 -0.446426 2 C pz 48 0.425407 10 C pz + 5 -0.280487 1 C pz 43 -0.262730 10 C py + 49 -0.261999 11 H s 13 -0.260506 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.216270D-01 + MO Center= 1.2D-01, 2.9D-01, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.856792 10 C py 16 0.842091 2 C px + 7 0.622487 1 C px 43 0.603619 10 C py + 8 0.572975 1 C py 15 -0.557181 2 C s + 48 0.538359 10 C pz 30 -0.530315 6 C s + 3 -0.443131 1 C px 44 -0.427134 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.587056D-01 + MO Center= -3.3D-01, 1.2D-01, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.917042 10 C pz 9 -0.787377 1 C pz + 47 0.564264 10 C py 44 -0.555780 10 C pz + 8 -0.540807 1 C py 5 0.470489 1 C pz + 19 -0.341790 3 H s 21 0.333590 4 H s + 38 0.333759 9 H s 4 0.294755 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.195147D-01 + MO Center= 7.1D-01, -3.2D-01, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.788980 6 C pz 29 -0.683516 6 C pz + 32 0.521840 6 C py 17 -0.478473 2 C py + 28 -0.454686 6 C py 14 0.374101 2 C pz + 48 -0.358117 10 C pz 18 -0.293236 2 C pz + 13 0.284135 2 C py 16 0.282636 2 C px + + Vector 35 Occ=0.000000D+00 E= 8.518322D-01 + MO Center= 1.0D+00, -4.8D-01, 4.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.920823 6 C s 34 -0.624438 7 H s + 16 -0.573756 2 C px 36 -0.502807 8 H s + 8 -0.455247 1 C py 46 0.444411 10 C px + 27 -0.441434 6 C px 31 0.399108 6 C px + 9 0.390351 1 C pz 33 0.388256 6 C pz + + Vector 36 Occ=0.000000D+00 E= 8.540656D-01 + MO Center= 2.2D-01, -3.0D-02, 3.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.884981 2 C px 17 0.855758 2 C py + 7 0.776704 1 C px 47 0.644743 10 C py + 12 -0.583832 2 C px 8 0.498545 1 C py + 13 -0.470733 2 C py 48 -0.440822 10 C pz + 36 -0.434306 8 H s 51 -0.394300 12 H s + + Vector 37 Occ=0.000000D+00 E= 8.922809D-01 + MO Center= -1.2D-01, -2.7D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.460366 2 C px 18 1.463224 2 C pz + 30 -1.300867 6 C s 46 -0.993660 10 C px + 9 -0.944652 1 C pz 17 -0.912912 2 C py + 45 0.916887 10 C s 6 0.701178 1 C s + 7 -0.622171 1 C px 52 0.536460 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.277580D-01 + MO Center= -1.5D-01, -1.2D-01, -4.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.085539 1 C py 17 -1.069161 2 C py + 48 1.062012 10 C pz 9 0.972387 1 C pz + 18 -0.900821 2 C pz 16 0.877835 2 C px + 47 0.696724 10 C py 22 -0.647464 4 H s + 46 -0.597031 10 C px 50 -0.599485 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.912363D-01 + MO Center= -6.1D-01, 9.7D-02, -2.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.019688 2 C px 30 -0.784997 6 C s + 18 0.542162 2 C pz 19 0.536553 3 H s + 46 -0.524715 10 C px 21 0.503405 4 H s + 38 0.476851 9 H s 49 0.469030 11 H s + 20 -0.448533 3 H s 8 0.410556 1 C py + + Vector 40 Occ=0.000000D+00 E= 1.000713D+00 + MO Center= 1.8D-01, -2.1D-02, -2.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.441767 10 C px 17 -1.111180 2 C py + 52 -0.867124 12 H s 8 0.861099 1 C py + 16 -0.847831 2 C px 6 -0.808572 1 C s + 9 -0.767750 1 C pz 45 0.756380 10 C s + 24 0.749033 5 H s 37 -0.748155 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.049488D+00 + MO Center= -8.0D-01, 1.3D-02, -3.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.866079 3 H s 19 -0.652553 3 H s + 22 -0.628946 4 H s 18 0.624259 2 C pz + 50 -0.617388 11 H s 21 0.552063 4 H s + 39 0.545681 9 H s 49 0.505046 11 H s + 5 -0.465390 1 C pz 38 -0.464908 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.059727D+00 + MO Center= 8.4D-01, -4.9D-01, 4.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.501208 6 C py 37 -1.322062 8 H s + 35 1.288289 7 H s 31 1.034912 6 C px + 46 -0.841076 10 C px 28 -0.722939 6 C py + 8 -0.620024 1 C py 22 0.598045 4 H s + 33 -0.593540 6 C pz 52 0.519580 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.089385D+00 + MO Center= -7.7D-01, 3.8D-01, -1.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.919634 11 H s 22 0.879388 4 H s + 39 0.785015 9 H s 49 0.680086 11 H s + 20 -0.626342 3 H s 21 -0.620775 4 H s + 9 -0.591595 1 C pz 48 0.565415 10 C pz + 23 0.478304 5 H s 32 -0.409223 6 C py + + Vector 44 Occ=0.000000D+00 E= 1.091180D+00 + MO Center= -3.0D-01, -1.4D-01, -3.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.806068 9 H s 23 -0.711513 5 H s + 20 -0.656213 3 H s 38 -0.608716 9 H s + 51 0.596013 12 H s 24 0.586973 5 H s + 17 0.504671 2 C py 19 0.492336 3 H s + 52 -0.483565 12 H s 50 -0.386061 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.119775D+00 + MO Center= 3.6D-01, 1.5D-03, 3.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.951374 12 H s 24 0.916853 5 H s + 51 -0.840124 12 H s 23 -0.699262 5 H s + 35 -0.613006 7 H s 37 -0.558052 8 H s + 31 0.513297 6 C px 30 0.482122 6 C s + 32 -0.382570 6 C py 6 -0.370584 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.161908D+00 + MO Center= -5.7D-01, 3.4D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.840096 10 C py 52 -0.818569 12 H s + 24 0.775403 5 H s 8 0.698043 1 C py + 6 -0.626874 1 C s 46 0.607728 10 C px + 38 0.567392 9 H s 39 -0.546352 9 H s + 49 0.532375 11 H s 50 -0.527406 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.173057D+00 + MO Center= 2.0D-01, -3.1D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.715193 2 C px 30 -1.636622 6 C s + 31 1.502496 6 C px 17 -1.364636 2 C py + 18 1.293270 2 C pz 35 -0.787668 7 H s + 45 0.771924 10 C s 37 -0.729032 8 H s + 8 0.650445 1 C py 12 -0.648666 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.428597D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.305728 6 C s 26 -1.252055 6 C s + 11 -0.927552 2 C s 15 0.927422 2 C s + 16 -0.831053 2 C px 37 -0.622154 8 H s + 35 -0.614763 7 H s 45 0.577713 10 C s + 2 -0.546300 1 C s 41 -0.543759 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.529006D+00 + MO Center= 6.6D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.202798 2 C py 16 2.339136 2 C px + 32 -2.246746 6 C py 45 -1.638740 10 C s + 31 -1.522989 6 C px 18 -1.391507 2 C pz + 6 1.371006 1 C s 33 1.017054 6 C pz + 7 0.894829 1 C px 35 -0.798661 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.757451D+00 + MO Center= 4.3D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.803402 6 C s 6 -2.155605 1 C s + 16 -1.868544 2 C px 15 -1.800909 2 C s + 45 -1.793969 10 C s 26 -1.308098 6 C s + 2 0.970256 1 C s 41 0.943045 10 C s + 31 -0.926980 6 C px 11 0.717922 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909517D+00 + MO Center= 7.4D-02, -6.0D-02, 2.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.118919 2 C s 45 -2.888833 10 C s + 6 -2.561065 1 C s 30 -2.307638 6 C s + 11 -1.632202 2 C s 41 1.019364 10 C s + 2 0.870505 1 C s 31 0.680699 6 C px + 7 -0.593525 1 C px 47 0.536453 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.050349D+00 + MO Center= -5.5D-01, 1.2D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.281339 1 C s 45 -4.155819 10 C s + 17 2.344015 2 C py 16 1.654921 2 C px + 2 -1.520514 1 C s 41 1.475940 10 C s + 18 -0.988251 2 C pz 32 -0.837141 6 C py + 47 0.810224 10 C py 7 0.777206 1 C px center of mass -------------- - x = -0.00201356 y = 0.08646119 z = 0.04653949 + x = 0.15908684 y = -0.23267385 z = 0.09426326 moments of inertia (a.u.) ------------------ - 196.940301155153 -13.371175581273 -2.367709687120 - -13.371175581273 217.614000123881 34.660268519467 - -2.367709687120 34.660268519467 374.128073649742 + 207.787703797346 -24.566673170894 -22.550936960355 + -24.566673170894 245.885311178703 74.501265803705 + -22.550936960355 74.501265803705 336.266895947851 Multipole analysis of the density --------------------------------- @@ -60741,19 +99990,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.345112 0.268805 0.268805 -0.882722 - 1 0 1 0 -0.101475 -1.307949 -1.307949 2.514423 - 1 0 0 1 -0.041648 -0.620619 -0.620619 1.199589 + 1 1 0 0 -0.181788 -2.043633 -2.043633 3.905478 + 1 0 1 0 0.060376 3.522535 3.522535 -6.984694 + 1 0 0 1 -0.093239 -1.235144 -1.235144 2.377049 - 2 2 0 0 -19.628092 -73.639848 -73.639848 127.651605 - 2 1 1 0 0.855532 -4.590694 -4.590694 10.036921 - 2 1 0 1 -0.427281 -0.643313 -0.643313 0.859346 - 2 0 2 0 -20.441356 -66.814291 -66.814291 113.187227 - 2 0 1 1 0.382709 10.618113 10.618113 -20.853518 - 2 0 0 2 -20.900191 -19.004864 -19.004864 17.109536 + 2 2 0 0 -18.989426 -70.509330 -70.509330 122.029235 + 2 1 1 0 0.444169 -7.582583 -7.582583 15.609336 + 2 1 0 1 0.126046 -6.859989 -6.859989 13.846024 + 2 0 2 0 -19.441051 -59.618197 -59.618197 99.795344 + 2 0 1 1 -0.644723 23.425918 23.425918 -47.496558 + 2 0 0 2 -20.400722 -30.728606 -30.728606 41.056491 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -60774,27 +100084,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.427205 -1.280932 0.266098 -0.001149 0.002158 -0.001694 - 2 C 0.111984 0.080137 0.114232 -0.011237 0.017815 -0.010019 - 3 H -3.011410 -1.884039 -1.625135 0.001407 0.000263 -0.000192 - 4 H -3.921014 -0.066610 1.018451 -0.001815 -0.001644 -0.001631 - 5 H -2.257547 -2.956411 1.448083 0.000334 0.002590 -0.001914 - 6 C 2.374852 -1.165536 0.388337 -0.001350 0.001491 -0.020037 - 7 H 2.451209 -2.911581 1.397936 -0.002603 0.015749 0.007206 - 8 H 4.072985 -0.032734 0.226284 -0.004365 0.003762 -0.002111 - 9 H 0.612783 0.470902 -2.445943 0.022497 -0.049444 -0.013737 - 10 C 0.070847 2.754896 -0.533468 -0.004117 0.003185 0.023524 - 11 H -1.504993 3.878026 0.203714 0.003301 0.004837 0.020633 - 12 H 1.892394 3.685486 -0.434993 -0.000904 -0.000762 -0.000027 + 1 C -2.242211 -1.558523 0.351015 -0.000563 0.000578 -0.001757 + 2 C 0.303121 -0.295909 0.203819 -0.003292 0.002093 -0.003712 + 3 H -2.977673 -2.033124 -1.509304 -0.000365 0.000260 0.008211 + 4 H -3.625326 -0.320969 1.219495 0.005557 -0.006636 -0.004737 + 5 H -2.163156 -3.283582 1.440173 -0.001331 0.008051 -0.005649 + 6 C 2.400388 -1.277755 1.154103 -0.002869 0.004635 -0.006047 + 7 H 2.349006 -3.025774 2.184075 -0.002852 0.008374 -0.003587 + 8 H 4.209794 -0.346296 0.966250 -0.002177 -0.001028 -0.000663 + 9 H -0.189426 1.632249 -3.121105 0.004393 -0.007250 0.015963 + 10 C 0.375716 2.123468 -1.223640 0.001555 -0.000644 0.003608 + 11 H -0.958418 3.465080 -0.445666 0.007094 -0.007534 -0.001222 + 12 H 2.238597 2.980033 -1.268648 -0.005150 -0.000901 -0.000408 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 6 energy= -156.211372 + string: finished bead 6 energy= -156.369948 string: running bead 7 NWChem DFT Module @@ -60804,6 +100114,16 @@ string: finished bead 6 energy= -156.211372 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -60820,9 +100140,9 @@ string: finished bead 6 energy= -156.211372 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -60851,7 +100171,7 @@ string: finished bead 6 energy= -156.211372 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -60863,330 +100183,572 @@ string: finished bead 6 energy= -156.211372 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 423.7 - Time prior to 1st pass: 423.7 + Time after variat. SCF: 72.3 + Time prior to 1st pass: 72.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.870D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 32.000039623994 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2886575277 -2.77D+02 1.53D-03 3.09D-03 424.5 - Grid integrated density: 32.000039380862 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2892849917 -6.27D-04 7.20D-04 5.45D-04 424.8 - Grid integrated density: 32.000039380941 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2892945381 -9.55D-06 3.50D-04 5.01D-04 425.1 - Grid integrated density: 32.000039384234 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2893596021 -6.51D-05 7.27D-05 2.10D-05 425.4 - Grid integrated density: 32.000039380080 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2893621571 -2.55D-06 2.49D-05 1.08D-06 425.8 - Grid integrated density: 32.000039379250 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2893623186 -1.61D-07 5.69D-06 6.60D-08 426.1 - Grid integrated density: 32.000039379941 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2893623280 -9.45D-09 2.37D-06 4.18D-09 426.4 + d= 0,ls=0.0,diis 1 -156.3708175640 -2.77D+02 9.18D-04 2.29D-03 72.4 + d= 0,ls=0.0,diis 2 -156.3711064622 -2.89D-04 4.48D-04 4.75D-04 72.4 + d= 0,ls=0.0,diis 3 -156.3711457161 -3.93D-05 1.79D-04 1.69D-04 72.4 + d= 0,ls=0.0,diis 4 -156.3711662256 -2.05D-05 3.91D-05 5.31D-06 72.5 + d= 0,ls=0.0,diis 5 -156.3711668525 -6.27D-07 1.11D-05 5.85D-07 72.5 + d= 0,ls=0.0,diis 6 -156.3711669297 -7.72D-08 2.07D-06 8.61D-09 72.5 - Total DFT energy = -156.289362328011 - One electron energy = -447.355426832486 - Coulomb energy = 194.909177330895 - Exchange-Corr. energy = -24.563857027209 - Nuclear repulsion energy = 120.720744200788 + Total DFT energy = -156.371166929680 + One electron energy = -446.797775565939 + Coulomb energy = 194.690296116129 + Exchange-Corr. energy = -24.639703049604 + Nuclear repulsion energy = 120.376015569733 - Numeric. integr. density = 32.000039379941 + Numeric. integr. density = 32.000012021565 - Total iterative time = 2.7s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008775D+01 - MO Center= 1.2D+00, -5.9D-01, 2.7D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012565D+01 + MO Center= 1.6D-01, -1.6D-01, 1.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985462 6 C s + 10 0.985497 2 C s 11 0.110200 2 C s + 15 -0.096681 2 C s 30 0.034080 6 C s - Vector 5 Occ=2.000000D+00 E=-8.261605D-01 - MO Center= 5.3D-02, 1.4D-01, -3.3D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.010985D+01 + MO Center= -1.2D+00, -8.2D-01, 1.8D-01, r^2= 6.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.382301 2 C s 45 0.238288 10 C s - 6 0.191248 1 C s 10 -0.167408 2 C s - 11 0.165352 2 C s 30 0.158122 6 C s + 1 0.983396 1 C s 2 0.112560 1 C s + 6 -0.096093 1 C s 40 -0.072835 10 C s - Vector 6 Occ=2.000000D+00 E=-6.975254D-01 - MO Center= -8.0D-01, -2.7D-01, 5.3D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.010635D+01 + MO Center= 1.9D-01, 1.1D+00, -6.5D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562474 1 C s 45 -0.279366 10 C s - 1 -0.184019 1 C s 2 0.174114 1 C s + 40 0.983271 10 C s 41 0.112439 10 C s + 45 -0.095764 10 C s 1 0.071562 1 C s - Vector 7 Occ=2.000000D+00 E=-6.716710D-01 - MO Center= 5.6D-01, 1.7D-01, 7.3D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.009748D+01 + MO Center= 1.3D+00, -6.8D-01, 6.1D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.415874 6 C s 45 -0.400930 10 C s - 26 0.169699 6 C s 25 -0.163736 6 C s - 13 -0.150217 2 C py + 25 0.985032 6 C s 26 0.106611 6 C s + 30 -0.082005 6 C s 15 0.025747 2 C s - Vector 8 Occ=2.000000D+00 E=-5.213609D-01 - MO Center= 2.4D-01, 3.1D-01, 4.8D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.086151D-01 + MO Center= 1.1D-01, -1.0D-01, 3.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468795 2 C s 45 -0.276695 10 C s - 30 -0.266735 6 C s 43 -0.195108 10 C py - 6 -0.180312 1 C s 27 -0.150676 6 C px + 15 0.330803 2 C s 45 0.249236 10 C s + 6 0.233552 1 C s 30 0.191503 6 C s + 11 0.171723 2 C s 10 -0.162461 2 C s + 26 0.111314 6 C s 40 -0.104331 10 C s + 41 0.103374 10 C s 25 -0.100734 6 C s - Vector 9 Occ=2.000000D+00 E=-4.692928D-01 - MO Center= -1.1D-01, 2.5D-01, -8.7D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.946849D-01 + MO Center= -5.3D-01, -4.5D-03, -1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.157096 1 C px 43 0.151469 10 C py + 6 0.488053 1 C s 45 -0.433858 10 C s + 1 -0.160452 1 C s 2 0.151873 1 C s + 40 0.142063 10 C s 41 -0.133856 10 C s + 13 -0.108027 2 C py 23 0.099078 5 H s + 19 0.091219 3 H s 21 0.091526 4 H s - Vector 10 Occ=2.000000D+00 E=-4.466568D-01 - MO Center= 1.4D-01, -4.5D-02, 1.4D-01, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.806290D-01 + MO Center= 4.4D-01, -1.9D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.214317 1 C py 27 0.200805 6 C px - 30 0.186868 6 C s 42 -0.186175 10 C px - 12 -0.185060 2 C px + 30 0.415569 6 C s 45 -0.320200 10 C s + 6 -0.251717 1 C s 26 0.173831 6 C s + 25 -0.165170 6 C s 12 0.158135 2 C px + 40 0.104406 10 C s 41 -0.100067 10 C s + 34 0.097579 7 H s 15 0.096523 2 C s - Vector 11 Occ=2.000000D+00 E=-4.298021D-01 - MO Center= -2.2D-01, -2.8D-01, 7.5D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.214872D-01 + MO Center= 4.4D-01, -2.7D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.222595 6 C py 5 0.186223 1 C pz - 21 0.157891 4 H s + 15 0.465121 2 C s 30 -0.281113 6 C s + 45 -0.194916 10 C s 6 -0.180242 1 C s + 27 -0.175824 6 C px 3 0.145750 1 C px + 43 -0.144811 10 C py 11 0.138513 2 C s + 10 -0.134147 2 C s 36 -0.127193 8 H s - Vector 12 Occ=2.000000D+00 E=-3.910143D-01 - MO Center= -6.4D-01, -2.5D-01, -1.2D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.546659D-01 + MO Center= 4.3D-01, -2.7D-01, 2.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.288300 1 C pz 9 0.231976 1 C pz - 19 -0.194884 3 H s 20 -0.181985 3 H s + 28 0.224389 6 C py 3 -0.173251 1 C px + 34 -0.158169 7 H s 13 0.146939 2 C py + 12 0.142457 2 C px 32 0.141254 6 C py + 42 0.138885 10 C px 35 -0.124542 7 H s + 36 0.124698 8 H s 29 -0.111513 6 C pz - Vector 13 Occ=2.000000D+00 E=-3.732660D-01 - MO Center= -1.8D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.463373D-01 + MO Center= 2.1D-01, -1.6D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.211999 1 C py 27 -0.194209 6 C px - 3 -0.182317 1 C px 21 0.174951 4 H s - 8 0.173221 1 C py 22 0.170257 4 H s - 36 -0.164264 8 H s 37 -0.160008 8 H s - 23 -0.155293 5 H s 42 0.152268 10 C px + 27 0.203341 6 C px 4 0.191173 1 C py + 42 -0.178625 10 C px 12 -0.172223 2 C px + 23 -0.149938 5 H s 51 -0.148642 12 H s + 8 0.136395 1 C py 30 0.136507 6 C s + 43 -0.133322 10 C py 46 -0.131426 10 C px - Vector 14 Occ=2.000000D+00 E=-3.521449D-01 - MO Center= -6.2D-02, 4.6D-01, -2.2D-02, r^2= 3.2D+00 + Vector 11 Occ=2.000000D+00 E=-4.348120D-01 + MO Center= -5.1D-01, 2.5D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.239216 2 C px 42 -0.233445 10 C px - 3 -0.214637 1 C px 52 -0.207069 12 H s - 46 -0.185998 10 C px 51 -0.184247 12 H s - 7 -0.168308 1 C px 4 -0.156675 1 C py - 27 -0.154636 6 C px + 44 0.225347 10 C pz 5 0.192713 1 C pz + 48 0.162738 10 C pz 38 -0.151070 9 H s + 9 0.140623 1 C pz 49 0.137698 11 H s + 39 -0.135078 9 H s 4 0.134246 1 C py + 21 0.132951 4 H s 14 0.131335 2 C pz - Vector 15 Occ=2.000000D+00 E=-3.241165D-01 - MO Center= 8.5D-02, 3.5D-01, -1.0D-01, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.870748D-01 + MO Center= -8.0D-01, 1.4D-01, -3.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.280298 2 C py 17 0.210436 2 C py - 44 0.209026 10 C pz 43 -0.195452 10 C py - 48 0.179227 10 C pz 39 -0.175741 9 H s - 29 0.153072 6 C pz + 5 0.259625 1 C pz 44 -0.219197 10 C pz + 9 0.206901 1 C pz 19 -0.177124 3 H s + 48 -0.174496 10 C pz 20 -0.160914 3 H s + 21 0.160073 4 H s 38 0.154528 9 H s + 49 -0.154931 11 H s 22 0.143498 4 H s - Vector 16 Occ=2.000000D+00 E=-2.122799D-01 - MO Center= 6.0D-01, -3.5D-02, -3.4D-02, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-3.709758D-01 + MO Center= -2.6D-01, -4.8D-01, 2.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.356350 6 C pz 18 0.316663 2 C pz - 29 0.313485 6 C pz 14 0.268682 2 C pz - 48 -0.234163 10 C pz 44 -0.212145 10 C pz - 39 0.196446 9 H s 32 0.163326 6 C py - 28 0.150615 6 C py + 4 0.217426 1 C py 23 -0.202347 5 H s + 24 -0.189045 5 H s 42 0.177423 10 C px + 8 0.174870 1 C py 27 -0.163613 6 C px + 5 -0.150508 1 C pz 46 0.136467 10 C px + 3 -0.135718 1 C px 36 -0.133154 8 H s - Vector 17 Occ=0.000000D+00 E= 3.459561D-02 - MO Center= 3.7D-01, -2.6D-01, 2.7D-02, r^2= 2.7D+00 + Vector 14 Occ=2.000000D+00 E=-3.631790D-01 + MO Center= 1.6D-01, 3.4D-01, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.675613 2 C pz 33 -0.559323 6 C pz - 20 0.449023 3 H s 39 0.398400 9 H s - 14 0.374275 2 C pz 29 -0.274999 6 C pz - 32 -0.217054 6 C py 30 0.184793 6 C s - 6 -0.180710 1 C s 9 0.173177 1 C pz + 42 -0.247526 10 C px 12 0.243885 2 C px + 46 -0.207989 10 C px 3 -0.197302 1 C px + 27 -0.180488 6 C px 51 -0.164129 12 H s + 52 -0.159124 12 H s 16 0.154789 2 C px + 7 -0.150938 1 C px 50 0.122466 11 H s - Vector 18 Occ=0.000000D+00 E= 6.319398D-02 - MO Center= -9.3D-02, 9.1D-01, -8.4D-01, r^2= 2.9D+00 + Vector 15 Occ=2.000000D+00 E=-3.366586D-01 + MO Center= 3.4D-01, -2.3D-01, 1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.089365 9 H s 45 -1.022230 10 C s - 50 0.548044 11 H s 48 0.542152 10 C pz - 6 -0.389281 1 C s 22 0.300564 4 H s - 20 0.272538 3 H s 30 -0.246386 6 C s - 15 -0.244915 2 C s 44 0.235667 10 C pz + 13 0.245044 2 C py 43 -0.225345 10 C py + 3 -0.179983 1 C px 47 -0.172464 10 C py + 35 0.170200 7 H s 17 0.165872 2 C py + 28 -0.163147 6 C py 34 0.156198 7 H s + 4 -0.149570 1 C py 37 -0.147120 8 H s - Vector 19 Occ=0.000000D+00 E= 1.350684D-01 - MO Center= 5.2D-02, -8.9D-02, 1.6D-01, r^2= 6.1D+00 + Vector 16 Occ=2.000000D+00 E=-2.410972D-01 + MO Center= 5.9D-01, -3.5D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.339620 1 C s 24 -0.953669 5 H s - 52 -0.872862 12 H s 37 -0.720451 8 H s - 30 0.633743 6 C s 22 -0.561345 4 H s - 31 0.502420 6 C px 35 -0.460736 7 H s - 47 0.429084 10 C py 20 -0.417838 3 H s + 33 0.322528 6 C pz 29 0.297415 6 C pz + 18 0.270724 2 C pz 14 0.267302 2 C pz + 32 0.190721 6 C py 28 0.177791 6 C py + 17 0.146928 2 C py 13 0.145293 2 C py + 39 0.132266 9 H s 20 0.125649 3 H s - Vector 20 Occ=0.000000D+00 E= 1.631800D-01 - MO Center= -4.6D-01, 9.4D-01, -8.9D-04, r^2= 4.7D+00 + Vector 17 Occ=0.000000D+00 E= 3.905188D-02 + MO Center= 5.2D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.119788 11 H s 22 0.907038 4 H s - 46 0.852589 10 C px 52 -0.784026 12 H s - 7 0.646297 1 C px 39 -0.596235 9 H s - 48 -0.526827 10 C pz 35 0.405534 7 H s - 37 -0.330478 8 H s 47 -0.313467 10 C py + 33 -0.548028 6 C pz 18 0.537443 2 C pz + 32 -0.328834 6 C py 14 0.323367 2 C pz + 17 0.305250 2 C py 20 0.296533 3 H s + 29 -0.290017 6 C pz 39 0.260255 9 H s + 22 -0.252898 4 H s 50 -0.247026 11 H s - Vector 21 Occ=0.000000D+00 E= 1.692085D-01 - MO Center= -1.8D-01, -6.3D-01, 4.2D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.220192D-01 + MO Center= -2.0D-01, 3.9D-03, -1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.995755 5 H s 8 0.948662 1 C py - 22 -0.875154 4 H s 35 0.869616 7 H s - 37 -0.817920 8 H s 32 0.673345 6 C py - 47 0.342332 10 C py 33 -0.283866 6 C pz - 45 -0.284398 10 C s 4 0.260282 1 C py + 6 1.276292 1 C s 45 1.231829 10 C s + 24 -0.699299 5 H s 52 -0.691645 12 H s + 30 0.663906 6 C s 22 -0.645756 4 H s + 20 -0.638965 3 H s 39 -0.632914 9 H s + 50 -0.619347 11 H s 37 -0.545418 8 H s - Vector 22 Occ=0.000000D+00 E= 1.795843D-01 - MO Center= -7.1D-01, 9.2D-02, -1.9D-01, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.600183D-01 + MO Center= -2.1D-01, 9.5D-02, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.692719 1 C s 20 -1.153070 3 H s - 45 -0.901230 10 C s 50 0.858768 11 H s - 22 -0.692960 4 H s 52 0.574015 12 H s - 30 -0.543599 6 C s 37 0.520394 8 H s - 47 -0.468378 10 C py 24 -0.460912 5 H s + 52 0.850201 12 H s 46 -0.810778 10 C px + 24 0.753269 5 H s 22 -0.690018 4 H s + 20 -0.664342 3 H s 39 -0.655020 9 H s + 50 -0.647963 11 H s 8 0.508760 1 C py + 37 0.499015 8 H s 7 -0.470730 1 C px - Vector 23 Occ=0.000000D+00 E= 2.009970D-01 - MO Center= 8.6D-01, 4.7D-01, 1.4D-01, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.703819D-01 + MO Center= 6.3D-01, -4.8D-01, 3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.499555 10 C s 30 1.483401 6 C s - 52 1.019560 12 H s 35 -0.964931 7 H s - 37 -0.928528 8 H s 50 0.755418 11 H s - 15 0.486906 2 C s 48 -0.457764 10 C pz - 17 0.429142 2 C py 20 0.365146 3 H s + 37 -1.003918 8 H s 35 0.970653 7 H s + 24 0.679324 5 H s 32 0.673196 6 C py + 8 0.590318 1 C py 52 -0.526674 12 H s + 31 0.442152 6 C px 46 0.413876 10 C px + 6 0.396771 1 C s 45 -0.394744 10 C s - Vector 24 Occ=0.000000D+00 E= 2.088451D-01 - MO Center= -9.5D-01, -6.8D-01, -1.0D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.875603D-01 + MO Center= -6.6D-01, 2.0D-01, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.324934 3 H s 9 1.228728 1 C pz - 30 -0.934628 6 C s 24 -0.830638 5 H s - 22 -0.821339 4 H s 35 0.512719 7 H s - 15 0.473181 2 C s 37 0.436914 8 H s - 39 -0.401365 9 H s 18 -0.388486 2 C pz + 6 1.742756 1 C s 45 -1.711893 10 C s + 39 0.832771 9 H s 50 0.823615 11 H s + 24 -0.804602 5 H s 22 -0.783658 4 H s + 20 -0.773050 3 H s 52 0.742705 12 H s + 47 -0.287691 10 C py 7 -0.261219 1 C px - Vector 25 Occ=0.000000D+00 E= 2.393377D-01 - MO Center= 1.1D-01, -1.6D-01, 3.2D-01, r^2= 6.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.972246D-01 + MO Center= 7.9D-01, -4.5D-01, 2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.056885 7 H s 24 -0.951037 5 H s - 52 0.807590 12 H s 22 0.782181 4 H s - 46 -0.781057 10 C px 50 -0.731150 11 H s - 8 -0.703379 1 C py 37 -0.674228 8 H s - 32 0.634781 6 C py 45 -0.622504 10 C s + 30 1.658449 6 C s 35 -1.010526 7 H s + 37 -0.963294 8 H s 45 -0.768785 10 C s + 6 -0.761813 1 C s 52 0.676637 12 H s + 24 0.623680 5 H s 39 0.551495 9 H s + 20 0.469119 3 H s 50 -0.394498 11 H s - Vector 26 Occ=0.000000D+00 E= 2.562633D-01 - MO Center= -4.9D-01, -1.0D-02, 5.8D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.003660D-01 + MO Center= -5.0D-01, 1.9D-01, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.856489 2 C s 6 -1.232375 1 C s - 7 -1.072923 1 C px 47 0.935290 10 C py - 45 -0.856979 10 C s 16 -0.743248 2 C px - 30 -0.718967 6 C s 8 -0.588606 1 C py - 31 0.419718 6 C px 46 0.393193 10 C px + 22 0.938366 4 H s 50 0.885540 11 H s + 30 0.834617 6 C s 39 -0.817738 9 H s + 9 -0.792585 1 C pz 20 -0.795910 3 H s + 48 -0.778935 10 C pz 35 -0.505587 7 H s + 37 -0.459979 8 H s 47 -0.460314 10 C py - Vector 27 Occ=0.000000D+00 E= 3.444165D-01 - MO Center= 3.2D-01, 1.9D-01, 3.7D-03, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.090702D-01 + MO Center= -9.3D-01, 2.9D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.870620 2 C py 45 -1.443543 10 C s - 47 1.419409 10 C py 32 -1.387704 6 C py - 16 1.351276 2 C px 7 1.165137 1 C px - 37 1.168679 8 H s 6 1.054693 1 C s - 35 -1.033746 7 H s 15 0.725626 2 C s + 20 1.064739 3 H s 39 -1.022582 9 H s + 50 0.999518 11 H s 22 -0.971040 4 H s + 9 0.840149 1 C pz 48 -0.816415 10 C pz + 47 -0.469137 10 C py 8 0.429460 1 C py + 7 -0.219200 1 C px 5 0.212459 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.158516D-01 - MO Center= 9.9D-01, -4.3D-01, 2.1D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.400033D-01 + MO Center= 2.3D-01, -2.2D-01, 1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.893595 6 C s 16 -2.629640 2 C px - 31 -2.461395 6 C px 15 -2.209194 2 C s - 17 1.478888 2 C py 32 1.152027 6 C py - 8 -0.871524 1 C py 46 0.772209 10 C px - 52 -0.648243 12 H s 47 0.577173 10 C py + 24 1.082144 5 H s 52 -1.048478 12 H s + 46 0.874830 10 C px 35 -0.825342 7 H s + 37 0.733615 8 H s 8 0.609475 1 C py + 50 0.544794 11 H s 7 -0.532262 1 C px + 22 -0.528696 4 H s 32 -0.516260 6 C py - Vector 29 Occ=0.000000D+00 E= 6.484265D-01 - MO Center= -5.7D-01, 2.5D-01, -9.3D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.583494D-01 + MO Center= -2.2D-01, 1.3D-02, -1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.600920 1 C py 4 -0.485910 1 C py - 47 -0.483820 10 C py 46 -0.459092 10 C px - 42 0.415573 10 C px 23 0.364433 5 H s - 27 -0.331130 6 C px 43 0.322893 10 C py - 51 0.312564 12 H s 21 -0.300623 4 H s + 15 2.965476 2 C s 45 -1.190781 10 C s + 6 -1.044354 1 C s 47 1.008094 10 C py + 7 -0.942507 1 C px 30 -0.771797 6 C s + 8 -0.612042 1 C py 16 -0.583016 2 C px + 48 -0.448605 10 C pz 31 0.339841 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.502936D-01 + MO Center= 2.4D-01, -1.3D-01, 8.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.872531 2 C py 16 1.382708 2 C px + 7 1.346563 1 C px 45 -1.241454 10 C s + 32 -1.204324 6 C py 47 1.183141 10 C py + 6 1.150667 1 C s 37 1.122125 8 H s + 35 -1.102403 7 H s 18 -0.804011 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.389832D-01 + MO Center= 1.1D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.930956 6 C s 16 -2.600515 2 C px + 31 -2.461807 6 C px 15 -2.327437 2 C s + 17 1.267762 2 C py 18 -1.257803 2 C pz + 33 -1.117134 6 C pz 32 1.107033 6 C py + 8 -0.862135 1 C py 46 0.857041 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.473372D-01 + MO Center= -4.1D-01, 7.8D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.602955 10 C px 8 0.582682 1 C py + 4 -0.457117 1 C py 42 0.448207 10 C px + 23 0.374875 5 H s 9 -0.360137 1 C pz + 51 0.359777 12 H s 47 -0.337643 10 C py + 15 -0.323185 2 C s 27 -0.287023 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.907105D-01 + MO Center= -1.9D-01, -3.7D-01, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.989365 1 C px 3 -0.646269 1 C px + 32 -0.554486 6 C py 46 -0.456872 10 C px + 16 0.449084 2 C px 31 -0.442737 6 C px + 47 0.391049 10 C py 48 -0.377250 10 C pz + 36 0.315910 8 H s 34 -0.304156 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.006257D-01 + MO Center= 3.7D-01, -2.3D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.568341 6 C pz 9 0.551766 1 C pz + 33 0.522330 6 C pz 47 0.482581 10 C py + 14 -0.452858 2 C pz 48 0.446427 10 C pz + 5 -0.278071 1 C pz 13 -0.267561 2 C py + 28 -0.266971 6 C py 49 -0.255977 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.191556D-01 + MO Center= 8.6D-02, 2.5D-01, -1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.862724 10 C py 16 0.855359 2 C px + 7 0.650791 1 C px 43 0.597923 10 C py + 15 -0.593245 2 C s 8 0.571088 1 C py + 48 0.536858 10 C pz 30 -0.530713 6 C s + 3 -0.468200 1 C px 18 0.430510 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.603724D-01 + MO Center= -3.4D-01, 1.1D-01, -1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.907918 10 C pz 9 -0.813428 1 C pz + 47 0.554548 10 C py 44 -0.542551 10 C pz + 8 -0.538242 1 C py 5 0.481936 1 C pz + 19 -0.339426 3 H s 21 0.334296 4 H s + 38 0.329067 9 H s 4 0.297666 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.182752D-01 + MO Center= 7.2D-01, -3.4D-01, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.811349 6 C pz 29 -0.702548 6 C pz + 32 0.508755 6 C py 28 -0.443340 6 C py + 17 -0.419829 2 C py 14 0.389847 2 C pz + 18 -0.366121 2 C pz 48 -0.318105 10 C pz + 13 0.279069 2 C py 49 0.264597 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.516150D-01 + MO Center= 1.2D+00, -6.4D-01, 6.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.817637 6 C s 34 -0.628291 7 H s + 36 -0.626450 8 H s 31 0.513058 6 C px + 27 -0.479535 6 C px 46 0.435410 10 C px + 7 0.386965 1 C px 33 0.369118 6 C pz + 12 -0.332760 2 C px 32 -0.320171 6 C py + + Vector 36 Occ=0.000000D+00 E= 8.521325D-01 + MO Center= 1.2D-02, 5.9D-02, -6.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.932596 2 C px 17 0.912218 2 C py + 47 0.755926 10 C py 7 0.715858 1 C px + 8 0.590656 1 C py 13 -0.572668 2 C py + 48 -0.497946 10 C pz 12 -0.483853 2 C px + 51 -0.423761 12 H s 23 0.368313 5 H s + + Vector 37 Occ=0.000000D+00 E= 8.946890D-01 + MO Center= -1.3D-01, -1.9D-01, 8.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.610865 2 C px 30 -1.395194 6 C s + 18 1.356861 2 C pz 46 -1.064146 10 C px + 17 -0.923022 2 C py 45 0.918121 10 C s + 9 -0.898158 1 C pz 6 0.743913 1 C s + 7 -0.617206 1 C px 8 0.581879 1 C py + + Vector 38 Occ=0.000000D+00 E= 9.278582D-01 + MO Center= -1.4D-01, -1.0D-01, -4.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.098289 10 C pz 9 1.051846 1 C pz + 8 1.012555 1 C py 18 -1.012738 2 C pz + 17 -0.985285 2 C py 16 0.742946 2 C px + 47 0.717552 10 C py 22 -0.624580 4 H s + 50 -0.584907 11 H s 46 -0.523732 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.878379D-01 + MO Center= -5.9D-01, 1.2D-01, -2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.012271 2 C px 30 -0.777238 6 C s + 19 0.524906 3 H s 46 -0.526321 10 C px + 18 0.520474 2 C pz 21 0.502484 4 H s + 38 0.477953 9 H s 49 0.475676 11 H s + 20 -0.423048 3 H s 17 -0.415065 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.998163D-01 + MO Center= 1.7D-01, -5.2D-02, 1.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.416308 10 C px 17 -1.110133 2 C py + 8 0.884676 1 C py 52 -0.844619 12 H s + 16 -0.815198 2 C px 6 -0.787695 1 C s + 24 0.757478 5 H s 9 -0.750769 1 C pz + 45 0.751875 10 C s 37 -0.741203 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.048896D+00 + MO Center= -8.1D-01, 6.4D-02, -3.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.832322 3 H s 19 -0.641328 3 H s + 22 -0.638282 4 H s 18 0.630095 2 C pz + 50 -0.632744 11 H s 39 0.562103 9 H s + 21 0.555355 4 H s 49 0.519406 11 H s + 38 -0.484560 9 H s 5 -0.443627 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.058487D+00 + MO Center= 8.8D-01, -5.0D-01, 4.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.498913 6 C py 37 -1.326210 8 H s + 35 1.296191 7 H s 31 1.034701 6 C px + 46 -0.826795 10 C px 28 -0.725269 6 C py + 8 -0.606181 1 C py 33 -0.599666 6 C pz + 22 0.559493 4 H s 27 -0.512866 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.087216D+00 + MO Center= -8.8D-01, 5.3D-01, -4.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.003604 11 H s 39 0.987219 9 H s + 22 0.931194 4 H s 20 -0.831979 3 H s + 49 0.664084 11 H s 48 0.625714 10 C pz + 9 -0.612793 1 C pz 21 -0.601078 4 H s + 38 -0.568781 9 H s 44 -0.452810 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.089975D+00 + MO Center= -2.2D-01, -2.7D-01, -9.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.820447 5 H s 51 -0.678884 12 H s + 24 -0.665922 5 H s 17 -0.554469 2 C py + 52 0.525191 12 H s 32 -0.471453 6 C py + 39 -0.472999 9 H s 38 0.431331 9 H s + 46 0.416474 10 C px 20 0.407232 3 H s + + Vector 45 Occ=0.000000D+00 E= 1.117736D+00 + MO Center= 3.7D-01, -1.9D-02, 4.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.966808 12 H s 24 0.911496 5 H s + 51 -0.832844 12 H s 23 -0.707931 5 H s + 35 -0.613163 7 H s 37 -0.572918 8 H s + 31 0.540005 6 C px 30 0.461705 6 C s + 27 -0.370024 6 C px 32 -0.368517 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.159054D+00 + MO Center= -6.5D-01, 2.7D-01, -3.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.805770 5 H s 52 -0.800235 12 H s + 47 0.769828 10 C py 8 0.764544 1 C py + 46 0.586700 10 C px 6 -0.577507 1 C s + 38 0.542109 9 H s 39 -0.523128 9 H s + 45 0.510425 10 C s 49 0.502439 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.172452D+00 + MO Center= 2.6D-01, -2.6D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.730737 2 C px 30 -1.645637 6 C s + 31 1.488842 6 C px 17 -1.366705 2 C py + 18 1.325068 2 C pz 35 -0.778978 7 H s + 37 -0.744634 8 H s 45 0.716920 10 C s + 12 -0.654790 2 C px 15 0.655296 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427364D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.297269 6 C s 26 -1.250643 6 C s + 11 -0.927918 2 C s 15 0.924956 2 C s + 16 -0.815903 2 C px 37 -0.618266 8 H s + 35 -0.614503 7 H s 45 0.567170 10 C s + 2 -0.544750 1 C s 41 -0.545596 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.527393D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.192196 2 C py 16 2.304453 2 C px + 32 -2.232040 6 C py 45 -1.584217 10 C s + 31 -1.523239 6 C px 18 -1.394191 2 C pz + 6 1.375885 1 C s 33 1.005959 6 C pz + 7 0.893655 1 C px 35 -0.784873 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.754614D+00 + MO Center= 4.3D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.803707 6 C s 6 -2.093373 1 C s + 15 -1.815605 2 C s 16 -1.822807 2 C px + 45 -1.819138 10 C s 26 -1.312220 6 C s + 2 0.961656 1 C s 31 -0.945431 6 C px + 41 0.940677 10 C s 11 0.722288 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911041D+00 + MO Center= 5.5D-02, -7.6D-02, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.078763 2 C s 45 -2.834015 10 C s + 6 -2.624920 1 C s 30 -2.267440 6 C s + 11 -1.629054 2 C s 41 1.000863 10 C s + 2 0.901167 1 C s 31 0.658952 6 C px + 7 -0.602908 1 C px 47 0.516365 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.047018D+00 + MO Center= -5.3D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.224930 1 C s 45 -4.167018 10 C s + 17 2.338211 2 C py 16 1.634932 2 C px + 2 -1.509425 1 C s 41 1.484146 10 C s + 18 -1.004010 2 C pz 32 -0.848743 6 C py + 47 0.797124 10 C py 7 0.768299 1 C px center of mass -------------- - x = -0.01120734 y = 0.08000797 z = 0.06113758 + x = 0.15756986 y = -0.23223932 z = 0.08807846 moments of inertia (a.u.) ------------------ - 195.186981936523 -15.609710733848 -6.833494127215 - -15.609710733848 220.731142412706 43.720665886685 - -6.833494127215 43.720665886685 364.361596333099 + 209.734534889679 -24.416692528017 -22.908162334250 + -24.416692528017 246.868036463604 75.607161523229 + -22.908162334250 75.607161523229 336.943647635466 Multipole analysis of the density --------------------------------- @@ -61195,19 +100757,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.234406 0.533109 0.533109 -1.300624 - 1 0 1 0 0.024169 -1.317835 -1.317835 2.659839 - 1 0 0 1 -0.021882 -0.746078 -0.746078 1.470273 + 1 1 0 0 -0.179144 -2.015416 -2.015416 3.851688 + 1 0 1 0 0.064605 3.505302 3.505302 -6.945999 + 1 0 0 1 -0.090150 -1.142626 -1.142626 2.195102 - 2 2 0 0 -19.368435 -72.760329 -72.760329 126.152224 - 2 1 1 0 0.545201 -5.350758 -5.350758 11.246718 - 2 1 0 1 -0.316481 -1.942482 -1.942482 3.568484 - 2 0 2 0 -19.611948 -64.729550 -64.729550 109.847151 - 2 0 1 1 0.356782 13.400264 13.400264 -26.443746 - 2 0 0 2 -21.111663 -20.705077 -20.705077 20.298490 + 2 2 0 0 -19.007106 -70.468174 -70.468174 121.929241 + 2 1 1 0 0.418320 -7.542403 -7.542403 15.503126 + 2 1 0 1 0.149024 -6.954485 -6.954485 14.057994 + 2 0 2 0 -19.436004 -59.899496 -59.899496 100.362987 + 2 0 1 1 -0.687717 23.747880 23.747880 -48.183477 + 2 0 0 2 -20.386116 -31.073319 -31.073319 41.760523 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -61228,27 +100851,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.424329 -1.280174 0.267543 -0.001864 0.002935 -0.006159 - 2 C 0.118018 0.038445 0.264828 -0.006270 0.014291 -0.032187 - 3 H -3.041600 -1.777832 -1.656143 -0.003138 -0.002045 -0.000646 - 4 H -3.906995 -0.091995 1.083854 -0.000547 -0.000655 -0.002286 - 5 H -2.259929 -3.013006 1.352919 0.003515 0.006146 -0.002657 - 6 C 2.344224 -1.110025 0.516185 -0.000519 0.000712 -0.022917 - 7 H 2.449456 -2.925757 1.387778 -0.005552 0.016452 0.005065 - 8 H 4.057855 -0.004484 0.279050 -0.002572 0.004374 -0.002549 - 9 H 0.305920 1.145732 -2.589427 0.027245 -0.084497 -0.002173 - 10 C 0.076733 2.654927 -0.721705 -0.008837 0.023546 0.032223 - 11 H -1.459613 3.838352 0.147024 -0.002045 0.013251 0.032583 - 12 H 1.866410 3.669794 -0.495881 0.000583 0.005492 0.001703 + 1 C -2.241741 -1.563437 0.351152 -0.000569 0.000409 -0.001253 + 2 C 0.306123 -0.299095 0.188660 -0.002800 0.001856 -0.002843 + 3 H -2.986405 -2.021565 -1.512369 -0.000109 0.000256 0.007021 + 4 H -3.616793 -0.325544 1.240928 0.004686 -0.005634 -0.004047 + 5 H -2.154529 -3.298615 1.431038 -0.001249 0.006766 -0.004683 + 6 C 2.399151 -1.277547 1.161341 -0.002293 0.003744 -0.004622 + 7 H 2.348402 -3.029079 2.193038 -0.002224 0.006773 -0.003069 + 8 H 4.211846 -0.347914 0.981754 -0.001745 -0.000957 -0.000434 + 9 H -0.228630 1.690944 -3.148737 0.003528 -0.005113 0.013332 + 10 C 0.368302 2.128902 -1.243300 0.001254 -0.000863 0.002569 + 11 H -0.951670 3.476760 -0.440182 0.005728 -0.006485 -0.001694 + 12 H 2.238464 2.976078 -1.297492 -0.004206 -0.000751 -0.000278 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 7 energy= -156.289362 + string: finished bead 7 energy= -156.371167 string: running bead 8 NWChem DFT Module @@ -61258,6 +100881,16 @@ string: finished bead 7 energy= -156.289362 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -61274,9 +100907,9 @@ string: finished bead 7 energy= -156.289362 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -61305,7 +100938,7 @@ string: finished bead 7 energy= -156.289362 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -61317,329 +100950,571 @@ string: finished bead 7 energy= -156.289362 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 427.1 - Time prior to 1st pass: 427.1 + Time after variat. SCF: 72.8 + Time prior to 1st pass: 72.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.935D+05 #integrals = 8.854D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 31.999961503840 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3454340891 -2.77D+02 1.09D-03 2.22D-03 427.8 - Grid integrated density: 31.999961622981 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3458392620 -4.05D-04 3.81D-04 1.65D-04 428.1 - Grid integrated density: 31.999961618351 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3458393161 -5.41D-08 1.99D-04 1.81D-04 428.4 - Grid integrated density: 31.999961618131 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3458619691 -2.27D-05 3.91D-05 6.24D-06 428.7 - Grid integrated density: 31.999961618363 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3458627249 -7.56D-07 1.04D-05 3.66D-07 429.0 - Grid integrated density: 31.999961619183 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3458627763 -5.14D-08 2.04D-06 7.14D-09 429.3 - Grid integrated density: 31.999961618886 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3458627773 -1.01D-09 9.92D-07 8.88D-10 429.6 + d= 0,ls=0.0,diis 1 -156.3720246819 -2.76D+02 7.27D-04 1.38D-03 72.9 + d= 0,ls=0.0,diis 2 -156.3721958170 -1.71D-04 3.63D-04 3.16D-04 72.9 + d= 0,ls=0.0,diis 3 -156.3722229241 -2.71D-05 1.46D-04 1.04D-04 73.0 + d= 0,ls=0.0,diis 4 -156.3722355159 -1.26D-05 3.43D-05 4.77D-06 73.0 + d= 0,ls=0.0,diis 5 -156.3722361112 -5.95D-07 7.86D-06 2.80D-07 73.0 - Total DFT energy = -156.345862777313 - One electron energy = -447.241816158130 - Coulomb energy = 194.897853054947 - Exchange-Corr. energy = -24.608843587641 - Nuclear repulsion energy = 120.606943913510 + Total DFT energy = -156.372236111213 + One electron energy = -446.132918218213 + Coulomb energy = 194.350853544049 + Exchange-Corr. energy = -24.625363086902 + Nuclear repulsion energy = 120.035191649853 - Numeric. integr. density = 31.999961618886 + Numeric. integr. density = 32.000020877105 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009364D+01 - MO Center= 1.2D+00, -5.6D-01, 3.2D-01, r^2= 3.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.012691D+01 + MO Center= 1.6D-01, -1.6D-01, 9.3D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985327 6 C s + 10 0.985507 2 C s 11 0.110120 2 C s + 15 -0.096126 2 C s 30 0.033796 6 C s - Vector 5 Occ=2.000000D+00 E=-8.150795D-01 - MO Center= 3.6D-02, 1.2D-01, -6.3D-03, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011063D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.344136 2 C s 45 0.255162 10 C s - 6 0.210406 1 C s 30 0.181189 6 C s - 11 0.168222 2 C s 10 -0.163584 2 C s + 1 0.980856 1 C s 2 0.112278 1 C s + 40 -0.101918 10 C s 6 -0.095672 1 C s - Vector 6 Occ=2.000000D+00 E=-6.939672D-01 - MO Center= -7.6D-01, -1.2D-01, -4.8D-03, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.010814D+01 + MO Center= 1.8D-01, 1.1D+00, -6.6D-01, r^2= 9.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.543384 1 C s 45 -0.348408 10 C s - 1 -0.177170 1 C s 2 0.167357 1 C s + 40 0.980707 10 C s 41 0.111958 10 C s + 1 0.100676 1 C s 45 -0.094659 10 C s - Vector 7 Occ=2.000000D+00 E=-6.769189D-01 - MO Center= 5.0D-01, 1.3D-01, 5.3D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.009870D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.415632 6 C s 45 -0.385242 10 C s - 26 0.172393 6 C s 25 -0.165011 6 C s - 12 0.151390 2 C px + 25 0.985053 6 C s 26 0.106557 6 C s + 30 -0.081679 6 C s 15 0.025563 2 C s - Vector 8 Occ=2.000000D+00 E=-5.163042D-01 - MO Center= 3.0D-01, 2.2D-02, 1.0D-01, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.067942D-01 + MO Center= 1.1D-01, -1.1D-01, 4.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475080 2 C s 30 -0.269886 6 C s - 45 -0.226692 10 C s 6 -0.187028 1 C s - 27 -0.182630 6 C px 43 -0.165497 10 C py - 3 0.151498 1 C px + 15 0.331435 2 C s 45 0.246470 10 C s + 6 0.235549 1 C s 30 0.193665 6 C s + 11 0.171744 2 C s 10 -0.162314 2 C s + 26 0.112055 6 C s 40 -0.102959 10 C s + 41 0.102102 10 C s 25 -0.101433 6 C s - Vector 9 Occ=2.000000D+00 E=-4.589004D-01 - MO Center= -5.8D-02, 4.2D-01, -1.0D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.934347D-01 + MO Center= -5.1D-01, 3.7D-02, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.189582 10 C py 49 0.162490 11 H s + 6 0.479953 1 C s 45 -0.442978 10 C s + 1 -0.157691 1 C s 2 0.149209 1 C s + 40 0.145111 10 C s 41 -0.136881 10 C s + 13 -0.108943 2 C py 23 0.097355 5 H s + 19 0.089245 3 H s 21 0.089501 4 H s - Vector 10 Occ=2.000000D+00 E=-4.451782D-01 - MO Center= 2.3D-01, -6.8D-02, 1.2D-01, r^2= 3.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.800201D-01 + MO Center= 4.2D-01, -2.1D-01, 1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.214339 2 C px 4 -0.194077 1 C py - 42 0.193385 10 C px 27 -0.177335 6 C px - 28 0.160874 6 C py 30 -0.161237 6 C s - 16 0.155547 2 C px + 30 0.416108 6 C s 45 -0.311467 10 C s + 6 -0.265170 1 C s 26 0.173551 6 C s + 25 -0.164812 6 C s 12 0.159387 2 C px + 40 0.101637 10 C s 41 -0.097525 10 C s + 34 0.096779 7 H s 15 0.094932 2 C s - Vector 11 Occ=2.000000D+00 E=-4.390743D-01 - MO Center= -7.7D-02, 2.4D-02, -2.2D-02, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-5.213283D-01 + MO Center= 4.4D-01, -2.8D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.204587 10 C pz 28 0.196523 6 C py + 15 0.464749 2 C s 30 -0.282110 6 C s + 45 -0.191996 10 C s 6 -0.181546 1 C s + 27 -0.175945 6 C px 3 0.143362 1 C px + 43 -0.143577 10 C py 11 0.138698 2 C s + 10 -0.134316 2 C s 36 -0.126941 8 H s - Vector 12 Occ=2.000000D+00 E=-3.930438D-01 - MO Center= -1.0D+00, -1.4D-01, -2.0D-01, r^2= 2.7D+00 + Vector 9 Occ=2.000000D+00 E=-4.538819D-01 + MO Center= 4.3D-01, -2.8D-01, 2.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.325556 1 C pz 9 0.259287 1 C pz - 19 -0.216180 3 H s 20 -0.201161 3 H s - 44 -0.159620 10 C pz + 28 0.221179 6 C py 3 -0.174240 1 C px + 34 -0.153984 7 H s 13 0.152246 2 C py + 32 0.140368 6 C py 12 0.134027 2 C px + 42 0.132641 10 C px 36 0.130634 8 H s + 27 0.122029 6 C px 35 -0.122137 7 H s - Vector 13 Occ=2.000000D+00 E=-3.721647D-01 - MO Center= -3.3D-01, -4.1D-01, 2.5D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.454701D-01 + MO Center= 2.0D-01, -1.6D-01, 9.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.212906 1 C py 27 0.211583 6 C px - 3 0.205280 1 C px 23 0.177821 5 H s - 8 -0.174447 1 C py 21 -0.166563 4 H s - 22 -0.164679 4 H s 24 0.162536 5 H s - 7 0.158424 1 C px 36 0.156518 8 H s + 27 0.197543 6 C px 4 0.193499 1 C py + 42 -0.183565 10 C px 12 -0.179176 2 C px + 23 -0.150628 5 H s 51 -0.149250 12 H s + 8 0.138195 1 C py 46 -0.135078 10 C px + 30 0.133068 6 C s 43 -0.126752 10 C py - Vector 14 Occ=2.000000D+00 E=-3.518723D-01 - MO Center= -5.7D-02, 7.2D-01, -1.2D-01, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.331517D-01 + MO Center= -5.3D-01, 2.3D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.273572 10 C px 12 -0.240734 2 C px - 46 0.225127 10 C px 52 0.216154 12 H s - 51 0.201212 12 H s 3 0.195649 1 C px - 7 0.152292 1 C px 27 0.152583 6 C px + 44 0.221079 10 C pz 5 0.200345 1 C pz + 48 0.160770 10 C pz 9 0.146650 1 C pz + 38 -0.146303 9 H s 49 0.138056 11 H s + 21 0.134088 4 H s 14 0.133352 2 C pz + 39 -0.132062 9 H s 4 0.131103 1 C py - Vector 15 Occ=2.000000D+00 E=-3.262680D-01 - MO Center= 2.1D-01, 2.1D-01, -1.0D-02, r^2= 3.0D+00 + Vector 12 Occ=2.000000D+00 E=-3.862191D-01 + MO Center= -7.8D-01, 1.9D-01, -3.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.293728 2 C py 43 -0.227090 10 C py - 17 0.211400 2 C py 44 0.194414 10 C pz - 35 0.173951 7 H s 28 -0.170085 6 C py - 47 -0.170694 10 C py 48 0.158541 10 C pz - 34 0.152183 7 H s + 5 0.252266 1 C pz 44 -0.225611 10 C pz + 9 0.201264 1 C pz 48 -0.179807 10 C pz + 19 -0.171803 3 H s 21 0.161228 4 H s + 38 0.157199 9 H s 49 -0.157131 11 H s + 20 -0.156003 3 H s 22 0.145147 4 H s - Vector 16 Occ=2.000000D+00 E=-2.349430D-01 - MO Center= 5.6D-01, -2.0D-01, 1.2D-01, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.703694D-01 + MO Center= -2.0D-01, -4.1D-01, 1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.354003 6 C pz 29 0.325217 6 C pz - 18 0.321964 2 C pz 14 0.301204 2 C pz + 4 0.213973 1 C py 23 -0.198425 5 H s + 42 0.193063 10 C px 24 -0.186146 5 H s + 8 0.171468 1 C py 27 -0.152208 6 C px + 5 -0.149590 1 C pz 46 0.149494 10 C px + 51 0.143256 12 H s 52 0.134423 12 H s - Vector 17 Occ=0.000000D+00 E= 3.791685D-02 - MO Center= 4.1D-01, -2.5D-01, 1.2D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.637769D-01 + MO Center= 1.2D-01, 2.7D-01, -1.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.618837 2 C pz 33 -0.592402 6 C pz - 20 0.412265 3 H s 14 0.363041 2 C pz - 39 0.310859 9 H s 29 -0.302543 6 C pz - 32 -0.226956 6 C py 17 0.167172 2 C py - 9 0.161185 1 C pz 22 -0.160435 4 H s + 12 0.239443 2 C px 42 -0.234888 10 C px + 46 -0.197829 10 C px 3 -0.196241 1 C px + 27 -0.184616 6 C px 16 0.151655 2 C px + 7 -0.150716 1 C px 51 -0.151399 12 H s + 52 -0.145622 12 H s 39 0.121223 9 H s - Vector 18 Occ=0.000000D+00 E= 1.097398D-01 - MO Center= -4.3D-01, 6.0D-01, -3.5D-01, r^2= 5.1D+00 + Vector 15 Occ=2.000000D+00 E=-3.362216D-01 + MO Center= 3.2D-01, -2.3D-01, 1.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.268992 10 C s 6 1.037017 1 C s - 39 -0.868640 9 H s 50 -0.737153 11 H s - 22 -0.655613 4 H s 20 -0.572278 3 H s - 30 0.506011 6 C s 52 -0.448368 12 H s - 37 -0.426643 8 H s 24 -0.415647 5 H s + 13 0.238980 2 C py 43 -0.224364 10 C py + 3 -0.189765 1 C px 47 -0.172872 10 C py + 35 0.164514 7 H s 17 0.162527 2 C py + 28 -0.156879 6 C py 34 0.151269 7 H s + 4 -0.149776 1 C py 37 -0.150002 8 H s - Vector 19 Occ=0.000000D+00 E= 1.466476D-01 - MO Center= 1.8D-01, 3.2D-01, -2.6D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.412943D-01 + MO Center= 5.9D-01, -3.5D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.944037 5 H s 52 0.929628 12 H s - 46 -0.757368 10 C px 37 0.643320 8 H s - 6 -0.638494 1 C s 39 -0.629418 9 H s - 50 -0.549031 11 H s 30 -0.526505 6 C s - 31 -0.474249 6 C px 8 0.455500 1 C py + 33 0.321881 6 C pz 29 0.296983 6 C pz + 18 0.268154 2 C pz 14 0.265446 2 C pz + 32 0.190792 6 C py 28 0.177256 6 C py + 17 0.150774 2 C py 13 0.149241 2 C py + 39 0.129966 9 H s 20 0.125329 3 H s - Vector 20 Occ=0.000000D+00 E= 1.695070D-01 - MO Center= 4.4D-01, -4.2D-01, 3.3D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.806812D-02 + MO Center= 5.2D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.028661 7 H s 37 -0.884791 8 H s - 24 0.841903 5 H s 32 0.745362 6 C py - 8 0.698452 1 C py 52 -0.517228 12 H s - 50 0.439999 11 H s 46 0.385702 10 C px - 33 -0.327501 6 C pz 48 -0.325766 10 C pz + 33 -0.546507 6 C pz 18 0.532966 2 C pz + 32 -0.327078 6 C py 14 0.321493 2 C pz + 17 0.307712 2 C py 29 -0.290521 6 C pz + 20 0.283320 3 H s 39 0.259638 9 H s + 22 -0.256486 4 H s 50 -0.252434 11 H s - Vector 21 Occ=0.000000D+00 E= 1.790046D-01 - MO Center= -1.0D+00, 3.6D-01, -1.5D-01, r^2= 4.9D+00 + Vector 18 Occ=0.000000D+00 E= 1.215315D-01 + MO Center= -2.0D-01, 4.1D-03, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.499276 1 C s 22 -1.377627 4 H s - 45 -1.184565 10 C s 39 0.966875 9 H s - 52 0.693162 12 H s 20 -0.558723 3 H s - 7 -0.516610 1 C px 48 0.467105 10 C pz - 8 0.389910 1 C py 46 -0.315301 10 C px + 6 1.265380 1 C s 45 1.232912 10 C s + 24 -0.700275 5 H s 52 -0.695815 12 H s + 30 0.664104 6 C s 20 -0.633879 3 H s + 22 -0.636708 4 H s 39 -0.626814 9 H s + 50 -0.619355 11 H s 37 -0.540973 8 H s - Vector 22 Occ=0.000000D+00 E= 1.832659D-01 - MO Center= -4.7D-01, 1.4D-01, -2.7D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.596143D-01 + MO Center= -2.4D-01, 7.9D-02, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.119782 1 C s 20 -1.068860 3 H s - 50 1.059184 11 H s 30 -0.747658 6 C s - 48 -0.631309 10 C pz 37 0.627630 8 H s - 24 -0.576947 5 H s 39 -0.569854 9 H s - 47 -0.572010 10 C py 9 -0.540997 1 C pz + 52 0.829841 12 H s 46 -0.803777 10 C px + 24 0.758687 5 H s 22 -0.686767 4 H s + 20 -0.670983 3 H s 39 -0.654695 9 H s + 50 -0.651515 11 H s 8 0.518139 1 C py + 37 0.482886 8 H s 7 -0.466828 1 C px - Vector 23 Occ=0.000000D+00 E= 2.016873D-01 - MO Center= 7.9D-01, 1.3D-01, 2.6D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.692112D-01 + MO Center= 6.3D-01, -4.5D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.653304 6 C s 45 -1.169727 10 C s - 35 -1.016563 7 H s 37 -0.950219 8 H s - 52 0.883398 12 H s 50 0.620619 11 H s - 48 -0.472084 10 C pz 6 -0.454955 1 C s - 22 0.438609 4 H s 17 0.422362 2 C py + 37 -0.993378 8 H s 35 0.968021 7 H s + 32 0.664961 6 C py 24 0.632037 5 H s + 8 0.561973 1 C py 52 -0.527753 12 H s + 31 0.444505 6 C px 6 0.436048 1 C s + 45 -0.434591 10 C s 46 0.424643 10 C px - Vector 24 Occ=0.000000D+00 E= 2.110277D-01 - MO Center= -1.1D+00, 5.3D-02, -3.6D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.863186D-01 + MO Center= -6.4D-01, 2.1D-01, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.266299 3 H s 9 1.106139 1 C pz - 39 -0.814035 9 H s 50 0.805583 11 H s - 22 -0.776773 4 H s 48 -0.689640 10 C pz - 24 -0.574712 5 H s 45 -0.507140 10 C s - 15 0.500792 2 C s 52 0.388333 12 H s + 6 1.710504 1 C s 45 -1.701324 10 C s + 50 0.816940 11 H s 24 -0.810091 5 H s + 39 0.807621 9 H s 22 -0.772021 4 H s + 20 -0.766203 3 H s 52 0.763485 12 H s + 47 -0.300678 10 C py 7 -0.273941 1 C px - Vector 25 Occ=0.000000D+00 E= 2.357119D-01 - MO Center= 3.5D-02, -1.8D-01, 2.9D-01, r^2= 6.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.966596D-01 + MO Center= 1.0D+00, -5.6D-01, 3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.074518 5 H s 35 -0.952671 7 H s - 52 -0.859588 12 H s 46 0.785528 10 C px - 8 0.731308 1 C py 22 -0.722164 4 H s - 45 0.718287 10 C s 50 0.678935 11 H s - 37 0.610550 8 H s 7 -0.563618 1 C px + 30 1.782471 6 C s 35 -1.072646 7 H s + 37 -1.039416 8 H s 6 -0.815955 1 C s + 45 -0.811886 10 C s 52 0.717172 12 H s + 24 0.672554 5 H s 39 0.382625 9 H s + 16 -0.345453 2 C px 20 0.328166 3 H s - Vector 26 Occ=0.000000D+00 E= 2.601857D-01 - MO Center= -4.2D-01, 7.9D-02, -5.3D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.995981D-01 + MO Center= -7.3D-01, 2.6D-01, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.866966 2 C s 6 -1.140263 1 C s - 47 1.057465 10 C py 45 -1.044721 10 C s - 7 -1.036086 1 C px 30 -0.720260 6 C s - 16 -0.681273 2 C px 8 -0.562942 1 C py - 39 0.378706 9 H s 52 -0.371282 12 H s + 22 0.972389 4 H s 50 0.922494 11 H s + 39 -0.892182 9 H s 20 -0.877339 3 H s + 9 -0.834339 1 C pz 48 -0.817634 10 C pz + 30 0.515583 6 C s 47 -0.486154 10 C py + 8 -0.465226 1 C py 18 0.414088 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.421456D-01 - MO Center= 2.6D-01, 9.4D-02, 2.4D-02, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.075914D-01 + MO Center= -9.2D-01, 3.3D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.877890 2 C py 32 -1.368900 6 C py - 45 -1.333416 10 C s 16 1.314136 2 C px - 47 1.263561 10 C py 7 1.220984 1 C px - 37 1.192301 8 H s 6 1.126100 1 C s - 35 -1.084539 7 H s 18 -0.533600 2 C pz + 20 1.035621 3 H s 39 -1.027591 9 H s + 50 1.003710 11 H s 22 -0.970721 4 H s + 9 0.818104 1 C pz 48 -0.820318 10 C pz + 47 -0.475526 10 C py 8 0.444196 1 C py + 5 0.208039 1 C pz 44 -0.204456 10 C pz - Vector 28 Occ=0.000000D+00 E= 4.253816D-01 - MO Center= 1.0D+00, -4.4D-01, 2.6D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.387871D-01 + MO Center= 2.3D-01, -2.2D-01, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.971893 6 C s 16 2.712850 2 C px - 31 2.537366 6 C px 15 2.353103 2 C s - 17 -1.395241 2 C py 32 -1.208384 6 C py - 8 0.897599 1 C py 46 -0.766573 10 C px - 52 0.627887 12 H s 24 0.544344 5 H s + 24 1.073728 5 H s 52 -1.049875 12 H s + 46 0.876159 10 C px 35 -0.802311 7 H s + 37 0.738176 8 H s 8 0.598460 1 C py + 7 -0.540490 1 C px 50 0.522762 11 H s + 22 -0.516516 4 H s 32 -0.509111 6 C py - Vector 29 Occ=0.000000D+00 E= 6.498718D-01 - MO Center= -5.9D-01, 3.2D-01, -1.3D-01, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.554376D-01 + MO Center= -2.2D-01, 1.7D-02, -1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.625974 1 C py 46 -0.513528 10 C px - 47 -0.503297 10 C py 4 -0.497028 1 C py - 42 0.442441 10 C px 15 -0.362036 2 C s - 23 0.359614 5 H s 51 0.342993 12 H s - 27 -0.298996 6 C px 43 0.299927 10 C py + 15 2.930666 2 C s 45 -1.160485 10 C s + 6 -1.055111 1 C s 47 0.988394 10 C py + 7 -0.925545 1 C px 30 -0.751542 6 C s + 8 -0.614089 1 C py 16 -0.585272 2 C px + 48 -0.471619 10 C pz 31 0.328948 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.488837D-01 + MO Center= 2.4D-01, -1.5D-01, 9.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.859315 2 C py 16 1.341338 2 C px + 7 1.333509 1 C px 45 -1.208145 10 C s + 32 -1.184822 6 C py 47 1.163383 10 C py + 6 1.139830 1 C s 37 1.116433 8 H s + 35 -1.104012 7 H s 18 -0.809043 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.383573D-01 + MO Center= 1.1D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.906838 6 C s 16 -2.581466 2 C px + 31 -2.436221 6 C px 15 -2.332231 2 C s + 18 -1.261139 2 C pz 17 1.242166 2 C py + 33 -1.141988 6 C pz 32 1.110862 6 C py + 8 -0.852774 1 C py 46 0.843792 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.475956D-01 + MO Center= -4.1D-01, 8.3D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.613261 10 C px 8 0.584358 1 C py + 4 -0.457640 1 C py 42 0.455516 10 C px + 23 0.371305 5 H s 9 -0.360279 1 C pz + 51 0.360443 12 H s 47 -0.314565 10 C py + 15 -0.308735 2 C s 27 -0.286430 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.913505D-01 + MO Center= -1.4D-01, -3.0D-01, 9.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.965309 1 C px 3 -0.623850 1 C px + 32 -0.571264 6 C py 47 0.469834 10 C py + 31 -0.441533 6 C px 46 -0.438180 10 C px + 16 0.402723 2 C px 48 -0.399229 10 C pz + 43 -0.338444 10 C py 36 0.316953 8 H s + + Vector 31 Occ=0.000000D+00 E= 7.008089D-01 + MO Center= 3.6D-01, -2.4D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.557473 6 C pz 9 0.538362 1 C pz + 33 0.508913 6 C pz 48 0.464419 10 C pz + 14 -0.459798 2 C pz 47 0.428167 10 C py + 28 -0.283475 6 C py 5 -0.274841 1 C pz + 13 -0.274670 2 C py 8 0.258406 1 C py + + Vector 32 Occ=0.000000D+00 E= 7.161857D-01 + MO Center= 3.2D-02, 1.9D-01, -1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.870124 2 C px 47 -0.866981 10 C py + 7 0.686054 1 C px 15 -0.636982 2 C s + 43 0.587401 10 C py 8 0.571624 1 C py + 30 -0.529675 6 C s 48 0.529322 10 C pz + 3 -0.498637 1 C px 18 0.442256 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.626257D-01 + MO Center= -3.5D-01, 9.5D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.899491 10 C pz 9 0.838179 1 C pz + 47 -0.545216 10 C py 8 0.535069 1 C py + 44 0.531369 10 C pz 5 -0.493373 1 C pz + 19 0.335063 3 H s 21 -0.332708 4 H s + 38 -0.325387 9 H s 49 0.305098 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.166284D-01 + MO Center= 7.3D-01, -3.7D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.825002 6 C pz 29 -0.715085 6 C pz + 32 0.500649 6 C py 28 -0.436338 6 C py + 18 -0.423913 2 C pz 14 0.402197 2 C pz + 17 -0.369118 2 C py 48 -0.275112 10 C pz + 13 0.270308 2 C py 49 0.261695 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.494016D-01 + MO Center= 4.8D-02, -2.9D-02, -1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.961438 2 C py 16 0.811377 2 C px + 7 0.794497 1 C px 47 0.733071 10 C py + 13 -0.538999 2 C py 12 -0.516597 2 C px + 8 0.509019 1 C py 48 -0.438952 10 C pz + 51 -0.401991 12 H s 18 -0.392316 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.509490D-01 + MO Center= 1.2D+00, -6.2D-01, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.730221 6 C s 34 -0.657544 7 H s + 36 -0.583159 8 H s 31 0.537540 6 C px + 27 -0.457435 6 C px 46 0.364476 10 C px + 33 0.340984 6 C pz 32 -0.331399 6 C py + 8 -0.315055 1 C py 47 -0.301797 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.970767D-01 + MO Center= -1.3D-01, -1.2D-01, 2.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.719452 2 C px 30 -1.454752 6 C s + 18 1.221007 2 C pz 46 -1.118916 10 C px + 17 -0.913239 2 C py 45 0.895835 10 C s + 9 -0.826897 1 C pz 6 0.774273 1 C s + 8 0.693039 1 C py 7 -0.609977 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.283464D-01 + MO Center= -1.4D-01, -8.0D-02, -5.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.142634 10 C pz 9 1.127544 1 C pz + 18 -1.112063 2 C pz 8 0.927610 1 C py + 17 -0.895816 2 C py 47 0.735361 10 C py + 22 -0.599966 4 H s 16 0.592404 2 C px + 50 -0.571778 11 H s 14 0.541224 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.832260D-01 + MO Center= -5.9D-01, 1.4D-01, -2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.995707 2 C px 30 -0.771478 6 C s + 46 -0.516526 10 C px 19 0.513764 3 H s + 18 0.507374 2 C pz 21 0.500392 4 H s + 38 0.479702 9 H s 49 0.481294 11 H s + 17 -0.431718 2 C py 8 0.419843 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.983122D-01 + MO Center= 1.5D-01, -7.6D-02, 2.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.389975 10 C px 17 -1.099004 2 C py + 8 0.903385 1 C py 52 -0.821991 12 H s + 16 -0.788499 2 C px 6 -0.763546 1 C s + 24 0.762748 5 H s 45 0.740130 10 C s + 9 -0.731950 1 C pz 37 -0.728658 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.047734D+00 + MO Center= -8.0D-01, 1.2D-01, -3.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.786736 3 H s 50 -0.644982 11 H s + 18 0.640671 2 C pz 22 -0.642848 4 H s + 19 -0.623877 3 H s 39 0.582157 9 H s + 21 0.559059 4 H s 49 0.535079 11 H s + 38 -0.507580 9 H s 5 -0.415605 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.056917D+00 + MO Center= 9.1D-01, -5.1D-01, 4.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.489081 6 C py 37 -1.326860 8 H s + 35 1.302779 7 H s 31 1.028719 6 C px + 46 -0.808992 10 C px 28 -0.725840 6 C py + 33 -0.607162 6 C pz 8 -0.587768 1 C py + 22 0.517147 4 H s 27 -0.511059 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.084217D+00 + MO Center= -9.2D-01, 5.1D-01, -5.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013155 9 H s 50 -0.999015 11 H s + 22 0.934250 4 H s 20 -0.901190 3 H s + 49 0.629892 11 H s 48 0.621252 10 C pz + 9 -0.603698 1 C pz 38 -0.603091 9 H s + 21 -0.580816 4 H s 19 0.505432 3 H s + + Vector 44 Occ=0.000000D+00 E= 1.088626D+00 + MO Center= -1.8D-01, -2.2D-01, -1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.818735 5 H s 51 -0.710601 12 H s + 24 -0.650743 5 H s 17 -0.550604 2 C py + 52 0.541094 12 H s 32 -0.523470 6 C py + 46 0.422639 10 C px 7 -0.362841 1 C px + 31 -0.363137 6 C px 38 0.344166 9 H s + + Vector 45 Occ=0.000000D+00 E= 1.115312D+00 + MO Center= 3.5D-01, -6.7D-02, 6.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.968808 12 H s 24 0.915721 5 H s + 51 -0.816233 12 H s 23 -0.723311 5 H s + 35 -0.614941 7 H s 37 -0.587860 8 H s + 31 0.570552 6 C px 30 0.443188 6 C s + 27 -0.379758 6 C px 32 -0.349459 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.154666D+00 + MO Center= -6.8D-01, 2.4D-01, -3.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.819444 5 H s 8 0.795794 1 C py + 52 -0.794677 12 H s 47 0.734131 10 C py + 46 0.583592 10 C px 6 -0.551845 1 C s + 45 0.538303 10 C s 38 0.518107 9 H s + 39 -0.499779 9 H s 49 0.486720 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.171255D+00 + MO Center= 2.7D-01, -2.3D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.733143 2 C px 30 -1.646845 6 C s + 31 1.460334 6 C px 17 -1.346638 2 C py + 18 1.342537 2 C pz 35 -0.764147 7 H s + 37 -0.745107 8 H s 45 0.685325 10 C s + 15 0.676453 2 C s 33 0.671185 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.426034D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.290429 6 C s 26 -1.249820 6 C s + 11 -0.928397 2 C s 15 0.919245 2 C s + 16 -0.801122 2 C px 35 -0.613324 7 H s + 37 -0.614672 8 H s 45 0.552395 10 C s + 2 -0.543545 1 C s 41 -0.545706 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.524577D+00 + MO Center= 6.5D-01, -4.0D-01, 3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.172193 2 C py 16 2.259311 2 C px + 32 -2.213999 6 C py 31 -1.519781 6 C px + 45 -1.520023 10 C s 18 -1.394084 2 C pz + 6 1.379085 1 C s 33 0.993578 6 C pz + 7 0.887911 1 C px 35 -0.769103 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.751277D+00 + MO Center= 4.3D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.792303 6 C s 6 -2.026646 1 C s + 45 -1.844693 10 C s 15 -1.822694 2 C s + 16 -1.767446 2 C px 26 -1.314657 6 C s + 31 -0.960552 6 C px 2 0.953685 1 C s + 41 0.939245 10 C s 18 -0.758877 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912048D+00 + MO Center= 4.1D-02, -8.7D-02, 2.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.031607 2 C s 45 -2.781505 10 C s + 6 -2.666595 1 C s 30 -2.229646 6 C s + 11 -1.625979 2 C s 41 0.984381 10 C s + 2 0.926857 1 C s 31 0.632917 6 C px + 7 -0.608866 1 C px 24 0.508121 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.042546D+00 + MO Center= -5.3D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.165361 1 C s 45 -4.150877 10 C s + 17 2.319775 2 C py 16 1.612122 2 C px + 2 -1.500305 1 C s 41 1.489245 10 C s + 18 -1.011656 2 C pz 32 -0.856565 6 C py + 47 0.777704 10 C py 7 0.760724 1 C px center of mass -------------- - x = -0.02295353 y = 0.09341460 z = 0.05879797 + x = 0.15607688 y = -0.23158050 z = 0.08259069 moments of inertia (a.u.) ------------------ - 199.570351706993 -15.998103530854 -10.906169051622 - -15.998103530854 222.763937230560 50.066638903300 - -10.906169051622 50.066638903300 362.773989553775 + 212.101822180921 -24.170624439594 -23.298712102968 + -24.170624439594 248.130602114277 76.894771883742 + -23.298712102968 76.894771883742 337.950190408593 Multipole analysis of the density --------------------------------- @@ -61648,19 +101523,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.179282 0.809150 0.809150 -1.797583 - 1 0 1 0 0.038698 -1.638235 -1.638235 3.315169 - 1 0 0 1 -0.072520 -0.687587 -0.687587 1.302654 + 1 1 0 0 -0.174860 -1.988582 -1.988582 3.802303 + 1 0 1 0 0.068766 3.484214 3.484214 -6.899663 + 1 0 0 1 -0.087103 -1.059884 -1.059884 2.032665 - 2 2 0 0 -19.187757 -72.059338 -72.059338 124.930918 - 2 1 1 0 0.414335 -5.429345 -5.429345 11.273025 - 2 1 0 1 -0.146304 -3.156499 -3.156499 6.166694 - 2 0 2 0 -19.410612 -65.208399 -65.208399 111.006186 - 2 0 1 1 -0.031405 15.397108 15.397108 -30.825621 - 2 0 0 2 -20.755455 -21.769760 -21.769760 22.784064 + 2 2 0 0 -19.036973 -70.460924 -70.460924 121.884876 + 2 1 1 0 0.386549 -7.475056 -7.475056 15.336661 + 2 1 0 1 0.171457 -7.059181 -7.059181 14.289818 + 2 0 2 0 -19.432758 -60.254605 -60.254605 101.076452 + 2 0 1 1 -0.730337 24.124819 24.124819 -48.979974 + 2 0 0 2 -20.373816 -31.483097 -31.483097 42.592377 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -61681,27 +101617,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.409298 -1.297423 0.268829 -0.001150 0.002218 -0.005227 - 2 C 0.117170 0.039759 0.265277 -0.002709 0.004510 -0.012340 - 3 H -3.107099 -1.655764 -1.661772 -0.003924 -0.002205 -0.000992 - 4 H -3.851306 -0.162512 1.221318 0.000833 -0.000288 -0.002339 - 5 H -2.220309 -3.105685 1.223671 0.003020 0.005397 -0.002342 - 6 C 2.334917 -1.067169 0.611933 -0.002634 0.002169 -0.015621 - 7 H 2.445645 -2.935898 1.387826 -0.005129 0.011675 0.002824 - 8 H 4.060995 0.014335 0.371810 -0.002193 0.003194 -0.002325 - 9 H -0.091035 1.773753 -2.733129 0.017542 -0.045278 0.009234 - 10 C 0.045370 2.643319 -0.812845 -0.004269 0.007065 0.003890 - 11 H -1.410212 3.828233 0.136909 0.001445 0.007657 0.024113 - 12 H 1.846785 3.647800 -0.643142 -0.000834 0.003885 0.001125 + 1 C -2.242188 -1.568082 0.352314 -0.000503 0.000237 -0.000765 + 2 C 0.309755 -0.301956 0.175745 -0.002030 0.001396 -0.001876 + 3 H -2.992526 -2.010494 -1.517515 0.000022 0.000199 0.005135 + 4 H -3.610271 -0.326904 1.261772 0.003404 -0.004111 -0.002978 + 5 H -2.145991 -3.313884 1.425333 -0.000961 0.004909 -0.003356 + 6 C 2.398435 -1.279361 1.170310 -0.001568 0.002561 -0.003072 + 7 H 2.349172 -3.035243 2.204851 -0.001519 0.004759 -0.002253 + 8 H 4.214465 -0.350563 0.998543 -0.001227 -0.000722 -0.000258 + 9 H -0.261251 1.747061 -3.180770 0.002522 -0.003202 0.009719 + 10 C 0.360133 2.136582 -1.264695 0.000773 -0.000774 0.001424 + 11 H -0.946845 3.492706 -0.436955 0.003990 -0.004745 -0.001564 + 12 H 2.238745 2.974562 -1.324633 -0.002903 -0.000508 -0.000155 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 8 energy= -156.345863 + string: finished bead 8 energy= -156.372236 string: running bead 9 NWChem DFT Module @@ -61711,6 +101647,16 @@ string: finished bead 8 energy= -156.345863 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -61727,9 +101673,9 @@ string: finished bead 8 energy= -156.345863 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -61758,7 +101704,7 @@ string: finished bead 8 energy= -156.345863 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -61770,315 +101716,572 @@ string: finished bead 8 energy= -156.345863 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 430.3 - Time prior to 1st pass: 430.3 + Time after variat. SCF: 73.3 + Time prior to 1st pass: 73.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.923D+05 #integrals = 8.832D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3672416241 -2.76D+02 4.66D-04 5.05D-04 431.1 - d= 0,ls=0.0,diis 2 -156.3673484320 -1.07D-04 1.04D-04 1.02D-05 431.4 - d= 0,ls=0.0,diis 3 -156.3673490115 -5.80D-07 4.65D-05 1.08D-05 431.7 - d= 0,ls=0.0,diis 4 -156.3673503595 -1.35D-06 9.31D-06 1.32D-07 432.0 - d= 0,ls=0.0,diis 5 -156.3673503625 -3.00D-09 4.75D-06 1.17D-07 432.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3673503779 -1.54D-08 6.98D-07 7.17D-10 432.6 - d= 0,ls=0.0,diis 7 -156.3673503780 -1.20D-10 2.23D-07 4.56D-11 432.9 + d= 0,ls=0.0,diis 1 -156.3728984459 -2.76D+02 4.33D-04 4.70D-04 73.4 + d= 0,ls=0.0,diis 2 -156.3729584678 -6.00D-05 2.16D-04 1.11D-04 73.4 + d= 0,ls=0.0,diis 3 -156.3729680388 -9.57D-06 8.88D-05 3.69D-05 73.4 + d= 0,ls=0.0,diis 4 -156.3729724729 -4.43D-06 2.17D-05 2.05D-06 73.5 + d= 0,ls=0.0,diis 5 -156.3729727332 -2.60D-07 4.43D-06 8.82D-08 73.5 - Total DFT energy = -156.367350377973 - One electron energy = -446.096261275595 - Coulomb energy = 194.327429358099 - Exchange-Corr. energy = -24.608930255094 - Nuclear repulsion energy = 120.010411794616 + Total DFT energy = -156.372972733200 + One electron energy = -445.356859838160 + Coulomb energy = 193.953784667896 + Exchange-Corr. energy = -24.607910831880 + Nuclear repulsion energy = 119.638013268944 - Numeric. integr. density = 31.999996644533 + Numeric. integr. density = 32.000011023223 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009779D+01 - MO Center= 1.2D+00, -5.5D-01, 3.5D-01, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012844D+01 + MO Center= 1.7D-01, -1.6D-01, 8.7D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985189 6 C s + 10 0.985515 2 C s 11 0.110032 2 C s + 15 -0.095488 2 C s 30 0.033474 6 C s - Vector 5 Occ=2.000000D+00 E=-8.078777D-01 - MO Center= 2.1D-02, 8.2D-02, 1.9D-03, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011170D+01 + MO Center= -1.1D+00, -7.6D-01, 1.6D-01, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.332453 2 C s 45 0.249450 10 C s - 6 0.226820 1 C s 30 0.194255 6 C s - 11 0.171006 2 C s 10 -0.162629 2 C s + 1 0.968447 1 C s 40 -0.186525 10 C s + 2 0.110982 1 C s 6 -0.094660 1 C s + 45 0.025982 10 C s - Vector 6 Occ=2.000000D+00 E=-6.917043D-01 - MO Center= -6.8D-01, 9.1D-02, -8.7D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011034D+01 + MO Center= 1.4D-01, 1.1D+00, -6.5D-01, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.509160 1 C s 45 -0.410861 10 C s - 1 -0.166111 1 C s 2 0.156864 1 C s + 40 0.968208 10 C s 1 0.185333 1 C s + 41 0.110193 10 C s 45 -0.091998 10 C s - Vector 7 Occ=2.000000D+00 E=-6.786885D-01 - MO Center= 4.1D-01, 4.2D-02, 5.9D-02, r^2= 2.7D+00 + Vector 4 Occ=2.000000D+00 E=-1.010012D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.415288 6 C s 45 -0.346831 10 C s - 6 -0.216942 1 C s 26 0.173457 6 C s - 25 -0.165012 6 C s 12 0.162539 2 C px + 25 0.985075 6 C s 26 0.106497 6 C s + 30 -0.081310 6 C s 15 0.025369 2 C s - Vector 8 Occ=2.000000D+00 E=-5.177528D-01 - MO Center= 3.5D-01, -9.3D-02, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.047814D-01 + MO Center= 1.1D-01, -1.2D-01, 4.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.470849 2 C s 30 -0.277090 6 C s - 45 -0.202264 10 C s 27 -0.187909 6 C px - 6 -0.186168 1 C s 43 -0.153935 10 C py + 15 0.332239 2 C s 45 0.243146 10 C s + 6 0.237505 1 C s 30 0.196288 6 C s + 11 0.171760 2 C s 10 -0.162172 2 C s + 26 0.112941 6 C s 25 -0.102267 6 C s + 40 -0.101330 10 C s 41 0.100562 10 C s - Vector 9 Occ=2.000000D+00 E=-4.514599D-01 - MO Center= 3.3D-01, -1.0D-01, 1.4D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.919294D-01 + MO Center= -4.8D-01, 8.2D-02, -2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.235639 6 C py 3 -0.167111 1 C px - 34 -0.152220 7 H s 13 0.150590 2 C py + 6 0.471142 1 C s 45 -0.452316 10 C s + 1 -0.154648 1 C s 40 0.148232 10 C s + 2 0.146269 1 C s 41 -0.139983 10 C s + 13 -0.109708 2 C py 23 0.095409 5 H s + 51 -0.091209 12 H s 19 0.087037 3 H s - Vector 10 Occ=2.000000D+00 E=-4.446433D-01 - MO Center= 1.3D-01, 3.7D-02, 3.4D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.792580D-01 + MO Center= 4.0D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.195933 2 C px 4 0.193136 1 C py - 27 0.190726 6 C px 42 -0.179818 10 C px - 51 -0.150511 12 H s + 30 0.416519 6 C s 45 -0.302328 10 C s + 6 -0.278969 1 C s 26 0.173152 6 C s + 25 -0.164343 6 C s 12 0.160610 2 C px + 40 0.098757 10 C s 34 0.095871 7 H s + 36 0.094469 8 H s 41 -0.094889 10 C s - Vector 11 Occ=2.000000D+00 E=-4.384323D-01 - MO Center= -5.0D-01, 5.1D-01, -2.5D-01, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.210311D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.261013 10 C pz 48 0.186897 10 C pz - 38 -0.171980 9 H s 5 0.164894 1 C pz - 39 -0.150518 9 H s + 15 0.464449 2 C s 30 -0.282918 6 C s + 45 -0.188931 10 C s 6 -0.183426 1 C s + 27 -0.176235 6 C px 43 -0.142091 10 C py + 3 0.140972 1 C px 11 0.138829 2 C s + 10 -0.134471 2 C s 36 -0.126696 8 H s - Vector 12 Occ=2.000000D+00 E=-3.896486D-01 - MO Center= -1.0D+00, 1.2D-01, -2.3D-01, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-4.529004D-01 + MO Center= 4.3D-01, -2.8D-01, 2.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.305510 1 C pz 9 0.243499 1 C pz - 44 -0.206465 10 C pz 19 -0.197430 3 H s - 20 -0.182244 3 H s 48 -0.166740 10 C pz - 21 0.153159 4 H s + 28 0.217224 6 C py 3 -0.174376 1 C px + 13 0.157505 2 C py 34 -0.149143 7 H s + 32 0.139099 6 C py 36 0.137214 8 H s + 27 0.134397 6 C px 12 0.123834 2 C px + 42 0.124367 10 C px 35 -0.119392 7 H s - Vector 13 Occ=2.000000D+00 E=-3.702445D-01 - MO Center= -4.0D-01, -4.4D-01, 2.0D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.444283D-01 + MO Center= 1.8D-01, -1.6D-01, 8.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.225236 1 C py 23 -0.197363 5 H s - 27 -0.192058 6 C px 3 -0.188220 1 C px - 8 0.183882 1 C py 24 -0.184489 5 H s + 4 0.194873 1 C py 27 0.189828 6 C px + 42 -0.188903 10 C px 12 -0.186751 2 C px + 23 -0.150918 5 H s 51 -0.149992 12 H s + 8 0.139322 1 C py 46 -0.138973 10 C px + 30 0.129101 6 C s 16 -0.123565 2 C px - Vector 14 Occ=2.000000D+00 E=-3.575219D-01 - MO Center= 4.6D-02, 7.8D-01, -2.0D-01, r^2= 2.8D+00 + Vector 11 Occ=2.000000D+00 E=-4.314054D-01 + MO Center= -5.6D-01, 2.1D-01, -3.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.284327 10 C px 12 -0.240859 2 C px - 46 0.236408 10 C px 52 0.190732 12 H s - 51 0.188948 12 H s 3 0.179326 1 C px - 27 0.166355 6 C px + 44 0.216889 10 C pz 5 0.207037 1 C pz + 48 0.158868 10 C pz 9 0.152086 1 C pz + 38 -0.141750 9 H s 49 0.137739 11 H s + 21 0.135616 4 H s 14 0.134521 2 C pz + 19 -0.133592 3 H s 4 0.128676 1 C py - Vector 15 Occ=2.000000D+00 E=-3.327301D-01 - MO Center= 2.2D-01, -4.5D-03, 6.1D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.852970D-01 + MO Center= -7.6D-01, 2.3D-01, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.276227 2 C py 43 -0.243756 10 C py - 17 0.192182 2 C py 47 -0.186816 10 C py - 28 -0.173575 6 C py 35 0.170658 7 H s - 4 -0.163340 1 C py 3 -0.156689 1 C px - 34 0.153505 7 H s + 5 0.244636 1 C pz 44 -0.231502 10 C pz + 9 0.195475 1 C pz 48 -0.184821 10 C pz + 19 -0.166362 3 H s 21 0.161957 4 H s + 38 0.159756 9 H s 49 -0.159107 11 H s + 20 -0.151067 3 H s 22 0.146512 4 H s - Vector 16 Occ=2.000000D+00 E=-2.405529D-01 - MO Center= 5.3D-01, -2.1D-01, 1.5D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.697329D-01 + MO Center= -1.1D-01, -2.9D-01, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.355647 6 C pz 29 0.328150 6 C pz - 18 0.305725 2 C pz 14 0.298076 2 C pz + 42 0.214837 10 C px 4 0.207492 1 C py + 23 -0.190380 5 H s 24 -0.179363 5 H s + 46 0.167632 10 C px 8 0.165320 1 C py + 51 0.157031 12 H s 52 0.148034 12 H s + 5 -0.145019 1 C pz 28 -0.137629 6 C py - Vector 17 Occ=0.000000D+00 E= 3.854466D-02 - MO Center= 4.3D-01, -2.1D-01, 1.4D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.643099D-01 + MO Center= 4.5D-02, 1.5D-01, -1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.600454 6 C pz 18 0.596359 2 C pz - 14 0.358109 2 C pz 20 0.343091 3 H s - 29 -0.315891 6 C pz 39 0.276587 9 H s - 32 -0.230090 6 C py 22 -0.215376 4 H s - 50 -0.206479 11 H s 17 0.193333 2 C py + 12 0.234480 2 C px 42 -0.214105 10 C px + 3 -0.198405 1 C px 27 -0.192247 6 C px + 46 -0.181211 10 C px 7 -0.153081 1 C px + 16 0.148011 2 C px 51 -0.133007 12 H s + 52 -0.126937 12 H s 39 0.117895 9 H s - Vector 18 Occ=0.000000D+00 E= 1.178665D-01 - MO Center= -3.8D-01, 2.9D-01, -1.6D-01, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.354649D-01 + MO Center= 3.0D-01, -2.3D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.230388 1 C s 45 1.234570 10 C s - 39 -0.683401 9 H s 22 -0.664317 4 H s - 50 -0.650188 11 H s 20 -0.639593 3 H s - 30 0.630328 6 C s 52 -0.626217 12 H s - 24 -0.619965 5 H s 37 -0.520992 8 H s + 13 0.233044 2 C py 43 -0.222984 10 C py + 3 -0.198254 1 C px 47 -0.173077 10 C py + 17 0.159620 2 C py 35 0.158757 7 H s + 7 -0.151417 1 C px 37 -0.152094 8 H s + 4 -0.149682 1 C py 28 -0.150301 6 C py - Vector 19 Occ=0.000000D+00 E= 1.540907D-01 - MO Center= -1.3D-01, 3.8D-01, -9.6D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.415054D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.866560 12 H s 24 0.820071 5 H s - 46 -0.821013 10 C px 50 -0.674029 11 H s - 39 -0.665030 9 H s 37 0.548218 8 H s - 22 -0.533695 4 H s 8 0.526556 1 C py - 31 -0.446069 6 C px 30 -0.438889 6 C s + 33 0.321262 6 C pz 29 0.296559 6 C pz + 18 0.265915 2 C pz 14 0.263777 2 C pz + 32 0.190798 6 C py 28 0.176709 6 C py + 17 0.154261 2 C py 13 0.152895 2 C py + 39 0.127594 9 H s 20 0.125084 3 H s - Vector 20 Occ=0.000000D+00 E= 1.687441D-01 - MO Center= 4.8D-01, -3.9D-01, 3.0D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.692826D-02 + MO Center= 5.2D-01, -3.3D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.013371 7 H s 37 -0.929296 8 H s - 32 0.739787 6 C py 24 0.716722 5 H s - 8 0.667688 1 C py 52 -0.493527 12 H s - 22 -0.413143 4 H s 50 0.398460 11 H s - 46 0.365163 10 C px 6 0.358587 1 C s + 33 -0.544820 6 C pz 18 0.528327 2 C pz + 32 -0.324941 6 C py 14 0.319620 2 C pz + 17 0.309796 2 C py 29 -0.290992 6 C pz + 20 0.270665 3 H s 22 -0.259082 4 H s + 39 0.259833 9 H s 50 -0.256348 11 H s - Vector 21 Occ=0.000000D+00 E= 1.831487D-01 - MO Center= -8.9D-01, 3.0D-01, -2.0D-01, r^2= 5.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.208209D-01 + MO Center= -1.9D-01, 5.5D-03, -9.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.796550 1 C s 45 -1.509942 10 C s - 22 -0.908362 4 H s 20 -0.858580 3 H s - 39 0.747750 9 H s 52 0.707846 12 H s - 24 -0.703735 5 H s 50 0.704805 11 H s - 7 -0.331685 1 C px 47 -0.272371 10 C py + 6 1.251832 1 C s 45 1.234222 10 C s + 24 -0.699036 5 H s 52 -0.697317 12 H s + 30 0.663473 6 C s 20 -0.627946 3 H s + 22 -0.627963 4 H s 39 -0.622377 9 H s + 50 -0.619911 11 H s 37 -0.534571 8 H s - Vector 22 Occ=0.000000D+00 E= 1.908519D-01 - MO Center= -2.3D-01, 2.3D-01, -2.8D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.589412D-01 + MO Center= -2.6D-01, 6.2D-02, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.978985 6 C s 39 0.933305 9 H s - 48 0.764450 10 C pz 50 -0.754832 11 H s - 20 0.724180 3 H s 22 -0.704571 4 H s - 37 -0.648359 8 H s 9 0.606794 1 C pz - 35 -0.587142 7 H s 45 -0.516498 10 C s + 52 0.806104 12 H s 46 -0.794421 10 C px + 24 0.768034 5 H s 22 -0.678171 4 H s + 20 -0.668680 3 H s 39 -0.657850 9 H s + 50 -0.654317 11 H s 8 0.528638 1 C py + 37 0.467086 8 H s 7 -0.458950 1 C px - Vector 23 Occ=0.000000D+00 E= 1.993469D-01 - MO Center= 3.8D-01, -6.1D-02, 2.6D-01, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.677096D-01 + MO Center= 6.3D-01, -4.1D-01, 3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.546239 6 C s 35 -0.936599 7 H s - 45 -0.869939 10 C s 37 -0.863749 8 H s - 52 0.696838 12 H s 22 0.660557 4 H s - 9 -0.630456 1 C pz 50 0.588920 11 H s - 6 -0.570114 1 C s 20 -0.536033 3 H s + 37 -0.977887 8 H s 35 0.963538 7 H s + 32 0.654021 6 C py 24 0.576928 5 H s + 8 0.529274 1 C py 52 -0.524951 12 H s + 6 0.482171 1 C s 45 -0.482157 10 C s + 31 0.445284 6 C px 46 0.434592 10 C px - Vector 24 Occ=0.000000D+00 E= 2.087649D-01 - MO Center= -1.0D+00, 4.6D-01, -4.4D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.847390D-01 + MO Center= -6.2D-01, 2.0D-01, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.118178 3 H s 39 -1.031423 9 H s - 50 0.959076 11 H s 9 0.938245 1 C pz - 48 -0.887502 10 C pz 22 -0.835835 4 H s - 47 -0.348890 10 C py 15 0.309828 2 C s - 45 -0.254875 10 C s 52 0.252059 12 H s + 6 1.676387 1 C s 45 -1.677107 10 C s + 24 -0.812557 5 H s 50 0.793831 11 H s + 39 0.783537 9 H s 52 0.786335 12 H s + 22 -0.765201 4 H s 20 -0.759909 3 H s + 47 -0.309529 10 C py 7 -0.291620 1 C px - Vector 25 Occ=0.000000D+00 E= 2.354441D-01 - MO Center= 1.1D-01, -8.8D-02, 1.9D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.957063D-01 + MO Center= 1.1D+00, -6.1D-01, 5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.094372 5 H s 52 -0.989079 12 H s - 35 -0.842672 7 H s 46 0.830472 10 C px - 8 0.724667 1 C py 37 0.670901 8 H s - 45 0.612113 10 C s 22 -0.604846 4 H s - 50 0.571251 11 H s 7 -0.530111 1 C px + 30 1.839617 6 C s 35 -1.095756 7 H s + 37 -1.079096 8 H s 6 -0.833430 1 C s + 45 -0.823385 10 C s 52 0.727664 12 H s + 24 0.703579 5 H s 16 -0.374734 2 C px + 31 0.291335 6 C px 46 -0.287209 10 C px - Vector 26 Occ=0.000000D+00 E= 2.560877D-01 - MO Center= -3.7D-01, 1.6D-01, -9.9D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.986886D-01 + MO Center= -8.4D-01, 3.0D-01, -3.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.868145 2 C s 45 -1.095968 10 C s - 6 -1.089396 1 C s 47 1.054668 10 C py - 7 -0.975244 1 C px 30 -0.739597 6 C s - 16 -0.638676 2 C px 8 -0.576686 1 C py - 39 0.355573 9 H s 31 0.320878 6 C px + 22 0.969204 4 H s 50 0.934962 11 H s + 20 -0.925794 3 H s 39 -0.925826 9 H s + 9 -0.846381 1 C pz 48 -0.828150 10 C pz + 47 -0.495910 10 C py 8 -0.487377 1 C py + 18 0.461439 2 C pz 17 0.310528 2 C py - Vector 27 Occ=0.000000D+00 E= 3.448404D-01 - MO Center= 2.0D-01, 4.8D-02, 3.7D-02, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.057699D-01 + MO Center= -9.2D-01, 3.5D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.939156 2 C py 32 -1.326932 6 C py - 7 1.271988 1 C px 16 1.253177 2 C px - 45 -1.237542 10 C s 47 1.230606 10 C py - 37 1.154432 8 H s 6 1.137657 1 C s - 35 -1.105630 7 H s 31 -0.609546 6 C px + 39 -1.018530 9 H s 20 1.010375 3 H s + 50 1.003992 11 H s 22 -0.974212 4 H s + 48 -0.814564 10 C pz 9 0.802430 1 C pz + 47 -0.480660 10 C py 8 0.458865 1 C py + 5 0.205932 1 C pz 44 -0.206881 10 C pz - Vector 28 Occ=0.000000D+00 E= 4.343696D-01 - MO Center= 1.0D+00, -4.4D-01, 2.8D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.372456D-01 + MO Center= 2.3D-01, -2.1D-01, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.931055 6 C s 16 2.708722 2 C px - 31 2.553004 6 C px 15 2.341309 2 C s - 17 -1.371465 2 C py 32 -1.214321 6 C py - 8 0.912290 1 C py 46 -0.785680 10 C px - 18 0.684904 2 C pz 52 0.649242 12 H s + 24 1.063679 5 H s 52 -1.050799 12 H s + 46 0.876400 10 C px 35 -0.776451 7 H s + 37 0.742860 8 H s 8 0.586824 1 C py + 7 -0.549941 1 C px 22 -0.505889 4 H s + 32 -0.500468 6 C py 50 0.502660 11 H s - Vector 29 Occ=0.000000D+00 E= 6.496819D-01 - MO Center= -5.5D-01, 3.1D-01, -1.4D-01, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.520858D-01 + MO Center= -2.3D-01, 2.2D-02, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.628532 1 C py 46 -0.578263 10 C px - 4 -0.497170 1 C py 42 0.456935 10 C px - 47 -0.387732 10 C py 23 0.361709 5 H s - 51 0.356978 12 H s 15 -0.329088 2 C s - 27 -0.300427 6 C px 43 0.273428 10 C py + 15 2.887365 2 C s 45 -1.122343 10 C s + 6 -1.067164 1 C s 47 0.965192 10 C py + 7 -0.906255 1 C px 30 -0.727950 6 C s + 8 -0.615303 1 C py 16 -0.586518 2 C px + 48 -0.496643 10 C pz 31 0.315546 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.469958D-01 + MO Center= 2.4D-01, -1.7D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.839434 2 C py 7 1.317834 1 C px + 16 1.298267 2 C px 32 -1.164125 6 C py + 45 -1.167672 10 C s 47 1.137440 10 C py + 6 1.129830 1 C s 37 1.110957 8 H s + 35 -1.105169 7 H s 18 -0.810198 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.374710D-01 + MO Center= 1.0D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.879278 6 C s 16 -2.558193 2 C px + 31 -2.407358 6 C px 15 -2.336422 2 C s + 18 -1.261496 2 C pz 17 1.216481 2 C py + 33 -1.164023 6 C pz 32 1.115322 6 C py + 8 -0.841982 1 C py 46 0.827023 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.479549D-01 + MO Center= -4.0D-01, 9.0D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.624157 10 C px 8 0.584931 1 C py + 42 0.463899 10 C px 4 -0.457717 1 C py + 23 0.366649 5 H s 9 -0.359709 1 C pz + 51 0.360966 12 H s 15 -0.289888 2 C s + 47 -0.288821 10 C py 27 -0.286433 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.920334D-01 + MO Center= -8.5D-02, -2.1D-01, 5.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.930630 1 C px 3 -0.593388 1 C px + 32 -0.589720 6 C py 47 0.559832 10 C py + 31 -0.436076 6 C px 48 -0.429335 10 C pz + 46 -0.413604 10 C px 43 -0.384940 10 C py + 16 0.345878 2 C px 17 0.329331 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.012514D-01 + MO Center= 3.5D-01, -2.5D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.544903 6 C pz 9 0.521287 1 C pz + 33 0.494796 6 C pz 48 0.482896 10 C pz + 14 -0.467674 2 C pz 47 0.365824 10 C py + 28 -0.300504 6 C py 13 -0.280882 2 C py + 32 0.274114 6 C py 5 -0.270534 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.130938D-01 + MO Center= -3.9D-02, 1.0D-01, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.886716 2 C px 47 -0.865868 10 C py + 7 0.732245 1 C px 15 -0.682354 2 C s + 8 0.572069 1 C py 43 0.571290 10 C py + 3 -0.535887 1 C px 30 -0.526862 6 C s + 48 0.508812 10 C pz 18 0.451097 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.652766D-01 + MO Center= -3.6D-01, 8.8D-02, -1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.891587 10 C pz 9 0.861503 1 C pz + 47 -0.535196 10 C py 8 0.530490 1 C py + 44 0.522527 10 C pz 5 -0.504685 1 C pz + 19 0.328571 3 H s 21 -0.328780 4 H s + 38 -0.322938 9 H s 49 0.312950 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.147837D-01 + MO Center= 7.3D-01, -3.9D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.832046 6 C pz 29 -0.722429 6 C pz + 32 0.497152 6 C py 18 -0.467715 2 C pz + 28 -0.432918 6 C py 14 0.411643 2 C pz + 17 -0.328130 2 C py 13 0.259825 2 C py + 49 0.254231 11 H s 38 -0.248345 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.460863D-01 + MO Center= -2.5D-02, -3.3D-02, -3.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.007109 2 C py 7 0.772254 1 C px + 16 0.771871 2 C px 47 0.775132 10 C py + 13 -0.581995 2 C py 8 0.517691 1 C py + 12 -0.459735 2 C px 48 -0.448878 10 C pz + 18 -0.427366 2 C pz 51 -0.403609 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.498930D-01 + MO Center= 1.3D+00, -6.8D-01, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.655760 7 H s 30 0.628067 6 C s + 36 -0.629157 8 H s 31 0.607323 6 C px + 27 -0.468073 6 C px 12 -0.336278 2 C px + 33 0.332820 6 C pz 46 0.334225 10 C px + 32 -0.321642 6 C py 7 0.297715 1 C px + + Vector 37 Occ=0.000000D+00 E= 8.993144D-01 + MO Center= -1.3D-01, -6.9D-02, -1.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.784236 2 C px 30 -1.477497 6 C s + 46 -1.157369 10 C px 18 1.064612 2 C pz + 17 -0.888979 2 C py 45 0.853356 10 C s + 6 0.791252 1 C s 8 0.780776 1 C py + 9 -0.734330 1 C pz 7 -0.601577 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.291466D-01 + MO Center= -1.4D-01, -5.2D-02, -5.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.195063 1 C pz 18 -1.192225 2 C pz + 48 1.192392 10 C pz 8 0.834201 1 C py + 17 -0.808091 2 C py 47 0.745022 10 C py + 22 -0.574566 4 H s 14 0.558023 2 C pz + 50 -0.559543 11 H s 20 0.512718 3 H s + + Vector 39 Occ=0.000000D+00 E= 9.777562D-01 + MO Center= -5.8D-01, 1.6D-01, -2.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.980929 2 C px 30 -0.769124 6 C s + 46 -0.510607 10 C px 19 0.502238 3 H s + 18 0.495997 2 C pz 21 0.496300 4 H s + 38 0.483797 9 H s 49 0.486143 11 H s + 17 -0.447048 2 C py 8 0.434352 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.963564D-01 + MO Center= 1.2D-01, -1.0D-01, 3.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.360029 10 C px 17 -1.081864 2 C py + 8 0.919721 1 C py 52 -0.798106 12 H s + 24 0.767579 5 H s 16 -0.760316 2 C px + 6 -0.735358 1 C s 45 0.723520 10 C s + 9 -0.714925 1 C pz 37 -0.713149 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.046062D+00 + MO Center= -7.8D-01, 1.9D-01, -3.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.728652 3 H s 18 0.654945 2 C pz + 50 -0.653630 11 H s 22 -0.642700 4 H s + 39 0.606997 9 H s 19 -0.599257 3 H s + 21 0.562527 4 H s 49 0.551241 11 H s + 38 -0.534223 9 H s 5 -0.381637 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.055069D+00 + MO Center= 9.3D-01, -5.2D-01, 4.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.473710 6 C py 37 -1.323294 8 H s + 35 1.308865 7 H s 31 1.016816 6 C px + 46 -0.787591 10 C px 28 -0.725155 6 C py + 33 -0.617343 6 C pz 8 -0.564690 1 C py + 27 -0.506414 6 C px 52 0.500934 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.080701D+00 + MO Center= -9.7D-01, 4.6D-01, -5.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.994060 9 H s 50 0.981886 11 H s + 22 -0.943466 4 H s 20 0.936260 3 H s + 48 -0.605795 10 C pz 49 -0.604730 11 H s + 38 0.600662 9 H s 9 0.597319 1 C pz + 21 0.578154 4 H s 19 -0.549575 3 H s + + Vector 44 Occ=0.000000D+00 E= 1.087121D+00 + MO Center= -1.3D-01, -1.3D-01, -1.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.794640 5 H s 51 -0.737120 12 H s + 24 -0.615267 5 H s 52 0.556401 12 H s + 32 -0.550516 6 C py 17 -0.538758 2 C py + 46 0.430707 10 C px 31 -0.380733 6 C px + 7 -0.363008 1 C px 16 -0.341697 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.112694D+00 + MO Center= 3.3D-01, -1.4D-01, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.960436 12 H s 24 0.926523 5 H s + 51 -0.793064 12 H s 23 -0.742472 5 H s + 35 -0.618211 7 H s 31 0.605216 6 C px + 37 -0.604218 8 H s 30 0.425092 6 C s + 27 -0.391293 6 C px 32 -0.327473 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.149250D+00 + MO Center= -6.9D-01, 2.3D-01, -3.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824132 5 H s 8 0.807330 1 C py + 52 -0.802744 12 H s 47 0.723370 10 C py + 46 0.594390 10 C px 6 -0.542711 1 C s + 45 0.544599 10 C s 38 0.497519 9 H s + 19 -0.480515 3 H s 21 -0.482798 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.169471D+00 + MO Center= 2.7D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736098 2 C px 30 -1.648547 6 C s + 31 1.428709 6 C px 18 1.354715 2 C pz + 17 -1.319586 2 C py 35 -0.748545 7 H s + 37 -0.739752 8 H s 15 0.699174 2 C s + 33 0.684179 6 C pz 6 0.672266 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.424575D+00 + MO Center= 4.7D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.284271 6 C s 26 -1.249361 6 C s + 11 -0.929055 2 C s 15 0.911621 2 C s + 16 -0.786534 2 C px 35 -0.611350 7 H s + 37 -0.611522 8 H s 2 -0.542664 1 C s + 41 -0.544394 10 C s 45 0.534951 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.520797D+00 + MO Center= 6.5D-01, -4.0D-01, 3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.145134 2 C py 16 2.208041 2 C px + 32 -2.193306 6 C py 31 -1.512524 6 C px + 45 -1.450777 10 C s 18 -1.390050 2 C pz + 6 1.380415 1 C s 33 0.979419 6 C pz + 7 0.878984 1 C px 35 -0.751384 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.747628D+00 + MO Center= 4.3D-01, -2.8D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.774028 6 C s 6 -1.957626 1 C s + 45 -1.867820 10 C s 15 -1.826411 2 C s + 16 -1.707766 2 C px 26 -1.315800 6 C s + 31 -0.973122 6 C px 2 0.945774 1 C s + 41 0.938250 10 C s 18 -0.790653 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912598D+00 + MO Center= 3.0D-02, -9.3D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.979725 2 C s 45 -2.734591 10 C s + 6 -2.688873 1 C s 30 -2.193479 6 C s + 11 -1.622610 2 C s 41 0.971461 10 C s + 2 0.947333 1 C s 7 -0.612135 1 C px + 31 0.604553 6 C px 24 0.503917 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.037111D+00 + MO Center= -5.2D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.107124 1 C s 45 -4.111334 10 C s + 17 2.292287 2 C py 16 1.588052 2 C px + 2 -1.493621 1 C s 41 1.491033 10 C s + 18 -1.011546 2 C pz 32 -0.860950 6 C py + 7 0.754806 1 C px 47 0.753816 10 C py center of mass -------------- - x = -0.03231784 y = 0.10432376 z = 0.02653406 + x = 0.15437547 y = -0.23082955 z = 0.07802120 moments of inertia (a.u.) ------------------ - 206.620940809120 -15.157583471521 -13.818661379945 - -15.157583471521 224.149869010442 55.380374877730 - -13.818661379945 55.380374877730 365.253251353571 + 214.776750642095 -23.860608616573 -23.731463102625 + -23.860608616573 249.540673442987 78.276090302666 + -23.731463102625 78.276090302666 339.234742577360 Multipole analysis of the density --------------------------------- @@ -62087,19 +102290,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.170772 1.018771 1.018771 -2.208314 - 1 0 1 0 0.059453 -1.876787 -1.876787 3.813026 - 1 0 0 1 -0.074666 -0.197976 -0.197976 0.321287 + 1 1 0 0 -0.169281 -1.958914 -1.958914 3.748548 + 1 0 1 0 0.072818 3.461741 3.461741 -6.850663 + 1 0 0 1 -0.084032 -0.990445 -0.990445 1.896858 - 2 2 0 0 -19.096969 -71.573080 -71.573080 124.049191 - 2 1 1 0 0.299388 -5.082831 -5.082831 10.465051 - 2 1 0 1 0.023324 -4.067221 -4.067221 8.157765 - 2 0 2 0 -19.264942 -66.732668 -66.732668 114.200393 - 2 0 1 1 -0.375473 17.165875 17.165875 -34.707224 - 2 0 0 2 -20.617166 -22.684994 -22.684994 24.752822 + 2 2 0 0 -19.074223 -70.474040 -70.474040 121.873856 + 2 1 1 0 0.351764 -7.389735 -7.389735 15.131234 + 2 1 0 1 0.193174 -7.177850 -7.177850 14.548873 + 2 0 2 0 -19.429927 -60.677963 -60.677963 101.925998 + 2 0 1 1 -0.771938 24.531909 24.531909 -49.835756 + 2 0 0 2 -20.363985 -31.928229 -31.928229 43.492473 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -62120,43 +102384,55462 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.389309 -1.324955 0.261913 -0.000543 0.001141 -0.002522 - 2 C 0.124352 0.037599 0.160205 -0.001441 0.001850 -0.003328 - 3 H -3.200308 -1.559165 -1.639872 -0.002292 -0.001265 -0.000536 - 4 H -3.762175 -0.245933 1.374738 0.000734 -0.000129 -0.001407 - 5 H -2.163351 -3.193357 1.100725 0.001326 0.002645 -0.001216 - 6 C 2.331239 -1.045050 0.660960 -0.001662 0.001510 -0.007681 - 7 H 2.435613 -2.942329 1.398642 -0.002911 0.005823 0.001039 - 8 H 4.078907 0.005867 0.452024 -0.001567 0.001665 -0.001390 - 9 H -0.499581 2.259374 -2.850293 0.009221 -0.019900 0.005870 - 10 C 0.003225 2.669342 -0.887587 -0.002204 0.002702 0.000672 - 11 H -1.351331 3.845275 0.169691 0.002436 0.002368 0.010519 - 12 H 1.836877 3.621676 -0.857314 -0.001096 0.001589 -0.000019 + 1 C -2.243353 -1.572863 0.354000 -0.000312 0.000086 -0.000332 + 2 C 0.313478 -0.304756 0.165038 -0.001052 0.000745 -0.000890 + 3 H -2.996643 -2.000117 -1.524549 0.000048 0.000119 0.002750 + 4 H -3.605825 -0.326550 1.281953 0.001816 -0.002196 -0.001610 + 5 H -2.137640 -3.329895 1.421814 -0.000545 0.002607 -0.001771 + 6 C 2.397883 -1.282734 1.180564 -0.000780 0.001276 -0.001509 + 7 H 2.350868 -3.043886 2.218436 -0.000780 0.002472 -0.001215 + 8 H 4.217128 -0.353790 1.016512 -0.000647 -0.000376 -0.000127 + 9 H -0.288990 1.800840 -3.215533 0.001343 -0.001511 0.005227 + 10 C 0.351203 2.146312 -1.285971 0.000329 -0.000442 0.000505 + 11 H -0.944354 3.511621 -0.434477 0.002041 -0.002536 -0.000967 + 12 H 2.238731 2.975357 -1.349088 -0.001463 -0.000244 -0.000059 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 9 energy= -156.367350 - string: sum0,sum0_old= 4.6732573575811252E-002 4.8408283571753107E-002 1 T 0.10000000000000001 1 -@zts 1 0.018637 0.374611 -156.3732432 -156.2113719 -156.3732427 -156.2113719 -156.3175678 + string: finished bead 9 energy= -156.372973 + string: sum0,sum0_old= 6.1976544007902850E-003 2.1298915451842166E-002 1 T 1.0000000000000000 1 + string: gmax,grms,xrms,xmax= 1.7745692164428950E-002 4.1491814456422488E-003 1.3879648444788119E-002 0.24423921403680013 +@zts 1 0.013880 0.244239 -156.3659875 -156.3699481 -156.3732425 -156.3659875 -156.3697065 73.7 string: Path Energy # 1 - string: 1 -156.37324321769617 - string: 2 -156.36739059082657 - string: 3 -156.34609087302081 - string: 4 -156.29000128427867 - string: 5 -156.21176223860374 - string: 6 -156.21137187447857 - string: 7 -156.28936232801090 - string: 8 -156.34586277731350 - string: 9 -156.36735037797297 - string: 10 -156.37324274697954 + string: 1 -156.36598746779262 + string: 2 -156.36722152105736 + string: 3 -156.36750023963060 + string: 4 -156.36797616198402 + string: 5 -156.36881345944158 + string: 6 -156.36994813029079 + string: 7 -156.37116692968044 + string: 8 -156.37223611121348 + string: 9 -156.37297273319967 + string: 10 -156.37324254913509 string: iteration # 2 - string: = 0.28712258849725386 - string: = 38.111944197300787 + string: Fixed Point step + string: = 1.7739873082572495E-003 + string: = 7.7365857810221868E-003 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 73.9 + Time prior to 1st pass: 73.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3685404074 -2.76D+02 4.65D-04 4.78D-04 73.9 + d= 0,ls=0.0,diis 2 -156.3685965282 -5.61D-05 2.39D-04 1.22D-04 74.0 + d= 0,ls=0.0,diis 3 -156.3686064164 -9.89D-06 1.12D-04 4.48D-05 74.0 + d= 0,ls=0.0,diis 4 -156.3686116427 -5.23D-06 2.98D-05 4.93D-06 74.0 + d= 0,ls=0.0,diis 5 -156.3686122955 -6.53D-07 2.60D-06 2.33D-08 74.1 + + + Total DFT energy = -156.368612295452 + One electron energy = -446.241274896219 + Coulomb energy = 194.399197767327 + Exchange-Corr. energy = -24.610144900774 + Nuclear repulsion energy = 120.083609734214 + + Numeric. integr. density = 31.999998030858 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012605D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985281 2 C s 11 0.110274 2 C s + 15 -0.096729 2 C s 30 0.033859 6 C s + 1 -0.029790 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011382D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 6.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.983263 1 C s 2 0.112415 1 C s + 6 -0.095296 1 C s 40 -0.073016 10 C s + 10 0.027728 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011017D+01 + MO Center= 1.9D-01, 1.1D+00, -6.3D-01, r^2= 6.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983315 10 C s 41 0.112254 10 C s + 45 -0.094158 10 C s 1 0.071617 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009801D+01 + MO Center= 1.3D+00, -6.9D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985172 6 C s 26 0.106648 6 C s + 30 -0.081987 6 C s 15 0.025829 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.083072D-01 + MO Center= 1.3D-01, -1.0D-01, 4.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332691 2 C s 45 0.247943 10 C s + 6 0.227688 1 C s 30 0.193847 6 C s + 11 0.171505 2 C s 10 -0.162884 2 C s + 26 0.111797 6 C s 40 -0.103979 10 C s + 41 0.102844 10 C s 25 -0.101184 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.916934D-01 + MO Center= -5.8D-01, -1.1D-01, -9.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511627 1 C s 45 -0.404827 10 C s + 1 -0.167224 1 C s 2 0.158116 1 C s + 40 0.131980 10 C s 41 -0.123870 10 C s + 12 -0.102464 2 C px 13 -0.101092 2 C py + 23 0.101493 5 H s 19 0.094244 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.788814D-01 + MO Center= 5.1D-01, -1.1D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414426 6 C s 45 -0.355439 10 C s + 6 -0.208066 1 C s 26 0.172763 6 C s + 25 -0.164373 6 C s 12 0.151949 2 C px + 40 0.115828 10 C s 41 -0.110833 10 C s + 13 -0.098713 2 C py 34 0.098214 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.182809D-01 + MO Center= 4.3D-01, -2.6D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470185 2 C s 30 -0.277675 6 C s + 45 -0.200962 10 C s 6 -0.187179 1 C s + 27 -0.178645 6 C px 3 0.148959 1 C px + 43 -0.144405 10 C py 11 0.137394 2 C s + 10 -0.133915 2 C s 36 -0.126360 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.525772D-01 + MO Center= 4.4D-01, -2.9D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225169 6 C py 3 -0.163659 1 C px + 34 -0.159929 7 H s 32 0.141059 6 C py + 12 0.137438 2 C px 13 0.135546 2 C py + 36 0.131014 8 H s 35 -0.127680 7 H s + 43 -0.126812 10 C py 42 0.122022 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.448640D-01 + MO Center= 2.2D-01, -1.5D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.195840 6 C px 4 0.184520 1 C py + 42 -0.179938 10 C px 12 -0.176280 2 C px + 51 -0.150585 12 H s 23 -0.147613 5 H s + 30 0.142762 6 C s 43 -0.138252 10 C py + 46 -0.131992 10 C px 8 0.131143 1 C py + + Vector 11 Occ=2.000000D+00 E=-4.365530D-01 + MO Center= -4.1D-01, 2.9D-01, -3.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.235280 10 C pz 38 -0.169252 9 H s + 48 0.168854 10 C pz 5 0.158231 1 C pz + 39 -0.150470 9 H s 4 0.144945 1 C py + 21 0.130067 4 H s 49 0.126752 11 H s + 43 0.122125 10 C py 22 0.118061 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.875429D-01 + MO Center= -8.5D-01, -1.3D-02, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.279208 1 C pz 9 0.223495 1 C pz + 19 -0.193316 3 H s 44 -0.188051 10 C pz + 20 -0.179170 3 H s 21 0.150648 4 H s + 48 -0.151075 10 C pz 43 -0.146737 10 C py + 38 0.145506 9 H s 49 -0.143125 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.704311D-01 + MO Center= -3.2D-01, -5.7D-01, 2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210639 1 C py 23 -0.197169 5 H s + 27 -0.194677 6 C px 24 -0.184424 5 H s + 8 0.171867 1 C py 3 -0.170321 1 C px + 36 -0.143585 8 H s 5 -0.142369 1 C pz + 37 -0.142944 8 H s 42 0.141163 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.594089D-01 + MO Center= 2.0D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271458 10 C px 12 -0.237592 2 C px + 46 0.226355 10 C px 51 0.187055 12 H s + 52 0.187075 12 H s 3 0.186014 1 C px + 27 0.160329 6 C px 16 -0.148034 2 C px + 7 0.142572 1 C px 50 -0.138113 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.338555D-01 + MO Center= 3.1D-01, -1.9D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.259356 2 C py 43 -0.219635 10 C py + 17 0.179408 2 C py 44 0.176595 10 C pz + 35 0.171082 7 H s 47 -0.167384 10 C py + 3 -0.161479 1 C px 28 -0.159470 6 C py + 4 -0.157204 1 C py 34 0.153945 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.406287D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.327485 6 C pz 29 0.301460 6 C pz + 18 0.282753 2 C pz 14 0.273875 2 C pz + 32 0.186835 6 C py 28 0.176090 6 C py + 39 0.135405 9 H s 13 0.133022 2 C py + 17 0.133193 2 C py 20 0.128027 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.800486D-02 + MO Center= 5.1D-01, -3.6D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.549302 6 C pz 18 0.539300 2 C pz + 20 0.346315 3 H s 14 0.326995 2 C pz + 32 -0.324099 6 C py 17 0.294270 2 C py + 29 -0.288657 6 C pz 39 0.287232 9 H s + 22 -0.217274 4 H s 50 -0.204121 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.180548D-01 + MO Center= -2.5D-01, 6.5D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240351 1 C s 45 1.218718 10 C s + 22 -0.669987 4 H s 39 -0.663917 9 H s + 50 -0.640155 11 H s 24 -0.636828 5 H s + 30 0.637989 6 C s 52 -0.635566 12 H s + 20 -0.631208 3 H s 37 -0.529336 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.551856D-01 + MO Center= -5.2D-02, 1.4D-01, -1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.856119 12 H s 24 0.806073 5 H s + 46 -0.789270 10 C px 39 -0.659603 9 H s + 50 -0.649834 11 H s 22 -0.593626 4 H s + 37 0.544132 8 H s 8 0.496485 1 C py + 20 -0.478696 3 H s 30 -0.445955 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.690172D-01 + MO Center= 5.5D-01, -5.0D-01, 4.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.993125 7 H s 37 -0.955049 8 H s + 24 0.709763 5 H s 32 0.676060 6 C py + 8 0.616151 1 C py 52 -0.500823 12 H s + 46 0.407125 10 C px 31 0.403555 6 C px + 22 -0.400792 4 H s 50 0.401559 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.833673D-01 + MO Center= -7.3D-01, 1.0D-01, -3.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.782108 1 C s 45 -1.542003 10 C s + 22 -0.875353 4 H s 20 -0.831221 3 H s + 39 0.830435 9 H s 24 -0.729934 5 H s + 52 0.698242 12 H s 50 0.675993 11 H s + 7 -0.309670 1 C px 48 0.264556 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.908893D-01 + MO Center= -9.3D-03, -3.4D-02, -2.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.045199 6 C s 39 0.891997 9 H s + 50 -0.765064 11 H s 20 0.703459 3 H s + 37 -0.665698 8 H s 35 -0.645112 7 H s + 48 0.637709 10 C pz 22 -0.625254 4 H s + 8 0.515388 1 C py 47 0.499070 10 C py + + Vector 23 Occ=0.000000D+00 E= 1.996672D-01 + MO Center= 3.5D-01, -1.9D-01, 3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.494278 6 C s 35 -0.923434 7 H s + 45 -0.855493 10 C s 37 -0.809397 8 H s + 22 0.678267 4 H s 52 0.679120 12 H s + 9 -0.627671 1 C pz 50 0.621009 11 H s + 20 -0.587926 3 H s 6 -0.539622 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.071553D-01 + MO Center= -8.8D-01, 2.4D-01, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.095594 3 H s 50 0.982115 11 H s + 39 -0.970476 9 H s 22 -0.877603 4 H s + 9 0.869532 1 C pz 48 -0.772422 10 C pz + 47 -0.497692 10 C py 8 0.338992 1 C py + 45 -0.303392 10 C s 15 0.258250 2 C s + + Vector 25 Occ=0.000000D+00 E= 2.363485D-01 + MO Center= 2.3D-01, -1.9D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.065925 5 H s 52 -1.018550 12 H s + 35 -0.840860 7 H s 46 0.825024 10 C px + 37 0.698731 8 H s 8 0.663163 1 C py + 45 0.596827 10 C s 22 -0.587040 4 H s + 50 0.574668 11 H s 32 -0.492521 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.577671D-01 + MO Center= -2.4D-01, -2.7D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.904539 2 C s 45 -1.112204 10 C s + 6 -1.091884 1 C s 7 -0.997402 1 C px + 47 0.997672 10 C py 30 -0.752658 6 C s + 16 -0.599995 2 C px 8 -0.548201 1 C py + 48 -0.373732 10 C pz 46 0.371375 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.466159D-01 + MO Center= 2.8D-01, -1.3D-01, 9.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.804945 2 C py 16 1.388839 2 C px + 7 1.296995 1 C px 45 -1.234344 10 C s + 32 -1.226935 6 C py 6 1.149133 1 C s + 37 1.153362 8 H s 47 1.148111 10 C py + 35 -1.095162 7 H s 18 -0.764344 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.339086D-01 + MO Center= 1.1D+00, -5.8D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.939294 6 C s 16 -2.601392 2 C px + 31 -2.451070 6 C px 15 -2.319557 2 C s + 17 1.286012 2 C py 18 -1.162132 2 C pz + 32 1.146760 6 C py 33 -0.984885 6 C pz + 8 -0.857962 1 C py 46 0.827185 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.508010D-01 + MO Center= -4.1D-01, 1.0D-01, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.585785 10 C px 8 0.568792 1 C py + 4 -0.455713 1 C py 42 0.456732 10 C px + 9 -0.364259 1 C pz 23 0.365313 5 H s + 47 -0.364886 10 C py 51 0.357953 12 H s + 15 -0.320088 2 C s 27 -0.297987 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898856D-01 + MO Center= -3.6D-01, -5.7D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.067993 1 C px 3 -0.705876 1 C px + 16 0.631501 2 C px 32 -0.544325 6 C py + 46 -0.450427 10 C px 31 -0.418633 6 C px + 6 0.358504 1 C s 48 -0.339267 10 C pz + 15 -0.327974 2 C s 27 0.324381 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.058621D-01 + MO Center= 4.1D-01, -1.1D-01, 8.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.767533 10 C py 29 -0.613523 6 C pz + 9 0.571522 1 C pz 33 0.564407 6 C pz + 43 -0.408041 10 C py 14 -0.404832 2 C pz + 17 0.348015 2 C py 5 -0.281302 1 C pz + 49 -0.277670 11 H s 16 -0.257061 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.195876D-01 + MO Center= 1.9D-01, 2.8D-01, -8.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.757004 10 C py 16 0.732309 2 C px + 48 0.631685 10 C pz 8 0.600785 1 C py + 15 -0.561853 2 C s 43 0.539885 10 C py + 7 0.493676 1 C px 44 -0.483092 10 C pz + 30 -0.461814 6 C s 18 0.423926 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.671265D-01 + MO Center= -2.8D-01, 1.5D-01, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.928523 10 C pz 9 -0.724574 1 C pz + 47 0.614173 10 C py 44 -0.590668 10 C pz + 8 -0.573614 1 C py 5 0.451148 1 C pz + 19 -0.341264 3 H s 38 0.336889 9 H s + 18 -0.323506 2 C pz 21 0.313139 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.170440D-01 + MO Center= 5.8D-01, -2.3D-01, 3.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.677526 6 C pz 17 -0.604449 2 C py + 29 -0.595398 6 C pz 32 0.545813 6 C py + 16 0.541595 2 C px 30 -0.529392 6 C s + 28 -0.482352 6 C py 48 -0.458448 10 C pz + 9 -0.325753 1 C pz 14 0.325380 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.442297D-01 + MO Center= 4.0D-01, -3.8D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.883658 2 C px 17 0.673871 2 C py + 30 -0.644207 6 C s 13 -0.629130 2 C py + 47 0.610129 10 C py 8 0.545256 1 C py + 34 0.467692 7 H s 9 -0.442728 1 C pz + 48 -0.424435 10 C pz 6 0.398486 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.531266D-01 + MO Center= 9.0D-01, -4.4D-01, 4.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.654065 1 C px 36 -0.644930 8 H s + 12 -0.599845 2 C px 16 0.503287 2 C px + 17 0.496671 2 C py 31 0.464515 6 C px + 30 0.439285 6 C s 34 -0.428189 7 H s + 27 -0.393876 6 C px 46 0.325260 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.824948D-01 + MO Center= -1.3D-01, -3.7D-01, 2.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.549337 2 C pz 9 -1.006336 1 C pz + 16 0.976789 2 C px 30 -0.949686 6 C s + 45 0.760214 10 C s 46 -0.719943 10 C px + 14 -0.632069 2 C pz 17 -0.621774 2 C py + 6 0.554159 1 C s 7 -0.536551 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.315660D-01 + MO Center= -1.9D-01, -5.3D-02, -6.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.205408 1 C py 16 1.139792 2 C px + 17 -1.131488 2 C py 48 1.013766 10 C pz + 30 -0.854020 6 C s 46 -0.780230 10 C px + 9 0.743204 1 C pz 22 -0.712939 4 H s + 47 0.704270 10 C py 50 -0.685866 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.771357D-01 + MO Center= -6.6D-01, 2.2D-02, -3.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.931150 2 C px 30 -0.801146 6 C s + 18 0.663719 2 C pz 20 -0.560611 3 H s + 19 0.543583 3 H s 9 -0.529366 1 C pz + 38 0.495094 9 H s 8 0.488190 1 C py + 21 0.477284 4 H s 17 -0.455886 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.939210D-01 + MO Center= 1.9D-01, 9.7D-02, -7.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.446803 10 C px 17 -1.025898 2 C py + 16 -0.935959 2 C px 52 -0.910220 12 H s + 6 -0.792097 1 C s 9 -0.787758 1 C pz + 8 0.750533 1 C py 24 0.705915 5 H s + 37 -0.709260 8 H s 42 -0.690888 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.041438D+00 + MO Center= -6.8D-01, -2.7D-02, -2.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.829397 3 H s 18 0.704791 2 C pz + 19 -0.641482 3 H s 21 0.536590 4 H s + 39 0.533296 9 H s 22 -0.523159 4 H s + 50 -0.524574 11 H s 49 0.491234 11 H s + 37 -0.463656 8 H s 38 -0.462762 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.056580D+00 + MO Center= 7.0D-01, -4.6D-01, 4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.406467 6 C py 37 -1.258111 8 H s + 35 1.250452 7 H s 31 0.922015 6 C px + 46 -0.790282 10 C px 22 0.738544 4 H s + 28 -0.690040 6 C py 8 -0.590515 1 C py + 33 -0.565651 6 C pz 52 0.542156 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.083737D+00 + MO Center= -5.7D-01, 4.2D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.145713 9 H s 20 -0.902585 3 H s + 50 -0.803410 11 H s 22 0.751384 4 H s + 38 -0.740798 9 H s 48 0.521874 10 C pz + 19 0.514899 3 H s 49 0.505633 11 H s + 9 -0.500217 1 C pz 21 -0.445295 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088730D+00 + MO Center= -4.1D-01, -3.6D-01, 2.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.867437 5 H s 24 -0.666027 5 H s + 51 -0.602261 12 H s 32 -0.566810 6 C py + 46 0.538892 10 C px 17 -0.492616 2 C py + 31 -0.475510 6 C px 21 -0.406189 4 H s + 16 -0.403233 2 C px 7 -0.390126 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.116724D+00 + MO Center= 1.3D-01, -1.3D-01, 9.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.018307 5 H s 51 -0.767428 12 H s + 52 0.742443 12 H s 23 -0.694056 5 H s + 35 -0.620976 7 H s 30 0.548510 6 C s + 6 -0.519219 1 C s 37 -0.503573 8 H s + 31 0.463308 6 C px 16 -0.387550 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147704D+00 + MO Center= -8.3D-02, 5.2D-01, -3.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.044579 10 C py 52 -0.984379 12 H s + 17 0.722765 2 C py 16 -0.646612 2 C px + 6 -0.616387 1 C s 46 0.611906 10 C px + 31 -0.599040 6 C px 50 -0.599236 11 H s + 24 0.576175 5 H s 37 0.533283 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.165181D+00 + MO Center= 2.6D-03, -2.8D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.622380 2 C px 30 -1.595721 6 C s + 31 1.392671 6 C px 17 -1.280720 2 C py + 18 1.145528 2 C pz 45 0.870187 10 C s + 8 0.781507 1 C py 35 -0.717781 7 H s + 12 -0.635008 2 C px 15 0.625422 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.428759D+00 + MO Center= 4.9D-01, -3.3D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.328914 6 C s 26 -1.259096 6 C s + 11 -0.928892 2 C s 15 0.890882 2 C s + 16 -0.862620 2 C px 37 -0.633161 8 H s + 35 -0.598572 7 H s 45 0.562645 10 C s + 2 -0.553180 1 C s 41 -0.528835 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.519577D+00 + MO Center= 6.7D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.111752 2 C py 16 2.268807 2 C px + 32 -2.273044 6 C py 45 -1.633416 10 C s + 31 -1.464403 6 C px 18 -1.349648 2 C pz + 6 1.320951 1 C s 33 1.044046 6 C pz + 7 0.832043 1 C px 35 -0.826357 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.754910D+00 + MO Center= 4.2D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.650854 6 C s 6 -2.224999 1 C s + 16 -1.860041 2 C px 45 -1.749083 10 C s + 15 -1.643662 2 C s 26 -1.286027 6 C s + 2 0.990896 1 C s 41 0.966345 10 C s + 31 -0.836396 6 C px 32 0.740540 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.903366D+00 + MO Center= 1.5D-01, 2.7D-03, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.129267 2 C s 45 -2.961735 10 C s + 30 -2.410298 6 C s 6 -2.227554 1 C s + 11 -1.651158 2 C s 41 1.050307 10 C s + 2 0.769686 1 C s 31 0.667665 6 C px + 47 0.575384 10 C py 7 -0.545034 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.045891D+00 + MO Center= -5.8D-01, 7.6D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.289997 1 C s 45 -3.852536 10 C s + 17 2.207427 2 C py 16 1.657372 2 C px + 2 -1.556516 1 C s 41 1.436136 10 C s + 18 -0.872426 2 C pz 7 0.802354 1 C px + 32 -0.787301 6 C py 47 0.774310 10 C py + + + center of mass + -------------- + x = 0.16235479 y = -0.23182681 z = 0.11146448 + + moments of inertia (a.u.) + ------------------ + 208.077206947181 -23.512143756361 -22.184703966407 + -23.512143756361 247.338444986379 73.863793964536 + -22.184703966407 73.863793964536 339.236776536396 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.163293 -2.112401 -2.112401 4.061509 + 1 0 1 0 0.046256 3.527796 3.527796 -7.009337 + 1 0 0 1 -0.106506 -1.461405 -1.461405 2.816304 + + 2 2 0 0 -19.107359 -71.206881 -71.206881 123.306403 + 2 1 1 0 0.406442 -7.273574 -7.273574 14.953591 + 2 1 0 1 0.060755 -6.756246 -6.756246 13.573246 + 2 0 2 0 -19.466578 -59.897880 -59.897880 100.329182 + 2 0 1 1 -0.544276 23.232494 23.232494 -47.009263 + 2 0 0 2 -20.497609 -30.637297 -30.637297 40.776986 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.255364 -1.546952 0.356654 0.002619 0.002087 -0.003106 + 2 C 0.301356 -0.280234 0.271723 -0.002020 0.000703 -0.001582 + 3 H -2.909342 -2.079987 -1.547970 -0.003037 -0.001605 -0.000919 + 4 H -3.688544 -0.268573 1.139977 -0.000189 0.000048 -0.001137 + 5 H -2.183963 -3.257257 1.507438 0.001290 0.001698 -0.001319 + 6 C 2.417177 -1.302161 1.148921 -0.000520 0.001970 -0.007179 + 7 H 2.386957 -3.063864 2.174382 -0.003270 0.005408 -0.000888 + 8 H 4.212277 -0.341659 0.913744 -0.001501 0.001489 -0.002283 + 9 H -0.000440 1.453415 -3.129569 0.005102 -0.016704 0.006028 + 10 C 0.378205 2.132778 -1.204374 0.001755 0.002019 0.005568 + 11 H -1.034482 3.489170 -0.513712 0.001522 0.001966 0.007205 + 12 H 2.230801 3.038836 -1.165532 -0.001753 0.000919 -0.000388 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 2 energy= -156.368612 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 74.4 + Time prior to 1st pass: 74.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3691576683 -2.77D+02 6.87D-04 1.08D-03 74.4 + d= 0,ls=0.0,diis 2 -156.3692674697 -1.10D-04 3.80D-04 3.62D-04 74.5 + d= 0,ls=0.0,diis 3 -156.3693019680 -3.45D-05 1.65D-04 9.14D-05 74.5 + d= 0,ls=0.0,diis 4 -156.3693121847 -1.02D-05 4.82D-05 1.33D-05 74.5 + d= 0,ls=0.0,diis 5 -156.3693139429 -1.76D-06 3.60D-06 4.29D-08 74.6 + d= 0,ls=0.0,diis 6 -156.3693139478 -4.89D-09 1.64D-06 6.20D-09 74.6 + + + Total DFT energy = -156.369313947799 + One electron energy = -446.500014254839 + Coulomb energy = 194.529793426088 + Exchange-Corr. energy = -24.615315564863 + Nuclear repulsion energy = 120.216222445814 + + Numeric. integr. density = 31.999997622702 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012563D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985237 2 C s 11 0.110276 2 C s + 15 -0.096996 2 C s 30 0.034001 6 C s + 1 -0.030840 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011365D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.983869 1 C s 2 0.112454 1 C s + 6 -0.095348 1 C s 40 -0.063606 10 C s + 10 0.028993 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.010947D+01 + MO Center= 2.0D-01, 1.1D+00, -6.3D-01, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983951 10 C s 41 0.112385 10 C s + 45 -0.094602 10 C s 1 0.062174 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009780D+01 + MO Center= 1.3D+00, -6.8D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985159 6 C s 26 0.106665 6 C s + 30 -0.082156 6 C s 15 0.025912 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.090240D-01 + MO Center= 1.2D-01, -1.0D-01, 4.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332558 2 C s 45 0.247313 10 C s + 6 0.228304 1 C s 30 0.193230 6 C s + 11 0.171990 2 C s 10 -0.163133 2 C s + 26 0.111769 6 C s 40 -0.103960 10 C s + 41 0.102914 10 C s 25 -0.101158 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.921340D-01 + MO Center= -5.7D-01, -1.0D-01, -1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.510274 1 C s 45 -0.405582 10 C s + 1 -0.167007 1 C s 2 0.158046 1 C s + 40 0.132296 10 C s 41 -0.124227 10 C s + 12 -0.102787 2 C px 13 -0.101815 2 C py + 23 0.101247 5 H s 19 0.094157 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.792677D-01 + MO Center= 5.0D-01, -1.1D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414163 6 C s 45 -0.355020 10 C s + 6 -0.208953 1 C s 26 0.172693 6 C s + 25 -0.164304 6 C s 12 0.152375 2 C px + 40 0.115651 10 C s 41 -0.110620 10 C s + 13 -0.098122 2 C py 34 0.098197 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.189690D-01 + MO Center= 4.2D-01, -2.6D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468954 2 C s 30 -0.277548 6 C s + 45 -0.200422 10 C s 6 -0.187436 1 C s + 27 -0.177658 6 C px 3 0.150052 1 C px + 43 -0.144503 10 C py 11 0.137477 2 C s + 10 -0.133752 2 C s 36 -0.126666 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.535587D-01 + MO Center= 4.4D-01, -2.9D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.228305 6 C py 3 -0.165383 1 C px + 34 -0.162859 7 H s 12 0.142580 2 C px + 32 0.142870 6 C py 13 0.136779 2 C py + 35 -0.129093 7 H s 42 0.128769 10 C px + 36 0.126626 8 H s 29 -0.118869 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.453687D-01 + MO Center= 2.3D-01, -1.4D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.202467 6 C px 4 0.186382 1 C py + 42 -0.179032 10 C px 12 -0.172011 2 C px + 51 -0.150324 12 H s 23 -0.147397 5 H s + 30 0.143468 6 C s 43 -0.137791 10 C py + 8 0.132773 1 C py 46 -0.131324 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.355660D-01 + MO Center= -4.4D-01, 2.8D-01, -3.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.231074 10 C pz 5 0.170052 1 C pz + 48 0.166594 10 C pz 38 -0.164604 9 H s + 39 -0.147558 9 H s 4 0.140209 1 C py + 21 0.130148 4 H s 49 0.128379 11 H s + 43 0.125938 10 C py 9 0.124874 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.863362D-01 + MO Center= -8.3D-01, 3.3D-02, -3.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.273825 1 C pz 9 0.219703 1 C pz + 44 -0.195052 10 C pz 19 -0.189703 3 H s + 20 -0.176000 3 H s 48 -0.156866 10 C pz + 21 0.150590 4 H s 38 0.147529 9 H s + 43 -0.147791 10 C py 49 -0.147582 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.704330D-01 + MO Center= -3.2D-01, -5.7D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.212056 1 C py 23 -0.198660 5 H s + 27 -0.189551 6 C px 24 -0.186081 5 H s + 8 0.173044 1 C py 3 -0.166732 1 C px + 5 -0.144661 1 C pz 42 0.145379 10 C px + 36 -0.142525 8 H s 37 -0.141251 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.606894D-01 + MO Center= 1.9D-01, 4.9D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.267382 10 C px 12 -0.242082 2 C px + 46 0.223311 10 C px 3 0.192225 1 C px + 51 0.185304 12 H s 52 0.184322 12 H s + 27 0.165807 6 C px 16 -0.151963 2 C px + 7 0.146635 1 C px 50 -0.131891 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.348909D-01 + MO Center= 3.2D-01, -2.0D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.258902 2 C py 43 -0.222587 10 C py + 17 0.178007 2 C py 35 0.173440 7 H s + 44 0.173591 10 C pz 47 -0.169102 10 C py + 28 -0.163210 6 C py 3 -0.158008 1 C px + 4 -0.156304 1 C py 34 0.156164 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407390D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.326646 6 C pz 29 0.300755 6 C pz + 18 0.279992 2 C pz 14 0.271990 2 C pz + 32 0.187342 6 C py 28 0.176276 6 C py + 39 0.136866 9 H s 13 0.135176 2 C py + 17 0.135443 2 C py 20 0.128310 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.812545D-02 + MO Center= 5.0D-01, -3.6D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.548960 6 C pz 18 0.536833 2 C pz + 20 0.342504 3 H s 14 0.325571 2 C pz + 32 -0.325108 6 C py 17 0.295765 2 C py + 29 -0.288937 6 C pz 39 0.284999 9 H s + 22 -0.226888 4 H s 50 -0.212133 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.184903D-01 + MO Center= -2.5D-01, 4.6D-02, -1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.248651 1 C s 45 1.213644 10 C s + 22 -0.669579 4 H s 39 -0.656593 9 H s + 24 -0.650546 5 H s 30 0.643294 6 C s + 52 -0.641753 12 H s 20 -0.631447 3 H s + 50 -0.633029 11 H s 37 -0.531445 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.559112D-01 + MO Center= -1.1D-01, 9.1D-02, -9.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.847537 12 H s 24 0.808022 5 H s + 46 -0.783006 10 C px 39 -0.652614 9 H s + 22 -0.629987 4 H s 50 -0.626684 11 H s + 20 -0.522606 3 H s 37 0.522212 8 H s + 8 0.512998 1 C py 30 -0.441037 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.693815D-01 + MO Center= 5.9D-01, -4.6D-01, 4.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.990970 8 H s 35 0.961879 7 H s + 24 0.698430 5 H s 32 0.671297 6 C py + 8 0.607971 1 C py 52 -0.518656 12 H s + 31 0.423681 6 C px 46 0.424638 10 C px + 50 0.401212 11 H s 22 -0.388108 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.838127D-01 + MO Center= -7.1D-01, 1.1D-01, -3.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.773320 1 C s 45 -1.564497 10 C s + 39 0.868792 9 H s 22 -0.853926 4 H s + 20 -0.809700 3 H s 24 -0.749015 5 H s + 52 0.696588 12 H s 50 0.673083 11 H s + 7 -0.295649 1 C px 48 0.290629 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.919661D-01 + MO Center= 1.8D-02, -3.5D-02, -2.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.075179 6 C s 39 0.878624 9 H s + 50 -0.789561 11 H s 20 0.688315 3 H s + 35 -0.683787 7 H s 37 -0.652262 8 H s + 48 0.648558 10 C pz 22 -0.579207 4 H s + 6 -0.509571 1 C s 8 0.492666 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.997052D-01 + MO Center= 3.4D-01, -1.6D-01, 3.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.478932 6 C s 35 -0.925180 7 H s + 45 -0.852871 10 C s 37 -0.792645 8 H s + 52 0.676075 12 H s 22 0.669619 4 H s + 50 0.653797 11 H s 9 -0.617634 1 C pz + 20 -0.576729 3 H s 6 -0.538054 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.063309D-01 + MO Center= -9.3D-01, 2.1D-01, -4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.103252 3 H s 50 0.973028 11 H s + 22 -0.925479 4 H s 39 -0.924378 9 H s + 9 0.880333 1 C pz 48 -0.744334 10 C pz + 47 -0.478914 10 C py 8 0.372333 1 C py + 45 -0.301211 10 C s 7 -0.251309 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.374020D-01 + MO Center= 2.6D-01, -1.8D-01, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.053425 5 H s 52 -1.040246 12 H s + 35 -0.842216 7 H s 46 0.840816 10 C px + 37 0.722107 8 H s 8 0.643066 1 C py + 45 0.575864 10 C s 50 0.571216 11 H s + 22 -0.562820 4 H s 32 -0.506347 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.594374D-01 + MO Center= -2.3D-01, -1.3D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.943419 2 C s 45 -1.143535 10 C s + 6 -1.078764 1 C s 47 1.007342 10 C py + 7 -0.991550 1 C px 30 -0.768055 6 C s + 16 -0.590722 2 C px 8 -0.561873 1 C py + 48 -0.393317 10 C pz 46 0.367179 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.484100D-01 + MO Center= 2.6D-01, -1.3D-01, 9.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.827356 2 C py 16 1.412698 2 C px + 7 1.326308 1 C px 45 -1.240512 10 C s + 32 -1.227584 6 C py 6 1.171437 1 C s + 47 1.156912 10 C py 37 1.148391 8 H s + 35 -1.091564 7 H s 18 -0.770522 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.349539D-01 + MO Center= 1.1D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.948575 6 C s 16 -2.612525 2 C px + 31 -2.460780 6 C px 15 -2.309340 2 C s + 17 1.282694 2 C py 18 -1.187137 2 C pz + 32 1.129324 6 C py 33 -1.006186 6 C pz + 8 -0.863484 1 C py 46 0.840415 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.511728D-01 + MO Center= -4.0D-01, 9.5D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.585254 10 C px 8 0.563359 1 C py + 4 -0.455258 1 C py 42 0.450440 10 C px + 23 0.367680 5 H s 47 -0.367750 10 C py + 9 -0.360405 1 C pz 51 0.359829 12 H s + 15 -0.322283 2 C s 27 -0.298494 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.904339D-01 + MO Center= -3.4D-01, -5.5D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.062079 1 C px 3 -0.703673 1 C px + 16 0.604303 2 C px 32 -0.539874 6 C py + 46 -0.458725 10 C px 31 -0.427067 6 C px + 6 0.346267 1 C s 15 -0.334930 2 C s + 48 -0.335301 10 C pz 27 0.318621 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.048718D-01 + MO Center= 4.1D-01, -1.6D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.693389 10 C py 29 -0.611168 6 C pz + 9 0.564233 1 C pz 33 0.561260 6 C pz + 14 -0.422886 2 C pz 43 -0.365323 10 C py + 17 0.296135 2 C py 5 -0.281616 1 C pz + 49 -0.273381 11 H s 19 0.256404 3 H s + + Vector 32 Occ=0.000000D+00 E= 7.207260D-01 + MO Center= 2.1D-01, 3.4D-01, -1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.809350 10 C py 16 0.757445 2 C px + 48 0.613485 10 C pz 8 0.585608 1 C py + 43 0.571570 10 C py 15 -0.556342 2 C s + 7 0.504702 1 C px 30 -0.485652 6 C s + 44 -0.476009 10 C pz 18 0.431596 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.665759D-01 + MO Center= -3.0D-01, 1.5D-01, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.923904 10 C pz 9 -0.740493 1 C pz + 47 0.594618 10 C py 44 -0.586432 10 C pz + 8 -0.565264 1 C py 5 0.457662 1 C pz + 19 -0.342913 3 H s 38 0.330261 9 H s + 21 0.317915 4 H s 4 0.309967 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.179032D-01 + MO Center= 6.1D-01, -2.4D-01, 3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.711945 6 C pz 29 -0.619346 6 C pz + 17 -0.587927 2 C py 32 0.538521 6 C py + 16 0.475196 2 C px 28 -0.471810 6 C py + 30 -0.461111 6 C s 48 -0.429705 10 C pz + 14 0.341206 2 C pz 9 -0.286258 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.463569D-01 + MO Center= 4.5D-01, -8.9D-02, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.894742 2 C px 30 -0.708013 6 C s + 17 0.605268 2 C py 13 -0.598917 2 C py + 47 0.599491 10 C py 8 0.580249 1 C py + 34 0.492978 7 H s 9 -0.439063 1 C pz + 48 -0.433445 10 C pz 6 0.395114 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.532290D-01 + MO Center= 8.3D-01, -4.0D-01, 4.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.691203 1 C px 36 -0.633622 8 H s + 12 -0.603421 2 C px 17 0.567640 2 C py + 16 0.529643 2 C px 31 0.437355 6 C px + 30 0.433449 6 C s 34 -0.401661 7 H s + 27 -0.379675 6 C px 46 0.324643 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.857495D-01 + MO Center= -1.4D-01, -3.4D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.545844 2 C pz 16 1.103353 2 C px + 30 -1.050710 6 C s 9 -1.018516 1 C pz + 45 0.800768 10 C s 46 -0.793913 10 C px + 17 -0.690820 2 C py 14 -0.606069 2 C pz + 6 0.587860 1 C s 7 -0.561720 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.305338D-01 + MO Center= -2.0D-01, -7.8D-02, -5.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.196501 1 C py 17 -1.138046 2 C py + 16 1.081397 2 C px 48 1.022817 10 C pz + 9 0.793169 1 C pz 30 -0.794235 6 C s + 46 -0.734754 10 C px 22 -0.710806 4 H s + 47 0.691031 10 C py 50 -0.662406 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.777884D-01 + MO Center= -6.4D-01, 6.4D-02, -3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.974281 2 C px 30 -0.786501 6 C s + 18 0.597104 2 C pz 19 0.543137 3 H s + 20 -0.519190 3 H s 46 -0.514895 10 C px + 38 0.510249 9 H s 21 0.483565 4 H s + 49 0.450649 11 H s 9 -0.446452 1 C pz + + Vector 40 Occ=0.000000D+00 E= 9.951329D-01 + MO Center= 1.6D-01, 5.3D-02, -6.1D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.439425 10 C px 17 -1.044470 2 C py + 16 -0.904281 2 C px 52 -0.900015 12 H s + 9 -0.803202 1 C pz 6 -0.786611 1 C s + 8 0.770753 1 C py 24 0.728934 5 H s + 37 -0.723717 8 H s 45 0.688644 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.041177D+00 + MO Center= -7.3D-01, 3.3D-03, -3.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.819509 3 H s 18 0.705180 2 C pz + 19 -0.642126 3 H s 22 -0.564166 4 H s + 21 0.552022 4 H s 39 0.554118 9 H s + 50 -0.536109 11 H s 49 0.499200 11 H s + 38 -0.473786 9 H s 5 -0.433623 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.056594D+00 + MO Center= 7.8D-01, -4.8D-01, 5.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.437498 6 C py 37 -1.287188 8 H s + 35 1.279447 7 H s 31 0.953358 6 C px + 46 -0.784821 10 C px 28 -0.701562 6 C py + 22 0.691118 4 H s 33 -0.589346 6 C pz + 8 -0.577064 1 C py 52 0.529883 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.082284D+00 + MO Center= -6.9D-01, 4.4D-01, -7.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.127951 9 H s 20 -0.908029 3 H s + 50 -0.861859 11 H s 22 0.805754 4 H s + 38 -0.716333 9 H s 49 0.554881 11 H s + 48 0.550322 10 C pz 9 -0.539617 1 C pz + 19 0.507219 3 H s 21 -0.493470 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.090100D+00 + MO Center= -3.9D-01, -4.9D-01, 2.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.906275 5 H s 24 -0.713742 5 H s + 51 -0.600180 12 H s 17 -0.567971 2 C py + 32 -0.548841 6 C py 46 0.532357 10 C px + 31 -0.456712 6 C px 7 -0.433729 1 C px + 16 -0.366117 2 C px 45 0.363112 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.117124D+00 + MO Center= 2.8D-01, 7.3D-03, 3.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.958670 5 H s 51 -0.822378 12 H s + 52 0.824717 12 H s 23 -0.647049 5 H s + 35 -0.630372 7 H s 37 -0.530680 8 H s + 30 0.508344 6 C s 6 -0.496912 1 C s + 31 0.482418 6 C px 32 -0.412816 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.149619D+00 + MO Center= -2.6D-01, 5.1D-01, -4.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.998255 10 C py 52 -0.967674 12 H s + 46 0.648597 10 C px 24 0.634829 5 H s + 6 -0.623996 1 C s 8 0.596266 1 C py + 17 0.596576 2 C py 50 -0.587906 11 H s + 49 0.534760 11 H s 38 0.530780 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.166465D+00 + MO Center= 8.4D-02, -2.9D-01, 2.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.688461 2 C px 30 -1.639046 6 C s + 31 1.450089 6 C px 17 -1.335963 2 C py + 18 1.214071 2 C pz 45 0.840334 10 C s + 8 0.737096 1 C py 35 -0.740367 7 H s + 37 -0.665504 8 H s 12 -0.648964 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.427301D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.312381 6 C s 26 -1.252804 6 C s + 11 -0.931161 2 C s 15 0.905678 2 C s + 16 -0.862807 2 C px 37 -0.634082 8 H s + 35 -0.597285 7 H s 45 0.581064 10 C s + 2 -0.553742 1 C s 41 -0.535508 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.523452D+00 + MO Center= 6.7D-01, -4.4D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.133277 2 C py 16 2.299239 2 C px + 32 -2.274761 6 C py 45 -1.642960 10 C s + 31 -1.481042 6 C px 18 -1.358500 2 C pz + 6 1.331963 1 C s 33 1.042103 6 C pz + 7 0.848978 1 C px 35 -0.825192 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.755275D+00 + MO Center= 4.3D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.711156 6 C s 6 -2.217052 1 C s + 16 -1.894952 2 C px 45 -1.740796 10 C s + 15 -1.688994 2 C s 26 -1.295581 6 C s + 2 0.981852 1 C s 41 0.959015 10 C s + 31 -0.858022 6 C px 32 0.728400 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.905466D+00 + MO Center= 1.3D-01, -1.3D-02, 3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.133300 2 C s 45 -2.943210 10 C s + 30 -2.383985 6 C s 6 -2.309492 1 C s + 11 -1.646804 2 C s 41 1.044947 10 C s + 2 0.792595 1 C s 31 0.677936 6 C px + 47 0.566983 10 C py 7 -0.560755 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.046638D+00 + MO Center= -5.7D-01, 8.6D-02, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.284438 1 C s 45 -3.916322 10 C s + 17 2.244063 2 C py 16 1.660866 2 C px + 2 -1.547701 1 C s 41 1.443629 10 C s + 18 -0.903316 2 C pz 32 -0.804446 6 C py + 7 0.797512 1 C px 47 0.784108 10 C py + + + center of mass + -------------- + x = 0.16246270 y = -0.23100575 z = 0.10944728 + + moments of inertia (a.u.) + ------------------ + 207.674064844716 -23.847631105412 -22.430400302605 + -23.847631105412 247.042460915782 73.865198038388 + -22.430400302605 73.865198038388 338.105630898381 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.167434 -2.101566 -2.101566 4.035698 + 1 0 1 0 0.047552 3.510603 3.510603 -6.973655 + 1 0 0 1 -0.104530 -1.432729 -1.432729 2.760929 + + 2 2 0 0 -19.070118 -71.052958 -71.052958 123.035797 + 2 1 1 0 0.423458 -7.368811 -7.368811 15.161079 + 2 1 0 1 0.077645 -6.832362 -6.832362 13.742370 + 2 0 2 0 -19.473737 -59.717708 -59.717708 99.961679 + 2 0 1 1 -0.569871 23.247484 23.247484 -47.064839 + 2 0 0 2 -20.493497 -30.709518 -30.709518 40.925538 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.249474 -1.546568 0.354228 0.005214 0.003265 -0.003537 + 2 C 0.300956 -0.284279 0.259791 -0.002983 0.000028 -0.001235 + 3 H -2.927846 -2.071028 -1.543132 -0.003408 -0.001707 -0.000261 + 4 H -3.679871 -0.275474 1.156328 -0.000490 -0.000286 -0.001100 + 5 H -2.182246 -3.264579 1.494768 0.000672 0.001544 -0.001378 + 6 C 2.413983 -1.292056 1.154526 -0.000812 0.003684 -0.007151 + 7 H 2.375622 -3.053554 2.177772 -0.003650 0.005709 -0.001508 + 8 H 4.210358 -0.336427 0.924318 -0.001784 0.001042 -0.002159 + 9 H -0.053971 1.494431 -3.136277 0.003339 -0.014872 0.004822 + 10 C 0.381295 2.128025 -1.205243 0.004778 0.001243 0.008795 + 11 H -1.022875 3.480638 -0.502852 0.001724 0.000115 0.005166 + 12 H 2.235967 3.021605 -1.189809 -0.002600 0.000234 -0.000453 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 3 energy= -156.369314 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 74.9 + Time prior to 1st pass: 74.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3696646168 -2.77D+02 8.13D-04 1.53D-03 74.9 + d= 0,ls=0.0,diis 2 -156.3698052552 -1.41D-04 4.68D-04 5.90D-04 75.0 + d= 0,ls=0.0,diis 3 -156.3698650851 -5.98D-05 1.95D-04 1.21D-04 75.0 + d= 0,ls=0.0,diis 4 -156.3698781457 -1.31D-05 6.03D-05 2.14D-05 75.0 + d= 0,ls=0.0,diis 5 -156.3698809541 -2.81D-06 3.99D-06 5.06D-08 75.1 + d= 0,ls=0.0,diis 6 -156.3698809599 -5.73D-09 1.84D-06 7.73D-09 75.1 + + + Total DFT energy = -156.369880959858 + One electron energy = -446.629150849403 + Coulomb energy = 194.594899253135 + Exchange-Corr. energy = -24.618123602912 + Nuclear repulsion energy = 120.282494239322 + + Numeric. integr. density = 31.999993706779 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012541D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985213 2 C s 11 0.110268 2 C s + 15 -0.097131 2 C s 30 0.034084 6 C s + 1 -0.031241 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011349D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.984017 1 C s 2 0.112457 1 C s + 6 -0.095375 1 C s 40 -0.060969 10 C s + 10 0.029443 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.010915D+01 + MO Center= 2.0D-01, 1.1D+00, -6.4D-01, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.984106 10 C s 41 0.112425 10 C s + 45 -0.094841 10 C s 1 0.059518 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009772D+01 + MO Center= 1.3D+00, -6.8D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985152 6 C s 26 0.106673 6 C s + 30 -0.082252 6 C s 15 0.025945 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.093608D-01 + MO Center= 1.2D-01, -1.0D-01, 4.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332487 2 C s 45 0.246669 10 C s + 6 0.229007 1 C s 30 0.192957 6 C s + 11 0.172360 2 C s 10 -0.163298 2 C s + 26 0.111814 6 C s 40 -0.103811 10 C s + 41 0.102837 10 C s 25 -0.101203 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.923845D-01 + MO Center= -5.7D-01, -9.4D-02, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507787 1 C s 45 -0.408457 10 C s + 1 -0.166348 1 C s 2 0.157506 1 C s + 40 0.133295 10 C s 41 -0.125240 10 C s + 13 -0.102907 2 C py 12 -0.101989 2 C px + 23 0.100824 5 H s 19 0.093783 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.795087D-01 + MO Center= 5.0D-01, -1.1D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414239 6 C s 45 -0.352316 10 C s + 6 -0.212985 1 C s 26 0.172741 6 C s + 25 -0.164331 6 C s 12 0.153163 2 C px + 40 0.114756 10 C s 41 -0.109759 10 C s + 34 0.098131 7 H s 13 -0.097001 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.195092D-01 + MO Center= 4.1D-01, -2.6D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467854 2 C s 30 -0.277549 6 C s + 45 -0.199849 10 C s 6 -0.187491 1 C s + 27 -0.177000 6 C px 3 0.150494 1 C px + 43 -0.144514 10 C py 11 0.137567 2 C s + 10 -0.133645 2 C s 36 -0.126946 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.541817D-01 + MO Center= 4.4D-01, -2.9D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.229139 6 C py 3 -0.166682 1 C px + 34 -0.163730 7 H s 12 0.144823 2 C px + 32 0.143358 6 C py 13 0.138259 2 C py + 42 0.132571 10 C px 35 -0.129277 7 H s + 36 0.124097 8 H s 29 -0.118555 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.456863D-01 + MO Center= 2.4D-01, -1.4D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.205844 6 C px 4 0.187205 1 C py + 42 -0.178903 10 C px 12 -0.170322 2 C px + 51 -0.150103 12 H s 23 -0.146883 5 H s + 30 0.143310 6 C s 43 -0.136748 10 C py + 8 0.133536 1 C py 46 -0.131216 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.347387D-01 + MO Center= -4.6D-01, 2.6D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.227888 10 C pz 5 0.178557 1 C pz + 48 0.164876 10 C pz 38 -0.160192 9 H s + 39 -0.144524 9 H s 4 0.137212 1 C py + 9 0.131347 1 C pz 21 0.130817 4 H s + 49 0.129646 11 H s 14 0.127256 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.854559D-01 + MO Center= -8.1D-01, 7.2D-02, -3.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.269077 1 C pz 9 0.216248 1 C pz + 44 -0.201181 10 C pz 19 -0.186300 3 H s + 20 -0.172868 3 H s 48 -0.161964 10 C pz + 21 0.151269 4 H s 49 -0.151300 11 H s + 38 0.148775 9 H s 43 -0.147913 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.703167D-01 + MO Center= -3.2D-01, -5.7D-01, 2.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.213556 1 C py 23 -0.200117 5 H s + 24 -0.187816 5 H s 27 -0.183824 6 C px + 8 0.174161 1 C py 3 -0.161877 1 C px + 42 0.150698 10 C px 5 -0.146842 1 C pz + 36 -0.140877 8 H s 37 -0.139024 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.615808D-01 + MO Center= 1.9D-01, 4.6D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.263177 10 C px 12 0.245222 2 C px + 46 -0.220221 10 C px 3 -0.197162 1 C px + 51 -0.182619 12 H s 52 -0.180862 12 H s + 27 -0.170728 6 C px 16 0.154723 2 C px + 7 -0.150013 1 C px 50 0.126719 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.356644D-01 + MO Center= 3.3D-01, -2.0D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.257703 2 C py 43 -0.225049 10 C py + 17 0.176456 2 C py 35 0.174755 7 H s + 47 -0.170721 10 C py 44 0.169527 10 C pz + 28 -0.165500 6 C py 3 -0.157069 1 C px + 34 0.157544 7 H s 4 -0.155423 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.408472D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325602 6 C pz 29 0.299868 6 C pz + 18 0.277471 2 C pz 14 0.270529 2 C pz + 32 0.188091 6 C py 28 0.176655 6 C py + 13 0.137057 2 C py 17 0.137638 2 C py + 39 0.137440 9 H s 20 0.128360 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.820627D-02 + MO Center= 5.0D-01, -3.5D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.548331 6 C pz 18 0.535370 2 C pz + 20 0.335978 3 H s 32 -0.326137 6 C py + 14 0.324462 2 C pz 17 0.296868 2 C py + 29 -0.289168 6 C pz 39 0.281097 9 H s + 22 -0.236231 4 H s 50 -0.221153 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.188152D-01 + MO Center= -2.5D-01, 3.4D-02, -1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253118 1 C s 45 1.212561 10 C s + 22 -0.666659 4 H s 24 -0.660588 5 H s + 39 -0.652645 9 H s 30 0.646496 6 C s + 52 -0.646634 12 H s 20 -0.632464 3 H s + 50 -0.628681 11 H s 37 -0.531160 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.563545D-01 + MO Center= -1.5D-01, 5.2D-02, -9.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.839546 12 H s 24 0.812033 5 H s + 46 -0.779045 10 C px 22 -0.650921 4 H s + 39 -0.646316 9 H s 50 -0.611021 11 H s + 20 -0.556367 3 H s 8 0.526163 1 C py + 37 0.500742 8 H s 35 0.441210 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.695288D-01 + MO Center= 6.2D-01, -4.2D-01, 3.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -1.015233 8 H s 35 0.937697 7 H s + 24 0.682123 5 H s 32 0.665453 6 C py + 8 0.597844 1 C py 52 -0.532555 12 H s + 31 0.439335 6 C px 46 0.439474 10 C px + 45 -0.410070 10 C s 50 0.401287 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.840400D-01 + MO Center= -7.0D-01, 1.1D-01, -3.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.764937 1 C s 45 -1.577406 10 C s + 39 0.881404 9 H s 22 -0.835654 4 H s + 20 -0.795826 3 H s 24 -0.766430 5 H s + 52 0.699742 12 H s 50 0.678095 11 H s + 48 0.298332 10 C pz 7 -0.287789 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.929911D-01 + MO Center= 4.5D-02, -2.9D-02, -2.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.102319 6 C s 39 0.875521 9 H s + 50 -0.802787 11 H s 35 -0.712346 7 H s + 20 0.668460 3 H s 48 0.661325 10 C pz + 37 -0.644703 8 H s 22 -0.547418 4 H s + 6 -0.536201 1 C s 47 0.489335 10 C py + + Vector 23 Occ=0.000000D+00 E= 1.995017D-01 + MO Center= 3.4D-01, -1.2D-01, 2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.466036 6 C s 35 -0.923281 7 H s + 45 -0.846377 10 C s 37 -0.784572 8 H s + 50 0.689561 11 H s 52 0.671224 12 H s + 22 0.654451 4 H s 9 -0.600296 1 C pz + 20 -0.552795 3 H s 6 -0.541260 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.056504D-01 + MO Center= -9.8D-01, 1.7D-01, -4.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.117617 3 H s 22 -0.969353 4 H s + 50 0.951051 11 H s 9 0.896250 1 C pz + 39 -0.887054 9 H s 48 -0.719101 10 C pz + 47 -0.455995 10 C py 8 0.402537 1 C py + 45 -0.279272 10 C s 7 -0.249744 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.380478D-01 + MO Center= 2.9D-01, -1.7D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.054037 12 H s 24 1.046160 5 H s + 46 0.851735 10 C px 35 -0.841451 7 H s + 37 0.738739 8 H s 8 0.627563 1 C py + 50 0.564519 11 H s 45 0.554705 10 C s + 22 -0.542469 4 H s 32 -0.515666 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.603261D-01 + MO Center= -2.2D-01, -6.2D-04, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.968361 2 C s 45 -1.165484 10 C s + 6 -1.068261 1 C s 47 1.013743 10 C py + 7 -0.983655 1 C px 30 -0.776863 6 C s + 16 -0.584288 2 C px 8 -0.573759 1 C py + 48 -0.409316 10 C pz 46 0.359424 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.496278D-01 + MO Center= 2.5D-01, -1.3D-01, 9.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.845163 2 C py 16 1.425039 2 C px + 7 1.347629 1 C px 45 -1.244554 10 C s + 32 -1.225322 6 C py 6 1.187528 1 C s + 47 1.163453 10 C py 37 1.142734 8 H s + 35 -1.090314 7 H s 18 -0.776001 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.359419D-01 + MO Center= 1.1D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.952670 6 C s 16 -2.617801 2 C px + 31 -2.465748 6 C px 15 -2.304415 2 C s + 17 1.279341 2 C py 18 -1.207899 2 C pz + 32 1.116733 6 C py 33 -1.030293 6 C pz + 8 -0.866312 1 C py 46 0.849261 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.513464D-01 + MO Center= -4.0D-01, 9.2D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.586710 10 C px 8 0.561425 1 C py + 4 -0.455809 1 C py 42 0.447131 10 C px + 23 0.369041 5 H s 47 -0.367480 10 C py + 51 0.361260 12 H s 9 -0.357082 1 C pz + 15 -0.324259 2 C s 27 -0.297145 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.909703D-01 + MO Center= -3.2D-01, -5.3D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.054084 1 C px 3 -0.698875 1 C px + 16 0.575197 2 C px 32 -0.538060 6 C py + 46 -0.462402 10 C px 31 -0.435571 6 C px + 6 0.333465 1 C s 15 -0.331667 2 C s + 48 -0.333058 10 C pz 27 0.312590 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.040820D-01 + MO Center= 4.0D-01, -1.9D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.634629 10 C py 29 -0.605848 6 C pz + 9 0.557356 1 C pz 33 0.554590 6 C pz + 14 -0.433538 2 C pz 43 -0.333006 10 C py + 48 0.296085 10 C pz 5 -0.281387 1 C pz + 49 -0.268041 11 H s 13 -0.255314 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.212684D-01 + MO Center= 2.1D-01, 3.5D-01, -1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.839262 10 C py 16 0.776805 2 C px + 48 0.596498 10 C pz 43 0.589767 10 C py + 8 0.575001 1 C py 15 -0.553298 2 C s + 7 0.520353 1 C px 30 -0.501215 6 C s + 44 -0.465467 10 C pz 18 0.434898 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.664578D-01 + MO Center= -3.1D-01, 1.4D-01, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.920524 10 C pz 9 -0.757006 1 C pz + 44 -0.581089 10 C pz 47 0.579624 10 C py + 8 -0.557193 1 C py 5 0.464268 1 C pz + 19 -0.343163 3 H s 38 0.324585 9 H s + 21 0.322393 4 H s 4 0.307709 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.185834D-01 + MO Center= 6.4D-01, -2.6D-01, 3.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.741839 6 C pz 29 -0.640357 6 C pz + 17 -0.562204 2 C py 32 0.529929 6 C py + 28 -0.461385 6 C py 16 0.407994 2 C px + 48 -0.402262 10 C pz 30 -0.387508 6 C s + 14 0.357734 2 C pz 13 0.293891 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.479563D-01 + MO Center= 4.9D-01, -1.4D-01, 1.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.888450 2 C px 30 -0.748781 6 C s + 8 0.599847 1 C py 47 0.590969 10 C py + 13 -0.571162 2 C py 17 0.550759 2 C py + 34 0.515158 7 H s 48 -0.436103 10 C pz + 9 -0.429797 1 C pz 6 0.386888 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.531007D-01 + MO Center= 7.6D-01, -3.7D-01, 3.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.722227 1 C px 17 0.626036 2 C py + 36 -0.620923 8 H s 12 -0.603782 2 C px + 16 0.552414 2 C px 30 0.424214 6 C s + 31 0.418055 6 C px 34 -0.375463 7 H s + 27 -0.367401 6 C px 47 0.354084 10 C py + + Vector 37 Occ=0.000000D+00 E= 8.883306D-01 + MO Center= -1.4D-01, -3.1D-01, 1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.522647 2 C pz 16 1.231202 2 C px + 30 -1.146664 6 C s 9 -1.013678 1 C pz + 46 -0.865358 10 C px 45 0.834276 10 C s + 17 -0.759910 2 C py 6 0.620955 1 C s + 7 -0.583435 1 C px 14 -0.572325 2 C pz + + Vector 38 Occ=0.000000D+00 E= 9.297195D-01 + MO Center= -2.0D-01, -9.2D-02, -5.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.171035 1 C py 17 -1.120919 2 C py + 48 1.039102 10 C pz 16 1.004935 2 C px + 9 0.854570 1 C pz 30 -0.715196 6 C s + 22 -0.702146 4 H s 47 0.688388 10 C py + 46 -0.683638 10 C px 18 -0.680139 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.779462D-01 + MO Center= -6.3D-01, 1.0D-01, -3.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.002933 2 C px 30 -0.772038 6 C s + 46 -0.562542 10 C px 18 0.538810 2 C pz + 19 0.537998 3 H s 38 0.518693 9 H s + 21 0.487164 4 H s 20 -0.479311 3 H s + 49 0.455393 11 H s 50 -0.407508 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.959606D-01 + MO Center= 1.4D-01, 1.6D-02, -4.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.426006 10 C px 17 -1.059396 2 C py + 52 -0.887569 12 H s 16 -0.866914 2 C px + 9 -0.805379 1 C pz 8 0.793794 1 C py + 6 -0.776075 1 C s 24 0.747468 5 H s + 37 -0.731457 8 H s 45 0.699843 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.041077D+00 + MO Center= -7.7D-01, 3.3D-02, -3.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.805643 3 H s 18 0.703865 2 C pz + 19 -0.639382 3 H s 22 -0.592406 4 H s + 39 0.570674 9 H s 21 0.561254 4 H s + 50 -0.549897 11 H s 49 0.506931 11 H s + 38 -0.484810 9 H s 5 -0.424868 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.056517D+00 + MO Center= 8.4D-01, -4.9D-01, 5.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.459932 6 C py 37 -1.307832 8 H s + 35 1.301089 7 H s 31 0.976823 6 C px + 46 -0.774448 10 C px 28 -0.709904 6 C py + 22 0.644782 4 H s 33 -0.605474 6 C pz + 8 -0.562925 1 C py 52 0.517688 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.080925D+00 + MO Center= -7.6D-01, 4.5D-01, -6.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.108467 9 H s 20 -0.915294 3 H s + 50 -0.895076 11 H s 22 0.837865 4 H s + 38 -0.695485 9 H s 49 0.574274 11 H s + 48 0.567896 10 C pz 9 -0.555684 1 C pz + 21 -0.515684 4 H s 19 0.512483 3 H s + + Vector 44 Occ=0.000000D+00 E= 1.090879D+00 + MO Center= -3.9D-01, -5.5D-01, 2.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.923967 5 H s 24 -0.736410 5 H s + 17 -0.606547 2 C py 51 -0.588803 12 H s + 32 -0.546385 6 C py 46 0.524874 10 C px + 7 -0.454964 1 C px 31 -0.449784 6 C px + 45 0.382181 10 C s 16 -0.332644 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.117099D+00 + MO Center= 3.8D-01, 9.5D-02, -1.6D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.916535 5 H s 52 0.882393 12 H s + 51 -0.855211 12 H s 35 -0.633618 7 H s + 23 -0.619703 5 H s 37 -0.548861 8 H s + 31 0.496400 6 C px 30 0.479313 6 C s + 6 -0.473744 1 C s 32 -0.431189 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.150537D+00 + MO Center= -3.9D-01, 4.8D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.946116 10 C py 52 -0.947865 12 H s + 24 0.678505 5 H s 8 0.665628 1 C py + 46 0.667117 10 C px 6 -0.618513 1 C s + 50 -0.566483 11 H s 38 0.532445 9 H s + 49 0.534733 11 H s 39 -0.497384 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.167605D+00 + MO Center= 1.5D-01, -2.9D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.733786 2 C px 30 -1.668191 6 C s + 31 1.486837 6 C px 17 -1.371634 2 C py + 18 1.263174 2 C pz 45 0.807547 10 C s + 35 -0.752629 7 H s 8 0.695240 1 C py + 37 -0.698303 8 H s 12 -0.658213 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.426077D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.298900 6 C s 26 -1.248367 6 C s + 11 -0.933018 2 C s 15 0.917532 2 C s + 16 -0.857518 2 C px 37 -0.633817 8 H s + 35 -0.598016 7 H s 45 0.589866 10 C s + 2 -0.553660 1 C s 41 -0.540112 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.526080D+00 + MO Center= 6.7D-01, -4.3D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.150934 2 C py 16 2.317467 2 C px + 32 -2.271900 6 C py 45 -1.639807 10 C s + 31 -1.495835 6 C px 18 -1.365196 2 C pz + 6 1.343639 1 C s 33 1.036951 6 C pz + 7 0.863304 1 C px 35 -0.820013 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.755135D+00 + MO Center= 4.4D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.755461 6 C s 6 -2.198125 1 C s + 16 -1.907279 2 C px 45 -1.744328 10 C s + 15 -1.723456 2 C s 26 -1.303375 6 C s + 2 0.974586 1 C s 41 0.953250 10 C s + 31 -0.880349 6 C px 32 0.706243 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907241D+00 + MO Center= 1.1D-01, -2.9D-02, 3.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.131592 2 C s 45 -2.915837 10 C s + 6 -2.384825 1 C s 30 -2.360584 6 C s + 11 -1.643051 2 C s 41 1.036412 10 C s + 2 0.815982 1 C s 31 0.683144 6 C px + 7 -0.574175 1 C px 47 0.557235 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.047015D+00 + MO Center= -5.7D-01, 9.7D-02, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.272831 1 C s 45 -3.973877 10 C s + 17 2.276404 2 C py 16 1.663774 2 C px + 2 -1.538337 1 C s 41 1.451752 10 C s + 18 -0.930586 2 C pz 32 -0.820196 6 C py + 7 0.793553 1 C px 47 0.793392 10 C py + + + center of mass + -------------- + x = 0.16275541 y = -0.23088481 z = 0.10685082 + + moments of inertia (a.u.) + ------------------ + 207.719599670362 -24.063067341250 -22.635990937264 + -24.063067341250 246.798997784258 73.998636767261 + -22.635990937264 73.998636767261 337.446267720446 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170337 -2.096491 -2.096491 4.022645 + 1 0 1 0 0.050197 3.503353 3.503353 -6.956508 + 1 0 0 1 -0.100727 -1.399165 -1.399165 2.697602 + + 2 2 0 0 -19.046711 -70.912102 -70.912102 122.777492 + 2 1 1 0 0.433958 -7.428398 -7.428398 15.290754 + 2 1 0 1 0.094352 -6.896175 -6.896175 13.886703 + 2 0 2 0 -19.479606 -59.675045 -59.675045 99.870484 + 2 0 1 1 -0.593434 23.296865 23.296865 -47.187164 + 2 0 0 2 -20.484530 -30.783737 -30.783737 41.082944 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.244197 -1.548053 0.352524 0.006975 0.004034 -0.003735 + 2 C 0.302100 -0.288998 0.245821 -0.003565 -0.000420 -0.001175 + 3 H -2.945627 -2.060140 -1.538747 -0.003536 -0.001729 0.000234 + 4 H -3.668732 -0.283846 1.177250 -0.000694 -0.000535 -0.000999 + 5 H -2.177270 -3.274696 1.481167 0.000162 0.001366 -0.001336 + 6 C 2.411301 -1.285852 1.158710 -0.001097 0.004793 -0.007012 + 7 H 2.365905 -3.046229 2.182537 -0.003785 0.005835 -0.001893 + 8 H 4.209845 -0.334759 0.937810 -0.001949 0.000637 -0.001923 + 9 H -0.103930 1.537976 -3.142154 0.002040 -0.013221 0.003851 + 10 C 0.382522 2.126262 -1.207485 0.006881 0.000421 0.010705 + 11 H -1.008802 3.478038 -0.483950 0.001644 -0.000983 0.003743 + 12 H 2.240898 3.007000 -1.213736 -0.003077 -0.000198 -0.000460 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 4 energy= -156.369881 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 75.4 + Time prior to 1st pass: 75.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3703072475 -2.77D+02 8.71D-04 1.76D-03 75.5 + d= 0,ls=0.0,diis 2 -156.3704632092 -1.56D-04 5.06D-04 7.19D-04 75.5 + d= 0,ls=0.0,diis 3 -156.3705376084 -7.44D-05 2.07D-04 1.34D-04 75.5 + d= 0,ls=0.0,diis 4 -156.3705518533 -1.42D-05 6.53D-05 2.53D-05 75.6 + d= 0,ls=0.0,diis 5 -156.3705551641 -3.31D-06 4.18D-06 5.47D-08 75.6 + d= 0,ls=0.0,diis 6 -156.3705551704 -6.26D-09 1.88D-06 7.97D-09 75.7 + + + Total DFT energy = -156.370555170393 + One electron energy = -446.582800394903 + Coulomb energy = 194.570849615479 + Exchange-Corr. energy = -24.617616042330 + Nuclear repulsion energy = 120.259011651360 + + Numeric. integr. density = 31.999993023520 + + Total iterative time = 0.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012554D+01 + MO Center= 1.6D-01, -1.6D-01, 1.2D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985214 2 C s 11 0.110244 2 C s + 15 -0.097099 2 C s 30 0.034085 6 C s + 1 -0.030865 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011344D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.983916 1 C s 2 0.112437 1 C s + 6 -0.095342 1 C s 40 -0.062744 10 C s + 10 0.029006 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.010925D+01 + MO Center= 2.0D-01, 1.1D+00, -6.4D-01, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983986 10 C s 41 0.112395 10 C s + 45 -0.094863 10 C s 1 0.061294 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009792D+01 + MO Center= 1.3D+00, -6.8D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985146 6 C s 26 0.106663 6 C s + 30 -0.082242 6 C s 15 0.025923 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.091877D-01 + MO Center= 1.2D-01, -1.1D-01, 4.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332551 2 C s 45 0.245684 10 C s + 6 0.230048 1 C s 30 0.193174 6 C s + 11 0.172627 2 C s 10 -0.163370 2 C s + 26 0.112001 6 C s 40 -0.103429 10 C s + 41 0.102537 10 C s 25 -0.101378 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.923489D-01 + MO Center= -5.6D-01, -7.7D-02, -1.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.504016 1 C s 45 -0.413267 10 C s + 1 -0.165217 1 C s 2 0.156481 1 C s + 40 0.134932 10 C s 41 -0.126877 10 C s + 13 -0.104108 2 C py 12 -0.100227 2 C px + 23 0.100166 5 H s 19 0.093088 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.795855D-01 + MO Center= 4.9D-01, -1.3D-01, 1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414582 6 C s 45 -0.347883 10 C s + 6 -0.219928 1 C s 26 0.172797 6 C s + 25 -0.164342 6 C s 12 0.154223 2 C px + 40 0.113318 10 C s 41 -0.108409 10 C s + 34 0.097896 7 H s 13 -0.095214 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.199120D-01 + MO Center= 4.1D-01, -2.6D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466913 2 C s 30 -0.277963 6 C s + 45 -0.198739 10 C s 6 -0.187531 1 C s + 27 -0.176602 6 C px 3 0.150088 1 C px + 43 -0.144339 10 C py 11 0.137704 2 C s + 10 -0.133622 2 C s 36 -0.127112 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.544681D-01 + MO Center= 4.4D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.228698 6 C py 3 -0.168077 1 C px + 34 -0.163144 7 H s 12 0.144602 2 C px + 32 0.143327 6 C py 13 0.140608 2 C py + 42 0.134203 10 C px 35 -0.128660 7 H s + 36 0.123584 8 H s 29 -0.117155 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.457580D-01 + MO Center= 2.4D-01, -1.4D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.206929 6 C px 4 0.188316 1 C py + 42 -0.179739 10 C px 12 -0.170810 2 C px + 51 -0.149950 12 H s 23 -0.146691 5 H s + 30 0.142215 6 C s 8 0.134467 1 C py + 43 -0.134571 10 C py 46 -0.131842 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.337924D-01 + MO Center= -4.8D-01, 2.5D-01, -3.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.224671 10 C pz 5 0.186388 1 C pz + 48 0.163196 10 C pz 38 -0.155655 9 H s + 39 -0.141318 9 H s 9 0.137316 1 C pz + 4 0.134529 1 C py 21 0.131785 4 H s + 14 0.130802 2 C pz 49 0.130769 11 H s + + Vector 12 Occ=2.000000D+00 E=-3.846814D-01 + MO Center= -8.0D-01, 1.1D-01, -3.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.263796 1 C pz 9 0.212258 1 C pz + 44 -0.207413 10 C pz 19 -0.182472 3 H s + 20 -0.169229 3 H s 48 -0.167113 10 C pz + 49 -0.154664 11 H s 21 0.152418 4 H s + 38 0.150147 9 H s 43 -0.147728 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.701011D-01 + MO Center= -3.1D-01, -5.5D-01, 2.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.214527 1 C py 23 -0.201102 5 H s + 24 -0.189235 5 H s 27 -0.176776 6 C px + 8 0.174650 1 C py 42 0.158428 10 C px + 3 -0.155001 1 C px 5 -0.149199 1 C pz + 36 -0.138701 8 H s 37 -0.136152 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.623107D-01 + MO Center= 1.8D-01, 4.3D-01, -2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.257847 10 C px 12 0.246880 2 C px + 46 -0.216220 10 C px 3 -0.200650 1 C px + 51 -0.177968 12 H s 27 -0.175653 6 C px + 52 -0.175383 12 H s 16 0.156321 2 C px + 7 -0.152576 1 C px 39 0.122910 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.362324D-01 + MO Center= 3.3D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.255261 2 C py 43 -0.226959 10 C py + 17 0.174321 2 C py 35 0.174458 7 H s + 47 -0.172285 10 C py 28 -0.165856 6 C py + 44 0.163680 10 C pz 3 -0.159738 1 C px + 34 0.157602 7 H s 4 -0.154967 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.409892D-01 + MO Center= 5.9D-01, -3.6D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.324627 6 C pz 29 0.299083 6 C pz + 18 0.274863 2 C pz 14 0.269018 2 C pz + 32 0.188693 6 C py 28 0.176822 6 C py + 17 0.140373 2 C py 13 0.139507 2 C py + 39 0.137144 9 H s 20 0.128221 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.808560D-02 + MO Center= 5.0D-01, -3.5D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.547635 6 C pz 18 0.533556 2 C pz + 20 0.326837 3 H s 32 -0.326529 6 C py + 14 0.323281 2 C pz 17 0.298393 2 C py + 29 -0.289521 6 C pz 39 0.277400 9 H s + 22 -0.244498 4 H s 50 -0.229955 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.190344D-01 + MO Center= -2.5D-01, 2.4D-02, -1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254620 1 C s 45 1.213100 10 C s + 24 -0.668976 5 H s 22 -0.661751 4 H s + 30 0.648990 6 C s 52 -0.652024 12 H s + 39 -0.648409 9 H s 20 -0.632625 3 H s + 50 -0.625752 11 H s 37 -0.530119 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.566585D-01 + MO Center= -1.9D-01, 1.9D-02, -8.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.829460 12 H s 24 0.815002 5 H s + 46 -0.775460 10 C px 22 -0.664668 4 H s + 39 -0.641025 9 H s 50 -0.601595 11 H s + 20 -0.585194 3 H s 8 0.536995 1 C py + 37 0.480591 8 H s 35 0.452664 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.694049D-01 + MO Center= 6.4D-01, -3.9D-01, 3.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.028730 8 H s 35 -0.921055 7 H s + 24 -0.657730 5 H s 32 -0.659185 6 C py + 8 -0.582986 1 C py 52 0.542328 12 H s + 31 -0.450542 6 C px 46 -0.452463 10 C px + 45 0.434059 10 C s 50 -0.403241 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.840385D-01 + MO Center= -6.9D-01, 1.2D-01, -3.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.753075 1 C s 45 -1.586350 10 C s + 39 0.877739 9 H s 22 -0.816755 4 H s + 20 -0.785459 3 H s 24 -0.784537 5 H s + 52 0.707930 12 H s 50 0.687974 11 H s + 48 0.293907 10 C pz 7 -0.283880 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.938502D-01 + MO Center= 1.0D-01, -4.1D-02, -1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.151514 6 C s 39 0.868492 9 H s + 50 -0.791540 11 H s 35 -0.746710 7 H s + 48 0.662022 10 C pz 37 -0.656866 8 H s + 20 0.641229 3 H s 6 -0.555321 1 C s + 22 -0.517524 4 H s 24 0.491556 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.990720D-01 + MO Center= 3.1D-01, -7.2D-02, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.433627 6 C s 35 -0.905163 7 H s + 45 -0.822985 10 C s 37 -0.769537 8 H s + 50 0.733033 11 H s 52 0.653561 12 H s + 22 0.647317 4 H s 9 -0.592367 1 C pz + 48 -0.571656 10 C pz 6 -0.538123 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.049393D-01 + MO Center= -1.0D+00, 1.3D-01, -4.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.127547 3 H s 22 -1.006006 4 H s + 50 0.928080 11 H s 9 0.907954 1 C pz + 39 -0.859606 9 H s 48 -0.699419 10 C pz + 47 -0.436107 10 C py 8 0.430198 1 C py + 45 -0.246324 10 C s 7 -0.244807 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.382687D-01 + MO Center= 3.0D-01, -1.7D-01, 1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.063529 12 H s 24 1.040617 5 H s + 46 0.859925 10 C px 35 -0.835496 7 H s + 37 0.750592 8 H s 8 0.615564 1 C py + 50 0.554784 11 H s 45 0.530771 10 C s + 22 -0.525503 4 H s 32 -0.520325 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.602792D-01 + MO Center= -2.2D-01, 8.3D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.978141 2 C s 45 -1.175194 10 C s + 6 -1.062830 1 C s 47 1.014174 10 C py + 7 -0.974349 1 C px 30 -0.778124 6 C s + 8 -0.582512 1 C py 16 -0.581062 2 C px + 48 -0.424799 10 C pz 46 0.347642 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.502481D-01 + MO Center= 2.3D-01, -1.4D-01, 9.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.856749 2 C py 16 1.422839 2 C px + 7 1.359933 1 C px 45 -1.241815 10 C s + 32 -1.218663 6 C py 6 1.195264 1 C s + 47 1.165845 10 C py 37 1.136615 8 H s + 35 -1.090120 7 H s 18 -0.782744 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.366488D-01 + MO Center= 1.1D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.950498 6 C s 16 -2.617717 2 C px + 31 -2.464190 6 C px 15 -2.303553 2 C s + 17 1.271407 2 C py 18 -1.224342 2 C pz + 32 1.108985 6 C py 33 -1.055761 6 C pz + 8 -0.866138 1 C py 46 0.853173 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.513964D-01 + MO Center= -4.0D-01, 9.0D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.590383 10 C px 8 0.561624 1 C py + 4 -0.456630 1 C py 42 0.446471 10 C px + 23 0.369418 5 H s 47 -0.361955 10 C py + 51 0.362404 12 H s 9 -0.354875 1 C pz + 15 -0.323799 2 C s 27 -0.295337 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.915320D-01 + MO Center= -2.9D-01, -5.1D-01, 1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.045190 1 C px 3 -0.691819 1 C px + 16 0.544901 2 C px 32 -0.539926 6 C py + 46 -0.461919 10 C px 31 -0.443418 6 C px + 48 -0.333130 10 C pz 6 0.320668 1 C s + 15 -0.316934 2 C s 27 0.306104 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.034144D-01 + MO Center= 4.0D-01, -2.1D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.598871 6 C pz 47 0.584091 10 C py + 9 0.550411 1 C pz 33 0.545522 6 C pz + 14 -0.440851 2 C pz 48 0.335286 10 C pz + 43 -0.307147 10 C py 5 -0.280521 1 C pz + 13 -0.261221 2 C py 49 -0.262480 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.209505D-01 + MO Center= 2.0D-01, 3.5D-01, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.858289 10 C py 16 0.793052 2 C px + 43 0.599540 10 C py 48 0.584792 10 C pz + 8 0.568537 1 C py 15 -0.559630 2 C s + 7 0.538326 1 C px 30 -0.511346 6 C s + 44 -0.453970 10 C pz 18 0.438956 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.668203D-01 + MO Center= -3.2D-01, 1.2D-01, -1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.916470 10 C pz 9 -0.777250 1 C pz + 44 -0.573729 10 C pz 47 0.566013 10 C py + 8 -0.549961 1 C py 5 0.472507 1 C pz + 19 -0.342481 3 H s 21 0.325974 4 H s + 38 0.319597 9 H s 4 0.306392 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.187148D-01 + MO Center= 6.7D-01, -2.8D-01, 3.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.770172 6 C pz 29 -0.661658 6 C pz + 17 -0.522998 2 C py 32 0.519022 6 C py + 28 -0.450072 6 C py 14 0.374480 2 C pz + 48 -0.371614 10 C pz 16 0.335839 2 C px + 30 -0.303493 6 C s 13 0.298109 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.490352D-01 + MO Center= 5.1D-01, -1.8D-01, 2.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.864118 2 C px 30 -0.739944 6 C s + 8 0.607939 1 C py 47 0.599170 10 C py + 13 -0.554662 2 C py 17 0.542134 2 C py + 34 0.529348 7 H s 48 -0.445127 10 C pz + 9 -0.404084 1 C pz 6 0.372064 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.525305D-01 + MO Center= 7.3D-01, -3.7D-01, 3.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.743616 1 C px 17 0.662573 2 C py + 36 -0.614538 8 H s 12 -0.597122 2 C px + 16 0.544112 2 C px 30 0.435000 6 C s + 31 0.412611 6 C px 47 0.382688 10 C py + 27 -0.366129 6 C px 34 -0.363478 7 H s + + Vector 37 Occ=0.000000D+00 E= 8.907006D-01 + MO Center= -1.5D-01, -2.7D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.475781 2 C pz 16 1.369039 2 C px + 30 -1.243619 6 C s 9 -0.995006 1 C pz + 46 -0.936835 10 C px 45 0.859282 10 C s + 17 -0.815878 2 C py 6 0.657639 1 C s + 7 -0.597610 1 C px 14 -0.526880 2 C pz + + Vector 38 Occ=0.000000D+00 E= 9.291846D-01 + MO Center= -1.9D-01, -9.8D-02, -4.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.130326 1 C py 17 -1.081383 2 C py + 48 1.060920 10 C pz 9 0.923788 1 C pz + 16 0.911517 2 C px 18 -0.776699 2 C pz + 47 0.694404 10 C py 22 -0.688400 4 H s + 46 -0.626785 10 C px 50 -0.624801 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.772706D-01 + MO Center= -6.1D-01, 1.3D-01, -3.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.015488 2 C px 30 -0.757155 6 C s + 46 -0.590164 10 C px 19 0.529993 3 H s + 38 0.522530 9 H s 18 0.490508 2 C pz + 21 0.489612 4 H s 49 0.460736 11 H s + 20 -0.442124 3 H s 50 -0.409040 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.963358D-01 + MO Center= 1.2D-01, -1.6D-02, -2.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.409452 10 C px 17 -1.069042 2 C py + 52 -0.872885 12 H s 16 -0.832294 2 C px + 8 0.817113 1 C py 9 -0.796693 1 C pz + 6 -0.763460 1 C s 24 0.761179 5 H s + 37 -0.734483 8 H s 45 0.706017 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.041015D+00 + MO Center= -7.9D-01, 6.7D-02, -3.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.785350 3 H s 18 0.703310 2 C pz + 19 -0.632973 3 H s 22 -0.611442 4 H s + 39 0.585857 9 H s 21 0.566498 4 H s + 50 -0.565671 11 H s 49 0.515792 11 H s + 38 -0.498060 9 H s 5 -0.412717 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.056119D+00 + MO Center= 8.9D-01, -5.1D-01, 5.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.474401 6 C py 35 1.317320 7 H s + 37 -1.320785 8 H s 31 0.991186 6 C px + 46 -0.761291 10 C px 28 -0.716062 6 C py + 33 -0.617553 6 C pz 22 0.596963 4 H s + 8 -0.547925 1 C py 52 0.506351 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079444D+00 + MO Center= -8.2D-01, 4.5D-01, -6.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.086325 9 H s 20 -0.925460 3 H s + 50 -0.920632 11 H s 22 0.864981 4 H s + 38 -0.675832 9 H s 49 0.583761 11 H s + 48 0.579670 10 C pz 9 -0.564140 1 C pz + 21 -0.530541 4 H s 19 0.525169 3 H s + + Vector 44 Occ=0.000000D+00 E= 1.091214D+00 + MO Center= -3.8D-01, -5.8D-01, 2.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.929929 5 H s 24 -0.744088 5 H s + 17 -0.626358 2 C py 51 -0.584434 12 H s + 32 -0.552161 6 C py 46 0.519546 10 C px + 7 -0.466571 1 C px 31 -0.449298 6 C px + 45 0.390164 10 C s 18 0.341453 2 C pz + + Vector 45 Occ=0.000000D+00 E= 1.116534D+00 + MO Center= 4.5D-01, 1.4D-01, -2.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.925649 12 H s 24 0.887267 5 H s + 51 -0.873613 12 H s 35 -0.634440 7 H s + 23 -0.606751 5 H s 37 -0.564806 8 H s + 31 0.512629 6 C px 30 0.455856 6 C s + 6 -0.449804 1 C s 32 -0.436836 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.150479D+00 + MO Center= -5.0D-01, 4.4D-01, -4.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.925598 12 H s 47 0.890359 10 C py + 8 0.724793 1 C py 24 0.713864 5 H s + 46 0.673586 10 C px 6 -0.603855 1 C s + 50 -0.541111 11 H s 38 0.527848 9 H s + 49 0.527067 11 H s 45 0.496321 10 C s + + Vector 47 Occ=0.000000D+00 E= 1.168373D+00 + MO Center= 2.0D-01, -2.7D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.763465 2 C px 30 -1.686306 6 C s + 31 1.504923 6 C px 17 -1.390306 2 C py + 18 1.299763 2 C pz 45 0.770550 10 C s + 35 -0.756077 7 H s 37 -0.722697 8 H s + 12 -0.664403 2 C px 8 0.653695 1 C py + + Vector 48 Occ=0.000000D+00 E= 1.424923D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.287140 6 C s 26 -1.245206 6 C s + 11 -0.934353 2 C s 15 0.925435 2 C s + 16 -0.848009 2 C px 37 -0.632198 8 H s + 35 -0.598953 7 H s 45 0.591777 10 C s + 2 -0.552867 1 C s 41 -0.543748 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.527419D+00 + MO Center= 6.7D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.161094 2 C py 16 2.321132 2 C px + 32 -2.265160 6 C py 45 -1.621714 10 C s + 31 -1.506197 6 C px 18 -1.370798 2 C pz + 6 1.353897 1 C s 33 1.030015 6 C pz + 7 0.873705 1 C px 35 -0.811587 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.754259D+00 + MO Center= 4.4D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.786106 6 C s 6 -2.166121 1 C s + 16 -1.900418 2 C px 15 -1.751533 2 C s + 45 -1.756624 10 C s 26 -1.309971 6 C s + 2 0.967412 1 C s 41 0.948680 10 C s + 31 -0.902586 6 C px 11 0.695440 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.908924D+00 + MO Center= 9.4D-02, -4.6D-02, 2.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.119262 2 C s 45 -2.879908 10 C s + 6 -2.457885 1 C s 30 -2.332786 6 C s + 11 -1.639597 2 C s 41 1.024628 10 C s + 2 0.841623 1 C s 31 0.680552 6 C px + 7 -0.586566 1 C px 47 0.544148 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.046437D+00 + MO Center= -5.6D-01, 1.1D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.249378 1 C s 45 -4.020660 10 C s + 17 2.299036 2 C py 16 1.660647 2 C px + 2 -1.528436 1 C s 41 1.460109 10 C s + 18 -0.955386 2 C pz 32 -0.834723 6 C py + 47 0.797173 10 C py 7 0.788502 1 C px + + + center of mass + -------------- + x = 0.16357728 y = -0.23200544 z = 0.10183962 + + moments of inertia (a.u.) + ------------------ + 208.303047003854 -24.148989607170 -22.828283693471 + -24.148989607170 246.865107454944 74.409778221747 + -22.828283693471 74.409778221747 337.214873027401 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.171687 -2.102030 -2.102030 4.032372 + 1 0 1 0 0.053587 3.514236 3.514236 -6.974885 + 1 0 0 1 -0.096745 -1.327746 -1.327746 2.558748 + + 2 2 0 0 -19.035479 -70.804738 -70.804738 122.573997 + 2 1 1 0 0.433558 -7.445085 -7.445085 15.323728 + 2 1 0 1 0.112247 -6.950484 -6.950484 14.013215 + 2 0 2 0 -19.481586 -59.746161 -59.746161 100.010736 + 2 0 1 1 -0.622243 23.421194 23.421194 -47.464631 + 2 0 0 2 -20.472471 -30.915839 -30.915839 41.359208 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.239404 -1.551809 0.350716 0.007957 0.004422 -0.003673 + 2 C 0.305029 -0.294699 0.229484 -0.003736 -0.000731 -0.000977 + 3 H -2.960497 -2.049295 -1.536557 -0.003465 -0.001686 0.000391 + 4 H -3.656213 -0.292792 1.198985 -0.000940 -0.000551 -0.000785 + 5 H -2.169612 -3.287523 1.467398 -0.000190 0.001006 -0.001118 + 6 C 2.410080 -1.283159 1.161448 -0.001244 0.005349 -0.006546 + 7 H 2.360238 -3.043598 2.186477 -0.003657 0.005474 -0.002012 + 8 H 4.211468 -0.336345 0.950046 -0.001933 0.000340 -0.001660 + 9 H -0.150501 1.586020 -3.154305 0.000922 -0.011332 0.002634 + 10 C 0.382114 2.125582 -1.215762 0.008175 -0.000355 0.011568 + 11 H -0.994549 3.478803 -0.467926 0.001300 -0.001493 0.002597 + 12 H 2.245122 2.994351 -1.240685 -0.003187 -0.000442 -0.000419 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 5 energy= -156.370555 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 76.0 + Time prior to 1st pass: 76.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3710437205 -2.77D+02 8.61D-04 1.73D-03 76.0 + d= 0,ls=0.0,diis 2 -156.3711983420 -1.55D-04 4.98D-04 7.10D-04 76.1 + d= 0,ls=0.0,diis 3 -156.3712722583 -7.39D-05 2.00D-04 1.28D-04 76.1 + d= 0,ls=0.0,diis 4 -156.3712859090 -1.37D-05 6.34D-05 2.36D-05 76.1 + d= 0,ls=0.0,diis 5 -156.3712889996 -3.09D-06 4.23D-06 5.67D-08 76.2 + d= 0,ls=0.0,diis 6 -156.3712890062 -6.66D-09 1.81D-06 7.29D-09 76.2 + + + Total DFT energy = -156.371289006237 + One electron energy = -446.378422044341 + Coulomb energy = 194.466496678054 + Exchange-Corr. energy = -24.614123935724 + Nuclear repulsion energy = 120.154760295773 + + Numeric. integr. density = 32.000002847269 + + Total iterative time = 0.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012598D+01 + MO Center= 1.6D-01, -1.6D-01, 1.1D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985237 2 C s 11 0.110206 2 C s + 15 -0.096914 2 C s 30 0.034011 6 C s + 1 -0.029833 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011349D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 6.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.983522 1 C s 2 0.112390 1 C s + 6 -0.095252 1 C s 40 -0.069137 10 C s + 10 0.027797 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.010970D+01 + MO Center= 1.9D-01, 1.1D+00, -6.5D-01, r^2= 6.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983553 10 C s 41 0.112294 10 C s + 45 -0.094667 10 C s 1 0.067708 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009838D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985142 6 C s 26 0.106639 6 C s + 30 -0.082134 6 C s 15 0.025848 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.085650D-01 + MO Center= 1.2D-01, -1.1D-01, 4.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332754 2 C s 45 0.244408 10 C s + 6 0.231371 1 C s 30 0.193811 6 C s + 11 0.172783 2 C s 10 -0.163353 2 C s + 26 0.112305 6 C s 40 -0.102842 10 C s + 25 -0.101662 6 C s 41 0.102034 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.920629D-01 + MO Center= -5.4D-01, -5.2D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.498985 1 C s 45 -0.419751 10 C s + 1 -0.163625 1 C s 2 0.154983 1 C s + 40 0.137128 10 C s 41 -0.129059 10 C s + 13 -0.105359 2 C py 23 0.099277 5 H s + 12 -0.097583 2 C px 19 0.092083 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.795046D-01 + MO Center= 4.7D-01, -1.4D-01, 1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415132 6 C s 45 -0.341758 10 C s + 6 -0.229422 1 C s 26 0.172846 6 C s + 25 -0.164330 6 C s 12 0.155502 2 C px + 40 0.111352 10 C s 41 -0.106583 10 C s + 34 0.097507 7 H s 13 -0.092786 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.201857D-01 + MO Center= 4.2D-01, -2.7D-01, 2.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466139 2 C s 30 -0.278696 6 C s + 45 -0.197143 10 C s 6 -0.187608 1 C s + 27 -0.176423 6 C px 3 0.148947 1 C px + 43 -0.143980 10 C py 11 0.137870 2 C s + 10 -0.133669 2 C s 36 -0.127182 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.544357D-01 + MO Center= 4.4D-01, -2.8D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.227259 6 C py 3 -0.169516 1 C px + 34 -0.161383 7 H s 13 0.143715 2 C py + 32 0.142917 6 C py 12 0.142202 2 C px + 42 0.133875 10 C px 35 -0.127432 7 H s + 36 0.124930 8 H s 29 -0.114846 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.456091D-01 + MO Center= 2.4D-01, -1.4D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.206010 6 C px 4 0.189616 1 C py + 42 -0.181478 10 C px 12 -0.173180 2 C px + 51 -0.149936 12 H s 23 -0.146840 5 H s + 30 0.140354 6 C s 8 0.135506 1 C py + 46 -0.133147 10 C px 43 -0.131496 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.327625D-01 + MO Center= -5.1D-01, 2.3D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.221442 10 C pz 5 0.193505 1 C pz + 48 0.161537 10 C pz 38 -0.151130 9 H s + 9 0.142756 1 C pz 39 -0.138061 9 H s + 14 0.133441 2 C pz 21 0.133013 4 H s + 4 0.132242 1 C py 49 0.131695 11 H s + + Vector 12 Occ=2.000000D+00 E=-3.840201D-01 + MO Center= -7.8D-01, 1.5D-01, -3.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.258066 1 C pz 44 -0.213586 10 C pz + 9 0.207809 1 C pz 19 -0.178275 3 H s + 48 -0.172177 10 C pz 20 -0.165137 3 H s + 49 -0.157615 11 H s 21 0.153868 4 H s + 38 0.151702 9 H s 43 -0.147326 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.698190D-01 + MO Center= -2.8D-01, -5.2D-01, 2.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.214629 1 C py 23 -0.201117 5 H s + 24 -0.189817 5 H s 8 0.174213 1 C py + 42 0.169114 10 C px 27 -0.167941 6 C px + 5 -0.151246 1 C pz 3 -0.145766 1 C px + 36 -0.136017 8 H s 37 -0.132548 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.629051D-01 + MO Center= 1.6D-01, 3.8D-01, -2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.250564 10 C px 12 0.247149 2 C px + 46 -0.210611 10 C px 3 -0.203183 1 C px + 27 -0.180905 6 C px 51 -0.170876 12 H s + 52 -0.167456 12 H s 16 0.156811 2 C px + 7 -0.154697 1 C px 39 0.125010 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.365733D-01 + MO Center= 3.3D-01, -2.2D-01, 1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.251702 2 C py 43 -0.228126 10 C py + 47 -0.173606 10 C py 35 0.172668 7 H s + 17 0.171708 2 C py 3 -0.165390 1 C px + 28 -0.164388 6 C py 34 0.156401 7 H s + 44 0.156520 10 C pz 4 -0.154704 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.411474D-01 + MO Center= 5.9D-01, -3.5D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323671 6 C pz 29 0.298340 6 C pz + 18 0.272252 2 C pz 14 0.267461 2 C pz + 32 0.189262 6 C py 28 0.176902 6 C py + 17 0.143542 2 C py 13 0.142443 2 C py + 39 0.136113 9 H s 20 0.127922 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.777410D-02 + MO Center= 5.0D-01, -3.5D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.546762 6 C pz 18 0.531349 2 C pz + 32 -0.326480 6 C py 14 0.321993 2 C pz + 20 0.315703 3 H s 17 0.300387 2 C py + 29 -0.289896 6 C pz 39 0.274101 9 H s + 22 -0.251428 4 H s 50 -0.238125 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.191552D-01 + MO Center= -2.4D-01, 1.8D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253416 1 C s 45 1.214950 10 C s + 24 -0.675757 5 H s 22 -0.655328 4 H s + 52 -0.657760 12 H s 30 0.650939 6 C s + 39 -0.644025 9 H s 20 -0.631816 3 H s + 50 -0.623918 11 H s 37 -0.528431 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.568499D-01 + MO Center= -2.3D-01, -6.0D-03, -8.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.817209 5 H s 52 0.817214 12 H s + 46 -0.771852 10 C px 22 -0.672388 4 H s + 39 -0.637797 9 H s 20 -0.608921 3 H s + 50 -0.597374 11 H s 8 0.545759 1 C py + 35 0.462635 7 H s 37 0.462155 8 H s + + Vector 20 Occ=0.000000D+00 E= 1.690386D-01 + MO Center= 6.5D-01, -3.6D-01, 3.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.033006 8 H s 35 -0.911031 7 H s + 32 -0.652624 6 C py 24 -0.626409 5 H s + 8 -0.564106 1 C py 52 0.548438 12 H s + 46 -0.463512 10 C px 45 0.460372 10 C s + 31 -0.457994 6 C px 6 -0.416333 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.838274D-01 + MO Center= -6.7D-01, 1.2D-01, -3.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.736942 1 C s 45 -1.592142 10 C s + 39 0.863067 9 H s 22 -0.800031 4 H s + 24 -0.800467 5 H s 20 -0.776518 3 H s + 52 0.721280 12 H s 50 0.698521 11 H s + 7 -0.284358 1 C px 48 0.281681 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.945102D-01 + MO Center= 2.1D-01, -8.9D-02, -1.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.238034 6 C s 39 0.844541 9 H s + 35 -0.797614 7 H s 50 -0.748043 11 H s + 37 -0.696654 8 H s 48 0.639699 10 C pz + 20 0.604041 3 H s 6 -0.581539 1 C s + 45 -0.523575 10 C s 24 0.508833 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.984725D-01 + MO Center= 2.3D-01, 3.8D-03, 2.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.364393 6 C s 35 -0.860164 7 H s + 50 0.790558 11 H s 45 -0.775840 10 C s + 37 -0.737347 8 H s 22 0.656012 4 H s + 48 -0.622719 10 C pz 52 0.616575 12 H s + 9 -0.600616 1 C pz 20 -0.548519 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.042036D-01 + MO Center= -1.1D+00, 1.1D-01, -3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.131488 3 H s 22 -1.034130 4 H s + 9 0.914019 1 C pz 50 0.908275 11 H s + 39 -0.842081 9 H s 48 -0.686101 10 C pz + 8 0.454577 1 C py 47 -0.421255 10 C py + 5 0.241608 1 C pz 7 -0.236559 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.381212D-01 + MO Center= 3.1D-01, -1.7D-01, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.069533 12 H s 24 1.036565 5 H s + 46 0.866033 10 C px 35 -0.824808 7 H s + 37 0.758447 8 H s 8 0.605953 1 C py + 50 0.542754 11 H s 32 -0.520786 6 C py + 22 -0.511685 4 H s 45 0.504025 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.593797D-01 + MO Center= -2.1D-01, 1.5D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.974197 2 C s 45 -1.173686 10 C s + 6 -1.061931 1 C s 47 1.008902 10 C py + 7 -0.963493 1 C px 30 -0.772662 6 C s + 8 -0.589023 1 C py 16 -0.580618 2 C px + 48 -0.440759 10 C pz 18 -0.332806 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.502929D-01 + MO Center= 2.3D-01, -1.5D-01, 9.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.861825 2 C py 16 1.407698 2 C px + 7 1.363668 1 C px 45 -1.232327 10 C s + 32 -1.208101 6 C py 6 1.195301 1 C s + 47 1.163715 10 C py 37 1.130351 8 H s + 35 -1.090726 7 H s 18 -0.790640 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.370583D-01 + MO Center= 1.1D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.942263 6 C s 16 -2.612460 2 C px + 31 -2.456568 6 C px 15 -2.306083 2 C s + 17 1.258858 2 C py 18 -1.236879 2 C pz + 32 1.105018 6 C py 33 -1.081915 6 C pz + 8 -0.863101 1 C py 46 0.852414 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.513185D-01 + MO Center= -4.0D-01, 9.0D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.596190 10 C px 8 0.563507 1 C py + 4 -0.457547 1 C py 42 0.448233 10 C px + 23 0.368833 5 H s 51 0.363318 12 H s + 9 -0.353897 1 C pz 47 -0.351643 10 C py + 15 -0.320806 2 C s 27 -0.293260 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.920796D-01 + MO Center= -2.6D-01, -4.7D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.033443 1 C px 3 -0.681374 1 C px + 32 -0.544929 6 C py 16 0.511881 2 C px + 46 -0.457330 10 C px 31 -0.449804 6 C px + 48 -0.336589 10 C pz 47 0.331935 10 C py + 36 0.309155 8 H s 6 0.307255 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.029305D-01 + MO Center= 3.9D-01, -2.3D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.590537 6 C pz 9 0.542995 1 C pz + 33 0.534503 6 C pz 47 0.535390 10 C py + 14 -0.446738 2 C pz 48 0.367335 10 C pz + 43 -0.282999 10 C py 5 -0.279129 1 C pz + 13 -0.267838 2 C py 49 -0.256243 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.198137D-01 + MO Center= 1.8D-01, 3.4D-01, -1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.872052 10 C py 16 0.808977 2 C px + 43 0.603434 10 C py 15 -0.576602 2 C s + 48 0.576593 10 C pz 8 0.565762 1 C py + 7 0.560235 1 C px 30 -0.518328 6 C s + 18 0.445228 2 C pz 44 -0.441575 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675267D-01 + MO Center= -3.3D-01, 1.1D-01, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.911598 10 C pz 9 -0.799655 1 C pz + 44 -0.564899 10 C pz 47 0.554275 10 C py + 8 -0.543602 1 C py 5 0.481757 1 C pz + 19 -0.340674 3 H s 21 0.328294 4 H s + 38 0.315639 9 H s 4 0.305956 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.182679D-01 + MO Center= 6.9D-01, -3.0D-01, 3.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.794128 6 C pz 29 -0.681030 6 C pz + 32 0.508161 6 C py 17 -0.475353 2 C py + 28 -0.439820 6 C py 14 0.389875 2 C pz + 18 -0.343645 2 C pz 48 -0.337585 10 C pz + 13 0.296604 2 C py 49 0.273145 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.495220D-01 + MO Center= 4.0D-01, -1.4D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.865552 2 C px 47 0.657688 10 C py + 17 0.640174 2 C py 30 -0.638346 6 C s + 8 0.622951 1 C py 13 -0.571517 2 C py + 34 0.499730 7 H s 48 -0.475626 10 C pz + 6 0.362833 1 C s 9 -0.360127 1 C pz + + Vector 36 Occ=0.000000D+00 E= 8.515914D-01 + MO Center= 8.4D-01, -4.5D-01, 4.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.727617 1 C px 36 -0.638014 8 H s + 17 0.619258 2 C py 12 -0.572417 2 C px + 30 0.520789 6 C s 31 0.444503 6 C px + 16 0.435269 2 C px 34 -0.414846 7 H s + 27 -0.400009 6 C px 46 0.366985 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.929709D-01 + MO Center= -1.5D-01, -2.2D-01, 1.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.503213 2 C px 18 1.403446 2 C pz + 30 -1.332861 6 C s 46 -1.004279 10 C px + 9 -0.959922 1 C pz 45 0.872686 10 C s + 17 -0.855712 2 C py 6 0.694146 1 C s + 7 -0.605754 1 C px 24 0.548796 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.289108D-01 + MO Center= -1.8D-01, -9.4D-02, -5.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.088575 10 C pz 8 1.075202 1 C py + 17 -1.024296 2 C py 9 0.996607 1 C pz + 18 -0.878566 2 C pz 16 0.801396 2 C px + 47 0.706344 10 C py 22 -0.669956 4 H s + 50 -0.608820 11 H s 46 -0.563410 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.759158D-01 + MO Center= -6.0D-01, 1.6D-01, -3.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.014389 2 C px 30 -0.743509 6 C s + 46 -0.599175 10 C px 19 0.520799 3 H s + 38 0.522954 9 H s 21 0.491424 4 H s + 49 0.466536 11 H s 18 0.454237 2 C pz + 20 -0.410694 3 H s 50 -0.408669 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.962682D-01 + MO Center= 1.0D-01, -4.5D-02, -1.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.392389 10 C px 17 -1.073921 2 C py + 52 -0.856770 12 H s 8 0.839667 1 C py + 16 -0.803402 2 C px 9 -0.781119 1 C pz + 24 0.770393 5 H s 6 -0.750497 1 C s + 37 -0.733834 8 H s 45 0.708496 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.040972D+00 + MO Center= -7.9D-01, 1.1D-01, -3.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.758604 3 H s 18 0.703313 2 C pz + 19 -0.622696 3 H s 22 -0.623387 4 H s + 39 0.600628 9 H s 50 -0.582529 11 H s + 21 0.569098 4 H s 49 0.525901 11 H s + 38 -0.513330 9 H s 5 -0.397183 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.055454D+00 + MO Center= 9.2D-01, -5.3D-01, 5.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.480326 6 C py 35 1.327990 7 H s + 37 -1.326870 8 H s 31 0.997628 6 C px + 46 -0.747646 10 C px 28 -0.719818 6 C py + 33 -0.627051 6 C pz 22 0.548395 4 H s + 8 -0.533320 1 C py 27 -0.495411 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.077939D+00 + MO Center= -8.8D-01, 4.4D-01, -6.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.060582 9 H s 20 -0.935950 3 H s + 50 -0.939547 11 H s 22 0.890035 4 H s + 38 -0.656054 9 H s 48 0.586147 10 C pz + 49 0.587686 11 H s 9 -0.568821 1 C pz + 19 0.540882 3 H s 21 -0.543233 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.091131D+00 + MO Center= -3.6D-01, -5.7D-01, 2.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.925025 5 H s 24 -0.738076 5 H s + 17 -0.632229 2 C py 51 -0.591830 12 H s + 32 -0.562003 6 C py 46 0.516010 10 C px + 7 -0.470687 1 C px 31 -0.451288 6 C px + 45 0.389355 10 C s 18 0.344146 2 C pz + + Vector 45 Occ=0.000000D+00 E= 1.115514D+00 + MO Center= 4.9D-01, 1.5D-01, -2.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.954521 12 H s 51 -0.878839 12 H s + 24 0.872442 5 H s 35 -0.634309 7 H s + 23 -0.608414 5 H s 37 -0.578865 8 H s + 31 0.531688 6 C px 30 0.437937 6 C s + 32 -0.431186 6 C py 6 -0.426697 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.149515D+00 + MO Center= -5.7D-01, 4.0D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.904831 12 H s 47 -0.839954 10 C py + 8 -0.769117 1 C py 24 -0.740308 5 H s + 46 -0.673316 10 C px 6 0.586387 1 C s + 45 -0.535110 10 C s 38 -0.517960 9 H s + 49 -0.516641 11 H s 50 0.517247 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.168767D+00 + MO Center= 2.3D-01, -2.5D-01, 2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.778630 2 C px 30 -1.694492 6 C s + 31 1.505334 6 C px 17 -1.391576 2 C py + 18 1.325396 2 C pz 35 -0.752273 7 H s + 37 -0.737393 8 H s 45 0.735663 10 C s + 12 -0.667914 2 C px 15 0.653578 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.423882D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.277556 6 C s 26 -1.243253 6 C s + 11 -0.935137 2 C s 15 0.929304 2 C s + 16 -0.835955 2 C px 37 -0.629632 8 H s + 35 -0.599758 7 H s 45 0.587902 10 C s + 2 -0.551630 1 C s 41 -0.546296 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.527505D+00 + MO Center= 6.7D-01, -4.2D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.163789 2 C py 16 2.310866 2 C px + 32 -2.254527 6 C py 45 -1.590867 10 C s + 31 -1.512408 6 C px 18 -1.376338 2 C pz + 6 1.363139 1 C s 33 1.022006 6 C pz + 7 0.879935 1 C px 35 -0.800418 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752786D+00 + MO Center= 4.4D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.803235 6 C s 6 -2.123750 1 C s + 16 -1.876617 2 C px 15 -1.773500 2 C s + 45 -1.775244 10 C s 26 -1.315139 6 C s + 2 0.960685 1 C s 41 0.945000 10 C s + 31 -0.923691 6 C px 11 0.701026 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910350D+00 + MO Center= 7.7D-02, -6.1D-02, 2.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.096907 2 C s 45 -2.839817 10 C s + 6 -2.523533 1 C s 30 -2.301689 6 C s + 11 -1.636293 2 C s 41 1.011202 10 C s + 2 0.867615 1 C s 31 0.670624 6 C px + 7 -0.596993 1 C px 47 0.528811 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.044851D+00 + MO Center= -5.5D-01, 1.2D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.216625 1 C s 45 -4.053102 10 C s + 17 2.310717 2 C py 16 1.650862 2 C px + 2 -1.518680 1 C s 41 1.467879 10 C s + 18 -0.976810 2 C pz 32 -0.846569 6 C py + 47 0.794691 10 C py 7 0.782521 1 C px + + + center of mass + -------------- + x = 0.16375828 y = -0.23270859 z = 0.09477745 + + moments of inertia (a.u.) + ------------------ + 209.371706548706 -24.129853515811 -23.013749913484 + -24.129853515811 247.258493146662 75.091651622049 + -23.013749913484 75.091651622049 337.323537550398 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.171623 -2.099451 -2.099451 4.027280 + 1 0 1 0 0.057487 3.517343 3.517343 -6.977200 + 1 0 0 1 -0.092773 -1.223773 -1.223773 2.354774 + + 2 2 0 0 -19.035234 -70.723001 -70.723001 122.410768 + 2 1 1 0 0.423424 -7.433840 -7.433840 15.291103 + 2 1 0 1 0.131089 -6.996234 -6.996234 14.123557 + 2 0 2 0 -19.480212 -59.893647 -59.893647 100.307082 + 2 0 1 1 -0.655578 23.617417 23.617417 -47.890412 + 2 0 0 2 -20.457630 -31.115993 -31.115993 41.774356 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.236165 -1.556064 0.349080 0.008232 0.004459 -0.003397 + 2 C 0.308347 -0.299598 0.211528 -0.003568 -0.000944 -0.000694 + 3 H -2.973284 -2.038046 -1.536050 -0.003231 -0.001581 0.000238 + 4 H -3.643889 -0.300326 1.220533 -0.001220 -0.000350 -0.000466 + 5 H -2.160831 -3.300628 1.454652 -0.000380 0.000485 -0.000752 + 6 C 2.409119 -1.281717 1.163352 -0.001234 0.005403 -0.005795 + 7 H 2.357152 -3.042985 2.190703 -0.003298 0.004679 -0.001874 + 8 H 4.213813 -0.338844 0.961219 -0.001761 0.000138 -0.001375 + 9 H -0.193830 1.637117 -3.172509 -0.000024 -0.009284 0.001202 + 10 C 0.379084 2.127065 -1.230051 0.008704 -0.000967 0.011526 + 11 H -0.981657 3.483691 -0.456491 0.000764 -0.001497 0.001739 + 12 H 2.247488 2.984707 -1.270742 -0.002985 -0.000542 -0.000352 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 6 energy= -156.371289 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 76.5 + Time prior to 1st pass: 76.5 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3718017568 -2.76D+02 7.88D-04 1.46D-03 76.5 + d= 0,ls=0.0,diis 2 -156.3719360213 -1.34D-04 4.49D-04 5.87D-04 76.6 + d= 0,ls=0.0,diis 3 -156.3719970742 -6.11D-05 1.77D-04 1.06D-04 76.6 + d= 0,ls=0.0,diis 4 -156.3720084989 -1.14D-05 5.55D-05 1.78D-05 76.6 + d= 0,ls=0.0,diis 5 -156.3720108284 -2.33D-06 4.10D-06 5.59D-08 76.7 + d= 0,ls=0.0,diis 6 -156.3720108357 -7.27D-09 1.65D-06 6.06D-09 76.7 + + + Total DFT energy = -156.372010835674 + One electron energy = -446.029088016722 + Coulomb energy = 194.288577665426 + Exchange-Corr. energy = -24.608048700329 + Nuclear repulsion energy = 119.976548215951 + + Numeric. integr. density = 32.000017423643 + + Total iterative time = 0.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012671D+01 + MO Center= 1.6D-01, -1.6D-01, 1.0D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985279 2 C s 11 0.110156 2 C s + 15 -0.096578 2 C s 30 0.033866 6 C s + 1 -0.028239 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011361D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 7.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.982520 1 C s 2 0.112286 1 C s + 6 -0.095102 1 C s 40 -0.082838 10 C s + 10 0.025846 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011047D+01 + MO Center= 1.9D-01, 1.1D+00, -6.5D-01, r^2= 7.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.982495 10 C s 41 0.112083 10 C s + 45 -0.094218 10 C s 1 0.081449 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009907D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985139 6 C s 26 0.106602 6 C s + 30 -0.081933 6 C s 15 0.025724 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.075272D-01 + MO Center= 1.2D-01, -1.2D-01, 4.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333056 2 C s 45 0.242928 10 C s + 6 0.232936 1 C s 30 0.194835 6 C s + 11 0.172811 2 C s 10 -0.163238 2 C s + 26 0.112705 6 C s 25 -0.102034 6 C s + 40 -0.102079 10 C s 41 0.101348 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.915702D-01 + MO Center= -5.3D-01, -2.0D-02, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.492493 1 C s 45 -0.427933 10 C s + 1 -0.161509 1 C s 2 0.152956 1 C s + 40 0.139891 10 C s 41 -0.131798 10 C s + 13 -0.106665 2 C py 23 0.098134 5 H s + 12 -0.093975 2 C px 19 0.090736 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.792788D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415812 6 C s 45 -0.333601 10 C s + 6 -0.241528 1 C s 26 0.172880 6 C s + 25 -0.164288 6 C s 12 0.156992 2 C px + 40 0.108750 10 C s 41 -0.104180 10 C s + 34 0.096976 7 H s 36 0.093341 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.203401D-01 + MO Center= 4.3D-01, -2.7D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465525 2 C s 30 -0.279665 6 C s + 45 -0.195060 10 C s 6 -0.187713 1 C s + 27 -0.176431 6 C px 3 0.147144 1 C px + 43 -0.143418 10 C py 11 0.138062 2 C s + 10 -0.133786 2 C s 36 -0.127166 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.540909D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.224954 6 C py 3 -0.170878 1 C px + 34 -0.158558 7 H s 13 0.147574 2 C py + 32 0.142190 6 C py 12 0.137616 2 C px + 42 0.131552 10 C px 36 0.128019 8 H s + 35 -0.125659 7 H s 27 0.115150 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.452490D-01 + MO Center= 2.3D-01, -1.5D-01, 9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.203045 6 C px 4 0.191001 1 C py + 42 -0.184073 10 C px 12 -0.177209 2 C px + 51 -0.150092 12 H s 23 -0.147310 5 H s + 30 0.137749 6 C s 8 0.136584 1 C py + 46 -0.135087 10 C px 43 -0.127643 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.317072D-01 + MO Center= -5.3D-01, 2.1D-01, -3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.218362 10 C pz 5 0.199798 1 C pz + 48 0.159979 10 C pz 9 0.147568 1 C pz + 38 -0.146820 9 H s 14 0.135161 2 C pz + 21 0.134382 4 H s 39 -0.134889 9 H s + 49 0.132522 11 H s 4 0.130377 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.835207D-01 + MO Center= -7.7D-01, 1.9D-01, -3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.252124 1 C pz 44 -0.219581 10 C pz + 9 0.203075 1 C pz 48 -0.177033 10 C pz + 19 -0.173833 3 H s 20 -0.160687 3 H s + 49 -0.159977 11 H s 21 0.155537 4 H s + 38 0.153526 9 H s 43 -0.146661 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.695065D-01 + MO Center= -2.4D-01, -4.6D-01, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.213363 1 C py 23 -0.199421 5 H s + 24 -0.188781 5 H s 42 0.183338 10 C px + 8 0.172418 1 C py 27 -0.156715 6 C px + 5 -0.152112 1 C pz 46 0.141340 10 C px + 51 0.134857 12 H s 3 -0.133713 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.633914D-01 + MO Center= 1.3D-01, 3.2D-01, -1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.245806 2 C px 42 -0.240151 10 C px + 3 -0.205018 1 C px 46 -0.202427 10 C px + 27 -0.186672 6 C px 51 -0.160592 12 H s + 7 -0.156565 1 C px 16 0.156025 2 C px + 52 -0.156386 12 H s 39 0.125847 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.366282D-01 + MO Center= 3.2D-01, -2.3D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.247055 2 C py 43 -0.228302 10 C py + 47 -0.174484 10 C py 3 -0.173457 1 C px + 17 0.168665 2 C py 35 0.169444 7 H s + 28 -0.161170 6 C py 4 -0.154344 1 C py + 34 0.153950 7 H s 44 0.148352 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.413101D-01 + MO Center= 5.8D-01, -3.5D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.322734 6 C pz 29 0.297627 6 C pz + 18 0.269745 2 C pz 14 0.265911 2 C pz + 32 0.189814 6 C py 28 0.176924 6 C py + 17 0.146993 2 C py 13 0.145734 2 C py + 39 0.134401 9 H s 20 0.127476 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.729720D-02 + MO Center= 5.1D-01, -3.4D-01, 2.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.545697 6 C pz 18 0.528867 2 C pz + 32 -0.326047 6 C py 14 0.320644 2 C pz + 17 0.302771 2 C py 20 0.303015 3 H s + 29 -0.290255 6 C pz 39 0.271153 9 H s + 22 -0.256760 4 H s 50 -0.245337 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.192014D-01 + MO Center= -2.4D-01, 1.3D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.249894 1 C s 45 1.217997 10 C s + 24 -0.681085 5 H s 52 -0.663896 12 H s + 30 0.652660 6 C s 22 -0.647722 4 H s + 39 -0.639477 9 H s 20 -0.630094 3 H s + 50 -0.622923 11 H s 37 -0.526301 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.569617D-01 + MO Center= -2.6D-01, -2.3D-02, -9.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.818175 5 H s 52 0.803281 12 H s + 46 -0.768519 10 C px 22 -0.674890 4 H s + 39 -0.637531 9 H s 20 -0.627226 3 H s + 50 -0.598536 11 H s 8 0.552215 1 C py + 35 0.471107 7 H s 37 0.446516 8 H s + + Vector 20 Occ=0.000000D+00 E= 1.684429D-01 + MO Center= 6.6D-01, -3.4D-01, 3.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.028355 8 H s 35 -0.907563 7 H s + 32 -0.646074 6 C py 24 -0.589921 5 H s + 52 0.550524 12 H s 8 -0.542288 1 C py + 45 0.488283 10 C s 46 -0.471501 10 C px + 31 -0.461746 6 C px 6 -0.448573 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.834481D-01 + MO Center= -6.5D-01, 1.3D-01, -3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.716287 1 C s 45 -1.595562 10 C s + 39 0.840563 9 H s 24 -0.812317 5 H s + 22 -0.786712 4 H s 20 -0.768265 3 H s + 52 0.739581 12 H s 50 0.707854 11 H s + 7 -0.289148 1 C px 47 -0.268600 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.949337D-01 + MO Center= 4.1D-01, -2.1D-01, -2.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.391893 6 C s 35 -0.884081 7 H s + 37 -0.781100 8 H s 39 0.775851 9 H s + 50 -0.643552 11 H s 6 -0.631481 1 C s + 45 -0.613128 10 C s 48 0.567851 10 C pz + 24 0.548870 5 H s 52 0.551370 12 H s + + Vector 23 Occ=0.000000D+00 E= 1.977885D-01 + MO Center= 3.8D-02, 1.3D-01, 9.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.210817 6 C s 50 0.873932 11 H s + 35 -0.759042 7 H s 48 -0.700623 10 C pz + 22 0.695295 4 H s 45 -0.683144 10 C s + 37 -0.660745 8 H s 39 -0.650238 9 H s + 9 -0.636688 1 C pz 20 -0.598252 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.034924D-01 + MO Center= -1.1D+00, 1.1D-01, -3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.126552 3 H s 22 -1.050902 4 H s + 9 0.911709 1 C pz 50 0.897516 11 H s + 39 -0.838208 9 H s 48 -0.682690 10 C pz + 8 0.473874 1 C py 47 -0.414388 10 C py + 5 0.241203 1 C pz 7 -0.224971 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.376492D-01 + MO Center= 3.1D-01, -1.7D-01, 1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.072311 12 H s 24 1.034278 5 H s + 46 0.870359 10 C px 35 -0.809676 7 H s + 37 0.762570 8 H s 8 0.598041 1 C py + 50 0.528981 11 H s 32 -0.517347 6 C py + 22 -0.501166 4 H s 7 -0.495623 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.576614D-01 + MO Center= -2.1D-01, 2.0D-02, -1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.957077 2 C s 45 -1.161503 10 C s + 6 -1.064843 1 C s 47 0.998153 10 C py + 7 -0.950572 1 C px 30 -0.761203 6 C s + 8 -0.594068 1 C py 16 -0.582283 2 C px + 48 -0.457646 10 C pz 18 -0.322558 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.497430D-01 + MO Center= 2.3D-01, -1.6D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.860012 2 C py 16 1.380933 2 C px + 7 1.358924 1 C px 45 -1.215625 10 C s + 32 -1.194282 6 C py 6 1.187942 1 C s + 47 1.156504 10 C py 37 1.124123 8 H s + 35 -1.092111 7 H s 18 -0.798557 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.371741D-01 + MO Center= 1.1D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.927745 6 C s 16 -2.601560 2 C px + 31 -2.443187 6 C px 15 -2.311322 2 C s + 17 1.242278 2 C py 18 -1.246000 2 C pz + 32 1.103971 6 C py 33 -1.108249 6 C pz + 8 -0.857364 1 C py 46 0.846997 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.510835D-01 + MO Center= -3.9D-01, 9.2D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.604035 10 C px 8 0.566762 1 C py + 4 -0.458345 1 C py 42 0.452233 10 C px + 23 0.367334 5 H s 51 0.363954 12 H s + 9 -0.354011 1 C pz 47 -0.336593 10 C py + 15 -0.314589 2 C s 27 -0.291160 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.925742D-01 + MO Center= -2.3D-01, -4.3D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.016109 1 C px 3 -0.665754 1 C px + 32 -0.553362 6 C py 16 0.473742 2 C px + 31 -0.453304 6 C px 46 -0.448325 10 C px + 47 0.392430 10 C py 48 -0.346172 10 C pz + 36 0.313217 8 H s 34 -0.299870 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.026422D-01 + MO Center= 3.8D-01, -2.4D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.580469 6 C pz 9 0.534412 1 C pz + 33 0.521581 6 C pz 47 0.484753 10 C py + 14 -0.452188 2 C pz 48 0.396134 10 C pz + 5 -0.276970 1 C pz 13 -0.274823 2 C py + 28 -0.266228 6 C py 43 -0.257719 10 C py + + Vector 32 Occ=0.000000D+00 E= 7.179308D-01 + MO Center= 1.5D-01, 3.0D-01, -1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.882007 10 C py 16 0.826444 2 C px + 15 -0.604539 2 C s 43 0.601918 10 C py + 7 0.589404 1 C px 8 0.566537 1 C py + 48 0.568846 10 C pz 30 -0.522974 6 C s + 18 0.453443 2 C pz 17 -0.440147 2 C py + + Vector 33 Occ=0.000000D+00 E= 7.684098D-01 + MO Center= -3.4D-01, 1.0D-01, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.905963 10 C pz 9 -0.823006 1 C pz + 44 -0.554958 10 C pz 47 0.544470 10 C py + 8 -0.538056 1 C py 5 0.491526 1 C pz + 19 -0.337509 3 H s 21 0.329037 4 H s + 38 0.313241 9 H s 4 0.306184 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.172984D-01 + MO Center= 7.1D-01, -3.2D-01, 3.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.812235 6 C pz 29 -0.697016 6 C pz + 32 0.499584 6 C py 28 -0.432311 6 C py + 17 -0.425150 2 C py 14 0.402943 2 C pz + 18 -0.402596 2 C pz 48 -0.300288 10 C pz + 13 0.289891 2 C py 49 0.273419 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.489656D-01 + MO Center= 4.2D-02, -6.0D-04, -3.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.894150 2 C px 17 0.878450 2 C py + 47 0.758229 10 C py 8 0.619847 1 C py + 13 -0.604047 2 C py 7 0.600832 1 C px + 48 -0.501304 10 C pz 51 -0.410361 12 H s + 23 0.373961 5 H s 12 -0.365705 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.506893D-01 + MO Center= 1.2D+00, -6.4D-01, 6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.692654 6 C s 36 -0.670328 8 H s + 34 -0.578742 7 H s 7 0.542052 1 C px + 31 0.523213 6 C px 27 -0.468681 6 C px + 12 -0.459970 2 C px 46 0.405893 10 C px + 33 0.332868 6 C pz 17 0.309160 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.951972D-01 + MO Center= -1.5D-01, -1.7D-01, 5.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.620568 2 C px 30 -1.404955 6 C s + 18 1.305729 2 C pz 46 -1.063408 10 C px + 9 -0.906247 1 C pz 17 -0.876807 2 C py + 45 0.871782 10 C s 6 0.727059 1 C s + 8 0.629082 1 C py 7 -0.608657 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.288936D-01 + MO Center= -1.7D-01, -8.3D-02, -5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.122089 10 C pz 9 1.068947 1 C pz + 8 1.006366 1 C py 18 -0.979597 2 C pz + 17 -0.954531 2 C py 47 0.720929 10 C py + 16 0.677238 2 C px 22 -0.646959 4 H s + 50 -0.594055 11 H s 46 -0.494649 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.740938D-01 + MO Center= -5.9D-01, 1.7D-01, -3.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.003615 2 C px 30 -0.733838 6 C s + 46 -0.592868 10 C px 38 0.520596 9 H s + 19 0.511444 3 H s 21 0.492620 4 H s + 49 0.472786 11 H s 18 0.432069 2 C pz + 50 -0.407146 11 H s 39 -0.395056 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.958014D-01 + MO Center= 9.3D-02, -6.9D-02, -3.4D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.375357 10 C px 17 -1.074526 2 C py + 8 0.861566 1 C py 52 -0.839016 12 H s + 16 -0.780025 2 C px 24 0.775838 5 H s + 9 -0.762006 1 C pz 6 -0.737484 1 C s + 37 -0.729688 8 H s 45 0.708198 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.040996D+00 + MO Center= -7.8D-01, 1.5D-01, -3.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.726770 3 H s 18 0.703005 2 C pz + 22 -0.629756 4 H s 39 0.614766 9 H s + 19 -0.608799 3 H s 50 -0.599517 11 H s + 21 0.569840 4 H s 49 0.536810 11 H s + 38 -0.529794 9 H s 14 -0.384866 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.054607D+00 + MO Center= 9.4D-01, -5.4D-01, 5.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.478076 6 C py 35 1.332863 7 H s + 37 -1.326748 8 H s 31 0.997348 6 C px + 46 -0.736277 10 C px 28 -0.721322 6 C py + 33 -0.634237 6 C pz 8 -0.521065 1 C py + 22 0.501411 4 H s 24 -0.499880 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.076555D+00 + MO Center= -9.3D-01, 4.3D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.032045 9 H s 50 0.951502 11 H s + 20 0.945377 3 H s 22 -0.912870 4 H s + 38 0.636196 9 H s 48 -0.587748 10 C pz + 49 -0.587904 11 H s 9 0.571990 1 C pz + 19 -0.556815 3 H s 21 0.555257 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.090603D+00 + MO Center= -3.2D-01, -5.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.907912 5 H s 24 -0.717455 5 H s + 17 -0.625655 2 C py 51 -0.613733 12 H s + 32 -0.573344 6 C py 46 0.512331 10 C px + 7 -0.466527 1 C px 31 -0.452008 6 C px + 45 0.380022 10 C s 52 0.370625 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.114126D+00 + MO Center= 4.9D-01, 1.2D-01, -1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.968839 12 H s 24 0.873655 5 H s + 51 -0.870595 12 H s 35 -0.633616 7 H s + 23 -0.626144 5 H s 37 -0.591898 8 H s + 31 0.554971 6 C px 30 0.425285 6 C s + 32 -0.413944 6 C py 6 -0.404493 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147788D+00 + MO Center= -6.1D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.888575 12 H s 8 -0.797153 1 C py + 47 -0.800971 10 C py 24 -0.759338 5 H s + 46 -0.669814 10 C px 6 0.570924 1 C s + 45 -0.557538 10 C s 38 -0.505522 9 H s + 49 -0.506663 11 H s 50 0.498055 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.168739D+00 + MO Center= 2.5D-01, -2.3D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.782914 2 C px 30 -1.694937 6 C s + 31 1.491710 6 C px 17 -1.378634 2 C py + 18 1.343238 2 C pz 35 -0.744803 7 H s + 37 -0.743631 8 H s 45 0.708060 10 C s + 6 0.668700 1 C s 12 -0.669824 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.423018D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.270863 6 C s 26 -1.242545 6 C s + 11 -0.935309 2 C s 15 0.928966 2 C s + 16 -0.822363 2 C px 37 -0.626320 8 H s + 35 -0.600391 7 H s 45 0.578540 10 C s + 2 -0.550049 1 C s 41 -0.547534 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.526339D+00 + MO Center= 6.7D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.159255 2 C py 16 2.286895 2 C px + 32 -2.239973 6 C py 45 -1.548588 10 C s + 31 -1.514364 6 C px 18 -1.381316 2 C pz + 6 1.371085 1 C s 33 1.012504 6 C pz + 7 0.881826 1 C px 35 -0.786672 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.750815D+00 + MO Center= 4.4D-01, -2.7D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.806871 6 C s 6 -2.072551 1 C s + 16 -1.837213 2 C px 15 -1.790021 2 C s + 45 -1.798693 10 C s 26 -1.318603 6 C s + 2 0.954459 1 C s 31 -0.942830 6 C px + 41 0.942132 10 C s 18 -0.725851 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911425D+00 + MO Center= 6.2D-02, -7.4D-02, 2.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.065041 2 C s 45 -2.798620 10 C s + 6 -2.578714 1 C s 30 -2.268341 6 C s + 11 -1.632940 2 C s 41 0.997301 10 C s + 2 0.892892 1 C s 31 0.653931 6 C px + 7 -0.604816 1 C px 47 0.512113 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.042257D+00 + MO Center= -5.4D-01, 1.3D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.177072 1 C s 45 -4.069568 10 C s + 17 2.311179 2 C py 16 1.634915 2 C px + 2 -1.509614 1 C s 41 1.474603 10 C s + 18 -0.993402 2 C pz 32 -0.855240 6 C py + 47 0.785705 10 C py 7 0.775768 1 C px + + + center of mass + -------------- + x = 0.16285423 y = -0.23290789 z = 0.08648467 + + moments of inertia (a.u.) + ------------------ + 210.913254120759 -24.032957418292 -23.229192714428 + -24.032957418292 247.958307612246 76.019353291996 + -23.229192714428 76.019353291996 337.746952779752 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.170252 -2.081851 -2.081851 3.993451 + 1 0 1 0 0.061777 3.511781 3.511781 -6.961785 + 1 0 0 1 -0.089010 -1.100071 -1.100071 2.111132 + + 2 2 0 0 -19.045605 -70.659097 -70.659097 122.272589 + 2 1 1 0 0.404872 -7.404932 -7.404932 15.214736 + 2 1 0 1 0.150893 -7.046071 -7.046071 14.243035 + 2 0 2 0 -19.475422 -60.112676 -60.112676 100.749929 + 2 0 1 1 -0.692413 23.880411 23.880411 -48.453234 + 2 0 0 2 -20.439666 -31.385186 -31.385186 42.330707 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.234805 -1.561024 0.347760 0.007776 0.004129 -0.002922 + 2 C 0.311484 -0.303486 0.193075 -0.003091 -0.001047 -0.000399 + 3 H -2.983623 -2.027160 -1.537095 -0.002837 -0.001403 -0.000157 + 4 H -3.632562 -0.306830 1.241093 -0.001485 0.000021 -0.000067 + 5 H -2.151501 -3.313838 1.443324 -0.000405 -0.000134 -0.000286 + 6 C 2.407911 -1.281100 1.165515 -0.001061 0.004955 -0.004776 + 7 H 2.355995 -3.043767 2.196353 -0.002732 0.003510 -0.001493 + 8 H 4.216170 -0.341539 0.972733 -0.001461 0.000025 -0.001071 + 9 H -0.232966 1.689575 -3.195603 -0.000746 -0.007127 -0.000299 + 10 C 0.373010 2.130809 -1.249289 0.008414 -0.001315 0.010567 + 11 H -0.971059 3.492255 -0.449689 0.000134 -0.001088 0.001175 + 12 H 2.247400 2.978325 -1.302347 -0.002507 -0.000526 -0.000273 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 7 energy= -156.372011 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 77.0 + Time prior to 1st pass: 77.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3724849136 -2.76D+02 6.48D-04 1.00D-03 77.1 + d= 0,ls=0.0,diis 2 -156.3725801729 -9.53D-05 3.63D-04 3.88D-04 77.1 + d= 0,ls=0.0,diis 3 -156.3726203009 -4.01D-05 1.40D-04 7.11D-05 77.1 + d= 0,ls=0.0,diis 4 -156.3726281411 -7.84D-06 4.28D-05 1.02D-05 77.2 + d= 0,ls=0.0,diis 5 -156.3726294854 -1.34D-06 3.67D-06 4.86D-08 77.2 + d= 0,ls=0.0,diis 6 -156.3726294913 -5.95D-09 1.40D-06 4.35D-09 77.3 + + + Total DFT energy = -156.372629491327 + One electron energy = -445.558602486431 + Coulomb energy = 194.049437512971 + Exchange-Corr. energy = -24.600207939674 + Nuclear repulsion energy = 119.736743421807 + + Numeric. integr. density = 32.000020738391 + + Total iterative time = 0.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012771D+01 + MO Center= 1.7D-01, -1.6D-01, 9.3D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985338 2 C s 11 0.110093 2 C s + 15 -0.096097 2 C s 30 0.033659 6 C s + 1 -0.026154 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011372D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979610 1 C s 40 -0.112858 10 C s + 2 0.112002 1 C s 6 -0.094859 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011144D+01 + MO Center= 1.8D-01, 1.1D+00, -6.6D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.979509 10 C s 1 0.111529 1 C s + 41 0.111600 10 C s 45 -0.093355 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009993D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985134 6 C s 26 0.106553 6 C s + 30 -0.081649 6 C s 15 0.025561 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.061227D-01 + MO Center= 1.2D-01, -1.2D-01, 4.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333357 2 C s 45 0.241387 10 C s + 6 0.234719 1 C s 30 0.196216 6 C s + 11 0.172689 2 C s 10 -0.163009 2 C s + 26 0.113169 6 C s 25 -0.102467 6 C s + 40 -0.101190 10 C s 41 0.100515 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.909536D-01 + MO Center= -5.1D-01, 2.1D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.484254 1 C s 45 -0.437842 10 C s + 1 -0.158785 1 C s 2 0.150319 1 C s + 40 0.143236 10 C s 41 -0.135100 10 C s + 13 -0.108014 2 C py 23 0.096716 5 H s + 12 -0.089282 2 C px 51 -0.089565 12 H s + + Vector 7 Occ=2.000000D+00 E=-6.789441D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416479 6 C s 45 -0.322964 10 C s + 6 -0.256335 1 C s 26 0.172876 6 C s + 25 -0.164199 6 C s 12 0.158659 2 C px + 40 0.105366 10 C s 41 -0.101056 10 C s + 34 0.096314 7 H s 36 0.093893 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.204023D-01 + MO Center= 4.3D-01, -2.8D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465041 2 C s 30 -0.280796 6 C s + 45 -0.192477 10 C s 6 -0.187741 1 C s + 27 -0.176577 6 C px 3 0.144762 1 C px + 43 -0.142630 10 C py 11 0.138282 2 C s + 10 -0.133971 2 C s 36 -0.127068 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.534623D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.221806 6 C py 3 -0.172002 1 C px + 34 -0.154692 7 H s 13 0.152128 2 C py + 32 0.141130 6 C py 36 0.132600 8 H s + 12 0.130824 2 C px 42 0.127223 10 C px + 27 0.124263 6 C px 35 -0.123309 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.446929D-01 + MO Center= 2.2D-01, -1.5D-01, 8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.197863 6 C px 4 0.192385 1 C py + 42 -0.187382 10 C px 12 -0.182555 2 C px + 51 -0.150383 12 H s 23 -0.148059 5 H s + 8 0.137637 1 C py 46 -0.137564 10 C px + 30 0.134337 6 C s 43 -0.123092 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.307132D-01 + MO Center= -5.5D-01, 2.0D-01, -3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.215676 10 C pz 5 0.205161 1 C pz + 48 0.158642 10 C pz 9 0.151636 1 C pz + 38 -0.142968 9 H s 14 0.135981 2 C pz + 21 0.135723 4 H s 49 0.133427 11 H s + 19 -0.131594 3 H s 39 -0.131950 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.832714D-01 + MO Center= -7.6D-01, 2.2D-01, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.246315 1 C pz 44 -0.225321 10 C pz + 9 0.198296 1 C pz 48 -0.181555 10 C pz + 19 -0.169334 3 H s 49 -0.161536 11 H s + 21 0.157396 4 H s 20 -0.156016 3 H s + 38 0.155721 9 H s 50 -0.147166 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.692189D-01 + MO Center= -1.7D-01, -3.7D-01, 1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210014 1 C py 42 0.201375 10 C px + 23 -0.194988 5 H s 24 -0.185014 5 H s + 8 0.168663 1 C py 46 0.156438 10 C px + 5 -0.150486 1 C pz 51 0.147357 12 H s + 27 -0.142509 6 C px 52 0.138694 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.638044D-01 + MO Center= 8.1D-02, 2.3D-01, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.242437 2 C px 42 -0.225133 10 C px + 3 -0.206260 1 C px 27 -0.192973 6 C px + 46 -0.190467 10 C px 7 -0.158226 1 C px + 16 0.153672 2 C px 51 -0.146248 12 H s + 52 -0.141372 12 H s 39 0.124173 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.363245D-01 + MO Center= 3.1D-01, -2.3D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.241399 2 C py 43 -0.227284 10 C py + 3 -0.183233 1 C px 47 -0.174754 10 C py + 17 0.165247 2 C py 35 0.164954 7 H s + 28 -0.156425 6 C py 4 -0.153565 1 C py + 34 0.150352 7 H s 37 -0.145008 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.414697D-01 + MO Center= 5.8D-01, -3.5D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.321861 6 C pz 29 0.296971 6 C pz + 18 0.267468 2 C pz 14 0.264464 2 C pz + 32 0.190293 6 C py 28 0.176855 6 C py + 17 0.150528 2 C py 13 0.149200 2 C py + 39 0.132043 9 H s 20 0.126881 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.671077D-02 + MO Center= 5.1D-01, -3.4D-01, 2.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.544535 6 C pz 18 0.526389 2 C pz + 32 -0.325232 6 C py 14 0.319350 2 C pz + 17 0.305417 2 C py 20 0.289202 3 H s + 29 -0.290600 6 C pz 39 0.268370 9 H s + 22 -0.260230 4 H s 50 -0.251269 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.192308D-01 + MO Center= -2.3D-01, 1.0D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244766 1 C s 45 1.222303 10 C s + 24 -0.685382 5 H s 52 -0.670894 12 H s + 30 0.654588 6 C s 22 -0.639239 4 H s + 39 -0.634582 9 H s 20 -0.627593 3 H s + 50 -0.622471 11 H s 37 -0.524207 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.570604D-01 + MO Center= -2.8D-01, -2.9D-02, -9.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.816310 5 H s 52 0.789111 12 H s + 46 -0.766633 10 C px 22 -0.673122 4 H s + 20 -0.640101 3 H s 39 -0.641273 9 H s + 50 -0.606159 11 H s 8 0.555496 1 C py + 35 0.476739 7 H s 7 -0.437829 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.676417D-01 + MO Center= 6.5D-01, -3.2D-01, 2.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.014676 8 H s 35 -0.911427 7 H s + 32 -0.640271 6 C py 24 -0.552025 5 H s + 52 0.547617 12 H s 8 -0.519531 1 C py + 45 0.515437 10 C s 6 -0.484058 1 C s + 46 -0.474175 10 C px 31 -0.461507 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.829950D-01 + MO Center= -6.3D-01, 1.4D-01, -3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.691826 1 C s 45 -1.598668 10 C s + 24 -0.818714 5 H s 39 0.813409 9 H s + 22 -0.776984 4 H s 20 -0.760937 3 H s + 52 0.761950 12 H s 50 0.715951 11 H s + 7 -0.297384 1 C px 47 -0.285918 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.950516D-01 + MO Center= 7.7D-01, -4.3D-01, 2.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.630878 6 C s 35 -1.016127 7 H s + 37 -0.921868 8 H s 45 -0.747782 10 C s + 6 -0.715481 1 C s 52 0.652877 12 H s + 24 0.620909 5 H s 39 0.601261 9 H s + 50 -0.417415 11 H s 20 0.411636 3 H s + + Vector 23 Occ=0.000000D+00 E= 1.972041D-01 + MO Center= -3.4D-01, 3.3D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.980600 11 H s 30 0.865593 6 C s + 39 -0.810458 9 H s 48 -0.807639 10 C pz + 22 0.776870 4 H s 9 -0.706883 1 C pz + 20 -0.709113 3 H s 35 -0.538141 7 H s + 45 -0.493274 10 C s 47 -0.492074 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.029258D-01 + MO Center= -1.1D+00, 1.4D-01, -3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.107938 3 H s 22 -1.052275 4 H s + 50 0.903653 11 H s 9 0.896822 1 C pz + 39 -0.854628 9 H s 48 -0.694924 10 C pz + 8 0.485338 1 C py 47 -0.419424 10 C py + 5 0.237073 1 C pz 7 -0.209747 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.369211D-01 + MO Center= 3.0D-01, -1.7D-01, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.071681 12 H s 24 1.034584 5 H s + 46 0.873202 10 C px 35 -0.790673 7 H s + 37 0.762830 8 H s 8 0.591252 1 C py + 50 0.514428 11 H s 32 -0.510463 6 C py + 7 -0.507279 1 C px 22 -0.494481 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.551768D-01 + MO Center= -2.2D-01, 2.3D-02, -1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.927516 2 C s 45 -1.139681 10 C s + 6 -1.070375 1 C s 47 0.982417 10 C py + 7 -0.934708 1 C px 30 -0.744692 6 C s + 8 -0.598612 1 C py 16 -0.584958 2 C px + 48 -0.475800 10 C pz 18 -0.311985 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.485873D-01 + MO Center= 2.3D-01, -1.7D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.851086 2 C py 7 1.346119 1 C px + 16 1.344596 2 C px 45 -1.191251 10 C s + 6 1.173518 1 C s 32 -1.178128 6 C py + 47 1.143874 10 C py 37 1.117979 8 H s + 35 -1.094470 7 H s 18 -0.804772 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.370337D-01 + MO Center= 1.1D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.907032 6 C s 16 -2.584515 2 C px + 31 -2.424701 6 C px 15 -2.318714 2 C s + 18 -1.252349 2 C pz 17 1.223308 2 C py + 33 -1.134178 6 C pz 32 1.105386 6 C py + 8 -0.849334 1 C py 46 0.837092 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.506274D-01 + MO Center= -3.9D-01, 9.4D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.613668 10 C px 8 0.571137 1 C py + 4 -0.458755 1 C py 42 0.458158 10 C px + 23 0.365099 5 H s 51 0.364149 12 H s + 9 -0.354878 1 C pz 47 -0.316691 10 C py + 15 -0.304175 2 C s 27 -0.289284 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.929638D-01 + MO Center= -1.8D-01, -3.5D-01, 1.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.989426 1 C px 3 -0.642314 1 C px + 32 -0.566140 6 C py 47 0.466279 10 C py + 31 -0.452166 6 C px 46 -0.434201 10 C px + 16 0.426527 2 C px 48 -0.366368 10 C pz + 43 -0.327025 10 C py 36 0.315524 8 H s + + Vector 31 Occ=0.000000D+00 E= 7.025018D-01 + MO Center= 3.7D-01, -2.5D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.568016 6 C pz 9 0.524207 1 C pz + 33 0.507159 6 C pz 14 -0.458124 2 C pz + 47 0.429400 10 C py 48 0.425192 10 C pz + 28 -0.285328 6 C py 13 -0.281307 2 C py + 5 -0.273850 1 C pz 32 0.264333 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.154706D-01 + MO Center= 9.1D-02, 2.4D-01, -1.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.886563 10 C py 16 0.847439 2 C px + 15 -0.642097 2 C s 7 0.631684 1 C px + 43 0.594112 10 C py 8 0.570307 1 C py + 48 0.556164 10 C pz 30 -0.525598 6 C s + 3 -0.467399 1 C px 18 0.461492 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.692124D-01 + MO Center= -3.5D-01, 9.3D-02, -1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.899669 10 C pz 9 0.845981 1 C pz + 44 0.544068 10 C pz 47 -0.536339 10 C py + 8 0.533111 1 C py 5 -0.501192 1 C pz + 19 0.332800 3 H s 21 -0.327989 4 H s + 38 -0.313065 9 H s 4 -0.306655 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.159483D-01 + MO Center= 7.2D-01, -3.5D-01, 3.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.824325 6 C pz 29 -0.709175 6 C pz + 32 0.494753 6 C py 18 -0.449996 2 C pz + 28 -0.428485 6 C py 14 0.412880 2 C pz + 17 -0.377653 2 C py 13 0.279242 2 C py + 49 0.268223 11 H s 38 -0.259710 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.471404D-01 + MO Center= -3.3D-02, -1.2D-02, -4.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.969785 2 C py 16 0.825013 2 C px + 47 0.768122 10 C py 7 0.727093 1 C px + 13 -0.588647 2 C py 8 0.561816 1 C py + 48 -0.467145 10 C pz 12 -0.441243 2 C px + 51 -0.409851 12 H s 18 -0.400078 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.500980D-01 + MO Center= 1.3D+00, -6.8D-01, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.678510 6 C s 36 -0.647008 8 H s + 34 -0.640080 7 H s 31 0.564223 6 C px + 27 -0.471973 6 C px 7 0.377665 1 C px + 12 -0.373945 2 C px 46 0.367230 10 C px + 33 0.329124 6 C pz 32 -0.301719 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.973601D-01 + MO Center= -1.5D-01, -1.1D-01, 1.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.711156 2 C px 30 -1.452206 6 C s + 18 1.186101 2 C pz 46 -1.111299 10 C px + 17 -0.878860 2 C py 45 0.855893 10 C s + 9 -0.833374 1 C pz 6 0.754171 1 C s + 8 0.721764 1 C py 7 -0.606816 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.291255D-01 + MO Center= -1.6D-01, -6.5D-02, -6.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.160633 10 C pz 9 1.136602 1 C pz + 18 -1.074371 2 C pz 8 0.925793 1 C py + 17 -0.878256 2 C py 47 0.734464 10 C py + 22 -0.619684 4 H s 50 -0.580251 11 H s + 16 0.544569 2 C px 14 0.513717 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.721772D-01 + MO Center= -5.8D-01, 1.9D-01, -3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.988720 2 C px 30 -0.731807 6 C s + 46 -0.575591 10 C px 38 0.515656 9 H s + 19 0.502638 3 H s 21 0.492900 4 H s + 49 0.479162 11 H s 18 0.426191 2 C pz + 50 -0.405004 11 H s 39 -0.396427 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.950569D-01 + MO Center= 8.6D-02, -9.1D-02, 9.5D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.357978 10 C px 17 -1.071398 2 C py + 8 0.883451 1 C py 52 -0.819094 12 H s + 24 0.778242 5 H s 16 -0.760366 2 C px + 9 -0.742056 1 C pz 6 -0.724329 1 C s + 37 -0.722019 8 H s 45 0.705967 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.041221D+00 + MO Center= -7.7D-01, 1.9D-01, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.700724 2 C pz 20 0.693350 3 H s + 22 -0.632421 4 H s 39 0.627303 9 H s + 50 -0.615905 11 H s 19 -0.592456 3 H s + 21 0.569339 4 H s 38 -0.545982 9 H s + 49 0.547641 11 H s 14 -0.387373 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053712D+00 + MO Center= 9.5D-01, -5.5D-01, 4.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.469704 6 C py 35 1.332150 7 H s + 37 -1.321919 8 H s 31 0.992821 6 C px + 46 -0.730765 10 C px 28 -0.721323 6 C py + 33 -0.638723 6 C pz 8 -0.514020 1 C py + 24 -0.504096 5 H s 27 -0.494519 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.075521D+00 + MO Center= -9.7D-01, 4.2D-01, -5.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.003163 9 H s 20 0.953261 3 H s + 50 0.957004 11 H s 22 -0.932536 4 H s + 38 0.617275 9 H s 48 -0.585715 10 C pz + 49 -0.585816 11 H s 9 0.575474 1 C pz + 19 -0.571003 3 H s 21 0.566620 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.089560D+00 + MO Center= -2.6D-01, -4.0D-01, 1.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.876358 5 H s 24 -0.680939 5 H s + 51 -0.651143 12 H s 17 -0.606492 2 C py + 32 -0.583308 6 C py 46 0.504897 10 C px + 7 -0.451190 1 C px 31 -0.447044 6 C px + 52 0.414395 12 H s 45 0.361363 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.112520D+00 + MO Center= 4.5D-01, 4.0D-02, 2.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.969015 12 H s 24 0.890445 5 H s + 51 -0.847991 12 H s 23 -0.660585 5 H s + 35 -0.631916 7 H s 37 -0.604626 8 H s + 31 0.583461 6 C px 30 0.417063 6 C s + 32 -0.384719 6 C py 6 -0.381372 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145606D+00 + MO Center= -6.4D-01, 3.3D-01, -3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.876385 12 H s 8 0.810191 1 C py + 24 0.774272 5 H s 47 0.774299 10 C py + 46 0.662895 10 C px 45 0.564345 10 C s + 6 -0.559237 1 C s 49 0.498212 11 H s + 38 0.493119 9 H s 50 -0.484185 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.168292D+00 + MO Center= 2.6D-01, -2.2D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.778853 2 C px 30 -1.688929 6 C s + 31 1.467763 6 C px 17 -1.355582 2 C py + 18 1.355648 2 C pz 37 -0.743619 8 H s + 35 -0.737113 7 H s 45 0.689614 10 C s + 15 0.684952 2 C s 6 0.676396 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.422426D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.267924 6 C s 26 -1.243171 6 C s + 11 -0.934747 2 C s 15 0.924340 2 C s + 16 -0.807720 2 C px 37 -0.622232 8 H s + 35 -0.601174 7 H s 45 0.563700 10 C s + 2 -0.548089 1 C s 41 -0.547242 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.523965D+00 + MO Center= 6.6D-01, -4.0D-01, 3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.148114 2 C py 16 2.250266 2 C px + 32 -2.221400 6 C py 31 -1.512111 6 C px + 45 -1.496631 10 C s 18 -1.384450 2 C pz + 6 1.376988 1 C s 33 1.000456 6 C pz + 7 0.879575 1 C px 35 -0.770435 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.748475D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.797762 6 C s 6 -2.014211 1 C s + 45 -1.825829 10 C s 15 -1.802488 2 C s + 16 -1.783949 2 C px 26 -1.320060 6 C s + 31 -0.959376 6 C px 2 0.948633 1 C s + 41 0.940082 10 C s 18 -0.759238 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912129D+00 + MO Center= 4.8D-02, -8.4D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.024658 2 C s 45 -2.758779 10 C s + 6 -2.622705 1 C s 30 -2.233695 6 C s + 11 -1.629265 2 C s 41 0.983928 10 C s + 2 0.916908 1 C s 31 0.631525 6 C px + 7 -0.609795 1 C px 47 0.494880 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.038791D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.133730 1 C s 45 -4.070872 10 C s + 17 2.301221 2 C py 16 1.614152 2 C px + 2 -1.501649 1 C s 41 1.480139 10 C s + 18 -1.003695 2 C pz 32 -0.860767 6 C py + 7 0.768364 1 C px 47 0.770648 10 C py + + + center of mass + -------------- + x = 0.16098519 y = -0.23254804 z = 0.07849812 + + moments of inertia (a.u.) + ------------------ + 212.898709402858 -23.886739175158 -23.513755455137 + -23.886739175158 248.900893516781 77.144274034566 + -23.513755455137 77.144274034566 338.478991750637 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.167783 -2.051530 -2.051530 3.935277 + 1 0 1 0 0.066382 3.497110 3.497110 -6.927837 + 1 0 0 1 -0.085681 -0.981040 -0.981040 1.876399 + + 2 2 0 0 -19.065631 -70.606065 -70.606065 122.146500 + 2 1 1 0 0.379469 -7.367046 -7.367046 15.113562 + 2 1 0 1 0.171552 -7.115794 -7.115794 14.403141 + 2 0 2 0 -19.466498 -60.404629 -60.404629 101.342759 + 2 0 1 1 -0.731454 24.200110 24.200110 -49.131673 + 2 0 0 2 -20.417936 -31.711892 -31.711892 43.005848 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.235184 -1.566857 0.347231 0.006480 0.003360 -0.002233 + 2 C 0.314432 -0.306180 0.175946 -0.002288 -0.000988 -0.000148 + 3 H -2.990606 -2.016877 -1.539078 -0.002252 -0.001128 -0.000636 + 4 H -3.622324 -0.312986 1.260320 -0.001612 0.000444 0.000325 + 5 H -2.141887 -3.326961 1.433587 -0.000302 -0.000720 0.000183 + 6 C 2.406344 -1.281235 1.169535 -0.000720 0.003974 -0.003487 + 7 H 2.356401 -3.045727 2.204622 -0.001994 0.002109 -0.000929 + 8 H 4.218375 -0.344250 0.986888 -0.001080 0.000005 -0.000764 + 9 H -0.266154 1.742352 -3.220899 -0.001142 -0.004901 -0.001572 + 10 C 0.364255 2.137112 -1.271125 0.007148 -0.001292 0.008602 + 11 H -0.962692 3.503976 -0.446115 -0.000421 -0.000437 0.000851 + 12 H 2.245087 2.975591 -1.332446 -0.001817 -0.000427 -0.000192 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 8 energy= -156.372629 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 77.6 + Time prior to 1st pass: 77.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3730036088 -2.76D+02 4.13D-04 4.13D-04 77.6 + d= 0,ls=0.0,diis 2 -156.3730445053 -4.09D-05 2.28D-04 1.53D-04 77.7 + d= 0,ls=0.0,diis 3 -156.3730601895 -1.57D-05 8.59D-05 2.91D-05 77.7 + d= 0,ls=0.0,diis 4 -156.3730634698 -3.28D-06 2.55D-05 3.49D-06 77.7 + d= 0,ls=0.0,diis 5 -156.3730639272 -4.57D-07 2.63D-06 2.71D-08 77.8 + + + Total DFT energy = -156.373063927197 + One electron energy = -445.018270158139 + Coulomb energy = 193.775848471155 + Exchange-Corr. energy = -24.592373372109 + Nuclear repulsion energy = 119.461731131895 + + Numeric. integr. density = 32.000008781723 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012887D+01 + MO Center= 1.7D-01, -1.6D-01, 8.5D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985415 2 C s 11 0.110019 2 C s + 15 -0.095494 2 C s 30 0.033404 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011366D+01 + MO Center= -1.1D+00, -7.5D-01, 1.5D-01, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.965506 1 C s 40 -0.201166 10 C s + 2 0.110582 1 C s 6 -0.094019 1 C s + 45 0.027215 10 C s 41 -0.025179 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011238D+01 + MO Center= 1.3D-01, 1.1D+00, -6.5D-01, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.965265 10 C s 1 0.199928 1 C s + 41 0.109703 10 C s 45 -0.090933 10 C s + 10 0.025571 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010085D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985125 6 C s 26 0.106495 6 C s + 30 -0.081298 6 C s 15 0.025367 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.044427D-01 + MO Center= 1.2D-01, -1.3D-01, 4.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333491 2 C s 45 0.240025 10 C s + 6 0.236823 1 C s 30 0.197786 6 C s + 11 0.172375 2 C s 10 -0.162636 2 C s + 26 0.113619 6 C s 25 -0.102892 6 C s + 40 -0.100266 10 C s 41 0.099612 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.903881D-01 + MO Center= -4.8D-01, 7.1D-02, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.474063 1 C s 45 -0.449231 10 C s + 1 -0.155408 1 C s 2 0.147037 1 C s + 40 0.147093 10 C s 41 -0.138900 10 C s + 13 -0.109275 2 C py 23 0.095054 5 H s + 51 -0.091491 12 H s 19 0.086958 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.785732D-01 + MO Center= 4.1D-01, -2.2D-01, 1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416905 6 C s 45 -0.309546 10 C s + 6 -0.273543 1 C s 26 0.172807 6 C s + 25 -0.164038 6 C s 12 0.160360 2 C px + 40 0.101096 10 C s 41 -0.097104 10 C s + 34 0.095575 7 H s 36 0.094445 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.204429D-01 + MO Center= 4.4D-01, -2.9D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464609 2 C s 30 -0.282047 6 C s + 45 -0.189393 10 C s 6 -0.187371 1 C s + 27 -0.176753 6 C px 3 0.141931 1 C px + 43 -0.141589 10 C py 11 0.138545 2 C s + 10 -0.134233 2 C s 36 -0.126868 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.526281D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.217662 6 C py 3 -0.172840 1 C px + 13 0.157150 2 C py 34 -0.149764 7 H s + 32 0.139567 6 C py 36 0.138128 8 H s + 27 0.135252 6 C px 12 0.122112 2 C px + 42 0.121237 10 C px 35 -0.120268 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.439888D-01 + MO Center= 2.0D-01, -1.6D-01, 8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.193688 1 C py 27 0.190340 6 C px + 42 -0.191036 10 C px 12 -0.188599 2 C px + 51 -0.150672 12 H s 23 -0.149085 5 H s + 46 -0.140318 10 C px 8 0.138615 1 C py + 30 0.130005 6 C s 16 -0.125082 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.299178D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.213616 10 C pz 5 0.209576 1 C pz + 48 0.157589 10 C pz 9 0.154868 1 C pz + 38 -0.139751 9 H s 21 0.136880 4 H s + 14 0.135933 2 C pz 19 -0.134267 3 H s + 49 0.134668 11 H s 39 -0.129282 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.834201D-01 + MO Center= -7.5D-01, 2.5D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240978 1 C pz 44 -0.230936 10 C pz + 9 0.193674 1 C pz 48 -0.185710 10 C pz + 19 -0.164952 3 H s 49 -0.162061 11 H s + 21 0.159497 4 H s 38 0.158475 9 H s + 20 -0.151188 3 H s 50 -0.147782 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.690470D-01 + MO Center= -7.5D-02, -2.5D-01, 8.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.222561 10 C px 4 0.203744 1 C py + 23 -0.186679 5 H s 24 -0.177216 5 H s + 46 0.174155 10 C px 8 0.162297 1 C py + 51 0.161215 12 H s 52 0.152247 12 H s + 5 -0.144706 1 C pz 28 -0.142634 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.641921D-01 + MO Center= 2.1D-03, 1.0D-01, -1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.236543 2 C px 3 -0.206667 1 C px + 42 -0.204288 10 C px 27 -0.199446 6 C px + 46 -0.173728 10 C px 7 -0.159392 1 C px + 16 0.149470 2 C px 51 -0.127271 12 H s + 52 -0.121918 12 H s 39 0.118652 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.356112D-01 + MO Center= 3.0D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.234841 2 C py 43 -0.224987 10 C py + 3 -0.193909 1 C px 47 -0.174324 10 C py + 17 0.161459 2 C py 35 0.159567 7 H s + 4 -0.151988 1 C py 28 -0.150581 6 C py + 37 -0.149092 8 H s 7 -0.147269 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.416036D-01 + MO Center= 5.8D-01, -3.6D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.321094 6 C pz 29 0.296391 6 C pz + 18 0.265493 2 C pz 14 0.263193 2 C pz + 32 0.190740 6 C py 28 0.176735 6 C py + 17 0.154087 2 C py 13 0.152784 2 C py + 39 0.129054 9 H s 20 0.126087 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.611862D-02 + MO Center= 5.2D-01, -3.3D-01, 2.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.543423 6 C pz 18 0.524315 2 C pz + 32 -0.324228 6 C py 14 0.318252 2 C pz + 17 0.308436 2 C py 29 -0.290922 6 C pz + 20 0.274540 3 H s 39 0.265272 9 H s + 22 -0.261713 4 H s 50 -0.255790 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.193775D-01 + MO Center= -2.2D-01, 8.1D-03, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.239327 1 C s 45 1.228266 10 C s + 24 -0.689703 5 H s 52 -0.680243 12 H s + 30 0.657352 6 C s 22 -0.629997 4 H s + 39 -0.628761 9 H s 20 -0.624498 3 H s + 50 -0.622160 11 H s 37 -0.523195 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.573014D-01 + MO Center= -2.9D-01, -1.4D-02, -1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.807714 5 H s 52 0.778212 12 H s + 46 -0.769126 10 C px 22 -0.668813 4 H s + 20 -0.649070 3 H s 39 -0.649999 9 H s + 50 -0.622811 11 H s 8 0.553500 1 C py + 35 0.475377 7 H s 7 -0.439850 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.667149D-01 + MO Center= 6.4D-01, -3.2D-01, 2.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.991868 8 H s 35 0.924820 7 H s + 32 0.636649 6 C py 45 -0.536160 10 C s + 52 -0.538139 12 H s 24 0.520770 5 H s + 6 0.516779 1 C s 8 0.499701 1 C py + 46 0.467669 10 C px 31 0.456637 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.826715D-01 + MO Center= -6.0D-01, 1.6D-01, -3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.665466 1 C s 45 -1.607741 10 C s + 24 -0.818962 5 H s 39 0.785220 9 H s + 52 0.786798 12 H s 22 -0.769763 4 H s + 20 -0.755431 3 H s 50 0.727036 11 H s + 7 -0.306909 1 C px 47 -0.301502 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.948044D-01 + MO Center= 1.1D+00, -6.0D-01, 4.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.815172 6 C s 35 -1.105570 7 H s + 37 -1.043142 8 H s 45 -0.840996 10 C s + 6 -0.784420 1 C s 52 0.724082 12 H s + 24 0.685187 5 H s 16 -0.359822 2 C px + 39 0.318629 9 H s 46 -0.288308 10 C px + + Vector 23 Occ=0.000000D+00 E= 1.970468D-01 + MO Center= -6.9D-01, 4.3D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.018456 11 H s 39 -0.935330 9 H s + 48 -0.866280 10 C pz 22 0.859939 4 H s + 20 -0.836172 3 H s 9 -0.772301 1 C pz + 47 -0.527966 10 C py 8 -0.440837 1 C py + 18 0.441049 2 C pz 30 0.344119 6 C s + + Vector 24 Occ=0.000000D+00 E= 2.027661D-01 + MO Center= -1.0D+00, 2.1D-01, -4.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.068940 3 H s 22 -1.033999 4 H s + 50 0.933777 11 H s 39 -0.899716 9 H s + 9 0.863498 1 C pz 48 -0.728965 10 C pz + 8 0.486903 1 C py 47 -0.440199 10 C py + 5 0.227266 1 C pz 7 -0.190002 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.360821D-01 + MO Center= 2.8D-01, -1.7D-01, 1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.066290 12 H s 24 1.039249 5 H s + 46 0.874908 10 C px 35 -0.769561 7 H s + 37 0.758600 8 H s 8 0.584563 1 C py + 7 -0.525491 1 C px 32 -0.501049 6 C py + 50 0.500041 11 H s 22 -0.492410 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.520598D-01 + MO Center= -2.3D-01, 2.4D-02, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.887239 2 C s 45 -1.110731 10 C s + 6 -1.076651 1 C s 47 0.962402 10 C py + 7 -0.914497 1 C px 30 -0.724216 6 C s + 8 -0.604143 1 C py 16 -0.587208 2 C px + 48 -0.496604 10 C pz 18 -0.301457 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.468846D-01 + MO Center= 2.4D-01, -1.9D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.835099 2 C py 7 1.326696 1 C px + 16 1.302011 2 C px 32 -1.160302 6 C py + 45 -1.159542 10 C s 6 1.152410 1 C s + 47 1.126286 10 C py 37 1.111712 8 H s + 35 -1.098271 7 H s 18 -0.808813 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.367346D-01 + MO Center= 1.0D+00, -5.7D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.880586 6 C s 16 -2.561467 2 C px + 31 -2.402346 6 C px 15 -2.327722 2 C s + 18 -1.256432 2 C pz 17 1.204945 2 C py + 33 -1.158914 6 C pz 32 1.109690 6 C py + 8 -0.839759 1 C py 46 0.823550 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.498299D-01 + MO Center= -3.9D-01, 9.7D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.624457 10 C px 8 0.576576 1 C py + 42 0.465350 10 C px 4 -0.458413 1 C py + 23 0.362657 5 H s 51 0.363546 12 H s + 9 -0.356380 1 C pz 47 -0.291773 10 C py + 15 -0.288540 2 C s 27 -0.287852 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.931300D-01 + MO Center= -1.1D-01, -2.5D-01, 6.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.947280 1 C px 3 -0.606602 1 C px + 32 -0.583977 6 C py 47 0.556046 10 C py + 31 -0.444196 6 C px 46 -0.413352 10 C px + 48 -0.403817 10 C pz 43 -0.377497 10 C py + 16 0.362740 2 C px 17 0.325610 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.023689D-01 + MO Center= 3.6D-01, -2.6D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.551623 6 C pz 9 0.512201 1 C pz + 33 0.492259 6 C pz 14 -0.465889 2 C pz + 48 0.460015 10 C pz 47 0.365041 10 C py + 28 -0.304169 6 C py 13 -0.285925 2 C py + 32 0.287264 6 C py 5 -0.269751 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.127436D-01 + MO Center= 2.3D-03, 1.4D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.880301 10 C py 16 0.873990 2 C px + 7 0.696783 1 C px 15 -0.684957 2 C s + 43 0.577452 10 C py 8 0.573703 1 C py + 30 -0.525892 6 C s 48 0.528336 10 C pz + 3 -0.515501 1 C px 18 0.463934 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.694649D-01 + MO Center= -3.5D-01, 8.8D-02, -1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.892344 10 C pz 9 0.866811 1 C pz + 44 0.531628 10 C pz 8 0.528796 1 C py + 47 -0.529825 10 C py 5 -0.509736 1 C pz + 19 0.326606 3 H s 21 -0.325334 4 H s + 38 -0.315779 9 H s 49 0.308885 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.144241D-01 + MO Center= 7.2D-01, -3.8D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.831122 6 C pz 29 -0.718102 6 C pz + 32 0.494323 6 C py 18 -0.483110 2 C pz + 28 -0.428682 6 C py 14 0.418654 2 C pz + 17 -0.335356 2 C py 13 0.265817 2 C py + 49 0.257829 11 H s 38 -0.253077 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.447450D-01 + MO Center= -4.3D-02, -4.2D-02, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.008161 2 C py 47 0.777130 10 C py + 16 0.764285 2 C px 7 0.751316 1 C px + 13 -0.592641 2 C py 8 0.528918 1 C py + 48 -0.449983 10 C pz 12 -0.435667 2 C px + 18 -0.437607 2 C pz 51 -0.402553 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.494048D-01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.650189 7 H s 36 -0.644800 8 H s + 31 0.610127 6 C px 30 0.603721 6 C s + 27 -0.469259 6 C px 12 -0.369998 2 C px + 7 0.338459 1 C px 46 0.328734 10 C px + 33 0.323479 6 C pz 32 -0.306702 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.994025D-01 + MO Center= -1.4D-01, -6.6D-02, -2.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.772360 2 C px 30 -1.471923 6 C s + 46 -1.148769 10 C px 18 1.049142 2 C pz + 17 -0.867064 2 C py 45 0.828028 10 C s + 8 0.793777 1 C py 6 0.775726 1 C s + 9 -0.741282 1 C pz 24 0.613946 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.295825D-01 + MO Center= -1.5D-01, -4.1D-02, -7.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.196894 1 C pz 48 1.202295 10 C pz + 18 -1.161587 2 C pz 8 0.836317 1 C py + 17 -0.801997 2 C py 47 0.743786 10 C py + 22 -0.587999 4 H s 50 -0.566328 11 H s + 14 0.538394 2 C pz 20 0.524813 3 H s + + Vector 39 Occ=0.000000D+00 E= 9.708888D-01 + MO Center= -5.8D-01, 1.9D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.976531 2 C px 30 -0.741765 6 C s + 46 -0.551027 10 C px 38 0.507190 9 H s + 19 0.494990 3 H s 21 0.491941 4 H s + 49 0.485164 11 H s 18 0.439726 2 C pz + 8 0.406300 1 C py 17 -0.403448 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942968D-01 + MO Center= 8.4D-02, -1.1D-01, 2.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.340428 10 C px 17 -1.065680 2 C py + 8 0.906750 1 C py 52 -0.796760 12 H s + 24 0.777870 5 H s 16 -0.742458 2 C px + 9 -0.722565 1 C pz 6 -0.711770 1 C s + 37 -0.711047 8 H s 45 0.703435 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.041956D+00 + MO Center= -7.5D-01, 2.4D-01, -3.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.692934 2 C pz 20 0.664847 3 H s + 22 -0.633777 4 H s 39 0.636717 9 H s + 50 -0.633228 11 H s 19 -0.576166 3 H s + 21 0.567740 4 H s 38 -0.559550 9 H s + 49 0.557787 11 H s 14 -0.387121 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053010D+00 + MO Center= 9.5D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.458472 6 C py 35 1.326062 7 H s + 37 -1.315454 8 H s 31 0.989267 6 C px + 46 -0.736309 10 C px 28 -0.720852 6 C py + 33 -0.639827 6 C pz 8 -0.516497 1 C py + 24 -0.503419 5 H s 27 -0.493604 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.075273D+00 + MO Center= -1.0D+00, 4.0D-01, -5.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.977205 9 H s 20 0.959391 3 H s + 50 0.958187 11 H s 22 -0.948487 4 H s + 38 0.600215 9 H s 9 0.581297 1 C pz + 19 -0.581592 3 H s 48 -0.582876 10 C pz + 49 -0.583107 11 H s 21 0.577071 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087911D+00 + MO Center= -1.8D-01, -2.5D-01, 6.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.828404 5 H s 51 -0.702355 12 H s + 24 -0.629603 5 H s 32 -0.586553 6 C py + 17 -0.573588 2 C py 46 0.486958 10 C px + 52 0.479039 12 H s 31 -0.430898 6 C px + 7 -0.419959 1 C px 16 -0.341058 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110972D+00 + MO Center= 3.8D-01, -8.2D-02, 7.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.958201 12 H s 24 0.917248 5 H s + 51 -0.811385 12 H s 23 -0.709067 5 H s + 35 -0.628448 7 H s 31 0.615910 6 C px + 37 -0.616606 8 H s 30 0.411511 6 C s + 27 -0.394940 6 C px 6 -0.352390 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.143601D+00 + MO Center= -6.5D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.860620 12 H s 8 0.811678 1 C py + 24 0.791535 5 H s 47 0.753954 10 C py + 46 0.647961 10 C px 45 0.558035 10 C s + 6 -0.550561 1 C s 49 0.490585 11 H s + 38 0.482982 9 H s 21 -0.478984 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167606D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.766315 2 C px 30 -1.675714 6 C s + 31 1.435798 6 C px 18 1.362658 2 C pz + 17 -1.325510 2 C py 37 -0.739242 8 H s + 35 -0.731736 7 H s 15 0.703415 2 C s + 45 0.678029 10 C s 6 0.673908 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.422280D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.269593 6 C s 26 -1.245232 6 C s + 11 -0.933178 2 C s 15 0.915690 2 C s + 16 -0.791543 2 C px 37 -0.616800 8 H s + 35 -0.603125 7 H s 2 -0.545605 1 C s + 41 -0.545383 10 C s 45 0.543194 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.520488D+00 + MO Center= 6.6D-01, -4.0D-01, 3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.130973 2 C py 16 2.204262 2 C px + 32 -2.197815 6 C py 31 -1.506778 6 C px + 45 -1.438519 10 C s 6 1.380181 1 C s + 18 -1.386278 2 C pz 33 0.985670 6 C pz + 7 0.874377 1 C px 35 -0.751836 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745993D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.778297 6 C s 6 -1.951146 1 C s + 45 -1.855317 10 C s 15 -1.813991 2 C s + 16 -1.719734 2 C px 26 -1.319318 6 C s + 31 -0.973079 6 C px 2 0.942934 1 C s + 41 0.938630 10 C s 18 -0.790574 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912539D+00 + MO Center= 3.6D-02, -9.0D-02, 1.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.977196 2 C s 45 -2.723139 10 C s + 6 -2.658595 1 C s 30 -2.197307 6 C s + 11 -1.624781 2 C s 41 0.972210 10 C s + 2 0.939760 1 C s 7 -0.612416 1 C px + 31 0.604777 6 C px 52 0.496044 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034795D+00 + MO Center= -5.2D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.090767 1 C s 45 -4.061454 10 C s + 17 2.282179 2 C py 16 1.590169 2 C px + 2 -1.495054 1 C s 41 1.484716 10 C s + 18 -1.008342 2 C pz 32 -0.862899 6 C py + 7 0.760359 1 C px 47 0.750424 10 C py + + + center of mass + -------------- + x = 0.15838068 y = -0.23193828 z = 0.07128509 + + moments of inertia (a.u.) + ------------------ + 215.206442111976 -23.689767433917 -23.812557915161 + -23.689767433917 250.032737040237 78.437936680725 + -23.812557915161 78.437936680725 339.458236049645 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.164889 -2.012846 -2.012846 3.860802 + 1 0 1 0 0.071276 3.478450 3.478450 -6.885625 + 1 0 0 1 -0.082910 -0.874614 -0.874614 1.666317 + + 2 2 0 0 -19.092116 -70.564019 -70.564019 122.035921 + 2 1 1 0 0.348961 -7.318521 -7.318521 14.986003 + 2 1 0 1 0.192464 -7.190135 -7.190135 14.572735 + 2 0 2 0 -19.452751 -60.747240 -60.747240 102.041728 + 2 0 1 1 -0.772044 24.569275 24.569275 -49.910593 + 2 0 0 2 -20.390695 -32.074862 -32.074862 43.759029 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.237471 -1.572945 0.348073 0.004114 0.002075 -0.001311 + 2 C 0.317220 -0.307933 0.160601 -0.001256 -0.000717 0.000012 + 3 H -2.995008 -2.006358 -1.540097 -0.001383 -0.000689 -0.000836 + 4 H -3.612036 -0.318613 1.278525 -0.001318 0.000646 0.000503 + 5 H -2.132869 -3.338497 1.425349 -0.000136 -0.000944 0.000437 + 6 C 2.404219 -1.283025 1.175179 -0.000311 0.002411 -0.001935 + 7 H 2.357524 -3.049058 2.214977 -0.001084 0.000750 -0.000320 + 8 H 4.220733 -0.348915 1.003580 -0.000584 0.000029 -0.000427 + 9 H -0.292899 1.794494 -3.245575 -0.001039 -0.002591 -0.001996 + 10 C 0.353958 2.145339 -1.294629 0.004629 -0.000849 0.005392 + 11 H -0.954172 3.517662 -0.445153 -0.000637 0.000135 0.000593 + 12 H 2.241970 2.975041 -1.360635 -0.000994 -0.000257 -0.000113 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 9 energy= -156.373064 + string: sum0,sum0_old= 3.7978597153490966E-003 6.1976544007902850E-003 1 T 1.0000000000000000 2 + string: gmax,grms,xrms,xmax= 1.6703686521766764E-002 3.2480163670175915E-003 1.5266244331692030E-002 0.25216540186697139 +@zts 2 0.015266 0.252165 -156.3659875 -156.3712890 -156.3732425 -156.3659875 -156.3706586 78.0 + string: Path Energy # 2 + string: 1 -156.36598746779262 + string: 2 -156.36861229545235 + string: 3 -156.36931394779941 + string: 4 -156.36988095985822 + string: 5 -156.37055517039300 + string: 6 -156.37128900623748 + string: 7 -156.37201083567396 + string: 8 -156.37262949132719 + string: 9 -156.37306392719671 + string: 10 -156.37324254913509 + string: iteration # 3 + string: Fixed Point step + string: = 6.3117996326222232E-004 + string: = 2.3134997291783472E-003 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 78.1 + Time prior to 1st pass: 78.1 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3689070218 -2.76D+02 2.20D-04 1.09D-04 78.1 + d= 0,ls=0.0,diis 2 -156.3689223226 -1.53D-05 1.31D-04 2.49D-05 78.2 + d= 0,ls=0.0,diis 3 -156.3689232014 -8.79D-07 7.19D-05 1.83D-05 78.2 + d= 0,ls=0.0,diis 4 -156.3689254809 -2.28D-06 1.55D-05 1.49D-06 78.3 + d= 0,ls=0.0,diis 5 -156.3689256776 -1.97D-07 1.26D-06 3.83D-09 78.3 + + + Total DFT energy = -156.368925677561 + One electron energy = -445.889270800170 + Coulomb energy = 194.219391705882 + Exchange-Corr. energy = -24.602185275329 + Nuclear repulsion energy = 119.903138692057 + + Numeric. integr. density = 31.999994455417 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012665D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985289 2 C s 11 0.110239 2 C s + 15 -0.096451 2 C s 30 0.033720 6 C s + 1 -0.029263 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011433D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 7.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.982525 1 C s 2 0.112330 1 C s + 6 -0.095092 1 C s 40 -0.082716 10 C s + 10 0.026936 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011111D+01 + MO Center= 1.9D-01, 1.1D+00, -6.3D-01, r^2= 7.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.982548 10 C s 41 0.112092 10 C s + 45 -0.093699 10 C s 1 0.081325 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009865D+01 + MO Center= 1.3D+00, -6.9D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985177 6 C s 26 0.106623 6 C s + 30 -0.081844 6 C s 15 0.025794 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.073418D-01 + MO Center= 1.3D-01, -1.0D-01, 5.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332724 2 C s 45 0.247102 10 C s + 6 0.228023 1 C s 30 0.195207 6 C s + 11 0.171432 2 C s 10 -0.162764 2 C s + 26 0.112183 6 C s 40 -0.103513 10 C s + 41 0.102409 10 C s 25 -0.101559 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.909194D-01 + MO Center= -5.7D-01, -1.0D-01, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.511242 1 C s 45 -0.405566 10 C s + 1 -0.167015 1 C s 2 0.157874 1 C s + 40 0.132165 10 C s 41 -0.124038 10 C s + 12 -0.102128 2 C px 23 0.101302 5 H s + 13 -0.100636 2 C py 19 0.094010 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.785850D-01 + MO Center= 5.1D-01, -1.1D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414476 6 C s 45 -0.356131 10 C s + 6 -0.209248 1 C s 26 0.172538 6 C s + 25 -0.164118 6 C s 12 0.151756 2 C px + 40 0.116041 10 C s 41 -0.111042 10 C s + 13 -0.098610 2 C py 34 0.097892 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.178448D-01 + MO Center= 4.3D-01, -2.7D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470695 2 C s 30 -0.278306 6 C s + 45 -0.200210 10 C s 6 -0.187434 1 C s + 27 -0.179177 6 C px 3 0.147748 1 C px + 43 -0.143729 10 C py 11 0.137527 2 C s + 10 -0.134098 2 C s 36 -0.126080 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.520826D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225816 6 C py 3 -0.163782 1 C px + 34 -0.159560 7 H s 32 0.141995 6 C py + 13 0.136667 2 C py 12 0.135254 2 C px + 36 0.133329 8 H s 35 -0.127745 7 H s + 43 -0.124787 10 C py 42 0.120201 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.442645D-01 + MO Center= 2.1D-01, -1.5D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.193776 6 C px 4 0.186176 1 C py + 42 -0.180066 10 C px 12 -0.177221 2 C px + 51 -0.150345 12 H s 23 -0.148705 5 H s + 30 0.141125 6 C s 43 -0.137335 10 C py + 8 0.132403 1 C py 46 -0.132244 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.360667D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.234850 10 C pz 38 -0.169222 9 H s + 48 0.169027 10 C pz 5 0.159515 1 C pz + 39 -0.150707 9 H s 4 0.143947 1 C py + 21 0.129333 4 H s 49 0.127768 11 H s + 43 0.123884 10 C py 22 0.117757 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.873642D-01 + MO Center= -8.5D-01, -1.1D-02, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278613 1 C pz 9 0.223023 1 C pz + 19 -0.192912 3 H s 44 -0.188584 10 C pz + 20 -0.178960 3 H s 21 0.150958 4 H s + 48 -0.151510 10 C pz 38 0.146283 9 H s + 43 -0.146718 10 C py 49 -0.142487 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.702332D-01 + MO Center= -3.2D-01, -5.7D-01, 2.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209561 1 C py 23 -0.196377 5 H s + 27 -0.195261 6 C px 24 -0.183939 5 H s + 3 -0.170379 1 C px 8 0.170937 1 C py + 36 -0.143743 8 H s 37 -0.143244 8 H s + 5 -0.142255 1 C pz 42 0.141851 10 C px + + Vector 14 Occ=2.000000D+00 E=-3.593702D-01 + MO Center= 2.0D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271625 10 C px 12 -0.233932 2 C px + 46 0.226484 10 C px 51 0.185311 12 H s + 52 0.184984 12 H s 3 0.180879 1 C px + 27 0.158068 6 C px 16 -0.145388 2 C px + 50 -0.141057 11 H s 7 0.138980 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.334311D-01 + MO Center= 3.0D-01, -1.9D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.257391 2 C py 43 -0.219173 10 C py + 17 0.178511 2 C py 44 0.173260 10 C pz + 3 -0.167525 1 C px 35 0.167655 7 H s + 47 -0.167651 10 C py 4 -0.158828 1 C py + 28 -0.155664 6 C py 34 0.150970 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407751D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328541 6 C pz 29 0.302503 6 C pz + 18 0.282778 2 C pz 14 0.273781 2 C pz + 32 0.185219 6 C py 28 0.174499 6 C py + 13 0.133911 2 C py 17 0.133706 2 C py + 39 0.134270 9 H s 20 0.127850 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.757151D-02 + MO Center= 5.1D-01, -3.6D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.550316 6 C pz 18 0.538117 2 C pz + 20 0.344075 3 H s 14 0.327020 2 C pz + 32 -0.321187 6 C py 17 0.294137 2 C py + 29 -0.289552 6 C pz 39 0.289336 9 H s + 22 -0.214809 4 H s 50 -0.202559 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.175786D-01 + MO Center= -2.4D-01, 7.0D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.234565 1 C s 45 1.217471 10 C s + 22 -0.667178 4 H s 39 -0.659457 9 H s + 50 -0.641318 11 H s 30 0.637296 6 C s + 52 -0.636872 12 H s 24 -0.633693 5 H s + 20 -0.628206 3 H s 37 -0.529337 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.547523D-01 + MO Center= -4.2D-02, 1.6D-01, -1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.854755 12 H s 24 0.796436 5 H s + 46 -0.791491 10 C px 50 -0.661024 11 H s + 39 -0.657665 9 H s 22 -0.587049 4 H s + 37 0.553148 8 H s 8 0.490715 1 C py + 20 -0.471432 3 H s 30 -0.447193 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.683930D-01 + MO Center= 5.4D-01, -5.2D-01, 4.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.007404 7 H s 37 -0.933204 8 H s + 24 0.704119 5 H s 32 0.677279 6 C py + 8 0.612879 1 C py 52 -0.488329 12 H s + 22 -0.405684 4 H s 50 0.401498 11 H s + 46 0.399365 10 C px 31 0.392335 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.827426D-01 + MO Center= -7.3D-01, 9.6D-02, -3.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.774468 1 C s 45 -1.532839 10 C s + 22 -0.863820 4 H s 20 -0.837682 3 H s + 39 0.809017 9 H s 24 -0.736580 5 H s + 52 0.699307 12 H s 50 0.683422 11 H s + 7 -0.310834 1 C px 48 0.249095 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.902341D-01 + MO Center= 1.3D-03, -4.2D-02, -2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.049439 6 C s 39 0.894224 9 H s + 50 -0.735083 11 H s 20 0.697277 3 H s + 37 -0.679544 8 H s 22 -0.641990 4 H s + 35 -0.637360 7 H s 48 0.628349 10 C pz + 8 0.521784 1 C py 45 -0.520820 10 C s + + Vector 23 Occ=0.000000D+00 E= 1.992738D-01 + MO Center= 3.2D-01, -2.1D-01, 3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.484418 6 C s 35 -0.914399 7 H s + 45 -0.835290 10 C s 37 -0.804817 8 H s + 22 0.687343 4 H s 52 0.665674 12 H s + 9 -0.645563 1 C pz 20 -0.607064 3 H s + 50 0.607252 11 H s 6 -0.538196 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.067261D-01 + MO Center= -8.5D-01, 2.6D-01, -5.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.078122 3 H s 39 -0.988792 9 H s + 50 0.989135 11 H s 22 -0.861448 4 H s + 9 0.852781 1 C pz 48 -0.785409 10 C pz + 47 -0.507049 10 C py 8 0.333655 1 C py + 45 -0.293062 10 C s 52 0.260208 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354956D-01 + MO Center= 2.2D-01, -1.9D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.063436 5 H s 52 -1.015131 12 H s + 35 -0.829796 7 H s 46 0.820032 10 C px + 37 0.694953 8 H s 8 0.669410 1 C py + 45 0.598434 10 C s 22 -0.591323 4 H s + 50 0.566856 11 H s 32 -0.485871 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.561423D-01 + MO Center= -2.5D-01, -3.2D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.877369 2 C s 6 -1.100044 1 C s + 45 -1.092068 10 C s 7 -0.997763 1 C px + 47 0.986557 10 C py 30 -0.741208 6 C s + 16 -0.604659 2 C px 8 -0.538638 1 C py + 46 0.367942 10 C px 48 -0.369194 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.455135D-01 + MO Center= 2.9D-01, -1.3D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.792892 2 C py 16 1.365214 2 C px + 7 1.280596 1 C px 32 -1.221801 6 C py + 45 -1.220511 10 C s 37 1.154076 8 H s + 47 1.139842 10 C py 6 1.133479 1 C s + 35 -1.096434 7 H s 18 -0.761324 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331681D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.930108 6 C s 16 -2.592394 2 C px + 31 -2.438643 6 C px 15 -2.323196 2 C s + 17 1.279526 2 C py 32 1.157374 6 C py + 18 -1.151440 2 C pz 33 -0.979860 6 C pz + 8 -0.853189 1 C py 46 0.818328 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.511615D-01 + MO Center= -4.1D-01, 1.0D-01, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587060 10 C px 8 0.570183 1 C py + 42 0.459975 10 C px 4 -0.455540 1 C py + 9 -0.364552 1 C pz 23 0.364231 5 H s + 47 -0.355614 10 C py 51 0.356457 12 H s + 15 -0.311627 2 C s 27 -0.300694 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.901900D-01 + MO Center= -3.8D-01, -5.8D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.077069 1 C px 3 -0.709169 1 C px + 16 0.646749 2 C px 32 -0.552941 6 C py + 46 -0.447789 10 C px 31 -0.414259 6 C px + 6 0.365273 1 C s 48 -0.341687 10 C pz + 27 0.326150 6 C px 15 -0.319482 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.058347D-01 + MO Center= 4.1D-01, -6.5D-02, 5.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.808216 10 C py 29 -0.609744 6 C pz + 9 0.566688 1 C pz 33 0.559441 6 C pz + 43 -0.439180 10 C py 14 -0.392637 2 C pz + 17 0.375301 2 C py 16 -0.293631 2 C px + 49 -0.281335 11 H s 5 -0.276721 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.183284D-01 + MO Center= 1.9D-01, 2.5D-01, -5.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.720752 10 C py 16 0.710493 2 C px + 48 0.646335 10 C pz 8 0.604142 1 C py + 15 -0.567055 2 C s 43 0.517595 10 C py + 44 -0.483477 10 C pz 7 0.480964 1 C px + 30 -0.442634 6 C s 18 0.418990 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.683866D-01 + MO Center= -2.9D-01, 1.5D-01, -9.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.926924 10 C pz 9 -0.734265 1 C pz + 47 0.610702 10 C py 44 -0.587860 10 C pz + 8 -0.576290 1 C py 5 0.456107 1 C pz + 19 -0.341777 3 H s 38 0.335687 9 H s + 4 0.314854 1 C py 18 -0.310805 2 C pz + + Vector 34 Occ=0.000000D+00 E= 8.164340D-01 + MO Center= 5.9D-01, -2.3D-01, 3.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.683229 6 C pz 29 -0.600049 6 C pz + 17 -0.592387 2 C py 32 0.539766 6 C py + 16 0.532377 2 C px 30 -0.515813 6 C s + 28 -0.477756 6 C py 48 -0.459566 10 C pz + 14 0.328828 2 C pz 9 -0.314016 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.429618D-01 + MO Center= 3.9D-01, -5.0D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.853260 2 C px 17 0.718971 2 C py + 13 -0.638258 2 C py 47 0.622203 10 C py + 30 -0.588920 6 C s 8 0.531162 1 C py + 34 0.468191 7 H s 48 -0.434384 10 C pz + 9 -0.414669 1 C pz 6 0.386536 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.523574D-01 + MO Center= 9.1D-01, -4.6D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.643881 1 C px 36 -0.645528 8 H s + 12 -0.592430 2 C px 17 0.475285 2 C py + 31 0.475376 6 C px 16 0.470533 2 C px + 30 0.455571 6 C s 34 -0.435495 7 H s + 27 -0.404896 6 C px 46 0.338595 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.820169D-01 + MO Center= -1.2D-01, -3.5D-01, 2.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.534614 2 C pz 9 -1.008228 1 C pz + 16 0.994622 2 C px 30 -0.950547 6 C s + 45 0.746491 10 C s 46 -0.712801 10 C px + 14 -0.624523 2 C pz 17 -0.583657 2 C py + 6 0.560739 1 C s 7 -0.513024 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.319730D-01 + MO Center= -1.9D-01, -3.7D-02, -7.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.194743 1 C py 16 1.142788 2 C px + 17 -1.105542 2 C py 48 1.013485 10 C pz + 30 -0.855339 6 C s 46 -0.791899 10 C px + 9 0.743781 1 C pz 22 -0.711191 4 H s + 47 0.711296 10 C py 50 -0.694151 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.747012D-01 + MO Center= -6.6D-01, 2.9D-02, -3.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.928096 2 C px 30 -0.807687 6 C s + 18 0.671511 2 C pz 20 -0.558310 3 H s + 19 0.537602 3 H s 9 -0.531252 1 C pz + 8 0.499615 1 C py 38 0.493247 9 H s + 21 0.474112 4 H s 17 -0.470323 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.928461D-01 + MO Center= 1.8D-01, 9.2D-02, -7.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.432689 10 C px 17 -1.022188 2 C py + 16 -0.922724 2 C px 52 -0.901918 12 H s + 6 -0.778544 1 C s 9 -0.782072 1 C pz + 8 0.758796 1 C py 24 0.707450 5 H s + 37 -0.699121 8 H s 42 -0.686834 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.040870D+00 + MO Center= -6.5D-01, -2.5D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.821953 3 H s 18 0.712042 2 C pz + 19 -0.639456 3 H s 21 0.529097 4 H s + 39 0.530148 9 H s 50 -0.521375 11 H s + 22 -0.505498 4 H s 49 0.491111 11 H s + 37 -0.479312 8 H s 38 -0.467439 9 H s + + Vector 42 Occ=0.000000D+00 E= 1.055743D+00 + MO Center= 6.9D-01, -4.7D-01, 4.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.399456 6 C py 35 1.245172 7 H s + 37 -1.247747 8 H s 31 0.905886 6 C px + 46 -0.780465 10 C px 22 0.747179 4 H s + 28 -0.689016 6 C py 8 -0.586072 1 C py + 33 -0.556633 6 C pz 52 0.539538 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.082698D+00 + MO Center= -5.6D-01, 4.1D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.140057 9 H s 20 -0.908732 3 H s + 50 -0.791535 11 H s 22 0.740241 4 H s + 38 -0.740558 9 H s 19 0.523852 3 H s + 48 0.512358 10 C pz 9 -0.496380 1 C pz + 49 0.494976 11 H s 21 -0.433955 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088362D+00 + MO Center= -4.0D-01, -3.3D-01, 2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.856348 5 H s 24 -0.652705 5 H s + 51 -0.605379 12 H s 32 -0.572356 6 C py + 46 0.540730 10 C px 31 -0.484553 6 C px + 17 -0.476854 2 C py 16 -0.423667 2 C px + 21 -0.414826 4 H s 49 0.401579 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115495D+00 + MO Center= 1.2D-01, -1.6D-01, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.024803 5 H s 51 -0.758653 12 H s + 52 0.737940 12 H s 23 -0.702018 5 H s + 35 -0.617611 7 H s 30 0.550777 6 C s + 6 -0.520203 1 C s 37 -0.509801 8 H s + 31 0.473060 6 C px 16 -0.388307 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.145841D+00 + MO Center= -9.7D-02, 5.1D-01, -3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.038398 10 C py 52 -0.985538 12 H s + 17 0.703464 2 C py 6 -0.606814 1 C s + 16 -0.604937 2 C px 46 0.607463 10 C px + 50 -0.593160 11 H s 24 0.579242 5 H s + 31 -0.580047 6 C px 37 0.525792 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.163729D+00 + MO Center= 9.5D-03, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.626009 2 C px 30 -1.595835 6 C s + 31 1.388336 6 C px 17 -1.290116 2 C py + 18 1.144448 2 C pz 45 0.863143 10 C s + 8 0.778660 1 C py 35 -0.723326 7 H s + 12 -0.638142 2 C px 15 0.636594 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.428434D+00 + MO Center= 5.0D-01, -3.3D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.329600 6 C s 26 -1.260009 6 C s + 11 -0.928797 2 C s 15 0.883450 2 C s + 16 -0.854731 2 C px 37 -0.630366 8 H s + 35 -0.598282 7 H s 2 -0.551483 1 C s + 45 0.552151 10 C s 41 -0.528501 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.517990D+00 + MO Center= 6.7D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.094948 2 C py 32 -2.273987 6 C py + 16 2.246697 2 C px 45 -1.608344 10 C s + 31 -1.453951 6 C px 18 -1.337896 2 C pz + 6 1.307074 1 C s 33 1.039638 6 C pz + 7 0.824384 1 C px 35 -0.825049 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.753236D+00 + MO Center= 4.2D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.632606 6 C s 6 -2.205754 1 C s + 16 -1.840532 2 C px 45 -1.758859 10 C s + 15 -1.633046 2 C s 26 -1.284846 6 C s + 2 0.988293 1 C s 41 0.970193 10 C s + 31 -0.831999 6 C px 32 0.738087 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.903985D+00 + MO Center= 1.4D-01, -2.8D-03, 3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.115745 2 C s 45 -2.936765 10 C s + 30 -2.405158 6 C s 6 -2.234001 1 C s + 11 -1.652848 2 C s 41 1.041261 10 C s + 2 0.777475 1 C s 31 0.658301 6 C px + 47 0.570597 10 C py 7 -0.546468 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044481D+00 + MO Center= -5.8D-01, 8.1D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.261216 1 C s 45 -3.839079 10 C s + 17 2.192244 2 C py 16 1.652698 2 C px + 2 -1.554752 1 C s 41 1.438396 10 C s + 18 -0.865466 2 C pz 7 0.799335 1 C px + 32 -0.793706 6 C py 47 0.768655 10 C py + + + center of mass + -------------- + x = 0.16086306 y = -0.23351627 z = 0.11167875 + + moments of inertia (a.u.) + ------------------ + 208.891643117932 -23.229983739905 -22.259127146845 + -23.229983739905 247.812161541403 74.128406041326 + -22.259127146845 74.128406041326 340.326140979317 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160224 -2.090014 -2.090014 4.019804 + 1 0 1 0 0.046006 3.551165 3.551165 -7.056323 + 1 0 0 1 -0.108270 -1.460844 -1.460844 2.813418 + + 2 2 0 0 -19.126352 -71.319733 -71.319733 123.513114 + 2 1 1 0 0.385285 -7.191476 -7.191476 14.768237 + 2 1 0 1 0.062101 -6.772534 -6.772534 13.607168 + 2 0 2 0 -19.462027 -60.141460 -60.141460 100.820894 + 2 0 1 1 -0.550680 23.307762 23.307762 -47.166204 + 2 0 0 2 -20.503436 -30.669905 -30.669905 40.836373 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260059 -1.549362 0.356948 0.001725 0.001642 -0.002720 + 2 C 0.302008 -0.281434 0.274881 -0.001018 0.000873 -0.000853 + 3 H -2.904553 -2.077906 -1.555390 -0.002952 -0.001650 -0.002089 + 4 H -3.693939 -0.266313 1.138762 -0.000790 0.000918 -0.000760 + 5 H -2.186092 -3.262693 1.507529 0.001646 0.000928 -0.000737 + 6 C 2.418148 -1.310109 1.149532 -0.000128 0.001026 -0.006387 + 7 H 2.392387 -3.078623 2.168166 -0.003001 0.004413 -0.000506 + 8 H 4.213088 -0.346767 0.910040 -0.001175 0.001935 -0.002478 + 9 H 0.005792 1.463166 -3.137888 0.005046 -0.016453 0.004771 + 10 C 0.374289 2.136379 -1.205930 0.000691 0.001898 0.004252 + 11 H -1.042892 3.494876 -0.514896 0.000528 0.003159 0.007667 + 12 H 2.229697 3.045088 -1.155489 -0.000573 0.001311 -0.000162 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 2 energy= -156.368926 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 78.5 + Time prior to 1st pass: 78.5 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3701191518 -2.76D+02 4.38D-04 4.18D-04 78.6 + d= 0,ls=0.0,diis 2 -156.3701737803 -5.46D-05 2.57D-04 1.03D-04 78.6 + d= 0,ls=0.0,diis 3 -156.3701787746 -4.99D-06 1.38D-04 6.44D-05 78.7 + d= 0,ls=0.0,diis 4 -156.3701866406 -7.87D-06 3.18D-05 6.25D-06 78.7 + d= 0,ls=0.0,diis 5 -156.3701874667 -8.26D-07 2.38D-06 1.25D-08 78.8 + + + Total DFT energy = -156.370187466701 + One electron energy = -445.788048552635 + Coulomb energy = 194.165747676533 + Exchange-Corr. energy = -24.598821685530 + Nuclear repulsion energy = 119.850935094931 + + Numeric. integr. density = 31.999992091327 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012684D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985237 2 C s 11 0.110204 2 C s + 15 -0.096459 2 C s 30 0.033720 6 C s + 1 -0.030225 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011483D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.983033 1 C s 2 0.112328 1 C s + 6 -0.094890 1 C s 40 -0.075963 10 C s + 10 0.028007 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011133D+01 + MO Center= 1.9D-01, 1.1D+00, -6.3D-01, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983072 10 C s 41 0.112143 10 C s + 45 -0.093769 10 C s 1 0.074534 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009918D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985168 6 C s 26 0.106617 6 C s + 30 -0.081888 6 C s 15 0.025862 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.070871D-01 + MO Center= 1.3D-01, -1.1D-01, 5.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332650 2 C s 45 0.245184 10 C s + 6 0.229214 1 C s 30 0.196041 6 C s + 11 0.171944 2 C s 10 -0.162933 2 C s + 26 0.112600 6 C s 40 -0.102937 10 C s + 25 -0.101968 6 C s 41 0.102001 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.905114D-01 + MO Center= -5.7D-01, -9.7D-02, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.509639 1 C s 45 -0.406251 10 C s + 1 -0.166693 1 C s 2 0.157700 1 C s + 40 0.132433 10 C s 41 -0.124367 10 C s + 12 -0.102579 2 C px 13 -0.100726 2 C py + 23 0.100842 5 H s 19 0.093708 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787006D-01 + MO Center= 5.0D-01, -1.0D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414135 6 C s 45 -0.357647 10 C s + 6 -0.210296 1 C s 26 0.172081 6 C s + 25 -0.163641 6 C s 12 0.151851 2 C px + 40 0.116472 10 C s 41 -0.111403 10 C s + 13 -0.097809 2 C py 34 0.097456 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.181675D-01 + MO Center= 4.3D-01, -2.7D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469839 2 C s 30 -0.278946 6 C s + 45 -0.198482 10 C s 6 -0.188252 1 C s + 27 -0.178352 6 C px 3 0.147624 1 C px + 43 -0.143335 10 C py 11 0.137766 2 C s + 10 -0.134105 2 C s 36 -0.126029 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.528633D-01 + MO Center= 4.6D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.229717 6 C py 3 -0.165596 1 C px + 34 -0.162151 7 H s 32 0.144902 6 C py + 13 0.139465 2 C py 12 0.138211 2 C px + 36 0.130932 8 H s 35 -0.129056 7 H s + 42 0.126380 10 C px 29 -0.115442 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.441620D-01 + MO Center= 2.1D-01, -1.5D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.199477 6 C px 4 0.190983 1 C py + 42 -0.180051 10 C px 12 -0.173713 2 C px + 23 -0.149643 5 H s 51 -0.149810 12 H s + 30 0.140735 6 C s 8 0.136316 1 C py + 43 -0.134280 10 C py 46 -0.132373 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.340176D-01 + MO Center= -4.6D-01, 2.7D-01, -3.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.227795 10 C pz 5 0.176627 1 C pz + 48 0.165523 10 C pz 38 -0.162722 9 H s + 39 -0.147041 9 H s 4 0.136145 1 C py + 9 0.129972 1 C pz 43 0.130250 10 C py + 21 0.129052 4 H s 49 0.129534 11 H s + + Vector 12 Occ=2.000000D+00 E=-3.854176D-01 + MO Center= -8.2D-01, 5.7D-02, -3.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.270058 1 C pz 9 0.216902 1 C pz + 44 -0.198543 10 C pz 19 -0.187395 3 H s + 20 -0.174338 3 H s 48 -0.159772 10 C pz + 21 0.150849 4 H s 38 0.150312 9 H s + 43 -0.148270 10 C py 49 -0.147735 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.700842D-01 + MO Center= -3.1D-01, -5.6D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209234 1 C py 23 -0.196892 5 H s + 27 -0.189039 6 C px 24 -0.184990 5 H s + 8 0.170576 1 C py 3 -0.165675 1 C px + 42 0.148976 10 C px 5 -0.145452 1 C pz + 36 -0.142974 8 H s 37 -0.141632 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.610576D-01 + MO Center= 2.0D-01, 4.9D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.265524 10 C px 12 -0.236029 2 C px + 46 0.221794 10 C px 3 0.183585 1 C px + 51 0.180404 12 H s 52 0.178372 12 H s + 27 0.163464 6 C px 16 -0.147871 2 C px + 7 0.140581 1 C px 50 -0.136363 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.342632D-01 + MO Center= 2.9D-01, -2.0D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.254802 2 C py 43 -0.222388 10 C py + 17 0.175803 2 C py 3 -0.169863 1 C px + 47 -0.170171 10 C py 35 0.166402 7 H s + 44 0.165747 10 C pz 4 -0.159880 1 C py + 28 -0.155719 6 C py 34 0.150020 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.410488D-01 + MO Center= 6.0D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328911 6 C pz 29 0.302994 6 C pz + 18 0.279248 2 C pz 14 0.270931 2 C pz + 32 0.183749 6 C py 28 0.172631 6 C py + 13 0.137962 2 C py 17 0.137246 2 C py + 39 0.135107 9 H s 20 0.128009 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.708584D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551035 6 C pz 18 0.532435 2 C pz + 20 0.338011 3 H s 14 0.324867 2 C pz + 32 -0.318518 6 C py 17 0.296255 2 C py + 29 -0.290901 6 C pz 39 0.291226 9 H s + 22 -0.222696 4 H s 50 -0.208995 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.175168D-01 + MO Center= -2.4D-01, 5.1D-02, -1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.238217 1 C s 45 1.207124 10 C s + 22 -0.664553 4 H s 24 -0.647815 5 H s + 30 0.644232 6 C s 39 -0.643178 9 H s + 52 -0.646178 12 H s 50 -0.632782 11 H s + 20 -0.623074 3 H s 37 -0.532988 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.552105D-01 + MO Center= -1.0D-01, 1.2D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.840614 12 H s 24 0.785870 5 H s + 46 -0.783645 10 C px 39 -0.648415 9 H s + 50 -0.641297 11 H s 22 -0.630380 4 H s + 37 0.537998 8 H s 20 -0.520102 3 H s + 8 0.505127 1 C py 30 -0.446674 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.681178D-01 + MO Center= 5.6D-01, -4.9D-01, 4.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.984296 7 H s 37 -0.955794 8 H s + 24 0.682782 5 H s 32 0.674034 6 C py + 8 0.597724 1 C py 52 -0.497260 12 H s + 46 0.413058 10 C px 31 0.405043 6 C px + 45 -0.405059 10 C s 50 0.400960 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.825355D-01 + MO Center= -7.0D-01, 1.0D-01, -3.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.750614 1 C s 45 -1.554953 10 C s + 39 0.848247 9 H s 22 -0.823875 4 H s + 20 -0.814021 3 H s 24 -0.765567 5 H s + 52 0.698852 12 H s 50 0.677364 11 H s + 7 -0.293722 1 C px 48 0.275766 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.906901D-01 + MO Center= 5.2D-02, -6.2D-02, -2.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.097514 6 C s 39 0.868452 9 H s + 50 -0.734977 11 H s 35 -0.681888 7 H s + 37 -0.681197 8 H s 20 0.676598 3 H s + 48 0.624426 10 C pz 22 -0.593870 4 H s + 45 -0.509843 10 C s 8 0.503326 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.988988D-01 + MO Center= 2.5D-01, -2.1D-01, 3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.446032 6 C s 35 -0.902594 7 H s + 45 -0.807134 10 C s 37 -0.771252 8 H s + 22 0.695892 4 H s 9 -0.663926 1 C pz + 52 0.643676 12 H s 20 -0.630641 3 H s + 50 0.627235 11 H s 6 -0.528071 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.049919D-01 + MO Center= -8.8D-01, 2.8D-01, -4.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.055721 3 H s 50 1.000681 11 H s + 39 -0.947192 9 H s 22 -0.900475 4 H s + 9 0.839150 1 C pz 48 -0.765993 10 C pz + 47 -0.500477 10 C py 8 0.367808 1 C py + 45 -0.299345 10 C s 7 -0.246318 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.359075D-01 + MO Center= 2.6D-01, -1.6D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.041700 5 H s 52 -1.040693 12 H s + 46 0.836332 10 C px 35 -0.818543 7 H s + 37 0.721816 8 H s 8 0.649282 1 C py + 45 0.573006 10 C s 22 -0.565599 4 H s + 50 0.556320 11 H s 32 -0.496707 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.563742D-01 + MO Center= -2.4D-01, -2.1D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.894744 2 C s 45 -1.105954 10 C s + 6 -1.095019 1 C s 7 -0.991792 1 C px + 47 0.984619 10 C py 30 -0.747148 6 C s + 16 -0.599087 2 C px 8 -0.544892 1 C py + 48 -0.390807 10 C pz 18 -0.361652 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.464918D-01 + MO Center= 2.8D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.806156 2 C py 16 1.366188 2 C px + 7 1.296366 1 C px 32 -1.217297 6 C py + 45 -1.209941 10 C s 37 1.149648 8 H s + 6 1.141002 1 C s 47 1.140146 10 C py + 35 -1.091916 7 H s 18 -0.765775 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.333446D-01 + MO Center= 1.1D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.930717 6 C s 16 -2.596485 2 C px + 31 -2.435604 6 C px 15 -2.312088 2 C s + 17 1.262906 2 C py 18 -1.170855 2 C pz + 32 1.144622 6 C py 33 -0.998228 6 C pz + 8 -0.854393 1 C py 46 0.824190 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.521477D-01 + MO Center= -4.0D-01, 9.2D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587330 10 C px 8 0.563656 1 C py + 4 -0.454175 1 C py 42 0.455058 10 C px + 23 0.365950 5 H s 9 -0.360734 1 C pz + 51 0.357195 12 H s 47 -0.348972 10 C py + 27 -0.305680 6 C px 15 -0.303356 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.912773D-01 + MO Center= -3.8D-01, -5.8D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.083910 1 C px 3 -0.712481 1 C px + 16 0.634293 2 C px 32 -0.557625 6 C py + 46 -0.456186 10 C px 31 -0.419447 6 C px + 6 0.359896 1 C s 48 -0.338147 10 C pz + 15 -0.321846 2 C s 27 0.321826 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.047219D-01 + MO Center= 4.1D-01, -9.7D-02, 7.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.751614 10 C py 29 -0.608754 6 C pz + 9 0.555954 1 C pz 33 0.555791 6 C pz + 43 -0.414120 10 C py 14 -0.409987 2 C pz + 17 0.335264 2 C py 49 -0.280922 11 H s + 5 -0.274770 1 C pz 16 -0.254999 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.180891D-01 + MO Center= 2.2D-01, 3.1D-01, -8.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.769930 10 C py 16 0.724091 2 C px + 48 0.647154 10 C pz 8 0.590045 1 C py + 15 -0.576178 2 C s 43 0.544311 10 C py + 44 -0.481519 10 C pz 7 0.474337 1 C px + 30 -0.457679 6 C s 18 0.433122 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.691487D-01 + MO Center= -3.2D-01, 1.3D-01, -9.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.917972 10 C pz 9 -0.764372 1 C pz + 44 -0.579803 10 C pz 47 0.580999 10 C py + 8 -0.568899 1 C py 5 0.469854 1 C pz + 19 -0.344165 3 H s 38 0.326244 9 H s + 4 0.317982 1 C py 21 0.315615 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.164260D-01 + MO Center= 6.3D-01, -2.5D-01, 3.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.730459 6 C pz 29 -0.634646 6 C pz + 17 -0.556193 2 C py 32 0.524019 6 C py + 28 -0.459673 6 C py 16 0.443976 2 C px + 30 -0.419280 6 C s 48 -0.420114 10 C pz + 14 0.349708 2 C pz 13 0.285309 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.441340D-01 + MO Center= 3.8D-01, -1.1D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.831906 2 C px 17 0.717337 2 C py + 47 0.636855 10 C py 13 -0.620457 2 C py + 30 -0.574855 6 C s 8 0.559518 1 C py + 34 0.487816 7 H s 48 -0.461764 10 C pz + 51 -0.369821 12 H s 6 0.367581 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.514820D-01 + MO Center= 8.9D-01, -4.6D-01, 4.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.666810 1 C px 36 -0.641537 8 H s + 12 -0.583685 2 C px 17 0.518541 2 C py + 30 0.487934 6 C s 31 0.460147 6 C px + 16 0.437491 2 C px 34 -0.429945 7 H s + 27 -0.408045 6 C px 46 0.359693 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.862170D-01 + MO Center= -1.2D-01, -2.8D-01, 1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.510623 2 C pz 16 1.163016 2 C px + 30 -1.075396 6 C s 9 -1.027303 1 C pz + 46 -0.794699 10 C px 45 0.777237 10 C s + 17 -0.614211 2 C py 6 0.608288 1 C s + 14 -0.582041 2 C pz 7 -0.517804 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.310971D-01 + MO Center= -2.0D-01, -5.2D-02, -6.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.177679 1 C py 17 -1.091902 2 C py + 16 1.082217 2 C px 48 1.022865 10 C pz + 9 0.798992 1 C pz 30 -0.791986 6 C s + 46 -0.751071 10 C px 22 -0.710037 4 H s + 47 0.699497 10 C py 50 -0.673994 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.723528D-01 + MO Center= -6.4D-01, 8.0D-02, -3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.964911 2 C px 30 -0.792465 6 C s + 18 0.602800 2 C pz 19 0.533829 3 H s + 20 -0.511679 3 H s 38 0.511048 9 H s + 46 -0.507139 10 C px 21 0.479595 4 H s + 8 0.449298 1 C py 49 0.451434 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.930429D-01 + MO Center= 1.5D-01, 4.4D-02, -6.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.415524 10 C px 17 -1.034488 2 C py + 16 -0.886767 2 C px 52 -0.884820 12 H s + 9 -0.792320 1 C pz 8 0.781280 1 C py + 6 -0.762125 1 C s 24 0.731274 5 H s + 37 -0.706455 8 H s 42 -0.676233 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.039681D+00 + MO Center= -7.0D-01, 2.5D-02, -3.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.796496 3 H s 18 0.725854 2 C pz + 19 -0.636331 3 H s 39 0.556355 9 H s + 21 0.543994 4 H s 22 -0.541674 4 H s + 50 -0.533004 11 H s 49 0.503807 11 H s + 38 -0.488069 9 H s 5 -0.415409 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.054679D+00 + MO Center= 7.8D-01, -4.9D-01, 5.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.433854 6 C py 35 1.279112 7 H s + 37 -1.276105 8 H s 31 0.927890 6 C px + 46 -0.763672 10 C px 28 -0.704564 6 C py + 22 0.693647 4 H s 33 -0.581111 6 C pz + 8 -0.563345 1 C py 52 0.520373 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079440D+00 + MO Center= -7.0D-01, 4.1D-01, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.115978 9 H s 20 -0.930826 3 H s + 50 -0.854597 11 H s 22 0.797889 4 H s + 38 -0.713810 9 H s 49 0.544542 11 H s + 9 -0.539045 1 C pz 48 0.537785 10 C pz + 19 0.532379 3 H s 21 -0.481830 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.089784D+00 + MO Center= -3.7D-01, -4.8D-01, 2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.904281 5 H s 24 -0.714143 5 H s + 51 -0.606036 12 H s 17 -0.566249 2 C py + 32 -0.558099 6 C py 46 0.530794 10 C px + 31 -0.471785 6 C px 7 -0.449366 1 C px + 16 -0.394689 2 C px 45 0.344152 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.114633D+00 + MO Center= 3.1D-01, 1.2D-02, 4.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.949942 5 H s 52 0.840873 12 H s + 51 -0.823727 12 H s 23 -0.642682 5 H s + 35 -0.628661 7 H s 37 -0.553041 8 H s + 31 0.509744 6 C px 30 0.497831 6 C s + 6 -0.494354 1 C s 32 -0.405806 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.146075D+00 + MO Center= -3.5D-01, 5.0D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.971109 10 C py 52 -0.960826 12 H s + 8 0.650469 1 C py 24 0.652498 5 H s + 46 0.651487 10 C px 6 -0.604341 1 C s + 50 -0.577209 11 H s 38 0.522866 9 H s + 49 0.523908 11 H s 17 0.514263 2 C py + + Vector 47 Occ=0.000000D+00 E= 1.163743D+00 + MO Center= 1.2D-01, -2.8D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.706217 2 C px 30 -1.647766 6 C s + 31 1.449486 6 C px 17 -1.358579 2 C py + 18 1.229041 2 C pz 45 0.812063 10 C s + 35 -0.747814 7 H s 8 0.710402 1 C py + 37 -0.679979 8 H s 12 -0.657470 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.426182D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.308666 6 C s 26 -1.252516 6 C s + 11 -0.931783 2 C s 15 0.892699 2 C s + 16 -0.848724 2 C px 37 -0.628632 8 H s + 35 -0.594427 7 H s 45 0.566617 10 C s + 2 -0.550603 1 C s 41 -0.537226 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.520931D+00 + MO Center= 6.6D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.100565 2 C py 32 -2.279833 6 C py + 16 2.256979 2 C px 45 -1.593166 10 C s + 31 -1.460072 6 C px 18 -1.334779 2 C pz + 6 1.303087 1 C s 33 1.033703 6 C pz + 7 0.834688 1 C px 35 -0.823669 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.751684D+00 + MO Center= 4.4D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.687121 6 C s 6 -2.177899 1 C s + 16 -1.867516 2 C px 45 -1.756175 10 C s + 15 -1.676005 2 C s 26 -1.295556 6 C s + 2 0.973751 1 C s 41 0.965657 10 C s + 31 -0.851437 6 C px 32 0.724189 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907254D+00 + MO Center= 1.2D-01, -2.6D-02, 3.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.102623 2 C s 45 -2.889612 10 C s + 30 -2.365216 6 C s 6 -2.336113 1 C s + 11 -1.649223 2 C s 41 1.025837 10 C s + 2 0.812118 1 C s 31 0.660325 6 C px + 7 -0.567382 1 C px 47 0.553769 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.043286D+00 + MO Center= -5.7D-01, 9.8D-02, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.218614 1 C s 45 -3.891822 10 C s + 17 2.214726 2 C py 16 1.644080 2 C px + 2 -1.542724 1 C s 41 1.448179 10 C s + 18 -0.893200 2 C pz 32 -0.820483 6 C py + 7 0.788210 1 C px 47 0.768687 10 C py + + + center of mass + -------------- + x = 0.16100212 y = -0.23121411 z = 0.11296261 + + moments of inertia (a.u.) + ------------------ + 209.343199587252 -23.408625250047 -22.809583378972 + -23.408625250047 248.166961851976 74.466473171378 + -22.809583378972 74.466473171378 340.053869802375 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161766 -2.077502 -2.077502 3.993239 + 1 0 1 0 0.046406 3.505676 3.505676 -6.964947 + 1 0 0 1 -0.109259 -1.476946 -1.476946 2.844633 + + 2 2 0 0 -19.101996 -71.270460 -71.270460 123.438924 + 2 1 1 0 0.380795 -7.241055 -7.241055 14.862905 + 2 1 0 1 0.085316 -6.942826 -6.942826 13.970967 + 2 0 2 0 -19.464355 -60.136212 -60.136212 100.808070 + 2 0 1 1 -0.593087 23.432195 23.432195 -47.457476 + 2 0 0 2 -20.510632 -30.857350 -30.857350 41.204068 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.255946 -1.549872 0.356660 0.004014 0.002656 -0.002834 + 2 C 0.303549 -0.283992 0.269465 -0.001129 0.000195 0.000811 + 3 H -2.916953 -2.065663 -1.556722 -0.003473 -0.001892 -0.002839 + 4 H -3.690076 -0.270225 1.155934 -0.001953 0.001641 -0.000241 + 5 H -2.184135 -3.275330 1.496316 0.001366 -0.000269 -0.000110 + 6 C 2.418030 -1.300619 1.163160 0.000257 0.002156 -0.005304 + 7 H 2.388172 -3.078034 2.169599 -0.003275 0.003454 -0.000844 + 8 H 4.212994 -0.338115 0.921472 -0.001153 0.001981 -0.002665 + 9 H -0.051141 1.526719 -3.156190 0.002471 -0.013668 0.001280 + 10 C 0.374560 2.136169 -1.207049 0.003413 0.000930 0.007383 + 11 H -1.041139 3.490454 -0.508290 -0.000232 0.001974 0.005386 + 12 H 2.234357 3.035135 -1.170907 -0.000305 0.000841 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 3 energy= -156.370187 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 79.0 + Time prior to 1st pass: 79.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3706284300 -2.76D+02 4.87D-04 5.25D-04 79.1 + d= 0,ls=0.0,diis 2 -156.3706863239 -5.79D-05 3.04D-04 1.69D-04 79.1 + d= 0,ls=0.0,diis 3 -156.3706982440 -1.19D-05 1.54D-04 7.70D-05 79.2 + d= 0,ls=0.0,diis 4 -156.3707074246 -9.18D-06 3.83D-05 9.42D-06 79.2 + d= 0,ls=0.0,diis 5 -156.3707086649 -1.24D-06 2.67D-06 1.59D-08 79.3 + d= 0,ls=0.0,diis 6 -156.3707086668 -1.93D-09 1.17D-06 3.21D-09 79.3 + + + Total DFT energy = -156.370708666783 + One electron energy = -445.792610045027 + Coulomb energy = 194.166634503172 + Exchange-Corr. energy = -24.597704240914 + Nuclear repulsion energy = 119.852971115987 + + Numeric. integr. density = 31.999991600686 + + Total iterative time = 0.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012683D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985189 2 C s 11 0.110185 2 C s + 15 -0.096522 2 C s 30 0.033764 6 C s + 1 -0.031099 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011508D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 6.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.983103 1 C s 2 0.112305 1 C s + 6 -0.094789 1 C s 40 -0.074698 10 C s + 10 0.028862 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011152D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 6.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983156 10 C s 41 0.112146 10 C s + 45 -0.093832 10 C s 1 0.073232 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009928D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985169 6 C s 26 0.106624 6 C s + 30 -0.081984 6 C s 15 0.025920 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.071810D-01 + MO Center= 1.3D-01, -1.1D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332614 2 C s 45 0.244169 10 C s + 6 0.229592 1 C s 30 0.196403 6 C s + 11 0.172342 2 C s 10 -0.163116 2 C s + 26 0.112820 6 C s 25 -0.102186 6 C s + 40 -0.102606 10 C s 41 0.101742 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.903685D-01 + MO Center= -5.7D-01, -9.1D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507917 1 C s 45 -0.408067 10 C s + 1 -0.166231 1 C s 2 0.157340 1 C s + 40 0.133042 10 C s 41 -0.124998 10 C s + 12 -0.102275 2 C px 13 -0.101492 2 C py + 23 0.100441 5 H s 19 0.093339 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.788032D-01 + MO Center= 5.0D-01, -1.0D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414149 6 C s 45 -0.356445 10 C s + 6 -0.212960 1 C s 26 0.171993 6 C s + 25 -0.163538 6 C s 12 0.152330 2 C px + 40 0.116076 10 C s 41 -0.111022 10 C s + 13 -0.097084 2 C py 34 0.097366 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.184158D-01 + MO Center= 4.2D-01, -2.7D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469114 2 C s 30 -0.278776 6 C s + 45 -0.198233 10 C s 6 -0.188715 1 C s + 27 -0.177876 6 C px 3 0.148015 1 C px + 43 -0.143166 10 C py 11 0.137845 2 C s + 10 -0.134028 2 C s 36 -0.126341 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.534020D-01 + MO Center= 4.6D-01, -3.0D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.230296 6 C py 3 -0.166042 1 C px + 34 -0.162942 7 H s 32 0.145271 6 C py + 13 0.140335 2 C py 12 0.139422 2 C px + 35 -0.129283 7 H s 36 0.129271 8 H s + 42 0.129308 10 C px 29 -0.115233 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.442353D-01 + MO Center= 2.1D-01, -1.5D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.202098 6 C px 4 0.191634 1 C py + 42 -0.180505 10 C px 12 -0.172705 2 C px + 23 -0.149047 5 H s 51 -0.149785 12 H s + 30 0.140868 6 C s 8 0.136959 1 C py + 43 -0.132827 10 C py 46 -0.132705 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.329727D-01 + MO Center= -4.8D-01, 2.6D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.224392 10 C pz 5 0.184349 1 C pz + 48 0.163734 10 C pz 38 -0.158132 9 H s + 39 -0.144099 9 H s 9 0.136035 1 C pz + 4 0.133371 1 C py 43 0.130485 10 C py + 14 0.129691 2 C pz 21 0.130011 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.843312D-01 + MO Center= -8.0D-01, 9.6D-02, -3.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.264948 1 C pz 9 0.213286 1 C pz + 44 -0.204131 10 C pz 19 -0.183841 3 H s + 20 -0.171329 3 H s 48 -0.164657 10 C pz + 21 0.151395 4 H s 38 0.151039 9 H s + 49 -0.151747 11 H s 43 -0.148210 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.699142D-01 + MO Center= -3.0D-01, -5.5D-01, 2.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209778 1 C py 23 -0.197694 5 H s + 24 -0.186209 5 H s 27 -0.183295 6 C px + 8 0.170972 1 C py 3 -0.161358 1 C px + 42 0.154537 10 C px 5 -0.147581 1 C pz + 36 -0.141720 8 H s 37 -0.139746 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.618357D-01 + MO Center= 2.0D-01, 4.6D-01, -2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.260687 10 C px 12 0.238894 2 C px + 46 -0.218198 10 C px 3 -0.188304 1 C px + 51 -0.177141 12 H s 52 -0.174490 12 H s + 27 -0.168285 6 C px 16 0.150415 2 C px + 7 -0.143925 1 C px 50 0.131019 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.348715D-01 + MO Center= 2.9D-01, -2.0D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.253915 2 C py 43 -0.225077 10 C py + 17 0.174785 2 C py 47 -0.172047 10 C py + 3 -0.169440 1 C px 35 0.166772 7 H s + 44 0.161755 10 C pz 4 -0.159524 1 C py + 28 -0.156608 6 C py 34 0.150441 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.411945D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.327780 6 C pz 29 0.302022 6 C pz + 18 0.276784 2 C pz 14 0.269494 2 C pz + 32 0.184703 6 C py 28 0.173183 6 C py + 13 0.139760 2 C py 17 0.139362 2 C py + 39 0.135685 9 H s 20 0.128010 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.700926D-02 + MO Center= 5.0D-01, -3.5D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.549916 6 C pz 18 0.530512 2 C pz + 20 0.331804 3 H s 14 0.323601 2 C pz + 32 -0.319667 6 C py 17 0.297168 2 C py + 29 -0.291046 6 C pz 39 0.287830 9 H s + 22 -0.231756 4 H s 50 -0.217884 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.174259D-01 + MO Center= -2.4D-01, 4.2D-02, -1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.238031 1 C s 45 1.204751 10 C s + 22 -0.660679 4 H s 24 -0.654440 5 H s + 30 0.646432 6 C s 52 -0.648926 12 H s + 39 -0.640165 9 H s 50 -0.628241 11 H s + 20 -0.622311 3 H s 37 -0.531107 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.552225D-01 + MO Center= -1.4D-01, 8.0D-02, -9.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.831010 12 H s 24 0.790157 5 H s + 46 -0.778733 10 C px 22 -0.645566 4 H s + 39 -0.643948 9 H s 50 -0.623513 11 H s + 20 -0.548655 3 H s 8 0.517680 1 C py + 37 0.518023 8 H s 30 -0.441130 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.679982D-01 + MO Center= 5.8D-01, -4.5D-01, 3.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.978226 8 H s 35 0.959678 7 H s + 24 0.666536 5 H s 32 0.667592 6 C py + 8 0.588066 1 C py 52 -0.510749 12 H s + 45 -0.427300 10 C s 46 0.427523 10 C px + 31 0.420257 6 C px 6 0.403877 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.822970D-01 + MO Center= -6.9D-01, 1.0D-01, -3.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.737171 1 C s 45 -1.560192 10 C s + 39 0.863943 9 H s 22 -0.811095 4 H s + 20 -0.798022 3 H s 24 -0.775774 5 H s + 52 0.702444 12 H s 50 0.670126 11 H s + 7 -0.289341 1 C px 48 0.288571 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.914046D-01 + MO Center= 4.3D-02, -4.2D-02, -2.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.097606 6 C s 39 0.865643 9 H s + 50 -0.766840 11 H s 35 -0.694179 7 H s + 20 0.668067 3 H s 37 -0.658121 8 H s + 48 0.645693 10 C pz 22 -0.566942 4 H s + 6 -0.511181 1 C s 24 0.490772 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.984237D-01 + MO Center= 2.9D-01, -1.8D-01, 3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.452904 6 C s 35 -0.912912 7 H s + 45 -0.813033 10 C s 37 -0.775669 8 H s + 22 0.665778 4 H s 50 0.651990 11 H s + 52 0.647995 12 H s 9 -0.637707 1 C pz + 20 -0.594468 3 H s 6 -0.534755 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.038682D-01 + MO Center= -9.4D-01, 2.4D-01, -4.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.070387 3 H s 50 0.978341 11 H s + 22 -0.946337 4 H s 39 -0.901381 9 H s + 9 0.857285 1 C pz 48 -0.736802 10 C pz + 47 -0.476256 10 C py 8 0.398797 1 C py + 45 -0.285225 10 C s 7 -0.244996 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.362918D-01 + MO Center= 2.9D-01, -1.5D-01, 1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.053841 12 H s 24 1.032380 5 H s + 46 0.846672 10 C px 35 -0.816315 7 H s + 37 0.740536 8 H s 8 0.631510 1 C py + 45 0.555770 10 C s 50 0.548292 11 H s + 22 -0.542966 4 H s 32 -0.505630 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.568208D-01 + MO Center= -2.3D-01, -1.0D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.911825 2 C s 45 -1.124924 10 C s + 6 -1.084177 1 C s 47 0.988423 10 C py + 7 -0.982984 1 C px 30 -0.753158 6 C s + 16 -0.594072 2 C px 8 -0.556338 1 C py + 48 -0.406909 10 C pz 18 -0.355030 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.472894D-01 + MO Center= 2.7D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.818233 2 C py 16 1.373052 2 C px + 7 1.312205 1 C px 32 -1.214445 6 C py + 45 -1.211115 10 C s 6 1.153219 1 C s + 37 1.145496 8 H s 47 1.142584 10 C py + 35 -1.091484 7 H s 18 -0.770007 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.339949D-01 + MO Center= 1.1D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.932561 6 C s 16 -2.597483 2 C px + 31 -2.436031 6 C px 15 -2.307560 2 C s + 17 1.256667 2 C py 18 -1.188529 2 C pz + 32 1.131967 6 C py 33 -1.021082 6 C pz + 8 -0.854392 1 C py 46 0.830067 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.527191D-01 + MO Center= -3.9D-01, 8.8D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.589397 10 C px 8 0.561803 1 C py + 4 -0.455049 1 C py 42 0.452977 10 C px + 23 0.366632 5 H s 9 -0.357603 1 C pz + 51 0.358188 12 H s 47 -0.347787 10 C py + 15 -0.303704 2 C s 27 -0.304989 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.920571D-01 + MO Center= -3.7D-01, -5.6D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.080969 1 C px 3 -0.710042 1 C px + 16 0.612095 2 C px 32 -0.558241 6 C py + 46 -0.459842 10 C px 31 -0.428090 6 C px + 6 0.350913 1 C s 48 -0.335106 10 C pz + 15 -0.317975 2 C s 27 0.316953 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.043464D-01 + MO Center= 4.1D-01, -1.4D-01, 1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.692068 10 C py 29 -0.608330 6 C pz + 9 0.550001 1 C pz 33 0.552237 6 C pz + 14 -0.423942 2 C pz 43 -0.382123 10 C py + 17 0.296000 2 C py 5 -0.276329 1 C pz + 49 -0.274661 11 H s 13 -0.253179 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.180475D-01 + MO Center= 2.2D-01, 3.4D-01, -1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.808907 10 C py 16 0.744677 2 C px + 48 0.636614 10 C pz 8 0.580313 1 C py + 15 -0.579728 2 C s 43 0.566238 10 C py + 7 0.483505 1 C px 30 -0.474462 6 C s + 44 -0.475131 10 C pz 18 0.441971 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.697239D-01 + MO Center= -3.3D-01, 1.2D-01, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.914407 10 C pz 9 -0.780064 1 C pz + 44 -0.575458 10 C pz 47 0.568383 10 C py + 8 -0.561206 1 C py 5 0.476719 1 C pz + 19 -0.343842 3 H s 21 0.319465 4 H s + 38 0.318725 9 H s 4 0.316116 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.169726D-01 + MO Center= 6.5D-01, -2.6D-01, 3.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.756468 6 C pz 29 -0.651905 6 C pz + 17 -0.533108 2 C py 32 0.515685 6 C py + 28 -0.449624 6 C py 48 -0.391904 10 C pz + 16 0.382364 2 C px 14 0.366419 2 C pz + 30 -0.351292 6 C s 13 0.294074 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.451904D-01 + MO Center= 3.6D-01, -1.2D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.841933 2 C px 17 0.707537 2 C py + 47 0.647278 10 C py 13 -0.607751 2 C py + 8 0.582490 1 C py 30 -0.574900 6 C s + 34 0.486736 7 H s 48 -0.469678 10 C pz + 51 -0.368801 12 H s 6 0.364792 1 C s + + Vector 36 Occ=0.000000D+00 E= 8.510337D-01 + MO Center= 8.9D-01, -4.7D-01, 4.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.676794 1 C px 36 -0.642998 8 H s + 12 -0.575564 2 C px 17 0.536377 2 C py + 30 0.517155 6 C s 31 0.452640 6 C px + 34 -0.434732 7 H s 27 -0.411786 6 C px + 16 0.408385 2 C px 46 0.372453 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.888372D-01 + MO Center= -1.3D-01, -2.4D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.475541 2 C pz 16 1.282412 2 C px + 30 -1.166468 6 C s 9 -1.017091 1 C pz + 46 -0.864145 10 C px 45 0.802655 10 C s + 17 -0.677652 2 C py 6 0.636995 1 C s + 14 -0.543453 2 C pz 7 -0.540116 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.301212D-01 + MO Center= -2.0D-01, -6.5D-02, -6.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.149493 1 C py 17 -1.072280 2 C py + 48 1.044937 10 C pz 16 0.995320 2 C px + 9 0.861766 1 C pz 30 -0.707116 6 C s + 22 -0.701931 4 H s 47 0.698557 10 C py + 46 -0.693681 10 C px 18 -0.679498 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.710318D-01 + MO Center= -6.3D-01, 1.2D-01, -3.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.987696 2 C px 30 -0.778530 6 C s + 46 -0.549381 10 C px 18 0.545912 2 C pz + 19 0.529154 3 H s 38 0.520786 9 H s + 21 0.483095 4 H s 20 -0.476812 3 H s + 49 0.454787 11 H s 8 0.416643 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.931930D-01 + MO Center= 1.2D-01, 1.3D-02, -4.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.404239 10 C px 17 -1.043632 2 C py + 52 -0.873647 12 H s 16 -0.853261 2 C px + 8 0.799887 1 C py 9 -0.794226 1 C pz + 6 -0.747643 1 C s 24 0.747603 5 H s + 37 -0.708905 8 H s 45 0.675982 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.038969D+00 + MO Center= -7.4D-01, 6.1D-02, -3.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.774414 3 H s 18 0.732091 2 C pz + 19 -0.631472 3 H s 39 0.574134 9 H s + 22 -0.569464 4 H s 21 0.555319 4 H s + 50 -0.543442 11 H s 49 0.513421 11 H s + 38 -0.501546 9 H s 5 -0.401083 1 C pz + + Vector 42 Occ=0.000000D+00 E= 1.054300D+00 + MO Center= 8.5D-01, -5.1D-01, 5.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.456452 6 C py 35 1.303498 7 H s + 37 -1.300138 8 H s 31 0.952895 6 C px + 46 -0.744846 10 C px 28 -0.713606 6 C py + 22 0.643157 4 H s 33 -0.600930 6 C pz + 8 -0.543318 1 C py 52 0.502001 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077336D+00 + MO Center= -7.8D-01, 4.1D-01, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.094706 9 H s 20 -0.940904 3 H s + 50 -0.883307 11 H s 22 0.831434 4 H s + 38 -0.693379 9 H s 49 0.561567 11 H s + 9 -0.552329 1 C pz 48 0.551922 10 C pz + 19 0.541526 3 H s 21 -0.505896 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.090420D+00 + MO Center= -3.7D-01, -5.6D-01, 2.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.925578 5 H s 24 -0.742977 5 H s + 17 -0.609777 2 C py 51 -0.595564 12 H s + 32 -0.551956 6 C py 46 0.523056 10 C px + 7 -0.477207 1 C px 31 -0.467123 6 C px + 16 -0.366664 2 C px 45 0.363442 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.114059D+00 + MO Center= 4.1D-01, 1.0D-01, -8.7D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.907528 5 H s 52 0.895035 12 H s + 51 -0.856286 12 H s 35 -0.630591 7 H s + 23 -0.612122 5 H s 37 -0.568720 8 H s + 31 0.519730 6 C px 6 -0.475983 1 C s + 30 0.470298 6 C s 32 -0.423206 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.145748D+00 + MO Center= -4.7D-01, 4.7D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.941373 12 H s 47 0.920391 10 C py + 8 0.715468 1 C py 24 0.685959 5 H s + 46 0.675524 10 C px 6 -0.597900 1 C s + 50 -0.557093 11 H s 49 0.523764 11 H s + 38 0.518448 9 H s 45 0.492727 10 C s + + Vector 47 Occ=0.000000D+00 E= 1.164409D+00 + MO Center= 1.8D-01, -2.7D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.743718 2 C px 30 -1.674049 6 C s + 31 1.477907 6 C px 17 -1.385119 2 C py + 18 1.272906 2 C pz 45 0.779492 10 C s + 35 -0.753931 7 H s 37 -0.707677 8 H s + 8 0.670167 1 C py 12 -0.665266 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.424703D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.294915 6 C s 26 -1.247746 6 C s + 11 -0.934515 2 C s 15 0.902305 2 C s + 16 -0.843473 2 C px 37 -0.628503 8 H s + 35 -0.594666 7 H s 45 0.572829 10 C s + 2 -0.550664 1 C s 41 -0.541189 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.523380D+00 + MO Center= 6.7D-01, -4.4D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.110668 2 C py 16 2.267965 2 C px + 32 -2.277726 6 C py 45 -1.582559 10 C s + 31 -1.475889 6 C px 18 -1.340696 2 C pz + 6 1.309602 1 C s 33 1.030556 6 C pz + 7 0.845975 1 C px 35 -0.819527 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.750982D+00 + MO Center= 4.4D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.723413 6 C s 6 -2.158694 1 C s + 16 -1.875495 2 C px 45 -1.761611 10 C s + 15 -1.698761 2 C s 26 -1.302749 6 C s + 2 0.967623 1 C s 41 0.961370 10 C s + 31 -0.870661 6 C px 32 0.702618 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.908903D+00 + MO Center= 1.0D-01, -4.3D-02, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.100070 2 C s 45 -2.853468 10 C s + 6 -2.400469 1 C s 30 -2.349868 6 C s + 11 -1.646471 2 C s 41 1.014787 10 C s + 2 0.833994 1 C s 31 0.666631 6 C px + 7 -0.579511 1 C px 47 0.544555 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.043292D+00 + MO Center= -5.6D-01, 1.1D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.196726 1 C s 45 -3.937958 10 C s + 17 2.241566 2 C py 16 1.645818 2 C px + 2 -1.532626 1 C s 41 1.456136 10 C s + 18 -0.917862 2 C pz 32 -0.837318 6 C py + 7 0.784485 1 C px 47 0.777772 10 C py + + + center of mass + -------------- + x = 0.16169762 y = -0.23199757 z = 0.10949940 + + moments of inertia (a.u.) + ------------------ + 209.575155587667 -23.568073602891 -23.039464700266 + -23.568073602891 248.199433918066 74.685932870080 + -23.039464700266 74.685932870080 339.621480624674 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.163883 -2.077643 -2.077643 3.991403 + 1 0 1 0 0.048871 3.512673 3.512673 -6.976475 + 1 0 0 1 -0.104644 -1.428776 -1.428776 2.752908 + + 2 2 0 0 -19.086631 -71.182601 -71.182601 123.278572 + 2 1 1 0 0.389094 -7.283019 -7.283019 14.955132 + 2 1 0 1 0.102756 -7.010346 -7.010346 14.123447 + 2 0 2 0 -19.477315 -60.122480 -60.122480 100.767645 + 2 0 1 1 -0.613839 23.503102 23.503102 -47.620044 + 2 0 0 2 -20.506234 -30.972629 -30.972629 41.439023 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.251478 -1.551792 0.354362 0.005924 0.003450 -0.003058 + 2 C 0.305981 -0.289799 0.255186 -0.001312 -0.000364 0.001052 + 3 H -2.936058 -2.055547 -1.555463 -0.003864 -0.002070 -0.003119 + 4 H -3.679977 -0.275738 1.177054 -0.002654 0.001967 0.000211 + 5 H -2.178947 -3.287015 1.483806 0.001031 -0.001010 0.000302 + 6 C 2.416775 -1.296483 1.167243 0.000358 0.003017 -0.005012 + 7 H 2.377764 -3.072738 2.175626 -0.003554 0.003353 -0.001084 + 8 H 4.213109 -0.336512 0.933447 -0.001291 0.001792 -0.002535 + 9 H -0.102285 1.566063 -3.166716 0.000912 -0.012422 -0.000785 + 10 C 0.375775 2.134332 -1.211640 0.005396 0.000375 0.009549 + 11 H -1.027222 3.489479 -0.488286 -0.000832 0.001398 0.004437 + 12 H 2.242696 3.017980 -1.197465 -0.000114 0.000514 0.000042 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 4 energy= -156.370709 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 79.6 + Time prior to 1st pass: 79.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3711251726 -2.76D+02 4.92D-04 5.41D-04 79.7 + d= 0,ls=0.0,diis 2 -156.3711784812 -5.33D-05 3.18D-04 2.02D-04 79.7 + d= 0,ls=0.0,diis 3 -156.3711945805 -1.61D-05 1.56D-04 7.69D-05 79.7 + d= 0,ls=0.0,diis 4 -156.3712036141 -9.03D-06 4.00D-05 1.05D-05 79.8 + d= 0,ls=0.0,diis 5 -156.3712049955 -1.38D-06 2.72D-06 1.70D-08 79.8 + d= 0,ls=0.0,diis 6 -156.3712049975 -2.06D-09 1.21D-06 3.38D-09 79.8 + + + Total DFT energy = -156.371204997522 + One electron energy = -445.720150102623 + Coulomb energy = 194.128899825347 + Exchange-Corr. energy = -24.595930954178 + Nuclear repulsion energy = 119.815976233932 + + Numeric. integr. density = 31.999996564111 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012698D+01 + MO Center= 1.6D-01, -1.6D-01, 1.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985172 2 C s 11 0.110159 2 C s + 15 -0.096478 2 C s 30 0.033756 6 C s + 1 -0.031122 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011521D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 7.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.982831 1 C s 2 0.112261 1 C s + 6 -0.094709 1 C s 40 -0.078229 10 C s + 10 0.028755 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011182D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 7.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.982872 10 C s 41 0.112087 10 C s + 45 -0.093774 10 C s 1 0.076752 1 C s + 10 0.025389 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009947D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985170 6 C s 26 0.106620 6 C s + 30 -0.081998 6 C s 15 0.025915 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.070013D-01 + MO Center= 1.3D-01, -1.1D-01, 5.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332645 2 C s 45 0.243228 10 C s + 6 0.230281 1 C s 30 0.196812 6 C s + 11 0.172602 2 C s 10 -0.163202 2 C s + 26 0.113029 6 C s 25 -0.102389 6 C s + 40 -0.102215 10 C s 41 0.101412 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902053D-01 + MO Center= -5.6D-01, -7.6D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.504672 1 C s 45 -0.412379 10 C s + 1 -0.165231 1 C s 2 0.156429 1 C s + 40 0.134487 10 C s 41 -0.126439 10 C s + 13 -0.102651 2 C py 12 -0.100737 2 C px + 23 0.099835 5 H s 19 0.092671 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.788206D-01 + MO Center= 4.9D-01, -1.1D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414543 6 C s 45 -0.352436 10 C s + 6 -0.219165 1 C s 26 0.172061 6 C s + 25 -0.163570 6 C s 12 0.153289 2 C px + 40 0.114790 10 C s 41 -0.109824 10 C s + 34 0.097227 7 H s 13 -0.095576 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.186556D-01 + MO Center= 4.2D-01, -2.7D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468409 2 C s 30 -0.278832 6 C s + 45 -0.197628 10 C s 6 -0.188952 1 C s + 27 -0.177570 6 C px 3 0.147829 1 C px + 43 -0.142953 10 C py 11 0.137948 2 C s + 10 -0.134002 2 C s 36 -0.126577 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.536423D-01 + MO Center= 4.6D-01, -3.0D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.229703 6 C py 3 -0.166746 1 C px + 34 -0.162504 7 H s 32 0.145050 6 C py + 13 0.141887 2 C py 12 0.138903 2 C px + 42 0.130385 10 C px 35 -0.128826 7 H s + 36 0.129026 8 H s 29 -0.114311 6 C pz + + Vector 10 Occ=2.000000D+00 E=-4.442296D-01 + MO Center= 2.2D-01, -1.5D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.202786 6 C px 4 0.192081 1 C py + 42 -0.181560 10 C px 12 -0.173406 2 C px + 51 -0.149851 12 H s 23 -0.148634 5 H s + 30 0.140222 6 C s 8 0.137387 1 C py + 46 -0.133482 10 C px 43 -0.130950 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.321072D-01 + MO Center= -5.0D-01, 2.4D-01, -3.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.221817 10 C pz 5 0.190467 1 C pz + 48 0.162405 10 C pz 38 -0.154046 9 H s + 9 0.140803 1 C pz 39 -0.141260 9 H s + 14 0.132269 2 C pz 4 0.131358 1 C py + 21 0.131168 4 H s 49 0.130986 11 H s + + Vector 12 Occ=2.000000D+00 E=-3.835917D-01 + MO Center= -7.9D-01, 1.3D-01, -3.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.260180 1 C pz 9 0.209748 1 C pz + 44 -0.209282 10 C pz 19 -0.180353 3 H s + 48 -0.169067 10 C pz 20 -0.168118 3 H s + 49 -0.155034 11 H s 21 0.152514 4 H s + 38 0.151597 9 H s 43 -0.147674 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.696978D-01 + MO Center= -2.8D-01, -5.3D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210163 1 C py 23 -0.198202 5 H s + 24 -0.187159 5 H s 27 -0.176496 6 C px + 8 0.171042 1 C py 42 0.161975 10 C px + 3 -0.155207 1 C px 5 -0.149572 1 C pz + 36 -0.139926 8 H s 37 -0.137223 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.624119D-01 + MO Center= 1.8D-01, 4.2D-01, -2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.255026 10 C px 12 0.240794 2 C px + 46 -0.213931 10 C px 3 -0.192366 1 C px + 27 -0.173222 6 C px 51 -0.172513 12 H s + 52 -0.169308 12 H s 16 0.152105 2 C px + 7 -0.146982 1 C px 50 0.126546 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.353063D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.252131 2 C py 43 -0.226997 10 C py + 17 0.173336 2 C py 47 -0.173567 10 C py + 3 -0.171033 1 C px 35 0.166377 7 H s + 4 -0.158997 1 C py 28 -0.156532 6 C py + 44 0.156935 10 C pz 34 0.150280 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.413126D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.326561 6 C pz 29 0.300964 6 C pz + 18 0.274485 2 C pz 14 0.268267 2 C pz + 32 0.185806 6 C py 28 0.173849 6 C py + 13 0.141663 2 C py 17 0.141675 2 C py + 39 0.135499 9 H s 20 0.127856 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.689224D-02 + MO Center= 5.1D-01, -3.5D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.548696 6 C pz 18 0.529101 2 C pz + 14 0.322522 2 C pz 20 0.323476 3 H s + 32 -0.320761 6 C py 17 0.298287 2 C py + 29 -0.291155 6 C pz 39 0.283643 9 H s + 22 -0.240022 4 H s 50 -0.226721 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.174319D-01 + MO Center= -2.4D-01, 3.5D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.237226 1 C s 45 1.205183 10 C s + 24 -0.660187 5 H s 22 -0.655671 4 H s + 52 -0.652192 12 H s 30 0.648007 6 C s + 39 -0.638309 9 H s 20 -0.622359 3 H s + 50 -0.625191 11 H s 37 -0.528746 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.552568D-01 + MO Center= -1.7D-01, 4.9D-02, -9.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.821672 12 H s 24 0.794970 5 H s + 46 -0.775395 10 C px 22 -0.653647 4 H s + 39 -0.641135 9 H s 50 -0.612456 11 H s + 20 -0.572078 3 H s 8 0.527882 1 C py + 37 0.499111 8 H s 35 0.441092 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.677987D-01 + MO Center= 6.0D-01, -4.2D-01, 3.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.991812 8 H s 35 0.941884 7 H s + 32 0.660937 6 C py 24 0.645601 5 H s + 8 0.576007 1 C py 52 -0.520885 12 H s + 45 -0.448370 10 C s 46 0.439737 10 C px + 31 0.431754 6 C px 6 0.418584 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.820798D-01 + MO Center= -6.8D-01, 1.1D-01, -3.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.724765 1 C s 45 -1.563010 10 C s + 39 0.862891 9 H s 22 -0.799818 4 H s + 20 -0.786655 3 H s 24 -0.786695 5 H s + 52 0.710077 12 H s 50 0.671218 11 H s + 7 -0.288451 1 C px 48 0.288331 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.921423D-01 + MO Center= 4.8D-02, -2.5D-02, -2.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.106489 6 C s 39 0.866916 9 H s + 50 -0.783011 11 H s 35 -0.704873 7 H s + 48 0.662076 10 C pz 20 0.655822 3 H s + 37 -0.646857 8 H s 22 -0.548473 4 H s + 6 -0.524273 1 C s 24 0.489616 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.978790D-01 + MO Center= 3.3D-01, -1.5D-01, 3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.453567 6 C s 35 -0.915384 7 H s + 45 -0.810329 10 C s 37 -0.780683 8 H s + 50 0.680428 11 H s 52 0.646458 12 H s + 22 0.638643 4 H s 9 -0.612995 1 C pz + 20 -0.559012 3 H s 6 -0.541857 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.030272D-01 + MO Center= -9.9D-01, 1.9D-01, -4.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.086084 3 H s 22 -0.985274 4 H s + 50 0.951539 11 H s 9 0.875234 1 C pz + 39 -0.867891 9 H s 48 -0.713111 10 C pz + 47 -0.453380 10 C py 8 0.426048 1 C py + 45 -0.255880 10 C s 7 -0.240555 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.364444D-01 + MO Center= 3.0D-01, -1.5D-01, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.061564 12 H s 24 1.027247 5 H s + 46 0.853965 10 C px 35 -0.812174 7 H s + 37 0.753161 8 H s 8 0.618072 1 C py + 50 0.539282 11 H s 45 0.535843 10 C s + 22 -0.524952 4 H s 32 -0.510659 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.567028D-01 + MO Center= -2.3D-01, -1.1D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.919257 2 C s 45 -1.135500 10 C s + 6 -1.076716 1 C s 47 0.989057 10 C py + 7 -0.973092 1 C px 30 -0.754312 6 C s + 16 -0.591026 2 C px 8 -0.565947 1 C py + 48 -0.421572 10 C pz 18 -0.345670 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.477070D-01 + MO Center= 2.6D-01, -1.5D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.826805 2 C py 16 1.371365 2 C px + 7 1.322680 1 C px 32 -1.208674 6 C py + 45 -1.209027 10 C s 6 1.160747 1 C s + 37 1.140498 8 H s 47 1.143223 10 C py + 35 -1.092199 7 H s 18 -0.775183 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.345810D-01 + MO Center= 1.1D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.929351 6 C s 16 -2.594839 2 C px + 31 -2.433141 6 C px 15 -2.306081 2 C s + 17 1.249507 2 C py 18 -1.203251 2 C pz + 32 1.122971 6 C py 33 -1.045319 6 C pz + 8 -0.852943 1 C py 46 0.832878 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.529423D-01 + MO Center= -3.9D-01, 8.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.593484 10 C px 8 0.562503 1 C py + 4 -0.456316 1 C py 42 0.452981 10 C px + 23 0.366636 5 H s 51 0.359154 12 H s + 9 -0.355538 1 C pz 47 -0.343557 10 C py + 15 -0.303521 2 C s 27 -0.302912 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.927092D-01 + MO Center= -3.4D-01, -5.3D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.073120 1 C px 3 -0.703450 1 C px + 16 0.583560 2 C px 32 -0.560579 6 C py + 46 -0.459543 10 C px 31 -0.436691 6 C px + 6 0.339438 1 C s 48 -0.335242 10 C pz + 27 0.310753 6 C px 15 -0.302939 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.040398D-01 + MO Center= 4.0D-01, -1.8D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.638125 10 C py 29 0.605215 6 C pz + 9 -0.544899 1 C pz 33 -0.545563 6 C pz + 14 0.433858 2 C pz 43 0.352953 10 C py + 5 0.277386 1 C pz 48 -0.269258 10 C pz + 49 0.267304 11 H s 13 0.260945 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.175437D-01 + MO Center= 2.2D-01, 3.5D-01, -1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.835788 10 C py 16 0.764327 2 C px + 48 0.625720 10 C pz 15 -0.588750 2 C s + 43 0.579903 10 C py 8 0.574858 1 C py + 7 0.500538 1 C px 30 -0.487099 6 C s + 44 -0.465838 10 C pz 18 0.448864 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.703006D-01 + MO Center= -3.3D-01, 1.1D-01, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.911746 10 C pz 9 -0.796693 1 C pz + 44 -0.570188 10 C pz 47 0.558308 10 C py + 8 -0.553981 1 C py 5 0.483719 1 C pz + 19 -0.342458 3 H s 21 0.322616 4 H s + 4 0.314088 1 C py 38 0.313228 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.171772D-01 + MO Center= 6.7D-01, -2.8D-01, 3.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.778966 6 C pz 29 -0.667980 6 C pz + 32 0.507520 6 C py 17 -0.501760 2 C py + 28 -0.440700 6 C py 14 0.381935 2 C pz + 48 -0.362808 10 C pz 16 0.321849 2 C px + 18 -0.310563 2 C pz 13 0.297453 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.458602D-01 + MO Center= 3.1D-01, -1.1D-01, 1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.846951 2 C px 17 0.732695 2 C py + 47 0.670764 10 C py 13 -0.604052 2 C py + 8 0.597435 1 C py 30 -0.536306 6 C s + 48 -0.479097 10 C pz 34 0.470338 7 H s + 7 0.385608 1 C px 51 -0.374041 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.504484D-01 + MO Center= 9.4D-01, -5.0D-01, 4.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.670346 1 C px 36 -0.650766 8 H s + 12 -0.559810 2 C px 30 0.557292 6 C s + 17 0.521849 2 C py 31 0.461341 6 C px + 34 -0.456659 7 H s 27 -0.424188 6 C px + 46 0.386730 10 C px 16 0.355229 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.910857D-01 + MO Center= -1.4D-01, -2.1D-01, 1.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.423993 2 C pz 16 1.397282 2 C px + 30 -1.249301 6 C s 9 -0.991263 1 C pz + 46 -0.929705 10 C px 45 0.821472 10 C s + 17 -0.735568 2 C py 6 0.665319 1 C s + 7 -0.559327 1 C px 24 0.524880 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.294470D-01 + MO Center= -2.0D-01, -7.1D-02, -6.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.109093 1 C py 48 1.070884 10 C pz + 17 -1.036759 2 C py 9 0.928879 1 C pz + 16 0.897681 2 C px 18 -0.769305 2 C pz + 47 0.704064 10 C py 22 -0.688896 4 H s + 50 -0.636654 11 H s 46 -0.633286 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.698591D-01 + MO Center= -6.2D-01, 1.4D-01, -3.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.997462 2 C px 30 -0.765213 6 C s + 46 -0.573491 10 C px 19 0.522761 3 H s + 38 0.524974 9 H s 18 0.500085 2 C pz + 21 0.485869 4 H s 49 0.459466 11 H s + 20 -0.446066 3 H s 50 -0.414270 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.932549D-01 + MO Center= 9.5D-02, -1.3D-02, -3.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.391914 10 C px 17 -1.049761 2 C py + 52 -0.861514 12 H s 8 0.819807 1 C py + 16 -0.822838 2 C px 9 -0.787364 1 C pz + 24 0.759904 5 H s 6 -0.734225 1 C s + 37 -0.708161 8 H s 45 0.680470 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.038662D+00 + MO Center= -7.6D-01, 9.4D-02, -3.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.752139 3 H s 18 0.734683 2 C pz + 19 -0.624588 3 H s 22 -0.588840 4 H s + 39 0.587582 9 H s 21 0.562260 4 H s + 50 -0.556075 11 H s 49 0.522364 11 H s + 38 -0.513841 9 H s 14 -0.394641 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053945D+00 + MO Center= 9.0D-01, -5.3D-01, 5.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.471101 6 C py 35 1.320968 7 H s + 37 -1.316131 8 H s 31 0.970599 6 C px + 46 -0.727535 10 C px 28 -0.719870 6 C py + 33 -0.615496 6 C pz 22 0.593667 4 H s + 8 -0.525557 1 C py 52 0.487201 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.075737D+00 + MO Center= -8.4D-01, 4.2D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.072610 9 H s 20 -0.947942 3 H s + 50 -0.905965 11 H s 22 0.859969 4 H s + 38 -0.674445 9 H s 49 0.571637 11 H s + 9 -0.559526 1 C pz 48 0.562093 10 C pz + 19 0.551407 3 H s 21 -0.523886 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.090617D+00 + MO Center= -3.6D-01, -5.8D-01, 2.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.930899 5 H s 24 -0.751089 5 H s + 17 -0.630546 2 C py 51 -0.595193 12 H s + 32 -0.551807 6 C py 46 0.517347 10 C px + 7 -0.490041 1 C px 31 -0.464759 6 C px + 45 0.371965 10 C s 16 -0.350506 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.113323D+00 + MO Center= 4.7D-01, 1.5D-01, -1.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.931716 12 H s 24 0.883249 5 H s + 51 -0.871936 12 H s 35 -0.629733 7 H s + 23 -0.601842 5 H s 37 -0.580505 8 H s + 31 0.530598 6 C px 6 -0.456332 1 C s + 30 0.451142 6 C s 32 -0.425871 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.145081D+00 + MO Center= -5.4D-01, 4.4D-01, -4.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.921787 12 H s 47 0.875872 10 C py + 8 0.759398 1 C py 24 0.710803 5 H s + 46 0.688379 10 C px 6 -0.590304 1 C s + 50 -0.537317 11 H s 45 0.528671 10 C s + 49 0.520098 11 H s 38 0.512939 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164995D+00 + MO Center= 2.1D-01, -2.6D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.765060 2 C px 30 -1.688530 6 C s + 31 1.489381 6 C px 17 -1.394490 2 C py + 18 1.302049 2 C pz 35 -0.754331 7 H s + 45 0.752162 10 C s 37 -0.724847 8 H s + 12 -0.669462 2 C px 15 0.670596 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.423562D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.284092 6 C s 26 -1.244659 6 C s + 11 -0.936356 2 C s 15 0.909441 2 C s + 16 -0.835173 2 C px 37 -0.627569 8 H s + 35 -0.595949 7 H s 45 0.573380 10 C s + 2 -0.550252 1 C s 41 -0.543783 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.524763D+00 + MO Center= 6.7D-01, -4.3D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.118050 2 C py 16 2.269918 2 C px + 32 -2.271121 6 C py 45 -1.563824 10 C s + 31 -1.488516 6 C px 18 -1.346991 2 C pz + 6 1.318195 1 C s 33 1.025611 6 C pz + 7 0.855258 1 C px 35 -0.812197 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.750048D+00 + MO Center= 4.4D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.748369 6 C s 6 -2.130945 1 C s + 16 -1.866989 2 C px 45 -1.773617 10 C s + 15 -1.718158 2 C s 26 -1.308561 6 C s + 2 0.962367 1 C s 41 0.957496 10 C s + 31 -0.890263 6 C px 11 0.683152 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910185D+00 + MO Center= 9.0D-02, -5.8D-02, 3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.090171 2 C s 45 -2.817622 10 C s + 6 -2.459332 1 C s 30 -2.331226 6 C s + 11 -1.643491 2 C s 41 1.003579 10 C s + 2 0.855687 1 C s 31 0.666715 6 C px + 7 -0.589699 1 C px 47 0.534059 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.042824D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.174009 1 C s 45 -3.976828 10 C s + 17 2.262740 2 C py 16 1.644910 2 C px + 2 -1.523079 1 C s 41 1.463579 10 C s + 18 -0.940036 2 C pz 32 -0.851025 6 C py + 7 0.781177 1 C px 47 0.783387 10 C py + + + center of mass + -------------- + x = 0.16270732 y = -0.23309759 z = 0.10423414 + + moments of inertia (a.u.) + ------------------ + 210.139322146904 -23.639176264902 -23.204317503596 + -23.639176264902 248.325079246439 75.074574709475 + -23.204317503596 75.074574709475 339.445909462896 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.165116 -2.085814 -2.085814 4.006513 + 1 0 1 0 0.052221 3.523992 3.523992 -6.995764 + 1 0 0 1 -0.099535 -1.354247 -1.354247 2.608959 + + 2 2 0 0 -19.079523 -71.097365 -71.097365 123.115207 + 2 1 1 0 0.391332 -7.297043 -7.297043 14.985418 + 2 1 0 1 0.119513 -7.055220 -7.055220 14.229954 + 2 0 2 0 -19.485435 -60.185930 -60.185930 100.886424 + 2 0 1 1 -0.636487 23.617295 23.617295 -47.871078 + 2 0 0 2 -20.495733 -31.105364 -31.105364 41.714995 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.247104 -1.554937 0.352377 0.007020 0.003856 -0.003080 + 2 C 0.309368 -0.295592 0.238467 -0.001414 -0.000720 0.001045 + 3 H -2.952853 -2.044998 -1.553892 -0.003969 -0.002098 -0.003262 + 4 H -3.667597 -0.282482 1.199376 -0.003080 0.002172 0.000605 + 5 H -2.171131 -3.299237 1.471110 0.000764 -0.001571 0.000640 + 6 C 2.416129 -1.294406 1.169169 0.000466 0.003424 -0.004572 + 7 H 2.370374 -3.068990 2.181327 -0.003564 0.003110 -0.001167 + 8 H 4.214729 -0.337623 0.945124 -0.001330 0.001566 -0.002302 + 9 H -0.148624 1.607394 -3.178606 -0.000247 -0.011035 -0.002315 + 10 C 0.375611 2.134100 -1.220078 0.006606 -0.000142 0.010571 + 11 H -1.011631 3.491604 -0.469000 -0.001328 0.001135 0.003750 + 12 H 2.249219 3.003579 -1.226093 0.000078 0.000302 0.000086 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 5 energy= -156.371205 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 80.1 + Time prior to 1st pass: 80.1 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3716591034 -2.76D+02 4.65D-04 4.85D-04 80.1 + d= 0,ls=0.0,diis 2 -156.3717052267 -4.61D-05 3.04D-04 1.91D-04 80.2 + d= 0,ls=0.0,diis 3 -156.3717209731 -1.57D-05 1.48D-04 6.89D-05 80.2 + d= 0,ls=0.0,diis 4 -156.3717290565 -8.08D-06 3.82D-05 9.71D-06 80.3 + d= 0,ls=0.0,diis 5 -156.3717303264 -1.27D-06 2.62D-06 1.61D-08 80.3 + d= 0,ls=0.0,diis 6 -156.3717303284 -1.99D-09 1.16D-06 3.04D-09 80.3 + + + Total DFT energy = -156.371730328355 + One electron energy = -445.568547682828 + Coulomb energy = 194.051442391109 + Exchange-Corr. energy = -24.593449040774 + Nuclear repulsion energy = 119.738824004138 + + Numeric. integr. density = 32.000009800319 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012732D+01 + MO Center= 1.6D-01, -1.6D-01, 1.2D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985190 2 C s 11 0.110127 2 C s + 15 -0.096326 2 C s 30 0.033698 6 C s + 1 -0.030262 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011522D+01 + MO Center= -1.2D+00, -8.1D-01, 1.8D-01, r^2= 8.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.982141 1 C s 2 0.112188 1 C s + 6 -0.094632 1 C s 40 -0.086849 10 C s + 10 0.027646 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011219D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.982144 10 C s 41 0.111957 10 C s + 45 -0.093578 10 C s 1 0.085391 1 C s + 10 0.025821 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.009978D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985169 6 C s 26 0.106604 6 C s + 30 -0.081927 6 C s 15 0.025853 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.065470D-01 + MO Center= 1.3D-01, -1.2D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332764 2 C s 45 0.242263 10 C s + 6 0.231322 1 C s 30 0.197293 6 C s + 11 0.172741 2 C s 10 -0.163195 2 C s + 26 0.113249 6 C s 25 -0.102598 6 C s + 40 -0.101747 10 C s 41 0.101001 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.900104D-01 + MO Center= -5.4D-01, -5.2D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.499790 1 C s 45 -0.418949 10 C s + 1 -0.163675 1 C s 2 0.154963 1 C s + 40 0.136697 10 C s 41 -0.128625 10 C s + 13 -0.104105 2 C py 23 0.099004 5 H s + 12 -0.098042 2 C px 19 0.091689 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787712D-01 + MO Center= 4.8D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415215 6 C s 45 -0.345802 10 C s + 6 -0.228675 1 C s 26 0.172218 6 C s + 25 -0.163673 6 C s 12 0.154650 2 C px + 40 0.112670 10 C s 41 -0.107858 10 C s + 34 0.097001 7 H s 13 -0.093262 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.189108D-01 + MO Center= 4.3D-01, -2.8D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467710 2 C s 30 -0.279201 6 C s + 45 -0.196535 10 C s 6 -0.188984 1 C s + 27 -0.177332 6 C px 3 0.147035 1 C px + 43 -0.142689 10 C py 11 0.138084 2 C s + 10 -0.134030 2 C s 36 -0.126691 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.536560D-01 + MO Center= 4.6D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.228330 6 C py 3 -0.167777 1 C px + 34 -0.161080 7 H s 13 0.144207 2 C py + 32 0.144514 6 C py 12 0.137015 2 C px + 36 0.129959 8 H s 42 0.130218 10 C px + 35 -0.127800 7 H s 27 0.114979 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.441331D-01 + MO Center= 2.2D-01, -1.5D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.201992 6 C px 4 0.192684 1 C py + 42 -0.183005 10 C px 12 -0.175326 2 C px + 51 -0.149921 12 H s 23 -0.148551 5 H s + 30 0.138771 6 C s 8 0.137900 1 C py + 46 -0.134560 10 C px 43 -0.128635 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.312991D-01 + MO Center= -5.2D-01, 2.3D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.219500 10 C pz 5 0.196039 1 C pz + 48 0.161209 10 C pz 38 -0.150107 9 H s + 9 0.145088 1 C pz 39 -0.138334 9 H s + 14 0.134165 2 C pz 21 0.132458 4 H s + 49 0.131830 11 H s 4 0.129687 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.830736D-01 + MO Center= -7.8D-01, 1.6D-01, -3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.255317 1 C pz 44 -0.214643 10 C pz + 9 0.205973 1 C pz 19 -0.176626 3 H s + 48 -0.173504 10 C pz 20 -0.164445 3 H s + 49 -0.157704 11 H s 21 0.154038 4 H s + 38 0.152539 9 H s 43 -0.146824 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.694601D-01 + MO Center= -2.6D-01, -5.0D-01, 2.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210054 1 C py 23 -0.197890 5 H s + 24 -0.187323 5 H s 42 0.172466 10 C px + 8 0.170462 1 C py 27 -0.167783 6 C px + 5 -0.151033 1 C pz 3 -0.146424 1 C px + 36 -0.137533 8 H s 37 -0.133843 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.629215D-01 + MO Center= 1.6D-01, 3.7D-01, -2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.247381 10 C px 12 0.241685 2 C px + 46 -0.208055 10 C px 3 -0.196010 1 C px + 27 -0.178852 6 C px 51 -0.165604 12 H s + 52 -0.161805 12 H s 16 0.152969 2 C px + 7 -0.149923 1 C px 39 0.127217 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.355936D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.249266 2 C py 43 -0.228158 10 C py + 3 -0.174853 1 C px 47 -0.174757 10 C py + 17 0.171261 2 C py 35 0.165004 7 H s + 4 -0.158335 1 C py 28 -0.155403 6 C py + 44 0.150895 10 C pz 34 0.149361 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.414190D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325412 6 C pz 29 0.299986 6 C pz + 18 0.272215 2 C pz 14 0.267038 2 C pz + 32 0.186771 6 C py 28 0.174341 6 C py + 13 0.143925 2 C py 17 0.144317 2 C py + 39 0.134633 9 H s 20 0.127564 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.668081D-02 + MO Center= 5.1D-01, -3.5D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.547569 6 C pz 18 0.527698 2 C pz + 14 0.321483 2 C pz 32 -0.321326 6 C py + 20 0.313184 3 H s 17 0.299770 2 C py + 29 -0.291334 6 C pz 39 0.279362 9 H s + 22 -0.247268 4 H s 50 -0.235126 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.175421D-01 + MO Center= -2.4D-01, 2.9D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236220 1 C s 45 1.207312 10 C s + 24 -0.666066 5 H s 52 -0.656918 12 H s + 22 -0.649711 4 H s 30 0.649626 6 C s + 39 -0.635875 9 H s 20 -0.622414 3 H s + 50 -0.622997 11 H s 37 -0.526701 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.553853D-01 + MO Center= -2.0D-01, 2.6D-02, -9.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.812079 12 H s 24 0.798003 5 H s + 46 -0.773215 10 C px 22 -0.658720 4 H s + 39 -0.639811 9 H s 50 -0.607505 11 H s + 20 -0.593326 3 H s 8 0.535935 1 C py + 37 0.482123 8 H s 35 0.450017 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.675109D-01 + MO Center= 6.1D-01, -3.9D-01, 3.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.997634 8 H s 35 0.930725 7 H s + 32 0.654684 6 C py 24 0.620695 5 H s + 8 0.561340 1 C py 52 -0.527338 12 H s + 45 -0.470015 10 C s 46 0.449383 10 C px + 6 0.438803 1 C s 31 0.439823 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.819057D-01 + MO Center= -6.6D-01, 1.1D-01, -3.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.711066 1 C s 45 -1.567561 10 C s + 39 0.851187 9 H s 24 -0.798278 5 H s + 22 -0.788625 4 H s 20 -0.777081 3 H s + 52 0.721785 12 H s 50 0.679297 11 H s + 7 -0.289632 1 C px 48 0.278504 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.928823D-01 + MO Center= 8.8D-02, -3.3D-02, -1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.144778 6 C s 39 0.860812 9 H s + 50 -0.773340 11 H s 35 -0.727685 7 H s + 48 0.662859 10 C pz 37 -0.658282 8 H s + 20 0.638303 3 H s 6 -0.537342 1 C s + 22 -0.529223 4 H s 24 0.493111 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.973013D-01 + MO Center= 3.2D-01, -1.1D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.430558 6 C s 35 -0.899498 7 H s + 45 -0.788490 10 C s 37 -0.775101 8 H s + 50 0.716664 11 H s 22 0.627957 4 H s + 52 0.630821 12 H s 9 -0.602488 1 C pz + 48 -0.565016 10 C pz 6 -0.541646 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.023944D-01 + MO Center= -1.0D+00, 1.6D-01, -3.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.095405 3 H s 22 -1.014689 4 H s + 50 0.929105 11 H s 9 0.886556 1 C pz + 39 -0.848760 9 H s 48 -0.698408 10 C pz + 8 0.449092 1 C py 47 -0.435975 10 C py + 5 0.236806 1 C pz 7 -0.232792 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.364083D-01 + MO Center= 3.1D-01, -1.5D-01, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.065805 12 H s 24 1.024753 5 H s + 46 0.859649 10 C px 35 -0.805356 7 H s + 37 0.761425 8 H s 8 0.607405 1 C py + 50 0.529002 11 H s 22 -0.510664 4 H s + 32 -0.512620 6 C py 45 0.510212 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.560309D-01 + MO Center= -2.2D-01, 6.5D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.918203 2 C s 45 -1.138298 10 C s + 6 -1.072898 1 C s 47 0.986068 10 C py + 7 -0.961919 1 C px 30 -0.750932 6 C s + 16 -0.589631 2 C px 8 -0.574284 1 C py + 48 -0.436595 10 C pz 18 -0.335137 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.477815D-01 + MO Center= 2.5D-01, -1.6D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.832126 2 C py 16 1.361050 2 C px + 7 1.327845 1 C px 32 -1.200024 6 C py + 45 -1.202422 10 C s 6 1.162937 1 C s + 47 1.141819 10 C py 37 1.134634 8 H s + 35 -1.093565 7 H s 18 -0.781055 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.350330D-01 + MO Center= 1.1D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.921254 6 C s 16 -2.588788 2 C px + 31 -2.426445 6 C px 15 -2.306756 2 C s + 17 1.240279 2 C py 18 -1.216021 2 C pz + 32 1.117336 6 C py 33 -1.070724 6 C pz + 8 -0.850252 1 C py 46 0.832805 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.528782D-01 + MO Center= -3.9D-01, 8.8D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.599149 10 C px 8 0.564890 1 C py + 4 -0.457601 1 C py 42 0.454564 10 C px + 23 0.366170 5 H s 51 0.359959 12 H s + 9 -0.354414 1 C pz 47 -0.335526 10 C py + 15 -0.301560 2 C s 27 -0.300338 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.932452D-01 + MO Center= -3.1D-01, -4.9D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.059195 1 C px 3 -0.691878 1 C px + 32 -0.564917 6 C py 16 0.547685 2 C px + 46 -0.455637 10 C px 31 -0.443963 6 C px + 47 0.341836 10 C py 48 -0.339669 10 C pz + 6 0.324928 1 C s 27 0.302157 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.037454D-01 + MO Center= 3.9D-01, -2.1D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.599262 6 C pz 47 -0.583667 10 C py + 9 -0.539404 1 C pz 33 -0.535881 6 C pz + 14 0.441902 2 C pz 43 0.323199 10 C py + 48 -0.309398 10 C pz 5 0.277510 1 C pz + 13 0.268625 2 C py 49 0.259310 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.165565D-01 + MO Center= 2.0D-01, 3.4D-01, -1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.855814 10 C py 16 0.785331 2 C px + 48 0.614074 10 C pz 15 -0.605526 2 C s + 43 0.587794 10 C py 8 0.573049 1 C py + 7 0.526336 1 C px 30 -0.497455 6 C s + 18 0.455619 2 C pz 44 -0.453654 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.708006D-01 + MO Center= -3.4D-01, 1.0D-01, -1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.908853 10 C pz 9 -0.815170 1 C pz + 44 -0.563385 10 C pz 8 -0.547015 1 C py + 47 0.548955 10 C py 5 0.491376 1 C pz + 19 -0.340020 3 H s 21 0.324790 4 H s + 4 0.312329 1 C py 38 0.309921 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.169156D-01 + MO Center= 6.9D-01, -3.0D-01, 3.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.798666 6 C pz 29 -0.683681 6 C pz + 32 0.499833 6 C py 17 -0.461939 2 C py + 28 -0.432986 6 C py 14 0.395939 2 C pz + 18 -0.366415 2 C pz 48 -0.330545 10 C pz + 13 0.295261 2 C py 49 0.273279 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.461047D-01 + MO Center= 2.0D-01, -8.3D-02, 6.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.845532 2 C px 17 0.803328 2 C py + 47 0.710012 10 C py 13 -0.609553 2 C py + 8 0.602550 1 C py 48 -0.488292 10 C pz + 7 0.469554 1 C px 30 -0.439751 6 C s + 34 0.425484 7 H s 51 -0.387163 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.497800D-01 + MO Center= 1.0D+00, -5.6D-01, 5.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.664236 8 H s 7 0.631079 1 C px + 30 0.610176 6 C s 12 -0.528680 2 C px + 34 -0.504387 7 H s 31 0.488881 6 C px + 17 0.450700 2 C py 27 -0.446236 6 C px + 46 0.399520 10 C px 33 0.309019 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.932719D-01 + MO Center= -1.4D-01, -1.7D-01, 8.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.508401 2 C px 18 1.353320 2 C pz + 30 -1.324605 6 C s 46 -0.992354 10 C px + 9 -0.949926 1 C pz 45 0.832963 10 C s + 17 -0.783868 2 C py 6 0.694202 1 C s + 7 -0.574475 1 C px 24 0.557118 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.290533D-01 + MO Center= -1.9D-01, -7.0D-02, -6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.100360 10 C pz 8 1.056030 1 C py + 9 0.999402 1 C pz 17 -0.986859 2 C py + 18 -0.865910 2 C pz 16 0.788992 2 C px + 47 0.713374 10 C py 22 -0.671096 4 H s + 50 -0.620524 11 H s 46 -0.569071 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.688348D-01 + MO Center= -6.1D-01, 1.6D-01, -3.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.997563 2 C px 30 -0.753103 6 C s + 46 -0.582734 10 C px 38 0.524950 9 H s + 19 0.515442 3 H s 21 0.488220 4 H s + 18 0.465293 2 C pz 49 0.465201 11 H s + 20 -0.419476 3 H s 50 -0.415146 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.932407D-01 + MO Center= 7.8D-02, -3.7D-02, -2.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.378598 10 C px 17 -1.054568 2 C py + 52 -0.847811 12 H s 8 0.841726 1 C py + 16 -0.795648 2 C px 9 -0.774333 1 C pz + 24 0.769429 5 H s 6 -0.722315 1 C s + 37 -0.705948 8 H s 45 0.684134 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.038688D+00 + MO Center= -7.6D-01, 1.3D-01, -3.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.734001 2 C pz 20 0.728520 3 H s + 19 -0.615502 3 H s 22 -0.603103 4 H s + 39 0.599181 9 H s 50 -0.571032 11 H s + 21 0.566370 4 H s 49 0.531470 11 H s + 38 -0.526076 9 H s 14 -0.397632 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053549D+00 + MO Center= 9.4D-01, -5.4D-01, 5.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.478494 6 C py 35 1.332348 7 H s + 37 -1.325497 8 H s 31 0.982085 6 C px + 28 -0.723889 6 C py 46 -0.713691 10 C px + 33 -0.625963 6 C pz 22 0.544515 4 H s + 8 -0.510818 1 C py 27 -0.489607 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.074544D+00 + MO Center= -9.0D-01, 4.2D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.048701 9 H s 20 -0.952831 3 H s + 50 -0.925295 11 H s 22 0.885934 4 H s + 38 -0.655511 9 H s 49 0.578304 11 H s + 48 0.569635 10 C pz 9 -0.564297 1 C pz + 19 0.561269 3 H s 21 -0.539242 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.090498D+00 + MO Center= -3.3D-01, -5.6D-01, 2.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.924024 5 H s 24 -0.743097 5 H s + 17 -0.636940 2 C py 51 -0.606999 12 H s + 32 -0.556642 6 C py 46 0.512863 10 C px + 7 -0.492423 1 C px 31 -0.462132 6 C px + 45 0.371957 10 C s 52 0.362771 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.112440D+00 + MO Center= 4.9D-01, 1.5D-01, -2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.956500 12 H s 24 0.873358 5 H s + 51 -0.874622 12 H s 35 -0.628606 7 H s + 23 -0.608070 5 H s 37 -0.591445 8 H s + 31 0.545708 6 C px 30 0.436939 6 C s + 6 -0.434649 1 C s 32 -0.417886 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.144208D+00 + MO Center= -6.0D-01, 4.0D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.901983 12 H s 47 -0.836029 10 C py + 8 -0.791215 1 C py 24 -0.732355 5 H s + 46 -0.692832 10 C px 6 0.581675 1 C s + 45 -0.552532 10 C s 50 0.518902 11 H s + 49 -0.514661 11 H s 38 -0.506376 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.165476D+00 + MO Center= 2.4D-01, -2.5D-01, 2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.776587 2 C px 30 -1.695494 6 C s + 31 1.488471 6 C px 17 -1.392148 2 C py + 18 1.323803 2 C pz 35 -0.751426 7 H s + 37 -0.735074 8 H s 45 0.727665 10 C s + 15 0.678422 2 C s 12 -0.671762 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.422688D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.275462 6 C s 26 -1.242845 6 C s + 11 -0.937325 2 C s 15 0.914031 2 C s + 16 -0.824209 2 C px 37 -0.625629 8 H s + 35 -0.597747 7 H s 45 0.569692 10 C s + 2 -0.549399 1 C s 41 -0.545604 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.525109D+00 + MO Center= 6.7D-01, -4.3D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.122551 2 C py 16 2.262964 2 C px + 32 -2.260951 6 C py 45 -1.537648 10 C s + 31 -1.497494 6 C px 18 -1.352561 2 C pz + 6 1.328113 1 C s 33 1.018146 6 C pz + 7 0.862188 1 C px 35 -0.802125 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.748855D+00 + MO Center= 4.4D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.764711 6 C s 6 -2.094736 1 C s + 16 -1.845149 2 C px 45 -1.790075 10 C s + 15 -1.737189 2 C s 26 -1.313321 6 C s + 2 0.957220 1 C s 41 0.953613 10 C s + 31 -0.910038 6 C px 11 0.688259 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911231D+00 + MO Center= 7.6D-02, -7.2D-02, 3.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.071786 2 C s 45 -2.782786 10 C s + 6 -2.515468 1 C s 30 -2.306320 6 C s + 11 -1.640057 2 C s 41 0.992383 10 C s + 2 0.877960 1 C s 31 0.659999 6 C px + 7 -0.598538 1 C px 47 0.521798 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.041658D+00 + MO Center= -5.4D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.147989 1 C s 45 -4.007820 10 C s + 17 2.276906 2 C py 16 1.638364 2 C px + 2 -1.513998 1 C s 41 1.470495 10 C s + 18 -0.959267 2 C pz 32 -0.861611 6 C py + 47 0.783831 10 C py 7 0.776954 1 C px + + + center of mass + -------------- + x = 0.16325559 y = -0.23372942 z = 0.09795204 + + moments of inertia (a.u.) + ------------------ + 211.044881486763 -23.645574136262 -23.374338980781 + -23.645574136262 248.576343674999 75.634868783313 + -23.374338980781 75.634868783313 339.498999013267 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.165572 -2.089158 -2.089158 4.012743 + 1 0 1 0 0.056173 3.526866 3.526866 -6.997560 + 1 0 0 1 -0.094704 -1.264392 -1.264392 2.434079 + + 2 2 0 0 -19.078659 -71.010959 -71.010959 122.943259 + 2 1 1 0 0.386416 -7.294192 -7.294192 14.974800 + 2 1 0 1 0.137042 -7.098864 -7.098864 14.334770 + 2 0 2 0 -19.487336 -60.315371 -60.315371 101.143405 + 2 0 1 1 -0.663662 23.777598 23.777598 -48.218858 + 2 0 0 2 -20.480742 -31.268275 -31.268275 42.055807 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.243537 -1.558649 0.350578 0.007385 0.003919 -0.002893 + 2 C 0.312846 -0.300531 0.220689 -0.001404 -0.000889 0.000958 + 3 H -2.967129 -2.033419 -1.552660 -0.003817 -0.001991 -0.003304 + 4 H -3.654508 -0.289852 1.221653 -0.003283 0.002284 0.000934 + 5 H -2.162257 -3.311545 1.457975 0.000566 -0.001986 0.000913 + 6 C 2.415236 -1.293146 1.170841 0.000571 0.003416 -0.003893 + 7 H 2.365258 -3.066654 2.186815 -0.003320 0.002669 -0.001130 + 8 H 4.216875 -0.340025 0.957557 -0.001248 0.001333 -0.002004 + 9 H -0.191294 1.653770 -3.192249 -0.001124 -0.009312 -0.003422 + 10 C 0.373568 2.135845 -1.231727 0.007081 -0.000673 0.010588 + 11 H -0.996229 3.496373 -0.452272 -0.001714 0.001049 0.003129 + 12 H 2.253349 2.992679 -1.255023 0.000306 0.000180 0.000126 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 6 energy= -156.371730 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 80.6 + Time prior to 1st pass: 80.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3721978844 -2.76D+02 4.05D-04 3.67D-04 80.6 + d= 0,ls=0.0,diis 2 -156.3722336096 -3.57D-05 2.66D-04 1.45D-04 80.7 + d= 0,ls=0.0,diis 3 -156.3722453812 -1.18D-05 1.30D-04 5.40D-05 80.7 + d= 0,ls=0.0,diis 4 -156.3722517609 -6.38D-06 3.31D-05 7.35D-06 80.7 + d= 0,ls=0.0,diis 5 -156.3722527215 -9.61D-07 2.37D-06 1.32D-08 80.8 + + + Total DFT energy = -156.372252721452 + One electron energy = -445.339228169632 + Coulomb energy = 193.935002423644 + Exchange-Corr. energy = -24.590350593060 + Nuclear repulsion energy = 119.622323617596 + + Numeric. integr. density = 32.000021780462 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012783D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985237 2 C s 11 0.110087 2 C s + 15 -0.096067 2 C s 30 0.033592 6 C s + 1 -0.028672 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011513D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 1.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.980495 1 C s 2 0.112031 1 C s + 40 -0.104380 10 C s 6 -0.094535 1 C s + 10 0.025591 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011262D+01 + MO Center= 1.8D-01, 1.1D+00, -6.5D-01, r^2= 1.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.980438 10 C s 41 0.111685 10 C s + 1 0.102969 1 C s 45 -0.093164 10 C s + 10 0.026104 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010020D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985164 6 C s 26 0.106576 6 C s + 30 -0.081774 6 C s 15 0.025739 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.058156D-01 + MO Center= 1.3D-01, -1.2D-01, 5.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332947 2 C s 45 0.241295 10 C s + 6 0.232703 1 C s 30 0.197864 6 C s + 11 0.172746 2 C s 10 -0.163089 2 C s + 26 0.113481 6 C s 25 -0.102814 6 C s + 40 -0.101201 10 C s 41 0.100505 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.897970D-01 + MO Center= -5.3D-01, -1.8D-02, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.493029 1 C s 45 -0.427734 10 C s + 1 -0.161487 1 C s 2 0.152868 1 C s + 40 0.139661 10 C s 41 -0.131549 10 C s + 13 -0.105774 2 C py 23 0.097906 5 H s + 12 -0.094132 2 C px 19 0.090347 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786533D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416028 6 C s 45 -0.336304 10 C s + 6 -0.241515 1 C s 26 0.172417 6 C s + 25 -0.163803 6 C s 12 0.156381 2 C px + 40 0.109639 10 C s 41 -0.105049 10 C s + 34 0.096657 7 H s 36 0.093254 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.191794D-01 + MO Center= 4.3D-01, -2.8D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467002 2 C s 30 -0.279866 6 C s + 45 -0.194885 10 C s 6 -0.188817 1 C s + 27 -0.177153 6 C px 3 0.145654 1 C px + 43 -0.142324 10 C py 11 0.138249 2 C s + 10 -0.134110 2 C s 36 -0.126694 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.534372D-01 + MO Center= 4.6D-01, -2.9D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.226117 6 C py 3 -0.169069 1 C px + 34 -0.158655 7 H s 13 0.147316 2 C py + 32 0.143629 6 C py 12 0.133628 2 C px + 36 0.132070 8 H s 42 0.128707 10 C px + 35 -0.126194 7 H s 27 0.120067 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.439369D-01 + MO Center= 2.1D-01, -1.5D-01, 9.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.199630 6 C px 4 0.193401 1 C py + 42 -0.184923 10 C px 12 -0.178452 2 C px + 51 -0.150017 12 H s 23 -0.148790 5 H s + 8 0.138473 1 C py 30 0.136519 6 C s + 46 -0.135997 10 C px 43 -0.125779 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.305622D-01 + MO Center= -5.3D-01, 2.2D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.217411 10 C pz 5 0.201071 1 C pz + 48 0.160116 10 C pz 9 0.148891 1 C pz + 38 -0.146383 9 H s 14 0.135379 2 C pz + 39 -0.135390 9 H s 21 0.133799 4 H s + 49 0.132784 11 H s 19 -0.129666 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.827977D-01 + MO Center= -7.7D-01, 2.0D-01, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.250433 1 C pz 44 -0.220169 10 C pz + 9 0.202013 1 C pz 48 -0.177911 10 C pz + 19 -0.172708 3 H s 20 -0.160352 3 H s + 49 -0.159657 11 H s 21 0.155869 4 H s + 38 0.154015 9 H s 43 -0.145733 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.692225D-01 + MO Center= -2.1D-01, -4.4D-01, 1.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.208989 1 C py 23 -0.196039 5 H s + 24 -0.185970 5 H s 42 0.186686 10 C px + 8 0.168824 1 C py 27 -0.156434 6 C px + 5 -0.151130 1 C pz 46 0.144095 10 C px + 51 0.136204 12 H s 3 -0.134392 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.633774D-01 + MO Center= 1.3D-01, 3.0D-01, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.241314 2 C px 42 -0.236604 10 C px + 3 -0.199412 1 C px 46 -0.199621 10 C px + 27 -0.185369 6 C px 51 -0.155610 12 H s + 7 -0.152887 1 C px 16 0.152826 2 C px + 52 -0.151220 12 H s 39 0.126861 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.356815D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.245244 2 C py 43 -0.228318 10 C py + 3 -0.180728 1 C px 47 -0.175443 10 C py + 17 0.168540 2 C py 35 0.162685 7 H s + 4 -0.157301 1 C py 28 -0.153202 6 C py + 34 0.147687 7 H s 44 0.143886 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.415105D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.324277 6 C pz 29 0.299040 6 C pz + 18 0.269987 2 C pz 14 0.265791 2 C pz + 32 0.187726 6 C py 28 0.174781 6 C py + 13 0.146605 2 C py 17 0.147318 2 C py + 39 0.133112 9 H s 20 0.127140 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.639417D-02 + MO Center= 5.1D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.546433 6 C pz 18 0.526252 2 C pz + 14 0.320436 2 C pz 32 -0.321625 6 C py + 17 0.301806 2 C py 20 0.301219 3 H s + 29 -0.291505 6 C pz 39 0.275069 9 H s + 22 -0.253246 4 H s 50 -0.242851 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.177614D-01 + MO Center= -2.3D-01, 2.4D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.235023 1 C s 45 1.211074 10 C s + 24 -0.672106 5 H s 52 -0.663149 12 H s + 30 0.651430 6 C s 22 -0.642932 4 H s + 39 -0.632789 9 H s 20 -0.622326 3 H s + 50 -0.621569 11 H s 37 -0.525018 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.556246D-01 + MO Center= -2.3D-01, 1.2D-02, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.799092 5 H s 52 0.802152 12 H s + 46 -0.772236 10 C px 22 -0.661184 4 H s + 39 -0.640746 9 H s 20 -0.612062 3 H s + 50 -0.608715 11 H s 8 0.541735 1 C py + 37 0.467643 8 H s 35 0.456254 7 H s + + Vector 20 Occ=0.000000D+00 E= 1.671278D-01 + MO Center= 6.2D-01, -3.7D-01, 3.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.996186 8 H s 35 0.926134 7 H s + 32 0.648835 6 C py 24 0.592618 5 H s + 8 0.544377 1 C py 52 -0.530068 12 H s + 45 -0.492155 10 C s 6 0.463293 1 C s + 46 0.455858 10 C px 31 0.444786 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.817825D-01 + MO Center= -6.5D-01, 1.2D-01, -3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.695146 1 C s 45 -1.574669 10 C s + 39 0.831557 9 H s 24 -0.808315 5 H s + 22 -0.778894 4 H s 20 -0.768418 3 H s + 52 0.737909 12 H s 50 0.692254 11 H s + 7 -0.293203 1 C px 47 -0.264118 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.935989D-01 + MO Center= 2.1D-01, -1.0D-01, -1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.247108 6 C s 39 0.826646 9 H s + 35 -0.784322 7 H s 50 -0.715881 11 H s + 37 -0.711976 8 H s 48 0.627494 10 C pz + 20 0.606468 3 H s 6 -0.568964 1 C s + 45 -0.531898 10 C s 24 0.515156 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.967315D-01 + MO Center= 2.1D-01, -2.5D-02, 2.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.348841 6 C s 35 -0.843466 7 H s + 50 0.774860 11 H s 37 -0.738903 8 H s + 45 -0.731277 10 C s 22 0.651722 4 H s + 9 -0.621101 1 C pz 48 -0.619856 10 C pz + 52 0.587269 12 H s 20 -0.563161 3 H s + + Vector 24 Occ=0.000000D+00 E= 2.019847D-01 + MO Center= -1.0D+00, 1.6D-01, -3.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.094407 3 H s 22 -1.031415 4 H s + 50 0.917730 11 H s 9 0.887507 1 C pz + 39 -0.847977 9 H s 48 -0.696694 10 C pz + 8 0.466602 1 C py 47 -0.427675 10 C py + 5 0.236803 1 C pz 7 -0.221251 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.361956D-01 + MO Center= 3.1D-01, -1.6D-01, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.066956 12 H s 24 1.025002 5 H s + 46 0.864152 10 C px 35 -0.795519 7 H s + 37 0.765460 8 H s 8 0.598720 1 C py + 50 0.517565 11 H s 32 -0.511367 6 C py + 22 -0.500089 4 H s 7 -0.490040 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.547953D-01 + MO Center= -2.2D-01, 1.3D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.908579 2 C s 45 -1.133199 10 C s + 6 -1.072458 1 C s 47 0.979184 10 C py + 7 -0.948902 1 C px 30 -0.743130 6 C s + 16 -0.589595 2 C px 8 -0.581874 1 C py + 48 -0.453166 10 C pz 18 -0.323844 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.474856D-01 + MO Center= 2.5D-01, -1.7D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.833189 2 C py 16 1.342577 2 C px + 7 1.327576 1 C px 32 -1.188460 6 C py + 45 -1.190482 10 C s 6 1.159753 1 C s + 47 1.137468 10 C py 37 1.128061 8 H s + 35 -1.095568 7 H s 18 -0.788026 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.353620D-01 + MO Center= 1.1D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.908511 6 C s 16 -2.579222 2 C px + 31 -2.416311 6 C px 15 -2.309952 2 C s + 17 1.229153 2 C py 18 -1.226843 2 C pz + 32 1.114793 6 C py 33 -1.096818 6 C pz + 8 -0.846125 1 C py 46 0.829740 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.525096D-01 + MO Center= -3.9D-01, 8.9D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.606472 10 C px 8 0.568510 1 C py + 4 -0.458633 1 C py 42 0.457764 10 C px + 23 0.365185 5 H s 51 0.360598 12 H s + 9 -0.354221 1 C pz 47 -0.323127 10 C py + 15 -0.297285 2 C s 27 -0.297448 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.936316D-01 + MO Center= -2.6D-01, -4.3D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.036466 1 C px 3 -0.673421 1 C px + 32 -0.571506 6 C py 16 0.502184 2 C px + 31 -0.448399 6 C px 46 -0.447319 10 C px + 47 0.405770 10 C py 48 -0.350931 10 C pz + 6 0.306263 1 C s 36 0.305403 8 H s + + Vector 31 Occ=0.000000D+00 E= 7.034806D-01 + MO Center= 3.8D-01, -2.4D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.589892 6 C pz 9 -0.532619 1 C pz + 33 -0.523363 6 C pz 47 -0.524506 10 C py + 14 0.449231 2 C pz 48 -0.350282 10 C pz + 43 0.290088 10 C py 5 0.276459 1 C pz + 13 0.276142 2 C py 49 0.250841 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.151107D-01 + MO Center= 1.6D-01, 3.1D-01, -1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.869992 10 C py 16 0.809945 2 C px + 15 -0.630827 2 C s 48 0.599429 10 C pz + 43 0.589963 10 C py 8 0.574605 1 C py + 7 0.564577 1 C px 30 -0.506533 6 C s + 18 0.462193 2 C pz 17 -0.445173 2 C py + + Vector 33 Occ=0.000000D+00 E= 7.711385D-01 + MO Center= -3.4D-01, 9.5D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.905218 10 C pz 9 0.834640 1 C pz + 44 0.554910 10 C pz 8 0.540639 1 C py + 47 -0.540797 10 C py 5 -0.499311 1 C pz + 19 0.336359 3 H s 21 -0.325722 4 H s + 4 -0.310962 1 C py 38 -0.309060 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.162241D-01 + MO Center= 7.1D-01, -3.2D-01, 3.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.814354 6 C pz 29 -0.697794 6 C pz + 32 0.494201 6 C py 28 -0.427756 6 C py + 17 -0.417675 2 C py 18 -0.416900 2 C pz + 14 0.407668 2 C pz 48 -0.294757 10 C pz + 13 0.288127 2 C py 49 0.272581 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.457634D-01 + MO Center= 6.3D-02, -4.5D-02, -2.9D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.898321 2 C py 16 0.829221 2 C px + 47 0.749181 10 C py 13 -0.613817 2 C py + 8 0.588559 1 C py 7 0.585597 1 C px + 48 -0.485495 10 C pz 51 -0.401742 12 H s + 23 0.378215 5 H s 34 0.344741 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.491923D-01 + MO Center= 1.2D+00, -6.3D-01, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671255 8 H s 30 0.650661 6 C s + 34 -0.569017 7 H s 7 0.543270 1 C px + 31 0.529465 6 C px 12 -0.476038 2 C px + 27 -0.467684 6 C px 46 0.396493 10 C px + 33 0.315104 6 C pz 17 0.306457 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.954103D-01 + MO Center= -1.4D-01, -1.3D-01, 4.4D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.609359 2 C px 30 -1.387103 6 C s + 18 1.262009 2 C pz 46 -1.049872 10 C px + 9 -0.891573 1 C pz 45 0.835248 10 C s + 17 -0.819498 2 C py 6 0.722075 1 C s + 8 0.634773 1 C py 7 -0.585419 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.289451D-01 + MO Center= -1.8D-01, -6.3D-02, -6.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.133722 10 C pz 9 1.070519 1 C pz + 8 0.990350 1 C py 18 -0.965685 2 C pz + 17 -0.925487 2 C py 47 0.724970 10 C py + 16 0.668623 2 C px 22 -0.648329 4 H s + 50 -0.604939 11 H s 46 -0.499959 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.680587D-01 + MO Center= -6.0D-01, 1.8D-01, -3.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.991215 2 C px 30 -0.744722 6 C s + 46 -0.579792 10 C px 38 0.521358 9 H s + 19 0.507843 3 H s 21 0.489991 4 H s + 49 0.471770 11 H s 18 0.443685 2 C pz + 50 -0.413734 11 H s 39 -0.407232 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.931583D-01 + MO Center= 6.7D-02, -6.0D-02, -1.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.364655 10 C px 17 -1.057894 2 C py + 8 0.865133 1 C py 52 -0.832221 12 H s + 24 0.776324 5 H s 16 -0.771921 2 C px + 9 -0.757390 1 C pz 6 -0.712135 1 C s + 37 -0.702779 8 H s 45 0.687372 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.039059D+00 + MO Center= -7.6D-01, 1.6D-01, -3.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.729582 2 C pz 20 0.704051 3 H s + 22 -0.613774 4 H s 39 0.609513 9 H s + 19 -0.604286 3 H s 50 -0.587561 11 H s + 21 0.568490 4 H s 38 -0.538097 9 H s + 49 0.540647 11 H s 14 -0.398732 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053130D+00 + MO Center= 9.6D-01, -5.5D-01, 5.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.478062 6 C py 35 1.337307 7 H s + 37 -1.328606 8 H s 31 0.988068 6 C px + 28 -0.725428 6 C py 46 -0.705841 10 C px + 33 -0.633230 6 C pz 8 -0.500984 1 C py + 22 0.498117 4 H s 27 -0.492773 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.073799D+00 + MO Center= -9.4D-01, 4.2D-01, -6.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.023768 9 H s 20 0.955857 3 H s + 50 0.940357 11 H s 22 -0.908878 4 H s + 38 0.636867 9 H s 49 -0.582337 11 H s + 48 -0.574588 10 C pz 9 0.568373 1 C pz + 19 -0.570159 3 H s 21 0.552712 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.090014D+00 + MO Center= -2.9D-01, -4.9D-01, 2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.904000 5 H s 24 -0.718207 5 H s + 17 -0.630242 2 C py 51 -0.632687 12 H s + 32 -0.565304 6 C py 46 0.508430 10 C px + 7 -0.483907 1 C px 31 -0.456823 6 C px + 52 0.393972 12 H s 45 0.363635 10 C s + + Vector 45 Occ=0.000000D+00 E= 1.111454D+00 + MO Center= 4.8D-01, 1.0D-01, -1.9D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.968401 12 H s 24 0.878708 5 H s + 51 -0.863692 12 H s 23 -0.631196 5 H s + 35 -0.627717 7 H s 37 -0.601782 8 H s + 31 0.565995 6 C px 30 0.427095 6 C s + 6 -0.411038 1 C s 32 -0.399367 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.143168D+00 + MO Center= -6.3D-01, 3.7D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884246 12 H s 8 0.811167 1 C py + 47 0.802756 10 C py 24 0.751604 5 H s + 46 0.689428 10 C px 6 -0.572476 1 C s + 45 0.564757 10 C s 49 0.508015 11 H s + 50 -0.502701 11 H s 38 0.498997 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.165825D+00 + MO Center= 2.5D-01, -2.3D-01, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.780060 2 C px 30 -1.695819 6 C s + 31 1.477041 6 C px 17 -1.379896 2 C py + 18 1.339898 2 C pz 35 -0.746753 7 H s + 37 -0.739594 8 H s 45 0.707318 10 C s + 15 0.688260 2 C s 12 -0.672810 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.422107D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.269671 6 C s 26 -1.242294 6 C s + 11 -0.937363 2 C s 15 0.915660 2 C s + 16 -0.811635 2 C px 37 -0.622753 8 H s + 35 -0.599827 7 H s 45 0.561874 10 C s + 2 -0.548181 1 C s 41 -0.546509 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.524376D+00 + MO Center= 6.7D-01, -4.2D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.123113 2 C py 16 2.246657 2 C px + 32 -2.246290 6 C py 31 -1.502890 6 C px + 45 -1.504160 10 C s 18 -1.359029 2 C pz + 6 1.339174 1 C s 33 1.009034 6 C pz + 7 0.866499 1 C px 35 -0.789196 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.747454D+00 + MO Center= 4.4D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.772042 6 C s 6 -2.050694 1 C s + 16 -1.810432 2 C px 45 -1.810530 10 C s + 15 -1.755854 2 C s 26 -1.316744 6 C s + 2 0.952260 1 C s 41 0.949761 10 C s + 31 -0.929537 6 C px 18 -0.718718 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912016D+00 + MO Center= 6.3D-02, -8.2D-02, 2.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.045171 2 C s 45 -2.750365 10 C s + 6 -2.566752 1 C s 30 -2.276178 6 C s + 11 -1.636155 2 C s 41 0.981705 10 C s + 2 0.900175 1 C s 31 0.646721 6 C px + 7 -0.605564 1 C px 47 0.508035 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.039735D+00 + MO Center= -5.3D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.119468 1 C s 45 -4.029389 10 C s + 17 2.282686 2 C py 16 1.626126 2 C px + 2 -1.505700 1 C s 41 1.476651 10 C s + 18 -0.975896 2 C pz 32 -0.868381 6 C py + 47 0.778333 10 C py 7 0.771799 1 C px + + + center of mass + -------------- + x = 0.16327523 y = -0.23373119 z = 0.09059273 + + moments of inertia (a.u.) + ------------------ + 212.284948807787 -23.583319507732 -23.517331024933 + -23.583319507732 249.018420968098 76.408774392111 + -23.517331024933 76.408774392111 339.728427492358 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.165244 -2.086714 -2.086714 4.008185 + 1 0 1 0 0.060645 3.519044 3.519044 -6.977443 + 1 0 0 1 -0.090248 -1.157980 -1.157980 2.225712 + + 2 2 0 0 -19.084340 -70.925990 -70.925990 122.767640 + 2 1 1 0 0.374510 -7.273937 -7.273937 14.922384 + 2 1 0 1 0.154986 -7.130879 -7.130879 14.416744 + 2 0 2 0 -19.483597 -60.489533 -60.489533 101.495470 + 2 0 1 1 -0.695537 23.996677 23.996677 -48.688890 + 2 0 0 2 -20.460555 -31.478845 -31.478845 42.497136 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.240937 -1.562463 0.349686 0.006995 0.003625 -0.002503 + 2 C 0.316346 -0.304344 0.202082 -0.001231 -0.000887 0.000807 + 3 H -2.979097 -2.021319 -1.550802 -0.003405 -0.001754 -0.003229 + 4 H -3.640707 -0.296826 1.243854 -0.003245 0.002295 0.001175 + 5 H -2.152621 -3.322873 1.445978 0.000440 -0.002239 0.001112 + 6 C 2.414090 -1.292346 1.172228 0.000642 0.003004 -0.003011 + 7 H 2.362335 -3.064973 2.192860 -0.002838 0.002026 -0.000958 + 8 H 4.219588 -0.343593 0.970110 -0.001051 0.001104 -0.001645 + 9 H -0.229912 1.703124 -3.208458 -0.001661 -0.007305 -0.004063 + 10 C 0.369570 2.139249 -1.247647 0.006749 -0.001093 0.009597 + 11 H -0.980964 3.503759 -0.440120 -0.001946 0.001094 0.002563 + 12 H 2.255146 2.984679 -1.285810 0.000552 0.000129 0.000156 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 7 energy= -156.372253 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 81.0 + Time prior to 1st pass: 81.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3726867013 -2.76D+02 3.21D-04 2.31D-04 81.1 + d= 0,ls=0.0,diis 2 -156.3727120836 -2.54D-05 2.09D-04 8.44D-05 81.1 + d= 0,ls=0.0,diis 3 -156.3727182218 -6.14D-06 1.05D-04 3.67D-05 81.2 + d= 0,ls=0.0,diis 4 -156.3727226479 -4.43D-06 2.56D-05 4.40D-06 81.2 + d= 0,ls=0.0,diis 5 -156.3727232232 -5.75D-07 2.00D-06 9.29D-09 81.2 + + + Total DFT energy = -156.372723223230 + One electron energy = -445.037660495151 + Coulomb energy = 193.782540861208 + Exchange-Corr. energy = -24.586954550761 + Nuclear repulsion energy = 119.469350961473 + + Numeric. integr. density = 32.000020081823 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012855D+01 + MO Center= 1.7D-01, -1.6D-01, 9.7D-02, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985312 2 C s 11 0.110040 2 C s + 15 -0.095696 2 C s 30 0.033443 6 C s + 1 -0.026389 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011487D+01 + MO Center= -1.2D+00, -7.9D-01, 1.7D-01, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.975767 1 C s 40 -0.142603 10 C s + 2 0.111578 1 C s 6 -0.094319 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011305D+01 + MO Center= 1.6D-01, 1.1D+00, -6.5D-01, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.975622 10 C s 1 0.141268 1 C s + 41 0.111007 10 C s 45 -0.092246 10 C s + 10 0.026253 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010075D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985155 6 C s 26 0.106536 6 C s + 30 -0.081538 6 C s 15 0.025578 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.048241D-01 + MO Center= 1.2D-01, -1.3D-01, 5.4D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333165 2 C s 45 0.240319 10 C s + 6 0.234438 1 C s 30 0.198559 6 C s + 11 0.172612 2 C s 10 -0.162876 2 C s + 26 0.113732 6 C s 25 -0.103041 6 C s + 40 -0.100571 10 C s 41 0.099908 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.896113D-01 + MO Center= -5.0D-01, 2.5D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.484177 1 C s 45 -0.438470 10 C s + 1 -0.158601 1 C s 2 0.150085 1 C s + 40 0.143302 10 C s 41 -0.135134 10 C s + 13 -0.107564 2 C py 23 0.096502 5 H s + 51 -0.089464 12 H s 12 -0.089007 2 C px + + Vector 7 Occ=2.000000D+00 E=-6.784846D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416751 6 C s 45 -0.323869 10 C s + 6 -0.257418 1 C s 26 0.172586 6 C s + 25 -0.163890 6 C s 12 0.158372 2 C px + 40 0.105675 10 C s 41 -0.101372 10 C s + 34 0.096157 7 H s 36 0.093874 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.194860D-01 + MO Center= 4.4D-01, -2.9D-01, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466251 2 C s 30 -0.280818 6 C s + 45 -0.192570 10 C s 6 -0.188442 1 C s + 27 -0.177050 6 C px 3 0.143689 1 C px + 43 -0.141824 10 C py 11 0.138438 2 C s + 10 -0.134238 2 C s 36 -0.126620 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.529821D-01 + MO Center= 4.6D-01, -2.9D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222972 6 C py 3 -0.170499 1 C px + 34 -0.155076 7 H s 13 0.151409 2 C py + 32 0.142346 6 C py 36 0.135389 8 H s + 12 0.128366 2 C px 27 0.127418 6 C px + 42 0.125505 10 C px 35 -0.123894 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.436537D-01 + MO Center= 2.0D-01, -1.6D-01, 9.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.195378 6 C px 4 0.194206 1 C py + 42 -0.187446 10 C px 12 -0.182899 2 C px + 51 -0.150173 12 H s 23 -0.149295 5 H s + 8 0.139079 1 C py 46 -0.137874 10 C px + 30 0.133402 6 C s 16 -0.122227 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.299372D-01 + MO Center= -5.5D-01, 2.1D-01, -3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.215611 10 C pz 5 0.205601 1 C pz + 48 0.159148 10 C pz 9 0.152223 1 C pz + 38 -0.142980 9 H s 14 0.135944 2 C pz + 21 0.135111 4 H s 49 0.133883 11 H s + 19 -0.131995 3 H s 39 -0.132510 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.828207D-01 + MO Center= -7.6D-01, 2.2D-01, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.245681 1 C pz 44 -0.225799 10 C pz + 9 0.197972 1 C pz 48 -0.182200 10 C pz + 19 -0.168688 3 H s 49 -0.160822 11 H s + 21 0.157884 4 H s 20 -0.155909 3 H s + 38 0.156116 9 H s 50 -0.146969 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.690243D-01 + MO Center= -1.5D-01, -3.5D-01, 1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206287 1 C py 42 0.204722 10 C px + 23 -0.191679 5 H s 24 -0.182084 5 H s + 8 0.165571 1 C py 46 0.159235 10 C px + 5 -0.148608 1 C pz 51 0.148614 12 H s + 27 -0.141864 6 C px 52 0.140203 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.637932D-01 + MO Center= 7.3D-02, 2.1D-01, -1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.239087 2 C px 42 -0.221377 10 C px + 3 -0.202443 1 C px 27 -0.192542 6 C px + 46 -0.187523 10 C px 7 -0.155761 1 C px + 16 0.151262 2 C px 51 -0.141734 12 H s + 52 -0.136812 12 H s 39 0.123869 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.355121D-01 + MO Center= 2.8D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.240144 2 C py 43 -0.227299 10 C py + 3 -0.188262 1 C px 47 -0.175494 10 C py + 17 0.165265 2 C py 35 0.159579 7 H s + 4 -0.155687 1 C py 28 -0.150122 6 C py + 34 0.145357 7 H s 37 -0.144593 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.416029D-01 + MO Center= 5.9D-01, -3.6D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323200 6 C pz 29 0.298168 6 C pz + 18 0.267910 2 C pz 14 0.264617 2 C pz + 32 0.188565 6 C py 28 0.175090 6 C py + 17 0.150481 2 C py 13 0.149532 2 C py + 39 0.130962 9 H s 20 0.126587 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.604870D-02 + MO Center= 5.1D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.545362 6 C pz 18 0.524969 2 C pz + 32 -0.321561 6 C py 14 0.319481 2 C pz + 17 0.304208 2 C py 29 -0.291689 6 C pz + 20 0.287855 3 H s 39 0.270746 9 H s + 22 -0.257594 4 H s 50 -0.249513 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.181236D-01 + MO Center= -2.2D-01, 1.9D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.233742 1 C s 45 1.216659 10 C s + 24 -0.678452 5 H s 52 -0.670964 12 H s + 30 0.653737 6 C s 22 -0.635470 4 H s + 39 -0.629120 9 H s 20 -0.622000 3 H s + 50 -0.620845 11 H s 37 -0.523803 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.560132D-01 + MO Center= -2.5D-01, 8.3D-03, -1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.798147 5 H s 52 0.791847 12 H s + 46 -0.772513 10 C px 22 -0.661367 4 H s + 39 -0.644994 9 H s 20 -0.627638 3 H s + 50 -0.616512 11 H s 8 0.545228 1 C py + 35 0.460109 7 H s 37 0.456441 8 H s + + Vector 20 Occ=0.000000D+00 E= 1.666401D-01 + MO Center= 6.2D-01, -3.6D-01, 3.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.987807 8 H s 35 0.928303 7 H s + 32 0.643774 6 C py 24 0.562057 5 H s + 52 -0.528907 12 H s 8 0.525627 1 C py + 45 -0.514017 10 C s 6 0.490961 1 C s + 46 0.458048 10 C px 31 0.446815 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.817510D-01 + MO Center= -6.3D-01, 1.4D-01, -3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.676779 1 C s 45 -1.584806 10 C s + 24 -0.814804 5 H s 39 0.806670 9 H s + 22 -0.771523 4 H s 20 -0.760933 3 H s + 52 0.758693 12 H s 50 0.707694 11 H s + 7 -0.299401 1 C px 47 -0.282620 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.941992D-01 + MO Center= 5.5D-01, -3.1D-01, 7.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.490813 6 C s 35 -0.921656 7 H s + 37 -0.852565 8 H s 39 0.696661 9 H s + 45 -0.668596 10 C s 6 -0.654900 1 C s + 52 0.589257 12 H s 24 0.585764 5 H s + 50 -0.535886 11 H s 20 0.509181 3 H s + + Vector 23 Occ=0.000000D+00 E= 1.962957D-01 + MO Center= -1.4D-01, 1.7D-01, 1.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.080401 6 C s 50 0.887296 11 H s + 22 0.743780 4 H s 48 -0.730364 10 C pz + 39 -0.698832 9 H s 9 -0.694956 1 C pz + 20 -0.669118 3 H s 35 -0.669981 7 H s + 37 -0.597899 8 H s 45 -0.579909 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.018668D-01 + MO Center= -1.0D+00, 1.9D-01, -3.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.078860 3 H s 22 -1.032252 4 H s + 50 0.923981 11 H s 9 0.874606 1 C pz + 39 -0.870167 9 H s 48 -0.712192 10 C pz + 8 0.476319 1 C py 47 -0.431727 10 C py + 5 0.232479 1 C pz 7 -0.205749 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.358278D-01 + MO Center= 3.0D-01, -1.6D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.065372 12 H s 24 1.028536 5 H s + 46 0.867877 10 C px 35 -0.781968 7 H s + 37 0.764902 8 H s 8 0.591567 1 C py + 7 -0.505210 1 C px 32 -0.506755 6 C py + 50 0.505590 11 H s 22 -0.493717 4 H s + + Vector 26 Occ=0.000000D+00 E= 2.529719D-01 + MO Center= -2.2D-01, 1.8D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.890077 2 C s 45 -1.119718 10 C s + 6 -1.074922 1 C s 47 0.968481 10 C py + 7 -0.932931 1 C px 30 -0.731139 6 C s + 8 -0.589732 1 C py 16 -0.590144 2 C px + 48 -0.471719 10 C pz 18 -0.312180 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.467757D-01 + MO Center= 2.5D-01, -1.8D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.829796 2 C py 7 1.321730 1 C px + 16 1.316436 2 C px 32 -1.174525 6 C py + 45 -1.172115 10 C s 6 1.151333 1 C s + 47 1.129515 10 C py 37 1.120891 8 H s + 35 -1.098156 7 H s 18 -0.794455 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.355936D-01 + MO Center= 1.1D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.891124 6 C s 16 -2.565828 2 C px + 31 -2.403280 6 C px 15 -2.316001 2 C s + 18 -1.235963 2 C pz 17 1.216596 2 C py + 33 -1.123313 6 C pz 32 1.114991 6 C py + 8 -0.840855 1 C py 46 0.823525 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.517583D-01 + MO Center= -3.9D-01, 9.2D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.615459 10 C px 8 0.573125 1 C py + 42 0.462505 10 C px 4 -0.459226 1 C py + 23 0.363641 5 H s 51 0.361100 12 H s + 9 -0.354569 1 C pz 47 -0.305962 10 C py + 27 -0.294335 6 C px 15 -0.289881 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.938019D-01 + MO Center= -2.0D-01, -3.5D-01, 1.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.001046 1 C px 3 -0.645246 1 C px + 32 -0.581384 6 C py 47 0.483677 10 C py + 31 -0.447974 6 C px 16 0.443088 2 C px + 46 -0.433009 10 C px 48 -0.373295 10 C pz + 43 -0.333003 10 C py 36 0.309592 8 H s + + Vector 31 Occ=0.000000D+00 E= 7.032111D-01 + MO Center= 3.7D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.576241 6 C pz 9 -0.523747 1 C pz + 33 -0.508681 6 C pz 14 0.457191 2 C pz + 47 -0.456175 10 C py 48 -0.395159 10 C pz + 13 0.282574 2 C py 5 0.274080 1 C pz + 28 0.271767 6 C py 32 -0.255327 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.132989D-01 + MO Center= 9.2D-02, 2.5D-01, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.877280 10 C py 16 0.839975 2 C px + 15 -0.664040 2 C s 7 0.620759 1 C px + 43 0.585312 10 C py 8 0.578466 1 C py + 48 0.575994 10 C pz 30 -0.514576 6 C s + 18 0.466878 2 C pz 3 -0.461163 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.711687D-01 + MO Center= -3.5D-01, 9.0D-02, -1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.900542 10 C pz 9 0.854232 1 C pz + 44 0.544701 10 C pz 8 0.534509 1 C py + 47 -0.533586 10 C py 5 -0.507073 1 C pz + 19 0.331374 3 H s 21 -0.325188 4 H s + 4 -0.309596 1 C py 38 -0.310838 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.151853D-01 + MO Center= 7.1D-01, -3.5D-01, 3.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.825557 6 C pz 29 -0.709576 6 C pz + 32 0.491389 6 C py 18 -0.458335 2 C pz + 28 -0.425474 6 C py 14 0.416388 2 C pz + 17 -0.373366 2 C py 13 0.277138 2 C py + 49 0.266753 11 H s 38 -0.261136 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.447527D-01 + MO Center= -1.2D-02, -3.7D-02, -2.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.968714 2 C py 16 0.789939 2 C px + 47 0.768788 10 C py 7 0.675521 1 C px + 13 -0.609343 2 C py 8 0.556808 1 C py + 48 -0.467292 10 C pz 51 -0.405220 12 H s + 18 -0.398581 2 C pz 12 -0.390602 2 C px + + Vector 36 Occ=0.000000D+00 E= 8.487604D-01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.663953 8 H s 30 0.638725 6 C s + 34 -0.615209 7 H s 31 0.570635 6 C px + 27 -0.474304 6 C px 7 0.444824 1 C px + 12 -0.425202 2 C px 46 0.369402 10 C px + 33 0.314989 6 C pz 32 -0.278347 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.974609D-01 + MO Center= -1.4D-01, -9.3D-02, 6.2D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.693571 2 C px 30 -1.431520 6 C s + 18 1.151266 2 C pz 46 -1.099684 10 C px + 17 -0.839581 2 C py 45 0.826931 10 C s + 9 -0.816324 1 C pz 6 0.747672 1 C s + 8 0.719035 1 C py 24 0.602563 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.291302D-01 + MO Center= -1.7D-01, -4.9D-02, -7.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.170845 10 C pz 9 1.138263 1 C pz + 18 -1.063664 2 C pz 8 0.912919 1 C py + 17 -0.856981 2 C py 47 0.735825 10 C py + 22 -0.620731 4 H s 50 -0.589473 11 H s + 16 0.539751 2 C px 14 0.506562 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.677291D-01 + MO Center= -5.9D-01, 1.9D-01, -3.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.982104 2 C px 30 -0.743324 6 C s + 46 -0.566939 10 C px 38 0.514753 9 H s + 19 0.500479 3 H s 21 0.490859 4 H s + 49 0.478664 11 H s 18 0.437949 2 C pz + 50 -0.410342 11 H s 39 -0.405685 9 H s + + Vector 40 Occ=0.000000D+00 E= 9.930621D-01 + MO Center= 6.3D-02, -8.3D-02, 1.8D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.350047 10 C px 17 -1.059457 2 C py + 8 0.889263 1 C py 52 -0.814167 12 H s + 24 0.780131 5 H s 16 -0.751820 2 C px + 9 -0.738259 1 C pz 6 -0.703998 1 C s + 37 -0.699171 8 H s 7 -0.688216 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.039845D+00 + MO Center= -7.6D-01, 2.0D-01, -3.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.720535 2 C pz 20 0.680375 3 H s + 22 -0.621954 4 H s 39 0.619039 9 H s + 50 -0.605377 11 H s 19 -0.591284 3 H s + 21 0.569095 4 H s 38 -0.549575 9 H s + 49 0.549615 11 H s 14 -0.397579 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052727D+00 + MO Center= 9.7D-01, -5.6D-01, 5.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.471198 6 C py 35 1.335798 7 H s + 37 -1.325982 8 H s 31 0.989425 6 C px + 28 -0.725065 6 C py 46 -0.707468 10 C px + 33 -0.636619 6 C pz 8 -0.498990 1 C py + 27 -0.493744 6 C px 24 -0.489929 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.073616D+00 + MO Center= -9.8D-01, 4.1D-01, -5.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.999189 9 H s 20 0.957986 3 H s + 50 0.950333 11 H s 22 -0.928346 4 H s + 38 0.619099 9 H s 49 -0.584003 11 H s + 19 -0.577689 3 H s 48 -0.577377 10 C pz + 9 0.573437 1 C pz 21 0.564561 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.089046D+00 + MO Center= -2.3D-01, -3.7D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.868995 5 H s 24 -0.675894 5 H s + 51 -0.671762 12 H s 17 -0.609659 2 C py + 32 -0.575234 6 C py 46 0.500859 10 C px + 7 -0.462055 1 C px 31 -0.446089 6 C px + 52 0.440412 12 H s 16 -0.354980 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110467D+00 + MO Center= 4.4D-01, 1.2D-02, 3.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.966562 12 H s 24 0.898181 5 H s + 51 -0.838379 12 H s 23 -0.670251 5 H s + 35 -0.626730 7 H s 37 -0.611640 8 H s + 31 0.592105 6 C px 30 0.420037 6 C s + 6 -0.384392 1 C s 27 -0.385646 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.142102D+00 + MO Center= -6.5D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.869762 12 H s 8 0.819053 1 C py + 47 0.777294 10 C py 24 0.769786 5 H s + 46 0.677546 10 C px 6 -0.563105 1 C s + 45 0.565486 10 C s 49 0.500421 11 H s + 38 0.491056 9 H s 50 -0.488991 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.166017D+00 + MO Center= 2.6D-01, -2.2D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.775911 2 C px 30 -1.689349 6 C s + 31 1.456400 6 C px 17 -1.358827 2 C py + 18 1.350952 2 C pz 35 -0.741384 7 H s + 37 -0.739468 8 H s 15 0.699878 2 C s + 45 0.692156 10 C s 6 0.669533 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.421849D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.267647 6 C s 26 -1.243101 6 C s + 11 -0.936344 2 C s 15 0.913976 2 C s + 16 -0.798404 2 C px 37 -0.619019 8 H s + 35 -0.602033 7 H s 45 0.549718 10 C s + 2 -0.546585 1 C s 41 -0.546199 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.522495D+00 + MO Center= 6.6D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.120362 2 C py 16 2.220252 2 C px + 32 -2.226845 6 C py 31 -1.504266 6 C px + 45 -1.463477 10 C s 18 -1.364922 2 C pz + 6 1.351088 1 C s 33 0.996722 6 C pz + 7 0.867991 1 C px 35 -0.772990 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745898D+00 + MO Center= 4.4D-01, -2.7D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.770126 6 C s 6 -1.999103 1 C s + 45 -1.834504 10 C s 15 -1.775025 2 C s + 16 -1.763148 2 C px 26 -1.318456 6 C s + 2 0.947361 1 C s 31 -0.948365 6 C px + 41 0.946002 10 C s 18 -0.751605 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912509D+00 + MO Center= 5.0D-02, -9.0D-02, 2.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.010340 2 C s 45 -2.721974 10 C s + 6 -2.611979 1 C s 30 -2.241453 6 C s + 11 -1.631588 2 C s 41 0.972236 10 C s + 2 0.921955 1 C s 31 0.627163 6 C px + 7 -0.610330 1 C px 47 0.493122 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.037062D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.090318 1 C s 45 -4.040735 10 C s + 17 2.280286 2 C py 16 1.608716 2 C px + 2 -1.498561 1 C s 41 1.481845 10 C s + 18 -0.988088 2 C pz 32 -0.871274 6 C py + 7 0.765747 1 C px 47 0.766601 10 C py + + + center of mass + -------------- + x = 0.16239146 y = -0.23329323 z = 0.08263973 + + moments of inertia (a.u.) + ------------------ + 213.893697042408 -23.480677202897 -23.692814261489 + -23.480677202897 249.590360274115 77.361019045697 + -23.692814261489 77.361019045697 340.167506163094 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.164171 -2.072899 -2.072899 3.981628 + 1 0 1 0 0.065648 3.504049 3.504049 -6.942451 + 1 0 0 1 -0.086339 -1.042443 -1.042443 1.998547 + + 2 2 0 0 -19.096103 -70.830285 -70.830285 122.564466 + 2 1 1 0 0.356538 -7.245824 -7.245824 14.848186 + 2 1 0 1 0.173881 -7.170599 -7.170599 14.515079 + 2 0 2 0 -19.472750 -60.727941 -60.727941 101.983132 + 2 0 1 1 -0.731431 24.265369 24.265369 -49.262169 + 2 0 0 2 -20.434540 -31.728645 -31.728645 43.022750 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.239433 -1.567325 0.349083 0.005765 0.002919 -0.001894 + 2 C 0.319407 -0.307094 0.183474 -0.000852 -0.000742 0.000611 + 3 H -2.987764 -2.009617 -1.549157 -0.002701 -0.001374 -0.002955 + 4 H -3.626838 -0.304963 1.264674 -0.002896 0.002144 0.001272 + 5 H -2.142345 -3.334053 1.434189 0.000358 -0.002266 0.001195 + 6 C 2.412239 -1.292008 1.173998 0.000664 0.002221 -0.001979 + 7 H 2.361371 -3.064152 2.199853 -0.002123 0.001205 -0.000638 + 8 H 4.222317 -0.347987 0.984507 -0.000761 0.000876 -0.001226 + 9 H -0.263164 1.754727 -3.226314 -0.001762 -0.005075 -0.004131 + 10 C 0.363030 2.144723 -1.266644 0.005522 -0.001214 0.007570 + 11 H -0.967073 3.513421 -0.432272 -0.001929 0.001191 0.002019 + 12 H 2.253667 2.980391 -1.316402 0.000715 0.000116 0.000154 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 8 energy= -156.372723 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 81.5 + Time prior to 1st pass: 81.5 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3730615364 -2.76D+02 2.18D-04 1.09D-04 81.6 + d= 0,ls=0.0,diis 2 -156.3730781704 -1.66D-05 1.34D-04 2.80D-05 81.6 + d= 0,ls=0.0,diis 3 -156.3730792176 -1.05D-06 7.41D-05 2.00D-05 81.6 + d= 0,ls=0.0,diis 4 -156.3730817172 -2.50D-06 1.57D-05 1.62D-06 81.7 + d= 0,ls=0.0,diis 5 -156.3730819288 -2.12D-07 1.45D-06 4.91D-09 81.7 + + + Total DFT energy = -156.373081928832 + One electron energy = -444.712712886082 + Coulomb energy = 193.619263908204 + Exchange-Corr. energy = -24.584835596886 + Nuclear repulsion energy = 119.305202645933 + + Numeric. integr. density = 32.000005960596 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012939D+01 + MO Center= 1.7D-01, -1.6D-01, 8.8D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985407 2 C s 11 0.109986 2 C s + 15 -0.095243 2 C s 30 0.033272 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011431D+01 + MO Center= -1.1D+00, -7.0D-01, 1.3D-01, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.952924 1 C s 40 -0.254438 10 C s + 2 0.109239 1 C s 6 -0.093011 1 C s + 45 0.032100 10 C s 41 -0.031220 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011328D+01 + MO Center= 9.7D-02, 1.0D+00, -6.2D-01, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.952614 10 C s 1 0.253218 1 C s + 41 0.108095 10 C s 45 -0.089031 10 C s + 10 0.026917 2 C s 2 0.026700 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.010133D+01 + MO Center= 1.3D+00, -6.8D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985138 6 C s 26 0.106486 6 C s + 30 -0.081235 6 C s 15 0.025378 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.036712D-01 + MO Center= 1.2D-01, -1.3D-01, 5.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333311 2 C s 45 0.239511 10 C s + 6 0.236630 1 C s 30 0.199193 6 C s + 11 0.172305 2 C s 10 -0.162538 2 C s + 26 0.113935 6 C s 25 -0.103220 6 C s + 40 -0.099929 10 C s 41 0.099274 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.896218D-01 + MO Center= -4.8D-01, 7.7D-02, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.473350 1 C s 45 -0.450392 10 C s + 1 -0.155079 1 C s 2 0.146682 1 C s + 40 0.147388 10 C s 41 -0.139163 10 C s + 13 -0.109246 2 C py 23 0.094854 5 H s + 51 -0.091472 12 H s 19 0.086588 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.783246D-01 + MO Center= 4.1D-01, -2.2D-01, 1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.417086 6 C s 45 -0.308845 10 C s + 6 -0.275371 1 C s 26 0.172663 6 C s + 25 -0.163880 6 C s 12 0.160337 2 C px + 40 0.100882 10 C s 41 -0.096920 10 C s + 34 0.095517 7 H s 36 0.094459 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.199053D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465351 2 C s 30 -0.282030 6 C s + 45 -0.189526 10 C s 6 -0.187635 1 C s + 27 -0.176948 6 C px 3 0.141272 1 C px + 43 -0.141196 10 C py 11 0.138652 2 C s + 10 -0.134404 2 C s 36 -0.126522 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.523488D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218595 6 C py 3 -0.171979 1 C px + 13 0.156551 2 C py 34 -0.150135 7 H s + 32 0.140415 6 C py 36 0.139601 8 H s + 27 0.136814 6 C px 12 0.121090 2 C px + 35 -0.120686 7 H s 42 0.120532 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.433538D-01 + MO Center= 1.9D-01, -1.6D-01, 8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.194951 1 C py 42 -0.190614 10 C px + 12 -0.188443 2 C px 27 0.188919 6 C px + 23 -0.149955 5 H s 51 -0.150394 12 H s + 8 0.139604 1 C py 46 -0.140198 10 C px + 30 0.129371 6 C s 16 -0.125375 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.295378D-01 + MO Center= -5.7D-01, 2.0D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.214155 10 C pz 5 0.209638 1 C pz + 48 0.158251 10 C pz 9 0.155033 1 C pz + 38 -0.139991 9 H s 14 0.135868 2 C pz + 21 0.136343 4 H s 49 0.135199 11 H s + 19 -0.134323 3 H s 39 -0.129708 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.832573D-01 + MO Center= -7.5D-01, 2.5D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.241198 1 C pz 44 -0.231455 10 C pz + 9 0.193910 1 C pz 48 -0.186210 10 C pz + 19 -0.164702 3 H s 49 -0.161213 11 H s + 21 0.159994 4 H s 38 0.158846 9 H s + 20 -0.151182 3 H s 50 -0.147168 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.689462D-01 + MO Center= -5.3D-02, -2.3D-01, 7.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.225201 10 C px 4 0.201330 1 C py + 23 -0.184054 5 H s 46 0.176393 10 C px + 24 -0.174768 5 H s 51 0.162165 12 H s + 8 0.160267 1 C py 52 0.153346 12 H s + 28 -0.144945 6 C py 5 -0.142341 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.641960D-01 + MO Center= -5.7D-03, 8.7D-02, -1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.234388 2 C px 3 -0.204548 1 C px + 42 -0.201081 10 C px 27 -0.199490 6 C px + 46 -0.171215 10 C px 7 -0.158031 1 C px + 16 0.147918 2 C px 51 -0.123897 12 H s + 52 -0.118560 12 H s 39 0.117562 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.350641D-01 + MO Center= 2.8D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.234146 2 C py 43 -0.225027 10 C py + 3 -0.196760 1 C px 47 -0.174810 10 C py + 17 0.161518 2 C py 35 0.156197 7 H s + 4 -0.153164 1 C py 7 -0.149926 1 C px + 37 -0.148732 8 H s 12 0.147834 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.416809D-01 + MO Center= 5.9D-01, -3.6D-01, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.322164 6 C pz 29 0.297350 6 C pz + 18 0.266041 2 C pz 14 0.263573 2 C pz + 32 0.189300 6 C py 28 0.175299 6 C py + 17 0.153670 2 C py 13 0.152576 2 C py + 39 0.128280 9 H s 20 0.125872 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.574367D-02 + MO Center= 5.2D-01, -3.3D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.544411 6 C pz 18 0.524147 2 C pz + 32 -0.321319 6 C py 14 0.318697 2 C pz + 17 0.306981 2 C py 29 -0.291829 6 C pz + 20 0.273531 3 H s 39 0.266185 9 H s + 22 -0.260116 4 H s 50 -0.254873 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.187500D-01 + MO Center= -2.1D-01, 1.4D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.233267 1 C s 45 1.224756 10 C s + 24 -0.685822 5 H s 52 -0.681167 12 H s + 30 0.657009 6 C s 22 -0.627586 4 H s + 39 -0.624964 9 H s 20 -0.621494 3 H s + 50 -0.620774 11 H s 37 -0.523565 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.566952D-01 + MO Center= -2.7D-01, 1.7D-02, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.793532 5 H s 52 0.782932 12 H s + 46 -0.775253 10 C px 22 -0.660895 4 H s + 39 -0.653251 9 H s 20 -0.641083 3 H s + 50 -0.631789 11 H s 8 0.545578 1 C py + 35 0.460332 7 H s 37 0.450283 8 H s + + Vector 20 Occ=0.000000D+00 E= 1.661250D-01 + MO Center= 6.2D-01, -3.5D-01, 2.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.973458 8 H s 35 0.937800 7 H s + 32 0.640236 6 C py 24 0.532900 5 H s + 45 -0.531947 10 C s 52 -0.523845 12 H s + 6 0.518363 1 C s 8 0.507077 1 C py + 46 0.454116 10 C px 31 0.446219 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.819823D-01 + MO Center= -6.0D-01, 1.6D-01, -3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.657150 1 C s 45 -1.602088 10 C s + 24 -0.816414 5 H s 39 0.780603 9 H s + 52 0.783801 12 H s 22 -0.766329 4 H s + 20 -0.755477 3 H s 50 0.726105 11 H s + 7 -0.307246 1 C px 47 -0.300343 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.944512D-01 + MO Center= 1.0D+00, -5.9D-01, 4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.790033 6 C s 35 -1.084330 7 H s + 37 -1.034852 8 H s 45 -0.822965 10 C s + 6 -0.770611 1 C s 52 0.710659 12 H s + 24 0.683197 5 H s 39 0.367830 9 H s + 16 -0.346316 2 C px 18 -0.301519 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.964391D-01 + MO Center= -6.8D-01, 3.8D-01, -3.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.986365 11 H s 39 -0.898472 9 H s + 22 0.871891 4 H s 20 -0.841832 3 H s + 48 -0.843806 10 C pz 9 -0.789624 1 C pz + 47 -0.506786 10 C py 30 0.447128 6 C s + 8 -0.430593 1 C py 18 0.424521 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.022530D-01 + MO Center= -1.0D+00, 2.6D-01, -4.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.045860 3 H s 22 -1.016351 4 H s + 50 0.950699 11 H s 39 -0.917667 9 H s + 9 0.845535 1 C pz 48 -0.746165 10 C pz + 8 0.477715 1 C py 47 -0.449487 10 C py + 5 0.223005 1 C pz 44 -0.192501 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354414D-01 + MO Center= 2.7D-01, -1.8D-01, 1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.060630 12 H s 24 1.036777 5 H s + 46 0.871277 10 C px 35 -0.765537 7 H s + 37 0.759236 8 H s 8 0.584929 1 C py + 7 -0.526398 1 C px 32 -0.499417 6 C py + 22 -0.492253 4 H s 50 0.494359 11 H s + + Vector 26 Occ=0.000000D+00 E= 2.507079D-01 + MO Center= -2.3D-01, 2.2D-02, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.864444 2 C s 45 -1.099587 10 C s + 6 -1.078723 1 C s 47 0.954783 10 C py + 7 -0.912657 1 C px 30 -0.715977 6 C s + 8 -0.599664 1 C py 16 -0.589955 2 C px + 48 -0.493353 10 C pz 18 -0.300921 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.457403D-01 + MO Center= 2.5D-01, -1.9D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.822714 2 C py 7 1.311678 1 C px + 16 1.285714 2 C px 32 -1.158975 6 C py + 45 -1.147904 10 C s 6 1.138412 1 C s + 37 1.113182 8 H s 47 1.118559 10 C py + 35 -1.101325 7 H s 18 -0.799371 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.358610D-01 + MO Center= 1.1D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.870262 6 C s 16 -2.548991 2 C px + 31 -2.388816 6 C px 15 -2.325472 2 C s + 18 -1.245111 2 C pz 17 1.204540 2 C py + 33 -1.150832 6 C pz 32 1.117888 6 C py + 8 -0.835276 1 C py 46 0.815151 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.504845D-01 + MO Center= -3.8D-01, 9.5D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.625523 10 C px 8 0.578535 1 C py + 42 0.468114 10 C px 4 -0.459052 1 C py + 23 0.361921 5 H s 51 0.361375 12 H s + 9 -0.355319 1 C pz 27 -0.290957 6 C px + 47 -0.284426 10 C py 15 -0.279082 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.936051D-01 + MO Center= -1.1D-01, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.948253 1 C px 3 -0.603974 1 C px + 32 -0.594701 6 C py 47 0.574591 10 C py + 31 -0.440451 6 C px 46 -0.410948 10 C px + 48 -0.411995 10 C pz 43 -0.386451 10 C py + 16 0.365444 2 C px 17 0.339303 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.028008D-01 + MO Center= 3.6D-01, -2.6D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.556456 6 C pz 9 0.512189 1 C pz + 33 0.493402 6 C pz 14 -0.467156 2 C pz + 48 0.448500 10 C pz 47 0.373928 10 C py + 28 -0.298048 6 C py 13 -0.286145 2 C py + 32 0.283835 6 C py 5 -0.270296 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.114399D-01 + MO Center= -8.2D-03, 1.3D-01, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.875010 2 C px 47 -0.873559 10 C py + 7 0.700860 1 C px 15 -0.699521 2 C s + 8 0.579439 1 C py 43 0.571606 10 C py + 48 0.532921 10 C pz 3 -0.518307 1 C px + 30 -0.520710 6 C s 18 0.464773 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.704864D-01 + MO Center= -3.5D-01, 8.6D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.894109 10 C pz 9 0.871927 1 C pz + 44 0.532284 10 C pz 8 0.528435 1 C py + 47 -0.527340 10 C py 5 -0.513470 1 C pz + 19 0.325352 3 H s 21 -0.323470 4 H s + 38 -0.315326 9 H s 4 -0.307646 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.139933D-01 + MO Center= 7.2D-01, -3.9D-01, 3.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.832294 6 C pz 29 -0.718901 6 C pz + 32 0.491849 6 C py 18 -0.487090 2 C pz + 28 -0.426393 6 C py 14 0.420814 2 C pz + 17 -0.332414 2 C py 13 0.263552 2 C py + 49 0.256257 11 H s 38 -0.253296 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.433740D-01 + MO Center= -3.6D-02, -5.1D-02, -2.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.010596 2 C py 47 0.779928 10 C py + 16 0.747319 2 C px 7 0.723166 1 C px + 13 -0.606205 2 C py 8 0.526978 1 C py + 48 -0.450725 10 C pz 18 -0.435439 2 C pz + 12 -0.409260 2 C px 51 -0.401394 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.485026D-01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.655783 8 H s 34 0.636974 7 H s + 31 -0.613922 6 C px 30 -0.588250 6 C s + 27 0.472809 6 C px 12 0.398872 2 C px + 7 -0.379497 1 C px 46 -0.334124 10 C px + 33 -0.316426 6 C pz 32 0.296033 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.993889D-01 + MO Center= -1.3D-01, -5.8D-02, -2.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.757996 2 C px 30 -1.456062 6 C s + 46 -1.141683 10 C px 18 1.026637 2 C pz + 17 -0.846873 2 C py 45 0.810434 10 C s + 8 0.788786 1 C py 6 0.771135 1 C s + 9 -0.726466 1 C pz 24 0.610337 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.295911D-01 + MO Center= -1.6D-01, -3.2D-02, -7.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.209775 10 C pz 9 1.198749 1 C pz + 18 -1.156598 2 C pz 8 0.826941 1 C py + 17 -0.788437 2 C py 47 0.742587 10 C py + 22 -0.588537 4 H s 50 -0.572711 11 H s + 14 0.534885 2 C pz 20 0.528315 3 H s + + Vector 39 Occ=0.000000D+00 E= 9.684658D-01 + MO Center= -5.8D-01, 2.0D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.974433 2 C px 30 -0.751567 6 C s + 46 -0.545828 10 C px 38 0.505061 9 H s + 19 0.494062 3 H s 21 0.490677 4 H s + 49 0.485131 11 H s 18 0.450431 2 C pz + 8 0.418973 1 C py 17 -0.418759 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.931728D-01 + MO Center= 7.0D-02, -1.1D-01, 1.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.335732 10 C px 17 -1.059573 2 C py + 8 0.913369 1 C py 52 -0.793791 12 H s + 24 0.779875 5 H s 16 -0.736028 2 C px + 9 -0.718682 1 C pz 6 -0.699356 1 C s + 7 -0.695124 1 C px 37 -0.696034 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.041283D+00 + MO Center= -7.5D-01, 2.3D-01, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.703989 2 C pz 20 0.661613 3 H s + 22 -0.628988 4 H s 39 0.628273 9 H s + 50 -0.626500 11 H s 19 -0.577698 3 H s + 21 0.568065 4 H s 38 -0.559417 9 H s + 49 0.558273 11 H s 14 -0.392761 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052524D+00 + MO Center= 9.6D-01, -5.5D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.460836 6 C py 35 1.327949 7 H s + 37 -1.319644 8 H s 31 0.990009 6 C px + 28 -0.723722 6 C py 46 -0.723478 10 C px + 33 -0.635245 6 C pz 8 -0.509117 1 C py + 24 -0.493363 5 H s 27 -0.494369 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.074342D+00 + MO Center= -1.0D+00, 4.0D-01, -5.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.976896 9 H s 20 0.959990 3 H s + 50 0.955943 11 H s 22 -0.944791 4 H s + 38 0.602344 9 H s 9 0.581248 1 C pz + 19 -0.583048 3 H s 49 -0.583931 11 H s + 48 -0.579856 10 C pz 21 0.575390 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087503D+00 + MO Center= -1.5D-01, -2.1D-01, 5.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.819411 5 H s 51 -0.719179 12 H s + 24 -0.620837 5 H s 32 -0.580791 6 C py + 17 -0.574097 2 C py 52 0.500686 12 H s + 46 0.483433 10 C px 31 -0.426786 6 C px + 7 -0.423362 1 C px 16 -0.365066 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.109763D+00 + MO Center= 3.7D-01, -1.1D-01, 9.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.954578 12 H s 24 0.924299 5 H s + 51 -0.801475 12 H s 23 -0.719221 5 H s + 35 -0.624886 7 H s 31 0.621399 6 C px + 37 -0.620084 8 H s 30 0.413794 6 C s + 27 -0.397258 6 C px 6 -0.351503 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.141583D+00 + MO Center= -6.6D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.853467 12 H s 8 0.816435 1 C py + 24 0.791170 5 H s 47 0.755804 10 C py + 46 0.654406 10 C px 6 -0.553549 1 C s + 45 0.556083 10 C s 49 0.491755 11 H s + 38 0.483589 9 H s 21 -0.480166 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.166245D+00 + MO Center= 2.6D-01, -2.2D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.763137 2 C px 30 -1.675069 6 C s + 31 1.428235 6 C px 18 1.357616 2 C pz + 17 -1.329995 2 C py 35 -0.736292 7 H s + 37 -0.736159 8 H s 15 0.711906 2 C s + 45 0.680726 10 C s 33 0.675509 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.422038D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.270206 6 C s 26 -1.245334 6 C s + 11 -0.934025 2 C s 15 0.909282 2 C s + 16 -0.784865 2 C px 37 -0.614299 8 H s + 35 -0.604700 7 H s 2 -0.544577 1 C s + 41 -0.544583 10 C s 45 0.533515 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.519555D+00 + MO Center= 6.6D-01, -4.0D-01, 3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.115800 2 C py 32 -2.201861 6 C py + 16 2.186768 2 C px 31 -1.502789 6 C px + 45 -1.418867 10 C s 6 1.363986 1 C s + 18 -1.369759 2 C pz 33 0.980031 6 C pz + 7 0.867550 1 C px 35 -0.753388 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.744446D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.761083 6 C s 6 -1.942338 1 C s + 45 -1.860857 10 C s 15 -1.797389 2 C s + 16 -1.705974 2 C px 26 -1.318192 6 C s + 31 -0.966153 6 C px 2 0.942356 1 C s + 41 0.942175 10 C s 18 -0.784617 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912739D+00 + MO Center= 3.7D-02, -9.4D-02, 1.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.968755 2 C s 45 -2.700870 10 C s + 6 -2.652671 1 C s 30 -2.202336 6 C s + 11 -1.625995 2 C s 41 0.965166 10 C s + 2 0.942984 1 C s 7 -0.612816 1 C px + 31 0.602394 6 C px 24 0.491010 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.033898D+00 + MO Center= -5.2D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.064985 1 C s 45 -4.044919 10 C s + 17 2.271146 2 C py 16 1.587686 2 C px + 2 -1.493007 1 C s 41 1.486062 10 C s + 18 -0.995338 2 C pz 32 -0.869780 6 C py + 7 0.758862 1 C px 47 0.749165 10 C py + + + center of mass + -------------- + x = 0.16048682 y = -0.23271662 z = 0.07511768 + + moments of inertia (a.u.) + ------------------ + 215.793141010223 -23.394477341652 -23.936235406907 + -23.394477341652 250.211356007545 78.439418555440 + -23.936235406907 78.439418555440 340.722575098469 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.162849 -2.046438 -2.046438 3.930028 + 1 0 1 0 0.071096 3.487278 3.487278 -6.903459 + 1 0 0 1 -0.083124 -0.934074 -0.934074 1.785023 + + 2 2 0 0 -19.110889 -70.707072 -70.707072 122.303255 + 2 1 1 0 0.334979 -7.226654 -7.226654 14.788287 + 2 1 0 1 0.193936 -7.231970 -7.231970 14.657876 + 2 0 2 0 -19.453786 -61.015066 -61.015066 102.576345 + 2 0 1 1 -0.770231 24.571676 24.571676 -49.913583 + 2 0 0 2 -20.401516 -32.007002 -32.007002 43.612489 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.239205 -1.573353 0.348505 0.003543 0.001753 -0.001070 + 2 C 0.321600 -0.308944 0.166106 -0.000367 -0.000475 0.000366 + 3 H -2.992666 -1.998730 -1.547171 -0.001624 -0.000807 -0.002149 + 4 H -3.612985 -0.315197 1.282633 -0.001994 0.001589 0.001033 + 5 H -2.132531 -3.344308 1.421973 0.000261 -0.001773 0.000974 + 6 C 2.408738 -1.292320 1.177621 0.000491 0.001167 -0.000928 + 7 H 2.360831 -3.063903 2.209248 -0.001155 0.000369 -0.000229 + 8 H 4.224452 -0.354124 1.003622 -0.000361 0.000566 -0.000700 + 9 H -0.289201 1.806865 -3.243150 -0.001290 -0.002666 -0.003178 + 10 C 0.354909 2.151743 -1.287012 0.003308 -0.000888 0.004453 + 11 H -0.953684 3.524055 -0.428720 -0.001444 0.001059 0.001324 + 12 H 2.249563 2.979127 -1.344739 0.000631 0.000105 0.000104 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 9 energy= -156.373082 + string: sum0,sum0_old= 3.1147774246736482E-003 3.7978597153490966E-003 1 T 1.0000000000000000 3 + string: gmax,grms,xrms,xmax= 1.6453333339648310E-002 2.9414553392806001E-003 1.2115528480129638E-002 0.20567898745536753 +@zts 3 0.012116 0.205679 -156.3659875 -156.3717303 -156.3732425 -156.3659875 -156.3710045 81.9 + string: Path Energy # 3 + string: 1 -156.36598746779262 + string: 2 -156.36892567756078 + string: 3 -156.37018746670105 + string: 4 -156.37070866678266 + string: 5 -156.37120499752243 + string: 6 -156.37173032835489 + string: 7 -156.37225272145196 + string: 8 -156.37272322323020 + string: 9 -156.37308192883160 + string: 10 -156.37324254913509 + string: iteration # 4 + string: Fixed Point step + string: = 4.6690980726415575E-004 + string: = 3.0624526564216074E-003 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 82.0 + Time prior to 1st pass: 82.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3689774145 -2.76D+02 1.78D-04 8.13D-05 82.0 + d= 0,ls=0.0,diis 2 -156.3689911951 -1.38D-05 9.21D-05 7.96D-06 82.1 + d= 0,ls=0.0,diis 3 -156.3689906565 5.39D-07 5.53D-05 1.24D-05 82.1 + d= 0,ls=0.0,diis 4 -156.3689922442 -1.59D-06 1.01D-05 4.36D-07 82.2 + d= 0,ls=0.0,diis 5 -156.3689923029 -5.86D-08 1.60D-06 3.97D-09 82.2 + + + Total DFT energy = -156.368992302856 + One electron energy = -445.660980221132 + Coulomb energy = 194.103856377632 + Exchange-Corr. energy = -24.598541953327 + Nuclear repulsion energy = 119.786673493970 + + Numeric. integr. density = 31.999991911094 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012709D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985331 2 C s 11 0.110214 2 C s + 15 -0.096188 2 C s 30 0.033596 6 C s + 1 -0.028017 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011435D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981554 1 C s 2 0.112251 1 C s + 6 -0.095057 1 C s 40 -0.094035 10 C s + 10 0.025435 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011152D+01 + MO Center= 1.9D-01, 1.1D+00, -6.3D-01, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981537 10 C s 41 0.111928 10 C s + 45 -0.093363 10 C s 1 0.092679 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009901D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985177 6 C s 26 0.106599 6 C s + 30 -0.081693 6 C s 15 0.025720 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.066223D-01 + MO Center= 1.3D-01, -1.1D-01, 5.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332578 2 C s 45 0.247059 10 C s + 6 0.228595 1 C s 30 0.195801 6 C s + 11 0.171203 2 C s 10 -0.162559 2 C s + 26 0.112263 6 C s 40 -0.103335 10 C s + 41 0.102221 10 C s 25 -0.101643 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.906302D-01 + MO Center= -5.7D-01, -9.9D-02, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.510522 1 C s 45 -0.407000 10 C s + 1 -0.166714 1 C s 2 0.157532 1 C s + 40 0.132615 10 C s 41 -0.124459 10 C s + 12 -0.101325 2 C px 23 0.101193 5 H s + 13 -0.100288 2 C py 19 0.093890 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.783865D-01 + MO Center= 5.1D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414716 6 C s 45 -0.355200 10 C s + 6 -0.211156 1 C s 26 0.172553 6 C s + 25 -0.164096 6 C s 12 0.151706 2 C px + 40 0.115735 10 C s 41 -0.110764 10 C s + 13 -0.098117 2 C py 34 0.097700 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.175903D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.471081 2 C s 30 -0.278753 6 C s + 45 -0.199505 10 C s 6 -0.187198 1 C s + 27 -0.179704 6 C px 3 0.146817 1 C px + 43 -0.143124 10 C py 11 0.137647 2 C s + 10 -0.134273 2 C s 36 -0.125944 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.515690D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.224745 6 C py 3 -0.163684 1 C px + 34 -0.158342 7 H s 32 0.141678 6 C py + 13 0.137083 2 C py 36 0.135341 8 H s + 12 0.132802 2 C px 35 -0.127201 7 H s + 43 -0.125378 10 C py 27 0.120703 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.439315D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.190708 6 C px 4 0.186122 1 C py + 42 -0.180357 10 C px 12 -0.178505 2 C px + 51 -0.150281 12 H s 23 -0.149434 5 H s + 30 0.139614 6 C s 43 -0.136850 10 C py + 8 0.132334 1 C py 46 -0.132528 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.361236D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.235327 10 C pz 38 -0.169948 9 H s + 48 0.169343 10 C pz 5 0.157415 1 C pz + 39 -0.151053 9 H s 4 0.145376 1 C py + 21 0.129243 4 H s 49 0.128166 11 H s + 43 0.124036 10 C py 22 0.117650 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.877415D-01 + MO Center= -8.6D-01, -1.8D-02, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278980 1 C pz 9 0.223052 1 C pz + 19 -0.193259 3 H s 44 -0.187774 10 C pz + 20 -0.179017 3 H s 21 0.151487 4 H s + 48 -0.150674 10 C pz 38 0.146614 9 H s + 43 -0.146886 10 C py 49 -0.141141 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.701957D-01 + MO Center= -3.1D-01, -5.6D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.208937 1 C py 23 -0.195919 5 H s + 27 -0.195466 6 C px 24 -0.183514 5 H s + 8 0.170217 1 C py 3 -0.169214 1 C px + 36 -0.143649 8 H s 42 0.143466 10 C px + 5 -0.142433 1 C pz 37 -0.143143 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.592175D-01 + MO Center= 2.1D-01, 5.4D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271423 10 C px 12 -0.231741 2 C px + 46 0.226267 10 C px 51 0.183801 12 H s + 52 0.183319 12 H s 3 0.177889 1 C px + 27 0.157041 6 C px 16 -0.143609 2 C px + 50 -0.143472 11 H s 7 0.137015 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.329688D-01 + MO Center= 2.9D-01, -1.9D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.255662 2 C py 43 -0.217804 10 C py + 17 0.177754 2 C py 3 -0.171872 1 C px + 44 0.172029 10 C pz 47 -0.167116 10 C py + 35 0.165447 7 H s 4 -0.159260 1 C py + 28 -0.152895 6 C py 34 0.149063 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407813D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328953 6 C pz 29 0.302836 6 C pz + 18 0.282992 2 C pz 14 0.273808 2 C pz + 32 0.184955 6 C py 28 0.174215 6 C py + 13 0.134821 2 C py 17 0.134431 2 C py + 39 0.133067 9 H s 20 0.127581 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.738861D-02 + MO Center= 5.1D-01, -3.7D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.550516 6 C pz 18 0.537898 2 C pz + 20 0.341810 3 H s 14 0.327184 2 C pz + 32 -0.320465 6 C py 17 0.295339 2 C py + 29 -0.289785 6 C pz 39 0.289712 9 H s + 22 -0.212074 4 H s 50 -0.200630 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.174683D-01 + MO Center= -2.4D-01, 7.5D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.231718 1 C s 45 1.219691 10 C s + 22 -0.665240 4 H s 39 -0.658485 9 H s + 50 -0.643315 11 H s 30 0.636761 6 C s + 52 -0.638325 12 H s 20 -0.627710 3 H s + 24 -0.630800 5 H s 37 -0.529892 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.546250D-01 + MO Center= -2.5D-02, 1.9D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.856680 12 H s 46 -0.795292 10 C px + 24 0.788810 5 H s 50 -0.673561 11 H s + 39 -0.658628 9 H s 22 -0.577795 4 H s + 37 0.563082 8 H s 8 0.482724 1 C py + 20 -0.462696 3 H s 30 -0.448467 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.680812D-01 + MO Center= 5.2D-01, -5.4D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.024002 7 H s 37 -0.912659 8 H s + 24 0.702998 5 H s 32 0.678678 6 C py + 8 0.610866 1 C py 52 -0.477917 12 H s + 22 -0.408722 4 H s 50 0.399232 11 H s + 46 0.390402 10 C px 6 0.384731 1 C s + + Vector 21 Occ=0.000000D+00 E= 1.826101D-01 + MO Center= -7.3D-01, 9.0D-02, -3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.775914 1 C s 45 -1.525781 10 C s + 22 -0.859243 4 H s 20 -0.847322 3 H s + 39 0.785659 9 H s 24 -0.740902 5 H s + 52 0.699155 12 H s 50 0.694814 11 H s + 7 -0.312400 1 C px 48 0.231207 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.898477D-01 + MO Center= 1.2D-02, -4.9D-02, -2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.054617 6 C s 39 0.898644 9 H s + 50 -0.705854 11 H s 20 0.692261 3 H s + 37 -0.694838 8 H s 22 -0.663632 4 H s + 35 -0.629169 7 H s 48 0.616613 10 C pz + 45 -0.557823 10 C s 8 0.529762 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.991599D-01 + MO Center= 3.0D-01, -2.2D-01, 3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.476562 6 C s 35 -0.905261 7 H s + 45 -0.821686 10 C s 37 -0.802586 8 H s + 22 0.694370 4 H s 9 -0.656724 1 C pz + 52 0.656335 12 H s 20 -0.619773 3 H s + 50 0.603732 11 H s 6 -0.537288 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.070294D-01 + MO Center= -8.3D-01, 2.8D-01, -5.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.071380 3 H s 39 -1.012440 9 H s + 50 0.992104 11 H s 9 0.843983 1 C pz + 22 -0.845878 4 H s 48 -0.798440 10 C pz + 47 -0.516154 10 C py 8 0.327668 1 C py + 45 -0.277482 10 C s 52 0.261333 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.349415D-01 + MO Center= 2.1D-01, -1.9D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.066282 5 H s 52 -1.009450 12 H s + 35 -0.820363 7 H s 46 0.814742 10 C px + 37 0.687247 8 H s 8 0.679024 1 C py + 22 -0.601776 4 H s 45 0.600519 10 C s + 50 0.564461 11 H s 32 -0.477259 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.547503D-01 + MO Center= -2.5D-01, -3.8D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.852997 2 C s 6 -1.106269 1 C s + 45 -1.074048 10 C s 7 -0.998359 1 C px + 47 0.976603 10 C py 30 -0.731764 6 C s + 16 -0.608175 2 C px 8 -0.529734 1 C py + 46 0.368372 10 C px 48 -0.365017 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.445302D-01 + MO Center= 3.0D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.780132 2 C py 16 1.347255 2 C px + 7 1.267294 1 C px 32 -1.216039 6 C py + 45 -1.209774 10 C s 37 1.154721 8 H s + 47 1.132497 10 C py 6 1.120408 1 C s + 35 -1.097749 7 H s 18 -0.762465 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.327078D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.919477 6 C s 16 -2.584136 2 C px + 31 -2.429349 6 C px 15 -2.326153 2 C s + 17 1.274386 2 C py 32 1.165099 6 C py + 18 -1.143845 2 C pz 33 -0.977422 6 C pz + 8 -0.849144 1 C py 46 0.811816 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.508787D-01 + MO Center= -4.0D-01, 1.0D-01, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.589287 10 C px 8 0.572740 1 C py + 42 0.462956 10 C px 4 -0.454652 1 C py + 9 -0.367622 1 C pz 23 0.363579 5 H s + 51 0.355267 12 H s 47 -0.349397 10 C py + 15 -0.305655 2 C s 27 -0.301605 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.901459D-01 + MO Center= -3.9D-01, -5.8D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.080914 1 C px 3 -0.709764 1 C px + 16 0.654502 2 C px 32 -0.558429 6 C py + 46 -0.445066 10 C px 31 -0.411131 6 C px + 6 0.368378 1 C s 48 -0.345061 10 C pz + 27 0.327015 6 C px 15 -0.310313 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.057514D-01 + MO Center= 4.1D-01, -2.3D-02, 2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.847030 10 C py 29 -0.603971 6 C pz + 9 0.564930 1 C pz 33 0.553145 6 C pz + 43 -0.465423 10 C py 17 0.399629 2 C py + 14 -0.378364 2 C pz 16 -0.329582 2 C px + 49 -0.283700 11 H s 5 -0.272542 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.174414D-01 + MO Center= 1.9D-01, 2.0D-01, -2.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.688771 2 C px 47 -0.680316 10 C py + 48 0.655642 10 C pz 8 0.608333 1 C py + 15 -0.568620 2 C s 43 0.493339 10 C py + 44 -0.482346 10 C pz 7 0.474777 1 C px + 30 -0.422966 6 C s 18 0.410583 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.686926D-01 + MO Center= -2.9D-01, 1.4D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.926389 10 C pz 9 -0.737898 1 C pz + 47 0.612973 10 C py 44 -0.585837 10 C pz + 8 -0.579516 1 C py 5 0.457291 1 C pz + 19 -0.341695 3 H s 38 0.337523 9 H s + 4 0.317292 1 C py 21 0.310886 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.159531D-01 + MO Center= 5.9D-01, -2.3D-01, 3.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.681332 6 C pz 29 -0.599861 6 C pz + 17 -0.583432 2 C py 32 0.539069 6 C py + 16 0.534393 2 C px 30 -0.514397 6 C s + 28 -0.478567 6 C py 48 -0.464222 10 C pz + 14 0.327039 2 C pz 9 -0.316348 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.418787D-01 + MO Center= 3.8D-01, -5.6D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.826872 2 C px 17 0.751183 2 C py + 13 -0.646042 2 C py 47 0.627631 10 C py + 30 -0.548863 6 C s 8 0.514153 1 C py + 34 0.468415 7 H s 48 -0.438455 10 C pz + 9 -0.400711 1 C pz 51 -0.381591 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.518655D-01 + MO Center= 9.2D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.645491 8 H s 7 0.636140 1 C px + 12 -0.588756 2 C px 31 0.488796 6 C px + 16 0.458509 2 C px 17 0.455427 2 C py + 30 0.456813 6 C s 34 -0.438806 7 H s + 27 -0.411470 6 C px 46 0.343578 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.812002D-01 + MO Center= -1.0D-01, -3.3D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.529469 2 C pz 9 -1.005738 1 C pz + 16 0.988022 2 C px 30 -0.935388 6 C s + 45 0.733027 10 C s 46 -0.696714 10 C px + 14 -0.625610 2 C pz 6 0.561798 1 C s + 17 -0.547410 2 C py 7 -0.492719 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.324261D-01 + MO Center= -1.9D-01, -2.4D-02, -8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.189122 1 C py 16 1.155801 2 C px + 17 -1.089854 2 C py 48 1.008386 10 C pz + 30 -0.865473 6 C s 46 -0.808969 10 C px + 9 0.733473 1 C pz 47 0.719467 10 C py + 22 -0.707777 4 H s 50 -0.702230 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.740878D-01 + MO Center= -6.6D-01, 2.5D-02, -3.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.921328 2 C px 30 -0.816379 6 C s + 18 0.688370 2 C pz 20 -0.559900 3 H s + 9 -0.545861 1 C pz 19 0.532585 3 H s + 8 0.519751 1 C py 17 -0.490754 2 C py + 38 0.487026 9 H s 21 0.471453 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.923591D-01 + MO Center= 1.8D-01, 9.3D-02, -8.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.425885 10 C px 17 -1.016918 2 C py + 16 -0.920785 2 C px 52 -0.896772 12 H s + 6 -0.773967 1 C s 9 -0.774494 1 C pz + 8 0.762031 1 C py 24 0.703191 5 H s + 37 -0.691957 8 H s 42 -0.684873 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.041118D+00 + MO Center= -6.2D-01, -3.3D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.822397 3 H s 18 0.708831 2 C pz + 19 -0.636910 3 H s 39 0.525157 9 H s + 21 0.519452 4 H s 50 -0.522014 11 H s + 37 -0.509732 8 H s 22 -0.486080 4 H s + 49 0.488223 11 H s 31 0.469987 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.055513D+00 + MO Center= 6.6D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.389587 6 C py 35 1.235498 7 H s + 37 -1.233365 8 H s 31 0.889890 6 C px + 46 -0.781289 10 C px 22 0.758178 4 H s + 28 -0.686063 6 C py 8 -0.589853 1 C py + 33 -0.548670 6 C pz 52 0.541888 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.082982D+00 + MO Center= -5.1D-01, 3.8D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.135471 9 H s 20 -0.910382 3 H s + 50 -0.759190 11 H s 38 -0.742849 9 H s + 22 0.708235 4 H s 19 0.536516 3 H s + 48 0.496583 10 C pz 9 -0.472423 1 C pz + 49 0.459756 11 H s 44 -0.422898 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.087800D+00 + MO Center= -4.2D-01, -2.4D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.829226 5 H s 24 -0.626044 5 H s + 51 -0.594920 12 H s 32 -0.580464 6 C py + 46 0.528240 10 C px 31 -0.491501 6 C px + 21 -0.450758 4 H s 49 0.451461 11 H s + 17 -0.433123 2 C py 16 -0.430905 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.115034D+00 + MO Center= 8.2D-02, -2.1D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.039194 5 H s 51 -0.741212 12 H s + 23 -0.720805 5 H s 52 0.724300 12 H s + 35 -0.612351 7 H s 30 0.555689 6 C s + 6 -0.516877 1 C s 37 -0.513166 8 H s + 31 0.482316 6 C px 16 -0.387659 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.145124D+00 + MO Center= -7.0D-02, 5.0D-01, -3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.039881 10 C py 52 -0.981818 12 H s + 17 0.724026 2 C py 16 -0.631362 2 C px + 6 -0.604046 1 C s 31 -0.594472 6 C px + 46 0.595943 10 C px 50 -0.592065 11 H s + 24 0.573420 5 H s 37 0.531656 8 H s + + Vector 47 Occ=0.000000D+00 E= 1.163017D+00 + MO Center= -9.7D-03, -2.8D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.607276 2 C px 30 -1.581583 6 C s + 31 1.369772 6 C px 17 -1.277443 2 C py + 18 1.127823 2 C pz 45 0.865842 10 C s + 8 0.787201 1 C py 35 -0.718139 7 H s + 15 0.638967 2 C s 12 -0.634517 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.428736D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.333963 6 C s 26 -1.262381 6 C s + 11 -0.927794 2 C s 15 0.876743 2 C s + 16 -0.849833 2 C px 37 -0.628889 8 H s + 35 -0.598467 7 H s 2 -0.549848 1 C s + 45 0.542579 10 C s 41 -0.526657 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516310D+00 + MO Center= 6.6D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079473 2 C py 32 -2.268916 6 C py + 16 2.230579 2 C px 45 -1.590706 10 C s + 31 -1.444106 6 C px 18 -1.336524 2 C pz + 6 1.298847 1 C s 33 1.040590 6 C pz + 7 0.818971 1 C px 35 -0.822737 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752269D+00 + MO Center= 4.2D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.612257 6 C s 6 -2.192802 1 C s + 16 -1.819812 2 C px 45 -1.766985 10 C s + 15 -1.624854 2 C s 26 -1.282431 6 C s + 2 0.987616 1 C s 41 0.972994 10 C s + 31 -0.826973 6 C px 32 0.734099 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.903945D+00 + MO Center= 1.4D-01, -3.6D-03, 3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.102862 2 C s 45 -2.927647 10 C s + 30 -2.399778 6 C s 6 -2.231763 1 C s + 11 -1.653276 2 C s 41 1.037804 10 C s + 2 0.780739 1 C s 31 0.648867 6 C px + 47 0.567405 10 C py 7 -0.545250 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.043817D+00 + MO Center= -5.8D-01, 8.1D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.250633 1 C s 45 -3.827068 10 C s + 17 2.177508 2 C py 16 1.651944 2 C px + 2 -1.555261 1 C s 41 1.438897 10 C s + 18 -0.862910 2 C pz 7 0.799138 1 C px + 32 -0.794675 6 C py 47 0.763611 10 C py + + + center of mass + -------------- + x = 0.16119994 y = -0.23543402 z = 0.10989450 + + moments of inertia (a.u.) + ------------------ + 209.470735740972 -23.030068262811 -22.131944071401 + -23.030068262811 248.437583072816 74.537622902829 + -22.131944071401 74.537622902829 340.902766301321 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158353 -2.099982 -2.099982 4.041611 + 1 0 1 0 0.046002 3.580802 3.580802 -7.115601 + 1 0 0 1 -0.109812 -1.431082 -1.431082 2.752352 + + 2 2 0 0 -19.140662 -71.414285 -71.414285 123.687907 + 2 1 1 0 0.369714 -7.125118 -7.125118 14.619949 + 2 1 0 1 0.058678 -6.727153 -6.727153 13.512984 + 2 0 2 0 -19.456920 -60.234422 -60.234422 101.011924 + 2 0 1 1 -0.554230 23.420923 23.420923 -47.396075 + 2 0 0 2 -20.500835 -30.755192 -30.755192 41.009549 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.263140 -1.550660 0.359359 0.000125 0.000897 -0.002298 + 2 C 0.303579 -0.282306 0.275100 -0.000622 0.001218 -0.000886 + 3 H -2.897552 -2.080004 -1.555851 -0.002518 -0.001438 -0.002256 + 4 H -3.695103 -0.262637 1.135080 -0.000621 0.001047 -0.000791 + 5 H -2.187241 -3.261130 1.513640 0.001871 0.000950 -0.000688 + 6 C 2.420135 -1.316076 1.148650 0.000328 0.000169 -0.005802 + 7 H 2.399146 -3.086598 2.167177 -0.002634 0.003777 -0.000197 + 8 H 4.215643 -0.352899 0.904804 -0.000998 0.002102 -0.002525 + 9 H 0.019390 1.458242 -3.145435 0.005455 -0.016313 0.005068 + 10 C 0.373293 2.136492 -1.214143 -0.000620 0.002272 0.002336 + 11 H -1.045482 3.497478 -0.526200 0.000313 0.003805 0.008063 + 12 H 2.229609 3.047249 -1.154657 -0.000078 0.001514 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 2 energy= -156.368992 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 82.4 + Time prior to 1st pass: 82.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3707484077 -2.76D+02 3.98D-04 3.92D-04 82.5 + d= 0,ls=0.0,diis 2 -156.3708066194 -5.82D-05 2.22D-04 5.00D-05 82.5 + d= 0,ls=0.0,diis 3 -156.3708052781 1.34D-06 1.27D-04 6.08D-05 82.6 + d= 0,ls=0.0,diis 4 -156.3708130243 -7.75D-06 2.56D-05 3.11D-06 82.6 + d= 0,ls=0.0,diis 5 -156.3708134458 -4.21D-07 2.79D-06 1.18D-08 82.6 + + + Total DFT energy = -156.370813445821 + One electron energy = -445.149182204082 + Coulomb energy = 193.841060673589 + Exchange-Corr. energy = -24.587563054568 + Nuclear repulsion energy = 119.524871139241 + + Numeric. integr. density = 31.999990762934 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012810D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985324 2 C s 11 0.110127 2 C s + 15 -0.095793 2 C s 30 0.033402 6 C s + 1 -0.027533 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011521D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981370 1 C s 2 0.112173 1 C s + 40 -0.096072 10 C s 6 -0.094669 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011245D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981321 10 C s 41 0.111823 10 C s + 1 0.094720 1 C s 45 -0.093003 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010043D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985159 6 C s 26 0.106555 6 C s + 30 -0.081523 6 C s 15 0.025725 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.051400D-01 + MO Center= 1.3D-01, -1.1D-01, 6.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332309 2 C s 45 0.244152 10 C s + 6 0.231042 1 C s 30 0.198022 6 C s + 11 0.171570 2 C s 10 -0.162484 2 C s + 26 0.113015 6 C s 25 -0.102390 6 C s + 40 -0.102242 10 C s 41 0.101365 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.895366D-01 + MO Center= -5.7D-01, -8.2D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507338 1 C s 45 -0.409657 10 C s + 1 -0.165877 1 C s 2 0.156849 1 C s + 40 0.133538 10 C s 41 -0.125440 10 C s + 12 -0.100923 2 C px 23 0.100434 5 H s + 13 -0.099767 2 C py 19 0.093265 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782619D-01 + MO Center= 5.0D-01, -1.1D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414524 6 C s 45 -0.356437 10 C s + 6 -0.215105 1 C s 26 0.171835 6 C s + 25 -0.163307 6 C s 12 0.151631 2 C px + 40 0.116055 10 C s 41 -0.111021 10 C s + 13 -0.096391 2 C py 34 0.096743 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.176205D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470541 2 C s 30 -0.280532 6 C s + 45 -0.195825 10 C s 6 -0.188021 1 C s + 27 -0.178956 6 C px 3 0.145073 1 C px + 43 -0.141840 10 C py 11 0.138148 2 C s + 10 -0.134544 2 C s 36 -0.125409 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.519899D-01 + MO Center= 4.7D-01, -3.1D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.229485 6 C py 3 -0.166196 1 C px + 34 -0.160506 7 H s 32 0.145916 6 C py + 13 0.141805 2 C py 36 0.134916 8 H s + 12 0.133924 2 C px 35 -0.128405 7 H s + 42 0.124285 10 C px 27 0.118886 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.432085D-01 + MO Center= 1.8D-01, -1.7D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.194406 1 C py 27 0.194989 6 C px + 42 -0.180660 10 C px 12 -0.174826 2 C px + 23 -0.152437 5 H s 51 -0.149183 12 H s + 8 0.138955 1 C py 30 0.137300 6 C s + 46 -0.133081 10 C px 43 -0.131369 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.331230D-01 + MO Center= -4.7D-01, 2.8D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.225371 10 C pz 5 0.180350 1 C pz + 48 0.164476 10 C pz 38 -0.161595 9 H s + 39 -0.146352 9 H s 4 0.134764 1 C py + 43 0.133891 10 C py 9 0.132563 1 C pz + 49 0.130873 11 H s 21 0.128334 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.853734D-01 + MO Center= -8.1D-01, 7.2D-02, -3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.266832 1 C pz 9 0.214022 1 C pz + 44 -0.201893 10 C pz 19 -0.185454 3 H s + 20 -0.172137 3 H s 48 -0.162030 10 C pz + 38 0.153905 9 H s 21 0.152084 4 H s + 43 -0.148971 10 C py 49 -0.146204 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.699861D-01 + MO Center= -2.8D-01, -5.2D-01, 2.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206930 1 C py 23 -0.195163 5 H s + 27 -0.186439 6 C px 24 -0.183546 5 H s + 8 0.168045 1 C py 3 -0.160108 1 C px + 42 0.157487 10 C px 5 -0.146676 1 C pz + 36 -0.142761 8 H s 37 -0.140835 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.615789D-01 + MO Center= 2.1D-01, 4.7D-01, -2.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.260795 10 C px 12 -0.231303 2 C px + 46 0.217909 10 C px 3 0.177390 1 C px + 51 0.173270 12 H s 52 0.170137 12 H s + 27 0.163964 6 C px 16 -0.144435 2 C px + 50 -0.140745 11 H s 7 0.136417 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.333496D-01 + MO Center= 2.7D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.249221 2 C py 43 -0.220236 10 C py + 3 -0.181409 1 C px 17 0.172602 2 C py + 47 -0.169900 10 C py 4 -0.161117 1 C py + 35 0.159827 7 H s 44 0.158857 10 C pz + 28 -0.148509 6 C py 34 0.144309 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.411919D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330745 6 C pz 29 0.304662 6 C pz + 18 0.278461 2 C pz 14 0.269659 2 C pz + 32 0.181348 6 C py 28 0.170069 6 C py + 13 0.141816 2 C py 17 0.140138 2 C py + 39 0.132576 9 H s 20 0.127404 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.626766D-02 + MO Center= 5.1D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.552639 6 C pz 18 0.528819 2 C pz + 20 0.330965 3 H s 14 0.324302 2 C pz + 32 -0.313507 6 C py 17 0.299529 2 C py + 39 0.294738 9 H s 29 -0.292433 6 C pz + 22 -0.217571 4 H s 50 -0.205049 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.171543D-01 + MO Center= -2.2D-01, 5.4D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.232908 1 C s 45 1.204836 10 C s + 22 -0.659302 4 H s 52 -0.654904 12 H s + 24 -0.647447 5 H s 30 0.647406 6 C s + 39 -0.629966 9 H s 50 -0.632879 11 H s + 20 -0.617893 3 H s 37 -0.538001 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.551493D-01 + MO Center= -7.9D-02, 1.7D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.840098 12 H s 46 -0.790368 10 C px + 24 0.754482 5 H s 50 -0.666253 11 H s + 39 -0.647647 9 H s 22 -0.630800 4 H s + 37 0.563401 8 H s 20 -0.520775 3 H s + 8 0.488932 1 C py 30 -0.453110 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.671427D-01 + MO Center= 5.3D-01, -5.4D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.020061 7 H s 37 -0.910651 8 H s + 32 0.679134 6 C py 24 0.674472 5 H s + 8 0.588332 1 C py 52 -0.470317 12 H s + 6 0.420979 1 C s 45 -0.407353 10 C s + 22 -0.396717 4 H s 46 0.391879 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.820961D-01 + MO Center= -6.9D-01, 9.1D-02, -3.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.740042 1 C s 45 -1.554480 10 C s + 20 -0.823446 3 H s 39 0.817428 9 H s + 22 -0.793539 4 H s 24 -0.789043 5 H s + 50 0.701839 11 H s 52 0.697445 12 H s + 7 -0.288495 1 C px 48 0.247523 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.897420D-01 + MO Center= 1.1D-01, -9.9D-02, -1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.136519 6 C s 39 0.859279 9 H s + 37 -0.725287 8 H s 35 -0.683308 7 H s + 20 0.659392 3 H s 50 -0.656269 11 H s + 22 -0.622232 4 H s 45 -0.595672 10 C s + 48 0.585453 10 C pz 8 0.517456 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.984942D-01 + MO Center= 1.3D-01, -2.5D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.397949 6 C s 35 -0.867690 7 H s + 45 -0.748789 10 C s 37 -0.741553 8 H s + 22 0.736195 4 H s 9 -0.718350 1 C pz + 20 -0.696189 3 H s 50 0.605658 11 H s + 52 0.602674 12 H s 6 -0.519394 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.048940D-01 + MO Center= -8.2D-01, 3.6D-01, -5.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.031861 11 H s 20 1.006390 3 H s + 39 -0.997878 9 H s 22 -0.866257 4 H s + 48 -0.800622 10 C pz 9 0.791324 1 C pz + 47 -0.529922 10 C py 8 0.362400 1 C py + 45 -0.274803 10 C s 52 0.241819 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.347122D-01 + MO Center= 2.4D-01, -1.4D-01, 1.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.037476 5 H s 52 -1.038934 12 H s + 46 0.830602 10 C px 35 -0.789774 7 H s + 37 0.714488 8 H s 8 0.663386 1 C py + 22 -0.579717 4 H s 45 0.562315 10 C s + 50 0.544668 11 H s 32 -0.480583 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.529387D-01 + MO Center= -2.5D-01, -3.1D-02, -9.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.840402 2 C s 6 -1.110699 1 C s + 45 -1.064875 10 C s 7 -0.992092 1 C px + 47 0.957699 10 C py 30 -0.725698 6 C s + 16 -0.605557 2 C px 8 -0.524175 1 C py + 48 -0.389364 10 C pz 18 -0.362671 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.443209D-01 + MO Center= 3.0D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.778954 2 C py 16 1.320591 2 C px + 7 1.266207 1 C px 32 -1.202381 6 C py + 45 -1.175903 10 C s 37 1.149421 8 H s + 47 1.121368 10 C py 6 1.107392 1 C s + 35 -1.092145 7 H s 18 -0.765522 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.319592D-01 + MO Center= 1.1D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.904359 6 C s 16 -2.575631 2 C px + 31 -2.408392 6 C px 15 -2.312782 2 C s + 17 1.243421 2 C py 18 -1.159418 2 C pz + 32 1.160061 6 C py 33 -0.995882 6 C pz + 8 -0.845135 1 C py 46 0.809304 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.520138D-01 + MO Center= -3.9D-01, 8.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.592306 10 C px 8 0.567085 1 C py + 42 0.459989 10 C px 4 -0.451363 1 C py + 9 -0.365725 1 C pz 23 0.365267 5 H s + 51 0.354125 12 H s 47 -0.329290 10 C py + 27 -0.311849 6 C px 15 -0.282149 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.917125D-01 + MO Center= -4.2D-01, -5.9D-01, 1.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.101257 1 C px 3 -0.718869 1 C px + 16 0.657894 2 C px 32 -0.572668 6 C py + 46 -0.453767 10 C px 31 -0.411267 6 C px + 6 0.368864 1 C s 48 -0.343852 10 C pz + 27 0.324101 6 C px 15 -0.306549 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.040572D-01 + MO Center= 4.1D-01, -9.4D-03, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.828104 10 C py 29 -0.597756 6 C pz + 9 0.548989 1 C pz 33 0.544080 6 C pz + 43 -0.471023 10 C py 14 -0.385524 2 C pz + 17 0.381185 2 C py 16 -0.316896 2 C px + 49 -0.288696 11 H s 5 -0.264643 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156713D-01 + MO Center= 2.2D-01, 2.4D-01, -4.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.703919 10 C py 16 0.676432 2 C px + 48 0.678469 10 C pz 8 0.593958 1 C py + 15 -0.589541 2 C s 43 0.501286 10 C py + 44 -0.484040 10 C pz 7 0.447860 1 C px + 18 0.425811 2 C pz 30 -0.418529 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.700167D-01 + MO Center= -3.3D-01, 1.2D-01, -8.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.912326 10 C pz 9 -0.785683 1 C pz + 8 -0.574350 1 C py 44 -0.571278 10 C pz + 47 0.569961 10 C py 5 0.479305 1 C pz + 19 -0.344558 3 H s 38 0.328622 9 H s + 4 0.326135 1 C py 21 0.312742 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.148271D-01 + MO Center= 6.4D-01, -2.6D-01, 3.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.744222 6 C pz 29 -0.648560 6 C pz + 17 -0.520148 2 C py 32 0.516326 6 C py + 28 -0.454602 6 C py 16 0.422835 2 C px + 48 -0.409950 10 C pz 30 -0.385917 6 C s + 14 0.352091 2 C pz 13 0.280295 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.415628D-01 + MO Center= 3.4D-01, -1.4D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.807590 2 C py 16 0.754217 2 C px + 47 0.661661 10 C py 13 -0.636023 2 C py + 8 0.525270 1 C py 34 0.487770 7 H s + 48 -0.476727 10 C pz 30 -0.453749 6 C s + 7 0.399302 1 C px 51 -0.364879 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.498995D-01 + MO Center= 9.3D-01, -4.9D-01, 4.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.643336 1 C px 36 -0.645287 8 H s + 12 -0.569397 2 C px 30 0.502118 6 C s + 31 0.492284 6 C px 17 0.467001 2 C py + 34 -0.447733 7 H s 27 -0.427599 6 C px + 16 0.389347 2 C px 46 0.376160 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.867077D-01 + MO Center= -9.7D-02, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.484811 2 C pz 16 1.188293 2 C px + 30 -1.074818 6 C s 9 -1.028869 1 C pz + 46 -0.779692 10 C px 45 0.748702 10 C s + 6 0.623512 1 C s 14 -0.568367 2 C pz + 17 -0.523615 2 C py 20 -0.474298 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.317933D-01 + MO Center= -1.9D-01, -2.6D-02, -7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.162533 1 C py 16 1.107759 2 C px + 17 -1.053759 2 C py 48 1.009703 10 C pz + 30 -0.806777 6 C s 9 0.787585 1 C pz + 46 -0.787074 10 C px 47 0.709235 10 C py + 22 -0.704109 4 H s 50 -0.687685 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.697083D-01 + MO Center= -6.3D-01, 8.7D-02, -3.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957788 2 C px 30 -0.807506 6 C s + 18 0.626156 2 C pz 19 0.523941 3 H s + 20 -0.506710 3 H s 38 0.502529 9 H s + 46 -0.488173 10 C px 8 0.476277 1 C py + 21 0.476011 4 H s 17 -0.467080 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.917761D-01 + MO Center= 1.4D-01, 2.9D-02, -5.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.393198 10 C px 17 -1.027005 2 C py + 16 -0.875442 2 C px 52 -0.866084 12 H s + 8 0.797221 1 C py 9 -0.778039 1 C pz + 6 -0.747110 1 C s 24 0.729064 5 H s + 37 -0.693215 8 H s 42 -0.667640 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.039657D+00 + MO Center= -6.6D-01, 3.1D-02, -3.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.790795 3 H s 18 0.727711 2 C pz + 19 -0.632389 3 H s 39 0.553707 9 H s + 50 -0.539377 11 H s 21 0.529210 4 H s + 22 -0.513643 4 H s 49 0.504132 11 H s + 38 -0.497239 9 H s 33 -0.424072 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053424D+00 + MO Center= 7.6D-01, -4.9D-01, 4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.427820 6 C py 35 1.270878 7 H s + 37 -1.255635 8 H s 31 0.899737 6 C px + 46 -0.763017 10 C px 22 0.703022 4 H s + 28 -0.706265 6 C py 33 -0.570460 6 C pz + 8 -0.567185 1 C py 52 0.518686 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078892D+00 + MO Center= -7.0D-01, 4.0D-01, -7.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.108203 9 H s 20 -0.945083 3 H s + 50 -0.850078 11 H s 22 0.790143 4 H s + 38 -0.712714 9 H s 19 0.548438 3 H s + 9 -0.539243 1 C pz 49 0.534280 11 H s + 48 0.527793 10 C pz 21 -0.470128 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.089014D+00 + MO Center= -3.3D-01, -3.8D-01, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.879149 5 H s 24 -0.692320 5 H s + 51 -0.633915 12 H s 32 -0.555486 6 C py + 17 -0.532108 2 C py 46 0.512786 10 C px + 31 -0.472275 6 C px 16 -0.438182 2 C px + 7 -0.433745 1 C px 52 0.379778 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.112901D+00 + MO Center= 3.1D-01, -4.6D-02, 7.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.957641 5 H s 52 0.851754 12 H s + 51 -0.808763 12 H s 23 -0.666670 5 H s + 35 -0.620583 7 H s 37 -0.581867 8 H s + 31 0.550123 6 C px 30 0.487981 6 C s + 6 -0.477123 1 C s 32 -0.378585 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.144410D+00 + MO Center= -4.0D-01, 4.7D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.952362 10 C py 52 -0.940629 12 H s + 8 0.667576 1 C py 24 0.668090 5 H s + 46 0.645071 10 C px 6 -0.599009 1 C s + 50 -0.574548 11 H s 38 0.519115 9 H s + 49 0.520767 11 H s 17 0.484206 2 C py + + Vector 47 Occ=0.000000D+00 E= 1.161715D+00 + MO Center= 1.2D-01, -2.7D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.692742 2 C px 30 -1.636171 6 C s + 31 1.427661 6 C px 17 -1.358607 2 C py + 18 1.229363 2 C pz 45 0.798115 10 C s + 35 -0.746419 7 H s 8 0.702368 1 C py + 15 0.677059 2 C s 37 -0.679336 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.425988D+00 + MO Center= 4.9D-01, -3.3D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.310610 6 C s 26 -1.254893 6 C s + 11 -0.930552 2 C s 15 0.878354 2 C s + 16 -0.834859 2 C px 37 -0.623257 8 H s + 35 -0.592274 7 H s 45 0.550389 10 C s + 2 -0.546253 1 C s 41 -0.537036 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.517480D+00 + MO Center= 6.6D-01, -4.4D-01, 4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.063362 2 C py 32 -2.273468 6 C py + 16 2.220390 2 C px 45 -1.544916 10 C s + 31 -1.435585 6 C px 18 -1.319831 2 C pz + 6 1.278263 1 C s 33 1.028425 6 C pz + 7 0.822559 1 C px 35 -0.818387 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.748512D+00 + MO Center= 4.4D-01, -2.4D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.657599 6 C s 6 -2.137035 1 C s + 16 -1.830549 2 C px 45 -1.773162 10 C s + 15 -1.671674 2 C s 26 -1.293838 6 C s + 41 0.971483 10 C s 2 0.965637 1 C s + 31 -0.843247 6 C px 32 0.714403 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.908498D+00 + MO Center= 1.1D-01, -3.5D-02, 3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.062982 2 C s 45 -2.851149 10 C s + 6 -2.365711 1 C s 30 -2.334999 6 C s + 11 -1.648693 2 C s 41 1.011931 10 C s + 2 0.832148 1 C s 31 0.637351 6 C px + 7 -0.572687 1 C px 47 0.539360 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040439D+00 + MO Center= -5.7D-01, 1.1D-01, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.169925 1 C s 45 -3.872247 10 C s + 17 2.180191 2 C py 16 1.632044 2 C px + 2 -1.539881 1 C s 41 1.451653 10 C s + 18 -0.888272 2 C pz 32 -0.831829 6 C py + 7 0.780681 1 C px 47 0.750245 10 C py + + + center of mass + -------------- + x = 0.16089769 y = -0.23232710 z = 0.11274234 + + moments of inertia (a.u.) + ------------------ + 211.033417242880 -23.044043820700 -22.998085053219 + -23.044043820700 249.776006740751 75.460920982853 + -22.998085053219 75.460920982853 341.593085537225 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157466 -2.081325 -2.081325 4.005184 + 1 0 1 0 0.045730 3.516528 3.516528 -6.987327 + 1 0 0 1 -0.115495 -1.464074 -1.464074 2.812653 + + 2 2 0 0 -19.128346 -71.490605 -71.490605 123.852863 + 2 1 1 0 0.337329 -7.124151 -7.124151 14.585630 + 2 1 0 1 0.088622 -6.990242 -6.990242 14.069105 + 2 0 2 0 -19.448069 -60.408720 -60.408720 101.369370 + 2 0 1 1 -0.620775 23.722166 23.722166 -48.065107 + 2 0 0 2 -20.513263 -31.115922 -31.115922 41.718582 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.263555 -1.551412 0.360254 0.000933 0.001187 -0.001772 + 2 C 0.306734 -0.283911 0.274406 -0.000054 0.000913 0.001901 + 3 H -2.900800 -2.062312 -1.564089 -0.002724 -0.001531 -0.003838 + 4 H -3.696002 -0.261231 1.148294 -0.002102 0.002421 -0.000107 + 5 H -2.189361 -3.276261 1.502922 0.001913 -0.000775 0.000293 + 6 C 2.421615 -1.309851 1.172056 0.001553 0.000406 -0.003188 + 7 H 2.401942 -3.099852 2.166737 -0.002536 0.001313 -0.000261 + 8 H 4.217565 -0.346021 0.918040 -0.000548 0.002621 -0.003016 + 9 H -0.035742 1.548980 -3.178835 0.002312 -0.011899 0.000460 + 10 C 0.372393 2.140168 -1.221140 0.001105 0.001199 0.003893 + 11 H -1.051027 3.496538 -0.532431 -0.001063 0.002945 0.005217 + 12 H 2.235486 3.042877 -1.161445 0.001210 0.001200 0.000420 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 3 energy= -156.370813 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 82.9 + Time prior to 1st pass: 82.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3712649125 -2.76D+02 4.75D-04 5.68D-04 83.0 + d= 0,ls=0.0,diis 2 -156.3713427246 -7.78D-05 2.85D-04 9.00D-05 83.0 + d= 0,ls=0.0,diis 3 -156.3713419083 8.16D-07 1.60D-04 9.62D-05 83.0 + d= 0,ls=0.0,diis 4 -156.3713541561 -1.22D-05 3.27D-05 5.28D-06 83.1 + d= 0,ls=0.0,diis 5 -156.3713548714 -7.15D-07 3.43D-06 1.63D-08 83.1 + + + Total DFT energy = -156.371354871402 + One electron energy = -444.975489119758 + Coulomb energy = 193.750941716634 + Exchange-Corr. energy = -24.582709341660 + Nuclear repulsion energy = 119.435901873382 + + Numeric. integr. density = 31.999995901272 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012838D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985288 2 C s 11 0.110088 2 C s + 15 -0.095686 2 C s 30 0.033372 6 C s + 1 -0.027978 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011571D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.980979 1 C s 2 0.112099 1 C s + 40 -0.099930 10 C s 6 -0.094459 1 C s + 10 0.025110 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.011306D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.980925 10 C s 41 0.111738 10 C s + 1 0.098556 1 C s 45 -0.092844 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010084D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985163 6 C s 26 0.106553 6 C s + 30 -0.081566 6 C s 15 0.025790 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.047366D-01 + MO Center= 1.3D-01, -1.2D-01, 6.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332064 2 C s 45 0.243004 10 C s + 6 0.231482 1 C s 30 0.199115 6 C s + 11 0.171868 2 C s 10 -0.162560 2 C s + 26 0.113383 6 C s 25 -0.102767 6 C s + 40 -0.101769 10 C s 41 0.100963 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.890462D-01 + MO Center= -5.6D-01, -7.5D-02, -1.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.505578 1 C s 45 -0.411588 10 C s + 1 -0.165380 1 C s 2 0.156435 1 C s + 40 0.134160 10 C s 41 -0.126079 10 C s + 12 -0.100305 2 C px 13 -0.100225 2 C py + 23 0.100043 5 H s 19 0.092836 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782424D-01 + MO Center= 4.9D-01, -1.1D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414566 6 C s 45 -0.355511 10 C s + 6 -0.218209 1 C s 26 0.171629 6 C s + 25 -0.163076 6 C s 12 0.151977 2 C px + 40 0.115747 10 C s 41 -0.110730 10 C s + 34 0.096528 7 H s 13 -0.095474 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.175542D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470260 2 C s 30 -0.280628 6 C s + 45 -0.195370 10 C s 6 -0.188312 1 C s + 27 -0.178593 6 C px 3 0.144865 1 C px + 43 -0.141370 10 C py 11 0.138310 2 C s + 10 -0.134593 2 C s 36 -0.125567 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.523903D-01 + MO Center= 4.8D-01, -3.1D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.230092 6 C py 3 -0.166136 1 C px + 34 -0.161187 7 H s 32 0.146511 6 C py + 13 0.142363 2 C py 12 0.134215 2 C px + 36 0.134148 8 H s 35 -0.128639 7 H s + 42 0.127276 10 C px 27 0.118125 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.429402D-01 + MO Center= 1.8D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.195788 1 C py 27 0.196627 6 C px + 42 -0.181135 10 C px 12 -0.173689 2 C px + 23 -0.152518 5 H s 51 -0.149088 12 H s + 8 0.140178 1 C py 30 0.137193 6 C s + 46 -0.133522 10 C px 43 -0.129521 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.318439D-01 + MO Center= -4.9D-01, 2.6D-01, -3.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.221482 10 C pz 5 0.188330 1 C pz + 48 0.162440 10 C pz 38 -0.156656 9 H s + 39 -0.143235 9 H s 9 0.138865 1 C pz + 43 0.134238 10 C py 4 0.131892 1 C py + 49 0.131574 11 H s 14 0.129972 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.842145D-01 + MO Center= -8.0D-01, 1.2D-01, -3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.260888 1 C pz 9 0.209697 1 C pz + 44 -0.208306 10 C pz 19 -0.181275 3 H s + 20 -0.168546 3 H s 48 -0.167573 10 C pz + 38 0.155277 9 H s 21 0.153106 4 H s + 49 -0.149964 11 H s 43 -0.148478 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.698730D-01 + MO Center= -2.6D-01, -5.0D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206195 1 C py 23 -0.194805 5 H s + 24 -0.183654 5 H s 27 -0.178893 6 C px + 8 0.167168 1 C py 42 0.166619 10 C px + 3 -0.153737 1 C px 5 -0.148575 1 C pz + 36 -0.141534 8 H s 37 -0.138571 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.624243D-01 + MO Center= 1.9D-01, 4.2D-01, -2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.253101 10 C px 12 0.233722 2 C px + 46 -0.212034 10 C px 3 -0.181770 1 C px + 27 -0.170302 6 C px 51 -0.167043 12 H s + 52 -0.163194 12 H s 16 0.146638 2 C px + 7 -0.139710 1 C px 50 0.135830 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.336183D-01 + MO Center= 2.6D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.247499 2 C py 43 -0.222745 10 C py + 3 -0.183477 1 C px 17 0.171283 2 C py + 47 -0.171994 10 C py 4 -0.160913 1 C py + 35 0.158304 7 H s 44 0.153386 10 C pz + 28 -0.147160 6 C py 34 0.143028 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.413794D-01 + MO Center= 6.0D-01, -3.6D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329880 6 C pz 29 0.303940 6 C pz + 18 0.275817 2 C pz 14 0.267944 2 C pz + 32 0.182050 6 C py 28 0.170271 6 C py + 13 0.144339 2 C py 17 0.142804 2 C py + 39 0.132616 9 H s 20 0.127114 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.600980D-02 + MO Center= 5.1D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551542 6 C pz 18 0.526078 2 C pz + 14 0.322821 2 C pz 20 0.323503 3 H s + 32 -0.313906 6 C py 17 0.301102 2 C py + 29 -0.292784 6 C pz 39 0.291884 9 H s + 22 -0.225401 4 H s 50 -0.213369 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.167652D-01 + MO Center= -2.2D-01, 4.7D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.229217 1 C s 45 1.200622 10 C s + 52 -0.659072 12 H s 22 -0.653508 4 H s + 24 -0.652624 5 H s 30 0.650691 6 C s + 50 -0.627531 11 H s 39 -0.623912 9 H s + 20 -0.614651 3 H s 37 -0.537255 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.549528D-01 + MO Center= -1.1D-01, 1.4D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.830673 12 H s 46 -0.788198 10 C px + 24 0.748059 5 H s 50 -0.653528 11 H s + 22 -0.643758 4 H s 39 -0.645493 9 H s + 37 0.552884 8 H s 20 -0.549483 3 H s + 8 0.495447 1 C py 30 -0.452296 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.667094D-01 + MO Center= 5.4D-01, -5.2D-01, 4.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.003746 7 H s 37 -0.924322 8 H s + 32 0.675211 6 C py 24 0.663898 5 H s + 8 0.580462 1 C py 52 -0.477910 12 H s + 6 0.427214 1 C s 45 -0.424498 10 C s + 46 0.398443 10 C px 31 0.391898 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.816234D-01 + MO Center= -6.8D-01, 1.0D-01, -3.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.722503 1 C s 45 -1.563795 10 C s + 39 0.834540 9 H s 20 -0.805456 3 H s + 24 -0.795986 5 H s 22 -0.781553 4 H s + 52 0.700501 12 H s 50 0.695858 11 H s + 7 -0.283606 1 C px 48 0.258020 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.902024D-01 + MO Center= 9.0D-02, -9.3D-02, -1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.135700 6 C s 39 0.847844 9 H s + 37 -0.705035 8 H s 35 -0.691274 7 H s + 50 -0.681591 11 H s 20 0.661839 3 H s + 22 -0.603884 4 H s 48 0.600028 10 C pz + 45 -0.555050 10 C s 8 0.510069 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.977926D-01 + MO Center= 1.6D-01, -2.4D-01, 2.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.402455 6 C s 35 -0.874169 7 H s + 37 -0.745801 8 H s 45 -0.746495 10 C s + 22 0.712890 4 H s 9 -0.702847 1 C pz + 20 -0.671247 3 H s 50 0.618329 11 H s + 52 0.604128 12 H s 6 -0.526567 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.036127D-01 + MO Center= -8.6D-01, 3.5D-01, -4.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.022843 11 H s 20 1.006476 3 H s + 39 -0.962800 9 H s 22 -0.905042 4 H s + 9 0.796801 1 C pz 48 -0.782173 10 C pz + 47 -0.513044 10 C py 8 0.392050 1 C py + 45 -0.261871 10 C s 7 -0.235294 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.348390D-01 + MO Center= 2.7D-01, -1.3D-01, 1.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.051776 12 H s 24 1.027938 5 H s + 46 0.841315 10 C px 35 -0.782476 7 H s + 37 0.733124 8 H s 8 0.644861 1 C py + 22 -0.557168 4 H s 45 0.540294 10 C s + 50 0.533646 11 H s 32 -0.487316 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.524339D-01 + MO Center= -2.5D-01, -2.3D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.842873 2 C s 6 -1.100990 1 C s + 45 -1.077467 10 C s 7 -0.981516 1 C px + 47 0.955516 10 C py 30 -0.725906 6 C s + 16 -0.602803 2 C px 8 -0.533684 1 C py + 48 -0.406205 10 C pz 18 -0.356648 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.443874D-01 + MO Center= 2.9D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.782210 2 C py 16 1.314796 2 C px + 7 1.271173 1 C px 32 -1.197626 6 C py + 45 -1.169527 10 C s 37 1.146054 8 H s + 47 1.117658 10 C py 6 1.108008 1 C s + 35 -1.092887 7 H s 18 -0.768786 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.321545D-01 + MO Center= 1.1D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.900162 6 C s 16 -2.569359 2 C px + 31 -2.401478 6 C px 15 -2.308724 2 C s + 17 1.231272 2 C py 18 -1.173706 2 C pz + 32 1.147756 6 C py 33 -1.017426 6 C pz + 8 -0.841201 1 C py 46 0.810609 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.527365D-01 + MO Center= -3.8D-01, 8.1D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.595655 10 C px 8 0.566522 1 C py + 42 0.459220 10 C px 4 -0.451838 1 C py + 23 0.365772 5 H s 9 -0.363746 1 C pz + 51 0.353919 12 H s 47 -0.324116 10 C py + 27 -0.313072 6 C px 15 -0.276933 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.927702D-01 + MO Center= -4.2D-01, -5.8D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.106057 1 C px 3 -0.720016 1 C px + 16 0.646705 2 C px 32 -0.577183 6 C py + 46 -0.458269 10 C px 31 -0.417537 6 C px + 6 0.364195 1 C s 48 -0.341613 10 C pz + 27 0.320243 6 C px 15 -0.302228 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.038216D-01 + MO Center= 4.1D-01, -4.8D-02, 3.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.786852 10 C py 29 -0.600332 6 C pz + 9 0.543749 1 C pz 33 0.542112 6 C pz + 43 -0.452609 10 C py 14 -0.398072 2 C pz + 17 0.352766 2 C py 16 -0.300021 2 C px + 49 -0.284541 11 H s 5 -0.265861 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.147875D-01 + MO Center= 2.3D-01, 2.8D-01, -6.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.738436 10 C py 16 0.689792 2 C px + 48 0.681518 10 C pz 15 -0.599808 2 C s + 8 0.586738 1 C py 43 0.518797 10 C py + 44 -0.483402 10 C pz 7 0.445255 1 C px + 18 0.438486 2 C pz 30 -0.429741 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.708187D-01 + MO Center= -3.4D-01, 1.1D-01, -9.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.907279 10 C pz 9 -0.804087 1 C pz + 8 -0.568048 1 C py 44 -0.565331 10 C pz + 47 0.556804 10 C py 5 0.487760 1 C pz + 19 -0.343606 3 H s 4 0.325652 1 C py + 38 0.321268 9 H s 21 0.315829 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.150129D-01 + MO Center= 6.6D-01, -2.8D-01, 3.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.769571 6 C pz 29 -0.665632 6 C pz + 32 0.508363 6 C py 17 -0.492618 2 C py + 28 -0.445081 6 C py 48 -0.377737 10 C pz + 14 0.369448 2 C pz 16 0.363124 2 C px + 30 -0.317809 6 C s 13 0.286557 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.417951D-01 + MO Center= 2.9D-01, -1.5D-01, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.822583 2 C py 16 0.750305 2 C px + 47 0.677723 10 C py 13 -0.629685 2 C py + 8 0.538591 1 C py 48 -0.480248 10 C pz + 34 0.477016 7 H s 7 0.427538 1 C px + 30 -0.418873 6 C s 51 -0.367084 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.490500D-01 + MO Center= 9.6D-01, -5.2D-01, 5.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.651032 8 H s 7 0.635423 1 C px + 12 -0.556057 2 C px 30 0.534575 6 C s + 31 0.493206 6 C px 34 -0.465080 7 H s + 17 0.456264 2 C py 27 -0.437098 6 C px + 46 0.389830 10 C px 16 0.342370 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.897650D-01 + MO Center= -1.1D-01, -1.7D-01, 1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.435744 2 C pz 16 1.304435 2 C px + 30 -1.162610 6 C s 9 -1.013137 1 C pz + 46 -0.847491 10 C px 45 0.764801 10 C s + 6 0.652003 1 C s 17 -0.571100 2 C py + 14 -0.523377 2 C pz 52 0.499988 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.305600D-01 + MO Center= -1.9D-01, -3.5D-02, -7.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.129959 1 C py 48 1.034944 10 C pz + 17 -1.029140 2 C py 16 1.021011 2 C px + 9 0.851094 1 C pz 46 -0.731507 10 C px + 30 -0.720507 6 C s 47 0.710266 10 C py + 22 -0.693826 4 H s 18 -0.673002 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.674118D-01 + MO Center= -6.2D-01, 1.2D-01, -3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.979512 2 C px 30 -0.798668 6 C s + 18 0.577444 2 C pz 46 -0.526532 10 C px + 19 0.518786 3 H s 38 0.510719 9 H s + 20 -0.477285 3 H s 21 0.478578 4 H s + 49 0.458452 11 H s 8 0.447108 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.913289D-01 + MO Center= 1.2D-01, -5.8D-04, -4.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.379560 10 C px 17 -1.035910 2 C py + 52 -0.851220 12 H s 16 -0.840101 2 C px + 8 0.818391 1 C py 9 -0.777941 1 C pz + 24 0.743780 5 H s 6 -0.728684 1 C s + 37 -0.692517 8 H s 7 -0.662568 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.038774D+00 + MO Center= -7.0D-01, 7.4D-02, -3.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.766427 3 H s 18 0.737571 2 C pz + 19 -0.628024 3 H s 39 0.571180 9 H s + 50 -0.550355 11 H s 21 0.541687 4 H s + 22 -0.542992 4 H s 49 0.516184 11 H s + 38 -0.512659 9 H s 33 -0.401304 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052698D+00 + MO Center= 8.3D-01, -5.1D-01, 5.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453044 6 C py 35 1.296606 7 H s + 37 -1.282473 8 H s 31 0.925717 6 C px + 46 -0.743684 10 C px 28 -0.717773 6 C py + 22 0.650295 4 H s 33 -0.593053 6 C pz + 8 -0.547975 1 C py 52 0.496230 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.076573D+00 + MO Center= -7.9D-01, 4.0D-01, -6.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.084609 9 H s 20 -0.956754 3 H s + 50 -0.880578 11 H s 22 0.827002 4 H s + 38 -0.691026 9 H s 19 0.558784 3 H s + 9 -0.554098 1 C pz 49 0.554024 11 H s + 48 0.541295 10 C pz 21 -0.497947 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.089440D+00 + MO Center= -3.0D-01, -4.4D-01, 2.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.898107 5 H s 24 -0.721417 5 H s + 51 -0.637701 12 H s 17 -0.577480 2 C py + 32 -0.542553 6 C py 46 0.499523 10 C px + 7 -0.461629 1 C px 31 -0.461484 6 C px + 16 -0.423155 2 C px 52 0.398772 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.111716D+00 + MO Center= 4.0D-01, 3.4D-02, 3.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.919488 5 H s 52 0.907614 12 H s + 51 -0.837009 12 H s 23 -0.643778 5 H s + 35 -0.619129 7 H s 37 -0.601106 8 H s + 31 0.565072 6 C px 30 0.460949 6 C s + 6 -0.456016 1 C s 32 -0.386822 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.143427D+00 + MO Center= -5.2D-01, 4.4D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.914035 12 H s 47 0.898138 10 C py + 8 0.734768 1 C py 24 0.700418 5 H s + 46 0.670071 10 C px 6 -0.592308 1 C s + 50 -0.555134 11 H s 49 0.520650 11 H s + 38 0.512295 9 H s 45 0.507504 10 C s + + Vector 47 Occ=0.000000D+00 E= 1.161723D+00 + MO Center= 1.8D-01, -2.6D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.724500 2 C px 30 -1.658897 6 C s + 31 1.449828 6 C px 17 -1.379101 2 C py + 18 1.274030 2 C pz 45 0.763081 10 C s + 35 -0.751679 7 H s 37 -0.705318 8 H s + 15 0.690854 2 C s 12 -0.664432 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.424426D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.297682 6 C s 26 -1.250351 6 C s + 11 -0.933583 2 C s 15 0.883179 2 C s + 16 -0.827306 2 C px 37 -0.621210 8 H s + 35 -0.592176 7 H s 45 0.551999 10 C s + 2 -0.545429 1 C s 41 -0.540713 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.519327D+00 + MO Center= 6.6D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.062556 2 C py 32 -2.271477 6 C py + 16 2.219007 2 C px 45 -1.522177 10 C s + 31 -1.447591 6 C px 18 -1.322846 2 C pz + 6 1.275317 1 C s 33 1.025920 6 C pz + 7 0.829797 1 C px 35 -0.814186 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.746961D+00 + MO Center= 4.4D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.683982 6 C s 6 -2.112256 1 C s + 16 -1.830395 2 C px 45 -1.782642 10 C s + 15 -1.686732 2 C s 26 -1.300237 6 C s + 41 0.968968 10 C s 2 0.959142 1 C s + 31 -0.859213 6 C px 32 0.691356 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.910368D+00 + MO Center= 9.4D-02, -5.4D-02, 3.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.053149 2 C s 45 -2.803403 10 C s + 6 -2.429600 1 C s 30 -2.319603 6 C s + 11 -1.646162 2 C s 41 0.996927 10 C s + 2 0.856882 1 C s 31 0.641721 6 C px + 7 -0.585229 1 C px 47 0.528314 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.039810D+00 + MO Center= -5.6D-01, 1.2D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.131862 1 C s 45 -3.910091 10 C s + 17 2.198084 2 C py 16 1.627613 2 C px + 2 -1.528497 1 C s 41 1.460470 10 C s + 18 -0.910826 2 C pz 32 -0.851477 6 C py + 7 0.774595 1 C px 47 0.755578 10 C py + + + center of mass + -------------- + x = 0.16102310 y = -0.23250775 z = 0.10912757 + + moments of inertia (a.u.) + ------------------ + 211.664824082320 -23.148487453038 -23.322435373754 + -23.148487453038 250.298863093001 75.902041197732 + -23.322435373754 75.902041197732 341.554855298445 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158888 -2.072514 -2.072514 3.986140 + 1 0 1 0 0.047885 3.512538 3.512538 -6.977191 + 1 0 0 1 -0.111406 -1.411901 -1.411901 2.712397 + + 2 2 0 0 -19.122265 -71.472304 -71.472304 123.822342 + 2 1 1 0 0.337106 -7.153666 -7.153666 14.644439 + 2 1 0 1 0.108610 -7.082177 -7.082177 14.272964 + 2 0 2 0 -19.462886 -60.439189 -60.439189 101.415493 + 2 0 1 1 -0.644874 23.853797 23.853797 -48.352469 + 2 0 0 2 -20.510897 -31.306283 -31.306283 42.101670 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.261607 -1.553694 0.358678 0.001990 0.001559 -0.001753 + 2 C 0.310010 -0.288921 0.261143 0.000300 0.000570 0.002490 + 3 H -2.919287 -2.051269 -1.565144 -0.003112 -0.001716 -0.004623 + 4 H -3.687193 -0.263726 1.169485 -0.002921 0.003114 0.000452 + 5 H -2.184069 -3.288621 1.491735 0.001807 -0.001739 0.000857 + 6 C 2.421767 -1.305842 1.178413 0.002108 0.000700 -0.002349 + 7 H 2.393171 -3.096611 2.173831 -0.002850 0.000769 -0.000370 + 8 H 4.218414 -0.341758 0.929004 -0.000475 0.002774 -0.003048 + 9 H -0.089895 1.591954 -3.194696 0.000633 -0.010473 -0.002027 + 10 C 0.371422 2.140032 -1.229726 0.002374 0.000876 0.005265 + 11 H -1.039584 3.497703 -0.513718 -0.001981 0.002607 0.004434 + 12 H 2.245028 3.025683 -1.189145 0.002127 0.000958 0.000673 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 4 energy= -156.371355 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 83.4 + Time prior to 1st pass: 83.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3716164159 -2.76D+02 4.74D-04 5.91D-04 83.4 + d= 0,ls=0.0,diis 2 -156.3716941556 -7.77D-05 3.01D-04 1.07D-04 83.4 + d= 0,ls=0.0,diis 3 -156.3716939701 1.85D-07 1.69D-04 1.08D-04 83.5 + d= 0,ls=0.0,diis 4 -156.3717076877 -1.37D-05 3.41D-05 5.79D-06 83.5 + d= 0,ls=0.0,diis 5 -156.3717084705 -7.83D-07 3.64D-06 1.79D-08 83.6 + + + Total DFT energy = -156.371708470512 + One electron energy = -444.867587667287 + Coulomb energy = 193.695186121506 + Exchange-Corr. energy = -24.580041246817 + Nuclear repulsion energy = 119.380734322085 + + Numeric. integr. density = 32.000006140400 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012856D+01 + MO Center= 1.7D-01, -1.6D-01, 1.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985269 2 C s 11 0.110060 2 C s + 15 -0.095606 2 C s 30 0.033366 6 C s + 1 -0.028052 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011592D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.980093 1 C s 2 0.111995 1 C s + 40 -0.108369 10 C s 6 -0.094326 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011348D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.980022 10 C s 41 0.111597 10 C s + 1 0.106985 1 C s 45 -0.092667 10 C s + 10 0.025591 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010102D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985168 6 C s 26 0.106552 6 C s + 30 -0.081601 6 C s 15 0.025821 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.044743D-01 + MO Center= 1.3D-01, -1.2D-01, 6.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331920 2 C s 45 0.242271 10 C s + 6 0.231802 1 C s 30 0.199835 6 C s + 11 0.172074 2 C s 10 -0.162616 2 C s + 26 0.113648 6 C s 25 -0.103031 6 C s + 40 -0.101402 10 C s 41 0.100624 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.887828D-01 + MO Center= -5.5D-01, -6.1D-02, -1.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.502669 1 C s 45 -0.415607 10 C s + 1 -0.164459 1 C s 2 0.155583 1 C s + 40 0.135478 10 C s 41 -0.127380 10 C s + 13 -0.101325 2 C py 23 0.099529 5 H s + 12 -0.098666 2 C px 19 0.092194 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782330D-01 + MO Center= 4.8D-01, -1.2D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414888 6 C s 45 -0.351612 10 C s + 6 -0.224210 1 C s 26 0.171673 6 C s + 25 -0.163089 6 C s 12 0.152849 2 C px + 40 0.114505 10 C s 41 -0.109579 10 C s + 34 0.096428 7 H s 13 -0.094073 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.175799D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469880 2 C s 30 -0.280584 6 C s + 45 -0.195158 10 C s 6 -0.188339 1 C s + 27 -0.178403 6 C px 3 0.144644 1 C px + 43 -0.141072 10 C py 11 0.138414 2 C s + 10 -0.134609 2 C s 36 -0.125858 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.525740D-01 + MO Center= 4.8D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.229631 6 C py 3 -0.166194 1 C px + 34 -0.161009 7 H s 32 0.146320 6 C py + 13 0.143152 2 C py 12 0.133556 2 C px + 36 0.134123 8 H s 35 -0.128413 7 H s + 42 0.128215 10 C px 27 0.119071 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.428024D-01 + MO Center= 1.8D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196054 1 C py 27 0.196864 6 C px + 42 -0.182101 10 C px 12 -0.174171 2 C px + 23 -0.152215 5 H s 51 -0.149291 12 H s + 8 0.140456 1 C py 30 0.136873 6 C s + 46 -0.134270 10 C px 43 -0.128118 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.311302D-01 + MO Center= -5.1D-01, 2.5D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.219754 10 C pz 5 0.192872 1 C pz + 48 0.161587 10 C pz 38 -0.153210 9 H s + 9 0.142458 1 C pz 39 -0.140832 9 H s + 43 0.133293 10 C py 49 0.132507 11 H s + 14 0.131701 2 C pz 4 0.130316 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.836354D-01 + MO Center= -7.9D-01, 1.4D-01, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.256928 1 C pz 44 -0.212625 10 C pz + 9 0.206750 1 C pz 19 -0.178186 3 H s + 48 -0.171343 10 C pz 20 -0.165723 3 H s + 38 0.155329 9 H s 21 0.154474 4 H s + 49 -0.152880 11 H s 43 -0.147293 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.697328D-01 + MO Center= -2.4D-01, -4.8D-01, 2.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.205892 1 C py 23 -0.194563 5 H s + 24 -0.183774 5 H s 42 0.174094 10 C px + 27 -0.172079 6 C px 8 0.166662 1 C py + 5 -0.149729 1 C pz 3 -0.147853 1 C px + 36 -0.139955 8 H s 37 -0.136187 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.628412D-01 + MO Center= 1.8D-01, 3.8D-01, -2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.246779 10 C px 12 0.235419 2 C px + 46 -0.207214 10 C px 3 -0.185708 1 C px + 27 -0.175130 6 C px 51 -0.161880 12 H s + 52 -0.157678 12 H s 16 0.148094 2 C px + 7 -0.142780 1 C px 50 0.131385 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.338141D-01 + MO Center= 2.6D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.246179 2 C py 43 -0.224634 10 C py + 3 -0.185049 1 C px 47 -0.173562 10 C py + 17 0.170406 2 C py 4 -0.160219 1 C py + 35 0.157527 7 H s 44 0.149065 10 C pz + 28 -0.146373 6 C py 7 -0.141877 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.415172D-01 + MO Center= 5.9D-01, -3.6D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328444 6 C pz 29 0.302691 6 C pz + 18 0.273764 2 C pz 14 0.266993 2 C pz + 32 0.183534 6 C py 28 0.171309 6 C py + 13 0.145806 2 C py 17 0.144776 2 C py + 39 0.132260 9 H s 20 0.126785 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.596893D-02 + MO Center= 5.1D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.549953 6 C pz 18 0.525253 2 C pz + 14 0.321885 2 C pz 20 0.315586 3 H s + 32 -0.315666 6 C py 17 0.301960 2 C py + 29 -0.292674 6 C pz 39 0.286875 9 H s + 22 -0.233197 4 H s 50 -0.222278 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.165931D-01 + MO Center= -2.2D-01, 4.3D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.226212 1 C s 45 1.200839 10 C s + 52 -0.661557 12 H s 24 -0.656244 5 H s + 30 0.652263 6 C s 22 -0.647773 4 H s + 39 -0.623094 9 H s 50 -0.624128 11 H s + 20 -0.614213 3 H s 37 -0.534778 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.547941D-01 + MO Center= -1.3D-01, 1.2D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.823003 12 H s 46 -0.787134 10 C px + 24 0.750048 5 H s 22 -0.646513 4 H s + 39 -0.645925 9 H s 50 -0.644687 11 H s + 20 -0.569421 3 H s 37 0.539129 8 H s + 8 0.502296 1 C py 30 -0.448142 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.664140D-01 + MO Center= 5.5D-01, -4.9D-01, 3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.988947 7 H s 37 -0.936631 8 H s + 32 0.670283 6 C py 24 0.651895 5 H s + 8 0.573718 1 C py 52 -0.487244 12 H s + 45 -0.436406 10 C s 6 0.433362 1 C s + 46 0.406082 10 C px 31 0.402574 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.813079D-01 + MO Center= -6.8D-01, 1.1D-01, -3.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.711295 1 C s 45 -1.567673 10 C s + 39 0.835746 9 H s 24 -0.797827 5 H s + 20 -0.793175 3 H s 22 -0.779447 4 H s + 52 0.706804 12 H s 50 0.695761 11 H s + 7 -0.284166 1 C px 48 0.257565 10 C pz + + Vector 22 Occ=0.000000D+00 E= 1.908831D-01 + MO Center= 6.2D-02, -7.5D-02, -1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.126819 6 C s 39 0.846299 9 H s + 50 -0.706762 11 H s 35 -0.690762 7 H s + 37 -0.684398 8 H s 20 0.667227 3 H s + 48 0.619213 10 C pz 22 -0.596951 4 H s + 45 -0.522521 10 C s 8 0.502018 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.971468D-01 + MO Center= 2.2D-01, -2.2D-01, 2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.418301 6 C s 35 -0.883519 7 H s + 37 -0.762126 8 H s 45 -0.750898 10 C s + 22 0.681466 4 H s 9 -0.674743 1 C pz + 50 0.636146 11 H s 20 -0.628999 3 H s + 52 0.611445 12 H s 6 -0.539470 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.028331D-01 + MO Center= -9.1D-01, 3.1D-01, -4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.021087 3 H s 50 1.001463 11 H s + 22 -0.940363 4 H s 39 -0.936169 9 H s + 9 0.813704 1 C pz 48 -0.765063 10 C pz + 47 -0.492217 10 C py 8 0.416069 1 C py + 45 -0.233577 10 C s 7 -0.231948 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.349337D-01 + MO Center= 2.8D-01, -1.3D-01, 1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.057400 12 H s 24 1.025647 5 H s + 46 0.848298 10 C px 35 -0.779336 7 H s + 37 0.744441 8 H s 8 0.630209 1 C py + 22 -0.538608 4 H s 50 0.524545 11 H s + 45 0.520200 10 C s 32 -0.491982 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.520302D-01 + MO Center= -2.4D-01, -1.4D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.844958 2 C s 6 -1.091240 1 C s + 45 -1.089071 10 C s 7 -0.970067 1 C px + 47 0.955905 10 C py 30 -0.725230 6 C s + 16 -0.600647 2 C px 8 -0.544804 1 C py + 48 -0.419284 10 C pz 18 -0.347157 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.444394D-01 + MO Center= 2.9D-01, -1.6D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.786647 2 C py 16 1.310734 2 C px + 7 1.276372 1 C px 32 -1.193457 6 C py + 45 -1.167182 10 C s 37 1.142301 8 H s + 6 1.111002 1 C s 47 1.115811 10 C py + 35 -1.095385 7 H s 18 -0.771285 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.326450D-01 + MO Center= 1.1D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.896753 6 C s 16 -2.562727 2 C px + 31 -2.397151 6 C px 15 -2.309706 2 C s + 17 1.224281 2 C py 18 -1.187788 2 C pz + 32 1.137261 6 C py 33 -1.041734 6 C pz + 8 -0.837727 1 C py 46 0.811528 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.530212D-01 + MO Center= -3.8D-01, 8.0D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.600160 10 C px 8 0.568290 1 C py + 42 0.460010 10 C px 4 -0.453404 1 C py + 23 0.365610 5 H s 9 -0.361971 1 C pz + 51 0.354332 12 H s 47 -0.320076 10 C py + 27 -0.311012 6 C px 15 -0.276235 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.935282D-01 + MO Center= -4.0D-01, -5.6D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.100233 1 C px 3 -0.714099 1 C px + 16 0.622233 2 C px 32 -0.581358 6 C py + 46 -0.458619 10 C px 31 -0.425428 6 C px + 6 0.354403 1 C s 48 -0.344383 10 C pz + 27 0.313650 6 C px 47 0.292010 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.038285D-01 + MO Center= 4.0D-01, -9.7D-02, 5.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.739578 10 C py 29 -0.602548 6 C pz + 9 0.541920 1 C pz 33 0.538490 6 C pz + 43 -0.426890 10 C py 14 -0.409873 2 C pz + 17 0.322077 2 C py 16 -0.290149 2 C px + 49 -0.276954 11 H s 5 -0.268836 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.139470D-01 + MO Center= 2.2D-01, 3.1D-01, -8.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.768854 10 C py 16 0.712250 2 C px + 48 0.676443 10 C pz 15 -0.611162 2 C s + 8 0.584910 1 C py 43 0.534188 10 C py + 44 -0.478679 10 C pz 7 0.459378 1 C px + 18 0.448959 2 C pz 30 -0.444142 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.713792D-01 + MO Center= -3.5D-01, 1.0D-01, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.905429 10 C pz 9 -0.817508 1 C pz + 8 -0.561537 1 C py 44 -0.560841 10 C pz + 47 0.550546 10 C py 5 0.493546 1 C pz + 19 -0.341646 3 H s 4 0.322956 1 C py + 21 0.318870 4 H s 38 0.315816 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.153119D-01 + MO Center= 6.8D-01, -2.9D-01, 3.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.786989 6 C pz 29 -0.677086 6 C pz + 32 0.502878 6 C py 17 -0.468289 2 C py + 28 -0.438499 6 C py 14 0.384306 2 C pz + 48 -0.350980 10 C pz 18 -0.334064 2 C pz + 16 0.313103 2 C px 13 0.289109 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.420752D-01 + MO Center= 2.4D-01, -1.4D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.841526 2 C py 16 0.759267 2 C px + 47 0.694432 10 C py 13 -0.626402 2 C py + 8 0.549615 1 C py 48 -0.479944 10 C pz + 7 0.461511 1 C px 34 0.454194 7 H s + 30 -0.382889 6 C s 51 -0.374616 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.484895D-01 + MO Center= 1.0D+00, -5.5D-01, 5.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.658365 8 H s 7 0.617924 1 C px + 30 0.565462 6 C s 12 -0.539687 2 C px + 31 0.501475 6 C px 34 -0.489179 7 H s + 27 -0.447662 6 C px 17 0.428081 2 C py + 46 0.397696 10 C px 33 0.301820 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.918271D-01 + MO Center= -1.1D-01, -1.5D-01, 8.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.402484 2 C px 18 1.380065 2 C pz + 30 -1.235325 6 C s 9 -0.980491 1 C pz + 46 -0.909621 10 C px 45 0.779653 10 C s + 6 0.675143 1 C s 17 -0.631649 2 C py + 24 0.524375 5 H s 52 0.525363 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.295953D-01 + MO Center= -1.9D-01, -4.1D-02, -7.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.088623 1 C py 48 1.066138 10 C pz + 17 -0.996783 2 C py 9 0.918195 1 C pz + 16 0.921432 2 C px 18 -0.761290 2 C pz + 47 0.716687 10 C py 22 -0.679685 4 H s + 46 -0.668595 10 C px 50 -0.651738 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.660598D-01 + MO Center= -6.2D-01, 1.5D-01, -3.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.990806 2 C px 30 -0.790853 6 C s + 46 -0.551022 10 C px 18 0.539771 2 C pz + 19 0.513678 3 H s 38 0.513995 9 H s + 21 0.480713 4 H s 49 0.463041 11 H s + 20 -0.455093 3 H s 8 0.431015 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.910918D-01 + MO Center= 9.3D-02, -2.3D-02, -3.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.369159 10 C px 17 -1.042742 2 C py + 8 0.837768 1 C py 52 -0.839143 12 H s + 16 -0.810221 2 C px 9 -0.773004 1 C pz + 24 0.754427 5 H s 6 -0.714559 1 C s + 37 -0.690107 8 H s 7 -0.671429 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.038499D+00 + MO Center= -7.3D-01, 1.0D-01, -3.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.746896 3 H s 18 0.740960 2 C pz + 19 -0.623292 3 H s 39 0.580752 9 H s + 22 -0.565742 4 H s 50 -0.560583 11 H s + 21 0.550913 4 H s 49 0.525464 11 H s + 38 -0.522363 9 H s 14 -0.399020 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052383D+00 + MO Center= 8.9D-01, -5.3D-01, 5.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.468604 6 C py 35 1.313628 7 H s + 37 -1.301847 8 H s 31 0.948003 6 C px + 28 -0.724626 6 C py 46 -0.727922 10 C px + 33 -0.608450 6 C pz 22 0.602773 4 H s + 8 -0.532526 1 C py 52 0.479637 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.075199D+00 + MO Center= -8.5D-01, 4.0D-01, -6.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.064674 9 H s 20 -0.960333 3 H s + 50 -0.901389 11 H s 22 0.854992 4 H s + 38 -0.673961 9 H s 19 0.564693 3 H s + 49 0.566032 11 H s 9 -0.561350 1 C pz + 48 0.551050 10 C pz 21 -0.517502 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.089425D+00 + MO Center= -2.8D-01, -4.5D-01, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.899100 5 H s 24 -0.725280 5 H s + 51 -0.647372 12 H s 17 -0.598021 2 C py + 32 -0.536688 6 C py 46 0.491288 10 C px + 7 -0.470305 1 C px 31 -0.451934 6 C px + 52 0.417611 12 H s 16 -0.413728 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110802D+00 + MO Center= 4.3D-01, 5.5D-02, 2.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936823 12 H s 24 0.905082 5 H s + 51 -0.846138 12 H s 23 -0.643023 5 H s + 35 -0.615116 7 H s 37 -0.608483 8 H s + 31 0.571307 6 C px 30 0.448428 6 C s + 6 -0.438358 1 C s 32 -0.381451 6 C py + + Vector 46 Occ=0.000000D+00 E= 1.142468D+00 + MO Center= -5.9D-01, 4.1D-01, -4.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.895511 12 H s 47 0.861590 10 C py + 8 0.768359 1 C py 24 0.719895 5 H s + 46 0.683047 10 C px 6 -0.588514 1 C s + 50 -0.538327 11 H s 45 0.532160 10 C s + 49 0.517804 11 H s 38 0.508384 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.161972D+00 + MO Center= 2.1D-01, -2.6D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739788 2 C px 30 -1.669793 6 C s + 31 1.458790 6 C px 17 -1.382831 2 C py + 18 1.301145 2 C pz 35 -0.754628 7 H s + 45 0.743050 10 C s 37 -0.719620 8 H s + 15 0.698368 2 C s 12 -0.667706 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.423403D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.289521 6 C s 26 -1.247666 6 C s + 11 -0.935639 2 C s 15 0.887691 2 C s + 16 -0.820144 2 C px 37 -0.619760 8 H s + 35 -0.593944 7 H s 45 0.549740 10 C s + 2 -0.544941 1 C s 41 -0.542178 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.520753D+00 + MO Center= 6.6D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.066772 2 C py 32 -2.265601 6 C py + 16 2.216337 2 C px 45 -1.501161 10 C s + 31 -1.462075 6 C px 18 -1.328087 2 C pz + 6 1.279542 1 C s 33 1.021831 6 C pz + 7 0.837047 1 C px 35 -0.807843 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745968D+00 + MO Center= 4.4D-01, -2.5D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.701400 6 C s 6 -2.088552 1 C s + 16 -1.818263 2 C px 45 -1.796027 10 C s + 15 -1.697217 2 C s 26 -1.304727 6 C s + 41 0.966127 10 C s 2 0.956114 1 C s + 31 -0.875919 6 C px 11 0.679166 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911431D+00 + MO Center= 8.3D-02, -6.9D-02, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.045703 2 C s 45 -2.765394 10 C s + 6 -2.477495 1 C s 30 -2.310615 6 C s + 11 -1.643777 2 C s 41 0.985095 10 C s + 2 0.876048 1 C s 31 0.644646 6 C px + 7 -0.593467 1 C px 47 0.520209 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.039567D+00 + MO Center= -5.4D-01, 1.3D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.106976 1 C s 45 -3.944502 10 C s + 17 2.217936 2 C py 16 1.627073 2 C px + 2 -1.518780 1 C s 41 1.468070 10 C s + 18 -0.929539 2 C pz 32 -0.865298 6 C py + 7 0.771827 1 C px 47 0.762907 10 C py + + + center of mass + -------------- + x = 0.16151644 y = -0.23330912 z = 0.10467427 + + moments of inertia (a.u.) + ------------------ + 212.293514380134 -23.266173759414 -23.567846631202 + -23.266173759414 250.507872639307 76.260397864471 + -23.567846631202 76.260397864471 341.485224685969 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160096 -2.072908 -2.072908 3.985720 + 1 0 1 0 0.051251 3.519784 3.519784 -6.988318 + 1 0 0 1 -0.105336 -1.351546 -1.351546 2.597756 + + 2 2 0 0 -19.120575 -71.401832 -71.401832 123.683088 + 2 1 1 0 0.341046 -7.187134 -7.187134 14.715314 + 2 1 0 1 0.126175 -7.152012 -7.152012 14.430199 + 2 0 2 0 -19.476165 -60.508170 -60.508170 101.540175 + 2 0 1 1 -0.661183 23.956575 23.956575 -48.574333 + 2 0 0 2 -20.499670 -31.447419 -31.447419 42.395168 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.258580 -1.557241 0.356260 0.002656 0.001751 -0.001749 + 2 C 0.313553 -0.294365 0.245392 0.000593 0.000246 0.002424 + 3 H -2.937107 -2.041155 -1.564859 -0.003292 -0.001777 -0.004932 + 4 H -3.675353 -0.269691 1.191640 -0.003322 0.003426 0.000884 + 5 H -2.175897 -3.300931 1.478988 0.001664 -0.002293 0.001202 + 6 C 2.420992 -1.303425 1.181831 0.002281 0.000869 -0.001939 + 7 H 2.383522 -3.091017 2.183456 -0.003000 0.000613 -0.000401 + 8 H 4.219377 -0.340281 0.943579 -0.000448 0.002713 -0.002861 + 9 H -0.136245 1.627939 -3.204460 -0.000373 -0.009522 -0.003463 + 10 C 0.370344 2.140944 -1.237506 0.003106 0.000720 0.005887 + 11 H -1.023477 3.501181 -0.489280 -0.002542 0.002479 0.004163 + 12 H 2.253043 3.010164 -1.217170 0.002677 0.000775 0.000784 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 5 energy= -156.371708 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 83.8 + Time prior to 1st pass: 83.8 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3719947163 -2.76D+02 4.49D-04 5.53D-04 83.9 + d= 0,ls=0.0,diis 2 -156.3720672850 -7.26D-05 2.93D-04 1.03D-04 83.9 + d= 0,ls=0.0,diis 3 -156.3720667896 4.95D-07 1.65D-04 1.05D-04 83.9 + d= 0,ls=0.0,diis 4 -156.3720802868 -1.35D-05 3.26D-05 5.20D-06 84.0 + d= 0,ls=0.0,diis 5 -156.3720809895 -7.03D-07 3.67D-06 1.81D-08 84.0 + + + Total DFT energy = -156.372080989470 + One electron energy = -444.756276696507 + Coulomb energy = 193.638410737247 + Exchange-Corr. energy = -24.578409113998 + Nuclear repulsion energy = 119.324194083788 + + Numeric. integr. density = 32.000018665956 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012879D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985278 2 C s 11 0.110032 2 C s + 15 -0.095487 2 C s 30 0.033342 6 C s + 1 -0.027460 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011590D+01 + MO Center= -1.2D+00, -8.0D-01, 1.7D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978348 1 C s 40 -0.123386 10 C s + 2 0.111818 1 C s 6 -0.094211 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011377D+01 + MO Center= 1.7D-01, 1.1D+00, -6.5D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.978243 10 C s 1 0.122017 1 C s + 41 0.111343 10 C s 45 -0.092365 10 C s + 10 0.026134 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010120D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985168 6 C s 26 0.106544 6 C s + 30 -0.081581 6 C s 15 0.025803 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.041379D-01 + MO Center= 1.3D-01, -1.2D-01, 6.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331903 2 C s 45 0.241581 10 C s + 6 0.232460 1 C s 30 0.200365 6 C s + 11 0.172193 2 C s 10 -0.162615 2 C s + 26 0.113875 6 C s 25 -0.103249 6 C s + 40 -0.101018 10 C s 41 0.100264 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.886472D-01 + MO Center= -5.4D-01, -3.8D-02, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497945 1 C s 45 -0.422033 10 C s + 1 -0.162944 1 C s 2 0.154147 1 C s + 40 0.137623 10 C s 41 -0.129489 10 C s + 13 -0.102872 2 C py 23 0.098773 5 H s + 12 -0.095877 2 C px 19 0.091237 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782290D-01 + MO Center= 4.7D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415440 6 C s 45 -0.344722 10 C s + 6 -0.233668 1 C s 26 0.171841 6 C s + 25 -0.163211 6 C s 12 0.154219 2 C px + 40 0.112313 10 C s 41 -0.107547 10 C s + 34 0.096270 7 H s 36 0.092647 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.177540D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469304 2 C s 30 -0.280784 6 C s + 45 -0.194454 10 C s 6 -0.188163 1 C s + 27 -0.178207 6 C px 3 0.144042 1 C px + 43 -0.140806 10 C py 11 0.138523 2 C s + 10 -0.134630 2 C s 36 -0.126090 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.526151D-01 + MO Center= 4.8D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.228381 6 C py 3 -0.166757 1 C px + 34 -0.159894 7 H s 32 0.145730 6 C py + 13 0.144849 2 C py 36 0.134815 8 H s + 12 0.131922 2 C px 35 -0.127593 7 H s + 42 0.128054 10 C px 27 0.121567 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.427065D-01 + MO Center= 1.8D-01, -1.6D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196246 1 C py 27 0.196039 6 C px + 42 -0.183400 10 C px 12 -0.175780 2 C px + 23 -0.152015 5 H s 51 -0.149504 12 H s + 8 0.140637 1 C py 30 0.135859 6 C s + 46 -0.135246 10 C px 43 -0.126418 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.305546D-01 + MO Center= -5.2D-01, 2.4D-01, -3.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.218367 10 C pz 5 0.196962 1 C pz + 48 0.160880 10 C pz 38 -0.149964 9 H s + 9 0.145615 1 C pz 39 -0.138340 9 H s + 14 0.132949 2 C pz 49 0.133531 11 H s + 21 0.131700 4 H s 43 0.132149 10 C py + + Vector 12 Occ=2.000000D+00 E=-3.833106D-01 + MO Center= -7.8D-01, 1.7D-01, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.253090 1 C pz 44 -0.217084 10 C pz + 9 0.203746 1 C pz 19 -0.175019 3 H s + 48 -0.175049 10 C pz 20 -0.162562 3 H s + 21 0.156083 4 H s 38 0.155733 9 H s + 49 -0.155194 11 H s 43 -0.145903 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.695728D-01 + MO Center= -2.1D-01, -4.5D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.205397 1 C py 23 -0.193725 5 H s + 24 -0.183270 5 H s 42 0.183331 10 C px + 8 0.165838 1 C py 27 -0.163963 6 C px + 5 -0.150148 1 C pz 46 0.141049 10 C px + 3 -0.140182 1 C px 36 -0.137873 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.632318D-01 + MO Center= 1.5D-01, 3.3D-01, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.239237 10 C px 12 0.236301 2 C px + 46 -0.201378 10 C px 3 -0.189392 1 C px + 27 -0.180155 6 C px 51 -0.155367 12 H s + 52 -0.150791 12 H s 16 0.148882 2 C px + 7 -0.145745 1 C px 50 0.127477 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.339594D-01 + MO Center= 2.6D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.244064 2 C py 43 -0.225799 10 C py + 3 -0.187639 1 C px 47 -0.174703 10 C py + 17 0.168986 2 C py 4 -0.159237 1 C py + 35 0.156525 7 H s 28 -0.145433 6 C py + 7 -0.143774 1 C px 44 0.144103 10 C pz + + Vector 16 Occ=2.000000D+00 E=-2.416359D-01 + MO Center= 5.9D-01, -3.6D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.326939 6 C pz 29 0.301401 6 C pz + 18 0.271728 2 C pz 14 0.266067 2 C pz + 32 0.184995 6 C py 28 0.172316 6 C py + 13 0.147456 2 C py 17 0.146939 2 C py + 39 0.131431 9 H s 20 0.126410 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.592465D-02 + MO Center= 5.2D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.548442 6 C pz 18 0.524654 2 C pz + 14 0.321010 2 C pz 32 -0.317217 6 C py + 20 0.306161 3 H s 17 0.303087 2 C py + 29 -0.292532 6 C pz 39 0.281504 9 H s + 22 -0.240501 4 H s 50 -0.230978 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.166666D-01 + MO Center= -2.1D-01, 3.8D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.224709 1 C s 45 1.203109 10 C s + 52 -0.665425 12 H s 24 -0.660977 5 H s + 30 0.653838 6 C s 22 -0.641851 4 H s + 39 -0.622286 9 H s 50 -0.621566 11 H s + 20 -0.614685 3 H s 37 -0.532623 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.548591D-01 + MO Center= -1.6D-01, 1.0D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.815610 12 H s 46 -0.786707 10 C px + 24 0.752823 5 H s 22 -0.648444 4 H s + 39 -0.647006 9 H s 50 -0.640422 11 H s + 20 -0.588169 3 H s 37 0.524922 8 H s + 8 0.508782 1 C py 30 -0.442179 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.661510D-01 + MO Center= 5.6D-01, -4.7D-01, 3.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.978106 7 H s 37 -0.944593 8 H s + 32 0.665281 6 C py 24 0.635159 5 H s + 8 0.564330 1 C py 52 -0.494670 12 H s + 45 -0.450184 10 C s 6 0.444998 1 C s + 31 0.411550 6 C px 46 0.413110 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.811692D-01 + MO Center= -6.7D-01, 1.2D-01, -3.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.700135 1 C s 45 -1.573668 10 C s + 39 0.827802 9 H s 24 -0.801938 5 H s + 20 -0.783215 3 H s 22 -0.775908 4 H s + 52 0.716833 12 H s 50 0.702805 11 H s + 7 -0.286097 1 C px 47 -0.249963 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.916924D-01 + MO Center= 6.6D-02, -7.5D-02, -1.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.141885 6 C s 39 0.840368 9 H s + 50 -0.710848 11 H s 35 -0.700420 7 H s + 37 -0.681929 8 H s 20 0.666877 3 H s + 48 0.626022 10 C pz 22 -0.589294 4 H s + 45 -0.516539 10 C s 6 -0.499182 1 C s + + Vector 23 Occ=0.000000D+00 E= 1.965861D-01 + MO Center= 2.4D-01, -1.9D-01, 2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.415159 6 C s 35 -0.878641 7 H s + 37 -0.769434 8 H s 45 -0.739055 10 C s + 22 0.665727 4 H s 9 -0.657939 1 C pz + 50 0.659015 11 H s 52 0.606763 12 H s + 20 -0.601238 3 H s 6 -0.548263 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.023575D-01 + MO Center= -9.4D-01, 2.9D-01, -4.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.030650 3 H s 50 0.983576 11 H s + 22 -0.966719 4 H s 39 -0.922914 9 H s + 9 0.825120 1 C pz 48 -0.755556 10 C pz + 47 -0.476184 10 C py 8 0.435707 1 C py + 7 -0.225501 1 C px 5 0.219633 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.349780D-01 + MO Center= 2.9D-01, -1.4D-01, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.060019 12 H s 24 1.026043 5 H s + 46 0.854045 10 C px 35 -0.775220 7 H s + 37 0.751751 8 H s 8 0.617905 1 C py + 22 -0.523601 4 H s 50 0.515304 11 H s + 32 -0.494615 6 C py 45 0.493943 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.514433D-01 + MO Center= -2.4D-01, -5.5D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.844502 2 C s 45 -1.096041 10 C s + 6 -1.084267 1 C s 7 -0.957573 1 C px + 47 0.954902 10 C py 30 -0.722488 6 C s + 16 -0.598973 2 C px 8 -0.555940 1 C py + 48 -0.433417 10 C pz 18 -0.336718 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.444336D-01 + MO Center= 2.8D-01, -1.7D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.791154 2 C py 16 1.303361 2 C px + 7 1.280611 1 C px 32 -1.187427 6 C py + 45 -1.162530 10 C s 37 1.137418 8 H s + 6 1.112958 1 C s 47 1.113819 10 C py + 35 -1.098109 7 H s 18 -0.774551 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331976D-01 + MO Center= 1.1D+00, -5.9D-01, 5.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.891339 6 C s 16 -2.555391 2 C px + 31 -2.392197 6 C px 15 -2.313090 2 C s + 17 1.217062 2 C py 18 -1.202494 2 C pz + 32 1.129062 6 C py 33 -1.068500 6 C pz + 8 -0.834477 1 C py 46 0.811307 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.529487D-01 + MO Center= -3.8D-01, 8.0D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.605521 10 C px 8 0.570907 1 C py + 42 0.461591 10 C px 4 -0.454926 1 C py + 23 0.365200 5 H s 9 -0.360735 1 C pz + 51 0.354947 12 H s 47 -0.313662 10 C py + 27 -0.307962 6 C px 15 -0.275472 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.940879D-01 + MO Center= -3.6D-01, -5.1D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.084314 1 C px 3 -0.700971 1 C px + 16 0.584298 2 C px 32 -0.586741 6 C py + 46 -0.455478 10 C px 31 -0.432806 6 C px + 48 -0.352986 10 C pz 47 0.348425 10 C py + 6 0.339026 1 C s 27 0.303242 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.037689D-01 + MO Center= 3.9D-01, -1.5D-01, 8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.682211 10 C py 29 -0.601639 6 C pz + 9 0.540222 1 C pz 33 0.531521 6 C pz + 14 -0.421700 2 C pz 43 -0.393503 10 C py + 17 0.285728 2 C py 16 -0.280097 2 C px + 5 -0.271482 1 C pz 49 -0.267642 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.129361D-01 + MO Center= 2.0D-01, 3.1D-01, -1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.797481 10 C py 16 0.742341 2 C px + 48 0.665787 10 C pz 15 -0.628809 2 C s + 8 0.586731 1 C py 43 0.547364 10 C py + 7 0.488833 1 C px 44 -0.469429 10 C pz + 18 0.459461 2 C pz 30 -0.460695 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.716588D-01 + MO Center= -3.5D-01, 9.3D-02, -1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.903701 10 C pz 9 0.831500 1 C pz + 8 0.554788 1 C py 44 0.555164 10 C pz + 47 -0.544815 10 C py 5 -0.499261 1 C pz + 19 0.338765 3 H s 4 -0.320049 1 C py + 21 -0.321167 4 H s 38 -0.312799 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.152958D-01 + MO Center= 7.0D-01, -3.1D-01, 3.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.802337 6 C pz 29 -0.688731 6 C pz + 32 0.498152 6 C py 17 -0.437209 2 C py + 28 -0.433137 6 C py 14 0.397183 2 C pz + 18 -0.380364 2 C pz 48 -0.321512 10 C pz + 13 0.287168 2 C py 38 -0.268623 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.422436D-01 + MO Center= 1.6D-01, -1.1D-01, 7.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.877809 2 C py 16 0.762023 2 C px + 47 0.716636 10 C py 13 -0.625811 2 C py + 8 0.553659 1 C py 7 0.512427 1 C px + 48 -0.478018 10 C pz 34 0.419111 7 H s + 51 -0.383945 12 H s 23 0.367549 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.480409D-01 + MO Center= 1.1D+00, -5.8D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.665934 8 H s 30 -0.592749 6 C s + 7 -0.585693 1 C px 31 -0.519916 6 C px + 34 0.521913 7 H s 12 0.516455 2 C px + 27 0.459849 6 C px 46 -0.399161 10 C px + 17 -0.374391 2 C py 33 -0.301580 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.937803D-01 + MO Center= -1.2D-01, -1.2D-01, 6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.497758 2 C px 18 1.311180 2 C pz + 30 -1.302078 6 C s 46 -0.970412 10 C px + 9 -0.934045 1 C pz 45 0.791336 10 C s + 6 0.699006 1 C s 17 -0.689368 2 C py + 24 0.550727 5 H s 52 0.548847 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.289842D-01 + MO Center= -1.8D-01, -4.3D-02, -7.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.099265 10 C pz 8 1.037064 1 C py + 9 0.988484 1 C pz 17 -0.953564 2 C py + 18 -0.856573 2 C pz 16 0.812325 2 C px + 47 0.725410 10 C py 22 -0.661935 4 H s + 50 -0.635145 11 H s 46 -0.601788 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.653484D-01 + MO Center= -6.1D-01, 1.7D-01, -3.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.994168 2 C px 30 -0.782939 6 C s + 46 -0.562502 10 C px 18 0.510997 2 C pz + 38 0.513549 9 H s 19 0.508275 3 H s + 21 0.482887 4 H s 49 0.468491 11 H s + 20 -0.435869 3 H s 8 0.421756 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.910642D-01 + MO Center= 7.7D-02, -4.4D-02, -2.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.358616 10 C px 17 -1.048710 2 C py + 8 0.858304 1 C py 52 -0.826675 12 H s + 16 -0.784072 2 C px 9 -0.763152 1 C pz + 24 0.763084 5 H s 6 -0.703647 1 C s + 37 -0.687599 8 H s 7 -0.679713 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.038677D+00 + MO Center= -7.4D-01, 1.3D-01, -3.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.739124 2 C pz 20 0.728176 3 H s + 19 -0.616833 3 H s 39 0.588371 9 H s + 22 -0.584622 4 H s 50 -0.573279 11 H s + 21 0.557626 4 H s 49 0.534109 11 H s + 38 -0.530772 9 H s 14 -0.401133 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052187D+00 + MO Center= 9.3D-01, -5.4D-01, 5.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.477374 6 C py 35 1.324751 7 H s + 37 -1.314640 8 H s 31 0.964981 6 C px + 28 -0.728923 6 C py 46 -0.717136 10 C px + 33 -0.619297 6 C pz 22 0.556731 4 H s + 8 -0.520787 1 C py 27 -0.483911 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.074372D+00 + MO Center= -9.0D-01, 4.1D-01, -6.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.044450 9 H s 20 0.961261 3 H s + 50 0.919855 11 H s 22 -0.879563 4 H s + 38 0.657290 9 H s 49 -0.575011 11 H s + 19 -0.569645 3 H s 9 0.566564 1 C pz + 48 -0.559547 10 C pz 21 0.533578 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.089181D+00 + MO Center= -2.5D-01, -4.1D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.888667 5 H s 24 -0.713524 5 H s + 51 -0.664494 12 H s 17 -0.605390 2 C py + 32 -0.536860 6 C py 46 0.484433 10 C px + 7 -0.468306 1 C px 31 -0.442056 6 C px + 52 0.442245 12 H s 16 -0.407817 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110027D+00 + MO Center= 4.4D-01, 4.0D-02, 3.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.954650 12 H s 24 0.902101 5 H s + 51 -0.844059 12 H s 23 -0.655261 5 H s + 35 -0.612009 7 H s 37 -0.614374 8 H s + 31 0.580772 6 C px 30 0.439240 6 C s + 6 -0.418251 1 C s 27 -0.380716 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.141696D+00 + MO Center= -6.3D-01, 3.8D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.877788 12 H s 47 -0.829146 10 C py + 8 -0.791764 1 C py 24 -0.738687 5 H s + 46 -0.686580 10 C px 6 0.583124 1 C s + 45 -0.546927 10 C s 50 0.522155 11 H s + 49 -0.513175 11 H s 38 -0.504674 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.162408D+00 + MO Center= 2.4D-01, -2.5D-01, 2.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.748420 2 C px 30 -1.675253 6 C s + 31 1.459444 6 C px 17 -1.377988 2 C py + 18 1.323192 2 C pz 35 -0.755182 7 H s + 37 -0.729175 8 H s 45 0.725395 10 C s + 15 0.705490 2 C s 12 -0.669511 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.422685D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283396 6 C s 26 -1.246050 6 C s + 11 -0.936704 2 C s 15 0.891456 2 C s + 16 -0.811717 2 C px 37 -0.618004 8 H s + 35 -0.596258 7 H s 2 -0.544295 1 C s + 41 -0.543048 10 C s 45 0.545390 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.521424D+00 + MO Center= 6.6D-01, -4.3D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.072457 2 C py 32 -2.256287 6 C py + 16 2.209849 2 C px 31 -1.474299 6 C px + 45 -1.477640 10 C s 18 -1.333586 2 C pz + 6 1.288380 1 C s 33 1.014950 6 C pz + 7 0.843652 1 C px 35 -0.798785 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745082D+00 + MO Center= 4.4D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.715097 6 C s 6 -2.059413 1 C s + 45 -1.812289 10 C s 16 -1.797115 2 C px + 15 -1.710983 2 C s 26 -1.308481 6 C s + 41 0.962646 10 C s 2 0.953281 1 C s + 31 -0.894155 6 C px 11 0.682831 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.912217D+00 + MO Center= 7.2D-02, -8.1D-02, 3.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.032722 2 C s 45 -2.732931 10 C s + 6 -2.523718 1 C s 30 -2.295593 6 C s + 11 -1.640720 2 C s 41 0.974899 10 C s + 2 0.894791 1 C s 31 0.642152 6 C px + 7 -0.600477 1 C px 47 0.510803 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.038889D+00 + MO Center= -5.3D-01, 1.4D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.085105 1 C s 45 -3.974831 10 C s + 17 2.234463 2 C py 16 1.622778 2 C px + 2 -1.509988 1 C s 41 1.474811 10 C s + 18 -0.946274 2 C pz 32 -0.875190 6 C py + 7 0.768789 1 C px 47 0.766233 10 C py + + + center of mass + -------------- + x = 0.16194676 y = -0.23425606 z = 0.09938004 + + moments of inertia (a.u.) + ------------------ + 213.118885430803 -23.377110676745 -23.825784062339 + -23.377110676745 250.675521638403 76.712508383828 + -23.825784062339 76.712508383828 341.443011889867 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160922 -2.074691 -2.074691 3.988459 + 1 0 1 0 0.055270 3.528975 3.528975 -7.002680 + 1 0 0 1 -0.099519 -1.279050 -1.279050 2.458582 + + 2 2 0 0 -19.120786 -71.297799 -71.297799 123.474813 + 2 1 1 0 0.341644 -7.218160 -7.218160 14.777965 + 2 1 0 1 0.144244 -7.225033 -7.225033 14.594311 + 2 0 2 0 -19.482585 -60.619121 -60.619121 101.755657 + 2 0 1 1 -0.681317 24.085312 24.085312 -48.851941 + 2 0 0 2 -20.482510 -31.601129 -31.601129 42.719749 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.255085 -1.561957 0.353486 0.002873 0.001750 -0.001620 + 2 C 0.317089 -0.299696 0.228344 0.000864 -0.000002 0.002194 + 3 H -2.951981 -2.031359 -1.564221 -0.003211 -0.001691 -0.004890 + 4 H -3.662257 -0.278412 1.212974 -0.003415 0.003460 0.001177 + 5 H -2.166441 -3.313574 1.465081 0.001496 -0.002564 0.001384 + 6 C 2.419498 -1.301431 1.185084 0.002230 0.000890 -0.001498 + 7 H 2.375547 -3.085668 2.193355 -0.002902 0.000437 -0.000389 + 8 H 4.220546 -0.340591 0.960303 -0.000388 0.002516 -0.002555 + 9 H -0.177945 1.667509 -3.214097 -0.001059 -0.008231 -0.004205 + 10 C 0.368396 2.142510 -1.247233 0.003338 0.000476 0.005759 + 11 H -1.006687 3.505267 -0.467774 -0.002805 0.002333 0.003819 + 12 H 2.258287 2.997591 -1.245121 0.002979 0.000626 0.000825 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 6 energy= -156.372081 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 84.3 + Time prior to 1st pass: 84.3 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3723940260 -2.76D+02 3.98D-04 4.51D-04 84.3 + d= 0,ls=0.0,diis 2 -156.3724555586 -6.15D-05 2.60D-04 7.90D-05 84.4 + d= 0,ls=0.0,diis 3 -156.3724540391 1.52D-06 1.49D-04 8.93D-05 84.4 + d= 0,ls=0.0,diis 4 -156.3724655559 -1.15D-05 2.82D-05 3.68D-06 84.4 + d= 0,ls=0.0,diis 5 -156.3724660549 -4.99D-07 3.49D-06 1.63D-08 84.5 + + + Total DFT energy = -156.372466054938 + One electron energy = -444.639252735167 + Coulomb energy = 193.579436493763 + Exchange-Corr. energy = -24.577799803491 + Nuclear repulsion energy = 119.265149989958 + + Numeric. integr. density = 32.000023856471 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012910D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985314 2 C s 11 0.110004 2 C s + 15 -0.095325 2 C s 30 0.033298 6 C s + 1 -0.026259 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011566D+01 + MO Center= -1.2D+00, -7.8D-01, 1.7D-01, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.974657 1 C s 40 -0.150149 10 C s + 2 0.111456 1 C s 6 -0.094050 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011391D+01 + MO Center= 1.6D-01, 1.1D+00, -6.5D-01, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.974498 10 C s 1 0.148820 1 C s + 41 0.110838 10 C s 45 -0.091787 10 C s + 10 0.026429 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010139D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985164 6 C s 26 0.106528 6 C s + 30 -0.081501 6 C s 15 0.025734 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.037196D-01 + MO Center= 1.3D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332011 2 C s 45 0.240905 10 C s + 6 0.233505 1 C s 30 0.200702 6 C s + 11 0.172222 2 C s 10 -0.162553 2 C s + 26 0.114058 6 C s 25 -0.103415 6 C s + 40 -0.100609 10 C s 41 0.099876 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.886472D-01 + MO Center= -5.2D-01, -6.8D-03, -1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.491255 1 C s 45 -0.430622 10 C s + 1 -0.160789 1 C s 2 0.152089 1 C s + 40 0.140524 10 C s 41 -0.132341 10 C s + 13 -0.104749 2 C py 23 0.097739 5 H s + 12 -0.091970 2 C px 19 0.089936 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782281D-01 + MO Center= 4.5D-01, -1.6D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416090 6 C s 45 -0.334859 10 C s + 6 -0.246313 1 C s 26 0.172071 6 C s + 25 -0.163386 6 C s 12 0.156016 2 C px + 40 0.109174 10 C s 41 -0.104633 10 C s + 34 0.096029 7 H s 36 0.093170 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.180905D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468522 2 C s 30 -0.281236 6 C s + 45 -0.193174 10 C s 6 -0.187817 1 C s + 27 -0.177987 6 C px 3 0.143051 1 C px + 43 -0.140560 10 C py 11 0.138638 2 C s + 10 -0.134657 2 C s 36 -0.126246 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.525295D-01 + MO Center= 4.8D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.226327 6 C py 3 -0.167817 1 C px + 34 -0.157809 7 H s 13 0.147513 2 C py + 32 0.144745 6 C py 36 0.136202 8 H s + 12 0.129215 2 C px 42 0.126862 10 C px + 27 0.125548 6 C px 35 -0.126137 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.426488D-01 + MO Center= 1.8D-01, -1.6D-01, 9.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196424 1 C py 27 0.194158 6 C px + 42 -0.185048 10 C px 12 -0.178498 2 C px + 23 -0.151931 5 H s 51 -0.149706 12 H s + 8 0.140775 1 C py 46 -0.136461 10 C px + 30 0.134120 6 C s 43 -0.124295 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.300851D-01 + MO Center= -5.4D-01, 2.3D-01, -3.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.217110 10 C pz 5 0.200916 1 C pz + 48 0.160186 10 C pz 9 0.148579 1 C pz + 38 -0.146789 9 H s 39 -0.135695 9 H s + 49 0.134592 11 H s 14 0.133844 2 C pz + 21 0.132936 4 H s 19 -0.130972 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.832098D-01 + MO Center= -7.8D-01, 1.9D-01, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.249230 1 C pz 44 -0.221887 10 C pz + 9 0.200580 1 C pz 48 -0.178842 10 C pz + 19 -0.171674 3 H s 20 -0.158979 3 H s + 21 0.157830 4 H s 38 0.156707 9 H s + 49 -0.156951 11 H s 22 0.144543 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.694097D-01 + MO Center= -1.7D-01, -4.0D-01, 1.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.204385 1 C py 42 0.195241 10 C px + 23 -0.191739 5 H s 24 -0.181597 5 H s + 8 0.164395 1 C py 27 -0.153726 6 C px + 46 0.151103 10 C px 5 -0.149190 1 C pz + 51 0.141545 12 H s 36 -0.135123 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.636285D-01 + MO Center= 1.2D-01, 2.7D-01, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.236324 2 C px 42 -0.229372 10 C px + 3 -0.193174 1 C px 46 -0.193629 10 C px + 27 -0.185858 6 C px 7 -0.148875 1 C px + 16 0.148983 2 C px 51 -0.146712 12 H s + 52 -0.141754 12 H s 39 0.123318 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.340513D-01 + MO Center= 2.6D-01, -2.0D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.241099 2 C py 43 -0.226183 10 C py + 3 -0.191216 1 C px 47 -0.175383 10 C py + 17 0.166968 2 C py 4 -0.157895 1 C py + 35 0.155283 7 H s 7 -0.146486 1 C px + 28 -0.144358 6 C py 37 -0.143311 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.417304D-01 + MO Center= 5.9D-01, -3.6D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325428 6 C pz 29 0.300127 6 C pz + 18 0.269698 2 C pz 14 0.265121 2 C pz + 32 0.186375 6 C py 28 0.173228 6 C py + 13 0.149381 2 C py 17 0.149341 2 C py + 39 0.130165 9 H s 20 0.126004 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.585389D-02 + MO Center= 5.2D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.547051 6 C pz 18 0.524152 2 C pz + 14 0.320161 2 C pz 32 -0.318473 6 C py + 17 0.304575 2 C py 20 0.295356 3 H s + 29 -0.292390 6 C pz 39 0.276018 9 H s + 22 -0.247102 4 H s 50 -0.239208 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.169914D-01 + MO Center= -2.1D-01, 3.1D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.224741 1 C s 45 1.207201 10 C s + 52 -0.670938 12 H s 24 -0.667107 5 H s + 30 0.655606 6 C s 22 -0.635817 4 H s + 39 -0.621012 9 H s 50 -0.619727 11 H s + 20 -0.615714 3 H s 37 -0.530934 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.551688D-01 + MO Center= -1.8D-01, 8.7D-02, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.808036 12 H s 46 -0.786695 10 C px + 24 0.755872 5 H s 22 -0.650609 4 H s + 39 -0.649016 9 H s 50 -0.640448 11 H s + 20 -0.606326 3 H s 8 0.515000 1 C py + 37 0.510389 8 H s 7 -0.432926 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.659200D-01 + MO Center= 5.7D-01, -4.5D-01, 3.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.970840 7 H s 37 -0.948874 8 H s + 32 0.660232 6 C py 24 0.613886 5 H s + 8 0.552012 1 C py 52 -0.500186 12 H s + 45 -0.466627 10 C s 6 0.461285 1 C s + 31 0.419055 6 C px 46 0.419337 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.812139D-01 + MO Center= -6.5D-01, 1.3D-01, -3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.687698 1 C s 45 -1.583383 10 C s + 39 0.813534 9 H s 24 -0.806997 5 H s + 20 -0.774428 3 H s 22 -0.771336 4 H s + 52 0.731269 12 H s 50 0.715277 11 H s + 7 -0.289407 1 C px 47 -0.264766 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.926127D-01 + MO Center= 1.4D-01, -1.2D-01, -1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.213020 6 C s 39 0.813860 9 H s + 35 -0.740093 7 H s 37 -0.715685 8 H s + 50 -0.677434 11 H s 20 0.651525 3 H s + 48 0.604479 10 C pz 22 -0.565407 4 H s + 45 -0.548749 10 C s 6 -0.527310 1 C s + + Vector 23 Occ=0.000000D+00 E= 1.961343D-01 + MO Center= 1.8D-01, -1.3D-01, 2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.363998 6 C s 35 -0.842271 7 H s + 37 -0.750438 8 H s 45 -0.697201 10 C s + 50 0.700207 11 H s 22 0.682196 4 H s + 9 -0.665954 1 C pz 20 -0.607073 3 H s + 48 -0.577661 10 C pz 52 0.578376 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.021712D-01 + MO Center= -9.6D-01, 2.8D-01, -4.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.031869 3 H s 22 -0.982844 4 H s + 50 0.973645 11 H s 39 -0.924299 9 H s + 9 0.828229 1 C pz 48 -0.755533 10 C pz + 47 -0.467111 10 C py 8 0.450772 1 C py + 5 0.219894 1 C pz 7 -0.215481 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.349892D-01 + MO Center= 2.8D-01, -1.5D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.060327 12 H s 24 1.028746 5 H s + 46 0.859282 10 C px 35 -0.769719 7 H s + 37 0.755638 8 H s 8 0.606980 1 C py + 22 -0.511855 4 H s 50 0.505839 11 H s + 32 -0.495458 6 C py 7 -0.487480 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.506659D-01 + MO Center= -2.4D-01, 2.0D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.841773 2 C s 45 -1.098156 10 C s + 6 -1.080146 1 C s 47 0.952253 10 C py + 7 -0.943385 1 C px 30 -0.717844 6 C s + 16 -0.597478 2 C px 8 -0.567658 1 C py + 48 -0.449998 10 C pz 18 -0.325719 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.443669D-01 + MO Center= 2.8D-01, -1.7D-01, 1.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.795415 2 C py 16 1.292434 2 C px + 7 1.284003 1 C px 32 -1.179366 6 C py + 45 -1.154697 10 C s 37 1.131385 8 H s + 6 1.113862 1 C s 47 1.111193 10 C py + 35 -1.100859 7 H s 18 -0.779149 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.337852D-01 + MO Center= 1.1D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.883517 6 C s 16 -2.547777 2 C px + 31 -2.386752 6 C px 15 -2.318240 2 C s + 18 -1.216912 2 C pz 17 1.209225 2 C py + 32 1.123044 6 C py 33 -1.096450 6 C pz + 8 -0.831541 1 C py 46 0.809946 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.525143D-01 + MO Center= -3.8D-01, 8.1D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611766 10 C px 8 0.574032 1 C py + 42 0.463886 10 C px 4 -0.456204 1 C py + 23 0.364520 5 H s 9 -0.359889 1 C pz + 51 0.355760 12 H s 27 -0.304232 6 C px + 47 -0.304309 10 C py 5 0.273457 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.944051D-01 + MO Center= -3.0D-01, -4.3D-01, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.055261 1 C px 3 -0.678581 1 C px + 32 -0.592991 6 C py 16 0.530281 2 C px + 46 -0.447675 10 C px 31 -0.438093 6 C px + 47 0.419455 10 C py 48 -0.368817 10 C pz + 6 0.316850 1 C s 34 -0.294681 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.036247D-01 + MO Center= 3.8D-01, -2.1D-01, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.607614 10 C py 29 0.595812 6 C pz + 9 -0.536658 1 C pz 33 -0.521168 6 C pz + 14 0.434889 2 C pz 43 0.348193 10 C py + 48 -0.278902 10 C pz 13 0.275499 2 C py + 5 0.273154 1 C pz 16 0.259032 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.118009D-01 + MO Center= 1.5D-01, 2.9D-01, -1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.825140 10 C py 16 0.782082 2 C px + 15 -0.654044 2 C s 48 0.645339 10 C pz + 8 0.590994 1 C py 43 0.558298 10 C py + 7 0.538455 1 C px 30 -0.479853 6 C s + 18 0.469118 2 C pz 44 -0.453172 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.716012D-01 + MO Center= -3.5D-01, 8.7D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.901361 10 C pz 9 0.846062 1 C pz + 8 0.547732 1 C py 44 0.547899 10 C pz + 47 -0.539248 10 C py 5 -0.504923 1 C pz + 19 0.334885 3 H s 21 -0.322523 4 H s + 4 -0.317019 1 C py 38 -0.312285 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.149465D-01 + MO Center= 7.1D-01, -3.4D-01, 3.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.815165 6 C pz 29 -0.700158 6 C pz + 32 0.494794 6 C py 28 -0.429486 6 C py + 18 -0.422629 2 C pz 14 0.407675 2 C pz + 17 -0.400960 2 C py 48 -0.288557 10 C pz + 13 0.280923 2 C py 38 -0.265551 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.422588D-01 + MO Center= 8.6D-02, -9.0D-02, 3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.925175 2 C py 16 0.755772 2 C px + 47 0.740452 10 C py 13 -0.625492 2 C py + 7 0.575237 1 C px 8 0.548955 1 C py + 48 -0.472126 10 C pz 51 -0.392671 12 H s + 23 0.381246 5 H s 34 0.372245 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.477398D-01 + MO Center= 1.2D+00, -6.3D-01, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.670387 8 H s 30 -0.607835 6 C s + 34 0.559384 7 H s 31 -0.546925 6 C px + 7 -0.536514 1 C px 12 0.486293 2 C px + 27 0.470476 6 C px 46 -0.390479 10 C px + 33 -0.302244 6 C pz 17 -0.293350 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.957035D-01 + MO Center= -1.2D-01, -9.8D-02, 3.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.588703 2 C px 30 -1.360503 6 C s + 18 1.226286 2 C pz 46 -1.029086 10 C px + 9 -0.872956 1 C pz 45 0.798505 10 C s + 17 -0.741050 2 C py 6 0.723401 1 C s + 8 0.624047 1 C py 24 0.573180 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.287334D-01 + MO Center= -1.7D-01, -4.2D-02, -7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.134595 10 C pz 9 1.060378 1 C pz + 8 0.974471 1 C py 18 -0.957118 2 C pz + 17 -0.900671 2 C py 47 0.734689 10 C py + 16 0.692025 2 C px 22 -0.640105 4 H s + 50 -0.618030 11 H s 46 -0.529360 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.653299D-01 + MO Center= -6.0D-01, 1.8D-01, -3.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.992152 2 C px 30 -0.776408 6 C s + 46 -0.562912 10 C px 38 0.509957 9 H s + 19 0.502879 3 H s 18 0.491842 2 C pz + 21 0.485040 4 H s 49 0.474499 11 H s + 8 0.418725 1 C py 20 -0.420230 3 H s + + Vector 40 Occ=0.000000D+00 E= 9.912554D-01 + MO Center= 6.7D-02, -6.5D-02, -1.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.348390 10 C px 17 -1.053903 2 C py + 8 0.879732 1 C py 52 -0.813601 12 H s + 24 0.769846 5 H s 16 -0.761887 2 C px + 9 -0.749378 1 C pz 6 -0.696237 1 C s + 7 -0.687466 1 C px 37 -0.685713 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.039278D+00 + MO Center= -7.5D-01, 1.6D-01, -3.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.731902 2 C pz 20 0.709905 3 H s + 19 -0.608458 3 H s 22 -0.601112 4 H s + 39 0.595638 9 H s 50 -0.588399 11 H s + 21 0.562485 4 H s 49 0.542326 11 H s + 38 -0.538491 9 H s 14 -0.400563 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052096D+00 + MO Center= 9.5D-01, -5.5D-01, 5.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.479619 6 C py 35 1.330239 7 H s + 37 -1.321681 8 H s 31 0.977293 6 C px + 28 -0.730863 6 C py 46 -0.713051 10 C px + 33 -0.626586 6 C pz 8 -0.513877 1 C py + 22 0.512998 4 H s 27 -0.489897 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.074067D+00 + MO Center= -9.4D-01, 4.2D-01, -6.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.023865 9 H s 20 0.960453 3 H s + 50 0.935946 11 H s 22 -0.901270 4 H s + 38 0.640572 9 H s 49 -0.581705 11 H s + 9 0.571326 1 C pz 19 -0.573623 3 H s + 48 -0.567214 10 C pz 21 0.547383 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088692D+00 + MO Center= -2.1D-01, -3.5D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.867901 5 H s 24 -0.688197 5 H s + 51 -0.688500 12 H s 17 -0.601770 2 C py + 32 -0.541801 6 C py 46 0.477845 10 C px + 52 0.473107 12 H s 7 -0.456668 1 C px + 31 -0.430896 6 C px 16 -0.403439 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.109430D+00 + MO Center= 4.2D-01, -6.4D-03, 5.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.962283 12 H s 24 0.908208 5 H s + 51 -0.831916 12 H s 23 -0.677880 5 H s + 37 -0.619295 8 H s 35 -0.610836 7 H s + 31 0.594324 6 C px 30 0.431497 6 C s + 6 -0.395228 1 C s 27 -0.386215 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.141160D+00 + MO Center= -6.6D-01, 3.5D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.861339 12 H s 8 0.807414 1 C py + 47 0.799953 10 C py 24 0.757975 5 H s + 46 0.680880 10 C px 6 -0.575346 1 C s + 45 0.554291 10 C s 49 0.506799 11 H s + 50 -0.506502 11 H s 38 0.500316 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.163041D+00 + MO Center= 2.5D-01, -2.5D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.752125 2 C px 30 -1.676016 6 C s + 31 1.452705 6 C px 17 -1.365473 2 C py + 18 1.340709 2 C pz 35 -0.753332 7 H s + 37 -0.734797 8 H s 15 0.712539 2 C s + 45 0.708960 10 C s 12 -0.670316 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.422267D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.279227 6 C s 26 -1.245425 6 C s + 11 -0.936735 2 C s 15 0.894328 2 C s + 16 -0.802471 2 C px 37 -0.615928 8 H s + 35 -0.598905 7 H s 2 -0.543551 1 C s + 41 -0.543428 10 C s 45 0.539392 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.521277D+00 + MO Center= 6.6D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079148 2 C py 32 -2.243147 6 C py + 16 2.198739 2 C px 31 -1.483719 6 C px + 45 -1.451666 10 C s 18 -1.340355 2 C pz + 6 1.301845 1 C s 33 1.005615 6 C pz + 7 0.849554 1 C px 35 -0.786898 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.744292D+00 + MO Center= 4.4D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.725561 6 C s 6 -2.024508 1 C s + 45 -1.830568 10 C s 16 -1.767855 2 C px + 15 -1.729123 2 C s 26 -1.311497 6 C s + 41 0.958314 10 C s 2 0.950338 1 C s + 31 -0.913960 6 C px 18 -0.717102 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912767D+00 + MO Center= 6.0D-02, -9.1D-02, 3.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.013658 2 C s 45 -2.707291 10 C s + 6 -2.568239 1 C s 30 -2.273432 6 C s + 11 -1.636895 2 C s 41 0.966808 10 C s + 2 0.913054 1 C s 31 0.633919 6 C px + 7 -0.606244 1 C px 26 0.503064 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.037651D+00 + MO Center= -5.3D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.066181 1 C s 45 -3.999923 10 C s + 17 2.246549 2 C py 16 1.613366 2 C px + 2 -1.502357 1 C s 41 1.480509 10 C s + 18 -0.961543 2 C pz 32 -0.880650 6 C py + 7 0.765125 1 C px 47 0.764446 10 C py + + + center of mass + -------------- + x = 0.16211531 y = -0.23555545 z = 0.09284964 + + moments of inertia (a.u.) + ------------------ + 214.132570409017 -23.453705071334 -24.056055151766 + -23.453705071334 250.833257818104 77.285488687515 + -24.056055151766 77.285488687515 341.428179921276 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161427 -2.074563 -2.074563 3.987699 + 1 0 1 0 0.059852 3.543475 3.543475 -7.027097 + 1 0 0 1 -0.094147 -1.187706 -1.187706 2.281264 + + 2 2 0 0 -19.122430 -71.165178 -71.165178 123.207927 + 2 1 1 0 0.338341 -7.238368 -7.238368 14.815078 + 2 1 0 1 0.162658 -7.287480 -7.287480 14.737619 + 2 0 2 0 -19.481644 -60.767701 -60.767701 102.053759 + 2 0 1 1 -0.706385 24.247494 24.247494 -49.201374 + 2 0 0 2 -20.459725 -31.770455 -31.770455 43.081184 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.251226 -1.567981 0.350880 0.002656 0.001556 -0.001358 + 2 C 0.320384 -0.305027 0.209882 0.001083 -0.000161 0.001856 + 3 H -2.964423 -2.022298 -1.562542 -0.002864 -0.001467 -0.004498 + 4 H -3.647843 -0.289854 1.233961 -0.003202 0.003220 0.001310 + 5 H -2.155708 -3.326563 1.450704 0.001291 -0.002558 0.001407 + 6 C 2.417510 -1.299965 1.187224 0.002004 0.000748 -0.000994 + 7 H 2.369851 -3.080884 2.202316 -0.002562 0.000231 -0.000339 + 8 H 4.222056 -0.342884 0.977233 -0.000297 0.002195 -0.002141 + 9 H -0.216189 1.710418 -3.224545 -0.001410 -0.006568 -0.004272 + 10 C 0.364946 2.144297 -1.259787 0.003045 0.000192 0.004911 + 11 H -0.989917 3.509514 -0.450663 -0.002759 0.002111 0.003323 + 12 H 2.260187 2.987517 -1.274398 0.003014 0.000501 0.000796 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 7 energy= -156.372466 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 84.7 + Time prior to 1st pass: 84.7 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3727746908 -2.76D+02 3.28D-04 3.14D-04 84.8 + d= 0,ls=0.0,diis 2 -156.3728220812 -4.74D-05 2.05D-04 4.60D-05 84.8 + d= 0,ls=0.0,diis 3 -156.3728198913 2.19D-06 1.22D-04 6.21D-05 84.9 + d= 0,ls=0.0,diis 4 -156.3728279389 -8.05D-06 2.18D-05 2.00D-06 84.9 + d= 0,ls=0.0,diis 5 -156.3728282115 -2.73D-07 3.07D-06 1.32D-08 84.9 + + + Total DFT energy = -156.372828211450 + One electron energy = -444.514098221662 + Coulomb energy = 193.517045677700 + Exchange-Corr. energy = -24.578198972326 + Nuclear repulsion energy = 119.202423304838 + + Numeric. integr. density = 32.000016290941 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012950D+01 + MO Center= 1.7D-01, -1.6D-01, 1.0D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985372 2 C s 11 0.109975 2 C s + 15 -0.095118 2 C s 30 0.033230 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011518D+01 + MO Center= -1.1D+00, -7.5D-01, 1.5D-01, r^2= 3.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.964285 1 C s 40 -0.206986 10 C s + 2 0.110411 1 C s 6 -0.093537 1 C s + 45 0.027744 10 C s 41 -0.025867 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011391D+01 + MO Center= 1.3D-01, 1.0D+00, -6.4D-01, r^2= 3.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.964037 10 C s 1 0.205724 1 C s + 41 0.109499 10 C s 45 -0.090331 10 C s + 10 0.026742 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010161D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985154 6 C s 26 0.106502 6 C s + 30 -0.081349 6 C s 15 0.025602 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.032150D-01 + MO Center= 1.3D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332258 2 C s 45 0.240213 10 C s + 6 0.235013 1 C s 30 0.200817 6 C s + 11 0.172154 2 C s 10 -0.162424 2 C s + 26 0.114179 6 C s 25 -0.103511 6 C s + 40 -0.100161 10 C s 41 0.099447 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.888046D-01 + MO Center= -5.0D-01, 3.4D-02, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.482493 1 C s 45 -0.440978 10 C s + 1 -0.157962 1 C s 2 0.149382 1 C s + 40 0.144060 10 C s 41 -0.135824 10 C s + 13 -0.106803 2 C py 23 0.096385 5 H s + 51 -0.089545 12 H s 19 0.088272 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782115D-01 + MO Center= 4.3D-01, -1.9D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416656 6 C s 45 -0.322131 10 C s + 6 -0.261631 1 C s 26 0.172301 6 C s + 25 -0.163554 6 C s 12 0.158045 2 C px + 40 0.105120 10 C s 41 -0.100867 10 C s + 34 0.095679 7 H s 36 0.093769 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.186131D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467486 2 C s 30 -0.281897 6 C s + 45 -0.191237 10 C s 6 -0.187371 1 C s + 27 -0.177677 6 C px 3 0.141682 1 C px + 43 -0.140336 10 C py 11 0.138752 2 C s + 10 -0.134682 2 C s 36 -0.126329 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.522922D-01 + MO Center= 4.7D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.223233 6 C py 3 -0.169307 1 C px + 34 -0.154532 7 H s 13 0.151335 2 C py + 32 0.143232 6 C py 36 0.138394 8 H s + 27 0.131364 6 C px 12 0.125066 2 C px + 35 -0.123899 7 H s 42 0.124192 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.426402D-01 + MO Center= 1.8D-01, -1.7D-01, 9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196509 1 C py 27 0.190872 6 C px + 42 -0.187303 10 C px 12 -0.182506 2 C px + 23 -0.151864 5 H s 51 -0.149938 12 H s + 8 0.140817 1 C py 46 -0.138078 10 C px + 30 0.131589 6 C s 16 -0.122579 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.297246D-01 + MO Center= -5.5D-01, 2.1D-01, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.215837 10 C pz 5 0.204821 1 C pz + 48 0.159404 10 C pz 9 0.151421 1 C pz + 38 -0.143669 9 H s 49 0.135612 11 H s + 14 0.134400 2 C pz 21 0.134247 4 H s + 19 -0.132743 3 H s 39 -0.132913 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.833419D-01 + MO Center= -7.7D-01, 2.2D-01, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.245234 1 C pz 44 -0.226909 10 C pz + 9 0.197162 1 C pz 48 -0.182622 10 C pz + 19 -0.168138 3 H s 21 0.159572 4 H s + 38 0.158264 9 H s 49 -0.158255 11 H s + 20 -0.154977 3 H s 22 0.146057 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.692508D-01 + MO Center= -1.1D-01, -3.2D-01, 1.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.210268 10 C px 4 0.202382 1 C py + 23 -0.187916 5 H s 24 -0.178083 5 H s + 46 0.163749 10 C px 8 0.161927 1 C py + 51 0.151787 12 H s 5 -0.146162 1 C pz + 52 0.143373 12 H s 27 -0.140635 6 C px + + Vector 14 Occ=2.000000D+00 E=-3.640076D-01 + MO Center= 6.3D-02, 1.8D-01, -1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.235044 2 C px 42 -0.215883 10 C px + 3 -0.197158 1 C px 27 -0.192259 6 C px + 46 -0.182910 10 C px 7 -0.152252 1 C px + 16 0.148116 2 C px 51 -0.135125 12 H s + 52 -0.129834 12 H s 39 0.120292 9 H s + + Vector 15 Occ=2.000000D+00 E=-3.340872D-01 + MO Center= 2.6D-01, -2.1D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.237251 2 C py 43 -0.225617 10 C py + 3 -0.195706 1 C px 47 -0.175467 10 C py + 17 0.164343 2 C py 4 -0.156022 1 C py + 35 0.153950 7 H s 7 -0.149954 1 C px + 12 0.147098 2 C px 37 -0.145825 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.417889D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323890 6 C pz 29 0.298838 6 C pz + 18 0.267696 2 C pz 14 0.264144 2 C pz + 32 0.187689 6 C py 28 0.174062 6 C py + 13 0.151551 2 C py 17 0.151939 2 C py + 39 0.128523 9 H s 20 0.125591 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.574461D-02 + MO Center= 5.2D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.545664 6 C pz 18 0.523674 2 C pz + 14 0.319307 2 C pz 32 -0.319493 6 C py + 17 0.306422 2 C py 29 -0.292194 6 C pz + 20 0.283373 3 H s 39 0.270628 9 H s + 22 -0.252693 4 H s 50 -0.246673 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.175796D-01 + MO Center= -2.0D-01, 2.3D-02, -1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.226141 1 C s 45 1.213547 10 C s + 24 -0.674622 5 H s 52 -0.677875 12 H s + 30 0.657565 6 C s 22 -0.629784 4 H s + 20 -0.617118 3 H s 39 -0.619646 9 H s + 50 -0.618855 11 H s 37 -0.529358 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.557304D-01 + MO Center= -2.1D-01, 7.5D-02, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.799560 12 H s 46 -0.786445 10 C px + 24 0.760435 5 H s 22 -0.652731 4 H s + 39 -0.652815 9 H s 50 -0.644423 11 H s + 20 -0.622925 3 H s 8 0.521461 1 C py + 37 0.494960 8 H s 7 -0.436401 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.657152D-01 + MO Center= 5.9D-01, -4.3D-01, 3.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.966368 7 H s 37 -0.950056 8 H s + 32 0.654718 6 C py 24 0.586774 5 H s + 8 0.536092 1 C py 52 -0.503971 12 H s + 45 -0.486938 10 C s 6 0.483068 1 C s + 31 0.425776 6 C px 46 0.425004 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.814348D-01 + MO Center= -6.4D-01, 1.5D-01, -3.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.672961 1 C s 45 -1.596195 10 C s + 24 -0.811180 5 H s 39 0.794703 9 H s + 20 -0.766657 3 H s 22 -0.766945 4 H s + 52 0.751542 12 H s 50 0.729503 11 H s + 7 -0.295190 1 C px 47 -0.281725 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.935541D-01 + MO Center= 4.3D-01, -2.8D-01, 2.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.421246 6 C s 35 -0.858804 7 H s + 37 -0.832108 8 H s 39 0.713189 9 H s + 45 -0.651801 10 C s 6 -0.609996 1 C s + 20 0.573005 3 H s 24 0.572942 5 H s + 52 0.569081 12 H s 50 -0.547969 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.958651D-01 + MO Center= -1.0D-01, 2.3D-02, 9.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.156588 6 C s 50 0.797009 11 H s + 22 0.765757 4 H s 9 -0.725645 1 C pz + 35 -0.710111 7 H s 20 -0.690384 3 H s + 48 -0.672018 10 C pz 37 -0.641733 8 H s + 39 -0.633763 9 H s 45 -0.576604 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.022688D-01 + MO Center= -9.6D-01, 2.9D-01, -4.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.023998 3 H s 22 -0.988859 4 H s + 50 0.973512 11 H s 39 -0.939570 9 H s + 9 0.822535 1 C pz 48 -0.764659 10 C pz + 47 -0.466000 10 C py 8 0.461262 1 C py + 5 0.217355 1 C pz 7 -0.202141 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.349657D-01 + MO Center= 2.7D-01, -1.6D-01, 1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.058699 12 H s 24 1.033809 5 H s + 46 0.864082 10 C px 35 -0.762357 7 H s + 37 0.756053 8 H s 8 0.596782 1 C py + 7 -0.506826 1 C px 22 -0.503485 4 H s + 32 -0.494410 6 C py 50 0.496524 11 H s + + Vector 26 Occ=0.000000D+00 E= 2.496962D-01 + MO Center= -2.3D-01, 9.1D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.836831 2 C s 45 -1.094308 10 C s + 6 -1.079033 1 C s 47 0.947767 10 C py + 7 -0.926730 1 C px 30 -0.711358 6 C s + 16 -0.595442 2 C px 8 -0.580674 1 C py + 48 -0.469867 10 C pz 18 -0.314625 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.442343D-01 + MO Center= 2.7D-01, -1.8D-01, 1.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.799207 2 C py 7 1.286683 1 C px + 16 1.278632 2 C px 32 -1.168953 6 C py + 45 -1.143222 10 C s 37 1.124034 8 H s + 6 1.114304 1 C s 35 -1.103323 7 H s + 47 1.107585 10 C py 18 -0.784510 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.344232D-01 + MO Center= 1.1D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.872617 6 C s 16 -2.539218 2 C px + 31 -2.380309 6 C px 15 -2.324576 2 C s + 18 -1.232045 2 C pz 17 1.201061 2 C py + 33 -1.126290 6 C pz 32 1.119364 6 C py + 8 -0.829137 1 C py 46 0.807591 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.516645D-01 + MO Center= -3.8D-01, 8.4D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.619210 10 C px 8 0.577533 1 C py + 42 0.467040 10 C px 4 -0.457119 1 C py + 23 0.363414 5 H s 9 -0.359272 1 C pz + 51 0.356930 12 H s 27 -0.299638 6 C px + 47 -0.291543 10 C py 5 0.272621 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.943941D-01 + MO Center= -2.2D-01, -3.3D-01, 8.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.009354 1 C px 3 -0.644403 1 C px + 32 -0.599974 6 C py 47 0.503874 10 C py + 16 0.456944 2 C px 31 -0.439254 6 C px + 46 -0.432558 10 C px 48 -0.394743 10 C pz + 43 -0.341767 10 C py 17 0.307860 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.033721D-01 + MO Center= 3.6D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.582472 6 C pz 9 -0.528731 1 C pz + 33 -0.507804 6 C pz 47 -0.509704 10 C py + 14 0.450157 2 C pz 48 -0.353087 10 C pz + 43 0.287487 10 C py 13 0.283841 2 C py + 5 0.272974 1 C pz 28 0.249109 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.106647D-01 + MO Center= 7.7D-02, 2.3D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.848603 10 C py 16 0.830463 2 C px + 15 -0.685660 2 C s 7 0.613611 1 C px + 48 0.606902 10 C pz 8 0.594363 1 C py + 43 0.564377 10 C py 30 -0.499992 6 C s + 18 0.475032 2 C pz 3 -0.456939 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.711767D-01 + MO Center= -3.6D-01, 8.4D-02, -1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.897617 10 C pz 9 0.860658 1 C pz + 8 0.540323 1 C py 44 0.538819 10 C pz + 47 -0.533833 10 C py 5 -0.510204 1 C pz + 19 0.330012 3 H s 21 -0.322793 4 H s + 4 -0.313779 1 C py 38 -0.314046 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.143168D-01 + MO Center= 7.2D-01, -3.6D-01, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.824711 6 C pz 29 -0.710354 6 C pz + 32 0.493329 6 C py 18 -0.458228 2 C pz + 28 -0.427943 6 C py 14 0.415206 2 C pz + 17 -0.363034 2 C py 13 0.271424 2 C py + 38 -0.260073 9 H s 49 0.260950 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.420734D-01 + MO Center= 2.2D-02, -7.4D-02, 5.3D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.972762 2 C py 47 0.761231 10 C py + 16 0.740921 2 C px 7 0.639435 1 C px + 13 -0.622889 2 C py 8 0.535999 1 C py + 48 -0.462064 10 C pz 18 -0.399492 2 C pz + 51 -0.397894 12 H s 23 0.391365 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.476230D-01 + MO Center= 1.2D+00, -6.6D-01, 6.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.669012 8 H s 30 -0.600869 6 C s + 34 0.594880 7 H s 31 -0.580693 6 C px + 7 -0.474337 1 C px 27 0.476054 6 C px + 12 0.452569 2 C px 46 -0.369287 10 C px + 33 -0.305373 6 C pz 32 0.256952 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.975733D-01 + MO Center= -1.2D-01, -7.3D-02, -1.7D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.670632 2 C px 30 -1.406763 6 C s + 18 1.125913 2 C pz 46 -1.083325 10 C px + 9 -0.798258 1 C pz 45 0.799351 10 C s + 17 -0.782797 2 C py 6 0.747568 1 C s + 8 0.703315 1 C py 24 0.590109 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.288698D-01 + MO Center= -1.6D-01, -3.6D-02, -7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.171882 10 C pz 9 1.129896 1 C pz + 18 -1.057880 2 C pz 8 0.901235 1 C py + 17 -0.841101 2 C py 47 0.742609 10 C py + 22 -0.613994 4 H s 50 -0.599601 11 H s + 16 0.561364 2 C px 14 0.506339 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.660656D-01 + MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.986663 2 C px 30 -0.773064 6 C s + 46 -0.554024 10 C px 38 0.504129 9 H s + 19 0.497615 3 H s 21 0.486831 4 H s + 18 0.483465 2 C pz 49 0.480641 11 H s + 8 0.423508 1 C py 17 -0.421966 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.916732D-01 + MO Center= 6.5D-02, -8.7D-02, 4.0D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.338335 10 C px 17 -1.057341 2 C py + 8 0.900833 1 C py 52 -0.799575 12 H s + 24 0.774195 5 H s 16 -0.744403 2 C px + 9 -0.733440 1 C pz 6 -0.692479 1 C s + 7 -0.693747 1 C px 37 -0.685036 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.040300D+00 + MO Center= -7.5D-01, 1.9D-01, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.719220 2 C pz 20 0.691744 3 H s + 22 -0.614945 4 H s 39 0.604070 9 H s + 50 -0.606269 11 H s 19 -0.597644 3 H s + 21 0.565409 4 H s 49 0.550400 11 H s + 38 -0.546256 9 H s 14 -0.397327 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052100D+00 + MO Center= 9.7D-01, -5.6D-01, 5.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.475512 6 C py 35 1.330008 7 H s + 37 -1.323094 8 H s 31 0.985508 6 C px + 28 -0.730507 6 C py 46 -0.717394 10 C px + 33 -0.629824 6 C pz 8 -0.513253 1 C py + 27 -0.493702 6 C px 24 -0.478493 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.074271D+00 + MO Center= -9.7D-01, 4.2D-01, -5.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.002746 9 H s 20 0.959344 3 H s + 50 0.948361 11 H s 22 -0.920761 4 H s + 38 0.623516 9 H s 49 -0.585806 11 H s + 9 0.576793 1 C pz 19 -0.577100 3 H s + 48 -0.573637 10 C pz 21 0.559934 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087869D+00 + MO Center= -1.5D-01, -2.5D-01, 8.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.836882 5 H s 51 -0.717511 12 H s + 24 -0.650675 5 H s 17 -0.586416 2 C py + 32 -0.550088 6 C py 52 0.508797 12 H s + 46 0.470052 10 C px 7 -0.434748 1 C px + 31 -0.418590 6 C px 16 -0.398811 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.109057D+00 + MO Center= 3.8D-01, -8.0D-02, 8.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.959528 12 H s 24 0.921567 5 H s + 51 -0.810482 12 H s 23 -0.708421 5 H s + 37 -0.623000 8 H s 31 0.611629 6 C px + 35 -0.611966 7 H s 30 0.423902 6 C s + 27 -0.393173 6 C px 6 -0.369293 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.140878D+00 + MO Center= -6.7D-01, 3.2D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.848134 12 H s 8 0.814518 1 C py + 24 0.777532 5 H s 47 0.774989 10 C py + 46 0.666619 10 C px 6 -0.565378 1 C s + 45 0.554390 10 C s 49 0.498838 11 H s + 38 0.494427 9 H s 50 -0.491586 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.163859D+00 + MO Center= 2.6D-01, -2.4D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.750561 2 C px 30 -1.671879 6 C s + 31 1.438135 6 C px 18 1.354748 2 C pz + 17 -1.345510 2 C py 35 -0.748960 7 H s + 37 -0.736528 8 H s 15 0.718899 2 C s + 45 0.694471 10 C s 12 -0.670136 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.422149D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.277205 6 C s 26 -1.245830 6 C s + 11 -0.935652 2 C s 15 0.896276 2 C s + 16 -0.792410 2 C px 37 -0.613544 8 H s + 35 -0.601741 7 H s 2 -0.542797 1 C s + 41 -0.543195 10 C s 45 0.531559 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.520189D+00 + MO Center= 6.6D-01, -4.2D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086575 2 C py 32 -2.224923 6 C py + 16 2.183213 2 C px 31 -1.490594 6 C px + 45 -1.423120 10 C s 18 -1.347837 2 C pz + 6 1.320430 1 C s 33 0.992665 6 C pz + 7 0.854542 1 C px 35 -0.771549 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743602D+00 + MO Center= 4.4D-01, -2.7D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.732504 6 C s 6 -1.982643 1 C s + 45 -1.850388 10 C s 15 -1.752604 2 C s + 16 -1.729661 2 C px 26 -1.313636 6 C s + 41 0.953013 10 C s 2 0.946905 1 C s + 31 -0.934953 6 C px 18 -0.751541 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.913056D+00 + MO Center= 4.9D-02, -9.7D-02, 2.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.987821 2 C s 45 -2.689823 10 C s + 6 -2.610388 1 C s 30 -2.243373 6 C s + 11 -1.632138 2 C s 41 0.961349 10 C s + 2 0.930743 1 C s 31 0.619207 6 C px + 7 -0.610357 1 C px 26 0.495687 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.035760D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.051463 1 C s 45 -4.018565 10 C s + 17 2.253450 2 C py 16 1.599788 2 C px + 2 -1.496214 1 C s 41 1.484914 10 C s + 18 -0.974327 2 C pz 32 -0.881067 6 C py + 7 0.760954 1 C px 47 0.756744 10 C py + + + center of mass + -------------- + x = 0.16150238 y = -0.23641274 z = 0.08630545 + + moments of inertia (a.u.) + ------------------ + 215.382323316473 -23.528811589626 -24.311389506452 + -23.528811589626 250.990228027278 77.988306904315 + -24.311389506452 77.988306904315 341.410074003540 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161494 -2.064618 -2.064618 3.967741 + 1 0 1 0 0.065008 3.550870 3.550870 -7.036731 + 1 0 0 1 -0.089352 -1.096468 -1.096468 2.103585 + + 2 2 0 0 -19.125956 -70.991635 -70.991635 122.857315 + 2 1 1 0 0.331502 -7.261222 -7.261222 14.853947 + 2 1 0 1 0.181739 -7.357770 -7.357770 14.897279 + 2 0 2 0 -19.472516 -60.949125 -60.949125 102.425733 + 2 0 1 1 -0.736639 24.449362 24.449362 -49.635364 + 2 0 0 2 -20.431009 -31.972798 -31.972798 43.514587 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.247551 -1.574516 0.348690 0.002020 0.001165 -0.000966 + 2 C 0.322704 -0.309381 0.191569 0.001148 -0.000229 0.001414 + 3 H -2.973779 -2.013621 -1.559900 -0.002225 -0.001105 -0.003732 + 4 H -3.633160 -0.303117 1.253704 -0.002654 0.002695 0.001252 + 5 H -2.144902 -3.338865 1.436499 0.001028 -0.002271 0.001272 + 6 C 2.413931 -1.298341 1.190512 0.001633 0.000442 -0.000462 + 7 H 2.365009 -3.075914 2.212975 -0.001958 -0.000025 -0.000215 + 8 H 4.223074 -0.346759 0.997770 -0.000170 0.001737 -0.001609 + 9 H -0.248875 1.756337 -3.235497 -0.001366 -0.004592 -0.003719 + 10 C 0.360138 2.147118 -1.274121 0.002243 -0.000009 0.003445 + 11 H -0.973635 3.515069 -0.438635 -0.002378 0.001807 0.002647 + 12 H 2.258682 2.980857 -1.303234 0.002679 0.000387 0.000673 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 8 energy= -156.372828 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 85.2 + Time prior to 1st pass: 85.2 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3730824438 -2.76D+02 2.38D-04 1.62D-04 85.2 + d= 0,ls=0.0,diis 2 -156.3731121179 -2.97D-05 1.28D-04 1.62D-05 85.3 + d= 0,ls=0.0,diis 3 -156.3731105868 1.53D-06 7.99D-05 2.83D-05 85.3 + d= 0,ls=0.0,diis 4 -156.3731142452 -3.66D-06 1.36D-05 6.95D-07 85.4 + d= 0,ls=0.0,diis 5 -156.3731143404 -9.52D-08 2.20D-06 8.84D-09 85.4 + + + Total DFT energy = -156.373114340431 + One electron energy = -444.417088875432 + Coulomb energy = 193.469801520233 + Exchange-Corr. energy = -24.580526366922 + Nuclear repulsion energy = 119.154699381689 + + Numeric. integr. density = 32.000002321233 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012993D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985443 2 C s 11 0.109947 2 C s + 15 -0.094894 2 C s 30 0.033151 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011440D+01 + MO Center= -1.0D+00, -5.7D-01, 6.7D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.917658 1 C s 40 -0.361882 10 C s + 2 0.105465 1 C s 6 -0.090407 1 C s + 41 -0.043383 10 C s 45 0.041955 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011365D+01 + MO Center= 4.0D-03, 8.7D-01, -5.6D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.917213 10 C s 1 0.360739 1 C s + 41 0.103798 10 C s 45 -0.084670 10 C s + 2 0.039043 1 C s 10 0.027795 2 C s + 6 -0.027128 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.010178D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985134 6 C s 26 0.106467 6 C s + 30 -0.081131 6 C s 15 0.025404 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.027204D-01 + MO Center= 1.2D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332645 2 C s 45 0.239592 10 C s + 6 0.237029 1 C s 30 0.200522 6 C s + 11 0.171987 2 C s 10 -0.162234 2 C s + 26 0.114182 6 C s 25 -0.103484 6 C s + 40 -0.099723 10 C s 1 -0.098599 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.892281D-01 + MO Center= -4.7D-01, 8.1D-02, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.472000 1 C s 45 -0.452140 10 C s + 1 -0.154592 1 C s 40 0.147930 10 C s + 2 0.146158 1 C s 41 -0.139658 10 C s + 13 -0.108831 2 C py 23 0.094772 5 H s + 51 -0.091504 12 H s 19 0.086346 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782055D-01 + MO Center= 4.0D-01, -2.3D-01, 1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416931 6 C s 45 -0.307230 10 C s + 6 -0.278300 1 C s 26 0.172487 6 C s + 25 -0.163673 6 C s 12 0.160036 2 C px + 40 0.100368 10 C s 41 -0.096446 10 C s + 34 0.095244 7 H s 36 0.094383 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.193980D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466096 2 C s 30 -0.282685 6 C s + 45 -0.188659 10 C s 6 -0.186786 1 C s + 27 -0.177215 6 C px 3 0.140064 1 C px + 43 -0.140246 10 C py 11 0.138855 2 C s + 10 -0.134686 2 C s 36 -0.126376 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.519498D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218794 6 C py 3 -0.171150 1 C px + 13 0.156494 2 C py 34 -0.149803 7 H s + 32 0.140946 6 C py 36 0.141275 8 H s + 27 0.139083 6 C px 35 -0.120658 7 H s + 12 0.119170 2 C px 42 0.119713 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.427536D-01 + MO Center= 1.7D-01, -1.7D-01, 8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196320 1 C py 42 -0.190403 10 C px + 12 -0.187906 2 C px 27 0.185924 6 C px + 23 -0.151577 5 H s 51 -0.150256 12 H s + 8 0.140621 1 C py 46 -0.140235 10 C px + 30 0.128244 6 C s 16 -0.125413 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.295205D-01 + MO Center= -5.6D-01, 2.0D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.214509 10 C pz 5 0.208825 1 C pz + 48 0.158472 10 C pz 9 0.154238 1 C pz + 38 -0.140587 9 H s 49 0.136481 11 H s + 21 0.135688 4 H s 14 0.134731 2 C pz + 19 -0.134685 3 H s 39 -0.129991 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.837223D-01 + MO Center= -7.6D-01, 2.4D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.241137 1 C pz 44 -0.232016 10 C pz + 9 0.193524 1 C pz 48 -0.186274 10 C pz + 19 -0.164483 3 H s 21 0.161130 4 H s + 38 0.160217 9 H s 49 -0.159384 11 H s + 20 -0.150639 3 H s 22 0.147178 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.691344D-01 + MO Center= -3.1D-02, -2.2D-01, 7.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.227639 10 C px 4 0.198966 1 C py + 23 -0.181710 5 H s 46 0.178342 10 C px + 24 -0.172151 5 H s 51 0.163372 12 H s + 8 0.158119 1 C py 52 0.154532 12 H s + 28 -0.146922 6 C py 5 -0.140401 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.643467D-01 + MO Center= -1.0D-02, 7.1D-02, -9.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.231888 2 C px 3 -0.201037 1 C px + 27 -0.198804 6 C px 42 -0.198054 10 C px + 46 -0.168626 10 C px 7 -0.155605 1 C px + 16 0.145958 2 C px 51 -0.120342 12 H s + 39 0.115010 9 H s 50 0.115571 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.341308D-01 + MO Center= 2.7D-01, -2.1D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.232660 2 C py 43 -0.224062 10 C py + 3 -0.200773 1 C px 47 -0.174854 10 C py + 17 0.161150 2 C py 4 -0.153387 1 C py + 7 -0.153880 1 C px 12 0.153030 2 C px + 35 0.152935 7 H s 37 -0.149238 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.417919D-01 + MO Center= 5.9D-01, -3.6D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.322409 6 C pz 29 0.297596 6 C pz + 18 0.265858 2 C pz 14 0.263260 2 C pz + 32 0.188818 6 C py 28 0.174723 6 C py + 17 0.154470 2 C py 13 0.153699 2 C py + 39 0.126702 9 H s 20 0.125204 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.563088D-02 + MO Center= 5.2D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.544405 6 C pz 18 0.523501 2 C pz + 32 -0.320192 6 C py 14 0.318572 2 C pz + 17 0.308299 2 C py 29 -0.291981 6 C pz + 20 0.270723 3 H s 39 0.265501 9 H s + 22 -0.257097 4 H s 50 -0.253176 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.185011D-01 + MO Center= -2.0D-01, 1.4D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.229303 1 C s 45 1.222988 10 C s + 24 -0.683863 5 H s 52 -0.686187 12 H s + 30 0.659756 6 C s 22 -0.624098 4 H s + 20 -0.618860 3 H s 39 -0.618930 9 H s + 50 -0.619252 11 H s 37 -0.527619 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.566150D-01 + MO Center= -2.4D-01, 6.3D-02, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.790125 12 H s 46 -0.785536 10 C px + 24 0.767886 5 H s 22 -0.655667 4 H s + 39 -0.658837 9 H s 50 -0.651181 11 H s + 20 -0.638279 3 H s 8 0.529110 1 C py + 37 0.477300 8 H s 7 -0.440431 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.656051D-01 + MO Center= 6.0D-01, -4.1D-01, 3.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.963165 7 H s 37 -0.949921 8 H s + 32 0.648390 6 C py 24 0.553265 5 H s + 8 0.516517 1 C py 6 0.510266 1 C s + 45 -0.511173 10 C s 52 -0.507297 12 H s + 31 0.432844 6 C px 46 0.430959 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.819070D-01 + MO Center= -6.1D-01, 1.6D-01, -3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.655790 1 C s 45 -1.613005 10 C s + 24 -0.812993 5 H s 52 0.778846 12 H s + 39 0.774432 9 H s 20 -0.759834 3 H s + 22 -0.763491 4 H s 50 0.742543 11 H s + 7 -0.303807 1 C px 47 -0.299366 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.942195D-01 + MO Center= 1.0D+00, -5.7D-01, 4.0D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.761405 6 C s 35 -1.052828 7 H s + 37 -1.030023 8 H s 45 -0.807833 10 C s + 6 -0.756252 1 C s 52 0.701147 12 H s + 24 0.687541 5 H s 39 0.400587 9 H s + 16 -0.331289 2 C px 18 -0.321665 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.961833D-01 + MO Center= -6.9D-01, 2.8D-01, -2.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.932119 11 H s 22 0.905382 4 H s + 20 -0.865348 3 H s 39 -0.859114 9 H s + 9 -0.821017 1 C pz 48 -0.808726 10 C pz + 30 0.532193 6 C s 47 -0.479423 10 C py + 8 -0.428316 1 C py 18 0.406298 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.027040D-01 + MO Center= -9.5D-01, 3.2D-01, -4.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.008697 3 H s 22 -0.987223 4 H s + 50 0.982759 11 H s 39 -0.965031 9 H s + 9 0.810128 1 C pz 48 -0.780578 10 C pz + 47 -0.471739 10 C py 8 0.467596 1 C py + 5 0.212588 1 C pz 44 -0.201791 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.349986D-01 + MO Center= 2.6D-01, -1.8D-01, 1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.055384 12 H s 24 1.041572 5 H s + 46 0.868785 10 C px 35 -0.754016 7 H s + 37 0.753230 8 H s 8 0.586622 1 C py + 7 -0.530427 1 C px 22 -0.498583 4 H s + 32 -0.492304 6 C py 50 0.488743 11 H s + + Vector 26 Occ=0.000000D+00 E= 2.487135D-01 + MO Center= -2.3D-01, 1.6D-02, -1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.831890 2 C s 6 -1.079894 1 C s + 45 -1.085260 10 C s 47 0.942504 10 C py + 7 -0.906995 1 C px 30 -0.704305 6 C s + 8 -0.596366 1 C py 16 -0.591939 2 C px + 48 -0.493226 10 C pz 18 -0.303552 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.441647D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.804236 2 C py 7 1.290142 1 C px + 16 1.264300 2 C px 32 -1.156662 6 C py + 45 -1.129665 10 C s 6 1.115543 1 C s + 37 1.115327 8 H s 35 -1.105129 7 H s + 47 1.104605 10 C py 18 -0.790155 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.352021D-01 + MO Center= 1.1D+00, -5.8D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.859154 6 C s 16 -2.530654 2 C px + 31 -2.374006 6 C px 15 -2.331462 2 C s + 18 -1.247744 2 C pz 17 1.194785 2 C py + 33 -1.157130 6 C pz 32 1.118854 6 C py + 8 -0.828300 1 C py 46 0.805375 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503212D-01 + MO Center= -3.8D-01, 8.8D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.627550 10 C px 8 0.581367 1 C py + 42 0.470617 10 C px 4 -0.457656 1 C py + 23 0.362012 5 H s 9 -0.358318 1 C pz + 51 0.358643 12 H s 27 -0.293966 6 C px + 47 -0.275911 10 C py 5 0.270747 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.938977D-01 + MO Center= -1.1D-01, -2.0D-01, 3.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.945935 1 C px 32 -0.607061 6 C py + 3 -0.598106 1 C px 47 0.594161 10 C py + 31 -0.434217 6 C px 48 -0.431703 10 C pz + 46 -0.408572 10 C px 43 -0.396559 10 C py + 16 0.365258 2 C px 17 0.357843 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.028889D-01 + MO Center= 3.6D-01, -2.7D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.558881 6 C pz 9 0.514652 1 C pz + 33 0.493129 6 C pz 14 -0.466577 2 C pz + 48 0.437042 10 C pz 47 0.390468 10 C py + 28 -0.290741 6 C py 13 -0.287213 2 C py + 32 0.278084 6 C py 5 -0.270128 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.098692D-01 + MO Center= -3.1D-02, 1.1D-01, -9.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.878152 2 C px 47 -0.860205 10 C py + 15 -0.714688 2 C s 7 0.710671 1 C px + 8 0.588407 1 C py 43 0.561057 10 C py + 48 0.540696 10 C pz 3 -0.524378 1 C px + 30 -0.515739 6 C s 18 0.470090 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.702038D-01 + MO Center= -3.6D-01, 8.1D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.892031 10 C pz 9 0.874203 1 C pz + 8 0.531927 1 C py 44 0.528048 10 C pz + 47 -0.528153 10 C py 5 -0.514469 1 C pz + 19 0.324492 3 H s 21 -0.322205 4 H s + 38 -0.317632 9 H s 4 -0.309695 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.135447D-01 + MO Center= 7.2D-01, -4.0D-01, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.831032 6 C pz 29 -0.718976 6 C pz + 32 0.493536 6 C py 18 -0.484584 2 C pz + 28 -0.428267 6 C py 14 0.419149 2 C pz + 17 -0.326917 2 C py 13 0.259876 2 C py + 38 -0.252000 9 H s 49 0.252531 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.418490D-01 + MO Center= -1.9D-02, -6.7D-02, -1.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.012087 2 C py 47 0.778269 10 C py + 16 0.723857 2 C px 7 0.696889 1 C px + 13 -0.617231 2 C py 8 0.519883 1 C py + 48 -0.451062 10 C pz 18 -0.431947 2 C pz + 51 -0.398702 12 H s 23 0.396495 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.477847D-01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.662236 8 H s 34 0.623757 7 H s + 31 -0.619708 6 C px 30 -0.570850 6 C s + 27 0.475640 6 C px 12 0.420069 2 C px + 7 -0.408378 1 C px 46 -0.337927 10 C px + 33 -0.313597 6 C pz 32 0.283792 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.993995D-01 + MO Center= -1.1D-01, -5.0D-02, -3.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.741266 2 C px 30 -1.439554 6 C s + 46 -1.132312 10 C px 18 1.014296 2 C pz + 17 -0.815517 2 C py 45 0.795099 10 C s + 8 0.775749 1 C py 6 0.771251 1 C s + 9 -0.713690 1 C pz 24 0.600420 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.293967D-01 + MO Center= -1.5D-01, -2.7D-02, -7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.210140 10 C pz 9 1.193339 1 C pz + 18 -1.154467 2 C pz 8 0.819846 1 C py + 17 -0.780486 2 C py 47 0.745871 10 C py + 22 -0.584030 4 H s 50 -0.578396 11 H s + 14 0.535631 2 C pz 20 0.526403 3 H s + + Vector 39 Occ=0.000000D+00 E= 9.678808D-01 + MO Center= -5.9D-01, 1.9D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.979125 2 C px 30 -0.772938 6 C s + 46 -0.536929 10 C px 38 0.497081 9 H s + 19 0.492968 3 H s 21 0.488229 4 H s + 18 0.484276 2 C pz 49 0.486199 11 H s + 17 -0.438865 2 C py 8 0.436430 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.924570D-01 + MO Center= 7.3D-02, -1.1D-01, 2.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.329529 10 C px 17 -1.058739 2 C py + 8 0.920322 1 C py 52 -0.785125 12 H s + 24 0.775448 5 H s 16 -0.732752 2 C px + 9 -0.716771 1 C pz 7 -0.697600 1 C px + 6 -0.693411 1 C s 45 0.691029 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.041812D+00 + MO Center= -7.5D-01, 2.2D-01, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.700423 2 C pz 20 0.674102 3 H s + 22 -0.626091 4 H s 50 -0.628293 11 H s + 39 0.615934 9 H s 19 -0.583971 3 H s + 21 0.566066 4 H s 49 0.558575 11 H s + 38 -0.554685 9 H s 14 -0.391103 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052303D+00 + MO Center= 9.7D-01, -5.5D-01, 4.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.466618 6 C py 35 1.324359 7 H s + 37 -1.319856 8 H s 31 0.991440 6 C px + 46 -0.732213 10 C px 28 -0.728255 6 C py + 33 -0.628360 6 C pz 8 -0.520711 1 C py + 27 -0.496180 6 C px 24 -0.484886 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.075087D+00 + MO Center= -9.9D-01, 4.1D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.981049 9 H s 20 0.959108 3 H s + 50 0.956550 11 H s 22 -0.939532 4 H s + 38 0.605467 9 H s 9 0.584119 1 C pz + 49 -0.586961 11 H s 19 -0.580252 3 H s + 48 -0.579401 10 C pz 21 0.572618 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086683D+00 + MO Center= -1.1D-01, -1.4D-01, 1.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.798182 5 H s 51 -0.746533 12 H s + 24 -0.606441 5 H s 17 -0.559220 2 C py + 32 -0.559936 6 C py 52 0.545409 12 H s + 46 0.458556 10 C px 31 -0.405609 6 C px + 7 -0.402412 1 C px 16 -0.389607 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.109077D+00 + MO Center= 3.3D-01, -1.7D-01, 1.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.949653 12 H s 24 0.936795 5 H s + 51 -0.783773 12 H s 23 -0.741354 5 H s + 31 0.630434 6 C px 37 -0.624879 8 H s + 35 -0.615435 7 H s 30 0.415496 6 C s + 27 -0.400261 6 C px 6 -0.340107 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.141167D+00 + MO Center= -6.7D-01, 2.8D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.836946 12 H s 8 0.813555 1 C py + 24 0.798475 5 H s 47 0.752991 10 C py + 46 0.644137 10 C px 6 -0.554025 1 C s + 45 0.548196 10 C s 49 0.489827 11 H s + 38 0.486863 9 H s 21 -0.480803 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.165020D+00 + MO Center= 2.7D-01, -2.3D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.744253 2 C px 30 -1.662943 6 C s + 31 1.416793 6 C px 18 1.364322 2 C pz + 17 -1.319900 2 C py 35 -0.742016 7 H s + 37 -0.734950 8 H s 15 0.723058 2 C s + 33 0.683720 6 C pz 45 0.681779 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.422370D+00 + MO Center= 4.8D-01, -3.1D-01, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.277253 6 C s 26 -1.247208 6 C s + 11 -0.933376 2 C s 15 0.898124 2 C s + 16 -0.781397 2 C px 37 -0.610972 8 H s + 35 -0.604940 7 H s 2 -0.542167 1 C s + 41 -0.542417 10 C s 45 0.522288 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.518221D+00 + MO Center= 6.6D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.096829 2 C py 32 -2.201168 6 C py + 16 2.165567 2 C px 31 -1.495888 6 C px + 45 -1.394906 10 C s 18 -1.355487 2 C pz + 6 1.345148 1 C s 33 0.974618 6 C pz + 7 0.859367 1 C px 35 -0.752554 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743180D+00 + MO Center= 4.3D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.737932 6 C s 6 -1.934324 1 C s + 45 -1.870598 10 C s 15 -1.783882 2 C s + 16 -1.684534 2 C px 26 -1.314901 6 C s + 31 -0.957180 6 C px 2 0.942572 1 C s + 41 0.946427 10 C s 18 -0.787163 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.913061D+00 + MO Center= 3.8D-02, -1.0D-01, 1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.955978 2 C s 45 -2.682997 10 C s + 6 -2.651309 1 C s 30 -2.204837 6 C s + 11 -1.626172 2 C s 41 0.959274 10 C s + 2 0.947789 1 C s 7 -0.612572 1 C px + 31 0.598212 6 C px 24 0.491736 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.033312D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.043947 1 C s 45 -4.032887 10 C s + 17 2.256560 2 C py 16 1.583296 2 C px + 2 -1.491790 1 C s 41 1.487973 10 C s + 18 -0.983910 2 C pz 32 -0.875863 6 C py + 7 0.756192 1 C px 47 0.743631 10 C py + + + center of mass + -------------- + x = 0.16035059 y = -0.23713065 z = 0.08054271 + + moments of inertia (a.u.) + ------------------ + 216.786570468697 -23.603171488078 -24.577035512000 + -23.603171488078 251.004786504326 78.748673657030 + -24.577035512000 78.748673657030 341.379206780831 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161422 -2.048783 -2.048783 3.936144 + 1 0 1 0 0.070747 3.556442 3.556442 -7.042137 + 1 0 0 1 -0.085116 -1.017939 -1.017939 1.950762 + + 2 2 0 0 -19.129113 -70.767360 -70.767360 122.405607 + 2 1 1 0 0.323027 -7.285169 -7.285169 14.893366 + 2 1 0 1 0.201041 -7.434415 -7.434415 15.069871 + 2 0 2 0 -19.453518 -61.171752 -61.171752 102.889986 + 2 0 1 1 -0.771237 24.672919 24.672919 -50.117075 + 2 0 0 2 -20.396994 -32.176888 -32.176888 43.956781 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.243661 -1.581570 0.346933 0.001028 0.000599 -0.000471 + 2 C 0.323939 -0.312864 0.174318 0.000879 -0.000176 0.000815 + 3 H -2.980132 -2.005058 -1.555730 -0.001270 -0.000602 -0.002414 + 4 H -3.617852 -0.319115 1.272313 -0.001665 0.001753 0.000906 + 5 H -2.134387 -3.350494 1.421677 0.000654 -0.001559 0.000888 + 6 C 2.408560 -1.297491 1.194822 0.001047 0.000063 -0.000024 + 7 H 2.360475 -3.071765 2.224602 -0.001064 -0.000234 -0.000031 + 8 H 4.223582 -0.353919 1.022863 -0.000018 0.001054 -0.000907 + 9 H -0.275013 1.804848 -3.244588 -0.000886 -0.002382 -0.002444 + 10 C 0.354885 2.150960 -1.287821 0.001049 -0.000046 0.001593 + 11 H -0.957087 3.521550 -0.430227 -0.001554 0.001274 0.001666 + 12 H 2.254219 2.977609 -1.329661 0.001800 0.000257 0.000422 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 9 energy= -156.373114 + string: sum0,sum0_old= 2.1272931869678905E-003 3.1147774246736482E-003 1 T 1.0000000000000000 4 + string: gmax,grms,xrms,xmax= 1.6313343991252519E-002 2.4308738637735762E-003 1.2808864259751368E-002 0.21687369097528497 +@zts 4 0.012809 0.216874 -156.3659875 -156.3720810 -156.3732425 -156.3659875 -156.3712589 85.6 + string: Path Energy # 4 + string: 1 -156.36598746779262 + string: 2 -156.36899230285644 + string: 3 -156.37081344582083 + string: 4 -156.37135487140199 + string: 5 -156.37170847051186 + string: 6 -156.37208098946957 + string: 7 -156.37246605493777 + string: 8 -156.37282821145004 + string: 9 -156.37311434043147 + string: 10 -156.37324254913509 + string: iteration # 5 + string: Fixed Point step + string: = 3.0974498682824497E-004 + string: = 2.1856360450042906E-003 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 85.7 + Time prior to 1st pass: 85.7 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3690371260 -2.76D+02 1.01D-04 2.55D-05 85.7 + d= 0,ls=0.0,diis 2 -156.3690419175 -4.79D-06 3.73D-05 2.38D-06 85.8 + d= 0,ls=0.0,diis 3 -156.3690420092 -9.17D-08 1.71D-05 1.85D-06 85.8 + d= 0,ls=0.0,diis 4 -156.3690422367 -2.27D-07 1.59D-06 2.01D-09 85.9 + + + Total DFT energy = -156.369042236681 + One electron energy = -445.629883884392 + Coulomb energy = 194.089019479249 + Exchange-Corr. energy = -24.599306383603 + Nuclear repulsion energy = 119.771128552064 + + Numeric. integr. density = 31.999990853829 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012719D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985363 2 C s 11 0.110209 2 C s + 15 -0.096103 2 C s 30 0.033567 6 C s + 1 -0.027166 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011409D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981075 1 C s 2 0.112225 1 C s + 40 -0.099166 10 C s 6 -0.095130 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011141D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981036 10 C s 41 0.111861 10 C s + 1 0.097835 1 C s 45 -0.093281 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009907D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985171 6 C s 26 0.106588 6 C s + 30 -0.081624 6 C s 15 0.025676 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.064407D-01 + MO Center= 1.3D-01, -1.1D-01, 5.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332533 2 C s 45 0.247160 10 C s + 6 0.229098 1 C s 30 0.195714 6 C s + 11 0.171078 2 C s 10 -0.162457 2 C s + 26 0.112216 6 C s 40 -0.103323 10 C s + 41 0.102203 10 C s 25 -0.101593 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.907450D-01 + MO Center= -5.7D-01, -9.4D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.509768 1 C s 45 -0.408194 10 C s + 1 -0.166464 1 C s 2 0.157273 1 C s + 40 0.133032 10 C s 41 -0.124861 10 C s + 12 -0.100741 2 C px 23 0.101117 5 H s + 13 -0.100226 2 C py 19 0.093872 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.783818D-01 + MO Center= 5.1D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414801 6 C s 45 -0.354028 10 C s + 6 -0.212712 1 C s 26 0.172624 6 C s + 25 -0.164146 6 C s 12 0.151848 2 C px + 40 0.115361 10 C s 41 -0.110419 10 C s + 13 -0.097679 2 C py 34 0.097591 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.176612D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470950 2 C s 30 -0.279099 6 C s + 45 -0.198872 10 C s 6 -0.186864 1 C s + 27 -0.179906 6 C px 3 0.146414 1 C px + 43 -0.142945 10 C py 11 0.137684 2 C s + 10 -0.134316 2 C s 36 -0.125881 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.513543D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.223711 6 C py 3 -0.163993 1 C px + 34 -0.157353 7 H s 32 0.141157 6 C py + 13 0.137430 2 C py 36 0.135898 8 H s + 12 0.131941 2 C px 35 -0.126605 7 H s + 43 -0.126197 10 C py 27 0.121969 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.439486D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.189388 6 C px 4 0.185828 1 C py + 42 -0.180402 10 C px 12 -0.179202 2 C px + 23 -0.149715 5 H s 51 -0.150208 12 H s + 30 0.138711 6 C s 43 -0.136673 10 C py + 8 0.132087 1 C py 46 -0.132555 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.362805D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.235588 10 C pz 38 -0.170343 9 H s + 48 0.169393 10 C pz 5 0.156299 1 C pz + 39 -0.151107 9 H s 4 0.146398 1 C py + 21 0.129458 4 H s 49 0.128042 11 H s + 43 0.123759 10 C py 22 0.117688 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.880765D-01 + MO Center= -8.6D-01, -2.2D-02, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.279191 1 C pz 9 0.222989 1 C pz + 19 -0.193485 3 H s 44 -0.187486 10 C pz + 20 -0.178873 3 H s 21 0.151615 4 H s + 48 -0.150240 10 C pz 38 0.147053 9 H s + 43 -0.147297 10 C py 49 -0.140396 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.702019D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209103 1 C py 23 -0.195956 5 H s + 27 -0.195224 6 C px 24 -0.183486 5 H s + 8 0.170189 1 C py 3 -0.167923 1 C px + 42 0.144629 10 C px 36 -0.143397 8 H s + 5 -0.142562 1 C pz 37 -0.142860 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.592439D-01 + MO Center= 2.1D-01, 5.4D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271261 10 C px 12 -0.231132 2 C px + 46 0.226068 10 C px 51 0.183177 12 H s + 52 0.182525 12 H s 3 0.177131 1 C px + 27 0.156944 6 C px 50 -0.144487 11 H s + 16 -0.143043 2 C px 7 0.136532 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.328087D-01 + MO Center= 2.9D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.254591 2 C py 43 -0.216764 10 C py + 17 0.177124 2 C py 3 -0.173567 1 C px + 44 0.171726 10 C pz 47 -0.166496 10 C py + 35 0.164992 7 H s 4 -0.159047 1 C py + 28 -0.152361 6 C py 34 0.148736 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407754D-01 + MO Center= 6.0D-01, -3.8D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329080 6 C pz 29 0.302939 6 C pz + 18 0.283059 2 C pz 14 0.273782 2 C pz + 32 0.184924 6 C py 28 0.174214 6 C py + 13 0.135365 2 C py 17 0.134849 2 C py + 39 0.132541 9 H s 20 0.127492 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.743830D-02 + MO Center= 5.2D-01, -3.7D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.550818 6 C pz 18 0.538079 2 C pz + 20 0.340602 3 H s 14 0.327310 2 C pz + 32 -0.320359 6 C py 17 0.296361 2 C py + 29 -0.289834 6 C pz 39 0.290004 9 H s + 22 -0.210887 4 H s 50 -0.199525 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.176895D-01 + MO Center= -2.4D-01, 7.5D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.233096 1 C s 45 1.221923 10 C s + 22 -0.665219 4 H s 39 -0.658409 9 H s + 50 -0.644267 11 H s 30 0.637024 6 C s + 52 -0.640135 12 H s 20 -0.628616 3 H s + 24 -0.630863 5 H s 37 -0.531253 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.548428D-01 + MO Center= -1.9D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.858755 12 H s 46 -0.797301 10 C px + 24 0.785492 5 H s 50 -0.680004 11 H s + 39 -0.659914 9 H s 22 -0.576105 4 H s + 37 0.568240 8 H s 8 0.479022 1 C py + 20 -0.460028 3 H s 30 -0.448611 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.680731D-01 + MO Center= 5.2D-01, -5.6D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.032383 7 H s 37 -0.904096 8 H s + 24 0.702188 5 H s 32 0.679658 6 C py + 8 0.609572 1 C py 52 -0.471082 12 H s + 22 -0.410752 4 H s 50 0.398990 11 H s + 6 0.388263 1 C s 46 0.385277 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.828414D-01 + MO Center= -7.3D-01, 8.5D-02, -2.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.779655 1 C s 45 -1.524703 10 C s + 20 -0.852323 3 H s 22 -0.855955 4 H s + 39 0.775569 9 H s 24 -0.746644 5 H s + 50 0.701625 11 H s 52 0.699322 12 H s + 7 -0.312409 1 C px 37 0.234053 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.898166D-01 + MO Center= 3.9D-02, -6.1D-02, -2.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.072442 6 C s 39 0.898205 9 H s + 37 -0.710131 8 H s 20 0.684642 3 H s + 50 -0.684671 11 H s 22 -0.668998 4 H s + 35 -0.635425 7 H s 48 0.605144 10 C pz + 45 -0.587487 10 C s 8 0.530563 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.992945D-01 + MO Center= 2.7D-01, -2.2D-01, 3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.462597 6 C s 35 -0.895571 7 H s + 45 -0.811648 10 C s 37 -0.793625 8 H s + 22 0.703844 4 H s 9 -0.665666 1 C pz + 52 0.648648 12 H s 20 -0.632848 3 H s + 50 0.613096 11 H s 6 -0.531741 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.074635D-01 + MO Center= -8.3D-01, 2.9D-01, -5.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.071244 3 H s 39 -1.025527 9 H s + 50 0.993778 11 H s 9 0.842189 1 C pz + 22 -0.838848 4 H s 48 -0.804461 10 C pz + 47 -0.521536 10 C py 8 0.324651 1 C py + 45 -0.268339 10 C s 52 0.261582 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.348406D-01 + MO Center= 2.0D-01, -1.9D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.068438 5 H s 52 -1.007735 12 H s + 35 -0.815188 7 H s 46 0.813638 10 C px + 8 0.685197 1 C py 37 0.682326 8 H s + 22 -0.609880 4 H s 45 0.598808 10 C s + 50 0.566711 11 H s 32 -0.472618 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.543153D-01 + MO Center= -2.5D-01, -4.0D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.845914 2 C s 6 -1.110207 1 C s + 45 -1.066631 10 C s 7 -0.999169 1 C px + 47 0.972616 10 C py 30 -0.727839 6 C s + 16 -0.609791 2 C px 8 -0.526421 1 C py + 46 0.370264 10 C px 48 -0.364631 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.443211D-01 + MO Center= 3.0D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.776998 2 C py 16 1.341819 2 C px + 7 1.264670 1 C px 32 -1.213090 6 C py + 45 -1.205703 10 C s 37 1.154073 8 H s + 47 1.131166 10 C py 6 1.117110 1 C s + 35 -1.097727 7 H s 18 -0.764750 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.327841D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.917324 6 C s 16 -2.583876 2 C px + 31 -2.428654 6 C px 15 -2.330160 2 C s + 17 1.272874 2 C py 32 1.169604 6 C py + 18 -1.142504 2 C pz 33 -0.978316 6 C pz + 8 -0.848868 1 C py 46 0.810526 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.504381D-01 + MO Center= -4.0D-01, 1.0D-01, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.590000 10 C px 8 0.573260 1 C py + 42 0.463723 10 C px 4 -0.453671 1 C py + 9 -0.369804 1 C pz 23 0.363653 5 H s + 51 0.355071 12 H s 47 -0.346951 10 C py + 15 -0.304706 2 C s 27 -0.301504 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.899717D-01 + MO Center= -3.9D-01, -5.8D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078910 1 C px 3 -0.707954 1 C px + 16 0.652000 2 C px 32 -0.560746 6 C py + 46 -0.444034 10 C px 31 -0.409281 6 C px + 6 0.366845 1 C s 48 -0.347815 10 C pz + 27 0.325904 6 C px 15 -0.302496 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.055483D-01 + MO Center= 4.1D-01, -1.3D-02, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.857529 10 C py 29 -0.601606 6 C pz + 9 0.567089 1 C pz 33 0.550307 6 C pz + 43 -0.470954 10 C py 17 0.406046 2 C py + 14 -0.373992 2 C pz 16 -0.342935 2 C px + 49 -0.284116 11 H s 45 -0.273272 10 C s + + Vector 32 Occ=0.000000D+00 E= 7.171858D-01 + MO Center= 1.8D-01, 1.9D-01, -1.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.684364 2 C px 47 -0.668496 10 C py + 48 0.657225 10 C pz 8 0.611340 1 C py + 15 -0.570007 2 C s 43 0.485910 10 C py + 44 -0.481134 10 C pz 7 0.477032 1 C px + 30 -0.418315 6 C s 18 0.407651 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.684026D-01 + MO Center= -2.9D-01, 1.5D-01, -9.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.926527 10 C pz 9 -0.739423 1 C pz + 47 0.613835 10 C py 44 -0.584951 10 C pz + 8 -0.580456 1 C py 5 0.457173 1 C pz + 19 -0.341718 3 H s 38 0.339751 9 H s + 4 0.318198 1 C py 21 0.310137 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.157038D-01 + MO Center= 5.9D-01, -2.3D-01, 3.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.681041 6 C pz 29 -0.601163 6 C pz + 17 -0.577463 2 C py 16 0.536710 2 C px + 32 0.539085 6 C py 30 -0.513793 6 C s + 28 -0.479576 6 C py 48 -0.466074 10 C pz + 9 -0.322411 1 C pz 14 0.324021 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.416381D-01 + MO Center= 3.8D-01, -5.7D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.817228 2 C px 17 0.766458 2 C py + 13 -0.649495 2 C py 47 0.630765 10 C py + 30 -0.532533 6 C s 8 0.507730 1 C py + 34 0.467775 7 H s 48 -0.443576 10 C pz + 9 -0.396468 1 C pz 51 -0.381122 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.519215D-01 + MO Center= 9.2D-01, -4.8D-01, 4.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.645979 8 H s 7 0.633952 1 C px + 12 -0.586623 2 C px 31 0.497313 6 C px + 30 0.457416 6 C s 16 0.454060 2 C px + 17 0.446924 2 C py 34 -0.441165 7 H s + 27 -0.414618 6 C px 46 0.344920 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.808283D-01 + MO Center= -9.7D-02, -3.3D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.532891 2 C pz 9 -1.005195 1 C pz + 16 0.984747 2 C px 30 -0.929023 6 C s + 45 0.728759 10 C s 46 -0.688803 10 C px + 14 -0.629425 2 C pz 6 0.563725 1 C s + 17 -0.530472 2 C py 7 -0.483420 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.328003D-01 + MO Center= -1.8D-01, -2.0D-02, -8.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.189073 1 C py 16 1.168131 2 C px + 17 -1.086516 2 C py 48 1.002999 10 C pz + 30 -0.875659 6 C s 46 -0.820964 10 C px + 9 0.724765 1 C pz 47 0.722728 10 C py + 22 -0.706750 4 H s 50 -0.706303 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.746974D-01 + MO Center= -6.5D-01, 2.0D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915250 2 C px 30 -0.818999 6 C s + 18 0.697237 2 C pz 20 -0.559240 3 H s + 9 -0.554264 1 C pz 8 0.532698 1 C py + 19 0.530518 3 H s 17 -0.503228 2 C py + 38 0.483167 9 H s 21 0.470999 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.925072D-01 + MO Center= 1.9D-01, 9.3D-02, -7.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.424638 10 C px 17 -1.013814 2 C py + 16 -0.925755 2 C px 52 -0.894959 12 H s + 6 -0.776532 1 C s 9 -0.769182 1 C pz + 8 0.761007 1 C py 24 0.698977 5 H s + 37 -0.692386 8 H s 42 -0.683854 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.041648D+00 + MO Center= -6.0D-01, -3.8D-02, -2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.824801 3 H s 18 0.702419 2 C pz + 19 -0.634062 3 H s 37 -0.532367 8 H s + 50 -0.526611 11 H s 39 0.522612 9 H s + 21 0.512798 4 H s 31 0.486613 6 C px + 49 0.486214 11 H s 22 -0.473903 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.055587D+00 + MO Center= 6.4D-01, -4.6D-01, 4.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.381785 6 C py 35 1.227338 7 H s + 37 -1.221725 8 H s 31 0.878880 6 C px + 46 -0.787229 10 C px 22 0.765456 4 H s + 28 -0.683092 6 C py 8 -0.594662 1 C py + 52 0.548038 12 H s 33 -0.542236 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.083570D+00 + MO Center= -4.6D-01, 3.5D-01, -7.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.125845 9 H s 20 -0.908113 3 H s + 38 -0.740799 9 H s 50 -0.723075 11 H s + 22 0.670391 4 H s 19 0.548380 3 H s + 48 0.481096 10 C pz 9 -0.442894 1 C pz + 44 -0.416989 10 C pz 49 0.418789 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.087617D+00 + MO Center= -4.6D-01, -1.8D-01, 1.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.804218 5 H s 24 -0.604277 5 H s + 32 -0.590641 6 C py 51 -0.569091 12 H s + 46 0.509321 10 C px 31 -0.495395 6 C px + 49 0.496204 11 H s 21 -0.485819 4 H s + 22 0.479848 4 H s 50 -0.450781 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115210D+00 + MO Center= 6.9D-02, -2.4D-01, 1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.044367 5 H s 23 -0.730031 5 H s + 51 -0.733524 12 H s 52 0.719496 12 H s + 35 -0.610909 7 H s 30 0.556444 6 C s + 37 -0.516126 8 H s 6 -0.512110 1 C s + 31 0.489307 6 C px 16 -0.383585 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.145527D+00 + MO Center= -5.4D-02, 5.0D-01, -3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.040956 10 C py 52 -0.976755 12 H s + 17 0.739140 2 C py 16 -0.656698 2 C px + 6 -0.605556 1 C s 31 -0.603292 6 C px + 50 -0.593789 11 H s 46 0.588091 10 C px + 24 0.572014 5 H s 18 -0.537282 2 C pz + + Vector 47 Occ=0.000000D+00 E= 1.163171D+00 + MO Center= -2.3D-02, -2.8D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.594871 2 C px 30 -1.572003 6 C s + 31 1.358639 6 C px 17 -1.267143 2 C py + 18 1.117030 2 C pz 45 0.868434 10 C s + 8 0.792216 1 C py 35 -0.712709 7 H s + 15 0.637734 2 C s 12 -0.631337 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.429022D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.337214 6 C s 26 -1.263737 6 C s + 11 -0.926883 2 C s 15 0.874918 2 C s + 16 -0.848828 2 C px 37 -0.627964 8 H s + 35 -0.598644 7 H s 2 -0.548985 1 C s + 45 0.538561 10 C s 41 -0.525788 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515532D+00 + MO Center= 6.6D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.076298 2 C py 32 -2.265169 6 C py + 16 2.227331 2 C px 45 -1.586893 10 C s + 31 -1.438156 6 C px 18 -1.338493 2 C pz + 6 1.298787 1 C s 33 1.041223 6 C pz + 7 0.818445 1 C px 35 -0.820881 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752215D+00 + MO Center= 4.2D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.605836 6 C s 6 -2.188899 1 C s + 16 -1.812743 2 C px 45 -1.771097 10 C s + 15 -1.625595 2 C s 26 -1.281131 6 C s + 2 0.987152 1 C s 41 0.974084 10 C s + 31 -0.825666 6 C px 32 0.732086 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.903740D+00 + MO Center= 1.4D-01, -2.6D-03, 3.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.096928 2 C s 45 -2.929522 10 C s + 30 -2.395117 6 C s 6 -2.232147 1 C s + 11 -1.652871 2 C s 41 1.037945 10 C s + 2 0.781686 1 C s 31 0.643566 6 C px + 47 0.565009 10 C py 7 -0.544270 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.043773D+00 + MO Center= -5.8D-01, 8.0D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.253916 1 C s 45 -3.824743 10 C s + 17 2.172408 2 C py 16 1.652820 2 C px + 2 -1.556369 1 C s 41 1.438488 10 C s + 18 -0.863500 2 C pz 7 0.799597 1 C px + 32 -0.793793 6 C py 47 0.760683 10 C py + + + center of mass + -------------- + x = 0.16168007 y = -0.23630543 z = 0.10933092 + + moments of inertia (a.u.) + ------------------ + 209.641525757805 -22.961961287939 -22.021927169973 + -22.961961287939 248.639254683082 74.745695858511 + -22.021927169973 74.745695858511 340.960428708020 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157970 -2.111051 -2.111051 4.064131 + 1 0 1 0 0.046132 3.594712 3.594712 -7.143292 + 1 0 0 1 -0.111099 -1.421828 -1.421828 2.732556 + + 2 2 0 0 -19.142525 -71.428497 -71.428497 123.714469 + 2 1 1 0 0.362994 -7.098452 -7.098452 14.559898 + 2 1 0 1 0.056031 -6.693073 -6.693073 13.442178 + 2 0 2 0 -19.450151 -60.241095 -60.241095 101.032040 + 2 0 1 1 -0.558055 23.482244 23.482244 -47.522544 + 2 0 0 2 -20.496469 -30.795355 -30.795355 41.094241 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.263575 -1.551085 0.361661 -0.000751 0.000515 -0.002114 + 2 C 0.304186 -0.282711 0.275030 -0.000514 0.001280 -0.001075 + 3 H -2.892232 -2.081912 -1.552969 -0.002114 -0.001183 -0.001773 + 4 H -3.694557 -0.261963 1.132589 -0.000219 0.000721 -0.000999 + 5 H -2.188095 -3.258518 1.518110 0.001857 0.001306 -0.000911 + 6 C 2.420540 -1.317909 1.148466 0.000064 -0.000003 -0.005670 + 7 H 2.403982 -3.088977 2.167232 -0.002315 0.003572 -0.000100 + 8 H 4.217233 -0.356585 0.902853 -0.000873 0.002037 -0.002473 + 9 H 0.028366 1.455697 -3.147778 0.005740 -0.016002 0.005789 + 10 C 0.373425 2.135636 -1.218147 -0.001203 0.002532 0.001408 + 11 H -1.046057 3.496822 -0.535331 0.000641 0.003743 0.007963 + 12 H 2.228035 3.048557 -1.154211 -0.000313 0.001483 -0.000045 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 2 energy= -156.369042 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 86.1 + Time prior to 1st pass: 86.1 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3709680225 -2.76D+02 2.43D-04 1.47D-04 86.2 + d= 0,ls=0.0,diis 2 -156.3709943389 -2.63D-05 9.12D-05 1.18D-05 86.2 + d= 0,ls=0.0,diis 3 -156.3709946102 -2.71D-07 4.46D-05 1.08D-05 86.2 + d= 0,ls=0.0,diis 4 -156.3709959018 -1.29D-06 8.91D-06 2.37D-07 86.3 + d= 0,ls=0.0,diis 5 -156.3709959299 -2.82D-08 2.60D-06 3.29D-08 86.3 + + + Total DFT energy = -156.370995929929 + One electron energy = -444.977638360138 + Coulomb energy = 193.755978825466 + Exchange-Corr. energy = -24.587311809293 + Nuclear repulsion energy = 119.437975414036 + + Numeric. integr. density = 31.999993108306 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012852D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985399 2 C s 11 0.110100 2 C s + 15 -0.095502 2 C s 30 0.033287 6 C s + 1 -0.025483 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011475D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979783 1 C s 2 0.112059 1 C s + 40 -0.111650 10 C s 6 -0.094755 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011238D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.979683 10 C s 41 0.111597 10 C s + 1 0.110360 1 C s 45 -0.092677 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010075D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985145 6 C s 26 0.106521 6 C s + 30 -0.081324 6 C s 15 0.025620 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.044407D-01 + MO Center= 1.3D-01, -1.2D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332109 2 C s 45 0.244183 10 C s + 6 0.232463 1 C s 30 0.198169 6 C s + 11 0.171243 2 C s 10 -0.162191 2 C s + 26 0.112966 6 C s 25 -0.102341 6 C s + 40 -0.102090 10 C s 41 0.101205 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.896215D-01 + MO Center= -5.6D-01, -6.9D-02, -1.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.505056 1 C s 45 -0.413144 10 C s + 1 -0.165114 1 C s 2 0.156067 1 C s + 40 0.134732 10 C s 41 -0.126591 10 C s + 23 0.100145 5 H s 12 -0.099264 2 C px + 13 -0.099612 2 C py 19 0.093085 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.781922D-01 + MO Center= 4.9D-01, -1.2D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414771 6 C s 45 -0.353284 10 C s + 6 -0.219646 1 C s 26 0.171961 6 C s + 25 -0.163372 6 C s 12 0.152038 2 C px + 40 0.115043 10 C s 41 -0.110081 10 C s + 34 0.096399 7 H s 13 -0.095144 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.176668D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470378 2 C s 30 -0.281473 6 C s + 45 -0.193951 10 C s 6 -0.187375 1 C s + 27 -0.179470 6 C px 3 0.143894 1 C px + 43 -0.141098 10 C py 11 0.138289 2 C s + 10 -0.134704 2 C s 36 -0.125176 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.513846D-01 + MO Center= 4.7D-01, -3.2D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.228371 6 C py 3 -0.167277 1 C px + 34 -0.158879 7 H s 32 0.145689 6 C py + 13 0.143132 2 C py 36 0.136335 8 H s + 12 0.132214 2 C px 35 -0.127570 7 H s + 42 0.123257 10 C px 27 0.121381 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.430821D-01 + MO Center= 1.6D-01, -1.7D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.194843 1 C py 27 0.192376 6 C px + 42 -0.180317 10 C px 12 -0.175666 2 C px + 23 -0.153822 5 H s 51 -0.148812 12 H s + 8 0.139264 1 C py 30 0.134998 6 C s + 46 -0.132879 10 C px 43 -0.131092 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.333178D-01 + MO Center= -4.7D-01, 2.8D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.225584 10 C pz 5 0.179587 1 C pz + 48 0.164500 10 C pz 38 -0.162171 9 H s + 39 -0.146312 9 H s 4 0.136077 1 C py + 43 0.134529 10 C py 9 0.131592 1 C pz + 49 0.131549 11 H s 21 0.128126 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.860662D-01 + MO Center= -8.1D-01, 6.9D-02, -3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.266844 1 C pz 9 0.213530 1 C pz + 44 -0.202415 10 C pz 19 -0.185495 3 H s + 20 -0.171377 3 H s 48 -0.161888 10 C pz + 38 0.155705 9 H s 21 0.152644 4 H s + 43 -0.149675 10 C py 49 -0.144151 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.699790D-01 + MO Center= -2.7D-01, -5.0D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206913 1 C py 23 -0.194606 5 H s + 27 -0.184976 6 C px 24 -0.182911 5 H s + 8 0.167583 1 C py 42 0.162223 10 C px + 3 -0.156182 1 C px 5 -0.146254 1 C pz + 36 -0.142262 8 H s 37 -0.140081 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.617974D-01 + MO Center= 2.1D-01, 4.6D-01, -2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.258902 10 C px 12 -0.229642 2 C px + 46 0.216220 10 C px 3 0.175417 1 C px + 51 0.170239 12 H s 52 0.166628 12 H s + 27 0.164510 6 C px 16 -0.142924 2 C px + 50 -0.143324 11 H s 7 0.135159 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.328041D-01 + MO Center= 2.7D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.246209 2 C py 43 -0.217903 10 C py + 3 -0.185978 1 C px 17 0.170883 2 C py + 47 -0.168721 10 C py 4 -0.160583 1 C py + 35 0.158009 7 H s 44 0.157139 10 C pz + 28 -0.146581 6 C py 37 -0.144110 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.412013D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331487 6 C pz 29 0.305309 6 C pz + 18 0.278579 2 C pz 14 0.269500 2 C pz + 32 0.180535 6 C py 28 0.169302 6 C py + 13 0.143374 2 C py 17 0.141262 2 C py + 39 0.131010 9 H s 20 0.127145 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.622803D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.553877 6 C pz 18 0.528865 2 C pz + 20 0.327162 3 H s 14 0.324620 2 C pz + 32 -0.311762 6 C py 17 0.301672 2 C py + 39 0.295204 9 H s 29 -0.293008 6 C pz + 22 -0.214626 4 H s 50 -0.202315 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.175381D-01 + MO Center= -2.1D-01, 5.6D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.234904 1 C s 45 1.208428 10 C s + 22 -0.658198 4 H s 52 -0.660345 12 H s + 24 -0.647626 5 H s 30 0.648806 6 C s + 50 -0.634537 11 H s 39 -0.626805 9 H s + 20 -0.619102 3 H s 37 -0.542006 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.556071D-01 + MO Center= -6.2D-02, 2.0D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.844622 12 H s 46 -0.796607 10 C px + 24 0.740435 5 H s 50 -0.684946 11 H s + 39 -0.649525 9 H s 22 -0.628104 4 H s + 37 0.580230 8 H s 20 -0.516156 3 H s + 8 0.478181 1 C py 30 -0.454787 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.669388D-01 + MO Center= 5.1D-01, -5.7D-01, 4.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.043307 7 H s 37 -0.884414 8 H s + 32 0.682648 6 C py 24 0.672616 5 H s + 8 0.585257 1 C py 52 -0.450124 12 H s + 6 0.432590 1 C s 45 -0.407002 10 C s + 22 -0.403319 4 H s 50 0.387996 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.825096D-01 + MO Center= -6.9D-01, 7.9D-02, -3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.746454 1 C s 45 -1.550858 10 C s + 20 -0.834279 3 H s 24 -0.807236 5 H s + 39 0.788995 9 H s 22 -0.780503 4 H s + 50 0.723616 11 H s 52 0.695064 12 H s + 7 -0.286712 1 C px 47 -0.245493 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.895040D-01 + MO Center= 1.7D-01, -1.2D-01, -1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.171638 6 C s 39 0.859154 9 H s + 37 -0.757884 8 H s 35 -0.692865 7 H s + 45 -0.671105 10 C s 20 0.638720 3 H s + 22 -0.640233 4 H s 50 -0.598394 11 H s + 48 0.557575 10 C pz 8 0.520111 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.987381D-01 + MO Center= 5.1D-02, -2.6D-01, 2.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.362143 6 C s 35 -0.843290 7 H s + 22 0.761421 4 H s 9 -0.746853 1 C pz + 20 -0.734586 3 H s 37 -0.717775 8 H s + 45 -0.715750 10 C s 50 0.611389 11 H s + 52 0.578550 12 H s 6 -0.508659 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.057906D-01 + MO Center= -7.9D-01, 3.9D-01, -5.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.038071 9 H s 50 1.041180 11 H s + 20 0.993641 3 H s 22 -0.844582 4 H s + 48 -0.820939 10 C pz 9 0.774663 1 C pz + 47 -0.546788 10 C py 8 0.356317 1 C py + 45 -0.244658 10 C s 52 0.239902 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.343285D-01 + MO Center= 2.2D-01, -1.3D-01, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.040501 5 H s 52 -1.036833 12 H s + 46 0.827185 10 C px 35 -0.772787 7 H s + 37 0.703650 8 H s 8 0.677636 1 C py + 22 -0.596702 4 H s 45 0.556395 10 C s + 50 0.543807 11 H s 32 -0.468067 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.514570D-01 + MO Center= -2.5D-01, -3.6D-02, -9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.816502 2 C s 6 -1.120633 1 C s + 45 -1.043178 10 C s 7 -0.993399 1 C px + 47 0.944983 10 C py 30 -0.714651 6 C s + 16 -0.609095 2 C px 8 -0.513689 1 C py + 48 -0.388249 10 C pz 18 -0.360452 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.434682D-01 + MO Center= 3.0D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.768500 2 C py 16 1.301757 2 C px + 7 1.256533 1 C px 32 -1.194366 6 C py + 45 -1.159993 10 C s 37 1.147881 8 H s + 47 1.114395 10 C py 6 1.096026 1 C s + 35 -1.091928 7 H s 18 -0.767865 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.318878D-01 + MO Center= 1.1D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.894853 6 C s 16 -2.571715 2 C px + 31 -2.402521 6 C px 15 -2.320310 2 C s + 17 1.237071 2 C py 32 1.171523 6 C py + 18 -1.153227 2 C pz 33 -0.995910 6 C pz + 8 -0.843509 1 C py 46 0.803828 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.511137D-01 + MO Center= -3.9D-01, 8.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.595168 10 C px 8 0.569265 1 C py + 42 0.462374 10 C px 4 -0.449236 1 C py + 9 -0.370154 1 C pz 23 0.365339 5 H s + 51 0.353268 12 H s 47 -0.320864 10 C py + 27 -0.312834 6 C px 15 -0.275723 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.914576D-01 + MO Center= -4.1D-01, -5.9D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.099750 1 C px 3 -0.716250 1 C px + 16 0.656814 2 C px 32 -0.579863 6 C py + 46 -0.451727 10 C px 31 -0.405622 6 C px + 6 0.367023 1 C s 48 -0.351070 10 C pz + 27 0.322274 6 C px 15 -0.288171 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.034853D-01 + MO Center= 4.0D-01, 2.8D-02, -1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.862393 10 C py 29 -0.590175 6 C pz + 9 0.551286 1 C pz 33 0.535955 6 C pz + 43 -0.492096 10 C py 17 0.401896 2 C py + 14 -0.371759 2 C pz 16 -0.353130 2 C px + 49 -0.290416 11 H s 15 0.286005 2 C s + + Vector 32 Occ=0.000000D+00 E= 7.148025D-01 + MO Center= 2.0D-01, 2.0D-01, -1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.687111 10 C pz 47 0.667686 10 C py + 16 -0.658159 2 C px 8 -0.598970 1 C py + 15 0.593190 2 C s 44 0.481915 10 C pz + 43 -0.478180 10 C py 7 -0.447345 1 C px + 18 -0.417753 2 C pz 30 0.402020 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.693552D-01 + MO Center= -3.4D-01, 1.2D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.911734 10 C pz 9 -0.792602 1 C pz + 8 -0.576864 1 C py 44 -0.567538 10 C pz + 47 0.567735 10 C py 5 0.480994 1 C pz + 19 -0.344660 3 H s 38 0.334237 9 H s + 4 0.329076 1 C py 21 0.310706 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.141165D-01 + MO Center= 6.4D-01, -2.7D-01, 3.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.746455 6 C pz 29 -0.653601 6 C pz + 32 0.515435 6 C py 17 -0.503918 2 C py + 28 -0.455867 6 C py 16 0.426625 2 C px + 48 -0.409832 10 C pz 30 -0.382426 6 C s + 14 0.347214 2 C pz 13 0.274152 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.404964D-01 + MO Center= 3.2D-01, -1.5D-01, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.846994 2 C py 16 0.722720 2 C px + 47 0.671152 10 C py 13 -0.643930 2 C py + 8 0.506572 1 C py 34 0.486386 7 H s + 48 -0.483587 10 C pz 7 0.427253 1 C px + 30 -0.404632 6 C s 51 -0.362823 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.497926D-01 + MO Center= 9.4D-01, -5.1D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.646637 8 H s 7 0.632759 1 C px + 12 -0.563560 2 C px 31 0.515821 6 C px + 30 0.499133 6 C s 34 -0.455219 7 H s + 17 0.438233 2 C py 27 -0.435861 6 C px + 16 0.378387 2 C px 46 0.377720 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.861948D-01 + MO Center= -8.0D-02, -2.0D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.487348 2 C pz 16 1.179048 2 C px + 30 -1.056907 6 C s 9 -1.028630 1 C pz + 46 -0.758375 10 C px 45 0.733862 10 C s + 6 0.627897 1 C s 14 -0.575005 2 C pz + 17 -0.471338 2 C py 20 -0.466477 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.326082D-01 + MO Center= -1.8D-01, -1.3D-02, -8.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.160327 1 C py 16 1.141483 2 C px + 17 -1.041263 2 C py 48 0.994627 10 C pz + 30 -0.832849 6 C s 46 -0.820363 10 C px + 9 0.766844 1 C pz 47 0.714619 10 C py + 22 -0.700980 4 H s 50 -0.698113 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.706806D-01 + MO Center= -6.3D-01, 8.1D-02, -3.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950524 2 C px 30 -0.817342 6 C s + 18 0.648668 2 C pz 19 0.518697 3 H s + 20 -0.505317 3 H s 8 0.502534 1 C py + 17 -0.493288 2 C py 38 0.492855 9 H s + 21 0.475067 4 H s 9 -0.464130 1 C pz + + Vector 40 Occ=0.000000D+00 E= 9.918572D-01 + MO Center= 1.6D-01, 2.1D-02, -4.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.384884 10 C px 17 -1.023599 2 C py + 16 -0.878437 2 C px 52 -0.856272 12 H s + 8 0.803461 1 C py 9 -0.767798 1 C pz + 6 -0.748853 1 C s 24 0.723383 5 H s + 37 -0.692266 8 H s 35 0.668564 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.040723D+00 + MO Center= -6.2D-01, 1.7D-02, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.799863 3 H s 18 0.714056 2 C pz + 19 -0.629300 3 H s 39 0.546515 9 H s + 50 -0.549140 11 H s 21 0.513209 4 H s + 49 0.499505 11 H s 38 -0.496123 9 H s + 22 -0.485791 4 H s 37 -0.471855 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.053325D+00 + MO Center= 7.1D-01, -4.8D-01, 4.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.413673 6 C py 35 1.253006 7 H s + 37 -1.229033 8 H s 31 0.873195 6 C px + 46 -0.776952 10 C px 22 0.724018 4 H s + 28 -0.701562 6 C py 8 -0.580834 1 C py + 33 -0.554018 6 C pz 52 0.529230 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.080291D+00 + MO Center= -6.8D-01, 3.8D-01, -7.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.110837 9 H s 20 -0.948583 3 H s + 50 -0.836258 11 H s 22 0.773005 4 H s + 38 -0.717804 9 H s 19 0.555114 3 H s + 9 -0.532826 1 C pz 48 0.520009 10 C pz + 49 0.516163 11 H s 21 -0.450879 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088335D+00 + MO Center= -3.1D-01, -2.8D-01, 1.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.849211 5 H s 24 -0.661796 5 H s + 51 -0.646822 12 H s 32 -0.559310 6 C py + 46 0.497093 10 C px 17 -0.484296 2 C py + 31 -0.472501 6 C px 16 -0.457254 2 C px + 7 -0.401911 1 C px 52 0.397505 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.112815D+00 + MO Center= 2.7D-01, -1.2D-01, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.974685 5 H s 52 0.841707 12 H s + 51 -0.788730 12 H s 23 -0.693776 5 H s + 35 -0.614344 7 H s 37 -0.592382 8 H s + 31 0.571495 6 C px 30 0.487927 6 C s + 6 -0.465663 1 C s 27 -0.382441 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.145016D+00 + MO Center= -3.8D-01, 4.6D-01, -4.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.955731 10 C py 52 -0.933334 12 H s + 24 0.668697 5 H s 8 0.646019 1 C py + 46 0.628261 10 C px 6 -0.600960 1 C s + 50 -0.577260 11 H s 38 0.520856 9 H s + 49 0.519828 11 H s 17 0.510064 2 C py + + Vector 47 Occ=0.000000D+00 E= 1.161523D+00 + MO Center= 9.6D-02, -2.7D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.672533 2 C px 30 -1.618761 6 C s + 31 1.405720 6 C px 17 -1.345192 2 C py + 18 1.211402 2 C pz 45 0.803545 10 C s + 35 -0.741595 7 H s 8 0.715226 1 C py + 15 0.680145 2 C s 37 -0.668675 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.426548D+00 + MO Center= 4.9D-01, -3.3D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.317597 6 C s 26 -1.257978 6 C s + 11 -0.928490 2 C s 15 0.872116 2 C s + 16 -0.831698 2 C px 37 -0.620669 8 H s + 35 -0.592021 7 H s 2 -0.543778 1 C s + 45 0.540310 10 C s 41 -0.535112 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515149D+00 + MO Center= 6.5D-01, -4.4D-01, 4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.052305 2 C py 32 -2.265508 6 C py + 16 2.206301 2 C px 45 -1.528248 10 C s + 31 -1.418116 6 C px 18 -1.318409 2 C pz + 6 1.274418 1 C s 33 1.026365 6 C pz + 7 0.819657 1 C px 35 -0.813459 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.747855D+00 + MO Center= 4.4D-01, -2.4D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.639655 6 C s 6 -2.121894 1 C s + 16 -1.810239 2 C px 45 -1.784392 10 C s + 15 -1.672792 2 C s 26 -1.290895 6 C s + 41 0.974707 10 C s 2 0.963120 1 C s + 31 -0.839258 6 C px 32 0.708705 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.908335D+00 + MO Center= 1.1D-01, -3.5D-02, 3.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.044206 2 C s 45 -2.848273 10 C s + 6 -2.372589 1 C s 30 -2.320655 6 C s + 11 -1.647476 2 C s 41 1.009939 10 C s + 2 0.837952 1 C s 31 0.623406 6 C px + 7 -0.571901 1 C px 47 0.532539 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.039811D+00 + MO Center= -5.7D-01, 1.1D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.167925 1 C s 45 -3.864490 10 C s + 17 2.164604 2 C py 16 1.631193 2 C px + 2 -1.541441 1 C s 41 1.451617 10 C s + 18 -0.886362 2 C pz 32 -0.832455 6 C py + 7 0.779996 1 C px 47 0.741233 10 C py + + + center of mass + -------------- + x = 0.16042135 y = -0.23384344 z = 0.11176061 + + moments of inertia (a.u.) + ------------------ + 211.688273189067 -22.822927216297 -22.841815852031 + -22.822927216297 250.315468349669 75.970769042869 + -22.841815852031 75.970769042869 342.125038737301 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156023 -2.081243 -2.081243 4.006463 + 1 0 1 0 0.045765 3.539235 3.539235 -7.032705 + 1 0 0 1 -0.119146 -1.446868 -1.446868 2.774591 + + 2 2 0 0 -19.135889 -71.548717 -71.548717 123.961544 + 2 1 1 0 0.316594 -7.049879 -7.049879 14.416352 + 2 1 0 1 0.084600 -6.938605 -6.938605 13.961810 + 2 0 2 0 -19.431200 -60.514124 -60.514124 101.597048 + 2 0 1 1 -0.632381 23.869867 23.869867 -48.372115 + 2 0 0 2 -20.505302 -31.197589 -31.197589 41.889876 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.266712 -1.553010 0.364752 -0.001295 0.000188 -0.001264 + 2 C 0.307069 -0.284571 0.275204 0.000250 0.001127 0.001725 + 3 H -2.888492 -2.064126 -1.560589 -0.001766 -0.000956 -0.003001 + 4 H -3.697112 -0.259909 1.142776 -0.001342 0.001912 -0.000507 + 5 H -2.192537 -3.272859 1.510546 0.001974 -0.000147 -0.000071 + 6 C 2.422111 -1.315025 1.172268 0.001219 -0.000238 -0.002525 + 7 H 2.413808 -3.109303 2.163531 -0.001759 0.000531 0.000019 + 8 H 4.220286 -0.353794 0.913228 -0.000164 0.002615 -0.002976 + 9 H -0.018185 1.551666 -3.185216 0.002929 -0.010959 0.002024 + 10 C 0.370018 2.141001 -1.229449 -0.000453 0.001796 0.001096 + 11 H -1.056417 3.496838 -0.550440 -0.000589 0.002971 0.004992 + 12 H 2.230204 3.048413 -1.155895 0.000996 0.001161 0.000488 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 3 energy= -156.370996 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 86.6 + Time prior to 1st pass: 86.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3716723876 -2.76D+02 3.65D-04 3.31D-04 86.6 + d= 0,ls=0.0,diis 2 -156.3717272874 -5.49D-05 1.52D-04 2.55D-05 86.7 + d= 0,ls=0.0,diis 3 -156.3717273514 -6.39D-08 7.96D-05 2.68D-05 86.7 + d= 0,ls=0.0,diis 4 -156.3717305735 -3.22D-06 1.76D-05 1.24D-06 86.7 + d= 0,ls=0.0,diis 5 -156.3717307402 -1.67D-07 2.71D-06 3.39D-08 86.8 + + + Total DFT energy = -156.371730740214 + One electron energy = -444.594158762068 + Coulomb energy = 193.559413275716 + Exchange-Corr. energy = -24.579308424350 + Nuclear repulsion energy = 119.242323170488 + + Numeric. integr. density = 32.000002909710 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012926D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985399 2 C s 11 0.110032 2 C s + 15 -0.095154 2 C s 30 0.033153 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011527D+01 + MO Center= -1.2D+00, -7.9D-01, 1.8D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.977911 1 C s 40 -0.127246 10 C s + 2 0.111843 1 C s 6 -0.094438 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011321D+01 + MO Center= 1.7D-01, 1.1D+00, -6.4D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.977774 10 C s 1 0.125969 1 C s + 41 0.111289 10 C s 45 -0.092150 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010165D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985139 6 C s 26 0.106495 6 C s + 30 -0.081240 6 C s 15 0.025653 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.033745D-01 + MO Center= 1.3D-01, -1.2D-01, 6.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331674 2 C s 45 0.242605 10 C s + 6 0.233814 1 C s 30 0.199883 6 C s + 11 0.171404 2 C s 10 -0.162091 2 C s + 26 0.113452 6 C s 25 -0.102841 6 C s + 40 -0.101372 10 C s 41 0.100589 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.888916D-01 + MO Center= -5.5D-01, -5.3D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.501952 1 C s 45 -0.416642 10 C s + 1 -0.164203 1 C s 2 0.155250 1 C s + 40 0.135902 10 C s 41 -0.127776 10 C s + 13 -0.099725 2 C py 23 0.099559 5 H s + 12 -0.097865 2 C px 19 0.092465 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.780857D-01 + MO Center= 4.8D-01, -1.2D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414879 6 C s 45 -0.351451 10 C s + 6 -0.225060 1 C s 26 0.171633 6 C s + 25 -0.162988 6 C s 12 0.152452 2 C px + 40 0.114436 10 C s 41 -0.109513 10 C s + 34 0.095834 7 H s 13 -0.093412 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.174871D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470151 2 C s 30 -0.282345 6 C s + 45 -0.192077 10 C s 6 -0.187473 1 C s + 27 -0.179087 6 C px 3 0.142726 1 C px + 43 -0.140100 10 C py 11 0.138584 2 C s + 10 -0.134890 2 C s 34 -0.125184 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.516031D-01 + MO Center= 4.8D-01, -3.1D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.228724 6 C py 3 -0.167589 1 C px + 34 -0.158812 7 H s 32 0.146576 6 C py + 13 0.144645 2 C py 36 0.136382 8 H s + 12 0.131329 2 C px 35 -0.127346 7 H s + 42 0.126681 10 C px 27 0.121884 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.425216D-01 + MO Center= 1.5D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197830 1 C py 27 0.192929 6 C px + 42 -0.180777 10 C px 12 -0.174304 2 C px + 23 -0.155101 5 H s 51 -0.148301 12 H s + 8 0.141748 1 C py 30 0.133881 6 C s + 46 -0.133385 10 C px 43 -0.127948 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.315775D-01 + MO Center= -5.1D-01, 2.5D-01, -3.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.219714 10 C pz 5 0.190562 1 C pz + 48 0.161304 10 C pz 38 -0.155804 9 H s + 39 -0.142182 9 H s 9 0.140072 1 C pz + 43 0.136009 10 C py 4 0.132413 1 C py + 49 0.132378 11 H s 14 0.129273 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.847695D-01 + MO Center= -7.9D-01, 1.3D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.258435 1 C pz 44 -0.211922 10 C pz + 9 0.207132 1 C pz 19 -0.179659 3 H s + 48 -0.169662 10 C pz 20 -0.165974 3 H s + 38 0.159558 9 H s 21 0.154142 4 H s + 43 -0.149253 10 C py 49 -0.147419 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.699192D-01 + MO Center= -2.1D-01, -4.4D-01, 2.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.204780 1 C py 23 -0.192466 5 H s + 24 -0.181312 5 H s 42 0.178856 10 C px + 27 -0.173228 6 C px 8 0.165105 1 C py + 5 -0.147442 1 C pz 3 -0.144558 1 C px + 36 -0.140633 8 H s 37 -0.136639 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.631153D-01 + MO Center= 1.8D-01, 3.8D-01, -1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.245526 10 C px 12 0.231756 2 C px + 46 -0.205784 10 C px 3 -0.180185 1 C px + 27 -0.174343 6 C px 51 -0.158545 12 H s + 52 -0.153785 12 H s 16 0.144927 2 C px + 7 -0.138863 1 C px 50 0.138785 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.327086D-01 + MO Center= 2.5D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.242159 2 C py 43 -0.219712 10 C py + 3 -0.191437 1 C px 47 -0.170803 10 C py + 17 0.168080 2 C py 4 -0.160141 1 C py + 35 0.154405 7 H s 44 0.148841 10 C pz + 7 -0.147811 1 C px 37 -0.144661 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.414454D-01 + MO Center= 6.0D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331353 6 C pz 29 0.305273 6 C pz + 18 0.275254 2 C pz 14 0.266879 2 C pz + 32 0.180226 6 C py 28 0.168370 6 C py + 13 0.147860 2 C py 17 0.145396 2 C py + 39 0.130235 9 H s 20 0.126584 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.566569D-02 + MO Center= 5.2D-01, -3.5D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.553585 6 C pz 18 0.524200 2 C pz + 14 0.322640 2 C pz 20 0.316585 3 H s + 32 -0.309865 6 C py 17 0.305112 2 C py + 29 -0.294026 6 C pz 39 0.293817 9 H s + 22 -0.220994 4 H s 50 -0.209307 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.171100D-01 + MO Center= -2.0D-01, 4.8D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.230122 1 C s 45 1.201782 10 C s + 52 -0.669239 12 H s 24 -0.654416 5 H s + 30 0.655206 6 C s 22 -0.650462 4 H s + 50 -0.628107 11 H s 20 -0.613147 3 H s + 39 -0.613515 9 H s 37 -0.544884 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.555763D-01 + MO Center= -8.3D-02, 2.0D-01, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.834800 12 H s 46 0.797647 10 C px + 24 -0.716045 5 H s 50 0.681181 11 H s + 22 0.646111 4 H s 39 0.647981 9 H s + 37 -0.583563 8 H s 20 0.550273 3 H s + 8 -0.476964 1 C py 30 0.458639 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.661408D-01 + MO Center= 5.1D-01, -5.7D-01, 4.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.040142 7 H s 37 -0.882171 8 H s + 32 0.681848 6 C py 24 0.660978 5 H s + 8 0.574070 1 C py 6 0.448320 1 C s + 52 -0.444348 12 H s 45 -0.426727 10 C s + 22 -0.394726 4 H s 46 0.370259 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.820512D-01 + MO Center= -6.8D-01, 8.7D-02, -3.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.722785 1 C s 45 -1.567977 10 C s + 24 -0.824761 5 H s 20 -0.814790 3 H s + 39 0.804852 9 H s 22 -0.755443 4 H s + 50 0.725320 11 H s 52 0.697798 12 H s + 7 -0.277901 1 C px 47 -0.246936 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.897191D-01 + MO Center= 1.9D-01, -1.4D-01, -1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.201735 6 C s 39 0.832662 9 H s + 37 -0.759435 8 H s 35 -0.713552 7 H s + 45 -0.661407 10 C s 20 0.630717 3 H s + 22 -0.620322 4 H s 50 -0.590589 11 H s + 48 0.549459 10 C pz 52 0.523345 12 H s + + Vector 23 Occ=0.000000D+00 E= 1.979667D-01 + MO Center= 6.9D-03, -2.5D-01, 2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.331012 6 C s 35 -0.827729 7 H s + 9 -0.760571 1 C pz 22 0.762832 4 H s + 20 -0.747363 3 H s 37 -0.697876 8 H s + 45 -0.682610 10 C s 50 0.618731 11 H s + 52 0.558167 12 H s 48 -0.513220 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.044988D-01 + MO Center= -8.0D-01, 4.2D-01, -5.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.050919 11 H s 39 -1.020712 9 H s + 20 0.966656 3 H s 22 -0.873732 4 H s + 48 -0.815564 10 C pz 9 0.755503 1 C pz + 47 -0.543267 10 C py 8 0.388207 1 C py + 7 -0.223764 1 C px 45 -0.223683 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.342187D-01 + MO Center= 2.4D-01, -1.0D-01, 1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.053743 12 H s 24 1.027580 5 H s + 46 0.839589 10 C px 35 -0.752276 7 H s + 37 0.722158 8 H s 8 0.661005 1 C py + 22 -0.577203 4 H s 50 0.527725 11 H s + 45 0.522658 10 C s 32 -0.469699 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.497413D-01 + MO Center= -2.5D-01, -3.0D-02, -9.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.802410 2 C s 6 -1.117124 1 C s + 45 -1.042807 10 C s 7 -0.982005 1 C px + 47 0.932317 10 C py 30 -0.707089 6 C s + 16 -0.608090 2 C px 8 -0.517326 1 C py + 48 -0.410007 10 C pz 18 -0.355816 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.428126D-01 + MO Center= 3.0D-01, -1.6D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.762656 2 C py 16 1.280601 2 C px + 7 1.252416 1 C px 32 -1.184046 6 C py + 37 1.143373 8 H s 45 -1.138584 10 C s + 47 1.102939 10 C py 35 -1.091381 7 H s + 6 1.084954 1 C s 18 -0.771474 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.316572D-01 + MO Center= 1.1D+00, -5.9D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.881853 6 C s 16 -2.558918 2 C px + 31 -2.386889 6 C px 15 -2.315684 2 C s + 17 1.215647 2 C py 18 -1.165926 2 C pz + 32 1.161859 6 C py 33 -1.017736 6 C pz + 8 -0.836711 1 C py 46 0.800622 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.517131D-01 + MO Center= -3.8D-01, 7.7D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.600307 10 C px 8 0.569094 1 C py + 42 0.462366 10 C px 4 -0.447988 1 C py + 9 -0.370017 1 C pz 23 0.366148 5 H s + 51 0.351925 12 H s 27 -0.317248 6 C px + 47 -0.307927 10 C py 5 0.273084 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.927602D-01 + MO Center= -4.3D-01, -5.9D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.111793 1 C px 3 -0.720906 1 C px + 16 0.653866 2 C px 32 -0.588626 6 C py + 46 -0.457352 10 C px 31 -0.408066 6 C px + 6 0.364566 1 C s 48 -0.349899 10 C pz + 27 0.319142 6 C px 15 -0.280965 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.028292D-01 + MO Center= 4.0D-01, 1.9D-02, -1.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.844361 10 C py 29 -0.588449 6 C pz + 9 0.543455 1 C pz 33 0.530002 6 C pz + 43 -0.491847 10 C py 17 0.385870 2 C py + 14 -0.376822 2 C pz 16 -0.351274 2 C px + 15 0.293110 2 C s 49 -0.289159 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.131101D-01 + MO Center= 2.2D-01, 2.3D-01, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.703824 10 C pz 47 -0.685208 10 C py + 16 0.655072 2 C px 15 -0.607504 2 C s + 8 0.591082 1 C py 43 0.482852 10 C py + 44 -0.483633 10 C pz 7 0.430480 1 C px + 18 0.431048 2 C pz 30 -0.401858 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.699653D-01 + MO Center= -3.6D-01, 1.1D-01, -9.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.902624 10 C pz 9 -0.819389 1 C pz + 8 -0.572062 1 C py 44 -0.556770 10 C pz + 47 0.546954 10 C py 5 0.493136 1 C pz + 19 -0.343304 3 H s 4 0.331755 1 C py + 38 0.329119 9 H s 21 0.312410 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.136079D-01 + MO Center= 6.7D-01, -3.0D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.777844 6 C pz 29 -0.677228 6 C pz + 32 0.506279 6 C py 17 -0.460250 2 C py + 28 -0.445484 6 C py 14 0.365244 2 C pz + 48 -0.366184 10 C pz 16 0.359522 2 C px + 30 -0.301659 6 C s 18 -0.294982 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.398103D-01 + MO Center= 2.6D-01, -1.7D-01, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.887421 2 C py 47 0.694662 10 C py + 16 0.685903 2 C px 13 -0.640931 2 C py + 8 0.506375 1 C py 48 -0.485128 10 C pz + 34 0.476213 7 H s 7 0.472553 1 C px + 51 -0.361741 12 H s 23 0.351686 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.485240D-01 + MO Center= 1.0D+00, -5.4D-01, 5.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.653645 8 H s 7 0.613712 1 C px + 12 -0.546661 2 C px 31 0.529176 6 C px + 30 0.523039 6 C s 34 -0.478371 7 H s + 27 -0.449149 6 C px 17 0.407481 2 C py + 46 0.389837 10 C px 16 0.327023 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.903619D-01 + MO Center= -8.3D-02, -1.3D-01, 1.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.426801 2 C pz 16 1.304799 2 C px + 30 -1.148722 6 C s 9 -1.014141 1 C pz + 46 -0.825442 10 C px 45 0.740338 10 C s + 6 0.662908 1 C s 14 -0.523345 2 C pz + 48 -0.497050 10 C pz 52 0.494054 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.313730D-01 + MO Center= -1.7D-01, -1.6D-02, -8.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.124033 1 C py 16 1.068202 2 C px + 48 1.013994 10 C pz 17 -1.008695 2 C py + 9 0.826991 1 C pz 46 -0.778951 10 C px + 30 -0.753425 6 C s 47 0.716228 10 C py + 22 -0.688266 4 H s 50 -0.682291 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.679242D-01 + MO Center= -6.1D-01, 1.2D-01, -3.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.974096 2 C px 30 -0.812932 6 C s + 18 0.607227 2 C pz 19 0.511271 3 H s + 38 0.498623 9 H s 46 -0.500491 10 C px + 21 0.476823 4 H s 8 0.474161 1 C py + 17 -0.473733 2 C py 20 -0.474010 3 H s + + Vector 40 Occ=0.000000D+00 E= 9.910977D-01 + MO Center= 1.4D-01, -2.0D-02, -3.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.362072 10 C px 17 -1.033691 2 C py + 16 -0.838384 2 C px 8 0.832394 1 C py + 52 -0.831883 12 H s 9 -0.763023 1 C pz + 24 0.737738 5 H s 6 -0.727037 1 C s + 37 -0.692328 8 H s 7 -0.663230 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.039920D+00 + MO Center= -6.6D-01, 7.1D-02, -3.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.775440 3 H s 18 0.723599 2 C pz + 19 -0.624867 3 H s 39 0.567239 9 H s + 50 -0.567404 11 H s 21 0.523649 4 H s + 38 -0.516609 9 H s 22 -0.513626 4 H s + 49 0.514643 11 H s 33 -0.420862 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052022D+00 + MO Center= 7.9D-01, -5.1D-01, 4.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.442510 6 C py 35 1.279137 7 H s + 37 -1.252645 8 H s 31 0.892948 6 C px + 46 -0.763649 10 C px 28 -0.716469 6 C py + 22 0.671696 4 H s 33 -0.577196 6 C pz + 8 -0.568049 1 C py 52 0.505345 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077902D+00 + MO Center= -7.9D-01, 3.9D-01, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.083000 9 H s 20 -0.966372 3 H s + 50 -0.877444 11 H s 22 0.818778 4 H s + 38 -0.691623 9 H s 19 0.568261 3 H s + 9 -0.557222 1 C pz 49 0.544350 11 H s + 48 0.536671 10 C pz 21 -0.486792 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088636D+00 + MO Center= -2.6D-01, -3.2D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.865593 5 H s 24 -0.691827 5 H s + 51 -0.669608 12 H s 32 -0.538850 6 C py + 17 -0.532164 2 C py 46 0.474823 10 C px + 16 -0.456147 2 C px 31 -0.453510 6 C px + 52 0.445295 12 H s 7 -0.429865 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.111097D+00 + MO Center= 3.7D-01, -4.9D-02, 8.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.935570 5 H s 52 0.907302 12 H s + 51 -0.814251 12 H s 23 -0.676746 5 H s + 37 -0.625603 8 H s 35 -0.610932 7 H s + 31 0.606194 6 C px 30 0.449076 6 C s + 6 -0.433951 1 C s 27 -0.391389 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.144022D+00 + MO Center= -5.4D-01, 4.2D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.896691 12 H s 47 0.887449 10 C py + 8 0.730600 1 C py 24 0.710453 5 H s + 46 0.650831 10 C px 6 -0.588178 1 C s + 50 -0.555441 11 H s 49 0.518591 11 H s + 38 0.510571 9 H s 45 0.505756 10 C s + + Vector 47 Occ=0.000000D+00 E= 1.161019D+00 + MO Center= 1.7D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.704936 2 C px 30 -1.640987 6 C s + 31 1.423746 6 C px 17 -1.367839 2 C py + 18 1.265093 2 C pz 45 0.756547 10 C s + 35 -0.745284 7 H s 15 0.704368 2 C s + 37 -0.698335 8 H s 8 0.658144 1 C py + + Vector 48 Occ=0.000000D+00 E= 1.424832D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.304563 6 C s 26 -1.253594 6 C s + 11 -0.931199 2 C s 15 0.872347 2 C s + 16 -0.821370 2 C px 37 -0.615973 8 H s + 35 -0.589982 7 H s 2 -0.541266 1 C s + 41 -0.539456 10 C s 45 0.538458 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515656D+00 + MO Center= 6.5D-01, -4.4D-01, 4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.039039 2 C py 32 -2.260824 6 C py + 16 2.193341 2 C px 45 -1.489703 10 C s + 31 -1.419292 6 C px 18 -1.316347 2 C pz + 6 1.263425 1 C s 33 1.021612 6 C pz + 7 0.823831 1 C px 35 -0.806287 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745193D+00 + MO Center= 4.4D-01, -2.4D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.661134 6 C s 6 -2.083234 1 C s + 16 -1.802298 2 C px 45 -1.798880 10 C s + 15 -1.691592 2 C s 26 -1.297281 6 C s + 41 0.973793 10 C s 2 0.952520 1 C s + 31 -0.853495 6 C px 11 0.682680 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910810D+00 + MO Center= 8.6D-02, -5.7D-02, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.017682 2 C s 45 -2.789574 10 C s + 6 -2.451817 1 C s 30 -2.289940 6 C s + 11 -1.643557 2 C s 41 0.991231 10 C s + 2 0.870696 1 C s 31 0.620128 6 C px + 7 -0.587659 1 C px 47 0.514689 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.037920D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.112288 1 C s 45 -3.895037 10 C s + 17 2.169065 2 C py 16 1.617356 2 C px + 2 -1.529133 1 C s 41 1.460936 10 C s + 18 -0.908371 2 C pz 32 -0.855765 6 C py + 7 0.769681 1 C px 47 0.736221 10 C py + + + center of mass + -------------- + x = 0.16021947 y = -0.23255113 z = 0.10747008 + + moments of inertia (a.u.) + ------------------ + 212.933305498016 -22.843218770363 -23.301082085209 + -22.843218770363 251.505166414667 76.832384895476 + -23.301082085209 76.832384895476 342.510807152663 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156662 -2.068526 -2.068526 3.980390 + 1 0 1 0 0.047531 3.508622 3.508622 -6.969714 + 1 0 0 1 -0.118065 -1.379752 -1.379752 2.641440 + + 2 2 0 0 -19.134937 -71.599311 -71.599311 124.063684 + 2 1 1 0 0.299982 -7.053839 -7.053839 14.407660 + 2 1 0 1 0.108465 -7.066629 -7.066629 14.241723 + 2 0 2 0 -19.438164 -60.599139 -60.599139 101.760114 + 2 0 1 1 -0.672324 24.122003 24.122003 -48.916329 + 2 0 0 2 -20.503780 -31.510725 -31.510725 42.517670 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.267212 -1.554727 0.364193 -0.001400 0.000049 -0.000855 + 2 C 0.311141 -0.288031 0.263017 0.000936 0.000997 0.002922 + 3 H -2.901435 -2.050105 -1.563843 -0.001833 -0.000964 -0.003914 + 4 H -3.689786 -0.258699 1.161076 -0.002073 0.002742 -0.000026 + 5 H -2.188918 -3.284451 1.500547 0.002030 -0.001155 0.000521 + 6 C 2.423535 -1.310367 1.182880 0.002036 -0.000329 -0.000838 + 7 H 2.411034 -3.111203 2.169169 -0.001809 -0.000946 0.000078 + 8 H 4.222866 -0.348183 0.922565 0.000255 0.003042 -0.003176 + 9 H -0.073473 1.610204 -3.211199 0.001030 -0.008426 -0.000549 + 10 C 0.367533 2.143026 -1.245179 0.000158 0.001549 0.001193 + 11 H -1.049058 3.499458 -0.542977 -0.001608 0.002539 0.003702 + 12 H 2.239173 3.033857 -1.183363 0.002278 0.000901 0.000941 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 4 energy= -156.371731 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 87.0 + Time prior to 1st pass: 87.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3719869738 -2.76D+02 3.77D-04 3.61D-04 87.1 + d= 0,ls=0.0,diis 2 -156.3720434424 -5.65D-05 1.69D-04 3.29D-05 87.1 + d= 0,ls=0.0,diis 3 -156.3720435210 -7.86D-08 9.07D-05 3.38D-05 87.2 + d= 0,ls=0.0,diis 4 -156.3720475751 -4.05D-06 2.06D-05 1.83D-06 87.2 + d= 0,ls=0.0,diis 5 -156.3720478223 -2.47D-07 2.56D-06 2.74D-08 87.2 + + + Total DFT energy = -156.372047822344 + One electron energy = -444.429383641436 + Coulomb energy = 193.474874159179 + Exchange-Corr. energy = -24.575734661932 + Nuclear repulsion energy = 119.158196321846 + + Numeric. integr. density = 32.000013042430 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012953D+01 + MO Center= 1.7D-01, -1.6D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985390 2 C s 11 0.109996 2 C s + 15 -0.095001 2 C s 30 0.033119 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011551D+01 + MO Center= -1.2D+00, -7.8D-01, 1.7D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.975570 1 C s 40 -0.144263 10 C s + 2 0.111594 1 C s 6 -0.094215 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011369D+01 + MO Center= 1.6D-01, 1.1D+00, -6.5D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.975406 10 C s 1 0.142989 1 C s + 41 0.110961 10 C s 45 -0.091750 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010195D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985143 6 C s 26 0.106490 6 C s + 30 -0.081252 6 C s 15 0.025689 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029340D-01 + MO Center= 1.3D-01, -1.2D-01, 6.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331319 2 C s 45 0.242046 10 C s + 6 0.234153 1 C s 30 0.200819 6 C s + 11 0.171531 2 C s 10 -0.162075 2 C s + 26 0.113716 6 C s 25 -0.103117 6 C s + 40 -0.101021 10 C s 41 0.100250 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.885612D-01 + MO Center= -5.5D-01, -3.9D-02, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.498959 1 C s 45 -0.420752 10 C s + 1 -0.163248 1 C s 2 0.154353 1 C s + 40 0.137238 10 C s 41 -0.129086 10 C s + 13 -0.100670 2 C py 23 0.099075 5 H s + 12 -0.096001 2 C px 19 0.091796 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.780408D-01 + MO Center= 4.7D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415197 6 C s 45 -0.347344 10 C s + 6 -0.231286 1 C s 26 0.171653 6 C s + 25 -0.162972 6 C s 12 0.153267 2 C px + 40 0.113123 10 C s 41 -0.108293 10 C s + 34 0.095694 7 H s 13 -0.091947 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.173549D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470036 2 C s 30 -0.282389 6 C s + 45 -0.191839 10 C s 6 -0.187286 1 C s + 27 -0.178908 6 C px 3 0.142333 1 C px + 43 -0.139665 10 C py 11 0.138731 2 C s + 10 -0.134972 2 C s 34 -0.125173 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.517349D-01 + MO Center= 4.8D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.228260 6 C py 3 -0.167354 1 C px + 34 -0.158668 7 H s 32 0.146446 6 C py + 13 0.145123 2 C py 36 0.136594 8 H s + 12 0.130372 2 C px 35 -0.127180 7 H s + 42 0.127761 10 C px 27 0.123070 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.422525D-01 + MO Center= 1.5D-01, -1.8D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198466 1 C py 27 0.192666 6 C px + 42 -0.181765 10 C px 12 -0.174480 2 C px + 23 -0.155161 5 H s 51 -0.148519 12 H s + 8 0.142304 1 C py 30 0.133681 6 C s + 46 -0.134194 10 C px 43 -0.126386 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.309014D-01 + MO Center= -5.2D-01, 2.4D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.218154 10 C pz 5 0.194888 1 C pz + 48 0.160525 10 C pz 38 -0.152440 9 H s + 9 0.143483 1 C pz 39 -0.139791 9 H s + 43 0.135262 10 C py 49 0.133579 11 H s + 4 0.130854 1 C py 14 0.130726 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.842853D-01 + MO Center= -7.9D-01, 1.5D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.254486 1 C pz 44 -0.216560 10 C pz + 9 0.204123 1 C pz 19 -0.176434 3 H s + 48 -0.173638 10 C pz 20 -0.162971 3 H s + 38 0.159819 9 H s 21 0.155875 4 H s + 49 -0.150078 11 H s 43 -0.147466 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.698794D-01 + MO Center= -1.8D-01, -4.1D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.203660 1 C py 23 -0.191145 5 H s + 42 0.188236 10 C px 24 -0.180283 5 H s + 27 -0.165152 6 C px 8 0.163806 1 C py + 5 -0.147566 1 C pz 46 0.144885 10 C px + 36 -0.138980 8 H s 3 -0.137309 1 C px + + Vector 14 Occ=2.000000D+00 E=-3.635098D-01 + MO Center= 1.5D-01, 3.2D-01, -1.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.237115 10 C px 12 0.233384 2 C px + 46 -0.199294 10 C px 3 -0.184381 1 C px + 27 -0.180186 6 C px 51 -0.151585 12 H s + 16 0.146313 2 C px 52 -0.146530 12 H s + 7 -0.142202 1 C px 50 0.134196 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.327041D-01 + MO Center= 2.5D-01, -2.0D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.240700 2 C py 43 -0.221584 10 C py + 3 -0.193665 1 C px 47 -0.172517 10 C py + 17 0.167226 2 C py 4 -0.159165 1 C py + 35 0.153070 7 H s 7 -0.149581 1 C px + 12 0.145363 2 C px 37 -0.144517 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.415830D-01 + MO Center= 6.0D-01, -3.6D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329984 6 C pz 29 0.304087 6 C pz + 18 0.273203 2 C pz 14 0.265908 2 C pz + 32 0.181790 6 C py 28 0.169411 6 C py + 13 0.149531 2 C py 17 0.147547 2 C py + 39 0.129573 9 H s 20 0.126059 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.560281D-02 + MO Center= 5.2D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551952 6 C pz 18 0.523411 2 C pz + 14 0.321732 2 C pz 32 -0.311674 6 C py + 20 0.308211 3 H s 17 0.306296 2 C py + 29 -0.293960 6 C pz 39 0.288353 9 H s + 22 -0.228195 4 H s 50 -0.218097 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.168340D-01 + MO Center= -1.9D-01, 4.4D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.225565 1 C s 45 1.201049 10 C s + 52 -0.672485 12 H s 24 -0.657466 5 H s + 30 0.658012 6 C s 22 -0.643727 4 H s + 50 -0.624019 11 H s 20 -0.611609 3 H s + 39 -0.611349 9 H s 37 -0.543462 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.553452D-01 + MO Center= -1.0D-01, 1.8D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.827630 12 H s 46 0.798922 10 C px + 24 -0.711513 5 H s 50 0.675737 11 H s + 39 0.650435 9 H s 22 0.647178 4 H s + 37 -0.575722 8 H s 20 0.570720 3 H s + 8 -0.480002 1 C py 30 0.457423 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.657476D-01 + MO Center= 5.2D-01, -5.6D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.029820 7 H s 37 -0.891308 8 H s + 32 0.678809 6 C py 24 0.655475 5 H s + 8 0.570045 1 C py 52 -0.451714 12 H s + 6 0.448903 1 C s 45 -0.430976 10 C s + 22 -0.387003 4 H s 31 0.376818 6 C px + + Vector 21 Occ=0.000000D+00 E= 1.817376D-01 + MO Center= -6.8D-01, 1.0D-01, -3.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.711688 1 C s 45 -1.577540 10 C s + 24 -0.821702 5 H s 39 0.808348 9 H s + 20 -0.801593 3 H s 22 -0.757291 4 H s + 50 0.727870 11 H s 52 0.703616 12 H s + 7 -0.278097 1 C px 47 -0.250457 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.903797D-01 + MO Center= 1.7D-01, -1.4D-01, -1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.203134 6 C s 39 0.821050 9 H s + 37 -0.745611 8 H s 35 -0.717495 7 H s + 20 0.640991 3 H s 45 -0.629520 10 C s + 22 -0.614015 4 H s 50 -0.609216 11 H s + 48 0.560892 10 C pz 24 0.517876 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.972258D-01 + MO Center= 5.2D-02, -2.3D-01, 2.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.338330 6 C s 35 -0.830103 7 H s + 9 -0.739478 1 C pz 22 0.738418 4 H s + 20 -0.712842 3 H s 37 -0.710317 8 H s + 45 -0.680706 10 C s 50 0.638178 11 H s + 52 0.563544 12 H s 48 -0.531038 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.038206D-01 + MO Center= -8.5D-01, 4.0D-01, -5.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.035165 11 H s 39 -1.001019 9 H s + 20 0.976325 3 H s 22 -0.907562 4 H s + 48 -0.804570 10 C pz 9 0.768003 1 C pz + 47 -0.525158 10 C py 8 0.412358 1 C py + 7 -0.220512 1 C px 44 -0.204069 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.342806D-01 + MO Center= 2.6D-01, -1.1D-01, 1.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.059281 12 H s 24 1.027065 5 H s + 46 0.847481 10 C px 35 -0.747544 7 H s + 37 0.732913 8 H s 8 0.645600 1 C py + 22 -0.558107 4 H s 50 0.517128 11 H s + 45 0.499104 10 C s 32 -0.473499 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.489279D-01 + MO Center= -2.5D-01, -2.2D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.798879 2 C s 6 -1.107454 1 C s + 45 -1.053642 10 C s 7 -0.969273 1 C px + 47 0.930867 10 C py 30 -0.703491 6 C s + 16 -0.606788 2 C px 8 -0.528373 1 C py + 48 -0.423553 10 C pz 18 -0.346450 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.424901D-01 + MO Center= 3.0D-01, -1.7D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.762168 2 C py 16 1.272787 2 C px + 7 1.252803 1 C px 32 -1.179573 6 C py + 37 1.140016 8 H s 45 -1.133353 10 C s + 35 -1.094510 7 H s 47 1.098111 10 C py + 6 1.082734 1 C s 18 -0.773224 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.319721D-01 + MO Center= 1.1D+00, -5.9D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.875302 6 C s 16 -2.548257 2 C px + 31 -2.379685 6 C px 15 -2.316014 2 C s + 17 1.207834 2 C py 18 -1.177812 2 C pz + 32 1.150719 6 C py 33 -1.040228 6 C pz + 8 -0.831509 1 C py 46 0.799975 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.519736D-01 + MO Center= -3.8D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.605790 10 C px 8 0.572070 1 C py + 42 0.463803 10 C px 4 -0.449402 1 C py + 9 -0.368713 1 C pz 23 0.366013 5 H s + 51 0.351785 12 H s 27 -0.315868 6 C px + 47 -0.302426 10 C py 5 0.273705 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.936162D-01 + MO Center= -4.2D-01, -5.6D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.108412 1 C px 3 -0.716164 1 C px + 16 0.632657 2 C px 32 -0.593620 6 C py + 46 -0.458226 10 C px 31 -0.415117 6 C px + 6 0.355664 1 C s 48 -0.354084 10 C pz + 27 0.312562 6 C px 47 0.299883 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.029384D-01 + MO Center= 3.9D-01, -2.5D-02, 2.9D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.810196 10 C py 29 -0.591835 6 C pz + 9 0.541987 1 C pz 33 0.526390 6 C pz + 43 -0.475300 10 C py 14 -0.386109 2 C pz + 17 0.362058 2 C py 16 -0.351531 2 C px + 15 0.291683 2 C s 49 -0.282292 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.119700D-01 + MO Center= 2.2D-01, 2.5D-01, -5.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.707300 10 C py 48 0.705525 10 C pz + 16 0.672159 2 C px 15 -0.618535 2 C s + 8 0.590547 1 C py 43 0.492994 10 C py + 44 -0.481772 10 C pz 18 0.441196 2 C pz + 7 0.438579 1 C px 30 -0.412151 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.703717D-01 + MO Center= -3.6D-01, 9.8D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.900161 10 C pz 9 0.832521 1 C pz + 8 0.566545 1 C py 44 0.551291 10 C pz + 47 -0.542021 10 C py 5 -0.498910 1 C pz + 19 0.340910 3 H s 4 -0.329184 1 C py + 38 -0.324176 9 H s 21 -0.315422 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.138578D-01 + MO Center= 6.9D-01, -3.2D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.793444 6 C pz 29 -0.687212 6 C pz + 32 0.502741 6 C py 28 -0.440440 6 C py + 17 -0.436733 2 C py 14 0.380677 2 C pz + 18 -0.342317 2 C pz 48 -0.338524 10 C pz + 16 0.312390 2 C px 13 0.277987 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.397773D-01 + MO Center= 2.2D-01, -1.7D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.900663 2 C py 47 0.706625 10 C py + 16 0.687469 2 C px 13 -0.637891 2 C py + 8 0.512568 1 C py 7 0.496855 1 C px + 48 -0.478830 10 C pz 34 0.458248 7 H s + 51 -0.367439 12 H s 23 0.362350 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.478141D-01 + MO Center= 1.0D+00, -5.6D-01, 5.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.659553 8 H s 7 -0.596306 1 C px + 30 -0.541478 6 C s 31 -0.536704 6 C px + 12 0.533453 2 C px 34 0.497367 7 H s + 27 0.457193 6 C px 46 -0.394274 10 C px + 17 -0.382448 2 C py 33 -0.294602 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.925895D-01 + MO Center= -8.9D-02, -1.0D-01, 7.3D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.400645 2 C px 18 1.365204 2 C pz + 30 -1.220266 6 C s 9 -0.978220 1 C pz + 46 -0.889221 10 C px 45 0.753104 10 C s + 6 0.686483 1 C s 17 -0.544167 2 C py + 24 0.517736 5 H s 52 0.519775 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.300757D-01 + MO Center= -1.7D-01, -2.2D-02, -8.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.081214 1 C py 48 1.049650 10 C pz + 17 -0.978478 2 C py 16 0.968604 2 C px + 9 0.896198 1 C pz 18 -0.751998 2 C pz + 47 0.723968 10 C py 46 -0.715070 10 C px + 22 -0.672038 4 H s 50 -0.664762 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.665283D-01 + MO Center= -6.1D-01, 1.5D-01, -3.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.988016 2 C px 30 -0.809631 6 C s + 18 0.576382 2 C pz 46 -0.525773 10 C px + 19 0.506580 3 H s 38 0.500676 9 H s + 21 0.478036 4 H s 49 0.467764 11 H s + 8 0.457613 1 C py 17 -0.458731 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.906392D-01 + MO Center= 1.1D-01, -4.2D-02, -2.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.351397 10 C px 17 -1.041995 2 C py + 8 0.853944 1 C py 52 -0.817663 12 H s + 16 -0.807745 2 C px 9 -0.757138 1 C pz + 24 0.746929 5 H s 6 -0.712454 1 C s + 37 -0.690097 8 H s 7 -0.673487 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.039748D+00 + MO Center= -7.0D-01, 1.0D-01, -3.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.759427 3 H s 18 0.726919 2 C pz + 19 -0.622832 3 H s 39 0.575274 9 H s + 50 -0.577626 11 H s 22 -0.542324 4 H s + 21 0.535512 4 H s 38 -0.525294 9 H s + 49 0.525137 11 H s 33 -0.403127 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051607D+00 + MO Center= 8.5D-01, -5.2D-01, 5.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.460932 6 C py 35 1.297096 7 H s + 37 -1.275714 8 H s 31 0.919548 6 C px + 46 -0.751931 10 C px 28 -0.725073 6 C py + 22 0.624406 4 H s 33 -0.595481 6 C pz + 8 -0.557553 1 C py 52 0.486444 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.076758D+00 + MO Center= -8.5D-01, 4.0D-01, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.063908 9 H s 20 0.968544 3 H s + 50 0.900406 11 H s 22 -0.848203 4 H s + 38 0.674607 9 H s 19 -0.571777 3 H s + 9 0.566465 1 C pz 49 -0.560098 11 H s + 48 -0.548053 10 C pz 21 0.508873 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088460D+00 + MO Center= -2.2D-01, -3.1D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.863365 5 H s 24 -0.694010 5 H s + 51 -0.688422 12 H s 17 -0.553793 2 C py + 32 -0.525560 6 C py 52 0.477939 12 H s + 46 0.461726 10 C px 16 -0.452176 2 C px + 7 -0.434747 1 C px 31 -0.436196 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.110050D+00 + MO Center= 3.9D-01, -4.3D-02, 7.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.934152 12 H s 24 0.926550 5 H s + 51 -0.818538 12 H s 23 -0.682359 5 H s + 37 -0.633022 8 H s 31 0.614037 6 C px + 35 -0.605132 7 H s 30 0.435972 6 C s + 6 -0.413965 1 C s 27 -0.393057 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.143030D+00 + MO Center= -6.0D-01, 3.9D-01, -4.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.876363 12 H s 47 0.850652 10 C py + 8 0.762592 1 C py 24 0.729740 5 H s + 46 0.662334 10 C px 6 -0.584263 1 C s + 50 -0.538362 11 H s 45 0.528298 10 C s + 49 0.514882 11 H s 38 0.507263 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.160920D+00 + MO Center= 2.0D-01, -2.5D-01, 2.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.716712 2 C px 30 -1.648908 6 C s + 31 1.431338 6 C px 17 -1.369554 2 C py + 18 1.292016 2 C pz 35 -0.749335 7 H s + 45 0.737257 10 C s 15 0.713695 2 C s + 37 -0.712635 8 H s 12 -0.663842 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.423884D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.297902 6 C s 26 -1.251205 6 C s + 11 -0.933225 2 C s 15 0.874170 2 C s + 16 -0.814973 2 C px 37 -0.613612 8 H s + 35 -0.591290 7 H s 2 -0.540433 1 C s + 41 -0.540472 10 C s 45 0.534612 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516947D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.037851 2 C py 32 -2.254164 6 C py + 16 2.186153 2 C px 45 -1.464403 10 C s + 31 -1.433400 6 C px 18 -1.321505 2 C pz + 6 1.263181 1 C s 33 1.018603 6 C pz + 7 0.829644 1 C px 35 -0.799965 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743920D+00 + MO Center= 4.4D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.673580 6 C s 6 -2.059070 1 C s + 45 -1.812602 10 C s 16 -1.787037 2 C px + 15 -1.698929 2 C s 26 -1.301153 6 C s + 41 0.971321 10 C s 2 0.949831 1 C s + 31 -0.868184 6 C px 11 0.683825 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911962D+00 + MO Center= 7.6D-02, -7.1D-02, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.008195 2 C s 45 -2.749676 10 C s + 6 -2.497836 1 C s 30 -2.281548 6 C s + 11 -1.641035 2 C s 41 0.978886 10 C s + 2 0.890306 1 C s 31 0.623271 6 C px + 7 -0.595822 1 C px 26 0.509609 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.037673D+00 + MO Center= -5.4D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.083155 1 C s 45 -3.926847 10 C s + 17 2.185466 2 C py 16 1.614948 2 C px + 2 -1.519141 1 C s 41 1.468883 10 C s + 18 -0.926441 2 C pz 32 -0.870120 6 C py + 7 0.766513 1 C px 47 0.742347 10 C py + + + center of mass + -------------- + x = 0.16051159 y = -0.23291376 z = 0.10203337 + + moments of inertia (a.u.) + ------------------ + 213.651943410867 -22.917648471580 -23.518718121542 + -22.917648471580 251.930367320146 77.275205716733 + -23.518718121542 77.275205716733 342.604336926061 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157972 -2.066188 -2.066188 3.974404 + 1 0 1 0 0.050997 3.508435 3.508435 -6.965873 + 1 0 0 1 -0.111813 -1.304252 -1.304252 2.496691 + + 2 2 0 0 -19.136811 -71.568777 -71.568777 124.000742 + 2 1 1 0 0.301793 -7.076288 -7.076288 14.454369 + 2 1 0 1 0.126818 -7.124508 -7.124508 14.375834 + 2 0 2 0 -19.453429 -60.667867 -60.667867 101.882305 + 2 0 1 1 -0.688290 24.243067 24.243067 -49.174424 + 2 0 0 2 -20.491883 -31.669080 -31.669080 42.846277 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.265751 -1.557522 0.361871 -0.001311 -0.000013 -0.000727 + 2 C 0.315053 -0.293022 0.246560 0.001353 0.000854 0.002933 + 3 H -2.921147 -2.037987 -1.563976 -0.001986 -0.001017 -0.004303 + 4 H -3.676993 -0.262053 1.184235 -0.002352 0.003100 0.000350 + 5 H -2.180680 -3.295881 1.487518 0.002000 -0.001643 0.000829 + 6 C 2.423560 -1.308319 1.185372 0.002460 -0.000408 -0.000261 + 7 H 2.401275 -3.106219 2.178518 -0.002033 -0.001262 0.000129 + 8 H 4.224588 -0.346035 0.934863 0.000403 0.003165 -0.003051 + 9 H -0.123164 1.646624 -3.222176 0.000121 -0.007491 -0.001800 + 10 C 0.365901 2.144699 -1.255587 0.000466 0.001603 0.001190 + 11 H -1.031055 3.504435 -0.516850 -0.002196 0.002394 0.003549 + 12 H 2.249006 3.016229 -1.214739 0.003074 0.000717 0.001161 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 5 energy= -156.372048 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 87.5 + Time prior to 1st pass: 87.5 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3722729703 -2.75D+02 3.58D-04 3.33D-04 87.6 + d= 0,ls=0.0,diis 2 -156.3723235414 -5.06D-05 1.69D-04 3.48D-05 87.6 + d= 0,ls=0.0,diis 3 -156.3723237694 -2.28D-07 9.12D-05 3.41D-05 87.6 + d= 0,ls=0.0,diis 4 -156.3723278516 -4.08D-06 2.11D-05 1.99D-06 87.7 + d= 0,ls=0.0,diis 5 -156.3723281218 -2.70D-07 2.42D-06 2.22D-08 87.7 + + + Total DFT energy = -156.372328121821 + One electron energy = -444.322710705283 + Coulomb energy = 193.420525357815 + Exchange-Corr. energy = -24.574121117972 + Nuclear repulsion energy = 119.103978343619 + + Numeric. integr. density = 32.000020501302 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012974D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985394 2 C s 11 0.109969 2 C s + 15 -0.094879 2 C s 30 0.033095 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011551D+01 + MO Center= -1.2D+00, -7.7D-01, 1.6D-01, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.971432 1 C s 40 -0.170124 10 C s + 2 0.111170 1 C s 6 -0.093958 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011397D+01 + MO Center= 1.5D-01, 1.1D+00, -6.4D-01, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.971231 10 C s 1 0.168863 1 C s + 41 0.110415 10 C s 45 -0.091156 10 C s + 10 0.025186 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010210D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985145 6 C s 26 0.106484 6 C s + 30 -0.081242 6 C s 15 0.025681 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.026124D-01 + MO Center= 1.3D-01, -1.3D-01, 6.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331145 2 C s 45 0.241634 10 C s + 6 0.234616 1 C s 30 0.201366 6 C s + 11 0.171612 2 C s 10 -0.162053 2 C s + 26 0.113896 6 C s 25 -0.103298 6 C s + 40 -0.100717 10 C s 41 0.099944 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.884346D-01 + MO Center= -5.4D-01, -1.7D-02, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.494495 1 C s 45 -0.426781 10 C s + 1 -0.161800 1 C s 2 0.152974 1 C s + 40 0.139234 10 C s 41 -0.131038 10 C s + 13 -0.102120 2 C py 23 0.098384 5 H s + 12 -0.093268 2 C px 19 0.090853 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.780199D-01 + MO Center= 4.6D-01, -1.5D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415703 6 C s 45 -0.340509 10 C s + 6 -0.240200 1 C s 26 0.171827 6 C s + 25 -0.163104 6 C s 12 0.154522 2 C px + 40 0.110944 10 C s 41 -0.106270 10 C s + 34 0.095602 7 H s 36 0.092722 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.174181D-01 + MO Center= 4.5D-01, -3.0D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469692 2 C s 30 -0.282407 6 C s + 45 -0.191477 10 C s 6 -0.187031 1 C s + 27 -0.178723 6 C px 3 0.141884 1 C px + 11 0.138845 2 C s 43 -0.139382 10 C py + 10 -0.135018 2 C s 34 -0.125226 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.517685D-01 + MO Center= 4.8D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.227051 6 C py 3 -0.167541 1 C px + 34 -0.157803 7 H s 13 0.146309 2 C py + 32 0.145813 6 C py 36 0.137300 8 H s + 12 0.128702 2 C px 42 0.127448 10 C px + 35 -0.126556 7 H s 27 0.125492 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.421192D-01 + MO Center= 1.5D-01, -1.7D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198550 1 C py 27 0.191645 6 C px + 42 -0.183245 10 C px 12 -0.175918 2 C px + 23 -0.154940 5 H s 51 -0.148893 12 H s + 8 0.142387 1 C py 46 -0.135314 10 C px + 30 0.133084 6 C s 43 -0.124734 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.304874D-01 + MO Center= -5.3D-01, 2.4D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.217442 10 C pz 5 0.198047 1 C pz + 48 0.160202 10 C pz 38 -0.149693 9 H s + 9 0.145938 1 C pz 39 -0.137639 9 H s + 49 0.134860 11 H s 43 0.134177 10 C py + 14 0.131618 2 C pz 19 -0.131551 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.840967D-01 + MO Center= -7.8D-01, 1.7D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.251374 1 C pz 44 -0.220360 10 C pz + 9 0.201672 1 C pz 48 -0.176831 10 C pz + 19 -0.173647 3 H s 20 -0.160202 3 H s + 38 0.159725 9 H s 21 0.157616 4 H s + 49 -0.152293 11 H s 43 -0.145622 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.697998D-01 + MO Center= -1.5D-01, -3.8D-01, 1.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.202768 1 C py 42 0.196666 10 C px + 23 -0.189778 5 H s 24 -0.179150 5 H s + 8 0.162709 1 C py 27 -0.157354 6 C px + 46 0.152021 10 C px 5 -0.147094 1 C pz + 51 0.142179 12 H s 36 -0.137008 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.637405D-01 + MO Center= 1.2D-01, 2.7D-01, -1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.234176 2 C px 42 -0.229402 10 C px + 46 -0.193306 10 C px 3 -0.188000 1 C px + 27 -0.184863 6 C px 16 0.147022 2 C px + 7 -0.145134 1 C px 51 -0.145133 12 H s + 52 -0.139890 12 H s 50 0.130041 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.327686D-01 + MO Center= 2.5D-01, -2.0D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.239131 2 C py 43 -0.222883 10 C py + 3 -0.195723 1 C px 47 -0.173747 10 C py + 17 0.166261 2 C py 4 -0.157960 1 C py + 35 0.152216 7 H s 7 -0.151140 1 C px + 12 0.147530 2 C px 37 -0.144854 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.416735D-01 + MO Center= 6.0D-01, -3.6D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328301 6 C pz 29 0.302616 6 C pz + 18 0.271371 2 C pz 14 0.265215 2 C pz + 32 0.183718 6 C py 28 0.170843 6 C py + 13 0.150847 2 C py 17 0.149505 2 C py + 39 0.128719 9 H s 20 0.125601 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.561356D-02 + MO Center= 5.2D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.550058 6 C pz 18 0.523333 2 C pz + 14 0.321009 2 C pz 32 -0.314106 6 C py + 17 0.307283 2 C py 20 0.299342 3 H s + 29 -0.293630 6 C pz 39 0.282117 9 H s + 22 -0.235304 4 H s 50 -0.226962 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.168232D-01 + MO Center= -1.9D-01, 3.9D-02, -1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.222965 1 C s 45 1.203140 10 C s + 52 -0.675557 12 H s 24 -0.661178 5 H s + 30 0.659847 6 C s 22 -0.637548 4 H s + 50 -0.621171 11 H s 20 -0.611898 3 H s + 39 -0.611449 9 H s 37 -0.541142 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.553031D-01 + MO Center= -1.2D-01, 1.7D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.820828 12 H s 46 0.799684 10 C px + 24 -0.714035 5 H s 50 0.672037 11 H s + 39 0.653344 9 H s 22 0.646217 4 H s + 20 0.587845 3 H s 37 -0.563157 8 H s + 8 -0.485546 1 C py 30 0.453114 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.654994D-01 + MO Center= 5.4D-01, -5.5D-01, 4.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.019212 7 H s 37 -0.901232 8 H s + 32 0.674553 6 C py 24 0.644944 5 H s + 8 0.564157 1 C py 52 -0.461450 12 H s + 6 0.452818 1 C s 45 -0.437072 10 C s + 31 0.387005 6 C px 22 -0.380975 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.815842D-01 + MO Center= -6.7D-01, 1.2D-01, -3.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.702111 1 C s 45 -1.585942 10 C s + 24 -0.817784 5 H s 39 0.803731 9 H s + 20 -0.791534 3 H s 22 -0.761044 4 H s + 50 0.733861 11 H s 52 0.713161 12 H s + 7 -0.280986 1 C px 47 -0.258217 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.912167D-01 + MO Center= 1.6D-01, -1.5D-01, -1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.218714 6 C s 39 0.807936 9 H s + 37 -0.742973 8 H s 35 -0.727699 7 H s + 20 0.647361 3 H s 45 -0.613492 10 C s + 50 -0.616062 11 H s 22 -0.605773 4 H s + 48 0.565575 10 C pz 24 0.520348 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.966091D-01 + MO Center= 7.7D-02, -1.9D-01, 2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.334852 6 C s 35 -0.823687 7 H s + 9 -0.722892 1 C pz 22 0.724673 4 H s + 37 -0.719124 8 H s 20 -0.684242 3 H s + 45 -0.669802 10 C s 50 0.660827 11 H s + 52 0.561716 12 H s 48 -0.553095 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.034364D-01 + MO Center= -8.8D-01, 3.7D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.018923 11 H s 20 0.986586 3 H s + 39 -0.989860 9 H s 22 -0.933489 4 H s + 48 -0.797701 10 C pz 9 0.780184 1 C pz + 47 -0.509080 10 C py 8 0.430873 1 C py + 7 -0.215027 1 C px 5 0.205822 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.343631D-01 + MO Center= 2.6D-01, -1.2D-01, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.060856 12 H s 24 1.029939 5 H s + 46 0.853504 10 C px 35 -0.745542 7 H s + 37 0.739799 8 H s 8 0.631872 1 C py + 22 -0.541583 4 H s 50 0.507771 11 H s + 32 -0.476588 6 C py 45 0.473068 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.483101D-01 + MO Center= -2.5D-01, -1.3D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.798005 2 C s 6 -1.098730 1 C s + 45 -1.063222 10 C s 7 -0.955716 1 C px + 47 0.930928 10 C py 30 -0.700555 6 C s + 16 -0.605000 2 C px 8 -0.541022 1 C py + 48 -0.437109 10 C pz 18 -0.335725 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.423362D-01 + MO Center= 3.0D-01, -1.7D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.764145 2 C py 16 1.266860 2 C px + 7 1.255495 1 C px 32 -1.174539 6 C py + 37 1.135880 8 H s 45 -1.129863 10 C s + 35 -1.098032 7 H s 47 1.095155 10 C py + 6 1.083645 1 C s 18 -0.775949 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.324639D-01 + MO Center= 1.1D+00, -5.9D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.868789 6 C s 16 -2.538781 2 C px + 31 -2.374292 6 C px 15 -2.318046 2 C s + 17 1.202631 2 C py 18 -1.190748 2 C pz + 32 1.141033 6 C py 33 -1.064826 6 C pz + 8 -0.827472 1 C py 46 0.799618 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.519062D-01 + MO Center= -3.8D-01, 7.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611802 10 C px 8 0.575622 1 C py + 42 0.465806 10 C px 4 -0.451204 1 C py + 9 -0.367430 1 C pz 23 0.365498 5 H s + 51 0.352283 12 H s 27 -0.312541 6 C px + 47 -0.296760 10 C py 5 0.273951 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.941907D-01 + MO Center= -3.8D-01, -5.0D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.091123 1 C px 3 -0.701954 1 C px + 32 -0.599064 6 C py 16 0.592927 2 C px + 46 -0.454952 10 C px 31 -0.422868 6 C px + 48 -0.365426 10 C pz 47 0.360407 10 C py + 6 0.339570 1 C s 27 0.301027 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.031171D-01 + MO Center= 3.7D-01, -8.9D-02, 3.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.759573 10 C py 29 -0.594452 6 C pz + 9 0.542380 1 C pz 33 0.520732 6 C pz + 43 -0.445879 10 C py 14 -0.398222 2 C pz + 16 -0.350114 2 C px 17 0.328919 2 C py + 15 0.284007 2 C s 49 -0.272627 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.109069D-01 + MO Center= 1.9D-01, 2.6D-01, -7.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.733204 10 C py 16 0.702959 2 C px + 48 0.698660 10 C pz 15 -0.635697 2 C s + 8 0.594861 1 C py 43 0.505067 10 C py + 44 -0.475522 10 C pz 7 0.467764 1 C px + 18 0.451652 2 C pz 30 -0.428477 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.705689D-01 + MO Center= -3.6D-01, 9.1D-02, -1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.898782 10 C pz 9 0.843689 1 C pz + 8 0.560517 1 C py 44 0.546019 10 C pz + 47 -0.539743 10 C py 5 -0.503464 1 C pz + 19 0.337851 3 H s 4 -0.325629 1 C py + 38 -0.320710 9 H s 21 -0.318108 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.140350D-01 + MO Center= 7.0D-01, -3.3D-01, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.805652 6 C pz 29 -0.695637 6 C pz + 32 0.500201 6 C py 28 -0.436712 6 C py + 17 -0.412372 2 C py 14 0.393785 2 C pz + 18 -0.383724 2 C pz 48 -0.311701 10 C pz + 13 0.276851 2 C py 16 0.267884 2 C px + + Vector 35 Occ=0.000000D+00 E= 8.399078D-01 + MO Center= 1.7D-01, -1.5D-01, 9.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.918111 2 C py 47 0.720568 10 C py + 16 0.693246 2 C px 13 -0.635669 2 C py + 7 0.526618 1 C px 8 0.517384 1 C py + 48 -0.473097 10 C pz 34 0.433633 7 H s + 51 -0.374689 12 H s 23 0.371515 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.473053D-01 + MO Center= 1.1D+00, -5.9D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.665085 8 H s 7 -0.573747 1 C px + 30 -0.556097 6 C s 31 -0.549895 6 C px + 12 0.517715 2 C px 34 0.519557 7 H s + 27 0.464869 6 C px 46 -0.393032 10 C px + 17 -0.346672 2 C py 33 -0.292743 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.943750D-01 + MO Center= -9.4D-02, -8.7D-02, 4.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.490504 2 C px 18 1.294781 2 C pz + 30 -1.284070 6 C s 46 -0.951477 10 C px + 9 -0.929173 1 C pz 45 0.765544 10 C s + 6 0.708859 1 C s 17 -0.609379 2 C py + 24 0.541199 5 H s 52 0.542816 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.291587D-01 + MO Center= -1.7D-01, -2.6D-02, -8.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.088171 10 C pz 8 1.030581 1 C py + 9 0.968169 1 C pz 17 -0.940988 2 C py + 16 0.855968 2 C px 18 -0.849058 2 C pz + 47 0.733614 10 C py 22 -0.653572 4 H s + 50 -0.647302 11 H s 46 -0.643355 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.658944D-01 + MO Center= -6.1D-01, 1.7D-01, -3.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.995099 2 C px 30 -0.805937 6 C s + 18 0.552116 2 C pz 46 -0.540605 10 C px + 19 0.502321 3 H s 38 0.500181 9 H s + 21 0.479494 4 H s 49 0.472885 11 H s + 8 0.448298 1 C py 17 -0.449986 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.905028D-01 + MO Center= 9.9D-02, -6.0D-02, -1.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.343162 10 C px 17 -1.048340 2 C py + 8 0.873880 1 C py 52 -0.805763 12 H s + 16 -0.782277 2 C px 24 0.754433 5 H s + 9 -0.748817 1 C pz 6 -0.701931 1 C s + 37 -0.687133 8 H s 7 -0.682571 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.039995D+00 + MO Center= -7.3D-01, 1.3D-01, -3.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.744503 3 H s 18 0.725138 2 C pz + 19 -0.619230 3 H s 50 -0.587804 11 H s + 39 0.580389 9 H s 22 -0.567292 4 H s + 21 0.545403 4 H s 49 0.533994 11 H s + 38 -0.531195 9 H s 14 -0.394741 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051491D+00 + MO Center= 9.0D-01, -5.4D-01, 5.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.471809 6 C py 35 1.309355 7 H s + 37 -1.293124 8 H s 31 0.942786 6 C px + 46 -0.743551 10 C px 28 -0.730171 6 C py + 33 -0.609451 6 C pz 22 0.579592 4 H s + 8 -0.548952 1 C py 27 -0.474817 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.076138D+00 + MO Center= -8.9D-01, 4.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.045971 9 H s 20 0.966796 3 H s + 50 0.918954 11 H s 22 -0.872589 4 H s + 38 0.659179 9 H s 9 0.572641 1 C pz + 19 -0.573062 3 H s 49 -0.571992 11 H s + 48 -0.557604 10 C pz 21 0.526376 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088076D+00 + MO Center= -1.8D-01, -2.7D-01, 1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.851008 5 H s 51 -0.708825 12 H s + 24 -0.681357 5 H s 17 -0.562501 2 C py + 32 -0.518984 6 C py 52 0.508094 12 H s + 46 0.451977 10 C px 16 -0.446960 2 C px + 7 -0.429621 1 C px 31 -0.420427 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.109323D+00 + MO Center= 3.8D-01, -6.7D-02, 8.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.946664 12 H s 24 0.928185 5 H s + 51 -0.813101 12 H s 23 -0.697587 5 H s + 37 -0.634974 8 H s 31 0.619400 6 C px + 35 -0.601040 7 H s 30 0.428652 6 C s + 6 -0.394981 1 C s 27 -0.394799 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.142226D+00 + MO Center= -6.4D-01, 3.6D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.861419 12 H s 47 -0.822424 10 C py + 8 -0.780500 1 C py 24 -0.746415 5 H s + 46 -0.665490 10 C px 6 0.580145 1 C s + 45 -0.537852 10 C s 50 0.522579 11 H s + 49 -0.509710 11 H s 38 -0.505178 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.161131D+00 + MO Center= 2.3D-01, -2.5D-01, 2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.723493 2 C px 30 -1.652718 6 C s + 31 1.433197 6 C px 17 -1.364481 2 C py + 18 1.312339 2 C pz 35 -0.752319 7 H s + 45 0.723944 10 C s 15 0.719442 2 C s + 37 -0.722112 8 H s 12 -0.665414 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.423280D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.293202 6 C s 26 -1.249826 6 C s + 11 -0.934342 2 C s 15 0.876756 2 C s + 16 -0.808335 2 C px 37 -0.611998 8 H s + 35 -0.593613 7 H s 2 -0.539985 1 C s + 41 -0.540670 10 C s 45 0.530060 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.517868D+00 + MO Center= 6.6D-01, -4.3D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.041235 2 C py 32 -2.244182 6 C py + 16 2.179005 2 C px 31 -1.448491 6 C px + 45 -1.441207 10 C s 18 -1.329300 2 C pz + 6 1.270169 1 C s 33 1.014043 6 C pz + 7 0.835791 1 C px 35 -0.791766 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743068D+00 + MO Center= 4.4D-01, -2.5D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.683923 6 C s 6 -2.033047 1 C s + 45 -1.827273 10 C s 16 -1.765099 2 C px + 15 -1.709006 2 C s 26 -1.304363 6 C s + 41 0.967717 10 C s 2 0.948252 1 C s + 31 -0.884784 6 C px 11 0.686926 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.912670D+00 + MO Center= 6.6D-02, -8.3D-02, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.997779 2 C s 45 -2.718633 10 C s + 6 -2.538345 1 C s 30 -2.271052 6 C s + 11 -1.638150 2 C s 41 0.969379 10 C s + 2 0.907356 1 C s 31 0.623139 6 C px + 7 -0.601980 1 C px 26 0.507569 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.037335D+00 + MO Center= -5.3D-01, 1.4D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.062742 1 C s 45 -3.956748 10 C s + 17 2.202115 2 C py 16 1.612572 2 C px + 2 -1.510387 1 C s 41 1.475797 10 C s + 18 -0.943256 2 C pz 32 -0.879404 6 C py + 7 0.764518 1 C px 47 0.747489 10 C py + + + center of mass + -------------- + x = 0.16069685 y = -0.23387435 z = 0.09644741 + + moments of inertia (a.u.) + ------------------ + 214.382051735981 -23.002900347387 -23.681261004644 + -23.002900347387 252.151654253129 77.713994401026 + -23.681261004644 77.713994401026 342.572997584389 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159075 -2.064161 -2.064161 3.969247 + 1 0 1 0 0.055242 3.518422 3.518422 -6.981603 + 1 0 0 1 -0.104977 -1.228692 -1.228692 2.352407 + + 2 2 0 0 -19.138803 -71.485644 -71.485644 123.832486 + 2 1 1 0 0.305444 -7.101939 -7.101939 14.509322 + 2 1 0 1 0.144001 -7.167095 -7.167095 14.478192 + 2 0 2 0 -19.464515 -60.752080 -60.752080 102.039645 + 2 0 1 1 -0.703794 24.364720 24.364720 -49.433235 + 2 0 0 2 -20.473463 -31.814858 -31.814858 43.156254 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.263320 -1.561298 0.359878 -0.001275 -0.000103 -0.000598 + 2 C 0.318451 -0.298371 0.229011 0.001566 0.000715 0.002575 + 3 H -2.939841 -2.027259 -1.561953 -0.001974 -0.000978 -0.004303 + 4 H -3.662704 -0.268571 1.208013 -0.002364 0.003146 0.000615 + 5 H -2.171160 -3.307229 1.474516 0.001885 -0.001848 0.000979 + 6 C 2.422315 -1.307013 1.186931 0.002651 -0.000519 0.000105 + 7 H 2.391183 -3.099813 2.189508 -0.002082 -0.001316 0.000177 + 8 H 4.225883 -0.346581 0.949881 0.000454 0.003050 -0.002754 + 9 H -0.167421 1.681117 -3.230216 -0.000399 -0.006578 -0.002385 + 10 C 0.363934 2.146135 -1.265782 0.000516 0.001615 0.000901 + 11 H -1.011047 3.509523 -0.491181 -0.002443 0.002256 0.003462 + 12 H 2.256073 3.000495 -1.246384 0.003463 0.000559 0.001226 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 6 energy= -156.372328 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 88.0 + Time prior to 1st pass: 88.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3725733177 -2.75D+02 3.21D-04 2.79D-04 88.0 + d= 0,ls=0.0,diis 2 -156.3726156373 -4.23D-05 1.55D-04 3.16D-05 88.1 + d= 0,ls=0.0,diis 3 -156.3726160411 -4.04D-07 8.37D-05 2.92D-05 88.1 + d= 0,ls=0.0,diis 4 -156.3726195148 -3.47D-06 1.97D-05 1.75D-06 88.1 + d= 0,ls=0.0,diis 5 -156.3726197523 -2.37D-07 2.20D-06 1.78D-08 88.2 + + + Total DFT energy = -156.372619752255 + One electron energy = -444.253537283702 + Coulomb energy = 193.385821530438 + Exchange-Corr. energy = -24.574196924930 + Nuclear repulsion energy = 119.069292925939 + + Numeric. integr. density = 32.000019928463 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012993D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985412 2 C s 11 0.109946 2 C s + 15 -0.094768 2 C s 30 0.033071 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011529D+01 + MO Center= -1.1D+00, -7.4D-01, 1.5D-01, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.963096 1 C s 40 -0.212568 10 C s + 2 0.110313 1 C s 6 -0.093487 1 C s + 45 0.028249 10 C s 41 -0.026513 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011405D+01 + MO Center= 1.3D-01, 1.0D+00, -6.3D-01, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.962835 10 C s 1 0.211339 1 C s + 41 0.109354 10 C s 45 -0.090054 10 C s + 10 0.025803 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010217D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985142 6 C s 26 0.106475 6 C s + 30 -0.081196 6 C s 15 0.025626 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.023461D-01 + MO Center= 1.3D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331173 2 C s 45 0.241195 10 C s + 6 0.235412 1 C s 30 0.201572 6 C s + 11 0.171650 2 C s 10 -0.162013 2 C s + 26 0.114014 6 C s 25 -0.103407 6 C s + 40 -0.100405 10 C s 41 0.099635 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.884991D-01 + MO Center= -5.2D-01, 1.2D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.488324 1 C s 45 -0.434527 10 C s + 1 -0.159808 1 C s 2 0.151076 1 C s + 40 0.141844 10 C s 41 -0.133600 10 C s + 13 -0.103899 2 C py 23 0.097436 5 H s + 12 -0.089741 2 C px 19 0.089618 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.780300D-01 + MO Center= 4.4D-01, -1.7D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416262 6 C s 45 -0.331142 10 C s + 6 -0.251631 1 C s 26 0.172060 6 C s + 25 -0.163293 6 C s 12 0.156068 2 C px + 40 0.107962 10 C s 41 -0.103498 10 C s + 34 0.095475 7 H s 36 0.093219 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.177206D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469032 2 C s 30 -0.282561 6 C s + 45 -0.190653 10 C s 6 -0.186722 1 C s + 27 -0.178392 6 C px 3 0.141256 1 C px + 11 0.138940 2 C s 43 -0.139198 10 C py + 10 -0.135032 2 C s 34 -0.125445 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.517512D-01 + MO Center= 4.8D-01, -3.1D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225016 6 C py 3 -0.168223 1 C px + 34 -0.156052 7 H s 13 0.148454 2 C py + 32 0.144705 6 C py 36 0.138426 8 H s + 27 0.129149 6 C px 12 0.126277 2 C px + 42 0.126113 10 C px 35 -0.125307 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.421043D-01 + MO Center= 1.6D-01, -1.7D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198369 1 C py 27 0.189890 6 C px + 42 -0.185158 10 C px 12 -0.178384 2 C px + 23 -0.154575 5 H s 51 -0.149298 12 H s + 8 0.142246 1 C py 46 -0.136701 10 C px + 30 0.131889 6 C s 43 -0.122669 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.301603D-01 + MO Center= -5.4D-01, 2.3D-01, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.216644 10 C pz 5 0.201207 1 C pz + 48 0.159751 10 C pz 9 0.148333 1 C pz + 38 -0.146903 9 H s 49 0.135999 11 H s + 39 -0.135296 9 H s 14 0.132331 2 C pz + 19 -0.132598 3 H s 21 0.132504 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.840586D-01 + MO Center= -7.8D-01, 1.9D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.248076 1 C pz 44 -0.224265 10 C pz + 9 0.198986 1 C pz 48 -0.179968 10 C pz + 19 -0.170706 3 H s 21 0.159275 4 H s + 38 0.159994 9 H s 20 -0.157098 3 H s + 49 -0.154251 11 H s 22 0.145561 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.696980D-01 + MO Center= -1.1D-01, -3.3D-01, 1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.206461 10 C px 4 0.201602 1 C py + 23 -0.187680 5 H s 24 -0.177275 5 H s + 8 0.161282 1 C py 46 0.160301 10 C px + 51 0.148898 12 H s 27 -0.148135 6 C px + 5 -0.145760 1 C pz 52 0.140421 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.639808D-01 + MO Center= 8.9D-02, 2.1D-01, -1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.234206 2 C px 42 -0.220147 10 C px + 3 -0.191737 1 C px 27 -0.189648 6 C px + 46 -0.186035 10 C px 7 -0.148173 1 C px + 16 0.147168 2 C px 51 -0.137490 12 H s + 52 -0.132066 12 H s 50 0.125900 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.329105D-01 + MO Center= 2.5D-01, -2.0D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.236985 2 C py 43 -0.223561 10 C py + 3 -0.198071 1 C px 47 -0.174521 10 C py + 17 0.164795 2 C py 4 -0.156485 1 C py + 7 -0.152860 1 C px 35 0.151582 7 H s + 12 0.150156 2 C px 37 -0.145815 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.417299D-01 + MO Center= 6.0D-01, -3.6D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.326417 6 C pz 29 0.300973 6 C pz + 18 0.269434 2 C pz 14 0.264411 2 C pz + 32 0.185743 6 C py 28 0.172373 6 C py + 13 0.152350 2 C py 17 0.151660 2 C py + 39 0.127693 9 H s 20 0.125206 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.561767D-02 + MO Center= 5.2D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.548010 6 C pz 18 0.523144 2 C pz + 14 0.320166 2 C pz 32 -0.316595 6 C py + 17 0.308582 2 C py 29 -0.293123 6 C pz + 20 0.289556 3 H s 39 0.275877 9 H s + 22 -0.242183 4 H s 50 -0.235557 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.171030D-01 + MO Center= -1.9D-01, 3.4D-02, -1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.222598 1 C s 45 1.207262 10 C s + 52 -0.679680 12 H s 24 -0.666632 5 H s + 30 0.661389 6 C s 22 -0.631834 4 H s + 50 -0.619176 11 H s 20 -0.613150 3 H s + 39 -0.611892 9 H s 37 -0.538704 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.555379D-01 + MO Center= -1.5D-01, 1.5D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.813661 12 H s 46 0.799482 10 C px + 24 -0.720290 5 H s 50 0.669919 11 H s + 39 0.656422 9 H s 22 0.646792 4 H s + 20 0.604699 3 H s 37 -0.547214 8 H s + 8 -0.493014 1 C py 30 0.446460 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.653563D-01 + MO Center= 5.5D-01, -5.2D-01, 3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.008751 7 H s 37 -0.910995 8 H s + 32 0.669259 6 C py 24 0.628011 5 H s + 8 0.554675 1 C py 52 -0.471449 12 H s + 6 0.462465 1 C s 45 -0.448674 10 C s + 31 0.397933 6 C px 46 0.386371 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.816156D-01 + MO Center= -6.6D-01, 1.4D-01, -3.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.691042 1 C s 45 -1.596474 10 C s + 24 -0.815641 5 H s 39 0.795028 9 H s + 20 -0.782550 3 H s 22 -0.762688 4 H s + 50 0.742172 11 H s 52 0.727306 12 H s + 7 -0.285321 1 C px 47 -0.269162 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.921945D-01 + MO Center= 2.3D-01, -1.9D-01, -8.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.281046 6 C s 39 0.776433 9 H s + 37 -0.769629 8 H s 35 -0.763788 7 H s + 20 0.635911 3 H s 45 -0.626461 10 C s + 50 -0.592935 11 H s 22 -0.577260 4 H s + 48 0.545912 10 C pz 24 0.536122 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.961542D-01 + MO Center= 2.6D-02, -1.3D-01, 2.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.286996 6 C s 35 -0.789638 7 H s + 22 0.738833 4 H s 9 -0.725650 1 C pz + 37 -0.702893 8 H s 50 0.698247 11 H s + 20 -0.683096 3 H s 45 -0.631835 10 C s + 48 -0.590509 10 C pz 52 0.537437 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.032683D-01 + MO Center= -9.0D-01, 3.6D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.007810 11 H s 20 0.991262 3 H s + 39 -0.986924 9 H s 22 -0.951927 4 H s + 48 -0.795477 10 C pz 9 0.786821 1 C pz + 47 -0.497924 10 C py 8 0.445796 1 C py + 5 0.207024 1 C pz 7 -0.206927 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.344862D-01 + MO Center= 2.6D-01, -1.4D-01, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.060564 12 H s 24 1.034238 5 H s + 46 0.859017 10 C px 35 -0.743921 7 H s + 37 0.744511 8 H s 8 0.618345 1 C py + 22 -0.527447 4 H s 50 0.499259 11 H s + 7 -0.482969 1 C px 32 -0.479189 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.477989D-01 + MO Center= -2.5D-01, -3.6D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.799358 2 C s 6 -1.091801 1 C s + 45 -1.070240 10 C s 7 -0.940633 1 C px + 47 0.930864 10 C py 30 -0.697983 6 C s + 16 -0.602146 2 C px 8 -0.555407 1 C py + 48 -0.453701 10 C pz 18 -0.325141 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.423551D-01 + MO Center= 2.9D-01, -1.8D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.768338 2 C py 7 1.260410 1 C px + 16 1.261582 2 C px 32 -1.167894 6 C py + 37 1.130537 8 H s 45 -1.125436 10 C s + 35 -1.101213 7 H s 47 1.093131 10 C py + 6 1.086737 1 C s 18 -0.779778 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.330772D-01 + MO Center= 1.1D+00, -5.9D-01, 5.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.861646 6 C s 16 -2.530002 2 C px + 31 -2.369191 6 C px 15 -2.321233 2 C s + 18 -1.207309 2 C pz 17 1.197357 2 C py + 32 1.132507 6 C py 33 -1.093628 6 C pz + 8 -0.824561 1 C py 46 0.799544 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.515179D-01 + MO Center= -3.8D-01, 7.8D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.618151 10 C px 8 0.578917 1 C py + 42 0.467969 10 C px 4 -0.452806 1 C py + 9 -0.366431 1 C pz 23 0.364788 5 H s + 51 0.353278 12 H s 27 -0.308065 6 C px + 47 -0.289551 10 C py 5 0.273933 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.944814D-01 + MO Center= -3.1D-01, -4.2D-01, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.057933 1 C px 3 -0.676859 1 C px + 32 -0.604405 6 C py 16 0.533578 2 C px + 46 -0.446372 10 C px 47 0.436592 10 C py + 31 -0.429199 6 C px 48 -0.384595 10 C pz + 6 0.315444 1 C s 43 -0.299009 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.032243D-01 + MO Center= 3.6D-01, -1.7D-01, 7.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.679158 10 C py 29 -0.593576 6 C pz + 9 0.541670 1 C pz 33 0.513128 6 C pz + 14 -0.416089 2 C pz 43 -0.395884 10 C py + 16 -0.327699 2 C px 17 0.278728 2 C py + 13 -0.273122 2 C py 5 -0.268305 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.099073D-01 + MO Center= 1.4D-01, 2.5D-01, -8.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.769388 10 C py 16 0.750903 2 C px + 48 0.678439 10 C pz 15 -0.663188 2 C s + 8 0.601572 1 C py 7 0.523586 1 C px + 43 0.521905 10 C py 18 0.464106 2 C pz + 44 -0.461824 10 C pz 30 -0.452702 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.704663D-01 + MO Center= -3.6D-01, 8.6D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.896614 10 C pz 9 0.854493 1 C pz + 8 0.553787 1 C py 44 0.539544 10 C pz + 47 -0.537494 10 C py 5 -0.507486 1 C pz + 19 0.334028 3 H s 4 -0.321796 1 C py + 21 -0.320080 4 H s 38 -0.319034 9 H s + + Vector 34 Occ=0.000000D+00 E= 8.139706D-01 + MO Center= 7.1D-01, -3.5D-01, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.815820 6 C pz 29 -0.704034 6 C pz + 32 0.498522 6 C py 28 -0.434147 6 C py + 18 -0.421261 2 C pz 14 0.404140 2 C pz + 17 -0.383825 2 C py 48 -0.282004 10 C pz + 13 0.272717 2 C py 38 -0.262881 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.401409D-01 + MO Center= 1.1D-01, -1.3D-01, 6.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.944604 2 C py 47 0.738244 10 C py + 16 0.697551 2 C px 13 -0.633788 2 C py + 7 0.567748 1 C px 8 0.519166 1 C py + 48 -0.467762 10 C pz 34 0.399892 7 H s + 23 0.380823 5 H s 51 -0.382482 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.469881D-01 + MO Center= 1.2D+00, -6.2D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.669567 8 H s 31 -0.570148 6 C px + 30 -0.564745 6 C s 34 0.546922 7 H s + 7 -0.540939 1 C px 12 0.497195 2 C px + 27 0.471828 6 C px 46 -0.384531 10 C px + 33 -0.294120 6 C pz 17 -0.292218 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.961348D-01 + MO Center= -9.7D-02, -7.0D-02, 2.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.577439 2 C px 30 -1.342013 6 C s + 18 1.212333 2 C pz 46 -1.012948 10 C px + 9 -0.867546 1 C pz 45 0.776143 10 C s + 6 0.731747 1 C s 17 -0.673956 2 C py + 8 0.611961 1 C py 24 0.562224 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.286613D-01 + MO Center= -1.6D-01, -2.7D-02, -8.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.127247 10 C pz 9 1.041845 1 C pz + 8 0.970424 1 C py 18 -0.950502 2 C pz + 17 -0.895140 2 C py 47 0.742951 10 C py + 16 0.729867 2 C px 22 -0.632143 4 H s + 50 -0.628267 11 H s 46 -0.564255 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.659953D-01 + MO Center= -6.0D-01, 1.8D-01, -3.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.996688 2 C px 30 -0.801467 6 C s + 46 -0.545822 10 C px 18 0.533658 2 C pz + 19 0.498338 3 H s 38 0.497788 9 H s + 21 0.481400 4 H s 49 0.478009 11 H s + 17 -0.446407 2 C py 8 0.443779 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.907122D-01 + MO Center= 8.7D-02, -7.8D-02, 1.6D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.335974 10 C px 17 -1.053219 2 C py + 8 0.892821 1 C py 52 -0.794836 12 H s + 16 -0.761803 2 C px 24 0.760713 5 H s + 9 -0.738668 1 C pz 6 -0.695340 1 C s + 7 -0.689744 1 C px 37 -0.684939 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.040587D+00 + MO Center= -7.5D-01, 1.6D-01, -3.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.728162 3 H s 18 0.718077 2 C pz + 19 -0.612747 3 H s 50 -0.600303 11 H s + 22 -0.589684 4 H s 39 0.586658 9 H s + 21 0.553497 4 H s 49 0.542358 11 H s + 38 -0.536807 9 H s 14 -0.394158 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051563D+00 + MO Center= 9.3D-01, -5.5D-01, 5.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.476339 6 C py 35 1.317104 7 H s + 37 -1.305456 8 H s 31 0.962745 6 C px + 46 -0.739824 10 C px 28 -0.732630 6 C py + 33 -0.620017 6 C pz 8 -0.542574 1 C py + 22 0.535249 4 H s 27 -0.484552 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.075897D+00 + MO Center= -9.3D-01, 4.2D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.027039 9 H s 20 0.963998 3 H s + 50 0.935224 11 H s 22 -0.894720 4 H s + 38 0.643033 9 H s 49 -0.580912 11 H s + 9 0.577503 1 C pz 19 -0.574258 3 H s + 48 -0.566196 10 C pz 21 0.541702 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087570D+00 + MO Center= -1.5D-01, -2.1D-01, 8.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.832639 5 H s 51 -0.729083 12 H s + 24 -0.660232 5 H s 17 -0.563142 2 C py + 52 0.535991 12 H s 32 -0.518427 6 C py + 46 0.443402 10 C px 16 -0.437798 2 C px + 7 -0.417976 1 C px 31 -0.406466 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.108904D+00 + MO Center= 3.6D-01, -1.1D-01, 9.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.951873 12 H s 24 0.933267 5 H s + 51 -0.802345 12 H s 23 -0.716418 5 H s + 37 -0.635182 8 H s 31 0.626025 6 C px + 35 -0.600223 7 H s 30 0.422054 6 C s + 27 -0.397216 6 C px 6 -0.374434 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.141753D+00 + MO Center= -6.6D-01, 3.4D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.848069 12 H s 8 0.793433 1 C py + 47 0.795855 10 C py 24 0.764194 5 H s + 46 0.660966 10 C px 6 -0.572937 1 C s + 45 0.543139 10 C s 50 -0.506911 11 H s + 38 0.501842 9 H s 49 0.503130 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.161740D+00 + MO Center= 2.4D-01, -2.5D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.727041 2 C px 30 -1.654233 6 C s + 31 1.429452 6 C px 17 -1.353319 2 C py + 18 1.332190 2 C pz 35 -0.752372 7 H s + 37 -0.728692 8 H s 15 0.723796 2 C s + 45 0.710281 10 C s 12 -0.666142 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.422928D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.289317 6 C s 26 -1.249107 6 C s + 11 -0.934549 2 C s 15 0.880119 2 C s + 16 -0.800617 2 C px 37 -0.610710 8 H s + 35 -0.596434 7 H s 2 -0.539751 1 C s + 41 -0.540701 10 C s 45 0.525590 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.518221D+00 + MO Center= 6.6D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.048133 2 C py 32 -2.230594 6 C py + 16 2.172062 2 C px 31 -1.463258 6 C px + 45 -1.419044 10 C s 18 -1.338092 2 C pz + 6 1.284042 1 C s 33 1.006450 6 C pz + 7 0.842060 1 C px 35 -0.781089 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742509D+00 + MO Center= 4.4D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.694849 6 C s 6 -2.002941 1 C s + 45 -1.842594 10 C s 16 -1.737808 2 C px + 15 -1.725304 2 C s 26 -1.307320 6 C s + 41 0.962790 10 C s 2 0.946510 1 C s + 31 -0.903578 6 C px 18 -0.712054 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.913120D+00 + MO Center= 5.6D-02, -9.2D-02, 2.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.983420 2 C s 45 -2.696222 10 C s + 6 -2.577908 1 C s 30 -2.253725 6 C s + 11 -1.634519 2 C s 41 0.962679 10 C s + 2 0.923295 1 C s 31 0.618033 6 C px + 7 -0.606986 1 C px 26 0.503013 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036516D+00 + MO Center= -5.2D-01, 1.5D-01, -2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.048124 1 C s 45 -3.983477 10 C s + 17 2.216595 2 C py 16 1.607035 2 C px + 2 -1.502908 1 C s 41 1.481458 10 C s + 18 -0.958767 2 C pz 32 -0.883671 6 C py + 7 0.762264 1 C px 47 0.748586 10 C py + + + center of mass + -------------- + x = 0.16029465 y = -0.23432321 z = 0.09160834 + + moments of inertia (a.u.) + ------------------ + 215.233881886773 -23.160898091124 -23.919167585143 + -23.160898091124 252.295448600123 78.218506901324 + -23.919167585143 78.218506901324 342.351860550245 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159952 -2.054585 -2.054585 3.949218 + 1 0 1 0 0.060002 3.520294 3.520294 -6.980585 + 1 0 0 1 -0.098574 -1.165410 -1.165410 2.232246 + + 2 2 0 0 -19.139356 -71.340982 -71.340982 123.542607 + 2 1 1 0 0.308434 -7.152413 -7.152413 14.613260 + 2 1 0 1 0.162116 -7.235077 -7.235077 14.632270 + 2 0 2 0 -19.469052 -60.835049 -60.835049 102.201046 + 2 0 1 1 -0.723775 24.510721 24.510721 -49.745216 + 2 0 0 2 -20.449580 -31.995313 -31.995313 43.541045 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260444 -1.565254 0.357826 -0.001299 -0.000221 -0.000420 + 2 C 0.320790 -0.302956 0.211861 0.001593 0.000566 0.002072 + 3 H -2.955586 -2.017289 -1.558976 -0.001755 -0.000831 -0.003916 + 4 H -3.648612 -0.277281 1.229874 -0.002131 0.002889 0.000737 + 5 H -2.162156 -3.317648 1.461421 0.001667 -0.001796 0.000977 + 6 C 2.418769 -1.304500 1.191442 0.002619 -0.000622 0.000427 + 7 H 2.380126 -3.091370 2.204248 -0.001917 -0.001260 0.000197 + 8 H 4.225873 -0.348027 0.971120 0.000450 0.002718 -0.002325 + 9 H -0.205868 1.718386 -3.237449 -0.000666 -0.005344 -0.002423 + 10 C 0.361868 2.147763 -1.276320 0.000347 0.001521 0.000365 + 11 H -0.990828 3.514627 -0.470309 -0.002355 0.001977 0.003141 + 12 H 2.260370 2.987698 -1.276533 0.003445 0.000405 0.001168 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 7 energy= -156.372620 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 88.4 + Time prior to 1st pass: 88.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3728714069 -2.75D+02 2.63D-04 1.90D-04 88.5 + d= 0,ls=0.0,diis 2 -156.3729013014 -2.99D-05 1.26D-04 2.27D-05 88.5 + d= 0,ls=0.0,diis 3 -156.3729018291 -5.28D-07 6.61D-05 1.92D-05 88.6 + d= 0,ls=0.0,diis 4 -156.3729041001 -2.27D-06 1.56D-05 1.09D-06 88.6 + d= 0,ls=0.0,diis 5 -156.3729042478 -1.48D-07 1.87D-06 1.37D-08 88.6 + + + Total DFT energy = -156.372904247829 + One electron energy = -444.227114079019 + Coulomb energy = 193.373381113055 + Exchange-Corr. energy = -24.576036197448 + Nuclear repulsion energy = 119.056864915583 + + Numeric. integr. density = 32.000010434139 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013012D+01 + MO Center= 1.7D-01, -1.6D-01, 1.0D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985444 2 C s 11 0.109929 2 C s + 15 -0.094678 2 C s 30 0.033051 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011482D+01 + MO Center= -1.1D+00, -6.6D-01, 1.1D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.941328 1 C s 40 -0.294677 10 C s + 2 0.108023 1 C s 6 -0.092102 1 C s + 41 -0.035799 10 C s 45 0.035791 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011392D+01 + MO Center= 6.8D-02, 9.6D-01, -6.0D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.940964 10 C s 1 0.293503 1 C s + 41 0.106667 10 C s 45 -0.087375 10 C s + 2 0.031303 1 C s 10 0.026615 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010218D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985134 6 C s 26 0.106460 6 C s + 30 -0.081110 6 C s 15 0.025518 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.021577D-01 + MO Center= 1.2D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331459 2 C s 45 0.240651 10 C s + 6 0.236575 1 C s 30 0.201401 6 C s + 11 0.171657 2 C s 10 -0.161966 2 C s + 26 0.114075 6 C s 25 -0.103445 6 C s + 40 -0.100066 10 C s 41 0.099307 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.887732D-01 + MO Center= -5.0D-01, 4.7D-02, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.480459 1 C s 45 -0.443545 10 C s + 1 -0.157281 1 C s 2 0.148671 1 C s + 40 0.144933 10 C s 41 -0.136651 10 C s + 13 -0.105904 2 C py 23 0.096218 5 H s + 51 -0.089887 12 H s 19 0.088098 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.780676D-01 + MO Center= 4.2D-01, -2.0D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416712 6 C s 45 -0.319524 10 C s + 6 -0.265036 1 C s 26 0.172294 6 C s + 25 -0.163482 6 C s 12 0.157834 2 C px + 40 0.104265 10 C s 41 -0.100062 10 C s + 34 0.095289 7 H s 36 0.093777 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.183031D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467971 2 C s 30 -0.282855 6 C s + 45 -0.189310 10 C s 6 -0.186400 1 C s + 27 -0.177927 6 C px 3 0.140424 1 C px + 11 0.139003 2 C s 43 -0.139186 10 C py + 10 -0.134995 2 C s 34 -0.125829 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.516837D-01 + MO Center= 4.7D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222003 6 C py 3 -0.169449 1 C px + 34 -0.153196 7 H s 13 0.151790 2 C py + 32 0.143031 6 C py 36 0.140029 8 H s + 27 0.134185 6 C px 42 0.123525 10 C px + 12 0.122793 2 C px 35 -0.123273 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.422299D-01 + MO Center= 1.6D-01, -1.7D-01, 9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197903 1 C py 27 0.187265 6 C px + 42 -0.187617 10 C px 12 -0.182157 2 C px + 23 -0.153956 5 H s 51 -0.149733 12 H s + 8 0.141866 1 C py 46 -0.138420 10 C px + 30 0.130010 6 C s 16 -0.122577 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.298997D-01 + MO Center= -5.5D-01, 2.2D-01, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.215638 10 C pz 5 0.204667 1 C pz + 48 0.159099 10 C pz 9 0.150904 1 C pz + 38 -0.143957 9 H s 49 0.136857 11 H s + 19 -0.133858 3 H s 21 0.133851 4 H s + 14 0.133004 2 C pz 39 -0.132704 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.841377D-01 + MO Center= -7.7D-01, 2.2D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.244500 1 C pz 44 -0.228408 10 C pz + 9 0.196005 1 C pz 48 -0.183164 10 C pz + 19 -0.167537 3 H s 21 0.160723 4 H s + 38 0.160666 9 H s 49 -0.156127 11 H s + 20 -0.153611 3 H s 22 0.146768 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.695640D-01 + MO Center= -6.7D-02, -2.7D-01, 1.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.217950 10 C px 4 0.199958 1 C py + 23 -0.184478 5 H s 24 -0.174313 5 H s + 46 0.170000 10 C px 8 0.159341 1 C py + 51 0.156676 12 H s 52 0.147924 12 H s + 5 -0.143048 1 C pz 28 -0.140983 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.642326D-01 + MO Center= 4.2D-02, 1.4D-01, -1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.233219 2 C px 42 -0.208658 10 C px + 3 -0.195684 1 C px 27 -0.194624 6 C px + 46 -0.176922 10 C px 7 -0.151395 1 C px + 16 0.146592 2 C px 51 -0.128171 12 H s + 52 -0.122589 12 H s 50 0.121486 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.331543D-01 + MO Center= 2.5D-01, -2.0D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.234220 2 C py 43 -0.223558 10 C py + 3 -0.200704 1 C px 47 -0.174774 10 C py + 17 0.162786 2 C py 4 -0.154640 1 C py + 7 -0.154710 1 C px 12 0.153155 2 C px + 35 0.151291 7 H s 37 -0.147531 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.417570D-01 + MO Center= 5.9D-01, -3.6D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.324456 6 C pz 29 0.299282 6 C pz + 18 0.267482 2 C pz 14 0.263579 2 C pz + 32 0.187653 6 C py 28 0.173812 6 C py + 13 0.153918 2 C py 17 0.153858 2 C py + 39 0.126580 9 H s 20 0.124904 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.560784D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.546020 6 C pz 18 0.522981 2 C pz + 14 0.319284 2 C pz 32 -0.318840 6 C py + 17 0.309939 2 C py 29 -0.292549 6 C pz + 20 0.279021 3 H s 39 0.269973 9 H s + 22 -0.248670 4 H s 50 -0.243714 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.176940D-01 + MO Center= -1.9D-01, 2.6D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.224483 1 C s 45 1.213775 10 C s + 52 -0.684760 12 H s 24 -0.674025 5 H s + 30 0.662563 6 C s 22 -0.626713 4 H s + 50 -0.618270 11 H s 20 -0.615181 3 H s + 39 -0.612888 9 H s 37 -0.535826 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.560635D-01 + MO Center= -1.8D-01, 1.3D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.805328 12 H s 46 -0.797758 10 C px + 24 0.731414 5 H s 50 -0.668660 11 H s + 39 -0.660064 9 H s 22 -0.649120 4 H s + 20 -0.621119 3 H s 37 0.526732 8 H s + 8 0.503205 1 C py 7 -0.440127 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.653165D-01 + MO Center= 5.7D-01, -4.9D-01, 3.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.997270 7 H s 37 -0.921327 8 H s + 32 0.662508 6 C py 24 0.602729 5 H s + 8 0.540661 1 C py 6 0.479430 1 C s + 52 -0.481745 12 H s 45 -0.468011 10 C s + 31 0.409920 6 C px 46 0.397451 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.818298D-01 + MO Center= -6.4D-01, 1.5D-01, -3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.677174 1 C s 45 -1.609141 10 C s + 24 -0.814549 5 H s 39 0.783542 9 H s + 20 -0.773839 3 H s 22 -0.762789 4 H s + 50 0.750175 11 H s 52 0.747781 12 H s + 7 -0.291967 1 C px 47 -0.282679 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.932450D-01 + MO Center= 4.8D-01, -3.2D-01, 5.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.454315 6 C s 35 -0.864414 7 H s + 37 -0.862365 8 H s 45 -0.693082 10 C s + 39 0.681820 9 H s 6 -0.603394 1 C s + 52 0.595833 12 H s 24 0.591906 5 H s + 20 0.563251 3 H s 50 -0.492268 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.959351D-01 + MO Center= -2.1D-01, 1.3D-04, 6.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.102708 6 C s 22 0.808363 4 H s + 50 0.780177 11 H s 9 -0.768045 1 C pz + 20 -0.743910 3 H s 35 -0.674064 7 H s + 48 -0.670223 10 C pz 39 -0.646428 9 H s + 37 -0.607308 8 H s 45 -0.525232 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.032820D-01 + MO Center= -9.2D-01, 3.6D-01, -4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.002163 11 H s 20 0.991119 3 H s + 39 -0.990106 9 H s 22 -0.964350 4 H s + 48 -0.796882 10 C pz 9 0.789096 1 C pz + 47 -0.491391 10 C py 8 0.457493 1 C py + 5 0.206836 1 C pz 44 -0.204932 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.346521D-01 + MO Center= 2.5D-01, -1.6D-01, 1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.058724 12 H s 24 1.039780 5 H s + 46 0.864429 10 C px 37 0.747061 8 H s + 35 -0.742559 7 H s 8 0.604564 1 C py + 22 -0.515623 4 H s 7 -0.506010 1 C px + 50 0.491995 11 H s 32 -0.481591 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.474430D-01 + MO Center= -2.4D-01, 5.8D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.803568 2 C s 6 -1.086896 1 C s + 45 -1.073947 10 C s 47 0.930949 10 C py + 7 -0.923425 1 C px 30 -0.695917 6 C s + 16 -0.598122 2 C px 8 -0.572220 1 C py + 48 -0.473965 10 C pz 18 -0.314544 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.425974D-01 + MO Center= 2.8D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.775759 2 C py 7 1.268106 1 C px + 16 1.256827 2 C px 32 -1.159717 6 C py + 37 1.123715 8 H s 45 -1.120254 10 C s + 35 -1.103760 7 H s 6 1.092696 1 C s + 47 1.092632 10 C py 18 -0.785019 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.338631D-01 + MO Center= 1.1D+00, -5.8D-01, 5.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.854344 6 C s 16 -2.523296 2 C px + 31 -2.365590 6 C px 15 -2.325938 2 C s + 18 -1.225677 2 C pz 17 1.192821 2 C py + 32 1.126037 6 C py 33 -1.124789 6 C pz + 8 -0.823307 1 C py 46 0.799953 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.507838D-01 + MO Center= -3.8D-01, 8.2D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.624701 10 C px 8 0.581781 1 C py + 42 0.470241 10 C px 4 -0.454241 1 C py + 9 -0.365078 1 C pz 23 0.363793 5 H s + 51 0.354916 12 H s 27 -0.302424 6 C px + 47 -0.280417 10 C py 5 0.273262 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.944016D-01 + MO Center= -2.2D-01, -3.0D-01, 7.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.007001 1 C px 3 -0.639820 1 C px + 32 -0.608727 6 C py 47 0.522454 10 C py + 16 0.454480 2 C px 31 -0.431863 6 C px + 46 -0.430494 10 C px 48 -0.411557 10 C pz + 43 -0.351418 10 C py 17 0.323149 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.031711D-01 + MO Center= 3.5D-01, -2.4D-01, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.583899 6 C pz 47 0.555728 10 C py + 9 0.535400 1 C pz 33 0.503902 6 C pz + 14 -0.441003 2 C pz 48 0.320537 10 C pz + 43 -0.317492 10 C py 13 -0.284844 2 C py + 5 -0.271282 1 C pz 16 -0.258672 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.091548D-01 + MO Center= 6.1D-02, 2.0D-01, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.815473 2 C px 47 -0.814863 10 C py + 15 -0.698738 2 C s 48 0.631167 10 C pz + 7 0.612317 1 C px 8 0.604105 1 C py + 43 0.542092 10 C py 30 -0.483472 6 C s + 18 0.473784 2 C pz 3 -0.457141 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.700551D-01 + MO Center= -3.6D-01, 8.3D-02, -1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.893345 10 C pz 9 0.865223 1 C pz + 8 0.545846 1 C py 44 0.531890 10 C pz + 47 -0.534457 10 C py 5 -0.511097 1 C pz + 19 0.329471 3 H s 21 -0.321229 4 H s + 38 -0.319021 9 H s 4 -0.317421 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.136810D-01 + MO Center= 7.2D-01, -3.8D-01, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.823856 6 C pz 29 -0.712119 6 C pz + 32 0.497605 6 C py 18 -0.453901 2 C pz + 28 -0.432659 6 C py 14 0.411656 2 C pz + 17 -0.352930 2 C py 13 0.265931 2 C py + 38 -0.257689 9 H s 49 0.254469 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.404767D-01 + MO Center= 4.9D-02, -1.0D-01, 3.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.978156 2 C py 47 0.758387 10 C py + 16 0.700975 2 C px 13 -0.630513 2 C py + 7 0.620756 1 C px 8 0.517490 1 C py + 48 -0.461694 10 C pz 18 -0.406123 2 C pz + 23 0.389518 5 H s 51 -0.389924 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.469563D-01 + MO Center= 1.2D+00, -6.5D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.670868 8 H s 31 -0.597555 6 C px + 34 0.579337 7 H s 30 -0.563968 6 C s + 7 -0.492980 1 C px 27 0.476678 6 C px + 12 0.469844 2 C px 46 -0.366540 10 C px + 33 -0.300329 6 C pz 32 0.246656 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.978720D-01 + MO Center= -1.0D-01, -5.4D-02, -4.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.659800 2 C px 30 -1.391688 6 C s + 18 1.116079 2 C pz 46 -1.072240 10 C px + 9 -0.793389 1 C pz 45 0.783509 10 C s + 6 0.754543 1 C s 17 -0.735405 2 C py + 8 0.690990 1 C py 24 0.579885 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.286445D-01 + MO Center= -1.5D-01, -2.6D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.167288 10 C pz 9 1.115240 1 C pz + 18 -1.053816 2 C pz 8 0.899745 1 C py + 17 -0.841699 2 C py 47 0.749631 10 C py + 22 -0.607246 4 H s 50 -0.606502 11 H s + 16 0.589279 2 C px 14 0.509741 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.668820D-01 + MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.993547 2 C px 30 -0.796137 6 C s + 46 -0.542218 10 C px 18 0.519515 2 C pz + 19 0.494679 3 H s 38 0.494379 9 H s + 21 0.483642 4 H s 49 0.482864 11 H s + 17 -0.448387 2 C py 8 0.444501 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.912856D-01 + MO Center= 8.3D-02, -9.5D-02, 1.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.330042 10 C px 17 -1.056401 2 C py + 8 0.910219 1 C py 52 -0.784799 12 H s + 24 0.765565 5 H s 16 -0.746328 2 C px + 9 -0.726819 1 C pz 6 -0.692900 1 C s + 7 -0.694900 1 C px 37 -0.684475 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.041495D+00 + MO Center= -7.5D-01, 1.9D-01, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.706239 2 C pz 20 0.709298 3 H s + 50 -0.615898 11 H s 22 -0.608810 4 H s + 19 -0.602514 3 H s 39 0.596034 9 H s + 21 0.559452 4 H s 49 0.550611 11 H s + 38 -0.543260 9 H s 14 -0.391260 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051798D+00 + MO Center= 9.5D-01, -5.5D-01, 5.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.474575 6 C py 35 1.320149 7 H s + 37 -1.312657 8 H s 31 0.978915 6 C px + 46 -0.741823 10 C px 28 -0.732456 6 C py + 33 -0.626611 6 C pz 8 -0.539072 1 C py + 22 0.492402 4 H s 27 -0.491966 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.075984D+00 + MO Center= -9.6D-01, 4.2D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.006470 9 H s 20 0.961395 3 H s + 50 0.948361 11 H s 22 -0.915754 4 H s + 38 0.625587 9 H s 49 -0.586527 11 H s + 9 0.582221 1 C pz 19 -0.576000 3 H s + 48 -0.573806 10 C pz 21 0.556118 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086914D+00 + MO Center= -1.1D-01, -1.5D-01, 4.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.809477 5 H s 51 -0.747610 12 H s + 24 -0.632467 5 H s 52 0.559716 12 H s + 17 -0.555897 2 C py 32 -0.524551 6 C py + 46 0.436705 10 C px 16 -0.423077 2 C px + 7 -0.400732 1 C px 31 -0.395373 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.108815D+00 + MO Center= 3.3D-01, -1.5D-01, 1.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.950978 12 H s 24 0.939782 5 H s + 51 -0.787921 12 H s 23 -0.736551 5 H s + 31 0.633724 6 C px 37 -0.633596 8 H s + 35 -0.603285 7 H s 30 0.415697 6 C s + 27 -0.400097 6 C px 6 -0.352402 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.141626D+00 + MO Center= -6.7D-01, 3.0D-01, -3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.837111 12 H s 8 0.801701 1 C py + 24 0.783100 5 H s 47 0.771162 10 C py + 46 0.649481 10 C px 6 -0.563007 1 C s + 45 0.544687 10 C s 38 0.496216 9 H s + 49 0.495471 11 H s 50 -0.491553 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.162803D+00 + MO Center= 2.6D-01, -2.4D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.728522 2 C px 30 -1.653462 6 C s + 31 1.420196 6 C px 18 1.349208 2 C pz + 17 -1.336362 2 C py 35 -0.749088 7 H s + 37 -0.732229 8 H s 15 0.726532 2 C s + 45 0.696145 10 C s 12 -0.666328 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.422794D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.286103 6 C s 26 -1.248976 6 C s + 11 -0.933798 2 C s 15 0.884553 2 C s + 16 -0.791853 2 C px 37 -0.609595 8 H s + 35 -0.599750 7 H s 2 -0.539817 1 C s + 41 -0.540663 10 C s 45 0.521081 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.517914D+00 + MO Center= 6.6D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.059774 2 C py 32 -2.213156 6 C py + 16 2.164691 2 C px 31 -1.476949 6 C px + 45 -1.398459 10 C s 18 -1.348057 2 C pz + 6 1.305703 1 C s 33 0.994936 6 C pz + 7 0.848760 1 C px 35 -0.767347 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742283D+00 + MO Center= 4.3D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.707174 6 C s 6 -1.967797 1 C s + 45 -1.858432 10 C s 15 -1.749158 2 C s + 16 -1.705812 2 C px 26 -1.310020 6 C s + 41 0.956399 10 C s 2 0.944257 1 C s + 31 -0.925278 6 C px 18 -0.747240 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.913312D+00 + MO Center= 4.6D-02, -9.7D-02, 2.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.964940 2 C s 45 -2.683609 10 C s + 6 -2.616444 1 C s 30 -2.228889 6 C s + 11 -1.630082 2 C s 41 0.959149 10 C s + 2 0.938037 1 C s 7 -0.610671 1 C px + 31 0.607597 6 C px 26 0.495585 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.035101D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.040194 1 C s 45 -4.006326 10 C s + 17 2.229034 2 C py 16 1.597512 2 C px + 2 -1.496978 1 C s 41 1.485619 10 C s + 18 -0.972894 2 C pz 32 -0.882485 6 C py + 7 0.759564 1 C px 47 0.744913 10 C py + + + center of mass + -------------- + x = 0.15989077 y = -0.23494168 z = 0.08689929 + + moments of inertia (a.u.) + ------------------ + 216.188008827003 -23.337932613013 -24.169363287285 + -23.337932613013 252.270051205360 78.765879286042 + -24.169363287285 78.765879286042 342.008614634316 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160619 -2.046692 -2.046692 3.932765 + 1 0 1 0 0.065276 3.524957 3.524957 -6.984638 + 1 0 0 1 -0.092586 -1.104482 -1.104482 2.116379 + + 2 2 0 0 -19.138294 -71.136923 -71.136923 123.135552 + 2 1 1 0 0.310317 -7.207482 -7.207482 14.725282 + 2 1 0 1 0.180642 -7.309020 -7.309020 14.798683 + 2 0 2 0 -19.465267 -60.944130 -60.944130 102.422993 + 2 0 1 1 -0.748729 24.673851 24.673851 -50.096430 + 2 0 0 2 -20.420924 -32.182351 -32.182351 43.943778 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.256096 -1.570298 0.355887 -0.001309 -0.000335 -0.000210 + 2 C 0.322624 -0.307345 0.194628 0.001400 0.000378 0.001480 + 3 H -2.968329 -2.008434 -1.554679 -0.001316 -0.000584 -0.003118 + 4 H -3.633583 -0.289711 1.251120 -0.001650 0.002319 0.000698 + 5 H -2.152178 -3.328504 1.447675 0.001323 -0.001487 0.000824 + 6 C 2.413964 -1.301841 1.196466 0.002262 -0.000669 0.000634 + 7 H 2.370059 -3.082534 2.219431 -0.001501 -0.001105 0.000205 + 8 H 4.225645 -0.351656 0.995912 0.000416 0.002148 -0.001743 + 9 H -0.239282 1.759050 -3.244089 -0.000662 -0.003787 -0.001995 + 10 C 0.359473 2.149399 -1.286904 0.000023 0.001315 -0.000263 + 11 H -0.970752 3.519513 -0.453762 -0.001930 0.001549 0.002521 + 12 H 2.261395 2.978149 -1.305690 0.002943 0.000259 0.000968 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 8 energy= -156.372904 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 88.9 + Time prior to 1st pass: 88.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3731181614 -2.75D+02 1.87D-04 9.49D-05 89.0 + d= 0,ls=0.0,diis 2 -156.3731352314 -1.71D-05 8.11D-05 1.00D-05 89.0 + d= 0,ls=0.0,diis 3 -156.3731355101 -2.79D-07 4.12D-05 8.48D-06 89.0 + d= 0,ls=0.0,diis 4 -156.3731365162 -1.01D-06 9.22D-06 3.34D-07 89.1 + d= 0,ls=0.0,diis 5 -156.3731365607 -4.45D-08 1.58D-06 1.15D-08 89.1 + + + Total DFT energy = -156.373136560654 + One electron energy = -444.266564484568 + Coulomb energy = 193.394861313950 + Exchange-Corr. energy = -24.579989633619 + Nuclear repulsion energy = 119.078556243584 + + Numeric. integr. density = 31.999999391491 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013027D+01 + MO Center= 1.7D-01, -1.6D-01, 9.4D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985484 2 C s 11 0.109921 2 C s + 15 -0.094638 2 C s 30 0.033049 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011414D+01 + MO Center= -8.6D-01, -3.7D-01, -1.9D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.862170 1 C s 40 -0.479506 10 C s + 2 0.099423 1 C s 6 -0.086095 1 C s + 41 -0.056666 10 C s 45 0.052677 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011354D+01 + MO Center= -1.4D-01, 6.7D-01, -4.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.861587 10 C s 1 0.478459 1 C s + 41 0.097194 10 C s 45 -0.078433 10 C s + 2 0.052610 1 C s 6 -0.038854 1 C s + 10 0.028006 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010208D+01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985119 6 C s 26 0.106443 6 C s + 30 -0.080992 6 C s 15 0.025357 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.021269D-01 + MO Center= 1.2D-01, -1.4D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332086 2 C s 45 0.239974 10 C s + 6 0.238038 1 C s 30 0.200771 6 C s + 11 0.171662 2 C s 10 -0.161941 2 C s + 26 0.114074 6 C s 25 -0.103403 6 C s + 40 -0.099708 10 C s 1 -0.098806 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.892950D-01 + MO Center= -4.7D-01, 8.8D-02, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.471090 1 C s 45 -0.453207 10 C s + 1 -0.154293 1 C s 40 0.148306 10 C s + 2 0.145839 1 C s 41 -0.140010 10 C s + 13 -0.108028 2 C py 23 0.094746 5 H s + 51 -0.091636 12 H s 19 0.086334 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.781446D-01 + MO Center= 4.0D-01, -2.3D-01, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416906 6 C s 45 -0.306115 10 C s + 6 -0.279619 1 C s 26 0.172484 6 C s + 25 -0.163633 6 C s 12 0.159660 2 C px + 40 0.100000 10 C s 41 -0.096097 10 C s + 34 0.095047 7 H s 36 0.094359 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.192300D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466401 2 C s 30 -0.283226 6 C s + 45 -0.187495 10 C s 6 -0.186111 1 C s + 27 -0.177259 6 C px 3 0.139477 1 C px + 11 0.139012 2 C s 43 -0.139461 10 C py + 10 -0.134881 2 C s 34 -0.126295 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.516055D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.217717 6 C py 3 -0.171137 1 C px + 13 0.156529 2 C py 34 -0.148978 7 H s + 36 0.142142 8 H s 27 0.140900 6 C px + 32 0.140574 6 C py 35 -0.120249 7 H s + 42 0.119176 10 C px 12 0.117926 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.425436D-01 + MO Center= 1.6D-01, -1.7D-01, 9.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196940 1 C py 42 -0.190864 10 C px + 12 -0.187501 2 C px 27 0.183548 6 C px + 23 -0.152796 5 H s 51 -0.150228 12 H s + 8 0.141089 1 C py 46 -0.140614 10 C px + 30 0.127386 6 C s 16 -0.125301 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.296984D-01 + MO Center= -5.7D-01, 2.1D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.214312 10 C pz 5 0.208541 1 C pz + 48 0.158176 10 C pz 9 0.153757 1 C pz + 38 -0.140806 9 H s 49 0.137261 11 H s + 19 -0.135330 3 H s 21 0.135470 4 H s + 14 0.133752 2 C pz 39 -0.129868 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.842788D-01 + MO Center= -7.6D-01, 2.4D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240613 1 C pz 44 -0.232651 10 C pz + 9 0.192736 1 C pz 48 -0.186351 10 C pz + 19 -0.164180 3 H s 21 0.161789 4 H s + 38 0.161565 9 H s 49 -0.158195 11 H s + 20 -0.149836 3 H s 22 0.147493 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.693827D-01 + MO Center= -9.9D-03, -1.9D-01, 7.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.231050 10 C px 4 0.197558 1 C py + 46 0.181061 10 C px 23 -0.179812 5 H s + 24 -0.169956 5 H s 51 0.165474 12 H s + 8 0.156662 1 C py 52 0.156396 12 H s + 28 -0.148342 6 C py 5 -0.138701 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.644703D-01 + MO Center= -2.0D-02, 5.3D-02, -7.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230715 2 C px 3 -0.199765 1 C px + 27 -0.199550 6 C px 42 -0.194245 10 C px + 46 -0.165426 10 C px 7 -0.154737 1 C px + 16 0.145001 2 C px 50 0.116351 11 H s + 51 -0.116822 12 H s 14 0.111832 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.335732D-01 + MO Center= 2.7D-01, -2.1D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.230817 2 C py 43 -0.222755 10 C py + 3 -0.203547 1 C px 47 -0.174354 10 C py + 17 0.160181 2 C py 7 -0.156574 1 C px + 12 0.156372 2 C px 4 -0.152236 1 C py + 35 0.151597 7 H s 37 -0.150111 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.417572D-01 + MO Center= 5.9D-01, -3.6D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.322467 6 C pz 29 0.297593 6 C pz + 18 0.265589 2 C pz 14 0.262790 2 C pz + 32 0.189337 6 C py 28 0.175075 6 C py + 13 0.155364 2 C py 17 0.155902 2 C py + 39 0.125569 9 H s 20 0.124757 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.559256D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.544167 6 C pz 18 0.522931 2 C pz + 32 -0.320760 6 C py 14 0.318398 2 C pz + 17 0.311086 2 C py 29 -0.291930 6 C pz + 20 0.268225 3 H s 39 0.264792 9 H s + 22 -0.254660 4 H s 50 -0.251355 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.186219D-01 + MO Center= -1.9D-01, 1.6D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.228679 1 C s 45 1.223412 10 C s + 52 -0.690404 12 H s 24 -0.683579 5 H s + 30 0.663095 6 C s 22 -0.622434 4 H s + 20 -0.617868 3 H s 50 -0.618888 11 H s + 39 -0.615212 9 H s 37 -0.531792 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.568863D-01 + MO Center= -2.2D-01, 9.7D-02, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.793070 10 C px 52 0.794546 12 H s + 24 0.750254 5 H s 39 -0.664068 9 H s + 50 -0.666259 11 H s 22 -0.653695 4 H s + 20 -0.637257 3 H s 8 0.517929 1 C py + 37 0.498061 8 H s 7 -0.442284 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.654155D-01 + MO Center= 5.9D-01, -4.5D-01, 3.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.982110 7 H s 37 -0.934131 8 H s + 32 0.653070 6 C py 24 0.565632 5 H s + 8 0.520401 1 C py 6 0.505484 1 C s + 45 -0.497423 10 C s 52 -0.494370 12 H s + 31 0.424582 6 C px 46 0.414021 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.822249D-01 + MO Center= -6.2D-01, 1.7D-01, -3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.659383 1 C s 45 -1.623109 10 C s + 24 -0.813402 5 H s 52 0.776471 12 H s + 39 0.770371 9 H s 20 -0.764679 3 H s + 22 -0.762176 4 H s 50 0.754703 11 H s + 7 -0.301912 1 C px 47 -0.298317 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.940887D-01 + MO Center= 9.8D-01, -5.6D-01, 3.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.748460 6 C s 35 -1.035914 7 H s + 37 -1.028538 8 H s 45 -0.807114 10 C s + 6 -0.745851 1 C s 52 0.701423 12 H s + 24 0.693426 5 H s 39 0.408993 9 H s + 18 -0.327045 2 C pz 16 -0.324439 2 C px + + Vector 23 Occ=0.000000D+00 E= 1.962689D-01 + MO Center= -7.0D-01, 2.4D-01, -2.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.925083 4 H s 50 0.904588 11 H s + 20 -0.882757 3 H s 39 -0.844340 9 H s + 9 -0.839037 1 C pz 48 -0.790892 10 C pz + 30 0.559385 6 C s 47 -0.468389 10 C py + 8 -0.430492 1 C py 18 0.397955 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.034235D-01 + MO Center= -9.2D-01, 3.6D-01, -4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.000409 11 H s 39 -0.994894 9 H s + 20 0.989115 3 H s 22 -0.973409 4 H s + 48 -0.799026 10 C pz 9 0.789915 1 C pz + 47 -0.487952 10 C py 8 0.466609 1 C py + 5 0.206144 1 C pz 44 -0.206268 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.348925D-01 + MO Center= 2.4D-01, -1.8D-01, 1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.055530 12 H s 24 1.046182 5 H s + 46 0.869490 10 C px 37 0.747717 8 H s + 35 -0.742438 7 H s 8 0.590338 1 C py + 7 -0.531614 1 C px 22 -0.505830 4 H s + 32 -0.484393 6 C py 50 0.486785 11 H s + + Vector 26 Occ=0.000000D+00 E= 2.474091D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.812501 2 C s 6 -1.083494 1 C s + 45 -1.074165 10 C s 47 0.932081 10 C py + 7 -0.904370 1 C px 30 -0.695582 6 C s + 8 -0.591762 1 C py 16 -0.592440 2 C px + 48 -0.497462 10 C pz 18 -0.304035 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.431968D-01 + MO Center= 2.7D-01, -2.0D-01, 1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.788024 2 C py 7 1.279826 1 C px + 16 1.254506 2 C px 32 -1.150218 6 C py + 37 1.115356 8 H s 45 -1.116033 10 C s + 6 1.102796 1 C s 35 -1.105424 7 H s + 47 1.095206 10 C py 18 -0.791704 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.349015D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.848049 6 C s 16 -2.519535 2 C px + 31 -2.364321 6 C px 15 -2.332133 2 C s + 18 -1.246086 2 C pz 17 1.191265 2 C py + 33 -1.158017 6 C pz 32 1.123052 6 C py + 8 -0.824423 1 C py 46 0.801768 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.496992D-01 + MO Center= -3.8D-01, 8.8D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.631146 10 C px 8 0.583848 1 C py + 42 0.472492 10 C px 4 -0.455576 1 C py + 9 -0.362644 1 C pz 23 0.362430 5 H s + 51 0.357458 12 H s 27 -0.295333 6 C px + 5 0.271620 1 C pz 47 -0.269405 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.938403D-01 + MO Center= -1.1D-01, -1.8D-01, 2.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.941957 1 C px 32 -0.611169 6 C py + 47 0.606360 10 C py 3 -0.593596 1 C px + 48 -0.444335 10 C pz 31 -0.429902 6 C px + 46 -0.406262 10 C px 43 -0.403034 10 C py + 17 0.367121 2 C py 16 0.361549 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.027851D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.559067 6 C pz 9 0.518417 1 C pz + 33 0.491675 6 C pz 14 -0.465169 2 C pz + 48 0.431076 10 C pz 47 0.403734 10 C py + 13 -0.289144 2 C py 28 -0.286650 6 C py + 32 0.275588 6 C py 5 -0.269896 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.090124D-01 + MO Center= -4.8D-02, 9.8D-02, -9.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.875181 2 C px 47 -0.848384 10 C py + 15 -0.725243 2 C s 7 0.718573 1 C px + 8 0.590990 1 C py 43 0.552732 10 C py + 48 0.548580 10 C pz 3 -0.529792 1 C px + 30 -0.509118 6 C s 18 0.470146 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.693372D-01 + MO Center= -3.6D-01, 8.1D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.888646 10 C pz 9 0.875334 1 C pz + 8 0.536330 1 C py 47 -0.530235 10 C py + 44 0.523378 10 C pz 5 -0.514032 1 C pz + 19 0.324389 3 H s 21 -0.321614 4 H s + 38 -0.320304 9 H s 4 -0.312196 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.132460D-01 + MO Center= 7.2D-01, -4.0D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.829619 6 C pz 29 -0.719274 6 C pz + 32 0.497371 6 C py 18 -0.480087 2 C pz + 28 -0.432171 6 C py 14 0.416230 2 C pz + 17 -0.322735 2 C py 13 0.257481 2 C py + 38 -0.250456 9 H s 49 0.248990 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.409951D-01 + MO Center= -7.2D-03, -8.0D-02, 3.1D-04, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.012367 2 C py 47 0.777809 10 C py + 16 0.705887 2 C px 7 0.683264 1 C px + 13 -0.622602 2 C py 8 0.512227 1 C py + 48 -0.454098 10 C pz 18 -0.435253 2 C pz + 23 0.395719 5 H s 51 -0.395207 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.473630D-01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.665797 8 H s 31 0.629853 6 C px + 34 -0.614198 7 H s 30 0.550824 6 C s + 27 -0.476833 6 C px 12 -0.433896 2 C px + 7 0.426602 1 C px 46 0.337885 10 C px + 33 0.312758 6 C pz 32 -0.278640 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.995823D-01 + MO Center= -1.0D-01, -4.1D-02, -3.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.734388 2 C px 30 -1.431269 6 C s + 46 -1.127245 10 C px 18 1.009708 2 C pz + 17 -0.792330 2 C py 45 0.787456 10 C s + 6 0.776136 1 C s 8 0.768045 1 C py + 9 -0.710820 1 C pz 24 0.593613 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.291756D-01 + MO Center= -1.5D-01, -2.3D-02, -7.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.207241 10 C pz 9 1.184433 1 C pz + 18 -1.153226 2 C pz 8 0.820552 1 C py + 17 -0.784440 2 C py 47 0.751148 10 C py + 22 -0.579438 4 H s 50 -0.581169 11 H s + 14 0.538398 2 C pz 20 0.520653 3 H s + + Vector 39 Occ=0.000000D+00 E= 9.686453D-01 + MO Center= -5.9D-01, 1.9D-01, -3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.984866 2 C px 30 -0.788358 6 C s + 46 -0.530552 10 C px 18 0.507357 2 C pz + 19 0.491580 3 H s 38 0.491220 9 H s + 21 0.486231 4 H s 49 0.487091 11 H s + 17 -0.455487 2 C py 8 0.449737 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.923011D-01 + MO Center= 8.5D-02, -1.1D-01, 3.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.325757 10 C px 17 -1.057205 2 C py + 8 0.925060 1 C py 52 -0.776362 12 H s + 24 0.769128 5 H s 16 -0.736368 2 C px + 9 -0.714614 1 C pz 6 -0.694843 1 C s + 7 -0.697037 1 C px 45 0.692170 10 C s + + Vector 41 Occ=0.000000D+00 E= 1.042674D+00 + MO Center= -7.5D-01, 2.2D-01, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.690570 2 C pz 20 0.686445 3 H s + 50 -0.635056 11 H s 22 -0.623823 4 H s + 39 0.611041 9 H s 19 -0.587513 3 H s + 21 0.562893 4 H s 49 0.558967 11 H s + 38 -0.552007 9 H s 14 -0.386451 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052226D+00 + MO Center= 9.6D-01, -5.4D-01, 5.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.466510 6 C py 35 1.318804 7 H s + 37 -1.314992 8 H s 31 0.991741 6 C px + 46 -0.749385 10 C px 28 -0.729393 6 C py + 33 -0.628497 6 C pz 8 -0.538362 1 C py + 27 -0.497241 6 C px 24 -0.482532 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.076323D+00 + MO Center= -9.9D-01, 4.1D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.983645 9 H s 20 0.960112 3 H s + 50 0.957098 11 H s 22 -0.937096 4 H s + 38 0.606325 9 H s 9 0.587519 1 C pz + 49 -0.588061 11 H s 19 -0.578836 3 H s + 48 -0.580043 10 C pz 21 0.570960 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086095D+00 + MO Center= -8.5D-02, -8.3D-02, -8.2D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.783354 5 H s 51 -0.761871 12 H s + 24 -0.600276 5 H s 52 0.575638 12 H s + 17 -0.540690 2 C py 32 -0.539311 6 C py + 46 0.433651 10 C px 16 -0.401235 2 C px + 31 -0.389671 6 C px 7 -0.379561 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.109096D+00 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.945383 5 H s 52 0.945628 12 H s + 51 -0.772333 12 H s 23 -0.755285 5 H s + 31 0.640959 6 C px 37 -0.629846 8 H s + 35 -0.610311 7 H s 30 0.409987 6 C s + 27 -0.402839 6 C px 6 -0.329730 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.141910D+00 + MO Center= -6.8D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.829366 12 H s 8 0.804918 1 C py + 24 0.802658 5 H s 47 0.748729 10 C py + 46 0.633124 10 C px 6 -0.551843 1 C s + 45 0.542652 10 C s 38 0.487916 9 H s + 49 0.487457 11 H s 19 -0.478627 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.164450D+00 + MO Center= 2.6D-01, -2.3D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.728697 2 C px 30 -1.651118 6 C s + 31 1.405968 6 C px 18 1.362915 2 C pz + 17 -1.315315 2 C py 35 -0.742286 7 H s + 37 -0.732884 8 H s 15 0.726848 2 C s + 33 0.684698 6 C pz 45 0.682217 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.422845D+00 + MO Center= 4.8D-01, -3.1D-01, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283127 6 C s 26 -1.249233 6 C s + 11 -0.932129 2 C s 15 0.890988 2 C s + 16 -0.781444 2 C px 37 -0.608777 8 H s + 35 -0.603729 7 H s 2 -0.540383 1 C s + 41 -0.540734 10 C s 45 0.516612 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516978D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.077660 2 C py 32 -2.191376 6 C py + 16 2.158951 2 C px 31 -1.490863 6 C px + 45 -1.381385 10 C s 18 -1.358863 2 C pz + 6 1.336410 1 C s 33 0.978182 6 C pz + 7 0.856247 1 C px 35 -0.750247 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742502D+00 + MO Center= 4.3D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.722864 6 C s 6 -1.927129 1 C s + 45 -1.874534 10 C s 15 -1.782278 2 C s + 16 -1.670171 2 C px 26 -1.312573 6 C s + 31 -0.950378 6 C px 41 0.948323 10 C s + 2 0.941175 1 C s 18 -0.785342 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.913210D+00 + MO Center= 3.6D-02, -9.9D-02, 2.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.943047 2 C s 45 -2.681653 10 C s + 6 -2.654445 1 C s 30 -2.196605 6 C s + 11 -1.624785 2 C s 41 0.958888 10 C s + 2 0.951566 1 C s 7 -0.612673 1 C px + 31 0.591682 6 C px 24 0.493410 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.033064D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.040106 1 C s 45 -4.026452 10 C s + 17 2.240152 2 C py 16 1.585117 2 C px + 2 -1.492603 1 C s 41 1.488241 10 C s + 18 -0.985170 2 C pz 32 -0.875330 6 C py + 7 0.756168 1 C px 47 0.736537 10 C py + + + center of mass + -------------- + x = 0.15923127 y = -0.23578654 z = 0.08309197 + + moments of inertia (a.u.) + ------------------ + 217.190141082679 -23.528405601272 -24.416326479441 + -23.528405601272 251.968418373931 79.309355571797 + -24.416326479441 79.309355571797 341.517567058730 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161094 -2.036158 -2.036158 3.911221 + 1 0 1 0 0.071053 3.533579 3.533579 -6.996104 + 1 0 0 1 -0.087006 -1.057860 -1.057860 2.028713 + + 2 2 0 0 -19.134412 -70.861701 -70.861701 122.588991 + 2 1 1 0 0.312140 -7.266385 -7.266385 14.844910 + 2 1 0 1 0.199214 -7.386017 -7.386017 14.971248 + 2 0 2 0 -19.451735 -61.084615 -61.084615 102.717495 + 2 0 1 1 -0.778470 24.843853 24.843853 -50.466175 + 2 0 0 2 -20.388436 -32.358102 -32.358102 44.327767 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.250408 -1.575916 0.354133 -0.001104 -0.000365 -0.000012 + 2 C 0.323470 -0.311343 0.178314 0.000931 0.000177 0.000803 + 3 H -2.978706 -2.000184 -1.548834 -0.000683 -0.000268 -0.001874 + 4 H -3.618170 -0.305849 1.271912 -0.000927 0.001403 0.000479 + 5 H -2.142362 -3.339589 1.433004 0.000815 -0.000916 0.000518 + 6 C 2.406998 -1.299888 1.202227 0.001461 -0.000574 0.000593 + 7 H 2.359484 -3.074294 2.234814 -0.000814 -0.000799 0.000202 + 8 H 4.224526 -0.359229 1.025494 0.000320 0.001271 -0.000968 + 9 H -0.266696 1.802843 -3.248879 -0.000395 -0.001965 -0.001201 + 10 C 0.357342 2.151046 -1.295611 -0.000286 0.000937 -0.000666 + 11 H -0.950674 3.524682 -0.440882 -0.001165 0.000967 0.001536 + 12 H 2.259410 2.972118 -1.332294 0.001847 0.000134 0.000591 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 9 energy= -156.373137 + string: sum0,sum0_old= 1.5522637658700457E-003 2.1272931869678905E-003 1 T 1.0000000000000000 5 + string: gmax,grms,xrms,xmax= 1.6002256236732723E-002 2.0764979639006295E-003 9.9445908630617936E-003 0.17771189424680828 +@zts 5 0.009945 0.177712 -156.3659875 -156.3723281 -156.3732425 -156.3659875 -156.3714035 89.3 + string: Path Energy # 5 + string: 1 -156.36598746779262 + string: 2 -156.36904223668134 + string: 3 -156.37099592992945 + string: 4 -156.37173074021385 + string: 5 -156.37204782234352 + string: 6 -156.37232812182060 + string: 7 -156.37261975225459 + string: 8 -156.37290424782864 + string: 9 -156.37313656065396 + string: 10 -156.37324254913509 + string: iteration # 6 + string: Fixed Point step + string: = 2.4791822985159627E-004 + string: = 2.2801782795923223E-003 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 89.4 + Time prior to 1st pass: 89.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3691152406 -2.76D+02 7.55D-05 1.34D-05 89.4 + d= 0,ls=0.0,diis 2 -156.3691170596 -1.82D-06 4.50D-05 3.79D-06 89.5 + d= 0,ls=0.0,diis 3 -156.3691172847 -2.25D-07 2.42D-05 2.01D-06 89.5 + d= 0,ls=0.0,diis 4 -156.3691175265 -2.42D-07 5.79D-06 2.24D-07 89.6 + + + Total DFT energy = -156.369117526541 + One electron energy = -445.699269922593 + Coulomb energy = 194.124697620517 + Exchange-Corr. energy = -24.601680190633 + Nuclear repulsion energy = 119.807134966168 + + Numeric. integr. density = 31.999990421732 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012712D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985379 2 C s 11 0.110213 2 C s + 15 -0.096125 2 C s 30 0.033563 6 C s + 1 -0.026757 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011380D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981088 1 C s 2 0.112241 1 C s + 40 -0.099121 10 C s 6 -0.095226 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011112D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981041 10 C s 41 0.111873 10 C s + 1 0.097803 1 C s 45 -0.093356 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009896D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985166 6 C s 26 0.106585 6 C s + 30 -0.081599 6 C s 15 0.025630 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.065748D-01 + MO Center= 1.3D-01, -1.1D-01, 5.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332621 2 C s 45 0.247314 10 C s + 6 0.229478 1 C s 30 0.195207 6 C s + 11 0.171053 2 C s 10 -0.162441 2 C s + 26 0.112056 6 C s 40 -0.103417 10 C s + 41 0.102308 10 C s 25 -0.101434 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.909964D-01 + MO Center= -5.7D-01, -9.0D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508996 1 C s 45 -0.409295 10 C s + 1 -0.166237 1 C s 2 0.157058 1 C s + 40 0.133425 10 C s 41 -0.125250 10 C s + 23 0.101027 5 H s 12 -0.100341 2 C px + 13 -0.100476 2 C py 19 0.093828 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.784554D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414972 6 C s 45 -0.352599 10 C s + 6 -0.213984 1 C s 26 0.172767 6 C s + 25 -0.164277 6 C s 12 0.152088 2 C px + 40 0.114900 10 C s 41 -0.109988 10 C s + 13 -0.097310 2 C py 34 0.097647 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.179174D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470610 2 C s 30 -0.279160 6 C s + 45 -0.198613 10 C s 6 -0.186696 1 C s + 27 -0.179720 6 C px 3 0.146372 1 C px + 43 -0.143099 10 C py 11 0.137690 2 C s + 10 -0.134286 2 C s 36 -0.125732 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.513689D-01 + MO Center= 4.4D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.223416 6 C py 3 -0.164644 1 C px + 34 -0.157015 7 H s 32 0.140942 6 C py + 13 0.137749 2 C py 36 0.135538 8 H s + 12 0.132540 2 C px 35 -0.126301 7 H s + 43 -0.126174 10 C py 27 0.121618 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.441255D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.189753 6 C px 4 0.185818 1 C py + 12 -0.179186 2 C px 42 -0.179975 10 C px + 23 -0.149825 5 H s 51 -0.149992 12 H s + 30 0.138244 6 C s 43 -0.136826 10 C py + 8 0.132073 1 C py 46 -0.132233 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.363887D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.235573 10 C pz 38 -0.170411 9 H s + 48 0.169303 10 C pz 5 0.156538 1 C pz + 39 -0.150995 9 H s 4 0.146479 1 C py + 21 0.129541 4 H s 49 0.127826 11 H s + 43 0.123762 10 C py 22 0.117644 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.882151D-01 + MO Center= -8.5D-01, -2.1D-02, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.279133 1 C pz 9 0.222842 1 C pz + 19 -0.193466 3 H s 44 -0.187768 10 C pz + 20 -0.178608 3 H s 21 0.151526 4 H s + 48 -0.150320 10 C pz 38 0.147622 9 H s + 43 -0.147747 10 C py 49 -0.140090 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.701800D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209577 1 C py 23 -0.196181 5 H s + 27 -0.194722 6 C px 24 -0.183672 5 H s + 8 0.170507 1 C py 3 -0.166884 1 C px + 42 0.145485 10 C px 5 -0.142637 1 C pz + 36 -0.143139 8 H s 37 -0.142554 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.593460D-01 + MO Center= 2.1D-01, 5.4D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271143 10 C px 12 -0.231201 2 C px + 46 0.225993 10 C px 51 0.183018 12 H s + 52 0.182218 12 H s 3 0.177345 1 C px + 27 0.157330 6 C px 50 -0.144839 11 H s + 16 -0.143122 2 C px 7 0.136646 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.329723D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.253971 2 C py 43 -0.216186 10 C py + 17 0.176491 2 C py 3 -0.173818 1 C px + 44 0.171595 10 C pz 35 0.165228 7 H s + 47 -0.165976 10 C py 4 -0.158847 1 C py + 28 -0.152996 6 C py 34 0.149112 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407217D-01 + MO Center= 6.0D-01, -3.8D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329194 6 C pz 29 0.303004 6 C pz + 18 0.283027 2 C pz 14 0.273649 2 C pz + 32 0.184791 6 C py 28 0.174106 6 C py + 13 0.135659 2 C py 17 0.135062 2 C py + 39 0.132536 9 H s 20 0.127621 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.748615D-02 + MO Center= 5.2D-01, -3.7D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551133 6 C pz 18 0.538046 2 C pz + 20 0.340184 3 H s 14 0.327338 2 C pz + 32 -0.320118 6 C py 17 0.296839 2 C py + 29 -0.289889 6 C pz 39 0.290639 9 H s + 22 -0.210782 4 H s 50 -0.199175 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.180088D-01 + MO Center= -2.4D-01, 7.4D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236547 1 C s 45 1.223368 10 C s + 22 -0.666305 4 H s 39 -0.658039 9 H s + 50 -0.644473 11 H s 52 -0.642232 12 H s + 30 0.637275 6 C s 20 -0.629985 3 H s + 24 -0.632683 5 H s 37 -0.532517 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.551515D-01 + MO Center= -2.0D-02, 2.0D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.861740 12 H s 46 -0.798560 10 C px + 24 0.784664 5 H s 50 -0.682492 11 H s + 39 -0.659379 9 H s 22 -0.579805 4 H s + 37 0.568879 8 H s 8 0.478509 1 C py + 20 -0.461116 3 H s 30 -0.445503 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.682682D-01 + MO Center= 5.2D-01, -5.6D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.034639 7 H s 37 -0.902541 8 H s + 24 0.702907 5 H s 32 0.680225 6 C py + 8 0.609884 1 C py 52 -0.467019 12 H s + 22 -0.413522 4 H s 50 0.401331 11 H s + 6 0.391044 1 C s 46 0.383787 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.831385D-01 + MO Center= -7.2D-01, 8.4D-02, -2.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.781500 1 C s 45 -1.528532 10 C s + 20 -0.853142 3 H s 22 -0.851717 4 H s + 39 0.774684 9 H s 24 -0.752695 5 H s + 50 0.705608 11 H s 52 0.700538 12 H s + 7 -0.311349 1 C px 37 0.236887 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.899510D-01 + MO Center= 7.2D-02, -7.5D-02, -2.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.095648 6 C s 39 0.894897 9 H s + 37 -0.724605 8 H s 20 0.678133 3 H s + 50 -0.669102 11 H s 22 -0.662854 4 H s + 35 -0.649328 7 H s 45 -0.608505 10 C s + 48 0.595454 10 C pz 8 0.526034 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.995368D-01 + MO Center= 2.3D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.447517 6 C s 35 -0.887100 7 H s + 45 -0.800693 10 C s 37 -0.782859 8 H s + 22 0.717267 4 H s 9 -0.674449 1 C pz + 20 -0.646262 3 H s 52 0.639774 12 H s + 50 0.622769 11 H s 6 -0.526294 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.077355D-01 + MO Center= -8.2D-01, 2.9D-01, -5.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.070531 3 H s 39 -1.032317 9 H s + 50 0.996566 11 H s 9 0.840712 1 C pz + 22 -0.835124 4 H s 48 -0.807318 10 C pz + 47 -0.525489 10 C py 8 0.323063 1 C py + 45 -0.264643 10 C s 52 0.262514 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.349962D-01 + MO Center= 2.0D-01, -1.8D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.068667 5 H s 52 -1.007830 12 H s + 35 -0.815475 7 H s 46 0.814646 10 C px + 8 0.686263 1 C py 37 0.682304 8 H s + 22 -0.613480 4 H s 45 0.592832 10 C s + 50 0.569508 11 H s 32 -0.473052 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.545514D-01 + MO Center= -2.5D-01, -3.9D-02, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.852212 2 C s 6 -1.112864 1 C s + 45 -1.067482 10 C s 7 -0.999919 1 C px + 47 0.972842 10 C py 30 -0.728667 6 C s + 16 -0.609799 2 C px 8 -0.527875 1 C py + 46 0.370605 10 C px 48 -0.367365 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.446366D-01 + MO Center= 3.0D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.781007 2 C py 16 1.343815 2 C px + 7 1.268442 1 C px 32 -1.212086 6 C py + 45 -1.207292 10 C s 37 1.152489 8 H s + 47 1.134373 10 C py 6 1.119888 1 C s + 35 -1.097088 7 H s 18 -0.767173 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.329839D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.917211 6 C s 16 -2.587312 2 C px + 31 -2.430494 6 C px 15 -2.329000 2 C s + 17 1.273460 2 C py 32 1.171627 6 C py + 18 -1.144843 2 C pz 33 -0.980204 6 C pz + 8 -0.851150 1 C py 46 0.812289 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.501587D-01 + MO Center= -4.0D-01, 1.0D-01, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.589524 10 C px 8 0.572778 1 C py + 42 0.463138 10 C px 4 -0.453064 1 C py + 9 -0.370937 1 C pz 23 0.364198 5 H s + 51 0.355244 12 H s 47 -0.346859 10 C py + 15 -0.305867 2 C s 27 -0.301177 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.897736D-01 + MO Center= -3.7D-01, -5.7D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.073134 1 C px 3 -0.704578 1 C px + 16 0.641883 2 C px 32 -0.561912 6 C py + 46 -0.443571 10 C px 31 -0.408910 6 C px + 6 0.362475 1 C s 48 -0.350558 10 C pz + 27 0.323235 6 C px 15 -0.295584 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.053617D-01 + MO Center= 4.0D-01, -2.4D-02, 2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.850181 10 C py 29 -0.602398 6 C pz + 9 0.570749 1 C pz 33 0.550250 6 C pz + 43 -0.464386 10 C py 17 0.400776 2 C py + 14 -0.376577 2 C pz 16 -0.342612 2 C px + 49 -0.283286 11 H s 5 -0.272827 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.173011D-01 + MO Center= 1.7D-01, 1.9D-01, -2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.689800 2 C px 47 -0.674267 10 C py + 48 0.655098 10 C pz 8 0.612730 1 C py + 15 -0.573847 2 C s 43 0.489020 10 C py + 7 0.485100 1 C px 44 -0.480529 10 C pz + 30 -0.421592 6 C s 18 0.407992 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680075D-01 + MO Center= -2.9D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.926598 10 C pz 9 -0.740196 1 C pz + 47 0.613225 10 C py 44 -0.584504 10 C pz + 8 -0.580195 1 C py 5 0.456998 1 C pz + 19 -0.341879 3 H s 38 0.341479 9 H s + 4 0.318514 1 C py 21 0.309729 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.155723D-01 + MO Center= 5.9D-01, -2.3D-01, 3.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.682646 6 C pz 29 -0.603790 6 C pz + 17 -0.573410 2 C py 16 0.536820 2 C px + 32 0.538970 6 C py 30 -0.511784 6 C s + 28 -0.479800 6 C py 48 -0.464922 10 C pz + 9 -0.327352 1 C pz 14 0.321751 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.418913D-01 + MO Center= 3.8D-01, -6.1D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.811636 2 C px 17 0.769569 2 C py + 13 -0.649613 2 C py 47 0.631937 10 C py + 30 -0.532489 6 C s 8 0.505795 1 C py + 34 0.470771 7 H s 48 -0.448483 10 C pz + 9 -0.395923 1 C pz 51 -0.378908 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.521360D-01 + MO Center= 9.2D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.645679 8 H s 7 0.638633 1 C px + 12 -0.587508 2 C px 31 0.500671 6 C px + 16 0.462573 2 C px 17 0.452001 2 C py + 30 0.452522 6 C s 34 -0.438776 7 H s + 27 -0.413287 6 C px 46 0.342553 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.808907D-01 + MO Center= -9.5D-02, -3.3D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.540286 2 C pz 9 -1.007674 1 C pz + 16 0.986598 2 C px 30 -0.930230 6 C s + 45 0.730423 10 C s 46 -0.688187 10 C px + 14 -0.633191 2 C pz 6 0.566530 1 C s + 17 -0.525929 2 C py 7 -0.480891 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.331087D-01 + MO Center= -1.8D-01, -1.9D-02, -8.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.192068 1 C py 16 1.179609 2 C px + 17 -1.089177 2 C py 48 0.998373 10 C pz + 30 -0.884666 6 C s 46 -0.829931 10 C px + 9 0.718803 1 C pz 47 0.721859 10 C py + 22 -0.708126 4 H s 50 -0.708618 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.755697D-01 + MO Center= -6.5D-01, 1.6D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.909723 2 C px 30 -0.816739 6 C s + 18 0.700021 2 C pz 9 -0.557009 1 C pz + 20 -0.557744 3 H s 8 0.537336 1 C py + 19 0.530736 3 H s 17 -0.508041 2 C py + 38 0.481430 9 H s 21 0.471989 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.929363D-01 + MO Center= 2.0D-01, 9.3D-02, -7.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.425734 10 C px 17 -1.013297 2 C py + 16 -0.930496 2 C px 52 -0.896007 12 H s + 6 -0.780504 1 C s 9 -0.766687 1 C pz + 8 0.760239 1 C py 24 0.698142 5 H s + 37 -0.694117 8 H s 42 -0.683632 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042086D+00 + MO Center= -5.9D-01, -4.1D-02, -2.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.827529 3 H s 18 0.697879 2 C pz + 19 -0.633006 3 H s 37 -0.540951 8 H s + 50 -0.529800 11 H s 39 0.522540 9 H s + 21 0.510426 4 H s 31 0.493081 6 C px + 49 0.485074 11 H s 22 -0.470616 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.055830D+00 + MO Center= 6.3D-01, -4.6D-01, 4.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.377715 6 C py 35 1.223467 7 H s + 37 -1.217334 8 H s 31 0.875071 6 C px + 46 -0.790947 10 C px 22 0.769406 4 H s + 28 -0.681222 6 C py 8 -0.597142 1 C py + 52 0.553378 12 H s 33 -0.538786 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084000D+00 + MO Center= -4.4D-01, 3.2D-01, -7.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.116679 9 H s 20 -0.903846 3 H s + 38 -0.737128 9 H s 50 -0.700959 11 H s + 22 0.644754 4 H s 19 0.553992 3 H s + 48 0.471036 10 C pz 51 0.433088 12 H s + 9 -0.423185 1 C pz 44 -0.413071 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.087702D+00 + MO Center= -4.8D-01, -1.5D-01, 1.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.789488 5 H s 32 -0.600641 6 C py + 24 -0.591476 5 H s 51 -0.547908 12 H s + 49 0.519340 11 H s 22 0.512856 4 H s + 21 -0.503846 4 H s 31 -0.498685 6 C px + 46 0.497288 10 C px 50 -0.489196 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115571D+00 + MO Center= 7.5D-02, -2.4D-01, 1.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.042331 5 H s 23 -0.730901 5 H s + 51 -0.733789 12 H s 52 0.722025 12 H s + 35 -0.613491 7 H s 30 0.554254 6 C s + 37 -0.518743 8 H s 6 -0.508041 1 C s + 31 0.494179 6 C px 16 -0.378918 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.146248D+00 + MO Center= -6.1D-02, 4.9D-01, -3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.039738 10 C py 52 -0.971515 12 H s + 17 0.738204 2 C py 16 -0.659401 2 C px + 6 -0.607804 1 C s 31 -0.597879 6 C px + 50 -0.595778 11 H s 46 0.584843 10 C px + 24 0.576492 5 H s 18 -0.537642 2 C pz + + Vector 47 Occ=0.000000D+00 E= 1.163685D+00 + MO Center= -2.6D-02, -2.8D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.594842 2 C px 30 -1.571586 6 C s + 31 1.356632 6 C px 17 -1.266436 2 C py + 18 1.116804 2 C pz 45 0.868664 10 C s + 8 0.792215 1 C py 35 -0.711462 7 H s + 15 0.635122 2 C s 12 -0.630632 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.429225D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.337456 6 C s 26 -1.263998 6 C s + 11 -0.926381 2 C s 15 0.877202 2 C s + 16 -0.847457 2 C px 37 -0.627539 8 H s + 35 -0.599716 7 H s 2 -0.548902 1 C s + 45 0.538404 10 C s 41 -0.526170 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515375D+00 + MO Center= 6.6D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.081233 2 C py 32 -2.263922 6 C py + 16 2.231099 2 C px 45 -1.591350 10 C s + 31 -1.435552 6 C px 18 -1.340524 2 C pz + 6 1.303182 1 C s 33 1.040534 6 C pz + 7 0.820521 1 C px 35 -0.820427 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752458D+00 + MO Center= 4.2D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.609401 6 C s 6 -2.187697 1 C s + 16 -1.814012 2 C px 45 -1.770745 10 C s + 15 -1.632496 2 C s 26 -1.281510 6 C s + 2 0.985876 1 C s 41 0.973495 10 C s + 31 -0.826465 6 C px 32 0.731667 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.903537D+00 + MO Center= 1.4D-01, -1.2D-03, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.094501 2 C s 45 -2.935380 10 C s + 30 -2.388021 6 C s 6 -2.237936 1 C s + 11 -1.651975 2 C s 41 1.039277 10 C s + 2 0.782847 1 C s 31 0.640013 6 C px + 47 0.563316 10 C py 7 -0.544203 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.043940D+00 + MO Center= -5.8D-01, 8.0D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.261090 1 C s 45 -3.829497 10 C s + 17 2.173804 2 C py 16 1.653782 2 C px + 2 -1.557042 1 C s 41 1.438160 10 C s + 18 -0.865252 2 C pz 7 0.799509 1 C px + 32 -0.792700 6 C py 47 0.759499 10 C py + + + center of mass + -------------- + x = 0.16218100 y = -0.23581159 z = 0.10855649 + + moments of inertia (a.u.) + ------------------ + 209.575984926480 -22.959926444552 -21.996364292905 + -22.959926444552 248.538586396743 74.775583514752 + -21.996364292905 74.775583514752 340.765070520476 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158184 -2.120550 -2.120550 4.082917 + 1 0 1 0 0.046175 3.586686 3.586686 -7.127197 + 1 0 0 1 -0.112178 -1.409104 -1.409104 2.706030 + + 2 2 0 0 -19.137668 -71.396330 -71.396330 123.654992 + 2 1 1 0 0.361513 -7.095593 -7.095593 14.552700 + 2 1 0 1 0.055551 -6.685505 -6.685505 13.426562 + 2 0 2 0 -19.442874 -60.212348 -60.212348 100.981822 + 2 0 1 1 -0.563028 23.490135 23.490135 -47.543298 + 2 0 0 2 -20.492694 -30.792667 -30.792667 41.092640 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.262172 -1.550384 0.361561 -0.000781 0.000493 -0.002052 + 2 C 0.304040 -0.281954 0.273889 -0.000851 0.001411 -0.001403 + 3 H -2.888406 -2.082351 -1.551636 -0.001873 -0.001007 -0.001220 + 4 H -3.693906 -0.262695 1.129450 0.000087 0.000325 -0.001191 + 5 H -2.188953 -3.256135 1.518482 0.001701 0.001644 -0.001157 + 6 C 2.420166 -1.316960 1.148049 -0.000200 -0.000074 -0.005559 + 7 H 2.406729 -3.087963 2.165708 -0.002087 0.003764 -0.000236 + 8 H 4.217736 -0.357621 0.902590 -0.000868 0.001854 -0.002385 + 9 H 0.033314 1.458101 -3.148361 0.005842 -0.015578 0.006435 + 10 C 0.374079 2.135155 -1.219291 -0.001339 0.002299 0.001297 + 11 H -1.046446 3.495436 -0.542241 0.001056 0.003429 0.007613 + 12 H 2.226172 3.050886 -1.153207 -0.000685 0.001439 -0.000141 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 2 energy= -156.369118 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 89.8 + Time prior to 1st pass: 89.8 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3711027771 -2.76D+02 2.08D-04 1.03D-04 89.9 + d= 0,ls=0.0,diis 2 -156.3711205710 -1.78D-05 9.44D-05 1.58D-05 89.9 + d= 0,ls=0.0,diis 3 -156.3711212009 -6.30D-07 5.18D-05 1.12D-05 89.9 + d= 0,ls=0.0,diis 4 -156.3711225511 -1.35D-06 1.20D-05 7.91D-07 90.0 + d= 0,ls=0.0,diis 5 -156.3711226555 -1.04D-07 1.18D-06 5.07D-09 90.0 + + + Total DFT energy = -156.371122655523 + One electron energy = -445.032783826505 + Coulomb energy = 193.785545517618 + Exchange-Corr. energy = -24.591334527663 + Nuclear repulsion energy = 119.467450181027 + + Numeric. integr. density = 31.999994709184 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012859D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985449 2 C s 11 0.110096 2 C s + 15 -0.095425 2 C s 30 0.033228 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011404D+01 + MO Center= -1.2D+00, -7.9D-01, 1.8D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978401 1 C s 40 -0.123472 10 C s + 2 0.111968 1 C s 6 -0.094943 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011191D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.978268 10 C s 1 0.122218 1 C s + 41 0.111423 10 C s 45 -0.092544 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010069D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985129 6 C s 26 0.106500 6 C s + 30 -0.081191 6 C s 15 0.025479 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.044213D-01 + MO Center= 1.2D-01, -1.2D-01, 5.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332248 2 C s 45 0.244386 10 C s + 6 0.233806 1 C s 30 0.197258 6 C s + 11 0.171071 2 C s 10 -0.162057 2 C s + 26 0.112633 6 C s 25 -0.102009 6 C s + 40 -0.102155 10 C s 41 0.101280 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901104D-01 + MO Center= -5.5D-01, -5.6D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.502679 1 C s 45 -0.416538 10 C s + 1 -0.164356 1 C s 2 0.155325 1 C s + 40 0.135919 10 C s 41 -0.127749 10 C s + 13 -0.099955 2 C py 23 0.099792 5 H s + 12 -0.098007 2 C px 19 0.092921 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782717D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415184 6 C s 45 -0.349385 10 C s + 6 -0.223531 1 C s 26 0.172300 6 C s + 25 -0.163662 6 C s 12 0.152592 2 C px + 40 0.113792 10 C s 41 -0.108918 10 C s + 34 0.096373 7 H s 13 -0.094028 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.181774D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469598 2 C s 30 -0.281757 6 C s + 45 -0.192699 10 C s 6 -0.187100 1 C s + 27 -0.179493 6 C px 3 0.143513 1 C px + 43 -0.140950 10 C py 11 0.138323 2 C s + 10 -0.134685 2 C s 34 -0.125322 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.510803D-01 + MO Center= 4.6D-01, -3.1D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.227108 6 C py 3 -0.168873 1 C px + 34 -0.157481 7 H s 32 0.145011 6 C py + 13 0.144252 2 C py 36 0.136288 8 H s + 12 0.132390 2 C px 35 -0.126659 7 H s + 42 0.123325 10 C px 27 0.121964 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.433965D-01 + MO Center= 1.6D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.194314 1 C py 27 0.191812 6 C px + 42 -0.179444 10 C px 12 -0.176299 2 C px + 23 -0.154330 5 H s 51 -0.148252 12 H s + 8 0.138848 1 C py 30 0.133139 6 C s + 46 -0.132189 10 C px 43 -0.131411 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.336490D-01 + MO Center= -4.7D-01, 2.8D-01, -3.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.225655 10 C pz 5 0.179058 1 C pz + 48 0.164336 10 C pz 38 -0.162491 9 H s + 39 -0.146073 9 H s 4 0.137519 1 C py + 43 0.134291 10 C py 9 0.130847 1 C pz + 49 0.131445 11 H s 21 0.128195 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.866389D-01 + MO Center= -8.1D-01, 6.7D-02, -3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.266919 1 C pz 9 0.213222 1 C pz + 44 -0.202634 10 C pz 19 -0.185635 3 H s + 20 -0.170739 3 H s 48 -0.161607 10 C pz + 38 0.157241 9 H s 21 0.152483 4 H s + 43 -0.151091 10 C py 49 -0.142643 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.698852D-01 + MO Center= -2.6D-01, -4.8D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.207980 1 C py 23 -0.194640 5 H s + 24 -0.182909 5 H s 27 -0.182927 6 C px + 8 0.168162 1 C py 42 0.166299 10 C px + 3 -0.152266 1 C px 5 -0.145682 1 C pz + 36 -0.141414 8 H s 37 -0.139015 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.619829D-01 + MO Center= 2.0D-01, 4.6D-01, -2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.257467 10 C px 12 -0.229345 2 C px + 46 0.215025 10 C px 3 0.175740 1 C px + 51 0.168549 12 H s 27 0.165708 6 C px + 52 0.164611 12 H s 50 -0.144740 11 H s + 16 -0.142551 2 C px 7 0.135424 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.328704D-01 + MO Center= 2.8D-01, -2.1D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.243961 2 C py 43 -0.215701 10 C py + 3 -0.187710 1 C px 17 0.169205 2 C py + 47 -0.167096 10 C py 4 -0.159833 1 C py + 35 0.158071 7 H s 44 0.156949 10 C pz + 28 -0.147213 6 C py 37 -0.146439 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.410846D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331773 6 C pz 29 0.305451 6 C pz + 18 0.278648 2 C pz 14 0.269298 2 C pz + 32 0.180363 6 C py 28 0.169197 6 C py + 13 0.144369 2 C py 17 0.142024 2 C py + 39 0.130430 9 H s 20 0.127371 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.630302D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554567 6 C pz 18 0.529078 2 C pz + 14 0.324837 2 C pz 20 0.324789 3 H s + 32 -0.311171 6 C py 17 0.303414 2 C py + 39 0.295984 9 H s 29 -0.293164 6 C pz + 22 -0.213640 4 H s 50 -0.200856 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.182372D-01 + MO Center= -2.1D-01, 5.6D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240822 1 C s 45 1.214228 10 C s + 52 -0.664647 12 H s 22 -0.659651 4 H s + 24 -0.649126 5 H s 30 0.648542 6 C s + 50 -0.636908 11 H s 39 -0.627556 9 H s + 20 -0.622895 3 H s 37 -0.544384 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.562682D-01 + MO Center= -5.5D-02, 2.2D-01, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.851695 12 H s 46 -0.800978 10 C px + 24 0.738443 5 H s 50 -0.696549 11 H s + 39 -0.649770 9 H s 22 -0.628576 4 H s + 37 0.587036 8 H s 20 -0.510902 3 H s + 8 0.474106 1 C py 30 -0.449126 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.671959D-01 + MO Center= 5.0D-01, -5.9D-01, 4.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.055515 7 H s 37 -0.870849 8 H s + 32 0.683783 6 C py 24 0.670128 5 H s + 8 0.583609 1 C py 6 0.444994 1 C s + 52 -0.434331 12 H s 45 -0.417653 10 C s + 22 -0.414097 4 H s 50 0.393381 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.831253D-01 + MO Center= -6.9D-01, 6.5D-02, -2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.753648 1 C s 45 -1.546233 10 C s + 20 -0.841758 3 H s 24 -0.825278 5 H s + 22 -0.770110 4 H s 39 0.770070 9 H s + 50 0.734933 11 H s 52 0.695892 12 H s + 7 -0.286889 1 C px 37 0.257497 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.895650D-01 + MO Center= 2.4D-01, -1.4D-01, -1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.214954 6 C s 39 0.857909 9 H s + 37 -0.788297 8 H s 45 -0.734435 10 C s + 35 -0.715619 7 H s 22 -0.639022 4 H s + 20 0.614953 3 H s 50 -0.550232 11 H s + 52 0.542310 12 H s 48 0.533378 10 C pz + + Vector 23 Occ=0.000000D+00 E= 1.992947D-01 + MO Center= -2.5D-02, -2.5D-01, 2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.325512 6 C s 35 -0.821931 7 H s + 22 0.787474 4 H s 9 -0.769253 1 C pz + 20 -0.769025 3 H s 37 -0.691678 8 H s + 45 -0.687073 10 C s 50 0.627442 11 H s + 52 0.554183 12 H s 48 -0.514019 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.066107D-01 + MO Center= -7.6D-01, 4.1D-01, -5.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.064361 9 H s 50 1.045762 11 H s + 20 0.990684 3 H s 22 -0.828986 4 H s + 48 -0.831201 10 C pz 9 0.767753 1 C pz + 47 -0.559882 10 C py 8 0.351271 1 C py + 52 0.241614 12 H s 45 -0.224683 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.343996D-01 + MO Center= 2.1D-01, -1.2D-01, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.041830 5 H s 52 -1.037290 12 H s + 46 0.827095 10 C px 35 -0.764133 7 H s + 37 0.700129 8 H s 8 0.685400 1 C py + 22 -0.610780 4 H s 45 0.546697 10 C s + 50 0.547602 11 H s 32 -0.462530 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.513211D-01 + MO Center= -2.5D-01, -3.7D-02, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.818793 2 C s 6 -1.129594 1 C s + 45 -1.034948 10 C s 7 -0.994789 1 C px + 47 0.939976 10 C py 30 -0.711624 6 C s + 16 -0.610076 2 C px 8 -0.512773 1 C py + 48 -0.394079 10 C pz 18 -0.358502 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.436937D-01 + MO Center= 3.0D-01, -1.6D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.771135 2 C py 16 1.298855 2 C px + 7 1.261308 1 C px 32 -1.188136 6 C py + 45 -1.156282 10 C s 37 1.144368 8 H s + 47 1.116702 10 C py 6 1.099579 1 C s + 35 -1.090166 7 H s 18 -0.773876 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.323009D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.890102 6 C s 16 -2.576833 2 C px + 31 -2.403747 6 C px 15 -2.321320 2 C s + 17 1.235750 2 C py 32 1.180263 6 C py + 18 -1.154581 2 C pz 33 -1.000349 6 C pz + 8 -0.847154 1 C py 46 0.804978 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.502212D-01 + MO Center= -3.9D-01, 8.7D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.596318 10 C px 8 0.569327 1 C py + 42 0.462850 10 C px 4 -0.447372 1 C py + 9 -0.374238 1 C pz 23 0.366081 5 H s + 51 0.353565 12 H s 47 -0.317639 10 C py + 27 -0.311881 6 C px 15 -0.276047 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.909196D-01 + MO Center= -3.8D-01, -5.6D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.084890 1 C px 3 -0.706644 1 C px + 16 0.632495 2 C px 32 -0.585470 6 C py + 46 -0.449498 10 C px 31 -0.403447 6 C px + 48 -0.360069 10 C pz 6 0.356510 1 C s + 27 0.315624 6 C px 34 -0.284700 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.030101D-01 + MO Center= 3.9D-01, 1.6D-02, -1.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.860579 10 C py 29 -0.588810 6 C pz + 9 0.559409 1 C pz 33 0.531018 6 C pz + 43 -0.487004 10 C py 17 0.399772 2 C py + 16 -0.374220 2 C px 14 -0.370603 2 C pz + 15 0.297132 2 C s 49 -0.288093 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.146853D-01 + MO Center= 1.8D-01, 1.8D-01, -1.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.685651 10 C pz 16 0.660637 2 C px + 47 -0.661522 10 C py 8 0.604144 1 C py + 15 -0.602006 2 C s 44 -0.479218 10 C pz + 43 0.473506 10 C py 7 0.464929 1 C px + 18 0.413966 2 C pz 30 -0.400550 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.684759D-01 + MO Center= -3.4D-01, 1.3D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.910849 10 C pz 9 -0.795838 1 C pz + 8 -0.577241 1 C py 44 -0.565116 10 C pz + 47 0.566810 10 C py 5 0.480702 1 C pz + 19 -0.344994 3 H s 38 0.339233 9 H s + 4 0.330616 1 C py 21 0.309157 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.137192D-01 + MO Center= 6.4D-01, -2.8D-01, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.747710 6 C pz 29 -0.657775 6 C pz + 32 0.515426 6 C py 17 -0.493226 2 C py + 28 -0.457567 6 C py 16 0.432277 2 C px + 48 -0.409198 10 C pz 30 -0.381864 6 C s + 14 0.340681 2 C pz 9 -0.278982 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.404358D-01 + MO Center= 3.3D-01, -1.6D-01, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.867909 2 C py 16 0.702028 2 C px + 47 0.677690 10 C py 13 -0.647024 2 C py + 8 0.494660 1 C py 48 -0.493470 10 C pz + 34 0.490203 7 H s 7 0.441877 1 C px + 30 -0.384553 6 C s 51 -0.358527 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.502130D-01 + MO Center= 9.4D-01, -5.2D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.646089 8 H s 7 0.636559 1 C px + 12 -0.563081 2 C px 31 0.533553 6 C px + 30 0.488185 6 C s 34 -0.454025 7 H s + 27 -0.436935 6 C px 17 0.431002 2 C py + 16 0.390759 2 C px 46 0.373385 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.858285D-01 + MO Center= -6.9D-02, -1.9D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.503135 2 C pz 16 1.174457 2 C px + 30 -1.046568 6 C s 9 -1.033707 1 C pz + 46 -0.744450 10 C px 45 0.728300 10 C s + 6 0.633054 1 C s 14 -0.586589 2 C pz + 48 -0.468942 10 C pz 20 -0.464126 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.335890D-01 + MO Center= -1.7D-01, -7.1D-03, -9.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.173521 2 C px 8 1.164871 1 C py + 17 -1.040220 2 C py 48 0.978899 10 C pz + 30 -0.859224 6 C s 46 -0.849945 10 C px + 9 0.744630 1 C pz 47 0.716576 10 C py + 50 -0.706814 11 H s 22 -0.702216 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.726352D-01 + MO Center= -6.2D-01, 7.5D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.942690 2 C px 30 -0.819075 6 C s + 18 0.660506 2 C pz 8 0.521758 1 C py + 19 0.515664 3 H s 17 -0.508313 2 C py + 20 -0.499125 3 H s 38 0.486997 9 H s + 21 0.475952 4 H s 9 -0.471806 1 C pz + + Vector 40 Occ=0.000000D+00 E= 9.926032D-01 + MO Center= 1.7D-01, 1.4D-02, -4.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.381592 10 C px 17 -1.021769 2 C py + 16 -0.884289 2 C px 52 -0.852431 12 H s + 8 0.806062 1 C py 9 -0.763137 1 C pz + 6 -0.755070 1 C s 24 0.721379 5 H s + 37 -0.695026 8 H s 35 0.684313 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.041839D+00 + MO Center= -5.8D-01, 6.1D-03, -3.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.806128 3 H s 18 0.699189 2 C pz + 19 -0.624007 3 H s 50 -0.558824 11 H s + 39 0.544891 9 H s 37 -0.515092 8 H s + 21 0.499895 4 H s 38 -0.495527 9 H s + 49 0.494922 11 H s 31 0.468647 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.053747D+00 + MO Center= 6.6D-01, -4.7D-01, 4.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.397200 6 C py 35 1.236745 7 H s + 37 -1.205973 8 H s 31 0.851504 6 C px + 46 -0.787724 10 C px 22 0.743008 4 H s + 28 -0.694405 6 C py 8 -0.590475 1 C py + 52 0.542737 12 H s 33 -0.539717 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.081609D+00 + MO Center= -6.4D-01, 3.6D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.111006 9 H s 20 -0.952514 3 H s + 50 -0.814368 11 H s 22 0.750202 4 H s + 38 -0.720947 9 H s 19 0.564633 3 H s + 9 -0.520270 1 C pz 48 0.510362 10 C pz + 49 0.488836 11 H s 44 -0.432639 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088043D+00 + MO Center= -3.3D-01, -2.1D-01, 1.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.825254 5 H s 51 -0.639716 12 H s + 24 -0.635950 5 H s 32 -0.575672 6 C py + 46 0.485784 10 C px 31 -0.481732 6 C px + 16 -0.453792 2 C px 17 -0.440885 2 C py + 49 0.437896 11 H s 21 -0.415401 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.113364D+00 + MO Center= 2.5D-01, -1.6D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.981583 5 H s 52 0.833540 12 H s + 51 -0.777490 12 H s 23 -0.707061 5 H s + 35 -0.614675 7 H s 37 -0.598232 8 H s + 31 0.586395 6 C px 30 0.485029 6 C s + 6 -0.457608 1 C s 27 -0.388563 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.146361D+00 + MO Center= -3.6D-01, 4.6D-01, -4.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.957689 10 C py 52 -0.929156 12 H s + 24 0.669655 5 H s 8 0.629121 1 C py + 46 0.613727 10 C px 6 -0.601299 1 C s + 50 -0.579666 11 H s 17 0.523055 2 C py + 38 0.521530 9 H s 49 0.519598 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.162440D+00 + MO Center= 7.8D-02, -2.7D-01, 2.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.664625 2 C px 30 -1.611424 6 C s + 31 1.390206 6 C px 17 -1.338074 2 C py + 18 1.200789 2 C pz 45 0.808500 10 C s + 35 -0.735322 7 H s 8 0.723878 1 C py + 15 0.675319 2 C s 37 -0.659483 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.427143D+00 + MO Center= 5.0D-01, -3.3D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.321495 6 C s 26 -1.259872 6 C s + 11 -0.926776 2 C s 15 0.874162 2 C s + 16 -0.829717 2 C px 37 -0.620024 8 H s + 35 -0.593476 7 H s 2 -0.542889 1 C s + 41 -0.534324 10 C s 45 0.535922 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513611D+00 + MO Center= 6.5D-01, -4.4D-01, 4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.056433 2 C py 32 -2.257461 6 C py + 16 2.207508 2 C px 45 -1.528690 10 C s + 31 -1.406224 6 C px 18 -1.324023 2 C pz + 6 1.283726 1 C s 33 1.025167 6 C pz + 7 0.822625 1 C px 35 -0.809830 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.748024D+00 + MO Center= 4.4D-01, -2.4D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.636746 6 C s 6 -2.112573 1 C s + 16 -1.801595 2 C px 45 -1.789035 10 C s + 15 -1.683846 2 C s 26 -1.290044 6 C s + 41 0.975028 10 C s 2 0.960087 1 C s + 31 -0.838809 6 C px 32 0.704288 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907698D+00 + MO Center= 1.0D-01, -3.2D-02, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.032399 2 C s 45 -2.858047 10 C s + 6 -2.382701 1 C s 30 -2.303675 6 C s + 11 -1.645286 2 C s 41 1.011884 10 C s + 2 0.841590 1 C s 31 0.610823 6 C px + 7 -0.570398 1 C px 47 0.526832 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.039894D+00 + MO Center= -5.7D-01, 1.0D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.182569 1 C s 45 -3.868005 10 C s + 17 2.159925 2 C py 16 1.635532 2 C px + 2 -1.543546 1 C s 41 1.450768 10 C s + 18 -0.889165 2 C pz 32 -0.829407 6 C py + 7 0.780894 1 C px 47 0.736299 10 C py + + + center of mass + -------------- + x = 0.16161869 y = -0.23502457 z = 0.10936249 + + moments of inertia (a.u.) + ------------------ + 211.838683134771 -22.694234992434 -22.651826617133 + -22.694234992434 250.377599706306 76.278189952847 + -22.651826617133 76.278189952847 341.931505909891 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.155799 -2.106616 -2.106616 4.057433 + 1 0 1 0 0.046173 3.557765 3.557765 -7.069357 + 1 0 0 1 -0.122014 -1.408376 -1.408376 2.694738 + + 2 2 0 0 -19.131612 -71.513227 -71.513227 123.894841 + 2 1 1 0 0.306797 -6.998945 -6.998945 14.304686 + 2 1 0 1 0.080564 -6.879473 -6.879473 13.839510 + 2 0 2 0 -19.413372 -60.501296 -60.501296 101.589221 + 2 0 1 1 -0.644298 23.958496 23.958496 -48.561290 + 2 0 0 2 -20.494016 -31.239680 -31.239680 41.985345 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.264938 -1.552935 0.367078 -0.002048 -0.000159 -0.001028 + 2 C 0.307286 -0.285173 0.272277 -0.000396 0.001325 0.000832 + 3 H -2.876276 -2.067346 -1.555615 -0.000894 -0.000394 -0.001642 + 4 H -3.695829 -0.260433 1.135056 -0.000566 0.001026 -0.000959 + 5 H -2.195734 -3.267179 1.516489 0.001682 0.000626 -0.000576 + 6 C 2.421789 -1.317395 1.170600 0.000610 -0.000557 -0.002188 + 7 H 2.424037 -3.112039 2.160916 -0.000956 0.000553 -0.000029 + 8 H 4.222671 -0.361691 0.910633 -0.000075 0.002180 -0.002730 + 9 H 0.000457 1.551764 -3.189982 0.003465 -0.010099 0.003723 + 10 C 0.370994 2.138980 -1.236245 -0.001192 0.001855 -0.000149 + 11 H -1.058121 3.494237 -0.571163 0.000251 0.002628 0.004448 + 12 H 2.225435 3.052470 -1.153852 0.000120 0.001017 0.000300 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 3 energy= -156.371123 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 90.3 + Time prior to 1st pass: 90.3 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3720011545 -2.76D+02 3.54D-04 3.03D-04 90.3 + d= 0,ls=0.0,diis 2 -156.3720524788 -5.13D-05 1.34D-04 2.56D-05 90.4 + d= 0,ls=0.0,diis 3 -156.3720531583 -6.79D-07 6.44D-05 2.19D-05 90.4 + d= 0,ls=0.0,diis 4 -156.3720558691 -2.71D-06 1.14D-05 3.33D-07 90.4 + d= 0,ls=0.0,diis 5 -156.3720559039 -3.47D-08 3.65D-06 7.76D-08 90.5 + + + Total DFT energy = -156.372055903864 + One electron energy = -444.435205505828 + Coulomb energy = 193.480346140679 + Exchange-Corr. energy = -24.580685406300 + Nuclear repulsion energy = 119.163488867585 + + Numeric. integr. density = 32.000005881125 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012987D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985482 2 C s 11 0.109992 2 C s + 15 -0.094809 2 C s 30 0.032963 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011447D+01 + MO Center= -1.2D+00, -7.7D-01, 1.7D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.971936 1 C s 40 -0.167341 10 C s + 2 0.111298 1 C s 6 -0.094389 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011290D+01 + MO Center= 1.5D-01, 1.1D+00, -6.4D-01, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.971721 10 C s 1 0.166131 1 C s + 41 0.110495 10 C s 45 -0.091212 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010213D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985106 6 C s 26 0.106442 6 C s + 30 -0.080935 6 C s 15 0.025437 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.026621D-01 + MO Center= 1.2D-01, -1.2D-01, 6.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331708 2 C s 45 0.242138 10 C s + 6 0.236711 1 C s 30 0.199356 6 C s + 11 0.171082 2 C s 10 -0.161756 2 C s + 26 0.113150 6 C s 25 -0.102548 6 C s + 40 -0.101104 10 C s 41 0.100381 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.892484D-01 + MO Center= -5.4D-01, -2.7D-02, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497063 1 C s 45 -0.422901 10 C s + 1 -0.162665 1 C s 2 0.153762 1 C s + 40 0.138101 10 C s 41 -0.129947 10 C s + 13 -0.099951 2 C py 23 0.098771 5 H s + 12 -0.095457 2 C px 19 0.091956 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.780960D-01 + MO Center= 4.7D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415463 6 C s 45 -0.345240 10 C s + 6 -0.232711 1 C s 26 0.171923 6 C s + 25 -0.163180 6 C s 12 0.153251 2 C px + 40 0.112444 10 C s 41 -0.107661 10 C s + 34 0.095394 7 H s 36 0.092526 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.180804D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469022 2 C s 30 -0.283450 6 C s + 45 -0.188711 10 C s 6 -0.187255 1 C s + 27 -0.179004 6 C px 3 0.141310 1 C px + 11 0.138744 2 C s 43 -0.139386 10 C py + 10 -0.134971 2 C s 34 -0.126886 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.510477D-01 + MO Center= 4.7D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.226781 6 C py 3 -0.170056 1 C px + 34 -0.155977 7 H s 13 0.147693 2 C py + 32 0.146012 6 C py 36 0.137097 8 H s + 12 0.129918 2 C px 42 0.126965 10 C px + 35 -0.125501 7 H s 27 0.124070 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.426463D-01 + MO Center= 1.3D-01, -1.9D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198793 1 C py 27 0.191084 6 C px + 42 -0.179784 10 C px 12 -0.175081 2 C px + 23 -0.156842 5 H s 51 -0.147111 12 H s + 8 0.142513 1 C py 46 -0.132630 10 C px + 30 0.130478 6 C s 43 -0.126819 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.313735D-01 + MO Center= -5.2D-01, 2.4D-01, -3.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.217060 10 C pz 5 0.194096 1 C pz + 48 0.159492 10 C pz 38 -0.153843 9 H s + 9 0.142243 1 C pz 39 -0.140216 9 H s + 43 0.136196 10 C py 4 0.133168 1 C py + 19 -0.132524 3 H s 49 0.132342 11 H s + + Vector 12 Occ=2.000000D+00 E=-3.851937D-01 + MO Center= -7.7D-01, 1.4D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.255009 1 C pz 44 -0.216474 10 C pz + 9 0.203899 1 C pz 19 -0.177427 3 H s + 48 -0.172501 10 C pz 38 0.164400 9 H s + 20 -0.162674 3 H s 21 0.154325 4 H s + 43 -0.150809 10 C py 39 0.146451 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.698334D-01 + MO Center= -1.6D-01, -3.7D-01, 1.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.204109 1 C py 42 0.195423 10 C px + 23 -0.189257 5 H s 24 -0.178265 5 H s + 8 0.163570 1 C py 27 -0.162859 6 C px + 46 0.150689 10 C px 5 -0.144224 1 C pz + 51 0.140903 12 H s 36 -0.138484 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.639127D-01 + MO Center= 1.3D-01, 3.1D-01, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.233708 10 C px 12 0.231540 2 C px + 46 -0.196318 10 C px 3 -0.182956 1 C px + 27 -0.181854 6 C px 51 -0.147872 12 H s + 16 0.144629 2 C px 52 -0.142367 12 H s + 7 -0.141088 1 C px 50 0.139274 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.324702D-01 + MO Center= 2.6D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.236979 2 C py 43 -0.216698 10 C py + 3 -0.196579 1 C px 47 -0.169128 10 C py + 17 0.164430 2 C py 4 -0.158983 1 C py + 7 -0.152033 1 C px 35 0.152588 7 H s + 12 0.150062 2 C px 37 -0.148502 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.413566D-01 + MO Center= 6.0D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332549 6 C pz 29 0.306234 6 C pz + 18 0.274471 2 C pz 14 0.265562 2 C pz + 32 0.178542 6 C py 28 0.166622 6 C py + 13 0.151036 2 C py 17 0.147768 2 C py + 39 0.128728 9 H s 20 0.126658 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.537046D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.555455 6 C pz 18 0.522272 2 C pz + 14 0.322315 2 C pz 17 0.308636 2 C py + 20 0.309519 3 H s 32 -0.305742 6 C py + 29 -0.295109 6 C pz 39 0.295961 9 H s + 22 -0.219292 4 H s 50 -0.206843 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.179410D-01 + MO Center= -1.9D-01, 4.7D-02, -1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.235997 1 C s 45 1.206607 10 C s + 52 -0.679391 12 H s 24 -0.658097 5 H s + 30 0.658155 6 C s 22 -0.650017 4 H s + 50 -0.630148 11 H s 20 -0.615112 3 H s + 39 -0.606928 9 H s 37 -0.551183 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.565733D-01 + MO Center= -6.7D-02, 2.4D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.842440 12 H s 46 0.806000 10 C px + 50 0.704409 11 H s 24 -0.694980 5 H s + 22 0.650825 4 H s 39 0.648950 9 H s + 37 -0.607017 8 H s 20 0.548731 3 H s + 8 -0.464349 1 C py 30 0.454926 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.660179D-01 + MO Center= 4.9D-01, -6.2D-01, 4.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.066873 7 H s 37 -0.847095 8 H s + 32 0.685953 6 C py 24 0.653301 5 H s + 8 0.567238 1 C py 6 0.479680 1 C s + 45 -0.448313 10 C s 22 -0.412196 4 H s + 52 -0.407365 12 H s 20 -0.379511 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.827658D-01 + MO Center= -6.7D-01, 6.2D-02, -2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.723351 1 C s 45 -1.563535 10 C s + 24 -0.862972 5 H s 20 -0.821405 3 H s + 39 0.778062 9 H s 50 0.743749 11 H s + 22 -0.725243 4 H s 52 0.697578 12 H s + 7 -0.274497 1 C px 47 -0.262545 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.895421D-01 + MO Center= 3.2D-01, -1.8D-01, -9.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.280891 6 C s 39 0.817448 9 H s + 37 -0.811895 8 H s 45 -0.769333 10 C s + 35 -0.753491 7 H s 22 -0.613779 4 H s + 20 0.581760 3 H s 52 0.578786 12 H s + 24 0.521406 5 H s 8 0.505290 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.985738D-01 + MO Center= -1.6D-01, -2.6D-01, 1.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.246080 6 C s 20 -0.827356 3 H s + 9 -0.816577 1 C pz 22 0.816145 4 H s + 35 -0.778673 7 H s 37 -0.638030 8 H s + 50 0.629686 11 H s 45 -0.614624 10 C s + 48 -0.523899 10 C pz 52 0.502743 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.053326D-01 + MO Center= -7.5D-01, 4.8D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.074067 11 H s 39 1.065895 9 H s + 20 -0.932288 3 H s 22 0.848367 4 H s + 48 0.837362 10 C pz 9 -0.719856 1 C pz + 47 0.570809 10 C py 8 -0.387658 1 C py + 30 -0.218960 6 C s 44 0.211330 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.340751D-01 + MO Center= 2.3D-01, -7.8D-02, 1.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.061316 12 H s 24 1.023298 5 H s + 46 0.841866 10 C px 35 -0.724661 7 H s + 37 0.720493 8 H s 8 0.670409 1 C py + 22 -0.595776 4 H s 50 0.524750 11 H s + 45 0.495448 10 C s 32 -0.458088 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.483796D-01 + MO Center= -2.6D-01, -3.3D-02, -9.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.789509 2 C s 6 -1.135168 1 C s + 45 -1.018398 10 C s 7 -0.981336 1 C px + 47 0.915026 10 C py 30 -0.695060 6 C s + 16 -0.609825 2 C px 8 -0.511977 1 C py + 48 -0.425181 10 C pz 18 -0.354411 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.424067D-01 + MO Center= 3.0D-01, -1.7D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.759361 2 C py 16 1.261439 2 C px + 7 1.251569 1 C px 32 -1.170195 6 C py + 37 1.136899 8 H s 45 -1.116148 10 C s + 47 1.097518 10 C py 35 -1.086577 7 H s + 6 1.080582 1 C s 18 -0.775837 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.317937D-01 + MO Center= 1.1D+00, -5.9D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.865903 6 C s 16 -2.558491 2 C px + 31 -2.378576 6 C px 15 -2.315016 2 C s + 17 1.202371 2 C py 18 -1.169032 2 C pz + 32 1.174085 6 C py 33 -1.027356 6 C pz + 8 -0.839364 1 C py 46 0.797505 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.505228D-01 + MO Center= -3.7D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.604115 10 C px 8 0.569704 1 C py + 42 0.463569 10 C px 4 -0.444218 1 C py + 9 -0.376049 1 C pz 23 0.367365 5 H s + 51 0.351431 12 H s 27 -0.319156 6 C px + 47 -0.295695 10 C py 5 0.273311 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.923916D-01 + MO Center= -4.0D-01, -5.5D-01, 1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.096760 1 C px 3 -0.709913 1 C px + 16 0.624084 2 C px 32 -0.601045 6 C py + 46 -0.455886 10 C px 31 -0.402289 6 C px + 48 -0.363386 10 C pz 6 0.350729 1 C s + 27 0.309783 6 C px 47 0.303043 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.017389D-01 + MO Center= 3.8D-01, 2.3D-02, -2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.853310 10 C py 29 -0.581166 6 C pz + 9 0.549462 1 C pz 33 0.516842 6 C pz + 43 -0.497020 10 C py 16 -0.392008 2 C px + 17 0.387988 2 C py 14 -0.369352 2 C pz + 15 0.326964 2 C s 49 -0.286992 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.121604D-01 + MO Center= 2.0D-01, 2.1D-01, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.712980 10 C pz 47 0.666152 10 C py + 16 -0.643615 2 C px 15 0.624516 2 C s + 8 -0.595100 1 C py 44 0.480395 10 C pz + 43 -0.466938 10 C py 7 -0.440481 1 C px + 18 -0.428583 2 C pz 28 0.390425 6 C py + + Vector 33 Occ=0.000000D+00 E= 7.686548D-01 + MO Center= -3.7D-01, 1.1D-01, -9.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.896006 10 C pz 9 0.834045 1 C pz + 8 0.571777 1 C py 44 0.547504 10 C pz + 47 -0.533796 10 C py 5 -0.497535 1 C pz + 19 0.343079 3 H s 4 -0.336165 1 C py + 38 -0.337184 9 H s 21 -0.309025 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124227D-01 + MO Center= 6.8D-01, -3.2D-01, 3.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.787563 6 C pz 29 -0.690413 6 C pz + 32 0.503209 6 C py 28 -0.444944 6 C py + 17 -0.427273 2 C py 14 0.358884 2 C pz + 16 0.355548 2 C px 48 -0.349322 10 C pz + 18 -0.302483 2 C pz 30 -0.283114 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.387577D-01 + MO Center= 2.5D-01, -2.0D-01, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.938658 2 C py 47 0.713531 10 C py + 13 -0.647038 2 C py 16 0.626179 2 C px + 7 0.509246 1 C px 48 -0.492487 10 C pz + 8 0.479838 1 C py 34 0.481969 7 H s + 23 0.357358 5 H s 51 -0.352716 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.486204D-01 + MO Center= 1.0D+00, -5.5D-01, 5.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.654439 8 H s 7 0.607437 1 C px + 31 0.565977 6 C px 12 -0.542520 2 C px + 30 0.499301 6 C s 34 -0.483389 7 H s + 27 -0.454292 6 C px 46 0.382263 10 C px + 17 0.377374 2 C py 16 0.339760 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.914866D-01 + MO Center= -6.5D-02, -9.0D-02, 8.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.431777 2 C pz 16 1.315202 2 C px + 30 -1.144852 6 C s 9 -1.021744 1 C pz + 46 -0.810311 10 C px 45 0.723374 10 C s + 6 0.678044 1 C s 48 -0.569871 10 C pz + 14 -0.528512 2 C pz 24 0.489783 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.325680D-01 + MO Center= -1.6D-01, -3.7D-03, -9.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.121532 1 C py 16 1.116887 2 C px + 17 -0.993913 2 C py 48 0.987427 10 C pz + 46 -0.828984 10 C px 9 0.800680 1 C pz + 30 -0.786470 6 C s 47 0.717157 10 C py + 50 -0.694427 11 H s 22 -0.686461 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.697753D-01 + MO Center= -6.0D-01, 1.2D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.968080 2 C px 30 -0.817488 6 C s + 18 0.623815 2 C pz 19 0.504243 3 H s + 8 0.496013 1 C py 17 -0.494929 2 C py + 38 0.489548 9 H s 21 0.477582 4 H s + 46 -0.476224 10 C px 49 0.468444 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.916798D-01 + MO Center= 1.5D-01, -4.7D-02, -1.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.344430 10 C px 17 -1.033873 2 C py + 8 0.846661 1 C py 16 -0.836162 2 C px + 52 -0.814271 12 H s 9 -0.752448 1 C pz + 24 0.736838 5 H s 6 -0.729074 1 C s + 35 0.694406 7 H s 37 -0.696579 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.041212D+00 + MO Center= -6.1D-01, 7.3D-02, -3.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.779592 3 H s 18 0.704457 2 C pz + 19 -0.615966 3 H s 50 -0.590569 11 H s + 39 0.570447 9 H s 38 -0.523276 9 H s + 49 0.513098 11 H s 21 0.503337 4 H s + 22 -0.480873 4 H s 37 -0.441812 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.051847D+00 + MO Center= 7.3D-01, -4.9D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.427953 6 C py 35 1.259876 7 H s + 37 -1.218631 8 H s 31 0.857247 6 C px + 46 -0.780882 10 C px 28 -0.711954 6 C py + 22 0.694272 4 H s 8 -0.585396 1 C py + 33 -0.556837 6 C pz 52 0.518016 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079201D+00 + MO Center= -7.9D-01, 3.6D-01, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.078115 9 H s 20 0.980253 3 H s + 50 0.871256 11 H s 22 -0.812060 4 H s + 38 0.688235 9 H s 19 -0.581536 3 H s + 9 0.561693 1 C pz 48 -0.533120 10 C pz + 49 -0.529828 11 H s 21 0.476105 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088162D+00 + MO Center= -2.3D-01, -2.3D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.839998 5 H s 51 -0.685425 12 H s + 24 -0.668550 5 H s 32 -0.547891 6 C py + 17 -0.490947 2 C py 52 0.471962 12 H s + 16 -0.467914 2 C px 31 -0.455577 6 C px + 46 0.453222 10 C px 7 -0.405402 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.111109D+00 + MO Center= 3.6D-01, -1.0D-01, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.939176 5 H s 52 0.909296 12 H s + 51 -0.799942 12 H s 23 -0.694426 5 H s + 31 0.646736 6 C px 37 -0.648807 8 H s + 35 -0.609160 7 H s 30 0.428091 6 C s + 6 -0.412613 1 C s 27 -0.405575 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.145578D+00 + MO Center= -5.7D-01, 4.0D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.883430 12 H s 47 0.871021 10 C py + 8 0.734741 1 C py 24 0.720003 5 H s + 46 0.631553 10 C px 6 -0.577442 1 C s + 50 -0.552273 11 H s 45 0.516120 10 C s + 49 0.514901 11 H s 38 0.505105 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.161761D+00 + MO Center= 1.6D-01, -2.4D-01, 2.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.697813 2 C px 30 -1.633197 6 C s + 31 1.398660 6 C px 17 -1.360740 2 C py + 18 1.265045 2 C pz 45 0.745523 10 C s + 35 -0.733630 7 H s 15 0.709666 2 C s + 37 -0.691391 8 H s 32 -0.668605 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425247D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.307673 6 C s 26 -1.255623 6 C s + 11 -0.928983 2 C s 15 0.871531 2 C s + 16 -0.815876 2 C px 37 -0.612820 8 H s + 35 -0.589211 7 H s 2 -0.538482 1 C s + 41 -0.539433 10 C s 45 0.530319 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512087D+00 + MO Center= 6.4D-01, -4.4D-01, 4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.035119 2 C py 32 -2.248604 6 C py + 16 2.182848 2 C px 45 -1.472029 10 C s + 31 -1.392302 6 C px 18 -1.311756 2 C pz + 6 1.269395 1 C s 33 1.012082 6 C pz + 7 0.825202 1 C px 35 -0.797102 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.744102D+00 + MO Center= 4.5D-01, -2.4D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.655334 6 C s 6 -2.053651 1 C s + 45 -1.811085 10 C s 16 -1.782900 2 C px + 15 -1.711485 2 C s 26 -1.296811 6 C s + 41 0.975651 10 C s 2 0.943297 1 C s + 31 -0.852535 6 C px 11 0.692699 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910730D+00 + MO Center= 7.6D-02, -5.7D-02, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.983900 2 C s 45 -2.788561 10 C s + 6 -2.484929 1 C s 30 -2.250261 6 C s + 11 -1.638797 2 C s 41 0.989583 10 C s + 2 0.884992 1 C s 31 0.595941 6 C px + 7 -0.589913 1 C px 26 0.502638 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036392D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.111282 1 C s 45 -3.891637 10 C s + 17 2.151381 2 C py 16 1.611981 2 C px + 2 -1.530491 1 C s 41 1.460229 10 C s + 18 -0.907574 2 C pz 32 -0.856720 6 C py + 7 0.765967 1 C px 47 0.718435 10 C py + + + center of mass + -------------- + x = 0.15990404 y = -0.23376727 z = 0.10861728 + + moments of inertia (a.u.) + ------------------ + 213.928419620760 -22.679492903561 -23.473880490173 + -22.679492903561 252.069030365409 77.552955626124 + -23.473880490173 77.552955626124 342.801428014153 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.155500 -2.072056 -2.072056 3.988613 + 1 0 1 0 0.047941 3.523511 3.523511 -6.999081 + 1 0 0 1 -0.124672 -1.393711 -1.393711 2.662749 + + 2 2 0 0 -19.133766 -71.579067 -71.579067 124.024367 + 2 1 1 0 0.271451 -6.991477 -6.991477 14.254406 + 2 1 0 1 0.110909 -7.122493 -7.122493 14.355896 + 2 0 2 0 -19.405750 -60.725091 -60.725091 102.044433 + 2 0 1 1 -0.705123 24.346735 24.346735 -49.398592 + 2 0 0 2 -20.493203 -31.685221 -31.685221 42.877239 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.267733 -1.557365 0.368626 -0.003199 -0.000769 -0.000233 + 2 C 0.310586 -0.289208 0.264538 0.000305 0.001329 0.002482 + 3 H -2.879347 -2.051140 -1.560625 -0.000403 -0.000077 -0.002361 + 4 H -3.691844 -0.261123 1.150509 -0.001145 0.001841 -0.000602 + 5 H -2.195617 -3.282370 1.506859 0.001783 -0.000371 0.000014 + 6 C 2.422146 -1.313316 1.192531 0.001508 -0.000976 0.000513 + 7 H 2.428254 -3.122249 2.169277 -0.000472 -0.002015 0.000204 + 8 H 4.225204 -0.356198 0.928984 0.000720 0.002740 -0.003009 + 9 H -0.054330 1.634443 -3.222382 0.001329 -0.006016 0.001257 + 10 C 0.365636 2.143309 -1.253588 -0.001149 0.001653 -0.001534 + 11 H -1.057971 3.496792 -0.571416 -0.000760 0.002014 0.002363 + 12 H 2.230453 3.042245 -1.171100 0.001481 0.000645 0.000906 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 4 energy= -156.372056 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 90.7 + Time prior to 1st pass: 90.7 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3722834707 -2.75D+02 3.59D-04 3.10D-04 90.8 + d= 0,ls=0.0,diis 2 -156.3723318226 -4.84D-05 1.46D-04 3.23D-05 90.8 + d= 0,ls=0.0,diis 3 -156.3723330641 -1.24D-06 6.70D-05 2.40D-05 90.9 + d= 0,ls=0.0,diis 4 -156.3723360427 -2.98D-06 1.10D-05 2.80D-07 90.9 + d= 0,ls=0.0,diis 5 -156.3723360686 -2.58D-08 4.02D-06 9.08D-08 90.9 + + + Total DFT energy = -156.372336068566 + One electron energy = -444.239446382209 + Coulomb energy = 193.380295611172 + Exchange-Corr. energy = -24.576925773096 + Nuclear repulsion energy = 119.063740475568 + + Numeric. integr. density = 32.000011917570 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013020D+01 + MO Center= 1.7D-01, -1.6D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985482 2 C s 11 0.109952 2 C s + 15 -0.094609 2 C s 30 0.032918 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011465D+01 + MO Center= -1.1D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.965830 1 C s 40 -0.199790 10 C s + 2 0.110659 1 C s 6 -0.093937 1 C s + 45 0.027040 10 C s 41 -0.025069 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011334D+01 + MO Center= 1.4D-01, 1.1D+00, -6.3D-01, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.965573 10 C s 1 0.198593 1 C s + 41 0.109704 10 C s 45 -0.090331 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010254D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985104 6 C s 26 0.106431 6 C s + 30 -0.080920 6 C s 15 0.025476 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.021077D-01 + MO Center= 1.2D-01, -1.3D-01, 6.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331198 2 C s 45 0.241698 10 C s + 6 0.237187 1 C s 30 0.200368 6 C s + 11 0.171135 2 C s 10 -0.161678 2 C s + 26 0.113388 6 C s 25 -0.102804 6 C s + 40 -0.100765 10 C s 41 0.100043 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.889305D-01 + MO Center= -5.3D-01, -1.1D-02, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.493777 1 C s 45 -0.427262 10 C s + 1 -0.161612 1 C s 2 0.152762 1 C s + 40 0.139527 10 C s 41 -0.131341 10 C s + 13 -0.100710 2 C py 23 0.098269 5 H s + 12 -0.093380 2 C px 19 0.091241 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.780422D-01 + MO Center= 4.6D-01, -1.5D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415718 6 C s 45 -0.340696 10 C s + 6 -0.239349 1 C s 26 0.171925 6 C s + 25 -0.163138 6 C s 12 0.154075 2 C px + 40 0.110990 10 C s 41 -0.106309 10 C s + 34 0.095163 7 H s 36 0.092654 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.178629D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.469014 2 C s 30 -0.283686 6 C s + 45 -0.188207 10 C s 6 -0.186905 1 C s + 27 -0.178799 6 C px 3 0.140780 1 C px + 11 0.138907 2 C s 43 -0.138814 10 C py + 10 -0.135088 2 C s 34 -0.126989 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.511110D-01 + MO Center= 4.7D-01, -3.1D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225964 6 C py 3 -0.169771 1 C px + 34 -0.155562 7 H s 13 0.148125 2 C py + 32 0.145743 6 C py 36 0.137521 8 H s + 12 0.128559 2 C px 42 0.127951 10 C px + 27 0.125676 6 C px 35 -0.125184 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.423139D-01 + MO Center= 1.3D-01, -1.9D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.199658 1 C py 27 0.190215 6 C px + 42 -0.180896 10 C px 12 -0.175222 2 C px + 23 -0.157200 5 H s 51 -0.147335 12 H s + 8 0.143226 1 C py 46 -0.133542 10 C px + 30 0.130364 6 C s 43 -0.124975 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.307835D-01 + MO Center= -5.3D-01, 2.3D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.215597 10 C pz 5 0.198169 1 C pz + 48 0.158708 10 C pz 38 -0.150520 9 H s + 9 0.145423 1 C pz 39 -0.137746 9 H s + 43 0.135692 10 C py 19 -0.134102 3 H s + 49 0.133801 11 H s 4 0.131792 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.848454D-01 + MO Center= -7.7D-01, 1.7D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.250968 1 C pz 44 -0.221379 10 C pz + 9 0.200724 1 C pz 48 -0.176601 10 C pz + 19 -0.174043 3 H s 38 0.164872 9 H s + 20 -0.159424 3 H s 21 0.156375 4 H s + 43 -0.148511 10 C py 39 0.147702 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.698843D-01 + MO Center= -1.1D-01, -3.1D-01, 1.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.206730 10 C px 4 0.201893 1 C py + 23 -0.186407 5 H s 24 -0.175647 5 H s + 8 0.161245 1 C py 46 0.160238 10 C px + 27 -0.153020 6 C px 51 0.148576 12 H s + 5 -0.142743 1 C pz 52 0.139854 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.642906D-01 + MO Center= 9.8D-02, 2.4D-01, -1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.232770 2 C px 42 -0.222531 10 C px + 27 -0.188638 6 C px 3 -0.187472 1 C px + 46 -0.187596 10 C px 16 0.145719 2 C px + 7 -0.144708 1 C px 51 -0.138743 12 H s + 50 0.134141 11 H s 52 -0.133041 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.322875D-01 + MO Center= 2.5D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.235257 2 C py 43 -0.218451 10 C py + 3 -0.199286 1 C px 47 -0.170895 10 C py + 17 0.163476 2 C py 4 -0.157569 1 C py + 7 -0.154333 1 C px 12 0.152814 2 C px + 35 0.151033 7 H s 37 -0.148432 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.415076D-01 + MO Center= 6.0D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331165 6 C pz 29 0.305068 6 C pz + 18 0.272348 2 C pz 14 0.264516 2 C pz + 32 0.180268 6 C py 28 0.167756 6 C py + 13 0.153044 2 C py 17 0.150212 2 C py + 39 0.127739 9 H s 20 0.125980 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.531276D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.553806 6 C pz 18 0.521467 2 C pz + 14 0.321360 2 C pz 17 0.310434 2 C py + 32 -0.307772 6 C py 20 0.300691 3 H s + 29 -0.295045 6 C pz 39 0.290053 9 H s + 22 -0.225972 4 H s 50 -0.215416 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.176547D-01 + MO Center= -1.8D-01, 4.2D-02, -1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.230673 1 C s 45 1.205032 10 C s + 52 -0.683444 12 H s 24 -0.661030 5 H s + 30 0.662486 6 C s 22 -0.642662 4 H s + 50 -0.625441 11 H s 20 -0.612793 3 H s + 39 -0.603405 9 H s 37 -0.551225 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.563425D-01 + MO Center= -7.6D-02, 2.4D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.835249 12 H s 46 0.809285 10 C px + 50 0.702520 11 H s 24 -0.683924 5 H s + 39 0.653945 9 H s 22 0.650020 4 H s + 37 -0.605683 8 H s 20 0.569412 3 H s + 8 -0.463363 1 C py 30 0.456315 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.655423D-01 + MO Center= 4.9D-01, -6.2D-01, 4.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.060999 7 H s 37 -0.852255 8 H s + 32 0.684307 6 C py 24 0.652154 5 H s + 8 0.564707 1 C py 6 0.477909 1 C s + 45 -0.447424 10 C s 52 -0.410696 12 H s + 22 -0.404251 4 H s 20 -0.387223 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.825395D-01 + MO Center= -6.7D-01, 8.2D-02, -3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.713092 1 C s 45 -1.578345 10 C s + 24 -0.857924 5 H s 20 -0.807337 3 H s + 39 0.782216 9 H s 50 0.749527 11 H s + 22 -0.730226 4 H s 52 0.703748 12 H s + 7 -0.274936 1 C px 47 -0.265057 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.902205D-01 + MO Center= 3.2D-01, -2.0D-01, -7.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.302471 6 C s 37 -0.809523 8 H s + 39 0.792183 9 H s 35 -0.768000 7 H s + 45 -0.745250 10 C s 22 -0.601151 4 H s + 20 0.586445 3 H s 52 0.580558 12 H s + 24 0.538192 5 H s 8 0.503456 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.977925D-01 + MO Center= -1.5D-01, -2.2D-01, 1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.232298 6 C s 9 -0.803621 1 C pz + 20 -0.804290 3 H s 22 0.801526 4 H s + 35 -0.767604 7 H s 50 0.658269 11 H s + 37 -0.638105 8 H s 45 -0.601483 10 C s + 48 -0.551879 10 C pz 52 0.501442 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.048429D-01 + MO Center= -8.0D-01, 4.6D-01, -5.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.061150 11 H s 39 1.051954 9 H s + 20 -0.939902 3 H s 22 0.883014 4 H s + 48 0.830033 10 C pz 9 -0.730178 1 C pz + 47 0.554789 10 C py 8 -0.413701 1 C py + 44 0.210761 10 C pz 7 0.205487 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.341239D-01 + MO Center= 2.4D-01, -8.5D-02, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.067293 12 H s 24 1.024389 5 H s + 46 0.851012 10 C px 37 0.729692 8 H s + 35 -0.717454 7 H s 8 0.654723 1 C py + 22 -0.576616 4 H s 50 0.513183 11 H s + 45 0.467931 10 C s 9 -0.459795 1 C pz + + Vector 26 Occ=0.000000D+00 E= 2.472711D-01 + MO Center= -2.6D-01, -2.6D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.781607 2 C s 6 -1.127474 1 C s + 45 -1.027400 10 C s 7 -0.967857 1 C px + 47 0.911728 10 C py 30 -0.687682 6 C s + 16 -0.609692 2 C px 8 -0.522343 1 C py + 48 -0.440253 10 C pz 18 -0.345246 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.418044D-01 + MO Center= 3.0D-01, -1.8D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.754427 2 C py 7 1.249042 1 C px + 16 1.251530 2 C px 32 -1.164740 6 C py + 37 1.133386 8 H s 45 -1.107592 10 C s + 35 -1.089592 7 H s 47 1.089886 10 C py + 6 1.075198 1 C s 18 -0.778081 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.320588D-01 + MO Center= 1.1D+00, -5.9D-01, 5.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857993 6 C s 16 -2.545624 2 C px + 31 -2.370009 6 C px 15 -2.316360 2 C s + 17 1.194377 2 C py 18 -1.179161 2 C pz + 32 1.163336 6 C py 33 -1.048594 6 C pz + 8 -0.833076 1 C py 46 0.795895 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.506602D-01 + MO Center= -3.7D-01, 7.2D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.610640 10 C px 8 0.573374 1 C py + 42 0.465732 10 C px 4 -0.445260 1 C py + 9 -0.375231 1 C pz 23 0.367163 5 H s + 51 0.351109 12 H s 27 -0.318057 6 C px + 47 -0.288273 10 C py 5 0.273936 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.932621D-01 + MO Center= -3.8D-01, -5.2D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.092321 1 C px 3 -0.704412 1 C px + 16 0.602832 2 C px 32 -0.605167 6 C py + 46 -0.456025 10 C px 31 -0.407808 6 C px + 48 -0.369225 10 C pz 47 0.344397 10 C py + 6 0.341068 1 C s 27 0.302813 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.018924D-01 + MO Center= 3.7D-01, -1.8D-02, -9.4D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.823485 10 C py 29 -0.583493 6 C pz + 9 0.547218 1 C pz 33 0.512215 6 C pz + 43 -0.483687 10 C py 16 -0.394450 2 C px + 14 -0.376708 2 C pz 17 0.366333 2 C py + 15 0.328900 2 C s 49 -0.280168 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.108389D-01 + MO Center= 1.9D-01, 2.2D-01, -3.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.717715 10 C pz 47 -0.682245 10 C py + 16 0.658739 2 C px 15 -0.635648 2 C s + 8 0.595152 1 C py 44 -0.479200 10 C pz + 43 0.473137 10 C py 7 0.447736 1 C px + 18 0.438430 2 C pz 30 -0.398490 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.687809D-01 + MO Center= -3.7D-01, 9.5D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.892540 10 C pz 9 0.846585 1 C pz + 8 0.567487 1 C py 44 0.540592 10 C pz + 47 -0.530355 10 C py 5 -0.503012 1 C pz + 19 0.340280 3 H s 4 -0.333834 1 C py + 38 -0.333084 9 H s 21 -0.312002 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.126128D-01 + MO Center= 7.0D-01, -3.4D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.800996 6 C pz 29 -0.698877 6 C pz + 32 0.502036 6 C py 28 -0.441835 6 C py + 17 -0.403996 2 C py 14 0.374471 2 C pz + 18 -0.348064 2 C pz 48 -0.320429 10 C pz + 16 0.311136 2 C px 13 0.266946 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.385244D-01 + MO Center= 2.1D-01, -2.0D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.949226 2 C py 47 0.722992 10 C py + 13 -0.644833 2 C py 16 0.622812 2 C px + 7 0.528004 1 C px 8 0.482347 1 C py + 48 -0.482462 10 C pz 34 0.468182 7 H s + 23 0.366570 5 H s 51 -0.357064 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.478839D-01 + MO Center= 1.0D+00, -5.7D-01, 5.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.659887 8 H s 7 -0.590310 1 C px + 31 -0.574312 6 C px 12 0.531939 2 C px + 30 -0.508133 6 C s 34 0.499055 7 H s + 27 0.460987 6 C px 46 -0.384451 10 C px + 17 -0.354549 2 C py 16 -0.312973 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.938586D-01 + MO Center= -7.1D-02, -6.5D-02, 5.8D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.411606 2 C px 18 1.365693 2 C pz + 30 -1.217110 6 C s 9 -0.983803 1 C pz + 46 -0.876770 10 C px 45 0.735202 10 C s + 6 0.703761 1 C s 48 -0.554073 10 C pz + 24 0.516257 5 H s 52 0.516176 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.309754D-01 + MO Center= -1.5D-01, -9.5D-03, -9.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.077568 1 C py 48 1.027621 10 C pz + 16 1.017667 2 C px 17 -0.966943 2 C py + 9 0.871766 1 C pz 46 -0.764213 10 C px + 18 -0.743899 2 C pz 47 0.727354 10 C py + 30 -0.686844 6 C s 50 -0.676355 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.686310D-01 + MO Center= -6.0D-01, 1.5D-01, -3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.981638 2 C px 30 -0.816899 6 C s + 18 0.600247 2 C pz 19 0.500056 3 H s + 46 -0.498132 10 C px 38 0.489783 9 H s + 17 -0.483241 2 C py 8 0.480466 1 C py + 21 0.478325 4 H s 49 0.473231 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.910741D-01 + MO Center= 1.4D-01, -6.9D-02, -3.9D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.333805 10 C px 17 -1.041832 2 C py + 8 0.868791 1 C py 16 -0.808204 2 C px + 52 -0.797815 12 H s 9 -0.743922 1 C pz + 24 0.743190 5 H s 6 -0.715986 1 C s + 37 -0.696293 8 H s 35 0.692036 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.041263D+00 + MO Center= -6.6D-01, 1.1D-01, -3.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.769306 3 H s 18 0.706282 2 C pz + 19 -0.616772 3 H s 50 -0.602491 11 H s + 39 0.575386 9 H s 38 -0.530042 9 H s + 49 0.524469 11 H s 21 0.516743 4 H s + 22 -0.513480 4 H s 33 -0.422880 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051294D+00 + MO Center= 7.9D-01, -5.1D-01, 4.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.447846 6 C py 35 1.277014 7 H s + 37 -1.242750 8 H s 31 0.886212 6 C px + 46 -0.775581 10 C px 28 -0.721609 6 C py + 22 0.649954 4 H s 8 -0.581897 1 C py + 33 -0.576621 6 C pz 52 0.498177 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078440D+00 + MO Center= -8.4D-01, 3.8D-01, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.061060 9 H s 20 0.980571 3 H s + 50 0.897490 11 H s 22 -0.842672 4 H s + 38 0.671842 9 H s 19 -0.582266 3 H s + 9 0.572891 1 C pz 49 -0.549889 11 H s + 48 -0.546916 10 C pz 21 0.500336 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087830D+00 + MO Center= -1.9D-01, -2.1D-01, 1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.835387 5 H s 51 -0.711241 12 H s + 24 -0.670542 5 H s 32 -0.526719 6 C py + 52 0.515847 12 H s 17 -0.511933 2 C py + 16 -0.468034 2 C px 46 0.435001 10 C px + 31 -0.431987 6 C px 7 -0.405611 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110039D+00 + MO Center= 3.7D-01, -1.1D-01, 1.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.935445 5 H s 52 0.932644 12 H s + 51 -0.799701 12 H s 23 -0.705122 5 H s + 31 0.656194 6 C px 37 -0.655860 8 H s + 35 -0.602129 7 H s 30 0.413293 6 C s + 27 -0.407389 6 C px 6 -0.390579 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144761D+00 + MO Center= -6.2D-01, 3.7D-01, -4.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.863412 12 H s 47 -0.834089 10 C py + 8 -0.763162 1 C py 24 -0.737313 5 H s + 46 -0.640681 10 C px 6 0.572393 1 C s + 45 -0.536204 10 C s 50 0.534292 11 H s + 49 -0.509720 11 H s 38 -0.502033 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.161420D+00 + MO Center= 1.9D-01, -2.4D-01, 2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.704305 2 C px 30 -1.636402 6 C s + 31 1.403366 6 C px 17 -1.358860 2 C py + 18 1.289916 2 C pz 35 -0.737497 7 H s + 45 0.726992 10 C s 15 0.719924 2 C s + 37 -0.704749 8 H s 32 -0.674852 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.424391D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.303068 6 C s 26 -1.253613 6 C s + 11 -0.930716 2 C s 15 0.870957 2 C s + 16 -0.811393 2 C px 37 -0.609372 8 H s + 35 -0.589566 7 H s 2 -0.537365 1 C s + 41 -0.539999 10 C s 45 0.525122 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513103D+00 + MO Center= 6.5D-01, -4.3D-01, 4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.028817 2 C py 32 -2.239822 6 C py + 16 2.173246 2 C px 45 -1.443719 10 C s + 31 -1.405255 6 C px 18 -1.318571 2 C pz + 6 1.266741 1 C s 33 1.010818 6 C pz + 7 0.830350 1 C px 35 -0.790078 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742674D+00 + MO Center= 4.5D-01, -2.4D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.663346 6 C s 6 -2.029652 1 C s + 45 -1.825638 10 C s 16 -1.765204 2 C px + 15 -1.716756 2 C s 26 -1.299879 6 C s + 41 0.973640 10 C s 2 0.940892 1 C s + 31 -0.865355 6 C px 11 0.693805 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911944D+00 + MO Center= 6.7D-02, -7.1D-02, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.973135 2 C s 45 -2.750699 10 C s + 6 -2.527247 1 C s 30 -2.242299 6 C s + 11 -1.636155 2 C s 41 0.977948 10 C s + 2 0.903844 1 C s 7 -0.597669 1 C px + 31 0.598708 6 C px 26 0.502795 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036170D+00 + MO Center= -5.4D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.082086 1 C s 45 -3.919578 10 C s + 17 2.163321 2 C py 16 1.608516 2 C px + 2 -1.521119 1 C s 41 1.467740 10 C s + 18 -0.925601 2 C pz 32 -0.870185 6 C py + 7 0.763065 1 C px 47 0.721717 10 C py + + + center of mass + -------------- + x = 0.16009141 y = -0.23467566 z = 0.10183409 + + moments of inertia (a.u.) + ------------------ + 214.688293329694 -22.690312831255 -23.600605062459 + -22.690312831255 252.716406506364 78.118066510515 + -23.600605062459 78.118066510515 342.938250568821 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156897 -2.069075 -2.069075 3.981252 + 1 0 1 0 0.051576 3.531577 3.531577 -7.011577 + 1 0 0 1 -0.118398 -1.297243 -1.297243 2.476087 + + 2 2 0 0 -19.137992 -71.579839 -71.579839 124.021686 + 2 1 1 0 0.270648 -6.993392 -6.993392 14.257433 + 2 1 0 1 0.129267 -7.148755 -7.148755 14.426777 + 2 0 2 0 -19.421340 -60.773957 -60.773957 102.126573 + 2 0 1 1 -0.721994 24.499032 24.499032 -49.720059 + 2 0 0 2 -20.479121 -31.870356 -31.870356 43.261590 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.267646 -1.559533 0.366973 -0.003637 -0.001028 -0.000031 + 2 C 0.314746 -0.294775 0.247144 0.000826 0.001268 0.002630 + 3 H -2.900942 -2.037637 -1.559880 -0.000468 -0.000091 -0.002673 + 4 H -3.677567 -0.261838 1.174740 -0.001228 0.002148 -0.000341 + 5 H -2.187753 -3.292518 1.494600 0.001833 -0.000727 0.000245 + 6 C 2.422572 -1.312662 1.193538 0.001890 -0.001139 0.001129 + 7 H 2.418991 -3.118851 2.178460 -0.000691 -0.002555 0.000375 + 8 H 4.227948 -0.355517 0.937985 0.001056 0.003019 -0.002926 + 9 H -0.106643 1.669715 -3.235140 0.000607 -0.004996 0.000402 + 10 C 0.363975 2.143951 -1.267828 -0.001224 0.001883 -0.002235 + 11 H -1.036671 3.502408 -0.545748 -0.001248 0.001781 0.002222 + 12 H 2.242014 3.020777 -1.207896 0.002284 0.000436 0.001203 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 5 energy= -156.372336 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 91.2 + Time prior to 1st pass: 91.2 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3725096405 -2.75D+02 3.27D-04 2.57D-04 91.2 + d= 0,ls=0.0,diis 2 -156.3725478706 -3.82D-05 1.41D-04 3.29D-05 91.3 + d= 0,ls=0.0,diis 3 -156.3725494461 -1.58D-06 6.34D-05 2.14D-05 91.3 + d= 0,ls=0.0,diis 4 -156.3725520937 -2.65D-06 1.08D-05 3.24D-07 91.3 + d= 0,ls=0.0,diis 5 -156.3725521287 -3.50D-08 3.43D-06 6.39D-08 91.4 + + + Total DFT energy = -156.372552128707 + One electron energy = -444.149237313241 + Coulomb energy = 193.334442021418 + Exchange-Corr. energy = -24.575519905625 + Nuclear repulsion energy = 119.017763068740 + + Numeric. integr. density = 32.000014072722 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013033D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985481 2 C s 11 0.109929 2 C s + 15 -0.094511 2 C s 30 0.032920 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011466D+01 + MO Center= -1.1D+00, -7.1D-01, 1.4D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.956204 1 C s 40 -0.241896 10 C s + 2 0.109648 1 C s 6 -0.093291 1 C s + 45 0.030928 10 C s 41 -0.029838 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011357D+01 + MO Center= 1.1D-01, 1.0D+00, -6.2D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.955897 10 C s 1 0.240715 1 C s + 41 0.108500 10 C s 45 -0.089107 10 C s + 2 0.025238 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.010266D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985106 6 C s 26 0.106427 6 C s + 30 -0.080929 6 C s 15 0.025494 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.018367D-01 + MO Center= 1.2D-01, -1.3D-01, 6.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.330923 2 C s 45 0.241457 10 C s + 6 0.237412 1 C s 30 0.200954 6 C s + 11 0.171200 2 C s 10 -0.161656 2 C s + 26 0.113568 6 C s 25 -0.102986 6 C s + 40 -0.100513 10 C s 41 0.099769 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.888223D-01 + MO Center= -5.2D-01, 8.0D-03, -1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.489831 1 C s 45 -0.432473 10 C s + 1 -0.160319 1 C s 2 0.151524 1 C s + 40 0.141244 10 C s 41 -0.133012 10 C s + 13 -0.101948 2 C py 23 0.097672 5 H s + 12 -0.090933 2 C px 19 0.090372 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.780168D-01 + MO Center= 4.5D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416016 6 C s 45 -0.334509 10 C s + 6 -0.247236 1 C s 26 0.172048 6 C s + 25 -0.163225 6 C s 12 0.155139 2 C px + 40 0.109019 10 C s 41 -0.104478 10 C s + 34 0.095060 7 H s 36 0.092914 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.178177D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468836 2 C s 30 -0.283691 6 C s + 45 -0.188061 10 C s 6 -0.186555 1 C s + 27 -0.178623 6 C px 3 0.140478 1 C px + 11 0.139000 2 C s 43 -0.138558 10 C py + 10 -0.135136 2 C s 34 -0.126901 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.511240D-01 + MO Center= 4.8D-01, -3.1D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.224707 6 C py 3 -0.169663 1 C px + 34 -0.154805 7 H s 13 0.148972 2 C py + 32 0.145040 6 C py 36 0.138275 8 H s + 27 0.128214 6 C px 12 0.126809 2 C px + 42 0.127260 10 C px 35 -0.124675 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.421636D-01 + MO Center= 1.3D-01, -1.9D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.199683 1 C py 27 0.188877 6 C px + 42 -0.182703 10 C px 12 -0.176636 2 C px + 23 -0.156902 5 H s 51 -0.147923 12 H s + 8 0.143239 1 C py 46 -0.134891 10 C px + 30 0.130213 6 C s 24 -0.122927 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.305419D-01 + MO Center= -5.4D-01, 2.3D-01, -3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.215592 10 C pz 5 0.200421 1 C pz + 48 0.158792 10 C pz 38 -0.148314 9 H s + 9 0.147199 1 C pz 39 -0.135962 9 H s + 49 0.135321 11 H s 19 -0.134383 3 H s + 43 0.134701 10 C py 21 0.131523 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.847896D-01 + MO Center= -7.7D-01, 1.9D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.248662 1 C pz 44 -0.224349 10 C pz + 9 0.198887 1 C pz 48 -0.179157 10 C pz + 19 -0.171729 3 H s 38 0.164097 9 H s + 21 0.158204 4 H s 20 -0.157153 3 H s + 49 -0.150073 11 H s 39 0.147315 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.698639D-01 + MO Center= -8.2D-02, -2.9D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.212982 10 C px 4 0.200789 1 C py + 23 -0.184905 5 H s 24 -0.174285 5 H s + 46 0.165540 10 C px 8 0.160083 1 C py + 51 0.152974 12 H s 27 -0.146530 6 C px + 52 0.144085 12 H s 5 -0.141908 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.643734D-01 + MO Center= 7.4D-02, 1.9D-01, -1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.233068 2 C px 42 -0.215758 10 C px + 27 -0.191978 6 C px 3 -0.190396 1 C px + 46 -0.182299 10 C px 7 -0.147112 1 C px + 16 0.146050 2 C px 51 -0.133289 12 H s + 50 0.129896 11 H s 52 -0.127540 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.322565D-01 + MO Center= 2.5D-01, -2.0D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.234256 2 C py 43 -0.219950 10 C py + 3 -0.200923 1 C px 47 -0.172272 10 C py + 17 0.162995 2 C py 4 -0.156120 1 C py + 7 -0.155626 1 C px 12 0.154237 2 C px + 35 0.150516 7 H s 37 -0.148472 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.416190D-01 + MO Center= 6.0D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329315 6 C pz 29 0.303488 6 C pz + 18 0.270729 2 C pz 14 0.264118 2 C pz + 32 0.182498 6 C py 28 0.169491 6 C py + 13 0.153927 2 C py 17 0.151839 2 C py + 39 0.126855 9 H s 20 0.125436 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.542223D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551727 6 C pz 18 0.522016 2 C pz + 14 0.320803 2 C pz 17 0.311128 2 C py + 32 -0.310988 6 C py 29 -0.294563 6 C pz + 20 0.292643 3 H s 39 0.283147 9 H s + 22 -0.232807 4 H s 50 -0.224300 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.175852D-01 + MO Center= -1.7D-01, 3.8D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.227215 1 C s 45 1.206702 10 C s + 52 -0.685464 12 H s 24 -0.664024 5 H s + 30 0.664848 6 C s 22 -0.636447 4 H s + 50 -0.622235 11 H s 20 -0.612769 3 H s + 39 -0.604311 9 H s 37 -0.548986 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.562123D-01 + MO Center= -9.2D-02, 2.2D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.827495 12 H s 46 0.810073 10 C px + 50 0.698523 11 H s 24 -0.687088 5 H s + 39 0.659152 9 H s 22 0.646649 4 H s + 37 -0.594045 8 H s 20 0.585674 3 H s + 8 -0.468854 1 C py 30 0.454695 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.652785D-01 + MO Center= 5.1D-01, -6.0D-01, 4.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.049977 7 H s 37 -0.865224 8 H s + 32 0.680578 6 C py 24 0.645202 5 H s + 8 0.560859 1 C py 6 0.475303 1 C s + 45 -0.447535 10 C s 52 -0.423033 12 H s + 22 -0.396049 4 H s 20 -0.386016 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.824041D-01 + MO Center= -6.6D-01, 1.1D-01, -3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.705470 1 C s 45 -1.589981 10 C s + 24 -0.846519 5 H s 20 -0.796699 3 H s + 39 0.781100 9 H s 50 0.754148 11 H s + 22 -0.742177 4 H s 52 0.714145 12 H s + 7 -0.279332 1 C px 47 -0.269820 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.910893D-01 + MO Center= 3.4D-01, -2.3D-01, -4.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.333131 6 C s 37 -0.814449 8 H s + 35 -0.787405 7 H s 39 0.765252 9 H s + 45 -0.725363 10 C s 20 0.589261 3 H s + 22 -0.582292 4 H s 52 0.583086 12 H s + 24 0.552464 5 H s 50 -0.505969 11 H s + + Vector 23 Occ=0.000000D+00 E= 1.971135D-01 + MO Center= -1.4D-01, -1.6D-01, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.211877 6 C s 9 -0.789509 1 C pz + 22 0.793185 4 H s 20 -0.779885 3 H s + 35 -0.750168 7 H s 50 0.691573 11 H s + 37 -0.638206 8 H s 45 -0.586068 10 C s + 48 -0.584395 10 C pz 39 -0.530650 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.045765D-01 + MO Center= -8.4D-01, 4.3D-01, -5.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.039977 9 H s 50 1.043705 11 H s + 20 0.954876 3 H s 22 -0.911307 4 H s + 48 -0.823520 10 C pz 9 0.746699 1 C pz + 47 -0.536668 10 C py 8 0.431785 1 C py + 44 -0.209888 10 C pz 7 -0.201968 1 C px + + Vector 25 Occ=0.000000D+00 E= 2.342169D-01 + MO Center= 2.4D-01, -1.0D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.068132 12 H s 24 1.029815 5 H s + 46 0.857299 10 C px 37 0.734345 8 H s + 35 -0.717120 7 H s 8 0.640984 1 C py + 22 -0.558664 4 H s 50 0.504573 11 H s + 9 -0.462686 1 C pz 32 -0.463201 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.466681D-01 + MO Center= -2.6D-01, -1.7D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.779881 2 C s 6 -1.118248 1 C s + 45 -1.038503 10 C s 7 -0.954189 1 C px + 47 0.913359 10 C py 30 -0.683467 6 C s + 16 -0.608405 2 C px 8 -0.535249 1 C py + 48 -0.451554 10 C pz 18 -0.334803 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.415460D-01 + MO Center= 3.0D-01, -1.8D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.754316 2 C py 7 1.250583 1 C px + 16 1.248042 2 C px 32 -1.160936 6 C py + 37 1.129945 8 H s 45 -1.105135 10 C s + 35 -1.093572 7 H s 47 1.086375 10 C py + 6 1.075656 1 C s 18 -0.779508 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.325990D-01 + MO Center= 1.1D+00, -5.9D-01, 5.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853533 6 C s 16 -2.535117 2 C px + 31 -2.365432 6 C px 15 -2.320493 2 C s + 17 1.192372 2 C py 18 -1.190797 2 C pz + 32 1.153822 6 C py 33 -1.071656 6 C pz + 8 -0.828583 1 C py 46 0.795720 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.505603D-01 + MO Center= -3.7D-01, 7.5D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.617060 10 C px 8 0.577407 1 C py + 42 0.468269 10 C px 4 -0.447354 1 C py + 9 -0.373336 1 C pz 23 0.366354 5 H s + 51 0.351764 12 H s 27 -0.314203 6 C px + 47 -0.282892 10 C py 5 0.273905 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.938094D-01 + MO Center= -3.5D-01, -4.6D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.073335 1 C px 3 -0.689233 1 C px + 32 -0.608249 6 C py 16 0.563971 2 C px + 46 -0.451120 10 C px 31 -0.414619 6 C px + 47 0.401914 10 C py 48 -0.381322 10 C pz + 6 0.324916 1 C s 34 -0.293466 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.022616D-01 + MO Center= 3.5D-01, -8.3D-02, 2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.774245 10 C py 29 -0.586813 6 C pz + 9 0.547137 1 C pz 33 0.507478 6 C pz + 43 -0.454963 10 C py 14 -0.388915 2 C pz + 16 -0.390299 2 C px 17 0.334588 2 C py + 15 0.318080 2 C s 49 -0.270623 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.098185D-01 + MO Center= 1.7D-01, 2.2D-01, -5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.710268 10 C pz 47 -0.706189 10 C py + 16 0.691097 2 C px 15 -0.650558 2 C s + 8 0.600490 1 C py 43 0.484515 10 C py + 7 0.478091 1 C px 44 -0.473269 10 C pz + 18 0.448616 2 C pz 30 -0.415690 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.689213D-01 + MO Center= -3.7D-01, 8.8D-02, -1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.891750 10 C pz 9 0.855271 1 C pz + 8 0.562013 1 C py 44 0.535915 10 C pz + 47 -0.531373 10 C py 5 -0.506519 1 C pz + 19 0.337194 3 H s 4 -0.329481 1 C py + 38 -0.329048 9 H s 21 -0.315197 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.129744D-01 + MO Center= 7.1D-01, -3.6D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.810222 6 C pz 29 -0.704192 6 C pz + 32 0.501276 6 C py 28 -0.439391 6 C py + 14 0.388188 2 C pz 17 -0.385945 2 C py + 18 -0.385419 2 C pz 48 -0.296953 10 C pz + 16 0.270531 2 C px 13 0.266516 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.387107D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.956415 2 C py 47 0.732480 10 C py + 13 -0.642382 2 C py 16 0.634952 2 C px + 7 0.547330 1 C px 8 0.489148 1 C py + 48 -0.474503 10 C pz 34 0.447924 7 H s + 23 0.373322 5 H s 18 -0.370770 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.474310D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.664972 8 H s 31 -0.583722 6 C px + 7 -0.570998 1 C px 12 0.519796 2 C px + 30 -0.518100 6 C s 34 0.516972 7 H s + 27 0.466803 6 C px 46 -0.382628 10 C px + 17 -0.327100 2 C py 33 -0.287628 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.953617D-01 + MO Center= -7.6D-02, -5.3D-02, 3.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.499735 2 C px 18 1.293987 2 C pz + 30 -1.281446 6 C s 46 -0.941797 10 C px + 9 -0.932846 1 C pz 45 0.749415 10 C s + 6 0.726333 1 C s 8 0.537342 1 C py + 17 -0.539734 2 C py 24 0.537585 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.297519D-01 + MO Center= -1.5D-01, -1.4D-02, -8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.073393 10 C pz 8 1.026955 1 C py + 9 0.946927 1 C pz 17 -0.935320 2 C py + 16 0.899515 2 C px 18 -0.844636 2 C pz + 47 0.738431 10 C py 46 -0.686008 10 C px + 50 -0.657247 11 H s 22 -0.648165 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.681295D-01 + MO Center= -6.0D-01, 1.6D-01, -3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.989924 2 C px 30 -0.815831 6 C s + 18 0.579781 2 C pz 46 -0.514126 10 C px + 19 0.496915 3 H s 38 0.489556 9 H s + 21 0.479188 4 H s 17 -0.475973 2 C py + 49 0.477634 11 H s 8 0.471884 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.908055D-01 + MO Center= 1.3D-01, -8.4D-02, 6.5D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.328165 10 C px 17 -1.047455 2 C py + 8 0.886604 1 C py 16 -0.786398 2 C px + 52 -0.786624 12 H s 24 0.748130 5 H s + 9 -0.735901 1 C pz 6 -0.707202 1 C s + 37 -0.694959 8 H s 35 0.689554 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.041625D+00 + MO Center= -7.0D-01, 1.3D-01, -3.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.759150 3 H s 18 0.704936 2 C pz + 19 -0.616436 3 H s 50 -0.610242 11 H s + 39 0.577497 9 H s 22 -0.544610 4 H s + 38 -0.533221 9 H s 49 0.533580 11 H s + 21 0.530004 4 H s 33 -0.407645 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051138D+00 + MO Center= 8.4D-01, -5.2D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.460630 6 C py 35 1.289907 7 H s + 37 -1.264083 8 H s 31 0.915426 6 C px + 46 -0.771484 10 C px 28 -0.727495 6 C py + 22 0.606270 4 H s 33 -0.592459 6 C pz + 8 -0.577609 1 C py 52 0.484083 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078060D+00 + MO Center= -8.8D-01, 4.0D-01, -6.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.045627 9 H s 20 0.975829 3 H s + 50 0.917364 11 H s 22 -0.867464 4 H s + 38 0.657834 9 H s 9 0.579656 1 C pz + 19 -0.579854 3 H s 49 -0.565417 11 H s + 48 -0.557868 10 C pz 21 0.519404 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087335D+00 + MO Center= -1.5D-01, -1.7D-01, 9.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.823025 5 H s 51 -0.732747 12 H s + 24 -0.659333 5 H s 52 0.548184 12 H s + 17 -0.521537 2 C py 32 -0.513188 6 C py + 16 -0.463136 2 C px 46 0.423366 10 C px + 31 -0.412280 6 C px 7 -0.397462 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.109408D+00 + MO Center= 3.5D-01, -1.4D-01, 1.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.941332 5 H s 52 0.940397 12 H s + 51 -0.792433 12 H s 23 -0.721992 5 H s + 31 0.656306 6 C px 37 -0.653410 8 H s + 35 -0.597336 7 H s 27 -0.406967 6 C px + 30 0.408641 6 C s 6 -0.373777 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.143983D+00 + MO Center= -6.4D-01, 3.5D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.853195 12 H s 47 -0.811285 10 C py + 8 -0.773996 1 C py 24 -0.750724 5 H s + 46 -0.644318 10 C px 6 0.570352 1 C s + 45 -0.539738 10 C s 50 0.519196 11 H s + 49 -0.504404 11 H s 38 -0.501433 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.161382D+00 + MO Center= 2.1D-01, -2.4D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.707444 2 C px 30 -1.637111 6 C s + 31 1.406295 6 C px 17 -1.353288 2 C py + 18 1.307674 2 C pz 35 -0.742805 7 H s + 15 0.724615 2 C s 45 0.718494 10 C s + 37 -0.714065 8 H s 32 -0.677464 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.423849D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.300414 6 C s 26 -1.252470 6 C s + 11 -0.931729 2 C s 15 0.871939 2 C s + 16 -0.807637 2 C px 37 -0.607497 8 H s + 35 -0.591242 7 H s 2 -0.537136 1 C s + 41 -0.539564 10 C s 45 0.520403 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514304D+00 + MO Center= 6.5D-01, -4.3D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.030258 2 C py 32 -2.229498 6 C py + 16 2.167134 2 C px 31 -1.423511 6 C px + 45 -1.421427 10 C s 18 -1.326989 2 C pz + 6 1.272158 1 C s 33 1.007513 6 C pz + 7 0.835984 1 C px 35 -0.782502 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.741967D+00 + MO Center= 4.4D-01, -2.5D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.670564 6 C s 6 -2.008153 1 C s + 45 -1.839228 10 C s 16 -1.743400 2 C px + 15 -1.723003 2 C s 26 -1.302274 6 C s + 41 0.970207 10 C s 2 0.940878 1 C s + 31 -0.880202 6 C px 11 0.695938 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.912630D+00 + MO Center= 6.0D-02, -8.2D-02, 3.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.966965 2 C s 45 -2.722727 10 C s + 6 -2.559848 1 C s 30 -2.238000 6 C s + 11 -1.633835 2 C s 41 0.969537 10 C s + 2 0.918114 1 C s 7 -0.602688 1 C px + 31 0.601089 6 C px 26 0.501748 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036222D+00 + MO Center= -5.3D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.064898 1 C s 45 -3.947898 10 C s + 17 2.179995 2 C py 16 1.608935 2 C px + 2 -1.512941 1 C s 41 1.474407 10 C s + 18 -0.940972 2 C pz 32 -0.878516 6 C py + 7 0.762513 1 C px 47 0.727991 10 C py + + + center of mass + -------------- + x = 0.16089854 y = -0.23510350 z = 0.09666454 + + moments of inertia (a.u.) + ------------------ + 215.303234169036 -22.763560853974 -23.692868295297 + -22.763560853974 252.910278330169 78.494466355135 + -23.692868295297 78.494466355135 342.918495281245 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158095 -2.077436 -2.077436 3.996778 + 1 0 1 0 0.056053 3.533484 3.533484 -7.010915 + 1 0 0 1 -0.110600 -1.229553 -1.229553 2.348505 + + 2 2 0 0 -19.141904 -71.512905 -71.512905 123.883907 + 2 1 1 0 0.276988 -7.015588 -7.015588 14.308163 + 2 1 0 1 0.145592 -7.171669 -7.171669 14.488930 + 2 0 2 0 -19.435740 -60.837873 -60.837873 102.240006 + 2 0 1 1 -0.732304 24.600816 24.600816 -49.933936 + 2 0 0 2 -20.459924 -31.993943 -31.993943 43.527962 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.265607 -1.561448 0.365139 -0.003769 -0.001162 0.000046 + 2 C 0.318814 -0.299676 0.230245 0.001162 0.001080 0.002348 + 3 H -2.922220 -2.024379 -1.557408 -0.000518 -0.000106 -0.002693 + 4 H -3.661558 -0.265383 1.200274 -0.001148 0.002197 -0.000126 + 5 H -2.178021 -3.302068 1.481338 0.001781 -0.000867 0.000365 + 6 C 2.421657 -1.312088 1.194145 0.001973 -0.001180 0.001217 + 7 H 2.406889 -3.112156 2.190894 -0.000864 -0.002597 0.000530 + 8 H 4.230039 -0.356678 0.952867 0.001199 0.003016 -0.002643 + 9 H -0.150925 1.700442 -3.240271 0.000292 -0.004451 -0.000057 + 10 C 0.363755 2.146052 -1.276786 -0.001285 0.002168 -0.002623 + 11 H -1.011533 3.509631 -0.514557 -0.001444 0.001639 0.002352 + 12 H 2.252394 3.002639 -1.241088 0.002620 0.000263 0.001284 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 6 energy= -156.372552 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 91.6 + Time prior to 1st pass: 91.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3727428422 -2.75D+02 2.74D-04 1.77D-04 91.7 + d= 0,ls=0.0,diis 2 -156.3727677454 -2.49D-05 1.23D-04 2.75D-05 91.7 + d= 0,ls=0.0,diis 3 -156.3727692972 -1.55D-06 5.53D-05 1.57D-05 91.8 + d= 0,ls=0.0,diis 4 -156.3727712207 -1.92D-06 1.05D-05 4.13D-07 91.8 + d= 0,ls=0.0,diis 5 -156.3727712720 -5.13D-08 2.33D-06 2.73D-08 91.8 + + + Total DFT energy = -156.372771271991 + One electron energy = -444.117920733599 + Coulomb energy = 193.318862721232 + Exchange-Corr. energy = -24.575780903127 + Nuclear repulsion energy = 119.002067643503 + + Numeric. integr. density = 32.000010543298 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013041D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985486 2 C s 11 0.109914 2 C s + 15 -0.094464 2 C s 30 0.032938 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011451D+01 + MO Center= -1.1D+00, -6.4D-01, 1.1D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.937629 1 C s 40 -0.306312 10 C s + 2 0.107670 1 C s 6 -0.092007 1 C s + 41 -0.037127 10 C s 45 0.036863 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011364D+01 + MO Center= 6.0D-02, 9.5D-01, -6.0D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.937246 10 C s 1 0.305162 1 C s + 41 0.106224 10 C s 45 -0.086873 10 C s + 2 0.032645 1 C s 10 0.025468 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010266D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985105 6 C s 26 0.106424 6 C s + 30 -0.080927 6 C s 15 0.025475 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.017120D-01 + MO Center= 1.2D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.330927 2 C s 45 0.241105 10 C s + 6 0.237807 1 C s 30 0.201182 6 C s + 11 0.171280 2 C s 10 -0.161666 2 C s + 26 0.113717 6 C s 25 -0.103123 6 C s + 40 -0.100247 10 C s 41 0.099489 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.888860D-01 + MO Center= -5.1D-01, 3.1D-02, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.484668 1 C s 45 -0.438748 10 C s + 1 -0.158645 1 C s 2 0.149932 1 C s + 40 0.143355 10 C s 41 -0.135085 10 C s + 13 -0.103553 2 C py 23 0.096881 5 H s + 19 0.089287 3 H s 21 0.089166 4 H s + + Vector 7 Occ=2.000000D+00 E=-6.780265D-01 + MO Center= 4.4D-01, -1.8D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416329 6 C s 45 -0.326600 10 C s + 6 -0.256755 1 C s 26 0.172204 6 C s + 25 -0.163352 6 C s 12 0.156447 2 C px + 40 0.106505 10 C s 41 -0.102142 10 C s + 34 0.094967 7 H s 36 0.093276 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.180284D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468316 2 C s 30 -0.283717 6 C s + 45 -0.187676 10 C s 6 -0.186262 1 C s + 27 -0.178348 6 C px 3 0.140116 1 C px + 11 0.139054 2 C s 43 -0.138536 10 C py + 10 -0.135125 2 C s 34 -0.126821 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.511543D-01 + MO Center= 4.7D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222846 6 C py 3 -0.169967 1 C px + 34 -0.153347 7 H s 13 0.150741 2 C py + 32 0.143940 6 C py 36 0.139271 8 H s + 27 0.131596 6 C px 42 0.125665 10 C px + 12 0.124442 2 C px 35 -0.123640 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.421628D-01 + MO Center= 1.4D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.199345 1 C py 27 0.187206 6 C px + 42 -0.184985 10 C px 12 -0.179121 2 C px + 23 -0.156213 5 H s 51 -0.148604 12 H s + 8 0.142959 1 C py 46 -0.136523 10 C px + 30 0.129624 6 C s 24 -0.122252 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.303222D-01 + MO Center= -5.5D-01, 2.3D-01, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.215424 10 C pz 5 0.202971 1 C pz + 48 0.158742 10 C pz 9 0.149188 1 C pz + 38 -0.145956 9 H s 49 0.136464 11 H s + 19 -0.134774 3 H s 39 -0.134005 9 H s + 21 0.132655 4 H s 43 0.133280 10 C py + + Vector 12 Occ=2.000000D+00 E=-3.847611D-01 + MO Center= -7.7D-01, 2.0D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.246164 1 C pz 44 -0.227371 10 C pz + 9 0.196888 1 C pz 48 -0.181705 10 C pz + 19 -0.169274 3 H s 38 0.163450 9 H s + 21 0.159745 4 H s 20 -0.154669 3 H s + 49 -0.152526 11 H s 39 0.147072 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.697976D-01 + MO Center= -5.3D-02, -2.5D-01, 1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.219597 10 C px 4 0.199755 1 C py + 23 -0.183189 5 H s 24 -0.172735 5 H s + 46 0.171152 10 C px 8 0.158940 1 C py + 51 0.157590 12 H s 52 0.148538 12 H s + 5 -0.140675 1 C pz 28 -0.140587 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.644564D-01 + MO Center= 4.6D-02, 1.4D-01, -1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.232923 2 C px 42 -0.208374 10 C px + 27 -0.195197 6 C px 3 -0.193556 1 C px + 46 -0.176479 10 C px 7 -0.149688 1 C px + 16 0.146069 2 C px 51 -0.127476 12 H s + 50 0.125507 11 H s 52 -0.121697 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.324027D-01 + MO Center= 2.5D-01, -2.0D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.233085 2 C py 43 -0.221123 10 C py + 3 -0.202292 1 C px 47 -0.173319 10 C py + 17 0.162256 2 C py 7 -0.156549 1 C px + 12 0.155421 2 C px 4 -0.154641 1 C py + 35 0.150488 7 H s 37 -0.148928 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.416974D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.327299 6 C pz 29 0.301765 6 C pz + 18 0.269100 2 C pz 14 0.263730 2 C pz + 32 0.184694 6 C py 28 0.171232 6 C py + 13 0.154642 2 C py 17 0.153351 2 C py + 39 0.126076 9 H s 20 0.125023 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.552932D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.549564 6 C pz 18 0.522607 2 C pz + 14 0.320208 2 C pz 32 -0.314105 6 C py + 17 0.311530 2 C py 29 -0.293941 6 C pz + 20 0.284193 3 H s 39 0.276470 9 H s + 22 -0.239780 4 H s 50 -0.233126 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.177682D-01 + MO Center= -1.7D-01, 3.2D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.225941 1 C s 45 1.210524 10 C s + 52 -0.687596 12 H s 24 -0.668650 5 H s + 30 0.666227 6 C s 22 -0.631027 4 H s + 50 -0.620114 11 H s 20 -0.613802 3 H s + 39 -0.606483 9 H s 37 -0.545660 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.563251D-01 + MO Center= -1.2D-01, 2.0D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.818817 12 H s 46 0.808630 10 C px + 24 -0.697901 5 H s 50 0.693070 11 H s + 39 0.663747 9 H s 22 0.645673 4 H s + 20 0.601707 3 H s 37 -0.575541 8 H s + 8 -0.478876 1 C py 30 0.450441 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.651470D-01 + MO Center= 5.3D-01, -5.7D-01, 4.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.035557 7 H s 37 -0.881805 8 H s + 32 0.675194 6 C py 24 0.629869 5 H s + 8 0.552945 1 C py 6 0.478694 1 C s + 45 -0.455214 10 C s 52 -0.438888 12 H s + 22 -0.388266 4 H s 20 -0.384411 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.823773D-01 + MO Center= -6.5D-01, 1.3D-01, -3.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.695576 1 C s 45 -1.601509 10 C s + 24 -0.836070 5 H s 20 -0.786881 3 H s + 39 0.778599 9 H s 50 0.756923 11 H s + 22 -0.751933 4 H s 52 0.729184 12 H s + 7 -0.285300 1 C px 47 -0.276760 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.920657D-01 + MO Center= 4.2D-01, -2.8D-01, 1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.401528 6 C s 37 -0.842368 8 H s + 35 -0.828724 7 H s 45 -0.724654 10 C s + 39 0.719505 9 H s 52 0.599443 12 H s + 24 0.577654 5 H s 20 0.571467 3 H s + 6 -0.537060 1 C s 22 -0.537578 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.966034D-01 + MO Center= -2.0D-01, -8.8D-02, 1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.146604 6 C s 22 0.807486 4 H s + 9 -0.789633 1 C pz 20 -0.777185 3 H s + 50 0.736166 11 H s 35 -0.705664 7 H s + 48 -0.628162 10 C pz 37 -0.613204 8 H s + 39 -0.593304 9 H s 45 -0.545863 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.043638D-01 + MO Center= -8.7D-01, 4.1D-01, -5.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.029208 9 H s 50 1.029412 11 H s + 20 0.966313 3 H s 22 -0.934203 4 H s + 48 -0.818022 10 C pz 9 0.760647 1 C pz + 47 -0.520657 10 C py 8 0.445806 1 C py + 44 -0.209249 10 C pz 5 0.198586 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.343752D-01 + MO Center= 2.4D-01, -1.2D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.067424 12 H s 24 1.035767 5 H s + 46 0.863179 10 C px 37 0.738159 8 H s + 35 -0.719033 7 H s 8 0.626627 1 C py + 22 -0.541973 4 H s 50 0.497691 11 H s + 7 -0.479450 1 C px 32 -0.467075 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.463816D-01 + MO Center= -2.5D-01, -6.8D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.783314 2 C s 6 -1.109134 1 C s + 45 -1.049065 10 C s 7 -0.938926 1 C px + 47 0.916599 10 C py 30 -0.681788 6 C s + 16 -0.605487 2 C px 8 -0.551180 1 C py + 48 -0.465131 10 C pz 18 -0.324240 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.416214D-01 + MO Center= 2.9D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.759240 2 C py 7 1.255996 1 C px + 16 1.246596 2 C px 32 -1.156794 6 C py + 37 1.125556 8 H s 45 -1.104110 10 C s + 35 -1.097119 7 H s 6 1.080177 1 C s + 47 1.085516 10 C py 18 -0.781599 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332925D-01 + MO Center= 1.1D+00, -5.9D-01, 5.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.850104 6 C s 16 -2.527255 2 C px + 31 -2.362941 6 C px 15 -2.325474 2 C s + 18 -1.205534 2 C pz 17 1.190642 2 C py + 32 1.144468 6 C py 33 -1.097892 6 C pz + 8 -0.825842 1 C py 46 0.796451 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.502509D-01 + MO Center= -3.7D-01, 7.8D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623089 10 C px 8 0.580817 1 C py + 42 0.470367 10 C px 4 -0.449609 1 C py + 9 -0.370935 1 C pz 23 0.365379 5 H s + 51 0.353061 12 H s 27 -0.309148 6 C px + 47 -0.277577 10 C py 5 0.273437 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.940918D-01 + MO Center= -2.8D-01, -3.8D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.039649 1 C px 3 -0.664097 1 C px + 32 -0.610677 6 C py 16 0.507252 2 C px + 47 0.471697 10 C py 46 -0.441575 10 C px + 31 -0.420416 6 C px 48 -0.398838 10 C pz + 43 -0.318972 10 C py 6 0.301774 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.025832D-01 + MO Center= 3.4D-01, -1.7D-01, 6.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.689571 10 C py 29 -0.588146 6 C pz + 9 0.546363 1 C pz 33 0.502937 6 C pz + 14 -0.409965 2 C pz 43 -0.402081 10 C py + 16 -0.358155 2 C px 7 -0.292342 1 C px + 17 0.282700 2 C py 15 0.279373 2 C s + + Vector 32 Occ=0.000000D+00 E= 7.089995D-01 + MO Center= 1.2D-01, 2.2D-01, -7.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.748320 10 C py 16 0.744159 2 C px + 48 0.686967 10 C pz 15 -0.676203 2 C s + 8 0.607507 1 C py 7 0.535822 1 C px + 43 0.505551 10 C py 18 0.461809 2 C pz + 44 -0.459554 10 C pz 30 -0.443617 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.689344D-01 + MO Center= -3.7D-01, 8.3D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.890739 10 C pz 9 0.863580 1 C pz + 8 0.554750 1 C py 44 0.531102 10 C pz + 47 -0.531424 10 C py 5 -0.509610 1 C pz + 19 0.333549 3 H s 4 -0.324334 1 C py + 38 -0.325825 9 H s 21 -0.317857 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.131822D-01 + MO Center= 7.2D-01, -3.7D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.818413 6 C pz 29 -0.709930 6 C pz + 32 0.499994 6 C py 28 -0.436798 6 C py + 18 -0.420034 2 C pz 14 0.399532 2 C pz + 17 -0.364819 2 C py 48 -0.271393 10 C pz + 13 0.264239 2 C py 38 -0.258749 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.391469D-01 + MO Center= 1.2D-01, -1.6D-01, 8.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.970980 2 C py 47 0.746562 10 C py + 16 0.650297 2 C px 13 -0.639775 2 C py + 7 0.577731 1 C px 8 0.496847 1 C py + 48 -0.468159 10 C pz 34 0.417896 7 H s + 18 -0.393145 2 C pz 23 0.380828 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.471955D-01 + MO Center= 1.1D+00, -6.2D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.669769 8 H s 31 -0.598579 6 C px + 7 -0.542992 1 C px 34 0.541146 7 H s + 30 -0.526607 6 C s 12 0.502983 2 C px + 27 0.472383 6 C px 46 -0.374812 10 C px + 33 -0.290693 6 C pz 17 -0.283416 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.968265D-01 + MO Center= -8.2D-02, -4.4D-02, 1.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.586175 2 C px 30 -1.341189 6 C s + 18 1.210513 2 C pz 46 -1.006669 10 C px + 9 -0.869859 1 C pz 45 0.763105 10 C s + 6 0.748180 1 C s 17 -0.618376 2 C py + 8 0.613383 1 C py 24 0.557813 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.289927D-01 + MO Center= -1.5D-01, -1.9D-02, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.119703 10 C pz 9 1.025074 1 C pz + 8 0.966908 1 C py 18 -0.949378 2 C pz + 17 -0.894700 2 C py 16 0.763982 2 C px + 47 0.746928 10 C py 50 -0.635693 11 H s + 22 -0.626644 4 H s 46 -0.597296 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.681435D-01 + MO Center= -5.9D-01, 1.7D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.994237 2 C px 30 -0.812139 6 C s + 18 0.558962 2 C pz 46 -0.524321 10 C px + 19 0.494092 3 H s 38 0.489318 9 H s + 21 0.480582 4 H s 49 0.481575 11 H s + 17 -0.470573 2 C py 8 0.465748 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.909112D-01 + MO Center= 1.2D-01, -9.8D-02, 1.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.323941 10 C px 17 -1.052290 2 C py + 8 0.902361 1 C py 52 -0.777745 12 H s + 16 -0.767817 2 C px 24 0.753005 5 H s + 9 -0.727410 1 C pz 6 -0.701507 1 C s + 37 -0.694117 8 H s 7 -0.686173 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.042134D+00 + MO Center= -7.3D-01, 1.6D-01, -3.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.743337 3 H s 18 0.700389 2 C pz + 50 -0.618786 11 H s 19 -0.611851 3 H s + 39 0.584209 9 H s 22 -0.574292 4 H s + 21 0.542311 4 H s 49 0.542461 11 H s + 38 -0.537834 9 H s 33 -0.389999 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051196D+00 + MO Center= 8.9D-01, -5.3D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.468221 6 C py 35 1.300441 7 H s + 37 -1.282196 8 H s 31 0.942098 6 C px + 46 -0.769072 10 C px 28 -0.731092 6 C py + 33 -0.606494 6 C pz 8 -0.571995 1 C py + 22 0.558856 4 H s 24 -0.476304 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077766D+00 + MO Center= -9.2D-01, 4.1D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.027417 9 H s 20 0.971237 3 H s + 50 0.933948 11 H s 22 -0.891168 4 H s + 38 0.641971 9 H s 9 0.584646 1 C pz + 19 -0.578758 3 H s 49 -0.576722 11 H s + 48 -0.567215 10 C pz 21 0.536966 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086854D+00 + MO Center= -1.2D-01, -1.3D-01, 5.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.808781 5 H s 51 -0.748861 12 H s + 24 -0.643592 5 H s 52 0.570900 12 H s + 17 -0.527075 2 C py 32 -0.508460 6 C py + 16 -0.450312 2 C px 46 0.415811 10 C px + 31 -0.397121 6 C px 7 -0.387289 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.109102D+00 + MO Center= 3.3D-01, -1.7D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.946473 5 H s 52 0.943768 12 H s + 51 -0.784204 12 H s 23 -0.737352 5 H s + 31 0.655334 6 C px 37 -0.648725 8 H s + 35 -0.596695 7 H s 27 -0.406422 6 C px + 30 0.405530 6 C s 6 -0.357477 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.143419D+00 + MO Center= -6.5D-01, 3.2D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.845181 12 H s 47 0.789932 10 C py + 8 0.783158 1 C py 24 0.765486 5 H s + 46 0.642429 10 C px 6 -0.565213 1 C s + 45 0.541836 10 C s 50 -0.504526 11 H s + 38 0.498672 9 H s 49 0.498445 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.161837D+00 + MO Center= 2.3D-01, -2.4D-01, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.711301 2 C px 30 -1.638330 6 C s + 31 1.406661 6 C px 17 -1.343571 2 C py + 18 1.325005 2 C pz 35 -0.745129 7 H s + 15 0.727557 2 C s 37 -0.721668 8 H s + 45 0.708338 10 C s 32 -0.677012 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.423453D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.297214 6 C s 26 -1.251601 6 C s + 11 -0.932121 2 C s 15 0.874941 2 C s + 16 -0.802663 2 C px 37 -0.606523 8 H s + 35 -0.593602 7 H s 2 -0.537391 1 C s + 41 -0.539273 10 C s 45 0.517069 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515210D+00 + MO Center= 6.5D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.038620 2 C py 32 -2.217577 6 C py + 16 2.162074 2 C px 31 -1.442214 6 C px + 45 -1.402605 10 C s 18 -1.335709 2 C pz + 6 1.285452 1 C s 33 1.000606 6 C pz + 7 0.842257 1 C px 35 -0.772998 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.741675D+00 + MO Center= 4.4D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.681467 6 C s 6 -1.983796 1 C s + 45 -1.852351 10 C s 15 -1.736104 2 C s + 16 -1.719479 2 C px 26 -1.304899 6 C s + 41 0.965158 10 C s 2 0.940762 1 C s + 31 -0.898572 6 C px 18 -0.712189 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.913059D+00 + MO Center= 5.3D-02, -9.0D-02, 2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.958811 2 C s 45 -2.702749 10 C s + 6 -2.592096 1 C s 30 -2.228084 6 C s + 11 -1.630955 2 C s 41 0.963837 10 C s + 2 0.931006 1 C s 7 -0.606814 1 C px + 31 0.600004 6 C px 26 0.498277 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.035783D+00 + MO Center= -5.2D-01, 1.5D-01, -2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.053609 1 C s 45 -3.974486 10 C s + 17 2.197746 2 C py 16 1.605806 2 C px + 2 -1.505781 1 C s 41 1.479881 10 C s + 18 -0.955044 2 C pz 32 -0.882306 6 C py + 7 0.761541 1 C px 47 0.732115 10 C py + + + center of mass + -------------- + x = 0.16219095 y = -0.23609808 z = 0.09173928 + + moments of inertia (a.u.) + ------------------ + 215.966272136904 -22.920193148159 -23.870705993617 + -22.920193148159 252.844176526741 78.826816416196 + -23.870705993617 78.826816416196 342.736320789279 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159187 -2.094216 -2.094216 4.029245 + 1 0 1 0 0.060941 3.544899 3.544899 -7.028856 + 1 0 0 1 -0.102891 -1.166106 -1.166106 2.229321 + + 2 2 0 0 -19.143153 -71.377268 -71.377268 123.611384 + 2 1 1 0 0.285206 -7.059862 -7.059862 14.404929 + 2 1 0 1 0.162759 -7.223938 -7.223938 14.610635 + 2 0 2 0 -19.444485 -60.930634 -60.930634 102.416783 + 2 0 1 1 -0.745479 24.694549 24.694549 -50.134576 + 2 0 0 2 -20.437553 -32.110695 -32.110695 43.783838 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.261066 -1.565653 0.362171 -0.003611 -0.001188 0.000104 + 2 C 0.322780 -0.304960 0.212942 0.001287 0.000798 0.001921 + 3 H -2.940117 -2.013786 -1.554968 -0.000470 -0.000073 -0.002426 + 4 H -3.644840 -0.274699 1.224361 -0.000960 0.002011 0.000021 + 5 H -2.166266 -3.313740 1.466075 0.001597 -0.000847 0.000390 + 6 C 2.419924 -1.310717 1.195762 0.001832 -0.001078 0.001154 + 7 H 2.395229 -3.103937 2.204294 -0.000883 -0.002429 0.000617 + 8 H 4.231644 -0.358513 0.972471 0.001202 0.002747 -0.002217 + 9 H -0.190527 1.733733 -3.243939 0.000080 -0.003711 -0.000330 + 10 C 0.363655 2.147840 -1.284339 -0.001231 0.002302 -0.002690 + 11 H -0.987169 3.515048 -0.486161 -0.001389 0.001376 0.002250 + 12 H 2.259530 2.987974 -1.272031 0.002545 0.000092 0.001207 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 7 energy= -156.372771 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 92.1 + Time prior to 1st pass: 92.1 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3729714211 -2.75D+02 2.08D-04 9.71D-05 92.1 + d= 0,ls=0.0,diis 2 -156.3729847464 -1.33D-05 9.77D-05 1.86D-05 92.2 + d= 0,ls=0.0,diis 3 -156.3729859265 -1.18D-06 4.52D-05 9.43D-06 92.2 + d= 0,ls=0.0,diis 4 -156.3729870661 -1.14D-06 1.03D-05 5.19D-07 92.3 + d= 0,ls=0.0,diis 5 -156.3729871338 -6.77D-08 1.32D-06 6.82D-09 92.3 + + + Total DFT energy = -156.372987133803 + One electron energy = -444.152958241619 + Coulomb energy = 193.337289578590 + Exchange-Corr. energy = -24.577886300950 + Nuclear repulsion energy = 119.020567830176 + + Numeric. integr. density = 32.000003114313 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013043D+01 + MO Center= 1.7D-01, -1.6D-01, 1.0D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985497 2 C s 11 0.109909 2 C s + 15 -0.094475 2 C s 30 0.032971 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011419D+01 + MO Center= -9.5D-01, -4.9D-01, 3.9D-02, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.896875 1 C s 40 -0.410832 10 C s + 2 0.103255 1 C s 6 -0.088956 1 C s + 41 -0.048935 10 C s 45 0.046445 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011351D+01 + MO Center= -4.6D-02, 8.0D-01, -5.3D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.896369 10 C s 1 0.409742 1 C s + 41 0.101324 10 C s 45 -0.082228 10 C s + 2 0.044687 1 C s 6 -0.032045 1 C s + 10 0.026667 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010252D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985102 6 C s 26 0.106421 6 C s + 30 -0.080910 6 C s 15 0.025411 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.017565D-01 + MO Center= 1.2D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331259 2 C s 45 0.240629 10 C s + 6 0.238399 1 C s 30 0.200986 6 C s + 11 0.171378 2 C s 10 -0.161712 2 C s + 26 0.113820 6 C s 25 -0.103197 6 C s + 40 -0.099973 10 C s 1 -0.098730 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.891445D-01 + MO Center= -4.9D-01, 6.0D-02, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.478232 1 C s 45 -0.445892 10 C s + 1 -0.156583 1 C s 2 0.147983 1 C s + 40 0.145807 10 C s 41 -0.137514 10 C s + 13 -0.105417 2 C py 23 0.095886 5 H s + 51 -0.090471 12 H s 19 0.087982 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.780776D-01 + MO Center= 4.2D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416605 6 C s 45 -0.316995 10 C s + 6 -0.267683 1 C s 26 0.172374 6 C s + 25 -0.163500 6 C s 12 0.157925 2 C px + 40 0.103452 10 C s 41 -0.099305 10 C s + 34 0.094889 7 H s 36 0.093728 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.185466D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467388 2 C s 30 -0.283748 6 C s + 45 -0.187043 10 C s 6 -0.186026 1 C s + 27 -0.177895 6 C px 3 0.139712 1 C px + 11 0.139066 2 C s 43 -0.138770 10 C py + 10 -0.135045 2 C s 34 -0.126765 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.512279D-01 + MO Center= 4.7D-01, -3.0D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.220137 6 C py 3 -0.170734 1 C px + 13 0.153503 2 C py 34 -0.151029 7 H s + 32 0.142286 6 C py 36 0.140542 8 H s + 27 0.136044 6 C px 42 0.123026 10 C px + 12 0.121374 2 C px 35 -0.121937 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.423318D-01 + MO Center= 1.5D-01, -1.8D-01, 9.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198578 1 C py 42 -0.187804 10 C px + 27 0.185110 6 C px 12 -0.182775 2 C px + 23 -0.155069 5 H s 51 -0.149333 12 H s + 8 0.142346 1 C py 46 -0.138476 10 C px + 30 0.128483 6 C s 16 -0.122725 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.301010D-01 + MO Center= -5.6D-01, 2.2D-01, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.214872 10 C pz 5 0.206016 1 C pz + 48 0.158405 10 C pz 9 0.151546 1 C pz + 38 -0.143314 9 H s 49 0.137126 11 H s + 19 -0.135399 3 H s 21 0.134061 4 H s + 14 0.132505 2 C pz 39 -0.131780 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.847192D-01 + MO Center= -7.6D-01, 2.2D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.243258 1 C pz 44 -0.230592 10 C pz + 9 0.194569 1 C pz 48 -0.184359 10 C pz + 19 -0.166569 3 H s 38 0.163036 9 H s + 21 0.160952 4 H s 49 -0.155122 11 H s + 20 -0.151877 3 H s 22 0.146573 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.696795D-01 + MO Center= -2.1D-02, -2.1D-01, 9.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.227091 10 C px 4 0.198578 1 C py + 23 -0.180947 5 H s 46 0.177520 10 C px + 24 -0.170705 5 H s 51 0.162755 12 H s + 8 0.157609 1 C py 52 0.153524 12 H s + 28 -0.145356 6 C py 5 -0.138831 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.645530D-01 + MO Center= 1.1D-02, 9.0D-02, -8.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.232074 2 C px 42 -0.199703 10 C px + 27 -0.198402 6 C px 3 -0.197004 1 C px + 46 -0.169616 10 C px 7 -0.152470 1 C px + 16 0.145638 2 C px 50 0.120811 11 H s + 51 -0.120810 12 H s 52 -0.115018 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.327730D-01 + MO Center= 2.6D-01, -2.1D-01, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.231484 2 C py 43 -0.221808 10 C py + 3 -0.203580 1 C px 47 -0.173891 10 C py + 17 0.161023 2 C py 7 -0.157231 1 C px + 12 0.156589 2 C px 4 -0.152933 1 C py + 35 0.150941 7 H s 37 -0.149904 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.417364D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325155 6 C pz 29 0.299930 6 C pz + 18 0.267409 2 C pz 14 0.263275 2 C pz + 32 0.186859 6 C py 28 0.172975 6 C py + 13 0.155350 2 C py 17 0.154869 2 C py + 39 0.125463 9 H s 20 0.124762 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.560781D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.547342 6 C pz 18 0.523069 2 C pz + 14 0.319506 2 C pz 32 -0.317120 6 C py + 17 0.311867 2 C py 29 -0.293198 6 C pz + 20 0.275389 3 H s 39 0.270331 9 H s + 22 -0.246785 4 H s 50 -0.241789 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.182334D-01 + MO Center= -1.7D-01, 2.4D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.227078 1 C s 45 1.216680 10 C s + 52 -0.690152 12 H s 24 -0.675352 5 H s + 30 0.666569 6 C s 22 -0.626447 4 H s + 50 -0.619170 11 H s 20 -0.615711 3 H s + 39 -0.609718 9 H s 37 -0.541140 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.567023D-01 + MO Center= -1.5D-01, 1.6D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.808788 12 H s 46 0.804625 10 C px + 24 -0.716329 5 H s 50 0.685631 11 H s + 39 0.667352 9 H s 22 0.647888 4 H s + 20 0.618290 3 H s 37 -0.548776 8 H s + 8 -0.493764 1 C py 7 0.443523 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.651751D-01 + MO Center= 5.6D-01, -5.3D-01, 3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.016866 7 H s 37 -0.902022 8 H s + 32 0.667317 6 C py 24 0.604755 5 H s + 8 0.539868 1 C py 6 0.489656 1 C s + 45 -0.472110 10 C s 52 -0.458196 12 H s + 31 0.398522 6 C px 20 -0.383373 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.824739D-01 + MO Center= -6.4D-01, 1.5D-01, -2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.682152 1 C s 45 -1.613840 10 C s + 24 -0.827166 5 H s 20 -0.777044 3 H s + 39 0.774833 9 H s 22 -0.758599 4 H s + 50 0.757803 11 H s 52 0.750049 12 H s + 7 -0.293058 1 C px 47 -0.286198 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.930980D-01 + MO Center= 6.4D-01, -4.0D-01, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.545984 6 C s 35 -0.914697 7 H s + 37 -0.915879 8 H s 45 -0.758686 10 C s + 52 0.644101 12 H s 24 0.628856 5 H s + 6 -0.622497 1 C s 39 0.618886 9 H s + 20 0.497514 3 H s 8 0.428639 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.963603D-01 + MO Center= -3.9D-01, 4.4D-02, -2.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.962776 6 C s 22 0.859818 4 H s + 9 -0.814139 1 C pz 20 -0.816848 3 H s + 50 0.809379 11 H s 39 -0.699131 9 H s + 48 -0.699108 10 C pz 35 -0.591113 7 H s + 37 -0.519827 8 H s 45 -0.447147 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.041822D-01 + MO Center= -8.9D-01, 4.0D-01, -5.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.018569 9 H s 50 1.018030 11 H s + 20 0.975254 3 H s 22 -0.953527 4 H s + 48 -0.812456 10 C pz 9 0.772797 1 C pz + 47 -0.507026 10 C py 8 0.457352 1 C py + 44 -0.208593 10 C pz 5 0.201308 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.346201D-01 + MO Center= 2.4D-01, -1.4D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.065022 12 H s 24 1.041884 5 H s + 46 0.868634 10 C px 37 0.741541 8 H s + 35 -0.723635 7 H s 8 0.611196 1 C py + 22 -0.526445 4 H s 7 -0.504041 1 C px + 50 0.492492 11 H s 20 -0.475866 3 H s + + Vector 26 Occ=0.000000D+00 E= 2.464751D-01 + MO Center= -2.5D-01, 3.8D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.792754 2 C s 6 -1.100136 1 C s + 45 -1.058790 10 C s 7 -0.922131 1 C px + 47 0.921227 10 C py 30 -0.683196 6 C s + 16 -0.600659 2 C px 8 -0.569747 1 C py + 48 -0.482080 10 C pz 18 -0.313630 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.420955D-01 + MO Center= 2.8D-01, -2.0D-01, 1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.769086 2 C py 7 1.265928 1 C px + 16 1.248099 2 C px 32 -1.151575 6 C py + 37 1.119953 8 H s 35 -1.100077 7 H s + 45 -1.105041 10 C s 6 1.088942 1 C s + 47 1.087909 10 C py 18 -0.785882 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.341470D-01 + MO Center= 1.1D+00, -5.9D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.847420 6 C s 16 -2.522249 2 C px + 31 -2.362408 6 C px 15 -2.330587 2 C s + 18 -1.222789 2 C pz 17 1.190650 2 C py + 32 1.136765 6 C py 33 -1.126426 6 C pz + 8 -0.824974 1 C py 46 0.798660 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.497304D-01 + MO Center= -3.7D-01, 8.2D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.628631 10 C px 8 0.583395 1 C py + 42 0.472032 10 C px 4 -0.451907 1 C py + 9 -0.367987 1 C pz 23 0.364263 5 H s + 51 0.355025 12 H s 27 -0.302898 6 C px + 5 0.272539 1 C pz 47 -0.271727 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.940326D-01 + MO Center= -1.9D-01, -2.8D-01, 6.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992031 1 C px 3 -0.629750 1 C px + 32 -0.611326 6 C py 47 0.545929 10 C py + 16 0.435015 2 C px 31 -0.424254 6 C px + 46 -0.426143 10 C px 48 -0.420932 10 C pz + 43 -0.364744 10 C py 17 0.334143 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.027240D-01 + MO Center= 3.4D-01, -2.4D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.580760 6 C pz 47 0.555912 10 C py + 9 0.539560 1 C pz 33 0.498294 6 C pz + 14 -0.439861 2 C pz 48 0.324932 10 C pz + 43 -0.317148 10 C py 13 -0.286143 2 C py + 7 -0.272804 1 C px 5 -0.270149 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.085824D-01 + MO Center= 4.0D-02, 1.8D-01, -9.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.814500 2 C px 47 -0.806010 10 C py + 15 -0.709136 2 C s 48 0.633610 10 C pz + 7 0.625419 1 C px 8 0.607302 1 C py + 43 0.534060 10 C py 30 -0.479475 6 C s + 18 0.472364 2 C pz 3 -0.468164 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.687755D-01 + MO Center= -3.6D-01, 8.1D-02, -1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.888961 10 C pz 9 0.871447 1 C pz + 8 0.546026 1 C py 47 -0.530260 10 C py + 44 0.525866 10 C pz 5 -0.512250 1 C pz + 19 0.329352 3 H s 38 -0.323627 9 H s + 4 -0.318660 1 C py 21 -0.319874 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.132064D-01 + MO Center= 7.2D-01, -3.9D-01, 3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.825269 6 C pz 29 -0.715843 6 C pz + 32 0.498787 6 C py 18 -0.451153 2 C pz + 28 -0.434633 6 C py 14 0.408224 2 C pz + 17 -0.341339 2 C py 13 0.260133 2 C py + 38 -0.254685 9 H s 49 0.248325 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.398506D-01 + MO Center= 6.2D-02, -1.3D-01, 4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.992878 2 C py 47 0.764682 10 C py + 16 0.669012 2 C px 13 -0.635468 2 C py + 7 0.622353 1 C px 8 0.503708 1 C py + 48 -0.462726 10 C pz 18 -0.417490 2 C pz + 23 0.388742 5 H s 51 -0.382351 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.472285D-01 + MO Center= 1.2D+00, -6.5D-01, 6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.672394 8 H s 31 0.618956 6 C px + 34 -0.572345 7 H s 30 0.531903 6 C s + 7 0.500802 1 C px 12 -0.478682 2 C px + 27 -0.476583 6 C px 46 0.359235 10 C px + 33 0.298793 6 C pz 32 -0.246466 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.983185D-01 + MO Center= -8.9D-02, -3.7D-02, -1.1D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.668303 2 C px 30 -1.393589 6 C s + 18 1.114329 2 C pz 46 -1.069761 10 C px + 9 -0.795297 1 C pz 45 0.775346 10 C s + 6 0.768334 1 C s 17 -0.699002 2 C py + 8 0.692780 1 C py 24 0.576273 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.287765D-01 + MO Center= -1.4D-01, -2.1D-02, -7.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.165082 10 C pz 9 1.103765 1 C pz + 18 -1.055120 2 C pz 8 0.897142 1 C py + 17 -0.845509 2 C py 47 0.751718 10 C py + 16 0.611006 2 C px 50 -0.610652 11 H s + 22 -0.602635 4 H s 14 0.515119 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.687527D-01 + MO Center= -5.9D-01, 1.8D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.993549 2 C px 30 -0.804789 6 C s + 18 0.537188 2 C pz 46 -0.527986 10 C px + 19 0.491712 3 H s 38 0.489234 9 H s + 21 0.482673 4 H s 49 0.484976 11 H s + 17 -0.467335 2 C py 8 0.461426 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.914466D-01 + MO Center= 1.1D-01, -1.1D-01, 2.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.321635 10 C px 17 -1.055728 2 C py + 8 0.916289 1 C py 52 -0.771525 12 H s + 24 0.758041 5 H s 16 -0.753047 2 C px + 9 -0.718533 1 C pz 6 -0.699166 1 C s + 7 -0.691157 1 C px 35 0.690987 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042763D+00 + MO Center= -7.4D-01, 1.9D-01, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.720719 3 H s 18 0.692424 2 C pz + 50 -0.629382 11 H s 19 -0.601941 3 H s + 22 -0.600867 4 H s 39 0.596792 9 H s + 21 0.552629 4 H s 49 0.551168 11 H s + 38 -0.544580 9 H s 14 -0.385116 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051499D+00 + MO Center= 9.2D-01, -5.4D-01, 4.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.469146 6 C py 35 1.308003 7 H s + 37 -1.296328 8 H s 31 0.966021 6 C px + 46 -0.768285 10 C px 28 -0.731616 6 C py + 33 -0.618393 6 C pz 8 -0.564906 1 C py + 22 0.508745 4 H s 27 -0.486270 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.077541D+00 + MO Center= -9.5D-01, 4.2D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.006545 9 H s 20 0.967536 3 H s + 50 0.946816 11 H s 22 -0.914313 4 H s + 38 0.624298 9 H s 9 0.588365 1 C pz + 49 -0.583403 11 H s 19 -0.579443 3 H s + 48 -0.574985 10 C pz 21 0.553619 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086378D+00 + MO Center= -9.6D-02, -9.6D-02, 1.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.793574 5 H s 51 -0.759452 12 H s + 24 -0.624171 5 H s 52 0.583538 12 H s + 17 -0.528582 2 C py 32 -0.514000 6 C py + 16 -0.429474 2 C px 46 0.413658 10 C px + 31 -0.387729 6 C px 7 -0.376052 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.109127D+00 + MO Center= 3.1D-01, -2.0D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.949189 5 H s 52 0.944609 12 H s + 51 -0.776167 12 H s 23 -0.750042 5 H s + 31 0.653673 6 C px 37 -0.642394 8 H s + 35 -0.600755 7 H s 27 -0.405862 6 C px + 30 0.403341 6 C s 6 -0.340962 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.143121D+00 + MO Center= -6.6D-01, 3.0D-01, -3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.838016 12 H s 8 0.791385 1 C py + 24 0.782455 5 H s 47 0.768358 10 C py + 46 0.635894 10 C px 6 -0.557382 1 C s + 45 0.543114 10 C s 38 0.493248 9 H s + 49 0.492176 11 H s 50 -0.490262 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.162885D+00 + MO Center= 2.5D-01, -2.4D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.715872 2 C px 30 -1.640265 6 C s + 31 1.403785 6 C px 18 1.341122 2 C pz + 17 -1.330762 2 C py 35 -0.743803 7 H s + 15 0.728420 2 C s 37 -0.727214 8 H s + 45 0.695798 10 C s 32 -0.674182 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.423202D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.292941 6 C s 26 -1.250925 6 C s + 11 -0.931841 2 C s 15 0.880484 2 C s + 16 -0.795492 2 C px 37 -0.606356 8 H s + 35 -0.596926 7 H s 2 -0.538176 1 C s + 41 -0.539396 10 C s 45 0.515215 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515738D+00 + MO Center= 6.5D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.052965 2 C py 32 -2.202596 6 C py + 16 2.159828 2 C px 31 -1.462214 6 C px + 45 -1.388122 10 C s 18 -1.346446 2 C pz + 6 1.307412 1 C s 33 0.990485 6 C pz + 7 0.849497 1 C px 35 -0.761221 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.741817D+00 + MO Center= 4.4D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.697264 6 C s 6 -1.955544 1 C s + 45 -1.864720 10 C s 15 -1.757707 2 C s + 16 -1.693721 2 C px 26 -1.307912 6 C s + 41 0.958192 10 C s 2 0.940138 1 C s + 31 -0.920803 6 C px 18 -0.745408 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.913236D+00 + MO Center= 4.6D-02, -9.5D-02, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.948151 2 C s 45 -2.691997 10 C s + 6 -2.624806 1 C s 30 -2.210927 6 C s + 11 -1.627397 2 C s 41 0.961183 10 C s + 2 0.942644 1 C s 7 -0.610064 1 C px + 31 0.594704 6 C px 24 0.491649 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.034732D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.048478 1 C s 45 -3.999348 10 C s + 17 2.215108 2 C py 16 1.598994 2 C px + 2 -1.499804 1 C s 41 1.483995 10 C s + 18 -0.969256 2 C pz 32 -0.880517 6 C py + 7 0.759920 1 C px 47 0.732965 10 C py + + + center of mass + -------------- + x = 0.16328749 y = -0.23696718 z = 0.08742443 + + moments of inertia (a.u.) + ------------------ + 216.620730992886 -23.108049921605 -24.028302056511 + -23.108049921605 252.570194676146 79.163778830334 + -24.028302056511 79.163778830334 342.342554978700 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160231 -2.108432 -2.108432 4.056633 + 1 0 1 0 0.066217 3.554517 3.554517 -7.042817 + 1 0 0 1 -0.095438 -1.112483 -1.112483 2.129527 + + 2 2 0 0 -19.140291 -71.180033 -71.180033 123.219775 + 2 1 1 0 0.294279 -7.113965 -7.113965 14.522208 + 2 1 0 1 0.179822 -7.272682 -7.272682 14.725187 + 2 0 2 0 -19.446695 -61.023865 -61.023865 102.601035 + 2 0 1 1 -0.763226 24.796578 24.796578 -50.356382 + 2 0 0 2 -20.412227 -32.228324 -32.228324 44.044420 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.255180 -1.569912 0.359772 -0.003096 -0.001076 0.000141 + 2 C 0.325859 -0.309766 0.195775 0.001126 0.000478 0.001373 + 3 H -2.956839 -2.003868 -1.550381 -0.000315 -0.000000 -0.001841 + 4 H -3.627787 -0.286856 1.248794 -0.000657 0.001563 0.000076 + 5 H -2.154504 -3.325091 1.450812 0.001258 -0.000652 0.000308 + 6 C 2.416414 -1.308886 1.198103 0.001465 -0.000845 0.000958 + 7 H 2.382559 -3.094493 2.218177 -0.000722 -0.002017 0.000601 + 8 H 4.232333 -0.362928 0.995612 0.001061 0.002171 -0.001634 + 9 H -0.226155 1.770131 -3.246444 -0.000036 -0.002697 -0.000393 + 10 C 0.363890 2.149253 -1.290854 -0.001042 0.002147 -0.002384 + 11 H -0.962873 3.519892 -0.461907 -0.001087 0.000974 0.001822 + 12 H 2.264001 2.976260 -1.301914 0.002045 -0.000045 0.000973 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 8 energy= -156.372987 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 92.6 + Time prior to 1st pass: 92.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3731581368 -2.75D+02 1.29D-04 3.51D-05 92.6 + d= 0,ls=0.0,diis 2 -156.3731633903 -5.25D-06 6.28D-05 7.78D-06 92.6 + d= 0,ls=0.0,diis 3 -156.3731638721 -4.82D-07 3.16D-05 4.03D-06 92.7 + d= 0,ls=0.0,diis 4 -156.3731643517 -4.80D-07 8.09D-06 3.71D-07 92.7 + + + Total DFT energy = -156.373164351735 + One electron energy = -444.256902388553 + Coulomb energy = 193.391080497627 + Exchange-Corr. energy = -24.581713784043 + Nuclear repulsion energy = 119.074371323235 + + Numeric. integr. density = 31.999996974732 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013037D+01 + MO Center= 1.7D-01, -1.7D-01, 9.5D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985510 2 C s 11 0.109913 2 C s + 15 -0.094555 2 C s 30 0.033021 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011374D+01 + MO Center= -7.1D-01, -1.6D-01, -1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.799094 1 C s 40 -0.578644 10 C s + 2 0.092473 1 C s 6 -0.080962 1 C s + 41 -0.067828 10 C s 45 0.061627 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011321D+01 + MO Center= -2.8D-01, 4.6D-01, -3.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.798394 10 C s 1 0.577683 1 C s + 41 0.089771 10 C s 45 -0.071656 10 C s + 2 0.064091 1 C s 6 -0.048923 1 C s + 10 0.027882 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010224D+01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985098 6 C s 26 0.106421 6 C s + 30 -0.080884 6 C s 15 0.025297 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.019871D-01 + MO Center= 1.2D-01, -1.4D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331991 2 C s 6 0.239107 1 C s + 45 0.239974 10 C s 30 0.200388 6 C s + 11 0.171514 2 C s 10 -0.161811 2 C s + 26 0.113896 6 C s 25 -0.103227 6 C s + 40 -0.099678 10 C s 1 -0.099139 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.895797D-01 + MO Center= -4.7D-01, 9.3D-02, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.470372 1 C s 45 -0.453821 10 C s + 1 -0.154083 1 C s 40 0.148577 10 C s + 2 0.145634 1 C s 41 -0.140285 10 C s + 13 -0.107592 2 C py 23 0.094647 5 H s + 51 -0.091899 12 H s 19 0.086407 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.781673D-01 + MO Center= 4.0D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416783 6 C s 45 -0.305554 10 C s + 6 -0.280020 1 C s 26 0.172530 6 C s + 25 -0.163645 6 C s 12 0.159555 2 C px + 40 0.099820 10 C s 41 -0.095929 10 C s + 34 0.094837 7 H s 36 0.094283 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.194087D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465999 2 C s 30 -0.283717 6 C s + 6 -0.185902 1 C s 45 -0.186217 10 C s + 27 -0.177216 6 C px 3 0.139239 1 C px + 11 0.139028 2 C s 43 -0.139334 10 C py + 10 -0.134886 2 C s 34 -0.126718 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513705D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.216445 6 C py 3 -0.171870 1 C px + 13 0.157534 2 C py 34 -0.147639 7 H s + 27 0.141956 6 C px 36 0.142302 8 H s + 32 0.139985 6 C py 35 -0.119403 7 H s + 42 0.118762 10 C px 12 0.117138 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.426671D-01 + MO Center= 1.6D-01, -1.8D-01, 9.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197234 1 C py 42 -0.191244 10 C px + 12 -0.187936 2 C px 27 0.182320 6 C px + 23 -0.153268 5 H s 51 -0.150085 12 H s + 8 0.141290 1 C py 46 -0.140807 10 C px + 30 0.126647 6 C s 16 -0.125418 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.298483D-01 + MO Center= -5.7D-01, 2.0D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.213873 10 C pz 5 0.209514 1 C pz + 48 0.157758 10 C pz 9 0.154274 1 C pz + 38 -0.140383 9 H s 49 0.137242 11 H s + 19 -0.136211 3 H s 21 0.135740 4 H s + 14 0.133575 2 C pz 39 -0.129307 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.846068D-01 + MO Center= -7.5D-01, 2.5D-01, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.239942 1 C pz 44 -0.233903 10 C pz + 9 0.191955 1 C pz 48 -0.187060 10 C pz + 19 -0.163646 3 H s 38 0.162761 9 H s + 21 0.161761 4 H s 49 -0.157940 11 H s + 20 -0.148869 3 H s 22 0.147184 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.694714D-01 + MO Center= 1.6D-02, -1.6D-01, 5.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.235666 10 C px 4 0.196903 1 C py + 46 0.184838 10 C px 23 -0.177837 5 H s + 24 -0.167922 5 H s 51 0.168594 12 H s + 52 0.159207 12 H s 8 0.155799 1 C py + 28 -0.150381 6 C py 5 -0.136199 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.646307D-01 + MO Center= -3.5D-02, 2.5D-02, -6.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230038 2 C px 3 -0.200579 1 C px + 27 -0.201465 6 C px 42 -0.189223 10 C px + 46 -0.161314 10 C px 7 -0.155363 1 C px + 16 0.144457 2 C px 50 0.115644 11 H s + 14 0.112496 2 C pz 51 -0.112901 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.334104D-01 + MO Center= 2.7D-01, -2.1D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.229411 2 C py 43 -0.221879 10 C py + 3 -0.204861 1 C px 47 -0.173875 10 C py + 17 0.159247 2 C py 7 -0.157702 1 C px + 12 0.157824 2 C px 35 0.151839 7 H s + 4 -0.151018 1 C py 37 -0.151470 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.417385D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.322927 6 C pz 29 0.298025 6 C pz + 18 0.265674 2 C pz 14 0.262762 2 C pz + 32 0.188852 6 C py 28 0.174585 6 C py + 13 0.155943 2 C py 17 0.156270 2 C py + 20 0.124700 3 H s 39 0.125083 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.563689D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.545084 6 C pz 18 0.523337 2 C pz + 14 0.318669 2 C pz 32 -0.319824 6 C py + 17 0.311910 2 C py 29 -0.292350 6 C pz + 20 0.266493 3 H s 39 0.265022 9 H s + 22 -0.253702 4 H s 50 -0.250263 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.189768D-01 + MO Center= -1.8D-01, 1.5D-02, -9.8D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.230512 1 C s 45 1.225509 10 C s + 52 -0.692963 12 H s 24 -0.684420 5 H s + 30 0.665536 6 C s 22 -0.622685 4 H s + 20 -0.618307 3 H s 50 -0.619646 11 H s + 39 -0.614215 9 H s 37 -0.534714 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.573050D-01 + MO Center= -2.0D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.796380 10 C px 52 0.795789 12 H s + 24 0.744325 5 H s 50 -0.674614 11 H s + 39 -0.668856 9 H s 22 -0.653628 4 H s + 20 -0.635899 3 H s 8 0.514639 1 C py + 37 0.509342 8 H s 7 -0.443735 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.653786D-01 + MO Center= 5.9D-01, -4.7D-01, 3.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.991532 7 H s 37 -0.926462 8 H s + 32 0.655627 6 C py 24 0.565864 5 H s + 8 0.519497 1 C py 6 0.510272 1 C s + 45 -0.500500 10 C s 52 -0.482905 12 H s + 31 0.420145 6 C px 46 0.404180 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.826502D-01 + MO Center= -6.1D-01, 1.7D-01, -2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.663271 1 C s 45 -1.626101 10 C s + 24 -0.819300 5 H s 52 0.778416 12 H s + 20 -0.766406 3 H s 39 0.768228 9 H s + 22 -0.761904 4 H s 50 0.756274 11 H s + 7 -0.303252 1 C px 47 -0.299084 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.939708D-01 + MO Center= 1.0D+00, -5.7D-01, 4.0D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.758170 6 C s 35 -1.040021 7 H s + 37 -1.033348 8 H s 45 -0.819535 10 C s + 6 -0.742489 1 C s 52 0.710134 12 H s + 24 0.701351 5 H s 39 0.390273 9 H s + 16 -0.327229 2 C px 18 -0.316999 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.966081D-01 + MO Center= -7.3D-01, 2.3D-01, -2.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.935381 4 H s 20 -0.901915 3 H s + 50 0.903901 11 H s 9 -0.849912 1 C pz + 39 -0.850161 9 H s 48 -0.790588 10 C pz + 30 0.520972 6 C s 47 -0.469290 10 C py + 8 -0.437880 1 C py 18 0.404738 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.039607D-01 + MO Center= -9.1D-01, 3.8D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.006660 9 H s 50 1.008135 11 H s + 20 0.983383 3 H s 22 -0.970249 4 H s + 48 -0.805555 10 C pz 9 0.784312 1 C pz + 47 -0.494946 10 C py 8 0.466842 1 C py + 44 -0.207660 10 C pz 5 0.203957 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.349411D-01 + MO Center= 2.4D-01, -1.7D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.060268 12 H s 24 1.047666 5 H s + 46 0.872721 10 C px 37 0.744575 8 H s + 35 -0.732043 7 H s 8 0.594500 1 C py + 7 -0.530464 1 C px 22 -0.511661 4 H s + 39 0.486734 9 H s 50 0.488490 11 H s + + Vector 26 Occ=0.000000D+00 E= 2.470191D-01 + MO Center= -2.4D-01, 1.4D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.808665 2 C s 6 -1.090902 1 C s + 45 -1.066605 10 C s 47 0.927725 10 C py + 7 -0.904024 1 C px 30 -0.688828 6 C s + 8 -0.590807 1 C py 16 -0.593631 2 C px + 48 -0.501648 10 C pz 18 -0.303160 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.430314D-01 + MO Center= 2.7D-01, -2.0D-01, 1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.785254 2 C py 7 1.280490 1 C px + 16 1.252390 2 C px 32 -1.145685 6 C py + 37 1.113140 8 H s 45 -1.108715 10 C s + 6 1.102360 1 C s 35 -1.102697 7 H s + 47 1.094105 10 C py 18 -0.792134 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.351666D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.845578 6 C s 16 -2.520308 2 C px + 31 -2.363919 6 C px 15 -2.335245 2 C s + 18 -1.243199 2 C pz 17 1.192685 2 C py + 33 -1.157535 6 C pz 32 1.130765 6 C py + 8 -0.826250 1 C py 46 0.802320 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490359D-01 + MO Center= -3.8D-01, 8.8D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.633378 10 C px 8 0.584834 1 C py + 42 0.473309 10 C px 4 -0.454368 1 C py + 9 -0.363892 1 C pz 23 0.362791 5 H s + 51 0.357784 12 H s 27 -0.295284 6 C px + 5 0.270962 1 C pz 47 -0.265139 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.935725D-01 + MO Center= -9.6D-02, -1.7D-01, 2.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.934748 1 C px 47 0.615344 10 C py + 32 -0.610692 6 C py 3 -0.589207 1 C px + 48 -0.446593 10 C pz 31 -0.425810 6 C px + 43 -0.407938 10 C py 46 -0.404082 10 C px + 17 0.370300 2 C py 16 0.352805 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.025123D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.557216 6 C pz 9 0.520717 1 C pz + 33 0.489354 6 C pz 14 -0.465634 2 C pz + 48 0.436956 10 C pz 47 0.399872 10 C py + 13 -0.289409 2 C py 28 -0.286402 6 C py + 32 0.277334 6 C py 5 -0.269480 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.088475D-01 + MO Center= -5.6D-02, 8.8D-02, -8.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.874125 2 C px 47 -0.847280 10 C py + 15 -0.729120 2 C s 7 0.724657 1 C px + 8 0.590168 1 C py 43 0.550761 10 C py + 48 0.547433 10 C pz 3 -0.535036 1 C px + 30 -0.507635 6 C s 18 0.468626 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.685233D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.886254 10 C pz 9 0.878621 1 C pz + 8 0.535777 1 C py 47 -0.527606 10 C py + 44 0.520357 10 C pz 5 -0.514436 1 C pz + 19 0.324579 3 H s 21 -0.321129 4 H s + 38 -0.322496 9 H s 4 -0.312366 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.130596D-01 + MO Center= 7.2D-01, -4.1D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830470 6 C pz 29 -0.721281 6 C pz + 32 0.497752 6 C py 18 -0.477846 2 C pz + 28 -0.433004 6 C py 14 0.414354 2 C pz + 17 -0.317381 2 C py 13 0.254558 2 C py + 38 -0.248952 9 H s 49 0.245938 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.408081D-01 + MO Center= -1.0D-03, -9.2D-02, 8.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.019013 2 C py 47 0.783227 10 C py + 16 0.691476 2 C px 7 0.682412 1 C px + 13 -0.626155 2 C py 8 0.507399 1 C py + 48 -0.455962 10 C pz 18 -0.440622 2 C pz + 23 0.395467 5 H s 51 -0.391353 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.476131D-01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.668535 8 H s 31 0.642679 6 C px + 34 -0.609774 7 H s 30 0.532140 6 C s + 27 -0.476989 6 C px 12 -0.441987 2 C px + 7 0.435713 1 C px 46 0.333986 10 C px + 33 0.312867 6 C pz 32 -0.278997 6 C py + + Vector 37 Occ=0.000000D+00 E= 8.998402D-01 + MO Center= -9.7D-02, -3.3D-02, -3.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.741436 2 C px 30 -1.434965 6 C s + 46 -1.127693 10 C px 18 1.008337 2 C pz + 6 0.784929 1 C s 45 0.784691 10 C s + 17 -0.777115 2 C py 8 0.771344 1 C py + 9 -0.712241 1 C pz 24 0.592131 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.292047D-01 + MO Center= -1.4D-01, -2.1D-02, -7.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.207847 10 C pz 9 1.179222 1 C pz + 18 -1.155844 2 C pz 8 0.818765 1 C py + 17 -0.788746 2 C py 47 0.751075 10 C py + 50 -0.582092 11 H s 22 -0.576562 4 H s + 14 0.542338 2 C pz 20 0.515219 3 H s + + Vector 39 Occ=0.000000D+00 E= 9.699169D-01 + MO Center= -5.8D-01, 1.9D-01, -3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.985797 2 C px 30 -0.792378 6 C s + 46 -0.524216 10 C px 18 0.514424 2 C pz + 19 0.489980 3 H s 38 0.489548 9 H s + 21 0.485598 4 H s 49 0.487862 11 H s + 17 -0.465819 2 C py 8 0.458466 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.924600D-01 + MO Center= 1.1D-01, -1.2D-01, 4.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.321494 10 C px 17 -1.057097 2 C py + 8 0.927884 1 C py 52 -0.768871 12 H s + 24 0.764008 5 H s 16 -0.741649 2 C px + 9 -0.709982 1 C pz 6 -0.699739 1 C s + 7 -0.694004 1 C px 35 0.694191 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.043439D+00 + MO Center= -7.4D-01, 2.3D-01, -3.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.691051 3 H s 18 0.682282 2 C pz + 50 -0.642511 11 H s 22 -0.621702 4 H s + 39 0.614940 9 H s 19 -0.586230 3 H s + 21 0.559916 4 H s 49 0.559564 11 H s + 38 -0.553872 9 H s 14 -0.383033 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052077D+00 + MO Center= 9.4D-01, -5.4D-01, 4.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.463325 6 C py 35 1.312337 7 H s + 37 -1.306065 8 H s 31 0.985974 6 C px + 46 -0.767098 10 C px 28 -0.728808 6 C py + 33 -0.625648 6 C pz 8 -0.554890 1 C py + 27 -0.494764 6 C px 24 -0.488136 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077271D+00 + MO Center= -9.8D-01, 4.1D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.983167 9 H s 20 0.964701 3 H s + 50 0.955363 11 H s 22 -0.937358 4 H s + 38 0.605069 9 H s 9 0.591364 1 C pz + 49 -0.585492 11 H s 19 -0.581613 3 H s + 48 -0.580852 10 C pz 21 0.570169 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.085847D+00 + MO Center= -8.2D-02, -6.4D-02, -1.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.777046 5 H s 51 -0.765135 12 H s + 24 -0.599572 5 H s 52 0.585348 12 H s + 32 -0.532655 6 C py 17 -0.525775 2 C py + 46 0.420037 10 C px 16 -0.401680 2 C px + 31 -0.386042 6 C px 7 -0.365416 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.109421D+00 + MO Center= 3.0D-01, -2.2D-01, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.949280 5 H s 52 0.942945 12 H s + 51 -0.768285 12 H s 23 -0.760213 5 H s + 31 0.650791 6 C px 37 -0.634183 8 H s + 35 -0.609356 7 H s 27 -0.405327 6 C px + 30 0.402795 6 C s 6 -0.324436 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.142979D+00 + MO Center= -6.7D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.831878 12 H s 8 0.798198 1 C py + 24 0.801324 5 H s 47 0.747474 10 C py + 46 0.626129 10 C px 6 -0.548572 1 C s + 45 0.542430 10 C s 38 0.485482 9 H s + 49 0.485912 11 H s 19 -0.480051 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.164600D+00 + MO Center= 2.6D-01, -2.3D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.721876 2 C px 30 -1.643589 6 C s + 31 1.397586 6 C px 18 1.356321 2 C pz + 17 -1.314414 2 C py 35 -0.738829 7 H s + 15 0.726941 2 C s 37 -0.730391 8 H s + 33 0.681518 6 C pz 45 0.681966 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423075D+00 + MO Center= 4.8D-01, -3.1D-01, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.287090 6 C s 26 -1.250293 6 C s + 11 -0.930954 2 C s 15 0.889181 2 C s + 16 -0.784781 2 C px 37 -0.607105 8 H s + 35 -0.601684 7 H s 2 -0.539626 1 C s + 41 -0.540064 10 C s 45 0.514355 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515873D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.074850 2 C py 32 -2.184854 6 C py + 16 2.159588 2 C px 31 -1.483815 6 C px + 45 -1.378013 10 C s 18 -1.358205 2 C pz + 6 1.338701 1 C s 33 0.975520 6 C pz + 7 0.857488 1 C px 35 -0.746843 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742401D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.718810 6 C s 6 -1.921773 1 C s + 45 -1.876876 10 C s 15 -1.788551 2 C s + 16 -1.665504 2 C px 26 -1.311415 6 C s + 31 -0.947791 6 C px 41 0.949118 10 C s + 2 0.938820 1 C s 18 -0.782946 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.913143D+00 + MO Center= 3.8D-02, -9.7D-02, 1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.934798 2 C s 45 -2.689637 10 C s + 6 -2.658367 1 C s 30 -2.186515 6 C s + 11 -1.623175 2 C s 41 0.961140 10 C s + 2 0.953322 1 C s 7 -0.612111 1 C px + 31 0.584791 6 C px 24 0.494566 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.032960D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.048539 1 C s 45 -4.022954 10 C s + 17 2.232956 2 C py 16 1.587840 2 C px + 2 -1.494727 1 C s 41 1.486886 10 C s + 18 -0.982908 2 C pz 32 -0.873293 6 C py + 7 0.757000 1 C px 47 0.730176 10 C py + + + center of mass + -------------- + x = 0.16408596 y = -0.23777639 z = 0.08401581 + + moments of inertia (a.u.) + ------------------ + 217.306455833382 -23.351724816550 -24.231429156975 + -23.351724816550 252.016640357937 79.476469771343 + -24.231429156975 79.476469771343 341.729752997237 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161097 -2.118070 -2.118070 4.075043 + 1 0 1 0 0.071799 3.563703 3.563703 -7.055606 + 1 0 0 1 -0.088360 -1.072916 -1.072916 2.057472 + + 2 2 0 0 -19.134097 -70.903303 -70.903303 122.672510 + 2 1 1 0 0.304684 -7.186377 -7.186377 14.677438 + 2 1 0 1 0.197197 -7.338596 -7.338596 14.874389 + 2 0 2 0 -19.440810 -61.136580 -61.136580 102.832351 + 2 0 1 1 -0.785697 24.899780 24.899780 -50.585258 + 2 0 0 2 -20.384534 -32.344242 -32.344242 44.303949 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.247364 -1.575149 0.357211 -0.002046 -0.000757 0.000134 + 2 C 0.327918 -0.313768 0.179375 0.000668 0.000178 0.000729 + 3 H -2.971391 -1.995940 -1.544740 -0.000096 0.000068 -0.001005 + 4 H -3.611176 -0.303750 1.272716 -0.000298 0.000888 0.000068 + 5 H -2.142108 -3.337438 1.434675 0.000743 -0.000350 0.000168 + 6 C 2.410896 -1.306260 1.201851 0.000883 -0.000519 0.000614 + 7 H 2.368566 -3.083639 2.232608 -0.000375 -0.001302 0.000453 + 8 H 4.231471 -0.369284 1.024142 0.000703 0.001251 -0.000878 + 9 H -0.256909 1.809390 -3.247691 -0.000039 -0.001413 -0.000316 + 10 C 0.363935 2.150410 -1.295542 -0.000678 0.001522 -0.001598 + 11 H -0.940602 3.524513 -0.442211 -0.000601 0.000527 0.001067 + 12 H 2.264878 2.969139 -1.329393 0.001137 -0.000092 0.000565 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 9 energy= -156.373164 + string: sum0,sum0_old= 1.2503068873466971E-003 1.5522637658700457E-003 1 T 1.0000000000000000 6 + string: gmax,grms,xrms,xmax= 1.5577982567070311E-002 1.8636187075349280E-003 8.9904730600185966E-003 0.17980284380123573 +@zts 6 0.008990 0.179803 -156.3659875 -156.3725521 -156.3732425 -156.3659875 -156.3715337 92.9 + string: Path Energy # 6 + string: 1 -156.36598746779262 + string: 2 -156.36911752654089 + string: 3 -156.37112265552261 + string: 4 -156.37205590386378 + string: 5 -156.37233606856583 + string: 6 -156.37255212870684 + string: 7 -156.37277127199059 + string: 8 -156.37298713380332 + string: 9 -156.37316435173460 + string: 10 -156.37324254913509 + string: iteration # 7 + string: Fixed Point step + string: = 2.2297873447137728E-004 + string: = 1.9497813794516754E-003 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 93.0 + Time prior to 1st pass: 93.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3692887119 -2.76D+02 8.51D-05 1.65D-05 93.1 + d= 0,ls=0.0,diis 2 -156.3692906746 -1.96D-06 4.70D-05 3.10D-06 93.1 + d= 0,ls=0.0,diis 3 -156.3692907490 -7.44D-08 2.65D-05 2.49D-06 93.1 + d= 0,ls=0.0,diis 4 -156.3692910615 -3.12D-07 5.46D-06 1.85D-07 93.2 + + + Total DFT energy = -156.369291061476 + One electron energy = -445.792850714329 + Coulomb energy = 194.172487882719 + Exchange-Corr. energy = -24.604245351189 + Nuclear repulsion energy = 119.855317121325 + + Numeric. integr. density = 31.999990190534 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012699D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985385 2 C s 11 0.110219 2 C s + 15 -0.096202 2 C s 30 0.033595 6 C s + 1 -0.026641 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011358D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981413 1 C s 2 0.112277 1 C s + 40 -0.095806 10 C s 6 -0.095287 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011081D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981368 10 C s 41 0.111929 10 C s + 1 0.094490 1 C s 45 -0.093498 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009883D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985161 6 C s 26 0.106589 6 C s + 30 -0.081628 6 C s 15 0.025629 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.067957D-01 + MO Center= 1.2D-01, -1.1D-01, 5.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332743 2 C s 45 0.247246 10 C s + 6 0.229641 1 C s 30 0.194890 6 C s + 11 0.171125 2 C s 10 -0.162488 2 C s + 26 0.112023 6 C s 40 -0.103470 10 C s + 41 0.102387 10 C s 25 -0.101393 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.912011D-01 + MO Center= -5.7D-01, -8.8D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508425 1 C s 45 -0.409872 10 C s + 1 -0.166109 1 C s 2 0.156959 1 C s + 40 0.133647 10 C s 41 -0.125480 10 C s + 13 -0.100684 2 C py 23 0.100979 5 H s + 12 -0.100167 2 C px 19 0.093804 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786085D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414951 6 C s 45 -0.351894 10 C s + 6 -0.214779 1 C s 26 0.172806 6 C s + 25 -0.164313 6 C s 12 0.152320 2 C px + 40 0.114675 10 C s 41 -0.109776 10 C s + 34 0.097674 7 H s 13 -0.097078 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.182166D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470165 2 C s 30 -0.279293 6 C s + 45 -0.198361 10 C s 6 -0.186527 1 C s + 27 -0.179541 6 C px 3 0.146389 1 C px + 43 -0.143227 10 C py 11 0.137697 2 C s + 10 -0.134235 2 C s 36 -0.125665 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.515569D-01 + MO Center= 4.4D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.224131 6 C py 3 -0.165550 1 C px + 34 -0.157442 7 H s 32 0.141354 6 C py + 13 0.138313 2 C py 36 0.134712 8 H s + 12 0.133981 2 C px 35 -0.126431 7 H s + 43 -0.124386 10 C py 27 0.120216 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.443040D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.191396 6 C px 4 0.186485 1 C py + 12 -0.178544 2 C px 42 -0.179236 10 C px + 23 -0.150054 5 H s 51 -0.149691 12 H s + 30 0.137883 6 C s 43 -0.137089 10 C py + 8 0.132593 1 C py 46 -0.131719 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.363043D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.234981 10 C pz 38 -0.169973 9 H s + 48 0.168969 10 C pz 5 0.158741 1 C pz + 39 -0.150647 9 H s 4 0.145439 1 C py + 21 0.129282 4 H s 49 0.128019 11 H s + 43 0.124894 10 C py 22 0.117429 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.881023D-01 + MO Center= -8.5D-01, -1.5D-02, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.278459 1 C pz 9 0.222315 1 C pz + 19 -0.193019 3 H s 44 -0.188952 10 C pz + 20 -0.178089 3 H s 21 0.151385 4 H s + 48 -0.151158 10 C pz 38 0.148501 9 H s + 43 -0.148254 10 C py 49 -0.140266 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.701599D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209937 1 C py 23 -0.196430 5 H s + 27 -0.194271 6 C px 24 -0.183906 5 H s + 8 0.170784 1 C py 3 -0.166525 1 C px + 42 0.145674 10 C px 5 -0.142795 1 C pz + 36 -0.142955 8 H s 37 -0.142332 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.596109D-01 + MO Center= 2.1D-01, 5.4D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.271209 10 C px 12 -0.231131 2 C px + 46 0.226084 10 C px 51 0.182989 12 H s + 52 0.181915 12 H s 3 0.177213 1 C px + 27 0.157399 6 C px 50 -0.144900 11 H s + 16 -0.143234 2 C px 7 0.136416 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.332329D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.253342 2 C py 43 -0.216069 10 C py + 17 0.175715 2 C py 3 -0.173966 1 C px + 44 0.170853 10 C pz 35 0.165444 7 H s + 47 -0.165774 10 C py 4 -0.158821 1 C py + 28 -0.153731 6 C py 34 0.149489 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407528D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329325 6 C pz 29 0.303157 6 C pz + 18 0.282671 2 C pz 14 0.273308 2 C pz + 32 0.184456 6 C py 28 0.173800 6 C py + 13 0.136166 2 C py 17 0.135413 2 C py + 39 0.132759 9 H s 20 0.127785 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.753872D-02 + MO Center= 5.2D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551630 6 C pz 18 0.537570 2 C pz + 20 0.339939 3 H s 14 0.327152 2 C pz + 32 -0.319696 6 C py 17 0.297305 2 C py + 39 0.291673 9 H s 29 -0.290047 6 C pz + 22 -0.211443 4 H s 50 -0.199466 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.183174D-01 + MO Center= -2.4D-01, 7.0D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240750 1 C s 45 1.223174 10 C s + 22 -0.667340 4 H s 39 -0.655610 9 H s + 50 -0.643495 11 H s 52 -0.645413 12 H s + 24 -0.636313 5 H s 30 0.638109 6 C s + 20 -0.630781 3 H s 37 -0.534186 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.555072D-01 + MO Center= -2.9D-02, 2.0D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.864254 12 H s 46 -0.799568 10 C px + 24 0.782051 5 H s 50 -0.682753 11 H s + 39 -0.657065 9 H s 22 -0.589480 4 H s + 37 0.567669 8 H s 8 0.479509 1 C py + 20 -0.467728 3 H s 30 -0.441806 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.684554D-01 + MO Center= 5.2D-01, -5.6D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.034038 7 H s 37 -0.904187 8 H s + 24 0.703114 5 H s 32 0.680577 6 C py + 8 0.610011 1 C py 52 -0.464468 12 H s + 22 -0.415131 4 H s 50 0.403285 11 H s + 6 0.394813 1 C s 46 0.383636 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.834131D-01 + MO Center= -7.2D-01, 8.5D-02, -3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.780232 1 C s 45 -1.537302 10 C s + 20 -0.850679 3 H s 22 -0.843303 4 H s + 39 0.780907 9 H s 24 -0.760474 5 H s + 50 0.709299 11 H s 52 0.701746 12 H s + 7 -0.307815 1 C px 47 -0.237186 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.901594D-01 + MO Center= 1.1D-01, -9.0D-02, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.121798 6 C s 39 0.888186 9 H s + 37 -0.738679 8 H s 20 0.672358 3 H s + 35 -0.666960 7 H s 50 -0.655660 11 H s + 22 -0.649981 4 H s 45 -0.623976 10 C s + 48 0.586133 10 C pz 8 0.519308 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.997873D-01 + MO Center= 2.0D-01, -2.0D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.430247 6 C s 35 -0.877863 7 H s + 45 -0.785250 10 C s 37 -0.770321 8 H s + 22 0.733785 4 H s 9 -0.685673 1 C pz + 20 -0.661786 3 H s 50 0.629110 11 H s + 52 0.628207 12 H s 6 -0.522508 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.077992D-01 + MO Center= -8.1D-01, 3.0D-01, -5.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.064987 3 H s 39 -1.035573 9 H s + 50 1.002495 11 H s 9 0.835910 1 C pz + 22 -0.834120 4 H s 48 -0.809384 10 C pz + 47 -0.529470 10 C py 8 0.323917 1 C py + 45 -0.264143 10 C s 52 0.262928 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.352476D-01 + MO Center= 2.0D-01, -1.8D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.067081 5 H s 52 -1.009942 12 H s + 35 -0.816764 7 H s 46 0.817577 10 C px + 8 0.683867 1 C py 37 0.685736 8 H s + 22 -0.613574 4 H s 45 0.582216 10 C s + 50 0.571414 11 H s 32 -0.475886 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.549936D-01 + MO Center= -2.5D-01, -3.7D-02, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.862988 2 C s 6 -1.113710 1 C s + 45 -1.072979 10 C s 7 -1.000086 1 C px + 47 0.974382 10 C py 30 -0.731477 6 C s + 16 -0.609364 2 C px 8 -0.531155 1 C py + 48 -0.372620 10 C pz 46 0.369075 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.451510D-01 + MO Center= 3.0D-01, -1.4D-01, 9.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.787344 2 C py 16 1.347774 2 C px + 7 1.274135 1 C px 32 -1.212363 6 C py + 45 -1.209752 10 C s 37 1.151245 8 H s + 47 1.138494 10 C py 6 1.123280 1 C s + 35 -1.096480 7 H s 18 -0.770195 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332586D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.921167 6 C s 16 -2.592913 2 C px + 31 -2.434776 6 C px 15 -2.329340 2 C s + 17 1.274492 2 C py 32 1.172402 6 C py + 18 -1.148699 2 C pz 33 -0.982412 6 C pz + 8 -0.853578 1 C py 46 0.814893 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.500981D-01 + MO Center= -4.0D-01, 9.9D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587694 10 C px 8 0.570883 1 C py + 42 0.461576 10 C px 4 -0.452438 1 C py + 9 -0.370879 1 C pz 23 0.365093 5 H s + 51 0.355312 12 H s 47 -0.346480 10 C py + 15 -0.307430 2 C s 27 -0.301613 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.896768D-01 + MO Center= -3.6D-01, -5.6D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.068487 1 C px 3 -0.701890 1 C px + 16 0.633178 2 C px 32 -0.563021 6 C py + 46 -0.444953 10 C px 31 -0.408799 6 C px + 6 0.358544 1 C s 48 -0.352584 10 C pz + 27 0.320328 6 C px 15 -0.291487 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.050731D-01 + MO Center= 4.0D-01, -4.1D-02, 3.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.834605 10 C py 29 -0.603882 6 C pz + 9 0.573142 1 C pz 33 0.551200 6 C pz + 43 -0.453480 10 C py 17 0.390565 2 C py + 14 -0.382499 2 C pz 16 -0.333638 2 C px + 49 -0.282645 11 H s 5 -0.274143 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.175006D-01 + MO Center= 1.7D-01, 2.0D-01, -2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.701303 2 C px 47 -0.689348 10 C py + 48 0.652598 10 C pz 8 0.612729 1 C py + 15 -0.577171 2 C s 43 0.497444 10 C py + 7 0.493073 1 C px 44 -0.480372 10 C pz + 30 -0.430353 6 C s 18 0.411412 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.676506D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.926084 10 C pz 9 -0.742594 1 C pz + 47 0.609572 10 C py 44 -0.583693 10 C pz + 8 -0.579522 1 C py 5 0.457864 1 C pz + 19 -0.342363 3 H s 38 0.342351 9 H s + 4 0.319094 1 C py 21 0.309689 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.154726D-01 + MO Center= 5.9D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.688295 6 C pz 29 -0.609195 6 C pz + 17 -0.569058 2 C py 32 0.537784 6 C py + 16 0.530676 2 C px 30 -0.504156 6 C s + 28 -0.478536 6 C py 48 -0.459917 10 C pz + 9 -0.327645 1 C pz 14 0.321420 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.424268D-01 + MO Center= 3.8D-01, -6.6D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.811501 2 C px 17 0.769401 2 C py + 13 -0.647814 2 C py 47 0.634545 10 C py + 30 -0.536510 6 C s 8 0.509251 1 C py + 34 0.473281 7 H s 48 -0.455800 10 C pz + 9 -0.393876 1 C pz 51 -0.377150 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.523949D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.644521 1 C px 36 -0.645607 8 H s + 12 -0.586968 2 C px 31 0.500106 6 C px + 16 0.463087 2 C px 17 0.461285 2 C py + 30 0.455910 6 C s 34 -0.437657 7 H s + 27 -0.412607 6 C px 46 0.342832 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.814063D-01 + MO Center= -9.5D-02, -3.2D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.546223 2 C pz 9 -1.012219 1 C pz + 16 1.001626 2 C px 30 -0.942141 6 C s + 45 0.736085 10 C s 46 -0.695803 10 C px + 14 -0.633602 2 C pz 6 0.572288 1 C s + 17 -0.527658 2 C py 7 -0.481730 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.333068D-01 + MO Center= -1.8D-01, -2.1D-02, -8.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.195268 1 C py 16 1.186712 2 C px + 17 -1.093391 2 C py 48 0.994963 10 C pz + 30 -0.889426 6 C s 46 -0.834360 10 C px + 9 0.718649 1 C pz 47 0.718782 10 C py + 22 -0.710417 4 H s 50 -0.708981 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.762645D-01 + MO Center= -6.5D-01, 1.6D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.907579 2 C px 30 -0.811968 6 C s + 18 0.695913 2 C pz 9 -0.551731 1 C pz + 20 -0.554392 3 H s 8 0.533555 1 C py + 19 0.532289 3 H s 17 -0.506588 2 C py + 38 0.481671 9 H s 21 0.473821 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.934194D-01 + MO Center= 2.0D-01, 9.1D-02, -7.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.426454 10 C px 17 -1.015020 2 C py + 16 -0.931661 2 C px 52 -0.896919 12 H s + 6 -0.783085 1 C s 9 -0.766425 1 C pz + 8 0.761949 1 C py 24 0.700725 5 H s + 37 -0.696098 8 H s 42 -0.683196 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042371D+00 + MO Center= -6.0D-01, -4.0D-02, -2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.829447 3 H s 18 0.695959 2 C pz + 19 -0.633495 3 H s 37 -0.537411 8 H s + 50 -0.532463 11 H s 39 0.524100 9 H s + 21 0.511258 4 H s 31 0.490202 6 C px + 49 0.485261 11 H s 22 -0.474062 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.056025D+00 + MO Center= 6.3D-01, -4.6D-01, 4.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.378342 6 C py 35 1.224296 7 H s + 37 -1.218762 8 H s 31 0.876256 6 C px + 46 -0.792323 10 C px 22 0.768924 4 H s + 28 -0.681193 6 C py 8 -0.597710 1 C py + 52 0.556452 12 H s 33 -0.538973 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084174D+00 + MO Center= -4.5D-01, 3.3D-01, -7.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.118344 9 H s 20 -0.905477 3 H s + 38 -0.737458 9 H s 50 -0.712167 11 H s + 22 0.650772 4 H s 19 0.553380 3 H s + 48 0.474456 10 C pz 9 -0.428265 1 C pz + 51 0.422760 12 H s 44 -0.416204 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.087941D+00 + MO Center= -4.7D-01, -1.6D-01, 1.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.794371 5 H s 32 -0.606323 6 C py + 24 -0.595625 5 H s 51 -0.550689 12 H s + 49 0.513773 11 H s 22 0.502442 4 H s + 21 -0.497770 4 H s 31 -0.500202 6 C px + 46 0.498446 10 C px 50 -0.480152 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115847D+00 + MO Center= 1.0D-01, -2.2D-01, 1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.032954 5 H s 51 -0.742028 12 H s + 52 0.735405 12 H s 23 -0.725268 5 H s + 35 -0.617187 7 H s 30 0.550209 6 C s + 37 -0.523594 8 H s 6 -0.503273 1 C s + 31 0.498810 6 C px 16 -0.374767 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147033D+00 + MO Center= -9.9D-02, 4.9D-01, -3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.032802 10 C py 52 -0.964869 12 H s + 17 0.714262 2 C py 16 -0.626418 2 C px + 6 -0.609564 1 C s 50 -0.596754 11 H s + 24 0.590165 5 H s 46 0.586480 10 C px + 31 -0.571182 6 C px 38 0.527671 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164237D+00 + MO Center= -1.2D-02, -2.8D-01, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.607776 2 C px 30 -1.579556 6 C s + 31 1.367087 6 C px 17 -1.277735 2 C py + 18 1.128121 2 C pz 45 0.863547 10 C s + 8 0.784274 1 C py 35 -0.717056 7 H s + 15 0.636605 2 C s 12 -0.633299 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.429196D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.335863 6 C s 26 -1.263182 6 C s + 11 -0.926288 2 C s 15 0.880697 2 C s + 16 -0.846928 2 C px 37 -0.627394 8 H s + 35 -0.600459 7 H s 2 -0.548929 1 C s + 45 0.540775 10 C s 41 -0.527609 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515735D+00 + MO Center= 6.6D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088333 2 C py 32 -2.264819 6 C py + 16 2.236980 2 C px 45 -1.597060 10 C s + 31 -1.435582 6 C px 18 -1.343057 2 C pz + 6 1.307153 1 C s 33 1.039942 6 C pz + 7 0.823490 1 C px 35 -0.820742 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752737D+00 + MO Center= 4.3D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.620162 6 C s 6 -2.187761 1 C s + 16 -1.821277 2 C px 45 -1.770013 10 C s + 15 -1.642277 2 C s 26 -1.282856 6 C s + 2 0.984153 1 C s 41 0.972555 10 C s + 31 -0.829497 6 C px 32 0.731568 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.903679D+00 + MO Center= 1.4D-01, -2.4D-03, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.094685 2 C s 45 -2.937063 10 C s + 30 -2.381749 6 C s 6 -2.251002 1 C s + 11 -1.651248 2 C s 41 1.039102 10 C s + 2 0.785800 1 C s 31 0.639220 6 C px + 47 0.560724 10 C py 7 -0.545954 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044057D+00 + MO Center= -5.8D-01, 8.1D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.263729 1 C s 45 -3.839839 10 C s + 17 2.178228 2 C py 16 1.652450 2 C px + 2 -1.556468 1 C s 41 1.438786 10 C s + 18 -0.869934 2 C pz 7 0.797793 1 C px + 32 -0.793545 6 C py 47 0.758808 10 C py + + + center of mass + -------------- + x = 0.16219251 y = -0.23527740 z = 0.10865202 + + moments of inertia (a.u.) + ------------------ + 209.418168830667 -22.970010439941 -21.980668390336 + -22.970010439941 248.385748084204 74.766172088470 + -21.980668390336 74.766172088470 340.489826131588 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158780 -2.119958 -2.119958 4.081137 + 1 0 1 0 0.046095 3.577334 3.577334 -7.108572 + 1 0 0 1 -0.113168 -1.409780 -1.409780 2.706391 + + 2 2 0 0 -19.128596 -71.356751 -71.356751 123.584906 + 2 1 1 0 0.361202 -7.098461 -7.098461 14.558124 + 2 1 0 1 0.057188 -6.681879 -6.681879 13.420945 + 2 0 2 0 -19.437311 -60.169550 -60.169550 100.901788 + 2 0 1 1 -0.570589 23.491857 23.491857 -47.554303 + 2 0 0 2 -20.490080 -30.784599 -30.784599 41.079119 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260678 -1.549646 0.362256 -0.000420 0.000669 -0.002020 + 2 C 0.303710 -0.281589 0.273307 -0.000860 0.001360 -0.001377 + 3 H -2.887771 -2.081941 -1.549400 -0.001802 -0.000927 -0.000823 + 4 H -3.693419 -0.264097 1.129448 0.000224 0.000005 -0.001322 + 5 H -2.190042 -3.255086 1.518394 0.001506 0.001867 -0.001348 + 6 C 2.419366 -1.315051 1.148280 -0.000627 0.000155 -0.005534 + 7 H 2.407853 -3.086516 2.163397 -0.001971 0.004019 -0.000477 + 8 H 4.217483 -0.357853 0.902567 -0.000957 0.001644 -0.002313 + 9 H 0.031056 1.465688 -3.148800 0.005683 -0.014921 0.006791 + 10 C 0.374125 2.134022 -1.218797 -0.001241 0.001749 0.001607 + 11 H -1.047502 3.492756 -0.546693 0.001382 0.002978 0.007035 + 12 H 2.224343 3.052069 -1.152797 -0.000917 0.001403 -0.000219 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 2 energy= -156.369291 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 93.4 + Time prior to 1st pass: 93.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3712226842 -2.76D+02 1.79D-04 7.78D-05 93.5 + d= 0,ls=0.0,diis 2 -156.3712340880 -1.14D-05 9.95D-05 1.54D-05 93.5 + d= 0,ls=0.0,diis 3 -156.3712345828 -4.95D-07 5.77D-05 1.14D-05 93.6 + d= 0,ls=0.0,diis 4 -156.3712359955 -1.41D-06 1.27D-05 1.02D-06 93.6 + d= 0,ls=0.0,diis 5 -156.3712361293 -1.34D-07 1.25D-06 4.05D-09 93.6 + + + Total DFT energy = -156.371236129286 + One electron energy = -445.234042888410 + Coulomb energy = 193.889027571475 + Exchange-Corr. energy = -24.597252488338 + Nuclear repulsion energy = 119.571031675987 + + Numeric. integr. density = 31.999994626383 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012836D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985469 2 C s 11 0.110111 2 C s + 15 -0.095550 2 C s 30 0.033264 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011338D+01 + MO Center= -1.2D+00, -7.9D-01, 1.8D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.977964 1 C s 40 -0.126964 10 C s + 2 0.111954 1 C s 6 -0.095136 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011131D+01 + MO Center= 1.7D-01, 1.1D+00, -6.4D-01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.977819 10 C s 1 0.125721 1 C s + 41 0.111382 10 C s 45 -0.092611 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010032D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985120 6 C s 26 0.106501 6 C s + 30 -0.081191 6 C s 15 0.025402 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.048861D-01 + MO Center= 1.2D-01, -1.2D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332723 2 C s 45 0.244255 10 C s + 6 0.234509 1 C s 30 0.196217 6 C s + 11 0.171138 2 C s 10 -0.162129 2 C s + 26 0.112419 6 C s 25 -0.101773 6 C s + 40 -0.102235 10 C s 41 0.101398 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.906641D-01 + MO Center= -5.5D-01, -4.9D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.501120 1 C s 45 -0.418367 10 C s + 1 -0.163915 1 C s 2 0.154926 1 C s + 40 0.136598 10 C s 41 -0.128434 10 C s + 13 -0.100413 2 C py 23 0.099551 5 H s + 12 -0.097545 2 C px 19 0.092865 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.785112D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415248 6 C s 45 -0.347020 10 C s + 6 -0.225531 1 C s 26 0.172531 6 C s + 25 -0.163873 6 C s 12 0.153089 2 C px + 40 0.113050 10 C s 41 -0.108233 10 C s + 34 0.096441 7 H s 13 -0.093488 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.189297D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468363 2 C s 30 -0.281774 6 C s + 45 -0.191978 10 C s 6 -0.187033 1 C s + 27 -0.179413 6 C px 3 0.143610 1 C px + 43 -0.141227 10 C py 11 0.138254 2 C s + 10 -0.134515 2 C s 34 -0.125656 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.511535D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.226321 6 C py 3 -0.170537 1 C px + 34 -0.156615 7 H s 13 0.145368 2 C py + 32 0.144392 6 C py 36 0.135182 8 H s + 12 0.133857 2 C px 35 -0.125875 7 H s + 42 0.124400 10 C px 27 0.121016 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.439106D-01 + MO Center= 1.6D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.193848 1 C py 27 0.193278 6 C px + 42 -0.178273 10 C px 12 -0.176904 2 C px + 23 -0.154153 5 H s 51 -0.147528 12 H s + 8 0.138479 1 C py 30 0.131756 6 C s + 43 -0.131852 10 C py 46 -0.131246 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.337909D-01 + MO Center= -4.7D-01, 2.7D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.225101 10 C pz 5 0.180203 1 C pz + 48 0.163857 10 C pz 38 -0.162107 9 H s + 39 -0.145531 9 H s 4 0.137838 1 C py + 43 0.133727 10 C py 9 0.131522 1 C pz + 49 0.130673 11 H s 21 0.128335 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.867906D-01 + MO Center= -8.0D-01, 7.1D-02, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.266525 1 C pz 9 0.212786 1 C pz + 44 -0.203404 10 C pz 19 -0.185437 3 H s + 20 -0.170075 3 H s 48 -0.161971 10 C pz + 38 0.158713 9 H s 43 -0.152707 10 C py + 21 0.151730 4 H s 49 -0.142007 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.697190D-01 + MO Center= -2.6D-01, -4.8D-01, 2.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209607 1 C py 23 -0.195200 5 H s + 24 -0.183511 5 H s 27 -0.181285 6 C px + 8 0.169405 1 C py 42 0.167934 10 C px + 3 -0.150115 1 C px 5 -0.145195 1 C pz + 36 -0.140494 8 H s 37 -0.138039 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.622520D-01 + MO Center= 2.0D-01, 4.6D-01, -2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.257402 10 C px 12 -0.229315 2 C px + 46 0.214995 10 C px 3 0.176432 1 C px + 51 0.168470 12 H s 27 0.166035 6 C px + 52 0.164247 12 H s 50 -0.145481 11 H s + 16 -0.142577 2 C px 7 0.135783 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.333002D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.242449 2 C py 43 -0.214204 10 C py + 3 -0.187635 1 C px 17 0.167726 2 C py + 47 -0.165672 10 C py 4 -0.159261 1 C py + 35 0.159179 7 H s 44 0.156982 10 C pz + 28 -0.149288 6 C py 37 -0.148179 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.410403D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331815 6 C pz 29 0.305459 6 C pz + 18 0.278525 2 C pz 14 0.269090 2 C pz + 32 0.180146 6 C py 28 0.169122 6 C py + 13 0.144793 2 C py 17 0.142253 2 C py + 39 0.130784 9 H s 20 0.127908 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.649467D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.555270 6 C pz 18 0.529238 2 C pz + 14 0.324848 2 C pz 20 0.324072 3 H s + 32 -0.310881 6 C py 17 0.304212 2 C py + 39 0.297848 9 H s 29 -0.293185 6 C pz + 22 -0.214371 4 H s 50 -0.200727 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.189940D-01 + MO Center= -2.1D-01, 5.6D-02, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.248447 1 C s 45 1.219789 10 C s + 52 -0.668043 12 H s 22 -0.662495 4 H s + 24 -0.652015 5 H s 30 0.646800 6 C s + 50 -0.639061 11 H s 20 -0.627297 3 H s + 39 -0.629657 9 H s 37 -0.544850 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.569610D-01 + MO Center= -6.1D-02, 2.3D-01, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.859434 12 H s 46 -0.803144 10 C px + 24 0.744187 5 H s 50 -0.700044 11 H s + 39 -0.647161 9 H s 22 -0.634715 4 H s + 37 0.584409 8 H s 20 -0.508070 3 H s + 8 0.476636 1 C py 31 -0.443411 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.676357D-01 + MO Center= 5.0D-01, -5.8D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.057398 7 H s 37 -0.868759 8 H s + 32 0.682993 6 C py 24 0.664597 5 H s + 8 0.582300 1 C py 6 0.460059 1 C s + 45 -0.437418 10 C s 22 -0.425621 4 H s + 52 -0.424427 12 H s 50 0.405595 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.836901D-01 + MO Center= -6.7D-01, 5.6D-02, -2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.755060 1 C s 45 -1.547567 10 C s + 20 -0.842693 3 H s 24 -0.839278 5 H s + 39 0.768826 9 H s 22 -0.761054 4 H s + 50 0.733466 11 H s 52 0.702322 12 H s + 7 -0.287987 1 C px 37 0.270801 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.898074D-01 + MO Center= 3.1D-01, -1.7D-01, -1.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.259323 6 C s 39 0.850915 9 H s + 37 -0.815025 8 H s 45 -0.769303 10 C s + 35 -0.744793 7 H s 22 -0.618876 4 H s + 20 0.597789 3 H s 52 0.556733 12 H s + 50 -0.519126 11 H s 48 0.514887 10 C pz + + Vector 23 Occ=0.000000D+00 E= 1.999824D-01 + MO Center= -9.4D-02, -2.4D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.292240 6 C s 22 0.813949 4 H s + 35 -0.804039 7 H s 20 -0.799432 3 H s + 9 -0.788470 1 C pz 37 -0.667814 8 H s + 45 -0.660604 10 C s 50 0.640793 11 H s + 52 0.529735 12 H s 48 -0.521698 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.070200D-01 + MO Center= -7.5D-01, 4.2D-01, -5.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.075363 9 H s 50 1.051835 11 H s + 20 0.986764 3 H s 48 -0.834968 10 C pz + 22 -0.817977 4 H s 9 0.763405 1 C pz + 47 -0.569440 10 C py 8 0.345846 1 C py + 52 0.249148 12 H s 45 -0.222304 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.347625D-01 + MO Center= 2.1D-01, -1.1D-01, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.040506 5 H s 52 -1.040317 12 H s + 46 0.831200 10 C px 35 -0.762070 7 H s + 37 0.704973 8 H s 8 0.685306 1 C py + 22 -0.619833 4 H s 50 0.554731 11 H s + 45 0.530800 10 C s 32 -0.464155 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.521566D-01 + MO Center= -2.5D-01, -3.4D-02, -9.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.840173 2 C s 6 -1.135439 1 C s + 45 -1.039836 10 C s 7 -0.994911 1 C px + 47 0.941883 10 C py 30 -0.714890 6 C s + 16 -0.609903 2 C px 8 -0.520783 1 C py + 48 -0.405654 10 C pz 18 -0.358427 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447158D-01 + MO Center= 2.9D-01, -1.6D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.783923 2 C py 16 1.306493 2 C px + 7 1.274721 1 C px 32 -1.186057 6 C py + 45 -1.161402 10 C s 37 1.141288 8 H s + 47 1.125711 10 C py 6 1.111081 1 C s + 35 -1.088292 7 H s 18 -0.780780 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331224D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.896420 6 C s 16 -2.590220 2 C px + 31 -2.413747 6 C px 15 -2.324988 2 C s + 17 1.239383 2 C py 32 1.186891 6 C py + 18 -1.160634 2 C pz 33 -1.006723 6 C pz + 8 -0.853484 1 C py 46 0.810106 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.496891D-01 + MO Center= -3.9D-01, 8.7D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.593925 10 C px 8 0.566183 1 C py + 42 0.461296 10 C px 4 -0.445966 1 C py + 9 -0.375762 1 C pz 23 0.367372 5 H s + 51 0.354199 12 H s 47 -0.316957 10 C py + 27 -0.310681 6 C px 15 -0.281971 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.903447D-01 + MO Center= -3.4D-01, -5.3D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.065696 1 C px 3 -0.695168 1 C px + 16 0.602287 2 C px 32 -0.588925 6 C py + 46 -0.448965 10 C px 31 -0.402833 6 C px + 48 -0.365787 10 C pz 6 0.343948 1 C s + 27 0.307322 6 C px 47 0.296768 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.025898D-01 + MO Center= 3.8D-01, -2.2D-02, 1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.833101 10 C py 29 -0.591496 6 C pz + 9 0.568580 1 C pz 33 0.529211 6 C pz + 43 -0.465164 10 C py 17 0.383516 2 C py + 14 -0.379426 2 C pz 16 -0.377244 2 C px + 49 -0.284345 11 H s 15 0.281823 2 C s + + Vector 32 Occ=0.000000D+00 E= 7.150596D-01 + MO Center= 1.6D-01, 1.9D-01, -2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.681894 2 C px 47 -0.682075 10 C py + 48 0.677750 10 C pz 8 0.608790 1 C py + 15 -0.610814 2 C s 7 0.489359 1 C px + 43 0.484316 10 C py 44 -0.476409 10 C pz + 18 0.417283 2 C pz 30 -0.414515 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.678095D-01 + MO Center= -3.4D-01, 1.3D-01, -8.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.909829 10 C pz 9 -0.797957 1 C pz + 8 -0.575385 1 C py 44 -0.564067 10 C pz + 47 0.563389 10 C py 5 0.480289 1 C pz + 19 -0.345585 3 H s 38 0.342433 9 H s + 4 0.331111 1 C py 21 0.308093 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.135455D-01 + MO Center= 6.4D-01, -2.9D-01, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.750642 6 C pz 29 -0.662611 6 C pz + 32 0.514349 6 C py 17 -0.486883 2 C py + 28 -0.457711 6 C py 16 0.435403 2 C px + 48 -0.405942 10 C pz 30 -0.380541 6 C s + 14 0.335097 2 C pz 9 -0.290021 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.412690D-01 + MO Center= 3.2D-01, -1.5D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882639 2 C py 16 0.698867 2 C px + 47 0.687438 10 C py 13 -0.647890 2 C py + 48 -0.506089 10 C pz 8 0.493172 1 C py + 34 0.488600 7 H s 7 0.459312 1 C px + 30 -0.377387 6 C s 51 -0.357200 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.510977D-01 + MO Center= 9.4D-01, -5.2D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.647279 8 H s 7 0.641285 1 C px + 12 -0.561304 2 C px 31 0.545617 6 C px + 30 0.489311 6 C s 34 -0.457542 7 H s + 27 -0.437350 6 C px 17 0.427082 2 C py + 16 0.395363 2 C px 46 0.369128 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.859120D-01 + MO Center= -6.4D-02, -1.8D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.521825 2 C pz 16 1.182529 2 C px + 30 -1.050250 6 C s 9 -1.041594 1 C pz + 46 -0.742651 10 C px 45 0.730316 10 C s + 6 0.639345 1 C s 14 -0.596547 2 C pz + 48 -0.486295 10 C pz 20 -0.466258 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.345464D-01 + MO Center= -1.6D-01, -7.2D-03, -9.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.196323 2 C px 8 1.172266 1 C py + 17 -1.046444 2 C py 48 0.967240 10 C pz + 30 -0.879571 6 C s 46 -0.869989 10 C px + 9 0.729910 1 C pz 47 0.714541 10 C py + 50 -0.712902 11 H s 22 -0.707482 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.746019D-01 + MO Center= -6.1D-01, 7.2D-02, -3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.936499 2 C px 30 -0.812926 6 C s + 18 0.657459 2 C pz 8 0.527934 1 C py + 19 0.515661 3 H s 17 -0.510140 2 C py + 20 -0.490146 3 H s 38 0.486718 9 H s + 21 0.477766 4 H s 9 -0.467367 1 C pz + + Vector 40 Occ=0.000000D+00 E= 9.936485D-01 + MO Center= 1.8D-01, 7.3D-03, -4.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.381087 10 C px 17 -1.022965 2 C py + 16 -0.887702 2 C px 52 -0.853612 12 H s + 8 0.807597 1 C py 6 -0.761317 1 C s + 9 -0.763626 1 C pz 24 0.724427 5 H s + 37 -0.699665 8 H s 35 0.693584 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042649D+00 + MO Center= -5.6D-01, 6.3D-03, -3.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.807287 3 H s 18 0.690507 2 C pz + 19 -0.619200 3 H s 50 -0.565313 11 H s + 39 0.551024 9 H s 37 -0.529696 8 H s + 38 -0.497742 9 H s 21 0.494575 4 H s + 49 0.493230 11 H s 31 0.478947 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.054358D+00 + MO Center= 6.4D-01, -4.6D-01, 4.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386501 6 C py 35 1.230025 7 H s + 37 -1.195526 8 H s 31 0.840298 6 C px + 46 -0.792202 10 C px 22 0.752547 4 H s + 28 -0.689016 6 C py 8 -0.594479 1 C py + 52 0.555439 12 H s 33 -0.532731 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.082234D+00 + MO Center= -6.3D-01, 3.3D-01, -7.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.107099 9 H s 20 -0.957150 3 H s + 50 -0.799661 11 H s 22 0.736253 4 H s + 38 -0.719580 9 H s 19 0.573612 3 H s + 9 -0.510558 1 C pz 48 0.503951 10 C pz + 49 0.468158 11 H s 44 -0.431446 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088216D+00 + MO Center= -3.4D-01, -1.9D-01, 1.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.815238 5 H s 24 -0.621925 5 H s + 51 -0.624653 12 H s 32 -0.600451 6 C py + 31 -0.495427 6 C px 46 0.485431 10 C px + 49 0.460419 11 H s 16 -0.435680 2 C px + 21 -0.430130 4 H s 17 -0.418631 2 C py + + Vector 45 Occ=0.000000D+00 E= 1.114106D+00 + MO Center= 2.6D-01, -1.6D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.976396 5 H s 52 0.833324 12 H s + 51 -0.777827 12 H s 23 -0.705968 5 H s + 35 -0.618381 7 H s 37 -0.600453 8 H s + 31 0.592448 6 C px 30 0.483760 6 C s + 6 -0.454086 1 C s 27 -0.391593 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147813D+00 + MO Center= -3.7D-01, 4.5D-01, -4.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.952213 10 C py 52 -0.925984 12 H s + 24 0.676068 5 H s 8 0.633698 1 C py + 46 0.603654 10 C px 6 -0.595535 1 C s + 50 -0.580232 11 H s 38 0.519538 9 H s + 49 0.518687 11 H s 17 0.500386 2 C py + + Vector 47 Occ=0.000000D+00 E= 1.164080D+00 + MO Center= 8.3D-02, -2.7D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.674810 2 C px 30 -1.618026 6 C s + 31 1.391493 6 C px 17 -1.345474 2 C py + 18 1.203955 2 C pz 45 0.804718 10 C s + 35 -0.732697 7 H s 8 0.718230 1 C py + 15 0.672316 2 C s 37 -0.661602 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.427445D+00 + MO Center= 5.0D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.322219 6 C s 26 -1.259704 6 C s + 11 -0.925984 2 C s 15 0.881732 2 C s + 16 -0.830955 2 C px 37 -0.621409 8 H s + 35 -0.595114 7 H s 2 -0.543276 1 C s + 41 -0.535061 10 C s 45 0.537308 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513099D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.072553 2 C py 32 -2.253457 6 C py + 16 2.217950 2 C px 45 -1.539898 10 C s + 31 -1.401680 6 C px 18 -1.331732 2 C pz + 6 1.299663 1 C s 33 1.023209 6 C pz + 7 0.828523 1 C px 35 -0.807869 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.748746D+00 + MO Center= 4.4D-01, -2.4D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.648947 6 C s 6 -2.110528 1 C s + 16 -1.805880 2 C px 45 -1.790950 10 C s + 15 -1.699197 2 C s 26 -1.291027 6 C s + 41 0.973787 10 C s 2 0.957768 1 C s + 31 -0.843067 6 C px 32 0.701408 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907084D+00 + MO Center= 1.0D-01, -3.0D-02, 3.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.029723 2 C s 45 -2.869150 10 C s + 6 -2.395268 1 C s 30 -2.292369 6 C s + 11 -1.643490 2 C s 41 1.014125 10 C s + 2 0.843453 1 C s 31 0.603798 6 C px + 7 -0.569293 1 C px 47 0.521463 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040240D+00 + MO Center= -5.7D-01, 1.0D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.200150 1 C s 45 -3.879369 10 C s + 17 2.164747 2 C py 16 1.638879 2 C px + 2 -1.544761 1 C s 41 1.449977 10 C s + 18 -0.894837 2 C pz 32 -0.825755 6 C py + 7 0.780918 1 C px 47 0.734637 10 C py + + + center of mass + -------------- + x = 0.16296744 y = -0.23538804 z = 0.10788488 + + moments of inertia (a.u.) + ------------------ + 211.597203165689 -22.629708137348 -22.489873086814 + -22.629708137348 249.971107883607 76.315439549044 + -22.489873086814 76.315439549044 341.374733473902 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156237 -2.130653 -2.130653 4.105070 + 1 0 1 0 0.046655 3.563208 3.563208 -7.079762 + 1 0 0 1 -0.123694 -1.384819 -1.384819 2.645943 + + 2 2 0 0 -19.117862 -71.416163 -71.416163 123.714463 + 2 1 1 0 0.304637 -6.970727 -6.970727 14.246091 + 2 1 0 1 0.079452 -6.833152 -6.833152 13.745757 + 2 0 2 0 -19.398369 -60.445101 -60.445101 101.491834 + 2 0 1 1 -0.655870 23.974118 23.974118 -48.604106 + 2 0 0 2 -20.484333 -31.215542 -31.215542 41.946751 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260443 -1.551942 0.368344 -0.001460 0.000128 -0.000954 + 2 C 0.307386 -0.285676 0.269005 -0.000741 0.001133 0.000122 + 3 H -2.867902 -2.069826 -1.550645 -0.000369 -0.000025 -0.000425 + 4 H -3.694229 -0.263233 1.129802 -0.000093 0.000134 -0.001291 + 5 H -2.198895 -3.262716 1.519533 0.001183 0.001239 -0.001015 + 6 C 2.420394 -1.316989 1.168036 -0.000516 -0.000150 -0.002408 + 7 H 2.430788 -3.110666 2.156955 -0.000321 0.001079 -0.000315 + 8 H 4.223451 -0.367854 0.910682 -0.000335 0.001470 -0.002367 + 9 H 0.012596 1.556762 -3.191749 0.003657 -0.009269 0.004775 + 10 C 0.372432 2.136422 -1.237331 -0.001266 0.001277 0.000256 + 11 H -1.059882 3.490041 -0.586340 0.001076 0.002097 0.003632 + 12 H 2.220529 3.056838 -1.150623 -0.000815 0.000885 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 3 energy= -156.371236 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 93.9 + Time prior to 1st pass: 93.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3721902301 -2.76D+02 3.04D-04 2.10D-04 93.9 + d= 0,ls=0.0,diis 2 -156.3722260323 -3.58D-05 1.32D-04 2.42D-05 94.0 + d= 0,ls=0.0,diis 3 -156.3722258213 2.11D-07 8.19D-05 2.60D-05 94.0 + d= 0,ls=0.0,diis 4 -156.3722290658 -3.24D-06 1.68D-05 1.70D-06 94.1 + d= 0,ls=0.0,diis 5 -156.3722292891 -2.23D-07 1.77D-06 1.21D-08 94.1 + + + Total DFT energy = -156.372229289135 + One electron energy = -444.582651992621 + Coulomb energy = 193.557028319692 + Exchange-Corr. energy = -24.586906670915 + Nuclear repulsion energy = 119.240301054709 + + Numeric. integr. density = 32.000002462918 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012989D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985523 2 C s 11 0.109993 2 C s + 15 -0.094828 2 C s 30 0.032930 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011354D+01 + MO Center= -1.1D+00, -7.4D-01, 1.6D-01, r^2= 3.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.964524 1 C s 40 -0.206052 10 C s + 2 0.110582 1 C s 6 -0.094262 1 C s + 45 0.027668 10 C s 41 -0.025781 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011227D+01 + MO Center= 1.3D-01, 1.0D+00, -6.2D-01, r^2= 3.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.964252 10 C s 1 0.204870 1 C s + 41 0.109558 10 C s 45 -0.090261 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010195D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985082 6 C s 26 0.106422 6 C s + 30 -0.080818 6 C s 15 0.025267 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029176D-01 + MO Center= 1.2D-01, -1.2D-01, 6.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332390 2 C s 45 0.241420 10 C s + 6 0.238696 1 C s 30 0.198076 6 C s + 11 0.171083 2 C s 10 -0.161750 2 C s + 26 0.112838 6 C s 25 -0.102210 6 C s + 40 -0.100958 10 C s 41 0.100314 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.899245D-01 + MO Center= -5.3D-01, -8.5D-03, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.493681 1 C s 45 -0.426654 10 C s + 1 -0.161649 1 C s 2 0.152819 1 C s + 40 0.139486 10 C s 41 -0.131343 10 C s + 13 -0.100381 2 C py 23 0.098147 5 H s + 12 -0.094526 2 C px 19 0.091711 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.783432D-01 + MO Center= 4.7D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415606 6 C s 45 -0.341119 10 C s + 6 -0.236776 1 C s 26 0.172223 6 C s + 25 -0.163422 6 C s 12 0.153919 2 C px + 40 0.111154 10 C s 41 -0.106474 10 C s + 34 0.095251 7 H s 15 0.092905 2 C s + + Vector 8 Occ=2.000000D+00 E=-5.191769D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467066 2 C s 30 -0.283731 6 C s + 6 -0.187614 1 C s 45 -0.186418 10 C s + 27 -0.178979 6 C px 3 0.141064 1 C px + 43 -0.139499 10 C py 11 0.138682 2 C s + 10 -0.134765 2 C s 34 -0.127711 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.508878D-01 + MO Center= 4.6D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.224972 6 C py 3 -0.172738 1 C px + 34 -0.153620 7 H s 13 0.150631 2 C py + 32 0.145020 6 C py 36 0.136384 8 H s + 12 0.130299 2 C px 42 0.127321 10 C px + 27 0.124530 6 C px 35 -0.123746 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.432951D-01 + MO Center= 1.3D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198365 1 C py 27 0.191771 6 C px + 42 -0.178559 10 C px 12 -0.176734 2 C px + 23 -0.157000 5 H s 51 -0.145895 12 H s + 8 0.142183 1 C py 46 -0.131553 10 C px + 30 0.127682 6 C s 43 -0.126582 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.313381D-01 + MO Center= -5.3D-01, 2.2D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.214984 10 C pz 5 0.197235 1 C pz + 48 0.158050 10 C pz 38 -0.152064 9 H s + 9 0.144270 1 C pz 39 -0.138521 9 H s + 19 -0.135238 3 H s 43 0.134624 10 C py + 4 0.133920 1 C py 49 0.131199 11 H s + + Vector 12 Occ=2.000000D+00 E=-3.853421D-01 + MO Center= -7.5D-01, 1.6D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.252757 1 C pz 44 -0.219577 10 C pz + 9 0.201878 1 C pz 19 -0.175971 3 H s + 48 -0.174505 10 C pz 38 0.167987 9 H s + 20 -0.160421 3 H s 21 0.153199 4 H s + 43 -0.153150 10 C py 39 0.150147 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.695844D-01 + MO Center= -1.2D-01, -3.0D-01, 1.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.207522 10 C px 4 0.205129 1 C py + 23 -0.186956 5 H s 24 -0.176266 5 H s + 8 0.163748 1 C py 46 0.160785 10 C px + 27 -0.153374 6 C px 51 0.148860 12 H s + 5 -0.140088 1 C pz 52 0.140181 12 H s + + Vector 14 Occ=2.000000D+00 E=-3.644767D-01 + MO Center= 9.3D-02, 2.6D-01, -1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.231659 2 C px 42 -0.224663 10 C px + 46 -0.189154 10 C px 3 -0.186891 1 C px + 27 -0.187383 6 C px 16 0.144685 2 C px + 7 -0.143961 1 C px 51 -0.140643 12 H s + 50 0.138476 11 H s 52 -0.134771 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.328889D-01 + MO Center= 2.8D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.233520 2 C py 43 -0.214227 10 C py + 3 -0.197983 1 C px 47 -0.167163 10 C py + 17 0.161559 2 C py 4 -0.157897 1 C py + 35 0.153470 7 H s 7 -0.152688 1 C px + 12 0.152445 2 C px 37 -0.151682 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.412866D-01 + MO Center= 6.0D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.333280 6 C pz 29 0.306827 6 C pz + 18 0.274234 2 C pz 14 0.265036 2 C pz + 32 0.177114 6 C py 28 0.165374 6 C py + 13 0.152249 2 C py 17 0.148438 2 C py + 39 0.128738 9 H s 20 0.127435 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.539757D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.557314 6 C pz 18 0.521960 2 C pz + 14 0.322366 2 C pz 17 0.309881 2 C py + 20 0.306131 3 H s 32 -0.302823 6 C py + 39 0.299082 9 H s 29 -0.295809 6 C pz + 22 -0.219859 4 H s 50 -0.205772 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.190347D-01 + MO Center= -1.9D-01, 4.9D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.245664 1 C s 45 1.215517 10 C s + 52 -0.685421 12 H s 24 -0.661526 5 H s + 22 -0.653349 4 H s 30 0.656478 6 C s + 50 -0.634578 11 H s 20 -0.620896 3 H s + 39 -0.608294 9 H s 37 -0.552556 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.576370D-01 + MO Center= -6.7D-02, 2.6D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.852516 12 H s 46 0.810403 10 C px + 50 0.715614 11 H s 24 -0.698812 5 H s + 22 0.655770 4 H s 39 0.647579 9 H s + 37 -0.612050 8 H s 20 0.540605 3 H s + 8 -0.465461 1 C py 31 0.455478 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.663751D-01 + MO Center= 4.7D-01, -6.2D-01, 4.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.076413 7 H s 37 -0.831528 8 H s + 32 0.685692 6 C py 24 0.639256 5 H s + 8 0.561175 1 C py 6 0.513055 1 C s + 45 -0.484753 10 C s 22 -0.434117 4 H s + 20 -0.399027 3 H s 52 -0.381172 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.835016D-01 + MO Center= -6.5D-01, 3.6D-02, -2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.723513 1 C s 45 -1.552418 10 C s + 24 -0.893357 5 H s 20 -0.824796 3 H s + 39 0.765764 9 H s 50 0.739519 11 H s + 22 -0.704205 4 H s 52 0.704375 12 H s + 37 0.289449 8 H s 7 -0.276943 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.896137D-01 + MO Center= 4.4D-01, -2.2D-01, -5.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.345701 6 C s 37 -0.849821 8 H s + 45 -0.839200 10 C s 39 0.807585 9 H s + 35 -0.795574 7 H s 52 0.607740 12 H s + 22 -0.590059 4 H s 20 0.541244 3 H s + 24 0.521770 5 H s 8 0.483803 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.995495D-01 + MO Center= -3.0D-01, -2.7D-01, 1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.179580 6 C s 20 -0.891488 3 H s + 9 -0.858580 1 C pz 22 0.860206 4 H s + 35 -0.742607 7 H s 50 0.638110 11 H s + 37 -0.590491 8 H s 45 -0.565761 10 C s + 48 -0.524247 10 C pz 24 0.468883 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.058411D-01 + MO Center= -7.1D-01, 5.2D-01, -5.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.089833 9 H s 50 -1.092778 11 H s + 20 -0.908357 3 H s 48 0.848719 10 C pz + 22 0.823890 4 H s 9 -0.697471 1 C pz + 47 0.591424 10 C py 8 -0.379167 1 C py + 30 -0.245077 6 C s 35 0.221229 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.343603D-01 + MO Center= 2.3D-01, -5.7D-02, 1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.070584 12 H s 24 1.018095 5 H s + 46 0.847888 10 C px 37 0.728336 8 H s + 35 -0.708512 7 H s 8 0.672884 1 C py + 22 -0.612468 4 H s 50 0.530954 11 H s + 45 0.469536 10 C s 32 -0.455431 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.488888D-01 + MO Center= -2.6D-01, -2.8D-02, -9.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.808913 2 C s 6 -1.149119 1 C s + 45 -1.012457 10 C s 7 -0.980078 1 C px + 47 0.910611 10 C py 30 -0.693496 6 C s + 16 -0.609618 2 C px 8 -0.520698 1 C py + 48 -0.445631 10 C pz 18 -0.353058 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.434169D-01 + MO Center= 2.9D-01, -1.7D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.773346 2 C py 7 1.268084 1 C px + 16 1.263499 2 C px 32 -1.162311 6 C py + 37 1.131408 8 H s 45 -1.111474 10 C s + 47 1.105635 10 C py 6 1.094719 1 C s + 35 -1.081291 7 H s 18 -0.781995 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.327969D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.867152 6 C s 16 -2.574188 2 C px + 31 -2.386602 6 C px 15 -2.318889 2 C s + 17 1.202816 2 C py 32 1.188495 6 C py + 18 -1.174760 2 C pz 33 -1.036660 6 C pz + 8 -0.848471 1 C py 46 0.802137 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.495716D-01 + MO Center= -3.7D-01, 7.7D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.603577 10 C px 8 0.566556 1 C py + 42 0.462737 10 C px 4 -0.441800 1 C py + 9 -0.378387 1 C pz 23 0.368927 5 H s + 51 0.352416 12 H s 27 -0.318253 6 C px + 47 -0.289703 10 C py 5 0.272815 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.915523D-01 + MO Center= -3.2D-01, -4.9D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.063714 1 C px 3 -0.689085 1 C px + 32 -0.609103 6 C py 16 0.572169 2 C px + 46 -0.454056 10 C px 31 -0.399730 6 C px + 48 -0.372854 10 C pz 47 0.365169 10 C py + 6 0.328949 1 C s 34 -0.297713 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.009566D-01 + MO Center= 3.5D-01, -2.9D-02, 5.9D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.814857 10 C py 29 -0.580972 6 C pz + 9 0.560590 1 C pz 33 0.506690 6 C pz + 43 -0.468659 10 C py 16 -0.413155 2 C px + 14 -0.378864 2 C pz 17 0.365285 2 C py + 15 0.319077 2 C s 49 -0.279929 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.122564D-01 + MO Center= 1.6D-01, 2.0D-01, -2.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.705417 10 C pz 47 -0.688238 10 C py + 16 0.665086 2 C px 15 -0.643627 2 C s + 8 0.601564 1 C py 7 0.474090 1 C px + 43 0.476446 10 C py 44 -0.474483 10 C pz + 18 0.432823 2 C pz 30 -0.402621 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.676294D-01 + MO Center= -3.8D-01, 1.1D-01, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.891226 10 C pz 9 0.843622 1 C pz + 8 0.567041 1 C py 44 0.542659 10 C pz + 47 -0.521655 10 C py 5 -0.499615 1 C pz + 19 0.343716 3 H s 38 -0.342802 9 H s + 4 -0.337420 1 C py 21 -0.306378 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.118567D-01 + MO Center= 6.8D-01, -3.4D-01, 3.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.794323 6 C pz 29 -0.699918 6 C pz + 32 0.498880 6 C py 28 -0.443250 6 C py + 17 -0.409587 2 C py 16 0.358540 2 C px + 14 0.351001 2 C pz 48 -0.338740 10 C pz + 18 -0.299711 2 C pz 30 -0.276463 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.391799D-01 + MO Center= 2.3D-01, -2.1D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.975623 2 C py 47 0.735231 10 C py + 13 -0.649416 2 C py 16 0.599494 2 C px + 7 0.546594 1 C px 48 -0.503488 10 C pz + 34 0.479858 7 H s 8 0.467955 1 C py + 23 0.360634 5 H s 18 -0.348084 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.497357D-01 + MO Center= 1.0D+00, -5.7D-01, 5.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.656158 8 H s 7 0.605583 1 C px + 31 0.596820 6 C px 12 -0.538428 2 C px + 34 -0.492075 7 H s 30 0.488917 6 C s + 27 -0.456626 6 C px 46 0.371993 10 C px + 16 0.350432 2 C px 17 0.351832 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.921201D-01 + MO Center= -5.6D-02, -6.5D-02, 7.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.453395 2 C pz 16 1.327819 2 C px + 30 -1.146172 6 C s 9 -1.035502 1 C pz + 46 -0.800223 10 C px 45 0.715555 10 C s + 6 0.690573 1 C s 48 -0.624712 10 C pz + 14 -0.541937 2 C pz 24 0.490766 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.341602D-01 + MO Center= -1.5D-01, 2.0D-03, -9.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.158880 2 C px 8 1.128233 1 C py + 17 -0.993381 2 C py 48 0.963639 10 C pz + 46 -0.870045 10 C px 30 -0.821886 6 C s + 9 0.773757 1 C pz 47 0.713747 10 C py + 50 -0.705688 11 H s 22 -0.692524 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.723410D-01 + MO Center= -5.8D-01, 1.3D-01, -3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960470 2 C px 30 -0.811019 6 C s + 18 0.620044 2 C pz 8 0.509800 1 C py + 17 -0.502998 2 C py 19 0.500775 3 H s + 38 0.488283 9 H s 21 0.479728 4 H s + 49 0.472252 11 H s 46 -0.459030 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.929384D-01 + MO Center= 1.7D-01, -6.8D-02, -2.8D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.334821 10 C px 17 -1.034816 2 C py + 8 0.855419 1 C py 16 -0.836715 2 C px + 52 -0.807192 12 H s 9 -0.750768 1 C pz + 24 0.741300 5 H s 6 -0.734722 1 C s + 35 0.714046 7 H s 37 -0.703116 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042275D+00 + MO Center= -5.6D-01, 8.4D-02, -3.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.776368 3 H s 18 0.690246 2 C pz + 19 -0.604446 3 H s 50 -0.605949 11 H s + 39 0.583839 9 H s 38 -0.532353 9 H s + 49 0.511198 11 H s 21 0.489575 4 H s + 37 -0.472885 8 H s 22 -0.456840 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.052354D+00 + MO Center= 6.9D-01, -4.8D-01, 4.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.412496 6 C py 35 1.247665 7 H s + 37 -1.193699 8 H s 31 0.829621 6 C px + 46 -0.789905 10 C px 22 0.711031 4 H s + 28 -0.705083 6 C py 8 -0.595213 1 C py + 33 -0.540991 6 C pz 52 0.534997 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079980D+00 + MO Center= -7.8D-01, 3.2D-01, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.071491 9 H s 20 0.995472 3 H s + 50 0.858325 11 H s 22 -0.806344 4 H s + 38 0.683640 9 H s 19 -0.596568 3 H s + 9 0.563143 1 C pz 48 -0.527833 10 C pz + 49 -0.510093 11 H s 21 0.466250 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088151D+00 + MO Center= -2.4D-01, -2.0D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.827170 5 H s 51 -0.679919 12 H s + 24 -0.651272 5 H s 32 -0.578048 6 C py + 31 -0.473309 6 C px 52 0.463961 12 H s + 17 -0.459346 2 C py 16 -0.455546 2 C px + 46 0.451225 10 C px 49 0.404731 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.111787D+00 + MO Center= 3.7D-01, -1.1D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.934279 5 H s 52 0.906763 12 H s + 51 -0.796077 12 H s 23 -0.696169 5 H s + 31 0.667423 6 C px 37 -0.659494 8 H s + 35 -0.610791 7 H s 30 0.418251 6 C s + 27 -0.413751 6 C px 6 -0.405491 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147392D+00 + MO Center= -5.8D-01, 3.9D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.882915 12 H s 47 0.861679 10 C py + 8 0.739593 1 C py 24 0.722840 5 H s + 46 0.616292 10 C px 6 -0.564088 1 C s + 50 -0.551278 11 H s 45 0.531083 10 C s + 49 0.511334 11 H s 38 0.495916 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.163937D+00 + MO Center= 1.5D-01, -2.2D-01, 2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.704314 2 C px 30 -1.636683 6 C s + 31 1.385773 6 C px 17 -1.364160 2 C py + 18 1.262263 2 C pz 45 0.736449 10 C s + 35 -0.722256 7 H s 15 0.707864 2 C s + 37 -0.688337 8 H s 32 -0.672705 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425588D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.308967 6 C s 26 -1.255838 6 C s + 11 -0.927574 2 C s 15 0.880434 2 C s + 16 -0.817372 2 C px 37 -0.614574 8 H s + 35 -0.589473 7 H s 2 -0.538224 1 C s + 41 -0.540143 10 C s 45 0.530169 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509794D+00 + MO Center= 6.4D-01, -4.3D-01, 4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.052786 2 C py 32 -2.239664 6 C py + 16 2.190555 2 C px 45 -1.476024 10 C s + 31 -1.376731 6 C px 18 -1.313486 2 C pz + 6 1.291685 1 C s 33 1.002050 6 C pz + 7 0.832273 1 C px 35 -0.790710 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.744346D+00 + MO Center= 4.5D-01, -2.4D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.666870 6 C s 6 -2.038406 1 C s + 45 -1.818172 10 C s 16 -1.779843 2 C px + 15 -1.735186 2 C s 26 -1.297777 6 C s + 41 0.975201 10 C s 2 0.936724 1 C s + 31 -0.856480 6 C px 11 0.701676 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909974D+00 + MO Center= 7.1D-02, -5.3D-02, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.967830 2 C s 45 -2.799989 10 C s + 6 -2.509252 1 C s 30 -2.223652 6 C s + 11 -1.634972 2 C s 41 0.991534 10 C s + 2 0.891863 1 C s 7 -0.589145 1 C px + 31 0.578629 6 C px 26 0.494869 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.035861D+00 + MO Center= -5.6D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.130155 1 C s 45 -3.897723 10 C s + 17 2.148785 2 C py 16 1.614719 2 C px + 2 -1.532700 1 C s 41 1.458283 10 C s + 18 -0.908638 2 C pz 32 -0.852605 6 C py + 7 0.765086 1 C px 47 0.708905 10 C py + + + center of mass + -------------- + x = 0.16137069 y = -0.23276288 z = 0.10983275 + + moments of inertia (a.u.) + ------------------ + 214.068015477100 -22.468877073537 -23.386181287861 + -22.468877073537 251.579925687387 77.737447784990 + -23.386181287861 77.737447784990 342.542654177403 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.155136 -2.101029 -2.101029 4.046922 + 1 0 1 0 0.048950 3.504348 3.504348 -6.959747 + 1 0 0 1 -0.128706 -1.411339 -1.411339 2.693972 + + 2 2 0 0 -19.118230 -71.461977 -71.461977 123.805723 + 2 1 1 0 0.257485 -6.916829 -6.916829 14.091142 + 2 1 0 1 0.110573 -7.106734 -7.106734 14.324041 + 2 0 2 0 -19.375101 -60.781649 -60.781649 102.188196 + 2 0 1 1 -0.729385 24.415933 24.415933 -49.561252 + 2 0 0 2 -20.483002 -31.662986 -31.662986 42.842971 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.262796 -1.554855 0.371819 -0.002806 -0.000577 -0.000007 + 2 C 0.310425 -0.289064 0.263888 -0.000381 0.000995 0.001628 + 3 H -2.861541 -2.048691 -1.555233 0.000684 0.000628 -0.000586 + 4 H -3.691512 -0.263289 1.142757 -0.000502 0.000679 -0.001069 + 5 H -2.203068 -3.276786 1.510432 0.001117 0.000385 -0.000495 + 6 C 2.419710 -1.314703 1.194110 0.000067 -0.000554 0.000645 + 7 H 2.442197 -3.127470 2.163085 0.000794 -0.001978 0.000018 + 8 H 4.226602 -0.367083 0.934347 0.000500 0.001761 -0.002499 + 9 H -0.032654 1.657153 -3.224949 0.001576 -0.004303 0.002531 + 10 C 0.367236 2.144841 -1.251549 -0.001399 0.001210 -0.001633 + 11 H -1.062840 3.495427 -0.590789 0.000327 0.001406 0.000979 + 12 H 2.222282 3.053674 -1.155286 0.000023 0.000349 0.000489 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 4 energy= -156.372229 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 94.4 + Time prior to 1st pass: 94.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3724700600 -2.75D+02 3.59D-04 2.84D-04 94.4 + d= 0,ls=0.0,diis 2 -156.3725168283 -4.68D-05 1.47D-04 2.95D-05 94.5 + d= 0,ls=0.0,diis 3 -156.3725163922 4.36D-07 9.02D-05 3.31D-05 94.5 + d= 0,ls=0.0,diis 4 -156.3725205309 -4.14D-06 1.85D-05 2.00D-06 94.5 + d= 0,ls=0.0,diis 5 -156.3725207924 -2.61D-07 1.94D-06 1.66D-08 94.6 + + + Total DFT energy = -156.372520792388 + One electron energy = -444.326130945665 + Coulomb energy = 193.426145744383 + Exchange-Corr. energy = -24.582589308166 + Nuclear repulsion energy = 119.110053717060 + + Numeric. integr. density = 32.000002609867 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013043D+01 + MO Center= 1.7D-01, -1.6D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985533 2 C s 11 0.109942 2 C s + 15 -0.094540 2 C s 30 0.032831 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011364D+01 + MO Center= -1.1D+00, -6.7D-01, 1.3D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.946191 1 C s 40 -0.278654 10 C s + 2 0.108645 1 C s 6 -0.092965 1 C s + 45 0.034309 10 C s 41 -0.033996 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011269D+01 + MO Center= 8.3D-02, 9.8D-01, -6.0D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.945828 10 C s 1 0.277503 1 C s + 41 0.107264 10 C s 45 -0.087839 10 C s + 2 0.029484 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.010258D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985066 6 C s 26 0.106395 6 C s + 30 -0.080723 6 C s 15 0.025262 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.021678D-01 + MO Center= 1.1D-01, -1.3D-01, 6.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331879 2 C s 6 0.239933 1 C s + 45 0.240707 10 C s 30 0.199021 6 C s + 11 0.171072 2 C s 10 -0.161596 2 C s + 26 0.112994 6 C s 25 -0.102392 6 C s + 40 -0.100513 10 C s 41 0.099896 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.896305D-01 + MO Center= -5.2D-01, 1.3D-02, -1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.489435 1 C s 45 -0.431860 10 C s + 1 -0.160301 1 C s 2 0.151540 1 C s + 40 0.141237 10 C s 41 -0.133073 10 C s + 13 -0.101046 2 C py 23 0.097452 5 H s + 12 -0.092143 2 C px 19 0.090869 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782672D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415923 6 C s 45 -0.335746 10 C s + 6 -0.244340 1 C s 26 0.172229 6 C s + 25 -0.163362 6 C s 12 0.154840 2 C px + 40 0.109436 10 C s 41 -0.104881 10 C s + 34 0.094859 7 H s 15 0.092990 2 C s + + Vector 8 Occ=2.000000D+00 E=-5.190581D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466818 2 C s 30 -0.284209 6 C s + 6 -0.187492 1 C s 45 -0.184958 10 C s + 27 -0.178656 6 C px 3 0.140197 1 C px + 11 0.138867 2 C s 43 -0.138893 10 C py + 10 -0.134890 2 C s 34 -0.128072 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.508615D-01 + MO Center= 4.6D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.223434 6 C py 3 -0.172819 1 C px + 13 0.152047 2 C py 34 -0.152238 7 H s + 32 0.144508 6 C py 36 0.137176 8 H s + 12 0.127871 2 C px 42 0.128152 10 C px + 27 0.127003 6 C px 35 -0.122770 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.429659D-01 + MO Center= 1.2D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.199577 1 C py 27 0.190192 6 C px + 42 -0.179870 10 C px 12 -0.177364 2 C px + 23 -0.157690 5 H s 51 -0.145956 12 H s + 8 0.143161 1 C py 46 -0.132573 10 C px + 30 0.127157 6 C s 43 -0.124011 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.305727D-01 + MO Center= -5.5D-01, 2.1D-01, -3.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.212261 10 C pz 5 0.202874 1 C pz + 48 0.156445 10 C pz 9 0.148594 1 C pz + 38 -0.147609 9 H s 19 -0.137927 3 H s + 39 -0.135168 9 H s 43 0.133741 10 C py + 4 0.132564 1 C py 49 0.132373 11 H s + + Vector 12 Occ=2.000000D+00 E=-3.849035D-01 + MO Center= -7.4D-01, 2.0D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.246897 1 C pz 44 -0.226372 10 C pz + 9 0.197204 1 C pz 48 -0.180015 10 C pz + 19 -0.171355 3 H s 38 0.169786 9 H s + 20 -0.155828 3 H s 21 0.155305 4 H s + 39 0.152981 9 H s 43 -0.150697 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.697036D-01 + MO Center= -3.1D-02, -2.0D-01, 1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.226720 10 C px 4 0.200300 1 C py + 23 -0.180123 5 H s 46 0.176963 10 C px + 24 -0.169830 5 H s 51 0.161436 12 H s + 8 0.158829 1 C py 52 0.151920 12 H s + 28 -0.142628 6 C py 27 -0.135897 6 C px + + Vector 14 Occ=2.000000D+00 E=-3.650248D-01 + MO Center= 2.1D-02, 1.3D-01, -7.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.232409 2 C px 42 -0.203903 10 C px + 27 -0.198631 6 C px 3 -0.193841 1 C px + 46 -0.172809 10 C px 7 -0.149475 1 C px + 16 0.145538 2 C px 50 0.130719 11 H s + 51 -0.124240 12 H s 49 0.118312 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.326544D-01 + MO Center= 2.7D-01, -2.1D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.230814 2 C py 43 -0.215740 10 C py + 3 -0.201600 1 C px 47 -0.168940 10 C py + 17 0.159863 2 C py 4 -0.156211 1 C py + 7 -0.155743 1 C px 12 0.156368 2 C px + 35 0.151517 7 H s 37 -0.152164 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.414153D-01 + MO Center= 6.0D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332256 6 C pz 29 0.305971 6 C pz + 18 0.271787 2 C pz 14 0.263529 2 C pz + 32 0.178287 6 C py 28 0.165870 6 C py + 13 0.155048 2 C py 17 0.151461 2 C py + 39 0.127508 9 H s 20 0.126750 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.516338D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.556109 6 C pz 18 0.520278 2 C pz + 14 0.321168 2 C pz 17 0.312325 2 C py + 32 -0.303399 6 C py 20 0.295599 3 H s + 29 -0.296113 6 C pz 39 0.293917 9 H s + 22 -0.226315 4 H s 50 -0.213909 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.188509D-01 + MO Center= -1.8D-01, 4.4D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240493 1 C s 45 1.213748 10 C s + 52 -0.691280 12 H s 24 -0.665245 5 H s + 30 0.662544 6 C s 22 -0.645828 4 H s + 50 -0.629946 11 H s 20 -0.617815 3 H s + 39 -0.602519 9 H s 37 -0.554225 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.575577D-01 + MO Center= -6.8D-02, 2.7D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.845114 12 H s 46 0.815306 10 C px + 50 0.717651 11 H s 24 -0.680640 5 H s + 22 0.654042 4 H s 39 0.656058 9 H s + 37 -0.619660 8 H s 20 0.561067 3 H s + 8 -0.460404 1 C py 31 0.459378 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.657827D-01 + MO Center= 4.7D-01, -6.4D-01, 4.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.076165 7 H s 37 -0.827862 8 H s + 32 0.685524 6 C py 24 0.636587 5 H s + 8 0.556846 1 C py 6 0.519996 1 C s + 45 -0.489511 10 C s 22 -0.430396 4 H s + 20 -0.417934 3 H s 52 -0.373959 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.833599D-01 + MO Center= -6.4D-01, 5.2D-02, -2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.710998 1 C s 45 -1.566977 10 C s + 24 -0.896005 5 H s 20 -0.808494 3 H s + 39 0.770306 9 H s 50 0.743245 11 H s + 52 0.711323 12 H s 22 -0.704676 4 H s + 7 -0.277770 1 C px 37 0.276869 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.902142D-01 + MO Center= 4.7D-01, -2.6D-01, -7.0D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.390846 6 C s 37 -0.858622 8 H s + 45 -0.831397 10 C s 35 -0.824027 7 H s + 39 0.767688 9 H s 52 0.622501 12 H s + 22 -0.566810 4 H s 24 0.551227 5 H s + 20 0.527807 3 H s 8 0.479608 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.988339D-01 + MO Center= -3.3D-01, -2.2D-01, 1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.132714 6 C s 20 -0.888426 3 H s + 9 -0.857803 1 C pz 22 0.856316 4 H s + 35 -0.713336 7 H s 50 0.677006 11 H s + 37 -0.568643 8 H s 48 -0.559682 10 C pz + 45 -0.536754 10 C s 39 -0.509919 9 H s + + Vector 24 Occ=0.000000D+00 E= 2.053455D-01 + MO Center= -7.5D-01, 5.1D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.086455 11 H s 39 1.077771 9 H s + 20 -0.908307 3 H s 22 0.860708 4 H s + 48 0.842565 10 C pz 9 -0.701935 1 C pz + 47 0.579285 10 C py 8 -0.409130 1 C py + 44 0.214435 10 C pz 46 -0.212457 10 C px + + Vector 25 Occ=0.000000D+00 E= 2.343896D-01 + MO Center= 2.4D-01, -5.5D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.081015 12 H s 24 1.016544 5 H s + 46 0.860078 10 C px 37 0.739705 8 H s + 35 -0.693453 7 H s 8 0.655614 1 C py + 22 -0.594269 4 H s 50 0.518554 11 H s + 32 -0.456460 6 C py 39 0.457241 9 H s + + Vector 26 Occ=0.000000D+00 E= 2.474695D-01 + MO Center= -2.6D-01, -2.2D-02, -9.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.797368 2 C s 6 -1.147191 1 C s + 45 -1.014455 10 C s 7 -0.964845 1 C px + 47 0.903001 10 C py 30 -0.681302 6 C s + 16 -0.610171 2 C px 8 -0.531733 1 C py + 48 -0.467183 10 C pz 18 -0.343871 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.426455D-01 + MO Center= 2.9D-01, -1.8D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.767154 2 C py 7 1.264853 1 C px + 16 1.248332 2 C px 32 -1.153883 6 C py + 37 1.126297 8 H s 45 -1.095633 10 C s + 47 1.095605 10 C py 6 1.088316 1 C s + 35 -1.081867 7 H s 18 -0.784280 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.329966D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.854288 6 C s 16 -2.560919 2 C px + 31 -2.375492 6 C px 15 -2.317639 2 C s + 17 1.189412 2 C py 18 -1.185014 2 C pz + 32 1.177708 6 C py 33 -1.058945 6 C pz + 8 -0.842812 1 C py 46 0.799521 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.495231D-01 + MO Center= -3.7D-01, 7.4D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611562 10 C px 8 0.570416 1 C py + 42 0.465239 10 C px 4 -0.442006 1 C py + 9 -0.378227 1 C pz 23 0.368838 5 H s + 51 0.352228 12 H s 27 -0.318011 6 C px + 47 -0.279006 10 C py 5 0.273166 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.923918D-01 + MO Center= -3.0D-01, -4.5D-01, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.053368 1 C px 3 -0.679841 1 C px + 32 -0.613081 6 C py 16 0.542860 2 C px + 46 -0.453234 10 C px 47 0.414980 10 C py + 31 -0.402655 6 C px 48 -0.378626 10 C pz + 6 0.315323 1 C s 34 -0.300306 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.009581D-01 + MO Center= 3.3D-01, -7.5D-02, 2.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.775603 10 C py 29 -0.580472 6 C pz + 9 0.556472 1 C pz 33 0.498326 6 C pz + 43 -0.450604 10 C py 16 -0.413742 2 C px + 14 -0.387068 2 C pz 17 0.336930 2 C py + 15 0.319620 2 C s 7 -0.280001 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.107195D-01 + MO Center= 1.6D-01, 2.1D-01, -4.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.711406 10 C pz 47 0.707600 10 C py + 16 -0.679706 2 C px 15 0.661798 2 C s + 8 -0.600978 1 C py 7 -0.483330 1 C px + 43 -0.482802 10 C py 44 0.472045 10 C pz + 18 -0.444662 2 C pz 30 0.409662 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.674492D-01 + MO Center= -3.8D-01, 9.5D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.884272 10 C pz 9 0.859898 1 C pz + 8 0.561799 1 C py 44 0.532617 10 C pz + 47 -0.513663 10 C py 5 -0.506561 1 C pz + 19 0.340430 3 H s 38 -0.339897 9 H s + 4 -0.335737 1 C py 21 -0.308608 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.117461D-01 + MO Center= 7.0D-01, -3.6D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.809210 6 C pz 29 -0.710501 6 C pz + 32 0.497440 6 C py 28 -0.439931 6 C py + 17 -0.378602 2 C py 14 0.366336 2 C pz + 18 -0.349091 2 C pz 16 0.312661 2 C px + 48 -0.302382 10 C pz 13 0.259097 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.385995D-01 + MO Center= 1.9D-01, -2.2D-01, 1.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.995480 2 C py 47 0.748388 10 C py + 13 -0.648364 2 C py 16 0.577601 2 C px + 7 0.569476 1 C px 48 -0.490511 10 C pz + 34 0.469883 7 H s 8 0.463543 1 C py + 18 -0.391598 2 C pz 23 0.370804 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.489642D-01 + MO Center= 1.1D+00, -5.8D-01, 5.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.661490 8 H s 31 -0.612981 6 C px + 7 -0.587037 1 C px 12 0.529075 2 C px + 34 0.507036 7 H s 30 -0.484316 6 C s + 27 0.462673 6 C px 46 -0.369648 10 C px + 16 -0.334944 2 C px 17 -0.323970 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.953067D-01 + MO Center= -6.2D-02, -2.9D-02, 4.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.432027 2 C px 18 1.383526 2 C pz + 30 -1.223111 6 C s 9 -1.000786 1 C pz + 46 -0.868540 10 C px 6 0.722117 1 C s + 45 0.723270 10 C s 48 -0.628053 10 C pz + 24 0.520097 5 H s 52 0.513984 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.325120D-01 + MO Center= -1.4D-01, -2.3D-03, -9.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.081983 1 C py 16 1.066344 2 C px + 48 1.002906 10 C pz 17 -0.965087 2 C py + 9 0.843255 1 C pz 46 -0.812427 10 C px + 18 -0.727810 2 C pz 30 -0.725303 6 C s + 47 0.723647 10 C py 50 -0.687867 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.713859D-01 + MO Center= -5.8D-01, 1.5D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.972674 2 C px 30 -0.809797 6 C s + 18 0.597522 2 C pz 8 0.495682 1 C py + 17 -0.494682 2 C py 19 0.495413 3 H s + 38 0.488114 9 H s 21 0.480443 4 H s + 46 -0.476423 10 C px 49 0.477208 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.922827D-01 + MO Center= 1.6D-01, -9.6D-02, 1.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319978 10 C px 17 -1.042237 2 C py + 8 0.879490 1 C py 16 -0.809531 2 C px + 52 -0.785750 12 H s 24 0.745976 5 H s + 9 -0.738456 1 C pz 6 -0.722274 1 C s + 35 0.718046 7 H s 37 -0.705664 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042397D+00 + MO Center= -6.1D-01, 1.3D-01, -3.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.764414 3 H s 18 0.690813 2 C pz + 50 -0.623915 11 H s 19 -0.603123 3 H s + 39 0.593725 9 H s 38 -0.543195 9 H s + 49 0.524555 11 H s 21 0.502160 4 H s + 22 -0.489320 4 H s 33 -0.430963 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051556D+00 + MO Center= 7.5D-01, -5.0D-01, 4.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.434902 6 C py 35 1.265022 7 H s + 37 -1.215015 8 H s 31 0.853799 6 C px + 46 -0.789874 10 C px 28 -0.716724 6 C py + 22 0.666324 4 H s 8 -0.597158 1 C py + 33 -0.561503 6 C pz 52 0.514492 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079265D+00 + MO Center= -8.5D-01, 3.4D-01, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.051606 9 H s 20 1.000857 3 H s + 50 0.886385 11 H s 22 -0.841130 4 H s + 38 0.664198 9 H s 19 -0.601181 3 H s + 9 0.578029 1 C pz 48 -0.543073 10 C pz + 49 -0.530827 11 H s 21 0.493839 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087771D+00 + MO Center= -1.8D-01, -1.8D-01, 1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.823832 5 H s 51 -0.709458 12 H s + 24 -0.657997 5 H s 32 -0.554349 6 C py + 52 0.515670 12 H s 17 -0.480794 2 C py + 16 -0.456808 2 C px 31 -0.448160 6 C px + 46 0.427171 10 C px 7 -0.395431 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110633D+00 + MO Center= 3.8D-01, -1.2D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.929129 5 H s 52 0.932419 12 H s + 51 -0.795427 12 H s 23 -0.706004 5 H s + 31 0.687516 6 C px 37 -0.673087 8 H s + 35 -0.603725 7 H s 27 -0.418419 6 C px + 30 0.393360 6 C s 6 -0.379437 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146838D+00 + MO Center= -6.4D-01, 3.6D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.862964 12 H s 47 -0.819130 10 C py + 8 -0.772861 1 C py 24 -0.738439 5 H s + 46 -0.624308 10 C px 45 -0.558217 10 C s + 6 0.553783 1 C s 50 0.531521 11 H s + 49 -0.504885 11 H s 21 0.491934 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.163655D+00 + MO Center= 1.8D-01, -2.1D-01, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.709029 2 C px 30 -1.637534 6 C s + 31 1.383522 6 C px 17 -1.356426 2 C py + 18 1.287332 2 C pz 15 0.719754 2 C s + 35 -0.719947 7 H s 45 0.712256 10 C s + 37 -0.699808 8 H s 32 -0.678327 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.424687D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.304003 6 C s 26 -1.253797 6 C s + 11 -0.929083 2 C s 15 0.879438 2 C s + 16 -0.813214 2 C px 37 -0.610230 8 H s + 35 -0.588238 7 H s 41 -0.541078 10 C s + 2 -0.536678 1 C s 45 0.524357 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509827D+00 + MO Center= 6.4D-01, -4.3D-01, 4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.044649 2 C py 32 -2.228995 6 C py + 16 2.176646 2 C px 45 -1.442702 10 C s + 31 -1.381474 6 C px 18 -1.317427 2 C pz + 6 1.289675 1 C s 33 0.998107 6 C pz + 7 0.837752 1 C px 35 -0.781171 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742431D+00 + MO Center= 4.5D-01, -2.4D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.673964 6 C s 6 -2.007395 1 C s + 45 -1.834296 10 C s 16 -1.759862 2 C px + 15 -1.744450 2 C s 26 -1.300992 6 C s + 41 0.973598 10 C s 2 0.931542 1 C s + 31 -0.868430 6 C px 11 0.704680 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911313D+00 + MO Center= 5.9D-02, -6.6D-02, 3.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.948806 2 C s 45 -2.764747 10 C s + 6 -2.555539 1 C s 30 -2.206139 6 C s + 11 -1.631094 2 C s 41 0.980852 10 C s + 2 0.912649 1 C s 7 -0.597512 1 C px + 31 0.576407 6 C px 26 0.493436 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.035012D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.100345 1 C s 45 -3.918518 10 C s + 17 2.154946 2 C py 16 1.606533 2 C px + 2 -1.524496 1 C s 41 1.464274 10 C s + 18 -0.924357 2 C pz 32 -0.866003 6 C py + 7 0.761153 1 C px 47 0.704789 10 C py + + + center of mass + -------------- + x = 0.16106506 y = -0.23301459 z = 0.10342941 + + moments of inertia (a.u.) + ------------------ + 215.104329891438 -22.435346188428 -23.640077584353 + -22.435346188428 252.375666965897 78.453717513278 + -23.640077584353 78.453717513278 342.805361485513 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156358 -2.091216 -2.091216 4.026075 + 1 0 1 0 0.052714 3.500229 3.500229 -6.947744 + 1 0 0 1 -0.123792 -1.319249 -1.319249 2.514706 + + 2 2 0 0 -19.123100 -71.460025 -71.460025 123.796950 + 2 1 1 0 0.248948 -6.904930 -6.904930 14.058808 + 2 1 0 1 0.131390 -7.171909 -7.171909 14.475209 + 2 0 2 0 -19.382562 -60.870030 -60.870030 102.357499 + 2 0 1 1 -0.755465 24.615500 24.615500 -49.986465 + 2 0 0 2 -20.469628 -31.891402 -31.891402 43.313176 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.262690 -1.557801 0.370692 -0.003543 -0.000961 0.000293 + 2 C 0.314063 -0.294253 0.247240 -0.000126 0.001000 0.001917 + 3 H -2.879339 -2.033796 -1.554993 0.000871 0.000756 -0.000714 + 4 H -3.677564 -0.264912 1.166211 -0.000471 0.000937 -0.000911 + 5 H -2.195166 -3.288149 1.497636 0.001165 0.000075 -0.000296 + 6 C 2.420413 -1.312751 1.197778 0.000490 -0.000774 0.001623 + 7 H 2.438167 -3.125920 2.171931 0.000829 -0.002999 0.000294 + 8 H 4.229709 -0.364457 0.944466 0.000999 0.002075 -0.002435 + 9 H -0.087847 1.702841 -3.240913 0.000800 -0.002650 0.001701 + 10 C 0.363441 2.146622 -1.267397 -0.001563 0.001506 -0.002690 + 11 H -1.044123 3.501774 -0.567982 -0.000022 0.000996 0.000413 + 12 H 2.230876 3.033972 -1.191530 0.000572 0.000039 0.000806 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 5 energy= -156.372521 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 94.8 + Time prior to 1st pass: 94.8 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3726815828 -2.75D+02 3.31D-04 2.35D-04 94.9 + d= 0,ls=0.0,diis 2 -156.3727176494 -3.61D-05 1.49D-04 3.30D-05 94.9 + d= 0,ls=0.0,diis 3 -156.3727177645 -1.15D-07 8.95D-05 3.19D-05 95.0 + d= 0,ls=0.0,diis 4 -156.3727217313 -3.97D-06 1.88D-05 2.17D-06 95.0 + d= 0,ls=0.0,diis 5 -156.3727220144 -2.83D-07 1.77D-06 1.09D-08 95.1 + + + Total DFT energy = -156.372722014407 + One electron energy = -444.251482075765 + Coulomb energy = 193.388156002577 + Exchange-Corr. energy = -24.581385481976 + Nuclear repulsion energy = 119.071989540756 + + Numeric. integr. density = 32.000002422595 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013052D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985531 2 C s 11 0.109922 2 C s + 15 -0.094457 2 C s 30 0.032834 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011365D+01 + MO Center= -1.0D+00, -5.9D-01, 9.3D-02, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.926588 1 C s 40 -0.338345 10 C s + 2 0.106539 1 C s 6 -0.091520 1 C s + 41 -0.040754 10 C s 45 0.039820 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011285D+01 + MO Center= 3.0D-02, 9.1D-01, -5.7D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.926156 10 C s 1 0.337219 1 C s + 41 0.104886 10 C s 45 -0.085545 10 C s + 2 0.036349 1 C s 6 -0.025036 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.010272D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985064 6 C s 26 0.106389 6 C s + 30 -0.080722 6 C s 15 0.025273 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.019410D-01 + MO Center= 1.1D-01, -1.3D-01, 6.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331518 2 C s 6 0.240110 1 C s + 45 0.240680 10 C s 30 0.199468 6 C s + 11 0.171110 2 C s 10 -0.161562 2 C s + 26 0.113080 6 C s 25 -0.102491 6 C s + 40 -0.100345 10 C s 1 -0.099226 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.895593D-01 + MO Center= -5.1D-01, 3.0D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.485905 1 C s 45 -0.436505 10 C s + 1 -0.159128 1 C s 2 0.150410 1 C s + 40 0.142763 10 C s 41 -0.134553 10 C s + 13 -0.102200 2 C py 23 0.096925 5 H s + 12 -0.089900 2 C px 19 0.090046 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782178D-01 + MO Center= 4.5D-01, -1.7D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416219 6 C s 45 -0.329928 10 C s + 6 -0.251320 1 C s 26 0.172377 6 C s + 25 -0.163474 6 C s 12 0.155784 2 C px + 40 0.107577 10 C s 41 -0.103149 10 C s + 34 0.094797 7 H s 15 0.092923 2 C s + + Vector 8 Occ=2.000000D+00 E=-5.189533D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466800 2 C s 30 -0.284126 6 C s + 6 -0.187174 1 C s 45 -0.185013 10 C s + 27 -0.178369 6 C px 3 0.139986 1 C px + 11 0.138958 2 C s 43 -0.138778 10 C py + 10 -0.134948 2 C s 34 -0.127872 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.508596D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222103 6 C py 3 -0.172557 1 C px + 13 0.152812 2 C py 34 -0.151449 7 H s + 32 0.143744 6 C py 36 0.138082 8 H s + 27 0.129713 6 C px 42 0.127079 10 C px + 12 0.125850 2 C px 35 -0.122264 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.428234D-01 + MO Center= 1.3D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.199660 1 C py 27 0.188496 6 C px + 42 -0.182000 10 C px 12 -0.178884 2 C px + 23 -0.157339 5 H s 51 -0.146714 12 H s + 8 0.143186 1 C py 46 -0.134145 10 C px + 30 0.127426 6 C s 24 -0.122633 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.304671D-01 + MO Center= -5.5D-01, 2.1D-01, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.212752 10 C pz 5 0.204555 1 C pz + 48 0.156814 10 C pz 9 0.149951 1 C pz + 38 -0.145770 9 H s 19 -0.137692 3 H s + 39 -0.133621 9 H s 49 0.134101 11 H s + 21 0.132419 4 H s 43 0.132934 10 C py + + Vector 12 Occ=2.000000D+00 E=-3.849303D-01 + MO Center= -7.5D-01, 2.1D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.245074 1 C pz 44 -0.228754 10 C pz + 9 0.195732 1 C pz 48 -0.182133 10 C pz + 19 -0.169346 3 H s 38 0.168389 9 H s + 21 0.157315 4 H s 20 -0.153901 3 H s + 39 0.151837 9 H s 49 -0.149184 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.697279D-01 + MO Center= -8.1D-03, -1.8D-01, 9.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.230672 10 C px 4 0.198840 1 C py + 46 0.180335 10 C px 23 -0.178749 5 H s + 24 -0.168504 5 H s 51 0.164458 12 H s + 8 0.157504 1 C py 52 0.154793 12 H s + 28 -0.145660 6 C py 5 -0.134292 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.649829D-01 + MO Center= 3.3D-03, 9.4D-02, -6.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.232193 2 C px 27 -0.200624 6 C px + 42 -0.198536 10 C px 3 -0.195849 1 C px + 46 -0.168597 10 C px 7 -0.151176 1 C px + 16 0.145547 2 C px 50 0.126560 11 H s + 51 -0.120053 12 H s 49 0.113965 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.326316D-01 + MO Center= 2.7D-01, -2.1D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.230276 2 C py 43 -0.217471 10 C py + 3 -0.202991 1 C px 47 -0.170477 10 C py + 17 0.159684 2 C py 7 -0.156859 1 C px + 12 0.157299 2 C px 4 -0.154691 1 C py + 37 -0.152011 8 H s 35 0.151176 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.414993D-01 + MO Center= 6.0D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330354 6 C pz 29 0.304342 6 C pz + 18 0.270306 2 C pz 14 0.263288 2 C pz + 32 0.180696 6 C py 28 0.167743 6 C py + 13 0.155629 2 C py 17 0.152885 2 C py + 20 0.126154 3 H s 39 0.126606 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.528196D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.553855 6 C pz 18 0.521114 2 C pz + 14 0.320709 2 C pz 17 0.312717 2 C py + 32 -0.307025 6 C py 29 -0.295567 6 C pz + 20 0.288124 3 H s 39 0.286533 9 H s + 22 -0.232949 4 H s 50 -0.222878 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.187517D-01 + MO Center= -1.7D-01, 3.9D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.236627 1 C s 45 1.214762 10 C s + 52 -0.692601 12 H s 24 -0.667994 5 H s + 30 0.665763 6 C s 22 -0.639747 4 H s + 50 -0.626263 11 H s 20 -0.617437 3 H s + 39 -0.603713 9 H s 37 -0.552355 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.573599D-01 + MO Center= -8.3D-02, 2.5D-01, -1.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.836183 12 H s 46 0.815843 10 C px + 50 0.712618 11 H s 24 -0.684092 5 H s + 39 0.663565 9 H s 22 0.648907 4 H s + 37 -0.608520 8 H s 20 0.578359 3 H s + 8 -0.465588 1 C py 31 0.455496 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.655564D-01 + MO Center= 4.9D-01, -6.2D-01, 4.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.065030 7 H s 37 -0.843410 8 H s + 32 0.682624 6 C py 24 0.632123 5 H s + 8 0.554220 1 C py 6 0.512964 1 C s + 45 -0.485805 10 C s 22 -0.420046 4 H s + 20 -0.414327 3 H s 52 -0.388863 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.832632D-01 + MO Center= -6.4D-01, 7.9D-02, -2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.705377 1 C s 45 -1.581999 10 C s + 24 -0.880773 5 H s 20 -0.796528 3 H s + 39 0.771564 9 H s 50 0.748030 11 H s + 22 -0.722887 4 H s 52 0.722274 12 H s + 7 -0.283269 1 C px 47 -0.279354 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.911221D-01 + MO Center= 5.1D-01, -3.0D-01, 4.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.436196 6 C s 37 -0.870243 8 H s + 35 -0.852359 7 H s 45 -0.811450 10 C s + 39 0.725959 9 H s 52 0.630393 12 H s + 24 0.576098 5 H s 22 -0.536814 4 H s + 20 0.522084 3 H s 6 -0.496855 1 C s + + Vector 23 Occ=0.000000D+00 E= 1.981155D-01 + MO Center= -3.3D-01, -1.4D-01, 7.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.091421 6 C s 20 -0.865088 3 H s + 22 0.849899 4 H s 9 -0.842578 1 C pz + 50 0.725179 11 H s 35 -0.683165 7 H s + 48 -0.605168 10 C pz 39 -0.570812 9 H s + 37 -0.557584 8 H s 45 -0.516587 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.051680D-01 + MO Center= -8.0D-01, 4.8D-01, -5.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.063600 9 H s 50 -1.065728 11 H s + 20 -0.931302 3 H s 22 0.895083 4 H s + 48 0.834707 10 C pz 9 -0.725563 1 C pz + 47 0.557822 10 C py 8 -0.428928 1 C py + 44 0.212993 10 C pz 46 -0.203036 10 C px + + Vector 25 Occ=0.000000D+00 E= 2.345098D-01 + MO Center= 2.4D-01, -7.5D-02, 9.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.081195 12 H s 24 1.023512 5 H s + 46 0.866455 10 C px 37 0.742687 8 H s + 35 -0.695098 7 H s 8 0.641607 1 C py + 22 -0.573982 4 H s 50 0.510381 11 H s + 39 0.468508 9 H s 7 -0.461876 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.469508D-01 + MO Center= -2.6D-01, -1.4D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.795453 2 C s 6 -1.139109 1 C s + 45 -1.025711 10 C s 7 -0.951641 1 C px + 47 0.906168 10 C py 30 -0.675867 6 C s + 16 -0.609564 2 C px 8 -0.544342 1 C py + 48 -0.475872 10 C pz 18 -0.333638 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.423467D-01 + MO Center= 2.9D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.766564 2 C py 7 1.265723 1 C px + 16 1.246274 2 C px 32 -1.150970 6 C py + 37 1.122915 8 H s 45 -1.094509 10 C s + 6 1.088935 1 C s 47 1.092293 10 C py + 35 -1.085604 7 H s 18 -0.785006 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.334999D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.848942 6 C s 16 -2.549800 2 C px + 31 -2.370664 6 C px 15 -2.319668 2 C s + 18 -1.195749 2 C pz 17 1.188247 2 C py + 32 1.166750 6 C py 33 -1.080506 6 C pz + 8 -0.838607 1 C py 46 0.799723 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.493955D-01 + MO Center= -3.7D-01, 7.7D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.618545 10 C px 8 0.575258 1 C py + 42 0.468191 10 C px 4 -0.444373 1 C py + 9 -0.375960 1 C pz 23 0.367786 5 H s + 51 0.353182 12 H s 27 -0.313739 6 C px + 5 0.272878 1 C pz 47 -0.274222 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.928737D-01 + MO Center= -2.7D-01, -3.9D-01, 1.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.033543 1 C px 3 -0.664717 1 C px + 32 -0.612603 6 C py 16 0.506518 2 C px + 47 0.462598 10 C py 46 -0.446003 10 C px + 31 -0.407797 6 C px 48 -0.389385 10 C pz + 43 -0.311683 10 C py 34 -0.302642 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.014767D-01 + MO Center= 3.3D-01, -1.3D-01, 5.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.719835 10 C py 29 -0.583031 6 C pz + 9 0.554094 1 C pz 33 0.495934 6 C pz + 43 -0.417851 10 C py 14 -0.400942 2 C pz + 16 -0.391968 2 C px 7 -0.302796 1 C px + 17 0.301381 2 C py 15 0.297967 2 C s + + Vector 32 Occ=0.000000D+00 E= 7.098210D-01 + MO Center= 1.3D-01, 2.1D-01, -5.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.733804 10 C py 16 -0.713683 2 C px + 48 -0.699570 10 C pz 15 0.677392 2 C s + 8 -0.604822 1 C py 7 -0.517450 1 C px + 43 -0.496003 10 C py 44 0.464353 10 C pz + 18 -0.453762 2 C pz 30 0.427106 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.675287D-01 + MO Center= -3.8D-01, 8.8D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.883743 10 C pz 9 0.867087 1 C pz + 8 0.556765 1 C py 44 0.528183 10 C pz + 47 -0.517214 10 C py 5 -0.509518 1 C pz + 19 0.337309 3 H s 38 -0.335402 9 H s + 4 -0.330763 1 C py 21 -0.312355 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.122145D-01 + MO Center= 7.1D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.816434 6 C pz 29 -0.713669 6 C pz + 32 0.498119 6 C py 28 -0.438372 6 C py + 18 -0.385126 2 C pz 14 0.381249 2 C pz + 17 -0.364055 2 C py 48 -0.280539 10 C pz + 16 0.273870 2 C px 13 0.258784 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.388510D-01 + MO Center= 1.6D-01, -2.0D-01, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.996373 2 C py 47 0.754895 10 C py + 13 -0.646081 2 C py 16 0.589601 2 C px + 7 0.579217 1 C px 48 -0.481503 10 C pz + 8 0.470684 1 C py 34 0.455646 7 H s + 18 -0.404611 2 C pz 23 0.375140 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.484535D-01 + MO Center= 1.1D+00, -6.0D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.665803 8 H s 31 -0.619212 6 C px + 7 -0.573279 1 C px 12 0.520780 2 C px + 34 0.519155 7 H s 30 -0.488107 6 C s + 27 0.466266 6 C px 46 -0.367478 10 C px + 16 -0.318712 2 C px 17 -0.307656 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.967200D-01 + MO Center= -7.0D-02, -2.0D-02, 2.4D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.523490 2 C px 18 1.311164 2 C pz + 30 -1.291344 6 C s 9 -0.950211 1 C pz + 46 -0.938215 10 C px 6 0.747067 1 C s + 45 0.740347 10 C s 48 -0.578568 10 C pz + 8 0.549523 1 C py 24 0.541458 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.309679D-01 + MO Center= -1.4D-01, -8.5D-03, -9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.056500 10 C pz 8 1.030526 1 C py + 16 0.943845 2 C px 17 -0.938530 2 C py + 9 0.922366 1 C pz 18 -0.833632 2 C pz + 47 0.735799 10 C py 46 -0.729120 10 C px + 50 -0.666745 11 H s 22 -0.650745 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.710071D-01 + MO Center= -5.8D-01, 1.6D-01, -3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.979252 2 C px 30 -0.809135 6 C s + 18 0.579879 2 C pz 19 0.493253 3 H s + 8 0.488469 1 C py 17 -0.490106 2 C py + 38 0.488039 9 H s 46 -0.489806 10 C px + 21 0.481149 4 H s 49 0.480802 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.919194D-01 + MO Center= 1.5D-01, -1.1D-01, 2.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.317395 10 C px 17 -1.046644 2 C py + 8 0.894823 1 C py 16 -0.792530 2 C px + 52 -0.775693 12 H s 24 0.748311 5 H s + 9 -0.729199 1 C pz 6 -0.715920 1 C s + 35 0.715746 7 H s 37 -0.705665 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042845D+00 + MO Center= -6.6D-01, 1.5D-01, -3.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.757990 3 H s 18 0.690006 2 C pz + 50 -0.629570 11 H s 19 -0.605423 3 H s + 39 0.593755 9 H s 38 -0.544362 9 H s + 49 0.533653 11 H s 22 -0.526876 4 H s + 21 0.518580 4 H s 33 -0.413904 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051374D+00 + MO Center= 8.1D-01, -5.1D-01, 4.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.450142 6 C py 35 1.278840 7 H s + 37 -1.239825 8 H s 31 0.887306 6 C px + 46 -0.789199 10 C px 28 -0.723766 6 C py + 22 0.622014 4 H s 8 -0.595890 1 C py + 33 -0.579636 6 C pz 52 0.499458 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079086D+00 + MO Center= -8.9D-01, 3.7D-01, -6.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.039601 9 H s 20 0.993961 3 H s + 50 0.907538 11 H s 22 -0.865434 4 H s + 38 0.652644 9 H s 19 -0.596525 3 H s + 9 0.584427 1 C pz 48 -0.555492 10 C pz + 49 -0.548847 11 H s 21 0.512884 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087206D+00 + MO Center= -1.5D-01, -1.4D-01, 9.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.812453 5 H s 51 -0.731929 12 H s + 24 -0.649201 5 H s 52 0.549270 12 H s + 32 -0.535874 6 C py 17 -0.491151 2 C py + 16 -0.453635 2 C px 31 -0.426276 6 C px + 46 0.414522 10 C px 7 -0.385139 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110086D+00 + MO Center= 3.5D-01, -1.6D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.938317 5 H s 52 0.938024 12 H s + 51 -0.787396 12 H s 23 -0.724014 5 H s + 31 0.686168 6 C px 37 -0.668994 8 H s + 35 -0.599062 7 H s 27 -0.417106 6 C px + 30 0.388283 6 C s 6 -0.363581 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146154D+00 + MO Center= -6.5D-01, 3.4D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.856416 12 H s 47 -0.800317 10 C py + 8 -0.778560 1 C py 24 -0.749452 5 H s + 46 -0.629883 10 C px 6 0.554699 1 C s + 45 -0.557146 10 C s 50 0.516902 11 H s + 49 -0.500226 11 H s 21 0.490908 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.163376D+00 + MO Center= 2.1D-01, -2.2D-01, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.709948 2 C px 30 -1.635836 6 C s + 31 1.386501 6 C px 17 -1.349356 2 C py + 18 1.303728 2 C pz 35 -0.726252 7 H s + 15 0.721914 2 C s 37 -0.708015 8 H s + 45 0.708371 10 C s 32 -0.679615 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.424211D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.302160 6 C s 26 -1.252842 6 C s + 11 -0.929943 2 C s 15 0.879598 2 C s + 16 -0.810789 2 C px 37 -0.607894 8 H s + 35 -0.589449 7 H s 41 -0.540470 10 C s + 2 -0.536720 1 C s 45 0.519792 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511219D+00 + MO Center= 6.4D-01, -4.3D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.045467 2 C py 32 -2.219224 6 C py + 16 2.170951 2 C px 45 -1.421813 10 C s + 31 -1.400280 6 C px 18 -1.325793 2 C pz + 6 1.294066 1 C s 33 0.995734 6 C pz + 7 0.843466 1 C px 35 -0.774290 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.741731D+00 + MO Center= 4.5D-01, -2.5D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.678817 6 C s 6 -1.988228 1 C s + 45 -1.845643 10 C s 15 -1.748823 2 C s + 16 -1.738609 2 C px 26 -1.303110 6 C s + 41 0.969978 10 C s 2 0.932004 1 C s + 31 -0.881455 6 C px 11 0.706729 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.912040D+00 + MO Center= 5.4D-02, -7.6D-02, 2.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.945199 2 C s 45 -2.741719 10 C s + 6 -2.582597 1 C s 30 -2.203681 6 C s + 11 -1.629039 2 C s 41 0.974028 10 C s + 2 0.924884 1 C s 7 -0.601808 1 C px + 31 0.579718 6 C px 52 0.495355 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035429D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.087246 1 C s 45 -3.945533 10 C s + 17 2.172380 2 C py 16 1.608532 2 C px + 2 -1.517162 1 C s 41 1.470406 10 C s + 18 -0.938262 2 C pz 32 -0.873918 6 C py + 7 0.761785 1 C px 47 0.711009 10 C py + + + center of mass + -------------- + x = 0.16172775 y = -0.23357100 z = 0.09901825 + + moments of inertia (a.u.) + ------------------ + 215.636499087233 -22.510234712506 -23.742059901087 + -22.510234712506 252.529651831010 78.764865241676 + -23.742059901087 78.764865241676 342.772101434535 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157716 -2.097616 -2.097616 4.037516 + 1 0 1 0 0.057317 3.504465 3.504465 -6.951612 + 1 0 0 1 -0.115389 -1.264289 -1.264289 2.413189 + + 2 2 0 0 -19.128808 -71.395134 -71.395134 123.661460 + 2 1 1 0 0.257092 -6.928479 -6.928479 14.114051 + 2 1 0 1 0.147480 -7.199331 -7.199331 14.546143 + 2 0 2 0 -19.397804 -60.924009 -60.924009 102.450215 + 2 0 1 1 -0.762599 24.699526 24.699526 -50.161652 + 2 0 0 2 -20.450591 -31.999940 -31.999940 43.549288 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260892 -1.559810 0.369020 -0.003750 -0.001119 0.000320 + 2 C 0.317731 -0.299137 0.231353 -0.000048 0.000943 0.001628 + 3 H -2.902535 -2.019826 -1.552213 0.000773 0.000694 -0.000742 + 4 H -3.660661 -0.268340 1.193398 -0.000299 0.000994 -0.000757 + 5 H -2.184414 -3.298086 1.483714 0.001175 -0.000001 -0.000214 + 6 C 2.419697 -1.312266 1.198508 0.000705 -0.000887 0.001632 + 7 H 2.425514 -3.118840 2.185988 0.000579 -0.003053 0.000528 + 8 H 4.231800 -0.364591 0.959741 0.001232 0.002174 -0.002179 + 9 H -0.134893 1.730889 -3.243279 0.000640 -0.002312 0.001341 + 10 C 0.362994 2.148445 -1.274923 -0.001644 0.001882 -0.003110 + 11 H -1.016437 3.509945 -0.531538 -0.000154 0.000814 0.000648 + 12 H 2.241957 3.013845 -1.226371 0.000791 -0.000130 0.000905 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 6 energy= -156.372722 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 95.4 + Time prior to 1st pass: 95.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3728787913 -2.75D+02 2.80D-04 1.64D-04 95.4 + d= 0,ls=0.0,diis 2 -156.3729021764 -2.34D-05 1.37D-04 3.02D-05 95.5 + d= 0,ls=0.0,diis 3 -156.3729027432 -5.67D-07 8.08D-05 2.52D-05 95.5 + d= 0,ls=0.0,diis 4 -156.3729058802 -3.14D-06 1.71D-05 1.91D-06 95.5 + d= 0,ls=0.0,diis 5 -156.3729061276 -2.47D-07 1.58D-06 6.66D-09 95.6 + + + Total DFT energy = -156.372906127631 + One electron energy = -444.238482317011 + Coulomb energy = 193.381628998058 + Exchange-Corr. energy = -24.581441534016 + Nuclear repulsion energy = 119.065388725338 + + Numeric. integr. density = 32.000000152856 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013051D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985528 2 C s 11 0.109912 2 C s + 15 -0.094445 2 C s 30 0.032865 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011359D+01 + MO Center= -9.5D-01, -4.8D-01, 3.7D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.893621 1 C s 40 -0.417882 10 C s + 2 0.102950 1 C s 6 -0.088965 1 C s + 41 -0.049742 10 C s 45 0.047124 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011292D+01 + MO Center= -5.5D-02, 7.8D-01, -5.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.893096 10 C s 1 0.416797 1 C s + 41 0.100937 10 C s 45 -0.081834 10 C s + 2 0.045513 1 C s 6 -0.032887 1 C s + 10 0.025626 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010270D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985065 6 C s 26 0.106389 6 C s + 30 -0.080737 6 C s 15 0.025264 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.018933D-01 + MO Center= 1.2D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331448 2 C s 6 0.240171 1 C s + 45 0.240575 10 C s 30 0.199652 6 C s + 11 0.171196 2 C s 10 -0.161589 2 C s + 26 0.113186 6 C s 25 -0.102591 6 C s + 40 -0.100175 10 C s 1 -0.099313 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.895985D-01 + MO Center= -5.0D-01, 4.9D-02, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.481646 1 C s 45 -0.441703 10 C s + 1 -0.157729 1 C s 2 0.149075 1 C s + 40 0.144495 10 C s 41 -0.136249 10 C s + 13 -0.103708 2 C py 23 0.096285 5 H s + 51 -0.090118 12 H s 19 0.089067 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.781899D-01 + MO Center= 4.4D-01, -1.9D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416512 6 C s 45 -0.323000 10 C s + 6 -0.259341 1 C s 26 0.172535 6 C s + 25 -0.163611 6 C s 12 0.156889 2 C px + 40 0.105368 10 C s 41 -0.101093 10 C s + 34 0.094795 7 H s 36 0.093573 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.190393D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466557 2 C s 30 -0.283972 6 C s + 6 -0.186884 1 C s 45 -0.185186 10 C s + 27 -0.178009 6 C px 3 0.139814 1 C px + 11 0.139003 2 C s 43 -0.138898 10 C py + 10 -0.134947 2 C s 34 -0.127572 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.509122D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.220399 6 C py 3 -0.172498 1 C px + 13 0.154175 2 C py 34 -0.150280 7 H s + 32 0.142670 6 C py 36 0.139175 8 H s + 27 0.133067 6 C px 42 0.125070 10 C px + 12 0.123424 2 C px 35 -0.121451 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.427970D-01 + MO Center= 1.4D-01, -1.9D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.199268 1 C py 27 0.186656 6 C px + 42 -0.184628 10 C px 12 -0.181324 2 C px + 23 -0.156453 5 H s 51 -0.147636 12 H s + 8 0.142843 1 C py 46 -0.136031 10 C px + 30 0.127443 6 C s 16 -0.121256 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.303766D-01 + MO Center= -5.6D-01, 2.1D-01, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.213293 10 C pz 5 0.206210 1 C pz + 48 0.157218 10 C pz 9 0.151315 1 C pz + 38 -0.143996 9 H s 19 -0.137304 3 H s + 49 0.135458 11 H s 21 0.133433 4 H s + 14 0.132154 2 C pz 39 -0.132130 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.849403D-01 + MO Center= -7.5D-01, 2.2D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.243431 1 C pz 44 -0.230730 10 C pz + 9 0.194445 1 C pz 48 -0.183948 10 C pz + 19 -0.167470 3 H s 38 0.166722 9 H s + 21 0.158989 4 H s 20 -0.152124 3 H s + 49 -0.152120 11 H s 39 0.150455 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.696828D-01 + MO Center= 6.0D-03, -1.7D-01, 8.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233290 10 C px 4 0.198015 1 C py + 46 0.182598 10 C px 23 -0.178077 5 H s + 24 -0.167904 5 H s 51 0.166612 12 H s + 8 0.156759 1 C py 52 0.156918 12 H s + 28 -0.147729 6 C py 5 -0.134423 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.648833D-01 + MO Center= -1.1D-02, 6.6D-02, -6.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.231718 2 C px 27 -0.201616 6 C px + 3 -0.197628 1 C px 42 -0.194627 10 C px + 46 -0.165530 10 C px 7 -0.152698 1 C px + 16 0.145357 2 C px 50 0.122716 11 H s + 51 -0.117069 12 H s 31 -0.110617 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.328025D-01 + MO Center= 2.7D-01, -2.1D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.229872 2 C py 43 -0.219006 10 C py + 3 -0.203864 1 C px 47 -0.171724 10 C py + 17 0.159489 2 C py 7 -0.157399 1 C px + 12 0.157681 2 C px 4 -0.153259 1 C py + 35 0.151358 7 H s 37 -0.152035 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.415572D-01 + MO Center= 6.0D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328174 6 C pz 29 0.302470 6 C pz + 18 0.268879 2 C pz 14 0.263155 2 C pz + 32 0.183241 6 C py 28 0.169810 6 C py + 13 0.155825 2 C py 17 0.154045 2 C py + 20 0.125682 3 H s 39 0.125937 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.541692D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551293 6 C pz 18 0.522090 2 C pz + 14 0.320229 2 C pz 17 0.312599 2 C py + 32 -0.310975 6 C py 29 -0.294762 6 C pz + 20 0.280803 3 H s 39 0.279252 9 H s + 22 -0.239791 4 H s 50 -0.231946 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.188111D-01 + MO Center= -1.7D-01, 3.3D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.234281 1 C s 45 1.217780 10 C s + 52 -0.693217 12 H s 24 -0.671963 5 H s + 30 0.667346 6 C s 22 -0.634306 4 H s + 50 -0.623694 11 H s 20 -0.617965 3 H s + 39 -0.606796 9 H s 37 -0.548582 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.573064D-01 + MO Center= -1.1D-01, 2.2D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.825966 12 H s 46 0.813386 10 C px + 50 0.704350 11 H s 24 -0.697674 5 H s + 39 0.669236 9 H s 22 0.646444 4 H s + 20 0.595309 3 H s 37 -0.587210 8 H s + 8 -0.476842 1 C py 7 0.446760 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.654596D-01 + MO Center= 5.1D-01, -5.9D-01, 4.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.048011 7 H s 37 -0.865491 8 H s + 32 0.677315 6 C py 24 0.619158 5 H s + 8 0.547681 1 C py 6 0.509600 1 C s + 45 -0.487985 10 C s 52 -0.411148 12 H s + 20 -0.407179 3 H s 22 -0.408483 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.831774D-01 + MO Center= -6.4D-01, 1.1D-01, -2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.696952 1 C s 45 -1.596198 10 C s + 24 -0.863099 5 H s 20 -0.785908 3 H s + 39 0.772214 9 H s 50 0.749908 11 H s + 22 -0.740122 4 H s 52 0.737771 12 H s + 7 -0.290280 1 C px 47 -0.283845 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.920961D-01 + MO Center= 6.0D-01, -3.6D-01, 1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.507643 6 C s 35 -0.895737 7 H s + 37 -0.899015 8 H s 45 -0.801108 10 C s + 39 0.666722 9 H s 52 0.645088 12 H s + 24 0.607272 5 H s 6 -0.556671 1 C s + 20 0.498443 3 H s 22 -0.479815 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.975201D-01 + MO Center= -3.9D-01, -4.1D-02, 1.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.009168 6 C s 22 0.861291 4 H s + 20 -0.856578 3 H s 9 -0.836753 1 C pz + 50 0.776845 11 H s 48 -0.656092 10 C pz + 39 -0.641808 9 H s 35 -0.627686 7 H s + 37 -0.525028 8 H s 45 -0.474305 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.049441D-01 + MO Center= -8.4D-01, 4.5D-01, -5.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.047925 9 H s 50 -1.046780 11 H s + 20 -0.950958 3 H s 22 0.923007 4 H s + 48 0.826891 10 C pz 9 -0.746864 1 C pz + 47 0.536973 10 C py 8 -0.443338 1 C py + 44 0.211579 10 C pz 5 -0.194312 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.346673D-01 + MO Center= 2.4D-01, -1.0D-01, 9.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.078417 12 H s 24 1.031229 5 H s + 46 0.870999 10 C px 37 0.744447 8 H s + 35 -0.701687 7 H s 8 0.627443 1 C py + 22 -0.554052 4 H s 50 0.503660 11 H s + 7 -0.482341 1 C px 39 0.475892 9 H s + + Vector 26 Occ=0.000000D+00 E= 2.468187D-01 + MO Center= -2.6D-01, -5.2D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.798973 2 C s 6 -1.128812 1 C s + 45 -1.038190 10 C s 7 -0.937637 1 C px + 47 0.912014 10 C py 30 -0.674680 6 C s + 16 -0.606991 2 C px 8 -0.559163 1 C py + 48 -0.484332 10 C pz 18 -0.323182 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.424059D-01 + MO Center= 2.8D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.771133 2 C py 7 1.270177 1 C px + 16 1.247288 2 C px 32 -1.148534 6 C py + 37 1.119130 8 H s 6 1.093504 1 C s + 45 -1.097122 10 C s 35 -1.089599 7 H s + 47 1.092063 10 C py 18 -0.786394 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.341160D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.845735 6 C s 16 -2.540861 2 C px + 31 -2.367957 6 C px 15 -2.322597 2 C s + 18 -1.209387 2 C pz 17 1.188536 2 C py + 32 1.155539 6 C py 33 -1.104665 6 C pz + 8 -0.835616 1 C py 46 0.800894 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.491915D-01 + MO Center= -3.7D-01, 8.1D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.624656 10 C px 8 0.579413 1 C py + 42 0.470549 10 C px 4 -0.447217 1 C py + 9 -0.372822 1 C pz 23 0.366498 5 H s + 51 0.354647 12 H s 27 -0.308203 6 C px + 5 0.272268 1 C pz 47 -0.270610 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.931455D-01 + MO Center= -2.2D-01, -3.2D-01, 8.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.004166 1 C px 3 -0.643015 1 C px + 32 -0.611414 6 C py 47 0.514997 10 C py + 16 0.459329 2 C px 46 -0.435071 10 C px + 31 -0.412725 6 C px 48 -0.403812 10 C pz + 43 -0.344317 10 C py 17 0.309556 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.019713D-01 + MO Center= 3.3D-01, -2.0D-01, 9.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.635515 10 C py 29 -0.583054 6 C pz + 9 0.550013 1 C pz 33 0.494538 6 C pz + 14 -0.421330 2 C pz 43 -0.365709 10 C py + 16 -0.342102 2 C px 7 -0.304755 1 C px + 13 -0.280447 2 C py 48 0.268281 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.092209D-01 + MO Center= 8.2D-02, 2.0D-01, -7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.772594 10 C py 16 -0.763122 2 C px + 15 0.698178 2 C s 48 -0.670767 10 C pz + 8 -0.608084 1 C py 7 -0.573396 1 C px + 43 -0.515948 10 C py 18 -0.463567 2 C pz + 30 0.452704 6 C s 44 0.448429 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.676824D-01 + MO Center= -3.7D-01, 8.3D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.883938 10 C pz 9 0.872902 1 C pz + 8 0.550244 1 C py 44 0.524696 10 C pz + 47 -0.520629 10 C py 5 -0.511749 1 C pz + 19 0.333770 3 H s 38 -0.331003 9 H s + 4 -0.324906 1 C py 21 -0.315771 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.126303D-01 + MO Center= 7.2D-01, -3.9D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.822472 6 C pz 29 -0.716602 6 C pz + 32 0.498072 6 C py 28 -0.436428 6 C py + 18 -0.418374 2 C pz 14 0.394270 2 C pz + 17 -0.349001 2 C py 13 0.257927 2 C py + 48 -0.258628 10 C pz 38 -0.254525 9 H s + + Vector 35 Occ=0.000000D+00 E= 8.394250D-01 + MO Center= 1.2D-01, -1.8D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.001055 2 C py 47 0.765233 10 C py + 13 -0.643299 2 C py 16 0.610954 2 C px + 7 0.597901 1 C px 8 0.481653 1 C py + 48 -0.474724 10 C pz 34 0.431491 7 H s + 18 -0.417375 2 C pz 23 0.380361 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.481056D-01 + MO Center= 1.1D+00, -6.2D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670439 8 H s 31 0.628524 6 C px + 7 0.551884 1 C px 34 -0.537721 7 H s + 12 -0.508299 2 C px 30 0.494553 6 C s + 27 -0.470074 6 C px 46 0.361196 10 C px + 16 0.295780 2 C px 33 0.291304 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.979102D-01 + MO Center= -7.8D-02, -1.7D-02, 3.3D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.610786 2 C px 30 -1.353513 6 C s + 18 1.226614 2 C pz 46 -1.007204 10 C px + 9 -0.886537 1 C pz 6 0.768825 1 C s + 45 0.757675 10 C s 8 0.624332 1 C py + 17 -0.570840 2 C py 24 0.561490 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.298848D-01 + MO Center= -1.3D-01, -1.4D-02, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.110946 10 C pz 9 1.005738 1 C pz + 8 0.969980 1 C py 18 -0.942695 2 C pz + 17 -0.902538 2 C py 16 0.799714 2 C px + 47 0.745073 10 C py 50 -0.642774 11 H s + 46 -0.631772 10 C px 22 -0.627996 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.708636D-01 + MO Center= -5.8D-01, 1.7D-01, -3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.983437 2 C px 30 -0.805794 6 C s + 18 0.559844 2 C pz 46 -0.501442 10 C px + 19 0.491538 3 H s 38 0.488823 9 H s + 17 -0.484682 2 C py 49 0.483868 11 H s + 8 0.481386 1 C py 21 0.482164 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.918807D-01 + MO Center= 1.4D-01, -1.2D-01, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.316623 10 C px 17 -1.050785 2 C py + 8 0.907825 1 C py 16 -0.776498 2 C px + 52 -0.769274 12 H s 24 0.751783 5 H s + 9 -0.721457 1 C pz 6 -0.711198 1 C s + 35 0.712483 7 H s 37 -0.704974 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043279D+00 + MO Center= -7.1D-01, 1.7D-01, -3.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.743848 3 H s 18 0.687591 2 C pz + 50 -0.633445 11 H s 19 -0.603549 3 H s + 39 0.599157 9 H s 22 -0.564116 4 H s + 38 -0.547170 9 H s 49 0.542392 11 H s + 21 0.534839 4 H s 33 -0.392719 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051417D+00 + MO Center= 8.6D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.460158 6 C py 35 1.291655 7 H s + 37 -1.263632 8 H s 31 0.920648 6 C px + 46 -0.787445 10 C px 28 -0.728322 6 C py + 33 -0.597494 6 C pz 8 -0.590149 1 C py + 22 0.571175 4 H s 24 -0.491582 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.078798D+00 + MO Center= -9.2D-01, 3.9D-01, -6.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.024039 9 H s 20 0.986294 3 H s + 50 0.925679 11 H s 22 -0.889646 4 H s + 38 0.638820 9 H s 19 -0.592171 3 H s + 9 0.588987 1 C pz 48 -0.565750 10 C pz + 49 -0.563547 11 H s 21 0.531644 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086691D+00 + MO Center= -1.2D-01, -1.1D-01, 5.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.800255 5 H s 51 -0.748044 12 H s + 24 -0.635926 5 H s 52 0.570917 12 H s + 32 -0.526518 6 C py 17 -0.499915 2 C py + 16 -0.442846 2 C px 31 -0.409408 6 C px + 46 0.408917 10 C px 7 -0.375448 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.109806D+00 + MO Center= 3.3D-01, -1.9D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.946210 5 H s 52 0.939555 12 H s + 51 -0.779453 12 H s 23 -0.739677 5 H s + 31 0.680268 6 C px 37 -0.660987 8 H s + 35 -0.598586 7 H s 27 -0.414706 6 C px + 30 0.387785 6 C s 6 -0.349863 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145434D+00 + MO Center= -6.5D-01, 3.2D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.851882 12 H s 8 0.782366 1 C py + 47 0.784277 10 C py 24 0.762047 5 H s + 46 0.631647 10 C px 6 -0.554236 1 C s + 45 0.553406 10 C s 50 -0.503303 11 H s + 49 0.495585 11 H s 21 -0.487870 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.163507D+00 + MO Center= 2.3D-01, -2.2D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.712741 2 C px 30 -1.635942 6 C s + 31 1.389268 6 C px 17 -1.339800 2 C py + 18 1.320214 2 C pz 35 -0.731350 7 H s + 15 0.722250 2 C s 37 -0.715232 8 H s + 45 0.703788 10 C s 32 -0.678035 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.423822D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.299181 6 C s 26 -1.252032 6 C s + 11 -0.930419 2 C s 15 0.881913 2 C s + 16 -0.806337 2 C px 37 -0.606697 8 H s + 35 -0.591839 7 H s 2 -0.537367 1 C s + 41 -0.540021 10 C s 45 0.516796 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512625D+00 + MO Center= 6.4D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.053076 2 C py 32 -2.208607 6 C py + 16 2.167027 2 C px 31 -1.422268 6 C px + 45 -1.405516 10 C s 18 -1.335210 2 C pz + 6 1.305430 1 C s 33 0.990781 6 C pz + 7 0.849410 1 C px 35 -0.766261 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.741524D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.687935 6 C s 6 -1.967539 1 C s + 45 -1.855889 10 C s 15 -1.758633 2 C s + 16 -1.716063 2 C px 26 -1.305594 6 C s + 41 0.964635 10 C s 2 0.933000 1 C s + 31 -0.898382 6 C px 18 -0.714964 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912518D+00 + MO Center= 4.9D-02, -8.3D-02, 2.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.941744 2 C s 45 -2.724150 10 C s + 6 -2.608833 1 C s 30 -2.198329 6 C s + 11 -1.626817 2 C s 41 0.969162 10 C s + 2 0.935571 1 C s 7 -0.605321 1 C px + 31 0.581273 6 C px 52 0.497165 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035404D+00 + MO Center= -5.3D-01, 1.4D-01, -2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.078058 1 C s 45 -3.972493 10 C s + 17 2.192317 2 C py 16 1.607831 2 C px + 2 -1.510212 1 C s 41 1.475919 10 C s + 18 -0.951745 2 C pz 32 -0.877567 6 C py + 7 0.761928 1 C px 47 0.717451 10 C py + + + center of mass + -------------- + x = 0.16290476 y = -0.23482115 z = 0.09478016 + + moments of inertia (a.u.) + ------------------ + 216.155462214400 -22.687989318500 -23.901139273298 + -22.687989318500 252.412904595681 78.994418362322 + -23.901139273298 78.994418362322 342.557835818316 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158983 -2.112113 -2.112113 4.065243 + 1 0 1 0 0.062211 3.520765 3.520765 -6.979320 + 1 0 0 1 -0.106620 -1.212653 -1.212653 2.318686 + + 2 2 0 0 -19.132325 -71.267000 -71.267000 123.401675 + 2 1 1 0 0.269654 -6.980821 -6.980821 14.231297 + 2 1 0 1 0.163888 -7.246989 -7.246989 14.657865 + 2 0 2 0 -19.410962 -60.996562 -60.996562 102.582163 + 2 0 1 1 -0.769891 24.763889 24.763889 -50.297669 + 2 0 0 2 -20.429140 -32.095645 -32.095645 43.762150 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.256756 -1.563944 0.366081 -0.003510 -0.001111 0.000292 + 2 C 0.321402 -0.304384 0.214956 -0.000090 0.000799 0.001196 + 3 H -2.923966 -2.009170 -1.549531 0.000649 0.000601 -0.000655 + 4 H -3.643317 -0.277151 1.219641 -0.000134 0.000917 -0.000594 + 5 H -2.171536 -3.310098 1.468142 0.001069 -0.000021 -0.000159 + 6 C 2.418129 -1.311199 1.199676 0.000756 -0.000857 0.001409 + 7 H 2.411313 -3.109571 2.201317 0.000370 -0.002785 0.000670 + 8 H 4.233145 -0.365478 0.979258 0.001280 0.002026 -0.001795 + 9 H -0.177275 1.758443 -3.243893 0.000515 -0.002006 0.000932 + 10 C 0.363146 2.149677 -1.280669 -0.001500 0.002062 -0.002955 + 11 H -0.989367 3.516059 -0.497115 -0.000178 0.000620 0.000805 + 12 H 2.250717 2.996748 -1.259401 0.000774 -0.000244 0.000854 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 7 energy= -156.372906 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 95.8 + Time prior to 1st pass: 95.8 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3730541560 -2.75D+02 2.17D-04 1.01D-04 95.9 + d= 0,ls=0.0,diis 2 -156.3730683301 -1.42D-05 1.15D-04 2.13D-05 95.9 + d= 0,ls=0.0,diis 3 -156.3730687880 -4.58D-07 6.72D-05 1.73D-05 96.0 + d= 0,ls=0.0,diis 4 -156.3730709578 -2.17D-06 1.37D-05 1.28D-06 96.0 + d= 0,ls=0.0,diis 5 -156.3730711229 -1.65D-07 1.34D-06 4.23D-09 96.0 + + + Total DFT energy = -156.373071122891 + One electron energy = -444.283162306746 + Coulomb energy = 193.404520837069 + Exchange-Corr. energy = -24.582804467698 + Nuclear repulsion energy = 119.088374814484 + + Numeric. integr. density = 31.999997175295 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013044D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985526 2 C s 11 0.109912 2 C s + 15 -0.094499 2 C s 30 0.032921 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011346D+01 + MO Center= -8.1D-01, -2.9D-01, -4.9D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.839441 1 C s 40 -0.518326 10 C s + 2 0.096982 1 C s 6 -0.084542 1 C s + 41 -0.061063 10 C s 45 0.056259 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011289D+01 + MO Center= -1.9D-01, 5.9D-01, -4.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.838802 10 C s 1 0.517310 1 C s + 41 0.094519 10 C s 45 -0.075943 10 C s + 2 0.057117 1 C s 6 -0.042931 1 C s + 10 0.026764 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010251D+01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985070 6 C s 26 0.106395 6 C s + 30 -0.080764 6 C s 15 0.025235 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.020116D-01 + MO Center= 1.2D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.331704 2 C s 6 0.240176 1 C s + 45 0.240323 10 C s 30 0.199585 6 C s + 11 0.171331 2 C s 10 -0.161676 2 C s + 26 0.113328 6 C s 25 -0.102708 6 C s + 40 -0.099985 10 C s 1 -0.099425 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.897535D-01 + MO Center= -4.8D-01, 7.1D-02, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.476409 1 C s 45 -0.447512 10 C s + 1 -0.156041 1 C s 2 0.147482 1 C s + 40 0.146469 10 C s 41 -0.138202 10 C s + 13 -0.105502 2 C py 23 0.095499 5 H s + 51 -0.091069 12 H s 19 0.087903 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782048D-01 + MO Center= 4.2D-01, -2.1D-01, 1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416759 6 C s 45 -0.314804 10 C s + 6 -0.268608 1 C s 26 0.172667 6 C s + 25 -0.163738 6 C s 12 0.158109 2 C px + 40 0.102759 10 C s 41 -0.098666 10 C s + 34 0.094827 7 H s 36 0.093944 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.193682D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.466003 2 C s 30 -0.283811 6 C s + 6 -0.186588 1 C s 45 -0.185333 10 C s + 27 -0.177482 6 C px 3 0.139622 1 C px + 11 0.139007 2 C s 43 -0.139208 10 C py + 10 -0.134883 2 C s 34 -0.127236 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.510675D-01 + MO Center= 4.5D-01, -3.0D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218150 6 C py 3 -0.172673 1 C px + 13 0.156209 2 C py 34 -0.148595 7 H s + 32 0.141195 6 C py 36 0.140408 8 H s + 27 0.137150 6 C px 42 0.122298 10 C px + 12 0.120611 2 C px 35 -0.120188 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.428884D-01 + MO Center= 1.5D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198397 1 C py 42 -0.187638 10 C px + 12 -0.184567 2 C px 27 0.184678 6 C px + 23 -0.155067 5 H s 51 -0.148617 12 H s + 8 0.142146 1 C py 46 -0.138148 10 C px + 30 0.127009 6 C s 16 -0.123223 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.302144D-01 + MO Center= -5.6D-01, 2.0D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.213338 10 C pz 5 0.208266 1 C pz + 48 0.157287 10 C pz 9 0.153017 1 C pz + 38 -0.141929 9 H s 19 -0.137110 3 H s + 49 0.136295 11 H s 21 0.134691 4 H s + 14 0.132914 2 C pz 39 -0.130429 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.848508D-01 + MO Center= -7.5D-01, 2.4D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.241323 1 C pz 44 -0.232780 10 C pz + 9 0.192839 1 C pz 48 -0.185819 10 C pz + 19 -0.165367 3 H s 38 0.165182 9 H s + 21 0.160313 4 H s 49 -0.155131 11 H s + 20 -0.150147 3 H s 39 0.149336 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.695821D-01 + MO Center= 2.0D-02, -1.5D-01, 6.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.236439 10 C px 4 0.197171 1 C py + 46 0.185348 10 C px 23 -0.177189 5 H s + 51 0.169039 12 H s 24 -0.167160 5 H s + 52 0.159341 12 H s 8 0.155947 1 C py + 28 -0.149996 6 C py 5 -0.134429 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.648060D-01 + MO Center= -3.1D-02, 3.5D-02, -5.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230786 2 C px 27 -0.202577 6 C px + 3 -0.199716 1 C px 42 -0.189864 10 C px + 46 -0.161788 10 C px 7 -0.154445 1 C px + 16 0.144890 2 C px 50 0.118622 11 H s + 51 -0.113563 12 H s 14 0.111395 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.331837D-01 + MO Center= 2.8D-01, -2.1D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.229232 2 C py 43 -0.220207 10 C py + 3 -0.204502 1 C px 47 -0.172599 10 C py + 17 0.158968 2 C py 7 -0.157591 1 C px + 12 0.157914 2 C px 4 -0.151806 1 C py + 35 0.151916 7 H s 37 -0.152326 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.415984D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325711 6 C pz 29 0.300354 6 C pz + 18 0.267265 2 C pz 14 0.262855 2 C pz + 32 0.185886 6 C py 28 0.172014 6 C py + 13 0.156040 2 C py 17 0.155253 2 C py + 20 0.125330 3 H s 39 0.125519 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.552893D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.548411 6 C pz 18 0.522674 2 C pz + 14 0.319484 2 C pz 32 -0.315073 6 C py + 17 0.312478 2 C py 29 -0.293691 6 C pz + 20 0.273365 3 H s 39 0.272485 9 H s + 22 -0.246834 4 H s 50 -0.241017 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.190577D-01 + MO Center= -1.7D-01, 2.5D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.233716 1 C s 45 1.222605 10 C s + 52 -0.693930 12 H s 24 -0.677836 5 H s + 30 0.667397 6 C s 22 -0.629389 4 H s + 50 -0.622132 11 H s 20 -0.619031 3 H s + 39 -0.610839 9 H s 37 -0.543156 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.574441D-01 + MO Center= -1.5D-01, 1.8D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.814203 12 H s 46 0.807781 10 C px + 24 -0.718924 5 H s 50 0.692853 11 H s + 39 0.672379 9 H s 22 0.648033 4 H s + 20 0.613368 3 H s 37 -0.555949 8 H s + 8 -0.493205 1 C py 7 0.445431 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.654916D-01 + MO Center= 5.4D-01, -5.4D-01, 3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.024957 7 H s 37 -0.892350 8 H s + 32 0.668944 6 C py 24 0.596594 5 H s + 8 0.536061 1 C py 6 0.512573 1 C s + 45 -0.498018 10 C s 52 -0.438764 12 H s + 20 -0.399398 3 H s 22 -0.396030 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.831202D-01 + MO Center= -6.2D-01, 1.3D-01, -2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.684011 1 C s 45 -1.610336 10 C s + 24 -0.845889 5 H s 20 -0.775613 3 H s + 39 0.771838 9 H s 52 0.757993 12 H s + 22 -0.752861 4 H s 50 0.750123 11 H s + 7 -0.297991 1 C px 47 -0.290709 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.930847D-01 + MO Center= 7.7D-01, -4.6D-01, 2.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.623655 6 C s 35 -0.965005 7 H s + 37 -0.956249 8 H s 45 -0.810044 10 C s + 52 0.674637 12 H s 24 0.651023 5 H s + 6 -0.638910 1 C s 39 0.564524 9 H s + 20 0.431143 3 H s 8 0.401583 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.971536D-01 + MO Center= -5.3D-01, 8.7D-02, -9.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.895913 4 H s 20 0.873980 3 H s + 9 0.844195 1 C pz 50 -0.840664 11 H s + 30 -0.833929 6 C s 39 0.736935 9 H s + 48 0.720163 10 C pz 35 0.517107 7 H s + 37 0.439774 8 H s 47 0.430053 10 C py + + Vector 24 Occ=0.000000D+00 E= 2.046315D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.029761 9 H s 50 1.029674 11 H s + 20 0.967420 3 H s 22 -0.947468 4 H s + 48 -0.817419 10 C pz 9 0.765694 1 C pz + 47 -0.517561 10 C py 8 0.455528 1 C py + 44 -0.209837 10 C pz 5 0.198918 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.348907D-01 + MO Center= 2.4D-01, -1.3D-01, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.073309 12 H s 24 1.038609 5 H s + 46 0.874214 10 C px 37 0.746219 8 H s + 35 -0.712447 7 H s 8 0.611798 1 C py + 22 -0.534603 4 H s 7 -0.504852 1 C px + 50 0.497956 11 H s 39 0.482900 9 H s + + Vector 26 Occ=0.000000D+00 E= 2.470594D-01 + MO Center= -2.5D-01, 4.7D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.808034 2 C s 6 -1.116176 1 C s + 45 -1.051498 10 C s 7 -0.922389 1 C px + 47 0.919440 10 C py 30 -0.678023 6 C s + 16 -0.601997 2 C px 8 -0.576180 1 C py + 48 -0.495192 10 C pz 18 -0.313264 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.428533D-01 + MO Center= 2.7D-01, -2.0D-01, 1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.780487 2 C py 7 1.278325 1 C px + 16 1.251256 2 C px 32 -1.145775 6 C py + 37 1.114721 8 H s 6 1.101314 1 C s + 45 -1.102621 10 C s 35 -1.093727 7 H s + 47 1.094661 10 C py 18 -0.789477 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.348343D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.844475 6 C s 16 -2.533628 2 C px + 31 -2.366584 6 C px 15 -2.326425 2 C s + 18 -1.227866 2 C pz 17 1.189534 2 C py + 32 1.144346 6 C py 33 -1.133047 6 C pz + 8 -0.833550 1 C py 46 0.803246 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489206D-01 + MO Center= -3.7D-01, 8.6D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629635 10 C px 8 0.582316 1 C py + 42 0.472096 10 C px 4 -0.450193 1 C py + 9 -0.369177 1 C pz 23 0.365107 5 H s + 51 0.356522 12 H s 27 -0.301701 6 C px + 5 0.271567 1 C pz 47 -0.267396 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.931946D-01 + MO Center= -1.5D-01, -2.5D-01, 5.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.966865 1 C px 3 -0.615801 1 C px + 32 -0.609561 6 C py 47 0.568032 10 C py + 46 -0.420425 10 C px 48 -0.421802 10 C pz + 31 -0.417390 6 C px 16 0.403180 2 C px + 43 -0.377749 10 C py 17 0.338152 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.022592D-01 + MO Center= 3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.574628 6 C pz 9 0.539721 1 C pz + 47 0.516859 10 C py 33 0.492186 6 C pz + 14 -0.446169 2 C pz 48 0.359791 10 C pz + 43 -0.291378 10 C py 13 -0.288149 2 C py + 5 -0.269168 1 C pz 7 -0.269561 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.090233D-01 + MO Center= 1.4D-02, 1.6D-01, -8.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.821527 2 C px 47 -0.819007 10 C py + 15 -0.719832 2 C s 7 0.649312 1 C px + 48 0.617285 10 C pz 8 0.603435 1 C py + 43 0.539035 10 C py 3 -0.487225 1 C px + 30 -0.482728 6 C s 18 0.470415 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678139D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.883613 10 C pz 9 0.877511 1 C pz + 8 0.542597 1 C py 44 0.521233 10 C pz + 47 -0.522890 10 C py 5 -0.513336 1 C pz + 19 0.329714 3 H s 38 -0.327188 9 H s + 4 -0.318755 1 C py 21 -0.318595 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.128869D-01 + MO Center= 7.2D-01, -4.0D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.827365 6 C pz 29 -0.719663 6 C pz + 32 0.497833 6 C py 18 -0.448823 2 C pz + 28 -0.434654 6 C py 14 0.404655 2 C pz + 17 -0.331883 2 C py 13 0.255940 2 C py + 38 -0.251849 9 H s 49 0.243404 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.402877D-01 + MO Center= 6.7D-02, -1.4D-01, 6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.012864 2 C py 47 0.779819 10 C py + 13 -0.638978 2 C py 16 0.640665 2 C px + 7 0.632574 1 C px 8 0.494350 1 C py + 48 -0.469196 10 C pz 18 -0.432864 2 C pz + 34 0.390468 7 H s 23 0.387368 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.479674D-01 + MO Center= 1.2D+00, -6.5D-01, 6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.674088 8 H s 31 0.641804 6 C px + 34 -0.566082 7 H s 7 0.514563 1 C px + 30 0.503805 6 C s 12 -0.487344 2 C px + 27 -0.473766 6 C px 46 0.349065 10 C px + 33 0.300978 6 C pz 16 0.258961 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.991015D-01 + MO Center= -8.8D-02, -1.8D-02, -1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.690595 2 C px 30 -1.406796 6 C s + 18 1.129259 2 C pz 46 -1.073073 10 C px + 9 -0.810340 1 C pz 6 0.786063 1 C s + 45 0.773688 10 C s 8 0.702420 1 C py + 17 -0.667037 2 C py 24 0.580060 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.293671D-01 + MO Center= -1.3D-01, -1.8D-02, -8.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.162028 10 C pz 9 1.090455 1 C pz + 18 -1.051599 2 C pz 8 0.899754 1 C py + 17 -0.855560 2 C py 47 0.750217 10 C py + 16 0.636087 2 C px 50 -0.614925 11 H s + 22 -0.603289 4 H s 46 -0.521903 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.710036D-01 + MO Center= -5.8D-01, 1.8D-01, -3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.983892 2 C px 30 -0.798337 6 C s + 18 0.537437 2 C pz 46 -0.510222 10 C px + 19 0.490215 3 H s 38 0.490045 9 H s + 49 0.486410 11 H s 21 0.483845 4 H s + 17 -0.477415 2 C py 8 0.472443 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.922286D-01 + MO Center= 1.3D-01, -1.2D-01, 4.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.317139 10 C px 17 -1.054689 2 C py + 8 0.919071 1 C py 52 -0.766156 12 H s + 16 -0.761338 2 C px 24 0.756822 5 H s + 9 -0.715309 1 C pz 6 -0.707980 1 C s + 35 0.708622 7 H s 37 -0.703904 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043646D+00 + MO Center= -7.3D-01, 2.0D-01, -3.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.720009 3 H s 18 0.682639 2 C pz + 50 -0.638457 11 H s 39 0.610955 9 H s + 19 -0.595628 3 H s 22 -0.597492 4 H s + 38 -0.552373 9 H s 21 0.548813 4 H s + 49 0.550997 11 H s 14 -0.381474 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051701D+00 + MO Center= 9.0D-01, -5.3D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.463146 6 C py 35 1.302256 7 H s + 37 -1.284098 8 H s 31 0.951820 6 C px + 46 -0.783692 10 C px 28 -0.729534 6 C py + 33 -0.613601 6 C pz 8 -0.579074 1 C py + 22 0.515140 4 H s 24 -0.495892 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.078354D+00 + MO Center= -9.6D-01, 4.0D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.004501 9 H s 20 0.979068 3 H s + 50 0.940377 11 H s 22 -0.914008 4 H s + 38 0.622267 9 H s 9 0.591719 1 C pz + 19 -0.589384 3 H s 48 -0.573862 10 C pz + 49 -0.573770 11 H s 21 0.550259 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086267D+00 + MO Center= -1.0D-01, -8.3D-02, 2.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.788694 5 H s 51 -0.757499 12 H s + 24 -0.619850 5 H s 52 0.580799 12 H s + 32 -0.528506 6 C py 17 -0.508380 2 C py + 16 -0.423438 2 C px 46 0.410455 10 C px + 31 -0.398629 6 C px 7 -0.367853 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.109764D+00 + MO Center= 3.2D-01, -2.1D-01, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.949649 5 H s 52 0.940593 12 H s + 51 -0.773375 12 H s 23 -0.751052 5 H s + 31 0.671316 6 C px 37 -0.650760 8 H s + 35 -0.602775 7 H s 27 -0.411600 6 C px + 30 0.390063 6 C s 6 -0.336658 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144770D+00 + MO Center= -6.5D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.845929 12 H s 8 0.788358 1 C py + 24 0.777885 5 H s 47 0.766473 10 C py + 46 0.629612 10 C px 6 -0.550829 1 C s + 45 0.550624 10 C s 49 0.490740 11 H s + 50 -0.489918 11 H s 21 -0.485129 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.164206D+00 + MO Center= 2.4D-01, -2.3D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.717021 2 C px 30 -1.638473 6 C s + 31 1.390688 6 C px 18 1.339313 2 C pz + 17 -1.327258 2 C py 35 -0.733645 7 H s + 15 0.721872 2 C s 37 -0.721671 8 H s + 45 0.694866 10 C s 32 -0.673666 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.423498D+00 + MO Center= 4.8D-01, -3.1D-01, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.294262 6 C s 26 -1.251171 6 C s + 11 -0.930509 2 C s 15 0.886762 2 C s + 16 -0.798484 2 C px 37 -0.606465 8 H s + 35 -0.595589 7 H s 2 -0.538510 1 C s + 41 -0.540146 10 C s 45 0.515584 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513884D+00 + MO Center= 6.5D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.066381 2 C py 32 -2.196143 6 C py + 16 2.166130 2 C px 31 -1.447597 6 C px + 45 -1.393777 10 C s 18 -1.345971 2 C pz + 6 1.324072 1 C s 33 0.982828 6 C pz + 7 0.855631 1 C px 35 -0.756566 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.741789D+00 + MO Center= 4.4D-01, -2.6D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.703245 6 C s 6 -1.944082 1 C s + 45 -1.865466 10 C s 15 -1.775866 2 C s + 16 -1.692619 2 C px 26 -1.308659 6 C s + 41 0.957398 10 C s 2 0.933983 1 C s + 31 -0.919730 6 C px 18 -0.747891 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912790D+00 + MO Center= 4.3D-02, -8.9D-02, 2.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.936921 2 C s 45 -2.712207 10 C s + 6 -2.636252 1 C s 30 -2.187840 6 C s + 11 -1.624222 2 C s 41 0.966300 10 C s + 2 0.945242 1 C s 7 -0.608322 1 C px + 31 0.580155 6 C px 52 0.498397 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034677D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.071187 1 C s 45 -3.998833 10 C s + 17 2.212731 2 C py 16 1.602540 2 C px + 2 -1.503681 1 C s 41 1.480620 10 C s + 18 -0.965749 2 C pz 32 -0.876280 6 C py + 7 0.760702 1 C px 47 0.722109 10 C py + + + center of mass + -------------- + x = 0.16349087 y = -0.23568578 z = 0.09136639 + + moments of inertia (a.u.) + ------------------ + 216.693797753141 -22.997823034996 -24.145842389310 + -22.997823034996 252.150664811554 79.217139412237 + -24.145842389310 79.217139412237 342.054140949340 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160193 -2.116832 -2.116832 4.073471 + 1 0 1 0 0.067208 3.531593 3.531593 -6.995977 + 1 0 0 1 -0.098080 -1.173743 -1.173743 2.249406 + + 2 2 0 0 -19.131759 -71.069173 -71.069173 123.006587 + 2 1 1 0 0.284940 -7.076408 -7.076408 14.437757 + 2 1 0 1 0.181335 -7.323036 -7.323036 14.827406 + 2 0 2 0 -19.420891 -61.051388 -61.051388 102.681884 + 2 0 1 1 -0.780520 24.833019 24.833019 -50.446557 + 2 0 0 2 -20.405486 -32.219669 -32.219669 44.033852 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.251684 -1.568506 0.362472 -0.002812 -0.000928 0.000223 + 2 C 0.323980 -0.308800 0.199038 -0.000202 0.000582 0.000725 + 3 H -2.944045 -2.000868 -1.546456 0.000514 0.000485 -0.000427 + 4 H -3.627394 -0.289189 1.244077 0.000011 0.000685 -0.000437 + 5 H -2.159079 -3.322070 1.452233 0.000827 0.000018 -0.000137 + 6 C 2.413965 -1.308188 1.203789 0.000624 -0.000671 0.001050 + 7 H 2.393490 -3.097000 2.219761 0.000234 -0.002208 0.000657 + 8 H 4.232302 -0.366749 1.005183 0.001128 0.001601 -0.001287 + 9 H -0.215087 1.787252 -3.244165 0.000351 -0.001510 0.000537 + 10 C 0.363786 2.150321 -1.285675 -0.001115 0.001881 -0.002293 + 11 H -0.964178 3.520773 -0.468470 -0.000109 0.000359 0.000713 + 12 H 2.257175 2.982911 -1.290505 0.000548 -0.000295 0.000677 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 8 energy= -156.373071 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 96.4 + Time prior to 1st pass: 96.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3731870445 -2.76D+02 1.36D-04 4.22D-05 96.4 + d= 0,ls=0.0,diis 2 -156.3731933709 -6.33D-06 7.78D-05 9.14D-06 96.5 + d= 0,ls=0.0,diis 3 -156.3731934408 -7.00D-08 4.60D-05 8.39D-06 96.5 + d= 0,ls=0.0,diis 4 -156.3731945143 -1.07D-06 8.33D-06 4.83D-07 96.6 + d= 0,ls=0.0,diis 5 -156.3731945766 -6.23D-08 9.50D-07 2.15D-09 96.6 + + + Total DFT energy = -156.373194576597 + One electron energy = -444.368811185486 + Coulomb energy = 193.448299376188 + Exchange-Corr. energy = -24.585117082471 + Nuclear repulsion energy = 119.132434315171 + + Numeric. integr. density = 31.999995495617 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013033D+01 + MO Center= 1.7D-01, -1.7D-01, 9.7D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985524 2 C s 11 0.109920 2 C s + 15 -0.094610 2 C s 30 0.033004 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011330D+01 + MO Center= -6.1D-01, -6.5D-03, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751992 1 C s 40 -0.638691 10 C s + 2 0.087253 1 C s 6 -0.077061 1 C s + 41 -0.074573 10 C s 45 0.067026 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011279D+01 + MO Center= -3.8D-01, 3.1D-01, -3.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.751218 10 C s 1 0.637786 1 C s + 41 0.084260 10 C s 2 0.071072 1 C s + 45 -0.066721 10 C s 6 -0.055151 1 C s + 10 0.027654 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010218D+01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985079 6 C s 26 0.106407 6 C s + 30 -0.080810 6 C s 15 0.025191 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.022534D-01 + MO Center= 1.2D-01, -1.4D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332318 2 C s 6 0.240051 1 C s + 45 0.239844 10 C s 30 0.199408 6 C s + 11 0.171521 2 C s 10 -0.161824 2 C s + 26 0.113567 6 C s 25 -0.102899 6 C s + 1 -0.099538 1 C s 40 -0.099733 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.899832D-01 + MO Center= -4.7D-01, 9.8D-02, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.469719 1 C s 45 -0.454266 10 C s + 1 -0.153908 1 C s 40 0.148799 10 C s + 2 0.145481 1 C s 41 -0.140530 10 C s + 13 -0.107619 2 C py 23 0.094484 5 H s + 51 -0.092176 12 H s 19 0.086438 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.782590D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416878 6 C s 45 -0.304771 10 C s + 6 -0.279802 1 C s 26 0.172725 6 C s + 25 -0.163810 6 C s 12 0.159536 2 C px + 40 0.099571 10 C s 41 -0.095701 10 C s + 34 0.094854 7 H s 36 0.094396 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.199395D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465130 2 C s 30 -0.283670 6 C s + 6 -0.186280 1 C s 45 -0.185396 10 C s + 27 -0.176810 6 C px 3 0.139342 1 C px + 43 -0.139712 10 C py 11 0.138973 2 C s + 10 -0.134762 2 C s 34 -0.126900 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513300D-01 + MO Center= 4.5D-01, -3.0D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.215193 6 C py 3 -0.172993 1 C px + 13 0.159110 2 C py 34 -0.146204 7 H s + 27 0.142528 6 C px 36 0.142086 8 H s + 32 0.139241 6 C py 35 -0.118339 7 H s + 42 0.118227 10 C px 12 0.116909 2 C px + + Vector 10 Occ=2.000000D+00 E=-4.430558D-01 + MO Center= 1.6D-01, -1.8D-01, 9.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197002 1 C py 42 -0.191184 10 C px + 12 -0.188955 2 C px 27 0.182202 6 C px + 23 -0.153092 5 H s 51 -0.149658 12 H s + 8 0.141072 1 C py 46 -0.140622 10 C px + 16 -0.125655 2 C px 30 0.125948 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.299448D-01 + MO Center= -5.7D-01, 2.0D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.212960 10 C pz 5 0.210709 1 C pz + 48 0.157088 10 C pz 9 0.155065 1 C pz + 38 -0.139602 9 H s 19 -0.137076 3 H s + 21 0.136141 4 H s 49 0.136659 11 H s + 14 0.133874 2 C pz 43 0.128661 10 C py + + Vector 12 Occ=2.000000D+00 E=-3.846424D-01 + MO Center= -7.4D-01, 2.5D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.238840 1 C pz 44 -0.234929 10 C pz + 9 0.190996 1 C pz 48 -0.187759 10 C pz + 19 -0.163045 3 H s 38 0.163762 9 H s + 21 0.161316 4 H s 49 -0.158173 11 H s + 20 -0.148008 3 H s 39 0.148476 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.694006D-01 + MO Center= 3.7D-02, -1.3D-01, 4.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.240520 10 C px 4 0.196052 1 C py + 46 0.188932 10 C px 23 -0.175733 5 H s + 51 0.171946 12 H s 24 -0.165962 5 H s + 52 0.162306 12 H s 8 0.154838 1 C py + 28 -0.152579 6 C py 5 -0.133943 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.647416D-01 + MO Center= -5.8D-02, -4.6D-03, -5.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229041 2 C px 27 -0.203489 6 C px + 3 -0.202014 1 C px 42 -0.183715 10 C px + 7 -0.156374 1 C px 46 -0.156954 10 C px + 16 0.143903 2 C px 50 0.114216 11 H s + 14 0.112917 2 C pz 31 -0.112010 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.337518D-01 + MO Center= 2.8D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228200 2 C py 43 -0.220961 10 C py + 3 -0.205166 1 C px 47 -0.173049 10 C py + 7 -0.157661 1 C px 12 0.158299 2 C px + 17 0.158038 2 C py 35 0.152685 7 H s + 37 -0.152906 8 H s 4 -0.150254 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416455D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323120 6 C pz 29 0.298151 6 C pz + 18 0.265548 2 C pz 14 0.262481 2 C pz + 32 0.188410 6 C py 28 0.174150 6 C py + 13 0.156232 2 C py 17 0.156422 2 C py + 20 0.125094 3 H s 39 0.125293 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.560296D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.545490 6 C pz 18 0.523006 2 C pz + 14 0.318567 2 C pz 32 -0.318943 6 C py + 17 0.312188 2 C py 29 -0.292505 6 C pz + 20 0.265803 3 H s 39 0.266387 9 H s + 22 -0.253895 4 H s 50 -0.249986 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.194743D-01 + MO Center= -1.8D-01, 1.6D-02, -9.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.234615 1 C s 45 1.229256 10 C s + 52 -0.694886 12 H s 24 -0.685936 5 H s + 30 0.665796 6 C s 22 -0.624703 4 H s + 20 -0.620311 3 H s 50 -0.621546 11 H s + 39 -0.615515 9 H s 37 -0.535649 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.577318D-01 + MO Center= -2.0D-01, 1.2D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.797737 10 C px 52 0.799146 12 H s + 24 0.747887 5 H s 50 -0.677300 11 H s + 39 -0.671823 9 H s 22 -0.653955 4 H s + 20 -0.633326 3 H s 8 0.515278 1 C py + 37 0.511523 8 H s 7 -0.444410 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.656253D-01 + MO Center= 5.8D-01, -4.7D-01, 3.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.994540 7 H s 37 -0.923087 8 H s + 32 0.656189 6 C py 24 0.560850 5 H s + 6 0.523577 1 C s 8 0.517265 1 C py + 45 -0.516785 10 C s 52 -0.472907 12 H s + 31 0.417503 6 C px 46 0.400791 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.830421D-01 + MO Center= -6.0D-01, 1.6D-01, -2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.664480 1 C s 45 -1.624185 10 C s + 24 -0.829225 5 H s 52 0.783973 12 H s + 20 -0.764993 3 H s 39 0.767919 9 H s + 22 -0.759928 4 H s 50 0.750085 11 H s + 7 -0.306676 1 C px 47 -0.301317 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.939341D-01 + MO Center= 1.0D+00, -5.8D-01, 4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.773407 6 C s 35 -1.052269 7 H s + 37 -1.039574 8 H s 45 -0.832663 10 C s + 6 -0.740851 1 C s 52 0.713573 12 H s + 24 0.701910 5 H s 39 0.373385 9 H s + 16 -0.331005 2 C px 18 -0.307166 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.971550D-01 + MO Center= -7.5D-01, 2.4D-01, -2.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.940439 4 H s 20 0.917096 3 H s + 50 -0.910605 11 H s 9 0.855178 1 C pz + 39 0.855390 9 H s 48 0.791854 10 C pz + 30 -0.479762 6 C s 47 0.473244 10 C py + 8 0.446430 1 C py 18 -0.413613 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.041907D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.009483 9 H s 50 1.012997 11 H s + 20 0.981997 3 H s 22 -0.969238 4 H s + 48 -0.806042 10 C pz 9 0.783003 1 C pz + 47 -0.499238 10 C py 8 0.466318 1 C py + 44 -0.207736 10 C pz 5 0.203349 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.351444D-01 + MO Center= 2.4D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.064968 12 H s 24 1.045621 5 H s + 46 0.875507 10 C px 37 0.747572 8 H s + 35 -0.727559 7 H s 8 0.594950 1 C py + 7 -0.529383 1 C px 22 -0.515584 4 H s + 39 0.489994 9 H s 50 0.492338 11 H s + + Vector 26 Occ=0.000000D+00 E= 2.475989D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.821060 2 C s 6 -1.100525 1 C s + 45 -1.063914 10 C s 47 0.928148 10 C py + 7 -0.905643 1 C px 30 -0.686651 6 C s + 8 -0.594494 1 C py 16 -0.594348 2 C px + 48 -0.508255 10 C pz 18 -0.303497 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.436437D-01 + MO Center= 2.6D-01, -2.0D-01, 1.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.793899 2 C py 7 1.289514 1 C px + 16 1.257325 2 C px 32 -1.142614 6 C py + 6 1.111542 1 C s 37 1.109897 8 H s + 45 -1.110079 10 C s 35 -1.098613 7 H s + 47 1.099814 10 C py 18 -0.794298 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.356299D-01 + MO Center= 1.0D+00, -5.8D-01, 5.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.845101 6 C s 16 -2.527605 2 C px + 31 -2.366479 6 C px 15 -2.331782 2 C s + 18 -1.248776 2 C pz 17 1.193134 2 C py + 33 -1.163336 6 C pz 32 1.135126 6 C py + 8 -0.832059 1 C py 46 0.806261 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.485970D-01 + MO Center= -3.8D-01, 9.1D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.633557 10 C px 8 0.583935 1 C py + 42 0.473167 10 C px 4 -0.453459 1 C py + 9 -0.364366 1 C pz 23 0.363343 5 H s + 51 0.358840 12 H s 27 -0.294191 6 C px + 5 0.270434 1 C pz 47 -0.263432 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.930234D-01 + MO Center= -7.8D-02, -1.6D-01, 2.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.923312 1 C px 47 0.619995 10 C py + 32 -0.608004 6 C py 3 -0.583918 1 C px + 48 -0.444062 10 C pz 31 -0.422154 6 C px + 43 -0.410706 10 C py 46 -0.400984 10 C px + 17 0.367418 2 C py 16 0.339398 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.022167D-01 + MO Center= 3.5D-01, -2.6D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.553746 6 C pz 9 0.520526 1 C pz + 33 0.485979 6 C pz 14 -0.466381 2 C pz + 48 0.448137 10 C pz 47 0.387259 10 C py + 13 -0.289478 2 C py 28 -0.289260 6 C py + 32 0.281932 6 C py 5 -0.268314 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.093276D-01 + MO Center= -6.1D-02, 8.0D-02, -8.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.870812 2 C px 47 -0.849833 10 C py + 7 0.730165 1 C px 15 -0.729722 2 C s + 8 0.586636 1 C py 43 0.551326 10 C py + 3 -0.540456 1 C px 48 0.541312 10 C pz + 30 -0.506901 6 C s 18 0.466874 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679766D-01 + MO Center= -3.6D-01, 8.1D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.881231 1 C pz 48 -0.883010 10 C pz + 8 0.533802 1 C py 47 -0.523732 10 C py + 44 0.517910 10 C pz 5 -0.514615 1 C pz + 19 0.324970 3 H s 38 -0.324258 9 H s + 21 -0.320619 4 H s 4 -0.312268 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.129481D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.831154 6 C pz 29 -0.722757 6 C pz + 32 0.497494 6 C py 18 -0.476076 2 C pz + 28 -0.433191 6 C py 14 0.412519 2 C pz + 17 -0.313503 2 C py 13 0.252673 2 C py + 38 -0.247647 9 H s 49 0.243487 11 H s + + Vector 35 Occ=0.000000D+00 E= 8.412958D-01 + MO Center= -1.9D-03, -1.0D-01, 1.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.030113 2 C py 47 0.794034 10 C py + 7 0.688044 1 C px 16 0.679275 2 C px + 13 -0.629134 2 C py 8 0.504642 1 C py + 48 -0.461253 10 C pz 18 -0.448580 2 C pz + 23 0.394953 5 H s 51 -0.386901 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.480994D-01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671343 8 H s 31 0.656535 6 C px + 34 -0.605946 7 H s 30 0.515820 6 C s + 27 -0.475372 6 C px 12 -0.449490 2 C px + 7 0.446791 1 C px 46 0.328563 10 C px + 33 0.316177 6 C pz 32 -0.281314 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.002798D-01 + MO Center= -9.9D-02, -2.2D-02, -3.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.756700 2 C px 30 -1.445694 6 C s + 46 -1.131734 10 C px 18 1.019602 2 C pz + 6 0.796098 1 C s 45 0.785927 10 C s + 8 0.778866 1 C py 17 -0.763232 2 C py + 9 -0.722837 1 C pz 24 0.595452 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.295209D-01 + MO Center= -1.3D-01, -2.0D-02, -7.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.207650 10 C pz 9 1.172919 1 C pz + 18 -1.155043 2 C pz 8 0.820576 1 C py + 17 -0.796936 2 C py 47 0.750061 10 C py + 50 -0.583501 11 H s 22 -0.576836 4 H s + 14 0.544245 2 C pz 39 0.515200 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.713380D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.978881 2 C px 30 -0.786514 6 C s + 18 0.513133 2 C pz 46 -0.514394 10 C px + 19 0.489443 3 H s 38 0.491013 9 H s + 21 0.486378 4 H s 49 0.488477 11 H s + 17 -0.469985 2 C py 8 0.462785 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.929786D-01 + MO Center= 1.2D-01, -1.3D-01, 4.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319367 10 C px 17 -1.056814 2 C py + 8 0.928813 1 C py 24 0.763686 5 H s + 52 -0.766862 12 H s 16 -0.747282 2 C px + 9 -0.709534 1 C pz 6 -0.705651 1 C s + 35 0.703886 7 H s 37 -0.701257 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043908D+00 + MO Center= -7.4D-01, 2.4D-01, -3.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.688558 3 H s 18 0.676500 2 C pz + 50 -0.646581 11 H s 39 0.625645 9 H s + 22 -0.621909 4 H s 19 -0.581830 3 H s + 21 0.558533 4 H s 38 -0.559083 9 H s + 49 0.559358 11 H s 14 -0.381008 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052231D+00 + MO Center= 9.3D-01, -5.4D-01, 4.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.458699 6 C py 35 1.309376 7 H s + 37 -1.299699 8 H s 31 0.979106 6 C px + 46 -0.775892 10 C px 28 -0.726944 6 C py + 33 -0.623852 6 C pz 8 -0.562248 1 C py + 24 -0.497217 5 H s 27 -0.490979 6 C px + + Vector 43 Occ=0.000000D+00 E= 1.077699D+00 + MO Center= -9.9D-01, 4.0D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.981944 9 H s 20 0.971660 3 H s + 50 0.951342 11 H s 22 -0.937928 4 H s + 38 0.603870 9 H s 9 0.593021 1 C pz + 19 -0.587571 3 H s 48 -0.580032 10 C pz + 49 -0.579704 11 H s 21 0.568699 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.085839D+00 + MO Center= -8.8D-02, -6.2D-02, -9.1D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.776011 5 H s 51 -0.762329 12 H s + 24 -0.598142 5 H s 52 0.580466 12 H s + 32 -0.543252 6 C py 17 -0.515415 2 C py + 46 0.420896 10 C px 16 -0.397361 2 C px + 31 -0.394519 6 C px 7 -0.362534 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.109857D+00 + MO Center= 3.0D-01, -2.2D-01, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.949076 5 H s 52 0.940846 12 H s + 51 -0.767955 12 H s 23 -0.759562 5 H s + 31 0.659429 6 C px 37 -0.638308 8 H s + 35 -0.611093 7 H s 27 -0.408091 6 C px + 30 0.395695 6 C s 6 -0.323135 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144010D+00 + MO Center= -6.6D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.837557 12 H s 8 0.796001 1 C py + 24 0.797719 5 H s 47 0.746885 10 C py + 46 0.624222 10 C px 6 -0.545708 1 C s + 45 0.547072 10 C s 49 0.485650 11 H s + 19 -0.482286 3 H s 21 -0.481645 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.165477D+00 + MO Center= 2.6D-01, -2.2D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.722765 2 C px 30 -1.643422 6 C s + 31 1.390420 6 C px 18 1.357939 2 C pz + 17 -1.313051 2 C py 35 -0.733111 7 H s + 37 -0.727128 8 H s 15 0.721621 2 C s + 33 0.681084 6 C pz 45 0.682198 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423227D+00 + MO Center= 4.8D-01, -3.1D-01, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.287327 6 C s 26 -1.250232 6 C s + 11 -0.930236 2 C s 15 0.893963 2 C s + 16 -0.786255 2 C px 37 -0.607233 8 H s + 35 -0.601036 7 H s 2 -0.540105 1 C s + 41 -0.540784 10 C s 45 0.515308 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514954D+00 + MO Center= 6.5D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.084422 2 C py 32 -2.181264 6 C py + 16 2.167022 2 C px 31 -1.477088 6 C px + 45 -1.384640 10 C s 18 -1.357814 2 C pz + 6 1.349773 1 C s 33 0.970815 6 C pz + 7 0.861667 1 C px 35 -0.744621 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742499D+00 + MO Center= 4.4D-01, -2.8D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.724408 6 C s 6 -1.916206 1 C s + 45 -1.875922 10 C s 15 -1.800305 2 C s + 16 -1.666595 2 C px 26 -1.312167 6 C s + 31 -0.946742 6 C px 41 0.948293 10 C s + 2 0.935113 1 C s 18 -0.785551 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912857D+00 + MO Center= 3.7D-02, -9.3D-02, 2.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.930025 2 C s 45 -2.703884 10 C s + 6 -2.664645 1 C s 30 -2.173033 6 C s + 11 -1.621344 2 C s 41 0.964769 10 C s + 2 0.954187 1 C s 7 -0.610727 1 C px + 31 0.576329 6 C px 52 0.498802 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033069D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.064380 1 C s 45 -4.024054 10 C s + 17 2.232850 2 C py 16 1.591867 2 C px + 2 -1.497214 1 C s 41 1.484702 10 C s + 18 -0.980426 2 C pz 32 -0.870157 6 C py + 7 0.757683 1 C px 47 0.724338 10 C py + + + center of mass + -------------- + x = 0.16403538 y = -0.23602298 z = 0.08886648 + + moments of inertia (a.u.) + ------------------ + 217.269370693149 -23.355777582096 -24.369432549584 + -23.355777582096 251.713048775718 79.450024494072 + -24.369432549584 79.450024494072 341.396421796060 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161177 -2.120187 -2.120187 4.079197 + 1 0 1 0 0.072332 3.534429 3.534429 -6.996525 + 1 0 0 1 -0.089790 -1.149093 -1.149093 2.208396 + + 2 2 0 0 -19.127946 -70.817428 -70.817428 122.506910 + 2 1 1 0 0.301416 -7.188695 -7.188695 14.678807 + 2 1 0 1 0.198418 -7.394942 -7.394942 14.988303 + 2 0 2 0 -19.425985 -61.117157 -61.117157 102.808329 + 2 0 1 1 -0.794918 24.912299 24.912299 -50.619515 + 2 0 0 2 -20.380741 -32.349549 -32.349549 44.318357 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.245403 -1.572737 0.359464 -0.001633 -0.000561 0.000127 + 2 C 0.326271 -0.312092 0.183904 -0.000249 0.000280 0.000307 + 3 H -2.963812 -1.993268 -1.541772 0.000342 0.000314 -0.000146 + 4 H -3.611935 -0.303682 1.269640 0.000083 0.000347 -0.000249 + 5 H -2.146405 -3.333982 1.436497 0.000452 0.000050 -0.000103 + 6 C 2.408078 -1.304647 1.209074 0.000328 -0.000362 0.000570 + 7 H 2.372400 -3.083240 2.238187 0.000167 -0.001322 0.000467 + 8 H 4.230244 -0.370654 1.035169 0.000722 0.000892 -0.000660 + 9 H -0.248522 1.818880 -3.243604 0.000179 -0.000783 0.000171 + 10 C 0.365260 2.151220 -1.289417 -0.000566 0.001233 -0.001246 + 11 H -0.940178 3.525811 -0.444211 -0.000012 0.000137 0.000391 + 12 H 2.262166 2.973146 -1.319659 0.000187 -0.000224 0.000370 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 9 energy= -156.373195 + string: sum0,sum0_old= 9.5657704429129688E-004 1.2503068873466971E-003 1 T 1.0000000000000000 7 + string: gmax,grms,xrms,xmax= 1.4921058429026399E-002 1.6300792791654993E-003 8.1803162573626017E-003 0.17389324863630012 +@zts 7 0.008180 0.173893 -156.3659875 -156.3727220 -156.3732425 -156.3659875 -156.3716401 96.8 + string: Path Energy # 7 + string: 1 -156.36598746779262 + string: 2 -156.36929106147551 + string: 3 -156.37123612928582 + string: 4 -156.37222928913462 + string: 5 -156.37252079238795 + string: 6 -156.37272201440737 + string: 7 -156.37290612763064 + string: 8 -156.37307112289136 + string: 9 -156.37319457659675 + string: 10 -156.37324254913509 + string: iteration # 8 + string: Fixed Point step + string: = 1.5311447406067183E-004 + string: = 1.1839302744045370E-003 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 96.9 + Time prior to 1st pass: 96.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3694146756 -2.76D+02 5.87D-05 7.70D-06 97.0 + d= 0,ls=0.0,diis 2 -156.3694158988 -1.22D-06 1.87D-05 3.27D-07 97.0 + d= 0,ls=0.0,diis 3 -156.3694158842 1.46D-08 1.16D-05 4.69D-07 97.1 + d= 0,ls=0.0,diis 4 -156.3694159436 -5.94D-08 2.32D-06 2.58D-08 97.1 + + + Total DFT energy = -156.369415943558 + One electron energy = -445.828908614649 + Coulomb energy = 194.191002549680 + Exchange-Corr. energy = -24.605107582782 + Nuclear repulsion energy = 119.873597704194 + + Numeric. integr. density = 31.999990158574 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012695D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985382 2 C s 11 0.110220 2 C s + 15 -0.096235 2 C s 30 0.033603 6 C s + 1 -0.026726 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011356D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 8.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981692 1 C s 2 0.112299 1 C s + 6 -0.095286 1 C s 40 -0.092841 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011070D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981651 10 C s 41 0.111972 10 C s + 45 -0.093586 10 C s 1 0.091522 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009878D+01 + MO Center= 1.3D+00, -6.9D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985160 6 C s 26 0.106593 6 C s + 30 -0.081652 6 C s 15 0.025633 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.068849D-01 + MO Center= 1.2D-01, -1.1D-01, 5.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332764 2 C s 45 0.247184 10 C s + 6 0.229680 1 C s 30 0.194813 6 C s + 11 0.171182 2 C s 10 -0.162517 2 C s + 26 0.112024 6 C s 40 -0.103488 10 C s + 41 0.102423 10 C s 25 -0.101394 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.912465D-01 + MO Center= -5.7D-01, -8.8D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508279 1 C s 45 -0.409896 10 C s + 1 -0.166100 1 C s 2 0.156970 1 C s + 40 0.133662 10 C s 41 -0.125502 10 C s + 13 -0.100748 2 C py 23 0.100972 5 H s + 12 -0.100214 2 C px 19 0.093791 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786784D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414971 6 C s 45 -0.351868 10 C s + 6 -0.214809 1 C s 26 0.172804 6 C s + 25 -0.164313 6 C s 12 0.152337 2 C px + 40 0.114662 10 C s 41 -0.109757 10 C s + 34 0.097731 7 H s 13 -0.097017 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.183434D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470029 2 C s 30 -0.279245 6 C s + 45 -0.198345 10 C s 6 -0.186528 1 C s + 27 -0.179417 6 C px 3 0.146487 1 C px + 43 -0.143238 10 C py 11 0.137728 2 C s + 10 -0.134228 2 C s 36 -0.125680 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.517238D-01 + MO Center= 4.4D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.224975 6 C py 3 -0.165895 1 C px + 34 -0.158121 7 H s 32 0.141855 6 C py + 13 0.138509 2 C py 12 0.134993 2 C px + 36 0.134143 8 H s 35 -0.126784 7 H s + 43 -0.122672 10 C py 42 0.120742 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.443584D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.192684 6 C px 4 0.187115 1 C py + 42 -0.178887 10 C px 12 -0.177807 2 C px + 23 -0.150217 5 H s 51 -0.149559 12 H s + 30 0.137813 6 C s 43 -0.137105 10 C py + 8 0.133098 1 C py 46 -0.131494 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.361466D-01 + MO Center= -4.2D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.234330 10 C pz 38 -0.169478 9 H s + 48 0.168637 10 C pz 5 0.160722 1 C pz + 39 -0.150366 9 H s 4 0.144413 1 C py + 21 0.129012 4 H s 49 0.128285 11 H s + 43 0.125996 10 C py 9 0.117320 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.879111D-01 + MO Center= -8.5D-01, -9.1D-03, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.277751 1 C pz 9 0.221828 1 C pz + 19 -0.192561 3 H s 44 -0.189931 10 C pz + 20 -0.177708 3 H s 21 0.151313 4 H s + 48 -0.151930 10 C pz 38 0.149048 9 H s + 43 -0.148539 10 C py 49 -0.140614 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.701653D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210009 1 C py 23 -0.196497 5 H s + 27 -0.193694 6 C px 24 -0.183993 5 H s + 8 0.170835 1 C py 3 -0.166303 1 C px + 42 0.146230 10 C px 5 -0.143004 1 C pz + 36 -0.142898 8 H s 37 -0.142163 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.597932D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270780 10 C px 12 -0.231472 2 C px + 46 0.225788 10 C px 51 0.182703 12 H s + 52 0.181470 12 H s 3 0.177599 1 C px + 27 0.157947 6 C px 50 -0.144599 11 H s + 16 -0.143615 2 C px 7 0.136624 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.334202D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.253203 2 C py 43 -0.216372 10 C py + 17 0.175389 2 C py 3 -0.173818 1 C px + 44 0.170369 10 C pz 35 0.165479 7 H s + 47 -0.165938 10 C py 4 -0.158935 1 C py + 28 -0.154043 6 C py 34 0.149603 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407565D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329383 6 C pz 29 0.303203 6 C pz + 18 0.282345 2 C pz 14 0.273005 2 C pz + 32 0.184326 6 C py 28 0.173638 6 C py + 13 0.136546 2 C py 17 0.135726 2 C py + 39 0.132982 9 H s 20 0.127872 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.750491D-02 + MO Center= 5.2D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551697 6 C pz 18 0.536973 2 C pz + 20 0.339770 3 H s 14 0.326931 2 C pz + 32 -0.319505 6 C py 17 0.297561 2 C py + 39 0.292126 9 H s 29 -0.290129 6 C pz + 22 -0.212143 4 H s 50 -0.199902 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.184052D-01 + MO Center= -2.4D-01, 6.8D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.242592 1 C s 45 1.222269 10 C s + 22 -0.667671 4 H s 39 -0.653652 9 H s + 52 -0.647029 12 H s 50 -0.642601 11 H s + 24 -0.638602 5 H s 30 0.638601 6 C s + 20 -0.630747 3 H s 37 -0.534700 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.556556D-01 + MO Center= -3.6D-02, 2.0D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.864811 12 H s 46 -0.799490 10 C px + 24 0.780916 5 H s 50 -0.680929 11 H s + 39 -0.654749 9 H s 22 -0.596796 4 H s + 37 0.565229 8 H s 8 0.481388 1 C py + 20 -0.473353 3 H s 30 -0.440004 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.685543D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.031413 7 H s 37 -0.907477 8 H s + 24 0.703005 5 H s 32 0.680354 6 C py + 8 0.609654 1 C py 52 -0.466246 12 H s + 22 -0.414221 4 H s 50 0.404484 11 H s + 6 0.395646 1 C s 46 0.385808 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.834823D-01 + MO Center= -7.1D-01, 8.8D-02, -3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.777929 1 C s 45 -1.543511 10 C s + 20 -0.847986 3 H s 22 -0.838011 4 H s + 39 0.787815 9 H s 24 -0.763547 5 H s + 50 0.710260 11 H s 52 0.701972 12 H s + 7 -0.304934 1 C px 47 -0.236589 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.902664D-01 + MO Center= 1.2D-01, -9.6D-02, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.129952 6 C s 39 0.884938 9 H s + 37 -0.741944 8 H s 20 0.672180 3 H s + 35 -0.673579 7 H s 50 -0.654079 11 H s + 22 -0.642343 4 H s 45 -0.623888 10 C s + 48 0.584200 10 C pz 8 0.516166 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.998808D-01 + MO Center= 1.8D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.425582 6 C s 35 -0.876114 7 H s + 45 -0.778405 10 C s 37 -0.766453 8 H s + 22 0.739885 4 H s 9 -0.689848 1 C pz + 20 -0.666790 3 H s 50 0.628106 11 H s + 52 0.623346 12 H s 6 -0.523407 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.076816D-01 + MO Center= -8.1D-01, 3.1D-01, -5.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.060375 3 H s 39 -1.033775 9 H s + 50 1.006191 11 H s 9 0.832444 1 C pz + 22 -0.835929 4 H s 48 -0.809016 10 C pz + 47 -0.530758 10 C py 8 0.326199 1 C py + 45 -0.266356 10 C s 52 0.262913 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354154D-01 + MO Center= 2.1D-01, -1.8D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.064990 5 H s 52 -1.011975 12 H s + 35 -0.818343 7 H s 46 0.819545 10 C px + 37 0.689956 8 H s 8 0.680485 1 C py + 22 -0.611167 4 H s 45 0.576396 10 C s + 50 0.571159 11 H s 32 -0.478709 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.552364D-01 + MO Center= -2.5D-01, -3.6D-02, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.869212 2 C s 6 -1.112167 1 C s + 45 -1.077610 10 C s 7 -0.999475 1 C px + 47 0.975291 10 C py 30 -0.734582 6 C s + 16 -0.608022 2 C px 8 -0.533273 1 C py + 48 -0.376233 10 C pz 46 0.367647 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.454179D-01 + MO Center= 2.9D-01, -1.4D-01, 9.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.790327 2 C py 16 1.350454 2 C px + 7 1.277390 1 C px 32 -1.212669 6 C py + 45 -1.210833 10 C s 37 1.151077 8 H s + 47 1.140075 10 C py 6 1.124953 1 C s + 35 -1.096309 7 H s 18 -0.771532 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332853D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.921524 6 C s 16 -2.594491 2 C px + 31 -2.435606 6 C px 15 -2.326593 2 C s + 17 1.274256 2 C py 32 1.170910 6 C py + 18 -1.151182 2 C pz 33 -0.983469 6 C pz + 8 -0.854374 1 C py 46 0.816462 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.501968D-01 + MO Center= -4.0D-01, 9.8D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.586917 10 C px 8 0.569915 1 C py + 42 0.460459 10 C px 4 -0.452256 1 C py + 9 -0.370632 1 C pz 23 0.365623 5 H s + 51 0.355286 12 H s 47 -0.346712 10 C py + 15 -0.307421 2 C s 27 -0.302158 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.896955D-01 + MO Center= -3.6D-01, -5.6D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.067495 1 C px 3 -0.701308 1 C px + 16 0.629424 2 C px 32 -0.563357 6 C py + 46 -0.446347 10 C px 31 -0.410013 6 C px + 6 0.357064 1 C s 48 -0.352885 10 C pz + 27 0.319125 6 C px 15 -0.292044 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.049383D-01 + MO Center= 4.0D-01, -4.9D-02, 3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.824970 10 C py 29 -0.604628 6 C pz + 9 0.572798 1 C pz 33 0.551717 6 C pz + 43 -0.447736 10 C py 14 -0.385983 2 C pz + 17 0.383947 2 C py 16 -0.326461 2 C px + 49 -0.282530 11 H s 5 -0.274364 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.176188D-01 + MO Center= 1.7D-01, 2.1D-01, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.706318 2 C px 47 -0.698053 10 C py + 48 0.651612 10 C pz 8 0.611378 1 C py + 15 -0.578831 2 C s 43 0.502524 10 C py + 7 0.495792 1 C px 44 -0.480515 10 C pz + 30 -0.434396 6 C s 18 0.413387 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675492D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925481 10 C pz 9 -0.744296 1 C pz + 47 0.606412 10 C py 44 -0.583180 10 C pz + 8 -0.579086 1 C py 5 0.458700 1 C pz + 19 -0.342733 3 H s 38 0.342116 9 H s + 4 0.319573 1 C py 21 0.309837 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.154494D-01 + MO Center= 5.9D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.692417 6 C pz 29 -0.612563 6 C pz + 17 -0.566802 2 C py 32 0.537063 6 C py + 16 0.523488 2 C px 30 -0.497223 6 C s + 28 -0.477431 6 C py 48 -0.455752 10 C pz + 9 -0.324643 1 C pz 14 0.322542 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.427301D-01 + MO Center= 3.9D-01, -7.2D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.810302 2 C px 17 0.765400 2 C py + 13 -0.645420 2 C py 47 0.635230 10 C py + 30 -0.541249 6 C s 8 0.512391 1 C py + 34 0.476340 7 H s 48 -0.458605 10 C pz + 9 -0.391928 1 C pz 51 -0.375457 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.523654D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.649460 1 C px 36 -0.644894 8 H s + 12 -0.587421 2 C px 31 0.497132 6 C px + 17 0.469953 2 C py 16 0.465511 2 C px + 30 0.457051 6 C s 34 -0.435229 7 H s + 27 -0.411025 6 C px 46 0.342992 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.819081D-01 + MO Center= -9.6D-02, -3.2D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.548065 2 C pz 9 -1.016229 1 C pz + 16 1.013977 2 C px 30 -0.952054 6 C s + 45 0.740276 10 C s 46 -0.703182 10 C px + 14 -0.631848 2 C pz 6 0.575967 1 C s + 17 -0.530712 2 C py 7 -0.483007 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.332829D-01 + MO Center= -1.8D-01, -2.4D-02, -8.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.196860 1 C py 16 1.186945 2 C px + 17 -1.096519 2 C py 48 0.993716 10 C pz + 30 -0.888647 6 C s 46 -0.833697 10 C px + 9 0.720848 1 C pz 47 0.715572 10 C py + 22 -0.711685 4 H s 50 -0.707462 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.763606D-01 + MO Center= -6.5D-01, 2.0D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.911127 2 C px 30 -0.809572 6 C s + 18 0.689805 2 C pz 20 -0.551202 3 H s + 9 -0.543617 1 C pz 19 0.533296 3 H s + 8 0.525883 1 C py 17 -0.500435 2 C py + 38 0.483224 9 H s 21 0.474904 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.936416D-01 + MO Center= 1.9D-01, 8.7D-02, -7.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.426661 10 C px 17 -1.017553 2 C py + 16 -0.928622 2 C px 52 -0.897071 12 H s + 6 -0.782649 1 C s 9 -0.769258 1 C pz + 8 0.765155 1 C py 24 0.704693 5 H s + 37 -0.696032 8 H s 42 -0.682983 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042348D+00 + MO Center= -6.1D-01, -3.7D-02, -2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.829218 3 H s 18 0.696849 2 C pz + 19 -0.634735 3 H s 50 -0.532054 11 H s + 37 -0.525930 8 H s 39 0.527388 9 H s + 21 0.514341 4 H s 49 0.485907 11 H s + 22 -0.481144 4 H s 31 0.481608 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056132D+00 + MO Center= 6.4D-01, -4.6D-01, 4.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.382932 6 C py 35 1.229102 7 H s + 37 -1.224773 8 H s 31 0.881827 6 C px + 46 -0.790744 10 C px 22 0.764682 4 H s + 28 -0.682994 6 C py 8 -0.596441 1 C py + 52 0.554602 12 H s 33 -0.542966 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084053D+00 + MO Center= -4.8D-01, 3.4D-01, -7.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.125444 9 H s 20 -0.910063 3 H s + 38 -0.739706 9 H s 50 -0.735648 11 H s + 22 0.671829 4 H s 19 0.549693 3 H s + 48 0.484137 10 C pz 9 -0.445319 1 C pz + 44 -0.421560 10 C pz 47 0.420603 10 C py + + Vector 44 Occ=0.000000D+00 E= 1.088109D+00 + MO Center= -4.5D-01, -1.9D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.808556 5 H s 24 -0.608284 5 H s + 32 -0.605190 6 C py 51 -0.565644 12 H s + 46 0.506307 10 C px 31 -0.499577 6 C px + 49 0.493821 11 H s 21 -0.480570 4 H s + 22 0.471779 4 H s 50 -0.447230 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115901D+00 + MO Center= 1.2D-01, -2.0D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.024713 5 H s 51 -0.749934 12 H s + 52 0.747025 12 H s 23 -0.718800 5 H s + 35 -0.619605 7 H s 30 0.546163 6 C s + 37 -0.527114 8 H s 6 -0.500983 1 C s + 31 0.500973 6 C px 16 -0.372064 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147320D+00 + MO Center= -1.3D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.026542 10 C py 52 -0.961591 12 H s + 17 0.691859 2 C py 6 -0.609586 1 C s + 24 0.600501 5 H s 50 -0.596503 11 H s + 16 -0.592898 2 C px 46 0.590411 10 C px + 31 -0.548786 6 C px 38 0.529113 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164427D+00 + MO Center= 2.2D-03, -2.8D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.619828 2 C px 30 -1.587758 6 C s + 31 1.377173 6 C px 17 -1.288559 2 C py + 18 1.139772 2 C pz 45 0.858165 10 C s + 8 0.776396 1 C py 35 -0.722235 7 H s + 12 -0.636064 2 C px 15 0.638458 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.429096D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.333344 6 C s 26 -1.262328 6 C s + 11 -0.926509 2 C s 15 0.882851 2 C s + 16 -0.846308 2 C px 37 -0.628039 8 H s + 35 -0.600708 7 H s 2 -0.549061 1 C s + 45 0.544003 10 C s 41 -0.528760 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516188D+00 + MO Center= 6.6D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.091232 2 C py 32 -2.265690 6 C py + 16 2.240357 2 C px 45 -1.599342 10 C s + 31 -1.437875 6 C px 18 -1.344402 2 C pz + 6 1.308298 1 C s 33 1.039766 6 C pz + 7 0.824942 1 C px 35 -0.821493 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752759D+00 + MO Center= 4.3D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.628354 6 C s 6 -2.186909 1 C s + 16 -1.826394 2 C px 45 -1.767692 10 C s + 15 -1.648931 2 C s 26 -1.284258 6 C s + 2 0.982855 1 C s 41 0.971337 10 C s + 31 -0.831651 6 C px 32 0.731096 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.903932D+00 + MO Center= 1.4D-01, -4.1D-03, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.094222 2 C s 45 -2.935837 10 C s + 30 -2.376616 6 C s 6 -2.261690 1 C s + 11 -1.650670 2 C s 41 1.038678 10 C s + 2 0.788605 1 C s 31 0.639672 6 C px + 47 0.559393 10 C py 7 -0.547889 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044007D+00 + MO Center= -5.8D-01, 8.3D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.261589 1 C s 45 -3.847047 10 C s + 17 2.181423 2 C py 16 1.650666 2 C px + 2 -1.555415 1 C s 41 1.439628 10 C s + 18 -0.873735 2 C pz 7 0.796243 1 C px + 32 -0.794872 6 C py 47 0.759046 10 C py + + + center of mass + -------------- + x = 0.16204608 y = -0.23508062 z = 0.10855385 + + moments of inertia (a.u.) + ------------------ + 209.333706838471 -22.995890192746 -21.996327648561 + -22.995890192746 248.367381435554 74.766698505711 + -21.996327648561 74.766698505711 340.344122350028 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159263 -2.115883 -2.115883 4.072503 + 1 0 1 0 0.046003 3.573563 3.573563 -7.101122 + 1 0 0 1 -0.113461 -1.407642 -1.407642 2.701823 + + 2 2 0 0 -19.122782 -71.344154 -71.344154 123.565526 + 2 1 1 0 0.362533 -7.106863 -7.106863 14.576259 + 2 1 0 1 0.059178 -6.686238 -6.686238 13.431653 + 2 0 2 0 -19.437264 -60.138927 -60.138927 100.840590 + 2 0 1 1 -0.575114 23.494307 23.494307 -47.563727 + 2 0 0 2 -20.489825 -30.791302 -30.791302 41.092779 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260232 -1.549179 0.362221 -0.000055 0.000824 -0.002015 + 2 C 0.303403 -0.281646 0.272634 -0.000989 0.001374 -0.001290 + 3 H -2.889315 -2.081474 -1.548846 -0.001870 -0.000957 -0.000790 + 4 H -3.693427 -0.264375 1.130101 0.000167 -0.000049 -0.001320 + 5 H -2.191106 -3.255045 1.517832 0.001407 0.001865 -0.001372 + 6 C 2.418971 -1.313941 1.148879 -0.000471 0.000249 -0.005424 + 7 H 2.406483 -3.085495 2.162543 -0.002021 0.004201 -0.000660 + 8 H 4.216907 -0.357737 0.903026 -0.001118 0.001528 -0.002291 + 9 H 0.026751 1.470955 -3.150053 0.005447 -0.014567 0.006717 + 10 C 0.374463 2.133092 -1.218840 -0.000994 0.001431 0.001969 + 11 H -1.047954 3.490823 -0.548398 0.001407 0.002724 0.006704 + 12 H 2.224534 3.051265 -1.153748 -0.000909 0.001377 -0.000227 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 2 energy= -156.369416 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 97.4 + Time prior to 1st pass: 97.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3713119552 -2.76D+02 1.11D-04 3.34D-05 97.5 + d= 0,ls=0.0,diis 2 -156.3713166213 -4.67D-06 5.63D-05 3.68D-06 97.5 + d= 0,ls=0.0,diis 3 -156.3713166170 4.33D-09 3.36D-05 3.64D-06 97.5 + d= 0,ls=0.0,diis 4 -156.3713170718 -4.55D-07 7.28D-06 2.72D-07 97.6 + + + Total DFT energy = -156.371317071829 + One electron energy = -445.385394171255 + Coulomb energy = 193.965648903434 + Exchange-Corr. energy = -24.600325668060 + Nuclear repulsion energy = 119.648753864052 + + Numeric. integr. density = 31.999993597374 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012814D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985461 2 C s 11 0.110125 2 C s + 15 -0.095695 2 C s 30 0.033297 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011321D+01 + MO Center= -1.2D+00, -7.9D-01, 1.8D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978713 1 C s 40 -0.120943 10 C s + 2 0.112026 1 C s 6 -0.095206 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011105D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.978578 10 C s 1 0.119693 1 C s + 41 0.111487 10 C s 45 -0.092800 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010000D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985123 6 C s 26 0.106515 6 C s + 30 -0.081255 6 C s 15 0.025375 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.053189D-01 + MO Center= 1.2D-01, -1.2D-01, 5.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333116 2 C s 45 0.244039 10 C s + 6 0.234505 1 C s 30 0.195679 6 C s + 11 0.171298 2 C s 10 -0.162265 2 C s + 26 0.112354 6 C s 40 -0.102295 10 C s + 25 -0.101700 6 C s 41 0.101501 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.908959D-01 + MO Center= -5.5D-01, -4.8D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.500882 1 C s 45 -0.418300 10 C s + 1 -0.163905 1 C s 2 0.154958 1 C s + 40 0.136607 10 C s 41 -0.128468 10 C s + 13 -0.100699 2 C py 23 0.099507 5 H s + 12 -0.097820 2 C px 19 0.092855 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786862D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415296 6 C s 45 -0.346803 10 C s + 6 -0.225260 1 C s 26 0.172609 6 C s + 25 -0.163962 6 C s 12 0.153208 2 C px + 40 0.112990 10 C s 41 -0.108179 10 C s + 34 0.096651 7 H s 13 -0.093553 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.194192D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467693 2 C s 30 -0.281413 6 C s + 45 -0.192140 10 C s 6 -0.187254 1 C s + 27 -0.179219 6 C px 3 0.143972 1 C px + 43 -0.141601 10 C py 11 0.138211 2 C s + 10 -0.134390 2 C s 34 -0.125445 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514859D-01 + MO Center= 4.5D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.226592 6 C py 3 -0.171184 1 C px + 34 -0.156898 7 H s 13 0.145666 2 C py + 32 0.144346 6 C py 12 0.135461 2 C px + 36 0.134025 8 H s 35 -0.125790 7 H s + 42 0.125813 10 C px 27 0.119437 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.442232D-01 + MO Center= 1.6D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.195444 6 C px 4 0.193952 1 C py + 12 -0.176831 2 C px 42 -0.177598 10 C px + 23 -0.153700 5 H s 51 -0.147072 12 H s + 8 0.138572 1 C py 30 0.131383 6 C s + 43 -0.131903 10 C py 46 -0.130708 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.336146D-01 + MO Center= -4.7D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.224055 10 C pz 5 0.182511 1 C pz + 48 0.163239 10 C pz 38 -0.161222 9 H s + 39 -0.144973 9 H s 4 0.136911 1 C py + 9 0.133321 1 C pz 43 0.133622 10 C py + 49 0.129829 11 H s 21 0.128351 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.864738D-01 + MO Center= -7.9D-01, 7.9D-02, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.265705 1 C pz 9 0.212293 1 C pz + 44 -0.204561 10 C pz 19 -0.184894 3 H s + 20 -0.169602 3 H s 48 -0.162939 10 C pz + 38 0.159661 9 H s 43 -0.153644 10 C py + 21 0.150986 4 H s 49 -0.142265 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.696269D-01 + MO Center= -2.6D-01, -4.8D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210538 1 C py 23 -0.195487 5 H s + 24 -0.183908 5 H s 27 -0.179754 6 C px + 8 0.170180 1 C py 42 0.168891 10 C px + 3 -0.149505 1 C px 5 -0.144894 1 C pz + 36 -0.139993 8 H s 37 -0.137372 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.624487D-01 + MO Center= 1.9D-01, 4.5D-01, -2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.257027 10 C px 12 -0.230084 2 C px + 46 0.214810 10 C px 3 0.177880 1 C px + 51 0.168487 12 H s 27 0.167019 6 C px + 52 0.164166 12 H s 50 -0.145269 11 H s + 16 -0.143325 2 C px 7 0.136695 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.338200D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.242329 2 C py 43 -0.214247 10 C py + 3 -0.186447 1 C px 17 0.167151 2 C py + 47 -0.165371 10 C py 4 -0.159351 1 C py + 35 0.160008 7 H s 44 0.157001 10 C pz + 28 -0.150884 6 C py 37 -0.148157 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.410015D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331833 6 C pz 29 0.305442 6 C pz + 18 0.278295 2 C pz 14 0.268848 2 C pz + 32 0.179973 6 C py 28 0.168987 6 C py + 13 0.144815 2 C py 17 0.142205 2 C py + 39 0.131603 9 H s 20 0.128363 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.649950D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.555374 6 C pz 18 0.528762 2 C pz + 14 0.324631 2 C pz 20 0.324685 3 H s + 32 -0.310723 6 C py 17 0.304056 2 C py + 39 0.299641 9 H s 29 -0.293160 6 C pz + 22 -0.215591 4 H s 50 -0.201221 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.193135D-01 + MO Center= -2.2D-01, 5.6D-02, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252891 1 C s 45 1.221513 10 C s + 52 -0.669040 12 H s 22 -0.664731 4 H s + 24 -0.654575 5 H s 30 0.644880 6 C s + 50 -0.639977 11 H s 20 -0.629246 3 H s + 39 -0.630525 9 H s 37 -0.543370 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.572704D-01 + MO Center= -7.7D-02, 2.2D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.863219 12 H s 46 -0.802197 10 C px + 24 0.752426 5 H s 50 -0.695078 11 H s + 22 -0.644187 4 H s 39 -0.641899 9 H s + 37 0.574771 8 H s 20 -0.509352 3 H s + 8 0.483772 1 C py 31 -0.440461 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.679984D-01 + MO Center= 5.0D-01, -5.6D-01, 4.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.049764 7 H s 37 -0.877054 8 H s + 32 0.680928 6 C py 24 0.659663 5 H s + 8 0.580937 1 C py 6 0.467988 1 C s + 45 -0.452574 10 C s 22 -0.429312 4 H s + 52 -0.427082 12 H s 50 0.417745 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.838320D-01 + MO Center= -6.6D-01, 5.9D-02, -2.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.748956 1 C s 45 -1.555850 10 C s + 20 -0.838434 3 H s 24 -0.841479 5 H s + 39 0.783640 9 H s 22 -0.755704 4 H s + 50 0.723867 11 H s 52 0.710020 12 H s + 7 -0.288315 1 C px 37 0.268619 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.900050D-01 + MO Center= 3.4D-01, -1.8D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.278586 6 C s 39 0.844234 9 H s + 37 -0.825363 8 H s 35 -0.760590 7 H s + 45 -0.761410 10 C s 20 0.599042 3 H s + 22 -0.595917 4 H s 52 0.549492 12 H s + 50 -0.519341 11 H s 48 0.511287 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.003620D-01 + MO Center= -1.2D-01, -2.5D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.282147 6 C s 22 0.828539 4 H s + 20 -0.812231 3 H s 9 -0.797235 1 C pz + 35 -0.800174 7 H s 37 -0.660030 8 H s + 45 -0.648609 10 C s 50 0.637982 11 H s + 48 -0.519073 10 C pz 52 0.518050 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.068051D-01 + MO Center= -7.4D-01, 4.3D-01, -5.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.069638 9 H s 50 1.058970 11 H s + 20 0.978825 3 H s 48 -0.833400 10 C pz + 22 -0.814418 4 H s 9 0.758976 1 C pz + 47 -0.572872 10 C py 8 0.342681 1 C py + 52 0.258966 12 H s 45 -0.237406 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.351330D-01 + MO Center= 2.2D-01, -1.1D-01, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.042990 12 H s 24 1.036620 5 H s + 46 0.835396 10 C px 35 -0.767340 7 H s + 37 0.714496 8 H s 8 0.678763 1 C py + 22 -0.619189 4 H s 50 0.558903 11 H s + 45 0.519702 10 C s 32 -0.470871 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.530816D-01 + MO Center= -2.5D-01, -3.0D-02, -9.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.861317 2 C s 6 -1.134639 1 C s + 45 -1.050195 10 C s 7 -0.993724 1 C px + 47 0.946345 10 C py 30 -0.722429 6 C s + 16 -0.607602 2 C px 8 -0.529259 1 C py + 48 -0.415236 10 C pz 18 -0.359655 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.456242D-01 + MO Center= 2.8D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.794994 2 C py 16 1.316070 2 C px + 7 1.285881 1 C px 32 -1.187338 6 C py + 45 -1.168450 10 C s 37 1.140620 8 H s + 47 1.133161 10 C py 6 1.120465 1 C s + 35 -1.087826 7 H s 18 -0.784798 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.334573D-01 + MO Center= 1.1D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.900656 6 C s 16 -2.599177 2 C px + 31 -2.420464 6 C px 15 -2.321449 2 C s + 17 1.243031 2 C py 32 1.187061 6 C py + 18 -1.164548 2 C pz 33 -1.008154 6 C pz + 8 -0.857610 1 C py 46 0.814808 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.497647D-01 + MO Center= -3.9D-01, 8.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.591105 10 C px 8 0.563282 1 C py + 42 0.459077 10 C px 4 -0.445745 1 C py + 9 -0.375074 1 C pz 23 0.368387 5 H s + 51 0.354537 12 H s 47 -0.318781 10 C py + 27 -0.310452 6 C px 15 -0.286279 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.900749D-01 + MO Center= -3.2D-01, -5.1D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.055809 1 C px 3 -0.689705 1 C px + 32 -0.589164 6 C py 16 0.584550 2 C px + 46 -0.450155 10 C px 31 -0.405869 6 C px + 48 -0.365297 10 C pz 6 0.337454 1 C s + 47 0.310822 10 C py 27 0.302996 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.024272D-01 + MO Center= 3.8D-01, -4.7D-02, 2.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.807692 10 C py 29 -0.593867 6 C pz + 9 0.570780 1 C pz 33 0.529250 6 C pz + 43 -0.448037 10 C py 14 -0.387633 2 C pz + 16 -0.368926 2 C px 17 0.368420 2 C py + 49 -0.282120 11 H s 5 -0.266835 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.155447D-01 + MO Center= 1.6D-01, 2.0D-01, -2.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.701977 10 C py 16 0.698090 2 C px + 48 0.670434 10 C pz 15 -0.614532 2 C s + 8 0.609028 1 C py 7 0.502881 1 C px + 43 0.495486 10 C py 44 -0.474474 10 C pz + 30 -0.426351 6 C s 18 0.421062 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677384D-01 + MO Center= -3.5D-01, 1.3D-01, -8.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.909235 10 C pz 9 -0.798659 1 C pz + 8 -0.573610 1 C py 44 -0.564481 10 C pz + 47 0.558516 10 C py 5 0.480415 1 C pz + 19 -0.346064 3 H s 38 0.342729 9 H s + 4 0.331317 1 C py 21 0.307644 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.135078D-01 + MO Center= 6.5D-01, -2.9D-01, 3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.753505 6 C pz 29 -0.665737 6 C pz + 32 0.513474 6 C py 17 -0.485311 2 C py + 28 -0.456791 6 C py 16 0.432143 2 C px + 48 -0.401073 10 C pz 30 -0.377190 6 C s + 14 0.334028 2 C pz 9 -0.291085 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.421327D-01 + MO Center= 3.2D-01, -1.5D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.883315 2 C py 16 0.700818 2 C px + 47 0.693397 10 C py 13 -0.646096 2 C py + 48 -0.512012 10 C pz 8 0.497255 1 C py + 34 0.488464 7 H s 7 0.464152 1 C px + 30 -0.383034 6 C s 51 -0.356340 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.514605D-01 + MO Center= 9.4D-01, -5.2D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.648232 1 C px 36 -0.647919 8 H s + 12 -0.561967 2 C px 31 0.545568 6 C px + 30 0.492111 6 C s 34 -0.457973 7 H s + 17 0.433855 2 C py 27 -0.434722 6 C px + 16 0.401603 2 C px 46 0.365717 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.865226D-01 + MO Center= -6.9D-02, -1.8D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.531334 2 C pz 16 1.194014 2 C px + 30 -1.060182 6 C s 9 -1.049973 1 C pz + 46 -0.750196 10 C px 45 0.735353 10 C s + 6 0.642611 1 C s 14 -0.599166 2 C pz + 48 -0.494983 10 C pz 20 -0.471256 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.349015D-01 + MO Center= -1.7D-01, -1.1D-02, -9.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.203130 2 C px 8 1.178913 1 C py + 17 -1.055446 2 C py 48 0.963673 10 C pz + 30 -0.886581 6 C s 46 -0.874059 10 C px + 9 0.726811 1 C pz 22 -0.712997 4 H s + 50 -0.713640 11 H s 47 0.708837 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.752074D-01 + MO Center= -6.1D-01, 7.6D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.937882 2 C px 30 -0.804827 6 C s + 18 0.644186 2 C pz 8 0.516349 1 C py + 19 0.517721 3 H s 17 -0.497486 2 C py + 38 0.491128 9 H s 20 -0.483811 3 H s + 21 0.478935 4 H s 49 0.462668 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.943270D-01 + MO Center= 1.8D-01, 4.3D-03, -4.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.382829 10 C px 17 -1.026901 2 C py + 16 -0.883830 2 C px 52 -0.857829 12 H s + 8 0.810596 1 C py 9 -0.769566 1 C pz + 6 -0.762331 1 C s 24 0.732039 5 H s + 37 -0.700369 8 H s 35 0.689337 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042650D+00 + MO Center= -5.8D-01, 1.9D-02, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.803248 3 H s 18 0.693054 2 C pz + 19 -0.618618 3 H s 39 0.563691 9 H s + 50 -0.562853 11 H s 37 -0.505949 8 H s + 21 0.501288 4 H s 38 -0.503549 9 H s + 49 0.494822 11 H s 22 -0.466280 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054822D+00 + MO Center= 6.6D-01, -4.7D-01, 4.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.390799 6 C py 35 1.239391 7 H s + 37 -1.206764 8 H s 31 0.848679 6 C px + 46 -0.787797 10 C px 22 0.746204 4 H s + 28 -0.690382 6 C py 8 -0.591169 1 C py + 52 0.556840 12 H s 33 -0.540213 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.081850D+00 + MO Center= -6.5D-01, 3.3D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.105978 9 H s 20 -0.961943 3 H s + 50 -0.809257 11 H s 22 0.746100 4 H s + 38 -0.716622 9 H s 19 0.575317 3 H s + 9 -0.516624 1 C pz 48 0.508486 10 C pz + 49 0.475318 11 H s 44 -0.432673 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088606D+00 + MO Center= -3.4D-01, -2.3D-01, 1.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.827777 5 H s 24 -0.630468 5 H s + 51 -0.620384 12 H s 32 -0.615093 6 C py + 31 -0.504565 6 C px 46 0.498524 10 C px + 49 0.443976 11 H s 17 -0.432401 2 C py + 16 -0.423165 2 C px 21 -0.416113 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114501D+00 + MO Center= 2.9D-01, -1.2D-01, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.964022 5 H s 52 0.840961 12 H s + 51 -0.787016 12 H s 23 -0.693838 5 H s + 35 -0.623878 7 H s 37 -0.600071 8 H s + 31 0.590366 6 C px 30 0.481452 6 C s + 6 -0.455044 1 C s 27 -0.391093 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148349D+00 + MO Center= -4.1D-01, 4.5D-01, -4.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.941895 10 C py 52 -0.924145 12 H s + 24 0.684618 5 H s 8 0.655282 1 C py + 46 0.602679 10 C px 6 -0.586549 1 C s + 50 -0.578789 11 H s 38 0.515678 9 H s + 49 0.517652 11 H s 39 -0.473640 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.165202D+00 + MO Center= 1.0D-01, -2.6D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.693351 2 C px 30 -1.632375 6 C s + 31 1.403568 6 C px 17 -1.359943 2 C py + 18 1.216430 2 C pz 45 0.793383 10 C s + 35 -0.733467 7 H s 8 0.701996 1 C py + 15 0.671656 2 C s 37 -0.670684 8 H s + + Vector 48 Occ=0.000000D+00 E= 1.427418D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.318142 6 C s 26 -1.258167 6 C s + 11 -0.926373 2 C s 15 0.889171 2 C s + 16 -0.831387 2 C px 37 -0.624266 8 H s + 35 -0.596484 7 H s 2 -0.544356 1 C s + 45 0.543742 10 C s 41 -0.536792 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513606D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.085515 2 C py 32 -2.254061 6 C py + 16 2.227476 2 C px 45 -1.550771 10 C s + 31 -1.405640 6 C px 18 -1.336965 2 C pz + 6 1.309985 1 C s 33 1.022193 6 C pz + 7 0.832403 1 C px 35 -0.808786 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749155D+00 + MO Center= 4.5D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.665498 6 C s 6 -2.111169 1 C s + 16 -1.815618 2 C px 45 -1.786518 10 C s + 15 -1.711616 2 C s 26 -1.293544 6 C s + 41 0.970973 10 C s 2 0.956242 1 C s + 31 -0.848121 6 C px 32 0.700440 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.906948D+00 + MO Center= 9.9D-02, -2.9D-02, 3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.030404 2 C s 45 -2.875128 10 C s + 6 -2.406247 1 C s 30 -2.284510 6 C s + 11 -1.642317 2 C s 41 1.015985 10 C s + 2 0.844430 1 C s 31 0.603013 6 C px + 7 -0.570031 1 C px 47 0.519102 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040251D+00 + MO Center= -5.7D-01, 1.0D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.206281 1 C s 45 -3.888803 10 C s + 17 2.172016 2 C py 16 1.636982 2 C px + 2 -1.544354 1 C s 41 1.449677 10 C s + 18 -0.900655 2 C pz 32 -0.823653 6 C py + 7 0.779479 1 C px 47 0.735207 10 C py + + + center of mass + -------------- + x = 0.16295296 y = -0.23438234 z = 0.10789753 + + moments of inertia (a.u.) + ------------------ + 211.257005669331 -22.611063967259 -22.394444127200 + -22.611063967259 249.607709266467 76.204562132911 + -22.394444127200 76.204562132911 340.968270739196 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157013 -2.128047 -2.128047 4.099082 + 1 0 1 0 0.046845 3.546567 3.546567 -7.046289 + 1 0 0 1 -0.123746 -1.384741 -1.384741 2.645736 + + 2 2 0 0 -19.104611 -71.355058 -71.355058 123.605504 + 2 1 1 0 0.308756 -6.967448 -6.967448 14.243653 + 2 1 0 1 0.081096 -6.806255 -6.806255 13.693605 + 2 0 2 0 -19.394505 -60.384809 -60.384809 101.375113 + 2 0 1 1 -0.662884 23.947485 23.947485 -48.557855 + 2 0 0 2 -20.482008 -31.173090 -31.173090 41.864171 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.257865 -1.549853 0.369210 -0.000223 0.000662 -0.000968 + 2 C 0.306468 -0.284987 0.267591 -0.001128 0.001047 -0.000089 + 3 H -2.868686 -2.069827 -1.547755 -0.000427 -0.000051 -0.000177 + 4 H -3.694278 -0.264047 1.130317 -0.000184 -0.000156 -0.001300 + 5 H -2.201653 -3.260440 1.520580 0.000823 0.001320 -0.001102 + 6 C 2.419200 -1.314903 1.166144 -0.000589 0.000184 -0.002567 + 7 H 2.430118 -3.107130 2.153448 -0.000233 0.001774 -0.000709 + 8 H 4.222183 -0.369483 0.911128 -0.000854 0.000942 -0.002136 + 9 H 0.011830 1.564220 -3.192005 0.003403 -0.008829 0.004610 + 10 C 0.372843 2.135363 -1.234736 -0.000725 0.000497 0.001576 + 11 H -1.062342 3.487223 -0.590631 0.001285 0.001753 0.003051 + 12 H 2.218032 3.059476 -1.148602 -0.001147 0.000857 -0.000188 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 3 energy= -156.371317 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 97.8 + Time prior to 1st pass: 97.8 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3722828891 -2.76D+02 2.10D-04 1.13D-04 97.9 + d= 0,ls=0.0,diis 2 -156.3723012190 -1.83D-05 9.34D-05 9.97D-06 97.9 + d= 0,ls=0.0,diis 3 -156.3723009700 2.49D-07 5.92D-05 1.18D-05 98.0 + d= 0,ls=0.0,diis 4 -156.3723024584 -1.49D-06 1.23D-05 7.79D-07 98.0 + d= 0,ls=0.0,diis 5 -156.3723025629 -1.05D-07 2.16D-06 7.85D-09 98.0 + + + Total DFT energy = -156.372302562874 + One electron energy = -444.802501094410 + Coulomb energy = 193.669157765127 + Exchange-Corr. energy = -24.592136650119 + Nuclear repulsion energy = 119.353177416528 + + Numeric. integr. density = 31.999999511617 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012965D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985525 2 C s 11 0.110010 2 C s + 15 -0.095005 2 C s 30 0.032946 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011307D+01 + MO Center= -1.1D+00, -7.2D-01, 1.5D-01, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.960851 1 C s 40 -0.222618 10 C s + 2 0.110213 1 C s 6 -0.094187 1 C s + 45 0.029245 10 C s 41 -0.027660 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011189D+01 + MO Center= 1.3D-01, 1.0D+00, -6.2D-01, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.960561 10 C s 1 0.221443 1 C s + 41 0.109096 10 C s 45 -0.089824 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010144D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985086 6 C s 26 0.106433 6 C s + 30 -0.080845 6 C s 15 0.025148 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.035113D-01 + MO Center= 1.1D-01, -1.3D-01, 6.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333244 2 C s 45 0.240718 10 C s + 6 0.239387 1 C s 30 0.197007 6 C s + 11 0.171292 2 C s 10 -0.161937 2 C s + 26 0.112660 6 C s 25 -0.102008 6 C s + 40 -0.100897 10 C s 41 0.100330 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.903655D-01 + MO Center= -5.3D-01, -2.1D-03, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.492449 1 C s 45 -0.427615 10 C s + 1 -0.161320 1 C s 2 0.152556 1 C s + 40 0.139882 10 C s 41 -0.131774 10 C s + 13 -0.100770 2 C py 23 0.097836 5 H s + 12 -0.094845 2 C px 19 0.091632 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.785778D-01 + MO Center= 4.7D-01, -1.5D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415700 6 C s 45 -0.339812 10 C s + 6 -0.237245 1 C s 26 0.172446 6 C s + 25 -0.163634 6 C s 12 0.154128 2 C px + 40 0.110769 10 C s 41 -0.106133 10 C s + 34 0.095506 7 H s 15 0.093111 2 C s + + Vector 8 Occ=2.000000D+00 E=-5.201697D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465474 2 C s 30 -0.283090 6 C s + 6 -0.188369 1 C s 45 -0.185922 10 C s + 27 -0.178891 6 C px 3 0.141567 1 C px + 43 -0.139962 10 C py 11 0.138574 2 C s + 10 -0.134516 2 C s 34 -0.127712 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.510941D-01 + MO Center= 4.5D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.224291 6 C py 3 -0.174331 1 C px + 34 -0.152930 7 H s 13 0.151933 2 C py + 32 0.144355 6 C py 36 0.135114 8 H s + 12 0.132045 2 C px 42 0.128082 10 C px + 27 0.123610 6 C px 35 -0.122993 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.439334D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197528 1 C py 27 0.194134 6 C px + 12 -0.177908 2 C px 42 -0.177505 10 C px + 23 -0.156184 5 H s 51 -0.144976 12 H s + 8 0.141565 1 C py 46 -0.130609 10 C px + 43 -0.126779 10 C py 30 0.125987 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.311728D-01 + MO Center= -5.3D-01, 2.1D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.213339 10 C pz 5 0.199866 1 C pz + 48 0.157034 10 C pz 38 -0.150592 9 H s + 9 0.146242 1 C pz 19 -0.136961 3 H s + 39 -0.137424 9 H s 4 0.134019 1 C py + 43 0.132942 10 C py 14 0.130909 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.850156D-01 + MO Center= -7.4D-01, 1.8D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.251320 1 C pz 44 -0.221187 10 C pz + 9 0.200865 1 C pz 19 -0.175104 3 H s + 48 -0.175806 10 C pz 38 0.169912 9 H s + 20 -0.159376 3 H s 43 -0.155392 10 C py + 39 0.152544 9 H s 21 0.151634 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.693126D-01 + MO Center= -1.0D-01, -2.6D-01, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.215592 10 C px 4 0.206209 1 C py + 23 -0.185358 5 H s 24 -0.175106 5 H s + 46 0.167608 10 C px 8 0.164276 1 C py + 51 0.153858 12 H s 27 -0.145530 6 C px + 52 0.144978 12 H s 5 -0.136901 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.647090D-01 + MO Center= 6.0D-02, 2.2D-01, -1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.232275 2 C px 42 -0.218076 10 C px + 3 -0.191293 1 C px 27 -0.191588 6 C px + 46 -0.184086 10 C px 7 -0.147131 1 C px + 16 0.145263 2 C px 50 0.136775 11 H s + 51 -0.136158 12 H s 52 -0.130280 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.336512D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.232083 2 C py 43 -0.213078 10 C py + 3 -0.197105 1 C px 47 -0.165829 10 C py + 17 0.159942 2 C py 4 -0.157507 1 C py + 35 0.154936 7 H s 37 -0.152937 8 H s + 7 -0.151332 1 C px 12 0.151888 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.411902D-01 + MO Center= 6.0D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.333363 6 C pz 29 0.306798 6 C pz + 18 0.274075 2 C pz 14 0.264805 2 C pz + 32 0.176705 6 C py 28 0.165100 6 C py + 13 0.152376 2 C py 17 0.148400 2 C py + 39 0.129778 9 H s 20 0.128409 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.542029D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.557734 6 C pz 18 0.521637 2 C pz + 14 0.322192 2 C pz 17 0.309858 2 C py + 20 0.305784 3 H s 32 -0.302183 6 C py + 39 0.302200 9 H s 29 -0.295853 6 C pz + 22 -0.221712 4 H s 50 -0.206135 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.197573D-01 + MO Center= -2.0D-01, 5.3D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253429 1 C s 45 1.223272 10 C s + 52 -0.686554 12 H s 24 -0.663570 5 H s + 22 -0.657592 4 H s 30 0.651582 6 C s + 50 -0.639145 11 H s 20 -0.626473 3 H s + 39 -0.613385 9 H s 37 -0.548907 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.582383D-01 + MO Center= -8.7D-02, 2.5D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.859785 12 H s 46 0.809396 10 C px + 24 -0.720621 5 H s 50 0.712413 11 H s + 22 0.663001 4 H s 39 0.641683 9 H s + 37 -0.597176 8 H s 20 0.532775 3 H s + 8 -0.478593 1 C py 31 0.451901 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.669164D-01 + MO Center= 4.6D-01, -5.9D-01, 4.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.067627 7 H s 37 -0.838016 8 H s + 32 0.680951 6 C py 24 0.622640 5 H s + 8 0.554819 1 C py 6 0.536702 1 C s + 45 -0.522832 10 C s 22 -0.447752 4 H s + 20 -0.404677 3 H s 50 0.403716 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.837757D-01 + MO Center= -6.2D-01, 2.7D-02, -2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.716144 1 C s 45 -1.547925 10 C s + 24 -0.902918 5 H s 20 -0.823322 3 H s + 39 0.773491 9 H s 50 0.718597 11 H s + 52 0.719213 12 H s 22 -0.695212 4 H s + 37 0.307866 8 H s 7 -0.283063 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.897840D-01 + MO Center= 4.9D-01, -2.4D-01, -3.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.380012 6 C s 37 -0.868647 8 H s + 45 -0.846825 10 C s 35 -0.823996 7 H s + 39 0.803515 9 H s 52 0.600382 12 H s + 22 -0.559608 4 H s 20 0.531903 3 H s + 24 0.520513 5 H s 8 0.465425 1 C py + + Vector 23 Occ=0.000000D+00 E= 2.002936D-01 + MO Center= -3.6D-01, -3.0D-01, 1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.152969 6 C s 20 -0.926302 3 H s + 22 0.887545 4 H s 9 -0.881087 1 C pz + 35 -0.730224 7 H s 50 0.630514 11 H s + 37 -0.571068 8 H s 45 -0.543670 10 C s + 48 -0.511425 10 C pz 24 0.456773 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.056459D-01 + MO Center= -6.8D-01, 5.4D-01, -5.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.107364 11 H s 39 1.090126 9 H s + 20 -0.889646 3 H s 48 0.851345 10 C pz + 22 0.803951 4 H s 9 -0.683554 1 C pz + 47 0.602956 10 C py 8 -0.366844 1 C py + 30 -0.278821 6 C s 35 0.248786 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.347637D-01 + MO Center= 2.4D-01, -4.8D-02, 1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.076659 12 H s 24 1.011496 5 H s + 46 0.853657 10 C px 37 0.742896 8 H s + 35 -0.707999 7 H s 8 0.667308 1 C py + 22 -0.619555 4 H s 50 0.539254 11 H s + 32 -0.461360 6 C py 45 0.454590 10 C s + + Vector 26 Occ=0.000000D+00 E= 2.502112D-01 + MO Center= -2.5D-01, -2.2D-02, -9.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.839929 2 C s 6 -1.153401 1 C s + 45 -1.020260 10 C s 7 -0.977897 1 C px + 47 0.914370 10 C py 30 -0.700742 6 C s + 16 -0.606812 2 C px 8 -0.534584 1 C py + 48 -0.463559 10 C pz 18 -0.352142 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448576D-01 + MO Center= 2.7D-01, -1.8D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.791011 2 C py 7 1.288154 1 C px + 16 1.276040 2 C px 32 -1.159769 6 C py + 37 1.129171 8 H s 6 1.113534 1 C s + 45 -1.118855 10 C s 47 1.117477 10 C py + 35 -1.079122 7 H s 18 -0.789095 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.336448D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.872257 6 C s 16 -2.590903 2 C px + 31 -2.397055 6 C px 15 -2.316945 2 C s + 17 1.208894 2 C py 32 1.196865 6 C py + 18 -1.180713 2 C pz 33 -1.043222 6 C pz + 8 -0.856893 1 C py 46 0.809487 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.493321D-01 + MO Center= -3.7D-01, 7.9D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.600964 10 C px 8 0.562110 1 C py + 42 0.460984 10 C px 4 -0.441017 1 C py + 9 -0.378188 1 C pz 23 0.370142 5 H s + 51 0.353592 12 H s 27 -0.316560 6 C px + 47 -0.289413 10 C py 5 0.272738 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.907501D-01 + MO Center= -2.6D-01, -4.4D-01, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.034042 1 C px 3 -0.671479 1 C px + 32 -0.610508 6 C py 16 0.527887 2 C px + 46 -0.451800 10 C px 47 0.409556 10 C py + 31 -0.401904 6 C px 48 -0.372851 10 C pz + 6 0.311781 1 C s 34 -0.305427 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.006932D-01 + MO Center= 3.3D-01, -7.9D-02, 3.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.768705 10 C py 29 -0.582046 6 C pz + 9 0.565904 1 C pz 33 0.499963 6 C pz + 43 -0.437072 10 C py 16 -0.416249 2 C px + 14 -0.390245 2 C pz 17 0.339972 2 C py + 15 0.296595 2 C s 49 -0.272771 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.129013D-01 + MO Center= 1.4D-01, 2.0D-01, -3.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.714532 10 C py 16 0.689759 2 C px + 48 0.691247 10 C pz 15 -0.654113 2 C s + 8 0.604900 1 C py 7 0.504800 1 C px + 43 0.489853 10 C py 44 -0.468160 10 C pz + 18 0.437033 2 C pz 30 -0.419150 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.675677D-01 + MO Center= -3.8D-01, 1.1D-01, -8.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.888772 10 C pz 9 0.847951 1 C pz + 8 0.562429 1 C py 44 0.542200 10 C pz + 47 -0.513211 10 C py 5 -0.500317 1 C pz + 19 0.344437 3 H s 38 -0.344504 9 H s + 4 -0.337590 1 C py 21 -0.304752 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.117420D-01 + MO Center= 6.8D-01, -3.5D-01, 3.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.797731 6 C pz 29 -0.704227 6 C pz + 32 0.496039 6 C py 28 -0.441837 6 C py + 17 -0.404890 2 C py 16 0.359938 2 C px + 14 0.346924 2 C pz 48 -0.332285 10 C pz + 18 -0.297527 2 C pz 9 -0.275500 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.402372D-01 + MO Center= 2.1D-01, -2.0D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.993010 2 C py 47 0.751956 10 C py + 13 -0.648432 2 C py 16 0.593919 2 C px + 7 0.571011 1 C px 48 -0.512211 10 C pz + 34 0.475570 7 H s 8 0.466483 1 C py + 18 -0.365978 2 C pz 23 0.362322 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.506659D-01 + MO Center= 1.0D+00, -5.8D-01, 5.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.657749 8 H s 31 0.612488 6 C px + 7 0.609102 1 C px 12 -0.536951 2 C px + 34 -0.498191 7 H s 30 0.488596 6 C s + 27 -0.455165 6 C px 46 0.363274 10 C px + 16 0.360616 2 C px 17 0.340170 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.926404D-01 + MO Center= -5.7D-02, -5.3D-02, 7.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.472531 2 C pz 16 1.342164 2 C px + 30 -1.152851 6 C s 9 -1.049680 1 C pz + 46 -0.800430 10 C px 45 0.713760 10 C s + 6 0.697723 1 C s 48 -0.654829 10 C pz + 14 -0.551431 2 C pz 24 0.495882 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.353424D-01 + MO Center= -1.5D-01, 1.2D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.179417 2 C px 8 1.138523 1 C py + 17 -1.002173 2 C py 48 0.951203 10 C pz + 46 -0.889821 10 C px 30 -0.843211 6 C s + 9 0.756982 1 C pz 50 -0.712397 11 H s + 47 0.708397 10 C py 22 -0.702000 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.737011D-01 + MO Center= -5.7D-01, 1.3D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.956626 2 C px 30 -0.798472 6 C s + 18 0.600323 2 C pz 8 0.504721 1 C py + 19 0.500422 3 H s 38 0.494611 9 H s + 17 -0.492032 2 C py 21 0.481008 4 H s + 49 0.474150 11 H s 46 -0.459570 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.941045D-01 + MO Center= 1.6D-01, -7.8D-02, -9.6D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.332913 10 C px 17 -1.037544 2 C py + 8 0.862258 1 C py 16 -0.830739 2 C px + 52 -0.809746 12 H s 9 -0.759358 1 C pz + 24 0.752838 5 H s 6 -0.735899 1 C s + 35 0.713973 7 H s 37 -0.704277 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042465D+00 + MO Center= -5.7D-01, 1.1D-01, -3.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.764111 3 H s 18 0.690466 2 C pz + 39 0.610417 9 H s 50 -0.604283 11 H s + 19 -0.596613 3 H s 38 -0.546809 9 H s + 49 0.511811 11 H s 21 0.493354 4 H s + 22 -0.462437 4 H s 37 -0.449747 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.053120D+00 + MO Center= 7.0D-01, -4.8D-01, 4.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.410291 6 C py 35 1.257033 7 H s + 37 -1.199203 8 H s 31 0.829627 6 C px + 46 -0.784866 10 C px 22 0.705415 4 H s + 28 -0.703702 6 C py 8 -0.591619 1 C py + 33 -0.546552 6 C pz 52 0.543425 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079539D+00 + MO Center= -8.0D-01, 2.9D-01, -7.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.062462 9 H s 20 1.008126 3 H s + 50 0.851082 11 H s 22 -0.810289 4 H s + 38 0.676457 9 H s 19 -0.608444 3 H s + 9 0.564437 1 C pz 48 -0.524484 10 C pz + 49 -0.499347 11 H s 21 0.467326 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088459D+00 + MO Center= -2.4D-01, -2.3D-01, 1.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.831159 5 H s 51 -0.665841 12 H s + 24 -0.646436 5 H s 32 -0.612459 6 C py + 31 -0.497361 6 C px 46 0.468764 10 C px + 17 -0.452021 2 C py 52 0.438771 12 H s + 16 -0.434922 2 C px 7 -0.407240 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.112417D+00 + MO Center= 3.8D-01, -9.3D-02, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.922957 5 H s 52 0.905845 12 H s + 51 -0.801484 12 H s 23 -0.685376 5 H s + 31 0.668705 6 C px 37 -0.659389 8 H s + 35 -0.615545 7 H s 27 -0.415374 6 C px + 30 0.417007 6 C s 6 -0.409471 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.148124D+00 + MO Center= -5.8D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.888135 12 H s 47 0.856180 10 C py + 8 0.749125 1 C py 24 0.722898 5 H s + 46 0.612780 10 C px 6 -0.553435 1 C s + 50 -0.551943 11 H s 45 0.547986 10 C s + 49 0.509950 11 H s 38 0.485486 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.166153D+00 + MO Center= 1.6D-01, -2.0D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.720232 2 C px 30 -1.650188 6 C s + 31 1.385436 6 C px 17 -1.373179 2 C py + 18 1.264947 2 C pz 45 0.728078 10 C s + 35 -0.714670 7 H s 15 0.702625 2 C s + 37 -0.689622 8 H s 32 -0.673034 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425684D+00 + MO Center= 4.9D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.305205 6 C s 26 -1.254409 6 C s + 11 -0.927695 2 C s 15 0.893204 2 C s + 16 -0.818434 2 C px 37 -0.619739 8 H s + 35 -0.591577 7 H s 2 -0.539756 1 C s + 41 -0.541655 10 C s 45 0.536276 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509293D+00 + MO Center= 6.3D-01, -4.3D-01, 4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.073561 2 C py 32 -2.234903 6 C py + 16 2.204815 2 C px 45 -1.488350 10 C s + 31 -1.376774 6 C px 18 -1.321325 2 C pz + 6 1.314235 1 C s 33 0.997302 6 C pz + 7 0.839182 1 C px 35 -0.789299 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.744824D+00 + MO Center= 4.6D-01, -2.4D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.686820 6 C s 6 -2.031725 1 C s + 45 -1.816995 10 C s 16 -1.785310 2 C px + 15 -1.754601 2 C s 26 -1.300630 6 C s + 41 0.972097 10 C s 2 0.933003 1 C s + 31 -0.862791 6 C px 11 0.707298 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909270D+00 + MO Center= 6.6D-02, -5.0D-02, 3.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.963247 2 C s 45 -2.809966 10 C s + 6 -2.525669 1 C s 30 -2.208015 6 C s + 11 -1.632582 2 C s 41 0.993930 10 C s + 2 0.894484 1 C s 7 -0.587970 1 C px + 31 0.570094 6 C px 52 0.494063 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035721D+00 + MO Center= -5.6D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.146142 1 C s 45 -3.907861 10 C s + 17 2.155233 2 C py 16 1.618790 2 C px + 2 -1.533179 1 C s 41 1.456997 10 C s + 18 -0.914701 2 C pz 32 -0.847879 6 C py + 7 0.764793 1 C px 47 0.707277 10 C py + + + center of mass + -------------- + x = 0.16214424 y = -0.23233210 z = 0.10842734 + + moments of inertia (a.u.) + ------------------ + 213.737201631868 -22.310381235405 -23.174604027324 + -22.310381235405 250.951203027294 77.686847075568 + -23.174604027324 77.686847075568 341.982906795897 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.155228 -2.113108 -2.113108 4.070988 + 1 0 1 0 0.049923 3.495640 3.495640 -6.941358 + 1 0 0 1 -0.129258 -1.388638 -1.388638 2.648018 + + 2 2 0 0 -19.100208 -71.347982 -71.347982 123.595756 + 2 1 1 0 0.257771 -6.865719 -6.865719 13.989208 + 2 1 0 1 0.111311 -7.045884 -7.045884 14.203080 + 2 0 2 0 -19.361536 -60.745921 -60.745921 102.130307 + 2 0 1 1 -0.743846 24.408677 24.408677 -49.561200 + 2 0 0 2 -20.475280 -31.601872 -31.601872 42.728464 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.258138 -1.550906 0.372311 -0.000912 0.000230 0.000021 + 2 C 0.309491 -0.289560 0.259709 -0.001175 0.000647 0.000842 + 3 H -2.855796 -2.047745 -1.552033 0.001035 0.000842 0.000213 + 4 H -3.691734 -0.263163 1.138312 -0.000540 0.000031 -0.001134 + 5 H -2.211042 -3.271440 1.512542 0.000421 0.000587 -0.000638 + 6 C 2.416754 -1.315954 1.190081 -0.000507 -0.000082 0.000352 + 7 H 2.445422 -3.126890 2.156795 0.001453 -0.001058 -0.000434 + 8 H 4.225338 -0.377375 0.936701 -0.000326 0.000666 -0.001945 + 9 H -0.020479 1.669565 -3.228683 0.001478 -0.003535 0.002336 + 10 C 0.369679 2.143584 -1.249289 -0.000733 0.000319 0.000242 + 11 H -1.065419 3.493301 -0.603787 0.000802 0.001155 0.000097 + 12 H 2.217980 3.059410 -1.148703 -0.000995 0.000199 0.000048 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 4 energy= -156.372303 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 98.3 + Time prior to 1st pass: 98.3 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3725744150 -2.76D+02 2.62D-04 1.60D-04 98.4 + d= 0,ls=0.0,diis 2 -156.3725989211 -2.45D-05 9.84D-05 1.09D-05 98.4 + d= 0,ls=0.0,diis 3 -156.3725982403 6.81D-07 6.58D-05 1.60D-05 98.4 + d= 0,ls=0.0,diis 4 -156.3726002838 -2.04D-06 1.26D-05 7.82D-07 98.5 + d= 0,ls=0.0,diis 5 -156.3726003878 -1.04D-07 2.57D-06 1.37D-08 98.5 + + + Total DFT energy = -156.372600387780 + One electron energy = -444.517560035846 + Coulomb energy = 193.523763719728 + Exchange-Corr. energy = -24.587601000725 + Nuclear repulsion energy = 119.208796929063 + + Numeric. integr. density = 31.999994981207 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013034D+01 + MO Center= 1.6D-01, -1.6D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985542 2 C s 11 0.109952 2 C s + 15 -0.094681 2 C s 30 0.032819 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011309D+01 + MO Center= -1.0D+00, -5.6D-01, 8.1D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.918471 1 C s 40 -0.359846 10 C s + 2 0.105682 1 C s 6 -0.091097 1 C s + 41 -0.043179 10 C s 45 0.041791 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011233D+01 + MO Center= 8.9D-03, 8.7D-01, -5.6D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.918010 10 C s 1 0.358734 1 C s + 41 0.103886 10 C s 45 -0.084516 10 C s + 2 0.038835 1 C s 6 -0.027316 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.010221D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985063 6 C s 26 0.106395 6 C s + 30 -0.080698 6 C s 15 0.025100 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.026879D-01 + MO Center= 1.1D-01, -1.3D-01, 6.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332942 2 C s 6 0.241308 1 C s + 45 0.239426 10 C s 30 0.197877 6 C s + 11 0.171303 2 C s 10 -0.161781 2 C s + 26 0.112798 6 C s 25 -0.102167 6 C s + 1 -0.099782 1 C s 40 -0.100266 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.900920D-01 + MO Center= -5.1D-01, 2.5D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.487263 1 C s 45 -0.433596 10 C s + 1 -0.159683 1 C s 2 0.151013 1 C s + 40 0.141944 10 C s 41 -0.133835 10 C s + 13 -0.101369 2 C py 23 0.096921 5 H s + 12 -0.092353 2 C px 19 0.090666 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.785179D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416003 6 C s 45 -0.333829 10 C s + 6 -0.245624 1 C s 26 0.172452 6 C s + 25 -0.163554 6 C s 12 0.155202 2 C px + 40 0.108873 10 C s 41 -0.104384 10 C s + 34 0.094970 7 H s 15 0.093390 2 C s + + Vector 8 Occ=2.000000D+00 E=-5.202804D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464695 2 C s 30 -0.283680 6 C s + 6 -0.188679 1 C s 45 -0.183545 10 C s + 27 -0.178544 6 C px 3 0.140495 1 C px + 11 0.138740 2 C s 43 -0.139345 10 C py + 10 -0.134587 2 C s 34 -0.128292 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.510105D-01 + MO Center= 4.5D-01, -2.9D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.221739 6 C py 3 -0.174959 1 C px + 13 0.154647 2 C py 34 -0.150395 7 H s + 32 0.143373 6 C py 36 0.136326 8 H s + 12 0.128479 2 C px 42 0.128300 10 C px + 27 0.127324 6 C px 35 -0.121207 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.436990D-01 + MO Center= 1.3D-01, -2.1D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198603 1 C py 27 0.192026 6 C px + 12 -0.179678 2 C px 42 -0.179089 10 C px + 23 -0.156904 5 H s 51 -0.144844 12 H s + 8 0.142436 1 C py 46 -0.131755 10 C px + 30 0.124837 6 C s 5 -0.122868 1 C pz + + Vector 11 Occ=2.000000D+00 E=-4.301741D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.209152 10 C pz 5 0.207156 1 C pz + 48 0.154513 10 C pz 9 0.151813 1 C pz + 38 -0.144700 9 H s 19 -0.140773 3 H s + 4 0.133044 1 C py 14 0.132487 2 C pz + 21 0.132584 4 H s 39 -0.132989 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.843477D-01 + MO Center= -7.2D-01, 2.3D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.243355 1 C pz 44 -0.229926 10 C pz + 9 0.194526 1 C pz 48 -0.182872 10 C pz + 38 0.172982 9 H s 19 -0.169108 3 H s + 39 0.157091 9 H s 20 -0.153343 3 H s + 21 0.153594 4 H s 43 -0.153198 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.694381D-01 + MO Center= 3.7D-02, -8.5D-02, 7.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244000 10 C px 4 0.197495 1 C py + 46 0.191615 10 C px 23 -0.172860 5 H s + 51 0.172062 12 H s 24 -0.163360 5 H s + 52 0.161926 12 H s 8 0.155612 1 C py + 28 -0.151931 6 C py 5 -0.126035 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.654075D-01 + MO Center= -6.2D-02, 1.9D-02, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.231372 2 C px 27 -0.207524 6 C px + 3 -0.201018 1 C px 42 -0.184435 10 C px + 46 -0.157520 10 C px 7 -0.154815 1 C px + 16 0.145136 2 C px 50 0.124661 11 H s + 31 -0.114286 6 C px 22 0.112839 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.334770D-01 + MO Center= 2.8D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228082 2 C py 43 -0.214179 10 C py + 3 -0.201551 1 C px 47 -0.167398 10 C py + 12 0.156939 2 C px 17 0.157257 2 C py + 4 -0.155386 1 C py 7 -0.154941 1 C px + 37 -0.154178 8 H s 35 0.152855 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.413328D-01 + MO Center= 5.9D-01, -3.7D-01, 3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332477 6 C pz 29 0.306074 6 C pz + 18 0.271168 2 C pz 14 0.262817 2 C pz + 32 0.177555 6 C py 28 0.165216 6 C py + 13 0.156009 2 C py 17 0.152073 2 C py + 20 0.127873 3 H s 39 0.128504 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.504588D-02 + MO Center= 5.3D-01, -3.4D-01, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.556866 6 C pz 18 0.519075 2 C pz + 14 0.320635 2 C pz 17 0.313042 2 C py + 32 -0.301750 6 C py 39 0.297929 9 H s + 29 -0.296432 6 C pz 20 0.293401 3 H s + 22 -0.228863 4 H s 50 -0.214622 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.197290D-01 + MO Center= -1.9D-01, 4.8D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.248966 1 C s 45 1.223012 10 C s + 52 -0.693768 12 H s 24 -0.667948 5 H s + 30 0.658042 6 C s 22 -0.650288 4 H s + 50 -0.635504 11 H s 20 -0.623628 3 H s + 39 -0.607157 9 H s 37 -0.550737 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.583141D-01 + MO Center= -8.5D-02, 2.6D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.852533 12 H s 46 0.815566 10 C px + 50 0.716761 11 H s 24 -0.701867 5 H s + 22 0.659178 4 H s 39 0.653554 9 H s + 37 -0.609323 8 H s 20 0.551690 3 H s + 8 -0.472795 1 C py 31 0.458516 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.662242D-01 + MO Center= 4.5D-01, -6.1D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.069761 7 H s 37 -0.827586 8 H s + 32 0.680340 6 C py 24 0.614118 5 H s + 6 0.556401 1 C s 8 0.546776 1 C py + 45 -0.541011 10 C s 22 -0.450090 4 H s + 20 -0.434823 3 H s 50 0.373325 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.836620D-01 + MO Center= -6.1D-01, 3.3D-02, -2.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.699697 1 C s 45 -1.555313 10 C s + 24 -0.914428 5 H s 20 -0.804917 3 H s + 39 0.775380 9 H s 52 0.728447 12 H s + 50 0.715947 11 H s 22 -0.689797 4 H s + 37 0.308618 8 H s 7 -0.285940 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.903437D-01 + MO Center= 5.6D-01, -3.0D-01, 2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.441839 6 C s 37 -0.883122 8 H s + 35 -0.864834 7 H s 45 -0.852818 10 C s + 39 0.755539 9 H s 52 0.623038 12 H s + 24 0.554749 5 H s 22 -0.528224 4 H s + 20 0.502401 3 H s 6 -0.475115 1 C s + + Vector 23 Occ=0.000000D+00 E= 1.996762D-01 + MO Center= -4.2D-01, -2.3D-01, 8.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.082009 6 C s 20 -0.936881 3 H s + 9 -0.887659 1 C pz 22 0.888737 4 H s + 35 -0.688261 7 H s 50 0.678590 11 H s + 48 -0.550642 10 C pz 37 -0.533385 8 H s + 39 -0.504340 9 H s 45 -0.505212 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.049696D-01 + MO Center= -7.2D-01, 5.5D-01, -5.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.106366 11 H s 39 1.076340 9 H s + 20 -0.883564 3 H s 22 0.843094 4 H s + 48 0.844392 10 C pz 9 -0.684193 1 C pz + 47 0.593728 10 C py 8 -0.400081 1 C py + 30 -0.239607 6 C s 44 0.215995 10 C pz + + Vector 25 Occ=0.000000D+00 E= 2.347657D-01 + MO Center= 2.5D-01, -3.8D-02, 9.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.091691 12 H s 24 1.006537 5 H s + 46 0.868859 10 C px 37 0.758379 8 H s + 35 -0.685321 7 H s 8 0.647742 1 C py + 22 -0.602126 4 H s 50 0.526693 11 H s + 39 0.464121 9 H s 32 -0.461685 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.487488D-01 + MO Center= -2.6D-01, -1.5D-02, -9.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.828492 2 C s 6 -1.156649 1 C s + 45 -1.016553 10 C s 7 -0.960637 1 C px + 47 0.903471 10 C py 30 -0.684567 6 C s + 16 -0.608074 2 C px 8 -0.548086 1 C py + 48 -0.493279 10 C pz 18 -0.341588 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.441747D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.786059 2 C py 7 1.287679 1 C px + 16 1.257755 2 C px 32 -1.147673 6 C py + 37 1.122419 8 H s 6 1.109684 1 C s + 47 1.106908 10 C py 45 -1.097856 10 C s + 35 -1.077214 7 H s 18 -0.794076 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.340162D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857802 6 C s 16 -2.580725 2 C px + 31 -2.386260 6 C px 15 -2.315700 2 C s + 17 1.191795 2 C py 18 -1.191978 2 C pz + 32 1.187974 6 C py 33 -1.068602 6 C pz + 8 -0.852646 1 C py 46 0.806983 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.491600D-01 + MO Center= -3.7D-01, 7.7D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.609807 10 C px 8 0.565086 1 C py + 42 0.463885 10 C px 4 -0.440458 1 C py + 9 -0.378191 1 C pz 23 0.370166 5 H s + 51 0.353817 12 H s 27 -0.316600 6 C px + 47 -0.275028 10 C py 5 0.272898 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.914724D-01 + MO Center= -2.3D-01, -3.9D-01, 1.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.013964 1 C px 3 -0.656270 1 C px + 32 -0.613593 6 C py 16 0.486504 2 C px + 47 0.471468 10 C py 46 -0.449148 10 C px + 31 -0.402079 6 C px 48 -0.376890 10 C pz + 43 -0.315497 10 C py 34 -0.308874 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.005551D-01 + MO Center= 3.1D-01, -1.3D-01, 5.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.710692 10 C py 29 -0.578147 6 C pz + 9 0.559607 1 C pz 33 0.486571 6 C pz + 16 -0.412230 2 C px 43 -0.408549 10 C py + 14 -0.401086 2 C pz 7 -0.314496 1 C px + 17 0.300760 2 C py 15 0.289365 2 C s + + Vector 32 Occ=0.000000D+00 E= 7.112587D-01 + MO Center= 1.3D-01, 2.1D-01, -5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.741922 10 C py 16 -0.708915 2 C px + 48 -0.695010 10 C pz 15 0.679290 2 C s + 8 -0.603676 1 C py 7 -0.520704 1 C px + 43 -0.498787 10 C py 44 0.462806 10 C pz + 18 -0.451754 2 C pz 30 0.428737 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.672842D-01 + MO Center= -3.9D-01, 9.6D-02, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.877981 10 C pz 9 0.868978 1 C pz + 8 0.555138 1 C py 44 0.529307 10 C pz + 5 -0.509043 1 C pz 47 -0.500328 10 C py + 38 -0.342354 9 H s 19 0.340560 3 H s + 4 -0.336315 1 C py 21 -0.306224 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.114031D-01 + MO Center= 7.0D-01, -3.7D-01, 4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.815065 6 C pz 29 -0.717357 6 C pz + 32 0.493547 6 C py 28 -0.437758 6 C py + 17 -0.366267 2 C py 14 0.362378 2 C pz + 18 -0.352598 2 C pz 16 0.310600 2 C px + 48 -0.286985 10 C pz 9 -0.261139 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.394958D-01 + MO Center= 1.6D-01, -2.2D-01, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.025202 2 C py 47 0.772076 10 C py + 13 -0.647671 2 C py 7 0.605554 1 C px + 16 0.557349 2 C px 48 -0.497253 10 C pz + 34 0.464623 7 H s 8 0.455988 1 C py + 18 -0.425514 2 C pz 23 0.374737 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.500897D-01 + MO Center= 1.1D+00, -6.0D-01, 5.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.663760 8 H s 31 -0.639471 6 C px + 7 -0.585881 1 C px 12 0.526384 2 C px + 34 0.516867 7 H s 30 -0.475559 6 C s + 27 0.461815 6 C px 46 -0.355996 10 C px + 16 -0.350026 2 C px 17 -0.299526 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.966584D-01 + MO Center= -6.4D-02, -3.3D-03, 3.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.461731 2 C px 18 1.397147 2 C pz + 30 -1.238637 6 C s 9 -1.016707 1 C pz + 46 -0.873500 10 C px 6 0.736413 1 C s + 45 0.717099 10 C s 48 -0.677512 10 C pz + 24 0.529877 5 H s 52 0.517627 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.338450D-01 + MO Center= -1.4D-01, -1.6D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.089342 1 C py 16 1.087154 2 C px + 48 0.990045 10 C pz 17 -0.970860 2 C py + 46 -0.836015 10 C px 9 0.826895 1 C pz + 30 -0.745712 6 C s 18 -0.715944 2 C pz + 47 0.719447 10 C py 50 -0.695457 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.728662D-01 + MO Center= -5.6D-01, 1.6D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.964013 2 C px 30 -0.792250 6 C s + 18 0.571878 2 C pz 19 0.493356 3 H s + 38 0.495613 9 H s 8 0.490546 1 C py + 17 -0.485356 2 C py 21 0.482055 4 H s + 49 0.479792 11 H s 46 -0.472739 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.935080D-01 + MO Center= 1.5D-01, -1.1D-01, 1.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.313353 10 C px 17 -1.043567 2 C py + 8 0.889271 1 C py 16 -0.802037 2 C px + 52 -0.783924 12 H s 24 0.758073 5 H s + 9 -0.744409 1 C pz 6 -0.722819 1 C s + 35 0.723156 7 H s 37 -0.708809 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042491D+00 + MO Center= -6.1D-01, 1.7D-01, -3.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.742807 3 H s 18 0.690516 2 C pz + 39 0.630975 9 H s 50 -0.627188 11 H s + 19 -0.589327 3 H s 38 -0.564899 9 H s + 49 0.527136 11 H s 21 0.504956 4 H s + 22 -0.494549 4 H s 33 -0.413886 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052158D+00 + MO Center= 7.7D-01, -5.0D-01, 4.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.432015 6 C py 35 1.275882 7 H s + 37 -1.217483 8 H s 31 0.848237 6 C px + 46 -0.786193 10 C px 28 -0.715708 6 C py + 22 0.653580 4 H s 8 -0.594364 1 C py + 33 -0.570522 6 C pz 52 0.523779 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078578D+00 + MO Center= -8.8D-01, 3.0D-01, -6.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.035227 9 H s 20 1.020188 3 H s + 50 0.877340 11 H s 22 -0.850435 4 H s + 38 0.651193 9 H s 19 -0.619460 3 H s + 9 0.581846 1 C pz 48 -0.538622 10 C pz + 49 -0.516681 11 H s 21 0.498405 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088062D+00 + MO Center= -1.9D-01, -2.0D-01, 1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.827851 5 H s 51 -0.696529 12 H s + 24 -0.653773 5 H s 32 -0.593807 6 C py + 52 0.492209 12 H s 31 -0.475350 6 C px + 17 -0.471376 2 C py 46 0.443788 10 C px + 16 -0.435081 2 C px 7 -0.408741 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.111149D+00 + MO Center= 4.0D-01, -1.0D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.933830 12 H s 24 0.915217 5 H s + 51 -0.801168 12 H s 31 0.698150 6 C px + 23 -0.693989 5 H s 37 -0.679058 8 H s + 35 -0.607546 7 H s 27 -0.423143 6 C px + 30 0.384726 6 C s 6 -0.380854 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147657D+00 + MO Center= -6.5D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.869811 12 H s 47 -0.809251 10 C py + 8 -0.785324 1 C py 24 -0.736371 5 H s + 46 -0.623755 10 C px 45 -0.580144 10 C s + 6 0.541116 1 C s 50 0.531151 11 H s + 21 0.501489 4 H s 49 -0.503786 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.166261D+00 + MO Center= 1.8D-01, -1.9D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.726746 2 C px 30 -1.651155 6 C s + 31 1.376830 6 C px 17 -1.359839 2 C py + 18 1.288598 2 C pz 15 0.715908 2 C s + 35 -0.706197 7 H s 37 -0.698935 8 H s + 45 0.700057 10 C s 6 0.683766 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.424616D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.299028 6 C s 26 -1.251904 6 C s + 11 -0.929283 2 C s 15 0.894185 2 C s + 16 -0.814506 2 C px 37 -0.615347 8 H s + 35 -0.589259 7 H s 41 -0.543129 10 C s + 2 -0.538115 1 C s 45 0.529933 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.508348D+00 + MO Center= 6.3D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.065728 2 C py 32 -2.220907 6 C py + 16 2.189364 2 C px 45 -1.450932 10 C s + 31 -1.374733 6 C px 18 -1.326315 2 C pz + 6 1.316655 1 C s 33 0.991824 6 C pz + 7 0.846523 1 C px 35 -0.776905 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742516D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.696554 6 C s 6 -1.992776 1 C s + 45 -1.836471 10 C s 15 -1.768909 2 C s + 16 -1.763760 2 C px 26 -1.304394 6 C s + 41 0.970872 10 C s 2 0.924907 1 C s + 31 -0.875776 6 C px 11 0.711837 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910627D+00 + MO Center= 5.3D-02, -6.3D-02, 2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.937458 2 C s 45 -2.775509 10 C s + 6 -2.577402 1 C s 30 -2.182657 6 C s + 11 -1.627574 2 C s 41 0.983337 10 C s + 2 0.917499 1 C s 7 -0.596726 1 C px + 31 0.562866 6 C px 52 0.496300 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034241D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.117130 1 C s 45 -3.923293 10 C s + 17 2.156792 2 C py 16 1.608271 2 C px + 2 -1.525796 1 C s 41 1.461490 10 C s + 18 -0.931145 2 C pz 32 -0.861013 6 C py + 7 0.760248 1 C px 47 0.696390 10 C py + + + center of mass + -------------- + x = 0.16047850 y = -0.23240894 z = 0.10024008 + + moments of inertia (a.u.) + ------------------ + 214.963712250526 -22.165890842475 -23.421150006874 + -22.165890842475 251.842221399193 78.592533223483 + -23.421150006874 78.592533223483 342.221870068398 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156138 -2.081812 -2.081812 4.007485 + 1 0 1 0 0.054078 3.486468 3.486468 -6.918858 + 1 0 0 1 -0.125079 -1.266988 -1.266988 2.408896 + + 2 2 0 0 -19.103144 -71.325941 -71.325941 123.548738 + 2 1 1 0 0.241596 -6.821999 -6.821999 13.885595 + 2 1 0 1 0.134343 -7.103850 -7.103850 14.342043 + 2 0 2 0 -19.361464 -60.851078 -60.851078 102.340692 + 2 0 1 1 -0.781088 24.663641 24.663641 -50.108370 + 2 0 0 2 -20.460840 -31.874055 -31.874055 43.287271 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.258353 -1.553571 0.371566 -0.001450 -0.000088 0.000375 + 2 C 0.311841 -0.295341 0.240598 -0.001063 0.000485 0.001214 + 3 H -2.872899 -2.030663 -1.551531 0.001449 0.001107 0.000261 + 4 H -3.678217 -0.264534 1.162175 -0.000538 0.000252 -0.000993 + 5 H -2.204961 -3.283174 1.499412 0.000374 0.000241 -0.000419 + 6 C 2.416155 -1.313718 1.193139 -0.000353 -0.000152 0.001521 + 7 H 2.445348 -3.127015 2.163195 0.001831 -0.002420 -0.000100 + 8 H 4.227719 -0.375978 0.945052 0.000195 0.000833 -0.001809 + 9 H -0.081229 1.726146 -3.251014 0.000546 -0.001221 0.001195 + 10 C 0.363207 2.145261 -1.269110 -0.000763 0.000468 -0.000636 + 11 H -1.048456 3.500825 -0.585929 0.000538 0.000699 -0.000907 + 12 H 2.223080 3.039754 -1.189612 -0.000766 -0.000205 0.000298 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 5 energy= -156.372600 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 98.8 + Time prior to 1st pass: 98.8 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3727785473 -2.76D+02 2.58D-04 1.57D-04 98.8 + d= 0,ls=0.0,diis 2 -156.3728021810 -2.36D-05 1.10D-04 1.39D-05 98.9 + d= 0,ls=0.0,diis 3 -156.3728013645 8.16D-07 7.23D-05 1.97D-05 98.9 + d= 0,ls=0.0,diis 4 -156.3728039032 -2.54D-06 1.34D-05 8.91D-07 98.9 + d= 0,ls=0.0,diis 5 -156.3728040204 -1.17D-07 2.61D-06 1.28D-08 99.0 + + + Total DFT energy = -156.372804020350 + One electron energy = -444.477329578458 + Coulomb energy = 193.503255738568 + Exchange-Corr. energy = -24.586935772135 + Nuclear repulsion energy = 119.188205591675 + + Numeric. integr. density = 31.999994739638 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013036D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985538 2 C s 11 0.109939 2 C s + 15 -0.094645 2 C s 30 0.032848 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011307D+01 + MO Center= -9.4D-01, -4.7D-01, 3.5D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.891419 1 C s 40 -0.422561 10 C s + 2 0.102735 1 C s 6 -0.088981 1 C s + 41 -0.050268 10 C s 45 0.047556 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011241D+01 + MO Center= -6.1D-02, 7.8D-01, -5.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.890883 10 C s 1 0.421478 1 C s + 41 0.100655 10 C s 45 -0.081499 10 C s + 2 0.046061 1 C s 6 -0.033505 1 C s + 10 0.025418 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010234D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985057 6 C s 26 0.106390 6 C s + 30 -0.080711 6 C s 15 0.025123 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.025668D-01 + MO Center= 1.1D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332620 2 C s 6 0.241348 1 C s + 45 0.239429 10 C s 30 0.198234 6 C s + 11 0.171364 2 C s 10 -0.161775 2 C s + 26 0.112870 6 C s 25 -0.102247 6 C s + 1 -0.099830 1 C s 40 -0.100140 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.900593D-01 + MO Center= -5.1D-01, 3.9D-02, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.484050 1 C s 45 -0.437829 10 C s + 1 -0.158609 1 C s 2 0.149974 1 C s + 40 0.143338 10 C s 41 -0.135187 10 C s + 13 -0.102591 2 C py 23 0.096451 5 H s + 12 -0.090242 2 C px 19 0.089883 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.784917D-01 + MO Center= 4.5D-01, -1.7D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416225 6 C s 45 -0.328376 10 C s + 6 -0.252047 1 C s 26 0.172598 6 C s + 25 -0.163666 6 C s 12 0.156163 2 C px + 40 0.107132 10 C s 41 -0.102763 10 C s + 34 0.094897 7 H s 15 0.093374 2 C s + + Vector 8 Occ=2.000000D+00 E=-5.201877D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464651 2 C s 30 -0.283616 6 C s + 6 -0.188392 1 C s 45 -0.183675 10 C s + 27 -0.178219 6 C px 3 0.140280 1 C px + 11 0.138800 2 C s 43 -0.139455 10 C py + 10 -0.134617 2 C s 34 -0.128054 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.510268D-01 + MO Center= 4.5D-01, -2.9D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.220336 6 C py 3 -0.174690 1 C px + 13 0.155780 2 C py 34 -0.149368 7 H s + 32 0.142558 6 C py 36 0.137438 8 H s + 27 0.130337 6 C px 42 0.126669 10 C px + 12 0.126009 2 C px 35 -0.120533 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.436012D-01 + MO Center= 1.3D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198726 1 C py 27 0.190054 6 C px + 12 -0.181644 2 C px 42 -0.181429 10 C px + 23 -0.156420 5 H s 51 -0.145715 12 H s + 8 0.142447 1 C py 46 -0.133461 10 C px + 30 0.125363 6 C s 5 -0.121145 1 C pz + + Vector 11 Occ=2.000000D+00 E=-4.301457D-01 + MO Center= -5.7D-01, 1.9D-01, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.209990 10 C pz 5 0.208515 1 C pz + 48 0.155094 10 C pz 9 0.152943 1 C pz + 38 -0.143083 9 H s 19 -0.140154 3 H s + 14 0.132972 2 C pz 21 0.133530 4 H s + 4 0.131649 1 C py 39 -0.131588 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.843876D-01 + MO Center= -7.3D-01, 2.4D-01, -4.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.241855 1 C pz 44 -0.231938 10 C pz + 9 0.193311 1 C pz 48 -0.184722 10 C pz + 38 0.171084 9 H s 19 -0.167326 3 H s + 21 0.155721 4 H s 39 0.155381 9 H s + 20 -0.151688 3 H s 43 -0.150139 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.694422D-01 + MO Center= 5.0D-02, -8.4D-02, 5.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244971 10 C px 4 0.196328 1 C py + 46 0.192487 10 C px 51 0.173447 12 H s + 23 -0.172513 5 H s 24 -0.162976 5 H s + 52 0.163258 12 H s 8 0.154700 1 C py + 28 -0.153256 6 C py 5 -0.126955 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.653334D-01 + MO Center= -6.8D-02, 6.0D-04, -2.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230795 2 C px 27 -0.207662 6 C px + 3 -0.201783 1 C px 42 -0.182223 10 C px + 7 -0.155542 1 C px 46 -0.155789 10 C px + 16 0.144900 2 C px 50 0.121337 11 H s + 31 -0.114375 6 C px 22 0.111983 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.334838D-01 + MO Center= 2.8D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227923 2 C py 43 -0.216097 10 C py + 3 -0.202694 1 C px 47 -0.169044 10 C py + 12 0.157464 2 C px 17 0.157295 2 C py + 7 -0.155839 1 C px 4 -0.153978 1 C py + 37 -0.154061 8 H s 35 0.152737 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.414422D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330609 6 C pz 29 0.304521 6 C pz + 18 0.269812 2 C pz 14 0.262739 2 C pz + 32 0.179756 6 C py 28 0.166908 6 C py + 13 0.156171 2 C py 17 0.153110 2 C py + 20 0.127272 3 H s 39 0.127648 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.520420D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554815 6 C pz 18 0.520222 2 C pz + 14 0.320290 2 C pz 17 0.312785 2 C py + 32 -0.305140 6 C py 29 -0.295936 6 C pz + 39 0.290500 9 H s 20 0.286515 3 H s + 22 -0.235507 4 H s 50 -0.223791 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.196512D-01 + MO Center= -1.9D-01, 4.1D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.245348 1 C s 45 1.223665 10 C s + 52 -0.694664 12 H s 24 -0.670781 5 H s + 30 0.661651 6 C s 22 -0.644600 4 H s + 50 -0.631576 11 H s 20 -0.623227 3 H s + 39 -0.608678 9 H s 37 -0.549115 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580962D-01 + MO Center= -9.8D-02, 2.4D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.843096 12 H s 46 0.815719 10 C px + 50 0.710549 11 H s 24 -0.705451 5 H s + 39 0.662902 9 H s 22 0.652264 4 H s + 37 -0.598758 8 H s 20 0.569990 3 H s + 8 -0.477268 1 C py 31 0.454908 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.660297D-01 + MO Center= 4.7D-01, -6.0D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.058965 7 H s 37 -0.843683 8 H s + 32 0.678240 6 C py 24 0.609962 5 H s + 6 0.549486 1 C s 8 0.544936 1 C py + 45 -0.536542 10 C s 22 -0.439703 4 H s + 20 -0.431093 3 H s 52 -0.374148 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.836080D-01 + MO Center= -6.1D-01, 5.9D-02, -2.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.695611 1 C s 45 -1.569900 10 C s + 24 -0.899978 5 H s 20 -0.791856 3 H s + 39 0.775454 9 H s 52 0.738807 12 H s + 50 0.721911 11 H s 22 -0.710131 4 H s + 37 0.293286 8 H s 7 -0.291758 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.912975D-01 + MO Center= 6.1D-01, -3.5D-01, 8.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.494704 6 C s 35 -0.898220 7 H s + 37 -0.897583 8 H s 45 -0.837732 10 C s + 39 0.705944 9 H s 52 0.636043 12 H s + 24 0.582821 5 H s 6 -0.519723 1 C s + 22 -0.493918 4 H s 20 0.488783 3 H s + + Vector 23 Occ=0.000000D+00 E= 1.989801D-01 + MO Center= -4.3D-01, -1.3D-01, 3.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.029081 6 C s 20 -0.907953 3 H s + 22 0.877146 4 H s 9 -0.866458 1 C pz + 50 0.743478 11 H s 35 -0.650982 7 H s + 48 -0.609089 10 C pz 39 -0.580409 9 H s + 37 -0.516438 8 H s 45 -0.485609 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.048302D-01 + MO Center= -7.8D-01, 5.0D-01, -5.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.079520 11 H s 39 1.058730 9 H s + 20 -0.918253 3 H s 22 0.886317 4 H s + 48 0.833101 10 C pz 9 -0.718239 1 C pz + 47 0.567381 10 C py 8 -0.422605 1 C py + 44 0.213501 10 C pz 46 -0.204666 10 C px + + Vector 25 Occ=0.000000D+00 E= 2.349026D-01 + MO Center= 2.5D-01, -6.0D-02, 9.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.091224 12 H s 24 1.014413 5 H s + 46 0.874846 10 C px 37 0.759636 8 H s + 35 -0.688302 7 H s 8 0.634127 1 C py + 22 -0.580135 4 H s 50 0.519104 11 H s + 7 -0.472501 1 C px 39 0.472545 9 H s + + Vector 26 Occ=0.000000D+00 E= 2.484248D-01 + MO Center= -2.6D-01, -9.3D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.827696 2 C s 6 -1.150328 1 C s + 45 -1.027378 10 C s 7 -0.948611 1 C px + 47 0.908788 10 C py 30 -0.678599 6 C s + 16 -0.608615 2 C px 8 -0.560537 1 C py + 48 -0.498754 10 C pz 18 -0.331978 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.439738D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.787905 2 C py 7 1.288616 1 C px + 16 1.256766 2 C px 32 -1.146641 6 C py + 37 1.119114 8 H s 6 1.111130 1 C s + 47 1.105284 10 C py 45 -1.098616 10 C s + 35 -1.080560 7 H s 18 -0.793108 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.346162D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.855086 6 C s 16 -2.571422 2 C px + 31 -2.383651 6 C px 15 -2.319080 2 C s + 18 -1.203612 2 C pz 17 1.191069 2 C py + 32 1.176046 6 C py 33 -1.090328 6 C pz + 8 -0.849509 1 C py 46 0.807527 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490330D-01 + MO Center= -3.7D-01, 8.0D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.616093 10 C px 8 0.569847 1 C py + 42 0.466824 10 C px 4 -0.443078 1 C py + 9 -0.374982 1 C pz 23 0.368973 5 H s + 51 0.355081 12 H s 27 -0.312046 6 C px + 5 0.272108 1 C pz 47 -0.270689 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.919011D-01 + MO Center= -2.0D-01, -3.4D-01, 9.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996058 1 C px 3 -0.642999 1 C px + 32 -0.611259 6 C py 47 0.506773 10 C py + 16 0.455706 2 C px 46 -0.440751 10 C px + 31 -0.405422 6 C px 48 -0.386094 10 C pz + 43 -0.337208 10 C py 34 -0.310019 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.010854D-01 + MO Center= 3.1D-01, -1.8D-01, 8.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.648782 10 C py 29 -0.579681 6 C pz + 9 0.555056 1 C pz 33 0.486908 6 C pz + 14 -0.416536 2 C pz 16 -0.372009 2 C px + 43 -0.371841 10 C py 7 -0.315960 1 C px + 13 -0.279435 2 C py 5 -0.262687 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.105482D-01 + MO Center= 9.7D-02, 2.1D-01, -6.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.772227 10 C py 16 -0.745225 2 C px + 15 0.693609 2 C s 48 -0.677189 10 C pz + 8 -0.605497 1 C py 7 -0.556914 1 C px + 43 -0.514643 10 C py 18 -0.460367 2 C pz + 44 0.452341 10 C pz 30 0.447953 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.673397D-01 + MO Center= -3.8D-01, 8.8D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.875516 1 C pz 48 -0.877843 10 C pz + 8 0.549556 1 C py 44 0.525255 10 C pz + 5 -0.511915 1 C pz 47 -0.504732 10 C py + 19 0.337411 3 H s 38 -0.337647 9 H s + 4 -0.330551 1 C py 21 -0.310346 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119273D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.821480 6 C pz 29 -0.719620 6 C pz + 32 0.494349 6 C py 28 -0.436022 6 C py + 18 -0.387977 2 C pz 14 0.378005 2 C pz + 17 -0.353279 2 C py 16 0.273159 2 C px + 48 -0.265841 10 C pz 13 0.256487 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.398940D-01 + MO Center= 1.4D-01, -2.1D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.025618 2 C py 47 0.778452 10 C py + 13 -0.646030 2 C py 7 0.613230 1 C px + 16 0.570341 2 C px 48 -0.488094 10 C pz + 8 0.464051 1 C py 34 0.451512 7 H s + 18 -0.434156 2 C pz 23 0.378201 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.497089D-01 + MO Center= 1.1D+00, -6.1D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.667870 8 H s 31 0.644080 6 C px + 7 0.572881 1 C px 34 -0.527826 7 H s + 12 -0.518818 2 C px 30 0.478723 6 C s + 27 -0.464732 6 C px 46 0.353679 10 C px + 16 0.335188 2 C px 33 0.291825 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.979905D-01 + MO Center= -7.4D-02, 2.6D-03, 9.4D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.557228 2 C px 18 1.325599 2 C pz + 30 -1.311661 6 C s 9 -0.966400 1 C pz + 46 -0.946500 10 C px 6 0.763485 1 C s + 45 0.737206 10 C s 48 -0.623279 10 C pz + 8 0.569839 1 C py 24 0.551921 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.321940D-01 + MO Center= -1.3D-01, -8.9D-03, -9.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.049355 10 C pz 8 1.035995 1 C py + 16 0.961484 2 C px 17 -0.946031 2 C py + 9 0.909995 1 C pz 18 -0.826144 2 C pz + 46 -0.749628 10 C px 47 0.731550 10 C py + 50 -0.673094 11 H s 22 -0.658489 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.726256D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.965872 2 C px 30 -0.789559 6 C s + 18 0.555499 2 C pz 38 0.495592 9 H s + 19 0.492040 3 H s 8 0.485059 1 C py + 17 -0.483692 2 C py 21 0.483105 4 H s + 46 -0.480681 10 C px 49 0.482651 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.931436D-01 + MO Center= 1.5D-01, -1.2D-01, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.313098 10 C px 17 -1.046845 2 C py + 8 0.901688 1 C py 16 -0.789899 2 C px + 52 -0.775661 12 H s 24 0.758221 5 H s + 9 -0.733106 1 C pz 6 -0.719012 1 C s + 35 0.722004 7 H s 37 -0.710177 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042965D+00 + MO Center= -6.6D-01, 1.9D-01, -3.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.736860 3 H s 18 0.689476 2 C pz + 39 0.628787 9 H s 50 -0.631824 11 H s + 19 -0.591808 3 H s 38 -0.564010 9 H s + 22 -0.533270 4 H s 49 0.535536 11 H s + 21 0.521624 4 H s 33 -0.395720 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051978D+00 + MO Center= 8.2D-01, -5.1D-01, 4.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.446220 6 C py 35 1.287829 7 H s + 37 -1.240644 8 H s 31 0.879960 6 C px + 46 -0.786739 10 C px 28 -0.722189 6 C py + 22 0.608592 4 H s 8 -0.593422 1 C py + 33 -0.587143 6 C pz 52 0.510288 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078496D+00 + MO Center= -9.1D-01, 3.3D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.025948 9 H s 20 1.011839 3 H s + 50 0.897554 11 H s 22 -0.872531 4 H s + 38 0.642117 9 H s 19 -0.614056 3 H s + 9 0.586679 1 C pz 48 -0.551275 10 C pz + 49 -0.534054 11 H s 21 0.515103 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087496D+00 + MO Center= -1.6D-01, -1.7D-01, 1.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816503 5 H s 51 -0.718767 12 H s + 24 -0.644475 5 H s 32 -0.576649 6 C py + 52 0.523858 12 H s 17 -0.481515 2 C py + 31 -0.453671 6 C px 16 -0.432872 2 C px + 46 0.432718 10 C px 7 -0.397327 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110674D+00 + MO Center= 3.7D-01, -1.4D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.938127 12 H s 24 0.926671 5 H s + 51 -0.792800 12 H s 23 -0.713100 5 H s + 31 0.696333 6 C px 37 -0.674418 8 H s + 35 -0.602628 7 H s 27 -0.421774 6 C px + 30 0.380367 6 C s 6 -0.365975 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147089D+00 + MO Center= -6.5D-01, 3.5D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.865783 12 H s 8 0.789280 1 C py + 47 0.792998 10 C py 24 0.746137 5 H s + 46 0.630782 10 C px 45 0.577346 10 C s + 6 -0.544117 1 C s 50 -0.516566 11 H s + 21 -0.498577 4 H s 49 0.499482 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.165944D+00 + MO Center= 2.0D-01, -2.0D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.727092 2 C px 30 -1.648451 6 C s + 31 1.381008 6 C px 17 -1.351718 2 C py + 18 1.304787 2 C pz 15 0.717000 2 C s + 35 -0.713100 7 H s 37 -0.707010 8 H s + 45 0.698836 10 C s 6 0.682290 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.424142D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.297826 6 C s 26 -1.250883 6 C s + 11 -0.930029 2 C s 15 0.894346 2 C s + 16 -0.813223 2 C px 37 -0.612640 8 H s + 35 -0.590098 7 H s 41 -0.542638 10 C s + 2 -0.538414 1 C s 45 0.525376 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509828D+00 + MO Center= 6.4D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.069716 2 C py 32 -2.213723 6 C py + 16 2.184306 2 C px 45 -1.432576 10 C s + 31 -1.392208 6 C px 18 -1.331516 2 C pz + 6 1.321366 1 C s 33 0.988061 6 C pz + 7 0.852563 1 C px 35 -0.770469 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.741947D+00 + MO Center= 4.6D-01, -2.5D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.701305 6 C s 6 -1.976672 1 C s + 45 -1.847399 10 C s 15 -1.771925 2 C s + 16 -1.744890 2 C px 26 -1.306286 6 C s + 41 0.967535 10 C s 2 0.925850 1 C s + 31 -0.888097 6 C px 11 0.713197 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911373D+00 + MO Center= 5.0D-02, -7.2D-02, 2.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.937542 2 C s 45 -2.756795 10 C s + 6 -2.599072 1 C s 30 -2.183684 6 C s + 11 -1.626067 2 C s 41 0.977597 10 C s + 2 0.927422 1 C s 7 -0.600185 1 C px + 31 0.567231 6 C px 52 0.499150 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034947D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.108451 1 C s 45 -3.948923 10 C s + 17 2.176564 2 C py 16 1.610643 2 C px + 2 -1.519448 1 C s 41 1.466823 10 C s + 18 -0.941626 2 C pz 32 -0.869037 6 C py + 7 0.761512 1 C px 47 0.702243 10 C py + + + center of mass + -------------- + x = 0.16139039 y = -0.23424751 z = 0.09565431 + + moments of inertia (a.u.) + ------------------ + 215.441006977096 -22.292469817390 -23.662928874646 + -22.292469817390 251.773530625296 78.748165685877 + -23.662928874646 78.748165685877 342.181151222876 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157455 -2.092385 -2.092385 4.027315 + 1 0 1 0 0.058644 3.511377 3.511377 -6.964110 + 1 0 0 1 -0.116530 -1.209021 -1.209021 2.301511 + + 2 2 0 0 -19.109687 -71.234959 -71.234959 123.360230 + 2 1 1 0 0.250861 -6.858056 -6.858056 13.966972 + 2 1 0 1 0.151423 -7.174964 -7.174964 14.501350 + 2 0 2 0 -19.374520 -60.940152 -60.940152 102.505784 + 2 0 1 1 -0.785583 24.701355 24.701355 -50.188293 + 2 0 0 2 -20.443052 -31.940455 -31.940455 43.437857 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.255246 -1.558557 0.367020 -0.001577 -0.000205 0.000334 + 2 C 0.315567 -0.301399 0.224936 -0.000949 0.000401 0.001023 + 3 H -2.894654 -2.018324 -1.552022 0.001297 0.001011 0.000253 + 4 H -3.661083 -0.272732 1.187446 -0.000330 0.000302 -0.000876 + 5 H -2.191766 -3.297117 1.480791 0.000419 0.000214 -0.000372 + 6 C 2.415729 -1.313352 1.193590 -0.000371 -0.000132 0.001358 + 7 H 2.434135 -3.120587 2.176338 0.001578 -0.002487 0.000174 + 8 H 4.229511 -0.374474 0.961466 0.000480 0.000961 -0.001568 + 9 H -0.129375 1.753390 -3.250789 0.000460 -0.000952 0.000896 + 10 C 0.362031 2.146285 -1.274361 -0.000807 0.000723 -0.000938 + 11 H -1.020867 3.508171 -0.545506 0.000483 0.000503 -0.000663 + 12 H 2.232930 3.019702 -1.223321 -0.000684 -0.000341 0.000381 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 6 energy= -156.372804 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 99.2 + Time prior to 1st pass: 99.2 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3729578115 -2.76D+02 2.32D-04 1.29D-04 99.3 + d= 0,ls=0.0,diis 2 -156.3729767189 -1.89D-05 1.10D-04 1.42D-05 99.3 + d= 0,ls=0.0,diis 3 -156.3729760644 6.54D-07 7.03D-05 1.87D-05 99.4 + d= 0,ls=0.0,diis 4 -156.3729784718 -2.41D-06 1.30D-05 8.46D-07 99.4 + d= 0,ls=0.0,diis 5 -156.3729785847 -1.13D-07 2.45D-06 1.01D-08 99.4 + + + Total DFT energy = -156.372978584677 + One electron energy = -444.478933641870 + Coulomb energy = 193.504096790670 + Exchange-Corr. energy = -24.587012217840 + Nuclear repulsion energy = 119.188870484362 + + Numeric. integr. density = 31.999994651085 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013029D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985532 2 C s 11 0.109935 2 C s + 15 -0.094666 2 C s 30 0.032905 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011305D+01 + MO Center= -8.5D-01, -3.5D-01, -2.1D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.857095 1 C s 40 -0.488540 10 C s + 2 0.098959 1 C s 6 -0.086185 1 C s + 41 -0.057712 10 C s 45 0.053588 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011246D+01 + MO Center= -1.5D-01, 6.5D-01, -4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.856482 10 C s 1 0.487496 1 C s + 41 0.096588 10 C s 45 -0.077780 10 C s + 2 0.053677 1 C s 6 -0.040056 1 C s + 10 0.026303 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010231D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985058 6 C s 26 0.106392 6 C s + 30 -0.080748 6 C s 15 0.025143 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.025701D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332498 2 C s 6 0.241097 1 C s + 45 0.239473 10 C s 30 0.198478 6 C s + 11 0.171455 2 C s 10 -0.161817 2 C s + 26 0.113000 6 C s 25 -0.102370 6 C s + 1 -0.099818 1 C s 40 -0.100029 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.900796D-01 + MO Center= -4.9D-01, 5.5D-02, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.480275 1 C s 45 -0.442533 10 C s + 1 -0.157357 1 C s 2 0.148771 1 C s + 40 0.144895 10 C s 41 -0.136705 10 C s + 13 -0.104086 2 C py 23 0.095914 5 H s + 51 -0.090633 12 H s 19 0.088958 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.784680D-01 + MO Center= 4.4D-01, -1.9D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416445 6 C s 45 -0.321916 10 C s + 6 -0.259538 1 C s 26 0.172734 6 C s + 25 -0.163786 6 C s 12 0.157226 2 C px + 40 0.105069 10 C s 41 -0.100842 10 C s + 34 0.094892 7 H s 36 0.093902 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.201760D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464575 2 C s 30 -0.283510 6 C s + 6 -0.187981 1 C s 45 -0.184115 10 C s + 27 -0.177819 6 C px 3 0.140123 1 C px + 43 -0.139646 10 C py 11 0.138831 2 C s + 10 -0.134618 2 C s 34 -0.127710 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.510940D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218685 6 C py 3 -0.174417 1 C px + 13 0.157073 2 C py 34 -0.148236 7 H s + 32 0.141498 6 C py 36 0.138740 8 H s + 27 0.133923 6 C px 42 0.124163 10 C px + 12 0.123321 2 C px 35 -0.119759 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.435404D-01 + MO Center= 1.4D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198383 1 C py 27 0.187877 6 C px + 12 -0.184165 2 C px 42 -0.184250 10 C px + 23 -0.155472 5 H s 51 -0.146782 12 H s + 8 0.142110 1 C py 46 -0.135498 10 C px + 30 0.125752 6 C s 16 -0.122140 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.301583D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.211104 10 C pz 5 0.209385 1 C pz + 48 0.155853 10 C pz 9 0.153733 1 C pz + 38 -0.141828 9 H s 19 -0.139166 3 H s + 21 0.134383 4 H s 14 0.133413 2 C pz + 49 0.133675 11 H s 4 0.130289 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.844625D-01 + MO Center= -7.3D-01, 2.4D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240877 1 C pz 44 -0.233139 10 C pz + 9 0.192544 1 C pz 48 -0.185936 10 C pz + 38 0.168683 9 H s 19 -0.165920 3 H s + 21 0.157639 4 H s 39 0.153110 9 H s + 49 -0.152850 11 H s 20 -0.150450 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.693819D-01 + MO Center= 4.6D-02, -9.9D-02, 5.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.243532 10 C px 4 0.196311 1 C py + 46 0.191333 10 C px 23 -0.173671 5 H s + 51 0.173227 12 H s 24 -0.164070 5 H s + 52 0.163184 12 H s 8 0.154853 1 C py + 28 -0.152879 6 C py 5 -0.129308 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.651707D-01 + MO Center= -6.4D-02, 6.9D-05, -3.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230239 2 C px 27 -0.206232 6 C px + 3 -0.201883 1 C px 42 -0.183220 10 C px + 46 -0.156601 10 C px 7 -0.155771 1 C px + 16 0.144612 2 C px 50 0.118956 11 H s + 31 -0.113466 6 C px 22 0.110533 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.336068D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227947 2 C py 43 -0.217801 10 C py + 3 -0.203440 1 C px 47 -0.170411 10 C py + 12 0.157571 2 C px 17 0.157425 2 C py + 7 -0.156329 1 C px 37 -0.153929 8 H s + 4 -0.152616 1 C py 35 0.152959 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.415352D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328339 6 C pz 29 0.302616 6 C pz + 18 0.268483 2 C pz 14 0.262753 2 C pz + 32 0.182395 6 C py 28 0.169082 6 C py + 13 0.156069 2 C py 17 0.154032 2 C py + 20 0.126703 3 H s 39 0.126935 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.539484D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.552185 6 C pz 18 0.521449 2 C pz + 14 0.319866 2 C pz 17 0.312370 2 C py + 32 -0.309457 6 C py 29 -0.295042 6 C pz + 39 0.282812 9 H s 20 0.279980 3 H s + 22 -0.242110 4 H s 50 -0.232976 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.196438D-01 + MO Center= -1.8D-01, 3.4D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.242435 1 C s 45 1.225658 10 C s + 52 -0.694749 12 H s 24 -0.674589 5 H s + 30 0.663693 6 C s 22 -0.639002 4 H s + 50 -0.628389 11 H s 20 -0.623261 3 H s + 39 -0.611628 9 H s 37 -0.545686 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.579470D-01 + MO Center= -1.2D-01, 2.1D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.832166 12 H s 46 0.812980 10 C px + 24 -0.717499 5 H s 50 0.701387 11 H s + 39 0.669242 9 H s 22 0.648441 4 H s + 20 0.588482 3 H s 37 -0.577675 8 H s + 8 -0.487087 1 C py 7 0.445926 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.659272D-01 + MO Center= 5.0D-01, -5.7D-01, 4.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.042358 7 H s 37 -0.866437 8 H s + 32 0.673430 6 C py 24 0.598999 5 H s + 6 0.543181 1 C s 8 0.539688 1 C py + 45 -0.533355 10 C s 22 -0.426346 4 H s + 20 -0.422024 3 H s 52 -0.398492 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.835200D-01 + MO Center= -6.1D-01, 8.9D-02, -2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.688972 1 C s 45 -1.585354 10 C s + 24 -0.880626 5 H s 20 -0.780791 3 H s + 39 0.774514 9 H s 52 0.752817 12 H s + 22 -0.730290 4 H s 50 0.727610 11 H s + 7 -0.298363 1 C px 47 -0.289362 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.922814D-01 + MO Center= 7.0D-01, -4.1D-01, 1.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.566677 6 C s 35 -0.941074 7 H s + 37 -0.927014 8 H s 45 -0.828328 10 C s + 52 0.653099 12 H s 39 0.639552 9 H s + 24 0.614880 5 H s 6 -0.577501 1 C s + 20 0.460319 3 H s 22 -0.434089 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.983471D-01 + MO Center= -4.8D-01, -1.3D-02, -3.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.936615 6 C s 20 0.892699 3 H s + 22 -0.883507 4 H s 9 0.854562 1 C pz + 50 -0.802243 11 H s 48 0.667273 10 C pz + 39 0.659934 9 H s 35 0.588206 7 H s + 37 0.479746 8 H s 45 0.442668 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.046729D-01 + MO Center= -8.3D-01, 4.6D-01, -5.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.055133 11 H s 39 1.042053 9 H s + 20 -0.945675 3 H s 22 0.919155 4 H s + 48 0.823567 10 C pz 9 -0.745585 1 C pz + 47 0.542758 10 C py 8 -0.438828 1 C py + 44 0.211434 10 C pz 46 -0.196019 10 C px + + Vector 25 Occ=0.000000D+00 E= 2.350355D-01 + MO Center= 2.5D-01, -8.8D-02, 9.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.086391 12 H s 24 1.023721 5 H s + 46 0.877654 10 C px 37 0.758223 8 H s + 35 -0.697392 7 H s 8 0.621406 1 C py + 22 -0.558345 4 H s 50 0.511735 11 H s + 7 -0.489755 1 C px 39 0.477180 9 H s + + Vector 26 Occ=0.000000D+00 E= 2.483554D-01 + MO Center= -2.5D-01, -2.3D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.829734 2 C s 6 -1.140173 1 C s + 45 -1.039783 10 C s 7 -0.936652 1 C px + 47 0.916102 10 C py 30 -0.677231 6 C s + 16 -0.607121 2 C px 8 -0.572812 1 C py + 48 -0.502295 10 C pz 18 -0.322274 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.439949D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.792089 2 C py 7 1.291289 1 C px + 16 1.258675 2 C px 32 -1.145856 6 C py + 6 1.114421 1 C s 37 1.115861 8 H s + 45 -1.103200 10 C s 47 1.105345 10 C py + 35 -1.084977 7 H s 18 -0.793425 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.352270D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.854270 6 C s 16 -2.561930 2 C px + 31 -2.381554 6 C px 15 -2.323687 2 C s + 18 -1.217675 2 C pz 17 1.192625 2 C py + 32 1.164078 6 C py 33 -1.114116 6 C pz + 8 -0.846140 1 C py 46 0.808514 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.488907D-01 + MO Center= -3.7D-01, 8.4D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.621648 10 C px 8 0.574149 1 C py + 42 0.469353 10 C px 4 -0.446187 1 C py + 9 -0.371222 1 C pz 23 0.367459 5 H s + 51 0.356569 12 H s 27 -0.306352 6 C px + 5 0.271340 1 C pz 47 -0.267583 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.922113D-01 + MO Center= -1.6D-01, -2.9D-01, 7.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.973710 1 C px 3 -0.626193 1 C px + 32 -0.608710 6 C py 47 0.542714 10 C py + 46 -0.429518 10 C px 16 0.420008 2 C px + 31 -0.409705 6 C px 48 -0.399287 10 C pz + 43 -0.360364 10 C py 17 0.313990 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.015790D-01 + MO Center= 3.2D-01, -2.3D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.577804 6 C pz 47 0.570394 10 C py + 9 0.548269 1 C pz 33 0.488004 6 C pz + 14 -0.434392 2 C pz 43 -0.323723 10 C py + 48 0.323669 10 C pz 16 -0.310260 2 C px + 7 -0.297793 1 C px 13 -0.285651 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.101050D-01 + MO Center= 5.3D-02, 1.9D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.805184 10 C py 16 0.789216 2 C px + 15 -0.707605 2 C s 48 0.645360 10 C pz + 7 0.607282 1 C px 8 0.605118 1 C py + 43 0.531841 10 C py 30 -0.471032 6 C s + 18 0.467380 2 C pz 3 -0.461901 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.675224D-01 + MO Center= -3.8D-01, 8.3D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.879521 1 C pz 48 -0.879026 10 C pz + 8 0.543961 1 C py 44 0.522425 10 C pz + 5 -0.513607 1 C pz 47 -0.510589 10 C py + 19 0.333927 3 H s 38 -0.332899 9 H s + 4 -0.324383 1 C py 21 -0.314247 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124370D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.826097 6 C pz 29 -0.720892 6 C pz + 32 0.495271 6 C py 28 -0.434642 6 C py + 18 -0.420090 2 C pz 14 0.391905 2 C pz + 17 -0.341318 2 C py 13 0.255945 2 C py + 38 -0.252199 9 H s 48 -0.246334 10 C pz + + Vector 35 Occ=0.000000D+00 E= 8.405395D-01 + MO Center= 1.0D-01, -1.8D-01, 9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.026369 2 C py 47 0.786397 10 C py + 13 -0.643512 2 C py 7 0.627446 1 C px + 16 0.596239 2 C px 48 -0.481132 10 C pz + 8 0.476519 1 C py 18 -0.440567 2 C pz + 34 0.428346 7 H s 23 0.382364 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.493814D-01 + MO Center= 1.2D+00, -6.3D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.672214 8 H s 31 0.649424 6 C px + 7 0.551881 1 C px 34 -0.544669 7 H s + 12 -0.507004 2 C px 30 0.486668 6 C s + 27 -0.468105 6 C px 46 0.348992 10 C px + 16 0.311083 2 C px 33 0.296277 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.989182D-01 + MO Center= -8.5D-02, 9.8D-04, -9.1D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.644212 2 C px 30 -1.375613 6 C s + 18 1.241013 2 C pz 46 -1.017303 10 C px + 9 -0.901708 1 C pz 6 0.784974 1 C s + 45 0.757726 10 C s 8 0.643868 1 C py + 24 0.571337 5 H s 52 0.562667 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.309488D-01 + MO Center= -1.3D-01, -1.5D-02, -9.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.108893 10 C pz 9 0.997455 1 C pz + 8 0.973858 1 C py 18 -0.938715 2 C pz + 17 -0.911425 2 C py 16 0.812439 2 C px + 47 0.741635 10 C py 46 -0.647401 10 C px + 50 -0.647527 11 H s 22 -0.634198 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.724504D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.967040 2 C px 30 -0.786156 6 C s + 18 0.539094 2 C pz 38 0.495556 9 H s + 19 0.491229 3 H s 46 -0.488820 10 C px + 21 0.484291 4 H s 49 0.485150 11 H s + 8 0.479274 1 C py 17 -0.480804 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.930098D-01 + MO Center= 1.4D-01, -1.3D-01, 3.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.314846 10 C px 17 -1.049706 2 C py + 8 0.911932 1 C py 16 -0.777911 2 C px + 52 -0.771184 12 H s 24 0.759582 5 H s + 9 -0.724034 1 C pz 6 -0.715811 1 C s + 35 0.718526 7 H s 37 -0.709703 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043411D+00 + MO Center= -7.0D-01, 2.0D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.725332 3 H s 18 0.686765 2 C pz + 50 -0.634371 11 H s 39 0.628122 9 H s + 19 -0.591423 3 H s 22 -0.569615 4 H s + 38 -0.562842 9 H s 49 0.543176 11 H s + 21 0.537208 4 H s 14 -0.382941 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.051994D+00 + MO Center= 8.6D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.454404 6 C py 35 1.297679 7 H s + 37 -1.262609 8 H s 31 0.912701 6 C px + 46 -0.785135 10 C px 28 -0.725638 6 C py + 33 -0.602703 6 C pz 8 -0.587493 1 C py + 22 0.559668 4 H s 24 -0.510164 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.078333D+00 + MO Center= -9.4D-01, 3.5D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.014572 9 H s 20 1.000986 3 H s + 50 0.916308 11 H s 22 -0.894202 4 H s + 38 0.631877 9 H s 19 -0.606949 3 H s + 9 0.589855 1 C pz 48 -0.562105 10 C pz + 49 -0.550186 11 H s 21 0.531875 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086944D+00 + MO Center= -1.3D-01, -1.3D-01, 7.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.803759 5 H s 51 -0.736469 12 H s + 24 -0.630426 5 H s 32 -0.564910 6 C py + 52 0.546405 12 H s 17 -0.490834 2 C py + 31 -0.435172 6 C px 46 0.427988 10 C px + 16 -0.425719 2 C px 7 -0.386191 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110389D+00 + MO Center= 3.5D-01, -1.7D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.937716 5 H s 52 0.938325 12 H s + 51 -0.783861 12 H s 23 -0.731130 5 H s + 31 0.688018 6 C px 37 -0.664852 8 H s + 35 -0.601448 7 H s 27 -0.418679 6 C px + 30 0.382450 6 C s 6 -0.353158 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146341D+00 + MO Center= -6.5D-01, 3.3D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.861905 12 H s 8 0.790053 1 C py + 47 0.779601 10 C py 24 0.758164 5 H s + 46 0.633955 10 C px 45 0.569867 10 C s + 6 -0.546925 1 C s 50 -0.503100 11 H s + 21 -0.493179 4 H s 49 0.495301 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.165830D+00 + MO Center= 2.2D-01, -2.1D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.727562 2 C px 30 -1.646837 6 C s + 31 1.385626 6 C px 17 -1.342186 2 C py + 18 1.321557 2 C pz 35 -0.720642 7 H s + 15 0.716929 2 C s 37 -0.714421 8 H s + 45 0.697733 10 C s 6 0.677264 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423763D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.295820 6 C s 26 -1.250175 6 C s + 11 -0.930416 2 C s 15 0.895486 2 C s + 16 -0.809095 2 C px 37 -0.610765 8 H s + 35 -0.592418 7 H s 41 -0.542103 10 C s + 2 -0.539123 1 C s 45 0.521704 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511501D+00 + MO Center= 6.4D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.076723 2 C py 32 -2.204920 6 C py + 16 2.181078 2 C px 31 -1.415409 6 C px + 45 -1.417925 10 C s 18 -1.339717 2 C pz + 6 1.330466 1 C s 33 0.983912 6 C pz + 7 0.857933 1 C px 35 -0.763363 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.741869D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.708631 6 C s 6 -1.959816 1 C s + 45 -1.857332 10 C s 15 -1.778413 2 C s + 16 -1.723644 2 C px 26 -1.308308 6 C s + 41 0.962656 10 C s 2 0.927970 1 C s + 31 -0.903783 6 C px 18 -0.722269 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911923D+00 + MO Center= 4.6D-02, -7.9D-02, 2.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938483 2 C s 45 -2.740676 10 C s + 6 -2.619733 1 C s 30 -2.183743 6 C s + 11 -1.624675 2 C s 41 0.972975 10 C s + 2 0.936058 1 C s 7 -0.603147 1 C px + 31 0.570966 6 C px 52 0.500939 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035240D+00 + MO Center= -5.3D-01, 1.4D-01, -2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.100576 1 C s 45 -3.975523 10 C s + 17 2.197511 2 C py 16 1.611141 2 C px + 2 -1.512893 1 C s 41 1.472240 10 C s + 18 -0.953412 2 C pz 32 -0.872909 6 C py + 7 0.762202 1 C px 47 0.709514 10 C py + + + center of mass + -------------- + x = 0.16240965 y = -0.23576590 z = 0.09188287 + + moments of inertia (a.u.) + ------------------ + 215.887239056529 -22.523168752189 -23.881724766759 + -22.523168752189 251.611631300421 78.890631609740 + -23.881724766759 78.890631609740 341.931642162969 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158688 -2.104429 -2.104429 4.050169 + 1 0 1 0 0.063351 3.532517 3.532517 -7.001683 + 1 0 0 1 -0.107468 -1.164837 -1.164837 2.222206 + + 2 2 0 0 -19.115293 -71.103851 -71.103851 123.092410 + 2 1 1 0 0.265195 -6.927655 -6.927655 14.120504 + 2 1 0 1 0.167718 -7.241370 -7.241370 14.650458 + 2 0 2 0 -19.389226 -61.004248 -61.004248 102.619271 + 2 0 1 1 -0.788787 24.739836 24.739836 -50.268458 + 2 0 0 2 -20.422347 -32.024361 -32.024361 43.626375 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.251439 -1.563299 0.362958 -0.001422 -0.000217 0.000241 + 2 C 0.319113 -0.306574 0.209688 -0.000815 0.000296 0.000745 + 3 H -2.917047 -2.008182 -1.550650 0.001058 0.000844 0.000247 + 4 H -3.643972 -0.282255 1.213163 -0.000144 0.000280 -0.000728 + 5 H -2.177894 -3.310006 1.463646 0.000400 0.000204 -0.000325 + 6 C 2.413901 -1.312078 1.195362 -0.000455 -0.000067 0.000974 + 7 H 2.418496 -3.110787 2.193171 0.001262 -0.002220 0.000361 + 8 H 4.230292 -0.373872 0.981808 0.000611 0.000933 -0.001245 + 9 H -0.172385 1.776911 -3.248911 0.000431 -0.000854 0.000609 + 10 C 0.362235 2.146990 -1.278914 -0.000737 0.000825 -0.000898 + 11 H -0.992589 3.514567 -0.507928 0.000439 0.000356 -0.000351 + 12 H 2.242407 3.001710 -1.256653 -0.000628 -0.000380 0.000369 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 7 energy= -156.372979 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 99.7 + Time prior to 1st pass: 99.7 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3731035950 -2.76D+02 1.85D-04 8.35D-05 99.7 + d= 0,ls=0.0,diis 2 -156.3731156903 -1.21D-05 9.31D-05 1.04D-05 99.8 + d= 0,ls=0.0,diis 3 -156.3731153278 3.63D-07 5.85D-05 1.28D-05 99.8 + d= 0,ls=0.0,diis 4 -156.3731169764 -1.65D-06 1.12D-05 6.06D-07 99.8 + d= 0,ls=0.0,diis 5 -156.3731170577 -8.13D-08 2.08D-06 6.39D-09 99.9 + + + Total DFT energy = -156.373117057700 + One electron energy = -444.500976958360 + Coulomb energy = 193.515347420395 + Exchange-Corr. energy = -24.587549839155 + Nuclear repulsion energy = 119.200062319421 + + Numeric. integr. density = 31.999994662205 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013019D+01 + MO Center= 1.7D-01, -1.6D-01, 1.0D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985526 2 C s 11 0.109935 2 C s + 15 -0.094716 2 C s 30 0.032974 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011304D+01 + MO Center= -7.4D-01, -2.0D-01, -9.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.812040 1 C s 40 -0.560318 10 C s + 2 0.093964 1 C s 6 -0.082374 1 C s + 41 -0.065787 10 C s 45 0.060079 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011249D+01 + MO Center= -2.5D-01, 5.0D-01, -4.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.811345 10 C s 1 0.559330 1 C s + 41 0.091284 10 C s 45 -0.072994 10 C s + 2 0.061982 1 C s 6 -0.047257 1 C s + 10 0.027142 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010216D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985066 6 C s 26 0.106400 6 C s + 30 -0.080795 6 C s 15 0.025152 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.026369D-01 + MO Center= 1.1D-01, -1.4D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332593 2 C s 6 0.240702 1 C s + 45 0.239461 10 C s 30 0.198642 6 C s + 11 0.171571 2 C s 10 -0.161892 2 C s + 26 0.113200 6 C s 25 -0.102548 6 C s + 1 -0.099775 1 C s 40 -0.099897 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901398D-01 + MO Center= -4.8D-01, 7.5D-02, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.475547 1 C s 45 -0.447912 10 C s + 1 -0.155819 1 C s 2 0.147310 1 C s + 40 0.146699 10 C s 41 -0.138479 10 C s + 13 -0.105856 2 C py 23 0.095246 5 H s + 51 -0.091417 12 H s 19 0.087836 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.784537D-01 + MO Center= 4.3D-01, -2.1D-01, 1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416658 6 C s 45 -0.314162 10 C s + 6 -0.268485 1 C s 26 0.172822 6 C s + 25 -0.163878 6 C s 12 0.158425 2 C px + 40 0.102593 10 C s 41 -0.098534 10 C s + 34 0.094919 7 H s 36 0.094179 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.202865D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464394 2 C s 30 -0.283429 6 C s + 6 -0.187449 1 C s 45 -0.184639 10 C s + 27 -0.177329 6 C px 3 0.139899 1 C px + 43 -0.139914 10 C py 11 0.138848 2 C s + 10 -0.134599 2 C s 34 -0.127330 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.512524D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.216794 6 C py 3 -0.174189 1 C px + 13 0.158630 2 C py 34 -0.146917 7 H s + 32 0.140240 6 C py 36 0.140120 8 H s + 27 0.137896 6 C px 42 0.121309 10 C px + 12 0.120427 2 C px 35 -0.118782 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.435013D-01 + MO Center= 1.5D-01, -1.9D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197699 1 C py 12 -0.187047 2 C px + 42 -0.187298 10 C px 27 0.185652 6 C px + 23 -0.154171 5 H s 51 -0.147918 12 H s + 8 0.141547 1 C py 46 -0.137695 10 C px + 30 0.125765 6 C s 16 -0.124065 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.300791D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.211880 10 C pz 5 0.210525 1 C pz + 48 0.156394 10 C pz 9 0.154761 1 C pz + 38 -0.140390 9 H s 19 -0.138317 3 H s + 21 0.135355 4 H s 49 0.134952 11 H s + 14 0.133975 2 C pz 4 0.128979 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.844567D-01 + MO Center= -7.4D-01, 2.5D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.239638 1 C pz 44 -0.234426 10 C pz + 9 0.191618 1 C pz 48 -0.187210 10 C pz + 38 0.166398 9 H s 19 -0.164342 3 H s + 21 0.159312 4 H s 49 -0.155835 11 H s + 39 0.151063 9 H s 20 -0.149080 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.693014D-01 + MO Center= 4.6D-02, -1.1D-01, 4.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.243013 10 C px 4 0.196126 1 C py + 46 0.190996 10 C px 23 -0.174347 5 H s + 51 0.173378 12 H s 24 -0.164753 5 H s + 52 0.163497 12 H s 8 0.154787 1 C py + 28 -0.153073 6 C py 5 -0.131109 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.650129D-01 + MO Center= -6.7D-02, -7.8D-03, -4.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229429 2 C px 27 -0.205203 6 C px + 3 -0.202431 1 C px 42 -0.182785 10 C px + 7 -0.156368 1 C px 46 -0.156280 10 C px + 16 0.144168 2 C px 50 0.116172 11 H s + 31 -0.112865 6 C px 14 0.110805 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.338506D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227859 2 C py 43 -0.219316 10 C py + 3 -0.204050 1 C px 47 -0.171567 10 C py + 12 0.157631 2 C px 7 -0.156632 1 C px + 17 0.157402 2 C py 35 0.153272 7 H s + 37 -0.153838 8 H s 4 -0.151324 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416082D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325875 6 C pz 29 0.300539 6 C pz + 18 0.267041 2 C pz 14 0.262664 2 C pz + 32 0.185109 6 C py 28 0.171357 6 C py + 13 0.155981 2 C py 17 0.155004 2 C py + 20 0.126156 3 H s 39 0.126366 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.554494D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.549270 6 C pz 18 0.522390 2 C pz + 14 0.319271 2 C pz 32 -0.313841 6 C py + 17 0.311923 2 C py 29 -0.293943 6 C pz + 39 0.275323 9 H s 20 0.273233 3 H s + 22 -0.248717 4 H s 50 -0.242046 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.197177D-01 + MO Center= -1.8D-01, 2.6D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240302 1 C s 45 1.228682 10 C s + 52 -0.694975 12 H s 24 -0.680003 5 H s + 30 0.664345 6 C s 22 -0.633267 4 H s + 20 -0.623233 3 H s 50 -0.625803 11 H s + 39 -0.614815 9 H s 37 -0.540766 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.579155D-01 + MO Center= -1.6D-01, 1.7D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.819387 12 H s 46 -0.807380 10 C px + 24 0.734823 5 H s 50 -0.689584 11 H s + 39 -0.672155 9 H s 22 -0.649131 4 H s + 20 -0.608548 3 H s 37 0.547315 8 H s + 8 0.501184 1 C py 7 -0.444914 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.658888D-01 + MO Center= 5.3D-01, -5.2D-01, 3.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.020074 7 H s 37 -0.893345 8 H s + 32 0.665770 6 C py 24 0.580342 5 H s + 6 0.540122 1 C s 45 -0.533882 10 C s + 8 0.530052 1 C py 52 -0.429134 12 H s + 20 -0.411266 3 H s 22 -0.410386 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.833951D-01 + MO Center= -6.1D-01, 1.2D-01, -2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.677686 1 C s 45 -1.601783 10 C s + 24 -0.859854 5 H s 20 -0.770771 3 H s + 39 0.772460 9 H s 52 0.770174 12 H s + 22 -0.745767 4 H s 50 0.733690 11 H s + 7 -0.304548 1 C px 47 -0.296022 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.932271D-01 + MO Center= 8.5D-01, -5.0D-01, 2.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.667308 6 C s 35 -0.999070 7 H s + 37 -0.977291 8 H s 45 -0.830419 10 C s + 52 0.679043 12 H s 6 -0.652340 1 C s + 24 0.654168 5 H s 39 0.537230 9 H s + 20 0.397317 3 H s 8 0.378718 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.978621D-01 + MO Center= -5.9D-01, 1.1D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.908670 4 H s 20 0.898173 3 H s + 50 -0.860847 11 H s 9 0.853998 1 C pz + 30 -0.766407 6 C s 39 0.752264 9 H s + 48 0.730000 10 C pz 35 0.478925 7 H s + 47 0.440479 10 C py 8 0.406003 1 C py + + Vector 24 Occ=0.000000D+00 E= 2.044142D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.033893 11 H s 39 -1.024580 9 H s + 20 0.966072 3 H s 22 -0.946011 4 H s + 48 -0.814229 10 C pz 9 0.767032 1 C pz + 47 -0.520161 10 C py 8 0.452157 1 C py + 44 -0.209539 10 C pz 5 0.199604 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.351860D-01 + MO Center= 2.5D-01, -1.2D-01, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.078556 12 H s 24 1.032840 5 H s + 46 0.878637 10 C px 37 0.756354 8 H s + 35 -0.710777 7 H s 8 0.607699 1 C py + 22 -0.537017 4 H s 7 -0.509003 1 C px + 50 0.504089 11 H s 39 0.482443 9 H s + + Vector 26 Occ=0.000000D+00 E= 2.484453D-01 + MO Center= -2.5D-01, 6.1D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.833912 2 C s 6 -1.125872 1 C s + 45 -1.053161 10 C s 7 -0.923164 1 C px + 47 0.924112 10 C py 30 -0.680309 6 C s + 16 -0.603035 2 C px 8 -0.586083 1 C py + 48 -0.507214 10 C pz 18 -0.312668 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.442159D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.798801 2 C py 7 1.295458 1 C px + 16 1.261368 2 C px 32 -1.144798 6 C py + 6 1.118487 1 C s 37 1.112332 8 H s + 45 -1.109577 10 C s 47 1.106675 10 C py + 35 -1.090185 7 H s 18 -0.794989 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.357868D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853804 6 C s 16 -2.552113 2 C px + 31 -2.379251 6 C px 15 -2.328577 2 C s + 18 -1.233930 2 C pz 17 1.194517 2 C py + 32 1.151789 6 C py 33 -1.139646 6 C pz + 8 -0.842465 1 C py 46 0.809653 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.487434D-01 + MO Center= -3.7D-01, 8.8D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.626441 10 C px 8 0.577842 1 C py + 42 0.471122 10 C px 4 -0.449593 1 C py + 9 -0.367047 1 C pz 23 0.365805 5 H s + 51 0.358113 12 H s 27 -0.300116 6 C px + 5 0.270535 1 C pz 47 -0.265073 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.924246D-01 + MO Center= -1.2D-01, -2.3D-01, 5.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.946825 1 C px 3 -0.605578 1 C px + 32 -0.606730 6 C py 47 0.580414 10 C py + 31 -0.414700 6 C px 46 -0.416107 10 C px + 48 -0.416187 10 C pz 43 -0.384886 10 C py + 16 0.378260 2 C px 17 0.336574 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.018887D-01 + MO Center= 3.4D-01, -2.5D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.568707 6 C pz 9 0.536424 1 C pz + 33 0.487347 6 C pz 47 0.474259 10 C py + 14 -0.452781 2 C pz 48 0.392616 10 C pz + 13 -0.289340 2 C py 5 -0.268256 1 C pz + 43 -0.264381 10 C py 32 0.261074 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.099209D-01 + MO Center= -1.5D-03, 1.5D-01, -8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.835039 2 C px 47 -0.836558 10 C py + 15 -0.719362 2 C s 7 0.668209 1 C px + 8 0.598449 1 C py 48 0.596953 10 C pz + 43 0.547193 10 C py 3 -0.501913 1 C px + 30 -0.494254 6 C s 18 0.470297 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677317D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882186 1 C pz 48 -0.880348 10 C pz + 8 0.537613 1 C py 44 0.519881 10 C pz + 5 -0.514737 1 C pz 47 -0.515436 10 C py + 19 0.329897 3 H s 38 -0.328600 9 H s + 4 -0.318018 1 C py 21 -0.317556 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127863D-01 + MO Center= 7.2D-01, -4.1D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.829818 6 C pz 29 -0.722434 6 C pz + 32 0.495814 6 C py 18 -0.449921 2 C pz + 28 -0.433278 6 C py 14 0.403410 2 C pz + 17 -0.327223 2 C py 13 0.254371 2 C py + 38 -0.250331 9 H s 19 -0.242879 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.413161D-01 + MO Center= 5.1D-02, -1.5D-01, 5.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.031967 2 C py 47 0.796720 10 C py + 7 0.655182 1 C px 13 -0.639365 2 C py + 16 0.631376 2 C px 8 0.491055 1 C py + 48 -0.474329 10 C pz 18 -0.448611 2 C pz + 23 0.388439 5 H s 34 0.388307 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.490920D-01 + MO Center= 1.2D+00, -6.6D-01, 6.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675528 8 H s 31 0.657205 6 C px + 34 -0.570855 7 H s 7 0.514467 1 C px + 30 0.498634 6 C s 12 -0.486711 2 C px + 27 -0.471864 6 C px 46 0.339966 10 C px + 33 0.305297 6 C pz 16 0.270886 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.997912D-01 + MO Center= -9.5D-02, -4.8D-03, -2.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.719353 2 C px 30 -1.426757 6 C s + 18 1.140848 2 C pz 46 -1.082888 10 C px + 9 -0.822531 1 C pz 6 0.799298 1 C s + 45 0.775786 10 C s 8 0.718735 1 C py + 17 -0.656354 2 C py 24 0.588216 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.302040D-01 + MO Center= -1.3D-01, -1.9D-02, -8.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.163696 10 C pz 9 1.086509 1 C pz + 18 -1.050611 2 C pz 8 0.901705 1 C py + 17 -0.863481 2 C py 47 0.747139 10 C py + 16 0.643376 2 C px 50 -0.618002 11 H s + 22 -0.607742 4 H s 46 -0.531797 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.723100D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.967851 2 C px 30 -0.780942 6 C s + 18 0.521102 2 C pz 38 0.495177 9 H s + 46 -0.497427 10 C px 19 0.490568 3 H s + 21 0.485858 4 H s 49 0.487345 11 H s + 17 -0.474901 2 C py 8 0.470610 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.931404D-01 + MO Center= 1.3D-01, -1.3D-01, 4.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.317300 10 C px 17 -1.053265 2 C py + 8 0.921520 1 C py 52 -0.769313 12 H s + 16 -0.764212 2 C px 24 0.762820 5 H s + 9 -0.716323 1 C pz 6 -0.712446 1 C s + 35 0.713055 7 H s 37 -0.707668 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043730D+00 + MO Center= -7.3D-01, 2.2D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.705764 3 H s 18 0.682210 2 C pz + 50 -0.638409 11 H s 39 0.631453 9 H s + 22 -0.600830 4 H s 19 -0.586211 3 H s + 38 -0.563202 9 H s 21 0.550088 4 H s + 49 0.550877 11 H s 14 -0.382878 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052186D+00 + MO Center= 9.0D-01, -5.3D-01, 4.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.456935 6 C py 35 1.305510 7 H s + 37 -1.282071 8 H s 31 0.944152 6 C px + 46 -0.780597 10 C px 28 -0.726415 6 C py + 33 -0.616005 6 C pz 8 -0.575927 1 C py + 24 -0.509783 5 H s 22 0.507201 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077984D+00 + MO Center= -9.7D-01, 3.7D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.998981 9 H s 20 0.989367 3 H s + 50 0.933310 11 H s 22 -0.916691 4 H s + 38 0.618457 9 H s 19 -0.599898 3 H s + 9 0.592048 1 C pz 48 -0.571469 10 C pz + 49 -0.563852 11 H s 21 0.549763 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086469D+00 + MO Center= -1.1D-01, -1.0D-01, 3.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.791585 5 H s 51 -0.748847 12 H s + 24 -0.614408 5 H s 32 -0.560696 6 C py + 52 0.560383 12 H s 17 -0.501745 2 C py + 46 0.428605 10 C px 31 -0.420284 6 C px + 16 -0.411472 2 C px 7 -0.377568 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110233D+00 + MO Center= 3.3D-01, -2.0D-01, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.944098 5 H s 52 0.938864 12 H s + 51 -0.776581 12 H s 23 -0.745152 5 H s + 31 0.676093 6 C px 37 -0.652910 8 H s + 35 -0.604675 7 H s 27 -0.414608 6 C px + 30 0.387715 6 C s 6 -0.340286 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145478D+00 + MO Center= -6.5D-01, 3.1D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.854313 12 H s 8 0.793626 1 C py + 24 0.774127 5 H s 47 0.763878 10 C py + 46 0.632711 10 C px 45 0.562616 10 C s + 6 -0.546845 1 C s 49 0.490827 11 H s + 50 -0.489725 11 H s 19 -0.486132 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.166077D+00 + MO Center= 2.4D-01, -2.1D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.729173 2 C px 30 -1.647179 6 C s + 31 1.389289 6 C px 18 1.339362 2 C pz + 17 -1.329982 2 C py 35 -0.726228 7 H s + 37 -0.721220 8 H s 15 0.717231 2 C s + 45 0.691769 10 C s 6 0.674096 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423438D+00 + MO Center= 4.8D-01, -3.1D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291786 6 C s 26 -1.249552 6 C s + 11 -0.930519 2 C s 15 0.897912 2 C s + 16 -0.800882 2 C px 37 -0.609591 8 H s + 35 -0.596233 7 H s 2 -0.540068 1 C s + 41 -0.541954 10 C s 45 0.519308 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513113D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086984 2 C py 32 -2.194626 6 C py + 16 2.178171 2 C px 31 -1.442489 6 C px + 45 -1.405799 10 C s 6 1.344062 1 C s + 18 -1.349249 2 C pz 33 0.977459 6 C pz + 7 0.862654 1 C px 35 -0.754817 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742169D+00 + MO Center= 4.5D-01, -2.7D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.720418 6 C s 6 -1.939930 1 C s + 45 -1.866657 10 C s 15 -1.790702 2 C s + 16 -1.700564 2 C px 26 -1.310778 6 C s + 41 0.955984 10 C s 2 0.930419 1 C s + 31 -0.923941 6 C px 18 -0.752619 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912327D+00 + MO Center= 4.2D-02, -8.6D-02, 2.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.937200 2 C s 45 -2.726506 10 C s + 6 -2.642527 1 C s 30 -2.179081 6 C s + 11 -1.622970 2 C s 41 0.969415 10 C s + 2 0.944498 1 C s 7 -0.606173 1 C px + 31 0.572972 6 C px 52 0.501353 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034727D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.090482 1 C s 45 -4.001758 10 C s + 17 2.218307 2 C py 16 1.605566 2 C px + 2 -1.506029 1 C s 41 1.477552 10 C s + 18 -0.966358 2 C pz 32 -0.872645 6 C py + 7 0.760988 1 C px 47 0.716178 10 C py + + + center of mass + -------------- + x = 0.16316426 y = -0.23638420 z = 0.08888679 + + moments of inertia (a.u.) + ------------------ + 216.383008723963 -22.846339095194 -24.116895572148 + -22.846339095194 251.380800878950 79.049760552815 + -24.116895572148 79.049760552815 341.552971188786 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159955 -2.111502 -2.111502 4.063049 + 1 0 1 0 0.068047 3.540120 3.540120 -7.012193 + 1 0 0 1 -0.098517 -1.133069 -1.133069 2.167622 + + 2 2 0 0 -19.118277 -70.934460 -70.934460 122.750644 + 2 1 1 0 0.281883 -7.028663 -7.028663 14.339210 + 2 1 0 1 0.184191 -7.314307 -7.314307 14.812805 + 2 0 2 0 -19.403004 -61.063278 -61.063278 102.723552 + 2 0 1 1 -0.794021 24.787677 24.787677 -50.369376 + 2 0 0 2 -20.400857 -32.128025 -32.128025 43.855192 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.246994 -1.568015 0.359393 -0.001004 -0.000138 0.000138 + 2 C 0.322236 -0.310338 0.194904 -0.000657 0.000185 0.000462 + 3 H -2.939400 -1.999638 -1.547812 0.000764 0.000627 0.000249 + 4 H -3.627591 -0.293966 1.239452 -0.000019 0.000190 -0.000545 + 5 H -2.163345 -3.322622 1.447235 0.000298 0.000186 -0.000265 + 6 C 2.410792 -1.308922 1.198827 -0.000514 0.000024 0.000563 + 7 H 2.399598 -3.098047 2.211471 0.000925 -0.001688 0.000399 + 8 H 4.229958 -0.373134 1.005767 0.000578 0.000734 -0.000855 + 9 H -0.212447 1.801831 -3.246383 0.000330 -0.000646 0.000329 + 10 C 0.362703 2.148270 -1.283004 -0.000521 0.000675 -0.000597 + 11 H -0.966406 3.520058 -0.474481 0.000367 0.000195 -0.000169 + 12 H 2.250264 2.987357 -1.288339 -0.000547 -0.000342 0.000291 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 8 energy= -156.373117 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 100.1 + Time prior to 1st pass: 100.1 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3732045945 -2.76D+02 1.09D-04 3.03D-05 100.2 + d= 0,ls=0.0,diis 2 -156.3732087467 -4.15D-06 5.88D-05 4.31D-06 100.2 + d= 0,ls=0.0,diis 3 -156.3732086613 8.54D-08 3.60D-05 4.78D-06 100.3 + d= 0,ls=0.0,diis 4 -156.3732092729 -6.12D-07 7.23D-06 2.48D-07 100.3 + + + Total DFT energy = -156.373209272941 + One electron energy = -444.516635662063 + Coulomb energy = 193.522938396608 + Exchange-Corr. energy = -24.588057885325 + Nuclear repulsion energy = 119.208545877840 + + Numeric. integr. density = 31.999995185868 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013014D+01 + MO Center= 1.7D-01, -1.7D-01, 9.6D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985521 2 C s 11 0.109937 2 C s + 15 -0.094767 2 C s 30 0.033048 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011306D+01 + MO Center= -6.0D-01, 9.3D-04, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749509 1 C s 40 -0.641602 10 C s + 2 0.086983 1 C s 6 -0.076914 1 C s + 41 -0.074899 10 C s 45 0.067316 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011255D+01 + MO Center= -3.9D-01, 3.0D-01, -3.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.748726 10 C s 1 0.640696 1 C s + 41 0.083965 10 C s 2 0.071413 1 C s + 45 -0.066467 10 C s 6 -0.055497 1 C s + 10 0.027800 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010195D+01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985078 6 C s 26 0.106413 6 C s + 30 -0.080846 6 C s 15 0.025150 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.026968D-01 + MO Center= 1.1D-01, -1.4D-01, 5.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332892 2 C s 6 0.240191 1 C s + 45 0.239355 10 C s 30 0.198837 6 C s + 11 0.171692 2 C s 10 -0.161979 2 C s + 26 0.113504 6 C s 25 -0.102815 6 C s + 1 -0.099702 1 C s 40 -0.099706 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902164D-01 + MO Center= -4.6D-01, 9.9D-02, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.469321 1 C s 45 -0.454380 10 C s + 1 -0.153815 1 C s 40 0.148891 10 C s + 2 0.145418 1 C s 41 -0.140652 10 C s + 13 -0.107872 2 C py 23 0.094360 5 H s + 51 -0.092332 12 H s 19 0.086400 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.784333D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416805 6 C s 45 -0.304440 10 C s + 6 -0.279638 1 C s 26 0.172820 6 C s + 25 -0.163898 6 C s 12 0.159745 2 C px + 40 0.099490 10 C s 41 -0.095638 10 C s + 34 0.094930 7 H s 36 0.094528 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.205019D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464162 2 C s 30 -0.283419 6 C s + 6 -0.186774 1 C s 45 -0.185147 10 C s + 27 -0.176668 6 C px 3 0.139548 1 C px + 43 -0.140162 10 C py 11 0.138864 2 C s + 10 -0.134577 2 C s 34 -0.126937 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514887D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.214402 6 C py 3 -0.173871 1 C px + 13 0.160503 2 C py 34 -0.145256 7 H s + 27 0.142899 6 C px 36 0.141868 8 H s + 32 0.138651 6 C py 42 0.117616 10 C px + 12 0.116930 2 C px 35 -0.117507 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.434374D-01 + MO Center= 1.6D-01, -1.8D-01, 9.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196533 1 C py 12 -0.190427 2 C px + 42 -0.190842 10 C px 27 0.182912 6 C px + 23 -0.152494 5 H s 51 -0.149182 12 H s + 8 0.140667 1 C py 46 -0.140256 10 C px + 16 -0.126148 2 C px 30 0.125288 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.298821D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.211806 1 C pz 44 0.212165 10 C pz + 9 0.155938 1 C pz 48 0.156603 10 C pz + 38 -0.138779 9 H s 19 -0.137630 3 H s + 21 0.136457 4 H s 49 0.135907 11 H s + 14 0.134519 2 C pz 4 0.127951 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.843846D-01 + MO Center= -7.4D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.237953 1 C pz 44 -0.235673 10 C pz + 9 0.190378 1 C pz 48 -0.188419 10 C pz + 38 0.164286 9 H s 19 -0.162552 3 H s + 21 0.160772 4 H s 49 -0.158618 11 H s + 39 0.149288 9 H s 20 -0.147536 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.692091D-01 + MO Center= 4.9D-02, -1.1D-01, 3.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.243760 10 C px 4 0.195437 1 C py + 46 0.191758 10 C px 23 -0.174272 5 H s + 51 0.174113 12 H s 24 -0.164764 5 H s + 52 0.164415 12 H s 8 0.154201 1 C py + 28 -0.153938 6 C py 5 -0.132386 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.648542D-01 + MO Center= -7.8D-02, -2.6D-02, -4.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.228055 2 C px 27 -0.204549 6 C px + 3 -0.203297 1 C px 42 -0.180287 10 C px + 7 -0.157259 1 C px 46 -0.154320 10 C px + 16 0.143368 2 C px 14 0.112521 2 C pz + 31 -0.112571 6 C px 50 0.112955 11 H s + + Vector 15 Occ=2.000000D+00 E=-3.341866D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227408 2 C py 43 -0.220405 10 C py + 3 -0.204846 1 C px 47 -0.172378 10 C py + 12 0.158067 2 C px 7 -0.157034 1 C px + 17 0.157091 2 C py 35 0.153501 7 H s + 37 -0.153783 8 H s 4 -0.149967 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416711D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323110 6 C pz 29 0.298184 6 C pz + 18 0.265355 2 C pz 14 0.262325 2 C pz + 32 0.188075 6 C py 28 0.173886 6 C py + 13 0.156195 2 C py 17 0.156287 2 C py + 20 0.125600 3 H s 39 0.125855 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.562260D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.545863 6 C pz 18 0.522733 2 C pz + 14 0.318350 2 C pz 32 -0.318512 6 C py + 17 0.311928 2 C py 29 -0.292557 6 C pz + 39 0.268077 9 H s 20 0.266059 3 H s + 22 -0.255082 4 H s 50 -0.250779 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.198578D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.238619 1 C s 45 1.232691 10 C s + 52 -0.695514 12 H s 24 -0.687379 5 H s + 30 0.663755 6 C s 22 -0.627041 4 H s + 20 -0.622774 3 H s 50 -0.623640 11 H s + 39 -0.617857 9 H s 37 -0.534117 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.579795D-01 + MO Center= -2.1D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.802696 12 H s 46 -0.797436 10 C px + 24 0.757154 5 H s 50 -0.674597 11 H s + 39 -0.671114 9 H s 22 -0.654651 4 H s + 20 -0.631127 3 H s 8 0.519625 1 C py + 37 0.505348 8 H s 7 -0.444295 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.658834D-01 + MO Center= 5.7D-01, -4.6D-01, 3.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.991184 7 H s 37 -0.923736 8 H s + 32 0.653933 6 C py 24 0.551294 5 H s + 6 0.540481 1 C s 45 -0.537831 10 C s + 8 0.513884 1 C py 52 -0.467567 12 H s + 31 0.417234 6 C px 46 0.403614 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.831984D-01 + MO Center= -5.9D-01, 1.5D-01, -2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660392 1 C s 45 -1.619382 10 C s + 24 -0.837542 5 H s 52 0.791316 12 H s + 39 0.767698 9 H s 20 -0.761470 3 H s + 22 -0.755695 4 H s 50 0.741361 11 H s + 7 -0.310392 1 C px 47 -0.305043 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.940142D-01 + MO Center= 1.0D+00, -5.9D-01, 4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.786972 6 C s 35 -1.064923 7 H s + 37 -1.046014 8 H s 45 -0.839007 10 C s + 6 -0.742719 1 C s 52 0.710141 12 H s + 24 0.697317 5 H s 39 0.363586 9 H s + 16 -0.334670 2 C px 18 -0.300988 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.976143D-01 + MO Center= -7.6D-01, 2.5D-01, -2.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.941021 4 H s 20 0.923693 3 H s + 50 -0.916760 11 H s 9 0.856137 1 C pz + 39 0.857699 9 H s 48 0.793220 10 C pz + 47 0.476182 10 C py 30 -0.453782 6 C s + 8 0.451504 1 C py 18 -0.421330 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.040418D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.014375 11 H s 39 -1.006227 9 H s + 20 0.982068 3 H s 22 -0.968890 4 H s + 48 -0.803705 10 C pz 9 0.784196 1 C pz + 47 -0.500138 10 C py 8 0.464748 1 C py + 44 -0.207438 10 C pz 5 0.203877 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.353273D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.067205 12 H s 24 1.042069 5 H s + 46 0.877424 10 C px 37 0.753521 8 H s + 35 -0.728142 7 H s 8 0.592501 1 C py + 7 -0.530774 1 C px 22 -0.516356 4 H s + 50 0.495669 11 H s 39 0.489046 9 H s + + Vector 26 Occ=0.000000D+00 E= 2.485454D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.837872 2 C s 6 -1.106332 1 C s + 45 -1.065724 10 C s 47 0.931605 10 C py + 7 -0.907243 1 C px 30 -0.688547 6 C s + 8 -0.599758 1 C py 16 -0.595357 2 C px + 48 -0.514599 10 C pz 18 -0.303509 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.445338D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.805615 2 C py 7 1.300013 1 C px + 16 1.264435 2 C px 32 -1.142491 6 C py + 6 1.122052 1 C s 45 -1.116029 10 C s + 37 1.108616 8 H s 47 1.107744 10 C py + 35 -1.096715 7 H s 18 -0.798336 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.362237D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.852143 6 C s 16 -2.539206 2 C px + 31 -2.374620 6 C px 15 -2.333401 2 C s + 18 -1.253626 2 C pz 17 1.196707 2 C py + 33 -1.168075 6 C pz 32 1.139355 6 C py + 8 -0.837403 1 C py 46 0.810446 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.485532D-01 + MO Center= -3.8D-01, 9.2D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.631078 10 C px 8 0.580890 1 C py + 42 0.472521 10 C px 4 -0.453132 1 C py + 9 -0.362893 1 C pz 23 0.363756 5 H s + 51 0.359765 12 H s 27 -0.293160 6 C px + 5 0.269934 1 C pz 15 -0.262489 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.925525D-01 + MO Center= -6.3D-02, -1.6D-01, 3.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.914449 1 C px 47 0.621569 10 C py + 32 -0.605897 6 C py 3 -0.580094 1 C px + 48 -0.439633 10 C pz 31 -0.420872 6 C px + 43 -0.411593 10 C py 46 -0.398717 10 C px + 17 0.363342 2 C py 16 0.328779 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.019592D-01 + MO Center= 3.5D-01, -2.6D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.550703 6 C pz 9 0.518554 1 C pz + 33 0.483521 6 C pz 14 -0.467443 2 C pz + 48 0.457783 10 C pz 47 0.373569 10 C py + 28 -0.292722 6 C py 13 -0.289352 2 C py + 32 0.286189 6 C py 5 -0.267301 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.099774D-01 + MO Center= -6.4D-02, 7.4D-02, -8.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.873796 2 C px 47 -0.854210 10 C py + 7 0.734262 1 C px 15 -0.724786 2 C s + 8 0.584016 1 C py 43 0.553155 10 C py + 3 -0.544336 1 C px 48 0.534055 10 C pz + 30 -0.511977 6 C s 18 0.466461 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679605D-01 + MO Center= -3.6D-01, 8.1D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883177 1 C pz 48 -0.881160 10 C pz + 8 0.531347 1 C py 47 -0.520042 10 C py + 5 -0.515176 1 C pz 44 0.517210 10 C pz + 19 0.325121 3 H s 38 -0.325037 9 H s + 21 -0.320098 4 H s 4 -0.311944 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.129182D-01 + MO Center= 7.2D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.832093 6 C pz 29 -0.723768 6 C pz + 32 0.496860 6 C py 18 -0.476488 2 C pz + 28 -0.432785 6 C py 14 0.412002 2 C pz + 17 -0.311777 2 C py 13 0.252006 2 C py + 38 -0.246961 9 H s 19 -0.242587 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.420200D-01 + MO Center= -1.2D-02, -1.0D-01, 1.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.040508 2 C py 47 0.803962 10 C py + 7 0.701397 1 C px 16 0.676034 2 C px + 13 -0.629233 2 C py 8 0.503210 1 C py + 48 -0.464800 10 C pz 18 -0.456766 2 C pz + 23 0.395362 5 H s 51 -0.384988 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.488220D-01 + MO Center= 1.3D+00, -6.9D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.672319 8 H s 31 0.664724 6 C px + 34 -0.608428 7 H s 30 0.514070 6 C s + 27 -0.473994 6 C px 12 -0.449147 2 C px + 7 0.446019 1 C px 46 0.323846 10 C px + 33 0.319247 6 C pz 32 -0.285131 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.006307D-01 + MO Center= -1.0D-01, -1.5D-02, -4.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.774523 2 C px 30 -1.458836 6 C s + 46 -1.138416 10 C px 18 1.027785 2 C pz + 6 0.803795 1 C s 8 0.788594 1 C py + 45 0.788611 10 C s 17 -0.759662 2 C py + 9 -0.730958 1 C pz 24 0.600650 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.300191D-01 + MO Center= -1.3D-01, -2.0D-02, -7.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.209461 10 C pz 9 1.171652 1 C pz + 18 -1.154955 2 C pz 8 0.821863 1 C py + 17 -0.802499 2 C py 47 0.748521 10 C py + 50 -0.584815 11 H s 22 -0.579316 4 H s + 14 0.544309 2 C pz 39 0.516068 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.721312D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.967496 2 C px 30 -0.774846 6 C s + 18 0.503689 2 C pz 46 -0.505525 10 C px + 38 0.493818 9 H s 19 0.490084 3 H s + 21 0.487857 4 H s 49 0.489051 11 H s + 17 -0.467828 2 C py 8 0.460637 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.935423D-01 + MO Center= 1.2D-01, -1.3D-01, 4.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.320373 10 C px 17 -1.055613 2 C py + 8 0.929745 1 C py 24 0.767653 5 H s + 52 -0.770034 12 H s 16 -0.749654 2 C px + 6 -0.708518 1 C s 9 -0.710401 1 C pz + 35 0.705734 7 H s 37 -0.703198 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043921D+00 + MO Center= -7.4D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.680640 3 H s 18 0.676395 2 C pz + 50 -0.646252 11 H s 39 0.636143 9 H s + 22 -0.623199 4 H s 19 -0.576605 3 H s + 38 -0.564526 9 H s 21 0.558949 4 H s + 49 0.558903 11 H s 14 -0.381672 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052546D+00 + MO Center= 9.3D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453866 6 C py 35 1.310755 7 H s + 37 -1.298390 8 H s 31 0.974455 6 C px + 46 -0.772388 10 C px 28 -0.724344 6 C py + 33 -0.624662 6 C pz 8 -0.558880 1 C py + 24 -0.504850 5 H s 52 0.494526 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077446D+00 + MO Center= -9.9D-01, 3.9D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.976728 3 H s 39 -0.979691 9 H s + 50 0.947771 11 H s 22 -0.939180 4 H s + 38 0.602394 9 H s 9 0.592757 1 C pz + 19 -0.592871 3 H s 48 -0.578862 10 C pz + 49 -0.574507 11 H s 21 0.568276 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.085981D+00 + MO Center= -9.3D-02, -7.4D-02, -3.7D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.778155 5 H s 51 -0.757339 12 H s + 24 -0.594359 5 H s 52 0.567537 12 H s + 32 -0.563760 6 C py 17 -0.512540 2 C py + 46 0.434016 10 C px 31 -0.408585 6 C px + 16 -0.391111 2 C px 7 -0.369902 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110125D+00 + MO Center= 3.1D-01, -2.2D-01, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.945942 5 H s 52 0.939831 12 H s + 51 -0.769968 12 H s 23 -0.756235 5 H s + 31 0.660970 6 C px 37 -0.638918 8 H s + 35 -0.612116 7 H s 27 -0.409634 6 C px + 30 0.395633 6 C s 6 -0.325890 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144404D+00 + MO Center= -6.6D-01, 2.8D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.841924 12 H s 8 0.799150 1 C py + 24 0.795321 5 H s 47 0.745208 10 C py + 46 0.626911 10 C px 45 0.553976 10 C s + 6 -0.544293 1 C s 19 -0.484354 3 H s + 49 0.485922 11 H s 21 -0.483410 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.166638D+00 + MO Center= 2.5D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.730136 2 C px 30 -1.649093 6 C s + 31 1.390433 6 C px 18 1.359257 2 C pz + 17 -1.314803 2 C py 35 -0.729417 7 H s + 37 -0.727049 8 H s 15 0.718586 2 C s + 33 0.681131 6 C pz 45 0.680996 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423175D+00 + MO Center= 4.8D-01, -3.1D-01, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.285671 6 C s 26 -1.249120 6 C s + 11 -0.930305 2 C s 15 0.901084 2 C s + 16 -0.787190 2 C px 37 -0.609068 8 H s + 35 -0.601757 7 H s 2 -0.541131 1 C s + 41 -0.542035 10 C s 45 0.517460 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514611D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.097214 2 C py 16 2.175441 2 C px + 32 -2.180752 6 C py 31 -1.475106 6 C px + 45 -1.393524 10 C s 6 1.361713 1 C s + 18 -1.360863 2 C pz 33 0.968529 6 C pz + 7 0.865941 1 C px 35 -0.744053 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742791D+00 + MO Center= 4.4D-01, -2.8D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.735665 6 C s 6 -1.914894 1 C s + 45 -1.876557 10 C s 15 -1.808862 2 C s + 16 -1.672496 2 C px 26 -1.313525 6 C s + 31 -0.949224 6 C px 41 0.947426 10 C s + 2 0.933253 1 C s 18 -0.788825 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912580D+00 + MO Center= 3.5D-02, -9.1D-02, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.931983 2 C s 45 -2.712474 10 C s + 6 -2.667827 1 C s 30 -2.169343 6 C s + 11 -1.620848 2 C s 41 0.966441 10 C s + 2 0.953337 1 C s 7 -0.609263 1 C px + 31 0.572674 6 C px 52 0.500293 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033194D+00 + MO Center= -5.2D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.075887 1 C s 45 -4.027042 10 C s + 17 2.236750 2 C py 16 1.593993 2 C px + 2 -1.498495 1 C s 41 1.482992 10 C s + 18 -0.981471 2 C pz 32 -0.867838 6 C py + 7 0.757651 1 C px 47 0.721127 10 C py + + + center of mass + -------------- + x = 0.16291451 y = -0.23613735 z = 0.08675708 + + moments of inertia (a.u.) + ------------------ + 217.023949408191 -23.290763870941 -24.362327232617 + -23.290763870941 251.262448812583 79.339563936811 + -24.362327232617 79.339563936811 340.981886275960 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161050 -2.101914 -2.101914 4.042778 + 1 0 1 0 0.072732 3.534878 3.534878 -6.997025 + 1 0 0 1 -0.089979 -1.114594 -1.114594 2.139209 + + 2 2 0 0 -19.119118 -70.726589 -70.726589 122.334060 + 2 1 1 0 0.300361 -7.172702 -7.172702 14.645764 + 2 1 0 1 0.200488 -7.390170 -7.390170 14.980829 + 2 0 2 0 -19.415865 -61.094391 -61.094391 102.772917 + 2 0 1 1 -0.802716 24.879803 24.879803 -50.562322 + 2 0 0 2 -20.377393 -32.303503 -32.303503 44.229614 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.243414 -1.571866 0.356783 -0.000419 -0.000021 0.000052 + 2 C 0.324287 -0.312520 0.180983 -0.000441 0.000075 0.000200 + 3 H -2.962345 -1.992863 -1.543268 0.000424 0.000357 0.000212 + 4 H -3.613254 -0.305881 1.265631 0.000034 0.000061 -0.000306 + 5 H -2.150094 -3.333533 1.433226 0.000126 0.000128 -0.000171 + 6 C 2.404940 -1.304294 1.205930 -0.000428 0.000071 0.000212 + 7 H 2.374253 -3.082421 2.233806 0.000554 -0.000930 0.000280 + 8 H 4.227480 -0.373701 1.035375 0.000361 0.000372 -0.000409 + 9 H -0.247726 1.825921 -3.245540 0.000180 -0.000295 0.000086 + 10 C 0.364004 2.149432 -1.288824 -0.000230 0.000318 -0.000187 + 11 H -0.942036 3.525492 -0.449239 0.000244 0.000068 -0.000113 + 12 H 2.257602 2.975451 -1.320017 -0.000406 -0.000203 0.000143 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 9 energy= -156.373209 + string: sum0,sum0_old= 7.2920651535758477E-004 9.5657704429129688E-004 1 T 1.0000000000000000 8 + string: gmax,grms,xrms,xmax= 1.4566518860722702E-002 1.4232264941923571E-003 5.7844348972946038E-003 0.12266591858858020 +@zts 8 0.005784 0.122666 -156.3659875 -156.3728040 -156.3732425 -156.3659875 -156.3716975 100.5 + string: Path Energy # 8 + string: 1 -156.36598746779262 + string: 2 -156.36941594355781 + string: 3 -156.37131707182880 + string: 4 -156.37230256287364 + string: 5 -156.37260038777981 + string: 6 -156.37280402035043 + string: 7 -156.37297858467736 + string: 8 -156.37311705769963 + string: 9 -156.37320927294056 + string: 10 -156.37324254913509 + string: iteration # 9 + string: Fixed Point step + string: = 9.4410325042925585E-005 + string: = 3.0746173192722909E-004 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 100.6 + Time prior to 1st pass: 100.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3694614559 -2.76D+02 4.00D-05 3.65D-06 100.6 + d= 0,ls=0.0,diis 2 -156.3694622064 -7.51D-07 1.13D-05 1.72D-07 100.7 + d= 0,ls=0.0,diis 3 -156.3694622044 1.98D-09 6.89D-06 2.18D-07 100.7 + + + Total DFT energy = -156.369462204400 + One electron energy = -445.821677875608 + Coulomb energy = 194.187802421498 + Exchange-Corr. energy = -24.604838422157 + Nuclear repulsion energy = 119.869251671867 + + Numeric. integr. density = 31.999990344119 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012693D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985374 2 C s 11 0.110219 2 C s + 15 -0.096243 2 C s 30 0.033620 6 C s + 1 -0.026921 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011364D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981849 1 C s 2 0.112307 1 C s + 6 -0.095252 1 C s 40 -0.091090 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011073D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981814 10 C s 41 0.111995 10 C s + 45 -0.093617 10 C s 1 0.089766 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009880D+01 + MO Center= 1.3D+00, -6.9D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985161 6 C s 26 0.106596 6 C s + 30 -0.081678 6 C s 15 0.025663 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.068671D-01 + MO Center= 1.3D-01, -1.1D-01, 5.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332693 2 C s 45 0.247119 10 C s + 6 0.229550 1 C s 30 0.195010 6 C s + 11 0.171212 2 C s 10 -0.162530 2 C s + 26 0.112109 6 C s 40 -0.103460 10 C s + 41 0.102394 10 C s 25 -0.101477 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.911881D-01 + MO Center= -5.7D-01, -8.9D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508459 1 C s 45 -0.409553 10 C s + 1 -0.166174 1 C s 2 0.157050 1 C s + 40 0.133542 10 C s 41 -0.125386 10 C s + 23 0.101010 5 H s 12 -0.100332 2 C px + 13 -0.100672 2 C py 19 0.093818 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786967D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414871 6 C s 45 -0.352353 10 C s + 6 -0.214523 1 C s 26 0.172733 6 C s + 25 -0.164248 6 C s 12 0.152253 2 C px + 40 0.114817 10 C s 41 -0.109899 10 C s + 34 0.097711 7 H s 13 -0.097120 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.182911D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470084 2 C s 30 -0.279283 6 C s + 45 -0.198385 10 C s 6 -0.186466 1 C s + 27 -0.179440 6 C px 3 0.146535 1 C px + 43 -0.143144 10 C py 11 0.137742 2 C s + 10 -0.134240 2 C s 36 -0.125770 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.517968D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225556 6 C py 3 -0.165792 1 C px + 34 -0.158652 7 H s 32 0.142219 6 C py + 13 0.138357 2 C py 12 0.135470 2 C px + 36 0.133862 8 H s 35 -0.127121 7 H s + 42 0.121377 10 C px 43 -0.121654 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.443137D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.193220 6 C px 4 0.187390 1 C py + 42 -0.178774 10 C px 12 -0.177204 2 C px + 23 -0.150300 5 H s 51 -0.149596 12 H s + 30 0.137925 6 C s 43 -0.137213 10 C py + 8 0.133332 1 C py 46 -0.131433 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.360367D-01 + MO Center= -4.2D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.234030 10 C pz 38 -0.169185 9 H s + 48 0.168498 10 C pz 5 0.161569 1 C pz + 39 -0.150230 9 H s 4 0.143973 1 C py + 21 0.128896 4 H s 49 0.128531 11 H s + 43 0.126446 10 C py 9 0.117982 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.877932D-01 + MO Center= -8.5D-01, -6.3D-03, -3.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.277426 1 C pz 9 0.221620 1 C pz + 19 -0.192340 3 H s 44 -0.190374 10 C pz + 20 -0.177584 3 H s 48 -0.152315 10 C pz + 21 0.151342 4 H s 38 0.149125 9 H s + 43 -0.148487 10 C py 49 -0.140906 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.701893D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209980 1 C py 23 -0.196481 5 H s + 27 -0.193456 6 C px 24 -0.183994 5 H s + 8 0.170804 1 C py 3 -0.166314 1 C px + 42 0.146430 10 C px 5 -0.143094 1 C pz + 36 -0.142913 8 H s 37 -0.142125 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.598736D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270421 10 C px 12 -0.231718 2 C px + 46 0.225501 10 C px 51 0.182478 12 H s + 52 0.181190 12 H s 3 0.177850 1 C px + 27 0.158194 6 C px 16 -0.143826 2 C px + 50 -0.144241 11 H s 7 0.136799 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.334111D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.253327 2 C py 43 -0.216781 10 C py + 17 0.175473 2 C py 3 -0.173786 1 C px + 44 0.170077 10 C pz 47 -0.166265 10 C py + 35 0.165418 7 H s 4 -0.158957 1 C py + 28 -0.153933 6 C py 34 0.149522 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407983D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329340 6 C pz 29 0.303193 6 C pz + 18 0.282163 2 C pz 14 0.272908 2 C pz + 32 0.184315 6 C py 28 0.173610 6 C py + 13 0.136637 2 C py 17 0.135805 2 C py + 39 0.133050 9 H s 20 0.127816 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.751652D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551655 6 C pz 18 0.536808 2 C pz + 20 0.339651 3 H s 14 0.326822 2 C pz + 32 -0.319553 6 C py 17 0.297566 2 C py + 39 0.291900 9 H s 29 -0.290144 6 C pz + 22 -0.212631 4 H s 50 -0.200362 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.183403D-01 + MO Center= -2.3D-01, 6.7D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.242304 1 C s 45 1.221204 10 C s + 22 -0.667214 4 H s 39 -0.652579 9 H s + 52 -0.647346 12 H s 24 -0.639261 5 H s + 30 0.639041 6 C s 50 -0.641838 11 H s + 20 -0.630185 3 H s 37 -0.534865 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.556408D-01 + MO Center= -3.9D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.863814 12 H s 46 -0.799124 10 C px + 24 0.779521 5 H s 50 -0.679435 11 H s + 39 -0.654064 9 H s 22 -0.599629 4 H s + 37 0.564612 8 H s 8 0.482129 1 C py + 20 -0.476640 3 H s 30 -0.441042 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.685082D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.029372 7 H s 37 -0.909919 8 H s + 24 0.703542 5 H s 32 0.680201 6 C py + 8 0.609566 1 C py 52 -0.468168 12 H s + 22 -0.411907 4 H s 50 0.402842 11 H s + 6 0.393554 1 C s 46 0.386615 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.834421D-01 + MO Center= -7.1D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.777000 1 C s 45 -1.545643 10 C s + 20 -0.846577 3 H s 22 -0.836876 4 H s + 39 0.791558 9 H s 24 -0.763050 5 H s + 50 0.710398 11 H s 52 0.700861 12 H s + 7 -0.303256 1 C px 47 -0.235512 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.902833D-01 + MO Center= 1.1D-01, -9.4D-02, -2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.126002 6 C s 39 0.884582 9 H s + 37 -0.738082 8 H s 20 0.674199 3 H s + 35 -0.672247 7 H s 50 -0.658824 11 H s + 22 -0.641163 4 H s 45 -0.617426 10 C s + 48 0.586620 10 C pz 8 0.516201 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.998323D-01 + MO Center= 1.9D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.428273 6 C s 35 -0.878138 7 H s + 45 -0.778750 10 C s 37 -0.767886 8 H s + 22 0.737566 4 H s 9 -0.688368 1 C pz + 20 -0.663847 3 H s 50 0.625350 11 H s + 52 0.624898 12 H s 6 -0.526024 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.075707D-01 + MO Center= -8.2D-01, 3.1D-01, -5.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.059166 3 H s 39 -1.030469 9 H s + 50 1.006546 11 H s 22 -0.839263 4 H s + 9 0.831969 1 C pz 48 -0.807715 10 C pz + 47 -0.529435 10 C py 8 0.328471 1 C py + 45 -0.267617 10 C s 52 0.261590 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354482D-01 + MO Center= 2.1D-01, -1.8D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.064300 5 H s 52 -1.013280 12 H s + 35 -0.818408 7 H s 46 0.820462 10 C px + 37 0.691434 8 H s 8 0.678679 1 C py + 22 -0.608974 4 H s 45 0.574906 10 C s + 50 0.570266 11 H s 32 -0.479533 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.552156D-01 + MO Center= -2.5D-01, -3.5D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.869021 2 C s 6 -1.109521 1 C s + 45 -1.080155 10 C s 7 -0.998456 1 C px + 47 0.975519 10 C py 30 -0.735517 6 C s + 16 -0.607239 2 C px 8 -0.533858 1 C py + 48 -0.376887 10 C pz 46 0.367012 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.454036D-01 + MO Center= 2.9D-01, -1.4D-01, 9.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.790034 2 C py 16 1.350903 2 C px + 7 1.277303 1 C px 32 -1.213185 6 C py + 45 -1.210465 10 C s 37 1.151453 8 H s + 47 1.139461 10 C py 6 1.124131 1 C s + 35 -1.096667 7 H s 18 -0.770812 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332803D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922809 6 C s 16 -2.593641 2 C px + 31 -2.435477 6 C px 15 -2.327647 2 C s + 17 1.274090 2 C py 32 1.169826 6 C py + 18 -1.152193 2 C pz 33 -0.984437 6 C pz + 8 -0.853622 1 C py 46 0.816641 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503089D-01 + MO Center= -4.0D-01, 9.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.586837 10 C px 8 0.569723 1 C py + 42 0.460081 10 C px 4 -0.452381 1 C py + 9 -0.370161 1 C pz 23 0.365732 5 H s + 51 0.355183 12 H s 47 -0.346815 10 C py + 15 -0.307234 2 C s 27 -0.302475 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898049D-01 + MO Center= -3.6D-01, -5.6D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.069654 1 C px 3 -0.702456 1 C px + 16 0.632042 2 C px 32 -0.563177 6 C py + 46 -0.447511 10 C px 31 -0.410494 6 C px + 6 0.358008 1 C s 48 -0.352268 10 C pz + 27 0.319446 6 C px 15 -0.294956 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.049151D-01 + MO Center= 4.0D-01, -5.0D-02, 4.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.822262 10 C py 29 -0.604842 6 C pz + 9 0.571511 1 C pz 33 0.552102 6 C pz + 43 -0.446868 10 C py 14 -0.387071 2 C pz + 17 0.382310 2 C py 16 -0.322110 2 C px + 49 -0.282860 11 H s 5 -0.274136 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.175976D-01 + MO Center= 1.7D-01, 2.2D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.707937 2 C px 47 -0.701583 10 C py + 48 0.651916 10 C pz 8 0.610437 1 C py + 15 -0.578058 2 C s 43 0.504696 10 C py + 7 0.494256 1 C px 44 -0.480838 10 C pz + 30 -0.436229 6 C s 18 0.414881 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675712D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925487 10 C pz 9 -0.744990 1 C pz + 47 0.604736 10 C py 44 -0.583123 10 C pz + 8 -0.578779 1 C py 5 0.459138 1 C pz + 19 -0.342859 3 H s 38 0.341502 9 H s + 4 0.319565 1 C py 21 0.310064 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.155037D-01 + MO Center= 6.0D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.694246 6 C pz 29 -0.613513 6 C pz + 17 -0.566956 2 C py 32 0.536653 6 C py + 16 0.519352 2 C px 30 -0.493972 6 C s + 28 -0.476786 6 C py 48 -0.454074 10 C pz + 14 0.323919 2 C pz 9 -0.321546 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.428010D-01 + MO Center= 3.8D-01, -7.1D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.814426 2 C px 17 0.763073 2 C py + 13 -0.644426 2 C py 47 0.635849 10 C py + 30 -0.542579 6 C s 8 0.515960 1 C py + 34 0.475058 7 H s 48 -0.458598 10 C pz + 9 -0.391133 1 C pz 51 -0.376376 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522942D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.648746 1 C px 36 -0.645294 8 H s + 12 -0.586272 2 C px 31 0.494451 6 C px + 17 0.470277 2 C py 30 0.462860 6 C s + 16 0.458776 2 C px 34 -0.436687 7 H s + 27 -0.411817 6 C px 46 0.345490 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.821362D-01 + MO Center= -9.7D-02, -3.1D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.546081 2 C pz 9 -1.016931 1 C pz + 16 1.020300 2 C px 30 -0.957556 6 C s + 45 0.742013 10 C s 46 -0.707705 10 C px + 14 -0.629368 2 C pz 6 0.577167 1 C s + 17 -0.534708 2 C py 7 -0.484492 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.331139D-01 + MO Center= -1.8D-01, -2.6D-02, -8.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.196159 1 C py 16 1.182154 2 C px + 17 -1.097301 2 C py 48 0.994658 10 C pz + 30 -0.884190 6 C s 46 -0.829711 10 C px + 9 0.724848 1 C pz 22 -0.711393 4 H s + 47 0.714074 10 C py 50 -0.705242 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.761657D-01 + MO Center= -6.5D-01, 2.4D-02, -3.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915488 2 C px 30 -0.809500 6 C s + 18 0.685672 2 C pz 20 -0.549733 3 H s + 9 -0.537985 1 C pz 19 0.533571 3 H s + 8 0.520222 1 C py 17 -0.495615 2 C py + 38 0.484351 9 H s 21 0.475240 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.935946D-01 + MO Center= 1.9D-01, 8.4D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.425980 10 C px 17 -1.019485 2 C py + 16 -0.925124 2 C px 52 -0.895881 12 H s + 6 -0.781030 1 C s 9 -0.771426 1 C pz + 8 0.767344 1 C py 24 0.706655 5 H s + 37 -0.696271 8 H s 42 -0.682706 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042227D+00 + MO Center= -6.1D-01, -3.4D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.828352 3 H s 18 0.697883 2 C pz + 19 -0.635405 3 H s 50 -0.532142 11 H s + 39 0.528605 9 H s 37 -0.519355 8 H s + 21 0.515989 4 H s 22 -0.484758 4 H s + 49 0.486641 11 H s 31 0.476874 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056080D+00 + MO Center= 6.5D-01, -4.6D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386363 6 C py 35 1.231953 7 H s + 37 -1.228384 8 H s 31 0.886033 6 C px + 46 -0.789864 10 C px 22 0.761157 4 H s + 28 -0.684428 6 C py 8 -0.595489 1 C py + 52 0.552251 12 H s 33 -0.544964 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.083901D+00 + MO Center= -5.0D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.129633 9 H s 20 -0.912333 3 H s + 50 -0.750570 11 H s 38 -0.740780 9 H s + 22 0.686670 4 H s 19 0.546482 3 H s + 48 0.490735 10 C pz 9 -0.456929 1 C pz + 49 0.437237 11 H s 44 -0.424598 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088170D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.817939 5 H s 24 -0.617596 5 H s + 32 -0.599705 6 C py 51 -0.576432 12 H s + 46 0.509961 10 C px 31 -0.496351 6 C px + 49 0.479277 11 H s 21 -0.468501 4 H s + 22 0.451189 4 H s 50 -0.424164 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115804D+00 + MO Center= 1.3D-01, -1.9D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.020775 5 H s 51 -0.754322 12 H s + 52 0.753445 12 H s 23 -0.715483 5 H s + 35 -0.619615 7 H s 30 0.545083 6 C s + 37 -0.528057 8 H s 6 -0.500325 1 C s + 31 0.500132 6 C px 16 -0.372319 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147269D+00 + MO Center= -1.5D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.023449 10 C py 52 -0.960565 12 H s + 17 0.682511 2 C py 6 -0.609746 1 C s + 24 0.604578 5 H s 46 0.593741 10 C px + 50 -0.595876 11 H s 16 -0.578019 2 C px + 31 -0.539915 6 C px 8 0.531054 1 C py + + Vector 47 Occ=0.000000D+00 E= 1.164334D+00 + MO Center= 1.0D-02, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.624017 2 C px 30 -1.590652 6 C s + 31 1.382404 6 C px 17 -1.293061 2 C py + 18 1.145418 2 C pz 45 0.855155 10 C s + 8 0.772661 1 C py 35 -0.725502 7 H s + 15 0.640766 2 C s 12 -0.637299 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.428957D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.332409 6 C s 26 -1.261879 6 C s + 11 -0.926776 2 C s 15 0.882655 2 C s + 16 -0.846404 2 C px 37 -0.628052 8 H s + 35 -0.600490 7 H s 2 -0.548965 1 C s + 45 0.545142 10 C s 41 -0.529113 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516541D+00 + MO Center= 6.6D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.090774 2 C py 32 -2.266390 6 C py + 16 2.241073 2 C px 45 -1.598507 10 C s + 31 -1.440806 6 C px 18 -1.343699 2 C pz + 6 1.306692 1 C s 33 1.039333 6 C pz + 7 0.824922 1 C px 35 -0.821758 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752736D+00 + MO Center= 4.3D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.631054 6 C s 6 -2.187472 1 C s + 16 -1.828331 2 C px 45 -1.767608 10 C s + 15 -1.649451 2 C s 26 -1.284621 6 C s + 2 0.982960 1 C s 41 0.971125 10 C s + 31 -0.832629 6 C px 32 0.730697 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904168D+00 + MO Center= 1.4D-01, -5.9D-03, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.095318 2 C s 45 -2.931942 10 C s + 30 -2.377681 6 C s 6 -2.265684 1 C s + 11 -1.650777 2 C s 41 1.037588 10 C s + 2 0.789870 1 C s 31 0.641752 6 C px + 47 0.559223 10 C py 7 -0.548946 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.043954D+00 + MO Center= -5.8D-01, 8.4D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.257304 1 C s 45 -3.850306 10 C s + 17 2.183007 2 C py 16 1.649590 2 C px + 2 -1.554411 1 C s 41 1.440491 10 C s + 18 -0.875000 2 C pz 7 0.795391 1 C px + 32 -0.796263 6 C py 47 0.760115 10 C py + + + center of mass + -------------- + x = 0.16233897 y = -0.23523897 z = 0.10873203 + + moments of inertia (a.u.) + ------------------ + 209.332853617117 -23.033575765808 -22.033501783564 + -23.033575765808 248.394566095054 74.753763376633 + -22.033501783564 74.753763376633 340.355337436863 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159563 -2.119292 -2.119292 4.079022 + 1 0 1 0 0.046013 3.575816 3.575816 -7.105620 + 1 0 0 1 -0.113146 -1.410669 -1.410669 2.708191 + + 2 2 0 0 -19.121662 -71.351125 -71.351125 123.580588 + 2 1 1 0 0.364067 -7.117054 -7.117054 14.598175 + 2 1 0 1 0.060754 -6.698321 -6.698321 13.457395 + 2 0 2 0 -19.440502 -60.138329 -60.138329 100.836156 + 2 0 1 1 -0.575211 23.491490 23.491490 -47.558191 + 2 0 0 2 -20.490728 -30.795447 -30.795447 41.100165 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260248 -1.549239 0.361675 0.000016 0.000858 -0.002038 + 2 C 0.303975 -0.282163 0.272481 -0.000785 0.001277 -0.001087 + 3 H -2.890988 -2.080731 -1.549557 -0.001967 -0.001017 -0.000915 + 4 H -3.693020 -0.264220 1.131087 0.000072 0.000033 -0.001268 + 5 H -2.191263 -3.255921 1.516647 0.001411 0.001778 -0.001317 + 6 C 2.419069 -1.313971 1.149730 -0.000451 0.000370 -0.005451 + 7 H 2.404414 -3.085674 2.163096 -0.002136 0.004197 -0.000690 + 8 H 4.217019 -0.357672 0.904451 -0.001129 0.001572 -0.002316 + 9 H 0.023587 1.473335 -3.150211 0.005287 -0.014521 0.006527 + 10 C 0.375464 2.132971 -1.218391 -0.000828 0.001452 0.002084 + 11 H -1.046899 3.490150 -0.546282 0.001284 0.002653 0.006651 + 12 H 2.226610 3.049533 -1.154006 -0.000773 0.001350 -0.000179 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 2 energy= -156.369462 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 101.0 + Time prior to 1st pass: 101.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3713885620 -2.76D+02 8.81D-05 1.78D-05 101.0 + d= 0,ls=0.0,diis 2 -156.3713915624 -3.00D-06 2.92D-05 1.27D-06 101.1 + d= 0,ls=0.0,diis 3 -156.3713916042 -4.18D-08 1.52D-05 1.02D-06 101.1 + d= 0,ls=0.0,diis 4 -156.3713917317 -1.27D-07 2.32D-06 8.43D-09 101.1 + + + Total DFT energy = -156.371391731651 + One electron energy = -445.430991675498 + Coulomb energy = 193.988584521097 + Exchange-Corr. energy = -24.600805899715 + Nuclear repulsion energy = 119.671821322464 + + Numeric. integr. density = 31.999992931390 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012804D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985448 2 C s 11 0.110130 2 C s + 15 -0.095775 2 C s 30 0.033346 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011334D+01 + MO Center= -1.2D+00, -7.9D-01, 1.8D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979659 1 C s 40 -0.112882 10 C s + 2 0.112101 1 C s 6 -0.095167 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011102D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.979540 10 C s 1 0.111625 1 C s + 41 0.111615 10 C s 45 -0.092974 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009984D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985130 6 C s 26 0.106531 6 C s + 30 -0.081348 6 C s 15 0.025440 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.054738D-01 + MO Center= 1.2D-01, -1.2D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333188 2 C s 45 0.243840 10 C s + 6 0.234066 1 C s 30 0.195889 6 C s + 11 0.171431 2 C s 10 -0.162358 2 C s + 26 0.112523 6 C s 25 -0.101858 6 C s + 40 -0.102276 10 C s 41 0.101498 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.908492D-01 + MO Center= -5.5D-01, -5.1D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.501244 1 C s 45 -0.417505 10 C s + 1 -0.164078 1 C s 2 0.155157 1 C s + 40 0.136343 10 C s 41 -0.128224 10 C s + 13 -0.100704 2 C py 23 0.099601 5 H s + 12 -0.098114 2 C px 19 0.092895 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787955D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415107 6 C s 45 -0.347696 10 C s + 6 -0.224639 1 C s 26 0.172485 6 C s + 25 -0.163860 6 C s 12 0.153158 2 C px + 40 0.113285 10 C s 41 -0.108454 10 C s + 34 0.096724 7 H s 13 -0.093783 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.194888D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467587 2 C s 30 -0.281365 6 C s + 45 -0.192446 10 C s 6 -0.187137 1 C s + 27 -0.179146 6 C px 3 0.144146 1 C px + 43 -0.141667 10 C py 11 0.138207 2 C s + 10 -0.134358 2 C s 34 -0.125212 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.518038D-01 + MO Center= 4.5D-01, -3.0D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.227338 6 C py 3 -0.170976 1 C px + 34 -0.157699 7 H s 13 0.145288 2 C py + 32 0.144689 6 C py 12 0.136611 2 C px + 36 0.133184 8 H s 42 0.127315 10 C px + 35 -0.126129 7 H s 27 0.118024 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.442325D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.197009 6 C px 4 0.194361 1 C py + 42 -0.177250 10 C px 12 -0.176041 2 C px + 23 -0.153474 5 H s 51 -0.146954 12 H s + 8 0.138922 1 C py 30 0.131579 6 C s + 43 -0.131928 10 C py 46 -0.130473 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.333333D-01 + MO Center= -4.8D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.223097 10 C pz 5 0.184545 1 C pz + 48 0.162710 10 C pz 38 -0.160341 9 H s + 39 -0.144496 9 H s 4 0.135828 1 C py + 9 0.134985 1 C pz 43 0.133956 10 C py + 49 0.129533 11 H s 21 0.128310 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.861017D-01 + MO Center= -7.9D-01, 8.7D-02, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.264822 1 C pz 9 0.211763 1 C pz + 44 -0.205751 10 C pz 19 -0.184305 3 H s + 20 -0.169265 3 H s 48 -0.163997 10 C pz + 38 0.160097 9 H s 43 -0.153722 10 C py + 21 0.150745 4 H s 49 -0.142851 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.696458D-01 + MO Center= -2.6D-01, -4.8D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210679 1 C py 23 -0.195488 5 H s + 24 -0.183979 5 H s 27 -0.178766 6 C px + 8 0.170286 1 C py 42 0.169384 10 C px + 3 -0.149598 1 C px 5 -0.144881 1 C pz + 36 -0.139888 8 H s 37 -0.137102 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.626353D-01 + MO Center= 1.9D-01, 4.5D-01, -2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.256330 10 C px 12 -0.230860 2 C px + 46 0.214310 10 C px 3 0.178913 1 C px + 27 0.167867 6 C px 51 0.168155 12 H s + 52 0.163767 12 H s 16 -0.144023 2 C px + 50 -0.144626 11 H s 7 0.137385 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.339992D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.242708 2 C py 43 -0.215122 10 C py + 3 -0.185761 1 C px 17 0.167211 2 C py + 47 -0.165937 10 C py 4 -0.159518 1 C py + 35 0.160167 7 H s 44 0.156543 10 C pz + 28 -0.151213 6 C py 37 -0.147473 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.410752D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331693 6 C pz 29 0.305378 6 C pz + 18 0.277900 2 C pz 14 0.268611 2 C pz + 32 0.179935 6 C py 28 0.168929 6 C py + 13 0.144936 2 C py 17 0.142281 2 C py + 39 0.132105 9 H s 20 0.128409 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.652207D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.555245 6 C pz 18 0.528182 2 C pz + 14 0.324280 2 C pz 20 0.325085 3 H s + 32 -0.310945 6 C py 17 0.303973 2 C py + 39 0.300188 9 H s 29 -0.293099 6 C pz + 22 -0.216675 4 H s 50 -0.202060 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.192829D-01 + MO Center= -2.2D-01, 5.4D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253798 1 C s 45 1.219894 10 C s + 52 -0.669474 12 H s 22 -0.664938 4 H s + 24 -0.656544 5 H s 30 0.644615 6 C s + 50 -0.639177 11 H s 20 -0.628653 3 H s + 39 -0.628936 9 H s 37 -0.542718 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.573154D-01 + MO Center= -8.8D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.863163 12 H s 46 -0.801091 10 C px + 24 0.753062 5 H s 50 -0.689925 11 H s + 22 -0.652998 4 H s 39 -0.637638 9 H s + 37 0.569387 8 H s 20 -0.514917 3 H s + 8 0.487837 1 C py 7 -0.437325 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.680601D-01 + MO Center= 5.0D-01, -5.5D-01, 4.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.041979 7 H s 37 -0.885907 8 H s + 32 0.679638 6 C py 24 0.659800 5 H s + 8 0.580805 1 C py 6 0.466470 1 C s + 45 -0.455791 10 C s 52 -0.432217 12 H s + 22 -0.425832 4 H s 50 0.419347 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.837708D-01 + MO Center= -6.6D-01, 6.6D-02, -3.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.742980 1 C s 45 -1.565293 10 C s + 24 -0.838855 5 H s 20 -0.834263 3 H s + 39 0.798834 9 H s 22 -0.751645 4 H s + 50 0.719072 11 H s 52 0.712254 12 H s + 7 -0.285620 1 C px 37 0.257256 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.901295D-01 + MO Center= 3.4D-01, -1.9D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.279599 6 C s 39 0.839335 9 H s + 37 -0.823598 8 H s 35 -0.764510 7 H s + 45 -0.742230 10 C s 20 0.606712 3 H s + 22 -0.582507 4 H s 52 0.540727 12 H s + 50 -0.531153 11 H s 48 0.514095 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.004066D-01 + MO Center= -1.2D-01, -2.6D-01, 2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.284015 6 C s 22 0.831960 4 H s + 20 -0.811530 3 H s 35 -0.802510 7 H s + 9 -0.798045 1 C pz 37 -0.660704 8 H s + 45 -0.644266 10 C s 50 0.629952 11 H s + 48 -0.516170 10 C pz 52 0.517192 12 H s + + Vector 24 Occ=0.000000D+00 E= 2.064826D-01 + MO Center= -7.4D-01, 4.3D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.060070 9 H s 50 1.063667 11 H s + 20 0.972076 3 H s 48 -0.830581 10 C pz + 22 -0.818556 4 H s 9 0.755992 1 C pz + 47 -0.571768 10 C py 8 0.344397 1 C py + 52 0.262322 12 H s 45 -0.249794 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.353392D-01 + MO Center= 2.3D-01, -1.1D-01, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.044892 12 H s 24 1.034171 5 H s + 46 0.838642 10 C px 35 -0.771865 7 H s + 37 0.720278 8 H s 8 0.671991 1 C py + 22 -0.614506 4 H s 50 0.559588 11 H s + 45 0.511859 10 C s 32 -0.475840 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.534153D-01 + MO Center= -2.5D-01, -2.6D-02, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.868910 2 C s 6 -1.128769 1 C s + 45 -1.059511 10 C s 7 -0.991112 1 C px + 47 0.949016 10 C py 30 -0.727407 6 C s + 16 -0.605515 2 C px 8 -0.534012 1 C py + 48 -0.420256 10 C pz 18 -0.361277 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.459344D-01 + MO Center= 2.8D-01, -1.5D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.798511 2 C py 16 1.320299 2 C px + 7 1.289009 1 C px 32 -1.189782 6 C py + 45 -1.171218 10 C s 37 1.141490 8 H s + 47 1.134703 10 C py 6 1.121513 1 C s + 35 -1.089122 7 H s 18 -0.785402 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.335308D-01 + MO Center= 1.1D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.905785 6 C s 16 -2.601284 2 C px + 31 -2.423620 6 C px 15 -2.322939 2 C s + 17 1.244268 2 C py 32 1.184324 6 C py + 18 -1.167138 2 C pz 33 -1.009228 6 C pz + 8 -0.857295 1 C py 46 0.816559 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.500522D-01 + MO Center= -3.9D-01, 8.4D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.589157 10 C px 8 0.561486 1 C py + 42 0.457331 10 C px 4 -0.445950 1 C py + 9 -0.373800 1 C pz 23 0.368940 5 H s + 51 0.354326 12 H s 47 -0.320142 10 C py + 27 -0.310987 6 C px 15 -0.288063 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.902054D-01 + MO Center= -3.2D-01, -5.1D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.057490 1 C px 3 -0.690623 1 C px + 32 -0.588730 6 C py 16 0.584385 2 C px + 46 -0.452989 10 C px 31 -0.408605 6 C px + 48 -0.363388 10 C pz 6 0.337637 1 C s + 47 0.309426 10 C py 27 0.302441 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.023514D-01 + MO Center= 3.8D-01, -5.5D-02, 3.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.794618 10 C py 29 -0.594910 6 C pz + 9 0.568562 1 C pz 33 0.530079 6 C pz + 43 -0.441165 10 C py 14 -0.392264 2 C pz + 17 0.360788 2 C py 16 -0.357771 2 C px + 49 -0.282240 11 H s 5 -0.266891 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.157052D-01 + MO Center= 1.6D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.714740 10 C py 16 0.708281 2 C px + 48 0.667962 10 C pz 15 -0.613299 2 C s + 8 0.607995 1 C py 7 0.504625 1 C px + 43 0.502925 10 C py 44 -0.474107 10 C pz + 30 -0.434893 6 C s 18 0.425786 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678133D-01 + MO Center= -3.5D-01, 1.3D-01, -8.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.909503 10 C pz 9 -0.798809 1 C pz + 8 -0.572952 1 C py 44 -0.564947 10 C pz + 47 0.553874 10 C py 5 0.480775 1 C pz + 19 -0.346317 3 H s 38 0.341946 9 H s + 4 0.331503 1 C py 21 0.307642 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.135482D-01 + MO Center= 6.5D-01, -2.9D-01, 3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.756153 6 C pz 29 -0.667498 6 C pz + 32 0.513214 6 C py 17 -0.484972 2 C py + 28 -0.455931 6 C py 16 0.424943 2 C px + 48 -0.396177 10 C pz 30 -0.371868 6 C s + 14 0.335941 2 C pz 9 -0.286769 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.426137D-01 + MO Center= 3.0D-01, -1.5D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882500 2 C py 16 0.710499 2 C px + 47 0.698352 10 C py 13 -0.644809 2 C py + 48 -0.512157 10 C pz 8 0.504909 1 C py + 34 0.482320 7 H s 7 0.471126 1 C px + 30 -0.384492 6 C s 51 -0.359256 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.514637D-01 + MO Center= 9.6D-01, -5.3D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650464 8 H s 7 0.645032 1 C px + 12 -0.559374 2 C px 31 0.540840 6 C px + 30 0.504766 6 C s 34 -0.464391 7 H s + 27 -0.435514 6 C px 17 0.431525 2 C py + 16 0.389058 2 C px 46 0.367499 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.872326D-01 + MO Center= -7.5D-02, -1.7D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.529915 2 C pz 16 1.207093 2 C px + 30 -1.073654 6 C s 9 -1.053511 1 C pz + 46 -0.762000 10 C px 45 0.740638 10 C s + 6 0.644546 1 C s 14 -0.594993 2 C pz + 48 -0.496654 10 C pz 20 -0.475128 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.346772D-01 + MO Center= -1.7D-01, -1.6D-02, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.197153 2 C px 8 1.180558 1 C py + 17 -1.061249 2 C py 48 0.965801 10 C pz + 30 -0.881223 6 C s 46 -0.867188 10 C px + 9 0.734084 1 C pz 22 -0.714785 4 H s + 50 -0.709921 11 H s 47 0.703922 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.749666D-01 + MO Center= -6.1D-01, 8.2D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.942744 2 C px 30 -0.799611 6 C s + 18 0.632300 2 C pz 19 0.519691 3 H s + 8 0.499628 1 C py 38 0.494498 9 H s + 17 -0.483214 2 C py 20 -0.481278 3 H s + 21 0.479658 4 H s 49 0.461837 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.944914D-01 + MO Center= 1.7D-01, 1.6D-03, -4.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.383397 10 C px 17 -1.031282 2 C py + 16 -0.876723 2 C px 52 -0.859186 12 H s + 8 0.813663 1 C py 9 -0.774300 1 C pz + 6 -0.759784 1 C s 24 0.737595 5 H s + 37 -0.700301 8 H s 35 0.682060 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042376D+00 + MO Center= -6.0D-01, 3.0D-02, -3.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.798811 3 H s 18 0.697028 2 C pz + 19 -0.619326 3 H s 39 0.570682 9 H s + 50 -0.561588 11 H s 21 0.508274 4 H s + 38 -0.506766 9 H s 49 0.497407 11 H s + 22 -0.479537 4 H s 37 -0.481489 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.054953D+00 + MO Center= 6.9D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.398626 6 C py 35 1.248718 7 H s + 37 -1.219875 8 H s 31 0.861625 6 C px + 46 -0.783029 10 C px 22 0.736138 4 H s + 28 -0.693538 6 C py 8 -0.586803 1 C py + 52 0.552535 12 H s 33 -0.547989 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.081307D+00 + MO Center= -6.7D-01, 3.4D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.105675 9 H s 20 -0.963729 3 H s + 50 -0.823555 11 H s 22 0.759046 4 H s + 38 -0.714114 9 H s 19 0.573715 3 H s + 9 -0.524210 1 C pz 48 0.515189 10 C pz + 49 0.488283 11 H s 44 -0.434560 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088930D+00 + MO Center= -3.3D-01, -2.8D-01, 1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.843074 5 H s 24 -0.645817 5 H s + 51 -0.621178 12 H s 32 -0.614645 6 C py + 31 -0.503413 6 C px 46 0.504565 10 C px + 17 -0.456229 2 C py 49 0.421606 11 H s + 16 -0.415487 2 C px 7 -0.399846 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.114495D+00 + MO Center= 3.1D-01, -8.9D-02, 9.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.951519 5 H s 52 0.853995 12 H s + 51 -0.797968 12 H s 23 -0.682068 5 H s + 35 -0.626782 7 H s 37 -0.598774 8 H s + 31 0.584499 6 C px 30 0.480306 6 C s + 6 -0.454690 1 C s 27 -0.388710 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148354D+00 + MO Center= -4.4D-01, 4.4D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.929298 10 C py 52 -0.918713 12 H s + 24 0.693540 5 H s 8 0.677723 1 C py + 46 0.605624 10 C px 6 -0.580183 1 C s + 50 -0.575969 11 H s 49 0.517318 11 H s + 38 0.513270 9 H s 45 0.474498 10 C s + + Vector 47 Occ=0.000000D+00 E= 1.165525D+00 + MO Center= 1.3D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.705018 2 C px 30 -1.641506 6 C s + 31 1.416589 6 C px 17 -1.368955 2 C py + 18 1.229361 2 C pz 45 0.779835 10 C s + 35 -0.737340 7 H s 8 0.684188 1 C py + 37 -0.680922 8 H s 15 0.675730 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427178D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.314533 6 C s 26 -1.256655 6 C s + 11 -0.927131 2 C s 15 0.891728 2 C s + 16 -0.831164 2 C px 37 -0.625246 8 H s + 35 -0.597116 7 H s 45 0.548307 10 C s + 2 -0.544684 1 C s 41 -0.538174 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514554D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.089660 2 C py 32 -2.256391 6 C py + 16 2.231267 2 C px 45 -1.554350 10 C s + 31 -1.413525 6 C px 18 -1.338624 2 C pz + 6 1.310343 1 C s 33 1.022017 6 C pz + 7 0.833157 1 C px 35 -0.810021 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749320D+00 + MO Center= 4.5D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.676810 6 C s 6 -2.114192 1 C s + 16 -1.823577 2 C px 45 -1.784465 10 C s + 15 -1.715869 2 C s 26 -1.295159 6 C s + 41 0.969393 10 C s 2 0.956588 1 C s + 31 -0.852360 6 C px 32 0.699368 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907294D+00 + MO Center= 9.7D-02, -3.1D-02, 3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.033483 2 C s 45 -2.871073 10 C s + 6 -2.414215 1 C s 30 -2.285414 6 C s + 11 -1.642297 2 C s 41 1.015143 10 C s + 2 0.845561 1 C s 31 0.607627 6 C px + 7 -0.571911 1 C px 47 0.518111 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040073D+00 + MO Center= -5.7D-01, 1.1D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.199901 1 C s 45 -3.896118 10 C s + 17 2.177465 2 C py 16 1.631412 2 C px + 2 -1.542506 1 C s 41 1.450697 10 C s + 18 -0.905498 2 C pz 32 -0.824432 6 C py + 7 0.776903 1 C px 47 0.736755 10 C py + + + center of mass + -------------- + x = 0.16299730 y = -0.23392176 z = 0.10691619 + + moments of inertia (a.u.) + ------------------ + 211.091690471881 -22.679038962629 -22.405254674528 + -22.679038962629 249.528532139778 76.129073018727 + -22.405254674528 76.129073018727 340.815029683424 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157608 -2.124842 -2.124842 4.092076 + 1 0 1 0 0.046711 3.538578 3.538578 -7.030445 + 1 0 0 1 -0.122812 -1.369256 -1.369256 2.615700 + + 2 2 0 0 -19.097120 -71.345158 -71.345158 123.593197 + 2 1 1 0 0.313695 -6.990208 -6.990208 14.294110 + 2 1 0 1 0.085314 -6.807776 -6.807776 13.700866 + 2 0 2 0 -19.399713 -60.349173 -60.349173 101.298632 + 2 0 1 1 -0.665425 23.924302 23.924302 -48.514030 + 2 0 0 2 -20.482327 -31.160575 -31.160575 41.838822 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.257176 -1.549260 0.367741 0.000403 0.000941 -0.001026 + 2 C 0.306832 -0.285054 0.265848 -0.000755 0.000851 0.000351 + 3 H -2.873280 -2.069512 -1.548600 -0.000712 -0.000232 -0.000419 + 4 H -3.693918 -0.264242 1.131893 -0.000419 -0.000086 -0.001184 + 5 H -2.202429 -3.260969 1.518554 0.000706 0.001175 -0.001019 + 6 C 2.418969 -1.313133 1.164962 -0.000597 0.000486 -0.002740 + 7 H 2.425613 -3.104401 2.151699 -0.000484 0.002144 -0.000957 + 8 H 4.221589 -0.368364 0.911612 -0.001078 0.000851 -0.002103 + 9 H 0.004384 1.570501 -3.193631 0.003004 -0.008600 0.004159 + 10 C 0.373625 2.134722 -1.234498 -0.000252 0.000110 0.002335 + 11 H -1.062946 3.484616 -0.589777 0.001123 0.001504 0.002759 + 12 H 2.219562 3.058278 -1.150365 -0.000938 0.000854 -0.000154 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 3 energy= -156.371392 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 101.4 + Time prior to 1st pass: 101.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3723417429 -2.76D+02 1.21D-04 3.99D-05 101.4 + d= 0,ls=0.0,diis 2 -156.3723478298 -6.09D-06 5.81D-05 4.42D-06 101.5 + d= 0,ls=0.0,diis 3 -156.3723480928 -2.63D-07 2.89D-05 2.44D-06 101.5 + d= 0,ls=0.0,diis 4 -156.3723484089 -3.16D-07 4.42D-06 5.65D-08 101.6 + + + Total DFT energy = -156.372348408919 + One electron energy = -444.949467095815 + Coulomb energy = 193.743653640336 + Exchange-Corr. energy = -24.594838564284 + Nuclear repulsion energy = 119.428303610844 + + Numeric. integr. density = 31.999998547134 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012938D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985512 2 C s 11 0.110027 2 C s + 15 -0.095176 2 C s 30 0.033022 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011299D+01 + MO Center= -1.1D+00, -7.3D-01, 1.6D-01, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.963285 1 C s 40 -0.211765 10 C s + 2 0.110457 1 C s 6 -0.094330 1 C s + 45 0.028268 10 C s 41 -0.026429 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011176D+01 + MO Center= 1.3D-01, 1.0D+00, -6.2D-01, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.963012 10 C s 1 0.210583 1 C s + 41 0.109399 10 C s 45 -0.090181 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010102D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985100 6 C s 26 0.106456 6 C s + 30 -0.080969 6 C s 15 0.025165 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.039481D-01 + MO Center= 1.1D-01, -1.3D-01, 6.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333736 2 C s 45 0.240273 10 C s + 6 0.238891 1 C s 30 0.196917 6 C s + 11 0.171518 2 C s 10 -0.162132 2 C s + 26 0.112832 6 C s 25 -0.102150 6 C s + 40 -0.100854 10 C s 41 0.100320 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.904736D-01 + MO Center= -5.3D-01, -3.8D-03, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.492457 1 C s 45 -0.427240 10 C s + 1 -0.161383 1 C s 2 0.152659 1 C s + 40 0.139771 10 C s 41 -0.131687 10 C s + 13 -0.100991 2 C py 23 0.097831 5 H s + 12 -0.095218 2 C px 19 0.091639 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787938D-01 + MO Center= 4.7D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415506 6 C s 45 -0.340069 10 C s + 6 -0.236958 1 C s 26 0.172439 6 C s + 25 -0.163643 6 C s 12 0.154171 2 C px + 40 0.110889 10 C s 41 -0.106259 10 C s + 34 0.095746 7 H s 36 0.093444 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.206442D-01 + MO Center= 4.5D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464705 2 C s 30 -0.282637 6 C s + 6 -0.188484 1 C s 45 -0.186346 10 C s + 27 -0.178994 6 C px 3 0.141950 1 C px + 43 -0.140152 10 C py 11 0.138501 2 C s + 10 -0.134370 2 C s 34 -0.127521 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514258D-01 + MO Center= 4.5D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.224630 6 C py 3 -0.174608 1 C px + 34 -0.153481 7 H s 13 0.151707 2 C py + 32 0.144276 6 C py 12 0.133943 2 C px + 36 0.133981 8 H s 42 0.129295 10 C px + 35 -0.123095 7 H s 27 0.122229 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.442212D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197089 1 C py 27 0.196416 6 C px + 12 -0.178037 2 C px 42 -0.176646 10 C px + 23 -0.155420 5 H s 51 -0.144523 12 H s + 8 0.141246 1 C py 46 -0.129920 10 C px + 43 -0.127321 10 C py 30 0.125274 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.309924D-01 + MO Center= -5.4D-01, 2.0D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.212608 10 C pz 5 0.201365 1 C pz + 48 0.156639 10 C pz 38 -0.149839 9 H s + 9 0.147507 1 C pz 19 -0.137665 3 H s + 39 -0.136965 9 H s 4 0.133481 1 C py + 14 0.131870 2 C pz 43 0.132241 10 C py + + Vector 12 Occ=2.000000D+00 E=-3.846550D-01 + MO Center= -7.3D-01, 1.8D-01, -4.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.250764 1 C pz 44 -0.221790 10 C pz + 9 0.200609 1 C pz 48 -0.176449 10 C pz + 19 -0.174786 3 H s 38 0.170430 9 H s + 20 -0.159208 3 H s 43 -0.156316 10 C py + 39 0.153435 9 H s 21 0.150813 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.691682D-01 + MO Center= -9.8D-02, -2.5D-01, 1.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.218207 10 C px 4 0.206992 1 C py + 23 -0.184953 5 H s 24 -0.174978 5 H s + 46 0.169899 10 C px 8 0.164821 1 C py + 51 0.155295 12 H s 52 0.146399 12 H s + 27 -0.142036 6 C px 5 -0.135715 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.648086D-01 + MO Center= 4.5D-02, 2.0D-01, -9.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.232751 2 C px 42 -0.215844 10 C px + 3 -0.193707 1 C px 27 -0.192981 6 C px + 46 -0.182431 10 C px 7 -0.148852 1 C px + 16 0.145695 2 C px 50 0.135796 11 H s + 51 -0.134910 12 H s 52 -0.129093 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.340825D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.232027 2 C py 43 -0.213215 10 C py + 3 -0.196034 1 C px 47 -0.165611 10 C py + 17 0.159593 2 C py 4 -0.157457 1 C py + 35 0.155779 7 H s 37 -0.152817 8 H s + 7 -0.150143 1 C px 12 0.150634 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.412631D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332896 6 C pz 29 0.306415 6 C pz + 18 0.273750 2 C pz 14 0.264735 2 C pz + 32 0.177042 6 C py 28 0.165505 6 C py + 13 0.152219 2 C py 17 0.148268 2 C py + 39 0.130635 9 H s 20 0.128872 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.555249D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.557282 6 C pz 18 0.521512 2 C pz + 14 0.321839 2 C pz 17 0.309708 2 C py + 20 0.306272 3 H s 32 -0.303327 6 C py + 39 0.303504 9 H s 29 -0.295484 6 C pz + 22 -0.223550 4 H s 50 -0.207447 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.200146D-01 + MO Center= -2.1D-01, 5.4D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.257093 1 C s 45 1.226448 10 C s + 52 -0.686135 12 H s 24 -0.664903 5 H s + 22 -0.659595 4 H s 30 0.647897 6 C s + 50 -0.641104 11 H s 20 -0.629288 3 H s + 39 -0.616448 9 H s 37 -0.545353 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584201D-01 + MO Center= -1.1D-01, 2.4D-01, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.863588 12 H s 46 0.807886 10 C px + 24 -0.735111 5 H s 50 0.706264 11 H s + 22 0.670390 4 H s 39 0.634719 9 H s + 37 -0.582690 8 H s 20 0.530437 3 H s + 8 -0.488867 1 C py 7 0.446340 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.672261D-01 + MO Center= 4.6D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.055025 7 H s 37 -0.850744 8 H s + 32 0.676358 6 C py 24 0.615120 5 H s + 8 0.552613 1 C py 6 0.544768 1 C s + 45 -0.541958 10 C s 22 -0.451365 4 H s + 50 0.419617 11 H s 20 -0.402856 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.837768D-01 + MO Center= -6.1D-01, 3.2D-02, -2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.707704 1 C s 45 -1.552985 10 C s + 24 -0.899785 5 H s 20 -0.820887 3 H s + 39 0.787493 9 H s 52 0.730290 12 H s + 50 0.704112 11 H s 22 -0.691840 4 H s + 37 0.305459 8 H s 7 -0.285896 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.900182D-01 + MO Center= 5.0D-01, -2.6D-01, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.391928 6 C s 37 -0.874812 8 H s + 35 -0.837042 7 H s 45 -0.827019 10 C s + 39 0.800067 9 H s 52 0.584082 12 H s + 20 0.540868 3 H s 22 -0.536494 4 H s + 24 0.520472 5 H s 6 -0.468326 1 C s + + Vector 23 Occ=0.000000D+00 E= 2.006107D-01 + MO Center= -3.8D-01, -3.1D-01, 1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.150752 6 C s 20 -0.935089 3 H s + 22 0.900203 4 H s 9 -0.887963 1 C pz + 35 -0.730205 7 H s 50 0.618030 11 H s + 37 -0.569817 8 H s 45 -0.533940 10 C s + 48 -0.501964 10 C pz 24 0.453587 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.053293D-01 + MO Center= -6.6D-01, 5.5D-01, -5.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.114318 11 H s 39 1.083124 9 H s + 20 -0.879189 3 H s 48 0.850737 10 C pz + 22 0.795757 4 H s 9 -0.677630 1 C pz + 47 0.606088 10 C py 8 -0.359601 1 C py + 30 -0.300906 6 C s 35 0.264009 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.350560D-01 + MO Center= 2.5D-01, -5.1D-02, 1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.077928 12 H s 24 1.008226 5 H s + 46 0.857767 10 C px 37 0.752883 8 H s + 35 -0.714094 7 H s 8 0.659059 1 C py + 22 -0.619413 4 H s 50 0.544872 11 H s + 32 -0.468216 6 C py 7 -0.447479 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.510914D-01 + MO Center= -2.5D-01, -1.7D-02, -9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.859277 2 C s 6 -1.148126 1 C s + 45 -1.033278 10 C s 7 -0.973837 1 C px + 47 0.919380 10 C py 30 -0.708202 6 C s + 16 -0.603995 2 C px 8 -0.545770 1 C py + 48 -0.474536 10 C pz 18 -0.352250 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.457316D-01 + MO Center= 2.7D-01, -1.8D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.801147 2 C py 7 1.298751 1 C px + 16 1.285971 2 C px 32 -1.161747 6 C py + 37 1.129858 8 H s 6 1.122510 1 C s + 45 -1.126968 10 C s 47 1.124007 10 C py + 35 -1.081413 7 H s 18 -0.793220 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.342089D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.881617 6 C s 16 -2.600148 2 C px + 31 -2.406181 6 C px 15 -2.321678 2 C s + 17 1.215028 2 C py 32 1.198814 6 C py + 18 -1.186108 2 C pz 33 -1.049080 6 C pz + 8 -0.859447 1 C py 46 0.814068 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.494840D-01 + MO Center= -3.7D-01, 7.8D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.597725 10 C px 8 0.558318 1 C py + 42 0.459273 10 C px 4 -0.441087 1 C py + 9 -0.376827 1 C pz 23 0.370862 5 H s + 51 0.353912 12 H s 27 -0.315440 6 C px + 47 -0.290683 10 C py 5 0.273078 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.904302D-01 + MO Center= -2.4D-01, -4.2D-01, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.021458 1 C px 3 -0.663840 1 C px + 32 -0.610160 6 C py 16 0.508863 2 C px + 46 -0.451782 10 C px 47 0.426658 10 C py + 31 -0.405822 6 C px 48 -0.371117 10 C pz + 34 -0.308376 7 H s 6 0.304982 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.006446D-01 + MO Center= 3.3D-01, -1.0D-01, 4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.739560 10 C py 29 -0.583224 6 C pz + 9 0.566046 1 C pz 33 0.497807 6 C pz + 43 -0.418409 10 C py 16 -0.409672 2 C px + 14 -0.397574 2 C pz 17 0.324935 2 C py + 15 0.275751 2 C s 7 -0.270177 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.133256D-01 + MO Center= 1.3D-01, 2.0D-01, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.731872 10 C py 16 0.711501 2 C px + 48 0.680664 10 C pz 15 -0.654479 2 C s + 8 0.607146 1 C py 7 0.522693 1 C px + 43 0.499318 10 C py 44 -0.463982 10 C pz + 18 0.442105 2 C pz 30 -0.434886 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.678176D-01 + MO Center= -3.8D-01, 1.1D-01, -8.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.889490 10 C pz 9 0.848023 1 C pz + 8 0.560749 1 C py 44 0.543522 10 C pz + 47 -0.508589 10 C py 5 -0.500006 1 C pz + 19 0.344929 3 H s 38 -0.344433 9 H s + 4 -0.337600 1 C py 21 -0.304082 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.118464D-01 + MO Center= 6.8D-01, -3.5D-01, 3.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.798484 6 C pz 29 -0.704615 6 C pz + 32 0.496002 6 C py 28 -0.441862 6 C py + 17 -0.406098 2 C py 16 0.357625 2 C px + 14 0.347119 2 C pz 48 -0.328834 10 C pz + 18 -0.298570 2 C pz 9 -0.274535 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.411298D-01 + MO Center= 1.8D-01, -1.9D-01, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.999258 2 C py 47 0.762682 10 C py + 13 -0.647204 2 C py 16 0.607307 2 C px + 7 0.590497 1 C px 48 -0.514184 10 C pz + 8 0.472495 1 C py 34 0.462915 7 H s + 18 -0.374587 2 C pz 23 0.366029 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.511802D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.661221 8 H s 31 0.615903 6 C px + 7 0.602003 1 C px 12 -0.532594 2 C px + 34 -0.509414 7 H s 30 0.501623 6 C s + 27 -0.455409 6 C px 46 0.359612 10 C px + 16 0.350416 2 C px 17 0.324923 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.930114D-01 + MO Center= -6.3D-02, -5.0D-02, 6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.479436 2 C pz 16 1.356516 2 C px + 30 -1.165593 6 C s 9 -1.055968 1 C pz + 46 -0.810508 10 C px 45 0.717279 10 C s + 6 0.700888 1 C s 48 -0.660102 10 C pz + 14 -0.552283 2 C pz 24 0.501862 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.356697D-01 + MO Center= -1.5D-01, -3.4D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.178803 2 C px 8 1.143434 1 C py + 17 -1.011649 2 C py 48 0.951606 10 C pz + 46 -0.889649 10 C px 30 -0.845133 6 C s + 9 0.757304 1 C pz 50 -0.712667 11 H s + 22 -0.707403 4 H s 47 0.704101 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.740172D-01 + MO Center= -5.7D-01, 1.4D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.955767 2 C px 30 -0.788413 6 C s + 18 0.582850 2 C pz 19 0.502080 3 H s + 38 0.499835 9 H s 8 0.490139 1 C py + 21 0.481540 4 H s 17 -0.475335 2 C py + 49 0.474533 11 H s 46 -0.467087 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.947311D-01 + MO Center= 1.4D-01, -8.1D-02, -3.9D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.333976 10 C px 17 -1.041283 2 C py + 8 0.867112 1 C py 16 -0.821035 2 C px + 52 -0.813725 12 H s 9 -0.767849 1 C pz + 24 0.762843 5 H s 6 -0.733112 1 C s + 35 0.705217 7 H s 37 -0.702446 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042350D+00 + MO Center= -5.8D-01, 1.3D-01, -3.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.754344 3 H s 18 0.693980 2 C pz + 39 0.625998 9 H s 50 -0.599408 11 H s + 19 -0.593281 3 H s 38 -0.554387 9 H s + 49 0.513304 11 H s 21 0.501585 4 H s + 22 -0.475849 4 H s 33 -0.426111 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053715D+00 + MO Center= 7.3D-01, -4.9D-01, 4.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.412821 6 C py 35 1.268285 7 H s + 37 -1.213786 8 H s 31 0.842511 6 C px + 46 -0.775165 10 C px 28 -0.704185 6 C py + 22 0.694342 4 H s 8 -0.583746 1 C py + 33 -0.555129 6 C pz 52 0.543322 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078908D+00 + MO Center= -8.1D-01, 2.8D-01, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.057763 9 H s 20 1.012472 3 H s + 50 0.851340 11 H s 22 -0.815881 4 H s + 38 0.672666 9 H s 19 -0.612976 3 H s + 9 0.563556 1 C pz 48 -0.524537 10 C pz + 49 -0.497406 11 H s 21 0.471843 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088738D+00 + MO Center= -2.5D-01, -2.6D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.839361 5 H s 51 -0.656221 12 H s + 24 -0.648545 5 H s 32 -0.631103 6 C py + 31 -0.510312 6 C px 46 0.482804 10 C px + 17 -0.459320 2 C py 52 0.422281 12 H s + 7 -0.419983 1 C px 16 -0.418156 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.112677D+00 + MO Center= 4.0D-01, -6.6D-02, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.912928 5 H s 52 0.909755 12 H s + 51 -0.808965 12 H s 23 -0.675707 5 H s + 31 0.657576 6 C px 37 -0.652420 8 H s + 35 -0.618829 7 H s 30 0.422662 6 C s + 6 -0.413651 1 C s 27 -0.412390 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148126D+00 + MO Center= -6.0D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.887463 12 H s 47 0.849296 10 C py + 8 0.760139 1 C py 24 0.725727 5 H s + 46 0.613432 10 C px 45 0.560471 10 C s + 50 -0.551622 11 H s 6 -0.547254 1 C s + 49 0.509623 11 H s 21 -0.489232 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167451D+00 + MO Center= 1.7D-01, -2.0D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.731266 2 C px 30 -1.660556 6 C s + 31 1.393471 6 C px 17 -1.378674 2 C py + 18 1.271895 2 C pz 45 0.718952 10 C s + 35 -0.715042 7 H s 15 0.702444 2 C s + 37 -0.695383 8 H s 32 -0.673919 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425590D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.302092 6 C s 26 -1.252831 6 C s + 11 -0.928391 2 C s 15 0.900793 2 C s + 16 -0.818597 2 C px 37 -0.623296 8 H s + 35 -0.594303 7 H s 2 -0.540805 1 C s + 41 -0.542741 10 C s 45 0.540997 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510126D+00 + MO Center= 6.3D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086302 2 C py 32 -2.233974 6 C py + 16 2.213981 2 C px 45 -1.496366 10 C s + 31 -1.387373 6 C px 6 1.324586 1 C s + 18 -1.329033 2 C pz 33 0.996622 6 C pz + 7 0.842161 1 C px 35 -0.790100 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745284D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.702557 6 C s 6 -2.033206 1 C s + 45 -1.816786 10 C s 16 -1.790947 2 C px + 15 -1.762404 2 C s 26 -1.302604 6 C s + 41 0.969544 10 C s 2 0.933669 1 C s + 31 -0.869687 6 C px 11 0.707732 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909064D+00 + MO Center= 6.4D-02, -5.2D-02, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.967119 2 C s 45 -2.809213 10 C s + 6 -2.533746 1 C s 30 -2.208907 6 C s + 11 -1.632280 2 C s 41 0.993640 10 C s + 2 0.894877 1 C s 7 -0.587408 1 C px + 31 0.571902 6 C px 52 0.493562 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035803D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.148521 1 C s 45 -3.919526 10 C s + 17 2.164563 2 C py 16 1.618373 2 C px + 2 -1.531460 1 C s 41 1.457732 10 C s + 18 -0.922686 2 C pz 32 -0.846059 6 C py + 7 0.763349 1 C px 47 0.710354 10 C py + + + center of mass + -------------- + x = 0.16238646 y = -0.23330675 z = 0.10521663 + + moments of inertia (a.u.) + ------------------ + 213.411665058659 -22.313725883365 -23.038733938690 + -22.313725883365 250.615790910646 77.600030934780 + -23.038733938690 77.600030934780 341.524131677413 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.155702 -2.113567 -2.113567 4.071431 + 1 0 1 0 0.050626 3.510455 3.510455 -6.970284 + 1 0 0 1 -0.127356 -1.339222 -1.339222 2.551088 + + 2 2 0 0 -19.087852 -71.284169 -71.284169 123.480486 + 2 1 1 0 0.265015 -6.866898 -6.866898 13.998811 + 2 1 0 1 0.115458 -7.001270 -7.001270 14.117998 + 2 0 2 0 -19.364309 -60.687511 -60.687511 102.010714 + 2 0 1 1 -0.748623 24.381237 24.381237 -49.511098 + 2 0 0 2 -20.467803 -31.569658 -31.569658 42.671513 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.255857 -1.549673 0.370054 0.000489 0.000830 -0.000017 + 2 C 0.309661 -0.291350 0.254174 -0.000858 0.000246 0.000826 + 3 H -2.858719 -2.049635 -1.552181 0.000893 0.000728 0.000244 + 4 H -3.691293 -0.263515 1.136686 -0.000791 -0.000177 -0.001006 + 5 H -2.215796 -3.269661 1.512053 -0.000005 0.000535 -0.000591 + 6 C 2.414619 -1.316757 1.185083 -0.000917 0.000337 -0.000213 + 7 H 2.440485 -3.123235 2.154302 0.001491 -0.000060 -0.000850 + 8 H 4.223792 -0.383094 0.938693 -0.000987 0.000042 -0.001583 + 9 H -0.019331 1.673426 -3.232872 0.001268 -0.003324 0.001883 + 10 C 0.371569 2.140662 -1.250326 -0.000171 -0.000404 0.001661 + 11 H -1.065892 3.489549 -0.608970 0.000771 0.001060 -0.000230 + 12 H 2.218230 3.058592 -1.150536 -0.001183 0.000187 -0.000123 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 4 energy= -156.372348 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 101.8 + Time prior to 1st pass: 101.8 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3726341256 -2.76D+02 1.50D-04 6.09D-05 101.9 + d= 0,ls=0.0,diis 2 -156.3726433215 -9.20D-06 6.87D-05 6.18D-06 101.9 + d= 0,ls=0.0,diis 3 -156.3726436468 -3.25D-07 3.56D-05 3.68D-06 101.9 + d= 0,ls=0.0,diis 4 -156.3726441187 -4.72D-07 5.98D-06 1.18D-07 102.0 + + + Total DFT energy = -156.372644118731 + One electron energy = -444.691190417977 + Coulomb energy = 193.611730341867 + Exchange-Corr. energy = -24.590897663954 + Nuclear repulsion energy = 119.297713621333 + + Numeric. integr. density = 31.999993395245 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013006D+01 + MO Center= 1.6D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985532 2 C s 11 0.109971 2 C s + 15 -0.094876 2 C s 30 0.032891 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011294D+01 + MO Center= -1.0D+00, -5.6D-01, 8.0D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.918771 1 C s 40 -0.359069 10 C s + 2 0.105707 1 C s 6 -0.091137 1 C s + 41 -0.043090 10 C s 45 0.041751 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011219D+01 + MO Center= 1.0D-02, 8.7D-01, -5.6D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.918315 10 C s 1 0.357957 1 C s + 41 0.103915 10 C s 45 -0.084560 10 C s + 2 0.038743 1 C s 6 -0.027246 1 C s + 10 0.025016 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010173D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985080 6 C s 26 0.106420 6 C s + 30 -0.080818 6 C s 15 0.025083 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.032069D-01 + MO Center= 1.1D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333652 2 C s 6 0.240996 1 C s + 45 0.238703 10 C s 30 0.197648 6 C s + 11 0.171572 2 C s 10 -0.162014 2 C s + 26 0.112952 6 C s 25 -0.102284 6 C s + 1 -0.099813 1 C s 40 -0.100159 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902414D-01 + MO Center= -5.1D-01, 2.5D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486933 1 C s 45 -0.433522 10 C s + 1 -0.159637 1 C s 2 0.151016 1 C s + 40 0.141954 10 C s 41 -0.133878 10 C s + 13 -0.101685 2 C py 23 0.096822 5 H s + 12 -0.092761 2 C px 19 0.090618 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787731D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415841 6 C s 45 -0.333752 10 C s + 6 -0.245529 1 C s 26 0.172496 6 C s + 25 -0.163606 6 C s 12 0.155314 2 C px + 40 0.108902 10 C s 41 -0.104434 10 C s + 34 0.095267 7 H s 36 0.093762 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.209705D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463571 2 C s 30 -0.283031 6 C s + 6 -0.189092 1 C s 45 -0.183806 10 C s + 27 -0.178663 6 C px 3 0.140890 1 C px + 43 -0.139645 10 C py 11 0.138644 2 C s + 10 -0.134390 2 C s 34 -0.128190 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513494D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.221778 6 C py 3 -0.175592 1 C px + 13 0.155046 2 C py 34 -0.150541 7 H s + 32 0.143103 6 C py 36 0.135388 8 H s + 12 0.130133 2 C px 42 0.128987 10 C px + 27 0.126472 6 C px 35 -0.120995 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.441125D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197917 1 C py 27 0.194328 6 C px + 12 -0.180594 2 C px 42 -0.178154 10 C px + 23 -0.155977 5 H s 51 -0.144227 12 H s + 8 0.141914 1 C py 46 -0.130970 10 C px + 30 0.123668 6 C s 43 -0.123980 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.299438D-01 + MO Center= -5.7D-01, 1.7D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.209011 1 C pz 44 0.208112 10 C pz + 9 0.153363 1 C pz 48 0.153942 10 C pz + 38 -0.143527 9 H s 19 -0.141689 3 H s + 14 0.133519 2 C pz 4 0.132708 1 C py + 21 0.132848 4 H s 39 -0.132198 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.838773D-01 + MO Center= -7.1D-01, 2.4D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.242331 1 C pz 44 -0.230961 10 C pz + 9 0.193921 1 C pz 48 -0.183901 10 C pz + 38 0.173788 9 H s 19 -0.168478 3 H s + 39 0.158432 9 H s 43 -0.154338 10 C py + 20 -0.152852 3 H s 21 0.152608 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.692444D-01 + MO Center= 5.9D-02, -4.2D-02, 5.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.250235 10 C px 4 0.196451 1 C py + 46 0.197034 10 C px 51 0.175702 12 H s + 23 -0.169852 5 H s 52 0.165449 12 H s + 24 -0.160835 5 H s 8 0.154435 1 C py + 28 -0.155025 6 C py 36 -0.123027 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.655036D-01 + MO Center= -9.9D-02, -2.6D-02, -1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230586 2 C px 27 -0.210321 6 C px + 3 -0.204468 1 C px 42 -0.176761 10 C px + 7 -0.157356 1 C px 46 -0.151566 10 C px + 16 0.144786 2 C px 50 0.121590 11 H s + 22 0.116570 4 H s 31 -0.116110 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.340490D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227551 2 C py 43 -0.214047 10 C py + 3 -0.200633 1 C px 47 -0.166933 10 C py + 17 0.156474 2 C py 4 -0.155268 1 C py + 12 0.156010 2 C px 7 -0.153743 1 C px + 35 0.153759 7 H s 37 -0.154428 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.413989D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332047 6 C pz 29 0.305711 6 C pz + 18 0.270781 2 C pz 14 0.262704 2 C pz + 32 0.177733 6 C py 28 0.165468 6 C py + 13 0.155881 2 C py 17 0.151946 2 C py + 39 0.129472 9 H s 20 0.128531 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.513943D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.556561 6 C pz 18 0.518887 2 C pz + 14 0.320239 2 C pz 17 0.312749 2 C py + 32 -0.302546 6 C py 39 0.299646 9 H s + 29 -0.296151 6 C pz 20 0.293430 3 H s + 22 -0.231271 4 H s 50 -0.216380 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.201168D-01 + MO Center= -2.1D-01, 5.0D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253852 1 C s 45 1.228117 10 C s + 52 -0.693584 12 H s 24 -0.669427 5 H s + 22 -0.652974 4 H s 30 0.653177 6 C s + 50 -0.638597 11 H s 20 -0.627648 3 H s + 39 -0.611540 9 H s 37 -0.546155 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.585621D-01 + MO Center= -1.1D-01, 2.5D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.857527 12 H s 46 0.814159 10 C px + 24 -0.721703 5 H s 50 0.710347 11 H s + 22 0.665173 4 H s 39 0.646802 9 H s + 37 -0.592027 8 H s 20 0.547690 3 H s + 8 -0.485435 1 C py 31 0.453168 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.666091D-01 + MO Center= 4.5D-01, -5.8D-01, 4.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.055667 7 H s 37 -0.839945 8 H s + 32 0.674496 6 C py 24 0.601915 5 H s + 6 0.571608 1 C s 45 -0.571035 10 C s + 8 0.542609 1 C py 22 -0.457445 4 H s + 20 -0.436358 3 H s 50 0.394300 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.836755D-01 + MO Center= -6.0D-01, 3.3D-02, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.688888 1 C s 45 -1.554648 10 C s + 24 -0.914746 5 H s 20 -0.802132 3 H s + 39 0.785186 9 H s 52 0.742572 12 H s + 50 0.697891 11 H s 22 -0.683855 4 H s + 37 0.315260 8 H s 7 -0.290839 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.906320D-01 + MO Center= 5.8D-01, -3.2D-01, 3.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.460990 6 C s 37 -0.892228 8 H s + 35 -0.884449 7 H s 45 -0.838543 10 C s + 39 0.751581 9 H s 52 0.607267 12 H s + 24 0.551786 5 H s 20 0.507296 3 H s + 6 -0.503725 1 C s 22 -0.501907 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.000939D-01 + MO Center= -4.5D-01, -2.5D-01, 9.0D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.074120 6 C s 20 -0.950144 3 H s + 22 0.904551 4 H s 9 -0.897141 1 C pz + 35 -0.685540 7 H s 50 0.668020 11 H s + 48 -0.540721 10 C pz 37 -0.528783 8 H s + 39 -0.494032 9 H s 45 -0.493411 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.045533D-01 + MO Center= -7.0D-01, 5.6D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.115323 11 H s 39 1.070297 9 H s + 20 -0.871150 3 H s 48 0.844818 10 C pz + 22 0.832456 4 H s 9 -0.676788 1 C pz + 47 0.598064 10 C py 8 -0.391257 1 C py + 30 -0.262894 6 C s 35 0.222216 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.350650D-01 + MO Center= 2.6D-01, -3.9D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.093228 12 H s 24 1.001731 5 H s + 46 0.873023 10 C px 37 0.770814 8 H s + 35 -0.690556 7 H s 8 0.638709 1 C py + 22 -0.602453 4 H s 50 0.532682 11 H s + 7 -0.468000 1 C px 32 -0.469346 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.498612D-01 + MO Center= -2.5D-01, -9.7D-03, -9.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.851288 2 C s 6 -1.153357 1 C s + 45 -1.028046 10 C s 7 -0.956282 1 C px + 47 0.908795 10 C py 30 -0.692003 6 C s + 16 -0.605414 2 C px 8 -0.561272 1 C py + 48 -0.506599 10 C pz 18 -0.340554 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.452945D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.799629 2 C py 7 1.301442 1 C px + 16 1.268237 2 C px 32 -1.148816 6 C py + 6 1.122075 1 C s 37 1.122837 8 H s + 47 1.115596 10 C py 45 -1.106577 10 C s + 35 -1.079147 7 H s 18 -0.799541 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.347540D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.867242 6 C s 16 -2.593486 2 C px + 31 -2.397062 6 C px 15 -2.319965 2 C s + 17 1.198287 2 C py 18 -1.198058 2 C pz + 32 1.192103 6 C py 33 -1.076219 6 C pz + 8 -0.857056 1 C py 46 0.812479 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492850D-01 + MO Center= -3.7D-01, 7.7D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.606260 10 C px 8 0.560638 1 C py + 42 0.462361 10 C px 4 -0.440502 1 C py + 9 -0.376337 1 C pz 23 0.370928 5 H s + 51 0.354476 12 H s 27 -0.315089 6 C px + 47 -0.275190 10 C py 5 0.272900 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.909373D-01 + MO Center= -1.9D-01, -3.6D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994166 1 C px 3 -0.644351 1 C px + 32 -0.613008 6 C py 47 0.494253 10 C py + 16 0.459386 2 C px 46 -0.446835 10 C px + 31 -0.404704 6 C px 48 -0.374647 10 C pz + 43 -0.329227 10 C py 34 -0.312754 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.004902D-01 + MO Center= 3.0D-01, -1.6D-01, 7.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.669269 10 C py 29 -0.577649 6 C pz + 9 0.558673 1 C pz 33 0.482504 6 C pz + 14 -0.410309 2 C pz 16 -0.399878 2 C px + 43 -0.382360 10 C py 7 -0.319217 1 C px + 17 0.279192 2 C py 13 -0.277664 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.117960D-01 + MO Center= 1.1D-01, 2.0D-01, -5.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.763054 10 C py 16 -0.735062 2 C px + 15 0.682020 2 C s 48 -0.679378 10 C pz + 8 -0.605666 1 C py 7 -0.546308 1 C px + 43 -0.509791 10 C py 18 -0.456774 2 C pz + 44 0.455483 10 C pz 30 0.447027 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.676039D-01 + MO Center= -3.9D-01, 9.8D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.877597 10 C pz 9 0.871028 1 C pz + 8 0.551773 1 C py 44 0.530037 10 C pz + 5 -0.509482 1 C pz 47 -0.494272 10 C py + 19 0.340850 3 H s 38 -0.342534 9 H s + 4 -0.335965 1 C py 21 -0.305284 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.114712D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.816676 6 C pz 29 -0.718500 6 C pz + 32 0.492637 6 C py 28 -0.437192 6 C py + 17 -0.365427 2 C py 14 0.362675 2 C pz + 18 -0.355250 2 C pz 16 0.307893 2 C px + 48 -0.280749 10 C pz 9 -0.260855 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.404840D-01 + MO Center= 1.3D-01, -2.1D-01, 1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036128 2 C py 47 0.786347 10 C py + 13 -0.646166 2 C py 7 0.629678 1 C px + 16 0.565415 2 C px 48 -0.499114 10 C pz + 8 0.459276 1 C py 34 0.451604 7 H s + 18 -0.439303 2 C pz 23 0.378249 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.507995D-01 + MO Center= 1.1D+00, -6.1D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.666819 8 H s 31 0.647642 6 C px + 7 0.578706 1 C px 34 -0.528339 7 H s + 12 -0.521760 2 C px 30 0.485844 6 C s + 27 -0.461438 6 C px 46 0.349619 10 C px + 16 0.343953 2 C px 33 0.300096 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.971959D-01 + MO Center= -7.1D-02, 4.5D-03, 2.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.483867 2 C px 18 1.403853 2 C pz + 30 -1.254927 6 C s 9 -1.023634 1 C pz + 46 -0.885357 10 C px 6 0.742853 1 C s + 45 0.719230 10 C s 48 -0.689331 10 C pz + 24 0.537511 5 H s 52 0.523418 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.344117D-01 + MO Center= -1.4D-01, -5.2D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.093493 1 C py 16 1.086728 2 C px + 48 0.990808 10 C pz 17 -0.979281 2 C py + 46 -0.837710 10 C px 9 0.826975 1 C pz + 30 -0.747910 6 C s 18 -0.713694 2 C pz + 47 0.715431 10 C py 50 -0.697232 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.733345D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.956779 2 C px 30 -0.777647 6 C s + 18 0.550688 2 C pz 38 0.501498 9 H s + 19 0.494554 3 H s 21 0.483005 4 H s + 49 0.480832 11 H s 8 0.476567 1 C py + 46 -0.475661 10 C px 17 -0.469648 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.943295D-01 + MO Center= 1.3D-01, -1.2D-01, 1.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.314616 10 C px 17 -1.046061 2 C py + 8 0.896044 1 C py 16 -0.791900 2 C px + 52 -0.788575 12 H s 24 0.770132 5 H s + 9 -0.752747 1 C pz 6 -0.719827 1 C s + 35 0.714254 7 H s 37 -0.705360 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042307D+00 + MO Center= -6.2D-01, 1.9D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.727095 3 H s 18 0.693789 2 C pz + 39 0.652188 9 H s 50 -0.621866 11 H s + 19 -0.582295 3 H s 38 -0.575824 9 H s + 49 0.528308 11 H s 21 0.512630 4 H s + 22 -0.507329 4 H s 33 -0.399541 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052896D+00 + MO Center= 7.9D-01, -5.1D-01, 4.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.432558 6 C py 35 1.288259 7 H s + 37 -1.231497 8 H s 31 0.858717 6 C px + 46 -0.772950 10 C px 28 -0.715356 6 C py + 22 0.638463 4 H s 8 -0.583203 1 C py + 33 -0.579917 6 C pz 52 0.524716 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077798D+00 + MO Center= -9.0D-01, 2.8D-01, -6.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.026760 3 H s 39 -1.027218 9 H s + 50 0.874752 11 H s 22 -0.857198 4 H s + 38 0.645066 9 H s 19 -0.626518 3 H s + 9 0.581093 1 C pz 48 -0.537307 10 C pz + 49 -0.511573 11 H s 21 0.503354 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088307D+00 + MO Center= -2.0D-01, -2.4D-01, 1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.834194 5 H s 51 -0.686431 12 H s + 24 -0.651677 5 H s 32 -0.620704 6 C py + 31 -0.493292 6 C px 17 -0.474257 2 C py + 52 0.472517 12 H s 46 0.462004 10 C px + 7 -0.422856 1 C px 16 -0.417489 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111436D+00 + MO Center= 4.1D-01, -7.8D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936108 12 H s 24 0.905269 5 H s + 51 -0.807722 12 H s 31 0.688786 6 C px + 23 -0.684989 5 H s 37 -0.672744 8 H s + 35 -0.610369 7 H s 27 -0.421333 6 C px + 30 0.390372 6 C s 6 -0.385904 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147641D+00 + MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.871195 12 H s 47 0.803716 10 C py + 8 0.794213 1 C py 24 0.737660 5 H s + 46 0.627367 10 C px 45 0.590877 10 C s + 6 -0.537204 1 C s 50 -0.531261 11 H s + 21 -0.506256 4 H s 49 0.504581 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167977D+00 + MO Center= 1.9D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.740506 2 C px 30 -1.663368 6 C s + 31 1.382361 6 C px 17 -1.363725 2 C py + 18 1.293249 2 C pz 15 0.714412 2 C s + 35 -0.704868 7 H s 37 -0.702564 8 H s + 6 0.694647 1 C s 45 0.692887 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424521D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.295098 6 C s 26 -1.250101 6 C s + 11 -0.930033 2 C s 15 0.904416 2 C s + 16 -0.813689 2 C px 37 -0.619839 8 H s + 35 -0.592748 7 H s 41 -0.544466 10 C s + 2 -0.539466 1 C s 45 0.534527 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.508846D+00 + MO Center= 6.3D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.081986 2 C py 32 -2.219214 6 C py + 16 2.199824 2 C px 45 -1.459276 10 C s + 31 -1.383305 6 C px 6 1.331367 1 C s + 18 -1.334519 2 C pz 33 0.989757 6 C pz + 7 0.851022 1 C px 35 -0.777313 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742910D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.714776 6 C s 6 -1.991163 1 C s + 45 -1.837404 10 C s 15 -1.779241 2 C s + 16 -1.768749 2 C px 26 -1.306800 6 C s + 41 0.968161 10 C s 2 0.924512 1 C s + 31 -0.883457 6 C px 11 0.712949 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910281D+00 + MO Center= 5.0D-02, -6.4D-02, 2.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.939945 2 C s 45 -2.776111 10 C s + 6 -2.587057 1 C s 30 -2.181208 6 C s + 11 -1.626953 2 C s 41 0.983095 10 C s + 2 0.918346 1 C s 7 -0.595608 1 C px + 31 0.562078 6 C px 52 0.496477 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034244D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.122612 1 C s 45 -3.934504 10 C s + 17 2.166568 2 C py 16 1.609034 2 C px + 2 -1.524388 1 C s 41 1.461599 10 C s + 18 -0.939041 2 C pz 32 -0.859040 6 C py + 7 0.758991 1 C px 47 0.697872 10 C py + + + center of mass + -------------- + x = 0.15979977 y = -0.23351987 z = 0.09630620 + + moments of inertia (a.u.) + ------------------ + 214.633786387697 -22.102967112810 -23.270876691987 + -22.102967112810 251.363807694153 78.500856703090 + -23.270876691987 78.500856703090 341.713355701928 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156364 -2.067513 -2.067513 3.978663 + 1 0 1 0 0.055099 3.502394 3.502394 -6.949688 + 1 0 0 1 -0.123121 -1.205975 -1.205975 2.288829 + + 2 2 0 0 -19.088705 -71.232709 -71.232709 123.376713 + 2 1 1 0 0.246852 -6.806092 -6.806092 13.859035 + 2 1 0 1 0.139193 -7.053257 -7.053257 14.245707 + 2 0 2 0 -19.359980 -60.810443 -60.810443 102.260907 + 2 0 1 1 -0.789573 24.634793 24.634793 -50.059159 + 2 0 0 2 -20.452155 -31.826976 -31.826976 43.201797 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.255921 -1.552175 0.368844 0.000367 0.000666 0.000349 + 2 C 0.310918 -0.297605 0.233702 -0.000906 0.000006 0.001073 + 3 H -2.875746 -2.031438 -1.552082 0.001381 0.001035 0.000380 + 4 H -3.678505 -0.265747 1.160430 -0.000850 -0.000013 -0.000848 + 5 H -2.211332 -3.281882 1.497683 -0.000162 0.000181 -0.000362 + 6 C 2.412656 -1.315149 1.186888 -0.000845 0.000252 0.000978 + 7 H 2.441474 -3.123796 2.158585 0.002060 -0.001247 -0.000603 + 8 H 4.224751 -0.383584 0.947067 -0.000665 -0.000022 -0.001333 + 9 H -0.081116 1.734451 -3.256256 0.000337 -0.000801 0.000609 + 10 C 0.363685 2.142316 -1.269964 -0.000109 -0.000547 0.001092 + 11 H -1.049931 3.498060 -0.591543 0.000535 0.000699 -0.001361 + 12 H 2.221041 3.039921 -1.191882 -0.001141 -0.000209 0.000027 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 5 energy= -156.372644 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 102.2 + Time prior to 1st pass: 102.2 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3728282289 -2.76D+02 1.55D-04 6.66D-05 102.3 + d= 0,ls=0.0,diis 2 -156.3728379364 -9.71D-06 7.29D-05 6.97D-06 102.3 + d= 0,ls=0.0,diis 3 -156.3728382787 -3.42D-07 3.86D-05 4.29D-06 102.4 + d= 0,ls=0.0,diis 4 -156.3728388183 -5.40D-07 7.29D-06 2.16D-07 102.4 + + + Total DFT energy = -156.372838818342 + One electron energy = -444.672327899080 + Coulomb energy = 193.602015263887 + Exchange-Corr. energy = -24.590582857694 + Nuclear repulsion energy = 119.288056674545 + + Numeric. integr. density = 31.999993605952 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013007D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985527 2 C s 11 0.109961 2 C s + 15 -0.094862 2 C s 30 0.032916 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011291D+01 + MO Center= -9.5D-01, -4.8D-01, 4.1D-02, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.895747 1 C s 40 -0.413283 10 C s + 2 0.103203 1 C s 6 -0.089354 1 C s + 41 -0.049219 10 C s 45 0.046745 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011223D+01 + MO Center= -5.0D-02, 7.9D-01, -5.2D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.895224 10 C s 1 0.412193 1 C s + 41 0.101162 10 C s 45 -0.081993 10 C s + 2 0.044987 1 C s 6 -0.032590 1 C s + 10 0.025793 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010183D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985074 6 C s 26 0.106416 6 C s + 30 -0.080832 6 C s 15 0.025093 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.031535D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333398 2 C s 6 0.241051 1 C s + 45 0.238708 10 C s 30 0.197868 6 C s + 11 0.171644 2 C s 10 -0.162022 2 C s + 26 0.112972 6 C s 25 -0.102316 6 C s + 1 -0.099882 1 C s 40 -0.100064 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902390D-01 + MO Center= -5.0D-01, 3.9D-02, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.483768 1 C s 45 -0.437683 10 C s + 1 -0.158578 1 C s 2 0.149991 1 C s + 40 0.143330 10 C s 41 -0.135218 10 C s + 13 -0.102920 2 C py 23 0.096357 5 H s + 12 -0.090731 2 C px 19 0.089832 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787613D-01 + MO Center= 4.5D-01, -1.7D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416130 6 C s 45 -0.328273 10 C s + 6 -0.251744 1 C s 26 0.172679 6 C s + 25 -0.163754 6 C s 12 0.156293 2 C px + 40 0.107152 10 C s 41 -0.102806 10 C s + 34 0.095240 7 H s 36 0.093972 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.209457D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463475 2 C s 30 -0.282866 6 C s + 6 -0.188933 1 C s 45 -0.183986 10 C s + 27 -0.178254 6 C px 3 0.140707 1 C px + 43 -0.139874 10 C py 11 0.138698 2 C s + 10 -0.134405 2 C s 34 -0.127944 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513976D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.220168 6 C py 3 -0.175437 1 C px + 13 0.156424 2 C py 34 -0.149321 7 H s + 32 0.142144 6 C py 36 0.136698 8 H s + 27 0.129842 6 C px 12 0.127412 2 C px + 42 0.126962 10 C px 35 -0.120164 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.440665D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197934 1 C py 27 0.192241 6 C px + 12 -0.182913 2 C px 42 -0.180609 10 C px + 23 -0.155428 5 H s 51 -0.145103 12 H s + 8 0.141827 1 C py 46 -0.132749 10 C px + 30 0.124232 6 C s 43 -0.121960 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.299200D-01 + MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210272 1 C pz 44 0.208894 10 C pz + 9 0.154432 1 C pz 48 0.154482 10 C pz + 38 -0.141876 9 H s 19 -0.140987 3 H s + 14 0.134012 2 C pz 21 0.133872 4 H s + 4 0.131471 1 C py 20 -0.130643 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.838741D-01 + MO Center= -7.2D-01, 2.5D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240787 1 C pz 44 -0.232863 10 C pz + 9 0.192689 1 C pz 48 -0.185682 10 C pz + 38 0.171773 9 H s 19 -0.166716 3 H s + 39 0.156626 9 H s 21 0.154728 4 H s + 20 -0.151248 3 H s 43 -0.151398 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.692276D-01 + MO Center= 6.7D-02, -4.7D-02, 4.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.250230 10 C px 46 0.197095 10 C px + 4 0.195396 1 C py 51 0.176551 12 H s + 23 -0.169976 5 H s 52 0.166289 12 H s + 24 -0.160890 5 H s 28 -0.155674 6 C py + 8 0.153681 1 C py 5 -0.123918 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.654220D-01 + MO Center= -1.0D-01, -3.7D-02, -1.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229874 2 C px 27 -0.209801 6 C px + 3 -0.204713 1 C px 42 -0.175929 10 C px + 7 -0.157664 1 C px 46 -0.150950 10 C px + 16 0.144501 2 C px 50 0.118713 11 H s + 22 0.115236 4 H s 31 -0.115726 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.341442D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227299 2 C py 43 -0.215826 10 C py + 3 -0.201770 1 C px 47 -0.168430 10 C py + 12 0.156579 2 C px 17 0.156344 2 C py + 4 -0.153887 1 C py 7 -0.154592 1 C px + 35 0.153638 7 H s 37 -0.154362 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.414870D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330203 6 C pz 29 0.304163 6 C pz + 18 0.269415 2 C pz 14 0.262574 2 C pz + 32 0.179969 6 C py 28 0.167183 6 C py + 13 0.156078 2 C py 17 0.153016 2 C py + 39 0.128700 9 H s 20 0.127974 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.525695D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554524 6 C pz 18 0.519876 2 C pz + 14 0.319855 2 C pz 17 0.312530 2 C py + 32 -0.305903 6 C py 29 -0.295662 6 C pz + 39 0.292414 9 H s 20 0.286789 3 H s + 22 -0.237918 4 H s 50 -0.225625 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.200756D-01 + MO Center= -2.0D-01, 4.4D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.250788 1 C s 45 1.228912 10 C s + 52 -0.694514 12 H s 24 -0.672463 5 H s + 30 0.656540 6 C s 22 -0.647709 4 H s + 50 -0.634837 11 H s 20 -0.627459 3 H s + 39 -0.613293 9 H s 37 -0.544396 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.583505D-01 + MO Center= -1.2D-01, 2.3D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.848652 12 H s 46 0.814399 10 C px + 24 -0.725880 5 H s 50 0.703383 11 H s + 22 0.657081 4 H s 39 0.656733 9 H s + 37 -0.581191 8 H s 20 0.566304 3 H s + 8 -0.489571 1 C py 31 0.449716 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.664810D-01 + MO Center= 4.7D-01, -5.7D-01, 4.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.045255 7 H s 37 -0.854867 8 H s + 32 0.672126 6 C py 24 0.597003 5 H s + 6 0.567398 1 C s 45 -0.568425 10 C s + 8 0.540574 1 C py 22 -0.448458 4 H s + 20 -0.434458 3 H s 50 0.380399 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.836366D-01 + MO Center= -6.0D-01, 5.7D-02, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.684601 1 C s 45 -1.567167 10 C s + 24 -0.902753 5 H s 20 -0.788261 3 H s + 39 0.782392 9 H s 52 0.752806 12 H s + 22 -0.703124 4 H s 50 0.704887 11 H s + 37 0.303901 8 H s 7 -0.296835 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.916195D-01 + MO Center= 6.3D-01, -3.7D-01, 9.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.516062 6 C s 35 -0.919523 7 H s + 37 -0.907746 8 H s 45 -0.828035 10 C s + 39 0.701205 9 H s 52 0.622263 12 H s + 24 0.578234 5 H s 6 -0.544710 1 C s + 20 0.490771 3 H s 22 -0.468090 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.994421D-01 + MO Center= -4.5D-01, -1.3D-01, 3.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.020271 6 C s 20 -0.915714 3 H s + 22 0.887859 4 H s 9 -0.870909 1 C pz + 50 0.742898 11 H s 35 -0.648032 7 H s + 48 -0.605895 10 C pz 39 -0.577717 9 H s + 37 -0.511517 8 H s 45 -0.476549 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.043825D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.084269 11 H s 39 1.050385 9 H s + 20 -0.913230 3 H s 22 0.881660 4 H s + 48 0.830363 10 C pz 9 -0.717127 1 C pz + 47 0.569542 10 C py 8 -0.416755 1 C py + 44 0.213419 10 C pz 46 -0.201593 10 C px + + Vector 25 Occ=0.000000D+00 E= 2.352212D-01 + MO Center= 2.7D-01, -6.2D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.092055 12 H s 24 1.009358 5 H s + 46 0.878225 10 C px 37 0.772092 8 H s + 35 -0.694721 7 H s 8 0.625408 1 C py + 22 -0.579558 4 H s 50 0.524700 11 H s + 7 -0.483463 1 C px 32 -0.473746 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.497110D-01 + MO Center= -2.5D-01, -5.1D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.852253 2 C s 6 -1.148675 1 C s + 45 -1.037534 10 C s 7 -0.945892 1 C px + 47 0.914653 10 C py 30 -0.686912 6 C s + 16 -0.606488 2 C px 8 -0.572502 1 C py + 48 -0.511126 10 C pz 18 -0.330852 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.452172D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.802417 2 C py 7 1.303231 1 C px + 16 1.268314 2 C px 32 -1.147727 6 C py + 6 1.124402 1 C s 37 1.119590 8 H s + 47 1.115435 10 C py 45 -1.108739 10 C s + 35 -1.082052 7 H s 18 -0.800060 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.353435D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.864076 6 C s 16 -2.585395 2 C px + 31 -2.394851 6 C px 15 -2.321231 2 C s + 18 -1.209434 2 C pz 17 1.198112 2 C py + 32 1.180422 6 C py 33 -1.096916 6 C pz + 8 -0.854637 1 C py 46 0.813559 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.491835D-01 + MO Center= -3.7D-01, 8.0D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.612149 10 C px 8 0.565186 1 C py + 42 0.465303 10 C px 4 -0.443075 1 C py + 9 -0.373053 1 C pz 23 0.369760 5 H s + 51 0.355876 12 H s 27 -0.310551 6 C px + 5 0.272107 1 C pz 47 -0.270800 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.912888D-01 + MO Center= -1.6D-01, -3.2D-01, 8.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.977176 1 C px 3 -0.632071 1 C px + 32 -0.610131 6 C py 47 0.523857 10 C py + 46 -0.437849 10 C px 16 0.430801 2 C px + 31 -0.407475 6 C px 48 -0.383284 10 C pz + 43 -0.347549 10 C py 34 -0.313732 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.009868D-01 + MO Center= 3.1D-01, -2.0D-01, 9.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.605332 10 C py 29 -0.577808 6 C pz + 9 0.552893 1 C pz 33 0.483717 6 C pz + 14 -0.425762 2 C pz 16 -0.350919 2 C px + 43 -0.344388 10 C py 7 -0.310383 1 C px + 48 0.299631 10 C pz 13 -0.283712 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.112493D-01 + MO Center= 7.8D-02, 2.0D-01, -7.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.792986 10 C py 16 0.769842 2 C px + 15 -0.695427 2 C s 48 0.658777 10 C pz + 8 0.605083 1 C py 7 0.582942 1 C px + 43 0.525553 10 C py 18 0.463672 2 C pz + 30 -0.465335 6 C s 3 -0.446082 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.676608D-01 + MO Center= -3.8D-01, 8.9D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.877367 1 C pz 48 -0.876922 10 C pz + 8 0.546238 1 C py 44 0.525881 10 C pz + 5 -0.512372 1 C pz 47 -0.499431 10 C py + 19 0.337631 3 H s 38 -0.337810 9 H s + 4 -0.330231 1 C py 21 -0.309512 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119802D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.822971 6 C pz 29 -0.720717 6 C pz + 32 0.493684 6 C py 28 -0.435618 6 C py + 18 -0.390366 2 C pz 14 0.378113 2 C pz + 17 -0.352810 2 C py 16 0.270459 2 C px + 48 -0.259031 10 C pz 13 0.257271 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.409668D-01 + MO Center= 1.1D-01, -2.0D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036576 2 C py 47 0.792902 10 C py + 13 -0.644365 2 C py 7 0.636017 1 C px + 16 0.576596 2 C px 48 -0.491585 10 C pz + 8 0.466298 1 C py 18 -0.447822 2 C pz + 34 0.440121 7 H s 23 0.380840 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.504497D-01 + MO Center= 1.1D+00, -6.2D-01, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670148 8 H s 31 0.651856 6 C px + 7 0.568371 1 C px 34 -0.537346 7 H s + 12 -0.514873 2 C px 30 0.488668 6 C s + 27 -0.463745 6 C px 46 0.347603 10 C px + 16 0.331317 2 C px 33 0.298791 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.985709D-01 + MO Center= -8.2D-02, 1.0D-02, 1.1D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.580968 2 C px 18 1.333259 2 C pz + 30 -1.328462 6 C s 9 -0.974536 1 C pz + 46 -0.958699 10 C px 6 0.770459 1 C s + 45 0.740400 10 C s 48 -0.634568 10 C pz + 8 0.582980 1 C py 24 0.560023 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.328307D-01 + MO Center= -1.4D-01, -1.2D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.050605 10 C pz 8 1.040781 1 C py + 16 0.960588 2 C px 17 -0.955233 2 C py + 9 0.909797 1 C pz 18 -0.823880 2 C pz + 46 -0.750558 10 C px 47 0.728267 10 C py + 50 -0.674997 11 H s 22 -0.664916 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.731697D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.954914 2 C px 30 -0.772975 6 C s + 18 0.534453 2 C pz 38 0.501386 9 H s + 19 0.493475 3 H s 21 0.484493 4 H s + 49 0.483582 11 H s 46 -0.479716 10 C px + 8 0.471737 1 C py 17 -0.469824 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.940563D-01 + MO Center= 1.3D-01, -1.2D-01, 2.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.316470 10 C px 17 -1.047642 2 C py + 8 0.907430 1 C py 16 -0.782760 2 C px + 52 -0.782368 12 H s 24 0.770116 5 H s + 9 -0.740875 1 C pz 6 -0.717255 1 C s + 35 0.712842 7 H s 37 -0.705964 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042715D+00 + MO Center= -6.7D-01, 2.1D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.719800 3 H s 18 0.692369 2 C pz + 39 0.649913 9 H s 50 -0.626352 11 H s + 19 -0.583849 3 H s 38 -0.574587 9 H s + 22 -0.544530 4 H s 49 0.536106 11 H s + 21 0.528137 4 H s 14 -0.385473 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052794D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.444926 6 C py 35 1.299539 7 H s + 37 -1.253070 8 H s 31 0.888250 6 C px + 46 -0.771570 10 C px 28 -0.720814 6 C py + 33 -0.596955 6 C pz 22 0.592848 4 H s + 8 -0.580174 1 C py 24 -0.515692 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077686D+00 + MO Center= -9.3D-01, 3.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.018156 3 H s 39 -1.018312 9 H s + 50 0.894420 11 H s 22 -0.878718 4 H s + 38 0.636163 9 H s 19 -0.620949 3 H s + 9 0.585765 1 C pz 48 -0.549909 10 C pz + 49 -0.528521 11 H s 21 0.519460 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087766D+00 + MO Center= -1.6D-01, -2.0D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.823042 5 H s 51 -0.708459 12 H s + 24 -0.641585 5 H s 32 -0.606525 6 C py + 52 0.502282 12 H s 17 -0.483873 2 C py + 31 -0.473170 6 C px 46 0.453812 10 C px + 16 -0.416240 2 C px 7 -0.412641 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.111000D+00 + MO Center= 3.9D-01, -1.1D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.939928 12 H s 24 0.916908 5 H s + 51 -0.799302 12 H s 23 -0.703991 5 H s + 31 0.688152 6 C px 37 -0.669008 8 H s + 35 -0.605535 7 H s 27 -0.420574 6 C px + 30 0.385484 6 C s 6 -0.371510 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147133D+00 + MO Center= -6.6D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.867639 12 H s 8 0.798542 1 C py + 47 0.787174 10 C py 24 0.747157 5 H s + 46 0.635883 10 C px 45 0.588531 10 C s + 6 -0.540875 1 C s 50 -0.516201 11 H s + 21 -0.502974 4 H s 49 0.500207 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167775D+00 + MO Center= 2.1D-01, -1.9D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.741846 2 C px 30 -1.661575 6 C s + 31 1.386435 6 C px 17 -1.356380 2 C py + 18 1.308637 2 C pz 15 0.714204 2 C s + 35 -0.710929 7 H s 37 -0.710014 8 H s + 6 0.693889 1 C s 45 0.692330 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424079D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.293250 6 C s 26 -1.248973 6 C s + 11 -0.930780 2 C s 15 0.905603 2 C s + 16 -0.811562 2 C px 37 -0.617402 8 H s + 35 -0.593875 7 H s 41 -0.544302 10 C s + 2 -0.539967 1 C s 45 0.530311 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510198D+00 + MO Center= 6.3D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.085999 2 C py 32 -2.212103 6 C py + 16 2.196773 2 C px 45 -1.443039 10 C s + 31 -1.399407 6 C px 6 1.337113 1 C s + 18 -1.340988 2 C pz 33 0.987294 6 C pz + 7 0.857774 1 C px 35 -0.771296 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742357D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.720404 6 C s 6 -1.975472 1 C s + 45 -1.847541 10 C s 15 -1.782656 2 C s + 16 -1.751520 2 C px 26 -1.308914 6 C s + 41 0.964844 10 C s 2 0.925023 1 C s + 31 -0.895170 6 C px 11 0.714334 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911000D+00 + MO Center= 4.7D-02, -7.2D-02, 2.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940762 2 C s 45 -2.760430 10 C s + 6 -2.606977 1 C s 30 -2.181873 6 C s + 11 -1.625530 2 C s 41 0.978112 10 C s + 2 0.927345 1 C s 7 -0.598861 1 C px + 31 0.565843 6 C px 52 0.499483 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035000D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.116613 1 C s 45 -3.958793 10 C s + 17 2.185445 2 C py 16 1.612053 2 C px + 2 -1.518739 1 C s 41 1.466212 10 C s + 18 -0.949879 2 C pz 32 -0.866396 6 C py + 7 0.760619 1 C px 47 0.702609 10 C py + + + center of mass + -------------- + x = 0.16096849 y = -0.23542569 z = 0.09197439 + + moments of inertia (a.u.) + ------------------ + 215.022872406586 -22.189474232345 -23.456780806839 + -22.189474232345 251.295554443778 78.661240372354 + -23.456780806839 78.661240372354 341.582794773041 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157653 -2.082170 -2.082170 4.006688 + 1 0 1 0 0.059555 3.528178 3.528178 -6.996801 + 1 0 0 1 -0.114864 -1.151404 -1.151404 2.187944 + + 2 2 0 0 -19.094674 -71.143005 -71.143005 123.191335 + 2 1 1 0 0.255210 -6.828724 -6.828724 13.912658 + 2 1 0 1 0.154848 -7.107418 -7.107418 14.369685 + 2 0 2 0 -19.371309 -60.873998 -60.873998 102.376688 + 2 0 1 1 -0.795058 24.675941 24.675941 -50.146940 + 2 0 0 2 -20.435164 -31.894746 -31.894746 43.354329 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252379 -1.556520 0.365436 0.000403 0.000603 0.000285 + 2 C 0.314646 -0.303553 0.218534 -0.000963 -0.000004 0.000832 + 3 H -2.897887 -2.018643 -1.551074 0.001208 0.000935 0.000387 + 4 H -3.660945 -0.273252 1.186852 -0.000658 0.000036 -0.000743 + 5 H -2.197817 -3.295139 1.480247 -0.000118 0.000170 -0.000334 + 6 C 2.412633 -1.314831 1.187029 -0.000781 0.000244 0.000887 + 7 H 2.431546 -3.117251 2.171101 0.001844 -0.001243 -0.000387 + 8 H 4.226605 -0.382640 0.961475 -0.000472 0.000045 -0.001102 + 9 H -0.130164 1.760572 -3.255659 0.000254 -0.000488 0.000322 + 10 C 0.362700 2.142320 -1.275243 -0.000106 -0.000530 0.000947 + 11 H -1.021164 3.505866 -0.551796 0.000514 0.000530 -0.001167 + 12 H 2.230917 3.019190 -1.227736 -0.001125 -0.000299 0.000073 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 6 energy= -156.372839 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 102.6 + Time prior to 1st pass: 102.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3729934589 -2.76D+02 1.47D-04 6.07D-05 102.7 + d= 0,ls=0.0,diis 2 -156.3730024131 -8.95D-06 6.94D-05 6.23D-06 102.7 + d= 0,ls=0.0,diis 3 -156.3730027081 -2.95D-07 3.71D-05 3.93D-06 102.8 + d= 0,ls=0.0,diis 4 -156.3730032028 -4.95D-07 7.16D-06 2.13D-07 102.8 + + + Total DFT energy = -156.373003202756 + One electron energy = -444.670101480903 + Coulomb energy = 193.600908425767 + Exchange-Corr. energy = -24.590569799615 + Nuclear repulsion energy = 119.286759651994 + + Numeric. integr. density = 31.999994281941 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013001D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985521 2 C s 11 0.109956 2 C s + 15 -0.094876 2 C s 30 0.032962 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011289D+01 + MO Center= -8.8D-01, -3.9D-01, -1.0D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.870284 1 C s 40 -0.464596 10 C s + 2 0.100407 1 C s 6 -0.087294 1 C s + 41 -0.055011 10 C s 45 0.051452 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011227D+01 + MO Center= -1.1D-01, 7.0D-01, -4.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.869701 10 C s 1 0.463535 1 C s + 41 0.098143 10 C s 45 -0.079239 10 C s + 2 0.050907 1 C s 6 -0.037662 1 C s + 10 0.026540 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010182D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985074 6 C s 26 0.106417 6 C s + 30 -0.080860 6 C s 15 0.025106 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.031443D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333232 2 C s 6 0.240800 1 C s + 45 0.238866 10 C s 30 0.198064 6 C s + 11 0.171712 2 C s 10 -0.162047 2 C s + 26 0.113055 6 C s 25 -0.102399 6 C s + 1 -0.099866 1 C s 40 -0.099996 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902592D-01 + MO Center= -4.9D-01, 5.5D-02, -1.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.480008 1 C s 45 -0.442425 10 C s + 1 -0.157324 1 C s 2 0.148782 1 C s + 40 0.144899 10 C s 41 -0.136746 10 C s + 13 -0.104470 2 C py 23 0.095832 5 H s + 51 -0.090701 12 H s 19 0.088892 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787254D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416433 6 C s 45 -0.321661 10 C s + 6 -0.259252 1 C s 26 0.172841 6 C s + 25 -0.163901 6 C s 12 0.157422 2 C px + 40 0.105034 10 C s 41 -0.100830 10 C s + 34 0.095252 7 H s 36 0.094214 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.209043D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463506 2 C s 30 -0.282738 6 C s + 6 -0.188540 1 C s 45 -0.184474 10 C s + 27 -0.177832 6 C px 3 0.140503 1 C px + 43 -0.140162 10 C py 11 0.138741 2 C s + 10 -0.134424 2 C s 34 -0.127602 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514630D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218510 6 C py 3 -0.175148 1 C px + 13 0.157876 2 C py 34 -0.148093 7 H s + 32 0.141096 6 C py 36 0.138246 8 H s + 27 0.133678 6 C px 12 0.124328 2 C px + 42 0.124178 10 C px 35 -0.119331 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.439890D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197690 1 C py 27 0.189799 6 C px + 12 -0.185602 2 C px 42 -0.183546 10 C px + 23 -0.154536 5 H s 51 -0.146230 12 H s + 8 0.141552 1 C py 46 -0.134885 10 C px + 30 0.124757 6 C s 16 -0.122468 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.299621D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210923 1 C pz 44 0.210228 10 C pz + 9 0.155050 1 C pz 48 0.155380 10 C pz + 38 -0.140772 9 H s 19 -0.139813 3 H s + 14 0.134418 2 C pz 21 0.134693 4 H s + 49 0.132596 11 H s 4 0.130071 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.839761D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240043 1 C pz 44 -0.233957 10 C pz + 9 0.192098 1 C pz 48 -0.186795 10 C pz + 38 0.169173 9 H s 19 -0.165423 3 H s + 21 0.156785 4 H s 39 0.154093 9 H s + 49 -0.153402 11 H s 20 -0.150136 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.691727D-01 + MO Center= 5.7D-02, -7.5D-02, 4.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.247208 10 C px 4 0.195808 1 C py + 46 0.194593 10 C px 51 0.175398 12 H s + 23 -0.172009 5 H s 52 0.165340 12 H s + 24 -0.162774 5 H s 8 0.154286 1 C py + 28 -0.154465 6 C py 5 -0.127215 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.652398D-01 + MO Center= -8.8D-02, -2.6D-02, -2.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229465 2 C px 27 -0.207552 6 C px + 3 -0.204045 1 C px 42 -0.179241 10 C px + 7 -0.157306 1 C px 46 -0.153603 10 C px + 16 0.144317 2 C px 50 0.117155 11 H s + 31 -0.114236 6 C px 22 0.112944 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.342687D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227445 2 C py 43 -0.217576 10 C py + 3 -0.202572 1 C px 47 -0.169847 10 C py + 12 0.156745 2 C px 17 0.156525 2 C py + 7 -0.155154 1 C px 35 0.153706 7 H s + 37 -0.154182 8 H s 4 -0.152649 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.415576D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328120 6 C pz 29 0.302416 6 C pz + 18 0.268228 2 C pz 14 0.262681 2 C pz + 32 0.182420 6 C py 28 0.169162 6 C py + 13 0.155830 2 C py 17 0.153798 2 C py + 20 0.127356 3 H s 39 0.127926 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.540928D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.552122 6 C pz 18 0.521245 2 C pz + 14 0.319579 2 C pz 17 0.311820 2 C py + 32 -0.309794 6 C py 29 -0.294908 6 C pz + 39 0.284605 9 H s 20 0.280440 3 H s + 22 -0.244253 4 H s 50 -0.234707 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.200485D-01 + MO Center= -2.0D-01, 3.6D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.247770 1 C s 45 1.230367 10 C s + 52 -0.694712 12 H s 24 -0.676343 5 H s + 30 0.658898 6 C s 22 -0.642063 4 H s + 50 -0.631390 11 H s 20 -0.627212 3 H s + 39 -0.615791 9 H s 37 -0.541335 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581732D-01 + MO Center= -1.4D-01, 2.0D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.837800 12 H s 46 0.811963 10 C px + 24 -0.735768 5 H s 50 0.694320 11 H s + 39 0.663627 9 H s 22 0.652061 4 H s + 20 0.585720 3 H s 37 -0.561464 8 H s + 8 -0.497748 1 C py 7 0.445133 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.663944D-01 + MO Center= 5.0D-01, -5.4D-01, 3.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.030420 7 H s 37 -0.875374 8 H s + 32 0.667967 6 C py 24 0.587074 5 H s + 6 0.561244 1 C s 45 -0.562523 10 C s + 8 0.536031 1 C py 22 -0.435169 4 H s + 20 -0.426524 3 H s 52 -0.398743 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.835545D-01 + MO Center= -5.9D-01, 8.5D-02, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.678817 1 C s 45 -1.582041 10 C s + 24 -0.885004 5 H s 20 -0.776755 3 H s + 39 0.778407 9 H s 52 0.765151 12 H s + 22 -0.723001 4 H s 50 0.714137 11 H s + 7 -0.302701 1 C px 47 -0.293303 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.926058D-01 + MO Center= 7.2D-01, -4.3D-01, 1.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.587237 6 C s 35 -0.960979 7 H s + 37 -0.937386 8 H s 45 -0.823170 10 C s + 52 0.641771 12 H s 39 0.634201 9 H s + 24 0.608854 5 H s 6 -0.596968 1 C s + 20 0.460488 3 H s 22 -0.411340 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.987978D-01 + MO Center= -4.9D-01, -8.7D-03, -3.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.926331 6 C s 20 0.896236 3 H s + 22 -0.889896 4 H s 9 0.855747 1 C pz + 50 -0.806600 11 H s 48 0.668343 10 C pz + 39 0.661653 9 H s 35 0.583880 7 H s + 37 0.474499 8 H s 45 0.435193 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.042569D-01 + MO Center= -8.3D-01, 4.6D-01, -5.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.056541 11 H s 39 -1.033925 9 H s + 20 0.944717 3 H s 22 -0.917757 4 H s + 48 -0.819896 10 C pz 9 0.747679 1 C pz + 47 -0.542822 10 C py 8 0.434780 1 C py + 44 -0.211043 10 C pz 5 0.195511 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.353447D-01 + MO Center= 2.6D-01, -9.1D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.086301 12 H s 24 1.019004 5 H s + 46 0.880030 10 C px 37 0.769505 8 H s + 35 -0.704559 7 H s 8 0.613887 1 C py + 22 -0.557046 4 H s 50 0.516205 11 H s + 7 -0.498518 1 C px 32 -0.478305 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.496401D-01 + MO Center= -2.5D-01, 2.6D-05, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.853126 2 C s 6 -1.139590 1 C s + 45 -1.048114 10 C s 7 -0.935317 1 C px + 47 0.922176 10 C py 30 -0.685752 6 C s + 16 -0.605664 2 C px 8 -0.582790 1 C py + 48 -0.512130 10 C pz 18 -0.320919 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.451978D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.806530 2 C py 7 1.304782 1 C px + 16 1.269166 2 C px 32 -1.147438 6 C py + 6 1.126672 1 C s 37 1.116467 8 H s + 45 -1.113517 10 C s 47 1.115936 10 C py + 35 -1.086231 7 H s 18 -0.800041 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.358480D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.861735 6 C s 16 -2.575721 2 C px + 31 -2.392336 6 C px 15 -2.323679 2 C s + 18 -1.221168 2 C pz 17 1.199650 2 C py + 32 1.168132 6 C py 33 -1.117694 6 C pz + 8 -0.851469 1 C py 46 0.814134 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490578D-01 + MO Center= -3.7D-01, 8.3D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.617716 10 C px 8 0.570074 1 C py + 42 0.467920 10 C px 4 -0.446357 1 C py + 9 -0.369025 1 C pz 23 0.368168 5 H s + 51 0.357356 12 H s 27 -0.305087 6 C px + 5 0.271074 1 C pz 47 -0.267811 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.916042D-01 + MO Center= -1.3D-01, -2.8D-01, 7.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.958559 1 C px 3 -0.617812 1 C px + 32 -0.607789 6 C py 47 0.552692 10 C py + 46 -0.426872 10 C px 31 -0.411254 6 C px + 16 0.400393 2 C px 48 -0.395852 10 C pz + 43 -0.366474 10 C py 17 0.314230 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014466D-01 + MO Center= 3.2D-01, -2.4D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.574698 6 C pz 9 0.545107 1 C pz + 47 0.533199 10 C py 33 0.485726 6 C pz + 14 -0.441583 2 C pz 48 0.352696 10 C pz + 43 -0.300382 10 C py 13 -0.287690 2 C py + 16 -0.286502 2 C px 7 -0.284999 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.108781D-01 + MO Center= 3.9D-02, 1.8D-01, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.820953 10 C py 16 0.807531 2 C px + 15 -0.706765 2 C s 7 0.628101 1 C px + 48 0.627016 10 C pz 8 0.602302 1 C py + 43 0.540184 10 C py 30 -0.484363 6 C s + 3 -0.476142 1 C px 18 0.467553 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678110D-01 + MO Center= -3.8D-01, 8.4D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.881198 1 C pz 48 -0.878365 10 C pz + 8 0.540680 1 C py 44 0.523132 10 C pz + 5 -0.514215 1 C pz 47 -0.505870 10 C py + 19 0.334094 3 H s 38 -0.333099 9 H s + 4 -0.323850 1 C py 21 -0.313570 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124721D-01 + MO Center= 7.1D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.827577 6 C pz 29 -0.722029 6 C pz + 32 0.494467 6 C py 28 -0.434064 6 C py + 18 -0.422215 2 C pz 14 0.392097 2 C pz + 17 -0.340963 2 C py 13 0.256373 2 C py + 38 -0.251663 9 H s 19 -0.244724 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.415746D-01 + MO Center= 8.3D-02, -1.7D-01, 8.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036443 2 C py 47 0.799775 10 C py + 7 0.646935 1 C px 13 -0.642104 2 C py + 16 0.600884 2 C px 48 -0.484962 10 C pz + 8 0.478099 1 C py 18 -0.451902 2 C pz + 34 0.418839 7 H s 23 0.384083 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.500400D-01 + MO Center= 1.2D+00, -6.4D-01, 5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.673620 8 H s 31 0.655927 6 C px + 7 0.549368 1 C px 34 -0.551800 7 H s + 12 -0.503762 2 C px 30 0.496093 6 C s + 27 -0.466841 6 C px 46 0.344028 10 C px + 16 0.308275 2 C px 33 0.301797 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.994744D-01 + MO Center= -9.2D-02, 6.8D-03, -1.6D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.666714 2 C px 30 -1.390888 6 C s + 18 1.248017 2 C pz 46 -1.028597 10 C px + 9 -0.909494 1 C pz 6 0.791315 1 C s + 45 0.761851 10 C s 8 0.656527 1 C py + 24 0.579009 5 H s 52 0.568185 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.315649D-01 + MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.111073 10 C pz 9 0.998287 1 C pz + 8 0.977689 1 C py 18 -0.937705 2 C pz + 17 -0.919322 2 C py 16 0.810975 2 C px + 47 0.738330 10 C py 46 -0.647267 10 C px + 50 -0.649076 11 H s 22 -0.639821 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.729938D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.954572 2 C px 30 -0.769989 6 C s + 18 0.520335 2 C pz 38 0.500283 9 H s + 19 0.492863 3 H s 21 0.485994 4 H s + 46 -0.484639 10 C px 49 0.485947 11 H s + 8 0.468112 1 C py 17 -0.469936 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.939096D-01 + MO Center= 1.3D-01, -1.2D-01, 2.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.320002 10 C px 17 -1.049513 2 C py + 8 0.916753 1 C py 52 -0.779117 12 H s + 16 -0.773480 2 C px 24 0.770318 5 H s + 9 -0.729732 1 C pz 6 -0.715109 1 C s + 35 0.709598 7 H s 37 -0.704741 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043146D+00 + MO Center= -7.0D-01, 2.2D-01, -4.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.709955 3 H s 18 0.689235 2 C pz + 39 0.645518 9 H s 50 -0.629691 11 H s + 19 -0.583996 3 H s 22 -0.577644 4 H s + 38 -0.571335 9 H s 21 0.541754 4 H s + 49 0.543079 11 H s 14 -0.385667 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052826D+00 + MO Center= 8.8D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.452508 6 C py 35 1.307505 7 H s + 37 -1.272473 8 H s 31 0.917928 6 C px + 46 -0.769267 10 C px 28 -0.723860 6 C py + 33 -0.610429 6 C pz 8 -0.573634 1 C py + 22 0.546237 4 H s 24 -0.515793 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077593D+00 + MO Center= -9.5D-01, 3.4D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.005952 3 H s 39 -1.008807 9 H s + 50 0.913305 11 H s 22 -0.898760 4 H s + 38 0.627358 9 H s 19 -0.612611 3 H s + 9 0.588910 1 C pz 48 -0.561297 10 C pz + 49 -0.545067 11 H s 21 0.534899 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087197D+00 + MO Center= -1.4D-01, -1.6D-01, 8.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.809597 5 H s 51 -0.727452 12 H s + 24 -0.626861 5 H s 32 -0.594254 6 C py + 52 0.526079 12 H s 17 -0.492988 2 C py + 31 -0.453586 6 C px 46 0.449211 10 C px + 16 -0.411581 2 C px 7 -0.400908 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110702D+00 + MO Center= 3.6D-01, -1.5D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.939670 12 H s 24 0.929241 5 H s + 51 -0.789489 12 H s 23 -0.723229 5 H s + 31 0.681414 6 C px 37 -0.660503 8 H s + 35 -0.603995 7 H s 27 -0.418112 6 C px + 30 0.386922 6 C s 6 -0.358402 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146413D+00 + MO Center= -6.6D-01, 3.3D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.863330 12 H s 8 0.799312 1 C py + 47 0.774058 10 C py 24 0.759161 5 H s + 46 0.639067 10 C px 45 0.580354 10 C s + 6 -0.544414 1 C s 50 -0.502244 11 H s + 21 -0.497042 4 H s 49 0.495759 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167561D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.742116 2 C px 30 -1.659402 6 C s + 31 1.391023 6 C px 17 -1.347391 2 C py + 18 1.323065 2 C pz 35 -0.718312 7 H s + 15 0.713440 2 C s 37 -0.716827 8 H s + 45 0.692233 10 C s 6 0.688157 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423752D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291182 6 C s 26 -1.248392 6 C s + 11 -0.931095 2 C s 15 0.906348 2 C s + 16 -0.806824 2 C px 37 -0.615330 8 H s + 35 -0.596235 7 H s 41 -0.543856 10 C s + 2 -0.540644 1 C s 45 0.526399 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511785D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.092663 2 C py 32 -2.204564 6 C py + 16 2.192503 2 C px 45 -1.428975 10 C s + 31 -1.420578 6 C px 6 1.345038 1 C s + 18 -1.348046 2 C pz 33 0.983354 6 C pz + 7 0.863095 1 C px 35 -0.764570 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742244D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.726390 6 C s 6 -1.959072 1 C s + 45 -1.856851 10 C s 15 -1.788202 2 C s + 16 -1.731008 2 C px 26 -1.310858 6 C s + 41 0.960187 10 C s 2 0.927005 1 C s + 31 -0.909991 6 C px 18 -0.726737 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911577D+00 + MO Center= 4.5D-02, -7.9D-02, 2.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.942004 2 C s 45 -2.745969 10 C s + 6 -2.625673 1 C s 30 -2.181963 6 C s + 11 -1.624278 2 C s 41 0.973925 10 C s + 2 0.935348 1 C s 7 -0.601848 1 C px + 31 0.569606 6 C px 52 0.501213 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035335D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.109415 1 C s 45 -3.983945 10 C s + 17 2.206003 2 C py 16 1.611873 2 C px + 2 -1.512658 1 C s 41 1.471283 10 C s + 18 -0.960435 2 C pz 32 -0.870465 6 C py + 7 0.761426 1 C px 47 0.709429 10 C py + + + center of mass + -------------- + x = 0.16243489 y = -0.23754317 z = 0.08824127 + + moments of inertia (a.u.) + ------------------ + 215.436243847621 -22.373976605831 -23.649906078022 + -22.373976605831 251.082431195553 78.760048640838 + -23.649906078022 78.760048640838 341.438544721040 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158927 -2.101450 -2.101450 4.043972 + 1 0 1 0 0.064118 3.558914 3.558914 -7.053709 + 1 0 0 1 -0.106070 -1.107602 -1.107602 2.109134 + + 2 2 0 0 -19.101512 -71.025540 -71.025540 122.949568 + 2 1 1 0 0.268550 -6.881229 -6.881229 14.031007 + 2 1 0 1 0.169764 -7.165806 -7.165806 14.501375 + 2 0 2 0 -19.384303 -60.962060 -60.962060 102.539818 + 2 0 1 1 -0.797191 24.700958 24.700958 -50.199107 + 2 0 0 2 -20.416757 -31.948692 -31.948692 43.480627 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.247988 -1.562387 0.361745 0.000471 0.000546 0.000181 + 2 C 0.318568 -0.309073 0.203721 -0.000953 0.000021 0.000543 + 3 H -2.920315 -2.008620 -1.549358 0.000944 0.000759 0.000360 + 4 H -3.642975 -0.284421 1.214117 -0.000452 0.000044 -0.000613 + 5 H -2.181761 -3.309763 1.462362 -0.000082 0.000174 -0.000303 + 6 C 2.412274 -1.314254 1.187375 -0.000695 0.000211 0.000627 + 7 H 2.418356 -3.108943 2.185094 0.001513 -0.001007 -0.000211 + 8 H 4.228186 -0.381844 0.978539 -0.000346 0.000062 -0.000836 + 9 H -0.175017 1.783623 -3.251993 0.000261 -0.000406 0.000157 + 10 C 0.362242 2.142823 -1.278899 -0.000099 -0.000519 0.000849 + 11 H -0.992808 3.512224 -0.511914 0.000478 0.000408 -0.000829 + 12 H 2.239723 3.001382 -1.261362 -0.001040 -0.000293 0.000075 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 7 energy= -156.373003 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 103.1 + Time prior to 1st pass: 103.1 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3731210961 -2.76D+02 1.30D-04 4.73D-05 103.1 + d= 0,ls=0.0,diis 2 -156.3731290505 -7.95D-06 5.76D-05 4.05D-06 103.1 + d= 0,ls=0.0,diis 3 -156.3731292331 -1.83D-07 3.09D-05 2.77D-06 103.2 + d= 0,ls=0.0,diis 4 -156.3731295870 -3.54D-07 5.51D-06 1.02D-07 103.2 + + + Total DFT energy = -156.373129586979 + One electron energy = -444.654654928102 + Coulomb energy = 193.593161301179 + Exchange-Corr. energy = -24.590389420768 + Nuclear repulsion energy = 119.278753460711 + + Numeric. integr. density = 31.999994801764 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012998D+01 + MO Center= 1.7D-01, -1.7D-01, 9.9D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985517 2 C s 11 0.109953 2 C s + 15 -0.094884 2 C s 30 0.033015 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011291D+01 + MO Center= -7.9D-01, -2.7D-01, -5.9D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.834072 1 C s 40 -0.526923 10 C s + 2 0.096399 1 C s 6 -0.084244 1 C s + 41 -0.062028 10 C s 45 0.057103 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011235D+01 + MO Center= -2.0D-01, 5.7D-01, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.833418 10 C s 1 0.525907 1 C s + 41 0.093871 10 C s 45 -0.075371 10 C s + 2 0.058112 1 C s 6 -0.043881 1 C s + 10 0.027295 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010177D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985078 6 C s 26 0.106421 6 C s + 30 -0.080887 6 C s 15 0.025120 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.030972D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333174 2 C s 6 0.240415 1 C s + 45 0.239024 10 C s 30 0.198315 6 C s + 11 0.171770 2 C s 10 -0.162072 2 C s + 26 0.113235 6 C s 25 -0.102564 6 C s + 1 -0.099799 1 C s 40 -0.099893 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902742D-01 + MO Center= -4.8D-01, 7.5D-02, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.475246 1 C s 45 -0.447947 10 C s + 1 -0.155762 1 C s 2 0.147288 1 C s + 40 0.146740 10 C s 41 -0.138549 10 C s + 13 -0.106194 2 C py 23 0.095173 5 H s + 51 -0.091471 12 H s 19 0.087747 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786639D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416706 6 C s 45 -0.313702 10 C s + 6 -0.268443 1 C s 26 0.172927 6 C s + 25 -0.163989 6 C s 12 0.158637 2 C px + 40 0.102483 10 C s 41 -0.098446 10 C s + 34 0.095236 7 H s 36 0.094472 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.208741D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463578 2 C s 30 -0.282748 6 C s + 6 -0.187922 1 C s 45 -0.184990 10 C s + 27 -0.177334 6 C px 3 0.140213 1 C px + 43 -0.140377 10 C py 11 0.138784 2 C s + 10 -0.134452 2 C s 34 -0.127245 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.515658D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.216606 6 C py 3 -0.174750 1 C px + 13 0.159315 2 C py 34 -0.146772 7 H s + 32 0.139885 6 C py 36 0.139895 8 H s + 27 0.137968 6 C px 12 0.121054 2 C px + 42 0.121109 10 C px 35 -0.118408 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.438543D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197181 1 C py 12 -0.188344 2 C px + 27 0.187079 6 C px 42 -0.186811 10 C px + 23 -0.153425 5 H s 51 -0.147483 12 H s + 8 0.141123 1 C py 46 -0.137268 10 C px + 16 -0.124435 2 C px 30 0.124970 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.299244D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.211653 1 C pz 44 0.211337 10 C pz + 9 0.155747 1 C pz 48 0.156127 10 C pz + 38 -0.139621 9 H s 19 -0.138723 3 H s + 21 0.135553 4 H s 14 0.134804 2 C pz + 49 0.134170 11 H s 4 0.128766 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.840622D-01 + MO Center= -7.3D-01, 2.6D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.239128 1 C pz 44 -0.235051 10 C pz + 9 0.191389 1 C pz 48 -0.187871 10 C pz + 38 0.166671 9 H s 19 -0.164004 3 H s + 21 0.158713 4 H s 49 -0.156282 11 H s + 39 0.151705 9 H s 20 -0.148914 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.691284D-01 + MO Center= 5.2D-02, -9.3D-02, 3.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245293 10 C px 4 0.195882 1 C py + 46 0.193048 10 C px 51 0.174669 12 H s + 23 -0.173337 5 H s 24 -0.164008 5 H s + 52 0.164815 12 H s 8 0.154508 1 C py + 28 -0.153935 6 C py 5 -0.129760 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.650541D-01 + MO Center= -8.2D-02, -2.4D-02, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.228776 2 C px 27 -0.205828 6 C px + 3 -0.203772 1 C px 42 -0.180594 10 C px + 7 -0.157298 1 C px 46 -0.154684 10 C px + 16 0.143924 2 C px 50 0.115079 11 H s + 31 -0.113178 6 C px 22 0.111139 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.343994D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227432 2 C py 43 -0.219144 10 C py + 3 -0.203464 1 C px 47 -0.171123 10 C py + 12 0.157119 2 C px 17 0.156628 2 C py + 7 -0.155784 1 C px 35 0.153726 7 H s + 37 -0.153974 8 H s 4 -0.151350 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416167D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325831 6 C pz 29 0.300490 6 C pz + 18 0.266926 2 C pz 14 0.262680 2 C pz + 32 0.185059 6 C py 28 0.171343 6 C py + 13 0.155724 2 C py 17 0.154755 2 C py + 20 0.126667 3 H s 39 0.127138 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.552998D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.549376 6 C pz 18 0.522342 2 C pz + 14 0.319141 2 C pz 32 -0.313940 6 C py + 17 0.311339 2 C py 29 -0.293935 6 C pz + 39 0.276698 9 H s 20 0.273702 3 H s + 22 -0.250357 4 H s 50 -0.243477 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.200360D-01 + MO Center= -1.9D-01, 2.8D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244654 1 C s 45 1.232258 10 C s + 52 -0.695070 12 H s 24 -0.681547 5 H s + 30 0.660451 6 C s 22 -0.635723 4 H s + 20 -0.626362 3 H s 50 -0.628133 11 H s + 39 -0.617918 9 H s 37 -0.537265 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580755D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.824308 12 H s 46 -0.806813 10 C px + 24 0.748506 5 H s 50 -0.683685 11 H s + 39 -0.667443 9 H s 22 -0.651448 4 H s + 20 -0.606910 3 H s 37 0.534360 8 H s + 8 0.509202 1 C py 7 -0.444497 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.662877D-01 + MO Center= 5.3D-01, -5.0D-01, 3.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.011249 7 H s 37 -0.899100 8 H s + 32 0.661280 6 C py 24 0.570937 5 H s + 6 0.555523 1 C s 45 -0.556298 10 C s + 8 0.527358 1 C py 52 -0.429297 12 H s + 20 -0.415900 3 H s 22 -0.417841 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.834134D-01 + MO Center= -5.9D-01, 1.2D-01, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.669377 1 C s 45 -1.598819 10 C s + 24 -0.864491 5 H s 52 0.779450 12 H s + 39 0.773616 9 H s 20 -0.766960 3 H s + 22 -0.739272 4 H s 50 0.725049 11 H s + 7 -0.307718 1 C px 47 -0.300270 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.935029D-01 + MO Center= 8.7D-01, -5.1D-01, 2.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.682873 6 C s 35 -1.013900 7 H s + 37 -0.986031 8 H s 45 -0.828268 10 C s + 52 0.669966 12 H s 6 -0.664715 1 C s + 24 0.647331 5 H s 39 0.532465 9 H s + 20 0.397447 3 H s 8 0.366623 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.982290D-01 + MO Center= -6.0D-01, 1.2D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.911537 4 H s 20 0.899265 3 H s + 50 -0.864752 11 H s 9 0.853877 1 C pz + 30 -0.756803 6 C s 39 0.754318 9 H s + 48 0.731829 10 C pz 35 0.474005 7 H s + 47 0.441986 10 C py 8 0.410778 1 C py + + Vector 24 Occ=0.000000D+00 E= 2.040782D-01 + MO Center= -8.7D-01, 4.2D-01, -5.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.033804 11 H s 39 -1.019025 9 H s + 20 0.966001 3 H s 22 -0.945375 4 H s + 48 -0.811574 10 C pz 9 0.769230 1 C pz + 47 -0.519533 10 C py 8 0.449385 1 C py + 44 -0.209307 10 C pz 5 0.200621 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354350D-01 + MO Center= 2.6D-01, -1.2D-01, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.077691 12 H s 24 1.028962 5 H s + 46 0.879927 10 C px 37 0.765320 8 H s + 35 -0.717369 7 H s 8 0.602221 1 C py + 22 -0.535441 4 H s 7 -0.515075 1 C px + 50 0.506924 11 H s 32 -0.482900 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.495031D-01 + MO Center= -2.4D-01, 6.6D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.852464 2 C s 6 -1.125685 1 C s + 45 -1.059044 10 C s 47 0.929107 10 C py + 7 -0.922966 1 C px 30 -0.687742 6 C s + 16 -0.602106 2 C px 8 -0.592736 1 C py + 48 -0.514077 10 C pz 18 -0.311103 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.451828D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.810002 2 C py 7 1.306028 1 C px + 16 1.269923 2 C px 32 -1.146076 6 C py + 6 1.127830 1 C s 37 1.113064 8 H s + 45 -1.118224 10 C s 47 1.115783 10 C py + 35 -1.091339 7 H s 18 -0.800719 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.362250D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.858940 6 C s 16 -2.563082 2 C px + 31 -2.387671 6 C px 15 -2.327227 2 C s + 18 -1.234448 2 C pz 17 1.201804 2 C py + 32 1.156219 6 C py 33 -1.139971 6 C pz + 8 -0.846794 1 C py 46 0.814173 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489095D-01 + MO Center= -3.8D-01, 8.7D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623301 10 C px 8 0.574826 1 C py + 42 0.470138 10 C px 4 -0.449876 1 C py + 9 -0.364945 1 C pz 23 0.366314 5 H s + 51 0.358733 12 H s 27 -0.299189 6 C px + 5 0.270142 1 C pz 15 -0.263780 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.919244D-01 + MO Center= -9.5D-02, -2.3D-01, 5.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.937069 1 C px 32 -0.606203 6 C py + 3 -0.600476 1 C px 47 0.584602 10 C py + 31 -0.416175 6 C px 46 -0.413943 10 C px + 48 -0.412856 10 C pz 43 -0.387479 10 C py + 16 0.365675 2 C px 17 0.334679 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017555D-01 + MO Center= 3.4D-01, -2.6D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.565624 6 C pz 9 0.533372 1 C pz + 33 0.485840 6 C pz 14 -0.456495 2 C pz + 47 0.451559 10 C py 48 0.408995 10 C pz + 13 -0.289621 2 C py 5 -0.267882 1 C pz + 32 0.267998 6 C py 28 -0.262089 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.106013D-01 + MO Center= -8.3D-03, 1.4D-01, -9.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.844495 2 C px 47 -0.844024 10 C py + 15 -0.715988 2 C s 7 0.680239 1 C px + 8 0.594727 1 C py 48 0.583745 10 C pz + 43 0.551181 10 C py 3 -0.510135 1 C px + 30 -0.501913 6 C s 18 0.467955 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679756D-01 + MO Center= -3.7D-01, 8.0D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883523 1 C pz 48 -0.880152 10 C pz + 8 0.535070 1 C py 44 0.520570 10 C pz + 5 -0.515413 1 C pz 47 -0.511910 10 C py + 19 0.329982 3 H s 38 -0.328822 9 H s + 4 -0.317529 1 C py 21 -0.317036 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.128003D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.831068 6 C pz 29 -0.723389 6 C pz + 32 0.495200 6 C py 18 -0.451662 2 C pz + 28 -0.432830 6 C py 14 0.403732 2 C pz + 17 -0.327065 2 C py 13 0.254533 2 C py + 38 -0.249907 9 H s 19 -0.243644 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.421459D-01 + MO Center= 3.7D-02, -1.4D-01, 4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.039735 2 C py 47 0.807110 10 C py + 7 0.670822 1 C px 13 -0.638019 2 C py + 16 0.635427 2 C px 8 0.491511 1 C py + 48 -0.477380 10 C pz 18 -0.457036 2 C pz + 23 0.389484 5 H s 34 0.380072 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.495713D-01 + MO Center= 1.2D+00, -6.7D-01, 6.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.676039 8 H s 31 0.661940 6 C px + 34 -0.576020 7 H s 7 0.511808 1 C px + 30 0.506929 6 C s 12 -0.483697 2 C px + 27 -0.470695 6 C px 46 0.336591 10 C px + 33 0.308967 6 C pz 16 0.267381 2 C px + + Vector 37 Occ=0.000000D+00 E= 9.002492D-01 + MO Center= -1.0D-01, -1.3D-03, -3.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.737290 2 C px 30 -1.438392 6 C s + 18 1.145144 2 C pz 46 -1.092000 10 C px + 9 -0.828205 1 C pz 6 0.803991 1 C s + 45 0.779763 10 C s 8 0.729182 1 C py + 17 -0.662333 2 C py 24 0.594418 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.307091D-01 + MO Center= -1.3D-01, -2.1D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.166398 10 C pz 9 1.088426 1 C pz + 18 -1.050987 2 C pz 8 0.904022 1 C py + 17 -0.869070 2 C py 47 0.744629 10 C py + 16 0.640177 2 C px 50 -0.618935 11 H s + 22 -0.611804 4 H s 46 -0.529812 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.727283D-01 + MO Center= -5.6D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.956302 2 C px 30 -0.767817 6 C s + 18 0.506629 2 C pz 38 0.498210 9 H s + 19 0.492135 3 H s 46 -0.491906 10 C px + 21 0.487544 4 H s 49 0.488000 11 H s + 17 -0.468187 2 C py 8 0.462781 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938851D-01 + MO Center= 1.2D-01, -1.3D-01, 3.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.323015 10 C px 17 -1.051896 2 C py + 8 0.925587 1 C py 52 -0.776883 12 H s + 24 0.771378 5 H s 16 -0.762343 2 C px + 9 -0.719540 1 C pz 6 -0.712184 1 C s + 35 0.705217 7 H s 37 -0.702360 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043492D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.694697 3 H s 18 0.684341 2 C pz + 39 0.642634 9 H s 50 -0.635233 11 H s + 22 -0.604933 4 H s 19 -0.580693 3 H s + 38 -0.568666 9 H s 21 0.552530 4 H s + 49 0.550364 11 H s 14 -0.384804 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052912D+00 + MO Center= 9.1D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.454882 6 C py 35 1.312785 7 H s + 37 -1.289084 8 H s 31 0.947377 6 C px + 46 -0.765990 10 C px 28 -0.724551 6 C py + 33 -0.620991 6 C pz 8 -0.563647 1 C py + 24 -0.512322 5 H s 22 0.498214 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077389D+00 + MO Center= -9.7D-01, 3.6D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.992355 3 H s 39 -0.995638 9 H s + 50 0.931115 11 H s 22 -0.919313 4 H s + 38 0.615897 9 H s 19 -0.603648 3 H s + 9 0.591114 1 C pz 48 -0.571243 10 C pz + 49 -0.560022 11 H s 21 0.551369 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086656D+00 + MO Center= -1.1D-01, -1.2D-01, 4.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.795785 5 H s 51 -0.742525 12 H s + 24 -0.610568 5 H s 32 -0.584684 6 C py + 52 0.544664 12 H s 17 -0.503286 2 C py + 46 0.446505 10 C px 31 -0.435335 6 C px + 16 -0.401706 2 C px 7 -0.389617 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110463D+00 + MO Center= 3.3D-01, -1.8D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.937888 5 H s 52 0.939639 12 H s + 51 -0.780475 12 H s 23 -0.739604 5 H s + 31 0.671263 6 C px 37 -0.649789 8 H s + 35 -0.606379 7 H s 27 -0.414487 6 C px + 30 0.391365 6 C s 6 -0.344472 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145508D+00 + MO Center= -6.6D-01, 3.1D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.854878 12 H s 8 0.801167 1 C py + 24 0.775043 5 H s 47 0.758991 10 C py + 46 0.637305 10 C px 45 0.570712 10 C s + 6 -0.545342 1 C s 21 -0.491233 4 H s + 49 0.491060 11 H s 19 -0.488078 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.167465D+00 + MO Center= 2.4D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.740978 2 C px 30 -1.657502 6 C s + 31 1.393739 6 C px 17 -1.336147 2 C py + 18 1.338285 2 C pz 35 -0.724325 7 H s + 37 -0.722934 8 H s 15 0.714088 2 C s + 45 0.687873 10 C s 6 0.682394 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423466D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.287842 6 C s 26 -1.248142 6 C s + 11 -0.931064 2 C s 15 0.906724 2 C s + 16 -0.798294 2 C px 37 -0.613421 8 H s + 35 -0.599613 7 H s 2 -0.541292 1 C s + 41 -0.543453 10 C s 45 0.522989 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513320D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.098846 2 C py 16 2.187780 2 C px + 32 -2.194359 6 C py 31 -1.446812 6 C px + 45 -1.415021 10 C s 6 1.355267 1 C s + 18 -1.356364 2 C pz 33 0.977635 6 C pz + 7 0.866830 1 C px 35 -0.756106 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742440D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.734333 6 C s 6 -1.939355 1 C s + 45 -1.866122 10 C s 15 -1.798064 2 C s + 16 -1.706632 2 C px 26 -1.312861 6 C s + 41 0.954028 10 C s 2 0.929635 1 C s + 31 -0.928625 6 C px 18 -0.754343 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912061D+00 + MO Center= 4.1D-02, -8.6D-02, 1.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940243 2 C s 45 -2.731209 10 C s + 6 -2.646479 1 C s 30 -2.177853 6 C s + 11 -1.622749 2 C s 41 0.970238 10 C s + 2 0.943662 1 C s 7 -0.605167 1 C px + 31 0.571905 6 C px 52 0.501415 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034815D+00 + MO Center= -5.2D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.097417 1 C s 45 -4.008225 10 C s + 17 2.224422 2 C py 16 1.606318 2 C px + 2 -1.505937 1 C s 41 1.476693 10 C s + 18 -0.972203 2 C pz 32 -0.870567 6 C py + 7 0.760445 1 C px 47 0.715948 10 C py + + + center of mass + -------------- + x = 0.16412904 y = -0.23897881 z = 0.08394777 + + moments of inertia (a.u.) + ------------------ + 215.952801420958 -22.644235071592 -23.821317276973 + -22.644235071592 250.938618438226 78.938744951512 + -23.821317276973 78.938744951512 341.233755517487 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160185 -2.124070 -2.124070 4.087955 + 1 0 1 0 0.068715 3.579657 3.579657 -7.090599 + 1 0 0 1 -0.097396 -1.055067 -1.055067 2.012739 + + 2 2 0 0 -19.107596 -70.894791 -70.894791 122.681987 + 2 1 1 0 0.283843 -6.960783 -6.960783 14.205409 + 2 1 0 1 0.184497 -7.216139 -7.216139 14.616775 + 2 0 2 0 -19.398538 -61.041963 -61.041963 102.685387 + 2 0 1 1 -0.800682 24.748436 24.748436 -50.297553 + 2 0 0 2 -20.397265 -32.037878 -32.037878 43.678492 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.243717 -1.567421 0.357584 0.000532 0.000475 0.000089 + 2 C 0.322749 -0.313450 0.188176 -0.000810 0.000044 0.000298 + 3 H -2.943174 -1.999223 -1.547317 0.000639 0.000541 0.000293 + 4 H -3.625167 -0.295500 1.240794 -0.000282 0.000027 -0.000446 + 5 H -2.165752 -3.323046 1.444689 -0.000073 0.000151 -0.000244 + 6 C 2.410885 -1.313159 1.188555 -0.000561 0.000172 0.000366 + 7 H 2.400709 -3.099289 2.200327 0.001117 -0.000664 -0.000104 + 8 H 4.229574 -0.382636 0.997777 -0.000263 0.000022 -0.000547 + 9 H -0.215292 1.806720 -3.249597 0.000215 -0.000281 0.000034 + 10 C 0.363688 2.143863 -1.284488 -0.000059 -0.000527 0.000736 + 11 H -0.964117 3.517975 -0.477759 0.000382 0.000273 -0.000536 + 12 H 2.249540 2.985396 -1.295136 -0.000837 -0.000232 0.000058 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 8 energy= -156.373130 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 103.5 + Time prior to 1st pass: 103.5 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3732018331 -2.76D+02 1.31D-04 4.28D-05 103.5 + d= 0,ls=0.0,diis 2 -156.3732117545 -9.92D-06 3.88D-05 1.53D-06 103.6 + d= 0,ls=0.0,diis 3 -156.3732118416 -8.72D-08 2.09D-05 1.35D-06 103.6 + d= 0,ls=0.0,diis 4 -156.3732120194 -1.78D-07 2.87D-06 1.02D-08 103.6 + + + Total DFT energy = -156.373212019435 + One electron energy = -444.605531754375 + Coulomb energy = 193.568395531388 + Exchange-Corr. energy = -24.589753032020 + Nuclear repulsion energy = 119.253677235572 + + Numeric. integr. density = 31.999995457369 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013001D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985515 2 C s 11 0.109947 2 C s + 15 -0.094864 2 C s 30 0.033070 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011300D+01 + MO Center= -6.6D-01, -7.8D-02, -1.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.774804 1 C s 40 -0.610800 10 C s + 2 0.089798 1 C s 6 -0.079099 1 C s + 41 -0.071442 10 C s 45 0.064596 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011248D+01 + MO Center= -3.3D-01, 3.8D-01, -3.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.774058 10 C s 1 0.609862 1 C s + 41 0.086920 10 C s 45 -0.069131 10 C s + 2 0.067833 1 C s 6 -0.052340 1 C s + 10 0.027952 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010171D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985086 6 C s 26 0.106427 6 C s + 30 -0.080904 6 C s 15 0.025133 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029507D-01 + MO Center= 1.1D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333205 2 C s 6 0.239962 1 C s + 45 0.239156 10 C s 30 0.198680 6 C s + 11 0.171801 2 C s 10 -0.162079 2 C s + 26 0.113529 6 C s 25 -0.102831 6 C s + 1 -0.099693 1 C s 40 -0.099723 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902777D-01 + MO Center= -4.6D-01, 9.9D-02, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.469022 1 C s 45 -0.454543 10 C s + 1 -0.153741 1 C s 40 0.148959 10 C s + 2 0.145365 1 C s 41 -0.140733 10 C s + 13 -0.108092 2 C py 23 0.094303 5 H s + 51 -0.092366 12 H s 19 0.086310 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.785561D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416863 6 C s 45 -0.303893 10 C s + 6 -0.279876 1 C s 26 0.172886 6 C s + 25 -0.163970 6 C s 12 0.159970 2 C px + 40 0.099334 10 C s 34 0.095134 7 H s + 41 -0.095501 10 C s 36 0.094730 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.208352D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463715 2 C s 30 -0.282974 6 C s + 6 -0.187036 1 C s 45 -0.185402 10 C s + 27 -0.176748 6 C px 43 -0.140480 10 C py + 3 0.139751 1 C px 11 0.138837 2 C s + 10 -0.134502 2 C s 34 -0.126891 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.516849D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.214311 6 C py 3 -0.174196 1 C px + 13 0.160826 2 C py 34 -0.145233 7 H s + 27 0.143005 6 C px 36 0.141805 8 H s + 32 0.138449 6 C py 12 0.117272 2 C px + 35 -0.117325 7 H s 42 0.117545 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.436262D-01 + MO Center= 1.7D-01, -1.8D-01, 9.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196314 1 C py 12 -0.191247 2 C px + 42 -0.190575 10 C px 27 0.183802 6 C px + 23 -0.152077 5 H s 51 -0.148929 12 H s + 8 0.140488 1 C py 46 -0.140033 10 C px + 16 -0.126408 2 C px 30 0.124798 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.297872D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.212482 1 C pz 44 0.212094 10 C pz + 9 0.156531 1 C pz 48 0.156625 10 C pz + 19 -0.137785 3 H s 38 -0.138402 9 H s + 21 0.136512 4 H s 14 0.135081 2 C pz + 49 0.135530 11 H s 4 0.127705 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.841498D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.237918 1 C pz 44 -0.236130 10 C pz + 9 0.190453 1 C pz 48 -0.188875 10 C pz + 38 0.164372 9 H s 19 -0.162410 3 H s + 21 0.160493 4 H s 49 -0.158834 11 H s + 39 0.149568 9 H s 20 -0.147515 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.691073D-01 + MO Center= 5.3D-02, -1.0D-01, 2.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244893 10 C px 4 0.195411 1 C py + 46 0.192789 10 C px 51 0.174663 12 H s + 23 -0.173757 5 H s 24 -0.164391 5 H s + 52 0.164999 12 H s 8 0.154147 1 C py + 28 -0.154299 6 C py 5 -0.131482 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.648667D-01 + MO Center= -8.5D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.227721 2 C px 3 -0.203970 1 C px + 27 -0.204812 6 C px 42 -0.179408 10 C px + 7 -0.157726 1 C px 46 -0.153713 10 C px + 16 0.143260 2 C px 31 -0.112674 6 C px + 50 0.112450 11 H s 14 0.111524 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.345031D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227136 2 C py 43 -0.220366 10 C py + 3 -0.204609 1 C px 47 -0.172170 10 C py + 12 0.157874 2 C px 7 -0.156636 1 C px + 17 0.156608 2 C py 35 0.153638 7 H s + 37 -0.153789 8 H s 4 -0.149928 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416666D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323334 6 C pz 29 0.298379 6 C pz + 18 0.265477 2 C pz 14 0.262524 2 C pz + 32 0.187888 6 C py 28 0.173725 6 C py + 13 0.155901 2 C py 17 0.155998 2 C py + 20 0.125882 3 H s 39 0.126284 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.561136D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.546303 6 C pz 18 0.523072 2 C pz + 14 0.318503 2 C pz 32 -0.318280 6 C py + 17 0.311301 2 C py 29 -0.292757 6 C pz + 39 0.268817 9 H s 20 0.266404 3 H s + 22 -0.256003 4 H s 50 -0.251670 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.200318D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.241131 1 C s 45 1.234597 10 C s + 52 -0.695700 12 H s 24 -0.688363 5 H s + 30 0.661420 6 C s 22 -0.628399 4 H s + 20 -0.624531 3 H s 50 -0.624920 11 H s + 39 -0.619421 9 H s 37 -0.532067 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580561D-01 + MO Center= -2.2D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.805952 12 H s 46 -0.797562 10 C px + 24 0.764130 5 H s 39 -0.668011 9 H s + 50 -0.671097 11 H s 22 -0.655807 4 H s + 20 -0.630634 3 H s 8 0.524217 1 C py + 37 0.497967 8 H s 7 -0.444513 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.661290D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.986625 7 H s 37 -0.926135 8 H s + 32 0.651227 6 C py 6 0.549629 1 C s + 45 -0.549654 10 C s 24 0.546294 5 H s + 8 0.512743 1 C py 52 -0.467777 12 H s + 31 0.418529 6 C px 46 0.408574 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.831980D-01 + MO Center= -5.8D-01, 1.5D-01, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.655422 1 C s 45 -1.617788 10 C s + 24 -0.840728 5 H s 52 0.796144 12 H s + 39 0.767338 9 H s 20 -0.758870 3 H s + 22 -0.751489 4 H s 50 0.738005 11 H s + 7 -0.311891 1 C px 47 -0.308200 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.941883D-01 + MO Center= 1.1D+00, -6.0D-01, 4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.794246 6 C s 35 -1.071917 7 H s + 37 -1.051001 8 H s 45 -0.837861 10 C s + 6 -0.747830 1 C s 52 0.703980 12 H s + 24 0.691781 5 H s 39 0.361730 9 H s + 16 -0.337491 2 C px 18 -0.299344 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.978278D-01 + MO Center= -7.6D-01, 2.5D-01, -2.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.941451 4 H s 20 0.923635 3 H s + 50 -0.917250 11 H s 9 0.856543 1 C pz + 39 0.857924 9 H s 48 0.794070 10 C pz + 47 0.475872 10 C py 8 0.452256 1 C py + 30 -0.449543 6 C s 18 -0.425152 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.038462D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.014105 11 H s 39 -1.004264 9 H s + 20 0.981580 3 H s 22 -0.968051 4 H s + 48 -0.803378 10 C pz 9 0.785414 1 C pz + 47 -0.499340 10 C py 8 0.462785 1 C py + 44 -0.207631 10 C pz 5 0.204446 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354742D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.066123 12 H s 24 1.039687 5 H s + 46 0.878089 10 C px 37 0.758854 8 H s + 35 -0.732553 7 H s 8 0.589913 1 C py + 7 -0.534342 1 C px 22 -0.515144 4 H s + 50 0.496798 11 H s 32 -0.487063 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.491703D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.848304 2 C s 6 -1.105924 1 C s + 45 -1.069042 10 C s 47 0.934734 10 C py + 7 -0.907511 1 C px 30 -0.693272 6 C s + 8 -0.602635 1 C py 16 -0.595084 2 C px + 48 -0.517846 10 C pz 18 -0.301550 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.450905D-01 + MO Center= 2.5D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.811583 2 C py 7 1.306063 1 C px + 16 1.269324 2 C px 32 -1.143210 6 C py + 6 1.126902 1 C s 45 -1.121317 10 C s + 37 1.109279 8 H s 47 1.113808 10 C py + 35 -1.097660 7 H s 18 -0.802419 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.364419D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.854789 6 C s 16 -2.546237 2 C px + 31 -2.380208 6 C px 15 -2.332139 2 C s + 18 -1.249110 2 C pz 17 1.203834 2 C py + 33 -1.163536 6 C pz 32 1.144338 6 C py + 8 -0.839950 1 C py 46 0.813118 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486837D-01 + MO Center= -3.8D-01, 9.1D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629365 10 C px 8 0.579489 1 C py + 42 0.472105 10 C px 4 -0.453538 1 C py + 23 0.364013 5 H s 9 -0.361105 1 C pz + 51 0.360079 12 H s 27 -0.292774 6 C px + 5 0.269401 1 C pz 15 -0.265824 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.922676D-01 + MO Center= -5.3D-02, -1.6D-01, 2.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.910647 1 C px 47 0.622432 10 C py + 32 -0.605829 6 C py 3 -0.578287 1 C px + 48 -0.436709 10 C pz 31 -0.421996 6 C px + 43 -0.412147 10 C py 46 -0.397786 10 C px + 17 0.361222 2 C py 16 0.323542 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.018805D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.549602 6 C pz 9 0.517358 1 C pz + 33 0.483344 6 C pz 14 -0.468729 2 C pz + 48 0.462893 10 C pz 47 0.366319 10 C py + 28 -0.294164 6 C py 13 -0.288876 2 C py + 32 0.287102 6 C py 5 -0.267145 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.103907D-01 + MO Center= -6.5D-02, 6.7D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.877068 2 C px 47 -0.855846 10 C py + 7 0.738212 1 C px 15 -0.721536 2 C s + 8 0.581631 1 C py 43 0.554274 10 C py + 3 -0.547060 1 C px 48 0.528642 10 C pz + 30 -0.515057 6 C s 18 0.463022 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.681174D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884332 1 C pz 48 -0.881822 10 C pz + 8 0.529612 1 C py 5 -0.515939 1 C pz + 44 0.517989 10 C pz 47 -0.517812 10 C py + 19 0.325149 3 H s 38 -0.325209 9 H s + 21 -0.319797 4 H s 49 0.313770 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.129277D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833291 6 C pz 29 -0.724718 6 C pz + 32 0.496203 6 C py 18 -0.477751 2 C pz + 28 -0.432268 6 C py 14 0.412514 2 C pz + 17 -0.311615 2 C py 13 0.251854 2 C py + 38 -0.246726 9 H s 19 -0.243099 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.424987D-01 + MO Center= -2.0D-02, -9.8D-02, 5.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.044463 2 C py 47 0.809278 10 C py + 7 0.711681 1 C px 16 0.679187 2 C px + 13 -0.627748 2 C py 8 0.502431 1 C py + 48 -0.465683 10 C pz 18 -0.461358 2 C pz + 23 0.395833 5 H s 51 -0.385237 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.490717D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671792 8 H s 31 0.666961 6 C px + 34 -0.611825 7 H s 30 0.520109 6 C s + 27 -0.473292 6 C px 12 -0.445945 2 C px + 7 0.441576 1 C px 46 0.322251 10 C px + 33 0.320015 6 C pz 32 -0.289304 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.009019D-01 + MO Center= -1.1D-01, -1.4D-02, -4.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.785187 2 C px 30 -1.465028 6 C s + 46 -1.143991 10 C px 18 1.026988 2 C pz + 6 0.806019 1 C s 8 0.795234 1 C py + 45 0.791326 10 C s 17 -0.765959 2 C py + 9 -0.732667 1 C pz 24 0.604227 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.303192D-01 + MO Center= -1.3D-01, -2.2D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.212111 10 C pz 9 1.174329 1 C pz + 18 -1.156604 2 C pz 8 0.822302 1 C py + 17 -0.804631 2 C py 47 0.746597 10 C py + 50 -0.585134 11 H s 22 -0.581460 4 H s + 14 0.544286 2 C pz 39 0.516922 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.723471D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960445 2 C px 30 -0.767276 6 C s + 46 -0.501436 10 C px 18 0.494366 2 C pz + 38 0.494975 9 H s 19 0.491210 3 H s + 21 0.489055 4 H s 49 0.489493 11 H s + 17 -0.465466 2 C py 8 0.456637 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939862D-01 + MO Center= 1.1D-01, -1.3D-01, 4.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.325019 10 C px 17 -1.054104 2 C py + 8 0.933076 1 C py 24 0.772763 5 H s + 52 -0.775183 12 H s 16 -0.749205 2 C px + 6 -0.708292 1 C s 9 -0.710297 1 C pz + 35 0.700421 7 H s 37 -0.699054 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043769D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.678312 2 C pz 20 0.675559 3 H s + 50 -0.644752 11 H s 39 0.640625 9 H s + 22 -0.624351 4 H s 19 -0.574082 3 H s + 38 -0.566777 9 H s 21 0.559807 4 H s + 49 0.558384 11 H s 14 -0.382951 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053014D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.452619 6 C py 35 1.314941 7 H s + 37 -1.302567 8 H s 31 0.976342 6 C px + 46 -0.762698 10 C px 28 -0.723098 6 C py + 33 -0.627159 6 C pz 8 -0.551318 1 C py + 24 -0.505104 5 H s 52 0.494898 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077096D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977649 3 H s 39 -0.978609 9 H s + 50 0.946912 11 H s 22 -0.940094 4 H s + 38 0.601573 9 H s 9 0.592398 1 C pz + 19 -0.594368 3 H s 48 -0.579443 10 C pz + 49 -0.572693 11 H s 21 0.568817 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086085D+00 + MO Center= -9.3D-02, -8.5D-02, 2.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.780382 5 H s 51 -0.754300 12 H s + 24 -0.591601 5 H s 32 -0.577779 6 C py + 52 0.559039 12 H s 17 -0.513614 2 C py + 46 0.444992 10 C px 31 -0.417445 6 C px + 16 -0.386283 2 C px 7 -0.377389 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110238D+00 + MO Center= 3.1D-01, -2.1D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942465 5 H s 52 0.940289 12 H s + 51 -0.771885 12 H s 23 -0.753443 5 H s + 31 0.658294 6 C px 37 -0.637131 8 H s + 35 -0.612828 7 H s 27 -0.409798 6 C px + 30 0.398119 6 C s 6 -0.328268 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144388D+00 + MO Center= -6.6D-01, 2.8D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.841423 12 H s 8 0.803776 1 C py + 24 0.796101 5 H s 47 0.741733 10 C py + 46 0.629762 10 C px 45 0.558451 10 C s + 6 -0.543710 1 C s 19 -0.485559 3 H s + 21 -0.484969 4 H s 49 0.485960 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167449D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.737952 2 C px 30 -1.655299 6 C s + 31 1.393732 6 C px 18 1.353625 2 C pz + 17 -1.321599 2 C py 35 -0.728450 7 H s + 37 -0.728041 8 H s 15 0.716791 2 C s + 6 0.676199 1 C s 33 0.678215 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423220D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283271 6 C s 26 -1.248311 6 C s + 11 -0.930636 2 C s 15 0.906153 2 C s + 16 -0.785394 2 C px 37 -0.611422 8 H s + 35 -0.603996 7 H s 2 -0.541820 1 C s + 41 -0.542957 10 C s 45 0.519533 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514758D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.103162 2 C py 16 2.181015 2 C px + 32 -2.180453 6 C py 31 -1.478057 6 C px + 45 -1.398982 10 C s 6 1.367687 1 C s + 18 -1.366235 2 C pz 33 0.969636 6 C pz + 7 0.868481 1 C px 35 -0.745058 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742942D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.743547 6 C s 6 -1.914747 1 C s + 45 -1.876374 10 C s 15 -1.812561 2 C s + 16 -1.676588 2 C px 26 -1.314732 6 C s + 31 -0.952249 6 C px 41 0.946312 10 C s + 2 0.932943 1 C s 18 -0.786596 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912447D+00 + MO Center= 3.6D-02, -9.2D-02, 1.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.934050 2 C s 45 -2.714720 10 C s + 6 -2.669901 1 C s 30 -2.169169 6 C s + 11 -1.620835 2 C s 41 0.966691 10 C s + 2 0.952814 1 C s 7 -0.608881 1 C px + 31 0.572533 6 C px 52 0.500094 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033255D+00 + MO Center= -5.2D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.079011 1 C s 45 -4.031146 10 C s + 17 2.239773 2 C py 16 1.594220 2 C px + 2 -1.498307 1 C s 41 1.482622 10 C s + 18 -0.985840 2 C pz 32 -0.866572 6 C py + 7 0.757329 1 C px 47 0.721380 10 C py + + + center of mass + -------------- + x = 0.16462042 y = -0.23942025 z = 0.08010958 + + moments of inertia (a.u.) + ------------------ + 216.655853422717 -23.008446722906 -23.958338106571 + -23.008446722906 250.942897152451 79.264712365630 + -23.958338106571 79.264712365630 340.981114623995 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161298 -2.127174 -2.127174 4.093049 + 1 0 1 0 0.073259 3.585723 3.585723 -7.098188 + 1 0 0 1 -0.089088 -1.009740 -1.009740 1.930392 + + 2 2 0 0 -19.112954 -70.745053 -70.745053 122.377153 + 2 1 1 0 0.300276 -7.075334 -7.075334 14.450944 + 2 1 0 1 0.198528 -7.254669 -7.254669 14.707865 + 2 0 2 0 -19.413308 -61.114288 -61.114288 102.815268 + 2 0 1 1 -0.806338 24.842338 24.842338 -50.491013 + 2 0 0 2 -20.376825 -32.187321 -32.187321 43.997817 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.241002 -1.571683 0.354727 0.000472 0.000335 0.000026 + 2 C 0.325860 -0.316181 0.173101 -0.000512 0.000042 0.000112 + 3 H -2.967436 -1.991019 -1.543192 0.000321 0.000290 0.000193 + 4 H -3.609010 -0.306514 1.268450 -0.000136 -0.000013 -0.000238 + 5 H -2.150499 -3.334810 1.429409 -0.000079 0.000091 -0.000149 + 6 C 2.407187 -1.310945 1.192006 -0.000354 0.000105 0.000151 + 7 H 2.377085 -3.087882 2.218092 0.000649 -0.000286 -0.000050 + 8 H 4.229625 -0.384562 1.020340 -0.000188 -0.000049 -0.000244 + 9 H -0.252026 1.829181 -3.248836 0.000127 -0.000087 -0.000029 + 10 C 0.365325 2.145770 -1.292213 -0.000012 -0.000448 0.000516 + 11 H -0.937544 3.523752 -0.450587 0.000231 0.000135 -0.000306 + 12 H 2.258629 2.971898 -1.329016 -0.000518 -0.000115 0.000017 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 9 energy= -156.373212 + string: sum0,sum0_old= 6.7702601385309527E-004 7.2920651535758477E-004 1 T 1.0000000000000000 9 + string: gmax,grms,xrms,xmax= 1.4520863703986475E-002 1.3713598420030382E-003 5.2585161036501704E-003 0.12922060316403902 +@zts 9 0.005259 0.129221 -156.3659875 -156.3728388 -156.3732425 -156.3659875 -156.3717260 103.8 + string: Path Energy # 9 + string: 1 -156.36598746779262 + string: 2 -156.36946220439978 + string: 3 -156.37139173165133 + string: 4 -156.37234840891895 + string: 5 -156.37264411873065 + string: 6 -156.37283881834227 + string: 7 -156.37300320275551 + string: 8 -156.37312958697930 + string: 9 -156.37321201943536 + string: 10 -156.37324254913509 + string: iteration # 10 + string: Fixed Point step + string: = 9.2186027513510419E-005 + string: = 1.1364549910662628E-003 + string: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 103.9 + Time prior to 1st pass: 103.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3694742186 -2.76D+02 4.62D-05 4.38D-06 104.0 + d= 0,ls=0.0,diis 2 -156.3694751425 -9.24D-07 1.51D-05 2.80D-07 104.0 + d= 0,ls=0.0,diis 3 -156.3694751480 -5.48D-09 8.81D-06 2.79D-07 104.1 + + + Total DFT energy = -156.369475147984 + One electron energy = -445.789391778735 + Coulomb energy = 194.171789311773 + Exchange-Corr. energy = -24.604007037862 + Nuclear repulsion energy = 119.852134356840 + + Numeric. integr. density = 31.999990625827 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012697D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985370 2 C s 11 0.110214 2 C s + 15 -0.096216 2 C s 30 0.033616 6 C s + 1 -0.027006 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011374D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981888 1 C s 2 0.112305 1 C s + 6 -0.095215 1 C s 40 -0.090654 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011081D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981854 10 C s 41 0.112001 10 C s + 45 -0.093620 10 C s 1 0.089327 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009887D+01 + MO Center= 1.3D+00, -6.9D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985162 6 C s 26 0.106596 6 C s + 30 -0.081681 6 C s 15 0.025680 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.067866D-01 + MO Center= 1.3D-01, -1.1D-01, 5.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332558 2 C s 45 0.247181 10 C s + 6 0.229451 1 C s 30 0.195194 6 C s + 11 0.171206 2 C s 10 -0.162514 2 C s + 26 0.112146 6 C s 40 -0.103452 10 C s + 41 0.102377 10 C s 25 -0.101518 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.911080D-01 + MO Center= -5.7D-01, -9.0D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508601 1 C s 45 -0.409394 10 C s + 1 -0.166220 1 C s 2 0.157095 1 C s + 40 0.133473 10 C s 41 -0.125313 10 C s + 23 0.101038 5 H s 12 -0.100319 2 C px + 13 -0.100657 2 C py 19 0.093825 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786682D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414874 6 C s 45 -0.352570 10 C s + 6 -0.214415 1 C s 26 0.172701 6 C s + 25 -0.164216 6 C s 12 0.152183 2 C px + 40 0.114880 10 C s 41 -0.109952 10 C s + 34 0.097708 7 H s 13 -0.097136 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.181664D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470280 2 C s 30 -0.279269 6 C s + 45 -0.198522 10 C s 6 -0.186409 1 C s + 27 -0.179455 6 C px 3 0.146552 1 C px + 43 -0.143039 10 C py 11 0.137768 2 C s + 10 -0.134275 2 C s 36 -0.125838 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.518082D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.226014 6 C py 3 -0.165500 1 C px + 34 -0.159114 7 H s 32 0.142516 6 C py + 13 0.138039 2 C py 12 0.135692 2 C px + 36 0.133724 8 H s 35 -0.127457 7 H s + 42 0.121847 10 C px 43 -0.120928 10 C py + + Vector 10 Occ=2.000000D+00 E=-4.442296D-01 + MO Center= 1.9D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.193383 6 C px 4 0.187467 1 C py + 42 -0.178713 10 C px 12 -0.176611 2 C px + 23 -0.150381 5 H s 51 -0.149693 12 H s + 30 0.138135 6 C s 43 -0.137409 10 C py + 8 0.133416 1 C py 46 -0.131413 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.359827D-01 + MO Center= -4.2D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.233960 10 C pz 38 -0.169036 9 H s + 48 0.168478 10 C pz 5 0.161765 1 C pz + 39 -0.150165 9 H s 4 0.143849 1 C py + 21 0.128857 4 H s 49 0.128800 11 H s + 43 0.126582 10 C py 9 0.118150 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.877450D-01 + MO Center= -8.5D-01, -5.4D-03, -3.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.277278 1 C pz 9 0.221528 1 C pz + 19 -0.192230 3 H s 44 -0.190548 10 C pz + 20 -0.177548 3 H s 48 -0.152494 10 C pz + 21 0.151499 4 H s 38 0.148991 9 H s + 43 -0.148249 10 C py 49 -0.141106 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.702239D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209870 1 C py 23 -0.196428 5 H s + 27 -0.193091 6 C px 24 -0.183955 5 H s + 8 0.170691 1 C py 3 -0.166090 1 C px + 42 0.147016 10 C px 5 -0.143209 1 C pz + 36 -0.142921 8 H s 37 -0.142053 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.598828D-01 + MO Center= 2.1D-01, 5.3D-01, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.269799 10 C px 12 -0.232138 2 C px + 46 0.225014 10 C px 51 0.182055 12 H s + 52 0.180771 12 H s 3 0.178319 1 C px + 27 0.158746 6 C px 16 -0.144128 2 C px + 50 -0.143821 11 H s 7 0.137186 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.333600D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.253578 2 C py 43 -0.217203 10 C py + 17 0.175713 2 C py 3 -0.173787 1 C px + 44 0.169901 10 C pz 47 -0.166629 10 C py + 35 0.165273 7 H s 4 -0.158975 1 C py + 28 -0.153668 6 C py 34 0.149343 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.408078D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329262 6 C pz 29 0.303118 6 C pz + 18 0.282069 2 C pz 14 0.272876 2 C pz + 32 0.184418 6 C py 28 0.173669 6 C py + 13 0.136641 2 C py 17 0.135860 2 C py + 39 0.133018 9 H s 20 0.127707 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.749873D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551426 6 C pz 18 0.536765 2 C pz + 20 0.339292 3 H s 14 0.326780 2 C pz + 32 -0.319698 6 C py 17 0.297487 2 C py + 29 -0.290128 6 C pz 39 0.291175 9 H s + 22 -0.213000 4 H s 50 -0.200855 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.182136D-01 + MO Center= -2.3D-01, 6.6D-02, -1.5D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.241107 1 C s 45 1.220304 10 C s + 22 -0.666329 4 H s 39 -0.651953 9 H s + 52 -0.647240 12 H s 24 -0.639177 5 H s + 30 0.639503 6 C s 50 -0.641197 11 H s + 20 -0.629494 3 H s 37 -0.534862 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.555496D-01 + MO Center= -3.9D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.862495 12 H s 46 -0.798893 10 C px + 24 0.777900 5 H s 50 -0.678514 11 H s + 39 -0.654083 9 H s 22 -0.600214 4 H s + 37 0.564681 8 H s 8 0.481967 1 C py + 20 -0.478854 3 H s 30 -0.442719 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.684326D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.027970 7 H s 37 -0.911537 8 H s + 24 0.705208 5 H s 32 0.680287 6 C py + 8 0.609916 1 C py 52 -0.470580 12 H s + 22 -0.408945 4 H s 50 0.399801 11 H s + 6 0.389435 1 C s 46 0.386850 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.833653D-01 + MO Center= -7.2D-01, 9.1D-02, -3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.777170 1 C s 45 -1.546145 10 C s + 20 -0.846132 3 H s 22 -0.837746 4 H s + 39 0.792956 9 H s 24 -0.760898 5 H s + 50 0.711245 11 H s 52 0.698930 12 H s + 7 -0.302026 1 C px 47 -0.234569 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.902608D-01 + MO Center= 9.6D-02, -8.8D-02, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.116641 6 C s 39 0.886104 9 H s + 37 -0.731315 8 H s 20 0.677372 3 H s + 35 -0.666990 7 H s 50 -0.665503 11 H s + 22 -0.643745 4 H s 45 -0.609405 10 C s + 48 0.590893 10 C pz 8 0.517639 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.997206D-01 + MO Center= 2.0D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.434556 6 C s 35 -0.881905 7 H s + 45 -0.781887 10 C s 37 -0.772075 8 H s + 22 0.731716 4 H s 9 -0.684165 1 C pz + 20 -0.656997 3 H s 52 0.628997 12 H s + 50 0.621759 11 H s 6 -0.529908 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.074896D-01 + MO Center= -8.2D-01, 3.0D-01, -5.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.059698 3 H s 39 -1.027579 9 H s + 50 1.005257 11 H s 22 -0.842974 4 H s + 9 0.832737 1 C pz 48 -0.806470 10 C pz + 47 -0.527067 10 C py 8 0.330768 1 C py + 45 -0.267159 10 C s 52 0.259189 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354329D-01 + MO Center= 2.1D-01, -1.8D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.064362 5 H s 52 -1.013918 12 H s + 35 -0.818222 7 H s 46 0.820674 10 C px + 37 0.692102 8 H s 8 0.677350 1 C py + 22 -0.606898 4 H s 45 0.575193 10 C s + 50 0.568772 11 H s 32 -0.479821 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.550576D-01 + MO Center= -2.5D-01, -3.4D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.866194 2 C s 6 -1.106487 1 C s + 45 -1.081727 10 C s 7 -0.997008 1 C px + 47 0.975327 10 C py 30 -0.735715 6 C s + 16 -0.606373 2 C px 8 -0.534150 1 C py + 48 -0.376321 10 C pz 46 0.366329 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.452454D-01 + MO Center= 2.9D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.788575 2 C py 16 1.349616 2 C px + 7 1.275614 1 C px 32 -1.213401 6 C py + 45 -1.209783 10 C s 37 1.151725 8 H s + 47 1.137933 10 C py 6 1.122278 1 C s + 35 -1.097095 7 H s 18 -0.769378 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331796D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.921421 6 C s 16 -2.590908 2 C px + 31 -2.433503 6 C px 15 -2.326859 2 C s + 17 1.272586 2 C py 32 1.167517 6 C py + 18 -1.152675 2 C pz 33 -0.985405 6 C pz + 8 -0.852339 1 C py 46 0.816174 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503982D-01 + MO Center= -4.0D-01, 9.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587550 10 C px 8 0.570486 1 C py + 42 0.460091 10 C px 4 -0.452686 1 C py + 9 -0.370044 1 C pz 23 0.365681 5 H s + 51 0.355026 12 H s 47 -0.347318 10 C py + 15 -0.306311 2 C s 27 -0.302605 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.899343D-01 + MO Center= -3.7D-01, -5.6D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.072356 1 C px 3 -0.703877 1 C px + 16 0.635314 2 C px 32 -0.562880 6 C py + 46 -0.448219 10 C px 31 -0.410950 6 C px + 6 0.359289 1 C s 48 -0.351642 10 C pz + 27 0.320076 6 C px 15 -0.298216 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.049647D-01 + MO Center= 4.0D-01, -4.8D-02, 3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.822792 10 C py 29 -0.604882 6 C pz + 9 0.569998 1 C pz 33 0.552271 6 C pz + 43 -0.448215 10 C py 14 -0.386889 2 C pz + 17 0.382257 2 C py 16 -0.320091 2 C px + 49 -0.283180 11 H s 5 -0.273717 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.175045D-01 + MO Center= 1.8D-01, 2.2D-01, -3.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.706307 2 C px 47 -0.701292 10 C py + 48 0.652837 10 C pz 8 0.609525 1 C py + 15 -0.577612 2 C s 43 0.504851 10 C py + 7 0.491575 1 C px 44 -0.481232 10 C pz + 30 -0.435095 6 C s 18 0.415013 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.676135D-01 + MO Center= -3.0D-01, 1.5D-01, -9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925690 10 C pz 9 -0.745219 1 C pz + 47 0.604108 10 C py 44 -0.583093 10 C pz + 8 -0.578548 1 C py 5 0.459342 1 C pz + 19 -0.342862 3 H s 38 0.340809 9 H s + 4 0.319334 1 C py 21 0.310358 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.155894D-01 + MO Center= 6.0D-01, -2.4D-01, 3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.694855 6 C pz 29 -0.613267 6 C pz + 17 -0.567581 2 C py 32 0.536634 6 C py + 16 0.516138 2 C px 30 -0.491743 6 C s + 28 -0.476481 6 C py 48 -0.453509 10 C pz + 14 0.325475 2 C pz 9 -0.318368 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.427233D-01 + MO Center= 3.8D-01, -7.2D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.815854 2 C px 17 0.759727 2 C py + 13 -0.643542 2 C py 47 0.634952 10 C py + 30 -0.543726 6 C s 8 0.517804 1 C py + 34 0.474844 7 H s 48 -0.456416 10 C pz + 9 -0.390775 1 C pz 51 -0.376832 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.521015D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.648054 1 C px 36 -0.645199 8 H s + 12 -0.586013 2 C px 31 0.491866 6 C px + 17 0.470895 2 C py 30 0.464555 6 C s + 16 0.455975 2 C px 34 -0.436436 7 H s + 27 -0.411892 6 C px 46 0.347132 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.822387D-01 + MO Center= -9.8D-02, -3.1D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.542999 2 C pz 16 1.023619 2 C px + 9 -1.016527 1 C pz 30 -0.960506 6 C s + 45 0.742665 10 C s 46 -0.710531 10 C px + 14 -0.626805 2 C pz 6 0.577420 1 C s + 17 -0.537975 2 C py 7 -0.485368 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.328704D-01 + MO Center= -1.8D-01, -2.8D-02, -8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.194280 1 C py 16 1.176445 2 C px + 17 -1.096660 2 C py 48 0.996169 10 C pz + 30 -0.878425 6 C s 46 -0.825488 10 C px + 9 0.728733 1 C pz 22 -0.710108 4 H s + 47 0.712951 10 C py 50 -0.702845 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.758833D-01 + MO Center= -6.5D-01, 2.7D-02, -3.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.920344 2 C px 30 -0.810983 6 C s + 18 0.683515 2 C pz 20 -0.548968 3 H s + 9 -0.534229 1 C pz 19 0.533274 3 H s + 8 0.516311 1 C py 17 -0.492033 2 C py + 38 0.484787 9 H s 21 0.475313 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.934411D-01 + MO Center= 1.9D-01, 8.1D-02, -7.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.425031 10 C px 17 -1.021445 2 C py + 16 -0.921036 2 C px 52 -0.894102 12 H s + 6 -0.778934 1 C s 8 0.769352 1 C py + 9 -0.773189 1 C pz 24 0.707787 5 H s + 37 -0.696000 8 H s 42 -0.682442 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042092D+00 + MO Center= -6.2D-01, -3.3D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.827758 3 H s 18 0.698448 2 C pz + 19 -0.636086 3 H s 50 -0.532264 11 H s + 39 0.529088 9 H s 21 0.516922 4 H s + 37 -0.515123 8 H s 22 -0.487102 4 H s + 49 0.487105 11 H s 31 0.474001 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.055994D+00 + MO Center= 6.6D-01, -4.6D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.389855 6 C py 35 1.234064 7 H s + 37 -1.231368 8 H s 31 0.889808 6 C px + 46 -0.789286 10 C px 22 0.757787 4 H s + 28 -0.685981 6 C py 8 -0.594806 1 C py + 52 0.549319 12 H s 33 -0.546374 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.083788D+00 + MO Center= -5.1D-01, 3.7D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.131941 9 H s 20 -0.913112 3 H s + 50 -0.759536 11 H s 38 -0.741302 9 H s + 22 0.696604 4 H s 19 0.543889 3 H s + 48 0.494919 10 C pz 9 -0.464339 1 C pz + 49 0.446946 11 H s 44 -0.426263 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088153D+00 + MO Center= -4.3D-01, -2.3D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.823184 5 H s 24 -0.623644 5 H s + 32 -0.592617 6 C py 51 -0.584474 12 H s + 46 0.510158 10 C px 31 -0.491898 6 C px + 49 0.470210 11 H s 21 -0.460833 4 H s + 22 0.439108 4 H s 17 -0.424127 2 C py + + Vector 45 Occ=0.000000D+00 E= 1.115644D+00 + MO Center= 1.4D-01, -1.8D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.019275 5 H s 51 -0.756507 12 H s + 52 0.757541 12 H s 23 -0.714495 5 H s + 35 -0.618904 7 H s 30 0.544225 6 C s + 37 -0.528491 8 H s 6 -0.499568 1 C s + 31 0.499362 6 C px 16 -0.372239 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147072D+00 + MO Center= -1.5D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.022368 10 C py 52 -0.959666 12 H s + 17 0.682027 2 C py 6 -0.610963 1 C s + 24 0.605783 5 H s 46 0.596596 10 C px + 50 -0.595430 11 H s 16 -0.577470 2 C px + 31 -0.539545 6 C px 8 0.533151 1 C py + + Vector 47 Occ=0.000000D+00 E= 1.164086D+00 + MO Center= 1.2D-02, -2.9D-01, 2.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.623703 2 C px 30 -1.590334 6 C s + 31 1.383550 6 C px 17 -1.292598 2 C py + 18 1.147759 2 C pz 45 0.854265 10 C s + 8 0.772394 1 C py 35 -0.727151 7 H s + 15 0.641662 2 C s 12 -0.637430 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.428852D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.331736 6 C s 26 -1.261758 6 C s + 11 -0.927019 2 C s 15 0.881662 2 C s + 16 -0.845915 2 C px 37 -0.627817 8 H s + 35 -0.600323 7 H s 2 -0.548779 1 C s + 45 0.545366 10 C s 41 -0.529111 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516799D+00 + MO Center= 6.6D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.089198 2 C py 32 -2.266810 6 C py + 16 2.239526 2 C px 45 -1.596066 10 C s + 31 -1.443130 6 C px 18 -1.342296 2 C pz + 6 1.304128 1 C s 33 1.038740 6 C pz + 7 0.824366 1 C px 35 -0.821773 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752606D+00 + MO Center= 4.3D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.630890 6 C s 6 -2.186813 1 C s + 16 -1.827626 2 C px 45 -1.767338 10 C s + 15 -1.648594 2 C s 26 -1.284783 6 C s + 2 0.983186 1 C s 41 0.970878 10 C s + 31 -0.833034 6 C px 32 0.729513 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904362D+00 + MO Center= 1.3D-01, -7.5D-03, 3.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.095437 2 C s 45 -2.927651 10 C s + 30 -2.378318 6 C s 6 -2.268582 1 C s + 11 -1.650816 2 C s 41 1.036518 10 C s + 2 0.791298 1 C s 31 0.643489 6 C px + 47 0.559605 10 C py 7 -0.549765 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.043915D+00 + MO Center= -5.8D-01, 8.5D-02, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.252500 1 C s 45 -3.852734 10 C s + 17 2.184434 2 C py 16 1.648746 2 C px + 2 -1.553390 1 C s 41 1.441496 10 C s + 18 -0.875400 2 C pz 7 0.794847 1 C px + 32 -0.797853 6 C py 47 0.761747 10 C py + + + center of mass + -------------- + x = 0.16205350 y = -0.23529333 z = 0.10897414 + + moments of inertia (a.u.) + ------------------ + 209.402030887715 -23.090057073929 -22.112203066192 + -23.090057073929 248.463036865231 74.747910403807 + -22.112203066192 74.747910403807 340.433408029569 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159785 -2.113833 -2.113833 4.067880 + 1 0 1 0 0.046041 3.576705 3.576705 -7.107370 + 1 0 0 1 -0.112597 -1.415246 -1.415246 2.717895 + + 2 2 0 0 -19.122623 -71.360237 -71.360237 123.597852 + 2 1 1 0 0.365905 -7.135513 -7.135513 14.636930 + 2 1 0 1 0.062365 -6.722328 -6.722328 13.507022 + 2 0 2 0 -19.444611 -60.150171 -60.150171 100.855731 + 2 0 1 1 -0.573801 23.489324 23.489324 -47.552450 + 2 0 0 2 -20.491700 -30.806502 -30.806502 41.121305 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260912 -1.549975 0.360911 -0.000079 0.000806 -0.002052 + 2 C 0.303978 -0.282459 0.272272 -0.000747 0.001309 -0.001014 + 3 H -2.892727 -2.080591 -1.550732 -0.002045 -0.001072 -0.001072 + 4 H -3.693085 -0.264599 1.131962 0.000001 0.000152 -0.001209 + 5 H -2.190993 -3.257393 1.515358 0.001453 0.001678 -0.001244 + 6 C 2.419022 -1.313626 1.151104 -0.000216 0.000327 -0.005394 + 7 H 2.402007 -3.085279 2.164908 -0.002273 0.004129 -0.000665 + 8 H 4.216742 -0.356179 0.906773 -0.001079 0.001683 -0.002360 + 9 H 0.020034 1.474395 -3.150060 0.005187 -0.014601 0.006365 + 10 C 0.375371 2.133441 -1.218155 -0.000745 0.001609 0.002019 + 11 H -1.046794 3.489939 -0.542882 0.001113 0.002649 0.006732 + 12 H 2.227949 3.048050 -1.154225 -0.000571 0.001329 -0.000105 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 2 energy= -156.369475 + string: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 104.3 + Time prior to 1st pass: 104.3 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3714684610 -2.76D+02 1.18D-04 2.86D-05 104.4 + d= 0,ls=0.0,diis 2 -156.3714741224 -5.66D-06 3.94D-05 1.75D-06 104.4 + d= 0,ls=0.0,diis 3 -156.3714739877 1.35D-07 2.62D-05 2.97D-06 104.4 + d= 0,ls=0.0,diis 4 -156.3714743674 -3.80D-07 4.63D-06 1.12D-07 104.5 + + + Total DFT energy = -156.371474367370 + One electron energy = -445.400925848154 + Coulomb energy = 193.973037322678 + Exchange-Corr. energy = -24.599734541422 + Nuclear repulsion energy = 119.656148699528 + + Numeric. integr. density = 31.999992403178 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012804D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985436 2 C s 11 0.110125 2 C s + 15 -0.095770 2 C s 30 0.033362 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011357D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 1.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.980433 1 C s 2 0.112155 1 C s + 40 -0.105815 10 C s 6 -0.095074 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011110D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.980327 10 C s 41 0.111721 10 C s + 1 0.104551 1 C s 45 -0.093116 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009986D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985135 6 C s 26 0.106541 6 C s + 30 -0.081410 6 C s 15 0.025505 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.054083D-01 + MO Center= 1.2D-01, -1.2D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332972 2 C s 45 0.243915 10 C s + 6 0.233610 1 C s 30 0.196330 6 C s + 11 0.171482 2 C s 10 -0.162370 2 C s + 26 0.112684 6 C s 25 -0.102025 6 C s + 40 -0.102288 10 C s 41 0.101506 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.906924D-01 + MO Center= -5.5D-01, -5.5D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.501566 1 C s 45 -0.416926 10 C s + 1 -0.164233 1 C s 2 0.155328 1 C s + 40 0.136128 10 C s 41 -0.128016 10 C s + 13 -0.100688 2 C py 23 0.099722 5 H s + 12 -0.098141 2 C px 19 0.092904 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.788222D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415083 6 C s 45 -0.348313 10 C s + 6 -0.224457 1 C s 26 0.172362 6 C s + 25 -0.163755 6 C s 12 0.153015 2 C px + 40 0.113476 10 C s 41 -0.108621 10 C s + 34 0.096802 7 H s 13 -0.093868 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.193207D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.467924 2 C s 30 -0.281364 6 C s + 45 -0.192898 10 C s 6 -0.186817 1 C s + 27 -0.179003 6 C px 3 0.144225 1 C px + 43 -0.141556 10 C py 11 0.138271 2 C s + 10 -0.134419 2 C s 34 -0.124912 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.520811D-01 + MO Center= 4.6D-01, -3.0D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.228284 6 C py 3 -0.170210 1 C px + 34 -0.158797 7 H s 32 0.145223 6 C py + 13 0.144449 2 C py 12 0.137460 2 C px + 36 0.132539 8 H s 42 0.129011 10 C px + 35 -0.126717 7 H s 27 0.116794 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.440643D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.198076 6 C px 4 0.194981 1 C py + 42 -0.177193 10 C px 12 -0.174628 2 C px + 23 -0.153477 5 H s 51 -0.147035 12 H s + 8 0.139451 1 C py 30 0.132071 6 C s + 43 -0.131719 10 C py 46 -0.130496 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.330282D-01 + MO Center= -4.8D-01, 2.5D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.222206 10 C pz 5 0.186427 1 C pz + 48 0.162216 10 C pz 38 -0.159498 9 H s + 39 -0.144045 9 H s 9 0.136544 1 C pz + 4 0.134649 1 C py 43 0.134635 10 C py + 49 0.129606 11 H s 14 0.128274 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.857678D-01 + MO Center= -7.9D-01, 9.3D-02, -3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.263828 1 C pz 9 0.211113 1 C pz + 44 -0.207065 10 C pz 19 -0.183652 3 H s + 20 -0.168895 3 H s 48 -0.165149 10 C pz + 38 0.160362 9 H s 43 -0.153302 10 C py + 21 0.150896 4 H s 49 -0.143468 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.697590D-01 + MO Center= -2.6D-01, -4.7D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210416 1 C py 23 -0.195131 5 H s + 24 -0.183668 5 H s 27 -0.176902 6 C px + 42 0.171566 10 C px 8 0.169948 1 C py + 3 -0.148672 1 C px 5 -0.144917 1 C pz + 36 -0.139777 8 H s 37 -0.136614 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.627836D-01 + MO Center= 1.9D-01, 4.3D-01, -2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.254021 10 C px 12 0.232229 2 C px + 46 -0.212546 10 C px 3 -0.180700 1 C px + 27 -0.169975 6 C px 51 -0.166571 12 H s + 52 -0.162154 12 H s 16 0.145126 2 C px + 50 0.143475 11 H s 7 -0.138731 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.340473D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.243299 2 C py 43 -0.216470 10 C py + 3 -0.185522 1 C px 17 0.167529 2 C py + 47 -0.166993 10 C py 4 -0.159636 1 C py + 35 0.159837 7 H s 44 0.155733 10 C pz + 28 -0.150789 6 C py 37 -0.146386 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.411207D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331517 6 C pz 29 0.305240 6 C pz + 18 0.277392 2 C pz 14 0.268260 2 C pz + 32 0.180100 6 C py 28 0.168972 6 C py + 13 0.145250 2 C py 17 0.142617 2 C py + 39 0.132345 9 H s 20 0.128198 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.647244D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554695 6 C pz 18 0.527411 2 C pz + 14 0.323875 2 C pz 20 0.324713 3 H s + 32 -0.311366 6 C py 17 0.304127 2 C py + 39 0.299620 9 H s 29 -0.292999 6 C pz + 22 -0.217648 4 H s 50 -0.203088 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.190714D-01 + MO Center= -2.2D-01, 5.1D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252677 1 C s 45 1.216693 10 C s + 52 -0.670199 12 H s 22 -0.663576 4 H s + 24 -0.658379 5 H s 30 0.645767 6 C s + 50 -0.637318 11 H s 20 -0.626583 3 H s + 39 -0.625661 9 H s 37 -0.542890 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.572380D-01 + MO Center= -9.7D-02, 2.0D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.861450 12 H s 46 -0.800402 10 C px + 24 0.748107 5 H s 50 -0.685737 11 H s + 22 -0.662208 4 H s 39 -0.633614 9 H s + 37 0.566624 8 H s 20 -0.523580 3 H s + 8 0.489541 1 C py 7 -0.440293 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.680043D-01 + MO Center= 5.0D-01, -5.5D-01, 4.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.034973 7 H s 37 -0.894586 8 H s + 32 0.679232 6 C py 24 0.664898 5 H s + 8 0.581785 1 C py 6 0.457149 1 C s + 45 -0.449127 10 C s 52 -0.439663 12 H s + 22 -0.417352 4 H s 50 0.413698 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.836404D-01 + MO Center= -6.6D-01, 7.4D-02, -3.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.738486 1 C s 45 -1.576125 10 C s + 20 -0.831350 3 H s 24 -0.833786 5 H s + 39 0.813353 9 H s 22 -0.747504 4 H s + 50 0.719303 11 H s 52 0.710095 12 H s + 7 -0.280154 1 C px 47 -0.248964 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.902057D-01 + MO Center= 3.2D-01, -1.9D-01, -1.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.271171 6 C s 39 0.836067 9 H s + 37 -0.815875 8 H s 35 -0.761596 7 H s + 45 -0.720729 10 C s 20 0.617620 3 H s + 22 -0.575330 4 H s 50 -0.546811 11 H s + 52 0.532529 12 H s 48 0.519425 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.002686D-01 + MO Center= -1.1D-01, -2.6D-01, 2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.292045 6 C s 22 0.828719 4 H s + 35 -0.808164 7 H s 20 -0.801897 3 H s + 9 -0.793562 1 C pz 37 -0.665526 8 H s + 45 -0.642014 10 C s 50 0.620795 11 H s + 52 0.521980 12 H s 48 -0.515254 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.061727D-01 + MO Center= -7.5D-01, 4.3D-01, -5.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.066038 11 H s 39 -1.049367 9 H s + 20 0.967267 3 H s 22 -0.828788 4 H s + 48 -0.826828 10 C pz 9 0.754784 1 C pz + 47 -0.568057 10 C py 8 0.350386 1 C py + 52 0.260283 12 H s 45 -0.257122 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.354866D-01 + MO Center= 2.3D-01, -1.2D-01, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.046190 12 H s 24 1.032863 5 H s + 46 0.841202 10 C px 35 -0.776115 7 H s + 37 0.724855 8 H s 8 0.664687 1 C py + 22 -0.608028 4 H s 50 0.557945 11 H s + 45 0.503711 10 C s 32 -0.480221 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.533358D-01 + MO Center= -2.4D-01, -2.4D-02, -9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.868828 2 C s 6 -1.119124 1 C s + 45 -1.068896 10 C s 7 -0.986697 1 C px + 47 0.949890 10 C py 30 -0.731467 6 C s + 16 -0.602198 2 C px 8 -0.537278 1 C py + 48 -0.423698 10 C pz 18 -0.362548 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.458474D-01 + MO Center= 2.8D-01, -1.5D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797310 2 C py 16 1.320945 2 C px + 7 1.287440 1 C px 32 -1.191524 6 C py + 45 -1.171628 10 C s 37 1.142403 8 H s + 47 1.132818 10 C py 6 1.117483 1 C s + 35 -1.090972 7 H s 18 -0.783968 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332902D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.905396 6 C s 16 -2.596568 2 C px + 31 -2.420934 6 C px 15 -2.320900 2 C s + 17 1.242597 2 C py 32 1.178369 6 C py + 18 -1.169715 2 C pz 33 -1.010797 6 C pz + 8 -0.854405 1 C py 46 0.816889 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503844D-01 + MO Center= -3.9D-01, 8.0D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.588956 10 C px 8 0.561680 1 C py + 42 0.455923 10 C px 4 -0.446446 1 C py + 9 -0.373304 1 C pz 23 0.369352 5 H s + 51 0.353755 12 H s 47 -0.321995 10 C py + 27 -0.311777 6 C px 15 -0.286944 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.905417D-01 + MO Center= -3.3D-01, -5.2D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.064329 1 C px 3 -0.694196 1 C px + 16 0.590192 2 C px 32 -0.588021 6 C py + 46 -0.456343 10 C px 31 -0.412084 6 C px + 48 -0.361597 10 C pz 6 0.340099 1 C s + 27 0.303251 6 C px 47 0.303201 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.023514D-01 + MO Center= 3.8D-01, -5.6D-02, 3.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.787352 10 C py 29 -0.595493 6 C pz + 9 0.564156 1 C pz 33 0.531131 6 C pz + 43 -0.439332 10 C py 14 -0.394968 2 C pz + 17 0.355344 2 C py 16 -0.345578 2 C px + 49 -0.283295 11 H s 5 -0.265896 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156367D-01 + MO Center= 1.7D-01, 2.2D-01, -4.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.722234 10 C py 16 0.712079 2 C px + 48 0.668449 10 C pz 15 -0.612364 2 C s + 8 0.605548 1 C py 43 0.507909 10 C py + 7 0.501368 1 C px 44 -0.474708 10 C pz + 30 -0.438347 6 C s 18 0.429433 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678449D-01 + MO Center= -3.5D-01, 1.3D-01, -8.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.910252 10 C pz 9 -0.798729 1 C pz + 8 -0.573110 1 C py 44 -0.565045 10 C pz + 47 0.549222 10 C py 5 0.481137 1 C pz + 19 -0.346496 3 H s 38 0.340905 9 H s + 4 0.331838 1 C py 21 0.307814 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.135959D-01 + MO Center= 6.5D-01, -3.0D-01, 3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.758587 6 C pz 29 -0.668557 6 C pz + 32 0.513650 6 C py 17 -0.483773 2 C py + 28 -0.455443 6 C py 16 0.414102 2 C px + 48 -0.391074 10 C pz 30 -0.363718 6 C s + 14 0.339447 2 C pz 9 -0.279874 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.428053D-01 + MO Center= 2.9D-01, -1.4D-01, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.878571 2 C py 16 0.717586 2 C px + 47 0.701009 10 C py 13 -0.643190 2 C py + 8 0.512000 1 C py 48 -0.508219 10 C pz + 34 0.476748 7 H s 7 0.473956 1 C px + 30 -0.384573 6 C s 51 -0.362320 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.510234D-01 + MO Center= 9.7D-01, -5.3D-01, 5.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.652832 8 H s 7 0.640750 1 C px + 12 -0.557028 2 C px 31 0.532992 6 C px + 30 0.515559 6 C s 34 -0.469385 7 H s + 27 -0.435989 6 C px 17 0.430160 2 C py + 16 0.376153 2 C px 46 0.370649 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.880705D-01 + MO Center= -8.2D-02, -1.7D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.523038 2 C pz 16 1.219673 2 C px + 30 -1.087792 6 C s 9 -1.054798 1 C pz + 46 -0.775764 10 C px 45 0.746004 10 C s + 6 0.645837 1 C s 14 -0.587225 2 C pz + 48 -0.496350 10 C pz 20 -0.478138 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.340847D-01 + MO Center= -1.7D-01, -2.2D-02, -8.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.185649 2 C px 8 1.179004 1 C py + 17 -1.064961 2 C py 48 0.969434 10 C pz + 30 -0.868825 6 C s 46 -0.856235 10 C px + 9 0.745908 1 C pz 22 -0.713597 4 H s + 50 -0.703249 11 H s 47 0.698462 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.743598D-01 + MO Center= -6.1D-01, 8.8D-02, -3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951056 2 C px 30 -0.797501 6 C s + 18 0.623053 2 C pz 19 0.520964 3 H s + 38 0.496148 9 H s 8 0.480976 1 C py + 20 -0.480200 3 H s 21 0.480282 4 H s + 17 -0.468783 2 C py 46 -0.460500 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.944103D-01 + MO Center= 1.6D-01, -2.4D-03, -4.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.382734 10 C px 17 -1.036634 2 C py + 16 -0.866998 2 C px 52 -0.858167 12 H s + 8 0.817757 1 C py 9 -0.778327 1 C pz + 6 -0.755178 1 C s 24 0.741982 5 H s + 37 -0.699353 8 H s 35 0.673636 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042027D+00 + MO Center= -6.2D-01, 3.9D-02, -3.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.794651 3 H s 18 0.699913 2 C pz + 19 -0.620618 3 H s 39 0.574888 9 H s + 50 -0.562167 11 H s 21 0.514731 4 H s + 38 -0.508865 9 H s 49 0.500145 11 H s + 22 -0.492864 4 H s 37 -0.458380 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.054966D+00 + MO Center= 7.1D-01, -4.8D-01, 4.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.408775 6 C py 35 1.257707 7 H s + 37 -1.233877 8 H s 31 0.878015 6 C px + 46 -0.778930 10 C px 22 0.723635 4 H s + 28 -0.697872 6 C py 8 -0.582686 1 C py + 33 -0.555619 6 C pz 52 0.544942 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.080802D+00 + MO Center= -6.9D-01, 3.5D-01, -7.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.104787 9 H s 20 -0.963727 3 H s + 50 -0.837507 11 H s 22 0.771014 4 H s + 38 -0.711677 9 H s 19 0.571563 3 H s + 9 -0.529912 1 C pz 48 0.521828 10 C pz + 49 0.500310 11 H s 21 -0.443103 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.089182D+00 + MO Center= -3.3D-01, -3.2D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.857193 5 H s 24 -0.663443 5 H s + 51 -0.623217 12 H s 32 -0.604552 6 C py + 46 0.501883 10 C px 31 -0.495334 6 C px + 17 -0.482334 2 C py 7 -0.411193 1 C px + 16 -0.409111 2 C px 49 0.401196 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.114274D+00 + MO Center= 3.4D-01, -5.2D-02, 8.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.938165 5 H s 52 0.871817 12 H s + 51 -0.809634 12 H s 23 -0.671085 5 H s + 35 -0.628954 7 H s 37 -0.598826 8 H s + 31 0.579360 6 C px 30 0.476730 6 C s + 6 -0.451043 1 C s 27 -0.385862 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148170D+00 + MO Center= -4.9D-01, 4.3D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.914153 10 C py 52 -0.908239 12 H s + 24 0.704235 5 H s 8 0.699564 1 C py + 46 0.609999 10 C px 6 -0.575984 1 C s + 50 -0.572738 11 H s 49 0.518178 11 H s + 38 0.512064 9 H s 45 0.491194 10 C s + + Vector 47 Occ=0.000000D+00 E= 1.165334D+00 + MO Center= 1.5D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.711480 2 C px 30 -1.646946 6 C s + 31 1.427291 6 C px 17 -1.373647 2 C py + 18 1.243596 2 C pz 45 0.765312 10 C s + 35 -0.741697 7 H s 37 -0.690190 8 H s + 15 0.680234 2 C s 8 0.665708 1 C py + + Vector 48 Occ=0.000000D+00 E= 1.426910D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.310564 6 C s 26 -1.255523 6 C s + 11 -0.927923 2 C s 15 0.891498 2 C s + 16 -0.828872 2 C px 37 -0.625137 8 H s + 35 -0.597660 7 H s 45 0.552107 10 C s + 2 -0.544462 1 C s 41 -0.539345 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515699D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088225 2 C py 32 -2.258193 6 C py + 16 2.231451 2 C px 45 -1.553121 10 C s + 31 -1.424112 6 C px 18 -1.337968 2 C pz + 6 1.305256 1 C s 33 1.021372 6 C pz + 7 0.832214 1 C px 35 -0.811044 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749196D+00 + MO Center= 4.5D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.684392 6 C s 6 -2.115033 1 C s + 16 -1.827635 2 C px 45 -1.781552 10 C s + 15 -1.718496 2 C s 26 -1.296658 6 C s + 41 0.967450 10 C s 2 0.957167 1 C s + 31 -0.855896 6 C px 32 0.696564 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907885D+00 + MO Center= 9.4D-02, -3.6D-02, 3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.034083 2 C s 45 -2.862303 10 C s + 6 -2.425170 1 C s 30 -2.284507 6 C s + 11 -1.642087 2 C s 41 1.013346 10 C s + 2 0.848683 1 C s 31 0.613307 6 C px + 7 -0.574884 1 C px 47 0.517838 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.039745D+00 + MO Center= -5.6D-01, 1.1D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.186103 1 C s 45 -3.904673 10 C s + 17 2.182139 2 C py 16 1.623754 2 C px + 2 -1.539527 1 C s 41 1.452914 10 C s + 18 -0.910305 2 C pz 32 -0.826627 6 C py + 7 0.773565 1 C px 47 0.739329 10 C py + + + center of mass + -------------- + x = 0.16250237 y = -0.23450456 z = 0.10626255 + + moments of inertia (a.u.) + ------------------ + 211.090432892170 -22.831412992975 -22.525369418233 + -22.831412992975 249.689865958048 76.112477679411 + -22.525369418233 76.112477679411 340.816998853079 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158613 -2.112762 -2.112762 4.066910 + 1 0 1 0 0.046647 3.547366 3.547366 -7.048084 + 1 0 0 1 -0.121529 -1.359848 -1.359848 2.598167 + + 2 2 0 0 -19.093146 -71.364664 -71.364664 123.636183 + 2 1 1 0 0.320285 -7.038571 -7.038571 14.397427 + 2 1 0 1 0.091066 -6.841681 -6.841681 13.774428 + 2 0 2 0 -19.410254 -60.330629 -60.330629 101.251004 + 2 0 1 1 -0.666116 23.918060 23.918060 -48.502237 + 2 0 0 2 -20.483835 -31.186472 -31.186472 41.889110 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.258451 -1.550360 0.365399 0.000535 0.000961 -0.001070 + 2 C 0.306968 -0.286117 0.264297 -0.000516 0.000911 0.000851 + 3 H -2.879883 -2.070030 -1.550960 -0.001047 -0.000451 -0.000829 + 4 H -3.693867 -0.264619 1.133697 -0.000635 0.000131 -0.001031 + 5 H -2.203407 -3.263348 1.515620 0.000703 0.000977 -0.000887 + 6 C 2.418635 -1.312347 1.166573 -0.000031 0.000480 -0.002650 + 7 H 2.417272 -3.102710 2.153565 -0.000931 0.002341 -0.001144 + 8 H 4.220875 -0.366559 0.915274 -0.001127 0.001010 -0.002174 + 9 H -0.005883 1.575853 -3.195418 0.002535 -0.008425 0.003747 + 10 C 0.374698 2.133596 -1.235403 0.000150 -0.000002 0.002553 + 11 H -1.062813 3.480816 -0.586219 0.000778 0.001223 0.002617 + 12 H 2.223520 3.053877 -1.152581 -0.000414 0.000845 0.000017 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 3 energy= -156.371474 + string: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 104.7 + Time prior to 1st pass: 104.7 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3723928643 -2.76D+02 1.26D-04 3.76D-05 104.8 + d= 0,ls=0.0,diis 2 -156.3723995339 -6.67D-06 5.11D-05 3.12D-06 104.8 + d= 0,ls=0.0,diis 3 -156.3723996255 -9.15D-08 2.64D-05 2.61D-06 104.8 + d= 0,ls=0.0,diis 4 -156.3723999518 -3.26D-07 5.82D-06 1.25D-07 104.9 + + + Total DFT energy = -156.372399951838 + One electron energy = -445.029454500436 + Coulomb energy = 193.783835147400 + Exchange-Corr. energy = -24.596137983548 + Nuclear repulsion energy = 119.469357384746 + + Numeric. integr. density = 31.999998106036 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012922D+01 + MO Center= 1.6D-01, -1.6D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985501 2 C s 11 0.110034 2 C s + 15 -0.095274 2 C s 30 0.033071 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011310D+01 + MO Center= -1.1D+00, -7.5D-01, 1.6D-01, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.967678 1 C s 40 -0.190548 10 C s + 2 0.110890 1 C s 6 -0.094499 1 C s + 45 0.026318 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011174D+01 + MO Center= 1.5D-01, 1.1D+00, -6.3D-01, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.967437 10 C s 1 0.189362 1 C s + 41 0.109957 10 C s 45 -0.090827 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010061D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985120 6 C s 26 0.106483 6 C s + 30 -0.081096 6 C s 15 0.025208 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.041903D-01 + MO Center= 1.2D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333917 2 C s 45 0.240323 10 C s + 6 0.238054 1 C s 30 0.197098 6 C s + 11 0.171668 2 C s 10 -0.162253 2 C s + 26 0.113021 6 C s 25 -0.102328 6 C s + 40 -0.100918 10 C s 41 0.100388 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.904604D-01 + MO Center= -5.3D-01, -6.9D-03, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.492586 1 C s 45 -0.426984 10 C s + 1 -0.161482 1 C s 2 0.152788 1 C s + 40 0.139657 10 C s 41 -0.131581 10 C s + 13 -0.101325 2 C py 23 0.097925 5 H s + 12 -0.095134 2 C px 19 0.091604 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.789325D-01 + MO Center= 4.7D-01, -1.5D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415473 6 C s 45 -0.339934 10 C s + 6 -0.237221 1 C s 26 0.172428 6 C s + 25 -0.163658 6 C s 12 0.154239 2 C px + 40 0.110865 10 C s 41 -0.106239 10 C s + 34 0.096079 7 H s 36 0.093557 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.208339D-01 + MO Center= 4.5D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464532 2 C s 30 -0.282177 6 C s + 6 -0.188146 1 C s 45 -0.187314 10 C s + 27 -0.179083 6 C px 3 0.142214 1 C px + 43 -0.140234 10 C py 11 0.138504 2 C s + 10 -0.134333 2 C s 34 -0.127147 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.517734D-01 + MO Center= 4.5D-01, -2.9D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225480 6 C py 3 -0.174110 1 C px + 34 -0.154689 7 H s 13 0.150683 2 C py + 32 0.144496 6 C py 12 0.135750 2 C px + 36 0.132916 8 H s 42 0.131076 10 C px + 35 -0.123656 7 H s 27 0.120557 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.442896D-01 + MO Center= 1.5D-01, -1.9D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.198552 6 C px 4 0.197051 1 C py + 12 -0.177480 2 C px 42 -0.176036 10 C px + 23 -0.154792 5 H s 51 -0.144316 12 H s + 8 0.141244 1 C py 46 -0.129495 10 C px + 43 -0.127676 10 C py 30 0.125050 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.308379D-01 + MO Center= -5.4D-01, 2.0D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.212382 10 C pz 5 0.202618 1 C pz + 48 0.156570 10 C pz 38 -0.149527 9 H s + 9 0.148632 1 C pz 19 -0.138074 3 H s + 39 -0.136833 9 H s 4 0.132282 1 C py + 14 0.132814 2 C pz 43 0.132200 10 C py + + Vector 12 Occ=2.000000D+00 E=-3.843844D-01 + MO Center= -7.3D-01, 1.8D-01, -4.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.250637 1 C pz 44 -0.222154 10 C pz + 9 0.200677 1 C pz 48 -0.176904 10 C pz + 19 -0.174738 3 H s 38 0.170470 9 H s + 20 -0.159400 3 H s 43 -0.156460 10 C py + 39 0.153719 9 H s 21 0.150410 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.691528D-01 + MO Center= -1.0D-01, -2.4D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.219435 10 C px 4 0.207621 1 C py + 23 -0.184791 5 H s 24 -0.174987 5 H s + 46 0.171044 10 C px 8 0.165278 1 C py + 51 0.155759 12 H s 52 0.146870 12 H s + 27 -0.139564 6 C px 28 -0.136180 6 C py + + Vector 14 Occ=2.000000D+00 E=-3.647886D-01 + MO Center= 3.6D-02, 1.9D-01, -9.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.233663 2 C px 42 -0.214419 10 C px + 3 -0.195783 1 C px 27 -0.194032 6 C px + 46 -0.181409 10 C px 7 -0.150385 1 C px + 16 0.146463 2 C px 50 0.135037 11 H s + 51 -0.134180 12 H s 52 -0.128484 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.343965D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.232718 2 C py 43 -0.214148 10 C py + 3 -0.195013 1 C px 47 -0.166105 10 C py + 17 0.159842 2 C py 4 -0.157506 1 C py + 35 0.156188 7 H s 37 -0.151928 8 H s + 7 -0.149187 1 C px 12 0.149062 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.413042D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332260 6 C pz 29 0.305840 6 C pz + 18 0.273477 2 C pz 14 0.264791 2 C pz + 32 0.177745 6 C py 28 0.166172 6 C py + 13 0.151969 2 C py 17 0.148198 2 C py + 39 0.131328 9 H s 20 0.129015 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.565211D-02 + MO Center= 5.2D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.556159 6 C pz 18 0.521443 2 C pz + 14 0.321491 2 C pz 17 0.309460 2 C py + 20 0.306528 3 H s 32 -0.305253 6 C py + 39 0.303544 9 H s 29 -0.294938 6 C pz + 22 -0.224993 4 H s 50 -0.208900 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.200528D-01 + MO Center= -2.2D-01, 5.4D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.258986 1 C s 45 1.227523 10 C s + 52 -0.685516 12 H s 24 -0.666273 5 H s + 22 -0.660233 4 H s 30 0.645029 6 C s + 50 -0.641921 11 H s 20 -0.630689 3 H s + 39 -0.617751 9 H s 37 -0.541871 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584355D-01 + MO Center= -1.3D-01, 2.2D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.866736 12 H s 46 0.806915 10 C px + 24 -0.744219 5 H s 50 0.700120 11 H s + 22 0.680408 4 H s 39 0.625039 9 H s + 37 -0.568202 8 H s 20 0.530976 3 H s + 8 -0.497382 1 C py 7 0.447856 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.674822D-01 + MO Center= 4.7D-01, -5.5D-01, 4.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.040853 7 H s 37 -0.866527 8 H s + 32 0.672292 6 C py 24 0.614419 5 H s + 8 0.553078 1 C py 45 -0.547410 10 C s + 6 0.542607 1 C s 22 -0.448548 4 H s + 50 0.429213 11 H s 20 -0.397491 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.836660D-01 + MO Center= -6.1D-01, 4.2D-02, -3.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.699586 1 C s 45 -1.564113 10 C s + 24 -0.891104 5 H s 20 -0.820580 3 H s + 39 0.804812 9 H s 52 0.737173 12 H s + 50 0.695606 11 H s 22 -0.687684 4 H s + 37 0.290317 8 H s 7 -0.284886 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.902680D-01 + MO Center= 4.9D-01, -2.7D-01, -3.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.391485 6 C s 37 -0.875589 8 H s + 35 -0.840694 7 H s 39 0.798599 9 H s + 45 -0.798486 10 C s 52 0.564197 12 H s + 20 0.560013 3 H s 22 -0.517963 4 H s + 24 0.518293 5 H s 6 -0.499852 1 C s + + Vector 23 Occ=0.000000D+00 E= 2.007296D-01 + MO Center= -3.7D-01, -3.2D-01, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.162320 6 C s 20 -0.928703 3 H s + 22 0.905221 4 H s 9 -0.886290 1 C pz + 35 -0.737564 7 H s 50 0.603101 11 H s + 37 -0.577970 8 H s 45 -0.526211 10 C s + 48 -0.496696 10 C pz 24 0.456990 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.050368D-01 + MO Center= -6.6D-01, 5.5D-01, -5.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.116457 11 H s 39 1.073266 9 H s + 20 -0.873842 3 H s 48 0.848198 10 C pz + 22 0.796449 4 H s 9 -0.677359 1 C pz + 47 0.604989 10 C py 8 -0.356440 1 C py + 30 -0.315165 6 C s 35 0.271151 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.353224D-01 + MO Center= 2.5D-01, -6.0D-02, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.075827 12 H s 24 1.006907 5 H s + 46 0.861247 10 C px 37 0.761322 8 H s + 35 -0.724034 7 H s 8 0.648132 1 C py + 22 -0.616801 4 H s 50 0.549578 11 H s + 32 -0.476368 6 C py 7 -0.463516 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.515689D-01 + MO Center= -2.4D-01, -1.1D-02, -9.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.871041 2 C s 6 -1.135127 1 C s + 45 -1.049913 10 C s 7 -0.966043 1 C px + 47 0.923897 10 C py 30 -0.716994 6 C s + 16 -0.599174 2 C px 8 -0.557109 1 C py + 48 -0.484092 10 C pz 18 -0.352132 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.461764D-01 + MO Center= 2.7D-01, -1.8D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.806695 2 C py 7 1.303281 1 C px + 16 1.292269 2 C px 32 -1.165363 6 C py + 37 1.131470 8 H s 45 -1.134880 10 C s + 6 1.124687 1 C s 47 1.127071 10 C py + 35 -1.086110 7 H s 18 -0.795502 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.343883D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.885971 6 C s 16 -2.602467 2 C px + 31 -2.411387 6 C px 15 -2.323262 2 C s + 17 1.219193 2 C py 18 -1.188948 2 C pz + 32 1.194746 6 C py 33 -1.052285 6 C pz + 8 -0.858406 1 C py 46 0.816798 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.497360D-01 + MO Center= -3.8D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.595464 10 C px 8 0.556790 1 C py + 42 0.457358 10 C px 4 -0.441834 1 C py + 9 -0.376027 1 C pz 23 0.371506 5 H s + 51 0.353598 12 H s 27 -0.314468 6 C px + 47 -0.294214 10 C py 5 0.273800 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.903390D-01 + MO Center= -2.2D-01, -4.1D-01, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.016256 1 C px 3 -0.660035 1 C px + 32 -0.609495 6 C py 16 0.497956 2 C px + 46 -0.453520 10 C px 47 0.435624 10 C py + 31 -0.412263 6 C px 48 -0.369456 10 C pz + 34 -0.309151 7 H s 6 0.301924 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.007187D-01 + MO Center= 3.3D-01, -1.2D-01, 5.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.719246 10 C py 29 -0.584233 6 C pz + 9 0.563486 1 C pz 33 0.497109 6 C pz + 43 -0.406610 10 C py 14 -0.402615 2 C pz + 16 -0.401065 2 C px 17 0.313535 2 C py + 7 -0.270642 1 C px 13 -0.267758 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.135693D-01 + MO Center= 1.3D-01, 2.0D-01, -4.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.741648 10 C py 16 0.729079 2 C px + 48 0.672182 10 C pz 15 -0.652695 2 C s + 8 0.608720 1 C py 7 0.536118 1 C px + 43 0.505431 10 C py 44 -0.460636 10 C pz + 18 0.445207 2 C pz 30 -0.446357 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.680535D-01 + MO Center= -3.8D-01, 1.1D-01, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.893015 10 C pz 9 0.845849 1 C pz + 8 0.561097 1 C py 44 0.545838 10 C pz + 47 -0.503789 10 C py 5 -0.498967 1 C pz + 19 0.345547 3 H s 38 -0.344263 9 H s + 4 -0.337903 1 C py 21 -0.303389 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.120037D-01 + MO Center= 6.8D-01, -3.5D-01, 3.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.797792 6 C pz 29 -0.703235 6 C pz + 32 0.497774 6 C py 28 -0.443147 6 C py + 17 -0.409038 2 C py 16 0.352649 2 C px + 14 0.349137 2 C pz 48 -0.326329 10 C pz + 18 -0.301154 2 C pz 9 -0.270609 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.418092D-01 + MO Center= 1.5D-01, -1.7D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.000817 2 C py 47 0.770958 10 C py + 13 -0.645849 2 C py 16 0.627334 2 C px + 7 0.607384 1 C px 48 -0.511503 10 C pz + 8 0.481212 1 C py 34 0.444883 7 H s + 18 -0.379650 2 C pz 23 0.370830 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.511346D-01 + MO Center= 1.1D+00, -6.0D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.665517 8 H s 31 -0.614054 6 C px + 7 -0.588983 1 C px 12 0.526804 2 C px + 34 0.522754 7 H s 30 -0.517083 6 C s + 27 0.455745 6 C px 46 -0.356551 10 C px + 16 -0.333677 2 C px 33 -0.321535 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.934202D-01 + MO Center= -7.2D-02, -5.0D-02, 6.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.480671 2 C pz 16 1.366252 2 C px + 30 -1.177409 6 C s 9 -1.059439 1 C pz + 46 -0.824027 10 C px 45 0.722972 10 C s + 6 0.700651 1 C s 48 -0.655614 10 C pz + 14 -0.549706 2 C pz 24 0.507837 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.354983D-01 + MO Center= -1.6D-01, -1.0D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.172082 2 C px 8 1.145694 1 C py + 17 -1.021759 2 C py 48 0.956635 10 C pz + 46 -0.882778 10 C px 30 -0.839425 6 C s + 9 0.764388 1 C pz 22 -0.709885 4 H s + 50 -0.708995 11 H s 47 0.697171 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.738776D-01 + MO Center= -5.7D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959559 2 C px 30 -0.781739 6 C s + 18 0.568282 2 C pz 19 0.504456 3 H s + 38 0.502963 9 H s 21 0.481664 4 H s + 46 -0.479256 10 C px 49 0.474298 11 H s + 8 0.470676 1 C py 17 -0.455281 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.951471D-01 + MO Center= 1.2D-01, -8.1D-02, -7.9D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.336136 10 C px 17 -1.046610 2 C py + 8 0.871984 1 C py 52 -0.817679 12 H s + 16 -0.806970 2 C px 9 -0.776451 1 C pz + 24 0.772341 5 H s 6 -0.727595 1 C s + 37 -0.697422 8 H s 35 0.691603 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042178D+00 + MO Center= -6.0D-01, 1.4D-01, -3.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.746216 3 H s 18 0.696569 2 C pz + 39 0.635214 9 H s 19 -0.591650 3 H s + 50 -0.594598 11 H s 38 -0.558031 9 H s + 49 0.514556 11 H s 21 0.511169 4 H s + 22 -0.491844 4 H s 33 -0.416738 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.054396D+00 + MO Center= 7.6D-01, -4.9D-01, 4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.417969 6 C py 35 1.279487 7 H s + 37 -1.232447 8 H s 31 0.862380 6 C px + 46 -0.763143 10 C px 28 -0.705693 6 C py + 22 0.681169 4 H s 8 -0.574130 1 C py + 33 -0.563853 6 C pz 52 0.538505 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078324D+00 + MO Center= -8.2D-01, 2.8D-01, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.055847 9 H s 20 1.012601 3 H s + 50 0.853629 11 H s 22 -0.820136 4 H s + 38 0.671941 9 H s 19 -0.614777 3 H s + 9 0.559504 1 C pz 48 -0.525769 10 C pz + 49 -0.496731 11 H s 21 0.475572 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088940D+00 + MO Center= -2.5D-01, -2.9D-01, 1.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.848096 5 H s 24 -0.653641 5 H s + 51 -0.648389 12 H s 32 -0.640146 6 C py + 31 -0.515732 6 C px 46 0.490243 10 C px + 17 -0.472161 2 C py 7 -0.429468 1 C px + 52 0.411987 12 H s 16 -0.401405 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.112741D+00 + MO Center= 4.1D-01, -3.6D-02, 9.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.918238 12 H s 24 0.902307 5 H s + 51 -0.817516 12 H s 23 -0.666834 5 H s + 31 0.641893 6 C px 37 -0.642879 8 H s + 35 -0.622617 7 H s 30 0.429254 6 C s + 6 -0.415139 1 C s 27 -0.407368 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147827D+00 + MO Center= -6.2D-01, 3.8D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.879749 12 H s 47 -0.839788 10 C py + 8 -0.772308 1 C py 24 -0.732710 5 H s + 46 -0.612582 10 C px 45 -0.570243 10 C s + 50 0.551542 11 H s 6 0.541984 1 C s + 49 -0.510310 11 H s 21 0.497300 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.168173D+00 + MO Center= 1.9D-01, -1.9D-01, 1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738847 2 C px 30 -1.668066 6 C s + 31 1.403872 6 C px 17 -1.380236 2 C py + 18 1.280080 2 C pz 35 -0.718245 7 H s + 45 0.707529 10 C s 15 0.702804 2 C s + 37 -0.702496 8 H s 32 -0.674349 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425558D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.298093 6 C s 26 -1.251602 6 C s + 11 -0.929195 2 C s 15 0.905584 2 C s + 16 -0.816304 2 C px 37 -0.626225 8 H s + 35 -0.597862 7 H s 45 0.546022 10 C s + 2 -0.541379 1 C s 41 -0.543603 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511608D+00 + MO Center= 6.4D-01, -4.3D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.094970 2 C py 32 -2.233667 6 C py + 16 2.216867 2 C px 45 -1.500886 10 C s + 31 -1.403929 6 C px 18 -1.336724 2 C pz + 6 1.328142 1 C s 33 0.996613 6 C pz + 7 0.842435 1 C px 35 -0.791214 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745578D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.714634 6 C s 6 -2.034969 1 C s + 45 -1.814602 10 C s 16 -1.792903 2 C px + 15 -1.766980 2 C s 26 -1.304523 6 C s + 41 0.965789 10 C s 2 0.936150 1 C s + 31 -0.877780 6 C px 11 0.707583 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909085D+00 + MO Center= 6.1D-02, -5.5D-02, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.970281 2 C s 45 -2.803671 10 C s + 6 -2.542226 1 C s 30 -2.210869 6 C s + 11 -1.632085 2 C s 41 0.992845 10 C s + 2 0.895869 1 C s 7 -0.587716 1 C px + 31 0.577766 6 C px 52 0.491655 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035764D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.141770 1 C s 45 -3.934162 10 C s + 17 2.176288 2 C py 16 1.611796 2 C px + 2 -1.528138 1 C s 41 1.460030 10 C s + 18 -0.932926 2 C pz 32 -0.844926 6 C py + 7 0.760377 1 C px 47 0.716199 10 C py + + + center of mass + -------------- + x = 0.16153482 y = -0.23461571 z = 0.10258768 + + moments of inertia (a.u.) + ------------------ + 213.166988720604 -22.404977607141 -22.932159046627 + -22.404977607141 250.479787876833 77.519279607299 + -22.932159046627 77.519279607299 341.270845167800 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156452 -2.094766 -2.094766 4.033079 + 1 0 1 0 0.051192 3.531254 3.531254 -7.011315 + 1 0 0 1 -0.123885 -1.301373 -1.301373 2.478861 + + 2 2 0 0 -19.077457 -71.257905 -71.257905 123.438353 + 2 1 1 0 0.277025 -6.899888 -6.899888 14.076801 + 2 1 0 1 0.121666 -6.964370 -6.964370 14.050406 + 2 0 2 0 -19.375780 -60.641230 -60.641230 101.906680 + 2 0 1 1 -0.749430 24.354646 24.354646 -49.458723 + 2 0 0 2 -20.459670 -31.551170 -31.551170 42.642670 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.255598 -1.550761 0.368679 0.001357 0.001139 -0.000042 + 2 C 0.309349 -0.293088 0.249009 -0.000555 0.000206 0.000956 + 3 H -2.866567 -2.054432 -1.551328 0.000567 0.000475 -0.000032 + 4 H -3.690726 -0.265171 1.138954 -0.001015 -0.000239 -0.000801 + 5 H -2.218927 -3.269800 1.513150 -0.000332 0.000452 -0.000491 + 6 C 2.413357 -1.316688 1.180495 -0.000560 0.000387 -0.000661 + 7 H 2.431049 -3.117138 2.154631 0.001168 0.001030 -0.001278 + 8 H 4.222269 -0.385249 0.942105 -0.001555 -0.000337 -0.001292 + 9 H -0.024419 1.675115 -3.235604 0.001020 -0.003307 0.001560 + 10 C 0.371357 2.138038 -1.251727 0.000267 -0.000954 0.002506 + 11 H -1.068876 3.483680 -0.608645 0.000513 0.000905 -0.000298 + 12 H 2.218486 3.056674 -1.153133 -0.000875 0.000243 -0.000126 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 4 energy= -156.372400 + string: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 105.1 + Time prior to 1st pass: 105.1 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3726770771 -2.76D+02 1.49D-04 5.52D-05 105.2 + d= 0,ls=0.0,diis 2 -156.3726863350 -9.26D-06 6.77D-05 5.70D-06 105.2 + d= 0,ls=0.0,diis 3 -156.3726866350 -3.00D-07 3.28D-05 3.60D-06 105.3 + d= 0,ls=0.0,diis 4 -156.3726871003 -4.65D-07 6.13D-06 1.20D-07 105.3 + + + Total DFT energy = -156.372687100265 + One electron energy = -444.829291989603 + Coulomb energy = 193.681554119321 + Exchange-Corr. energy = -24.593509471843 + Nuclear repulsion energy = 119.368560241860 + + Numeric. integr. density = 31.999993919873 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012982D+01 + MO Center= 1.6D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985521 2 C s 11 0.109986 2 C s + 15 -0.095034 2 C s 30 0.032958 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011296D+01 + MO Center= -1.0D+00, -6.1D-01, 1.0D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.932273 1 C s 40 -0.322279 10 C s + 2 0.107148 1 C s 6 -0.092092 1 C s + 41 -0.038929 10 C s 45 0.038411 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011213D+01 + MO Center= 4.6D-02, 9.2D-01, -5.8D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.931869 10 C s 1 0.321156 1 C s + 41 0.105546 10 C s 45 -0.086195 10 C s + 2 0.034504 1 C s 10 0.025025 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010112D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985108 6 C s 26 0.106454 6 C s + 30 -0.080974 6 C s 15 0.025105 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.036079D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.334103 2 C s 6 0.240079 1 C s + 45 0.238556 10 C s 30 0.197716 6 C s + 11 0.171782 2 C s 10 -0.162199 2 C s + 26 0.113173 6 C s 25 -0.102480 6 C s + 40 -0.100195 10 C s 1 -0.099600 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.902942D-01 + MO Center= -5.1D-01, 2.3D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486897 1 C s 45 -0.433433 10 C s + 1 -0.159681 1 C s 2 0.151096 1 C s + 40 0.141903 10 C s 41 -0.133839 10 C s + 13 -0.102141 2 C py 23 0.096868 5 H s + 12 -0.092748 2 C px 19 0.090557 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.789894D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415745 6 C s 45 -0.333357 10 C s + 6 -0.245894 1 C s 26 0.172534 6 C s + 25 -0.163667 6 C s 12 0.155392 2 C px + 40 0.108815 10 C s 41 -0.104366 10 C s + 34 0.095711 7 H s 36 0.094000 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.214153D-01 + MO Center= 4.5D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.462996 2 C s 30 -0.282304 6 C s + 6 -0.188922 1 C s 45 -0.184832 10 C s + 27 -0.178857 6 C px 3 0.141212 1 C px + 43 -0.139798 10 C py 11 0.138612 2 C s + 10 -0.134290 2 C s 34 -0.127918 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.517092D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222586 6 C py 3 -0.175448 1 C px + 13 0.154369 2 C py 34 -0.151639 7 H s + 32 0.143213 6 C py 36 0.134350 8 H s + 12 0.132258 2 C px 42 0.130279 10 C px + 27 0.125017 6 C px 35 -0.121440 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.443459D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197486 1 C py 27 0.196783 6 C px + 12 -0.180682 2 C px 42 -0.177206 10 C px + 23 -0.155097 5 H s 51 -0.143816 12 H s + 8 0.141591 1 C py 46 -0.130267 10 C px + 43 -0.124725 10 C py 30 0.122812 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.298355D-01 + MO Center= -5.7D-01, 1.7D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.209946 1 C pz 44 0.208039 10 C pz + 9 0.154252 1 C pz 48 0.153981 10 C pz + 38 -0.143322 9 H s 19 -0.141968 3 H s + 14 0.134379 2 C pz 21 0.132534 4 H s + 4 0.131713 1 C py 20 -0.131640 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.835948D-01 + MO Center= -7.1D-01, 2.4D-01, -4.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.242485 1 C pz 44 -0.230853 10 C pz + 9 0.194225 1 C pz 48 -0.184004 10 C pz + 38 0.173739 9 H s 19 -0.168706 3 H s + 39 0.158608 9 H s 43 -0.154986 10 C py + 20 -0.153298 3 H s 21 0.151927 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.691214D-01 + MO Center= 5.5D-02, -3.5D-02, 4.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.251277 10 C px 4 0.197194 1 C py + 46 0.198063 10 C px 51 0.176094 12 H s + 23 -0.169650 5 H s 52 0.165969 12 H s + 24 -0.160892 5 H s 8 0.155006 1 C py + 28 -0.155239 6 C py 5 -0.121346 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.654449D-01 + MO Center= -1.1D-01, -3.5D-02, -8.1D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230589 2 C px 27 -0.210322 6 C px + 3 -0.206276 1 C px 42 -0.175623 10 C px + 7 -0.158675 1 C px 46 -0.150780 10 C px + 16 0.144934 2 C px 50 0.120818 11 H s + 22 0.118396 4 H s 31 -0.116140 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.345008D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227926 2 C py 43 -0.214500 10 C py + 3 -0.199567 1 C px 47 -0.166962 10 C py + 17 0.156422 2 C py 4 -0.155316 1 C py + 12 0.154552 2 C px 35 0.154409 7 H s + 37 -0.153927 8 H s 7 -0.152623 1 C px + + Vector 16 Occ=2.000000D+00 E=-2.414581D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331243 6 C pz 29 0.304983 6 C pz + 18 0.270551 2 C pz 14 0.262873 2 C pz + 32 0.178490 6 C py 28 0.166254 6 C py + 13 0.155433 2 C py 17 0.151699 2 C py + 39 0.130340 9 H s 20 0.128914 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.530174D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.555379 6 C pz 18 0.519039 2 C pz + 14 0.319874 2 C pz 17 0.312280 2 C py + 32 -0.304795 6 C py 39 0.300084 9 H s + 29 -0.295471 6 C pz 20 0.293864 3 H s + 22 -0.233096 4 H s 50 -0.218174 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.203270D-01 + MO Center= -2.2D-01, 5.3D-02, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.257701 1 C s 45 1.231897 10 C s + 52 -0.692778 12 H s 24 -0.670659 5 H s + 22 -0.654741 4 H s 30 0.647954 6 C s + 50 -0.640968 11 H s 20 -0.631190 3 H s + 39 -0.615286 9 H s 37 -0.540895 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.586471D-01 + MO Center= -1.3D-01, 2.3D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.863155 12 H s 46 0.812794 10 C px + 24 -0.738940 5 H s 50 0.703406 11 H s + 22 0.673994 4 H s 39 0.635307 9 H s + 37 -0.571784 8 H s 20 0.545106 3 H s + 8 -0.497271 1 C py 7 0.448591 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.670190D-01 + MO Center= 4.5D-01, -5.5D-01, 3.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.038770 7 H s 37 -0.857023 8 H s + 32 0.668269 6 C py 24 0.595592 5 H s + 45 -0.588032 10 C s 6 0.576878 1 C s + 8 0.541583 1 C py 22 -0.459395 4 H s + 20 -0.431237 3 H s 50 0.413349 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.835979D-01 + MO Center= -5.8D-01, 3.9D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.678897 1 C s 45 -1.560363 10 C s + 24 -0.908530 5 H s 20 -0.802673 3 H s + 39 0.797290 9 H s 52 0.753613 12 H s + 50 0.686494 11 H s 22 -0.677573 4 H s + 37 0.308879 8 H s 7 -0.292319 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.909860D-01 + MO Center= 5.8D-01, -3.3D-01, 3.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.464786 6 C s 35 -0.892548 7 H s + 37 -0.896399 8 H s 45 -0.813602 10 C s + 39 0.753551 9 H s 52 0.584723 12 H s + 24 0.542630 5 H s 6 -0.533252 1 C s + 20 0.527322 3 H s 22 -0.482305 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.003564D-01 + MO Center= -4.5D-01, -2.7D-01, 1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.087708 6 C s 20 -0.947054 3 H s + 22 0.913420 4 H s 9 -0.897806 1 C pz + 35 -0.694029 7 H s 50 0.650689 11 H s + 37 -0.538753 8 H s 48 -0.531644 10 C pz + 39 -0.485600 9 H s 45 -0.485162 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.042471D-01 + MO Center= -6.9D-01, 5.7D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.118204 11 H s 39 1.064169 9 H s + 20 -0.864655 3 H s 48 0.844196 10 C pz + 22 0.826386 4 H s 9 -0.674754 1 C pz + 47 0.599278 10 C py 8 -0.383493 1 C py + 30 -0.282403 6 C s 35 0.235492 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.353416D-01 + MO Center= 2.7D-01, -5.0D-02, 1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.089410 12 H s 24 0.999566 5 H s + 46 0.875271 10 C px 37 0.780752 8 H s + 35 -0.701511 7 H s 8 0.627623 1 C py + 22 -0.601771 4 H s 50 0.539051 11 H s + 7 -0.485037 1 C px 32 -0.478320 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.506697D-01 + MO Center= -2.5D-01, -3.4D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.867821 2 C s 6 -1.140917 1 C s + 45 -1.044482 10 C s 7 -0.948565 1 C px + 47 0.914564 10 C py 30 -0.702497 6 C s + 16 -0.600343 2 C px 8 -0.574747 1 C py + 48 -0.517207 10 C pz 18 -0.339810 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.460725D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.809243 2 C py 7 1.309331 1 C px + 16 1.277197 2 C px 32 -1.152813 6 C py + 6 1.127999 1 C s 37 1.125085 8 H s + 45 -1.117308 10 C s 47 1.121692 10 C py + 35 -1.084863 7 H s 18 -0.802834 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.352300D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.874479 6 C s 16 -2.599941 2 C px + 31 -2.405795 6 C px 15 -2.324299 2 C s + 17 1.205039 2 C py 18 -1.203614 2 C pz + 32 1.191135 6 C py 33 -1.083157 6 C pz + 8 -0.857845 1 C py 46 0.816515 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.494933D-01 + MO Center= -3.7D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.602776 10 C px 8 0.557840 1 C py + 42 0.460531 10 C px 4 -0.441246 1 C py + 9 -0.374997 1 C pz 23 0.371616 5 H s + 51 0.354455 12 H s 27 -0.313292 6 C px + 47 -0.278223 10 C py 5 0.273380 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.905304D-01 + MO Center= -1.6D-01, -3.4D-01, 9.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.981837 1 C px 3 -0.636257 1 C px + 32 -0.612958 6 C py 47 0.507217 10 C py + 46 -0.445896 10 C px 16 0.441427 2 C px + 31 -0.410337 6 C px 48 -0.374223 10 C pz + 43 -0.337938 10 C py 34 -0.314828 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.005526D-01 + MO Center= 3.0D-01, -1.8D-01, 8.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.640853 10 C py 29 -0.577670 6 C pz + 9 0.556173 1 C pz 33 0.481001 6 C pz + 14 -0.416532 2 C pz 16 -0.386923 2 C px + 43 -0.364682 10 C py 7 -0.316870 1 C px + 13 -0.280786 2 C py 48 0.274901 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.122460D-01 + MO Center= 9.2D-02, 1.9D-01, -5.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.773989 10 C py 16 0.758447 2 C px + 15 -0.679652 2 C s 48 0.664805 10 C pz + 8 0.608086 1 C py 7 0.568897 1 C px + 43 0.516213 10 C py 30 -0.462448 6 C s + 18 0.459554 2 C pz 44 -0.449017 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679652D-01 + MO Center= -3.9D-01, 1.0D-01, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.881094 10 C pz 9 0.869407 1 C pz + 8 0.551145 1 C py 44 0.532651 10 C pz + 5 -0.508501 1 C pz 47 -0.489558 10 C py + 19 0.341638 3 H s 38 -0.342638 9 H s + 4 -0.335983 1 C py 21 -0.304347 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.116759D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.815763 6 C pz 29 -0.716840 6 C pz + 32 0.493963 6 C py 28 -0.438472 6 C py + 17 -0.369306 2 C py 14 0.363958 2 C pz + 18 -0.355936 2 C pz 16 0.305445 2 C px + 48 -0.278722 10 C pz 13 0.259176 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.413655D-01 + MO Center= 9.2D-02, -1.8D-01, 9.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.040871 2 C py 47 0.797672 10 C py + 7 0.653167 1 C px 13 -0.644121 2 C py + 16 0.587600 2 C px 48 -0.497740 10 C pz + 8 0.467142 1 C py 18 -0.446144 2 C pz + 34 0.429873 7 H s 23 0.382562 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.510868D-01 + MO Center= 1.1D+00, -6.3D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670581 8 H s 31 0.650180 6 C px + 7 0.562969 1 C px 34 -0.543551 7 H s + 12 -0.514211 2 C px 30 0.503157 6 C s + 27 -0.461468 6 C px 46 0.344223 10 C px + 16 0.326549 2 C px 33 0.313381 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.973684D-01 + MO Center= -7.9D-02, 4.8D-03, 1.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.495640 2 C px 18 1.410535 2 C pz + 30 -1.266611 6 C s 9 -1.028523 1 C pz + 46 -0.897290 10 C px 6 0.743864 1 C s + 45 0.724273 10 C s 48 -0.687925 10 C pz + 24 0.542900 5 H s 52 0.529692 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.346163D-01 + MO Center= -1.5D-01, -1.1D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097341 1 C py 16 1.083493 2 C px + 17 -0.990441 2 C py 48 0.994575 10 C pz + 46 -0.834894 10 C px 9 0.830367 1 C pz + 30 -0.746317 6 C s 18 -0.710221 2 C pz + 47 0.708897 10 C py 50 -0.696183 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.734782D-01 + MO Center= -5.5D-01, 1.7D-01, -3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.953463 2 C px 30 -0.767275 6 C s + 18 0.534436 2 C pz 38 0.505031 9 H s + 19 0.497087 3 H s 21 0.483418 4 H s + 46 -0.482924 10 C px 49 0.481394 11 H s + 8 0.459498 1 C py 17 -0.450458 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.950569D-01 + MO Center= 1.1D-01, -1.2D-01, 8.7D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.318629 10 C px 17 -1.049481 2 C py + 8 0.902011 1 C py 52 -0.795270 12 H s + 24 0.782565 5 H s 16 -0.777823 2 C px + 9 -0.763705 1 C pz 6 -0.714109 1 C s + 35 0.698661 7 H s 37 -0.696977 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042172D+00 + MO Center= -6.3D-01, 2.0D-01, -4.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.715853 3 H s 18 0.695412 2 C pz + 39 0.663680 9 H s 50 -0.614985 11 H s + 19 -0.577911 3 H s 38 -0.580722 9 H s + 49 0.528060 11 H s 21 0.520910 4 H s + 22 -0.519930 4 H s 33 -0.391200 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053899D+00 + MO Center= 8.2D-01, -5.2D-01, 4.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.433787 6 C py 35 1.299449 7 H s + 37 -1.249097 8 H s 31 0.876020 6 C px + 46 -0.754556 10 C px 28 -0.714768 6 C py + 22 0.625533 4 H s 33 -0.586425 6 C pz + 8 -0.568498 1 C py 52 0.521848 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077170D+00 + MO Center= -9.0D-01, 2.7D-01, -6.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.027653 3 H s 39 -1.024490 9 H s + 50 0.873386 11 H s 22 -0.860470 4 H s + 38 0.644275 9 H s 19 -0.629492 3 H s + 9 0.575807 1 C pz 48 -0.536457 10 C pz + 21 0.505733 4 H s 49 -0.507402 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.088440D+00 + MO Center= -2.0D-01, -2.6D-01, 1.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.839244 5 H s 51 -0.677641 12 H s + 24 -0.648749 5 H s 32 -0.641407 6 C py + 31 -0.506079 6 C px 17 -0.478752 2 C py + 46 0.476463 10 C px 52 0.456676 12 H s + 7 -0.432385 1 C px 16 -0.399640 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111622D+00 + MO Center= 4.2D-01, -5.4D-02, 9.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.939803 12 H s 24 0.896604 5 H s + 51 -0.814020 12 H s 23 -0.678545 5 H s + 31 0.670777 6 C px 37 -0.660850 8 H s + 35 -0.613394 7 H s 27 -0.416607 6 C px + 30 0.401823 6 C s 6 -0.390309 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147314D+00 + MO Center= -6.7D-01, 3.5D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.866426 12 H s 8 0.801224 1 C py + 47 0.798587 10 C py 24 0.743220 5 H s + 46 0.628012 10 C px 45 0.596220 10 C s + 6 -0.535165 1 C s 50 -0.532558 11 H s + 21 -0.510175 4 H s 49 0.506274 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.169244D+00 + MO Center= 2.0D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.750126 2 C px 30 -1.673499 6 C s + 31 1.391790 6 C px 17 -1.365602 2 C py + 18 1.300323 2 C pz 15 0.713025 2 C s + 35 -0.708562 7 H s 37 -0.707980 8 H s + 6 0.698768 1 C s 45 0.685907 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424594D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291241 6 C s 26 -1.248833 6 C s + 11 -0.930764 2 C s 15 0.912193 2 C s + 16 -0.810212 2 C px 37 -0.624434 8 H s + 35 -0.598020 7 H s 41 -0.545283 10 C s + 2 -0.540405 1 C s 45 0.539222 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510190D+00 + MO Center= 6.3D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.095464 2 C py 32 -2.218196 6 C py + 16 2.206082 2 C px 45 -1.465841 10 C s + 31 -1.400291 6 C px 6 1.339811 1 C s + 18 -1.343161 2 C pz 33 0.988469 6 C pz + 7 0.852299 1 C px 35 -0.778719 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743364D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.729017 6 C s 6 -1.992439 1 C s + 45 -1.837024 10 C s 15 -1.784716 2 C s + 16 -1.769421 2 C px 26 -1.308762 6 C s + 41 0.964345 10 C s 2 0.927178 1 C s + 31 -0.892350 6 C px 11 0.712756 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910024D+00 + MO Center= 4.7D-02, -6.6D-02, 2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.944441 2 C s 45 -2.771307 10 C s + 6 -2.594826 1 C s 30 -2.185152 6 C s + 11 -1.626970 2 C s 41 0.981919 10 C s + 2 0.918807 1 C s 7 -0.594441 1 C px + 31 0.566360 6 C px 52 0.494998 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034380D+00 + MO Center= -5.5D-01, 1.3D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.120222 1 C s 45 -3.951268 10 C s + 17 2.180436 2 C py 16 1.605956 2 C px + 2 -1.521107 1 C s 41 1.463746 10 C s + 18 -0.949243 2 C pz 32 -0.857353 6 C py + 7 0.756487 1 C px 47 0.704223 10 C py + + + center of mass + -------------- + x = 0.15937006 y = -0.23471431 z = 0.09488771 + + moments of inertia (a.u.) + ------------------ + 214.327647523002 -22.195875600739 -23.181968017384 + -22.195875600739 251.038057454072 78.370147650835 + -23.181968017384 78.370147650835 341.291917349339 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156580 -2.055720 -2.055720 3.954860 + 1 0 1 0 0.055884 3.521004 3.521004 -6.986124 + 1 0 0 1 -0.119304 -1.187557 -1.187557 2.255811 + + 2 2 0 0 -19.075933 -71.166627 -71.166627 123.257320 + 2 1 1 0 0.259317 -6.840054 -6.840054 13.939425 + 2 1 0 1 0.145733 -7.026538 -7.026538 14.198808 + 2 0 2 0 -19.368725 -60.757954 -60.757954 102.147182 + 2 0 1 1 -0.791629 24.599225 24.599225 -49.990079 + 2 0 0 2 -20.440342 -31.800243 -31.800243 43.160145 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.254318 -1.552515 0.367677 0.001697 0.001160 0.000341 + 2 C 0.310818 -0.299326 0.229320 -0.000527 -0.000184 0.001029 + 3 H -2.880801 -2.036467 -1.550942 0.001109 0.000809 0.000209 + 4 H -3.678472 -0.267736 1.161017 -0.001117 -0.000207 -0.000629 + 5 H -2.216396 -3.280851 1.499650 -0.000645 0.000142 -0.000272 + 6 C 2.410280 -1.315383 1.183645 -0.000722 0.000322 0.000344 + 7 H 2.432243 -3.116127 2.161081 0.001926 0.000286 -0.001182 + 8 H 4.222137 -0.387979 0.955473 -0.001577 -0.000743 -0.000864 + 9 H -0.079996 1.736132 -3.257507 0.000218 -0.000768 0.000308 + 10 C 0.364541 2.139531 -1.268940 0.000327 -0.001412 0.002270 + 11 H -1.052705 3.493069 -0.592076 0.000324 0.000706 -0.001437 + 12 H 2.220925 3.039989 -1.191101 -0.001013 -0.000110 -0.000116 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 5 energy= -156.372687 + string: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 105.6 + Time prior to 1st pass: 105.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3728511695 -2.76D+02 1.45D-04 5.58D-05 105.6 + d= 0,ls=0.0,diis 2 -156.3728598410 -8.67D-06 7.01D-05 6.60D-06 105.6 + d= 0,ls=0.0,diis 3 -156.3728602287 -3.88D-07 3.36D-05 3.72D-06 105.7 + d= 0,ls=0.0,diis 4 -156.3728607082 -4.79D-07 6.37D-06 1.37D-07 105.7 + + + Total DFT energy = -156.372860708203 + One electron energy = -444.823424135257 + Coulomb energy = 193.678345598102 + Exchange-Corr. energy = -24.593507787888 + Nuclear repulsion energy = 119.365725616841 + + Numeric. integr. density = 31.999994315635 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012983D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985517 2 C s 11 0.109978 2 C s + 15 -0.095038 2 C s 30 0.032990 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011290D+01 + MO Center= -9.9D-01, -5.4D-01, 6.9D-02, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.912835 1 C s 40 -0.373934 10 C s + 2 0.105047 1 C s 6 -0.090638 1 C s + 41 -0.044773 10 C s 45 0.043181 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011216D+01 + MO Center= -5.1D-03, 8.5D-01, -5.5D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.912367 10 C s 1 0.372830 1 C s + 41 0.103204 10 C s 45 -0.083971 10 C s + 2 0.040448 1 C s 6 -0.028654 1 C s + 10 0.025839 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010119D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985104 6 C s 26 0.106452 6 C s + 30 -0.080998 6 C s 15 0.025114 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.035941D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333955 2 C s 6 0.240179 1 C s + 45 0.238387 10 C s 30 0.197932 6 C s + 11 0.171876 2 C s 10 -0.162226 2 C s + 26 0.113217 6 C s 25 -0.102531 6 C s + 1 -0.099691 1 C s 40 -0.100066 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.903013D-01 + MO Center= -5.0D-01, 3.8D-02, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.483633 1 C s 45 -0.437590 10 C s + 1 -0.158596 1 C s 2 0.150050 1 C s + 40 0.143295 10 C s 41 -0.135205 10 C s + 13 -0.103316 2 C py 23 0.096380 5 H s + 12 -0.090805 2 C px 19 0.089762 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.790229D-01 + MO Center= 4.5D-01, -1.8D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415995 6 C s 45 -0.327907 10 C s + 6 -0.252105 1 C s 26 0.172704 6 C s + 25 -0.163804 6 C s 12 0.156374 2 C px + 40 0.107084 10 C s 41 -0.102760 10 C s + 34 0.095677 7 H s 36 0.094241 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.214947D-01 + MO Center= 4.5D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.462724 2 C s 30 -0.282119 6 C s + 6 -0.188883 1 C s 45 -0.184841 10 C s + 27 -0.178428 6 C px 3 0.140997 1 C px + 43 -0.140081 10 C py 11 0.138654 2 C s + 10 -0.134281 2 C s 34 -0.127780 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.517955D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.220738 6 C py 3 -0.175495 1 C px + 13 0.156098 2 C py 34 -0.150147 7 H s + 32 0.142120 6 C py 36 0.135869 8 H s + 12 0.129332 2 C px 27 0.128869 6 C px + 42 0.127920 10 C px 35 -0.120384 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.443547D-01 + MO Center= 1.5D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197406 1 C py 27 0.194600 6 C px + 12 -0.183358 2 C px 42 -0.179656 10 C px + 23 -0.154549 5 H s 51 -0.144637 12 H s + 8 0.141426 1 C py 46 -0.132033 10 C px + 30 0.123158 6 C s 43 -0.122666 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.297468D-01 + MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.211407 1 C pz 44 0.208488 10 C pz + 9 0.155478 1 C pz 48 0.154306 10 C pz + 19 -0.141437 3 H s 38 -0.141359 9 H s + 14 0.134897 2 C pz 21 0.133732 4 H s + 4 0.130762 1 C py 20 -0.131018 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.834957D-01 + MO Center= -7.1D-01, 2.5D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240565 1 C pz 44 -0.233069 10 C pz + 9 0.192708 1 C pz 48 -0.186037 10 C pz + 38 0.171945 9 H s 19 -0.166711 3 H s + 39 0.157124 9 H s 21 0.153991 4 H s + 20 -0.151473 3 H s 43 -0.152221 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.690865D-01 + MO Center= 6.9D-02, -3.2D-02, 3.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.252370 10 C px 46 0.199075 10 C px + 4 0.195521 1 C py 51 0.177610 12 H s + 23 -0.169032 5 H s 52 0.167438 12 H s + 24 -0.160252 5 H s 28 -0.156443 6 C py + 8 0.153677 1 C py 5 -0.122371 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.654239D-01 + MO Center= -1.2D-01, -5.3D-02, -8.8D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229385 2 C px 27 -0.210147 6 C px + 3 -0.206578 1 C px 42 -0.173356 10 C px + 7 -0.159011 1 C px 46 -0.149043 10 C px + 16 0.144356 2 C px 22 0.117360 4 H s + 50 0.117473 11 H s 31 -0.115938 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.346376D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227282 2 C py 43 -0.216017 10 C py + 3 -0.200947 1 C px 47 -0.168258 10 C py + 12 0.155559 2 C px 17 0.155945 2 C py + 4 -0.153905 1 C py 7 -0.153640 1 C px + 35 0.154172 7 H s 37 -0.154054 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.415638D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329498 6 C pz 29 0.303540 6 C pz + 18 0.269101 2 C pz 14 0.262635 2 C pz + 32 0.180563 6 C py 28 0.167818 6 C py + 13 0.155790 2 C py 17 0.152842 2 C py + 39 0.129623 9 H s 20 0.128405 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.539280D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.553628 6 C pz 18 0.519838 2 C pz + 14 0.319430 2 C pz 17 0.312193 2 C py + 32 -0.307735 6 C py 29 -0.295089 6 C pz + 39 0.293289 9 H s 20 0.287177 3 H s + 22 -0.239822 4 H s 50 -0.227507 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.203465D-01 + MO Center= -2.2D-01, 4.8D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.255353 1 C s 45 1.233077 10 C s + 52 -0.694219 12 H s 24 -0.674040 5 H s + 22 -0.649818 4 H s 30 0.650872 6 C s + 50 -0.637514 11 H s 20 -0.631288 3 H s + 39 -0.617034 9 H s 37 -0.539066 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584813D-01 + MO Center= -1.4D-01, 2.1D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.855268 12 H s 46 -0.813536 10 C px + 24 0.742693 5 H s 50 -0.696478 11 H s + 22 -0.664455 4 H s 39 -0.646145 9 H s + 20 -0.563858 3 H s 37 0.562213 8 H s + 8 0.500613 1 C py 7 -0.446521 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.669134D-01 + MO Center= 4.6D-01, -5.4D-01, 3.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.029592 7 H s 37 -0.868587 8 H s + 32 0.665451 6 C py 24 0.588960 5 H s + 45 -0.589875 10 C s 6 0.578128 1 C s + 8 0.538974 1 C py 22 -0.453360 4 H s + 20 -0.433301 3 H s 50 0.400049 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.835789D-01 + MO Center= -5.8D-01, 6.0D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.673180 1 C s 45 -1.569895 10 C s + 24 -0.900805 5 H s 20 -0.787443 3 H s + 39 0.790754 9 H s 52 0.764381 12 H s + 22 -0.694034 4 H s 50 0.694099 11 H s + 37 0.302970 8 H s 7 -0.298647 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.920049D-01 + MO Center= 6.3D-01, -3.8D-01, 9.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.521737 6 C s 35 -0.929136 7 H s + 37 -0.912826 8 H s 45 -0.808053 10 C s + 39 0.703970 9 H s 52 0.601644 12 H s + 6 -0.569514 1 C s 24 0.567058 5 H s + 20 0.508432 3 H s 22 -0.450776 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.997635D-01 + MO Center= -4.4D-01, -1.4D-01, 4.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.034701 6 C s 20 -0.910607 3 H s + 22 0.893688 4 H s 9 -0.869521 1 C pz + 50 0.731669 11 H s 35 -0.657555 7 H s + 48 -0.599960 10 C pz 39 -0.572535 9 H s + 37 -0.521745 8 H s 45 -0.470455 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.040180D-01 + MO Center= -7.7D-01, 5.1D-01, -5.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.085676 11 H s 39 1.043500 9 H s + 20 -0.909582 3 H s 22 0.878888 4 H s + 48 0.828004 10 C pz 9 -0.717478 1 C pz + 47 0.570223 10 C py 8 -0.411201 1 C py + 44 0.213150 10 C pz 30 -0.199420 6 C s + + Vector 25 Occ=0.000000D+00 E= 2.355003D-01 + MO Center= 2.7D-01, -7.1D-02, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.088306 12 H s 24 1.006187 5 H s + 46 0.880027 10 C px 37 0.782586 8 H s + 35 -0.704992 7 H s 8 0.614812 1 C py + 22 -0.578688 4 H s 50 0.530295 11 H s + 7 -0.498570 1 C px 32 -0.482510 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.506290D-01 + MO Center= -2.5D-01, 5.0D-04, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.869591 2 C s 6 -1.138303 1 C s + 45 -1.051244 10 C s 7 -0.939753 1 C px + 47 0.920124 10 C py 30 -0.697875 6 C s + 16 -0.602100 2 C px 8 -0.584595 1 C py + 48 -0.521707 10 C pz 18 -0.329983 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.461145D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.812591 2 C py 7 1.311926 1 C px + 16 1.277810 2 C px 32 -1.151280 6 C py + 6 1.130707 1 C s 37 1.122125 8 H s + 45 -1.119300 10 C s 47 1.122819 10 C py + 35 -1.087415 7 H s 18 -0.804490 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.358838D-01 + MO Center= 1.0D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.872338 6 C s 16 -2.593439 2 C px + 31 -2.404390 6 C px 15 -2.326185 2 C s + 18 -1.215091 2 C pz 17 1.205991 2 C py + 32 1.181867 6 C py 33 -1.103708 6 C pz + 8 -0.856127 1 C py 46 0.817971 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.494067D-01 + MO Center= -3.8D-01, 7.9D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.607995 10 C px 8 0.561674 1 C py + 42 0.463489 10 C px 4 -0.443600 1 C py + 9 -0.371357 1 C pz 23 0.370547 5 H s + 51 0.355900 12 H s 27 -0.309054 6 C px + 5 0.272422 1 C pz 47 -0.272613 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.908105D-01 + MO Center= -1.3D-01, -3.0D-01, 8.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.965042 1 C px 3 -0.624272 1 C px + 32 -0.610605 6 C py 47 0.534476 10 C py + 46 -0.436511 10 C px 16 0.414098 2 C px + 31 -0.412321 6 C px 48 -0.382699 10 C pz + 43 -0.354479 10 C py 34 -0.316027 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.009482D-01 + MO Center= 3.1D-01, -2.1D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.576265 6 C pz 47 0.575578 10 C py + 9 0.549617 1 C pz 33 0.481988 6 C pz + 14 -0.431831 2 C pz 16 -0.333565 2 C px + 43 -0.326023 10 C py 48 0.323634 10 C pz + 7 -0.302256 1 C px 13 -0.286153 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.117906D-01 + MO Center= 6.2D-02, 1.9D-01, -7.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.803917 10 C py 16 0.792541 2 C px + 15 -0.692102 2 C s 48 0.642774 10 C pz + 7 0.605360 1 C px 8 0.605750 1 C py + 43 0.531616 10 C py 30 -0.481013 6 C s + 18 0.465978 2 C pz 3 -0.459682 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.680022D-01 + MO Center= -3.8D-01, 9.2D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.876568 1 C pz 48 -0.879100 10 C pz + 8 0.544971 1 C py 44 0.527865 10 C pz + 5 -0.511866 1 C pz 47 -0.494591 10 C py + 19 0.338222 3 H s 38 -0.338043 9 H s + 4 -0.330246 1 C py 21 -0.308531 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.121210D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.822806 6 C pz 29 -0.719954 6 C pz + 32 0.494606 6 C py 28 -0.436602 6 C py + 18 -0.391459 2 C pz 14 0.378839 2 C pz + 17 -0.355371 2 C py 16 0.267553 2 C px + 13 0.258358 2 C py 48 -0.255181 10 C pz + + Vector 35 Occ=0.000000D+00 E= 8.418678D-01 + MO Center= 7.1D-02, -1.7D-01, 8.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.044215 2 C py 47 0.805597 10 C py + 7 0.662993 1 C px 13 -0.642034 2 C py + 16 0.596565 2 C px 48 -0.491330 10 C pz + 8 0.472252 1 C py 18 -0.457402 2 C pz + 34 0.417080 7 H s 23 0.385274 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.508803D-01 + MO Center= 1.2D+00, -6.4D-01, 5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.673190 8 H s 31 0.656048 6 C px + 7 0.551040 1 C px 34 -0.553300 7 H s + 12 -0.505997 2 C px 30 0.507484 6 C s + 27 -0.464013 6 C px 46 0.342315 10 C px + 16 0.311253 2 C px 33 0.310992 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.989035D-01 + MO Center= -9.0D-02, 1.3D-02, -2.9D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.595538 2 C px 18 1.340325 2 C pz + 30 -1.340959 6 C s 9 -0.980317 1 C pz + 46 -0.970333 10 C px 6 0.772355 1 C s + 45 0.745266 10 C s 48 -0.636529 10 C pz + 8 0.589864 1 C py 24 0.566145 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.331980D-01 + MO Center= -1.4D-01, -1.6D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.053058 10 C pz 8 1.045186 1 C py + 17 -0.965807 2 C py 16 0.957873 2 C px + 9 0.912342 1 C pz 18 -0.820412 2 C pz + 46 -0.748349 10 C px 47 0.722720 10 C py + 50 -0.674787 11 H s 22 -0.670276 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.733992D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.947319 2 C px 30 -0.760201 6 C s + 18 0.517513 2 C pz 38 0.504767 9 H s + 19 0.495954 3 H s 21 0.485359 4 H s + 46 -0.483064 10 C px 49 0.484340 11 H s + 8 0.455011 1 C py 17 -0.452611 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.949044D-01 + MO Center= 1.0D-01, -1.2D-01, 1.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.321641 10 C px 17 -1.049156 2 C py + 8 0.913736 1 C py 52 -0.790447 12 H s + 24 0.782919 5 H s 16 -0.770924 2 C px + 9 -0.750926 1 C pz 6 -0.712041 1 C s + 35 0.697392 7 H s 37 -0.696661 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042493D+00 + MO Center= -6.7D-01, 2.2D-01, -4.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.706536 3 H s 18 0.693798 2 C pz + 39 0.662492 9 H s 50 -0.621228 11 H s + 19 -0.577828 3 H s 38 -0.580270 9 H s + 22 -0.553446 4 H s 21 0.534159 4 H s + 49 0.535943 11 H s 14 -0.387530 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053847D+00 + MO Center= 8.7D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.444591 6 C py 35 1.310366 7 H s + 37 -1.268494 8 H s 31 0.902367 6 C px + 46 -0.750540 10 C px 28 -0.719415 6 C py + 33 -0.602870 6 C pz 22 0.580102 4 H s + 8 -0.563241 1 C py 24 -0.516148 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.076988D+00 + MO Center= -9.3D-01, 3.0D-01, -6.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.019980 3 H s 39 -1.014377 9 H s + 50 0.892934 11 H s 22 -0.882843 4 H s + 38 0.633908 9 H s 19 -0.624508 3 H s + 9 0.581573 1 C pz 48 -0.549198 10 C pz + 21 0.522651 4 H s 49 -0.524188 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.087939D+00 + MO Center= -1.7D-01, -2.2D-01, 1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.828597 5 H s 51 -0.699717 12 H s + 24 -0.638500 5 H s 32 -0.631064 6 C py + 17 -0.487803 2 C py 31 -0.488042 6 C px + 52 0.485417 12 H s 46 0.470928 10 C px + 7 -0.424320 1 C px 16 -0.399005 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111202D+00 + MO Center= 4.0D-01, -8.8D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.943925 12 H s 24 0.907007 5 H s + 51 -0.805886 12 H s 23 -0.696743 5 H s + 31 0.672037 6 C px 37 -0.658823 8 H s + 35 -0.608104 7 H s 27 -0.416788 6 C px + 30 0.396223 6 C s 6 -0.376070 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146885D+00 + MO Center= -6.7D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.862265 12 H s 8 0.807713 1 C py + 47 0.779885 10 C py 24 0.752639 5 H s + 46 0.638393 10 C px 45 0.596025 10 C s + 6 -0.538740 1 C s 50 -0.516370 11 H s + 21 -0.507389 4 H s 49 0.501507 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.169301D+00 + MO Center= 2.2D-01, -1.9D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.752537 2 C px 30 -1.673242 6 C s + 31 1.395102 6 C px 17 -1.359701 2 C py + 18 1.314676 2 C pz 15 0.713387 2 C s + 35 -0.713080 7 H s 37 -0.715015 8 H s + 6 0.700363 1 C s 45 0.684281 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424151D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288885 6 C s 26 -1.247492 6 C s + 11 -0.931560 2 C s 15 0.914491 2 C s + 16 -0.807006 2 C px 37 -0.622341 8 H s + 35 -0.599490 7 H s 41 -0.545475 10 C s + 2 -0.540930 1 C s 45 0.534829 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511228D+00 + MO Center= 6.3D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.098886 2 C py 16 2.205767 2 C px + 32 -2.210881 6 C py 45 -1.450594 10 C s + 31 -1.414304 6 C px 6 1.346628 1 C s + 18 -1.349594 2 C pz 33 0.986324 6 C pz + 7 0.859826 1 C px 35 -0.772829 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742815D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.736230 6 C s 6 -1.976865 1 C s + 45 -1.848254 10 C s 15 -1.788565 2 C s + 16 -1.753953 2 C px 26 -1.310958 6 C s + 41 0.961629 10 C s 2 0.927059 1 C s + 31 -0.903491 6 C px 11 0.713760 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910717D+00 + MO Center= 4.5D-02, -7.3D-02, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.945305 2 C s 45 -2.756754 10 C s + 6 -2.613792 1 C s 30 -2.186252 6 C s + 11 -1.625677 2 C s 41 0.976963 10 C s + 2 0.927278 1 C s 7 -0.597587 1 C px + 31 0.569089 6 C px 52 0.497988 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035039D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.115554 1 C s 45 -3.973171 10 C s + 17 2.196917 2 C py 16 1.609587 2 C px + 2 -1.516106 1 C s 41 1.467537 10 C s + 18 -0.959713 2 C pz 32 -0.864376 6 C py + 7 0.758154 1 C px 47 0.706932 10 C py + + + center of mass + -------------- + x = 0.16009752 y = -0.23554294 z = 0.09130322 + + moments of inertia (a.u.) + ------------------ + 214.667755106983 -22.220673883457 -23.308894591497 + -22.220673883457 250.967833599674 78.553824824321 + -23.308894591497 78.553824824321 341.119163734716 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157738 -2.063374 -2.063374 3.969010 + 1 0 1 0 0.060267 3.528777 3.528777 -6.997288 + 1 0 0 1 -0.111706 -1.143736 -1.143736 2.175767 + + 2 2 0 0 -19.080580 -71.077405 -71.077405 123.074231 + 2 1 1 0 0.264477 -6.847144 -6.847144 13.958765 + 2 1 0 1 0.160131 -7.062980 -7.062980 14.286091 + 2 0 2 0 -19.376626 -60.802590 -60.802590 102.228554 + 2 0 1 1 -0.799812 24.649991 24.649991 -50.099795 + 2 0 0 2 -20.424750 -31.867853 -31.867853 43.310957 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.251429 -1.554439 0.365608 0.001869 0.001159 0.000286 + 2 C 0.314076 -0.304286 0.215211 -0.000492 -0.000266 0.000841 + 3 H -2.903538 -2.020501 -1.548671 0.000954 0.000733 0.000249 + 4 H -3.661614 -0.272671 1.188531 -0.000964 -0.000171 -0.000537 + 5 H -2.204642 -3.292079 1.483060 -0.000614 0.000133 -0.000255 + 6 C 2.409407 -1.314908 1.184237 -0.000768 0.000363 0.000338 + 7 H 2.422867 -3.109975 2.172372 0.001815 0.000340 -0.001052 + 8 H 4.223108 -0.388261 0.968561 -0.001517 -0.000780 -0.000635 + 9 H -0.129883 1.764940 -3.256412 0.000100 -0.000282 0.000012 + 10 C 0.363721 2.140027 -1.273560 0.000348 -0.001640 0.002251 + 11 H -1.022881 3.503117 -0.553088 0.000327 0.000579 -0.001381 + 12 H 2.230937 3.019777 -1.227567 -0.001058 -0.000169 -0.000118 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 6 energy= -156.372861 + string: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 106.0 + Time prior to 1st pass: 106.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3730008431 -2.76D+02 1.38D-04 5.16D-05 106.0 + d= 0,ls=0.0,diis 2 -156.3730089430 -8.10D-06 6.71D-05 6.11D-06 106.1 + d= 0,ls=0.0,diis 3 -156.3730092981 -3.55D-07 3.26D-05 3.48D-06 106.1 + d= 0,ls=0.0,diis 4 -156.3730097453 -4.47D-07 6.34D-06 1.40D-07 106.1 + + + Total DFT energy = -156.373009745276 + One electron energy = -444.816414697381 + Coulomb energy = 193.674799890133 + Exchange-Corr. energy = -24.593445953918 + Nuclear repulsion energy = 119.362051015890 + + Numeric. integr. density = 31.999995332859 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012979D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985513 2 C s 11 0.109974 2 C s + 15 -0.095048 2 C s 30 0.033037 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011287D+01 + MO Center= -9.5D-01, -4.8D-01, 4.0D-02, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.896060 1 C s 40 -0.412596 10 C s + 2 0.103216 1 C s 6 -0.089315 1 C s + 41 -0.049141 10 C s 45 0.046741 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011219D+01 + MO Center= -4.8D-02, 7.9D-01, -5.2D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.895546 10 C s 1 0.411509 1 C s + 41 0.101205 10 C s 45 -0.082140 10 C s + 2 0.044902 1 C s 6 -0.032445 1 C s + 10 0.026457 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010121D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985102 6 C s 26 0.106453 6 C s + 30 -0.081025 6 C s 15 0.025136 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.035701D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333773 2 C s 6 0.239958 1 C s + 45 0.238517 10 C s 30 0.198157 6 C s + 11 0.171932 2 C s 10 -0.162242 2 C s + 26 0.113305 6 C s 25 -0.102619 6 C s + 1 -0.099676 1 C s 40 -0.099995 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.903170D-01 + MO Center= -4.9D-01, 5.5D-02, -1.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.479838 1 C s 45 -0.442340 10 C s + 1 -0.157330 1 C s 2 0.148824 1 C s + 40 0.144875 10 C s 41 -0.136745 10 C s + 13 -0.104740 2 C py 23 0.095855 5 H s + 51 -0.090619 12 H s 19 0.088817 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.789987D-01 + MO Center= 4.4D-01, -1.9D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416276 6 C s 45 -0.321301 10 C s + 6 -0.259658 1 C s 26 0.172848 6 C s + 25 -0.163933 6 C s 12 0.157477 2 C px + 40 0.104969 10 C s 41 -0.100788 10 C s + 34 0.095643 7 H s 36 0.094468 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.214409D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.462774 2 C s 30 -0.282065 6 C s + 6 -0.188517 1 C s 45 -0.185190 10 C s + 27 -0.177937 6 C px 3 0.140782 1 C px + 43 -0.140352 10 C py 11 0.138698 2 C s + 10 -0.134304 2 C s 34 -0.127511 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.518623D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218825 6 C py 3 -0.175239 1 C px + 13 0.157646 2 C py 34 -0.148733 7 H s + 32 0.140946 6 C py 36 0.137666 8 H s + 27 0.133225 6 C px 12 0.125997 2 C px + 42 0.124782 10 C px 35 -0.119428 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.442694D-01 + MO Center= 1.6D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197135 1 C py 27 0.191809 6 C px + 12 -0.186131 2 C px 42 -0.182762 10 C px + 23 -0.153764 5 H s 51 -0.145808 12 H s + 8 0.141127 1 C py 46 -0.134291 10 C px + 30 0.123728 6 C s 16 -0.122306 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.297787D-01 + MO Center= -5.7D-01, 1.7D-01, -3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.211866 1 C pz 44 0.209724 10 C pz + 9 0.155941 1 C pz 48 0.155120 10 C pz + 19 -0.140217 3 H s 38 -0.140225 9 H s + 14 0.135177 2 C pz 21 0.134633 4 H s + 49 0.131865 11 H s 4 0.129701 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.835893D-01 + MO Center= -7.2D-01, 2.6D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.239705 1 C pz 44 -0.234148 10 C pz + 9 0.192014 1 C pz 48 -0.187112 10 C pz + 38 0.169346 9 H s 19 -0.165370 3 H s + 21 0.156139 4 H s 39 0.154580 9 H s + 49 -0.153606 11 H s 20 -0.150310 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.690405D-01 + MO Center= 5.8D-02, -6.3D-02, 3.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.248831 10 C px 4 0.195951 1 C py + 46 0.196122 10 C px 51 0.176151 12 H s + 23 -0.171345 5 H s 52 0.166185 12 H s + 24 -0.162365 5 H s 8 0.154324 1 C py + 28 -0.154902 6 C py 5 -0.126171 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.652808D-01 + MO Center= -1.0D-01, -3.7D-02, -2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.228864 2 C px 27 -0.207531 6 C px + 3 -0.205375 1 C px 42 -0.177470 10 C px + 7 -0.158226 1 C px 46 -0.152335 10 C px + 16 0.144092 2 C px 50 0.116264 11 H s + 22 0.114584 4 H s 31 -0.114164 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.347245D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227175 2 C py 43 -0.217566 10 C py + 3 -0.202025 1 C px 47 -0.169553 10 C py + 12 0.156155 2 C px 17 0.155945 2 C py + 7 -0.154458 1 C px 35 0.154079 7 H s + 37 -0.153931 8 H s 4 -0.152573 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416466D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.327479 6 C pz 29 0.301864 6 C pz + 18 0.267861 2 C pz 14 0.262641 2 C pz + 32 0.183020 6 C py 28 0.169799 6 C py + 13 0.155757 2 C py 17 0.153776 2 C py + 39 0.128774 9 H s 20 0.127740 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.552781D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551397 6 C pz 18 0.521028 2 C pz + 14 0.319111 2 C pz 17 0.311823 2 C py + 32 -0.311495 6 C py 29 -0.294390 6 C pz + 39 0.285562 9 H s 20 0.280935 3 H s + 22 -0.245944 4 H s 50 -0.236444 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.203187D-01 + MO Center= -2.1D-01, 4.0D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252375 1 C s 45 1.234025 10 C s + 52 -0.694754 12 H s 24 -0.678054 5 H s + 30 0.653581 6 C s 22 -0.644186 4 H s + 20 -0.630771 3 H s 50 -0.633814 11 H s + 39 -0.618955 9 H s 37 -0.536599 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.583105D-01 + MO Center= -1.6D-01, 1.9D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.844497 12 H s 46 -0.811528 10 C px + 24 0.749772 5 H s 50 -0.687843 11 H s + 22 -0.657855 4 H s 39 -0.654472 9 H s + 20 -0.584275 3 H s 37 0.545426 8 H s + 8 0.506803 1 C py 7 -0.444896 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.668047D-01 + MO Center= 4.9D-01, -5.2D-01, 3.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.017462 7 H s 37 -0.885500 8 H s + 32 0.661525 6 C py 45 -0.582767 10 C s + 24 0.579592 5 H s 6 0.573434 1 C s + 8 0.534532 1 C py 22 -0.440870 4 H s + 20 -0.427562 3 H s 52 -0.401777 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.835170D-01 + MO Center= -5.8D-01, 8.8D-02, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.667912 1 C s 45 -1.583599 10 C s + 24 -0.885847 5 H s 39 0.783375 9 H s + 20 -0.774815 3 H s 52 0.775271 12 H s + 22 -0.713236 4 H s 50 0.706563 11 H s + 7 -0.304157 1 C px 47 -0.296493 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.929905D-01 + MO Center= 7.2D-01, -4.4D-01, 1.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.592145 6 C s 35 -0.969328 7 H s + 37 -0.942210 8 H s 45 -0.807967 10 C s + 39 0.637684 9 H s 52 0.624255 12 H s + 6 -0.615497 1 C s 24 0.597025 5 H s + 20 0.477030 3 H s 8 0.398233 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.991163D-01 + MO Center= -4.8D-01, -1.5D-02, -2.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.941990 6 C s 20 -0.888697 3 H s + 22 0.891995 4 H s 9 -0.852151 1 C pz + 50 0.799963 11 H s 48 -0.665017 10 C pz + 39 -0.659034 9 H s 35 -0.593955 7 H s + 37 -0.485415 8 H s 45 -0.432235 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.039127D-01 + MO Center= -8.3D-01, 4.6D-01, -5.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.056057 11 H s 39 -1.027852 9 H s + 20 0.943496 3 H s 22 -0.917278 4 H s + 48 -0.816596 10 C pz 9 0.749382 1 C pz + 47 -0.543065 10 C py 8 0.431618 1 C py + 44 -0.210539 10 C pz 5 0.196504 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.356076D-01 + MO Center= 2.7D-01, -9.8D-02, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.082623 12 H s 24 1.015870 5 H s + 46 0.881152 10 C px 37 0.778805 8 H s + 35 -0.714041 7 H s 8 0.604842 1 C py + 22 -0.555819 4 H s 50 0.520614 11 H s + 7 -0.510416 1 C px 32 -0.485838 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.505308D-01 + MO Center= -2.5D-01, 4.7D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.868855 2 C s 6 -1.131112 1 C s + 45 -1.058917 10 C s 7 -0.931318 1 C px + 47 0.926839 10 C py 30 -0.696403 6 C s + 16 -0.602069 2 C px 8 -0.591796 1 C py + 48 -0.521261 10 C pz 18 -0.320351 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.460613D-01 + MO Center= 2.5D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.814653 2 C py 7 1.312726 1 C px + 16 1.279092 2 C px 32 -1.150226 6 C py + 6 1.131863 1 C s 37 1.119256 8 H s + 45 -1.123080 10 C s 47 1.123224 10 C py + 35 -1.091141 7 H s 18 -0.805265 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363531D-01 + MO Center= 1.0D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.870221 6 C s 16 -2.583044 2 C px + 31 -2.400976 6 C px 15 -2.328900 2 C s + 18 -1.226499 2 C pz 17 1.208682 2 C py + 32 1.171577 6 C py 33 -1.123596 6 C pz + 8 -0.852738 1 C py 46 0.818492 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492818D-01 + MO Center= -3.8D-01, 8.3D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.613573 10 C px 8 0.566392 1 C py + 42 0.466403 10 C px 4 -0.446642 1 C py + 9 -0.367417 1 C pz 23 0.368912 5 H s + 51 0.357385 12 H s 27 -0.303896 6 C px + 5 0.271433 1 C pz 15 -0.269199 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.911489D-01 + MO Center= -1.1D-01, -2.7D-01, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.949632 1 C px 3 -0.612150 1 C px + 32 -0.608327 6 C py 47 0.558630 10 C py + 46 -0.425413 10 C px 31 -0.415913 6 C px + 48 -0.395411 10 C pz 16 0.388505 2 C px + 43 -0.370285 10 C py 17 0.315968 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.013325D-01 + MO Center= 3.3D-01, -2.4D-01, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.572095 6 C pz 9 0.541375 1 C pz + 47 0.509330 10 C py 33 0.484238 6 C pz + 14 -0.445965 2 C pz 48 0.370992 10 C pz + 13 -0.289134 2 C py 43 -0.285770 10 C py + 7 -0.272845 1 C px 16 -0.268770 2 C px + + Vector 32 Occ=0.000000D+00 E= 7.114389D-01 + MO Center= 2.7D-02, 1.7D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.825579 2 C px 47 -0.828594 10 C py + 15 -0.701549 2 C s 7 0.645945 1 C px + 48 0.612899 10 C pz 8 0.601067 1 C py + 43 0.544386 10 C py 30 -0.497807 6 C s + 3 -0.486686 1 C px 18 0.468986 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680911D-01 + MO Center= -3.8D-01, 8.7D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.880280 1 C pz 48 -0.879560 10 C pz + 8 0.539870 1 C py 44 0.524551 10 C pz + 5 -0.513807 1 C pz 47 -0.502342 10 C py + 19 0.334531 3 H s 38 -0.333389 9 H s + 4 -0.324118 1 C py 21 -0.312736 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.125674D-01 + MO Center= 7.1D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.827501 6 C pz 29 -0.721547 6 C pz + 32 0.495660 6 C py 28 -0.435290 6 C py + 18 -0.422833 2 C pz 14 0.392253 2 C pz + 17 -0.343259 2 C py 13 0.257419 2 C py + 38 -0.251518 9 H s 19 -0.245667 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.423961D-01 + MO Center= 4.5D-02, -1.5D-01, 6.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043960 2 C py 47 0.810936 10 C py + 7 0.674066 1 C px 13 -0.639186 2 C py + 16 0.619649 2 C px 48 -0.485575 10 C pz + 8 0.481917 1 C py 18 -0.461305 2 C pz + 34 0.395256 7 H s 23 0.388075 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.505120D-01 + MO Center= 1.2D+00, -6.6D-01, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675375 8 H s 31 0.659216 6 C px + 34 -0.567135 7 H s 7 0.530648 1 C px + 30 0.515851 6 C s 12 -0.493657 2 C px + 27 -0.467115 6 C px 46 0.339862 10 C px + 33 0.312160 6 C pz 16 0.284840 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.998429D-01 + MO Center= -1.0D-01, 1.0D-02, -1.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.680096 2 C px 30 -1.402284 6 C s + 18 1.255442 2 C pz 46 -1.038639 10 C px + 9 -0.915663 1 C pz 6 0.792894 1 C s + 45 0.766960 10 C s 8 0.663537 1 C py + 24 0.584735 5 H s 52 0.573750 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.319760D-01 + MO Center= -1.4D-01, -2.1D-02, -9.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.112243 10 C pz 9 1.000096 1 C pz + 8 0.982713 1 C py 18 -0.934434 2 C pz + 17 -0.929227 2 C py 16 0.808153 2 C px + 47 0.734727 10 C py 50 -0.649020 11 H s + 22 -0.644852 4 H s 46 -0.644585 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.732518D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.944583 2 C px 30 -0.757371 6 C s + 18 0.505887 2 C pz 38 0.502723 9 H s + 19 0.495361 3 H s 21 0.487273 4 H s + 46 -0.484563 10 C px 49 0.486603 11 H s + 17 -0.456561 2 C py 8 0.453508 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.947521D-01 + MO Center= 1.0D-01, -1.2D-01, 2.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.326380 10 C px 17 -1.048821 2 C py + 8 0.922196 1 C py 52 -0.787955 12 H s + 24 0.781692 5 H s 16 -0.765869 2 C px + 9 -0.738261 1 C pz 6 -0.711106 1 C s + 35 0.695368 7 H s 37 -0.695426 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042902D+00 + MO Center= -7.0D-01, 2.3D-01, -4.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.698455 3 H s 18 0.690417 2 C pz + 39 0.655603 9 H s 50 -0.626253 11 H s + 22 -0.582916 4 H s 19 -0.578508 3 H s + 38 -0.575833 9 H s 21 0.545568 4 H s + 49 0.542731 11 H s 14 -0.387219 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053837D+00 + MO Center= 9.0D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.450910 6 C py 35 1.316867 7 H s + 37 -1.285174 8 H s 31 0.929759 6 C px + 46 -0.748500 10 C px 28 -0.721784 6 C py + 33 -0.615366 6 C pz 8 -0.556925 1 C py + 22 0.536225 4 H s 24 -0.514620 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.076954D+00 + MO Center= -9.6D-01, 3.3D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.007243 3 H s 39 -1.005762 9 H s + 50 0.912166 11 H s 22 -0.902042 4 H s + 38 0.625358 9 H s 19 -0.615414 3 H s + 9 0.585274 1 C pz 48 -0.560956 10 C pz + 49 -0.541373 11 H s 21 0.537528 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087382D+00 + MO Center= -1.4D-01, -1.8D-01, 9.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.815051 5 H s 51 -0.719782 12 H s + 24 -0.624112 5 H s 32 -0.617902 6 C py + 52 0.510513 12 H s 17 -0.496403 2 C py + 31 -0.468014 6 C px 46 0.466092 10 C px + 7 -0.412415 1 C px 16 -0.397005 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110895D+00 + MO Center= 3.7D-01, -1.3D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.943585 12 H s 24 0.919742 5 H s + 51 -0.795620 12 H s 23 -0.716420 5 H s + 31 0.667215 6 C px 37 -0.652048 8 H s + 35 -0.605786 7 H s 27 -0.414975 6 C px + 30 0.396683 6 C s 6 -0.362626 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146255D+00 + MO Center= -6.7D-01, 3.2D-01, -3.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.857507 12 H s 8 0.808907 1 C py + 24 0.764426 5 H s 47 0.765350 10 C py + 46 0.642454 10 C px 45 0.588505 10 C s + 6 -0.542326 1 C s 21 -0.501414 4 H s + 50 -0.501435 11 H s 49 0.496415 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.169077D+00 + MO Center= 2.4D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.751227 2 C px 30 -1.670726 6 C s + 31 1.398693 6 C px 17 -1.352721 2 C py + 18 1.328239 2 C pz 35 -0.719699 7 H s + 37 -0.721408 8 H s 15 0.713326 2 C s + 6 0.695268 1 C s 45 0.684103 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423837D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.287067 6 C s 26 -1.246932 6 C s + 11 -0.931840 2 C s 15 0.914781 2 C s + 16 -0.801851 2 C px 37 -0.619993 8 H s + 35 -0.601600 7 H s 41 -0.545133 10 C s + 2 -0.541491 1 C s 45 0.530420 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512595D+00 + MO Center= 6.4D-01, -4.2D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.101804 2 C py 16 2.204031 2 C px + 32 -2.202643 6 C py 31 -1.434347 6 C px + 45 -1.436731 10 C s 6 1.353435 1 C s + 18 -1.356901 2 C pz 33 0.983889 6 C pz + 7 0.865215 1 C px 35 -0.766359 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742694D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.741406 6 C s 6 -1.961582 1 C s + 45 -1.858163 10 C s 15 -1.792977 2 C s + 16 -1.734495 2 C px 26 -1.312657 6 C s + 41 0.957777 10 C s 2 0.928778 1 C s + 31 -0.916667 6 C px 18 -0.733765 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911329D+00 + MO Center= 4.3D-02, -8.0D-02, 2.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.947007 2 C s 45 -2.743499 10 C s + 6 -2.630077 1 C s 30 -2.187566 6 C s + 11 -1.624674 2 C s 41 0.972956 10 C s + 2 0.934483 1 C s 7 -0.600635 1 C px + 31 0.572497 6 C px 52 0.499718 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035359D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.109148 1 C s 45 -3.995428 10 C s + 17 2.213689 2 C py 16 1.611048 2 C px + 2 -1.510743 1 C s 41 1.471966 10 C s + 18 -0.969882 2 C pz 32 -0.868052 6 C py + 7 0.759464 1 C px 47 0.712069 10 C py + + + center of mass + -------------- + x = 0.16081005 y = -0.23632831 z = 0.08810430 + + moments of inertia (a.u.) + ------------------ + 215.035740622731 -22.356188382847 -23.420274789969 + -22.356188382847 250.875154030575 78.712295161800 + -23.420274789969 78.712295161800 340.940393343971 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158901 -2.071110 -2.071110 3.983319 + 1 0 1 0 0.064676 3.537790 3.537790 -7.010905 + 1 0 0 1 -0.103651 -1.107304 -1.107304 2.110957 + + 2 2 0 0 -19.087486 -70.977148 -70.977148 122.866810 + 2 1 1 0 0.274863 -6.889547 -6.889547 14.053957 + 2 1 0 1 0.172963 -7.095146 -7.095146 14.363256 + 2 0 2 0 -19.388064 -60.850440 -60.850440 102.312816 + 2 0 1 1 -0.802923 24.693214 24.693214 -50.189352 + 2 0 0 2 -20.407952 -31.938322 -31.938322 43.468692 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.248972 -1.556925 0.363249 0.001829 0.001064 0.000180 + 2 C 0.317211 -0.308441 0.201597 -0.000399 -0.000260 0.000634 + 3 H -2.927768 -2.006647 -1.545665 0.000695 0.000575 0.000232 + 4 H -3.644607 -0.279084 1.216529 -0.000751 -0.000140 -0.000436 + 5 H -2.191026 -3.303265 1.466569 -0.000517 0.000154 -0.000247 + 6 C 2.407839 -1.314327 1.185316 -0.000732 0.000352 0.000181 + 7 H 2.408540 -3.102272 2.186265 0.001518 0.000478 -0.000884 + 8 H 4.223825 -0.388683 0.983531 -0.001385 -0.000731 -0.000437 + 9 H -0.175082 1.787951 -3.252553 0.000115 -0.000143 -0.000052 + 10 C 0.363986 2.140996 -1.277819 0.000292 -0.001679 0.002035 + 11 H -0.992057 3.512178 -0.514666 0.000325 0.000473 -0.001089 + 12 H 2.241113 3.001098 -1.263110 -0.000990 -0.000142 -0.000116 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 7 energy= -156.373010 + string: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 106.4 + Time prior to 1st pass: 106.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3731221295 -2.76D+02 1.17D-04 3.76D-05 106.5 + d= 0,ls=0.0,diis 2 -156.3731285863 -6.46D-06 5.57D-05 4.08D-06 106.5 + d= 0,ls=0.0,diis 3 -156.3731287863 -2.00D-07 2.81D-05 2.68D-06 106.5 + d= 0,ls=0.0,diis 4 -156.3731291260 -3.40D-07 6.04D-06 1.39D-07 106.6 + + + Total DFT energy = -156.373129126000 + One electron energy = -444.765041190271 + Coulomb energy = 193.648820399122 + Exchange-Corr. energy = -24.592603661486 + Nuclear repulsion energy = 119.335695326636 + + Numeric. integr. density = 31.999995675793 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012981D+01 + MO Center= 1.7D-01, -1.7D-01, 9.9D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985511 2 C s 11 0.109966 2 C s + 15 -0.095017 2 C s 30 0.033076 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011290D+01 + MO Center= -8.8D-01, -3.8D-01, -5.6D-03, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.867997 1 C s 40 -0.468856 10 C s + 2 0.100128 1 C s 6 -0.086998 1 C s + 41 -0.055483 10 C s 45 0.051860 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011229D+01 + MO Center= -1.2D-01, 6.9D-01, -4.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.867419 10 C s 1 0.467805 1 C s + 41 0.097877 10 C s 45 -0.079089 10 C s + 2 0.051397 1 C s 6 -0.038020 1 C s + 10 0.027140 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010128D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985101 6 C s 26 0.106451 6 C s + 30 -0.081027 6 C s 15 0.025155 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.034174D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333595 2 C s 6 0.239695 1 C s + 45 0.238731 10 C s 30 0.198471 6 C s + 11 0.171941 2 C s 10 -0.162223 2 C s + 26 0.113464 6 C s 25 -0.102770 6 C s + 1 -0.099623 1 C s 40 -0.099885 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.903018D-01 + MO Center= -4.8D-01, 7.6D-02, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.474970 1 C s 45 -0.448020 10 C s + 1 -0.155720 1 C s 2 0.147275 1 C s + 40 0.146770 10 C s 41 -0.138595 10 C s + 13 -0.106361 2 C py 23 0.095177 5 H s + 51 -0.091422 12 H s 19 0.087651 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.788960D-01 + MO Center= 4.2D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416552 6 C s 45 -0.313223 10 C s + 6 -0.269065 1 C s 26 0.172913 6 C s + 25 -0.163997 6 C s 12 0.158721 2 C px + 40 0.102371 10 C s 41 -0.098357 10 C s + 34 0.095528 7 H s 36 0.094681 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.212914D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463018 2 C s 30 -0.282242 6 C s + 6 -0.187891 1 C s 45 -0.185504 10 C s + 27 -0.177428 6 C px 3 0.140417 1 C px + 43 -0.140492 10 C py 11 0.138755 2 C s + 10 -0.134365 2 C s 34 -0.127219 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.518930D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.216742 6 C py 3 -0.174787 1 C px + 13 0.159128 2 C py 34 -0.147241 7 H s + 32 0.139704 6 C py 36 0.139603 8 H s + 27 0.137926 6 C px 12 0.122247 2 C px + 42 0.121418 10 C px 35 -0.118452 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.440604D-01 + MO Center= 1.6D-01, -1.9D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196724 1 C py 12 -0.188846 2 C px + 27 0.188524 6 C px 42 -0.186268 10 C px + 23 -0.152867 5 H s 51 -0.147169 12 H s + 8 0.140775 1 C py 46 -0.136861 10 C px + 16 -0.124368 2 C px 30 0.124129 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.297651D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.212279 1 C pz 44 0.210943 10 C pz + 9 0.156363 1 C pz 48 0.155920 10 C pz + 19 -0.139002 3 H s 38 -0.139208 9 H s + 14 0.135348 2 C pz 21 0.135502 4 H s + 49 0.133651 11 H s 4 0.128629 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.837494D-01 + MO Center= -7.3D-01, 2.6D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.238852 1 C pz 44 -0.235175 10 C pz + 9 0.191313 1 C pz 48 -0.188083 10 C pz + 38 0.166790 9 H s 19 -0.163965 3 H s + 21 0.158266 4 H s 49 -0.156437 11 H s + 39 0.152058 9 H s 20 -0.149068 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.690288D-01 + MO Center= 5.0D-02, -8.6D-02, 3.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.246271 10 C px 4 0.196002 1 C py + 46 0.193992 10 C px 51 0.175039 12 H s + 23 -0.172953 5 H s 52 0.165272 12 H s + 24 -0.163802 5 H s 8 0.154559 1 C py + 28 -0.154059 6 C py 5 -0.129163 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.651080D-01 + MO Center= -9.2D-02, -2.9D-02, -3.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.228226 2 C px 27 -0.205548 6 C px + 3 -0.204524 1 C px 42 -0.179680 10 C px + 7 -0.157792 1 C px 46 -0.154068 10 C px + 16 0.143688 2 C px 50 0.114579 11 H s + 31 -0.112922 6 C px 22 0.112179 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.347304D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227065 2 C py 43 -0.219036 10 C py + 3 -0.203219 1 C px 47 -0.170840 10 C py + 12 0.156914 2 C px 7 -0.155413 1 C px + 17 0.156065 2 C py 35 0.153874 7 H s + 37 -0.153748 8 H s 4 -0.151220 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.417051D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325342 6 C pz 29 0.300083 6 C pz + 18 0.266618 2 C pz 14 0.262629 2 C pz + 32 0.185588 6 C py 28 0.171898 6 C py + 13 0.155798 2 C py 17 0.154839 2 C py + 39 0.127758 9 H s 20 0.126937 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.562225D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.548892 6 C pz 18 0.522122 2 C pz + 14 0.318756 2 C pz 32 -0.315341 6 C py + 17 0.311562 2 C py 29 -0.293550 6 C pz + 39 0.277446 9 H s 20 0.274141 3 H s + 22 -0.251587 4 H s 50 -0.244825 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.202470D-01 + MO Center= -2.1D-01, 3.2D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.248432 1 C s 45 1.234909 10 C s + 52 -0.695312 12 H s 24 -0.683038 5 H s + 30 0.656206 6 C s 22 -0.637415 4 H s + 20 -0.629143 3 H s 50 -0.629947 11 H s + 39 -0.620083 9 H s 37 -0.533627 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581820D-01 + MO Center= -1.9D-01, 1.5D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.829960 12 H s 46 -0.806758 10 C px + 24 0.758191 5 H s 50 -0.678577 11 H s + 39 -0.660352 9 H s 22 -0.655419 4 H s + 20 -0.606453 3 H s 37 0.522697 8 H s + 8 0.515492 1 C py 7 -0.444345 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.666047D-01 + MO Center= 5.2D-01, -4.8D-01, 3.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.002265 7 H s 37 -0.905250 8 H s + 32 0.656007 6 C py 45 -0.571481 10 C s + 6 0.566014 1 C s 24 0.565234 5 H s + 8 0.526226 1 C py 52 -0.430873 12 H s + 22 -0.422679 4 H s 20 -0.417761 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.833805D-01 + MO Center= -5.8D-01, 1.2D-01, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660553 1 C s 45 -1.599764 10 C s + 24 -0.866572 5 H s 52 0.786710 12 H s + 39 0.775612 9 H s 20 -0.764708 3 H s + 22 -0.730742 4 H s 50 0.721350 11 H s + 7 -0.308496 1 C px 47 -0.303766 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.938266D-01 + MO Center= 8.6D-01, -5.2D-01, 2.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.686096 6 C s 35 -1.019510 7 H s + 37 -0.990155 8 H s 45 -0.818184 10 C s + 6 -0.676382 1 C s 52 0.656756 12 H s + 24 0.636949 5 H s 39 0.536653 9 H s + 20 0.412542 3 H s 18 -0.366695 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.984730D-01 + MO Center= -5.9D-01, 1.1D-01, -1.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.912045 4 H s 20 0.892846 3 H s + 50 -0.859710 11 H s 9 0.851079 1 C pz + 30 -0.772352 6 C s 39 0.752020 9 H s + 48 0.729270 10 C pz 35 0.483426 7 H s + 47 0.439950 10 C py 8 0.410785 1 C py + + Vector 24 Occ=0.000000D+00 E= 2.038105D-01 + MO Center= -8.7D-01, 4.2D-01, -5.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.033175 11 H s 39 -1.015994 9 H s + 20 0.964704 3 H s 22 -0.944699 4 H s + 48 -0.809566 10 C pz 9 0.769911 1 C pz + 47 -0.520110 10 C py 8 0.447514 1 C py + 44 -0.209096 10 C pz 5 0.201205 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.356336D-01 + MO Center= 2.6D-01, -1.3D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.074514 12 H s 24 1.026392 5 H s + 46 0.880557 10 C px 37 0.772263 8 H s + 35 -0.724676 7 H s 8 0.595465 1 C py + 22 -0.534265 4 H s 7 -0.523645 1 C px + 50 0.509832 11 H s 32 -0.488305 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.501728D-01 + MO Center= -2.4D-01, 1.0D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.863560 2 C s 6 -1.119083 1 C s + 45 -1.066215 10 C s 47 0.932273 10 C py + 7 -0.920450 1 C px 30 -0.696529 6 C s + 8 -0.598368 1 C py 16 -0.599480 2 C px + 48 -0.520926 10 C pz 18 -0.310564 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.458329D-01 + MO Center= 2.5D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.814777 2 C py 7 1.311626 1 C px + 16 1.277798 2 C px 32 -1.147959 6 C py + 6 1.130789 1 C s 45 -1.125114 10 C s + 37 1.115765 8 H s 47 1.121337 10 C py + 35 -1.095499 7 H s 18 -0.805768 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.366035D-01 + MO Center= 1.0D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.865986 6 C s 16 -2.568523 2 C px + 31 -2.394421 6 C px 15 -2.332121 2 C s + 18 -1.237522 2 C pz 17 1.210159 2 C py + 32 1.160379 6 C py 33 -1.143404 6 C pz + 8 -0.847341 1 C py 46 0.817485 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490983D-01 + MO Center= -3.8D-01, 8.8D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.620004 10 C px 8 0.571736 1 C py + 42 0.469139 10 C px 4 -0.449992 1 C py + 23 0.366846 5 H s 9 -0.363634 1 C pz + 51 0.358733 12 H s 27 -0.298418 6 C px + 5 0.270478 1 C pz 15 -0.269656 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.915759D-01 + MO Center= -8.3D-02, -2.2D-01, 5.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.932124 1 C px 32 -0.606960 6 C py + 3 -0.597261 1 C px 47 0.586949 10 C py + 31 -0.420224 6 C px 46 -0.412718 10 C px + 48 -0.412765 10 C pz 43 -0.388881 10 C py + 16 0.359094 2 C px 17 0.334983 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.016213D-01 + MO Center= 3.4D-01, -2.5D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.563141 6 C pz 9 0.530191 1 C pz + 33 0.484800 6 C pz 14 -0.458627 2 C pz + 47 0.438462 10 C py 48 0.418566 10 C pz + 13 -0.290242 2 C py 32 0.271623 6 C py + 5 -0.267227 1 C pz 28 -0.266847 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.110390D-01 + MO Center= -1.6D-02, 1.3D-01, -8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.856169 2 C px 47 -0.846995 10 C py + 15 -0.710160 2 C s 7 0.691058 1 C px + 8 0.593045 1 C py 48 0.574728 10 C pz + 43 0.552780 10 C py 3 -0.516158 1 C px + 30 -0.511333 6 C s 18 0.468422 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.681820D-01 + MO Center= -3.7D-01, 8.3D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882676 1 C pz 48 -0.880817 10 C pz + 8 0.534859 1 C py 44 0.521484 10 C pz + 5 -0.515175 1 C pz 47 -0.509828 10 C py + 19 0.330252 3 H s 38 -0.329134 9 H s + 4 -0.317974 1 C py 21 -0.316381 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.128512D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.831040 6 C pz 29 -0.723104 6 C pz + 32 0.496474 6 C py 18 -0.451885 2 C pz + 28 -0.434122 6 C py 14 0.403586 2 C pz + 17 -0.328934 2 C py 13 0.255376 2 C py + 38 -0.249684 9 H s 19 -0.244469 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.427214D-01 + MO Center= 7.2D-03, -1.2D-01, 3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.045188 2 C py 47 0.814228 10 C py + 7 0.694164 1 C px 16 0.650436 2 C px + 13 -0.634378 2 C py 8 0.492536 1 C py + 48 -0.477506 10 C pz 18 -0.464475 2 C pz + 23 0.392378 5 H s 51 -0.375064 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.499754D-01 + MO Center= 1.2D+00, -6.8D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675809 8 H s 31 0.663331 6 C px + 34 -0.588788 7 H s 30 0.524464 6 C s + 7 0.492403 1 C px 12 -0.472899 2 C px + 27 -0.470679 6 C px 46 0.333503 10 C px + 33 0.316189 6 C pz 32 -0.273395 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.005639D-01 + MO Center= -1.1D-01, 2.0D-03, -3.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.747069 2 C px 30 -1.446671 6 C s + 18 1.150918 2 C pz 46 -1.099150 10 C px + 9 -0.833295 1 C pz 6 0.804711 1 C s + 45 0.784002 10 C s 8 0.734492 1 C py + 17 -0.671855 2 C py 24 0.598744 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.310634D-01 + MO Center= -1.3D-01, -2.3D-02, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.166792 10 C pz 9 1.089792 1 C pz + 18 -1.048545 2 C pz 8 0.908470 1 C py + 17 -0.876535 2 C py 47 0.742755 10 C py + 16 0.637370 2 C px 50 -0.618883 11 H s + 22 -0.615665 4 H s 46 -0.526848 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.729123D-01 + MO Center= -5.6D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.946940 2 C px 30 -0.758045 6 C s + 38 0.499324 9 H s 18 0.496341 2 C pz + 19 0.494296 3 H s 21 0.488895 4 H s + 46 -0.489831 10 C px 49 0.488498 11 H s + 17 -0.459830 2 C py 8 0.452417 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.945699D-01 + MO Center= 9.8D-02, -1.2D-01, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.329337 10 C px 17 -1.049687 2 C py + 8 0.929739 1 C py 52 -0.784700 12 H s + 24 0.779989 5 H s 16 -0.758403 2 C px + 9 -0.725449 1 C pz 6 -0.709291 1 C s + 35 0.693746 7 H s 37 -0.694003 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043285D+00 + MO Center= -7.2D-01, 2.4D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.685464 2 C pz 20 0.687218 3 H s + 39 0.648482 9 H s 50 -0.633273 11 H s + 22 -0.607015 4 H s 19 -0.577042 3 H s + 38 -0.571305 9 H s 21 0.554465 4 H s + 49 0.549820 11 H s 14 -0.385842 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053744D+00 + MO Center= 9.3D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453256 6 C py 35 1.319928 7 H s + 37 -1.298507 8 H s 31 0.956311 6 C px + 46 -0.748659 10 C px 28 -0.722596 6 C py + 33 -0.624543 6 C pz 8 -0.549821 1 C py + 24 -0.509880 5 H s 52 0.495768 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.076899D+00 + MO Center= -9.8D-01, 3.6D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.992696 3 H s 39 -0.994182 9 H s + 50 0.930456 11 H s 22 -0.921075 4 H s + 38 0.614939 9 H s 19 -0.605282 3 H s + 9 0.588139 1 C pz 48 -0.571242 10 C pz + 49 -0.557401 11 H s 21 0.552840 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086793D+00 + MO Center= -1.2D-01, -1.4D-01, 5.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.799921 5 H s 51 -0.737260 12 H s + 24 -0.608157 5 H s 32 -0.603159 6 C py + 52 0.533258 12 H s 17 -0.505672 2 C py + 46 0.459931 10 C px 31 -0.446664 6 C px + 7 -0.398692 1 C px 16 -0.391524 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110592D+00 + MO Center= 3.4D-01, -1.7D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942682 12 H s 24 0.930507 5 H s + 51 -0.784977 12 H s 23 -0.734668 5 H s + 31 0.660276 6 C px 37 -0.643503 8 H s + 35 -0.607074 7 H s 27 -0.412207 6 C px + 30 0.399317 6 C s 6 -0.347779 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145386D+00 + MO Center= -6.7D-01, 3.0D-01, -3.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.849536 12 H s 8 0.809066 1 C py + 24 0.779395 5 H s 47 0.750958 10 C py + 46 0.640298 10 C px 45 0.577407 10 C s + 6 -0.543719 1 C s 21 -0.494682 4 H s + 19 -0.489559 3 H s 49 0.491205 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.168682D+00 + MO Center= 2.5D-01, -2.0D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.747554 2 C px 30 -1.666521 6 C s + 31 1.399781 6 C px 17 -1.341993 2 C py + 18 1.340941 2 C pz 35 -0.725350 7 H s + 37 -0.726604 8 H s 15 0.714807 2 C s + 6 0.688017 1 C s 45 0.681156 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423557D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.284710 6 C s 26 -1.246983 6 C s + 11 -0.931679 2 C s 15 0.913168 2 C s + 16 -0.793932 2 C px 37 -0.617190 8 H s + 35 -0.604013 7 H s 2 -0.541856 1 C s + 41 -0.544488 10 C s 45 0.525882 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513893D+00 + MO Center= 6.4D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.103464 2 C py 16 2.197904 2 C px + 32 -2.192152 6 C py 31 -1.457898 6 C px + 45 -1.420829 10 C s 6 1.360899 1 C s + 18 -1.364625 2 C pz 33 0.979502 6 C pz + 7 0.868364 1 C px 35 -0.757773 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742790D+00 + MO Center= 4.5D-01, -2.7D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.745732 6 C s 6 -1.942134 1 C s + 45 -1.867906 10 C s 15 -1.800708 2 C s + 16 -1.709686 2 C px 26 -1.314117 6 C s + 41 0.952558 10 C s 2 0.931185 1 C s + 31 -0.933409 6 C px 18 -0.758726 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911883D+00 + MO Center= 4.0D-02, -8.6D-02, 1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.944612 2 C s 45 -2.728930 10 C s + 6 -2.648528 1 C s 30 -2.183928 6 C s + 11 -1.623291 2 C s 41 0.969277 10 C s + 2 0.942541 1 C s 7 -0.604234 1 C px + 31 0.574518 6 C px 52 0.500072 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034811D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.096636 1 C s 45 -4.016172 10 C s + 17 2.228361 2 C py 16 1.606209 2 C px + 2 -1.504590 1 C s 41 1.477056 10 C s + 18 -0.980510 2 C pz 32 -0.868451 6 C py + 7 0.759020 1 C px 47 0.717309 10 C py + + + center of mass + -------------- + x = 0.16170249 y = -0.23698624 z = 0.08424793 + + moments of inertia (a.u.) + ------------------ + 215.588163433630 -22.570280242313 -23.527021425879 + -22.570280242313 250.864176334615 78.952539123630 + -23.527021425879 78.952539123630 340.843076626329 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160049 -2.081765 -2.081765 4.003482 + 1 0 1 0 0.069099 3.546078 3.546078 -7.023057 + 1 0 0 1 -0.095666 -1.061055 -1.061055 2.026444 + + 2 2 0 0 -19.095819 -70.872971 -70.872971 122.650123 + 2 1 1 0 0.286917 -6.955410 -6.955410 14.197738 + 2 1 0 1 0.185471 -7.124333 -7.124333 14.434137 + 2 0 2 0 -19.401211 -60.925382 -60.925382 102.449553 + 2 0 1 1 -0.805922 24.758366 24.758366 -50.322653 + 2 0 0 2 -20.390835 -32.035899 -32.035899 43.680963 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.246492 -1.560513 0.360659 0.001546 0.000861 0.000094 + 2 C 0.320664 -0.311948 0.187184 -0.000237 -0.000207 0.000448 + 3 H -2.951952 -1.994924 -1.542279 0.000425 0.000390 0.000159 + 4 H -3.627332 -0.287568 1.244840 -0.000535 -0.000096 -0.000303 + 5 H -2.175352 -3.315240 1.450167 -0.000391 0.000130 -0.000198 + 6 C 2.406257 -1.313300 1.186554 -0.000585 0.000280 0.000060 + 7 H 2.391517 -3.094049 2.200654 0.001126 0.000520 -0.000672 + 8 H 4.225164 -0.389205 0.999392 -0.001137 -0.000609 -0.000258 + 9 H -0.217071 1.810407 -3.249717 0.000115 -0.000044 -0.000056 + 10 C 0.364626 2.142926 -1.284063 0.000189 -0.001488 0.001570 + 11 H -0.962579 3.519890 -0.480269 0.000255 0.000353 -0.000752 + 12 H 2.250760 2.984644 -1.298345 -0.000770 -0.000091 -0.000091 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 8 energy= -156.373129 + string: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 106.8 + Time prior to 1st pass: 106.8 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3732071466 -2.76D+02 8.30D-05 1.82D-05 106.9 + d= 0,ls=0.0,diis 2 -156.3732108621 -3.72D-06 3.58D-05 1.53D-06 106.9 + d= 0,ls=0.0,diis 3 -156.3732108981 -3.59D-08 1.94D-05 1.38D-06 106.9 + d= 0,ls=0.0,diis 4 -156.3732110716 -1.74D-07 4.49D-06 8.18D-08 107.0 + + + Total DFT energy = -156.373211071574 + One electron energy = -444.658856777562 + Coulomb energy = 193.595188910105 + Exchange-Corr. energy = -24.590843030085 + Nuclear repulsion energy = 119.281299825968 + + Numeric. integr. density = 31.999995886118 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012993D+01 + MO Center= 1.7D-01, -1.7D-01, 9.1D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985513 2 C s 11 0.109954 2 C s + 15 -0.094932 2 C s 30 0.033106 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011300D+01 + MO Center= -7.4D-01, -1.9D-01, -9.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.809350 1 C s 40 -0.564189 10 C s + 2 0.093628 1 C s 6 -0.082007 1 C s + 41 -0.066204 10 C s 45 0.060430 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011246D+01 + MO Center= -2.6D-01, 4.9D-01, -4.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.808665 10 C s 1 0.563214 1 C s + 41 0.090970 10 C s 45 -0.072808 10 C s + 2 0.062426 1 C s 6 -0.047579 1 C s + 10 0.027877 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010142D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985100 6 C s 26 0.106445 6 C s + 30 -0.080992 6 C s 15 0.025165 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.031061D-01 + MO Center= 1.1D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333423 2 C s 6 0.239473 1 C s + 45 0.239004 10 C s 30 0.198862 6 C s + 11 0.171893 2 C s 10 -0.162160 2 C s + 26 0.113693 6 C s 25 -0.102981 6 C s + 1 -0.099556 1 C s 40 -0.099717 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902673D-01 + MO Center= -4.6D-01, 1.0D-01, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.468722 1 C s 45 -0.454728 10 C s + 1 -0.153671 1 C s 40 0.149020 10 C s + 2 0.145310 1 C s 41 -0.140801 10 C s + 13 -0.108183 2 C py 23 0.094294 5 H s + 51 -0.092346 12 H s 19 0.086218 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786933D-01 + MO Center= 4.0D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416743 6 C s 45 -0.303405 10 C s + 6 -0.280553 1 C s 26 0.172856 6 C s + 25 -0.163954 6 C s 12 0.160078 2 C px + 40 0.099201 10 C s 34 0.095282 7 H s + 41 -0.095385 10 C s 36 0.094848 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.210446D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463447 2 C s 30 -0.282712 6 C s + 6 -0.186975 1 C s 45 -0.185695 10 C s + 27 -0.176856 6 C px 3 0.139845 1 C px + 43 -0.140518 10 C py 11 0.138828 2 C s + 10 -0.134463 2 C s 34 -0.126899 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.518739D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.214413 6 C py 3 -0.174155 1 C px + 13 0.160623 2 C py 34 -0.145570 7 H s + 27 0.143059 6 C px 36 0.141700 8 H s + 32 0.138365 6 C py 12 0.117950 2 C px + 35 -0.117398 7 H s 42 0.117769 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.437164D-01 + MO Center= 1.7D-01, -1.8D-01, 9.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196100 1 C py 12 -0.191501 2 C px + 42 -0.190272 10 C px 27 0.184610 6 C px + 23 -0.151817 5 H s 51 -0.148772 12 H s + 8 0.140327 1 C py 46 -0.139818 10 C px + 16 -0.126372 2 C px 30 0.124315 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.296868D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.212766 1 C pz 44 0.211990 10 C pz + 9 0.156829 1 C pz 48 0.156590 10 C pz + 19 -0.137890 3 H s 38 -0.138229 9 H s + 21 0.136440 4 H s 14 0.135376 2 C pz + 49 0.135313 11 H s 4 0.127627 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.839742D-01 + MO Center= -7.3D-01, 2.7D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.237887 1 C pz 44 -0.236209 10 C pz + 9 0.190508 1 C pz 48 -0.188992 10 C pz + 38 0.164412 9 H s 19 -0.162430 3 H s + 21 0.160300 4 H s 49 -0.158862 11 H s + 39 0.149719 9 H s 20 -0.147657 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.690607D-01 + MO Center= 5.1D-02, -9.7D-02, 2.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245250 10 C px 4 0.195540 1 C py + 46 0.193152 10 C px 51 0.174698 12 H s + 23 -0.173616 5 H s 24 -0.164334 5 H s + 52 0.165093 12 H s 8 0.154233 1 C py + 28 -0.154260 6 C py 5 -0.131148 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.649091D-01 + MO Center= -9.0D-02, -3.5D-02, -4.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.227419 2 C px 3 -0.204246 1 C px + 27 -0.204518 6 C px 42 -0.179190 10 C px + 7 -0.157896 1 C px 46 -0.153599 10 C px + 16 0.143121 2 C px 31 -0.112428 6 C px + 50 0.112296 11 H s 14 0.111039 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.346516D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.226891 2 C py 43 -0.220311 10 C py + 3 -0.204591 1 C px 47 -0.172039 10 C py + 12 0.157902 2 C px 7 -0.156558 1 C px + 17 0.156285 2 C py 35 0.153595 7 H s + 37 -0.153596 8 H s 4 -0.149816 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.417330D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323137 6 C pz 29 0.298232 6 C pz + 18 0.265371 2 C pz 14 0.262570 2 C pz + 32 0.188147 6 C py 28 0.174004 6 C py + 13 0.155940 2 C py 17 0.156030 2 C py + 20 0.125997 3 H s 39 0.126588 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.566638D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.546197 6 C pz 18 0.523083 2 C pz + 14 0.318366 2 C pz 32 -0.319005 6 C py + 17 0.311403 2 C py 29 -0.292620 6 C pz + 39 0.269152 9 H s 20 0.266666 3 H s + 22 -0.256613 4 H s 50 -0.252420 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.201332D-01 + MO Center= -2.0D-01, 2.0D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.243241 1 C s 45 1.235840 10 C s + 52 -0.695940 12 H s 24 -0.689224 5 H s + 30 0.658959 6 C s 22 -0.629280 4 H s + 20 -0.626059 3 H s 50 -0.625819 11 H s + 39 -0.620363 9 H s 37 -0.530044 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581040D-01 + MO Center= -2.2D-01, 1.0D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.809466 12 H s 46 -0.797823 10 C px + 24 0.768469 5 H s 50 -0.668227 11 H s + 39 -0.663774 9 H s 22 -0.657864 4 H s + 20 -0.630893 3 H s 8 0.527358 1 C py + 37 0.492042 8 H s 7 -0.444580 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.662945D-01 + MO Center= 5.6D-01, -4.4D-01, 3.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.982319 7 H s 37 -0.928631 8 H s + 32 0.648209 6 C py 6 0.555330 1 C s + 45 -0.556861 10 C s 24 0.543647 5 H s + 8 0.512443 1 C py 52 -0.468539 12 H s + 31 0.420388 6 C px 46 0.412684 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.831660D-01 + MO Center= -5.8D-01, 1.5D-01, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.650312 1 C s 45 -1.618522 10 C s + 24 -0.842336 5 H s 52 0.799472 12 H s + 39 0.767616 9 H s 20 -0.757272 3 H s + 22 -0.746185 4 H s 50 0.737647 11 H s + 7 -0.311852 1 C px 47 -0.310634 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.943889D-01 + MO Center= 1.1D+00, -6.1D-01, 4.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.796760 6 C s 35 -1.074922 7 H s + 37 -1.054356 8 H s 45 -0.832992 10 C s + 6 -0.753824 1 C s 52 0.696988 12 H s + 24 0.686095 5 H s 39 0.364929 9 H s + 16 -0.338718 2 C px 18 -0.301786 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.979380D-01 + MO Center= -7.6D-01, 2.4D-01, -2.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.942535 4 H s 20 -0.921391 3 H s + 50 0.913460 11 H s 9 -0.856742 1 C pz + 39 -0.856356 9 H s 48 -0.792493 10 C pz + 47 -0.474475 10 C py 30 0.459992 6 C s + 8 -0.451632 1 C py 18 0.425257 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.036982D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.014249 11 H s 39 -1.004454 9 H s + 20 0.979684 3 H s 22 -0.966609 4 H s + 48 -0.803609 10 C pz 9 0.784767 1 C pz + 47 -0.500012 10 C py 8 0.461431 1 C py + 44 -0.207885 10 C pz 5 0.204479 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.355745D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.064043 12 H s 24 1.038220 5 H s + 46 0.878461 10 C px 37 0.762523 8 H s + 35 -0.736511 7 H s 8 0.586214 1 C py + 7 -0.539412 1 C px 22 -0.514348 4 H s + 50 0.498100 11 H s 32 -0.489822 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.494878D-01 + MO Center= -2.4D-01, 1.7D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.853049 2 C s 6 -1.101475 1 C s + 45 -1.072687 10 C s 47 0.936263 10 C py + 7 -0.905973 1 C px 30 -0.698475 6 C s + 8 -0.605110 1 C py 16 -0.593599 2 C px + 48 -0.521335 10 C pz 18 -0.300907 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.454022D-01 + MO Center= 2.5D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.812943 2 C py 7 1.308385 1 C px + 16 1.273375 2 C px 32 -1.144270 6 C py + 6 1.127308 1 C s 45 -1.124666 10 C s + 37 1.111238 8 H s 47 1.116752 10 C py + 35 -1.100443 7 H s 18 -0.805512 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.366284D-01 + MO Center= 1.0D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.858900 6 C s 16 -2.548986 2 C px + 31 -2.384160 6 C px 15 -2.335668 2 C s + 18 -1.248715 2 C pz 17 1.209913 2 C py + 33 -1.163445 6 C pz 32 1.147978 6 C py + 8 -0.839809 1 C py 46 0.814761 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.488064D-01 + MO Center= -3.8D-01, 9.2D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.627565 10 C px 8 0.577812 1 C py + 42 0.471674 10 C px 4 -0.453644 1 C py + 23 0.364273 5 H s 9 -0.360175 1 C pz + 51 0.360005 12 H s 27 -0.292514 6 C px + 5 0.269515 1 C pz 15 -0.268884 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.920972D-01 + MO Center= -4.8D-02, -1.6D-01, 2.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.909402 1 C px 47 0.622839 10 C py + 32 -0.606683 6 C py 3 -0.577286 1 C px + 48 -0.436791 10 C pz 31 -0.424703 6 C px + 43 -0.412285 10 C py 46 -0.397249 10 C px + 17 0.361253 2 C py 16 0.321657 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.017940D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.548582 6 C pz 9 0.515769 1 C pz + 33 0.483204 6 C pz 14 -0.469420 2 C pz + 48 0.465317 10 C pz 47 0.363158 10 C py + 28 -0.295118 6 C py 13 -0.288994 2 C py + 32 0.287056 6 C py 5 -0.266750 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.105959D-01 + MO Center= -6.8D-02, 6.4D-02, -8.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.882951 2 C px 47 -0.856009 10 C py + 7 0.742484 1 C px 15 -0.717633 2 C s + 8 0.580821 1 C py 43 0.554442 10 C py + 3 -0.549085 1 C px 48 0.525349 10 C pz + 30 -0.519958 6 C s 18 0.462774 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.682354D-01 + MO Center= -3.6D-01, 8.2D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883892 1 C pz 48 -0.882439 10 C pz + 8 0.529585 1 C py 44 0.518585 10 C pz + 5 -0.515970 1 C pz 47 -0.516866 10 C py + 19 0.325272 3 H s 38 -0.325407 9 H s + 21 -0.319416 4 H s 49 0.313816 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.129461D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833468 6 C pz 29 -0.724731 6 C pz + 32 0.496932 6 C py 18 -0.477842 2 C pz + 28 -0.433024 6 C py 14 0.412430 2 C pz + 17 -0.312713 2 C py 13 0.252269 2 C py + 38 -0.246561 9 H s 19 -0.243594 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.427354D-01 + MO Center= -3.3D-02, -9.0D-02, -9.6D-04, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.045808 2 C py 47 0.810867 10 C py + 7 0.725240 1 C px 16 0.687118 2 C px + 13 -0.624003 2 C py 8 0.500957 1 C py + 18 -0.464700 2 C pz 48 -0.464414 10 C pz + 23 0.396848 5 H s 51 -0.387093 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.493106D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.669713 8 H s 31 0.665723 6 C px + 34 -0.618868 7 H s 30 0.531079 6 C s + 27 -0.472622 6 C px 12 -0.437160 2 C px + 7 0.426427 1 C px 33 0.322781 6 C pz + 46 0.320382 10 C px 32 -0.293809 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.010810D-01 + MO Center= -1.1D-01, -1.2D-02, -4.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.789744 2 C px 30 -1.468944 6 C s + 46 -1.147511 10 C px 18 1.029235 2 C pz + 6 0.805738 1 C s 8 0.797922 1 C py + 45 0.793778 10 C s 17 -0.772497 2 C py + 9 -0.735031 1 C pz 24 0.606400 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305136D-01 + MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.212267 10 C pz 9 1.175551 1 C pz + 18 -1.155541 2 C pz 8 0.824844 1 C py + 17 -0.808165 2 C py 47 0.745628 10 C py + 22 -0.583595 4 H s 50 -0.585049 11 H s + 14 0.543325 2 C pz 39 0.516979 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.723909D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.954892 2 C px 30 -0.762329 6 C s + 46 -0.499607 10 C px 19 0.492595 3 H s + 38 0.494938 9 H s 18 0.488942 2 C pz + 21 0.490004 4 H s 49 0.489768 11 H s + 17 -0.462086 2 C py 8 0.451423 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.943646D-01 + MO Center= 9.6D-02, -1.2D-01, 3.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.329518 10 C px 17 -1.052083 2 C py + 8 0.935759 1 C py 24 0.777435 5 H s + 52 -0.780001 12 H s 16 -0.747773 2 C px + 9 -0.712722 1 C pz 6 -0.706506 1 C s + 45 0.698939 10 C s 35 0.693395 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.043641D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.679375 2 C pz 20 0.672853 3 H s + 39 0.642165 9 H s 50 -0.643791 11 H s + 22 -0.624685 4 H s 19 -0.572864 3 H s + 38 -0.567488 9 H s 21 0.560546 4 H s + 49 0.557838 11 H s 14 -0.383587 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053508D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.451998 6 C py 35 1.319072 7 H s + 37 -1.308173 8 H s 31 0.981869 6 C px + 46 -0.752304 10 C px 28 -0.722047 6 C py + 33 -0.628897 6 C pz 8 -0.543255 1 C py + 24 -0.502538 5 H s 52 0.493461 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.076827D+00 + MO Center= -1.0D+00, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977129 3 H s 39 -0.978617 9 H s + 50 0.946918 11 H s 22 -0.940427 4 H s + 38 0.601641 9 H s 19 -0.594710 3 H s + 9 0.590635 1 C pz 48 -0.579832 10 C pz + 21 0.569217 4 H s 49 -0.571618 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.086151D+00 + MO Center= -9.3D-02, -9.2D-02, 7.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.782639 5 H s 51 -0.751991 12 H s + 24 -0.590262 5 H s 32 -0.587399 6 C py + 52 0.553701 12 H s 17 -0.515108 2 C py + 46 0.452134 10 C px 31 -0.423315 6 C px + 7 -0.382385 1 C px 16 -0.381333 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110281D+00 + MO Center= 3.2D-01, -2.0D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.938272 5 H s 52 0.942137 12 H s + 51 -0.774215 12 H s 23 -0.750964 5 H s + 31 0.651819 6 C px 37 -0.633511 8 H s + 35 -0.612689 7 H s 27 -0.408492 6 C px + 30 0.403070 6 C s 6 -0.330026 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144291D+00 + MO Center= -6.7D-01, 2.7D-01, -3.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.837531 12 H s 8 0.808540 1 C py + 24 0.798945 5 H s 47 0.736454 10 C py + 46 0.631411 10 C px 45 0.562138 10 C s + 6 -0.542849 1 C s 19 -0.486531 3 H s + 21 -0.486912 4 H s 49 0.485824 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.168114D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.741368 2 C px 30 -1.660320 6 C s + 31 1.397485 6 C px 18 1.352862 2 C pz + 17 -1.326600 2 C py 35 -0.729280 7 H s + 37 -0.730270 8 H s 15 0.717967 2 C s + 6 0.678996 1 C s 33 0.678771 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423286D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.281623 6 C s 26 -1.247676 6 C s + 11 -0.931022 2 C s 15 0.909434 2 C s + 16 -0.782726 2 C px 37 -0.613602 8 H s + 35 -0.606638 7 H s 2 -0.542021 1 C s + 41 -0.543500 10 C s 45 0.520950 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515077D+00 + MO Center= 6.5D-01, -4.1D-01, 3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.104032 2 C py 16 2.186676 2 C px + 32 -2.178914 6 C py 31 -1.484794 6 C px + 45 -1.401656 10 C s 6 1.369712 1 C s + 18 -1.371449 2 C pz 33 0.971428 6 C pz + 7 0.869065 1 C px 35 -0.746176 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743128D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.749393 6 C s 6 -1.916943 1 C s + 45 -1.877872 10 C s 15 -1.812964 2 C s + 16 -1.678378 2 C px 26 -1.315294 6 C s + 31 -0.954897 6 C px 41 0.945711 10 C s + 2 0.934113 1 C s 18 -0.787579 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912366D+00 + MO Center= 3.5D-02, -9.2D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.936789 2 C s 45 -2.712399 10 C s + 6 -2.670332 1 C s 30 -2.174005 6 C s + 11 -1.621317 2 C s 41 0.965808 10 C s + 2 0.952051 1 C s 7 -0.608466 1 C px + 31 0.574653 6 C px 52 0.499113 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033237D+00 + MO Center= -5.2D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.077179 1 C s 45 -4.035340 10 C s + 17 2.240960 2 C py 16 1.594042 2 C px + 2 -1.497433 1 C s 41 1.482938 10 C s + 18 -0.991064 2 C pz 32 -0.865432 6 C py + 7 0.756481 1 C px 47 0.722228 10 C py + + + center of mass + -------------- + x = 0.16265815 y = -0.23748050 z = 0.07981176 + + moments of inertia (a.u.) + ------------------ + 216.404694233464 -22.894464911441 -23.676764045024 + -22.894464911441 250.926758771946 79.287799620248 + -23.676764045024 79.287799620248 340.849470190806 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161150 -2.093599 -2.093599 4.026048 + 1 0 1 0 0.073473 3.553419 3.553419 -7.033365 + 1 0 0 1 -0.088021 -1.005874 -1.005874 1.923728 + + 2 2 0 0 -19.105688 -70.754169 -70.754169 122.402651 + 2 1 1 0 0.300540 -7.054298 -7.054298 14.409136 + 2 1 0 1 0.197939 -7.165284 -7.165284 14.528506 + 2 0 2 0 -19.414914 -61.044723 -61.044723 102.674533 + 2 0 1 1 -0.809282 24.849750 24.849750 -50.508781 + 2 0 0 2 -20.374002 -32.168366 -32.168366 43.962731 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.243855 -1.565907 0.357373 0.000970 0.000517 0.000041 + 2 C 0.324281 -0.314593 0.172130 -0.000054 -0.000115 0.000256 + 3 H -2.975019 -1.986005 -1.539211 0.000176 0.000194 0.000067 + 4 H -3.610261 -0.299479 1.272771 -0.000300 -0.000052 -0.000143 + 5 H -2.157053 -3.328794 1.433092 -0.000237 0.000069 -0.000115 + 6 C 2.404374 -1.311487 1.188761 -0.000342 0.000153 0.000002 + 7 H 2.371339 -3.085548 2.215632 0.000638 0.000396 -0.000394 + 8 H 4.227065 -0.389448 1.017708 -0.000711 -0.000396 -0.000100 + 9 H -0.255007 1.832521 -3.248557 0.000080 0.000042 -0.000025 + 10 C 0.365434 2.146241 -1.292319 0.000071 -0.000986 0.000873 + 11 H -0.935890 3.526390 -0.451091 0.000132 0.000204 -0.000407 + 12 H 2.259467 2.971469 -1.332289 -0.000423 -0.000026 -0.000055 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + string: finished bead 9 energy= -156.373211 + string: sum0,sum0_old= 7.1113302558927904E-004 6.7702601385309527E-004 1 F 0.50000000000000000 10 string: s=g string: running bead 2 @@ -62167,6 +157850,16 @@ string: finished bead 9 energy= -156.367350 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -62183,9 +157876,9 @@ string: finished bead 9 energy= -156.367350 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -62214,7 +157907,7 @@ string: finished bead 9 energy= -156.367350 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -62226,314 +157919,571 @@ string: finished bead 9 energy= -156.367350 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 433.5 - Time prior to 1st pass: 433.5 + Time after variat. SCF: 107.3 + Time prior to 1st pass: 107.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.923D+05 #integrals = 8.777D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3675507913 -2.76D+02 4.40D-05 4.21D-06 434.2 - d= 0,ls=0.0,diis 2 -156.3675515663 -7.75D-07 9.13D-06 5.96D-08 434.5 - d= 0,ls=0.0,diis 3 -156.3675515713 -5.07D-09 3.76D-06 5.85D-08 434.8 - d= 0,ls=0.0,diis 4 -156.3675515788 -7.41D-09 8.01D-07 9.89D-10 435.1 - d= 0,ls=0.0,diis 5 -156.3675515788 -3.48D-11 4.15D-07 7.99D-10 435.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3675515789 -1.05D-10 8.22D-08 1.15D-11 435.7 - d= 0,ls=0.0,diis 7 -156.3675515789 -1.59D-12 2.97D-08 7.08D-13 436.0 + d= 0,ls=0.0,diis 1 -156.3694549569 -2.76D+02 4.37D-05 3.86D-06 107.3 + d= 0,ls=0.0,diis 2 -156.3694557085 -7.52D-07 2.26D-05 5.72D-07 107.4 + d= 0,ls=0.0,diis 3 -156.3694556775 3.10D-08 1.39D-05 8.21D-07 107.4 + d= 0,ls=0.0,diis 4 -156.3694557850 -1.08D-07 2.02D-06 2.47D-08 107.4 - Total DFT energy = -156.367551578899 - One electron energy = -446.074125287656 - Coulomb energy = 194.316271203445 - Exchange-Corr. energy = -24.608780899209 - Nuclear repulsion energy = 119.999083404521 + Total DFT energy = -156.369455784972 + One electron energy = -445.817002107918 + Coulomb energy = 194.184696425069 + Exchange-Corr. energy = -24.604675081344 + Nuclear repulsion energy = 119.867524979222 - Numeric. integr. density = 31.999998491122 + Numeric. integr. density = 31.999990386632 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009787D+01 - MO Center= 5.5D-02, 1.5D+00, 4.9D-03, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012695D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985186 10 C s + 10 0.985376 2 C s 11 0.110218 2 C s + 15 -0.096237 2 C s 30 0.033618 6 C s + 1 -0.026877 1 C s - Vector 5 Occ=2.000000D+00 E=-8.077800D-01 - MO Center= 3.9D-02, 5.3D-02, 1.2D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011364D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 8.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.332375 2 C s 30 0.249338 6 C s - 6 0.227009 1 C s 45 0.194408 10 C s - 11 0.171032 2 C s 10 -0.162616 2 C s + 1 0.981824 1 C s 2 0.112306 1 C s + 6 -0.095255 1 C s 40 -0.091380 10 C s - Vector 6 Occ=2.000000D+00 E=-6.916726D-01 - MO Center= -2.9D-01, -5.7D-01, 3.2D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011073D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.508384 1 C s 30 -0.411932 6 C s - 1 -0.165866 1 C s 2 0.156633 1 C s + 40 0.981788 10 C s 41 0.111992 10 C s + 45 -0.093614 10 C s 1 0.090058 1 C s - Vector 7 Occ=2.000000D+00 E=-6.787084D-01 - MO Center= 1.9D-01, 4.1D-01, 2.9D-04, r^2= 2.7D+00 + Vector 4 Occ=2.000000D+00 E=-1.009879D+01 + MO Center= 1.3D+00, -6.9D-01, 6.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.415311 10 C s 30 -0.345857 6 C s - 6 -0.218509 1 C s 13 0.199607 2 C py - 41 0.173461 10 C s 40 -0.165003 10 C s + 25 0.985161 6 C s 26 0.106596 6 C s + 30 -0.081675 6 C s 15 0.025664 2 C s - Vector 8 Occ=2.000000D+00 E=-5.177964D-01 - MO Center= 3.7D-02, 4.4D-01, 2.7D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.068602D-01 + MO Center= 1.2D-01, -1.1D-01, 5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.470760 2 C s 45 -0.277249 10 C s - 43 -0.209416 10 C py 30 -0.201919 6 C s - 6 -0.186133 1 C s 3 0.150565 1 C px + 15 0.332683 2 C s 45 0.247149 10 C s + 6 0.229558 1 C s 30 0.194994 6 C s + 11 0.171207 2 C s 10 -0.162526 2 C s + 26 0.112097 6 C s 40 -0.103465 10 C s + 41 0.102397 10 C s 25 -0.101466 6 C s - Vector 9 Occ=2.000000D+00 E=-4.514535D-01 - MO Center= 1.1D-02, 4.4D-01, 5.3D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.911915D-01 + MO Center= -5.7D-01, -8.9D-02, -1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.270169 10 C px 12 0.198405 2 C px - 46 0.172840 10 C px 4 -0.165506 1 C py - 28 0.162517 6 C py 49 -0.152734 11 H s + 6 0.508427 1 C s 45 -0.409635 10 C s + 1 -0.166160 1 C s 2 0.157034 1 C s + 40 0.133568 10 C s 41 -0.125409 10 C s + 23 0.101006 5 H s 12 -0.100292 2 C px + 13 -0.100688 2 C py 19 0.093813 3 H s - Vector 10 Occ=2.000000D+00 E=-4.446280D-01 - MO Center= 5.2D-02, 1.8D-01, 1.5D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786890D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.228193 2 C py 43 -0.222719 10 C py - 27 0.203968 6 C px 3 -0.182076 1 C px - 17 0.156837 2 C py 36 0.150473 8 H s + 30 0.414873 6 C s 45 -0.352248 10 C s + 6 -0.214633 1 C s 26 0.172740 6 C s + 25 -0.164254 6 C s 12 0.152267 2 C px + 40 0.114782 10 C s 41 -0.109865 10 C s + 34 0.097703 7 H s 13 -0.097113 2 C py - Vector 11 Occ=2.000000D+00 E=-4.382882D-01 - MO Center= 1.8D-01, -6.6D-01, -4.6D-02, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.182736D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.272939 6 C pz 5 0.201035 1 C pz - 33 0.197862 6 C pz 38 -0.171647 9 H s - 39 -0.150364 9 H s + 15 0.470103 2 C s 30 -0.279300 6 C s + 45 -0.198397 10 C s 6 -0.186441 1 C s + 27 -0.179416 6 C px 3 0.146533 1 C px + 43 -0.143146 10 C py 11 0.137740 2 C s + 10 -0.134241 2 C s 36 -0.125762 8 H s - Vector 12 Occ=2.000000D+00 E=-3.895622D-01 - MO Center= -4.1D-01, -9.1D-01, -4.5D-02, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-4.517779D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.312200 1 C pz 9 0.248596 1 C pz - 29 -0.233810 6 C pz 19 -0.197574 3 H s - 33 -0.190078 6 C pz 20 -0.182399 3 H s - 23 0.152204 5 H s + 28 0.225498 6 C py 3 -0.165778 1 C px + 34 -0.158615 7 H s 32 0.142181 6 C py + 13 0.138312 2 C py 12 0.135470 2 C px + 36 0.133858 8 H s 35 -0.127108 7 H s + 42 0.121370 10 C px 43 -0.121741 10 C py - Vector 13 Occ=2.000000D+00 E=-3.702395D-01 - MO Center= -6.4D-01, -1.8D-02, 1.3D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.443073D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.285393 1 C py 8 0.226332 1 C py - 21 0.197275 4 H s 42 0.186431 10 C px - 22 0.184445 4 H s + 27 0.193131 6 C px 4 0.187326 1 C py + 42 -0.178755 10 C px 12 -0.177176 2 C px + 23 -0.150303 5 H s 51 -0.149597 12 H s + 30 0.137966 6 C s 43 -0.137258 10 C py + 8 0.133286 1 C py 46 -0.131420 10 C px - Vector 14 Occ=2.000000D+00 E=-3.576170D-01 - MO Center= 6.8D-01, -2.9D-01, -5.4D-03, r^2= 2.8D+00 + Vector 11 Occ=2.000000D+00 E=-4.360604D-01 + MO Center= -4.2D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.274066 6 C py 13 -0.237357 2 C py - 32 0.223255 6 C py 43 0.209557 10 C py - 37 0.190190 8 H s 36 0.188602 8 H s + 44 0.234113 10 C pz 38 -0.169222 9 H s + 48 0.168540 10 C pz 5 0.161382 1 C pz + 39 -0.150235 9 H s 4 0.144084 1 C py + 21 0.128929 4 H s 49 0.128541 11 H s + 43 0.126326 10 C py 9 0.117837 1 C pz - Vector 15 Occ=2.000000D+00 E=-3.328088D-01 - MO Center= 5.5D-02, 2.8D-01, 1.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.878212D-01 + MO Center= -8.5D-01, -6.8D-03, -3.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.290006 2 C px 3 -0.220317 1 C px - 27 -0.216735 6 C px 16 0.203008 2 C px - 42 -0.183832 10 C px 7 -0.179588 1 C px - 50 0.170473 11 H s 28 0.166943 6 C py - 31 -0.167227 6 C px 46 -0.156367 10 C px + 5 0.277485 1 C pz 9 0.221656 1 C pz + 19 -0.192371 3 H s 44 -0.190325 10 C pz + 20 -0.177598 3 H s 48 -0.152273 10 C pz + 21 0.151384 4 H s 38 0.149075 9 H s + 43 -0.148429 10 C py 49 -0.140878 11 H s - Vector 16 Occ=2.000000D+00 E=-2.406082D-01 - MO Center= 2.0D-02, 6.6D-01, 3.9D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.701900D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376363 10 C pz 44 0.348553 10 C pz - 18 0.315403 2 C pz 14 0.309749 2 C pz + 4 0.210006 1 C py 23 -0.196490 5 H s + 27 -0.193480 6 C px 24 -0.184000 5 H s + 8 0.170824 1 C py 3 -0.166230 1 C px + 42 0.146450 10 C px 5 -0.143089 1 C pz + 36 -0.142905 8 H s 37 -0.142123 8 H s - Vector 17 Occ=0.000000D+00 E= 3.848995D-02 - MO Center= -2.1D-02, 5.7D-01, 5.9D-03, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.598606D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.640187 10 C pz 18 0.630470 2 C pz - 14 0.377242 2 C pz 20 0.343160 3 H s - 44 -0.337692 10 C pz 39 0.275858 9 H s - 24 -0.214701 5 H s 35 -0.207702 7 H s + 42 0.270410 10 C px 12 -0.231707 2 C px + 46 0.225495 10 C px 51 0.182464 12 H s + 52 0.181181 12 H s 3 0.177837 1 C px + 27 0.158175 6 C px 16 -0.143812 2 C px + 50 -0.144238 11 H s 7 0.136799 1 C px - Vector 18 Occ=0.000000D+00 E= 1.179319D-01 - MO Center= 3.8D-02, -4.2D-01, -2.6D-02, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.333948D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.231562 1 C s 30 1.233744 6 C s - 39 -0.681285 9 H s 24 -0.664289 5 H s - 35 -0.648742 7 H s 20 -0.638994 3 H s - 45 0.631719 10 C s 37 -0.628075 8 H s - 22 -0.622394 4 H s 52 -0.521926 12 H s + 13 0.253311 2 C py 43 -0.216769 10 C py + 17 0.175483 2 C py 3 -0.173855 1 C px + 44 0.170058 10 C pz 47 -0.166263 10 C py + 35 0.165419 7 H s 4 -0.158899 1 C py + 28 -0.153917 6 C py 34 0.149522 7 H s - Vector 19 Occ=0.000000D+00 E= 1.542170D-01 - MO Center= 2.4D-01, -2.4D-01, 1.8D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.407968D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.866722 8 H s 22 0.815857 4 H s - 32 -0.733103 6 C py 35 -0.679986 7 H s - 8 -0.676417 1 C py 39 -0.661434 9 H s - 52 0.549452 12 H s 24 -0.534100 5 H s - 47 -0.471936 10 C py 20 -0.440807 3 H s + 33 0.329319 6 C pz 29 0.303175 6 C pz + 18 0.282192 2 C pz 14 0.272941 2 C pz + 32 0.184327 6 C py 28 0.173622 6 C py + 13 0.136615 2 C py 17 0.135796 2 C py + 39 0.133018 9 H s 20 0.127800 3 H s - Vector 20 Occ=0.000000D+00 E= 1.687498D-01 - MO Center= -1.9D-01, 7.3D-01, 1.1D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.752464D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.012344 11 H s 52 -0.931543 12 H s - 46 0.846114 10 C px 22 0.719077 4 H s - 7 0.666403 1 C px 31 0.492112 6 C px - 37 -0.489257 8 H s 24 -0.424586 5 H s - 35 0.384838 7 H s 6 0.359439 1 C s + 33 -0.551654 6 C pz 18 0.536878 2 C pz + 20 0.339561 3 H s 14 0.326845 2 C pz + 32 -0.319583 6 C py 17 0.297541 2 C py + 39 0.291745 9 H s 29 -0.290146 6 C pz + 22 -0.212640 4 H s 50 -0.200422 11 H s - Vector 21 Occ=0.000000D+00 E= 1.831942D-01 - MO Center= -2.0D-01, -8.7D-01, 5.8D-03, r^2= 5.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.183330D-01 + MO Center= -2.3D-01, 6.7D-02, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.795561 1 C s 30 -1.513208 6 C s - 24 -0.901955 5 H s 20 -0.859342 3 H s - 39 0.749593 9 H s 22 -0.707536 4 H s - 35 0.707094 7 H s 37 0.707788 8 H s - 16 0.285201 2 C px 31 -0.260779 6 C px + 6 1.242191 1 C s 45 1.221282 10 C s + 22 -0.667125 4 H s 39 -0.652682 9 H s + 52 -0.647290 12 H s 24 -0.639119 5 H s + 30 0.639030 6 C s 50 -0.641869 11 H s + 20 -0.630223 3 H s 37 -0.534847 8 H s - Vector 22 Occ=0.000000D+00 E= 1.908404D-01 - MO Center= 6.6D-02, -2.9D-01, -1.8D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.556281D-01 + MO Center= -3.8D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.985932 10 C s 39 0.929034 9 H s - 33 0.874351 6 C pz 35 -0.747351 7 H s - 20 0.727024 3 H s 9 0.719904 1 C pz - 24 -0.704148 5 H s 52 -0.636589 12 H s - 50 -0.608234 11 H s 30 -0.519349 6 C s + 52 0.863819 12 H s 46 -0.799264 10 C px + 24 0.779332 5 H s 50 -0.679735 11 H s + 39 -0.654263 9 H s 22 -0.599055 4 H s + 37 0.564925 8 H s 8 0.481865 1 C py + 20 -0.476455 3 H s 30 -0.441178 6 C s - Vector 23 Occ=0.000000D+00 E= 1.993919D-01 - MO Center= 8.6D-02, 4.8D-01, 1.7D-01, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.684979D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.543389 10 C s 50 -0.928562 11 H s - 30 -0.870074 6 C s 52 -0.868230 12 H s - 37 0.698064 8 H s 24 0.650064 5 H s - 9 -0.628062 1 C pz 35 0.606238 7 H s - 6 -0.569411 1 C s 33 -0.528404 6 C pz + 35 1.029610 7 H s 37 -0.909573 8 H s + 24 0.703870 5 H s 32 0.680232 6 C py + 8 0.609743 1 C py 52 -0.467965 12 H s + 22 -0.411878 4 H s 50 0.402370 11 H s + 6 0.393211 1 C s 46 0.386249 10 C px - Vector 24 Occ=0.000000D+00 E= 2.086461D-01 - MO Center= -1.1D-01, -1.1D+00, -1.6D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.834431D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.118588 3 H s 39 -1.029742 9 H s - 9 0.965810 1 C pz 35 0.951831 7 H s - 33 -0.946257 6 C pz 24 -0.846808 5 H s - 15 0.315714 2 C s 5 0.248597 1 C pz - 30 -0.245279 6 C s 37 0.241560 8 H s + 6 1.777380 1 C s 45 -1.545290 10 C s + 20 -0.846842 3 H s 22 -0.837278 4 H s + 39 0.790712 9 H s 24 -0.762875 5 H s + 50 0.710898 11 H s 52 0.700674 12 H s + 7 -0.303354 1 C px 47 -0.235773 10 C py - Vector 25 Occ=0.000000D+00 E= 2.355037D-01 - MO Center= -8.9D-02, 2.5D-01, 1.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.902813D-01 + MO Center= 1.1D-01, -9.3D-02, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.093797 4 H s 37 -0.990840 8 H s - 32 0.873360 6 C py 8 -0.854316 1 C py - 50 -0.839238 11 H s 52 0.674337 12 H s - 46 -0.627176 10 C px 24 -0.601308 5 H s - 30 0.603926 6 C s 35 0.577911 7 H s + 30 1.125145 6 C s 39 0.885013 9 H s + 37 -0.737578 8 H s 20 0.674341 3 H s + 35 -0.671597 7 H s 50 -0.658825 11 H s + 22 -0.642204 4 H s 45 -0.617740 10 C s + 48 0.586916 10 C pz 8 0.516461 1 C py - Vector 26 Occ=0.000000D+00 E= 2.560380D-01 - MO Center= -7.5D-02, -3.4D-01, -7.8D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.998198D-01 + MO Center= 1.9D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.868580 2 C s 30 -1.096536 6 C s - 6 -1.088198 1 C s 31 1.084164 6 C px - 7 -0.981199 1 C px 45 -0.740325 10 C s - 17 -0.698716 2 C py 8 -0.564859 1 C py - 47 0.370979 10 C py 39 0.357592 9 H s + 30 1.428809 6 C s 35 -0.878316 7 H s + 45 -0.779132 10 C s 37 -0.768358 8 H s + 22 0.736964 4 H s 9 -0.687896 1 C pz + 20 -0.663131 3 H s 50 0.625359 11 H s + 52 0.625379 12 H s 6 -0.526239 1 C s - Vector 27 Occ=0.000000D+00 E= 3.448788D-01 - MO Center= 9.4D-02, 2.3D-01, 1.1D-02, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.075899D-01 + MO Center= -8.2D-01, 3.1D-01, -5.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.365694 2 C px 46 -1.498436 10 C px - 30 -1.236103 6 C s 52 1.153617 12 H s - 6 1.136438 1 C s 50 -1.105651 11 H s - 7 0.965813 1 C px 31 0.963914 6 C px - 32 -0.950499 6 C py 8 0.919385 1 C py + 20 1.059614 3 H s 39 -1.030984 9 H s + 50 1.006176 11 H s 22 -0.839242 4 H s + 9 0.832239 1 C pz 48 -0.807995 10 C pz + 47 -0.529194 10 C py 8 0.328417 1 C py + 45 -0.266791 10 C s 52 0.261158 12 H s - Vector 28 Occ=0.000000D+00 E= 4.343813D-01 - MO Center= 5.3D-02, 1.2D+00, 2.7D-03, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354373D-01 + MO Center= 2.1D-01, -1.8D-01, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.109790 2 C py 45 -2.930235 10 C s - 47 2.874624 10 C py 15 2.340247 2 C s - 31 -0.899940 6 C px 7 0.849939 1 C px - 37 0.650306 8 H s 22 0.604210 4 H s - 6 0.457004 1 C s 8 -0.434095 1 C py + 24 1.064610 5 H s 52 -1.013149 12 H s + 35 -0.818194 7 H s 46 0.820326 10 C px + 37 0.691085 8 H s 8 0.678921 1 C py + 22 -0.609102 4 H s 45 0.575090 10 C s + 50 0.570178 11 H s 32 -0.479282 6 C py - Vector 29 Occ=0.000000D+00 E= 6.496878D-01 - MO Center= -2.8D-02, -5.7D-01, 2.2D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.551807D-01 + MO Center= -2.5D-01, -3.5D-02, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.623490 6 C px 8 0.497736 1 C py - 7 -0.487054 1 C px 27 -0.465747 6 C px - 3 0.432239 1 C px 21 -0.361510 4 H s - 36 -0.357346 8 H s 15 0.328708 2 C s - 43 0.329072 10 C py 32 0.310803 6 C py + 15 2.868383 2 C s 6 -1.109463 1 C s + 45 -1.080023 10 C s 7 -0.998389 1 C px + 47 0.975437 10 C py 30 -0.735184 6 C s + 16 -0.607342 2 C px 8 -0.533792 1 C py + 48 -0.376554 10 C pz 46 0.367057 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.453738D-01 + MO Center= 2.9D-01, -1.4D-01, 9.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.789762 2 C py 16 1.350655 2 C px + 7 1.276956 1 C px 32 -1.213109 6 C py + 45 -1.210467 10 C s 37 1.151381 8 H s + 47 1.139382 10 C py 6 1.123850 1 C s + 35 -1.096720 7 H s 18 -0.770571 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332879D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922703 6 C s 16 -2.593238 2 C px + 31 -2.435199 6 C px 15 -2.327905 2 C s + 17 1.274202 2 C py 32 1.169988 6 C py + 18 -1.152209 2 C pz 33 -0.984703 6 C pz + 8 -0.853504 1 C py 46 0.816560 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.502926D-01 + MO Center= -4.0D-01, 9.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587020 10 C px 8 0.569965 1 C py + 42 0.460207 10 C px 4 -0.452432 1 C py + 9 -0.370222 1 C pz 23 0.365708 5 H s + 51 0.355160 12 H s 47 -0.346794 10 C py + 15 -0.307232 2 C s 27 -0.302368 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898111D-01 + MO Center= -3.6D-01, -5.6D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.069736 1 C px 3 -0.702487 1 C px + 16 0.632227 2 C px 32 -0.563112 6 C py + 46 -0.447390 10 C px 31 -0.410361 6 C px + 6 0.358018 1 C s 48 -0.352361 10 C pz + 27 0.319476 6 C px 15 -0.294823 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.049254D-01 + MO Center= 4.0D-01, -5.0D-02, 4.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.822712 10 C py 29 -0.604809 6 C pz + 9 0.571602 1 C pz 33 0.552028 6 C pz + 43 -0.447145 10 C py 14 -0.386914 2 C pz + 17 0.382599 2 C py 16 -0.322465 2 C px + 49 -0.282830 11 H s 5 -0.274169 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.175767D-01 + MO Center= 1.7D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.707635 2 C px 47 -0.701081 10 C py + 48 0.651957 10 C pz 8 0.610491 1 C py + 15 -0.578058 2 C s 43 0.504452 10 C py + 7 0.494265 1 C px 44 -0.480809 10 C pz + 30 -0.435911 6 C s 18 0.414714 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675592D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925607 10 C pz 9 -0.744938 1 C pz + 47 0.604992 10 C py 44 -0.583113 10 C pz + 8 -0.578756 1 C py 5 0.459088 1 C pz + 19 -0.342818 3 H s 38 0.341528 9 H s + 4 0.319464 1 C py 21 0.310095 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.155203D-01 + MO Center= 6.0D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.694094 6 C pz 29 -0.613331 6 C pz + 17 -0.567131 2 C py 32 0.536716 6 C py + 16 0.519643 2 C px 30 -0.494211 6 C s + 28 -0.476876 6 C py 48 -0.454297 10 C pz + 14 0.323934 2 C pz 9 -0.321596 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.427780D-01 + MO Center= 3.8D-01, -7.1D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.814747 2 C px 17 0.763191 2 C py + 13 -0.644550 2 C py 47 0.635760 10 C py + 30 -0.542255 6 C s 8 0.515791 1 C py + 34 0.474786 7 H s 48 -0.458360 10 C pz + 9 -0.391299 1 C pz 51 -0.376541 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522927D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.648381 1 C px 36 -0.645339 8 H s + 12 -0.586165 2 C px 31 0.494633 6 C px + 17 0.469687 2 C py 30 0.462881 6 C s + 16 0.458356 2 C px 34 -0.436823 7 H s + 27 -0.412011 6 C px 46 0.345701 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.820961D-01 + MO Center= -9.7D-02, -3.2D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.545844 2 C pz 9 -1.016484 1 C pz + 16 1.019924 2 C px 30 -0.957257 6 C s + 45 0.741856 10 C s 46 -0.707471 10 C px + 14 -0.629356 2 C pz 6 0.577091 1 C s + 17 -0.534956 2 C py 7 -0.484352 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.330953D-01 + MO Center= -1.8D-01, -2.6D-02, -8.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.195799 1 C py 16 1.181791 2 C px + 17 -1.096980 2 C py 48 0.994887 10 C pz + 30 -0.883782 6 C s 46 -0.829602 10 C px + 9 0.725049 1 C pz 22 -0.711085 4 H s + 47 0.714332 10 C py 50 -0.705222 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.761751D-01 + MO Center= -6.5D-01, 2.3D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915225 2 C px 30 -0.809780 6 C s + 18 0.686249 2 C pz 20 -0.549906 3 H s + 9 -0.538555 1 C pz 19 0.533442 3 H s + 8 0.520944 1 C py 17 -0.496344 2 C py + 38 0.484052 9 H s 21 0.475231 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.935713D-01 + MO Center= 1.9D-01, 8.4D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.425901 10 C px 17 -1.019440 2 C py + 16 -0.925218 2 C px 52 -0.895636 12 H s + 6 -0.781028 1 C s 8 0.767416 1 C py + 9 -0.771078 1 C pz 24 0.706344 5 H s + 37 -0.696311 8 H s 42 -0.682696 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042243D+00 + MO Center= -6.1D-01, -3.5D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.828638 3 H s 18 0.697538 2 C pz + 19 -0.635402 3 H s 50 -0.532426 11 H s + 39 0.528147 9 H s 37 -0.520610 8 H s + 21 0.515618 4 H s 22 -0.484156 4 H s + 49 0.486550 11 H s 31 0.477861 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056069D+00 + MO Center= 6.5D-01, -4.6D-01, 4.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386063 6 C py 35 1.231430 7 H s + 37 -1.227877 8 H s 31 0.885846 6 C px + 46 -0.790178 10 C px 22 0.761410 4 H s + 28 -0.684311 6 C py 8 -0.595776 1 C py + 52 0.552368 12 H s 33 -0.544386 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.083934D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.129240 9 H s 20 -0.911890 3 H s + 50 -0.748830 11 H s 38 -0.740772 9 H s + 22 0.685046 4 H s 19 0.546733 3 H s + 48 0.490049 10 C pz 9 -0.455556 1 C pz + 49 0.435430 11 H s 44 -0.424320 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088148D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816525 5 H s 24 -0.616394 5 H s + 32 -0.599408 6 C py 51 -0.575602 12 H s + 46 0.508844 10 C px 31 -0.496114 6 C px + 49 0.481444 11 H s 21 -0.470205 4 H s + 22 0.454379 4 H s 50 -0.427730 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115792D+00 + MO Center= 1.3D-01, -1.9D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.021474 5 H s 51 -0.753703 12 H s + 52 0.752932 12 H s 23 -0.716340 5 H s + 35 -0.619269 7 H s 30 0.545425 6 C s + 37 -0.527852 8 H s 6 -0.500154 1 C s + 31 0.499998 6 C px 16 -0.372463 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147254D+00 + MO Center= -1.4D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.023837 10 C py 52 -0.960423 12 H s + 17 0.684980 2 C py 6 -0.610108 1 C s + 24 0.603926 5 H s 46 0.593581 10 C px + 50 -0.595853 11 H s 16 -0.581903 2 C px + 31 -0.541954 6 C px 8 0.529468 1 C py + + Vector 47 Occ=0.000000D+00 E= 1.164309D+00 + MO Center= 8.5D-03, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.622509 2 C px 30 -1.589604 6 C s + 31 1.381343 6 C px 17 -1.292005 2 C py + 18 1.144489 2 C pz 45 0.855716 10 C s + 8 0.773591 1 C py 35 -0.725251 7 H s + 15 0.640505 2 C s 12 -0.636931 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.428961D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.332553 6 C s 26 -1.261944 6 C s + 11 -0.926780 2 C s 15 0.882502 2 C s + 16 -0.846260 2 C px 37 -0.627858 8 H s + 35 -0.600508 7 H s 2 -0.548921 1 C s + 45 0.544721 10 C s 41 -0.529020 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516523D+00 + MO Center= 6.6D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.090531 2 C py 32 -2.266210 6 C py + 16 2.240947 2 C px 45 -1.598139 10 C s + 31 -1.440897 6 C px 18 -1.343381 2 C pz + 6 1.306494 1 C s 33 1.039116 6 C pz + 7 0.824882 1 C px 35 -0.821604 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752732D+00 + MO Center= 4.3D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.630396 6 C s 6 -2.187357 1 C s + 16 -1.827669 2 C px 45 -1.767966 10 C s + 15 -1.648965 2 C s 26 -1.284532 6 C s + 2 0.983050 1 C s 41 0.971204 10 C s + 31 -0.832497 6 C px 32 0.730545 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904157D+00 + MO Center= 1.4D-01, -6.1D-03, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.095382 2 C s 45 -2.931596 10 C s + 30 -2.378050 6 C s 6 -2.265542 1 C s + 11 -1.650800 2 C s 41 1.037448 10 C s + 2 0.789949 1 C s 31 0.641761 6 C px + 47 0.559322 10 C py 7 -0.548871 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.043980D+00 + MO Center= -5.8D-01, 8.4D-02, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.257283 1 C s 45 -3.850545 10 C s + 17 2.183047 2 C py 16 1.650031 2 C px + 2 -1.554371 1 C s 41 1.440597 10 C s + 18 -0.874749 2 C pz 7 0.795520 1 C px + 32 -0.796360 6 C py 47 0.760361 10 C py center of mass -------------- - x = -0.00761944 y = 0.06737633 z = 0.04156890 + x = 0.16205953 y = -0.23535594 z = 0.10862371 moments of inertia (a.u.) ------------------ - 197.886459770883 -4.560418311370 16.884236632121 - -4.560418311370 213.535696893084 0.533335128939 - 16.884236632121 0.533335128939 384.801522472691 + 209.344611664534 -23.035601904667 -22.039174988220 + -23.035601904667 248.394565447506 74.752271458375 + -22.039174988220 74.752271458375 340.372224794675 Multipole analysis of the density --------------------------------- @@ -62542,19 +158492,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.023781 0.162441 0.162441 -0.348664 - 1 0 1 0 -0.191662 -0.496784 -0.496784 0.801906 - 1 0 0 1 -0.031439 -0.575309 -0.575309 1.119178 + 1 1 0 0 -0.159417 -2.114938 -2.114938 4.070458 + 1 0 1 0 0.045999 3.577650 3.577650 -7.109301 + 1 0 0 1 -0.113051 -1.409145 -1.409145 2.705239 - 2 2 0 0 -18.898221 -75.043335 -75.043335 131.188450 - 2 1 1 0 0.173340 -1.466055 -1.466055 3.105449 - 2 1 0 1 -0.094924 5.312292 5.312292 -10.719508 - 2 0 2 0 -19.413169 -69.050732 -69.050732 118.688295 - 2 0 1 1 -0.102793 0.121680 0.121680 -0.346154 - 2 0 0 2 -20.710236 -16.681594 -16.681594 12.652953 + 2 2 0 0 -19.121719 -71.350541 -71.350541 123.579362 + 2 1 1 0 0.363975 -7.118545 -7.118545 14.601066 + 2 1 0 1 0.060923 -6.699466 -6.699466 13.459855 + 2 0 2 0 -19.440551 -60.142988 -60.142988 100.845426 + 2 0 1 1 -0.574877 23.490375 23.490375 -47.555627 + 2 0 0 2 -20.490496 -30.794094 -30.794094 41.097691 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -62575,27 +158586,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.443826 -1.227554 0.245893 0.001058 -0.001600 -0.001998 - 2 C -0.005757 0.265341 0.128533 0.001309 -0.002846 -0.002364 - 3 H -2.769428 -2.282738 -1.517580 -0.002124 -0.001482 -0.000504 - 4 H -4.046680 0.031399 0.548979 0.003067 -0.000375 -0.000667 - 5 H -2.377871 -2.618747 1.778208 0.000449 0.000287 -0.001468 - 6 C 2.332779 -1.307916 -0.181651 0.001067 -0.002860 0.001685 - 7 H 2.498878 -2.726768 1.332736 0.001646 0.003665 0.010037 - 8 H 4.059063 -0.172392 -0.187252 0.000752 -0.001695 0.000495 - 9 H 2.027474 -2.059177 -2.082797 -0.012937 0.018143 -0.000788 - 10 C 0.104075 2.768884 0.009226 0.001599 -0.003982 -0.006594 - 11 H -1.571292 3.912322 0.212636 0.003259 -0.004826 0.002829 - 12 H 1.907562 3.725479 -0.177761 0.000855 -0.002430 -0.000662 + 1 C -2.260656 -1.549326 0.361397 -0.000041 0.000835 -0.002033 + 2 C 0.303729 -0.282303 0.272285 -0.000780 0.001292 -0.001112 + 3 H -2.891287 -2.080581 -1.549870 -0.001954 -0.001009 -0.000902 + 4 H -3.693203 -0.264215 1.130914 0.000092 0.000026 -0.001275 + 5 H -2.191601 -3.256039 1.516255 0.001417 0.001788 -0.001321 + 6 C 2.418699 -1.314273 1.149722 -0.000478 0.000354 -0.005455 + 7 H 2.403895 -3.085991 2.163214 -0.002133 0.004171 -0.000670 + 8 H 4.216795 -0.357926 0.904709 -0.001089 0.001594 -0.002320 + 9 H 0.023541 1.473193 -3.150096 0.005309 -0.014541 0.006563 + 10 C 0.375306 2.133021 -1.218429 -0.000871 0.001481 0.002021 + 11 H -1.046787 3.490269 -0.545813 0.001287 0.002658 0.006677 + 12 H 2.226637 3.049278 -1.153919 -0.000760 0.001351 -0.000173 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 2 energy= -156.367552 + string: finished bead 2 energy= -156.369456 string: running bead 3 NWChem DFT Module @@ -62605,6 +158616,16 @@ string: finished bead 2 energy= -156.367552 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -62621,9 +158642,9 @@ string: finished bead 2 energy= -156.367552 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -62652,7 +158673,7 @@ string: finished bead 2 energy= -156.367552 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -62664,331 +158685,570 @@ string: finished bead 2 energy= -156.367552 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 436.6 - Time prior to 1st pass: 436.6 + Time after variat. SCF: 107.7 + Time prior to 1st pass: 107.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.935D+05 #integrals = 8.805D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 31.999964426982 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3468539338 -2.77D+02 1.17D-04 2.30D-05 437.3 - Grid integrated density: 31.999964435811 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3468576571 -3.72D-06 4.37D-05 2.29D-06 437.6 - Grid integrated density: 31.999964435480 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3468576895 -3.24D-08 2.17D-05 2.17D-06 437.9 - Grid integrated density: 31.999964435179 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3468579601 -2.71D-07 4.40D-06 8.22D-08 438.2 - Grid integrated density: 31.999964435081 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3468579702 -1.00D-08 1.11D-06 3.74D-09 438.5 - Grid integrated density: 31.999964435125 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3468579707 -5.40D-10 2.15D-07 7.13D-11 438.8 - Grid integrated density: 31.999964435100 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3468579707 -1.07D-11 9.98D-08 9.33D-12 439.1 + d= 0,ls=0.0,diis 1 -156.3713926682 -2.76D+02 1.12D-04 2.62D-05 107.7 + d= 0,ls=0.0,diis 2 -156.3713975665 -4.90D-06 3.69D-05 1.84D-06 107.8 + d= 0,ls=0.0,diis 3 -156.3713975204 4.62D-08 2.32D-05 2.35D-06 107.8 + d= 0,ls=0.0,diis 4 -156.3713978121 -2.92D-07 4.89D-06 1.19D-07 107.9 - Total DFT energy = -156.346857970703 - One electron energy = -447.218384335854 - Coulomb energy = 194.886925983310 - Exchange-Corr. energy = -24.609558023021 - Nuclear repulsion energy = 120.594158404862 + Total DFT energy = -156.371397812055 + One electron energy = -445.414106964719 + Coulomb energy = 193.980262079655 + Exchange-Corr. energy = -24.600585384845 + Nuclear repulsion energy = 119.663032457855 - Numeric. integr. density = 31.999964435100 + Numeric. integr. density = 31.999993119907 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009377D+01 - MO Center= 5.0D-02, 1.5D+00, -2.1D-02, r^2= 3.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.012804D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985323 10 C s + 10 0.985448 2 C s 11 0.110127 2 C s + 15 -0.095753 2 C s 30 0.033344 6 C s - Vector 5 Occ=2.000000D+00 E=-8.147968D-01 - MO Center= 7.6D-02, 4.8D-02, 1.2D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011334D+01 + MO Center= -1.2D+00, -7.9D-01, 1.8D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.343508 2 C s 30 0.255235 6 C s - 6 0.210903 1 C s 45 0.181734 10 C s - 11 0.168303 2 C s 10 -0.163520 2 C s + 1 0.979641 1 C s 40 -0.113044 10 C s + 2 0.112100 1 C s 6 -0.095164 1 C s - Vector 6 Occ=2.000000D+00 E=-6.938732D-01 - MO Center= -5.1D-01, -5.2D-01, 6.8D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011102D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.542427 1 C s 30 -0.350728 6 C s - 1 -0.176852 1 C s 2 0.167050 1 C s + 40 0.979520 10 C s 1 0.111786 1 C s + 41 0.111615 10 C s 45 -0.092978 10 C s - Vector 7 Occ=2.000000D+00 E=-6.770315D-01 - MO Center= 3.1D-01, 4.5D-01, 2.3D-03, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.009990D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.415617 10 C s 30 0.384102 6 C s - 13 -0.200458 2 C py 41 -0.172455 10 C s - 40 0.165037 10 C s + 25 0.985128 6 C s 26 0.106528 6 C s + 30 -0.081337 6 C s 15 0.025441 2 C s - Vector 8 Occ=2.000000D+00 E=-5.162846D-01 - MO Center= 1.1D-01, 3.5D-01, 5.3D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.054111D-01 + MO Center= 1.2D-01, -1.2D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.475103 2 C s 45 -0.270227 10 C s - 30 -0.225474 6 C s 43 -0.198058 10 C py - 6 -0.187065 1 C s 27 -0.159822 6 C px - 3 0.150802 1 C px + 15 0.333092 2 C s 45 0.243935 10 C s + 6 0.234098 1 C s 30 0.195938 6 C s + 11 0.171400 2 C s 10 -0.162330 2 C s + 26 0.112520 6 C s 25 -0.101857 6 C s + 40 -0.102286 10 C s 41 0.101500 10 C s - Vector 9 Occ=2.000000D+00 E=-4.585184D-01 - MO Center= 3.0D-01, -1.9D-01, 1.3D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.908422D-01 + MO Center= -5.5D-01, -5.1D-02, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.200411 6 C pz 42 -0.181757 10 C px - 34 0.162561 7 H s 33 0.151287 6 C pz + 6 0.501127 1 C s 45 -0.417735 10 C s + 1 -0.164038 1 C s 2 0.155114 1 C s + 40 0.136415 10 C s 41 -0.128290 10 C s + 13 -0.100715 2 C py 23 0.099596 5 H s + 12 -0.097948 2 C px 19 0.092884 3 H s - Vector 10 Occ=2.000000D+00 E=-4.451662D-01 - MO Center= 9.0D-04, 3.3D-01, 5.9D-02, r^2= 3.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.787781D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.238124 10 C py 13 0.227973 2 C py - 3 -0.187302 1 C px 27 0.178935 6 C px - 17 0.164096 2 C py 45 -0.160526 10 C s + 30 0.415134 6 C s 45 -0.347431 10 C s + 6 -0.225008 1 C s 26 0.172492 6 C s + 25 -0.163863 6 C s 12 0.153184 2 C px + 40 0.113196 10 C s 41 -0.108368 10 C s + 34 0.096702 7 H s 13 -0.093694 2 C py - Vector 11 Occ=2.000000D+00 E=-4.392731D-01 - MO Center= -4.6D-02, -2.6D-02, -1.2D-02, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-5.194256D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.207295 10 C px 29 0.196542 6 C pz - 4 -0.150211 1 C py + 15 0.467666 2 C s 30 -0.281442 6 C s + 45 -0.192424 10 C s 6 -0.187003 1 C s + 27 -0.179148 6 C px 3 0.144095 1 C px + 43 -0.141597 10 C py 11 0.138221 2 C s + 10 -0.134380 2 C s 34 -0.125243 7 H s - Vector 12 Occ=2.000000D+00 E=-3.930095D-01 - MO Center= -6.4D-01, -7.9D-01, -8.3D-02, r^2= 2.7D+00 + Vector 9 Occ=2.000000D+00 E=-4.517674D-01 + MO Center= 4.6D-01, -3.0D-01, 2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.321542 1 C pz 9 0.256086 1 C pz - 19 -0.216316 3 H s 20 -0.201303 3 H s - 29 -0.192863 6 C pz 33 -0.161924 6 C pz + 28 0.227374 6 C py 3 -0.170913 1 C px + 34 -0.157758 7 H s 13 0.145146 2 C py + 32 0.144737 6 C py 12 0.136645 2 C px + 36 0.133165 8 H s 42 0.127491 10 C px + 35 -0.126197 7 H s 27 0.117969 6 C px - Vector 13 Occ=2.000000D+00 E=-3.721412D-01 - MO Center= -6.0D-01, 3.3D-02, 1.8D-01, r^2= 3.5D+00 + Vector 10 Occ=2.000000D+00 E=-4.441892D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.287486 1 C py 8 0.227202 1 C py - 42 0.197219 10 C px 21 0.177823 4 H s - 23 -0.167438 5 H s 24 -0.165574 5 H s - 22 0.162622 4 H s 51 0.156108 12 H s - 52 0.155974 12 H s + 27 0.196893 6 C px 4 0.194398 1 C py + 42 -0.177201 10 C px 12 -0.175813 2 C px + 23 -0.153590 5 H s 51 -0.146972 12 H s + 8 0.138958 1 C py 30 0.131604 6 C s + 43 -0.131984 10 C py 46 -0.130454 10 C px - Vector 14 Occ=2.000000D+00 E=-3.519505D-01 - MO Center= 5.7D-01, -3.4D-01, 6.5D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.333616D-01 + MO Center= -4.8D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.222118 6 C py 3 0.219396 1 C px - 37 0.215947 8 H s 36 0.201347 8 H s - 13 -0.193233 2 C py 32 0.182642 6 C py - 27 0.174327 6 C px 7 0.165741 1 C px - 43 0.161001 10 C py + 44 0.223204 10 C pz 5 0.184394 1 C pz + 48 0.162760 10 C pz 38 -0.160410 9 H s + 39 -0.144507 9 H s 4 0.135893 1 C py + 9 0.134850 1 C pz 43 0.134040 10 C py + 49 0.129696 11 H s 21 0.128291 4 H s - Vector 15 Occ=2.000000D+00 E=-3.264509D-01 - MO Center= 2.4D-01, 1.6D-01, 7.4D-03, r^2= 3.0D+00 + Vector 12 Occ=2.000000D+00 E=-3.861620D-01 + MO Center= -7.9D-01, 8.6D-02, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.264773 2 C px 28 0.231530 6 C py - 16 0.195341 2 C px 32 0.182995 6 C py - 27 -0.177077 6 C px 50 0.174518 11 H s - 3 -0.163879 1 C px 42 -0.159815 10 C px - 49 0.152720 11 H s + 5 0.264859 1 C pz 9 0.211757 1 C pz + 44 -0.205759 10 C pz 19 -0.184323 3 H s + 20 -0.169245 3 H s 48 -0.163975 10 C pz + 38 0.160064 9 H s 43 -0.153591 10 C py + 21 0.150892 4 H s 49 -0.142787 11 H s - Vector 16 Occ=2.000000D+00 E=-2.352786D-01 - MO Center= 4.7D-02, 6.7D-01, -2.3D-02, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.696659D-01 + MO Center= -2.6D-01, -4.7D-01, 2.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.374753 10 C pz 44 0.346517 10 C pz - 18 0.318482 2 C pz 14 0.301340 2 C pz + 4 0.210632 1 C py 23 -0.195431 5 H s + 24 -0.183910 5 H s 27 -0.178580 6 C px + 8 0.170213 1 C py 42 0.169813 10 C px + 3 -0.149252 1 C px 5 -0.144871 1 C pz + 36 -0.139858 8 H s 37 -0.137038 8 H s - Vector 17 Occ=0.000000D+00 E= 3.795349D-02 - MO Center= -6.5D-02, 5.7D-01, -1.2D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.626275D-01 + MO Center= 1.9D-01, 4.4D-01, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.646839 2 C pz 48 -0.628549 10 C pz - 20 0.411930 3 H s 14 0.377893 2 C pz - 44 -0.324847 10 C pz 39 0.309264 9 H s - 24 -0.160394 5 H s 6 -0.151755 1 C s - 9 0.152067 1 C pz + 42 0.255981 10 C px 12 -0.230947 2 C px + 46 0.214028 10 C px 3 0.179004 1 C px + 27 0.168099 6 C px 51 0.167832 12 H s + 52 0.163437 12 H s 16 -0.144064 2 C px + 50 -0.144565 11 H s 7 0.137484 1 C px - Vector 18 Occ=0.000000D+00 E= 1.103125D-01 - MO Center= 3.0D-01, -6.5D-01, -1.2D-01, r^2= 5.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.339360D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.267995 6 C s 6 1.051392 1 C s - 39 -0.858219 9 H s 35 -0.734577 7 H s - 24 -0.659658 5 H s 20 -0.577361 3 H s - 45 0.513475 10 C s 37 -0.457752 8 H s - 52 -0.433657 12 H s 22 -0.427709 4 H s + 13 0.242655 2 C py 43 -0.215152 10 C py + 3 -0.186012 1 C px 17 0.167230 2 C py + 47 -0.166004 10 C py 4 -0.159403 1 C py + 35 0.160065 7 H s 44 0.156428 10 C pz + 28 -0.151024 6 C py 37 -0.147527 8 H s - Vector 19 Occ=0.000000D+00 E= 1.470704D-01 - MO Center= 3.4D-01, 6.0D-02, 2.6D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.410749D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.936190 4 H s 37 0.928783 8 H s - 32 -0.652438 6 C py 52 0.641575 12 H s - 39 -0.632099 9 H s 6 -0.611389 1 C s - 35 -0.566045 7 H s 45 -0.521715 10 C s - 31 -0.484986 6 C px 47 -0.477961 10 C py + 33 0.331665 6 C pz 29 0.305353 6 C pz + 18 0.277868 2 C pz 14 0.268596 2 C pz + 32 0.180015 6 C py 28 0.168991 6 C py + 13 0.145015 2 C py 17 0.142374 2 C py + 39 0.131974 9 H s 20 0.128325 3 H s - Vector 20 Occ=0.000000D+00 E= 1.695801D-01 - MO Center= -2.5D-01, 7.3D-01, 1.4D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.653924D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.026650 11 H s 52 -0.892869 12 H s - 22 0.848878 4 H s 46 0.839305 10 C px - 7 0.730140 1 C px 37 -0.506508 8 H s - 31 0.446663 6 C px 35 0.416631 7 H s - 24 -0.328918 5 H s 16 0.304336 2 C px + 33 -0.555176 6 C pz 18 0.528255 2 C pz + 14 0.324292 2 C pz 20 0.324722 3 H s + 32 -0.311058 6 C py 17 0.304126 2 C py + 39 0.299758 9 H s 29 -0.293085 6 C pz + 22 -0.216687 4 H s 50 -0.202174 11 H s - Vector 21 Occ=0.000000D+00 E= 1.792346D-01 - MO Center= -2.2D-01, -1.0D+00, 8.3D-02, r^2= 4.9D+00 + Vector 18 Occ=0.000000D+00 E= 1.192598D-01 + MO Center= -2.2D-01, 5.3D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.503343 1 C s 24 -1.366784 5 H s - 30 -1.200744 6 C s 39 0.977850 9 H s - 37 0.699716 8 H s 8 -0.576550 1 C py - 20 -0.557860 3 H s 33 0.524372 6 C pz - 9 0.297465 1 C pz 16 0.213331 2 C px + 6 1.253438 1 C s 45 1.219619 10 C s + 52 -0.669760 12 H s 22 -0.664430 4 H s + 24 -0.656584 5 H s 30 0.645141 6 C s + 50 -0.638868 11 H s 20 -0.628401 3 H s + 39 -0.628433 9 H s 37 -0.543194 8 H s - Vector 22 Occ=0.000000D+00 E= 1.833597D-01 - MO Center= -1.3D-01, -4.6D-01, -1.7D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.573061D-01 + MO Center= -8.7D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.119911 1 C s 20 -1.069755 3 H s - 35 1.056568 7 H s 33 -0.800882 6 C pz - 45 -0.757308 10 C s 9 -0.620166 1 C pz - 52 0.613866 12 H s 39 -0.573171 9 H s - 22 -0.569075 4 H s 50 0.447577 11 H s + 52 0.862832 12 H s 46 -0.801560 10 C px + 24 0.750904 5 H s 50 -0.691067 11 H s + 22 -0.652962 4 H s 39 -0.637972 9 H s + 37 0.570860 8 H s 20 -0.515724 3 H s + 8 0.486666 1 C py 7 -0.437764 1 C px - Vector 23 Occ=0.000000D+00 E= 2.017392D-01 - MO Center= 4.4D-01, 7.4D-01, 1.6D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.680182D-01 + MO Center= 5.0D-01, -5.6D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.647138 10 C s 30 -1.169972 6 C s - 50 -1.010771 11 H s 52 -0.947578 12 H s - 37 0.885055 8 H s 35 0.634194 7 H s - 33 -0.495677 6 C pz 17 -0.466172 2 C py - 6 -0.454606 1 C s 24 0.433211 5 H s + 35 1.042915 7 H s 37 -0.885230 8 H s + 32 0.680047 6 C py 24 0.661533 5 H s + 8 0.581293 1 C py 6 0.464194 1 C s + 45 -0.452669 10 C s 52 -0.431944 12 H s + 22 -0.424735 4 H s 50 0.416735 11 H s - Vector 24 Occ=0.000000D+00 E= 2.110331D-01 - MO Center= -4.8D-01, -9.5D-01, -1.9D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.837888D-01 + MO Center= -6.6D-01, 6.6D-02, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.263703 3 H s 9 1.083303 1 C pz - 39 -0.820666 9 H s 35 0.802101 7 H s - 24 -0.782623 5 H s 33 -0.746345 6 C pz - 22 -0.570524 4 H s 15 0.502849 2 C s - 30 -0.490821 6 C s 37 0.376822 8 H s + 6 1.744374 1 C s 45 -1.565540 10 C s + 20 -0.835104 3 H s 24 -0.838852 5 H s + 39 0.797244 9 H s 22 -0.751657 4 H s + 50 0.721853 11 H s 52 0.710710 12 H s + 7 -0.284759 1 C px 37 0.255966 8 H s - Vector 25 Occ=0.000000D+00 E= 2.357428D-01 - MO Center= -2.1D-01, 2.5D-01, 2.2D-01, r^2= 6.0D+00 + Vector 22 Occ=0.000000D+00 E= 1.901204D-01 + MO Center= 3.4D-01, -1.9D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.076597 4 H s 50 -0.944743 11 H s - 37 -0.864571 8 H s 8 -0.857759 1 C py - 32 0.851645 6 C py 24 -0.719686 5 H s - 30 0.711420 6 C s 35 0.683322 7 H s - 46 -0.636698 10 C px 52 0.615707 12 H s + 30 1.279250 6 C s 39 0.839514 9 H s + 37 -0.823222 8 H s 35 -0.763893 7 H s + 45 -0.745266 10 C s 20 0.606202 3 H s + 22 -0.584422 4 H s 52 0.543034 12 H s + 50 -0.529422 11 H s 48 0.513531 10 C pz - Vector 26 Occ=0.000000D+00 E= 2.601818D-01 - MO Center= -1.7D-01, -3.3D-01, 2.1D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 2.003711D-01 + MO Center= -1.2D-01, -2.6D-01, 2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.867527 2 C s 6 -1.135681 1 C s - 31 1.103462 6 C px 30 -1.048702 6 C s - 7 -0.983470 1 C px 45 -0.723522 10 C s - 17 -0.710017 2 C py 8 -0.647614 1 C py - 39 0.386116 9 H s 37 -0.367782 8 H s + 30 1.283432 6 C s 22 0.830963 4 H s + 20 -0.810316 3 H s 35 -0.801926 7 H s + 9 -0.797392 1 C pz 37 -0.660347 8 H s + 45 -0.643180 10 C s 50 0.631002 11 H s + 48 -0.517899 10 C pz 52 0.517894 12 H s - Vector 27 Occ=0.000000D+00 E= 3.422139D-01 - MO Center= 1.7D-01, 2.6D-01, 1.5D-03, r^2= 4.9D+00 + Vector 24 Occ=0.000000D+00 E= 2.065477D-01 + MO Center= -7.4D-01, 4.3D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.339773 2 C px 46 -1.494957 10 C px - 30 -1.329356 6 C s 52 1.191510 12 H s - 6 1.125744 1 C s 50 -1.085509 11 H s - 31 1.021894 6 C px 7 0.919712 1 C px - 8 0.895263 1 C py 32 -0.889804 6 C py + 39 -1.061631 9 H s 50 1.062819 11 H s + 20 0.972989 3 H s 48 -0.831111 10 C pz + 22 -0.819777 4 H s 9 0.756518 1 C pz + 47 -0.571403 10 C py 8 0.345541 1 C py + 52 0.260133 12 H s 45 -0.246153 10 C s - Vector 28 Occ=0.000000D+00 E= 4.255596D-01 - MO Center= 5.7D-02, 1.2D+00, -2.0D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.353184D-01 + MO Center= 2.3D-01, -1.1D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.087465 2 C py 45 -2.972333 10 C s - 47 2.813287 10 C py 15 2.352723 2 C s - 31 -0.863734 6 C px 7 0.837296 1 C px - 37 0.629861 8 H s 22 0.543128 4 H s - 6 0.482660 1 C s 52 -0.412122 12 H s + 52 -1.044795 12 H s 24 1.034912 5 H s + 46 0.838575 10 C px 35 -0.771124 7 H s + 37 0.719357 8 H s 8 0.672289 1 C py + 22 -0.614723 4 H s 50 0.559109 11 H s + 45 0.511015 10 C s 32 -0.475194 6 C py - Vector 29 Occ=0.000000D+00 E= 6.499065D-01 - MO Center= -4.3D-02, -6.1D-01, 4.0D-02, r^2= 3.3D+00 + Vector 26 Occ=0.000000D+00 E= 2.532800D-01 + MO Center= -2.5D-01, -2.6D-02, -9.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.684904 6 C px 8 0.560372 1 C py - 27 -0.473676 6 C px 7 -0.454655 1 C px - 3 0.430055 1 C px 15 0.362633 2 C s - 21 -0.359049 4 H s 36 -0.343943 8 H s - 4 -0.310950 1 C py 43 0.311507 10 C py + 15 2.866611 2 C s 6 -1.127973 1 C s + 45 -1.059561 10 C s 7 -0.990523 1 C px + 47 0.948360 10 C py 30 -0.726515 6 C s + 16 -0.605496 2 C px 8 -0.533763 1 C py + 48 -0.420042 10 C pz 18 -0.360913 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.458234D-01 + MO Center= 2.8D-01, -1.5D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797290 2 C py 16 1.318984 2 C px + 7 1.287740 1 C px 32 -1.189359 6 C py + 45 -1.170550 10 C s 37 1.141195 8 H s + 47 1.133833 10 C py 6 1.120058 1 C s + 35 -1.089223 7 H s 18 -0.785200 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.335087D-01 + MO Center= 1.1D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.905066 6 C s 16 -2.599841 2 C px + 31 -2.422565 6 C px 15 -2.323379 2 C s + 17 1.243586 2 C py 32 1.183953 6 C py + 18 -1.167168 2 C pz 33 -1.009826 6 C pz + 8 -0.856586 1 C py 46 0.816152 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.500171D-01 + MO Center= -3.9D-01, 8.3D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.589700 10 C px 8 0.562070 1 C py + 42 0.457503 10 C px 4 -0.445968 1 C py + 9 -0.374178 1 C pz 23 0.368922 5 H s + 51 0.354223 12 H s 47 -0.320057 10 C py + 27 -0.310940 6 C px 15 -0.287562 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.902538D-01 + MO Center= -3.2D-01, -5.1D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.058398 1 C px 3 -0.691012 1 C px + 32 -0.588715 6 C py 16 0.585515 2 C px + 46 -0.453071 10 C px 31 -0.408350 6 C px + 48 -0.363811 10 C pz 6 0.337868 1 C s + 47 0.308906 10 C py 27 0.302565 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.023557D-01 + MO Center= 3.8D-01, -5.4D-02, 3.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.795975 10 C py 29 -0.594823 6 C pz + 9 0.568473 1 C pz 33 0.530086 6 C pz + 43 -0.442163 10 C py 14 -0.391806 2 C pz + 17 0.361321 2 C py 16 -0.357962 2 C px + 49 -0.282394 11 H s 5 -0.266747 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156212D-01 + MO Center= 1.6D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.713465 10 C py 16 0.707407 2 C px + 48 0.668732 10 C pz 15 -0.613500 2 C s + 8 0.608014 1 C py 7 0.504132 1 C px + 43 0.502318 10 C py 44 -0.474294 10 C pz + 30 -0.433998 6 C s 18 0.425467 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677405D-01 + MO Center= -3.5D-01, 1.3D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.909759 10 C pz 9 -0.798832 1 C pz + 8 -0.573223 1 C py 44 -0.564735 10 C pz + 47 0.554021 10 C py 5 0.480707 1 C pz + 19 -0.346306 3 H s 38 0.342109 9 H s + 4 0.331529 1 C py 21 0.307689 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.135586D-01 + MO Center= 6.5D-01, -2.9D-01, 3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.756093 6 C pz 29 -0.667363 6 C pz + 32 0.513454 6 C py 17 -0.484549 2 C py + 28 -0.456157 6 C py 16 0.424344 2 C px + 48 -0.396301 10 C pz 30 -0.371233 6 C s + 14 0.336174 2 C pz 9 -0.286733 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.425459D-01 + MO Center= 3.0D-01, -1.5D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882596 2 C py 16 0.710396 2 C px + 47 0.698046 10 C py 13 -0.644961 2 C py + 48 -0.511365 10 C pz 8 0.504648 1 C py + 34 0.481872 7 H s 7 0.471324 1 C px + 30 -0.383144 6 C s 51 -0.359582 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.513985D-01 + MO Center= 9.6D-01, -5.3D-01, 5.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650684 8 H s 7 0.643897 1 C px + 12 -0.558958 2 C px 31 0.540858 6 C px + 30 0.504863 6 C s 34 -0.464756 7 H s + 27 -0.435976 6 C px 17 0.430331 2 C py + 16 0.387456 2 C px 46 0.368129 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.872116D-01 + MO Center= -7.5D-02, -1.7D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.528662 2 C pz 16 1.207243 2 C px + 30 -1.073892 6 C s 9 -1.052442 1 C pz + 46 -0.762320 10 C px 45 0.740590 10 C s + 6 0.644665 1 C s 14 -0.594316 2 C pz + 48 -0.496090 10 C pz 20 -0.474584 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.345950D-01 + MO Center= -1.7D-01, -1.6D-02, -8.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.196096 2 C px 8 1.179490 1 C py + 17 -1.060412 2 C py 48 0.966016 10 C pz + 30 -0.879646 6 C s 46 -0.866697 10 C px + 9 0.735106 1 C pz 22 -0.713736 4 H s + 50 -0.709316 11 H s 47 0.704186 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.749893D-01 + MO Center= -6.1D-01, 8.1D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943463 2 C px 30 -0.800788 6 C s + 18 0.633903 2 C pz 19 0.519387 3 H s + 8 0.500364 1 C py 38 0.493465 9 H s + 17 -0.484372 2 C py 20 -0.481659 3 H s + 21 0.479785 4 H s 49 0.462083 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.944299D-01 + MO Center= 1.7D-01, 6.0D-04, -4.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.382697 10 C px 17 -1.031676 2 C py + 16 -0.876258 2 C px 52 -0.857887 12 H s + 8 0.814029 1 C py 9 -0.773480 1 C pz + 6 -0.759627 1 C s 24 0.736835 5 H s + 37 -0.700844 8 H s 35 0.683181 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042438D+00 + MO Center= -5.9D-01, 2.8D-02, -3.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.799985 3 H s 18 0.695720 2 C pz + 19 -0.619549 3 H s 39 0.568747 9 H s + 50 -0.563098 11 H s 21 0.507063 4 H s + 38 -0.505870 9 H s 49 0.497206 11 H s + 37 -0.485756 8 H s 22 -0.477789 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054901D+00 + MO Center= 6.8D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.398055 6 C py 35 1.247036 7 H s + 37 -1.218265 8 H s 31 0.861154 6 C px + 46 -0.784563 10 C px 22 0.736995 4 H s + 28 -0.693312 6 C py 8 -0.587942 1 C py + 52 0.552788 12 H s 33 -0.546541 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.081426D+00 + MO Center= -6.7D-01, 3.4D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.106000 9 H s 20 -0.962982 3 H s + 50 -0.823226 11 H s 22 0.758215 4 H s + 38 -0.714662 9 H s 19 0.573458 3 H s + 9 -0.523433 1 C pz 48 0.515032 10 C pz + 49 0.487453 11 H s 44 -0.434862 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088884D+00 + MO Center= -3.3D-01, -2.7D-01, 1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.841390 5 H s 24 -0.645003 5 H s + 51 -0.622236 12 H s 32 -0.611974 6 C py + 31 -0.501304 6 C px 46 0.501327 10 C px + 17 -0.454819 2 C py 49 0.424453 11 H s + 16 -0.416366 2 C px 21 -0.400538 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114441D+00 + MO Center= 3.1D-01, -9.2D-02, 9.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.952289 5 H s 52 0.854849 12 H s + 51 -0.797388 12 H s 23 -0.683731 5 H s + 35 -0.626232 7 H s 37 -0.599051 8 H s + 31 0.584959 6 C px 30 0.480205 6 C s + 6 -0.453320 1 C s 27 -0.388746 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148372D+00 + MO Center= -4.4D-01, 4.4D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.929210 10 C py 52 -0.917240 12 H s + 24 0.693945 5 H s 8 0.676064 1 C py + 46 0.605245 10 C px 6 -0.581287 1 C s + 50 -0.576072 11 H s 49 0.517709 11 H s + 38 0.514092 9 H s 39 -0.470475 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.165393D+00 + MO Center= 1.2D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.703088 2 C px 30 -1.639630 6 C s + 31 1.415508 6 C px 17 -1.367319 2 C py + 18 1.228946 2 C pz 45 0.780401 10 C s + 35 -0.737938 7 H s 8 0.685184 1 C py + 37 -0.680366 8 H s 15 0.676002 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427180D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.315071 6 C s 26 -1.256875 6 C s + 11 -0.927041 2 C s 15 0.890709 2 C s + 16 -0.830932 2 C px 37 -0.624575 8 H s + 35 -0.597061 7 H s 45 0.547447 10 C s + 2 -0.544438 1 C s 41 -0.538003 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514573D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088410 2 C py 32 -2.255807 6 C py + 16 2.230061 2 C px 45 -1.552871 10 C s + 31 -1.413910 6 C px 18 -1.338544 2 C pz + 6 1.309073 1 C s 33 1.021942 6 C pz + 7 0.832903 1 C px 35 -0.809596 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749287D+00 + MO Center= 4.5D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.675305 6 C s 6 -2.113658 1 C s + 16 -1.822049 2 C px 45 -1.785162 10 C s + 15 -1.715298 2 C s 26 -1.294925 6 C s + 41 0.969477 10 C s 2 0.956786 1 C s + 31 -0.852342 6 C px 32 0.698538 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907341D+00 + MO Center= 9.7D-02, -3.2D-02, 3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.032965 2 C s 45 -2.869547 10 C s + 6 -2.415292 1 C s 30 -2.285341 6 C s + 11 -1.642271 2 C s 41 1.014672 10 C s + 2 0.846260 1 C s 31 0.607820 6 C px + 7 -0.572094 1 C px 47 0.518083 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040085D+00 + MO Center= -5.7D-01, 1.1D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.198395 1 C s 45 -3.897311 10 C s + 17 2.177411 2 C py 16 1.631202 2 C px + 2 -1.542171 1 C s 41 1.451175 10 C s + 18 -0.905870 2 C pz 32 -0.824835 6 C py + 7 0.776795 1 C px 47 0.737179 10 C py center of mass -------------- - x = -0.01668725 y = 0.08841174 z = 0.06965112 + x = 0.16296117 y = -0.23420579 z = 0.10628940 moments of inertia (a.u.) ------------------ - 195.278747725609 -8.838455185415 14.876234979542 - -8.838455185415 211.122057641045 4.873736031326 - 14.876234979542 4.873736031326 378.996498040329 + 211.141103722635 -22.695012687674 -22.414090519641 + -22.695012687674 249.591530608517 76.159512518063 + -22.414090519641 76.159512518063 340.852466346436 Multipole analysis of the density --------------------------------- @@ -62997,19 +159257,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.045446 0.327366 0.327366 -0.700178 - 1 0 1 0 -0.188650 -0.905054 -0.905054 1.621457 - 1 0 0 1 -0.034783 -0.973593 -0.973593 1.912403 + 1 1 0 0 -0.157757 -2.124546 -2.124546 4.091335 + 1 0 1 0 0.046803 3.543184 3.543184 -7.039566 + 1 0 0 1 -0.122767 -1.359839 -1.359839 2.596912 - 2 2 0 0 -18.986947 -74.053790 -74.053790 129.120633 - 2 1 1 0 0.345723 -2.911460 -2.911460 6.168643 - 2 1 0 1 0.077425 4.683089 4.683089 -9.288753 - 2 0 2 0 -19.754479 -68.072935 -68.072935 116.391392 - 2 0 1 1 -0.330980 1.415812 1.415812 -3.162604 - 2 0 0 2 -20.638627 -16.837234 -16.837234 13.035841 + 2 2 0 0 -19.098351 -71.352101 -71.352101 123.605850 + 2 1 1 0 0.313852 -6.994380 -6.994380 14.302612 + 2 1 0 1 0.085460 -6.809080 -6.809080 13.703621 + 2 0 2 0 -19.400901 -60.353718 -60.353718 101.306535 + 2 0 1 1 -0.664985 23.930805 23.930805 -48.526596 + 2 0 0 2 -20.481781 -31.169441 -31.169441 41.857101 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -63030,27 +159351,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.430887 -1.255734 0.264093 0.002076 -0.003275 -0.004195 - 2 C -0.022962 0.284927 0.232107 0.004096 -0.007146 -0.009771 - 3 H -2.800815 -2.165536 -1.573840 -0.003674 -0.002570 -0.000945 - 4 H -4.018750 -0.027637 0.698068 0.006417 -0.000462 -0.001300 - 5 H -2.327873 -2.770666 1.667492 0.000499 0.000201 -0.002411 - 6 C 2.321051 -1.240993 -0.123299 0.003159 -0.005842 0.005505 - 7 H 2.460117 -2.778860 1.303433 0.003578 0.003972 0.024256 - 8 H 4.054708 -0.121139 0.023006 0.002569 -0.002289 0.002059 - 9 H 1.807629 -1.465011 -2.155649 -0.030361 0.037402 -0.004654 - 10 C 0.094183 2.769908 -0.040725 0.002891 -0.007187 -0.013764 - 11 H -1.560646 3.914572 0.203083 0.006771 -0.008907 0.006287 - 12 H 1.917141 3.687084 -0.246241 0.001979 -0.003899 -0.001066 + 1 C -2.257577 -1.549721 0.367221 0.000179 0.000842 -0.001016 + 2 C 0.306958 -0.285363 0.265012 -0.000724 0.000897 0.000344 + 3 H -2.873584 -2.069778 -1.549017 -0.000680 -0.000212 -0.000385 + 4 H -3.693572 -0.264299 1.131600 -0.000359 -0.000097 -0.001202 + 5 H -2.202261 -3.261226 1.518111 0.000730 0.001205 -0.001034 + 6 C 2.418994 -1.313402 1.164835 -0.000603 0.000430 -0.002703 + 7 H 2.425091 -3.104715 2.152007 -0.000506 0.002061 -0.000917 + 8 H 4.221932 -0.368360 0.911584 -0.000963 0.000933 -0.002127 + 9 H 0.003977 1.570235 -3.194235 0.003029 -0.008592 0.004300 + 10 C 0.373660 2.134630 -1.235738 -0.000351 0.000216 0.002064 + 11 H -1.062571 3.484261 -0.589830 0.001120 0.001471 0.002795 + 12 H 2.220112 3.057452 -1.151289 -0.000874 0.000845 -0.000117 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 3 energy= -156.346858 + string: finished bead 3 energy= -156.371398 string: running bead 4 NWChem DFT Module @@ -63060,6 +159381,16 @@ string: finished bead 3 energy= -156.346858 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -63076,9 +159407,9 @@ string: finished bead 3 energy= -156.346858 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -63107,7 +159438,7 @@ string: finished bead 3 energy= -156.346858 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -63119,27414 +159450,571 @@ string: finished bead 3 energy= -156.346858 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 439.8 - Time prior to 1st pass: 439.8 + Time after variat. SCF: 108.1 + Time prior to 1st pass: 108.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.843D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 + Max. records in memory = 2 Max. recs in file = 7237499 - Grid integrated density: 32.000039273795 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2904640077 -2.77D+02 7.26D-05 9.22D-06 440.4 - Grid integrated density: 32.000039265616 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2904660135 -2.01D-06 3.37D-05 8.59D-07 440.7 - Grid integrated density: 32.000039265672 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2904659703 4.32D-08 1.81D-05 1.26D-06 441.0 - Grid integrated density: 32.000039265989 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2904661352 -1.65D-07 3.62D-06 4.62D-08 441.3 - Grid integrated density: 32.000039265910 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2904661408 -5.57D-09 1.32D-06 4.62D-09 441.6 - Grid integrated density: 32.000039265928 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2904661414 -6.32D-10 2.76D-07 1.25D-10 441.9 - Grid integrated density: 32.000039265947 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2904661414 -2.10D-11 1.11D-07 6.80D-12 442.2 + d= 0,ls=0.0,diis 1 -156.3723525710 -2.76D+02 1.31D-04 4.30D-05 108.2 + d= 0,ls=0.0,diis 2 -156.3723595171 -6.95D-06 6.00D-05 4.75D-06 108.2 + d= 0,ls=0.0,diis 3 -156.3723597650 -2.48D-07 2.85D-05 2.95D-06 108.2 + d= 0,ls=0.0,diis 4 -156.3723601448 -3.80D-07 4.94D-06 7.21D-08 108.3 - Total DFT energy = -156.290466141413 - One electron energy = -447.362553448214 - Coulomb energy = 194.913814424289 - Exchange-Corr. energy = -24.564760518043 - Nuclear repulsion energy = 120.723033400555 + Total DFT energy = -156.372360144757 + One electron energy = -444.914438025966 + Coulomb energy = 193.726183405879 + Exchange-Corr. energy = -24.594392299837 + Nuclear repulsion energy = 119.410286775167 - Numeric. integr. density = 32.000039265947 + Numeric. integr. density = 31.999998473054 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.008782D+01 - MO Center= 4.1D-02, 1.5D+00, -7.8D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012943D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985460 10 C s + 10 0.985515 2 C s 11 0.110022 2 C s + 15 -0.095132 2 C s 30 0.033012 6 C s - Vector 5 Occ=2.000000D+00 E=-8.260196D-01 - MO Center= 1.1D-01, 4.7D-02, -1.3D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011300D+01 + MO Center= -1.1D+00, -7.3D-01, 1.6D-01, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.381692 2 C s 30 0.238852 6 C s - 6 0.191260 1 C s 10 -0.167325 2 C s - 11 0.165341 2 C s 45 0.158429 10 C s + 1 0.963199 1 C s 40 -0.212161 10 C s + 2 0.110447 1 C s 6 -0.094309 1 C s + 45 0.028296 10 C s 41 -0.026473 10 C s - Vector 6 Occ=2.000000D+00 E=-6.974597D-01 - MO Center= -6.8D-01, -4.8D-01, 9.1D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011177D+01 + MO Center= 1.3D-01, 1.0D+00, -6.2D-01, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.562418 1 C s 30 -0.280135 6 C s - 1 -0.183977 1 C s 2 0.174063 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.717679D-01 - MO Center= 3.7D-01, 4.9D-01, 2.2D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.415968 10 C s 30 0.400896 6 C s - 13 -0.202029 2 C py 41 -0.169735 10 C s - 40 0.163756 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.211962D-01 - MO Center= 3.3D-01, 1.5D-01, 8.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468933 2 C s 30 -0.275886 6 C s - 45 -0.266815 10 C s 6 -0.180464 1 C s - 27 -0.177180 6 C px 43 -0.166632 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.691907D-01 - MO Center= 1.4D-01, -1.6D-01, -1.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.172391 10 C px 29 -0.170127 6 C pz - 12 0.157685 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.465790D-01 - MO Center= -3.1D-02, 2.5D-01, 9.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.227930 10 C py 13 0.221558 2 C py - 27 0.186645 6 C px 45 -0.186512 10 C s - 3 -0.176239 1 C px 17 0.173916 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.299026D-01 - MO Center= -4.0D-01, 4.0D-02, 2.0D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.222687 1 C pz 42 0.198026 10 C px - 9 0.171848 1 C pz 23 0.156902 5 H s - - Vector 12 Occ=2.000000D+00 E=-3.912193D-01 - MO Center= -5.6D-01, -4.0D-01, -9.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.262762 1 C pz 9 0.212052 1 C pz - 19 -0.195496 3 H s 20 -0.182527 3 H s - 29 -0.170606 6 C pz 43 0.154304 10 C py - - Vector 13 Occ=2.000000D+00 E=-3.732727D-01 - MO Center= -3.8D-01, 8.7D-02, 1.8D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.259568 1 C py 42 0.220117 10 C px - 8 0.206366 1 C py 23 -0.176385 5 H s - 24 -0.171810 5 H s 51 0.164492 12 H s - 52 0.160329 12 H s 46 0.155760 10 C px - 21 0.154248 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.520282D-01 - MO Center= 3.3D-01, -2.0D-01, 9.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.251357 1 C px 37 0.207787 8 H s - 7 0.195461 1 C px 27 0.195395 6 C px - 12 -0.188893 2 C px 36 0.184955 8 H s - 13 -0.160571 2 C py 28 0.161357 6 C py - 31 0.152655 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.238794D-01 - MO Center= 3.1D-01, -3.7D-02, -2.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.236911 6 C py 12 0.223194 2 C px - 32 0.185415 6 C py 16 0.174270 2 C px - 39 -0.174975 9 H s - - Vector 16 Occ=2.000000D+00 E=-2.128536D-01 - MO Center= 2.3D-01, 5.9D-01, -1.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.382508 10 C pz 44 0.339458 10 C pz - 18 0.297220 2 C pz 14 0.252276 2 C pz - 33 -0.217085 6 C pz 39 0.195354 9 H s - 29 -0.189788 6 C pz - - Vector 17 Occ=0.000000D+00 E= 3.463271D-02 - MO Center= -8.1D-02, 5.2D-01, -1.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.690918 2 C pz 48 -0.591074 10 C pz - 20 0.449544 3 H s 39 0.395577 9 H s - 14 0.383485 2 C pz 44 -0.297647 10 C pz - 45 0.184926 10 C s 6 -0.180483 1 C s - 9 0.164226 1 C pz - - Vector 18 Occ=0.000000D+00 E= 6.453482D-02 - MO Center= 8.1D-01, -6.4D-01, -5.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -1.090420 9 H s 30 1.030863 6 C s - 35 -0.556270 7 H s 33 -0.481780 6 C pz - 6 0.397838 1 C s 32 -0.312858 6 C py - 24 -0.305516 5 H s 20 -0.277994 3 H s - 15 0.248287 2 C s 45 0.249387 10 C s - - Vector 19 Occ=0.000000D+00 E= 1.352337D-01 - MO Center= -1.1D-01, 2.0D-01, 1.2D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.337245 1 C s 22 -0.952299 4 H s - 37 -0.874694 8 H s 52 -0.722306 12 H s - 45 0.633334 10 C s 24 -0.559373 5 H s - 31 0.521887 6 C px 47 0.504263 10 C py - 50 -0.459532 11 H s 20 -0.414457 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.632782D-01 - MO Center= 5.1D-01, -7.6D-01, 2.9D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.115676 7 H s 24 0.920744 5 H s - 37 -0.777064 8 H s 32 0.734818 6 C py - 33 -0.715057 6 C pz 8 0.631996 1 C py - 39 -0.609012 9 H s 50 0.399565 11 H s - 52 -0.316057 12 H s 9 -0.309995 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.691275D-01 - MO Center= -7.2D-01, 3.4D-01, 2.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.999878 4 H s 50 0.869803 11 H s - 24 -0.850773 5 H s 52 -0.830101 12 H s - 7 0.794309 1 C px 46 0.738968 10 C px - 8 -0.488366 1 C py 31 0.346180 6 C px - 16 0.292920 2 C px 30 -0.276063 6 C s - - Vector 22 Occ=0.000000D+00 E= 1.796402D-01 - MO Center= -3.0D-01, -6.3D-01, -6.1D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.696527 1 C s 20 -1.153509 3 H s - 30 -0.901189 6 C s 35 0.853232 7 H s - 24 -0.704448 5 H s 37 0.571878 8 H s - 45 -0.548836 10 C s 52 0.510677 12 H s - 33 -0.449781 6 C pz 22 -0.447274 4 H s - - Vector 23 Occ=0.000000D+00 E= 2.009411D-01 - MO Center= 7.7D-01, 6.1D-01, 1.2D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.502378 6 C s 45 -1.470458 10 C s - 37 -1.022264 8 H s 50 0.959532 11 H s - 52 0.918525 12 H s 35 -0.763131 7 H s - 15 -0.491903 2 C s 33 0.471178 6 C pz - 17 0.450769 2 C py 47 -0.422353 10 C py - - Vector 24 Occ=0.000000D+00 E= 2.089672D-01 - MO Center= -1.1D+00, -4.4D-01, -1.4D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.320491 3 H s 9 1.205582 1 C pz - 45 -0.948282 10 C s 22 -0.830409 4 H s - 24 -0.818672 5 H s 50 0.522198 11 H s - 15 0.472499 2 C s 52 0.448565 12 H s - 18 -0.410336 2 C pz 39 -0.401289 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.392751D-01 - MO Center= -1.7D-01, 3.2D-01, 2.4D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.049671 11 H s 22 -0.954099 4 H s - 32 -0.853823 6 C py 8 0.815151 1 C py - 37 0.808425 8 H s 24 0.782600 5 H s - 35 -0.735285 7 H s 46 0.716469 10 C px - 52 -0.676818 12 H s 30 -0.617456 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.563565D-01 - MO Center= -3.0D-01, -3.2D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.856029 2 C s 6 -1.229140 1 C s - 31 1.034701 6 C px 7 -1.014894 1 C px - 30 -0.860096 6 C s 45 -0.719796 10 C s - 17 -0.704599 2 C py 8 -0.684764 1 C py - 37 -0.379674 8 H s 50 0.365701 11 H s - - Vector 27 Occ=0.000000D+00 E= 3.442794D-01 - MO Center= 2.8D-01, 2.6D-01, -4.1D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.344831 2 C px 46 -1.451744 10 C px - 30 -1.441009 6 C s 52 1.169137 12 H s - 31 1.130194 6 C px 6 1.054574 1 C s - 50 -1.034648 11 H s 32 -0.968211 6 C py - 8 0.865758 1 C py 7 0.840312 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.157711D-01 - MO Center= 6.2D-02, 1.2D+00, -5.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.025845 2 C py 45 -2.898634 10 C s - 47 2.692504 10 C py 15 2.215349 2 C s - 31 -0.904625 6 C px 7 0.803128 1 C px - 37 0.647708 8 H s 22 0.488102 4 H s - 6 0.464489 1 C s 30 0.425471 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.485163D-01 - MO Center= -1.0D-01, -5.5D-01, 4.8D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.648172 6 C px 8 0.588303 1 C py - 27 -0.477438 6 C px 7 -0.414694 1 C px - 3 0.411205 1 C px 21 -0.363332 4 H s - 43 0.336652 10 C py 4 -0.324444 1 C py - 36 -0.313170 8 H s 23 0.302941 5 H s - - - center of mass - -------------- - x = -0.02245275 y = 0.10478163 z = 0.06462985 - - moments of inertia (a.u.) - ------------------ - 194.023015774201 -11.683872580475 11.767815980636 - -11.683872580475 210.463312154611 11.662183875283 - 11.767815980636 11.662183875283 375.810654458538 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.093585 0.468692 0.468692 -1.030970 - 1 0 1 0 -0.214975 -1.296563 -1.296563 2.378151 - 1 0 0 1 0.017946 -0.873196 -0.873196 1.764337 - - 2 2 0 0 -19.142948 -73.459631 -73.459631 127.776313 - 2 1 1 0 0.534856 -3.947655 -3.947655 8.430166 - 2 1 0 1 0.315716 3.770691 3.770691 -7.225666 - 2 0 2 0 -20.226653 -67.573944 -67.573944 114.921234 - 2 0 1 1 -0.609995 3.427809 3.427809 -7.465613 - 2 0 0 2 -20.754495 -17.166731 -17.166731 13.578966 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.422746 -1.278273 0.268109 0.002528 -0.004500 -0.004879 - 2 C -0.023854 0.286155 0.231732 0.013562 -0.019483 -0.026014 - 3 H -2.874506 -2.049706 -1.610879 -0.003244 -0.001932 -0.000710 - 4 H -3.976909 -0.074389 0.853898 0.007451 -0.000431 -0.001504 - 5 H -2.273093 -2.888967 1.556652 -0.000515 -0.000818 -0.002253 - 6 C 2.332806 -1.195952 -0.043209 0.010784 -0.010133 0.037414 - 7 H 2.442078 -2.826533 1.315992 0.005426 0.000350 0.034928 - 8 H 4.061644 -0.077526 0.167349 0.004702 -0.001638 0.002905 - 9 H 1.447611 -0.790025 -2.240563 -0.057755 0.061209 -0.027156 - 10 C 0.076885 2.772236 -0.146678 0.003847 -0.006814 -0.021602 - 11 H -1.550135 3.911858 0.203552 0.010337 -0.010992 0.009789 - 12 H 1.913796 3.668442 -0.341389 0.002877 -0.004819 -0.000916 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 4 energy= -156.290466 - string: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 442.8 - Time prior to 1st pass: 442.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.952D+05 #integrals = 8.830D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2121789181 -2.76D+02 1.28D-04 1.16D-05 443.5 - d= 0,ls=0.0,diis 2 -156.2121822850 -3.37D-06 4.36D-05 3.25D-07 443.9 - d= 0,ls=0.0,diis 3 -156.2121822114 7.36D-08 2.27D-05 1.27D-06 444.2 - d= 0,ls=0.0,diis 4 -156.2121824110 -2.00D-07 6.38D-06 3.58D-08 444.5 - d= 0,ls=0.0,diis 5 -156.2121824175 -6.45D-09 1.95D-06 6.19D-09 444.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2121824185 -1.02D-09 6.98D-07 3.68D-10 445.1 - d= 0,ls=0.0,diis 7 -156.2121824186 -8.39D-11 1.86D-07 2.54D-11 445.4 - - - Total DFT energy = -156.212182418569 - One electron energy = -446.233046777872 - Coulomb energy = 194.299435067224 - Exchange-Corr. energy = -24.523710816956 - Nuclear repulsion energy = 120.245140109036 - - Numeric. integr. density = 31.999995791257 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008676D+01 - MO Center= 3.2D-02, 1.5D+00, -1.6D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985566 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.366816D-01 - MO Center= 8.9D-02, 5.5D-02, -6.4D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.451012 2 C s 6 0.189231 1 C s - 10 -0.174929 2 C s 30 0.173251 6 C s - 11 0.165867 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.018415D-01 - MO Center= -7.6D-01, -4.4D-01, 8.4D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.564271 1 C s 30 -0.205716 6 C s - 1 -0.186281 1 C s 2 0.177013 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.644352D-01 - MO Center= 4.4D-01, 4.2D-01, 4.9D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.400413 6 C s 45 -0.401470 10 C s - 13 -0.199840 2 C py 41 -0.160731 10 C s - 40 0.156751 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.321308D-01 - MO Center= 4.2D-01, 1.2D-01, 7.3D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468721 2 C s 30 -0.324601 6 C s - 45 -0.293591 10 C s 6 -0.168206 1 C s - 27 -0.154896 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.744553D-01 - MO Center= -9.8D-02, -1.1D-01, -2.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.173306 2 C px 42 0.167515 10 C px - 3 -0.156495 1 C px 16 0.155286 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.479712D-01 - MO Center= -7.0D-02, 1.6D-01, 1.1D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.202351 2 C py 43 -0.200485 10 C py - 45 -0.193294 10 C s 4 0.191002 1 C py - 27 0.191934 6 C px 17 0.169931 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.314595D-01 - MO Center= -6.5D-01, -2.8D-01, 2.7D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.290590 1 C pz 9 0.225508 1 C pz - 19 -0.159945 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.811880D-01 - MO Center= -4.7D-01, 8.1D-02, 5.3D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.241100 10 C py 13 0.229339 2 C py - 4 -0.194852 1 C py 21 -0.168730 4 H s - 22 -0.167913 4 H s 8 -0.158261 1 C py - 17 0.152260 2 C py - - Vector 13 Occ=2.000000D+00 E=-3.744299D-01 - MO Center= 1.0D-01, 1.2D-01, 1.5D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.233667 10 C px 4 0.179870 1 C py - 28 -0.168818 6 C py 46 0.166693 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.569563D-01 - MO Center= 1.8D-01, 4.3D-03, 5.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.209989 1 C px 7 0.163437 1 C px - 37 0.160436 8 H s 12 -0.157559 2 C px - 52 0.156603 12 H s 28 0.155430 6 C py - 42 0.155382 10 C px 13 -0.150181 2 C py - - Vector 15 Occ=2.000000D+00 E=-3.416971D-01 - MO Center= 5.6D-02, -6.6D-02, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.223567 2 C px 39 -0.201485 9 H s - 14 0.180559 2 C pz 27 -0.175543 6 C px - 16 0.163871 2 C px 28 0.164049 6 C py - 5 -0.162775 1 C pz 18 0.159612 2 C pz - 20 0.156363 3 H s - - Vector 16 Occ=2.000000D+00 E=-1.661522D-01 - MO Center= 5.5D-01, 4.4D-01, -1.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.439380 10 C pz 33 -0.390788 6 C pz - 44 0.339044 10 C pz 29 -0.275751 6 C pz - 39 0.174277 9 H s 18 0.171742 2 C pz - 32 -0.157197 6 C py 28 -0.151346 6 C py - - Vector 17 Occ=0.000000D+00 E=-1.854010D-02 - MO Center= 7.0D-01, -9.4D-02, -5.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.826310 9 H s 30 -0.542897 6 C s - 33 0.465815 6 C pz 48 0.310784 10 C pz - 29 0.285777 6 C pz 45 -0.270045 10 C s - 38 0.244438 9 H s 35 0.218797 7 H s - 44 0.208073 10 C pz 6 -0.151811 1 C s - - Vector 18 Occ=0.000000D+00 E= 3.367427D-02 - MO Center= -2.4D-02, 2.3D-01, -4.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.792739 2 C pz 39 0.752289 9 H s - 20 0.500079 3 H s 48 -0.428111 10 C pz - 14 0.401571 2 C pz 15 -0.368128 2 C s - 44 -0.200796 10 C pz 6 -0.192072 1 C s - 9 0.180751 1 C pz 45 0.167668 10 C s - - Vector 19 Occ=0.000000D+00 E= 1.286762D-01 - MO Center= -3.4D-01, -1.6D-01, 2.8D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.438715 1 C s 24 -0.865688 5 H s - 22 -0.853286 4 H s 37 -0.684961 8 H s - 52 -0.646675 12 H s 30 0.610507 6 C s - 45 0.591517 10 C s 20 -0.482458 3 H s - 35 -0.474711 7 H s 31 0.472260 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.615544D-01 - MO Center= -3.8D-01, -7.9D-01, 5.0D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.078271 5 H s 22 -0.973101 4 H s - 8 0.931680 1 C py 35 0.919449 7 H s - 32 0.688155 6 C py 37 -0.652786 8 H s - 33 -0.381454 6 C pz 7 -0.265739 1 C px - 4 0.255466 1 C py 47 0.236756 10 C py - - Vector 21 Occ=0.000000D+00 E= 1.665382D-01 - MO Center= -1.0D-01, 4.4D-01, 1.8D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.928757 11 H s 52 -0.845981 12 H s - 7 0.814285 1 C px 46 0.747504 10 C px - 22 0.664672 4 H s 35 0.636842 7 H s - 37 -0.549149 8 H s 15 -0.433730 2 C s - 24 -0.435668 5 H s 16 0.411705 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.783835D-01 - MO Center= -3.1D-01, -4.1D-01, -1.5D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.779782 1 C s 20 -1.176525 3 H s - 30 -0.875256 6 C s 37 0.672661 8 H s - 35 0.666586 7 H s 45 -0.636134 10 C s - 24 -0.628151 5 H s 52 0.604563 12 H s - 22 -0.499293 4 H s 15 -0.496641 2 C s - - Vector 23 Occ=0.000000D+00 E= 2.026325D-01 - MO Center= 2.9D-01, -3.7D-01, 8.3D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.647458 6 C s 20 -0.932827 3 H s - 37 -0.916044 8 H s 35 -0.889116 7 H s - 9 -0.816784 1 C pz 45 -0.753896 10 C s - 15 -0.738145 2 C s 50 0.565556 11 H s - 24 0.529362 5 H s 52 0.490089 12 H s - - Vector 24 Occ=0.000000D+00 E= 2.074471D-01 - MO Center= -5.9D-01, 5.4D-01, -4.9D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.626453 10 C s 20 -0.987163 3 H s - 50 -0.957854 11 H s 9 -0.915241 1 C pz - 52 -0.876650 12 H s 22 0.741608 4 H s - 24 0.562485 5 H s 30 -0.489740 6 C s - 37 0.370564 8 H s 18 0.365608 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.461808D-01 - MO Center= -2.3D-01, -2.8D-01, 1.9D-01, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.700776 2 C s 6 -1.151134 1 C s - 31 0.912147 6 C px 7 -0.904680 1 C px - 45 -0.865893 10 C s 8 -0.734781 1 C py - 30 -0.678963 6 C s 35 0.576994 7 H s - 37 -0.551713 8 H s 17 -0.442774 2 C py - - Vector 26 Occ=0.000000D+00 E= 2.480315D-01 - MO Center= 1.8D-01, 4.4D-01, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.119537 11 H s 46 0.908620 10 C px - 52 -0.901598 12 H s 32 -0.879100 6 C py - 37 0.880229 8 H s 35 -0.801362 7 H s - 24 0.772101 5 H s 22 -0.699756 4 H s - 15 0.612902 2 C s 8 0.555129 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.532554D-01 - MO Center= 3.7D-01, 1.5D-01, 5.5D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.356548 2 C px 30 -1.438846 6 C s - 15 1.319593 2 C s 46 -1.298516 10 C px - 32 -1.234780 6 C py 31 1.069033 6 C px - 52 0.973018 12 H s 50 -0.960785 11 H s - 6 0.946947 1 C s 7 0.861402 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.071020D-01 - MO Center= 1.6D-01, 9.2D-01, -6.9D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.819849 2 C py 47 2.362144 10 C py - 45 -2.347007 10 C s 15 1.416534 2 C s - 31 -1.268264 6 C px 37 0.784681 8 H s - 30 0.777436 6 C s 7 0.691627 1 C px - 52 -0.545046 12 H s 8 -0.525532 1 C py - - Vector 29 Occ=0.000000D+00 E= 6.473198D-01 - MO Center= -2.4D-01, -3.8D-01, 5.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.576061 1 C py 31 0.519264 6 C px - 7 -0.462314 1 C px 27 -0.443643 6 C px - 43 0.391033 10 C py 3 0.382973 1 C px - 21 -0.381728 4 H s 47 -0.377037 10 C py - 4 -0.361805 1 C py 23 0.313947 5 H s - - - center of mass - -------------- - x = -0.01233569 y = 0.10591325 z = 0.04575519 - - moments of inertia (a.u.) - ------------------ - 195.954292985823 -11.506507238362 5.054371966666 - -11.506507238362 213.993563072066 21.714359063049 - 5.054371966666 21.714359063049 378.724172916905 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.250778 0.361628 0.361628 -0.974034 - 1 0 1 0 -0.257406 -1.493475 -1.493475 2.729543 - 1 0 0 1 -0.012771 -0.627453 -0.627453 1.242136 - - 2 2 0 0 -19.499820 -73.968830 -73.968830 128.437839 - 2 1 1 0 0.878429 -3.979824 -3.979824 8.838077 - 2 1 0 1 0.106993 1.714224 1.714224 -3.321456 - 2 0 2 0 -20.879373 -67.973492 -67.973492 115.067611 - 2 0 1 1 -0.453734 6.503212 6.503212 -13.460157 - 2 0 0 2 -20.609869 -17.549239 -17.549239 14.488609 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.426253 -1.281131 0.265744 0.001554 -0.002493 -0.000931 - 2 C 0.028296 0.225003 0.094017 0.011011 -0.020105 -0.004286 - 3 H -2.958822 -1.968812 -1.612011 0.000911 0.000985 -0.000334 - 4 H -3.941950 -0.074857 0.959062 0.002736 -0.001316 -0.001238 - 5 H -2.248811 -2.928403 1.501753 -0.002079 -0.001261 -0.001681 - 6 C 2.385500 -1.199392 0.154269 -0.002169 0.000475 0.024535 - 7 H 2.444515 -2.868710 1.380117 0.002810 0.005646 0.020767 - 8 H 4.077202 -0.046927 0.215780 -0.001080 -0.000511 -0.000089 - 9 H 1.001184 -0.184555 -2.327021 -0.029748 0.039245 -0.028743 - 10 C 0.061185 2.790854 -0.293420 0.003594 -0.007016 -0.018863 - 11 H -1.541699 3.908803 0.210802 0.011001 -0.007710 0.011254 - 12 H 1.901974 3.680999 -0.410004 0.001458 -0.005939 -0.000391 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 5 energy= -156.212182 - string: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 446.1 - Time prior to 1st pass: 446.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.949D+05 #integrals = 8.845D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2117600326 -2.76D+02 1.11D-04 9.13D-06 446.8 - d= 0,ls=0.0,diis 2 -156.2117625649 -2.53D-06 3.52D-05 2.23D-07 447.1 - d= 0,ls=0.0,diis 3 -156.2117625559 9.02D-09 1.79D-05 6.33D-07 447.4 - d= 0,ls=0.0,diis 4 -156.2117626518 -9.58D-08 6.33D-06 5.46D-08 447.7 - d= 0,ls=0.0,diis 5 -156.2117626604 -8.62D-09 1.92D-06 6.46D-09 448.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2117626614 -1.05D-09 6.77D-07 2.76D-10 448.3 - d= 0,ls=0.0,diis 7 -156.2117626615 -7.18D-11 1.64D-07 1.94D-11 448.6 - - - Total DFT energy = -156.211762661507 - One electron energy = -446.221995498941 - Coulomb energy = 194.293585883452 - Exchange-Corr. energy = -24.523599207091 - Nuclear repulsion energy = 120.240246161072 - - Numeric. integr. density = 31.999993407794 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008692D+01 - MO Center= 1.3D+00, -6.2D-01, 2.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985566 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.367750D-01 - MO Center= 6.0D-02, 1.0D-01, -7.5D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.451660 2 C s 6 0.189305 1 C s - 10 -0.175000 2 C s 45 0.172443 10 C s - 11 0.165888 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.018756D-01 - MO Center= -8.1D-01, -3.6D-01, 6.9D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.564264 1 C s 45 -0.204552 10 C s - 1 -0.186306 1 C s 2 0.177049 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.643660D-01 - MO Center= 5.3D-01, 2.7D-01, 7.4D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.401242 6 C s 45 -0.400534 10 C s - 13 -0.175089 2 C py 26 0.160557 6 C s - 25 -0.156597 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.322256D-01 - MO Center= 2.7D-01, 3.9D-01, 2.5D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468700 2 C s 45 -0.324999 10 C s - 30 -0.293970 6 C s 43 -0.178827 10 C py - 6 -0.168040 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.744970D-01 - MO Center= -1.8D-01, 2.9D-02, -4.9D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.183965 1 C px 42 -0.155820 10 C px - - Vector 10 Occ=2.000000D+00 E=-4.479757D-01 - MO Center= 4.5D-02, -3.7D-02, 1.4D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.216195 1 C py 27 0.205042 6 C px - 30 0.193093 6 C s 13 0.155374 2 C py - 42 -0.154239 10 C px 8 0.152610 1 C py - - Vector 11 Occ=2.000000D+00 E=-4.315187D-01 - MO Center= -6.1D-01, -3.5D-01, 4.0D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.271167 1 C pz 9 0.211150 1 C pz - 28 0.168044 6 C py 19 -0.159754 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.810518D-01 - MO Center= -2.3D-01, -3.6D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -0.178330 6 C py 5 0.175275 1 C pz - 27 0.172044 6 C px 23 0.170009 5 H s - 24 0.169102 5 H s 43 -0.164030 10 C py - 12 -0.161025 2 C px 13 0.151556 2 C py - - Vector 13 Occ=2.000000D+00 E=-3.744057D-01 - MO Center= 1.0D-01, 1.5D-01, 1.4D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.230460 10 C px 4 0.202784 1 C py - 28 -0.194700 6 C py 46 0.169628 10 C px - 8 0.163107 1 C py - - Vector 14 Occ=2.000000D+00 E=-3.570547D-01 - MO Center= 4.2D-02, 2.4D-01, 1.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.225733 1 C px 12 -0.223744 2 C px - 42 0.193958 10 C px 7 0.178256 1 C px - 27 0.174094 6 C px 52 0.159308 12 H s - 37 0.156533 8 H s 46 0.154933 10 C px - 16 -0.151114 2 C px - - Vector 15 Occ=2.000000D+00 E=-3.419743D-01 - MO Center= -5.5D-02, 1.2D-01, -1.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.241208 2 C py 43 -0.203429 10 C py - 39 -0.201031 9 H s 17 0.180923 2 C py - 20 0.156743 3 H s 29 0.153697 6 C pz - - Vector 16 Occ=2.000000D+00 E=-1.657541D-01 - MO Center= 6.3D-01, 2.9D-01, -1.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.415822 10 C pz 33 0.409304 6 C pz - 29 0.309006 6 C pz 44 -0.308105 10 C pz - 18 0.186057 2 C pz 32 0.177053 6 C py - 39 0.172493 9 H s 28 0.156832 6 C py - - Vector 17 Occ=0.000000D+00 E=-1.903034D-02 - MO Center= 3.2D-01, 5.5D-01, -7.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.823330 9 H s 45 -0.540046 10 C s - 48 0.470941 10 C pz 33 0.304941 6 C pz - 44 0.284764 10 C pz 30 -0.270720 6 C s - 38 0.244463 9 H s 50 0.216957 11 H s - 29 0.214025 6 C pz 6 -0.151403 1 C s - - Vector 18 Occ=0.000000D+00 E= 3.371745D-02 - MO Center= 2.0D-01, -1.5D-01, -3.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.798910 2 C pz 39 0.756850 9 H s - 20 0.500473 3 H s 33 -0.403538 6 C pz - 14 0.399379 2 C pz 15 -0.372192 2 C s - 6 -0.192849 1 C s 9 0.184972 1 C pz - 29 -0.179432 6 C pz 30 0.166027 6 C s - - Vector 19 Occ=0.000000D+00 E= 1.286535D-01 - MO Center= -3.9D-01, -8.3D-02, 2.7D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.439078 1 C s 22 -0.861971 4 H s - 24 -0.858124 5 H s 52 -0.683867 12 H s - 37 -0.645674 8 H s 45 0.610278 10 C s - 30 0.591634 6 C s 47 0.500729 10 C py - 20 -0.482578 3 H s 50 -0.475140 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.616404D-01 - MO Center= -9.8D-01, 2.3D-01, 3.2D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.089800 4 H s 24 -0.970462 5 H s - 50 0.909148 11 H s 8 -0.714101 1 C py - 7 0.697057 1 C px 46 0.695914 10 C px - 52 -0.653497 12 H s 47 -0.311958 10 C py - 48 -0.202919 10 C pz 3 0.197253 1 C px - - Vector 21 Occ=0.000000D+00 E= 1.665041D-01 - MO Center= 2.5D-01, -1.6D-01, 2.9D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.932099 7 H s 37 -0.840658 8 H s - 8 0.739209 1 C py 24 0.652420 5 H s - 50 0.645871 11 H s 32 0.641201 6 C py - 52 -0.549795 12 H s 46 0.495833 10 C px - 15 -0.442137 2 C s 22 -0.436838 4 H s - - Vector 22 Occ=0.000000D+00 E= 1.783513D-01 - MO Center= -5.2D-01, -4.2D-02, -2.2D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.777567 1 C s 20 -1.177958 3 H s - 45 -0.871495 10 C s 50 0.669425 11 H s - 52 0.670277 12 H s 30 -0.636641 6 C s - 22 -0.613607 4 H s 37 0.614118 8 H s - 24 -0.513262 5 H s 15 -0.496670 2 C s - - Vector 23 Occ=0.000000D+00 E= 2.028201D-01 - MO Center= -2.3D-01, 5.1D-01, -7.4D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.646405 10 C s 20 -0.936263 3 H s - 52 -0.915579 12 H s 50 -0.890112 11 H s - 9 -0.833636 1 C pz 30 -0.749136 6 C s - 15 -0.733982 2 C s 35 0.561510 7 H s - 22 0.532252 4 H s 37 0.490052 8 H s - - Vector 24 Occ=0.000000D+00 E= 2.072895D-01 - MO Center= 1.4D-01, -6.9D-01, 1.7D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.630538 6 C s 20 -0.983819 3 H s - 35 -0.958999 7 H s 9 -0.927937 1 C pz - 37 -0.878102 8 H s 24 0.739834 5 H s - 22 0.561013 4 H s 45 -0.494768 10 C s - 52 0.371220 12 H s 16 -0.344666 2 C px - - Vector 25 Occ=0.000000D+00 E= 2.461567D-01 - MO Center= -4.3D-01, 2.3D-02, 1.4D-01, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.728937 2 C s 6 -1.151444 1 C s - 7 -1.041997 1 C px 30 -0.871197 6 C s - 45 -0.709668 10 C s 47 0.665334 10 C py - 16 -0.615247 2 C px 46 0.588364 10 C px - 50 0.540064 11 H s 8 -0.510452 1 C py - - Vector 26 Occ=0.000000D+00 E= 2.480801D-01 - MO Center= 3.9D-01, 1.2D-01, 3.0D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.102623 7 H s 37 -0.906792 8 H s - 52 0.910092 12 H s 50 -0.828756 11 H s - 46 -0.820575 10 C px 22 0.768789 4 H s - 32 0.769005 6 C py 24 -0.714106 5 H s - 8 -0.704458 1 C py 45 -0.518578 10 C s - - Vector 27 Occ=0.000000D+00 E= 3.532735D-01 - MO Center= 2.7D-01, 3.3D-01, 2.2D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.758504 2 C py 16 1.595157 2 C px - 47 1.538168 10 C py 45 -1.439596 10 C s - 32 -1.420897 6 C py 15 1.323197 2 C s - 7 1.132847 1 C px 37 0.971878 8 H s - 35 -0.959533 7 H s 6 0.945351 1 C s - - Vector 28 Occ=0.000000D+00 E= 4.069862D-01 - MO Center= 8.3D-01, -2.3D-01, 1.3D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.338406 6 C s 31 2.225472 6 C px - 16 2.203211 2 C px 17 -1.824693 2 C py - 15 1.404634 2 C s 47 -0.989236 10 C py - 32 -0.874244 6 C py 8 0.841515 1 C py - 46 -0.795142 10 C px 45 0.781685 10 C s - - Vector 29 Occ=0.000000D+00 E= 6.473184D-01 - MO Center= -4.9D-01, 5.3D-02, -1.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.643271 1 C py 4 -0.482821 1 C py - 46 -0.465861 10 C px 31 0.405543 6 C px - 27 -0.390544 6 C px 23 0.383037 5 H s - 42 0.366004 10 C px 47 -0.331195 10 C py - 43 0.315626 10 C py 21 -0.312108 4 H s - - - center of mass - -------------- - x = -0.00091559 y = 0.08602687 z = 0.04632529 - - moments of inertia (a.u.) - ------------------ - 196.977780402732 -13.371159706006 -2.407245442091 - -13.371159706006 217.636035173866 34.721454761257 - -2.407245442091 34.721454761257 374.163426127870 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.343857 0.252652 0.252652 -0.849160 - 1 0 1 0 -0.101503 -1.302016 -1.302016 2.502528 - 1 0 0 1 -0.040787 -0.616312 -0.616312 1.191837 - - 2 2 0 0 -19.623307 -73.640308 -73.640308 127.657308 - 2 1 1 0 0.850515 -4.593483 -4.593483 10.037481 - 2 1 0 1 -0.426818 -0.655444 -0.655444 0.884071 - 2 0 2 0 -20.434494 -66.819543 -66.819543 113.204591 - 2 0 1 1 0.385223 10.637222 10.637222 -20.889222 - 2 0 0 2 -20.909503 -19.008975 -19.008975 17.108446 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.426309 -1.281200 0.265627 -0.001201 0.002206 -0.001715 - 2 C 0.113639 0.078760 0.114798 -0.010934 0.017368 -0.010348 - 3 H -3.010618 -1.883995 -1.625834 0.001371 0.000243 -0.000220 - 4 H -3.920115 -0.066669 1.018039 -0.001867 -0.001619 -0.001623 - 5 H -2.256776 -2.956870 1.447464 0.000384 0.002592 -0.001897 - 6 C 2.375797 -1.165860 0.389037 -0.001473 0.001516 -0.020127 - 7 H 2.452228 -2.913298 1.396209 -0.002644 0.015726 0.007197 - 8 H 4.074212 -0.033194 0.226068 -0.004309 0.003828 -0.002129 - 9 H 0.612449 0.474401 -2.444524 0.022575 -0.049866 -0.013365 - 10 C 0.072009 2.754787 -0.534968 -0.004192 0.003819 0.023538 - 11 H -1.504650 3.877594 0.202043 0.003212 0.004939 0.020702 - 12 H 1.893291 3.685634 -0.434589 -0.000924 -0.000752 -0.000012 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 6 energy= -156.211763 - string: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 449.3 - Time prior to 1st pass: 449.3 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.868D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - Grid integrated density: 32.000039244751 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2897667480 -2.77D+02 6.92D-05 8.85D-06 450.1 - Grid integrated density: 32.000039227086 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2897687691 -2.02D-06 2.76D-05 5.08D-07 450.4 - Grid integrated density: 32.000039226237 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2897687336 3.55D-08 1.50D-05 8.72D-07 450.7 - Grid integrated density: 32.000039226056 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2897688485 -1.15D-07 2.84D-06 2.66D-08 451.0 - Grid integrated density: 32.000039225831 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2897688516 -3.06D-09 1.09D-06 3.31D-09 451.3 - Grid integrated density: 32.000039225802 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2897688521 -4.52D-10 2.55D-07 1.01D-10 451.6 - Grid integrated density: 32.000039225816 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2897688521 -1.59D-11 1.01D-07 6.52D-12 451.9 - - - Total DFT energy = -156.289768852066 - One electron energy = -447.355954921137 - Coulomb energy = 194.909691092343 - Exchange-Corr. energy = -24.564112030849 - Nuclear repulsion energy = 120.720607007576 - - Numeric. integr. density = 32.000039225816 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008780D+01 - MO Center= 1.2D+00, -5.9D-01, 2.7D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985461 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.261364D-01 - MO Center= 5.4D-02, 1.4D-01, -3.2D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.382171 2 C s 45 0.238390 10 C s - 6 0.191209 1 C s 10 -0.167381 2 C s - 11 0.165335 2 C s 30 0.158234 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.975043D-01 - MO Center= -8.0D-01, -2.7D-01, 5.4D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.562542 1 C s 45 -0.279155 10 C s - 1 -0.184038 1 C s 2 0.174131 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.717032D-01 - MO Center= 5.6D-01, 1.7D-01, 7.4D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.415822 6 C s 45 -0.401251 10 C s - 26 0.169643 6 C s 25 -0.163678 6 C s - 13 -0.150261 2 C py - - Vector 8 Occ=2.000000D+00 E=-5.212924D-01 - MO Center= 2.4D-01, 3.1D-01, 5.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468848 2 C s 45 -0.276454 10 C s - 30 -0.266876 6 C s 43 -0.194873 10 C py - 6 -0.180345 1 C s 27 -0.150951 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.692751D-01 - MO Center= -1.1D-01, 2.5D-01, -8.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.156862 1 C px 43 0.151830 10 C py - - Vector 10 Occ=2.000000D+00 E=-4.466192D-01 - MO Center= 1.4D-01, -4.6D-02, 1.4D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.214458 1 C py 27 0.200544 6 C px - 30 0.186701 6 C s 12 -0.185424 2 C px - 42 -0.186281 10 C px - - Vector 11 Occ=2.000000D+00 E=-4.298367D-01 - MO Center= -2.2D-01, -2.8D-01, 7.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.222859 6 C py 5 0.185439 1 C pz - 21 0.157821 4 H s - - Vector 12 Occ=2.000000D+00 E=-3.910588D-01 - MO Center= -6.4D-01, -2.5D-01, -1.2D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.288885 1 C pz 9 0.232417 1 C pz - 19 -0.195215 3 H s 20 -0.182312 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.732722D-01 - MO Center= -1.8D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.211423 1 C py 27 -0.194650 6 C px - 3 -0.183023 1 C px 21 0.175206 4 H s - 8 0.172765 1 C py 22 0.170556 4 H s - 36 -0.164575 8 H s 37 -0.160347 8 H s - 23 -0.154764 5 H s 42 0.151740 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.521377D-01 - MO Center= -6.3D-02, 4.7D-01, -2.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.238974 2 C px 42 -0.234300 10 C px - 3 -0.214054 1 C px 52 -0.207416 12 H s - 46 -0.186698 10 C px 51 -0.184665 12 H s - 7 -0.167873 1 C px 4 -0.156971 1 C py - 27 -0.154092 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.240326D-01 - MO Center= 8.6D-02, 3.5D-01, -9.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.280625 2 C py 17 0.210694 2 C py - 44 0.209070 10 C pz 43 -0.195877 10 C py - 48 0.179187 10 C pz 39 -0.175298 9 H s - 29 0.152774 6 C pz - - Vector 16 Occ=2.000000D+00 E=-2.124914D-01 - MO Center= 6.0D-01, -3.6D-02, -3.2D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.356433 6 C pz 18 0.316853 2 C pz - 29 0.313726 6 C pz 14 0.269000 2 C pz - 48 -0.233636 10 C pz 44 -0.211918 10 C pz - 39 0.195866 9 H s 32 0.162683 6 C py - 28 0.150091 6 C py - - Vector 17 Occ=0.000000D+00 E= 3.458358D-02 - MO Center= 3.7D-01, -2.6D-01, 2.9D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.675238 2 C pz 33 -0.559982 6 C pz - 20 0.448941 3 H s 39 0.396633 9 H s - 14 0.374204 2 C pz 29 -0.275416 6 C pz - 32 -0.216397 6 C py 30 0.184602 6 C s - 6 -0.180815 1 C s 9 0.173214 1 C pz - - Vector 18 Occ=0.000000D+00 E= 6.381837D-02 - MO Center= -9.5D-02, 9.1D-01, -8.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.090214 9 H s 45 -1.026145 10 C s - 50 0.551448 11 H s 48 0.541400 10 C pz - 6 -0.393804 1 C s 22 0.303697 4 H s - 20 0.275348 3 H s 15 -0.246784 2 C s - 30 -0.247525 6 C s 44 0.234718 10 C pz - - Vector 19 Occ=0.000000D+00 E= 1.351387D-01 - MO Center= 5.5D-02, -9.0D-02, 1.6D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.337888 1 C s 24 -0.954755 5 H s - 52 -0.872772 12 H s 37 -0.720942 8 H s - 30 0.633990 6 C s 22 -0.558394 4 H s - 31 0.502582 6 C px 35 -0.460836 7 H s - 47 0.427797 10 C py 20 -0.416160 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.632101D-01 - MO Center= -4.5D-01, 9.3D-01, -1.0D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.118181 11 H s 22 0.904346 4 H s - 46 0.852349 10 C px 52 -0.783702 12 H s - 7 0.645325 1 C px 39 -0.599958 9 H s - 48 -0.528249 10 C pz 35 0.411214 7 H s - 37 -0.331841 8 H s 47 -0.312225 10 C py - - Vector 21 Occ=0.000000D+00 E= 1.691832D-01 - MO Center= -1.8D-01, -6.3D-01, 4.2D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.995018 5 H s 8 0.949040 1 C py - 22 -0.878653 4 H s 35 0.867302 7 H s - 37 -0.817810 8 H s 32 0.672837 6 C py - 47 0.344196 10 C py 45 -0.287624 10 C s - 33 -0.281862 6 C pz 4 0.260347 1 C py - - Vector 22 Occ=0.000000D+00 E= 1.795656D-01 - MO Center= -7.1D-01, 8.8D-02, -1.9D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.692662 1 C s 20 -1.153876 3 H s - 45 -0.897801 10 C s 50 0.855931 11 H s - 22 -0.693354 4 H s 52 0.572591 12 H s - 30 -0.546437 6 C s 37 0.522818 8 H s - 47 -0.467318 10 C py 24 -0.460560 5 H s - - Vector 23 Occ=0.000000D+00 E= 2.009735D-01 - MO Center= 8.6D-01, 4.7D-01, 1.5D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.499532 10 C s 30 1.483388 6 C s - 52 1.021259 12 H s 35 -0.965389 7 H s - 37 -0.927509 8 H s 50 0.756645 11 H s - 15 0.484902 2 C s 48 -0.460142 10 C pz - 17 0.430230 2 C py 20 0.358807 3 H s - - Vector 24 Occ=0.000000D+00 E= 2.088495D-01 - MO Center= -9.6D-01, -6.7D-01, -1.0D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.325596 3 H s 9 1.229001 1 C pz - 30 -0.930109 6 C s 24 -0.831000 5 H s - 22 -0.820202 4 H s 35 0.510645 7 H s - 15 0.474169 2 C s 37 0.433456 8 H s - 39 -0.403898 9 H s 18 -0.389127 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.392569D-01 - MO Center= 1.1D-01, -1.6D-01, 3.2D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.056532 7 H s 24 -0.950821 5 H s - 52 0.806284 12 H s 22 0.783128 4 H s - 46 -0.780409 10 C px 50 -0.731030 11 H s - 8 -0.705045 1 C py 37 -0.672345 8 H s - 32 0.634110 6 C py 45 -0.624588 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.562546D-01 - MO Center= -4.9D-01, -9.0D-03, 5.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.855389 2 C s 6 -1.232716 1 C s - 7 -1.073742 1 C px 47 0.935924 10 C py - 45 -0.856698 10 C s 16 -0.743206 2 C px - 30 -0.717648 6 C s 8 -0.586410 1 C py - 31 0.418640 6 C px 46 0.394393 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.442934D-01 - MO Center= 3.2D-01, 1.8D-01, 5.3D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.869954 2 C py 45 -1.441005 10 C s - 47 1.417426 10 C py 32 -1.387665 6 C py - 16 1.349713 2 C px 7 1.165152 1 C px - 37 1.169821 8 H s 6 1.054557 1 C s - 35 -1.034096 7 H s 15 0.719965 2 C s - - Vector 28 Occ=0.000000D+00 E= 4.157679D-01 - MO Center= 9.9D-01, -4.3D-01, 2.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.896439 6 C s 16 -2.631309 2 C px - 31 -2.461582 6 C px 15 -2.213286 2 C s - 17 1.476688 2 C py 32 1.153879 6 C py - 8 -0.871548 1 C py 46 0.771557 10 C px - 52 -0.646773 12 H s 47 0.574505 10 C py - - Vector 29 Occ=0.000000D+00 E= 6.484577D-01 - MO Center= -5.7D-01, 2.5D-01, -9.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.600814 1 C py 4 -0.486036 1 C py - 47 -0.485081 10 C py 46 -0.458277 10 C px - 42 0.415406 10 C px 23 0.364205 5 H s - 27 -0.331178 6 C px 43 0.322660 10 C py - 51 0.312754 12 H s 21 -0.300820 4 H s - - - center of mass - -------------- - x = -0.01001222 y = 0.08015933 z = 0.06338340 - - moments of inertia (a.u.) - ------------------ - 195.182514451078 -15.617016259271 -6.922239274154 - -15.617016259271 220.685172474967 43.617088202853 - -6.922239274154 43.617088202853 364.437112613194 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.233688 0.514713 0.514713 -1.263113 - 1 0 1 0 0.023383 -1.321708 -1.321708 2.666799 - 1 0 0 1 -0.022352 -0.781324 -0.781324 1.540297 - - 2 2 0 0 -19.365359 -72.763466 -72.763466 126.161574 - 2 1 1 0 0.543069 -5.354075 -5.354075 11.251218 - 2 1 0 1 -0.315233 -1.969618 -1.969618 3.624002 - 2 0 2 0 -19.611969 -64.751753 -64.751753 109.891537 - 2 0 1 1 0.357795 13.364325 13.364325 -26.370855 - 2 0 0 2 -21.112582 -20.685274 -20.685274 20.257966 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.423498 -1.279821 0.267456 -0.001859 0.002983 -0.006184 - 2 C 0.119261 0.038106 0.268268 -0.006039 0.014040 -0.031985 - 3 H -3.039552 -1.775855 -1.657252 -0.003185 -0.002064 -0.000701 - 4 H -3.906727 -0.091958 1.083520 -0.000586 -0.000622 -0.002284 - 5 H -2.259995 -3.013630 1.351549 0.003559 0.006138 -0.002636 - 6 C 2.345179 -1.110322 0.518481 -0.000654 0.000872 -0.022946 - 7 H 2.450270 -2.927903 1.386657 -0.005574 0.016361 0.005084 - 8 H 4.058945 -0.004580 0.282056 -0.002532 0.004416 -0.002567 - 9 H 0.308221 1.150998 -2.584475 0.027211 -0.084377 -0.001973 - 10 C 0.078608 2.655456 -0.718060 -0.008751 0.023432 0.031837 - 11 H -1.459171 3.838250 0.150033 -0.002176 0.013304 0.032619 - 12 H 1.867597 3.670957 -0.488661 0.000587 0.005517 0.001737 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 7 energy= -156.289769 - string: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 452.5 - Time prior to 1st pass: 452.5 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.935D+05 #integrals = 8.853D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - Grid integrated density: 31.999961603121 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3466352184 -2.77D+02 1.23D-04 2.82D-05 453.3 - Grid integrated density: 31.999961621847 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3466403348 -5.12D-06 4.46D-05 2.21D-06 453.5 - Grid integrated density: 31.999961622047 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3466403393 -4.51D-09 2.26D-05 2.37D-06 453.9 - Grid integrated density: 31.999961622131 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3466406353 -2.96D-07 4.33D-06 7.73D-08 454.2 - Grid integrated density: 31.999961622157 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3466406446 -9.34D-09 1.14D-06 4.14D-09 454.5 - Grid integrated density: 31.999961622281 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3466406452 -5.82D-10 2.17D-07 8.23D-11 454.7 - Grid integrated density: 31.999961622254 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3466406452 -1.19D-11 9.75D-08 8.32D-12 455.0 - - - Total DFT energy = -156.346640645227 - One electron energy = -447.223281744834 - Coulomb energy = 194.889099423222 - Exchange-Corr. energy = -24.609320456754 - Nuclear repulsion energy = 120.596862133139 - - Numeric. integr. density = 31.999961622254 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009375D+01 - MO Center= 1.2D+00, -5.6D-01, 3.3D-01, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985324 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.148670D-01 - MO Center= 3.6D-02, 1.2D-01, -3.8D-03, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.343681 2 C s 45 0.255147 10 C s - 6 0.210833 1 C s 30 0.181590 6 C s - 11 0.168282 2 C s 10 -0.163537 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.938976D-01 - MO Center= -7.6D-01, -1.1D-01, -4.6D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.542815 1 C s 45 -0.349712 10 C s - 1 -0.176987 1 C s 2 0.167183 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.769921D-01 - MO Center= 5.0D-01, 1.3D-01, 5.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.415543 6 C s 45 -0.384858 10 C s - 26 0.172390 6 C s 25 -0.164984 6 C s - 12 0.151595 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.162868D-01 - MO Center= 3.0D-01, 1.7D-02, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.475109 2 C s 30 -0.270177 6 C s - 45 -0.225764 10 C s 6 -0.187065 1 C s - 27 -0.182960 6 C px 43 -0.164991 10 C py - 3 0.151486 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.586222D-01 - MO Center= -5.3D-02, 4.2D-01, -9.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.189540 10 C py 49 0.162459 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.451681D-01 - MO Center= 2.3D-01, -6.7D-02, 1.2D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.214523 2 C px 4 -0.192843 1 C py - 42 0.193315 10 C px 27 -0.176394 6 C px - 28 0.162477 6 C py 30 -0.160596 6 C s - 16 0.155402 2 C px - - Vector 11 Occ=2.000000D+00 E=-4.392107D-01 - MO Center= -8.4D-02, 3.4D-02, -2.4D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.206090 10 C pz 28 0.193720 6 C py - - Vector 12 Occ=2.000000D+00 E=-3.929808D-01 - MO Center= -1.0D+00, -1.4D-01, -2.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.325513 1 C pz 9 0.259237 1 C pz - 19 -0.216056 3 H s 20 -0.201059 3 H s - 44 -0.160520 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.721434D-01 - MO Center= -3.4D-01, -4.1D-01, 2.5D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.213069 1 C py 27 0.211535 6 C px - 3 0.205281 1 C px 23 0.178167 5 H s - 8 -0.174567 1 C py 21 -0.166235 4 H s - 22 -0.164370 4 H s 24 0.162917 5 H s - 7 0.158418 1 C px 36 0.156320 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.519910D-01 - MO Center= -5.4D-02, 7.2D-01, -1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.274351 10 C px 12 -0.240781 2 C px - 46 0.225841 10 C px 52 0.215891 12 H s - 51 0.201294 12 H s 3 0.195088 1 C px - 27 0.152783 6 C px 7 0.151816 1 C px - - Vector 15 Occ=2.000000D+00 E=-3.264218D-01 - MO Center= 2.1D-01, 2.0D-01, -5.3D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.293736 2 C py 43 -0.228027 10 C py - 17 0.211139 2 C py 44 0.193236 10 C pz - 35 0.174225 7 H s 28 -0.170756 6 C py - 47 -0.171583 10 C py 48 0.157413 10 C pz - 34 0.152484 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.351819D-01 - MO Center= 5.6D-01, -2.0D-01, 1.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.354290 6 C pz 29 0.325600 6 C pz - 18 0.321706 2 C pz 14 0.301347 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.794492D-02 - MO Center= 4.1D-01, -2.5D-01, 1.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.618119 2 C pz 33 -0.593067 6 C pz - 20 0.411397 3 H s 14 0.362971 2 C pz - 39 0.310154 9 H s 29 -0.303100 6 C pz - 32 -0.226240 6 C py 17 0.167292 2 C py - 9 0.160843 1 C pz 22 -0.161192 4 H s - - Vector 18 Occ=0.000000D+00 E= 1.101765D-01 - MO Center= -4.3D-01, 5.9D-01, -3.4D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.267996 10 C s 6 1.048335 1 C s - 39 -0.860414 9 H s 50 -0.734882 11 H s - 22 -0.659296 4 H s 20 -0.576058 3 H s - 30 0.511570 6 C s 52 -0.455927 12 H s - 37 -0.432252 8 H s 24 -0.424532 5 H s - - Vector 19 Occ=0.000000D+00 E= 1.469687D-01 - MO Center= 1.8D-01, 3.3D-01, -2.6D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.940020 5 H s 52 0.928012 12 H s - 46 -0.761541 10 C px 37 0.640809 8 H s - 39 -0.633034 9 H s 6 -0.615776 1 C s - 50 -0.558719 11 H s 30 -0.523447 6 C s - 31 -0.473023 6 C px 8 0.458326 1 C py - - Vector 20 Occ=0.000000D+00 E= 1.695168D-01 - MO Center= 4.4D-01, -4.3D-01, 3.3D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.029224 7 H s 37 -0.886046 8 H s - 24 0.841019 5 H s 32 0.746598 6 C py - 8 0.699945 1 C py 52 -0.514159 12 H s - 50 0.436569 11 H s 46 0.382787 10 C px - 33 -0.325920 6 C pz 48 -0.321975 10 C pz - - Vector 21 Occ=0.000000D+00 E= 1.792315D-01 - MO Center= -1.0D+00, 3.6D-01, -1.5D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.525903 1 C s 22 -1.368087 4 H s - 45 -1.205480 10 C s 39 0.962481 9 H s - 52 0.697603 12 H s 20 -0.578556 3 H s - 7 -0.512222 1 C px 48 0.456921 10 C pz - 8 0.372938 1 C py 46 -0.303028 10 C px - - Vector 22 Occ=0.000000D+00 E= 1.833923D-01 - MO Center= -4.6D-01, 1.4D-01, -2.7D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.086606 1 C s 20 -1.057625 3 H s - 50 1.054768 11 H s 30 -0.755803 6 C s - 48 -0.640580 10 C pz 37 0.630371 8 H s - 39 -0.590439 9 H s 24 -0.574903 5 H s - 47 -0.569667 10 C py 9 -0.545934 1 C pz - - Vector 23 Occ=0.000000D+00 E= 2.016726D-01 - MO Center= 7.7D-01, 1.2D-01, 2.6D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.650387 6 C s 45 -1.162221 10 C s - 35 -1.014888 7 H s 37 -0.946246 8 H s - 52 0.879098 12 H s 50 0.619051 11 H s - 48 -0.472695 10 C pz 6 -0.456114 1 C s - 22 0.446809 4 H s 17 0.421508 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.110491D-01 - MO Center= -1.1D+00, 7.1D-02, -3.7D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.261414 3 H s 9 1.100183 1 C pz - 39 -0.823815 9 H s 50 0.813001 11 H s - 22 -0.774724 4 H s 48 -0.698991 10 C pz - 24 -0.566463 5 H s 45 -0.505151 10 C s - 15 0.498534 2 C s 52 0.390116 12 H s - - Vector 25 Occ=0.000000D+00 E= 2.356644D-01 - MO Center= 3.6D-02, -1.7D-01, 3.0D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.075420 5 H s 35 -0.950001 7 H s - 52 -0.862574 12 H s 46 0.786499 10 C px - 8 0.732563 1 C py 22 -0.720828 4 H s - 45 0.718414 10 C s 50 0.677937 11 H s - 37 0.610739 8 H s 7 -0.561736 1 C px - - Vector 26 Occ=0.000000D+00 E= 2.601556D-01 - MO Center= -4.1D-01, 8.1D-02, -5.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.866443 2 C s 6 -1.138645 1 C s - 47 1.058314 10 C py 45 -1.046752 10 C s - 7 -1.035282 1 C px 30 -0.720870 6 C s - 16 -0.679617 2 C px 8 -0.561475 1 C py - 39 0.381625 9 H s 52 -0.371974 12 H s - - Vector 27 Occ=0.000000D+00 E= 3.421776D-01 - MO Center= 2.6D-01, 9.3D-02, 2.6D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.878750 2 C py 32 -1.368797 6 C py - 45 -1.329290 10 C s 16 1.313430 2 C px - 47 1.261699 10 C py 7 1.222446 1 C px - 37 1.192233 8 H s 6 1.126493 1 C s - 35 -1.085058 7 H s 18 -0.532050 2 C pz - - Vector 28 Occ=0.000000D+00 E= 4.255330D-01 - MO Center= 1.0D+00, -4.4D-01, 2.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.972306 6 C s 16 2.713708 2 C px - 31 2.538002 6 C px 15 2.353748 2 C s - 17 -1.394755 2 C py 32 -1.209557 6 C py - 8 0.898330 1 C py 46 -0.766752 10 C px - 52 0.627927 12 H s 24 0.545271 5 H s - - Vector 29 Occ=0.000000D+00 E= 6.498977D-01 - MO Center= -5.9D-01, 3.2D-01, -1.2D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.626026 1 C py 46 -0.514881 10 C px - 47 -0.501213 10 C py 4 -0.497113 1 C py - 42 0.442660 10 C px 15 -0.361589 2 C s - 23 0.359597 5 H s 51 0.343559 12 H s - 27 -0.299240 6 C px 43 0.299183 10 C py - - - center of mass - -------------- - x = -0.02189359 y = 0.09374915 z = 0.06215282 - - moments of inertia (a.u.) - ------------------ - 199.688096058424 -15.974983337500 -10.998506412787 - -15.974983337500 222.716270738687 50.038985026174 - -10.998506412787 50.038985026174 362.920158749411 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.178750 0.793887 0.793887 -1.766524 - 1 0 1 0 0.038998 -1.645787 -1.645787 3.330571 - 1 0 0 1 -0.073667 -0.740522 -0.740522 1.407376 - - 2 2 0 0 -19.184469 -72.053394 -72.053394 124.922319 - 2 1 1 0 0.411187 -5.422265 -5.422265 11.255716 - 2 1 0 1 -0.143218 -3.182715 -3.182715 6.222212 - 2 0 2 0 -19.406088 -65.264020 -65.264020 111.121952 - 2 0 1 1 -0.038926 15.384247 15.384247 -30.807421 - 2 0 0 2 -20.752043 -21.760783 -21.760783 22.769523 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.407935 -1.297766 0.270851 -0.001136 0.002217 -0.005173 - 2 C 0.118513 0.039540 0.268240 -0.002607 0.004312 -0.011875 - 3 H -3.106983 -1.651746 -1.660198 -0.003929 -0.002196 -0.001020 - 4 H -3.849212 -0.164476 1.226534 0.000825 -0.000264 -0.002335 - 5 H -2.218857 -3.108264 1.221733 0.003009 0.005345 -0.002320 - 6 C 2.336109 -1.067229 0.616009 -0.002657 0.002236 -0.015431 - 7 H 2.447004 -2.938187 1.387375 -0.005100 0.011495 0.002783 - 8 H 4.062431 0.014047 0.376247 -0.002171 0.003197 -0.002338 - 9 H -0.097306 1.788539 -2.730433 0.017336 -0.044443 0.009453 - 10 C 0.046196 2.644483 -0.808042 -0.004185 0.006838 0.003418 - 11 H -1.408599 3.828108 0.142533 0.001517 0.007452 0.023741 - 12 H 1.847703 3.648385 -0.638770 -0.000902 0.003810 0.001096 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 8 energy= -156.346641 - string: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 455.7 - Time prior to 1st pass: 455.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.923D+05 #integrals = 8.832D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3675111154 -2.76D+02 5.21D-05 6.70D-06 456.3 - d= 0,ls=0.0,diis 2 -156.3675125649 -1.45D-06 9.77D-06 7.20D-08 456.5 - d= 0,ls=0.0,diis 3 -156.3675125754 -1.05D-08 3.64D-06 5.27D-08 456.8 - d= 0,ls=0.0,diis 4 -156.3675125820 -6.65D-09 7.11D-07 9.77D-10 457.1 - d= 0,ls=0.0,diis 5 -156.3675125821 -8.06D-11 3.28D-07 4.15D-10 457.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3675125822 -5.16D-11 9.07D-08 2.44D-11 457.7 - d= 0,ls=0.0,diis 7 -156.3675125822 -3.92D-12 2.14D-08 3.74D-13 458.0 - - - Total DFT energy = -156.367512582168 - One electron energy = -446.078736163271 - Coulomb energy = 194.318559977540 - Exchange-Corr. energy = -24.608773979598 - Nuclear repulsion energy = 120.001437583161 - - Numeric. integr. density = 31.999996632642 - - Total iterative time = 2.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009785D+01 - MO Center= 1.2D+00, -5.5D-01, 3.5D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985187 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.078036D-01 - MO Center= 2.1D-02, 8.1D-02, 3.1D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332415 2 C s 45 0.249335 10 C s - 6 0.226997 1 C s 30 0.194347 6 C s - 11 0.171024 2 C s 10 -0.162620 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.916800D-01 - MO Center= -6.8D-01, 9.3D-02, -8.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.508735 1 C s 45 -0.411411 10 C s - 1 -0.165983 1 C s 2 0.156745 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.786967D-01 - MO Center= 4.1D-01, 4.0D-02, 6.0D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.415295 6 C s 45 -0.346441 10 C s - 6 -0.217705 1 C s 26 0.173445 6 C s - 25 -0.164992 6 C s 12 0.162651 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.177845D-01 - MO Center= 3.5D-01, -9.5D-02, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470786 2 C s 30 -0.277217 6 C s - 45 -0.201994 10 C s 27 -0.187901 6 C px - 6 -0.186162 1 C s 43 -0.153944 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.514589D-01 - MO Center= 3.3D-01, -1.1D-01, 1.4D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.236480 6 C py 3 -0.167524 1 C px - 34 -0.152681 7 H s 13 0.151136 2 C py - - Vector 10 Occ=2.000000D+00 E=-4.446209D-01 - MO Center= 1.3D-01, 3.6D-02, 3.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.195690 2 C px 4 0.194001 1 C py - 27 0.191347 6 C px 42 -0.179716 10 C px - 51 -0.150555 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.383212D-01 - MO Center= -5.1D-01, 5.2D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.261148 10 C pz 48 0.187124 10 C pz - 38 -0.171932 9 H s 5 0.166504 1 C pz - 39 -0.150555 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.895702D-01 - MO Center= -1.0D+00, 1.3D-01, -2.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.305100 1 C pz 9 0.243186 1 C pz - 44 -0.207263 10 C pz 19 -0.197082 3 H s - 20 -0.181911 3 H s 48 -0.167339 10 C pz - 21 0.153287 4 H s - - Vector 13 Occ=2.000000D+00 E=-3.702330D-01 - MO Center= -4.0D-01, -4.4D-01, 2.0D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.225329 1 C py 23 -0.197459 5 H s - 27 -0.191689 6 C px 3 -0.187936 1 C px - 8 0.183931 1 C py 24 -0.184612 5 H s - - Vector 14 Occ=2.000000D+00 E=-3.576378D-01 - MO Center= 4.7D-02, 7.8D-01, -2.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.284174 10 C px 12 -0.240801 2 C px - 46 0.236283 10 C px 52 0.190170 12 H s - 51 0.188571 12 H s 3 0.179112 1 C px - 27 0.166564 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.327834D-01 - MO Center= 2.2D-01, -6.7D-03, 6.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.275938 2 C py 43 -0.243873 10 C py - 17 0.191910 2 C py 47 -0.186956 10 C py - 28 -0.173434 6 C py 35 0.170418 7 H s - 4 -0.163592 1 C py 3 -0.157353 1 C px - 34 0.153339 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.405839D-01 - MO Center= 5.3D-01, -2.1D-01, 1.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.355795 6 C pz 29 0.328296 6 C pz - 18 0.305595 2 C pz 14 0.298025 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.851207D-02 - MO Center= 4.3D-01, -2.1D-01, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.600713 6 C pz 18 0.596165 2 C pz - 14 0.358103 2 C pz 20 0.342356 3 H s - 29 -0.316118 6 C pz 39 0.276695 9 H s - 32 -0.229418 6 C py 22 -0.215747 4 H s - 50 -0.206870 11 H s 17 0.193227 2 C py - - Vector 18 Occ=0.000000D+00 E= 1.179144D-01 - MO Center= -3.8D-01, 2.9D-01, -1.5D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.231314 1 C s 45 1.233896 10 C s - 39 -0.681562 9 H s 22 -0.664083 4 H s - 50 -0.649355 11 H s 20 -0.639427 3 H s - 30 0.631264 6 C s 52 -0.627657 12 H s - 24 -0.621635 5 H s 37 -0.521730 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.541780D-01 - MO Center= -1.3D-01, 3.8D-01, -9.5D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.865587 12 H s 24 0.818450 5 H s - 46 -0.820898 10 C px 50 -0.674155 11 H s - 39 -0.664758 9 H s 37 0.547599 8 H s - 22 -0.537579 4 H s 8 0.527297 1 C py - 31 -0.445872 6 C px 20 -0.437484 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.687252D-01 - MO Center= 4.8D-01, -3.9D-01, 3.0D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.013201 7 H s 37 -0.929663 8 H s - 32 0.739965 6 C py 24 0.714880 5 H s - 8 0.666679 1 C py 52 -0.493525 12 H s - 22 -0.412649 4 H s 50 0.398388 11 H s - 46 0.365414 10 C px 6 0.360829 1 C s - - Vector 21 Occ=0.000000D+00 E= 1.831784D-01 - MO Center= -8.8D-01, 3.0D-01, -2.0D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.795327 1 C s 45 -1.512718 10 C s - 22 -0.904315 4 H s 20 -0.857599 3 H s - 39 0.748683 9 H s 24 -0.707118 5 H s - 50 0.707354 11 H s 52 0.707863 12 H s - 7 -0.329860 1 C px 47 -0.273575 10 C py - - Vector 22 Occ=0.000000D+00 E= 1.909109D-01 - MO Center= -2.2D-01, 2.2D-01, -2.8D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.986769 6 C s 39 0.931172 9 H s - 48 0.761685 10 C pz 50 -0.749721 11 H s - 20 0.722363 3 H s 22 -0.702900 4 H s - 37 -0.652024 8 H s 9 0.605503 1 C pz - 35 -0.591999 7 H s 45 -0.522648 10 C s - - Vector 23 Occ=0.000000D+00 E= 1.993249D-01 - MO Center= 3.7D-01, -6.1D-02, 2.6D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.540931 6 C s 35 -0.933599 7 H s - 45 -0.865020 10 C s 37 -0.860019 8 H s - 52 0.693539 12 H s 22 0.664786 4 H s - 9 -0.635070 1 C pz 50 0.590884 11 H s - 6 -0.569528 1 C s 20 -0.541014 3 H s - - Vector 24 Occ=0.000000D+00 E= 2.087100D-01 - MO Center= -1.0D+00, 4.6D-01, -4.4D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.115194 3 H s 39 -1.032803 9 H s - 50 0.961308 11 H s 9 0.935920 1 C pz - 48 -0.889309 10 C pz 22 -0.836554 4 H s - 47 -0.349094 10 C py 15 0.305954 2 C s - 45 -0.252499 10 C s 52 0.250180 12 H s - - Vector 25 Occ=0.000000D+00 E= 2.354532D-01 - MO Center= 1.1D-01, -8.7D-02, 1.9D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.093522 5 H s 52 -0.990478 12 H s - 35 -0.841372 7 H s 46 0.831502 10 C px - 8 0.724565 1 C py 37 0.671716 8 H s - 45 0.609677 10 C s 22 -0.603760 4 H s - 50 0.570428 11 H s 7 -0.529437 1 C px - - Vector 26 Occ=0.000000D+00 E= 2.560160D-01 - MO Center= -3.7D-01, 1.6D-01, -9.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.867969 2 C s 45 -1.095547 10 C s - 6 -1.089692 1 C s 47 1.054310 10 C py - 7 -0.974710 1 C px 30 -0.739435 6 C s - 16 -0.638635 2 C px 8 -0.576829 1 C py - 39 0.353619 9 H s 31 0.320527 6 C px - - Vector 27 Occ=0.000000D+00 E= 3.448661D-01 - MO Center= 2.0D-01, 4.7D-02, 3.8D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.940273 2 C py 32 -1.326551 6 C py - 7 1.272263 1 C px 16 1.251494 2 C px - 45 -1.235909 10 C s 47 1.230774 10 C py - 37 1.154003 8 H s 6 1.137197 1 C s - 35 -1.105485 7 H s 31 -0.610180 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.343896D-01 - MO Center= 1.0D+00, -4.4D-01, 2.8D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.930375 6 C s 16 2.708987 2 C px - 31 2.552853 6 C px 15 2.340860 2 C s - 17 -1.370514 2 C py 32 -1.214395 6 C py - 8 0.912577 1 C py 46 -0.785692 10 C px - 18 0.684784 2 C pz 52 0.649274 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.496826D-01 - MO Center= -5.5D-01, 3.1D-01, -1.4D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.628506 1 C py 46 -0.578653 10 C px - 4 -0.497165 1 C py 42 0.456790 10 C px - 47 -0.386494 10 C py 23 0.361774 5 H s - 51 0.357086 12 H s 15 -0.328184 2 C s - 27 -0.300761 6 C px 43 0.273391 10 C py - - - center of mass - -------------- - x = -0.03130366 y = 0.10342728 z = 0.02809798 - - moments of inertia (a.u.) - ------------------ - 206.698190480291 -15.127378776236 -13.845291122968 - -15.127378776236 224.095649820298 55.338059031910 - -13.845291122968 55.338059031910 365.381386163849 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.170785 1.003292 1.003292 -2.177370 - 1 0 1 0 0.059646 -1.863360 -1.863360 3.786366 - 1 0 0 1 -0.074812 -0.223105 -0.223105 0.371399 - - 2 2 0 0 -19.095982 -71.570348 -71.570348 124.044714 - 2 1 1 0 0.297408 -5.075116 -5.075116 10.447641 - 2 1 0 1 0.024449 -4.074220 -4.074220 8.172890 - 2 0 2 0 -19.261871 -66.773028 -66.773028 114.284185 - 2 0 1 1 -0.378284 17.150698 17.150698 -34.679681 - 2 0 0 2 -20.618468 -22.669375 -22.669375 24.720283 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.387817 -1.326748 0.263055 -0.000538 0.001133 -0.002484 - 2 C 0.125556 0.036464 0.161180 -0.001420 0.001819 -0.003201 - 3 H -3.199788 -1.558572 -1.638607 -0.002278 -0.001252 -0.000544 - 4 H -3.760191 -0.249138 1.377979 0.000718 -0.000116 -0.001397 - 5 H -2.161280 -3.196249 1.099469 0.001315 0.002611 -0.001204 - 6 C 2.332674 -1.045930 0.662216 -0.001631 0.001504 -0.007562 - 7 H 2.437639 -2.944332 1.397440 -0.002885 0.005728 0.001016 - 8 H 4.080296 0.005205 0.453463 -0.001548 0.001667 -0.001395 - 9 H -0.503218 2.265867 -2.847709 0.009089 -0.019603 0.005780 - 10 C 0.003405 2.669221 -0.884716 -0.002142 0.002654 0.000699 - 11 H -1.350707 3.843971 0.173864 0.002432 0.002295 0.010315 - 12 H 1.836972 3.621572 -0.854914 -0.001112 0.001561 -0.000024 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 9 energy= -156.367513 - string: sum0,sum0_old= 4.6339873513995614E-002 4.6732573575811252E-002 1 T 0.10000000000000001 0 -@zts 2 0.002404 0.062806 -156.3732432 -156.2117627 -156.3732427 -156.2117627 -156.3179229 - string: Path Energy # 2 - string: 1 -156.37324321769617 - string: 2 -156.36755157889920 - string: 3 -156.34685797070333 - string: 4 -156.29046614141276 - string: 5 -156.21218241856877 - string: 6 -156.21176266150741 - string: 7 -156.28976885206606 - string: 8 -156.34664064522730 - string: 9 -156.36751258216808 - string: 10 -156.37324274697954 - string: iteration # 3 - string: = 4.6339873513995614E-003 - string: = 4.6339873513995614E-003 - string: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 458.7 - Time prior to 1st pass: 458.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.923D+05 #integrals = 8.777D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3676076899 -2.76D+02 1.62D-05 4.98D-07 459.5 - d= 0,ls=0.0,diis 2 -156.3676077714 -8.15D-08 3.09D-06 5.83D-09 459.8 - d= 0,ls=0.0,diis 3 -156.3676077718 -3.93D-10 1.21D-06 5.53D-09 460.1 - d= 0,ls=0.0,diis 4 -156.3676077725 -7.12D-10 3.15D-07 2.24D-10 460.4 - d= 0,ls=0.0,diis 5 -156.3676077725 -1.67D-11 1.49D-07 9.20D-11 460.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3676077725 -1.30D-11 2.50D-08 9.77D-13 461.0 - d= 0,ls=0.0,diis 7 -156.3676077725 -2.27D-13 1.15D-08 1.26D-13 461.3 - - - Total DFT energy = -156.367607772529 - One electron energy = -446.067539472208 - Coulomb energy = 194.312891663247 - Exchange-Corr. energy = -24.608653500109 - Nuclear repulsion energy = 119.995693536541 - - Numeric. integr. density = 31.999998367448 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009789D+01 - MO Center= 5.5D-02, 1.5D+00, 5.3D-03, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985186 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.077569D-01 - MO Center= 3.9D-02, 5.3D-02, 1.2D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332379 2 C s 30 0.249284 6 C s - 6 0.227061 1 C s 45 0.194430 10 C s - 11 0.171039 2 C s 10 -0.162615 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.916572D-01 - MO Center= -2.9D-01, -5.7D-01, 3.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.508384 1 C s 30 -0.411878 6 C s - 1 -0.165873 1 C s 2 0.156643 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.787068D-01 - MO Center= 1.9D-01, 4.1D-01, 4.8D-04, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.415301 10 C s 30 -0.346012 6 C s - 6 -0.218430 1 C s 13 0.199583 2 C py - 41 0.173442 10 C s 40 -0.164983 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.178055D-01 - MO Center= 3.7D-02, 4.4D-01, 2.7D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470750 2 C s 45 -0.277301 10 C s - 43 -0.209401 10 C py 30 -0.201837 6 C s - 6 -0.186143 1 C s 3 0.150540 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.514653D-01 - MO Center= 1.0D-02, 4.4D-01, 5.3D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.270347 10 C px 12 0.198563 2 C px - 46 0.172979 10 C px 4 -0.165441 1 C py - 28 0.162794 6 C py 49 -0.152951 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.446179D-01 - MO Center= 5.1D-02, 1.8D-01, 1.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.228270 2 C py 43 -0.222645 10 C py - 27 0.204113 6 C px 3 -0.182156 1 C px - 17 0.156857 2 C py 36 0.150495 8 H s - - Vector 11 Occ=2.000000D+00 E=-4.382262D-01 - MO Center= 1.9D-01, -6.7D-01, -4.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.273030 6 C pz 5 0.201510 1 C pz - 33 0.197959 6 C pz 38 -0.171657 9 H s - 39 -0.150439 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.895097D-01 - MO Center= -4.1D-01, -9.1D-01, -4.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.312014 1 C pz 9 0.248464 1 C pz - 29 -0.234085 6 C pz 19 -0.197449 3 H s - 33 -0.190282 6 C pz 20 -0.182297 3 H s - 23 0.152153 5 H s - - Vector 13 Occ=2.000000D+00 E=-3.702441D-01 - MO Center= -6.4D-01, -1.8D-02, 1.3D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.285334 1 C py 8 0.226281 1 C py - 21 0.197267 4 H s 42 0.186466 10 C px - 22 0.184443 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.576677D-01 - MO Center= 6.8D-01, -2.9D-01, -5.3D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.274207 6 C py 13 -0.237532 2 C py - 32 0.223348 6 C py 43 0.209759 10 C py - 37 0.189981 8 H s 36 0.188466 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.328326D-01 - MO Center= 5.4D-02, 2.8D-01, 1.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.290090 2 C px 3 -0.220565 1 C px - 27 -0.216917 6 C px 16 0.203026 2 C px - 42 -0.183816 10 C px 7 -0.179761 1 C px - 50 0.170357 11 H s 31 -0.167401 6 C px - 28 0.166490 6 C py 46 -0.156352 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.406134D-01 - MO Center= 2.0D-02, 6.6D-01, 4.4D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.376362 10 C pz 44 0.348551 10 C pz - 18 0.315379 2 C pz 14 0.309746 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.846357D-02 - MO Center= -2.0D-02, 5.7D-01, 6.3D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.640156 10 C pz 18 0.630310 2 C pz - 14 0.377201 2 C pz 20 0.343138 3 H s - 44 -0.337716 10 C pz 39 0.276279 9 H s - 24 -0.214607 5 H s 35 -0.207556 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.179388D-01 - MO Center= 3.8D-02, -4.2D-01, -2.6D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.231822 1 C s 30 1.233310 6 C s - 39 -0.680564 9 H s 24 -0.664397 5 H s - 35 -0.648465 7 H s 20 -0.638684 3 H s - 45 0.632014 10 C s 37 -0.628501 8 H s - 22 -0.622907 4 H s 52 -0.522257 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.542522D-01 - MO Center= 2.4D-01, -2.4D-01, 1.9D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.866471 8 H s 22 0.814988 4 H s - 32 -0.732983 6 C py 8 -0.677028 1 C py - 35 -0.679833 7 H s 39 -0.661457 9 H s - 52 0.549827 12 H s 24 -0.535647 5 H s - 47 -0.471843 10 C py 20 -0.441965 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.687449D-01 - MO Center= -1.9D-01, 7.3D-01, 1.1D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.012559 11 H s 52 -0.931356 12 H s - 46 0.846082 10 C px 22 0.718741 4 H s - 7 0.666256 1 C px 31 0.492104 6 C px - 37 -0.488873 8 H s 24 -0.424485 5 H s - 35 0.384788 7 H s 6 0.360251 1 C s - - Vector 21 Occ=0.000000D+00 E= 1.831975D-01 - MO Center= -2.0D-01, -8.7D-01, 4.6D-03, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.795066 1 C s 30 -1.514143 6 C s - 24 -0.900575 5 H s 20 -0.858912 3 H s - 39 0.751390 9 H s 22 -0.708635 4 H s - 35 0.706607 7 H s 37 0.707630 8 H s - 16 0.285414 2 C px 31 -0.260539 6 C px - - Vector 22 Occ=0.000000D+00 E= 1.908305D-01 - MO Center= 6.7D-02, -2.8D-01, -1.8D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.989212 10 C s 39 0.927539 9 H s - 33 0.872667 6 C pz 35 -0.746028 7 H s - 20 0.726124 3 H s 9 0.718366 1 C pz - 24 -0.702292 5 H s 52 -0.638463 12 H s - 50 -0.610174 11 H s 30 -0.520545 6 C s - - Vector 23 Occ=0.000000D+00 E= 1.993939D-01 - MO Center= 8.4D-02, 4.8D-01, 1.7D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.540870 10 C s 50 -0.927262 11 H s - 30 -0.868830 6 C s 52 -0.866249 12 H s - 37 0.696960 8 H s 24 0.651432 5 H s - 9 -0.630118 1 C pz 35 0.607604 7 H s - 6 -0.568289 1 C s 33 -0.530013 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.086029D-01 - MO Center= -1.0D-01, -1.1D+00, -1.6D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.117509 3 H s 39 -1.028796 9 H s - 9 0.965455 1 C pz 35 0.952816 7 H s - 33 -0.946180 6 C pz 24 -0.847559 5 H s - 15 0.313932 2 C s 5 0.248552 1 C pz - 30 -0.246221 6 C s 37 0.241741 8 H s - - Vector 25 Occ=0.000000D+00 E= 2.355086D-01 - MO Center= -8.7D-02, 2.5D-01, 1.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.093101 4 H s 37 -0.991405 8 H s - 32 0.873921 6 C py 8 -0.853778 1 C py - 50 -0.838934 11 H s 52 0.674691 12 H s - 46 -0.627377 10 C px 24 -0.601218 5 H s - 30 0.603274 6 C s 35 0.578086 7 H s - - Vector 26 Occ=0.000000D+00 E= 2.560259D-01 - MO Center= -7.5D-02, -3.4D-01, -7.5D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.868630 2 C s 30 -1.095980 6 C s - 6 -1.088754 1 C s 31 1.084025 6 C px - 7 -0.981120 1 C px 45 -0.740264 10 C s - 17 -0.698776 2 C py 8 -0.565097 1 C py - 47 0.371058 10 C py 39 0.356612 9 H s - - Vector 27 Occ=0.000000D+00 E= 3.448948D-01 - MO Center= 9.4D-02, 2.3D-01, 1.2D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.365607 2 C px 46 -1.498271 10 C px - 30 -1.235605 6 C s 52 1.153569 12 H s - 6 1.135992 1 C s 50 -1.105408 11 H s - 7 0.965442 1 C px 31 0.964095 6 C px - 32 -0.950887 6 C py 8 0.919595 1 C py - - Vector 28 Occ=0.000000D+00 E= 4.343481D-01 - MO Center= 5.3D-02, 1.2D+00, 3.1D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.109712 2 C py 45 -2.930037 10 C s - 47 2.874308 10 C py 15 2.339707 2 C s - 31 -0.899838 6 C px 7 0.850149 1 C px - 37 0.650279 8 H s 22 0.604160 4 H s - 6 0.457323 1 C s 8 -0.433822 1 C py - - Vector 29 Occ=0.000000D+00 E= 6.497055D-01 - MO Center= -2.8D-02, -5.7D-01, 2.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.623114 6 C px 8 0.497747 1 C py - 7 -0.486775 1 C px 27 -0.465759 6 C px - 3 0.432012 1 C px 21 -0.361592 4 H s - 36 -0.357345 8 H s 15 0.328153 2 C s - 43 0.329383 10 C py 32 0.310869 6 C py - - - center of mass - -------------- - x = -0.00734287 y = 0.06724174 z = 0.04199379 - - moments of inertia (a.u.) - ------------------ - 197.907708354284 -4.560602917835 16.896904377544 - -4.560602917835 213.536249846375 0.514686007522 - 16.896904377544 0.514686007522 384.824428437292 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.023739 0.157767 0.157767 -0.339273 - 1 0 1 0 -0.191723 -0.494062 -0.494062 0.796402 - 1 0 0 1 -0.031773 -0.581594 -0.581594 1.131415 - - 2 2 0 0 -18.897776 -75.044198 -75.044198 131.190621 - 2 1 1 0 0.172302 -1.465354 -1.465354 3.103011 - 2 1 0 1 -0.095533 5.316239 5.316239 -10.728011 - 2 0 2 0 -19.411281 -69.058101 -69.058101 118.704921 - 2 0 1 1 -0.103111 0.116173 0.116173 -0.335457 - 2 0 0 2 -20.711725 -16.682064 -16.682064 12.652404 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.443520 -1.227831 0.246318 0.001062 -0.001587 -0.001985 - 2 C -0.005526 0.265267 0.129138 0.001297 -0.002816 -0.002299 - 3 H -2.768876 -2.282786 -1.517429 -0.002122 -0.001496 -0.000525 - 4 H -4.046551 0.030947 0.549487 0.003055 -0.000362 -0.000670 - 5 H -2.377444 -2.619420 1.778366 0.000452 0.000263 -0.001454 - 6 C 2.333043 -1.307910 -0.181525 0.001061 -0.002756 0.001774 - 7 H 2.499039 -2.727613 1.331878 0.001634 0.003644 0.009942 - 8 H 4.059371 -0.172528 -0.186753 0.000741 -0.001699 0.000492 - 9 H 2.028797 -2.060397 -2.082641 -0.012878 0.017993 -0.000853 - 10 C 0.104289 2.768893 0.010000 0.001597 -0.003942 -0.006547 - 11 H -1.571210 3.912417 0.212531 0.003228 -0.004808 0.002802 - 12 H 1.907883 3.725267 -0.177612 0.000875 -0.002434 -0.000675 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 2 energy= -156.367608 - string: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 462.0 - Time prior to 1st pass: 462.0 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.935D+05 #integrals = 8.804D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - Grid integrated density: 31.999964302492 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3470928304 -2.77D+02 3.97D-05 2.62D-06 462.5 - Grid integrated density: 31.999964307036 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3470933066 -4.76D-07 1.39D-05 1.99D-07 462.8 - Grid integrated density: 31.999964307681 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3470933074 -7.97D-10 6.68D-06 2.14D-07 463.1 - Grid integrated density: 31.999964307587 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3470933341 -2.67D-08 1.31D-06 6.20D-09 463.4 - Grid integrated density: 31.999964307554 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3470933348 -7.19D-10 4.02D-07 5.63D-10 463.7 - Grid integrated density: 31.999964307576 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3470933349 -7.88D-11 6.58D-08 5.56D-12 464.0 - Grid integrated density: 31.999964307579 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3470933349 -2.84D-13 1.99D-08 3.69D-13 464.3 - - - Total DFT energy = -156.347093334885 - One electron energy = -447.210754644664 - Coulomb energy = 194.883211018655 - Exchange-Corr. energy = -24.609606338338 - Nuclear repulsion energy = 120.590056629462 - - Numeric. integr. density = 31.999964307579 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009382D+01 - MO Center= 5.0D-02, 1.5D+00, -2.0D-02, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985321 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.147298D-01 - MO Center= 7.6D-02, 4.9D-02, 1.2D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.343418 2 C s 30 0.255194 6 C s - 6 0.211018 1 C s 45 0.181841 10 C s - 11 0.168313 2 C s 10 -0.163505 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.938410D-01 - MO Center= -5.1D-01, -5.2D-01, 6.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.542357 1 C s 30 -0.350798 6 C s - 1 -0.176835 1 C s 2 0.167037 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.770425D-01 - MO Center= 3.1D-01, 4.5D-01, 3.0D-03, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.415542 10 C s 30 0.384324 6 C s - 13 -0.200389 2 C py 41 -0.172410 10 C s - 40 0.164990 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.162769D-01 - MO Center= 1.1D-01, 3.5D-01, 5.4D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.475150 2 C s 45 -0.270402 10 C s - 30 -0.225142 6 C s 43 -0.198169 10 C py - 6 -0.187093 1 C s 27 -0.159716 6 C px - 3 0.150803 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.584322D-01 - MO Center= 3.0D-01, -1.8D-01, 1.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.199713 6 C pz 42 -0.182586 10 C px - 34 0.162502 7 H s 33 0.150790 6 C pz - - Vector 10 Occ=2.000000D+00 E=-4.451577D-01 - MO Center= 1.9D-03, 3.3D-01, 5.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.238001 10 C py 13 0.227840 2 C py - 3 -0.187198 1 C px 27 0.179037 6 C px - 17 0.163865 2 C py 45 -0.160326 10 C s - - Vector 11 Occ=2.000000D+00 E=-4.392937D-01 - MO Center= -4.4D-02, -3.1D-02, -1.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.206564 10 C px 29 0.197310 6 C pz - 4 -0.150053 1 C py - - Vector 12 Occ=2.000000D+00 E=-3.929592D-01 - MO Center= -6.4D-01, -7.9D-01, -8.3D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.321523 1 C pz 9 0.256075 1 C pz - 19 -0.216284 3 H s 20 -0.201314 3 H s - 29 -0.193062 6 C pz 33 -0.162014 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.721505D-01 - MO Center= -6.0D-01, 3.3D-02, 1.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.287538 1 C py 8 0.227229 1 C py - 42 0.197223 10 C px 21 0.177775 4 H s - 23 -0.167452 5 H s 24 -0.165594 5 H s - 22 0.162580 4 H s 51 0.156130 12 H s - 52 0.155986 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.520120D-01 - MO Center= 5.7D-01, -3.4D-01, 6.6D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.222816 6 C py 3 0.218891 1 C px - 37 0.215832 8 H s 36 0.201376 8 H s - 13 -0.193646 2 C py 32 0.183162 6 C py - 27 0.173820 6 C px 7 0.165293 1 C px - 43 0.161415 10 C py - - Vector 15 Occ=2.000000D+00 E=-3.264989D-01 - MO Center= 2.4D-01, 1.6D-01, 8.5D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.265205 2 C px 28 0.230801 6 C py - 16 0.195525 2 C px 32 0.182359 6 C py - 27 -0.177715 6 C px 50 0.174543 11 H s - 3 -0.164626 1 C px 42 -0.160021 10 C px - 49 0.152761 11 H s - - Vector 16 Occ=2.000000D+00 E=-2.353409D-01 - MO Center= 4.6D-02, 6.7D-01, -2.1D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.374744 10 C pz 44 0.346548 10 C pz - 18 0.318493 2 C pz 14 0.301469 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.792236D-02 - MO Center= -6.5D-02, 5.7D-01, -1.1D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.646507 2 C pz 48 -0.628587 10 C pz - 20 0.412011 3 H s 14 0.377811 2 C pz - 44 -0.324931 10 C pz 39 0.309748 9 H s - 24 -0.160162 5 H s 6 -0.152087 1 C s - 9 0.152054 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.104458D-01 - MO Center= 2.9D-01, -6.5D-01, -1.2D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.267154 6 C s 6 1.055117 1 C s - 39 -0.855085 9 H s 35 -0.733469 7 H s - 24 -0.661229 5 H s 20 -0.577928 3 H s - 45 0.515260 10 C s 37 -0.460481 8 H s - 52 -0.435827 12 H s 22 -0.430907 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.472023D-01 - MO Center= 3.4D-01, 5.7D-02, 2.7D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.934516 4 H s 37 0.927840 8 H s - 32 -0.653835 6 C py 52 0.641160 12 H s - 39 -0.633998 9 H s 6 -0.603703 1 C s - 35 -0.568928 7 H s 45 -0.521157 10 C s - 31 -0.484241 6 C px 47 -0.477295 10 C py - - Vector 20 Occ=0.000000D+00 E= 1.695832D-01 - MO Center= -2.5D-01, 7.3D-01, 1.4D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.026947 11 H s 52 -0.893051 12 H s - 22 0.848580 4 H s 46 0.839531 10 C px - 7 0.729970 1 C px 37 -0.505838 8 H s - 31 0.447012 6 C px 35 0.416152 7 H s - 24 -0.329382 5 H s 16 0.304610 2 C px - - Vector 21 Occ=0.000000D+00 E= 1.792841D-01 - MO Center= -2.1D-01, -1.0D+00, 8.0D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.506769 1 C s 24 -1.364086 5 H s - 30 -1.206109 6 C s 39 0.979152 9 H s - 37 0.700208 8 H s 8 -0.573991 1 C py - 20 -0.559912 3 H s 33 0.522559 6 C pz - 9 0.295495 1 C pz 16 0.214568 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.833711D-01 - MO Center= -1.3D-01, -4.5D-01, -1.7D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.116746 1 C s 20 -1.068732 3 H s - 35 1.053885 7 H s 33 -0.799719 6 C pz - 45 -0.761226 10 C s 9 -0.621408 1 C pz - 52 0.615670 12 H s 39 -0.574088 9 H s - 22 -0.570148 4 H s 50 0.450377 11 H s - - Vector 23 Occ=0.000000D+00 E= 2.017419D-01 - MO Center= 4.4D-01, 7.3D-01, 1.6D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.644749 10 C s 30 -1.168497 6 C s - 50 -1.009761 11 H s 52 -0.945063 12 H s - 37 0.884201 8 H s 35 0.635102 7 H s - 33 -0.497163 6 C pz 17 -0.465750 2 C py - 6 -0.453202 1 C s 24 0.435810 5 H s - - Vector 24 Occ=0.000000D+00 E= 2.110156D-01 - MO Center= -4.7D-01, -9.5D-01, -1.9D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.261481 3 H s 9 1.081405 1 C pz - 39 -0.822711 9 H s 35 0.804973 7 H s - 24 -0.781862 5 H s 33 -0.749049 6 C pz - 22 -0.569252 4 H s 15 0.501272 2 C s - 30 -0.491626 6 C s 37 0.378080 8 H s - - Vector 25 Occ=0.000000D+00 E= 2.357247D-01 - MO Center= -2.1D-01, 2.5D-01, 2.3D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.075981 4 H s 50 -0.944138 11 H s - 37 -0.865313 8 H s 8 -0.857060 1 C py - 32 0.852744 6 C py 24 -0.719800 5 H s - 30 0.711173 6 C s 35 0.684095 7 H s - 46 -0.636682 10 C px 52 0.615600 12 H s - - Vector 26 Occ=0.000000D+00 E= 2.601789D-01 - MO Center= -1.7D-01, -3.3D-01, 2.1D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.867242 2 C s 6 -1.135856 1 C s - 31 1.103695 6 C px 30 -1.048757 6 C s - 7 -0.982714 1 C px 45 -0.723520 10 C s - 17 -0.709952 2 C py 8 -0.648216 1 C py - 39 0.386574 9 H s 37 -0.368747 8 H s - - Vector 27 Occ=0.000000D+00 E= 3.422138D-01 - MO Center= 1.7D-01, 2.6D-01, 2.2D-03, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.339328 2 C px 46 -1.494984 10 C px - 30 -1.327358 6 C s 52 1.191762 12 H s - 6 1.125292 1 C s 50 -1.085340 11 H s - 31 1.021467 6 C px 7 0.919385 1 C px - 8 0.895807 1 C py 32 -0.889612 6 C py - - Vector 28 Occ=0.000000D+00 E= 4.255081D-01 - MO Center= 5.7D-02, 1.2D+00, -1.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.087548 2 C py 45 -2.972663 10 C s - 47 2.813074 10 C py 15 2.352741 2 C s - 31 -0.863211 6 C px 7 0.837705 1 C px - 37 0.629522 8 H s 22 0.542900 4 H s - 6 0.483409 1 C s 52 -0.411388 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.499409D-01 - MO Center= -4.3D-02, -6.1D-01, 4.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.684281 6 C px 8 0.560268 1 C py - 27 -0.473460 6 C px 7 -0.454231 1 C px - 3 0.429804 1 C px 15 0.362043 2 C s - 21 -0.359049 4 H s 36 -0.344123 8 H s - 4 -0.311033 1 C py 43 0.312025 10 C py - - - center of mass - -------------- - x = -0.01639175 y = 0.08814998 z = 0.07103369 - - moments of inertia (a.u.) - ------------------ - 195.299794045598 -8.841316486830 14.834775303219 - -8.841316486830 211.120610748576 4.834954624113 - 14.834775303219 4.834954624113 379.042741259976 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.045267 0.322143 0.322143 -0.689554 - 1 0 1 0 -0.188665 -0.899791 -0.899791 1.610916 - 1 0 0 1 -0.035637 -0.994717 -0.994717 1.953798 - - 2 2 0 0 -18.985979 -74.058270 -74.058270 129.130560 - 2 1 1 0 0.344078 -2.911294 -2.911294 6.166666 - 2 1 0 1 0.076366 4.670273 4.670273 -9.264181 - 2 0 2 0 -19.750471 -68.083470 -68.083470 116.416469 - 2 0 1 1 -0.330929 1.403780 1.403780 -3.138488 - 2 0 0 2 -20.640215 -16.835063 -16.835063 13.029911 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.430584 -1.256268 0.264552 0.002095 -0.003257 -0.004180 - 2 C -0.022885 0.284869 0.234051 0.004005 -0.006986 -0.009586 - 3 H -2.799514 -2.165647 -1.573996 -0.003686 -0.002605 -0.000994 - 4 H -4.018930 -0.028539 0.698162 0.006403 -0.000433 -0.001300 - 5 H -2.327792 -2.771890 1.667403 0.000510 0.000160 -0.002393 - 6 C 2.321407 -1.241027 -0.121700 0.003164 -0.005806 0.005436 - 7 H 2.459772 -2.780208 1.302977 0.003541 0.003983 0.024072 - 8 H 4.055050 -0.121536 0.025866 0.002530 -0.002308 0.002046 - 9 H 1.810811 -1.467129 -2.153802 -0.030194 0.037216 -0.004562 - 10 C 0.094431 2.769854 -0.038716 0.002912 -0.007177 -0.013697 - 11 H -1.560781 3.914672 0.202819 0.006708 -0.008879 0.006247 - 12 H 1.917611 3.686626 -0.244756 0.002011 -0.003909 -0.001089 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 3 energy= -156.347093 - string: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 465.0 - Time prior to 1st pass: 465.0 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.843D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - Grid integrated density: 32.000039093948 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2908289869 -2.77D+02 5.83D-05 5.82D-06 465.8 - Grid integrated density: 32.000039087762 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2908302072 -1.22D-06 2.46D-05 5.07D-07 466.2 - Grid integrated density: 32.000039088445 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2908301973 9.91D-09 1.28D-05 6.27D-07 466.5 - Grid integrated density: 32.000039088507 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2908302782 -8.09D-08 2.78D-06 2.45D-08 466.8 - Grid integrated density: 32.000039088404 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2908302811 -2.89D-09 1.07D-06 3.30D-09 467.0 - Grid integrated density: 32.000039088430 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2908302815 -4.48D-10 2.24D-07 8.44D-11 467.3 - Grid integrated density: 32.000039088454 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2908302816 -1.43D-11 9.52D-08 5.57D-12 467.6 - - - Total DFT energy = -156.290830281552 - One electron energy = -447.362057367872 - Coulomb energy = 194.913679073119 - Exchange-Corr. energy = -24.564973127090 - Nuclear repulsion energy = 120.722521140291 - - Numeric. integr. density = 32.000039088454 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008790D+01 - MO Center= 4.0D-02, 1.5D+00, -7.7D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985460 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.260031D-01 - MO Center= 1.1D-01, 4.8D-02, -1.3D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.381585 2 C s 30 0.238946 6 C s - 6 0.191218 1 C s 10 -0.167300 2 C s - 11 0.165323 2 C s 45 0.158526 10 C s - - Vector 6 Occ=2.000000D+00 E=-6.974439D-01 - MO Center= -6.8D-01, -4.8D-01, 9.1D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.562483 1 C s 30 -0.279940 6 C s - 1 -0.183995 1 C s 2 0.174081 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.718024D-01 - MO Center= 3.7D-01, 4.9D-01, 2.1D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.415936 10 C s 30 0.401176 6 C s - 13 -0.201976 2 C py 41 -0.169688 10 C s - 40 0.163706 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.211400D-01 - MO Center= 3.3D-01, 1.5D-01, 8.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468986 2 C s 30 -0.275680 6 C s - 45 -0.266950 10 C s 6 -0.180494 1 C s - 27 -0.177061 6 C px 43 -0.166850 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.691798D-01 - MO Center= 1.4D-01, -1.6D-01, -1.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.172389 10 C px 29 -0.170253 6 C pz - 12 0.157521 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.465490D-01 - MO Center= -3.1D-02, 2.5D-01, 9.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.228014 10 C py 13 0.221673 2 C py - 27 0.186481 6 C px 45 -0.186353 10 C s - 3 -0.176600 1 C px 17 0.173939 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.299384D-01 - MO Center= -3.9D-01, 4.2D-02, 2.0D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.222049 1 C pz 42 0.198394 10 C px - 9 0.171373 1 C pz 23 0.156839 5 H s - - Vector 12 Occ=2.000000D+00 E=-3.912622D-01 - MO Center= -5.6D-01, -4.0D-01, -9.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.263320 1 C pz 9 0.212485 1 C pz - 19 -0.195786 3 H s 20 -0.182814 3 H s - 29 -0.170484 6 C pz 43 0.153886 10 C py - - Vector 13 Occ=2.000000D+00 E=-3.732838D-01 - MO Center= -3.8D-01, 8.9D-02, 1.8D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.259771 1 C py 42 0.220366 10 C px - 8 0.206503 1 C py 23 -0.176615 5 H s - 24 -0.172076 5 H s 51 0.164772 12 H s - 52 0.160629 12 H s 46 0.156028 10 C px - 21 0.153755 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.520280D-01 - MO Center= 3.3D-01, -2.1D-01, 9.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.251267 1 C px 37 0.208090 8 H s - 7 0.195389 1 C px 27 0.195495 6 C px - 12 -0.188393 2 C px 36 0.185329 8 H s - 28 0.162226 6 C py 13 -0.160611 2 C py - 31 0.152768 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.238101D-01 - MO Center= 3.1D-01, -3.6D-02, -2.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.236622 6 C py 12 0.223760 2 C px - 32 0.185224 6 C py 16 0.174758 2 C px - 39 -0.174579 9 H s - - Vector 16 Occ=2.000000D+00 E=-2.130433D-01 - MO Center= 2.3D-01, 5.9D-01, -1.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.382337 10 C pz 44 0.339453 10 C pz - 18 0.297426 2 C pz 14 0.252630 2 C pz - 33 -0.216676 6 C pz 39 0.194808 9 H s - 29 -0.189705 6 C pz - - Vector 17 Occ=0.000000D+00 E= 3.461243D-02 - MO Center= -8.1D-02, 5.2D-01, -1.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.690679 2 C pz 48 -0.591362 10 C pz - 20 0.449444 3 H s 39 0.393910 9 H s - 14 0.383414 2 C pz 44 -0.297875 10 C pz - 45 0.184732 10 C s 6 -0.180549 1 C s - 9 0.164259 1 C pz - - Vector 18 Occ=0.000000D+00 E= 6.510760D-02 - MO Center= 8.1D-01, -6.4D-01, -5.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -1.091169 9 H s 30 1.034428 6 C s - 35 -0.559375 7 H s 33 -0.480584 6 C pz - 6 0.402175 1 C s 32 -0.313646 6 C py - 24 -0.308470 5 H s 20 -0.280676 3 H s - 15 0.250042 2 C s 45 0.250487 10 C s - - Vector 19 Occ=0.000000D+00 E= 1.352982D-01 - MO Center= -1.1D-01, 2.0D-01, 1.1D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.335511 1 C s 22 -0.953264 4 H s - 37 -0.874572 8 H s 52 -0.722776 12 H s - 45 0.633574 10 C s 24 -0.556595 5 H s - 31 0.521841 6 C px 47 0.504384 10 C py - 50 -0.459624 11 H s 20 -0.412797 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.633049D-01 - MO Center= 5.1D-01, -7.6D-01, 2.9D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.114107 7 H s 24 0.918456 5 H s - 37 -0.776847 8 H s 32 0.733961 6 C py - 33 -0.715990 6 C pz 8 0.629237 1 C py - 39 -0.612499 9 H s 50 0.404805 11 H s - 52 -0.317162 12 H s 9 -0.311299 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.691020D-01 - MO Center= -7.2D-01, 3.3D-01, 2.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.999280 4 H s 50 0.867736 11 H s - 24 -0.853841 5 H s 52 -0.830137 12 H s - 7 0.793557 1 C px 46 0.738090 10 C px - 8 -0.489834 1 C py 31 0.345626 6 C px - 16 0.293015 2 C px 30 -0.279047 6 C s - - Vector 22 Occ=0.000000D+00 E= 1.796205D-01 - MO Center= -3.1D-01, -6.2D-01, -6.2D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.696678 1 C s 20 -1.154308 3 H s - 30 -0.897921 6 C s 35 0.850402 7 H s - 24 -0.704924 5 H s 37 0.570444 8 H s - 45 -0.551636 10 C s 52 0.512945 12 H s - 22 -0.446967 4 H s 33 -0.448232 6 C pz - - Vector 23 Occ=0.000000D+00 E= 2.009176D-01 - MO Center= 7.7D-01, 6.1D-01, 1.2D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.502511 6 C s 45 -1.470385 10 C s - 37 -1.023914 8 H s 50 0.959885 11 H s - 52 0.917552 12 H s 35 -0.764488 7 H s - 15 -0.489985 2 C s 33 0.473750 6 C pz - 17 0.450265 2 C py 47 -0.421866 10 C py - - Vector 24 Occ=0.000000D+00 E= 2.089697D-01 - MO Center= -1.1D+00, -4.4D-01, -1.4D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.321158 3 H s 9 1.205740 1 C pz - 45 -0.944052 10 C s 22 -0.830848 4 H s - 24 -0.817515 5 H s 50 0.520297 11 H s - 15 0.473523 2 C s 52 0.445290 12 H s - 18 -0.410536 2 C pz 39 -0.403693 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.392010D-01 - MO Center= -1.7D-01, 3.1D-01, 2.4D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.049387 11 H s 22 -0.953757 4 H s - 32 -0.854444 6 C py 8 0.814264 1 C py - 37 0.807199 8 H s 24 0.783565 5 H s - 35 -0.735329 7 H s 46 0.715728 10 C px - 52 -0.675168 12 H s 30 -0.619309 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.563405D-01 - MO Center= -3.0D-01, -3.2D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.855008 2 C s 6 -1.229446 1 C s - 31 1.035381 6 C px 7 -1.013677 1 C px - 30 -0.859793 6 C s 45 -0.718654 10 C s - 17 -0.704962 2 C py 8 -0.686379 1 C py - 37 -0.381372 8 H s 50 0.362514 11 H s - - Vector 27 Occ=0.000000D+00 E= 3.441626D-01 - MO Center= 2.7D-01, 2.6D-01, -4.1D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.343044 2 C px 46 -1.452277 10 C px - 30 -1.438598 6 C s 52 1.170153 12 H s - 31 1.129181 6 C px 6 1.054398 1 C s - 50 -1.034961 11 H s 32 -0.966061 6 C py - 8 0.866273 1 C py 7 0.839771 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.156748D-01 - MO Center= 6.1D-02, 1.2D+00, -5.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.025869 2 C py 45 -2.900948 10 C s - 47 2.692967 10 C py 15 2.218722 2 C s - 31 -0.902010 6 C px 7 0.803677 1 C px - 37 0.646369 8 H s 22 0.487351 4 H s - 6 0.465848 1 C s 30 0.423226 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.485399D-01 - MO Center= -1.0D-01, -5.5D-01, 4.8D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.648660 6 C px 8 0.588955 1 C py - 27 -0.477128 6 C px 7 -0.414000 1 C px - 3 0.411104 1 C px 21 -0.363116 4 H s - 43 0.336729 10 C py 4 -0.324466 1 C py - 36 -0.313343 8 H s 23 0.303101 5 H s - - - center of mass - -------------- - x = -0.02274094 y = 0.10520767 z = 0.06530559 - - moments of inertia (a.u.) - ------------------ - 194.046971246513 -11.687827912320 11.834236535868 - -11.687827912320 210.448651829561 11.628173191567 - 11.834236535868 11.628173191567 375.832452688813 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.093860 0.472683 0.472683 -1.039225 - 1 0 1 0 -0.214311 -1.302175 -1.302175 2.390040 - 1 0 0 1 0.017274 -0.883842 -0.883842 1.784958 - - 2 2 0 0 -19.142938 -73.458558 -73.458558 127.774178 - 2 1 1 0 0.534501 -3.946941 -3.946941 8.428383 - 2 1 0 1 0.315207 3.789922 3.789922 -7.264638 - 2 0 2 0 -20.222154 -67.583787 -67.583787 114.945421 - 2 0 1 1 -0.611026 3.418232 3.418232 -7.447489 - 2 0 0 2 -20.756002 -17.163606 -17.163606 13.571210 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.422836 -1.278242 0.269162 0.002563 -0.004520 -0.004893 - 2 C -0.024436 0.287047 0.233391 0.013414 -0.019167 -0.025945 - 3 H -2.874914 -2.049016 -1.610225 -0.003274 -0.001973 -0.000756 - 4 H -3.977064 -0.074737 0.855799 0.007460 -0.000390 -0.001502 - 5 H -2.272571 -2.889703 1.556870 -0.000509 -0.000864 -0.002237 - 6 C 2.332519 -1.195374 -0.044187 0.010827 -0.010124 0.037013 - 7 H 2.441767 -2.827422 1.313802 0.005439 0.000224 0.034974 - 8 H 4.061551 -0.077415 0.168174 0.004721 -0.001639 0.002933 - 9 H 1.448657 -0.789872 -2.238205 -0.057717 0.061198 -0.026850 - 10 C 0.076528 2.772735 -0.145539 0.003886 -0.006957 -0.021574 - 11 H -1.550877 3.912534 0.203244 0.010264 -0.010973 0.009769 - 12 H 1.913579 3.668676 -0.341464 0.002927 -0.004814 -0.000933 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 4 energy= -156.290830 - string: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 468.3 - Time prior to 1st pass: 468.3 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.949D+05 #integrals = 8.830D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2123688066 -2.76D+02 5.28D-05 2.81D-06 469.0 - d= 0,ls=0.0,diis 2 -156.2123694799 -6.73D-07 1.39D-05 6.93D-08 469.3 - d= 0,ls=0.0,diis 3 -156.2123694823 -2.38D-09 8.88D-06 9.82D-08 469.6 - d= 0,ls=0.0,diis 4 -156.2123694926 -1.03D-08 3.96D-06 3.75D-08 469.9 - d= 0,ls=0.0,diis 5 -156.2123694980 -5.45D-09 9.07D-07 1.78D-09 470.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2123694983 -2.76D-10 2.47D-07 7.05D-11 470.5 - d= 0,ls=0.0,diis 7 -156.2123694983 -1.27D-11 1.20D-07 6.42D-12 470.8 - - - Total DFT energy = -156.212369498305 - One electron energy = -446.227587519107 - Coulomb energy = 194.296380589545 - Exchange-Corr. energy = -24.523642691810 - Nuclear repulsion energy = 120.242480123066 - - Numeric. integr. density = 31.999996243861 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008684D+01 - MO Center= 3.2D-02, 1.5D+00, -1.5D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985565 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.367030D-01 - MO Center= 8.8D-02, 5.6D-02, -6.4D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.451009 2 C s 6 0.189102 1 C s - 10 -0.174922 2 C s 30 0.173224 6 C s - 11 0.165852 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.018345D-01 - MO Center= -7.6D-01, -4.4D-01, 8.4D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.564352 1 C s 30 -0.205342 6 C s - 1 -0.186302 1 C s 2 0.177032 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.644640D-01 - MO Center= 4.4D-01, 4.2D-01, 4.9D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.400682 6 C s 45 -0.401362 10 C s - 13 -0.199789 2 C py 41 -0.160658 10 C s - 40 0.156674 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.321300D-01 - MO Center= 4.2D-01, 1.2D-01, 7.3D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468614 2 C s 30 -0.324592 6 C s - 45 -0.293691 10 C s 6 -0.168175 1 C s - 27 -0.154853 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.744634D-01 - MO Center= -9.8D-02, -1.1D-01, -2.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.173350 2 C px 42 0.167688 10 C px - 3 -0.156345 1 C px 16 0.155233 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.479724D-01 - MO Center= -7.0D-02, 1.6D-01, 1.1D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.202514 2 C py 43 -0.200620 10 C py - 45 -0.193315 10 C s 27 0.191901 6 C px - 4 0.190646 1 C py 17 0.170071 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.314484D-01 - MO Center= -6.5D-01, -2.8D-01, 2.7D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.290533 1 C pz 9 0.225491 1 C pz - 19 -0.159906 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.812343D-01 - MO Center= -4.7D-01, 8.0D-02, 5.3D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.241133 10 C py 13 0.229354 2 C py - 4 -0.194799 1 C py 21 -0.168534 4 H s - 22 -0.167691 4 H s 8 -0.158178 1 C py - 17 0.152097 2 C py - - Vector 13 Occ=2.000000D+00 E=-3.744504D-01 - MO Center= 9.9D-02, 1.2D-01, 1.5D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.233701 10 C px 4 0.180345 1 C py - 28 -0.168790 6 C py 46 0.166757 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.570026D-01 - MO Center= 1.8D-01, 3.1D-03, 5.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.210132 1 C px 7 0.163559 1 C px - 37 0.160548 8 H s 12 -0.157556 2 C px - 52 0.156380 12 H s 28 0.155480 6 C py - 42 0.155177 10 C px - - Vector 15 Occ=2.000000D+00 E=-3.416079D-01 - MO Center= 5.6D-02, -6.6D-02, -1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.223843 2 C px 39 -0.201249 9 H s - 14 0.180527 2 C pz 27 -0.175812 6 C px - 16 0.164218 2 C px 28 0.163961 6 C py - 5 -0.162478 1 C pz 18 0.159559 2 C pz - 20 0.156220 3 H s - - Vector 16 Occ=2.000000D+00 E=-1.662670D-01 - MO Center= 5.5D-01, 4.3D-01, -1.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.439136 10 C pz 33 -0.390786 6 C pz - 44 0.338952 10 C pz 29 -0.275927 6 C pz - 39 0.174528 9 H s 18 0.171911 2 C pz - 32 -0.156856 6 C py 28 -0.151119 6 C py - - Vector 17 Occ=0.000000D+00 E=-1.822027D-02 - MO Center= 7.0D-01, -9.3D-02, -5.9D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.825434 9 H s 30 -0.544442 6 C s - 33 0.466303 6 C pz 48 0.311983 10 C pz - 29 0.285795 6 C pz 45 -0.270580 10 C s - 38 0.244120 9 H s 35 0.219516 7 H s - 44 0.208608 10 C pz 6 -0.151918 1 C s - - Vector 18 Occ=0.000000D+00 E= 3.372728D-02 - MO Center= -2.5D-02, 2.3D-01, -4.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.792698 2 C pz 39 0.754803 9 H s - 20 0.500775 3 H s 48 -0.427617 10 C pz - 14 0.401390 2 C pz 15 -0.368043 2 C s - 44 -0.200414 10 C pz 6 -0.193008 1 C s - 9 0.181100 1 C pz 45 0.166646 10 C s - - Vector 19 Occ=0.000000D+00 E= 1.286561D-01 - MO Center= -3.4D-01, -1.6D-01, 2.8D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.437830 1 C s 24 -0.865649 5 H s - 22 -0.853074 4 H s 37 -0.684326 8 H s - 52 -0.647154 12 H s 30 0.609681 6 C s - 45 0.592055 10 C s 20 -0.481631 3 H s - 35 -0.474734 7 H s 31 0.472237 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.615490D-01 - MO Center= -3.8D-01, -7.9D-01, 5.0D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.079464 5 H s 22 -0.975583 4 H s - 8 0.931647 1 C py 35 0.917299 7 H s - 32 0.687634 6 C py 37 -0.650876 8 H s - 33 -0.380175 6 C pz 7 -0.269154 1 C px - 4 0.255455 1 C py 47 0.236745 10 C py - - Vector 21 Occ=0.000000D+00 E= 1.664861D-01 - MO Center= -9.6D-02, 4.4D-01, 1.8D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.928610 11 H s 52 -0.846763 12 H s - 7 0.812555 1 C px 46 0.747703 10 C px - 22 0.660271 4 H s 35 0.640554 7 H s - 37 -0.549912 8 H s 15 -0.434209 2 C s - 24 -0.431754 5 H s 16 0.412327 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.783584D-01 - MO Center= -3.1D-01, -4.1D-01, -1.5D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.779498 1 C s 20 -1.176293 3 H s - 30 -0.873476 6 C s 37 0.672439 8 H s - 35 0.664472 7 H s 45 -0.637415 10 C s - 24 -0.628812 5 H s 52 0.606377 12 H s - 22 -0.499915 4 H s 15 -0.495779 2 C s - - Vector 23 Occ=0.000000D+00 E= 2.026107D-01 - MO Center= 3.0D-01, -3.7D-01, 8.4D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.650604 6 C s 20 -0.926684 3 H s - 37 -0.918986 8 H s 35 -0.890665 7 H s - 9 -0.811239 1 C pz 45 -0.761197 10 C s - 15 -0.736915 2 C s 50 0.569958 11 H s - 24 0.525386 5 H s 52 0.493876 12 H s - - Vector 24 Occ=0.000000D+00 E= 2.074149D-01 - MO Center= -6.0D-01, 5.4D-01, -5.1D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.621698 10 C s 20 -0.992649 3 H s - 50 -0.955369 11 H s 9 -0.919698 1 C pz - 52 -0.872425 12 H s 22 0.743894 4 H s - 24 0.564448 5 H s 30 -0.481456 6 C s - 18 0.367293 2 C pz 37 0.367063 8 H s - - Vector 25 Occ=0.000000D+00 E= 2.461070D-01 - MO Center= -2.4D-01, -2.8D-01, 1.9D-01, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.710815 2 C s 6 -1.151538 1 C s - 7 -0.912946 1 C px 31 0.912435 6 C px - 45 -0.867467 10 C s 8 -0.724278 1 C py - 30 -0.688559 6 C s 35 0.561637 7 H s - 37 -0.536028 8 H s 17 -0.447663 2 C py - - Vector 26 Occ=0.000000D+00 E= 2.479587D-01 - MO Center= 1.9D-01, 4.3D-01, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.111795 11 H s 46 0.903842 10 C px - 52 -0.902575 12 H s 37 0.890292 8 H s - 32 -0.882697 6 C py 35 -0.812587 7 H s - 24 0.772538 5 H s 22 -0.705501 4 H s - 8 0.568728 1 C py 15 0.563450 2 C s - - Vector 27 Occ=0.000000D+00 E= 3.531141D-01 - MO Center= 3.7D-01, 1.5D-01, 5.5D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.355786 2 C px 30 -1.436232 6 C s - 15 1.312877 2 C s 46 -1.299983 10 C px - 32 -1.232821 6 C py 31 1.068898 6 C px - 52 0.974762 12 H s 50 -0.961511 11 H s - 6 0.947111 1 C s 7 0.860808 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.070639D-01 - MO Center= 1.6D-01, 9.2D-01, -7.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.820775 2 C py 47 2.364502 10 C py - 45 -2.351086 10 C s 15 1.423909 2 C s - 31 -1.264643 6 C px 37 0.784129 8 H s - 30 0.773098 6 C s 7 0.692653 1 C px - 52 -0.543561 12 H s 8 -0.523912 1 C py - - Vector 29 Occ=0.000000D+00 E= 6.473023D-01 - MO Center= -2.4D-01, -3.8D-01, 5.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.575803 1 C py 31 0.518508 6 C px - 7 -0.461906 1 C px 27 -0.443077 6 C px - 43 0.391547 10 C py 3 0.383262 1 C px - 21 -0.381570 4 H s 47 -0.377448 10 C py - 4 -0.361391 1 C py 23 0.313591 5 H s - - - center of mass - -------------- - x = -0.01291412 y = 0.10595688 z = 0.04595154 - - moments of inertia (a.u.) - ------------------ - 195.968737726820 -11.485875563470 5.118674583602 - -11.485875563470 213.997289675471 21.698715813781 - 5.118674583602 21.698715813781 378.774324178791 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.251134 0.370651 0.370651 -0.992435 - 1 0 1 0 -0.256453 -1.493227 -1.493227 2.730001 - 1 0 0 1 -0.012598 -0.630361 -0.630361 1.248124 - - 2 2 0 0 -19.499465 -73.975136 -73.975136 128.450807 - 2 1 1 0 0.878454 -3.972271 -3.972271 8.822995 - 2 1 0 1 0.108407 1.734309 1.734309 -3.360210 - 2 0 2 0 -20.874173 -67.981751 -67.981751 115.089328 - 2 0 1 1 -0.456784 6.498379 6.498379 -13.453543 - 2 0 0 2 -20.614300 -17.544170 -17.544170 14.474040 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.426749 -1.281274 0.266505 0.001583 -0.002529 -0.000944 - 2 C 0.027404 0.225626 0.094781 0.010828 -0.019790 -0.004436 - 3 H -2.959964 -1.968733 -1.611298 0.000879 0.000955 -0.000367 - 4 H -3.942282 -0.075058 0.960542 0.002737 -0.001276 -0.001231 - 5 H -2.248760 -2.928857 1.502193 -0.002076 -0.001300 -0.001662 - 6 C 2.385288 -1.199605 0.153145 -0.001864 0.000302 0.024541 - 7 H 2.444163 -2.869967 1.377880 0.002825 0.005564 0.020804 - 8 H 4.076940 -0.047175 0.215265 -0.001090 -0.000519 -0.000088 - 9 H 1.000688 -0.184414 -2.324937 -0.029895 0.039394 -0.028564 - 10 C 0.060453 2.790920 -0.292987 0.003621 -0.007194 -0.018915 - 11 H -1.542900 3.908970 0.210109 0.010935 -0.007692 0.011254 - 12 H 1.901300 3.681232 -0.410300 0.001517 -0.005917 -0.000392 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 5 energy= -156.212369 - string: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 471.4 - Time prior to 1st pass: 471.4 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.949D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2119099650 -2.76D+02 4.19D-05 2.40D-06 472.0 - d= 0,ls=0.0,diis 2 -156.2119104871 -5.22D-07 8.63D-06 4.86D-08 472.3 - d= 0,ls=0.0,diis 3 -156.2119104928 -5.77D-09 4.81D-06 3.41D-08 472.6 - d= 0,ls=0.0,diis 4 -156.2119104957 -2.88D-09 2.65D-06 1.23D-08 472.9 - d= 0,ls=0.0,diis 5 -156.2119104976 -1.85D-09 6.08D-07 1.43D-09 473.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2119104977 -1.95D-10 1.30D-07 3.62D-11 473.5 - d= 0,ls=0.0,diis 7 -156.2119104978 -6.42D-12 1.17D-07 4.76D-12 473.8 - - - Total DFT energy = -156.211910497753 - One electron energy = -446.216573143391 - Coulomb energy = 194.290538903967 - Exchange-Corr. energy = -24.523527681544 - Nuclear repulsion energy = 120.237651423215 - - Numeric. integr. density = 31.999993739954 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008700D+01 - MO Center= 1.3D+00, -6.2D-01, 2.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985566 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.368065D-01 - MO Center= 6.0D-02, 1.0D-01, -7.4D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.451705 2 C s 6 0.189177 1 C s - 10 -0.174999 2 C s 45 0.172366 10 C s - 11 0.165875 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.018742D-01 - MO Center= -8.1D-01, -3.6D-01, 7.0D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.564346 1 C s 45 -0.204130 10 C s - 1 -0.186328 1 C s 2 0.177069 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.643876D-01 - MO Center= 5.3D-01, 2.7D-01, 7.4D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.401127 6 C s 45 -0.400798 10 C s - 13 -0.175140 2 C py 26 0.160473 6 C s - 25 -0.156513 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.322281D-01 - MO Center= 2.7D-01, 3.9D-01, 2.5D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468605 2 C s 45 -0.325000 10 C s - 30 -0.294110 6 C s 43 -0.178727 10 C py - 6 -0.168007 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.745093D-01 - MO Center= -1.8D-01, 2.8D-02, -4.8D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.184072 1 C px 42 -0.155585 10 C px - - Vector 10 Occ=2.000000D+00 E=-4.479779D-01 - MO Center= 4.5D-02, -3.7D-02, 1.4D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.216325 1 C py 27 0.204990 6 C px - 30 0.193088 6 C s 13 0.155136 2 C py - 42 -0.154458 10 C px 8 0.152684 1 C py - - Vector 11 Occ=2.000000D+00 E=-4.315118D-01 - MO Center= -6.1D-01, -3.5D-01, 4.0D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.271047 1 C pz 9 0.211092 1 C pz - 28 0.168236 6 C py 19 -0.159726 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.810847D-01 - MO Center= -2.3D-01, -3.6D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -0.178204 6 C py 5 0.175452 1 C pz - 27 0.172280 6 C px 23 0.169896 5 H s - 24 0.168961 5 H s 43 -0.163791 10 C py - 12 -0.161329 2 C px 13 0.151260 2 C py - - Vector 13 Occ=2.000000D+00 E=-3.744243D-01 - MO Center= 1.0D-01, 1.5D-01, 1.5D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.230389 10 C px 4 0.202681 1 C py - 28 -0.194719 6 C py 46 0.169552 10 C px - 8 0.163022 1 C py - - Vector 14 Occ=2.000000D+00 E=-3.571044D-01 - MO Center= 4.1D-02, 2.4D-01, 1.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.225521 1 C px 12 -0.223511 2 C px - 42 0.194075 10 C px 7 0.178097 1 C px - 27 0.173734 6 C px 52 0.159386 12 H s - 37 0.156309 8 H s 46 0.154943 10 C px - 16 -0.150865 2 C px - - Vector 15 Occ=2.000000D+00 E=-3.419078D-01 - MO Center= -5.5D-02, 1.2D-01, -1.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.241473 2 C py 43 -0.203649 10 C py - 39 -0.200790 9 H s 17 0.181234 2 C py - 20 0.156628 3 H s 29 0.153772 6 C pz - - Vector 16 Occ=2.000000D+00 E=-1.658380D-01 - MO Center= 6.3D-01, 2.9D-01, -1.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.415825 10 C pz 33 0.409308 6 C pz - 29 0.309075 6 C pz 44 -0.308239 10 C pz - 18 0.186110 2 C pz 32 0.176601 6 C py - 39 0.172616 9 H s 28 0.156479 6 C py - - Vector 17 Occ=0.000000D+00 E=-1.874623D-02 - MO Center= 3.2D-01, 5.5D-01, -7.0D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.822483 9 H s 45 -0.541280 10 C s - 48 0.471251 10 C pz 33 0.306170 6 C pz - 44 0.284761 10 C pz 30 -0.271311 6 C s - 38 0.244190 9 H s 50 0.217522 11 H s - 29 0.214560 6 C pz 6 -0.151484 1 C s - - Vector 18 Occ=0.000000D+00 E= 3.375529D-02 - MO Center= 2.0D-01, -1.5D-01, -3.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.798936 2 C pz 39 0.759266 9 H s - 20 0.501126 3 H s 33 -0.403064 6 C pz - 14 0.399245 2 C pz 15 -0.372202 2 C s - 6 -0.193731 1 C s 9 0.185350 1 C pz - 29 -0.179051 6 C pz 30 0.165087 6 C s - - Vector 19 Occ=0.000000D+00 E= 1.286319D-01 - MO Center= -3.9D-01, -8.4D-02, 2.7D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.438326 1 C s 22 -0.862018 4 H s - 24 -0.857966 5 H s 52 -0.683141 12 H s - 37 -0.646071 8 H s 45 0.609443 10 C s - 30 0.592100 6 C s 47 0.500864 10 C py - 20 -0.481832 3 H s 50 -0.475166 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.616378D-01 - MO Center= -9.9D-01, 2.2D-01, 3.2D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.091430 4 H s 24 -0.973526 5 H s - 50 0.906314 11 H s 8 -0.717702 1 C py - 7 0.695301 1 C px 46 0.694047 10 C px - 52 -0.651112 12 H s 47 -0.312535 10 C py - 48 -0.201457 10 C pz 3 0.196733 1 C px - - Vector 21 Occ=0.000000D+00 E= 1.664533D-01 - MO Center= 2.6D-01, -1.6D-01, 2.9D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.931811 7 H s 37 -0.841511 8 H s - 8 0.735182 1 C py 24 0.647205 5 H s - 50 0.650166 11 H s 32 0.641171 6 C py - 52 -0.551196 12 H s 46 0.498481 10 C px - 15 -0.442943 2 C s 22 -0.431985 4 H s - - Vector 22 Occ=0.000000D+00 E= 1.783273D-01 - MO Center= -5.1D-01, -4.4D-02, -2.1D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.777217 1 C s 20 -1.177851 3 H s - 45 -0.869600 10 C s 50 0.667212 11 H s - 52 0.670041 12 H s 30 -0.638000 6 C s - 22 -0.614029 4 H s 37 0.615935 8 H s - 24 -0.513786 5 H s 15 -0.496050 2 C s - - Vector 23 Occ=0.000000D+00 E= 2.028015D-01 - MO Center= -2.2D-01, 5.2D-01, -7.1D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.649481 10 C s 20 -0.930583 3 H s - 52 -0.918313 12 H s 50 -0.891771 11 H s - 9 -0.828618 1 C pz 30 -0.755509 6 C s - 15 -0.732658 2 C s 35 0.565286 7 H s - 22 0.528741 4 H s 37 0.493331 8 H s - - Vector 24 Occ=0.000000D+00 E= 2.072556D-01 - MO Center= 1.3D-01, -6.9D-01, 1.6D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.626285 6 C s 20 -0.988777 3 H s - 35 -0.956861 7 H s 9 -0.932083 1 C pz - 37 -0.874210 8 H s 24 0.741835 5 H s - 22 0.562743 4 H s 45 -0.487371 10 C s - 52 0.368130 12 H s 16 -0.343867 2 C px - - Vector 25 Occ=0.000000D+00 E= 2.460795D-01 - MO Center= -4.2D-01, 1.4D-02, 1.4D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.736138 2 C s 6 -1.150802 1 C s - 7 -1.035841 1 C px 30 -0.872054 6 C s - 45 -0.718210 10 C s 47 0.673289 10 C py - 16 -0.616137 2 C px 46 0.574020 10 C px - 50 0.525199 11 H s 8 -0.522275 1 C py - - Vector 26 Occ=0.000000D+00 E= 2.480191D-01 - MO Center= 3.9D-01, 1.3D-01, 3.0D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.094332 7 H s 52 0.918955 12 H s - 37 -0.907059 8 H s 50 -0.838885 11 H s - 46 -0.831286 10 C px 22 0.768482 4 H s - 32 0.769011 6 C py 24 -0.718849 5 H s - 8 -0.695981 1 C py 45 -0.506025 10 C s - - Vector 27 Occ=0.000000D+00 E= 3.531398D-01 - MO Center= 2.7D-01, 3.3D-01, 2.3D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.759086 2 C py 16 1.592844 2 C px - 47 1.536941 10 C py 45 -1.437160 10 C s - 32 -1.420630 6 C py 15 1.317393 2 C s - 7 1.133452 1 C px 37 0.973260 8 H s - 35 -0.960038 7 H s 6 0.945488 1 C s - - Vector 28 Occ=0.000000D+00 E= 4.069336D-01 - MO Center= 8.3D-01, -2.3D-01, 1.3D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.341680 6 C s 31 2.226474 6 C px - 16 2.205797 2 C px 17 -1.821754 2 C py - 15 1.410662 2 C s 47 -0.985747 10 C py - 32 -0.876537 6 C py 8 0.841606 1 C py - 46 -0.795271 10 C px 52 0.784646 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.473046D-01 - MO Center= -4.9D-01, 5.4D-02, -1.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.642765 1 C py 4 -0.482811 1 C py - 46 -0.466213 10 C px 31 0.405717 6 C px - 27 -0.390714 6 C px 23 0.382898 5 H s - 42 0.366371 10 C px 47 -0.330117 10 C py - 43 0.314761 10 C py 21 -0.311795 4 H s - - - center of mass - -------------- - x = -0.00143202 y = 0.08586389 z = 0.04749682 - - moments of inertia (a.u.) - ------------------ - 196.997862778761 -13.364242673165 -2.416159245501 - -13.364242673165 217.621754955058 34.694579503434 - -2.416159245501 34.694579503434 374.224733636558 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.343342 0.261422 0.261422 -0.866186 - 1 0 1 0 -0.102333 -1.299962 -1.299962 2.497591 - 1 0 0 1 -0.040495 -0.634563 -0.634563 1.228631 - - 2 2 0 0 -19.619170 -73.643764 -73.643764 127.668358 - 2 1 1 0 0.848662 -4.590672 -4.590672 10.030007 - 2 1 0 1 -0.426490 -0.657667 -0.657667 0.888844 - 2 0 2 0 -20.433693 -66.834242 -66.834242 113.234790 - 2 0 1 1 0.385795 10.627673 10.627673 -20.869552 - 2 0 0 2 -20.914203 -19.001119 -19.001119 17.088035 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.426968 -1.281328 0.266275 -0.001209 0.002245 -0.001740 - 2 C 0.113322 0.078254 0.116682 -0.010747 0.017040 -0.010321 - 3 H -3.011161 -1.883806 -1.625470 0.001334 0.000221 -0.000255 - 4 H -3.920866 -0.066772 1.018728 -0.001898 -0.001594 -0.001617 - 5 H -2.257531 -2.957293 1.447868 0.000416 0.002575 -0.001879 - 6 C 2.375237 -1.166213 0.389835 -0.001607 0.001632 -0.020227 - 7 H 2.451656 -2.914894 1.395195 -0.002659 0.015649 0.007225 - 8 H 4.073884 -0.033569 0.227160 -0.004261 0.003865 -0.002129 - 9 H 0.612258 0.475705 -2.441169 0.022597 -0.049952 -0.013185 - 10 C 0.071565 2.755075 -0.533495 -0.004181 0.004105 0.023438 - 11 H -1.506023 3.877448 0.202533 0.003150 0.004975 0.020705 - 12 H 1.892665 3.686041 -0.431999 -0.000936 -0.000762 -0.000014 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 6 energy= -156.211910 - string: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 474.5 - Time prior to 1st pass: 474.5 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.870D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - Grid integrated density: 32.000039068488 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2900999260 -2.77D+02 5.63D-05 6.25D-06 475.1 - Grid integrated density: 32.000039058982 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2901012753 -1.35D-06 2.33D-05 4.24D-07 475.4 - Grid integrated density: 32.000039059103 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2901012618 1.35D-08 1.24D-05 5.81D-07 475.7 - Grid integrated density: 32.000039059044 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2901013368 -7.50D-08 2.68D-06 2.25D-08 476.0 - Grid integrated density: 32.000039058906 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2901013395 -2.68D-09 1.01D-06 3.02D-09 476.3 - Grid integrated density: 32.000039058917 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2901013399 -4.08D-10 2.23D-07 8.29D-11 476.6 - Grid integrated density: 32.000039058933 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2901013399 -1.32D-11 8.99D-08 4.96D-12 476.9 - - - Total DFT energy = -156.290101339926 - One electron energy = -447.355204493240 - Coulomb energy = 194.909398567011 - Exchange-Corr. energy = -24.564301246609 - Nuclear repulsion energy = 120.720005832912 - - Numeric. integr. density = 32.000039058933 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008788D+01 - MO Center= 1.2D+00, -5.9D-01, 2.8D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985461 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.261256D-01 - MO Center= 5.5D-02, 1.4D-01, -3.1D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.382085 2 C s 45 0.238473 10 C s - 6 0.191158 1 C s 10 -0.167358 2 C s - 11 0.165317 2 C s 30 0.158318 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.974909D-01 - MO Center= -8.0D-01, -2.7D-01, 5.4D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.562609 1 C s 45 -0.278947 10 C s - 1 -0.184057 1 C s 2 0.174150 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.717351D-01 - MO Center= 5.6D-01, 1.7D-01, 7.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.415794 6 C s 45 -0.401515 10 C s - 26 0.169597 6 C s 25 -0.163630 6 C s - 13 -0.150202 2 C py - - Vector 8 Occ=2.000000D+00 E=-5.212411D-01 - MO Center= 2.4D-01, 3.1D-01, 5.1D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468893 2 C s 45 -0.276279 10 C s - 30 -0.267007 6 C s 43 -0.194716 10 C py - 6 -0.180368 1 C s 27 -0.151197 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.692682D-01 - MO Center= -1.1D-01, 2.5D-01, -8.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.156653 1 C px 43 0.152179 10 C py - - Vector 10 Occ=2.000000D+00 E=-4.465910D-01 - MO Center= 1.4D-01, -4.6D-02, 1.5D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.214510 1 C py 27 0.200348 6 C px - 12 -0.185782 2 C px 30 0.186556 6 C s - 42 -0.186336 10 C px - - Vector 11 Occ=2.000000D+00 E=-4.298688D-01 - MO Center= -2.2D-01, -2.8D-01, 7.6D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.223058 6 C py 5 0.184674 1 C pz - 21 0.157761 4 H s - - Vector 12 Occ=2.000000D+00 E=-3.911000D-01 - MO Center= -6.5D-01, -2.5D-01, -1.2D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.289407 1 C pz 9 0.232812 1 C pz - 19 -0.195482 3 H s 20 -0.182578 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.732834D-01 - MO Center= -1.8D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.210816 1 C py 27 -0.194971 6 C px - 3 -0.183717 1 C px 21 0.175430 4 H s - 8 0.172283 1 C py 22 0.170814 4 H s - 36 -0.164851 8 H s 37 -0.160641 8 H s - 23 -0.154278 5 H s 42 0.151299 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.521399D-01 - MO Center= -6.5D-02, 4.7D-01, -2.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.238744 2 C px 42 -0.235011 10 C px - 3 -0.213487 1 C px 52 -0.207703 12 H s - 46 -0.187280 10 C px 51 -0.185022 12 H s - 7 -0.167448 1 C px 4 -0.157239 1 C py - 27 -0.153623 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.239664D-01 - MO Center= 8.7D-02, 3.4D-01, -9.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.280970 2 C py 17 0.210994 2 C py - 44 0.209299 10 C pz 43 -0.196021 10 C py - 48 0.179286 10 C pz 39 -0.174926 9 H s - 29 0.152611 6 C pz - - Vector 16 Occ=2.000000D+00 E=-2.126645D-01 - MO Center= 6.0D-01, -3.6D-02, -2.9D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.356395 6 C pz 18 0.317021 2 C pz - 29 0.313823 6 C pz 14 0.269257 2 C pz - 48 -0.233239 10 C pz 44 -0.211793 10 C pz - 39 0.195350 9 H s 32 0.162411 6 C py - - Vector 17 Occ=0.000000D+00 E= 3.456334D-02 - MO Center= 3.7D-01, -2.6D-01, 3.2D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.674835 2 C pz 33 -0.560368 6 C pz - 20 0.448826 3 H s 39 0.394898 9 H s - 14 0.374090 2 C pz 29 -0.275686 6 C pz - 32 -0.216268 6 C py 30 0.184457 6 C s - 6 -0.180834 1 C s 9 0.173232 1 C pz - - Vector 18 Occ=0.000000D+00 E= 6.436114D-02 - MO Center= -9.8D-02, 9.1D-01, -8.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.091066 9 H s 45 -1.029480 10 C s - 50 0.554324 11 H s 48 0.540769 10 C pz - 6 -0.397900 1 C s 22 0.306420 4 H s - 20 0.277968 3 H s 15 -0.248458 2 C s - 30 -0.248520 6 C s 44 0.233896 10 C pz - - Vector 19 Occ=0.000000D+00 E= 1.351980D-01 - MO Center= 5.7D-02, -9.0D-02, 1.6D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.336302 1 C s 24 -0.955662 5 H s - 52 -0.872576 12 H s 37 -0.721391 8 H s - 30 0.634244 6 C s 22 -0.555887 4 H s - 31 0.502750 6 C px 35 -0.460962 7 H s - 47 0.427172 10 C py 20 -0.414594 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.632315D-01 - MO Center= -4.5D-01, 9.3D-01, -2.0D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.116779 11 H s 22 0.901943 4 H s - 46 0.852355 10 C px 52 -0.783449 12 H s - 7 0.644602 1 C px 39 -0.603097 9 H s - 48 -0.528967 10 C pz 35 0.416190 7 H s - 37 -0.332954 8 H s 47 -0.311292 10 C py - - Vector 21 Occ=0.000000D+00 E= 1.691573D-01 - MO Center= -1.9D-01, -6.3D-01, 4.2D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.994375 5 H s 8 0.949257 1 C py - 22 -0.881565 4 H s 35 0.865222 7 H s - 37 -0.817799 8 H s 32 0.672236 6 C py - 47 0.345809 10 C py 45 -0.290488 10 C s - 33 -0.280640 6 C pz 4 0.260382 1 C py - - Vector 22 Occ=0.000000D+00 E= 1.795454D-01 - MO Center= -7.1D-01, 8.4D-02, -1.9D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.692851 1 C s 20 -1.154632 3 H s - 45 -0.894620 10 C s 50 0.853099 11 H s - 22 -0.693917 4 H s 52 0.571238 12 H s - 30 -0.549188 6 C s 37 0.525055 8 H s - 47 -0.466484 10 C py 24 -0.460228 5 H s - - Vector 23 Occ=0.000000D+00 E= 2.009485D-01 - MO Center= 8.6D-01, 4.7D-01, 1.5D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.499726 10 C s 30 1.483125 6 C s - 52 1.022843 12 H s 35 -0.965688 7 H s - 37 -0.926405 8 H s 50 0.757984 11 H s - 15 0.483130 2 C s 48 -0.462150 10 C pz - 17 0.430976 2 C py 20 0.353027 3 H s - - Vector 24 Occ=0.000000D+00 E= 2.088520D-01 - MO Center= -9.6D-01, -6.7D-01, -1.1D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.326140 3 H s 9 1.229150 1 C pz - 30 -0.926240 6 C s 24 -0.831448 5 H s - 22 -0.818964 4 H s 35 0.508937 7 H s - 15 0.475170 2 C s 37 0.430421 8 H s - 39 -0.406203 9 H s 18 -0.389693 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.391852D-01 - MO Center= 1.1D-01, -1.6D-01, 3.2D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.056240 7 H s 24 -0.950411 5 H s - 52 0.805100 12 H s 22 0.784062 4 H s - 46 -0.780045 10 C px 50 -0.731096 11 H s - 8 -0.706320 1 C py 37 -0.670768 8 H s - 32 0.633431 6 C py 45 -0.626347 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.562344D-01 - MO Center= -4.9D-01, -8.1D-03, 5.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.854305 2 C s 6 -1.233003 1 C s - 7 -1.074243 1 C px 47 0.936249 10 C py - 45 -0.856292 10 C s 16 -0.743090 2 C px - 30 -0.716519 6 C s 8 -0.584916 1 C py - 31 0.417698 6 C px 46 0.395249 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.441807D-01 - MO Center= 3.2D-01, 1.8D-01, 6.5D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.869389 2 C py 45 -1.438651 10 C s - 47 1.415294 10 C py 32 -1.387363 6 C py - 16 1.347593 2 C px 7 1.165038 1 C px - 37 1.170783 8 H s 6 1.054351 1 C s - 35 -1.034383 7 H s 15 0.714981 2 C s - - Vector 28 Occ=0.000000D+00 E= 4.156708D-01 - MO Center= 9.9D-01, -4.3D-01, 2.2D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.898613 6 C s 16 -2.633172 2 C px - 31 -2.461923 6 C px 15 -2.216455 2 C s - 17 1.473332 2 C py 32 1.154297 6 C py - 8 -0.871434 1 C py 46 0.770775 10 C px - 52 -0.645493 12 H s 47 0.572330 10 C py - - Vector 29 Occ=0.000000D+00 E= 6.484787D-01 - MO Center= -5.7D-01, 2.5D-01, -9.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.600381 1 C py 4 -0.485956 1 C py - 47 -0.486304 10 C py 46 -0.457412 10 C px - 42 0.415126 10 C px 23 0.363996 5 H s - 27 -0.331281 6 C px 43 0.322605 10 C py - 51 0.312913 12 H s 21 -0.300972 4 H s - - - center of mass - -------------- - x = -0.01041110 y = 0.08056594 z = 0.06513128 - - moments of inertia (a.u.) - ------------------ - 195.191432632373 -15.638497391114 -7.008605201057 - -15.638497391114 220.709271785360 43.643720431976 - -7.008605201057 43.643720431976 364.436504299205 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.233210 0.521662 0.521662 -1.276535 - 1 0 1 0 0.022590 -1.329091 -1.329091 2.680773 - 1 0 0 1 -0.022844 -0.808638 -0.808638 1.594431 - - 2 2 0 0 -19.362251 -72.764887 -72.764887 126.167523 - 2 1 1 0 0.540967 -5.359475 -5.359475 11.259917 - 2 1 0 1 -0.314702 -1.994553 -1.994553 3.674403 - 2 0 2 0 -19.610783 -64.753874 -64.753874 109.896965 - 2 0 1 1 0.357254 13.368761 13.368761 -26.380269 - 2 0 0 2 -21.114277 -20.689642 -20.689642 20.265007 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.423737 -1.279964 0.268223 -0.001856 0.003017 -0.006206 - 2 C 0.118901 0.038317 0.271109 -0.005855 0.013803 -0.031832 - 3 H -3.038365 -1.776576 -1.656984 -0.003226 -0.002083 -0.000750 - 4 H -3.907988 -0.092173 1.082836 -0.000624 -0.000592 -0.002281 - 5 H -2.260448 -3.013573 1.352803 0.003595 0.006128 -0.002623 - 6 C 2.345037 -1.109070 0.521348 -0.000746 0.000978 -0.022963 - 7 H 2.450662 -2.927528 1.387991 -0.005599 0.016282 0.005083 - 8 H 4.058480 -0.002663 0.284602 -0.002502 0.004452 -0.002588 - 9 H 0.308732 1.153479 -2.580967 0.027213 -0.084265 -0.001698 - 10 C 0.077864 2.655600 -0.717240 -0.008689 0.023363 0.031470 - 11 H -1.461810 3.837943 0.148923 -0.002300 0.013377 0.032629 - 12 H 1.865809 3.672563 -0.485418 0.000588 0.005540 0.001760 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 7 energy= -156.290101 - string: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 477.6 - Time prior to 1st pass: 477.6 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.935D+05 #integrals = 8.852D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - Grid integrated density: 31.999961467988 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3468778775 -2.77D+02 5.63D-05 7.36D-06 478.2 - Grid integrated density: 31.999961478939 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3468795595 -1.68D-06 1.66D-05 2.29D-07 478.5 - Grid integrated density: 31.999961480723 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3468795598 -2.41D-10 8.33D-06 3.17D-07 478.8 - Grid integrated density: 31.999961480692 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3468795997 -4.00D-08 1.68D-06 8.63D-09 479.1 - Grid integrated density: 31.999961480687 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3468796007 -9.32D-10 6.01D-07 1.50D-09 479.4 - Grid integrated density: 31.999961480746 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3468796009 -2.04D-10 8.90D-08 8.97D-12 479.7 - Grid integrated density: 31.999961480755 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3468796009 -1.99D-12 2.98D-08 7.53D-13 480.0 - - - Total DFT energy = -156.346879600869 - One electron energy = -447.215732045794 - Coulomb energy = 194.885429274226 - Exchange-Corr. energy = -24.609375947042 - Nuclear repulsion energy = 120.592799117742 - - Numeric. integr. density = 31.999961480755 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009380D+01 - MO Center= 1.2D+00, -5.6D-01, 3.3D-01, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985323 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.147995D-01 - MO Center= 3.6D-02, 1.2D-01, -2.2D-03, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.343588 2 C s 45 0.255108 10 C s - 6 0.210949 1 C s 30 0.181698 6 C s - 11 0.168292 2 C s 10 -0.163521 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.938654D-01 - MO Center= -7.6D-01, -1.1D-01, -4.2D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.542743 1 C s 45 -0.349788 10 C s - 1 -0.176969 1 C s 2 0.167169 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.770038D-01 - MO Center= 5.0D-01, 1.3D-01, 5.6D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.415467 6 C s 45 -0.385077 10 C s - 26 0.172344 6 C s 25 -0.164936 6 C s - 12 0.151593 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.162787D-01 - MO Center= 3.0D-01, 1.6D-02, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.475157 2 C s 30 -0.270353 6 C s - 45 -0.225426 10 C s 6 -0.187094 1 C s - 27 -0.183053 6 C px 43 -0.164883 10 C py - 3 0.151443 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.585354D-01 - MO Center= -5.1D-02, 4.1D-01, -9.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.189337 10 C py 49 0.162406 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.451592D-01 - MO Center= 2.3D-01, -6.6D-02, 1.2D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.214368 2 C px 4 -0.192585 1 C py - 42 0.193134 10 C px 27 -0.176296 6 C px - 28 0.162600 6 C py 30 -0.160394 6 C s - 16 0.155162 2 C px - - Vector 11 Occ=2.000000D+00 E=-4.392332D-01 - MO Center= -8.8D-02, 3.8D-02, -2.5D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.206663 10 C pz 28 0.192810 6 C py - - Vector 12 Occ=2.000000D+00 E=-3.929313D-01 - MO Center= -1.0D+00, -1.4D-01, -2.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.325443 1 C pz 9 0.259182 1 C pz - 19 -0.216024 3 H s 20 -0.201071 3 H s - 44 -0.160724 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.721529D-01 - MO Center= -3.4D-01, -4.1D-01, 2.5D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.212911 1 C py 27 0.211559 6 C px - 3 0.205436 1 C px 23 0.178119 5 H s - 8 -0.174429 1 C py 21 -0.166247 4 H s - 22 -0.164389 4 H s 24 0.162875 5 H s - 7 0.158535 1 C px 36 0.156342 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.520523D-01 - MO Center= -5.4D-02, 7.2D-01, -1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.274571 10 C px 12 -0.240720 2 C px - 46 0.226016 10 C px 52 0.215778 12 H s - 51 0.201326 12 H s 3 0.194750 1 C px - 27 0.152772 6 C px 7 0.151545 1 C px - - Vector 15 Occ=2.000000D+00 E=-3.264692D-01 - MO Center= 2.1D-01, 2.0D-01, -2.7D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.293814 2 C py 43 -0.228323 10 C py - 17 0.211091 2 C py 44 0.192942 10 C pz - 35 0.174254 7 H s 47 -0.171873 10 C py - 28 -0.170940 6 C py 48 0.157143 10 C pz - 34 0.152527 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.352463D-01 - MO Center= 5.6D-01, -2.0D-01, 1.3D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.354479 6 C pz 29 0.325818 6 C pz - 18 0.321653 2 C pz 14 0.301366 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.791393D-02 - MO Center= 4.1D-01, -2.5D-01, 1.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.617708 2 C pz 33 -0.593335 6 C pz - 20 0.411477 3 H s 14 0.362902 2 C pz - 39 0.310627 9 H s 29 -0.303281 6 C pz - 32 -0.225565 6 C py 17 0.167082 2 C py - 9 0.160844 1 C pz 22 -0.160960 4 H s - - Vector 18 Occ=0.000000D+00 E= 1.103139D-01 - MO Center= -4.3D-01, 5.9D-01, -3.4D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.267167 10 C s 6 1.052153 1 C s - 39 -0.857229 9 H s 50 -0.733787 11 H s - 22 -0.660894 4 H s 20 -0.576676 3 H s - 30 0.513397 6 C s 52 -0.458700 12 H s - 37 -0.434461 8 H s 24 -0.427794 5 H s - - Vector 19 Occ=0.000000D+00 E= 1.471017D-01 - MO Center= 1.8D-01, 3.3D-01, -2.6D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.938351 5 H s 52 0.927046 12 H s - 46 -0.762022 10 C px 37 0.640354 8 H s - 39 -0.634976 9 H s 6 -0.607988 1 C s - 50 -0.561673 11 H s 30 -0.522868 6 C s - 31 -0.472477 6 C px 8 0.459048 1 C py - - Vector 20 Occ=0.000000D+00 E= 1.695200D-01 - MO Center= 4.4D-01, -4.3D-01, 3.3D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.029527 7 H s 37 -0.886276 8 H s - 24 0.840731 5 H s 32 0.747392 6 C py - 8 0.700081 1 C py 52 -0.513472 12 H s - 50 0.435982 11 H s 46 0.382503 10 C px - 33 -0.324992 6 C pz 48 -0.320759 10 C pz - - Vector 21 Occ=0.000000D+00 E= 1.792821D-01 - MO Center= -1.0D+00, 3.6D-01, -1.5D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.529581 1 C s 22 -1.365221 4 H s - 45 -1.210901 10 C s 39 0.963650 9 H s - 52 0.698112 12 H s 20 -0.580854 3 H s - 7 -0.510688 1 C px 48 0.455785 10 C pz - 8 0.369518 1 C py 46 -0.301020 10 C px - - Vector 22 Occ=0.000000D+00 E= 1.834054D-01 - MO Center= -4.6D-01, 1.4D-01, -2.7D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.082904 1 C s 20 -1.056413 3 H s - 50 1.051960 11 H s 30 -0.759779 6 C s - 48 -0.639738 10 C pz 37 0.632174 8 H s - 39 -0.591690 9 H s 24 -0.575803 5 H s - 47 -0.567307 10 C py 9 -0.546701 1 C pz - - Vector 23 Occ=0.000000D+00 E= 2.016747D-01 - MO Center= 7.7D-01, 1.2D-01, 2.6D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.647935 6 C s 45 -1.160664 10 C s - 35 -1.013883 7 H s 37 -0.943639 8 H s - 52 0.878192 12 H s 50 0.619882 11 H s - 48 -0.473968 10 C pz 6 -0.454756 1 C s - 22 0.449484 4 H s 17 0.421508 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.110331D-01 - MO Center= -1.1D+00, 7.6D-02, -3.7D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.259075 3 H s 9 1.097932 1 C pz - 39 -0.825995 9 H s 50 0.815959 11 H s - 22 -0.773850 4 H s 48 -0.701438 10 C pz - 24 -0.565118 5 H s 45 -0.505917 10 C s - 15 0.496979 2 C s 52 0.391379 12 H s - - Vector 25 Occ=0.000000D+00 E= 2.356454D-01 - MO Center= 3.6D-02, -1.7D-01, 3.0D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.074826 5 H s 35 -0.949362 7 H s - 52 -0.863330 12 H s 46 0.787413 10 C px - 8 0.732940 1 C py 22 -0.720916 4 H s - 45 0.718185 10 C s 50 0.678687 11 H s - 37 0.610627 8 H s 7 -0.560611 1 C px - - Vector 26 Occ=0.000000D+00 E= 2.601534D-01 - MO Center= -4.1D-01, 8.2D-02, -5.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.866123 2 C s 6 -1.138789 1 C s - 47 1.058510 10 C py 45 -1.046834 10 C s - 7 -1.035130 1 C px 30 -0.720856 6 C s - 16 -0.679075 2 C px 8 -0.560877 1 C py - 39 0.382142 9 H s 52 -0.372935 12 H s - - Vector 27 Occ=0.000000D+00 E= 3.421767D-01 - MO Center= 2.6D-01, 9.3D-02, 2.8D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.879493 2 C py 32 -1.369139 6 C py - 45 -1.327265 10 C s 16 1.312324 2 C px - 47 1.261126 10 C py 7 1.222359 1 C px - 37 1.192489 8 H s 6 1.126048 1 C s - 35 -1.084890 7 H s 18 -0.529852 2 C pz - - Vector 28 Occ=0.000000D+00 E= 4.254821D-01 - MO Center= 1.0D+00, -4.4D-01, 2.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.972652 6 C s 16 2.714560 2 C px - 31 2.538091 6 C px 15 2.353791 2 C s - 17 -1.392711 2 C py 32 -1.208769 6 C py - 8 0.898602 1 C py 46 -0.766482 10 C px - 52 0.627580 12 H s 24 0.545043 5 H s - - Vector 29 Occ=0.000000D+00 E= 6.499322D-01 - MO Center= -5.9D-01, 3.2D-01, -1.2D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.625653 1 C py 46 -0.514709 10 C px - 47 -0.500739 10 C py 4 -0.497040 1 C py - 42 0.442272 10 C px 15 -0.361012 2 C s - 23 0.359594 5 H s 51 0.343743 12 H s - 27 -0.299707 6 C px 43 0.299273 10 C py - - - center of mass - -------------- - x = -0.02213999 y = 0.09430789 z = 0.06453529 - - moments of inertia (a.u.) - ------------------ - 199.735768660397 -16.016064266554 -11.187913058924 - -16.016064266554 222.667261562852 49.951694952347 - -11.187913058924 49.951694952347 362.987359060208 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.178515 0.798273 0.798273 -1.775062 - 1 0 1 0 0.038885 -1.655293 -1.655293 3.349471 - 1 0 0 1 -0.074609 -0.777140 -0.777140 1.479670 - - 2 2 0 0 -19.182893 -72.048477 -72.048477 124.914061 - 2 1 1 0 0.409539 -5.433331 -5.433331 11.276201 - 2 1 0 1 -0.141687 -3.238916 -3.238916 6.336144 - 2 0 2 0 -19.403414 -65.294055 -65.294055 111.184696 - 2 0 1 1 -0.040510 15.353136 15.353136 -30.746782 - 2 0 0 2 -20.753046 -21.752557 -21.752557 22.752068 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.407718 -1.298570 0.270221 -0.001111 0.002231 -0.005157 - 2 C 0.118151 0.039936 0.271310 -0.002538 0.004210 -0.011640 - 3 H -3.104480 -1.651516 -1.662040 -0.003956 -0.002203 -0.001077 - 4 H -3.850749 -0.166426 1.224883 0.000794 -0.000229 -0.002329 - 5 H -2.218826 -3.109737 1.220026 0.003025 0.005323 -0.002307 - 6 C 2.336157 -1.065741 0.619953 -0.002641 0.002274 -0.015368 - 7 H 2.447774 -2.937971 1.388466 -0.005109 0.011414 0.002764 - 8 H 4.061940 0.016723 0.381079 -0.002159 0.003222 -0.002367 - 9 H -0.096921 1.793785 -2.727784 0.017264 -0.044183 0.009467 - 10 C 0.045418 2.645464 -0.804228 -0.004148 0.006801 0.003352 - 11 H -1.411674 3.827436 0.143815 0.001518 0.007358 0.023577 - 12 H 1.845828 3.650638 -0.632315 -0.000939 0.003781 0.001086 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 8 energy= -156.346880 - string: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 480.7 - Time prior to 1st pass: 480.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.923D+05 #integrals = 8.832D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3675679532 -2.76D+02 4.73D-05 5.66D-06 481.6 - d= 0,ls=0.0,diis 2 -156.3675693865 -1.43D-06 7.76D-06 4.58D-08 481.9 - d= 0,ls=0.0,diis 3 -156.3675694023 -1.58D-08 2.00D-06 7.90D-09 482.2 - d= 0,ls=0.0,diis 4 -156.3675694029 -6.75D-10 9.28D-07 3.48D-09 482.5 - d= 0,ls=0.0,diis 5 -156.3675694034 -4.27D-10 3.10D-07 3.25D-10 482.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3675694034 -4.35D-11 4.82D-08 5.45D-12 483.1 - d= 0,ls=0.0,diis 7 -156.3675694034 -1.14D-12 1.44D-08 1.72D-13 483.4 - - - Total DFT energy = -156.367569403409 - One electron energy = -446.072135400168 - Coulomb energy = 194.315173866538 - Exchange-Corr. energy = -24.608647486465 - Nuclear repulsion energy = 119.998039616686 - - Numeric. integr. density = 31.999996512225 - - Total iterative time = 2.7s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009788D+01 - MO Center= 1.2D+00, -5.5D-01, 3.5D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985186 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.077802D-01 - MO Center= 2.1D-02, 8.2D-02, 4.5D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332418 2 C s 45 0.249281 10 C s - 6 0.227050 1 C s 30 0.194369 6 C s - 11 0.171031 2 C s 10 -0.162619 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.916647D-01 - MO Center= -6.8D-01, 9.3D-02, -8.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.508732 1 C s 45 -0.411360 10 C s - 1 -0.165989 1 C s 2 0.156754 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.786951D-01 - MO Center= 4.1D-01, 4.2D-02, 6.2D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.415285 6 C s 45 -0.346594 10 C s - 6 -0.217629 1 C s 26 0.173426 6 C s - 25 -0.164972 6 C s 12 0.162640 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.177937D-01 - MO Center= 3.5D-01, -9.4D-02, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470776 2 C s 30 -0.277269 6 C s - 45 -0.201912 10 C s 27 -0.187873 6 C px - 6 -0.186172 1 C s 43 -0.154016 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.514705D-01 - MO Center= 3.3D-01, -1.1D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.236948 6 C py 3 -0.167609 1 C px - 34 -0.152902 7 H s 13 0.151371 2 C py - - Vector 10 Occ=2.000000D+00 E=-4.446108D-01 - MO Center= 1.3D-01, 3.6D-02, 3.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.195498 2 C px 4 0.194518 1 C py - 27 0.191715 6 C px 42 -0.179560 10 C px - 51 -0.150575 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.382593D-01 - MO Center= -5.1D-01, 5.2D-01, -2.5D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.261115 10 C pz 48 0.187163 10 C pz - 38 -0.171943 9 H s 5 0.167282 1 C pz - 39 -0.150632 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.895176D-01 - MO Center= -1.0D+00, 1.3D-01, -2.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.304904 1 C pz 9 0.243042 1 C pz - 44 -0.207568 10 C pz 19 -0.196955 3 H s - 20 -0.181807 3 H s 48 -0.167571 10 C pz - 21 0.153237 4 H s - - Vector 13 Occ=2.000000D+00 E=-3.702375D-01 - MO Center= -4.0D-01, -4.4D-01, 2.0D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.225264 1 C py 23 -0.197450 5 H s - 27 -0.191581 6 C px 3 -0.187904 1 C px - 8 0.183868 1 C py 24 -0.184610 5 H s - - Vector 14 Occ=2.000000D+00 E=-3.576886D-01 - MO Center= 4.7D-02, 7.8D-01, -1.9D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.284041 10 C px 12 -0.240760 2 C px - 46 0.236167 10 C px 52 0.189961 12 H s - 51 0.188434 12 H s 3 0.178994 1 C px - 27 0.166633 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.328073D-01 - MO Center= 2.2D-01, -6.6D-03, 6.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.275920 2 C py 43 -0.243943 10 C py - 17 0.191856 2 C py 47 -0.187020 10 C py - 28 -0.173424 6 C py 35 0.170302 7 H s - 4 -0.163820 1 C py 3 -0.157508 1 C px - 34 0.153253 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.405893D-01 - MO Center= 5.3D-01, -2.1D-01, 1.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.355929 6 C pz 29 0.328423 6 C pz - 18 0.305584 2 C pz 14 0.298005 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.848555D-02 - MO Center= 4.3D-01, -2.1D-01, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.600892 6 C pz 18 0.596030 2 C pz - 14 0.358101 2 C pz 20 0.342333 3 H s - 29 -0.316234 6 C pz 39 0.277115 9 H s - 32 -0.228740 6 C py 22 -0.215652 4 H s - 50 -0.206724 11 H s 17 0.192868 2 C py - - Vector 18 Occ=0.000000D+00 E= 1.179217D-01 - MO Center= -3.8D-01, 2.9D-01, -1.5D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.231584 1 C s 45 1.233456 10 C s - 39 -0.680830 9 H s 22 -0.664187 4 H s - 50 -0.649071 11 H s 20 -0.639124 3 H s - 30 0.631566 6 C s 52 -0.628090 12 H s - 24 -0.622160 5 H s 37 -0.522065 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.542137D-01 - MO Center= -1.3D-01, 3.8D-01, -9.4D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.865318 12 H s 24 0.817583 5 H s - 46 -0.820530 10 C px 50 -0.673993 11 H s - 39 -0.664789 9 H s 37 0.547957 8 H s - 22 -0.539146 4 H s 8 0.527277 1 C py - 31 -0.445918 6 C px 20 -0.438668 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.687204D-01 - MO Center= 4.8D-01, -3.9D-01, 3.0D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.013403 7 H s 37 -0.929496 8 H s - 32 0.740494 6 C py 24 0.714532 5 H s - 8 0.666644 1 C py 52 -0.493163 12 H s - 22 -0.412542 4 H s 50 0.398328 11 H s - 46 0.365343 10 C px 6 0.361623 1 C s - - Vector 21 Occ=0.000000D+00 E= 1.831820D-01 - MO Center= -8.8D-01, 3.0D-01, -2.0D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.794818 1 C s 45 -1.513696 10 C s - 22 -0.902953 4 H s 20 -0.857141 3 H s - 39 0.750509 9 H s 24 -0.708204 5 H s - 50 0.706865 11 H s 52 0.707719 12 H s - 7 -0.329139 1 C px 47 -0.273355 10 C py - - Vector 22 Occ=0.000000D+00 E= 1.909015D-01 - MO Center= -2.2D-01, 2.2D-01, -2.7D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.990126 6 C s 39 0.929647 9 H s - 48 0.760111 10 C pz 50 -0.748413 11 H s - 20 0.721433 3 H s 22 -0.700972 4 H s - 37 -0.653905 8 H s 9 0.604014 1 C pz - 35 -0.594018 7 H s 45 -0.523834 10 C s - - Vector 23 Occ=0.000000D+00 E= 1.993267D-01 - MO Center= 3.6D-01, -5.9D-02, 2.6D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.538333 6 C s 35 -0.932282 7 H s - 45 -0.863705 10 C s 37 -0.857958 8 H s - 52 0.692390 12 H s 22 0.666255 4 H s - 9 -0.637199 1 C pz 50 0.592216 11 H s - 6 -0.568419 1 C s 20 -0.543600 3 H s - - Vector 24 Occ=0.000000D+00 E= 2.086665D-01 - MO Center= -1.0D+00, 4.6D-01, -4.4D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.114044 3 H s 39 -1.031895 9 H s - 50 0.962343 11 H s 9 0.935230 1 C pz - 48 -0.889241 10 C pz 22 -0.837237 4 H s - 47 -0.348937 10 C py 15 0.304183 2 C s - 45 -0.253470 10 C s 52 0.250378 12 H s - - Vector 25 Occ=0.000000D+00 E= 2.354582D-01 - MO Center= 1.1D-01, -8.5D-02, 1.9D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.092822 5 H s 52 -0.991051 12 H s - 35 -0.841053 7 H s 46 0.832049 10 C px - 8 0.724475 1 C py 37 0.672079 8 H s - 45 0.609013 10 C s 22 -0.603657 4 H s - 50 0.570604 11 H s 7 -0.528917 1 C px - - Vector 26 Occ=0.000000D+00 E= 2.560043D-01 - MO Center= -3.7D-01, 1.6D-01, -9.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.868011 2 C s 6 -1.090238 1 C s - 45 -1.094994 10 C s 47 1.054270 10 C py - 7 -0.974615 1 C px 30 -0.739373 6 C s - 16 -0.638653 2 C px 8 -0.577050 1 C py - 39 0.352651 9 H s 31 0.320497 6 C px - - Vector 27 Occ=0.000000D+00 E= 3.448822D-01 - MO Center= 2.0D-01, 4.8D-02, 3.9D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.941465 2 C py 32 -1.327040 6 C py - 7 1.271946 1 C px 16 1.250532 2 C px - 45 -1.235406 10 C s 47 1.231191 10 C py - 37 1.153953 8 H s 6 1.136749 1 C s - 35 -1.105240 7 H s 31 -0.609739 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.343565D-01 - MO Center= 1.0D+00, -4.4D-01, 2.9D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.930175 6 C s 16 2.709260 2 C px - 31 2.552740 6 C px 15 2.340314 2 C s - 17 -1.369093 2 C py 32 -1.213414 6 C py - 8 0.912862 1 C py 46 -0.785561 10 C px - 18 0.686176 2 C pz 52 0.649248 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.497003D-01 - MO Center= -5.5D-01, 3.1D-01, -1.3D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.628347 1 C py 46 -0.578369 10 C px - 4 -0.497139 1 C py 42 0.456454 10 C px - 47 -0.386405 10 C py 23 0.361855 5 H s - 51 0.357086 12 H s 15 -0.327628 2 C s - 27 -0.301106 6 C px 43 0.273770 10 C py - - - center of mass - -------------- - x = -0.03145604 y = 0.10459714 z = 0.03041221 - - moments of inertia (a.u.) - ------------------ - 206.746748725040 -15.167192891072 -14.026526282565 - -15.167192891072 224.018456531355 55.227092661047 - -14.026526282565 55.227092661047 365.454979948975 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.170742 1.005960 1.005960 -2.182663 - 1 0 1 0 0.059585 -1.882305 -1.882305 3.824194 - 1 0 0 1 -0.075241 -0.259229 -0.259229 0.443217 - - 2 2 0 0 -19.095627 -71.562364 -71.562364 124.029101 - 2 1 1 0 0.296546 -5.085260 -5.085260 10.467065 - 2 1 0 1 0.025830 -4.127970 -4.127970 8.281769 - 2 0 2 0 -19.259591 -66.810366 -66.810366 114.361141 - 2 0 1 1 -0.378265 17.111796 17.111796 -34.601857 - 2 0 0 2 -20.620412 -22.654431 -22.654431 24.688451 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.387421 -1.327052 0.262368 -0.000526 0.001135 -0.002468 - 2 C 0.125341 0.037600 0.163759 -0.001409 0.001813 -0.003128 - 3 H -3.197409 -1.557825 -1.640352 -0.002285 -0.001250 -0.000570 - 4 H -3.761536 -0.250902 1.376690 0.000698 -0.000098 -0.001390 - 5 H -2.160688 -3.197125 1.097556 0.001319 0.002595 -0.001199 - 6 C 2.332740 -1.043901 0.665860 -0.001599 0.001502 -0.007507 - 7 H 2.438379 -2.943193 1.398881 -0.002886 0.005684 0.001002 - 8 H 4.079864 0.008454 0.458627 -0.001539 0.001683 -0.001412 - 9 H -0.502764 2.270346 -2.844760 0.009007 -0.019499 0.005663 - 10 C 0.002619 2.670973 -0.880616 -0.002072 0.002621 0.000812 - 11 H -1.353631 3.844152 0.176682 0.002414 0.002263 0.010223 - 12 H 1.835447 3.624568 -0.848334 -0.001122 0.001551 -0.000026 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 9 energy= -156.367569 - string: sum0,sum0_old= 4.6082643026187843E-002 4.6339873513995614E-002 1 T 0.10000000000000001 1 -@zts 3 0.002028 0.046222 -156.3732432 -156.2119105 -156.3732427 -156.2119105 -156.3180848 - string: Path Energy # 3 - string: 1 -156.37324321769617 - string: 2 -156.36760777252880 - string: 3 -156.34709333488473 - string: 4 -156.29083028155230 - string: 5 -156.21236949830478 - string: 6 -156.21191049775314 - string: 7 -156.29010133992591 - string: 8 -156.34687960086850 - string: 9 -156.36756940340888 - string: 10 -156.37324274697954 - string: iteration # 4 - string: = 3.6833501478067451E-002 - string: = 3.9348917988372820 - string: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 484.0 - Time prior to 1st pass: 484.0 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.921D+05 #integrals = 8.775D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3686177058 -2.76D+02 3.22D-04 1.88D-04 484.7 - d= 0,ls=0.0,diis 2 -156.3686490898 -3.14D-05 6.41D-05 2.24D-06 485.0 - d= 0,ls=0.0,diis 3 -156.3686492564 -1.67D-07 2.50D-05 2.02D-06 485.3 - d= 0,ls=0.0,diis 4 -156.3686495230 -2.67D-07 5.47D-06 6.44D-08 485.6 - d= 0,ls=0.0,diis 5 -156.3686495269 -3.92D-09 2.82D-06 3.35D-08 485.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3686495313 -4.40D-09 5.16D-07 4.64D-10 486.2 - d= 0,ls=0.0,diis 7 -156.3686495314 -6.64D-11 2.22D-07 4.90D-11 486.5 - - - Total DFT energy = -156.368649531393 - One electron energy = -445.929154385157 - Coulomb energy = 194.242131399785 - Exchange-Corr. energy = -24.606329976739 - Nuclear repulsion energy = 119.924703430718 - - Numeric. integr. density = 31.999995623033 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009843D+01 - MO Center= 5.7D-02, 1.5D+00, 1.1D-02, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985171 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.072642D-01 - MO Center= 3.7D-02, 5.3D-02, 1.6D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332415 2 C s 30 0.248260 6 C s - 6 0.228183 1 C s 45 0.194886 10 C s - 11 0.171138 2 C s 10 -0.162565 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.913679D-01 - MO Center= -2.9D-01, -5.8D-01, 3.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.508153 1 C s 30 -0.411168 6 C s - 1 -0.165935 1 C s 2 0.156759 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.787130D-01 - MO Center= 2.0D-01, 4.0D-01, 1.6D-03, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.415099 10 C s 30 -0.348659 6 C s - 6 -0.217363 1 C s 13 0.199111 2 C py - 41 0.173073 10 C s 40 -0.164597 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.179645D-01 - MO Center= 3.5D-02, 4.4D-01, 2.7D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470564 2 C s 45 -0.278451 10 C s - 43 -0.209287 10 C py 30 -0.200067 6 C s - 6 -0.186214 1 C s 3 0.150053 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.516745D-01 - MO Center= 2.5D-03, 4.7D-01, 5.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.273043 10 C px 12 0.201143 2 C px - 46 0.175196 10 C px 28 0.167613 6 C py - 4 -0.164057 1 C py 49 -0.156409 11 H s - 16 0.150553 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.443938D-01 - MO Center= 3.3D-02, 1.7D-01, 2.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.228861 2 C py 43 -0.220610 10 C py - 27 0.206131 6 C px 3 -0.183046 1 C px - 17 0.156597 2 C py 36 0.150422 8 H s - - Vector 11 Occ=2.000000D+00 E=-4.370805D-01 - MO Center= 1.8D-01, -7.0D-01, -5.0D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.273622 6 C pz 5 0.209378 1 C pz - 33 0.198853 6 C pz 38 -0.170696 9 H s - 9 0.152338 1 C pz 14 0.150932 2 C pz - 39 -0.150643 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.885748D-01 - MO Center= -3.7D-01, -9.2D-01, -4.9D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.308709 1 C pz 9 0.246087 1 C pz - 29 -0.239353 6 C pz 19 -0.195081 3 H s - 33 -0.194040 6 C pz 20 -0.180253 3 H s - 23 0.151409 5 H s - - Vector 13 Occ=2.000000D+00 E=-3.702994D-01 - MO Center= -6.3D-01, -1.8D-02, 1.3D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.284316 1 C py 8 0.225370 1 C py - 21 0.196791 4 H s 42 0.187489 10 C px - 22 0.184078 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.587179D-01 - MO Center= 6.7D-01, -2.8D-01, -3.5D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.277361 6 C py 13 -0.240698 2 C py - 32 0.225486 6 C py 43 0.213715 10 C py - 36 0.185776 8 H s 37 0.185842 8 H s - 17 -0.150332 2 C py - - Vector 15 Occ=2.000000D+00 E=-3.331765D-01 - MO Center= 4.0D-02, 2.7D-01, 2.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.291722 2 C px 3 -0.225693 1 C px - 27 -0.220629 6 C px 16 0.203428 2 C px - 7 -0.183399 1 C px 42 -0.183133 10 C px - 31 -0.171071 6 C px 50 0.167740 11 H s - 28 0.157191 6 C py 46 -0.155833 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.407520D-01 - MO Center= 2.2D-02, 6.5D-01, 1.2D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.376345 10 C pz 44 0.348537 10 C pz - 18 0.314932 2 C pz 14 0.309735 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.795844D-02 - MO Center= -1.6D-02, 5.7D-01, 1.2D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.639625 10 C pz 18 0.627368 2 C pz - 14 0.376443 2 C pz 20 0.342087 3 H s - 44 -0.338218 10 C pz 39 0.283419 9 H s - 24 -0.212976 5 H s 35 -0.204839 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.181077D-01 - MO Center= 2.9D-02, -4.0D-01, -1.7D-02, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.237490 1 C s 30 1.224791 6 C s - 24 -0.665745 5 H s 39 -0.664137 9 H s - 35 -0.643235 7 H s 37 -0.638628 8 H s - 45 0.637929 10 C s 20 -0.633013 3 H s - 22 -0.633400 4 H s 52 -0.529854 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.549530D-01 - MO Center= 2.4D-01, -2.6D-01, 2.2D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.863278 8 H s 22 0.793478 4 H s - 32 -0.731316 6 C py 8 -0.689567 1 C py - 35 -0.682264 7 H s 39 -0.657165 9 H s - 24 -0.568618 5 H s 52 0.557887 12 H s - 20 -0.466753 3 H s 47 -0.468509 10 C py - - Vector 20 Occ=0.000000D+00 E= 1.685969D-01 - MO Center= -2.0D-01, 7.3D-01, 1.0D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.019796 11 H s 52 -0.923677 12 H s - 46 0.844668 10 C px 22 0.713921 4 H s - 7 0.663215 1 C px 31 0.491419 6 C px - 37 -0.479073 8 H s 24 -0.421136 5 H s - 35 0.383027 7 H s 6 0.374491 1 C s - - Vector 21 Occ=0.000000D+00 E= 1.833363D-01 - MO Center= -1.9D-01, -8.6D-01, -1.2D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.786351 1 C s 30 -1.533318 6 C s - 24 -0.865967 5 H s 20 -0.852949 3 H s - 39 0.772763 9 H s 22 -0.736213 4 H s - 35 0.713507 7 H s 37 0.701984 8 H s - 16 0.290656 2 C px 31 -0.256217 6 C px - - Vector 22 Occ=0.000000D+00 E= 1.906198D-01 - MO Center= 7.4D-02, -1.7D-01, -1.9D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.061419 10 C s 39 0.902959 9 H s - 33 0.831319 6 C pz 20 0.703034 3 H s - 35 -0.698906 7 H s 9 0.688884 1 C pz - 52 -0.681838 12 H s 24 -0.673630 5 H s - 50 -0.651863 11 H s 30 -0.572112 6 C s - - Vector 23 Occ=0.000000D+00 E= 1.995027D-01 - MO Center= 3.2D-02, 3.5D-01, 1.7D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.483378 10 C s 50 -0.896360 11 H s - 30 -0.828067 6 C s 52 -0.821997 12 H s - 24 0.689283 5 H s 9 -0.681024 1 C pz - 37 0.666184 8 H s 35 0.627872 7 H s - 20 -0.584546 3 H s 33 -0.561287 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.079811D-01 - MO Center= -6.5D-02, -1.1D+00, -1.5D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.090141 3 H s 39 -1.027727 9 H s - 35 0.975393 7 H s 33 -0.955887 6 C pz - 9 0.949553 1 C pz 24 -0.852366 5 H s - 15 0.278628 2 C s 30 -0.251723 6 C s - 5 0.244898 1 C pz 37 0.242895 8 H s - - Vector 25 Occ=0.000000D+00 E= 2.355190D-01 - MO Center= -5.7D-02, 2.4D-01, 1.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.080000 4 H s 37 -1.001308 8 H s - 32 0.884071 6 C py 8 -0.844365 1 C py - 50 -0.830933 11 H s 52 0.681690 12 H s - 46 -0.630500 10 C px 24 -0.600547 5 H s - 30 0.587278 6 C s 35 0.577343 7 H s - - Vector 26 Occ=0.000000D+00 E= 2.556357D-01 - MO Center= -7.8D-02, -3.4D-01, -5.1D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.867074 2 C s 6 -1.098813 1 C s - 30 -1.086791 6 C s 31 1.079648 6 C px - 7 -0.979695 1 C px 45 -0.737677 10 C s - 17 -0.700256 2 C py 8 -0.567882 1 C py - 47 0.371962 10 C py 39 0.338218 9 H s - - Vector 27 Occ=0.000000D+00 E= 3.451040D-01 - MO Center= 9.5D-02, 2.2D-01, 1.2D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.361698 2 C px 46 -1.494789 10 C px - 30 -1.223112 6 C s 52 1.152635 12 H s - 6 1.126534 1 C s 50 -1.100929 11 H s - 31 0.964331 6 C px 7 0.958448 1 C px - 32 -0.958655 6 C py 8 0.922763 1 C py - - Vector 28 Occ=0.000000D+00 E= 4.336850D-01 - MO Center= 5.3D-02, 1.2D+00, 8.9D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.107476 2 C py 45 -2.926560 10 C s - 47 2.868473 10 C py 15 2.331553 2 C s - 31 -0.895989 6 C px 7 0.854119 1 C px - 37 0.647709 8 H s 22 0.603242 4 H s - 6 0.463987 1 C s 8 -0.428813 1 C py - - Vector 29 Occ=0.000000D+00 E= 6.500876D-01 - MO Center= -3.2D-02, -5.6D-01, 2.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.615199 6 C px 8 0.499582 1 C py - 7 -0.480336 1 C px 27 -0.465862 6 C px - 3 0.426698 1 C px 21 -0.363316 4 H s - 36 -0.356724 8 H s 43 0.335617 10 C py - 15 0.316923 2 C s 4 -0.311134 1 C py - - - center of mass - -------------- - x = -0.00631929 y = 0.06364167 z = 0.04630582 - - moments of inertia (a.u.) - ------------------ - 198.361396217075 -4.504899967822 17.138087730002 - -4.504899967822 213.563948205746 0.222744328822 - 17.138087730002 0.222744328822 385.345567987316 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.023319 0.136543 0.136543 -0.296404 - 1 0 1 0 -0.192970 -0.425935 -0.425935 0.658901 - 1 0 0 1 -0.038842 -0.641732 -0.641732 1.244622 - - 2 2 0 0 -18.890504 -75.072123 -75.072123 131.253742 - 2 1 1 0 0.151214 -1.431192 -1.431192 3.013597 - 2 1 0 1 -0.107297 5.389768 5.389768 -10.886833 - 2 0 2 0 -19.372053 -69.213650 -69.213650 119.055246 - 2 0 1 1 -0.109456 0.037265 0.037265 -0.183987 - 2 0 0 2 -20.739963 -16.681334 -16.681334 12.622704 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.443514 -1.231306 0.251177 0.001037 -0.001491 -0.001746 - 2 C -0.005194 0.263237 0.137119 0.001073 -0.002070 -0.000998 - 3 H -2.763933 -2.281273 -1.517572 -0.002024 -0.001655 -0.000795 - 4 H -4.048832 0.025601 0.555207 0.002825 -0.000140 -0.000730 - 5 H -2.376847 -2.630271 1.778013 0.000493 -0.000153 -0.001250 - 6 C 2.332318 -1.312407 -0.182734 0.000569 -0.001421 0.002190 - 7 H 2.493742 -2.748220 1.312917 0.001421 0.003129 0.008211 - 8 H 4.061065 -0.180320 -0.177761 0.000763 -0.001530 0.000514 - 9 H 2.050059 -2.087739 -2.080146 -0.011543 0.015433 -0.001114 - 10 C 0.107058 2.768270 0.019812 0.001508 -0.003226 -0.005548 - 11 H -1.569557 3.916249 0.202498 0.002592 -0.004376 0.002217 - 12 H 1.913888 3.718111 -0.180778 0.001287 -0.002499 -0.000950 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 2 energy= -156.368650 - string: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 487.2 - Time prior to 1st pass: 487.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215280 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.932D+05 #integrals = 8.801D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148074 - - Grid integrated density: 31.999962796228 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3513598384 -2.77D+02 7.46D-04 8.69D-04 487.8 - Grid integrated density: 31.999962809818 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3515041198 -1.44D-04 2.64D-04 7.31D-05 488.1 - Grid integrated density: 31.999962818669 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3515046727 -5.53D-07 1.25D-04 7.44D-05 488.4 - Grid integrated density: 31.999962814056 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3515139175 -9.24D-06 2.58D-05 2.57D-06 488.7 - Grid integrated density: 31.999962812190 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3515142269 -3.09D-07 7.00D-06 1.63D-07 489.0 - Grid integrated density: 31.999962812301 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3515142498 -2.28D-08 1.23D-06 1.79D-09 489.3 - Grid integrated density: 31.999962812370 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3515142501 -2.99D-10 2.99D-07 9.54D-11 489.6 - - - Total DFT energy = -156.351514250066 - One electron energy = -447.031426976216 - Coulomb energy = 194.794610630049 - Exchange-Corr. energy = -24.609669063418 - Nuclear repulsion energy = 120.494971159520 - - Numeric. integr. density = 31.999962812370 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009481D+01 - MO Center= 5.2D-02, 1.5D+00, -6.9D-03, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985296 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.134216D-01 - MO Center= 7.4D-02, 4.9D-02, 2.3D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.341757 2 C s 30 0.254996 6 C s - 6 0.213327 1 C s 45 0.183240 10 C s - 11 0.168449 2 C s 10 -0.163178 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.932770D-01 - MO Center= -5.0D-01, -5.3D-01, 7.3D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.540704 1 C s 30 -0.353212 6 C s - 1 -0.176431 1 C s 2 0.166711 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.771203D-01 - MO Center= 3.2D-01, 4.4D-01, 8.3D-03, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.414961 10 C s 30 0.386946 6 C s - 13 -0.199109 2 C py 41 -0.171878 10 C s - 40 0.164386 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.162195D-01 - MO Center= 9.2D-02, 3.7D-01, 5.4D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476110 2 C s 45 -0.273265 10 C s - 30 -0.219736 6 C s 43 -0.199729 10 C py - 6 -0.187357 1 C s 27 -0.158164 6 C px - 3 0.150726 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.567417D-01 - MO Center= 2.5D-01, -9.0D-02, 3.3D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.200545 10 C px 29 -0.181545 6 C pz - 34 -0.160487 7 H s 12 0.153385 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.450533D-01 - MO Center= 2.3D-02, 3.1D-01, 5.6D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.234371 10 C py 13 0.224696 2 C py - 3 -0.184120 1 C px 27 0.182860 6 C px - 17 0.158979 2 C py 45 -0.155984 10 C s - - Vector 11 Occ=2.000000D+00 E=-4.394995D-01 - MO Center= -6.1D-03, -1.4D-01, -1.6D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.212868 6 C pz 42 0.189876 10 C px - 38 -0.156930 9 H s 5 0.154434 1 C pz - - Vector 12 Occ=2.000000D+00 E=-3.919228D-01 - MO Center= -6.2D-01, -8.0D-01, -8.4D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.320734 1 C pz 9 0.255497 1 C pz - 19 -0.215373 3 H s 20 -0.201117 3 H s - 29 -0.197398 6 C pz 33 -0.164152 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.722722D-01 - MO Center= -5.9D-01, 2.6D-02, 1.8D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.287637 1 C py 8 0.227041 1 C py - 42 0.196980 10 C px 21 0.177440 4 H s - 23 -0.167237 5 H s 24 -0.165323 5 H s - 22 0.162457 4 H s 51 0.156058 12 H s - 52 0.155600 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.532395D-01 - MO Center= 6.0D-01, -3.4D-01, 6.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.235345 6 C py 37 0.212332 8 H s - 3 0.207437 1 C px 13 -0.202834 2 C py - 36 0.200697 8 H s 32 0.192595 6 C py - 43 0.171023 10 C py 27 0.162417 6 C px - 7 0.155246 1 C px - - Vector 15 Occ=2.000000D+00 E=-3.277945D-01 - MO Center= 1.9D-01, 1.8D-01, 2.1D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.273338 2 C px 28 0.215827 6 C py - 16 0.198677 2 C px 27 -0.188819 6 C px - 3 -0.179511 1 C px 50 0.174241 11 H s - 32 0.169031 6 C py 42 -0.163630 10 C px - 49 0.153134 11 H s 7 -0.151296 1 C px - - Vector 16 Occ=2.000000D+00 E=-2.361965D-01 - MO Center= 4.0D-02, 6.7D-01, -5.4D-04, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.374511 10 C pz 44 0.346764 10 C pz - 18 0.318838 2 C pz 14 0.303738 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.710753D-02 - MO Center= -5.9D-02, 5.6D-01, 4.4D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.639827 2 C pz 48 -0.628226 10 C pz - 20 0.411661 3 H s 14 0.376362 2 C pz - 44 -0.326317 10 C pz 39 0.319431 9 H s - 6 -0.156580 1 C s 24 -0.155629 5 H s - 9 0.151051 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.126925D-01 - MO Center= 2.1D-01, -5.8D-01, -7.4D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.248664 6 C s 6 1.118965 1 C s - 39 -0.796258 9 H s 35 -0.710949 7 H s - 24 -0.685916 5 H s 20 -0.585596 3 H s - 45 0.546510 10 C s 37 -0.510073 8 H s - 22 -0.488665 4 H s 52 -0.474056 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.497409D-01 - MO Center= 3.8D-01, -1.2D-02, 3.2D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.914820 8 H s 22 0.894983 4 H s - 32 -0.676537 6 C py 39 -0.660961 9 H s - 52 0.637464 12 H s 35 -0.617933 7 H s - 8 -0.527476 1 C py 45 -0.510019 10 C s - 31 -0.475302 6 C px 47 -0.463758 10 C py - - Vector 20 Occ=0.000000D+00 E= 1.697611D-01 - MO Center= -2.7D-01, 7.3D-01, 1.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.039189 11 H s 52 -0.885762 12 H s - 22 0.845426 4 H s 46 0.840416 10 C px - 7 0.727835 1 C px 37 -0.494580 8 H s - 31 0.448728 6 C px 35 0.409864 7 H s - 24 -0.333740 5 H s 16 0.309245 2 C px - - Vector 21 Occ=0.000000D+00 E= 1.802276D-01 - MO Center= -1.6D-01, -1.0D+00, 3.1D-02, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.543665 1 C s 24 -1.308724 5 H s - 30 -1.304992 6 C s 39 1.018359 9 H s - 37 0.703011 8 H s 20 -0.576257 3 H s - 8 -0.523087 1 C py 33 0.506792 6 C pz - 9 0.267491 1 C pz 16 0.238063 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.834026D-01 - MO Center= -1.8D-01, -3.6D-01, -1.8D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.092312 1 C s 20 -1.054602 3 H s - 35 0.997221 7 H s 45 -0.836441 10 C s - 33 -0.758629 6 C pz 52 0.655505 12 H s - 9 -0.629745 1 C pz 22 -0.603089 4 H s - 39 -0.565584 9 H s 50 0.497930 11 H s - - Vector 23 Occ=0.000000D+00 E= 2.018209D-01 - MO Center= 3.7D-01, 6.1D-01, 1.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.594606 10 C s 30 -1.133479 6 C s - 50 -0.985305 11 H s 52 -0.897898 12 H s - 37 0.859548 8 H s 35 0.656454 7 H s - 33 -0.529052 6 C pz 9 -0.491582 1 C pz - 24 0.484001 5 H s 17 -0.458270 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.105624D-01 - MO Center= -3.7D-01, -9.7D-01, -1.7D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.221810 3 H s 9 1.049503 1 C pz - 35 0.853724 7 H s 39 -0.855684 9 H s - 33 -0.792957 6 C pz 24 -0.771999 5 H s - 22 -0.545542 4 H s 30 -0.499993 6 C s - 15 0.465466 2 C s 37 0.395734 8 H s - - Vector 25 Occ=0.000000D+00 E= 2.354327D-01 - MO Center= -1.7D-01, 2.3D-01, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.061480 4 H s 50 -0.934013 11 H s - 37 -0.880746 8 H s 32 0.872621 6 C py - 8 -0.843488 1 C py 24 -0.722109 5 H s - 30 0.698220 6 C s 35 0.697524 7 H s - 46 -0.640510 10 C px 52 0.619937 12 H s - - Vector 26 Occ=0.000000D+00 E= 2.600964D-01 - MO Center= -1.6D-01, -3.3D-01, 2.1D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.864769 2 C s 6 -1.140232 1 C s - 31 1.105121 6 C px 30 -1.049085 6 C s - 7 -0.972503 1 C px 45 -0.726085 10 C s - 17 -0.705829 2 C py 8 -0.656873 1 C py - 39 0.390122 9 H s 37 -0.384163 8 H s - - Vector 27 Occ=0.000000D+00 E= 3.424629D-01 - MO Center= 1.7D-01, 2.6D-01, 8.2D-03, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.331971 2 C px 46 -1.490685 10 C px - 30 -1.299104 6 C s 52 1.193257 12 H s - 6 1.111054 1 C s 50 -1.080124 11 H s - 31 1.018105 6 C px 7 0.910624 1 C px - 8 0.902423 1 C py 32 -0.895628 6 C py - - Vector 28 Occ=0.000000D+00 E= 4.242154D-01 - MO Center= 5.7D-02, 1.2D+00, -4.3D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.086176 2 C py 45 -2.966033 10 C s - 47 2.801870 10 C py 15 2.334856 2 C s - 31 -0.857604 6 C px 7 0.845478 1 C px - 37 0.624059 8 H s 22 0.540476 4 H s - 6 0.496463 1 C s 52 -0.395536 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.506137D-01 - MO Center= -4.4D-02, -5.9D-01, 4.6D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.672224 6 C px 8 0.560158 1 C py - 27 -0.470504 6 C px 7 -0.445765 1 C px - 3 0.422621 1 C px 21 -0.360324 4 H s - 15 0.346306 2 C s 36 -0.346203 8 H s - 43 0.323364 10 C py 4 -0.314846 1 C py - - - center of mass - -------------- - x = -0.01436150 y = 0.08315372 z = 0.08508444 - - moments of inertia (a.u.) - ------------------ - 195.921849364681 -8.855123893618 15.039532116319 - -8.855123893618 211.137352381643 4.159180047498 - 15.039532116319 4.159180047498 379.876670174464 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.042030 0.281253 0.281253 -0.604536 - 1 0 1 0 -0.190264 -0.799430 -0.799430 1.408596 - 1 0 0 1 -0.052893 -1.199398 -1.199398 2.345903 - - 2 2 0 0 -18.961557 -74.111634 -74.111634 129.261711 - 2 1 1 0 0.304918 -2.888696 -2.888696 6.082309 - 2 1 0 1 0.045057 4.736885 4.736885 -9.428713 - 2 0 2 0 -19.674358 -68.306534 -68.306534 116.938709 - 2 0 1 1 -0.331865 1.207719 1.207719 -2.747302 - 2 0 0 2 -20.676133 -16.823345 -16.823345 12.970558 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.430064 -1.262678 0.274495 0.002055 -0.002973 -0.003813 - 2 C -0.022763 0.282372 0.258067 0.003053 -0.005846 -0.006316 - 3 H -2.789849 -2.161271 -1.574146 -0.003742 -0.003087 -0.001703 - 4 H -4.023544 -0.040501 0.710530 0.006088 -0.000019 -0.001359 - 5 H -2.325627 -2.792600 1.664558 0.000708 -0.000550 -0.002138 - 6 C 2.320992 -1.244920 -0.115210 0.002609 -0.004594 0.004770 - 7 H 2.450495 -2.813018 1.265209 0.002951 0.003983 0.020350 - 8 H 4.058171 -0.135550 0.048275 0.002085 -0.002458 0.001757 - 9 H 1.856106 -1.511581 -2.141776 -0.026998 0.033415 -0.003024 - 10 C 0.098932 2.769854 -0.013224 0.002965 -0.005481 -0.012240 - 11 H -1.559947 3.920782 0.189921 0.005602 -0.008262 0.005310 - 12 H 1.927080 3.674569 -0.241437 0.002625 -0.004127 -0.001594 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 3 energy= -156.351514 - string: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 490.3 - Time prior to 1st pass: 490.3 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 172519 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.949D+05 #integrals = 8.837D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149969 - - Grid integrated density: 32.000035004854 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2986616246 -2.77D+02 1.21D-03 2.56D-03 490.9 - Grid integrated density: 32.000034936331 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2991708047 -5.09D-04 5.60D-04 3.39D-04 491.2 - Grid integrated density: 32.000034943253 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2991757780 -4.97D-06 2.80D-04 3.18D-04 491.5 - Grid integrated density: 32.000034944783 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2992162080 -4.04D-05 6.29D-05 1.30D-05 491.8 - Grid integrated density: 32.000034945291 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2992177471 -1.54D-06 2.30D-05 1.53D-06 492.1 - Grid integrated density: 32.000034945288 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2992179573 -2.10D-07 4.40D-06 3.07D-08 492.4 - Grid integrated density: 32.000034945629 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2992179621 -4.79D-09 1.71D-06 2.06D-09 492.7 - - - Total DFT energy = -156.299217962055 - One electron energy = -447.329341169157 - Coulomb energy = 194.900837392091 - Exchange-Corr. energy = -24.570638672006 - Nuclear repulsion energy = 120.699924487016 - - Numeric. integr. density = 32.000034945629 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008942D+01 - MO Center= 4.4D-02, 1.5D+00, -6.5D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985448 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.253151D-01 - MO Center= 1.1D-01, 4.7D-02, -8.6D-03, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.378159 2 C s 30 0.243112 6 C s - 6 0.191136 1 C s 10 -0.166474 2 C s - 11 0.164754 2 C s 45 0.159414 10 C s - - Vector 6 Occ=2.000000D+00 E=-6.971571D-01 - MO Center= -6.8D-01, -4.8D-01, 9.3D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.562673 1 C s 30 -0.282573 6 C s - 1 -0.183954 1 C s 2 0.174002 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.723842D-01 - MO Center= 3.7D-01, 4.9D-01, 1.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.417764 10 C s 30 0.401763 6 C s - 13 -0.201002 2 C py 41 -0.169957 10 C s - 40 0.163829 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.200642D-01 - MO Center= 3.1D-01, 1.7D-01, 7.9D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470310 2 C s 30 -0.271354 6 C s - 45 -0.268617 10 C s 6 -0.181143 1 C s - 27 -0.174798 6 C px 43 -0.170701 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.688981D-01 - MO Center= 1.6D-01, -1.7D-01, -1.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.174476 6 C pz 42 -0.171495 10 C px - 12 -0.153885 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.460161D-01 - MO Center= -4.3D-02, 2.5D-01, 1.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.228918 10 C py 13 0.222908 2 C py - 27 0.183961 6 C px 3 -0.181535 1 C px - 45 -0.182376 10 C s 17 0.173034 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.308367D-01 - MO Center= -3.4D-01, 7.8D-02, 1.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.207322 1 C pz 42 0.206195 10 C px - 9 0.160254 1 C pz 23 0.154901 5 H s - - Vector 12 Occ=2.000000D+00 E=-3.921748D-01 - MO Center= -6.2D-01, -4.6D-01, -9.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.276178 1 C pz 9 0.222291 1 C pz - 19 -0.201704 3 H s 20 -0.188571 3 H s - 29 -0.168686 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.735411D-01 - MO Center= -3.9D-01, 1.0D-01, 1.8D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.264304 1 C py 42 0.222655 10 C px - 8 0.209498 1 C py 23 -0.179896 5 H s - 24 -0.175998 5 H s 51 0.168761 12 H s - 52 0.164933 12 H s 46 0.158897 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.520168D-01 - MO Center= 3.9D-01, -2.7D-01, 1.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.248640 1 C px 37 0.212261 8 H s - 27 0.196005 6 C px 7 0.193135 1 C px - 36 0.190932 8 H s 12 -0.179993 2 C px - 28 0.176262 6 C py 13 -0.163353 2 C py - 31 0.154269 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.230231D-01 - MO Center= 3.1D-01, -2.3D-02, -1.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.233469 2 C px 28 0.231802 6 C py - 16 0.182432 2 C px 32 0.181804 6 C py - 39 -0.167558 9 H s 27 -0.150178 6 C px - - Vector 16 Occ=2.000000D+00 E=-2.165904D-01 - MO Center= 2.0D-01, 6.1D-01, -1.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.380380 10 C pz 44 0.340311 10 C pz - 18 0.302946 2 C pz 14 0.260848 2 C pz - 33 -0.205601 6 C pz 29 -0.185521 6 C pz - 39 0.182492 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.371686D-02 - MO Center= -8.2D-02, 5.3D-01, -6.9D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.683746 2 C pz 48 -0.595077 10 C pz - 20 0.447851 3 H s 14 0.381991 2 C pz - 39 0.373612 9 H s 44 -0.301964 10 C pz - 6 -0.184435 1 C s 45 0.174735 10 C s - 9 0.163866 1 C pz - - Vector 18 Occ=0.000000D+00 E= 7.723057D-02 - MO Center= 7.6D-01, -6.8D-01, -4.8D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.108839 6 C s 39 -1.091077 9 H s - 35 -0.626166 7 H s 6 0.507448 1 C s - 33 -0.451830 6 C pz 24 -0.383194 5 H s - 20 -0.335158 3 H s 32 -0.330653 6 C py - 15 0.288247 2 C s 45 0.283173 10 C s - - Vector 19 Occ=0.000000D+00 E= 1.369695D-01 - MO Center= -5.8D-02, 2.4D-01, 9.1D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.283798 1 C s 22 -0.971912 4 H s - 37 -0.880438 8 H s 52 -0.727359 12 H s - 45 0.631482 10 C s 31 0.521943 6 C px - 47 0.502911 10 C py 24 -0.480595 5 H s - 50 -0.455631 11 H s 39 0.445559 9 H s - - Vector 20 Occ=0.000000D+00 E= 1.642140D-01 - MO Center= 5.1D-01, -6.5D-01, 2.2D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.062482 7 H s 24 0.879474 5 H s - 37 -0.776287 8 H s 33 -0.729336 6 C pz - 32 0.708996 6 C py 39 -0.687349 9 H s - 8 0.571043 1 C py 50 0.515500 11 H s - 46 0.357272 10 C px 9 -0.338909 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.692628D-01 - MO Center= -7.1D-01, 2.5D-01, 2.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.988611 4 H s 24 -0.910911 5 H s - 52 -0.837062 12 H s 50 0.815438 11 H s - 7 0.778187 1 C px 46 0.720012 10 C px - 8 -0.518289 1 C py 30 -0.337909 6 C s - 31 0.337020 6 C px 16 0.291528 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.793697D-01 - MO Center= -3.7D-01, -5.8D-01, -9.0D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.704439 1 C s 20 -1.173109 3 H s - 30 -0.837747 6 C s 35 0.802659 7 H s - 24 -0.713058 5 H s 45 -0.607618 10 C s - 52 0.544014 12 H s 37 0.529670 8 H s - 22 -0.435624 4 H s 33 -0.416562 6 C pz - - Vector 23 Occ=0.000000D+00 E= 2.006739D-01 - MO Center= 8.5D-01, 5.8D-01, 1.5D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.501141 6 C s 45 -1.462122 10 C s - 37 -1.047530 8 H s 50 0.957287 11 H s - 52 0.900246 12 H s 35 -0.799304 7 H s - 33 0.530438 6 C pz 15 -0.453705 2 C s - 17 0.439419 2 C py 47 -0.409601 10 C py - - Vector 24 Occ=0.000000D+00 E= 2.091620D-01 - MO Center= -1.1D+00, -5.0D-01, -1.5D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.326673 3 H s 9 1.202582 1 C pz - 45 -0.865515 10 C s 22 -0.838512 4 H s - 24 -0.792951 5 H s 15 0.484994 2 C s - 50 0.485088 11 H s 39 -0.458391 9 H s - 18 -0.408923 2 C pz 35 0.390272 7 H s - - Vector 25 Occ=0.000000D+00 E= 2.380893D-01 - MO Center= -1.8D-01, 2.8D-01, 2.4D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.050183 11 H s 22 -0.945749 4 H s - 32 -0.866763 6 C py 8 0.800159 1 C py - 24 0.795345 5 H s 37 0.780649 8 H s - 35 -0.745668 7 H s 46 0.708426 10 C px - 52 -0.649757 12 H s 30 -0.641096 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.564169D-01 - MO Center= -2.9D-01, -3.3D-01, 1.1D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.841487 2 C s 6 -1.232053 1 C s - 31 1.047395 6 C px 7 -0.994285 1 C px - 30 -0.864923 6 C s 8 -0.708717 1 C py - 17 -0.705058 2 C py 45 -0.703688 10 C s - 37 -0.406490 8 H s 47 0.369438 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.420644D-01 - MO Center= 2.6D-01, 2.7D-01, -6.8D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.310680 2 C px 46 -1.455652 10 C px - 30 -1.401306 6 C s 52 1.185070 12 H s - 31 1.111720 6 C px 6 1.048813 1 C s - 50 -1.039771 11 H s 32 -0.934419 6 C py - 8 0.872119 1 C py 7 0.831135 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.128155D-01 - MO Center= 5.9D-02, 1.2D+00, -4.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.016124 2 C py 45 -2.911499 10 C s - 47 2.682289 10 C py 15 2.238253 2 C s - 31 -0.859236 6 C px 7 0.815269 1 C px - 37 0.621817 8 H s 6 0.492131 1 C s - 22 0.475738 4 H s 48 -0.425700 10 C pz - - Vector 29 Occ=0.000000D+00 E= 6.489465D-01 - MO Center= -8.9D-02, -5.7D-01, 4.4D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.665282 6 C px 8 0.597627 1 C py - 27 -0.471810 6 C px 3 0.413680 1 C px - 7 -0.413405 1 C px 21 -0.359566 4 H s - 43 0.335340 10 C py 4 -0.321969 1 C py - 36 -0.317226 8 H s 15 0.302848 2 C s - - - center of mass - -------------- - x = -0.02192857 y = 0.10118819 z = 0.07443310 - - moments of inertia (a.u.) - ------------------ - 194.568117227017 -11.771029232508 12.591752928135 - -11.771029232508 210.150253883137 10.665671527581 - 12.591752928135 10.665671527581 376.506696533554 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.095762 0.447315 0.447315 -0.990391 - 1 0 1 0 -0.206058 -1.214407 -1.214407 2.222756 - 1 0 0 1 -0.000134 -1.022176 -1.022176 2.044217 - - 2 2 0 0 -19.125934 -73.460552 -73.460552 127.795171 - 2 1 1 0 0.509318 -3.947634 -3.947634 8.404586 - 2 1 0 1 0.299151 3.992625 3.992625 -7.686100 - 2 0 2 0 -20.123915 -67.782374 -67.782374 115.440832 - 2 0 1 1 -0.623361 3.154845 3.154845 -6.933051 - 2 0 0 2 -20.786042 -17.058988 -17.058988 13.331935 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.422774 -1.283590 0.276096 0.002801 -0.004462 -0.005112 - 2 C -0.028220 0.288835 0.263501 0.011440 -0.017551 -0.023741 - 3 H -2.874942 -2.037944 -1.613678 -0.003782 -0.002719 -0.001575 - 4 H -3.977403 -0.085805 0.875075 0.007743 0.000172 -0.001513 - 5 H -2.267685 -2.912359 1.544878 -0.000218 -0.001657 -0.001999 - 6 C 2.328855 -1.201943 -0.061270 0.010052 -0.010004 0.028991 - 7 H 2.429584 -2.864895 1.262072 0.005412 -0.001396 0.034793 - 8 H 4.065219 -0.099532 0.191830 0.005203 -0.001617 0.003372 - 9 H 1.490548 -0.810980 -2.192688 -0.055742 0.060327 -0.019957 - 10 C 0.083296 2.773331 -0.123434 0.003979 -0.005069 -0.021027 - 11 H -1.549019 3.918582 0.186844 0.009441 -0.011050 0.009076 - 12 H 1.926363 3.655893 -0.339479 0.003673 -0.004975 -0.001307 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 4 energy= -156.299218 - string: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 493.4 - Time prior to 1st pass: 493.4 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215476 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.949D+05 #integrals = 8.826D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1149087 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2159657277 -2.76D+02 1.06D-03 1.03D-03 494.2 - d= 0,ls=0.0,diis 2 -156.2162198615 -2.54D-04 4.17D-04 4.50D-05 494.5 - d= 0,ls=0.0,diis 3 -156.2161982848 2.16D-05 2.77D-04 2.03D-04 494.8 - d= 0,ls=0.0,diis 4 -156.2162291754 -3.09D-05 4.94D-05 4.79D-06 495.1 - d= 0,ls=0.0,diis 5 -156.2162299168 -7.41D-07 1.34D-05 2.66D-07 495.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2162299564 -3.95D-08 3.93D-06 3.28D-08 495.7 - d= 0,ls=0.0,diis 7 -156.2162299617 -5.39D-09 2.37D-06 1.26D-09 496.0 - - - Total DFT energy = -156.216229961749 - One electron energy = -446.146445020984 - Coulomb energy = 194.249280096464 - Exchange-Corr. energy = -24.522721863642 - Nuclear repulsion energy = 120.203656826413 - - Numeric. integr. density = 31.999998131900 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008788D+01 - MO Center= 3.8D-02, 1.5D+00, -1.4D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985562 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.374620D-01 - MO Center= 9.6D-02, 5.5D-02, -6.1D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.450885 2 C s 6 0.185865 1 C s - 10 -0.174694 2 C s 30 0.175292 6 C s - 11 0.165456 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.018749D-01 - MO Center= -7.7D-01, -4.4D-01, 8.9D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.566058 1 C s 30 -0.203926 6 C s - 1 -0.186718 1 C s 2 0.177375 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.648521D-01 - MO Center= 4.4D-01, 4.2D-01, 5.0D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.401103 6 C s 45 -0.403051 10 C s - 13 -0.199883 2 C py 41 -0.160972 10 C s - 40 0.156894 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.321290D-01 - MO Center= 4.4D-01, 1.2D-01, 7.6D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.465979 2 C s 30 -0.326931 6 C s - 45 -0.293486 10 C s 6 -0.167208 1 C s - 27 -0.154997 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.746789D-01 - MO Center= -1.0D-01, -1.1D-01, -1.9D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.174110 2 C px 42 0.169414 10 C px - 3 -0.155495 1 C px 15 -0.153330 2 C s - 16 0.153813 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.480394D-01 - MO Center= -6.4D-02, 1.6D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.204466 2 C py 43 -0.202162 10 C py - 45 -0.193738 10 C s 27 0.191247 6 C px - 4 0.187345 1 C py 17 0.171541 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.312985D-01 - MO Center= -6.5D-01, -2.6D-01, 3.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.288614 1 C pz 9 0.224649 1 C pz - 19 -0.158835 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.820052D-01 - MO Center= -4.7D-01, 7.2D-02, 4.8D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.239051 10 C py 13 0.225713 2 C py - 4 -0.190700 1 C py 21 -0.167871 4 H s - 22 -0.166825 4 H s 8 -0.154244 1 C py - - Vector 13 Occ=2.000000D+00 E=-3.748061D-01 - MO Center= 7.2D-02, 1.2D-01, 1.6D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.235640 10 C px 4 0.188305 1 C py - 46 0.168739 10 C px 28 -0.167278 6 C py - 8 0.152109 1 C py - - Vector 14 Occ=2.000000D+00 E=-3.575765D-01 - MO Center= 2.0D-01, -3.0D-02, 7.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.213617 1 C px 7 0.166297 1 C px - 37 0.163947 8 H s 12 -0.159593 2 C px - 28 0.157841 6 C py 52 0.153913 12 H s - 13 -0.153110 2 C py - - Vector 15 Occ=2.000000D+00 E=-3.406039D-01 - MO Center= 7.3D-02, -7.7D-02, -9.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.225446 2 C px 39 -0.199977 9 H s - 14 0.181584 2 C pz 27 -0.176995 6 C px - 16 0.166834 2 C px 28 0.165214 6 C py - 5 -0.159742 1 C pz 18 0.159851 2 C pz - 20 0.153969 3 H s - - Vector 16 Occ=2.000000D+00 E=-1.682563D-01 - MO Center= 5.5D-01, 4.3D-01, -1.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.436555 10 C pz 33 -0.390472 6 C pz - 44 0.338796 10 C pz 29 -0.278683 6 C pz - 18 0.176787 2 C pz 39 0.175828 9 H s - 30 0.151153 6 C s - - Vector 17 Occ=0.000000D+00 E=-1.136887D-02 - MO Center= 6.9D-01, -7.5D-02, -5.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.808296 9 H s 30 -0.575024 6 C s - 33 0.477217 6 C pz 48 0.335850 10 C pz - 29 0.286165 6 C pz 45 -0.281568 10 C s - 38 0.237390 9 H s 35 0.234383 7 H s - 44 0.218975 10 C pz 6 -0.153479 1 C s - - Vector 18 Occ=0.000000D+00 E= 3.420827D-02 - MO Center= -2.1D-02, 2.0D-01, -4.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.804393 9 H s 18 0.789680 2 C pz - 20 0.512052 3 H s 48 -0.415005 10 C pz - 14 0.397461 2 C pz 15 -0.363594 2 C s - 6 -0.211446 1 C s 44 -0.192421 10 C pz - 9 0.186662 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.283424D-01 - MO Center= -3.3D-01, -1.5D-01, 2.8D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.422423 1 C s 24 -0.863683 5 H s - 22 -0.850406 4 H s 37 -0.677824 8 H s - 52 -0.651170 12 H s 30 0.598303 6 C s - 45 0.596790 10 C s 35 -0.476127 7 H s - 47 0.477135 10 C py 31 0.472192 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.610876D-01 - MO Center= -3.2D-01, -8.0D-01, 4.9D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.055452 5 H s 22 -0.957481 4 H s - 35 0.937803 7 H s 8 0.919698 1 C py - 32 0.708959 6 C py 37 -0.669014 8 H s - 33 -0.378549 6 C pz 4 0.252346 1 C py - 7 -0.249705 1 C px 9 -0.237121 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.660078D-01 - MO Center= -1.5D-01, 4.3D-01, 1.9D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.936679 11 H s 52 -0.842552 12 H s - 7 0.811492 1 C px 46 0.750400 10 C px - 22 0.681728 4 H s 35 0.620716 7 H s - 37 -0.513140 8 H s 24 -0.470970 5 H s - 15 -0.433391 2 C s 6 0.411894 1 C s - - Vector 22 Occ=0.000000D+00 E= 1.778777D-01 - MO Center= -3.1D-01, -3.8D-01, -1.5D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.768445 1 C s 20 -1.171179 3 H s - 30 -0.853081 6 C s 37 0.677742 8 H s - 45 -0.648379 10 C s 24 -0.644881 5 H s - 52 0.634183 12 H s 35 0.628609 7 H s - 22 -0.506755 4 H s 15 -0.470951 2 C s - - Vector 23 Occ=0.000000D+00 E= 2.019031D-01 - MO Center= 4.5D-01, -2.6D-01, 1.1D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.683817 6 C s 37 -0.949991 8 H s - 35 -0.912516 7 H s 45 -0.872424 10 C s - 20 -0.833586 3 H s 9 -0.724592 1 C pz - 15 -0.714914 2 C s 50 0.631806 11 H s - 52 0.560765 12 H s 24 0.460703 5 H s - - Vector 24 Occ=0.000000D+00 E= 2.070855D-01 - MO Center= -7.2D-01, 4.1D-01, -8.1D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.547766 10 C s 20 -1.069166 3 H s - 9 -0.983864 1 C pz 50 -0.913893 11 H s - 52 -0.812850 12 H s 22 0.769313 4 H s - 24 0.598271 5 H s 15 -0.391417 2 C s - 18 0.392182 2 C pz 30 -0.351505 6 C s - - Vector 25 Occ=0.000000D+00 E= 2.448525D-01 - MO Center= -3.2D-01, -2.1D-01, 1.8D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.763494 2 C s 6 -1.133679 1 C s - 7 -0.982220 1 C px 31 0.895842 6 C px - 45 -0.865604 10 C s 30 -0.772666 6 C s - 8 -0.592159 1 C py 50 0.562261 11 H s - 17 -0.488853 2 C py 47 0.385832 10 C py - - Vector 26 Occ=0.000000D+00 E= 2.469075D-01 - MO Center= 2.7D-01, 3.2D-01, 2.6D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.017892 11 H s 37 0.970230 8 H s - 35 -0.910098 7 H s 32 -0.899610 6 C py - 52 -0.892560 12 H s 46 0.838440 10 C px - 22 -0.757696 4 H s 24 0.756908 5 H s - 8 0.708794 1 C py 30 -0.391628 6 C s - - Vector 27 Occ=0.000000D+00 E= 3.511462D-01 - MO Center= 3.6D-01, 1.6D-01, 5.8D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.343776 2 C px 30 -1.408705 6 C s - 46 -1.311976 10 C px 15 1.245825 2 C s - 32 -1.217393 6 C py 31 1.058703 6 C px - 52 0.991775 12 H s 50 -0.972481 11 H s - 6 0.948502 1 C s 7 0.859721 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.051447D-01 - MO Center= 1.5D-01, 9.3D-01, -6.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.824038 2 C py 45 -2.374523 10 C s - 47 2.369841 10 C py 15 1.468451 2 C s - 31 -1.233948 6 C px 37 0.774711 8 H s - 30 0.741732 6 C s 7 0.699042 1 C px - 52 -0.527356 12 H s 8 -0.508091 1 C py - - Vector 29 Occ=0.000000D+00 E= 6.471566D-01 - MO Center= -2.3D-01, -3.8D-01, 5.5D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.571389 1 C py 31 0.511654 6 C px - 7 -0.462938 1 C px 27 -0.436401 6 C px - 43 0.397388 10 C py 3 0.389471 1 C px - 47 -0.388352 10 C py 21 -0.380240 4 H s - 4 -0.354550 1 C py 23 0.306691 5 H s - - - center of mass - -------------- - x = -0.00819028 y = 0.09842126 z = 0.05658519 - - moments of inertia (a.u.) - ------------------ - 196.234650182176 -11.251720539465 5.667968020752 - -11.251720539465 213.810146675044 20.931756960246 - 5.667968020752 20.931756960246 379.791150985271 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.254048 0.291377 0.291377 -0.836802 - 1 0 1 0 -0.247486 -1.358928 -1.358928 2.470369 - 1 0 0 1 -0.013571 -0.792898 -0.792898 1.572225 - - 2 2 0 0 -19.472872 -74.062451 -74.062451 128.652030 - 2 1 1 0 0.859217 -3.898738 -3.898738 8.656693 - 2 1 0 1 0.132260 1.893963 1.893963 -3.655666 - 2 0 2 0 -20.793064 -68.166346 -68.166346 115.539628 - 2 0 1 1 -0.506292 6.263249 6.263249 -13.032791 - 2 0 0 2 -20.703766 -17.401895 -17.401895 14.100023 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.425874 -1.284938 0.274009 0.001600 -0.002634 -0.001357 - 2 C 0.029530 0.224177 0.120668 0.010203 -0.019600 -0.006304 - 3 H -2.965286 -1.961455 -1.608768 0.000214 0.000354 -0.000929 - 4 H -3.936768 -0.077877 0.978783 0.002858 -0.000768 -0.001181 - 5 H -2.246965 -2.942747 1.499182 -0.001803 -0.001917 -0.001350 - 6 C 2.388403 -1.217880 0.143715 0.000469 -0.001265 0.023968 - 7 H 2.437868 -2.916307 1.338657 0.003031 0.003469 0.021792 - 8 H 4.088126 -0.075124 0.229575 -0.000335 -0.000267 -0.000024 - 9 H 1.019889 -0.188444 -2.271927 -0.032382 0.042306 -0.025095 - 10 C 0.072477 2.787296 -0.271674 0.003608 -0.005977 -0.019962 - 11 H -1.538348 3.908301 0.200369 0.010338 -0.007843 0.010863 - 12 H 1.917469 3.672090 -0.393954 0.002199 -0.005856 -0.000421 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 5 energy= -156.216230 - string: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 496.6 - Time prior to 1st pass: 496.6 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215413 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.840D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 918998 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2153227339 -2.76D+02 9.31D-04 9.08D-04 497.4 - d= 0,ls=0.0,diis 2 -156.2155311554 -2.08D-04 3.43D-04 3.10D-05 497.9 - d= 0,ls=0.0,diis 3 -156.2155175176 1.36D-05 2.30D-04 1.31D-04 499.3 - d= 0,ls=0.0,diis 4 -156.2155373843 -1.99D-05 4.51D-05 4.50D-06 500.1 - d= 0,ls=0.0,diis 5 -156.2155380583 -6.74D-07 1.16D-05 2.27D-07 500.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2155380911 -3.28D-08 3.25D-06 2.25D-08 500.8 - d= 0,ls=0.0,diis 7 -156.2155380948 -3.67D-09 1.93D-06 9.09D-10 501.1 - - - Total DFT energy = -156.215538094775 - One electron energy = -446.122818274441 - Coulomb energy = 194.237000063852 - Exchange-Corr. energy = -24.522599052149 - Nuclear repulsion energy = 120.192879167963 - - Numeric. integr. density = 31.999995371773 - - Total iterative time = 4.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008810D+01 - MO Center= 1.3D+00, -6.3D-01, 2.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985563 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.375748D-01 - MO Center= 7.0D-02, 9.9D-02, -7.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.451865 2 C s 6 0.185972 1 C s - 10 -0.174798 2 C s 45 0.174071 10 C s - 11 0.165482 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.019190D-01 - MO Center= -8.1D-01, -3.7D-01, 7.7D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.566041 1 C s 45 -0.202289 10 C s - 1 -0.186754 1 C s 2 0.177426 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.647628D-01 - MO Center= 5.4D-01, 2.5D-01, 7.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.402684 6 C s 45 -0.401196 10 C s - 13 -0.175209 2 C py 26 0.160721 6 C s - 25 -0.156671 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.322994D-01 - MO Center= 2.8D-01, 4.0D-01, 2.9D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.465855 2 C s 45 -0.327494 10 C s - 30 -0.294148 6 C s 43 -0.179000 10 C py - 6 -0.166835 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.747441D-01 - MO Center= -1.8D-01, 1.4D-02, -4.0D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.185731 1 C px 15 0.154024 2 C s - 42 -0.152440 10 C px - - Vector 10 Occ=2.000000D+00 E=-4.480349D-01 - MO Center= 5.1D-02, -4.4D-02, 1.5D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.217437 1 C py 27 0.203865 6 C px - 30 0.193384 6 C s 42 -0.158316 10 C px - 8 0.153307 1 C py 13 0.151515 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.313902D-01 - MO Center= -5.9D-01, -3.6D-01, 4.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.268037 1 C pz 9 0.209390 1 C pz - 28 0.172041 6 C py 19 -0.158822 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.818364D-01 - MO Center= -2.2D-01, -3.7D-01, 1.2D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.181853 1 C pz 28 -0.182167 6 C py - 23 0.168571 5 H s 27 0.168545 6 C px - 24 0.167536 5 H s 43 -0.161649 10 C py - 12 -0.159107 2 C px 9 0.150111 1 C pz - - Vector 13 Occ=2.000000D+00 E=-3.748374D-01 - MO Center= 9.3D-02, 1.1D-01, 1.6D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.226867 10 C px 4 0.202513 1 C py - 28 -0.192367 6 C py 46 0.166699 10 C px - 8 0.163005 1 C py - - Vector 14 Occ=2.000000D+00 E=-3.577178D-01 - MO Center= 2.7D-02, 2.6D-01, 2.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.225392 1 C px 12 -0.226398 2 C px - 42 0.198640 10 C px 7 0.178042 1 C px - 27 0.173917 6 C px 52 0.162257 12 H s - 46 0.158051 10 C px 37 0.153892 8 H s - 16 -0.151702 2 C px - - Vector 15 Occ=2.000000D+00 E=-3.409685D-01 - MO Center= -5.1D-02, 1.3D-01, -1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.245381 2 C py 43 -0.205175 10 C py - 39 -0.199368 9 H s 17 0.185078 2 C py - 20 0.154656 3 H s 29 0.154095 6 C pz - 44 0.151138 10 C pz - - Vector 16 Occ=2.000000D+00 E=-1.676235D-01 - MO Center= 6.3D-01, 2.9D-01, -1.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.413203 10 C pz 33 0.409982 6 C pz - 29 0.311347 6 C pz 44 -0.308971 10 C pz - 18 0.191104 2 C pz 39 0.173325 9 H s - 32 0.168786 6 C py 28 0.150262 6 C py - 45 0.150142 10 C s - - Vector 17 Occ=0.000000D+00 E=-1.224320D-02 - MO Center= 3.4D-01, 5.4D-01, -6.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.802990 9 H s 45 -0.569854 10 C s - 48 0.479390 10 C pz 33 0.331395 6 C pz - 44 0.284645 10 C pz 30 -0.282770 6 C s - 38 0.237438 9 H s 50 0.231199 11 H s - 29 0.225069 6 C pz 6 -0.152546 1 C s - - Vector 18 Occ=0.000000D+00 E= 3.436986D-02 - MO Center= 1.8D-01, -1.5D-01, -3.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.811599 9 H s 18 0.796431 2 C pz - 20 0.513026 3 H s 14 0.395468 2 C pz - 33 -0.391166 6 C pz 15 -0.370102 2 C s - 6 -0.212492 1 C s 9 0.192085 1 C pz - 29 -0.170675 6 C pz - - Vector 19 Occ=0.000000D+00 E= 1.282947D-01 - MO Center= -3.7D-01, -8.8D-02, 2.7D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.422592 1 C s 22 -0.860387 4 H s - 24 -0.855238 5 H s 52 -0.676299 12 H s - 37 -0.650318 8 H s 30 0.597081 6 C s - 45 0.598232 10 C s 47 0.505771 10 C py - 50 -0.476756 11 H s 20 -0.466225 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.612412D-01 - MO Center= -9.6D-01, 2.6D-01, 3.1D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.071206 4 H s 24 -0.960384 5 H s - 50 0.923097 11 H s 46 0.712211 10 C px - 8 -0.706941 1 C py 7 0.691288 1 C px - 52 -0.665957 12 H s 47 -0.315658 10 C py - 6 0.209090 1 C s 15 -0.206617 2 C s - - Vector 21 Occ=0.000000D+00 E= 1.659658D-01 - MO Center= 2.3D-01, -2.0D-01, 3.0D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.939549 7 H s 37 -0.837995 8 H s - 8 0.742738 1 C py 24 0.662695 5 H s - 32 0.651798 6 C py 50 0.635383 11 H s - 52 -0.518290 12 H s 46 0.480044 10 C px - 22 -0.464418 4 H s 15 -0.444044 2 C s - - Vector 22 Occ=0.000000D+00 E= 1.778423D-01 - MO Center= -4.9D-01, -6.6D-02, -2.0D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.767648 1 C s 20 -1.173105 3 H s - 45 -0.847369 10 C s 52 0.674128 12 H s - 30 -0.650400 6 C s 37 0.643971 8 H s - 22 -0.629798 4 H s 50 0.630064 11 H s - 24 -0.520809 5 H s 15 -0.473754 2 C s - - Vector 23 Occ=0.000000D+00 E= 2.021386D-01 - MO Center= -3.9D-02, 6.0D-01, -3.1D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.687537 10 C s 52 -0.952386 12 H s - 50 -0.916160 11 H s 30 -0.875217 6 C s - 20 -0.830279 3 H s 9 -0.736803 1 C pz - 15 -0.707968 2 C s 35 0.631878 7 H s - 37 0.564196 8 H s 22 0.460908 4 H s - - Vector 24 Occ=0.000000D+00 E= 2.069336D-01 - MO Center= -4.7D-02, -7.6D-01, 1.2D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.547734 6 C s 20 -1.071082 3 H s - 9 -1.000806 1 C pz 35 -0.911722 7 H s - 37 -0.811129 8 H s 24 0.769750 5 H s - 22 0.599031 4 H s 15 -0.396322 2 C s - 45 -0.347682 10 C s 16 -0.328812 2 C px - - Vector 25 Occ=0.000000D+00 E= 2.447058D-01 - MO Center= -3.9D-01, -8.5D-02, 1.6D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.761180 2 C s 6 -1.123372 1 C s - 7 -0.951168 1 C px 30 -0.865042 6 C s - 45 -0.789944 10 C s 47 0.746864 10 C py - 8 -0.633402 1 C py 16 -0.610856 2 C px - 35 0.598224 7 H s 31 0.549808 6 C px - - Vector 26 Occ=0.000000D+00 E= 2.470713D-01 - MO Center= 3.3D-01, 2.2D-01, 2.8D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.999495 7 H s 52 0.986127 12 H s - 46 -0.924294 10 C px 50 -0.925300 11 H s - 37 -0.889512 8 H s 24 -0.761130 5 H s - 32 0.758640 6 C py 22 0.748426 4 H s - 8 -0.593651 1 C py 7 0.515566 1 C px - - Vector 27 Occ=0.000000D+00 E= 3.511660D-01 - MO Center= 2.7D-01, 3.1D-01, 3.4D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.751972 2 C py 16 1.574358 2 C px - 47 1.518859 10 C py 32 -1.420717 6 C py - 45 -1.407935 10 C s 15 1.250986 2 C s - 7 1.138054 1 C px 37 0.989133 8 H s - 35 -0.971505 7 H s 6 0.945386 1 C s - - Vector 28 Occ=0.000000D+00 E= 4.049378D-01 - MO Center= 8.4D-01, -2.6D-01, 1.4D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.361666 6 C s 16 2.218697 2 C px - 31 2.221697 6 C px 17 -1.796566 2 C py - 15 1.451305 2 C s 47 -0.949266 10 C py - 32 -0.904310 6 C py 8 0.840852 1 C py - 46 -0.796756 10 C px 52 0.775682 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.471490D-01 - MO Center= -4.8D-01, 5.7D-02, -1.9D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.640445 1 C py 4 -0.483783 1 C py - 46 -0.476722 10 C px 31 0.409919 6 C px - 27 -0.391026 6 C px 23 0.381731 5 H s - 42 0.374181 10 C px 47 -0.313362 10 C py - 21 -0.304676 4 H s 43 0.300907 10 C py - - - center of mass - -------------- - x = 0.00647752 y = 0.07344930 z = 0.06055703 - - moments of inertia (a.u.) - ------------------ - 197.135484285099 -13.071575548806 -2.439610076684 - -13.071575548806 217.784894066794 34.717375146738 - -2.439610076684 34.717375146738 375.160527644156 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.337993 0.143938 0.143938 -0.625869 - 1 0 1 0 -0.107851 -1.111007 -1.111007 2.114163 - 1 0 0 1 -0.039112 -0.833031 -0.833031 1.626951 - - 2 2 0 0 -19.564067 -73.773736 -73.773736 127.983406 - 2 1 1 0 0.814571 -4.510368 -4.510368 9.835306 - 2 1 0 1 -0.422627 -0.665918 -0.665918 0.909209 - 2 0 2 0 -20.383839 -66.949912 -66.949912 113.515984 - 2 0 1 1 0.386965 10.625115 10.625115 -20.863266 - 2 0 0 2 -21.010929 -18.902432 -18.902432 16.793935 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.425808 -1.285243 0.273996 -0.001279 0.002181 -0.002049 - 2 C 0.123049 0.063581 0.144834 -0.010436 0.015923 -0.011674 - 3 H -3.010497 -1.883658 -1.621530 0.000603 -0.000180 -0.000835 - 4 H -3.917022 -0.062825 1.024166 -0.002324 -0.001005 -0.001525 - 5 H -2.263340 -2.963432 1.454564 0.000888 0.002466 -0.001732 - 6 C 2.381208 -1.189892 0.400136 -0.000535 0.000741 -0.020763 - 7 H 2.450938 -2.960358 1.366856 -0.002903 0.015151 0.006974 - 8 H 4.084965 -0.062043 0.235112 -0.003806 0.004502 -0.002217 - 9 H 0.623201 0.493839 -2.386290 0.022878 -0.052212 -0.009212 - 10 C 0.088510 2.745342 -0.524108 -0.004253 0.006674 0.022045 - 11 H -1.504457 3.869930 0.187190 0.001557 0.006062 0.020998 - 12 H 1.908590 3.679986 -0.402263 -0.000390 -0.000302 -0.000009 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.12 | - ---------------------------------------- - | WALL | 0.00 | 0.13 | - ---------------------------------------- -string: finished bead 6 energy= -156.215538 - string: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 501.8 - Time prior to 1st pass: 501.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215221 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.948D+05 #integrals = 8.867D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1147608 - - Grid integrated density: 32.000035156667 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2977293311 -2.77D+02 1.19D-03 2.35D-03 503.5 - Grid integrated density: 32.000035056101 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.2981970369 -4.68D-04 5.25D-04 2.94D-04 503.8 - Grid integrated density: 32.000035060439 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.2982004275 -3.39D-06 2.63D-04 2.85D-04 504.1 - Grid integrated density: 32.000035059681 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.2982367372 -3.63D-05 5.71D-05 1.05D-05 504.5 - Grid integrated density: 32.000035059540 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.2982379632 -1.23D-06 2.15D-05 1.33D-06 504.8 - Grid integrated density: 32.000035059303 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2982381467 -1.84D-07 4.26D-06 2.86D-08 505.1 - Grid integrated density: 32.000035059605 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.2982381512 -4.41D-09 1.64D-06 1.97D-09 505.4 - - - Total DFT energy = -156.298238151152 - One electron energy = -447.310538339818 - Coulomb energy = 194.890113387023 - Exchange-Corr. energy = -24.569449857382 - Nuclear repulsion energy = 120.691636659024 - - Numeric. integr. density = 32.000035059605 - - Total iterative time = 3.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008938D+01 - MO Center= 1.2D+00, -6.0D-01, 2.9D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985450 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.254734D-01 - MO Center= 6.3D-02, 1.3D-01, -2.2D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.378845 2 C s 45 0.242549 10 C s - 6 0.190962 1 C s 10 -0.166560 2 C s - 11 0.164755 2 C s 30 0.159137 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.972056D-01 - MO Center= -8.0D-01, -2.7D-01, 5.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.562867 1 C s 45 -0.281360 10 C s - 1 -0.184041 1 C s 2 0.174097 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.722901D-01 - MO Center= 5.7D-01, 1.5D-01, 7.6D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.417640 6 C s 45 -0.402012 10 C s - 26 0.169876 6 C s 25 -0.163764 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.201863D-01 - MO Center= 2.6D-01, 2.7D-01, 6.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470114 2 C s 45 -0.272335 10 C s - 30 -0.268581 6 C s 43 -0.191757 10 C py - 6 -0.180913 1 C s 27 -0.155433 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.689944D-01 - MO Center= -9.2D-02, 2.7D-01, -8.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.159707 10 C py 3 0.152878 1 C px - - Vector 10 Occ=2.000000D+00 E=-4.460698D-01 - MO Center= 1.4D-01, -6.5D-02, 1.5D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.215051 1 C py 27 0.195327 6 C px - 12 -0.190252 2 C px 42 -0.187941 10 C px - 30 0.182755 6 C s 8 0.150586 1 C py - - Vector 11 Occ=2.000000D+00 E=-4.307043D-01 - MO Center= -1.5D-01, -2.6D-01, 7.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.226668 6 C py 5 0.168469 1 C pz - 21 0.155873 4 H s 32 0.152482 6 C py - - Vector 12 Occ=2.000000D+00 E=-3.919965D-01 - MO Center= -7.2D-01, -2.8D-01, -1.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.299981 1 C pz 9 0.240729 1 C pz - 19 -0.201230 3 H s 20 -0.188198 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.735415D-01 - MO Center= -1.6D-01, -2.7D-01, 2.4D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.203386 1 C py 27 0.202166 6 C px - 3 0.193293 1 C px 21 -0.178680 4 H s - 22 -0.174691 4 H s 36 0.168800 8 H s - 8 -0.166263 1 C py 37 0.164893 8 H s - 7 0.150510 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.521471D-01 - MO Center= -8.2D-02, 5.4D-01, -2.6D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.247265 10 C px 12 0.236940 2 C px - 52 -0.211733 12 H s 3 -0.206173 1 C px - 46 -0.197994 10 C px 51 -0.190451 12 H s - 7 -0.161931 1 C px 4 -0.158011 1 C py - - Vector 15 Occ=2.000000D+00 E=-3.231793D-01 - MO Center= 1.0D-01, 3.3D-01, -7.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.287426 2 C py 17 0.215521 2 C py - 44 0.213722 10 C pz 43 -0.200320 10 C py - 48 0.181282 10 C pz 39 -0.168164 9 H s - - Vector 16 Occ=2.000000D+00 E=-2.160890D-01 - MO Center= 6.0D-01, -7.1D-02, 5.4D-03, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.357742 6 C pz 18 0.321438 2 C pz - 29 0.317578 6 C pz 14 0.275311 2 C pz - 48 -0.220839 10 C pz 44 -0.205406 10 C pz - 39 0.183451 9 H s 32 0.154425 6 C py - - Vector 17 Occ=0.000000D+00 E= 3.371011D-02 - MO Center= 3.8D-01, -2.7D-01, 6.6D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.665778 2 C pz 33 -0.567405 6 C pz - 20 0.447038 3 H s 14 0.372497 2 C pz - 39 0.373449 9 H s 29 -0.281391 6 C pz - 32 -0.209225 6 C py 6 -0.184047 1 C s - 30 0.175102 6 C s 9 0.173017 1 C pz - - Vector 18 Occ=0.000000D+00 E= 7.623731D-02 - MO Center= -1.5D-01, 9.0D-01, -7.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.101988 10 C s 39 1.093523 9 H s - 50 0.618813 11 H s 48 0.523333 10 C pz - 6 -0.499436 1 C s 22 0.377829 4 H s - 20 0.331754 3 H s 15 -0.285459 2 C s - 30 -0.279464 6 C s 7 0.269710 1 C px - - Vector 19 Occ=0.000000D+00 E= 1.367773D-01 - MO Center= 1.2D-01, -8.3D-02, 1.5D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.287149 1 C s 24 -0.973479 5 H s - 52 -0.877725 12 H s 37 -0.726257 8 H s - 30 0.632926 6 C s 31 0.504641 6 C px - 22 -0.484093 4 H s 35 -0.457922 7 H s - 46 0.447747 10 C px 39 0.442175 9 H s - - Vector 20 Occ=0.000000D+00 E= 1.640227D-01 - MO Center= -3.4D-01, 8.5D-01, -2.4D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.068703 11 H s 22 0.859497 4 H s - 46 0.838039 10 C px 52 -0.781614 12 H s - 39 -0.672748 9 H s 7 0.625956 1 C px - 48 -0.551335 10 C pz 35 0.523523 7 H s - 37 -0.348035 8 H s 47 -0.293664 10 C py - - Vector 21 Occ=0.000000D+00 E= 1.692898D-01 - MO Center= -2.5D-01, -6.0D-01, 4.0D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.981745 5 H s 8 0.956180 1 C py - 22 -0.938373 4 H s 37 -0.822499 8 H s - 35 0.813035 7 H s 32 0.656234 6 C py - 47 0.378232 10 C py 45 -0.349560 10 C s - 6 0.266741 1 C s 4 0.261353 1 C py - - Vector 22 Occ=0.000000D+00 E= 1.792570D-01 - MO Center= -7.0D-01, -3.2D-03, -1.9D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.700496 1 C s 20 -1.172639 3 H s - 45 -0.835441 10 C s 50 0.805765 11 H s - 22 -0.702094 4 H s 30 -0.603359 6 C s - 37 0.556773 8 H s 52 0.532676 12 H s - 24 -0.450505 5 H s 47 -0.445209 10 C py - - Vector 23 Occ=0.000000D+00 E= 2.006322D-01 - MO Center= 8.8D-01, 5.3D-01, 1.6D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.498236 10 C s 30 1.472344 6 C s - 52 1.045271 12 H s 35 -0.962771 7 H s - 37 -0.907258 8 H s 50 0.791324 11 H s - 48 -0.505725 10 C pz 15 0.449320 2 C s - 17 0.449230 2 C py 31 0.313033 6 C px - - Vector 24 Occ=0.000000D+00 E= 2.090191D-01 - MO Center= -9.9D-01, -6.4D-01, -1.3D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.329672 3 H s 9 1.227695 1 C pz - 30 -0.853381 6 C s 24 -0.838725 5 H s - 22 -0.794005 4 H s 15 0.486121 2 C s - 35 0.476047 7 H s 39 -0.459000 9 H s - 18 -0.396451 2 C pz 50 0.397168 11 H s - - Vector 25 Occ=0.000000D+00 E= 2.380608D-01 - MO Center= 8.9D-02, -1.7D-01, 3.1D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.056950 7 H s 24 -0.942663 5 H s - 22 0.794925 4 H s 52 0.778890 12 H s - 46 -0.771256 10 C px 50 -0.740331 11 H s - 8 -0.727491 1 C py 37 -0.645487 8 H s - 45 -0.647931 10 C s 32 0.625379 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.562250D-01 - MO Center= -4.8D-01, -2.3D-03, 5.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.838867 2 C s 6 -1.234832 1 C s - 7 -1.087748 1 C px 47 0.943158 10 C py - 45 -0.859750 10 C s 16 -0.736344 2 C px - 30 -0.700922 6 C s 8 -0.548524 1 C py - 46 0.413614 10 C px 52 -0.412414 12 H s - - Vector 27 Occ=0.000000D+00 E= 3.421123D-01 - MO Center= 3.3D-01, 1.5D-01, 1.5D-02, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.848820 2 C py 45 -1.402210 10 C s - 47 1.384526 10 C py 32 -1.374402 6 C py - 16 1.319787 2 C px 37 1.185092 8 H s - 7 1.164099 1 C px 6 1.048174 1 C s - 35 -1.039143 7 H s 15 0.628836 2 C s - - Vector 28 Occ=0.000000D+00 E= 4.128763D-01 - MO Center= 9.9D-01, -4.4D-01, 2.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.908720 6 C s 16 2.645971 2 C px - 31 2.440330 6 C px 15 2.235656 2 C s - 17 -1.435522 2 C py 32 -1.184157 6 C py - 8 0.871043 1 C py 46 -0.761610 10 C px - 52 0.621539 12 H s 47 -0.528096 10 C py - - Vector 29 Occ=0.000000D+00 E= 6.488552D-01 - MO Center= -5.7D-01, 2.6D-01, -9.5D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.605011 1 C py 47 -0.509334 10 C py - 4 -0.487998 1 C py 46 -0.453503 10 C px - 42 0.414937 10 C px 23 0.360559 5 H s - 27 -0.329476 6 C px 43 0.316617 10 C py - 51 0.316559 12 H s 9 -0.301319 1 C pz - - - center of mass - -------------- - x = -0.00019625 y = 0.06711683 z = 0.08141372 - - moments of inertia (a.u.) - ------------------ - 194.989563586469 -15.364814804081 -7.158787668618 - -15.364814804081 221.273521426949 43.780800050598 - -7.158787668618 43.780800050598 365.046324120419 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.224956 0.370684 0.370684 -0.966325 - 1 0 1 0 0.014455 -1.136506 -1.136506 2.287468 - 1 0 0 1 -0.036245 -1.055448 -1.055448 2.074650 - - 2 2 0 0 -19.306318 -72.948416 -72.948416 126.590514 - 2 1 1 0 0.503056 -5.286357 -5.286357 11.075769 - 2 1 0 1 -0.307184 -2.035270 -2.035270 3.763355 - 2 0 2 0 -19.578859 -64.748692 -64.748692 109.918524 - 2 0 1 1 0.333243 13.386409 13.386409 -26.439574 - 2 0 0 2 -21.131302 -20.609882 -20.609882 20.088462 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.422868 -1.280613 0.276571 -0.001656 0.003132 -0.006355 - 2 C 0.128864 0.021303 0.308329 -0.005704 0.012229 -0.029161 - 3 H -3.028160 -1.771140 -1.656904 -0.004015 -0.002349 -0.001680 - 4 H -3.908386 -0.081746 1.078480 -0.001232 0.000114 -0.002266 - 5 H -2.275127 -3.016945 1.359895 0.004235 0.006109 -0.002516 - 6 C 2.353616 -1.134064 0.538728 0.000755 0.000479 -0.021992 - 7 H 2.456607 -2.974990 1.359045 -0.005865 0.015412 0.004677 - 8 H 4.068326 -0.030304 0.284264 -0.002140 0.005123 -0.003060 - 9 H 0.323026 1.205515 -2.532573 0.025986 -0.080883 0.003648 - 10 C 0.102133 2.638185 -0.708147 -0.007628 0.020682 0.024398 - 11 H -1.454835 3.822591 0.128707 -0.003627 0.013913 0.032174 - 12 H 1.881748 3.665615 -0.439152 0.000892 0.006039 0.002134 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.11 | - ---------------------------------------- -string: finished bead 7 energy= -156.298238 - string: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 506.2 - Time prior to 1st pass: 506.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215174 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.933D+05 #integrals = 8.847D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1147507 - - Grid integrated density: 31.999959921553 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3511016577 -2.77D+02 8.37D-04 1.13D-03 506.8 - Grid integrated density: 31.999959968533 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3513155678 -2.14D-04 2.59D-04 6.31D-05 507.1 - Grid integrated density: 31.999959982969 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3513153482 2.20D-07 1.25D-04 7.45D-05 507.4 - Grid integrated density: 31.999959978015 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3513246647 -9.32D-06 2.42D-05 1.93D-06 507.7 - Grid integrated density: 31.999959976631 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3513248823 -2.18D-07 7.93D-06 2.30D-07 508.0 - Grid integrated density: 31.999959977063 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3513249143 -3.20D-08 1.35D-06 1.84D-09 508.3 - Grid integrated density: 31.999959977184 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3513249147 -3.27D-10 3.65D-07 1.00D-10 508.7 - - - Total DFT energy = -156.351324914653 - One electron energy = -446.991993918817 - Coulomb energy = 194.774146922221 - Exchange-Corr. energy = -24.608324293211 - Nuclear repulsion energy = 120.474846375154 - - Numeric. integr. density = 31.999959977184 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009487D+01 - MO Center= 1.2D+00, -5.8D-01, 3.4D-01, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985298 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.133800D-01 - MO Center= 4.3D-02, 1.0D-01, 1.5D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.341940 2 C s 45 0.254954 10 C s - 6 0.213116 1 C s 30 0.183255 6 C s - 11 0.168435 2 C s 10 -0.163190 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.932208D-01 - MO Center= -7.5D-01, -1.1D-01, 3.1D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.541288 1 C s 45 -0.351813 10 C s - 1 -0.176634 1 C s 2 0.166915 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.770093D-01 - MO Center= 5.0D-01, 1.3D-01, 6.2D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.414834 6 C s 45 -0.388081 10 C s - 26 0.171752 6 C s 25 -0.164277 6 C s - 12 0.150461 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.161530D-01 - MO Center= 3.2D-01, -1.9D-02, 1.2D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476179 2 C s 30 -0.273308 6 C s - 45 -0.220098 10 C s 6 -0.187194 1 C s - 27 -0.183686 6 C px 43 -0.162850 10 C py - 3 0.151264 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.567537D-01 - MO Center= 1.1D-02, 3.2D-01, -3.6D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.185250 10 C py 49 0.160534 11 H s - 28 -0.157950 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.449647D-01 - MO Center= 2.3D-01, -5.3D-02, 1.2D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.208721 2 C px 42 0.190039 10 C px - 4 -0.187362 1 C py 27 -0.174186 6 C px - 28 0.162699 6 C py 30 -0.156027 6 C s - - Vector 11 Occ=2.000000D+00 E=-4.393924D-01 - MO Center= -1.5D-01, 1.1D-01, -5.6D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.218223 10 C pz 28 0.171813 6 C py - 38 -0.156746 9 H s 4 0.151344 1 C py - - Vector 12 Occ=2.000000D+00 E=-3.918534D-01 - MO Center= -1.0D+00, -1.1D-01, -2.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.323481 1 C pz 9 0.257709 1 C pz - 19 -0.215120 3 H s 20 -0.200971 3 H s - 44 -0.165675 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.722645D-01 - MO Center= -3.4D-01, -4.1D-01, 2.6D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.213908 1 C py 27 0.211716 6 C px - 3 0.203987 1 C px 23 0.177909 5 H s - 8 -0.174810 1 C py 21 -0.166015 4 H s - 22 -0.164149 4 H s 24 0.162935 5 H s - 7 0.157286 1 C px 36 0.156084 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.532166D-01 - MO Center= -3.2D-02, 7.5D-01, -1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.278334 10 C px 12 -0.240838 2 C px - 46 0.229388 10 C px 52 0.212402 12 H s - 51 0.200618 12 H s 3 0.190850 1 C px - 27 0.154018 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.277352D-01 - MO Center= 2.1D-01, 1.4D-01, 2.9D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.293876 2 C py 43 -0.233336 10 C py - 17 0.208714 2 C py 44 0.186695 10 C pz - 47 -0.176576 10 C py 28 -0.173548 6 C py - 35 0.174136 7 H s 34 0.153022 7 H s - 48 0.151269 10 C pz - - Vector 16 Occ=2.000000D+00 E=-2.361180D-01 - MO Center= 5.6D-01, -2.2D-01, 1.5D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.357611 6 C pz 29 0.329260 6 C pz - 18 0.320563 2 C pz 14 0.301432 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.706030D-02 - MO Center= 4.2D-01, -2.5D-01, 1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.609918 2 C pz 33 -0.597044 6 C pz - 20 0.410976 3 H s 14 0.361844 2 C pz - 39 0.320191 9 H s 29 -0.306542 6 C pz - 32 -0.215567 6 C py 17 0.168226 2 C py - 9 0.160093 1 C pz 6 -0.157723 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.125126D-01 - MO Center= -4.1D-01, 4.9D-01, -2.6D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.248550 10 C s 6 1.115882 1 C s - 39 -0.797937 9 H s 50 -0.711648 11 H s - 22 -0.685241 4 H s 20 -0.584417 3 H s - 30 0.544896 6 C s 52 -0.508313 12 H s - 24 -0.485612 5 H s 37 -0.472721 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.495504D-01 - MO Center= 1.5D-01, 3.9D-01, -3.6D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.914473 12 H s 24 0.897321 5 H s - 46 -0.777573 10 C px 39 -0.662251 9 H s - 37 0.637038 8 H s 50 -0.610888 11 H s - 30 -0.511441 6 C s 8 0.469023 1 C py - 31 -0.465060 6 C px 6 -0.456768 1 C s - - Vector 20 Occ=0.000000D+00 E= 1.696097D-01 - MO Center= 4.3D-01, -4.6D-01, 3.4D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.042553 7 H s 37 -0.876974 8 H s - 24 0.838190 5 H s 32 0.755768 6 C py - 8 0.698906 1 C py 52 -0.500292 12 H s - 50 0.427823 11 H s 46 0.376248 10 C px - 22 -0.318434 4 H s 33 -0.318055 6 C pz - - Vector 21 Occ=0.000000D+00 E= 1.800921D-01 - MO Center= -9.8D-01, 3.8D-01, -2.0D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.574285 1 C s 22 -1.305127 4 H s - 45 -1.309182 10 C s 39 0.996823 9 H s - 52 0.700913 12 H s 20 -0.607549 3 H s - 7 -0.470289 1 C px 48 0.449229 10 C pz - 8 0.319158 1 C py 46 -0.257996 10 C px - - Vector 22 Occ=0.000000D+00 E= 1.833650D-01 - MO Center= -3.9D-01, 4.2D-02, -2.5D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.042800 1 C s 20 -1.035888 3 H s - 50 0.990861 11 H s 30 -0.836337 6 C s - 37 0.673470 8 H s 48 -0.609789 10 C pz - 24 -0.605414 5 H s 39 -0.592929 9 H s - 9 -0.547491 1 C pz 47 -0.529097 10 C py - - Vector 23 Occ=0.000000D+00 E= 2.016190D-01 - MO Center= 6.4D-01, 1.1D-01, 2.5D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.594689 6 C s 45 -1.124055 10 C s - 35 -0.987890 7 H s 37 -0.895048 8 H s - 52 0.851908 12 H s 50 0.641766 11 H s - 22 0.498991 4 H s 48 -0.500626 10 C pz - 9 -0.484648 1 C pz 6 -0.432110 1 C s - - Vector 24 Occ=0.000000D+00 E= 2.104661D-01 - MO Center= -1.0D+00, 1.7D-01, -3.6D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.216701 3 H s 9 1.060342 1 C pz - 50 0.865182 11 H s 39 -0.858781 9 H s - 22 -0.764019 4 H s 48 -0.738108 10 C pz - 24 -0.541435 5 H s 45 -0.511736 10 C s - 15 0.459446 2 C s 52 0.406519 12 H s - - Vector 25 Occ=0.000000D+00 E= 2.352507D-01 - MO Center= 4.5D-02, -1.4D-01, 3.0D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.061570 5 H s 35 -0.938824 7 H s - 52 -0.878066 12 H s 46 0.798010 10 C px - 8 0.744547 1 C py 22 -0.721582 4 H s - 45 0.704434 10 C s 50 0.690531 11 H s - 37 0.614694 8 H s 32 -0.543007 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.599182D-01 - MO Center= -4.0D-01, 8.1D-02, -4.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.861011 2 C s 6 -1.140157 1 C s - 47 1.051447 10 C py 7 -1.041835 1 C px - 45 -1.046578 10 C s 30 -0.724314 6 C s - 16 -0.670662 2 C px 8 -0.537120 1 C py - 52 -0.388280 12 H s 39 0.386009 9 H s - - Vector 27 Occ=0.000000D+00 E= 3.423219D-01 - MO Center= 2.7D-01, 8.4D-02, 3.9D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.872845 2 C py 32 -1.363050 6 C py - 16 1.308380 2 C px 45 -1.299774 10 C s - 47 1.261066 10 C py 7 1.222027 1 C px - 37 1.193762 8 H s 6 1.109234 1 C s - 35 -1.079230 7 H s 31 -0.538227 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.241339D-01 - MO Center= 1.0D+00, -4.5D-01, 2.8D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.964838 6 C s 16 2.710482 2 C px - 31 2.518596 6 C px 15 2.335281 2 C s - 17 -1.393546 2 C py 32 -1.227169 6 C py - 8 0.900541 1 C py 46 -0.767905 10 C px - 52 0.621795 12 H s 24 0.542247 5 H s - - Vector 29 Occ=0.000000D+00 E= 6.506064D-01 - MO Center= -5.6D-01, 3.0D-01, -1.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.622238 1 C py 46 -0.517884 10 C px - 4 -0.494594 1 C py 47 -0.483633 10 C py - 42 0.438045 10 C px 23 0.361040 5 H s - 15 -0.344892 2 C s 51 0.345446 12 H s - 27 -0.310405 6 C px 43 0.296103 10 C py - - - center of mass - -------------- - x = -0.01208228 y = 0.08096772 z = 0.08828857 - - moments of inertia (a.u.) - ------------------ - 199.897486423611 -15.784078931486 -11.460018277225 - -15.784078931486 222.995553589051 49.544367214939 - -11.460018277225 49.544367214939 364.259917773396 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.175452 0.647103 0.647103 -1.469658 - 1 0 1 0 0.039545 -1.458022 -1.458022 2.955590 - 1 0 0 1 -0.091582 -1.132838 -1.132838 2.174095 - - 2 2 0 0 -19.152250 -72.255853 -72.255853 125.359457 - 2 1 1 0 0.378080 -5.372497 -5.372497 11.123075 - 2 1 0 1 -0.140542 -3.308103 -3.308103 6.475664 - 2 0 2 0 -19.361168 -65.465084 -65.465084 111.568999 - 2 0 1 1 -0.085238 15.213263 15.213263 -30.511764 - 2 0 0 2 -20.772326 -21.663481 -21.663481 22.554636 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.408097 -1.300924 0.281463 -0.000956 0.002064 -0.004615 - 2 C 0.127788 0.024006 0.305106 -0.002469 0.003847 -0.008010 - 3 H -3.092984 -1.635728 -1.661823 -0.004376 -0.002232 -0.002088 - 4 H -3.853552 -0.161976 1.229754 0.000117 0.000424 -0.002173 - 5 H -2.237521 -3.121386 1.219690 0.003216 0.004798 -0.002170 - 6 C 2.343626 -1.094691 0.645424 -0.001327 0.002087 -0.013570 - 7 H 2.452474 -2.989095 1.365500 -0.004978 0.009813 0.002318 - 8 H 4.071648 -0.016517 0.388239 -0.001810 0.003844 -0.002991 - 9 H -0.089156 1.856146 -2.710178 0.015163 -0.039522 0.009037 - 10 C 0.071705 2.633751 -0.768604 -0.003259 0.005509 0.003149 - 11 H -1.400526 3.812593 0.141267 0.001670 0.005836 0.020259 - 12 H 1.869825 3.638701 -0.578690 -0.000991 0.003532 0.000854 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 8 energy= -156.351325 - string: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 509.3 - Time prior to 1st pass: 509.3 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215172 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.919D+05 #integrals = 8.824D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1147486 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3685043649 -2.76D+02 4.88D-04 4.94D-04 510.1 - d= 0,ls=0.0,diis 2 -156.3686134605 -1.09D-04 8.19D-05 5.16D-06 510.4 - d= 0,ls=0.0,diis 3 -156.3686143635 -9.03D-07 3.10D-05 2.94D-06 510.7 - d= 0,ls=0.0,diis 4 -156.3686147553 -3.92D-07 5.52D-06 5.24D-08 511.1 - d= 0,ls=0.0,diis 5 -156.3686147614 -6.07D-09 2.28D-06 1.52D-08 511.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3686147633 -1.97D-09 6.12D-07 1.68D-09 511.7 - d= 0,ls=0.0,diis 7 -156.3686147635 -2.14D-10 2.91D-07 7.67D-11 512.0 - - - Total DFT energy = -156.368614763546 - One electron energy = -445.883725539972 - Coulomb energy = 194.218785995825 - Exchange-Corr. energy = -24.605016831998 - Nuclear repulsion energy = 119.901341612599 - - Numeric. integr. density = 31.999993790582 - - Total iterative time = 2.7s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009850D+01 - MO Center= 1.2D+00, -5.7D-01, 3.6D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985173 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.071738D-01 - MO Center= 2.9D-02, 7.0D-02, 1.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332520 2 C s 45 0.248262 10 C s - 6 0.227992 1 C s 30 0.195002 6 C s - 11 0.171142 2 C s 10 -0.162573 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.912846D-01 - MO Center= -6.8D-01, 8.6D-02, -7.7D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.508863 1 C s 45 -0.410101 10 C s - 1 -0.166173 1 C s 2 0.156994 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.786206D-01 - MO Center= 4.1D-01, 4.1D-02, 6.5D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.414996 6 C s 45 -0.349899 10 C s - 6 -0.216088 1 C s 26 0.172980 6 C s - 25 -0.164514 6 C s 12 0.161484 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.178872D-01 - MO Center= 3.6D-01, -1.1D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470622 2 C s 30 -0.278554 6 C s - 45 -0.200269 10 C s 6 -0.186037 1 C s - 27 -0.186912 6 C px 43 -0.154405 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.516027D-01 - MO Center= 3.6D-01, -1.4D-01, 1.6D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.242764 6 C py 3 -0.169617 1 C px - 34 -0.156606 7 H s 13 0.152964 2 C py - 32 0.152908 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.442856D-01 - MO Center= 1.2D-01, 1.5D-02, 5.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.201722 1 C py 27 0.196268 6 C px - 12 -0.191429 2 C px 42 -0.178369 10 C px - 51 -0.150367 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.370343D-01 - MO Center= -5.3D-01, 5.2D-01, -2.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.259915 10 C pz 48 0.187353 10 C pz - 5 0.179963 1 C pz 38 -0.171032 9 H s - 39 -0.150945 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.885468D-01 - MO Center= -9.9D-01, 1.6D-01, -2.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.301283 1 C pz 9 0.240386 1 C pz - 44 -0.213622 10 C pz 19 -0.194553 3 H s - 20 -0.179807 3 H s 48 -0.172132 10 C pz - 21 0.152570 4 H s - - Vector 13 Occ=2.000000D+00 E=-3.702698D-01 - MO Center= -3.9D-01, -4.4D-01, 2.0D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.226194 1 C py 23 -0.197070 5 H s - 27 -0.191006 6 C px 3 -0.185364 1 C px - 8 0.184325 1 C py 24 -0.184424 5 H s - - Vector 14 Occ=2.000000D+00 E=-3.586429D-01 - MO Center= 6.8D-02, 7.6D-01, -1.8D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.282604 10 C px 12 -0.239067 2 C px - 46 0.235053 10 C px 51 0.185850 12 H s - 52 0.186091 12 H s 3 0.176502 1 C px - 27 0.166327 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.331374D-01 - MO Center= 2.2D-01, -2.9D-02, 7.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.273311 2 C py 43 -0.244513 10 C py - 17 0.189350 2 C py 47 -0.187756 10 C py - 28 -0.171557 6 C py 35 0.167880 7 H s - 4 -0.165298 1 C py 3 -0.163335 1 C px - 34 0.151389 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.407379D-01 - MO Center= 5.3D-01, -2.2D-01, 1.6D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.357895 6 C pz 29 0.330339 6 C pz - 18 0.305091 2 C pz 14 0.297501 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.794397D-02 - MO Center= 4.4D-01, -2.1D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.603636 6 C pz 18 0.593231 2 C pz - 14 0.357916 2 C pz 20 0.341094 3 H s - 29 -0.318208 6 C pz 39 0.284168 9 H s - 32 -0.220310 6 C py 22 -0.213847 4 H s - 50 -0.203885 11 H s 17 0.191985 2 C py - - Vector 18 Occ=0.000000D+00 E= 1.180120D-01 - MO Center= -3.6D-01, 2.7D-01, -1.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.236727 1 C s 45 1.224436 10 C s - 22 -0.665115 4 H s 39 -0.664044 9 H s - 50 -0.643719 11 H s 30 0.637521 6 C s - 52 -0.638173 12 H s 20 -0.633182 3 H s - 24 -0.632258 5 H s 37 -0.529672 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.548163D-01 - MO Center= -1.4D-01, 3.9D-01, -8.8D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.863379 12 H s 46 -0.820581 10 C px - 24 0.793808 5 H s 50 -0.676407 11 H s - 39 -0.660363 9 H s 22 -0.571068 4 H s - 37 0.557116 8 H s 8 0.527885 1 C py - 20 -0.462568 3 H s 7 -0.445341 1 C px - - Vector 20 Occ=0.000000D+00 E= 1.684595D-01 - MO Center= 4.7D-01, -4.2D-01, 3.0D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.021096 7 H s 37 -0.919378 8 H s - 32 0.743361 6 C py 24 0.710531 5 H s - 8 0.663937 1 C py 52 -0.480323 12 H s - 22 -0.411285 4 H s 50 0.395085 11 H s - 6 0.378325 1 C s 46 0.361295 10 C px - - Vector 21 Occ=0.000000D+00 E= 1.831783D-01 - MO Center= -8.6D-01, 3.0D-01, -2.1D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.783308 1 C s 45 -1.532575 10 C s - 22 -0.868441 4 H s 20 -0.849655 3 H s - 39 0.773650 9 H s 24 -0.734921 5 H s - 50 0.711534 11 H s 52 0.702975 12 H s - 7 -0.314045 1 C px 47 -0.273958 10 C py - - Vector 22 Occ=0.000000D+00 E= 1.905805D-01 - MO Center= -9.9D-02, 1.6D-01, -2.4D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.068063 6 C s 39 0.901286 9 H s - 48 0.722252 10 C pz 20 0.697411 3 H s - 37 -0.700743 8 H s 50 -0.700224 11 H s - 22 -0.665970 4 H s 35 -0.639273 7 H s - 9 0.573265 1 C pz 45 -0.575150 10 C s - - Vector 23 Occ=0.000000D+00 E= 1.992955D-01 - MO Center= 2.3D-01, -5.8D-02, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.474284 6 C s 35 -0.897538 7 H s - 45 -0.819487 10 C s 37 -0.810422 8 H s - 22 0.707317 4 H s 9 -0.687125 1 C pz - 52 0.658578 12 H s 50 0.615373 11 H s - 20 -0.603185 3 H s 6 -0.548762 1 C s - - Vector 24 Occ=0.000000D+00 E= 2.079032D-01 - MO Center= -9.9D-01, 5.0D-01, -4.2D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.085276 3 H s 39 -1.029559 9 H s - 50 0.984567 11 H s 9 0.915220 1 C pz - 48 -0.896019 10 C pz 22 -0.841734 4 H s - 47 -0.356354 10 C py 15 0.268386 2 C s - 45 -0.258215 10 C s 52 0.250025 12 H s - - Vector 25 Occ=0.000000D+00 E= 2.353407D-01 - MO Center= 1.2D-01, -7.1D-02, 1.9D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.080669 5 H s 52 -0.999493 12 H s - 46 0.837528 10 C px 35 -0.832872 7 H s - 8 0.729184 1 C py 37 0.678537 8 H s - 22 -0.601916 4 H s 45 0.591302 10 C s - 50 0.569052 11 H s 32 -0.520079 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.554360D-01 - MO Center= -3.6D-01, 1.5D-01, -8.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.864148 2 C s 6 -1.097069 1 C s - 45 -1.084956 10 C s 47 1.045614 10 C py - 7 -0.980266 1 C px 30 -0.738108 6 C s - 16 -0.638538 2 C px 8 -0.565611 1 C py - 39 0.334243 9 H s 31 0.319162 6 C px - - Vector 27 Occ=0.000000D+00 E= 3.449840D-01 - MO Center= 2.0D-01, 3.9D-02, 4.6D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.937245 2 C py 32 -1.322299 6 C py - 7 1.270586 1 C px 16 1.250940 2 C px - 47 1.238142 10 C py 45 -1.223757 10 C s - 37 1.152753 8 H s 6 1.124624 1 C s - 35 -1.100354 7 H s 31 -0.616978 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.336354D-01 - MO Center= 1.0D+00, -4.5D-01, 2.9D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.925660 6 C s 16 2.701654 2 C px - 31 2.538532 6 C px 15 2.331744 2 C s - 17 -1.378230 2 C py 32 -1.232218 6 C py - 8 0.913835 1 C py 46 -0.788100 10 C px - 18 0.678672 2 C pz 52 0.646283 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.500845D-01 - MO Center= -5.3D-01, 3.0D-01, -1.2D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.626774 1 C py 46 -0.577227 10 C px - 4 -0.495795 1 C py 42 0.453907 10 C px - 47 -0.376113 10 C py 23 0.363793 5 H s - 51 0.355991 12 H s 15 -0.316193 2 C s - 27 -0.307691 6 C px 43 0.273619 10 C py - - - center of mass - -------------- - x = -0.01966541 y = 0.08737673 z = 0.04572948 - - moments of inertia (a.u.) - ------------------ - 206.856232614705 -14.896082468775 -13.937581894435 - -14.896082468775 223.979832083622 54.646547826487 - -13.937581894435 54.646547826487 366.712857840950 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.170149 0.821543 0.821543 -1.813235 - 1 0 1 0 0.060128 -1.618323 -1.618323 3.296774 - 1 0 0 1 -0.081813 -0.494120 -0.494120 0.906427 - - 2 2 0 0 -19.082794 -71.720388 -71.720388 124.357982 - 2 1 1 0 0.278560 -5.029762 -5.029762 10.338083 - 2 1 0 1 0.022264 -4.088578 -4.088578 8.199419 - 2 0 2 0 -19.236414 -66.997055 -66.997055 114.757697 - 2 0 1 1 -0.391412 16.913860 16.913860 -34.219132 - 2 0 0 2 -20.650489 -22.481588 -22.481588 24.312687 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.385504 -1.332990 0.268719 -0.000505 0.001005 -0.002136 - 2 C 0.137281 0.018095 0.182522 -0.001007 0.001693 -0.001641 - 3 H -3.190063 -1.544502 -1.640274 -0.002414 -0.001198 -0.001094 - 4 H -3.758308 -0.254045 1.385213 0.000191 0.000277 -0.001156 - 5 H -2.173042 -3.211663 1.090636 0.001369 0.002205 -0.001131 - 6 C 2.340660 -1.078514 0.677420 -0.001180 0.001486 -0.006373 - 7 H 2.440454 -2.992308 1.378533 -0.002760 0.004632 0.000741 - 8 H 4.092526 -0.032431 0.462751 -0.001157 0.002131 -0.001762 - 9 H -0.487935 2.305386 -2.824461 0.007389 -0.017381 0.004181 - 10 C 0.029338 2.658147 -0.851460 -0.001236 0.001579 0.001726 - 11 H -1.333117 3.830957 0.195321 0.001994 0.001902 0.008622 - 12 H 1.865603 3.606956 -0.804500 -0.000685 0.001669 0.000022 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.14 | - ---------------------------------------- - | WALL | 0.00 | 0.24 | - ---------------------------------------- -string: finished bead 9 energy= -156.368615 - string: sum0,sum0_old= 4.1501802874515298E-002 4.6082643026187843E-002 1 T 0.10000000000000001 2 -@zts 4 0.025189 0.431036 -156.3732432 -156.2155381 -156.3732427 -156.2155381 -156.3215814 - string: Path Energy # 4 - string: 1 -156.37324321769617 - string: 2 -156.36864953139278 - string: 3 -156.35151425006558 - string: 4 -156.29921796205483 - string: 5 -156.21622996174949 - string: 6 -156.21553809477490 - string: 7 -156.29823815115205 - string: 8 -156.35132491465305 - string: 9 -156.36861476354613 - string: 10 -156.37324274697954 - string: iteration # 5 - string: = 3.9986008721909425E-002 - string: = 1.5939309231112153 - string: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 513.0 - Time prior to 1st pass: 513.0 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215155 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.918D+05 #integrals = 8.769D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1147365 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3695351486 -2.76D+02 3.38D-04 2.12D-04 514.3 - d= 0,ls=0.0,diis 2 -156.3695711897 -3.60D-05 7.01D-05 2.58D-06 514.7 - d= 0,ls=0.0,diis 3 -156.3695714040 -2.14D-07 2.78D-05 2.20D-06 515.2 - d= 0,ls=0.0,diis 4 -156.3695717002 -2.96D-07 5.18D-06 5.74D-08 516.5 - d= 0,ls=0.0,diis 5 -156.3695717032 -2.95D-09 2.86D-06 3.46D-08 516.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3695717077 -4.52D-09 5.34D-07 5.43D-10 517.5 - d= 0,ls=0.0,diis 7 -156.3695717078 -7.84D-11 2.23D-07 5.30D-11 517.8 - - - Total DFT energy = -156.369571707792 - One electron energy = -445.774094845026 - Coulomb energy = 194.162859037730 - Exchange-Corr. energy = -24.603827803143 - Nuclear repulsion energy = 119.845491902647 - - Numeric. integr. density = 31.999992496286 - - Total iterative time = 4.8s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009901D+01 - MO Center= 5.8D-02, 1.5D+00, 1.5D-02, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985153 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.067330D-01 - MO Center= 3.5D-02, 5.3D-02, 1.9D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332470 2 C s 30 0.247202 6 C s - 6 0.229478 1 C s 45 0.195295 10 C s - 11 0.171207 2 C s 10 -0.162491 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.910976D-01 - MO Center= -2.9D-01, -5.8D-01, 3.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.507763 1 C s 30 -0.410566 6 C s - 1 -0.165955 1 C s 2 0.156837 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.787227D-01 - MO Center= 2.0D-01, 4.0D-01, 1.7D-03, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.414930 10 C s 30 -0.351145 6 C s - 6 -0.216451 1 C s 13 0.198587 2 C py - 41 0.172698 10 C s 40 -0.164205 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.181466D-01 - MO Center= 3.3D-02, 4.4D-01, 2.6D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470308 2 C s 45 -0.279659 10 C s - 43 -0.209168 10 C py 30 -0.198098 6 C s - 6 -0.186300 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.519114D-01 - MO Center= 4.9D-04, 4.9D-01, 4.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.274245 10 C px 12 0.202871 2 C px - 46 0.176390 10 C px 28 0.171694 6 C py - 4 -0.162506 1 C py 49 -0.158368 11 H s - 16 0.150970 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.441814D-01 - MO Center= 1.6D-02, 1.6D-01, 3.5D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.228844 2 C py 43 -0.218426 10 C py - 27 0.206981 6 C px 3 -0.183656 1 C px - 17 0.155911 2 C py 21 0.150213 4 H s - - Vector 11 Occ=2.000000D+00 E=-4.358423D-01 - MO Center= 1.6D-01, -7.3D-01, -5.2D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.272083 6 C pz 5 0.216575 1 C pz - 33 0.198165 6 C pz 38 -0.168346 9 H s - 9 0.157901 1 C pz 14 0.153663 2 C pz - - Vector 12 Occ=2.000000D+00 E=-3.876087D-01 - MO Center= -3.2D-01, -9.3D-01, -5.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.305096 1 C pz 29 -0.244951 6 C pz - 9 0.243467 1 C pz 33 -0.198031 6 C pz - 19 -0.192464 3 H s 20 -0.177897 3 H s - 23 0.150563 5 H s - - Vector 13 Occ=2.000000D+00 E=-3.703406D-01 - MO Center= -6.1D-01, -1.7D-02, 1.3D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.282558 1 C py 8 0.223868 1 C py - 21 0.196141 4 H s 42 0.188914 10 C px - 22 0.183558 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.598958D-01 - MO Center= 6.6D-01, -2.7D-01, -1.1D-03, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.279689 6 C py 13 -0.244228 2 C py - 32 0.226960 6 C py 43 0.218099 10 C py - 36 0.182372 8 H s 37 0.180981 8 H s - 17 -0.153041 2 C py - - Vector 15 Occ=2.000000D+00 E=-3.334416D-01 - MO Center= 2.8D-02, 2.7D-01, 2.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.293022 2 C px 3 -0.230416 1 C px - 27 -0.224096 6 C px 16 0.203671 2 C px - 7 -0.186733 1 C px 42 -0.182238 10 C px - 31 -0.174613 6 C px 50 0.164978 11 H s - 46 -0.155132 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.408661D-01 - MO Center= 2.3D-02, 6.5D-01, 1.9D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.376305 10 C pz 44 0.348478 10 C pz - 18 0.314470 2 C pz 14 0.309661 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.739810D-02 - MO Center= -1.1D-02, 5.6D-01, 1.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.638886 10 C pz 18 0.624362 2 C pz - 14 0.375680 2 C pz 20 0.340470 3 H s - 44 -0.338678 10 C pz 39 0.290175 9 H s - 24 -0.211403 5 H s 35 -0.201997 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.182661D-01 - MO Center= 2.1D-02, -3.9D-01, -9.9D-03, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.242485 1 C s 30 1.216640 6 C s - 24 -0.666631 5 H s 37 -0.648723 8 H s - 39 -0.647652 9 H s 22 -0.642932 4 H s - 45 0.643338 10 C s 35 -0.638798 7 H s - 20 -0.627402 3 H s 52 -0.537473 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.556610D-01 - MO Center= 2.3D-01, -2.9D-01, 2.6D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.861169 8 H s 22 0.769735 4 H s - 32 -0.729326 6 C py 8 -0.701230 1 C py - 35 -0.685282 7 H s 39 -0.650414 9 H s - 24 -0.601430 5 H s 52 0.567823 12 H s - 20 -0.490948 3 H s 47 -0.464754 10 C py - - Vector 20 Occ=0.000000D+00 E= 1.684127D-01 - MO Center= -2.1D-01, 7.3D-01, 9.6D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.028629 11 H s 52 -0.913322 12 H s - 46 0.842333 10 C px 22 0.708053 4 H s - 7 0.658992 1 C px 31 0.490326 6 C px - 37 -0.466470 8 H s 24 -0.418523 5 H s - 6 0.391176 1 C s 35 0.381553 7 H s - - Vector 21 Occ=0.000000D+00 E= 1.834902D-01 - MO Center= -1.8D-01, -8.5D-01, -2.9D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.776331 1 C s 30 -1.550970 6 C s - 20 -0.847699 3 H s 24 -0.826579 5 H s - 39 0.790128 9 H s 22 -0.767458 4 H s - 35 0.722834 7 H s 37 0.695803 8 H s - 16 0.295234 2 C px 7 -0.256751 1 C px - - Vector 22 Occ=0.000000D+00 E= 1.902955D-01 - MO Center= 8.3D-02, -6.2D-02, -1.9D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.128734 10 C s 39 0.879758 9 H s - 33 0.787327 6 C pz 52 -0.722370 12 H s - 50 -0.690486 11 H s 20 0.675762 3 H s - 9 0.657989 1 C pz 24 -0.647529 5 H s - 35 -0.646510 7 H s 30 -0.628115 6 C s - - Vector 23 Occ=0.000000D+00 E= 1.996923D-01 - MO Center= -3.6D-02, 2.3D-01, 1.6D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.422359 10 C s 50 -0.864053 11 H s - 30 -0.779572 6 C s 52 -0.774433 12 H s - 9 -0.735513 1 C pz 24 0.729347 5 H s - 20 -0.649075 3 H s 35 0.638021 7 H s - 37 0.629609 8 H s 33 -0.583817 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.074076D-01 - MO Center= -1.3D-02, -1.1D+00, -1.3D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.056683 3 H s 39 -1.031544 9 H s - 35 1.001865 7 H s 33 -0.969915 6 C pz - 9 0.927416 1 C pz 24 -0.851799 5 H s - 30 -0.257768 6 C s 37 0.246043 8 H s - 29 -0.242854 6 C pz 15 0.241135 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.354957D-01 - MO Center= -2.5D-02, 2.2D-01, 1.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.065652 4 H s 37 -1.012176 8 H s - 32 0.894420 6 C py 8 -0.834386 1 C py - 50 -0.819957 11 H s 52 0.689682 12 H s - 46 -0.632957 10 C px 24 -0.601348 5 H s - 35 0.575515 7 H s 30 0.569267 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.551200D-01 - MO Center= -8.0D-02, -3.4D-01, -3.2D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.863946 2 C s 6 -1.108612 1 C s - 30 -1.076997 6 C s 31 1.074130 6 C px - 7 -0.978219 1 C px 45 -0.734814 10 C s - 17 -0.701322 2 C py 8 -0.569500 1 C py - 47 0.372758 10 C py 39 0.317543 9 H s - - Vector 27 Occ=0.000000D+00 E= 3.452663D-01 - MO Center= 9.5D-02, 2.2D-01, 1.2D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.356229 2 C px 46 -1.490490 10 C px - 30 -1.208170 6 C s 52 1.151294 12 H s - 6 1.117025 1 C s 50 -1.095869 11 H s - 31 0.963124 6 C px 32 -0.966163 6 C py - 7 0.951169 1 C px 8 0.926378 1 C py - - Vector 28 Occ=0.000000D+00 E= 4.329786D-01 - MO Center= 5.3D-02, 1.2D+00, 1.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.104308 2 C py 45 -2.921906 10 C s - 47 2.862227 10 C py 15 2.323314 2 C s - 31 -0.890595 6 C px 7 0.858740 1 C px - 37 0.644373 8 H s 22 0.602727 4 H s - 6 0.471345 1 C s 30 0.427047 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.504330D-01 - MO Center= -3.8D-02, -5.5D-01, 2.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.607153 6 C px 8 0.501975 1 C py - 7 -0.473593 1 C px 27 -0.465912 6 C px - 3 0.420719 1 C px 21 -0.365204 4 H s - 36 -0.355746 8 H s 43 0.342097 10 C py - 4 -0.314948 1 C py 32 0.312422 6 C py - - - center of mass - -------------- - x = -0.00604178 y = 0.05948040 z = 0.04945427 - - moments of inertia (a.u.) - ------------------ - 198.881998168064 -4.417811814223 17.482873143960 - -4.417811814223 213.615655106117 -0.077951548944 - 17.482873143960 -0.077951548944 385.929371463405 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.023091 0.126960 0.126960 -0.277010 - 1 0 1 0 -0.194524 -0.348950 -0.348950 0.503376 - 1 0 0 1 -0.046535 -0.683029 -0.683029 1.319522 - - 2 2 0 0 -18.883683 -75.102905 -75.102905 131.322128 - 2 1 1 0 0.128810 -1.387126 -1.387126 2.903063 - 2 1 0 1 -0.120394 5.494642 5.494642 -11.109678 - 2 0 2 0 -19.330420 -69.386023 -69.386023 119.441626 - 2 0 1 1 -0.116792 -0.041152 -0.041152 -0.034487 - 2 0 0 2 -20.769722 -16.683049 -16.683049 12.596375 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.444492 -1.234876 0.256187 0.000946 -0.001409 -0.001479 - 2 C -0.005663 0.260705 0.144011 0.000820 -0.001388 0.000267 - 3 H -2.760037 -2.278429 -1.517987 -0.001851 -0.001737 -0.000988 - 4 H -4.052129 0.019655 0.562410 0.002591 0.000047 -0.000790 - 5 H -2.376584 -2.642286 1.776616 0.000515 -0.000564 -0.001081 - 6 C 2.330765 -1.318297 -0.186577 0.000072 -0.000303 0.002241 - 7 H 2.486920 -2.771536 1.289828 0.001201 0.002567 0.006399 - 8 H 4.061824 -0.189146 -0.169715 0.000809 -0.001279 0.000549 - 9 H 2.071367 -2.115629 -2.079394 -0.010112 0.012881 -0.001009 - 10 C 0.109388 2.767403 0.028722 0.001420 -0.002444 -0.004435 - 11 H -1.567861 3.920960 0.190309 0.001890 -0.003824 0.001570 - 12 H 1.919500 3.710179 -0.186612 0.001698 -0.002546 -0.001245 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.13 | - ---------------------------------------- -string: finished bead 2 energy= -156.369572 - string: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 518.7 - Time prior to 1st pass: 518.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215375 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.796D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 918826 - - Grid integrated density: 31.999964598228 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3553626133 -2.77D+02 7.57D-04 9.30D-04 519.7 - Grid integrated density: 31.999964597549 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3555197947 -1.57D-04 2.51D-04 5.80D-05 520.0 - Grid integrated density: 31.999964603505 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3555190348 7.60D-07 1.23D-04 6.97D-05 520.3 - Grid integrated density: 31.999964599025 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3555277391 -8.70D-06 2.62D-05 2.64D-06 520.6 - Grid integrated density: 31.999964596751 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3555280578 -3.19D-07 6.91D-06 1.64D-07 520.9 - Grid integrated density: 31.999964596882 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3555280806 -2.27D-08 1.27D-06 1.80D-09 521.2 - Grid integrated density: 31.999964596953 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3555280809 -3.03D-10 3.61D-07 1.12D-10 521.5 - - - Total DFT energy = -156.355528080872 - One electron energy = -446.829779755728 - Coulomb energy = 194.694068158941 - Exchange-Corr. energy = -24.608817560636 - Nuclear repulsion energy = 120.389001076550 - - Numeric. integr. density = 31.999964596953 - - Total iterative time = 2.7s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009589D+01 - MO Center= 5.6D-02, 1.5D+00, 4.0D-03, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985265 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.121589D-01 - MO Center= 7.1D-02, 4.9D-02, 3.1D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.340443 2 C s 30 0.254372 6 C s - 6 0.215557 1 C s 45 0.184697 10 C s - 11 0.168651 2 C s 10 -0.162915 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.927092D-01 - MO Center= -5.0D-01, -5.3D-01, 7.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.539269 1 C s 30 -0.354567 6 C s - 1 -0.176154 1 C s 2 0.166523 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.772164D-01 - MO Center= 3.3D-01, 4.2D-01, 1.0D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.414035 10 C s 30 0.390529 6 C s - 13 -0.197940 2 C py 41 -0.171152 10 C s - 40 0.163602 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.162500D-01 - MO Center= 7.8D-02, 3.8D-01, 5.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476704 2 C s 45 -0.276452 10 C s - 30 -0.214453 6 C s 43 -0.201124 10 C py - 6 -0.187288 1 C s 27 -0.156463 6 C px - 3 0.150363 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.551630D-01 - MO Center= 1.8D-01, 4.8D-02, 5.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.222042 10 C px 12 0.166628 2 C px - 34 -0.155669 7 H s 29 -0.153468 6 C pz - 28 0.150409 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.449122D-01 - MO Center= 4.4D-02, 2.6D-01, 5.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.228442 10 C py 13 0.221679 2 C py - 27 0.190106 6 C px 3 -0.180953 1 C px - 17 0.154267 2 C py 45 -0.150979 10 C s - - Vector 11 Occ=2.000000D+00 E=-4.392641D-01 - MO Center= 3.7D-02, -2.7D-01, -2.6D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.230032 6 C pz 42 0.167490 10 C px - 38 -0.164934 9 H s 5 0.163781 1 C pz - 33 0.161775 6 C pz - - Vector 12 Occ=2.000000D+00 E=-3.907222D-01 - MO Center= -5.8D-01, -8.2D-01, -8.8D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318786 1 C pz 9 0.254056 1 C pz - 19 -0.214064 3 H s 29 -0.203022 6 C pz - 20 -0.200464 3 H s 33 -0.167299 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.723286D-01 - MO Center= -5.9D-01, 1.9D-02, 1.9D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.287272 1 C py 8 0.226573 1 C py - 42 0.196942 10 C px 21 0.176982 4 H s - 23 -0.167330 5 H s 24 -0.165294 5 H s - 22 0.162265 4 H s 51 0.155811 12 H s - 52 0.155116 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.548032D-01 - MO Center= 6.4D-01, -3.5D-01, 6.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.247905 6 C py 13 -0.212029 2 C py - 37 0.207394 8 H s 32 0.201965 6 C py - 36 0.198902 8 H s 3 0.193404 1 C px - 43 0.181087 10 C py 35 -0.150108 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.289466D-01 - MO Center= 1.4D-01, 2.0D-01, 3.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.280789 2 C px 16 0.201506 2 C px - 27 -0.199592 6 C px 28 0.198336 6 C py - 3 -0.194799 1 C px 50 0.172760 11 H s - 42 -0.166661 10 C px 7 -0.162827 1 C px - 32 0.153603 6 C py 31 -0.152396 6 C px - - Vector 16 Occ=2.000000D+00 E=-2.370183D-01 - MO Center= 3.6D-02, 6.7D-01, 1.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.373944 10 C pz 44 0.346702 10 C pz - 18 0.318806 2 C pz 14 0.305586 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.628594D-02 - MO Center= -5.1D-02, 5.6D-01, 1.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.633211 2 C pz 48 -0.627594 10 C pz - 20 0.409970 3 H s 14 0.374856 2 C pz - 39 0.328106 9 H s 44 -0.327549 10 C pz - 6 -0.159392 1 C s 24 -0.151570 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.144244D-01 - MO Center= 1.4D-01, -5.2D-01, -4.0D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.226229 6 C s 6 1.169109 1 C s - 39 -0.739679 9 H s 24 -0.702224 5 H s - 35 -0.689047 7 H s 20 -0.588324 3 H s - 45 0.572164 10 C s 37 -0.552496 8 H s - 22 -0.537812 4 H s 52 -0.507007 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.522823D-01 - MO Center= 4.0D-01, -8.1D-02, 4.3D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.906355 8 H s 22 0.845329 4 H s - 32 -0.691656 6 C py 39 -0.667805 9 H s - 35 -0.656446 7 H s 52 0.643153 12 H s - 8 -0.583835 1 C py 45 -0.505092 10 C s - 31 -0.470682 6 C px 47 -0.450052 10 C py - - Vector 20 Occ=0.000000D+00 E= 1.697659D-01 - MO Center= -3.0D-01, 7.3D-01, 1.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.058425 11 H s 52 -0.867679 12 H s - 22 0.836428 4 H s 46 0.837465 10 C px - 7 0.723784 1 C px 37 -0.472350 8 H s - 31 0.445800 6 C px 35 0.406518 7 H s - 24 -0.346676 5 H s 16 0.318080 2 C px - - Vector 21 Occ=0.000000D+00 E= 1.812258D-01 - MO Center= -6.8D-02, -9.7D-01, -2.8D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.543204 1 C s 30 -1.405284 6 C s - 24 -1.241037 5 H s 39 1.073536 9 H s - 37 0.709469 8 H s 20 -0.563194 3 H s - 33 0.510927 6 C pz 8 -0.464292 1 C py - 22 -0.285442 4 H s 16 0.259492 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.831516D-01 - MO Center= -2.5D-01, -2.5D-01, -1.8D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.106036 1 C s 20 -1.044286 3 H s - 35 0.935828 7 H s 45 -0.907500 10 C s - 33 -0.697087 6 C pz 52 0.698513 12 H s - 22 -0.652666 4 H s 9 -0.621331 1 C pz - 50 0.535779 11 H s 39 -0.527091 9 H s - - Vector 23 Occ=0.000000D+00 E= 2.019807D-01 - MO Center= 2.8D-01, 4.8D-01, 1.5D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.536545 10 C s 30 -1.077621 6 C s - 50 -0.955908 11 H s 52 -0.844847 12 H s - 37 0.821284 8 H s 35 0.666574 7 H s - 9 -0.574553 1 C pz 33 -0.555701 6 C pz - 24 0.538011 5 H s 20 -0.510431 3 H s - - Vector 24 Occ=0.000000D+00 E= 2.100233D-01 - MO Center= -2.7D-01, -9.9D-01, -1.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.178109 3 H s 9 1.013351 1 C pz - 35 0.900603 7 H s 39 -0.888505 9 H s - 33 -0.835309 6 C pz 24 -0.759014 5 H s - 22 -0.519279 4 H s 30 -0.507829 6 C s - 15 0.427536 2 C s 37 0.414728 8 H s - - Vector 25 Occ=0.000000D+00 E= 2.350123D-01 - MO Center= -1.3D-01, 2.0D-01, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.043839 4 H s 50 -0.917646 11 H s - 37 -0.899610 8 H s 32 0.892552 6 C py - 8 -0.828257 1 C py 24 -0.727772 5 H s - 35 0.709834 7 H s 30 0.677615 6 C s - 46 -0.643208 10 C px 52 0.625585 12 H s - - Vector 26 Occ=0.000000D+00 E= 2.598472D-01 - MO Center= -1.5D-01, -3.3D-01, 2.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.859638 2 C s 6 -1.144143 1 C s - 31 1.104770 6 C px 30 -1.047625 6 C s - 7 -0.963432 1 C px 45 -0.727951 10 C s - 17 -0.701890 2 C py 8 -0.663260 1 C py - 37 -0.398994 8 H s 39 0.389436 9 H s - - Vector 27 Occ=0.000000D+00 E= 3.428957D-01 - MO Center= 1.7D-01, 2.5D-01, 1.2D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.324502 2 C px 46 -1.484618 10 C px - 30 -1.271276 6 C s 52 1.192705 12 H s - 6 1.093121 1 C s 50 -1.073020 11 H s - 31 1.014814 6 C px 8 0.908465 1 C py - 32 -0.906838 6 C py 7 0.899627 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.231282D-01 - MO Center= 5.8D-02, 1.2D+00, 8.2D-03, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.086960 2 C py 45 -2.964588 10 C s - 47 2.794128 10 C py 15 2.323531 2 C s - 7 0.853158 1 C px 31 -0.851275 6 C px - 37 0.617410 8 H s 22 0.538427 4 H s - 6 0.509490 1 C s 30 0.383817 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.513353D-01 - MO Center= -5.1D-02, -5.6D-01, 5.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.656518 6 C px 8 0.563158 1 C py - 27 -0.467831 6 C px 7 -0.431137 1 C px - 3 0.411154 1 C px 21 -0.362494 4 H s - 36 -0.346743 8 H s 43 0.336915 10 C py - 15 0.327334 2 C s 4 -0.321904 1 C py - - - center of mass - -------------- - x = -0.01304757 y = 0.07757593 z = 0.09491143 - - moments of inertia (a.u.) - ------------------ - 196.580754428387 -8.822548123606 15.417825341164 - -8.822548123606 211.211787540120 3.537800057140 - 15.417825341164 3.537800057140 380.741655502568 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.039465 0.251771 0.251771 -0.543006 - 1 0 1 0 -0.192106 -0.689266 -0.689266 1.186425 - 1 0 0 1 -0.071084 -1.335498 -1.335498 2.599913 - - 2 2 0 0 -18.938172 -74.175987 -74.175987 129.413802 - 2 1 1 0 0.263122 -2.847283 -2.847283 5.957688 - 2 1 0 1 0.010857 4.857351 4.857351 -9.703845 - 2 0 2 0 -19.597151 -68.538592 -68.538592 117.480032 - 2 0 1 1 -0.334004 1.036403 1.036403 -2.406810 - 2 0 0 2 -20.716289 -16.816493 -16.816493 12.916697 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.431891 -1.266856 0.283133 0.001859 -0.002835 -0.003418 - 2 C -0.022784 0.279789 0.277235 0.002383 -0.004044 -0.003295 - 3 H -2.783967 -2.152383 -1.575519 -0.003669 -0.003426 -0.002248 - 4 H -4.029368 -0.049486 0.723734 0.005707 0.000356 -0.001410 - 5 H -2.325924 -2.812125 1.658784 0.000845 -0.001269 -0.001938 - 6 C 2.318243 -1.252102 -0.114169 0.001835 -0.003057 0.004290 - 7 H 2.436890 -2.852381 1.218275 0.002413 0.003623 0.016515 - 8 H 4.060649 -0.154934 0.065851 0.001776 -0.002415 0.001440 - 9 H 1.899951 -1.560052 -2.135479 -0.023721 0.029290 -0.001593 - 10 C 0.105485 2.768880 0.007472 0.002975 -0.004758 -0.010429 - 11 H -1.555152 3.930018 0.169177 0.004192 -0.007253 0.004261 - 12 H 1.939592 3.659499 -0.246934 0.003405 -0.004213 -0.002177 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.11 | - ---------------------------------------- -string: finished bead 3 energy= -156.355528 - string: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 522.1 - Time prior to 1st pass: 522.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 172156 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.946D+05 #integrals = 8.829D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 917934 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3072005383 -2.77D+02 1.28D-03 2.92D-03 523.4 - d= 0,ls=0.0,diis 2 -156.3077569179 -5.56D-04 6.08D-04 4.44D-04 523.7 - d= 0,ls=0.0,diis 3 -156.3077697750 -1.29D-05 2.96D-04 3.64D-04 524.0 - d= 0,ls=0.0,diis 4 -156.3078155515 -4.58D-05 6.95D-05 1.69D-05 524.3 - d= 0,ls=0.0,diis 5 -156.3078175854 -2.03D-06 2.33D-05 1.59D-06 524.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3078178049 -2.19D-07 4.53D-06 3.19D-08 524.9 - d= 0,ls=0.0,diis 7 -156.3078178097 -4.80D-09 1.85D-06 2.56D-09 525.2 - - - Total DFT energy = -156.307817809683 - One electron energy = -447.307423233580 - Coulomb energy = 194.895143709839 - Exchange-Corr. energy = -24.577819480852 - Nuclear repulsion energy = 120.682281194909 - - Numeric. integr. density = 32.000030871267 - - Total iterative time = 3.0s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009096D+01 - MO Center= 4.8D-02, 1.5D+00, -5.2D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985434 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.243890D-01 - MO Center= 1.1D-01, 4.8D-02, -2.0D-03, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.374245 2 C s 30 0.247577 6 C s - 6 0.191036 1 C s 10 -0.165589 2 C s - 11 0.164229 2 C s 45 0.160769 10 C s - - Vector 6 Occ=2.000000D+00 E=-6.967633D-01 - MO Center= -6.8D-01, -4.9D-01, 9.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.562440 1 C s 30 -0.286626 6 C s - 1 -0.183844 1 C s 2 0.173867 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.731140D-01 - MO Center= 3.7D-01, 4.8D-01, 1.7D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.419189 10 C s 30 0.402234 6 C s - 13 -0.200227 2 C py 41 -0.170152 10 C s - 40 0.163860 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.189030D-01 - MO Center= 2.9D-01, 1.9D-01, 7.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.472012 2 C s 45 -0.271740 10 C s - 30 -0.264904 6 C s 6 -0.181594 1 C s - 43 -0.175369 10 C py 27 -0.171888 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.684211D-01 - MO Center= 2.0D-01, -1.8D-01, -8.3D-03, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.179811 6 C pz 42 -0.170059 10 C px - - Vector 10 Occ=2.000000D+00 E=-4.454965D-01 - MO Center= -5.0D-02, 2.5D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.229864 10 C py 13 0.223671 2 C py - 3 -0.185440 1 C px 27 0.182038 6 C px - 45 -0.177517 10 C s 17 0.170920 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.318993D-01 - MO Center= -2.8D-01, 9.9D-02, 1.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.212329 10 C px 5 0.191144 1 C pz - 23 0.153311 5 H s - - Vector 12 Occ=2.000000D+00 E=-3.930448D-01 - MO Center= -6.8D-01, -5.2D-01, -9.7D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.288213 1 C pz 9 0.231301 1 C pz - 19 -0.207483 3 H s 20 -0.194359 3 H s - 29 -0.165984 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.737463D-01 - MO Center= -3.9D-01, 1.1D-01, 1.8D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.267649 1 C py 42 0.223422 10 C px - 8 0.211620 1 C py 23 -0.182941 5 H s - 24 -0.179552 5 H s 51 0.171080 12 H s - 52 0.167588 12 H s 46 0.160541 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.520816D-01 - MO Center= 4.4D-01, -3.2D-01, 1.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.242673 1 C px 37 0.214533 8 H s - 36 0.195059 8 H s 27 0.192608 6 C px - 28 0.191815 6 C py 7 0.188027 1 C px - 13 -0.168482 2 C py 12 -0.167511 2 C px - 32 0.156211 6 C py 31 0.153196 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.224501D-01 - MO Center= 2.9D-01, -1.1D-03, -2.7D-03, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.244692 2 C px 28 0.223454 6 C py - 16 0.190447 2 C px 32 0.175338 6 C py - 27 -0.160051 6 C px 39 -0.159233 9 H s - - Vector 16 Occ=2.000000D+00 E=-2.202792D-01 - MO Center= 1.7D-01, 6.2D-01, -7.8D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.378315 10 C pz 44 0.341262 10 C pz - 18 0.308061 2 C pz 14 0.269304 2 C pz - 33 -0.192960 6 C pz 29 -0.179916 6 C pz - 39 0.169953 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.299194D-02 - MO Center= -8.2D-02, 5.4D-01, -4.0D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.676082 2 C pz 48 -0.598064 10 C pz - 20 0.447722 3 H s 14 0.380126 2 C pz - 39 0.362872 9 H s 44 -0.305316 10 C pz - 6 -0.191452 1 C s 9 0.163719 1 C pz - 45 0.160942 10 C s - - Vector 18 Occ=0.000000D+00 E= 8.885734D-02 - MO Center= 6.6D-01, -7.0D-01, -3.7D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.174373 6 C s 39 -1.055607 9 H s - 35 -0.690835 7 H s 6 0.650484 1 C s - 24 -0.480609 5 H s 33 -0.405263 6 C pz - 20 -0.394998 3 H s 32 -0.343910 6 C py - 45 0.332978 10 C s 15 0.330876 2 C s - - Vector 19 Occ=0.000000D+00 E= 1.395116D-01 - MO Center= 3.3D-02, 2.5D-01, 6.6D-02, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.189693 1 C s 22 -0.984318 4 H s - 37 -0.887750 8 H s 52 -0.725116 12 H s - 45 0.620564 10 C s 39 0.528037 9 H s - 31 0.518840 6 C px 47 0.494635 10 C py - 50 -0.442463 11 H s 33 0.367189 6 C pz - - Vector 20 Occ=0.000000D+00 E= 1.654591D-01 - MO Center= 4.7D-01, -3.5D-01, 1.4D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.976896 7 H s 37 -0.765796 8 H s - 39 -0.728911 9 H s 24 0.725048 5 H s - 33 -0.722592 6 C pz 50 0.710559 11 H s - 32 0.641670 6 C py 46 0.478044 10 C px - 8 0.444758 1 C py 52 -0.417064 12 H s - - Vector 21 Occ=0.000000D+00 E= 1.695934D-01 - MO Center= -6.8D-01, 1.6D-02, 2.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.037718 5 H s 22 -0.942352 4 H s - 52 0.816990 12 H s 7 -0.728898 1 C px - 50 -0.673537 11 H s 46 -0.652312 10 C px - 8 0.577889 1 C py 30 0.454728 6 C s - 39 -0.419200 9 H s 31 -0.300937 6 C px - - Vector 22 Occ=0.000000D+00 E= 1.791538D-01 - MO Center= -4.6D-01, -5.3D-01, -1.1D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.725925 1 C s 20 -1.185072 3 H s - 30 -0.790525 6 C s 24 -0.739266 5 H s - 35 0.742565 7 H s 45 -0.662776 10 C s - 52 0.567115 12 H s 37 0.488670 8 H s - 50 0.455493 11 H s 22 -0.430770 4 H s - - Vector 23 Occ=0.000000D+00 E= 2.006249D-01 - MO Center= 8.9D-01, 5.3D-01, 1.7D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.480455 6 C s 45 -1.447695 10 C s - 37 -1.063566 8 H s 50 0.950567 11 H s - 52 0.874699 12 H s 35 -0.825484 7 H s - 33 0.585114 6 C pz 17 0.429409 2 C py - 15 -0.412766 2 C s 47 -0.392101 10 C py - - Vector 24 Occ=0.000000D+00 E= 2.094909D-01 - MO Center= -1.0D+00, -5.6D-01, -1.6D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.323696 3 H s 9 1.187646 1 C pz - 22 -0.854926 4 H s 45 -0.770195 10 C s - 24 -0.747072 5 H s 39 -0.528968 9 H s - 15 0.507584 2 C s 35 0.460774 7 H s - 50 0.440601 11 H s 18 -0.401323 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.368633D-01 - MO Center= -1.7D-01, 2.3D-01, 2.3D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.036718 11 H s 22 -0.932105 4 H s - 32 -0.883304 6 C py 24 0.812914 5 H s - 8 0.787750 1 C py 35 -0.774259 7 H s - 37 0.755302 8 H s 46 0.696203 10 C px - 30 -0.647938 6 C s 52 -0.623773 12 H s - - Vector 26 Occ=0.000000D+00 E= 2.565686D-01 - MO Center= -2.7D-01, -3.4D-01, 9.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.821263 2 C s 6 -1.227075 1 C s - 31 1.061164 6 C px 7 -0.974052 1 C px - 30 -0.881030 6 C s 8 -0.724065 1 C py - 17 -0.706041 2 C py 45 -0.686838 10 C s - 37 -0.429468 8 H s 47 0.377611 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.400438D-01 - MO Center= 2.4D-01, 2.9D-01, -7.4D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.276613 2 C px 46 -1.458524 10 C px - 30 -1.360244 6 C s 52 1.198062 12 H s - 31 1.092176 6 C px 6 1.038241 1 C s - 50 -1.042805 11 H s 32 -0.904970 6 C py - 8 0.878396 1 C py 7 0.819192 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.105323D-01 - MO Center= 5.7D-02, 1.2D+00, -3.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.010148 2 C py 45 -2.933473 10 C s - 47 2.678985 10 C py 15 2.272974 2 C s - 7 0.825755 1 C px 31 -0.813785 6 C px - 37 0.595046 8 H s 6 0.517000 1 C s - 22 0.463509 4 H s 48 -0.446360 10 C pz - - Vector 29 Occ=0.000000D+00 E= 6.492878D-01 - MO Center= -7.7D-02, -5.8D-01, 4.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.681050 6 C px 8 0.603705 1 C py - 27 -0.465040 6 C px 3 0.415995 1 C px - 7 -0.413187 1 C px 21 -0.355757 4 H s - 43 0.333410 10 C py 36 -0.321631 8 H s - 4 -0.319147 1 C py 15 0.316898 2 C s - - - center of mass - -------------- - x = -0.02174243 y = 0.09774847 z = 0.08722675 - - moments of inertia (a.u.) - ------------------ - 195.034104486058 -11.854772826899 13.141979513686 - -11.854772826899 209.913188677336 9.729528944467 - 13.141979513686 9.729528944467 377.190412266157 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.094990 0.432222 0.432222 -0.959434 - 1 0 1 0 -0.199637 -1.134971 -1.134971 2.070305 - 1 0 0 1 -0.021103 -1.214760 -1.214760 2.408416 - - 2 2 0 0 -19.103679 -73.482448 -73.482448 127.861217 - 2 1 1 0 0.474944 -3.944997 -3.944997 8.364938 - 2 1 0 1 0.275297 4.137583 4.137583 -7.999870 - 2 0 2 0 -20.014021 -67.972689 -67.972689 115.931357 - 2 0 1 1 -0.631638 2.896081 2.896081 -6.423801 - 2 0 0 2 -20.814290 -16.960074 -16.960074 13.105857 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.424407 -1.287547 0.284295 0.002797 -0.004587 -0.005275 - 2 C -0.032439 0.292375 0.297970 0.009701 -0.014142 -0.021099 - 3 H -2.873969 -2.023753 -1.616834 -0.004257 -0.003448 -0.002369 - 4 H -3.980237 -0.096262 0.894625 0.008026 0.000729 -0.001527 - 5 H -2.265214 -2.934477 1.532235 0.000087 -0.002429 -0.001858 - 6 C 2.324063 -1.208097 -0.070274 0.008352 -0.009711 0.019343 - 7 H 2.412939 -2.904416 1.206796 0.005218 -0.002571 0.033497 - 8 H 4.067610 -0.123871 0.223389 0.005447 -0.001584 0.003629 - 9 H 1.540504 -0.837861 -2.142849 -0.052264 0.058290 -0.010869 - 10 C 0.090453 2.773317 -0.098270 0.004254 -0.005122 -0.020048 - 11 H -1.547169 3.927980 0.165016 0.007976 -0.010478 0.008368 - 12 H 1.940084 3.642672 -0.336282 0.004663 -0.004946 -0.001792 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 4 energy= -156.307818 - string: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 525.9 - Time prior to 1st pass: 525.9 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.947D+05 #integrals = 8.820D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2199165589 -2.76D+02 1.16D-03 1.28D-03 526.9 - d= 0,ls=0.0,diis 2 -156.2202332047 -3.17D-04 4.66D-04 6.15D-05 527.2 - d= 0,ls=0.0,diis 3 -156.2202064202 2.68D-05 3.09D-04 2.58D-04 527.5 - d= 0,ls=0.0,diis 4 -156.2202452038 -3.88D-05 5.32D-05 6.25D-06 527.8 - d= 0,ls=0.0,diis 5 -156.2202461498 -9.46D-07 1.54D-05 3.43D-07 528.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2202461983 -4.85D-08 4.54D-06 4.54D-08 528.4 - d= 0,ls=0.0,diis 7 -156.2202462055 -7.13D-09 2.39D-06 1.81D-09 528.7 - - - Total DFT energy = -156.220246205454 - One electron energy = -446.104945016905 - Coulomb energy = 194.222024542138 - Exchange-Corr. energy = -24.522376925659 - Nuclear repulsion energy = 120.185051194972 - - Numeric. integr. density = 31.999998458911 - - Total iterative time = 2.8s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008887D+01 - MO Center= 4.4D-02, 1.5D+00, -1.3D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985559 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.385207D-01 - MO Center= 1.0D-01, 5.5D-02, -5.6D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.450785 2 C s 6 0.181708 1 C s - 30 0.177940 6 C s 10 -0.174466 2 C s - 11 0.165084 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.019949D-01 - MO Center= -7.8D-01, -4.5D-01, 9.5D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.568106 1 C s 30 -0.202631 6 C s - 1 -0.187247 1 C s 2 0.177816 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.652987D-01 - MO Center= 4.4D-01, 4.2D-01, 5.4D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.405030 10 C s 30 0.401532 6 C s - 13 -0.200389 2 C py 41 -0.161337 10 C s - 40 0.157183 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.319902D-01 - MO Center= 4.6D-01, 1.1D-01, 8.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.463257 2 C s 30 -0.329020 6 C s - 45 -0.293838 10 C s 6 -0.165996 1 C s - 27 -0.155347 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.749357D-01 - MO Center= -1.1D-01, -1.1D-01, -1.3D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.175189 2 C px 42 0.170796 10 C px - 15 -0.158539 2 C s 3 -0.154342 1 C px - 16 0.152269 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.481479D-01 - MO Center= -5.9D-02, 1.6D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.206299 2 C py 43 -0.203507 10 C py - 45 -0.193834 10 C s 27 0.190936 6 C px - 4 0.183919 1 C py 17 0.172568 2 C py - 3 -0.152612 1 C px - - Vector 11 Occ=2.000000D+00 E=-4.311748D-01 - MO Center= -6.4D-01, -2.5D-01, 3.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.286246 1 C pz 9 0.223506 1 C pz - 19 -0.157563 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.828511D-01 - MO Center= -4.9D-01, 5.5D-02, 4.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.237080 10 C py 13 0.222763 2 C py - 4 -0.190389 1 C py 21 -0.169130 4 H s - 22 -0.167525 4 H s 8 -0.153204 1 C py - - Vector 13 Occ=2.000000D+00 E=-3.750698D-01 - MO Center= 5.9D-02, 1.3D-01, 1.6D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.238576 10 C px 4 0.192545 1 C py - 46 0.171707 10 C px 28 -0.167077 6 C py - 8 0.155018 1 C py 51 0.151912 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.580155D-01 - MO Center= 2.1D-01, -6.7D-02, 9.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.216281 1 C px 7 0.168573 1 C px - 37 0.166820 8 H s 12 -0.160242 2 C px - 28 0.160614 6 C py 13 -0.155195 2 C py - 36 0.151179 8 H s 52 0.150832 12 H s - - Vector 15 Occ=2.000000D+00 E=-3.397361D-01 - MO Center= 8.7D-02, -8.0D-02, -7.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.227431 2 C px 39 -0.197727 9 H s - 14 0.181819 2 C pz 27 -0.178250 6 C px - 16 0.169361 2 C px 28 0.165280 6 C py - 18 0.159292 2 C pz 5 -0.156500 1 C pz - 20 0.151666 3 H s - - Vector 16 Occ=2.000000D+00 E=-1.703961D-01 - MO Center= 5.5D-01, 4.2D-01, -1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.434061 10 C pz 33 -0.389933 6 C pz - 44 0.338929 10 C pz 29 -0.281481 6 C pz - 18 0.181814 2 C pz 39 0.176749 9 H s - 30 0.157094 6 C s - - Vector 17 Occ=0.000000D+00 E=-3.736278D-03 - MO Center= 6.8D-01, -4.6D-02, -4.9D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.778888 9 H s 30 -0.605007 6 C s - 33 0.487169 6 C pz 48 0.365727 10 C pz - 45 -0.294027 10 C s 29 0.285540 6 C pz - 35 0.249633 7 H s 44 0.231623 10 C pz - 38 0.228138 9 H s 6 -0.151925 1 C s - - Vector 18 Occ=0.000000D+00 E= 3.465868D-02 - MO Center= -8.7D-03, 1.7D-01, -4.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.864652 9 H s 18 0.781864 2 C pz - 20 0.522789 3 H s 48 -0.395440 10 C pz - 14 0.390602 2 C pz 15 -0.356484 2 C s - 6 -0.234255 1 C s 9 0.191630 1 C pz - 44 -0.180671 10 C pz - - Vector 19 Occ=0.000000D+00 E= 1.281115D-01 - MO Center= -3.2D-01, -1.5D-01, 2.9D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.406774 1 C s 24 -0.860464 5 H s - 22 -0.848624 4 H s 37 -0.671633 8 H s - 52 -0.654822 12 H s 45 0.600561 10 C s - 30 0.585227 6 C s 47 0.482412 10 C py - 35 -0.476770 7 H s 31 0.471828 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.606780D-01 - MO Center= -2.3D-01, -8.1D-01, 4.7D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.016708 5 H s 35 0.972185 7 H s - 22 -0.920887 4 H s 8 0.901916 1 C py - 32 0.737350 6 C py 37 -0.698055 8 H s - 33 -0.380478 6 C pz 6 0.286715 1 C s - 4 0.247580 1 C py 9 -0.247424 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.654030D-01 - MO Center= -2.5D-01, 4.2D-01, 2.0D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.945360 11 H s 52 -0.832089 12 H s - 7 0.814286 1 C px 46 0.751241 10 C px - 22 0.723324 4 H s 35 0.572933 7 H s - 24 -0.538845 5 H s 37 -0.455419 8 H s - 6 0.439197 1 C s 15 -0.426693 2 C s - - Vector 22 Occ=0.000000D+00 E= 1.774418D-01 - MO Center= -3.1D-01, -3.6D-01, -1.5D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.752927 1 C s 20 -1.164871 3 H s - 30 -0.832196 6 C s 37 0.684438 8 H s - 52 0.664183 12 H s 24 -0.659232 5 H s - 45 -0.661556 10 C s 35 0.588385 7 H s - 22 -0.515265 4 H s 15 -0.439242 2 C s - - Vector 23 Occ=0.000000D+00 E= 2.010690D-01 - MO Center= 5.7D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.703670 6 C s 37 -0.975212 8 H s - 45 -0.962863 10 C s 35 -0.927085 7 H s - 20 -0.741897 3 H s 15 -0.688041 2 C s - 50 0.680220 11 H s 9 -0.640450 1 C pz - 52 0.616662 12 H s 24 0.398782 5 H s - - Vector 24 Occ=0.000000D+00 E= 2.067366D-01 - MO Center= -8.2D-01, 2.9D-01, -1.1D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.473152 10 C s 20 -1.130537 3 H s - 9 -1.034272 1 C pz 50 -0.874811 11 H s - 22 0.787898 4 H s 52 -0.752178 12 H s - 24 0.621641 5 H s 15 -0.455424 2 C s - 18 0.413167 2 C pz 39 0.358843 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.435005D-01 - MO Center= -3.5D-01, -1.4D-01, 1.7D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.727896 2 C s 6 -1.091413 1 C s - 7 -1.007079 1 C px 31 0.861488 6 C px - 45 -0.837956 10 C s 30 -0.811908 6 C s - 50 0.692165 11 H s 17 -0.509925 2 C py - 8 -0.471935 1 C py 46 0.471162 10 C px - - Vector 26 Occ=0.000000D+00 E= 2.458397D-01 - MO Center= 2.8D-01, 2.1D-01, 2.7D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.002509 8 H s 35 -0.959519 7 H s - 50 0.920323 11 H s 32 -0.887389 6 C py - 52 -0.856632 12 H s 8 0.798285 1 C py - 22 -0.781513 4 H s 46 0.764761 10 C px - 24 0.725944 5 H s 15 -0.409632 2 C s - - Vector 27 Occ=0.000000D+00 E= 3.492285D-01 - MO Center= 3.5D-01, 1.6D-01, 6.3D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.332067 2 C px 30 -1.387011 6 C s - 46 -1.321983 10 C px 32 -1.205911 6 C py - 15 1.192754 2 C s 31 1.049605 6 C px - 52 1.006435 12 H s 50 -0.980633 11 H s - 6 0.946325 1 C s 7 0.856935 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.032958D-01 - MO Center= 1.5D-01, 9.4D-01, -5.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.830098 2 C py 45 -2.402891 10 C s - 47 2.375623 10 C py 15 1.513818 2 C s - 31 -1.206459 6 C px 37 0.763718 8 H s - 30 0.716742 6 C s 7 0.703002 1 C px - 52 -0.512932 12 H s 22 0.497251 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.469089D-01 - MO Center= -2.2D-01, -3.9D-01, 5.3D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.565108 1 C py 31 0.500721 6 C px - 7 -0.462162 1 C px 27 -0.428170 6 C px - 43 0.402895 10 C py 47 -0.397872 10 C py - 3 0.395127 1 C px 21 -0.378395 4 H s - 4 -0.346817 1 C py 23 0.299771 5 H s - - - center of mass - -------------- - x = -0.00653662 y = 0.08991840 z = 0.07131702 - - moments of inertia (a.u.) - ------------------ - 196.384976908655 -11.097006257074 5.874791442406 - -11.097006257074 213.569024728293 20.181482357472 - 5.874791442406 20.181482357472 380.655870631213 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.256221 0.261039 0.261039 -0.778298 - 1 0 1 0 -0.239835 -1.209877 -1.209877 2.179918 - 1 0 0 1 -0.016568 -1.017494 -1.017494 2.018420 - - 2 2 0 0 -19.439655 -74.143123 -74.143123 128.846590 - 2 1 1 0 0.837406 -3.839464 -3.839464 8.516334 - 2 1 0 1 0.155937 1.950356 1.950356 -3.744775 - 2 0 2 0 -20.705931 -68.325818 -68.325818 115.945705 - 2 0 1 1 -0.554530 6.032269 6.032269 -12.619068 - 2 0 0 2 -20.798134 -17.263478 -17.263478 13.728821 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.429125 -1.288234 0.280624 0.001551 -0.002970 -0.001832 - 2 C 0.029180 0.222287 0.154397 0.010396 -0.019165 -0.007925 - 3 H -2.971481 -1.952306 -1.608566 -0.000574 -0.000298 -0.001481 - 4 H -3.936031 -0.079777 0.993505 0.003022 -0.000245 -0.001144 - 5 H -2.252468 -2.956558 1.494226 -0.001490 -0.002381 -0.001169 - 6 C 2.386101 -1.237477 0.142799 0.001988 -0.002659 0.023523 - 7 H 2.423872 -2.967530 1.300775 0.003230 0.001241 0.022568 - 8 H 4.096207 -0.107823 0.256279 0.000589 0.000058 -0.000006 - 9 H 1.043069 -0.192260 -2.210212 -0.035053 0.045579 -0.021431 - 10 C 0.084048 2.781177 -0.247904 0.004208 -0.005958 -0.021218 - 11 H -1.535948 3.908126 0.184601 0.009201 -0.007546 0.010543 - 12 H 1.933258 3.661533 -0.371683 0.002932 -0.005657 -0.000427 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 5 energy= -156.220246 - string: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 529.4 - Time prior to 1st pass: 529.4 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.946D+05 #integrals = 8.834D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2190765627 -2.76D+02 1.09D-03 1.23D-03 530.7 - d= 0,ls=0.0,diis 2 -156.2193646067 -2.88D-04 4.57D-04 5.78D-05 531.0 - d= 0,ls=0.0,diis 3 -156.2193358449 2.88D-05 3.09D-04 2.62D-04 531.3 - d= 0,ls=0.0,diis 4 -156.2193755421 -3.97D-05 4.85D-05 5.10D-06 531.6 - d= 0,ls=0.0,diis 5 -156.2193763199 -7.78D-07 1.31D-05 2.65D-07 531.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2193763565 -3.66D-08 3.93D-06 3.45D-08 532.2 - d= 0,ls=0.0,diis 7 -156.2193763619 -5.42D-09 1.97D-06 1.30D-09 532.5 - - - Total DFT energy = -156.219376361909 - One electron energy = -446.072961847564 - Coulomb energy = 194.205402626426 - Exchange-Corr. energy = -24.522281575101 - Nuclear repulsion energy = 120.170464434330 - - Numeric. integr. density = 31.999995009191 - - Total iterative time = 3.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008914D+01 - MO Center= 1.3D+00, -6.5D-01, 2.2D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985560 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.386723D-01 - MO Center= 8.2D-02, 9.3D-02, -6.4D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.452008 2 C s 6 0.181797 1 C s - 45 0.176566 10 C s 10 -0.174592 2 C s - 11 0.165114 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.020611D-01 - MO Center= -8.2D-01, -3.8D-01, 8.4D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.568070 1 C s 45 -0.201064 10 C s - 1 -0.187294 1 C s 2 0.177884 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.651843D-01 - MO Center= 5.5D-01, 2.3D-01, 8.4D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.404719 6 C s 45 -0.401358 10 C s - 13 -0.175566 2 C py 26 0.161139 6 C s - 25 -0.157011 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.322432D-01 - MO Center= 2.9D-01, 4.0D-01, 3.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.462923 2 C s 45 -0.329752 10 C s - 30 -0.294640 6 C s 43 -0.179946 10 C py - 6 -0.165456 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.750261D-01 - MO Center= -1.8D-01, -9.7D-04, -3.1D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.186970 1 C px 15 0.159568 2 C s - - Vector 10 Occ=2.000000D+00 E=-4.481529D-01 - MO Center= 5.8D-02, -5.1D-02, 1.6D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.218366 1 C py 27 0.202645 6 C px - 30 0.193496 6 C s 42 -0.162087 10 C px - 8 0.153878 1 C py - - Vector 11 Occ=2.000000D+00 E=-4.312829D-01 - MO Center= -5.8D-01, -3.6D-01, 5.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.264527 1 C pz 9 0.207367 1 C pz - 28 0.175358 6 C py 19 -0.157684 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.826587D-01 - MO Center= -2.3D-01, -3.8D-01, 1.2D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.188264 1 C pz 28 -0.182691 6 C py - 23 0.169481 5 H s 24 0.167984 5 H s - 27 0.166748 6 C px 43 -0.159886 10 C py - 12 -0.157021 2 C px 9 0.154805 1 C pz - - Vector 13 Occ=2.000000D+00 E=-3.751470D-01 - MO Center= 9.8D-02, 8.4D-02, 1.6D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.224617 10 C px 4 0.200944 1 C py - 28 -0.192910 6 C py 46 0.165339 10 C px - 8 0.161585 1 C py 36 -0.151198 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.582080D-01 - MO Center= 1.1D-02, 2.7D-01, 3.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.228498 2 C px 3 0.225149 1 C px - 42 0.202488 10 C px 7 0.178067 1 C px - 27 0.173722 6 C px 52 0.164459 12 H s - 46 0.160725 10 C px 16 -0.152037 2 C px - 37 0.151301 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.401755D-01 - MO Center= -4.1D-02, 1.3D-01, -1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.249104 2 C py 43 -0.205735 10 C py - 39 -0.197181 9 H s 17 0.188278 2 C py - 44 0.155985 10 C pz 29 0.154211 6 C pz - 20 0.152541 3 H s - - Vector 16 Occ=2.000000D+00 E=-1.695647D-01 - MO Center= 6.4D-01, 2.7D-01, -1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.410723 6 C pz 48 -0.409945 10 C pz - 29 0.313896 6 C pz 44 -0.309565 10 C pz - 18 0.196965 2 C pz 39 0.173816 9 H s - 32 0.160416 6 C py 45 0.155915 10 C s - - Vector 17 Occ=0.000000D+00 E=-4.939946D-03 - MO Center= 3.6D-01, 5.2D-01, -5.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.771870 9 H s 45 -0.597925 10 C s - 48 0.486916 10 C pz 33 0.361685 6 C pz - 30 -0.295324 6 C s 44 0.283714 10 C pz - 50 0.245093 11 H s 29 0.237238 6 C pz - 38 0.228229 9 H s 6 -0.150706 1 C s - - Vector 18 Occ=0.000000D+00 E= 3.500121D-02 - MO Center= 1.7D-01, -1.5D-01, -4.0D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.873613 9 H s 18 0.789009 2 C pz - 20 0.524331 3 H s 14 0.388763 2 C pz - 33 -0.372657 6 C pz 15 -0.365128 2 C s - 6 -0.235413 1 C s 9 0.198525 1 C pz - 29 -0.158576 6 C pz - - Vector 19 Occ=0.000000D+00 E= 1.280477D-01 - MO Center= -3.6D-01, -9.6D-02, 2.8D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.406318 1 C s 22 -0.857391 4 H s - 24 -0.853498 5 H s 52 -0.669816 12 H s - 37 -0.653572 8 H s 30 0.600911 6 C s - 45 0.586153 10 C s 47 0.511573 10 C py - 50 -0.478360 11 H s 35 -0.464619 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.608747D-01 - MO Center= -9.1D-01, 3.3D-01, 2.9D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.034511 4 H s 50 0.956696 11 H s - 24 -0.927292 5 H s 46 0.743616 10 C px - 7 0.692939 1 C px 52 -0.694427 12 H s - 8 -0.675389 1 C py 47 -0.317551 10 C py - 6 0.266098 1 C s 15 -0.240357 2 C s - - Vector 21 Occ=0.000000D+00 E= 1.653541D-01 - MO Center= 1.8D-01, -3.0D-01, 3.2D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.949963 7 H s 37 -0.826450 8 H s - 8 0.768820 1 C py 24 0.700527 5 H s - 32 0.663822 6 C py 50 0.589919 11 H s - 22 -0.531884 4 H s 6 0.470014 1 C s - 52 -0.463031 12 H s 15 -0.439572 2 C s - - Vector 22 Occ=0.000000D+00 E= 1.774119D-01 - MO Center= -4.6D-01, -9.0D-02, -1.9D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.752915 1 C s 20 -1.166414 3 H s - 45 -0.824499 10 C s 52 0.680906 12 H s - 37 0.675751 8 H s 30 -0.665458 6 C s - 22 -0.643966 4 H s 50 0.587324 11 H s - 24 -0.530776 5 H s 15 -0.443371 2 C s - - Vector 23 Occ=0.000000D+00 E= 2.013486D-01 - MO Center= 1.3D-01, 6.5D-01, 7.9D-03, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.711349 10 C s 30 -0.978924 6 C s - 52 -0.979944 12 H s 50 -0.933440 11 H s - 20 -0.726572 3 H s 35 0.687126 7 H s - 15 -0.674620 2 C s 9 -0.643534 1 C pz - 37 0.627062 8 H s 17 -0.405260 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.065865D-01 - MO Center= -2.1D-01, -8.1D-01, 7.0D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.463451 6 C s 20 -1.140277 3 H s - 9 -1.057487 1 C pz 35 -0.865656 7 H s - 24 0.792175 5 H s 37 -0.743596 8 H s - 22 0.624212 4 H s 15 -0.469456 2 C s - 39 0.367154 9 H s 18 0.356001 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.432797D-01 - MO Center= -3.4D-01, -1.4D-01, 1.8D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.718291 2 C s 6 -1.081447 1 C s - 7 -0.868618 1 C px 30 -0.835860 6 C s - 45 -0.820818 10 C s 47 0.787347 10 C py - 35 0.708520 7 H s 8 -0.699455 1 C py - 16 -0.594181 2 C px 31 0.576422 6 C px - - Vector 26 Occ=0.000000D+00 E= 2.460810D-01 - MO Center= 2.5D-01, 2.7D-01, 2.6D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 1.010864 12 H s 46 -0.972304 10 C px - 50 -0.968702 11 H s 35 0.908510 7 H s - 37 -0.853836 8 H s 24 -0.778483 5 H s - 32 0.733742 6 C py 22 0.719836 4 H s - 7 0.639389 1 C px 8 -0.512243 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.492973D-01 - MO Center= 2.8D-01, 2.8D-01, 4.4D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.740276 2 C py 16 1.563124 2 C px - 47 1.504810 10 C py 32 -1.420964 6 C py - 45 -1.385776 10 C s 15 1.200809 2 C s - 7 1.139996 1 C px 37 1.002294 8 H s - 35 -0.979247 7 H s 6 0.942517 1 C s - - Vector 28 Occ=0.000000D+00 E= 4.030504D-01 - MO Center= 8.5D-01, -2.8D-01, 1.5D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.385212 6 C s 16 2.226802 2 C px - 31 2.216938 6 C px 17 -1.783355 2 C py - 15 1.489995 2 C s 32 -0.934634 6 C py - 47 -0.916192 10 C py 8 0.838464 1 C py - 46 -0.799917 10 C px 52 0.765819 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.468701D-01 - MO Center= -4.7D-01, 5.7D-02, -2.1D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.635904 1 C py 46 -0.486195 10 C px - 4 -0.483669 1 C py 31 0.411476 6 C px - 27 -0.390148 6 C px 23 0.380127 5 H s - 42 0.381658 10 C px 9 -0.303312 1 C pz - 21 -0.297378 4 H s 47 -0.292263 10 C py - - - center of mass - -------------- - x = 0.01322904 y = 0.05528929 z = 0.07685646 - - moments of inertia (a.u.) - ------------------ - 197.090763562590 -12.833050605791 -2.719037280081 - -12.833050605791 218.041563011016 34.910476857587 - -2.719037280081 34.910476857587 375.832916367023 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.333755 0.043684 0.043684 -0.421123 - 1 0 1 0 -0.110879 -0.829090 -0.829090 1.547302 - 1 0 0 1 -0.040544 -1.080280 -1.080280 2.120017 - - 2 2 0 0 -19.501658 -73.912983 -73.912983 128.324309 - 2 1 1 0 0.777846 -4.437403 -4.437403 9.652652 - 2 1 0 1 -0.416264 -0.755401 -0.755401 1.094538 - 2 0 2 0 -20.323817 -66.983367 -66.983367 113.642918 - 2 0 1 1 0.385444 10.684923 10.684923 -20.984401 - 2 0 0 2 -21.115056 -18.839210 -18.839210 16.563363 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.428890 -1.289523 0.281241 -0.001541 0.002146 -0.002524 - 2 C 0.131541 0.044217 0.179905 -0.009725 0.015762 -0.013131 - 3 H -3.010180 -1.886198 -1.618427 -0.000230 -0.000630 -0.001350 - 4 H -3.916492 -0.055235 1.022735 -0.002567 -0.000485 -0.001521 - 5 H -2.279783 -2.968274 1.463940 0.001386 0.002344 -0.001593 - 6 C 2.381976 -1.222872 0.418884 0.000085 0.001025 -0.022005 - 7 H 2.440932 -3.017707 1.345333 -0.003002 0.013780 0.007051 - 8 H 4.094847 -0.105375 0.253996 -0.003248 0.005069 -0.002267 - 9 H 0.641580 0.503965 -2.324706 0.023164 -0.054967 -0.004713 - 10 C 0.111251 2.726912 -0.515148 -0.004522 0.008512 0.021034 - 11 H -1.497951 3.858919 0.158434 -0.000080 0.007191 0.021078 - 12 H 1.930653 3.664808 -0.370588 0.000281 0.000253 -0.000060 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 6 energy= -156.219376 - string: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 533.2 - Time prior to 1st pass: 533.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.946D+05 #integrals = 8.864D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3060698908 -2.77D+02 1.29D-03 2.86D-03 533.9 - d= 0,ls=0.0,diis 2 -156.3066170402 -5.47D-04 5.95D-04 4.16D-04 534.2 - d= 0,ls=0.0,diis 3 -156.3066270163 -9.98D-06 2.94D-04 3.58D-04 534.5 - d= 0,ls=0.0,diis 4 -156.3066721712 -4.52D-05 6.70D-05 1.58D-05 534.8 - d= 0,ls=0.0,diis 5 -156.3066740715 -1.90D-06 2.24D-05 1.45D-06 535.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3066742717 -2.00D-07 4.45D-06 3.03D-08 535.4 - d= 0,ls=0.0,diis 7 -156.3066742763 -4.57D-09 1.79D-06 2.42D-09 535.6 - - - Total DFT energy = -156.306674276304 - One electron energy = -447.271548376840 - Coulomb energy = 194.875390632458 - Exchange-Corr. energy = -24.576112162538 - Nuclear repulsion energy = 120.665595630617 - - Numeric. integr. density = 32.000030592844 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009093D+01 - MO Center= 1.2D+00, -6.2D-01, 3.0D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985436 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.245677D-01 - MO Center= 7.3D-02, 1.2D-01, -1.5D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.375080 2 C s 45 0.247076 10 C s - 6 0.190760 1 C s 10 -0.165684 2 C s - 11 0.164218 2 C s 30 0.160335 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.968250D-01 - MO Center= -8.0D-01, -2.7D-01, 6.0D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.562696 1 C s 45 -0.285421 10 C s - 1 -0.183951 1 C s 2 0.173980 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.729799D-01 - MO Center= 5.7D-01, 1.3D-01, 7.6D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.419191 6 C s 45 -0.402204 10 C s - 26 0.170138 6 C s 25 -0.163858 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.190613D-01 - MO Center= 2.8D-01, 2.2D-01, 7.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.471660 2 C s 30 -0.271607 6 C s - 45 -0.266238 10 C s 43 -0.188282 10 C py - 6 -0.181223 1 C s 27 -0.160133 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.685457D-01 - MO Center= -7.9D-02, 2.9D-01, -8.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.168353 10 C py - - Vector 10 Occ=2.000000D+00 E=-4.455630D-01 - MO Center= 1.5D-01, -8.8D-02, 1.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.213597 1 C py 12 -0.194016 2 C px - 27 0.189330 6 C px 42 -0.189768 10 C px - 30 0.178077 6 C s - - Vector 11 Occ=2.000000D+00 E=-4.316706D-01 - MO Center= -1.0D-01, -2.4D-01, 7.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.227256 6 C py 21 0.154297 4 H s - 32 0.153775 6 C py 44 0.151726 10 C pz - 5 0.150147 1 C pz - - Vector 12 Occ=2.000000D+00 E=-3.928659D-01 - MO Center= -7.9D-01, -3.0D-01, -1.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.309834 1 C pz 9 0.247951 1 C pz - 19 -0.206872 3 H s 20 -0.193852 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.737558D-01 - MO Center= -1.6D-01, -2.9D-01, 2.4D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.207727 6 C px 3 0.199554 1 C px - 4 -0.198893 1 C py 21 -0.181599 4 H s - 22 -0.178089 4 H s 36 0.171066 8 H s - 37 0.167465 8 H s 8 -0.162373 1 C py - 7 0.155047 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.522419D-01 - MO Center= -8.9D-02, 5.9D-01, -3.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.258092 10 C px 12 0.235483 2 C px - 52 -0.213809 12 H s 46 -0.207672 10 C px - 3 -0.199831 1 C px 51 -0.194339 12 H s - 7 -0.157232 1 C px 4 -0.153890 1 C py - - Vector 15 Occ=2.000000D+00 E=-3.226030D-01 - MO Center= 1.2D-01, 2.9D-01, -5.3D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.293664 2 C py 17 0.219292 2 C py - 44 0.217680 10 C pz 43 -0.204760 10 C py - 48 0.182844 10 C pz 39 -0.160161 9 H s - 47 -0.150859 10 C py - - Vector 16 Occ=2.000000D+00 E=-2.196485D-01 - MO Center= 6.0D-01, -1.2D-01, 4.2D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.358873 6 C pz 18 0.325326 2 C pz - 29 0.321355 6 C pz 14 0.281449 2 C pz - 48 -0.206891 10 C pz 44 -0.197556 10 C pz - 39 0.171291 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.300421D-02 - MO Center= 3.9D-01, -2.9D-01, 9.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.655889 2 C pz 33 -0.573381 6 C pz - 20 0.446764 3 H s 14 0.370457 2 C pz - 39 0.362364 9 H s 29 -0.286058 6 C pz - 32 -0.202361 6 C py 6 -0.190626 1 C s - 9 0.173298 1 C pz 30 0.161825 6 C s - - Vector 18 Occ=0.000000D+00 E= 8.775928D-02 - MO Center= -2.2D-01, 8.5D-01, -6.4D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.167394 10 C s 39 1.062976 9 H s - 50 0.682093 11 H s 6 -0.637211 1 C s - 48 0.491736 10 C pz 22 0.471494 4 H s - 20 0.390539 3 H s 15 -0.327191 2 C s - 30 -0.326994 6 C s 7 0.319667 1 C px - - Vector 19 Occ=0.000000D+00 E= 1.391996D-01 - MO Center= 1.9D-01, -4.3D-02, 1.2D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.198447 1 C s 24 -0.986412 5 H s - 52 -0.884282 12 H s 37 -0.724301 8 H s - 30 0.623597 6 C s 39 0.524672 9 H s - 46 0.507469 10 C px 31 0.500935 6 C px - 35 -0.447458 7 H s 22 -0.371126 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.651468D-01 - MO Center= -9.4D-02, 6.6D-01, -2.1D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.989277 11 H s 46 0.802020 10 C px - 52 -0.770399 12 H s 22 0.713403 4 H s - 39 -0.711573 9 H s 35 0.706239 7 H s - 7 0.587459 1 C px 48 -0.567129 10 C pz - 37 -0.424579 8 H s 32 0.411169 6 C py - - Vector 21 Occ=0.000000D+00 E= 1.695998D-01 - MO Center= -4.2D-01, -4.7D-01, 3.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.054851 4 H s 8 0.960197 1 C py - 24 0.935107 5 H s 37 -0.803370 8 H s - 35 0.680228 7 H s 32 0.594950 6 C py - 45 -0.458820 10 C s 47 0.434410 10 C py - 39 0.416562 9 H s 6 0.306974 1 C s - - Vector 22 Occ=0.000000D+00 E= 1.790404D-01 - MO Center= -6.9D-01, -1.1D-01, -1.8D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.722314 1 C s 20 -1.185218 3 H s - 45 -0.786277 10 C s 50 0.746312 11 H s - 22 -0.726395 4 H s 30 -0.659443 6 C s - 37 0.581651 8 H s 52 0.491930 12 H s - 24 -0.447529 5 H s 35 0.434043 7 H s - - Vector 23 Occ=0.000000D+00 E= 2.004933D-01 - MO Center= 8.7D-01, 5.7D-01, 1.6D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.479636 10 C s 30 1.457313 6 C s - 52 1.059973 12 H s 35 -0.955931 7 H s - 37 -0.881329 8 H s 50 0.818676 11 H s - 48 -0.546261 10 C pz 17 0.466216 2 C py - 15 0.407901 2 C s 31 0.294193 6 C px - - Vector 24 Occ=0.000000D+00 E= 2.093320D-01 - MO Center= -1.0D+00, -5.8D-01, -1.6D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.325989 3 H s 9 1.219633 1 C pz - 24 -0.855748 5 H s 30 -0.760713 6 C s - 22 -0.747924 4 H s 39 -0.526246 9 H s - 15 0.509422 2 C s 50 0.465082 11 H s - 35 0.432997 7 H s 18 -0.400722 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.368154D-01 - MO Center= 5.1D-02, -1.5D-01, 3.0D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.042322 7 H s 24 -0.927638 5 H s - 22 0.813221 4 H s 46 -0.769865 10 C px - 50 -0.768546 11 H s 52 0.753402 12 H s - 8 -0.747594 1 C py 45 -0.655043 10 C s - 37 -0.620538 8 H s 32 0.611827 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.562708D-01 - MO Center= -4.7D-01, 7.0D-04, 4.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.816490 2 C s 6 -1.229078 1 C s - 7 -1.096723 1 C px 47 0.951675 10 C py - 45 -0.873327 10 C s 16 -0.728059 2 C px - 30 -0.682772 6 C s 8 -0.511113 1 C py - 52 -0.436262 12 H s 46 0.433357 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.401009D-01 - MO Center= 3.4D-01, 1.1D-01, 2.2D-02, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.824720 2 C py 32 -1.355922 6 C py - 45 -1.362451 10 C s 47 1.353107 10 C py - 16 1.291939 2 C px 37 1.197418 8 H s - 7 1.162413 1 C px 6 1.036908 1 C s - 35 -1.041461 7 H s 15 0.542698 2 C s - - Vector 28 Occ=0.000000D+00 E= 4.106124D-01 - MO Center= 1.0D+00, -4.7D-01, 2.4D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.928385 6 C s 16 -2.658726 2 C px - 31 -2.419592 6 C px 15 -2.267936 2 C s - 17 1.405842 2 C py 32 1.225569 6 C py - 8 -0.868407 1 C py 46 0.753052 10 C px - 52 -0.595847 12 H s 6 -0.515862 1 C s - - Vector 29 Occ=0.000000D+00 E= 6.491269D-01 - MO Center= -5.6D-01, 2.6D-01, -9.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.609237 1 C py 47 -0.531609 10 C py - 4 -0.489430 1 C py 46 -0.450893 10 C px - 42 0.413872 10 C px 23 0.356850 5 H s - 27 -0.326833 6 C px 51 0.320763 12 H s - 15 -0.312945 2 C s 9 -0.309400 1 C pz - - - center of mass - -------------- - x = 0.00969524 y = 0.04266917 z = 0.09562237 - - moments of inertia (a.u.) - ------------------ - 194.755337419537 -15.071321112247 -7.269377564163 - -15.071321112247 222.116576239012 44.259149464595 - -7.269377564163 44.259149464595 365.477589499545 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.216587 0.224441 0.224441 -0.665468 - 1 0 1 0 0.009378 -0.767388 -0.767388 1.544154 - 1 0 0 1 -0.054149 -1.264630 -1.264630 2.475112 - - 2 2 0 0 -19.244628 -73.161347 -73.161347 127.078066 - 2 1 1 0 0.459207 -5.202680 -5.202680 10.864567 - 2 1 0 1 -0.298041 -2.067092 -2.067092 3.836143 - 2 0 2 0 -19.535570 -64.650181 -64.650181 109.764793 - 2 0 1 1 0.294592 13.534867 13.534867 -26.775143 - 2 0 0 2 -21.144423 -20.595458 -20.595458 20.046493 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.426578 -1.284995 0.283975 -0.001804 0.003173 -0.006527 - 2 C 0.139126 -0.006653 0.344617 -0.004160 0.010200 -0.025802 - 3 H -3.020197 -1.772764 -1.657175 -0.004781 -0.002546 -0.002509 - 4 H -3.910376 -0.068019 1.066400 -0.001733 0.000744 -0.002370 - 5 H -2.301914 -3.021416 1.371031 0.004879 0.006025 -0.002412 - 6 C 2.357164 -1.175577 0.558410 0.000885 0.001129 -0.021175 - 7 H 2.454766 -3.040834 1.331739 -0.005843 0.013579 0.004511 - 8 H 4.077715 -0.081368 0.281898 -0.001502 0.005831 -0.003624 - 9 H 0.342139 1.246997 -2.491405 0.024041 -0.075380 0.010794 - 10 C 0.134253 2.607642 -0.705508 -0.006748 0.017107 0.016050 - 11 H -1.438243 3.797699 0.086175 -0.004339 0.013852 0.030715 - 12 H 1.906851 3.641359 -0.402517 0.001105 0.006286 0.002348 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 7 energy= -156.306674 - string: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 536.3 - Time prior to 1st pass: 536.3 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.839D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - Grid integrated density: 31.999962020468 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3551556943 -2.77D+02 8.37D-04 1.15D-03 537.0 - Grid integrated density: 31.999962021740 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3553662816 -2.11D-04 2.49D-04 5.27D-05 537.3 - Grid integrated density: 31.999962030896 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3553654032 8.78D-07 1.22D-04 6.79D-05 537.6 - Grid integrated density: 31.999962024636 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3553739309 -8.53D-06 2.53D-05 2.22D-06 537.9 - Grid integrated density: 31.999962022429 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3553741907 -2.60D-07 7.52D-06 2.04D-07 538.2 - Grid integrated density: 31.999962022652 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3553742189 -2.82D-08 1.44D-06 2.21D-09 538.5 - Grid integrated density: 31.999962022769 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3553742193 -3.71D-10 5.08D-07 1.97D-10 538.8 - - - Total DFT energy = -156.355374219275 - One electron energy = -446.730895316852 - Coulomb energy = 194.643281973948 - Exchange-Corr. energy = -24.606128544758 - Nuclear repulsion energy = 120.338367668387 - - Numeric. integr. density = 31.999962022769 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009605D+01 - MO Center= 1.2D+00, -6.0D-01, 3.5D-01, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985268 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.119564D-01 - MO Center= 4.9D-02, 9.1D-02, 2.5D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.340639 2 C s 45 0.254398 10 C s - 6 0.215237 1 C s 30 0.184887 6 C s - 11 0.168632 2 C s 10 -0.162910 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.925607D-01 - MO Center= -7.5D-01, -1.1D-01, 6.2D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.540065 1 C s 45 -0.352741 10 C s - 1 -0.176430 1 C s 2 0.166805 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.770147D-01 - MO Center= 5.0D-01, 1.3D-01, 5.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.413815 6 C s 45 -0.392112 10 C s - 26 0.170957 6 C s 25 -0.163424 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.161305D-01 - MO Center= 3.3D-01, -5.5D-02, 1.3D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476779 2 C s 30 -0.276638 6 C s - 45 -0.214780 10 C s 6 -0.186933 1 C s - 27 -0.183915 6 C px 43 -0.160808 10 C py - 3 0.150872 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.550814D-01 - MO Center= 1.0D-01, 1.9D-01, 2.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.185670 6 C py 43 -0.177137 10 C py - 49 -0.155951 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.447176D-01 - MO Center= 2.1D-01, -2.8D-02, 1.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.199216 2 C px 4 0.185749 1 C py - 42 -0.185229 10 C px 27 0.176156 6 C px - 28 -0.151458 6 C py 30 0.150980 6 C s - - Vector 11 Occ=2.000000D+00 E=-4.390647D-01 - MO Center= -2.3D-01, 1.9D-01, -1.0D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.230440 10 C pz 38 -0.164842 9 H s - 48 0.159038 10 C pz 4 0.153447 1 C py - - Vector 12 Occ=2.000000D+00 E=-3.906126D-01 - MO Center= -1.0D+00, -7.7D-02, -2.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.320487 1 C pz 9 0.255453 1 C pz - 19 -0.213769 3 H s 20 -0.200356 3 H s - 44 -0.171497 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.723115D-01 - MO Center= -3.4D-01, -4.2D-01, 2.6D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.215707 1 C py 27 0.211504 6 C px - 3 0.201185 1 C px 23 0.177755 5 H s - 8 -0.175792 1 C py 21 -0.165914 4 H s - 22 -0.163956 4 H s 24 0.163132 5 H s - 7 0.155059 1 C px 36 0.155630 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.547376D-01 - MO Center= -2.1D-03, 7.6D-01, -1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.280989 10 C px 12 -0.239898 2 C px - 46 0.231767 10 C px 52 0.207508 12 H s - 51 0.198734 12 H s 3 0.185971 1 C px - 27 0.154840 6 C px 50 -0.150204 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.288421D-01 - MO Center= 2.1D-01, 7.7D-02, 5.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.291833 2 C py 43 -0.236406 10 C py - 17 0.205074 2 C py 44 0.179477 10 C pz - 47 -0.179779 10 C py 28 -0.173866 6 C py - 35 0.172927 7 H s 4 -0.156638 1 C py - 34 0.152547 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.369387D-01 - MO Center= 5.6D-01, -2.4D-01, 1.7D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.359857 6 C pz 29 0.331871 6 C pz - 18 0.319035 2 C pz 14 0.300955 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.618177D-02 - MO Center= 4.2D-01, -2.6D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.601590 2 C pz 33 -0.599759 6 C pz - 20 0.409072 3 H s 14 0.360372 2 C pz - 39 0.328774 9 H s 29 -0.309293 6 C pz - 32 -0.207349 6 C py 17 0.172623 2 C py - 6 -0.160766 1 C s 9 0.158786 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.141928D-01 - MO Center= -3.8D-01, 4.1D-01, -2.0D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.226161 10 C s 6 1.165716 1 C s - 39 -0.741548 9 H s 22 -0.700908 4 H s - 50 -0.689460 11 H s 20 -0.586939 3 H s - 30 0.570617 6 C s 52 -0.550905 12 H s - 24 -0.535173 5 H s 37 -0.505533 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.520157D-01 - MO Center= 1.1D-01, 4.3D-01, -4.5D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.905139 12 H s 24 0.847688 5 H s - 46 -0.788967 10 C px 39 -0.671841 9 H s - 50 -0.647230 11 H s 37 0.641649 8 H s - 30 -0.506453 6 C s 8 0.476008 1 C py - 31 -0.460469 6 C px 22 -0.389460 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.695004D-01 - MO Center= 4.2D-01, -5.1D-01, 3.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.061369 7 H s 37 -0.858428 8 H s - 24 0.827101 5 H s 32 0.761273 6 C py - 8 0.694140 1 C py 52 -0.478873 12 H s - 50 0.423314 11 H s 46 0.367213 10 C px - 22 -0.331966 4 H s 33 -0.315009 6 C pz - - Vector 21 Occ=0.000000D+00 E= 1.809301D-01 - MO Center= -9.0D-01, 4.2D-01, -2.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.582538 1 C s 45 -1.404257 10 C s - 22 -1.233483 4 H s 39 1.048003 9 H s - 52 0.705659 12 H s 20 -0.605877 3 H s - 48 0.461704 10 C pz 7 -0.425467 1 C px - 24 -0.301136 5 H s 8 0.269101 1 C py - - Vector 22 Occ=0.000000D+00 E= 1.830366D-01 - MO Center= -3.2D-01, -6.8D-02, -2.1D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.044385 1 C s 20 -1.018812 3 H s - 50 0.924872 11 H s 30 -0.911495 6 C s - 37 0.718316 8 H s 24 -0.652395 5 H s - 39 -0.562168 9 H s 48 -0.557693 10 C pz - 9 -0.530577 1 C pz 35 0.516828 7 H s - - Vector 23 Occ=0.000000D+00 E= 2.016202D-01 - MO Center= 4.8D-01, 6.9D-02, 2.2D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.532112 6 C s 45 -1.068351 10 C s - 35 -0.956254 7 H s 37 -0.839405 8 H s - 52 0.811224 12 H s 50 0.655087 11 H s - 9 -0.565683 1 C pz 22 0.553430 4 H s - 20 -0.526960 3 H s 48 -0.521719 10 C pz - - Vector 24 Occ=0.000000D+00 E= 2.098219D-01 - MO Center= -9.7D-01, 2.7D-01, -3.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.170106 3 H s 9 1.019117 1 C pz - 50 0.912872 11 H s 39 -0.887315 9 H s - 48 -0.770706 10 C pz 22 -0.751867 4 H s - 45 -0.522938 10 C s 24 -0.517114 5 H s - 52 0.425422 12 H s 15 0.419945 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.346936D-01 - MO Center= 5.1D-02, -1.1D-01, 2.9D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.042880 5 H s 35 -0.920718 7 H s - 52 -0.895912 12 H s 46 0.809299 10 C px - 8 0.758348 1 C py 22 -0.727642 4 H s - 50 0.703505 11 H s 45 0.683335 10 C s - 37 0.620341 8 H s 32 -0.539923 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.594516D-01 - MO Center= -3.9D-01, 7.8D-02, -4.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.851784 2 C s 6 -1.140144 1 C s - 7 -1.049540 1 C px 45 -1.043457 10 C s - 47 1.039155 10 C py 30 -0.726669 6 C s - 16 -0.663163 2 C px 8 -0.510494 1 C py - 52 -0.404580 12 H s 46 0.393345 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.426032D-01 - MO Center= 2.8D-01, 7.3D-02, 4.2D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.861562 2 C py 32 -1.351380 6 C py - 16 1.304994 2 C px 45 -1.271706 10 C s - 47 1.262020 10 C py 7 1.221475 1 C px - 37 1.193081 8 H s 6 1.088502 1 C s - 35 -1.071270 7 H s 31 -0.550935 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.229846D-01 - MO Center= 1.0D+00, -4.7D-01, 2.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.961071 6 C s 16 2.705407 2 C px - 31 2.498234 6 C px 15 2.322859 2 C s - 17 -1.399035 2 C py 32 -1.253040 6 C py - 8 0.900542 1 C py 46 -0.770405 10 C px - 52 0.615108 12 H s 24 0.539642 5 H s - - Vector 29 Occ=0.000000D+00 E= 6.512929D-01 - MO Center= -5.4D-01, 2.8D-01, -8.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.614712 1 C py 46 -0.518456 10 C px - 4 -0.489556 1 C py 47 -0.462208 10 C py - 42 0.432514 10 C px 23 0.363177 5 H s - 51 0.345686 12 H s 15 -0.324972 2 C s - 27 -0.324283 6 C px 43 0.292650 10 C py - - - center of mass - -------------- - x = -0.00363613 y = 0.06205091 z = 0.09921355 - - moments of inertia (a.u.) - ------------------ - 200.029048163979 -15.456035115201 -11.278572541778 - -15.456035115201 223.911981611499 49.877117452085 - -11.278572541778 49.877117452085 365.219968104740 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.172837 0.521394 0.521394 -1.215625 - 1 0 1 0 0.040012 -1.171785 -1.171785 2.383583 - 1 0 0 1 -0.109388 -1.281820 -1.281820 2.454252 - - 2 2 0 0 -19.119570 -72.520783 -72.520783 125.921997 - 2 1 1 0 0.343959 -5.275970 -5.275970 10.895899 - 2 1 0 1 -0.143338 -3.245081 -3.245081 6.346824 - 2 0 2 0 -19.320255 -65.485577 -65.485577 111.650899 - 2 0 1 1 -0.136901 15.336385 15.336385 -30.809671 - 2 0 0 2 -20.794956 -21.691847 -21.691847 22.588738 - - - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.413784 -1.301593 0.290258 -0.001112 0.001958 -0.004129 - 2 C 0.136514 0.002898 0.325666 -0.001746 0.003324 -0.004499 - 3 H -3.087769 -1.626079 -1.661306 -0.004643 -0.002155 -0.002872 - 4 H -3.857771 -0.147202 1.226637 -0.000526 0.000954 -0.002104 - 5 H -2.266554 -3.127168 1.226275 0.003343 0.004094 -0.001991 - 6 C 2.346842 -1.133027 0.660516 -0.000798 0.002439 -0.011703 - 7 H 2.451475 -3.048151 1.337442 -0.004608 0.007624 0.001898 - 8 H 4.080078 -0.065482 0.375322 -0.001257 0.004480 -0.003684 - 9 H -0.080869 1.902774 -2.714493 0.012738 -0.034732 0.008365 - 10 C 0.101986 2.612555 -0.757595 -0.002242 0.004271 0.003487 - 11 H -1.383880 3.795726 0.106115 0.001715 0.004453 0.016612 - 12 H 1.900324 3.614173 -0.554813 -0.000863 0.003289 0.000620 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 8 energy= -156.355374 - string: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 539.4 - Time prior to 1st pass: 539.4 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.918D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3694287445 -2.76D+02 5.05D-04 5.60D-04 540.1 - d= 0,ls=0.0,diis 2 -156.3695444960 -1.16D-04 9.23D-05 5.96D-06 540.4 - d= 0,ls=0.0,diis 3 -156.3695453134 -8.17D-07 3.86D-05 3.99D-06 540.7 - d= 0,ls=0.0,diis 4 -156.3695458521 -5.39D-07 7.67D-06 7.04D-08 541.0 - d= 0,ls=0.0,diis 5 -156.3695458543 -2.22D-09 3.50D-06 6.40D-08 541.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3695458630 -8.69D-09 5.20D-07 3.90D-10 541.5 - d= 0,ls=0.0,diis 7 -156.3695458630 -5.72D-11 2.28D-07 5.04D-11 541.8 - - - Total DFT energy = -156.369545863013 - One electron energy = -445.659347645210 - Coulomb energy = 194.104091962713 - Exchange-Corr. energy = -24.600919280326 - Nuclear repulsion energy = 119.786629099811 - - Numeric. integr. density = 31.999990801034 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009919D+01 - MO Center= 1.2D+00, -5.9D-01, 3.6D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985157 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.064684D-01 - MO Center= 3.6D-02, 5.5D-02, 2.0D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332634 2 C s 45 0.247237 10 C s - 6 0.229167 1 C s 30 0.195605 6 C s - 11 0.171204 2 C s 10 -0.162483 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.909085D-01 - MO Center= -6.7D-01, 8.0D-02, -7.3D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.508841 1 C s 45 -0.408937 10 C s - 1 -0.166313 1 C s 2 0.157196 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.785286D-01 - MO Center= 4.2D-01, 3.7D-02, 6.3D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.414751 6 C s 45 -0.353080 10 C s - 6 -0.214635 1 C s 26 0.172529 6 C s - 25 -0.164046 6 C s 12 0.159993 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.180082D-01 - MO Center= 3.6D-01, -1.3D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470394 2 C s 30 -0.279898 6 C s - 45 -0.198335 10 C s 6 -0.185935 1 C s - 27 -0.185742 6 C px 43 -0.154437 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.517371D-01 - MO Center= 3.8D-01, -1.7D-01, 1.6D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.245678 6 C py 3 -0.170907 1 C px - 34 -0.158740 7 H s 32 0.155368 6 C py - 13 0.153305 2 C py - - Vector 10 Occ=2.000000D+00 E=-4.439537D-01 - MO Center= 1.1D-01, -7.2D-03, 6.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.206932 1 C py 27 0.198884 6 C px - 12 -0.187524 2 C px 42 -0.177804 10 C px - 23 -0.150234 5 H s - - Vector 11 Occ=2.000000D+00 E=-4.356910D-01 - MO Center= -5.5D-01, 5.1D-01, -2.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.256807 10 C pz 5 0.190720 1 C pz - 48 0.186031 10 C pz 38 -0.168687 9 H s - 39 -0.150055 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.875527D-01 - MO Center= -9.7D-01, 2.0D-01, -2.4D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.297010 1 C pz 9 0.237200 1 C pz - 44 -0.219813 10 C pz 19 -0.191840 3 H s - 20 -0.177432 3 H s 48 -0.176758 10 C pz - 21 0.151852 4 H s - - Vector 13 Occ=2.000000D+00 E=-3.702844D-01 - MO Center= -3.8D-01, -4.4D-01, 2.0D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.227344 1 C py 23 -0.196563 5 H s - 27 -0.189838 6 C px 8 0.184882 1 C py - 24 -0.184161 5 H s 3 -0.181182 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.597356D-01 - MO Center= 8.9D-02, 7.4D-01, -1.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.279904 10 C px 12 -0.237704 2 C px - 46 0.232917 10 C px 51 0.182469 12 H s - 52 0.181409 12 H s 3 0.175107 1 C px - 27 0.166685 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.333746D-01 - MO Center= 2.1D-01, -5.0D-02, 7.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.269833 2 C py 43 -0.244288 10 C py - 47 -0.187938 10 C py 17 0.186352 2 C py - 3 -0.169321 1 C px 28 -0.168963 6 C py - 4 -0.165870 1 C py 35 0.165354 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.408449D-01 - MO Center= 5.3D-01, -2.4D-01, 1.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.359400 6 C pz 29 0.331766 6 C pz - 18 0.304317 2 C pz 14 0.296631 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.731202D-02 - MO Center= 4.4D-01, -2.3D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.605386 6 C pz 18 0.589606 2 C pz - 14 0.357322 2 C pz 20 0.339244 3 H s - 29 -0.319766 6 C pz 39 0.290746 9 H s - 32 -0.213823 6 C py 22 -0.211959 4 H s - 50 -0.200633 11 H s 17 0.194027 2 C py - - Vector 18 Occ=0.000000D+00 E= 1.180924D-01 - MO Center= -3.4D-01, 2.5D-01, -1.1D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.241160 1 C s 45 1.215940 10 C s - 22 -0.665456 4 H s 39 -0.647371 9 H s - 52 -0.648245 12 H s 24 -0.641812 5 H s - 30 0.642941 6 C s 50 -0.638958 11 H s - 20 -0.627075 3 H s 37 -0.537174 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.554346D-01 - MO Center= -1.5D-01, 3.8D-01, -8.7D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.861233 12 H s 46 -0.820395 10 C px - 24 0.769348 5 H s 50 -0.678386 11 H s - 39 -0.654246 9 H s 22 -0.603251 4 H s - 37 0.566359 8 H s 8 0.528938 1 C py - 20 -0.486404 3 H s 7 -0.456783 1 C px - - Vector 20 Occ=0.000000D+00 E= 1.681479D-01 - MO Center= 4.6D-01, -4.5D-01, 2.9D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.028970 7 H s 37 -0.908149 8 H s - 32 0.743669 6 C py 24 0.703627 5 H s - 8 0.657796 1 C py 52 -0.466666 12 H s - 22 -0.409403 4 H s 6 0.397338 1 C s - 50 0.392731 11 H s 45 -0.369030 10 C s - - Vector 21 Occ=0.000000D+00 E= 1.831809D-01 - MO Center= -8.4D-01, 2.9D-01, -2.2D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.770843 1 C s 45 -1.549485 10 C s - 20 -0.842732 3 H s 22 -0.830032 4 H s - 39 0.795213 9 H s 24 -0.764467 5 H s - 50 0.715569 11 H s 52 0.698070 12 H s - 7 -0.298689 1 C px 47 -0.274617 10 C py - - Vector 22 Occ=0.000000D+00 E= 1.901175D-01 - MO Center= 1.9D-02, 9.9D-02, -2.2D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.141484 6 C s 39 0.872763 9 H s - 37 -0.744355 8 H s 35 -0.682105 7 H s - 48 0.680882 10 C pz 20 0.668164 3 H s - 50 -0.648781 11 H s 22 -0.631431 4 H s - 45 -0.627048 10 C s 9 0.537721 1 C pz - - Vector 23 Occ=0.000000D+00 E= 1.993286D-01 - MO Center= 8.7D-02, -6.8D-02, 2.1D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.405177 6 C s 35 -0.861233 7 H s - 45 -0.769349 10 C s 37 -0.758136 8 H s - 22 0.748660 4 H s 9 -0.739219 1 C pz - 20 -0.667819 3 H s 50 0.631240 11 H s - 52 0.618843 12 H s 48 -0.559530 10 C pz - - Vector 24 Occ=0.000000D+00 E= 2.071886D-01 - MO Center= -9.6D-01, 5.5D-01, -4.1D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.051191 3 H s 39 -1.028890 9 H s - 50 1.010461 11 H s 48 -0.903806 10 C pz - 9 0.890290 1 C pz 22 -0.843023 4 H s - 47 -0.369053 10 C py 45 -0.266872 10 C s - 52 0.252721 12 H s 5 0.231665 1 C pz - - Vector 25 Occ=0.000000D+00 E= 2.351517D-01 - MO Center= 1.3D-01, -5.4D-02, 1.7D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.065863 5 H s 52 -1.008938 12 H s - 46 0.842637 10 C px 35 -0.821135 7 H s - 8 0.734919 1 C py 37 0.685939 8 H s - 22 -0.602581 4 H s 45 0.573278 10 C s - 50 0.567428 11 H s 32 -0.518462 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.546554D-01 - MO Center= -3.6D-01, 1.4D-01, -8.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.856955 2 C s 6 -1.102700 1 C s - 45 -1.073096 10 C s 47 1.033509 10 C py - 7 -0.987073 1 C px 30 -0.736485 6 C s - 16 -0.636970 2 C px 8 -0.549919 1 C py - 46 0.327017 10 C px 31 0.315797 6 C px - - Vector 27 Occ=0.000000D+00 E= 3.449741D-01 - MO Center= 2.1D-01, 2.5D-02, 4.7D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.925186 2 C py 32 -1.311860 6 C py - 7 1.270601 1 C px 16 1.254592 2 C px - 47 1.241883 10 C py 45 -1.208181 10 C s - 37 1.151286 8 H s 6 1.112223 1 C s - 35 -1.094693 7 H s 31 -0.629261 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.328218D-01 - MO Center= 1.0D+00, -4.7D-01, 3.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.918145 6 C s 16 2.689826 2 C px - 31 2.519106 6 C px 15 2.321924 2 C s - 17 -1.390066 2 C py 32 -1.256881 6 C py - 8 0.913233 1 C py 46 -0.791656 10 C px - 18 0.673334 2 C pz 52 0.642678 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.504019D-01 - MO Center= -5.1D-01, 2.8D-01, -1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.624641 1 C py 46 -0.577508 10 C px - 4 -0.493452 1 C py 42 0.452127 10 C px - 23 0.365646 5 H s 47 -0.363894 10 C py - 51 0.354669 12 H s 27 -0.314526 6 C px - 15 -0.303156 2 C s 43 0.271772 10 C py - - - center of mass - -------------- - x = -0.00852998 y = 0.06564019 z = 0.05126471 - - moments of inertia (a.u.) - ------------------ - 206.945906469274 -14.540820571420 -13.444794932911 - -14.540820571420 224.554001790136 54.756487877725 - -13.444794932911 54.756487877725 367.687253208591 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.169742 0.646805 0.646805 -1.463351 - 1 0 1 0 0.060862 -1.282807 -1.282807 2.626475 - 1 0 0 1 -0.089026 -0.571947 -0.571947 1.054867 - - 2 2 0 0 -19.066908 -71.939906 -71.939906 124.812904 - 2 1 1 0 0.258774 -4.944659 -4.944659 10.148091 - 2 1 0 1 0.015252 -3.932884 -3.932884 7.881020 - 2 0 2 0 -19.216455 -67.035691 -67.035691 114.854928 - 2 0 1 1 -0.410829 16.952174 16.952174 -34.315178 - 2 0 0 2 -20.678943 -22.437954 -22.437954 24.196966 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.388608 -1.335102 0.274077 -0.000620 0.000951 -0.001803 - 2 C 0.148426 -0.006054 0.191738 -0.000802 0.001565 -0.000197 - 3 H -3.188879 -1.532910 -1.639576 -0.002467 -0.001099 -0.001520 - 4 H -3.755939 -0.244266 1.388500 -0.000280 0.000589 -0.000980 - 5 H -2.196333 -3.219600 1.090747 0.001391 0.001705 -0.001038 - 6 C 2.345255 -1.122804 0.681763 -0.000529 0.001424 -0.005096 - 7 H 2.435017 -3.049122 1.356939 -0.002540 0.003401 0.000451 - 8 H 4.104718 -0.089560 0.452337 -0.000770 0.002531 -0.002127 - 9 H -0.468584 2.327441 -2.822325 0.005704 -0.015084 0.002995 - 10 C 0.062335 2.637474 -0.843379 -0.000495 0.000748 0.002330 - 11 H -1.302736 3.817639 0.188189 0.001619 0.001517 0.006874 - 12 H 1.904935 3.575776 -0.785138 -0.000213 0.001753 0.000110 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 9 energy= -156.369546 - string: sum0,sum0_old= 3.6804209771100452E-002 4.1501802874515298E-002 1 T 0.10000000000000001 3 -@zts 5 0.028059 0.490041 -156.3732432 -156.2193764 -156.3732427 -156.2193764 -156.3250620 - string: Path Energy # 5 - string: 1 -156.37324321769617 - string: 2 -156.36957170779201 - string: 3 -156.35552808087240 - string: 4 -156.30781780968340 - string: 5 -156.22024620545437 - string: 6 -156.21937636190881 - string: 7 -156.30667427630380 - string: 8 -156.35537421927481 - string: 9 -156.36954586301266 - string: 10 -156.37324274697954 - string: iteration # 6 - string: = 3.0929736894725678E-002 - string: = 1.2146098688697040 - string: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 542.5 - Time prior to 1st pass: 542.5 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.917D+05 #integrals = 8.768D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3701796768 -2.76D+02 2.81D-04 1.45D-04 543.2 - d= 0,ls=0.0,diis 2 -156.3702046716 -2.50D-05 5.83D-05 1.78D-06 543.5 - d= 0,ls=0.0,diis 3 -156.3702048330 -1.61D-07 2.34D-05 1.42D-06 543.8 - d= 0,ls=0.0,diis 4 -156.3702050281 -1.95D-07 3.11D-06 2.25D-08 544.1 - d= 0,ls=0.0,diis 5 -156.3702050293 -1.28D-09 1.82D-06 1.35D-08 544.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3702050310 -1.71D-09 4.42D-07 4.49D-10 544.7 - d= 0,ls=0.0,diis 7 -156.3702050311 -6.51D-11 1.64D-07 2.93D-11 545.0 - - - Total DFT energy = -156.370205031107 - One electron energy = -445.638724547956 - Coulomb energy = 194.093628823376 - Exchange-Corr. energy = -24.601652155408 - Nuclear repulsion energy = 119.776542848881 - - Numeric. integr. density = 31.999989900954 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009949D+01 - MO Center= 5.9D-02, 1.5D+00, 1.8D-02, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985139 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.062869D-01 - MO Center= 3.2D-02, 5.2D-02, 2.0D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332545 2 C s 30 0.246300 6 C s - 6 0.230621 1 C s 45 0.195603 10 C s - 11 0.171250 2 C s 10 -0.162424 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.908917D-01 - MO Center= -2.9D-01, -5.8D-01, 3.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.507332 1 C s 30 -0.410151 6 C s - 1 -0.165938 1 C s 2 0.156871 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.787317D-01 - MO Center= 2.1D-01, 3.9D-01, 8.8D-04, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.414802 10 C s 30 -0.353034 6 C s - 6 -0.215846 1 C s 13 0.198143 2 C py - 41 0.172390 10 C s 40 -0.163883 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.183162D-01 - MO Center= 3.1D-02, 4.4D-01, 2.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470023 2 C s 45 -0.280649 10 C s - 43 -0.209068 10 C py 30 -0.196387 6 C s - 6 -0.186391 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.521112D-01 - MO Center= 1.9D-03, 4.9D-01, 4.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.274398 10 C px 12 0.203869 2 C px - 46 0.176780 10 C px 28 0.174662 6 C py - 4 -0.161200 1 C py 49 -0.159120 11 H s - 16 0.150955 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.440273D-01 - MO Center= 2.3D-03, 1.5D-01, 4.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.228630 2 C py 43 -0.216691 10 C py - 27 0.207156 6 C px 3 -0.184011 1 C px - 17 0.155218 2 C py 21 0.151784 4 H s - - Vector 11 Occ=2.000000D+00 E=-4.347832D-01 - MO Center= 1.4D-01, -7.4D-01, -5.2D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.269615 6 C pz 5 0.222214 1 C pz - 33 0.196718 6 C pz 38 -0.165716 9 H s - 9 0.162286 1 C pz 14 0.155375 2 C pz - - Vector 12 Occ=2.000000D+00 E=-3.867952D-01 - MO Center= -2.9D-01, -9.3D-01, -6.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.301861 1 C pz 29 -0.249737 6 C pz - 9 0.241109 1 C pz 33 -0.201481 6 C pz - 19 -0.190129 3 H s 20 -0.175732 3 H s - 38 0.152554 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.703593D-01 - MO Center= -5.9D-01, -1.6D-02, 1.3D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.280328 1 C py 8 0.222013 1 C py - 21 0.195501 4 H s 42 0.190405 10 C px - 22 0.183052 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.609227D-01 - MO Center= 6.5D-01, -2.5D-01, 1.4D-03, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.280651 6 C py 13 -0.247493 2 C py - 32 0.227424 6 C py 43 0.222028 10 C py - 36 0.178912 8 H s 37 0.176375 8 H s - 17 -0.155447 2 C py - - Vector 15 Occ=2.000000D+00 E=-3.336023D-01 - MO Center= 2.0D-02, 2.6D-01, 2.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.293778 2 C px 3 -0.233785 1 C px - 27 -0.226601 6 C px 16 0.203730 2 C px - 7 -0.189089 1 C px 42 -0.181490 10 C px - 31 -0.177254 6 C px 50 0.162761 11 H s - 46 -0.154536 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.409393D-01 - MO Center= 2.4D-02, 6.5D-01, 2.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.376251 10 C pz 44 0.348401 10 C pz - 18 0.314070 2 C pz 14 0.309541 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.691564D-02 - MO Center= -7.7D-03, 5.6D-01, 2.2D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.638148 10 C pz 18 0.621929 2 C pz - 14 0.375062 2 C pz 20 0.338760 3 H s - 44 -0.339006 10 C pz 39 0.295416 9 H s - 24 -0.210229 5 H s 35 -0.199696 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.183785D-01 - MO Center= 1.7D-02, -3.7D-01, -4.8D-03, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.245790 1 C s 30 1.210691 6 C s - 24 -0.667089 5 H s 37 -0.656384 8 H s - 22 -0.649546 4 H s 45 0.647079 10 C s - 35 -0.636003 7 H s 39 -0.635119 9 H s - 20 -0.623027 3 H s 52 -0.543243 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.562204D-01 - MO Center= 2.3D-01, -3.0D-01, 2.8D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.860180 8 H s 22 0.749957 4 H s - 32 -0.727408 6 C py 8 -0.709520 1 C py - 35 -0.687397 7 H s 39 -0.644185 9 H s - 24 -0.626287 5 H s 52 0.577298 12 H s - 20 -0.508751 3 H s 47 -0.461626 10 C py - - Vector 20 Occ=0.000000D+00 E= 1.682371D-01 - MO Center= -2.3D-01, 7.2D-01, 9.1D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.036322 11 H s 52 -0.903372 12 H s - 46 0.839670 10 C px 22 0.702102 4 H s - 7 0.654512 1 C px 31 0.489096 6 C px - 37 -0.453893 8 H s 24 -0.417800 5 H s - 6 0.407266 1 C s 30 -0.387024 6 C s - - Vector 21 Occ=0.000000D+00 E= 1.836008D-01 - MO Center= -1.8D-01, -8.5D-01, -4.3D-02, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.766957 1 C s 30 -1.562767 6 C s - 20 -0.843774 3 H s 39 0.802771 9 H s - 22 -0.794142 4 H s 24 -0.792884 5 H s - 35 0.728547 7 H s 37 0.691126 8 H s - 16 0.297794 2 C px 7 -0.270753 1 C px - - Vector 22 Occ=0.000000D+00 E= 1.899536D-01 - MO Center= 9.2D-02, 1.8D-02, -2.0D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.174992 10 C s 39 0.863007 9 H s - 33 0.753565 6 C pz 52 -0.749900 12 H s - 50 -0.717117 11 H s 30 -0.669958 6 C s - 20 0.652409 3 H s 9 0.633336 1 C pz - 24 -0.628444 5 H s 35 -0.606069 7 H s - - Vector 23 Occ=0.000000D+00 E= 1.998920D-01 - MO Center= -1.0D-01, 1.4D-01, 1.5D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.374402 10 C s 50 -0.839403 11 H s - 9 -0.779378 1 C pz 24 0.760752 5 H s - 30 -0.738657 6 C s 52 -0.736234 12 H s - 20 -0.702305 3 H s 35 0.637419 7 H s - 37 0.598075 8 H s 33 -0.592646 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.069448D-01 - MO Center= 3.6D-02, -1.1D+00, -1.2D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -1.035299 9 H s 20 1.025446 3 H s - 35 1.025668 7 H s 33 -0.982689 6 C pz - 9 0.905562 1 C pz 24 -0.848124 5 H s - 30 -0.265897 6 C s 37 0.251055 8 H s - 29 -0.247742 6 C pz 5 0.233874 1 C pz - - Vector 25 Occ=0.000000D+00 E= 2.354596D-01 - MO Center= 3.6D-03, 2.1D-01, 1.2D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.053114 4 H s 37 -1.021950 8 H s - 32 0.902721 6 C py 8 -0.826076 1 C py - 50 -0.808880 11 H s 52 0.696870 12 H s - 46 -0.634362 10 C px 24 -0.603083 5 H s - 35 0.573908 7 H s 30 0.553546 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.546285D-01 - MO Center= -8.3D-02, -3.4D-01, -1.9D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.860648 2 C s 6 -1.116211 1 C s - 30 -1.068535 6 C s 31 1.068897 6 C px - 7 -0.977288 1 C px 45 -0.732484 10 C s - 17 -0.701952 2 C py 8 -0.569551 1 C py - 47 0.373361 10 C py 37 -0.301594 8 H s - - Vector 27 Occ=0.000000D+00 E= 3.453730D-01 - MO Center= 9.3D-02, 2.2D-01, 1.1D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.351068 2 C px 46 -1.486561 10 C px - 30 -1.194828 6 C s 52 1.149827 12 H s - 6 1.109598 1 C s 50 -1.091444 11 H s - 32 -0.972099 6 C py 31 0.961327 6 C px - 7 0.945259 1 C px 8 0.929594 1 C py - - Vector 28 Occ=0.000000D+00 E= 4.324163D-01 - MO Center= 5.2D-02, 1.2D+00, 1.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.101337 2 C py 45 -2.917664 10 C s - 47 2.857275 10 C py 15 2.317073 2 C s - 31 -0.885424 6 C px 7 0.862861 1 C px - 37 0.641372 8 H s 22 0.602649 4 H s - 6 0.477594 1 C s 30 0.424376 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.506721D-01 - MO Center= -4.3D-02, -5.4D-01, 2.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.600664 6 C px 8 0.503990 1 C py - 7 -0.468098 1 C px 27 -0.465958 6 C px - 3 0.415553 1 C px 21 -0.366803 4 H s - 36 -0.354755 8 H s 43 0.347358 10 C py - 4 -0.318165 1 C py 32 0.313009 6 C py - - - center of mass - -------------- - x = -0.00658750 y = 0.05568875 z = 0.05064269 - - moments of inertia (a.u.) - ------------------ - 199.329217440339 -4.314045899307 17.779520916682 - -4.314045899307 213.677635702879 -0.253078731710 - 17.779520916682 -0.253078731710 386.444151234659 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.022989 0.131447 0.131447 -0.285883 - 1 0 1 0 -0.196000 -0.280007 -0.280007 0.364014 - 1 0 0 1 -0.052881 -0.694865 -0.694865 1.336850 - - 2 2 0 0 -18.878444 -75.133104 -75.133104 131.387763 - 2 1 1 0 0.110030 -1.341310 -1.341310 2.792649 - 2 1 0 1 -0.131329 5.585102 5.585102 -11.301533 - 2 0 2 0 -19.295787 -69.534006 -69.534006 119.772225 - 2 0 1 1 -0.123615 -0.082270 -0.082270 0.040925 - 2 0 0 2 -20.794443 -16.683196 -16.683196 12.571949 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.446258 -1.237707 0.259675 0.000851 -0.001335 -0.001241 - 2 C -0.006850 0.258284 0.147972 0.000604 -0.000859 0.001218 - 3 H -2.757574 -2.275969 -1.518740 -0.001661 -0.001751 -0.001097 - 4 H -4.055921 0.014681 0.567661 0.002384 0.000173 -0.000831 - 5 H -2.377354 -2.651908 1.774851 0.000515 -0.000894 -0.000958 - 6 C 2.328811 -1.324137 -0.190628 -0.000264 0.000525 0.002238 - 7 H 2.479846 -2.791533 1.269940 0.001019 0.002094 0.004878 - 8 H 4.061505 -0.197172 -0.163482 0.000823 -0.001048 0.000571 - 9 H 2.088746 -2.139485 -2.079362 -0.008927 0.010792 -0.000838 - 10 C 0.110658 2.766380 0.033585 0.001333 -0.001835 -0.003464 - 11 H -1.566685 3.925251 0.176797 0.001305 -0.003300 0.001015 - 12 H 1.923387 3.703225 -0.194431 0.002018 -0.002562 -0.001491 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 2 energy= -156.370205 - string: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 545.7 - Time prior to 1st pass: 545.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.792D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3582518547 -2.77D+02 6.09D-04 6.18D-04 546.2 - d= 0,ls=0.0,diis 2 -156.3583576931 -1.06D-04 1.90D-04 2.96D-05 546.5 - d= 0,ls=0.0,diis 3 -156.3583570552 6.38D-07 9.25D-05 3.84D-05 546.8 - d= 0,ls=0.0,diis 4 -156.3583618779 -4.82D-06 2.04D-05 1.49D-06 547.1 - d= 0,ls=0.0,diis 5 -156.3583620556 -1.78D-07 5.54D-06 1.14D-07 547.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3583620711 -1.55D-08 1.06D-06 1.28D-09 547.7 - d= 0,ls=0.0,diis 7 -156.3583620713 -2.06D-10 3.96D-07 1.26D-10 548.0 - - - Total DFT energy = -156.358362071332 - One electron energy = -446.639237572029 - Coulomb energy = 194.598305727634 - Exchange-Corr. energy = -24.607326349546 - Nuclear repulsion energy = 120.289896122609 - - Numeric. integr. density = 31.999968720124 - - Total iterative time = 2.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009682D+01 - MO Center= 5.8D-02, 1.5D+00, 1.0D-02, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985236 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.111380D-01 - MO Center= 6.7D-02, 4.9D-02, 3.5D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.339590 2 C s 30 0.253673 6 C s - 6 0.217602 1 C s 45 0.185703 10 C s - 11 0.168799 2 C s 10 -0.162702 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.922843D-01 - MO Center= -4.9D-01, -5.4D-01, 7.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.538003 1 C s 30 -0.355546 6 C s - 1 -0.175911 1 C s 2 0.166359 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.772652D-01 - MO Center= 3.4D-01, 4.1D-01, 8.7D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413400 10 C s 30 0.393325 6 C s - 13 -0.196933 2 C py 41 -0.170568 10 C s - 40 0.162974 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.163754D-01 - MO Center= 6.6D-02, 3.9D-01, 4.9D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476993 2 C s 45 -0.278880 10 C s - 30 -0.210385 6 C s 43 -0.201932 10 C py - 6 -0.187251 1 C s 27 -0.155024 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.541444D-01 - MO Center= 1.2D-01, 1.8D-01, 6.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.238960 10 C px 12 0.177568 2 C px - 28 0.161629 6 C py 46 0.151867 10 C px - - Vector 10 Occ=2.000000D+00 E=-4.447208D-01 - MO Center= 4.8D-02, 2.1D-01, 5.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222053 10 C py 13 0.219929 2 C py - 27 0.197612 6 C px 3 -0.179090 1 C px - 17 0.151282 2 C py 36 0.150471 8 H s - - Vector 11 Occ=2.000000D+00 E=-4.386928D-01 - MO Center= 7.4D-02, -3.9D-01, -4.0D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.244079 6 C pz 5 0.174437 1 C pz - 33 0.172647 6 C pz 38 -0.171647 9 H s - 39 -0.152359 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.896480D-01 - MO Center= -5.5D-01, -8.3D-01, -9.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316394 1 C pz 9 0.252313 1 C pz - 19 -0.212608 3 H s 29 -0.208598 6 C pz - 20 -0.199474 3 H s 33 -0.170690 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.723217D-01 - MO Center= -5.8D-01, 1.3D-02, 1.9D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.286496 1 C py 8 0.225870 1 C py - 42 0.197161 10 C px 21 0.176500 4 H s - 23 -0.167413 5 H s 24 -0.165223 5 H s - 22 0.162037 4 H s 51 0.155600 12 H s - 52 0.154697 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.563196D-01 - MO Center= 6.6D-01, -3.4D-01, 6.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.256683 6 C py 13 -0.219054 2 C py - 32 0.208425 6 C py 37 0.202417 8 H s - 36 0.196536 8 H s 43 0.189149 10 C py - 3 0.181123 1 C px 35 -0.152909 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.297692D-01 - MO Center= 1.0D-01, 2.1D-01, 3.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.285659 2 C px 27 -0.207381 6 C px - 3 -0.206078 1 C px 16 0.203133 2 C px - 28 0.183740 6 C py 7 -0.171224 1 C px - 50 0.170724 11 H s 42 -0.168302 10 C px - 31 -0.159840 6 C px 49 0.151175 11 H s - - Vector 16 Occ=2.000000D+00 E=-2.375368D-01 - MO Center= 3.3D-02, 6.7D-01, 2.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.373397 10 C pz 44 0.346439 10 C pz - 18 0.318642 2 C pz 14 0.306718 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.548158D-02 - MO Center= -4.4D-02, 5.6D-01, 2.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.627819 2 C pz 48 -0.626521 10 C pz - 20 0.407491 3 H s 14 0.373697 2 C pz - 39 0.333943 9 H s 44 -0.328422 10 C pz - 6 -0.160138 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.154838D-01 - MO Center= 1.0D-01, -4.8D-01, -1.9D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.207969 6 C s 6 1.199745 1 C s - 24 -0.710572 5 H s 39 -0.698367 9 H s - 35 -0.674183 7 H s 20 -0.587973 3 H s - 45 0.588535 10 C s 37 -0.580476 8 H s - 22 -0.569745 4 H s 52 -0.528980 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.541940D-01 - MO Center= 4.1D-01, -1.3D-01, 5.3D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.903748 8 H s 22 0.800738 4 H s - 32 -0.698492 6 C py 35 -0.678669 7 H s - 39 -0.658455 9 H s 52 0.653509 12 H s - 8 -0.624121 1 C py 45 -0.505075 10 C s - 24 -0.480924 5 H s 31 -0.469993 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.697404D-01 - MO Center= -3.2D-01, 7.3D-01, 1.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.077208 11 H s 52 -0.846720 12 H s - 46 0.832528 10 C px 22 0.824654 4 H s - 7 0.718201 1 C px 37 -0.449113 8 H s - 31 0.441508 6 C px 35 0.407073 7 H s - 24 -0.362820 5 H s 16 0.327484 2 C px - - Vector 21 Occ=0.000000D+00 E= 1.820160D-01 - MO Center= 7.8D-02, -9.1D-01, -8.9D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -1.474884 6 C s 6 1.423810 1 C s - 24 -1.190479 5 H s 39 1.156498 9 H s - 37 0.725261 8 H s 33 0.569781 6 C pz - 20 -0.453111 3 H s 8 -0.423163 1 C py - 9 0.291079 1 C pz 22 -0.274628 4 H s - - Vector 22 Occ=0.000000D+00 E= 1.827625D-01 - MO Center= -3.6D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.251220 1 C s 20 -1.076805 3 H s - 45 -0.938709 10 C s 35 0.903205 7 H s - 22 -0.726096 4 H s 52 0.720643 12 H s - 33 -0.595714 6 C pz 9 -0.585823 1 C pz - 50 0.545592 11 H s 32 0.400823 6 C py - - Vector 23 Occ=0.000000D+00 E= 2.022113D-01 - MO Center= 1.7D-01, 3.7D-01, 1.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.487846 10 C s 30 -1.014875 6 C s - 50 -0.931533 11 H s 52 -0.800221 12 H s - 37 0.778438 8 H s 35 0.658086 7 H s - 9 -0.646338 1 C pz 20 -0.594368 3 H s - 24 0.586875 5 H s 33 -0.565722 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.095298D-01 - MO Center= -1.7D-01, -1.0D+00, -1.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.136095 3 H s 9 0.977496 1 C pz - 35 0.940017 7 H s 39 -0.917643 9 H s - 33 -0.871344 6 C pz 24 -0.743540 5 H s - 30 -0.515788 6 C s 22 -0.493761 4 H s - 37 0.432925 8 H s 15 0.395849 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.346413D-01 - MO Center= -8.6D-02, 1.8D-01, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.026849 4 H s 37 -0.916567 8 H s - 32 0.907960 6 C py 50 -0.901889 11 H s - 8 -0.814007 1 C py 24 -0.733201 5 H s - 35 0.717096 7 H s 30 0.657016 6 C s - 46 -0.645672 10 C px 52 0.632000 12 H s - - Vector 26 Occ=0.000000D+00 E= 2.595220D-01 - MO Center= -1.5D-01, -3.3D-01, 1.7D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.854614 2 C s 6 -1.146663 1 C s - 31 1.103460 6 C px 30 -1.044749 6 C s - 7 -0.956426 1 C px 45 -0.730784 10 C s - 17 -0.697584 2 C py 8 -0.666774 1 C py - 37 -0.410261 8 H s 39 0.385389 9 H s - - Vector 27 Occ=0.000000D+00 E= 3.433195D-01 - MO Center= 1.7D-01, 2.5D-01, 1.2D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.317787 2 C px 46 -1.478024 10 C px - 30 -1.247513 6 C s 52 1.190753 12 H s - 6 1.078507 1 C s 50 -1.066065 11 H s - 31 1.011507 6 C px 8 0.914523 1 C py - 32 -0.917527 6 C py 7 0.890287 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.221664D-01 - MO Center= 5.7D-02, 1.2D+00, 1.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.086151 2 C py 45 -2.959781 10 C s - 47 2.786364 10 C py 15 2.310780 2 C s - 7 0.860702 1 C px 31 -0.845083 6 C px - 37 0.611501 8 H s 22 0.537592 4 H s - 6 0.521192 1 C s 30 0.382121 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.519093D-01 - MO Center= -6.1D-02, -5.4D-01, 5.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.642781 6 C px 8 0.567215 1 C py - 27 -0.465715 6 C px 7 -0.417112 1 C px - 3 0.399848 1 C px 21 -0.364585 4 H s - 43 0.348839 10 C py 36 -0.346090 8 H s - 4 -0.328941 1 C py 15 0.308751 2 C s - - - center of mass - -------------- - x = -0.01403771 y = 0.07227950 z = 0.09862578 - - moments of inertia (a.u.) - ------------------ - 197.199480185293 -8.751076731893 15.879353522428 - -8.751076731893 211.309147371325 3.096202717338 - 15.879353522428 3.096202717338 381.500349874911 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.037928 0.260505 0.260505 -0.558937 - 1 0 1 0 -0.194061 -0.587654 -0.587654 0.981248 - 1 0 0 1 -0.086051 -1.377706 -1.377706 2.669361 - - 2 2 0 0 -18.920036 -74.230951 -74.230951 129.541865 - 2 1 1 0 0.229166 -2.798142 -2.798142 5.825450 - 2 1 0 1 -0.018424 5.004834 5.004834 -10.028091 - 2 0 2 0 -19.535898 -68.745327 -68.745327 117.954755 - 2 0 1 1 -0.335710 0.922428 0.922428 -2.180567 - 2 0 0 2 -20.750890 -16.812053 -16.812053 12.873217 - - - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.435564 -1.270386 0.288515 0.001701 -0.002693 -0.003075 - 2 C -0.024759 0.276678 0.287968 0.001845 -0.003013 -0.000973 - 3 H -2.782418 -2.144316 -1.577983 -0.003519 -0.003604 -0.002593 - 4 H -4.036255 -0.057506 0.734547 0.005344 0.000622 -0.001439 - 5 H -2.327344 -2.828545 1.651618 0.000923 -0.001852 -0.001797 - 6 C 2.313885 -1.259497 -0.118861 0.001171 -0.001674 0.003918 - 7 H 2.423457 -2.886980 1.173165 0.002004 0.003117 0.013391 - 8 H 4.060642 -0.172142 0.074694 0.001607 -0.002257 0.001170 - 9 H 1.933126 -1.600782 -2.135772 -0.021076 0.025789 -0.000430 - 10 C 0.108864 2.767773 0.019271 0.002935 -0.003838 -0.008810 - 11 H -1.552219 3.937914 0.146443 0.003063 -0.006331 0.003313 - 12 H 1.947517 3.646195 -0.258709 0.004002 -0.004267 -0.002676 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 3 energy= -156.358362 - string: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 548.6 - Time prior to 1st pass: 548.6 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.946D+05 #integrals = 8.823D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3137989494 -2.77D+02 1.01D-03 1.79D-03 549.2 - d= 0,ls=0.0,diis 2 -156.3141290229 -3.30D-04 4.77D-04 3.00D-04 549.5 - d= 0,ls=0.0,diis 3 -156.3141410362 -1.20D-05 2.27D-04 2.19D-04 549.8 - d= 0,ls=0.0,diis 4 -156.3141682953 -2.73D-05 5.46D-05 1.07D-05 550.1 - d= 0,ls=0.0,diis 5 -156.3141695946 -1.30D-06 1.72D-05 8.95D-07 550.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3141697182 -1.24D-07 3.30D-06 1.63D-08 550.7 - d= 0,ls=0.0,diis 7 -156.3141697207 -2.45D-09 1.32D-06 1.36D-09 551.0 - - - Total DFT energy = -156.314169720682 - One electron energy = -447.256008570018 - Coulomb energy = 194.873980112884 - Exchange-Corr. energy = -24.583443598506 - Nuclear repulsion energy = 120.651302334958 - - Numeric. integr. density = 32.000028843623 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009214D+01 - MO Center= 5.0D-02, 1.5D+00, -4.1D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985421 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.233880D-01 - MO Center= 1.1D-01, 4.8D-02, 4.2D-03, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.371008 2 C s 30 0.251176 6 C s - 6 0.191578 1 C s 10 -0.164827 2 C s - 11 0.163792 2 C s 45 0.161732 10 C s - - Vector 6 Occ=2.000000D+00 E=-6.964214D-01 - MO Center= -6.7D-01, -4.9D-01, 9.6D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.561515 1 C s 30 -0.291956 6 C s - 1 -0.183535 1 C s 2 0.173550 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.736077D-01 - MO Center= 3.7D-01, 4.8D-01, 1.7D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.420552 10 C s 30 0.401407 6 C s - 13 -0.199529 2 C py 41 -0.170467 10 C s - 40 0.164035 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.180899D-01 - MO Center= 2.6D-01, 2.2D-01, 7.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.473777 2 C s 45 -0.274590 10 C s - 30 -0.258748 6 C s 6 -0.182176 1 C s - 43 -0.178963 10 C py 27 -0.169416 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.678127D-01 - MO Center= 2.2D-01, -2.0D-01, -5.0D-03, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.183554 6 C pz 42 -0.169268 10 C px - 34 0.150503 7 H s - - Vector 10 Occ=2.000000D+00 E=-4.451872D-01 - MO Center= -4.9D-02, 2.6D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.229801 10 C py 13 0.223233 2 C py - 3 -0.187033 1 C px 27 0.181302 6 C px - 45 -0.173067 10 C s 17 0.168044 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.327272D-01 - MO Center= -2.5D-01, 1.0D-01, 1.9D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.215224 10 C px 5 0.179209 1 C pz - 23 0.152262 5 H s 29 0.151989 6 C pz - - Vector 12 Occ=2.000000D+00 E=-3.935202D-01 - MO Center= -7.1D-01, -5.5D-01, -9.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.295992 1 C pz 9 0.237045 1 C pz - 19 -0.211123 3 H s 20 -0.198168 3 H s - 29 -0.163840 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.738630D-01 - MO Center= -4.0D-01, 1.0D-01, 1.8D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.269375 1 C py 42 0.223241 10 C px - 8 0.212610 1 C py 23 -0.184713 5 H s - 24 -0.181565 5 H s 51 0.171822 12 H s - 52 0.168445 12 H s 46 0.161063 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.525203D-01 - MO Center= 4.8D-01, -3.5D-01, 1.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.236199 1 C px 37 0.214183 8 H s - 28 0.203028 6 C py 36 0.196616 8 H s - 27 0.187255 6 C px 7 0.182324 1 C px - 13 -0.174671 2 C py 32 0.165020 6 C py - 12 -0.156350 2 C px 35 -0.151145 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.222816D-01 - MO Center= 2.7D-01, 1.7D-02, 8.4D-03, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.253370 2 C px 28 0.214596 6 C py - 16 0.195965 2 C px 27 -0.168766 6 C px - 32 0.168150 6 C py 39 -0.152705 9 H s - 50 0.150948 11 H s 29 0.150162 6 C pz - - Vector 16 Occ=2.000000D+00 E=-2.227551D-01 - MO Center= 1.5D-01, 6.4D-01, -5.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.377095 10 C pz 44 0.342022 10 C pz - 18 0.311705 2 C pz 14 0.275525 2 C pz - 33 -0.182865 6 C pz 29 -0.174805 6 C pz - 39 0.160748 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.230361D-02 - MO Center= -8.3D-02, 5.4D-01, -1.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.669462 2 C pz 48 -0.599341 10 C pz - 20 0.447633 3 H s 14 0.378624 2 C pz - 39 0.358400 9 H s 44 -0.307541 10 C pz - 6 -0.197419 1 C s 9 0.163337 1 C pz - 37 -0.152389 8 H s - - Vector 18 Occ=0.000000D+00 E= 9.657567D-02 - MO Center= 5.6D-01, -7.0D-01, -2.7D-01, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.204518 6 C s 39 -1.000421 9 H s - 6 0.779887 1 C s 35 -0.724546 7 H s - 24 -0.562449 5 H s 20 -0.440094 3 H s - 45 0.380921 10 C s 15 0.362297 2 C s - 33 -0.359653 6 C pz 32 -0.344853 6 C py - - Vector 19 Occ=0.000000D+00 E= 1.422051D-01 - MO Center= 1.3D-01, 2.2D-01, 5.2D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.077949 1 C s 22 -0.984923 4 H s - 37 -0.891824 8 H s 52 -0.713968 12 H s - 45 0.604534 10 C s 39 0.592140 9 H s - 31 0.511652 6 C px 47 0.480609 10 C py - 32 0.428379 6 C py 50 -0.425178 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.663677D-01 - MO Center= 3.5D-01, -3.7D-03, 9.0D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.880029 7 H s 50 0.876028 11 H s - 37 -0.725569 8 H s 39 -0.698486 9 H s - 33 -0.680492 6 C pz 46 0.592963 10 C px - 32 0.551758 6 C py 52 -0.519549 12 H s - 24 0.510768 5 H s 7 0.446155 1 C px - - Vector 21 Occ=0.000000D+00 E= 1.702293D-01 - MO Center= -5.5D-01, -2.3D-01, 2.0D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.126168 5 H s 22 -0.855253 4 H s - 52 0.785332 12 H s 7 -0.652823 1 C px - 39 -0.615174 9 H s 8 0.609617 1 C py - 30 0.575396 6 C s 46 -0.554962 10 C px - 50 -0.470999 11 H s 9 -0.380942 1 C pz - - Vector 22 Occ=0.000000D+00 E= 1.790061D-01 - MO Center= -5.2D-01, -5.2D-01, -1.1D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.759420 1 C s 20 -1.181123 3 H s - 24 -0.790684 5 H s 30 -0.788885 6 C s - 35 0.685706 7 H s 45 -0.689059 10 C s - 52 0.566514 12 H s 50 0.487360 11 H s - 37 0.469192 8 H s 22 -0.428998 4 H s - - Vector 23 Occ=0.000000D+00 E= 2.007777D-01 - MO Center= 8.9D-01, 4.8D-01, 1.8D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.451004 6 C s 45 -1.426592 10 C s - 37 -1.067368 8 H s 50 0.941959 11 H s - 52 0.846351 12 H s 35 -0.836657 7 H s - 33 0.620700 6 C pz 17 0.422356 2 C py - 15 -0.386621 2 C s 47 -0.376364 10 C py - - Vector 24 Occ=0.000000D+00 E= 2.097785D-01 - MO Center= -9.6D-01, -5.9D-01, -1.7D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.311978 3 H s 9 1.166681 1 C pz - 22 -0.871675 4 H s 24 -0.697931 5 H s - 45 -0.700804 10 C s 39 -0.588395 9 H s - 15 0.526523 2 C s 35 0.509485 7 H s - 33 -0.434077 6 C pz 50 0.408317 11 H s - - Vector 25 Occ=0.000000D+00 E= 2.360313D-01 - MO Center= -1.6D-01, 1.8D-01, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.022143 11 H s 22 -0.914226 4 H s - 32 -0.899977 6 C py 24 0.827977 5 H s - 35 -0.807499 7 H s 8 0.776364 1 C py - 37 0.737862 8 H s 46 0.688227 10 C px - 30 -0.644539 6 C s 52 -0.607610 12 H s - - Vector 26 Occ=0.000000D+00 E= 2.567282D-01 - MO Center= -2.6D-01, -3.5D-01, 9.1D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.804071 2 C s 6 -1.217949 1 C s - 31 1.072971 6 C px 7 -0.957677 1 C px - 30 -0.898390 6 C s 8 -0.731292 1 C py - 17 -0.703383 2 C py 45 -0.677907 10 C s - 37 -0.449016 8 H s 47 0.384719 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.386732D-01 - MO Center= 2.3D-01, 3.0D-01, -6.2D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.250776 2 C px 46 -1.458059 10 C px - 30 -1.323762 6 C s 52 1.205249 12 H s - 31 1.075630 6 C px 50 -1.043087 11 H s - 6 1.029353 1 C s 8 0.885237 1 C py - 32 -0.886019 6 C py 7 0.810260 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.087453D-01 - MO Center= 5.4D-02, 1.2D+00, -2.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.003031 2 C py 45 -2.941810 10 C s - 47 2.672674 10 C py 15 2.288912 2 C s - 7 0.834377 1 C px 31 -0.780982 6 C px - 37 0.575988 8 H s 6 0.535943 1 C s - 48 -0.461591 10 C pz 22 0.454646 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.494897D-01 - MO Center= -6.7D-02, -5.9D-01, 4.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.694025 6 C px 8 0.604412 1 C py - 27 -0.459593 6 C px 3 0.418918 1 C px - 7 -0.417028 1 C px 21 -0.352849 4 H s - 43 0.331823 10 C py 15 0.326789 2 C s - 36 -0.326071 8 H s 4 -0.315725 1 C py - - - center of mass - -------------- - x = -0.02421631 y = 0.09514000 z = 0.09803147 - - moments of inertia (a.u.) - ------------------ - 195.456097856114 -11.893444259161 13.438805746003 - -11.893444259161 209.806054893931 9.003033773235 - 13.438805746003 9.003033773235 377.858292523943 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.092464 0.463373 0.463373 -1.019210 - 1 0 1 0 -0.197446 -1.074550 -1.074550 1.951655 - 1 0 0 1 -0.040177 -1.373686 -1.373686 2.707196 - - 2 2 0 0 -19.078592 -73.520520 -73.520520 127.962447 - 2 1 1 0 0.442048 -3.932148 -3.932148 8.306344 - 2 1 0 1 0.250194 4.219787 4.219787 -8.189380 - 2 0 2 0 -19.926034 -68.142201 -68.142201 116.358368 - 2 0 1 1 -0.635290 2.693166 2.693166 -6.021621 - 2 0 0 2 -20.839421 -16.889819 -16.889819 12.940218 - - - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.429041 -1.289851 0.289999 0.002744 -0.004581 -0.005342 - 2 C -0.038272 0.294407 0.325557 0.008300 -0.012129 -0.018618 - 3 H -2.875967 -2.009322 -1.620864 -0.004571 -0.003978 -0.002983 - 4 H -3.986209 -0.104787 0.910325 0.008180 0.001144 -0.001530 - 5 H -2.266640 -2.952574 1.519056 0.000353 -0.003033 -0.001789 - 6 C 2.318047 -1.213080 -0.073008 0.006938 -0.009240 0.011557 - 7 H 2.394873 -2.938646 1.156007 0.004888 -0.003128 0.031519 - 8 H 4.066521 -0.145168 0.249709 0.005263 -0.001664 0.003538 - 9 H 1.580052 -0.860137 -2.106404 -0.048700 0.055838 -0.002713 - 10 C 0.093757 2.774095 -0.077657 0.004456 -0.004454 -0.019089 - 11 H -1.547489 3.937028 0.144199 0.006748 -0.009838 0.007695 - 12 H 1.948698 3.631838 -0.334178 0.005401 -0.004938 -0.002245 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 4 energy= -156.314170 - string: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 551.7 - Time prior to 1st pass: 551.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.946D+05 #integrals = 8.818D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2230463602 -2.76D+02 9.73D-04 9.10D-04 552.2 - d= 0,ls=0.0,diis 2 -156.2232686026 -2.22D-04 3.67D-04 4.33D-05 552.5 - d= 0,ls=0.0,diis 3 -156.2232528797 1.57D-05 2.47D-04 1.60D-04 552.8 - d= 0,ls=0.0,diis 4 -156.2232764787 -2.36D-05 4.50D-05 5.32D-06 553.1 - d= 0,ls=0.0,diis 5 -156.2232772615 -7.83D-07 1.39D-05 3.02D-07 553.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2232773023 -4.08D-08 3.86D-06 3.20D-08 553.7 - d= 0,ls=0.0,diis 7 -156.2232773072 -4.91D-09 1.58D-06 1.12D-09 554.0 - - - Total DFT energy = -156.223277307166 - One electron energy = -446.084230709684 - Coulomb energy = 194.206480869648 - Exchange-Corr. energy = -24.522347446396 - Nuclear repulsion energy = 120.176819979267 - - Numeric. integr. density = 31.999996270155 - - Total iterative time = 2.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008963D+01 - MO Center= 4.8D-02, 1.5D+00, -1.2D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985557 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.395136D-01 - MO Center= 1.1D-01, 5.4D-02, -5.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.450815 2 C s 30 0.180193 6 C s - 6 0.178165 1 C s 10 -0.174267 2 C s - 11 0.164770 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.021777D-01 - MO Center= -7.9D-01, -4.5D-01, 1.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.569798 1 C s 30 -0.201870 6 C s - 1 -0.187665 1 C s 2 0.178155 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.656052D-01 - MO Center= 4.4D-01, 4.2D-01, 5.7D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.406891 10 C s 30 0.401783 6 C s - 13 -0.200794 2 C py 41 -0.161628 10 C s - 40 0.157452 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.318111D-01 - MO Center= 4.7D-01, 1.0D-01, 8.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.461356 2 C s 30 -0.330361 6 C s - 45 -0.294592 10 C s 6 -0.165108 1 C s - 27 -0.155740 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.751822D-01 - MO Center= -1.2D-01, -1.2D-01, -6.9D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.176013 2 C px 42 0.171458 10 C px - 15 -0.162334 2 C s 3 -0.153554 1 C px - 16 0.150804 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.482780D-01 - MO Center= -5.7D-02, 1.5D-01, 1.3D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.207268 2 C py 43 -0.203886 10 C py - 45 -0.193337 10 C s 27 0.190882 6 C px - 4 0.181832 1 C py 17 0.172729 2 C py - 3 -0.154398 1 C px - - Vector 11 Occ=2.000000D+00 E=-4.311129D-01 - MO Center= -6.3D-01, -2.4D-01, 3.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.284361 1 C pz 9 0.222653 1 C pz - 19 -0.156608 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.834184D-01 - MO Center= -5.1D-01, 4.0D-02, 5.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.235851 10 C py 13 0.221377 2 C py - 4 -0.191956 1 C py 21 -0.170798 4 H s - 22 -0.168651 4 H s 8 -0.153824 1 C py - - Vector 13 Occ=2.000000D+00 E=-3.752683D-01 - MO Center= 5.6D-02, 1.3D-01, 1.6D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.241094 10 C px 4 0.193626 1 C py - 46 0.174252 10 C px 28 -0.168043 6 C py - 8 0.155485 1 C py 51 0.153494 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.583598D-01 - MO Center= 2.1D-01, -9.4D-02, 1.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.217807 1 C px 7 0.169981 1 C px - 37 0.168543 8 H s 28 0.162281 6 C py - 12 -0.160352 2 C px 13 -0.156265 2 C py - 36 0.153107 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.392248D-01 - MO Center= 9.6D-02, -8.1D-02, -6.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.228911 2 C px 39 -0.196068 9 H s - 14 0.181681 2 C pz 27 -0.178891 6 C px - 16 0.171028 2 C px 28 0.164717 6 C py - 18 0.158579 2 C pz 5 -0.154009 1 C pz - - Vector 16 Occ=2.000000D+00 E=-1.719945D-01 - MO Center= 5.4D-01, 4.2D-01, -1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.432394 10 C pz 33 -0.389717 6 C pz - 44 0.339169 10 C pz 29 -0.283841 6 C pz - 18 0.185125 2 C pz 39 0.176508 9 H s - 30 0.161792 6 C s - - Vector 17 Occ=0.000000D+00 E= 2.567206D-03 - MO Center= 6.6D-01, -7.8D-03, -4.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.736410 9 H s 30 -0.623399 6 C s - 33 0.492183 6 C pz 48 0.396264 10 C pz - 45 -0.305272 10 C s 29 0.283678 6 C pz - 35 0.260081 7 H s 44 0.244479 10 C pz - 38 0.217543 9 H s 18 -0.173198 2 C pz - - Vector 18 Occ=0.000000D+00 E= 3.484316D-02 - MO Center= 1.3D-02, 1.2D-01, -4.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.925389 9 H s 18 0.769195 2 C pz - 20 0.529736 3 H s 14 0.381338 2 C pz - 48 -0.369320 10 C pz 15 -0.349639 2 C s - 6 -0.256006 1 C s 9 0.194278 1 C pz - 44 -0.165826 10 C pz - - Vector 19 Occ=0.000000D+00 E= 1.279842D-01 - MO Center= -3.2D-01, -1.4D-01, 2.9D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.394910 1 C s 24 -0.858219 5 H s - 22 -0.847686 4 H s 37 -0.666001 8 H s - 52 -0.657026 12 H s 45 0.602563 10 C s - 30 0.573363 6 C s 47 0.486967 10 C py - 35 -0.477157 7 H s 31 0.471222 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.603984D-01 - MO Center= -1.4D-01, -8.1D-01, 4.5D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.000146 7 H s 24 0.977864 5 H s - 8 0.883322 1 C py 22 -0.886173 4 H s - 32 0.759738 6 C py 37 -0.721851 8 H s - 33 -0.380912 6 C pz 6 0.338928 1 C s - 15 -0.276527 2 C s 9 -0.257350 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.649644D-01 - MO Center= -3.4D-01, 4.0D-01, 2.1D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.948093 11 H s 52 -0.821768 12 H s - 7 0.815508 1 C px 22 0.761135 4 H s - 46 0.749664 10 C px 24 -0.600137 5 H s - 35 0.525754 7 H s 6 0.456781 1 C s - 15 -0.417254 2 C s 16 0.401323 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.771148D-01 - MO Center= -3.1D-01, -3.3D-01, -1.4D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.736831 1 C s 20 -1.159959 3 H s - 30 -0.815720 6 C s 37 0.690740 8 H s - 52 0.688804 12 H s 45 -0.673383 10 C s - 24 -0.668467 5 H s 35 0.553761 7 H s - 22 -0.520757 4 H s 15 -0.410766 2 C s - - Vector 23 Occ=0.000000D+00 E= 2.003646D-01 - MO Center= 6.5D-01, -1.1D-01, 1.5D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.711368 6 C s 45 -1.007793 10 C s - 37 -0.990114 8 H s 35 -0.934916 7 H s - 50 0.703775 11 H s 20 -0.681487 3 H s - 15 -0.669376 2 C s 52 0.645686 12 H s - 9 -0.586255 1 C pz 17 0.393624 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.064484D-01 - MO Center= -8.7D-01, 2.2D-01, -1.2D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.425238 10 C s 20 -1.162727 3 H s - 9 -1.060213 1 C pz 50 -0.854011 11 H s - 22 0.795007 4 H s 52 -0.710594 12 H s - 24 0.632202 5 H s 15 -0.493395 2 C s - 18 0.425841 2 C pz 39 0.380957 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.424035D-01 - MO Center= -3.5D-01, -9.7D-02, 1.7D-01, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.674472 2 C s 6 -1.054499 1 C s - 7 -1.009572 1 C px 31 0.830821 6 C px - 30 -0.822608 6 C s 45 -0.811404 10 C s - 50 0.761818 11 H s 46 0.536614 10 C px - 17 -0.516403 2 C py 24 0.396967 5 H s - - Vector 26 Occ=0.000000D+00 E= 2.450684D-01 - MO Center= 2.7D-01, 1.2D-01, 2.7D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -1.010426 8 H s 35 0.979107 7 H s - 32 0.869213 6 C py 50 -0.850953 11 H s - 8 -0.845119 1 C py 52 0.820546 12 H s - 22 0.789653 4 H s 46 -0.708869 10 C px - 24 -0.697201 5 H s 15 0.668933 2 C s - - Vector 27 Occ=0.000000D+00 E= 3.476833D-01 - MO Center= 3.4D-01, 1.7D-01, 6.8D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.322515 2 C px 30 -1.372071 6 C s - 46 -1.327295 10 C px 32 -1.198771 6 C py - 15 1.156684 2 C s 31 1.042410 6 C px - 52 1.014945 12 H s 50 -0.985182 11 H s - 6 0.944112 1 C s 7 0.855177 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.015262D-01 - MO Center= 1.5D-01, 9.4D-01, -4.4D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.831628 2 C py 45 -2.419288 10 C s - 47 2.374207 10 C py 15 1.539677 2 C s - 31 -1.188102 6 C px 37 0.755417 8 H s - 7 0.704537 1 C px 30 0.701455 6 C s - 52 -0.503447 12 H s 22 0.485686 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.466505D-01 - MO Center= -2.1D-01, -4.0D-01, 5.1D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.557541 1 C py 31 0.491146 6 C px - 7 -0.463725 1 C px 27 -0.420776 6 C px - 43 0.406702 10 C py 47 -0.406925 10 C py - 3 0.400721 1 C px 21 -0.376589 4 H s - 4 -0.338933 1 C py 23 0.293587 5 H s - - - center of mass - -------------- - x = -0.00694513 y = 0.08307722 z = 0.08426070 - - moments of inertia (a.u.) - ------------------ - 196.475191632720 -10.989343735443 5.961702391822 - -10.989343735443 213.396311197963 19.790349300527 - 5.961702391822 19.790349300527 381.227953868095 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.258119 0.264254 0.264254 -0.786627 - 1 0 1 0 -0.235252 -1.091257 -1.091257 1.947262 - 1 0 0 1 -0.020372 -1.213178 -1.213178 2.405983 - - 2 2 0 0 -19.409649 -74.198764 -74.198764 128.987879 - 2 1 1 0 0.820280 -3.792388 -3.792388 8.405057 - 2 1 0 1 0.170622 1.973549 1.973549 -3.776477 - 2 0 2 0 -20.637319 -68.435398 -68.435398 116.233477 - 2 0 1 1 -0.589368 5.913904 5.913904 -12.417175 - 2 0 0 2 -20.874581 -17.173471 -17.173471 13.472361 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.433300 -1.290620 0.287184 0.001559 -0.003213 -0.002254 - 2 C 0.027430 0.220272 0.185169 0.010701 -0.019092 -0.008551 - 3 H -2.977474 -1.945143 -1.607179 -0.001282 -0.000849 -0.001942 - 4 H -3.937273 -0.080854 1.005309 0.003186 0.000158 -0.001141 - 5 H -2.259014 -2.966829 1.491731 -0.001200 -0.002669 -0.001087 - 6 C 2.382026 -1.252352 0.145823 0.002898 -0.003496 0.023148 - 7 H 2.410509 -3.009310 1.269141 0.003346 -0.000555 0.022923 - 8 H 4.100940 -0.134911 0.279957 0.001255 0.000262 -0.000080 - 9 H 1.061217 -0.192978 -2.158587 -0.037056 0.048173 -0.018508 - 10 C 0.091611 2.775413 -0.231976 0.004849 -0.006123 -0.022338 - 11 H -1.536009 3.907722 0.164448 0.008221 -0.007188 0.010229 - 12 H 1.943875 3.653285 -0.356033 0.003523 -0.005408 -0.000398 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 5 energy= -156.223277 - string: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 554.7 - Time prior to 1st pass: 554.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.945D+05 #integrals = 8.833D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2220273318 -2.76D+02 9.26D-04 8.26D-04 555.4 - d= 0,ls=0.0,diis 2 -156.2222246259 -1.97D-04 3.71D-04 4.36D-05 555.7 - d= 0,ls=0.0,diis 3 -156.2222061880 1.84D-05 2.55D-04 1.76D-04 556.0 - d= 0,ls=0.0,diis 4 -156.2222323406 -2.62D-05 4.18D-05 4.54D-06 556.3 - d= 0,ls=0.0,diis 5 -156.2222330197 -6.79D-07 1.22D-05 2.35D-07 556.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2222330504 -3.07D-08 3.51D-06 2.67D-08 556.9 - d= 0,ls=0.0,diis 7 -156.2222330545 -4.09D-09 1.37D-06 9.10D-10 557.2 - - - Total DFT energy = -156.222233054485 - One electron energy = -446.047926157325 - Coulomb energy = 194.187504649831 - Exchange-Corr. energy = -24.522250819574 - Nuclear repulsion energy = 120.160439272583 - - Numeric. integr. density = 31.999991892411 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.008993D+01 - MO Center= 1.3D+00, -6.6D-01, 2.3D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985559 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.397228D-01 - MO Center= 9.0D-02, 9.1D-02, -5.8D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.452265 2 C s 6 0.178199 1 C s - 45 0.178694 10 C s 10 -0.174418 2 C s - 11 0.164812 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.022706D-01 - MO Center= -8.3D-01, -3.9D-01, 9.0D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.569763 1 C s 45 -0.200403 10 C s - 1 -0.187724 1 C s 2 0.178238 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.654672D-01 - MO Center= 5.5D-01, 2.2D-01, 9.0D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.406612 6 C s 45 -0.401398 10 C s - 13 -0.175530 2 C py 26 0.161470 6 C s - 25 -0.157321 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.321287D-01 - MO Center= 3.0D-01, 4.0D-01, 3.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.460845 2 C s 45 -0.331196 10 C s - 30 -0.295566 6 C s 43 -0.180872 10 C py - 6 -0.164438 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.752981D-01 - MO Center= -1.8D-01, -1.1D-02, -2.5D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.187336 1 C px 15 0.163598 2 C s - - Vector 10 Occ=2.000000D+00 E=-4.483012D-01 - MO Center= 6.0D-02, -5.5D-02, 1.6D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.218829 1 C py 27 0.201737 6 C px - 30 0.193049 6 C s 42 -0.164064 10 C px - 8 0.154234 1 C py - - Vector 11 Occ=2.000000D+00 E=-4.312323D-01 - MO Center= -5.6D-01, -3.7D-01, 6.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.261938 1 C pz 9 0.205984 1 C pz - 28 0.177414 6 C py 19 -0.156834 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.831902D-01 - MO Center= -2.5D-01, -4.0D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.192254 1 C pz 28 -0.180891 6 C py - 23 0.171062 5 H s 24 0.169090 5 H s - 27 0.167565 6 C px 43 -0.158950 10 C py - 9 0.157614 1 C pz 12 -0.156592 2 C px - - Vector 13 Occ=2.000000D+00 E=-3.753660D-01 - MO Center= 1.1D-01, 7.0D-02, 1.7D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.224086 10 C px 4 0.198709 1 C py - 28 -0.195367 6 C py 46 0.165515 10 C px - 8 0.159473 1 C py 36 -0.152284 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.586004D-01 - MO Center= -2.3D-03, 2.8D-01, 4.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.229459 2 C px 3 0.224734 1 C px - 42 0.204278 10 C px 7 0.178019 1 C px - 27 0.173491 6 C px 52 0.165493 12 H s - 46 0.161949 10 C px 16 -0.151780 2 C px - 51 0.150571 12 H s - - Vector 15 Occ=2.000000D+00 E=-3.397518D-01 - MO Center= -3.2D-02, 1.3D-01, -1.0D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.251810 2 C py 43 -0.205112 10 C py - 39 -0.195597 9 H s 17 0.190339 2 C py - 44 0.160306 10 C pz 29 0.154001 6 C pz - 20 0.150967 3 H s - - Vector 16 Occ=2.000000D+00 E=-1.709862D-01 - MO Center= 6.4D-01, 2.6D-01, -1.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.411877 6 C pz 48 -0.407444 10 C pz - 29 0.316193 6 C pz 44 -0.310100 10 C pz - 18 0.201068 2 C pz 39 0.173236 9 H s - 45 0.160487 10 C s 32 0.153101 6 C py - - Vector 17 Occ=0.000000D+00 E= 1.090737D-03 - MO Center= 3.8D-01, 4.8D-01, -5.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.730815 9 H s 45 -0.614832 10 C s - 48 0.490567 10 C pz 33 0.391090 6 C pz - 30 -0.306377 6 C s 44 0.281937 10 C pz - 50 0.254265 11 H s 29 0.248837 6 C pz - 38 0.218147 9 H s 18 -0.160279 2 C pz - - Vector 18 Occ=0.000000D+00 E= 3.528578D-02 - MO Center= 1.5D-01, -1.3D-01, -4.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.932784 9 H s 18 0.777230 2 C pz - 20 0.531479 3 H s 14 0.380149 2 C pz - 15 -0.359413 2 C s 33 -0.348724 6 C pz - 6 -0.256552 1 C s 9 0.202480 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.279018D-01 - MO Center= -3.5D-01, -1.0D-01, 2.8D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.394222 1 C s 22 -0.855540 4 H s - 24 -0.852549 5 H s 52 -0.663796 12 H s - 37 -0.655344 8 H s 30 0.602673 6 C s - 45 0.575365 10 C s 47 0.517208 10 C py - 50 -0.479801 11 H s 35 -0.470672 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.606262D-01 - MO Center= -8.6D-01, 3.8D-01, 2.6D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.997245 4 H s 50 0.984205 11 H s - 24 -0.896180 5 H s 46 0.770652 10 C px - 52 -0.718102 12 H s 7 0.696176 1 C px - 8 -0.642163 1 C py 6 0.320938 1 C s - 47 -0.315534 10 C py 15 -0.272327 2 C s - - Vector 21 Occ=0.000000D+00 E= 1.648994D-01 - MO Center= 1.2D-01, -3.7D-01, 3.4D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.954162 7 H s 37 -0.815556 8 H s - 8 0.793918 1 C py 24 0.735692 5 H s - 32 0.672803 6 C py 22 -0.592975 4 H s - 50 0.544691 11 H s 6 0.492022 1 C s - 15 -0.432150 2 C s 52 -0.411040 12 H s - - Vector 22 Occ=0.000000D+00 E= 1.770934D-01 - MO Center= -4.3D-01, -1.1D-01, -1.8D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.736996 1 C s 20 -1.161021 3 H s - 45 -0.806279 10 C s 37 0.701778 8 H s - 52 0.687348 12 H s 30 -0.679049 6 C s - 22 -0.653160 4 H s 50 0.550550 11 H s - 24 -0.536924 5 H s 15 -0.416030 2 C s - - Vector 23 Occ=0.000000D+00 E= 2.006790D-01 - MO Center= 2.3D-01, 6.9D-01, 3.1D-02, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.720972 10 C s 30 -1.031766 6 C s - 52 -0.996131 12 H s 50 -0.942635 11 H s - 35 0.714519 7 H s 20 -0.657234 3 H s - 37 0.660041 8 H s 15 -0.650029 2 C s - 9 -0.583730 1 C pz 17 -0.411953 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.062901D-01 - MO Center= -3.1D-01, -8.4D-01, 4.2D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.408332 6 C s 20 -1.176818 3 H s - 9 -1.086292 1 C pz 35 -0.840233 7 H s - 24 0.801402 5 H s 37 -0.696449 8 H s - 22 0.634921 4 H s 15 -0.513599 2 C s - 39 0.391945 9 H s 18 0.377698 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.421301D-01 - MO Center= -3.0D-01, -1.7D-01, 1.9D-01, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.667246 2 C s 6 -1.047830 1 C s - 45 -0.828440 10 C s 7 -0.805842 1 C px - 30 -0.809143 6 C s 47 0.808150 10 C py - 35 0.767498 7 H s 8 -0.737282 1 C py - 31 0.588834 6 C px 16 -0.576355 2 C px - - Vector 26 Occ=0.000000D+00 E= 2.453670D-01 - MO Center= 1.8D-01, 2.9D-01, 2.5D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.016814 12 H s 46 0.995521 10 C px - 50 0.988348 11 H s 35 -0.844662 7 H s - 37 0.819843 8 H s 24 0.783477 5 H s - 7 -0.711847 1 C px 32 -0.712233 6 C py - 22 -0.694719 4 H s 15 0.688477 2 C s - - Vector 27 Occ=0.000000D+00 E= 3.478111D-01 - MO Center= 2.9D-01, 2.6D-01, 5.3D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.733056 2 C py 16 1.553336 2 C px - 47 1.493035 10 C py 32 -1.421118 6 C py - 45 -1.371145 10 C s 15 1.168365 2 C s - 7 1.139485 1 C px 37 1.009176 8 H s - 35 -0.983104 7 H s 6 0.940185 1 C s - - Vector 28 Occ=0.000000D+00 E= 4.012744D-01 - MO Center= 8.5D-01, -3.0D-01, 1.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.397700 6 C s 16 2.233260 2 C px - 31 2.212476 6 C px 17 -1.771110 2 C py - 15 1.509876 2 C s 32 -0.948859 6 C py - 47 -0.896426 10 C py 8 0.835369 1 C py - 46 -0.800086 10 C px 52 0.758832 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.465885D-01 - MO Center= -4.7D-01, 5.7D-02, -2.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.631742 1 C py 46 -0.493609 10 C px - 4 -0.483072 1 C py 31 0.412746 6 C px - 27 -0.388649 6 C px 42 0.386242 10 C px - 23 0.378526 5 H s 9 -0.316136 1 C pz - 21 -0.290868 4 H s 47 -0.275278 10 C py - - - center of mass - -------------- - x = 0.01649158 y = 0.04223470 z = 0.09087704 - - moments of inertia (a.u.) - ------------------ - 197.077544333367 -12.707991403962 -3.043470261439 - -12.707991403962 218.183017783345 35.123532938754 - -3.043470261439 35.123532938754 376.257752924799 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.331463 -0.004433 -0.004433 -0.322598 - 1 0 1 0 -0.113957 -0.625012 -0.625012 1.136067 - 1 0 0 1 -0.043614 -1.291488 -1.291488 2.539363 - - 2 2 0 0 -19.455436 -73.995433 -73.995433 128.535429 - 2 1 1 0 0.752567 -4.393574 -4.393574 9.539715 - 2 1 0 1 -0.411385 -0.858465 -0.858465 1.305546 - 2 0 2 0 -20.270539 -67.021316 -67.021316 113.772092 - 2 0 1 1 0.377179 10.756713 10.756713 -21.136248 - 2 0 0 2 -21.198241 -18.805193 -18.805193 16.412144 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.429547 -1.297956 0.287901 -0.001683 0.002158 -0.002987 - 2 C 0.135436 0.031801 0.211569 -0.009461 0.016051 -0.013757 - 3 H -3.004643 -1.897468 -1.614878 -0.000968 -0.001039 -0.001772 - 4 H -3.918415 -0.057889 1.019364 -0.002658 -0.000099 -0.001560 - 5 H -2.287378 -2.975450 1.474175 0.001781 0.002240 -0.001497 - 6 C 2.383544 -1.241167 0.434816 0.000459 0.001456 -0.023222 - 7 H 2.439152 -3.055338 1.328166 -0.003045 0.012510 0.007087 - 8 H 4.101485 -0.127949 0.271393 -0.002686 0.005487 -0.002255 - 9 H 0.658317 0.511156 -2.273066 0.023571 -0.057007 -0.001058 - 10 C 0.120489 2.712735 -0.508357 -0.004634 0.009595 0.020332 - 11 H -1.506262 3.846944 0.126144 -0.001403 0.008025 0.020889 - 12 H 1.935607 3.659587 -0.347502 0.000727 0.000623 -0.000200 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 6 energy= -156.222233 - string: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 557.8 - Time prior to 1st pass: 557.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.947D+05 #integrals = 8.862D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3126209681 -2.77D+02 9.94D-04 1.70D-03 558.6 - d= 0,ls=0.0,diis 2 -156.3129330737 -3.12D-04 4.69D-04 2.91D-04 558.9 - d= 0,ls=0.0,diis 3 -156.3129447944 -1.17D-05 2.24D-04 2.12D-04 559.2 - d= 0,ls=0.0,diis 4 -156.3129711794 -2.64D-05 5.35D-05 1.04D-05 559.5 - d= 0,ls=0.0,diis 5 -156.3129724498 -1.27D-06 1.68D-05 8.21D-07 559.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3129725636 -1.14D-07 3.26D-06 1.57D-08 560.1 - d= 0,ls=0.0,diis 7 -156.3129725660 -2.36D-09 1.28D-06 1.30D-09 560.4 - - - Total DFT energy = -156.312972565971 - One electron energy = -447.203781301657 - Coulomb energy = 194.845674237835 - Exchange-Corr. energy = -24.581358447115 - Nuclear repulsion energy = 120.626492944966 - - Numeric. integr. density = 32.000028075654 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009213D+01 - MO Center= 1.2D+00, -6.3D-01, 3.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985424 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.235741D-01 - MO Center= 7.8D-02, 1.1D-01, -7.0D-03, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.371950 2 C s 45 0.250803 10 C s - 6 0.191162 1 C s 10 -0.164922 2 C s - 11 0.163764 2 C s 30 0.161182 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.964832D-01 - MO Center= -8.0D-01, -2.7D-01, 6.0D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.561849 1 C s 45 -0.290788 10 C s - 1 -0.183667 1 C s 2 0.173687 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.734573D-01 - MO Center= 5.7D-01, 1.2D-01, 7.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.420674 6 C s 45 -0.401118 10 C s - 26 0.170518 6 C s 25 -0.164091 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.182773D-01 - MO Center= 2.9D-01, 1.8D-01, 8.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.473250 2 C s 30 -0.274403 6 C s - 45 -0.260361 10 C s 43 -0.185415 10 C py - 6 -0.181630 1 C s 27 -0.163739 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.679670D-01 - MO Center= -7.2D-02, 3.1D-01, -8.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.174664 10 C py 49 0.150095 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.452634D-01 - MO Center= 1.6D-01, -1.0D-01, 1.7D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.210848 1 C py 12 -0.195965 2 C px - 42 -0.191011 10 C px 27 0.184485 6 C px - 30 0.173738 6 C s - - Vector 11 Occ=2.000000D+00 E=-4.324119D-01 - MO Center= -7.7D-02, -2.2D-01, 7.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.225083 6 C py 44 0.159750 10 C pz - 21 0.153303 4 H s 32 0.153188 6 C py - - Vector 12 Occ=2.000000D+00 E=-3.933566D-01 - MO Center= -8.3D-01, -3.2D-01, -1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.315957 1 C pz 9 0.252358 1 C pz - 19 -0.210492 3 H s 20 -0.197631 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.738720D-01 - MO Center= -1.6D-01, -3.0D-01, 2.5D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.209923 6 C px 3 0.202340 1 C px - 4 -0.196975 1 C py 21 -0.183255 4 H s - 22 -0.179965 4 H s 36 0.171767 8 H s - 37 0.168271 8 H s 8 -0.160473 1 C py - 7 0.157040 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.526937D-01 - MO Center= -8.8D-02, 6.3D-01, -3.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.263628 10 C px 12 -0.235285 2 C px - 46 0.212803 10 C px 52 0.213302 12 H s - 3 0.196020 1 C px 51 0.195700 12 H s - 7 0.154340 1 C px 50 -0.150374 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.224146D-01 - MO Center= 1.3D-01, 2.6D-01, -3.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.297696 2 C py 17 0.221282 2 C py - 44 0.220293 10 C pz 43 -0.207472 10 C py - 48 0.183774 10 C pz 47 -0.154792 10 C py - 39 -0.153855 9 H s - - Vector 16 Occ=2.000000D+00 E=-2.220658D-01 - MO Center= 6.1D-01, -1.5D-01, 7.5D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.360200 6 C pz 18 0.327843 2 C pz - 29 0.324436 6 C pz 14 0.285698 2 C pz - 48 -0.195726 10 C pz 44 -0.190622 10 C pz - 39 0.162287 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.234149D-02 - MO Center= 4.0D-01, -3.0D-01, 1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.647535 2 C pz 33 -0.577179 6 C pz - 20 0.446545 3 H s 14 0.368836 2 C pz - 39 0.357559 9 H s 29 -0.289343 6 C pz - 6 -0.196295 1 C s 32 -0.196475 6 C py - 9 0.173282 1 C pz 52 -0.152745 12 H s - - Vector 18 Occ=0.000000D+00 E= 9.554107D-02 - MO Center= -2.7D-01, 7.8D-01, -5.3D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.199624 10 C s 39 -1.012757 9 H s - 6 0.763740 1 C s 50 -0.716559 11 H s - 22 -0.551534 4 H s 48 -0.457512 10 C pz - 20 -0.435810 3 H s 30 0.373349 6 C s - 7 -0.358024 1 C px 15 0.358649 2 C s - - Vector 19 Occ=0.000000D+00 E= 1.417934D-01 - MO Center= 2.2D-01, 2.4D-02, 8.6D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.092839 1 C s 24 -0.988553 5 H s - 52 -0.887581 12 H s 37 -0.713866 8 H s - 30 0.609306 6 C s 39 0.591775 9 H s - 46 0.557644 10 C px 31 0.491287 6 C px - 35 -0.433092 7 H s 48 0.398273 10 C pz - - Vector 20 Occ=0.000000D+00 E= 1.659819D-01 - MO Center= 1.3D-01, 4.0D-01, 2.6D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.902539 11 H s 35 0.860079 7 H s - 46 0.749270 10 C px 52 -0.734118 12 H s - 39 -0.689550 9 H s 48 -0.558015 10 C pz - 7 0.534958 1 C px 32 0.524934 6 C py - 22 0.520907 4 H s 37 -0.512137 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.701719D-01 - MO Center= -5.4D-01, -2.8D-01, 2.3D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.133971 4 H s 8 -0.937380 1 C py - 24 -0.857151 5 H s 37 0.778530 8 H s - 39 -0.594821 9 H s 45 0.570131 10 C s - 32 -0.505251 6 C py 35 -0.498436 7 H s - 47 -0.479853 10 C py 6 -0.312709 1 C s - - Vector 22 Occ=0.000000D+00 E= 1.788950D-01 - MO Center= -7.0D-01, -1.8D-01, -1.6D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.755558 1 C s 20 -1.182772 3 H s - 45 -0.779236 10 C s 22 -0.774624 4 H s - 30 -0.689548 6 C s 50 0.689867 11 H s - 37 0.584199 8 H s 52 0.470869 12 H s - 35 0.468081 7 H s 24 -0.446946 5 H s - - Vector 23 Occ=0.000000D+00 E= 2.005688D-01 - MO Center= 8.3D-01, 5.8D-01, 1.6D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.453157 10 C s 30 1.435899 6 C s - 52 1.063641 12 H s 35 -0.947443 7 H s - 37 -0.852351 8 H s 50 0.831905 11 H s - 48 -0.571528 10 C pz 17 0.474729 2 C py - 15 0.380295 2 C s 47 -0.306602 10 C py - - Vector 24 Occ=0.000000D+00 E= 2.096083D-01 - MO Center= -1.0D+00, -5.3D-01, -1.8D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.314402 3 H s 9 1.206114 1 C pz - 24 -0.873173 5 H s 22 -0.698265 4 H s - 30 -0.692319 6 C s 39 -0.582640 9 H s - 15 0.529415 2 C s 50 0.512287 11 H s - 18 -0.400157 2 C pz 35 0.401714 7 H s - - Vector 25 Occ=0.000000D+00 E= 2.359471D-01 - MO Center= 2.0D-02, -1.3D-01, 2.8D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.026786 7 H s 24 -0.907803 5 H s - 22 0.829200 4 H s 50 -0.801862 11 H s - 46 -0.776032 10 C px 8 -0.758126 1 C py - 52 0.735204 12 H s 45 -0.652104 10 C s - 32 0.602732 6 C py 37 -0.604374 8 H s - - Vector 26 Occ=0.000000D+00 E= 2.563200D-01 - MO Center= -4.6D-01, 5.5D-03, 3.6D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.796713 2 C s 6 -1.218781 1 C s - 7 -1.097863 1 C px 47 0.960127 10 C py - 45 -0.888217 10 C s 16 -0.717102 2 C px - 30 -0.672277 6 C s 8 -0.486089 1 C py - 52 -0.457209 12 H s 46 0.447792 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.387047D-01 - MO Center= 3.5D-01, 8.7D-02, 2.9D-02, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.810712 2 C py 32 -1.339371 6 C py - 45 -1.327079 10 C s 47 1.328509 10 C py - 16 1.264412 2 C px 37 1.204067 8 H s - 7 1.161684 1 C px 35 -1.041400 7 H s - 6 1.027103 1 C s 31 -0.522775 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.088503D-01 - MO Center= 1.0D+00, -4.8D-01, 2.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.935315 6 C s 16 2.669784 2 C px - 31 2.402644 6 C px 15 2.283099 2 C s - 17 -1.375135 2 C py 32 -1.250305 6 C py - 8 0.866749 1 C py 46 -0.745943 10 C px - 52 0.577590 12 H s 6 0.533447 1 C s - - Vector 29 Occ=0.000000D+00 E= 6.492549D-01 - MO Center= -5.6D-01, 2.7D-01, -1.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.612645 1 C py 47 -0.549621 10 C py - 4 -0.490406 1 C py 46 -0.450952 10 C px - 42 0.411303 10 C px 23 0.353962 5 H s - 27 -0.324482 6 C px 51 0.325101 12 H s - 15 -0.322362 2 C s 9 -0.316880 1 C pz - - - center of mass - -------------- - x = 0.01628395 y = 0.02604744 z = 0.10973257 - - moments of inertia (a.u.) - ------------------ - 194.786545649724 -14.949913729053 -7.680367705891 - -14.949913729053 222.789214941210 44.685835104960 - -7.680367705891 44.685835104960 365.893536507508 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.211043 0.127879 0.127879 -0.466801 - 1 0 1 0 0.007021 -0.515488 -0.515488 1.037998 - 1 0 0 1 -0.071836 -1.471921 -1.471921 2.872007 - - 2 2 0 0 -19.199713 -73.310030 -73.310030 127.420347 - 2 1 1 0 0.423788 -5.163643 -5.163643 10.751074 - 2 1 0 1 -0.291969 -2.191797 -2.191797 4.091625 - 2 0 2 0 -19.489029 -64.626540 -64.626540 109.764051 - 2 0 1 1 0.252975 13.673295 13.673295 -27.093616 - 2 0 0 2 -21.155589 -20.623050 -20.623050 20.090511 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.427028 -1.293145 0.290702 -0.001887 0.003127 -0.006625 - 2 C 0.145352 -0.025069 0.375879 -0.003545 0.008934 -0.022964 - 3 H -3.005953 -1.783324 -1.656728 -0.005317 -0.002664 -0.003121 - 4 H -3.914394 -0.064798 1.052308 -0.002121 0.001244 -0.002495 - 5 H -2.318413 -3.027677 1.383545 0.005309 0.005880 -0.002299 - 6 C 2.362136 -1.199204 0.580638 0.001483 0.001275 -0.020169 - 7 H 2.461325 -3.083358 1.315057 -0.005726 0.011963 0.004290 - 8 H 4.084166 -0.107917 0.285844 -0.000976 0.006342 -0.004137 - 9 H 0.356617 1.282503 -2.460604 0.022335 -0.069667 0.017177 - 10 C 0.151920 2.586991 -0.700035 -0.005964 0.014162 0.009322 - 11 H -1.438838 3.774733 0.042158 -0.004574 0.013256 0.028755 - 12 H 1.914405 3.630403 -0.372677 0.000983 0.006148 0.002268 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 7 energy= -156.312973 - string: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 561.0 - Time prior to 1st pass: 561.0 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.834D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - Grid integrated density: 31.999966489057 - Requested integration accuracy: 0.10E-05 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3581249703 -2.77D+02 6.26D-04 6.43D-04 561.7 - Grid integrated density: 31.999966472878 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -156.3582363153 -1.11D-04 1.89D-04 2.88D-05 562.0 - Grid integrated density: 31.999966480796 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -156.3582358524 4.63D-07 9.05D-05 3.66D-05 562.3 - Grid integrated density: 31.999966474962 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -156.3582404652 -4.61D-06 1.97D-05 1.33D-06 562.6 - Grid integrated density: 31.999966473086 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -156.3582406216 -1.56D-07 5.69D-06 1.18D-07 562.9 - Grid integrated density: 31.999966473195 - Requested integration accuracy: 0.10E-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3582406378 -1.61D-08 1.14D-06 1.65D-09 563.2 - Grid integrated density: 31.999966473292 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -156.3582406380 -2.54D-10 4.79D-07 1.87D-10 563.5 - - - Total DFT energy = -156.358240638013 - One electron energy = -446.486967347154 - Coulomb energy = 194.520323112079 - Exchange-Corr. energy = -24.603563229203 - Nuclear repulsion energy = 120.211966826265 - - Numeric. integr. density = 31.999966473292 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009706D+01 - MO Center= 1.2D+00, -6.1D-01, 3.6D-01, r^2= 3.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985238 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.107884D-01 - MO Center= 5.3D-02, 7.9D-02, 3.2D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.339803 2 C s 45 0.253820 10 C s - 6 0.217160 1 C s 30 0.186033 6 C s - 11 0.168766 2 C s 10 -0.162675 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.920588D-01 - MO Center= -7.4D-01, -1.1D-01, 6.5D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.538936 1 C s 45 -0.353520 10 C s - 1 -0.176236 1 C s 2 0.166695 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.769986D-01 - MO Center= 5.0D-01, 1.3D-01, 5.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.413150 6 C s 45 -0.395089 10 C s - 26 0.170340 6 C s 25 -0.162760 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.162272D-01 - MO Center= 3.4D-01, -8.2D-02, 1.3D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.477041 2 C s 30 -0.279189 6 C s - 45 -0.210719 10 C s 6 -0.186656 1 C s - 27 -0.183914 6 C px 43 -0.159312 10 C py - 3 0.150129 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.539756D-01 - MO Center= 1.8D-01, 6.9D-02, 8.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.208954 6 C py 43 -0.165632 10 C py - - Vector 10 Occ=2.000000D+00 E=-4.444594D-01 - MO Center= 1.7D-01, -7.8D-03, 9.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.188600 1 C py 12 -0.189089 2 C px - 27 0.181728 6 C px 42 -0.179645 10 C px - 51 -0.150638 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.384105D-01 - MO Center= -3.0D-01, 2.7D-01, -1.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.239644 10 C pz 38 -0.171399 9 H s - 48 0.167078 10 C pz 39 -0.152464 9 H s - 4 0.150012 1 C py - - Vector 12 Occ=2.000000D+00 E=-3.895110D-01 - MO Center= -9.9D-01, -5.0D-02, -2.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.317479 1 C pz 9 0.253204 1 C pz - 19 -0.212336 3 H s 20 -0.199441 3 H s - 44 -0.176889 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.722928D-01 - MO Center= -3.4D-01, -4.2D-01, 2.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.216679 1 C py 27 0.210549 6 C px - 3 0.198774 1 C px 23 0.177524 5 H s - 8 -0.176214 1 C py 21 -0.165838 4 H s - 22 -0.163741 4 H s 24 0.163237 5 H s - 36 0.155246 8 H s 37 0.154427 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.562232D-01 - MO Center= 2.4D-02, 7.7D-01, -1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.281582 10 C px 12 -0.238771 2 C px - 46 0.232372 10 C px 52 0.202496 12 H s - 51 0.196248 12 H s 3 0.181675 1 C px - 27 0.155951 6 C px 50 -0.152856 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.296302D-01 - MO Center= 2.1D-01, 3.1D-02, 6.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.288977 2 C py 43 -0.237379 10 C py - 17 0.201519 2 C py 47 -0.181200 10 C py - 28 -0.172852 6 C py 44 0.173293 10 C pz - 35 0.171094 7 H s 4 -0.162107 1 C py - 34 0.151382 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.374617D-01 - MO Center= 5.6D-01, -2.5D-01, 1.8D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.361380 6 C pz 29 0.333569 6 C pz - 18 0.317635 2 C pz 14 0.300135 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.532965D-02 - MO Center= 4.3D-01, -2.6D-01, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.601236 6 C pz 18 0.594493 2 C pz - 20 0.406279 3 H s 14 0.359038 2 C pz - 39 0.334309 9 H s 29 -0.311293 6 C pz - 32 -0.200984 6 C py 17 0.177128 2 C py - 6 -0.161617 1 C s 9 0.157094 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.152294D-01 - MO Center= -3.7D-01, 3.5D-01, -1.6D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.207811 10 C s 6 1.196706 1 C s - 22 -0.708898 4 H s 39 -0.700117 9 H s - 50 -0.674113 11 H s 20 -0.586636 3 H s - 30 0.587025 6 C s 52 -0.579259 12 H s - 24 -0.567764 5 H s 37 -0.527667 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.538984D-01 - MO Center= 7.8D-02, 4.5D-01, -4.7D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.901986 12 H s 24 0.802773 5 H s - 46 -0.795232 10 C px 50 -0.668171 11 H s - 39 -0.664765 9 H s 37 0.651438 8 H s - 30 -0.506190 6 C s 8 0.477556 1 C py - 22 -0.478887 4 H s 31 -0.459386 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.693784D-01 - MO Center= 4.1D-01, -5.4D-01, 3.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.079023 7 H s 37 -0.837624 8 H s - 24 0.814528 5 H s 32 0.765212 6 C py - 8 0.689901 1 C py 52 -0.454880 12 H s - 50 0.422539 11 H s 46 0.357313 10 C px - 22 -0.348899 4 H s 33 -0.312767 6 C pz - - Vector 21 Occ=0.000000D+00 E= 1.816040D-01 - MO Center= -7.8D-01, 4.8D-01, -3.1D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.509452 1 C s 45 -1.478988 10 C s - 22 -1.179303 4 H s 39 1.120277 9 H s - 52 0.720041 12 H s 20 -0.535704 3 H s - 48 0.502855 10 C pz 7 -0.391709 1 C px - 24 -0.317193 5 H s 8 0.249547 1 C py - - Vector 22 Occ=0.000000D+00 E= 1.825710D-01 - MO Center= -3.0D-01, -1.9D-01, -1.8D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.143031 1 C s 20 -1.035590 3 H s - 30 -0.955917 6 C s 50 0.885634 11 H s - 37 0.747305 8 H s 24 -0.715512 5 H s - 35 0.536861 7 H s 9 -0.502763 1 C pz - 48 -0.481486 10 C pz 8 -0.464676 1 C py - - Vector 23 Occ=0.000000D+00 E= 2.017250D-01 - MO Center= 3.3D-01, 1.6D-02, 2.0D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.478890 6 C s 45 -1.006224 10 C s - 35 -0.929823 7 H s 37 -0.791887 8 H s - 52 0.766800 12 H s 50 0.648925 11 H s - 9 -0.636147 1 C pz 20 -0.612146 3 H s - 22 0.602988 4 H s 48 -0.528348 10 C pz - - Vector 24 Occ=0.000000D+00 E= 2.092690D-01 - MO Center= -9.2D-01, 3.5D-01, -3.7D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.126048 3 H s 9 0.978618 1 C pz - 50 0.953087 11 H s 39 -0.913294 9 H s - 48 -0.798375 10 C pz 22 -0.736081 4 H s - 45 -0.533907 10 C s 24 -0.492995 5 H s - 52 0.443804 12 H s 15 0.387557 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.341941D-01 - MO Center= 5.6D-02, -7.1D-02, 2.8D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.024754 5 H s 52 -0.911503 12 H s - 35 -0.904274 7 H s 46 0.819246 10 C px - 8 0.767246 1 C py 22 -0.733247 4 H s - 50 0.711531 11 H s 45 0.662522 10 C s - 37 0.625776 8 H s 32 -0.537688 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.589147D-01 - MO Center= -3.8D-01, 7.5D-02, -5.0D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.842369 2 C s 6 -1.138550 1 C s - 7 -1.053108 1 C px 45 -1.039164 10 C s - 47 1.028338 10 C py 30 -0.729661 6 C s - 16 -0.655902 2 C px 8 -0.492071 1 C py - 52 -0.417950 12 H s 46 0.409897 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.428770D-01 - MO Center= 2.8D-01, 6.3D-02, 4.4D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.856072 2 C py 32 -1.339944 6 C py - 16 1.294070 2 C px 47 1.261432 10 C py - 45 -1.247606 10 C s 7 1.220341 1 C px - 37 1.190798 8 H s 6 1.071113 1 C s - 35 -1.063950 7 H s 31 -0.558863 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.219777D-01 - MO Center= 1.0D+00, -4.8D-01, 2.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.953900 6 C s 16 2.704867 2 C px - 31 2.482623 6 C px 15 2.309429 2 C s - 17 -1.391771 2 C py 32 -1.266980 6 C py - 8 0.900867 1 C py 46 -0.770992 10 C px - 52 0.609193 12 H s 18 0.539030 2 C pz - - Vector 29 Occ=0.000000D+00 E= 6.518109D-01 - MO Center= -5.1D-01, 2.5D-01, -7.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.606438 1 C py 46 -0.515832 10 C px - 4 -0.484054 1 C py 47 -0.445926 10 C py - 42 0.426213 10 C px 23 0.365165 5 H s - 51 0.344831 12 H s 27 -0.337347 6 C px - 15 -0.305578 2 C s 43 0.291441 10 C py - - - center of mass - -------------- - x = 0.00219386 y = 0.04553536 z = 0.10500747 - - moments of inertia (a.u.) - ------------------ - 200.325372504973 -15.280844117377 -11.349296940172 - -15.280844117377 224.808411884788 50.419225113344 - -11.349296940172 50.419225113344 365.892528462101 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.171393 0.435650 0.435650 -1.042693 - 1 0 1 0 0.039407 -0.919349 -0.919349 1.878106 - 1 0 0 1 -0.124318 -1.352793 -1.352793 2.581267 - - 2 2 0 0 -19.095921 -72.714996 -72.714996 126.334071 - 2 1 1 0 0.316810 -5.220185 -5.220185 10.757181 - 2 1 0 1 -0.144931 -3.261228 -3.261228 6.377525 - 2 0 2 0 -19.285283 -65.500565 -65.500565 111.715848 - 2 0 1 1 -0.181620 15.528383 15.528383 -31.238386 - 2 0 0 2 -20.815754 -21.777967 -21.777967 22.740180 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.415482 -1.310100 0.295938 -0.001239 0.001837 -0.003764 - 2 C 0.142420 -0.014558 0.338955 -0.001511 0.003088 -0.001895 - 3 H -3.076896 -1.632448 -1.661898 -0.004729 -0.002039 -0.003351 - 4 H -3.862841 -0.145329 1.217973 -0.001082 0.001350 -0.002072 - 5 H -2.283682 -3.137191 1.234544 0.003357 0.003485 -0.001831 - 6 C 2.351862 -1.157702 0.673987 -0.000175 0.002403 -0.009909 - 7 H 2.459503 -3.087724 1.317968 -0.004221 0.005852 0.001427 - 8 H 4.086174 -0.094300 0.364316 -0.000753 0.004951 -0.004273 - 9 H -0.077582 1.934933 -2.724707 0.010760 -0.030690 0.007926 - 10 C 0.118384 2.593233 -0.756973 -0.001323 0.003198 0.003725 - 11 H -1.384051 3.776766 0.064205 0.001575 0.003464 0.013560 - 12 H 1.913580 3.598165 -0.542571 -0.000659 0.003100 0.000457 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 8 energy= -156.358241 - string: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 564.1 - Time prior to 1st pass: 564.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.916D+05 #integrals = 8.811D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3701422887 -2.76D+02 3.35D-04 2.28D-04 564.9 - d= 0,ls=0.0,diis 2 -156.3701852012 -4.29D-05 7.59D-05 3.61D-06 565.2 - d= 0,ls=0.0,diis 3 -156.3701854515 -2.50D-07 3.42D-05 3.21D-06 565.5 - d= 0,ls=0.0,diis 4 -156.3701858843 -4.33D-07 6.75D-06 6.11D-08 565.8 - d= 0,ls=0.0,diis 5 -156.3701858868 -2.47D-09 2.85D-06 4.94D-08 566.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3701858934 -6.62D-09 3.80D-07 1.25D-10 566.4 - d= 0,ls=0.0,diis 7 -156.3701858934 -2.11D-11 1.48D-07 2.18D-11 566.7 - - - Total DFT energy = -156.370185893450 - One electron energy = -445.456910254181 - Coulomb energy = 194.000661749168 - Exchange-Corr. energy = -24.597342389787 - Nuclear repulsion energy = 119.683405001350 - - Numeric. integr. density = 31.999988381159 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009979D+01 - MO Center= 1.2D+00, -6.1D-01, 3.6D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985143 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.058459D-01 - MO Center= 4.0D-02, 4.4D-02, 2.3D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332760 2 C s 45 0.246401 10 C s - 6 0.230188 1 C s 30 0.196109 6 C s - 11 0.171232 2 C s 10 -0.162394 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.906071D-01 - MO Center= -6.7D-01, 7.4D-02, -7.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.508661 1 C s 45 -0.408141 10 C s - 1 -0.166382 1 C s 2 0.157320 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.784550D-01 - MO Center= 4.2D-01, 3.5D-02, 6.0D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.414558 6 C s 45 -0.355433 10 C s - 6 -0.213770 1 C s 26 0.172155 6 C s - 25 -0.163658 6 C s 12 0.159024 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.181343D-01 - MO Center= 3.7D-01, -1.4D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.470104 2 C s 30 -0.281039 6 C s - 45 -0.196628 10 C s 6 -0.185788 1 C s - 27 -0.184983 6 C px 43 -0.154349 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.518359D-01 - MO Center= 3.9D-01, -1.9D-01, 1.6D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.247050 6 C py 3 -0.171639 1 C px - 34 -0.159719 7 H s 32 0.156745 6 C py - 13 0.153305 2 C py - - Vector 10 Occ=2.000000D+00 E=-4.436960D-01 - MO Center= 1.0D-01, -2.3D-02, 7.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.209988 1 C py 27 0.200553 6 C px - 12 -0.184589 2 C px 42 -0.176756 10 C px - 23 -0.151745 5 H s 8 0.150230 1 C py - - Vector 11 Occ=2.000000D+00 E=-4.345306D-01 - MO Center= -5.7D-01, 4.9D-01, -2.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.253274 10 C pz 5 0.198244 1 C pz - 48 0.184146 10 C pz 38 -0.166066 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.867165D-01 - MO Center= -9.5D-01, 2.3D-01, -2.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.293181 1 C pz 9 0.234314 1 C pz - 44 -0.224810 10 C pz 19 -0.189481 3 H s - 48 -0.180483 10 C pz 20 -0.175305 3 H s - 38 0.152636 9 H s 21 0.151144 4 H s - - Vector 13 Occ=2.000000D+00 E=-3.702843D-01 - MO Center= -3.7D-01, -4.3D-01, 2.0D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.227767 1 C py 23 -0.196032 5 H s - 27 -0.187732 6 C px 8 0.184867 1 C py - 24 -0.183866 5 H s 3 -0.177227 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.607068D-01 - MO Center= 1.0D-01, 7.1D-01, -1.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.276686 10 C px 12 -0.237181 2 C px - 46 0.230327 10 C px 51 0.178988 12 H s - 52 0.176885 12 H s 3 0.174790 1 C px - 27 0.168175 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.334923D-01 - MO Center= 2.1D-01, -6.6D-02, 8.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.266883 2 C py 43 -0.243560 10 C py - 47 -0.187701 10 C py 17 0.183946 2 C py - 3 -0.173585 1 C px 4 -0.166347 1 C py - 28 -0.166775 6 C py 35 0.163286 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.409189D-01 - MO Center= 5.4D-01, -2.5D-01, 1.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.360331 6 C pz 29 0.332630 6 C pz - 18 0.303497 2 C pz 14 0.295685 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.676729D-02 - MO Center= 4.5D-01, -2.3D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606224 6 C pz 18 0.586209 2 C pz - 14 0.356574 2 C pz 20 0.337245 3 H s - 29 -0.320752 6 C pz 39 0.295675 9 H s - 22 -0.210532 4 H s 32 -0.209426 6 C py - 50 -0.197966 11 H s 17 0.196838 2 C py - - Vector 18 Occ=0.000000D+00 E= 1.181517D-01 - MO Center= -3.2D-01, 2.3D-01, -1.0D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.244297 1 C s 45 1.209638 10 C s - 22 -0.665542 4 H s 52 -0.656048 12 H s - 24 -0.648624 5 H s 30 0.646683 6 C s - 39 -0.634582 9 H s 50 -0.635694 11 H s - 20 -0.622313 3 H s 37 -0.543087 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.559410D-01 - MO Center= -1.6D-01, 3.8D-01, -8.7D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.860283 12 H s 46 -0.820134 10 C px - 24 0.748570 5 H s 50 -0.679977 11 H s - 39 -0.648499 9 H s 22 -0.627848 4 H s - 37 0.575680 8 H s 8 0.527199 1 C py - 20 -0.504226 3 H s 7 -0.466640 1 C px - - Vector 20 Occ=0.000000D+00 E= 1.678501D-01 - MO Center= 4.6D-01, -4.8D-01, 2.9D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.035462 7 H s 37 -0.897616 8 H s - 32 0.743801 6 C py 24 0.697123 5 H s - 8 0.652377 1 C py 52 -0.451817 12 H s - 6 0.415386 1 C s 22 -0.409605 4 H s - 50 0.390981 11 H s 45 -0.387383 10 C s - - Vector 21 Occ=0.000000D+00 E= 1.831760D-01 - MO Center= -8.2D-01, 2.8D-01, -2.3D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.759264 1 C s 45 -1.560965 10 C s - 20 -0.836162 3 H s 39 0.811620 9 H s - 22 -0.797600 4 H s 24 -0.790205 5 H s - 50 0.716877 11 H s 52 0.694837 12 H s - 7 -0.286580 1 C px 47 -0.275239 10 C py - - Vector 22 Occ=0.000000D+00 E= 1.896454D-01 - MO Center= 1.1D-01, 5.1D-02, -2.0D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.192844 6 C s 39 0.850728 9 H s - 37 -0.773994 8 H s 35 -0.712771 7 H s - 45 -0.664456 10 C s 48 0.647653 10 C pz - 20 0.643433 3 H s 50 -0.609232 11 H s - 22 -0.604614 4 H s 52 0.512648 12 H s - - Vector 23 Occ=0.000000D+00 E= 1.993977D-01 - MO Center= -2.7D-02, -8.5D-02, 1.9D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.349576 6 C s 35 -0.832976 7 H s - 9 -0.781008 1 C pz 22 0.780673 4 H s - 45 -0.727396 10 C s 20 -0.721555 3 H s - 37 -0.715188 8 H s 50 0.635530 11 H s - 52 0.585117 12 H s 48 -0.569602 10 C pz - - Vector 24 Occ=0.000000D+00 E= 2.066238D-01 - MO Center= -9.4D-01, 5.9D-01, -4.0D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -1.029339 9 H s 50 1.033680 11 H s - 20 1.019817 3 H s 48 -0.910613 10 C pz - 9 0.865905 1 C pz 22 -0.840492 4 H s - 47 -0.381892 10 C py 45 -0.276638 10 C s - 52 0.257128 12 H s 5 0.225830 1 C pz - - Vector 25 Occ=0.000000D+00 E= 2.349565D-01 - MO Center= 1.4D-01, -3.6D-02, 1.6D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.052804 5 H s 52 -1.017329 12 H s - 46 0.847796 10 C px 35 -0.809529 7 H s - 8 0.737669 1 C py 37 0.691703 8 H s - 22 -0.604195 4 H s 50 0.566053 11 H s - 45 0.557760 10 C s 32 -0.516617 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.538796D-01 - MO Center= -3.5D-01, 1.3D-01, -8.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.848992 2 C s 6 -1.106073 1 C s - 45 -1.062572 10 C s 47 1.023159 10 C py - 7 -0.990440 1 C px 30 -0.734851 6 C s - 16 -0.635394 2 C px 8 -0.539410 1 C py - 46 0.333267 10 C px 31 0.312569 6 C px - - Vector 27 Occ=0.000000D+00 E= 3.448986D-01 - MO Center= 2.2D-01, 1.3D-02, 4.8D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.916639 2 C py 32 -1.302875 6 C py - 7 1.269394 1 C px 16 1.251431 2 C px - 47 1.242033 10 C py 45 -1.193697 10 C s - 37 1.149579 8 H s 6 1.101682 1 C s - 35 -1.089962 7 H s 31 -0.637067 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.321766D-01 - MO Center= 1.0D+00, -4.9D-01, 3.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.911260 6 C s 16 2.683269 2 C px - 31 2.505578 6 C px 15 2.314918 2 C s - 17 -1.390010 2 C py 32 -1.270239 6 C py - 8 0.912176 1 C py 46 -0.792928 10 C px - 18 0.673787 2 C pz 52 0.639419 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.505910D-01 - MO Center= -5.0D-01, 2.6D-01, -1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.621822 1 C py 46 -0.576876 10 C px - 4 -0.490812 1 C py 42 0.449992 10 C px - 23 0.367148 5 H s 47 -0.355313 10 C py - 51 0.353433 12 H s 27 -0.320560 6 C px - 15 -0.292098 2 C s 43 0.271193 10 C py - - - center of mass - -------------- - x = -0.00134476 y = 0.04836661 z = 0.05410449 - - moments of inertia (a.u.) - ------------------ - 207.179332236851 -14.353017747719 -13.265862371076 - -14.353017747719 225.216996781558 55.137727346327 - -13.265862371076 55.137727346327 368.304801940472 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.169708 0.534751 0.534751 -1.239210 - 1 0 1 0 0.060835 -1.014651 -1.014651 2.090136 - 1 0 0 1 -0.095339 -0.607878 -0.607878 1.120416 - - 2 2 0 0 -19.054426 -72.100647 -72.100647 125.146869 - 2 1 1 0 0.242238 -4.897555 -4.897555 10.037349 - 2 1 0 1 0.011354 -3.874601 -3.874601 7.760556 - 2 0 2 0 -19.199270 -67.047078 -67.047078 114.894886 - 2 0 1 1 -0.429611 17.077203 17.077203 -34.584017 - 2 0 0 2 -20.701442 -22.482400 -22.482400 24.263357 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.389672 -1.342036 0.278320 -0.000769 0.000869 -0.001551 - 2 C 0.155776 -0.024710 0.197711 -0.000611 0.001435 0.000909 - 3 H -3.183713 -1.535021 -1.639228 -0.002446 -0.000997 -0.001777 - 4 H -3.756507 -0.242365 1.386899 -0.000686 0.000825 -0.000854 - 5 H -2.210364 -3.228830 1.095312 0.001366 0.001278 -0.000959 - 6 C 2.349661 -1.151307 0.688139 -0.000085 0.001296 -0.003979 - 7 H 2.436568 -3.086133 1.345784 -0.002300 0.002366 0.000181 - 8 H 4.113071 -0.124795 0.445538 -0.000382 0.002838 -0.002430 - 9 H -0.457401 2.339236 -2.827363 0.004374 -0.013120 0.002208 - 10 C 0.081364 2.619692 -0.844325 0.000069 0.000213 0.002663 - 11 H -1.290220 3.804176 0.170630 0.001307 0.001217 0.005386 - 12 H 1.926584 3.554030 -0.776226 0.000163 0.001782 0.000202 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 9 energy= -156.370186 - string: sum0,sum0_old= 3.3423653055722438E-002 3.6804209771100452E-002 1 T 0.10000000000000001 4 -@zts 6 0.021046 0.367566 -156.3732432 -156.2222331 -156.3732427 -156.2222331 -156.3276132 - string: Path Energy # 6 - string: 1 -156.37324321769617 - string: 2 -156.37020503110739 - string: 3 -156.35836207133207 - string: 4 -156.31416972068246 - string: 5 -156.22327730716560 - string: 6 -156.22223305448500 - string: 7 -156.31297256597134 - string: 8 -156.35824063801292 - string: 9 -156.37018589344964 - string: 10 -156.37324274697954 - string: iteration # 7 - string: = 2.3170770506542551E-002 - string: = 0.67305788980278280 - string: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 567.3 - Time prior to 1st pass: 567.3 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.916D+05 #integrals = 8.766D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3706259919 -2.76D+02 2.32D-04 1.01D-04 567.9 - d= 0,ls=0.0,diis 2 -156.3706434905 -1.75D-05 4.87D-05 1.27D-06 568.2 - d= 0,ls=0.0,diis 3 -156.3706436074 -1.17D-07 2.01D-05 9.83D-07 568.5 - d= 0,ls=0.0,diis 4 -156.3706437440 -1.37D-07 1.79D-06 8.09D-09 568.8 - d= 0,ls=0.0,diis 5 -156.3706437451 -1.14D-09 4.92D-07 5.47D-10 569.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3706437451 -4.93D-11 2.56D-07 1.90D-10 569.4 - d= 0,ls=0.0,diis 7 -156.3706437452 -2.32D-11 1.63D-07 1.68D-11 569.7 - - - Total DFT energy = -156.370643745166 - One electron energy = -445.520896631999 - Coulomb energy = 194.033358071145 - Exchange-Corr. energy = -24.599765856617 - Nuclear repulsion energy = 119.716660672305 - - Numeric. integr. density = 31.999987884987 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009989D+01 - MO Center= 5.9D-02, 1.5D+00, 2.0D-02, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985127 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.059098D-01 - MO Center= 3.0D-02, 5.1D-02, 2.1D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332625 2 C s 30 0.245528 6 C s - 6 0.231626 1 C s 45 0.195841 10 C s - 11 0.171278 2 C s 10 -0.162363 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.907314D-01 - MO Center= -2.9D-01, -5.9D-01, 3.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.506870 1 C s 30 -0.409918 6 C s - 1 -0.165891 1 C s 2 0.156869 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.787392D-01 - MO Center= 2.1D-01, 3.8D-01, -1.7D-04, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.414713 10 C s 30 -0.354429 6 C s - 6 -0.215503 1 C s 13 0.197768 2 C py - 41 0.172141 10 C s 40 -0.163622 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.184745D-01 - MO Center= 2.8D-02, 4.4D-01, 2.2D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.469727 2 C s 45 -0.281446 10 C s - 43 -0.209000 10 C py 30 -0.194917 6 C s - 6 -0.186488 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.522692D-01 - MO Center= 4.3D-03, 4.9D-01, 4.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.274119 10 C px 12 0.204517 2 C px - 28 0.176970 6 C py 46 0.176804 10 C px - 4 -0.160110 1 C py 49 -0.159321 11 H s - 16 0.150793 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.439137D-01 - MO Center= -8.5D-03, 1.4D-01, 4.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.228401 2 C py 43 -0.215322 10 C py - 27 0.207093 6 C px 3 -0.184229 1 C px - 17 0.154613 2 C py 21 0.152878 4 H s - - Vector 11 Occ=2.000000D+00 E=-4.338924D-01 - MO Center= 1.1D-01, -7.5D-01, -5.2D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.266970 6 C pz 5 0.226781 1 C pz - 33 0.195081 6 C pz 9 0.165847 1 C pz - 38 -0.163193 9 H s 14 0.156519 2 C pz - - Vector 12 Occ=2.000000D+00 E=-3.861117D-01 - MO Center= -2.5D-01, -9.4D-01, -6.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.299002 1 C pz 29 -0.253801 6 C pz - 9 0.239016 1 C pz 33 -0.204438 6 C pz - 19 -0.188046 3 H s 20 -0.173754 3 H s - 38 0.155847 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.703611D-01 - MO Center= -5.7D-01, -1.6D-02, 1.3D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.277707 1 C py 8 0.219860 1 C py - 21 0.194846 4 H s 42 0.191912 10 C px - 22 0.182539 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.617990D-01 - MO Center= 6.3D-01, -2.4D-01, 4.1D-03, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.280636 6 C py 13 -0.250590 2 C py - 32 0.227181 6 C py 43 0.225605 10 C py - 36 0.175397 8 H s 37 0.171969 8 H s - 17 -0.157650 2 C py - - Vector 15 Occ=2.000000D+00 E=-3.337035D-01 - MO Center= 1.4D-02, 2.6D-01, 2.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.294208 2 C px 3 -0.236228 1 C px - 27 -0.228444 6 C px 16 0.203686 2 C px - 7 -0.190781 1 C px 42 -0.180914 10 C px - 31 -0.179251 6 C px 50 0.160988 11 H s - 46 -0.154065 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.409848D-01 - MO Center= 2.4D-02, 6.5D-01, 2.6D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.376204 10 C pz 44 0.348324 10 C pz - 18 0.313732 2 C pz 14 0.309405 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.650223D-02 - MO Center= -5.0D-03, 5.6D-01, 2.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.637454 10 C pz 18 0.619946 2 C pz - 14 0.374564 2 C pz 44 -0.339243 10 C pz - 20 0.337013 3 H s 39 0.299521 9 H s - 24 -0.209394 5 H s 35 -0.197885 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.184627D-01 - MO Center= 1.4D-02, -3.7D-01, -1.3D-03, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.248010 1 C s 30 1.206478 6 C s - 24 -0.667290 5 H s 37 -0.662310 8 H s - 22 -0.654178 4 H s 45 0.649629 10 C s - 35 -0.634338 7 H s 39 -0.625587 9 H s - 20 -0.619668 3 H s 52 -0.547563 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.566630D-01 - MO Center= 2.3D-01, -3.2D-01, 3.1D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.859961 8 H s 22 0.733724 4 H s - 32 -0.725733 6 C py 8 -0.715385 1 C py - 35 -0.689069 7 H s 24 -0.645042 5 H s - 39 -0.638823 9 H s 52 0.585875 12 H s - 20 -0.521678 3 H s 47 -0.458983 10 C py - - Vector 20 Occ=0.000000D+00 E= 1.680776D-01 - MO Center= -2.4D-01, 7.2D-01, 8.7D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.042868 11 H s 52 -0.894084 12 H s - 46 0.836861 10 C px 22 0.696347 4 H s - 7 0.650021 1 C px 31 0.487820 6 C px - 37 -0.441893 8 H s 6 0.422435 1 C s - 24 -0.418455 5 H s 30 -0.402984 6 C s - - Vector 21 Occ=0.000000D+00 E= 1.836737D-01 - MO Center= -1.8D-01, -8.4D-01, -5.5D-02, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.758383 1 C s 30 -1.570266 6 C s - 20 -0.840856 3 H s 22 -0.816637 4 H s - 39 0.812018 9 H s 24 -0.764469 5 H s - 35 0.731420 7 H s 37 0.687736 8 H s - 16 0.298894 2 C px 7 -0.283410 1 C px - - Vector 22 Occ=0.000000D+00 E= 1.896320D-01 - MO Center= 1.0D-01, 7.5D-02, -2.0D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.207003 10 C s 39 0.851418 9 H s - 52 -0.768737 12 H s 50 -0.735650 11 H s - 33 0.728094 6 C pz 30 -0.701248 6 C s - 20 0.633119 3 H s 9 0.613946 1 C pz - 24 -0.614489 5 H s 35 -0.575265 7 H s - - Vector 23 Occ=0.000000D+00 E= 2.000791D-01 - MO Center= -1.6D-01, 7.0D-02, 1.5D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.337107 10 C s 50 -0.820738 11 H s - 9 -0.815110 1 C pz 24 0.785931 5 H s - 20 -0.746404 3 H s 30 -0.704670 6 C s - 52 -0.706008 12 H s 35 0.630450 7 H s - 33 -0.592765 6 C pz 37 0.571227 8 H s - - Vector 24 Occ=0.000000D+00 E= 2.065627D-01 - MO Center= 8.1D-02, -1.1D+00, -1.0D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.046783 7 H s 39 -1.038686 9 H s - 20 0.996549 3 H s 33 -0.994092 6 C pz - 9 0.884533 1 C pz 24 -0.842547 5 H s - 30 -0.275005 6 C s 37 0.257061 8 H s - 29 -0.252121 6 C pz 5 0.228437 1 C pz - - Vector 25 Occ=0.000000D+00 E= 2.354193D-01 - MO Center= 2.8D-02, 2.0D-01, 1.1D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.042295 4 H s 37 -1.030620 8 H s - 32 0.909257 6 C py 8 -0.819361 1 C py - 50 -0.798268 11 H s 52 0.703452 12 H s - 46 -0.635130 10 C px 24 -0.605238 5 H s - 35 0.572438 7 H s 30 0.539744 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.541754D-01 - MO Center= -8.5D-02, -3.4D-01, -9.5D-04, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.857620 2 C s 6 -1.122107 1 C s - 30 -1.061404 6 C s 31 1.063972 6 C px - 7 -0.976915 1 C px 45 -0.730606 10 C s - 17 -0.702297 2 C py 8 -0.568338 1 C py - 47 0.373837 10 C py 37 -0.299068 8 H s - - Vector 27 Occ=0.000000D+00 E= 3.454415D-01 - MO Center= 9.1D-02, 2.2D-01, 1.1D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.346406 2 C px 46 -1.483065 10 C px - 30 -1.183213 6 C s 52 1.148334 12 H s - 6 1.103842 1 C s 50 -1.087677 11 H s - 32 -0.976830 6 C py 31 0.959239 6 C px - 7 0.940529 1 C px 8 0.932396 1 C py - - Vector 28 Occ=0.000000D+00 E= 4.319744D-01 - MO Center= 5.1D-02, 1.2D+00, 2.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.098656 2 C py 45 -2.913692 10 C s - 47 2.853421 10 C py 15 2.312190 2 C s - 31 -0.880736 6 C px 7 0.866467 1 C px - 37 0.638732 8 H s 22 0.602883 4 H s - 6 0.482816 1 C s 30 0.421682 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.508384D-01 - MO Center= -4.7D-02, -5.3D-01, 2.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.595387 6 C px 8 0.505537 1 C py - 7 -0.463750 1 C px 27 -0.466004 6 C px - 3 0.411184 1 C px 21 -0.368151 4 H s - 36 -0.353803 8 H s 43 0.351605 10 C py - 4 -0.320823 1 C py 32 0.313589 6 C py - - - center of mass - -------------- - x = -0.00779181 y = 0.05247006 z = 0.05098414 - - moments of inertia (a.u.) - ------------------ - 199.712534825453 -4.204759815662 18.032152217269 - -4.204759815662 213.744371270388 -0.393715231479 - 18.032152217269 -0.393715231479 386.895671628880 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.022937 0.147231 0.147231 -0.317400 - 1 0 1 0 -0.197323 -0.221930 -0.221930 0.246538 - 1 0 0 1 -0.058075 -0.694604 -0.694604 1.331134 - - 2 2 0 0 -18.874394 -75.162166 -75.162166 131.449938 - 2 1 1 0 0.094316 -1.296555 -1.296555 2.687427 - 2 1 0 1 -0.140464 5.662532 5.662532 -11.465527 - 2 0 2 0 -19.266900 -69.660881 -69.660881 120.054862 - 2 0 1 1 -0.129207 -0.114658 -0.114658 0.100109 - 2 0 0 2 -20.814933 -16.683000 -16.683000 12.551067 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.448624 -1.239764 0.262123 0.000765 -0.001267 -0.001032 - 2 C -0.008577 0.256174 0.150318 0.000429 -0.000461 0.001933 - 3 H -2.756306 -2.273295 -1.519832 -0.001467 -0.001722 -0.001154 - 4 H -4.060062 0.010661 0.571810 0.002193 0.000258 -0.000855 - 5 H -2.378971 -2.659721 1.772738 0.000499 -0.001158 -0.000867 - 6 C 2.326509 -1.329511 -0.194588 -0.000498 0.001146 0.002221 - 7 H 2.472772 -2.808660 1.252759 0.000870 0.001693 0.003612 - 8 H 4.060351 -0.204159 -0.158416 0.000818 -0.000837 0.000583 - 9 H 2.102895 -2.159390 -2.079948 -0.007941 0.009068 -0.000660 - 10 C 0.111047 2.765497 0.036933 0.001247 -0.001334 -0.002633 - 11 H -1.566006 3.929199 0.164764 0.000833 -0.002824 0.000541 - 12 H 1.925795 3.697521 -0.201457 0.002251 -0.002562 -0.001690 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 2 energy= -156.370644 - string: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 570.4 - Time prior to 1st pass: 570.4 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.932D+05 #integrals = 8.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3603325085 -2.77D+02 4.93D-04 4.22D-04 571.1 - d= 0,ls=0.0,diis 2 -156.3604056716 -7.32D-05 1.43D-04 1.52D-05 571.4 - d= 0,ls=0.0,diis 3 -156.3604053113 3.60D-07 6.89D-05 2.06D-05 571.7 - d= 0,ls=0.0,diis 4 -156.3604079157 -2.60D-06 1.57D-05 8.19D-07 572.0 - d= 0,ls=0.0,diis 5 -156.3604080116 -9.59D-08 4.53D-06 8.20D-08 572.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3604080226 -1.10D-08 8.69D-07 8.95D-10 572.6 - d= 0,ls=0.0,diis 7 -156.3604080227 -1.40D-10 3.53D-07 1.02D-10 572.8 - - - Total DFT energy = -156.360408022700 - One electron energy = -446.466268012138 - Coulomb energy = 194.511016675642 - Exchange-Corr. energy = -24.605655417790 - Nuclear repulsion energy = 120.200498731586 - - Numeric. integr. density = 31.999973467625 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009759D+01 - MO Center= 5.9D-02, 1.5D+00, 1.6D-02, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985208 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.102981D-01 - MO Center= 6.3D-02, 4.9D-02, 3.9D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.339020 2 C s 30 0.252852 6 C s - 6 0.219409 1 C s 45 0.186559 10 C s - 11 0.168929 2 C s 10 -0.162540 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.919482D-01 - MO Center= -4.9D-01, -5.4D-01, 7.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.536925 1 C s 30 -0.356128 6 C s - 1 -0.175710 1 C s 2 0.166230 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.773194D-01 - MO Center= 3.4D-01, 3.9D-01, 7.4D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.412785 10 C s 30 0.395782 6 C s - 13 -0.196085 2 C py 41 -0.170029 10 C s - 40 0.162405 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.165431D-01 - MO Center= 5.7D-02, 4.0D-01, 4.6D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.477026 2 C s 45 -0.280881 10 C s - 30 -0.207025 6 C s 43 -0.202520 10 C py - 6 -0.187193 1 C s 27 -0.153722 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.535407D-01 - MO Center= 7.2D-02, 2.8D-01, 6.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.250284 10 C px 12 0.185342 2 C px - 28 0.170046 6 C py 46 0.160277 10 C px - - Vector 10 Occ=2.000000D+00 E=-4.445054D-01 - MO Center= 3.8D-02, 1.7D-01, 6.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.218880 2 C py 43 -0.216111 10 C py - 27 0.203237 6 C px 3 -0.178159 1 C px - 36 0.151697 8 H s - - Vector 11 Occ=2.000000D+00 E=-4.379212D-01 - MO Center= 1.0D-01, -4.8D-01, -5.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.254133 6 C pz 5 0.184720 1 C pz - 33 0.180681 6 C pz 38 -0.176144 9 H s - 39 -0.156324 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.886949D-01 - MO Center= -5.1D-01, -8.3D-01, -1.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.313819 1 C pz 9 0.250441 1 C pz - 29 -0.213918 6 C pz 19 -0.211103 3 H s - 20 -0.198297 3 H s 33 -0.174098 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.722736D-01 - MO Center= -5.7D-01, 7.0D-03, 1.9D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.285565 1 C py 8 0.225106 1 C py - 42 0.197459 10 C px 21 0.176045 4 H s - 23 -0.167522 5 H s 24 -0.165174 5 H s - 22 0.161821 4 H s 51 0.155373 12 H s - 52 0.154313 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.577423D-01 - MO Center= 6.7D-01, -3.3D-01, 6.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.262958 6 C py 13 -0.224423 2 C py - 32 0.212963 6 C py 37 0.197773 8 H s - 43 0.195543 10 C py 36 0.194057 8 H s - 3 0.170605 1 C px 35 -0.154985 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.303179D-01 - MO Center= 7.3D-02, 2.2D-01, 4.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.288846 2 C px 3 -0.214420 1 C px - 27 -0.213151 6 C px 16 0.204077 2 C px - 7 -0.177367 1 C px 28 0.171658 6 C py - 42 -0.169279 10 C px 50 0.168628 11 H s - 31 -0.165501 6 C px - - Vector 16 Occ=2.000000D+00 E=-2.379257D-01 - MO Center= 3.1D-02, 6.7D-01, 3.8D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.372888 10 C pz 44 0.346140 10 C pz - 18 0.318385 2 C pz 14 0.307438 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.478917D-02 - MO Center= -3.9D-02, 5.6D-01, 3.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.623496 2 C pz 48 -0.625453 10 C pz - 20 0.404769 3 H s 14 0.372788 2 C pz - 39 0.338072 9 H s 44 -0.329061 10 C pz - 6 -0.159672 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.161750D-01 - MO Center= 7.4D-02, -4.5D-01, -4.5D-03, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.219333 1 C s 30 1.194102 6 C s - 24 -0.715001 5 H s 39 -0.668124 9 H s - 35 -0.664415 7 H s 37 -0.599686 8 H s - 45 0.599249 10 C s 22 -0.590979 4 H s - 20 -0.586663 3 H s 52 -0.544160 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.556310D-01 - MO Center= 4.1D-01, -1.7D-01, 6.4D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.903990 8 H s 22 0.761726 4 H s - 32 -0.700806 6 C py 35 -0.691578 7 H s - 52 0.665899 12 H s 8 -0.652372 1 C py - 39 -0.643069 9 H s 24 -0.547687 5 H s - 45 -0.507481 10 C s 31 -0.471316 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.696614D-01 - MO Center= -3.5D-01, 7.2D-01, 1.3D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.094458 11 H s 46 0.826658 10 C px - 52 -0.825293 12 H s 22 0.810584 4 H s - 7 0.711440 1 C px 31 0.436860 6 C px - 37 -0.425522 8 H s 35 0.409495 7 H s - 24 -0.379706 5 H s 16 0.337078 2 C px - - Vector 21 Occ=0.000000D+00 E= 1.822677D-01 - MO Center= 3.5D-02, -1.4D-01, -2.1D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.979491 10 C s 39 0.890564 9 H s - 33 0.759158 6 C pz 52 -0.735240 12 H s - 20 0.712439 3 H s 35 -0.666626 7 H s - 24 -0.659210 5 H s 9 0.637533 1 C pz - 30 -0.580828 6 C s 50 -0.565236 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.827168D-01 - MO Center= -2.9D-01, -8.9D-01, -8.7D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.839968 1 C s 30 -1.444955 6 C s - 24 -0.928173 5 H s 20 -0.903056 3 H s - 39 0.860723 9 H s 22 -0.650871 4 H s - 37 0.612619 8 H s 35 0.588352 7 H s - 16 0.295536 2 C px 8 -0.270085 1 C py - - Vector 23 Occ=0.000000D+00 E= 2.024613D-01 - MO Center= 5.7D-02, 2.9D-01, 1.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.447042 10 C s 30 -0.950697 6 C s - 50 -0.911034 11 H s 52 -0.762649 12 H s - 37 0.734051 8 H s 9 -0.710186 1 C pz - 20 -0.668266 3 H s 35 0.635925 7 H s - 24 0.631063 5 H s 33 -0.561826 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.091002D-01 - MO Center= -7.8D-02, -1.0D+00, -1.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.093567 3 H s 35 0.975257 7 H s - 9 0.940183 1 C pz 39 -0.944190 9 H s - 33 -0.903872 6 C pz 24 -0.725072 5 H s - 30 -0.525904 6 C s 22 -0.468269 4 H s - 37 0.451728 8 H s 15 0.369371 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.343111D-01 - MO Center= -5.1D-02, 1.6D-01, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.011243 4 H s 37 -0.931879 8 H s - 32 0.920188 6 C py 50 -0.885840 11 H s - 8 -0.801237 1 C py 24 -0.738683 5 H s - 35 0.721510 7 H s 46 -0.646793 10 C px - 30 0.637152 6 C s 52 0.637814 12 H s - - Vector 26 Occ=0.000000D+00 E= 2.591296D-01 - MO Center= -1.4D-01, -3.3D-01, 1.6D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.849178 2 C s 6 -1.148105 1 C s - 31 1.101611 6 C px 30 -1.041039 6 C s - 7 -0.950803 1 C px 45 -0.733542 10 C s - 17 -0.693883 2 C py 8 -0.668190 1 C py - 37 -0.418564 8 H s 47 0.388314 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.436939D-01 - MO Center= 1.6D-01, 2.4D-01, 1.4D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.311589 2 C px 46 -1.472220 10 C px - 30 -1.226435 6 C s 52 1.188368 12 H s - 6 1.066552 1 C s 50 -1.059949 11 H s - 31 1.007907 6 C px 32 -0.926631 6 C py - 8 0.920436 1 C py 7 0.882153 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.214465D-01 - MO Center= 5.5D-02, 1.2D+00, 2.3D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.085495 2 C py 45 -2.956137 10 C s - 47 2.781182 10 C py 15 2.302032 2 C s - 7 0.867628 1 C px 31 -0.838710 6 C px - 37 0.606029 8 H s 22 0.537432 4 H s - 6 0.531288 1 C s 30 0.379666 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.523446D-01 - MO Center= -7.1D-02, -5.2D-01, 5.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.630109 6 C px 8 0.571199 1 C py - 27 -0.463665 6 C px 7 -0.403920 1 C px - 3 0.389242 1 C px 21 -0.366381 4 H s - 43 0.359107 10 C py 36 -0.344729 8 H s - 4 -0.335396 1 C py 15 0.292135 2 C s - - - center of mass - -------------- - x = -0.01561667 y = 0.06762849 z = 0.10185119 - - moments of inertia (a.u.) - ------------------ - 197.741309911998 -8.654030202886 16.256891081523 - -8.654030202886 211.418939843683 2.723213169391 - 16.256891081523 2.723213169391 382.181774193916 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.036907 0.279543 0.279543 -0.595994 - 1 0 1 0 -0.195875 -0.499573 -0.499573 0.803271 - 1 0 0 1 -0.098341 -1.415189 -1.415189 2.732037 - - 2 2 0 0 -18.906475 -74.285166 -74.285166 129.663857 - 2 1 1 0 0.201348 -2.746202 -2.746202 5.693751 - 2 1 0 1 -0.042408 5.126677 5.126677 -10.295761 - 2 0 2 0 -19.485727 -68.927039 -68.927039 118.368350 - 2 0 1 1 -0.336585 0.826711 0.826711 -1.990007 - 2 0 0 2 -20.780368 -16.810775 -16.810775 12.841182 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.439338 -1.273529 0.293199 0.001566 -0.002582 -0.002767 - 2 C -0.027225 0.273892 0.296405 0.001392 -0.002054 0.000825 - 3 H -2.781235 -2.137050 -1.579859 -0.003326 -0.003677 -0.002807 - 4 H -4.043206 -0.065162 0.744031 0.005004 0.000811 -0.001449 - 5 H -2.329153 -2.842616 1.645318 0.000957 -0.002319 -0.001701 - 6 C 2.309963 -1.266166 -0.122416 0.000663 -0.000563 0.003672 - 7 H 2.411432 -2.916373 1.135485 0.001682 0.002602 0.010785 - 8 H 4.059836 -0.186256 0.083529 0.001500 -0.002042 0.000941 - 9 H 1.961440 -1.634701 -2.135961 -0.018900 0.022791 0.000477 - 10 C 0.110430 2.766701 0.029470 0.002850 -0.003207 -0.007354 - 11 H -1.550534 3.944563 0.127292 0.002144 -0.005482 0.002471 - 12 H 1.952447 3.635476 -0.267745 0.004466 -0.004277 -0.003094 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 3 energy= -156.360408 - string: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 573.5 - Time prior to 1st pass: 573.5 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.946D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3188189179 -2.77D+02 8.04D-04 1.10D-03 574.1 - d= 0,ls=0.0,diis 2 -156.3190204585 -2.02D-04 3.69D-04 1.83D-04 574.5 - d= 0,ls=0.0,diis 3 -156.3190281477 -7.69D-06 1.74D-04 1.31D-04 574.7 - d= 0,ls=0.0,diis 4 -156.3190444380 -1.63D-05 4.17D-05 6.41D-06 575.0 - d= 0,ls=0.0,diis 5 -156.3190452204 -7.82D-07 1.26D-05 4.81D-07 575.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3190452870 -6.66D-08 2.42D-06 8.76D-09 575.6 - d= 0,ls=0.0,diis 7 -156.3190452883 -1.30D-09 9.67D-07 7.41D-10 575.9 - - - Total DFT energy = -156.319045288281 - One electron energy = -447.191034590377 - Coulomb energy = 194.845356420656 - Exchange-Corr. energy = -24.587592147808 - Nuclear repulsion energy = 120.614225029248 - - Numeric. integr. density = 32.000027485371 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009303D+01 - MO Center= 5.1D-02, 1.5D+00, -3.1D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985408 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.223604D-01 - MO Center= 1.1D-01, 4.7D-02, 1.0D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.368349 2 C s 30 0.253711 6 C s - 6 0.192478 1 C s 10 -0.164232 2 C s - 11 0.163517 2 C s 45 0.162770 10 C s - - Vector 6 Occ=2.000000D+00 E=-6.960755D-01 - MO Center= -6.6D-01, -5.0D-01, 9.7D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.560385 1 C s 30 -0.296712 6 C s - 1 -0.183183 1 C s 2 0.173204 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.739585D-01 - MO Center= 3.6D-01, 4.7D-01, 1.7D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.421249 10 C s 30 0.401018 6 C s - 13 -0.198867 2 C py 41 -0.170583 10 C s - 40 0.164046 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.175050D-01 - MO Center= 2.4D-01, 2.4D-01, 7.6D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.475441 2 C s 45 -0.277337 10 C s - 30 -0.252845 6 C s 6 -0.182724 1 C s - 43 -0.181972 10 C py 27 -0.167250 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.670409D-01 - MO Center= 2.4D-01, -2.1D-01, -9.5D-04, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.185249 6 C pz 42 -0.169770 10 C px - 34 0.152289 7 H s - - Vector 10 Occ=2.000000D+00 E=-4.450230D-01 - MO Center= -4.3D-02, 2.6D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.229107 10 C py 13 0.222256 2 C py - 3 -0.187422 1 C px 27 0.181479 6 C px - 45 -0.168983 10 C s 17 0.164937 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.333055D-01 - MO Center= -2.2D-01, 8.8D-02, 2.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.215573 10 C px 5 0.171165 1 C pz - 29 0.159893 6 C pz 23 0.151750 5 H s - - Vector 12 Occ=2.000000D+00 E=-3.936950D-01 - MO Center= -7.3D-01, -5.7D-01, -9.7D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.300568 1 C pz 9 0.240360 1 C pz - 19 -0.213291 3 H s 20 -0.200595 3 H s - 29 -0.162371 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.738931D-01 - MO Center= -4.0D-01, 9.6D-02, 1.8D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.269964 1 C py 42 0.222904 10 C px - 8 0.212824 1 C py 23 -0.185827 5 H s - 24 -0.182744 5 H s 51 0.171753 12 H s - 52 0.168368 12 H s 46 0.161256 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.531979D-01 - MO Center= 5.0D-01, -3.7D-01, 1.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.229711 1 C px 37 0.212442 8 H s - 28 0.211366 6 C py 36 0.196741 8 H s - 13 -0.181179 2 C py 27 0.180967 6 C px - 7 0.176535 1 C px 32 0.171304 6 C py - 35 -0.154642 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.223177D-01 - MO Center= 2.4D-01, 3.2D-02, 1.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.260241 2 C px 28 0.205642 6 C py - 16 0.199925 2 C px 27 -0.176454 6 C px - 32 0.160665 6 C py 3 -0.154206 1 C px - 29 0.152496 6 C pz 50 0.152974 11 H s - - Vector 16 Occ=2.000000D+00 E=-2.245281D-01 - MO Center= 1.3D-01, 6.5D-01, -3.2D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.376157 10 C pz 44 0.342540 10 C pz - 18 0.314181 2 C pz 14 0.280161 2 C pz - 33 -0.174791 6 C pz 29 -0.170309 6 C pz - 39 0.154364 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.177419D-02 - MO Center= -8.3D-02, 5.5D-01, -1.5D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.663830 2 C pz 48 -0.599896 10 C pz - 20 0.447689 3 H s 14 0.377338 2 C pz - 39 0.357616 9 H s 44 -0.309023 10 C pz - 6 -0.202566 1 C s 9 0.163007 1 C pz - 37 -0.155128 8 H s - - Vector 18 Occ=0.000000D+00 E= 1.016284D-01 - MO Center= 4.6D-01, -6.8D-01, -2.0D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.211067 6 C s 39 -0.942587 9 H s - 6 0.883164 1 C s 35 -0.734980 7 H s - 24 -0.623212 5 H s 20 -0.469954 3 H s - 45 0.420575 10 C s 15 0.383318 2 C s - 52 -0.382905 12 H s 37 -0.352016 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.448120D-01 - MO Center= 2.1D-01, 1.8D-01, 4.8D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -0.976331 4 H s 6 0.963617 1 C s - 37 -0.893481 8 H s 52 -0.700622 12 H s - 39 0.635531 9 H s 45 0.589631 10 C s - 31 0.502635 6 C px 32 0.482533 6 C py - 47 0.464788 10 C py 50 -0.407876 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.668623D-01 - MO Center= 2.1D-01, 2.5D-01, 7.7D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.976420 11 H s 35 0.797480 7 H s - 37 -0.668421 8 H s 46 0.668574 10 C px - 39 -0.634309 9 H s 33 -0.626548 6 C pz - 52 -0.597185 12 H s 7 0.532503 1 C px - 22 0.530076 4 H s 32 0.468172 6 C py - - Vector 21 Occ=0.000000D+00 E= 1.709319D-01 - MO Center= -3.9D-01, -3.7D-01, 1.2D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.134953 5 H s 22 -0.765629 4 H s - 52 0.766065 12 H s 39 -0.761261 9 H s - 30 0.659304 6 C s 8 0.598096 1 C py - 7 -0.579388 1 C px 33 -0.485298 6 C pz - 46 -0.464949 10 C px 9 -0.458419 1 C pz - - Vector 22 Occ=0.000000D+00 E= 1.789767D-01 - MO Center= -5.7D-01, -5.4D-01, -8.8D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.798138 1 C s 20 -1.160721 3 H s - 24 -0.859890 5 H s 30 -0.827593 6 C s - 45 -0.686811 10 C s 35 0.633010 7 H s - 52 0.544539 12 H s 50 0.499818 11 H s - 37 0.468910 8 H s 22 -0.429827 4 H s - - Vector 23 Occ=0.000000D+00 E= 2.009835D-01 - MO Center= 8.6D-01, 4.2D-01, 1.8D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.421842 6 C s 45 -1.403091 10 C s - 37 -1.066059 8 H s 50 0.934096 11 H s - 35 -0.839762 7 H s 52 0.818189 12 H s - 33 0.642869 6 C pz 17 0.417265 2 C py - 15 -0.371569 2 C s 47 -0.363884 10 C py - - Vector 24 Occ=0.000000D+00 E= 2.099388D-01 - MO Center= -9.1D-01, -6.0D-01, -1.8D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.299041 3 H s 9 1.147155 1 C pz - 22 -0.887451 4 H s 24 -0.654545 5 H s - 45 -0.653371 10 C s 39 -0.630145 9 H s - 15 0.540124 2 C s 35 0.537270 7 H s - 33 -0.478157 6 C pz 30 -0.415491 6 C s - - Vector 25 Occ=0.000000D+00 E= 2.354346D-01 - MO Center= -1.4D-01, 1.3D-01, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.007072 11 H s 32 -0.915994 6 C py - 22 -0.895543 4 H s 24 0.841731 5 H s - 35 -0.840449 7 H s 8 0.766219 1 C py - 37 0.727149 8 H s 46 0.682196 10 C px - 30 -0.634863 6 C s 52 -0.596730 12 H s - - Vector 26 Occ=0.000000D+00 E= 2.568720D-01 - MO Center= -2.4D-01, -3.5D-01, 8.5D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.789158 2 C s 6 -1.207561 1 C s - 31 1.083145 6 C px 7 -0.944230 1 C px - 30 -0.914103 6 C s 8 -0.734149 1 C py - 17 -0.700264 2 C py 45 -0.672933 10 C s - 37 -0.466461 8 H s 47 0.390245 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.378244D-01 - MO Center= 2.2D-01, 3.0D-01, -3.5D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.231713 2 C px 46 -1.456567 10 C px - 30 -1.291198 6 C s 52 1.208976 12 H s - 31 1.061932 6 C px 50 -1.041860 11 H s - 6 1.021231 1 C s 8 0.892198 1 C py - 32 -0.874625 6 C py 7 0.802966 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.075896D-01 - MO Center= 5.2D-02, 1.2D+00, -9.2D-03, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.998722 2 C py 45 -2.948462 10 C s - 47 2.669255 10 C py 15 2.301176 2 C s - 7 0.840985 1 C px 31 -0.757299 6 C px - 37 0.562354 8 H s 6 0.549969 1 C s - 48 -0.473557 10 C pz 22 0.447809 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.496804D-01 - MO Center= -5.9D-02, -6.0D-01, 4.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.701762 6 C px 8 0.603116 1 C py - 27 -0.455203 6 C px 3 0.420340 1 C px - 7 -0.419668 1 C px 21 -0.350861 4 H s - 15 0.332825 2 C s 43 0.331855 10 C py - 36 -0.330101 8 H s 4 -0.313402 1 C py - - - center of mass - -------------- - x = -0.02587228 y = 0.09216244 z = 0.10807193 - - moments of inertia (a.u.) - ------------------ - 195.805669813948 -11.898309843835 13.560942770721 - -11.898309843835 209.780299125810 8.426437157511 - 13.560942770721 8.426437157511 378.457968047597 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.089005 0.483696 0.483696 -1.056397 - 1 0 1 0 -0.197247 -1.011947 -1.011947 1.826648 - 1 0 0 1 -0.057265 -1.519468 -1.519468 2.981670 - - 2 2 0 0 -19.055210 -73.565705 -73.565705 128.076201 - 2 1 1 0 0.411828 -3.915103 -3.915103 8.242034 - 2 1 0 1 0.226009 4.256873 4.256873 -8.287737 - 2 0 2 0 -19.853754 -68.283138 -68.283138 116.712522 - 2 0 1 1 -0.636238 2.530185 2.530185 -5.696607 - 2 0 0 2 -20.861208 -16.844179 -16.844179 12.827150 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.432683 -1.292463 0.294739 0.002668 -0.004581 -0.005347 - 2 C -0.042612 0.295118 0.348547 0.007139 -0.010177 -0.016443 - 3 H -2.876717 -1.996974 -1.624389 -0.004779 -0.004364 -0.003451 - 4 H -3.991609 -0.113486 0.923528 0.008242 0.001464 -0.001524 - 5 H -2.267586 -2.968609 1.507074 0.000563 -0.003500 -0.001773 - 6 C 2.314120 -1.217734 -0.070712 0.006094 -0.008813 0.006142 - 7 H 2.379755 -2.968753 1.111342 0.004520 -0.003343 0.029249 - 8 H 4.065950 -0.163811 0.272541 0.004846 -0.001785 0.003218 - 9 H 1.614698 -0.880436 -2.080306 -0.045547 0.053326 0.003606 - 10 C 0.096368 2.773771 -0.059595 0.004588 -0.004222 -0.018087 - 11 H -1.547440 3.944143 0.125735 0.005662 -0.009120 0.007076 - 12 H 1.955400 3.622417 -0.331730 0.006006 -0.004884 -0.002664 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 4 energy= -156.319045 - string: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 576.6 - Time prior to 1st pass: 576.6 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.944D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2255331670 -2.76D+02 8.40D-04 6.69D-04 577.3 - d= 0,ls=0.0,diis 2 -156.2256985043 -1.65D-04 3.05D-04 3.31D-05 577.7 - d= 0,ls=0.0,diis 3 -156.2256885424 9.96D-06 2.05D-04 1.09D-04 577.9 - d= 0,ls=0.0,diis 4 -156.2257042774 -1.57D-05 4.08D-05 4.64D-06 578.2 - d= 0,ls=0.0,diis 5 -156.2257049487 -6.71D-07 1.30D-05 2.72D-07 578.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2257049859 -3.72D-08 3.30D-06 2.17D-08 578.9 - d= 0,ls=0.0,diis 7 -156.2257049893 -3.37D-09 1.21D-06 7.70D-10 579.1 - - - Total DFT energy = -156.225704989288 - One electron energy = -446.073069872573 - Coulomb energy = 194.196878151772 - Exchange-Corr. energy = -24.522563886306 - Nuclear repulsion energy = 120.173050617819 - - Numeric. integr. density = 31.999993338472 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009020D+01 - MO Center= 5.1D-02, 1.5D+00, -1.2D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985556 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.403358D-01 - MO Center= 1.2D-01, 5.3D-02, -4.6D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.450732 2 C s 30 0.182166 6 C s - 6 0.175260 1 C s 10 -0.174072 2 C s - 11 0.164495 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.023566D-01 - MO Center= -8.0D-01, -4.6D-01, 1.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.571157 1 C s 30 -0.201452 6 C s - 1 -0.187987 1 C s 2 0.178408 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.658428D-01 - MO Center= 4.4D-01, 4.2D-01, 5.9D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.408484 10 C s 30 0.402064 6 C s - 13 -0.201054 2 C py 41 -0.161842 10 C s - 40 0.157664 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.316174D-01 - MO Center= 4.8D-01, 9.9D-02, 9.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.460052 2 C s 30 -0.331068 6 C s - 45 -0.295457 10 C s 6 -0.164457 1 C s - 27 -0.156211 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.753885D-01 - MO Center= -1.2D-01, -1.2D-01, -2.7D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.176609 2 C px 42 0.171842 10 C px - 15 -0.165085 2 C s 3 -0.152923 1 C px - - Vector 10 Occ=2.000000D+00 E=-4.484070D-01 - MO Center= -5.5D-02, 1.5D-01, 1.3D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.207860 2 C py 43 -0.203899 10 C py - 45 -0.192523 10 C s 27 0.190938 6 C px - 4 0.180396 1 C py 17 0.172487 2 C py - 3 -0.155738 1 C px - - Vector 11 Occ=2.000000D+00 E=-4.310857D-01 - MO Center= -6.3D-01, -2.3D-01, 4.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.282860 1 C pz 9 0.221974 1 C pz - 19 -0.155906 3 H s 42 0.150524 10 C px - - Vector 12 Occ=2.000000D+00 E=-3.838499D-01 - MO Center= -5.2D-01, 2.8D-02, 5.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.235018 10 C py 13 0.220719 2 C py - 4 -0.193496 1 C py 21 -0.171970 4 H s - 22 -0.169348 4 H s 8 -0.154524 1 C py - - Vector 13 Occ=2.000000D+00 E=-3.754436D-01 - MO Center= 5.7D-02, 1.4D-01, 1.6D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.242837 10 C px 4 0.193921 1 C py - 46 0.176062 10 C px 28 -0.169319 6 C py - 8 0.155392 1 C py 51 0.154435 12 H s - 23 -0.150385 5 H s - - Vector 14 Occ=2.000000D+00 E=-3.586375D-01 - MO Center= 2.1D-01, -1.1D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.218586 1 C px 7 0.170785 1 C px - 37 0.169517 8 H s 28 0.163151 6 C py - 12 -0.160045 2 C px 13 -0.156879 2 C py - 36 0.154265 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.388447D-01 - MO Center= 1.0D-01, -8.1D-02, -5.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.230315 2 C px 39 -0.194780 9 H s - 14 0.181182 2 C pz 27 -0.179265 6 C px - 16 0.172419 2 C px 28 0.163682 6 C py - 18 0.157715 2 C pz 5 -0.151867 1 C pz - - Vector 16 Occ=2.000000D+00 E=-1.732883D-01 - MO Center= 5.4D-01, 4.2D-01, -1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.430997 10 C pz 33 -0.389482 6 C pz - 44 0.339333 10 C pz 29 -0.285808 6 C pz - 18 0.187817 2 C pz 39 0.176104 9 H s - 30 0.165437 6 C s - - Vector 17 Occ=0.000000D+00 E= 7.736584D-03 - MO Center= 6.3D-01, 4.2D-02, -3.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.676367 9 H s 30 0.630464 6 C s - 33 -0.491789 6 C pz 48 -0.427909 10 C pz - 45 0.314284 10 C s 29 -0.280163 6 C pz - 35 -0.265799 7 H s 44 -0.257727 10 C pz - 18 0.236937 2 C pz 38 -0.204522 9 H s - - Vector 18 Occ=0.000000D+00 E= 3.505516D-02 - MO Center= 4.6D-02, 6.9D-02, -5.1D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.988818 9 H s 18 0.749891 2 C pz - 20 0.532941 3 H s 14 0.368450 2 C pz - 15 -0.343648 2 C s 48 -0.335832 10 C pz - 6 -0.277117 1 C s 9 0.194997 1 C pz - 30 -0.156300 6 C s - - Vector 19 Occ=0.000000D+00 E= 1.279371D-01 - MO Center= -3.2D-01, -1.4D-01, 2.9D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.385379 1 C s 24 -0.856331 5 H s - 22 -0.847060 4 H s 37 -0.661309 8 H s - 52 -0.658850 12 H s 45 0.603905 10 C s - 30 0.562667 6 C s 47 0.490912 10 C py - 35 -0.477198 7 H s 50 -0.473955 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.602277D-01 - MO Center= -7.2D-02, -8.1D-01, 4.4D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.022996 7 H s 24 0.940109 5 H s - 8 0.864363 1 C py 22 -0.853285 4 H s - 32 0.777492 6 C py 37 -0.740736 8 H s - 6 0.386522 1 C s 33 -0.380156 6 C pz - 15 -0.303633 2 C s 9 -0.266023 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.646483D-01 - MO Center= -4.2D-01, 3.8D-01, 2.2D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.946166 11 H s 7 0.815251 1 C px - 52 -0.812234 12 H s 22 0.795025 4 H s - 46 0.746140 10 C px 24 -0.653679 5 H s - 35 0.481499 7 H s 6 0.465510 1 C s - 15 -0.404790 2 C s 16 0.395631 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.768657D-01 - MO Center= -3.1D-01, -3.1D-01, -1.4D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.721993 1 C s 20 -1.155843 3 H s - 30 -0.802780 6 C s 52 0.708977 12 H s - 37 0.696075 8 H s 45 -0.684027 10 C s - 24 -0.675217 5 H s 22 -0.524268 4 H s - 35 0.524464 7 H s 31 -0.391226 6 C px - - Vector 23 Occ=0.000000D+00 E= 1.997838D-01 - MO Center= 6.9D-01, -8.5D-02, 1.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.714770 6 C s 45 -1.030654 10 C s - 37 -1.000693 8 H s 35 -0.939343 7 H s - 50 0.716422 11 H s 15 -0.657875 2 C s - 52 0.660982 12 H s 20 -0.639623 3 H s - 9 -0.549469 1 C pz 17 0.394602 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.062239D-01 - MO Center= -9.0D-01, 1.7D-01, -1.3D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.393257 10 C s 20 -1.181194 3 H s - 9 -1.074952 1 C pz 50 -0.843084 11 H s - 22 0.797568 4 H s 52 -0.680918 12 H s - 24 0.637303 5 H s 15 -0.516856 2 C s - 18 0.434189 2 C pz 39 0.395661 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.415095D-01 - MO Center= -3.4D-01, -6.9D-02, 1.8D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.625089 2 C s 6 -1.025833 1 C s - 7 -1.005288 1 C px 30 -0.822308 6 C s - 31 0.806938 6 C px 50 0.802823 11 H s - 45 -0.790736 10 C s 46 0.576285 10 C px - 17 -0.517925 2 C py 24 0.449554 5 H s - - Vector 26 Occ=0.000000D+00 E= 2.444927D-01 - MO Center= 2.6D-01, 6.1D-02, 2.7D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -1.010743 8 H s 35 0.987652 7 H s - 8 -0.872686 1 C py 32 0.852948 6 C py - 15 0.840879 2 C s 50 -0.801570 11 H s - 22 0.792575 4 H s 52 0.789148 12 H s - 24 -0.673803 5 H s 46 -0.666690 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.463888D-01 - MO Center= 3.3D-01, 1.7D-01, 7.1D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.314125 2 C px 30 -1.359794 6 C s - 46 -1.331308 10 C px 32 -1.192909 6 C py - 15 1.126533 2 C s 31 1.037328 6 C px - 52 1.021157 12 H s 50 -0.988918 11 H s - 6 0.941731 1 C s 7 0.853185 1 C px - - Vector 28 Occ=0.000000D+00 E= 3.999484D-01 - MO Center= 1.4D-01, 9.4D-01, -3.9D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.831638 2 C py 45 -2.431215 10 C s - 47 2.371655 10 C py 15 1.559510 2 C s - 31 -1.172521 6 C px 37 0.748552 8 H s - 7 0.705803 1 C px 30 0.688621 6 C s - 52 -0.495440 12 H s 22 0.475597 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.463680D-01 - MO Center= -2.0D-01, -4.0D-01, 4.7D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.548948 1 C py 31 0.482578 6 C px - 7 -0.466329 1 C px 27 -0.414046 6 C px - 47 -0.414811 10 C py 43 0.409285 10 C py - 3 0.406158 1 C px 21 -0.374721 4 H s - 4 -0.330818 1 C py 23 0.287819 5 H s - - - center of mass - -------------- - x = -0.00814262 y = 0.07723325 z = 0.09384773 - - moments of inertia (a.u.) - ------------------ - 196.545986466290 -10.888406583172 6.122770519915 - -10.888406583172 213.248098444755 19.498113433819 - 6.122770519915 19.498113433819 381.643757061781 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.259277 0.280533 0.280533 -0.820343 - 1 0 1 0 -0.232325 -0.990693 -0.990693 1.749060 - 1 0 0 1 -0.024300 -1.355329 -1.355329 2.686357 - - 2 2 0 0 -19.382492 -74.235699 -74.235699 129.088905 - 2 1 1 0 0.804921 -3.749103 -3.749103 8.303128 - 2 1 0 1 0.180564 2.022031 2.022031 -3.863498 - 2 0 2 0 -20.578808 -68.520245 -68.520245 116.461682 - 2 0 1 1 -0.616903 5.829439 5.829439 -12.275782 - 2 0 0 2 -20.938496 -17.105786 -17.105786 13.273076 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.437073 -1.293123 0.292735 0.001571 -0.003419 -0.002592 - 2 C 0.025166 0.218320 0.210794 0.010976 -0.019070 -0.008791 - 3 H -2.983398 -1.939109 -1.605850 -0.001888 -0.001297 -0.002307 - 4 H -3.938521 -0.082860 1.015907 0.003366 0.000464 -0.001168 - 5 H -2.264071 -2.976061 1.488925 -0.000956 -0.002847 -0.001070 - 6 C 2.377925 -1.264094 0.146223 0.003623 -0.004197 0.022989 - 7 H 2.399901 -3.044258 1.236844 0.003448 -0.001988 0.023012 - 8 H 4.104117 -0.157528 0.295666 0.001716 0.000371 -0.000208 - 9 H 1.075266 -0.191879 -2.118098 -0.038695 0.050360 -0.016099 - 10 C 0.096180 2.770129 -0.220733 0.005313 -0.006308 -0.023292 - 11 H -1.537400 3.906469 0.144571 0.007505 -0.006912 0.009887 - 12 H 1.950577 3.646890 -0.345720 0.004021 -0.005155 -0.000362 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 5 energy= -156.225705 - string: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 579.8 - Time prior to 1st pass: 579.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.944D+05 #integrals = 8.831D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2242836128 -2.76D+02 8.16D-04 6.29D-04 580.5 - d= 0,ls=0.0,diis 2 -156.2244359002 -1.52D-04 2.70D-04 2.68D-05 580.9 - d= 0,ls=0.0,diis 3 -156.2244280343 7.87D-06 1.87D-04 8.72D-05 581.2 - d= 0,ls=0.0,diis 4 -156.2244404795 -1.24D-05 3.96D-05 4.42D-06 581.5 - d= 0,ls=0.0,diis 5 -156.2244411185 -6.39D-07 1.18D-05 2.42D-07 581.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2244411510 -3.26D-08 3.01D-06 1.72D-08 582.0 - d= 0,ls=0.0,diis 7 -156.2244411537 -2.63D-09 1.02D-06 6.73D-10 582.3 - - - Total DFT energy = -156.224441153666 - One electron energy = -446.036554013236 - Coulomb energy = 194.177591634472 - Exchange-Corr. energy = -24.522467177734 - Nuclear repulsion energy = 120.156988402832 - - Numeric. integr. density = 31.999987898652 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009051D+01 - MO Center= 1.3D+00, -6.6D-01, 2.3D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985559 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.406215D-01 - MO Center= 9.4D-02, 8.9D-02, -5.4D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.452432 2 C s 45 0.180474 10 C s - 6 0.175225 1 C s 10 -0.174256 2 C s - 11 0.164557 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.024827D-01 - MO Center= -8.3D-01, -4.0D-01, 9.5D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.571138 1 C s 45 -0.199931 10 C s - 1 -0.188058 1 C s 2 0.178505 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.656816D-01 - MO Center= 5.5D-01, 2.1D-01, 9.3D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.408178 6 C s 45 -0.401561 10 C s - 13 -0.175633 2 C py 26 0.161682 6 C s - 25 -0.157540 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.319866D-01 - MO Center= 3.1D-01, 4.0D-01, 4.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.459427 2 C s 45 -0.332011 10 C s - 30 -0.296618 6 C s 43 -0.181548 10 C py - 6 -0.163687 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.755337D-01 - MO Center= -1.9D-01, -1.8D-02, -2.0D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.187728 1 C px 15 0.166501 2 C s - - Vector 10 Occ=2.000000D+00 E=-4.484544D-01 - MO Center= 6.0D-02, -5.7D-02, 1.7D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.219419 1 C py 27 0.200993 6 C px - 30 0.192267 6 C s 42 -0.165307 10 C px - 8 0.154756 1 C py 12 -0.150120 2 C px - - Vector 11 Occ=2.000000D+00 E=-4.312215D-01 - MO Center= -5.5D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.260489 1 C pz 9 0.205352 1 C pz - 28 0.178745 6 C py 19 -0.156235 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.835706D-01 - MO Center= -2.6D-01, -4.1D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.194143 1 C pz 28 -0.179072 6 C py - 23 0.172314 5 H s 24 0.169907 5 H s - 27 0.169001 6 C px 9 0.158788 1 C pz - 43 -0.158305 10 C py 12 -0.157139 2 C px - - Vector 13 Occ=2.000000D+00 E=-3.755498D-01 - MO Center= 1.2D-01, 6.4D-02, 1.7D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.224122 10 C px 28 -0.197884 6 C py - 4 0.196836 1 C py 46 0.166087 10 C px - 8 0.157614 1 C py 36 -0.152796 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.589232D-01 - MO Center= -1.4D-02, 2.8D-01, 4.5D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.229519 2 C px 3 0.224072 1 C px - 42 0.205098 10 C px 7 0.177759 1 C px - 27 0.173299 6 C px 52 0.165905 12 H s - 46 0.162474 10 C px 16 -0.150984 2 C px - 51 0.151196 12 H s - - Vector 15 Occ=2.000000D+00 E=-3.394818D-01 - MO Center= -2.6D-02, 1.3D-01, -8.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.253410 2 C py 43 -0.204530 10 C py - 39 -0.194368 9 H s 17 0.191367 2 C py - 44 0.163403 10 C pz 29 0.153528 6 C pz - - Vector 16 Occ=2.000000D+00 E=-1.720962D-01 - MO Center= 6.4D-01, 2.5D-01, -1.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.413499 6 C pz 48 -0.405320 10 C pz - 29 0.318624 6 C pz 44 -0.310305 10 C pz - 18 0.204059 2 C pz 39 0.172498 9 H s - 45 0.164057 10 C s - - Vector 17 Occ=0.000000D+00 E= 6.028525D-03 - MO Center= 4.0D-01, 4.5D-01, -4.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.677267 9 H s 45 -0.621633 10 C s - 48 0.490460 10 C pz 33 0.420168 6 C pz - 30 -0.315172 6 C s 44 0.279278 10 C pz - 29 0.260032 6 C pz 50 0.259164 11 H s - 18 -0.218059 2 C pz 38 0.206496 9 H s - - Vector 18 Occ=0.000000D+00 E= 3.548207D-02 - MO Center= 1.3D-01, -9.2D-02, -4.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.991012 9 H s 18 0.760770 2 C pz - 20 0.534876 3 H s 14 0.369184 2 C pz - 15 -0.353862 2 C s 33 -0.319754 6 C pz - 6 -0.276147 1 C s 9 0.204352 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.278330D-01 - MO Center= -3.4D-01, -1.1D-01, 2.9D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.384882 1 C s 22 -0.854292 4 H s - 24 -0.851836 5 H s 37 -0.656660 8 H s - 52 -0.658658 12 H s 30 0.603517 6 C s - 45 0.565818 10 C s 47 0.521751 10 C py - 50 -0.480971 11 H s 35 -0.475289 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.604827D-01 - MO Center= -8.2D-01, 4.3D-01, 2.4D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.007070 11 H s 22 0.960425 4 H s - 24 -0.866402 5 H s 46 0.792515 10 C px - 52 -0.737338 12 H s 7 0.698057 1 C px - 8 -0.610129 1 C py 6 0.371603 1 C s - 47 -0.311965 10 C py 15 -0.301184 2 C s - - Vector 21 Occ=0.000000D+00 E= 1.645687D-01 - MO Center= 6.3D-02, -4.4D-01, 3.5D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.953402 7 H s 8 0.817205 1 C py - 37 -0.805724 8 H s 24 0.768510 5 H s - 32 0.679405 6 C py 22 -0.647041 4 H s - 6 0.503943 1 C s 50 0.501725 11 H s - 15 -0.421492 2 C s 52 -0.361649 12 H s - - Vector 22 Occ=0.000000D+00 E= 1.768517D-01 - MO Center= -4.1D-01, -1.2D-01, -1.8D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.721742 1 C s 20 -1.156716 3 H s - 45 -0.792227 10 C s 37 0.722752 8 H s - 30 -0.690597 6 C s 52 0.693108 12 H s - 22 -0.659526 4 H s 24 -0.540388 5 H s - 50 0.519755 11 H s 31 -0.423977 6 C px - - Vector 23 Occ=0.000000D+00 E= 2.001272D-01 - MO Center= 2.9D-01, 7.1D-01, 4.3D-02, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.725140 10 C s 30 -1.056793 6 C s - 52 -1.006937 12 H s 50 -0.947586 11 H s - 35 0.727887 7 H s 37 0.676315 8 H s - 15 -0.635150 2 C s 20 -0.611841 3 H s - 9 -0.546570 1 C pz 17 -0.415171 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.060586D-01 - MO Center= -3.6D-01, -8.5D-01, 2.5D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.374006 6 C s 20 -1.196035 3 H s - 9 -1.101197 1 C pz 35 -0.828048 7 H s - 24 0.804683 5 H s 37 -0.664570 8 H s - 22 0.639335 4 H s 15 -0.539162 2 C s - 39 0.407663 9 H s 18 0.392022 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.412045D-01 - MO Center= -2.8D-01, -1.9D-01, 2.0D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.624545 2 C s 6 -1.024169 1 C s - 45 -0.826501 10 C s 47 0.821438 10 C py - 35 0.800648 7 H s 30 -0.789569 6 C s - 7 -0.761413 1 C px 8 -0.758389 1 C py - 31 0.594295 6 C px 16 -0.561202 2 C px - - Vector 26 Occ=0.000000D+00 E= 2.448471D-01 - MO Center= 1.4D-01, 3.0D-01, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.016765 12 H s 46 1.007675 10 C px - 50 0.998553 11 H s 15 0.836166 2 C s - 35 -0.801675 7 H s 37 0.791285 8 H s - 24 0.784683 5 H s 7 -0.756191 1 C px - 32 -0.696362 6 C py 22 -0.675537 4 H s - - Vector 27 Occ=0.000000D+00 E= 3.465824D-01 - MO Center= 2.9D-01, 2.5D-01, 5.9D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.728187 2 C py 16 1.544225 2 C px - 47 1.484731 10 C py 32 -1.421920 6 C py - 45 -1.359679 10 C s 7 1.138526 1 C px - 15 1.142710 2 C s 37 1.013747 8 H s - 35 -0.986116 7 H s 6 0.937888 1 C s - - Vector 28 Occ=0.000000D+00 E= 3.996930D-01 - MO Center= 8.5D-01, -3.0D-01, 1.7D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.406107 6 C s 16 2.238732 2 C px - 31 2.208021 6 C px 17 -1.762420 2 C py - 15 1.523861 2 C s 32 -0.960772 6 C py - 47 -0.880892 10 C py 8 0.833009 1 C py - 46 -0.799803 10 C px 52 0.753269 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.463006D-01 - MO Center= -4.6D-01, 5.9D-02, -2.7D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.628928 1 C py 46 -0.500129 10 C px - 4 -0.482921 1 C py 31 0.413158 6 C px - 42 0.390018 10 C px 27 -0.386640 6 C px - 23 0.376853 5 H s 9 -0.324529 1 C pz - 21 -0.284890 4 H s 51 0.263838 12 H s - - - center of mass - -------------- - x = 0.01723257 y = 0.03355414 z = 0.10065838 - - moments of inertia (a.u.) - ------------------ - 197.034520143334 -12.500096828208 -2.850661416492 - -12.500096828208 218.083302283763 34.895491713658 - -2.850661416492 34.895491713658 376.757685956456 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.330209 -0.013526 -0.013526 -0.303158 - 1 0 1 0 -0.116077 -0.489925 -0.489925 0.863772 - 1 0 0 1 -0.046739 -1.435961 -1.435961 2.825183 - - 2 2 0 0 -19.418270 -74.059328 -74.059328 128.700387 - 2 1 1 0 0.733740 -4.322750 -4.322750 9.379241 - 2 1 0 1 -0.409130 -0.801045 -0.801045 1.192959 - 2 0 2 0 -20.227778 -67.110331 -67.110331 113.992884 - 2 0 1 1 0.368293 10.696835 10.696835 -21.025377 - 2 0 0 2 -21.261529 -18.714494 -18.714494 16.167458 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.431277 -1.303261 0.294423 -0.001789 0.002204 -0.003347 - 2 C 0.136741 0.023728 0.236948 -0.009323 0.016412 -0.013864 - 3 H -3.005333 -1.900616 -1.611112 -0.001600 -0.001389 -0.002120 - 4 H -3.919647 -0.060625 1.023784 -0.002675 0.000187 -0.001617 - 5 H -2.291977 -2.982621 1.478912 0.002108 0.002200 -0.001455 - 6 C 2.383492 -1.255128 0.435776 0.000584 0.001846 -0.024262 - 7 H 2.439002 -3.087400 1.295018 -0.003029 0.011554 0.007037 - 8 H 4.105567 -0.145343 0.272766 -0.002181 0.005814 -0.002193 - 9 H 0.666802 0.524229 -2.232777 0.023959 -0.058667 0.001685 - 10 C 0.124655 2.704423 -0.497492 -0.004682 0.010377 0.019934 - 11 H -1.515266 3.838804 0.107434 -0.002389 0.008599 0.020587 - 12 H 1.936033 3.658774 -0.326773 0.001017 0.000864 -0.000386 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 6 energy= -156.224441 - string: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 583.0 - Time prior to 1st pass: 583.0 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.946D+05 #integrals = 8.859D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3175846183 -2.77D+02 8.04D-04 1.01D-03 583.8 - d= 0,ls=0.0,diis 2 -156.3177720552 -1.87D-04 3.55D-04 1.72D-04 584.1 - d= 0,ls=0.0,diis 3 -156.3177796693 -7.61D-06 1.66D-04 1.21D-04 584.4 - d= 0,ls=0.0,diis 4 -156.3177947472 -1.51D-05 3.93D-05 5.63D-06 584.7 - d= 0,ls=0.0,diis 5 -156.3177954307 -6.84D-07 1.21D-05 4.40D-07 585.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3177954920 -6.12D-08 2.45D-06 9.04D-09 585.3 - d= 0,ls=0.0,diis 7 -156.3177954933 -1.34D-09 9.90D-07 7.81D-10 585.6 - - - Total DFT energy = -156.317795493299 - One electron energy = -447.128888892443 - Coulomb energy = 194.811807756605 - Exchange-Corr. energy = -24.585286825838 - Nuclear repulsion energy = 120.584572468376 - - Numeric. integr. density = 32.000026662455 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009303D+01 - MO Center= 1.3D+00, -6.4D-01, 3.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985412 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.225711D-01 - MO Center= 8.1D-02, 1.1D-01, -7.2D-04, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.369394 2 C s 45 0.253481 10 C s - 6 0.191896 1 C s 10 -0.164327 2 C s - 11 0.163469 2 C s 30 0.162096 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.961414D-01 - MO Center= -8.0D-01, -2.7D-01, 5.9D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.560801 1 C s 45 -0.295567 10 C s - 1 -0.183341 1 C s 2 0.173365 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.738047D-01 - MO Center= 5.7D-01, 1.1D-01, 7.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.421494 6 C s 45 -0.400459 10 C s - 26 0.170698 6 C s 25 -0.164160 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.177183D-01 - MO Center= 3.0D-01, 1.4D-01, 9.1D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.474755 2 C s 30 -0.277089 6 C s - 45 -0.254745 10 C s 6 -0.182020 1 C s - 43 -0.182777 10 C py 27 -0.166708 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.672400D-01 - MO Center= -6.6D-02, 3.3D-01, -8.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.179076 10 C py 49 0.151864 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.451134D-01 - MO Center= 1.7D-01, -1.0D-01, 1.7D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.207823 1 C py 12 -0.196807 2 C px - 42 -0.192012 10 C px 27 0.180594 6 C px - 30 0.169751 6 C s - - Vector 11 Occ=2.000000D+00 E=-4.329235D-01 - MO Center= -7.1D-02, -2.0D-01, 7.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.221195 6 C py 44 0.166050 10 C pz - 21 0.152831 4 H s 32 0.151409 6 C py - - Vector 12 Occ=2.000000D+00 E=-3.935502D-01 - MO Center= -8.6D-01, -3.4D-01, -1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.319344 1 C pz 9 0.254744 1 C pz - 19 -0.212683 3 H s 20 -0.200074 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.739033D-01 - MO Center= -1.6D-01, -3.1D-01, 2.5D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.210027 6 C px 3 0.202830 1 C px - 4 -0.196796 1 C py 21 -0.184285 4 H s - 22 -0.181046 4 H s 36 0.171677 8 H s - 37 0.168164 8 H s 8 -0.159917 1 C py - 7 0.157371 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.533681D-01 - MO Center= -8.6D-02, 6.5D-01, -3.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.266186 10 C px 12 -0.235694 2 C px - 46 0.215240 10 C px 52 0.211468 12 H s - 51 0.195683 12 H s 3 0.193729 1 C px - 50 -0.153644 11 H s 7 0.152523 1 C px - - Vector 15 Occ=2.000000D+00 E=-3.224285D-01 - MO Center= 1.3D-01, 2.2D-01, -1.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.299985 2 C py 17 0.221933 2 C py - 44 0.220808 10 C pz 43 -0.209820 10 C py - 48 0.183354 10 C pz 47 -0.157994 10 C py - 35 0.151862 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.238009D-01 - MO Center= 6.1D-01, -1.7D-01, 9.8D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.361663 6 C pz 18 0.329307 2 C pz - 29 0.327179 6 C pz 14 0.288674 2 C pz - 48 -0.186790 10 C pz 44 -0.184618 10 C pz - 39 0.156017 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.183689D-02 - MO Center= 4.0D-01, -3.0D-01, 1.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.641219 2 C pz 33 -0.580279 6 C pz - 20 0.446560 3 H s 14 0.367793 2 C pz - 39 0.356551 9 H s 29 -0.291997 6 C pz - 6 -0.201243 1 C s 32 -0.190001 6 C py - 9 0.173256 1 C pz 52 -0.155458 12 H s - - Vector 18 Occ=0.000000D+00 E= 1.006887D-01 - MO Center= -3.1D-01, 7.0D-01, -4.4D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.208789 10 C s 39 -0.958645 9 H s - 6 0.866149 1 C s 50 -0.728702 11 H s - 22 -0.611965 4 H s 20 -0.466506 3 H s - 48 -0.426172 10 C pz 30 0.412119 6 C s - 7 -0.384168 1 C px 15 0.380140 2 C s - - Vector 19 Occ=0.000000D+00 E= 1.443227D-01 - MO Center= 2.4D-01, 9.5D-02, 6.0D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.984308 1 C s 24 -0.981980 5 H s - 52 -0.888497 12 H s 37 -0.700940 8 H s - 39 0.639746 9 H s 30 0.595735 6 C s - 46 0.596896 10 C px 31 0.479640 6 C px - 48 0.421232 10 C pz 35 -0.418558 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.664446D-01 - MO Center= 2.7D-01, 1.7D-01, 8.5D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.957963 7 H s 50 0.829566 11 H s - 46 0.693457 10 C px 52 -0.683699 12 H s - 39 -0.637436 9 H s 32 0.603133 6 C py - 37 -0.579731 8 H s 48 -0.537671 10 C pz - 24 0.489431 5 H s 7 0.482844 1 C px - - Vector 21 Occ=0.000000D+00 E= 1.707983D-01 - MO Center= -5.6D-01, -1.2D-01, 1.1D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.145432 4 H s 8 -0.896454 1 C py - 24 -0.779106 5 H s 37 0.765748 8 H s - 39 -0.730500 9 H s 45 0.650331 10 C s - 47 -0.506523 10 C py 32 -0.416029 6 C py - 30 -0.394477 6 C s 50 0.367028 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.788586D-01 - MO Center= -7.4D-01, -2.1D-01, -1.5D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.793623 1 C s 20 -1.165386 3 H s - 22 -0.839441 4 H s 45 -0.809907 10 C s - 30 -0.693043 6 C s 50 0.637843 11 H s - 37 0.566538 8 H s 35 0.484539 7 H s - 52 0.468049 12 H s 24 -0.448196 5 H s - - Vector 23 Occ=0.000000D+00 E= 2.007157D-01 - MO Center= 7.8D-01, 5.8D-01, 1.5D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.427038 10 C s 30 1.412124 6 C s - 52 1.062606 12 H s 35 -0.939575 7 H s - 50 0.837214 11 H s 37 -0.823816 8 H s - 48 -0.586858 10 C pz 17 0.477912 2 C py - 15 0.364059 2 C s 47 -0.327540 10 C py - - Vector 24 Occ=0.000000D+00 E= 2.097643D-01 - MO Center= -9.8D-01, -5.0D-01, -2.0D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.301603 3 H s 9 1.193226 1 C pz - 24 -0.889695 5 H s 22 -0.654407 4 H s - 30 -0.646276 6 C s 39 -0.622006 9 H s - 15 0.543838 2 C s 50 0.538798 11 H s - 48 -0.439163 10 C pz 45 -0.429947 10 C s - - Vector 25 Occ=0.000000D+00 E= 2.353245D-01 - MO Center= -7.5D-03, -1.0D-01, 2.7D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.011260 7 H s 24 -0.887380 5 H s - 22 0.843517 4 H s 50 -0.834748 11 H s - 46 -0.785269 10 C px 8 -0.764727 1 C py - 52 0.723326 12 H s 45 -0.643076 10 C s - 32 0.596260 6 C py 37 -0.593214 8 H s - - Vector 26 Occ=0.000000D+00 E= 2.563835D-01 - MO Center= -4.5D-01, 1.2D-02, 3.1D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.779681 2 C s 6 -1.207232 1 C s - 7 -1.096322 1 C px 47 0.967798 10 C py - 45 -0.902090 10 C s 16 -0.707240 2 C px - 30 -0.665985 6 C s 52 -0.475897 12 H s - 8 -0.467203 1 C py 46 0.459908 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.378260D-01 - MO Center= 3.5D-01, 6.7D-02, 3.5D-02, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.802905 2 C py 32 -1.326481 6 C py - 47 1.311136 10 C py 45 -1.295815 10 C s - 16 1.241280 2 C px 37 1.207458 8 H s - 7 1.162353 1 C px 35 -1.040055 7 H s - 6 1.018251 1 C s 31 -0.545069 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.077112D-01 - MO Center= 9.9D-01, -4.9D-01, 2.6D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.941001 6 C s 16 2.680175 2 C px - 31 2.391443 6 C px 15 2.295103 2 C s - 17 -1.352769 2 C py 32 -1.269938 6 C py - 8 0.865771 1 C py 46 -0.740675 10 C px - 52 0.564549 12 H s 6 0.546345 1 C s - - Vector 29 Occ=0.000000D+00 E= 6.493789D-01 - MO Center= -5.5D-01, 2.7D-01, -1.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.614707 1 C py 47 -0.560779 10 C py - 4 -0.491029 1 C py 46 -0.451752 10 C px - 42 0.408105 10 C px 23 0.351977 5 H s - 15 -0.328185 2 C s 51 0.329017 12 H s - 27 -0.323876 6 C px 9 -0.319985 1 C pz - - - center of mass - -------------- - x = 0.01880206 y = 0.01408058 z = 0.11985470 - - moments of inertia (a.u.) - ------------------ - 194.872540642053 -14.768325868279 -7.772966094359 - -14.768325868279 223.098494131886 44.710435322879 - -7.772966094359 44.710435322879 366.515050805192 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.207095 0.095054 0.095054 -0.397203 - 1 0 1 0 0.006668 -0.334361 -0.334361 0.675390 - 1 0 0 1 -0.087799 -1.616768 -1.616768 3.145737 - - 2 2 0 0 -19.165405 -73.431839 -73.431839 127.698274 - 2 1 1 0 0.395736 -5.102034 -5.102034 10.599803 - 2 1 0 1 -0.290284 -2.216806 -2.216806 4.143329 - 2 0 2 0 -19.447524 -64.699399 -64.699399 109.951273 - 2 0 1 1 0.216508 13.695230 13.695230 -27.173951 - 2 0 0 2 -21.161663 -20.581551 -20.581551 20.001439 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.429035 -1.300285 0.296126 -0.001979 0.003087 -0.006639 - 2 C 0.148200 -0.039048 0.398950 -0.002850 0.007806 -0.020427 - 3 H -2.998044 -1.789312 -1.656351 -0.005709 -0.002724 -0.003583 - 4 H -3.918827 -0.064818 1.044477 -0.002427 0.001627 -0.002623 - 5 H -2.331721 -3.035168 1.390442 0.005599 0.005728 -0.002197 - 6 C 2.364557 -1.216840 0.590547 0.001595 0.001578 -0.019217 - 7 H 2.468580 -3.118121 1.287129 -0.005506 0.010499 0.004114 - 8 H 4.086931 -0.126917 0.279314 -0.000510 0.006727 -0.004571 - 9 H 0.360880 1.318739 -2.439876 0.020809 -0.064661 0.021818 - 10 C 0.160590 2.574437 -0.689455 -0.005263 0.012168 0.004655 - 11 H -1.445341 3.756136 0.010282 -0.004487 0.012378 0.026658 - 12 H 1.914465 3.625274 -0.346684 0.000728 0.005787 0.002011 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 7 energy= -156.317795 - string: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 586.2 - Time prior to 1st pass: 586.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.828D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3602172307 -2.76D+02 5.22D-04 4.32D-04 587.0 - d= 0,ls=0.0,diis 2 -156.3602953883 -7.82D-05 1.39D-04 1.40D-05 587.3 - d= 0,ls=0.0,diis 3 -156.3602953408 4.75D-08 6.38D-05 1.78D-05 587.6 - d= 0,ls=0.0,diis 4 -156.3602975867 -2.25D-06 1.45D-05 5.98D-07 587.9 - d= 0,ls=0.0,diis 5 -156.3602976507 -6.41D-08 5.04D-06 1.04D-07 588.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3602976648 -1.41D-08 9.63D-07 1.18D-09 588.5 - d= 0,ls=0.0,diis 7 -156.3602976650 -1.81D-10 4.17D-07 1.44D-10 588.8 - - - Total DFT energy = -156.360297665028 - One electron energy = -446.274699273236 - Coulomb energy = 194.413043931473 - Exchange-Corr. energy = -24.601167894116 - Nuclear repulsion energy = 120.102525570850 - - Numeric. integr. density = 31.999971470160 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009789D+01 - MO Center= 1.2D+00, -6.2D-01, 3.6D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985211 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.098408D-01 - MO Center= 5.5D-02, 6.9D-02, 3.5D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.339259 2 C s 45 0.253123 10 C s - 6 0.218828 1 C s 30 0.186998 6 C s - 11 0.168881 2 C s 10 -0.162496 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.916686D-01 - MO Center= -7.4D-01, -1.1D-01, 6.4D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.537989 1 C s 45 -0.353908 10 C s - 1 -0.176083 1 C s 2 0.166619 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.770128D-01 - MO Center= 4.9D-01, 1.4D-01, 4.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.412506 6 C s 45 -0.397678 10 C s - 26 0.169776 6 C s 25 -0.162163 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.163818D-01 - MO Center= 3.5D-01, -1.0D-01, 1.3D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.477037 2 C s 30 -0.281285 6 C s - 45 -0.207387 10 C s 6 -0.186370 1 C s - 27 -0.183864 6 C px 43 -0.158146 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.533008D-01 - MO Center= 2.5D-01, -2.5D-02, 1.2D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.226116 6 C py 3 -0.152918 1 C px - 43 -0.153158 10 C py - - Vector 10 Occ=2.000000D+00 E=-4.442009D-01 - MO Center= 1.4D-01, -6.9D-04, 8.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.193580 1 C py 27 0.187768 6 C px - 12 -0.180096 2 C px 42 -0.174602 10 C px - 51 -0.151916 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.375888D-01 - MO Center= -3.6D-01, 3.3D-01, -1.8D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.245724 10 C pz 38 -0.175779 9 H s - 48 0.172803 10 C pz 39 -0.156341 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.885449D-01 - MO Center= -9.7D-01, -2.4D-02, -2.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.314763 1 C pz 9 0.251191 1 C pz - 19 -0.210916 3 H s 20 -0.198383 3 H s - 44 -0.182333 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.722406D-01 - MO Center= -3.4D-01, -4.1D-01, 2.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.217683 1 C py 27 -0.209431 6 C px - 3 -0.196645 1 C px 8 0.176727 1 C py - 23 -0.177208 5 H s 21 0.165904 4 H s - 22 0.163662 4 H s 24 -0.163218 5 H s - 36 -0.154901 8 H s 37 -0.153938 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.576175D-01 - MO Center= 4.5D-02, 7.6D-01, -1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.281506 10 C px 12 -0.237564 2 C px - 46 0.232356 10 C px 52 0.197865 12 H s - 51 0.193718 12 H s 3 0.177959 1 C px - 27 0.156809 6 C px 50 -0.154933 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.301446D-01 - MO Center= 2.0D-01, -1.5D-03, 7.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.285908 2 C py 43 -0.237862 10 C py - 17 0.198279 2 C py 47 -0.182162 10 C py - 28 -0.171557 6 C py 35 0.169178 7 H s - 44 0.167302 10 C pz 4 -0.165804 1 C py - 34 0.150015 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.378616D-01 - MO Center= 5.6D-01, -2.6D-01, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.362681 6 C pz 29 0.334999 6 C pz - 18 0.316503 2 C pz 14 0.299453 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.461070D-02 - MO Center= 4.3D-01, -2.6D-01, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.602685 6 C pz 18 0.589351 2 C pz - 20 0.403325 3 H s 14 0.358212 2 C pz - 39 0.338078 9 H s 29 -0.313108 6 C pz - 32 -0.194249 6 C py 17 0.179835 2 C py - 6 -0.161214 1 C s 9 0.155368 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.159156D-01 - MO Center= -3.5D-01, 3.1D-01, -1.3D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.216909 1 C s 45 1.193829 10 C s - 22 -0.713202 4 H s 39 -0.669668 9 H s - 50 -0.663977 11 H s 30 0.597666 6 C s - 52 -0.598739 12 H s 24 -0.589536 5 H s - 20 -0.585572 3 H s 37 -0.543033 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.553314D-01 - MO Center= 5.1D-02, 4.7D-01, -4.6D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.902363 12 H s 46 -0.799889 10 C px - 24 0.763209 5 H s 50 -0.680591 11 H s - 37 0.663665 8 H s 39 -0.650371 9 H s - 22 -0.545875 4 H s 30 -0.508196 6 C s - 8 0.476714 1 C py 31 -0.460299 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.692268D-01 - MO Center= 3.9D-01, -5.7D-01, 3.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.095154 7 H s 37 -0.816343 8 H s - 24 0.800398 5 H s 32 0.768253 6 C py - 8 0.685722 1 C py 52 -0.429633 12 H s - 50 0.423747 11 H s 22 -0.367021 4 H s - 46 0.346656 10 C px 33 -0.308946 6 C pz - - Vector 21 Occ=0.000000D+00 E= 1.819735D-01 - MO Center= -1.1D-01, 3.4D-01, -3.1D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.096841 9 H s 45 -0.981384 10 C s - 22 -0.902833 4 H s 30 0.873130 6 C s - 48 0.671038 10 C pz 37 -0.657591 8 H s - 52 0.581818 12 H s 8 0.499895 1 C py - 35 -0.491211 7 H s 50 -0.462875 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.822696D-01 - MO Center= -8.6D-01, -7.9D-02, -2.0D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.877545 1 C s 45 -1.195518 10 C s - 20 -1.073650 3 H s 24 -0.777016 5 H s - 50 0.750435 11 H s 22 -0.690752 4 H s - 39 0.559702 9 H s 30 -0.511263 6 C s - 52 0.459594 12 H s 37 0.423246 8 H s - - Vector 23 Occ=0.000000D+00 E= 2.018872D-01 - MO Center= 2.1D-01, -5.0D-02, 1.8D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.434444 6 C s 45 -0.942789 10 C s - 35 -0.907681 7 H s 37 -0.752101 8 H s - 52 0.721445 12 H s 9 -0.699230 1 C pz - 20 -0.686347 3 H s 22 0.647438 4 H s - 50 0.628289 11 H s 48 -0.523521 10 C pz - - Vector 24 Occ=0.000000D+00 E= 2.088151D-01 - MO Center= -8.7D-01, 4.3D-01, -3.7D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.082191 3 H s 50 0.988543 11 H s - 9 0.937881 1 C pz 39 -0.938261 9 H s - 48 -0.825071 10 C pz 22 -0.716668 4 H s - 45 -0.544988 10 C s 24 -0.468609 5 H s - 52 0.462239 12 H s 47 -0.401385 10 C py - - Vector 25 Occ=0.000000D+00 E= 2.337587D-01 - MO Center= 5.8D-02, -4.0D-02, 2.6D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.008471 5 H s 52 -0.925315 12 H s - 35 -0.888158 7 H s 46 0.827345 10 C px - 8 0.774845 1 C py 22 -0.738648 4 H s - 50 0.716202 11 H s 45 0.642976 10 C s - 37 0.630348 8 H s 15 -0.554792 2 C s - - Vector 26 Occ=0.000000D+00 E= 2.583567D-01 - MO Center= -3.7D-01, 7.5D-02, -5.2D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.833057 2 C s 6 -1.136207 1 C s - 7 -1.055065 1 C px 45 -1.034596 10 C s - 47 1.019069 10 C py 30 -0.732506 6 C s - 16 -0.650150 2 C px 8 -0.477266 1 C py - 52 -0.428451 12 H s 46 0.422685 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.431272D-01 - MO Center= 2.8D-01, 5.4D-02, 4.4D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.853206 2 C py 32 -1.329838 6 C py - 16 1.281894 2 C px 47 1.261139 10 C py - 7 1.220231 1 C px 45 -1.226238 10 C s - 37 1.188257 8 H s 6 1.056871 1 C s - 35 -1.057732 7 H s 31 -0.566261 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.212361D-01 - MO Center= 1.0D+00, -4.9D-01, 3.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.948659 6 C s 16 2.706789 2 C px - 31 2.470962 6 C px 15 2.300749 2 C s - 17 -1.384973 2 C py 32 -1.280324 6 C py - 8 0.901678 1 C py 46 -0.770959 10 C px - 52 0.603692 12 H s 18 0.535943 2 C pz - - Vector 29 Occ=0.000000D+00 E= 6.521871D-01 - MO Center= -4.9D-01, 2.3D-01, -6.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.598930 1 C py 46 -0.512004 10 C px - 4 -0.479120 1 C py 47 -0.431907 10 C py - 42 0.420475 10 C px 23 0.366852 5 H s - 27 -0.348954 6 C px 51 0.343298 12 H s - 43 0.290348 10 C py 15 -0.288434 2 C s - - - center of mass - -------------- - x = 0.00494496 y = 0.03281937 z = 0.10702011 - - moments of inertia (a.u.) - ------------------ - 200.588281323149 -15.008450426694 -11.130832104139 - -15.008450426694 225.370836864975 50.674117857332 - -11.130832104139 50.674117857332 366.701347512789 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.170784 0.398129 0.398129 -0.967042 - 1 0 1 0 0.038973 -0.726467 -0.726467 1.491906 - 1 0 0 1 -0.136177 -1.368540 -1.368540 2.600903 - - 2 2 0 0 -19.076974 -72.887258 -72.887258 126.697542 - 2 1 1 0 0.293842 -5.130752 -5.130752 10.555347 - 2 1 0 1 -0.148059 -3.188741 -3.188741 6.229423 - 2 0 2 0 -19.256160 -65.590288 -65.590288 111.924417 - 2 0 1 1 -0.216110 15.629483 15.629483 -31.475076 - 2 0 0 2 -20.833151 -21.779051 -21.779051 22.724951 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.418276 -1.316909 0.300340 -0.001355 0.001733 -0.003438 - 2 C 0.145817 -0.028696 0.346280 -0.001172 0.002776 0.000166 - 3 H -3.071951 -1.634305 -1.661850 -0.004717 -0.001892 -0.003640 - 4 H -3.867108 -0.145292 1.214429 -0.001556 0.001639 -0.002059 - 5 H -2.298183 -3.146635 1.237957 0.003307 0.002994 -0.001702 - 6 C 2.355041 -1.178010 0.676167 0.000122 0.002421 -0.008331 - 7 H 2.467454 -3.121091 1.288698 -0.003816 0.004398 0.000992 - 8 H 4.089559 -0.117640 0.345162 -0.000334 0.005288 -0.004738 - 9 H -0.081534 1.968345 -2.732398 0.009096 -0.027304 0.007546 - 10 C 0.127703 2.580117 -0.755252 -0.000558 0.002314 0.003850 - 11 H -1.387561 3.762014 0.035097 0.001405 0.002701 0.011002 - 12 H 1.920572 3.587499 -0.531408 -0.000422 0.002931 0.000353 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.10 | - ---------------------------------------- - | WALL | 0.01 | 0.10 | - ---------------------------------------- -string: finished bead 8 energy= -156.360298 - string: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 589.4 - Time prior to 1st pass: 589.4 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.916D+05 #integrals = 8.805D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3705932202 -2.76D+02 2.95D-04 1.56D-04 590.1 - d= 0,ls=0.0,diis 2 -156.3706252283 -3.20D-05 6.40D-05 2.63D-06 590.4 - d= 0,ls=0.0,diis 3 -156.3706254285 -2.00D-07 3.04D-05 2.51D-06 590.7 - d= 0,ls=0.0,diis 4 -156.3706257562 -3.28D-07 7.28D-06 1.15D-07 591.0 - d= 0,ls=0.0,diis 5 -156.3706257675 -1.13D-08 2.47D-06 3.79D-08 591.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3706257726 -5.10D-09 3.51D-07 9.31D-11 591.6 - d= 0,ls=0.0,diis 7 -156.3706257727 -1.91D-11 1.17D-07 1.06D-11 591.9 - - - Total DFT energy = -156.370625772663 - One electron energy = -445.284899467664 - Coulomb energy = 193.912807932552 - Exchange-Corr. energy = -24.594411946525 - Nuclear repulsion energy = 119.595877708974 - - Numeric. integr. density = 31.999986464946 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010027D+01 - MO Center= 1.2D+00, -6.2D-01, 3.6D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985132 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.053218D-01 - MO Center= 4.3D-02, 3.4D-02, 2.4D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332885 2 C s 45 0.245701 10 C s - 6 0.231076 1 C s 30 0.196519 6 C s - 11 0.171244 2 C s 10 -0.162313 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.903750D-01 - MO Center= -6.7D-01, 7.0D-02, -7.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.508396 1 C s 45 -0.407601 10 C s - 1 -0.166404 1 C s 2 0.157391 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.784038D-01 - MO Center= 4.2D-01, 3.3D-02, 5.6D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.414406 6 C s 45 -0.357182 10 C s - 6 -0.213260 1 C s 26 0.171852 6 C s - 25 -0.163341 6 C s 12 0.158380 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.182694D-01 - MO Center= 3.7D-01, -1.6D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.469788 2 C s 30 -0.281964 6 C s - 45 -0.195146 10 C s 6 -0.185654 1 C s - 27 -0.184492 6 C px 43 -0.154319 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.519126D-01 - MO Center= 4.0D-01, -1.9D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.247815 6 C py 3 -0.172195 1 C px - 34 -0.160140 7 H s 32 0.157635 6 C py - 13 0.153264 2 C py - - Vector 10 Occ=2.000000D+00 E=-4.435024D-01 - MO Center= 9.5D-02, -3.6D-02, 7.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.212156 1 C py 27 0.201742 6 C px - 12 -0.182423 2 C px 42 -0.175677 10 C px - 8 0.152097 1 C py 23 -0.152792 5 H s - - Vector 11 Occ=2.000000D+00 E=-4.335581D-01 - MO Center= -5.8D-01, 4.7D-01, -2.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.250238 10 C pz 5 0.204222 1 C pz - 48 0.182463 10 C pz 38 -0.163585 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.860186D-01 - MO Center= -9.3D-01, 2.5D-01, -2.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.290076 1 C pz 9 0.231968 1 C pz - 44 -0.229357 10 C pz 19 -0.187424 3 H s - 48 -0.183911 10 C pz 20 -0.173396 3 H s - 38 0.155863 9 H s 21 0.150499 4 H s - - Vector 13 Occ=2.000000D+00 E=-3.702772D-01 - MO Center= -3.5D-01, -4.2D-01, 1.9D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.228278 1 C py 23 -0.195458 5 H s - 8 0.184928 1 C py 27 -0.185051 6 C px - 24 -0.183509 5 H s 3 -0.173331 1 C px - 42 0.151936 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.615444D-01 - MO Center= 1.0D-01, 6.8D-01, -1.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.273318 10 C px 12 -0.237289 2 C px - 46 0.227619 10 C px 3 0.175360 1 C px - 51 0.175509 12 H s 52 0.172583 12 H s - 27 0.170381 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.335536D-01 - MO Center= 2.1D-01, -7.6D-02, 8.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.264503 2 C py 43 -0.243061 10 C py - 47 -0.187598 10 C py 17 0.182048 2 C py - 3 -0.176787 1 C px 4 -0.166592 1 C py - 28 -0.165170 6 C py 35 0.161641 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.409698D-01 - MO Center= 5.4D-01, -2.5D-01, 1.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.361292 6 C pz 29 0.333516 6 C pz - 18 0.302993 2 C pz 14 0.295092 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.630878D-02 - MO Center= 4.5D-01, -2.4D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.607263 6 C pz 18 0.583947 2 C pz - 14 0.356225 2 C pz 20 0.335255 3 H s - 29 -0.321777 6 C pz 39 0.299425 9 H s - 22 -0.209527 4 H s 32 -0.204588 6 C py - 17 0.198141 2 C py 50 -0.195862 11 H s - - Vector 18 Occ=0.000000D+00 E= 1.182081D-01 - MO Center= -3.1D-01, 2.2D-01, -9.8D-02, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.246682 1 C s 45 1.205130 10 C s - 22 -0.665576 4 H s 52 -0.662145 12 H s - 24 -0.653480 5 H s 30 0.649198 6 C s - 50 -0.633608 11 H s 39 -0.624808 9 H s - 20 -0.618789 3 H s 37 -0.547636 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.563599D-01 - MO Center= -1.6D-01, 3.9D-01, -8.8D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.860405 12 H s 46 0.820600 10 C px - 24 -0.731298 5 H s 50 0.681463 11 H s - 22 0.646544 4 H s 39 0.643193 9 H s - 37 -0.584457 8 H s 8 -0.525442 1 C py - 20 0.517327 3 H s 7 0.474847 1 C px - - Vector 20 Occ=0.000000D+00 E= 1.675958D-01 - MO Center= 4.5D-01, -5.0D-01, 2.8D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.040890 7 H s 37 -0.887868 8 H s - 32 0.744193 6 C py 24 0.691201 5 H s - 8 0.648230 1 C py 52 -0.437113 12 H s - 6 0.432245 1 C s 22 -0.411430 4 H s - 45 -0.405243 10 C s 50 0.389891 11 H s - - Vector 21 Occ=0.000000D+00 E= 1.831701D-01 - MO Center= -8.0D-01, 2.7D-01, -2.4D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.748785 1 C s 45 -1.568524 10 C s - 20 -0.830385 3 H s 39 0.823594 9 H s - 24 -0.812425 5 H s 22 -0.770213 4 H s - 50 0.716963 11 H s 52 0.692737 12 H s - 7 -0.277324 1 C px 47 -0.276714 10 C py - - Vector 22 Occ=0.000000D+00 E= 1.892200D-01 - MO Center= 1.7D-01, 1.7D-02, -1.8D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.228186 6 C s 39 0.834963 9 H s - 37 -0.793906 8 H s 35 -0.734397 7 H s - 45 -0.691998 10 C s 20 0.623601 3 H s - 48 0.623745 10 C pz 22 -0.584922 4 H s - 50 -0.579076 11 H s 52 0.532554 12 H s - - Vector 23 Occ=0.000000D+00 E= 1.994923D-01 - MO Center= -1.2D-01, -1.1D-01, 1.7D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.306424 6 C s 9 -0.815546 1 C pz - 35 -0.811680 7 H s 22 0.806129 4 H s - 20 -0.766091 3 H s 45 -0.692797 10 C s - 37 -0.681251 8 H s 50 0.631688 11 H s - 48 -0.570914 10 C pz 52 0.556787 12 H s - - Vector 24 Occ=0.000000D+00 E= 2.061742D-01 - MO Center= -9.1D-01, 6.3D-01, -3.9D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.054330 11 H s 39 -1.031117 9 H s - 20 0.990764 3 H s 48 -0.918451 10 C pz - 9 0.843140 1 C pz 22 -0.835072 4 H s - 47 -0.391603 10 C py 45 -0.286056 10 C s - 52 0.262438 12 H s 44 -0.229966 10 C pz - - Vector 25 Occ=0.000000D+00 E= 2.347899D-01 - MO Center= 1.5D-01, -2.0D-02, 1.5D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.041631 5 H s 52 -1.024806 12 H s - 46 0.852711 10 C px 35 -0.798644 7 H s - 8 0.739910 1 C py 37 0.696718 8 H s - 22 -0.606144 4 H s 50 0.564546 11 H s - 45 0.544387 10 C s 32 -0.514969 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.531819D-01 - MO Center= -3.5D-01, 1.2D-01, -7.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.841821 2 C s 6 -1.108159 1 C s - 45 -1.053700 10 C s 47 1.014880 10 C py - 7 -0.992230 1 C px 30 -0.733633 6 C s - 16 -0.634228 2 C px 8 -0.531677 1 C py - 46 0.336917 10 C px 31 0.309841 6 C px - - Vector 27 Occ=0.000000D+00 E= 3.448134D-01 - MO Center= 2.2D-01, 2.4D-03, 4.6D-02, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.911042 2 C py 32 -1.295790 6 C py - 7 1.268606 1 C px 16 1.246258 2 C px - 47 1.242282 10 C py 45 -1.180895 10 C s - 37 1.147964 8 H s 6 1.093226 1 C s - 35 -1.086100 7 H s 31 -0.642900 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.316782D-01 - MO Center= 1.0D+00, -5.0D-01, 3.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.905203 6 C s 16 2.679954 2 C px - 31 2.495946 6 C px 15 2.309805 2 C s - 17 -1.389184 2 C py 32 -1.281516 6 C py - 8 0.911870 1 C py 46 -0.793391 10 C px - 18 0.667178 2 C pz 52 0.636623 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.506956D-01 - MO Center= -4.9D-01, 2.5D-01, -1.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.619836 1 C py 46 -0.576158 10 C px - 4 -0.488830 1 C py 42 0.448066 10 C px - 23 0.368403 5 H s 51 0.352311 12 H s - 47 -0.348642 10 C py 27 -0.325680 6 C px - 15 -0.282997 2 C s 43 0.270930 10 C py - - - center of mass - -------------- - x = 0.00289064 y = 0.03487326 z = 0.05365984 - - moments of inertia (a.u.) - ------------------ - 207.373885047019 -14.081353203211 -12.888201463713 - -14.081353203211 225.562639943257 55.237571595252 - -12.888201463713 55.237571595252 369.077441236134 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.170005 0.469734 0.469734 -1.109473 - 1 0 1 0 0.060936 -0.805775 -0.805775 1.672486 - 1 0 0 1 -0.100162 -0.594505 -0.594505 1.088849 - - 2 2 0 0 -19.043535 -72.244809 -72.244809 125.446083 - 2 1 1 0 0.227271 -4.818039 -4.818039 9.863349 - 2 1 0 1 0.006466 -3.757216 -3.757216 7.520898 - 2 0 2 0 -19.182587 -67.136576 -67.136576 115.090565 - 2 0 1 1 -0.443102 17.116378 17.116378 -34.675859 - 2 0 0 2 -20.721174 -22.444317 -22.444317 24.167460 - - - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.391119 -1.348583 0.280935 -0.000896 0.000781 -0.001331 - 2 C 0.160452 -0.039615 0.199216 -0.000448 0.001309 0.001753 - 3 H -3.182743 -1.534734 -1.638718 -0.002382 -0.000890 -0.001922 - 4 H -3.756391 -0.244136 1.388480 -0.001027 0.000996 -0.000761 - 5 H -2.220779 -3.238438 1.094831 0.001305 0.000942 -0.000898 - 6 C 2.353202 -1.174137 0.684610 0.000235 0.001168 -0.003018 - 7 H 2.440334 -3.116879 1.324115 -0.002057 0.001540 -0.000060 - 8 H 4.119027 -0.152221 0.430113 -0.000070 0.003050 -0.002660 - 9 H -0.455193 2.355021 -2.829393 0.003311 -0.011468 0.001649 - 10 C 0.092516 2.607608 -0.843759 0.000518 -0.000172 0.002822 - 11 H -1.283545 3.793029 0.161684 0.001056 0.000970 0.004137 - 12 H 1.939509 3.539206 -0.768276 0.000455 0.001774 0.000290 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 9 energy= -156.370626 - string: sum0,sum0_old= 3.1108281642206973E-002 3.3423653055722438E-002 1 T 0.10000000000000001 5 -@zts 7 0.016917 0.282324 -156.3732432 -156.2244412 -156.3732427 -156.2244412 -156.3295448 - string: Path Energy # 7 - string: 1 -156.37324321769617 - string: 2 -156.37064374516649 - string: 3 -156.36040802270008 - string: 4 -156.31904528828056 - string: 5 -156.22570498928832 - string: 6 -156.22444115366596 - string: 7 -156.31779549329934 - string: 8 -156.36029766502841 - string: 9 -156.37062577266266 - string: 10 -156.37324274697954 - string: iteration # 8 - string: = 1.9868274453616597E-002 - string: = 0.51744659561274053 - string: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 592.6 - Time prior to 1st pass: 592.6 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.916D+05 #integrals = 8.762D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3709607324 -2.76D+02 2.13D-04 8.39D-05 593.5 - d= 0,ls=0.0,diis 2 -156.3709754826 -1.48D-05 4.50D-05 1.10D-06 593.8 - d= 0,ls=0.0,diis 3 -156.3709755805 -9.79D-08 1.92D-05 8.77D-07 594.1 - d= 0,ls=0.0,diis 4 -156.3709757009 -1.20D-07 3.21D-06 1.28D-08 594.4 - d= 0,ls=0.0,diis 5 -156.3709757014 -4.37D-10 1.47D-06 1.10D-08 594.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3709757029 -1.50D-09 2.02D-07 7.91D-11 595.0 - d= 0,ls=0.0,diis 7 -156.3709757029 -1.10D-11 6.53D-08 5.76D-12 595.3 - - - Total DFT energy = -156.370975702870 - One electron energy = -445.408721240885 - Coulomb energy = 193.976005473566 - Exchange-Corr. energy = -24.598010229371 - Nuclear repulsion energy = 119.659750293820 - - Numeric. integr. density = 31.999986278127 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010025D+01 - MO Center= 5.9D-02, 1.5D+00, 2.0D-02, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985116 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.055563D-01 - MO Center= 2.7D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332712 2 C s 30 0.244799 6 C s - 6 0.232594 1 C s 45 0.196057 10 C s - 11 0.171295 2 C s 10 -0.162303 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.905924D-01 - MO Center= -2.8D-01, -5.9D-01, 3.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.506355 1 C s 30 -0.409812 6 C s - 1 -0.165818 1 C s 2 0.156837 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.787500D-01 - MO Center= 2.2D-01, 3.8D-01, -1.5D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.414639 10 C s 30 -0.355555 6 C s - 6 -0.215338 1 C s 13 0.197416 2 C py - 41 0.171919 10 C s 40 -0.163389 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.186335D-01 - MO Center= 2.5D-02, 4.4D-01, 2.0D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.469407 2 C s 45 -0.282162 10 C s - 43 -0.208977 10 C py 30 -0.193515 6 C s - 6 -0.186585 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.524001D-01 - MO Center= 7.3D-03, 4.9D-01, 3.8D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.273627 10 C px 12 0.205018 2 C px - 28 0.179000 6 C py 46 0.176646 10 C px - 4 -0.159114 1 C py 49 -0.159258 11 H s - 16 0.150568 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.438165D-01 - MO Center= -1.9D-02, 1.4D-01, 4.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.228188 2 C py 43 -0.214103 10 C py - 27 0.206930 6 C px 3 -0.184404 1 C px - 17 0.154061 2 C py 21 0.153780 4 H s - - Vector 11 Occ=2.000000D+00 E=-4.330840D-01 - MO Center= 8.7D-02, -7.6D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.264238 6 C pz 5 0.230877 1 C pz - 33 0.193345 6 C pz 9 0.169038 1 C pz - 38 -0.160700 9 H s 14 0.157389 2 C pz - - Vector 12 Occ=2.000000D+00 E=-3.854913D-01 - MO Center= -2.2D-01, -9.4D-01, -7.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.296278 1 C pz 29 -0.257563 6 C pz - 9 0.237011 1 C pz 33 -0.207184 6 C pz - 19 -0.186033 3 H s 20 -0.171794 3 H s - 38 0.159044 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.703502D-01 - MO Center= -5.5D-01, -1.6D-02, 1.3D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.274468 1 C py 8 0.217218 1 C py - 21 0.194040 4 H s 42 0.193552 10 C px - 22 0.181894 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.626137D-01 - MO Center= 6.0D-01, -2.3D-01, 7.4D-03, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.279870 6 C py 13 -0.253807 2 C py - 43 0.229173 10 C py 32 0.226381 6 C py - 36 0.171482 8 H s 37 0.167301 8 H s - 17 -0.159864 2 C py - - Vector 15 Occ=2.000000D+00 E=-3.337629D-01 - MO Center= 9.5D-03, 2.5D-01, 2.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.294465 2 C px 3 -0.238206 1 C px - 27 -0.229978 6 C px 16 0.203589 2 C px - 7 -0.192143 1 C px 31 -0.180963 6 C px - 42 -0.180424 10 C px 50 0.159416 11 H s - 46 -0.153656 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.410187D-01 - MO Center= 2.4D-02, 6.4D-01, 2.9D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.376149 10 C pz 44 0.348238 10 C pz - 18 0.313411 2 C pz 14 0.309256 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.611879D-02 - MO Center= -2.8D-03, 5.6D-01, 2.7D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.636758 10 C pz 18 0.618190 2 C pz - 14 0.374124 2 C pz 44 -0.339429 10 C pz - 20 0.335133 3 H s 39 0.303039 9 H s - 24 -0.208745 5 H s 35 -0.196301 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.185389D-01 - MO Center= 1.2D-02, -3.6D-01, 1.6D-03, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.249746 1 C s 30 1.203227 6 C s - 24 -0.667328 5 H s 37 -0.667549 8 H s - 22 -0.657801 4 H s 45 0.651528 10 C s - 35 -0.633336 7 H s 20 -0.616889 3 H s - 39 -0.617400 9 H s 52 -0.551222 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.570550D-01 - MO Center= 2.4D-01, -3.3D-01, 3.3D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.860460 8 H s 32 -0.724339 6 C py - 8 -0.719975 1 C py 22 0.718785 4 H s - 35 -0.691123 7 H s 24 -0.660848 5 H s - 39 -0.633516 9 H s 52 0.594329 12 H s - 20 -0.531956 3 H s 47 -0.456367 10 C py - - Vector 20 Occ=0.000000D+00 E= 1.679188D-01 - MO Center= -2.5D-01, 7.1D-01, 8.2D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.049205 11 H s 52 -0.884374 12 H s - 46 0.833712 10 C px 22 0.690629 4 H s - 7 0.645307 1 C px 31 0.486314 6 C px - 6 0.437655 1 C s 37 -0.429368 8 H s - 24 -0.420138 5 H s 30 -0.418978 6 C s - - Vector 21 Occ=0.000000D+00 E= 1.837310D-01 - MO Center= -1.8D-01, -8.3D-01, -6.4D-02, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.750279 1 C s 30 -1.574818 6 C s - 20 -0.838859 3 H s 22 -0.838087 4 H s - 39 0.818158 9 H s 24 -0.737564 5 H s - 35 0.733802 7 H s 37 0.684523 8 H s - 16 0.299086 2 C px 7 -0.296035 1 C px - - Vector 22 Occ=0.000000D+00 E= 1.893122D-01 - MO Center= 1.1D-01, 1.2D-01, -2.0D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.232090 10 C s 39 0.843605 9 H s - 52 -0.783488 12 H s 50 -0.750325 11 H s - 30 -0.730004 6 C s 33 0.706566 6 C pz - 20 0.615168 3 H s 24 -0.603968 5 H s - 9 0.597335 1 C pz 37 0.551255 8 H s - - Vector 23 Occ=0.000000D+00 E= 2.002689D-01 - MO Center= -2.2D-01, 1.1D-02, 1.4D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.304321 10 C s 9 -0.848681 1 C pz - 24 0.809772 5 H s 50 -0.804577 11 H s - 20 -0.788149 3 H s 52 -0.679166 12 H s - 30 -0.672354 6 C s 35 0.617670 7 H s - 33 -0.586338 6 C pz 37 0.545390 8 H s - - Vector 24 Occ=0.000000D+00 E= 2.062319D-01 - MO Center= 1.3D-01, -1.1D+00, -9.5D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.067667 7 H s 39 -1.043651 9 H s - 33 -1.006380 6 C pz 20 0.966326 3 H s - 9 0.861416 1 C pz 24 -0.833904 5 H s - 30 -0.284303 6 C s 37 0.264099 8 H s - 29 -0.256693 6 C pz 5 0.222340 1 C pz - - Vector 25 Occ=0.000000D+00 E= 2.353701D-01 - MO Center= 5.1D-02, 1.9D-01, 1.1D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -1.038933 8 H s 22 1.032114 4 H s - 32 0.914835 6 C py 8 -0.813546 1 C py - 50 -0.787222 11 H s 52 0.710066 12 H s - 46 -0.635443 10 C px 24 -0.607952 5 H s - 35 0.570711 7 H s 30 0.526087 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.537174D-01 - MO Center= -8.6D-02, -3.5D-01, -5.8D-05, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.854563 2 C s 6 -1.127127 1 C s - 30 -1.054961 6 C s 31 1.058850 6 C px - 7 -0.976963 1 C px 45 -0.728830 10 C s - 17 -0.702598 2 C py 8 -0.566005 1 C py - 47 0.374244 10 C py 37 -0.295259 8 H s - - Vector 27 Occ=0.000000D+00 E= 3.454796D-01 - MO Center= 8.7D-02, 2.2D-01, 9.5D-03, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.341687 2 C px 46 -1.479720 10 C px - 30 -1.171990 6 C s 52 1.146781 12 H s - 6 1.098884 1 C s 50 -1.084204 11 H s - 32 -0.980916 6 C py 31 0.956711 6 C px - 7 0.936277 1 C px 8 0.935094 1 C py - - Vector 28 Occ=0.000000D+00 E= 4.315933D-01 - MO Center= 5.0D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.096038 2 C py 45 -2.909813 10 C s - 47 2.850190 10 C py 15 2.308247 2 C s - 31 -0.875980 6 C px 7 0.869935 1 C px - 37 0.636038 8 H s 22 0.603328 4 H s - 6 0.487635 1 C s 30 0.418811 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.509689D-01 - MO Center= -5.2D-02, -5.2D-01, 2.5D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.590523 6 C px 8 0.506881 1 C py - 27 -0.466000 6 C px 7 -0.459947 1 C px - 3 0.407106 1 C px 21 -0.369411 4 H s - 43 0.355395 10 C py 36 -0.352789 8 H s - 4 -0.323273 1 C py 32 0.314258 6 C py - - - center of mass - -------------- - x = -0.00941388 y = 0.04924290 z = 0.05084367 - - moments of inertia (a.u.) - ------------------ - 200.076517911493 -4.077491891565 18.276059892922 - -4.077491891565 213.817241588929 -0.455468900802 - 18.276059892922 -0.455468900802 387.330366601525 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.022907 0.169977 0.169977 -0.362860 - 1 0 1 0 -0.198646 -0.164539 -0.164539 0.130431 - 1 0 0 1 -0.062720 -0.687621 -0.687621 1.312523 - - 2 2 0 0 -18.871097 -75.191796 -75.191796 131.512494 - 2 1 1 0 0.079749 -1.247857 -1.247857 2.575463 - 2 1 0 1 -0.148970 5.737318 5.737318 -11.623606 - 2 0 2 0 -19.240270 -69.780917 -69.780917 120.321565 - 2 0 1 1 -0.134762 -0.123284 -0.123284 0.111806 - 2 0 0 2 -20.833356 -16.682637 -16.682637 12.531919 - - - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.451381 -1.241628 0.264612 0.000678 -0.001208 -0.000832 - 2 C -0.010671 0.254006 0.151720 0.000273 -0.000105 0.002530 - 3 H -2.755608 -2.271066 -1.520268 -0.001255 -0.001655 -0.001168 - 4 H -4.064582 0.006841 0.575742 0.002002 0.000317 -0.000868 - 5 H -2.380999 -2.666476 1.771302 0.000470 -0.001385 -0.000796 - 6 C 2.323977 -1.335157 -0.198239 -0.000698 0.001606 0.002102 - 7 H 2.465464 -2.824590 1.237505 0.000738 0.001310 0.002468 - 8 H 4.058684 -0.210957 -0.153551 0.000818 -0.000613 0.000593 - 9 H 2.115895 -2.178376 -2.080107 -0.007029 0.007533 -0.000406 - 10 C 0.110851 2.764440 0.038522 0.001154 -0.000894 -0.001854 - 11 H -1.565620 3.932939 0.151772 0.000422 -0.002354 0.000094 - 12 H 1.927252 3.692147 -0.209554 0.002427 -0.002552 -0.001863 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 2 energy= -156.370976 - string: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 595.9 - Time prior to 1st pass: 595.9 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.930D+05 #integrals = 8.785D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3619580701 -2.76D+02 4.43D-04 3.47D-04 596.5 - d= 0,ls=0.0,diis 2 -156.3620186532 -6.06D-05 1.20D-04 9.84D-06 596.8 - d= 0,ls=0.0,diis 3 -156.3620185303 1.23D-07 5.60D-05 1.30D-05 597.1 - d= 0,ls=0.0,diis 4 -156.3620201833 -1.65D-06 1.33D-05 5.31D-07 597.4 - d= 0,ls=0.0,diis 5 -156.3620202432 -6.00D-08 4.16D-06 7.30D-08 597.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3620202530 -9.72D-09 7.79D-07 7.89D-10 598.0 - d= 0,ls=0.0,diis 7 -156.3620202531 -1.19D-10 3.39D-07 9.95D-11 598.3 - - - Total DFT energy = -156.362020253088 - One electron energy = -446.294203944461 - Coulomb energy = 194.423916735579 - Exchange-Corr. energy = -24.603771856763 - Nuclear repulsion energy = 120.112038812556 - - Numeric. integr. density = 31.999978190204 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009828D+01 - MO Center= 5.9D-02, 1.5D+00, 2.0D-02, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985180 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.095307D-01 - MO Center= 5.9D-02, 4.7D-02, 4.1D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.338594 2 C s 30 0.252026 6 C s - 6 0.221188 1 C s 45 0.187254 10 C s - 11 0.169035 2 C s 10 -0.162390 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.916661D-01 - MO Center= -4.9D-01, -5.4D-01, 7.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535828 1 C s 30 -0.356758 6 C s - 1 -0.175495 1 C s 2 0.166083 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.773627D-01 - MO Center= 3.5D-01, 3.8D-01, 5.5D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.412319 10 C s 30 0.397770 6 C s - 13 -0.195295 2 C py 41 -0.169564 10 C s - 40 0.161912 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.167547D-01 - MO Center= 4.9D-02, 4.1D-01, 4.3D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476920 2 C s 45 -0.282584 10 C s - 30 -0.204047 6 C s 43 -0.202926 10 C py - 6 -0.187155 1 C s 27 -0.152483 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.531781D-01 - MO Center= 4.3D-02, 3.5D-01, 6.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.257412 10 C px 12 0.190684 2 C px - 28 0.176459 6 C py 46 0.165746 10 C px - 49 -0.156390 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.442905D-01 - MO Center= 1.8D-02, 1.4D-01, 7.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.217959 2 C py 43 -0.210563 10 C py - 27 0.206844 6 C px 3 -0.177515 1 C px - 36 0.151559 8 H s 21 0.150429 4 H s - - Vector 11 Occ=2.000000D+00 E=-4.369852D-01 - MO Center= 1.2D-01, -5.5D-01, -6.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.260653 6 C pz 5 0.194413 1 C pz - 33 0.186192 6 C pz 38 -0.178422 9 H s - 39 -0.158678 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.877805D-01 - MO Center= -4.8D-01, -8.4D-01, -1.1D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.310998 1 C pz 9 0.248388 1 C pz - 29 -0.219315 6 C pz 19 -0.209462 3 H s - 20 -0.196888 3 H s 33 -0.177687 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.721913D-01 - MO Center= -5.6D-01, 2.4D-04, 1.9D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.284300 1 C py 8 0.224110 1 C py - 42 0.197865 10 C px 21 0.175621 4 H s - 23 -0.167564 5 H s 24 -0.165015 5 H s - 22 0.161648 4 H s 51 0.155080 12 H s - 52 0.153835 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.591435D-01 - MO Center= 6.7D-01, -3.1D-01, 6.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.267675 6 C py 13 -0.229206 2 C py - 32 0.216321 6 C py 43 0.201363 10 C py - 37 0.193046 8 H s 36 0.191255 8 H s - 3 0.160840 1 C px 35 -0.156727 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.307587D-01 - MO Center= 5.1D-02, 2.2D-01, 4.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.291089 2 C px 3 -0.221128 1 C px - 27 -0.217734 6 C px 16 0.204593 2 C px - 7 -0.182249 1 C px 31 -0.170110 6 C px - 42 -0.169929 10 C px 50 0.166477 11 H s - 28 0.160982 6 C py - - Vector 16 Occ=2.000000D+00 E=-2.382018D-01 - MO Center= 2.9D-02, 6.6D-01, 4.6D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.372401 10 C pz 44 0.345780 10 C pz - 18 0.318088 2 C pz 14 0.307907 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.410511D-02 - MO Center= -3.5D-02, 5.6D-01, 4.3D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.624186 10 C pz 18 0.619651 2 C pz - 20 0.401652 3 H s 14 0.372025 2 C pz - 39 0.341413 9 H s 44 -0.329544 10 C pz - 6 -0.158231 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.166864D-01 - MO Center= 5.5D-02, -4.3D-01, 6.1D-03, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.233400 1 C s 30 1.183221 6 C s - 24 -0.717628 5 H s 35 -0.657851 7 H s - 39 -0.643956 9 H s 37 -0.614496 8 H s - 22 -0.606525 4 H s 45 0.606863 10 C s - 20 -0.585101 3 H s 52 -0.555648 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.568113D-01 - MO Center= 4.1D-01, -2.0D-01, 7.3D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.906351 8 H s 22 0.725523 4 H s - 32 -0.700989 6 C py 35 -0.700124 7 H s - 52 0.679309 12 H s 8 -0.673734 1 C py - 39 -0.624385 9 H s 24 -0.601251 5 H s - 45 -0.510163 10 C s 31 -0.474278 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.695730D-01 - MO Center= -3.7D-01, 7.1D-01, 1.3D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.111749 11 H s 46 0.819557 10 C px - 52 -0.801590 12 H s 22 0.793980 4 H s - 7 0.703162 1 C px 31 0.431675 6 C px - 35 0.413856 7 H s 37 -0.401679 8 H s - 24 -0.396837 5 H s 16 0.346826 2 C px - - Vector 21 Occ=0.000000D+00 E= 1.818333D-01 - MO Center= -1.6D-01, -3.6D-02, -2.0D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.036227 10 C s 20 0.865285 3 H s - 52 -0.787223 12 H s 6 -0.775209 1 C s - 35 -0.728634 7 H s 39 0.684759 9 H s - 22 0.665258 4 H s 33 0.663216 6 C pz - 9 0.618829 1 C pz 50 -0.585210 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.832173D-01 - MO Center= -6.6D-02, -9.1D-01, -1.3D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.702702 1 C s 30 -1.582159 6 C s - 39 1.049256 9 H s 24 -0.981357 5 H s - 20 -0.730409 3 H s 37 0.689486 8 H s - 22 -0.582613 4 H s 35 0.474226 7 H s - 33 0.378009 6 C pz 16 0.306864 2 C px - - Vector 23 Occ=0.000000D+00 E= 2.027321D-01 - MO Center= -7.1D-02, 2.1D-01, 1.1D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.409093 10 C s 50 -0.891263 11 H s - 30 -0.882416 6 C s 9 -0.772751 1 C pz - 20 -0.740602 3 H s 52 -0.728434 12 H s - 37 0.685043 8 H s 24 0.674501 5 H s - 35 0.601368 7 H s 33 -0.545279 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.086928D-01 - MO Center= 2.5D-02, -1.0D+00, -1.4D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.045775 3 H s 35 1.010017 7 H s - 39 -0.970686 9 H s 33 -0.936288 6 C pz - 9 0.897427 1 C pz 24 -0.701615 5 H s - 30 -0.538707 6 C s 37 0.472576 8 H s - 22 -0.440094 4 H s 15 0.344865 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.340124D-01 - MO Center= -1.8D-02, 1.4D-01, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.995626 4 H s 37 -0.946658 8 H s - 32 0.930481 6 C py 50 -0.869113 11 H s - 8 -0.788953 1 C py 24 -0.744434 5 H s - 35 0.723806 7 H s 46 -0.647549 10 C px - 52 0.644397 12 H s 30 0.616954 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.586736D-01 - MO Center= -1.4D-01, -3.4D-01, 1.5D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.843837 2 C s 6 -1.149085 1 C s - 31 1.099054 6 C px 30 -1.036508 6 C s - 7 -0.946302 1 C px 45 -0.736803 10 C s - 17 -0.690114 2 C py 8 -0.667967 1 C py - 37 -0.424782 8 H s 47 0.391634 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.440513D-01 - MO Center= 1.6D-01, 2.4D-01, 1.4D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.305398 2 C px 46 -1.466257 10 C px - 30 -1.207053 6 C s 52 1.185469 12 H s - 6 1.055746 1 C s 50 -1.053940 11 H s - 31 1.004208 6 C px 32 -0.935540 6 C py - 8 0.926294 1 C py 7 0.874457 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.207821D-01 - MO Center= 5.2D-02, 1.2D+00, 2.9D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.084061 2 C py 45 -2.950803 10 C s - 47 2.776057 10 C py 15 2.292657 2 C s - 7 0.874601 1 C px 31 -0.832271 6 C px - 37 0.600716 8 H s 6 0.540796 1 C s - 22 0.537930 4 H s 32 -0.380900 6 C py - - Vector 29 Occ=0.000000D+00 E= 6.526950D-01 - MO Center= -8.1D-02, -5.0D-01, 5.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.618103 6 C px 8 0.575195 1 C py - 27 -0.461627 6 C px 7 -0.391444 1 C px - 3 0.378817 1 C px 21 -0.368089 4 H s - 43 0.368534 10 C py 4 -0.341645 1 C py - 36 -0.342753 8 H s 23 0.280818 5 H s - - - center of mass - -------------- - x = -0.01787870 y = 0.06187848 z = 0.10422571 - - moments of inertia (a.u.) - ------------------ - 198.282306299120 -8.525221444115 16.682759079994 - -8.525221444115 211.545669891672 2.448082122734 - 16.682759079994 2.448082122734 382.840553778504 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.036191 0.309993 0.309993 -0.656178 - 1 0 1 0 -0.197881 -0.395469 -0.395469 0.593057 - 1 0 0 1 -0.109376 -1.440720 -1.440720 2.772064 - - 2 2 0 0 -18.894802 -74.337347 -74.337347 129.779893 - 2 1 1 0 0.175862 -2.687351 -2.687351 5.550564 - 2 1 0 1 -0.064933 5.264316 5.264316 -10.593565 - 2 0 2 0 -19.440593 -69.101920 -69.101920 118.763246 - 2 0 1 1 -0.337377 0.762179 0.762179 -1.861734 - 2 0 0 2 -20.807631 -16.814680 -16.814680 12.821728 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.443650 -1.277545 0.298589 0.001413 -0.002469 -0.002460 - 2 C -0.030164 0.269737 0.302919 0.001034 -0.001411 0.002340 - 3 H -2.781410 -2.131281 -1.580100 -0.003080 -0.003669 -0.002927 - 4 H -4.050518 -0.073802 0.754568 0.004662 0.000939 -0.001449 - 5 H -2.331040 -2.856467 1.640499 0.000963 -0.002721 -0.001634 - 6 C 2.305693 -1.274311 -0.126576 0.000193 0.000437 0.003502 - 7 H 2.399547 -2.945126 1.100024 0.001406 0.002054 0.008403 - 8 H 4.058216 -0.200739 0.090811 0.001444 -0.001770 0.000731 - 9 H 1.986680 -1.667533 -2.137066 -0.016941 0.020005 0.001269 - 10 C 0.110837 2.764455 0.037311 0.002737 -0.002440 -0.005962 - 11 H -1.549386 3.949615 0.108078 0.001364 -0.004664 0.001655 - 12 H 1.955437 3.624372 -0.278209 0.004805 -0.004291 -0.003468 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 3 energy= -156.362020 - string: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 598.9 - Time prior to 1st pass: 598.9 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.817D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3231714070 -2.77D+02 7.29D-04 8.62D-04 599.5 - d= 0,ls=0.0,diis 2 -156.3233302372 -1.59D-04 3.19D-04 1.36D-04 599.8 - d= 0,ls=0.0,diis 3 -156.3233355314 -5.29D-06 1.51D-04 1.01D-04 600.1 - d= 0,ls=0.0,diis 4 -156.3233480796 -1.25D-05 3.55D-05 4.80D-06 600.4 - d= 0,ls=0.0,diis 5 -156.3233486699 -5.90D-07 1.01D-05 3.12D-07 600.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3233487134 -4.35D-08 1.94D-06 5.50D-09 600.9 - d= 0,ls=0.0,diis 7 -156.3233487142 -8.22D-10 7.52D-07 4.55D-10 601.2 - - - Total DFT energy = -156.323348714176 - One electron energy = -447.106738094315 - Coulomb energy = 194.806656974865 - Exchange-Corr. energy = -24.590717332289 - Nuclear repulsion energy = 120.567449737563 - - Numeric. integr. density = 32.000025891175 - - Total iterative time = 2.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009380D+01 - MO Center= 5.1D-02, 1.5D+00, -2.2D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985396 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.212429D-01 - MO Center= 1.1D-01, 4.5D-02, 1.7D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.365882 2 C s 30 0.255798 6 C s - 6 0.193801 1 C s 10 -0.163704 2 C s - 11 0.163329 2 C s 45 0.163760 10 C s - - Vector 6 Occ=2.000000D+00 E=-6.957130D-01 - MO Center= -6.5D-01, -5.1D-01, 9.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.558990 1 C s 30 -0.301657 6 C s - 1 -0.182753 1 C s 2 0.172789 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.741831D-01 - MO Center= 3.6D-01, 4.7D-01, 1.9D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.421801 10 C s 30 0.400601 6 C s - 13 -0.198135 2 C py 41 -0.170667 10 C s - 40 0.164043 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.170596D-01 - MO Center= 2.2D-01, 2.6D-01, 7.5D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.477135 2 C s 45 -0.279822 10 C s - 30 -0.247070 6 C s 43 -0.184614 10 C py - 6 -0.183326 1 C s 27 -0.165250 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.660548D-01 - MO Center= 2.5D-01, -2.1D-01, 4.0D-03, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.185143 6 C pz 42 -0.171567 10 C px - 34 0.154003 7 H s - - Vector 10 Occ=2.000000D+00 E=-4.449547D-01 - MO Center= -3.5D-02, 2.6D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.227706 10 C py 13 0.220827 2 C py - 3 -0.187058 1 C px 27 0.182397 6 C px - 45 -0.164829 10 C s 17 0.161523 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.337351D-01 - MO Center= -2.0D-01, 6.6D-02, 2.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.214277 10 C px 29 0.167159 6 C pz - 5 0.165534 1 C pz 23 0.151430 5 H s - 4 -0.150295 1 C py - - Vector 12 Occ=2.000000D+00 E=-3.936554D-01 - MO Center= -7.4D-01, -5.8D-01, -9.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.303416 1 C pz 9 0.242375 1 C pz - 19 -0.214600 3 H s 20 -0.202210 3 H s - 29 -0.161629 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.738530D-01 - MO Center= -4.0D-01, 8.5D-02, 1.9D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.269859 1 C py 42 0.222506 10 C px - 8 0.212538 1 C py 23 -0.186472 5 H s - 24 -0.183339 5 H s 51 0.171225 12 H s - 52 0.167720 12 H s 46 0.161259 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.540585D-01 - MO Center= 5.1D-01, -3.8D-01, 1.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.222961 1 C px 28 0.217788 6 C py - 37 0.209713 8 H s 36 0.195878 8 H s - 13 -0.188236 2 C py 32 0.175965 6 C py - 27 0.173871 6 C px 7 0.170463 1 C px - 35 -0.156736 7 H s 43 0.152462 10 C py - - Vector 15 Occ=2.000000D+00 E=-3.225825D-01 - MO Center= 2.2D-01, 4.5D-02, 2.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.266076 2 C px 16 0.202857 2 C px - 28 0.196561 6 C py 27 -0.183493 6 C px - 3 -0.164065 1 C px 29 0.153891 6 C pz - 50 0.154416 11 H s 32 0.152888 6 C py - - Vector 16 Occ=2.000000D+00 E=-2.258820D-01 - MO Center= 1.2D-01, 6.6D-01, -1.3D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.375445 10 C pz 44 0.342936 10 C pz - 18 0.316204 2 C pz 14 0.284078 2 C pz - 33 -0.167431 6 C pz 29 -0.165805 6 C pz - - Vector 17 Occ=0.000000D+00 E= 3.121982D-02 - MO Center= -8.3D-02, 5.5D-01, 1.4D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.658297 2 C pz 48 -0.599836 10 C pz - 20 0.447418 3 H s 14 0.376165 2 C pz - 39 0.358883 9 H s 44 -0.310159 10 C pz - 6 -0.206998 1 C s 9 0.162458 1 C pz - 37 -0.156928 8 H s - - Vector 18 Occ=0.000000D+00 E= 1.053197D-01 - MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.205155 6 C s 6 0.967764 1 C s - 39 -0.885606 9 H s 35 -0.732627 7 H s - 24 -0.669762 5 H s 20 -0.489976 3 H s - 45 0.454006 10 C s 52 -0.429014 12 H s - 15 0.397713 2 C s 37 -0.397242 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.474235D-01 - MO Center= 2.7D-01, 1.3D-01, 5.3D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.961084 4 H s 37 0.896381 8 H s - 6 -0.845280 1 C s 52 0.687155 12 H s - 39 -0.662049 9 H s 45 -0.576055 10 C s - 32 -0.528070 6 C py 31 -0.493444 6 C px - 35 -0.483666 7 H s 47 -0.447832 10 C py - - Vector 20 Occ=0.000000D+00 E= 1.671620D-01 - MO Center= 1.0D-01, 3.8D-01, 7.5D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.031002 11 H s 35 0.744483 7 H s - 46 0.704533 10 C px 52 -0.630940 12 H s - 37 -0.616028 8 H s 22 0.595544 4 H s - 33 -0.589993 6 C pz 39 -0.588257 9 H s - 7 0.573267 1 C px 32 0.410861 6 C py - - Vector 21 Occ=0.000000D+00 E= 1.715962D-01 - MO Center= -2.7D-01, -3.6D-01, 3.5D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.074102 5 H s 39 -0.840213 9 H s - 52 0.784606 12 H s 22 -0.711277 4 H s - 30 0.697615 6 C s 8 0.554023 1 C py - 33 -0.545740 6 C pz 7 -0.534662 1 C px - 45 -0.534927 10 C s 9 -0.512192 1 C pz - - Vector 22 Occ=0.000000D+00 E= 1.790945D-01 - MO Center= -5.9D-01, -6.0D-01, -6.0D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.835297 1 C s 20 -1.121750 3 H s - 24 -0.941048 5 H s 30 -0.902359 6 C s - 45 -0.655203 10 C s 35 0.581989 7 H s - 52 0.499676 12 H s 50 0.492831 11 H s - 37 0.483177 8 H s 22 -0.431020 4 H s - - Vector 23 Occ=0.000000D+00 E= 2.012142D-01 - MO Center= 8.4D-01, 3.7D-01, 1.7D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.393593 6 C s 45 -1.377130 10 C s - 37 -1.061770 8 H s 50 0.926531 11 H s - 35 -0.841283 7 H s 52 0.790755 12 H s - 33 0.660200 6 C pz 17 0.413301 2 C py - 15 -0.365909 2 C s 39 0.359200 9 H s - - Vector 24 Occ=0.000000D+00 E= 2.099622D-01 - MO Center= -8.8D-01, -6.0D-01, -1.9D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.288239 3 H s 9 1.131839 1 C pz - 22 -0.901605 4 H s 39 -0.658161 9 H s - 24 -0.619402 5 H s 45 -0.622495 10 C s - 35 0.549973 7 H s 15 0.546065 2 C s - 33 -0.506299 6 C pz 30 -0.427716 6 C s - - Vector 25 Occ=0.000000D+00 E= 2.349859D-01 - MO Center= -1.2D-01, 8.9D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.993893 11 H s 32 -0.931289 6 C py - 22 -0.876850 4 H s 35 -0.871452 7 H s - 24 0.853763 5 H s 8 0.756925 1 C py - 37 0.721265 8 H s 46 0.679169 10 C px - 30 -0.620737 6 C s 52 -0.590481 12 H s - - Vector 26 Occ=0.000000D+00 E= 2.570726D-01 - MO Center= -2.3D-01, -3.5D-01, 8.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.777782 2 C s 6 -1.196809 1 C s - 31 1.092370 6 C px 7 -0.933027 1 C px - 30 -0.929565 6 C s 8 -0.734084 1 C py - 17 -0.696005 2 C py 45 -0.671738 10 C s - 37 -0.482445 8 H s 47 0.395815 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.373543D-01 - MO Center= 2.1D-01, 3.0D-01, 2.0D-04, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.217196 2 C px 46 -1.453284 10 C px - 30 -1.262185 6 C s 52 1.210039 12 H s - 31 1.050851 6 C px 50 -1.039072 11 H s - 6 1.012965 1 C s 8 0.899316 1 C py - 32 -0.869305 6 C py 7 0.796318 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.066120D-01 - MO Center= 5.0D-02, 1.2D+00, 2.0D-03, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.994872 2 C py 45 -2.949208 10 C s - 47 2.664657 10 C py 15 2.304370 2 C s - 7 0.847128 1 C px 31 -0.739840 6 C px - 6 0.561807 1 C s 37 0.551951 8 H s - 48 -0.483597 10 C pz 22 0.442386 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.499628D-01 - MO Center= -5.5D-02, -6.0D-01, 4.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.706258 6 C px 8 0.601268 1 C py - 27 -0.451716 6 C px 3 0.420419 1 C px - 7 -0.421701 1 C px 21 -0.349765 4 H s - 15 0.334944 2 C s 36 -0.333826 8 H s - 43 0.333564 10 C py 4 -0.312280 1 C py - - - center of mass - -------------- - x = -0.02891124 y = 0.08800252 z = 0.11813703 - - moments of inertia (a.u.) - ------------------ - 196.154305075836 -11.880817998324 13.607669730608 - -11.880817998324 209.793972525737 7.914944539541 - 13.607669730608 7.914944539541 379.048518261981 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.084669 0.527022 0.527022 -1.138713 - 1 0 1 0 -0.198478 -0.931871 -0.931871 1.665265 - 1 0 0 1 -0.074175 -1.664118 -1.664118 3.254060 - - 2 2 0 0 -19.030533 -73.615428 -73.615428 128.200324 - 2 1 1 0 0.381486 -3.892367 -3.892367 8.166220 - 2 1 0 1 0.200573 4.279462 4.279462 -8.358351 - 2 0 2 0 -19.789065 -68.418149 -68.418149 117.047233 - 2 0 1 1 -0.635125 2.385648 2.385648 -5.406421 - 2 0 0 2 -20.882363 -16.815401 -16.815401 12.748440 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.437714 -1.295987 0.299479 0.002561 -0.004512 -0.005308 - 2 C -0.047841 0.293693 0.369803 0.006172 -0.008888 -0.014289 - 3 H -2.878614 -1.985803 -1.627336 -0.004914 -0.004665 -0.003835 - 4 H -3.998743 -0.123516 0.936349 0.008241 0.001714 -0.001516 - 5 H -2.269985 -2.984788 1.495467 0.000759 -0.003892 -0.001791 - 6 C 2.309133 -1.223245 -0.065454 0.005495 -0.008314 0.002426 - 7 H 2.363934 -2.998851 1.067695 0.004121 -0.003416 0.026716 - 8 H 4.064098 -0.182738 0.293966 0.004364 -0.001890 0.002743 - 9 H 1.646680 -0.902189 -2.060499 -0.042636 0.050671 0.008567 - 10 C 0.096930 2.772378 -0.042175 0.004618 -0.003556 -0.017055 - 11 H -1.548525 3.949634 0.107703 0.004743 -0.008402 0.006417 - 12 H 1.959391 3.612487 -0.329199 0.006477 -0.004850 -0.003074 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 4 energy= -156.323349 - string: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 601.9 - Time prior to 1st pass: 601.9 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2278277529 -2.76D+02 8.16D-04 6.27D-04 602.6 - d= 0,ls=0.0,diis 2 -156.2279845432 -1.57D-04 3.00D-04 3.47D-05 602.9 - d= 0,ls=0.0,diis 3 -156.2279753870 9.16D-06 2.00D-04 1.06D-04 603.2 - d= 0,ls=0.0,diis 4 -156.2279903829 -1.50D-05 4.11D-05 4.85D-06 603.4 - d= 0,ls=0.0,diis 5 -156.2279910759 -6.93D-07 1.36D-05 2.89D-07 603.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2279911162 -4.03D-08 3.20D-06 1.90D-08 604.0 - d= 0,ls=0.0,diis 7 -156.2279911192 -3.02D-09 1.07D-06 6.98D-10 604.3 - - - Total DFT energy = -156.227991119221 - One electron energy = -446.070010220637 - Coulomb energy = 194.191995053887 - Exchange-Corr. energy = -24.523012741060 - Nuclear repulsion energy = 120.173036788590 - - Numeric. integr. density = 31.999990068006 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009065D+01 - MO Center= 5.2D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985555 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.410659D-01 - MO Center= 1.2D-01, 5.1D-02, -4.1D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.450427 2 C s 30 0.184325 6 C s - 10 -0.173845 2 C s 6 0.172628 1 C s - 11 0.164216 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.025351D-01 - MO Center= -8.0D-01, -4.6D-01, 1.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.572348 1 C s 30 -0.201708 6 C s - 1 -0.188254 1 C s 2 0.178607 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.660453D-01 - MO Center= 4.3D-01, 4.2D-01, 6.0D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.410217 10 C s 30 0.402121 6 C s - 13 -0.201260 2 C py 41 -0.162138 10 C s - 40 0.157965 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.313930D-01 - MO Center= 4.8D-01, 9.6D-02, 9.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.459081 2 C s 30 -0.331468 6 C s - 45 -0.296198 10 C s 6 -0.163963 1 C s - 27 -0.156869 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.755630D-01 - MO Center= -1.3D-01, -1.3D-01, 1.2D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.177111 2 C px 42 0.172063 10 C px - 15 -0.167307 2 C s 3 -0.152331 1 C px - - Vector 10 Occ=2.000000D+00 E=-4.485434D-01 - MO Center= -5.5D-02, 1.4D-01, 1.4D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.208263 2 C py 43 -0.203744 10 C py - 27 0.191056 6 C px 45 -0.191468 10 C s - 4 0.179323 1 C py 17 0.171949 2 C py - 3 -0.156793 1 C px - - Vector 11 Occ=2.000000D+00 E=-4.310768D-01 - MO Center= -6.3D-01, -2.2D-01, 4.3D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.281442 1 C pz 9 0.221289 1 C pz - 19 -0.155267 3 H s 42 0.152742 10 C px - - Vector 12 Occ=2.000000D+00 E=-3.842304D-01 - MO Center= -5.3D-01, 1.7D-02, 5.6D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.234109 10 C py 13 0.220056 2 C py - 4 -0.194492 1 C py 21 -0.172859 4 H s - 22 -0.169803 4 H s 8 -0.154823 1 C py - - Vector 13 Occ=2.000000D+00 E=-3.756093D-01 - MO Center= 5.6D-02, 1.4D-01, 1.6D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.244146 10 C px 4 0.194186 1 C py - 46 0.177431 10 C px 28 -0.170574 6 C py - 8 0.155289 1 C py 51 0.155154 12 H s - 23 -0.150914 5 H s - - Vector 14 Occ=2.000000D+00 E=-3.588604D-01 - MO Center= 2.1D-01, -1.3D-01, 1.2D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.219059 1 C px 7 0.171319 1 C px - 37 0.170226 8 H s 28 0.163671 6 C py - 12 -0.159651 2 C px 13 -0.157764 2 C py - 36 0.155145 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.385263D-01 - MO Center= 1.1D-01, -8.1D-02, -4.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.231558 2 C px 39 -0.193839 9 H s - 14 0.180520 2 C pz 27 -0.179320 6 C px - 16 0.173511 2 C px 28 0.162495 6 C py - 18 0.156790 2 C pz - - Vector 16 Occ=2.000000D+00 E=-1.745059D-01 - MO Center= 5.4D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.429692 10 C pz 33 -0.388893 6 C pz - 44 0.339538 10 C pz 29 -0.287410 6 C pz - 18 0.190734 2 C pz 39 0.175623 9 H s - 30 0.168662 6 C s - - Vector 17 Occ=0.000000D+00 E= 1.237688D-02 - MO Center= 5.7D-01, 1.1D-01, -2.9D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.623395 6 C s 39 -0.583948 9 H s - 33 -0.483172 6 C pz 48 -0.463867 10 C pz - 45 0.320329 10 C s 18 0.316873 2 C pz - 29 -0.273158 6 C pz 44 -0.272495 10 C pz - 35 -0.266018 7 H s 14 0.196117 2 C pz - - Vector 18 Occ=0.000000D+00 E= 3.547934D-02 - MO Center= 1.0D-01, -3.1D-03, -5.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.062044 9 H s 18 0.717082 2 C pz - 20 0.530708 3 H s 14 0.347908 2 C pz - 15 -0.337496 2 C s 6 -0.299741 1 C s - 48 -0.287995 10 C pz 30 -0.244892 6 C s - 9 0.193168 1 C pz 38 0.167894 9 H s - - Vector 19 Occ=0.000000D+00 E= 1.279631D-01 - MO Center= -3.2D-01, -1.3D-01, 2.9D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.376717 1 C s 24 -0.854115 5 H s - 22 -0.846716 4 H s 37 -0.657603 8 H s - 52 -0.660230 12 H s 45 0.604736 10 C s - 30 0.552398 6 C s 47 0.494568 10 C py - 35 -0.476992 7 H s 50 -0.478321 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.600756D-01 - MO Center= 3.2D-03, -8.0D-01, 4.1D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.046028 7 H s 24 0.895728 5 H s - 8 0.840967 1 C py 22 -0.814245 4 H s - 32 0.793733 6 C py 37 -0.758615 8 H s - 6 0.436169 1 C s 33 -0.379452 6 C pz - 15 -0.331106 2 C s 9 -0.274191 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.644487D-01 - MO Center= -5.1D-01, 3.5D-01, 2.3D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.939528 11 H s 22 0.832528 4 H s - 7 0.814270 1 C px 52 -0.800340 12 H s - 46 0.739541 10 C px 24 -0.710931 5 H s - 6 0.467005 1 C s 35 0.431359 7 H s - 15 -0.387454 2 C s 16 0.388367 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.766566D-01 - MO Center= -3.1D-01, -2.9D-01, -1.4D-01, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.706586 1 C s 20 -1.151475 3 H s - 30 -0.793090 6 C s 52 0.727303 12 H s - 37 0.702464 8 H s 45 -0.693239 10 C s - 24 -0.680918 5 H s 22 -0.527241 4 H s - 35 0.497516 7 H s 31 -0.391097 6 C px - - Vector 23 Occ=0.000000D+00 E= 1.992340D-01 - MO Center= 7.2D-01, -7.0D-02, 1.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.714790 6 C s 45 -1.041830 10 C s - 37 -1.007742 8 H s 35 -0.941831 7 H s - 50 0.723572 11 H s 52 0.669868 12 H s - 15 -0.651906 2 C s 20 -0.609504 3 H s - 9 -0.522996 1 C pz 17 0.393638 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.060518D-01 - MO Center= -9.2D-01, 1.4D-01, -1.4D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.370691 10 C s 20 -1.192609 3 H s - 9 -1.084071 1 C pz 50 -0.837683 11 H s - 22 0.797243 4 H s 52 -0.658726 12 H s - 24 0.640338 5 H s 15 -0.531365 2 C s - 18 0.440301 2 C pz 39 0.405959 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.407646D-01 - MO Center= -3.4D-01, -4.8D-02, 1.8D-01, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.578149 2 C s 6 -1.000751 1 C s - 7 -0.998266 1 C px 50 0.833510 11 H s - 30 -0.817487 6 C s 31 0.786131 6 C px - 45 -0.773883 10 C s 46 0.606255 10 C px - 17 -0.517028 2 C py 24 0.491808 5 H s - - Vector 26 Occ=0.000000D+00 E= 2.439999D-01 - MO Center= 2.4D-01, 1.1D-02, 2.7D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -1.007640 8 H s 35 0.990196 7 H s - 15 0.978629 2 C s 8 -0.892895 1 C py - 32 0.836694 6 C py 22 0.794069 4 H s - 50 -0.761360 11 H s 52 0.760093 12 H s - 24 -0.651841 5 H s 46 -0.630657 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.452395D-01 - MO Center= 3.3D-01, 1.7D-01, 7.3D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.306418 2 C px 30 -1.349829 6 C s - 46 -1.334561 10 C px 32 -1.188009 6 C py - 15 1.100337 2 C s 31 1.033771 6 C px - 52 1.026118 12 H s 50 -0.992595 11 H s - 6 0.939131 1 C s 7 0.851093 1 C px - - Vector 28 Occ=0.000000D+00 E= 3.983761D-01 - MO Center= 1.4D-01, 9.4D-01, -3.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.830364 2 C py 45 -2.439086 10 C s - 47 2.367243 10 C py 15 1.573672 2 C s - 31 -1.158660 6 C px 37 0.742106 8 H s - 7 0.706870 1 C px 30 0.677987 6 C s - 52 -0.488106 12 H s 22 0.466077 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.460634D-01 - MO Center= -1.9D-01, -4.1D-01, 4.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.539067 1 C py 31 0.475098 6 C px - 7 -0.470283 1 C px 47 -0.422136 10 C py - 3 0.411964 1 C px 43 0.410803 10 C py - 27 -0.407711 6 C px 21 -0.372731 4 H s - 4 -0.321958 1 C py 32 0.297800 6 C py - - - center of mass - -------------- - x = -0.01024094 y = 0.07078459 z = 0.10270771 - - moments of inertia (a.u.) - ------------------ - 196.607537966981 -10.799866004667 6.287928065357 - -10.799866004667 213.082614351324 19.204843789729 - 6.287928065357 19.204843789729 381.978008066547 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.259293 0.311290 0.311290 -0.881874 - 1 0 1 0 -0.230813 -0.881288 -0.881288 1.531762 - 1 0 0 1 -0.028804 -1.485046 -1.485046 2.941288 - - 2 2 0 0 -19.353813 -74.258962 -74.258962 129.164111 - 2 1 1 0 0.788549 -3.710262 -3.710262 8.209072 - 2 1 0 1 0.188774 2.074109 2.074109 -3.959444 - 2 0 2 0 -20.522947 -68.594995 -68.594995 116.667042 - 2 0 1 1 -0.641754 5.747726 5.747726 -12.137206 - 2 0 0 2 -20.998006 -17.047294 -17.047294 13.096583 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.441115 -1.296831 0.297809 0.001555 -0.003576 -0.002900 - 2 C 0.022154 0.215186 0.235574 0.011419 -0.019452 -0.008848 - 3 H -2.988952 -1.934273 -1.604894 -0.002447 -0.001694 -0.002611 - 4 H -3.940516 -0.086828 1.025651 0.003583 0.000705 -0.001219 - 5 H -2.269189 -2.986306 1.485465 -0.000721 -0.002968 -0.001092 - 6 C 2.372988 -1.275213 0.146101 0.004098 -0.004770 0.023006 - 7 H 2.389883 -3.077752 1.203199 0.003558 -0.003326 0.022985 - 8 H 4.106184 -0.179531 0.309413 0.002126 0.000437 -0.000372 - 9 H 1.088927 -0.191228 -2.081397 -0.040255 0.052468 -0.013910 - 10 C 0.098827 2.764149 -0.210185 0.005679 -0.006177 -0.024199 - 11 H -1.540111 3.903521 0.124230 0.006981 -0.006722 0.009482 - 12 H 1.954777 3.640416 -0.336171 0.004425 -0.004926 -0.000322 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 5 energy= -156.227991 - string: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 605.0 - Time prior to 1st pass: 605.0 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.827D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2263076401 -2.76D+02 8.05D-04 6.18D-04 605.7 - d= 0,ls=0.0,diis 2 -156.2264599377 -1.52D-04 2.54D-04 2.64D-05 606.0 - d= 0,ls=0.0,diis 3 -156.2264537028 6.23D-06 1.75D-04 7.66D-05 606.3 - d= 0,ls=0.0,diis 4 -156.2264643475 -1.06D-05 4.06D-05 4.65D-06 606.6 - d= 0,ls=0.0,diis 5 -156.2264650143 -6.67D-07 1.22D-05 2.62D-07 606.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2264650501 -3.58D-08 2.93D-06 1.53D-08 607.2 - d= 0,ls=0.0,diis 7 -156.2264650525 -2.37D-09 8.89D-07 6.15D-10 607.5 - - - Total DFT energy = -156.226465052515 - One electron energy = -446.031892644378 - Coulomb energy = 194.171634722933 - Exchange-Corr. energy = -24.522898455763 - Nuclear repulsion energy = 120.156691324693 - - Numeric. integr. density = 31.999983532240 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009097D+01 - MO Center= 1.3D+00, -6.7D-01, 2.3D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985558 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.414380D-01 - MO Center= 9.7D-02, 9.0D-02, -5.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.452407 2 C s 45 0.182406 10 C s - 10 -0.174065 2 C s 6 0.172531 1 C s - 11 0.164298 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.027023D-01 - MO Center= -8.4D-01, -4.0D-01, 9.9D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.572348 1 C s 45 -0.200107 10 C s - 1 -0.188337 1 C s 2 0.178717 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.658565D-01 - MO Center= 5.5D-01, 2.0D-01, 9.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.409878 6 C s 45 -0.401494 10 C s - 13 -0.175639 2 C py 26 0.161971 6 C s - 25 -0.157845 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.318232D-01 - MO Center= 3.1D-01, 4.0D-01, 4.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.458325 2 C s 45 -0.332550 10 C s - 30 -0.297567 6 C s 43 -0.182300 10 C py - 6 -0.163075 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.757446D-01 - MO Center= -1.9D-01, -2.2D-02, -1.7D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.187966 1 C px 15 0.168935 2 C s - - Vector 10 Occ=2.000000D+00 E=-4.486193D-01 - MO Center= 5.8D-02, -5.9D-02, 1.7D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.219994 1 C py 27 0.200269 6 C px - 30 0.191235 6 C s 42 -0.166218 10 C px - 8 0.155328 1 C py 12 -0.150661 2 C px - - Vector 11 Occ=2.000000D+00 E=-4.312333D-01 - MO Center= -5.4D-01, -3.8D-01, 6.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.259437 1 C pz 9 0.204958 1 C pz - 28 0.179671 6 C py 19 -0.155738 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.838911D-01 - MO Center= -2.8D-01, -4.2D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.195359 1 C pz 28 -0.177840 6 C py - 23 0.173263 5 H s 24 0.170473 5 H s - 27 0.170006 6 C px 9 0.159439 1 C pz - 12 -0.157617 2 C px 43 -0.157936 10 C py - - Vector 13 Occ=2.000000D+00 E=-3.757313D-01 - MO Center= 1.2D-01, 5.9D-02, 1.7D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.224372 10 C px 28 -0.200027 6 C py - 4 0.195433 1 C py 46 0.166809 10 C px - 8 0.156112 1 C py 36 -0.153101 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.591973D-01 - MO Center= -2.5D-02, 2.8D-01, 5.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.229705 2 C px 3 0.223651 1 C px - 42 0.205407 10 C px 7 0.177679 1 C px - 27 0.173572 6 C px 52 0.166035 12 H s - 46 0.162694 10 C px 51 0.151526 12 H s - 16 -0.150370 2 C px - - Vector 15 Occ=2.000000D+00 E=-3.392899D-01 - MO Center= -2.2D-02, 1.3D-01, -7.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.254498 2 C py 43 -0.203734 10 C py - 39 -0.193524 9 H s 17 0.191828 2 C py - 44 0.166362 10 C pz 29 0.152674 6 C pz - - Vector 16 Occ=2.000000D+00 E=-1.730998D-01 - MO Center= 6.4D-01, 2.4D-01, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.415331 6 C pz 48 -0.403099 10 C pz - 29 0.321195 6 C pz 44 -0.310206 10 C pz - 18 0.206958 2 C pz 39 0.171613 9 H s - 45 0.167241 10 C s 14 0.150779 2 C pz - - Vector 17 Occ=0.000000D+00 E= 1.047661D-02 - MO Center= 4.2D-01, 3.9D-01, -3.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.617311 10 C s 39 0.599060 9 H s - 48 0.484987 10 C pz 33 0.452185 6 C pz - 30 -0.321506 6 C s 18 -0.288228 2 C pz - 44 0.274514 10 C pz 29 0.271985 6 C pz - 50 0.259656 11 H s 38 0.190627 9 H s - - Vector 18 Occ=0.000000D+00 E= 3.579629D-02 - MO Center= 1.1D-01, -3.7D-02, -5.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.056219 9 H s 18 0.734389 2 C pz - 20 0.533906 3 H s 14 0.352649 2 C pz - 15 -0.348071 2 C s 6 -0.296561 1 C s - 33 -0.279892 6 C pz 45 -0.221057 10 C s - 9 0.204198 1 C pz 38 0.164466 9 H s - - Vector 19 Occ=0.000000D+00 E= 1.278312D-01 - MO Center= -3.4D-01, -1.1D-01, 2.9D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.376562 1 C s 22 -0.852889 4 H s - 24 -0.851383 5 H s 37 -0.657495 8 H s - 52 -0.654557 12 H s 30 0.603719 6 C s - 45 0.556991 10 C s 47 0.526086 10 C py - 50 -0.482032 11 H s 35 -0.479309 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.603663D-01 - MO Center= -7.6D-01, 4.8D-01, 2.1D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.030338 11 H s 22 0.916894 4 H s - 24 -0.830099 5 H s 46 0.814040 10 C px - 52 -0.756254 12 H s 7 0.699161 1 C px - 8 -0.571372 1 C py 6 0.424791 1 C s - 15 -0.331102 2 C s 47 -0.306270 10 C py - - Vector 21 Occ=0.000000D+00 E= 1.643607D-01 - MO Center= -6.2D-03, -5.0D-01, 3.7D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.948280 7 H s 8 0.843804 1 C py - 24 0.806007 5 H s 37 -0.793268 8 H s - 22 -0.705555 4 H s 32 0.683678 6 C py - 6 0.508265 1 C s 50 0.452263 11 H s - 15 -0.405901 2 C s 33 -0.316163 6 C pz - - Vector 22 Occ=0.000000D+00 E= 1.766512D-01 - MO Center= -3.9D-01, -1.3D-01, -1.7D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.705861 1 C s 20 -1.152437 3 H s - 45 -0.781323 10 C s 37 0.741764 8 H s - 30 -0.700633 6 C s 52 0.699819 12 H s - 22 -0.664283 4 H s 24 -0.543369 5 H s - 50 0.491422 11 H s 31 -0.429885 6 C px - - Vector 23 Occ=0.000000D+00 E= 1.996138D-01 - MO Center= 3.2D-01, 7.2D-01, 5.1D-02, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.726381 10 C s 30 -1.068912 6 C s - 52 -1.014058 12 H s 50 -0.951018 11 H s - 35 0.734663 7 H s 37 0.685958 8 H s - 15 -0.626197 2 C s 20 -0.579285 3 H s - 9 -0.521034 1 C pz 17 -0.416482 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.058758D-01 - MO Center= -4.0D-01, -8.6D-01, 1.1D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.350561 6 C s 20 -1.207453 3 H s - 9 -1.109772 1 C pz 35 -0.822390 7 H s - 24 0.805079 5 H s 22 0.641379 4 H s - 37 -0.641068 8 H s 15 -0.555384 2 C s - 39 0.418740 9 H s 18 0.402504 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.404150D-01 - MO Center= -2.6D-01, -2.0D-01, 2.0D-01, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.587170 2 C s 6 -1.005563 1 C s - 47 0.832234 10 C py 35 0.823859 7 H s - 45 -0.820604 10 C s 8 -0.772573 1 C py - 30 -0.774316 6 C s 7 -0.724891 1 C px - 31 0.597890 6 C px 16 -0.547091 2 C px - - Vector 26 Occ=0.000000D+00 E= 2.444198D-01 - MO Center= 9.6D-02, 3.0D-01, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.015036 10 C px 52 -1.013904 12 H s - 50 1.004403 11 H s 15 0.949662 2 C s - 7 -0.789343 1 C px 24 0.784935 5 H s - 35 -0.768878 7 H s 37 0.766000 8 H s - 32 -0.683847 6 C py 22 -0.658801 4 H s - - Vector 27 Occ=0.000000D+00 E= 3.454979D-01 - MO Center= 2.9D-01, 2.4D-01, 6.4D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.724231 2 C py 16 1.536025 2 C px - 47 1.478418 10 C py 32 -1.423025 6 C py - 45 -1.350330 10 C s 7 1.137131 1 C px - 15 1.121447 2 C s 37 1.016849 8 H s - 35 -0.989015 7 H s 6 0.935417 1 C s - - Vector 28 Occ=0.000000D+00 E= 3.980846D-01 - MO Center= 8.5D-01, -3.1D-01, 1.7D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.409434 6 C s 16 2.241852 2 C px - 31 2.201650 6 C px 17 -1.755410 2 C py - 15 1.530752 2 C s 32 -0.970215 6 C py - 47 -0.868431 10 C py 8 0.830848 1 C py - 46 -0.799231 10 C px 52 0.748231 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.459917D-01 - MO Center= -4.6D-01, 6.2D-02, -3.0D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.627187 1 C py 46 -0.506854 10 C px - 4 -0.482990 1 C py 31 0.413031 6 C px - 42 0.393460 10 C px 27 -0.383707 6 C px - 23 0.375093 5 H s 9 -0.331578 1 C pz - 21 -0.278670 4 H s 51 0.264153 12 H s - - - center of mass - -------------- - x = 0.01588043 y = 0.02624284 z = 0.10890733 - - moments of inertia (a.u.) - ------------------ - 196.981456500373 -12.279985207104 -2.600996062893 - -12.279985207104 217.881912542837 34.461948110750 - -2.600996062893 34.461948110750 377.275053888825 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.329590 0.009999 0.009999 -0.349588 - 1 0 1 0 -0.116881 -0.376186 -0.376186 0.635491 - 1 0 0 1 -0.050929 -1.555493 -1.555493 3.060057 - - 2 2 0 0 -19.384593 -74.112589 -74.112589 128.840585 - 2 1 1 0 0.717533 -4.247806 -4.247806 9.213146 - 2 1 0 1 -0.407391 -0.723444 -0.723444 1.039496 - 2 0 2 0 -20.185148 -67.218437 -67.218437 114.251727 - 2 0 1 1 0.359227 10.575424 10.575424 -20.791621 - 2 0 0 2 -21.317919 -18.602456 -18.602456 15.886993 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.434438 -1.307976 0.298934 -0.001879 0.002212 -0.003643 - 2 C 0.135662 0.017235 0.260433 -0.009520 0.017183 -0.013860 - 3 H -3.007586 -1.900789 -1.609822 -0.002174 -0.001704 -0.002409 - 4 H -3.922445 -0.064433 1.028128 -0.002634 0.000424 -0.001696 - 5 H -2.297271 -2.990576 1.479147 0.002400 0.002226 -0.001464 - 6 C 2.381701 -1.267565 0.432710 0.000947 0.002017 -0.025155 - 7 H 2.437830 -3.117550 1.255560 -0.002981 0.010782 0.006881 - 8 H 4.107312 -0.160730 0.270960 -0.001764 0.006065 -0.002108 - 9 H 0.673124 0.540738 -2.196412 0.024383 -0.060251 0.004074 - 10 C 0.125812 2.697861 -0.484500 -0.004820 0.010910 0.019782 - 11 H -1.526186 3.831556 0.092025 -0.003227 0.009057 0.020206 - 12 H 1.933212 3.659946 -0.304985 0.001267 0.001079 -0.000607 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 6 energy= -156.226465 - string: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 608.2 - Time prior to 1st pass: 608.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.947D+05 #integrals = 8.856D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3218378476 -2.77D+02 7.49D-04 8.31D-04 608.9 - d= 0,ls=0.0,diis 2 -156.3219975675 -1.60D-04 3.06D-04 1.23D-04 609.3 - d= 0,ls=0.0,diis 3 -156.3220021819 -4.61D-06 1.45D-04 9.54D-05 609.5 - d= 0,ls=0.0,diis 4 -156.3220140638 -1.19D-05 3.26D-05 3.90D-06 609.8 - d= 0,ls=0.0,diis 5 -156.3220145363 -4.73D-07 9.86D-06 2.99D-07 610.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3220145782 -4.19D-08 2.05D-06 6.22D-09 610.4 - d= 0,ls=0.0,diis 7 -156.3220145792 -9.35D-10 8.32D-07 5.59D-10 610.7 - - - Total DFT energy = -156.322014579150 - One electron energy = -447.039589084326 - Coulomb energy = 194.770379625100 - Exchange-Corr. energy = -24.588310171023 - Nuclear repulsion energy = 120.535505051098 - - Numeric. integr. density = 32.000025398914 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009379D+01 - MO Center= 1.3D+00, -6.5D-01, 3.2D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985400 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.214951D-01 - MO Center= 8.1D-02, 1.0D-01, 6.0D-03, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.367049 2 C s 45 0.255712 10 C s - 6 0.193041 1 C s 10 -0.163798 2 C s - 11 0.163255 2 C s 30 0.162938 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.957948D-01 - MO Center= -8.0D-01, -2.6D-01, 5.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.559493 1 C s 45 -0.300504 10 C s - 1 -0.182938 1 C s 2 0.172975 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.740298D-01 - MO Center= 5.7D-01, 1.0D-01, 7.9D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.422166 6 C s 45 -0.399763 10 C s - 26 0.170845 6 C s 25 -0.164214 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.173000D-01 - MO Center= 3.1D-01, 1.1D-01, 9.9D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476294 2 C s 30 -0.279535 6 C s - 45 -0.249260 10 C s 6 -0.182466 1 C s - 43 -0.180201 10 C py 27 -0.169193 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.663242D-01 - MO Center= -6.1D-02, 3.4D-01, -8.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.182233 10 C py 49 0.153578 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.450627D-01 - MO Center= 1.7D-01, -1.0D-01, 1.7D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.204919 1 C py 12 -0.196553 2 C px - 42 -0.192855 10 C px 27 0.177183 6 C px - 30 0.165723 6 C s - - Vector 11 Occ=2.000000D+00 E=-4.332940D-01 - MO Center= -7.4D-02, -1.8D-01, 6.4D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.216190 6 C py 44 0.171728 10 C pz - 21 0.152542 4 H s - - Vector 12 Occ=2.000000D+00 E=-3.935374D-01 - MO Center= -8.7D-01, -3.4D-01, -1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.321201 1 C pz 9 0.255998 1 C pz - 19 -0.214025 3 H s 20 -0.201711 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.738727D-01 - MO Center= -1.7D-01, -3.0D-01, 2.5D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.208886 6 C px 3 0.201656 1 C px - 4 -0.197803 1 C py 21 -0.184842 4 H s - 22 -0.181535 4 H s 36 0.171137 8 H s - 37 0.167488 8 H s 8 -0.160252 1 C py - 7 0.156459 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.542153D-01 - MO Center= -8.2D-02, 6.6D-01, -3.6D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.266679 10 C px 12 -0.236785 2 C px - 46 0.215905 10 C px 52 0.208690 12 H s - 51 0.194707 12 H s 3 0.192768 1 C px - 50 -0.155514 11 H s 7 0.151647 1 C px - - Vector 15 Occ=2.000000D+00 E=-3.226608D-01 - MO Center= 1.3D-01, 2.0D-01, 7.8D-04, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.301177 2 C py 17 0.221601 2 C py - 44 0.220013 10 C pz 43 -0.212078 10 C py - 48 0.182000 10 C pz 47 -0.160812 10 C py - 35 0.153329 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.251177D-01 - MO Center= 6.0D-01, -1.9D-01, 1.2D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.363452 6 C pz 18 0.330304 2 C pz - 29 0.329913 6 C pz 14 0.290999 2 C pz - 44 -0.178778 10 C pz 48 -0.178742 10 C pz - 39 0.151189 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.130867D-02 - MO Center= 4.0D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.635616 2 C pz 33 -0.583004 6 C pz - 20 0.446340 3 H s 14 0.367103 2 C pz - 39 0.357693 9 H s 29 -0.294472 6 C pz - 6 -0.205576 1 C s 32 -0.182307 6 C py - 9 0.172946 1 C pz 52 -0.157258 12 H s - - Vector 18 Occ=0.000000D+00 E= 1.044757D-01 - MO Center= -3.4D-01, 6.3D-01, -3.6D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.205416 10 C s 6 0.951001 1 C s - 39 -0.904499 9 H s 50 -0.728202 11 H s - 22 -0.658944 4 H s 20 -0.487598 3 H s - 30 0.445051 6 C s 37 -0.418241 8 H s - 7 -0.402555 1 C px 48 -0.397687 10 C pz - - Vector 19 Occ=0.000000D+00 E= 1.468703D-01 - MO Center= 2.4D-01, 1.7D-01, 4.2D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.969206 5 H s 52 0.890353 12 H s - 6 -0.871581 1 C s 37 0.687281 8 H s - 39 -0.672321 9 H s 46 -0.629271 10 C px - 30 -0.583377 6 C s 31 -0.466972 6 C px - 50 -0.444786 11 H s 48 -0.440178 10 C pz - - Vector 20 Occ=0.000000D+00 E= 1.667232D-01 - MO Center= 3.3D-01, 1.6D-02, 1.2D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.014404 7 H s 50 0.782019 11 H s - 46 0.651330 10 C px 32 0.647647 6 C py - 52 -0.636985 12 H s 37 -0.610472 8 H s - 39 -0.597566 9 H s 24 0.550074 5 H s - 48 -0.522405 10 C pz 7 0.442915 1 C px - - Vector 21 Occ=0.000000D+00 E= 1.714032D-01 - MO Center= -4.9D-01, -4.9D-02, 1.9D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.096070 4 H s 8 -0.856354 1 C py - 39 -0.808881 9 H s 37 0.785465 8 H s - 24 -0.730380 5 H s 45 0.691933 10 C s - 47 -0.519749 10 C py 30 -0.498886 6 C s - 50 0.411274 11 H s 20 -0.375578 3 H s - - Vector 22 Occ=0.000000D+00 E= 1.789599D-01 - MO Center= -8.0D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.831375 1 C s 20 -1.132056 3 H s - 22 -0.915605 4 H s 45 -0.873466 10 C s - 30 -0.670431 6 C s 50 0.587431 11 H s - 37 0.528196 8 H s 35 0.484145 7 H s - 52 0.478829 12 H s 24 -0.449780 5 H s - - Vector 23 Occ=0.000000D+00 E= 2.008921D-01 - MO Center= 7.3D-01, 5.8D-01, 1.4D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.402311 10 C s 30 1.386098 6 C s - 52 1.058726 12 H s 35 -0.931733 7 H s - 50 0.841151 11 H s 37 -0.796463 8 H s - 48 -0.599017 10 C pz 17 0.477955 2 C py - 15 0.356846 2 C s 47 -0.342324 10 C py - - Vector 24 Occ=0.000000D+00 E= 2.097971D-01 - MO Center= -9.6D-01, -4.7D-01, -2.0D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.290775 3 H s 9 1.182700 1 C pz - 24 -0.905164 5 H s 39 -0.647936 9 H s - 22 -0.618319 4 H s 30 -0.616573 6 C s - 15 0.551139 2 C s 50 0.550494 11 H s - 48 -0.464789 10 C pz 45 -0.444199 10 C s - - Vector 25 Occ=0.000000D+00 E= 2.348612D-01 - MO Center= -3.0D-02, -6.8D-02, 2.6D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.997515 7 H s 24 -0.866784 5 H s - 50 -0.866078 11 H s 22 0.856314 4 H s - 46 -0.795782 10 C px 8 -0.769123 1 C py - 52 0.715611 12 H s 45 -0.629502 10 C s - 32 0.592697 6 C py 37 -0.586521 8 H s - - Vector 26 Occ=0.000000D+00 E= 2.565232D-01 - MO Center= -4.4D-01, 2.1D-02, 2.6D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.766338 2 C s 6 -1.195295 1 C s - 7 -1.093523 1 C px 47 0.974881 10 C py - 45 -0.916115 10 C s 16 -0.696961 2 C px - 30 -0.663401 6 C s 52 -0.493201 12 H s - 46 0.471490 10 C px 8 -0.451368 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.373170D-01 - MO Center= 3.5D-01, 5.3D-02, 3.9D-02, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.799126 2 C py 32 -1.314759 6 C py - 47 1.299692 10 C py 45 -1.268038 10 C s - 16 1.221829 2 C px 37 1.208334 8 H s - 7 1.163935 1 C px 35 -1.037160 7 H s - 6 1.009518 1 C s 31 -0.562748 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.067442D-01 - MO Center= 9.9D-01, -5.0D-01, 2.7D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.941052 6 C s 16 2.687829 2 C px - 31 2.380003 6 C px 15 2.298348 2 C s - 17 -1.336345 2 C py 32 -1.287043 6 C py - 8 0.865621 1 C py 46 -0.737244 10 C px - 6 0.557150 1 C s 52 0.554625 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.495855D-01 - MO Center= -5.5D-01, 2.7D-01, -9.7D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.616905 1 C py 47 -0.567078 10 C py - 4 -0.491549 1 C py 46 -0.453544 10 C px - 42 0.404394 10 C px 23 0.350865 5 H s - 51 0.332606 12 H s 15 -0.330291 2 C s - 27 -0.324998 6 C px 9 -0.320320 1 C pz - - - center of mass - -------------- - x = 0.01965422 y = 0.00512598 z = 0.12967184 - - moments of inertia (a.u.) - ------------------ - 194.992091020113 -14.545744314198 -7.810051761273 - -14.545744314198 223.174060053651 44.394202219352 - -7.810051761273 44.394202219352 367.334624985772 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.204034 0.088003 0.088003 -0.380039 - 1 0 1 0 0.007975 -0.200207 -0.200207 0.408389 - 1 0 0 1 -0.103918 -1.756255 -1.756255 3.408591 - - 2 2 0 0 -19.136897 -73.546099 -73.546099 127.955301 - 2 1 1 0 0.371435 -5.026810 -5.026810 10.425054 - 2 1 0 1 -0.290276 -2.223749 -2.223749 4.157222 - 2 0 2 0 -19.407082 -64.844089 -64.844089 110.281096 - 2 0 1 1 0.182736 13.614290 13.614290 -27.045843 - 2 0 0 2 -21.165916 -20.490322 -20.490322 19.814728 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.432077 -1.305322 0.299894 -0.002033 0.003018 -0.006571 - 2 C 0.149218 -0.050141 0.419664 -0.002612 0.007141 -0.018083 - 3 H -2.992003 -1.789488 -1.657868 -0.006007 -0.002734 -0.003952 - 4 H -3.923753 -0.064658 1.038283 -0.002658 0.001946 -0.002765 - 5 H -2.345738 -3.042539 1.392171 0.005794 0.005587 -0.002109 - 6 C 2.365582 -1.232544 0.596425 0.001997 0.001653 -0.018140 - 7 H 2.474806 -3.150634 1.252476 -0.005205 0.009158 0.003888 - 8 H 4.087906 -0.143596 0.271079 -0.000145 0.007007 -0.004962 - 9 H 0.362677 1.359672 -2.422511 0.019305 -0.060149 0.025157 - 10 C 0.166709 2.567143 -0.671862 -0.004656 0.010729 0.001525 - 11 H -1.453409 3.741036 -0.013442 -0.004247 0.011304 0.024379 - 12 H 1.912884 3.623786 -0.316316 0.000468 0.005340 0.001632 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 7 energy= -156.322015 - string: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 611.4 - Time prior to 1st pass: 611.4 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.927D+05 #integrals = 8.823D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3618378339 -2.76D+02 4.88D-04 3.78D-04 612.0 - d= 0,ls=0.0,diis 2 -156.3619105780 -7.27D-05 1.16D-04 8.96D-06 612.3 - d= 0,ls=0.0,diis 3 -156.3619108116 -2.34D-07 5.08D-05 1.06D-05 612.6 - d= 0,ls=0.0,diis 4 -156.3619121614 -1.35D-06 1.20D-05 3.29D-07 612.9 - d= 0,ls=0.0,diis 5 -156.3619121901 -2.88D-08 4.99D-06 1.11D-07 613.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3619122050 -1.49D-08 9.02D-07 1.10D-09 613.5 - d= 0,ls=0.0,diis 7 -156.3619122052 -1.67D-10 4.06D-07 1.43D-10 613.8 - - - Total DFT energy = -156.361912205178 - One electron energy = -446.072793820483 - Coulomb energy = 194.310788528589 - Exchange-Corr. energy = -24.598784496057 - Nuclear repulsion energy = 119.998877582772 - - Numeric. integr. density = 31.999976417760 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009863D+01 - MO Center= 1.2D+00, -6.3D-01, 3.6D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985184 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.089901D-01 - MO Center= 5.5D-02, 6.1D-02, 3.7D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.338861 2 C s 45 0.252427 10 C s - 6 0.220481 1 C s 30 0.187763 6 C s - 11 0.168972 2 C s 10 -0.162329 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.913511D-01 - MO Center= -7.4D-01, -1.1D-01, 6.0D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.537019 1 C s 45 -0.354353 10 C s - 1 -0.175915 1 C s 2 0.166522 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.770266D-01 - MO Center= 4.9D-01, 1.4D-01, 4.2D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.412014 6 C s 45 -0.399775 10 C s - 26 0.169295 6 C s 25 -0.161652 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.165938D-01 - MO Center= 3.5D-01, -1.2D-01, 1.3D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476882 2 C s 30 -0.283062 6 C s - 45 -0.204434 10 C s 6 -0.186129 1 C s - 27 -0.183716 6 C px 43 -0.157231 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.528779D-01 - MO Center= 3.0D-01, -9.2D-02, 1.4D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.238488 6 C py 3 -0.157600 1 C px - 34 -0.156827 7 H s - - Vector 10 Occ=2.000000D+00 E=-4.439533D-01 - MO Center= 1.1D-01, -5.2D-03, 9.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.199243 1 C py 27 0.193243 6 C px - 12 -0.172192 2 C px 42 -0.170056 10 C px - 51 -0.151864 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.366244D-01 - MO Center= -4.0D-01, 3.7D-01, -2.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.249169 10 C pz 38 -0.178129 9 H s - 48 0.176580 10 C pz 39 -0.158755 9 H s - 5 0.156373 1 C pz - - Vector 12 Occ=2.000000D+00 E=-3.876269D-01 - MO Center= -9.6D-01, 3.0D-03, -2.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.312050 1 C pz 9 0.249188 1 C pz - 19 -0.209386 3 H s 20 -0.197107 3 H s - 44 -0.188094 10 C pz 48 -0.150617 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.721627D-01 - MO Center= -3.4D-01, -4.1D-01, 2.5D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.218846 1 C py 27 -0.207907 6 C px - 3 -0.194285 1 C px 8 0.177378 1 C py - 23 -0.176889 5 H s 21 0.165944 4 H s - 22 0.163511 4 H s 24 -0.163187 5 H s - 36 -0.154527 8 H s 37 -0.153389 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.589914D-01 - MO Center= 6.3D-02, 7.5D-01, -1.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.280777 10 C px 12 -0.236677 2 C px - 46 0.231793 10 C px 52 0.193199 12 H s - 51 0.190923 12 H s 3 0.175015 1 C px - 27 0.158014 6 C px 50 -0.156698 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.305586D-01 - MO Center= 1.9D-01, -2.6D-02, 8.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.282701 2 C py 43 -0.238037 10 C py - 17 0.195148 2 C py 47 -0.182812 10 C py - 28 -0.170204 6 C py 4 -0.168512 1 C py - 35 0.167231 7 H s 44 0.161479 10 C pz - - Vector 16 Occ=2.000000D+00 E=-2.381436D-01 - MO Center= 5.6D-01, -2.6D-01, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.363920 6 C pz 29 0.336290 6 C pz - 18 0.315555 2 C pz 14 0.298832 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.390635D-02 - MO Center= 4.3D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.603996 6 C pz 18 0.585184 2 C pz - 20 0.400062 3 H s 14 0.357694 2 C pz - 39 0.341127 9 H s 29 -0.314834 6 C pz - 32 -0.186941 6 C py 17 0.181546 2 C py - 6 -0.159861 1 C s 9 0.153463 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.164358D-01 - MO Center= -3.4D-01, 2.8D-01, -1.1D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.231647 1 C s 45 1.182963 10 C s - 22 -0.715808 4 H s 50 -0.657074 11 H s - 39 -0.645464 9 H s 52 -0.613770 12 H s - 24 -0.605586 5 H s 30 0.605108 6 C s - 20 -0.584293 3 H s 37 -0.554620 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.565237D-01 - MO Center= 2.8D-02, 4.8D-01, -4.3D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.905093 12 H s 46 -0.803796 10 C px - 24 0.726648 5 H s 50 -0.688443 11 H s - 37 0.676804 8 H s 39 -0.632420 9 H s - 22 -0.599853 4 H s 30 -0.510520 6 C s - 8 0.474300 1 C py 31 -0.462048 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.690844D-01 - MO Center= 3.7D-01, -6.0D-01, 3.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.111481 7 H s 37 -0.792912 8 H s - 24 0.783490 5 H s 32 0.770757 6 C py - 8 0.680232 1 C py 50 0.427215 11 H s - 52 -0.404650 12 H s 22 -0.384993 4 H s - 46 0.336585 10 C px 17 0.304495 2 C py - - Vector 21 Occ=0.000000D+00 E= 1.815314D-01 - MO Center= -5.3D-02, -8.9D-02, -2.0D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.040324 6 C s 20 0.805380 3 H s - 37 -0.800407 8 H s 39 0.740766 9 H s - 50 -0.693726 11 H s 6 -0.662159 1 C s - 24 0.638374 5 H s 35 -0.573024 7 H s - 48 0.544889 10 C pz 8 0.535209 1 C py - - Vector 22 Occ=0.000000D+00 E= 1.826792D-01 - MO Center= -8.3D-01, 3.2D-01, -3.2D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.748233 1 C s 45 -1.544202 10 C s - 39 1.002387 9 H s 22 -0.947991 4 H s - 20 -0.788632 3 H s 52 0.666570 12 H s - 24 -0.621182 5 H s 50 0.509385 11 H s - 48 0.370525 10 C pz 7 -0.306533 1 C px - - Vector 23 Occ=0.000000D+00 E= 2.020889D-01 - MO Center= 7.7D-02, -1.3D-01, 1.6D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.393435 6 C s 35 -0.886415 7 H s - 45 -0.876262 10 C s 9 -0.760902 1 C pz - 20 -0.757700 3 H s 37 -0.716285 8 H s - 22 0.690073 4 H s 52 0.672030 12 H s - 50 0.596263 11 H s 48 -0.508635 10 C pz - - Vector 24 Occ=0.000000D+00 E= 2.084055D-01 - MO Center= -8.2D-01, 5.1D-01, -3.8D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.033855 3 H s 50 1.023054 11 H s - 39 -0.962710 9 H s 9 0.893103 1 C pz - 48 -0.852167 10 C pz 22 -0.692825 4 H s - 45 -0.558405 10 C s 52 0.482340 12 H s - 24 -0.442532 5 H s 47 -0.420677 10 C py - - Vector 25 Occ=0.000000D+00 E= 2.333735D-01 - MO Center= 5.9D-02, -9.0D-03, 2.5D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.992168 5 H s 52 -0.938376 12 H s - 35 -0.871427 7 H s 46 0.834580 10 C px - 8 0.781722 1 C py 22 -0.744554 4 H s - 50 0.718976 11 H s 37 0.635735 8 H s - 45 0.623283 10 C s 15 -0.589571 2 C s - - Vector 26 Occ=0.000000D+00 E= 2.577763D-01 - MO Center= -3.7D-01, 7.5D-02, -5.3D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.824333 2 C s 6 -1.133673 1 C s - 7 -1.056145 1 C px 45 -1.029604 10 C s - 47 1.010191 10 C py 30 -0.735725 6 C s - 16 -0.644960 2 C px 8 -0.464609 1 C py - 52 -0.437053 12 H s 46 0.433393 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.433848D-01 - MO Center= 2.8D-01, 4.7D-02, 4.3D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.852172 2 C py 32 -1.319730 6 C py - 16 1.268578 2 C px 47 1.261674 10 C py - 7 1.220861 1 C px 45 -1.206616 10 C s - 37 1.185308 8 H s 35 -1.051545 7 H s - 6 1.044265 1 C s 31 -0.573503 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.205600D-01 - MO Center= 1.0D+00, -5.0D-01, 3.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.941938 6 C s 16 2.709452 2 C px - 31 2.460003 6 C px 15 2.291381 2 C s - 17 -1.378153 2 C py 32 -1.293138 6 C py - 8 0.903050 1 C py 46 -0.770796 10 C px - 52 0.598430 12 H s 6 0.536514 1 C s - - Vector 29 Occ=0.000000D+00 E= 6.524735D-01 - MO Center= -4.8D-01, 2.0D-01, -5.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.592154 1 C py 46 -0.507639 10 C px - 4 -0.474407 1 C py 47 -0.419009 10 C py - 42 0.414882 10 C px 23 0.368436 5 H s - 27 -0.359956 6 C px 51 0.341165 12 H s - 43 0.289309 10 C py 21 -0.279466 4 H s - - - center of mass - -------------- - x = 0.00487775 y = 0.02234975 z = 0.10710187 - - moments of inertia (a.u.) - ------------------ - 200.848498185023 -14.660531845947 -10.742606953077 - -14.660531845947 225.745983109486 50.757077663696 - -10.742606953077 50.757077663696 367.630597871027 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.170861 0.405139 0.405139 -0.981138 - 1 0 1 0 0.038858 -0.569005 -0.569005 1.176867 - 1 0 0 1 -0.146677 -1.356056 -1.356056 2.565435 - - 2 2 0 0 -19.060205 -73.051722 -73.051722 127.043239 - 2 1 1 0 0.272547 -5.015988 -5.015988 10.304523 - 2 1 0 1 -0.152417 -3.062234 -3.062234 5.972051 - 2 0 2 0 -19.228690 -65.731127 -65.731127 112.233565 - 2 0 1 1 -0.245480 15.674860 15.674860 -31.595200 - 2 0 0 2 -20.849633 -21.728611 -21.728611 22.607589 - - - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.422816 -1.322575 0.304263 -0.001467 0.001631 -0.003093 - 2 C 0.146590 -0.040794 0.350378 -0.001026 0.002604 0.001852 - 3 H -3.070882 -1.633269 -1.661349 -0.004620 -0.001709 -0.003801 - 4 H -3.872163 -0.145964 1.213514 -0.001962 0.001845 -0.002074 - 5 H -2.312920 -3.155545 1.238921 0.003198 0.002572 -0.001595 - 6 C 2.356284 -1.196145 0.672052 0.000533 0.002370 -0.006791 - 7 H 2.474545 -3.151490 1.252747 -0.003372 0.003085 0.000552 - 8 H 4.090168 -0.138218 0.321128 -0.000032 0.005507 -0.005131 - 9 H -0.090281 2.004121 -2.738421 0.007561 -0.024224 0.007157 - 10 C 0.131981 2.570753 -0.752381 0.000099 0.001520 0.004020 - 11 H -1.394693 3.749577 0.012586 0.001232 0.002028 0.008630 - 12 H 1.922858 3.580219 -0.519555 -0.000145 0.002772 0.000274 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 8 energy= -156.361912 - string: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 614.5 - Time prior to 1st pass: 614.5 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.915D+05 #integrals = 8.800D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3709207007 -2.76D+02 2.98D-04 1.56D-04 615.2 - d= 0,ls=0.0,diis 2 -156.3709559686 -3.53D-05 6.08D-05 2.43D-06 615.5 - d= 0,ls=0.0,diis 3 -156.3709562176 -2.49D-07 2.94D-05 2.32D-06 615.8 - d= 0,ls=0.0,diis 4 -156.3709565152 -2.98D-07 7.69D-06 1.46D-07 616.1 - d= 0,ls=0.0,diis 5 -156.3709565312 -1.60D-08 2.49D-06 3.60D-08 616.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3709565360 -4.89D-09 3.48D-07 9.06D-11 616.7 - d= 0,ls=0.0,diis 7 -156.3709565361 -2.09D-11 9.11D-08 3.72D-12 617.0 - - - Total DFT energy = -156.370956536064 - One electron energy = -445.128553214067 - Coulomb energy = 193.832984857625 - Exchange-Corr. energy = -24.591855244078 - Nuclear repulsion energy = 119.516467064457 - - Numeric. integr. density = 31.999984828813 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010069D+01 - MO Center= 1.2D+00, -6.3D-01, 3.6D-01, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985121 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.048466D-01 - MO Center= 4.3D-02, 2.7D-02, 2.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.333016 2 C s 45 0.245047 10 C s - 6 0.231937 1 C s 30 0.196873 6 C s - 11 0.171247 2 C s 10 -0.162234 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.901828D-01 - MO Center= -6.7D-01, 6.7D-02, -7.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.508067 1 C s 45 -0.407199 10 C s - 1 -0.166397 1 C s 2 0.157430 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.783701D-01 - MO Center= 4.2D-01, 3.2D-02, 5.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.414267 6 C s 45 -0.358639 10 C s - 6 -0.212906 1 C s 26 0.171582 6 C s - 25 -0.163059 6 C s 12 0.157888 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.184220D-01 - MO Center= 3.7D-01, -1.7D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.469430 2 C s 30 -0.282789 6 C s - 45 -0.193717 10 C s 6 -0.185550 1 C s - 27 -0.184158 6 C px 43 -0.154321 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.519747D-01 - MO Center= 4.0D-01, -2.0D-01, 1.5D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.248273 6 C py 3 -0.172676 1 C px - 34 -0.160245 7 H s 32 0.158286 6 C py - 13 0.153302 2 C py - - Vector 10 Occ=2.000000D+00 E=-4.433438D-01 - MO Center= 8.8D-02, -4.7D-02, 7.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.213970 1 C py 27 0.202694 6 C px - 12 -0.180694 2 C px 42 -0.174554 10 C px - 8 0.153672 1 C py 23 -0.153638 5 H s - - Vector 11 Occ=2.000000D+00 E=-4.326819D-01 - MO Center= -6.0D-01, 4.5D-01, -2.5D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.247476 10 C pz 5 0.209548 1 C pz - 48 0.180900 10 C pz 38 -0.161163 9 H s - 9 0.153646 1 C pz - - Vector 12 Occ=2.000000D+00 E=-3.853883D-01 - MO Center= -9.2D-01, 2.7D-01, -2.7D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.287288 1 C pz 44 -0.233826 10 C pz - 9 0.229853 1 C pz 48 -0.187297 10 C pz - 19 -0.185448 3 H s 20 -0.171511 3 H s - 38 0.158994 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.702632D-01 - MO Center= -3.4D-01, -4.0D-01, 1.8D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.228833 1 C py 23 -0.194750 5 H s - 8 0.185003 1 C py 24 -0.183017 5 H s - 27 -0.181732 6 C px 3 -0.169113 1 C px - 42 0.158046 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.623280D-01 - MO Center= 1.0D-01, 6.4D-01, -1.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.269522 10 C px 12 -0.237798 2 C px - 46 0.224578 10 C px 3 0.176621 1 C px - 27 0.173210 6 C px 51 0.171744 12 H s - 52 0.168114 12 H s - - Vector 15 Occ=2.000000D+00 E=-3.335828D-01 - MO Center= 2.0D-01, -8.5D-02, 8.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.262394 2 C py 43 -0.242710 10 C py - 47 -0.187599 10 C py 17 0.180391 2 C py - 3 -0.179473 1 C px 4 -0.166720 1 C py - 28 -0.163884 6 C py 35 0.160216 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.410092D-01 - MO Center= 5.4D-01, -2.6D-01, 1.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.362314 6 C pz 29 0.334456 6 C pz - 18 0.302677 2 C pz 14 0.294705 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.588766D-02 - MO Center= 4.5D-01, -2.4D-01, 1.6D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.608469 6 C pz 18 0.582311 2 C pz - 14 0.356113 2 C pz 20 0.333207 3 H s - 29 -0.322861 6 C pz 39 0.302652 9 H s - 22 -0.208724 4 H s 17 0.198476 2 C py - 32 -0.199134 6 C py 50 -0.193985 11 H s - - Vector 18 Occ=0.000000D+00 E= 1.182744D-01 - MO Center= -3.1D-01, 2.1D-01, -9.2D-02, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.248702 1 C s 45 1.201760 10 C s - 22 -0.665554 4 H s 52 -0.667558 12 H s - 24 -0.657358 5 H s 30 0.651015 6 C s - 50 -0.632271 11 H s 20 -0.615937 3 H s - 39 -0.616511 9 H s 37 -0.551453 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.567458D-01 - MO Center= -1.7D-01, 3.9D-01, -8.8D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.861323 12 H s 46 0.821565 10 C px - 24 -0.715631 5 H s 50 0.683231 11 H s - 22 0.662371 4 H s 39 0.637896 9 H s - 37 -0.592948 8 H s 20 0.527847 3 H s - 8 -0.523717 1 C py 7 0.482170 1 C px - - Vector 20 Occ=0.000000D+00 E= 1.673628D-01 - MO Center= 4.4D-01, -5.1D-01, 2.8D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.046299 7 H s 37 -0.877780 8 H s - 32 0.744827 6 C py 24 0.684920 5 H s - 8 0.644441 1 C py 6 0.449335 1 C s - 45 -0.423103 10 C s 52 -0.422332 12 H s - 22 -0.414220 4 H s 50 0.389179 11 H s - - Vector 21 Occ=0.000000D+00 E= 1.831717D-01 - MO Center= -7.9D-01, 2.6D-01, -2.5D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.738800 1 C s 45 -1.573648 10 C s - 24 -0.833563 5 H s 39 0.832910 9 H s - 20 -0.825496 3 H s 22 -0.744375 4 H s - 50 0.716414 11 H s 52 0.691070 12 H s - 47 -0.278907 10 C py 7 -0.269418 1 C px - - Vector 22 Occ=0.000000D+00 E= 1.888144D-01 - MO Center= 2.2D-01, -1.1D-02, -1.7D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.255888 6 C s 39 0.823076 9 H s - 37 -0.809569 8 H s 35 -0.751474 7 H s - 45 -0.716021 10 C s 20 0.605700 3 H s - 48 0.604414 10 C pz 22 -0.569327 4 H s - 50 -0.552617 11 H s 52 0.548184 12 H s - - Vector 23 Occ=0.000000D+00 E= 1.996133D-01 - MO Center= -2.0D-01, -1.4D-01, 1.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.268824 6 C s 9 -0.848259 1 C pz - 22 0.829753 4 H s 20 -0.807905 3 H s - 35 -0.793300 7 H s 45 -0.660435 10 C s - 37 -0.651478 8 H s 50 0.621888 11 H s - 48 -0.566302 10 C pz 52 0.529647 12 H s - - Vector 24 Occ=0.000000D+00 E= 2.057943D-01 - MO Center= -8.8D-01, 6.7D-01, -3.8D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.074962 11 H s 39 -1.034459 9 H s - 20 0.960456 3 H s 48 -0.928024 10 C pz - 22 -0.826750 4 H s 9 0.819172 1 C pz - 47 -0.399943 10 C py 45 -0.295975 10 C s - 52 0.269037 12 H s 44 -0.233785 10 C pz - - Vector 25 Occ=0.000000D+00 E= 2.346367D-01 - MO Center= 1.5D-01, -3.3D-03, 1.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.031092 5 H s 52 -1.032009 12 H s - 46 0.857654 10 C px 35 -0.787255 7 H s - 8 0.742055 1 C py 37 0.701935 8 H s - 22 -0.608878 4 H s 50 0.562892 11 H s - 45 0.531431 10 C s 32 -0.513305 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.525199D-01 - MO Center= -3.5D-01, 1.2D-01, -7.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.835220 2 C s 6 -1.109813 1 C s - 45 -1.045745 10 C s 47 1.007634 10 C py - 7 -0.993113 1 C px 30 -0.732466 6 C s - 16 -0.633263 2 C px 8 -0.525608 1 C py - 46 0.338834 10 C px 31 0.307250 6 C px - - Vector 27 Occ=0.000000D+00 E= 3.447272D-01 - MO Center= 2.2D-01, -6.9D-03, 4.5D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.907257 2 C py 32 -1.289573 6 C py - 7 1.268259 1 C px 16 1.239997 2 C px - 47 1.242679 10 C py 45 -1.168611 10 C s - 37 1.146413 8 H s 6 1.085992 1 C s - 35 -1.082494 7 H s 31 -0.648091 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.312587D-01 - MO Center= 1.0D+00, -5.1D-01, 3.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.899579 6 C s 16 2.678407 2 C px - 31 2.488273 6 C px 15 2.305744 2 C s - 17 -1.388192 2 C py 32 -1.292186 6 C py - 8 0.912183 1 C py 46 -0.793427 10 C px - 18 0.656768 2 C pz 52 0.633876 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.507591D-01 - MO Center= -4.8D-01, 2.3D-01, -9.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.618300 1 C py 46 -0.575312 10 C px - 4 -0.487187 1 C py 42 0.446226 10 C px - 23 0.369580 5 H s 51 0.351165 12 H s - 47 -0.342706 10 C py 27 -0.330413 6 C px - 15 -0.274785 2 C s 43 0.270806 10 C py - - - center of mass - -------------- - x = 0.00416887 y = 0.02384615 z = 0.05231994 - - moments of inertia (a.u.) - ------------------ - 207.560509781693 -13.759664155127 -12.434690017003 - -13.759664155127 225.693208723973 55.129846446376 - -12.434690017003 55.129846446376 369.975862562492 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.170491 0.451869 0.451869 -1.074228 - 1 0 1 0 0.061205 -0.635945 -0.635945 1.333095 - 1 0 0 1 -0.104319 -0.568491 -0.568491 1.032663 - - 2 2 0 0 -19.032753 -72.378712 -72.378712 125.724670 - 2 1 1 0 0.212427 -4.719226 -4.719226 9.650880 - 2 1 0 1 0.001219 -3.616214 -3.616214 7.233647 - 2 0 2 0 -19.165184 -67.284565 -67.284565 115.403946 - 2 0 1 1 -0.453264 17.089623 17.089623 -34.632509 - 2 0 0 2 -20.740141 -22.351093 -22.351093 23.962045 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.394206 -1.354427 0.282635 -0.001013 0.000710 -0.001107 - 2 C 0.162309 -0.052172 0.199212 -0.000291 0.001177 0.002466 - 3 H -3.184773 -1.531843 -1.638467 -0.002279 -0.000771 -0.001996 - 4 H -3.757609 -0.247734 1.391604 -0.001319 0.001112 -0.000701 - 5 H -2.231234 -3.248051 1.090983 0.001215 0.000656 -0.000847 - 6 C 2.354732 -1.193914 0.676590 0.000506 0.001087 -0.002134 - 7 H 2.443746 -3.144661 1.296436 -0.001789 0.000784 -0.000290 - 8 H 4.122147 -0.175548 0.411477 0.000168 0.003184 -0.002845 - 9 H -0.458257 2.375294 -2.828086 0.002384 -0.009935 0.001244 - 10 C 0.098288 2.599396 -0.840542 0.000856 -0.000493 0.002850 - 11 H -1.281618 3.783474 0.159047 0.000841 0.000741 0.002982 - 12 H 1.946636 3.528866 -0.757704 0.000720 0.001747 0.000378 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 9 energy= -156.370957 - string: sum0,sum0_old= 2.9440336534437023E-002 3.1108281642206973E-002 1 T 0.10000000000000001 6 -@zts 8 0.016006 0.268142 -156.3732432 -156.2264651 -156.3732427 -156.2264651 -156.3312170 - string: Path Energy # 8 - string: 1 -156.37324321769617 - string: 2 -156.37097570286963 - string: 3 -156.36202025308847 - string: 4 -156.32334871417629 - string: 5 -156.22799111922140 - string: 6 -156.22646505251475 - string: 7 -156.32201457915005 - string: 8 -156.36191220517838 - string: 9 -156.37095653606355 - string: 10 -156.37324274697954 - string: iteration # 9 - string: = 1.8236679509072252E-002 - string: = 0.51841200049062885 - string: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 617.7 - Time prior to 1st pass: 617.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215007 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.915D+05 #integrals = 8.761D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146615 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3712116158 -2.76D+02 2.03D-04 7.56D-05 618.3 - d= 0,ls=0.0,diis 2 -156.3712254097 -1.38D-05 4.32D-05 1.05D-06 618.6 - d= 0,ls=0.0,diis 3 -156.3712254984 -8.86D-08 1.91D-05 8.72D-07 618.9 - d= 0,ls=0.0,diis 4 -156.3712256160 -1.18D-07 3.91D-06 2.23D-08 619.2 - d= 0,ls=0.0,diis 5 -156.3712256169 -9.69D-10 1.72D-06 1.69D-08 619.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3712256192 -2.28D-09 1.98D-07 4.55D-11 619.8 - d= 0,ls=0.0,diis 7 -156.3712256192 -7.16D-12 5.95D-08 5.42D-12 620.1 - - - Total DFT energy = -156.371225619213 - One electron energy = -445.299258822018 - Coulomb energy = 193.920061074595 - Exchange-Corr. energy = -24.596344893508 - Nuclear repulsion energy = 119.604317021718 - - Numeric. integr. density = 31.999985084997 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010059D+01 - MO Center= 5.9D-02, 1.5D+00, 2.0D-02, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985106 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.052160D-01 - MO Center= 2.4D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332807 2 C s 30 0.244101 6 C s - 6 0.233558 1 C s 45 0.196242 10 C s - 11 0.171301 2 C s 10 -0.162240 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.904723D-01 - MO Center= -2.8D-01, -5.9D-01, 3.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.505779 1 C s 30 -0.409822 6 C s - 1 -0.165720 1 C s 2 0.156780 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.787620D-01 - MO Center= 2.2D-01, 3.7D-01, -3.5D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.414585 10 C s 30 -0.356466 6 C s - 6 -0.215317 1 C s 13 0.197070 2 C py - 41 0.171719 10 C s 40 -0.163178 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.187988D-01 - MO Center= 2.3D-02, 4.5D-01, 1.8D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.469059 2 C s 45 -0.282820 10 C s - 43 -0.208986 10 C py 30 -0.192136 6 C s - 6 -0.186694 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.525069D-01 - MO Center= 1.2D-02, 4.8D-01, 3.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.272996 10 C px 12 0.205432 2 C px - 28 0.180892 6 C py 46 0.176367 10 C px - 49 -0.159036 11 H s 4 -0.158174 1 C py - 16 0.150305 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.437342D-01 - MO Center= -2.7D-02, 1.3D-01, 4.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.227988 2 C py 43 -0.212979 10 C py - 27 0.206681 6 C px 3 -0.184600 1 C px - 21 0.154576 4 H s 17 0.153540 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.323335D-01 - MO Center= 6.3D-02, -7.6D-01, -5.1D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.261457 6 C pz 5 0.234702 1 C pz - 33 0.191552 6 C pz 9 0.172010 1 C pz - 14 0.158088 2 C pz 38 -0.158239 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.849149D-01 - MO Center= -1.9D-01, -9.5D-01, -7.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.293610 1 C pz 29 -0.261138 6 C pz - 9 0.235039 1 C pz 33 -0.209802 6 C pz - 19 -0.184040 3 H s 20 -0.169808 3 H s - 38 0.162241 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.703332D-01 - MO Center= -5.1D-01, -1.5D-02, 1.2D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.270215 1 C py 8 0.213758 1 C py - 42 0.195369 10 C px 21 0.192964 4 H s - 22 0.181008 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.633876D-01 - MO Center= 5.6D-01, -2.2D-01, 1.1D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -0.278180 6 C py 13 0.257362 2 C py - 43 -0.232894 10 C py 32 -0.224885 6 C py - 36 -0.166841 8 H s 17 0.162239 2 C py - 37 -0.162024 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.337939D-01 - MO Center= 6.8D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.294607 2 C px 3 -0.239805 1 C px - 27 -0.231347 6 C px 16 0.203455 2 C px - 7 -0.193235 1 C px 31 -0.182512 6 C px - 42 -0.180055 10 C px 50 0.158006 11 H s - 46 -0.153334 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.410390D-01 - MO Center= 2.4D-02, 6.4D-01, 3.0D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.376100 10 C pz 44 0.348156 10 C pz - 18 0.313114 2 C pz 14 0.309105 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.575105D-02 - MO Center= -1.3D-04, 5.6D-01, 2.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.636064 10 C pz 18 0.616606 2 C pz - 14 0.373737 2 C pz 44 -0.339584 10 C pz - 20 0.333145 3 H s 39 0.306201 9 H s - 24 -0.208191 5 H s 35 -0.194797 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.186134D-01 - MO Center= 1.2D-02, -3.5D-01, 3.7D-03, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.251198 1 C s 30 1.200758 6 C s - 37 -0.672297 8 H s 24 -0.667334 5 H s - 22 -0.660638 4 H s 45 0.652885 10 C s - 35 -0.632900 7 H s 20 -0.614583 3 H s - 39 -0.610223 9 H s 52 -0.554389 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.574188D-01 - MO Center= 2.4D-01, -3.3D-01, 3.5D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.861657 8 H s 8 -0.723531 1 C py - 32 -0.723332 6 C py 22 0.704778 4 H s - 35 -0.693539 7 H s 24 -0.674516 5 H s - 39 -0.628253 9 H s 52 0.602921 12 H s - 20 -0.539967 3 H s 45 -0.453844 10 C s - - Vector 20 Occ=0.000000D+00 E= 1.677625D-01 - MO Center= -2.6D-01, 7.1D-01, 7.7D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.055484 11 H s 52 -0.874051 12 H s - 46 0.830272 10 C px 22 0.684849 4 H s - 7 0.640415 1 C px 31 0.484572 6 C px - 6 0.453208 1 C s 30 -0.435380 6 C s - 24 -0.422860 5 H s 37 -0.416038 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.837774D-01 - MO Center= -1.9D-01, -8.2D-01, -7.3D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.742698 1 C s 30 -1.576425 6 C s - 22 -0.859262 4 H s 20 -0.837894 3 H s - 39 0.821852 9 H s 35 0.735523 7 H s - 24 -0.711250 5 H s 37 0.681059 8 H s - 7 -0.308840 1 C px 16 0.298429 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.889832D-01 - MO Center= 1.2D-01, 1.6D-01, -2.1D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.251988 10 C s 39 0.839278 9 H s - 52 -0.795143 12 H s 50 -0.762284 11 H s - 30 -0.757852 6 C s 33 0.688098 6 C pz - 20 0.597823 3 H s 24 -0.596246 5 H s - 9 0.582790 1 C pz 37 0.565950 8 H s - - Vector 23 Occ=0.000000D+00 E= 2.004643D-01 - MO Center= -2.9D-01, -4.0D-02, 1.3D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.274348 10 C s 9 -0.881680 1 C pz - 20 -0.829461 3 H s 24 0.833410 5 H s - 50 -0.789983 11 H s 52 -0.654455 12 H s - 30 -0.641005 6 C s 35 0.599206 7 H s - 33 -0.573629 6 C pz 37 0.519756 8 H s - - Vector 24 Occ=0.000000D+00 E= 2.059377D-01 - MO Center= 1.8D-01, -1.1D+00, -8.6D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.089096 7 H s 39 -1.049907 9 H s - 33 -1.019853 6 C pz 20 0.933482 3 H s - 9 0.835251 1 C pz 24 -0.821773 5 H s - 30 -0.294766 6 C s 37 0.272738 8 H s - 29 -0.261595 6 C pz 45 0.240717 10 C s - - Vector 25 Occ=0.000000D+00 E= 2.353152D-01 - MO Center= 7.4D-02, 1.8D-01, 1.0D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -1.047217 8 H s 22 1.022163 4 H s - 32 0.919837 6 C py 8 -0.808203 1 C py - 50 -0.775489 11 H s 52 0.716937 12 H s - 46 -0.635402 10 C px 24 -0.611432 5 H s - 35 0.569008 7 H s 30 0.512351 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.532479D-01 - MO Center= -8.6D-02, -3.5D-01, 4.7D-04, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.851496 2 C s 6 -1.131523 1 C s - 30 -1.048886 6 C s 31 1.053567 6 C px - 7 -0.977236 1 C px 45 -0.727152 10 C s - 17 -0.702871 2 C py 8 -0.562965 1 C py - 47 0.374671 10 C py 37 -0.290299 8 H s - - Vector 27 Occ=0.000000D+00 E= 3.454930D-01 - MO Center= 8.4D-02, 2.2D-01, 7.9D-03, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.336943 2 C px 46 -1.476519 10 C px - 30 -1.160858 6 C s 52 1.145161 12 H s - 6 1.094561 1 C s 50 -1.080863 11 H s - 32 -0.984157 6 C py 31 0.954227 6 C px - 8 0.938146 1 C py 7 0.932010 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.312495D-01 - MO Center= 4.9D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.093455 2 C py 45 -2.905784 10 C s - 47 2.847379 10 C py 15 2.304809 2 C s - 7 0.873593 1 C px 31 -0.870988 6 C px - 37 0.633299 8 H s 22 0.603977 4 H s - 6 0.492267 1 C s 30 0.415688 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.510648D-01 - MO Center= -5.6D-02, -5.1D-01, 2.5D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.585865 6 C px 8 0.507860 1 C py - 27 -0.465884 6 C px 7 -0.456819 1 C px - 3 0.403344 1 C px 21 -0.370633 4 H s - 43 0.358892 10 C py 36 -0.351720 8 H s - 4 -0.325423 1 C py 32 0.315261 6 C py - - - center of mass - -------------- - x = -0.00959250 y = 0.04802835 z = 0.04964414 - - moments of inertia (a.u.) - ------------------ - 200.420046931804 -3.937292447731 18.446455826496 - -3.937292447731 213.893929480786 -0.432961296182 - 18.446455826496 -0.432961296182 387.773847957250 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.022787 0.169510 0.169510 -0.361807 - 1 0 1 0 -0.200001 -0.139912 -0.139912 0.079822 - 1 0 0 1 -0.067027 -0.664379 -0.664379 1.261730 - - 2 2 0 0 -18.868197 -75.225249 -75.225249 131.582302 - 2 1 1 0 0.065617 -1.196765 -1.196765 2.459148 - 2 1 0 1 -0.156440 5.787818 5.787818 -11.732076 - 2 0 2 0 -19.215752 -69.899017 -69.899017 120.582281 - 2 0 1 1 -0.140687 -0.107628 -0.107628 0.074569 - 2 0 0 2 -20.850383 -16.676811 -16.676811 12.503239 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.452288 -1.242206 0.265691 0.000587 -0.001150 -0.000634 - 2 C -0.011420 0.253816 0.151729 0.000126 0.000199 0.003034 - 3 H -2.752082 -2.268027 -1.521817 -0.001020 -0.001554 -0.001145 - 4 H -4.067895 0.003582 0.577573 0.001810 0.000351 -0.000872 - 5 H -2.381151 -2.671377 1.768849 0.000428 -0.001585 -0.000742 - 6 C 2.323667 -1.338167 -0.201349 -0.000852 0.001947 0.001924 - 7 H 2.460183 -2.836949 1.223785 0.000616 0.000944 0.001394 - 8 H 4.058533 -0.214153 -0.147597 0.000806 -0.000385 0.000598 - 9 H 2.131756 -2.193851 -2.079778 -0.006170 0.006123 -0.000098 - 10 C 0.110957 2.765348 0.037845 0.001056 -0.000479 -0.001105 - 11 H -1.565118 3.938125 0.136138 0.000057 -0.001877 -0.000338 - 12 H 1.928474 3.689725 -0.218921 0.002555 -0.002533 -0.002017 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 2 energy= -156.371226 - string: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - Time after variat. SCF: 620.8 - Time prior to 1st pass: 620.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215351 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.774D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1148429 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3632390302 -2.76D+02 4.14D-04 2.97D-04 621.4 - d= 0,ls=0.0,diis 2 -156.3632926313 -5.36D-05 9.93D-05 6.07D-06 621.7 - d= 0,ls=0.0,diis 3 -156.3632927282 -9.69D-08 4.38D-05 7.37D-06 622.0 - d= 0,ls=0.0,diis 4 -156.3632936717 -9.43D-07 1.09D-05 3.06D-07 622.3 - d= 0,ls=0.0,diis 5 -156.3632937026 -3.09D-08 4.00D-06 7.11D-08 622.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3632937121 -9.43D-09 6.93D-07 6.87D-10 622.9 - d= 0,ls=0.0,diis 7 -156.3632937122 -1.01D-10 3.10D-07 8.80D-11 623.2 - - - Total DFT energy = -156.363293712174 - One electron energy = -446.123603340363 - Coulomb energy = 194.337387142074 - Exchange-Corr. energy = -24.601769898222 - Nuclear repulsion energy = 120.024692384337 - - Numeric. integr. density = 31.999982469805 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009892D+01 - MO Center= 5.9D-02, 1.5D+00, 1.9D-02, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985154 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.088211D-01 - MO Center= 5.5D-02, 4.8D-02, 4.1D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.338296 2 C s 30 0.251129 6 C s - 6 0.222915 1 C s 45 0.187889 10 C s - 11 0.169131 2 C s 10 -0.162256 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.914215D-01 - MO Center= -4.8D-01, -5.5D-01, 7.4D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.534762 1 C s 30 -0.357266 6 C s - 1 -0.175286 1 C s 2 0.165941 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.774140D-01 - MO Center= 3.5D-01, 3.7D-01, 7.9D-04, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.411857 10 C s 30 0.399607 6 C s - 13 -0.194550 2 C py 41 -0.169107 10 C s - 40 0.161434 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.169948D-01 - MO Center= 4.1D-02, 4.1D-01, 3.7D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476663 2 C s 45 -0.284172 10 C s - 43 -0.203249 10 C py 30 -0.201238 6 C s - 6 -0.187098 1 C s 27 -0.151256 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.529711D-01 - MO Center= 2.6D-02, 4.0D-01, 6.5D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.261362 10 C px 12 0.194251 2 C px - 28 0.181265 6 C py 46 0.168956 10 C px - 49 -0.161550 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.440931D-01 - MO Center= -4.5D-03, 1.2D-01, 8.0D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.217078 2 C py 27 0.208628 6 C px - 43 -0.205563 10 C py 3 -0.177033 1 C px - 21 0.153289 4 H s 36 0.150415 8 H s - - Vector 11 Occ=2.000000D+00 E=-4.359286D-01 - MO Center= 1.2D-01, -6.1D-01, -7.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.263887 6 C pz 5 0.203359 1 C pz - 33 0.189314 6 C pz 38 -0.178614 9 H s - 39 -0.159431 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.868949D-01 - MO Center= -4.4D-01, -8.4D-01, -1.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.307859 1 C pz 9 0.246091 1 C pz - 29 -0.224888 6 C pz 19 -0.207702 3 H s - 20 -0.195273 3 H s 33 -0.181509 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.720748D-01 - MO Center= -5.5D-01, -5.0D-03, 1.9D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.282654 1 C py 8 0.222844 1 C py - 42 0.198370 10 C px 21 0.175136 4 H s - 23 -0.167655 5 H s 24 -0.164867 5 H s - 22 0.161435 4 H s 51 0.154712 12 H s - 52 0.153269 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.605537D-01 - MO Center= 6.7D-01, -3.0D-01, 6.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.271381 6 C py 13 -0.233576 2 C py - 32 0.218917 6 C py 43 0.206705 10 C py - 36 0.188170 8 H s 37 0.188201 8 H s - 35 -0.158372 7 H s 3 0.151630 1 C px - - Vector 15 Occ=2.000000D+00 E=-3.310759D-01 - MO Center= 3.5D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.292650 2 C px 3 -0.226558 1 C px - 27 -0.221574 6 C px 16 0.204856 2 C px - 7 -0.186161 1 C px 31 -0.174072 6 C px - 42 -0.170493 10 C px 50 0.164368 11 H s - 28 0.151402 6 C py - - Vector 16 Occ=2.000000D+00 E=-2.384258D-01 - MO Center= 2.8D-02, 6.6D-01, 4.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.371868 10 C pz 44 0.345371 10 C pz - 18 0.317697 2 C pz 14 0.308197 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.346239D-02 - MO Center= -3.0D-02, 5.6D-01, 4.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.622813 10 C pz 18 0.616305 2 C pz - 20 0.398318 3 H s 14 0.371364 2 C pz - 39 0.344274 9 H s 44 -0.329894 10 C pz - 6 -0.156042 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.170858D-01 - MO Center= 4.2D-02, -4.1D-01, 1.2D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.243947 1 C s 30 1.174755 6 C s - 24 -0.719264 5 H s 35 -0.653759 7 H s - 37 -0.626359 8 H s 39 -0.624168 9 H s - 22 -0.618063 4 H s 45 0.612202 10 C s - 20 -0.583578 3 H s 52 -0.564693 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.578171D-01 - MO Center= 4.2D-01, -2.2D-01, 8.0D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.910259 8 H s 35 -0.706761 7 H s - 32 -0.700387 6 C py 52 0.693786 12 H s - 8 -0.689893 1 C py 22 0.691339 4 H s - 24 -0.644513 5 H s 39 -0.603901 9 H s - 45 -0.512587 10 C s 31 -0.478239 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.694406D-01 - MO Center= -4.0D-01, 7.1D-01, 1.2D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.129278 11 H s 46 0.811171 10 C px - 22 0.774446 4 H s 52 -0.775033 12 H s - 7 0.693253 1 C px 31 0.425835 6 C px - 35 0.419599 7 H s 24 -0.414522 5 H s - 37 -0.375965 8 H s 16 0.356893 2 C px - - Vector 21 Occ=0.000000D+00 E= 1.813351D-01 - MO Center= -2.0D-01, 1.0D-02, -2.0D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.058862 10 C s 20 0.869101 3 H s - 6 -0.818469 1 C s 52 -0.810959 12 H s - 22 0.706732 4 H s 35 -0.702752 7 H s - 39 0.644350 9 H s 33 0.621951 6 C pz - 9 0.603963 1 C pz 50 -0.585161 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.836594D-01 - MO Center= -7.7D-04, -8.9D-01, -1.6D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.661692 1 C s 30 -1.633560 6 C s - 39 1.087829 9 H s 24 -0.934824 5 H s - 37 0.704693 8 H s 20 -0.697581 3 H s - 22 -0.609664 4 H s 35 0.482253 7 H s - 33 0.397434 6 C pz 16 0.312633 2 C px - - Vector 23 Occ=0.000000D+00 E= 2.030112D-01 - MO Center= -2.1D-01, 1.4D-01, 9.5D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.370555 10 C s 50 -0.869899 11 H s - 9 -0.836765 1 C pz 20 -0.815288 3 H s - 30 -0.809311 6 C s 24 0.718479 5 H s - 52 -0.695258 12 H s 37 0.630237 8 H s - 35 0.553746 7 H s 33 -0.515082 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.083182D-01 - MO Center= 1.4D-01, -1.0D+00, -1.4D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.044953 7 H s 39 -0.998207 9 H s - 20 0.989458 3 H s 33 -0.970146 6 C pz - 9 0.845800 1 C pz 24 -0.670423 5 H s - 30 -0.554570 6 C s 37 0.496560 8 H s - 22 -0.407845 4 H s 15 0.322042 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.337196D-01 - MO Center= 1.5D-02, 1.1D-01, 2.2D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.979688 4 H s 37 -0.961186 8 H s - 32 0.939375 6 C py 50 -0.850638 11 H s - 8 -0.776833 1 C py 24 -0.751359 5 H s - 35 0.724939 7 H s 52 0.651195 12 H s - 46 -0.647397 10 C px 15 -0.593307 2 C s - - Vector 26 Occ=0.000000D+00 E= 2.581411D-01 - MO Center= -1.3D-01, -3.3D-01, 1.2D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.838004 2 C s 6 -1.149602 1 C s - 31 1.095972 6 C px 30 -1.031183 6 C s - 7 -0.942412 1 C px 45 -0.740012 10 C s - 17 -0.687053 2 C py 8 -0.666592 1 C py - 37 -0.429437 8 H s 47 0.394584 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.443835D-01 - MO Center= 1.6D-01, 2.3D-01, 1.3D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.299110 2 C px 46 -1.460601 10 C px - 30 -1.188345 6 C s 52 1.182241 12 H s - 6 1.045737 1 C s 50 -1.047996 11 H s - 31 1.000503 6 C px 32 -0.943855 6 C py - 8 0.932642 1 C py 7 0.866493 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.202172D-01 - MO Center= 5.0D-02, 1.2D+00, 3.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.082525 2 C py 45 -2.946234 10 C s - 47 2.771860 10 C py 15 2.285619 2 C s - 7 0.881700 1 C px 31 -0.825181 6 C px - 37 0.595161 8 H s 6 0.549906 1 C s - 22 0.538775 4 H s 32 -0.384462 6 C py - - Vector 29 Occ=0.000000D+00 E= 6.529690D-01 - MO Center= -9.2D-02, -4.7D-01, 5.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.606015 6 C px 8 0.579133 1 C py - 27 -0.459281 6 C px 7 -0.379230 1 C px - 43 0.377348 10 C py 3 0.368447 1 C px - 21 -0.369677 4 H s 4 -0.347755 1 C py - 36 -0.340211 8 H s 23 0.282795 5 H s - - - center of mass - -------------- - x = -0.01925886 y = 0.06022614 z = 0.10153861 - - moments of inertia (a.u.) - ------------------ - 198.789080868924 -8.351833200538 16.963617772181 - -8.351833200538 211.689640684073 2.464167999985 - 16.963617772181 2.464167999985 383.513801580875 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.035516 0.326208 0.326208 -0.687933 - 1 0 1 0 -0.200199 -0.357839 -0.357839 0.515479 - 1 0 0 1 -0.119373 -1.387178 -1.387178 2.654983 - - 2 2 0 0 -18.884826 -74.397962 -74.397962 129.911098 - 2 1 1 0 0.151952 -2.616582 -2.616582 5.385116 - 2 1 0 1 -0.084406 5.353601 5.353601 -10.791609 - 2 0 2 0 -19.401277 -69.275087 -69.275087 119.148898 - 2 0 1 1 -0.339686 0.782335 0.782335 -1.904356 - 2 0 0 2 -20.831423 -16.800298 -16.800298 12.769173 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.446736 -1.277857 0.299297 0.001244 -0.002382 -0.002148 - 2 C -0.032383 0.269940 0.303305 0.000739 -0.000732 0.003604 - 3 H -2.778720 -2.124194 -1.583785 -0.002778 -0.003592 -0.002957 - 4 H -4.057451 -0.079053 0.757930 0.004310 0.001020 -0.001433 - 5 H -2.332086 -2.864416 1.633228 0.000941 -0.003075 -0.001591 - 6 C 2.303328 -1.278238 -0.131480 -0.000211 0.001309 0.003348 - 7 H 2.388891 -2.967020 1.067449 0.001161 0.001474 0.006174 - 8 H 4.057473 -0.209357 0.097831 0.001414 -0.001449 0.000538 - 9 H 2.014342 -1.696107 -2.138942 -0.015151 0.017381 0.001994 - 10 C 0.110885 2.766064 0.035638 0.002597 -0.001849 -0.004577 - 11 H -1.548481 3.958076 0.077439 0.000659 -0.003820 0.000853 - 12 H 1.957532 3.618098 -0.296718 0.005076 -0.004285 -0.003805 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 3 energy= -156.363294 - string: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 623.9 - Time prior to 1st pass: 623.9 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215214 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1147669 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3271818161 -2.77D+02 6.93D-04 7.27D-04 624.7 - d= 0,ls=0.0,diis 2 -156.3273163464 -1.35D-04 2.84D-04 1.02D-04 625.0 - d= 0,ls=0.0,diis 3 -156.3273194180 -3.07D-06 1.36D-04 8.35D-05 625.3 - d= 0,ls=0.0,diis 4 -156.3273297725 -1.04D-05 3.13D-05 3.86D-06 625.6 - d= 0,ls=0.0,diis 5 -156.3273302510 -4.78D-07 8.34D-06 2.13D-07 625.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3273302808 -2.98D-08 1.61D-06 3.78D-09 626.2 - d= 0,ls=0.0,diis 7 -156.3273302813 -5.70D-10 6.18D-07 3.01D-10 626.5 - - - Total DFT energy = -156.327330281338 - One electron energy = -447.011393924580 - Coulomb energy = 194.762121673900 - Exchange-Corr. energy = -24.593020816424 - Nuclear repulsion energy = 120.514962785766 - - Numeric. integr. density = 32.000023740309 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009449D+01 - MO Center= 5.2D-02, 1.5D+00, -2.0D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985382 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.200726D-01 - MO Center= 1.1D-01, 4.6D-02, 1.9D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.363600 2 C s 30 0.257387 6 C s - 6 0.195352 1 C s 45 0.164876 10 C s - 10 -0.163256 2 C s 11 0.163255 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.953158D-01 - MO Center= -6.4D-01, -5.1D-01, 9.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.557518 1 C s 30 -0.306184 6 C s - 1 -0.182318 1 C s 2 0.172377 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.743438D-01 - MO Center= 3.6D-01, 4.6D-01, 1.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.421978 10 C s 30 0.400786 6 C s - 13 -0.197349 2 C py 41 -0.170602 10 C s - 40 0.163909 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.167117D-01 - MO Center= 1.9D-01, 2.8D-01, 6.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.478754 2 C s 45 -0.282290 10 C s - 30 -0.241256 6 C s 43 -0.187122 10 C py - 6 -0.183865 1 C s 27 -0.163350 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.648403D-01 - MO Center= 2.6D-01, -2.1D-01, 4.3D-03, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.183026 6 C pz 42 -0.174777 10 C px - 34 0.155537 7 H s 28 -0.152446 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.449513D-01 - MO Center= -2.1D-02, 2.6D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.225648 10 C py 13 0.219207 2 C py - 3 -0.186342 1 C px 27 0.183985 6 C px - 45 -0.160489 10 C s 17 0.157934 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.340265D-01 - MO Center= -1.8D-01, 3.6D-02, 1.6D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.211383 10 C px 29 0.174309 6 C pz - 5 0.162128 1 C pz 4 -0.152999 1 C py - 23 0.151290 5 H s - - Vector 12 Occ=2.000000D+00 E=-3.934393D-01 - MO Center= -7.4D-01, -5.9D-01, -1.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.304804 1 C pz 9 0.243300 1 C pz - 19 -0.215253 3 H s 20 -0.203201 3 H s - 29 -0.161546 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.737418D-01 - MO Center= -3.9D-01, 7.3D-02, 1.9D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.269027 1 C py 42 0.222054 10 C px - 8 0.211727 1 C py 23 -0.186871 5 H s - 24 -0.183601 5 H s 51 0.170334 12 H s - 52 0.166651 12 H s 46 0.161166 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.550730D-01 - MO Center= 5.2D-01, -3.8D-01, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.223212 6 C py 3 0.215471 1 C px - 37 0.206217 8 H s 13 -0.195715 2 C py - 36 0.194274 8 H s 32 0.179759 6 C py - 27 0.165809 6 C px 7 0.163755 1 C px - 43 0.159655 10 C py 35 -0.157980 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.229842D-01 - MO Center= 1.9D-01, 6.0D-02, 3.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.271427 2 C px 16 0.205283 2 C px - 27 -0.190141 6 C px 28 0.187012 6 C py - 3 -0.173741 1 C px 50 0.155514 11 H s - 29 0.154284 6 C pz - - Vector 16 Occ=2.000000D+00 E=-2.270272D-01 - MO Center= 1.0D-01, 6.7D-01, -1.6D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.374616 10 C pz 44 0.343096 10 C pz - 18 0.317804 2 C pz 14 0.287512 2 C pz - 29 -0.161287 6 C pz 33 -0.160508 6 C pz - - Vector 17 Occ=0.000000D+00 E= 3.070300D-02 - MO Center= -8.1D-02, 5.5D-01, 2.2D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.652881 2 C pz 48 -0.599331 10 C pz - 20 0.446891 3 H s 14 0.375009 2 C pz - 39 0.361594 9 H s 44 -0.310983 10 C pz - 6 -0.210879 1 C s 9 0.161831 1 C pz - 37 -0.158270 8 H s - - Vector 18 Occ=0.000000D+00 E= 1.081214D-01 - MO Center= 2.9D-01, -6.1D-01, -9.3D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.192646 6 C s 6 1.035822 1 C s - 39 -0.832285 9 H s 35 -0.723395 7 H s - 24 -0.704769 5 H s 20 -0.502521 3 H s - 45 0.481344 10 C s 52 -0.467624 12 H s - 37 -0.436677 8 H s 22 -0.423062 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.500064D-01 - MO Center= 3.3D-01, 7.3D-02, 6.0D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.939736 4 H s 37 0.902004 8 H s - 6 -0.725365 1 C s 52 0.676608 12 H s - 39 -0.672438 9 H s 32 -0.566583 6 C py - 45 -0.565191 10 C s 35 -0.549882 7 H s - 31 -0.485508 6 C px 8 -0.450709 1 C py - - Vector 20 Occ=0.000000D+00 E= 1.672953D-01 - MO Center= 3.5D-02, 4.5D-01, 6.7D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.067991 11 H s 35 0.716240 7 H s - 46 0.718485 10 C px 52 -0.634160 12 H s - 22 0.618990 4 H s 7 0.587246 1 C px - 33 -0.572904 6 C pz 37 -0.569584 8 H s - 39 -0.564675 9 H s 31 0.381379 6 C px - - Vector 21 Occ=0.000000D+00 E= 1.720853D-01 - MO Center= -2.1D-01, -2.7D-01, -5.4D-02, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.972951 5 H s 39 -0.865126 9 H s - 52 0.828839 12 H s 30 0.698640 6 C s - 22 -0.692842 4 H s 45 -0.640379 10 C s - 33 -0.568294 6 C pz 9 -0.545945 1 C pz - 20 -0.536114 3 H s 7 -0.515290 1 C px - - Vector 22 Occ=0.000000D+00 E= 1.793922D-01 - MO Center= -5.8D-01, -6.8D-01, -3.8D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.860790 1 C s 20 -1.063623 3 H s - 24 -1.018608 5 H s 30 -1.002666 6 C s - 45 -0.595830 10 C s 35 0.533663 7 H s - 37 0.506416 8 H s 50 0.464406 11 H s - 39 0.448545 9 H s 22 -0.435826 4 H s - - Vector 23 Occ=0.000000D+00 E= 2.014355D-01 - MO Center= 8.2D-01, 3.2D-01, 1.6D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.365878 6 C s 45 -1.348549 10 C s - 37 -1.056227 8 H s 50 0.919458 11 H s - 35 -0.843823 7 H s 52 0.763149 12 H s - 33 0.676406 6 C pz 17 0.409933 2 C py - 39 0.383661 9 H s 15 -0.367916 2 C s - - Vector 24 Occ=0.000000D+00 E= 2.098443D-01 - MO Center= -8.7D-01, -6.0D-01, -1.9D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.281885 3 H s 9 1.122480 1 C pz - 22 -0.915292 4 H s 39 -0.673110 9 H s - 45 -0.604808 10 C s 24 -0.592761 5 H s - 35 0.549151 7 H s 15 0.544765 2 C s - 33 -0.519579 6 C pz 30 -0.424453 6 C s - - Vector 25 Occ=0.000000D+00 E= 2.345887D-01 - MO Center= -9.9D-02, 5.1D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.980483 11 H s 32 0.945606 6 C py - 35 0.900285 7 H s 24 -0.866001 5 H s - 22 0.858411 4 H s 8 -0.748182 1 C py - 37 -0.719992 8 H s 46 -0.677586 10 C px - 30 0.602524 6 C s 52 0.587438 12 H s - - Vector 26 Occ=0.000000D+00 E= 2.573032D-01 - MO Center= -2.1D-01, -3.5D-01, 7.1D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.768822 2 C s 6 -1.185984 1 C s - 31 1.101093 6 C px 30 -0.944716 6 C s - 7 -0.923320 1 C px 8 -0.732371 1 C py - 17 -0.692174 2 C py 45 -0.672603 10 C s - 37 -0.497420 8 H s 47 0.401136 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.372105D-01 - MO Center= 2.0D-01, 3.0D-01, -1.1D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.206052 2 C px 46 -1.448983 10 C px - 30 -1.235950 6 C s 52 1.209142 12 H s - 31 1.042164 6 C px 50 -1.034860 11 H s - 6 1.003723 1 C s 8 0.907003 1 C py - 32 -0.868514 6 C py 7 0.789030 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.059145D-01 - MO Center= 4.8D-02, 1.2D+00, 6.8D-03, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.993221 2 C py 45 -2.950248 10 C s - 47 2.661720 10 C py 15 2.306688 2 C s - 7 0.852824 1 C px 31 -0.726178 6 C px - 6 0.571727 1 C s 37 0.543418 8 H s - 48 -0.495083 10 C pz 22 0.437769 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.503703D-01 - MO Center= -5.3D-02, -5.9D-01, 4.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.706395 6 C px 8 0.600451 1 C py - 27 -0.448704 6 C px 7 -0.420562 1 C px - 3 0.417968 1 C px 21 -0.349535 4 H s - 36 -0.336933 8 H s 43 0.337685 10 C py - 15 0.333109 2 C s 4 -0.313226 1 C py - - - center of mass - -------------- - x = -0.02845965 y = 0.08746240 z = 0.11803723 - - moments of inertia (a.u.) - ------------------ - 196.522939188284 -11.834041470672 13.784991764558 - -11.834041470672 209.834330731457 7.590759353372 - 13.784991764558 7.590759353372 379.574796605372 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.079699 0.514837 0.514837 -1.109374 - 1 0 1 0 -0.200492 -0.910152 -0.910152 1.619811 - 1 0 0 1 -0.090995 -1.645083 -1.645083 3.199171 - - 2 2 0 0 -19.006644 -73.652773 -73.652773 128.298903 - 2 1 1 0 0.349806 -3.862855 -3.862855 8.075515 - 2 1 0 1 0.172795 4.336902 4.336902 -8.501008 - 2 0 2 0 -19.731021 -68.554244 -68.554244 117.377467 - 2 0 1 1 -0.631762 2.299930 2.299930 -5.231622 - 2 0 0 2 -20.900669 -16.776408 -16.776408 12.652146 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.438333 -1.296875 0.297439 0.002418 -0.004460 -0.005225 - 2 C -0.049051 0.295798 0.379512 0.005395 -0.007514 -0.012200 - 3 H -2.877224 -1.973425 -1.635820 -0.004987 -0.004901 -0.004137 - 4 H -4.001931 -0.131874 0.942901 0.008174 0.001922 -0.001512 - 5 H -2.265872 -2.996948 1.478054 0.000930 -0.004226 -0.001845 - 6 C 2.308305 -1.223710 -0.069532 0.005078 -0.007725 0.000186 - 7 H 2.354484 -3.023055 1.013591 0.003742 -0.003468 0.023988 - 8 H 4.066296 -0.195187 0.301007 0.003881 -0.001943 0.002157 - 9 H 1.680814 -0.921673 -2.056586 -0.039963 0.047874 0.012266 - 10 C 0.098873 2.774234 -0.037414 0.004618 -0.003224 -0.015903 - 11 H -1.548144 3.957802 0.077476 0.003833 -0.007552 0.005713 - 12 H 1.963436 3.607491 -0.341483 0.006880 -0.004785 -0.003490 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.11 | - ---------------------------------------- - | WALL | 0.00 | 0.13 | - ---------------------------------------- -string: finished bead 4 energy= -156.327330 - string: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 627.5 - Time prior to 1st pass: 627.5 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215102 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1147122 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2301430918 -2.76D+02 8.38D-04 6.34D-04 628.3 - d= 0,ls=0.0,diis 2 -156.2303048661 -1.62D-04 3.14D-04 4.02D-05 628.8 - d= 0,ls=0.0,diis 3 -156.2302956150 9.25D-06 2.05D-04 1.13D-04 629.1 - d= 0,ls=0.0,diis 4 -156.2303115064 -1.59D-05 4.30D-05 5.39D-06 629.4 - d= 0,ls=0.0,diis 5 -156.2303122671 -7.61D-07 1.47D-05 3.28D-07 629.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2303123138 -4.67D-08 3.35D-06 1.98D-08 630.0 - d= 0,ls=0.0,diis 7 -156.2303123170 -3.16D-09 1.11D-06 7.99D-10 630.3 - - - Total DFT energy = -156.230312316968 - One electron energy = -446.078909165823 - Coulomb energy = 194.193717043432 - Exchange-Corr. energy = -24.523728592858 - Nuclear repulsion energy = 120.178608398281 - - Numeric. integr. density = 31.999987501121 - - Total iterative time = 2.8s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009103D+01 - MO Center= 5.3D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985554 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.417151D-01 - MO Center= 1.2D-01, 5.0D-02, -4.2D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.449851 2 C s 30 0.186670 6 C s - 10 -0.173585 2 C s 6 0.170138 1 C s - 11 0.163935 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.027003D-01 - MO Center= -8.1D-01, -4.6D-01, 1.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.573439 1 C s 30 -0.202287 6 C s - 1 -0.188491 1 C s 2 0.178776 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.662428D-01 - MO Center= 4.3D-01, 4.2D-01, 5.5D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.411919 10 C s 30 0.402302 6 C s - 13 -0.201336 2 C py 41 -0.162425 10 C s - 40 0.158260 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.311085D-01 - MO Center= 4.9D-01, 9.6D-02, 8.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.458445 2 C s 30 -0.331381 6 C s - 45 -0.296979 10 C s 6 -0.163625 1 C s - 27 -0.157849 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.757019D-01 - MO Center= -1.3D-01, -1.4D-01, -2.8D-04, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.177421 2 C px 42 0.172173 10 C px - 15 -0.168967 2 C s 3 -0.151491 1 C px - - Vector 10 Occ=2.000000D+00 E=-4.486853D-01 - MO Center= -5.3D-02, 1.4D-01, 1.4D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.208618 2 C py 43 -0.203605 10 C py - 27 0.191182 6 C px 45 -0.190168 10 C s - 4 0.178030 1 C py 17 0.171197 2 C py - 3 -0.158035 1 C px - - Vector 11 Occ=2.000000D+00 E=-4.310735D-01 - MO Center= -6.2D-01, -2.1D-01, 4.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.280065 1 C pz 9 0.220564 1 C pz - 19 -0.154627 3 H s 42 0.154907 10 C px - - Vector 12 Occ=2.000000D+00 E=-3.846104D-01 - MO Center= -5.4D-01, 7.1D-03, 5.3D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.233087 10 C py 13 0.219488 2 C py - 4 -0.195522 1 C py 21 -0.173536 4 H s - 22 -0.170012 4 H s 8 -0.155126 1 C py - - Vector 13 Occ=2.000000D+00 E=-3.757501D-01 - MO Center= 5.7D-02, 1.4D-01, 1.5D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.245143 10 C px 4 0.194176 1 C py - 46 0.178532 10 C px 28 -0.171953 6 C py - 8 0.154968 1 C py 51 0.155658 12 H s - 23 -0.151364 5 H s - - Vector 14 Occ=2.000000D+00 E=-3.590379D-01 - MO Center= 2.1D-01, -1.5D-01, 1.2D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.219047 1 C px 7 0.171462 1 C px - 37 0.170736 8 H s 28 0.164056 6 C py - 12 -0.158705 2 C px 13 -0.158625 2 C py - 36 0.155808 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.381913D-01 - MO Center= 1.1D-01, -7.9D-02, -3.9D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.233165 2 C px 39 -0.192872 9 H s - 14 0.179296 2 C pz 27 -0.179305 6 C px - 16 0.174796 2 C px 28 0.160903 6 C py - 18 0.155461 2 C pz - - Vector 16 Occ=2.000000D+00 E=-1.757791D-01 - MO Center= 5.3D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.428119 10 C pz 33 -0.387700 6 C pz - 44 0.339632 10 C pz 29 -0.288655 6 C pz - 18 0.194166 2 C pz 39 0.175401 9 H s - 30 0.171528 6 C s - - Vector 17 Occ=0.000000D+00 E= 1.650301D-02 - MO Center= 4.7D-01, 2.0D-01, -2.0D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.591335 6 C s 48 -0.503230 10 C pz - 33 -0.458538 6 C pz 39 -0.439682 9 H s - 18 0.418755 2 C pz 45 0.319765 10 C s - 44 -0.287752 10 C pz 29 -0.258800 6 C pz - 35 -0.256203 7 H s 14 0.247257 2 C pz - - Vector 18 Occ=0.000000D+00 E= 3.642534D-02 - MO Center= 2.0D-01, -9.8D-02, -6.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.143503 9 H s 18 0.659274 2 C pz - 20 0.517434 3 H s 30 -0.357301 6 C s - 15 -0.329524 2 C s 6 -0.323530 1 C s - 14 0.313365 2 C pz 33 0.238787 6 C pz - 48 -0.217057 10 C pz 38 0.192282 9 H s - - Vector 19 Occ=0.000000D+00 E= 1.280680D-01 - MO Center= -3.1D-01, -1.3D-01, 2.8D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.368331 1 C s 24 -0.851051 5 H s - 22 -0.846651 4 H s 52 -0.661556 12 H s - 37 -0.654534 8 H s 45 0.605541 10 C s - 30 0.541746 6 C s 47 0.498490 10 C py - 50 -0.482818 11 H s 35 -0.476263 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.599479D-01 - MO Center= 8.6D-02, -7.7D-01, 3.8D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.069303 7 H s 24 0.842441 5 H s - 8 0.811297 1 C py 32 0.808118 6 C py - 37 -0.774443 8 H s 22 -0.767282 4 H s - 6 0.488913 1 C s 33 -0.379354 6 C pz - 15 -0.358985 2 C s 9 -0.282372 1 C pz - - Vector 21 Occ=0.000000D+00 E= 1.642960D-01 - MO Center= -5.9D-01, 3.1D-01, 2.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.927111 11 H s 22 0.872609 4 H s - 7 0.811603 1 C px 52 -0.785506 12 H s - 24 -0.772413 5 H s 46 0.729153 10 C px - 6 0.461171 1 C s 8 -0.405194 1 C py - 16 0.379391 2 C px 35 0.373173 7 H s - - Vector 22 Occ=0.000000D+00 E= 1.764809D-01 - MO Center= -3.0D-01, -2.8D-01, -1.4D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.690222 1 C s 20 -1.146553 3 H s - 30 -0.785001 6 C s 52 0.745256 12 H s - 37 0.709453 8 H s 45 -0.702453 10 C s - 24 -0.685964 5 H s 22 -0.530264 4 H s - 35 0.471114 7 H s 31 -0.391120 6 C px - - Vector 23 Occ=0.000000D+00 E= 1.986926D-01 - MO Center= 7.5D-01, -5.8D-02, 1.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.712868 6 C s 45 -1.047350 10 C s - 37 -1.013518 8 H s 35 -0.942917 7 H s - 50 0.729073 11 H s 52 0.675040 12 H s - 15 -0.648978 2 C s 20 -0.584689 3 H s - 9 -0.501358 1 C pz 17 0.391593 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.059008D-01 - MO Center= -9.4D-01, 1.2D-01, -1.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.351916 10 C s 20 -1.201176 3 H s - 9 -1.090889 1 C pz 50 -0.834528 11 H s - 22 0.796262 4 H s 24 0.642187 5 H s - 52 -0.639649 12 H s 15 -0.541571 2 C s - 18 0.445536 2 C pz 39 0.413172 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.401239D-01 - MO Center= -3.3D-01, -2.5D-02, 1.7D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.521019 2 C s 7 -0.988581 1 C px - 6 -0.971400 1 C s 50 0.864623 11 H s - 30 -0.810488 6 C s 31 0.762513 6 C px - 45 -0.755348 10 C s 46 0.635514 10 C px - 24 0.534973 5 H s 17 -0.514743 2 C py - - Vector 26 Occ=0.000000D+00 E= 2.435383D-01 - MO Center= 2.2D-01, -3.8D-02, 2.7D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.122834 2 C s 37 -1.002880 8 H s - 35 0.988057 7 H s 8 -0.911511 1 C py - 32 0.816149 6 C py 22 0.793832 4 H s - 52 0.728006 12 H s 50 -0.716527 11 H s - 6 -0.660180 1 C s 24 -0.625765 5 H s - - Vector 27 Occ=0.000000D+00 E= 3.441572D-01 - MO Center= 3.2D-01, 1.8D-01, 7.0D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.298552 2 C px 30 -1.340975 6 C s - 46 -1.338794 10 C px 32 -1.181665 6 C py - 15 1.073962 2 C s 31 1.033298 6 C px - 52 1.031186 12 H s 50 -0.996315 11 H s - 6 0.936077 1 C s 7 0.847171 1 C px - - Vector 28 Occ=0.000000D+00 E= 3.969033D-01 - MO Center= 1.4D-01, 9.4D-01, -3.3D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.829315 2 C py 45 -2.448774 10 C s - 47 2.364511 10 C py 15 1.590889 2 C s - 31 -1.143076 6 C px 37 0.735324 8 H s - 7 0.708911 1 C px 30 0.666096 6 C s - 52 -0.480402 12 H s 22 0.456566 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.457120D-01 - MO Center= -1.8D-01, -4.1D-01, 3.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.527662 1 C py 7 -0.474483 1 C px - 31 0.467728 6 C px 47 -0.428075 10 C py - 3 0.418004 1 C px 43 0.411474 10 C py - 27 -0.401299 6 C px 21 -0.370392 4 H s - 4 -0.312035 1 C py 32 0.307691 6 C py - - - center of mass - -------------- - x = -0.00980432 y = 0.06727706 z = 0.10073289 - - moments of inertia (a.u.) - ------------------ - 196.674802704434 -10.709776268722 6.668321128059 - -10.709776268722 212.897528486836 18.999403451914 - 6.668321128059 18.999403451914 382.191632510826 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.258024 0.301343 0.301343 -0.860710 - 1 0 1 0 -0.230184 -0.818855 -0.818855 1.407526 - 1 0 0 1 -0.033472 -1.440439 -1.440439 2.847406 - - 2 2 0 0 -19.326506 -74.257729 -74.257729 129.188952 - 2 1 1 0 0.769647 -3.673245 -3.673245 8.116137 - 2 1 0 1 0.197437 2.187187 2.187187 -4.176936 - 2 0 2 0 -20.466243 -68.663240 -68.663240 116.860238 - 2 0 1 1 -0.664780 5.699205 5.699205 -12.063191 - 2 0 0 2 -21.054537 -16.974312 -16.974312 12.894087 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.440526 -1.300337 0.295670 0.001540 -0.003757 -0.003193 - 2 C 0.021629 0.215149 0.249875 0.011979 -0.019798 -0.008855 - 3 H -2.990781 -1.930538 -1.610248 -0.002987 -0.002060 -0.002863 - 4 H -3.938713 -0.092311 1.028918 0.003831 0.000918 -0.001291 - 5 H -2.266629 -2.995524 1.475115 -0.000498 -0.003039 -0.001151 - 6 C 2.371947 -1.280102 0.132853 0.004503 -0.005326 0.023269 - 7 H 2.387763 -3.104305 1.155600 0.003722 -0.004610 0.022857 - 8 H 4.111211 -0.193910 0.306868 0.002486 0.000459 -0.000582 - 9 H 1.104467 -0.187893 -2.058549 -0.041942 0.054615 -0.011836 - 10 C 0.100333 2.760582 -0.211803 0.006075 -0.006225 -0.025105 - 11 H -1.544598 3.901193 0.091773 0.006504 -0.006505 0.009032 - 12 H 1.956276 3.639069 -0.341637 0.004787 -0.004673 -0.000281 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.02 | 0.08 | - ---------------------------------------- - | WALL | 0.02 | 0.13 | - ---------------------------------------- -string: finished bead 5 energy= -156.230312 - string: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 631.2 - Time prior to 1st pass: 631.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214971 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.824D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 1 moved= 1 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146392 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2282266395 -2.76D+02 8.24D-04 6.31D-04 632.0 - d= 0,ls=0.0,diis 2 -156.2283841602 -1.58D-04 2.52D-04 2.84D-05 632.3 - d= 0,ls=0.0,diis 3 -156.2283786979 5.46D-06 1.71D-04 7.43D-05 632.7 - d= 0,ls=0.0,diis 4 -156.2283887986 -1.01D-05 4.23D-05 4.98D-06 633.0 - d= 0,ls=0.0,diis 5 -156.2283895092 -7.11D-07 1.27D-05 2.89D-07 633.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2283895491 -3.99D-08 2.94D-06 1.50D-08 633.6 - d= 0,ls=0.0,diis 7 -156.2283895514 -2.33D-09 8.86D-07 6.50D-10 634.0 - - - Total DFT energy = -156.228389551444 - One electron energy = -446.037564535624 - Coulomb energy = 194.171312184970 - Exchange-Corr. energy = -24.523524834620 - Nuclear repulsion energy = 120.161387633830 - - Numeric. integr. density = 31.999979834887 - - Total iterative time = 2.8s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009135D+01 - MO Center= 1.3D+00, -6.8D-01, 2.2D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985558 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.422143D-01 - MO Center= 1.0D-01, 9.1D-02, -5.1D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.452250 2 C s 45 0.184394 10 C s - 10 -0.173858 2 C s 6 0.169947 1 C s - 11 0.164042 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.029283D-01 - MO Center= -8.4D-01, -4.1D-01, 9.9D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.573472 1 C s 45 -0.200502 10 C s - 1 -0.188588 1 C s 2 0.178901 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.660065D-01 - MO Center= 5.6D-01, 1.9D-01, 9.2D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.411532 6 C s 45 -0.401537 10 C s - 13 -0.175522 2 C py 26 0.162231 6 C s - 25 -0.158133 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.316178D-01 - MO Center= 3.2D-01, 4.0D-01, 4.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.457541 2 C s 45 -0.332669 10 C s - 30 -0.298641 6 C s 43 -0.183132 10 C py - 6 -0.162600 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.759338D-01 - MO Center= -2.0D-01, -2.4D-02, -1.8D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.188091 1 C px 15 0.170879 2 C s - - Vector 10 Occ=2.000000D+00 E=-4.487991D-01 - MO Center= 5.7D-02, -5.9D-02, 1.7D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.220500 1 C py 27 0.199640 6 C px - 30 0.189955 6 C s 42 -0.166859 10 C px - 8 0.155891 1 C py 12 -0.151129 2 C px - - Vector 11 Occ=2.000000D+00 E=-4.312610D-01 - MO Center= -5.4D-01, -3.8D-01, 6.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.258633 1 C pz 9 0.204698 1 C pz - 28 0.180241 6 C py 19 -0.155296 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.841771D-01 - MO Center= -2.8D-01, -4.3D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.196035 1 C pz 28 -0.176321 6 C py - 23 0.174119 5 H s 24 0.170925 5 H s - 27 0.171325 6 C px 9 0.159673 1 C pz - 12 -0.158609 2 C px 43 -0.157682 10 C py - - Vector 13 Occ=2.000000D+00 E=-3.758881D-01 - MO Center= 1.3D-01, 5.7D-02, 1.6D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.224945 10 C px 28 -0.202301 6 C py - 4 0.194166 1 C py 46 0.167815 10 C px - 8 0.154668 1 C py 36 -0.153084 8 H s - 32 -0.151268 6 C py - - Vector 14 Occ=2.000000D+00 E=-3.594388D-01 - MO Center= -3.4D-02, 2.8D-01, 5.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.229492 2 C px 3 0.223078 1 C px - 42 0.205161 10 C px 7 0.177497 1 C px - 27 0.173855 6 C px 52 0.165830 12 H s - 46 0.162519 10 C px 51 0.151516 12 H s - - Vector 15 Occ=2.000000D+00 E=-3.391463D-01 - MO Center= -1.6D-02, 1.4D-01, -7.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.255468 2 C py 43 -0.202624 10 C py - 17 0.192094 2 C py 39 -0.192680 9 H s - 44 0.169332 10 C pz 29 0.151626 6 C pz - - Vector 16 Occ=2.000000D+00 E=-1.740639D-01 - MO Center= 6.4D-01, 2.4D-01, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.417091 6 C pz 48 -0.400684 10 C pz - 29 0.323729 6 C pz 44 -0.309895 10 C pz - 18 0.209866 2 C pz 39 0.170779 9 H s - 45 0.170123 10 C s 14 0.152760 2 C pz - - Vector 17 Occ=0.000000D+00 E= 1.447801D-02 - MO Center= 4.4D-01, 3.0D-01, -2.5D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.594923 10 C s 33 -0.486748 6 C pz - 39 -0.482887 9 H s 48 -0.469293 10 C pz - 18 0.375309 2 C pz 30 0.323240 6 C s - 29 -0.284014 6 C pz 44 -0.265226 10 C pz - 50 -0.252853 11 H s 14 0.227556 2 C pz - - Vector 18 Occ=0.000000D+00 E= 3.640341D-02 - MO Center= 9.7D-02, 4.9D-02, -6.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.128309 9 H s 18 0.690718 2 C pz - 20 0.524992 3 H s 15 -0.341046 2 C s - 14 0.326398 2 C pz 6 -0.317674 1 C s - 45 -0.314693 10 C s 33 -0.222961 6 C pz - 9 0.200458 1 C pz 48 0.200533 10 C pz - - Vector 19 Occ=0.000000D+00 E= 1.278925D-01 - MO Center= -3.3D-01, -1.2D-01, 2.8D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.368857 1 C s 22 -0.851063 4 H s - 24 -0.851219 5 H s 37 -0.657993 8 H s - 52 -0.650879 12 H s 30 0.603592 6 C s - 45 0.548347 10 C s 47 0.530507 10 C py - 35 -0.483312 7 H s 50 -0.483024 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.602820D-01 - MO Center= -6.9D-01, 5.2D-01, 1.8D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.053891 11 H s 22 0.864020 4 H s - 46 0.834677 10 C px 24 -0.786103 5 H s - 52 -0.773448 12 H s 7 0.698675 1 C px - 8 -0.524308 1 C py 6 0.482686 1 C s - 15 -0.362573 2 C s 47 -0.298050 10 C py - - Vector 21 Occ=0.000000D+00 E= 1.641947D-01 - MO Center= -8.6D-02, -5.6D-01, 3.8D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.937750 7 H s 8 0.872434 1 C py - 24 0.846717 5 H s 37 -0.777252 8 H s - 22 -0.769303 4 H s 32 0.684520 6 C py - 6 0.505821 1 C s 50 0.394266 11 H s - 15 -0.383991 2 C s 45 -0.335064 10 C s - - Vector 22 Occ=0.000000D+00 E= 1.764841D-01 - MO Center= -3.6D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.688324 1 C s 20 -1.147746 3 H s - 45 -0.771744 10 C s 37 0.760827 8 H s - 30 -0.710807 6 C s 52 0.707576 12 H s - 22 -0.667608 4 H s 24 -0.546369 5 H s - 50 0.463074 11 H s 31 -0.435441 6 C px - - Vector 23 Occ=0.000000D+00 E= 1.991206D-01 - MO Center= 3.5D-01, 7.3D-01, 5.1D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.726350 10 C s 30 -1.074491 6 C s - 52 -1.019620 12 H s 50 -0.953764 11 H s - 35 0.738750 7 H s 37 0.691832 8 H s - 15 -0.620143 2 C s 20 -0.552730 3 H s - 9 -0.501264 1 C pz 17 -0.416148 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.056962D-01 - MO Center= -4.2D-01, -8.6D-01, -3.5D-03, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.332010 6 C s 20 -1.215488 3 H s - 9 -1.115634 1 C pz 35 -0.819798 7 H s - 24 0.804785 5 H s 22 0.641948 4 H s - 37 -0.621280 8 H s 15 -0.567305 2 C s - 39 0.426589 9 H s 18 0.411160 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.397171D-01 - MO Center= -2.4D-01, -2.0D-01, 2.0D-01, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.547377 2 C s 6 -0.987338 1 C s - 35 0.844709 7 H s 47 0.842102 10 C py - 45 -0.812637 10 C s 8 -0.785833 1 C py - 30 -0.758841 6 C s 7 -0.688082 1 C px - 31 0.600458 6 C px 16 -0.532811 2 C px - - Vector 26 Occ=0.000000D+00 E= 2.440370D-01 - MO Center= 5.8D-02, 3.1D-01, 2.2D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.058531 2 C s 46 1.020525 10 C px - 50 1.007916 11 H s 52 -1.010357 12 H s - 7 -0.820423 1 C px 24 0.784018 5 H s - 37 0.740276 8 H s 35 -0.735904 7 H s - 32 -0.670639 6 C py 22 -0.641101 4 H s - - Vector 27 Occ=0.000000D+00 E= 3.444952D-01 - MO Center= 2.9D-01, 2.3D-01, 6.4D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.722134 2 C py 16 1.526104 2 C px - 47 1.473225 10 C py 32 -1.423751 6 C py - 45 -1.342457 10 C s 7 1.135165 1 C px - 15 1.102527 2 C s 37 1.019219 8 H s - 35 -0.991472 7 H s 6 0.932505 1 C s - - Vector 28 Occ=0.000000D+00 E= 3.965282D-01 - MO Center= 8.5D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.412330 6 C s 16 2.246345 2 C px - 31 2.195949 6 C px 17 -1.747332 2 C py - 15 1.537191 2 C s 32 -0.978066 6 C py - 47 -0.856738 10 C py 8 0.828495 1 C py - 46 -0.798002 10 C px 52 0.743403 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.456401D-01 - MO Center= -4.5D-01, 6.7D-02, -3.9D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.625010 1 C py 46 -0.513115 10 C px - 4 -0.482771 1 C py 31 0.412035 6 C px - 42 0.396433 10 C px 27 -0.380092 6 C px - 23 0.373054 5 H s 9 -0.337936 1 C pz - 21 -0.272267 4 H s 39 0.266235 9 H s - - - center of mass - -------------- - x = 0.01699959 y = 0.02113048 z = 0.10854963 - - moments of inertia (a.u.) - ------------------ - 196.924452056447 -12.052417285529 -2.189396035592 - -12.052417285529 217.646291001335 34.046108414239 - -2.189396035592 34.046108414239 377.707320272585 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.329125 -0.006551 -0.006551 -0.316024 - 1 0 1 0 -0.117138 -0.296868 -0.296868 0.476597 - 1 0 0 1 -0.055726 -1.536623 -1.536623 3.017520 - - 2 2 0 0 -19.355756 -74.148657 -74.148657 128.941558 - 2 1 1 0 0.701654 -4.171438 -4.171438 9.044530 - 2 1 0 1 -0.406073 -0.599620 -0.599620 0.793166 - 2 0 2 0 -20.140917 -67.322176 -67.322176 114.503435 - 2 0 1 1 0.349245 10.461518 10.461518 -20.573791 - 2 0 0 2 -21.369810 -18.472169 -18.472169 15.574529 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.433797 -1.312094 0.297409 -0.001989 0.002236 -0.003922 - 2 C 0.137137 0.013181 0.275560 -0.009738 0.018083 -0.013698 - 3 H -3.006765 -1.900932 -1.613985 -0.002715 -0.002005 -0.002648 - 4 H -3.921847 -0.069000 1.027337 -0.002547 0.000610 -0.001796 - 5 H -2.296668 -2.997749 1.473151 0.002676 0.002282 -0.001503 - 6 C 2.383159 -1.275912 0.418757 0.001177 0.002346 -0.026115 - 7 H 2.442210 -3.143115 1.204484 -0.002887 0.009967 0.006699 - 8 H 4.111622 -0.171366 0.256945 -0.001370 0.006257 -0.001998 - 9 H 0.680920 0.559119 -2.170936 0.024916 -0.061839 0.006277 - 10 C 0.127095 2.693135 -0.480317 -0.005014 0.011345 0.019859 - 11 H -1.536740 3.825270 0.067090 -0.003960 0.009462 0.019728 - 12 H 1.929678 3.664512 -0.295019 0.001452 0.001255 -0.000883 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.11 | - ---------------------------------------- -string: finished bead 6 energy= -156.228390 - string: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 634.7 - Time prior to 1st pass: 634.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214898 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.851D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146048 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3257012263 -2.77D+02 7.23D-04 7.39D-04 635.2 - d= 0,ls=0.0,diis 2 -156.3258476821 -1.46D-04 2.70D-04 8.92D-05 635.5 - d= 0,ls=0.0,diis 3 -156.3258500132 -2.33D-06 1.31D-04 7.92D-05 635.8 - d= 0,ls=0.0,diis 4 -156.3258598981 -9.88D-06 2.80D-05 2.86D-06 636.1 - d= 0,ls=0.0,diis 5 -156.3258602425 -3.44D-07 8.48D-06 2.31D-07 636.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3258602750 -3.25D-08 1.75D-06 4.49D-09 636.8 - d= 0,ls=0.0,diis 7 -156.3258602757 -6.81D-10 7.39D-07 4.28D-10 637.1 - - - Total DFT energy = -156.325860275719 - One electron energy = -446.940476638362 - Coulomb energy = 194.723732788849 - Exchange-Corr. energy = -24.590547438130 - Nuclear repulsion energy = 120.481431011924 - - Numeric. integr. density = 32.000023903429 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009448D+01 - MO Center= 1.3D+00, -6.6D-01, 3.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985388 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.203762D-01 - MO Center= 8.3D-02, 9.8D-02, 9.5D-03, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.364918 2 C s 45 0.257462 10 C s - 6 0.194410 1 C s 10 -0.163346 2 C s - 11 0.163140 2 C s 30 0.163860 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.954233D-01 - MO Center= -7.9D-01, -2.5D-01, 5.6D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.558101 1 C s 45 -0.305063 10 C s - 1 -0.182526 1 C s 2 0.172582 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.741876D-01 - MO Center= 5.7D-01, 1.0D-01, 7.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.422488 6 C s 45 -0.399581 10 C s - 26 0.170857 6 C s 25 -0.164150 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.169825D-01 - MO Center= 3.2D-01, 7.5D-02, 1.0D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.477758 2 C s 30 -0.281979 6 C s - 45 -0.243763 10 C s 6 -0.182848 1 C s - 43 -0.177653 10 C py 27 -0.171570 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.652092D-01 - MO Center= -5.2D-02, 3.4D-01, -8.2D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.184328 10 C py 49 0.155149 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.450804D-01 - MO Center= 1.8D-01, -9.1D-02, 1.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.202201 1 C py 12 -0.195716 2 C px - 42 -0.193375 10 C px 27 0.174541 6 C px - 30 0.161566 6 C s 28 -0.152547 6 C py - - Vector 11 Occ=2.000000D+00 E=-4.335243D-01 - MO Center= -8.4D-02, -1.6D-01, 5.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.210215 6 C py 44 0.177160 10 C pz - 4 0.152643 1 C py 21 0.152444 4 H s - - Vector 12 Occ=2.000000D+00 E=-3.933588D-01 - MO Center= -8.8D-01, -3.4D-01, -1.4D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.321888 1 C pz 9 0.256395 1 C pz - 19 -0.214702 3 H s 20 -0.202710 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.737761D-01 - MO Center= -1.7D-01, -3.0D-01, 2.5D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.206361 6 C px 3 0.199425 1 C px - 4 -0.199369 1 C py 21 -0.185097 4 H s - 22 -0.181624 4 H s 36 0.170221 8 H s - 37 0.166364 8 H s 8 -0.160979 1 C py - 7 0.154802 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.552078D-01 - MO Center= -7.6D-02, 6.6D-01, -3.6D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.265646 10 C px 12 -0.238148 2 C px - 46 0.215255 10 C px 52 0.205144 12 H s - 3 0.192310 1 C px 51 0.192965 12 H s - 50 -0.156454 11 H s 7 0.151111 1 C px - 27 0.151030 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.230244D-01 - MO Center= 1.4D-01, 1.7D-01, 1.3D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.301489 2 C py 17 0.220568 2 C py - 44 0.218107 10 C pz 43 -0.213932 10 C py - 48 0.179795 10 C pz 47 -0.163105 10 C py - 4 -0.153888 1 C py 35 0.154464 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.262043D-01 - MO Center= 6.1D-01, -2.1D-01, 1.3D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.365132 6 C pz 18 0.330922 2 C pz - 29 0.332411 6 C pz 14 0.292909 2 C pz - 44 -0.173124 10 C pz 48 -0.171318 10 C pz - - Vector 17 Occ=0.000000D+00 E= 3.081460D-02 - MO Center= 4.1D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.630547 2 C pz 33 -0.585336 6 C pz - 20 0.445924 3 H s 14 0.366582 2 C pz - 39 0.360345 9 H s 29 -0.296693 6 C pz - 6 -0.209422 1 C s 32 -0.174287 6 C py - 9 0.172519 1 C pz 52 -0.158595 12 H s - - Vector 18 Occ=0.000000D+00 E= 1.073556D-01 - MO Center= -3.5D-01, 5.5D-01, -2.9D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.195148 10 C s 6 1.019714 1 C s - 39 -0.853636 9 H s 50 -0.720539 11 H s - 22 -0.694639 4 H s 20 -0.501192 3 H s - 30 0.471980 6 C s 37 -0.456521 8 H s - 52 -0.425949 12 H s 7 -0.414964 1 C px - - Vector 19 Occ=0.000000D+00 E= 1.493939D-01 - MO Center= 2.3D-01, 2.3D-01, 2.8D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.951188 5 H s 52 0.894193 12 H s - 6 -0.757557 1 C s 39 -0.690727 9 H s - 37 0.675513 8 H s 46 -0.655778 10 C px - 30 -0.574001 6 C s 50 -0.506662 11 H s - 31 -0.454959 6 C px 48 -0.454009 10 C pz - - Vector 20 Occ=0.000000D+00 E= 1.668319D-01 - MO Center= 3.6D-01, -7.7D-02, 1.4D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.052344 7 H s 50 0.757421 11 H s - 32 0.673093 6 C py 46 0.622420 10 C px - 37 -0.614454 8 H s 52 -0.596374 12 H s - 39 -0.575150 9 H s 24 0.569959 5 H s - 48 -0.516555 10 C pz 7 0.412727 1 C px - - Vector 21 Occ=0.000000D+00 E= 1.718538D-01 - MO Center= -3.8D-01, -4.5D-02, -5.0D-02, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.010199 4 H s 39 -0.839096 9 H s - 37 0.828114 8 H s 8 -0.822743 1 C py - 24 -0.712779 5 H s 45 0.701201 10 C s - 30 -0.597893 6 C s 47 -0.524280 10 C py - 20 -0.485192 3 H s 50 0.428736 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.792231D-01 - MO Center= -8.5D-01, -1.7D-01, -1.2D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.860409 1 C s 20 -1.082596 3 H s - 22 -0.989740 4 H s 45 -0.959919 10 C s - 30 -0.624066 6 C s 50 0.539056 11 H s - 52 0.497967 12 H s 37 0.472896 8 H s - 35 0.465844 7 H s 24 -0.454582 5 H s - - Vector 23 Occ=0.000000D+00 E= 2.010531D-01 - MO Center= 6.8D-01, 5.8D-01, 1.3D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.379409 10 C s 30 1.357636 6 C s - 52 1.053847 12 H s 35 -0.924079 7 H s - 50 0.846433 11 H s 37 -0.769412 8 H s - 48 -0.610118 10 C pz 17 0.475224 2 C py - 39 -0.361208 9 H s 15 0.356734 2 C s - - Vector 24 Occ=0.000000D+00 E= 2.097002D-01 - MO Center= -9.5D-01, -4.7D-01, -2.1D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.284228 3 H s 9 1.176479 1 C pz - 24 -0.920834 5 H s 39 -0.660611 9 H s - 30 -0.599875 6 C s 22 -0.590011 4 H s - 15 0.552032 2 C s 50 0.548654 11 H s - 48 -0.476742 10 C pz 45 -0.444286 10 C s - - Vector 25 Occ=0.000000D+00 E= 2.344607D-01 - MO Center= -4.8D-02, -3.3D-02, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.983377 7 H s 50 -0.895820 11 H s - 22 0.869618 4 H s 24 -0.845862 5 H s - 46 -0.807981 10 C px 8 -0.772457 1 C py - 52 0.711634 12 H s 45 -0.611738 10 C s - 32 0.590603 6 C py 37 -0.582879 8 H s - - Vector 26 Occ=0.000000D+00 E= 2.566972D-01 - MO Center= -4.3D-01, 3.1D-02, 1.9D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.755231 2 C s 6 -1.183107 1 C s - 7 -1.089478 1 C px 47 0.981791 10 C py - 45 -0.929891 10 C s 16 -0.687612 2 C px - 30 -0.662723 6 C s 52 -0.509855 12 H s - 46 0.481488 10 C px 8 -0.439414 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.371189D-01 - MO Center= 3.5D-01, 4.3D-02, 4.0D-02, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.799792 2 C py 32 -1.304418 6 C py - 47 1.292177 10 C py 45 -1.242860 10 C s - 16 1.201588 2 C px 37 1.207287 8 H s - 7 1.165710 1 C px 35 -1.032834 7 H s - 6 1.000048 1 C s 31 -0.574892 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.060383D-01 - MO Center= 9.9D-01, -5.0D-01, 2.7D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.941070 6 C s 16 2.697246 2 C px - 31 2.372646 6 C px 15 2.300389 2 C s - 17 -1.320946 2 C py 32 -1.299993 6 C py - 8 0.865891 1 C py 46 -0.734388 10 C px - 6 0.566005 1 C s 52 0.546563 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.498970D-01 - MO Center= -5.4D-01, 2.7D-01, -9.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.617146 1 C py 47 -0.568994 10 C py - 4 -0.491235 1 C py 46 -0.453849 10 C px - 42 0.399407 10 C px 23 0.350571 5 H s - 51 0.335606 12 H s 15 -0.328695 2 C s - 27 -0.328912 6 C px 9 -0.318092 1 C pz - - - center of mass - -------------- - x = 0.02378112 y = -0.00026258 z = 0.13252492 - - moments of inertia (a.u.) - ------------------ - 195.161713471726 -14.290052100119 -7.627395087160 - -14.290052100119 223.123039123788 43.991333237301 - -7.627395087160 43.991333237301 368.208356358966 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.201543 0.028643 0.028643 -0.258829 - 1 0 1 0 0.009953 -0.121550 -0.121550 0.253053 - 1 0 0 1 -0.120007 -1.783993 -1.783993 3.447980 - - 2 2 0 0 -19.115574 -73.642371 -73.642371 128.169168 - 2 1 1 0 0.349191 -4.940760 -4.940760 10.230712 - 2 1 0 1 -0.293776 -2.169408 -2.169408 4.045039 - 2 0 2 0 -19.366116 -65.027311 -65.027311 110.688507 - 2 0 1 1 0.148132 13.507860 13.507860 -26.867588 - 2 0 0 2 -21.167534 -20.363712 -20.363712 19.559890 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.429331 -1.310721 0.300328 -0.002135 0.002942 -0.006457 - 2 C 0.154218 -0.057431 0.431911 -0.002267 0.006575 -0.015829 - 3 H -2.982168 -1.790379 -1.661634 -0.006229 -0.002711 -0.004222 - 4 H -3.923384 -0.067499 1.031315 -0.002838 0.002188 -0.002925 - 5 H -2.350198 -3.050375 1.389983 0.005904 0.005437 -0.002037 - 6 C 2.372079 -1.241503 0.590896 0.002106 0.001895 -0.017048 - 7 H 2.490873 -3.175701 1.205625 -0.004803 0.007726 0.003652 - 8 H 4.092478 -0.151454 0.249704 0.000182 0.007213 -0.005331 - 9 H 0.362295 1.403798 -2.416344 0.017936 -0.056078 0.027341 - 10 C 0.170809 2.564342 -0.658815 -0.004159 0.009796 -0.000229 - 11 H -1.464159 3.727651 -0.041180 -0.003941 0.010166 0.021926 - 12 H 1.908777 3.628894 -0.295410 0.000244 0.004851 0.001157 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.11 | - ---------------------------------------- -string: finished bead 7 energy= -156.325860 - string: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 637.8 - Time prior to 1st pass: 637.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214900 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.924D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146048 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3631131148 -2.76D+02 4.76D-04 3.70D-04 638.3 - d= 0,ls=0.0,diis 2 -156.3631899400 -7.68D-05 9.95D-05 6.12D-06 638.6 - d= 0,ls=0.0,diis 3 -156.3631904444 -5.04D-07 4.10D-05 6.12D-06 638.9 - d= 0,ls=0.0,diis 4 -156.3631912351 -7.91D-07 9.77D-06 1.77D-07 639.2 - d= 0,ls=0.0,diis 5 -156.3631912449 -9.83D-09 4.83D-06 1.07D-07 639.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3631912591 -1.42D-08 8.54D-07 1.13D-09 639.8 - d= 0,ls=0.0,diis 7 -156.3631912593 -1.69D-10 3.86D-07 1.37D-10 640.1 - - - Total DFT energy = -156.363191259305 - One electron energy = -445.877827835539 - Coulomb energy = 194.211903986052 - Exchange-Corr. energy = -24.596419796219 - Nuclear repulsion energy = 119.899152386401 - - Numeric. integr. density = 31.999980888240 - - Total iterative time = 2.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009931D+01 - MO Center= 1.2D+00, -6.4D-01, 3.5D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985157 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.082092D-01 - MO Center= 5.8D-02, 5.4D-02, 3.7D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.338591 2 C s 45 0.251664 10 C s - 6 0.222105 1 C s 30 0.188440 6 C s - 11 0.169052 2 C s 10 -0.162179 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.910815D-01 - MO Center= -7.4D-01, -1.1D-01, 3.0D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.536062 1 C s 45 -0.354713 10 C s - 1 -0.175747 1 C s 2 0.166424 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.770557D-01 - MO Center= 4.9D-01, 1.4D-01, 3.2D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.411527 6 C s 45 -0.401685 10 C s - 26 0.168832 6 C s 25 -0.161163 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.168471D-01 - MO Center= 3.6D-01, -1.4D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476560 2 C s 30 -0.284713 6 C s - 45 -0.201644 10 C s 6 -0.185881 1 C s - 27 -0.183610 6 C px 43 -0.156514 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.526144D-01 - MO Center= 3.4D-01, -1.4D-01, 1.5D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.247021 6 C py 34 -0.162151 7 H s - 3 -0.160965 1 C px 32 0.155097 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.437301D-01 - MO Center= 8.2D-02, -1.5D-02, 9.5D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.204498 1 C py 27 0.197679 6 C px - 12 -0.165530 2 C px 42 -0.165711 10 C px - 23 -0.152663 5 H s 43 -0.150439 10 C py - 51 -0.150798 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.355501D-01 - MO Center= -4.4D-01, 4.0D-01, -2.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.250288 10 C pz 38 -0.178531 9 H s - 48 0.178583 10 C pz 5 0.168842 1 C pz - 39 -0.159680 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.867417D-01 - MO Center= -9.4D-01, 3.3D-02, -2.6D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.309335 1 C pz 9 0.247180 1 C pz - 19 -0.207749 3 H s 20 -0.195627 3 H s - 44 -0.194209 10 C pz 48 -0.155070 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.720532D-01 - MO Center= -3.3D-01, -4.0D-01, 2.5D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.220085 1 C py 27 -0.205951 6 C px - 3 -0.191817 1 C px 8 0.178094 1 C py - 23 -0.176497 5 H s 21 0.166062 4 H s - 22 0.163400 4 H s 24 -0.163092 5 H s - 36 -0.154100 8 H s 37 -0.152778 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.603772D-01 - MO Center= 8.1D-02, 7.4D-01, -1.0D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.279611 10 C px 12 -0.236083 2 C px - 46 0.230841 10 C px 51 0.187879 12 H s - 52 0.188437 12 H s 3 0.172625 1 C px - 27 0.159537 6 C px 50 -0.158390 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.308586D-01 - MO Center= 1.9D-01, -4.4D-02, 8.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.279474 2 C py 43 -0.238067 10 C py - 17 0.192205 2 C py 47 -0.183321 10 C py - 4 -0.170574 1 C py 28 -0.168922 6 C py - 35 0.165330 7 H s 44 0.155657 10 C pz - 3 -0.154842 1 C px - - Vector 16 Occ=2.000000D+00 E=-2.383711D-01 - MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.365150 6 C pz 29 0.337555 6 C pz - 18 0.314783 2 C pz 14 0.298333 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.324330D-02 - MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.605381 6 C pz 18 0.581896 2 C pz - 20 0.396610 3 H s 14 0.357454 2 C pz - 39 0.343763 9 H s 29 -0.316536 6 C pz - 17 0.182039 2 C py 32 -0.178664 6 C py - 6 -0.157768 1 C s 9 0.151438 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.168563D-01 - MO Center= -3.3D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.242925 1 C s 45 1.174624 10 C s - 22 -0.717509 4 H s 50 -0.652667 11 H s - 39 -0.625764 9 H s 52 -0.625845 12 H s - 24 -0.617642 5 H s 30 0.610217 6 C s - 20 -0.583062 3 H s 37 -0.563727 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.575539D-01 - MO Center= 1.3D-02, 4.9D-01, -4.2D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.909433 12 H s 46 -0.807285 10 C px - 24 0.692242 5 H s 37 0.690988 8 H s - 50 -0.694202 11 H s 22 -0.643684 4 H s - 39 -0.612591 9 H s 30 -0.512688 6 C s - 7 -0.481469 1 C px 8 0.470161 1 C py - - Vector 20 Occ=0.000000D+00 E= 1.689105D-01 - MO Center= 3.6D-01, -6.2D-01, 3.3D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.128069 7 H s 32 0.772967 6 C py - 24 0.763576 5 H s 37 -0.766954 8 H s - 8 0.673582 1 C py 50 0.432142 11 H s - 22 -0.403317 4 H s 52 -0.378009 12 H s - 6 0.333589 1 C s 46 0.325899 10 C px - - Vector 21 Occ=0.000000D+00 E= 1.809951D-01 - MO Center= -3.0D-02, -1.6D-01, -1.8D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.067510 6 C s 37 -0.825984 8 H s - 20 0.818863 3 H s 6 -0.728738 1 C s - 39 0.688970 9 H s 24 0.685173 5 H s - 50 -0.673830 11 H s 35 -0.577986 7 H s - 8 0.544598 1 C py 48 0.504847 10 C pz - - Vector 22 Occ=0.000000D+00 E= 1.830896D-01 - MO Center= -7.7D-01, 3.6D-01, -3.6D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.701898 1 C s 45 -1.598654 10 C s - 39 1.053488 9 H s 22 -0.907989 4 H s - 20 -0.746249 3 H s 52 0.685236 12 H s - 24 -0.643462 5 H s 50 0.505283 11 H s - 48 0.400934 10 C pz 7 -0.288686 1 C px - - Vector 23 Occ=0.000000D+00 E= 2.023105D-01 - MO Center= -5.1D-02, -2.1D-01, 1.5D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.352491 6 C s 35 -0.864003 7 H s - 20 -0.829620 3 H s 9 -0.823452 1 C pz - 45 -0.806251 10 C s 22 0.731800 4 H s - 37 -0.681932 8 H s 52 0.617890 12 H s - 50 0.553262 11 H s 48 -0.483507 10 C pz - - Vector 24 Occ=0.000000D+00 E= 2.080424D-01 - MO Center= -7.5D-01, 6.0D-01, -3.8D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.057073 11 H s 39 -0.987187 9 H s - 20 0.978617 3 H s 48 -0.880468 10 C pz - 9 0.841900 1 C pz 22 -0.662723 4 H s - 45 -0.574256 10 C s 52 0.504780 12 H s - 47 -0.437671 10 C py 24 -0.413813 5 H s - - Vector 25 Occ=0.000000D+00 E= 2.330037D-01 - MO Center= 6.2D-02, 2.4D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.975471 5 H s 52 -0.951012 12 H s - 35 -0.852990 7 H s 46 0.841603 10 C px - 8 0.788353 1 C py 22 -0.751749 4 H s - 50 0.720733 11 H s 37 0.641177 8 H s - 15 -0.621166 2 C s 45 0.603201 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.571487D-01 - MO Center= -3.6D-01, 7.9D-02, -5.7D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.815374 2 C s 6 -1.130833 1 C s - 7 -1.056106 1 C px 45 -1.024090 10 C s - 47 1.001945 10 C py 30 -0.738658 6 C s - 16 -0.640328 2 C px 8 -0.454224 1 C py - 52 -0.444363 12 H s 46 0.442032 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.436364D-01 - MO Center= 2.8D-01, 4.0D-02, 4.0D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.853722 2 C py 32 -1.310125 6 C py - 47 1.262671 10 C py 16 1.252818 2 C px - 7 1.221816 1 C px 37 1.182001 8 H s - 45 -1.187686 10 C s 35 -1.045366 7 H s - 6 1.032758 1 C s 31 -0.580471 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.199923D-01 - MO Center= 1.0D+00, -5.0D-01, 2.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.936028 6 C s 16 2.714258 2 C px - 31 2.451219 6 C px 15 2.284182 2 C s - 17 -1.369791 2 C py 32 -1.305069 6 C py - 8 0.905002 1 C py 46 -0.770134 10 C px - 52 0.592987 12 H s 6 0.544752 1 C s - - Vector 29 Occ=0.000000D+00 E= 6.526798D-01 - MO Center= -4.6D-01, 1.8D-01, -5.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.585420 1 C py 46 -0.502252 10 C px - 4 -0.469760 1 C py 42 0.409102 10 C px - 47 -0.406910 10 C py 23 0.369882 5 H s - 27 -0.370675 6 C px 51 0.338490 12 H s - 43 0.288372 10 C py 31 0.283079 6 C px - - - center of mass - -------------- - x = 0.00996546 y = 0.01599629 z = 0.10182761 - - moments of inertia (a.u.) - ------------------ - 201.147277717276 -14.283731999549 -10.334990837278 - -14.283731999549 225.875861670259 50.585732371385 - -10.334990837278 50.585732371385 368.727442890820 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.171415 0.329228 0.329228 -0.829870 - 1 0 1 0 0.039015 -0.477034 -0.477034 0.993084 - 1 0 0 1 -0.156305 -1.259801 -1.259801 2.363297 - - 2 2 0 0 -19.047460 -73.194557 -73.194557 127.341654 - 2 1 1 0 0.252057 -4.893882 -4.893882 10.039821 - 2 1 0 1 -0.157048 -2.939835 -2.939835 5.722621 - 2 0 2 0 -19.201048 -65.946913 -65.946913 112.692778 - 2 0 1 1 -0.270143 15.637281 15.637281 -31.544705 - 2 0 0 2 -20.864870 -21.607147 -21.607147 22.349424 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.420575 -1.326750 0.301927 -0.001598 0.001544 -0.002749 - 2 C 0.152779 -0.049161 0.348209 -0.000803 0.002401 0.003290 - 3 H -3.063168 -1.628549 -1.666912 -0.004441 -0.001492 -0.003844 - 4 H -3.871052 -0.148077 1.208547 -0.002322 0.001979 -0.002111 - 5 H -2.319223 -3.163974 1.231080 0.003039 0.002193 -0.001493 - 6 C 2.363785 -1.209082 0.659240 0.000784 0.002376 -0.005299 - 7 H 2.490242 -3.176519 1.205945 -0.002869 0.001825 0.000107 - 8 H 4.096023 -0.151748 0.290937 0.000226 0.005652 -0.005468 - 9 H -0.094992 2.046528 -2.745374 0.006124 -0.021355 0.006787 - 10 C 0.138354 2.567512 -0.750514 0.000659 0.000843 0.004191 - 11 H -1.400267 3.740392 -0.007207 0.001048 0.001428 0.006374 - 12 H 1.926511 3.579912 -0.506888 0.000153 0.002607 0.000217 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 8 energy= -156.363191 - string: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 640.8 - Time prior to 1st pass: 640.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214898 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.913D+05 #integrals = 8.795D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146027 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3711650083 -2.76D+02 3.08D-04 1.67D-04 642.5 - d= 0,ls=0.0,diis 2 -156.3712053041 -4.03D-05 6.10D-05 2.50D-06 642.9 - d= 0,ls=0.0,diis 3 -156.3712056087 -3.05D-07 2.96D-05 2.39D-06 643.7 - d= 0,ls=0.0,diis 4 -156.3712059105 -3.02D-07 8.03D-06 1.72D-07 644.8 - d= 0,ls=0.0,diis 5 -156.3712059300 -1.95D-08 2.57D-06 3.54D-08 645.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3712059349 -4.85D-09 3.48D-07 9.96D-11 645.7 - d= 0,ls=0.0,diis 7 -156.3712059349 -2.27D-11 8.89D-08 4.76D-12 646.0 - - - Total DFT energy = -156.371205934875 - One electron energy = -444.980316531756 - Coulomb energy = 193.757333623407 - Exchange-Corr. energy = -24.589528880341 - Nuclear repulsion energy = 119.441305853814 - - Numeric. integr. density = 31.999983463493 - - Total iterative time = 5.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ + 40 0.962925 10 C s 1 0.210982 1 C s + 41 0.109390 10 C s 45 -0.090175 10 C s Vector 4 Occ=2.000000D+00 E=-1.010108D+01 - MO Center= 1.2D+00, -6.4D-01, 3.5D-01, r^2= 3.2D-02 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985112 6 C s + 25 0.985098 6 C s 26 0.106453 6 C s + 30 -0.080951 6 C s 15 0.025170 2 C s - Vector 5 Occ=2.000000D+00 E=-8.043967D-01 - MO Center= 4.7D-02, 2.1D-02, 2.3D-02, r^2= 1.8D+00 + Vector 5 Occ=2.000000D+00 E=-8.038236D-01 + MO Center= 1.1D-01, -1.3D-01, 6.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333155 2 C s 45 0.244423 10 C s - 6 0.232817 1 C s 30 0.197174 6 C s - 11 0.171239 2 C s 10 -0.162154 2 C s + 15 0.333598 2 C s 45 0.240417 10 C s + 6 0.238934 1 C s 30 0.197019 6 C s + 11 0.171467 2 C s 10 -0.162083 2 C s + 26 0.112838 6 C s 25 -0.102160 6 C s + 40 -0.100866 10 C s 41 0.100321 10 C s - Vector 6 Occ=2.000000D+00 E=-6.900199D-01 - MO Center= -6.7D-01, 6.7D-02, -7.3D-02, r^2= 2.8D+00 + Vector 6 Occ=2.000000D+00 E=-6.904491D-01 + MO Center= -5.3D-01, -2.9D-03, -1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.507649 1 C s 45 -0.406957 10 C s - 1 -0.166356 1 C s 2 0.157434 1 C s + 6 0.492243 1 C s 45 -0.427602 10 C s + 1 -0.161312 1 C s 2 0.152585 1 C s + 40 0.139885 10 C s 41 -0.131793 10 C s + 13 -0.100997 2 C py 23 0.097825 5 H s + 12 -0.094919 2 C px 19 0.091611 3 H s - Vector 7 Occ=2.000000D+00 E=-6.783453D-01 - MO Center= 4.2D-01, 3.3D-02, 4.5D-02, r^2= 2.8D+00 + Vector 7 Occ=2.000000D+00 E=-6.787593D-01 + MO Center= 4.7D-01, -1.5D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.414157 6 C s 45 -0.359825 10 C s - 6 -0.212716 1 C s 26 0.171345 6 C s - 25 -0.162809 6 C s 12 0.157549 2 C px + 30 0.415537 6 C s 45 -0.339641 10 C s + 6 -0.237596 1 C s 26 0.172434 6 C s + 25 -0.163635 6 C s 12 0.154229 2 C px + 40 0.110745 10 C s 41 -0.106122 10 C s + 34 0.095712 7 H s 36 0.093408 8 H s - Vector 8 Occ=2.000000D+00 E=-5.185954D-01 - MO Center= 3.8D-01, -1.7D-01, 1.1D-01, r^2= 3.5D+00 + Vector 8 Occ=2.000000D+00 E=-5.205428D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.469031 2 C s 30 -0.283532 6 C s - 45 -0.192301 10 C s 6 -0.185480 1 C s - 27 -0.183968 6 C px 43 -0.154367 10 C py + 15 0.464841 2 C s 30 -0.282779 6 C s + 6 -0.188243 1 C s 45 -0.186292 10 C s + 27 -0.179010 6 C px 3 0.141823 1 C px + 43 -0.140051 10 C py 11 0.138527 2 C s + 10 -0.134410 2 C s 34 -0.127565 7 H s - Vector 9 Occ=2.000000D+00 E=-4.520178D-01 - MO Center= 4.0D-01, -2.0D-01, 1.4D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513699D-01 + MO Center= 4.5D-01, -2.9D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.248631 6 C py 3 -0.173115 1 C px - 34 -0.160164 7 H s 32 0.158845 6 C py - 13 0.153433 2 C py + 28 0.224649 6 C py 3 -0.174480 1 C px + 34 -0.153520 7 H s 13 0.151580 2 C py + 32 0.144337 6 C py 12 0.133809 2 C px + 36 0.134048 8 H s 42 0.129495 10 C px + 35 -0.123158 7 H s 27 0.122291 6 C px - Vector 10 Occ=2.000000D+00 E=-4.432127D-01 - MO Center= 8.4D-02, -5.5D-02, 7.3D-02, r^2= 3.4D+00 + Vector 10 Occ=2.000000D+00 E=-4.441348D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.215587 1 C py 27 0.203580 6 C px - 12 -0.179246 2 C px 42 -0.173243 10 C px - 8 0.155082 1 C py 23 -0.154372 5 H s + 4 0.197297 1 C py 27 0.196184 6 C px + 12 -0.177844 2 C px 42 -0.176717 10 C px + 23 -0.155606 5 H s 51 -0.144557 12 H s + 8 0.141412 1 C py 46 -0.130000 10 C px + 43 -0.127164 10 C py 30 0.125304 6 C s - Vector 11 Occ=2.000000D+00 E=-4.318693D-01 - MO Center= -6.1D-01, 4.3D-01, -2.5D-01, r^2= 2.7D+00 + Vector 11 Occ=2.000000D+00 E=-4.310105D-01 + MO Center= -5.4D-01, 2.0D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.244913 10 C pz 5 0.214502 1 C pz - 48 0.179431 10 C pz 38 -0.158780 9 H s - 9 0.157421 1 C pz + 44 0.212708 10 C pz 5 0.201404 1 C pz + 48 0.156688 10 C pz 38 -0.149932 9 H s + 9 0.147510 1 C pz 19 -0.137718 3 H s + 39 -0.136991 9 H s 4 0.133339 1 C py + 43 0.132463 10 C py 14 0.131803 2 C pz - Vector 12 Occ=2.000000D+00 E=-3.848033D-01 - MO Center= -9.0D-01, 3.0D-01, -2.8D-01, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.847442D-01 + MO Center= -7.3D-01, 1.8D-01, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.284689 1 C pz 44 -0.238308 10 C pz - 9 0.227874 1 C pz 48 -0.190706 10 C pz - 19 -0.183494 3 H s 20 -0.169594 3 H s - 38 0.162134 9 H s + 5 0.250762 1 C pz 44 -0.221921 10 C pz + 9 0.200557 1 C pz 48 -0.176497 10 C pz + 19 -0.174777 3 H s 38 0.170474 9 H s + 20 -0.159153 3 H s 43 -0.156089 10 C py + 39 0.153399 9 H s 21 0.150989 4 H s - Vector 13 Occ=2.000000D+00 E=-3.702429D-01 - MO Center= -3.2D-01, -3.8D-01, 1.7D-01, r^2= 3.8D+00 + Vector 13 Occ=2.000000D+00 E=-3.692107D-01 + MO Center= -9.6D-02, -2.4D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229339 1 C py 23 -0.193808 5 H s - 8 0.184989 1 C py 24 -0.182304 5 H s - 27 -0.177371 6 C px 42 0.165281 10 C px - 3 -0.164220 1 C px + 42 0.218519 10 C px 4 0.206867 1 C py + 23 -0.184792 5 H s 24 -0.174785 5 H s + 46 0.170154 10 C px 8 0.164675 1 C py + 51 0.155499 12 H s 52 0.146584 12 H s + 27 -0.141864 6 C px 5 -0.135522 1 C pz - Vector 14 Occ=2.000000D+00 E=-3.630773D-01 - MO Center= 9.7D-02, 6.1D-01, -1.3D-01, r^2= 3.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.647990D-01 + MO Center= 4.5D-02, 2.0D-01, -9.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.264894 10 C px 12 -0.238803 2 C px - 46 0.220881 10 C px 3 0.178782 1 C px - 27 0.176997 6 C px 51 0.167357 12 H s - 52 0.163121 12 H s 16 -0.150067 2 C px + 12 0.232787 2 C px 42 -0.215395 10 C px + 3 -0.193625 1 C px 27 -0.193147 6 C px + 46 -0.182051 10 C px 7 -0.148830 1 C px + 16 0.145702 2 C px 50 0.135818 11 H s + 51 -0.134432 12 H s 52 -0.128609 12 H s - Vector 15 Occ=2.000000D+00 E=-3.335917D-01 - MO Center= 2.0D-01, -9.0D-02, 7.7D-02, r^2= 3.1D+00 + Vector 15 Occ=2.000000D+00 E=-3.339745D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.260550 2 C py 43 -0.242494 10 C py - 47 -0.187705 10 C py 3 -0.181713 1 C px - 17 0.178958 2 C py 4 -0.166864 1 C py - 28 -0.162890 6 C py 35 0.158949 7 H s + 13 0.231961 2 C py 43 -0.213298 10 C py + 3 -0.196407 1 C px 47 -0.165761 10 C py + 17 0.159623 2 C py 4 -0.157287 1 C py + 35 0.155593 7 H s 37 -0.152846 8 H s + 7 -0.150534 1 C px 12 0.150936 2 C px - Vector 16 Occ=2.000000D+00 E=-2.410329D-01 - MO Center= 5.4D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Vector 16 Occ=2.000000D+00 E=-2.412591D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.363409 6 C pz 29 0.335456 6 C pz - 18 0.302523 2 C pz 14 0.294485 2 C pz + 33 0.332898 6 C pz 29 0.306416 6 C pz + 18 0.273742 2 C pz 14 0.264748 2 C pz + 32 0.177092 6 C py 28 0.165527 6 C py + 13 0.152344 2 C py 17 0.148399 2 C py + 39 0.130444 9 H s 20 0.128729 3 H s - Vector 17 Occ=0.000000D+00 E= 3.548155D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Vector 17 Occ=0.000000D+00 E= 3.556351D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.609805 6 C pz 18 0.581135 2 C pz - 14 0.356193 2 C pz 20 0.331068 3 H s - 29 -0.324008 6 C pz 39 0.305553 9 H s - 22 -0.208043 4 H s 17 0.197915 2 C py - 32 -0.192972 6 C py 50 -0.192205 11 H s + 33 -0.557214 6 C pz 18 0.521585 2 C pz + 14 0.321867 2 C pz 17 0.309898 2 C py + 20 0.305758 3 H s 32 -0.303424 6 C py + 39 0.303041 9 H s 29 -0.295488 6 C pz + 22 -0.223325 4 H s 50 -0.207379 11 H s - Vector 18 Occ=0.000000D+00 E= 1.183525D-01 - MO Center= -3.0D-01, 2.0D-01, -9.0D-02, r^2= 6.2D+00 + Vector 18 Occ=0.000000D+00 E= 1.199756D-01 + MO Center= -2.1D-01, 5.3D-02, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.250515 1 C s 45 1.199315 10 C s - 52 -0.672481 12 H s 22 -0.665571 4 H s - 24 -0.660484 5 H s 30 0.652266 6 C s - 50 -0.631567 11 H s 20 -0.613613 3 H s - 39 -0.609332 9 H s 37 -0.554737 8 H s + 6 1.256553 1 C s 45 1.225856 10 C s + 52 -0.686574 12 H s 24 -0.665048 5 H s + 22 -0.658906 4 H s 30 0.648683 6 C s + 50 -0.640699 11 H s 20 -0.628739 3 H s + 39 -0.615386 9 H s 37 -0.546008 8 H s - Vector 19 Occ=0.000000D+00 E= 1.571156D-01 - MO Center= -1.7D-01, 4.0D-01, -8.9D-02, r^2= 5.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.584157D-01 + MO Center= -1.0D-01, 2.4D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.862910 12 H s 46 0.822850 10 C px - 24 -0.701219 5 H s 50 0.685333 11 H s - 22 0.676084 4 H s 39 0.632641 9 H s - 37 -0.601418 8 H s 20 0.536109 3 H s - 8 -0.521814 1 C py 7 0.489041 1 C px + 52 -0.863393 12 H s 46 0.808800 10 C px + 24 -0.731172 5 H s 50 0.708363 11 H s + 22 0.671044 4 H s 39 0.634523 9 H s + 37 -0.585299 8 H s 20 0.531104 3 H s + 8 -0.486987 1 C py 7 0.447489 1 C px - Vector 20 Occ=0.000000D+00 E= 1.671462D-01 - MO Center= 4.3D-01, -5.3D-01, 2.7D-01, r^2= 5.2D+00 + Vector 20 Occ=0.000000D+00 E= 1.671579D-01 + MO Center= 4.6D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.051666 7 H s 37 -0.867249 8 H s - 32 0.745792 6 C py 24 0.678252 5 H s - 8 0.640981 1 C py 6 0.466896 1 C s - 45 -0.441621 10 C s 22 -0.418019 4 H s - 52 -0.406952 12 H s 50 0.388824 11 H s + 35 1.056607 7 H s 37 -0.849458 8 H s + 32 0.677065 6 C py 24 0.617986 5 H s + 8 0.553612 1 C py 6 0.541869 1 C s + 45 -0.536673 10 C s 22 -0.450039 4 H s + 50 0.415286 11 H s 20 -0.402852 3 H s - Vector 21 Occ=0.000000D+00 E= 1.831774D-01 - MO Center= -7.8D-01, 2.5D-01, -2.5D-01, r^2= 6.0D+00 + Vector 21 Occ=0.000000D+00 E= 1.837889D-01 + MO Center= -6.2D-01, 3.2D-02, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.729244 1 C s 45 -1.576292 10 C s - 24 -0.854306 5 H s 39 0.840247 9 H s - 20 -0.821430 3 H s 22 -0.719372 4 H s - 50 0.714866 11 H s 52 0.689558 12 H s - 47 -0.281678 10 C py 7 -0.262428 1 C px + 6 1.708950 1 C s 45 -1.554707 10 C s + 24 -0.899440 5 H s 20 -0.822402 3 H s + 39 0.786843 9 H s 52 0.728263 12 H s + 50 0.707717 11 H s 22 -0.690957 4 H s + 37 0.302292 8 H s 7 -0.284376 1 C px - Vector 22 Occ=0.000000D+00 E= 1.884124D-01 - MO Center= 2.6D-01, -3.1D-02, -1.7D-01, r^2= 5.9D+00 + Vector 22 Occ=0.000000D+00 E= 1.899868D-01 + MO Center= 5.0D-01, -2.6D-01, -3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.278248 6 C s 37 -0.822146 8 H s - 39 0.814541 9 H s 35 -0.765610 7 H s - 45 -0.738078 10 C s 20 0.588919 3 H s - 48 0.588509 10 C pz 52 0.560851 12 H s - 22 -0.556635 4 H s 24 0.531976 5 H s + 30 1.391300 6 C s 37 -0.874966 8 H s + 35 -0.835630 7 H s 45 -0.830332 10 C s + 39 0.799389 9 H s 52 0.586904 12 H s + 20 0.541081 3 H s 22 -0.538132 4 H s + 24 0.520323 5 H s 6 -0.466906 1 C s - Vector 23 Occ=0.000000D+00 E= 1.997547D-01 - MO Center= -2.8D-01, -1.7D-01, 1.4D-01, r^2= 5.8D+00 + Vector 23 Occ=0.000000D+00 E= 2.005629D-01 + MO Center= -3.8D-01, -3.1D-01, 1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.234635 6 C s 9 -0.880627 1 C pz - 20 -0.848994 3 H s 22 0.852740 4 H s - 35 -0.776768 7 H s 45 -0.629428 10 C s - 37 -0.624225 8 H s 50 0.606643 11 H s - 48 -0.556268 10 C pz 52 0.502926 12 H s + 30 1.150250 6 C s 20 -0.932860 3 H s + 22 0.898438 4 H s 9 -0.886937 1 C pz + 35 -0.729513 7 H s 50 0.619461 11 H s + 37 -0.569334 8 H s 45 -0.531084 10 C s + 48 -0.505271 10 C pz 24 0.455515 5 H s - Vector 24 Occ=0.000000D+00 E= 2.054619D-01 - MO Center= -8.5D-01, 7.1D-01, -3.8D-01, r^2= 4.4D+00 + Vector 24 Occ=0.000000D+00 E= 2.054176D-01 + MO Center= -6.7D-01, 5.5D-01, -5.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.096209 11 H s 39 1.038892 9 H s - 48 0.939217 10 C pz 20 -0.927761 3 H s - 22 0.815296 4 H s 9 -0.793052 1 C pz - 47 0.407217 10 C py 45 0.307163 10 C s - 52 -0.277266 12 H s 30 -0.261155 6 C s + 50 -1.112910 11 H s 39 1.084753 9 H s + 20 -0.880486 3 H s 48 0.850917 10 C pz + 22 0.798824 4 H s 9 -0.678993 1 C pz + 47 0.605696 10 C py 8 -0.361737 1 C py + 30 -0.295752 6 C s 35 0.259808 7 H s - Vector 25 Occ=0.000000D+00 E= 2.344908D-01 - MO Center= 1.6D-01, 1.6D-02, 1.2D-01, r^2= 6.1D+00 + Vector 25 Occ=0.000000D+00 E= 2.350190D-01 + MO Center= 2.5D-01, -5.2D-02, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.039246 12 H s 24 1.020734 5 H s - 46 0.862842 10 C px 35 -0.775155 7 H s - 8 0.743964 1 C py 37 0.707407 8 H s - 22 -0.612448 4 H s 50 0.561229 11 H s - 45 0.518698 10 C s 32 -0.511748 6 C py + 52 -1.077440 12 H s 24 1.009288 5 H s + 46 0.857877 10 C px 37 0.751435 8 H s + 35 -0.713254 7 H s 8 0.659111 1 C py + 22 -0.620038 4 H s 50 0.544520 11 H s + 32 -0.467448 6 C py 7 -0.448729 1 C px - Vector 26 Occ=0.000000D+00 E= 2.518717D-01 - MO Center= -3.4D-01, 1.2D-01, -7.8D-02, r^2= 3.6D+00 + Vector 26 Occ=0.000000D+00 E= 2.508357D-01 + MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.828967 2 C s 6 -1.111186 1 C s - 45 -1.038252 10 C s 47 1.001252 10 C py - 7 -0.992997 1 C px 30 -0.731262 6 C s - 16 -0.632363 2 C px 8 -0.521382 1 C py - 46 0.338967 10 C px 31 0.304748 6 C px + 15 2.855243 2 C s 6 -1.146502 1 C s + 45 -1.033226 10 C s 7 -0.972361 1 C px + 47 0.918038 10 C py 30 -0.707018 6 C s + 16 -0.603746 2 C px 8 -0.545590 1 C py + 48 -0.474995 10 C pz 18 -0.351870 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.446351D-01 - MO Center= 2.3D-01, -1.4D-02, 4.1D-02, r^2= 4.8D+00 + Vector 27 Occ=0.000000D+00 E= 3.455238D-01 + MO Center= 2.7D-01, -1.8D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.905569 2 C py 32 -1.284174 6 C py - 7 1.268143 1 C px 47 1.243080 10 C py - 16 1.231910 2 C px 45 -1.156435 10 C s - 37 1.144796 8 H s 6 1.079723 1 C s - 35 -1.078996 7 H s 31 -0.652420 6 C px + 17 1.798823 2 C py 7 1.296254 1 C px + 16 1.283404 2 C px 32 -1.161305 6 C py + 37 1.129561 8 H s 45 -1.125423 10 C s + 6 1.119544 1 C s 47 1.122306 10 C py + 35 -1.081744 7 H s 18 -0.792851 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.308856D-01 - MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 4.341259D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.893820 6 C s 16 2.678655 2 C px - 31 2.482283 6 C px 15 2.302045 2 C s - 17 -1.385612 2 C py 32 -1.301381 6 C py - 8 0.913163 1 C py 46 -0.792930 10 C px - 18 0.643903 2 C pz 52 0.631142 12 H s + 30 2.880117 6 C s 16 -2.597727 2 C px + 31 -2.404680 6 C px 15 -2.322256 2 C s + 17 1.214094 2 C py 32 1.198048 6 C py + 18 -1.184878 2 C pz 33 -1.048523 6 C pz + 8 -0.858085 1 C py 46 0.813114 10 C px - Vector 29 Occ=0.000000D+00 E= 6.507849D-01 - MO Center= -4.7D-01, 2.2D-01, -9.6D-02, r^2= 3.4D+00 + Vector 29 Occ=0.000000D+00 E= 6.494331D-01 + MO Center= -3.7D-01, 7.7D-02, -1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.617090 1 C py 46 -0.574336 10 C px - 4 -0.485781 1 C py 42 0.444317 10 C px - 23 0.370705 5 H s 51 0.350008 12 H s - 47 -0.337533 10 C py 27 -0.334950 6 C px - 43 0.271004 10 C py 15 -0.267069 2 C s + 46 -0.598457 10 C px 8 0.559232 1 C py + 42 0.459415 10 C px 4 -0.441120 1 C py + 9 -0.377353 1 C pz 23 0.370844 5 H s + 51 0.353686 12 H s 27 -0.315511 6 C px + 47 -0.290517 10 C py 5 0.273202 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.905169D-01 + MO Center= -2.4D-01, -4.2D-01, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.023309 1 C px 3 -0.664593 1 C px + 32 -0.610357 6 C py 16 0.510677 2 C px + 46 -0.452281 10 C px 47 0.426301 10 C py + 31 -0.405889 6 C px 48 -0.371704 10 C pz + 34 -0.307902 7 H s 6 0.305514 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.006363D-01 + MO Center= 3.3D-01, -1.0D-01, 4.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.742937 10 C py 29 -0.582904 6 C pz + 9 0.565807 1 C pz 33 0.497623 6 C pz + 43 -0.420870 10 C py 16 -0.411339 2 C px + 14 -0.396600 2 C pz 17 0.326461 2 C py + 15 0.278481 2 C s 7 -0.270971 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.131809D-01 + MO Center= 1.3D-01, 2.0D-01, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.728997 10 C py 16 0.709933 2 C px + 48 0.682258 10 C pz 15 -0.654612 2 C s + 8 0.607317 1 C py 7 0.521465 1 C px + 43 0.497736 10 C py 44 -0.464289 10 C pz + 18 0.441524 2 C pz 30 -0.433195 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.677095D-01 + MO Center= -3.8D-01, 1.1D-01, -8.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.890231 10 C pz 9 0.848008 1 C pz + 8 0.561491 1 C py 44 0.543353 10 C pz + 47 -0.507905 10 C py 5 -0.499907 1 C pz + 19 0.344990 3 H s 38 -0.344855 9 H s + 4 -0.337873 1 C py 21 -0.303914 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.118238D-01 + MO Center= 6.8D-01, -3.5D-01, 3.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.798343 6 C pz 29 -0.704529 6 C pz + 32 0.496435 6 C py 28 -0.442299 6 C py + 17 -0.405233 2 C py 16 0.356733 2 C px + 14 0.347340 2 C pz 48 -0.328760 10 C pz + 18 -0.299086 2 C pz 9 -0.274837 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.409836D-01 + MO Center= 1.8D-01, -1.9D-01, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.000036 2 C py 47 0.762689 10 C py + 13 -0.647546 2 C py 16 0.607467 2 C px + 7 0.591825 1 C px 48 -0.512353 10 C pz + 8 0.472132 1 C py 34 0.460949 7 H s + 18 -0.375734 2 C pz 23 0.366911 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.510361D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.661851 8 H s 31 -0.616419 6 C px + 7 -0.598462 1 C px 12 0.531648 2 C px + 34 0.511162 7 H s 30 -0.500912 6 C s + 27 0.456148 6 C px 46 -0.359409 10 C px + 16 -0.347877 2 C px 17 -0.320445 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.930257D-01 + MO Center= -6.2D-02, -5.0D-02, 6.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.476765 2 C pz 16 1.355205 2 C px + 30 -1.164964 6 C s 9 -1.054261 1 C pz + 46 -0.810826 10 C px 45 0.716959 10 C s + 6 0.700366 1 C s 48 -0.659428 10 C pz + 14 -0.551151 2 C pz 24 0.501401 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.355471D-01 + MO Center= -1.5D-01, -3.5D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.177893 2 C px 8 1.141838 1 C py + 17 -1.010536 2 C py 48 0.952146 10 C pz + 46 -0.889074 10 C px 30 -0.843405 6 C s + 9 0.758916 1 C pz 50 -0.711739 11 H s + 22 -0.705864 4 H s 47 0.703834 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.739976D-01 + MO Center= -5.7D-01, 1.4D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957603 2 C px 30 -0.790618 6 C s + 18 0.585547 2 C pz 19 0.501817 3 H s + 38 0.498292 9 H s 8 0.490792 1 C py + 21 0.481523 4 H s 17 -0.476702 2 C py + 49 0.474645 11 H s 46 -0.467506 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.946386D-01 + MO Center= 1.5D-01, -8.3D-02, -2.8D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.332770 10 C px 17 -1.041857 2 C py + 8 0.867496 1 C py 16 -0.819821 2 C px + 52 -0.811859 12 H s 9 -0.766652 1 C pz + 24 0.761654 5 H s 6 -0.732571 1 C s + 35 0.706718 7 H s 37 -0.702922 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042445D+00 + MO Center= -5.8D-01, 1.2D-01, -3.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.756030 3 H s 18 0.692260 2 C pz + 39 0.622760 9 H s 50 -0.601740 11 H s + 19 -0.593644 3 H s 38 -0.552858 9 H s + 49 0.513184 11 H s 21 0.500103 4 H s + 22 -0.473435 4 H s 33 -0.429271 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053658D+00 + MO Center= 7.3D-01, -4.9D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.411985 6 C py 35 1.265756 7 H s + 37 -1.211647 8 H s 31 0.841991 6 C px + 46 -0.777318 10 C px 28 -0.703871 6 C py + 22 0.696051 4 H s 8 -0.585558 1 C py + 33 -0.552935 6 C pz 52 0.543731 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079060D+00 + MO Center= -8.1D-01, 2.9D-01, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.058471 9 H s 20 1.011612 3 H s + 50 0.851311 11 H s 22 -0.814877 4 H s + 38 0.673734 9 H s 19 -0.612757 3 H s + 9 0.562547 1 C pz 48 -0.524535 10 C pz + 49 -0.496572 11 H s 21 0.470590 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088668D+00 + MO Center= -2.5D-01, -2.5D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.837423 5 H s 51 -0.658040 12 H s + 24 -0.647912 5 H s 32 -0.627113 6 C py + 31 -0.506845 6 C px 46 0.478125 10 C px + 17 -0.458298 2 C py 52 0.426672 12 H s + 16 -0.419043 2 C px 7 -0.416225 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.112586D+00 + MO Center= 4.0D-01, -7.0D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.913767 5 H s 52 0.911081 12 H s + 51 -0.808180 12 H s 23 -0.677821 5 H s + 31 0.658127 6 C px 37 -0.652643 8 H s + 35 -0.618502 7 H s 30 0.422406 6 C s + 6 -0.411487 1 C s 27 -0.412390 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148124D+00 + MO Center= -6.0D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884652 12 H s 47 0.848053 10 C py + 8 0.759623 1 C py 24 0.727224 5 H s + 46 0.611315 10 C px 45 0.559411 10 C s + 50 -0.551729 11 H s 6 -0.547052 1 C s + 49 0.509668 11 H s 21 -0.489520 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167219D+00 + MO Center= 1.7D-01, -2.0D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.729007 2 C px 30 -1.658048 6 C s + 31 1.392704 6 C px 17 -1.376905 2 C py + 18 1.271239 2 C pz 35 -0.715910 7 H s + 45 0.717963 10 C s 15 0.703465 2 C s + 37 -0.695439 8 H s 32 -0.674812 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425611D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.302760 6 C s 26 -1.253165 6 C s + 11 -0.928228 2 C s 15 0.899047 2 C s + 16 -0.818312 2 C px 37 -0.622377 8 H s + 35 -0.594200 7 H s 2 -0.540394 1 C s + 41 -0.542515 10 C s 45 0.540056 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510149D+00 + MO Center= 6.3D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.084082 2 C py 32 -2.233075 6 C py + 16 2.210977 2 C px 45 -1.493805 10 C s + 31 -1.388108 6 C px 18 -1.329070 2 C pz + 6 1.322193 1 C s 33 0.996469 6 C pz + 7 0.841289 1 C px 35 -0.789341 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745212D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.700091 6 C s 6 -2.032120 1 C s + 45 -1.817506 10 C s 16 -1.788386 2 C px + 15 -1.761741 2 C s 26 -1.302262 6 C s + 41 0.969511 10 C s 2 0.934036 1 C s + 31 -0.870011 6 C px 11 0.707899 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909135D+00 + MO Center= 6.4D-02, -5.3D-02, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.965458 2 C s 45 -2.807014 10 C s + 6 -2.535072 1 C s 30 -2.208182 6 C s + 11 -1.632162 2 C s 41 0.993174 10 C s + 2 0.895766 1 C s 7 -0.587768 1 C px + 31 0.572334 6 C px 52 0.493259 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035690D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.145293 1 C s 45 -3.920251 10 C s + 17 2.164000 2 C py 16 1.616372 2 C px + 2 -1.530985 1 C s 41 1.458316 10 C s + 18 -0.923410 2 C pz 32 -0.846240 6 C py + 7 0.762820 1 C px 47 0.710465 10 C py center of mass -------------- - x = 0.01041293 y = 0.01740221 z = 0.04666617 + x = 0.16236382 y = -0.23377781 z = 0.10435111 moments of inertia (a.u.) ------------------ - 207.774732566889 -13.419937265989 -12.004267616029 - -13.419937265989 225.624412447379 54.816487554200 - -12.004267616029 54.816487554200 371.002918522484 + 213.492561916901 -22.319412000554 -23.019613796051 + -22.319412000554 250.719629997142 77.649913851529 + -23.019613796051 77.649913851529 341.640277499054 Multipole analysis of the density --------------------------------- @@ -90535,87 +160023,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.171133 0.354473 0.354473 -0.880080 - 1 0 1 0 0.061572 -0.539002 -0.539002 1.139577 - 1 0 0 1 -0.108081 -0.474567 -0.474567 0.841053 + 1 1 0 0 -0.155809 -2.113346 -2.113346 4.070883 + 1 0 1 0 0.050698 3.517999 3.517999 -6.985300 + 1 0 0 1 -0.127174 -1.326315 -1.326315 2.525457 - 2 2 0 0 -19.024608 -72.492849 -72.492849 125.961090 - 2 1 1 0 0.197590 -4.615428 -4.615428 9.428446 - 2 1 0 1 -0.003743 -3.487515 -3.487515 6.971288 - 2 0 2 0 -19.145996 -67.495075 -67.495075 115.844154 - 2 0 1 1 -0.461023 16.997946 16.997946 -34.456914 - 2 0 0 2 -20.758272 -22.206833 -22.206833 23.655393 + 2 2 0 0 -19.089505 -71.303394 -71.303394 123.517282 + 2 1 1 0 0.265061 -6.867408 -6.867408 13.999877 + 2 1 0 1 0.115716 -6.993377 -6.993377 14.102470 + 2 0 2 0 -19.366113 -60.703774 -60.703774 102.041435 + 2 0 1 1 -0.748357 24.392750 24.392750 -49.533857 + 2 0 0 2 -20.466908 -31.576703 -31.576703 42.686499 - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.390712 -1.358309 0.278924 -0.001117 0.000653 -0.000882 - 2 C 0.169208 -0.060205 0.194469 -0.000181 0.001051 0.003073 - 3 H -3.180322 -1.525506 -1.643457 -0.002134 -0.000639 -0.002011 - 4 H -3.753053 -0.252182 1.390821 -0.001579 0.001185 -0.000665 - 5 H -2.233389 -3.256334 1.079565 0.001099 0.000402 -0.000799 - 6 C 2.362394 -1.207702 0.661946 0.000766 0.001002 -0.001286 - 7 H 2.455524 -3.166609 1.260242 -0.001486 0.000080 -0.000522 - 8 H 4.130352 -0.191103 0.387905 0.000357 0.003258 -0.002994 - 9 H -0.458171 2.402517 -2.827449 0.001547 -0.008475 0.000943 - 10 C 0.106168 2.597175 -0.838249 0.001124 -0.000738 0.002797 - 11 H -1.278326 3.777121 0.157786 0.000652 0.000526 0.001880 - 12 H 1.954964 3.525917 -0.746900 0.000950 0.001696 0.000466 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.12 | - ---------------------------------------- - | WALL | 0.00 | 0.16 | - ---------------------------------------- -string: finished bead 9 energy= -156.371206 - string: sum0,sum0_old= 2.8227213777698289E-002 2.9440336534437023E-002 1 T 0.10000000000000001 7 -@zts 9 0.015003 0.252715 -156.3732432 -156.2283896 -156.3732427 -156.2283896 -156.3327295 - string: Path Energy # 9 - string: 1 -156.37324321769617 - string: 2 -156.37122561921296 - string: 3 -156.36329371217352 - string: 4 -156.32733028133839 - string: 5 -156.23031231696820 - string: 6 -156.22838955144385 - string: 7 -156.32586027571918 - string: 8 -156.36319125930476 - string: 9 -156.37120593487512 - string: 10 -156.37324274697954 - string: iteration # 10 - string: = 1.6820536769948588E-002 - string: = 0.50876860267857649 - string: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -90630,9 +160049,9 @@ string: finished bead 9 energy= -156.371206 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -90661,7 +160080,7 @@ string: finished bead 9 energy= -156.371206 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -90673,337 +160092,11 @@ string: finished bead 9 energy= -156.371206 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 646.9 - Time prior to 1st pass: 646.9 - - #quartets = 1.915D+05 #integrals = 8.760D+05 #direct = 0.0% #cached =100.0% - - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214900 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 2 moved= 5 time= 0.1 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146007 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3713926233 -2.76D+02 2.02D-04 7.05D-05 647.5 - d= 0,ls=0.0,diis 2 -156.3714061268 -1.35D-05 4.21D-05 1.04D-06 647.8 - d= 0,ls=0.0,diis 3 -156.3714062132 -8.65D-08 1.94D-05 9.41D-07 648.1 - d= 0,ls=0.0,diis 4 -156.3714063362 -1.23D-07 4.68D-06 4.39D-08 648.4 - d= 0,ls=0.0,diis 5 -156.3714063400 -3.80D-09 1.78D-06 1.83D-08 648.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3714063424 -2.47D-09 2.19D-07 4.69D-11 649.0 - d= 0,ls=0.0,diis 7 -156.3714063425 -8.01D-12 7.78D-08 8.30D-12 649.3 - - - Total DFT energy = -156.371406342457 - One electron energy = -445.192370360857 - Coulomb energy = 193.865448986899 - Exchange-Corr. energy = -24.594750050236 - Nuclear repulsion energy = 119.550265081737 - - Numeric. integr. density = 31.999984399081 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010089D+01 - MO Center= 6.0D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985097 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.048882D-01 - MO Center= 2.3D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332913 2 C s 30 0.243422 6 C s - 6 0.234514 1 C s 45 0.196406 10 C s - 11 0.171301 2 C s 10 -0.162178 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.903668D-01 - MO Center= -2.8D-01, -5.9D-01, 3.4D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.505166 1 C s 30 -0.409905 6 C s - 1 -0.165606 1 C s 2 0.156705 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.787740D-01 - MO Center= 2.3D-01, 3.7D-01, -5.8D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.414540 10 C s 30 -0.357227 6 C s - 6 -0.215382 1 C s 13 0.196732 2 C py - 41 0.171536 10 C s 40 -0.162984 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.189716D-01 - MO Center= 2.2D-02, 4.5D-01, 1.5D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468681 2 C s 45 -0.283422 10 C s - 43 -0.209023 10 C py 30 -0.190781 6 C s - 6 -0.186816 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.525896D-01 - MO Center= 1.7D-02, 4.8D-01, 3.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.272242 10 C px 12 0.205779 2 C px - 28 0.182700 6 C py 46 0.175980 10 C px - 49 -0.158709 11 H s 4 -0.157255 1 C py - 16 0.150017 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.436669D-01 - MO Center= -3.5D-02, 1.3D-01, 4.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.227827 2 C py 43 -0.211929 10 C py - 27 0.206390 6 C px 3 -0.184780 1 C px - 21 0.155288 4 H s 17 0.153061 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.316328D-01 - MO Center= 4.0D-02, -7.6D-01, -5.0D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.258650 6 C pz 5 0.238317 1 C pz - 33 0.189723 6 C pz 9 0.174811 1 C pz - 14 0.158657 2 C pz 38 -0.155820 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.843748D-01 - MO Center= -1.6D-01, -9.5D-01, -8.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.290962 1 C pz 29 -0.264529 6 C pz - 9 0.233073 1 C pz 33 -0.212298 6 C pz - 19 -0.182049 3 H s 20 -0.167783 3 H s - 38 0.165447 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.703139D-01 - MO Center= -4.6D-01, -1.4D-02, 1.2D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.264621 1 C py 8 0.209220 1 C py - 42 0.197353 10 C px 21 0.191472 4 H s - 22 0.179744 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.641159D-01 - MO Center= 5.2D-01, -2.1D-01, 1.7D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -0.275296 6 C py 13 0.261285 2 C py - 43 -0.236782 10 C py 32 -0.222477 6 C py - 17 0.164798 2 C py 36 -0.161184 8 H s - 37 -0.155860 8 H s 4 -0.153769 1 C py - - Vector 15 Occ=2.000000D+00 E=-3.338034D-01 - MO Center= 6.0D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.294634 2 C px 3 -0.241084 1 C px - 27 -0.232515 6 C px 16 0.203281 2 C px - 7 -0.194098 1 C px 31 -0.183872 6 C px - 42 -0.179799 10 C px 50 0.156756 11 H s - 46 -0.153095 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.410483D-01 - MO Center= 2.6D-02, 6.4D-01, 3.1D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.376015 10 C pz 44 0.348042 10 C pz - 18 0.312812 2 C pz 14 0.308943 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.539948D-02 - MO Center= 3.3D-03, 5.6D-01, 2.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635320 10 C pz 18 0.615159 2 C pz - 14 0.373376 2 C pz 44 -0.339686 10 C pz - 20 0.331064 3 H s 39 0.309109 9 H s - 24 -0.207720 5 H s 35 -0.193363 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.186879D-01 - MO Center= 1.4D-02, -3.5D-01, 5.6D-03, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.252413 1 C s 30 1.199039 6 C s - 37 -0.676577 8 H s 24 -0.667353 5 H s - 22 -0.662773 4 H s 45 0.653735 10 C s - 35 -0.632994 7 H s 20 -0.612711 3 H s - 39 -0.604013 9 H s 52 -0.557066 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.577590D-01 - MO Center= 2.5D-01, -3.4D-01, 3.7D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.863486 8 H s 8 -0.726222 1 C py - 32 -0.722657 6 C py 35 -0.696284 7 H s - 22 0.691778 4 H s 24 -0.686170 5 H s - 39 -0.623207 9 H s 52 0.611660 12 H s - 20 -0.545689 3 H s 45 -0.455163 10 C s - - Vector 20 Occ=0.000000D+00 E= 1.676079D-01 - MO Center= -2.8D-01, 7.0D-01, 7.1D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.061655 11 H s 52 -0.863138 12 H s - 46 0.826439 10 C px 22 0.678932 4 H s - 7 0.635248 1 C px 31 0.482501 6 C px - 6 0.469277 1 C s 30 -0.452204 6 C s - 24 -0.426723 5 H s 37 -0.401862 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.838095D-01 - MO Center= -2.0D-01, -8.0D-01, -8.0D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.735624 1 C s 30 -1.574987 6 C s - 22 -0.880107 4 H s 20 -0.838006 3 H s - 39 0.823605 9 H s 35 0.736023 7 H s - 24 -0.685502 5 H s 37 0.677342 8 H s - 7 -0.321857 1 C px 16 0.296902 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.886465D-01 - MO Center= 1.3D-01, 1.9D-01, -2.1D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.267612 10 C s 39 0.838136 9 H s - 52 -0.804200 12 H s 30 -0.784853 6 C s - 50 -0.772123 11 H s 33 0.672659 6 C pz - 24 -0.590622 5 H s 20 0.580890 3 H s - 37 0.578589 8 H s 9 0.569881 1 C pz - - Vector 23 Occ=0.000000D+00 E= 2.006592D-01 - MO Center= -3.6D-01, -8.5D-02, 1.3D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.246280 10 C s 9 -0.914386 1 C pz - 20 -0.870729 3 H s 24 0.857178 5 H s - 50 -0.776315 11 H s 52 -0.631420 12 H s - 30 -0.610538 6 C s 35 0.575378 7 H s - 33 -0.554842 6 C pz 37 0.494069 8 H s - - Vector 24 Occ=0.000000D+00 E= 2.056679D-01 - MO Center= 2.4D-01, -1.1D+00, -7.8D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 -1.111084 7 H s 39 1.056701 9 H s - 33 1.034119 6 C pz 20 -0.897548 3 H s - 9 -0.805830 1 C pz 24 0.806148 5 H s - 30 0.307078 6 C s 37 -0.283230 8 H s - 45 -0.278973 10 C s 29 0.266753 6 C pz - - Vector 25 Occ=0.000000D+00 E= 2.352554D-01 - MO Center= 9.8D-02, 1.6D-01, 9.5D-02, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -1.055539 8 H s 22 1.012385 4 H s - 32 0.924270 6 C py 8 -0.803430 1 C py - 50 -0.763084 11 H s 52 0.724139 12 H s - 46 -0.635021 10 C px 24 -0.615709 5 H s - 35 0.567522 7 H s 30 0.498509 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.527731D-01 - MO Center= -8.5D-02, -3.4D-01, 1.3D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.848553 2 C s 6 -1.135371 1 C s - 30 -1.043166 6 C s 31 1.048046 6 C px - 7 -0.977894 1 C px 45 -0.725521 10 C s - 17 -0.703198 2 C py 8 -0.558951 1 C py - 47 0.375178 10 C py 52 0.291429 12 H s - - Vector 27 Occ=0.000000D+00 E= 3.454882D-01 - MO Center= 8.1D-02, 2.2D-01, 6.2D-03, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.332140 2 C px 46 -1.473348 10 C px - 30 -1.149939 6 C s 52 1.143474 12 H s - 6 1.090842 1 C s 50 -1.077629 11 H s - 32 -0.986905 6 C py 31 0.951612 6 C px - 8 0.941346 1 C py 7 0.927890 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.309463D-01 - MO Center= 4.8D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.090962 2 C py 45 -2.901719 10 C s - 47 2.844945 10 C py 15 2.301901 2 C s - 7 0.877314 1 C px 31 -0.865873 6 C px - 37 0.630558 8 H s 22 0.604811 4 H s - 6 0.496707 1 C s 30 0.412386 6 C s - - Vector 29 Occ=0.000000D+00 E= 6.511304D-01 - MO Center= -5.9D-02, -5.1D-01, 2.5D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.581416 6 C px 8 0.508552 1 C py - 27 -0.465702 6 C px 7 -0.454195 1 C px - 3 0.399796 1 C px 21 -0.371825 4 H s - 43 0.362103 10 C py 36 -0.350608 8 H s - 4 -0.327390 1 C py 32 0.316451 6 C py - - - center of mass - -------------- - x = -0.00793956 y = 0.04747956 z = 0.04824463 - - moments of inertia (a.u.) - ------------------ - 200.761985642807 -3.773686267203 18.653500067425 - -3.773686267203 213.975659134774 -0.252894404101 - 18.653500067425 -0.252894404101 388.203881937125 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.022633 0.139814 0.139814 -0.302262 - 1 0 1 0 -0.201405 -0.126370 -0.126370 0.051335 - 1 0 0 1 -0.070884 -0.638862 -0.638862 1.206840 - - 2 2 0 0 -18.865760 -75.256291 -75.256291 131.646823 - 2 1 1 0 0.051583 -1.139738 -1.139738 2.331059 - 2 1 0 1 -0.164171 5.848565 5.848565 -11.861300 - 2 0 2 0 -19.192893 -70.014011 -70.014011 120.835128 - 2 0 1 1 -0.147808 -0.044589 -0.044589 -0.058631 - 2 0 0 2 -20.865919 -16.673583 -16.673583 12.481248 - - - Parallel integral file used 23 records with 0 large values + Schwarz screening/accCoul: 1.00D-08 @@ -91024,909 +160117,27 @@ File balance: exchanges= 2 moved= 5 time= 0.1 atom coordinates gradient x y z x y z - 1 C -2.451088 -1.242262 0.268189 0.000497 -0.001088 -0.000434 - 2 C -0.010332 0.254309 0.151110 -0.000009 0.000465 0.003451 - 3 H -2.746724 -2.265662 -1.521061 -0.000765 -0.001422 -0.001093 - 4 H -4.069329 0.000570 0.580551 0.001610 0.000361 -0.000865 - 5 H -2.378573 -2.674574 1.768794 0.000374 -0.001762 -0.000700 - 6 C 2.325534 -1.340434 -0.203798 -0.000958 0.002209 0.001741 - 7 H 2.457403 -2.847137 1.212210 0.000506 0.000591 0.000382 - 8 H 4.060121 -0.216021 -0.141948 0.000778 -0.000158 0.000596 - 9 H 2.149305 -2.208664 -2.078459 -0.005358 0.004811 0.000217 - 10 C 0.112287 2.766833 0.034528 0.000957 -0.000107 -0.000388 - 11 H -1.563295 3.943738 0.117949 -0.000265 -0.001393 -0.000756 - 12 H 1.930424 3.688408 -0.231371 0.002633 -0.002506 -0.002151 + 1 C -2.256475 -1.550624 0.369905 0.000099 0.000651 0.000001 + 2 C 0.309956 -0.291774 0.253180 -0.000793 0.000337 0.000883 + 3 H -2.859455 -2.050474 -1.552155 0.000928 0.000744 0.000260 + 4 H -3.690598 -0.263792 1.137162 -0.000698 -0.000186 -0.001021 + 5 H -2.215196 -3.270180 1.512215 0.000034 0.000580 -0.000607 + 6 C 2.415173 -1.317297 1.184149 -0.000859 0.000238 -0.000162 + 7 H 2.440164 -3.123935 2.153854 0.001439 -0.000182 -0.000791 + 8 H 4.224724 -0.383157 0.937642 -0.000818 0.000169 -0.001614 + 9 H -0.020211 1.673581 -3.233811 0.001292 -0.003290 0.002076 + 10 C 0.371217 2.140682 -1.252061 -0.000330 -0.000248 0.001227 + 11 H -1.066235 3.488654 -0.609004 0.000761 0.001000 -0.000189 + 12 H 2.218457 3.058077 -1.151486 -0.001054 0.000188 -0.000063 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 2 energy= -156.371406 - string: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 650.1 - Time prior to 1st pass: 650.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214961 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.927D+05 #integrals = 8.779D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146301 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3642370129 -2.76D+02 3.86D-04 2.65D-04 650.8 - d= 0,ls=0.0,diis 2 -156.3642854652 -4.85D-05 8.79D-05 4.41D-06 651.1 - d= 0,ls=0.0,diis 3 -156.3642856767 -2.11D-07 3.71D-05 4.68D-06 651.4 - d= 0,ls=0.0,diis 4 -156.3642862846 -6.08D-07 9.12D-06 1.87D-07 651.7 - d= 0,ls=0.0,diis 5 -156.3642863006 -1.59D-08 3.87D-06 6.70D-08 652.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3642863094 -8.88D-09 6.16D-07 6.33D-10 652.3 - d= 0,ls=0.0,diis 7 -156.3642863095 -9.15D-11 2.77D-07 7.95D-11 652.6 - - - Total DFT energy = -156.364286309523 - One electron energy = -445.952555208264 - Coulomb energy = 194.250498086072 - Exchange-Corr. energy = -24.599659583501 - Nuclear repulsion energy = 119.937430396170 - - Numeric. integr. density = 31.999986088507 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009950D+01 - MO Center= 6.0D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985128 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.081504D-01 - MO Center= 5.2D-02, 4.7D-02, 4.1D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.338092 2 C s 30 0.250205 6 C s - 6 0.224669 1 C s 45 0.188421 10 C s - 11 0.169208 2 C s 10 -0.162127 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.912148D-01 - MO Center= -4.8D-01, -5.5D-01, 7.2D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.533654 1 C s 30 -0.357838 6 C s - 1 -0.175058 1 C s 2 0.165777 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.774588D-01 - MO Center= 3.6D-01, 3.6D-01, -3.8D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.411476 10 C s 30 0.401141 6 C s - 13 -0.193830 2 C py 41 -0.168693 10 C s - 40 0.161001 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.172670D-01 - MO Center= 3.6D-02, 4.2D-01, 3.2D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476292 2 C s 45 -0.285587 10 C s - 43 -0.203490 10 C py 30 -0.198577 6 C s - 6 -0.187082 1 C s 27 -0.150034 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.528578D-01 - MO Center= 2.0D-02, 4.3D-01, 6.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.263029 10 C px 12 0.196514 2 C px - 28 0.185064 6 C py 46 0.170505 10 C px - 49 -0.164607 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.439250D-01 - MO Center= -2.6D-02, 1.1D-01, 8.6D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.216214 2 C py 27 0.209172 6 C px - 43 -0.201256 10 C py 3 -0.176558 1 C px - 21 0.155324 4 H s - - Vector 11 Occ=2.000000D+00 E=-4.348085D-01 - MO Center= 1.2D-01, -6.5D-01, -7.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.264504 6 C pz 5 0.211402 1 C pz - 33 0.190493 6 C pz 38 -0.177214 9 H s - 39 -0.158933 9 H s 9 0.154263 1 C pz - 14 0.150816 2 C pz - - Vector 12 Occ=2.000000D+00 E=-3.860375D-01 - MO Center= -4.0D-01, -8.5D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.304513 1 C pz 9 0.243642 1 C pz - 29 -0.230471 6 C pz 19 -0.205789 3 H s - 20 -0.193415 3 H s 33 -0.185413 6 C pz - 38 0.153011 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.719274D-01 - MO Center= -5.4D-01, -1.1D-02, 1.9D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.280514 1 C py 8 0.221207 1 C py - 42 0.199032 10 C px 21 0.174601 4 H s - 23 -0.167660 5 H s 24 -0.164571 5 H s - 22 0.161199 4 H s 51 0.154251 12 H s - 52 0.152539 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.619475D-01 - MO Center= 6.7D-01, -2.8D-01, 6.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.273964 6 C py 13 -0.237905 2 C py - 32 0.220673 6 C py 43 0.211897 10 C py - 36 0.184664 8 H s 37 0.183114 8 H s - 35 -0.159934 7 H s 34 -0.151740 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.313185D-01 - MO Center= 2.4D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.293659 2 C px 3 -0.230890 1 C px - 27 -0.224654 6 C px 16 0.204892 2 C px - 7 -0.189244 1 C px 31 -0.177356 6 C px - 42 -0.170998 10 C px 50 0.162394 11 H s - - Vector 16 Occ=2.000000D+00 E=-2.385798D-01 - MO Center= 2.9D-02, 6.6D-01, 5.2D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.371342 10 C pz 44 0.344928 10 C pz - 18 0.317306 2 C pz 14 0.308354 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.282906D-02 - MO Center= -2.5D-02, 5.6D-01, 5.0D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.621279 10 C pz 18 0.613266 2 C pz - 20 0.394772 3 H s 14 0.370793 2 C pz - 39 0.346784 9 H s 44 -0.330106 10 C pz - 6 -0.153164 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.174089D-01 - MO Center= 3.5D-02, -4.0D-01, 1.7D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.251971 1 C s 30 1.168586 6 C s - 24 -0.720362 5 H s 35 -0.651766 7 H s - 37 -0.636003 8 H s 22 -0.626492 4 H s - 45 0.615705 10 C s 39 -0.608065 9 H s - 20 -0.582292 3 H s 52 -0.571690 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.586848D-01 - MO Center= 4.2D-01, -2.4D-01, 8.7D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.915444 8 H s 35 -0.712430 7 H s - 52 0.708050 12 H s 8 -0.701914 1 C py - 32 -0.699287 6 C py 24 -0.679134 5 H s - 22 0.660195 4 H s 39 -0.582765 9 H s - 45 -0.513731 10 C s 31 -0.483163 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.692913D-01 - MO Center= -4.2D-01, 7.0D-01, 1.2D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.146547 11 H s 46 0.801534 10 C px - 22 0.752250 4 H s 52 -0.746282 12 H s - 7 0.681524 1 C px 24 -0.432015 5 H s - 35 0.426718 7 H s 31 0.419495 6 C px - 6 0.373137 1 C s 16 0.366951 2 C px - - Vector 21 Occ=0.000000D+00 E= 1.808099D-01 - MO Center= -2.1D-01, 4.9D-02, -2.0D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.076001 10 C s 20 0.856463 3 H s - 52 -0.832515 12 H s 6 -0.821502 1 C s - 22 0.733926 4 H s 35 -0.669432 7 H s - 39 0.630348 9 H s 9 0.591180 1 C pz - 33 0.592583 6 C pz 50 -0.580625 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.840170D-01 - MO Center= 3.7D-02, -8.6D-01, -1.8D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -1.670506 6 C s 6 1.636495 1 C s - 39 1.106682 9 H s 24 -0.880873 5 H s - 37 0.713334 8 H s 20 -0.685936 3 H s - 22 -0.647418 4 H s 35 0.501093 7 H s - 33 0.401347 6 C pz 16 0.316174 2 C px - - Vector 23 Occ=0.000000D+00 E= 2.032802D-01 - MO Center= -3.7D-01, 6.8D-02, 7.8D-02, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.328412 10 C s 9 -0.903714 1 C pz - 20 -0.894398 3 H s 50 -0.844384 11 H s - 24 0.764185 5 H s 30 -0.730946 6 C s - 52 -0.661969 12 H s 37 0.567847 8 H s - 22 0.523566 4 H s 35 0.490687 7 H s - - Vector 24 Occ=0.000000D+00 E= 2.079772D-01 - MO Center= 2.7D-01, -9.7D-01, -1.3D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.080979 7 H s 39 -1.025921 9 H s - 33 -1.005378 6 C pz 20 0.919990 3 H s - 9 0.781659 1 C pz 24 -0.628930 5 H s - 30 -0.575210 6 C s 37 0.524390 8 H s - 22 -0.369387 4 H s 15 0.300355 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.334456D-01 - MO Center= 5.0D-02, 9.2D-02, 2.2D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.975369 8 H s 22 0.963319 4 H s - 32 0.947076 6 C py 50 -0.830758 11 H s - 8 -0.764990 1 C py 24 -0.759329 5 H s - 35 0.725050 7 H s 52 0.658623 12 H s - 46 -0.646595 10 C px 15 -0.615737 2 C s - - Vector 26 Occ=0.000000D+00 E= 2.575551D-01 - MO Center= -1.2D-01, -3.3D-01, 1.1D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.832308 2 C s 6 -1.149796 1 C s - 31 1.092400 6 C px 30 -1.025188 6 C s - 7 -0.939373 1 C px 45 -0.743437 10 C s - 17 -0.683993 2 C py 8 -0.663856 1 C py - 37 -0.432506 8 H s 47 0.397413 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.446882D-01 - MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.292591 2 C px 46 -1.454826 10 C px - 52 1.178688 12 H s 30 -1.170292 6 C s - 6 1.036903 1 C s 50 -1.041963 11 H s - 31 0.996451 6 C px 32 -0.951502 6 C py - 8 0.939368 1 C py 7 0.858810 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.196934D-01 - MO Center= 4.8D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.080660 2 C py 45 -2.940784 10 C s - 47 2.768039 10 C py 15 2.278617 2 C s - 7 0.889090 1 C px 31 -0.817640 6 C px - 37 0.589521 8 H s 6 0.558878 1 C s - 22 0.540062 4 H s 32 -0.388420 6 C py - - Vector 29 Occ=0.000000D+00 E= 6.531734D-01 - MO Center= -1.0D-01, -4.5D-01, 5.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.594333 6 C px 8 0.582746 1 C py - 27 -0.456759 6 C px 43 0.385530 10 C py - 21 -0.371151 4 H s 7 -0.367755 1 C px - 3 0.358324 1 C px 4 -0.353562 1 C py - 36 -0.337235 8 H s 23 0.284764 5 H s - - - center of mass - -------------- - x = -0.01839122 y = 0.05801998 z = 0.09923440 - - moments of inertia (a.u.) - ------------------ - 199.307448875878 -8.152385837213 17.314266525199 - -8.152385837213 211.845440176780 2.516774801783 - 17.314266525199 2.516774801783 384.175503356389 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.034982 0.306725 0.306725 -0.648433 - 1 0 1 0 -0.202703 -0.312513 -0.312513 0.422323 - 1 0 0 1 -0.128631 -1.340702 -1.340702 2.552774 - - 2 2 0 0 -18.876069 -74.453967 -74.453967 130.031866 - 2 1 1 0 0.128918 -2.540922 -2.540922 5.210763 - 2 1 0 1 -0.103558 5.461507 5.461507 -11.026572 - 2 0 2 0 -19.364800 -69.445952 -69.445952 119.527105 - 2 0 1 1 -0.342172 0.813399 0.813399 -1.968969 - 2 0 0 2 -20.853833 -16.793609 -16.793609 12.733385 - - - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.447249 -1.278889 0.301675 0.001083 -0.002291 -0.001834 - 2 C -0.032266 0.269408 0.303429 0.000476 -0.000229 0.004668 - 3 H -2.774296 -2.117317 -1.585502 -0.002429 -0.003447 -0.002911 - 4 H -4.061900 -0.085761 0.764259 0.003942 0.001054 -0.001406 - 5 H -2.329646 -2.873001 1.627305 0.000895 -0.003375 -0.001575 - 6 C 2.303660 -1.282715 -0.136586 -0.000539 0.002058 0.003263 - 7 H 2.381334 -2.988727 1.035486 0.000945 0.000886 0.004069 - 8 H 4.058898 -0.217691 0.104678 0.001398 -0.001096 0.000353 - 9 H 2.043052 -1.722405 -2.141362 -0.013505 0.014896 0.002661 - 10 C 0.112433 2.767099 0.033845 0.002454 -0.001211 -0.003238 - 11 H -1.545684 3.965613 0.048550 0.000041 -0.002973 0.000058 - 12 H 1.960340 3.612192 -0.314815 0.005240 -0.004272 -0.004108 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 3 energy= -156.364286 - string: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 653.2 - Time prior to 1st pass: 653.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 171833 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 916303 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3308225503 -2.77D+02 6.55D-04 6.37D-04 653.9 - d= 0,ls=0.0,diis 2 -156.3309416179 -1.19D-04 2.50D-04 7.21D-05 654.3 - d= 0,ls=0.0,diis 3 -156.3309426772 -1.06D-06 1.23D-04 6.88D-05 654.5 - d= 0,ls=0.0,diis 4 -156.3309512314 -8.55D-06 2.74D-05 2.98D-06 654.8 - d= 0,ls=0.0,diis 5 -156.3309516016 -3.70D-07 6.95D-06 1.51D-07 655.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3309516228 -2.12D-08 1.31D-06 2.41D-09 655.5 - d= 0,ls=0.0,diis 7 -156.3309516231 -3.80D-10 4.43D-07 1.55D-10 655.8 - - - Total DFT energy = -156.330951623147 - One electron energy = -446.902063766452 - Coulomb energy = 194.710048888155 - Exchange-Corr. energy = -24.594407947606 - Nuclear repulsion energy = 120.455471202755 - - Numeric. integr. density = 32.000021408499 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009512D+01 - MO Center= 5.4D-02, 1.5D+00, -1.7D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985368 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.188943D-01 - MO Center= 1.1D-01, 4.6D-02, 2.2D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.361560 2 C s 30 0.258587 6 C s - 6 0.197142 1 C s 45 0.165924 10 C s - 10 -0.162872 2 C s 11 0.163255 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.949182D-01 - MO Center= -6.3D-01, -5.1D-01, 9.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.555963 1 C s 30 -0.310470 6 C s - 1 -0.181868 1 C s 2 0.171955 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.744210D-01 - MO Center= 3.6D-01, 4.5D-01, 1.2D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.422042 10 C s 30 0.401195 6 C s - 13 -0.196523 2 C py 41 -0.170487 10 C s - 40 0.163739 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.164863D-01 - MO Center= 1.7D-01, 3.0D-01, 6.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.480214 2 C s 45 -0.284486 10 C s - 30 -0.235762 6 C s 43 -0.189303 10 C py - 6 -0.184375 1 C s 27 -0.161567 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.634602D-01 - MO Center= 2.6D-01, -1.9D-01, 6.6D-03, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.178653 6 C pz 42 -0.179414 10 C px - 28 -0.157385 6 C py 34 0.156743 7 H s - - Vector 10 Occ=2.000000D+00 E=-4.450035D-01 - MO Center= -5.7D-03, 2.5D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222918 10 C py 13 0.217486 2 C py - 27 0.186305 6 C px 3 -0.185339 1 C px - 45 -0.156029 10 C s 17 0.154334 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.341731D-01 - MO Center= -1.6D-01, 7.4D-04, 1.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.207093 10 C px 29 0.181358 6 C pz - 5 0.160988 1 C pz 4 -0.154098 1 C py - 23 0.151193 5 H s - - Vector 12 Occ=2.000000D+00 E=-3.930737D-01 - MO Center= -7.3D-01, -6.0D-01, -1.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.304947 1 C pz 9 0.243309 1 C pz - 19 -0.215271 3 H s 20 -0.203557 3 H s - 29 -0.162221 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.735706D-01 - MO Center= -3.8D-01, 6.0D-02, 1.9D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.267529 1 C py 42 0.221709 10 C px - 8 0.210431 1 C py 23 -0.186904 5 H s - 24 -0.183410 5 H s 51 0.169187 12 H s - 52 0.165245 12 H s 46 0.161072 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.562066D-01 - MO Center= 5.3D-01, -3.8D-01, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.227249 6 C py 3 0.207510 1 C px - 13 -0.203322 2 C py 37 0.202062 8 H s - 36 0.191962 8 H s 32 0.182444 6 C py - 43 0.166991 10 C py 35 -0.158416 7 H s - 7 0.156656 1 C px 27 0.157233 6 C px - - Vector 15 Occ=2.000000D+00 E=-3.235119D-01 - MO Center= 1.7D-01, 7.4D-02, 3.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.276029 2 C px 16 0.207092 2 C px - 27 -0.196066 6 C px 3 -0.182809 1 C px - 28 0.177442 6 C py 50 0.156202 11 H s - 7 -0.155005 1 C px 29 0.153985 6 C pz - 31 -0.153540 6 C px - - Vector 16 Occ=2.000000D+00 E=-2.279184D-01 - MO Center= 9.4D-02, 6.7D-01, 9.6D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.373800 10 C pz 44 0.343074 10 C pz - 18 0.319092 2 C pz 14 0.290442 2 C pz - 29 -0.156930 6 C pz 33 -0.154230 6 C pz - - Vector 17 Occ=0.000000D+00 E= 3.015129D-02 - MO Center= -7.7D-02, 5.5D-01, 3.0D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.647595 2 C pz 48 -0.598353 10 C pz - 20 0.445902 3 H s 14 0.373939 2 C pz - 39 0.365098 9 H s 44 -0.311563 10 C pz - 6 -0.213799 1 C s 9 0.161010 1 C pz - 37 -0.159382 8 H s - - Vector 18 Occ=0.000000D+00 E= 1.102329D-01 - MO Center= 2.3D-01, -5.7D-01, -6.1D-02, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.178072 6 C s 6 1.087913 1 C s - 39 -0.786025 9 H s 24 -0.729931 5 H s - 35 -0.711815 7 H s 20 -0.509360 3 H s - 45 0.502321 10 C s 52 -0.498097 12 H s - 37 -0.469334 8 H s 22 -0.464660 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.524247D-01 - MO Center= 3.7D-01, 1.6D-02, 7.4D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.914479 4 H s 37 0.911480 8 H s - 39 -0.667673 9 H s 52 0.669889 12 H s - 6 -0.611046 1 C s 32 -0.597449 6 C py - 35 -0.599679 7 H s 45 -0.556700 10 C s - 8 -0.509077 1 C py 31 -0.480117 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.673253D-01 - MO Center= -4.3D-03, 4.7D-01, 5.4D-02, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.098178 11 H s 46 0.715730 10 C px - 35 0.709734 7 H s 22 0.610688 4 H s - 52 -0.608418 12 H s 7 0.580444 1 C px - 33 -0.575864 6 C pz 39 -0.567888 9 H s - 37 -0.530513 8 H s 31 0.375918 6 C px - - Vector 21 Occ=0.000000D+00 E= 1.723375D-01 - MO Center= -1.9D-01, -1.5D-01, -1.2D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.886894 12 H s 24 0.861314 5 H s - 39 -0.844719 9 H s 45 -0.725469 10 C s - 22 -0.706045 4 H s 30 0.676501 6 C s - 20 -0.636301 3 H s 9 -0.558384 1 C pz - 33 -0.555955 6 C pz 7 -0.518704 1 C px - - Vector 22 Occ=0.000000D+00 E= 1.798536D-01 - MO Center= -5.3D-01, -7.6D-01, -2.7D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.867875 1 C s 30 -1.109482 6 C s - 24 -1.072080 5 H s 20 -0.996239 3 H s - 39 0.596549 9 H s 37 0.530116 8 H s - 45 -0.519431 10 C s 35 0.495868 7 H s - 22 -0.446498 4 H s 50 0.420165 11 H s - - Vector 23 Occ=0.000000D+00 E= 2.016344D-01 - MO Center= 8.0D-01, 2.8D-01, 1.5D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.339882 6 C s 45 -1.317436 10 C s - 37 -1.050733 8 H s 50 0.913528 11 H s - 35 -0.849589 7 H s 52 0.735625 12 H s - 33 0.694050 6 C pz 39 0.413776 9 H s - 17 0.407310 2 C py 15 -0.378629 2 C s - - Vector 24 Occ=0.000000D+00 E= 2.095994D-01 - MO Center= -8.8D-01, -5.9D-01, -2.0D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.281800 3 H s 9 1.120904 1 C pz - 22 -0.928102 4 H s 39 -0.674435 9 H s - 45 -0.602600 10 C s 24 -0.576850 5 H s - 15 0.534470 2 C s 35 0.534632 7 H s - 33 -0.516888 6 C pz 30 -0.403878 6 C s - - Vector 25 Occ=0.000000D+00 E= 2.342452D-01 - MO Center= -7.3D-02, 1.8D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.968391 11 H s 32 0.958357 6 C py - 35 0.924897 7 H s 24 -0.877827 5 H s - 22 0.840513 4 H s 8 -0.739977 1 C py - 37 -0.722875 8 H s 46 -0.678232 10 C px - 52 0.588068 12 H s 30 0.581994 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.575475D-01 - MO Center= -1.9D-01, -3.5D-01, 6.4D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.763195 2 C s 6 -1.175846 1 C s - 31 1.109012 6 C px 30 -0.958475 6 C s - 7 -0.915639 1 C px 8 -0.728743 1 C py - 17 -0.687912 2 C py 45 -0.676043 10 C s - 37 -0.511265 8 H s 47 0.406748 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.373569D-01 - MO Center= 1.9D-01, 3.0D-01, -7.9D-04, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.198115 2 C px 46 -1.443303 10 C px - 30 -1.213035 6 C s 52 1.206370 12 H s - 31 1.035496 6 C px 50 -1.029379 11 H s - 6 0.994221 1 C s 8 0.914936 1 C py - 32 -0.872297 6 C py 7 0.781923 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.053204D-01 - MO Center= 4.7D-02, 1.2D+00, 1.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.992215 2 C py 45 -2.948010 10 C s - 47 2.658262 10 C py 15 2.303854 2 C s - 7 0.858576 1 C px 31 -0.716199 6 C px - 6 0.580554 1 C s 37 0.536663 8 H s - 48 -0.506537 10 C pz 22 0.434151 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.508879D-01 - MO Center= -5.4D-02, -5.7D-01, 4.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.702910 6 C px 8 0.601212 1 C py - 27 -0.446286 6 C px 7 -0.416431 1 C px - 3 0.413009 1 C px 21 -0.350114 4 H s - 43 0.344079 10 C py 36 -0.339198 8 H s - 15 0.326719 2 C s 4 -0.316369 1 C py - - - center of mass - -------------- - x = -0.02625036 y = 0.08662717 z = 0.12009975 - - moments of inertia (a.u.) - ------------------ - 196.905282237074 -11.754652985824 14.037263629187 - -11.754652985824 209.902562650664 7.380414871278 - 14.037263629187 7.380414871278 380.069684130820 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.074607 0.474960 0.474960 -1.024527 - 1 0 1 0 -0.203113 -0.884441 -0.884441 1.565770 - 1 0 0 1 -0.107517 -1.659973 -1.659973 3.212430 - - 2 2 0 0 -18.983104 -73.686058 -73.686058 128.389012 - 2 1 1 0 0.317993 -3.825279 -3.825279 7.968552 - 2 1 0 1 0.143042 4.419600 4.419600 -8.696158 - 2 0 2 0 -19.679171 -68.686140 -68.686140 117.693109 - 2 0 1 1 -0.628555 2.245158 2.245158 -5.118871 - 2 0 0 2 -20.918733 -16.760647 -16.760647 12.602561 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.437127 -1.297630 0.299668 0.002274 -0.004378 -0.005105 - 2 C -0.047965 0.297106 0.390149 0.004797 -0.006558 -0.010202 - 3 H -2.874977 -1.961224 -1.639233 -0.004992 -0.005059 -0.004353 - 4 H -4.003247 -0.140402 0.954279 0.008033 0.002080 -0.001505 - 5 H -2.259326 -3.008255 1.465248 0.001079 -0.004501 -0.001923 - 6 C 2.309198 -1.224505 -0.070655 0.004794 -0.007013 -0.000668 - 7 H 2.347443 -3.047275 0.961452 0.003382 -0.003603 0.021190 - 8 H 4.070654 -0.207667 0.307907 0.003445 -0.001939 0.001501 - 9 H 1.715135 -0.941794 -2.054984 -0.037570 0.045064 0.014715 - 10 C 0.102131 2.775759 -0.031978 0.004564 -0.002708 -0.014713 - 11 H -1.545671 3.965451 0.048459 0.003028 -0.006668 0.004954 - 12 H 1.968045 3.602557 -0.353803 0.007166 -0.004718 -0.003891 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- -string: finished bead 4 energy= -156.330952 + string: finished bead 4 energy= -156.372360 string: running bead 5 NWChem DFT Module @@ -91936,6 +160147,16 @@ string: finished bead 4 energy= -156.330952 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -91952,9 +160173,9 @@ string: finished bead 4 energy= -156.330952 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -91983,7 +160204,7 @@ string: finished bead 4 energy= -156.330952 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -91995,317 +160216,572 @@ string: finished bead 4 energy= -156.330952 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 656.5 - Time prior to 1st pass: 656.5 + Time after variat. SCF: 108.5 + Time prior to 1st pass: 108.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2324584942 -2.76D+02 8.61D-04 6.86D-04 657.6 - d= 0,ls=0.0,diis 2 -156.2326361853 -1.78D-04 3.34D-04 4.77D-05 657.9 - d= 0,ls=0.0,diis 3 -156.2326263539 9.83D-06 2.14D-04 1.27D-04 658.2 - d= 0,ls=0.0,diis 4 -156.2326439621 -1.76D-05 4.49D-05 5.95D-06 658.5 - d= 0,ls=0.0,diis 5 -156.2326447966 -8.34D-07 1.56D-05 3.62D-07 658.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2326448489 -5.23D-08 3.51D-06 2.05D-08 659.1 - d= 0,ls=0.0,diis 7 -156.2326448522 -3.34D-09 1.11D-06 8.40D-10 659.4 + d= 0,ls=0.0,diis 1 -156.3726417019 -2.76D+02 1.60D-04 6.71D-05 108.6 + d= 0,ls=0.0,diis 2 -156.3726521009 -1.04D-05 7.85D-05 8.33D-06 108.6 + d= 0,ls=0.0,diis 3 -156.3726526420 -5.41D-07 3.60D-05 4.30D-06 108.7 + d= 0,ls=0.0,diis 4 -156.3726532067 -5.65D-07 3.68D-06 2.49D-08 108.7 - Total DFT energy = -156.232644852232 - One electron energy = -446.098130073764 - Coulomb energy = 194.201210850857 - Exchange-Corr. energy = -24.524678247082 - Nuclear repulsion energy = 120.188952617757 + Total DFT energy = -156.372653206705 + One electron energy = -444.654477090076 + Coulomb energy = 193.593338426389 + Exchange-Corr. energy = -24.590492195499 + Nuclear repulsion energy = 119.278977652481 - Numeric. integr. density = 31.999985973695 + Numeric. integr. density = 31.999993366382 - Total iterative time = 2.9s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009133D+01 - MO Center= 5.3D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013010D+01 + MO Center= 1.6D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985552 10 C s + 10 0.985535 2 C s 11 0.109966 2 C s + 15 -0.094829 2 C s 30 0.032880 6 C s - Vector 5 Occ=2.000000D+00 E=-8.422747D-01 - MO Center= 1.3D-01, 5.0D-02, -4.2D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011294D+01 + MO Center= -1.0D+00, -5.6D-01, 8.0D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.449041 2 C s 30 0.189150 6 C s - 10 -0.173291 2 C s 6 0.167868 1 C s - 11 0.163641 2 C s + 1 0.918529 1 C s 40 -0.359691 10 C s + 2 0.105681 1 C s 6 -0.091103 1 C s + 41 -0.043160 10 C s 45 0.041803 10 C s - Vector 6 Occ=2.000000D+00 E=-7.028634D-01 - MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011219D+01 + MO Center= 9.8D-03, 8.7D-01, -5.6D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574400 1 C s 30 -0.203266 6 C s - 1 -0.188681 1 C s 2 0.178896 1 C s + 40 0.918072 10 C s 1 0.358582 1 C s + 41 0.103889 10 C s 45 -0.084543 10 C s + 2 0.038816 1 C s 6 -0.027308 1 C s - Vector 7 Occ=2.000000D+00 E=-6.664087D-01 - MO Center= 4.3D-01, 4.2D-01, 5.1D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010178D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413634 10 C s 30 0.402560 6 C s - 13 -0.201306 2 C py 41 -0.162705 10 C s - 40 0.158557 10 C s + 25 0.985078 6 C s 26 0.106417 6 C s + 30 -0.080800 6 C s 15 0.025089 2 C s - Vector 8 Occ=2.000000D+00 E=-5.307751D-01 - MO Center= 4.9D-01, 9.7D-02, 8.2D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030678D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.458215 2 C s 30 -0.330787 6 C s - 45 -0.297797 10 C s 6 -0.163525 1 C s - 27 -0.159017 6 C px + 15 0.333491 2 C s 6 0.240996 1 C s + 45 0.238912 10 C s 30 0.197767 6 C s + 11 0.171508 2 C s 10 -0.161958 2 C s + 26 0.112961 6 C s 25 -0.102298 6 C s + 1 -0.099779 1 C s 40 -0.100189 10 C s - Vector 9 Occ=2.000000D+00 E=-4.758071D-01 - MO Center= -1.2D-01, -1.4D-01, -1.8D-03, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.902160D-01 + MO Center= -5.1D-01, 2.6D-02, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.177639 2 C px 42 0.172182 10 C px - 15 -0.169987 2 C s 3 -0.150476 1 C px + 6 0.486706 1 C s 45 -0.433919 10 C s + 1 -0.159561 1 C s 2 0.150936 1 C s + 40 0.142075 10 C s 41 -0.133988 10 C s + 13 -0.101700 2 C py 23 0.096824 5 H s + 12 -0.092413 2 C px 19 0.090587 3 H s - Vector 10 Occ=2.000000D+00 E=-4.488376D-01 - MO Center= -5.1D-02, 1.3D-01, 1.3D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787335D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.208914 2 C py 43 -0.203381 10 C py - 27 0.191353 6 C px 45 -0.188557 10 C s - 4 0.176772 1 C py 17 0.170218 2 C py - 3 -0.159311 1 C px + 30 0.415870 6 C s 45 -0.333233 10 C s + 6 -0.246247 1 C s 26 0.172493 6 C s + 25 -0.163600 6 C s 12 0.155354 2 C px + 40 0.108728 10 C s 41 -0.104267 10 C s + 34 0.095239 7 H s 36 0.093731 8 H s - Vector 11 Occ=2.000000D+00 E=-4.310791D-01 - MO Center= -6.1D-01, -2.1D-01, 3.7D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.208527D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.278648 1 C pz 9 0.219766 1 C pz - 42 0.156909 10 C px 19 -0.154006 3 H s + 15 0.463741 2 C s 30 -0.283172 6 C s + 6 -0.188794 1 C s 45 -0.183785 10 C s + 27 -0.178695 6 C px 3 0.140749 1 C px + 43 -0.139531 10 C py 11 0.138675 2 C s + 10 -0.134438 2 C s 34 -0.128230 7 H s - Vector 12 Occ=2.000000D+00 E=-3.849524D-01 - MO Center= -5.4D-01, -2.4D-03, 5.0D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.512790D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.232070 10 C py 13 0.219022 2 C py - 4 -0.196326 1 C py 21 -0.174028 4 H s - 22 -0.170026 4 H s 8 -0.155249 1 C py - 5 -0.151703 1 C pz + 28 0.221843 6 C py 3 -0.175404 1 C px + 13 0.154863 2 C py 34 -0.150628 7 H s + 32 0.143188 6 C py 36 0.135472 8 H s + 12 0.130010 2 C px 42 0.129160 10 C px + 27 0.126554 6 C px 35 -0.121098 7 H s - Vector 13 Occ=2.000000D+00 E=-3.758683D-01 - MO Center= 5.8D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.440143D-01 + MO Center= 1.3D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.245909 10 C px 4 0.194025 1 C py - 46 0.179415 10 C px 28 -0.173566 6 C py - 51 0.155965 12 H s 8 0.154538 1 C py - 23 -0.151712 5 H s + 4 0.198136 1 C py 27 0.194049 6 C px + 12 -0.180353 2 C px 42 -0.178252 10 C px + 23 -0.156174 5 H s 51 -0.144292 12 H s + 8 0.142087 1 C py 46 -0.131076 10 C px + 30 0.123678 6 C s 43 -0.123846 10 C py - Vector 14 Occ=2.000000D+00 E=-3.591899D-01 - MO Center= 2.1D-01, -1.6D-01, 1.2D-01, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.299869D-01 + MO Center= -5.7D-01, 1.7D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.218761 1 C px 7 0.171371 1 C px - 37 0.171093 8 H s 28 0.164110 6 C py - 13 -0.159605 2 C py 12 -0.157551 2 C px - 36 0.156309 8 H s + 5 0.208899 1 C pz 44 0.208351 10 C pz + 48 0.154073 10 C pz 9 0.153244 1 C pz + 38 -0.143761 9 H s 19 -0.141665 3 H s + 14 0.133393 2 C pz 4 0.132519 1 C py + 21 0.132698 4 H s 39 -0.132324 9 H s - Vector 15 Occ=2.000000D+00 E=-3.378614D-01 - MO Center= 1.2D-01, -7.5D-02, -3.6D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.840070D-01 + MO Center= -7.1D-01, 2.3D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.234862 2 C px 39 -0.192004 9 H s - 27 -0.179082 6 C px 14 0.177672 2 C pz - 16 0.176050 2 C px 28 0.158929 6 C py - 18 0.153883 2 C pz + 5 0.242513 1 C pz 44 -0.230914 10 C pz + 9 0.194003 1 C pz 48 -0.183791 10 C pz + 38 0.173751 9 H s 19 -0.168598 3 H s + 39 0.158254 9 H s 43 -0.154081 10 C py + 20 -0.152916 3 H s 21 0.152791 4 H s - Vector 16 Occ=2.000000D+00 E=-1.770746D-01 - MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.692884D-01 + MO Center= 5.6D-02, -4.8D-02, 5.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.426471 10 C pz 33 -0.386154 6 C pz - 44 0.339698 10 C pz 29 -0.289721 6 C pz - 18 0.198070 2 C pz 39 0.175246 9 H s - 30 0.174103 6 C s + 42 0.249440 10 C px 4 0.196776 1 C py + 46 0.196340 10 C px 51 0.175205 12 H s + 23 -0.170274 5 H s 52 0.164979 12 H s + 24 -0.161177 5 H s 8 0.154727 1 C py + 28 -0.154627 6 C py 36 -0.123372 8 H s - Vector 17 Occ=0.000000D+00 E= 1.969911D-02 - MO Center= 3.4D-01, 3.1D-01, -1.2D-01, r^2= 3.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.654744D-01 + MO Center= -9.4D-02, -2.0D-02, -1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.537128 10 C pz 18 0.533853 2 C pz - 30 0.520299 6 C s 33 -0.408915 6 C pz - 45 0.306354 10 C s 14 0.303270 2 C pz - 44 -0.298845 10 C pz 39 -0.235401 9 H s - 29 -0.232819 6 C pz 20 0.229854 3 H s + 12 0.230675 2 C px 27 -0.209828 6 C px + 3 -0.203941 1 C px 42 -0.177688 10 C px + 7 -0.156985 1 C px 46 -0.152268 10 C px + 16 0.144817 2 C px 50 0.122143 11 H s + 22 0.116026 4 H s 31 -0.115807 6 C px - Vector 18 Occ=0.000000D+00 E= 3.823236D-02 - MO Center= 3.4D-01, -2.0D-01, -7.0D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-3.339177D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.214648 9 H s 18 0.565353 2 C pz - 20 0.484631 3 H s 30 -0.486783 6 C s - 6 -0.343487 1 C s 33 0.328894 6 C pz - 15 -0.317458 2 C s 14 0.259387 2 C pz - 38 0.216889 9 H s 35 0.197729 7 H s + 13 0.227560 2 C py 43 -0.214123 10 C py + 3 -0.200992 1 C px 47 -0.167083 10 C py + 12 0.156281 2 C px 17 0.156571 2 C py + 4 -0.155095 1 C py 7 -0.154145 1 C px + 37 -0.154428 8 H s 35 0.153584 7 H s - Vector 19 Occ=0.000000D+00 E= 1.282535D-01 - MO Center= -3.1D-01, -1.2D-01, 2.7D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.413904D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.360483 1 C s 22 -0.847001 4 H s - 24 -0.847171 5 H s 52 -0.662617 12 H s - 37 -0.651965 8 H s 45 0.606227 10 C s - 30 0.530622 6 C s 47 0.502328 10 C py - 50 -0.487404 11 H s 31 0.472545 6 C px + 33 0.332035 6 C pz 29 0.305695 6 C pz + 18 0.270822 2 C pz 14 0.262769 2 C pz + 32 0.177804 6 C py 28 0.165516 6 C py + 13 0.155934 2 C py 17 0.152019 2 C py + 39 0.129260 9 H s 20 0.128366 3 H s - Vector 20 Occ=0.000000D+00 E= 1.598401D-01 - MO Center= 1.6D-01, -7.4D-01, 3.4D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.516747D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.090182 7 H s 32 0.819854 6 C py - 24 0.782611 5 H s 37 -0.785734 8 H s - 8 0.776893 1 C py 22 -0.716049 4 H s - 6 0.542814 1 C s 15 -0.384797 2 C s - 33 -0.377377 6 C pz 52 -0.308438 12 H s + 33 -0.556455 6 C pz 18 0.519064 2 C pz + 14 0.320305 2 C pz 17 0.312884 2 C py + 32 -0.302723 6 C py 39 0.299090 9 H s + 29 -0.296125 6 C pz 20 0.292992 3 H s + 22 -0.230898 4 H s 50 -0.216229 11 H s - Vector 21 Occ=0.000000D+00 E= 1.642145D-01 - MO Center= -6.8D-01, 2.6D-01, 2.6D-01, r^2= 5.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.200783D-01 + MO Center= -2.0D-01, 5.0D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.911029 4 H s 50 0.908412 11 H s - 24 -0.833355 5 H s 7 0.806184 1 C px - 52 -0.768682 12 H s 46 0.715212 10 C px - 8 -0.459780 1 C py 6 0.449721 1 C s - 16 0.369173 2 C px 30 -0.359912 6 C s + 6 1.253284 1 C s 45 1.227574 10 C s + 52 -0.694011 12 H s 24 -0.669494 5 H s + 22 -0.652235 4 H s 30 0.653928 6 C s + 50 -0.638174 11 H s 20 -0.627148 3 H s + 39 -0.610549 9 H s 37 -0.546808 8 H s - Vector 22 Occ=0.000000D+00 E= 1.763369D-01 - MO Center= -2.9D-01, -2.6D-01, -1.5D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.585584D-01 + MO Center= -1.0D-01, 2.5D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.672384 1 C s 20 -1.141222 3 H s - 30 -0.778345 6 C s 52 0.763227 12 H s - 37 0.717421 8 H s 45 -0.711644 10 C s - 24 -0.690023 5 H s 22 -0.532958 4 H s - 35 0.444785 7 H s 31 -0.391339 6 C px + 52 -0.857618 12 H s 46 0.815184 10 C px + 24 -0.717393 5 H s 50 0.712768 11 H s + 22 0.665692 4 H s 39 0.646401 9 H s + 37 -0.594886 8 H s 20 0.548026 3 H s + 8 -0.483229 1 C py 31 0.453829 6 C px - Vector 23 Occ=0.000000D+00 E= 1.981703D-01 - MO Center= 7.6D-01, -5.2D-02, 1.5D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.665513D-01 + MO Center= 4.5D-01, -5.9D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.709290 6 C s 45 -1.046984 10 C s - 37 -1.017792 8 H s 35 -0.943228 7 H s - 50 0.732972 11 H s 52 0.676302 12 H s - 15 -0.649126 2 C s 20 -0.565688 3 H s - 9 -0.485005 1 C pz 33 0.392951 6 C pz + 35 1.057610 7 H s 37 -0.838585 8 H s + 32 0.675352 6 C py 24 0.605497 5 H s + 6 0.567979 1 C s 45 -0.564249 10 C s + 8 0.544178 1 C py 22 -0.456181 4 H s + 20 -0.435673 3 H s 50 0.389677 11 H s - Vector 24 Occ=0.000000D+00 E= 2.057664D-01 - MO Center= -9.5D-01, 1.0D-01, -1.5D-01, r^2= 5.1D+00 + Vector 21 Occ=0.000000D+00 E= 1.836962D-01 + MO Center= -6.0D-01, 3.4D-02, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.337415 10 C s 20 -1.206999 3 H s - 9 -1.095822 1 C pz 50 -0.833962 11 H s - 22 0.794260 4 H s 24 0.643556 5 H s - 52 -0.624093 12 H s 15 -0.546305 2 C s - 18 0.449489 2 C pz 39 0.417003 9 H s + 6 1.690516 1 C s 45 -1.557290 10 C s + 24 -0.913764 5 H s 20 -0.804036 3 H s + 39 0.784741 9 H s 52 0.740485 12 H s + 50 0.702177 11 H s 22 -0.683399 4 H s + 37 0.310885 8 H s 7 -0.289243 1 C px - Vector 25 Occ=0.000000D+00 E= 2.395965D-01 - MO Center= -3.1D-01, 1.1D-03, 1.7D-01, r^2= 4.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.906034D-01 + MO Center= 5.8D-01, -3.2D-01, 3.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.447943 2 C s 7 -0.974965 1 C px - 6 -0.934241 1 C s 50 0.898522 11 H s - 30 -0.801281 6 C s 31 0.733172 6 C px - 45 -0.734078 10 C s 46 0.666218 10 C px - 24 0.580661 5 H s 32 -0.515895 6 C py + 30 1.459343 6 C s 37 -0.892437 8 H s + 35 -0.881940 7 H s 45 -0.841047 10 C s + 39 0.751010 9 H s 52 0.609596 12 H s + 24 0.551468 5 H s 20 0.508669 3 H s + 6 -0.502320 1 C s 22 -0.504218 4 H s - Vector 26 Occ=0.000000D+00 E= 2.431347D-01 - MO Center= 1.9D-01, -8.9D-02, 2.6D-01, r^2= 5.8D+00 + Vector 23 Occ=0.000000D+00 E= 2.000444D-01 + MO Center= -4.5D-01, -2.5D-01, 8.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.283014 2 C s 37 -0.995956 8 H s - 35 0.979382 7 H s 8 -0.928607 1 C py - 22 0.790638 4 H s 32 0.788766 6 C py - 6 -0.724308 1 C s 52 0.691270 12 H s - 50 -0.663603 11 H s 31 0.602418 6 C px + 30 1.075030 6 C s 20 -0.946857 3 H s + 22 0.902222 4 H s 9 -0.895558 1 C pz + 35 -0.685360 7 H s 50 0.669251 11 H s + 48 -0.544244 10 C pz 37 -0.529358 8 H s + 39 -0.500076 9 H s 45 -0.490495 10 C s - Vector 27 Occ=0.000000D+00 E= 3.431350D-01 - MO Center= 3.1D-01, 1.8D-01, 6.6D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.046835D-01 + MO Center= -7.1D-01, 5.6D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.291025 2 C px 46 -1.343098 10 C px - 30 -1.333199 6 C s 32 -1.174655 6 C py - 15 1.046945 2 C s 31 1.034827 6 C px - 52 1.035847 12 H s 50 -0.999809 11 H s - 6 0.933303 1 C s 7 0.842623 1 C px + 50 -1.113003 11 H s 39 1.072302 9 H s + 20 -0.873344 3 H s 48 0.844844 10 C pz + 22 0.835671 4 H s 9 -0.678849 1 C pz + 47 0.597517 10 C py 8 -0.393254 1 C py + 30 -0.257233 6 C s 35 0.217903 7 H s - Vector 28 Occ=0.000000D+00 E= 3.954436D-01 - MO Center= 1.4D-01, 9.4D-01, -3.2D-02, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 2.350254D-01 + MO Center= 2.6D-01, -4.1D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.828290 2 C py 45 -2.457799 10 C s - 47 2.362374 10 C py 15 1.607998 2 C s - 31 -1.126468 6 C px 37 0.728556 8 H s - 7 0.711555 1 C px 30 0.653256 6 C s - 52 -0.472681 12 H s 48 -0.461081 10 C pz + 52 -1.092258 12 H s 24 1.003202 5 H s + 46 0.872965 10 C px 37 0.768963 8 H s + 35 -0.689965 7 H s 8 0.638733 1 C py + 22 -0.603389 4 H s 50 0.532605 11 H s + 7 -0.469799 1 C px 32 -0.468540 6 C py - Vector 29 Occ=0.000000D+00 E= 6.453269D-01 - MO Center= -1.7D-01, -4.2D-01, 2.5D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.495763D-01 + MO Center= -2.5D-01, -9.5D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.514593 1 C py 7 0.479516 1 C px - 31 -0.461458 6 C px 47 0.433064 10 C py - 3 -0.424465 1 C px 43 -0.411199 10 C py - 27 0.395082 6 C px 21 0.367737 4 H s - 32 -0.316771 6 C py 4 0.300962 1 C py + 15 2.846728 2 C s 6 -1.151179 1 C s + 45 -1.028142 10 C s 7 -0.954463 1 C px + 47 0.907443 10 C py 30 -0.690973 6 C s + 16 -0.604879 2 C px 8 -0.561258 1 C py + 48 -0.506823 10 C pz 18 -0.340316 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.450554D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.796908 2 C py 7 1.298377 1 C px + 16 1.265770 2 C px 32 -1.148638 6 C py + 6 1.118572 1 C s 37 1.122708 8 H s + 47 1.113753 10 C py 45 -1.105107 10 C s + 35 -1.079749 7 H s 18 -0.798550 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.346621D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.865545 6 C s 16 -2.590366 2 C px + 31 -2.395368 6 C px 15 -2.320741 2 C s + 17 1.197763 2 C py 18 -1.196982 2 C pz + 32 1.191275 6 C py 33 -1.075724 6 C pz + 8 -0.855504 1 C py 46 0.811411 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492179D-01 + MO Center= -3.7D-01, 7.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.607012 10 C px 8 0.561727 1 C py + 42 0.462514 10 C px 4 -0.440580 1 C py + 9 -0.376891 1 C pz 23 0.370899 5 H s + 51 0.354210 12 H s 27 -0.315106 6 C px + 47 -0.275187 10 C py 5 0.272984 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910234D-01 + MO Center= -1.9D-01, -3.6D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996055 1 C px 3 -0.645026 1 C px + 32 -0.613438 6 C py 47 0.494083 10 C py + 16 0.461353 2 C px 46 -0.447322 10 C px + 31 -0.404949 6 C px 48 -0.375839 10 C pz + 43 -0.329270 10 C py 34 -0.312239 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.004950D-01 + MO Center= 3.0D-01, -1.6D-01, 6.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.674057 10 C py 29 -0.577563 6 C pz + 9 0.558683 1 C pz 33 0.482540 6 C pz + 14 -0.409098 2 C pz 16 -0.402499 2 C px + 43 -0.385519 10 C py 7 -0.320534 1 C px + 17 0.281475 2 C py 13 -0.277123 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.116436D-01 + MO Center= 1.1D-01, 2.0D-01, -5.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.759203 10 C py 16 -0.733407 2 C px + 15 0.681909 2 C s 48 -0.681093 10 C pz + 8 -0.606173 1 C py 7 -0.545288 1 C px + 43 -0.507730 10 C py 18 -0.456056 2 C pz + 44 0.455946 10 C pz 30 0.445147 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.674786D-01 + MO Center= -3.9D-01, 9.7D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.878633 10 C pz 9 0.870614 1 C pz + 8 0.552717 1 C py 44 0.530014 10 C pz + 5 -0.509213 1 C pz 47 -0.493869 10 C py + 38 -0.342977 9 H s 19 0.341005 3 H s + 4 -0.336214 1 C py 21 -0.305125 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.114640D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.816191 6 C pz 29 -0.718123 6 C pz + 32 0.493192 6 C py 28 -0.437769 6 C py + 17 -0.365197 2 C py 14 0.362730 2 C pz + 18 -0.354874 2 C pz 16 0.307645 2 C px + 48 -0.281515 10 C pz 9 -0.261404 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403172D-01 + MO Center= 1.3D-01, -2.0D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.035959 2 C py 47 0.785768 10 C py + 13 -0.646468 2 C py 7 0.630409 1 C px + 16 0.567101 2 C px 48 -0.497234 10 C pz + 8 0.459270 1 C py 34 0.449231 7 H s + 18 -0.438686 2 C pz 23 0.378912 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.506376D-01 + MO Center= 1.1D+00, -6.1D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.667333 8 H s 31 0.647850 6 C px + 7 0.574769 1 C px 34 -0.530081 7 H s + 12 -0.520747 2 C px 30 0.485078 6 C s + 27 -0.462082 6 C px 46 0.349278 10 C px + 16 0.341359 2 C px 33 0.301448 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.971330D-01 + MO Center= -6.9D-02, 3.4D-03, 2.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.480212 2 C px 18 1.401821 2 C pz + 30 -1.252821 6 C s 9 -1.021625 1 C pz + 46 -0.884799 10 C px 6 0.741631 1 C s + 45 0.719047 10 C s 48 -0.687354 10 C pz + 24 0.536287 5 H s 52 0.523125 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.342832D-01 + MO Center= -1.4D-01, -5.3D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.091990 1 C py 16 1.086305 2 C px + 48 0.991246 10 C pz 17 -0.978491 2 C py + 46 -0.837331 10 C px 9 0.828138 1 C pz + 30 -0.746602 6 C s 18 -0.715048 2 C pz + 47 0.714988 10 C py 50 -0.696276 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.733425D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959300 2 C px 30 -0.780921 6 C s + 18 0.554776 2 C pz 38 0.499670 9 H s + 19 0.494431 3 H s 21 0.482860 4 H s + 49 0.480922 11 H s 8 0.477959 1 C py + 46 -0.476359 10 C px 17 -0.471334 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942445D-01 + MO Center= 1.4D-01, -1.2D-01, 1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.313586 10 C px 17 -1.046586 2 C py + 8 0.896203 1 C py 16 -0.790798 2 C px + 52 -0.786864 12 H s 24 0.768701 5 H s + 9 -0.751867 1 C pz 6 -0.719283 1 C s + 35 0.715681 7 H s 37 -0.705581 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042452D+00 + MO Center= -6.2D-01, 1.9D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.730096 3 H s 18 0.691846 2 C pz + 39 0.647993 9 H s 50 -0.623934 11 H s + 19 -0.583317 3 H s 38 -0.573703 9 H s + 49 0.528030 11 H s 21 0.511307 4 H s + 22 -0.504982 4 H s 33 -0.403600 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052868D+00 + MO Center= 7.9D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.432008 6 C py 35 1.285589 7 H s + 37 -1.229651 8 H s 31 0.858803 6 C px + 46 -0.775462 10 C px 28 -0.715127 6 C py + 22 0.641343 4 H s 8 -0.585614 1 C py + 33 -0.577093 6 C pz 52 0.525139 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078019D+00 + MO Center= -8.9D-01, 2.8D-01, -6.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.025449 3 H s 39 -1.028830 9 H s + 50 0.874766 11 H s 22 -0.855680 4 H s + 38 0.646886 9 H s 19 -0.625806 3 H s + 9 0.579933 1 C pz 48 -0.537359 10 C pz + 49 -0.510999 11 H s 21 0.501752 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088213D+00 + MO Center= -1.9D-01, -2.3D-01, 1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.831788 5 H s 51 -0.688704 12 H s + 24 -0.650570 5 H s 32 -0.616209 6 C py + 31 -0.489300 6 C px 52 0.477552 12 H s + 17 -0.472662 2 C py 46 0.456998 10 C px + 7 -0.418109 1 C px 16 -0.418617 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111360D+00 + MO Center= 4.1D-01, -8.3D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936673 12 H s 24 0.906783 5 H s + 51 -0.806369 12 H s 23 -0.687764 5 H s + 31 0.688776 6 C px 37 -0.672487 8 H s + 35 -0.609975 7 H s 27 -0.421154 6 C px + 30 0.390709 6 C s 6 -0.383795 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147648D+00 + MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.868240 12 H s 47 0.802943 10 C py + 8 0.793018 1 C py 24 0.739307 5 H s + 46 0.624339 10 C px 45 0.589146 10 C s + 6 -0.536842 1 C s 50 -0.531480 11 H s + 21 -0.506345 4 H s 49 0.504410 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167715D+00 + MO Center= 1.9D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.737287 2 C px 30 -1.660435 6 C s + 31 1.381557 6 C px 17 -1.362183 2 C py + 18 1.292731 2 C pz 15 0.715316 2 C s + 35 -0.706070 7 H s 37 -0.702629 8 H s + 6 0.692832 1 C s 45 0.692239 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424582D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296131 6 C s 26 -1.250573 6 C s + 11 -0.929791 2 C s 15 0.902322 2 C s + 16 -0.813389 2 C px 37 -0.618981 8 H s + 35 -0.592742 7 H s 41 -0.544106 10 C s + 2 -0.539002 1 C s 45 0.533495 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.508905D+00 + MO Center= 6.3D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079564 2 C py 32 -2.218288 6 C py + 16 2.196766 2 C px 45 -1.456653 10 C s + 31 -1.384581 6 C px 6 1.328545 1 C s + 18 -1.333960 2 C pz 33 0.989256 6 C pz + 7 0.849769 1 C px 35 -0.776602 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742863D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.711495 6 C s 6 -1.990420 1 C s + 45 -1.838061 10 C s 15 -1.778110 2 C s + 16 -1.765479 2 C px 26 -1.306292 6 C s + 41 0.968123 10 C s 2 0.925165 1 C s + 31 -0.883579 6 C px 11 0.713092 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910331D+00 + MO Center= 5.0D-02, -6.5D-02, 2.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938388 2 C s 45 -2.773826 10 C s + 6 -2.587765 1 C s 30 -2.181037 6 C s + 11 -1.626887 2 C s 41 0.982646 10 C s + 2 0.919074 1 C s 7 -0.595817 1 C px + 31 0.562733 6 C px 52 0.496131 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034167D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.119276 1 C s 45 -3.935483 10 C s + 17 2.166162 2 C py 16 1.607215 2 C px + 2 -1.523867 1 C s 41 1.462303 10 C s + 18 -0.939268 2 C pz 32 -0.859111 6 C py + 7 0.758478 1 C px 47 0.698395 10 C py center of mass -------------- - x = -0.00853772 y = 0.06499227 z = 0.09911383 + x = 0.16051952 y = -0.23389829 z = 0.09578749 moments of inertia (a.u.) ------------------ - 196.728111247814 -10.633374664869 7.111234953817 - -10.633374664869 212.644726856617 18.591232203680 - 7.111234953817 18.591232203680 382.356791921425 + 214.723130615254 -22.128881112651 -23.272234150462 + -22.128881112651 251.463367395580 78.536343704794 + -23.272234150462 78.536343704794 341.847245066096 Multipole analysis of the density --------------------------------- @@ -92314,19 +160790,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.255797 0.277910 0.277910 -0.811617 - 1 0 1 0 -0.230205 -0.776457 -0.776457 1.322709 - 1 0 0 1 -0.038994 -1.399904 -1.399904 2.760815 + 1 1 0 0 -0.156480 -2.079372 -2.079372 4.002264 + 1 0 1 0 0.055190 3.508635 3.508635 -6.962080 + 1 0 0 1 -0.122865 -1.198725 -1.198725 2.274586 - 2 2 0 0 -19.299198 -74.240486 -74.240486 129.181774 - 2 1 1 0 0.749000 -3.641069 -3.641069 8.031137 - 2 1 0 1 0.205365 2.319017 2.319017 -4.432669 - 2 0 2 0 -20.407682 -68.736256 -68.736256 117.064830 - 2 0 1 1 -0.686400 5.586386 5.586386 -11.859171 - 2 0 0 2 -21.110414 -16.897196 -16.897196 12.683978 + 2 2 0 0 -19.091087 -71.255342 -71.255342 123.419598 + 2 1 1 0 0.247529 -6.810648 -6.810648 13.868825 + 2 1 0 1 0.139420 -7.053433 -7.053433 14.246286 + 2 0 2 0 -19.362328 -60.829859 -60.829859 102.297390 + 2 0 1 1 -0.788457 24.642409 24.642409 -50.073275 + 2 0 0 2 -20.451006 -31.832638 -31.832638 43.214270 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -92347,27 +160884,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.437920 -1.304242 0.293280 0.001559 -0.003913 -0.003486 - 2 C 0.021840 0.215962 0.265368 0.012570 -0.020269 -0.008723 - 3 H -2.990321 -1.924926 -1.616501 -0.003506 -0.002394 -0.003079 - 4 H -3.935664 -0.100311 1.033496 0.004103 0.001108 -0.001376 - 5 H -2.260991 -3.006468 1.462080 -0.000283 -0.003067 -0.001246 - 6 C 2.372321 -1.281837 0.117294 0.004835 -0.005852 0.023735 - 7 H 2.389192 -3.128814 1.101466 0.003914 -0.005877 0.022617 - 8 H 4.117198 -0.205088 0.301944 0.002770 0.000419 -0.000853 - 9 H 1.121683 -0.179853 -2.037969 -0.043656 0.056801 -0.009833 - 10 C 0.100759 2.758250 -0.209936 0.006509 -0.006257 -0.026043 - 11 H -1.550412 3.898549 0.063452 0.006093 -0.006302 0.008524 - 12 H 1.955700 3.640821 -0.343193 0.005092 -0.004396 -0.000238 + 1 C -2.255992 -1.553126 0.368490 -0.000103 0.000452 0.000372 + 2 C 0.311947 -0.297856 0.233149 -0.000825 0.000122 0.001116 + 3 H -2.875393 -2.032373 -1.552380 0.001419 0.001050 0.000402 + 4 H -3.677269 -0.266016 1.160367 -0.000729 -0.000037 -0.000871 + 5 H -2.210268 -3.282249 1.497737 -0.000119 0.000250 -0.000387 + 6 C 2.413809 -1.315713 1.186504 -0.000751 0.000131 0.001005 + 7 H 2.441284 -3.124328 2.158941 0.001993 -0.001343 -0.000540 + 8 H 4.226308 -0.383601 0.947230 -0.000504 0.000105 -0.001358 + 9 H -0.079976 1.733978 -3.256430 0.000400 -0.000820 0.000876 + 10 C 0.364357 2.142617 -1.271146 -0.000315 -0.000344 0.000580 + 11 H -1.049444 3.497249 -0.591161 0.000533 0.000638 -0.001282 + 12 H 2.222299 3.039730 -1.191703 -0.000999 -0.000204 0.000088 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 5 energy= -156.232645 + string: finished bead 5 energy= -156.372653 string: running bead 6 NWChem DFT Module @@ -92377,6 +160914,16 @@ string: finished bead 5 energy= -156.232645 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -92393,9 +160940,9 @@ string: finished bead 5 energy= -156.232645 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -92424,7 +160971,7 @@ string: finished bead 5 energy= -156.232645 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -92436,314 +160983,573 @@ string: finished bead 5 energy= -156.232645 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 660.1 - Time prior to 1st pass: 660.1 + Time after variat. SCF: 109.0 + Time prior to 1st pass: 109.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.820D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2301001163 -2.76D+02 8.57D-04 6.85D-04 661.1 - d= 0,ls=0.0,diis 2 -156.2302743110 -1.74D-04 2.53D-04 3.09D-05 661.3 - d= 0,ls=0.0,diis 3 -156.2302697067 4.60D-06 1.67D-04 7.29D-05 661.6 - d= 0,ls=0.0,diis 4 -156.2302793975 -9.69D-06 4.37D-05 5.09D-06 661.9 - d= 0,ls=0.0,diis 5 -156.2302801168 -7.19D-07 1.35D-05 3.35D-07 662.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2302801639 -4.71D-08 3.04D-06 1.58D-08 662.5 - d= 0,ls=0.0,diis 7 -156.2302801663 -2.44D-09 8.95D-07 7.01D-10 662.8 + d= 0,ls=0.0,diis 1 -156.3728338841 -2.76D+02 1.63D-04 7.27D-05 109.0 + d= 0,ls=0.0,diis 2 -156.3728445000 -1.06D-05 8.25D-05 9.72D-06 109.0 + d= 0,ls=0.0,diis 3 -156.3728451656 -6.66D-07 3.77D-05 4.62D-06 109.1 + d= 0,ls=0.0,diis 4 -156.3728457747 -6.09D-07 3.01D-06 1.70D-08 109.1 - Total DFT energy = -156.230280166340 - One electron energy = -446.050493592626 - Coulomb energy = 194.175093464637 - Exchange-Corr. energy = -24.524316109909 - Nuclear repulsion energy = 120.169436071558 + Total DFT energy = -156.372845774680 + One electron energy = -444.631253553884 + Coulomb energy = 193.581382570355 + Exchange-Corr. energy = -24.590144614227 + Nuclear repulsion energy = 119.267169823075 - Numeric. integr. density = 31.999977628512 + Numeric. integr. density = 31.999993546976 - Total iterative time = 2.7s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009167D+01 - MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013012D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985557 6 C s + 10 0.985532 2 C s 11 0.109955 2 C s + 15 -0.094808 2 C s 30 0.032904 6 C s - Vector 5 Occ=2.000000D+00 E=-8.429145D-01 - MO Center= 1.1D-01, 9.2D-02, -5.2D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011290D+01 + MO Center= -9.5D-01, -4.8D-01, 3.9D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.451897 2 C s 45 0.186464 10 C s - 10 -0.173623 2 C s 6 0.167552 1 C s - 11 0.163780 2 C s + 1 0.894749 1 C s 40 -0.415444 10 C s + 2 0.103093 1 C s 6 -0.089258 1 C s + 41 -0.049462 10 C s 45 0.046937 10 C s - Vector 6 Occ=2.000000D+00 E=-7.031512D-01 - MO Center= -8.4D-01, -4.1D-01, 9.9D-02, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011223D+01 + MO Center= -5.2D-02, 7.9D-01, -5.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574484 1 C s 45 -0.201167 10 C s - 1 -0.188799 1 C s 2 0.179044 1 C s + 40 0.894225 10 C s 1 0.414359 1 C s + 41 0.101047 10 C s 45 -0.081892 10 C s + 2 0.045239 1 C s 6 -0.032807 1 C s + 10 0.025672 2 C s - Vector 7 Occ=2.000000D+00 E=-6.661327D-01 - MO Center= 5.6D-01, 1.9D-01, 8.7D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010187D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413159 6 C s 45 -0.401687 10 C s - 13 -0.175321 2 C py 26 0.162468 6 C s - 25 -0.158407 6 C s + 25 0.985072 6 C s 26 0.106412 6 C s + 30 -0.080812 6 C s 15 0.025098 2 C s - Vector 8 Occ=2.000000D+00 E=-5.313722D-01 - MO Center= 3.2D-01, 4.0D-01, 3.7D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.029987D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.457105 2 C s 45 -0.332364 10 C s - 30 -0.299749 6 C s 43 -0.183980 10 C py - 6 -0.162316 1 C s + 15 0.333226 2 C s 6 0.241074 1 C s + 45 0.238916 10 C s 30 0.197998 6 C s + 11 0.171573 2 C s 10 -0.161959 2 C s + 26 0.112982 6 C s 25 -0.102331 6 C s + 1 -0.099852 1 C s 40 -0.100089 10 C s - Vector 9 Occ=2.000000D+00 E=-4.760926D-01 - MO Center= -2.0D-01, -2.4D-02, -2.0D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.902117D-01 + MO Center= -5.0D-01, 4.0D-02, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.188134 1 C px 15 0.172284 2 C s + 6 0.483512 1 C s 45 -0.438094 10 C s + 1 -0.158493 1 C s 2 0.149901 1 C s + 40 0.143457 10 C s 41 -0.135333 10 C s + 13 -0.102919 2 C py 23 0.096354 5 H s + 12 -0.090370 2 C px 19 0.089799 3 H s - Vector 10 Occ=2.000000D+00 E=-4.489906D-01 - MO Center= 5.7D-02, -5.8D-02, 1.6D-01, r^2= 3.6D+00 + Vector 7 Occ=2.000000D+00 E=-6.787198D-01 + MO Center= 4.5D-01, -1.8D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221018 1 C py 27 0.199036 6 C px - 30 0.188407 6 C s 42 -0.167351 10 C px - 8 0.156504 1 C py 12 -0.151550 2 C px + 30 0.416151 6 C s 45 -0.327740 10 C s + 6 -0.252483 1 C s 26 0.172670 6 C s + 25 -0.163744 6 C s 12 0.156325 2 C px + 40 0.106973 10 C s 41 -0.102634 10 C s + 34 0.095207 7 H s 36 0.093942 8 H s - Vector 11 Occ=2.000000D+00 E=-4.313021D-01 - MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.208238D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.258063 1 C pz 9 0.204560 1 C pz - 28 0.180532 6 C py 19 -0.154894 3 H s + 15 0.463654 2 C s 30 -0.283013 6 C s + 6 -0.188631 1 C s 45 -0.183930 10 C s + 27 -0.178299 6 C px 3 0.140556 1 C px + 43 -0.139737 10 C py 11 0.138733 2 C s + 10 -0.134458 2 C s 34 -0.127998 7 H s - Vector 12 Occ=2.000000D+00 E=-3.844359D-01 - MO Center= -2.9D-01, -4.3D-01, 1.2D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513219D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.196263 1 C pz 23 0.174717 5 H s - 28 -0.174887 6 C py 27 0.172580 6 C px - 24 0.171116 5 H s 9 0.159567 1 C pz - 12 -0.159910 2 C px 43 -0.157500 10 C py + 28 0.220254 6 C py 3 -0.175247 1 C px + 13 0.156213 2 C py 34 -0.149426 7 H s + 32 0.142246 6 C py 36 0.136770 8 H s + 27 0.129885 6 C px 12 0.127310 2 C px + 42 0.127191 10 C px 35 -0.120281 7 H s - Vector 13 Occ=2.000000D+00 E=-3.760288D-01 - MO Center= 1.3D-01, 5.7D-02, 1.6D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.439628D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.225696 10 C px 28 -0.204376 6 C py - 4 0.193192 1 C py 46 0.168956 10 C px - 8 0.153427 1 C py 32 -0.152856 6 C py - 36 -0.152891 8 H s + 4 0.198154 1 C py 27 0.191962 6 C px + 12 -0.182617 2 C px 42 -0.180684 10 C px + 23 -0.155650 5 H s 51 -0.145174 12 H s + 8 0.142006 1 C py 46 -0.132842 10 C px + 30 0.124208 6 C s 43 -0.121864 10 C py - Vector 14 Occ=2.000000D+00 E=-3.596576D-01 - MO Center= -4.2D-02, 2.7D-01, 5.1D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.299593D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.229040 2 C px 3 0.222436 1 C px - 42 0.204491 10 C px 7 0.177258 1 C px - 27 0.174200 6 C px 52 0.165424 12 H s - 46 0.162032 10 C px 51 0.151294 12 H s + 5 0.210163 1 C pz 44 0.209118 10 C pz + 9 0.154311 1 C pz 48 0.154598 10 C pz + 38 -0.142098 9 H s 19 -0.140985 3 H s + 14 0.133857 2 C pz 21 0.133729 4 H s + 4 0.131317 1 C py 20 -0.130621 3 H s - Vector 15 Occ=2.000000D+00 E=-3.390057D-01 - MO Center= -8.1D-03, 1.4D-01, -7.0D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.840080D-01 + MO Center= -7.2D-01, 2.4D-01, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.256251 2 C py 43 -0.201353 10 C py - 17 0.192147 2 C py 39 -0.191922 9 H s - 44 0.172258 10 C pz 29 0.150312 6 C pz + 5 0.240965 1 C pz 44 -0.232848 10 C pz + 9 0.192763 1 C pz 48 -0.185589 10 C pz + 38 0.171787 9 H s 19 -0.166821 3 H s + 39 0.156495 9 H s 21 0.154906 4 H s + 20 -0.151289 3 H s 43 -0.151152 10 C py - Vector 16 Occ=2.000000D+00 E=-1.750290D-01 - MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.692808D-01 + MO Center= 6.6D-02, -5.1D-02, 4.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.418788 6 C pz 48 -0.398008 10 C pz - 29 0.326289 6 C pz 44 -0.309334 10 C pz - 18 0.212898 2 C pz 45 0.172744 10 C s - 39 0.170089 9 H s 14 0.154934 2 C pz + 42 0.249732 10 C px 46 0.196649 10 C px + 4 0.195629 1 C py 51 0.176224 12 H s + 23 -0.170228 5 H s 52 0.165971 12 H s + 24 -0.161067 5 H s 28 -0.155457 6 C py + 8 0.153877 1 C py 5 -0.123996 1 C pz - Vector 17 Occ=0.000000D+00 E= 1.779145D-02 - MO Center= 4.5D-01, 1.8D-01, -1.4D-01, r^2= 3.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.653972D-01 + MO Center= -9.7D-02, -3.4D-02, -1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.544112 10 C s 33 -0.519461 6 C pz - 18 0.478145 2 C pz 48 -0.436269 10 C pz - 30 0.315713 6 C s 39 -0.316637 9 H s - 29 -0.293558 6 C pz 14 0.277801 2 C pz - 44 -0.247953 10 C pz 50 -0.234258 11 H s + 12 0.229961 2 C px 27 -0.209496 6 C px + 3 -0.204295 1 C px 42 -0.176446 10 C px + 7 -0.157379 1 C px 46 -0.151323 10 C px + 16 0.144529 2 C px 50 0.119133 11 H s + 31 -0.115555 6 C px 22 0.114798 4 H s - Vector 18 Occ=0.000000D+00 E= 3.761236D-02 - MO Center= 8.8D-02, 1.7D-01, -7.2D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-3.340002D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.198348 9 H s 18 0.619849 2 C pz - 20 0.502122 3 H s 45 -0.425045 10 C s - 6 -0.337088 1 C s 15 -0.331031 2 C s - 14 0.285304 2 C pz 48 0.278030 10 C pz - 38 0.208942 9 H s 9 0.190632 1 C pz + 13 0.227300 2 C py 43 -0.215889 10 C py + 3 -0.202142 1 C px 47 -0.168582 10 C py + 12 0.156874 2 C px 17 0.156445 2 C py + 7 -0.155015 1 C px 4 -0.153717 1 C py + 37 -0.154360 8 H s 35 0.153443 7 H s - Vector 19 Occ=0.000000D+00 E= 1.280179D-01 - MO Center= -3.2D-01, -1.2D-01, 2.8D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.414763D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.361571 1 C s 22 -0.848706 4 H s - 24 -0.851239 5 H s 37 -0.658349 8 H s - 52 -0.647614 12 H s 30 0.603354 6 C s - 45 0.539638 10 C s 47 0.534822 10 C py - 35 -0.487279 7 H s 50 -0.483821 11 H s + 33 0.330205 6 C pz 29 0.304158 6 C pz + 18 0.269459 2 C pz 14 0.262638 2 C pz + 32 0.180027 6 C py 28 0.167216 6 C py + 13 0.156148 2 C py 17 0.153100 2 C py + 39 0.128469 9 H s 20 0.127803 3 H s - Vector 20 Occ=0.000000D+00 E= 1.602156D-01 - MO Center= -6.1D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.528420D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.075910 11 H s 46 0.852590 10 C px - 22 0.802112 4 H s 52 -0.786600 12 H s - 24 -0.735776 5 H s 7 0.694537 1 C px - 6 0.543931 1 C s 8 -0.470884 1 C py - 15 -0.393282 2 C s 37 -0.297998 8 H s + 33 -0.554441 6 C pz 18 0.520059 2 C pz + 14 0.319930 2 C pz 17 0.312687 2 C py + 32 -0.306041 6 C py 29 -0.295647 6 C pz + 39 0.291837 9 H s 20 0.286318 3 H s + 22 -0.237503 4 H s 50 -0.225422 11 H s - Vector 21 Occ=0.000000D+00 E= 1.640857D-01 - MO Center= -1.7D-01, -6.1D-01, 3.9D-01, r^2= 5.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.200371D-01 + MO Center= -2.0D-01, 4.3D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.920407 7 H s 8 0.900717 1 C py - 24 0.888095 5 H s 22 -0.834562 4 H s - 37 -0.758229 8 H s 32 0.681135 6 C py - 6 0.495749 1 C s 15 -0.355502 2 C s - 45 -0.356232 10 C s 50 0.330641 11 H s + 6 1.250222 1 C s 45 1.228375 10 C s + 52 -0.695021 12 H s 24 -0.672532 5 H s + 30 0.657283 6 C s 22 -0.646939 4 H s + 50 -0.634388 11 H s 20 -0.626956 3 H s + 39 -0.612246 9 H s 37 -0.545100 8 H s - Vector 22 Occ=0.000000D+00 E= 1.763438D-01 - MO Center= -3.3D-01, -1.4D-01, -1.6D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.583533D-01 + MO Center= -1.2D-01, 2.3D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.669194 1 C s 20 -1.142406 3 H s - 37 0.779971 8 H s 45 -0.763479 10 C s - 30 -0.721003 6 C s 52 0.716286 12 H s - 22 -0.670089 4 H s 24 -0.549063 5 H s - 31 -0.440639 6 C px 50 0.434717 11 H s + 52 -0.848702 12 H s 46 0.815414 10 C px + 24 -0.721481 5 H s 50 0.705850 11 H s + 22 0.657699 4 H s 39 0.656391 9 H s + 37 -0.584186 8 H s 20 0.566824 3 H s + 8 -0.487360 1 C py 31 0.450436 6 C px - Vector 23 Occ=0.000000D+00 E= 1.986402D-01 - MO Center= 3.6D-01, 7.4D-01, 4.9D-02, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.664193D-01 + MO Center= 4.7D-01, -5.8D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.725078 10 C s 30 -1.074096 6 C s - 52 -1.023921 12 H s 50 -0.955585 11 H s - 35 0.741112 7 H s 37 0.693909 8 H s - 15 -0.617883 2 C s 20 -0.532043 3 H s - 9 -0.486902 1 C pz 17 -0.414518 2 C py + 35 1.047336 7 H s 37 -0.853467 8 H s + 32 0.673038 6 C py 24 0.600584 5 H s + 6 0.563453 1 C s 45 -0.561673 10 C s + 8 0.542061 1 C py 22 -0.446964 4 H s + 20 -0.433615 3 H s 50 0.375842 11 H s - Vector 24 Occ=0.000000D+00 E= 2.055290D-01 - MO Center= -4.3D-01, -8.7D-01, -1.7D-02, r^2= 5.0D+00 + Vector 21 Occ=0.000000D+00 E= 1.836606D-01 + MO Center= -6.0D-01, 5.9D-02, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.318074 6 C s 20 -1.220840 3 H s - 9 -1.119342 1 C pz 35 -0.820040 7 H s - 24 0.803618 5 H s 22 0.641640 4 H s - 37 -0.605025 8 H s 15 -0.574699 2 C s - 39 0.431325 9 H s 18 0.418295 2 C pz + 6 1.686196 1 C s 45 -1.570098 10 C s + 24 -0.901717 5 H s 20 -0.790047 3 H s + 39 0.782026 9 H s 52 0.750757 12 H s + 50 0.709339 11 H s 22 -0.702759 4 H s + 37 0.299119 8 H s 7 -0.295209 1 C px - Vector 25 Occ=0.000000D+00 E= 2.391032D-01 - MO Center= -2.2D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 + Vector 22 Occ=0.000000D+00 E= 1.915879D-01 + MO Center= 6.3D-01, -3.7D-01, 9.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.501643 2 C s 6 -0.966967 1 C s - 35 0.865802 7 H s 47 0.851633 10 C py - 45 -0.802877 10 C s 8 -0.798741 1 C py - 30 -0.743036 6 C s 7 -0.648256 1 C px - 31 0.601877 6 C px 22 0.552897 4 H s + 30 1.513849 6 C s 35 -0.916553 7 H s + 37 -0.907696 8 H s 45 -0.829865 10 C s + 39 0.700699 9 H s 52 0.624308 12 H s + 24 0.578113 5 H s 6 -0.543319 1 C s + 20 0.492592 3 H s 22 -0.470902 4 H s - Vector 26 Occ=0.000000D+00 E= 2.436998D-01 - MO Center= 2.0D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 1.993880D-01 + MO Center= -4.4D-01, -1.3D-01, 3.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.171714 2 C s 46 1.024001 10 C px - 50 1.008115 11 H s 52 -1.006214 12 H s - 7 -0.851805 1 C px 24 0.781849 5 H s - 37 0.712791 8 H s 35 -0.700559 7 H s - 6 -0.663246 1 C s 32 -0.655893 6 C py + 30 1.021174 6 C s 20 -0.914250 3 H s + 22 0.887227 4 H s 9 -0.870827 1 C pz + 50 0.741343 11 H s 35 -0.647777 7 H s + 48 -0.607319 10 C pz 39 -0.581217 9 H s + 37 -0.512111 8 H s 45 -0.473117 10 C s - Vector 27 Occ=0.000000D+00 E= 3.435473D-01 - MO Center= 3.0D-01, 2.2D-01, 6.2D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.045228D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.722028 2 C py 16 1.514252 2 C px - 47 1.469092 10 C py 32 -1.424012 6 C py - 45 -1.335159 10 C s 7 1.133264 1 C px - 15 1.082757 2 C s 37 1.021369 8 H s - 35 -0.994073 7 H s 6 0.929621 1 C s + 50 -1.083369 11 H s 39 1.053421 9 H s + 20 -0.913247 3 H s 22 0.882873 4 H s + 48 0.831451 10 C pz 9 -0.717119 1 C pz + 47 0.569759 10 C py 8 -0.417911 1 C py + 44 0.213531 10 C pz 46 -0.201752 10 C px - Vector 28 Occ=0.000000D+00 E= 3.949926D-01 - MO Center= 8.5D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 2.351792D-01 + MO Center= 2.6D-01, -6.4D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.415020 6 C s 16 2.252184 2 C px - 31 2.190198 6 C px 17 -1.737664 2 C py - 15 1.544267 2 C s 32 -0.986076 6 C py - 47 -0.844282 10 C py 8 0.826304 1 C py - 46 -0.796512 10 C px 52 0.738592 12 H s + 52 -1.091188 12 H s 24 1.010763 5 H s + 46 0.878238 10 C px 37 0.770200 8 H s + 35 -0.693812 7 H s 8 0.625398 1 C py + 22 -0.580518 4 H s 50 0.524515 11 H s + 7 -0.485287 1 C px 32 -0.472789 6 C py - Vector 29 Occ=0.000000D+00 E= 6.452491D-01 - MO Center= -4.5D-01, 7.3D-02, -4.9D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.493946D-01 + MO Center= -2.5D-01, -4.8D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.622802 1 C py 46 -0.519150 10 C px - 4 -0.482530 1 C py 31 0.410041 6 C px - 42 0.399159 10 C px 27 -0.375581 6 C px - 23 0.370661 5 H s 9 -0.343285 1 C pz - 39 0.289802 9 H s 49 -0.267442 11 H s + 15 2.847152 2 C s 6 -1.146384 1 C s + 45 -1.037301 10 C s 7 -0.943914 1 C px + 47 0.913135 10 C py 30 -0.685896 6 C s + 16 -0.605831 2 C px 8 -0.572438 1 C py + 48 -0.511294 10 C pz 18 -0.330629 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449565D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.799375 2 C py 7 1.299972 1 C px + 16 1.265541 2 C px 32 -1.147472 6 C py + 6 1.120677 1 C s 37 1.119536 8 H s + 47 1.113295 10 C py 45 -1.106782 10 C s + 35 -1.082694 7 H s 18 -0.798957 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.352438D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862085 6 C s 16 -2.582100 2 C px + 31 -2.392985 6 C px 15 -2.322022 2 C s + 18 -1.208173 2 C pz 17 1.197367 2 C py + 32 1.179665 6 C py 33 -1.096305 6 C pz + 8 -0.853029 1 C py 46 0.812383 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.491048D-01 + MO Center= -3.7D-01, 7.9D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.612991 10 C px 8 0.566329 1 C py + 42 0.465464 10 C px 4 -0.443132 1 C py + 9 -0.373634 1 C pz 23 0.369731 5 H s + 51 0.355594 12 H s 27 -0.310633 6 C px + 5 0.272172 1 C pz 47 -0.270752 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.913771D-01 + MO Center= -1.6D-01, -3.2D-01, 8.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.978938 1 C px 3 -0.632597 1 C px + 32 -0.610790 6 C py 47 0.524170 10 C py + 46 -0.438361 10 C px 16 0.432593 2 C px + 31 -0.407637 6 C px 48 -0.384792 10 C pz + 43 -0.347848 10 C py 34 -0.313226 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.009937D-01 + MO Center= 3.1D-01, -2.0D-01, 9.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.610517 10 C py 29 -0.577873 6 C pz + 9 0.553136 1 C pz 33 0.483774 6 C pz + 14 -0.424643 2 C pz 16 -0.354179 2 C px + 43 -0.347759 10 C py 7 -0.312326 1 C px + 48 0.296037 10 C pz 13 -0.283295 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110718D-01 + MO Center= 7.8D-02, 2.0D-01, -7.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.789208 10 C py 16 0.768323 2 C px + 15 -0.695737 2 C s 48 0.660873 10 C pz + 8 0.605827 1 C py 7 0.582056 1 C px + 43 0.523467 10 C py 18 0.463130 2 C pz + 30 -0.463455 6 C s 3 -0.445128 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.675182D-01 + MO Center= -3.8D-01, 8.9D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.877010 1 C pz 48 -0.877803 10 C pz + 8 0.547102 1 C py 44 0.525766 10 C pz + 5 -0.512133 1 C pz 47 -0.499129 10 C py + 19 0.337767 3 H s 38 -0.338243 9 H s + 4 -0.330458 1 C py 21 -0.309363 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119687D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.822564 6 C pz 29 -0.720449 6 C pz + 32 0.494181 6 C py 28 -0.436166 6 C py + 18 -0.389905 2 C pz 14 0.378065 2 C pz + 17 -0.352442 2 C py 16 0.270266 2 C px + 48 -0.259781 10 C pz 13 0.256809 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.407672D-01 + MO Center= 1.1D-01, -1.9D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036435 2 C py 47 0.792113 10 C py + 13 -0.644625 2 C py 7 0.636851 1 C px + 16 0.578161 2 C px 48 -0.489706 10 C pz + 8 0.466234 1 C py 18 -0.447216 2 C pz + 34 0.437541 7 H s 23 0.381528 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.502815D-01 + MO Center= 1.1D+00, -6.3D-01, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670546 8 H s 31 0.652233 6 C px + 7 0.564104 1 C px 34 -0.539177 7 H s + 12 -0.513687 2 C px 30 0.487860 6 C s + 27 -0.464454 6 C px 46 0.347272 10 C px + 16 0.328402 2 C px 33 0.300070 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.985183D-01 + MO Center= -8.0D-02, 9.2D-03, 1.6D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.576881 2 C px 18 1.331094 2 C pz + 30 -1.325805 6 C s 9 -0.972444 1 C pz + 46 -0.957753 10 C px 6 0.769147 1 C s + 45 0.739970 10 C s 48 -0.632859 10 C pz + 8 0.580504 1 C py 24 0.558619 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.326993D-01 + MO Center= -1.3D-01, -1.2D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.050634 10 C pz 8 1.039446 1 C py + 16 0.960623 2 C px 17 -0.954404 2 C py + 9 0.910547 1 C pz 18 -0.824889 2 C pz + 46 -0.750405 10 C px 47 0.727764 10 C py + 50 -0.674106 11 H s 22 -0.663397 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.731809D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957850 2 C px 30 -0.776646 6 C s + 18 0.538850 2 C pz 38 0.499479 9 H s + 19 0.493336 3 H s 21 0.484305 4 H s + 49 0.483676 11 H s 46 -0.480652 10 C px + 8 0.473200 1 C py 17 -0.471502 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.939741D-01 + MO Center= 1.3D-01, -1.2D-01, 2.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315445 10 C px 17 -1.048137 2 C py + 8 0.907663 1 C py 16 -0.781609 2 C px + 52 -0.780537 12 H s 24 0.768646 5 H s + 9 -0.740011 1 C pz 6 -0.716651 1 C s + 35 0.714247 7 H s 37 -0.706113 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042868D+00 + MO Center= -6.7D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.723153 3 H s 18 0.690426 2 C pz + 39 0.645995 9 H s 50 -0.628404 11 H s + 19 -0.585088 3 H s 38 -0.572621 9 H s + 22 -0.542576 4 H s 49 0.535916 11 H s + 21 0.527007 4 H s 14 -0.384245 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052763D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.444954 6 C py 35 1.297217 7 H s + 37 -1.251661 8 H s 31 0.888682 6 C px + 46 -0.774448 10 C px 28 -0.720898 6 C py + 22 0.595925 4 H s 33 -0.594383 6 C pz + 8 -0.582924 1 C py 24 -0.513820 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077926D+00 + MO Center= -9.2D-01, 3.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.016908 3 H s 39 -1.019972 9 H s + 50 0.894691 11 H s 22 -0.877324 4 H s + 38 0.637858 9 H s 19 -0.620130 3 H s + 9 0.584941 1 C pz 48 -0.550151 10 C pz + 49 -0.528328 11 H s 21 0.518127 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087667D+00 + MO Center= -1.6D-01, -1.9D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.820806 5 H s 51 -0.710823 12 H s + 24 -0.640982 5 H s 32 -0.601464 6 C py + 52 0.507770 12 H s 17 -0.482355 2 C py + 31 -0.468853 6 C px 46 0.448342 10 C px + 16 -0.417310 2 C px 7 -0.407852 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110930D+00 + MO Center= 3.9D-01, -1.2D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.940506 12 H s 24 0.918189 5 H s + 51 -0.797960 12 H s 23 -0.706547 5 H s + 31 0.688307 6 C px 37 -0.668863 8 H s + 35 -0.605134 7 H s 27 -0.420404 6 C px + 30 0.385562 6 C s 6 -0.369300 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147156D+00 + MO Center= -6.6D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.864545 12 H s 8 0.797541 1 C py + 47 0.786190 10 C py 24 0.748806 5 H s + 46 0.632682 10 C px 45 0.586943 10 C s + 6 -0.540301 1 C s 50 -0.516231 11 H s + 21 -0.503141 4 H s 49 0.499894 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167513D+00 + MO Center= 2.1D-01, -1.9D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738537 2 C px 30 -1.658614 6 C s + 31 1.385440 6 C px 17 -1.354763 2 C py + 18 1.307977 2 C pz 15 0.715268 2 C s + 35 -0.711995 7 H s 37 -0.710012 8 H s + 6 0.692250 1 C s 45 0.691446 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424151D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.294316 6 C s 26 -1.249481 6 C s + 11 -0.930527 2 C s 15 0.903380 2 C s + 16 -0.811217 2 C px 37 -0.616577 8 H s + 35 -0.593864 7 H s 41 -0.543900 10 C s + 2 -0.539469 1 C s 45 0.529265 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510224D+00 + MO Center= 6.3D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.083243 2 C py 32 -2.211113 6 C py + 16 2.193487 2 C px 45 -1.440084 10 C s + 31 -1.400360 6 C px 6 1.334115 1 C s + 18 -1.340273 2 C pz 33 0.986759 6 C pz + 7 0.856446 1 C px 35 -0.770584 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742302D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716874 6 C s 6 -1.974691 1 C s + 45 -1.848259 10 C s 15 -1.781431 2 C s + 16 -1.748139 2 C px 26 -1.308354 6 C s + 41 0.964865 10 C s 2 0.925659 1 C s + 31 -0.895184 6 C px 11 0.714481 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911049D+00 + MO Center= 4.7D-02, -7.3D-02, 2.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938897 2 C s 45 -2.757974 10 C s + 6 -2.607682 1 C s 30 -2.181641 6 C s + 11 -1.625445 2 C s 41 0.977631 10 C s + 2 0.928128 1 C s 7 -0.599094 1 C px + 31 0.566411 6 C px 52 0.499138 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034903D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.113035 1 C s 45 -3.959487 10 C s + 17 2.184709 2 C py 16 1.610081 2 C px + 2 -1.518220 1 C s 41 1.466918 10 C s + 18 -0.949991 2 C pz 32 -0.866500 6 C py + 7 0.760056 1 C px 47 0.703038 10 C py center of mass -------------- - x = 0.01973037 y = 0.01658748 z = 0.10658691 + x = 0.16145452 y = -0.23576688 z = 0.09144189 moments of inertia (a.u.) ------------------ - 196.867409781905 -11.812984930864 -1.658806548715 - -11.812984930864 217.334838579317 33.521215232030 - -1.658806548715 33.521215232030 378.115690198358 + 215.124905394371 -22.213808793040 -23.457830592650 + -22.213808793040 251.406698012822 78.703869263275 + -23.457830592650 78.703869263275 341.732098178677 Multipole analysis of the density --------------------------------- @@ -92752,19 +161558,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.328635 -0.049183 -0.049183 -0.230270 - 1 0 1 0 -0.116760 -0.226521 -0.226521 0.336282 - 1 0 0 1 -0.061200 -1.491110 -1.491110 2.921020 + 1 1 0 0 -0.157765 -2.090337 -2.090337 4.022909 + 1 0 1 0 0.059624 3.533837 3.533837 -7.008050 + 1 0 0 1 -0.114664 -1.143849 -1.143849 2.173035 - 2 2 0 0 -19.329809 -74.170159 -74.170159 129.010509 - 2 1 1 0 0.686016 -4.091859 -4.091859 8.869735 - 2 1 0 1 -0.406456 -0.441495 -0.441495 0.476535 - 2 0 2 0 -20.095218 -67.435406 -67.435406 114.775594 - 2 0 1 1 0.339620 10.314511 10.314511 -20.289401 - 2 0 0 2 -21.418255 -18.329321 -18.329321 15.240387 + 2 2 0 0 -19.097024 -71.166673 -71.166673 123.236322 + 2 1 1 0 0.255627 -6.833585 -6.833585 13.922798 + 2 1 0 1 0.155090 -7.107082 -7.107082 14.369254 + 2 0 2 0 -19.373583 -60.895437 -60.895437 102.417290 + 2 0 1 1 -0.794059 24.685380 24.685380 -50.164819 + 2 0 0 2 -20.434105 -31.901557 -31.901557 43.369008 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -92785,27 +161652,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.430761 -1.316410 0.295137 -0.002087 0.002286 -0.004183 - 2 C 0.140268 0.009575 0.289448 -0.010032 0.019071 -0.013397 - 3 H -3.004071 -1.899853 -1.619021 -0.003225 -0.002291 -0.002846 - 4 H -3.919030 -0.075177 1.027472 -0.002435 0.000761 -0.001907 - 5 H -2.292553 -3.006060 1.464712 0.002941 0.002372 -0.001566 - 6 C 2.386442 -1.283026 0.400555 0.001344 0.002707 -0.027083 - 7 H 2.449688 -3.167496 1.146260 -0.002759 0.009206 0.006450 - 8 H 4.117485 -0.180504 0.238490 -0.000986 0.006405 -0.001865 - 9 H 0.689893 0.580102 -2.148686 0.025551 -0.063495 0.008266 - 10 C 0.128845 2.689142 -0.475878 -0.005245 0.011753 0.020163 - 11 H -1.546448 3.819007 0.042403 -0.004627 0.009830 0.019183 - 12 H 1.926005 3.670578 -0.286182 0.001560 0.001395 -0.001213 + 1 C -2.252748 -1.557463 0.365119 -0.000101 0.000375 0.000317 + 2 C 0.315455 -0.303773 0.218013 -0.000880 0.000105 0.000874 + 3 H -2.897637 -2.019481 -1.551400 0.001256 0.000957 0.000413 + 4 H -3.659987 -0.273510 1.186758 -0.000532 0.000010 -0.000771 + 5 H -2.197008 -3.295512 1.480289 -0.000072 0.000241 -0.000361 + 6 C 2.413604 -1.315405 1.186664 -0.000666 0.000108 0.000935 + 7 H 2.431289 -3.117853 2.171353 0.001781 -0.001343 -0.000326 + 8 H 4.227939 -0.382646 0.961507 -0.000315 0.000172 -0.001128 + 9 H -0.129317 1.760159 -3.255865 0.000323 -0.000504 0.000608 + 10 C 0.363119 2.142748 -1.276531 -0.000325 -0.000282 0.000398 + 11 H -1.020922 3.505136 -0.551552 0.000513 0.000463 -0.001095 + 12 H 2.231970 3.019015 -1.227646 -0.000983 -0.000303 0.000135 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 6 energy= -156.230280 + string: finished bead 6 energy= -156.372846 string: running bead 7 NWChem DFT Module @@ -92815,6 +161682,16 @@ string: finished bead 6 energy= -156.230280 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -92831,9 +161708,9 @@ string: finished bead 6 energy= -156.230280 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -92862,7 +161739,7 @@ string: finished bead 6 energy= -156.230280 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -92874,313 +161751,573 @@ string: finished bead 6 energy= -156.230280 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 663.4 - Time prior to 1st pass: 663.4 + Time after variat. SCF: 109.4 + Time prior to 1st pass: 109.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3291435832 -2.77D+02 7.19D-04 7.26D-04 664.2 - d= 0,ls=0.0,diis 2 -156.3292963745 -1.53D-04 2.35D-04 5.93D-05 664.6 - d= 0,ls=0.0,diis 3 -156.3292968830 -5.08D-07 1.17D-04 6.46D-05 664.8 - d= 0,ls=0.0,diis 4 -156.3293049904 -8.11D-06 2.37D-05 1.87D-06 665.1 - d= 0,ls=0.0,diis 5 -156.3293052082 -2.18D-07 7.78D-06 2.17D-07 665.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3293052387 -3.05D-08 1.47D-06 3.00D-09 665.7 - d= 0,ls=0.0,diis 7 -156.3293052392 -4.69D-10 6.45D-07 3.19D-10 666.0 + d= 0,ls=0.0,diis 1 -156.3729973900 -2.76D+02 1.51D-04 6.43D-05 109.4 + d= 0,ls=0.0,diis 2 -156.3730065662 -9.18D-06 7.85D-05 9.03D-06 109.5 + d= 0,ls=0.0,diis 3 -156.3730072059 -6.40D-07 3.57D-05 4.09D-06 109.5 + d= 0,ls=0.0,diis 4 -156.3730077454 -5.40D-07 3.20D-06 1.90D-08 109.5 - Total DFT energy = -156.329305239192 - One electron energy = -446.828819278164 - Coulomb energy = 194.670273654203 - Exchange-Corr. energy = -24.591883059237 - Nuclear repulsion energy = 120.421123444006 + Total DFT energy = -156.373007745405 + One electron energy = -444.629748901909 + Coulomb energy = 193.580641298646 + Exchange-Corr. energy = -24.590140276927 + Nuclear repulsion energy = 119.266240134785 - Numeric. integr. density = 32.000022378670 + Numeric. integr. density = 31.999994202902 - Total iterative time = 2.6s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009510D+01 - MO Center= 1.3D+00, -6.6D-01, 3.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013006D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985375 6 C s + 10 0.985526 2 C s 11 0.109951 2 C s + 15 -0.094822 2 C s 30 0.032950 6 C s - Vector 5 Occ=2.000000D+00 E=-8.192582D-01 - MO Center= 8.5D-02, 9.5D-02, 1.3D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011289D+01 + MO Center= -8.8D-01, -3.9D-01, -3.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363056 2 C s 45 0.258825 10 C s - 6 0.196000 1 C s 30 0.164689 6 C s - 10 -0.162959 2 C s 11 0.163093 2 C s + 1 0.869042 1 C s 40 -0.466920 10 C s + 2 0.100270 1 C s 6 -0.087178 1 C s + 41 -0.055272 10 C s 45 0.051657 10 C s - Vector 6 Occ=2.000000D+00 E=-6.950559D-01 - MO Center= -7.9D-01, -2.4D-01, 5.3D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011228D+01 + MO Center= -1.2D-01, 6.9D-01, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.556633 1 C s 45 -0.309376 10 C s - 1 -0.182096 1 C s 2 0.172177 1 C s + 40 0.868458 10 C s 1 0.465863 1 C s + 41 0.097999 10 C s 45 -0.079112 10 C s + 2 0.051178 1 C s 6 -0.037897 1 C s + 10 0.026416 2 C s - Vector 7 Occ=2.000000D+00 E=-6.742593D-01 - MO Center= 5.7D-01, 9.9D-02, 6.9D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010187D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422705 6 C s 45 -0.399588 10 C s - 26 0.170823 6 C s 25 -0.164054 6 C s + 25 0.985072 6 C s 26 0.106413 6 C s + 30 -0.080840 6 C s 15 0.025111 2 C s - Vector 8 Occ=2.000000D+00 E=-5.167818D-01 - MO Center= 3.3D-01, 4.3D-02, 1.0D-01, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.029921D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.479077 2 C s 30 -0.284179 6 C s - 45 -0.238604 10 C s 6 -0.183197 1 C s - 43 -0.175224 10 C py 27 -0.173611 6 C px + 15 0.333063 2 C s 6 0.240844 1 C s + 45 0.239057 10 C s 30 0.198187 6 C s + 11 0.171641 2 C s 10 -0.161984 2 C s + 26 0.113063 6 C s 25 -0.102412 6 C s + 1 -0.099844 1 C s 40 -0.100017 10 C s - Vector 9 Occ=2.000000D+00 E=-4.639469D-01 - MO Center= -4.2D-02, 3.3D-01, -7.5D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.902342D-01 + MO Center= -4.9D-01, 5.6D-02, -1.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.185200 10 C py 49 0.156438 11 H s + 6 0.479785 1 C s 45 -0.442766 10 C s + 1 -0.157249 1 C s 2 0.148703 1 C s + 40 0.145004 10 C s 41 -0.136840 10 C s + 13 -0.104402 2 C py 23 0.095828 5 H s + 51 -0.090710 12 H s 19 0.088868 3 H s - Vector 10 Occ=2.000000D+00 E=-4.451554D-01 - MO Center= 1.8D-01, -7.8D-02, 1.6D-01, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786844D-01 + MO Center= 4.4D-01, -1.9D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.200095 1 C py 12 -0.194176 2 C px - 42 -0.193574 10 C px 27 0.172648 6 C px - 30 0.157332 6 C s 28 -0.152844 6 C py + 30 0.416446 6 C s 45 -0.321220 10 C s + 6 -0.259871 1 C s 26 0.172828 6 C s + 25 -0.163886 6 C s 12 0.157397 2 C px + 40 0.104886 10 C s 41 -0.100687 10 C s + 34 0.095219 7 H s 36 0.094183 8 H s - Vector 11 Occ=2.000000D+00 E=-4.336147D-01 - MO Center= -9.9D-02, -1.4D-01, 3.9D-02, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-5.207884D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.203647 6 C py 44 0.182356 10 C pz - 4 0.154719 1 C py 21 0.152424 4 H s + 15 0.463678 2 C s 30 -0.282875 6 C s + 6 -0.188266 1 C s 45 -0.184399 10 C s + 27 -0.177848 6 C px 3 0.140397 1 C px + 43 -0.140003 10 C py 11 0.138776 2 C s + 10 -0.134476 2 C s 34 -0.127655 7 H s - Vector 12 Occ=2.000000D+00 E=-3.930418D-01 - MO Center= -8.7D-01, -3.4D-01, -1.4D-01, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-4.513901D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.321560 1 C pz 9 0.256062 1 C pz - 19 -0.214751 3 H s 20 -0.203080 3 H s + 28 0.218542 6 C py 3 -0.174965 1 C px + 13 0.157584 2 C py 34 -0.148214 7 H s + 32 0.141161 6 C py 36 0.138291 8 H s + 27 0.133749 6 C px 12 0.124333 2 C px + 42 0.124408 10 C px 35 -0.119459 7 H s - Vector 13 Occ=2.000000D+00 E=-3.736215D-01 - MO Center= -1.7D-01, -2.9D-01, 2.4D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.438917D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.202701 6 C px 4 -0.201466 1 C py - 3 0.196031 1 C px 21 -0.184949 4 H s - 22 -0.181220 4 H s 36 0.169030 8 H s - 37 0.164881 8 H s 8 -0.162082 1 C py - 7 0.152293 1 C px + 4 0.197860 1 C py 27 0.189525 6 C px + 12 -0.185230 2 C px 42 -0.183652 10 C px + 23 -0.154755 5 H s 51 -0.146309 12 H s + 8 0.141699 1 C py 46 -0.134995 10 C px + 30 0.124722 6 C s 16 -0.122288 2 C px - Vector 14 Occ=2.000000D+00 E=-3.562985D-01 - MO Center= -6.9D-02, 6.6D-01, -3.4D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.299945D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.263271 10 C px 12 0.239833 2 C px - 46 -0.213497 10 C px 52 -0.200962 12 H s - 3 -0.192587 1 C px 51 -0.190509 12 H s - 50 0.156560 11 H s 27 -0.155464 6 C px - 7 -0.151097 1 C px + 5 0.210808 1 C pz 44 0.210386 10 C pz + 9 0.154925 1 C pz 48 0.155448 10 C pz + 38 -0.140960 9 H s 19 -0.139831 3 H s + 14 0.134238 2 C pz 21 0.134585 4 H s + 49 0.132808 11 H s 4 0.130029 1 C py - Vector 15 Occ=2.000000D+00 E=-3.235078D-01 - MO Center= 1.4D-01, 1.4D-01, 2.3D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.840987D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.301015 2 C py 17 0.218934 2 C py - 43 -0.215557 10 C py 44 0.215269 10 C pz - 48 0.176872 10 C pz 47 -0.165025 10 C py - 4 -0.158830 1 C py 35 0.155217 7 H s + 5 0.240173 1 C pz 44 -0.233932 10 C pz + 9 0.192138 1 C pz 48 -0.186699 10 C pz + 38 0.169221 9 H s 19 -0.165510 3 H s + 21 0.156929 4 H s 39 0.154011 9 H s + 49 -0.153179 11 H s 20 -0.150158 3 H s - Vector 16 Occ=2.000000D+00 E=-2.270301D-01 - MO Center= 6.1D-01, -2.2D-01, 1.4D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692310D-01 + MO Center= 5.7D-02, -7.6D-02, 4.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.366835 6 C pz 29 0.334748 6 C pz - 18 0.331288 2 C pz 14 0.294440 2 C pz - 44 -0.167795 10 C pz 48 -0.164662 10 C pz + 42 0.247027 10 C px 4 0.195934 1 C py + 46 0.194413 10 C px 51 0.175256 12 H s + 23 -0.172088 5 H s 52 0.165188 12 H s + 24 -0.162790 5 H s 8 0.154374 1 C py + 28 -0.154361 6 C py 5 -0.127164 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.028673D-02 - MO Center= 4.1D-01, -3.1D-01, 1.6D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.652194D-01 + MO Center= -8.6D-02, -2.5D-02, -3.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.626109 2 C pz 33 -0.587317 6 C pz - 20 0.445120 3 H s 14 0.366320 2 C pz - 39 0.363878 9 H s 29 -0.298780 6 C pz - 6 -0.212406 1 C s 9 0.171840 1 C pz - 32 -0.165294 6 C py 52 -0.159705 12 H s + 12 0.229517 2 C px 27 -0.207419 6 C px + 3 -0.203763 1 C px 42 -0.179290 10 C px + 7 -0.157119 1 C px 46 -0.153607 10 C px + 16 0.144325 2 C px 50 0.117404 11 H s + 31 -0.114191 6 C px 22 0.112657 4 H s - Vector 18 Occ=0.000000D+00 E= 1.095297D-01 - MO Center= -3.6D-01, 4.9D-01, -2.4D-01, r^2= 5.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.341299D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.182399 10 C s 6 1.072557 1 C s - 39 -0.809362 9 H s 22 -0.720610 4 H s - 50 -0.710278 11 H s 20 -0.508896 3 H s - 30 0.492620 6 C s 37 -0.486855 8 H s - 52 -0.458135 12 H s 24 -0.451981 5 H s + 13 0.227378 2 C py 43 -0.217586 10 C py + 3 -0.202957 1 C px 47 -0.169951 10 C py + 12 0.157091 2 C px 17 0.156577 2 C py + 7 -0.155582 1 C px 35 0.153529 7 H s + 37 -0.154171 8 H s 4 -0.152418 1 C py - Vector 19 Occ=0.000000D+00 E= 1.517606D-01 - MO Center= 2.1D-01, 2.8D-01, 2.1D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.415441D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.930087 5 H s 52 0.901214 12 H s - 39 -0.695660 9 H s 46 -0.677303 10 C px - 37 0.666617 8 H s 6 -0.649119 1 C s - 30 -0.567588 6 C s 50 -0.551675 11 H s - 48 -0.462740 10 C pz 31 -0.444472 6 C px + 33 0.328104 6 C pz 29 0.302389 6 C pz + 18 0.268245 2 C pz 14 0.262707 2 C pz + 32 0.182549 6 C py 28 0.169262 6 C py + 13 0.155970 2 C py 17 0.153943 2 C py + 20 0.127195 3 H s 39 0.127712 9 H s - Vector 20 Occ=0.000000D+00 E= 1.668220D-01 - MO Center= 3.7D-01, -1.2D-01, 1.4D-01, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.543283D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.081145 7 H s 50 0.753870 11 H s - 32 0.684720 6 C py 46 0.607201 10 C px - 37 -0.592130 8 H s 39 -0.575871 9 H s - 52 -0.563720 12 H s 24 0.557650 5 H s - 48 -0.522397 10 C pz 7 0.390854 1 C px + 33 -0.552001 6 C pz 18 0.521358 2 C pz + 14 0.319623 2 C pz 17 0.312118 2 C py + 32 -0.310030 6 C py 29 -0.294871 6 C pz + 39 0.284080 9 H s 20 0.280012 3 H s + 22 -0.243839 4 H s 50 -0.234462 11 H s - Vector 21 Occ=0.000000D+00 E= 1.720944D-01 - MO Center= -2.6D-01, -9.3D-02, -8.7D-02, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.200116D-01 + MO Center= -1.9D-01, 3.6D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.912620 4 H s 37 0.884165 8 H s - 39 -0.827567 9 H s 8 -0.800632 1 C py - 24 -0.723114 5 H s 45 0.689807 10 C s - 30 -0.679072 6 C s 20 -0.578141 3 H s - 47 -0.521176 10 C py 50 0.419587 11 H s + 6 1.247242 1 C s 45 1.229851 10 C s + 52 -0.695171 12 H s 24 -0.676399 5 H s + 30 0.659607 6 C s 22 -0.641360 4 H s + 50 -0.630955 11 H s 20 -0.626729 3 H s + 39 -0.614819 9 H s 37 -0.542025 8 H s - Vector 22 Occ=0.000000D+00 E= 1.796256D-01 - MO Center= -9.0D-01, -1.1D-01, -1.3D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.581810D-01 + MO Center= -1.4D-01, 2.0D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.874275 1 C s 45 -1.052949 10 C s - 22 -1.044253 4 H s 20 -1.025058 3 H s - 30 -0.562536 6 C s 39 0.545339 9 H s - 52 0.518434 12 H s 50 0.499093 11 H s - 24 -0.464404 5 H s 35 0.433445 7 H s + 52 -0.837655 12 H s 46 0.812768 10 C px + 24 -0.731898 5 H s 50 0.696475 11 H s + 39 0.663427 9 H s 22 0.652783 4 H s + 20 0.586372 3 H s 37 -0.564201 8 H s + 8 -0.495985 1 C py 7 0.445903 1 C px - Vector 23 Occ=0.000000D+00 E= 2.011774D-01 - MO Center= 6.4D-01, 5.9D-01, 1.1D-01, r^2= 5.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.663345D-01 + MO Center= 5.0D-01, -5.5D-01, 3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.359321 10 C s 30 1.326752 6 C s - 52 1.049397 12 H s 35 -0.917267 7 H s - 50 0.854846 11 H s 37 -0.742871 8 H s - 48 -0.622586 10 C pz 17 0.470310 2 C py - 39 -0.386381 9 H s 15 0.364941 2 C s + 35 1.032293 7 H s 37 -0.874351 8 H s + 32 0.668649 6 C py 24 0.590247 5 H s + 6 0.557191 1 C s 45 -0.556417 10 C s + 8 0.537134 1 C py 22 -0.433445 4 H s + 20 -0.425395 3 H s 52 -0.398710 12 H s - Vector 24 Occ=0.000000D+00 E= 2.094849D-01 - MO Center= -9.5D-01, -4.9D-01, -2.1D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.835786D-01 + MO Center= -6.0D-01, 8.8D-02, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.283795 3 H s 9 1.175872 1 C pz - 24 -0.936047 5 H s 39 -0.659906 9 H s - 30 -0.598367 6 C s 22 -0.571683 4 H s - 15 0.544957 2 C s 50 0.533100 11 H s - 48 -0.474142 10 C pz 45 -0.427831 10 C s + 6 1.680325 1 C s 45 -1.584836 10 C s + 24 -0.883907 5 H s 20 -0.778332 3 H s + 39 0.778305 9 H s 52 0.763262 12 H s + 22 -0.722852 4 H s 50 0.718084 11 H s + 7 -0.301300 1 C px 47 -0.292832 10 C py - Vector 25 Occ=0.000000D+00 E= 2.341157D-01 - MO Center= -6.2D-02, -4.2D-04, 2.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.925707D-01 + MO Center= 7.2D-01, -4.3D-01, 1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.970500 7 H s 50 -0.921592 11 H s - 22 0.882661 4 H s 24 -0.825374 5 H s - 46 -0.819878 10 C px 8 -0.775452 1 C py - 52 0.710940 12 H s 32 0.590445 6 C py - 45 -0.591673 10 C s 37 -0.582533 8 H s + 30 1.584554 6 C s 35 -0.957873 7 H s + 37 -0.936847 8 H s 45 -0.823983 10 C s + 52 0.643390 12 H s 39 0.633982 9 H s + 24 0.609088 5 H s 6 -0.595850 1 C s + 20 0.462493 3 H s 22 -0.414322 4 H s - Vector 26 Occ=0.000000D+00 E= 2.568965D-01 - MO Center= -4.2D-01, 4.2D-02, 1.2D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.987442D-01 + MO Center= -4.9D-01, -1.1D-02, -3.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.747288 2 C s 6 -1.171475 1 C s - 7 -1.085063 1 C px 47 0.988059 10 C py - 45 -0.942516 10 C s 16 -0.678831 2 C px - 30 -0.664330 6 C s 52 -0.525598 12 H s - 46 0.490713 10 C px 8 -0.429915 1 C py + 30 -0.927845 6 C s 20 0.895911 3 H s + 22 -0.890207 4 H s 9 0.856411 1 C pz + 50 -0.803796 11 H s 48 0.668329 10 C pz + 39 0.663294 9 H s 35 0.584176 7 H s + 37 0.475300 8 H s 45 0.432312 10 C s - Vector 27 Occ=0.000000D+00 E= 3.371948D-01 - MO Center= 3.5D-01, 3.7D-02, 3.9D-02, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.043895D-01 + MO Center= -8.3D-01, 4.6D-01, -5.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.803902 2 C py 32 -1.294512 6 C py - 47 1.288934 10 C py 45 -1.220911 10 C s - 37 1.204347 8 H s 16 1.181998 2 C px - 7 1.168174 1 C px 35 -1.027280 7 H s - 6 0.990435 1 C s 31 -0.583762 6 C px + 50 1.056643 11 H s 39 -1.037083 9 H s + 20 0.943779 3 H s 22 -0.917917 4 H s + 48 -0.821322 10 C pz 9 0.746681 1 C pz + 47 -0.543680 10 C py 8 0.435581 1 C py + 44 -0.211263 10 C pz 5 0.195109 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.054284D-01 - MO Center= 9.9D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353057D-01 + MO Center= 2.6D-01, -9.2D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.937955 6 C s 16 2.706060 2 C px - 31 2.365678 6 C px 15 2.297463 2 C s - 17 -1.308350 2 C py 32 -1.311202 6 C py - 8 0.866783 1 C py 46 -0.732604 10 C px - 6 0.573683 1 C s 52 0.540156 12 H s + 52 -1.085710 12 H s 24 1.020206 5 H s + 46 0.880091 10 C px 37 0.767715 8 H s + 35 -0.703473 7 H s 8 0.614014 1 C py + 22 -0.557926 4 H s 50 0.516035 11 H s + 7 -0.499822 1 C px 32 -0.477128 6 C py - Vector 29 Occ=0.000000D+00 E= 6.503079D-01 - MO Center= -5.3D-01, 2.6D-01, -8.4D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.493318D-01 + MO Center= -2.5D-01, 6.0D-04, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.616538 1 C py 47 -0.566788 10 C py - 4 -0.490378 1 C py 46 -0.453247 10 C px - 42 0.393672 10 C px 23 0.351052 5 H s - 51 0.337810 12 H s 27 -0.335337 6 C px - 15 -0.322954 2 C s 9 -0.313121 1 C pz + 15 2.848132 2 C s 6 -1.137420 1 C s + 45 -1.047681 10 C s 7 -0.933665 1 C px + 47 0.920528 10 C py 30 -0.684855 6 C s + 16 -0.604858 2 C px 8 -0.582258 1 C py + 48 -0.512309 10 C pz 18 -0.320782 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449462D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.802884 2 C py 7 1.301865 1 C px + 16 1.267210 2 C px 32 -1.146736 6 C py + 6 1.123199 1 C s 37 1.116443 8 H s + 45 -1.111391 10 C s 47 1.113758 10 C py + 35 -1.086776 7 H s 18 -0.799276 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.357489D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.859675 6 C s 16 -2.572131 2 C px + 31 -2.390025 6 C px 15 -2.324293 2 C s + 18 -1.220105 2 C pz 17 1.199540 2 C py + 32 1.168164 6 C py 33 -1.117222 6 C pz + 8 -0.849839 1 C py 46 0.813215 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489761D-01 + MO Center= -3.7D-01, 8.3D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.618679 10 C px 8 0.571111 1 C py + 42 0.468152 10 C px 4 -0.446338 1 C py + 9 -0.369704 1 C pz 23 0.368140 5 H s + 51 0.357102 12 H s 27 -0.305166 6 C px + 5 0.271213 1 C pz 47 -0.267573 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.916868D-01 + MO Center= -1.3D-01, -2.8D-01, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.960132 1 C px 3 -0.618257 1 C px + 32 -0.608268 6 C py 47 0.553338 10 C py + 46 -0.427156 10 C px 31 -0.411591 6 C px + 16 0.402013 2 C px 48 -0.397500 10 C pz + 43 -0.366914 10 C py 17 0.315884 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014586D-01 + MO Center= 3.2D-01, -2.3D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.574919 6 C pz 9 0.545534 1 C pz + 47 0.537919 10 C py 33 0.485846 6 C pz + 14 -0.440741 2 C pz 48 0.349735 10 C pz + 43 -0.303404 10 C py 16 -0.289480 2 C px + 7 -0.286884 1 C px 13 -0.287593 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.106996D-01 + MO Center= 3.9D-02, 1.8D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.817837 10 C py 16 0.806262 2 C px + 15 -0.707567 2 C s 7 0.627805 1 C px + 48 0.629198 10 C pz 8 0.602912 1 C py + 43 0.538465 10 C py 30 -0.482738 6 C s + 3 -0.475580 1 C px 18 0.467322 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.676696D-01 + MO Center= -3.8D-01, 8.4D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.880798 1 C pz 48 -0.878934 10 C pz + 8 0.541616 1 C py 44 0.522938 10 C pz + 5 -0.513943 1 C pz 47 -0.505943 10 C py + 19 0.334204 3 H s 38 -0.333460 9 H s + 4 -0.324159 1 C py 21 -0.313453 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124593D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.827165 6 C pz 29 -0.721778 6 C pz + 32 0.495079 6 C py 28 -0.434716 6 C py + 18 -0.421595 2 C pz 14 0.391906 2 C pz + 17 -0.340778 2 C py 13 0.256099 2 C py + 38 -0.251588 9 H s 19 -0.244826 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.413687D-01 + MO Center= 8.0D-02, -1.7D-01, 8.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.035839 2 C py 47 0.798618 10 C py + 7 0.647760 1 C px 13 -0.642072 2 C py + 16 0.602487 2 C px 48 -0.483397 10 C pz + 8 0.477695 1 C py 18 -0.451484 2 C pz + 34 0.416389 7 H s 23 0.384685 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.498812D-01 + MO Center= 1.2D+00, -6.4D-01, 5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.673808 8 H s 31 0.656126 6 C px + 34 -0.553418 7 H s 7 0.545345 1 C px + 12 -0.502547 2 C px 30 0.495212 6 C s + 27 -0.467400 6 C px 46 0.343763 10 C px + 16 0.305539 2 C px 33 0.302880 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.994348D-01 + MO Center= -9.0D-02, 6.3D-03, -1.6D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.662357 2 C px 30 -1.388033 6 C s + 18 1.246225 2 C pz 46 -1.027419 10 C px + 9 -0.907842 1 C pz 6 0.790044 1 C s + 45 0.761254 10 C s 8 0.654046 1 C py + 24 0.577618 5 H s 52 0.567614 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.314397D-01 + MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.110553 10 C pz 9 0.998282 1 C pz + 8 0.977172 1 C py 18 -0.938003 2 C pz + 17 -0.919208 2 C py 16 0.811161 2 C px + 47 0.738285 10 C py 46 -0.647084 10 C px + 50 -0.648322 11 H s 22 -0.638599 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.730044D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957551 2 C px 30 -0.773639 6 C s + 18 0.524482 2 C pz 38 0.498609 9 H s + 19 0.492701 3 H s 21 0.485763 4 H s + 46 -0.486008 10 C px 49 0.485987 11 H s + 8 0.469386 1 C py 17 -0.471667 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.938338D-01 + MO Center= 1.3D-01, -1.3D-01, 2.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319047 10 C px 17 -1.049583 2 C py + 8 0.916998 1 C py 52 -0.777334 12 H s + 16 -0.772885 2 C px 24 0.768869 5 H s + 9 -0.729180 1 C pz 6 -0.714586 1 C s + 35 0.710900 7 H s 37 -0.705046 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043286D+00 + MO Center= -7.0D-01, 2.2D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.713129 3 H s 18 0.687431 2 C pz + 39 0.642384 9 H s 50 -0.631526 11 H s + 19 -0.585209 3 H s 22 -0.576237 4 H s + 38 -0.569740 9 H s 21 0.540910 4 H s + 49 0.543010 11 H s 14 -0.384584 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052786D+00 + MO Center= 8.8D-01, -5.3D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.452487 6 C py 35 1.305659 7 H s + 37 -1.271494 8 H s 31 0.919156 6 C px + 46 -0.772335 10 C px 28 -0.723938 6 C py + 33 -0.608659 6 C pz 8 -0.576544 1 C py + 22 0.549029 4 H s 24 -0.514210 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077822D+00 + MO Center= -9.5D-01, 3.4D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.010205 9 H s 20 1.004961 3 H s + 50 0.913709 11 H s 22 -0.897704 4 H s + 38 0.628659 9 H s 19 -0.611858 3 H s + 9 0.588368 1 C pz 48 -0.561566 10 C pz + 49 -0.545150 11 H s 21 0.533986 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087110D+00 + MO Center= -1.4D-01, -1.5D-01, 8.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.807947 5 H s 51 -0.729366 12 H s + 24 -0.627052 5 H s 32 -0.588866 6 C py + 52 0.531075 12 H s 17 -0.491596 2 C py + 31 -0.449676 6 C px 46 0.443814 10 C px + 16 -0.412502 2 C px 7 -0.396526 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110647D+00 + MO Center= 3.6D-01, -1.6D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.940287 12 H s 24 0.930074 5 H s + 51 -0.788482 12 H s 23 -0.725094 5 H s + 31 0.681532 6 C px 37 -0.660451 8 H s + 35 -0.603757 7 H s 27 -0.417834 6 C px + 30 0.386651 6 C s 6 -0.356379 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146452D+00 + MO Center= -6.6D-01, 3.3D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.860600 12 H s 8 0.798231 1 C py + 47 0.772837 10 C py 24 0.760568 5 H s + 46 0.636409 10 C px 45 0.579001 10 C s + 6 -0.543758 1 C s 50 -0.502199 11 H s + 21 -0.497210 4 H s 49 0.495423 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167320D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738580 2 C px 30 -1.656710 6 C s + 31 1.389709 6 C px 17 -1.346707 2 C py + 18 1.322590 2 C pz 35 -0.719085 7 H s + 15 0.714467 2 C s 37 -0.716728 8 H s + 45 0.691302 10 C s 6 0.686842 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423821D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.292173 6 C s 26 -1.248883 6 C s + 11 -0.930855 2 C s 15 0.904209 2 C s + 16 -0.806434 2 C px 37 -0.614589 8 H s + 35 -0.596167 7 H s 41 -0.543463 10 C s + 2 -0.540174 1 C s 45 0.525510 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511788D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088778 2 C py 32 -2.202877 6 C py + 16 2.190654 2 C px 31 -1.422024 6 C px + 45 -1.426129 10 C s 6 1.342192 1 C s + 18 -1.347820 2 C pz 33 0.983266 6 C pz + 7 0.861844 1 C px 35 -0.763924 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742191D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.723026 6 C s 6 -1.958423 1 C s + 45 -1.857405 10 C s 15 -1.787068 2 C s + 16 -1.727748 2 C px 26 -1.310312 6 C s + 41 0.960240 10 C s 2 0.927553 1 C s + 31 -0.909672 6 C px 18 -0.726571 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911623D+00 + MO Center= 4.5D-02, -8.0D-02, 2.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940075 2 C s 45 -2.743775 10 C s + 6 -2.626232 1 C s 30 -2.181618 6 C s + 11 -1.624180 2 C s 41 0.973534 10 C s + 2 0.936057 1 C s 7 -0.602101 1 C px + 31 0.569947 6 C px 52 0.500928 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035233D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.106123 1 C s 45 -3.984265 10 C s + 17 2.204271 2 C py 16 1.610878 2 C px + 2 -1.512223 1 C s 41 1.471894 10 C s + 18 -0.960829 2 C pz 32 -0.870262 6 C py + 7 0.761081 1 C px 47 0.709680 10 C py center of mass -------------- - x = 0.02881218 y = -0.00543108 z = 0.13428024 + x = 0.16301737 y = -0.23733184 z = 0.08762310 moments of inertia (a.u.) ------------------ - 195.349955014111 -13.954559781737 -7.188075035894 - -13.954559781737 222.918266112251 43.390478179868 - -7.188075035894 43.390478179868 369.215939365186 + 215.519144719287 -22.386841746646 -23.615990843669 + -22.386841746646 251.239077520887 78.829003873128 + -23.615990843669 78.829003873128 341.555526875742 Multipole analysis of the density --------------------------------- @@ -93189,19 +162326,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.199764 -0.045249 -0.045249 -0.109266 - 1 0 1 0 0.012659 -0.045878 -0.045878 0.104415 - 1 0 0 1 -0.135706 -1.794496 -1.794496 3.453286 + 1 1 0 0 -0.159038 -2.111278 -2.111278 4.063518 + 1 0 1 0 0.064215 3.555627 3.555627 -7.047039 + 1 0 0 1 -0.105979 -1.098448 -1.098448 2.090918 - 2 2 0 0 -19.099591 -73.735180 -73.735180 128.370768 - 2 1 1 0 0.329940 -4.829451 -4.829451 9.988842 - 2 1 0 1 -0.301271 -2.038223 -2.038223 3.775174 - 2 0 2 0 -19.326362 -65.257718 -65.257718 111.189075 - 2 0 1 1 0.116245 13.343472 13.343472 -26.570698 - 2 0 0 2 -21.168540 -20.198799 -20.198799 19.229057 + 2 2 0 0 -19.103588 -71.055121 -71.055121 123.006654 + 2 1 1 0 0.268701 -6.883297 -6.883297 14.035296 + 2 1 0 1 0.169513 -7.154418 -7.154418 14.478348 + 2 0 2 0 -19.386804 -60.964145 -60.964145 102.541487 + 2 0 1 1 -0.796605 24.717585 24.717585 -50.231776 + 2 0 0 2 -20.415685 -31.964551 -31.964551 43.513416 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -93222,27 +162420,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.424647 -1.317093 0.302145 -0.002219 0.002866 -0.006292 - 2 C 0.160517 -0.064528 0.441560 -0.002170 0.006327 -0.013784 - 3 H -2.972842 -1.790408 -1.663376 -0.006371 -0.002650 -0.004395 - 4 H -3.920310 -0.072836 1.029262 -0.002974 0.002373 -0.003086 - 5 H -2.351017 -3.060254 1.387227 0.005932 0.005280 -0.001978 - 6 C 2.380455 -1.250303 0.578879 0.002294 0.002031 -0.015893 - 7 H 2.510436 -3.200124 1.149789 -0.004309 0.006332 0.003363 - 8 H 4.098033 -0.158493 0.221474 0.000449 0.007341 -0.005659 - 9 H 0.359552 1.449029 -2.412887 0.016664 -0.052586 0.028382 - 10 C 0.173511 2.563100 -0.642631 -0.003711 0.009238 -0.000699 - 11 H -1.476009 3.714772 -0.063558 -0.003686 0.009072 0.019416 - 12 H 1.903876 3.635672 -0.274360 0.000100 0.004377 0.000623 + 1 C -2.248756 -1.561746 0.361589 -0.000012 0.000331 0.000215 + 2 C 0.319404 -0.308799 0.203168 -0.000890 0.000112 0.000575 + 3 H -2.920517 -2.007945 -1.549488 0.000997 0.000783 0.000388 + 4 H -3.642043 -0.282438 1.213824 -0.000334 0.000019 -0.000644 + 5 H -2.182109 -3.308424 1.462848 -0.000037 0.000240 -0.000327 + 6 C 2.412914 -1.314949 1.187145 -0.000572 0.000082 0.000688 + 7 H 2.417256 -3.109559 2.185655 0.001456 -0.001109 -0.000153 + 8 H 4.229502 -0.382744 0.978331 -0.000200 0.000181 -0.000863 + 9 H -0.173311 1.783180 -3.252725 0.000324 -0.000426 0.000416 + 10 C 0.363712 2.143464 -1.280697 -0.000291 -0.000243 0.000345 + 11 H -0.991009 3.512425 -0.512693 0.000481 0.000337 -0.000770 + 12 H 2.242107 3.000648 -1.262056 -0.000922 -0.000307 0.000131 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 7 energy= -156.329305 + string: finished bead 7 energy= -156.373008 string: running bead 8 NWChem DFT Module @@ -93252,6 +162450,16 @@ string: finished bead 7 energy= -156.329305 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -93268,9 +162476,9 @@ string: finished bead 7 energy= -156.329305 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -93299,7 +162507,7 @@ string: finished bead 7 energy= -156.329305 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -93311,318 +162519,573 @@ string: finished bead 7 energy= -156.329305 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 666.7 - Time prior to 1st pass: 666.7 + Time after variat. SCF: 109.8 + Time prior to 1st pass: 109.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.924D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3640897172 -2.76D+02 5.17D-04 4.50D-04 667.3 - d= 0,ls=0.0,diis 2 -156.3641936189 -1.04D-04 9.15D-05 5.20D-06 667.6 - d= 0,ls=0.0,diis 3 -156.3641946476 -1.03D-06 3.40D-05 3.24D-06 667.9 - d= 0,ls=0.0,diis 4 -156.3641950751 -4.27D-07 4.57D-06 6.84D-08 668.2 - d= 0,ls=0.0,diis 5 -156.3641950848 -9.73D-09 1.70D-06 5.31D-09 668.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3641950853 -5.35D-10 7.86D-07 1.69D-09 668.8 - d= 0,ls=0.0,diis 7 -156.3641950855 -2.05D-10 5.55D-07 2.13D-10 669.1 + d= 0,ls=0.0,diis 1 -156.3731246660 -2.76D+02 1.25D-04 4.38D-05 109.9 + d= 0,ls=0.0,diis 2 -156.3731312949 -6.63D-06 6.46D-05 6.11D-06 109.9 + d= 0,ls=0.0,diis 3 -156.3731317108 -4.16D-07 2.98D-05 2.93D-06 109.9 + d= 0,ls=0.0,diis 4 -156.3731320926 -3.82D-07 4.59D-06 5.72D-08 110.0 - Total DFT energy = -156.364195085523 - One electron energy = -445.685863772793 - Coulomb energy = 194.114403916248 - Exchange-Corr. energy = -24.594023603486 - Nuclear repulsion energy = 119.801288374508 + Total DFT energy = -156.373132092561 + One electron energy = -444.621069374764 + Coulomb energy = 193.576399037432 + Exchange-Corr. energy = -24.590036749221 + Nuclear repulsion energy = 119.261574993992 - Numeric. integr. density = 31.999984657662 + Numeric. integr. density = 31.999994709445 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009992D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.013002D+01 + MO Center= 1.7D-01, -1.7D-01, 9.9D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985131 6 C s + 10 0.985520 2 C s 11 0.109948 2 C s + 15 -0.094839 2 C s 30 0.033004 6 C s - Vector 5 Occ=2.000000D+00 E=-8.074759D-01 - MO Center= 6.0D-02, 4.9D-02, 3.6D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011292D+01 + MO Center= -7.9D-01, -2.7D-01, -6.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.338416 2 C s 45 0.250860 10 C s - 6 0.223778 1 C s 30 0.189005 6 C s - 11 0.169117 2 C s 10 -0.162037 2 C s + 1 0.833346 1 C s 40 -0.528073 10 C s + 2 0.096318 1 C s 6 -0.084173 1 C s + 41 -0.062157 10 C s 45 0.057201 10 C s - Vector 6 Occ=2.000000D+00 E=-6.908545D-01 - MO Center= -7.4D-01, -1.1D-01, 1.9D-03, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011236D+01 + MO Center= -2.0D-01, 5.7D-01, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.535045 1 C s 45 -0.355171 10 C s - 1 -0.175552 1 C s 2 0.166298 1 C s + 40 0.832692 10 C s 1 0.527059 1 C s + 41 0.093789 10 C s 45 -0.075300 10 C s + 2 0.058248 1 C s 6 -0.043999 1 C s + 10 0.027188 2 C s - Vector 7 Occ=2.000000D+00 E=-6.770859D-01 - MO Center= 4.9D-01, 1.5D-01, 2.4D-02, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.010181D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.411118 6 C s 45 -0.403275 10 C s - 26 0.168415 6 C s 25 -0.160723 6 C s + 25 0.985077 6 C s 26 0.106418 6 C s + 30 -0.080868 6 C s 15 0.025121 2 C s - Vector 8 Occ=2.000000D+00 E=-5.171412D-01 - MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.029701D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476112 2 C s 30 -0.286180 6 C s - 45 -0.198999 10 C s 6 -0.185694 1 C s - 27 -0.183543 6 C px 43 -0.155990 10 C py + 15 0.333029 2 C s 6 0.240484 1 C s + 45 0.239181 10 C s 30 0.198400 6 C s + 11 0.171709 2 C s 10 -0.162017 2 C s + 26 0.113233 6 C s 25 -0.102568 6 C s + 1 -0.099790 1 C s 40 -0.099909 10 C s - Vector 9 Occ=2.000000D+00 E=-4.524465D-01 - MO Center= 3.6D-01, -1.6D-01, 1.5D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.902595D-01 + MO Center= -4.8D-01, 7.5D-02, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.252682 6 C py 34 -0.165390 7 H s - 3 -0.163449 1 C px 32 0.159520 6 C py - 42 0.150276 10 C px + 6 0.475106 1 C s 45 -0.448161 10 C s + 1 -0.155714 1 C s 2 0.147237 1 C s + 40 0.146805 10 C s 41 -0.138606 10 C s + 13 -0.106114 2 C py 23 0.095173 5 H s + 51 -0.091475 12 H s 19 0.087739 3 H s - Vector 10 Occ=2.000000D+00 E=-4.435396D-01 - MO Center= 6.4D-02, -2.9D-02, 1.0D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786276D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.209079 1 C py 27 0.201068 6 C px - 42 -0.161592 10 C px 12 -0.160168 2 C px - 23 -0.154637 5 H s 43 -0.152178 10 C py - 8 0.151258 1 C py + 30 0.416712 6 C s 45 -0.313431 10 C s + 6 -0.268833 1 C s 26 0.172914 6 C s + 25 -0.163974 6 C s 12 0.158602 2 C px + 40 0.102389 10 C s 41 -0.098355 10 C s + 34 0.095208 7 H s 36 0.094442 8 H s - Vector 11 Occ=2.000000D+00 E=-4.344198D-01 - MO Center= -4.8D-01, 4.1D-01, -2.4D-01, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.207789D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.249813 10 C pz 5 0.180378 1 C pz - 48 0.179320 10 C pz 38 -0.177417 9 H s - 39 -0.159411 9 H s + 15 0.463720 2 C s 30 -0.282859 6 C s + 6 -0.187708 1 C s 45 -0.184910 10 C s + 27 -0.177354 6 C px 3 0.140139 1 C px + 43 -0.140261 10 C py 11 0.138814 2 C s + 10 -0.134496 2 C s 34 -0.127285 7 H s - Vector 12 Occ=2.000000D+00 E=-3.858875D-01 - MO Center= -9.2D-01, 6.4D-02, -2.7D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.515036D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.306622 1 C pz 9 0.245180 1 C pz - 19 -0.205969 3 H s 44 -0.200861 10 C pz - 20 -0.193907 3 H s 48 -0.160022 10 C pz - 38 0.152748 9 H s + 28 0.216642 6 C py 3 -0.174619 1 C px + 13 0.159059 2 C py 34 -0.146880 7 H s + 32 0.139945 6 C py 36 0.139909 8 H s + 27 0.137977 6 C px 12 0.121088 2 C px + 42 0.121345 10 C px 35 -0.118523 7 H s - Vector 13 Occ=2.000000D+00 E=-3.719114D-01 - MO Center= -3.3D-01, -3.9D-01, 2.4D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.437782D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221492 1 C py 27 -0.203351 6 C px - 3 -0.189090 1 C px 8 0.178931 1 C py - 23 -0.176030 5 H s 21 0.166165 4 H s - 22 0.163222 4 H s 24 -0.162937 5 H s - 36 -0.153596 8 H s 37 -0.152041 8 H s + 4 0.197332 1 C py 12 -0.188014 2 C px + 27 0.186875 6 C px 42 -0.186909 10 C px + 23 -0.153609 5 H s 51 -0.147560 12 H s + 8 0.141256 1 C py 46 -0.137366 10 C px + 30 0.124951 6 C s 16 -0.124269 2 C px - Vector 14 Occ=2.000000D+00 E=-3.617471D-01 - MO Center= 9.6D-02, 7.3D-01, -9.4D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.299515D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.278102 10 C px 12 -0.236060 2 C px - 46 0.229609 10 C px 51 0.184479 12 H s - 52 0.183482 12 H s 3 0.171049 1 C px - 27 0.161733 6 C px 50 -0.160094 11 H s - 49 -0.151980 11 H s + 5 0.211613 1 C pz 44 0.211468 10 C pz + 9 0.155682 1 C pz 48 0.156182 10 C pz + 38 -0.139756 9 H s 19 -0.138758 3 H s + 21 0.135494 4 H s 14 0.134663 2 C pz + 49 0.134319 11 H s 4 0.128735 1 C py - Vector 15 Occ=2.000000D+00 E=-3.310915D-01 - MO Center= 1.9D-01, -5.8D-02, 8.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.841636D-01 + MO Center= -7.3D-01, 2.6D-01, -3.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.276366 2 C py 43 -0.238158 10 C py - 17 0.189489 2 C py 47 -0.183848 10 C py - 4 -0.172110 1 C py 28 -0.167867 6 C py - 35 0.163544 7 H s 3 -0.159837 1 C px + 5 0.239251 1 C pz 44 -0.235074 10 C pz + 9 0.191435 1 C pz 48 -0.187826 10 C pz + 38 0.166730 9 H s 19 -0.164066 3 H s + 21 0.158804 4 H s 49 -0.156125 11 H s + 39 0.151664 9 H s 20 -0.148918 3 H s - Vector 16 Occ=2.000000D+00 E=-2.385327D-01 - MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691840D-01 + MO Center= 5.3D-02, -9.4D-02, 3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.366388 6 C pz 29 0.338798 6 C pz - 18 0.314228 2 C pz 14 0.298054 2 C pz + 42 0.245279 10 C px 4 0.195983 1 C py + 46 0.193009 10 C px 51 0.174641 12 H s + 23 -0.173344 5 H s 24 -0.163964 5 H s + 52 0.164764 12 H s 8 0.154566 1 C py + 28 -0.153917 6 C py 5 -0.129618 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.258873D-02 - MO Center= 4.5D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.650391D-01 + MO Center= -8.0D-02, -2.4D-02, -3.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606799 6 C pz 18 0.579562 2 C pz - 20 0.392950 3 H s 14 0.357559 2 C pz - 39 0.346066 9 H s 29 -0.318276 6 C pz - 17 0.181152 2 C py 32 -0.169134 6 C py - 6 -0.154961 1 C s + 12 0.228868 2 C px 27 -0.205845 6 C px + 3 -0.203646 1 C px 42 -0.180463 10 C px + 7 -0.157224 1 C px 46 -0.154549 10 C px + 16 0.143965 2 C px 50 0.115204 11 H s + 31 -0.113229 6 C px 22 0.110975 4 H s - Vector 18 Occ=0.000000D+00 E= 1.172077D-01 - MO Center= -3.3D-01, 2.5D-01, -9.0D-02, r^2= 6.1D+00 + Vector 15 Occ=2.000000D+00 E=-3.342870D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.251698 1 C s 45 1.168667 10 C s - 22 -0.718739 4 H s 50 -0.650494 11 H s - 52 -0.635665 12 H s 24 -0.626544 5 H s - 30 0.613468 6 C s 39 -0.609767 9 H s - 20 -0.582100 3 H s 37 -0.570750 8 H s + 13 0.227394 2 C py 43 -0.219167 10 C py + 3 -0.203751 1 C px 47 -0.171218 10 C py + 12 0.157361 2 C px 7 -0.156111 1 C px + 17 0.156683 2 C py 35 0.153609 7 H s + 37 -0.153964 8 H s 4 -0.151153 1 C py - Vector 19 Occ=0.000000D+00 E= 1.584504D-01 - MO Center= 1.8D-03, 5.0D-01, -3.7D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.416005D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.915230 12 H s 46 -0.811374 10 C px - 37 0.704935 8 H s 50 -0.699268 11 H s - 22 -0.678938 4 H s 24 0.660966 5 H s - 39 -0.591625 9 H s 30 -0.513453 6 C s - 7 -0.501445 1 C px 8 0.465403 1 C py + 33 0.325870 6 C pz 29 0.300512 6 C pz + 18 0.266983 2 C pz 14 0.262738 2 C pz + 32 0.185112 6 C py 28 0.171376 6 C py + 13 0.155798 2 C py 17 0.154831 2 C py + 20 0.126537 3 H s 39 0.126972 9 H s - Vector 20 Occ=0.000000D+00 E= 1.687264D-01 - MO Center= 3.4D-01, -6.5D-01, 3.1D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.554835D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.144581 7 H s 32 0.774849 6 C py - 24 0.740884 5 H s 37 -0.738785 8 H s - 8 0.665732 1 C py 50 0.438511 11 H s - 22 -0.421594 4 H s 6 0.385374 1 C s - 52 -0.350471 12 H s 17 0.321082 2 C py + 33 -0.549360 6 C pz 18 0.522510 2 C pz + 14 0.319228 2 C pz 32 -0.314027 6 C py + 17 0.311507 2 C py 29 -0.293950 6 C pz + 39 0.276295 9 H s 20 0.273373 3 H s + 22 -0.250001 4 H s 50 -0.243225 11 H s - Vector 21 Occ=0.000000D+00 E= 1.804354D-01 - MO Center= 2.1D-03, -1.9D-01, -1.7D-01, r^2= 5.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.200050D-01 + MO Center= -1.9D-01, 2.7D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.087232 6 C s 37 -0.847644 8 H s - 20 0.807254 3 H s 6 -0.737105 1 C s - 24 0.711092 5 H s 39 0.672411 9 H s - 50 -0.641100 11 H s 35 -0.577404 7 H s - 8 0.553986 1 C py 22 -0.479972 4 H s + 6 1.244239 1 C s 45 1.231835 10 C s + 52 -0.695373 12 H s 24 -0.681563 5 H s + 30 0.661038 6 C s 22 -0.635204 4 H s + 20 -0.625969 3 H s 50 -0.627785 11 H s + 39 -0.617183 9 H s 37 -0.537831 8 H s - Vector 22 Occ=0.000000D+00 E= 1.834325D-01 - MO Center= -7.2D-01, 3.8D-01, -3.8D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.580857D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.675400 1 C s 45 -1.633323 10 C s - 39 1.076384 9 H s 22 -0.854133 4 H s - 20 -0.731532 3 H s 52 0.693490 12 H s - 24 -0.682293 5 H s 50 0.518733 11 H s - 48 0.411916 10 C pz 7 -0.269743 1 C px + 52 0.823975 12 H s 46 -0.807337 10 C px + 24 0.745695 5 H s 50 -0.685268 11 H s + 39 -0.667396 9 H s 22 -0.652146 4 H s + 20 -0.607486 3 H s 37 0.536498 8 H s + 8 0.508110 1 C py 7 -0.445049 1 C px - Vector 23 Occ=0.000000D+00 E= 2.025321D-01 - MO Center= -1.9D-01, -3.1D-01, 1.3D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.662376D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.309324 6 C s 20 -0.903442 3 H s - 9 -0.887993 1 C pz 35 -0.838539 7 H s - 22 0.773605 4 H s 45 -0.732223 10 C s - 37 -0.648147 8 H s 52 0.557772 12 H s - 24 0.510579 5 H s 50 0.497660 11 H s + 35 1.012627 7 H s 37 -0.898593 8 H s + 32 0.661863 6 C py 24 0.573320 5 H s + 6 0.551930 1 C s 45 -0.551550 10 C s + 8 0.528123 1 C py 52 -0.429529 12 H s + 20 -0.414632 3 H s 22 -0.416187 4 H s - Vector 24 Occ=0.000000D+00 E= 2.077170D-01 - MO Center= -6.6D-01, 6.9D-01, -3.8D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.834345D-01 + MO Center= -5.9D-01, 1.2D-01, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.091188 11 H s 39 1.011559 9 H s - 20 -0.913052 3 H s 48 0.910762 10 C pz - 9 -0.781473 1 C pz 22 0.624698 4 H s - 45 0.592696 10 C s 52 -0.529499 12 H s - 47 0.452167 10 C py 24 0.380463 5 H s + 6 1.670664 1 C s 45 -1.601040 10 C s + 24 -0.863453 5 H s 52 0.777936 12 H s + 39 0.773831 9 H s 20 -0.768204 3 H s + 22 -0.739378 4 H s 50 0.727884 11 H s + 7 -0.306649 1 C px 47 -0.299708 10 C py - Vector 25 Occ=0.000000D+00 E= 2.326536D-01 - MO Center= 6.4D-02, 5.8D-02, 2.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.934691D-01 + MO Center= 8.6D-01, -5.1D-01, 2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.958586 5 H s 52 -0.963189 12 H s - 46 0.848294 10 C px 35 -0.833160 7 H s - 8 0.794899 1 C py 22 -0.759835 4 H s - 50 0.720975 11 H s 15 -0.649831 2 C s - 37 0.646992 8 H s 45 0.583333 10 C s + 30 1.680143 6 C s 35 -1.011154 7 H s + 37 -0.985043 8 H s 45 -0.828088 10 C s + 52 0.671071 12 H s 6 -0.664066 1 C s + 24 0.647916 5 H s 39 0.532759 9 H s + 20 0.399455 3 H s 8 0.368516 1 C py - Vector 26 Occ=0.000000D+00 E= 2.564889D-01 - MO Center= -3.5D-01, 8.3D-02, -5.9D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.981811D-01 + MO Center= -6.0D-01, 1.2D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.806671 2 C s 6 -1.127859 1 C s - 7 -1.055204 1 C px 45 -1.018029 10 C s - 47 0.994269 10 C py 30 -0.741612 6 C s - 16 -0.636484 2 C px 46 0.448677 10 C px - 52 -0.450304 12 H s 8 -0.445809 1 C py + 22 -0.912034 4 H s 20 0.899368 3 H s + 50 -0.862183 11 H s 9 0.854747 1 C pz + 30 -0.759302 6 C s 39 0.754774 9 H s + 48 0.731323 10 C pz 35 0.475183 7 H s + 47 0.441095 10 C py 8 0.409676 1 C py - Vector 27 Occ=0.000000D+00 E= 3.438746D-01 - MO Center= 2.8D-01, 3.4D-02, 3.7D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.041860D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.857548 2 C py 32 -1.300758 6 C py - 47 1.264254 10 C py 16 1.234569 2 C px - 7 1.223638 1 C px 37 1.178372 8 H s - 45 -1.169343 10 C s 35 -1.039120 7 H s - 6 1.022658 1 C s 31 -0.587186 6 C px + 50 1.034298 11 H s 39 -1.021456 9 H s + 20 0.965102 3 H s 22 -0.945238 4 H s + 48 -0.812927 10 C pz 9 0.768383 1 C pz + 47 -0.520253 10 C py 8 0.449722 1 C py + 44 -0.209539 10 C pz 5 0.200275 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.194723D-01 - MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.354038D-01 + MO Center= 2.6D-01, -1.2D-01, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.929404 6 C s 16 2.720942 2 C px - 31 2.443648 6 C px 15 2.277029 2 C s - 17 -1.360743 2 C py 32 -1.316683 6 C py - 8 0.907721 1 C py 46 -0.768974 10 C px - 52 0.587399 12 H s 6 0.552953 1 C s + 52 -1.077456 12 H s 24 1.029868 5 H s + 46 0.880140 10 C px 37 0.763824 8 H s + 35 -0.716280 7 H s 8 0.602482 1 C py + 22 -0.536145 4 H s 7 -0.516017 1 C px + 50 0.506883 11 H s 32 -0.481863 6 C py - Vector 29 Occ=0.000000D+00 E= 6.528191D-01 - MO Center= -4.4D-01, 1.6D-01, -4.0D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.492448D-01 + MO Center= -2.4D-01, 6.9D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.579370 1 C py 46 -0.496516 10 C px - 4 -0.465434 1 C py 42 0.403351 10 C px - 47 -0.395638 10 C py 27 -0.380963 6 C px - 23 0.371207 5 H s 51 0.335409 12 H s - 31 0.292267 6 C px 7 -0.290048 1 C px + 15 2.848291 2 C s 6 -1.123930 1 C s + 45 -1.058540 10 C s 47 0.927822 10 C py + 7 -0.921628 1 C px 30 -0.687042 6 C s + 16 -0.601415 2 C px 8 -0.592227 1 C py + 48 -0.513984 10 C pz 18 -0.310845 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449739D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.806984 2 C py 7 1.303751 1 C px + 16 1.268326 2 C px 32 -1.145468 6 C py + 6 1.125085 1 C s 37 1.113038 8 H s + 45 -1.116314 10 C s 47 1.114084 10 C py + 35 -1.091692 7 H s 18 -0.799999 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.361410D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857100 6 C s 16 -2.560309 2 C px + 31 -2.385852 6 C px 15 -2.327569 2 C s + 18 -1.232794 2 C pz 17 1.201952 2 C py + 32 1.156589 6 C py 33 -1.138814 6 C pz + 8 -0.845577 1 C py 46 0.813468 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.488315D-01 + MO Center= -3.7D-01, 8.7D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.624183 10 C px 8 0.575765 1 C py + 42 0.470322 10 C px 4 -0.449886 1 C py + 9 -0.365449 1 C pz 23 0.366294 5 H s + 51 0.358543 12 H s 27 -0.299286 6 C px + 5 0.270188 1 C pz 47 -0.264713 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.919895D-01 + MO Center= -9.7D-02, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.938268 1 C px 32 -0.606563 6 C py + 3 -0.600802 1 C px 47 0.585372 10 C py + 31 -0.416394 6 C px 46 -0.414224 10 C px + 48 -0.414035 10 C pz 43 -0.387954 10 C py + 16 0.366835 2 C px 17 0.336109 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017707D-01 + MO Center= 3.4D-01, -2.5D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.565946 6 C pz 9 0.533943 1 C pz + 33 0.486073 6 C pz 14 -0.456166 2 C pz + 47 0.454683 10 C py 48 0.407420 10 C pz + 13 -0.289595 2 C py 5 -0.267913 1 C pz + 32 0.266867 6 C py 28 -0.260950 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.104493D-01 + MO Center= -8.7D-03, 1.4D-01, -9.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.843803 2 C px 47 -0.842317 10 C py + 15 -0.717101 2 C s 7 0.680394 1 C px + 8 0.595154 1 C py 48 0.585197 10 C pz + 43 0.550250 10 C py 3 -0.509959 1 C px + 30 -0.500693 6 C s 18 0.467629 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678513D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883360 1 C pz 48 -0.880620 10 C pz + 8 0.535614 1 C py 44 0.520478 10 C pz + 5 -0.515262 1 C pz 47 -0.511905 10 C py + 19 0.330069 3 H s 38 -0.329069 9 H s + 4 -0.317675 1 C py 21 -0.316962 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127912D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830900 6 C pz 29 -0.723348 6 C pz + 32 0.495511 6 C py 18 -0.451131 2 C pz + 28 -0.433204 6 C py 14 0.403560 2 C pz + 17 -0.326892 2 C py 13 0.254303 2 C py + 38 -0.249832 9 H s 19 -0.243687 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.419645D-01 + MO Center= 3.5D-02, -1.4D-01, 4.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.038949 2 C py 47 0.805902 10 C py + 7 0.671132 1 C px 13 -0.637846 2 C py + 16 0.636334 2 C px 8 0.491055 1 C py + 48 -0.475990 10 C pz 18 -0.456551 2 C pz + 23 0.389867 5 H s 34 0.378201 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.494428D-01 + MO Center= 1.2D+00, -6.7D-01, 6.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675969 8 H s 31 0.661972 6 C px + 34 -0.577089 7 H s 7 0.508696 1 C px + 30 0.505906 6 C s 12 -0.482678 2 C px + 27 -0.471065 6 C px 46 0.336329 10 C px + 33 0.309506 6 C pz 16 0.265307 2 C px + + Vector 37 Occ=0.000000D+00 E= 9.002224D-01 + MO Center= -9.9D-02, -1.9D-03, -3.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.733729 2 C px 30 -1.435896 6 C s + 18 1.143503 2 C pz 46 -1.090878 10 C px + 9 -0.826937 1 C pz 6 0.802989 1 C s + 45 0.779161 10 C s 8 0.727292 1 C py + 17 -0.661861 2 C py 24 0.593269 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.306004D-01 + MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.165919 10 C pz 9 1.088193 1 C pz + 18 -1.051101 2 C pz 8 0.903833 1 C py + 17 -0.869100 2 C py 47 0.744401 10 C py + 16 0.640562 2 C px 50 -0.618394 11 H s + 22 -0.610987 4 H s 46 -0.529637 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.727391D-01 + MO Center= -5.6D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959154 2 C px 30 -0.770909 6 C s + 18 0.509561 2 C pz 38 0.497026 9 H s + 19 0.491952 3 H s 46 -0.493470 10 C px + 21 0.487300 4 H s 49 0.487967 11 H s + 17 -0.469654 2 C py 8 0.463809 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938217D-01 + MO Center= 1.2D-01, -1.3D-01, 3.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.322269 10 C px 17 -1.051983 2 C py + 8 0.925827 1 C py 52 -0.775344 12 H s + 24 0.770104 5 H s 16 -0.761934 2 C px + 9 -0.718923 1 C pz 6 -0.711840 1 C s + 35 0.706315 7 H s 37 -0.702857 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043600D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697135 3 H s 18 0.682972 2 C pz + 39 0.640673 9 H s 50 -0.636602 11 H s + 22 -0.604175 4 H s 19 -0.581615 3 H s + 38 -0.567625 9 H s 21 0.552027 4 H s + 49 0.550376 11 H s 14 -0.384043 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052868D+00 + MO Center= 9.1D-01, -5.4D-01, 4.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.455111 6 C py 35 1.311480 7 H s + 37 -1.288453 8 H s 31 0.948505 6 C px + 46 -0.768913 10 C px 28 -0.724768 6 C py + 33 -0.619854 6 C pz 8 -0.566331 1 C py + 24 -0.511255 5 H s 22 0.500239 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077577D+00 + MO Center= -9.7D-01, 3.7D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.991760 3 H s 39 -0.996563 9 H s + 50 0.931468 11 H s 22 -0.918695 4 H s + 38 0.616674 9 H s 19 -0.603120 3 H s + 9 0.590975 1 C pz 48 -0.571587 10 C pz + 49 -0.560198 11 H s 21 0.550884 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086593D+00 + MO Center= -1.1D-01, -1.2D-01, 4.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.794823 5 H s 51 -0.743720 12 H s + 24 -0.611351 5 H s 32 -0.580015 6 C py + 52 0.548428 12 H s 17 -0.502273 2 C py + 46 0.441976 10 C px 31 -0.432094 6 C px + 16 -0.402148 2 C px 7 -0.386153 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110429D+00 + MO Center= 3.3D-01, -1.9D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.938315 5 H s 52 0.940198 12 H s + 51 -0.779914 12 H s 23 -0.740670 5 H s + 31 0.671478 6 C px 37 -0.649810 8 H s + 35 -0.606338 7 H s 27 -0.414240 6 C px + 30 0.390827 6 C s 6 -0.342907 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145556D+00 + MO Center= -6.6D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.852958 12 H s 8 0.800260 1 C py + 24 0.776032 5 H s 47 0.758109 10 C py + 46 0.635190 10 C px 45 0.569669 10 C s + 6 -0.544738 1 C s 21 -0.491336 4 H s + 49 0.490791 11 H s 19 -0.488037 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.167267D+00 + MO Center= 2.4D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738338 2 C px 30 -1.655343 6 C s + 31 1.392650 6 C px 17 -1.336038 2 C py + 18 1.337026 2 C pz 35 -0.724747 7 H s + 37 -0.722752 8 H s 15 0.714855 2 C s + 45 0.687103 10 C s 6 0.681468 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423522D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288620 6 C s 26 -1.248550 6 C s + 11 -0.930868 2 C s 15 0.904951 2 C s + 16 -0.798125 2 C px 37 -0.612824 8 H s + 35 -0.599475 7 H s 2 -0.540918 1 C s + 41 -0.543124 10 C s 45 0.522387 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513310D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.095610 2 C py 16 2.186334 2 C px + 32 -2.192991 6 C py 31 -1.447701 6 C px + 45 -1.412703 10 C s 6 1.352959 1 C s + 18 -1.356001 2 C pz 33 0.977491 6 C pz + 7 0.865883 1 C px 35 -0.755582 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742398D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.731557 6 C s 6 -1.938916 1 C s + 45 -1.866403 10 C s 15 -1.797185 2 C s + 16 -1.704257 2 C px 26 -1.312408 6 C s + 41 0.954087 10 C s 2 0.930023 1 C s + 31 -0.928332 6 C px 18 -0.753620 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912097D+00 + MO Center= 4.2D-02, -8.7D-02, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938536 2 C s 45 -2.729622 10 C s + 6 -2.646856 1 C s 30 -2.177398 6 C s + 11 -1.622645 2 C s 41 0.970009 10 C s + 2 0.944207 1 C s 7 -0.605412 1 C px + 31 0.572157 6 C px 52 0.501244 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034725D+00 + MO Center= -5.2D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.094959 1 C s 45 -4.008229 10 C s + 17 2.222909 2 C py 16 1.605576 2 C px + 2 -1.505644 1 C s 41 1.477132 10 C s + 18 -0.972380 2 C pz 32 -0.870395 6 C py + 7 0.760246 1 C px 47 0.716185 10 C py center of mass -------------- - x = 0.01529104 y = 0.01070897 z = 0.09813900 + x = 0.16473303 y = -0.23917220 z = 0.08372895 moments of inertia (a.u.) ------------------ - 201.452411905523 -13.785410984130 -9.638863528782 - -13.785410984130 225.738041474096 50.121072669665 - -9.638863528782 50.121072669665 370.072296112443 + 216.009485093523 -22.633189760059 -23.766212732523 + -22.633189760059 251.046699033007 78.987654027787 + -23.766212732523 78.987654027787 341.368281402834 Multipole analysis of the density --------------------------------- @@ -93631,19 +163094,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172607 0.249719 0.249719 -0.672044 - 1 0 1 0 0.039650 -0.402263 -0.402263 0.844177 - 1 0 0 1 -0.164841 -1.191646 -1.191646 2.218451 + 1 1 0 0 -0.160284 -2.134153 -2.134153 4.108021 + 1 0 1 0 0.068807 3.582776 3.582776 -7.096745 + 1 0 0 1 -0.097337 -1.052206 -1.052206 2.007074 - 2 2 0 0 -19.037095 -73.333511 -73.333511 127.629928 - 2 1 1 0 0.232296 -4.734081 -4.734081 9.700458 - 2 1 0 1 -0.165242 -2.728858 -2.728858 5.292473 - 2 0 2 0 -19.172854 -66.243622 -66.243622 113.314391 - 2 0 1 1 -0.289342 15.505271 15.505271 -31.299884 - 2 0 0 2 -20.880702 -21.413424 -21.413424 21.946145 + 2 2 0 0 -19.109122 -70.924053 -70.924053 122.738985 + 2 1 1 0 0.283823 -6.954429 -6.954429 14.192681 + 2 1 0 1 0.183837 -7.199190 -7.199190 14.582216 + 2 0 2 0 -19.400275 -61.053371 -61.053371 102.706468 + 2 0 1 1 -0.800035 24.761155 24.761155 -50.322346 + 2 0 0 2 -20.396968 -32.040810 -32.040810 43.684653 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -93664,27 +163188,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.416628 -1.331697 0.303377 -0.001705 0.001467 -0.002394 - 2 C 0.159699 -0.056963 0.346518 -0.000674 0.002232 0.004502 - 3 H -3.057047 -1.621228 -1.667717 -0.004194 -0.001242 -0.003787 - 4 H -3.867089 -0.153714 1.212352 -0.002649 0.002057 -0.002153 - 5 H -2.321506 -3.174660 1.223464 0.002826 0.001852 -0.001401 - 6 C 2.373126 -1.221029 0.640557 0.001058 0.002340 -0.003835 - 7 H 2.510009 -3.200498 1.149873 -0.002314 0.000644 -0.000354 - 8 H 4.102377 -0.162786 0.255235 0.000405 0.005719 -0.005743 - 9 H -0.104347 2.094386 -2.745278 0.004776 -0.018673 0.006405 - 10 C 0.141579 2.567625 -0.741806 0.001154 0.000256 0.004351 - 11 H -1.408078 3.731982 -0.013609 0.000848 0.000909 0.004235 - 12 H 1.926976 3.583080 -0.487746 0.000468 0.002439 0.000175 + 1 C -2.244283 -1.567128 0.358005 0.000130 0.000297 0.000117 + 2 C 0.323536 -0.313636 0.187991 -0.000787 0.000110 0.000311 + 3 H -2.943540 -1.998521 -1.546833 0.000691 0.000565 0.000326 + 4 H -3.624109 -0.294142 1.241474 -0.000183 0.000004 -0.000476 + 5 H -2.165905 -3.322360 1.445336 -0.000036 0.000206 -0.000265 + 6 C 2.411685 -1.314444 1.188046 -0.000451 0.000069 0.000426 + 7 H 2.400257 -3.100744 2.200098 0.001073 -0.000760 -0.000052 + 8 H 4.230960 -0.384180 0.996950 -0.000137 0.000123 -0.000571 + 9 H -0.214221 1.806470 -3.249551 0.000263 -0.000304 0.000230 + 10 C 0.364959 2.144262 -1.285316 -0.000193 -0.000261 0.000349 + 11 H -0.962364 3.517944 -0.477435 0.000391 0.000206 -0.000497 + 12 H 2.251563 2.984468 -1.295314 -0.000761 -0.000254 0.000101 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 8 energy= -156.364195 + string: finished bead 8 energy= -156.373132 string: running bead 9 NWChem DFT Module @@ -93694,6 +163218,16 @@ string: finished bead 8 energy= -156.364195 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -93710,9 +163244,9 @@ string: finished bead 8 energy= -156.364195 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -93741,7 +163275,7 @@ string: finished bead 8 energy= -156.364195 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -93753,316 +163287,573 @@ string: finished bead 8 energy= -156.364195 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 669.8 - Time prior to 1st pass: 669.8 + Time after variat. SCF: 110.2 + Time prior to 1st pass: 110.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.914D+05 #integrals = 8.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.23 12231751 - Stack Space remaining (MW): 13.10 13101095 + Heap Space remaining (MW): 85.61 85612132 + Stack Space remaining (MW): 142.64 142641060 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3713184612 -2.76D+02 3.78D-04 2.61D-04 670.3 - d= 0,ls=0.0,diis 2 -156.3713864668 -6.80D-05 6.79D-05 3.38D-06 670.6 - d= 0,ls=0.0,diis 3 -156.3713870730 -6.06D-07 3.18D-05 2.85D-06 670.9 - d= 0,ls=0.0,diis 4 -156.3713874264 -3.53D-07 9.27D-06 2.45D-07 671.2 - d= 0,ls=0.0,diis 5 -156.3713874551 -2.86D-08 3.09D-06 4.51D-08 671.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3713874613 -6.23D-09 4.19D-07 1.68D-10 671.7 - d= 0,ls=0.0,diis 7 -156.3713874613 -3.30D-11 1.26D-07 1.35D-11 672.0 + d= 0,ls=0.0,diis 1 -156.3732084529 -2.76D+02 9.06D-05 2.20D-05 110.3 + d= 0,ls=0.0,diis 2 -156.3732126464 -4.19D-06 4.26D-05 2.35D-06 110.3 + d= 0,ls=0.0,diis 3 -156.3732127465 -1.00D-07 2.18D-05 1.69D-06 110.4 + d= 0,ls=0.0,diis 4 -156.3732129603 -2.14D-07 4.72D-06 8.75D-08 110.4 - Total DFT energy = -156.371387461347 - One electron energy = -444.839106487494 - Coulomb energy = 193.685291261128 - Exchange-Corr. energy = -24.587384946721 - Nuclear repulsion energy = 119.369812711741 + Total DFT energy = -156.373212960318 + One electron energy = -444.585278473120 + Coulomb energy = 193.558446692300 + Exchange-Corr. energy = -24.589546876665 + Nuclear repulsion energy = 119.243165697167 - Numeric. integr. density = 31.999982419263 + Numeric. integr. density = 31.999995384887 - Total iterative time = 2.3s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010144D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.013004D+01 + MO Center= 1.7D-01, -1.7D-01, 9.1D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985103 6 C s + 10 0.985518 2 C s 11 0.109944 2 C s + 15 -0.094835 2 C s 30 0.033061 6 C s - Vector 5 Occ=2.000000D+00 E=-8.039698D-01 - MO Center= 5.0D-02, 1.7D-02, 2.1D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011300D+01 + MO Center= -6.6D-01, -7.5D-02, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333308 2 C s 45 0.243802 10 C s - 6 0.233706 1 C s 30 0.197443 6 C s - 11 0.171227 2 C s 10 -0.162076 2 C s + 1 0.773944 1 C s 40 -0.611890 10 C s + 2 0.089702 1 C s 6 -0.079020 1 C s + 41 -0.071565 10 C s 45 0.064690 10 C s - Vector 6 Occ=2.000000D+00 E=-6.898787D-01 - MO Center= -6.7D-01, 6.8D-02, -7.2D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011248D+01 + MO Center= -3.4D-01, 3.8D-01, -3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.507149 1 C s 45 -0.406854 10 C s - 1 -0.166283 1 C s 2 0.157405 1 C s + 40 0.773198 10 C s 1 0.610955 1 C s + 41 0.086821 10 C s 45 -0.069045 10 C s + 2 0.067961 1 C s 6 -0.052454 1 C s + 10 0.027868 2 C s - Vector 7 Occ=2.000000D+00 E=-6.783289D-01 - MO Center= 4.2D-01, 3.4D-02, 3.8D-02, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.010173D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.414057 6 C s 45 -0.360794 10 C s - 6 -0.212679 1 C s 26 0.171131 6 C s - 25 -0.162581 6 C s 12 0.157387 2 C px + 25 0.985086 6 C s 26 0.106425 6 C s + 30 -0.080891 6 C s 15 0.025133 2 C s - Vector 8 Occ=2.000000D+00 E=-5.187872D-01 - MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.028754D-01 + MO Center= 1.1D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468581 2 C s 30 -0.284211 6 C s - 45 -0.190893 10 C s 6 -0.185442 1 C s - 27 -0.183941 6 C px 43 -0.154483 10 C py + 15 0.333118 2 C s 6 0.240027 1 C s + 45 0.239252 10 C s 30 0.198708 6 C s + 11 0.171763 2 C s 10 -0.162045 2 C s + 26 0.113518 6 C s 25 -0.102824 6 C s + 1 -0.099695 1 C s 40 -0.099733 10 C s - Vector 9 Occ=2.000000D+00 E=-4.520395D-01 - MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.902744D-01 + MO Center= -4.6D-01, 9.9D-02, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.248962 6 C py 3 -0.173577 1 C px - 32 0.159363 6 C py 34 -0.159944 7 H s - 13 0.153656 2 C py + 6 0.468988 1 C s 45 -0.454610 10 C s + 1 -0.153729 1 C s 40 0.148978 10 C s + 2 0.145350 1 C s 41 -0.140749 10 C s + 13 -0.108054 2 C py 23 0.094308 5 H s + 51 -0.092364 12 H s 19 0.086319 3 H s - Vector 10 Occ=2.000000D+00 E=-4.431065D-01 - MO Center= 8.0D-02, -6.3D-02, 7.2D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.785300D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.217131 1 C py 27 0.204456 6 C px - 12 -0.178124 2 C px 42 -0.171771 10 C px - 8 0.156424 1 C py 23 -0.155020 5 H s + 30 0.416861 6 C s 45 -0.303820 10 C s + 6 -0.279997 1 C s 26 0.172877 6 C s + 25 -0.163960 6 C s 12 0.159941 2 C px + 40 0.099306 10 C s 34 0.095114 7 H s + 41 -0.095472 10 C s 36 0.094705 8 H s - Vector 11 Occ=2.000000D+00 E=-4.311113D-01 - MO Center= -6.2D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.207749D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.242653 10 C pz 5 0.219316 1 C pz - 48 0.178145 10 C pz 9 0.161079 1 C pz - 38 -0.156443 9 H s + 15 0.463808 2 C s 30 -0.283048 6 C s + 6 -0.186917 1 C s 45 -0.185344 10 C s + 27 -0.176758 6 C px 43 -0.140435 10 C py + 3 0.139699 1 C px 11 0.138854 2 C s + 10 -0.134528 2 C s 34 -0.126907 7 H s - Vector 12 Occ=2.000000D+00 E=-3.842568D-01 - MO Center= -8.8D-01, 3.2D-01, -2.8D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.516429D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.282334 1 C pz 44 -0.242934 10 C pz - 9 0.226078 1 C pz 48 -0.194252 10 C pz - 19 -0.181543 3 H s 20 -0.167632 3 H s - 38 0.165294 9 H s + 28 0.214375 6 C py 3 -0.174127 1 C px + 13 0.160712 2 C py 34 -0.145293 7 H s + 27 0.142943 6 C px 36 0.141794 8 H s + 32 0.138513 6 C py 12 0.117276 2 C px + 35 -0.117394 7 H s 42 0.117718 10 C px - Vector 13 Occ=2.000000D+00 E=-3.702164D-01 - MO Center= -2.9D-01, -3.5D-01, 1.6D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.435832D-01 + MO Center= 1.7D-01, -1.8D-01, 9.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229852 1 C py 23 -0.192514 5 H s - 8 0.184910 1 C py 24 -0.181267 5 H s - 42 0.173857 10 C px 27 -0.171686 6 C px - 3 -0.158442 1 C px + 4 0.196423 1 C py 12 -0.191038 2 C px + 42 -0.190631 10 C px 27 0.183691 6 C px + 23 -0.152187 5 H s 51 -0.148989 12 H s + 8 0.140581 1 C py 46 -0.140090 10 C px + 16 -0.126306 2 C px 30 0.124819 6 C s - Vector 14 Occ=2.000000D+00 E=-3.637888D-01 - MO Center= 8.5D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.298067D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.259243 10 C px 12 0.240295 2 C px - 46 -0.216380 10 C px 3 -0.181934 1 C px - 27 -0.181845 6 C px 51 -0.162118 12 H s - 52 -0.157378 12 H s 16 0.151217 2 C px + 5 0.212496 1 C pz 44 0.212175 10 C pz + 9 0.156518 1 C pz 48 0.156658 10 C pz + 19 -0.137818 3 H s 38 -0.138473 9 H s + 21 0.136498 4 H s 14 0.135003 2 C pz + 49 0.135601 11 H s 4 0.127651 1 C py - Vector 15 Occ=2.000000D+00 E=-3.335821D-01 - MO Center= 2.1D-01, -9.4D-02, 7.3D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.842135D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.258937 2 C py 43 -0.242464 10 C py - 47 -0.187953 10 C py 3 -0.183621 1 C px - 17 0.177725 2 C py 4 -0.166978 1 C py - 28 -0.162175 6 C py 35 0.157830 7 H s + 5 0.238004 1 C pz 44 -0.236169 10 C pz + 9 0.190490 1 C pz 48 -0.188870 10 C pz + 38 0.164412 9 H s 19 -0.162445 3 H s + 21 0.160526 4 H s 49 -0.158764 11 H s + 39 0.149552 9 H s 20 -0.147511 3 H s - Vector 16 Occ=2.000000D+00 E=-2.410487D-01 - MO Center= 5.4D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691450D-01 + MO Center= 5.3D-02, -1.0D-01, 2.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.364629 6 C pz 29 0.336575 6 C pz - 18 0.302588 2 C pz 14 0.294534 2 C pz + 42 0.244887 10 C px 4 0.195498 1 C py + 46 0.192766 10 C px 51 0.174669 12 H s + 23 -0.173770 5 H s 24 -0.164373 5 H s + 52 0.164985 12 H s 8 0.154202 1 C py + 28 -0.154328 6 C py 5 -0.131372 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.509471D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.648574D-01 + MO Center= -8.4D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.611413 6 C pz 18 0.580632 2 C pz - 14 0.356566 2 C pz 20 0.328833 3 H s - 29 -0.325304 6 C pz 39 0.308213 9 H s - 22 -0.207487 4 H s 17 0.196138 2 C py - 50 -0.190537 11 H s 32 -0.185737 6 C py + 12 0.227832 2 C px 3 -0.203949 1 C px + 27 -0.204884 6 C px 42 -0.179308 10 C px + 7 -0.157725 1 C px 46 -0.153611 10 C px + 16 0.143324 2 C px 31 -0.112746 6 C px + 50 0.112494 11 H s 14 0.111599 2 C pz - Vector 18 Occ=0.000000D+00 E= 1.184417D-01 - MO Center= -2.9D-01, 2.0D-01, -8.6D-02, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.344373D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.252130 1 C s 45 1.197752 10 C s - 52 -0.676938 12 H s 22 -0.665650 4 H s - 24 -0.662907 5 H s 30 0.653009 6 C s - 50 -0.631489 11 H s 20 -0.611777 3 H s - 39 -0.603188 9 H s 37 -0.557503 8 H s + 13 0.227185 2 C py 43 -0.220418 10 C py + 3 -0.204718 1 C px 47 -0.172257 10 C py + 12 0.157932 2 C px 7 -0.156779 1 C px + 17 0.156690 2 C py 35 0.153605 7 H s + 37 -0.153789 8 H s 4 -0.149856 1 C py - Vector 19 Occ=0.000000D+00 E= 1.574703D-01 - MO Center= -1.7D-01, 4.1D-01, -8.8D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.416531D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.865131 12 H s 46 0.824816 10 C px - 22 0.687733 4 H s 24 -0.688022 5 H s - 50 0.687914 11 H s 39 0.627547 9 H s - 37 -0.610004 8 H s 20 0.541989 3 H s - 8 -0.520010 1 C py 7 0.495692 1 C px + 33 0.323388 6 C pz 29 0.298418 6 C pz + 18 0.265551 2 C pz 14 0.262590 2 C pz + 32 0.187836 6 C py 28 0.173667 6 C py + 13 0.155878 2 C py 17 0.155978 2 C py + 20 0.125806 3 H s 39 0.126193 9 H s - Vector 20 Occ=0.000000D+00 E= 1.669379D-01 - MO Center= 4.2D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.562084D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.057049 7 H s 37 -0.856096 8 H s - 32 0.747056 6 C py 24 0.671101 5 H s - 8 0.637960 1 C py 6 0.485265 1 C s - 45 -0.460869 10 C s 22 -0.423046 4 H s - 52 -0.390696 12 H s 50 0.388672 11 H s + 33 -0.546353 6 C pz 18 0.523222 2 C pz + 14 0.318591 2 C pz 32 -0.318188 6 C py + 17 0.311264 2 C py 29 -0.292800 6 C pz + 39 0.268585 9 H s 20 0.266217 3 H s + 22 -0.255774 4 H s 50 -0.251476 11 H s - Vector 21 Occ=0.000000D+00 E= 1.831810D-01 - MO Center= -7.6D-01, 2.4D-01, -2.5D-01, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.200128D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.720046 1 C s 45 -1.576295 10 C s - 24 -0.874682 5 H s 39 0.845737 9 H s - 20 -0.818251 3 H s 50 0.712061 11 H s - 22 -0.695135 4 H s 52 0.688211 12 H s - 47 -0.285163 10 C py 7 -0.256501 1 C px + 6 1.240896 1 C s 45 1.234362 10 C s + 52 -0.695817 12 H s 24 -0.688346 5 H s + 30 0.661765 6 C s 22 -0.628127 4 H s + 20 -0.624304 3 H s 50 -0.624718 11 H s + 39 -0.619057 9 H s 37 -0.532390 8 H s - Vector 22 Occ=0.000000D+00 E= 1.880144D-01 - MO Center= 3.0D-01, -4.6D-02, -1.7D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.580642D-01 + MO Center= -2.2D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.296417 6 C s 37 -0.832351 8 H s - 39 0.809099 9 H s 35 -0.777469 7 H s - 45 -0.758846 10 C s 48 0.576317 10 C pz - 20 0.572973 3 H s 52 0.571130 12 H s - 22 -0.546167 4 H s 24 0.538473 5 H s + 52 0.805581 12 H s 46 -0.797723 10 C px + 24 0.762754 5 H s 50 -0.671902 11 H s + 39 -0.668081 9 H s 22 -0.656266 4 H s + 20 -0.630965 3 H s 8 0.523738 1 C py + 37 0.499120 8 H s 7 -0.444820 1 C px - Vector 23 Occ=0.000000D+00 E= 1.999068D-01 - MO Center= -3.5D-01, -2.1D-01, 1.3D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.660995D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.202722 6 C s 9 -0.913246 1 C pz - 20 -0.889863 3 H s 22 0.875587 4 H s - 35 -0.761262 7 H s 37 -0.598906 8 H s - 45 -0.599304 10 C s 50 0.586210 11 H s - 48 -0.541255 10 C pz 52 0.476271 12 H s + 35 0.987252 7 H s 37 -0.926108 8 H s + 32 0.651710 6 C py 6 0.547254 1 C s + 24 0.547591 5 H s 45 -0.546979 10 C s + 8 0.513173 1 C py 52 -0.468114 12 H s + 31 0.418560 6 C px 46 0.407821 10 C px - Vector 24 Occ=0.000000D+00 E= 2.051627D-01 - MO Center= -8.1D-01, 7.5D-01, -3.7D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.832125D-01 + MO Center= -5.8D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.118013 11 H s 39 1.044019 9 H s - 48 0.952312 10 C pz 20 -0.892181 3 H s - 22 0.800595 4 H s 9 -0.764749 1 C pz - 47 0.412825 10 C py 45 0.319709 10 C s - 30 -0.296749 6 C s 52 -0.287100 12 H s + 6 1.656298 1 C s 45 -1.619019 10 C s + 24 -0.840005 5 H s 52 0.795253 12 H s + 39 0.767718 9 H s 20 -0.759656 3 H s + 22 -0.751721 4 H s 50 0.739319 11 H s + 7 -0.311262 1 C px 47 -0.307718 10 C py - Vector 25 Occ=0.000000D+00 E= 2.343484D-01 - MO Center= 1.6D-01, 3.6D-02, 1.1D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.941672D-01 + MO Center= 1.1D+00, -6.0D-01, 4.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.046580 12 H s 24 1.010638 5 H s - 46 0.868537 10 C px 35 -0.762272 7 H s - 8 0.745967 1 C py 37 0.713089 8 H s - 22 -0.616810 4 H s 50 0.559550 11 H s - 32 -0.510219 6 C py 45 0.506109 10 C s + 30 1.792520 6 C s 35 -1.070376 7 H s + 37 -1.050091 8 H s 45 -0.837375 10 C s + 6 -0.747724 1 C s 52 0.704676 12 H s + 24 0.692453 5 H s 39 0.362444 9 H s + 16 -0.337165 2 C px 18 -0.299894 2 C pz - Vector 26 Occ=0.000000D+00 E= 2.512373D-01 - MO Center= -3.4D-01, 1.1D-01, -7.7D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.977939D-01 + MO Center= -7.6D-01, 2.5D-01, -2.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.823087 2 C s 6 -1.112383 1 C s - 45 -1.031129 10 C s 7 -0.991975 1 C px - 47 0.995746 10 C py 30 -0.729915 6 C s - 16 -0.631969 2 C px 8 -0.518782 1 C py - 46 0.337284 10 C px 31 0.302546 6 C px + 22 -0.941716 4 H s 20 0.923656 3 H s + 50 -0.916219 11 H s 9 0.857074 1 C pz + 39 0.858027 9 H s 48 0.793905 10 C pz + 47 0.475301 10 C py 8 0.451430 1 C py + 30 -0.452339 6 C s 18 -0.424317 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.445400D-01 - MO Center= 2.3D-01, -2.1D-02, 3.8D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.039110D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.905835 2 C py 32 -1.279587 6 C py - 7 1.268442 1 C px 47 1.243965 10 C py - 16 1.221926 2 C px 37 1.143101 8 H s - 45 -1.144432 10 C s 6 1.074337 1 C s - 35 -1.075610 7 H s 31 -0.655886 6 C px + 50 1.014396 11 H s 39 -1.005285 9 H s + 20 0.981326 3 H s 22 -0.968169 4 H s + 48 -0.804039 10 C pz 9 0.785263 1 C pz + 47 -0.499493 10 C py 8 0.462794 1 C py + 44 -0.207724 10 C pz 5 0.204329 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.305685D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354567D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.888267 6 C s 16 2.681115 2 C px - 31 2.478318 6 C px 15 2.299050 2 C s - 17 -1.383020 2 C py 32 -1.310488 6 C py - 8 0.914893 1 C py 46 -0.791925 10 C px - 52 0.628394 12 H s 18 0.623737 2 C pz + 52 -1.066162 12 H s 24 1.040188 5 H s + 46 0.878298 10 C px 37 0.757916 8 H s + 35 -0.731770 7 H s 8 0.590076 1 C py + 7 -0.534890 1 C px 22 -0.515568 4 H s + 50 0.496903 11 H s 32 -0.486509 6 C py - Vector 29 Occ=0.000000D+00 E= 6.507774D-01 - MO Center= -4.6D-01, 2.1D-01, -9.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.490098D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.616369 1 C py 46 -0.573295 10 C px - 4 -0.484733 1 C py 42 0.442394 10 C px - 23 0.371793 5 H s 51 0.348851 12 H s - 27 -0.339332 6 C px 47 -0.332800 10 C py - 43 0.271364 10 C py 15 -0.259925 2 C s + 15 2.845750 2 C s 6 -1.104877 1 C s + 45 -1.068659 10 C s 47 0.934127 10 C py + 7 -0.906577 1 C px 30 -0.692888 6 C s + 8 -0.602567 1 C py 16 -0.594631 2 C px + 48 -0.517483 10 C pz 18 -0.301403 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449619D-01 + MO Center= 2.5D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.810174 2 C py 7 1.304673 1 C px + 16 1.268085 2 C px 32 -1.143102 6 C py + 6 1.125361 1 C s 45 -1.120060 10 C s + 37 1.109254 8 H s 47 1.112824 10 C py + 35 -1.097802 7 H s 18 -0.801416 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363897D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853538 6 C s 16 -2.544703 2 C px + 31 -2.379192 6 C px 15 -2.332176 2 C s + 18 -1.248097 2 C pz 17 1.203454 2 C py + 33 -1.162795 6 C pz 32 1.144170 6 C py + 8 -0.839386 1 C py 46 0.812627 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486282D-01 + MO Center= -3.8D-01, 9.1D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629904 10 C px 8 0.580141 1 C py + 42 0.472151 10 C px 4 -0.453588 1 C py + 23 0.364003 5 H s 9 -0.361349 1 C pz + 51 0.359986 12 H s 27 -0.292849 6 C px + 5 0.269344 1 C pz 15 -0.265104 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923062D-01 + MO Center= -5.3D-02, -1.6D-01, 2.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.911262 1 C px 47 0.622922 10 C py + 32 -0.606097 6 C py 3 -0.578442 1 C px + 48 -0.437257 10 C pz 31 -0.421999 6 C px + 43 -0.412451 10 C py 46 -0.398073 10 C px + 17 0.362190 2 C py 16 0.324070 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.018927D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.549799 6 C pz 9 0.517747 1 C pz + 33 0.483502 6 C pz 14 -0.468742 2 C pz + 48 0.462566 10 C pz 47 0.367387 10 C py + 28 -0.293638 6 C py 13 -0.288779 2 C py + 32 0.286554 6 C py 5 -0.267213 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.102989D-01 + MO Center= -6.5D-02, 6.7D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.876747 2 C px 47 -0.855463 10 C py + 7 0.738373 1 C px 15 -0.722451 2 C s + 8 0.581915 1 C py 43 0.554054 10 C py + 3 -0.547025 1 C px 48 0.528985 10 C pz + 30 -0.514288 6 C s 18 0.462802 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680354D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884348 1 C pz 48 -0.882127 10 C pz + 8 0.529658 1 C py 5 -0.515892 1 C pz + 44 0.517994 10 C pz 47 -0.517606 10 C py + 19 0.325210 3 H s 38 -0.325319 9 H s + 21 -0.319773 4 H s 49 0.313708 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.129256D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833318 6 C pz 29 -0.724808 6 C pz + 32 0.496141 6 C py 18 -0.477434 2 C pz + 28 -0.432277 6 C py 14 0.412411 2 C pz + 17 -0.311420 2 C py 13 0.251642 2 C py + 38 -0.246681 9 H s 19 -0.243081 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.423805D-01 + MO Center= -1.9D-02, -9.8D-02, 5.6D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043911 2 C py 47 0.808434 10 C py + 7 0.711284 1 C px 16 0.679224 2 C px + 13 -0.627664 2 C py 8 0.502308 1 C py + 48 -0.464665 10 C pz 18 -0.460672 2 C pz + 23 0.395945 5 H s 51 -0.385503 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.489955D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671597 8 H s 31 0.666864 6 C px + 34 -0.612149 7 H s 30 0.519102 6 C s + 27 -0.473423 6 C px 12 -0.445445 2 C px + 7 0.440108 1 C px 46 0.322002 10 C px + 33 0.320234 6 C pz 32 -0.289489 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008880D-01 + MO Center= -1.1D-01, -1.5D-02, -4.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.783085 2 C px 30 -1.463522 6 C s + 46 -1.143152 10 C px 18 1.026226 2 C pz + 6 0.805488 1 C s 8 0.794167 1 C py + 45 0.790939 10 C s 17 -0.765327 2 C py + 9 -0.731999 1 C pz 24 0.603566 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.302438D-01 + MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.211813 10 C pz 9 1.174087 1 C pz + 18 -1.156597 2 C pz 8 0.822069 1 C py + 17 -0.804480 2 C py 47 0.746089 10 C py + 50 -0.584811 11 H s 22 -0.581037 4 H s + 14 0.544596 2 C pz 39 0.516321 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.723559D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962502 2 C px 30 -0.769199 6 C s + 46 -0.502715 10 C px 18 0.495904 2 C pz + 38 0.494433 9 H s 19 0.491045 3 H s + 21 0.488850 4 H s 49 0.489414 11 H s + 17 -0.466132 2 C py 8 0.457233 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939468D-01 + MO Center= 1.1D-01, -1.3D-01, 4.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324493 10 C px 17 -1.054475 2 C py + 8 0.933128 1 C py 24 0.771936 5 H s + 52 -0.774172 12 H s 16 -0.748783 2 C px + 6 -0.708155 1 C s 9 -0.709935 1 C pz + 35 0.701089 7 H s 37 -0.699551 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043831D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.677493 2 C pz 20 0.676793 3 H s + 50 -0.645487 11 H s 39 0.639916 9 H s + 22 -0.624150 4 H s 19 -0.574502 3 H s + 38 -0.566344 9 H s 21 0.559615 4 H s + 49 0.558425 11 H s 14 -0.382546 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052981D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453187 6 C py 35 1.314242 7 H s + 37 -1.302203 8 H s 31 0.976776 6 C px + 46 -0.764691 10 C px 28 -0.723469 6 C py + 33 -0.626338 6 C pz 8 -0.553049 1 C py + 24 -0.504606 5 H s 52 0.494713 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077212D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977470 3 H s 39 -0.979001 9 H s + 50 0.947055 11 H s 22 -0.939877 4 H s + 38 0.601878 9 H s 9 0.592449 1 C pz + 19 -0.594176 3 H s 48 -0.579668 10 C pz + 49 -0.572769 11 H s 21 0.568640 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086053D+00 + MO Center= -9.3D-02, -8.3D-02, 1.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.780047 5 H s 51 -0.754736 12 H s + 24 -0.592488 5 H s 32 -0.574919 6 C py + 52 0.561039 12 H s 17 -0.513180 2 C py + 46 0.442124 10 C px 31 -0.415337 6 C px + 16 -0.386234 2 C px 7 -0.375309 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110227D+00 + MO Center= 3.1D-01, -2.1D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942614 5 H s 52 0.940651 12 H s + 51 -0.771741 12 H s 23 -0.753804 5 H s + 31 0.658487 6 C px 37 -0.637166 8 H s + 35 -0.612899 7 H s 27 -0.409633 6 C px + 30 0.397600 6 C s 6 -0.327430 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144430D+00 + MO Center= -6.6D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.840574 12 H s 8 0.803272 1 C py + 24 0.796533 5 H s 47 0.741581 10 C py + 46 0.628402 10 C px 45 0.557815 10 C s + 6 -0.543319 1 C s 19 -0.485487 3 H s + 21 -0.484994 4 H s 49 0.485844 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167324D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736553 2 C px 30 -1.653988 6 C s + 31 1.393120 6 C px 18 1.352820 2 C pz + 17 -1.321162 2 C py 35 -0.728585 7 H s + 37 -0.727873 8 H s 15 0.717143 2 C s + 6 0.675686 1 C s 33 0.677926 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423253D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283667 6 C s 26 -1.248555 6 C s + 11 -0.930527 2 C s 15 0.905112 2 C s + 16 -0.785409 2 C px 37 -0.611063 8 H s + 35 -0.603839 7 H s 2 -0.541605 1 C s + 41 -0.542753 10 C s 45 0.519285 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514746D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.101932 2 C py 16 2.179663 2 C px + 32 -2.180138 6 C py 31 -1.478018 6 C px + 45 -1.397609 10 C s 6 1.366325 1 C s + 18 -1.365056 2 C pz 33 0.968941 6 C pz + 7 0.867923 1 C px 35 -0.744732 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742918D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.741867 6 C s 6 -1.914523 1 C s + 45 -1.876348 10 C s 15 -1.812109 2 C s + 16 -1.675377 2 C px 26 -1.314471 6 C s + 31 -0.952070 6 C px 41 0.946336 10 C s + 2 0.933122 1 C s 18 -0.786099 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912464D+00 + MO Center= 3.6D-02, -9.3D-02, 1.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932922 2 C s 45 -2.714043 10 C s + 6 -2.670041 1 C s 30 -2.168709 6 C s + 11 -1.620740 2 C s 41 0.966675 10 C s + 2 0.953100 1 C s 7 -0.609014 1 C px + 31 0.572671 6 C px 52 0.500058 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033200D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.077828 1 C s 45 -4.030942 10 C s + 17 2.239388 2 C py 16 1.593471 2 C px + 2 -1.498199 1 C s 41 1.482824 10 C s + 18 -0.985237 2 C pz 32 -0.866655 6 C py + 7 0.757210 1 C px 47 0.721600 10 C py center of mass -------------- - x = 0.01734319 y = 0.01184500 z = 0.04218150 + x = 0.16572456 y = -0.23978190 z = 0.07996660 moments of inertia (a.u.) ------------------ - 207.974290042501 -12.967301228727 -11.333057100513 - -12.967301228727 225.301252710556 54.226485128435 - -11.333057100513 54.226485128435 372.259455887505 + 216.706657417743 -23.015053262331 -23.962865784231 + -23.015053262331 250.965690357182 79.267442693076 + -23.962865784231 79.267442693076 341.091177927453 Multipole analysis of the density --------------------------------- @@ -94071,19 +163862,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172024 0.246405 0.246405 -0.664834 - 1 0 1 0 0.062192 -0.456257 -0.456257 0.974705 - 1 0 0 1 -0.111130 -0.401411 -0.401411 0.691692 + 1 1 0 0 -0.161311 -2.145079 -2.145079 4.128846 + 1 0 1 0 0.073263 3.591604 3.591604 -7.109945 + 1 0 0 1 -0.089044 -1.007759 -1.007759 1.926475 - 2 2 0 0 -19.017505 -72.605533 -72.605533 126.193561 - 2 1 1 0 0.182288 -4.476007 -4.476007 9.134303 - 2 1 0 1 -0.011639 -3.284709 -3.284709 6.557779 - 2 0 2 0 -19.124994 -67.779403 -67.779403 116.433812 - 2 0 1 1 -0.464983 16.818570 16.818570 -34.102122 - 2 0 0 2 -20.777284 -21.988059 -21.988059 23.198834 + 2 2 0 0 -19.114025 -70.760902 -70.760902 122.407780 + 2 1 1 0 0.300427 -7.072259 -7.072259 14.444945 + 2 1 0 1 0.198475 -7.256920 -7.256920 14.712314 + 2 0 2 0 -19.413804 -61.136587 -61.136587 102.859370 + 2 0 1 1 -0.805666 24.841871 24.841871 -50.489409 + 2 0 0 2 -20.377037 -32.180568 -32.180568 43.984099 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -94104,196 +163956,197 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.385122 -1.363127 0.278049 -0.001200 0.000599 -0.000654 - 2 C 0.177101 -0.067573 0.190158 -0.000071 0.000915 0.003589 - 3 H -3.176886 -1.517042 -1.644346 -0.001955 -0.000493 -0.001972 - 4 H -3.745064 -0.260513 1.397189 -0.001817 0.001222 -0.000638 - 5 H -2.231301 -3.266746 1.067361 0.000957 0.000177 -0.000755 - 6 C 2.372293 -1.220505 0.641806 0.000972 0.000930 -0.000483 - 7 H 2.471854 -3.188092 1.215249 -0.001148 -0.000585 -0.000752 - 8 H 4.139793 -0.204407 0.358525 0.000503 0.003282 -0.003108 - 9 H -0.462707 2.435210 -2.819772 0.000784 -0.007083 0.000697 - 10 C 0.111611 2.597741 -0.829871 0.001348 -0.000925 0.002694 - 11 H -1.276276 3.770722 0.167736 0.000479 0.000337 0.000834 - 12 H 1.960460 3.526354 -0.731103 0.001148 0.001622 0.000549 + 1 C -2.240332 -1.572381 0.354415 0.000225 0.000227 0.000040 + 2 C 0.327043 -0.316534 0.172986 -0.000527 0.000077 0.000106 + 3 H -2.966234 -1.991248 -1.543633 0.000360 0.000308 0.000223 + 4 H -3.607770 -0.307071 1.268325 -0.000072 -0.000028 -0.000259 + 5 H -2.149286 -3.335455 1.428895 -0.000055 0.000126 -0.000162 + 6 C 2.408547 -1.311655 1.191733 -0.000284 0.000049 0.000190 + 7 H 2.378052 -3.088958 2.217601 0.000623 -0.000357 -0.000011 + 8 H 4.231151 -0.384943 1.020204 -0.000101 0.000016 -0.000260 + 9 H -0.250714 1.829290 -3.248471 0.000152 -0.000108 0.000075 + 10 C 0.366451 2.146116 -1.292196 -0.000070 -0.000258 0.000306 + 11 H -0.936572 3.523318 -0.449833 0.000242 0.000087 -0.000288 + 12 H 2.259967 2.971846 -1.328243 -0.000491 -0.000137 0.000041 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.12 | + | WALL | 0.00 | 0.00 | ---------------------------------------- -string: finished bead 9 energy= -156.371387 - string: sum0,sum0_old= 2.7403201352770849E-002 2.8227213777698289E-002 1 T 0.10000000000000001 8 -@zts 10 0.016284 0.271587 -156.3732432 -156.2302802 -156.3732427 -156.2302802 -156.3340943 + string: finished bead 9 energy= -156.373213 + string: sum0,sum0_old= 6.6933978198825542E-004 6.7702601385309527E-004 2 T 0.50000000000000000 10 + string: gmax,grms,xrms,xmax= 1.4540849418197735E-002 1.3635531424149188E-003 1.0999341647121551E-003 2.5405001435932426E-002 + string: switching to damped Verlet, stepsize= 0.10000000000000001 +@zts 10 0.001100 0.025405 -156.3659875 -156.3728458 -156.3732425 -156.3659875 -156.3717296 110.6 string: Path Energy # 10 - string: 1 -156.37324321769617 - string: 2 -156.37140634245708 - string: 3 -156.36428630952290 - string: 4 -156.33095162314697 - string: 5 -156.23264485223240 - string: 6 -156.23028016634015 - string: 7 -156.32930523919185 - string: 8 -156.36419508552336 - string: 9 -156.37138746134661 - string: 10 -156.37324274697954 + string: 1 -156.36598746779262 + string: 2 -156.36945578497182 + string: 3 -156.37139781205457 + string: 4 -156.37236014475656 + string: 5 -156.37265320670519 + string: 6 -156.37284577468006 + string: 7 -156.37300774540478 + string: 8 -156.37313209256061 + string: 9 -156.37321296031752 + string: 10 -156.37324254913509 @zts The string calculation failed to converge -@zts Bead number 1 Potential Energy = -156.373243217696 +@zts Bead number 1 Potential Energy = -156.365987467793 12 geometry - C -1.30028093 -0.63475115 0.11691088 - C 0.00517423 0.12934337 0.00190195 - H -1.45489760 -1.26555305 -0.76883270 - H -2.15285300 0.04372850 0.21470126 - H -1.28003379 -1.29948974 0.99101667 - C 1.24558384 -0.73286313 -0.13689478 - H 1.34805625 -1.39992029 0.72964332 - H 2.14976688 -0.12206815 -0.21537552 - H 1.17354498 -1.36771586 -1.03027359 - C 0.05849751 1.46264069 0.02137145 - H -0.83738058 2.06780239 0.12133571 - H 0.99994910 1.99699751 -0.06195212 -@zts Bead number 2 Potential Energy = -156.371406342457 + C -1.19645467 -0.81989131 0.18849626 + C 0.15941523 -0.14821502 0.14367833 + H -1.53596141 -1.10813998 -0.81920977 + H -1.95277417 -0.14040466 0.59752541 + H -1.15438327 -1.71887329 0.80374704 + C 1.27954767 -0.69749816 0.59607088 + H 1.26391817 -1.62125731 1.15117216 + H 2.22916982 -0.18692799 0.47698913 + H 0.03211744 0.72364512 -1.64316461 + C 0.19788206 1.13024227 -0.63721439 + H -0.54671765 1.85323064 -0.26407408 + H 1.17936761 1.61224079 -0.61046384 +@zts Bead number 2 Potential Energy = -156.369455784972 12 geometry - C -1.29705986 -0.65737682 0.14191947 - C -0.00546753 0.13457474 0.07996387 - H -1.45350379 -1.19893685 -0.80491113 - H -2.15339633 0.00030146 0.30721435 - H -1.25868676 -1.41532354 0.93600551 - C 1.23061970 -0.70932720 -0.10784516 - H 1.30040167 -1.50663992 0.64147378 - H 2.14852381 -0.11431320 -0.07511554 - H 1.13736333 -1.16877454 -1.09987309 - C 0.05941970 1.46414495 0.01827160 - H -0.82726035 2.08693621 0.06241586 - H 1.02153637 1.95182164 -0.12243641 -@zts Bead number 3 Potential Energy = -156.364286309523 + C -1.19628769 -0.81986795 0.19124332 + C 0.16072657 -0.14938840 0.14408683 + H -1.53000342 -1.10099627 -0.82015598 + H -1.95435909 -0.13981678 0.59845370 + H -1.15974557 -1.72302158 0.80236760 + C 1.27992044 -0.69548361 0.60840647 + H 1.27208643 -1.63303624 1.14472359 + H 2.23143201 -0.18940609 0.47875132 + H 0.01245736 0.77958025 -1.66695924 + C 0.19860344 1.12874609 -0.64476507 + H -0.55393575 1.84697075 -0.28883179 + H 1.17828553 1.61360867 -0.61062774 +@zts Bead number 3 Potential Energy = -156.371397812055 12 geometry - C -1.29502824 -0.67675882 0.15963977 - C -0.01707418 0.14256460 0.16056746 - H -1.46809417 -1.12043602 -0.83901159 - H -2.14946519 -0.04538285 0.40442852 - H -1.23279562 -1.52032693 0.86113279 - C 1.21904421 -0.67878383 -0.07227817 - H 1.26014766 -1.58156610 0.54795553 - H 2.14787637 -0.11519694 0.05539305 - H 1.08113685 -0.91145736 -1.13316018 - C 0.05949683 1.46428607 0.01790977 - H -0.81794076 2.09851228 0.02569181 - H 1.03736744 1.91148963 -0.16659316 -@zts Bead number 4 Potential Energy = -156.330951623147 + C -1.19465845 -0.82007710 0.19432510 + C 0.16243540 -0.15100769 0.14023838 + H -1.52063547 -1.09527954 -0.81970471 + H -1.95455429 -0.13986083 0.59881678 + H -1.16538645 -1.72576681 0.80335005 + C 1.28007670 -0.69502244 0.61640437 + H 1.28330293 -1.64294472 1.13879314 + H 2.23415012 -0.19492782 0.48238955 + H 0.00210472 0.83093239 -1.69031672 + C 0.19773223 1.12959778 -0.65392465 + H -0.56228822 1.84379149 -0.31212485 + H 1.17483264 1.61793421 -0.60923570 +@zts Bead number 4 Potential Energy = -156.372360144757 12 geometry - C -1.28967206 -0.68667630 0.15857746 - C -0.02538211 0.15722167 0.20645821 - H -1.52137227 -1.03783517 -0.86744484 - H -2.11842736 -0.07429751 0.50498288 - H -1.19558394 -1.59190035 0.77537609 - C 1.22197491 -0.64798013 -0.03738889 - H 1.24221353 -1.61254854 0.50877835 - H 2.15409756 -0.10989251 0.16293752 - H 0.90761035 -0.49837615 -1.08745092 - C 0.05404515 1.46886848 -0.01692226 - H -0.81793418 2.09842632 0.02564335 - H 1.04144446 1.90639114 -0.18722463 -@zts Bead number 5 Potential Energy = -156.232644852232 + C -1.19407499 -0.82055480 0.19574521 + C 0.16402166 -0.15440004 0.13397732 + H -1.51315842 -1.08506424 -0.82136514 + H -1.95298029 -0.13959274 0.60176027 + H -1.17223114 -1.73050477 0.80022988 + C 1.27805479 -0.69708354 0.62662490 + H 1.29127940 -1.65311526 1.13977069 + H 2.23562769 -0.20275774 0.49617864 + H -0.01069518 0.88562089 -1.71125926 + C 0.19643969 1.13280020 -0.66256225 + H -0.56422721 1.84611627 -0.32227129 + H 1.17395717 1.61826475 -0.60934038 +@zts Bead number 5 Potential Energy = -156.372653206705 12 geometry - C -1.29009198 -0.69017514 0.15519720 - C 0.01155725 0.11428222 0.14042664 - H -1.58240983 -1.01862719 -0.85541571 - H -2.08266407 -0.05308232 0.54690252 - H -1.19646524 -1.59095461 0.77369948 - C 1.25537815 -0.67831910 0.06206956 - H 1.26430626 -1.65569721 0.58287100 - H 2.17872762 -0.10852781 0.15978165 - H 0.59356930 -0.09517395 -1.07844679 - C 0.05331949 1.45960325 -0.11109329 - H -0.82044276 2.06302354 0.03357738 - H 1.03491183 1.92663982 -0.18160979 -@zts Bead number 6 Potential Energy = -156.230280166340 + C -1.19381962 -0.82187909 0.19499646 + C 0.16507529 -0.15761847 0.12337711 + H -1.52159236 -1.07548559 -0.82148435 + H -1.94592734 -0.14076974 0.61403996 + H -1.16962351 -1.73689169 0.79256816 + C 1.27733257 -0.69624537 0.62787101 + H 1.29187214 -1.65332340 1.14246266 + H 2.23646624 -0.20299307 0.50125281 + H -0.04232135 0.91758164 -1.72322893 + C 0.19280926 1.13382415 -0.67266130 + H -0.55534168 1.85066443 -0.31282912 + H 1.17598981 1.60855578 -0.63062203 +@zts Bead number 6 Potential Energy = -156.372845774680 12 geometry - C -1.28630318 -0.69661418 0.15617997 - C 0.07422652 0.00506682 0.15316929 - H -1.58968620 -1.00535908 -0.85674913 - H -2.07386137 -0.03978178 0.54371460 - H -1.21316699 -1.59073861 0.77509204 - C 1.26285073 -0.67894838 0.21196436 - H 1.29631929 -1.67616684 0.60657486 - H 2.17887928 -0.09551840 0.12620349 - H 0.36507588 0.30697700 -1.13703584 - C 0.06818158 1.42303285 -0.25182370 - H -0.81834535 2.02093139 0.02243861 - H 1.01919816 1.94238655 -0.15144097 -@zts Bead number 7 Potential Energy = -156.329305239192 + C -1.19210287 -0.82417397 0.19321246 + C 0.16693166 -0.16074996 0.11536770 + H -1.53336365 -1.06866334 -0.82096534 + H -1.93678176 -0.14473525 0.62800536 + H -1.16260657 -1.74391023 0.78333539 + C 1.27722440 -0.69608216 0.62795566 + H 1.28658259 -1.64989686 1.14903037 + H 2.23732892 -0.20248764 0.50880755 + H -0.06843176 0.93143607 -1.72292975 + C 0.19215430 1.13389350 -0.67551117 + H -0.54024859 1.85483801 -0.29186877 + H 1.18110797 1.59759414 -0.64964220 +@zts Bead number 7 Potential Energy = -156.373007745405 12 geometry - C -1.28306778 -0.69697554 0.15988808 - C 0.08494178 -0.03414650 0.23366332 - H -1.57316058 -0.94744336 -0.88022059 - H -2.07453871 -0.03854294 0.54466206 - H -1.24410459 -1.61941666 0.73408919 - C 1.25968242 -0.66163208 0.30632973 - H 1.32846586 -1.69343272 0.60844234 - H 2.16858577 -0.08387063 0.11719898 - H 0.19026672 0.76679319 -1.27684508 - C 0.09181806 1.35633400 -0.34006577 - H -0.78107015 1.96577299 -0.03363325 - H 1.00748796 1.92391501 -0.14518518 -@zts Bead number 8 Potential Energy = -156.364195085523 + C -1.18999050 -0.82644042 0.19134453 + C 0.16902138 -0.16340945 0.10751170 + H -1.54547109 -1.06255892 -0.81995393 + H -1.92728648 -0.14945989 0.64232796 + H -1.15472248 -1.75074253 0.77410587 + C 1.27685898 -0.69584104 0.62820993 + H 1.27915666 -1.64550801 1.15659892 + H 2.23815613 -0.20253930 0.51771066 + H -0.09171238 0.94361808 -1.72126824 + C 0.19246812 1.13427224 -0.67771583 + H -0.52441938 1.85869539 -0.27130562 + H 1.18647215 1.58787443 -0.66785145 +@zts Bead number 8 Potential Energy = -156.373132092561 12 geometry - C -1.27882430 -0.70470378 0.16054029 - C 0.08450926 -0.03014378 0.18336969 - H -1.61771975 -0.85791674 -0.88251797 - H -2.04637530 -0.08134204 0.64154931 - H -1.22848820 -1.67995793 0.64742920 - C 1.25580419 -0.64614057 0.33896817 - H 1.32823982 -1.69363081 0.60848665 - H 2.17088441 -0.08614275 0.13506448 - H -0.05521832 1.10830138 -1.45273869 - C 0.07492047 1.35872875 -0.39254712 - H -0.74512270 1.97488003 -0.00720165 - H 1.01971168 1.89608424 -0.25810390 -@zts Bead number 9 Potential Energy = -156.371387461347 + C -1.18762355 -0.82928829 0.18944788 + C 0.17120781 -0.16596927 0.09948034 + H -1.55765424 -1.05757183 -0.81854890 + H -1.91779612 -0.15565306 0.65695967 + H -1.14614780 -1.75811718 0.76483882 + C 1.27620899 -0.69557393 0.62868712 + H 1.27016118 -1.64084342 1.16424187 + H 2.23892794 -0.20329931 0.52756310 + H -0.11336078 0.95594291 -1.71958837 + C 0.19312783 1.13469440 -0.68016024 + H -0.50926134 1.86161589 -0.25264770 + H 1.19147596 1.57931250 -0.68545094 +@zts Bead number 9 Potential Energy = -156.373212960318 12 geometry - C -1.26215251 -0.72133574 0.14713707 - C 0.09371770 -0.03575789 0.10062719 - H -1.68113579 -0.80278387 -0.87015061 - H -1.98180284 -0.13785732 0.73936060 - H -1.18075392 -1.72868751 0.56482339 - C 1.25536329 -0.64586345 0.33962927 - H 1.30804881 -1.68706586 0.64308206 - H 2.19068416 -0.10816744 0.18972337 - H -0.24485388 1.28865773 -1.49215914 - C 0.05906211 1.37466541 -0.43914870 - H -0.67537598 1.99538017 0.08876233 - H 1.03743085 1.86606611 -0.38688320 -@zts Bead number 10 Potential Energy = -156.373242746980 + C -1.18553260 -0.83206820 0.18754849 + C 0.17306351 -0.16750275 0.09154011 + H -1.56966366 -1.05372336 -0.81685558 + H -1.90914981 -0.16249484 0.67116860 + H -1.13735301 -1.76504681 0.75613848 + C 1.27454802 -0.69409784 0.63063803 + H 1.25841101 -1.63460645 1.17350419 + H 2.23902883 -0.20370302 0.53986880 + H -0.13267215 0.96801864 -1.71901717 + C 0.19391776 1.13567580 -0.68380054 + H -0.49561273 1.86445953 -0.23804122 + H 1.19592288 1.57263313 -0.70287607 +@zts Bead number 10 Potential Energy = -156.373242549135 12 geometry - C -1.24316236 -0.74104589 0.12920182 - C 0.10388215 -0.04198957 0.02170920 - H -1.74453818 -0.76419702 -0.85065792 - H -1.90298177 -0.19726713 0.82261314 - H -1.13347037 -1.77088287 0.48756508 - C 1.25238929 -0.64496056 0.34281042 - H 1.27660146 -1.67274538 0.69832153 - H 2.20976429 -0.13251316 0.26173150 - H -0.40148853 1.43183999 -1.48058214 - C 0.05000988 1.39258137 -0.47735705 - H -0.57485427 2.00781090 0.18811548 - H 1.05100081 1.83896207 -0.52640971 + C -1.18389964 -0.83491924 0.18581504 + C 0.17516755 -0.16836840 0.08364606 + H -1.58218178 -1.05012043 -0.81521301 + H -1.90081317 -0.16941758 0.68594284 + H -1.12779410 -1.77218710 0.74765132 + C 1.27293881 -0.69249803 0.63308803 + H 1.24452064 -1.62854564 1.18290274 + H 2.23958218 -0.20440526 0.55286008 + H -0.15021357 0.97897668 -1.71946032 + C 0.19519477 1.13754686 -0.68862816 + H -0.48304795 1.86759167 -0.22607030 + H 1.20082548 1.56737351 -0.72023344 - !! warning: dft string failed - Task times cpu: 301.9s wall: 453.0s + Task times cpu: 46.4s wall: 46.4s NWChem Input Module @@ -94311,22 +164164,25 @@ string: finished bead 9 energy= -156.371387 Isobutene rearrangement - NEB calculations - EXISTING NEB CHAIN? RESTARTING + neb: EXISTING NEB CHAIN? RESTARTING - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.000180 - rms cartesian step threshold (xrms) = 0.000120 +neb: maximum gradient threshold (gmax) = 0.000450 +neb: rms gradient threshold (grms) = 0.000300 +neb: maximum cartesian step threshold (xmax) = 0.000180 +neb: rms cartesian step threshold (xrms) = 0.000120 - step size (stepsize) = 0.100000 - fixed trust radius (trust) = 0.100000 - maximum number of steps (maxiter) = 10 - number of images in path (nbeads) = 10 - number of histories (nhist) = 10 - number of atoms = 12 - NEB spring constant in a.u. (kbeads) = 1.000000 - NEB algorithm (algorithm) = 0 (Fixed Point ) - NEB movecs filename = neb-isobutene.movecs +neb: step size (stepsize) = 0.100000 +neb: fixed trust radius (trust) = 0.100000 +neb: maximum number of steps (maxiter) = 10 +neb: number of images in path (nbeads) = 10 +neb: number of histories (nhist) = 10 +neb: number of atoms = 12 +neb: system type = 0 +neb: NEB spring constant in a.u. (kbeads) = 1.000000 +neb: NEB algorithm (algorithm) = 3 (QN Fixed Point - Damped Verlet) +neb: NEB movecs filename = neb-isobutene.movecs +neb: First Replica = frozen +neb: Last Replica = frozen neb: Calculating Initial Path Energy @@ -94339,6 +164195,16 @@ string: finished bead 9 energy= -156.371387 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -94355,9 +164221,9 @@ string: finished bead 9 energy= -156.371387 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -94386,7 +164252,7 @@ string: finished bead 9 energy= -156.371387 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -94398,322 +164264,570 @@ string: finished bead 9 energy= -156.371387 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 672.7 - Time prior to 1st pass: 672.7 + Time after variat. SCF: 111.0 + Time prior to 1st pass: 111.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.906D+05 #integrals = 8.737D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3732432179 -2.76D+02 9.44D-10 2.80D-15 673.4 - d= 0,ls=0.0,diis 2 -156.3732432179 2.27D-13 5.88D-11 3.85D-18 673.7 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 3 -156.3732432179 -5.12D-13 3.84D-11 1.19D-18 674.0 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 4 -156.3732432179 -1.14D-13 4.90D-11 1.73D-18 674.3 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 5 -156.3732432179 7.39D-13 7.24D-11 3.50D-18 674.6 - Singularity in Pulay matrix. Error and Fock matrices removed. - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3732432179 -2.27D-13 1.21D-10 9.56D-18 674.9 - d= 0,ls=0.0,diis 7 -156.3732432179 -9.66D-13 2.17D-10 3.10D-17 675.2 + d= 0,ls=0.0,diis 1 -156.3659874781 -2.76D+02 1.79D-06 2.12D-09 111.0 + d= 0,ls=0.0,diis 2 -156.3659874781 2.01D-11 8.88D-07 2.92D-09 111.1 - Total DFT energy = -156.373243217885 - One electron energy = -444.503438936044 - Coulomb energy = 193.516841478542 - Exchange-Corr. energy = -24.588177070010 - Nuclear repulsion energy = 119.201531309626 + Total DFT energy = -156.365987478121 + One electron energy = -446.221463239806 + Coulomb energy = 194.390054127537 + Exchange-Corr. energy = -24.608676738503 + Nuclear repulsion energy = 120.074098372652 - Numeric. integr. density = 31.999996998892 + Numeric. integr. density = 31.999997655046 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010166D+01 - MO Center= 5.8D-02, 1.5D+00, 2.1D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012607D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985097 10 C s + 10 0.985312 2 C s 11 0.110311 2 C s + 15 -0.096636 2 C s 30 0.033814 6 C s + 1 -0.029063 1 C s - Vector 5 Occ=2.000000D+00 E=-8.026552D-01 - MO Center= 2.4D-03, 6.0D-02, 8.8D-04, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011367D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 9.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333156 2 C s 6 0.239392 1 C s - 30 0.239392 6 C s 45 0.199233 10 C s - 11 0.171771 2 C s 10 -0.162039 2 C s + 1 0.981025 1 C s 2 0.112255 1 C s + 40 -0.099245 10 C s 6 -0.095408 1 C s + 10 0.026365 2 C s - Vector 6 Occ=2.000000D+00 E=-6.902402D-01 - MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00 + Vector 3 Occ=2.000000D+00 E=-1.011097D+01 + MO Center= 1.8D-01, 1.1D+00, -6.3D-01, r^2= 9.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.461690 1 C s 30 -0.461690 6 C s - 1 -0.151367 1 C s 25 0.151367 6 C s + 40 0.981038 10 C s 41 0.111907 10 C s + 1 0.097866 1 C s 45 -0.093491 10 C s - Vector 7 Occ=2.000000D+00 E=-6.783677D-01 - MO Center= 1.5D-02, 3.8D-01, 5.6D-03, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.009739D+01 + MO Center= 1.3D+00, -7.0D-01, 6.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.416777 10 C s 6 -0.292842 1 C s - 30 -0.292842 6 C s 13 0.195957 2 C py - 41 0.172647 10 C s 40 -0.163779 10 C s + 25 0.985207 6 C s 26 0.106666 6 C s + 30 -0.081978 6 C s 15 0.025778 2 C s - Vector 8 Occ=2.000000D+00 E=-5.206228D-01 - MO Center= 1.9D-02, 4.8D-01, 7.0D-03, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.085047D-01 + MO Center= 1.3D-01, -9.8D-02, 4.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464192 2 C s 45 -0.283502 10 C s - 43 -0.213976 10 C py 6 -0.185794 1 C s - 30 -0.185794 6 C s + 15 0.333080 2 C s 45 0.250074 10 C s + 6 0.225225 1 C s 30 0.193422 6 C s + 11 0.170897 2 C s 10 -0.162760 2 C s + 26 0.111426 6 C s 40 -0.104498 10 C s + 41 0.103121 10 C s 25 -0.100829 6 C s - Vector 9 Occ=2.000000D+00 E=-4.517955D-01 - MO Center= 1.8D-02, 4.6D-01, 6.7D-03, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.917606D-01 + MO Center= -5.8D-01, -1.2D-01, -9.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.273640 10 C px 12 0.209001 2 C px - 28 0.176579 6 C py 46 0.176862 10 C px - 4 -0.172365 1 C py 16 0.151821 2 C px + 6 0.514456 1 C s 45 -0.402992 10 C s + 1 -0.167802 1 C s 2 0.158472 1 C s + 40 0.131268 10 C s 41 -0.123102 10 C s + 12 -0.101978 2 C px 23 0.102089 5 H s + 13 -0.101171 2 C py 19 0.094586 3 H s - Vector 10 Occ=2.000000D+00 E=-4.432458D-01 - MO Center= 5.3D-03, 1.3D-01, 2.0D-03, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.785196D-01 + MO Center= 5.2D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.235281 2 C py 43 -0.218629 10 C py - 27 0.202522 6 C px 3 -0.194038 1 C px - 17 0.155646 2 C py 21 0.150686 4 H s - 36 0.150686 8 H s + 30 0.415012 6 C s 45 -0.353898 10 C s + 6 -0.206058 1 C s 26 0.173313 6 C s + 25 -0.164966 6 C s 12 0.151760 2 C px + 40 0.115462 10 C s 41 -0.110601 10 C s + 13 -0.100308 2 C py 34 0.098874 7 H s - Vector 11 Occ=2.000000D+00 E=-4.295957D-01 - MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.174840D-01 + MO Center= 4.3D-01, -2.5D-01, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.250872 1 C pz 29 0.250869 6 C pz - 9 0.185103 1 C pz 33 0.185100 6 C pz - 14 0.159014 2 C pz + 15 0.471489 2 C s 30 -0.276075 6 C s + 45 -0.204752 10 C s 6 -0.186427 1 C s + 27 -0.179980 6 C px 3 0.149083 1 C px + 43 -0.145263 10 C py 11 0.136849 2 C s + 10 -0.133782 2 C s 36 -0.126576 8 H s - Vector 12 Occ=2.000000D+00 E=-3.842903D-01 - MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.516832D-01 + MO Center= 3.8D-01, -2.3D-01, 2.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.278985 1 C pz 29 -0.278979 6 C pz - 9 0.223250 1 C pz 33 -0.223246 6 C pz - 19 -0.161640 3 H s 23 0.161464 5 H s - 34 -0.161585 7 H s 38 0.161519 9 H s + 28 0.208607 6 C py 3 -0.155607 1 C px + 43 -0.154072 10 C py 34 -0.148625 7 H s + 36 0.134685 8 H s 32 0.129722 6 C py + 13 0.127154 2 C py 49 -0.127324 11 H s + 12 0.125642 2 C px 27 0.125846 6 C px - Vector 13 Occ=2.000000D+00 E=-3.691812D-01 - MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00 + Vector 10 Occ=2.000000D+00 E=-4.447731D-01 + MO Center= 2.5D-01, -1.4D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.202273 1 C py 42 0.199672 10 C px - 28 -0.190533 6 C py 21 0.174327 4 H s - 36 -0.174327 8 H s 22 0.164857 4 H s - 37 -0.164857 8 H s 27 -0.160166 6 C px - 8 0.158920 1 C py + 12 -0.186658 2 C px 42 -0.181552 10 C px + 27 0.179310 6 C px 4 0.170923 1 C py + 51 -0.150143 12 H s 30 0.143291 6 C s + 23 -0.141804 5 H s 43 -0.138323 10 C py + 46 -0.132644 10 C px 16 -0.128638 2 C px - Vector 14 Occ=2.000000D+00 E=-3.646667D-01 - MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00 + Vector 11 Occ=2.000000D+00 E=-4.388770D-01 + MO Center= -3.2D-01, 2.6D-01, -3.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.275639 2 C py 43 -0.247626 10 C py - 28 -0.233000 6 C py 4 -0.231139 1 C py - 8 -0.188483 1 C py 32 -0.188889 6 C py - 17 0.173355 2 C py + 44 0.241083 10 C pz 38 -0.172395 9 H s + 48 0.170269 10 C pz 4 0.162314 1 C py + 39 -0.151031 9 H s 21 0.134253 4 H s + 13 0.128039 2 C py 5 0.124919 1 C pz + 22 0.120110 4 H s 8 0.117969 1 C py - Vector 15 Occ=2.000000D+00 E=-3.344744D-01 - MO Center= 1.1D-02, 2.7D-01, 4.0D-03, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.898607D-01 + MO Center= -8.9D-01, -1.0D-01, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.293033 2 C px 3 -0.242682 1 C px - 27 -0.235254 6 C px 16 0.202515 2 C px - 7 -0.192689 1 C px 31 -0.187369 6 C px - 42 -0.185381 10 C px 46 -0.157728 10 C px - 50 0.153436 11 H s 52 -0.153436 12 H s + 5 0.289851 1 C pz 9 0.231219 1 C pz + 19 -0.199901 3 H s 20 -0.184882 3 H s + 44 -0.174298 10 C pz 21 0.150744 4 H s + 43 -0.143138 10 C py 48 -0.140321 10 C pz + 38 0.138399 9 H s 49 -0.136689 11 H s - Vector 16 Occ=2.000000D+00 E=-2.417088D-01 - MO Center= 2.5D-02, 6.3D-01, 9.2D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.704274D-01 + MO Center= -3.3D-01, -5.8D-01, 2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.377689 10 C pz 44 0.348775 10 C pz - 18 0.311063 2 C pz 14 0.308992 2 C pz + 4 0.211039 1 C py 27 -0.200148 6 C px + 23 -0.196093 5 H s 24 -0.182985 5 H s + 3 -0.174642 1 C px 8 0.172303 1 C py + 36 -0.144119 8 H s 37 -0.144364 8 H s + 21 0.143393 4 H s 22 0.141648 4 H s - Vector 17 Occ=0.000000D+00 E= 3.568434D-02 - MO Center= 2.2D-02, 5.6D-01, 8.2D-03, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.567049D-01 + MO Center= 1.8D-01, 5.6D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.639310 10 C pz 18 0.616699 2 C pz - 14 0.374323 2 C pz 44 -0.343146 10 C pz - 20 0.260005 3 H s 24 -0.259720 5 H s - 35 -0.259911 7 H s 39 0.259814 9 H s + 42 0.276542 10 C px 12 -0.236076 2 C px + 46 0.230366 10 C px 52 0.194838 12 H s + 51 0.191648 12 H s 3 0.185563 1 C px + 27 0.155532 6 C px 16 -0.145458 2 C px + 7 0.143149 1 C px 50 -0.142385 11 H s - Vector 18 Occ=0.000000D+00 E= 1.199232D-01 - MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00 + Vector 15 Occ=2.000000D+00 E=-3.323896D-01 + MO Center= 3.2D-01, -1.7D-01, 1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.236248 1 C s 30 1.236248 6 C s - 22 -0.695971 4 H s 37 -0.695971 8 H s - 45 0.662230 10 C s 20 -0.620472 3 H s - 24 -0.620665 5 H s 35 -0.620538 7 H s - 39 -0.620599 9 H s 50 -0.526109 11 H s + 13 0.263501 2 C py 43 -0.215794 10 C py + 44 0.186743 10 C pz 17 0.184296 2 C py + 35 0.172063 7 H s 47 -0.164315 10 C py + 3 -0.157089 1 C px 28 -0.157809 6 C py + 4 -0.155016 1 C py 34 0.154399 7 H s - Vector 19 Occ=0.000000D+00 E= 1.580406D-01 - MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.402011D-01 + MO Center= 6.1D-01, -3.8D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.780346 4 H s 37 -0.780346 8 H s - 8 0.757932 1 C py 32 0.733643 6 C py - 20 0.660931 3 H s 24 0.660607 5 H s - 35 0.661368 7 H s 39 0.660170 9 H s - 47 0.471390 10 C py 50 -0.453281 11 H s + 33 0.325939 6 C pz 29 0.299776 6 C pz + 18 0.287656 2 C pz 14 0.278142 2 C pz + 32 0.190198 6 C py 28 0.179792 6 C py + 39 0.134564 9 H s 17 0.127463 2 C py + 20 0.127499 3 H s 13 0.126107 2 C py - Vector 20 Occ=0.000000D+00 E= 1.658944D-01 - MO Center= 2.7D-02, 6.7D-01, 9.8D-03, r^2= 5.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.856718D-02 + MO Center= 5.1D-01, -3.8D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.956576 11 H s 52 -0.956576 12 H s - 46 0.824785 10 C px 31 0.559392 6 C px - 7 0.545516 1 C px 6 0.536494 1 C s - 30 -0.536495 6 C s 22 0.515854 4 H s - 37 -0.515853 8 H s 16 0.399230 2 C px + 18 0.548424 2 C pz 33 -0.546718 6 C pz + 20 0.351783 3 H s 14 0.329980 2 C pz + 32 -0.328623 6 C py 17 0.289815 2 C py + 29 -0.286312 6 C pz 39 0.281421 9 H s + 22 -0.209559 4 H s 50 -0.199830 11 H s - Vector 21 Occ=0.000000D+00 E= 1.829020D-01 - MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.172690D-01 + MO Center= -2.6D-01, 1.1D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.639426 1 C s 30 -1.639424 6 C s - 22 -0.812042 4 H s 37 0.812041 8 H s - 20 -0.757995 3 H s 24 -0.756754 5 H s - 35 0.757329 7 H s 39 0.757420 9 H s - 7 -0.330831 1 C px 31 -0.317385 6 C px + 45 1.238293 10 C s 6 1.219618 1 C s + 39 -0.699386 9 H s 22 -0.667989 4 H s + 50 -0.657548 11 H s 20 -0.636599 3 H s + 30 0.621325 6 C s 52 -0.612456 12 H s + 24 -0.604128 5 H s 37 -0.514481 8 H s - Vector 22 Occ=0.000000D+00 E= 1.944976D-01 - MO Center= 5.2D-02, 1.3D+00, 1.8D-02, r^2= 5.0D+00 + Vector 19 Occ=0.000000D+00 E= 1.533661D-01 + MO Center= 4.0D-02, 1.9D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.849397 10 C s 50 -1.092210 11 H s - 52 -1.092199 12 H s 6 -0.819540 1 C s - 30 -0.819544 6 C s 22 0.719054 4 H s - 37 0.719058 8 H s 17 -0.467921 2 C py - 47 0.363501 10 C py 8 -0.242852 1 C py + 52 0.874950 12 H s 24 0.830800 5 H s + 46 -0.798427 10 C px 39 -0.670791 9 H s + 50 -0.666945 11 H s 37 0.560752 8 H s + 22 -0.500540 4 H s 8 0.475499 1 C py + 30 -0.446389 6 C s 31 -0.432173 6 C px - Vector 23 Occ=0.000000D+00 E= 1.976049D-01 - MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00 + Vector 20 Occ=0.000000D+00 E= 1.689087D-01 + MO Center= 5.2D-01, -5.4D-01, 4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.977962 1 C pz 33 0.977911 6 C pz - 20 0.937384 3 H s 24 -0.937998 5 H s - 35 -0.937672 7 H s 39 0.937743 9 H s - 18 -0.572111 2 C pz 5 0.280203 1 C pz - 29 0.280179 6 C pz 48 0.239499 10 C pz + 35 1.017474 7 H s 37 -0.922602 8 H s + 24 0.734520 5 H s 32 0.675666 6 C py + 8 0.635518 1 C py 52 -0.489345 12 H s + 22 -0.418390 4 H s 50 0.398667 11 H s + 31 0.387929 6 C px 46 0.389827 10 C px - Vector 24 Occ=0.000000D+00 E= 2.036237D-01 - MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.827025D-01 + MO Center= -7.7D-01, 9.2D-02, -2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.991585 3 H s 24 -0.992546 5 H s - 35 0.991875 7 H s 39 -0.992246 9 H s - 9 0.940373 1 C pz 33 -0.940375 6 C pz - 5 0.243729 1 C pz 29 -0.243726 6 C pz + 6 1.800872 1 C s 45 -1.486715 10 C s + 22 -0.949031 4 H s 20 -0.860577 3 H s + 39 0.768689 9 H s 52 0.709646 12 H s + 24 -0.668065 5 H s 50 0.651570 11 H s + 7 -0.348989 1 C px 48 0.230260 10 C pz - Vector 25 Occ=0.000000D+00 E= 2.354605D-01 - MO Center= 8.4D-03, 2.1D-01, 3.3D-03, r^2= 6.2D+00 + Vector 22 Occ=0.000000D+00 E= 1.899691D-01 + MO Center= -1.5D-01, 3.1D-02, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.052050 4 H s 37 -1.052050 8 H s - 8 -0.881440 1 C py 32 0.858598 6 C py - 50 -0.748882 11 H s 52 0.748883 12 H s - 46 -0.634504 10 C px 20 -0.491806 3 H s - 24 -0.491218 5 H s 35 0.492258 7 H s + 39 0.930347 9 H s 30 0.925017 6 C s + 50 -0.814115 11 H s 20 0.739551 3 H s + 22 -0.687698 4 H s 48 0.668104 10 C pz + 37 -0.627305 8 H s 35 -0.551068 7 H s + 47 0.549425 10 C py 8 0.540779 1 C py - Vector 26 Occ=0.000000D+00 E= 2.484713D-01 - MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00 + Vector 23 Occ=0.000000D+00 E= 1.996101D-01 + MO Center= 5.3D-01, -2.0D-01, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.837244 2 C s 6 -1.078624 1 C s - 30 -1.078624 6 C s 7 -1.022470 1 C px - 31 0.989256 6 C px 17 -0.709716 2 C py - 45 -0.702431 10 C s 32 -0.453607 6 C py - 8 -0.376060 1 C py 47 0.363865 10 C py + 30 1.579387 6 C s 35 -0.957033 7 H s + 45 -0.916629 10 C s 37 -0.885374 8 H s + 52 0.724004 12 H s 22 0.622876 4 H s + 50 0.583974 11 H s 6 -0.562758 1 C s + 9 -0.562881 1 C pz 20 -0.501872 3 H s - Vector 27 Occ=0.000000D+00 E= 3.447343D-01 - MO Center= 9.0D-03, 2.2D-01, 3.3D-03, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.087312D-01 + MO Center= -8.7D-01, 1.7D-01, -5.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.336450 2 C px 46 -1.471682 10 C px - 6 1.121770 1 C s 30 -1.121770 6 C s - 50 -1.105533 11 H s 52 1.105533 12 H s - 32 -0.997830 6 C py 7 0.981951 1 C px - 8 0.925110 1 C py 31 0.905054 6 C px + 20 1.142997 3 H s 39 -0.991904 9 H s + 50 0.941773 11 H s 9 0.909772 1 C pz + 22 -0.841402 4 H s 48 -0.778064 10 C pz + 47 -0.484048 10 C py 15 0.332469 2 C s + 45 -0.301170 10 C s 8 0.297409 1 C py - Vector 28 Occ=0.000000D+00 E= 4.363893D-01 - MO Center= 4.7D-02, 1.2D+00, 1.7D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354158D-01 + MO Center= 1.8D-01, -2.5D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.065903 2 C py 47 2.878332 10 C py - 45 -2.848945 10 C s 15 2.338572 2 C s - 31 -0.876421 6 C px 7 0.842947 1 C px - 22 0.642759 4 H s 37 0.642759 8 H s - 8 -0.451511 1 C py 50 -0.432784 11 H s + 24 1.095480 5 H s 52 -0.978568 12 H s + 35 -0.855605 7 H s 46 0.801866 10 C px + 8 0.683166 1 C py 37 0.666294 8 H s + 45 0.632113 10 C s 22 -0.615942 4 H s + 50 0.584160 11 H s 7 -0.481272 1 C px - Vector 29 Occ=0.000000D+00 E= 6.484032D-01 - MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.568517D-01 + MO Center= -2.6D-01, -4.2D-02, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.561276 6 C px 7 0.528100 1 C px - 27 0.458378 6 C px 3 -0.435851 1 C px - 8 -0.435498 1 C py 32 -0.393517 6 C py - 21 0.361271 4 H s 36 0.361271 8 H s - 43 -0.347769 10 C py 4 0.298672 1 C py + 15 2.872234 2 C s 6 -1.093634 1 C s + 45 -1.093794 10 C s 7 -0.998458 1 C px + 47 1.000093 10 C py 30 -0.740667 6 C s + 16 -0.609842 2 C px 8 -0.547545 1 C py + 46 0.370795 10 C px 39 0.363917 9 H s + + Vector 27 Occ=0.000000D+00 E= 3.447537D-01 + MO Center= 3.0D-01, -1.2D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.784301 2 C py 16 1.379188 2 C px + 7 1.270149 1 C px 45 -1.253147 10 C s + 32 -1.232019 6 C py 37 1.158824 8 H s + 47 1.145785 10 C py 6 1.137615 1 C s + 35 -1.104191 7 H s 18 -0.756163 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.336853D-01 + MO Center= 1.1D+00, -5.9D-01, 4.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.936389 6 C s 16 -2.589309 2 C px + 31 -2.451163 6 C px 15 -2.339253 2 C s + 17 1.307388 2 C py 32 1.161491 6 C py + 18 -1.132515 2 C pz 33 -0.966400 6 C pz + 8 -0.851771 1 C py 46 0.815548 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.499552D-01 + MO Center= -4.3D-01, 1.2D-01, -1.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.585653 10 C px 8 0.580025 1 C py + 42 0.465673 10 C px 4 -0.459383 1 C py + 47 -0.375927 10 C py 9 -0.368728 1 C pz + 23 0.361961 5 H s 51 0.355482 12 H s + 15 -0.332831 2 C s 27 -0.289422 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.888872D-01 + MO Center= -3.7D-01, -5.7D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.061369 1 C px 3 -0.702475 1 C px + 16 0.650117 2 C px 32 -0.539641 6 C py + 46 -0.437585 10 C px 31 -0.413271 6 C px + 6 0.367299 1 C s 48 -0.337453 10 C pz + 27 0.330777 6 C px 15 -0.321548 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.081510D-01 + MO Center= 4.1D-01, -7.0D-02, 5.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.840787 10 C py 29 -0.614788 6 C pz + 9 0.584717 1 C pz 33 0.566651 6 C pz + 43 -0.443419 10 C py 17 0.403981 2 C py + 14 -0.378583 2 C pz 16 -0.324032 2 C px + 5 -0.285887 1 C pz 45 -0.278367 10 C s + + Vector 32 Occ=0.000000D+00 E= 7.192697D-01 + MO Center= 1.6D-01, 1.9D-01, -2.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.712692 2 C px 47 -0.685294 10 C py + 48 0.628150 10 C pz 8 0.620435 1 C py + 15 -0.548377 2 C s 7 0.496845 1 C px + 43 0.498799 10 C py 44 -0.481562 10 C pz + 30 -0.439113 6 C s 18 0.406689 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.673542D-01 + MO Center= -2.2D-01, 1.7D-01, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.939132 10 C pz 9 -0.677225 1 C pz + 47 0.662018 10 C py 44 -0.601661 10 C pz + 8 -0.578250 1 C py 5 0.429898 1 C pz + 18 -0.398069 2 C pz 38 0.347393 9 H s + 19 -0.333240 3 H s 21 0.307788 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.169990D-01 + MO Center= 5.2D-01, -2.0D-01, 2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.674985 2 C px 30 -0.665972 6 C s + 17 -0.642712 2 C py 33 0.594788 6 C pz + 32 0.566839 6 C py 29 -0.533665 6 C pz + 28 -0.508265 6 C py 48 -0.502820 10 C pz + 9 -0.408277 1 C pz 45 0.356716 10 C s + + Vector 35 Occ=0.000000D+00 E= 8.419395D-01 + MO Center= 3.6D-01, 8.2D-02, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.897016 2 C px 17 0.716728 2 C py + 13 -0.662343 2 C py 47 0.608857 10 C py + 30 -0.599685 6 C s 9 -0.494905 1 C pz + 8 0.484709 1 C py 33 -0.424161 6 C pz + 6 0.419346 1 C s 51 -0.410835 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.541894D-01 + MO Center= 9.9D-01, -4.7D-01, 5.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.659980 8 H s 12 0.600335 2 C px + 7 -0.594050 1 C px 16 -0.505139 2 C px + 31 -0.496650 6 C px 34 0.464051 7 H s + 30 -0.419782 6 C s 27 0.400479 6 C px + 17 -0.384496 2 C py 33 -0.352005 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.773010D-01 + MO Center= -1.4D-01, -4.6D-01, 2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.534828 2 C pz 9 -0.947753 1 C pz + 30 -0.777334 6 C s 16 0.737453 2 C px + 45 0.702894 10 C s 14 -0.668429 2 C pz + 46 -0.613889 10 C px 17 -0.600838 2 C py + 47 -0.548162 10 C py 7 -0.543086 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.321805D-01 + MO Center= -1.8D-01, -2.8D-02, -8.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.203660 1 C py 16 1.166570 2 C px + 17 -1.126160 2 C py 48 1.022079 10 C pz + 30 -0.890926 6 C s 46 -0.804916 10 C px + 47 0.730404 10 C py 22 -0.706537 4 H s + 50 -0.709611 11 H s 9 0.697802 1 C pz + + Vector 39 Occ=0.000000D+00 E= 9.782782D-01 + MO Center= -6.8D-01, -3.9D-02, -2.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.872382 2 C px 30 -0.814093 6 C s + 18 0.740830 2 C pz 9 -0.646355 1 C pz + 20 -0.617953 3 H s 8 0.555767 1 C py + 19 0.541474 3 H s 17 -0.500918 2 C py + 38 0.470214 9 H s 21 0.464628 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.925072D-01 + MO Center= 2.2D-01, 1.7D-01, -1.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.461313 10 C px 17 -1.009203 2 C py + 16 -0.963027 2 C px 52 -0.932750 12 H s + 6 -0.798387 1 C s 9 -0.759367 1 C pz + 8 0.719889 1 C py 42 -0.704708 10 C px + 37 -0.693359 8 H s 24 0.669421 5 H s + + Vector 41 Occ=0.000000D+00 E= 1.041809D+00 + MO Center= -6.0D-01, -5.7D-02, -2.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.833691 3 H s 18 0.694561 2 C pz + 19 -0.631585 3 H s 37 -0.555884 8 H s + 21 0.516706 4 H s 39 0.516199 9 H s + 50 -0.516655 11 H s 31 0.511773 6 C px + 49 0.483734 11 H s 22 -0.468891 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.057624D+00 + MO Center= 6.0D-01, -4.5D-01, 4.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.360147 6 C py 37 -1.226993 8 H s + 35 1.209697 7 H s 31 0.897630 6 C px + 22 0.789001 4 H s 46 -0.789915 10 C px + 28 -0.669301 6 C py 8 -0.607241 1 C py + 52 0.553311 12 H s 33 -0.538618 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.085150D+00 + MO Center= -1.4D-01, 5.0D-02, -5.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.883129 9 H s 20 -0.716094 3 H s + 51 0.691896 12 H s 38 -0.600650 9 H s + 23 -0.578158 5 H s 16 0.567683 2 C px + 19 0.530685 3 H s 52 -0.531638 12 H s + 46 -0.462293 10 C px 6 0.432773 1 C s + + Vector 44 Occ=0.000000D+00 E= 1.087448D+00 + MO Center= -7.2D-01, 1.5D-01, -7.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.780395 4 H s 39 0.736545 9 H s + 50 -0.733258 11 H s 49 0.632530 11 H s + 21 -0.625014 4 H s 32 -0.588155 6 C py + 23 0.578153 5 H s 9 -0.568833 1 C pz + 20 -0.505110 3 H s 31 -0.456501 6 C px + + Vector 45 Occ=0.000000D+00 E= 1.117258D+00 + MO Center= -1.7D-01, -3.6D-01, 1.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.112807 5 H s 23 -0.765102 5 H s + 51 -0.655557 12 H s 30 0.620854 6 C s + 35 -0.598056 7 H s 52 0.565594 12 H s + 6 -0.555343 1 C s 16 -0.463483 2 C px + 49 0.434710 11 H s 9 -0.425260 1 C pz + + Vector 46 Occ=0.000000D+00 E= 1.145068D+00 + MO Center= 2.7D-01, 4.9D-01, -2.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.093281 10 C py 52 -1.009497 12 H s + 17 0.906165 2 C py 16 -0.891348 2 C px + 31 -0.790354 6 C px 18 -0.653494 2 C pz + 37 0.634829 8 H s 50 -0.588176 11 H s + 6 -0.573127 1 C s 46 0.534360 10 C px + + Vector 47 Occ=0.000000D+00 E= 1.165846D+00 + MO Center= -1.2D-01, -2.3D-01, 1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.512527 2 C px 30 -1.531071 6 C s + 31 1.296521 6 C px 17 -1.173376 2 C py + 18 1.024016 2 C pz 45 0.909565 10 C s + 8 0.834497 1 C py 35 -0.654741 7 H s + 12 -0.607650 2 C px 15 0.605653 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.431420D+00 + MO Center= 5.0D-01, -3.5D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.356503 6 C s 26 -1.269012 6 C s + 11 -0.927299 2 C s 15 0.878925 2 C s + 16 -0.866643 2 C px 37 -0.635422 8 H s + 35 -0.606655 7 H s 2 -0.555111 1 C s + 45 0.531636 10 C s 41 -0.513928 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514387D+00 + MO Center= 6.8D-01, -4.6D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.102214 2 C py 32 -2.260656 6 C py + 16 2.242275 2 C px 45 -1.642947 10 C s + 31 -1.461069 6 C px 18 -1.353779 2 C pz + 6 1.330089 1 C s 33 1.050351 6 C pz + 35 -0.823039 7 H s 7 0.817231 1 C px + + Vector 50 Occ=0.000000D+00 E= 1.756290D+00 + MO Center= 4.0D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.562380 6 C s 6 -2.259673 1 C s + 16 -1.804531 2 C px 45 -1.768387 10 C s + 15 -1.556606 2 C s 26 -1.270154 6 C s + 2 1.015722 1 C s 41 0.974616 10 C s + 31 -0.813403 6 C px 32 0.744409 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.898168D+00 + MO Center= 1.8D-01, 3.2D-02, 3.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.146697 2 C s 45 -3.003828 10 C s + 30 -2.485468 6 C s 6 -2.067347 1 C s + 11 -1.656695 2 C s 41 1.065722 10 C s + 2 0.717733 1 C s 31 0.669264 6 C px + 47 0.597460 10 C py 16 0.529584 2 C px + + Vector 52 Occ=0.000000D+00 E= 2.047200D+00 + MO Center= -5.9D-01, 5.3D-02, -1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.332397 1 C s 45 -3.766484 10 C s + 17 2.176622 2 C py 16 1.663456 2 C px + 2 -1.569686 1 C s 41 1.422664 10 C s + 18 -0.831995 2 C pz 7 0.818730 1 C px + 47 0.779978 10 C py 32 -0.748740 6 C py center of mass -------------- - x = 0.00180087 y = 0.04502249 z = 0.00066008 + x = 0.16164811 y = -0.23647184 z = 0.10727350 moments of inertia (a.u.) ------------------ - 201.196423322045 0.342063825592 19.037135197264 - 0.342063825592 216.739320386373 -3.315896106285 - 19.037135197264 -3.315896106285 391.522915830328 + 207.823672786277 -23.165995600798 -21.416955486769 + -23.165995600798 246.846944232850 73.420212137775 + -21.416955486769 73.420212137775 340.049155610363 Multipole analysis of the density --------------------------------- @@ -94722,19 +164836,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.007890 -0.003945 -0.003945 0.000000 - 1 0 1 0 -0.197198 -0.098599 -0.098599 -0.000000 - 1 0 0 1 -0.002914 -0.001457 -0.001457 -0.000000 + 1 1 0 0 -0.161332 -2.118810 -2.118810 4.076287 + 1 0 1 0 0.047610 3.613018 3.613018 -7.178426 + 1 0 0 1 -0.099166 -1.408965 -1.408965 2.718764 - 2 2 0 0 -18.856011 -76.172992 -76.172992 133.489973 - 2 1 1 0 -0.006489 0.150941 0.150941 -0.308371 - 2 1 0 1 -0.201907 5.955286 5.955286 -12.112479 - 2 0 2 0 -19.092299 -70.214264 -70.214264 121.336229 - 2 0 1 1 0.034132 -1.021121 -1.021121 2.076375 - 2 0 0 2 -20.874039 -16.642309 -16.642309 12.410579 + 2 2 0 0 -19.156640 -71.290831 -71.290831 123.425022 + 2 1 1 0 0.414780 -7.179650 -7.179650 14.774080 + 2 1 0 1 0.032636 -6.514153 -6.514153 13.060941 + 2 0 2 0 -19.478917 -60.041330 -60.041330 100.603742 + 2 0 1 1 -0.475895 23.057279 23.057279 -46.590454 + 2 0 0 2 -20.493895 -30.377679 -30.377679 40.261463 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -94755,28 +164930,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.457175 -1.199506 0.220930 -0.000038 0.000049 0.000004 - 2 C 0.009778 0.244424 0.003594 -0.000000 -0.000007 -0.000001 - 3 H -2.749358 -2.391548 -1.452883 0.000013 -0.000015 0.000010 - 4 H -4.068302 0.082635 0.405727 0.000004 -0.000009 0.000001 - 5 H -2.418913 -2.455680 1.872750 0.000013 -0.000018 -0.000016 - 6 C 2.353812 -1.384911 -0.258694 0.000042 0.000046 -0.000001 - 7 H 2.547457 -2.645466 1.378826 -0.000015 -0.000015 -0.000011 - 8 H 4.062470 -0.230675 -0.407001 -0.000004 -0.000008 -0.000000 - 9 H 2.217678 -2.584608 -1.946935 -0.000013 -0.000016 0.000014 - 10 C 0.110544 2.763990 0.040386 -0.000000 0.000001 -0.000001 - 11 H -1.582420 3.907580 0.229291 -0.000011 -0.000004 0.000001 - 12 H 1.889630 3.773778 -0.117073 0.000011 -0.000005 -0.000001 + 1 C -2.260971 -1.549370 0.356206 -0.000092 0.000816 -0.002982 + 2 C 0.301251 -0.280086 0.271513 -0.001160 0.001568 -0.004449 + 3 H -2.902546 -2.094081 -1.548082 -0.002579 -0.001487 -0.000830 + 4 H -3.690208 -0.265326 1.129159 0.000720 -0.000247 -0.001304 + 5 H -2.181468 -3.248200 1.518862 0.001741 0.002531 -0.001589 + 6 C 2.417994 -1.318080 1.126411 -0.000913 0.000133 -0.008721 + 7 H 2.388459 -3.063732 2.175400 -0.003043 0.006674 -0.000203 + 8 H 4.212520 -0.353243 0.901379 -0.001518 0.001592 -0.001947 + 9 H 0.060693 1.367491 -3.105131 0.008371 -0.021581 0.009163 + 10 C 0.373943 2.135848 -1.204161 -0.002049 0.003391 0.001827 + 11 H -1.033147 3.502098 -0.499028 0.001423 0.004783 0.011405 + 12 H 2.228682 3.046693 -1.153609 -0.000901 0.001827 -0.000369 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.09 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 1 - neb: final energy -156.37324321788495 + neb: final energy -156.36598747812050 neb: running bead 2 NWChem DFT Module @@ -94786,6 +164961,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -94802,9 +164987,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -94833,7 +165018,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -94845,321 +165030,569 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 675.8 - Time prior to 1st pass: 675.8 + Time after variat. SCF: 111.3 + Time prior to 1st pass: 111.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.915D+05 #integrals = 8.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3714063418 -2.76D+02 8.28D-08 1.01D-11 676.7 - d= 0,ls=0.0,diis 2 -156.3714063418 2.27D-13 4.52D-08 1.36D-11 677.0 - d= 0,ls=0.0,diis 3 -156.3714063418 -1.93D-12 5.14D-09 1.28D-13 677.3 - d= 0,ls=0.0,diis 4 -156.3714063418 1.19D-12 1.11D-09 2.32D-15 677.6 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 5 -156.3714063418 -7.96D-13 1.74D-10 5.56D-17 677.9 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3714063418 -5.68D-14 1.38D-10 1.78D-17 678.2 - d= 0,ls=0.0,diis 7 -156.3714063418 2.27D-13 1.48D-10 2.08D-17 678.5 + d= 0,ls=0.0,diis 1 -156.3694557882 -2.76D+02 4.59D-07 2.23D-10 111.4 + d= 0,ls=0.0,diis 2 -156.3694557882 -6.76D-12 2.06D-07 2.32D-10 111.4 - Total DFT energy = -156.371406341843 - One electron energy = -445.192366113470 - Coulomb energy = 193.865444306974 - Exchange-Corr. energy = -24.594749617083 - Nuclear repulsion energy = 119.550265081737 + Total DFT energy = -156.369455788191 + One electron energy = -445.817205239862 + Coulomb energy = 194.184926338213 + Exchange-Corr. energy = -24.604701865764 + Nuclear repulsion energy = 119.867524979222 - Numeric. integr. density = 31.999984398120 + Numeric. integr. density = 31.999990386705 - Total iterative time = 2.7s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010089D+01 - MO Center= 6.0D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012695D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985097 10 C s + 10 0.985377 2 C s 11 0.110218 2 C s + 15 -0.096236 2 C s 30 0.033617 6 C s + 1 -0.026864 1 C s - Vector 5 Occ=2.000000D+00 E=-8.048882D-01 - MO Center= 2.3D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011363D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 8.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.332913 2 C s 30 0.243421 6 C s - 6 0.234515 1 C s 45 0.196406 10 C s - 11 0.171301 2 C s 10 -0.162178 2 C s + 1 0.981822 1 C s 2 0.112306 1 C s + 6 -0.095255 1 C s 40 -0.091402 10 C s - Vector 6 Occ=2.000000D+00 E=-6.903670D-01 - MO Center= -2.8D-01, -5.9D-01, 3.4D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011073D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.505168 1 C s 30 -0.409903 6 C s - 1 -0.165606 1 C s 2 0.156706 1 C s + 40 0.981786 10 C s 41 0.111992 10 C s + 45 -0.093614 10 C s 1 0.090080 1 C s - Vector 7 Occ=2.000000D+00 E=-6.787740D-01 - MO Center= 2.3D-01, 3.7D-01, -5.8D-03, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.009879D+01 + MO Center= 1.3D+00, -6.9D-01, 6.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.414539 10 C s 30 -0.357230 6 C s - 6 -0.215378 1 C s 13 0.196732 2 C py - 41 0.171536 10 C s 40 -0.162984 10 C s + 25 0.985161 6 C s 26 0.106596 6 C s + 30 -0.081675 6 C s 15 0.025664 2 C s - Vector 8 Occ=2.000000D+00 E=-5.189717D-01 - MO Center= 2.2D-02, 4.5D-01, 1.5D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.068592D-01 + MO Center= 1.2D-01, -1.1D-01, 5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468681 2 C s 45 -0.283422 10 C s - 43 -0.209023 10 C py 30 -0.190781 6 C s - 6 -0.186816 1 C s + 15 0.332683 2 C s 45 0.247149 10 C s + 6 0.229556 1 C s 30 0.194996 6 C s + 11 0.171207 2 C s 10 -0.162526 2 C s + 26 0.112097 6 C s 40 -0.103465 10 C s + 41 0.102397 10 C s 25 -0.101466 6 C s - Vector 9 Occ=2.000000D+00 E=-4.525897D-01 - MO Center= 1.7D-02, 4.8D-01, 3.1D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.911905D-01 + MO Center= -5.7D-01, -8.9D-02, -1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.272242 10 C px 12 0.205779 2 C px - 28 0.182700 6 C py 46 0.175980 10 C px - 49 -0.158709 11 H s 4 -0.157256 1 C py - 16 0.150017 2 C px + 6 0.508424 1 C s 45 -0.409639 10 C s + 1 -0.166159 1 C s 2 0.157033 1 C s + 40 0.133569 10 C s 41 -0.125410 10 C s + 23 0.101006 5 H s 12 -0.100290 2 C px + 13 -0.100689 2 C py 19 0.093812 3 H s - Vector 10 Occ=2.000000D+00 E=-4.436670D-01 - MO Center= -3.5D-02, 1.3D-01, 4.9D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786885D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.227826 2 C py 43 -0.211929 10 C py - 27 0.206389 6 C px 3 -0.184780 1 C px - 21 0.155288 4 H s 17 0.153061 2 C py + 30 0.414873 6 C s 45 -0.352244 10 C s + 6 -0.214639 1 C s 26 0.172740 6 C s + 25 -0.164254 6 C s 12 0.152268 2 C px + 40 0.114781 10 C s 41 -0.109864 10 C s + 34 0.097703 7 H s 13 -0.097112 2 C py - Vector 11 Occ=2.000000D+00 E=-4.316329D-01 - MO Center= 4.0D-02, -7.6D-01, -5.0D-02, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.182734D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.258649 6 C pz 5 0.238318 1 C pz - 33 0.189723 6 C pz 9 0.174812 1 C pz - 14 0.158657 2 C pz 38 -0.155820 9 H s + 15 0.470102 2 C s 30 -0.279300 6 C s + 45 -0.198396 10 C s 6 -0.186441 1 C s + 27 -0.179418 6 C px 3 0.146531 1 C px + 43 -0.143145 10 C py 11 0.137741 2 C s + 10 -0.134241 2 C s 36 -0.125762 8 H s - Vector 12 Occ=2.000000D+00 E=-3.843749D-01 - MO Center= -1.6D-01, -9.5D-01, -8.2D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.517775D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.290961 1 C pz 29 -0.264530 6 C pz - 9 0.233072 1 C pz 33 -0.212299 6 C pz - 19 -0.182048 3 H s 20 -0.167782 3 H s - 38 0.165448 9 H s + 28 0.225499 6 C py 3 -0.165777 1 C px + 34 -0.158616 7 H s 32 0.142183 6 C py + 13 0.138312 2 C py 12 0.135469 2 C px + 36 0.133860 8 H s 35 -0.127109 7 H s + 42 0.121369 10 C px 43 -0.121739 10 C py - Vector 13 Occ=2.000000D+00 E=-3.703141D-01 - MO Center= -4.6D-01, -1.4D-02, 1.2D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.443068D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.264622 1 C py 8 0.209221 1 C py - 42 0.197353 10 C px 21 0.191472 4 H s - 22 0.179744 4 H s + 27 0.193131 6 C px 4 0.187324 1 C py + 42 -0.178756 10 C px 12 -0.177177 2 C px + 23 -0.150302 5 H s 51 -0.149598 12 H s + 30 0.137962 6 C s 43 -0.137260 10 C py + 8 0.133285 1 C py 46 -0.131420 10 C px - Vector 14 Occ=2.000000D+00 E=-3.641159D-01 - MO Center= 5.2D-01, -2.1D-01, 1.7D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.360596D-01 + MO Center= -4.2D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.275297 6 C py 13 0.261284 2 C py - 43 -0.236782 10 C py 32 -0.222478 6 C py - 17 0.164797 2 C py 36 -0.161185 8 H s - 37 -0.155861 8 H s 4 -0.153767 1 C py + 44 0.234114 10 C pz 38 -0.169223 9 H s + 48 0.168541 10 C pz 5 0.161380 1 C pz + 39 -0.150237 9 H s 4 0.144083 1 C py + 21 0.128927 4 H s 49 0.128543 11 H s + 43 0.126327 10 C py 9 0.117835 1 C pz - Vector 15 Occ=2.000000D+00 E=-3.338035D-01 - MO Center= 6.0D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.878203D-01 + MO Center= -8.5D-01, -6.8D-03, -3.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.294634 2 C px 3 -0.241084 1 C px - 27 -0.232515 6 C px 16 0.203281 2 C px - 7 -0.194097 1 C px 31 -0.183872 6 C px - 42 -0.179799 10 C px 50 0.156756 11 H s - 46 -0.153095 10 C px + 5 0.277486 1 C pz 9 0.221657 1 C pz + 19 -0.192372 3 H s 44 -0.190322 10 C pz + 20 -0.177600 3 H s 48 -0.152272 10 C pz + 21 0.151385 4 H s 38 0.149074 9 H s + 43 -0.148428 10 C py 49 -0.140877 11 H s - Vector 16 Occ=2.000000D+00 E=-2.410484D-01 - MO Center= 2.6D-02, 6.4D-01, 3.1D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.701893D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376015 10 C pz 44 0.348043 10 C pz - 18 0.312812 2 C pz 14 0.308942 2 C pz + 4 0.210006 1 C py 23 -0.196491 5 H s + 27 -0.193476 6 C px 24 -0.184001 5 H s + 8 0.170824 1 C py 3 -0.166229 1 C px + 42 0.146453 10 C px 5 -0.143089 1 C pz + 36 -0.142905 8 H s 37 -0.142122 8 H s - Vector 17 Occ=0.000000D+00 E= 3.539947D-02 - MO Center= 3.3D-03, 5.6D-01, 2.9D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.598601D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635320 10 C pz 18 0.615159 2 C pz - 14 0.373376 2 C pz 44 -0.339686 10 C pz - 20 0.331064 3 H s 39 0.309109 9 H s - 24 -0.207720 5 H s 35 -0.193362 7 H s + 42 0.270407 10 C px 12 -0.231709 2 C px + 46 0.225492 10 C px 51 0.182462 12 H s + 52 0.181180 12 H s 3 0.177839 1 C px + 27 0.158177 6 C px 16 -0.143813 2 C px + 50 -0.144240 11 H s 7 0.136801 1 C px - Vector 18 Occ=0.000000D+00 E= 1.186879D-01 - MO Center= 1.4D-02, -3.5D-01, 5.6D-03, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.333942D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.252415 1 C s 30 1.199037 6 C s - 37 -0.676577 8 H s 24 -0.667353 5 H s - 22 -0.662774 4 H s 45 0.653735 10 C s - 35 -0.632992 7 H s 20 -0.612712 3 H s - 39 -0.604012 9 H s 52 -0.557066 12 H s + 13 0.253312 2 C py 43 -0.216768 10 C py + 17 0.175483 2 C py 3 -0.173854 1 C px + 44 0.170058 10 C pz 47 -0.166263 10 C py + 35 0.165419 7 H s 4 -0.158901 1 C py + 28 -0.153915 6 C py 34 0.149521 7 H s - Vector 19 Occ=0.000000D+00 E= 1.577589D-01 - MO Center= 2.5D-01, -3.4D-01, 3.7D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.407963D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.863483 8 H s 8 -0.726224 1 C py - 32 -0.722656 6 C py 35 -0.696282 7 H s - 22 0.691781 4 H s 24 -0.686173 5 H s - 39 -0.623206 9 H s 52 0.611656 12 H s - 20 -0.545692 3 H s 45 -0.455163 10 C s + 33 0.329320 6 C pz 29 0.303175 6 C pz + 18 0.282192 2 C pz 14 0.272941 2 C pz + 32 0.184327 6 C py 28 0.173622 6 C py + 13 0.136616 2 C py 17 0.135795 2 C py + 39 0.133018 9 H s 20 0.127801 3 H s - Vector 20 Occ=0.000000D+00 E= 1.676078D-01 - MO Center= -2.8D-01, 7.0D-01, 7.1D-02, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.752504D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.061653 11 H s 52 -0.863141 12 H s - 46 0.826439 10 C px 22 0.678931 4 H s - 7 0.635248 1 C px 31 0.482503 6 C px - 6 0.469273 1 C s 30 -0.452202 6 C s - 24 -0.426719 5 H s 37 -0.401867 8 H s + 33 -0.551654 6 C pz 18 0.536878 2 C pz + 20 0.339560 3 H s 14 0.326845 2 C pz + 32 -0.319582 6 C py 17 0.297542 2 C py + 39 0.291745 9 H s 29 -0.290146 6 C pz + 22 -0.212638 4 H s 50 -0.200422 11 H s - Vector 21 Occ=0.000000D+00 E= 1.838094D-01 - MO Center= -2.0D-01, -8.0D-01, -8.0D-02, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.183333D-01 + MO Center= -2.3D-01, 6.7D-02, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.735626 1 C s 30 -1.574984 6 C s - 22 -0.880109 4 H s 20 -0.838008 3 H s - 39 0.823601 9 H s 35 0.736027 7 H s - 24 -0.685498 5 H s 37 0.677338 8 H s - 7 -0.321857 1 C px 16 0.296902 2 C px + 6 1.242180 1 C s 45 1.221287 10 C s + 22 -0.667116 4 H s 39 -0.652684 9 H s + 52 -0.647299 12 H s 24 -0.639116 5 H s + 30 0.639038 6 C s 50 -0.641865 11 H s + 20 -0.630217 3 H s 37 -0.534857 8 H s - Vector 22 Occ=0.000000D+00 E= 1.886465D-01 - MO Center= 1.3D-01, 1.9D-01, -2.1D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.556286D-01 + MO Center= -3.8D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.267612 10 C s 39 0.838138 9 H s - 52 -0.804198 12 H s 30 -0.784864 6 C s - 50 -0.772125 11 H s 33 0.672657 6 C pz - 24 -0.590630 5 H s 20 0.580888 3 H s - 37 0.578593 8 H s 9 0.569884 1 C pz + 52 0.863823 12 H s 46 -0.799271 10 C px + 24 0.779307 5 H s 50 -0.679744 11 H s + 39 -0.654273 9 H s 22 -0.599053 4 H s + 37 0.564943 8 H s 8 0.481851 1 C py + 20 -0.476454 3 H s 30 -0.441186 6 C s - Vector 23 Occ=0.000000D+00 E= 2.006591D-01 - MO Center= -3.6D-01, -8.5D-02, 1.3D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.684982D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.246277 10 C s 9 -0.914396 1 C pz - 20 -0.870742 3 H s 24 0.857188 5 H s - 50 -0.776313 11 H s 52 -0.631419 12 H s - 30 -0.610536 6 C s 35 0.575364 7 H s - 33 -0.554827 6 C pz 37 0.494065 8 H s + 35 1.029624 7 H s 37 -0.909570 8 H s + 24 0.703887 5 H s 32 0.680241 6 C py + 8 0.609749 1 C py 52 -0.467950 12 H s + 22 -0.411876 4 H s 50 0.402351 11 H s + 6 0.393193 1 C s 46 0.386232 10 C px - Vector 24 Occ=0.000000D+00 E= 2.056679D-01 - MO Center= 2.4D-01, -1.1D+00, -7.8D-02, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.834435D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.111094 7 H s 39 1.056709 9 H s - 33 1.034129 6 C pz 20 -0.897533 3 H s - 9 -0.805815 1 C pz 24 0.806134 5 H s - 30 0.307084 6 C s 37 -0.283235 8 H s - 45 -0.278986 10 C s 29 0.266755 6 C pz + 6 1.777385 1 C s 45 -1.545300 10 C s + 20 -0.846841 3 H s 22 -0.837289 4 H s + 39 0.790727 9 H s 24 -0.762867 5 H s + 50 0.710885 11 H s 52 0.700675 12 H s + 7 -0.303356 1 C px 47 -0.235759 10 C py - Vector 25 Occ=0.000000D+00 E= 2.352553D-01 - MO Center= 9.8D-02, 1.6D-01, 9.5D-02, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.902815D-01 + MO Center= 1.1D-01, -9.3D-02, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -1.055540 8 H s 22 1.012383 4 H s - 32 0.924270 6 C py 8 -0.803429 1 C py - 50 -0.763084 11 H s 52 0.724140 12 H s - 46 -0.635022 10 C px 24 -0.615709 5 H s - 35 0.567523 7 H s 30 0.498508 6 C s + 30 1.125209 6 C s 39 0.884986 9 H s + 37 -0.737618 8 H s 20 0.674312 3 H s + 35 -0.671631 7 H s 50 -0.658823 11 H s + 22 -0.642147 4 H s 45 -0.617750 10 C s + 48 0.586893 10 C pz 8 0.516445 1 C py - Vector 26 Occ=0.000000D+00 E= 2.527730D-01 - MO Center= -8.5D-02, -3.4D-01, 1.3D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.998201D-01 + MO Center= 1.9D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.848553 2 C s 6 -1.135371 1 C s - 30 -1.043166 6 C s 31 1.048045 6 C px - 7 -0.977894 1 C px 45 -0.725521 10 C s - 17 -0.703198 2 C py 8 -0.558950 1 C py - 47 0.375177 10 C py 52 0.291426 12 H s + 30 1.428758 6 C s 35 -0.878283 7 H s + 45 -0.779105 10 C s 37 -0.768326 8 H s + 22 0.736977 4 H s 9 -0.687895 1 C pz + 20 -0.663131 3 H s 50 0.625413 11 H s + 52 0.625374 12 H s 6 -0.526224 1 C s - Vector 27 Occ=0.000000D+00 E= 3.454881D-01 - MO Center= 8.1D-02, 2.2D-01, 6.2D-03, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.075905D-01 + MO Center= -8.2D-01, 3.1D-01, -5.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.332140 2 C px 46 -1.473348 10 C px - 30 -1.149940 6 C s 52 1.143474 12 H s - 6 1.090841 1 C s 50 -1.077629 11 H s - 32 -0.986905 6 C py 31 0.951613 6 C px - 8 0.941346 1 C py 7 0.927889 1 C px + 20 1.059638 3 H s 39 -1.030961 9 H s + 50 1.006156 11 H s 22 -0.839270 4 H s + 9 0.832264 1 C pz 48 -0.807975 10 C pz + 47 -0.529184 10 C py 8 0.328430 1 C py + 45 -0.266782 10 C s 52 0.261148 12 H s - Vector 28 Occ=0.000000D+00 E= 4.309463D-01 - MO Center= 4.8D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354377D-01 + MO Center= 2.1D-01, -1.8D-01, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.090962 2 C py 45 -2.901720 10 C s - 47 2.844945 10 C py 15 2.301901 2 C s - 7 0.877314 1 C px 31 -0.865873 6 C px - 37 0.630558 8 H s 22 0.604811 4 H s - 6 0.496707 1 C s 30 0.412386 6 C s + 24 1.064618 5 H s 52 -1.013143 12 H s + 35 -0.818196 7 H s 46 0.820325 10 C px + 37 0.691079 8 H s 8 0.678928 1 C py + 22 -0.609108 4 H s 45 0.575079 10 C s + 50 0.570180 11 H s 32 -0.479281 6 C py - Vector 29 Occ=0.000000D+00 E= 6.511303D-01 - MO Center= -5.9D-02, -5.1D-01, 2.5D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.551814D-01 + MO Center= -2.5D-01, -3.5D-02, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.581416 6 C px 8 0.508553 1 C py - 27 -0.465702 6 C px 7 -0.454196 1 C px - 3 0.399796 1 C px 21 -0.371825 4 H s - 43 0.362102 10 C py 36 -0.350608 8 H s - 4 -0.327391 1 C py 32 0.316450 6 C py + 15 2.868388 2 C s 6 -1.109463 1 C s + 45 -1.080031 10 C s 7 -0.998387 1 C px + 47 0.975438 10 C py 30 -0.735180 6 C s + 16 -0.607338 2 C px 8 -0.533791 1 C py + 48 -0.376560 10 C pz 46 0.367056 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.453740D-01 + MO Center= 2.9D-01, -1.4D-01, 9.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.789762 2 C py 16 1.350658 2 C px + 7 1.276961 1 C px 32 -1.213108 6 C py + 45 -1.210466 10 C s 37 1.151376 8 H s + 47 1.139381 10 C py 6 1.123854 1 C s + 35 -1.096719 7 H s 18 -0.770570 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332877D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922701 6 C s 16 -2.593236 2 C px + 31 -2.435198 6 C px 15 -2.327900 2 C s + 17 1.274201 2 C py 32 1.169988 6 C py + 18 -1.152210 2 C pz 33 -0.984702 6 C pz + 8 -0.853505 1 C py 46 0.816560 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.502937D-01 + MO Center= -4.0D-01, 9.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587018 10 C px 8 0.569960 1 C py + 42 0.460206 10 C px 4 -0.452430 1 C py + 9 -0.370220 1 C pz 23 0.365709 5 H s + 51 0.355162 12 H s 47 -0.346791 10 C py + 15 -0.307232 2 C s 27 -0.302369 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898121D-01 + MO Center= -3.6D-01, -5.6D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.069726 1 C px 3 -0.702482 1 C px + 16 0.632216 2 C px 32 -0.563115 6 C py + 46 -0.447390 10 C px 31 -0.410362 6 C px + 6 0.358014 1 C s 48 -0.352366 10 C pz + 27 0.319472 6 C px 15 -0.294813 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.049260D-01 + MO Center= 4.0D-01, -5.0D-02, 4.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.822711 10 C py 29 -0.604809 6 C pz + 9 0.571598 1 C pz 33 0.552026 6 C pz + 43 -0.447144 10 C py 14 -0.386914 2 C pz + 17 0.382598 2 C py 16 -0.322469 2 C px + 49 -0.282830 11 H s 5 -0.274166 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.175777D-01 + MO Center= 1.7D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.707644 2 C px 47 -0.701079 10 C py + 48 0.651951 10 C pz 8 0.610494 1 C py + 15 -0.578060 2 C s 43 0.504451 10 C py + 7 0.494276 1 C px 44 -0.480806 10 C pz + 30 -0.435918 6 C s 18 0.414716 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675602D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925607 10 C pz 9 -0.744936 1 C pz + 47 0.604991 10 C py 44 -0.583113 10 C pz + 8 -0.578756 1 C py 5 0.459087 1 C pz + 19 -0.342820 3 H s 38 0.341529 9 H s + 4 0.319464 1 C py 21 0.310096 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.155209D-01 + MO Center= 6.0D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.694095 6 C pz 29 -0.613331 6 C pz + 17 -0.567130 2 C py 32 0.536716 6 C py + 16 0.519640 2 C px 30 -0.494211 6 C s + 28 -0.476876 6 C py 48 -0.454295 10 C pz + 14 0.323938 2 C pz 9 -0.321591 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.427782D-01 + MO Center= 3.8D-01, -7.1D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.814738 2 C px 17 0.763185 2 C py + 13 -0.644549 2 C py 47 0.635755 10 C py + 30 -0.542261 6 C s 8 0.515786 1 C py + 34 0.474795 7 H s 48 -0.458355 10 C pz + 9 -0.391297 1 C pz 51 -0.376538 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522925D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.648380 1 C px 36 -0.645342 8 H s + 12 -0.586172 2 C px 31 0.494628 6 C px + 17 0.469692 2 C py 30 0.462857 6 C s + 16 0.458388 2 C px 34 -0.436820 7 H s + 27 -0.412002 6 C px 46 0.345683 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.820966D-01 + MO Center= -9.7D-02, -3.2D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.545845 2 C pz 9 -1.016483 1 C pz + 16 1.019920 2 C px 30 -0.957267 6 C s + 45 0.741860 10 C s 46 -0.707480 10 C px + 14 -0.629353 2 C pz 6 0.577092 1 C s + 17 -0.534963 2 C py 7 -0.484362 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.330960D-01 + MO Center= -1.8D-01, -2.6D-02, -8.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.195795 1 C py 16 1.181787 2 C px + 17 -1.096979 2 C py 48 0.994887 10 C pz + 30 -0.883781 6 C s 46 -0.829603 10 C px + 9 0.725055 1 C pz 22 -0.711080 4 H s + 47 0.714331 10 C py 50 -0.705220 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.761755D-01 + MO Center= -6.5D-01, 2.3D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915245 2 C px 30 -0.809791 6 C s + 18 0.686249 2 C pz 20 -0.549900 3 H s + 9 -0.538549 1 C pz 19 0.533439 3 H s + 8 0.520945 1 C py 17 -0.496343 2 C py + 38 0.484055 9 H s 21 0.475229 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.935719D-01 + MO Center= 1.9D-01, 8.4D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.425887 10 C px 17 -1.019448 2 C py + 16 -0.925206 2 C px 52 -0.895628 12 H s + 6 -0.781025 1 C s 8 0.767416 1 C py + 9 -0.771079 1 C pz 24 0.706339 5 H s + 37 -0.696324 8 H s 42 -0.682691 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042243D+00 + MO Center= -6.1D-01, -3.5D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.828635 3 H s 18 0.697533 2 C pz + 19 -0.635398 3 H s 50 -0.532438 11 H s + 39 0.528152 9 H s 37 -0.520611 8 H s + 21 0.515612 4 H s 22 -0.484147 4 H s + 49 0.486554 11 H s 31 0.477863 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056069D+00 + MO Center= 6.5D-01, -4.6D-01, 4.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386053 6 C py 35 1.231423 7 H s + 37 -1.227872 8 H s 31 0.885839 6 C px + 46 -0.790181 10 C px 22 0.761411 4 H s + 28 -0.684307 6 C py 8 -0.595780 1 C py + 52 0.552382 12 H s 33 -0.544380 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.083934D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.129228 9 H s 20 -0.911896 3 H s + 50 -0.748812 11 H s 38 -0.740765 9 H s + 22 0.685036 4 H s 19 0.546746 3 H s + 48 0.490040 10 C pz 9 -0.455539 1 C pz + 49 0.435404 11 H s 44 -0.424314 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088148D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816507 5 H s 24 -0.616374 5 H s + 32 -0.599426 6 C py 51 -0.575597 12 H s + 46 0.508838 10 C px 31 -0.496116 6 C px + 49 0.481466 11 H s 21 -0.470218 4 H s + 22 0.454406 4 H s 50 -0.427762 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115792D+00 + MO Center= 1.3D-01, -1.9D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.021475 5 H s 51 -0.753699 12 H s + 52 0.752940 12 H s 23 -0.716348 5 H s + 35 -0.619278 7 H s 30 0.545416 6 C s + 37 -0.527862 8 H s 6 -0.500138 1 C s + 31 0.500015 6 C px 16 -0.372440 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147254D+00 + MO Center= -1.4D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.023837 10 C py 52 -0.960410 12 H s + 17 0.684990 2 C py 6 -0.610120 1 C s + 24 0.603939 5 H s 46 0.593588 10 C px + 50 -0.595861 11 H s 16 -0.581929 2 C px + 31 -0.541955 6 C px 8 0.529469 1 C py + + Vector 47 Occ=0.000000D+00 E= 1.164309D+00 + MO Center= 8.4D-03, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.622506 2 C px 30 -1.589601 6 C s + 31 1.381336 6 C px 17 -1.292000 2 C py + 18 1.144485 2 C pz 45 0.855721 10 C s + 8 0.773594 1 C py 35 -0.725249 7 H s + 15 0.640507 2 C s 12 -0.636929 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.428962D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.332558 6 C s 26 -1.261945 6 C s + 11 -0.926780 2 C s 15 0.882501 2 C s + 16 -0.846263 2 C px 37 -0.627856 8 H s + 35 -0.600508 7 H s 2 -0.548919 1 C s + 45 0.544717 10 C s 41 -0.529019 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516524D+00 + MO Center= 6.6D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.090534 2 C py 32 -2.266212 6 C py + 16 2.240951 2 C px 45 -1.598143 10 C s + 31 -1.440898 6 C px 18 -1.343381 2 C pz + 6 1.306500 1 C s 33 1.039117 6 C pz + 7 0.824882 1 C px 35 -0.821604 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752733D+00 + MO Center= 4.3D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.630399 6 C s 6 -2.187348 1 C s + 16 -1.827665 2 C px 45 -1.767964 10 C s + 15 -1.648976 2 C s 26 -1.284533 6 C s + 2 0.983049 1 C s 41 0.971203 10 C s + 31 -0.832500 6 C px 32 0.730543 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904158D+00 + MO Center= 1.4D-01, -6.1D-03, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.095378 2 C s 45 -2.931604 10 C s + 30 -2.378043 6 C s 6 -2.265542 1 C s + 11 -1.650798 2 C s 41 1.037452 10 C s + 2 0.789949 1 C s 31 0.641759 6 C px + 47 0.559324 10 C py 7 -0.548871 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.043982D+00 + MO Center= -5.8D-01, 8.4D-02, -1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.257286 1 C s 45 -3.850538 10 C s + 17 2.183044 2 C py 16 1.650029 2 C px + 2 -1.554373 1 C s 41 1.440595 10 C s + 18 -0.874747 2 C pz 7 0.795521 1 C px + 32 -0.796359 6 C py 47 0.760360 10 C py center of mass -------------- - x = -0.00793956 y = 0.04747956 z = 0.04824463 + x = 0.16205953 y = -0.23535594 z = 0.10862371 moments of inertia (a.u.) ------------------ - 200.761985642807 -3.773686267203 18.653500067425 - -3.773686267203 213.975659134774 -0.252894404101 - 18.653500067425 -0.252894404101 388.203881937125 + 209.344611664534 -23.035601904667 -22.039174988220 + -23.035601904667 248.394565447506 74.752271458375 + -22.039174988220 74.752271458375 340.372224794675 Multipole analysis of the density --------------------------------- @@ -95168,19 +165601,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.022632 0.139815 0.139815 -0.302262 - 1 0 1 0 -0.201406 -0.126371 -0.126371 0.051335 - 1 0 0 1 -0.070884 -0.638862 -0.638862 1.206840 + 1 1 0 0 -0.159425 -2.114942 -2.114942 4.070458 + 1 0 1 0 0.046001 3.577651 3.577651 -7.109301 + 1 0 0 1 -0.113046 -1.409142 -1.409142 2.705239 - 2 2 0 0 -18.865757 -75.256290 -75.256290 131.646823 - 2 1 1 0 0.051584 -1.139738 -1.139738 2.331059 - 2 1 0 1 -0.164171 5.848565 5.848565 -11.861300 - 2 0 2 0 -19.192890 -70.014009 -70.014009 120.835128 - 2 0 1 1 -0.147809 -0.044589 -0.044589 -0.058631 - 2 0 0 2 -20.865914 -16.673581 -16.673581 12.481248 + 2 2 0 0 -19.121782 -71.350572 -71.350572 123.579362 + 2 1 1 0 0.363969 -7.118548 -7.118548 14.601066 + 2 1 0 1 0.060925 -6.699465 -6.699465 13.459855 + 2 0 2 0 -19.440594 -60.143010 -60.143010 100.845426 + 2 0 1 1 -0.574866 23.490380 23.490380 -47.555627 + 2 0 0 2 -20.490526 -30.794109 -30.794109 41.097691 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -95201,28 +165695,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.451088 -1.242262 0.268189 0.000497 -0.001088 -0.000434 - 2 C -0.010332 0.254309 0.151110 -0.000009 0.000465 0.003451 - 3 H -2.746724 -2.265662 -1.521061 -0.000765 -0.001422 -0.001093 - 4 H -4.069329 0.000570 0.580551 0.001611 0.000361 -0.000865 - 5 H -2.378573 -2.674574 1.768794 0.000374 -0.001762 -0.000700 - 6 C 2.325534 -1.340434 -0.203798 -0.000958 0.002209 0.001741 - 7 H 2.457403 -2.847137 1.212210 0.000506 0.000591 0.000382 - 8 H 4.060121 -0.216021 -0.141948 0.000778 -0.000158 0.000596 - 9 H 2.149305 -2.208664 -2.078459 -0.005358 0.004811 0.000217 - 10 C 0.112287 2.766833 0.034528 0.000957 -0.000107 -0.000388 - 11 H -1.563295 3.943738 0.117949 -0.000265 -0.001393 -0.000756 - 12 H 1.930424 3.688408 -0.231371 0.002633 -0.002506 -0.002151 + 1 C -2.260656 -1.549326 0.361397 -0.000040 0.000835 -0.002034 + 2 C 0.303729 -0.282303 0.272285 -0.000780 0.001292 -0.001113 + 3 H -2.891287 -2.080581 -1.549870 -0.001954 -0.001009 -0.000902 + 4 H -3.693203 -0.264215 1.130914 0.000092 0.000027 -0.001275 + 5 H -2.191601 -3.256039 1.516255 0.001417 0.001787 -0.001321 + 6 C 2.418699 -1.314273 1.149722 -0.000477 0.000354 -0.005454 + 7 H 2.403895 -3.085991 2.163214 -0.002133 0.004171 -0.000670 + 8 H 4.216795 -0.357926 0.904709 -0.001090 0.001594 -0.002320 + 9 H 0.023541 1.473193 -3.150096 0.005308 -0.014541 0.006564 + 10 C 0.375306 2.133021 -1.218429 -0.000870 0.001481 0.002021 + 11 H -1.046787 3.490269 -0.545813 0.001287 0.002659 0.006677 + 12 H 2.226637 3.049278 -1.153919 -0.000760 0.001351 -0.000173 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.37140634184277 + neb: final energy -156.36945578819132 neb: running bead 3 NWChem DFT Module @@ -95232,6 +165726,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -95248,9 +165752,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -95279,7 +165783,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -95291,321 +165795,568 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 679.1 - Time prior to 1st pass: 679.1 + Time after variat. SCF: 111.7 + Time prior to 1st pass: 111.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.927D+05 #integrals = 8.779D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3642863098 -2.76D+02 2.93D-07 9.36D-11 679.9 - d= 0,ls=0.0,diis 2 -156.3642863098 2.39D-12 1.51D-07 1.15D-10 680.2 - d= 0,ls=0.0,diis 3 -156.3642863098 -1.45D-11 1.07D-08 4.92D-13 680.5 - d= 0,ls=0.0,diis 4 -156.3642863098 -3.98D-13 1.70D-09 1.03D-14 680.8 - d= 0,ls=0.0,diis 5 -156.3642863098 9.66D-13 4.28D-10 5.32D-16 681.1 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3642863098 -6.25D-13 1.14D-10 7.87D-18 681.4 - d= 0,ls=0.0,diis 7 -156.3642863098 -5.68D-13 1.19D-10 8.29D-18 681.7 + d= 0,ls=0.0,diis 1 -156.3713978277 -2.76D+02 1.29D-06 1.79D-09 111.8 + d= 0,ls=0.0,diis 2 -156.3713978275 1.53D-10 7.80D-07 3.33D-09 111.8 - Total DFT energy = -156.364286309781 - One electron energy = -445.952525771688 - Coulomb energy = 194.250466173434 - Exchange-Corr. energy = -24.599657107698 - Nuclear repulsion energy = 119.937430396170 + Total DFT energy = -156.371397827529 + One electron energy = -445.413925649549 + Coulomb energy = 193.980087508971 + Exchange-Corr. energy = -24.600592144806 + Nuclear repulsion energy = 119.663032457855 - Numeric. integr. density = 31.999986088767 + Numeric. integr. density = 31.999993120504 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009950D+01 - MO Center= 6.0D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012805D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985128 10 C s + 10 0.985450 2 C s 11 0.110127 2 C s + 15 -0.095752 2 C s 30 0.033343 6 C s - Vector 5 Occ=2.000000D+00 E=-8.081513D-01 - MO Center= 5.2D-02, 4.7D-02, 4.1D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011333D+01 + MO Center= -1.2D+00, -7.9D-01, 1.8D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.338092 2 C s 30 0.250207 6 C s - 6 0.224667 1 C s 45 0.188421 10 C s - 11 0.169208 2 C s 10 -0.162127 2 C s + 1 0.979614 1 C s 40 -0.113281 10 C s + 2 0.112098 1 C s 6 -0.095164 1 C s - Vector 6 Occ=2.000000D+00 E=-6.912152D-01 - MO Center= -4.8D-01, -5.5D-01, 7.2D-02, r^2= 2.7D+00 + Vector 3 Occ=2.000000D+00 E=-1.011102D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.533651 1 C s 30 -0.357846 6 C s - 1 -0.175057 1 C s 2 0.165777 1 C s + 40 0.979493 10 C s 1 0.112025 1 C s + 41 0.111611 10 C s 45 -0.092974 10 C s - Vector 7 Occ=2.000000D+00 E=-6.774598D-01 - MO Center= 3.6D-01, 3.6D-01, -3.8D-03, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.009990D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.411478 10 C s 30 0.401135 6 C s - 13 -0.193831 2 C py 41 -0.168694 10 C s - 40 0.161002 10 C s + 25 0.985128 6 C s 26 0.106528 6 C s + 30 -0.081337 6 C s 15 0.025442 2 C s - Vector 8 Occ=2.000000D+00 E=-5.172677D-01 - MO Center= 3.6D-02, 4.2D-01, 3.2D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.054119D-01 + MO Center= 1.2D-01, -1.2D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476292 2 C s 45 -0.285588 10 C s - 43 -0.203491 10 C py 30 -0.198577 6 C s - 6 -0.187082 1 C s 27 -0.150035 6 C px + 15 0.333096 2 C s 45 0.243935 10 C s + 6 0.234087 1 C s 30 0.195941 6 C s + 11 0.171402 2 C s 10 -0.162331 2 C s + 26 0.112521 6 C s 25 -0.101859 6 C s + 40 -0.102287 10 C s 41 0.101500 10 C s - Vector 9 Occ=2.000000D+00 E=-4.528585D-01 - MO Center= 2.0D-02, 4.3D-01, 6.0D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.908408D-01 + MO Center= -5.5D-01, -5.1D-02, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.263029 10 C px 12 0.196514 2 C px - 28 0.185065 6 C py 46 0.170505 10 C px - 49 -0.164607 11 H s + 6 0.501114 1 C s 45 -0.417751 10 C s + 1 -0.164034 1 C s 2 0.155110 1 C s + 40 0.136420 10 C s 41 -0.128294 10 C s + 13 -0.100721 2 C py 23 0.099594 5 H s + 12 -0.097942 2 C px 19 0.092882 3 H s - Vector 10 Occ=2.000000D+00 E=-4.439257D-01 - MO Center= -2.6D-02, 1.1D-01, 8.6D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787785D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.216215 2 C py 27 0.209174 6 C px - 43 -0.201257 10 C py 3 -0.176556 1 C px - 21 0.155322 4 H s + 30 0.415135 6 C s 45 -0.347411 10 C s + 6 -0.225038 1 C s 26 0.172491 6 C s + 25 -0.163863 6 C s 12 0.153191 2 C px + 40 0.113189 10 C s 41 -0.108362 10 C s + 34 0.096700 7 H s 13 -0.093689 2 C py - Vector 11 Occ=2.000000D+00 E=-4.348091D-01 - MO Center= 1.2D-01, -6.5D-01, -7.5D-02, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.194262D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.264507 6 C pz 5 0.211398 1 C pz - 33 0.190495 6 C pz 38 -0.177215 9 H s - 39 -0.158934 9 H s 9 0.154260 1 C pz - 14 0.150816 2 C pz + 15 0.467667 2 C s 30 -0.281444 6 C s + 45 -0.192422 10 C s 6 -0.187007 1 C s + 27 -0.179151 6 C px 3 0.144091 1 C px + 43 -0.141595 10 C py 11 0.138221 2 C s + 10 -0.134380 2 C s 34 -0.125242 7 H s - Vector 12 Occ=2.000000D+00 E=-3.860379D-01 - MO Center= -4.0D-01, -8.5D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.517674D-01 + MO Center= 4.6D-01, -3.0D-01, 2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.304515 1 C pz 9 0.243643 1 C pz - 29 -0.230469 6 C pz 19 -0.205790 3 H s - 20 -0.193415 3 H s 33 -0.185412 6 C pz - 38 0.153009 9 H s + 28 0.227375 6 C py 3 -0.170910 1 C px + 34 -0.157758 7 H s 13 0.145150 2 C py + 32 0.144739 6 C py 12 0.136639 2 C px + 36 0.133168 8 H s 42 0.127486 10 C px + 35 -0.126197 7 H s 27 0.117974 6 C px - Vector 13 Occ=2.000000D+00 E=-3.719278D-01 - MO Center= -5.4D-01, -1.1D-02, 1.9D-01, r^2= 3.6D+00 + Vector 10 Occ=2.000000D+00 E=-4.441893D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.280515 1 C py 8 0.221207 1 C py - 42 0.199032 10 C px 21 0.174603 4 H s - 23 -0.167660 5 H s 24 -0.164571 5 H s - 22 0.161201 4 H s 51 0.154250 12 H s - 52 0.152538 12 H s + 27 0.196896 6 C px 4 0.194390 1 C py + 42 -0.177206 10 C px 12 -0.175817 2 C px + 23 -0.153585 5 H s 51 -0.146977 12 H s + 8 0.138950 1 C py 30 0.131600 6 C s + 43 -0.131989 10 C py 46 -0.130457 10 C px - Vector 14 Occ=2.000000D+00 E=-3.619484D-01 - MO Center= 6.7D-01, -2.8D-01, 6.5D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.333607D-01 + MO Center= -4.8D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.273964 6 C py 13 -0.237906 2 C py - 32 0.220673 6 C py 43 0.211898 10 C py - 36 0.184662 8 H s 37 0.183112 8 H s - 35 -0.159933 7 H s 34 -0.151739 7 H s + 44 0.223210 10 C pz 5 0.184385 1 C pz + 48 0.162765 10 C pz 38 -0.160414 9 H s + 39 -0.144512 9 H s 4 0.135890 1 C py + 9 0.134842 1 C pz 43 0.134044 10 C py + 49 0.129701 11 H s 21 0.128284 4 H s - Vector 15 Occ=2.000000D+00 E=-3.313194D-01 - MO Center= 2.4D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.861603D-01 + MO Center= -7.9D-01, 8.6D-02, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.293659 2 C px 3 -0.230891 1 C px - 27 -0.224654 6 C px 16 0.204892 2 C px - 7 -0.189245 1 C px 31 -0.177356 6 C px - 42 -0.170999 10 C px 50 0.162393 11 H s + 5 0.264866 1 C pz 9 0.211762 1 C pz + 44 -0.205753 10 C pz 19 -0.184327 3 H s + 20 -0.169250 3 H s 48 -0.163970 10 C pz + 38 0.160061 9 H s 43 -0.153589 10 C py + 21 0.150895 4 H s 49 -0.142780 11 H s - Vector 16 Occ=2.000000D+00 E=-2.385807D-01 - MO Center= 2.9D-02, 6.6D-01, 5.2D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.696648D-01 + MO Center= -2.6D-01, -4.7D-01, 2.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.371341 10 C pz 44 0.344928 10 C pz - 18 0.317306 2 C pz 14 0.308354 2 C pz + 4 0.210639 1 C py 23 -0.195433 5 H s + 24 -0.183912 5 H s 27 -0.178562 6 C px + 8 0.170216 1 C py 42 0.169825 10 C px + 3 -0.149246 1 C px 5 -0.144867 1 C pz + 36 -0.139853 8 H s 37 -0.137033 8 H s - Vector 17 Occ=0.000000D+00 E= 3.282833D-02 - MO Center= -2.5D-02, 5.6D-01, 5.0D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.626280D-01 + MO Center= 1.9D-01, 4.4D-01, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.621278 10 C pz 18 0.613267 2 C pz - 20 0.394770 3 H s 14 0.370794 2 C pz - 39 0.346784 9 H s 44 -0.330106 10 C pz - 6 -0.153162 1 C s + 42 0.255971 10 C px 12 -0.230953 2 C px + 46 0.214020 10 C px 3 0.179014 1 C px + 27 0.168108 6 C px 51 0.167823 12 H s + 52 0.163431 12 H s 16 -0.144066 2 C px + 50 -0.144567 11 H s 7 0.137491 1 C px - Vector 18 Occ=0.000000D+00 E= 1.174086D-01 - MO Center= 3.5D-02, -4.0D-01, 1.7D-02, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.339362D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.251964 1 C s 30 1.168591 6 C s - 24 -0.720358 5 H s 35 -0.651768 7 H s - 37 -0.636006 8 H s 22 -0.626489 4 H s - 45 0.615706 10 C s 39 -0.608068 9 H s - 20 -0.582289 3 H s 52 -0.571693 12 H s + 13 0.242656 2 C py 43 -0.215150 10 C py + 3 -0.186009 1 C px 17 0.167231 2 C py + 47 -0.166003 10 C py 4 -0.159407 1 C py + 35 0.160064 7 H s 44 0.156427 10 C pz + 28 -0.151023 6 C py 37 -0.147527 8 H s - Vector 19 Occ=0.000000D+00 E= 1.586843D-01 - MO Center= 4.2D-01, -2.4D-01, 8.7D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.410764D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.915450 8 H s 35 -0.712438 7 H s - 52 0.708057 12 H s 8 -0.701907 1 C py - 32 -0.699290 6 C py 24 -0.679124 5 H s - 22 0.660182 4 H s 39 -0.582770 9 H s - 45 -0.513727 10 C s 31 -0.483169 6 C px + 33 0.331664 6 C pz 29 0.305351 6 C pz + 18 0.277869 2 C pz 14 0.268597 2 C pz + 32 0.180014 6 C py 28 0.168991 6 C py + 13 0.145016 2 C py 17 0.142374 2 C py + 39 0.131975 9 H s 20 0.128327 3 H s - Vector 20 Occ=0.000000D+00 E= 1.692909D-01 - MO Center= -4.2D-01, 7.0D-01, 1.2D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.653784D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.146553 11 H s 46 0.801529 10 C px - 22 0.752256 4 H s 52 -0.746269 12 H s - 7 0.681523 1 C px 24 -0.432019 5 H s - 35 0.426711 7 H s 31 0.419489 6 C px - 6 0.373137 1 C s 16 0.366952 2 C px + 33 -0.555179 6 C pz 18 0.528254 2 C pz + 14 0.324295 2 C pz 20 0.324715 3 H s + 32 -0.311057 6 C py 17 0.304127 2 C py + 39 0.299758 9 H s 29 -0.293086 6 C pz + 22 -0.216680 4 H s 50 -0.202167 11 H s - Vector 21 Occ=0.000000D+00 E= 1.808096D-01 - MO Center= -2.1D-01, 4.9D-02, -2.0D-01, r^2= 5.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.192603D-01 + MO Center= -2.2D-01, 5.3D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.076003 10 C s 20 0.856428 3 H s - 52 -0.832518 12 H s 6 -0.821439 1 C s - 22 0.733906 4 H s 35 -0.669418 7 H s - 39 0.630398 9 H s 9 0.591175 1 C pz - 33 0.592603 6 C pz 50 -0.580622 11 H s + 6 1.253398 1 C s 45 1.219636 10 C s + 52 -0.669800 12 H s 22 -0.664397 4 H s + 24 -0.656571 5 H s 30 0.645165 6 C s + 50 -0.638849 11 H s 20 -0.628381 3 H s + 39 -0.628441 9 H s 37 -0.543231 8 H s - Vector 22 Occ=0.000000D+00 E= 1.840167D-01 - MO Center= 3.7D-02, -8.6D-01, -1.8D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.573066D-01 + MO Center= -8.7D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -1.670489 6 C s 6 1.636534 1 C s - 39 1.106652 9 H s 24 -0.880858 5 H s - 37 0.713321 8 H s 20 -0.685976 3 H s - 22 -0.647445 4 H s 35 0.501115 7 H s - 33 0.401322 6 C pz 16 0.316175 2 C px + 52 0.862866 12 H s 46 -0.801594 10 C px + 24 0.750803 5 H s 50 -0.691099 11 H s + 22 -0.652943 4 H s 39 -0.638016 9 H s + 37 0.570928 8 H s 20 -0.515720 3 H s + 8 0.486597 1 C py 7 -0.437785 1 C px - Vector 23 Occ=0.000000D+00 E= 2.032799D-01 - MO Center= -3.7D-01, 6.8D-02, 7.8D-02, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.680182D-01 + MO Center= 5.0D-01, -5.6D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.328424 10 C s 9 -0.903674 1 C pz - 20 -0.894348 3 H s 50 -0.844397 11 H s - 24 0.764156 5 H s 30 -0.730974 6 C s - 52 -0.661975 12 H s 37 0.567875 8 H s - 22 0.523542 4 H s 35 0.490745 7 H s + 35 1.042953 7 H s 37 -0.885209 8 H s + 32 0.680072 6 C py 24 0.661622 5 H s + 8 0.581333 1 C py 6 0.464141 1 C s + 45 -0.452634 10 C s 52 -0.431859 12 H s + 22 -0.424748 4 H s 50 0.416649 11 H s - Vector 24 Occ=0.000000D+00 E= 2.079768D-01 - MO Center= 2.7D-01, -9.7D-01, -1.3D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.837896D-01 + MO Center= -6.6D-01, 6.6D-02, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.080946 7 H s 39 -1.025899 9 H s - 33 -1.005346 6 C pz 20 0.920045 3 H s - 9 0.781713 1 C pz 24 -0.628974 5 H s - 30 -0.575173 6 C s 37 0.524361 8 H s - 22 -0.369414 4 H s 15 0.300350 2 C s + 6 1.744383 1 C s 45 -1.565591 10 C s + 20 -0.835102 3 H s 24 -0.838824 5 H s + 39 0.797328 9 H s 22 -0.751687 4 H s + 50 0.721788 11 H s 52 0.710723 12 H s + 7 -0.284763 1 C px 37 0.255849 8 H s - Vector 25 Occ=0.000000D+00 E= 2.334451D-01 - MO Center= 5.0D-02, 9.2D-02, 2.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.901199D-01 + MO Center= 3.4D-01, -1.9D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.975362 8 H s 22 0.963325 4 H s - 32 0.947073 6 C py 50 -0.830758 11 H s - 8 -0.764992 1 C py 24 -0.759333 5 H s - 35 0.725047 7 H s 52 0.658617 12 H s - 46 -0.646592 10 C px 15 -0.615746 2 C s + 30 1.279364 6 C s 39 0.839434 9 H s + 37 -0.823300 8 H s 35 -0.763943 7 H s + 45 -0.745197 10 C s 20 0.606159 3 H s + 22 -0.584246 4 H s 52 0.543057 12 H s + 50 -0.529490 11 H s 48 0.513487 10 C pz - Vector 26 Occ=0.000000D+00 E= 2.575545D-01 - MO Center= -1.2D-01, -3.3D-01, 1.1D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.003719D-01 + MO Center= -1.2D-01, -2.5D-01, 2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.832306 2 C s 6 -1.149793 1 C s - 31 1.092402 6 C px 30 -1.025188 6 C s - 7 -0.939369 1 C px 45 -0.743438 10 C s - 17 -0.683992 2 C py 8 -0.663856 1 C py - 37 -0.432509 8 H s 47 0.397414 10 C py + 30 1.283347 6 C s 22 0.830938 4 H s + 20 -0.810218 3 H s 35 -0.801871 7 H s + 9 -0.797316 1 C pz 37 -0.660293 8 H s + 45 -0.643140 10 C s 50 0.631186 11 H s + 48 -0.518059 10 C pz 52 0.517906 12 H s - Vector 27 Occ=0.000000D+00 E= 3.446876D-01 - MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.065487D-01 + MO Center= -7.4D-01, 4.3D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.292589 2 C px 46 -1.454826 10 C px - 52 1.178688 12 H s 30 -1.170287 6 C s - 6 1.036905 1 C s 50 -1.041964 11 H s - 31 0.996447 6 C px 32 -0.951499 6 C py - 8 0.939369 1 C py 7 0.858812 1 C px + 39 -1.061513 9 H s 50 1.062735 11 H s + 20 0.973111 3 H s 48 -0.831016 10 C pz + 22 -0.819923 4 H s 9 0.756648 1 C pz + 47 -0.571354 10 C py 8 0.345599 1 C py + 52 0.260109 12 H s 45 -0.246147 10 C s - Vector 28 Occ=0.000000D+00 E= 4.196928D-01 - MO Center= 4.8D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353184D-01 + MO Center= 2.3D-01, -1.1D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.080659 2 C py 45 -2.940783 10 C s - 47 2.768038 10 C py 15 2.278617 2 C s - 7 0.889091 1 C px 31 -0.817639 6 C px - 37 0.589521 8 H s 6 0.558878 1 C s - 22 0.540062 4 H s 32 -0.388421 6 C py + 52 -1.044755 12 H s 24 1.034943 5 H s + 46 0.838564 10 C px 35 -0.771142 7 H s + 37 0.719316 8 H s 8 0.672316 1 C py + 22 -0.614750 4 H s 50 0.559130 11 H s + 45 0.510970 10 C s 32 -0.475187 6 C py - Vector 29 Occ=0.000000D+00 E= 6.531728D-01 - MO Center= -1.0D-01, -4.5D-01, 5.8D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.532799D-01 + MO Center= -2.5D-01, -2.6D-02, -9.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.594336 6 C px 8 0.582743 1 C py - 27 -0.456760 6 C px 43 0.385530 10 C py - 21 -0.371150 4 H s 7 -0.367754 1 C px - 3 0.358325 1 C px 4 -0.353561 1 C py - 36 -0.337235 8 H s 23 0.284764 5 H s + 15 2.866616 2 C s 6 -1.127961 1 C s + 45 -1.059576 10 C s 7 -0.990511 1 C px + 47 0.948361 10 C py 30 -0.726516 6 C s + 16 -0.605476 2 C px 8 -0.533754 1 C py + 48 -0.420058 10 C pz 18 -0.360910 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.458224D-01 + MO Center= 2.8D-01, -1.5D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797282 2 C py 16 1.318988 2 C px + 7 1.287750 1 C px 32 -1.189358 6 C py + 45 -1.170535 10 C s 37 1.141186 8 H s + 47 1.133820 10 C py 6 1.120065 1 C s + 35 -1.089229 7 H s 18 -0.785192 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.335072D-01 + MO Center= 1.1D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.905056 6 C s 16 -2.599832 2 C px + 31 -2.422561 6 C px 15 -2.323364 2 C s + 17 1.243582 2 C py 32 1.183951 6 C py + 18 -1.167167 2 C pz 33 -1.009822 6 C pz + 8 -0.856587 1 C py 46 0.816150 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.500187D-01 + MO Center= -3.9D-01, 8.3D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.589699 10 C px 8 0.562052 1 C py + 42 0.457503 10 C px 4 -0.445962 1 C py + 9 -0.374168 1 C pz 23 0.368922 5 H s + 51 0.354230 12 H s 47 -0.320046 10 C py + 27 -0.310946 6 C px 15 -0.287557 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.902553D-01 + MO Center= -3.2D-01, -5.1D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.058358 1 C px 3 -0.690986 1 C px + 32 -0.588729 6 C py 16 0.585470 2 C px + 46 -0.453069 10 C px 31 -0.408356 6 C px + 48 -0.363834 10 C pz 6 0.337857 1 C s + 47 0.308957 10 C py 27 0.302548 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.023550D-01 + MO Center= 3.8D-01, -5.4D-02, 3.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.795964 10 C py 29 -0.594824 6 C pz + 9 0.568457 1 C pz 33 0.530079 6 C pz + 43 -0.442156 10 C py 14 -0.391813 2 C pz + 17 0.361319 2 C py 16 -0.357974 2 C px + 49 -0.282389 11 H s 5 -0.266741 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156216D-01 + MO Center= 1.6D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.713463 10 C py 16 0.707448 2 C px + 48 0.668713 10 C pz 15 -0.613518 2 C s + 8 0.608025 1 C py 7 0.504183 1 C px + 43 0.502313 10 C py 44 -0.474285 10 C pz + 30 -0.434022 6 C s 18 0.425481 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677417D-01 + MO Center= -3.5D-01, 1.3D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.909760 10 C pz 9 -0.798825 1 C pz + 8 -0.573223 1 C py 44 -0.564735 10 C pz + 47 0.554023 10 C py 5 0.480705 1 C pz + 19 -0.346311 3 H s 38 0.342110 9 H s + 4 0.331531 1 C py 21 0.307691 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.135582D-01 + MO Center= 6.5D-01, -2.9D-01, 3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.756103 6 C pz 29 -0.667367 6 C pz + 32 0.513456 6 C py 17 -0.484547 2 C py + 28 -0.456156 6 C py 16 0.424332 2 C px + 48 -0.396285 10 C pz 30 -0.371223 6 C s + 14 0.336186 2 C pz 9 -0.286718 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.425445D-01 + MO Center= 3.0D-01, -1.5D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882626 2 C py 16 0.710421 2 C px + 47 0.698056 10 C py 13 -0.644966 2 C py + 48 -0.511375 10 C pz 8 0.504649 1 C py + 34 0.481852 7 H s 7 0.471354 1 C px + 30 -0.383129 6 C s 51 -0.359590 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.513966D-01 + MO Center= 9.6D-01, -5.3D-01, 5.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650700 8 H s 7 0.643880 1 C px + 12 -0.558962 2 C px 31 0.540868 6 C px + 30 0.504822 6 C s 34 -0.464780 7 H s + 27 -0.435968 6 C px 17 0.430291 2 C py + 16 0.387506 2 C px 46 0.368084 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.872117D-01 + MO Center= -7.5D-02, -1.7D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.528675 2 C pz 16 1.207227 2 C px + 30 -1.073909 6 C s 9 -1.052449 1 C pz + 46 -0.762344 10 C px 45 0.740595 10 C s + 6 0.644664 1 C s 14 -0.594314 2 C pz + 48 -0.496094 10 C pz 20 -0.474580 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.345950D-01 + MO Center= -1.7D-01, -1.6D-02, -8.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.196102 2 C px 8 1.179479 1 C py + 17 -1.060414 2 C py 48 0.966011 10 C pz + 30 -0.879655 6 C s 46 -0.866717 10 C px + 9 0.735118 1 C pz 22 -0.713716 4 H s + 50 -0.709313 11 H s 47 0.704178 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.749897D-01 + MO Center= -6.1D-01, 8.2D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943527 2 C px 30 -0.800823 6 C s + 18 0.633893 2 C pz 19 0.519380 3 H s + 8 0.500373 1 C py 38 0.493475 9 H s + 17 -0.484379 2 C py 20 -0.481644 3 H s + 21 0.479776 4 H s 49 0.462079 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.944307D-01 + MO Center= 1.7D-01, 5.6D-04, -4.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.382658 10 C px 17 -1.031701 2 C py + 16 -0.876213 2 C px 52 -0.857868 12 H s + 8 0.814040 1 C py 9 -0.773486 1 C pz + 6 -0.759613 1 C s 24 0.736830 5 H s + 37 -0.700874 8 H s 35 0.683206 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042438D+00 + MO Center= -5.9D-01, 2.8D-02, -3.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.799969 3 H s 18 0.695708 2 C pz + 19 -0.619531 3 H s 39 0.568772 9 H s + 50 -0.563140 11 H s 21 0.507049 4 H s + 38 -0.505882 9 H s 49 0.497226 11 H s + 37 -0.485757 8 H s 22 -0.477764 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054901D+00 + MO Center= 6.8D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.398042 6 C py 35 1.247020 7 H s + 37 -1.218268 8 H s 31 0.861157 6 C px + 46 -0.784570 10 C px 22 0.736982 4 H s + 28 -0.693306 6 C py 8 -0.587952 1 C py + 52 0.552821 12 H s 33 -0.546531 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.081427D+00 + MO Center= -6.7D-01, 3.4D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.105969 9 H s 20 -0.963013 3 H s + 50 -0.823187 11 H s 22 0.758218 4 H s + 38 -0.714646 9 H s 19 0.573504 3 H s + 9 -0.523396 1 C pz 48 0.515007 10 C pz + 49 0.487396 11 H s 44 -0.434845 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088884D+00 + MO Center= -3.3D-01, -2.7D-01, 1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.841337 5 H s 24 -0.644946 5 H s + 51 -0.622268 12 H s 32 -0.612008 6 C py + 31 -0.501273 6 C px 46 0.501302 10 C px + 17 -0.454792 2 C py 49 0.424511 11 H s + 16 -0.416378 2 C px 21 -0.400565 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114440D+00 + MO Center= 3.1D-01, -9.2D-02, 9.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.952300 5 H s 52 0.854865 12 H s + 51 -0.797360 12 H s 23 -0.683775 5 H s + 35 -0.626250 7 H s 37 -0.599069 8 H s + 31 0.584999 6 C px 30 0.480188 6 C s + 6 -0.453261 1 C s 27 -0.388763 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148373D+00 + MO Center= -4.4D-01, 4.4D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.929208 10 C py 52 -0.917189 12 H s + 24 0.693981 5 H s 8 0.676066 1 C py + 46 0.605264 10 C px 6 -0.581325 1 C s + 50 -0.576105 11 H s 49 0.517746 11 H s + 38 0.514083 9 H s 39 -0.470464 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.165393D+00 + MO Center= 1.2D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.703083 2 C px 30 -1.639624 6 C s + 31 1.415489 6 C px 17 -1.367297 2 C py + 18 1.228931 2 C pz 45 0.780406 10 C s + 35 -0.737946 7 H s 8 0.685193 1 C py + 37 -0.680347 8 H s 15 0.676012 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427180D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.315075 6 C s 26 -1.256875 6 C s + 11 -0.927043 2 C s 15 0.890719 2 C s + 16 -0.830933 2 C px 37 -0.624567 8 H s + 35 -0.597066 7 H s 45 0.547428 10 C s + 2 -0.544433 1 C s 41 -0.538000 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514572D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088412 2 C py 32 -2.255812 6 C py + 16 2.230070 2 C px 45 -1.552876 10 C s + 31 -1.413910 6 C px 18 -1.338543 2 C pz + 6 1.309086 1 C s 33 1.021945 6 C pz + 7 0.832904 1 C px 35 -0.809591 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749287D+00 + MO Center= 4.5D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.675323 6 C s 6 -2.113616 1 C s + 16 -1.822032 2 C px 45 -1.785156 10 C s + 15 -1.715345 2 C s 26 -1.294929 6 C s + 41 0.969473 10 C s 2 0.956776 1 C s + 31 -0.852356 6 C px 32 0.698526 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907340D+00 + MO Center= 9.7D-02, -3.2D-02, 3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.032946 2 C s 45 -2.869590 10 C s + 6 -2.415286 1 C s 30 -2.285313 6 C s + 11 -1.642261 2 C s 41 1.014692 10 C s + 2 0.846259 1 C s 31 0.607809 6 C px + 7 -0.572090 1 C px 47 0.518087 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040087D+00 + MO Center= -5.7D-01, 1.1D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.198415 1 C s 45 -3.897282 10 C s + 17 2.177404 2 C py 16 1.631200 2 C px + 2 -1.542181 1 C s 41 1.451165 10 C s + 18 -0.905866 2 C pz 32 -0.824831 6 C py + 7 0.776796 1 C px 47 0.737174 10 C py center of mass -------------- - x = -0.01839122 y = 0.05801998 z = 0.09923440 + x = 0.16296117 y = -0.23420579 z = 0.10628940 moments of inertia (a.u.) ------------------ - 199.307448875878 -8.152385837213 17.314266525199 - -8.152385837213 211.845440176780 2.516774801783 - 17.314266525199 2.516774801783 384.175503356389 + 211.141103722635 -22.695012687674 -22.414090519641 + -22.695012687674 249.591530608517 76.159512518063 + -22.414090519641 76.159512518063 340.852466346436 Multipole analysis of the density --------------------------------- @@ -95614,19 +166365,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.034985 0.306724 0.306724 -0.648433 - 1 0 1 0 -0.202706 -0.312515 -0.312515 0.422323 - 1 0 0 1 -0.128632 -1.340703 -1.340703 2.552774 + 1 1 0 0 -0.157781 -2.124558 -2.124558 4.091335 + 1 0 1 0 0.046798 3.543182 3.543182 -7.039566 + 1 0 0 1 -0.122746 -1.359829 -1.359829 2.596912 - 2 2 0 0 -18.876031 -74.453948 -74.453948 130.031866 - 2 1 1 0 0.128919 -2.540922 -2.540922 5.210763 - 2 1 0 1 -0.103559 5.461506 5.461506 -11.026572 - 2 0 2 0 -19.364765 -69.445935 -69.445935 119.527105 - 2 0 1 1 -0.342173 0.813398 0.813398 -1.968969 - 2 0 0 2 -20.853814 -16.793599 -16.793599 12.733385 + 2 2 0 0 -19.098370 -71.352110 -71.352110 123.605850 + 2 1 1 0 0.313796 -6.994408 -6.994408 14.302612 + 2 1 0 1 0.085498 -6.809062 -6.809062 13.703621 + 2 0 2 0 -19.400894 -60.353715 -60.353715 101.306535 + 2 0 1 1 -0.665005 23.930795 23.930795 -48.526596 + 2 0 0 2 -20.481802 -31.169452 -31.169452 41.857101 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -95647,28 +166459,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.447249 -1.278889 0.301675 0.001083 -0.002291 -0.001834 - 2 C -0.032266 0.269408 0.303429 0.000476 -0.000228 0.004668 - 3 H -2.774296 -2.117317 -1.585502 -0.002429 -0.003447 -0.002911 - 4 H -4.061900 -0.085761 0.764259 0.003942 0.001054 -0.001406 - 5 H -2.329646 -2.873001 1.627305 0.000895 -0.003375 -0.001575 - 6 C 2.303660 -1.282715 -0.136586 -0.000539 0.002058 0.003263 - 7 H 2.381334 -2.988727 1.035486 0.000945 0.000886 0.004069 - 8 H 4.058898 -0.217691 0.104678 0.001398 -0.001096 0.000353 - 9 H 2.043052 -1.722405 -2.141362 -0.013505 0.014896 0.002660 - 10 C 0.112433 2.767099 0.033845 0.002454 -0.001212 -0.003237 - 11 H -1.545684 3.965613 0.048550 0.000041 -0.002973 0.000058 - 12 H 1.960340 3.612192 -0.314815 0.005239 -0.004272 -0.004108 + 1 C -2.257577 -1.549721 0.367221 0.000181 0.000842 -0.001017 + 2 C 0.306958 -0.285363 0.265012 -0.000722 0.000896 0.000343 + 3 H -2.873584 -2.069778 -1.549017 -0.000680 -0.000212 -0.000385 + 4 H -3.693572 -0.264299 1.131600 -0.000360 -0.000096 -0.001201 + 5 H -2.202261 -3.261226 1.518111 0.000730 0.001204 -0.001034 + 6 C 2.418994 -1.313402 1.164835 -0.000603 0.000432 -0.002703 + 7 H 2.425091 -3.104715 2.152007 -0.000506 0.002061 -0.000917 + 8 H 4.221932 -0.368360 0.911584 -0.000964 0.000933 -0.002127 + 9 H 0.003977 1.570235 -3.194235 0.003028 -0.008591 0.004300 + 10 C 0.373660 2.134630 -1.235738 -0.000348 0.000215 0.002062 + 11 H -1.062571 3.484261 -0.589830 0.001119 0.001473 0.002795 + 12 H 2.220112 3.057452 -1.151289 -0.000875 0.000844 -0.000118 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.36428630978131 + neb: final energy -156.37139782752934 neb: running bead 4 NWChem DFT Module @@ -95678,6 +166490,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -95694,9 +166516,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -95725,7 +166547,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -95737,319 +166559,569 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 682.3 - Time prior to 1st pass: 682.3 + Time after variat. SCF: 112.1 + Time prior to 1st pass: 112.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3309516232 -2.77D+02 4.78D-07 2.01D-10 682.9 - d= 0,ls=0.0,diis 2 -156.3309516232 2.46D-11 2.86D-07 3.86D-10 683.2 - d= 0,ls=0.0,diis 3 -156.3309516232 -4.97D-11 6.03D-08 1.48D-11 683.5 - d= 0,ls=0.0,diis 4 -156.3309516232 -1.42D-12 2.79D-09 1.88D-14 683.8 - d= 0,ls=0.0,diis 5 -156.3309516232 -3.41D-13 7.03D-10 1.62D-15 684.1 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3309516232 -6.25D-13 1.96D-10 8.09D-17 684.4 - d= 0,ls=0.0,diis 7 -156.3309516232 0.00D+00 1.19D-10 1.48D-17 684.7 + d= 0,ls=0.0,diis 1 -156.3723601530 -2.76D+02 4.17D-06 1.10D-08 112.1 + d= 0,ls=0.0,diis 2 -156.3723601495 3.47D-09 2.59D-06 3.75D-08 112.2 - Total DFT energy = -156.330951623227 - One electron energy = -446.902108182908 - Coulomb energy = 194.710096955855 - Exchange-Corr. energy = -24.594411598929 - Nuclear repulsion energy = 120.455471202755 + Total DFT energy = -156.372360149525 + One electron energy = -444.914224798827 + Coulomb energy = 193.725952133728 + Exchange-Corr. energy = -24.594374259593 + Nuclear repulsion energy = 119.410286775167 - Numeric. integr. density = 32.000021408519 + Numeric. integr. density = 31.999998473269 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009511D+01 - MO Center= 5.4D-02, 1.5D+00, -1.7D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012945D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985368 10 C s + 10 0.985517 2 C s 11 0.110021 2 C s + 15 -0.095131 2 C s 30 0.033010 6 C s - Vector 5 Occ=2.000000D+00 E=-8.188930D-01 - MO Center= 1.1D-01, 4.6D-02, 2.2D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011301D+01 + MO Center= -1.1D+00, -7.3D-01, 1.6D-01, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.361560 2 C s 30 0.258589 6 C s - 6 0.197143 1 C s 45 0.165922 10 C s - 10 -0.162872 2 C s 11 0.163254 2 C s + 1 0.963120 1 C s 40 -0.212525 10 C s + 2 0.110439 1 C s 6 -0.094305 1 C s + 45 0.028330 10 C s 41 -0.026514 10 C s - Vector 6 Occ=2.000000D+00 E=-6.949173D-01 - MO Center= -6.3D-01, -5.1D-01, 9.4D-02, r^2= 2.5D+00 + Vector 3 Occ=2.000000D+00 E=-1.011178D+01 + MO Center= 1.3D-01, 1.0D+00, -6.2D-01, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.555961 1 C s 30 -0.310476 6 C s - 1 -0.181867 1 C s 2 0.171954 1 C s + 40 0.962846 10 C s 1 0.211348 1 C s + 41 0.109381 10 C s 45 -0.090164 10 C s - Vector 7 Occ=2.000000D+00 E=-6.744196D-01 - MO Center= 3.6D-01, 4.5D-01, 1.2D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010107D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.422043 10 C s 30 0.401189 6 C s - 13 -0.196523 2 C py 41 -0.170487 10 C s - 40 0.163740 10 C s + 25 0.985099 6 C s 26 0.106453 6 C s + 30 -0.080952 6 C s 15 0.025171 2 C s - Vector 8 Occ=2.000000D+00 E=-5.164852D-01 - MO Center= 1.7D-01, 3.0D-01, 6.3D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.038313D-01 + MO Center= 1.1D-01, -1.3D-01, 6.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.480213 2 C s 45 -0.284485 10 C s - 30 -0.235761 6 C s 43 -0.189301 10 C py - 6 -0.184374 1 C s 27 -0.161568 6 C px + 15 0.333611 2 C s 45 0.240418 10 C s + 6 0.238927 1 C s 30 0.197007 6 C s + 11 0.171471 2 C s 10 -0.162086 2 C s + 26 0.112835 6 C s 25 -0.102157 6 C s + 40 -0.100867 10 C s 41 0.100322 10 C s - Vector 9 Occ=2.000000D+00 E=-4.634594D-01 - MO Center= 2.6D-01, -1.9D-01, 6.6D-03, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.904532D-01 + MO Center= -5.3D-01, -2.8D-03, -1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.178655 6 C pz 42 -0.179411 10 C px - 28 -0.157386 6 C py 34 0.156744 7 H s + 6 0.492222 1 C s 45 -0.427631 10 C s + 1 -0.161306 1 C s 2 0.152579 1 C s + 40 0.139894 10 C s 41 -0.131802 10 C s + 13 -0.101009 2 C py 23 0.097821 5 H s + 12 -0.094909 2 C px 19 0.091606 3 H s - Vector 10 Occ=2.000000D+00 E=-4.450025D-01 - MO Center= -5.7D-03, 2.5D-01, 1.1D-01, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.787613D-01 + MO Center= 4.7D-01, -1.5D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222916 10 C py 13 0.217484 2 C py - 27 0.186304 6 C px 3 -0.185338 1 C px - 45 -0.156031 10 C s 17 0.154333 2 C py + 30 0.415531 6 C s 45 -0.339605 10 C s + 6 -0.237640 1 C s 26 0.172434 6 C s + 25 -0.163636 6 C s 12 0.154245 2 C px + 40 0.110733 10 C s 41 -0.106110 10 C s + 34 0.095706 7 H s 36 0.093406 8 H s - Vector 11 Occ=2.000000D+00 E=-4.341721D-01 - MO Center= -1.6D-01, 7.5D-04, 1.2D-02, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-5.205440D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.207094 10 C px 29 0.181357 6 C pz - 5 0.160987 1 C pz 4 -0.154099 1 C py - 23 0.151193 5 H s + 15 0.464847 2 C s 30 -0.282792 6 C s + 6 -0.188252 1 C s 45 -0.186292 10 C s + 27 -0.178998 6 C px 3 0.141824 1 C px + 43 -0.140055 10 C py 11 0.138525 2 C s + 10 -0.134407 2 C s 34 -0.127561 7 H s - Vector 12 Occ=2.000000D+00 E=-3.930729D-01 - MO Center= -7.3D-01, -6.0D-01, -1.0D-01, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-4.513708D-01 + MO Center= 4.5D-01, -2.9D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.304948 1 C pz 9 0.243309 1 C pz - 19 -0.215272 3 H s 20 -0.203557 3 H s - 29 -0.162221 6 C pz + 28 0.224637 6 C py 3 -0.174486 1 C px + 34 -0.153509 7 H s 13 0.151593 2 C py + 32 0.144327 6 C py 12 0.133812 2 C px + 36 0.134037 8 H s 42 0.129499 10 C px + 35 -0.123148 7 H s 27 0.122284 6 C px - Vector 13 Occ=2.000000D+00 E=-3.735696D-01 - MO Center= -3.8D-01, 6.0D-02, 1.9D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.441378D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.267526 1 C py 42 0.221710 10 C px - 8 0.210429 1 C py 23 -0.186902 5 H s - 24 -0.183408 5 H s 51 0.169187 12 H s - 52 0.165245 12 H s 46 0.161072 10 C px + 4 0.197287 1 C py 27 0.196191 6 C px + 12 -0.177844 2 C px 42 -0.176719 10 C px + 23 -0.155599 5 H s 51 -0.144558 12 H s + 8 0.141404 1 C py 46 -0.130002 10 C px + 43 -0.127162 10 C py 30 0.125330 6 C s - Vector 14 Occ=2.000000D+00 E=-3.562059D-01 - MO Center= 5.3D-01, -3.8D-01, 1.2D-01, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.310150D-01 + MO Center= -5.4D-01, 2.0D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.227246 6 C py 3 0.207510 1 C px - 13 -0.203326 2 C py 37 0.202061 8 H s - 36 0.191959 8 H s 32 0.182442 6 C py - 43 0.166994 10 C py 35 -0.158415 7 H s - 7 0.156655 1 C px 27 0.157230 6 C px + 44 0.212716 10 C pz 5 0.201395 1 C pz + 48 0.156694 10 C pz 38 -0.149937 9 H s + 9 0.147503 1 C pz 19 -0.137711 3 H s + 39 -0.136995 9 H s 4 0.133336 1 C py + 43 0.132467 10 C py 14 0.131805 2 C pz - Vector 15 Occ=2.000000D+00 E=-3.235109D-01 - MO Center= 1.7D-01, 7.4D-02, 3.6D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.847474D-01 + MO Center= -7.3D-01, 1.8D-01, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.276029 2 C px 16 0.207091 2 C px - 27 -0.196065 6 C px 3 -0.182809 1 C px - 28 0.177442 6 C py 50 0.156204 11 H s - 7 -0.155005 1 C px 29 0.153984 6 C pz - 31 -0.153540 6 C px + 5 0.250772 1 C pz 44 -0.221916 10 C pz + 9 0.200565 1 C pz 48 -0.176494 10 C pz + 19 -0.174782 3 H s 38 0.170472 9 H s + 20 -0.159157 3 H s 43 -0.156087 10 C py + 39 0.153397 9 H s 21 0.150991 4 H s - Vector 16 Occ=2.000000D+00 E=-2.279168D-01 - MO Center= 9.4D-02, 6.7D-01, 9.6D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692115D-01 + MO Center= -9.6D-02, -2.4D-01, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.373799 10 C pz 44 0.343073 10 C pz - 18 0.319094 2 C pz 14 0.290443 2 C pz - 29 -0.156929 6 C pz 33 -0.154230 6 C pz + 42 0.218538 10 C px 4 0.206883 1 C py + 23 -0.184793 5 H s 24 -0.174786 5 H s + 46 0.170171 10 C px 8 0.164688 1 C py + 51 0.155513 12 H s 52 0.146598 12 H s + 27 -0.141839 6 C px 5 -0.135511 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.015263D-02 - MO Center= -7.7D-02, 5.5D-01, 3.0D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.648033D-01 + MO Center= 4.5D-02, 2.0D-01, -9.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.647594 2 C pz 48 -0.598354 10 C pz - 20 0.445904 3 H s 14 0.373938 2 C pz - 39 0.365101 9 H s 44 -0.311563 10 C pz - 6 -0.213801 1 C s 9 0.161012 1 C pz - 37 -0.159383 8 H s + 12 0.232794 2 C px 42 -0.215377 10 C px + 3 -0.193639 1 C px 27 -0.193161 6 C px + 46 -0.182038 10 C px 7 -0.148839 1 C px + 16 0.145709 2 C px 50 0.135812 11 H s + 51 -0.134419 12 H s 52 -0.128596 12 H s - Vector 18 Occ=0.000000D+00 E= 1.102332D-01 - MO Center= 2.3D-01, -5.7D-01, -6.1D-02, r^2= 5.3D+00 + Vector 15 Occ=2.000000D+00 E=-3.339784D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.178077 6 C s 6 1.087912 1 C s - 39 -0.786025 9 H s 24 -0.729933 5 H s - 35 -0.711821 7 H s 20 -0.509359 3 H s - 45 0.502315 10 C s 52 -0.498091 12 H s - 37 -0.469334 8 H s 22 -0.464659 4 H s + 13 0.231954 2 C py 43 -0.213289 10 C py + 3 -0.196404 1 C px 47 -0.165754 10 C py + 17 0.159618 2 C py 4 -0.157276 1 C py + 35 0.155604 7 H s 37 -0.152857 8 H s + 7 -0.150529 1 C px 12 0.150930 2 C px - Vector 19 Occ=0.000000D+00 E= 1.524252D-01 - MO Center= 3.7D-01, 1.6D-02, 7.4D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.412634D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.914485 4 H s 37 0.911488 8 H s - 39 -0.667664 9 H s 52 0.669881 12 H s - 6 -0.611058 1 C s 32 -0.597456 6 C py - 35 -0.599685 7 H s 45 -0.556690 10 C s - 8 -0.509077 1 C py 31 -0.480119 6 C px + 33 0.332887 6 C pz 29 0.306408 6 C pz + 18 0.273751 2 C pz 14 0.264756 2 C pz + 32 0.177085 6 C py 28 0.165523 6 C py + 13 0.152348 2 C py 17 0.148404 2 C py + 39 0.130446 9 H s 20 0.128732 3 H s - Vector 20 Occ=0.000000D+00 E= 1.673261D-01 - MO Center= -4.3D-03, 4.7D-01, 5.4D-02, r^2= 5.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.555916D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.098171 11 H s 46 0.715716 10 C px - 35 0.709749 7 H s 22 0.610678 4 H s - 52 -0.608391 12 H s 7 0.580430 1 C px - 33 -0.575887 6 C pz 39 -0.567924 9 H s - 37 -0.530522 8 H s 31 0.375913 6 C px + 33 -0.557223 6 C pz 18 0.521575 2 C pz + 14 0.321866 2 C pz 17 0.309896 2 C py + 20 0.305748 3 H s 32 -0.303426 6 C py + 39 0.303037 9 H s 29 -0.295495 6 C pz + 22 -0.223313 4 H s 50 -0.207370 11 H s - Vector 21 Occ=0.000000D+00 E= 1.723381D-01 - MO Center= -1.9D-01, -1.5D-01, -1.2D-01, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.199747D-01 + MO Center= -2.1D-01, 5.3D-02, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.886907 12 H s 24 0.861332 5 H s - 39 -0.844720 9 H s 45 -0.725449 10 C s - 22 -0.706049 4 H s 30 0.676513 6 C s - 20 -0.636279 3 H s 9 -0.558377 1 C pz - 33 -0.555947 6 C pz 7 -0.518720 1 C px + 6 1.256544 1 C s 45 1.225904 10 C s + 52 -0.686600 12 H s 24 -0.665029 5 H s + 22 -0.658898 4 H s 30 0.648634 6 C s + 50 -0.640711 11 H s 20 -0.628748 3 H s + 39 -0.615424 9 H s 37 -0.545986 8 H s - Vector 22 Occ=0.000000D+00 E= 1.798539D-01 - MO Center= -5.3D-01, -7.6D-01, -2.7D-02, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.584138D-01 + MO Center= -1.0D-01, 2.4D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.867874 1 C s 30 -1.109480 6 C s - 24 -1.072067 5 H s 20 -0.996249 3 H s - 39 0.596521 9 H s 37 0.530121 8 H s - 45 -0.519440 10 C s 35 0.495889 7 H s - 22 -0.446504 4 H s 50 0.420168 11 H s + 52 -0.863485 12 H s 46 0.808851 10 C px + 24 -0.731162 5 H s 50 0.708383 11 H s + 22 0.670980 4 H s 39 0.634542 9 H s + 37 -0.585305 8 H s 20 0.531046 3 H s + 8 -0.486945 1 C py 7 0.447493 1 C px - Vector 23 Occ=0.000000D+00 E= 2.016349D-01 - MO Center= 8.0D-01, 2.8D-01, 1.5D-01, r^2= 5.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.671573D-01 + MO Center= 4.6D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.339884 6 C s 45 -1.317435 10 C s - 37 -1.050736 8 H s 50 0.913530 11 H s - 35 -0.849592 7 H s 52 0.735630 12 H s - 33 0.694057 6 C pz 39 0.413790 9 H s - 17 0.407312 2 C py 15 -0.378649 2 C s + 35 1.056566 7 H s 37 -0.849401 8 H s + 32 0.677035 6 C py 24 0.618073 5 H s + 8 0.553669 1 C py 6 0.541909 1 C s + 45 -0.536756 10 C s 22 -0.450106 4 H s + 50 0.415264 11 H s 20 -0.402914 3 H s - Vector 24 Occ=0.000000D+00 E= 2.095998D-01 - MO Center= -8.8D-01, -5.9D-01, -2.0D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.837875D-01 + MO Center= -6.2D-01, 3.2D-02, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.281811 3 H s 9 1.120914 1 C pz - 22 -0.928097 4 H s 39 -0.674429 9 H s - 45 -0.602626 10 C s 24 -0.576859 5 H s - 15 0.534454 2 C s 35 0.534612 7 H s - 33 -0.516873 6 C pz 30 -0.403839 6 C s + 6 1.708901 1 C s 45 -1.554767 10 C s + 24 -0.899392 5 H s 20 -0.822396 3 H s + 39 0.786940 9 H s 52 0.728349 12 H s + 50 0.707606 11 H s 22 -0.690975 4 H s + 37 0.302189 8 H s 7 -0.284407 1 C px - Vector 25 Occ=0.000000D+00 E= 2.342457D-01 - MO Center= -7.3D-02, 1.8D-02, 2.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.899860D-01 + MO Center= 5.0D-01, -2.6D-01, -3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -0.968398 11 H s 32 0.958355 6 C py - 35 0.924891 7 H s 24 -0.877823 5 H s - 22 0.840516 4 H s 8 -0.739981 1 C py - 37 -0.722875 8 H s 46 -0.678237 10 C px - 52 0.588071 12 H s 30 0.581997 6 C s + 30 1.391112 6 C s 37 -0.874907 8 H s + 35 -0.835498 7 H s 45 -0.830027 10 C s + 39 0.799473 9 H s 52 0.586686 12 H s + 20 0.541303 3 H s 22 -0.538114 4 H s + 24 0.520263 5 H s 6 -0.467047 1 C s - Vector 26 Occ=0.000000D+00 E= 2.575483D-01 - MO Center= -1.9D-01, -3.5D-01, 6.4D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.005619D-01 + MO Center= -3.8D-01, -3.1D-01, 1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.763196 2 C s 6 -1.175847 1 C s - 31 1.109014 6 C px 30 -0.958478 6 C s - 7 -0.915643 1 C px 8 -0.728740 1 C py - 17 -0.687917 2 C py 45 -0.676043 10 C s - 37 -0.511262 8 H s 47 0.406744 10 C py + 30 1.150563 6 C s 20 -0.932634 3 H s + 22 0.898335 4 H s 9 -0.886787 1 C pz + 35 -0.729709 7 H s 50 0.619460 11 H s + 37 -0.569534 8 H s 45 -0.531237 10 C s + 48 -0.505260 10 C pz 24 0.455558 5 H s - Vector 27 Occ=0.000000D+00 E= 3.373577D-01 - MO Center= 1.9D-01, 3.0D-01, -7.9D-04, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.054148D-01 + MO Center= -6.7D-01, 5.5D-01, -5.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.198117 2 C px 46 -1.443307 10 C px - 30 -1.213035 6 C s 52 1.206372 12 H s - 31 1.035495 6 C px 50 -1.029381 11 H s - 6 0.994224 1 C s 8 0.914937 1 C py - 32 -0.872296 6 C py 7 0.781925 1 C px + 50 -1.112845 11 H s 39 1.084617 9 H s + 20 -0.880594 3 H s 48 0.850830 10 C pz + 22 0.798949 4 H s 9 -0.679108 1 C pz + 47 0.605648 10 C py 8 -0.361777 1 C py + 30 -0.295783 6 C s 35 0.259819 7 H s - Vector 28 Occ=0.000000D+00 E= 4.053216D-01 - MO Center= 4.7D-02, 1.2D+00, 1.2D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.350175D-01 + MO Center= 2.5D-01, -5.2D-02, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.992216 2 C py 45 -2.948013 10 C s - 47 2.658264 10 C py 15 2.303859 2 C s - 7 0.858575 1 C px 31 -0.716197 6 C px - 6 0.580553 1 C s 37 0.536662 8 H s - 48 -0.506538 10 C pz 22 0.434150 4 H s + 52 -1.077381 12 H s 24 1.009300 5 H s + 46 0.857851 10 C px 37 0.751398 8 H s + 35 -0.713289 7 H s 8 0.659126 1 C py + 22 -0.620055 4 H s 50 0.544535 11 H s + 32 -0.467441 6 C py 7 -0.448737 1 C px - Vector 29 Occ=0.000000D+00 E= 6.508885D-01 - MO Center= -5.4D-02, -5.7D-01, 4.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.508295D-01 + MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.702916 6 C px 8 0.601207 1 C py - 27 -0.446287 6 C px 7 -0.416437 1 C px - 3 0.413014 1 C px 21 -0.350115 4 H s - 43 0.344074 10 C py 36 -0.339199 8 H s - 15 0.326726 2 C s 4 -0.316365 1 C py + 15 2.855198 2 C s 6 -1.146478 1 C s + 45 -1.033198 10 C s 7 -0.972354 1 C px + 47 0.918034 10 C py 30 -0.707060 6 C s + 16 -0.603737 2 C px 8 -0.545573 1 C py + 48 -0.474988 10 C pz 18 -0.351866 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.455196D-01 + MO Center= 2.7D-01, -1.8D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.798791 2 C py 7 1.296239 1 C px + 16 1.283390 2 C px 32 -1.161325 6 C py + 37 1.129587 8 H s 45 -1.125392 10 C s + 6 1.119533 1 C s 47 1.122279 10 C py + 35 -1.081780 7 H s 18 -0.792835 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.341246D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.880107 6 C s 16 -2.597707 2 C px + 31 -2.404670 6 C px 15 -2.322268 2 C s + 17 1.214084 2 C py 32 1.198045 6 C py + 18 -1.184869 2 C pz 33 -1.048518 6 C pz + 8 -0.858078 1 C py 46 0.813109 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.494303D-01 + MO Center= -3.7D-01, 7.7D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.598469 10 C px 8 0.559234 1 C py + 42 0.459420 10 C px 4 -0.441122 1 C py + 9 -0.377351 1 C pz 23 0.370840 5 H s + 51 0.353690 12 H s 27 -0.315504 6 C px + 47 -0.290519 10 C py 5 0.273202 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.905153D-01 + MO Center= -2.4D-01, -4.2D-01, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.023294 1 C px 3 -0.664580 1 C px + 32 -0.610353 6 C py 16 0.510656 2 C px + 46 -0.452275 10 C px 47 0.426331 10 C py + 31 -0.405885 6 C px 48 -0.371721 10 C pz + 34 -0.307898 7 H s 6 0.305512 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.006320D-01 + MO Center= 3.3D-01, -1.0D-01, 4.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.742939 10 C py 29 -0.582876 6 C pz + 9 0.565790 1 C pz 33 0.497580 6 C pz + 43 -0.420871 10 C py 16 -0.411356 2 C px + 14 -0.396621 2 C pz 17 0.326486 2 C py + 15 0.278486 2 C s 7 -0.270976 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.131773D-01 + MO Center= 1.3D-01, 2.0D-01, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.728992 10 C py 16 0.709956 2 C px + 48 0.682257 10 C pz 15 -0.654632 2 C s + 8 0.607317 1 C py 7 0.521507 1 C px + 43 0.497727 10 C py 44 -0.464288 10 C pz + 18 0.441549 2 C pz 30 -0.433193 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.677058D-01 + MO Center= -3.8D-01, 1.1D-01, -8.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.890238 10 C pz 9 0.848001 1 C pz + 8 0.561492 1 C py 44 0.543356 10 C pz + 47 -0.507909 10 C py 5 -0.499907 1 C pz + 19 0.344989 3 H s 38 -0.344857 9 H s + 4 -0.337875 1 C py 21 -0.303910 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.118225D-01 + MO Center= 6.8D-01, -3.5D-01, 3.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.798376 6 C pz 29 -0.704555 6 C pz + 32 0.496447 6 C py 28 -0.442309 6 C py + 17 -0.405250 2 C py 16 0.356742 2 C px + 14 0.347331 2 C pz 48 -0.328695 10 C pz + 18 -0.299113 2 C pz 9 -0.274798 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.409782D-01 + MO Center= 1.8D-01, -1.9D-01, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.000188 2 C py 47 0.762756 10 C py + 13 -0.647559 2 C py 16 0.607609 2 C px + 7 0.592038 1 C px 48 -0.512371 10 C pz + 8 0.472161 1 C py 34 0.460769 7 H s + 18 -0.375820 2 C pz 23 0.366955 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.510357D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.661872 8 H s 31 -0.616538 6 C px + 7 -0.598278 1 C px 12 0.531583 2 C px + 34 0.511304 7 H s 30 -0.500902 6 C s + 27 0.456199 6 C px 46 -0.359354 10 C px + 16 -0.347775 2 C px 17 -0.320100 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.930222D-01 + MO Center= -6.3D-02, -5.0D-02, 6.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.476826 2 C pz 16 1.355213 2 C px + 30 -1.164966 6 C s 9 -1.054303 1 C pz + 46 -0.810825 10 C px 45 0.716960 10 C s + 6 0.700365 1 C s 48 -0.659461 10 C pz + 14 -0.551170 2 C pz 24 0.501393 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.355421D-01 + MO Center= -1.5D-01, -3.5D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.177970 2 C px 8 1.141857 1 C py + 17 -1.010561 2 C py 48 0.952126 10 C pz + 46 -0.889126 10 C px 30 -0.843468 6 C s + 9 0.758887 1 C pz 50 -0.711744 11 H s + 22 -0.705857 4 H s 47 0.703814 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.739939D-01 + MO Center= -5.7D-01, 1.4D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957618 2 C px 30 -0.790619 6 C s + 18 0.585504 2 C pz 19 0.501815 3 H s + 38 0.498312 9 H s 8 0.490762 1 C py + 21 0.481507 4 H s 17 -0.476666 2 C py + 49 0.474643 11 H s 46 -0.467526 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.946378D-01 + MO Center= 1.5D-01, -8.3D-02, -2.9D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.332789 10 C px 17 -1.041882 2 C py + 8 0.867558 1 C py 16 -0.819763 2 C px + 52 -0.811880 12 H s 9 -0.766698 1 C pz + 24 0.761701 5 H s 6 -0.732548 1 C s + 35 0.706644 7 H s 37 -0.702857 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042442D+00 + MO Center= -5.8D-01, 1.2D-01, -3.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.755981 3 H s 18 0.692261 2 C pz + 39 0.622863 9 H s 50 -0.601725 11 H s + 19 -0.593626 3 H s 38 -0.552909 9 H s + 49 0.513200 11 H s 21 0.500141 4 H s + 22 -0.473511 4 H s 33 -0.429189 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053661D+00 + MO Center= 7.3D-01, -4.9D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.412042 6 C py 35 1.265821 7 H s + 37 -1.211751 8 H s 31 0.842076 6 C px + 46 -0.777252 10 C px 28 -0.703899 6 C py + 22 0.695972 4 H s 8 -0.585526 1 C py + 33 -0.553003 6 C pz 52 0.543690 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079058D+00 + MO Center= -8.1D-01, 2.9D-01, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.058445 9 H s 20 1.011651 3 H s + 50 0.851268 11 H s 22 -0.814884 4 H s + 38 0.673717 9 H s 19 -0.612798 3 H s + 9 0.562529 1 C pz 48 -0.524516 10 C pz + 49 -0.496529 11 H s 21 0.470590 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088666D+00 + MO Center= -2.5D-01, -2.5D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.837372 5 H s 51 -0.658091 12 H s + 24 -0.647845 5 H s 32 -0.627143 6 C py + 31 -0.506807 6 C px 46 0.478120 10 C px + 17 -0.458299 2 C py 52 0.426732 12 H s + 16 -0.419065 2 C px 7 -0.416205 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.112584D+00 + MO Center= 4.0D-01, -7.0D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.913796 5 H s 52 0.911062 12 H s + 51 -0.808141 12 H s 23 -0.677881 5 H s + 31 0.658100 6 C px 37 -0.652622 8 H s + 35 -0.618478 7 H s 30 0.422459 6 C s + 6 -0.411482 1 C s 27 -0.412394 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148123D+00 + MO Center= -6.0D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884631 12 H s 47 0.848059 10 C py + 8 0.759615 1 C py 24 0.727241 5 H s + 46 0.611316 10 C px 45 0.559391 10 C s + 50 -0.551753 11 H s 6 -0.547057 1 C s + 49 0.509688 11 H s 21 -0.489527 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167216D+00 + MO Center= 1.7D-01, -2.0D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.728990 2 C px 30 -1.658054 6 C s + 31 1.392719 6 C px 17 -1.376881 2 C py + 18 1.271230 2 C pz 35 -0.715944 7 H s + 45 0.717941 10 C s 15 0.703464 2 C s + 37 -0.695448 8 H s 32 -0.674840 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425608D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.302679 6 C s 26 -1.253147 6 C s + 11 -0.928248 2 C s 15 0.899122 2 C s + 16 -0.818263 2 C px 37 -0.622379 8 H s + 35 -0.594210 7 H s 2 -0.540395 1 C s + 41 -0.542516 10 C s 45 0.540058 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510145D+00 + MO Center= 6.3D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.084069 2 C py 32 -2.233078 6 C py + 16 2.210970 2 C px 45 -1.493792 10 C s + 31 -1.388106 6 C px 18 -1.329064 2 C pz + 6 1.322188 1 C s 33 0.996471 6 C pz + 7 0.841283 1 C px 35 -0.789335 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745209D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.700131 6 C s 6 -2.032081 1 C s + 45 -1.817498 10 C s 16 -1.788378 2 C px + 15 -1.761765 2 C s 26 -1.302281 6 C s + 41 0.969502 10 C s 2 0.934022 1 C s + 31 -0.870018 6 C px 11 0.707899 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909127D+00 + MO Center= 6.4D-02, -5.3D-02, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.965441 2 C s 45 -2.807056 10 C s + 6 -2.535063 1 C s 30 -2.208179 6 C s + 11 -1.632148 2 C s 41 0.993195 10 C s + 2 0.895766 1 C s 7 -0.587760 1 C px + 31 0.572326 6 C px 52 0.493265 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035686D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.145317 1 C s 45 -3.920229 10 C s + 17 2.164000 2 C py 16 1.616375 2 C px + 2 -1.530994 1 C s 41 1.458306 10 C s + 18 -0.923409 2 C pz 32 -0.846243 6 C py + 7 0.762822 1 C px 47 0.710461 10 C py center of mass -------------- - x = -0.02625036 y = 0.08662717 z = 0.12009975 + x = 0.16236382 y = -0.23377781 z = 0.10435111 moments of inertia (a.u.) ------------------ - 196.905282237074 -11.754652985824 14.037263629187 - -11.754652985824 209.902562650664 7.380414871278 - 14.037263629187 7.380414871278 380.069684130820 + 213.492561916901 -22.319412000554 -23.019613796051 + -22.319412000554 250.719629997142 77.649913851529 + -23.019613796051 77.649913851529 341.640277499054 Multipole analysis of the density --------------------------------- @@ -96058,19 +167130,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.074608 0.474960 0.474960 -1.024527 - 1 0 1 0 -0.203097 -0.884433 -0.884433 1.565770 - 1 0 0 1 -0.107521 -1.659976 -1.659976 3.212430 + 1 1 0 0 -0.155726 -2.113305 -2.113305 4.070883 + 1 0 1 0 0.050644 3.517972 3.517972 -6.985300 + 1 0 0 1 -0.127109 -1.326283 -1.326283 2.525457 - 2 2 0 0 -18.983167 -73.686089 -73.686089 128.389012 - 2 1 1 0 0.317994 -3.825279 -3.825279 7.968552 - 2 1 0 1 0.143045 4.419602 4.419602 -8.696158 - 2 0 2 0 -19.679202 -68.686155 -68.686155 117.693109 - 2 0 1 1 -0.628550 2.245161 2.245161 -5.118871 - 2 0 0 2 -20.918758 -16.760660 -16.760660 12.602561 + 2 2 0 0 -19.089044 -71.303163 -71.303163 123.517282 + 2 1 1 0 0.264908 -6.867484 -6.867484 13.999877 + 2 1 0 1 0.115882 -6.993294 -6.993294 14.102470 + 2 0 2 0 -19.365859 -60.703647 -60.703647 102.041435 + 2 0 1 1 -0.748504 24.392676 24.392676 -49.533857 + 2 0 0 2 -20.466764 -31.576631 -31.576631 42.686499 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -96091,28 +167224,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.437127 -1.297630 0.299668 0.002274 -0.004378 -0.005105 - 2 C -0.047965 0.297106 0.390149 0.004797 -0.006560 -0.010202 - 3 H -2.874977 -1.961224 -1.639233 -0.004992 -0.005059 -0.004353 - 4 H -4.003247 -0.140402 0.954279 0.008033 0.002080 -0.001505 - 5 H -2.259326 -3.008255 1.465248 0.001079 -0.004500 -0.001923 - 6 C 2.309198 -1.224505 -0.070655 0.004794 -0.007013 -0.000668 - 7 H 2.347443 -3.047275 0.961452 0.003382 -0.003603 0.021190 - 8 H 4.070654 -0.207667 0.307907 0.003445 -0.001939 0.001501 - 9 H 1.715135 -0.941794 -2.054984 -0.037570 0.045065 0.014715 - 10 C 0.102131 2.775759 -0.031978 0.004564 -0.002708 -0.014713 - 11 H -1.545671 3.965451 0.048459 0.003027 -0.006667 0.004954 - 12 H 1.968045 3.602557 -0.353803 0.007166 -0.004718 -0.003891 + 1 C -2.256475 -1.550624 0.369905 0.000102 0.000652 -0.000000 + 2 C 0.309956 -0.291774 0.253180 -0.000791 0.000335 0.000883 + 3 H -2.859455 -2.050474 -1.552155 0.000928 0.000743 0.000261 + 4 H -3.690598 -0.263792 1.137162 -0.000699 -0.000186 -0.001021 + 5 H -2.215196 -3.270180 1.512215 0.000033 0.000579 -0.000606 + 6 C 2.415173 -1.317297 1.184149 -0.000866 0.000244 -0.000166 + 7 H 2.440164 -3.123935 2.153854 0.001439 -0.000186 -0.000789 + 8 H 4.224724 -0.383157 0.937642 -0.000816 0.000169 -0.001614 + 9 H -0.020211 1.673581 -3.233811 0.001292 -0.003289 0.002077 + 10 C 0.371217 2.140682 -1.252061 -0.000328 -0.000250 0.001226 + 11 H -1.066235 3.488654 -0.609004 0.000761 0.001000 -0.000189 + 12 H 2.218457 3.058077 -1.151486 -0.001055 0.000188 -0.000063 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.33095162322667 + neb: final energy -156.37236014952464 neb: running bead 5 NWChem DFT Module @@ -96122,6 +167255,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -96138,9 +167281,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -96169,7 +167312,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -96181,317 +167324,570 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 685.4 - Time prior to 1st pass: 685.4 + Time after variat. SCF: 112.4 + Time prior to 1st pass: 112.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2326448521 -2.76D+02 1.29D-06 9.96D-10 686.1 - d= 0,ls=0.0,diis 2 -156.2326448519 1.70D-10 9.08D-07 2.18D-09 686.4 - d= 0,ls=0.0,diis 3 -156.2326448522 -2.85D-10 2.24D-07 1.83D-10 686.7 - d= 0,ls=0.0,diis 4 -156.2326448522 -2.72D-11 1.74D-08 1.91D-13 687.0 - d= 0,ls=0.0,diis 5 -156.2326448522 -2.84D-13 7.02D-09 9.64D-14 687.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2326448522 0.00D+00 2.35D-09 3.42D-15 687.6 - d= 0,ls=0.0,diis 7 -156.2326448522 -5.68D-14 5.48D-10 1.45D-16 687.9 + d= 0,ls=0.0,diis 1 -156.3726532079 -2.76D+02 5.06D-06 1.56D-08 112.5 + d= 0,ls=0.0,diis 2 -156.3726532029 4.99D-09 3.16D-06 5.37D-08 112.5 - Total DFT energy = -156.232644852229 - One electron energy = -446.098230769098 - Coulomb energy = 194.201320374202 - Exchange-Corr. energy = -24.524687075090 - Nuclear repulsion energy = 120.188952617757 + Total DFT energy = -156.372653202886 + One electron energy = -444.654606863514 + Coulomb energy = 193.593463863157 + Exchange-Corr. energy = -24.590487855010 + Nuclear repulsion energy = 119.278977652481 - Numeric. integr. density = 31.999985973512 + Numeric. integr. density = 31.999993366535 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009132D+01 - MO Center= 5.3D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013013D+01 + MO Center= 1.6D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985552 10 C s + 10 0.985536 2 C s 11 0.109966 2 C s + 15 -0.094828 2 C s 30 0.032879 6 C s - Vector 5 Occ=2.000000D+00 E=-8.422717D-01 - MO Center= 1.3D-01, 5.0D-02, -4.2D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011296D+01 + MO Center= -1.0D+00, -5.6D-01, 8.0D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.449040 2 C s 30 0.189151 6 C s - 10 -0.173291 2 C s 6 0.167870 1 C s - 11 0.163640 2 C s + 1 0.918675 1 C s 40 -0.359319 10 C s + 2 0.105696 1 C s 6 -0.091114 1 C s + 41 -0.043117 10 C s 45 0.041769 10 C s - Vector 6 Occ=2.000000D+00 E=-7.028617D-01 - MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011220D+01 + MO Center= 1.0D-02, 8.7D-01, -5.6D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574400 1 C s 30 -0.203271 6 C s - 1 -0.188680 1 C s 2 0.178896 1 C s + 40 0.918219 10 C s 1 0.358211 1 C s + 41 0.103907 10 C s 45 -0.084560 10 C s + 2 0.038774 1 C s 6 -0.027271 1 C s - Vector 7 Occ=2.000000D+00 E=-6.664051D-01 - MO Center= 4.3D-01, 4.2D-01, 5.1D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010177D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413633 10 C s 30 0.402558 6 C s - 13 -0.201306 2 C py 41 -0.162704 10 C s - 40 0.158558 10 C s + 25 0.985079 6 C s 26 0.106417 6 C s + 30 -0.080801 6 C s 15 0.025090 2 C s - Vector 8 Occ=2.000000D+00 E=-5.307729D-01 - MO Center= 4.9D-01, 9.7D-02, 8.2D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030786D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.458212 2 C s 30 -0.330785 6 C s - 45 -0.297796 10 C s 6 -0.163523 1 C s - 27 -0.159018 6 C px + 15 0.333501 2 C s 6 0.241000 1 C s + 45 0.238915 10 C s 30 0.197748 6 C s + 11 0.171512 2 C s 10 -0.161960 2 C s + 26 0.112954 6 C s 25 -0.102291 6 C s + 1 -0.099781 1 C s 40 -0.100190 10 C s - Vector 9 Occ=2.000000D+00 E=-4.758050D-01 - MO Center= -1.2D-01, -1.4D-01, -1.8D-03, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.902252D-01 + MO Center= -5.1D-01, 2.6D-02, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.177638 2 C px 42 0.172177 10 C px - 15 -0.169989 2 C s 3 -0.150477 1 C px + 6 0.486698 1 C s 45 -0.433936 10 C s + 1 -0.159558 1 C s 2 0.150934 1 C s + 40 0.142080 10 C s 41 -0.133993 10 C s + 13 -0.101707 2 C py 23 0.096821 5 H s + 12 -0.092410 2 C px 19 0.090583 3 H s - Vector 10 Occ=2.000000D+00 E=-4.488353D-01 - MO Center= -5.1D-02, 1.3D-01, 1.3D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787377D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.208907 2 C py 43 -0.203375 10 C py - 27 0.191350 6 C px 45 -0.188558 10 C s - 4 0.176779 1 C py 17 0.170213 2 C py - 3 -0.159309 1 C px + 30 0.415863 6 C s 45 -0.333214 10 C s + 6 -0.246266 1 C s 26 0.172493 6 C s + 25 -0.163601 6 C s 12 0.155365 2 C px + 40 0.108721 10 C s 41 -0.104261 10 C s + 34 0.095234 7 H s 36 0.093728 8 H s - Vector 11 Occ=2.000000D+00 E=-4.310772D-01 - MO Center= -6.1D-01, -2.1D-01, 3.7D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.208564D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.278651 1 C pz 9 0.219769 1 C pz - 42 0.156905 10 C px 19 -0.154008 3 H s + 15 0.463747 2 C s 30 -0.283184 6 C s + 6 -0.188800 1 C s 45 -0.183789 10 C s + 27 -0.178677 6 C px 3 0.140754 1 C px + 43 -0.139538 10 C py 11 0.138673 2 C s + 10 -0.134435 2 C s 34 -0.128226 7 H s - Vector 12 Occ=2.000000D+00 E=-3.849502D-01 - MO Center= -5.4D-01, -2.4D-03, 5.0D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.512825D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.232071 10 C py 13 0.219024 2 C py - 4 -0.196327 1 C py 21 -0.174030 4 H s - 22 -0.170029 4 H s 8 -0.155251 1 C py - 5 -0.151701 1 C pz + 28 0.221828 6 C py 3 -0.175418 1 C px + 13 0.154875 2 C py 34 -0.150616 7 H s + 32 0.143175 6 C py 36 0.135456 8 H s + 12 0.130020 2 C px 42 0.129170 10 C px + 27 0.126540 6 C px 35 -0.121087 7 H s - Vector 13 Occ=2.000000D+00 E=-3.758662D-01 - MO Center= 5.8D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.440205D-01 + MO Center= 1.3D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.245909 10 C px 4 0.194012 1 C py - 46 0.179414 10 C px 28 -0.173570 6 C py - 51 0.155962 12 H s 8 0.154528 1 C py - 23 -0.151706 5 H s + 4 0.198134 1 C py 27 0.194057 6 C px + 12 -0.180350 2 C px 42 -0.178252 10 C px + 23 -0.156170 5 H s 51 -0.144287 12 H s + 8 0.142085 1 C py 46 -0.131075 10 C px + 30 0.123712 6 C s 43 -0.123839 10 C py - Vector 14 Occ=2.000000D+00 E=-3.591880D-01 - MO Center= 2.1D-01, -1.6D-01, 1.2D-01, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.299954D-01 + MO Center= -5.7D-01, 1.7D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.218756 1 C px 7 0.171367 1 C px - 37 0.171090 8 H s 28 0.164108 6 C py - 13 -0.159612 2 C py 12 -0.157546 2 C px - 36 0.156304 8 H s + 5 0.208900 1 C pz 44 0.208354 10 C pz + 48 0.154073 10 C pz 9 0.153245 1 C pz + 38 -0.143761 9 H s 19 -0.141663 3 H s + 14 0.133397 2 C pz 4 0.132517 1 C py + 21 0.132695 4 H s 39 -0.132322 9 H s - Vector 15 Occ=2.000000D+00 E=-3.378590D-01 - MO Center= 1.2D-01, -7.5D-02, -3.6D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.840148D-01 + MO Center= -7.1D-01, 2.3D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.234865 2 C px 39 -0.192004 9 H s - 27 -0.179083 6 C px 14 0.177670 2 C pz - 16 0.176051 2 C px 28 0.158929 6 C py - 18 0.153881 2 C pz + 5 0.242515 1 C pz 44 -0.230915 10 C pz + 9 0.194005 1 C pz 48 -0.183791 10 C pz + 38 0.173750 9 H s 19 -0.168597 3 H s + 39 0.158250 9 H s 43 -0.154081 10 C py + 20 -0.152913 3 H s 21 0.152791 4 H s - Vector 16 Occ=2.000000D+00 E=-1.770715D-01 - MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.692924D-01 + MO Center= 5.6D-02, -4.8D-02, 5.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.426471 10 C pz 33 -0.386155 6 C pz - 44 0.339695 10 C pz 29 -0.289720 6 C pz - 18 0.198076 2 C pz 39 0.175248 9 H s - 30 0.174105 6 C s + 42 0.249447 10 C px 4 0.196789 1 C py + 46 0.196347 10 C px 51 0.175214 12 H s + 23 -0.170278 5 H s 52 0.164986 12 H s + 24 -0.161180 5 H s 8 0.154737 1 C py + 28 -0.154625 6 C py 36 -0.123363 8 H s - Vector 17 Occ=0.000000D+00 E= 1.970189D-02 - MO Center= 3.4D-01, 3.1D-01, -1.2D-01, r^2= 3.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.654817D-01 + MO Center= -9.4D-02, -2.0D-02, -1.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.537128 10 C pz 18 0.533837 2 C pz - 30 0.520317 6 C s 33 -0.408921 6 C pz - 45 0.306360 10 C s 14 0.303261 2 C pz - 44 -0.298844 10 C pz 39 -0.235434 9 H s - 29 -0.232821 6 C pz 20 0.229844 3 H s + 12 0.230677 2 C px 27 -0.209834 6 C px + 3 -0.203941 1 C px 42 -0.177685 10 C px + 7 -0.156984 1 C px 46 -0.152266 10 C px + 16 0.144821 2 C px 50 0.122138 11 H s + 22 0.116026 4 H s 31 -0.115808 6 C px - Vector 18 Occ=0.000000D+00 E= 3.823319D-02 - MO Center= 3.4D-01, -2.0D-01, -7.0D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-3.339251D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.214642 9 H s 18 0.565367 2 C pz - 20 0.484639 3 H s 30 -0.486769 6 C s - 6 -0.343486 1 C s 33 0.328885 6 C pz - 15 -0.317465 2 C s 14 0.259394 2 C pz - 38 0.216885 9 H s 35 0.197723 7 H s + 13 0.227549 2 C py 43 -0.214114 10 C py + 3 -0.200991 1 C px 47 -0.167074 10 C py + 12 0.156273 2 C px 17 0.156563 2 C py + 4 -0.155080 1 C py 7 -0.154142 1 C px + 37 -0.154441 8 H s 35 0.153597 7 H s - Vector 19 Occ=0.000000D+00 E= 1.282544D-01 - MO Center= -3.1D-01, -1.2D-01, 2.7D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.413955D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.360502 1 C s 22 -0.847007 4 H s - 24 -0.847184 5 H s 52 -0.662601 12 H s - 37 -0.651963 8 H s 45 0.606210 10 C s - 30 0.530622 6 C s 47 0.502321 10 C py - 50 -0.487392 11 H s 31 0.472543 6 C px + 33 0.332023 6 C pz 29 0.305688 6 C pz + 18 0.270833 2 C pz 14 0.262779 2 C pz + 32 0.177796 6 C py 28 0.165511 6 C py + 13 0.155939 2 C py 17 0.152026 2 C py + 39 0.129261 9 H s 20 0.128367 3 H s - Vector 20 Occ=0.000000D+00 E= 1.598410D-01 - MO Center= 1.6D-01, -7.4D-01, 3.4D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.516199D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.090158 7 H s 32 0.819855 6 C py - 24 0.782679 5 H s 37 -0.785724 8 H s - 8 0.776930 1 C py 22 -0.716128 4 H s - 6 0.542779 1 C s 15 -0.384770 2 C s - 33 -0.377368 6 C pz 52 -0.308373 12 H s + 33 -0.556464 6 C pz 18 0.519053 2 C pz + 14 0.320304 2 C pz 17 0.312880 2 C py + 32 -0.302728 6 C py 39 0.299082 9 H s + 29 -0.296131 6 C pz 20 0.292983 3 H s + 22 -0.230890 4 H s 50 -0.216221 11 H s - Vector 21 Occ=0.000000D+00 E= 1.642160D-01 - MO Center= -6.8D-01, 2.6D-01, 2.6D-01, r^2= 5.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.200756D-01 + MO Center= -2.0D-01, 5.0D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.910973 4 H s 50 0.908429 11 H s - 24 -0.833304 5 H s 7 0.806185 1 C px - 52 -0.768694 12 H s 46 0.715223 10 C px - 8 -0.459726 1 C py 6 0.449784 1 C s - 16 0.369186 2 C px 30 -0.359915 6 C s + 6 1.253311 1 C s 45 1.227605 10 C s + 52 -0.694004 12 H s 24 -0.669485 5 H s + 22 -0.652262 4 H s 30 0.653852 6 C s + 50 -0.638202 11 H s 20 -0.627173 3 H s + 39 -0.610579 9 H s 37 -0.546753 8 H s - Vector 22 Occ=0.000000D+00 E= 1.763378D-01 - MO Center= -2.9D-01, -2.6D-01, -1.5D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.585543D-01 + MO Center= -1.0D-01, 2.5D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.672360 1 C s 20 -1.141217 3 H s - 30 -0.778370 6 C s 52 0.763227 12 H s - 37 0.717450 8 H s 45 -0.711624 10 C s - 24 -0.690005 5 H s 22 -0.532958 4 H s - 35 0.444798 7 H s 31 -0.391355 6 C px + 52 -0.857688 12 H s 46 0.815203 10 C px + 24 -0.717480 5 H s 50 0.712752 11 H s + 22 0.665660 4 H s 39 0.646368 9 H s + 37 -0.594817 8 H s 20 0.547976 3 H s + 8 -0.483256 1 C py 31 0.453813 6 C px - Vector 23 Occ=0.000000D+00 E= 1.981715D-01 - MO Center= 7.6D-01, -5.2D-02, 1.5D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.665486D-01 + MO Center= 4.5D-01, -5.9D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.709270 6 C s 45 -1.046923 10 C s - 37 -1.017767 8 H s 35 -0.943223 7 H s - 50 0.732932 11 H s 52 0.676283 12 H s - 15 -0.649161 2 C s 20 -0.565775 3 H s - 9 -0.485077 1 C pz 33 0.392950 6 C pz + 35 1.057521 7 H s 37 -0.838551 8 H s + 32 0.675293 6 C py 24 0.605504 5 H s + 6 0.568054 1 C s 45 -0.564384 10 C s + 8 0.544196 1 C py 22 -0.456226 4 H s + 20 -0.435709 3 H s 50 0.389743 11 H s - Vector 24 Occ=0.000000D+00 E= 2.057675D-01 - MO Center= -9.5D-01, 1.0D-01, -1.5D-01, r^2= 5.1D+00 + Vector 21 Occ=0.000000D+00 E= 1.836927D-01 + MO Center= -6.0D-01, 3.4D-02, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.337479 10 C s 20 -1.206962 3 H s - 9 -1.095793 1 C pz 50 -0.834006 11 H s - 22 0.794239 4 H s 24 0.643549 5 H s - 52 -0.624145 12 H s 15 -0.546240 2 C s - 18 0.449479 2 C pz 39 0.416987 9 H s + 6 1.690452 1 C s 45 -1.557300 10 C s + 24 -0.913743 5 H s 20 -0.804006 3 H s + 39 0.784757 9 H s 52 0.740561 12 H s + 50 0.702125 11 H s 22 -0.683403 4 H s + 37 0.310876 8 H s 7 -0.289268 1 C px - Vector 25 Occ=0.000000D+00 E= 2.395984D-01 - MO Center= -3.1D-01, 1.1D-03, 1.7D-01, r^2= 4.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.906018D-01 + MO Center= 5.8D-01, -3.2D-01, 3.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.447911 2 C s 7 -0.974961 1 C px - 6 -0.934220 1 C s 50 0.898554 11 H s - 30 -0.801288 6 C s 31 0.733163 6 C px - 45 -0.734071 10 C s 46 0.666240 10 C px - 24 0.580666 5 H s 32 -0.515916 6 C py + 30 1.459044 6 C s 37 -0.892303 8 H s + 35 -0.881762 7 H s 45 -0.840797 10 C s + 39 0.751208 9 H s 52 0.609341 12 H s + 24 0.551305 5 H s 20 0.508993 3 H s + 6 -0.502322 1 C s 22 -0.504376 4 H s - Vector 26 Occ=0.000000D+00 E= 2.431361D-01 - MO Center= 1.9D-01, -8.9D-02, 2.6D-01, r^2= 5.8D+00 + Vector 23 Occ=0.000000D+00 E= 2.000403D-01 + MO Center= -4.4D-01, -2.5D-01, 8.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.283079 2 C s 37 -0.995952 8 H s - 35 0.979376 7 H s 8 -0.928611 1 C py - 22 0.790627 4 H s 32 0.788755 6 C py - 6 -0.724341 1 C s 52 0.691267 12 H s - 50 -0.663587 11 H s 31 0.602436 6 C px + 30 1.075498 6 C s 20 -0.946720 3 H s + 22 0.902145 4 H s 9 -0.895473 1 C pz + 35 -0.685651 7 H s 50 0.669057 11 H s + 48 -0.544064 10 C pz 37 -0.529648 8 H s + 39 -0.499777 9 H s 45 -0.490741 10 C s - Vector 27 Occ=0.000000D+00 E= 3.431370D-01 - MO Center= 3.1D-01, 1.8D-01, 6.6D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.046782D-01 + MO Center= -7.1D-01, 5.6D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.291032 2 C px 46 -1.343105 10 C px - 30 -1.333208 6 C s 32 -1.174655 6 C py - 15 1.046947 2 C s 31 1.034835 6 C px - 52 1.035852 12 H s 50 -0.999811 11 H s - 6 0.933305 1 C s 7 0.842622 1 C px + 50 -1.113019 11 H s 39 1.072284 9 H s + 20 -0.873318 3 H s 48 0.844846 10 C pz + 22 0.835637 4 H s 9 -0.678817 1 C pz + 47 0.597518 10 C py 8 -0.393238 1 C py + 30 -0.257394 6 C s 35 0.218012 7 H s - Vector 28 Occ=0.000000D+00 E= 3.954463D-01 - MO Center= 1.4D-01, 9.4D-01, -3.2D-02, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 2.350221D-01 + MO Center= 2.6D-01, -4.1D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.828296 2 C py 45 -2.457810 10 C s - 47 2.362382 10 C py 15 1.608012 2 C s - 31 -1.126464 6 C px 37 0.728552 8 H s - 7 0.711555 1 C px 30 0.653254 6 C s - 52 -0.472678 12 H s 48 -0.461083 10 C pz + 52 -1.092227 12 H s 24 1.003186 5 H s + 46 0.872941 10 C px 37 0.768956 8 H s + 35 -0.689982 7 H s 8 0.638726 1 C py + 22 -0.603379 4 H s 50 0.532599 11 H s + 7 -0.469796 1 C px 32 -0.468533 6 C py - Vector 29 Occ=0.000000D+00 E= 6.453286D-01 - MO Center= -1.7D-01, -4.2D-01, 2.5D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.495667D-01 + MO Center= -2.5D-01, -9.5D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.514587 1 C py 7 0.479527 1 C px - 31 -0.461459 6 C px 47 0.433052 10 C py - 3 -0.424472 1 C px 43 -0.411191 10 C py - 27 0.395084 6 C px 21 0.367739 4 H s - 32 -0.316774 6 C py 4 0.300956 1 C py + 15 2.846667 2 C s 6 -1.151161 1 C s + 45 -1.028094 10 C s 7 -0.954466 1 C px + 47 0.907432 10 C py 30 -0.691024 6 C s + 16 -0.604887 2 C px 8 -0.561242 1 C py + 48 -0.506799 10 C pz 18 -0.340313 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.450491D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.796873 2 C py 7 1.298347 1 C px + 16 1.265748 2 C px 32 -1.148665 6 C py + 6 1.118549 1 C s 37 1.122750 8 H s + 47 1.113728 10 C py 45 -1.105080 10 C s + 35 -1.079789 7 H s 18 -0.798534 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.346597D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.865538 6 C s 16 -2.590344 2 C px + 31 -2.395361 6 C px 15 -2.320771 2 C s + 17 1.197753 2 C py 18 -1.196971 2 C pz + 32 1.191271 6 C py 33 -1.075720 6 C pz + 8 -0.855492 1 C py 46 0.811406 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492110D-01 + MO Center= -3.7D-01, 7.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.607032 10 C px 8 0.561754 1 C py + 42 0.462520 10 C px 4 -0.440592 1 C py + 9 -0.376903 1 C pz 23 0.370894 5 H s + 51 0.354207 12 H s 27 -0.315087 6 C px + 47 -0.275212 10 C py 5 0.272988 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910181D-01 + MO Center= -1.9D-01, -3.6D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996096 1 C px 3 -0.645046 1 C px + 32 -0.613420 6 C py 47 0.494061 10 C py + 16 0.461387 2 C px 46 -0.447322 10 C px + 31 -0.404938 6 C px 48 -0.375837 10 C pz + 43 -0.329255 10 C py 34 -0.312230 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.004888D-01 + MO Center= 3.0D-01, -1.6D-01, 6.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.674126 10 C py 29 -0.577526 6 C pz + 9 0.558680 1 C pz 33 0.482491 6 C pz + 14 -0.409105 2 C pz 16 -0.402547 2 C px + 43 -0.385560 10 C py 7 -0.320548 1 C px + 17 0.281535 2 C py 13 -0.277134 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.116360D-01 + MO Center= 1.1D-01, 2.0D-01, -5.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.759179 10 C py 16 -0.733375 2 C px + 15 0.681908 2 C s 48 -0.681134 10 C pz + 8 -0.606161 1 C py 7 -0.545266 1 C px + 43 -0.507708 10 C py 18 -0.456071 2 C pz + 44 0.455962 10 C pz 30 0.445112 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.674709D-01 + MO Center= -3.9D-01, 9.7D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.878641 10 C pz 9 0.870618 1 C pz + 8 0.552720 1 C py 44 0.530018 10 C pz + 5 -0.509216 1 C pz 47 -0.493873 10 C py + 38 -0.342973 9 H s 19 0.340998 3 H s + 4 -0.336215 1 C py 21 -0.305120 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.114617D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.816225 6 C pz 29 -0.718152 6 C pz + 32 0.493206 6 C py 28 -0.437784 6 C py + 17 -0.365221 2 C py 14 0.362709 2 C pz + 18 -0.354885 2 C pz 16 0.307666 2 C px + 48 -0.281456 10 C pz 9 -0.261360 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403092D-01 + MO Center= 1.3D-01, -2.0D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036101 2 C py 47 0.785827 10 C py + 13 -0.646476 2 C py 7 0.630618 1 C px + 16 0.567231 2 C px 48 -0.497237 10 C pz + 8 0.459297 1 C py 34 0.449048 7 H s + 18 -0.438771 2 C pz 23 0.378956 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.506365D-01 + MO Center= 1.1D+00, -6.1D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.667342 8 H s 31 0.647978 6 C px + 7 0.574560 1 C px 34 -0.530220 7 H s + 12 -0.520672 2 C px 30 0.485068 6 C s + 27 -0.462140 6 C px 46 0.349235 10 C px + 16 0.341231 2 C px 33 0.301526 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.971268D-01 + MO Center= -6.9D-02, 3.4D-03, 2.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.480238 2 C px 18 1.401894 2 C pz + 30 -1.252825 6 C s 9 -1.021680 1 C pz + 46 -0.884781 10 C px 6 0.741631 1 C s + 45 0.719048 10 C s 48 -0.687396 10 C pz + 24 0.536294 5 H s 52 0.523131 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.342747D-01 + MO Center= -1.4D-01, -5.3D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.092033 1 C py 16 1.086407 2 C px + 48 0.991225 10 C pz 17 -0.978521 2 C py + 46 -0.837387 10 C px 9 0.828092 1 C pz + 30 -0.746684 6 C s 18 -0.714959 2 C pz + 47 0.714973 10 C py 50 -0.696295 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.733356D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959236 2 C px 30 -0.780876 6 C s + 18 0.554744 2 C pz 38 0.499679 9 H s + 19 0.494433 3 H s 21 0.482858 4 H s + 49 0.480925 11 H s 8 0.477913 1 C py + 46 -0.476324 10 C px 17 -0.471286 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942401D-01 + MO Center= 1.4D-01, -1.2D-01, 1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.313661 10 C px 17 -1.046584 2 C py + 8 0.896270 1 C py 16 -0.790780 2 C px + 52 -0.786918 12 H s 24 0.768765 5 H s + 9 -0.751913 1 C pz 6 -0.719269 1 C s + 35 0.715561 7 H s 37 -0.705466 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042446D+00 + MO Center= -6.2D-01, 1.9D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.730059 3 H s 18 0.691850 2 C pz + 39 0.648073 9 H s 50 -0.623876 11 H s + 19 -0.583315 3 H s 38 -0.573743 9 H s + 49 0.528024 11 H s 21 0.511355 4 H s + 22 -0.505078 4 H s 33 -0.403522 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052868D+00 + MO Center= 7.9D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.432071 6 C py 35 1.285675 7 H s + 37 -1.229756 8 H s 31 0.858883 6 C px + 46 -0.775359 10 C px 28 -0.715160 6 C py + 22 0.641266 4 H s 8 -0.585545 1 C py + 33 -0.577172 6 C pz 52 0.525067 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078013D+00 + MO Center= -8.9D-01, 2.8D-01, -6.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.025460 3 H s 39 -1.028834 9 H s + 50 0.874757 11 H s 22 -0.855677 4 H s + 38 0.646882 9 H s 19 -0.625809 3 H s + 9 0.579943 1 C pz 48 -0.537361 10 C pz + 49 -0.511003 11 H s 21 0.501760 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088211D+00 + MO Center= -1.9D-01, -2.3D-01, 1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.831782 5 H s 51 -0.688713 12 H s + 24 -0.650549 5 H s 32 -0.616225 6 C py + 31 -0.489302 6 C px 52 0.477548 12 H s + 17 -0.472677 2 C py 46 0.457023 10 C px + 7 -0.418116 1 C px 16 -0.418623 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111357D+00 + MO Center= 4.1D-01, -8.3D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936656 12 H s 24 0.906793 5 H s + 51 -0.806364 12 H s 23 -0.687780 5 H s + 31 0.688716 6 C px 37 -0.672455 8 H s + 35 -0.609940 7 H s 27 -0.421144 6 C px + 30 0.390782 6 C s 6 -0.383841 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147642D+00 + MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.868251 12 H s 47 0.802944 10 C py + 8 0.793011 1 C py 24 0.739303 5 H s + 46 0.624328 10 C px 45 0.589141 10 C s + 6 -0.536827 1 C s 50 -0.531478 11 H s + 21 -0.506346 4 H s 49 0.504406 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167710D+00 + MO Center= 1.9D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.737270 2 C px 30 -1.660451 6 C s + 31 1.381589 6 C px 17 -1.362177 2 C py + 18 1.292734 2 C pz 15 0.715306 2 C s + 35 -0.706097 7 H s 37 -0.702655 8 H s + 6 0.692798 1 C s 45 0.692210 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424578D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296024 6 C s 26 -1.250551 6 C s + 11 -0.929813 2 C s 15 0.902404 2 C s + 16 -0.813322 2 C px 37 -0.618990 8 H s + 35 -0.592749 7 H s 41 -0.544112 10 C s + 2 -0.539011 1 C s 45 0.533521 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.508899D+00 + MO Center= 6.3D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079546 2 C py 32 -2.218288 6 C py + 16 2.196750 2 C px 45 -1.456631 10 C s + 31 -1.384580 6 C px 6 1.328526 1 C s + 18 -1.333953 2 C pz 33 0.989256 6 C pz + 7 0.849761 1 C px 35 -0.776600 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742858D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.711528 6 C s 6 -1.990416 1 C s + 45 -1.838063 10 C s 15 -1.778085 2 C s + 16 -1.765487 2 C px 26 -1.306313 6 C s + 41 0.968117 10 C s 2 0.925158 1 C s + 31 -0.883576 6 C px 11 0.713072 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910321D+00 + MO Center= 5.0D-02, -6.5D-02, 2.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938390 2 C s 45 -2.773829 10 C s + 6 -2.587763 1 C s 30 -2.181067 6 C s + 11 -1.626880 2 C s 41 0.982648 10 C s + 2 0.919075 1 C s 7 -0.595814 1 C px + 31 0.562736 6 C px 52 0.496133 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034158D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.119284 1 C s 45 -3.935488 10 C s + 17 2.166171 2 C py 16 1.607222 2 C px + 2 -1.523866 1 C s 41 1.462301 10 C s + 18 -0.939272 2 C pz 32 -0.859118 6 C py + 7 0.758480 1 C px 47 0.698394 10 C py center of mass -------------- - x = -0.00853772 y = 0.06499227 z = 0.09911383 + x = 0.16051952 y = -0.23389829 z = 0.09578749 moments of inertia (a.u.) ------------------ - 196.728111247814 -10.633374664869 7.111234953817 - -10.633374664869 212.644726856617 18.591232203680 - 7.111234953817 18.591232203680 382.356791921425 + 214.723130615254 -22.128881112651 -23.272234150462 + -22.128881112651 251.463367395580 78.536343704794 + -23.272234150462 78.536343704794 341.847245066096 Multipole analysis of the density --------------------------------- @@ -96500,19 +167896,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.255806 0.277905 0.277905 -0.811617 - 1 0 1 0 -0.230167 -0.776438 -0.776438 1.322709 - 1 0 0 1 -0.038989 -1.399902 -1.399902 2.760815 + 1 1 0 0 -0.156354 -2.079309 -2.079309 4.002264 + 1 0 1 0 0.055127 3.508603 3.508603 -6.962080 + 1 0 0 1 -0.122811 -1.198698 -1.198698 2.274586 - 2 2 0 0 -19.299359 -74.240567 -74.240567 129.181774 - 2 1 1 0 0.749002 -3.641067 -3.641067 8.031137 - 2 1 0 1 0.205385 2.319027 2.319027 -4.432669 - 2 0 2 0 -20.407735 -68.736283 -68.736283 117.064830 - 2 0 1 1 -0.686408 5.586382 5.586382 -11.859171 - 2 0 0 2 -21.110481 -16.897229 -16.897229 12.683978 + 2 2 0 0 -19.090433 -71.255015 -71.255015 123.419598 + 2 1 1 0 0.247408 -6.810708 -6.810708 13.868825 + 2 1 0 1 0.139600 -7.053343 -7.053343 14.246286 + 2 0 2 0 -19.361924 -60.829657 -60.829657 102.297390 + 2 0 1 1 -0.788630 24.642323 24.642323 -50.073275 + 2 0 0 2 -20.450716 -31.832493 -31.832493 43.214270 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -96533,28 +167990,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.437920 -1.304242 0.293280 0.001559 -0.003913 -0.003486 - 2 C 0.021840 0.215962 0.265368 0.012571 -0.020273 -0.008723 - 3 H -2.990321 -1.924926 -1.616501 -0.003506 -0.002394 -0.003079 - 4 H -3.935664 -0.100311 1.033496 0.004103 0.001109 -0.001376 - 5 H -2.260991 -3.006468 1.462080 -0.000283 -0.003067 -0.001246 - 6 C 2.372321 -1.281837 0.117294 0.004834 -0.005851 0.023735 - 7 H 2.389192 -3.128814 1.101466 0.003914 -0.005877 0.022617 - 8 H 4.117198 -0.205088 0.301944 0.002770 0.000419 -0.000853 - 9 H 1.121683 -0.179853 -2.037969 -0.043656 0.056801 -0.009832 - 10 C 0.100759 2.758250 -0.209936 0.006510 -0.006257 -0.026045 - 11 H -1.550412 3.898549 0.063452 0.006092 -0.006302 0.008525 - 12 H 1.955700 3.640821 -0.343193 0.005092 -0.004396 -0.000238 + 1 C -2.255992 -1.553126 0.368490 -0.000102 0.000452 0.000372 + 2 C 0.311947 -0.297856 0.233149 -0.000824 0.000121 0.001116 + 3 H -2.875393 -2.032373 -1.552380 0.001418 0.001050 0.000402 + 4 H -3.677269 -0.266016 1.160367 -0.000729 -0.000038 -0.000872 + 5 H -2.210268 -3.282249 1.497737 -0.000120 0.000249 -0.000387 + 6 C 2.413809 -1.315713 1.186504 -0.000758 0.000135 0.001002 + 7 H 2.441284 -3.124328 2.158941 0.001995 -0.001346 -0.000538 + 8 H 4.226308 -0.383601 0.947230 -0.000500 0.000106 -0.001357 + 9 H -0.079976 1.733978 -3.256430 0.000401 -0.000819 0.000876 + 10 C 0.364357 2.142617 -1.271146 -0.000315 -0.000344 0.000581 + 11 H -1.049444 3.497249 -0.591161 0.000534 0.000638 -0.001283 + 12 H 2.222299 3.039730 -1.191703 -0.000998 -0.000203 0.000088 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.23264485222927 + neb: final energy -156.37265320288583 neb: running bead 6 NWChem DFT Module @@ -96564,6 +168021,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -96580,9 +168047,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -96611,7 +168078,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -96623,314 +168090,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 688.5 - Time prior to 1st pass: 688.5 + Time after variat. SCF: 112.8 + Time prior to 1st pass: 112.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.820D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2302801664 -2.76D+02 9.14D-07 6.99D-10 689.1 - d= 0,ls=0.0,diis 2 -156.2302801663 8.01D-12 4.61D-07 7.69D-10 689.4 - d= 0,ls=0.0,diis 3 -156.2302801665 -1.06D-10 3.72D-08 2.71D-12 689.7 - d= 0,ls=0.0,diis 4 -156.2302801665 5.68D-14 1.07D-08 2.93D-13 690.0 - d= 0,ls=0.0,diis 5 -156.2302801665 -5.68D-14 5.11D-09 1.39D-14 690.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2302801665 -6.82D-13 1.44D-09 5.80D-15 690.6 - d= 0,ls=0.0,diis 7 -156.2302801665 2.84D-13 4.46D-10 1.10D-16 690.9 + d= 0,ls=0.0,diis 1 -156.3728457757 -2.76D+02 3.86D-06 9.22D-09 112.8 + d= 0,ls=0.0,diis 2 -156.3728457731 2.60D-09 2.40D-06 2.86D-08 112.9 - Total DFT energy = -156.230280166455 - One electron energy = -446.050595680645 - Coulomb energy = 194.175204008218 - Exchange-Corr. energy = -24.524324565586 - Nuclear repulsion energy = 120.169436071558 + Total DFT energy = -156.372845773122 + One electron energy = -444.631393089897 + Coulomb energy = 193.581519002801 + Exchange-Corr. energy = -24.590141509100 + Nuclear repulsion energy = 119.267169823075 - Numeric. integr. density = 31.999977628513 + Numeric. integr. density = 31.999993547044 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009166D+01 - MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013014D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985557 6 C s + 10 0.985532 2 C s 11 0.109955 2 C s + 15 -0.094808 2 C s 30 0.032903 6 C s - Vector 5 Occ=2.000000D+00 E=-8.429112D-01 - MO Center= 1.1D-01, 9.2D-02, -5.2D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011292D+01 + MO Center= -9.5D-01, -4.8D-01, 3.9D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.451895 2 C s 45 0.186464 10 C s - 10 -0.173622 2 C s 6 0.167554 1 C s - 11 0.163779 2 C s + 1 0.894893 1 C s 40 -0.415134 10 C s + 2 0.103109 1 C s 6 -0.089269 1 C s + 41 -0.049427 10 C s 45 0.046908 10 C s - Vector 6 Occ=2.000000D+00 E=-7.031493D-01 - MO Center= -8.4D-01, -4.1D-01, 9.9D-02, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011225D+01 + MO Center= -5.2D-02, 7.9D-01, -5.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574484 1 C s 45 -0.201168 10 C s - 1 -0.188798 1 C s 2 0.179044 1 C s + 40 0.894370 10 C s 1 0.414050 1 C s + 41 0.101064 10 C s 45 -0.081908 10 C s + 2 0.045203 1 C s 6 -0.032775 1 C s + 10 0.025673 2 C s - Vector 7 Occ=2.000000D+00 E=-6.661293D-01 - MO Center= 5.6D-01, 1.9D-01, 8.7D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010187D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413159 6 C s 45 -0.401686 10 C s - 13 -0.175320 2 C py 26 0.162468 6 C s - 25 -0.158407 6 C s + 25 0.985074 6 C s 26 0.106412 6 C s + 30 -0.080813 6 C s 15 0.025099 2 C s - Vector 8 Occ=2.000000D+00 E=-5.313699D-01 - MO Center= 3.2D-01, 4.0D-01, 3.7D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030085D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.457104 2 C s 45 -0.332363 10 C s - 30 -0.299748 6 C s 43 -0.183980 10 C py - 6 -0.162314 1 C s + 15 0.333232 2 C s 6 0.241078 1 C s + 45 0.238920 10 C s 30 0.197984 6 C s + 11 0.171575 2 C s 10 -0.161960 2 C s + 26 0.112978 6 C s 25 -0.102326 6 C s + 1 -0.099854 1 C s 40 -0.100090 10 C s - Vector 9 Occ=2.000000D+00 E=-4.760903D-01 - MO Center= -2.0D-01, -2.4D-02, -2.0D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.902207D-01 + MO Center= -5.0D-01, 4.0D-02, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.188134 1 C px 15 0.172285 2 C s + 6 0.483509 1 C s 45 -0.438105 10 C s + 1 -0.158491 1 C s 2 0.149901 1 C s + 40 0.143460 10 C s 41 -0.135337 10 C s + 13 -0.102923 2 C py 23 0.096352 5 H s + 12 -0.090369 2 C px 19 0.089796 3 H s - Vector 10 Occ=2.000000D+00 E=-4.489883D-01 - MO Center= 5.7D-02, -5.8D-02, 1.6D-01, r^2= 3.6D+00 + Vector 7 Occ=2.000000D+00 E=-6.787250D-01 + MO Center= 4.5D-01, -1.8D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221021 1 C py 27 0.199033 6 C px - 30 0.188404 6 C s 42 -0.167350 10 C px - 8 0.156507 1 C py 12 -0.151547 2 C px + 30 0.416146 6 C s 45 -0.327729 10 C s + 6 -0.252492 1 C s 26 0.172671 6 C s + 25 -0.163744 6 C s 12 0.156332 2 C px + 40 0.106969 10 C s 41 -0.102631 10 C s + 34 0.095204 7 H s 36 0.093939 8 H s - Vector 11 Occ=2.000000D+00 E=-4.313002D-01 - MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.208283D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.258065 1 C pz 9 0.204563 1 C pz - 28 0.180530 6 C py 19 -0.154896 3 H s + 15 0.463658 2 C s 30 -0.283022 6 C s + 6 -0.188636 1 C s 45 -0.183934 10 C s + 27 -0.178286 6 C px 3 0.140561 1 C px + 43 -0.139743 10 C py 11 0.138732 2 C s + 10 -0.134456 2 C s 34 -0.127995 7 H s - Vector 12 Occ=2.000000D+00 E=-3.844337D-01 - MO Center= -2.9D-01, -4.3D-01, 1.2D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513263D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.196262 1 C pz 23 0.174720 5 H s - 28 -0.174883 6 C py 27 0.172583 6 C px - 24 0.171120 5 H s 9 0.159566 1 C pz - 12 -0.159910 2 C px 43 -0.157500 10 C py + 28 0.220243 6 C py 3 -0.175259 1 C px + 13 0.156222 2 C py 34 -0.149417 7 H s + 32 0.142236 6 C py 36 0.136758 8 H s + 27 0.129874 6 C px 12 0.127319 2 C px + 42 0.127199 10 C px 35 -0.120273 7 H s - Vector 13 Occ=2.000000D+00 E=-3.760269D-01 - MO Center= 1.3D-01, 5.7D-02, 1.6D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.439691D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.225698 10 C px 28 -0.204381 6 C py - 4 0.193187 1 C py 46 0.168957 10 C px - 8 0.153423 1 C py 32 -0.152859 6 C py - 36 -0.152891 8 H s + 4 0.198154 1 C py 27 0.191967 6 C px + 12 -0.182614 2 C px 42 -0.180683 10 C px + 23 -0.155647 5 H s 51 -0.145171 12 H s + 8 0.142005 1 C py 46 -0.132841 10 C px + 30 0.124234 6 C s 43 -0.121859 10 C py - Vector 14 Occ=2.000000D+00 E=-3.596555D-01 - MO Center= -4.2D-02, 2.7D-01, 5.1D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.299674D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.229042 2 C px 3 0.222437 1 C px - 42 0.204490 10 C px 7 0.177260 1 C px - 27 0.174203 6 C px 52 0.165423 12 H s - 46 0.162032 10 C px 51 0.151293 12 H s + 5 0.210166 1 C pz 44 0.209120 10 C pz + 9 0.154312 1 C pz 48 0.154598 10 C pz + 38 -0.142097 9 H s 19 -0.140985 3 H s + 14 0.133860 2 C pz 21 0.133728 4 H s + 4 0.131317 1 C py 20 -0.130618 3 H s - Vector 15 Occ=2.000000D+00 E=-3.390031D-01 - MO Center= -8.1D-03, 1.4D-01, -7.0D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.840158D-01 + MO Center= -7.2D-01, 2.4D-01, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.256253 2 C py 43 -0.201355 10 C py - 17 0.192147 2 C py 39 -0.191922 9 H s - 44 0.172256 10 C pz 29 0.150312 6 C pz + 5 0.240966 1 C pz 44 -0.232850 10 C pz + 9 0.192763 1 C pz 48 -0.185590 10 C pz + 38 0.171785 9 H s 19 -0.166819 3 H s + 39 0.156490 9 H s 21 0.154907 4 H s + 20 -0.151284 3 H s 43 -0.151153 10 C py - Vector 16 Occ=2.000000D+00 E=-1.750262D-01 - MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.692856D-01 + MO Center= 6.5D-02, -5.1D-02, 4.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.418789 6 C pz 48 -0.398008 10 C pz - 29 0.326288 6 C pz 44 -0.309333 10 C pz - 18 0.212901 2 C pz 45 0.172744 10 C s - 39 0.170090 9 H s 14 0.154935 2 C pz + 42 0.249734 10 C px 46 0.196651 10 C px + 4 0.195639 1 C py 51 0.176228 12 H s + 23 -0.170234 5 H s 52 0.165973 12 H s + 24 -0.161070 5 H s 28 -0.155454 6 C py + 8 0.153885 1 C py 5 -0.124002 1 C pz - Vector 17 Occ=0.000000D+00 E= 1.779400D-02 - MO Center= 4.5D-01, 1.8D-01, -1.4D-01, r^2= 3.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.654045D-01 + MO Center= -9.7D-02, -3.4D-02, -1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.544130 10 C s 33 -0.519457 6 C pz - 18 0.478125 2 C pz 48 -0.436278 10 C pz - 30 0.315719 6 C s 39 -0.316675 9 H s - 29 -0.293555 6 C pz 14 0.277790 2 C pz - 44 -0.247955 10 C pz 50 -0.234266 11 H s + 12 0.229962 2 C px 27 -0.209498 6 C px + 3 -0.204294 1 C px 42 -0.176450 10 C px + 7 -0.157377 1 C px 46 -0.151327 10 C px + 16 0.144532 2 C px 50 0.119131 11 H s + 31 -0.115553 6 C px 22 0.114795 4 H s - Vector 18 Occ=0.000000D+00 E= 3.761346D-02 - MO Center= 8.8D-02, 1.7D-01, -7.2D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-3.340075D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.198339 9 H s 18 0.619864 2 C pz - 20 0.502131 3 H s 45 -0.425027 10 C s - 6 -0.337086 1 C s 15 -0.331038 2 C s - 14 0.285312 2 C pz 48 0.278019 10 C pz - 38 0.208936 9 H s 9 0.190636 1 C pz + 13 0.227291 2 C py 43 -0.215884 10 C py + 3 -0.202142 1 C px 47 -0.168576 10 C py + 12 0.156868 2 C px 17 0.156439 2 C py + 7 -0.155012 1 C px 4 -0.153707 1 C py + 37 -0.154370 8 H s 35 0.153451 7 H s - Vector 19 Occ=0.000000D+00 E= 1.280189D-01 - MO Center= -3.2D-01, -1.2D-01, 2.8D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.414817D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.361587 1 C s 22 -0.848713 4 H s - 24 -0.851244 5 H s 37 -0.658343 8 H s - 52 -0.647610 12 H s 30 0.603347 6 C s - 45 0.539634 10 C s 47 0.534819 10 C py - 35 -0.487273 7 H s 50 -0.483817 11 H s + 33 0.330197 6 C pz 29 0.304153 6 C pz + 18 0.269467 2 C pz 14 0.262644 2 C pz + 32 0.180022 6 C py 28 0.167214 6 C py + 13 0.156152 2 C py 17 0.153104 2 C py + 39 0.128469 9 H s 20 0.127803 3 H s - Vector 20 Occ=0.000000D+00 E= 1.602169D-01 - MO Center= -6.1D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.527879D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.075885 11 H s 46 0.852578 10 C px - 22 0.802182 4 H s 52 -0.786588 12 H s - 24 -0.735846 5 H s 7 0.694532 1 C px - 6 0.543887 1 C s 8 -0.470960 1 C py - 15 -0.393255 2 C s 37 -0.297939 8 H s + 33 -0.554445 6 C pz 18 0.520053 2 C pz + 14 0.319930 2 C pz 17 0.312685 2 C py + 32 -0.306043 6 C py 29 -0.295652 6 C pz + 39 0.291829 9 H s 20 0.286311 3 H s + 22 -0.237497 4 H s 50 -0.225416 11 H s - Vector 21 Occ=0.000000D+00 E= 1.640872D-01 - MO Center= -1.7D-01, -6.1D-01, 3.9D-01, r^2= 5.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.200341D-01 + MO Center= -2.0D-01, 4.4D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.920426 7 H s 8 0.900684 1 C py - 24 0.888043 5 H s 22 -0.834503 4 H s - 37 -0.758249 8 H s 32 0.681144 6 C py - 6 0.495793 1 C s 15 -0.355541 2 C s - 45 -0.356226 10 C s 50 0.330734 11 H s + 6 1.250244 1 C s 45 1.228392 10 C s + 52 -0.695010 12 H s 24 -0.672526 5 H s + 30 0.657227 6 C s 22 -0.646963 4 H s + 50 -0.634411 11 H s 20 -0.626975 3 H s + 39 -0.612265 9 H s 37 -0.545057 8 H s - Vector 22 Occ=0.000000D+00 E= 1.763447D-01 - MO Center= -3.3D-01, -1.4D-01, -1.6D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.583491D-01 + MO Center= -1.2D-01, 2.3D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.669180 1 C s 20 -1.142405 3 H s - 37 0.779976 8 H s 45 -0.763485 10 C s - 30 -0.721001 6 C s 52 0.716295 12 H s - 22 -0.670079 4 H s 24 -0.549057 5 H s - 31 -0.440644 6 C px 50 0.434721 11 H s + 52 -0.848748 12 H s 46 0.815420 10 C px + 24 -0.721553 5 H s 50 0.705834 11 H s + 22 0.657679 4 H s 39 0.656360 9 H s + 37 -0.584131 8 H s 20 0.566789 3 H s + 8 -0.487385 1 C py 31 0.450423 6 C px - Vector 23 Occ=0.000000D+00 E= 1.986415D-01 - MO Center= 3.6D-01, 7.4D-01, 4.9D-02, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.664160D-01 + MO Center= 4.7D-01, -5.8D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.725070 10 C s 30 -1.074063 6 C s - 52 -1.023917 12 H s 50 -0.955587 11 H s - 35 0.741090 7 H s 37 0.693898 8 H s - 15 -0.617887 2 C s 20 -0.532083 3 H s - 9 -0.486938 1 C pz 17 -0.414512 2 C py + 35 1.047270 7 H s 37 -0.853442 8 H s + 32 0.672991 6 C py 24 0.600576 5 H s + 6 0.563512 1 C s 45 -0.561772 10 C s + 8 0.542068 1 C py 22 -0.446993 4 H s + 20 -0.433634 3 H s 50 0.375897 11 H s - Vector 24 Occ=0.000000D+00 E= 2.055300D-01 - MO Center= -4.3D-01, -8.7D-01, -1.7D-02, r^2= 5.0D+00 + Vector 21 Occ=0.000000D+00 E= 1.836570D-01 + MO Center= -6.0D-01, 5.9D-02, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.318105 6 C s 20 -1.220822 3 H s - 9 -1.119328 1 C pz 35 -0.820063 7 H s - 24 0.803608 5 H s 22 0.641638 4 H s - 37 -0.605050 8 H s 15 -0.574665 2 C s - 39 0.431318 9 H s 18 0.418288 2 C pz + 6 1.686152 1 C s 45 -1.570089 10 C s + 24 -0.901709 5 H s 20 -0.790021 3 H s + 39 0.782016 9 H s 52 0.750801 12 H s + 50 0.709319 11 H s 22 -0.702763 4 H s + 37 0.299133 8 H s 7 -0.295225 1 C px - Vector 25 Occ=0.000000D+00 E= 2.391055D-01 - MO Center= -2.2D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 + Vector 22 Occ=0.000000D+00 E= 1.915859D-01 + MO Center= 6.3D-01, -3.7D-01, 9.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.501579 2 C s 6 -0.966930 1 C s - 35 0.865851 7 H s 47 0.851631 10 C py - 45 -0.802886 10 C s 8 -0.798761 1 C py - 30 -0.743014 6 C s 7 -0.648212 1 C px - 31 0.601879 6 C px 22 0.552925 4 H s + 30 1.513584 6 C s 35 -0.916398 7 H s + 37 -0.907566 8 H s 45 -0.829693 10 C s + 39 0.700900 9 H s 52 0.624114 12 H s + 24 0.577966 5 H s 6 -0.543275 1 C s + 20 0.492869 3 H s 22 -0.471088 4 H s - Vector 26 Occ=0.000000D+00 E= 2.437012D-01 - MO Center= 2.0D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 1.993835D-01 + MO Center= -4.4D-01, -1.3D-01, 3.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.171868 2 C s 46 1.024004 10 C px - 50 1.008110 11 H s 52 -1.006211 12 H s - 7 -0.851846 1 C px 24 0.781838 5 H s - 37 0.712771 8 H s 35 -0.700515 7 H s - 6 -0.663308 1 C s 32 -0.655876 6 C py + 30 1.021619 6 C s 20 -0.914126 3 H s + 22 0.887135 4 H s 9 -0.870750 1 C pz + 50 0.741198 11 H s 35 -0.648054 7 H s + 48 -0.607177 10 C pz 39 -0.580977 9 H s + 37 -0.512379 8 H s 45 -0.473350 10 C s - Vector 27 Occ=0.000000D+00 E= 3.435496D-01 - MO Center= 3.0D-01, 2.2D-01, 6.2D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.045176D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.722035 2 C py 16 1.514257 2 C px - 47 1.469099 10 C py 32 -1.424015 6 C py - 45 -1.335169 10 C s 7 1.133265 1 C px - 15 1.082768 2 C s 37 1.021366 8 H s - 35 -0.994071 7 H s 6 0.929625 1 C s + 50 -1.083375 11 H s 39 1.053423 9 H s + 20 -0.913236 3 H s 22 0.882846 4 H s + 48 0.831454 10 C pz 9 -0.717095 1 C pz + 47 0.569760 10 C py 8 -0.417904 1 C py + 44 0.213534 10 C pz 46 -0.201745 10 C px - Vector 28 Occ=0.000000D+00 E= 3.949951D-01 - MO Center= 8.5D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 2.351756D-01 + MO Center= 2.6D-01, -6.4D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.415028 6 C s 16 2.252188 2 C px - 31 2.190203 6 C px 17 -1.737671 2 C py - 15 1.544269 2 C s 32 -0.986078 6 C py - 47 -0.844286 10 C py 8 0.826304 1 C py - 46 -0.796511 10 C px 52 0.738589 12 H s + 52 -1.091172 12 H s 24 1.010748 5 H s + 46 0.878221 10 C px 37 0.770199 8 H s + 35 -0.693817 7 H s 8 0.625387 1 C py + 22 -0.580506 4 H s 50 0.524505 11 H s + 7 -0.485285 1 C px 32 -0.472782 6 C py - Vector 29 Occ=0.000000D+00 E= 6.452510D-01 - MO Center= -4.5D-01, 7.3D-02, -4.9D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.493860D-01 + MO Center= -2.5D-01, -4.9D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.622805 1 C py 46 -0.519150 10 C px - 4 -0.482531 1 C py 31 0.410032 6 C px - 42 0.399160 10 C px 27 -0.375576 6 C px - 23 0.370662 5 H s 9 -0.343290 1 C pz - 39 0.289806 9 H s 49 -0.267444 11 H s + 15 2.847107 2 C s 6 -1.146370 1 C s + 45 -1.037265 10 C s 7 -0.943915 1 C px + 47 0.913125 10 C py 30 -0.685933 6 C s + 16 -0.605837 2 C px 8 -0.572427 1 C py + 48 -0.511275 10 C pz 18 -0.330628 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449507D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.799349 2 C py 7 1.299947 1 C px + 16 1.265522 2 C px 32 -1.147491 6 C py + 6 1.120658 1 C s 37 1.119568 8 H s + 47 1.113276 10 C py 45 -1.106762 10 C s + 35 -1.082723 7 H s 18 -0.798946 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.352409D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862079 6 C s 16 -2.582084 2 C px + 31 -2.392978 6 C px 15 -2.322045 2 C s + 18 -1.208165 2 C pz 17 1.197359 2 C py + 32 1.179662 6 C py 33 -1.096302 6 C pz + 8 -0.853019 1 C py 46 0.812380 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490978D-01 + MO Center= -3.7D-01, 7.9D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.613008 10 C px 8 0.566353 1 C py + 42 0.465469 10 C px 4 -0.443142 1 C py + 9 -0.373645 1 C pz 23 0.369726 5 H s + 51 0.355590 12 H s 27 -0.310619 6 C px + 5 0.272175 1 C pz 47 -0.270775 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.913712D-01 + MO Center= -1.6D-01, -3.2D-01, 8.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.978980 1 C px 3 -0.632618 1 C px + 32 -0.610778 6 C py 47 0.524152 10 C py + 46 -0.438365 10 C px 16 0.432629 2 C px + 31 -0.407630 6 C px 48 -0.384790 10 C pz + 43 -0.347833 10 C py 34 -0.313218 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.009876D-01 + MO Center= 3.1D-01, -2.0D-01, 9.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.610591 10 C py 29 -0.577852 6 C pz + 9 0.553140 1 C pz 33 0.483743 6 C pz + 14 -0.424642 2 C pz 16 -0.354235 2 C px + 43 -0.347803 10 C py 7 -0.312354 1 C px + 48 0.295982 10 C pz 13 -0.283301 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110638D-01 + MO Center= 7.8D-02, 2.0D-01, -7.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.789184 10 C py 16 0.768288 2 C px + 15 -0.695736 2 C s 48 0.660917 10 C pz + 8 0.605819 1 C py 7 0.582024 1 C px + 43 0.523446 10 C py 18 0.463137 2 C pz + 30 -0.463421 6 C s 3 -0.445100 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.675107D-01 + MO Center= -3.8D-01, 8.9D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.877016 1 C pz 48 -0.877812 10 C pz + 8 0.547106 1 C py 44 0.525769 10 C pz + 5 -0.512136 1 C pz 47 -0.499134 10 C py + 19 0.337759 3 H s 38 -0.338238 9 H s + 4 -0.330459 1 C py 21 -0.309358 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119652D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.822586 6 C pz 29 -0.720466 6 C pz + 32 0.494191 6 C py 28 -0.436176 6 C py + 18 -0.389910 2 C pz 14 0.378052 2 C pz + 17 -0.352458 2 C py 16 0.270281 2 C px + 48 -0.259746 10 C pz 13 0.256807 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.407601D-01 + MO Center= 1.1D-01, -1.9D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036534 2 C py 47 0.792152 10 C py + 13 -0.644628 2 C py 7 0.636998 1 C px + 16 0.578251 2 C px 48 -0.489706 10 C pz + 8 0.466253 1 C py 18 -0.447273 2 C pz + 34 0.437407 7 H s 23 0.381558 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.502795D-01 + MO Center= 1.1D+00, -6.3D-01, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670545 8 H s 31 0.652327 6 C px + 7 0.563954 1 C px 34 -0.539273 7 H s + 12 -0.513628 2 C px 30 0.487861 6 C s + 27 -0.464498 6 C px 46 0.347251 10 C px + 16 0.328295 2 C px 33 0.300126 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.985123D-01 + MO Center= -8.0D-02, 9.2D-03, 1.6D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.576910 2 C px 18 1.331148 2 C pz + 30 -1.325812 6 C s 9 -0.972484 1 C pz + 46 -0.957743 10 C px 6 0.769149 1 C s + 45 0.739974 10 C s 48 -0.632887 10 C pz + 8 0.580491 1 C py 24 0.558629 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.326913D-01 + MO Center= -1.3D-01, -1.2D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.050624 10 C pz 8 1.039478 1 C py + 16 0.960693 2 C px 17 -0.954424 2 C py + 9 0.910518 1 C pz 18 -0.824829 2 C pz + 46 -0.750444 10 C px 47 0.727757 10 C py + 50 -0.674126 11 H s 22 -0.663418 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.731744D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957789 2 C px 30 -0.776604 6 C s + 18 0.538829 2 C pz 38 0.499483 9 H s + 19 0.493337 3 H s 21 0.484307 4 H s + 49 0.483680 11 H s 46 -0.480619 10 C px + 8 0.473163 1 C py 17 -0.471463 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.939689D-01 + MO Center= 1.3D-01, -1.2D-01, 2.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315507 10 C px 17 -1.048130 2 C py + 8 0.907714 1 C py 16 -0.781601 2 C px + 52 -0.780584 12 H s 24 0.768697 5 H s + 9 -0.740044 1 C pz 6 -0.716642 1 C s + 35 0.714155 7 H s 37 -0.706023 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042862D+00 + MO Center= -6.7D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.723128 3 H s 18 0.690430 2 C pz + 39 0.646035 9 H s 50 -0.628366 11 H s + 19 -0.585088 3 H s 38 -0.572644 9 H s + 22 -0.542624 4 H s 49 0.535910 11 H s + 21 0.527032 4 H s 14 -0.384247 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052762D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.445004 6 C py 35 1.297280 7 H s + 37 -1.251729 8 H s 31 0.888732 6 C px + 46 -0.774366 10 C px 28 -0.720923 6 C py + 22 0.595876 4 H s 33 -0.594433 6 C pz + 8 -0.582866 1 C py 24 -0.513778 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077920D+00 + MO Center= -9.2D-01, 3.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.016911 3 H s 39 -1.019977 9 H s + 50 0.894695 11 H s 22 -0.877326 4 H s + 38 0.637853 9 H s 19 -0.620125 3 H s + 9 0.584955 1 C pz 48 -0.550157 10 C pz + 49 -0.528343 11 H s 21 0.518141 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087664D+00 + MO Center= -1.6D-01, -1.9D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.820813 5 H s 51 -0.710822 12 H s + 24 -0.640981 5 H s 32 -0.601456 6 C py + 52 0.507758 12 H s 17 -0.482371 2 C py + 31 -0.468854 6 C px 46 0.448363 10 C px + 16 -0.417317 2 C px 7 -0.407861 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110927D+00 + MO Center= 3.9D-01, -1.2D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.940499 12 H s 24 0.918191 5 H s + 51 -0.797965 12 H s 23 -0.706550 5 H s + 31 0.688259 6 C px 37 -0.668840 8 H s + 35 -0.605108 7 H s 27 -0.420393 6 C px + 30 0.385614 6 C s 6 -0.369340 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147151D+00 + MO Center= -6.6D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.864557 12 H s 8 0.797534 1 C py + 47 0.786189 10 C py 24 0.748799 5 H s + 46 0.632671 10 C px 45 0.586942 10 C s + 6 -0.540289 1 C s 50 -0.516226 11 H s + 21 -0.503139 4 H s 49 0.499888 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167508D+00 + MO Center= 2.1D-01, -1.9D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738527 2 C px 30 -1.658628 6 C s + 31 1.385464 6 C px 17 -1.354762 2 C py + 18 1.307981 2 C pz 15 0.715259 2 C s + 35 -0.712013 7 H s 37 -0.710032 8 H s + 6 0.692226 1 C s 45 0.691425 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424146D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.294243 6 C s 26 -1.249466 6 C s + 11 -0.930542 2 C s 15 0.903434 2 C s + 16 -0.811169 2 C px 37 -0.616585 8 H s + 35 -0.593870 7 H s 41 -0.543905 10 C s + 2 -0.539476 1 C s 45 0.529287 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510219D+00 + MO Center= 6.3D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.083228 2 C py 32 -2.211111 6 C py + 16 2.193474 2 C px 45 -1.440064 10 C s + 31 -1.400358 6 C px 6 1.334096 1 C s + 18 -1.340266 2 C pz 33 0.986759 6 C pz + 7 0.856440 1 C px 35 -0.770582 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742296D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716894 6 C s 6 -1.974698 1 C s + 45 -1.848265 10 C s 15 -1.781402 2 C s + 16 -1.748147 2 C px 26 -1.308367 6 C s + 41 0.964863 10 C s 2 0.925656 1 C s + 31 -0.895180 6 C px 11 0.714463 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911040D+00 + MO Center= 4.7D-02, -7.3D-02, 2.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938903 2 C s 45 -2.757969 10 C s + 6 -2.607679 1 C s 30 -2.181668 6 C s + 11 -1.625443 2 C s 41 0.977628 10 C s + 2 0.928127 1 C s 7 -0.599093 1 C px + 31 0.566416 6 C px 52 0.499139 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034895D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.113041 1 C s 45 -3.959495 10 C s + 17 2.184719 2 C py 16 1.610088 2 C px + 2 -1.518218 1 C s 41 1.466918 10 C s + 18 -0.949995 2 C pz 32 -0.866507 6 C py + 7 0.760058 1 C px 47 0.703038 10 C py center of mass -------------- - x = 0.01973037 y = 0.01658748 z = 0.10658691 + x = 0.16145452 y = -0.23576688 z = 0.09144189 moments of inertia (a.u.) ------------------ - 196.867409781905 -11.812984930864 -1.658806548715 - -11.812984930864 217.334838579317 33.521215232030 - -1.658806548715 33.521215232030 378.115690198358 + 215.124905394371 -22.213808793040 -23.457830592650 + -22.213808793040 251.406698012822 78.703869263275 + -23.457830592650 78.703869263275 341.732098178677 Multipole analysis of the density --------------------------------- @@ -96939,19 +168663,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.328633 -0.049182 -0.049182 -0.230270 - 1 0 1 0 -0.116758 -0.226520 -0.226520 0.336282 - 1 0 0 1 -0.061183 -1.491101 -1.491101 2.921020 + 1 1 0 0 -0.157678 -2.090294 -2.090294 4.022909 + 1 0 1 0 0.059581 3.533816 3.533816 -7.008050 + 1 0 0 1 -0.114633 -1.143834 -1.143834 2.173035 - 2 2 0 0 -19.329948 -74.170229 -74.170229 129.010509 - 2 1 1 0 0.685996 -4.091870 -4.091870 8.869735 - 2 1 0 1 -0.406446 -0.441490 -0.441490 0.476535 - 2 0 2 0 -20.095323 -67.435458 -67.435458 114.775594 - 2 0 1 1 0.339635 10.314518 10.314518 -20.289401 - 2 0 0 2 -21.418331 -18.329359 -18.329359 15.240387 + 2 2 0 0 -19.096474 -71.166398 -71.166398 123.236322 + 2 1 1 0 0.255568 -6.833615 -6.833615 13.922798 + 2 1 0 1 0.155211 -7.107022 -7.107022 14.369254 + 2 0 2 0 -19.373206 -60.895248 -60.895248 102.417290 + 2 0 1 1 -0.794195 24.685312 24.685312 -50.164819 + 2 0 0 2 -20.433825 -31.901416 -31.901416 43.369008 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -96972,28 +168757,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.430761 -1.316410 0.295137 -0.002087 0.002286 -0.004184 - 2 C 0.140268 0.009575 0.289448 -0.010033 0.019072 -0.013398 - 3 H -3.004071 -1.899853 -1.619021 -0.003224 -0.002291 -0.002846 - 4 H -3.919030 -0.075177 1.027472 -0.002435 0.000761 -0.001907 - 5 H -2.292553 -3.006060 1.464712 0.002941 0.002372 -0.001566 - 6 C 2.386442 -1.283026 0.400555 0.001344 0.002708 -0.027084 - 7 H 2.449688 -3.167496 1.146260 -0.002760 0.009206 0.006450 - 8 H 4.117485 -0.180504 0.238490 -0.000986 0.006405 -0.001865 - 9 H 0.689893 0.580102 -2.148686 0.025551 -0.063496 0.008268 - 10 C 0.128845 2.689142 -0.475878 -0.005245 0.011752 0.020163 - 11 H -1.546448 3.819007 0.042403 -0.004627 0.009830 0.019183 - 12 H 1.926005 3.670578 -0.286182 0.001560 0.001395 -0.001213 + 1 C -2.252748 -1.557463 0.365119 -0.000101 0.000376 0.000318 + 2 C 0.315455 -0.303773 0.218013 -0.000879 0.000104 0.000874 + 3 H -2.897637 -2.019481 -1.551400 0.001256 0.000956 0.000414 + 4 H -3.659987 -0.273510 1.186758 -0.000532 0.000009 -0.000772 + 5 H -2.197008 -3.295512 1.480289 -0.000073 0.000241 -0.000360 + 6 C 2.413604 -1.315405 1.186664 -0.000672 0.000111 0.000933 + 7 H 2.431289 -3.117853 2.171353 0.001782 -0.001344 -0.000325 + 8 H 4.227939 -0.382646 0.961507 -0.000313 0.000172 -0.001128 + 9 H -0.129317 1.760159 -3.255865 0.000324 -0.000503 0.000608 + 10 C 0.363119 2.142748 -1.276531 -0.000325 -0.000282 0.000398 + 11 H -1.020922 3.505136 -0.551552 0.000514 0.000463 -0.001095 + 12 H 2.231970 3.019015 -1.227646 -0.000982 -0.000302 0.000135 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.23028016645549 + neb: final energy -156.37284577312175 neb: running bead 7 NWChem DFT Module @@ -97003,6 +168788,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -97019,9 +168814,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -97050,7 +168845,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -97062,313 +168857,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 691.6 - Time prior to 1st pass: 691.6 + Time after variat. SCF: 113.2 + Time prior to 1st pass: 113.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3293052392 -2.77D+02 6.35D-07 3.35D-10 692.4 - d= 0,ls=0.0,diis 2 -156.3293052392 4.95D-12 3.20D-07 3.74D-10 692.7 - d= 0,ls=0.0,diis 3 -156.3293052392 -4.97D-11 3.14D-08 4.60D-12 693.0 - d= 0,ls=0.0,diis 4 -156.3293052392 -1.99D-12 3.60D-09 3.28D-14 693.3 - d= 0,ls=0.0,diis 5 -156.3293052392 1.36D-12 1.16D-09 4.03D-15 693.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3293052392 0.00D+00 3.47D-10 2.46D-16 693.9 - d= 0,ls=0.0,diis 7 -156.3293052392 -1.02D-12 4.78D-11 1.92D-18 694.2 + d= 0,ls=0.0,diis 1 -156.3730077464 -2.76D+02 4.29D-06 1.11D-08 113.2 + d= 0,ls=0.0,diis 2 -156.3730077430 3.44D-09 2.66D-06 3.69D-08 113.2 - Total DFT energy = -156.329305239241 - One electron energy = -446.828893404082 - Coulomb energy = 194.670353484036 - Exchange-Corr. energy = -24.591888763200 - Nuclear repulsion energy = 120.421123444006 + Total DFT energy = -156.373007742991 + One electron energy = -444.629883658453 + Coulomb energy = 193.580772084171 + Exchange-Corr. energy = -24.590136303493 + Nuclear repulsion energy = 119.266240134785 - Numeric. integr. density = 32.000022378581 + Numeric. integr. density = 31.999994202864 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009509D+01 - MO Center= 1.3D+00, -6.6D-01, 3.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013008D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985375 6 C s + 10 0.985526 2 C s 11 0.109950 2 C s + 15 -0.094822 2 C s 30 0.032949 6 C s - Vector 5 Occ=2.000000D+00 E=-8.192557D-01 - MO Center= 8.5D-02, 9.5D-02, 1.3D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011291D+01 + MO Center= -8.8D-01, -3.9D-01, -2.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363055 2 C s 45 0.258828 10 C s - 6 0.196001 1 C s 30 0.164687 6 C s - 10 -0.162959 2 C s 11 0.163092 2 C s + 1 0.869396 1 C s 40 -0.466260 10 C s + 2 0.100308 1 C s 6 -0.087207 1 C s + 41 -0.055198 10 C s 45 0.051597 10 C s - Vector 6 Occ=2.000000D+00 E=-6.950543D-01 - MO Center= -7.9D-01, -2.4D-01, 5.3D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011229D+01 + MO Center= -1.1D-01, 7.0D-01, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.556631 1 C s 45 -0.309382 10 C s - 1 -0.182096 1 C s 2 0.172176 1 C s + 40 0.868813 10 C s 1 0.465204 1 C s + 41 0.098041 10 C s 45 -0.079151 10 C s + 2 0.051102 1 C s 6 -0.037830 1 C s + 10 0.026409 2 C s - Vector 7 Occ=2.000000D+00 E=-6.742571D-01 - MO Center= 5.7D-01, 9.9D-02, 6.9D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010186D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422706 6 C s 45 -0.399582 10 C s - 26 0.170823 6 C s 25 -0.164055 6 C s + 25 0.985074 6 C s 26 0.106414 6 C s + 30 -0.080840 6 C s 15 0.025111 2 C s - Vector 8 Occ=2.000000D+00 E=-5.167801D-01 - MO Center= 3.3D-01, 4.3D-02, 1.0D-01, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030021D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.479075 2 C s 30 -0.284177 6 C s - 45 -0.238602 10 C s 6 -0.183195 1 C s - 43 -0.175226 10 C py 27 -0.173609 6 C px + 15 0.333071 2 C s 6 0.240848 1 C s + 45 0.239060 10 C s 30 0.198171 6 C s + 11 0.171644 2 C s 10 -0.161986 2 C s + 26 0.113058 6 C s 25 -0.102407 6 C s + 1 -0.099846 1 C s 40 -0.100018 10 C s - Vector 9 Occ=2.000000D+00 E=-4.639454D-01 - MO Center= -4.2D-02, 3.3D-01, -7.5D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.902431D-01 + MO Center= -4.9D-01, 5.7D-02, -1.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.185200 10 C py 49 0.156438 11 H s + 6 0.479783 1 C s 45 -0.442775 10 C s + 1 -0.157248 1 C s 2 0.148703 1 C s + 40 0.145006 10 C s 41 -0.136843 10 C s + 13 -0.104407 2 C py 23 0.095826 5 H s + 51 -0.090709 12 H s 19 0.088866 3 H s - Vector 10 Occ=2.000000D+00 E=-4.451536D-01 - MO Center= 1.8D-01, -7.8D-02, 1.6D-01, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786890D-01 + MO Center= 4.4D-01, -1.9D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.200097 1 C py 12 -0.194172 2 C px - 42 -0.193576 10 C px 27 0.172648 6 C px - 30 0.157333 6 C s 28 -0.152839 6 C py + 30 0.416440 6 C s 45 -0.321211 10 C s + 6 -0.259878 1 C s 26 0.172828 6 C s + 25 -0.163887 6 C s 12 0.157404 2 C px + 40 0.104882 10 C s 41 -0.100684 10 C s + 34 0.095215 7 H s 36 0.094180 8 H s - Vector 11 Occ=2.000000D+00 E=-4.336131D-01 - MO Center= -9.9D-02, -1.4D-01, 3.9D-02, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-5.207924D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.203650 6 C py 44 0.182355 10 C pz - 4 0.154716 1 C py 21 0.152424 4 H s + 15 0.463683 2 C s 30 -0.282885 6 C s + 6 -0.188271 1 C s 45 -0.184403 10 C s + 27 -0.177833 6 C px 3 0.140402 1 C px + 43 -0.140010 10 C py 11 0.138774 2 C s + 10 -0.134474 2 C s 34 -0.127651 7 H s - Vector 12 Occ=2.000000D+00 E=-3.930405D-01 - MO Center= -8.7D-01, -3.4D-01, -1.4D-01, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-4.513939D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.321560 1 C pz 9 0.256062 1 C pz - 19 -0.214751 3 H s 20 -0.203081 3 H s + 28 0.218529 6 C py 3 -0.174978 1 C px + 13 0.157595 2 C py 34 -0.148203 7 H s + 32 0.141150 6 C py 36 0.138278 8 H s + 27 0.133738 6 C px 12 0.124341 2 C px + 42 0.124416 10 C px 35 -0.119450 7 H s - Vector 13 Occ=2.000000D+00 E=-3.736200D-01 - MO Center= -1.7D-01, -2.9D-01, 2.4D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.438977D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.202699 6 C px 4 -0.201468 1 C py - 3 0.196025 1 C px 21 -0.184946 4 H s - 22 -0.181218 4 H s 36 0.169030 8 H s - 37 0.164881 8 H s 8 -0.162083 1 C py - 7 0.152288 1 C px + 4 0.197859 1 C py 27 0.189531 6 C px + 12 -0.185228 2 C px 42 -0.183652 10 C px + 23 -0.154752 5 H s 51 -0.146306 12 H s + 8 0.141698 1 C py 46 -0.134994 10 C px + 30 0.124751 6 C s 16 -0.122293 2 C px - Vector 14 Occ=2.000000D+00 E=-3.562971D-01 - MO Center= -6.9D-02, 6.6D-01, -3.4D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.300026D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.263265 10 C px 12 0.239838 2 C px - 46 -0.213492 10 C px 52 -0.200959 12 H s - 3 -0.192592 1 C px 51 -0.190506 12 H s - 50 0.156559 11 H s 27 -0.155470 6 C px - 7 -0.151102 1 C px + 5 0.210810 1 C pz 44 0.210388 10 C pz + 9 0.154926 1 C pz 48 0.155448 10 C pz + 38 -0.140959 9 H s 19 -0.139830 3 H s + 14 0.134241 2 C pz 21 0.134584 4 H s + 49 0.132807 11 H s 4 0.130029 1 C py - Vector 15 Occ=2.000000D+00 E=-3.235059D-01 - MO Center= 1.4D-01, 1.4D-01, 2.3D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.841063D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.301015 2 C py 17 0.218934 2 C py - 43 -0.215558 10 C py 44 0.215269 10 C pz - 48 0.176872 10 C pz 47 -0.165026 10 C py - 4 -0.158829 1 C py 35 0.155219 7 H s + 5 0.240175 1 C pz 44 -0.233935 10 C pz + 9 0.192139 1 C pz 48 -0.186700 10 C pz + 38 0.169220 9 H s 19 -0.165509 3 H s + 21 0.156929 4 H s 39 0.154007 9 H s + 49 -0.153179 11 H s 20 -0.150154 3 H s - Vector 16 Occ=2.000000D+00 E=-2.270276D-01 - MO Center= 6.1D-01, -2.2D-01, 1.4D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692353D-01 + MO Center= 5.7D-02, -7.6D-02, 4.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.366835 6 C pz 29 0.334747 6 C pz - 18 0.331289 2 C pz 14 0.294440 2 C pz - 44 -0.167794 10 C pz 48 -0.164661 10 C pz + 42 0.247026 10 C px 4 0.195947 1 C py + 46 0.194413 10 C px 51 0.175260 12 H s + 23 -0.172095 5 H s 52 0.165189 12 H s + 24 -0.162795 5 H s 8 0.154385 1 C py + 28 -0.154357 6 C py 5 -0.127170 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.028898D-02 - MO Center= 4.1D-01, -3.1D-01, 1.6D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.652264D-01 + MO Center= -8.6D-02, -2.5D-02, -3.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.626108 2 C pz 33 -0.587318 6 C pz - 20 0.445125 3 H s 14 0.366318 2 C pz - 39 0.363881 9 H s 29 -0.298779 6 C pz - 6 -0.212409 1 C s 9 0.171844 1 C pz - 32 -0.165294 6 C py 52 -0.159708 12 H s + 12 0.229518 2 C px 27 -0.207421 6 C px + 3 -0.203761 1 C px 42 -0.179296 10 C px + 7 -0.157116 1 C px 46 -0.153613 10 C px + 16 0.144329 2 C px 50 0.117403 11 H s + 31 -0.114188 6 C px 22 0.112653 4 H s - Vector 18 Occ=0.000000D+00 E= 1.095303D-01 - MO Center= -3.6D-01, 4.9D-01, -2.4D-01, r^2= 5.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.341371D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.182405 10 C s 6 1.072557 1 C s - 39 -0.809360 9 H s 22 -0.720611 4 H s - 50 -0.710283 11 H s 20 -0.508894 3 H s - 30 0.492615 6 C s 37 -0.486851 8 H s - 52 -0.458137 12 H s 24 -0.451981 5 H s + 13 0.227369 2 C py 43 -0.217580 10 C py + 3 -0.202956 1 C px 47 -0.169944 10 C py + 12 0.157084 2 C px 17 0.156571 2 C py + 7 -0.155579 1 C px 35 0.153540 7 H s + 37 -0.154182 8 H s 4 -0.152406 1 C py - Vector 19 Occ=0.000000D+00 E= 1.517614D-01 - MO Center= 2.1D-01, 2.8D-01, 2.1D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.415492D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.930091 5 H s 52 0.901221 12 H s - 39 -0.695652 9 H s 46 -0.677311 10 C px - 37 0.666610 8 H s 6 -0.649127 1 C s - 30 -0.567580 6 C s 50 -0.551684 11 H s - 48 -0.462736 10 C pz 31 -0.444468 6 C px + 33 0.328094 6 C pz 29 0.302384 6 C pz + 18 0.268254 2 C pz 14 0.262715 2 C pz + 32 0.182543 6 C py 28 0.169258 6 C py + 13 0.155974 2 C py 17 0.153948 2 C py + 20 0.127196 3 H s 39 0.127712 9 H s - Vector 20 Occ=0.000000D+00 E= 1.668232D-01 - MO Center= 3.7D-01, -1.2D-01, 1.4D-01, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.542756D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.081137 7 H s 50 0.753886 11 H s - 32 0.684707 6 C py 46 0.607218 10 C px - 37 -0.592097 8 H s 39 -0.575915 9 H s - 52 -0.563735 12 H s 24 0.557637 5 H s - 48 -0.522418 10 C pz 7 0.390856 1 C px + 33 -0.552007 6 C pz 18 0.521351 2 C pz + 14 0.319622 2 C pz 17 0.312115 2 C py + 32 -0.310033 6 C py 29 -0.294876 6 C pz + 39 0.284073 9 H s 20 0.280005 3 H s + 22 -0.243833 4 H s 50 -0.234455 11 H s - Vector 21 Occ=0.000000D+00 E= 1.720954D-01 - MO Center= -2.6D-01, -9.3D-02, -8.7D-02, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.200088D-01 + MO Center= -1.9D-01, 3.6D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.912630 4 H s 37 0.884185 8 H s - 39 -0.827559 9 H s 8 -0.800648 1 C py - 24 -0.723127 5 H s 45 0.689812 10 C s - 30 -0.679053 6 C s 20 -0.578121 3 H s - 47 -0.521175 10 C py 50 0.419551 11 H s + 6 1.247268 1 C s 45 1.229873 10 C s + 52 -0.695161 12 H s 24 -0.676392 5 H s + 30 0.659542 6 C s 22 -0.641386 4 H s + 50 -0.630979 11 H s 20 -0.626752 3 H s + 39 -0.614842 9 H s 37 -0.541977 8 H s - Vector 22 Occ=0.000000D+00 E= 1.796263D-01 - MO Center= -9.0D-01, -1.1D-01, -1.3D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.581769D-01 + MO Center= -1.4D-01, 2.0D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.874272 1 C s 45 -1.052952 10 C s - 22 -1.044244 4 H s 20 -1.025063 3 H s - 30 -0.562541 6 C s 39 0.545313 9 H s - 52 0.518439 12 H s 50 0.499116 11 H s - 24 -0.464407 5 H s 35 0.433450 7 H s + 52 -0.837711 12 H s 46 0.812777 10 C px + 24 -0.731976 5 H s 50 0.696453 11 H s + 39 0.663396 9 H s 22 0.652757 4 H s + 20 0.586336 3 H s 37 -0.564142 8 H s + 8 -0.496011 1 C py 7 0.445892 1 C px - Vector 23 Occ=0.000000D+00 E= 2.011781D-01 - MO Center= 6.4D-01, 5.9D-01, 1.1D-01, r^2= 5.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.663316D-01 + MO Center= 5.0D-01, -5.5D-01, 3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.359317 10 C s 30 1.326750 6 C s - 52 1.049399 12 H s 35 -0.917269 7 H s - 50 0.854850 11 H s 37 -0.742877 8 H s - 48 -0.622596 10 C pz 17 0.470308 2 C py - 39 -0.386400 9 H s 15 0.364955 2 C s + 35 1.032220 7 H s 37 -0.874319 8 H s + 32 0.668598 6 C py 24 0.590239 5 H s + 6 0.557263 1 C s 45 -0.556530 10 C s + 8 0.537143 1 C py 22 -0.433481 4 H s + 20 -0.425424 3 H s 52 -0.398694 12 H s - Vector 24 Occ=0.000000D+00 E= 2.094858D-01 - MO Center= -9.5D-01, -4.9D-01, -2.1D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.835752D-01 + MO Center= -6.0D-01, 8.8D-02, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.283809 3 H s 9 1.175882 1 C pz - 24 -0.936041 5 H s 39 -0.659903 9 H s - 30 -0.598388 6 C s 22 -0.571691 4 H s - 15 0.544939 2 C s 50 0.533080 11 H s - 48 -0.474128 10 C pz 45 -0.427790 10 C s + 6 1.680279 1 C s 45 -1.584820 10 C s + 24 -0.883906 5 H s 20 -0.778309 3 H s + 39 0.778295 9 H s 52 0.763307 12 H s + 22 -0.722845 4 H s 50 0.718057 11 H s + 7 -0.301315 1 C px 47 -0.292848 10 C py - Vector 25 Occ=0.000000D+00 E= 2.341166D-01 - MO Center= -6.2D-02, -4.4D-04, 2.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.925694D-01 + MO Center= 7.2D-01, -4.3D-01, 1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.970508 7 H s 50 -0.921585 11 H s - 22 0.882658 4 H s 24 -0.825379 5 H s - 46 -0.819877 10 C px 8 -0.775448 1 C py - 52 0.710943 12 H s 32 0.590453 6 C py - 45 -0.591674 10 C s 37 -0.582540 8 H s + 30 1.584225 6 C s 35 -0.957681 7 H s + 37 -0.936682 8 H s 45 -0.823786 10 C s + 52 0.643164 12 H s 39 0.634277 9 H s + 24 0.608900 5 H s 6 -0.595776 1 C s + 20 0.462861 3 H s 22 -0.414602 4 H s - Vector 26 Occ=0.000000D+00 E= 2.568981D-01 - MO Center= -4.2D-01, 4.2D-02, 1.2D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.987396D-01 + MO Center= -4.9D-01, -1.1D-02, -3.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.747296 2 C s 6 -1.171477 1 C s - 7 -1.085062 1 C px 47 0.988067 10 C py - 45 -0.942526 10 C s 16 -0.678834 2 C px - 30 -0.664329 6 C s 52 -0.525590 12 H s - 46 0.490706 10 C px 8 -0.429924 1 C py + 30 -0.928483 6 C s 20 0.895736 3 H s + 22 -0.890081 4 H s 9 0.856311 1 C pz + 50 -0.803641 11 H s 48 0.668168 10 C pz + 39 0.663015 9 H s 35 0.584570 7 H s + 37 0.475679 8 H s 45 0.432635 10 C s - Vector 27 Occ=0.000000D+00 E= 3.371963D-01 - MO Center= 3.5D-01, 3.7D-02, 3.9D-02, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.043843D-01 + MO Center= -8.3D-01, 4.6D-01, -5.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.803907 2 C py 32 -1.294514 6 C py - 47 1.288934 10 C py 45 -1.220914 10 C s - 37 1.204347 8 H s 16 1.182002 2 C px - 7 1.168178 1 C px 35 -1.027280 7 H s - 6 0.990440 1 C s 31 -0.583764 6 C px + 50 1.056649 11 H s 39 -1.037081 9 H s + 20 0.943771 3 H s 22 -0.917899 4 H s + 48 -0.821323 10 C pz 9 0.746665 1 C pz + 47 -0.543682 10 C py 8 0.435575 1 C py + 44 -0.211265 10 C pz 5 0.195106 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.054302D-01 - MO Center= 9.9D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353023D-01 + MO Center= 2.6D-01, -9.2D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.937960 6 C s 16 2.706064 2 C px - 31 2.365682 6 C px 15 2.297468 2 C s - 17 -1.308352 2 C py 32 -1.311204 6 C py - 8 0.866783 1 C py 46 -0.732604 10 C px - 6 0.573683 1 C s 52 0.540154 12 H s + 52 -1.085692 12 H s 24 1.020190 5 H s + 46 0.880075 10 C px 37 0.767715 8 H s + 35 -0.703481 7 H s 8 0.614000 1 C py + 22 -0.557916 4 H s 50 0.516027 11 H s + 7 -0.499828 1 C px 32 -0.477123 6 C py - Vector 29 Occ=0.000000D+00 E= 6.503092D-01 - MO Center= -5.3D-01, 2.6D-01, -8.4D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.493230D-01 + MO Center= -2.5D-01, 5.9D-04, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.616539 1 C py 47 -0.566793 10 C py - 4 -0.490379 1 C py 46 -0.453251 10 C px - 42 0.393674 10 C px 23 0.351052 5 H s - 51 0.337812 12 H s 27 -0.335331 6 C px - 15 -0.322962 2 C s 9 -0.313125 1 C pz + 15 2.848083 2 C s 6 -1.137403 1 C s + 45 -1.047645 10 C s 7 -0.933663 1 C px + 47 0.920518 10 C py 30 -0.684898 6 C s + 16 -0.604864 2 C px 8 -0.582252 1 C py + 48 -0.512294 10 C pz 18 -0.320781 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449403D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.802854 2 C py 7 1.301838 1 C px + 16 1.267190 2 C px 32 -1.146759 6 C py + 6 1.123178 1 C s 37 1.116478 8 H s + 45 -1.111369 10 C s 47 1.113737 10 C py + 35 -1.086810 7 H s 18 -0.799263 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.357464D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.859669 6 C s 16 -2.572113 2 C px + 31 -2.390018 6 C px 15 -2.324319 2 C s + 18 -1.220096 2 C pz 17 1.199532 2 C py + 32 1.168161 6 C py 33 -1.117218 6 C pz + 8 -0.849828 1 C py 46 0.813210 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489692D-01 + MO Center= -3.7D-01, 8.3D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.618696 10 C px 8 0.571136 1 C py + 42 0.468157 10 C px 4 -0.446348 1 C py + 9 -0.369715 1 C pz 23 0.368135 5 H s + 51 0.357097 12 H s 27 -0.305150 6 C px + 5 0.271217 1 C pz 47 -0.267596 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.916814D-01 + MO Center= -1.3D-01, -2.8D-01, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.960170 1 C px 3 -0.618276 1 C px + 32 -0.608253 6 C py 47 0.553325 10 C py + 46 -0.427160 10 C px 31 -0.411583 6 C px + 16 0.402043 2 C px 48 -0.397498 10 C pz + 43 -0.366901 10 C py 17 0.315880 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014528D-01 + MO Center= 3.2D-01, -2.3D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.574893 6 C pz 9 0.545540 1 C pz + 47 0.537980 10 C py 33 0.485808 6 C pz + 14 -0.440750 2 C pz 48 0.349695 10 C pz + 43 -0.303441 10 C py 16 -0.289532 2 C px + 7 -0.286913 1 C px 13 -0.287604 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.106919D-01 + MO Center= 3.9D-02, 1.8D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.817827 10 C py 16 0.806239 2 C px + 15 -0.707573 2 C s 7 0.627784 1 C px + 48 0.629241 10 C pz 8 0.602906 1 C py + 43 0.538451 10 C py 30 -0.482709 6 C s + 3 -0.475557 1 C px 18 0.467334 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.676621D-01 + MO Center= -3.8D-01, 8.4D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.880803 1 C pz 48 -0.878942 10 C pz + 8 0.541620 1 C py 44 0.522942 10 C pz + 5 -0.513946 1 C pz 47 -0.505947 10 C py + 19 0.334197 3 H s 38 -0.333455 9 H s + 4 -0.324160 1 C py 21 -0.313447 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124565D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.827191 6 C pz 29 -0.721800 6 C pz + 32 0.495092 6 C py 28 -0.434728 6 C py + 18 -0.421606 2 C pz 14 0.391891 2 C pz + 17 -0.340796 2 C py 13 0.256095 2 C py + 38 -0.251572 9 H s 19 -0.244813 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.413612D-01 + MO Center= 8.0D-02, -1.7D-01, 8.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.035952 2 C py 47 0.798656 10 C py + 7 0.647934 1 C px 13 -0.642071 2 C py + 16 0.602590 2 C px 48 -0.483393 10 C pz + 8 0.477711 1 C py 18 -0.451545 2 C pz + 34 0.416221 7 H s 23 0.384717 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.498801D-01 + MO Center= 1.2D+00, -6.4D-01, 5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.673803 8 H s 31 0.656228 6 C px + 34 -0.553531 7 H s 7 0.545155 1 C px + 12 -0.502469 2 C px 30 0.495206 6 C s + 27 -0.467445 6 C px 46 0.343730 10 C px + 16 0.305404 2 C px 33 0.302944 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.994291D-01 + MO Center= -9.0D-02, 6.3D-03, -1.6D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.662401 2 C px 30 -1.388053 6 C s + 18 1.246288 2 C pz 46 -1.027417 10 C px + 9 -0.907888 1 C pz 6 0.790052 1 C s + 45 0.761262 10 C s 8 0.654039 1 C py + 24 0.577631 5 H s 52 0.567625 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.314313D-01 + MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.110546 10 C pz 9 0.998257 1 C pz + 8 0.977206 1 C py 18 -0.937948 2 C pz + 17 -0.919230 2 C py 16 0.811230 2 C px + 47 0.738281 10 C py 46 -0.647124 10 C px + 50 -0.648339 11 H s 22 -0.638617 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.729979D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957488 2 C px 30 -0.773597 6 C s + 18 0.524456 2 C pz 38 0.498613 9 H s + 19 0.492703 3 H s 21 0.485765 4 H s + 46 -0.485972 10 C px 49 0.485989 11 H s + 8 0.469351 1 C py 17 -0.471631 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.938291D-01 + MO Center= 1.3D-01, -1.3D-01, 2.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319116 10 C px 17 -1.049575 2 C py + 8 0.917053 1 C py 52 -0.777384 12 H s + 16 -0.772878 2 C px 24 0.768924 5 H s + 9 -0.729218 1 C pz 6 -0.714577 1 C s + 35 0.710797 7 H s 37 -0.704945 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043279D+00 + MO Center= -7.0D-01, 2.2D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.713103 3 H s 18 0.687431 2 C pz + 39 0.642424 9 H s 50 -0.631491 11 H s + 19 -0.585206 3 H s 22 -0.576284 4 H s + 38 -0.569760 9 H s 21 0.540933 4 H s + 49 0.543004 11 H s 14 -0.384583 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052786D+00 + MO Center= 8.8D-01, -5.3D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.452535 6 C py 35 1.305723 7 H s + 37 -1.271563 8 H s 31 0.919206 6 C px + 46 -0.772236 10 C px 28 -0.723962 6 C py + 33 -0.608710 6 C pz 8 -0.576472 1 C py + 22 0.548971 4 H s 24 -0.514162 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077816D+00 + MO Center= -9.5D-01, 3.4D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.010209 9 H s 20 1.004965 3 H s + 50 0.913710 11 H s 22 -0.897705 4 H s + 38 0.628657 9 H s 19 -0.611856 3 H s + 9 0.588376 1 C pz 48 -0.561569 10 C pz + 49 -0.545159 11 H s 21 0.533995 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087108D+00 + MO Center= -1.4D-01, -1.5D-01, 8.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.807948 5 H s 51 -0.729365 12 H s + 24 -0.627042 5 H s 32 -0.588867 6 C py + 52 0.531063 12 H s 17 -0.491609 2 C py + 31 -0.449679 6 C px 46 0.443835 10 C px + 16 -0.412508 2 C px 7 -0.396533 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110644D+00 + MO Center= 3.6D-01, -1.6D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.940278 12 H s 24 0.930077 5 H s + 51 -0.788485 12 H s 23 -0.725101 5 H s + 31 0.681476 6 C px 37 -0.660422 8 H s + 35 -0.603727 7 H s 27 -0.417822 6 C px + 30 0.386712 6 C s 6 -0.356421 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146446D+00 + MO Center= -6.6D-01, 3.3D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.860611 12 H s 8 0.798223 1 C py + 47 0.772837 10 C py 24 0.760563 5 H s + 46 0.636398 10 C px 45 0.578997 10 C s + 6 -0.543744 1 C s 50 -0.502196 11 H s + 21 -0.497210 4 H s 49 0.495419 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167315D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738567 2 C px 30 -1.656725 6 C s + 31 1.389736 6 C px 17 -1.346703 2 C py + 18 1.322590 2 C pz 35 -0.719107 7 H s + 15 0.714457 2 C s 37 -0.716750 8 H s + 45 0.691277 10 C s 6 0.686815 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423816D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.292086 6 C s 26 -1.248864 6 C s + 11 -0.930873 2 C s 15 0.904275 2 C s + 16 -0.806376 2 C px 37 -0.614597 8 H s + 35 -0.596173 7 H s 41 -0.543469 10 C s + 2 -0.540182 1 C s 45 0.525533 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511783D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088761 2 C py 32 -2.202876 6 C py + 16 2.190640 2 C px 31 -1.422023 6 C px + 45 -1.426109 10 C s 6 1.342173 1 C s + 18 -1.347813 2 C pz 33 0.983266 6 C pz + 7 0.861838 1 C px 35 -0.763922 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742186D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.723051 6 C s 6 -1.958427 1 C s + 45 -1.857408 10 C s 15 -1.787041 2 C s + 16 -1.727756 2 C px 26 -1.310328 6 C s + 41 0.960235 10 C s 2 0.927548 1 C s + 31 -0.909667 6 C px 18 -0.726576 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911614D+00 + MO Center= 4.5D-02, -8.0D-02, 2.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940080 2 C s 45 -2.743771 10 C s + 6 -2.626232 1 C s 30 -2.181646 6 C s + 11 -1.624176 2 C s 41 0.973533 10 C s + 2 0.936057 1 C s 7 -0.602099 1 C px + 31 0.569951 6 C px 52 0.500929 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035225D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.106128 1 C s 45 -3.984274 10 C s + 17 2.204281 2 C py 16 1.610885 2 C px + 2 -1.512221 1 C s 41 1.471894 10 C s + 18 -0.960833 2 C pz 32 -0.870270 6 C py + 7 0.761083 1 C px 47 0.709680 10 C py center of mass -------------- - x = 0.02881218 y = -0.00543108 z = 0.13428024 + x = 0.16301737 y = -0.23733184 z = 0.08762310 moments of inertia (a.u.) ------------------ - 195.349955014111 -13.954559781737 -7.188075035894 - -13.954559781737 222.918266112251 43.390478179868 - -7.188075035894 43.390478179868 369.215939365186 + 215.519144719287 -22.386841746646 -23.615990843669 + -22.386841746646 251.239077520887 78.829003873128 + -23.615990843669 78.829003873128 341.555526875742 Multipole analysis of the density --------------------------------- @@ -97377,19 +169430,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.199756 -0.045245 -0.045245 -0.109266 - 1 0 1 0 0.012652 -0.045882 -0.045882 0.104415 - 1 0 0 1 -0.135705 -1.794496 -1.794496 3.453286 + 1 1 0 0 -0.158936 -2.111227 -2.111227 4.063518 + 1 0 1 0 0.064165 3.555602 3.555602 -7.047039 + 1 0 0 1 -0.105935 -1.098427 -1.098427 2.090918 - 2 2 0 0 -19.099689 -73.735228 -73.735228 128.370768 - 2 1 1 0 0.329931 -4.829455 -4.829455 9.988842 - 2 1 0 1 -0.301268 -2.038221 -2.038221 3.775174 - 2 0 2 0 -19.326461 -65.257768 -65.257768 111.189075 - 2 0 1 1 0.116255 13.343477 13.343477 -26.570698 - 2 0 0 2 -21.168580 -20.198818 -20.198818 19.229057 + 2 2 0 0 -19.103003 -71.054829 -71.054829 123.006654 + 2 1 1 0 0.268612 -6.883342 -6.883342 14.035296 + 2 1 0 1 0.169653 -7.154347 -7.154347 14.478348 + 2 0 2 0 -19.386422 -60.963954 -60.963954 102.541487 + 2 0 1 1 -0.796757 24.717509 24.717509 -50.231776 + 2 0 0 2 -20.415409 -31.964413 -31.964413 43.513416 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -97410,28 +169524,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.424647 -1.317093 0.302145 -0.002219 0.002866 -0.006292 - 2 C 0.160517 -0.064528 0.441560 -0.002171 0.006329 -0.013784 - 3 H -2.972842 -1.790408 -1.663376 -0.006371 -0.002650 -0.004395 - 4 H -3.920310 -0.072836 1.029262 -0.002974 0.002373 -0.003086 - 5 H -2.351017 -3.060254 1.387227 0.005932 0.005280 -0.001978 - 6 C 2.380455 -1.250303 0.578879 0.002295 0.002030 -0.015893 - 7 H 2.510436 -3.200124 1.149789 -0.004309 0.006332 0.003363 - 8 H 4.098033 -0.158493 0.221474 0.000449 0.007341 -0.005659 - 9 H 0.359552 1.449029 -2.412887 0.016664 -0.052587 0.028382 - 10 C 0.173511 2.563100 -0.642631 -0.003711 0.009238 -0.000699 - 11 H -1.476009 3.714772 -0.063558 -0.003686 0.009071 0.019416 - 12 H 1.903876 3.635672 -0.274360 0.000100 0.004377 0.000623 + 1 C -2.248756 -1.561746 0.361589 -0.000012 0.000332 0.000216 + 2 C 0.319404 -0.308799 0.203168 -0.000889 0.000111 0.000575 + 3 H -2.920517 -2.007945 -1.549488 0.000997 0.000783 0.000389 + 4 H -3.642043 -0.282438 1.213824 -0.000334 0.000018 -0.000644 + 5 H -2.182109 -3.308424 1.462848 -0.000038 0.000239 -0.000327 + 6 C 2.412914 -1.314949 1.187145 -0.000578 0.000085 0.000685 + 7 H 2.417256 -3.109559 2.185655 0.001458 -0.001111 -0.000151 + 8 H 4.229502 -0.382744 0.978331 -0.000197 0.000181 -0.000863 + 9 H -0.173311 1.783180 -3.252725 0.000324 -0.000425 0.000416 + 10 C 0.363712 2.143464 -1.280697 -0.000291 -0.000244 0.000345 + 11 H -0.991009 3.512425 -0.512693 0.000482 0.000337 -0.000771 + 12 H 2.242107 3.000648 -1.262056 -0.000921 -0.000306 0.000130 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.32930523924057 + neb: final energy -156.37300774299064 neb: running bead 8 NWChem DFT Module @@ -97441,6 +169555,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -97457,9 +169581,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -97488,7 +169612,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -97500,319 +169624,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 694.9 - Time prior to 1st pass: 694.9 + Time after variat. SCF: 113.5 + Time prior to 1st pass: 113.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.924D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3641950855 -2.76D+02 9.83D-07 6.88D-10 695.5 - d= 0,ls=0.0,diis 2 -156.3641950853 2.28D-10 6.45D-07 2.40D-09 695.8 - d= 0,ls=0.0,diis 3 -156.3641950856 -3.20D-10 3.28D-08 4.45D-12 696.1 - d= 0,ls=0.0,diis 4 -156.3641950856 1.14D-13 2.42D-09 8.40D-15 696.4 - d= 0,ls=0.0,diis 5 -156.3641950856 2.27D-13 5.35D-10 7.48D-16 696.7 - Singularity in Pulay matrix. Error and Fock matrices removed. - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3641950856 -7.39D-13 1.65D-10 5.20D-17 697.0 - d= 0,ls=0.0,diis 7 -156.3641950856 2.27D-13 2.52D-11 4.87D-19 697.3 + d= 0,ls=0.0,diis 1 -156.3731320984 -2.76D+02 4.68D-06 1.32D-08 113.6 + d= 0,ls=0.0,diis 2 -156.3731320941 4.30D-09 2.87D-06 4.58D-08 113.6 - Total DFT energy = -156.364195085594 - One electron energy = -445.685857486155 - Coulomb energy = 194.114396295454 - Exchange-Corr. energy = -24.594022269400 - Nuclear repulsion energy = 119.801288374508 + Total DFT energy = -156.373132094099 + One electron energy = -444.620971790349 + Coulomb energy = 193.576286113921 + Exchange-Corr. energy = -24.590021411663 + Nuclear repulsion energy = 119.261574993992 - Numeric. integr. density = 31.999984657754 + Numeric. integr. density = 31.999994709180 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009993D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.013004D+01 + MO Center= 1.7D-01, -1.7D-01, 9.9D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985131 6 C s + 10 0.985521 2 C s 11 0.109948 2 C s + 15 -0.094838 2 C s 30 0.033002 6 C s - Vector 5 Occ=2.000000D+00 E=-8.074756D-01 - MO Center= 6.0D-02, 4.9D-02, 3.6D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011292D+01 + MO Center= -7.9D-01, -2.7D-01, -6.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.338415 2 C s 45 0.250860 10 C s - 6 0.223775 1 C s 30 0.189009 6 C s - 11 0.169116 2 C s 10 -0.162037 2 C s + 1 0.833058 1 C s 40 -0.528527 10 C s + 2 0.096287 1 C s 6 -0.084149 1 C s + 41 -0.062208 10 C s 45 0.057242 10 C s - Vector 6 Occ=2.000000D+00 E=-6.908539D-01 - MO Center= -7.4D-01, -1.1D-01, 1.9D-03, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011236D+01 + MO Center= -2.0D-01, 5.7D-01, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.535046 1 C s 45 -0.355168 10 C s - 1 -0.175552 1 C s 2 0.166298 1 C s + 40 0.832405 10 C s 1 0.527515 1 C s + 41 0.093755 10 C s 45 -0.075269 10 C s + 2 0.058300 1 C s 6 -0.044045 1 C s + 10 0.027164 2 C s - Vector 7 Occ=2.000000D+00 E=-6.770868D-01 - MO Center= 4.9D-01, 1.5D-01, 2.4D-02, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.010181D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.411119 6 C s 45 -0.403277 10 C s - 26 0.168415 6 C s 25 -0.160722 6 C s + 25 0.985078 6 C s 26 0.106418 6 C s + 30 -0.080869 6 C s 15 0.025123 2 C s - Vector 8 Occ=2.000000D+00 E=-5.171417D-01 - MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.029792D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476112 2 C s 30 -0.286180 6 C s - 45 -0.198999 10 C s 6 -0.185693 1 C s - 27 -0.183547 6 C px 43 -0.155989 10 C py + 15 0.333042 2 C s 6 0.240481 1 C s + 45 0.239181 10 C s 30 0.198385 6 C s + 11 0.171713 2 C s 10 -0.162020 2 C s + 26 0.113229 6 C s 25 -0.102564 6 C s + 1 -0.099790 1 C s 40 -0.099910 10 C s - Vector 9 Occ=2.000000D+00 E=-4.524472D-01 - MO Center= 3.6D-01, -1.6D-01, 1.5D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.902651D-01 + MO Center= -4.8D-01, 7.5D-02, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.252686 6 C py 34 -0.165392 7 H s - 3 -0.163448 1 C px 32 0.159524 6 C py - 42 0.150275 10 C px + 6 0.475099 1 C s 45 -0.448170 10 C s + 1 -0.155712 1 C s 2 0.147235 1 C s + 40 0.146808 10 C s 41 -0.138609 10 C s + 13 -0.106121 2 C py 23 0.095171 5 H s + 51 -0.091476 12 H s 19 0.087737 3 H s - Vector 10 Occ=2.000000D+00 E=-4.435397D-01 - MO Center= 6.4D-02, -2.9D-02, 1.0D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786300D-01 + MO Center= 4.3D-01, -2.2D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.209078 1 C py 27 0.201070 6 C px - 42 -0.161592 10 C px 12 -0.160169 2 C px - 23 -0.154637 5 H s 43 -0.152182 10 C py - 8 0.151256 1 C py + 30 0.416703 6 C s 45 -0.313418 10 C s + 6 -0.268847 1 C s 26 0.172913 6 C s + 25 -0.163974 6 C s 12 0.158612 2 C px + 40 0.102385 10 C s 41 -0.098351 10 C s + 34 0.095202 7 H s 36 0.094438 8 H s - Vector 11 Occ=2.000000D+00 E=-4.344193D-01 - MO Center= -4.8D-01, 4.1D-01, -2.4D-01, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.207804D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.249814 10 C pz 5 0.180376 1 C pz - 48 0.179321 10 C pz 38 -0.177418 9 H s - 39 -0.159412 9 H s + 15 0.463727 2 C s 30 -0.282873 6 C s + 6 -0.187715 1 C s 45 -0.184914 10 C s + 27 -0.177339 6 C px 3 0.140140 1 C px + 43 -0.140266 10 C py 11 0.138812 2 C s + 10 -0.134493 2 C s 34 -0.127281 7 H s - Vector 12 Occ=2.000000D+00 E=-3.858869D-01 - MO Center= -9.2D-01, 6.4D-02, -2.7D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.515052D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.306624 1 C pz 9 0.245181 1 C pz - 19 -0.205970 3 H s 44 -0.200859 10 C pz - 20 -0.193909 3 H s 48 -0.160020 10 C pz - 38 0.152746 9 H s + 28 0.216628 6 C py 3 -0.174629 1 C px + 13 0.159072 2 C py 34 -0.146868 7 H s + 32 0.139933 6 C py 36 0.139897 8 H s + 27 0.137969 6 C px 12 0.121093 2 C px + 42 0.121350 10 C px 35 -0.118512 7 H s - Vector 13 Occ=2.000000D+00 E=-3.719116D-01 - MO Center= -3.3D-01, -3.9D-01, 2.4D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.437821D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221492 1 C py 27 -0.203347 6 C px - 3 -0.189092 1 C px 8 0.178931 1 C py - 23 -0.176029 5 H s 21 0.166166 4 H s - 22 0.163223 4 H s 24 -0.162937 5 H s - 36 -0.153595 8 H s 37 -0.152039 8 H s + 4 0.197325 1 C py 12 -0.188014 2 C px + 27 0.186882 6 C px 42 -0.186910 10 C px + 23 -0.153604 5 H s 51 -0.147558 12 H s + 8 0.141250 1 C py 46 -0.137365 10 C px + 30 0.124984 6 C s 16 -0.124277 2 C px - Vector 14 Occ=2.000000D+00 E=-3.617471D-01 - MO Center= 9.6D-02, 7.3D-01, -9.4D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.299570D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.278101 10 C px 12 -0.236060 2 C px - 46 0.229607 10 C px 51 0.184477 12 H s - 52 0.183480 12 H s 3 0.171051 1 C px - 27 0.161734 6 C px 50 -0.160093 11 H s - 49 -0.151979 11 H s + 5 0.211609 1 C pz 44 0.211471 10 C pz + 9 0.155679 1 C pz 48 0.156184 10 C pz + 38 -0.139757 9 H s 19 -0.138754 3 H s + 21 0.135491 4 H s 14 0.134668 2 C pz + 49 0.134319 11 H s 4 0.128734 1 C py - Vector 15 Occ=2.000000D+00 E=-3.310915D-01 - MO Center= 1.9D-01, -5.8D-02, 8.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.841676D-01 + MO Center= -7.3D-01, 2.6D-01, -3.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.276367 2 C py 43 -0.238159 10 C py - 17 0.189490 2 C py 47 -0.183849 10 C py - 4 -0.172114 1 C py 28 -0.167862 6 C py - 35 0.163541 7 H s 3 -0.159838 1 C px + 5 0.239257 1 C pz 44 -0.235073 10 C pz + 9 0.191440 1 C pz 48 -0.187826 10 C pz + 38 0.166729 9 H s 19 -0.164068 3 H s + 21 0.158803 4 H s 49 -0.156122 11 H s + 39 0.151661 9 H s 20 -0.148919 3 H s - Vector 16 Occ=2.000000D+00 E=-2.385335D-01 - MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691856D-01 + MO Center= 5.3D-02, -9.4D-02, 3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.366391 6 C pz 29 0.338800 6 C pz - 18 0.314225 2 C pz 14 0.298051 2 C pz + 42 0.245290 10 C px 4 0.195995 1 C py + 46 0.193020 10 C px 51 0.174652 12 H s + 23 -0.173347 5 H s 24 -0.163967 5 H s + 52 0.164775 12 H s 8 0.154576 1 C py + 28 -0.153917 6 C py 5 -0.129612 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.258833D-02 - MO Center= 4.5D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.650441D-01 + MO Center= -8.0D-02, -2.4D-02, -3.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606796 6 C pz 18 0.579566 2 C pz - 20 0.392948 3 H s 14 0.357560 2 C pz - 39 0.346065 9 H s 29 -0.318276 6 C pz - 17 0.181152 2 C py 32 -0.169134 6 C py - 6 -0.154958 1 C s + 12 0.228869 2 C px 27 -0.205851 6 C px + 3 -0.203649 1 C px 42 -0.180453 10 C px + 7 -0.157227 1 C px 46 -0.154542 10 C px + 16 0.143967 2 C px 50 0.115199 11 H s + 31 -0.113230 6 C px 22 0.110979 4 H s - Vector 18 Occ=0.000000D+00 E= 1.172077D-01 - MO Center= -3.3D-01, 2.5D-01, -9.0D-02, r^2= 6.1D+00 + Vector 15 Occ=2.000000D+00 E=-3.342920D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.251686 1 C s 45 1.168665 10 C s - 22 -0.718728 4 H s 50 -0.650489 11 H s - 52 -0.635671 12 H s 24 -0.626544 5 H s - 30 0.613485 6 C s 39 -0.609762 9 H s - 20 -0.582092 3 H s 37 -0.570766 8 H s + 13 0.227387 2 C py 43 -0.219158 10 C py + 3 -0.203748 1 C px 47 -0.171209 10 C py + 12 0.157355 2 C px 7 -0.156106 1 C px + 17 0.156680 2 C py 35 0.153621 7 H s + 37 -0.153977 8 H s 4 -0.151139 1 C py - Vector 19 Occ=0.000000D+00 E= 1.584503D-01 - MO Center= 1.9D-03, 5.0D-01, -3.8D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.416055D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.915219 12 H s 46 -0.811372 10 C px - 37 0.704959 8 H s 50 -0.699275 11 H s - 22 -0.678933 4 H s 24 0.660931 5 H s - 39 -0.591641 9 H s 30 -0.513469 6 C s - 7 -0.501448 1 C px 8 0.465382 1 C py + 33 0.325858 6 C pz 29 0.300505 6 C pz + 18 0.266994 2 C pz 14 0.262746 2 C pz + 32 0.185103 6 C py 28 0.171371 6 C py + 13 0.155803 2 C py 17 0.154836 2 C py + 20 0.126539 3 H s 39 0.126974 9 H s - Vector 20 Occ=0.000000D+00 E= 1.687261D-01 - MO Center= 3.4D-01, -6.5D-01, 3.1D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.554331D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.144605 7 H s 32 0.774861 6 C py - 24 0.740887 5 H s 37 -0.738777 8 H s - 8 0.665729 1 C py 50 0.438485 11 H s - 22 -0.421588 4 H s 6 0.385358 1 C s - 52 -0.350464 12 H s 17 0.321074 2 C py + 33 -0.549369 6 C pz 18 0.522501 2 C pz + 14 0.319227 2 C pz 32 -0.314032 6 C py + 17 0.311503 2 C py 29 -0.293956 6 C pz + 39 0.276286 9 H s 20 0.273362 3 H s + 22 -0.249990 4 H s 50 -0.243215 11 H s - Vector 21 Occ=0.000000D+00 E= 1.804352D-01 - MO Center= 2.1D-03, -1.9D-01, -1.7D-01, r^2= 5.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.200038D-01 + MO Center= -1.9D-01, 2.7D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.087255 6 C s 37 -0.847652 8 H s - 20 0.807211 3 H s 6 -0.737089 1 C s - 24 0.711111 5 H s 39 0.672414 9 H s - 50 -0.641085 11 H s 35 -0.577415 7 H s - 8 0.553991 1 C py 22 -0.479973 4 H s + 6 1.244255 1 C s 45 1.231867 10 C s + 52 -0.695384 12 H s 24 -0.681559 5 H s + 30 0.660979 6 C s 22 -0.635213 4 H s + 20 -0.625986 3 H s 50 -0.627802 11 H s + 39 -0.617206 9 H s 37 -0.537795 8 H s - Vector 22 Occ=0.000000D+00 E= 1.834328D-01 - MO Center= -7.2D-01, 3.8D-01, -3.8D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.580833D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.675421 1 C s 45 -1.633320 10 C s - 39 1.076366 9 H s 22 -0.854128 4 H s - 20 -0.731554 3 H s 52 0.693483 12 H s - 24 -0.682300 5 H s 50 0.518748 11 H s - 48 0.411900 10 C pz 7 -0.269739 1 C px + 52 0.824054 12 H s 46 -0.807369 10 C px + 24 0.745738 5 H s 50 -0.685263 11 H s + 39 -0.667391 9 H s 22 -0.652105 4 H s + 20 -0.607451 3 H s 37 0.536461 8 H s + 8 0.508105 1 C py 7 -0.445050 1 C px - Vector 23 Occ=0.000000D+00 E= 2.025320D-01 - MO Center= -1.9D-01, -3.1D-01, 1.3D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.662362D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.309307 6 C s 20 -0.903406 3 H s - 9 -0.887960 1 C pz 35 -0.838534 7 H s - 22 0.773577 4 H s 45 -0.732239 10 C s - 37 -0.648128 8 H s 52 0.557799 12 H s - 24 0.510551 5 H s 50 0.497749 11 H s + 35 1.012572 7 H s 37 -0.898547 8 H s + 32 0.661823 6 C py 24 0.573357 5 H s + 6 0.551993 1 C s 45 -0.551643 10 C s + 8 0.528156 1 C py 52 -0.429475 12 H s + 20 -0.414682 3 H s 22 -0.416236 4 H s - Vector 24 Occ=0.000000D+00 E= 2.077173D-01 - MO Center= -6.6D-01, 6.9D-01, -3.8D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.834327D-01 + MO Center= -5.9D-01, 1.2D-01, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.091156 11 H s 39 1.011544 9 H s - 20 -0.913111 3 H s 48 0.910734 10 C pz - 9 -0.781530 1 C pz 22 0.624748 4 H s - 45 0.592646 10 C s 52 -0.529463 12 H s - 47 0.452158 10 C py 24 0.380492 5 H s + 6 1.670637 1 C s 45 -1.601028 10 C s + 24 -0.863466 5 H s 52 0.777979 12 H s + 39 0.773826 9 H s 20 -0.768208 3 H s + 22 -0.739348 4 H s 50 0.727846 11 H s + 7 -0.306655 1 C px 47 -0.299713 10 C py - Vector 25 Occ=0.000000D+00 E= 2.326534D-01 - MO Center= 6.4D-02, 5.8D-02, 2.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.934695D-01 + MO Center= 8.6D-01, -5.1D-01, 2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.958592 5 H s 52 -0.963192 12 H s - 46 0.848296 10 C px 35 -0.833148 7 H s - 8 0.794908 1 C py 22 -0.759846 4 H s - 50 0.720977 11 H s 15 -0.649826 2 C s - 37 0.646990 8 H s 45 0.583320 10 C s + 30 1.679864 6 C s 35 -1.010995 7 H s + 37 -0.984908 8 H s 45 -0.827923 10 C s + 52 0.670871 12 H s 6 -0.664013 1 C s + 24 0.647722 5 H s 39 0.533115 9 H s + 20 0.399850 3 H s 8 0.368597 1 C py - Vector 26 Occ=0.000000D+00 E= 2.564895D-01 - MO Center= -3.5D-01, 8.3D-02, -5.9D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.981781D-01 + MO Center= -6.0D-01, 1.1D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.806685 2 C s 6 -1.127859 1 C s - 7 -1.055201 1 C px 45 -1.018039 10 C s - 47 0.994272 10 C py 30 -0.741609 6 C s - 16 -0.636477 2 C px 46 0.448670 10 C px - 52 -0.450294 12 H s 8 -0.445809 1 C py + 22 -0.911891 4 H s 20 0.899130 3 H s + 50 -0.862125 11 H s 9 0.854618 1 C pz + 30 -0.760029 6 C s 39 0.754595 9 H s + 48 0.731241 10 C pz 35 0.475626 7 H s + 47 0.441017 10 C py 8 0.409534 1 C py - Vector 27 Occ=0.000000D+00 E= 3.438748D-01 - MO Center= 2.8D-01, 3.4D-02, 3.7D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.041826D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.857551 2 C py 32 -1.300751 6 C py - 47 1.264255 10 C py 16 1.234573 2 C px - 7 1.223644 1 C px 37 1.178364 8 H s - 45 -1.169343 10 C s 35 -1.039114 7 H s - 6 1.022663 1 C s 31 -0.587182 6 C px + 50 1.034258 11 H s 39 -1.021392 9 H s + 20 0.965146 3 H s 22 -0.945298 4 H s + 48 -0.812881 10 C pz 9 0.768430 1 C pz + 47 -0.520230 10 C py 8 0.449746 1 C py + 44 -0.209525 10 C pz 5 0.200288 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.194717D-01 - MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.354020D-01 + MO Center= 2.6D-01, -1.2D-01, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.929401 6 C s 16 2.720943 2 C px - 31 2.443647 6 C px 15 2.277019 2 C s - 17 -1.360744 2 C py 32 -1.316683 6 C py - 8 0.907723 1 C py 46 -0.768974 10 C px - 52 0.587400 12 H s 6 0.552956 1 C s + 52 -1.077422 12 H s 24 1.029859 5 H s + 46 0.880125 10 C px 37 0.763812 8 H s + 35 -0.716295 7 H s 8 0.602473 1 C py + 22 -0.536154 4 H s 7 -0.516041 1 C px + 50 0.506889 11 H s 32 -0.481857 6 C py - Vector 29 Occ=0.000000D+00 E= 6.528193D-01 - MO Center= -4.4D-01, 1.6D-01, -4.0D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.492373D-01 + MO Center= -2.4D-01, 6.9D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.579361 1 C py 46 -0.496511 10 C px - 4 -0.465430 1 C py 42 0.403349 10 C px - 47 -0.395633 10 C py 27 -0.380971 6 C px - 23 0.371207 5 H s 51 0.335408 12 H s - 31 0.292273 6 C px 7 -0.290057 1 C px + 15 2.848248 2 C s 6 -1.123905 1 C s + 45 -1.058510 10 C s 47 0.927816 10 C py + 7 -0.921618 1 C px 30 -0.687097 6 C s + 16 -0.601409 2 C px 8 -0.592225 1 C py + 48 -0.513978 10 C pz 18 -0.310841 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449691D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.806948 2 C py 7 1.303726 1 C px + 16 1.268308 2 C px 32 -1.145493 6 C py + 6 1.125064 1 C s 37 1.113072 8 H s + 45 -1.116286 10 C s 47 1.114060 10 C py + 35 -1.091731 7 H s 18 -0.799983 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.361394D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857089 6 C s 16 -2.560286 2 C px + 31 -2.385843 6 C px 15 -2.327585 2 C s + 18 -1.232784 2 C pz 17 1.201944 2 C py + 32 1.156584 6 C py 33 -1.138809 6 C pz + 8 -0.845567 1 C py 46 0.813463 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.488273D-01 + MO Center= -3.7D-01, 8.7D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.624192 10 C px 8 0.575773 1 C py + 42 0.470325 10 C px 4 -0.449890 1 C py + 9 -0.365451 1 C pz 23 0.366292 5 H s + 51 0.358544 12 H s 27 -0.299278 6 C px + 5 0.270188 1 C pz 47 -0.264721 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.919868D-01 + MO Center= -9.7D-02, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.938265 1 C px 32 -0.606551 6 C py + 3 -0.600797 1 C px 47 0.585387 10 C py + 31 -0.416387 6 C px 46 -0.414222 10 C px + 48 -0.414039 10 C pz 43 -0.387964 10 C py + 16 0.366824 2 C px 17 0.336110 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017657D-01 + MO Center= 3.4D-01, -2.5D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.565910 6 C pz 9 0.533933 1 C pz + 33 0.486023 6 C pz 14 -0.456193 2 C pz + 47 0.454680 10 C py 48 0.407422 10 C pz + 13 -0.289613 2 C py 5 -0.267911 1 C pz + 32 0.266844 6 C py 28 -0.260933 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.104447D-01 + MO Center= -8.7D-03, 1.4D-01, -9.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.843820 2 C px 47 -0.842322 10 C py + 15 -0.717121 2 C s 7 0.680417 1 C px + 8 0.595155 1 C py 48 0.585198 10 C pz + 43 0.550245 10 C py 3 -0.509966 1 C px + 30 -0.500682 6 C s 18 0.467645 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678463D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883360 1 C pz 48 -0.880624 10 C pz + 8 0.535614 1 C py 44 0.520481 10 C pz + 5 -0.515264 1 C pz 47 -0.511905 10 C py + 19 0.330066 3 H s 38 -0.329067 9 H s + 4 -0.317676 1 C py 21 -0.316959 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127894D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830932 6 C pz 29 -0.723374 6 C pz + 32 0.495527 6 C py 18 -0.451157 2 C pz + 28 -0.433217 6 C py 14 0.403548 2 C pz + 17 -0.326914 2 C py 13 0.254299 2 C py + 38 -0.249814 9 H s 19 -0.243673 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.419573D-01 + MO Center= 3.5D-02, -1.4D-01, 4.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.039071 2 C py 47 0.805934 10 C py + 7 0.671330 1 C px 13 -0.637834 2 C py + 16 0.636452 2 C px 8 0.491058 1 C py + 48 -0.475983 10 C pz 18 -0.456612 2 C pz + 23 0.389895 5 H s 34 0.377995 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.494435D-01 + MO Center= 1.2D+00, -6.7D-01, 6.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675952 8 H s 31 0.662073 6 C px + 34 -0.577209 7 H s 7 0.508469 1 C px + 30 0.505858 6 C s 12 -0.482584 2 C px + 27 -0.471097 6 C px 46 0.336259 10 C px + 33 0.309579 6 C pz 16 0.265185 2 C px + + Vector 37 Occ=0.000000D+00 E= 9.002190D-01 + MO Center= -9.9D-02, -1.9D-03, -3.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.733784 2 C px 30 -1.435933 6 C s + 18 1.143571 2 C pz 46 -1.090897 10 C px + 9 -0.826981 1 C pz 6 0.803001 1 C s + 45 0.779171 10 C s 8 0.727284 1 C py + 17 -0.661878 2 C py 24 0.593281 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305933D-01 + MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.165914 10 C pz 9 1.088178 1 C pz + 18 -1.051065 2 C pz 8 0.903863 1 C py + 17 -0.869125 2 C py 47 0.744400 10 C py + 16 0.640619 2 C px 50 -0.618395 11 H s + 22 -0.610987 4 H s 46 -0.529672 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.727349D-01 + MO Center= -5.6D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959124 2 C px 30 -0.770893 6 C s + 18 0.509532 2 C pz 38 0.497030 9 H s + 19 0.491953 3 H s 46 -0.493450 10 C px + 21 0.487293 4 H s 49 0.487967 11 H s + 17 -0.469630 2 C py 8 0.463782 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938203D-01 + MO Center= 1.2D-01, -1.3D-01, 3.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.322320 10 C px 17 -1.051988 2 C py + 8 0.925879 1 C py 52 -0.775381 12 H s + 24 0.770151 5 H s 16 -0.761912 2 C px + 9 -0.718964 1 C pz 6 -0.711830 1 C s + 35 0.706226 7 H s 37 -0.702772 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043596D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697109 3 H s 18 0.682954 2 C pz + 39 0.640720 9 H s 50 -0.636598 11 H s + 22 -0.604206 4 H s 19 -0.581604 3 H s + 38 -0.567644 9 H s 21 0.552038 4 H s + 49 0.550382 11 H s 14 -0.384031 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052870D+00 + MO Center= 9.1D-01, -5.4D-01, 4.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.455146 6 C py 35 1.311528 7 H s + 37 -1.288511 8 H s 31 0.948549 6 C px + 46 -0.768821 10 C px 28 -0.724786 6 C py + 33 -0.619892 6 C pz 8 -0.566265 1 C py + 24 -0.511208 5 H s 22 0.500181 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077575D+00 + MO Center= -9.7D-01, 3.7D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.991775 3 H s 39 -0.996560 9 H s + 50 0.931451 11 H s 22 -0.918697 4 H s + 38 0.616675 9 H s 19 -0.603137 3 H s + 9 0.590965 1 C pz 48 -0.571578 10 C pz + 49 -0.560182 11 H s 21 0.550884 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086591D+00 + MO Center= -1.1D-01, -1.2D-01, 4.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.794805 5 H s 51 -0.743739 12 H s + 24 -0.611323 5 H s 32 -0.580024 6 C py + 52 0.548447 12 H s 17 -0.502286 2 C py + 46 0.441979 10 C px 31 -0.432080 6 C px + 16 -0.402162 2 C px 7 -0.386151 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110428D+00 + MO Center= 3.3D-01, -1.9D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.938321 5 H s 52 0.940183 12 H s + 51 -0.779901 12 H s 23 -0.740692 5 H s + 31 0.671423 6 C px 37 -0.649776 8 H s + 35 -0.606307 7 H s 27 -0.414231 6 C px + 30 0.390889 6 C s 6 -0.342930 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145553D+00 + MO Center= -6.6D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.852950 12 H s 8 0.800253 1 C py + 24 0.776035 5 H s 47 0.758112 10 C py + 46 0.635186 10 C px 45 0.569654 10 C s + 6 -0.544732 1 C s 21 -0.491341 4 H s + 49 0.490797 11 H s 19 -0.488033 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.167264D+00 + MO Center= 2.4D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738319 2 C px 30 -1.655354 6 C s + 31 1.392674 6 C px 17 -1.336022 2 C py + 18 1.337016 2 C pz 35 -0.724776 7 H s + 37 -0.722771 8 H s 15 0.714851 2 C s + 45 0.687075 10 C s 6 0.681437 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423519D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288526 6 C s 26 -1.248530 6 C s + 11 -0.930890 2 C s 15 0.905036 2 C s + 16 -0.798066 2 C px 37 -0.612830 8 H s + 35 -0.599484 7 H s 2 -0.540921 1 C s + 41 -0.543127 10 C s 45 0.522395 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513305D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.095593 2 C py 16 2.186323 2 C px + 32 -2.192991 6 C py 31 -1.447700 6 C px + 45 -1.412687 10 C s 6 1.352947 1 C s + 18 -1.355993 2 C pz 33 0.977491 6 C pz + 7 0.865877 1 C px 35 -0.755576 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742394D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.731599 6 C s 6 -1.938889 1 C s + 45 -1.866387 10 C s 15 -1.797202 2 C s + 16 -1.704258 2 C px 26 -1.312429 6 C s + 41 0.954076 10 C s 2 0.930010 1 C s + 31 -0.928334 6 C px 18 -0.753626 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912088D+00 + MO Center= 4.2D-02, -8.7D-02, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938520 2 C s 45 -2.729647 10 C s + 6 -2.646863 1 C s 30 -2.177400 6 C s + 11 -1.622632 2 C s 41 0.970022 10 C s + 2 0.944213 1 C s 7 -0.605407 1 C px + 31 0.572152 6 C px 52 0.501249 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034721D+00 + MO Center= -5.2D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.094970 1 C s 45 -4.008224 10 C s + 17 2.222912 2 C py 16 1.605579 2 C px + 2 -1.505647 1 C s 41 1.477128 10 C s + 18 -0.972381 2 C pz 32 -0.870399 6 C py + 7 0.760246 1 C px 47 0.716182 10 C py center of mass -------------- - x = 0.01529104 y = 0.01070897 z = 0.09813900 + x = 0.16473303 y = -0.23917220 z = 0.08372895 moments of inertia (a.u.) ------------------ - 201.452411905523 -13.785410984130 -9.638863528782 - -13.785410984130 225.738041474096 50.121072669665 - -9.638863528782 50.121072669665 370.072296112443 + 216.009485093523 -22.633189760059 -23.766212732523 + -22.633189760059 251.046699033007 78.987654027787 + -23.766212732523 78.987654027787 341.368281402834 Multipole analysis of the density --------------------------------- @@ -97821,19 +170197,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172642 0.249701 0.249701 -0.672044 - 1 0 1 0 0.039666 -0.402255 -0.402255 0.844177 - 1 0 0 1 -0.164844 -1.191647 -1.191647 2.218451 + 1 1 0 0 -0.160182 -2.134101 -2.134101 4.108021 + 1 0 1 0 0.068753 3.582749 3.582749 -7.096745 + 1 0 0 1 -0.097278 -1.052176 -1.052176 2.007074 - 2 2 0 0 -19.037149 -73.333538 -73.333538 127.629928 - 2 1 1 0 0.232321 -4.734068 -4.734068 9.700458 - 2 1 0 1 -0.165261 -2.728867 -2.728867 5.292473 - 2 0 2 0 -19.172867 -66.243629 -66.243629 113.314391 - 2 0 1 1 -0.289332 15.505276 15.505276 -31.299884 - 2 0 0 2 -20.880698 -21.413422 -21.413422 21.946145 + 2 2 0 0 -19.108566 -70.923776 -70.923776 122.738985 + 2 1 1 0 0.283667 -6.954507 -6.954507 14.192681 + 2 1 0 1 0.184012 -7.199102 -7.199102 14.582216 + 2 0 2 0 -19.399975 -61.053221 -61.053221 102.706468 + 2 0 1 1 -0.800209 24.761068 24.761068 -50.322346 + 2 0 0 2 -20.396768 -32.040710 -32.040710 43.684653 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -97854,28 +170291,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.416628 -1.331697 0.303377 -0.001705 0.001467 -0.002394 - 2 C 0.159699 -0.056963 0.346518 -0.000673 0.002232 0.004502 - 3 H -3.057047 -1.621228 -1.667717 -0.004194 -0.001242 -0.003788 - 4 H -3.867089 -0.153714 1.212352 -0.002649 0.002057 -0.002153 - 5 H -2.321506 -3.174660 1.223464 0.002826 0.001852 -0.001402 - 6 C 2.373126 -1.221029 0.640557 0.001058 0.002339 -0.003835 - 7 H 2.510009 -3.200498 1.149873 -0.002314 0.000645 -0.000354 - 8 H 4.102377 -0.162786 0.255235 0.000405 0.005719 -0.005742 - 9 H -0.104347 2.094386 -2.745278 0.004776 -0.018673 0.006405 - 10 C 0.141579 2.567625 -0.741806 0.001155 0.000256 0.004351 - 11 H -1.408078 3.731982 -0.013609 0.000848 0.000909 0.004235 - 12 H 1.926976 3.583080 -0.487746 0.000468 0.002439 0.000175 + 1 C -2.244283 -1.567128 0.358005 0.000133 0.000297 0.000117 + 2 C 0.323536 -0.313636 0.187991 -0.000785 0.000109 0.000311 + 3 H -2.943540 -1.998521 -1.546833 0.000690 0.000565 0.000327 + 4 H -3.624109 -0.294142 1.241474 -0.000184 0.000004 -0.000475 + 5 H -2.165905 -3.322360 1.445336 -0.000036 0.000206 -0.000265 + 6 C 2.411685 -1.314444 1.188046 -0.000460 0.000074 0.000421 + 7 H 2.400257 -3.100744 2.200098 0.001074 -0.000763 -0.000049 + 8 H 4.230960 -0.384180 0.996950 -0.000134 0.000123 -0.000571 + 9 H -0.214221 1.806470 -3.249551 0.000264 -0.000303 0.000230 + 10 C 0.364959 2.144262 -1.285316 -0.000192 -0.000263 0.000350 + 11 H -0.962364 3.517944 -0.477435 0.000391 0.000207 -0.000497 + 12 H 2.251563 2.984468 -1.295314 -0.000761 -0.000253 0.000101 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.36419508559413 + neb: final energy -156.37313209409879 neb: running bead 9 NWChem DFT Module @@ -97885,6 +170322,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -97901,9 +170348,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -97932,7 +170379,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -97944,321 +170391,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 698.0 - Time prior to 1st pass: 698.0 + Time after variat. SCF: 113.9 + Time prior to 1st pass: 113.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.914D+05 #integrals = 8.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3713874613 -2.76D+02 1.24D-07 1.55D-11 698.7 - d= 0,ls=0.0,diis 2 -156.3713874613 8.53D-13 6.97D-08 2.47D-11 699.1 - d= 0,ls=0.0,diis 3 -156.3713874613 -3.92D-12 1.10D-08 6.05D-13 699.4 - d= 0,ls=0.0,diis 4 -156.3713874613 1.14D-12 2.07D-09 9.74D-15 699.7 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 5 -156.3713874613 1.14D-13 1.86D-10 2.82D-17 699.9 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3713874613 -5.68D-14 9.28D-11 6.31D-18 700.2 - d= 0,ls=0.0,diis 7 -156.3713874613 -5.12D-13 9.54D-11 6.48D-18 700.5 + d= 0,ls=0.0,diis 1 -156.3732129715 -2.76D+02 2.50D-06 3.84D-09 113.9 + d= 0,ls=0.0,diis 2 -156.3732129705 1.01D-09 1.48D-06 1.18D-08 114.0 - Total DFT energy = -156.371387461348 - One electron energy = -444.839106233484 - Coulomb energy = 193.685290955658 - Exchange-Corr. energy = -24.587384895264 - Nuclear repulsion energy = 119.369812711741 + Total DFT energy = -156.373212970473 + One electron energy = -444.584899666689 + Coulomb energy = 193.558044879092 + Exchange-Corr. energy = -24.589523880043 + Nuclear repulsion energy = 119.243165697167 - Numeric. integr. density = 31.999982419259 + Numeric. integr. density = 31.999995384570 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010144D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.013005D+01 + MO Center= 1.7D-01, -1.7D-01, 9.1D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985103 6 C s + 10 0.985519 2 C s 11 0.109944 2 C s + 15 -0.094835 2 C s 30 0.033061 6 C s - Vector 5 Occ=2.000000D+00 E=-8.039698D-01 - MO Center= 5.0D-02, 1.7D-02, 2.1D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011300D+01 + MO Center= -6.5D-01, -7.1D-02, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333308 2 C s 45 0.243801 10 C s - 6 0.233707 1 C s 30 0.197444 6 C s - 11 0.171227 2 C s 10 -0.162076 2 C s + 1 0.772512 1 C s 40 -0.613698 10 C s + 2 0.089543 1 C s 6 -0.078897 1 C s + 41 -0.071768 10 C s 45 0.064852 10 C s - Vector 6 Occ=2.000000D+00 E=-6.898787D-01 - MO Center= -6.7D-01, 6.7D-02, -7.2D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011248D+01 + MO Center= -3.4D-01, 3.7D-01, -3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.507153 1 C s 45 -0.406848 10 C s - 1 -0.166284 1 C s 2 0.157406 1 C s + 40 0.771764 10 C s 1 0.612765 1 C s + 41 0.086654 10 C s 45 -0.068894 10 C s + 2 0.068171 1 C s 6 -0.052639 1 C s + 10 0.027851 2 C s - Vector 7 Occ=2.000000D+00 E=-6.783289D-01 - MO Center= 4.2D-01, 3.4D-02, 3.8D-02, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.010173D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.414056 6 C s 45 -0.360801 10 C s - 6 -0.212671 1 C s 26 0.171130 6 C s - 25 -0.162580 6 C s 12 0.157386 2 C px + 25 0.985086 6 C s 26 0.106425 6 C s + 30 -0.080892 6 C s 15 0.025134 2 C s - Vector 8 Occ=2.000000D+00 E=-5.187873D-01 - MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.028804D-01 + MO Center= 1.1D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468581 2 C s 30 -0.284211 6 C s - 45 -0.190893 10 C s 6 -0.185442 1 C s - 27 -0.183942 6 C px 43 -0.154483 10 C py + 15 0.333128 2 C s 6 0.240019 1 C s + 45 0.239249 10 C s 30 0.198705 6 C s + 11 0.171766 2 C s 10 -0.162047 2 C s + 26 0.113518 6 C s 25 -0.102824 6 C s + 1 -0.099693 1 C s 40 -0.099733 10 C s - Vector 9 Occ=2.000000D+00 E=-4.520395D-01 - MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.902759D-01 + MO Center= -4.6D-01, 1.0D-01, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.248963 6 C py 3 -0.173577 1 C px - 32 0.159363 6 C py 34 -0.159944 7 H s - 13 0.153656 2 C py + 6 0.468978 1 C s 45 -0.454618 10 C s + 1 -0.153726 1 C s 40 0.148980 10 C s + 2 0.145347 1 C s 41 -0.140751 10 C s + 13 -0.108060 2 C py 23 0.094306 5 H s + 51 -0.092366 12 H s 19 0.086316 3 H s - Vector 10 Occ=2.000000D+00 E=-4.431065D-01 - MO Center= 8.0D-02, -6.3D-02, 7.2D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.785315D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.217132 1 C py 27 0.204455 6 C px - 12 -0.178125 2 C px 42 -0.171771 10 C px - 8 0.156424 1 C py 23 -0.155020 5 H s + 30 0.416856 6 C s 45 -0.303808 10 C s + 6 -0.280014 1 C s 26 0.172876 6 C s + 25 -0.163959 6 C s 12 0.159949 2 C px + 40 0.099302 10 C s 34 0.095110 7 H s + 41 -0.095469 10 C s 36 0.094703 8 H s - Vector 11 Occ=2.000000D+00 E=-4.311112D-01 - MO Center= -6.2D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.207756D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.242651 10 C pz 5 0.219318 1 C pz - 48 0.178144 10 C pz 9 0.161080 1 C pz - 38 -0.156442 9 H s + 15 0.463813 2 C s 30 -0.283057 6 C s + 6 -0.186922 1 C s 45 -0.185346 10 C s + 27 -0.176753 6 C px 43 -0.140436 10 C py + 3 0.139697 1 C px 11 0.138853 2 C s + 10 -0.134526 2 C s 34 -0.126905 7 H s - Vector 12 Occ=2.000000D+00 E=-3.842568D-01 - MO Center= -8.8D-01, 3.2D-01, -2.8D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.516438D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.282333 1 C pz 44 -0.242935 10 C pz - 9 0.226077 1 C pz 48 -0.194253 10 C pz - 19 -0.181542 3 H s 20 -0.167632 3 H s - 38 0.165295 9 H s + 28 0.214369 6 C py 3 -0.174129 1 C px + 13 0.160718 2 C py 34 -0.145288 7 H s + 27 0.142941 6 C px 36 0.141790 8 H s + 32 0.138508 6 C py 12 0.117277 2 C px + 35 -0.117389 7 H s 42 0.117718 10 C px - Vector 13 Occ=2.000000D+00 E=-3.702165D-01 - MO Center= -2.9D-01, -3.5D-01, 1.6D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.435850D-01 + MO Center= 1.7D-01, -1.8D-01, 9.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229852 1 C py 23 -0.192514 5 H s - 8 0.184909 1 C py 24 -0.181266 5 H s - 42 0.173853 10 C px 27 -0.171691 6 C px - 3 -0.158447 1 C px + 4 0.196417 1 C py 12 -0.191041 2 C px + 42 -0.190631 10 C px 27 0.183696 6 C px + 23 -0.152183 5 H s 51 -0.148989 12 H s + 8 0.140575 1 C py 46 -0.140089 10 C px + 16 -0.126313 2 C px 30 0.124834 6 C s - Vector 14 Occ=2.000000D+00 E=-3.637886D-01 - MO Center= 8.5D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.298083D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.259247 10 C px 12 0.240293 2 C px - 46 -0.216383 10 C px 3 -0.181931 1 C px - 27 -0.181841 6 C px 51 -0.162121 12 H s - 52 -0.157381 12 H s 16 0.151216 2 C px + 5 0.212491 1 C pz 44 0.212179 10 C pz + 9 0.156514 1 C pz 48 0.156661 10 C pz + 19 -0.137813 3 H s 38 -0.138475 9 H s + 21 0.136495 4 H s 14 0.135006 2 C pz + 49 0.135601 11 H s 4 0.127649 1 C py - Vector 15 Occ=2.000000D+00 E=-3.335822D-01 - MO Center= 2.1D-01, -9.4D-02, 7.3D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.842139D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.258938 2 C py 43 -0.242465 10 C py - 47 -0.187954 10 C py 3 -0.183621 1 C px - 17 0.177726 2 C py 4 -0.166978 1 C py - 28 -0.162175 6 C py 35 0.157830 7 H s + 5 0.238009 1 C pz 44 -0.236165 10 C pz + 9 0.190496 1 C pz 48 -0.188868 10 C pz + 38 0.164410 9 H s 19 -0.162449 3 H s + 21 0.160525 4 H s 49 -0.158762 11 H s + 39 0.149549 9 H s 20 -0.147515 3 H s - Vector 16 Occ=2.000000D+00 E=-2.410487D-01 - MO Center= 5.4D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691451D-01 + MO Center= 5.3D-02, -1.0D-01, 2.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.364629 6 C pz 29 0.336575 6 C pz - 18 0.302587 2 C pz 14 0.294534 2 C pz + 42 0.244903 10 C px 4 0.195501 1 C py + 46 0.192780 10 C px 51 0.174680 12 H s + 23 -0.173765 5 H s 24 -0.164369 5 H s + 52 0.164996 12 H s 8 0.154203 1 C py + 28 -0.154335 6 C py 5 -0.131362 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.509467D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.648597D-01 + MO Center= -8.4D-02, -3.5D-02, -4.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.611413 6 C pz 18 0.580633 2 C pz - 14 0.356566 2 C pz 20 0.328834 3 H s - 29 -0.325304 6 C pz 39 0.308213 9 H s - 22 -0.207487 4 H s 17 0.196138 2 C py - 50 -0.190536 11 H s 32 -0.185737 6 C py + 12 0.227830 2 C px 3 -0.203958 1 C px + 27 -0.204891 6 C px 42 -0.179288 10 C px + 7 -0.157731 1 C px 46 -0.153596 10 C px + 16 0.143322 2 C px 31 -0.112750 6 C px + 50 0.112485 11 H s 14 0.111601 2 C pz - Vector 18 Occ=0.000000D+00 E= 1.184418D-01 - MO Center= -2.9D-01, 2.0D-01, -8.6D-02, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.344396D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.252132 1 C s 45 1.197748 10 C s - 52 -0.676937 12 H s 22 -0.665650 4 H s - 24 -0.662910 5 H s 30 0.653011 6 C s - 50 -0.631486 11 H s 20 -0.611779 3 H s - 39 -0.603187 9 H s 37 -0.557504 8 H s + 13 0.227183 2 C py 43 -0.220414 10 C py + 3 -0.204715 1 C px 47 -0.172252 10 C py + 12 0.157929 2 C px 7 -0.156776 1 C px + 17 0.156691 2 C py 35 0.153610 7 H s + 37 -0.153794 8 H s 4 -0.149850 1 C py - Vector 19 Occ=0.000000D+00 E= 1.574703D-01 - MO Center= -1.7D-01, 4.0D-01, -8.8D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.416571D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.865125 12 H s 46 0.824812 10 C px - 22 0.687738 4 H s 24 -0.688027 5 H s - 50 0.687910 11 H s 39 0.627547 9 H s - 37 -0.609999 8 H s 20 0.541995 3 H s - 8 -0.520015 1 C py 7 0.495693 1 C px + 33 0.323383 6 C pz 29 0.298415 6 C pz + 18 0.265556 2 C pz 14 0.262594 2 C pz + 32 0.187831 6 C py 28 0.173665 6 C py + 13 0.155879 2 C py 17 0.155979 2 C py + 20 0.125808 3 H s 39 0.126194 9 H s - Vector 20 Occ=0.000000D+00 E= 1.669379D-01 - MO Center= 4.2D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.561712D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.057048 7 H s 37 -0.856102 8 H s - 32 0.747057 6 C py 24 0.671097 5 H s - 8 0.637956 1 C py 6 0.485259 1 C s - 45 -0.460865 10 C s 22 -0.423038 4 H s - 52 -0.390705 12 H s 50 0.388672 11 H s + 33 -0.546357 6 C pz 18 0.523219 2 C pz + 14 0.318592 2 C pz 32 -0.318190 6 C py + 17 0.311263 2 C py 29 -0.292803 6 C pz + 39 0.268578 9 H s 20 0.266208 3 H s + 22 -0.255765 4 H s 50 -0.251469 11 H s - Vector 21 Occ=0.000000D+00 E= 1.831810D-01 - MO Center= -7.6D-01, 2.4D-01, -2.5D-01, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.200127D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.720050 1 C s 45 -1.576289 10 C s - 24 -0.874687 5 H s 39 0.845733 9 H s - 20 -0.818258 3 H s 50 0.712065 11 H s - 22 -0.695126 4 H s 52 0.688204 12 H s - 47 -0.285164 10 C py 7 -0.256496 1 C px + 6 1.240889 1 C s 45 1.234378 10 C s + 52 -0.695837 12 H s 24 -0.688346 5 H s + 30 0.661751 6 C s 22 -0.628116 4 H s + 20 -0.624303 3 H s 50 -0.624720 11 H s + 39 -0.619060 9 H s 37 -0.532389 8 H s - Vector 22 Occ=0.000000D+00 E= 1.880144D-01 - MO Center= 3.0D-01, -4.7D-02, -1.7D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.580635D-01 + MO Center= -2.2D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.296422 6 C s 37 -0.832349 8 H s - 39 0.809099 9 H s 35 -0.777476 7 H s - 45 -0.758868 10 C s 48 0.576311 10 C pz - 20 0.572964 3 H s 52 0.571142 12 H s - 22 -0.546179 4 H s 24 0.538466 5 H s + 52 0.805629 12 H s 46 -0.797754 10 C px + 24 0.762740 5 H s 50 -0.671920 11 H s + 39 -0.668100 9 H s 22 -0.656238 4 H s + 20 -0.630952 3 H s 8 0.523710 1 C py + 37 0.499127 8 H s 7 -0.444830 1 C px - Vector 23 Occ=0.000000D+00 E= 1.999068D-01 - MO Center= -3.5D-01, -2.1D-01, 1.3D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.660988D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.202709 6 C s 9 -0.913266 1 C pz - 20 -0.889887 3 H s 22 0.875606 4 H s - 35 -0.761254 7 H s 37 -0.598899 8 H s - 45 -0.599296 10 C s 50 0.586189 11 H s - 48 -0.541235 10 C pz 52 0.476262 12 H s + 35 0.987250 7 H s 37 -0.926081 8 H s + 32 0.651706 6 C py 6 0.547265 1 C s + 24 0.547641 5 H s 45 -0.546991 10 C s + 8 0.513204 1 C py 52 -0.468064 12 H s + 31 0.418533 6 C px 46 0.407779 10 C px - Vector 24 Occ=0.000000D+00 E= 2.051628D-01 - MO Center= -8.1D-01, 7.5D-01, -3.7D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.832124D-01 + MO Center= -5.8D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.118033 11 H s 39 1.044031 9 H s - 48 0.952329 10 C pz 20 -0.892154 3 H s - 22 0.800573 4 H s 9 -0.764725 1 C pz - 47 0.412832 10 C py 45 0.319724 10 C s - 30 -0.296768 6 C s 52 -0.287110 12 H s + 6 1.656302 1 C s 45 -1.619023 10 C s + 24 -0.840013 5 H s 52 0.795268 12 H s + 39 0.767709 9 H s 20 -0.759686 3 H s + 22 -0.751690 4 H s 50 0.739311 11 H s + 7 -0.311256 1 C px 47 -0.307716 10 C py - Vector 25 Occ=0.000000D+00 E= 2.343484D-01 - MO Center= 1.6D-01, 3.6D-02, 1.1D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.941674D-01 + MO Center= 1.1D+00, -6.0D-01, 4.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.046584 12 H s 24 1.010635 5 H s - 46 0.868541 10 C px 35 -0.762270 7 H s - 8 0.745965 1 C py 37 0.713091 8 H s - 22 -0.616811 4 H s 50 0.559553 11 H s - 32 -0.510219 6 C py 45 0.506106 10 C s + 30 1.792479 6 C s 35 -1.070350 7 H s + 37 -1.050078 8 H s 45 -0.837348 10 C s + 6 -0.747741 1 C s 52 0.704629 12 H s + 24 0.692388 5 H s 39 0.362568 9 H s + 16 -0.337160 2 C px 18 -0.299956 2 C pz - Vector 26 Occ=0.000000D+00 E= 2.512373D-01 - MO Center= -3.4D-01, 1.1D-01, -7.7D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.977930D-01 + MO Center= -7.6D-01, 2.5D-01, -2.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.823089 2 C s 6 -1.112384 1 C s - 45 -1.031129 10 C s 7 -0.991976 1 C px - 47 0.995745 10 C py 30 -0.729915 6 C s - 16 -0.631970 2 C px 8 -0.518784 1 C py - 46 0.337283 10 C px 31 0.302549 6 C px + 22 -0.941652 4 H s 20 0.923520 3 H s + 50 -0.916275 11 H s 9 0.857002 1 C pz + 39 0.858068 9 H s 48 0.793950 10 C pz + 47 0.475318 10 C py 8 0.451364 1 C py + 30 -0.452585 6 C s 18 -0.424272 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.445400D-01 - MO Center= 2.3D-01, -2.1D-02, 3.8D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.039103D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.905836 2 C py 32 -1.279587 6 C py - 7 1.268440 1 C px 47 1.243967 10 C py - 16 1.221925 2 C px 37 1.143101 8 H s - 45 -1.144434 10 C s 6 1.074335 1 C s - 35 -1.075609 7 H s 31 -0.655885 6 C px + 50 1.014330 11 H s 39 -1.005207 9 H s + 20 0.981388 3 H s 22 -0.968258 4 H s + 48 -0.803977 10 C pz 9 0.785332 1 C pz + 47 -0.499456 10 C py 8 0.462830 1 C py + 44 -0.207704 10 C pz 5 0.204347 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.305685D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354561D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.888267 6 C s 16 2.681115 2 C px - 31 2.478318 6 C px 15 2.299049 2 C s - 17 -1.383020 2 C py 32 -1.310488 6 C py - 8 0.914893 1 C py 46 -0.791925 10 C px - 52 0.628394 12 H s 18 0.623737 2 C pz + 52 -1.066139 12 H s 24 1.040192 5 H s + 46 0.878291 10 C px 37 0.757897 8 H s + 35 -0.731776 7 H s 8 0.590080 1 C py + 7 -0.534907 1 C px 22 -0.515584 4 H s + 50 0.496912 11 H s 32 -0.486502 6 C py - Vector 29 Occ=0.000000D+00 E= 6.507774D-01 - MO Center= -4.6D-01, 2.1D-01, -9.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.490064D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.616370 1 C py 46 -0.573293 10 C px - 4 -0.484733 1 C py 42 0.442393 10 C px - 23 0.371793 5 H s 51 0.348850 12 H s - 27 -0.339333 6 C px 47 -0.332799 10 C py - 43 0.271364 10 C py 15 -0.259924 2 C s + 15 2.845736 2 C s 6 -1.104861 1 C s + 45 -1.068649 10 C s 47 0.934126 10 C py + 7 -0.906566 1 C px 30 -0.692920 6 C s + 8 -0.602567 1 C py 16 -0.594617 2 C px + 48 -0.517484 10 C pz 18 -0.301399 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449594D-01 + MO Center= 2.5D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.810153 2 C py 7 1.304664 1 C px + 16 1.268076 2 C px 32 -1.143111 6 C py + 6 1.125352 1 C s 45 -1.120041 10 C s + 37 1.109266 8 H s 47 1.112809 10 C py + 35 -1.097820 7 H s 18 -0.801407 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363882D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853526 6 C s 16 -2.544689 2 C px + 31 -2.379184 6 C px 15 -2.332174 2 C s + 18 -1.248090 2 C pz 17 1.203449 2 C py + 33 -1.162791 6 C pz 32 1.144166 6 C py + 8 -0.839383 1 C py 46 0.812624 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486270D-01 + MO Center= -3.8D-01, 9.1D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629903 10 C px 8 0.580132 1 C py + 42 0.472152 10 C px 4 -0.453585 1 C py + 23 0.364002 5 H s 9 -0.361343 1 C pz + 51 0.359988 12 H s 27 -0.292852 6 C px + 5 0.269342 1 C pz 15 -0.265095 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923054D-01 + MO Center= -5.3D-02, -1.6D-01, 2.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.911231 1 C px 47 0.622951 10 C py + 32 -0.606097 6 C py 3 -0.578421 1 C px + 48 -0.437265 10 C pz 31 -0.421999 6 C px + 43 -0.412471 10 C py 46 -0.398068 10 C px + 17 0.362197 2 C py 16 0.324036 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.018894D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.549783 6 C pz 9 0.517729 1 C pz + 33 0.483479 6 C pz 14 -0.468757 2 C pz + 48 0.462574 10 C pz 47 0.367368 10 C py + 28 -0.293638 6 C py 13 -0.288788 2 C py + 32 0.286551 6 C py 5 -0.267207 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.102972D-01 + MO Center= -6.5D-02, 6.7D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.876771 2 C px 47 -0.855456 10 C py + 7 0.738404 1 C px 15 -0.722466 2 C s + 8 0.581926 1 C py 43 0.554046 10 C py + 3 -0.547043 1 C px 48 0.528965 10 C pz + 30 -0.514290 6 C s 18 0.462807 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680338D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884346 1 C pz 48 -0.882129 10 C pz + 8 0.529657 1 C py 5 -0.515892 1 C pz + 44 0.517996 10 C pz 47 -0.517604 10 C py + 19 0.325211 3 H s 38 -0.325318 9 H s + 21 -0.319771 4 H s 49 0.313706 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.129235D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833332 6 C pz 29 -0.724817 6 C pz + 32 0.496149 6 C py 18 -0.477454 2 C pz + 28 -0.432281 6 C py 14 0.412409 2 C pz + 17 -0.311435 2 C py 13 0.251644 2 C py + 38 -0.246671 9 H s 19 -0.243076 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.423765D-01 + MO Center= -1.9D-02, -9.8D-02, 5.6D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043957 2 C py 47 0.808442 10 C py + 7 0.711360 1 C px 16 0.679278 2 C px + 13 -0.627652 2 C py 8 0.502300 1 C py + 48 -0.464665 10 C pz 18 -0.460693 2 C pz + 23 0.395947 5 H s 51 -0.385513 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.489955D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671581 8 H s 31 0.666904 6 C px + 34 -0.612183 7 H s 30 0.519047 6 C s + 27 -0.473426 6 C px 12 -0.445411 2 C px + 7 0.440023 1 C px 46 0.321957 10 C px + 33 0.320266 6 C pz 32 -0.289530 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008867D-01 + MO Center= -1.1D-01, -1.5D-02, -4.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.783114 2 C px 30 -1.463547 6 C s + 46 -1.143174 10 C px 18 1.026253 2 C pz + 6 0.805494 1 C s 8 0.794163 1 C py + 45 0.790943 10 C s 17 -0.765342 2 C py + 9 -0.732012 1 C pz 24 0.603568 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.302405D-01 + MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.211814 10 C pz 9 1.174088 1 C pz + 18 -1.156594 2 C pz 8 0.822078 1 C py + 17 -0.804490 2 C py 47 0.746091 10 C py + 50 -0.584804 11 H s 22 -0.581025 4 H s + 14 0.544590 2 C pz 39 0.516310 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.723547D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962513 2 C px 30 -0.769208 6 C s + 46 -0.502719 10 C px 18 0.495891 2 C pz + 38 0.494433 9 H s 19 0.491045 3 H s + 21 0.488840 4 H s 49 0.489415 11 H s + 17 -0.466127 2 C py 8 0.457223 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939470D-01 + MO Center= 1.1D-01, -1.3D-01, 4.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324499 10 C px 17 -1.054488 2 C py + 8 0.933149 1 C py 24 0.771952 5 H s + 52 -0.774179 12 H s 16 -0.748760 2 C px + 6 -0.708150 1 C s 9 -0.709956 1 C pz + 35 0.701066 7 H s 37 -0.699531 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043830D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.677478 2 C pz 20 0.676786 3 H s + 50 -0.645512 11 H s 39 0.639938 9 H s + 22 -0.624144 4 H s 19 -0.574494 3 H s + 38 -0.566352 9 H s 21 0.559608 4 H s + 49 0.558439 11 H s 14 -0.382533 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052982D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453202 6 C py 35 1.314251 7 H s + 37 -1.302222 8 H s 31 0.976794 6 C px + 46 -0.764668 10 C px 28 -0.723474 6 C py + 33 -0.626343 6 C pz 8 -0.553033 1 C py + 24 -0.504584 5 H s 52 0.494699 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077212D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977484 3 H s 39 -0.978994 9 H s + 50 0.947039 11 H s 22 -0.939884 4 H s + 38 0.601879 9 H s 9 0.592438 1 C pz + 19 -0.594192 3 H s 48 -0.579657 10 C pz + 49 -0.572751 11 H s 21 0.568641 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086052D+00 + MO Center= -9.3D-02, -8.3D-02, 1.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.780030 5 H s 51 -0.754763 12 H s + 24 -0.592472 5 H s 32 -0.574909 6 C py + 52 0.561077 12 H s 17 -0.513190 2 C py + 46 0.442109 10 C px 31 -0.415308 6 C px + 16 -0.386251 2 C px 7 -0.375301 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110226D+00 + MO Center= 3.1D-01, -2.1D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942619 5 H s 52 0.940643 12 H s + 51 -0.771724 12 H s 23 -0.753825 5 H s + 31 0.658469 6 C px 37 -0.637151 8 H s + 35 -0.612887 7 H s 27 -0.409631 6 C px + 30 0.397617 6 C s 6 -0.327423 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144431D+00 + MO Center= -6.6D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.840554 12 H s 8 0.803269 1 C py + 24 0.796538 5 H s 47 0.741582 10 C py + 46 0.628404 10 C px 45 0.557803 10 C s + 6 -0.543323 1 C s 19 -0.485481 3 H s + 21 -0.485001 4 H s 49 0.485852 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167322D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736542 2 C px 30 -1.653991 6 C s + 31 1.393126 6 C px 18 1.352809 2 C pz + 17 -1.321149 2 C py 35 -0.728601 7 H s + 37 -0.727878 8 H s 15 0.717147 2 C s + 6 0.675672 1 C s 33 0.677935 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423251D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283632 6 C s 26 -1.248547 6 C s + 11 -0.930537 2 C s 15 0.905154 2 C s + 16 -0.785389 2 C px 37 -0.611064 8 H s + 35 -0.603845 7 H s 2 -0.541602 1 C s + 41 -0.542751 10 C s 45 0.519276 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514743D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.101924 2 C py 16 2.179660 2 C px + 32 -2.180138 6 C py 31 -1.478017 6 C px + 45 -1.397604 10 C s 6 1.366323 1 C s + 18 -1.365053 2 C pz 33 0.968941 6 C pz + 7 0.867921 1 C px 35 -0.744726 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742916D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.741896 6 C s 6 -1.914488 1 C s + 45 -1.876329 10 C s 15 -1.812153 2 C s + 16 -1.675371 2 C px 26 -1.314481 6 C s + 31 -0.952077 6 C px 41 0.946327 10 C s + 2 0.933110 1 C s 18 -0.786103 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912460D+00 + MO Center= 3.6D-02, -9.3D-02, 1.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932901 2 C s 45 -2.714079 10 C s + 6 -2.670047 1 C s 30 -2.168689 6 C s + 11 -1.620728 2 C s 41 0.966693 10 C s + 2 0.953106 1 C s 7 -0.609009 1 C px + 31 0.572660 6 C px 52 0.500063 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033199D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.077840 1 C s 45 -4.030928 10 C s + 17 2.239385 2 C py 16 1.593470 2 C px + 2 -1.498205 1 C s 41 1.482819 10 C s + 18 -0.985236 2 C pz 32 -0.866654 6 C py + 7 0.757209 1 C px 47 0.721597 10 C py center of mass -------------- - x = 0.01734319 y = 0.01184500 z = 0.04218150 + x = 0.16572456 y = -0.23978190 z = 0.07996660 moments of inertia (a.u.) ------------------ - 207.974290042501 -12.967301228727 -11.333057100513 - -12.967301228727 225.301252710556 54.226485128435 - -11.333057100513 54.226485128435 372.259455887505 + 216.706657417743 -23.015053262331 -23.962865784231 + -23.015053262331 250.965690357182 79.267442693076 + -23.962865784231 79.267442693076 341.091177927453 Multipole analysis of the density --------------------------------- @@ -98267,19 +170964,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172026 0.246404 0.246404 -0.664834 - 1 0 1 0 0.062195 -0.456255 -0.456255 0.974705 - 1 0 0 1 -0.111130 -0.401411 -0.401411 0.691692 + 1 1 0 0 -0.161279 -2.145063 -2.145063 4.128846 + 1 0 1 0 0.073242 3.591593 3.591593 -7.109945 + 1 0 0 1 -0.089015 -1.007745 -1.007745 1.926475 - 2 2 0 0 -19.017506 -72.605533 -72.605533 126.193561 - 2 1 1 0 0.182288 -4.476007 -4.476007 9.134303 - 2 1 0 1 -0.011641 -3.284710 -3.284710 6.557779 - 2 0 2 0 -19.124995 -67.779404 -67.779404 116.433812 - 2 0 1 1 -0.464980 16.818571 16.818571 -34.102122 - 2 0 0 2 -20.777285 -21.988059 -21.988059 23.198834 + 2 2 0 0 -19.113747 -70.760763 -70.760763 122.407780 + 2 1 1 0 0.300331 -7.072307 -7.072307 14.444945 + 2 1 0 1 0.198559 -7.256878 -7.256878 14.712314 + 2 0 2 0 -19.413671 -61.136520 -61.136520 102.859370 + 2 0 1 1 -0.805770 24.841820 24.841820 -50.489409 + 2 0 0 2 -20.376952 -32.180525 -32.180525 43.984099 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -98300,28 +171058,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.385122 -1.363127 0.278049 -0.001200 0.000599 -0.000654 - 2 C 0.177101 -0.067573 0.190158 -0.000071 0.000915 0.003589 - 3 H -3.176886 -1.517042 -1.644346 -0.001955 -0.000493 -0.001972 - 4 H -3.745064 -0.260513 1.397189 -0.001817 0.001222 -0.000638 - 5 H -2.231301 -3.266746 1.067361 0.000957 0.000177 -0.000755 - 6 C 2.372293 -1.220505 0.641806 0.000972 0.000930 -0.000483 - 7 H 2.471854 -3.188092 1.215249 -0.001148 -0.000585 -0.000752 - 8 H 4.139793 -0.204407 0.358525 0.000503 0.003282 -0.003108 - 9 H -0.462707 2.435210 -2.819772 0.000784 -0.007083 0.000697 - 10 C 0.111611 2.597741 -0.829871 0.001348 -0.000925 0.002694 - 11 H -1.276276 3.770722 0.167736 0.000479 0.000337 0.000835 - 12 H 1.960460 3.526354 -0.731103 0.001148 0.001622 0.000549 + 1 C -2.240332 -1.572381 0.354415 0.000228 0.000227 0.000040 + 2 C 0.327043 -0.316534 0.172986 -0.000525 0.000076 0.000108 + 3 H -2.966234 -1.991248 -1.543633 0.000359 0.000308 0.000223 + 4 H -3.607770 -0.307071 1.268325 -0.000073 -0.000028 -0.000259 + 5 H -2.149286 -3.335455 1.428895 -0.000056 0.000126 -0.000162 + 6 C 2.408547 -1.311655 1.191733 -0.000289 0.000052 0.000186 + 7 H 2.378052 -3.088958 2.217601 0.000623 -0.000359 -0.000010 + 8 H 4.231151 -0.384943 1.020204 -0.000100 0.000016 -0.000260 + 9 H -0.250714 1.829290 -3.248471 0.000152 -0.000107 0.000074 + 10 C 0.366451 2.146116 -1.292196 -0.000069 -0.000260 0.000307 + 11 H -0.936572 3.523318 -0.449833 0.000242 0.000087 -0.000288 + 12 H 2.259967 2.971846 -1.328243 -0.000492 -0.000137 0.000040 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.09 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.37138746134832 + neb: final energy -156.37321297047339 neb: running bead 10 NWChem DFT Module @@ -98331,6 +171089,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -98347,9 +171115,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -98378,7 +171146,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -98390,317 +171158,573 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 701.2 - Time prior to 1st pass: 701.2 + Time after variat. SCF: 114.2 + Time prior to 1st pass: 114.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.903D+05 #integrals = 8.770D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3714385297 -2.75D+02 1.66D-03 7.08D-03 701.9 - d= 0,ls=0.0,diis 2 -156.3731633578 -1.72D-03 3.15D-04 9.39D-05 702.2 - d= 0,ls=0.0,diis 3 -156.3731765940 -1.32D-05 1.51D-04 7.76D-05 702.5 - d= 0,ls=0.0,diis 4 -156.3731864919 -9.90D-06 3.94D-05 4.07D-06 702.8 - d= 0,ls=0.0,diis 5 -156.3731869072 -4.15D-07 1.38D-05 1.17D-06 703.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3731870646 -1.57D-07 1.65D-06 4.85D-09 703.4 - d= 0,ls=0.0,diis 7 -156.3731870652 -6.02D-10 1.21D-06 1.26D-09 703.7 + d= 0,ls=0.0,diis 1 -156.3732268609 -2.76D+02 1.53D-04 6.59D-05 114.3 + d= 0,ls=0.0,diis 2 -156.3732419104 -1.50D-05 3.30D-05 9.28D-07 114.3 + d= 0,ls=0.0,diis 3 -156.3732419498 -3.93D-08 1.83D-05 1.21D-06 114.4 + d= 0,ls=0.0,diis 4 -156.3732421060 -1.56D-07 3.85D-06 5.98D-08 114.4 - Total DFT energy = -156.373187065166 - One electron energy = -444.004681327932 - Coulomb energy = 193.261663126685 - Exchange-Corr. energy = -24.576327135895 - Nuclear repulsion energy = 118.946158271975 + Total DFT energy = -156.373242106012 + One electron energy = -444.459897585130 + Coulomb energy = 193.494541956029 + Exchange-Corr. energy = -24.587105431203 + Nuclear repulsion energy = 119.179218954291 - Numeric. integr. density = 31.999998448360 + Numeric. integr. density = 31.999996959606 - Total iterative time = 2.5s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010258D+01 - MO Center= 1.3D+00, -6.4D-01, 3.4D-01, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.013022D+01 + MO Center= 1.7D-01, -1.7D-01, 8.4D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985106 6 C s + 10 0.985518 2 C s 11 0.109932 2 C s + 15 -0.094753 2 C s 30 0.033097 6 C s - Vector 5 Occ=2.000000D+00 E=-8.014477D-01 - MO Center= 4.9D-02, -1.1D-02, 5.6D-03, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011327D+01 + MO Center= -4.8D-01, 1.7D-01, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333691 2 C s 6 0.238634 1 C s - 45 0.239505 10 C s 30 0.200505 6 C s - 11 0.171731 2 C s 10 -0.161950 2 C s + 40 -0.703071 10 C s 1 0.692178 1 C s + 41 -0.081753 10 C s 2 0.080535 1 C s + 45 0.072660 10 C s 6 -0.071710 1 C s - Vector 6 Occ=2.000000D+00 E=-6.894384D-01 - MO Center= -5.5D-01, 2.9D-01, -1.6D-01, r^2= 2.9D+00 + Vector 3 Occ=2.000000D+00 E=-1.011277D+01 + MO Center= -5.0D-01, 1.4D-01, -2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.463417 1 C s 45 -0.460005 10 C s - 1 -0.151901 1 C s 40 0.150729 10 C s + 1 0.702244 1 C s 40 0.691339 10 C s + 2 0.078559 1 C s 41 0.077290 10 C s + 6 -0.061728 1 C s 45 -0.060600 10 C s + 10 0.028148 2 C s - Vector 7 Occ=2.000000D+00 E=-6.776512D-01 - MO Center= 3.2D-01, -1.5D-01, 8.0D-02, r^2= 2.9D+00 + Vector 4 Occ=2.000000D+00 E=-1.010174D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.416665 6 C s 45 -0.295997 10 C s - 6 -0.291852 1 C s 26 0.172260 6 C s - 12 0.167691 2 C px 25 -0.163389 6 C s + 25 0.985098 6 C s 26 0.106429 6 C s + 30 -0.080882 6 C s 15 0.025147 2 C s - Vector 8 Occ=2.000000D+00 E=-5.201248D-01 - MO Center= 4.1D-01, -2.0D-01, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.025470D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464396 2 C s 30 -0.284615 6 C s - 45 -0.186050 10 C s 6 -0.184590 1 C s - 27 -0.183749 6 C px 43 -0.153416 10 C py + 15 0.333196 2 C s 6 0.239448 1 C s + 45 0.239371 10 C s 30 0.199277 6 C s + 11 0.171763 2 C s 10 -0.162027 2 C s + 26 0.113917 6 C s 25 -0.103188 6 C s + 1 -0.099518 1 C s 40 -0.099484 10 C s - Vector 9 Occ=2.000000D+00 E=-4.510095D-01 - MO Center= 3.9D-01, -1.9D-01, 1.0D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.901577D-01 + MO Center= -4.4D-01, 1.3D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.230266 6 C py 3 -0.177082 1 C px - 13 0.173394 2 C py + 6 0.461548 1 C s 45 -0.461859 10 C s + 1 -0.151310 1 C s 40 0.151417 10 C s + 2 0.143050 1 C s 41 -0.143154 10 C s + 13 -0.110079 2 C py 23 0.093240 5 H s + 51 -0.093321 12 H s 19 0.084583 3 H s - Vector 10 Occ=2.000000D+00 E=-4.424057D-01 - MO Center= 1.1D-01, -4.5D-02, 2.3D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.782968D-01 + MO Center= 3.8D-01, -2.7D-01, 1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.214094 1 C py 12 -0.201455 2 C px - 27 0.189533 6 C px 42 -0.190034 10 C px - 8 0.153875 1 C py 23 -0.150848 5 H s - 51 -0.150069 12 H s + 30 0.416857 6 C s 6 -0.293034 1 C s + 45 -0.292652 10 C s 26 0.172654 6 C s + 25 -0.163782 6 C s 12 0.161304 2 C px + 1 0.095829 1 C s 40 0.095708 10 C s + 34 0.094870 7 H s 36 0.094910 8 H s - Vector 11 Occ=2.000000D+00 E=-4.288395D-01 - MO Center= -6.8D-01, 3.7D-01, -2.0D-01, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.205915D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.236902 1 C pz 44 0.237391 10 C pz - 9 0.175048 1 C pz 48 0.175472 10 C pz - 14 0.150008 2 C pz + 15 0.464206 2 C s 30 -0.283467 6 C s + 6 -0.185903 1 C s 45 -0.185771 10 C s + 27 -0.176147 6 C px 43 -0.140420 10 C py + 3 0.139055 1 C px 11 0.138919 2 C s + 10 -0.134616 2 C s 34 -0.126469 7 H s - Vector 12 Occ=2.000000D+00 E=-3.840379D-01 - MO Center= -8.5D-01, 4.6D-01, -2.4D-01, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-4.517139D-01 + MO Center= 4.4D-01, -3.0D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.264108 1 C pz 44 -0.263492 10 C pz - 9 0.211492 1 C pz 48 -0.210987 10 C pz - 21 0.162239 4 H s 19 -0.160945 3 H s - 38 0.161680 9 H s 49 -0.160714 11 H s + 28 0.212026 6 C py 3 -0.173244 1 C px + 13 0.162075 2 C py 27 0.148355 6 C px + 34 -0.143769 7 H s 36 0.143927 8 H s + 32 0.137089 6 C py 17 0.117730 2 C py + 35 -0.116381 7 H s 37 0.116481 8 H s - Vector 13 Occ=2.000000D+00 E=-3.688995D-01 - MO Center= -5.7D-02, -8.6D-03, -6.4D-03, r^2= 4.2D+00 + Vector 10 Occ=2.000000D+00 E=-4.431929D-01 + MO Center= 1.8D-01, -1.7D-01, 8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.240852 10 C px 4 0.219024 1 C py - 46 0.189414 10 C px 23 -0.177584 5 H s - 8 0.173052 1 C py 51 0.171710 12 H s - 24 -0.168678 5 H s 52 0.163229 12 H s - 28 -0.162071 6 C py + 4 0.195269 1 C py 42 -0.194849 10 C px + 12 -0.193783 2 C px 27 0.179810 6 C px + 23 -0.150646 5 H s 51 -0.150718 12 H s + 46 -0.143230 10 C px 8 0.139809 1 C py + 16 -0.128196 2 C px 30 0.124487 6 C s - Vector 14 Occ=2.000000D+00 E=-3.641593D-01 - MO Center= -1.5D-01, 1.4D-01, -6.6D-02, r^2= 3.3D+00 + Vector 11 Occ=2.000000D+00 E=-4.295220D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.237064 2 C px 3 -0.209140 1 C px - 27 -0.209551 6 C px 42 -0.194121 10 C px - 46 -0.165169 10 C px 7 -0.163180 1 C px + 5 0.213108 1 C pz 44 0.212822 10 C pz + 9 0.157180 1 C pz 48 0.157103 10 C pz + 21 0.137494 4 H s 19 -0.136778 3 H s + 38 -0.137366 9 H s 49 0.136861 11 H s + 14 0.135123 2 C pz 4 0.126766 1 C py - Vector 15 Occ=2.000000D+00 E=-3.342679D-01 - MO Center= 2.3D-01, -1.1D-01, 5.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.842420D-01 + MO Center= -7.4D-01, 2.7D-01, -3.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.244856 2 C py 43 -0.241286 10 C py - 3 -0.201096 1 C px 47 -0.188618 10 C py - 17 0.169921 2 C py 4 -0.156279 1 C py - 28 -0.155541 6 C py 7 -0.153929 1 C px - 35 0.153971 7 H s 37 -0.154016 8 H s + 5 0.236832 1 C pz 44 -0.236992 10 C pz + 9 0.189642 1 C pz 48 -0.189672 10 C pz + 21 0.162220 4 H s 38 0.162105 9 H s + 19 -0.160807 3 H s 49 -0.160995 11 H s + 22 0.147586 4 H s 39 0.147485 9 H s - Vector 16 Occ=2.000000D+00 E=-2.416614D-01 - MO Center= 5.4D-01, -2.7D-01, 1.4D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691563D-01 + MO Center= 5.5D-02, -1.1D-01, 2.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.357425 6 C pz 29 0.329976 6 C pz - 18 0.294646 2 C pz 14 0.292682 2 C pz + 42 0.244589 10 C px 4 0.194908 1 C py + 46 0.192585 10 C px 23 -0.173990 5 H s + 51 0.174552 12 H s 24 -0.164579 5 H s + 52 0.165098 12 H s 28 -0.155014 6 C py + 8 0.153705 1 C py 5 -0.132957 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.517202D-02 - MO Center= 4.8D-01, -2.4D-01, 1.3D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.646416D-01 + MO Center= -8.8D-02, -4.7D-02, -4.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.604231 6 C pz 18 0.582750 2 C pz - 14 0.354293 2 C pz 29 -0.325118 6 C pz - 22 -0.259058 4 H s 39 0.258831 9 H s - 20 0.257497 3 H s 50 -0.257648 11 H s - 32 -0.207252 6 C py 17 0.200053 2 C py + 12 0.226815 2 C px 3 -0.204287 1 C px + 27 -0.204113 6 C px 42 -0.177311 10 C px + 7 -0.158336 1 C px 46 -0.151965 10 C px + 16 0.142670 2 C px 14 0.113579 2 C pz + 31 -0.112505 6 C px 20 0.110392 3 H s - Vector 18 Occ=0.000000D+00 E= 1.193040D-01 - MO Center= -2.7D-01, 1.6D-01, -8.4D-02, r^2= 6.3D+00 + Vector 15 Occ=2.000000D+00 E=-3.344531D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.233566 1 C s 45 1.230891 10 C s - 24 -0.694242 5 H s 52 -0.696115 12 H s - 30 0.662721 6 C s 20 -0.618318 3 H s - 22 -0.617644 4 H s 39 -0.616692 9 H s - 50 -0.616976 11 H s 37 -0.527955 8 H s + 13 0.227033 2 C py 43 -0.221514 10 C py + 3 -0.205879 1 C px 47 -0.173261 10 C py + 12 0.158742 2 C px 7 -0.157696 1 C px + 17 0.156930 2 C py 35 0.153386 7 H s + 37 -0.153383 8 H s 4 -0.148571 1 C py - Vector 19 Occ=0.000000D+00 E= 1.573748D-01 - MO Center= -3.5D-01, 2.3D-01, -1.2D-01, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.416793D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -0.804411 10 C px 52 0.788184 12 H s - 24 0.766125 5 H s 39 -0.665248 9 H s - 22 -0.658370 4 H s 50 -0.657736 11 H s - 20 -0.652906 3 H s 8 0.589833 1 C py - 7 -0.487735 1 C px 37 0.462634 8 H s + 33 0.320852 6 C pz 29 0.296254 6 C pz + 18 0.264140 2 C pz 14 0.262419 2 C pz + 32 0.190584 6 C py 28 0.175990 6 C py + 17 0.157257 2 C py 13 0.156070 2 C py + 20 0.124923 3 H s 22 -0.125354 4 H s - Vector 20 Occ=0.000000D+00 E= 1.648540D-01 - MO Center= 5.4D-01, -3.1D-01, 1.6D-01, r^2= 5.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.559948D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.955156 7 H s 37 -0.944315 8 H s - 32 0.687818 6 C py 6 0.549614 1 C s - 8 0.547347 1 C py 45 -0.543350 10 C s - 24 0.522798 5 H s 52 -0.489133 12 H s - 46 0.411798 10 C px 31 0.407023 6 C px + 33 -0.543115 6 C pz 18 0.523693 2 C pz + 32 -0.322124 6 C py 14 0.317906 2 C pz + 17 0.311088 2 C py 29 -0.291587 6 C pz + 22 -0.260860 4 H s 39 0.260661 9 H s + 20 0.258674 3 H s 50 -0.258883 11 H s - Vector 21 Occ=0.000000D+00 E= 1.818556D-01 - MO Center= -6.7D-01, 3.7D-01, -2.0D-01, r^2= 6.2D+00 + Vector 18 Occ=0.000000D+00 E= 1.198683D-01 + MO Center= -1.9D-01, 4.3D-03, -9.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.621486 1 C s 45 -1.628414 10 C s - 24 -0.813474 5 H s 52 0.810943 12 H s - 39 0.758046 9 H s 22 -0.752979 4 H s - 50 0.751266 11 H s 20 -0.744380 3 H s - 47 -0.349156 10 C py 7 -0.308424 1 C px + 6 1.235805 1 C s 45 1.236050 10 C s + 24 -0.695636 5 H s 52 -0.695479 12 H s + 30 0.662148 6 C s 20 -0.621240 3 H s + 22 -0.619754 4 H s 39 -0.620034 9 H s + 50 -0.621166 11 H s 35 -0.526072 7 H s - Vector 22 Occ=0.000000D+00 E= 1.930678D-01 - MO Center= 1.1D+00, -5.7D-01, 3.0D-01, r^2= 5.0D+00 + Vector 19 Occ=0.000000D+00 E= 1.579785D-01 + MO Center= -2.7D-01, 4.1D-02, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.833927 6 C s 35 -1.086037 7 H s - 37 -1.086807 8 H s 6 -0.830129 1 C s - 45 -0.812468 10 C s 24 0.711871 5 H s - 52 0.713402 12 H s 16 -0.403279 2 C px - 31 0.315560 6 C px 46 -0.259418 10 C px + 24 0.781293 5 H s 46 -0.782298 10 C px + 52 0.779383 12 H s 22 -0.663795 4 H s + 39 -0.664592 9 H s 20 -0.657106 3 H s + 50 -0.655435 11 H s 8 0.542566 1 C py + 35 0.454559 7 H s 37 0.452043 8 H s - Vector 23 Occ=0.000000D+00 E= 1.968434D-01 - MO Center= -9.5D-01, 5.1D-01, -2.7D-01, r^2= 4.2D+00 + Vector 20 Occ=0.000000D+00 E= 1.658200D-01 + MO Center= 6.2D-01, -3.8D-01, 3.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.936658 3 H s 22 -0.932784 4 H s - 39 0.931216 9 H s 50 -0.934849 11 H s - 9 0.922880 1 C pz 48 0.918673 10 C pz - 18 -0.539169 2 C pz 47 0.322465 10 C py - 8 0.317700 1 C py 5 0.265798 1 C pz + 35 0.955263 7 H s 37 -0.956199 8 H s + 32 0.637729 6 C py 6 0.538883 1 C s + 45 -0.539470 10 C s 52 -0.515582 12 H s + 24 0.512743 5 H s 8 0.491602 1 C py + 31 0.446955 6 C px 46 0.443999 10 C px - Vector 24 Occ=0.000000D+00 E= 2.026310D-01 - MO Center= -1.0D+00, 5.6D-01, -3.0D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.828091D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.989908 3 H s 50 0.991669 11 H s - 22 -0.982221 4 H s 39 -0.984563 9 H s - 9 0.885760 1 C pz 48 -0.886051 10 C pz - 47 -0.309184 10 C py 8 0.304986 1 C py - 5 0.231171 1 C pz 44 -0.230745 10 C pz + 6 1.637750 1 C s 45 -1.637044 10 C s + 24 -0.812534 5 H s 52 0.812704 12 H s + 22 -0.760382 4 H s 39 0.758542 9 H s + 20 -0.752991 3 H s 50 0.753718 11 H s + 47 -0.316230 10 C py 7 -0.314421 1 C px - Vector 25 Occ=0.000000D+00 E= 2.341943D-01 - MO Center= 1.6D-01, -8.4D-02, 4.1D-02, r^2= 6.2D+00 + Vector 22 Occ=0.000000D+00 E= 1.944050D-01 + MO Center= 1.1D+00, -6.3D-01, 5.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.050016 5 H s 52 -1.044016 12 H s - 46 0.893007 10 C px 35 -0.744343 7 H s - 37 0.739377 8 H s 8 0.636773 1 C py - 7 -0.604625 1 C px 32 -0.527228 6 C py - 22 -0.492048 4 H s 39 0.494346 9 H s + 30 1.848475 6 C s 35 -1.091905 7 H s + 37 -1.091467 8 H s 6 -0.817997 1 C s + 45 -0.819711 10 C s 24 0.718736 5 H s + 52 0.718735 12 H s 16 -0.385787 2 C px + 31 0.299311 6 C px 46 -0.254733 10 C px - Vector 26 Occ=0.000000D+00 E= 2.464363D-01 - MO Center= -3.1D-01, 1.8D-01, -9.5D-02, r^2= 3.5D+00 + Vector 23 Occ=0.000000D+00 E= 1.975335D-01 + MO Center= -8.3D-01, 3.1D-01, -4.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.811825 2 C s 45 -1.065916 10 C s - 6 -1.052512 1 C s 47 1.020550 10 C py - 7 -0.852372 1 C px 30 -0.709276 6 C s - 8 -0.654459 1 C py 16 -0.596977 2 C px - 48 -0.339071 10 C pz 31 0.319236 6 C px + 20 0.938846 3 H s 22 -0.934725 4 H s + 39 0.935958 9 H s 50 -0.938993 11 H s + 9 0.831672 1 C pz 48 0.825938 10 C pz + 47 0.497967 10 C py 8 0.492816 1 C py + 18 -0.489238 2 C pz 17 -0.283147 2 C py - Vector 27 Occ=0.000000D+00 E= 3.434942D-01 - MO Center= 2.0D-01, -8.5D-02, 4.6D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.035137D-01 + MO Center= -9.3D-01, 3.6D-01, -4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.935547 2 C py 7 1.287120 1 C px - 32 -1.227283 6 C py 47 1.215338 10 C py - 16 1.172216 2 C px 45 -1.115466 10 C s - 6 1.103805 1 C s 35 -1.102516 7 H s - 37 1.101162 8 H s 31 -0.736805 6 C px + 20 0.995183 3 H s 50 0.994518 11 H s + 22 -0.987892 4 H s 39 -0.987810 9 H s + 9 0.799443 1 C pz 48 -0.794146 10 C pz + 47 -0.479912 10 C py 8 0.475465 1 C py + 5 0.207945 1 C pz 44 -0.205644 10 C pz - Vector 28 Occ=0.000000D+00 E= 4.355509D-01 - MO Center= 1.0D+00, -5.2D-01, 2.7D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353638D-01 + MO Center= 2.4D-01, -2.0D-01, 1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.830521 6 C s 16 2.616354 2 C px - 31 2.461527 6 C px 15 2.329076 2 C s - 17 -1.376423 2 C py 32 -1.290582 6 C py - 8 0.897341 1 C py 46 -0.787375 10 C px - 18 0.732366 2 C pz 33 0.687614 6 C pz + 24 1.051463 5 H s 52 -1.052040 12 H s + 46 0.874638 10 C px 35 -0.748166 7 H s + 37 0.748673 8 H s 8 0.577439 1 C py + 7 -0.556378 1 C px 22 -0.496085 4 H s + 39 0.497001 9 H s 32 -0.489923 6 C py - Vector 29 Occ=0.000000D+00 E= 6.483998D-01 - MO Center= -4.7D-01, 2.5D-01, -1.4D-01, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.483241D-01 + MO Center= -2.3D-01, 2.3D-02, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.647425 1 C py 46 -0.630518 10 C px - 4 -0.501944 1 C py 42 0.468034 10 C px - 23 0.361295 5 H s 51 0.358941 12 H s - 27 -0.301980 6 C px 47 -0.276311 10 C py - 15 -0.260072 2 C s 43 0.247814 10 C py + 15 2.835413 2 C s 6 -1.078544 1 C s + 45 -1.077383 10 C s 47 0.938659 10 C py + 7 -0.887397 1 C px 30 -0.701351 6 C s + 8 -0.612064 1 C py 16 -0.583928 2 C px + 48 -0.520763 10 C pz 31 0.299036 6 C px + + Vector 27 Occ=0.000000D+00 E= 3.446279D-01 + MO Center= 2.5D-01, -2.1D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.808494 2 C py 7 1.301726 1 C px + 16 1.264516 2 C px 32 -1.139409 6 C py + 6 1.121417 1 C s 45 -1.120353 10 C s + 35 -1.104999 7 H s 37 1.105116 8 H s + 47 1.107715 10 C py 18 -0.801681 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.362846D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.846105 6 C s 16 -2.522325 2 C px + 31 -2.367711 6 C px 15 -2.336195 2 C s + 18 -1.262223 2 C pz 17 1.204083 2 C py + 33 -1.185148 6 C pz 32 1.130598 6 C py + 8 -0.830050 1 C py 46 0.809460 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.484390D-01 + MO Center= -3.7D-01, 9.4D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.636728 10 C px 8 0.585229 1 C py + 42 0.473935 10 C px 4 -0.457572 1 C py + 23 0.361081 5 H s 51 0.361296 12 H s + 9 -0.357419 1 C pz 27 -0.286456 6 C px + 5 0.268485 1 C pz 15 -0.265497 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.927735D-01 + MO Center= -3.8D-03, -8.1D-02, -6.8D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.879922 1 C px 47 0.666042 10 C py + 32 -0.607593 6 C py 3 -0.551225 1 C px + 48 -0.469327 10 C pz 43 -0.440293 10 C py + 31 -0.428197 6 C px 17 0.395447 2 C py + 46 -0.378317 10 C px 34 -0.311955 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.019474D-01 + MO Center= 3.5D-01, -2.5D-01, 1.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.528566 6 C pz 48 0.506307 10 C pz + 9 0.498624 1 C pz 33 0.480051 6 C pz + 14 -0.477566 2 C pz 28 -0.318752 6 C py + 8 0.295613 1 C py 32 0.293328 6 C py + 47 0.287546 10 C py 13 -0.284661 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.100718D-01 + MO Center= -1.2D-01, -2.7D-02, -6.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.900326 2 C px 47 -0.852796 10 C py + 7 0.797896 1 C px 15 -0.724823 2 C s + 3 -0.583663 1 C px 8 0.563233 1 C py + 43 0.547500 10 C py 30 -0.519013 6 C s + 48 0.463304 10 C pz 18 0.450550 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.683283D-01 + MO Center= -3.5D-01, 8.2D-02, -1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883613 1 C pz 48 -0.883864 10 C pz + 8 0.523966 1 C py 47 -0.524012 10 C py + 5 -0.516199 1 C pz 44 0.516045 10 C pz + 21 -0.322035 4 H s 38 -0.321782 9 H s + 19 0.319449 3 H s 49 0.319975 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.128533D-01 + MO Center= 7.2D-01, -4.3D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.834501 6 C pz 29 -0.726019 6 C pz + 18 -0.500216 2 C pz 32 0.496691 6 C py + 28 -0.431579 6 C py 14 0.418783 2 C pz + 17 -0.295853 2 C py 13 0.248529 2 C py + 19 -0.242760 3 H s 21 0.242927 4 H s + + Vector 35 Occ=0.000000D+00 E= 8.421271D-01 + MO Center= -3.9D-02, -6.7D-02, -2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.035851 2 C py 47 0.790938 10 C py + 7 0.756011 1 C px 16 0.721018 2 C px + 13 -0.603262 2 C py 8 0.502520 1 C py + 18 -0.453904 2 C pz 48 -0.442447 10 C pz + 12 -0.419204 2 C px 23 0.397080 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.484607D-01 + MO Center= 1.3D+00, -7.1D-01, 6.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.658668 6 C px 34 -0.649179 7 H s + 36 -0.649696 8 H s 30 0.526783 6 C s + 27 -0.468132 6 C px 12 -0.383914 2 C px + 7 0.333774 1 C px 33 0.328797 6 C pz + 32 -0.313909 6 C py 46 0.298141 10 C px + + Vector 37 Occ=0.000000D+00 E= 9.013601D-01 + MO Center= -1.1D-01, -3.3D-02, -5.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.800937 2 C px 30 -1.464499 6 C s + 46 -1.179426 10 C px 18 0.896994 2 C pz + 17 -0.860595 2 C py 8 0.847716 1 C py + 6 0.794228 1 C s 45 0.793678 10 C s + 9 -0.625954 1 C pz 24 0.606615 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.302000D-01 + MO Center= -1.3D-01, -2.1D-02, -7.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.250732 1 C pz 18 -1.247412 2 C pz + 48 1.244816 10 C pz 47 0.743493 10 C py + 8 0.736133 1 C py 17 -0.726090 2 C py + 14 0.563095 2 C pz 20 0.550455 3 H s + 22 -0.550007 4 H s 39 0.551555 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.714047D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.969448 2 C px 30 -0.770945 6 C s + 46 -0.515490 10 C px 19 0.490019 3 H s + 21 0.490025 4 H s 38 0.490330 9 H s + 49 0.489988 11 H s 18 0.484879 2 C pz + 17 -0.462752 2 C py 8 0.451147 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939574D-01 + MO Center= 9.9D-02, -1.3D-01, 4.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324846 10 C px 17 -1.056295 2 C py + 8 0.937827 1 C py 24 0.772792 5 H s + 52 -0.772580 12 H s 16 -0.733591 2 C px + 6 -0.702175 1 C s 9 -0.700696 1 C pz + 45 0.702015 10 C s 7 -0.693676 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.043806D+00 + MO Center= -7.3D-01, 2.7D-01, -3.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.673643 2 C pz 20 0.656773 3 H s + 50 -0.657495 11 H s 22 -0.635778 4 H s + 39 0.635268 9 H s 19 -0.566635 3 H s + 49 0.567113 11 H s 21 0.564210 4 H s + 38 -0.563979 9 H s 14 -0.380977 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052908D+00 + MO Center= 9.5D-01, -5.4D-01, 4.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.448196 6 C py 35 1.313486 7 H s + 37 -1.312877 8 H s 31 1.004002 6 C px + 46 -0.760021 10 C px 28 -0.720843 6 C py + 33 -0.626168 6 C pz 8 -0.538436 1 C py + 27 -0.501553 6 C px 24 -0.494074 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.076640D+00 + MO Center= -1.0D+00, 4.0D-01, -5.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.960047 3 H s 22 -0.960307 4 H s + 39 -0.958571 9 H s 50 0.961526 11 H s + 9 0.592964 1 C pz 21 0.587118 4 H s + 48 -0.586152 10 C pz 19 -0.582918 3 H s + 38 0.584981 9 H s 49 -0.584854 11 H s + + Vector 44 Occ=0.000000D+00 E= 1.085507D+00 + MO Center= -7.4D-02, -5.0D-02, -4.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.763551 5 H s 51 -0.763864 12 H s + 24 -0.571546 5 H s 32 -0.569949 6 C py + 52 0.571706 12 H s 17 -0.524776 2 C py + 46 0.442245 10 C px 31 -0.397859 6 C px + 16 -0.367880 2 C px 7 -0.364613 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.109869D+00 + MO Center= 3.0D-01, -2.3D-01, 1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.943012 5 H s 52 0.942085 12 H s + 23 -0.764110 5 H s 51 -0.763568 12 H s + 31 0.644548 6 C px 35 -0.623514 7 H s + 37 -0.624072 8 H s 27 -0.404295 6 C px + 30 0.404401 6 C s 33 0.322159 6 C pz + + Vector 46 Occ=0.000000D+00 E= 1.142873D+00 + MO Center= -6.7D-01, 2.4D-01, -3.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.821866 5 H s 52 -0.823496 12 H s + 8 0.807149 1 C py 47 0.724822 10 C py + 46 0.618332 10 C px 6 -0.541497 1 C s + 45 0.541647 10 C s 19 -0.481227 3 H s + 49 0.480705 11 H s 21 -0.477337 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167065D+00 + MO Center= 2.7D-01, -2.1D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.732230 2 C px 30 -1.651975 6 C s + 31 1.390114 6 C px 18 1.367255 2 C pz + 17 -1.304289 2 C py 35 -0.730389 7 H s + 37 -0.730882 8 H s 15 0.721785 2 C s + 33 0.695756 6 C pz 6 0.667339 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.422946D+00 + MO Center= 4.8D-01, -3.1D-01, 2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.277453 6 C s 26 -1.249068 6 C s + 11 -0.929988 2 C s 15 0.902734 2 C s + 16 -0.769055 2 C px 35 -0.608399 7 H s + 37 -0.608779 8 H s 2 -0.542066 1 C s + 41 -0.541948 10 C s 6 0.515830 1 C s + + Vector 49 Occ=0.000000D+00 E= 1.516005D+00 + MO Center= 6.6D-01, -4.0D-01, 3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.103036 2 C py 16 2.167967 2 C px + 32 -2.164002 6 C py 31 -1.511976 6 C px + 6 1.378647 1 C s 18 -1.372529 2 C pz + 45 -1.377536 10 C s 33 0.957068 6 C pz + 7 0.866670 1 C px 35 -0.731092 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743551D+00 + MO Center= 4.3D-01, -2.9D-01, 2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.750131 6 C s 6 -1.885305 1 C s + 45 -1.886232 10 C s 15 -1.828805 2 C s + 16 -1.640241 2 C px 26 -1.316057 6 C s + 31 -0.980160 6 C px 2 0.937094 1 C s + 41 0.937209 10 C s 18 -0.821311 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912755D+00 + MO Center= 3.0D-02, -9.9D-02, 1.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.921735 2 C s 6 -2.694087 1 C s + 45 -2.693916 10 C s 30 -2.155948 6 C s + 11 -1.618568 2 C s 2 0.963071 1 C s + 41 0.962881 10 C s 7 -0.613205 1 C px + 31 0.572429 6 C px 24 0.496825 5 H s + + Vector 52 Occ=0.000000D+00 E= 2.030632D+00 + MO Center= -5.0D-01, 1.6D-01, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.050221 1 C s 45 -4.049872 10 C s + 17 2.251396 2 C py 16 1.574447 2 C px + 2 -1.489445 1 C s 41 1.489448 10 C s + 18 -0.997798 2 C pz 32 -0.859889 6 C py + 7 0.752068 1 C px 47 0.726885 10 C py center of mass -------------- - x = 0.02453613 y = 0.01084806 z = -0.00694558 + x = 0.16682886 y = -0.23975465 z = 0.07594260 moments of inertia (a.u.) ------------------ - 214.695807612154 -13.013269353698 -13.365326059996 - -13.013269353698 224.215987798252 57.534372040373 - -13.365326059996 57.534372040373 374.022315435112 + 217.658422186942 -23.464735940202 -24.143939594521 + -23.464735940202 251.092304546285 79.673040227327 + -24.143939594521 79.673040227327 340.996471407703 Multipole analysis of the density --------------------------------- @@ -98709,19 +171733,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.169142 0.143380 0.143380 -0.455902 - 1 0 1 0 0.087918 -0.455420 -0.455420 0.998757 - 1 0 0 1 -0.046865 0.261081 0.261081 -0.569028 + 1 1 0 0 -0.162114 -2.157192 -2.157192 4.152270 + 1 0 1 0 0.077522 3.591604 3.591604 -7.105685 + 1 0 0 1 -0.081079 -0.958857 -0.958857 1.836636 - 2 2 0 0 -19.041629 -71.696393 -71.696393 124.351156 - 2 1 1 0 0.166636 -4.494643 -4.494643 9.155922 - 2 1 0 1 0.130121 -3.954898 -3.954898 8.039916 - 2 0 2 0 -19.102081 -69.321445 -69.321445 119.540810 - 2 0 1 1 -0.603410 17.881812 17.881812 -36.367035 - 2 0 0 2 -20.690378 -22.619159 -22.619159 24.547940 + 2 2 0 0 -19.121124 -70.617563 -70.617563 122.114001 + 2 1 1 0 0.317691 -7.211125 -7.211125 14.739942 + 2 1 0 1 0.212210 -7.308308 -7.308308 14.828825 + 2 0 2 0 -19.430204 -61.250961 -61.250961 103.071719 + 2 0 1 1 -0.810969 24.957690 24.957690 -50.726349 + 2 0 0 2 -20.359811 -32.364378 -32.364378 44.368945 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -98742,1632 +171827,192 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.349236 -1.400374 0.244156 -0.000251 -0.000674 0.000257 - 2 C 0.196309 -0.079349 0.041024 -0.000367 0.000484 -0.000196 - 3 H -3.296699 -1.444123 -1.607510 -0.000847 -0.000242 -0.001499 - 4 H -3.596114 -0.372781 1.554513 -0.000955 0.000784 0.001121 - 5 H -2.141948 -3.346483 0.921364 -0.000182 -0.001282 0.000311 - 6 C 2.366673 -1.218799 0.647818 0.000358 -0.000437 0.000189 - 7 H 2.412427 -3.161030 1.319636 -0.000146 -0.001356 0.000460 - 8 H 4.175849 -0.250414 0.494601 0.001944 0.001061 -0.000180 - 9 H -0.758703 2.705785 -2.797895 -0.000656 -0.000138 -0.001508 - 10 C 0.094505 2.631597 -0.902074 0.000150 -0.000201 0.000066 - 11 H -1.086317 3.794212 0.355487 -0.000844 0.000922 0.001059 - 12 H 1.986104 3.475134 -0.994770 0.001796 0.001081 -0.000079 + 1 C -2.237246 -1.577769 0.351140 0.000080 -0.000023 0.000064 + 2 C 0.331019 -0.318170 0.158068 -0.000173 0.000059 -0.000068 + 3 H -2.989890 -1.984440 -1.540529 -0.000084 -0.000005 -0.000186 + 4 H -3.592016 -0.320153 1.296244 -0.000107 0.000118 0.000077 + 5 H -2.131222 -3.348948 1.412856 0.000016 -0.000132 0.000062 + 6 C 2.405506 -1.308632 1.196363 0.000200 -0.000071 0.000091 + 7 H 2.351803 -3.077505 2.235362 0.000008 -0.000141 0.000085 + 8 H 4.232197 -0.386270 1.044754 0.000080 0.000042 -0.000006 + 9 H -0.283862 1.849998 -3.249309 -0.000071 -0.000024 -0.000192 + 10 C 0.368865 2.149652 -1.301319 0.000117 0.000019 0.000008 + 11 H -0.912828 3.529237 -0.427211 -0.000129 0.000118 0.000055 + 12 H 2.269231 2.961906 -1.361044 0.000064 0.000039 0.000011 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 10 - neb: final energy -156.37318706516635 - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 1 -2.4571746741435248 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.4510877283072574 - i,c1(i)= 38 -1.2422620583272985 - i,c1(i)= 39 0.26818890272914780 - i,c1(i)= 40 -1.0332137020481700E-002 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.4510877283072574 - i,c1(i)= 38 -1.2422620583272985 - i,c1(i)= 39 0.26818890272914780 - i,c1(i)= 40 -1.0332137020481700E-002 - i,c1(i)= 41 0.25430938487264976 - i,c1(i)= 42 0.15110981062635831 - i,c1(i)= 37 -2.4510877283072574 - i,c1(i)= 38 -1.2422620583272985 - i,c1(i)= 41 0.25430938487264976 - i,c1(i)= 42 0.15110981062635831 - i,c1(i)= 43 -2.7467238836241838 - i,c1(i)= 44 -2.2656621148904250 - i,c1(i)= 45 -1.5210614785647876 - i,c1(i)= 46 -4.0693290161402906 - i,c1(i)= 47 5.6968466422540080E-004 - i,c1(i)= 39 0.26818890272914780 - i,c1(i)= 40 -1.0332137020481700E-002 - i,c1(i)= 41 0.25430938487264976 - i,c1(i)= 42 0.15110981062635831 - i,c1(i)= 43 -2.7467238836241838 - i,c1(i)= 43 -2.7467238836241838 - i,c1(i)= 44 -2.2656621148904250 - i,c1(i)= 45 -1.5210614785647876 - i,c1(i)= 46 -4.0693290161402906 - i,c1(i)= 47 5.6968466422540080E-004 - i,c1(i)= 48 0.58055093266416646 - i,c1(i)= 49 -2.3785730877751736 - i,c1(i)= 50 -2.6745736841945016 - i,c1(i)= 51 1.7687939464711946 - i,c1(i)= 52 2.3255340197542327 - i,c1(i)= 44 -2.2656621148904250 - i,c1(i)= 45 -1.5210614785647876 - i,c1(i)= 46 -4.0693290161402906 - i,c1(i)= 47 5.6968466422540080E-004 - i,c1(i)= 48 0.58055093266416646 - i,c1(i)= 48 0.58055093266416646 - i,c1(i)= 49 -2.3785730877751736 - i,c1(i)= 50 -2.6745736841945016 - i,c1(i)= 51 1.7687939464711946 - i,c1(i)= 52 2.3255340197542327 - i,c1(i)= 53 -1.3404340476956267 - i,c1(i)= 54 -0.20379779983691387 - i,c1(i)= 55 2.4574028284021168 - i,c1(i)= 56 -2.8471366192937069 - i,c1(i)= 57 1.2122096639196853 - i,c1(i)= 49 -2.3785730877751736 - i,c1(i)= 50 -2.6745736841945016 - i,c1(i)= 51 1.7687939464711946 - i,c1(i)= 53 -1.3404340476956267 - i,c1(i)= 54 -0.20379779983691387 - i,c1(i)= 55 2.4574028284021168 - i,c1(i)= 56 -2.8471366192937069 - i,c1(i)= 57 1.2122096639196853 - i,c1(i)= 58 4.0601212848582646 - i,c1(i)= 58 4.0601212848582646 - i,c1(i)= 59 -0.21602063406125832 - i,c1(i)= 60 -0.14194778598171096 - i,c1(i)= 61 2.1493050406436227 - i,c1(i)= 52 2.3255340197542327 - i,c1(i)= 53 -1.3404340476956267 - i,c1(i)= 54 -0.20379779983691387 - i,c1(i)= 55 2.4574028284021168 - i,c1(i)= 56 -2.8471366192937069 - i,c1(i)= 62 -2.2086636161369948 - i,c1(i)= 63 -2.0784587535392425 - i,c1(i)= 64 0.11228694554200749 - i,c1(i)= 57 1.2122096639196853 - i,c1(i)= 58 4.0601212848582646 - i,c1(i)= 59 -0.21602063406125832 - i,c1(i)= 60 -0.14194778598171096 - i,c1(i)= 61 2.1493050406436227 - i,c1(i)= 62 -2.2086636161369948 - i,c1(i)= 63 -2.0784587535392425 - i,c1(i)= 65 2.7668327590854975 - i,c1(i)= 66 3.4528315675106842E-002 - i,c1(i)= 67 -1.5632953849763622 - i,c1(i)= 68 3.9437375921457973 - i,c1(i)= 59 -0.21602063406125832 - i,c1(i)= 60 -0.14194778598171096 - i,c1(i)= 61 2.1493050406436227 - i,c1(i)= 62 -2.2086636161369948 - i,c1(i)= 64 0.11228694554200749 - i,c1(i)= 65 2.7668327590854975 - i,c1(i)= 66 3.4528315675106842E-002 - i,c1(i)= 67 -1.5632953849763622 - i,c1(i)= 68 3.9437375921457973 - i,c1(i)= 69 0.11794887444861341 - i,c1(i)= 70 1.9304238347417271 - i,c1(i)= 71 3.6884080693319885 - i,c1(i)= 63 -2.0784587535392425 - i,c1(i)= 64 0.11228694554200749 - i,c1(i)= 69 0.11794887444861341 - i,c1(i)= 70 1.9304238347417271 - i,c1(i)= 72 -0.23137126737390204 - i,c1(i)= 73 -2.4472485246167839 - i,c1(i)= 74 -1.2788887311806958 - i,c1(i)= 75 0.30167543140924286 - i,c1(i)= 76 -3.2265522209770844E-002 - i,c1(i)= 65 2.7668327590854975 - i,c1(i)= 66 3.4528315675106842E-002 - i,c1(i)= 67 -1.5632953849763622 - i,c1(i)= 68 3.9437375921457973 - i,c1(i)= 69 0.11794887444861341 - i,c1(i)= 71 3.6884080693319885 - i,c1(i)= 72 -0.23137126737390204 - i,c1(i)= 73 -2.4472485246167839 - i,c1(i)= 74 -1.2788887311806958 - i,c1(i)= 75 0.30167543140924286 - i,c1(i)= 77 0.26940802516509144 - i,c1(i)= 78 0.30342850674293426 - i,c1(i)= 79 -2.7742957142711400 - i,c1(i)= 80 -2.1173170698892285 - i,c1(i)= 81 -1.5855019980660585 - i,c1(i)= 70 1.9304238347417271 - i,c1(i)= 71 3.6884080693319885 - i,c1(i)= 72 -0.23137126737390204 - i,c1(i)= 73 -2.4472485246167839 - i,c1(i)= 74 -1.2788887311806958 - i,c1(i)= 76 -3.2265522209770844E-002 - i,c1(i)= 77 0.26940802516509144 - i,c1(i)= 78 0.30342850674293426 - i,c1(i)= 79 -2.7742957142711400 - i,c1(i)= 80 -2.1173170698892285 - i,c1(i)= 82 -4.0619002294741851 - i,c1(i)= 83 -8.5761156470534131E-002 - i,c1(i)= 84 0.76425908835829603 - i,c1(i)= 85 -2.3296459253041477 - i,c1(i)= 75 0.30167543140924286 - i,c1(i)= 76 -3.2265522209770844E-002 - i,c1(i)= 77 0.26940802516509144 - i,c1(i)= 81 -1.5855019980660585 - i,c1(i)= 82 -4.0619002294741851 - i,c1(i)= 83 -8.5761156470534131E-002 - i,c1(i)= 84 0.76425908835829603 - i,c1(i)= 86 -2.8730013016741704 - i,c1(i)= 87 1.6273050199249437 - i,c1(i)= 88 2.3036595167466816 - i,c1(i)= 78 0.30342850674293426 - i,c1(i)= 79 -2.7742957142711400 - i,c1(i)= 80 -2.1173170698892285 - i,c1(i)= 85 -2.3296459253041477 - i,c1(i)= 86 -2.8730013016741704 - i,c1(i)= 87 1.6273050199249437 - i,c1(i)= 89 -1.2827154368313045 - i,c1(i)= 90 -0.13658594273722388 - i,c1(i)= 91 2.3813337858481574 - i,c1(i)= 92 -2.9887265694878780 - i,c1(i)= 93 1.0354858092253258 - i,c1(i)= 81 -1.5855019980660585 - i,c1(i)= 82 -4.0619002294741851 - i,c1(i)= 83 -8.5761156470534131E-002 - i,c1(i)= 84 0.76425908835829603 - i,c1(i)= 88 2.3036595167466816 - i,c1(i)= 89 -1.2827154368313045 - i,c1(i)= 90 -0.13658594273722388 - i,c1(i)= 91 2.3813337858481574 - i,c1(i)= 92 -2.9887265694878780 - i,c1(i)= 94 4.0588977872434135 - i,c1(i)= 95 -0.21769065687827996 - i,c1(i)= 96 0.10467768799569173 - i,c1(i)= 97 2.0430524052206072 - i,c1(i)= 85 -2.3296459253041477 - i,c1(i)= 86 -2.8730013016741704 - i,c1(i)= 87 1.6273050199249437 - i,c1(i)= 88 2.3036595167466816 - i,c1(i)= 93 1.0354858092253258 - i,c1(i)= 94 4.0588977872434135 - i,c1(i)= 95 -0.21769065687827996 - i,c1(i)= 96 0.10467768799569173 - i,c1(i)= 98 -1.7224046661292245 - i,c1(i)= 99 -2.1413622476314478 - i,c1(i)= 100 0.11243270545348943 - i,c1(i)= 101 2.7670994393604080 - i,c1(i)= 102 3.3844555982218208E-002 - i,c1(i)= 89 -1.2827154368313045 - i,c1(i)= 90 -0.13658594273722388 - i,c1(i)= 91 2.3813337858481574 - i,c1(i)= 92 -2.9887265694878780 - i,c1(i)= 93 1.0354858092253258 - i,c1(i)= 97 2.0430524052206072 - i,c1(i)= 98 -1.7224046661292245 - i,c1(i)= 99 -2.1413622476314478 - i,c1(i)= 100 0.11243270545348943 - i,c1(i)= 101 2.7670994393604080 - i,c1(i)= 103 -1.5456839103735085 - i,c1(i)= 104 3.9656131867864777 - i,c1(i)= 105 4.8550481922625913E-002 - i,c1(i)= 94 4.0588977872434135 - i,c1(i)= 95 -0.21769065687827996 - i,c1(i)= 102 3.3844555982218208E-002 - i,c1(i)= 103 -1.5456839103735085 - i,c1(i)= 106 1.9603402057730943 - i,c1(i)= 107 3.6121916393903057 - i,c1(i)= 108 -0.31481543121227618 - i,c1(i)= 109 -2.4371268030004294 - i,c1(i)= 110 -1.2976300479320804 - i,c1(i)= 96 0.10467768799569173 - i,c1(i)= 97 2.0430524052206072 - i,c1(i)= 98 -1.7224046661292245 - i,c1(i)= 99 -2.1413622476314478 - i,c1(i)= 100 0.11243270545348943 - i,c1(i)= 104 3.9656131867864777 - i,c1(i)= 105 4.8550481922625913E-002 - i,c1(i)= 106 1.9603402057730943 - i,c1(i)= 107 3.6121916393903057 - i,c1(i)= 108 -0.31481543121227618 - i,c1(i)= 111 0.29966795677604113 - i,c1(i)= 112 -4.7965240194338968E-002 - i,c1(i)= 113 0.29710587773586228 - i,c1(i)= 114 0.39014945132469786 - i,c1(i)= 101 2.7670994393604080 - i,c1(i)= 102 3.3844555982218208E-002 - i,c1(i)= 103 -1.5456839103735085 - i,c1(i)= 109 -2.4371268030004294 - i,c1(i)= 110 -1.2976300479320804 - i,c1(i)= 111 0.29966795677604113 - i,c1(i)= 112 -4.7965240194338968E-002 - i,c1(i)= 115 -2.8749767201549576 - i,c1(i)= 116 -1.9612240881491971 - i,c1(i)= 117 -1.6392330495409786 - i,c1(i)= 118 -4.0032472300441038 - i,c1(i)= 104 3.9656131867864777 - i,c1(i)= 105 4.8550481922625913E-002 - i,c1(i)= 106 1.9603402057730943 - i,c1(i)= 107 3.6121916393903057 - i,c1(i)= 113 0.29710587773586228 - i,c1(i)= 114 0.39014945132469786 - i,c1(i)= 115 -2.8749767201549576 - i,c1(i)= 116 -1.9612240881491971 - i,c1(i)= 119 -0.14040193367458306 - i,c1(i)= 120 0.95427927851308270 - i,c1(i)= 108 -0.31481543121227618 - i,c1(i)= 109 -2.4371268030004294 - i,c1(i)= 117 -1.6392330495409786 - i,c1(i)= 118 -4.0032472300441038 - i,c1(i)= 119 -0.14040193367458306 - i,c1(i)= 120 0.95427927851308270 - i,c1(i)= 121 -2.2593260373254234 - i,c1(i)= 122 -3.0082554559399100 - i,c1(i)= 123 1.4652483495115849 - i,c1(i)= 121 -2.2593260373254234 - i,c1(i)= 122 -3.0082554559399100 - i,c1(i)= 123 1.4652483495115849 - i,c1(i)= 124 2.3091977469262885 - i,c1(i)= 125 -1.2245048847554045 - i,c1(i)= 110 -1.2976300479320804 - i,c1(i)= 111 0.29966795677604113 - i,c1(i)= 112 -4.7965240194338968E-002 - i,c1(i)= 113 0.29710587773586228 - i,c1(i)= 114 0.39014945132469786 - i,c1(i)= 126 -7.0654766496680149E-002 - i,c1(i)= 127 2.3474431875088797 - i,c1(i)= 124 2.3091977469262885 - i,c1(i)= 125 -1.2245048847554045 - i,c1(i)= 128 -3.0472748799093741 - i,c1(i)= 129 0.96145167745624593 - i,c1(i)= 130 4.0706541363061195 - i,c1(i)= 131 -0.20766673785241885 - i,c1(i)= 132 0.30790725984795153 - i,c1(i)= 133 1.7151348677755667 - i,c1(i)= 115 -2.8749767201549576 - i,c1(i)= 116 -1.9612240881491971 - i,c1(i)= 117 -1.6392330495409786 - i,c1(i)= 118 -4.0032472300441038 - i,c1(i)= 119 -0.14040193367458306 - i,c1(i)= 120 0.95427927851308270 - i,c1(i)= 121 -2.2593260373254234 - i,c1(i)= 126 -7.0654766496680149E-002 - i,c1(i)= 127 2.3474431875088797 - i,c1(i)= 128 -3.0472748799093741 - i,c1(i)= 129 0.96145167745624593 - i,c1(i)= 130 4.0706541363061195 - i,c1(i)= 131 -0.20766673785241885 - i,c1(i)= 132 0.30790725984795153 - i,c1(i)= 134 -0.94179436188978638 - i,c1(i)= 135 -2.0549842735511969 - i,c1(i)= 136 0.10213052972353359 - i,c1(i)= 122 -3.0082554559399100 - i,c1(i)= 123 1.4652483495115849 - i,c1(i)= 133 1.7151348677755667 - i,c1(i)= 134 -0.94179436188978638 - i,c1(i)= 137 2.7757589423551403 - i,c1(i)= 138 -3.1978443352477633E-002 - i,c1(i)= 139 -1.5456714804848020 - i,c1(i)= 140 3.9654507461469928 - i,c1(i)= 141 4.8458913906605727E-002 - i,c1(i)= 124 2.3091977469262885 - i,c1(i)= 125 -1.2245048847554045 - i,c1(i)= 126 -7.0654766496680149E-002 - i,c1(i)= 127 2.3474431875088797 - i,c1(i)= 128 -3.0472748799093741 - i,c1(i)= 135 -2.0549842735511969 - i,c1(i)= 136 0.10213052972353359 - i,c1(i)= 137 2.7757589423551403 - i,c1(i)= 138 -3.1978443352477633E-002 - i,c1(i)= 139 -1.5456714804848020 - i,c1(i)= 142 1.9680446678689043 - i,c1(i)= 143 3.6025568883172374 - i,c1(i)= 144 -0.35380325166166432 - i,c1(i)= 145 -2.4379203502979450 - i,c1(i)= 129 0.96145167745624593 - i,c1(i)= 130 4.0706541363061195 - i,c1(i)= 131 -0.20766673785241885 - i,c1(i)= 140 3.9654507461469928 - i,c1(i)= 141 4.8458913906605727E-002 - i,c1(i)= 142 1.9680446678689043 - i,c1(i)= 143 3.6025568883172374 - i,c1(i)= 146 -1.3042418976547907 - i,c1(i)= 147 0.29328018983285187 - i,c1(i)= 132 0.30790725984795153 - i,c1(i)= 133 1.7151348677755667 - i,c1(i)= 134 -0.94179436188978638 - i,c1(i)= 144 -0.35380325166166432 - i,c1(i)= 145 -2.4379203502979450 - i,c1(i)= 148 2.1840040944706100E-002 - i,c1(i)= 149 0.21596208027318339 - i,c1(i)= 150 0.26536786457806794 - i,c1(i)= 151 -2.9903209731571172 - i,c1(i)= 152 -1.9249262766777024 - i,c1(i)= 153 -1.6165013069146084 - i,c1(i)= 154 -3.9356644131561604 - i,c1(i)= 135 -2.0549842735511969 - i,c1(i)= 136 0.10213052972353359 - i,c1(i)= 137 2.7757589423551403 - i,c1(i)= 138 -3.1978443352477633E-002 - i,c1(i)= 139 -1.5456714804848020 - i,c1(i)= 146 -1.3042418976547907 - i,c1(i)= 147 0.29328018983285187 - i,c1(i)= 148 2.1840040944706100E-002 - i,c1(i)= 149 0.21596208027318339 - i,c1(i)= 150 0.26536786457806794 - i,c1(i)= 151 -2.9903209731571172 - i,c1(i)= 152 -1.9249262766777024 - i,c1(i)= 155 -0.10031103742409569 - i,c1(i)= 156 1.0334959053454824 - i,c1(i)= 157 -2.2609914614245401 - i,c1(i)= 158 -3.0064682726981271 - i,c1(i)= 140 3.9654507461469928 - i,c1(i)= 141 4.8458913906605727E-002 - i,c1(i)= 142 1.9680446678689043 - i,c1(i)= 143 3.6025568883172374 - i,c1(i)= 153 -1.6165013069146084 - i,c1(i)= 154 -3.9356644131561604 - i,c1(i)= 155 -0.10031103742409569 - i,c1(i)= 156 1.0334959053454824 - i,c1(i)= 159 1.4620800205111304 - i,c1(i)= 160 2.3723207109335189 - i,c1(i)= 144 -0.35380325166166432 - i,c1(i)= 145 -2.4379203502979450 - i,c1(i)= 157 -2.2609914614245401 - i,c1(i)= 158 -3.0064682726981271 - i,c1(i)= 161 -1.2818372320096767 - i,c1(i)= 162 0.11729445921460514 - i,c1(i)= 163 2.3891924028670757 - i,c1(i)= 164 -3.1288140521922116 - i,c1(i)= 165 1.1014664843687663 - i,c1(i)= 166 4.1171982128369029 - i,c1(i)= 146 -1.3042418976547907 - i,c1(i)= 147 0.29328018983285187 - i,c1(i)= 148 2.1840040944706100E-002 - i,c1(i)= 149 0.21596208027318339 - i,c1(i)= 150 0.26536786457806794 - i,c1(i)= 159 1.4620800205111304 - i,c1(i)= 160 2.3723207109335189 - i,c1(i)= 161 -1.2818372320096767 - i,c1(i)= 162 0.11729445921460514 - i,c1(i)= 163 2.3891924028670757 - i,c1(i)= 167 -0.20508781536813028 - i,c1(i)= 168 0.30194354202484291 - i,c1(i)= 151 -2.9903209731571172 - i,c1(i)= 152 -1.9249262766777024 - i,c1(i)= 164 -3.1288140521922116 - i,c1(i)= 165 1.1014664843687663 - i,c1(i)= 166 4.1171982128369029 - i,c1(i)= 169 1.1216833377232276 - i,c1(i)= 170 -0.17985269273748919 - i,c1(i)= 171 -2.0379689207190150 - i,c1(i)= 172 0.10075922339323824 - i,c1(i)= 173 2.7582501956765646 - i,c1(i)= 153 -1.6165013069146084 - i,c1(i)= 154 -3.9356644131561604 - i,c1(i)= 155 -0.10031103742409569 - i,c1(i)= 156 1.0334959053454824 - i,c1(i)= 157 -2.2609914614245401 - i,c1(i)= 167 -0.20508781536813028 - i,c1(i)= 168 0.30194354202484291 - i,c1(i)= 169 1.1216833377232276 - i,c1(i)= 170 -0.17985269273748919 - i,c1(i)= 171 -2.0379689207190150 - i,c1(i)= 174 -0.20993587435655378 - i,c1(i)= 175 -1.5504119969276022 - i,c1(i)= 176 3.8985491941855304 - i,c1(i)= 158 -3.0064682726981271 - i,c1(i)= 159 1.4620800205111304 - i,c1(i)= 172 0.10075922339323824 - i,c1(i)= 173 2.7582501956765646 - i,c1(i)= 177 6.3452041712917628E-002 - i,c1(i)= 178 1.9556997716227991 - i,c1(i)= 179 3.6408213381488963 - i,c1(i)= 180 -0.34319273221358293 - i,c1(i)= 181 -2.4307605462942456 - i,c1(i)= 182 -1.3164099170643999 - i,c1(i)= 160 2.3723207109335189 - i,c1(i)= 161 -1.2818372320096767 - i,c1(i)= 162 0.11729445921460514 - i,c1(i)= 163 2.3891924028670757 - i,c1(i)= 164 -3.1288140521922116 - i,c1(i)= 165 1.1014664843687663 - i,c1(i)= 174 -0.20993587435655378 - i,c1(i)= 175 -1.5504119969276022 - i,c1(i)= 176 3.8985491941855304 - i,c1(i)= 177 6.3452041712917628E-002 - i,c1(i)= 178 1.9556997716227991 - i,c1(i)= 179 3.6408213381488963 - i,c1(i)= 183 0.29513735097466420 - i,c1(i)= 184 0.14026777807065544 - i,c1(i)= 185 9.5749090777663484E-003 - i,c1(i)= 186 0.28944798861691495 - i,c1(i)= 166 4.1171982128369029 - i,c1(i)= 167 -0.20508781536813028 - i,c1(i)= 168 0.30194354202484291 - i,c1(i)= 180 -0.34319273221358293 - i,c1(i)= 181 -2.4307605462942456 - i,c1(i)= 182 -1.3164099170643999 - i,c1(i)= 183 0.29513735097466420 - i,c1(i)= 169 1.1216833377232276 - i,c1(i)= 170 -0.17985269273748919 - i,c1(i)= 184 0.14026777807065544 - i,c1(i)= 185 9.5749090777663484E-003 - i,c1(i)= 187 -3.0040713281442719 - i,c1(i)= 188 -1.8998531860147310 - i,c1(i)= 189 -1.6190210965393903 - i,c1(i)= 190 -3.9190297217952410 - i,c1(i)= 191 -7.5176660754496180E-002 - i,c1(i)= 192 1.0274716021597101 - i,c1(i)= 193 -2.2925531862875212 - i,c1(i)= 194 -3.0060601007967782 - i,c1(i)= 171 -2.0379689207190150 - i,c1(i)= 172 0.10075922339323824 - i,c1(i)= 173 2.7582501956765646 - i,c1(i)= 174 -0.20993587435655378 - i,c1(i)= 175 -1.5504119969276022 - i,c1(i)= 186 0.28944798861691495 - i,c1(i)= 187 -3.0040713281442719 - i,c1(i)= 188 -1.8998531860147310 - i,c1(i)= 189 -1.6190210965393903 - i,c1(i)= 190 -3.9190297217952410 - i,c1(i)= 191 -7.5176660754496180E-002 - i,c1(i)= 195 1.4647115634138661 - i,c1(i)= 196 2.3864418427316458 - i,c1(i)= 176 3.8985491941855304 - i,c1(i)= 177 6.3452041712917628E-002 - i,c1(i)= 178 1.9556997716227991 - i,c1(i)= 192 1.0274716021597101 - i,c1(i)= 193 -2.2925531862875212 - i,c1(i)= 197 -1.2830263967960609 - i,c1(i)= 198 0.40055455093467729 - i,c1(i)= 199 2.4496882467060010 - i,c1(i)= 200 -3.1674960460566659 - i,c1(i)= 201 1.1462602713917300 - i,c1(i)= 179 3.6408213381488963 - i,c1(i)= 180 -0.34319273221358293 - i,c1(i)= 181 -2.4307605462942456 - i,c1(i)= 182 -1.3164099170643999 - i,c1(i)= 194 -3.0060601007967782 - i,c1(i)= 195 1.4647115634138661 - i,c1(i)= 196 2.3864418427316458 - i,c1(i)= 197 -1.2830263967960609 - i,c1(i)= 198 0.40055455093467729 - i,c1(i)= 202 4.1174847949187896 - i,c1(i)= 203 -0.18050359555502402 - i,c1(i)= 204 0.23849000901784137 - i,c1(i)= 183 0.29513735097466420 - i,c1(i)= 184 0.14026777807065544 - i,c1(i)= 199 2.4496882467060010 - i,c1(i)= 200 -3.1674960460566659 - i,c1(i)= 201 1.1462602713917300 - i,c1(i)= 205 0.68989337322178590 - i,c1(i)= 206 0.58010242392760547 - i,c1(i)= 207 -2.1486861857238018 - i,c1(i)= 208 0.12884450951614981 - i,c1(i)= 209 2.6891421626697682 - i,c1(i)= 210 -0.47587779952832632 - i,c1(i)= 185 9.5749090777663484E-003 - i,c1(i)= 186 0.28944798861691495 - i,c1(i)= 187 -3.0040713281442719 - i,c1(i)= 188 -1.8998531860147310 - i,c1(i)= 189 -1.6190210965393903 - i,c1(i)= 190 -3.9190297217952410 - i,c1(i)= 202 4.1174847949187896 - i,c1(i)= 203 -0.18050359555502402 - i,c1(i)= 204 0.23849000901784137 - i,c1(i)= 205 0.68989337322178590 - i,c1(i)= 206 0.58010242392760547 - i,c1(i)= 207 -2.1486861857238018 - i,c1(i)= 191 -7.5176660754496180E-002 - i,c1(i)= 192 1.0274716021597101 - i,c1(i)= 208 0.12884450951614981 - i,c1(i)= 209 2.6891421626697682 - i,c1(i)= 211 -1.5464484792862854 - i,c1(i)= 212 3.8190065780261677 - i,c1(i)= 213 4.2402826182406352E-002 - i,c1(i)= 214 1.9260052563915757 - i,c1(i)= 215 3.6705783526899687 - i,c1(i)= 216 -0.28618192956111066 - i,c1(i)= 217 -2.4246465311358310 - i,c1(i)= 193 -2.2925531862875212 - i,c1(i)= 194 -3.0060601007967782 - i,c1(i)= 195 1.4647115634138661 - i,c1(i)= 196 2.3864418427316458 - i,c1(i)= 210 -0.47587779952832632 - i,c1(i)= 211 -1.5464484792862854 - i,c1(i)= 212 3.8190065780261677 - i,c1(i)= 213 4.2402826182406352E-002 - i,c1(i)= 214 1.9260052563915757 - i,c1(i)= 218 -1.3170927835813651 - i,c1(i)= 219 0.30214466772310805 - i,c1(i)= 220 0.16051668594522420 - i,c1(i)= 221 -6.4527524107213727E-002 - i,c1(i)= 222 0.44155964551592725 - i,c1(i)= 197 -1.2830263967960609 - i,c1(i)= 198 0.40055455093467729 - i,c1(i)= 199 2.4496882467060010 - i,c1(i)= 200 -3.1674960460566659 - i,c1(i)= 215 3.6705783526899687 - i,c1(i)= 216 -0.28618192956111066 - i,c1(i)= 217 -2.4246465311358310 - i,c1(i)= 218 -1.3170927835813651 - i,c1(i)= 223 -2.9728424238468407 - i,c1(i)= 224 -1.7904083311505028 - i,c1(i)= 201 1.1462602713917300 - i,c1(i)= 202 4.1174847949187896 - i,c1(i)= 203 -0.18050359555502402 - i,c1(i)= 219 0.30214466772310805 - i,c1(i)= 220 0.16051668594522420 - i,c1(i)= 221 -6.4527524107213727E-002 - i,c1(i)= 225 -1.6633757267855045 - i,c1(i)= 226 -3.9203097150485036 - i,c1(i)= 227 -7.2835591398497990E-002 - i,c1(i)= 228 1.0292620460541730 - i,c1(i)= 229 -2.3510167746643109 - i,c1(i)= 230 -3.0602537557305936 - i,c1(i)= 204 0.23849000901784137 - i,c1(i)= 205 0.68989337322178590 - i,c1(i)= 206 0.58010242392760547 - i,c1(i)= 207 -2.1486861857238018 - i,c1(i)= 208 0.12884450951614981 - i,c1(i)= 222 0.44155964551592725 - i,c1(i)= 223 -2.9728424238468407 - i,c1(i)= 224 -1.7904083311505028 - i,c1(i)= 225 -1.6633757267855045 - i,c1(i)= 226 -3.9203097150485036 - i,c1(i)= 227 -7.2835591398497990E-002 - i,c1(i)= 228 1.0292620460541730 - i,c1(i)= 229 -2.3510167746643109 - i,c1(i)= 231 1.3872274122856769 - i,c1(i)= 232 2.3804545979063172 - i,c1(i)= 233 -1.2503033443708389 - i,c1(i)= 234 0.57887924599480356 - i,c1(i)= 235 2.5104364597899029 - i,c1(i)= 209 2.6891421626697682 - i,c1(i)= 210 -0.47587779952832632 - i,c1(i)= 211 -1.5464484792862854 - i,c1(i)= 212 3.8190065780261677 - i,c1(i)= 213 4.2402826182406352E-002 - i,c1(i)= 236 -3.2001238272911761 - i,c1(i)= 237 1.1497893009835716 - i,c1(i)= 230 -3.0602537557305936 - i,c1(i)= 231 1.3872274122856769 - i,c1(i)= 232 2.3804545979063172 - i,c1(i)= 233 -1.2503033443708389 - i,c1(i)= 234 0.57887924599480356 - i,c1(i)= 238 4.0980328951394593 - i,c1(i)= 239 -0.15849251345313520 - i,c1(i)= 240 0.22147395964867256 - i,c1(i)= 241 0.35955196302654219 - i,c1(i)= 214 1.9260052563915757 - i,c1(i)= 215 3.6705783526899687 - i,c1(i)= 216 -0.28618192956111066 - i,c1(i)= 217 -2.4246465311358310 - i,c1(i)= 218 -1.3170927835813651 - i,c1(i)= 235 2.5104364597899029 - i,c1(i)= 236 -3.2001238272911761 - i,c1(i)= 237 1.1497893009835716 - i,c1(i)= 238 4.0980328951394593 - i,c1(i)= 242 1.4490290145261668 - i,c1(i)= 243 -2.4128873238065514 - i,c1(i)= 244 0.17351097300959789 - i,c1(i)= 245 2.5630996143800626 - i,c1(i)= 219 0.30214466772310805 - i,c1(i)= 220 0.16051668594522420 - i,c1(i)= 221 -6.4527524107213727E-002 - i,c1(i)= 222 0.44155964551592725 - i,c1(i)= 239 -0.15849251345313520 - i,c1(i)= 240 0.22147395964867256 - i,c1(i)= 241 0.35955196302654219 - i,c1(i)= 242 1.4490290145261668 - i,c1(i)= 246 -0.64263113067460109 - i,c1(i)= 247 -1.4760085567223402 - i,c1(i)= 248 3.7147722998366675 - i,c1(i)= 249 -6.3557630531316175E-002 - i,c1(i)= 223 -2.9728424238468407 - i,c1(i)= 224 -1.7904083311505028 - i,c1(i)= 225 -1.6633757267855045 - i,c1(i)= 243 -2.4128873238065514 - i,c1(i)= 244 0.17351097300959789 - i,c1(i)= 245 2.5630996143800626 - i,c1(i)= 246 -0.64263113067460109 - i,c1(i)= 250 1.9038761778428694 - i,c1(i)= 251 3.6356721971893609 - i,c1(i)= 252 -0.27436020650400400 - i,c1(i)= 226 -3.9203097150485036 - i,c1(i)= 227 -7.2835591398497990E-002 - i,c1(i)= 228 1.0292620460541730 - i,c1(i)= 247 -1.4760085567223402 - i,c1(i)= 248 3.7147722998366675 - i,c1(i)= 253 -2.4166275051182073 - i,c1(i)= 254 -1.3316970423106733 - i,c1(i)= 255 0.30337715383985336 - i,c1(i)= 256 0.15969934487034962 - i,c1(i)= 257 -5.6963475838745017E-002 - i,c1(i)= 258 0.34651847614104497 - i,c1(i)= 229 -2.3510167746643109 - i,c1(i)= 230 -3.0602537557305936 - i,c1(i)= 231 1.3872274122856769 - i,c1(i)= 232 2.3804545979063172 - i,c1(i)= 233 -1.2503033443708389 - i,c1(i)= 249 -6.3557630531316175E-002 - i,c1(i)= 250 1.9038761778428694 - i,c1(i)= 251 3.6356721971893609 - i,c1(i)= 252 -0.27436020650400400 - i,c1(i)= 253 -2.4166275051182073 - i,c1(i)= 254 -1.3316970423106733 - i,c1(i)= 259 -3.0570470534447751 - i,c1(i)= 260 -1.6212275686376385 - i,c1(i)= 261 -1.6677171514793783 - i,c1(i)= 234 0.57887924599480356 - i,c1(i)= 235 2.5104364597899029 - i,c1(i)= 236 -3.2001238272911761 - i,c1(i)= 255 0.30337715383985336 - i,c1(i)= 256 0.15969934487034962 - i,c1(i)= 257 -5.6963475838745017E-002 - i,c1(i)= 262 -3.8670885810305871 - i,c1(i)= 263 -0.15371416193295834 - i,c1(i)= 264 1.2123524004002759 - i,c1(i)= 265 -2.3215060736908026 - i,c1(i)= 266 -3.1746601635683760 - i,c1(i)= 237 1.1497893009835716 - i,c1(i)= 238 4.0980328951394593 - i,c1(i)= 239 -0.15849251345313520 - i,c1(i)= 240 0.22147395964867256 - i,c1(i)= 258 0.34651847614104497 - i,c1(i)= 259 -3.0570470534447751 - i,c1(i)= 260 -1.6212275686376385 - i,c1(i)= 261 -1.6677171514793783 - i,c1(i)= 262 -3.8670885810305871 - i,c1(i)= 267 1.2234637763316307 - i,c1(i)= 268 2.3731258171590714 - i,c1(i)= 241 0.35955196302654219 - i,c1(i)= 242 1.4490290145261668 - i,c1(i)= 263 -0.15371416193295834 - i,c1(i)= 264 1.2123524004002759 - i,c1(i)= 269 -1.2210286307464553 - i,c1(i)= 270 0.64055696100128956 - i,c1(i)= 271 2.5100093031679247 - i,c1(i)= 272 -3.2004981527055194 - i,c1(i)= 273 1.1498730313083048 - i,c1(i)= 243 -2.4128873238065514 - i,c1(i)= 244 0.17351097300959789 - i,c1(i)= 245 2.5630996143800626 - i,c1(i)= 246 -0.64263113067460109 - i,c1(i)= 247 -1.4760085567223402 - i,c1(i)= 265 -2.3215060736908026 - i,c1(i)= 266 -3.1746601635683760 - i,c1(i)= 267 1.2234637763316307 - i,c1(i)= 268 2.3731258171590714 - i,c1(i)= 269 -1.2210286307464553 - i,c1(i)= 274 4.1023766920455635 - i,c1(i)= 275 -0.16278620080049755 - i,c1(i)= 276 0.25523486421133279 - i,c1(i)= 248 3.7147722998366675 - i,c1(i)= 249 -6.3557630531316175E-002 - i,c1(i)= 270 0.64055696100128956 - i,c1(i)= 271 2.5100093031679247 - i,c1(i)= 272 -3.2004981527055194 - i,c1(i)= 277 -0.10434749896502157 - i,c1(i)= 278 2.0943859277095798 - i,c1(i)= 279 -2.7452780515204820 - i,c1(i)= 280 0.14157916319219827 - i,c1(i)= 281 2.5676250287853222 - i,c1(i)= 282 -0.74180649958035971 - i,c1(i)= 250 1.9038761778428694 - i,c1(i)= 251 3.6356721971893609 - i,c1(i)= 252 -0.27436020650400400 - i,c1(i)= 253 -2.4166275051182073 - i,c1(i)= 254 -1.3316970423106733 - i,c1(i)= 255 0.30337715383985336 - i,c1(i)= 273 1.1498730313083048 - i,c1(i)= 274 4.1023766920455635 - i,c1(i)= 275 -0.16278620080049755 - i,c1(i)= 276 0.25523486421133279 - i,c1(i)= 277 -0.10434749896502157 - i,c1(i)= 278 2.0943859277095798 - i,c1(i)= 283 -1.4080777292435953 - i,c1(i)= 284 3.7319821140013683 - i,c1(i)= 285 -1.3609153733605711E-002 - i,c1(i)= 256 0.15969934487034962 - i,c1(i)= 257 -5.6963475838745017E-002 - i,c1(i)= 279 -2.7452780515204820 - i,c1(i)= 280 0.14157916319219827 - i,c1(i)= 258 0.34651847614104497 - i,c1(i)= 259 -3.0570470534447751 - i,c1(i)= 260 -1.6212275686376385 - i,c1(i)= 261 -1.6677171514793783 - i,c1(i)= 262 -3.8670885810305871 - i,c1(i)= 281 2.5676250287853222 - i,c1(i)= 282 -0.74180649958035971 - i,c1(i)= 283 -1.4080777292435953 - i,c1(i)= 284 3.7319821140013683 - i,c1(i)= 285 -1.3609153733605711E-002 - i,c1(i)= 286 1.9269756700466529 - i,c1(i)= 287 3.5830796641557416 - i,c1(i)= 288 -0.48774563991385161 - i,c1(i)= 289 -2.3851223950447156 - i,c1(i)= 290 -1.3631268915911678 - i,c1(i)= 291 0.27804874702209037 - i,c1(i)= 263 -0.15371416193295834 - i,c1(i)= 264 1.2123524004002759 - i,c1(i)= 286 1.9269756700466529 - i,c1(i)= 287 3.5830796641557416 - i,c1(i)= 288 -0.48774563991385161 - i,c1(i)= 292 0.17710077906076999 - i,c1(i)= 293 -6.7572612783990169E-002 - i,c1(i)= 294 0.19015781349458113 - i,c1(i)= 295 -3.1768859910619445 - i,c1(i)= 296 -1.5170415513816746 - i,c1(i)= 297 -1.6443462306611076 - i,c1(i)= 265 -2.3215060736908026 - i,c1(i)= 266 -3.1746601635683760 - i,c1(i)= 267 1.2234637763316307 - i,c1(i)= 268 2.3731258171590714 - i,c1(i)= 289 -2.3851223950447156 - i,c1(i)= 290 -1.3631268915911678 - i,c1(i)= 291 0.27804874702209037 - i,c1(i)= 292 0.17710077906076999 - i,c1(i)= 298 -3.7450643282999603 - i,c1(i)= 299 -0.26051256820799912 - i,c1(i)= 300 1.3971889339122534 - i,c1(i)= 301 -2.2313013654270075 - i,c1(i)= 302 -3.2667457094944257 - i,c1(i)= 269 -1.2210286307464553 - i,c1(i)= 270 0.64055696100128956 - i,c1(i)= 271 2.5100093031679247 - i,c1(i)= 272 -3.2004981527055194 - i,c1(i)= 273 1.1498730313083048 - i,c1(i)= 293 -6.7572612783990169E-002 - i,c1(i)= 294 0.19015781349458113 - i,c1(i)= 295 -3.1768859910619445 - i,c1(i)= 296 -1.5170415513816746 - i,c1(i)= 297 -1.6443462306611076 - i,c1(i)= 303 1.0673614306192731 - i,c1(i)= 304 2.3722926334161918 - i,c1(i)= 305 -1.2205049493941844 - i,c1(i)= 274 4.1023766920455635 - i,c1(i)= 275 -0.16278620080049755 - i,c1(i)= 298 -3.7450643282999603 - i,c1(i)= 299 -0.26051256820799912 - i,c1(i)= 300 1.3971889339122534 - i,c1(i)= 306 0.64180626058233459 - i,c1(i)= 307 2.4718538388387716 - i,c1(i)= 308 -3.1880921964502940 - i,c1(i)= 309 1.2152488729185023 - i,c1(i)= 310 4.1397927969891226 - i,c1(i)= 276 0.25523486421133279 - i,c1(i)= 277 -0.10434749896502157 - i,c1(i)= 278 2.0943859277095798 - i,c1(i)= 279 -2.7452780515204820 - i,c1(i)= 280 0.14157916319219827 - i,c1(i)= 301 -2.2313013654270075 - i,c1(i)= 302 -3.2667457094944257 - i,c1(i)= 303 1.0673614306192731 - i,c1(i)= 304 2.3722926334161918 - i,c1(i)= 305 -1.2205049493941844 - i,c1(i)= 311 -0.20440682222391909 - i,c1(i)= 312 0.35852517831351932 - i,c1(i)= 281 2.5676250287853222 - i,c1(i)= 282 -0.74180649958035971 - i,c1(i)= 306 0.64180626058233459 - i,c1(i)= 307 2.4718538388387716 - i,c1(i)= 313 -0.46270673859743316 - i,c1(i)= 314 2.4352100069288780 - i,c1(i)= 315 -2.8197718974275254 - i,c1(i)= 316 0.11161120942064746 - i,c1(i)= 317 2.5977409464197541 - i,c1(i)= 283 -1.4080777292435953 - i,c1(i)= 284 3.7319821140013683 - i,c1(i)= 285 -1.3609153733605711E-002 - i,c1(i)= 286 1.9269756700466529 - i,c1(i)= 287 3.5830796641557416 - i,c1(i)= 308 -3.1880921964502940 - i,c1(i)= 309 1.2152488729185023 - i,c1(i)= 310 4.1397927969891226 - i,c1(i)= 311 -0.20440682222391909 - i,c1(i)= 312 0.35852517831351932 - i,c1(i)= 318 -0.82987070926665141 - i,c1(i)= 319 -1.2762755322305890 - i,c1(i)= 320 3.7707217591908613 - i,c1(i)= 288 -0.48774563991385161 - i,c1(i)= 289 -2.3851223950447156 - i,c1(i)= 313 -0.46270673859743316 - i,c1(i)= 314 2.4352100069288780 - i,c1(i)= 315 -2.8197718974275254 - i,c1(i)= 321 0.16773647480248866 - i,c1(i)= 322 1.9604600387846527 - i,c1(i)= 323 3.5263536217647249 - i,c1(i)= 324 -0.73110322959952556 - i,c1(i)= 325 -2.3492362281009909 - i,c1(i)= 290 -1.3631268915911678 - i,c1(i)= 291 0.27804874702209037 - i,c1(i)= 292 0.17710077906076999 - i,c1(i)= 293 -6.7572612783990169E-002 - i,c1(i)= 316 0.11161120942064746 - i,c1(i)= 317 2.5977409464197541 - i,c1(i)= 318 -0.82987070926665141 - i,c1(i)= 319 -1.2762755322305890 - i,c1(i)= 320 3.7707217591908613 - i,c1(i)= 326 -1.4003736702622473 - i,c1(i)= 327 0.24415602836285863 - i,c1(i)= 294 0.19015781349458113 - i,c1(i)= 295 -3.1768859910619445 - i,c1(i)= 296 -1.5170415513816746 - i,c1(i)= 321 0.16773647480248866 - i,c1(i)= 322 1.9604600387846527 - i,c1(i)= 328 0.19630880398973541 - i,c1(i)= 329 -7.9348790151947721E-002 - i,c1(i)= 330 4.1024442021696667E-002 - i,c1(i)= 331 -3.2966991300832236 - i,c1(i)= 332 -1.4441229778532130 - i,c1(i)= 333 -1.6075103865388878 - i,c1(i)= 297 -1.6443462306611076 - i,c1(i)= 298 -3.7450643282999603 - i,c1(i)= 299 -0.26051256820799912 - i,c1(i)= 300 1.3971889339122534 - i,c1(i)= 301 -2.2313013654270075 - i,c1(i)= 323 3.5263536217647249 - i,c1(i)= 324 -0.73110322959952556 - i,c1(i)= 325 -2.3492362281009909 - i,c1(i)= 326 -1.4003736702622473 - i,c1(i)= 327 0.24415602836285863 - i,c1(i)= 328 0.19630880398973541 - i,c1(i)= 334 -3.5961140983400575 - i,c1(i)= 335 -0.37278082856992950 - i,c1(i)= 336 1.5545134321131968 - i,c1(i)= 337 -2.1419484228478853 - i,c1(i)= 302 -3.2667457094944257 - i,c1(i)= 303 1.0673614306192731 - i,c1(i)= 304 2.3722926334161918 - i,c1(i)= 305 -1.2205049493941844 - i,c1(i)= 329 -7.9348790151947721E-002 - i,c1(i)= 330 4.1024442021696667E-002 - i,c1(i)= 331 -3.2966991300832236 - i,c1(i)= 332 -1.4441229778532130 - i,c1(i)= 338 -3.3464833852803753 - i,c1(i)= 339 0.92136440012378029 - i,c1(i)= 340 2.3666725805547464 - i,c1(i)= 306 0.64180626058233459 - i,c1(i)= 307 2.4718538388387716 - i,c1(i)= 333 -1.6075103865388878 - i,c1(i)= 334 -3.5961140983400575 - i,c1(i)= 335 -0.37278082856992950 - i,c1(i)= 336 1.5545134321131968 - i,c1(i)= 337 -2.1419484228478853 - i,c1(i)= 338 -3.3464833852803753 - i,c1(i)= 339 0.92136440012378029 - i,c1(i)= 341 -1.2187987341743336 - i,c1(i)= 342 0.64781776101602517 - i,c1(i)= 343 2.4124269585382629 - i,c1(i)= 344 -3.1610304117743198 - i,c1(i)= 345 1.3196363503409669 - i,c1(i)= 308 -3.1880921964502940 - i,c1(i)= 309 1.2152488729185023 - i,c1(i)= 310 4.1397927969891226 - i,c1(i)= 311 -0.20440682222391909 - i,c1(i)= 312 0.35852517831351932 - i,c1(i)= 346 4.1758490162802726 - i,c1(i)= 347 -0.25041357125322161 - i,c1(i)= 313 -0.46270673859743316 - i,c1(i)= 314 2.4352100069288780 - i,c1(i)= 340 2.3666725805547464 - i,c1(i)= 341 -1.2187987341743336 - i,c1(i)= 342 0.64781776101602517 - i,c1(i)= 348 0.49460082572297076 - i,c1(i)= 349 -0.75870331856579087 - i,c1(i)= 350 2.7057852438597831 - i,c1(i)= 351 -2.7978945449993273 - i,c1(i)= 352 9.4504974368581018E-002 - i,c1(i)= 353 2.6315972001302321 - i,c1(i)= 354 -0.90207402080894938 - i,c1(i)= 315 -2.8197718974275254 - i,c1(i)= 316 0.11161120942064746 - i,c1(i)= 317 2.5977409464197541 - i,c1(i)= 318 -0.82987070926665141 - i,c1(i)= 319 -1.2762755322305890 - i,c1(i)= 320 3.7707217591908613 - i,c1(i)= 343 2.4124269585382629 - i,c1(i)= 344 -3.1610304117743198 - i,c1(i)= 345 1.3196363503409669 - i,c1(i)= 346 4.1758490162802726 - i,c1(i)= 347 -0.25041357125322161 - i,c1(i)= 348 0.49460082572297076 - i,c1(i)= 355 -1.0863170460616656 - i,c1(i)= 356 3.7942124358014473 - i,c1(i)= 321 0.16773647480248866 - i,c1(i)= 322 1.9604600387846527 - i,c1(i)= 349 -0.75870331856579087 - i,c1(i)= 350 2.7057852438597831 - i,c1(i)= 351 -2.7978945449993273 - i,c1(i)= 352 9.4504974368581018E-002 - i,c1(i)= 353 2.6315972001302321 - i,c1(i)= 354 -0.90207402080894938 - i,c1(i)= 355 -1.0863170460616656 - i,c1(i)= 357 0.35548672060259939 - i,c1(i)= 358 1.9861035362269550 - i,c1(i)= 359 3.4751344081732736 - i,c1(i)= 360 -0.99477010145521649 - i,c1(i)= 323 3.5263536217647249 - i,c1(i)= 324 -0.73110322959952556 - i,c1(i)= 325 -2.3492362281009909 - i,c1(i)= 326 -1.4003736702622473 - i,c1(i)= 327 0.24415602836285863 - i,c1(i)= 328 0.19630880398973541 - i,c1(i)= 329 -7.9348790151947721E-002 - i,c1(i)= 330 4.1024442021696667E-002 - i,c1(i)= 356 3.7942124358014473 - i,c1(i)= 357 0.35548672060259939 - i,c1(i)= 358 1.9861035362269550 - i,c1(i)= 359 3.4751344081732736 - i,c1(i)= 331 -3.2966991300832236 - i,c1(i)= 332 -1.4441229778532130 - i,c1(i)= 360 -0.99477010145521649 - i,c1(i)= 333 -1.6075103865388878 - i,c1(i)= 334 -3.5961140983400575 - i,c1(i)= 335 -0.37278082856992950 - i,c1(i)= 336 1.5545134321131968 - i,c1(i)= 337 -2.1419484228478853 - i,c1(i)= 338 -3.3464833852803753 - i,c1(i)= 339 0.92136440012378029 - i,c1(i)= 340 2.3666725805547464 - i,c1(i)= 341 -1.2187987341743336 - i,c1(i)= 342 0.64781776101602517 - i,c1(i)= 343 2.4124269585382629 - i,c1(i)= 344 -3.1610304117743198 - i,c1(i)= 345 1.3196363503409669 - i,c1(i)= 346 4.1758490162802726 - i,c1(i)= 347 -0.25041357125322161 - i,c1(i)= 348 0.49460082572297076 - i,c1(i)= 349 -0.75870331856579087 - i,c1(i)= 350 2.7057852438597831 - i,c1(i)= 351 -2.7978945449993273 - i,c1(i)= 352 9.4504974368581018E-002 - i,c1(i)= 353 2.6315972001302321 - i,c1(i)= 354 -0.90207402080894938 - i,c1(i)= 355 -1.0863170460616656 - i,c1(i)= 356 3.7942124358014473 - i,c1(i)= 357 0.35548672060259939 - i,c1(i)= 358 1.9861035362269550 - i,c1(i)= 359 3.4751344081732736 - i,c1(i)= 360 -0.99477010145521649 - i,c1(i)= 2 -1.1995057438455035 - i,c1(i)= 3 0.22092952651213982 - i,c1(i)= 4 9.7778686343391250E-003 - i,c1(i)= 5 0.24442352833005818 - i,c1(i)= 6 3.5941625723616213E-003 - i,c1(i)= 7 -2.7493578137102226 - i,c1(i)= 8 -2.3915484879211468 - i,c1(i)= 9 -1.4528831358317500 - i,c1(i)= 10 -4.0683022719599737 - i,c1(i)= 11 8.2634883482159943E-002 - i,c1(i)= 12 0.40572654903125382 - i,c1(i)= 13 -2.4189131274911073 - i,c1(i)= 14 -2.4556795329805294 - i,c1(i)= 15 1.8727499546433930 - i,c1(i)= 16 2.3538121451357235 - i,c1(i)= 17 -1.3849105022425447 - i,c1(i)= 18 -0.25869362523855993 - i,c1(i)= 19 2.5474569214251486 - i,c1(i)= 20 -2.6454657533629131 - i,c1(i)= 21 1.3788259424261762 - i,c1(i)= 22 4.0624703342569939 - i,c1(i)= 23 -0.23067535484234258 - i,c1(i)= 24 -0.40700071921955000 - i,c1(i)= 25 2.2176784392060469 - i,c1(i)= 26 -2.5846082050445074 - i,c1(i)= 27 -1.9469347801422354 - i,c1(i)= 28 0.11054425664666735 - i,c1(i)= 29 2.7639901244381249 - i,c1(i)= 30 4.0386182707019963E-002 - i,c1(i)= 31 -1.5824198526257465 - i,c1(i)= 32 3.9075799162213798 - i,c1(i)= 33 0.22929124275818830 - i,c1(i)= 34 1.8896297932596318 - i,c1(i)= 35 3.7737780943670907 - i,c1(i)= 36 -0.11707253298324499 - i,c1(i)= 37 -2.4510877283072574 - i,c1(i)= 38 -1.2422620583272985 - i,c1(i)= 39 0.26818890272914780 - i,c1(i)= 40 -1.0332137020481700E-002 - i,c1(i)= 41 0.25430938487264976 - i,c1(i)= 42 0.15110981062635831 - i,c1(i)= 43 -2.7467238836241838 - i,c1(i)= 44 -2.2656621148904250 - i,c1(i)= 45 -1.5210614785647876 - i,c1(i)= 46 -4.0693290161402906 - i,c1(i)= 47 5.6968466422540080E-004 - i,c1(i)= 48 0.58055093266416646 - i,c1(i)= 49 -2.3785730877751736 - i,c1(i)= 50 -2.6745736841945016 - i,c1(i)= 51 1.7687939464711946 - i,c1(i)= 52 2.3255340197542327 - i,c1(i)= 53 -1.3404340476956267 - i,c1(i)= 54 -0.20379779983691387 - i,c1(i)= 55 2.4574028284021168 - i,c1(i)= 56 -2.8471366192937069 - i,c1(i)= 57 1.2122096639196853 - i,c1(i)= 58 4.0601212848582646 - i,c1(i)= 59 -0.21602063406125832 - i,c1(i)= 60 -0.14194778598171096 - i,c1(i)= 61 2.1493050406436227 - i,c1(i)= 62 -2.2086636161369948 - i,c1(i)= 63 -2.0784587535392425 - i,c1(i)= 64 0.11228694554200749 - i,c1(i)= 65 2.7668327590854975 - i,c1(i)= 66 3.4528315675106842E-002 - i,c1(i)= 67 -1.5632953849763622 - i,c1(i)= 68 3.9437375921457973 - i,c1(i)= 69 0.11794887444861341 - i,c1(i)= 70 1.9304238347417271 - i,c1(i)= 71 3.6884080693319885 - i,c1(i)= 72 -0.23137126737390204 - i,c1(i)= 73 -2.4472485246167839 - i,c1(i)= 74 -1.2788887311806958 - i,c1(i)= 75 0.30167543140924286 - i,c1(i)= 76 -3.2265522209770844E-002 - i,c1(i)= 77 0.26940802516509144 - i,c1(i)= 78 0.30342850674293426 - i,c1(i)= 79 -2.7742957142711400 - i,c1(i)= 80 -2.1173170698892285 - i,c1(i)= 81 -1.5855019980660585 - i,c1(i)= 82 -4.0619002294741851 - i,c1(i)= 83 -8.5761156470534131E-002 - i,c1(i)= 84 0.76425908835829603 - i,c1(i)= 85 -2.3296459253041477 - i,c1(i)= 86 -2.8730013016741704 - i,c1(i)= 87 1.6273050199249437 - i,c1(i)= 88 2.3036595167466816 - i,c1(i)= 89 -1.2827154368313045 - i,c1(i)= 90 -0.13658594273722388 - i,c1(i)= 91 2.3813337858481574 - i,c1(i)= 92 -2.9887265694878780 - i,c1(i)= 93 1.0354858092253258 - i,c1(i)= 94 4.0588977872434135 - i,c1(i)= 95 -0.21769065687827996 - i,c1(i)= 96 0.10467768799569173 - i,c1(i)= 97 2.0430524052206072 - i,c1(i)= 98 -1.7224046661292245 - i,c1(i)= 99 -2.1413622476314478 - i,c1(i)= 100 0.11243270545348943 - i,c1(i)= 101 2.7670994393604080 - i,c1(i)= 102 3.3844555982218208E-002 - i,c1(i)= 103 -1.5456839103735085 - i,c1(i)= 104 3.9656131867864777 - i,c1(i)= 105 4.8550481922625913E-002 - i,c1(i)= 106 1.9603402057730943 - i,c1(i)= 107 3.6121916393903057 - i,c1(i)= 108 -0.31481543121227618 - i,c1(i)= 109 -2.4371268030004294 - i,c1(i)= 110 -1.2976300479320804 - i,c1(i)= 111 0.29966795677604113 - i,c1(i)= 112 -4.7965240194338968E-002 - i,c1(i)= 113 0.29710587773586228 - i,c1(i)= 114 0.39014945132469786 - i,c1(i)= 115 -2.8749767201549576 - i,c1(i)= 116 -1.9612240881491971 - i,c1(i)= 117 -1.6392330495409786 - i,c1(i)= 118 -4.0032472300441038 - i,c1(i)= 119 -0.14040193367458306 - i,c1(i)= 120 0.95427927851308270 - i,c1(i)= 121 -2.2593260373254234 - i,c1(i)= 122 -3.0082554559399100 - i,c1(i)= 123 1.4652483495115849 - i,c1(i)= 124 2.3091977469262885 - i,c1(i)= 125 -1.2245048847554045 - i,c1(i)= 126 -7.0654766496680149E-002 - i,c1(i)= 127 2.3474431875088797 - i,c1(i)= 128 -3.0472748799093741 - i,c1(i)= 129 0.96145167745624593 - i,c1(i)= 130 4.0706541363061195 - i,c1(i)= 131 -0.20766673785241885 - i,c1(i)= 132 0.30790725984795153 - i,c1(i)= 133 1.7151348677755667 - i,c1(i)= 134 -0.94179436188978638 - i,c1(i)= 135 -2.0549842735511969 - i,c1(i)= 136 0.10213052972353359 - i,c1(i)= 137 2.7757589423551403 - i,c1(i)= 138 -3.1978443352477633E-002 - i,c1(i)= 139 -1.5456714804848020 - i,c1(i)= 140 3.9654507461469928 - i,c1(i)= 141 4.8458913906605727E-002 - i,c1(i)= 142 1.9680446678689043 - i,c1(i)= 143 3.6025568883172374 - i,c1(i)= 144 -0.35380325166166432 - i,c1(i)= 145 -2.4379203502979450 - i,c1(i)= 146 -1.3042418976547907 - i,c1(i)= 147 0.29328018983285187 - i,c1(i)= 148 2.1840040944706100E-002 - i,c1(i)= 149 0.21596208027318339 - i,c1(i)= 150 0.26536786457806794 - i,c1(i)= 151 -2.9903209731571172 - i,c1(i)= 152 -1.9249262766777024 - i,c1(i)= 153 -1.6165013069146084 - i,c1(i)= 154 -3.9356644131561604 - i,c1(i)= 155 -0.10031103742409569 - i,c1(i)= 156 1.0334959053454824 - i,c1(i)= 157 -2.2609914614245401 - i,c1(i)= 158 -3.0064682726981271 - i,c1(i)= 159 1.4620800205111304 - i,c1(i)= 160 2.3723207109335189 - i,c1(i)= 161 -1.2818372320096767 - i,c1(i)= 162 0.11729445921460514 - i,c1(i)= 163 2.3891924028670757 - i,c1(i)= 164 -3.1288140521922116 - i,c1(i)= 165 1.1014664843687663 - i,c1(i)= 166 4.1171982128369029 - i,c1(i)= 167 -0.20508781536813028 - i,c1(i)= 168 0.30194354202484291 - i,c1(i)= 169 1.1216833377232276 - i,c1(i)= 170 -0.17985269273748919 - i,c1(i)= 171 -2.0379689207190150 - i,c1(i)= 172 0.10075922339323824 - i,c1(i)= 173 2.7582501956765646 - i,c1(i)= 174 -0.20993587435655378 - i,c1(i)= 175 -1.5504119969276022 - i,c1(i)= 176 3.8985491941855304 - i,c1(i)= 177 6.3452041712917628E-002 - i,c1(i)= 178 1.9556997716227991 - i,c1(i)= 179 3.6408213381488963 - i,c1(i)= 180 -0.34319273221358293 - i,c1(i)= 181 -2.4307605462942456 - i,c1(i)= 182 -1.3164099170643999 - i,c1(i)= 183 0.29513735097466420 - i,c1(i)= 184 0.14026777807065544 - i,c1(i)= 185 9.5749090777663484E-003 - i,c1(i)= 186 0.28944798861691495 - i,c1(i)= 187 -3.0040713281442719 - i,c1(i)= 188 -1.8998531860147310 - i,c1(i)= 189 -1.6190210965393903 - i,c1(i)= 190 -3.9190297217952410 - i,c1(i)= 191 -7.5176660754496180E-002 - i,c1(i)= 192 1.0274716021597101 - i,c1(i)= 193 -2.2925531862875212 - i,c1(i)= 194 -3.0060601007967782 - i,c1(i)= 195 1.4647115634138661 - i,c1(i)= 196 2.3864418427316458 - i,c1(i)= 197 -1.2830263967960609 - i,c1(i)= 198 0.40055455093467729 - i,c1(i)= 199 2.4496882467060010 - i,c1(i)= 200 -3.1674960460566659 - i,c1(i)= 201 1.1462602713917300 - i,c1(i)= 202 4.1174847949187896 - i,c1(i)= 203 -0.18050359555502402 - i,c1(i)= 204 0.23849000901784137 - i,c1(i)= 205 0.68989337322178590 - i,c1(i)= 206 0.58010242392760547 - i,c1(i)= 207 -2.1486861857238018 - i,c1(i)= 208 0.12884450951614981 - i,c1(i)= 209 2.6891421626697682 - i,c1(i)= 210 -0.47587779952832632 - i,c1(i)= 211 -1.5464484792862854 - i,c1(i)= 212 3.8190065780261677 - i,c1(i)= 213 4.2402826182406352E-002 - i,c1(i)= 214 1.9260052563915757 - i,c1(i)= 215 3.6705783526899687 - i,c1(i)= 216 -0.28618192956111066 - i,c1(i)= 217 -2.4246465311358310 - i,c1(i)= 218 -1.3170927835813651 - i,c1(i)= 219 0.30214466772310805 - i,c1(i)= 220 0.16051668594522420 - i,c1(i)= 221 -6.4527524107213727E-002 - i,c1(i)= 222 0.44155964551592725 - i,c1(i)= 223 -2.9728424238468407 - i,c1(i)= 224 -1.7904083311505028 - i,c1(i)= 225 -1.6633757267855045 - i,c1(i)= 226 -3.9203097150485036 - i,c1(i)= 227 -7.2835591398497990E-002 - i,c1(i)= 228 1.0292620460541730 - i,c1(i)= 229 -2.3510167746643109 - i,c1(i)= 230 -3.0602537557305936 - i,c1(i)= 231 1.3872274122856769 - i,c1(i)= 232 2.3804545979063172 - i,c1(i)= 233 -1.2503033443708389 - i,c1(i)= 234 0.57887924599480356 - i,c1(i)= 235 2.5104364597899029 - i,c1(i)= 236 -3.2001238272911761 - i,c1(i)= 237 1.1497893009835716 - i,c1(i)= 238 4.0980328951394593 - i,c1(i)= 239 -0.15849251345313520 - i,c1(i)= 240 0.22147395964867256 - i,c1(i)= 241 0.35955196302654219 - i,c1(i)= 242 1.4490290145261668 - i,c1(i)= 243 -2.4128873238065514 - i,c1(i)= 244 0.17351097300959789 - i,c1(i)= 245 2.5630996143800626 - i,c1(i)= 246 -0.64263113067460109 - i,c1(i)= 247 -1.4760085567223402 - i,c1(i)= 248 3.7147722998366675 - i,c1(i)= 249 -6.3557630531316175E-002 - i,c1(i)= 250 1.9038761778428694 - i,c1(i)= 251 3.6356721971893609 - i,c1(i)= 252 -0.27436020650400400 - i,c1(i)= 253 -2.4166275051182073 - i,c1(i)= 254 -1.3316970423106733 - i,c1(i)= 255 0.30337715383985336 - i,c1(i)= 256 0.15969934487034962 - i,c1(i)= 257 -5.6963475838745017E-002 - i,c1(i)= 258 0.34651847614104497 - i,c1(i)= 259 -3.0570470534447751 - i,c1(i)= 260 -1.6212275686376385 - i,c1(i)= 261 -1.6677171514793783 - i,c1(i)= 262 -3.8670885810305871 - i,c1(i)= 263 -0.15371416193295834 - i,c1(i)= 264 1.2123524004002759 - i,c1(i)= 265 -2.3215060736908026 - i,c1(i)= 266 -3.1746601635683760 - i,c1(i)= 267 1.2234637763316307 - i,c1(i)= 268 2.3731258171590714 - i,c1(i)= 269 -1.2210286307464553 - i,c1(i)= 270 0.64055696100128956 - i,c1(i)= 271 2.5100093031679247 - i,c1(i)= 272 -3.2004981527055194 - i,c1(i)= 273 1.1498730313083048 - i,c1(i)= 274 4.1023766920455635 - i,c1(i)= 275 -0.16278620080049755 - i,c1(i)= 276 0.25523486421133279 - i,c1(i)= 277 -0.10434749896502157 - i,c1(i)= 278 2.0943859277095798 - i,c1(i)= 279 -2.7452780515204820 - i,c1(i)= 280 0.14157916319219827 - i,c1(i)= 281 2.5676250287853222 - i,c1(i)= 282 -0.74180649958035971 - i,c1(i)= 283 -1.4080777292435953 - i,c1(i)= 284 3.7319821140013683 - i,c1(i)= 285 -1.3609153733605711E-002 - i,c1(i)= 286 1.9269756700466529 - i,c1(i)= 287 3.5830796641557416 - i,c1(i)= 288 -0.48774563991385161 - i,c1(i)= 289 -2.3851223950447156 - i,c1(i)= 290 -1.3631268915911678 - i,c1(i)= 291 0.27804874702209037 - i,c1(i)= 292 0.17710077906076999 - i,c1(i)= 293 -6.7572612783990169E-002 - i,c1(i)= 294 0.19015781349458113 - i,c1(i)= 295 -3.1768859910619445 - i,c1(i)= 296 -1.5170415513816746 - i,c1(i)= 297 -1.6443462306611076 - i,c1(i)= 298 -3.7450643282999603 - i,c1(i)= 299 -0.26051256820799912 - i,c1(i)= 300 1.3971889339122534 - i,c1(i)= 301 -2.2313013654270075 - i,c1(i)= 302 -3.2667457094944257 - i,c1(i)= 303 1.0673614306192731 - i,c1(i)= 304 2.3722926334161918 - i,c1(i)= 305 -1.2205049493941844 - i,c1(i)= 306 0.64180626058233459 - i,c1(i)= 307 2.4718538388387716 - i,c1(i)= 308 -3.1880921964502940 - i,c1(i)= 309 1.2152488729185023 - i,c1(i)= 310 4.1397927969891226 - i,c1(i)= 311 -0.20440682222391909 - i,c1(i)= 312 0.35852517831351932 - i,c1(i)= 313 -0.46270673859743316 - i,c1(i)= 314 2.4352100069288780 - i,c1(i)= 315 -2.8197718974275254 - i,c1(i)= 316 0.11161120942064746 - i,c1(i)= 317 2.5977409464197541 - i,c1(i)= 318 -0.82987070926665141 - i,c1(i)= 319 -1.2762755322305890 - i,c1(i)= 320 3.7707217591908613 - i,c1(i)= 321 0.16773647480248866 - i,c1(i)= 322 1.9604600387846527 - i,c1(i)= 323 3.5263536217647249 - i,c1(i)= 324 -0.73110322959952556 - i,c1(i)= 325 -2.3492362281009909 - i,c1(i)= 326 -1.4003736702622473 - i,c1(i)= 327 0.24415602836285863 - i,c1(i)= 328 0.19630880398973541 - i,c1(i)= 329 -7.9348790151947721E-002 - i,c1(i)= 330 4.1024442021696667E-002 - i,c1(i)= 331 -3.2966991300832236 - i,c1(i)= 332 -1.4441229778532130 - i,c1(i)= 333 -1.6075103865388878 - i,c1(i)= 334 -3.5961140983400575 - i,c1(i)= 335 -0.37278082856992950 - i,c1(i)= 336 1.5545134321131968 - i,c1(i)= 337 -2.1419484228478853 - i,c1(i)= 338 -3.3464833852803753 - i,c1(i)= 339 0.92136440012378029 - i,c1(i)= 340 2.3666725805547464 - i,c1(i)= 341 -1.2187987341743336 - i,c1(i)= 342 0.64781776101602517 - i,c1(i)= 343 2.4124269585382629 - i,c1(i)= 344 -3.1610304117743198 - i,c1(i)= 345 1.3196363503409669 - i,c1(i)= 346 4.1758490162802726 - i,c1(i)= 347 -0.25041357125322161 - i,c1(i)= 348 0.49460082572297076 - i,c1(i)= 349 -0.75870331856579087 - i,c1(i)= 350 2.7057852438597831 - i,c1(i)= 351 -2.7978945449993273 - i,c1(i)= 352 9.4504974368581018E-002 - i,c1(i)= 353 2.6315972001302321 - i,c1(i)= 354 -0.90207402080894938 - i,c1(i)= 355 -1.0863170460616656 - i,c1(i)= 356 3.7942124358014473 - i,c1(i)= 357 0.35548672060259939 - i,c1(i)= 358 1.9861035362269550 - i,c1(i)= 359 3.4751344081732736 - i,c1(i)= 360 -0.99477010145521649 - neb: sum0= 0.12582882550507760 360 + neb: final energy -156.37324210601236 + neb: sum0= 6.1062814488874705E-004 360 neb: Initial Path Energy neb: ----------------------- - neb: 1 -156.37324321788495 - neb: 2 -156.37140634184277 - neb: 3 -156.36428630978131 - neb: 4 -156.33095162322667 - neb: 5 -156.23264485222927 - neb: 6 -156.23028016645549 - neb: 7 -156.32930523924057 - neb: 8 -156.36419508559413 - neb: 9 -156.37138746134832 - neb: 10 -156.37318706516635 + neb: 1 -156.36598747812050 + neb: 2 -156.36945578819132 + neb: 3 -156.37139782752934 + neb: 4 -156.37236014952464 + neb: 5 -156.37265320288583 + neb: 6 -156.37284577312175 + neb: 7 -156.37300774299064 + neb: 8 -156.37313209409879 + neb: 9 -156.37321297047339 + neb: 10 -156.37324210601236 - 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energy= -156.23264485222927 -C -1.290091 -0.690175 0.155197 -C 0.011557 0.114282 0.140427 -H -1.582409 -1.018627 -0.855415 -H -2.082663 -0.053082 0.546902 -H -1.196465 -1.590954 0.773699 -C 1.255378 -0.678319 0.062070 -H 1.264306 -1.655696 0.582871 -H 2.178727 -0.108528 0.159782 -H 0.593569 -0.095174 -1.078446 -C 0.053319 1.459603 -0.111093 -H -0.820442 2.063023 0.033577 -H 1.034911 1.926639 -0.181610 +energy= -156.372653 +C -1.193819 -0.821879 0.194996 +C 0.165075 -0.157618 0.123377 +H -1.521592 -1.075485 -0.821484 +H -1.945926 -0.140770 0.614040 +H -1.169623 -1.736891 0.792568 +C 1.277332 -0.696245 0.627871 +H 1.291872 -1.653323 1.142462 +H 2.236465 -0.202993 0.501253 +H -0.042321 0.917581 -1.723228 +C 0.192809 1.133824 -0.672661 +H -0.555341 1.850664 -0.312829 +H 1.175989 1.608555 -0.630622 12 - energy= -156.23028016645549 -C -1.286303 -0.696614 0.156180 -C 0.074226 0.005067 0.153169 -H -1.589685 -1.005359 -0.856749 -H -2.073860 -0.039782 0.543714 -H -1.213166 -1.590738 0.775092 -C 1.262850 -0.678948 0.211964 -H 1.296319 -1.676166 0.606575 -H 2.178878 -0.095518 0.126203 -H 0.365076 0.306977 -1.137035 -C 0.068182 1.423032 -0.251824 -H -0.818345 2.020930 0.022439 -H 1.019198 1.942386 -0.151441 +energy= -156.372846 +C -1.192102 -0.824174 0.193212 +C 0.166932 -0.160750 0.115368 +H -1.533363 -1.068663 -0.820965 +H -1.936781 -0.144735 0.628005 +H -1.162606 -1.743909 0.783335 +C 1.277224 -0.696082 0.627955 +H 1.286582 -1.649896 1.149030 +H 2.237328 -0.202488 0.508807 +H -0.068432 0.931436 -1.722929 +C 0.192154 1.133893 -0.675511 +H -0.540248 1.854837 -0.291869 +H 1.181107 1.597593 -0.649642 12 - energy= -156.32930523924057 -C -1.283067 -0.696975 0.159888 -C 0.084942 -0.034146 0.233663 -H -1.573160 -0.947443 -0.880220 -H -2.074538 -0.038543 0.544662 -H -1.244104 -1.619416 0.734089 -C 1.259682 -0.661632 0.306330 -H 1.328465 -1.693432 0.608442 -H 2.168585 -0.083871 0.117199 -H 0.190267 0.766793 -1.276844 -C 0.091818 1.356333 -0.340066 -H -0.781070 1.965772 -0.033633 -H 1.007487 1.923914 -0.145185 +energy= -156.373008 +C -1.189990 -0.826440 0.191344 +C 0.169021 -0.163409 0.107512 +H -1.545470 -1.062558 -0.819954 +H -1.927286 -0.149460 0.642328 +H -1.154722 -1.750742 0.774106 +C 1.276858 -0.695841 0.628210 +H 1.279156 -1.645507 1.156598 +H 2.238155 -0.202539 0.517710 +H -0.091712 0.943618 -1.721267 +C 0.192468 1.134272 -0.677716 +H -0.524419 1.858695 -0.271305 +H 1.186472 1.587874 -0.667851 12 - energy= -156.36419508559413 -C -1.278824 -0.704703 0.160540 -C 0.084509 -0.030144 0.183370 -H -1.617719 -0.857916 -0.882518 -H -2.046374 -0.081342 0.641549 -H -1.228488 -1.679957 0.647429 -C 1.255804 -0.646140 0.338968 -H 1.328239 -1.693630 0.608486 -H 2.170883 -0.086143 0.135064 -H -0.055218 1.108301 -1.452738 -C 0.074920 1.358728 -0.392547 -H -0.745122 1.974879 -0.007202 -H 1.019711 1.896083 -0.258104 +energy= -156.373132 +C -1.187623 -0.829288 0.189448 +C 0.171208 -0.165969 0.099480 +H -1.557654 -1.057571 -0.818549 +H -1.917795 -0.155653 0.656959 +H -1.146147 -1.758116 0.764838 +C 1.276208 -0.695574 0.628687 +H 1.270161 -1.640843 1.164241 +H 2.238927 -0.203299 0.527563 +H -0.113361 0.955942 -1.719588 +C 0.193128 1.134694 -0.680160 +H -0.509261 1.861615 -0.252648 +H 1.191475 1.579312 -0.685451 12 - energy= -156.37138746134832 -C -1.262152 -0.721335 0.147137 -C 0.093718 -0.035758 0.100627 -H -1.681135 -0.802783 -0.870150 -H -1.981802 -0.137857 0.739360 -H -1.180753 -1.728687 0.564823 -C 1.255363 -0.645863 0.339629 -H 1.308048 -1.687065 0.643082 -H 2.190683 -0.108167 0.189723 -H -0.244854 1.288657 -1.492158 -C 0.059062 1.374665 -0.439148 -H -0.675376 1.995379 0.088762 -H 1.037430 1.866065 -0.386883 +energy= -156.373213 +C -1.185532 -0.832068 0.187548 +C 0.173063 -0.167503 0.091540 +H -1.569663 -1.053723 -0.816855 +H -1.909149 -0.162495 0.671168 +H -1.137352 -1.765046 0.756138 +C 1.274547 -0.694098 0.630638 +H 1.258410 -1.634606 1.173504 +H 2.239028 -0.203703 0.539869 +H -0.132672 0.968018 -1.719016 +C 0.193918 1.135675 -0.683800 +H -0.495612 1.864459 -0.238041 +H 1.195922 1.572632 -0.702876 12 - energy= -156.37318706516635 -C -1.243162 -0.741046 0.129202 -C 0.103882 -0.041990 0.021709 -H -1.744537 -0.764197 -0.850658 -H -1.902981 -0.197267 0.822613 -H -1.133470 -1.770882 0.487565 -C 1.252389 -0.644960 0.342810 -H 1.276601 -1.672745 0.698321 -H 2.209763 -0.132513 0.261731 -H -0.401488 1.431839 -1.480581 -C 0.050010 1.392581 -0.477357 -H -0.574854 2.007810 0.188115 -H 1.051000 1.838961 -0.526409 +energy= -156.373242 +C -1.183899 -0.834919 0.185815 +C 0.175167 -0.168368 0.083646 +H -1.582181 -1.050120 -0.815213 +H -1.900812 -0.169417 0.685943 +H -1.127794 -1.772186 0.747651 +C 1.272938 -0.692498 0.633088 +H 1.244520 -1.628545 1.182902 +H 2.239581 -0.204405 0.552860 +H -0.150214 0.978976 -1.719460 +C 0.195195 1.137546 -0.688628 +H -0.483048 1.867591 -0.226070 +H 1.200825 1.567373 -0.720233 - Path Energy, Path Distance, |G_neb|: -1240.3016901908418 7.9342122350819784 0.35472359028555966 - neb: iteration # 1 1 + neb:Path Energy, Path Distance, |G_neb|: -156.32058612097245 0.99967282941953917 2.4710891220041966E-002 + neb: iteration # 1 neb: using fixed point - neb: ||,= 3.5472359028555965E-002 0.12582882550507760 - neb: running internal beads + neb: ||,= 2.4710891220041968E-003 6.1062814488874705E-004 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -100377,6 +172022,16 @@ H 1.051000 1.838961 -0.526409 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -100393,9 +172048,9 @@ H 1.051000 1.838961 -0.526409 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -100424,7 +172079,7 @@ H 1.051000 1.838961 -0.526409 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -100436,315 +172091,569 @@ H 1.051000 1.838961 -0.526409 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 704.5 - Time prior to 1st pass: 704.5 + Time after variat. SCF: 115.6 + Time prior to 1st pass: 115.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.915D+05 #integrals = 8.760D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 2 moved= 2 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3713932800 -2.76D+02 2.18D-05 1.12D-06 705.2 - d= 0,ls=0.0,diis 2 -156.3713935608 -2.81D-07 3.45D-06 1.00D-08 705.5 - d= 0,ls=0.0,diis 3 -156.3713935632 -2.34D-09 1.34D-06 6.03D-09 705.8 - d= 0,ls=0.0,diis 4 -156.3713935639 -7.27D-10 4.14D-07 5.53D-10 706.1 - d= 0,ls=0.0,diis 5 -156.3713935640 -6.51D-11 1.31D-07 9.00D-11 706.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3713935640 -1.23D-11 2.47D-08 8.72D-13 706.7 - d= 0,ls=0.0,diis 7 -156.3713935640 -5.68D-13 8.14D-09 4.88D-14 707.0 + d= 0,ls=0.0,diis 1 -156.3694381041 -2.76D+02 5.68D-06 6.86D-08 115.7 + d= 0,ls=0.0,diis 2 -156.3694381152 -1.11D-08 1.07D-06 9.32D-10 115.7 - Total DFT energy = -156.371393563964 - One electron energy = -445.191756804397 - Coulomb energy = 193.865130936656 - Exchange-Corr. energy = -24.594716792772 - Nuclear repulsion energy = 119.549949096549 + Total DFT energy = -156.369438115228 + One electron energy = -445.818141434330 + Coulomb energy = 194.185377882365 + Exchange-Corr. energy = -24.604684201929 + Nuclear repulsion energy = 119.868009638667 - Numeric. integr. density = 31.999984195708 + Numeric. integr. density = 31.999990432246 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010089D+01 - MO Center= 6.0D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012695D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985098 10 C s + 10 0.985376 2 C s 11 0.110219 2 C s + 15 -0.096237 2 C s 30 0.033618 6 C s + 1 -0.026880 1 C s - Vector 5 Occ=2.000000D+00 E=-8.048879D-01 - MO Center= 2.3D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011364D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 8.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.332927 2 C s 30 0.243424 6 C s - 6 0.234523 1 C s 45 0.196384 10 C s - 11 0.171294 2 C s 10 -0.162176 2 C s + 1 0.981810 1 C s 2 0.112305 1 C s + 6 -0.095254 1 C s 40 -0.091530 10 C s - Vector 6 Occ=2.000000D+00 E=-6.903647D-01 - MO Center= -2.8D-01, -5.9D-01, 3.4D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011074D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.505338 1 C s 30 -0.409634 6 C s - 1 -0.165663 1 C s 2 0.156760 1 C s + 40 0.981774 10 C s 41 0.111990 10 C s + 45 -0.093612 10 C s 1 0.090208 1 C s - Vector 7 Occ=2.000000D+00 E=-6.787678D-01 - MO Center= 2.3D-01, 3.7D-01, -5.8D-03, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.009878D+01 + MO Center= 1.3D+00, -6.9D-01, 6.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.414520 10 C s 30 -0.357547 6 C s - 6 -0.214963 1 C s 13 0.196709 2 C py - 41 0.171524 10 C s 40 -0.162974 10 C s + 25 0.985162 6 C s 26 0.106596 6 C s + 30 -0.081677 6 C s 15 0.025666 2 C s - Vector 8 Occ=2.000000D+00 E=-5.189697D-01 - MO Center= 2.2D-02, 4.5D-01, 1.5D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.068673D-01 + MO Center= 1.2D-01, -1.1D-01, 5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468696 2 C s 45 -0.283415 10 C s - 43 -0.209042 10 C py 30 -0.190795 6 C s - 6 -0.186830 1 C s + 15 0.332677 2 C s 45 0.247182 10 C s + 6 0.229526 1 C s 30 0.194985 6 C s + 11 0.171204 2 C s 10 -0.162525 2 C s + 26 0.112090 6 C s 40 -0.103475 10 C s + 41 0.102405 10 C s 25 -0.101460 6 C s - Vector 9 Occ=2.000000D+00 E=-4.525806D-01 - MO Center= 1.7D-02, 4.8D-01, 3.1D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.911935D-01 + MO Center= -5.7D-01, -8.9D-02, -1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.272188 10 C px 12 0.205746 2 C px - 28 0.182790 6 C py 46 0.175945 10 C px - 49 -0.158805 11 H s 4 -0.157097 1 C py + 6 0.508463 1 C s 45 -0.409607 10 C s + 1 -0.166170 1 C s 2 0.157042 1 C s + 40 0.133556 10 C s 41 -0.125398 10 C s + 23 0.101013 5 H s 12 -0.100294 2 C px + 13 -0.100692 2 C py 19 0.093815 3 H s - Vector 10 Occ=2.000000D+00 E=-4.436684D-01 - MO Center= -3.5D-02, 1.3D-01, 4.9D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786864D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.227775 2 C py 43 -0.211820 10 C py - 27 0.206410 6 C px 3 -0.184719 1 C px - 21 0.155332 4 H s 17 0.153024 2 C py + 30 0.414878 6 C s 45 -0.352246 10 C s + 6 -0.214600 1 C s 26 0.172744 6 C s + 25 -0.164259 6 C s 12 0.152266 2 C px + 40 0.114781 10 C s 41 -0.109864 10 C s + 34 0.097709 7 H s 13 -0.097127 2 C py - Vector 11 Occ=2.000000D+00 E=-4.316377D-01 - MO Center= 4.0D-02, -7.6D-01, -5.0D-02, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.182619D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.258664 6 C pz 5 0.238275 1 C pz - 33 0.189731 6 C pz 9 0.174770 1 C pz - 14 0.158644 2 C pz 38 -0.155889 9 H s + 15 0.470127 2 C s 30 -0.279284 6 C s + 45 -0.198440 10 C s 6 -0.186440 1 C s + 27 -0.179411 6 C px 3 0.146549 1 C px + 43 -0.143159 10 C py 11 0.137737 2 C s + 10 -0.134241 2 C s 36 -0.125766 8 H s - Vector 12 Occ=2.000000D+00 E=-3.843783D-01 - MO Center= -1.6D-01, -9.5D-01, -8.3D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.517770D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.290994 1 C pz 29 -0.264455 6 C pz - 9 0.233099 1 C pz 33 -0.212237 6 C pz - 19 -0.182132 3 H s 20 -0.167859 3 H s - 38 0.165502 9 H s + 28 0.225451 6 C py 3 -0.165723 1 C px + 34 -0.158603 7 H s 32 0.142143 6 C py + 13 0.138249 2 C py 12 0.135437 2 C px + 36 0.133869 8 H s 35 -0.127102 7 H s + 42 0.121318 10 C px 43 -0.121882 10 C py - Vector 13 Occ=2.000000D+00 E=-3.703124D-01 - MO Center= -4.6D-01, -1.5D-02, 1.2D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.443065D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.264509 1 C py 8 0.209130 1 C py - 42 0.197398 10 C px 21 0.191392 4 H s - 22 0.179671 4 H s + 27 0.193075 6 C px 4 0.187248 1 C py + 42 -0.178782 10 C px 12 -0.177186 2 C px + 23 -0.150270 5 H s 51 -0.149620 12 H s + 30 0.138025 6 C s 43 -0.137289 10 C py + 8 0.133225 1 C py 46 -0.131438 10 C px - Vector 14 Occ=2.000000D+00 E=-3.641237D-01 - MO Center= 5.2D-01, -2.1D-01, 1.7D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.360802D-01 + MO Center= -4.2D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.275219 6 C py 13 0.261331 2 C py - 43 -0.236811 10 C py 32 -0.222413 6 C py - 17 0.164813 2 C py 36 -0.161113 8 H s - 37 -0.155792 8 H s 4 -0.153921 1 C py + 44 0.234183 10 C pz 38 -0.169273 9 H s + 48 0.168573 10 C pz 5 0.161179 1 C pz + 39 -0.150268 9 H s 4 0.144175 1 C py + 21 0.128947 4 H s 49 0.128518 11 H s + 43 0.126233 10 C py 9 0.117688 1 C pz - Vector 15 Occ=2.000000D+00 E=-3.337914D-01 - MO Center= 6.2D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.878345D-01 + MO Center= -8.5D-01, -7.5D-03, -3.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.294632 2 C px 3 -0.241064 1 C px - 27 -0.232515 6 C px 16 0.203290 2 C px - 7 -0.194094 1 C px 31 -0.183875 6 C px - 42 -0.179780 10 C px 50 0.156750 11 H s - 46 -0.153077 10 C px + 5 0.277564 1 C pz 9 0.221716 1 C pz + 19 -0.192423 3 H s 44 -0.190213 10 C pz + 20 -0.177652 3 H s 48 -0.152190 10 C pz + 21 0.151394 4 H s 38 0.148993 9 H s + 43 -0.148385 10 C py 49 -0.140861 11 H s - Vector 16 Occ=2.000000D+00 E=-2.410390D-01 - MO Center= 2.6D-02, 6.4D-01, 3.1D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.701959D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376006 10 C pz 44 0.348037 10 C pz - 18 0.312825 2 C pz 14 0.308940 2 C pz + 4 0.209999 1 C py 23 -0.196489 5 H s + 27 -0.193529 6 C px 24 -0.183991 5 H s + 8 0.170821 1 C py 3 -0.166279 1 C px + 42 0.146380 10 C px 5 -0.143079 1 C pz + 36 -0.142919 8 H s 37 -0.142141 8 H s - Vector 17 Occ=0.000000D+00 E= 3.538903D-02 - MO Center= 3.2D-03, 5.6D-01, 2.9D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.598415D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635276 10 C pz 18 0.615138 2 C pz - 14 0.373370 2 C pz 44 -0.339657 10 C pz - 20 0.331264 3 H s 39 0.309336 9 H s - 24 -0.207495 5 H s 35 -0.193027 7 H s + 42 0.270435 10 C px 12 -0.231750 2 C px + 46 0.225515 10 C px 51 0.182513 12 H s + 52 0.181256 12 H s 3 0.177890 1 C px + 27 0.158172 6 C px 16 -0.143836 2 C px + 50 -0.144211 11 H s 7 0.136843 1 C px - Vector 18 Occ=0.000000D+00 E= 1.186835D-01 - MO Center= 1.4D-02, -3.5D-01, 5.6D-03, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.333889D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.252451 1 C s 30 1.199106 6 C s - 37 -0.676527 8 H s 24 -0.667580 5 H s - 22 -0.662467 4 H s 45 0.653431 10 C s - 35 -0.633183 7 H s 20 -0.612741 3 H s - 39 -0.604070 9 H s 52 -0.557099 12 H s + 13 0.253384 2 C py 43 -0.216777 10 C py + 17 0.175542 2 C py 3 -0.173767 1 C px + 44 0.170161 10 C pz 35 0.165455 7 H s + 47 -0.166264 10 C py 4 -0.158883 1 C py + 28 -0.153929 6 C py 34 0.149546 7 H s - Vector 19 Occ=0.000000D+00 E= 1.577645D-01 - MO Center= 2.5D-01, -3.4D-01, 3.7D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.407930D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.864060 8 H s 8 -0.726004 1 C py - 32 -0.722648 6 C py 35 -0.696590 7 H s - 22 0.691493 4 H s 24 -0.686148 5 H s - 39 -0.622839 9 H s 52 0.612384 12 H s - 20 -0.544708 3 H s 45 -0.455213 10 C s + 33 0.329294 6 C pz 29 0.303150 6 C pz + 18 0.282222 2 C pz 14 0.272970 2 C pz + 32 0.184371 6 C py 28 0.173665 6 C py + 13 0.136565 2 C py 17 0.135760 2 C py + 39 0.133024 9 H s 20 0.127793 3 H s - Vector 20 Occ=0.000000D+00 E= 1.676157D-01 - MO Center= -2.8D-01, 7.0D-01, 7.1D-02, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.752868D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.062264 11 H s 52 -0.862207 12 H s - 46 0.826175 10 C px 22 0.679389 4 H s - 7 0.635375 1 C px 31 0.482128 6 C px - 6 0.469262 1 C s 30 -0.452404 6 C s - 24 -0.427316 5 H s 37 -0.400920 8 H s + 33 -0.551612 6 C pz 18 0.536926 2 C pz + 20 0.339645 3 H s 14 0.326857 2 C pz + 32 -0.319658 6 C py 17 0.297509 2 C py + 39 0.291668 9 H s 29 -0.290121 6 C pz + 22 -0.212604 4 H s 50 -0.200410 11 H s - Vector 21 Occ=0.000000D+00 E= 1.838069D-01 - MO Center= -2.0D-01, -8.0D-01, -8.0D-02, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.183206D-01 + MO Center= -2.3D-01, 6.7D-02, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.736342 1 C s 30 -1.573537 6 C s - 22 -0.881012 4 H s 20 -0.838926 3 H s - 39 0.822776 9 H s 35 0.736075 7 H s - 24 -0.684639 5 H s 37 0.676408 8 H s - 7 -0.322216 1 C px 16 0.296753 2 C px + 6 1.242017 1 C s 45 1.221321 10 C s + 22 -0.667105 4 H s 39 -0.652897 9 H s + 52 -0.647105 12 H s 24 -0.638934 5 H s + 30 0.638974 6 C s 50 -0.641916 11 H s + 20 -0.630202 3 H s 37 -0.534760 8 H s - Vector 22 Occ=0.000000D+00 E= 1.885983D-01 - MO Center= 1.3D-01, 1.9D-01, -2.1D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.556109D-01 + MO Center= -3.8D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.265886 10 C s 39 0.840163 9 H s - 52 -0.803673 12 H s 30 -0.786552 6 C s - 50 -0.771141 11 H s 33 0.673324 6 C pz - 24 -0.592033 5 H s 20 0.580310 3 H s - 37 0.578448 8 H s 9 0.570152 1 C pz + 52 0.863819 12 H s 46 -0.799260 10 C px + 24 0.779490 5 H s 50 -0.679653 11 H s + 39 -0.654434 9 H s 22 -0.598530 4 H s + 37 0.564958 8 H s 8 0.481767 1 C py + 20 -0.476097 3 H s 30 -0.441323 6 C s - Vector 23 Occ=0.000000D+00 E= 2.006820D-01 - MO Center= -3.6D-01, -8.4D-02, 1.3D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.684976D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.247358 10 C s 9 -0.914783 1 C pz - 20 -0.871607 3 H s 24 0.856812 5 H s - 50 -0.777247 11 H s 52 -0.631610 12 H s - 30 -0.610829 6 C s 35 0.573949 7 H s - 33 -0.553243 6 C pz 37 0.493959 8 H s + 35 1.029524 7 H s 37 -0.909685 8 H s + 24 0.704218 5 H s 32 0.680218 6 C py + 8 0.609937 1 C py 52 -0.468227 12 H s + 22 -0.411738 4 H s 50 0.402144 11 H s + 6 0.392639 1 C s 46 0.386258 10 C px - Vector 24 Occ=0.000000D+00 E= 2.056758D-01 - MO Center= 2.4D-01, -1.1D+00, -7.8D-02, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.834361D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.111234 7 H s 39 1.056916 9 H s - 33 1.034351 6 C pz 20 -0.897065 3 H s - 9 -0.805050 1 C pz 24 0.804960 5 H s - 30 0.308239 6 C s 37 -0.284821 8 H s - 45 -0.280850 10 C s 29 0.266826 6 C pz + 6 1.777593 1 C s 45 -1.545060 10 C s + 20 -0.846923 3 H s 22 -0.838029 4 H s + 39 0.790709 9 H s 24 -0.762179 5 H s + 50 0.710650 11 H s 52 0.700601 12 H s + 7 -0.303542 1 C px 47 -0.235539 10 C py - Vector 25 Occ=0.000000D+00 E= 2.352420D-01 - MO Center= 9.8D-02, 1.6D-01, 9.5D-02, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.902779D-01 + MO Center= 1.1D-01, -9.2D-02, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -1.055672 8 H s 22 1.011924 4 H s - 32 0.924421 6 C py 8 -0.803196 1 C py - 50 -0.762610 11 H s 52 0.724362 12 H s - 46 -0.634948 10 C px 24 -0.616670 5 H s - 35 0.567907 7 H s 30 0.498820 6 C s + 30 1.123498 6 C s 39 0.885393 9 H s + 37 -0.736656 8 H s 20 0.674934 3 H s + 35 -0.670566 7 H s 50 -0.660152 11 H s + 22 -0.642671 4 H s 45 -0.616284 10 C s + 48 0.587603 10 C pz 8 0.516783 1 C py - Vector 26 Occ=0.000000D+00 E= 2.527695D-01 - MO Center= -8.5D-02, -3.4D-01, 1.4D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.998119D-01 + MO Center= 1.9D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.848460 2 C s 6 -1.135464 1 C s - 30 -1.043086 6 C s 31 1.047943 6 C px - 7 -0.977856 1 C px 45 -0.725589 10 C s - 17 -0.703102 2 C py 8 -0.559102 1 C py - 47 0.375289 10 C py 52 0.291789 12 H s + 30 1.430094 6 C s 35 -0.878995 7 H s + 45 -0.780292 10 C s 37 -0.769317 8 H s + 22 0.735971 4 H s 9 -0.686870 1 C pz + 20 -0.661751 3 H s 50 0.625102 11 H s + 52 0.626307 12 H s 6 -0.526675 1 C s - Vector 27 Occ=0.000000D+00 E= 3.454816D-01 - MO Center= 8.1D-02, 2.2D-01, 6.2D-03, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.075940D-01 + MO Center= -8.2D-01, 3.0D-01, -5.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.331874 2 C px 46 -1.473252 10 C px - 30 -1.149760 6 C s 52 1.143587 12 H s - 6 1.090834 1 C s 50 -1.077514 11 H s - 32 -0.986674 6 C py 31 0.951566 6 C px - 8 0.941511 1 C py 7 0.927630 1 C px + 20 1.060263 3 H s 39 -1.030568 9 H s + 50 1.005695 11 H s 22 -0.839520 4 H s + 9 0.832823 1 C pz 48 -0.807700 10 C pz + 47 -0.528815 10 C py 8 0.328396 1 C py + 45 -0.267003 10 C s 52 0.261120 12 H s - Vector 28 Occ=0.000000D+00 E= 4.309108D-01 - MO Center= 4.8D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354356D-01 + MO Center= 2.1D-01, -1.8D-01, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.090946 2 C py 45 -2.901644 10 C s - 47 2.844809 10 C py 15 2.301801 2 C s - 7 0.877597 1 C px 31 -0.865508 6 C px - 37 0.630300 8 H s 22 0.604719 4 H s - 6 0.497130 1 C s 30 0.412073 6 C s + 24 1.064841 5 H s 52 -1.012905 12 H s + 35 -0.818493 7 H s 46 0.820161 10 C px + 37 0.690869 8 H s 8 0.678958 1 C py + 22 -0.609052 4 H s 45 0.575600 10 C s + 50 0.570207 11 H s 32 -0.479272 6 C py - Vector 29 Occ=0.000000D+00 E= 6.511399D-01 - MO Center= -5.9D-02, -5.1D-01, 2.5D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.551833D-01 + MO Center= -2.5D-01, -3.5D-02, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.581385 6 C px 8 0.508786 1 C py - 27 -0.465706 6 C px 7 -0.453920 1 C px - 3 0.399562 1 C px 21 -0.371896 4 H s - 43 0.362228 10 C py 36 -0.350490 8 H s - 4 -0.327527 1 C py 32 0.316188 6 C py + 15 2.868202 2 C s 6 -1.109274 1 C s + 45 -1.080097 10 C s 7 -0.998401 1 C px + 47 0.975566 10 C py 30 -0.735211 6 C s + 16 -0.607330 2 C px 8 -0.533761 1 C py + 48 -0.376264 10 C pz 46 0.367193 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.453601D-01 + MO Center= 2.9D-01, -1.4D-01, 9.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.789565 2 C py 16 1.350807 2 C px + 7 1.276787 1 C px 32 -1.213231 6 C py + 45 -1.210683 10 C s 37 1.151462 8 H s + 47 1.139324 10 C py 6 1.123794 1 C s + 35 -1.096773 7 H s 18 -0.770457 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332793D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922679 6 C s 16 -2.593029 2 C px + 31 -2.435146 6 C px 15 -2.327851 2 C s + 17 1.274333 2 C py 32 1.169815 6 C py + 18 -1.152117 2 C pz 33 -0.984561 6 C pz + 8 -0.853418 1 C py 46 0.816534 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.502931D-01 + MO Center= -4.0D-01, 9.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587068 10 C px 8 0.570068 1 C py + 42 0.460247 10 C px 4 -0.452481 1 C py + 9 -0.370225 1 C pz 23 0.365677 5 H s + 51 0.355163 12 H s 47 -0.347000 10 C py + 15 -0.307318 2 C s 27 -0.302296 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898104D-01 + MO Center= -3.6D-01, -5.6D-01, 1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.069875 1 C px 3 -0.702593 1 C px + 16 0.632611 2 C px 32 -0.562897 6 C py + 46 -0.447352 10 C px 31 -0.410401 6 C px + 6 0.358183 1 C s 48 -0.352251 10 C pz + 27 0.319618 6 C px 15 -0.295255 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.049466D-01 + MO Center= 4.0D-01, -5.0D-02, 4.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.823046 10 C py 29 -0.604842 6 C pz + 9 0.571577 1 C pz 33 0.552120 6 C pz + 43 -0.447303 10 C py 14 -0.386808 2 C pz + 17 0.382810 2 C py 16 -0.322349 2 C px + 49 -0.282835 11 H s 5 -0.274193 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.175844D-01 + MO Center= 1.7D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.707440 2 C px 47 -0.700797 10 C py + 48 0.651923 10 C pz 8 0.610478 1 C py + 15 -0.577822 2 C s 43 0.504348 10 C py + 7 0.494094 1 C px 44 -0.480880 10 C pz + 30 -0.435766 6 C s 18 0.414616 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675565D-01 + MO Center= -3.0D-01, 1.5D-01, -9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925693 10 C pz 9 -0.744510 1 C pz + 47 0.605387 10 C py 44 -0.583231 10 C pz + 8 -0.578801 1 C py 5 0.458912 1 C pz + 19 -0.342773 3 H s 38 0.341523 9 H s + 4 0.319377 1 C py 21 0.310104 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.155340D-01 + MO Center= 6.0D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.693555 6 C pz 29 -0.612862 6 C pz + 17 -0.567717 2 C py 32 0.536934 6 C py + 16 0.520370 2 C px 30 -0.495153 6 C s + 28 -0.477074 6 C py 48 -0.454642 10 C pz + 14 0.323837 2 C pz 9 -0.321894 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.427682D-01 + MO Center= 3.8D-01, -7.0D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.815351 2 C px 17 0.762466 2 C py + 13 -0.644574 2 C py 47 0.635368 10 C py + 30 -0.543040 6 C s 8 0.515755 1 C py + 34 0.474599 7 H s 48 -0.457758 10 C pz + 9 -0.391997 1 C pz 51 -0.376709 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522909D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.648183 1 C px 36 -0.645349 8 H s + 12 -0.586343 2 C px 31 0.494400 6 C px + 17 0.469559 2 C py 30 0.462453 6 C s + 16 0.458857 2 C px 34 -0.436751 7 H s + 27 -0.411862 6 C px 46 0.345480 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.820644D-01 + MO Center= -9.7D-02, -3.2D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.545801 2 C pz 9 -1.016153 1 C pz + 16 1.018348 2 C px 30 -0.956273 6 C s + 45 0.741742 10 C s 46 -0.707010 10 C px + 14 -0.629541 2 C pz 6 0.576524 1 C s + 17 -0.535510 2 C py 7 -0.484758 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.330763D-01 + MO Center= -1.8D-01, -2.6D-02, -8.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.195869 1 C py 16 1.181560 2 C px + 17 -1.097222 2 C py 48 0.995079 10 C pz + 30 -0.883697 6 C s 46 -0.829276 10 C px + 9 0.724958 1 C pz 22 -0.711002 4 H s + 47 0.714423 10 C py 50 -0.705152 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.761735D-01 + MO Center= -6.5D-01, 2.3D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915119 2 C px 30 -0.809906 6 C s + 18 0.686629 2 C pz 20 -0.550370 3 H s + 9 -0.539198 1 C pz 19 0.533501 3 H s + 8 0.521028 1 C py 17 -0.496370 2 C py + 38 0.483996 9 H s 21 0.475169 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.935568D-01 + MO Center= 1.9D-01, 8.4D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.426164 10 C px 17 -1.019371 2 C py + 16 -0.925466 2 C px 52 -0.895852 12 H s + 6 -0.781114 1 C s 9 -0.771103 1 C pz + 8 0.767110 1 C py 24 0.706100 5 H s + 37 -0.696260 8 H s 42 -0.682857 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042235D+00 + MO Center= -6.1D-01, -3.5D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.828706 3 H s 18 0.697554 2 C pz + 19 -0.635452 3 H s 50 -0.532297 11 H s + 39 0.528015 9 H s 37 -0.520705 8 H s + 21 0.515661 4 H s 22 -0.484175 4 H s + 49 0.486538 11 H s 31 0.477997 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056073D+00 + MO Center= 6.5D-01, -4.6D-01, 4.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386050 6 C py 35 1.231380 7 H s + 37 -1.228005 8 H s 31 0.886098 6 C px + 46 -0.790191 10 C px 22 0.761448 4 H s + 28 -0.684286 6 C py 8 -0.595830 1 C py + 52 0.552272 12 H s 33 -0.544471 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.083945D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.129258 9 H s 20 -0.911599 3 H s + 50 -0.748102 11 H s 38 -0.740848 9 H s + 22 0.684517 4 H s 19 0.546654 3 H s + 48 0.489812 10 C pz 9 -0.454985 1 C pz + 49 0.434878 11 H s 44 -0.424146 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088140D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816290 5 H s 24 -0.616209 5 H s + 32 -0.599171 6 C py 51 -0.575222 12 H s + 46 0.508752 10 C px 31 -0.495969 6 C px + 49 0.481891 11 H s 21 -0.470765 4 H s + 22 0.455347 4 H s 50 -0.428454 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115796D+00 + MO Center= 1.3D-01, -1.9D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.022024 5 H s 51 -0.753292 12 H s + 52 0.752103 12 H s 23 -0.716626 5 H s + 35 -0.619172 7 H s 30 0.545851 6 C s + 37 -0.527319 8 H s 6 -0.500465 1 C s + 31 0.499377 6 C px 16 -0.373000 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147234D+00 + MO Center= -1.4D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.024447 10 C py 52 -0.960692 12 H s + 17 0.686978 2 C py 6 -0.610219 1 C s + 24 0.603072 5 H s 46 0.593484 10 C px + 50 -0.595966 11 H s 16 -0.584840 2 C px + 31 -0.544028 6 C px 8 0.528227 1 C py + + Vector 47 Occ=0.000000D+00 E= 1.164295D+00 + MO Center= 7.4D-03, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.621607 2 C px 30 -1.589067 6 C s + 31 1.380807 6 C px 17 -1.291116 2 C py + 18 1.143754 2 C pz 45 0.856186 10 C s + 8 0.774182 1 C py 35 -0.724943 7 H s + 15 0.640225 2 C s 12 -0.636708 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.428973D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.332646 6 C s 26 -1.261984 6 C s + 11 -0.926788 2 C s 15 0.882410 2 C s + 16 -0.846335 2 C px 37 -0.627877 8 H s + 35 -0.600518 7 H s 2 -0.548948 1 C s + 45 0.544697 10 C s 41 -0.528945 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516529D+00 + MO Center= 6.6D-01, -4.5D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.090366 2 C py 32 -2.266204 6 C py + 16 2.240963 2 C px 45 -1.598351 10 C s + 31 -1.441119 6 C px 18 -1.343431 2 C pz + 6 1.306418 1 C s 33 1.039274 6 C pz + 7 0.824785 1 C px 35 -0.821659 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752749D+00 + MO Center= 4.3D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.629961 6 C s 6 -2.187806 1 C s + 16 -1.827577 2 C px 45 -1.767851 10 C s + 15 -1.648406 2 C s 26 -1.284455 6 C s + 2 0.983238 1 C s 41 0.971215 10 C s + 31 -0.832323 6 C px 32 0.730706 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904132D+00 + MO Center= 1.4D-01, -5.9D-03, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.095727 2 C s 45 -2.932018 10 C s + 30 -2.378680 6 C s 6 -2.264376 1 C s + 11 -1.650846 2 C s 41 1.037626 10 C s + 2 0.789536 1 C s 31 0.641993 6 C px + 47 0.559623 10 C py 7 -0.548696 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.043997D+00 + MO Center= -5.8D-01, 8.3D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.257612 1 C s 45 -3.850049 10 C s + 17 2.182969 2 C py 16 1.650128 2 C px + 2 -1.554462 1 C s 41 1.440502 10 C s + 18 -0.874523 2 C pz 7 0.795661 1 C px + 32 -0.796126 6 C py 47 0.760495 10 C py center of mass -------------- - x = -0.00801109 y = 0.04747636 z = 0.04846170 + x = 0.16208863 y = -0.23545935 z = 0.10875210 moments of inertia (a.u.) ------------------ - 200.769075923139 -3.782925286425 18.658695976922 - -3.782925286425 213.970434107398 -0.239378072790 - 18.658695976922 -0.239378072790 388.201005862707 + 209.335873971747 -23.039619820367 -22.037574406561 + -23.039619820367 248.395115908573 74.746151277968 + -22.037574406561 74.746151277968 340.369235721272 Multipole analysis of the density --------------------------------- @@ -100753,19 +172662,80 @@ File balance: exchanges= 2 moved= 2 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.022686 0.140886 0.140886 -0.304457 - 1 0 1 0 -0.201407 -0.126368 -0.126368 0.051328 - 1 0 0 1 -0.071220 -0.641810 -0.641810 1.212401 + 1 1 0 0 -0.159404 -2.115430 -2.115430 4.071457 + 1 0 1 0 0.045973 3.579418 3.579418 -7.112864 + 1 0 0 1 -0.112953 -1.411283 -1.411283 2.709614 - 2 2 0 0 -18.866050 -75.253546 -75.253546 131.641043 - 2 1 1 0 0.051663 -1.143032 -1.143032 2.337726 - 2 1 0 1 -0.164161 5.850189 5.850189 -11.864539 - 2 0 2 0 -19.193085 -70.015478 -70.015478 120.837871 - 2 0 1 1 -0.148748 -0.040194 -0.040194 -0.068360 - 2 0 0 2 -20.865907 -16.674525 -16.674525 12.483142 + 2 2 0 0 -19.121900 -71.351405 -71.351405 123.580910 + 2 1 1 0 0.364339 -7.119582 -7.119582 14.603504 + 2 1 0 1 0.060763 -6.699252 -6.699252 13.459268 + 2 0 2 0 -19.440906 -60.141363 -60.141363 100.841819 + 2 0 1 1 -0.574219 23.488897 23.488897 -47.552012 + 2 0 0 2 -20.490567 -30.793707 -30.793707 41.096846 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -100786,28 +172756,28 @@ File balance: exchanges= 2 moved= 2 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.451102 -1.242413 0.268511 0.000499 -0.001082 -0.000431 - 2 C -0.010460 0.254332 0.151696 -0.000008 0.000450 0.003436 - 3 H -2.746670 -2.264702 -1.521375 -0.000750 -0.001413 -0.001091 - 4 H -4.069486 0.000014 0.581745 0.001606 0.000358 -0.000863 - 5 H -2.378347 -2.675744 1.768164 0.000368 -0.001776 -0.000698 - 6 C 2.325461 -1.340359 -0.203612 -0.000943 0.002192 0.001743 - 7 H 2.456806 -2.848383 1.211114 0.000505 0.000570 0.000402 - 8 H 4.060030 -0.215934 -0.140369 0.000783 -0.000140 0.000598 - 9 H 2.149363 -2.206646 -2.079217 -0.005381 0.004826 0.000208 - 10 C 0.112200 2.766858 0.034537 0.000947 -0.000086 -0.000382 - 11 H -1.563151 3.944085 0.117380 -0.000250 -0.001385 -0.000765 - 12 H 1.930402 3.688135 -0.231833 0.002625 -0.002514 -0.002157 + 1 C -2.260682 -1.549407 0.361477 -0.000052 0.000830 -0.002041 + 2 C 0.303745 -0.282375 0.272444 -0.000788 0.001300 -0.001126 + 3 H -2.891401 -2.080766 -1.549761 -0.001963 -0.001015 -0.000909 + 4 H -3.693166 -0.264234 1.131010 0.000095 0.000030 -0.001274 + 5 H -2.191508 -3.256060 1.516410 0.001425 0.001789 -0.001321 + 6 C 2.418734 -1.314372 1.149802 -0.000463 0.000349 -0.005470 + 7 H 2.403709 -3.085929 2.163551 -0.002147 0.004179 -0.000664 + 8 H 4.216799 -0.357931 0.904836 -0.001087 0.001603 -0.002323 + 9 H 0.023714 1.472307 -3.149734 0.005323 -0.014588 0.006574 + 10 C 0.375387 2.132901 -1.218281 -0.000873 0.001501 0.002017 + 11 H -1.046587 3.490225 -0.545436 0.001285 0.002668 0.006708 + 12 H 2.226796 3.049038 -1.153919 -0.000755 0.001353 -0.000171 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.37139356396409 + neb: final energy -156.36943811522758 neb: running bead 3 NWChem DFT Module @@ -100817,6 +172787,16 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -100833,9 +172813,9 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -100864,7 +172844,7 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -100876,316 +172856,568 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 707.6 - Time prior to 1st pass: 707.6 + Time after variat. SCF: 116.0 + Time prior to 1st pass: 116.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.777D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3639084296 -2.76D+02 1.25D-04 3.71D-05 708.4 - d= 0,ls=0.0,diis 2 -156.3639159772 -7.55D-06 1.98D-05 3.99D-07 708.7 - d= 0,ls=0.0,diis 3 -156.3639160309 -5.37D-08 7.86D-06 3.32D-07 709.0 - d= 0,ls=0.0,diis 4 -156.3639160704 -3.95D-08 2.87D-06 1.95D-08 709.3 - d= 0,ls=0.0,diis 5 -156.3639160722 -1.77D-09 1.22D-06 6.41D-09 709.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3639160730 -8.60D-10 2.03D-07 7.26D-11 709.9 - d= 0,ls=0.0,diis 7 -156.3639160731 -1.24D-11 5.81D-08 2.79D-12 710.2 + d= 0,ls=0.0,diis 1 -156.3714005487 -2.76D+02 2.73D-06 1.70D-08 116.1 + d= 0,ls=0.0,diis 2 -156.3714005514 -2.76D-09 1.24D-06 1.81D-09 116.1 - Total DFT energy = -156.363916073061 - One electron energy = -445.983496536784 - Coulomb energy = 194.266361054699 - Exchange-Corr. energy = -24.600345945432 - Nuclear repulsion energy = 119.953565354456 + Total DFT energy = -156.371400551445 + One electron energy = -445.409730726660 + Coulomb energy = 193.977845965079 + Exchange-Corr. energy = -24.600499411652 + Nuclear repulsion energy = 119.660983621788 - Numeric. integr. density = 31.999985519756 + Numeric. integr. density = 31.999993122745 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009938D+01 - MO Center= 6.0D-02, 1.5D+00, 1.7D-02, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012807D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985131 10 C s + 10 0.985450 2 C s 11 0.110126 2 C s + 15 -0.095747 2 C s 30 0.033341 6 C s - Vector 5 Occ=2.000000D+00 E=-8.082879D-01 - MO Center= 5.3D-02, 4.7D-02, 4.0D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011335D+01 + MO Center= -1.2D+00, -7.9D-01, 1.8D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.338260 2 C s 30 0.250686 6 C s - 6 0.224288 1 C s 45 0.188008 10 C s - 11 0.169075 2 C s 10 -0.162098 2 C s + 1 0.979629 1 C s 40 -0.113151 10 C s + 2 0.112099 1 C s 6 -0.095161 1 C s - Vector 6 Occ=2.000000D+00 E=-6.913065D-01 - MO Center= -4.8D-01, -5.5D-01, 7.2D-02, r^2= 2.7D+00 + Vector 3 Occ=2.000000D+00 E=-1.011103D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.533833 1 C s 30 -0.357907 6 C s - 1 -0.175099 1 C s 2 0.165802 1 C s + 40 0.979509 10 C s 1 0.111895 1 C s + 41 0.111613 10 C s 45 -0.092975 10 C s - Vector 7 Occ=2.000000D+00 E=-6.774425D-01 - MO Center= 3.6D-01, 3.6D-01, -3.6D-03, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.009990D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.411826 10 C s 30 0.400525 6 C s - 13 -0.193911 2 C py 41 -0.168826 10 C s - 40 0.161147 10 C s + 25 0.985128 6 C s 26 0.106528 6 C s + 30 -0.081336 6 C s 15 0.025443 2 C s - Vector 8 Occ=2.000000D+00 E=-5.172039D-01 - MO Center= 3.6D-02, 4.2D-01, 3.2D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.054056D-01 + MO Center= 1.2D-01, -1.2D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476519 2 C s 45 -0.285529 10 C s - 43 -0.203444 10 C py 30 -0.198941 6 C s - 6 -0.187033 1 C s 27 -0.150049 6 C px + 15 0.333090 2 C s 45 0.243940 10 C s + 6 0.234089 1 C s 30 0.195950 6 C s + 11 0.171401 2 C s 10 -0.162329 2 C s + 26 0.112522 6 C s 25 -0.101860 6 C s + 40 -0.102286 10 C s 41 0.101499 10 C s - Vector 9 Occ=2.000000D+00 E=-4.528405D-01 - MO Center= 2.2D-02, 4.3D-01, 6.1D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.908383D-01 + MO Center= -5.5D-01, -5.1D-02, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.262313 10 C px 12 0.195911 2 C px - 28 0.184873 6 C py 46 0.169977 10 C px - 49 -0.164242 11 H s + 6 0.501116 1 C s 45 -0.417750 10 C s + 1 -0.164036 1 C s 2 0.155112 1 C s + 40 0.136419 10 C s 41 -0.128293 10 C s + 13 -0.100717 2 C py 23 0.099595 5 H s + 12 -0.097936 2 C px 19 0.092881 3 H s - Vector 10 Occ=2.000000D+00 E=-4.439621D-01 - MO Center= -2.0D-02, 1.1D-01, 8.5D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787780D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.215736 2 C py 27 0.209327 6 C px - 43 -0.201216 10 C py 3 -0.176156 1 C px - 21 0.154995 4 H s + 30 0.415137 6 C s 45 -0.347418 10 C s + 6 -0.225046 1 C s 26 0.172489 6 C s + 25 -0.163860 6 C s 12 0.153187 2 C px + 40 0.113191 10 C s 41 -0.108363 10 C s + 34 0.096699 7 H s 13 -0.093686 2 C py - Vector 11 Occ=2.000000D+00 E=-4.350911D-01 - MO Center= 1.2D-01, -6.4D-01, -7.4D-02, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.194194D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.264479 6 C pz 5 0.209022 1 C pz - 33 0.190073 6 C pz 38 -0.177871 9 H s - 39 -0.159197 9 H s 9 0.152457 1 C pz + 15 0.467687 2 C s 30 -0.281452 6 C s + 45 -0.192427 10 C s 6 -0.187001 1 C s + 27 -0.179146 6 C px 3 0.144088 1 C px + 43 -0.141585 10 C py 11 0.138224 2 C s + 10 -0.134383 2 C s 34 -0.125236 7 H s - Vector 12 Occ=2.000000D+00 E=-3.863181D-01 - MO Center= -4.1D-01, -8.4D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.517705D-01 + MO Center= 4.6D-01, -3.0D-01, 2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.305451 1 C pz 9 0.244305 1 C pz - 29 -0.228515 6 C pz 19 -0.206606 3 H s - 20 -0.194180 3 H s 33 -0.183763 6 C pz - 38 0.152057 9 H s + 28 0.227390 6 C py 3 -0.170890 1 C px + 34 -0.157778 7 H s 13 0.145132 2 C py + 32 0.144750 6 C py 12 0.136640 2 C px + 36 0.133164 8 H s 42 0.127518 10 C px + 35 -0.126210 7 H s 27 0.117962 6 C px - Vector 13 Occ=2.000000D+00 E=-3.719502D-01 - MO Center= -5.3D-01, -1.0D-02, 1.9D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.441838D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.280373 1 C py 8 0.221072 1 C py - 42 0.199400 10 C px 21 0.173907 4 H s - 23 -0.168329 5 H s 24 -0.165219 5 H s - 22 0.160463 4 H s 51 0.154553 12 H s - 52 0.152807 12 H s + 27 0.196896 6 C px 4 0.194411 1 C py + 42 -0.177215 10 C px 12 -0.175783 2 C px + 23 -0.153596 5 H s 51 -0.146981 12 H s + 8 0.138968 1 C py 30 0.131618 6 C s + 43 -0.131969 10 C py 46 -0.130465 10 C px - Vector 14 Occ=2.000000D+00 E=-3.618262D-01 - MO Center= 6.7D-01, -2.8D-01, 6.7D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.333567D-01 + MO Center= -4.8D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.273302 6 C py 13 -0.237537 2 C py - 32 0.220156 6 C py 43 0.211286 10 C py - 36 0.184924 8 H s 37 0.183592 8 H s - 35 -0.160142 7 H s 34 -0.151954 7 H s + 44 0.223186 10 C pz 5 0.184426 1 C pz + 48 0.162751 10 C pz 38 -0.160398 9 H s + 39 -0.144502 9 H s 4 0.135870 1 C py + 9 0.134875 1 C pz 43 0.134071 10 C py + 49 0.129705 11 H s 21 0.128282 4 H s - Vector 15 Occ=2.000000D+00 E=-3.311472D-01 - MO Center= 2.7D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.861598D-01 + MO Center= -7.9D-01, 8.6D-02, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.293533 2 C px 3 -0.230126 1 C px - 27 -0.224205 6 C px 16 0.205042 2 C px - 7 -0.188782 1 C px 31 -0.177005 6 C px - 42 -0.170553 10 C px 50 0.162573 11 H s + 5 0.264838 1 C pz 9 0.211741 1 C pz + 44 -0.205785 10 C pz 19 -0.184310 3 H s + 20 -0.169235 3 H s 48 -0.163996 10 C pz + 38 0.160075 9 H s 43 -0.153583 10 C py + 21 0.150902 4 H s 49 -0.142784 11 H s - Vector 16 Occ=2.000000D+00 E=-2.384553D-01 - MO Center= 2.8D-02, 6.6D-01, 5.2D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.696718D-01 + MO Center= -2.6D-01, -4.7D-01, 2.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.371360 10 C pz 44 0.344949 10 C pz - 18 0.317542 2 C pz 14 0.308329 2 C pz + 4 0.210625 1 C py 23 -0.195414 5 H s + 24 -0.183892 5 H s 27 -0.178498 6 C px + 8 0.170198 1 C py 42 0.169931 10 C px + 3 -0.149185 1 C px 5 -0.144866 1 C pz + 36 -0.139849 8 H s 37 -0.137014 8 H s - Vector 17 Occ=0.000000D+00 E= 3.287360D-02 - MO Center= -2.6D-02, 5.6D-01, 5.0D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.626344D-01 + MO Center= 1.9D-01, 4.4D-01, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.621117 10 C pz 18 0.613978 2 C pz - 20 0.396199 3 H s 14 0.370960 2 C pz - 39 0.346325 9 H s 44 -0.329802 10 C pz - 6 -0.154391 1 C s + 42 0.255879 10 C px 12 -0.230993 2 C px + 46 0.213948 10 C px 3 0.179063 1 C px + 27 0.168187 6 C px 51 0.167749 12 H s + 52 0.163353 12 H s 16 -0.144095 2 C px + 50 -0.144543 11 H s 7 0.137531 1 C px - Vector 18 Occ=0.000000D+00 E= 1.173901D-01 - MO Center= 3.6D-02, -4.0D-01, 1.7D-02, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.339357D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.251957 1 C s 30 1.168832 6 C s - 24 -0.721610 5 H s 35 -0.652443 7 H s - 37 -0.634137 8 H s 22 -0.624814 4 H s - 45 0.614135 10 C s 39 -0.609820 9 H s - 20 -0.582486 3 H s 52 -0.571666 12 H s + 13 0.242658 2 C py 43 -0.215173 10 C py + 3 -0.186029 1 C px 17 0.167236 2 C py + 47 -0.166025 10 C py 4 -0.159404 1 C py + 35 0.160042 7 H s 44 0.156404 10 C pz + 28 -0.150996 6 C py 37 -0.147506 8 H s - Vector 19 Occ=0.000000D+00 E= 1.586947D-01 - MO Center= 4.3D-01, -2.4D-01, 9.1D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.410788D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.918209 8 H s 35 -0.714672 7 H s - 52 0.706863 12 H s 8 -0.701310 1 C py - 32 -0.700045 6 C py 24 -0.677524 5 H s - 22 0.663227 4 H s 39 -0.579646 9 H s - 45 -0.512744 10 C s 31 -0.483834 6 C px + 33 0.331660 6 C pz 29 0.305347 6 C pz + 18 0.277861 2 C pz 14 0.268590 2 C pz + 32 0.180017 6 C py 28 0.168991 6 C py + 13 0.145039 2 C py 17 0.142396 2 C py + 39 0.131969 9 H s 20 0.128317 3 H s - Vector 20 Occ=0.000000D+00 E= 1.693220D-01 - MO Center= -4.2D-01, 7.0D-01, 1.2D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.652925D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.147337 11 H s 46 0.800764 10 C px - 22 0.754097 4 H s 52 -0.744171 12 H s - 7 0.682005 1 C px 24 -0.429074 5 H s - 35 0.429836 7 H s 31 0.418734 6 C px - 6 0.365421 1 C s 16 0.366009 2 C px + 33 -0.555162 6 C pz 18 0.528224 2 C pz + 14 0.324286 2 C pz 20 0.324670 3 H s + 32 -0.311063 6 C py 17 0.304148 2 C py + 39 0.299728 9 H s 29 -0.293089 6 C pz + 22 -0.216669 4 H s 50 -0.202159 11 H s - Vector 21 Occ=0.000000D+00 E= 1.806521D-01 - MO Center= -2.2D-01, 4.7D-02, -2.0D-01, r^2= 5.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.192507D-01 + MO Center= -2.2D-01, 5.3D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.072248 10 C s 20 0.862696 3 H s - 52 -0.834288 12 H s 6 -0.824055 1 C s - 22 0.732056 4 H s 35 -0.668095 7 H s - 39 0.631761 9 H s 9 0.593090 1 C pz - 33 0.591843 6 C pz 50 -0.576655 11 H s + 6 1.253332 1 C s 45 1.219553 10 C s + 52 -0.669814 12 H s 22 -0.664345 4 H s + 24 -0.656592 5 H s 30 0.645197 6 C s + 50 -0.638815 11 H s 20 -0.628312 3 H s + 39 -0.628336 9 H s 37 -0.543235 8 H s - Vector 22 Occ=0.000000D+00 E= 1.841110D-01 - MO Center= 3.4D-02, -8.6D-01, -1.7D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.573017D-01 + MO Center= -8.7D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -1.671551 6 C s 6 1.639116 1 C s - 39 1.105279 9 H s 24 -0.890824 5 H s - 37 0.712171 8 H s 20 -0.680194 3 H s - 22 -0.643771 4 H s 35 0.504194 7 H s - 33 0.399482 6 C pz 16 0.317068 2 C px + 52 0.862794 12 H s 46 -0.801585 10 C px + 24 0.750610 5 H s 50 -0.691083 11 H s + 22 -0.653125 4 H s 39 -0.637931 9 H s + 37 0.570952 8 H s 20 -0.515883 3 H s + 8 0.486579 1 C py 7 -0.437852 1 C px - Vector 23 Occ=0.000000D+00 E= 2.033471D-01 - MO Center= -3.4D-01, 8.2D-02, 7.9D-02, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.680108D-01 + MO Center= 5.0D-01, -5.6D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.335661 10 C s 9 -0.891381 1 C pz - 20 -0.880896 3 H s 50 -0.850651 11 H s - 24 0.752718 5 H s 30 -0.743284 6 C s - 52 -0.666661 12 H s 37 0.579442 8 H s - 22 0.517936 4 H s 35 0.504121 7 H s + 35 1.042893 7 H s 37 -0.885256 8 H s + 32 0.680065 6 C py 24 0.661727 5 H s + 8 0.581311 1 C py 6 0.463915 1 C s + 45 -0.452331 10 C s 52 -0.432027 12 H s + 22 -0.424494 4 H s 50 0.416444 11 H s - Vector 24 Occ=0.000000D+00 E= 2.081944D-01 - MO Center= 2.5D-01, -9.7D-01, -1.4D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.837833D-01 + MO Center= -6.6D-01, 6.6D-02, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.067047 7 H s 39 -1.030368 9 H s - 33 -1.000721 6 C pz 20 0.937412 3 H s - 9 0.794030 1 C pz 24 -0.627815 5 H s - 30 -0.562186 6 C s 37 0.521276 8 H s - 22 -0.384342 4 H s 15 0.309291 2 C s + 6 1.744320 1 C s 45 -1.565774 10 C s + 20 -0.835129 3 H s 24 -0.838715 5 H s + 39 0.797527 9 H s 22 -0.751556 4 H s + 50 0.721881 11 H s 52 0.710605 12 H s + 7 -0.284609 1 C px 37 0.255457 8 H s - Vector 25 Occ=0.000000D+00 E= 2.334109D-01 - MO Center= 4.4D-02, 9.0D-02, 2.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.901144D-01 + MO Center= 3.4D-01, -1.9D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.970049 8 H s 22 0.962753 4 H s - 32 0.947023 6 C py 50 -0.834038 11 H s - 8 -0.765416 1 C py 24 -0.764055 5 H s - 35 0.730817 7 H s 52 0.655938 12 H s - 46 -0.646868 10 C px 15 -0.616903 2 C s + 30 1.278869 6 C s 39 0.839512 9 H s + 37 -0.823041 8 H s 35 -0.763586 7 H s + 45 -0.744847 10 C s 20 0.606466 3 H s + 22 -0.584398 4 H s 52 0.542862 12 H s + 50 -0.529800 11 H s 48 0.513635 10 C pz - Vector 26 Occ=0.000000D+00 E= 2.575844D-01 - MO Center= -1.2D-01, -3.3D-01, 1.1D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.003636D-01 + MO Center= -1.2D-01, -2.6D-01, 2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.830274 2 C s 6 -1.148347 1 C s - 31 1.093660 6 C px 30 -1.026244 6 C s - 7 -0.938363 1 C px 45 -0.742564 10 C s - 17 -0.683764 2 C py 8 -0.665093 1 C py - 37 -0.435306 8 H s 47 0.397412 10 C py + 30 1.283704 6 C s 22 0.830729 4 H s + 20 -0.809963 3 H s 35 -0.802094 7 H s + 9 -0.797203 1 C pz 37 -0.660496 8 H s + 45 -0.643144 10 C s 50 0.630833 11 H s + 48 -0.517935 10 C pz 52 0.518076 12 H s - Vector 27 Occ=0.000000D+00 E= 3.445472D-01 - MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.065417D-01 + MO Center= -7.4D-01, 4.3D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.290687 2 C px 46 -1.454853 10 C px - 52 1.179577 12 H s 30 -1.170059 6 C s - 6 1.036989 1 C s 50 -1.042063 11 H s - 31 0.996203 6 C px 32 -0.949044 6 C py - 8 0.939463 1 C py 7 0.857945 1 C px + 39 -1.061371 9 H s 50 1.062797 11 H s + 20 0.972948 3 H s 48 -0.830970 10 C pz + 22 -0.820139 4 H s 9 0.756555 1 C pz + 47 -0.571319 10 C py 8 0.345779 1 C py + 52 0.260046 12 H s 45 -0.246208 10 C s - Vector 28 Occ=0.000000D+00 E= 4.194444D-01 - MO Center= 4.7D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353152D-01 + MO Center= 2.3D-01, -1.1D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.079462 2 C py 45 -2.941357 10 C s - 47 2.766692 10 C py 15 2.279930 2 C s - 7 0.888957 1 C px 31 -0.815363 6 C px - 37 0.588192 8 H s 6 0.559531 1 C s - 22 0.538431 4 H s 32 -0.388633 6 C py + 52 -1.044771 12 H s 24 1.034916 5 H s + 46 0.838571 10 C px 35 -0.771120 7 H s + 37 0.719341 8 H s 8 0.672230 1 C py + 22 -0.614669 4 H s 50 0.559036 11 H s + 45 0.510892 10 C s 32 -0.475185 6 C py - Vector 29 Occ=0.000000D+00 E= 6.531324D-01 - MO Center= -1.0D-01, -4.5D-01, 5.8D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.532549D-01 + MO Center= -2.5D-01, -2.6D-02, -9.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.596102 6 C px 8 0.583833 1 C py - 27 -0.456367 6 C px 43 0.385123 10 C py - 21 -0.370858 4 H s 7 -0.368014 1 C px - 3 0.358778 1 C px 4 -0.353343 1 C py - 36 -0.337315 8 H s 23 0.285636 5 H s + 15 2.866261 2 C s 6 -1.127726 1 C s + 45 -1.059586 10 C s 7 -0.990392 1 C px + 47 0.948237 10 C py 30 -0.726552 6 C s + 16 -0.605389 2 C px 8 -0.533700 1 C py + 48 -0.420085 10 C pz 18 -0.360902 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.458023D-01 + MO Center= 2.8D-01, -1.5D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797045 2 C py 16 1.318789 2 C px + 7 1.287542 1 C px 32 -1.189324 6 C py + 45 -1.170370 10 C s 37 1.141222 8 H s + 47 1.133632 10 C py 6 1.119804 1 C s + 35 -1.089273 7 H s 18 -0.785148 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.334886D-01 + MO Center= 1.1D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.904797 6 C s 16 -2.599536 2 C px + 31 -2.422309 6 C px 15 -2.323214 2 C s + 17 1.243401 2 C py 32 1.183779 6 C py + 18 -1.167125 2 C pz 33 -1.009799 6 C pz + 8 -0.856444 1 C py 46 0.816084 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.500194D-01 + MO Center= -3.9D-01, 8.3D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.589769 10 C px 8 0.562123 1 C py + 42 0.457496 10 C px 4 -0.445970 1 C py + 9 -0.374214 1 C pz 23 0.368921 5 H s + 51 0.354206 12 H s 47 -0.320074 10 C py + 27 -0.310975 6 C px 15 -0.287414 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.902624D-01 + MO Center= -3.2D-01, -5.1D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.058657 1 C px 3 -0.691136 1 C px + 32 -0.588725 6 C py 16 0.585769 2 C px + 46 -0.453145 10 C px 31 -0.408428 6 C px + 48 -0.363789 10 C pz 6 0.337980 1 C s + 47 0.308731 10 C py 27 0.302615 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.023520D-01 + MO Center= 3.8D-01, -5.4D-02, 3.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.796212 10 C py 29 -0.594776 6 C pz + 9 0.568327 1 C pz 33 0.530048 6 C pz + 43 -0.442403 10 C py 14 -0.391743 2 C pz + 17 0.361429 2 C py 16 -0.357960 2 C px + 49 -0.282453 11 H s 5 -0.266672 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156063D-01 + MO Center= 1.6D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.713274 10 C py 16 0.707173 2 C px + 48 0.668893 10 C pz 15 -0.613549 2 C s + 8 0.607954 1 C py 7 0.503905 1 C px + 43 0.502213 10 C py 44 -0.474338 10 C pz + 30 -0.433806 6 C s 18 0.425476 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677389D-01 + MO Center= -3.5D-01, 1.3D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.909781 10 C pz 9 -0.798850 1 C pz + 8 -0.573269 1 C py 44 -0.564724 10 C pz + 47 0.553909 10 C py 5 0.480719 1 C pz + 19 -0.346311 3 H s 38 0.342101 9 H s + 4 0.331570 1 C py 21 0.307676 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.135522D-01 + MO Center= 6.5D-01, -2.9D-01, 3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.756161 6 C pz 29 -0.667400 6 C pz + 32 0.513480 6 C py 17 -0.484449 2 C py + 28 -0.456164 6 C py 16 0.424053 2 C px + 48 -0.396164 10 C pz 30 -0.370988 6 C s + 14 0.336251 2 C pz 9 -0.286552 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.425288D-01 + MO Center= 3.0D-01, -1.5D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882752 2 C py 16 0.710321 2 C px + 47 0.698124 10 C py 13 -0.644969 2 C py + 48 -0.511247 10 C pz 8 0.504678 1 C py + 34 0.481709 7 H s 7 0.471521 1 C px + 30 -0.382730 6 C s 51 -0.359654 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.513709D-01 + MO Center= 9.6D-01, -5.3D-01, 5.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650753 8 H s 7 0.643656 1 C px + 12 -0.558890 2 C px 31 0.540840 6 C px + 30 0.504905 6 C s 34 -0.464932 7 H s + 27 -0.436034 6 C px 17 0.429972 2 C py + 16 0.387223 2 C px 46 0.368148 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.872255D-01 + MO Center= -7.5D-02, -1.7D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.528444 2 C pz 16 1.207308 2 C px + 30 -1.074002 6 C s 9 -1.052494 1 C pz + 46 -0.762459 10 C px 45 0.740566 10 C s + 6 0.644641 1 C s 14 -0.594135 2 C pz + 48 -0.496295 10 C pz 20 -0.474593 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.345760D-01 + MO Center= -1.7D-01, -1.6D-02, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.195963 2 C px 8 1.179420 1 C py + 17 -1.060397 2 C py 48 0.965993 10 C pz + 30 -0.879462 6 C s 46 -0.866603 10 C px + 9 0.735234 1 C pz 22 -0.713638 4 H s + 50 -0.709170 11 H s 47 0.704061 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.749628D-01 + MO Center= -6.1D-01, 8.2D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943846 2 C px 30 -0.800935 6 C s + 18 0.633817 2 C pz 19 0.519349 3 H s + 8 0.500049 1 C py 38 0.493468 9 H s + 17 -0.484146 2 C py 20 -0.481607 3 H s + 21 0.479767 4 H s 49 0.462081 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.944191D-01 + MO Center= 1.7D-01, 3.8D-04, -4.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.382587 10 C px 17 -1.031805 2 C py + 16 -0.875946 2 C px 52 -0.857750 12 H s + 8 0.814173 1 C py 9 -0.773575 1 C pz + 6 -0.759461 1 C s 24 0.736892 5 H s + 37 -0.700796 8 H s 35 0.683041 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042428D+00 + MO Center= -5.9D-01, 2.8D-02, -3.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.799868 3 H s 18 0.695723 2 C pz + 19 -0.619541 3 H s 39 0.568860 9 H s + 50 -0.563182 11 H s 21 0.507120 4 H s + 38 -0.505963 9 H s 49 0.497268 11 H s + 37 -0.485475 8 H s 22 -0.477927 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054895D+00 + MO Center= 6.8D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.398283 6 C py 35 1.247186 7 H s + 37 -1.218481 8 H s 31 0.861434 6 C px + 46 -0.784531 10 C px 22 0.736735 4 H s + 28 -0.693425 6 C py 8 -0.587912 1 C py + 52 0.552589 12 H s 33 -0.546702 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.081416D+00 + MO Center= -6.7D-01, 3.4D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.105939 9 H s 20 -0.963053 3 H s + 50 -0.823406 11 H s 22 0.758426 4 H s + 38 -0.714613 9 H s 19 0.573503 3 H s + 9 -0.523508 1 C pz 48 0.515098 10 C pz + 49 0.487576 11 H s 44 -0.434872 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088883D+00 + MO Center= -3.3D-01, -2.7D-01, 1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.841538 5 H s 24 -0.645300 5 H s + 51 -0.622405 12 H s 32 -0.611583 6 C py + 31 -0.500980 6 C px 46 0.501009 10 C px + 17 -0.455226 2 C py 49 0.424267 11 H s + 16 -0.416367 2 C px 21 -0.400355 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114428D+00 + MO Center= 3.1D-01, -9.1D-02, 9.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.952090 5 H s 52 0.855243 12 H s + 51 -0.797538 12 H s 23 -0.683641 5 H s + 35 -0.626252 7 H s 37 -0.599163 8 H s + 31 0.585027 6 C px 30 0.480035 6 C s + 6 -0.453139 1 C s 27 -0.388739 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148360D+00 + MO Center= -4.4D-01, 4.4D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.928950 10 C py 52 -0.916959 12 H s + 24 0.694185 5 H s 8 0.676381 1 C py + 46 0.605320 10 C px 6 -0.581264 1 C s + 50 -0.576089 11 H s 49 0.517796 11 H s + 38 0.514062 9 H s 39 -0.470423 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.165369D+00 + MO Center= 1.3D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.703071 2 C px 30 -1.639621 6 C s + 31 1.415575 6 C px 17 -1.367259 2 C py + 18 1.229152 2 C pz 45 0.780124 10 C s + 35 -0.737998 7 H s 8 0.684891 1 C py + 37 -0.680477 8 H s 15 0.676129 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427173D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.314967 6 C s 26 -1.256869 6 C s + 11 -0.927058 2 C s 15 0.890640 2 C s + 16 -0.830828 2 C px 37 -0.624556 8 H s + 35 -0.597052 7 H s 45 0.547486 10 C s + 2 -0.544410 1 C s 41 -0.538009 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514582D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088143 2 C py 32 -2.255774 6 C py + 16 2.229863 2 C px 45 -1.552628 10 C s + 31 -1.414071 6 C px 18 -1.338521 2 C pz + 6 1.308830 1 C s 33 1.021952 6 C pz + 7 0.832812 1 C px 35 -0.809579 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749268D+00 + MO Center= 4.5D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.675300 6 C s 6 -2.113465 1 C s + 16 -1.821924 2 C px 45 -1.785064 10 C s + 15 -1.715390 2 C s 26 -1.294954 6 C s + 41 0.969425 10 C s 2 0.956766 1 C s + 31 -0.852385 6 C px 32 0.698402 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907351D+00 + MO Center= 9.7D-02, -3.2D-02, 3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.032738 2 C s 45 -2.869326 10 C s + 6 -2.415585 1 C s 30 -2.285103 6 C s + 11 -1.642235 2 C s 41 1.014650 10 C s + 2 0.846393 1 C s 31 0.607854 6 C px + 7 -0.572172 1 C px 47 0.518061 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040062D+00 + MO Center= -5.7D-01, 1.1D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.197940 1 C s 45 -3.897344 10 C s + 17 2.177354 2 C py 16 1.630963 2 C px + 2 -1.542110 1 C s 41 1.451222 10 C s + 18 -0.905979 2 C pz 32 -0.824890 6 C py + 7 0.776713 1 C px 47 0.737185 10 C py center of mass -------------- - x = -0.01867592 y = 0.05871507 z = 0.09985992 + x = 0.16298702 y = -0.23426023 z = 0.10633373 moments of inertia (a.u.) ------------------ - 199.247216261444 -8.227829392316 17.258092591981 - -8.227829392316 211.799401094446 2.618339690226 - 17.258092591981 2.618339690226 384.081756921595 + 211.148744997247 -22.697959922136 -22.416009995149 + -22.697959922136 249.606128428872 76.164825712878 + -22.416009995149 76.164825712878 340.859682046740 Multipole analysis of the density --------------------------------- @@ -101194,19 +173426,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.035422 0.312203 0.312203 -0.659828 - 1 0 1 0 -0.202842 -0.326122 -0.326122 0.449401 - 1 0 0 1 -0.129093 -1.350382 -1.350382 2.571672 + 1 1 0 0 -0.157754 -2.124887 -2.124887 4.092020 + 1 0 1 0 0.046773 3.544038 3.544038 -7.041303 + 1 0 0 1 -0.122722 -1.360551 -1.360551 2.598379 - 2 2 0 0 -18.876813 -74.435958 -74.435958 129.995102 - 2 1 1 0 0.132903 -2.569084 -2.569084 5.271071 - 2 1 0 1 -0.099914 5.442990 5.442990 -10.985894 - 2 0 2 0 -19.371168 -69.425815 -69.425815 119.480462 - 2 0 1 1 -0.347483 0.844353 0.844353 -2.036188 - 2 0 0 2 -20.851378 -16.789787 -16.789787 12.728196 + 2 2 0 0 -19.098139 -71.354046 -71.354046 123.609953 + 2 1 1 0 0.313828 -6.995088 -6.995088 14.304003 + 2 1 0 1 0.085628 -6.809686 -6.809686 13.704999 + 2 0 2 0 -19.400974 -60.354018 -60.354018 101.307063 + 2 0 1 1 -0.665113 23.932521 23.932521 -48.530156 + 2 0 0 2 -20.481739 -31.171849 -31.171849 41.861960 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -101227,28 +173520,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.447122 -1.279230 0.301969 0.001051 -0.002375 -0.001911 - 2 C -0.032751 0.270095 0.305521 0.000500 -0.000373 0.004311 - 3 H -2.776340 -2.112942 -1.586660 -0.002448 -0.003426 -0.002838 - 4 H -4.061002 -0.087435 0.769320 0.004058 0.001018 -0.001413 - 5 H -2.328002 -2.876476 1.623336 0.000883 -0.003337 -0.001637 - 6 C 2.303732 -1.281407 -0.135189 -0.000367 0.001582 0.002516 - 7 H 2.380163 -2.990721 1.032680 0.000990 0.000856 0.004413 - 8 H 4.059005 -0.217374 0.110135 0.001418 -0.001110 0.000372 - 9 H 2.036878 -1.704911 -2.140063 -0.013921 0.015700 0.003572 - 10 C 0.111967 2.767408 0.032752 0.002439 -0.001190 -0.003432 - 11 H -1.545607 3.966007 0.048225 0.000159 -0.003058 0.000154 - 12 H 1.960119 3.612063 -0.315624 0.005239 -0.004288 -0.004107 + 1 C -2.257616 -1.549800 0.367283 0.000163 0.000832 -0.001016 + 2 C 0.307004 -0.285418 0.265052 -0.000724 0.000904 0.000353 + 3 H -2.873656 -2.069872 -1.548975 -0.000684 -0.000215 -0.000396 + 4 H -3.693542 -0.264290 1.131700 -0.000363 -0.000089 -0.001198 + 5 H -2.202238 -3.261293 1.518221 0.000733 0.001199 -0.001029 + 6 C 2.419064 -1.313439 1.164967 -0.000574 0.000424 -0.002691 + 7 H 2.424980 -3.104762 2.152157 -0.000515 0.002052 -0.000915 + 8 H 4.221991 -0.368353 0.911685 -0.000959 0.000941 -0.002130 + 9 H 0.003852 1.570259 -3.194306 0.003018 -0.008587 0.004291 + 10 C 0.373711 2.134583 -1.235802 -0.000344 0.000226 0.002047 + 11 H -1.062583 3.484135 -0.589809 0.001108 0.001469 0.002796 + 12 H 2.220241 3.057320 -1.151291 -0.000859 0.000844 -0.000111 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.36391607306109 + neb: final energy -156.37140055144539 neb: running bead 4 NWChem DFT Module @@ -101258,6 +173551,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -101274,9 +173577,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -101305,7 +173608,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -101317,318 +173620,569 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 710.9 - Time prior to 1st pass: 710.9 + Time after variat. SCF: 116.5 + Time prior to 1st pass: 116.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3304943890 -2.77D+02 1.09D-04 2.29D-05 711.5 - d= 0,ls=0.0,diis 2 -156.3304984182 -4.03D-06 4.69D-05 2.51D-06 711.8 - d= 0,ls=0.0,diis 3 -156.3304984238 -5.57D-09 2.45D-05 2.56D-06 712.1 - d= 0,ls=0.0,diis 4 -156.3304987438 -3.20D-07 5.63D-06 1.33D-07 712.4 - d= 0,ls=0.0,diis 5 -156.3304987601 -1.63D-08 1.51D-06 6.95D-09 712.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3304987611 -9.69D-10 3.05D-07 1.60D-10 713.0 - d= 0,ls=0.0,diis 7 -156.3304987611 -2.25D-11 1.52D-07 1.81D-11 713.3 + d= 0,ls=0.0,diis 1 -156.3723561149 -2.76D+02 9.10D-06 1.87D-07 116.6 + d= 0,ls=0.0,diis 2 -156.3723561445 -2.96D-08 1.98D-06 3.58D-09 116.6 - Total DFT energy = -156.330498761085 - One electron energy = -446.897795682134 - Coulomb energy = 194.707245001576 - Exchange-Corr. energy = -24.593758761190 - Nuclear repulsion energy = 120.453810680662 + Total DFT energy = -156.372356144518 + One electron energy = -444.916134068543 + Coulomb energy = 193.726758955158 + Exchange-Corr. energy = -24.594362394848 + Nuclear repulsion energy = 119.411381363715 - Numeric. integr. density = 32.000021855282 + Numeric. integr. density = 31.999998536304 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009498D+01 - MO Center= 5.4D-02, 1.5D+00, -1.7D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012944D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985372 10 C s + 10 0.985516 2 C s 11 0.110022 2 C s + 15 -0.095135 2 C s 30 0.033012 6 C s - Vector 5 Occ=2.000000D+00 E=-8.190052D-01 - MO Center= 1.1D-01, 4.5D-02, 2.2D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011304D+01 + MO Center= -1.1D+00, -7.3D-01, 1.6D-01, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.362002 2 C s 30 0.258455 6 C s - 6 0.196980 1 C s 45 0.165566 10 C s - 10 -0.162929 2 C s 11 0.163247 2 C s + 1 0.964192 1 C s 40 -0.207581 10 C s + 2 0.110549 1 C s 6 -0.094365 1 C s + 45 0.027871 10 C s 41 -0.025953 10 C s - Vector 6 Occ=2.000000D+00 E=-6.949606D-01 - MO Center= -6.3D-01, -5.1D-01, 9.5D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011178D+01 + MO Center= 1.4D-01, 1.0D+00, -6.2D-01, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.556098 1 C s 30 -0.310128 6 C s - 1 -0.181907 1 C s 2 0.171988 1 C s + 40 0.963925 10 C s 1 0.206403 1 C s + 41 0.109516 10 C s 45 -0.090312 10 C s - Vector 7 Occ=2.000000D+00 E=-6.743287D-01 - MO Center= 3.6D-01, 4.6D-01, 1.3D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010104D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.422147 10 C s 30 0.400965 6 C s - 13 -0.196598 2 C py 41 -0.170538 10 C s - 40 0.163800 10 C s + 25 0.985101 6 C s 26 0.106455 6 C s + 30 -0.080957 6 C s 15 0.025175 2 C s - Vector 8 Occ=2.000000D+00 E=-5.165964D-01 - MO Center= 1.8D-01, 3.0D-01, 6.3D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.038389D-01 + MO Center= 1.1D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.479976 2 C s 45 -0.284341 10 C s - 30 -0.236550 6 C s 43 -0.188835 10 C py - 6 -0.184194 1 C s 27 -0.162040 6 C px + 15 0.333595 2 C s 45 0.240470 10 C s + 6 0.238879 1 C s 30 0.196998 6 C s + 11 0.171468 2 C s 10 -0.162086 2 C s + 26 0.112830 6 C s 25 -0.102153 6 C s + 40 -0.100885 10 C s 41 0.100337 10 C s - Vector 9 Occ=2.000000D+00 E=-4.635672D-01 - MO Center= 2.6D-01, -1.9D-01, 7.0D-03, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.904540D-01 + MO Center= -5.3D-01, -3.5D-03, -1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.179679 10 C px 29 0.177610 6 C pz - 28 -0.158179 6 C py 34 0.156759 7 H s - 12 -0.150231 2 C px + 6 0.492344 1 C s 45 -0.427505 10 C s + 1 -0.161343 1 C s 2 0.152615 1 C s + 40 0.139849 10 C s 41 -0.131756 10 C s + 13 -0.100999 2 C py 23 0.097845 5 H s + 12 -0.094941 2 C px 19 0.091622 3 H s - Vector 10 Occ=2.000000D+00 E=-4.450815D-01 - MO Center= -5.4D-03, 2.4D-01, 1.1D-01, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.787566D-01 + MO Center= 4.7D-01, -1.5D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222675 10 C py 13 0.217544 2 C py - 27 0.186868 6 C px 3 -0.185039 1 C px - 45 -0.156514 10 C s 17 0.154540 2 C py + 30 0.415526 6 C s 45 -0.339718 10 C s + 6 -0.237481 1 C s 26 0.172432 6 C s + 25 -0.163637 6 C s 12 0.154222 2 C px + 40 0.110768 10 C s 41 -0.106142 10 C s + 34 0.095721 7 H s 36 0.093400 8 H s - Vector 11 Occ=2.000000D+00 E=-4.339772D-01 - MO Center= -1.7D-01, 1.6D-03, 1.2D-02, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-5.205233D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.206849 10 C px 29 0.180326 6 C pz - 5 0.163182 1 C pz 4 -0.152858 1 C py - 23 0.151364 5 H s + 15 0.464896 2 C s 30 -0.282776 6 C s + 6 -0.188221 1 C s 45 -0.186376 10 C s + 27 -0.178993 6 C px 3 0.141852 1 C px + 43 -0.140065 10 C py 11 0.138525 2 C s + 10 -0.134411 2 C s 34 -0.127526 7 H s - Vector 12 Occ=2.000000D+00 E=-3.930220D-01 - MO Center= -7.3D-01, -5.9D-01, -1.0D-01, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-4.513750D-01 + MO Center= 4.5D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.303756 1 C pz 9 0.242379 1 C pz - 19 -0.214663 3 H s 20 -0.202949 3 H s - 29 -0.162202 6 C pz + 28 0.224695 6 C py 3 -0.174428 1 C px + 34 -0.153590 7 H s 13 0.151500 2 C py + 32 0.144346 6 C py 12 0.133862 2 C px + 36 0.134017 8 H s 42 0.129515 10 C px + 35 -0.123205 7 H s 27 0.122210 6 C px - Vector 13 Occ=2.000000D+00 E=-3.735691D-01 - MO Center= -3.7D-01, 6.0D-02, 1.9D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.441303D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.266694 1 C py 42 0.221979 10 C px - 8 0.209775 1 C py 23 -0.186275 5 H s - 24 -0.182639 5 H s 51 0.168896 12 H s - 52 0.164767 12 H s 46 0.161193 10 C px + 4 0.197296 1 C py 27 0.196212 6 C px + 12 -0.177788 2 C px 42 -0.176734 10 C px + 23 -0.155588 5 H s 51 -0.144583 12 H s + 8 0.141411 1 C py 46 -0.130017 10 C px + 43 -0.127179 10 C py 30 0.125411 6 C s - Vector 14 Occ=2.000000D+00 E=-3.562615D-01 - MO Center= 5.2D-01, -3.7D-01, 1.2D-01, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.310379D-01 + MO Center= -5.4D-01, 2.0D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.225496 6 C py 3 0.207831 1 C px - 13 -0.203895 2 C py 37 0.201422 8 H s - 36 0.191220 8 H s 32 0.180919 6 C py - 43 0.167277 10 C py 7 0.156947 1 C px - 27 0.156865 6 C px 35 -0.157239 7 H s + 44 0.212826 10 C pz 5 0.201260 1 C pz + 48 0.156761 10 C pz 38 -0.150060 9 H s + 9 0.147406 1 C pz 19 -0.137615 3 H s + 39 -0.137087 9 H s 4 0.133310 1 C py + 43 0.132529 10 C py 14 0.131780 2 C pz - Vector 15 Occ=2.000000D+00 E=-3.236296D-01 - MO Center= 1.7D-01, 7.2D-02, 3.5D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.847663D-01 + MO Center= -7.3D-01, 1.8D-01, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.275541 2 C px 16 0.206814 2 C px - 27 -0.195505 6 C px 3 -0.182169 1 C px - 28 0.177406 6 C py 50 0.155810 11 H s - 7 -0.154421 1 C px 29 0.154585 6 C pz - 31 -0.152877 6 C px + 5 0.250932 1 C pz 44 -0.221749 10 C pz + 9 0.200693 1 C pz 48 -0.176363 10 C pz + 19 -0.174894 3 H s 38 0.170367 9 H s + 20 -0.159278 3 H s 43 -0.156064 10 C py + 39 0.153259 9 H s 21 0.150986 4 H s - Vector 16 Occ=2.000000D+00 E=-2.275477D-01 - MO Center= 9.7D-02, 6.7D-01, 7.8D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692191D-01 + MO Center= -9.9D-02, -2.5D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.374091 10 C pz 44 0.343129 10 C pz - 18 0.318802 2 C pz 14 0.289775 2 C pz - 29 -0.158022 6 C pz 33 -0.155975 6 C pz + 42 0.217814 10 C px 4 0.207020 1 C py + 23 -0.185039 5 H s 24 -0.175009 5 H s + 46 0.169565 10 C px 8 0.164838 1 C py + 51 0.155048 12 H s 52 0.146159 12 H s + 27 -0.142464 6 C px 5 -0.135743 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.019253D-02 - MO Center= -7.7D-02, 5.5D-01, 2.8D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.647813D-01 + MO Center= 4.8D-02, 2.0D-01, -9.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.648401 2 C pz 48 -0.598010 10 C pz - 20 0.446167 3 H s 14 0.374123 2 C pz - 39 0.366920 9 H s 44 -0.311216 10 C pz - 6 -0.213468 1 C s 9 0.161140 1 C pz - 37 -0.159157 8 H s + 12 0.232821 2 C px 42 -0.216094 10 C px + 3 -0.193408 1 C px 27 -0.192790 6 C px + 46 -0.182604 10 C px 7 -0.148661 1 C px + 16 0.145725 2 C px 50 0.136028 11 H s + 51 -0.134974 12 H s 52 -0.129155 12 H s - Vector 18 Occ=0.000000D+00 E= 1.099565D-01 - MO Center= 2.4D-01, -5.7D-01, -6.9D-02, r^2= 5.3D+00 + Vector 15 Occ=2.000000D+00 E=-3.339768D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.179998 6 C s 6 1.080204 1 C s - 39 -0.795934 9 H s 24 -0.726342 5 H s - 35 -0.710548 7 H s 20 -0.507027 3 H s - 45 0.497789 10 C s 52 -0.493158 12 H s - 37 -0.465594 8 H s 22 -0.459796 4 H s + 13 0.232084 2 C py 43 -0.213339 10 C py + 3 -0.196304 1 C px 47 -0.165783 10 C py + 17 0.159710 2 C py 4 -0.157299 1 C py + 35 0.155641 7 H s 37 -0.152778 8 H s + 7 -0.150459 1 C px 12 0.150775 2 C px - Vector 19 Occ=0.000000D+00 E= 1.521897D-01 - MO Center= 3.6D-01, 3.4D-02, 6.4D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.412578D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.918485 4 H s 37 0.906350 8 H s - 39 -0.682841 9 H s 52 0.670857 12 H s - 6 -0.629810 1 C s 32 -0.584474 6 C py - 35 -0.578832 7 H s 45 -0.562803 10 C s - 8 -0.497487 1 C py 31 -0.480102 6 C px + 33 0.332867 6 C pz 29 0.306388 6 C pz + 18 0.273803 2 C pz 14 0.264805 2 C pz + 32 0.177120 6 C py 28 0.165561 6 C py + 13 0.152276 2 C py 17 0.148350 2 C py + 39 0.130462 9 H s 20 0.128721 3 H s - Vector 20 Occ=0.000000D+00 E= 1.672323D-01 - MO Center= 3.8D-02, 4.4D-01, 4.9D-02, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.556989D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.088906 11 H s 35 0.734633 7 H s - 46 0.704932 10 C px 33 -0.590636 6 C pz - 52 -0.592766 12 H s 39 -0.589239 9 H s - 22 0.579864 4 H s 7 0.562427 1 C px - 37 -0.549225 8 H s 32 0.380618 6 C py + 33 -0.557181 6 C pz 18 0.521627 2 C pz + 14 0.321884 2 C pz 17 0.309831 2 C py + 20 0.305957 3 H s 32 -0.303540 6 C py + 39 0.302996 9 H s 29 -0.295462 6 C pz + 22 -0.223222 4 H s 50 -0.207299 11 H s - Vector 21 Occ=0.000000D+00 E= 1.721730D-01 - MO Center= -2.1D-01, -1.6D-01, -9.2D-02, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.199587D-01 + MO Center= -2.1D-01, 5.3D-02, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.886127 5 H s 52 0.889646 12 H s - 39 -0.827804 9 H s 22 -0.727863 4 H s - 45 -0.696398 10 C s 30 0.679085 6 C s - 20 -0.606061 3 H s 9 -0.543974 1 C pz - 7 -0.537409 1 C px 33 -0.538278 6 C pz + 6 1.256533 1 C s 45 1.225784 10 C s + 52 -0.686388 12 H s 24 -0.664953 5 H s + 22 -0.658971 4 H s 30 0.648512 6 C s + 50 -0.640705 11 H s 20 -0.628752 3 H s + 39 -0.615497 9 H s 37 -0.545860 8 H s - Vector 22 Occ=0.000000D+00 E= 1.797599D-01 - MO Center= -5.5D-01, -7.3D-01, -3.5D-02, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.583971D-01 + MO Center= -1.0D-01, 2.4D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.870180 1 C s 30 -1.083663 6 C s - 24 -1.056920 5 H s 20 -1.014578 3 H s - 39 0.569034 9 H s 45 -0.542837 10 C s - 37 0.521563 8 H s 35 0.499595 7 H s - 22 -0.447553 4 H s 50 0.435854 11 H s + 52 -0.863507 12 H s 46 0.808727 10 C px + 24 -0.731473 5 H s 50 0.708109 11 H s + 22 0.671144 4 H s 39 0.634183 9 H s + 37 -0.584838 8 H s 20 0.530953 3 H s + 8 -0.487132 1 C py 7 0.447446 1 C px - Vector 23 Occ=0.000000D+00 E= 2.015459D-01 - MO Center= 8.3D-01, 2.8D-01, 1.5D-01, r^2= 5.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.671670D-01 + MO Center= 4.6D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.358936 6 C s 45 -1.313239 10 C s - 37 -1.057433 8 H s 50 0.912646 11 H s - 35 -0.860610 7 H s 52 0.735192 12 H s - 33 0.692597 6 C pz 39 0.409729 9 H s - 17 0.406732 2 C py 15 -0.383791 2 C s + 35 1.056168 7 H s 37 -0.850051 8 H s + 32 0.676986 6 C py 24 0.618542 5 H s + 8 0.553948 1 C py 6 0.540901 1 C s + 45 -0.535708 10 C s 22 -0.449585 4 H s + 50 0.415521 11 H s 20 -0.402035 3 H s - Vector 24 Occ=0.000000D+00 E= 2.095023D-01 - MO Center= -9.1D-01, -5.8D-01, -2.0D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.837783D-01 + MO Center= -6.2D-01, 3.3D-02, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.287522 3 H s 9 1.128974 1 C pz - 22 -0.930826 4 H s 39 -0.654024 9 H s - 45 -0.623402 10 C s 24 -0.586978 5 H s - 15 0.526791 2 C s 35 0.520020 7 H s - 33 -0.496136 6 C pz 30 -0.392467 6 C s + 6 1.709092 1 C s 45 -1.555228 10 C s + 24 -0.898545 5 H s 20 -0.822677 3 H s + 39 0.787325 9 H s 52 0.728183 12 H s + 50 0.707875 11 H s 22 -0.691339 4 H s + 37 0.301207 8 H s 7 -0.284248 1 C px - Vector 25 Occ=0.000000D+00 E= 2.343828D-01 - MO Center= -7.1D-02, 2.0D-02, 2.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.899854D-01 + MO Center= 5.0D-01, -2.6D-01, -3.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -0.969624 11 H s 32 0.959491 6 C py - 35 0.925283 7 H s 24 -0.878164 5 H s - 22 0.838480 4 H s 8 -0.738647 1 C py - 37 -0.724604 8 H s 46 -0.680359 10 C px - 52 0.591123 12 H s 30 0.580094 6 C s + 30 1.389299 6 C s 37 -0.874227 8 H s + 35 -0.834293 7 H s 45 -0.828640 10 C s + 39 0.800182 9 H s 52 0.585735 12 H s + 20 0.542827 3 H s 22 -0.538818 4 H s + 24 0.519719 5 H s 6 -0.467068 1 C s - Vector 26 Occ=0.000000D+00 E= 2.574601D-01 - MO Center= -1.9D-01, -3.5D-01, 6.7D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.005542D-01 + MO Center= -3.7D-01, -3.1D-01, 1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.764576 2 C s 6 -1.177271 1 C s - 31 1.107869 6 C px 30 -0.953747 6 C s - 7 -0.916808 1 C px 8 -0.728840 1 C py - 17 -0.687143 2 C py 45 -0.676957 10 C s - 37 -0.511879 8 H s 47 0.407186 10 C py + 30 1.152889 6 C s 20 -0.931100 3 H s + 22 0.897622 4 H s 9 -0.885839 1 C pz + 35 -0.731017 7 H s 50 0.618707 11 H s + 37 -0.571042 8 H s 45 -0.532320 10 C s + 48 -0.504999 10 C pz 24 0.456208 5 H s - Vector 27 Occ=0.000000D+00 E= 3.375213D-01 - MO Center= 1.9D-01, 3.0D-01, -6.0D-04, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.054207D-01 + MO Center= -6.7D-01, 5.5D-01, -5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.200666 2 C px 46 -1.442871 10 C px - 30 -1.216774 6 C s 52 1.205293 12 H s - 31 1.038254 6 C px 50 -1.029344 11 H s - 6 0.993961 1 C s 8 0.914208 1 C py - 32 -0.876495 6 C py 7 0.782081 1 C px + 50 -1.112428 11 H s 39 1.084451 9 H s + 20 -0.881254 3 H s 48 0.850748 10 C pz + 22 0.799053 4 H s 9 -0.679706 1 C pz + 47 0.605364 10 C py 8 -0.361517 1 C py + 30 -0.295598 6 C s 35 0.259726 7 H s - Vector 28 Occ=0.000000D+00 E= 4.053449D-01 - MO Center= 4.7D-02, 1.2D+00, 1.2D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.350184D-01 + MO Center= 2.5D-01, -5.3D-02, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.992172 2 C py 45 -2.944760 10 C s - 47 2.657305 10 C py 15 2.299692 2 C s - 7 0.857767 1 C px 31 -0.720080 6 C px - 6 0.578438 1 C s 37 0.539509 8 H s - 48 -0.506354 10 C pz 22 0.434692 4 H s + 52 -1.076936 12 H s 24 1.009549 5 H s + 46 0.857624 10 C px 37 0.751127 8 H s + 35 -0.714065 7 H s 8 0.659131 1 C py + 22 -0.619978 4 H s 50 0.544686 11 H s + 32 -0.467606 6 C py 7 -0.448836 1 C px - Vector 29 Occ=0.000000D+00 E= 6.507333D-01 - MO Center= -5.4D-02, -5.7D-01, 4.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.508358D-01 + MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.701765 6 C px 8 0.599443 1 C py - 27 -0.446390 6 C px 7 -0.417455 1 C px - 3 0.413335 1 C px 21 -0.350280 4 H s - 43 0.344440 10 C py 36 -0.338881 8 H s - 15 0.325969 2 C s 4 -0.315799 1 C py + 15 2.855087 2 C s 6 -1.145911 1 C s + 45 -1.033661 10 C s 7 -0.972383 1 C px + 47 0.918309 10 C py 30 -0.707450 6 C s + 16 -0.603645 2 C px 8 -0.545489 1 C py + 48 -0.474421 10 C pz 18 -0.352005 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.455092D-01 + MO Center= 2.7D-01, -1.8D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.798608 2 C py 7 1.295935 1 C px + 16 1.283639 2 C px 32 -1.161700 6 C py + 37 1.129810 8 H s 45 -1.125850 10 C s + 6 1.119272 1 C s 47 1.122270 10 C py + 35 -1.082015 7 H s 18 -0.792687 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.341046D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.880211 6 C s 16 -2.597485 2 C px + 31 -2.404731 6 C px 15 -2.322238 2 C s + 17 1.214368 2 C py 32 1.197753 6 C py + 18 -1.184576 2 C pz 33 -1.048008 6 C pz + 8 -0.857908 1 C py 46 0.813078 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.494402D-01 + MO Center= -3.7D-01, 7.7D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.598393 10 C px 8 0.559342 1 C py + 42 0.459374 10 C px 4 -0.441207 1 C py + 9 -0.377365 1 C pz 23 0.370821 5 H s + 51 0.353665 12 H s 27 -0.315448 6 C px + 47 -0.290941 10 C py 5 0.273233 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.905177D-01 + MO Center= -2.4D-01, -4.2D-01, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.024104 1 C px 3 -0.665088 1 C px + 32 -0.610184 6 C py 16 0.511833 2 C px + 46 -0.452381 10 C px 47 0.424796 10 C py + 31 -0.406087 6 C px 48 -0.371641 10 C pz + 34 -0.307695 7 H s 6 0.306050 1 C s + + Vector 31 Occ=0.000000D+00 E= 7.006511D-01 + MO Center= 3.3D-01, -1.0D-01, 4.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.744122 10 C py 29 -0.582993 6 C pz + 9 0.565746 1 C pz 33 0.497943 6 C pz + 43 -0.421554 10 C py 16 -0.411029 2 C px + 14 -0.396440 2 C pz 17 0.327204 2 C py + 15 0.278551 2 C s 7 -0.269707 1 C px + + Vector 32 Occ=0.000000D+00 E= 7.131944D-01 + MO Center= 1.3D-01, 2.0D-01, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.728407 10 C py 16 0.709681 2 C px + 48 0.682269 10 C pz 15 -0.654062 2 C s + 8 0.607317 1 C py 7 0.521089 1 C px + 43 0.497572 10 C py 44 -0.464443 10 C pz + 18 0.441296 2 C pz 30 -0.432983 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.677138D-01 + MO Center= -3.8D-01, 1.1D-01, -8.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.890613 10 C pz 9 0.847467 1 C pz + 8 0.561739 1 C py 44 0.543659 10 C pz + 47 -0.508235 10 C py 5 -0.499702 1 C pz + 19 0.345034 3 H s 38 -0.344835 9 H s + 4 -0.337875 1 C py 21 -0.303911 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.118428D-01 + MO Center= 6.8D-01, -3.5D-01, 3.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.797965 6 C pz 29 -0.704176 6 C pz + 32 0.496664 6 C py 28 -0.442496 6 C py + 17 -0.406128 2 C py 16 0.357295 2 C px + 14 0.347254 2 C pz 48 -0.329448 10 C pz + 18 -0.298356 2 C pz 9 -0.274704 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.409884D-01 + MO Center= 1.8D-01, -1.9D-01, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.999172 2 C py 47 0.762242 10 C py + 13 -0.647560 2 C py 16 0.609070 2 C px + 7 0.591256 1 C px 48 -0.512321 10 C pz + 8 0.472696 1 C py 34 0.460517 7 H s + 18 -0.374393 2 C pz 23 0.366829 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.510167D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.661873 8 H s 31 -0.615684 6 C px + 7 -0.598269 1 C px 12 0.531662 2 C px + 34 0.511231 7 H s 30 -0.501452 6 C s + 27 0.456117 6 C px 46 -0.359534 10 C px + 16 -0.347392 2 C px 17 -0.320546 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.929582D-01 + MO Center= -6.3D-02, -5.1D-02, 6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.477398 2 C pz 16 1.353464 2 C px + 30 -1.163932 6 C s 9 -1.054422 1 C pz + 46 -0.810306 10 C px 45 0.717242 10 C s + 6 0.699621 1 C s 48 -0.657801 10 C pz + 14 -0.551601 2 C pz 24 0.500967 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.355218D-01 + MO Center= -1.5D-01, -3.7D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.178273 2 C px 8 1.142333 1 C py + 17 -1.011189 2 C py 48 0.952264 10 C pz + 46 -0.888906 10 C px 30 -0.843911 6 C s + 9 0.758637 1 C pz 50 -0.711643 11 H s + 22 -0.705974 4 H s 47 0.703599 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.739717D-01 + MO Center= -5.7D-01, 1.4D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957694 2 C px 30 -0.790804 6 C s + 18 0.585954 2 C pz 19 0.502040 3 H s + 38 0.498245 9 H s 8 0.490539 1 C py + 21 0.481470 4 H s 17 -0.476414 2 C py + 49 0.474505 11 H s 46 -0.467651 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.946310D-01 + MO Center= 1.5D-01, -8.2D-02, -3.4D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.333398 10 C px 17 -1.041856 2 C py + 8 0.867123 1 C py 16 -0.820044 2 C px + 52 -0.812420 12 H s 9 -0.766996 1 C pz + 24 0.761631 5 H s 6 -0.732630 1 C s + 35 0.705968 7 H s 37 -0.702508 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042435D+00 + MO Center= -5.8D-01, 1.2D-01, -3.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.756442 3 H s 18 0.692386 2 C pz + 39 0.622235 9 H s 50 -0.601041 11 H s + 19 -0.593996 3 H s 38 -0.552381 9 H s + 49 0.512963 11 H s 21 0.500418 4 H s + 22 -0.473862 4 H s 33 -0.429324 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053686D+00 + MO Center= 7.3D-01, -4.9D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.412070 6 C py 35 1.265852 7 H s + 37 -1.212190 8 H s 31 0.842691 6 C px + 46 -0.777023 10 C px 28 -0.703872 6 C py + 22 0.696290 4 H s 8 -0.585326 1 C py + 33 -0.553050 6 C pz 52 0.543556 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079067D+00 + MO Center= -8.1D-01, 2.9D-01, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.059117 9 H s 20 1.011054 3 H s + 50 0.851054 11 H s 22 -0.814167 4 H s + 38 0.674342 9 H s 19 -0.612342 3 H s + 9 0.562000 1 C pz 48 -0.524447 10 C pz + 49 -0.496467 11 H s 21 0.470073 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088668D+00 + MO Center= -2.5D-01, -2.5D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.837518 5 H s 51 -0.657677 12 H s + 24 -0.647902 5 H s 32 -0.626912 6 C py + 31 -0.506729 6 C px 46 0.478310 10 C px + 17 -0.458499 2 C py 52 0.426109 12 H s + 16 -0.418930 2 C px 7 -0.416065 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.112595D+00 + MO Center= 4.0D-01, -6.9D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.914032 5 H s 52 0.910731 12 H s + 51 -0.808187 12 H s 23 -0.677839 5 H s + 31 0.657060 6 C px 37 -0.651942 8 H s + 35 -0.618580 7 H s 30 0.423241 6 C s + 6 -0.411960 1 C s 27 -0.412062 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148101D+00 + MO Center= -6.0D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884754 12 H s 47 0.848706 10 C py + 8 0.759089 1 C py 24 0.727183 5 H s + 46 0.611120 10 C px 45 0.558752 10 C s + 50 -0.552015 11 H s 6 -0.547246 1 C s + 49 0.509757 11 H s 21 -0.489242 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167180D+00 + MO Center= 1.7D-01, -2.0D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.728756 2 C px 30 -1.657943 6 C s + 31 1.393262 6 C px 17 -1.376961 2 C py + 18 1.271045 2 C pz 35 -0.716364 7 H s + 45 0.718271 10 C s 15 0.703261 2 C s + 37 -0.695549 8 H s 32 -0.674719 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425628D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.302666 6 C s 26 -1.253175 6 C s + 11 -0.928254 2 C s 15 0.898993 2 C s + 16 -0.818263 2 C px 37 -0.622456 8 H s + 35 -0.594278 7 H s 2 -0.540436 1 C s + 41 -0.542477 10 C s 45 0.540271 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510227D+00 + MO Center= 6.4D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.083977 2 C py 32 -2.233329 6 C py + 16 2.210934 2 C px 45 -1.494223 10 C s + 31 -1.388744 6 C px 18 -1.329177 2 C pz + 6 1.321782 1 C s 33 0.996721 6 C pz + 7 0.841036 1 C px 35 -0.789588 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745244D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.699828 6 C s 6 -2.032926 1 C s + 45 -1.817064 10 C s 16 -1.788580 2 C px + 15 -1.761164 2 C s 26 -1.302234 6 C s + 41 0.969430 10 C s 2 0.934336 1 C s + 31 -0.869916 6 C px 11 0.707704 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909119D+00 + MO Center= 6.4D-02, -5.2D-02, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.966061 2 C s 45 -2.807314 10 C s + 6 -2.534049 1 C s 30 -2.208977 6 C s + 11 -1.632267 2 C s 41 0.993335 10 C s + 2 0.895339 1 C s 7 -0.587656 1 C px + 31 0.572845 6 C px 52 0.493174 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035716D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.145341 1 C s 45 -3.920258 10 C s + 17 2.164276 2 C py 16 1.616296 2 C px + 2 -1.530997 1 C s 41 1.458337 10 C s + 18 -0.923402 2 C pz 32 -0.846072 6 C py + 7 0.762871 1 C px 47 0.710890 10 C py center of mass -------------- - x = -0.02632140 y = 0.08672551 z = 0.12040395 + x = 0.16241464 y = -0.23380172 z = 0.10436746 moments of inertia (a.u.) ------------------ - 196.878708980569 -11.734231103284 13.969861825401 - -11.734231103284 209.921716483268 7.482331669219 - 13.969861825401 7.482331669219 380.076546325286 + 213.471265317676 -22.326467158892 -23.012879838995 + -22.326467158892 250.716260372987 77.635021850650 + -23.012879838995 77.635021850650 341.641463384693 Multipole analysis of the density --------------------------------- @@ -101637,19 +174191,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.074715 0.477505 0.477505 -1.029724 - 1 0 1 0 -0.204250 -0.888451 -0.888451 1.572653 - 1 0 0 1 -0.106759 -1.664065 -1.664065 3.221372 + 1 1 0 0 -0.155658 -2.113989 -2.113989 4.072321 + 1 0 1 0 0.050559 3.518542 3.518542 -6.986525 + 1 0 0 1 -0.126972 -1.326614 -1.326614 2.526256 - 2 2 0 0 -18.981908 -73.689936 -73.689936 128.397964 - 2 1 1 0 0.318134 -3.822036 -3.822036 7.962206 - 2 1 0 1 0.145118 4.403390 4.403390 -8.661662 - 2 0 2 0 -19.683048 -68.681239 -68.681239 117.679430 - 2 0 1 1 -0.631734 2.272062 2.272062 -5.175858 - 2 0 0 2 -20.923010 -16.763174 -16.763174 12.603338 + 2 2 0 0 -19.088975 -71.305777 -71.305777 123.522579 + 2 1 1 0 0.265566 -6.869697 -6.869697 14.004960 + 2 1 0 1 0.115724 -6.991237 -6.991237 14.098199 + 2 0 2 0 -19.366564 -60.700675 -60.700675 102.034786 + 2 0 1 1 -0.747572 24.387974 24.387974 -49.523519 + 2 0 0 2 -20.466746 -31.572790 -31.572790 42.678835 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -101670,28 +174285,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.437365 -1.297286 0.300088 0.002205 -0.004397 -0.005078 - 2 C -0.047455 0.296612 0.389401 0.005154 -0.007094 -0.010626 - 3 H -2.876113 -1.960204 -1.638476 -0.004954 -0.004995 -0.004267 - 4 H -4.003092 -0.140042 0.955553 0.007988 0.002037 -0.001510 - 5 H -2.259458 -3.007780 1.465396 0.001069 -0.004421 -0.001956 - 6 C 2.309613 -1.224616 -0.067924 0.005243 -0.007329 0.001381 - 7 H 2.347697 -3.048071 0.961318 0.003390 -0.003465 0.021083 - 8 H 4.070969 -0.207436 0.307673 0.003356 -0.001971 0.001369 - 9 H 1.710479 -0.935499 -2.056215 -0.038180 0.045503 0.013308 - 10 C 0.101655 2.775782 -0.033030 0.004532 -0.002491 -0.014839 - 11 H -1.546041 3.965169 0.048176 0.003116 -0.006658 0.004987 - 12 H 1.967153 3.603571 -0.353264 0.007082 -0.004719 -0.003852 + 1 C -2.256500 -1.550669 0.369878 0.000091 0.000645 -0.000008 + 2 C 0.309992 -0.291708 0.253307 -0.000791 0.000352 0.000887 + 3 H -2.859659 -2.050846 -1.552143 0.000903 0.000726 0.000236 + 4 H -3.690612 -0.263771 1.137113 -0.000700 -0.000177 -0.001016 + 5 H -2.215062 -3.270086 1.512399 0.000040 0.000580 -0.000605 + 6 C 2.415311 -1.317280 1.183926 -0.000825 0.000233 -0.000192 + 7 H 2.439836 -3.123685 2.153893 0.001406 -0.000153 -0.000793 + 8 H 4.224766 -0.382995 0.937456 -0.000822 0.000180 -0.001618 + 9 H -0.019832 1.672451 -3.233462 0.001306 -0.003349 0.002095 + 10 C 0.371304 2.140627 -1.251919 -0.000326 -0.000241 0.001222 + 11 H -1.066328 3.488470 -0.608821 0.000750 0.001006 -0.000150 + 12 H 2.218569 3.058118 -1.151331 -0.001031 0.000198 -0.000058 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.33049876108538 + neb: final energy -156.37235614451774 neb: running bead 5 NWChem DFT Module @@ -101701,6 +174316,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -101717,9 +174342,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -101748,7 +174373,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -101760,317 +174385,570 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 713.9 - Time prior to 1st pass: 713.9 + Time after variat. SCF: 116.9 + Time prior to 1st pass: 116.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2330833968 -2.76D+02 1.06D-04 8.61D-06 714.6 - d= 0,ls=0.0,diis 2 -156.2330859639 -2.57D-06 5.62D-05 1.15D-06 714.9 - d= 0,ls=0.0,diis 3 -156.2330857186 2.45D-07 3.14D-05 3.22D-06 715.3 - d= 0,ls=0.0,diis 4 -156.2330861842 -4.66D-07 5.01D-06 9.03D-08 715.6 - d= 0,ls=0.0,diis 5 -156.2330861955 -1.13D-08 2.53D-06 5.01D-09 715.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2330861964 -9.27D-10 6.64D-07 8.86D-10 716.1 - d= 0,ls=0.0,diis 7 -156.2330861966 -1.26D-10 2.83D-07 3.20D-11 716.4 + d= 0,ls=0.0,diis 1 -156.3726530158 -2.76D+02 7.01D-06 1.20D-07 117.0 + d= 0,ls=0.0,diis 2 -156.3726530413 -2.54D-08 2.54D-06 6.03D-09 117.0 - Total DFT energy = -156.233086196562 - One electron energy = -446.108618539212 - Coulomb energy = 194.206970848428 - Exchange-Corr. energy = -24.525106169414 - Nuclear repulsion energy = 120.193667663636 + Total DFT energy = -156.372653041258 + One electron energy = -444.653955362850 + Coulomb energy = 193.592843004409 + Exchange-Corr. energy = -24.590441974887 + Nuclear repulsion energy = 119.278901292070 - Numeric. integr. density = 31.999986940114 + Numeric. integr. density = 31.999993450762 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009126D+01 - MO Center= 5.3D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013013D+01 + MO Center= 1.6D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985551 10 C s + 10 0.985536 2 C s 11 0.109966 2 C s + 15 -0.094828 2 C s 30 0.032878 6 C s - Vector 5 Occ=2.000000D+00 E=-8.421698D-01 - MO Center= 1.3D-01, 5.1D-02, -4.2D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011299D+01 + MO Center= -1.0D+00, -5.7D-01, 8.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.448587 2 C s 30 0.189616 6 C s - 10 -0.173234 2 C s 6 0.167943 1 C s - 11 0.163621 2 C s + 1 0.920772 1 C s 40 -0.353895 10 C s + 2 0.105922 1 C s 6 -0.091269 1 C s + 41 -0.042504 10 C s 45 0.041271 10 C s - Vector 6 Occ=2.000000D+00 E=-7.028270D-01 - MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011222D+01 + MO Center= 1.6D-02, 8.8D-01, -5.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574368 1 C s 30 -0.203782 6 C s - 1 -0.188664 1 C s 2 0.178876 1 C s + 40 0.920324 10 C s 1 0.352786 1 C s + 41 0.104160 10 C s 45 -0.084805 10 C s + 2 0.038149 1 C s 6 -0.026731 1 C s - Vector 7 Occ=2.000000D+00 E=-6.664784D-01 - MO Center= 4.3D-01, 4.2D-01, 5.0D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010173D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413657 10 C s 30 0.402594 6 C s - 13 -0.201310 2 C py 41 -0.162769 10 C s - 40 0.158600 10 C s + 25 0.985082 6 C s 26 0.106418 6 C s + 30 -0.080806 6 C s 15 0.025091 2 C s - Vector 8 Occ=2.000000D+00 E=-5.307292D-01 - MO Center= 4.9D-01, 9.7D-02, 8.2D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030805D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.458233 2 C s 30 -0.330422 6 C s - 45 -0.297667 10 C s 6 -0.163541 1 C s - 27 -0.159245 6 C px + 15 0.333500 2 C s 6 0.240977 1 C s + 45 0.238942 10 C s 30 0.197740 6 C s + 11 0.171511 2 C s 10 -0.161960 2 C s + 26 0.112952 6 C s 25 -0.102290 6 C s + 1 -0.099772 1 C s 40 -0.100199 10 C s - Vector 9 Occ=2.000000D+00 E=-4.757815D-01 - MO Center= -1.2D-01, -1.4D-01, -1.5D-03, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.902255D-01 + MO Center= -5.1D-01, 2.5D-02, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.177667 2 C px 42 0.172312 10 C px - 15 -0.169838 2 C s 3 -0.150163 1 C px + 6 0.486754 1 C s 45 -0.433884 10 C s + 1 -0.159576 1 C s 2 0.150951 1 C s + 40 0.142060 10 C s 41 -0.133973 10 C s + 13 -0.101703 2 C py 23 0.096832 5 H s + 12 -0.092421 2 C px 19 0.090590 3 H s - Vector 10 Occ=2.000000D+00 E=-4.488408D-01 - MO Center= -5.0D-02, 1.3D-01, 1.3D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787358D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.209079 2 C py 43 -0.203663 10 C py - 27 0.191363 6 C px 45 -0.188519 10 C s - 4 0.176321 1 C py 17 0.170223 2 C py - 3 -0.159481 1 C px + 30 0.415857 6 C s 45 -0.333266 10 C s + 6 -0.246201 1 C s 26 0.172491 6 C s + 25 -0.163602 6 C s 12 0.155354 2 C px + 40 0.108736 10 C s 41 -0.104275 10 C s + 34 0.095244 7 H s 36 0.093728 8 H s - Vector 11 Occ=2.000000D+00 E=-4.310657D-01 - MO Center= -6.1D-01, -2.1D-01, 3.7D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.208502D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.278500 1 C pz 9 0.219604 1 C pz - 42 0.157155 10 C px 19 -0.153902 3 H s + 15 0.463766 2 C s 30 -0.283174 6 C s + 6 -0.188782 1 C s 45 -0.183831 10 C s + 27 -0.178673 6 C px 3 0.140766 1 C px + 43 -0.139541 10 C py 11 0.138673 2 C s + 10 -0.134437 2 C s 34 -0.128210 7 H s - Vector 12 Occ=2.000000D+00 E=-3.850495D-01 - MO Center= -5.4D-01, -2.9D-03, 4.9D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.512844D-01 + MO Center= 4.4D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.231855 10 C py 13 0.218620 2 C py - 4 -0.195528 1 C py 21 -0.173513 4 H s - 22 -0.169481 4 H s 8 -0.154541 1 C py - 5 -0.152697 1 C pz + 28 0.221869 6 C py 3 -0.175395 1 C px + 13 0.154827 2 C py 34 -0.150667 7 H s + 32 0.143190 6 C py 36 0.135428 8 H s + 12 0.130078 2 C px 42 0.129212 10 C px + 27 0.126475 6 C px 35 -0.121121 7 H s - Vector 13 Occ=2.000000D+00 E=-3.758878D-01 - MO Center= 5.4D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.440173D-01 + MO Center= 1.3D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.245522 10 C px 4 0.194957 1 C py - 46 0.179072 10 C px 28 -0.173138 6 C py - 8 0.155261 1 C py 51 0.156019 12 H s - 23 -0.152027 5 H s + 4 0.198145 1 C py 27 0.194099 6 C px + 12 -0.180305 2 C px 42 -0.178237 10 C px + 23 -0.156166 5 H s 51 -0.144285 12 H s + 8 0.142096 1 C py 46 -0.131068 10 C px + 30 0.123735 6 C s 43 -0.123852 10 C py - Vector 14 Occ=2.000000D+00 E=-3.591731D-01 - MO Center= 2.1D-01, -1.6D-01, 1.2D-01, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.300038D-01 + MO Center= -5.7D-01, 1.7D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.218900 1 C px 7 0.171467 1 C px - 37 0.171136 8 H s 28 0.163750 6 C py - 13 -0.159716 2 C py 12 -0.157655 2 C px - 36 0.156306 8 H s + 5 0.208865 1 C pz 44 0.208392 10 C pz + 48 0.154100 10 C pz 9 0.153221 1 C pz + 38 -0.143821 9 H s 19 -0.141645 3 H s + 14 0.133395 2 C pz 4 0.132487 1 C py + 21 0.132658 4 H s 39 -0.132369 9 H s - Vector 15 Occ=2.000000D+00 E=-3.376908D-01 - MO Center= 1.2D-01, -7.5D-02, -3.5D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.840243D-01 + MO Center= -7.1D-01, 2.3D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.234897 2 C px 39 -0.191937 9 H s - 27 -0.178948 6 C px 14 0.177573 2 C pz - 16 0.176124 2 C px 28 0.159111 6 C py - 18 0.153819 2 C pz + 5 0.242593 1 C pz 44 -0.230843 10 C pz + 9 0.194068 1 C pz 48 -0.183733 10 C pz + 38 0.173729 9 H s 19 -0.168657 3 H s + 39 0.158216 9 H s 43 -0.154100 10 C py + 20 -0.152977 3 H s 21 0.152768 4 H s - Vector 16 Occ=2.000000D+00 E=-1.773467D-01 - MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.692946D-01 + MO Center= 5.4D-02, -5.0D-02, 5.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.426017 10 C pz 33 -0.385240 6 C pz - 44 0.339677 10 C pz 29 -0.289337 6 C pz - 18 0.199255 2 C pz 39 0.175912 9 H s - 30 0.173952 6 C s + 42 0.249148 10 C px 4 0.196943 1 C py + 46 0.196095 10 C px 51 0.175022 12 H s + 23 -0.170460 5 H s 52 0.164811 12 H s + 24 -0.161353 5 H s 8 0.154880 1 C py + 28 -0.154440 6 C py 36 -0.123455 8 H s - Vector 17 Occ=0.000000D+00 E= 2.000622D-02 - MO Center= 3.3D-01, 3.1D-01, -1.1D-01, r^2= 3.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.654765D-01 + MO Center= -9.3D-02, -1.8D-02, -1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.540508 2 C pz 48 -0.538949 10 C pz - 30 0.515727 6 C s 33 -0.404899 6 C pz - 14 0.306389 2 C pz 45 0.304472 10 C s - 44 -0.299255 10 C pz 20 0.235170 3 H s - 29 -0.230635 6 C pz 35 -0.228373 7 H s + 12 0.230739 2 C px 27 -0.209678 6 C px + 3 -0.203858 1 C px 42 -0.178097 10 C px + 7 -0.156919 1 C px 46 -0.152594 10 C px + 16 0.144861 2 C px 50 0.122307 11 H s + 22 0.115940 4 H s 31 -0.115704 6 C px - Vector 18 Occ=0.000000D+00 E= 3.846736D-02 - MO Center= 3.5D-01, -2.1D-01, -7.0D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-3.339264D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.217298 9 H s 18 0.558098 2 C pz - 30 -0.495570 6 C s 20 0.482149 3 H s - 6 -0.344581 1 C s 33 0.335250 6 C pz - 15 -0.316077 2 C s 14 0.255494 2 C pz - 38 0.217886 9 H s 35 0.201707 7 H s + 13 0.227592 2 C py 43 -0.214123 10 C py + 3 -0.200958 1 C px 47 -0.167077 10 C py + 12 0.156216 2 C px 17 0.156592 2 C py + 4 -0.155089 1 C py 7 -0.154121 1 C px + 37 -0.154415 8 H s 35 0.153612 7 H s - Vector 19 Occ=0.000000D+00 E= 1.283144D-01 - MO Center= -3.0D-01, -1.2D-01, 2.7D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.413923D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.360194 1 C s 22 -0.847246 4 H s - 24 -0.846209 5 H s 52 -0.663281 12 H s - 37 -0.652809 8 H s 45 0.606735 10 C s - 30 0.529918 6 C s 47 0.502661 10 C py - 50 -0.487689 11 H s 31 0.472983 6 C px + 33 0.332016 6 C pz 29 0.305678 6 C pz + 18 0.270870 2 C pz 14 0.262810 2 C pz + 32 0.177794 6 C py 28 0.165514 6 C py + 13 0.155911 2 C py 17 0.152001 2 C py + 39 0.129276 9 H s 20 0.128368 3 H s - Vector 20 Occ=0.000000D+00 E= 1.598803D-01 - MO Center= 1.7D-01, -7.4D-01, 3.4D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.516698D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.091604 7 H s 32 0.820882 6 C py - 37 -0.787055 8 H s 24 0.781516 5 H s - 8 0.775287 1 C py 22 -0.712174 4 H s - 6 0.541063 1 C s 15 -0.384790 2 C s - 33 -0.378047 6 C pz 52 -0.310363 12 H s + 33 -0.556451 6 C pz 18 0.519062 2 C pz + 14 0.320307 2 C pz 17 0.312845 2 C py + 32 -0.302772 6 C py 39 0.299122 9 H s + 29 -0.296118 6 C pz 20 0.293097 3 H s + 22 -0.230812 4 H s 50 -0.216141 11 H s - Vector 21 Occ=0.000000D+00 E= 1.642440D-01 - MO Center= -6.8D-01, 2.6D-01, 2.6D-01, r^2= 5.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.200679D-01 + MO Center= -2.0D-01, 5.0D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.912908 4 H s 50 0.907149 11 H s - 24 -0.834780 5 H s 7 0.805836 1 C px - 52 -0.769218 12 H s 46 0.714895 10 C px - 8 -0.461265 1 C py 6 0.446442 1 C s - 16 0.368933 2 C px 30 -0.362197 6 C s + 6 1.253375 1 C s 45 1.227620 10 C s + 52 -0.693905 12 H s 24 -0.669433 5 H s + 22 -0.652346 4 H s 30 0.653644 6 C s + 50 -0.638283 11 H s 20 -0.627237 3 H s + 39 -0.610633 9 H s 37 -0.546586 8 H s - Vector 22 Occ=0.000000D+00 E= 1.763596D-01 - MO Center= -2.9D-01, -2.6D-01, -1.5D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.585467D-01 + MO Center= -1.0D-01, 2.5D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.673638 1 C s 20 -1.141526 3 H s - 30 -0.778457 6 C s 52 0.762617 12 H s - 37 0.716119 8 H s 45 -0.711967 10 C s - 24 -0.690875 5 H s 22 -0.533091 4 H s - 35 0.445857 7 H s 31 -0.390570 6 C px + 52 -0.857892 12 H s 46 0.815158 10 C px + 24 -0.717809 5 H s 50 0.712654 11 H s + 22 0.665919 4 H s 39 0.645879 9 H s + 37 -0.594396 8 H s 20 0.547728 3 H s + 8 -0.483473 1 C py 31 0.453606 6 C px - Vector 23 Occ=0.000000D+00 E= 1.981695D-01 - MO Center= 7.6D-01, -4.8D-02, 1.5D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.665550D-01 + MO Center= 4.5D-01, -5.9D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.709287 6 C s 45 -1.049081 10 C s - 37 -1.019246 8 H s 35 -0.942424 7 H s - 50 0.734950 11 H s 52 0.677114 12 H s - 15 -0.649010 2 C s 20 -0.562766 3 H s - 9 -0.482184 1 C pz 33 0.393649 6 C pz + 35 1.057204 7 H s 37 -0.838837 8 H s + 32 0.675168 6 C py 24 0.605600 5 H s + 6 0.567838 1 C s 45 -0.564251 10 C s + 8 0.544295 1 C py 22 -0.456125 4 H s + 20 -0.435357 3 H s 50 0.390260 11 H s - Vector 24 Occ=0.000000D+00 E= 2.058201D-01 - MO Center= -9.5D-01, 9.9D-02, -1.5D-01, r^2= 5.1D+00 + Vector 21 Occ=0.000000D+00 E= 1.836823D-01 + MO Center= -6.0D-01, 3.5D-02, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.335022 10 C s 20 -1.208457 3 H s - 9 -1.097018 1 C pz 50 -0.832375 11 H s - 22 0.795108 4 H s 24 0.644124 5 H s - 52 -0.622391 12 H s 15 -0.546762 2 C s - 18 0.449827 2 C pz 39 0.416899 9 H s + 6 1.690290 1 C s 45 -1.557511 10 C s + 24 -0.913378 5 H s 20 -0.804293 3 H s + 39 0.785065 9 H s 52 0.740630 12 H s + 50 0.702056 11 H s 22 -0.683181 4 H s + 37 0.310392 8 H s 7 -0.289164 1 C px - Vector 25 Occ=0.000000D+00 E= 2.396136D-01 - MO Center= -3.0D-01, 7.3D-03, 1.7D-01, r^2= 4.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.905961D-01 + MO Center= 5.7D-01, -3.2D-01, 3.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.430544 2 C s 7 -0.972241 1 C px - 6 -0.924141 1 C s 50 0.906455 11 H s - 30 -0.800860 6 C s 31 0.726627 6 C px - 45 -0.730223 10 C s 46 0.671585 10 C px - 24 0.589009 5 H s 32 -0.527830 6 C py + 30 1.457607 6 C s 37 -0.891915 8 H s + 35 -0.880833 7 H s 45 -0.839833 10 C s + 39 0.752112 9 H s 52 0.608327 12 H s + 24 0.550590 5 H s 20 0.510394 3 H s + 22 -0.504919 4 H s 6 -0.502353 1 C s - Vector 26 Occ=0.000000D+00 E= 2.431377D-01 - MO Center= 1.9D-01, -9.7D-02, 2.6D-01, r^2= 5.8D+00 + Vector 23 Occ=0.000000D+00 E= 2.000398D-01 + MO Center= -4.4D-01, -2.5D-01, 9.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.315684 2 C s 37 -0.994132 8 H s - 35 0.977022 7 H s 8 -0.931453 1 C py - 22 0.789209 4 H s 32 0.781689 6 C py - 6 -0.737800 1 C s 52 0.684764 12 H s - 50 -0.652270 11 H s 31 0.612286 6 C px + 30 1.077526 6 C s 20 -0.946261 3 H s + 22 0.902084 4 H s 9 -0.895352 1 C pz + 35 -0.686857 7 H s 50 0.667512 11 H s + 48 -0.543065 10 C pz 37 -0.530832 8 H s + 39 -0.498463 9 H s 45 -0.491202 10 C s - Vector 27 Occ=0.000000D+00 E= 3.431070D-01 - MO Center= 3.1D-01, 1.8D-01, 6.5D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.046738D-01 + MO Center= -7.1D-01, 5.6D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.291018 2 C px 46 -1.345401 10 C px - 30 -1.331917 6 C s 32 -1.172568 6 C py - 15 1.039637 2 C s 31 1.036010 6 C px - 52 1.038108 12 H s 50 -1.001404 11 H s - 6 0.933628 1 C s 7 0.841799 1 C px + 50 -1.113176 11 H s 39 1.072407 9 H s + 20 -0.872928 3 H s 48 0.845005 10 C pz + 22 0.835099 4 H s 9 -0.678515 1 C pz + 47 0.597705 10 C py 8 -0.392801 1 C py + 30 -0.258447 6 C s 35 0.218818 7 H s - Vector 28 Occ=0.000000D+00 E= 3.955759D-01 - MO Center= 1.3D-01, 9.5D-01, -3.2D-02, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 2.350188D-01 + MO Center= 2.6D-01, -4.2D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.830753 2 C py 45 -2.464105 10 C s - 47 2.366798 10 C py 15 1.617892 2 C s - 31 -1.122174 6 C px 37 0.727438 8 H s - 7 0.713211 1 C px 30 0.648725 6 C s - 52 -0.470519 12 H s 48 -0.461835 10 C pz + 52 -1.091960 12 H s 24 1.003185 5 H s + 46 0.872803 10 C px 37 0.768977 8 H s + 35 -0.690336 7 H s 8 0.638678 1 C py + 22 -0.603565 4 H s 50 0.532763 11 H s + 7 -0.470004 1 C px 32 -0.468648 6 C py - Vector 29 Occ=0.000000D+00 E= 6.452639D-01 - MO Center= -1.7D-01, -4.2D-01, 2.5D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.495607D-01 + MO Center= -2.5D-01, -9.4D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.513719 1 C py 7 0.479142 1 C px - 31 -0.461626 6 C px 47 0.431444 10 C py - 3 -0.424857 1 C px 43 -0.410714 10 C py - 27 0.394929 6 C px 21 0.367418 4 H s - 32 -0.316944 6 C py 4 0.300137 1 C py + 15 2.846563 2 C s 6 -1.150713 1 C s + 45 -1.028331 10 C s 7 -0.954376 1 C px + 47 0.907475 10 C py 30 -0.691359 6 C s + 16 -0.604761 2 C px 8 -0.561291 1 C py + 48 -0.506690 10 C pz 18 -0.340416 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.450425D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.796768 2 C py 7 1.298147 1 C px + 16 1.265789 2 C px 32 -1.148880 6 C py + 6 1.118332 1 C s 37 1.122939 8 H s + 47 1.113699 10 C py 45 -1.105263 10 C s + 35 -1.080005 7 H s 18 -0.798433 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.346491D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.865590 6 C s 16 -2.590245 2 C px + 31 -2.395421 6 C px 15 -2.320870 2 C s + 17 1.197930 2 C py 18 -1.196775 2 C pz + 32 1.191243 6 C py 33 -1.075436 6 C pz + 8 -0.855372 1 C py 46 0.811363 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492157D-01 + MO Center= -3.7D-01, 7.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.606954 10 C px 8 0.561786 1 C py + 42 0.462473 10 C px 4 -0.440631 1 C py + 9 -0.376932 1 C pz 23 0.370898 5 H s + 51 0.354169 12 H s 27 -0.315068 6 C px + 47 -0.275442 10 C py 5 0.273011 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910132D-01 + MO Center= -1.9D-01, -3.6D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996505 1 C px 3 -0.645270 1 C px + 32 -0.613473 6 C py 47 0.493532 10 C py + 16 0.461918 2 C px 46 -0.447442 10 C px + 31 -0.405092 6 C px 48 -0.375814 10 C pz + 43 -0.328976 10 C py 34 -0.312165 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.004921D-01 + MO Center= 3.0D-01, -1.6D-01, 6.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.675166 10 C py 29 -0.577538 6 C pz + 9 0.558678 1 C pz 33 0.482535 6 C pz + 14 -0.408887 2 C pz 16 -0.403077 2 C px + 43 -0.386197 10 C py 7 -0.320421 1 C px + 17 0.282198 2 C py 13 -0.277009 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.116403D-01 + MO Center= 1.1D-01, 2.0D-01, -5.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.758528 10 C py 16 -0.733098 2 C px + 15 0.681514 2 C s 48 -0.681270 10 C pz + 8 -0.606214 1 C py 7 -0.544971 1 C px + 43 -0.507398 10 C py 18 -0.455914 2 C pz + 44 0.456069 10 C pz 30 0.444914 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.674801D-01 + MO Center= -3.9D-01, 9.7D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.878894 10 C pz 9 0.870401 1 C pz + 8 0.552882 1 C py 44 0.530211 10 C pz + 5 -0.509131 1 C pz 47 -0.493813 10 C py + 38 -0.343010 9 H s 19 0.341052 3 H s + 4 -0.336283 1 C py 21 -0.305052 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.114683D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.816063 6 C pz 29 -0.718013 6 C pz + 32 0.493287 6 C py 28 -0.437886 6 C py + 17 -0.365652 2 C py 14 0.362584 2 C pz + 18 -0.354417 2 C pz 16 0.308083 2 C px + 48 -0.281837 10 C pz 9 -0.261365 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403054D-01 + MO Center= 1.3D-01, -2.0D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.035949 2 C py 47 0.785799 10 C py + 13 -0.646474 2 C py 7 0.630874 1 C px + 16 0.568093 2 C px 48 -0.497152 10 C pz + 8 0.459550 1 C py 34 0.448472 7 H s + 18 -0.438451 2 C pz 23 0.379049 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.506275D-01 + MO Center= 1.1D+00, -6.2D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.667397 8 H s 31 0.647804 6 C px + 7 0.574026 1 C px 34 -0.530569 7 H s + 12 -0.520510 2 C px 30 0.485554 6 C s + 27 -0.462184 6 C px 46 0.349216 10 C px + 16 0.340589 2 C px 33 0.301961 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.970905D-01 + MO Center= -6.9D-02, 3.0D-03, 2.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.478846 2 C px 18 1.402642 2 C pz + 30 -1.251883 6 C s 9 -1.022099 1 C pz + 46 -0.884076 10 C px 6 0.741068 1 C s + 45 0.718964 10 C s 48 -0.687292 10 C pz + 24 0.536012 5 H s 52 0.522949 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.342790D-01 + MO Center= -1.4D-01, -5.3D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.092587 1 C py 16 1.087462 2 C px + 48 0.990837 10 C pz 17 -0.978938 2 C py + 46 -0.837991 10 C px 9 0.827405 1 C pz + 30 -0.747734 6 C s 18 -0.713656 2 C pz + 47 0.714659 10 C py 50 -0.696433 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.733104D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959297 2 C px 30 -0.780941 6 C s + 18 0.554847 2 C pz 38 0.499670 9 H s + 19 0.494546 3 H s 21 0.482812 4 H s + 49 0.480884 11 H s 8 0.477683 1 C py + 46 -0.476534 10 C px 17 -0.470947 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942425D-01 + MO Center= 1.4D-01, -1.2D-01, 1.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.313921 10 C px 17 -1.046605 2 C py + 8 0.896236 1 C py 16 -0.790589 2 C px + 52 -0.787234 12 H s 24 0.768983 5 H s + 9 -0.752318 1 C pz 6 -0.719101 1 C s + 35 0.714958 7 H s 37 -0.704994 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042434D+00 + MO Center= -6.2D-01, 1.9D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.730111 3 H s 18 0.691971 2 C pz + 39 0.647966 9 H s 50 -0.623422 11 H s + 19 -0.583392 3 H s 38 -0.573632 9 H s + 49 0.527854 11 H s 21 0.511460 4 H s + 22 -0.505073 4 H s 33 -0.403662 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052894D+00 + MO Center= 7.9D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.432082 6 C py 35 1.285829 7 H s + 37 -1.230062 8 H s 31 0.859164 6 C px + 46 -0.774848 10 C px 28 -0.715149 6 C py + 22 0.641520 4 H s 8 -0.585186 1 C py + 33 -0.577123 6 C pz 52 0.524963 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.078001D+00 + MO Center= -8.9D-01, 2.8D-01, -6.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.025321 3 H s 39 -1.029141 9 H s + 50 0.874511 11 H s 22 -0.855272 4 H s + 38 0.647226 9 H s 19 -0.625736 3 H s + 9 0.579625 1 C pz 48 -0.537211 10 C pz + 49 -0.510792 11 H s 21 0.501460 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088211D+00 + MO Center= -1.9D-01, -2.3D-01, 1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.831871 5 H s 51 -0.688415 12 H s + 24 -0.650481 5 H s 32 -0.616486 6 C py + 31 -0.489544 6 C px 52 0.477076 12 H s + 17 -0.472672 2 C py 46 0.457280 10 C px + 7 -0.418193 1 C px 16 -0.418467 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111358D+00 + MO Center= 4.1D-01, -8.2D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936562 12 H s 24 0.906721 5 H s + 51 -0.806463 12 H s 23 -0.687650 5 H s + 31 0.688089 6 C px 37 -0.672086 8 H s + 35 -0.609977 7 H s 27 -0.420983 6 C px + 30 0.391361 6 C s 6 -0.384188 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147616D+00 + MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.868177 12 H s 47 0.803235 10 C py + 8 0.792881 1 C py 24 0.739365 5 H s + 46 0.624147 10 C px 45 0.588959 10 C s + 6 -0.536839 1 C s 50 -0.531733 11 H s + 21 -0.506352 4 H s 49 0.504495 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167702D+00 + MO Center= 1.9D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.737226 2 C px 30 -1.660539 6 C s + 31 1.381892 6 C px 17 -1.362318 2 C py + 18 1.292646 2 C pz 15 0.715284 2 C s + 35 -0.706312 7 H s 37 -0.702753 8 H s + 6 0.692461 1 C s 45 0.692202 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424590D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.295917 6 C s 26 -1.250551 6 C s + 11 -0.929833 2 C s 15 0.902421 2 C s + 16 -0.813184 2 C px 37 -0.619107 8 H s + 35 -0.592850 7 H s 41 -0.544104 10 C s + 2 -0.539024 1 C s 45 0.533679 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.508936D+00 + MO Center= 6.3D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079524 2 C py 32 -2.218404 6 C py + 16 2.196648 2 C px 45 -1.456765 10 C s + 31 -1.384966 6 C px 6 1.328285 1 C s + 18 -1.333959 2 C pz 33 0.989284 6 C pz + 7 0.849544 1 C px 35 -0.776736 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742871D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.711418 6 C s 6 -1.990759 1 C s + 45 -1.837908 10 C s 15 -1.777760 2 C s + 16 -1.765491 2 C px 26 -1.306305 6 C s + 41 0.968074 10 C s 2 0.925324 1 C s + 31 -0.883573 6 C px 11 0.712941 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910310D+00 + MO Center= 5.0D-02, -6.5D-02, 2.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938559 2 C s 45 -2.773683 10 C s + 6 -2.587420 1 C s 30 -2.181445 6 C s + 11 -1.626942 2 C s 41 0.982637 10 C s + 2 0.918924 1 C s 7 -0.595755 1 C px + 31 0.562971 6 C px 52 0.496014 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034150D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.119013 1 C s 45 -3.935561 10 C s + 17 2.166298 2 C py 16 1.607066 2 C px + 2 -1.523816 1 C s 41 1.462350 10 C s + 18 -0.939312 2 C pz 32 -0.859042 6 C py + 7 0.758417 1 C px 47 0.698633 10 C py center of mass -------------- - x = -0.00891457 y = 0.06549480 z = 0.09942826 + x = 0.16056788 y = -0.23389538 z = 0.09581234 moments of inertia (a.u.) ------------------ - 196.712499458418 -10.623652117715 7.162905220929 - -10.623652117715 212.617044719253 18.520140583411 - 7.162905220929 18.520140583411 382.338985850394 + 214.715429914698 -22.132174948755 -23.268323933845 + -22.132174948755 251.462323456143 78.529297052837 + -23.268323933845 78.529297052837 341.853989533002 Multipole analysis of the density --------------------------------- @@ -102079,19 +174957,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.254409 0.283719 0.283719 -0.821848 - 1 0 1 0 -0.230245 -0.783431 -0.783431 1.336616 - 1 0 0 1 -0.039093 -1.403903 -1.403903 2.768712 + 1 1 0 0 -0.156222 -2.079948 -2.079948 4.003674 + 1 0 1 0 0.055036 3.508623 3.508623 -6.962210 + 1 0 0 1 -0.122716 -1.199066 -1.199066 2.275416 - 2 2 0 0 -19.295793 -74.235996 -74.235996 129.176199 - 2 1 1 0 0.745106 -3.638376 -3.638376 8.021858 - 2 1 0 1 0.207576 2.336282 2.336282 -4.464988 - 2 0 2 0 -20.401340 -68.733634 -68.733634 117.065928 - 2 0 1 1 -0.690138 5.563854 5.563854 -11.817847 - 2 0 0 2 -21.112607 -16.894158 -16.894158 12.675710 + 2 2 0 0 -19.090081 -71.256948 -71.256948 123.423815 + 2 1 1 0 0.247637 -6.811783 -6.811783 13.871203 + 2 1 0 1 0.139629 -7.052187 -7.052187 14.244003 + 2 0 2 0 -19.362175 -60.829373 -60.829373 102.296572 + 2 0 1 1 -0.788318 24.640115 24.640115 -50.068547 + 2 0 0 2 -20.450546 -31.830226 -31.830226 43.209907 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -102112,28 +175051,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.438046 -1.303903 0.293636 0.001545 -0.003964 -0.003484 - 2 C 0.021096 0.217099 0.266330 0.012643 -0.020217 -0.009029 - 3 H -2.990041 -1.924576 -1.616202 -0.003509 -0.002389 -0.003042 - 4 H -3.935997 -0.100310 1.033616 0.004158 0.001096 -0.001389 - 5 H -2.261098 -3.006160 1.462216 -0.000291 -0.003043 -0.001274 - 6 C 2.371904 -1.281263 0.116151 0.005028 -0.006168 0.024095 - 7 H 2.389064 -3.128400 1.099411 0.003951 -0.005798 0.022596 - 8 H 4.116927 -0.205024 0.301757 0.002759 0.000374 -0.000866 - 9 H 1.124143 -0.182207 -2.037457 -0.043987 0.057122 -0.009809 - 10 C 0.100228 2.758579 -0.208486 0.006416 -0.006258 -0.026027 - 11 H -1.551005 3.898833 0.062511 0.006175 -0.006372 0.008479 - 12 H 1.955062 3.641392 -0.342924 0.005113 -0.004382 -0.000249 + 1 C -2.256001 -1.553132 0.368480 -0.000103 0.000449 0.000374 + 2 C 0.311997 -0.297794 0.233261 -0.000813 0.000130 0.001121 + 3 H -2.875307 -2.032676 -1.552424 0.001406 0.001040 0.000382 + 4 H -3.677380 -0.265959 1.160152 -0.000736 -0.000034 -0.000865 + 5 H -2.210358 -3.282119 1.497969 -0.000123 0.000246 -0.000382 + 6 C 2.413896 -1.315740 1.186386 -0.000731 0.000126 0.000987 + 7 H 2.441125 -3.124222 2.158897 0.001981 -0.001319 -0.000546 + 8 H 4.226339 -0.383613 0.947225 -0.000515 0.000102 -0.001354 + 9 H -0.079329 1.733482 -3.256352 0.000405 -0.000844 0.000877 + 10 C 0.364445 2.142636 -1.271035 -0.000315 -0.000347 0.000581 + 11 H -1.049762 3.497082 -0.591360 0.000520 0.000647 -0.001265 + 12 H 2.222322 3.039988 -1.191236 -0.000977 -0.000196 0.000090 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.23308619656166 + neb: final energy -156.37265304125759 neb: running bead 6 NWChem DFT Module @@ -102143,6 +175082,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -102159,9 +175108,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -102190,7 +175139,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -102202,314 +175151,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 717.1 - Time prior to 1st pass: 717.1 + Time after variat. SCF: 117.3 + Time prior to 1st pass: 117.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2307171385 -2.76D+02 1.16D-04 9.77D-06 717.8 - d= 0,ls=0.0,diis 2 -156.2307201162 -2.98D-06 5.70D-05 9.56D-07 718.1 - d= 0,ls=0.0,diis 3 -156.2307198570 2.59D-07 3.15D-05 3.20D-06 718.4 - d= 0,ls=0.0,diis 4 -156.2307203233 -4.66D-07 5.09D-06 8.33D-08 718.7 - d= 0,ls=0.0,diis 5 -156.2307203336 -1.02D-08 2.82D-06 7.09D-09 719.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2307203349 -1.29D-09 7.09D-07 9.70D-10 719.2 - d= 0,ls=0.0,diis 7 -156.2307203350 -1.38D-10 3.43D-07 4.11D-11 719.5 + d= 0,ls=0.0,diis 1 -156.3728467841 -2.76D+02 3.26D-06 2.51D-08 117.3 + d= 0,ls=0.0,diis 2 -156.3728467878 -3.71D-09 1.99D-06 6.80D-09 117.4 - Total DFT energy = -156.230720334988 - One electron energy = -446.060801382660 - Coulomb energy = 194.180743770941 - Exchange-Corr. energy = -24.524714639763 - Nuclear repulsion energy = 120.174051916494 + Total DFT energy = -156.372846787833 + One electron energy = -444.629138337900 + Coulomb energy = 193.580069619585 + Exchange-Corr. energy = -24.590067416320 + Nuclear repulsion energy = 119.266289346802 - Numeric. integr. density = 31.999978586073 + Numeric. integr. density = 31.999993578046 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009160D+01 - MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013014D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985556 6 C s + 10 0.985532 2 C s 11 0.109955 2 C s + 15 -0.094807 2 C s 30 0.032902 6 C s - Vector 5 Occ=2.000000D+00 E=-8.428060D-01 - MO Center= 1.1D-01, 9.2D-02, -5.1D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011294D+01 + MO Center= -9.5D-01, -4.8D-01, 4.1D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.451436 2 C s 45 0.186920 10 C s - 10 -0.173566 2 C s 6 0.167623 1 C s - 11 0.163761 2 C s + 1 0.895701 1 C s 40 -0.413384 10 C s + 2 0.103196 1 C s 6 -0.089328 1 C s + 41 -0.049229 10 C s 45 0.046748 10 C s - Vector 6 Occ=2.000000D+00 E=-7.031076D-01 - MO Center= -8.4D-01, -4.1D-01, 9.9D-02, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011227D+01 + MO Center= -4.9D-02, 7.9D-01, -5.2D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574456 1 C s 45 -0.201602 10 C s - 1 -0.188785 1 C s 2 0.179027 1 C s + 40 0.895181 10 C s 1 0.412300 1 C s + 41 0.101160 10 C s 45 -0.081998 10 C s + 2 0.045001 1 C s 6 -0.032599 1 C s + 10 0.025669 2 C s - Vector 7 Occ=2.000000D+00 E=-6.662104D-01 - MO Center= 5.6D-01, 1.9D-01, 8.7D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010185D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413160 6 C s 45 -0.401754 10 C s - 13 -0.175133 2 C py 26 0.162526 6 C s - 25 -0.158441 6 C s + 25 0.985076 6 C s 26 0.106413 6 C s + 30 -0.080817 6 C s 15 0.025101 2 C s - Vector 8 Occ=2.000000D+00 E=-5.313237D-01 - MO Center= 3.2D-01, 4.0D-01, 3.7D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030054D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.457126 2 C s 45 -0.332044 10 C s - 30 -0.299572 6 C s 43 -0.184276 10 C py - 6 -0.162333 1 C s + 15 0.333233 2 C s 6 0.241058 1 C s + 45 0.238928 10 C s 30 0.197994 6 C s + 11 0.171576 2 C s 10 -0.161961 2 C s + 26 0.112982 6 C s 25 -0.102332 6 C s + 1 -0.099846 1 C s 40 -0.100092 10 C s - Vector 9 Occ=2.000000D+00 E=-4.760624D-01 - MO Center= -2.0D-01, -2.3D-02, -2.0D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.902162D-01 + MO Center= -5.0D-01, 4.0D-02, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.188107 1 C px 15 0.172121 2 C s + 6 0.483525 1 C s 45 -0.438093 10 C s + 1 -0.158496 1 C s 2 0.149907 1 C s + 40 0.143454 10 C s 41 -0.135331 10 C s + 13 -0.102924 2 C py 23 0.096356 5 H s + 12 -0.090363 2 C px 19 0.089796 3 H s - Vector 10 Occ=2.000000D+00 E=-4.489924D-01 - MO Center= 5.8D-02, -5.8D-02, 1.6D-01, r^2= 3.6D+00 + Vector 7 Occ=2.000000D+00 E=-6.787251D-01 + MO Center= 4.5D-01, -1.8D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.220889 1 C py 27 0.199006 6 C px - 30 0.188394 6 C s 42 -0.167743 10 C px - 8 0.156397 1 C py 12 -0.151979 2 C px + 30 0.416139 6 C s 45 -0.327741 10 C s + 6 -0.252495 1 C s 26 0.172667 6 C s + 25 -0.163743 6 C s 12 0.156330 2 C px + 40 0.106973 10 C s 41 -0.102634 10 C s + 34 0.095210 7 H s 36 0.093941 8 H s - Vector 11 Occ=2.000000D+00 E=-4.312877D-01 - MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.208255D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.257705 1 C pz 9 0.204239 1 C pz - 28 0.180725 6 C py 19 -0.154782 3 H s + 15 0.463666 2 C s 30 -0.283016 6 C s + 6 -0.188621 1 C s 45 -0.183959 10 C s + 27 -0.178289 6 C px 3 0.140559 1 C px + 43 -0.139740 10 C py 11 0.138733 2 C s + 10 -0.134457 2 C s 34 -0.127990 7 H s - Vector 12 Occ=2.000000D+00 E=-3.845464D-01 - MO Center= -2.9D-01, -4.3D-01, 1.2D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513290D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.197018 1 C pz 28 -0.175638 6 C py - 23 0.174103 5 H s 27 0.171869 6 C px - 24 0.170470 5 H s 9 0.160152 1 C pz - 12 -0.159986 2 C px 43 -0.157222 10 C py + 28 0.220269 6 C py 3 -0.175238 1 C px + 13 0.156197 2 C py 34 -0.149448 7 H s + 32 0.142246 6 C py 36 0.136749 8 H s + 27 0.129852 6 C px 12 0.127344 2 C px + 42 0.127231 10 C px 35 -0.120291 7 H s - Vector 13 Occ=2.000000D+00 E=-3.760488D-01 - MO Center= 1.3D-01, 5.4D-02, 1.6D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.439648D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.225375 10 C px 28 -0.203274 6 C py - 4 0.194033 1 C py 46 0.168646 10 C px - 8 0.154122 1 C py 36 -0.153034 8 H s - 32 -0.152073 6 C py + 4 0.198165 1 C py 27 0.191995 6 C px + 12 -0.182597 2 C px 42 -0.180674 10 C px + 23 -0.155645 5 H s 51 -0.145168 12 H s + 8 0.142015 1 C py 46 -0.132838 10 C px + 30 0.124232 6 C s 43 -0.121861 10 C py - Vector 14 Occ=2.000000D+00 E=-3.596365D-01 - MO Center= -4.2D-02, 2.7D-01, 5.1D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.299655D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.229141 2 C px 3 0.222487 1 C px - 42 0.204335 10 C px 7 0.177280 1 C px - 27 0.174153 6 C px 52 0.165565 12 H s - 46 0.161855 10 C px 51 0.151379 12 H s + 5 0.210177 1 C pz 44 0.209127 10 C pz + 9 0.154324 1 C pz 48 0.154605 10 C pz + 38 -0.142110 9 H s 19 -0.140991 3 H s + 14 0.133868 2 C pz 21 0.133711 4 H s + 4 0.131287 1 C py 20 -0.130627 3 H s - Vector 15 Occ=2.000000D+00 E=-3.388151D-01 - MO Center= -7.5D-03, 1.4D-01, -6.9D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.840159D-01 + MO Center= -7.2D-01, 2.4D-01, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.256610 2 C py 43 -0.201249 10 C py - 17 0.192455 2 C py 39 -0.191860 9 H s - 44 0.172793 10 C pz 29 0.150362 6 C pz + 5 0.240980 1 C pz 44 -0.232842 10 C pz + 9 0.192777 1 C pz 48 -0.185585 10 C pz + 38 0.171787 9 H s 19 -0.166833 3 H s + 39 0.156492 9 H s 21 0.154899 4 H s + 20 -0.151303 3 H s 43 -0.151153 10 C py - Vector 16 Occ=2.000000D+00 E=-1.753136D-01 - MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.692876D-01 + MO Center= 6.5D-02, -5.2D-02, 4.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.418320 6 C pz 48 -0.397010 10 C pz - 29 0.326314 6 C pz 44 -0.308896 10 C pz - 18 0.214252 2 C pz 45 0.172616 10 C s - 39 0.170943 9 H s 14 0.156082 2 C pz + 42 0.249674 10 C px 4 0.195677 1 C py + 46 0.196602 10 C px 51 0.176182 12 H s + 23 -0.170267 5 H s 52 0.165932 12 H s + 24 -0.161103 5 H s 28 -0.155422 6 C py + 8 0.153919 1 C py 5 -0.124015 1 C pz - Vector 17 Occ=0.000000D+00 E= 1.813042D-02 - MO Center= 4.5D-01, 1.8D-01, -1.3D-01, r^2= 3.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.654042D-01 + MO Center= -9.7D-02, -3.3D-02, -1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.541277 10 C s 33 -0.521281 6 C pz - 18 0.484385 2 C pz 48 -0.433440 10 C pz - 30 0.314087 6 C s 39 -0.306497 9 H s - 29 -0.293897 6 C pz 14 0.280727 2 C pz - 44 -0.246354 10 C pz 50 -0.233438 11 H s + 12 0.229976 2 C px 27 -0.209458 6 C px + 3 -0.204278 1 C px 42 -0.176524 10 C px + 7 -0.157365 1 C px 46 -0.151387 10 C px + 16 0.144542 2 C px 50 0.119173 11 H s + 31 -0.115526 6 C px 22 0.114786 4 H s - Vector 18 Occ=0.000000D+00 E= 3.783017D-02 - MO Center= 8.8D-02, 1.8D-01, -7.3D-01, r^2= 2.6D+00 + Vector 15 Occ=2.000000D+00 E=-3.340065D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.201297 9 H s 18 0.614032 2 C pz - 20 0.500431 3 H s 45 -0.433234 10 C s - 6 -0.338362 1 C s 15 -0.329646 2 C s - 48 0.284191 10 C pz 14 0.282183 2 C pz - 38 0.209936 9 H s 9 0.189984 1 C pz + 13 0.227301 2 C py 43 -0.215895 10 C py + 3 -0.202145 1 C px 47 -0.168586 10 C py + 12 0.156860 2 C px 17 0.156446 2 C py + 7 -0.155020 1 C px 4 -0.153708 1 C py + 37 -0.154352 8 H s 35 0.153442 7 H s - Vector 19 Occ=0.000000D+00 E= 1.280748D-01 - MO Center= -3.2D-01, -1.2D-01, 2.8D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.414823D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.361140 1 C s 22 -0.847789 4 H s - 24 -0.851337 5 H s 37 -0.659079 8 H s - 52 -0.648405 12 H s 30 0.603929 6 C s - 45 0.538960 10 C s 47 0.535210 10 C py - 35 -0.487559 7 H s 50 -0.483160 11 H s + 33 0.330184 6 C pz 29 0.304142 6 C pz + 18 0.269478 2 C pz 14 0.262659 2 C pz + 32 0.180024 6 C py 28 0.167217 6 C py + 13 0.156147 2 C py 17 0.153102 2 C py + 39 0.128476 9 H s 20 0.127801 3 H s - Vector 20 Occ=0.000000D+00 E= 1.602474D-01 - MO Center= -6.1D-01, 5.7D-01, 1.5D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.528104D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.077899 11 H s 46 0.854417 10 C px - 22 0.799903 4 H s 52 -0.788039 12 H s - 24 -0.731133 5 H s 7 0.693989 1 C px - 6 0.542897 1 C s 8 -0.467863 1 C py - 15 -0.393384 2 C s 37 -0.300839 8 H s + 33 -0.554431 6 C pz 18 0.520048 2 C pz + 14 0.319923 2 C pz 17 0.312672 2 C py + 32 -0.306078 6 C py 29 -0.295644 6 C pz + 39 0.291842 9 H s 20 0.286329 3 H s + 22 -0.237478 4 H s 50 -0.225410 11 H s - Vector 21 Occ=0.000000D+00 E= 1.641092D-01 - MO Center= -1.8D-01, -6.1D-01, 3.9D-01, r^2= 5.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.200283D-01 + MO Center= -2.0D-01, 4.4D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.918774 7 H s 8 0.901984 1 C py - 24 0.890820 5 H s 22 -0.836793 4 H s - 37 -0.758611 8 H s 32 0.680577 6 C py - 6 0.491680 1 C s 45 -0.358960 10 C s - 15 -0.351869 2 C s 50 0.327417 11 H s + 6 1.250273 1 C s 45 1.228420 10 C s + 52 -0.694973 12 H s 24 -0.672507 5 H s + 30 0.657071 6 C s 22 -0.646989 4 H s + 50 -0.634468 11 H s 20 -0.627019 3 H s + 39 -0.612288 9 H s 37 -0.544912 8 H s - Vector 22 Occ=0.000000D+00 E= 1.763623D-01 - MO Center= -3.4D-01, -1.5D-01, -1.6D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.583434D-01 + MO Center= -1.2D-01, 2.3D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.670522 1 C s 20 -1.142541 3 H s - 37 0.779249 8 H s 45 -0.763842 10 C s - 30 -0.721064 6 C s 52 0.715028 12 H s - 22 -0.671227 4 H s 24 -0.549207 5 H s - 31 -0.440247 6 C px 50 0.436053 11 H s + 52 -0.848922 12 H s 46 0.815447 10 C px + 24 -0.721707 5 H s 50 0.705787 11 H s + 22 0.657815 4 H s 39 0.656032 9 H s + 37 -0.583883 8 H s 20 0.566656 3 H s + 8 -0.487504 1 C py 31 0.450306 6 C px - Vector 23 Occ=0.000000D+00 E= 1.986241D-01 - MO Center= 3.7D-01, 7.4D-01, 4.9D-02, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.664174D-01 + MO Center= 4.7D-01, -5.8D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.724654 10 C s 30 -1.075227 6 C s - 52 -1.025179 12 H s 50 -0.954197 11 H s - 35 0.742814 7 H s 37 0.694136 8 H s - 15 -0.619094 2 C s 20 -0.530280 3 H s - 9 -0.485451 1 C pz 17 -0.414725 2 C py + 35 1.047032 7 H s 37 -0.853561 8 H s + 32 0.672871 6 C py 24 0.600600 5 H s + 6 0.563559 1 C s 45 -0.561823 10 C s + 8 0.542129 1 C py 22 -0.447012 4 H s + 20 -0.433586 3 H s 50 0.376139 11 H s - Vector 24 Occ=0.000000D+00 E= 2.055887D-01 - MO Center= -4.4D-01, -8.7D-01, -1.7D-02, r^2= 5.0D+00 + Vector 21 Occ=0.000000D+00 E= 1.836471D-01 + MO Center= -6.0D-01, 5.9D-02, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.316521 6 C s 20 -1.221793 3 H s - 9 -1.120190 1 C pz 35 -0.818985 7 H s - 24 0.804193 5 H s 22 0.641985 4 H s - 37 -0.603895 8 H s 15 -0.574626 2 C s - 39 0.431016 9 H s 18 0.418756 2 C pz + 6 1.685864 1 C s 45 -1.570256 10 C s + 24 -0.901499 5 H s 20 -0.790137 3 H s + 39 0.782223 9 H s 52 0.750946 12 H s + 50 0.709239 11 H s 22 -0.702498 4 H s + 37 0.298782 8 H s 7 -0.295170 1 C px - Vector 25 Occ=0.000000D+00 E= 2.391201D-01 - MO Center= -2.1D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 + Vector 22 Occ=0.000000D+00 E= 1.915865D-01 + MO Center= 6.3D-01, -3.7D-01, 9.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.489145 2 C s 6 -0.959613 1 C s - 35 0.872363 7 H s 47 0.853688 10 C py - 8 -0.802302 1 C py 45 -0.802551 10 C s - 30 -0.740752 6 C s 7 -0.638987 1 C px - 31 0.600055 6 C px 22 0.559738 4 H s + 30 1.512624 6 C s 35 -0.915790 7 H s + 37 -0.907274 8 H s 45 -0.828833 10 C s + 39 0.701521 9 H s 52 0.623307 12 H s + 24 0.577479 5 H s 6 -0.543461 1 C s + 20 0.494025 3 H s 22 -0.471512 4 H s - Vector 26 Occ=0.000000D+00 E= 2.436882D-01 - MO Center= 1.1D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 1.993797D-01 + MO Center= -4.4D-01, -1.3D-01, 3.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.197513 2 C s 46 1.023821 10 C px - 50 1.006603 11 H s 52 -1.005041 12 H s - 7 -0.859372 1 C px 24 0.781474 5 H s - 37 0.707574 8 H s 35 -0.692396 7 H s - 6 -0.674583 1 C s 32 -0.651401 6 C py + 30 1.023306 6 C s 20 -0.913559 3 H s + 22 0.886887 4 H s 9 -0.870529 1 C pz + 50 0.740323 11 H s 35 -0.649061 7 H s + 48 -0.606654 10 C pz 39 -0.580291 9 H s + 37 -0.513394 8 H s 45 -0.473689 10 C s - Vector 27 Occ=0.000000D+00 E= 3.435164D-01 - MO Center= 3.0D-01, 2.2D-01, 6.3D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.045080D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.724844 2 C py 16 1.509650 2 C px - 47 1.468859 10 C py 32 -1.423428 6 C py - 45 -1.333690 10 C s 7 1.134128 1 C px - 15 1.074558 2 C s 37 1.024158 8 H s - 35 -0.996001 7 H s 6 0.929863 1 C s + 50 -1.083389 11 H s 39 1.053363 9 H s + 20 -0.913030 3 H s 22 0.882774 4 H s + 48 0.831457 10 C pz 9 -0.717006 1 C pz + 47 0.569807 10 C py 8 -0.417789 1 C py + 44 0.213538 10 C pz 46 -0.201655 10 C px - Vector 28 Occ=0.000000D+00 E= 3.951518D-01 - MO Center= 8.5D-01, -3.2D-01, 1.6D-01, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 2.351727D-01 + MO Center= 2.6D-01, -6.4D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.422631 6 C s 16 2.258545 2 C px - 31 2.193160 6 C px 17 -1.733009 2 C py - 15 1.556184 2 C s 32 -0.991544 6 C py - 47 -0.838369 10 C py 8 0.826904 1 C py - 46 -0.796601 10 C px 52 0.737288 12 H s + 52 -1.091008 12 H s 24 1.010711 5 H s + 46 0.878198 10 C px 37 0.770339 8 H s + 35 -0.693981 7 H s 8 0.625180 1 C py + 22 -0.580554 4 H s 50 0.524574 11 H s + 7 -0.485657 1 C px 32 -0.472899 6 C py - Vector 29 Occ=0.000000D+00 E= 6.451871D-01 - MO Center= -4.5D-01, 7.5D-02, -4.9D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.493734D-01 + MO Center= -2.5D-01, -4.8D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.621590 1 C py 46 -0.519063 10 C px - 4 -0.482307 1 C py 31 0.408212 6 C px - 42 0.399593 10 C px 27 -0.374952 6 C px - 23 0.370295 5 H s 9 -0.343646 1 C pz - 39 0.290607 9 H s 49 -0.268013 11 H s + 15 2.846937 2 C s 6 -1.145970 1 C s + 45 -1.037434 10 C s 7 -0.943695 1 C px + 47 0.913101 10 C py 30 -0.686147 6 C s + 16 -0.605729 2 C px 8 -0.572590 1 C py + 48 -0.511392 10 C pz 18 -0.330643 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449422D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.799236 2 C py 7 1.299759 1 C px + 16 1.265439 2 C px 32 -1.147625 6 C py + 6 1.120420 1 C s 37 1.119716 8 H s + 47 1.113202 10 C py 45 -1.106796 10 C s + 35 -1.082927 7 H s 18 -0.798890 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.352366D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862102 6 C s 16 -2.581965 2 C px + 31 -2.393020 6 C px 15 -2.322219 2 C s + 18 -1.208083 2 C pz 17 1.197438 2 C py + 32 1.179612 6 C py 33 -1.096244 6 C pz + 8 -0.852885 1 C py 46 0.812321 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.491031D-01 + MO Center= -3.7D-01, 7.9D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.612958 10 C px 8 0.566364 1 C py + 42 0.465441 10 C px 4 -0.443168 1 C py + 9 -0.373646 1 C pz 23 0.369732 5 H s + 51 0.355554 12 H s 27 -0.310617 6 C px + 5 0.272189 1 C pz 47 -0.270858 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.913710D-01 + MO Center= -1.6D-01, -3.2D-01, 8.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.979138 1 C px 3 -0.632662 1 C px + 32 -0.610888 6 C py 47 0.524136 10 C py + 46 -0.438448 10 C px 16 0.432788 2 C px + 31 -0.407755 6 C px 48 -0.384830 10 C pz + 43 -0.347819 10 C py 34 -0.313190 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.009897D-01 + MO Center= 3.1D-01, -2.0D-01, 9.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.611015 10 C py 29 -0.577845 6 C pz + 9 0.553094 1 C pz 33 0.483702 6 C pz + 14 -0.424560 2 C pz 16 -0.354616 2 C px + 43 -0.348106 10 C py 7 -0.312511 1 C px + 48 0.295611 10 C pz 13 -0.283280 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110569D-01 + MO Center= 7.8D-02, 2.0D-01, -7.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.788864 10 C py 16 0.768353 2 C px + 15 -0.695566 2 C s 48 0.661006 10 C pz + 8 0.605906 1 C py 7 0.581993 1 C px + 43 0.523262 10 C py 18 0.463143 2 C pz + 30 -0.463434 6 C s 3 -0.445005 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.675202D-01 + MO Center= -3.8D-01, 8.9D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.876957 1 C pz 48 -0.877948 10 C pz + 8 0.547177 1 C py 44 0.525856 10 C pz + 5 -0.512122 1 C pz 47 -0.499010 10 C py + 19 0.337778 3 H s 38 -0.338254 9 H s + 4 -0.330501 1 C py 21 -0.309307 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119674D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.822545 6 C pz 29 -0.720421 6 C pz + 32 0.494243 6 C py 28 -0.436235 6 C py + 18 -0.389843 2 C pz 14 0.378039 2 C pz + 17 -0.352587 2 C py 16 0.270336 2 C px + 48 -0.259771 10 C pz 13 0.256812 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.407515D-01 + MO Center= 1.1D-01, -1.9D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036651 2 C py 47 0.792268 10 C py + 13 -0.644613 2 C py 7 0.637567 1 C px + 16 0.578841 2 C px 48 -0.489528 10 C pz + 8 0.466395 1 C py 18 -0.447356 2 C pz + 34 0.436695 7 H s 23 0.381726 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.502718D-01 + MO Center= 1.1D+00, -6.3D-01, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670618 8 H s 31 0.652366 6 C px + 7 0.563194 1 C px 34 -0.539777 7 H s + 12 -0.513348 2 C px 30 0.488303 6 C s + 27 -0.464584 6 C px 46 0.347164 10 C px + 16 0.327495 2 C px 33 0.300448 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.985086D-01 + MO Center= -8.0D-02, 9.1D-03, 1.6D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.576510 2 C px 18 1.331290 2 C pz + 30 -1.325566 6 C s 9 -0.972598 1 C pz + 46 -0.957631 10 C px 6 0.768904 1 C s + 45 0.739915 10 C s 48 -0.632904 10 C pz + 8 0.580174 1 C py 24 0.558603 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.326891D-01 + MO Center= -1.3D-01, -1.2D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.050567 10 C pz 8 1.039626 1 C py + 16 0.960958 2 C px 17 -0.954580 2 C py + 9 0.910407 1 C pz 18 -0.824402 2 C pz + 46 -0.750591 10 C px 47 0.727570 10 C py + 50 -0.674154 11 H s 22 -0.663517 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.731461D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957831 2 C px 30 -0.776587 6 C s + 18 0.538705 2 C pz 38 0.499485 9 H s + 19 0.493389 3 H s 21 0.484270 4 H s + 49 0.483692 11 H s 46 -0.480872 10 C px + 8 0.472834 1 C py 17 -0.471098 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.939708D-01 + MO Center= 1.3D-01, -1.2D-01, 2.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315616 10 C px 17 -1.048169 2 C py + 8 0.907872 1 C py 16 -0.781210 2 C px + 52 -0.780728 12 H s 24 0.768941 5 H s + 9 -0.740304 1 C pz 6 -0.716376 1 C s + 35 0.713653 7 H s 37 -0.705606 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042849D+00 + MO Center= -6.7D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.722950 3 H s 18 0.690533 2 C pz + 39 0.646099 9 H s 50 -0.628161 11 H s + 19 -0.585051 3 H s 38 -0.572675 9 H s + 22 -0.542730 4 H s 49 0.535878 11 H s + 21 0.527149 4 H s 14 -0.384310 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052781D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.445124 6 C py 35 1.297539 7 H s + 37 -1.252103 8 H s 31 0.889062 6 C px + 46 -0.773822 10 C px 28 -0.720971 6 C py + 22 0.595740 4 H s 33 -0.594528 6 C pz + 8 -0.582482 1 C py 24 -0.513562 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077902D+00 + MO Center= -9.2D-01, 3.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.016881 3 H s 39 -1.020023 9 H s + 50 0.894610 11 H s 22 -0.877259 4 H s + 38 0.637954 9 H s 19 -0.620151 3 H s + 9 0.584779 1 C pz 48 -0.550095 10 C pz + 49 -0.528237 11 H s 21 0.518102 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087662D+00 + MO Center= -1.6D-01, -1.9D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.820875 5 H s 51 -0.710748 12 H s + 24 -0.640944 5 H s 32 -0.601658 6 C py + 52 0.507645 12 H s 17 -0.482481 2 C py + 31 -0.468956 6 C px 46 0.448501 10 C px + 16 -0.417158 2 C px 7 -0.407973 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110919D+00 + MO Center= 3.9D-01, -1.2D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.940581 12 H s 24 0.918057 5 H s + 51 -0.798049 12 H s 23 -0.706485 5 H s + 31 0.687863 6 C px 37 -0.668623 8 H s + 35 -0.605077 7 H s 27 -0.420299 6 C px + 30 0.385960 6 C s 6 -0.369477 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147123D+00 + MO Center= -6.6D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.864340 12 H s 8 0.797678 1 C py + 47 0.786124 10 C py 24 0.748952 5 H s + 46 0.632630 10 C px 45 0.586982 10 C s + 6 -0.540247 1 C s 50 -0.516304 11 H s + 21 -0.503249 4 H s 49 0.499927 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167509D+00 + MO Center= 2.1D-01, -1.9D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738562 2 C px 30 -1.658759 6 C s + 31 1.385690 6 C px 17 -1.354788 2 C py + 18 1.308030 2 C pz 15 0.715376 2 C s + 35 -0.712139 7 H s 37 -0.710178 8 H s + 6 0.692136 1 C s 45 0.691232 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424150D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.294129 6 C s 26 -1.249449 6 C s + 11 -0.930571 2 C s 15 0.903469 2 C s + 16 -0.810996 2 C px 37 -0.616677 8 H s + 35 -0.593974 7 H s 41 -0.543907 10 C s + 2 -0.539471 1 C s 45 0.529350 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510243D+00 + MO Center= 6.3D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.083172 2 C py 32 -2.211142 6 C py + 16 2.193310 2 C px 45 -1.439948 10 C s + 31 -1.400678 6 C px 6 1.333906 1 C s + 18 -1.340292 2 C pz 33 0.986746 6 C pz + 7 0.856299 1 C px 35 -0.770629 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742294D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716893 6 C s 6 -1.974774 1 C s + 45 -1.848305 10 C s 15 -1.781191 2 C s + 16 -1.748029 2 C px 26 -1.308376 6 C s + 41 0.964832 10 C s 2 0.925763 1 C s + 31 -0.895276 6 C px 11 0.714351 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911037D+00 + MO Center= 4.7D-02, -7.3D-02, 2.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938917 2 C s 45 -2.757592 10 C s + 6 -2.607629 1 C s 30 -2.181947 6 C s + 11 -1.625475 2 C s 41 0.977539 10 C s + 2 0.928115 1 C s 7 -0.599077 1 C px + 31 0.566592 6 C px 52 0.499042 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034878D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.112597 1 C s 45 -3.959606 10 C s + 17 2.184831 2 C py 16 1.609859 2 C px + 2 -1.518132 1 C s 41 1.466978 10 C s + 18 -0.950124 2 C pz 32 -0.866525 6 C py + 7 0.759963 1 C px 47 0.703168 10 C py center of mass -------------- - x = 0.01993903 y = 0.01606635 z = 0.10703722 + x = 0.16148839 y = -0.23576601 z = 0.09140881 moments of inertia (a.u.) ------------------ - 196.860232173589 -11.820668783120 -1.693491113422 - -11.820668783120 217.345089358386 33.599102635528 - -1.693491113422 33.599102635528 378.051856990628 + 215.125609899674 -22.215445996271 -23.455878111143 + -22.215445996271 251.410400168436 78.703072458440 + -23.455878111143 78.703072458440 341.739390430548 Multipole analysis of the density --------------------------------- @@ -102518,19 +175724,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.327851 -0.051715 -0.051715 -0.224422 - 1 0 1 0 -0.115587 -0.218816 -0.218816 0.322046 - 1 0 0 1 -0.061387 -1.497009 -1.497009 2.932631 + 1 1 0 0 -0.157585 -2.090682 -2.090682 4.023779 + 1 0 1 0 0.059539 3.533786 3.533786 -7.008033 + 1 0 0 1 -0.114529 -1.143336 -1.143336 2.172143 - 2 2 0 0 -19.327103 -74.161972 -74.161972 128.996841 - 2 1 1 0 0.681842 -4.095642 -4.095642 8.873126 - 2 1 0 1 -0.407097 -0.451295 -0.451295 0.495493 - 2 0 2 0 -20.085950 -67.421157 -67.421157 114.756364 - 2 0 1 1 0.340935 10.339107 10.339107 -20.337279 - 2 0 0 2 -21.422456 -18.341097 -18.341097 15.259739 + 2 2 0 0 -19.096220 -71.167880 -71.167880 123.239541 + 2 1 1 0 0.255659 -6.834177 -6.834177 13.924012 + 2 1 0 1 0.155378 -7.106353 -7.106353 14.368085 + 2 0 2 0 -19.373429 -60.895813 -60.895813 102.418197 + 2 0 1 1 -0.794176 24.684893 24.684893 -50.163962 + 2 0 0 2 -20.433612 -31.901007 -31.901007 43.368403 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -102551,28 +175818,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.430579 -1.316593 0.295548 -0.002138 0.002309 -0.004192 - 2 C 0.140831 0.008438 0.290685 -0.009852 0.018988 -0.013726 - 3 H -3.003701 -1.899727 -1.618723 -0.003229 -0.002290 -0.002816 - 4 H -3.918848 -0.075346 1.027684 -0.002429 0.000742 -0.001924 - 5 H -2.292725 -3.006294 1.464865 0.002967 0.002424 -0.001588 - 6 C 2.386256 -1.283296 0.402199 0.001265 0.002615 -0.027049 - 7 H 2.449735 -3.168271 1.145449 -0.002778 0.009345 0.006362 - 8 H 4.117584 -0.181237 0.238913 -0.000963 0.006417 -0.001877 - 9 H 0.688966 0.583562 -2.149080 0.025656 -0.063982 0.008426 - 10 C 0.129261 2.688234 -0.476895 -0.005451 0.012158 0.020423 - 11 H -1.546007 3.818327 0.040572 -0.004580 0.009857 0.019190 - 12 H 1.925961 3.670332 -0.286273 0.001533 0.001418 -0.001230 + 1 C -2.252752 -1.557483 0.365101 -0.000103 0.000372 0.000323 + 2 C 0.315528 -0.303762 0.217986 -0.000854 0.000106 0.000885 + 3 H -2.897673 -2.019626 -1.551447 0.001247 0.000949 0.000394 + 4 H -3.660004 -0.273478 1.186728 -0.000540 0.000015 -0.000764 + 5 H -2.197057 -3.295484 1.480395 -0.000076 0.000235 -0.000354 + 6 C 2.413673 -1.315417 1.186570 -0.000651 0.000104 0.000926 + 7 H 2.431158 -3.117748 2.171332 0.001773 -0.001323 -0.000333 + 8 H 4.227963 -0.382665 0.961558 -0.000328 0.000166 -0.001123 + 9 H -0.129162 1.760110 -3.255933 0.000321 -0.000509 0.000599 + 10 C 0.363153 2.142775 -1.276552 -0.000326 -0.000290 0.000396 + 11 H -1.021090 3.505059 -0.551599 0.000497 0.000472 -0.001086 + 12 H 2.232029 3.019124 -1.227518 -0.000959 -0.000296 0.000137 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.23072033498838 + neb: final energy -156.37284678783300 neb: running bead 7 NWChem DFT Module @@ -102582,6 +175849,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -102598,9 +175875,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -102629,7 +175906,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -102641,313 +175918,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 720.2 - Time prior to 1st pass: 720.2 + Time after variat. SCF: 117.7 + Time prior to 1st pass: 117.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.939D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3288606270 -2.77D+02 1.01D-04 1.94D-05 721.0 - d= 0,ls=0.0,diis 2 -156.3288640470 -3.42D-06 4.43D-05 2.26D-06 721.3 - d= 0,ls=0.0,diis 3 -156.3288640569 -9.86D-09 2.30D-05 2.25D-06 721.6 - d= 0,ls=0.0,diis 4 -156.3288643392 -2.82D-07 5.28D-06 1.18D-07 721.9 - d= 0,ls=0.0,diis 5 -156.3288643537 -1.45D-08 1.41D-06 5.76D-09 722.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3288643545 -8.10D-10 2.82D-07 1.37D-10 722.5 - d= 0,ls=0.0,diis 7 -156.3288643545 -1.89D-11 1.40D-07 1.53D-11 722.8 + d= 0,ls=0.0,diis 1 -156.3730083425 -2.76D+02 3.01D-06 2.06D-08 117.7 + d= 0,ls=0.0,diis 2 -156.3730083453 -2.81D-09 1.94D-06 6.89D-09 117.8 - Total DFT energy = -156.328864354539 - One electron energy = -446.827437358082 - Coulomb energy = 194.668996780353 - Exchange-Corr. energy = -24.591321747802 - Nuclear repulsion energy = 120.420897970992 + Total DFT energy = -156.373008345269 + One electron energy = -444.627638489225 + Coulomb energy = 193.579331059082 + Exchange-Corr. energy = -24.590068821643 + Nuclear repulsion energy = 119.265367906516 - Numeric. integr. density = 32.000022735286 + Numeric. integr. density = 31.999994232646 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009496D+01 - MO Center= 1.3D+00, -6.6D-01, 3.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013009D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985379 6 C s + 10 0.985526 2 C s 11 0.109950 2 C s + 15 -0.094821 2 C s 30 0.032948 6 C s - Vector 5 Occ=2.000000D+00 E=-8.193680D-01 - MO Center= 8.5D-02, 9.6D-02, 1.2D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011292D+01 + MO Center= -8.8D-01, -3.9D-01, -1.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363484 2 C s 45 0.258662 10 C s - 6 0.195849 1 C s 30 0.164369 6 C s - 10 -0.163017 2 C s 11 0.163089 2 C s + 1 0.870353 1 C s 40 -0.464468 10 C s + 2 0.100413 1 C s 6 -0.087280 1 C s + 41 -0.054996 10 C s 45 0.051433 10 C s - Vector 6 Occ=2.000000D+00 E=-6.950946D-01 - MO Center= -7.9D-01, -2.4D-01, 5.4D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011231D+01 + MO Center= -1.1D-01, 7.0D-01, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.556758 1 C s 45 -0.309017 10 C s - 1 -0.182133 1 C s 2 0.172209 1 C s + 40 0.869773 10 C s 1 0.463412 1 C s + 41 0.098154 10 C s 45 -0.079255 10 C s + 2 0.050895 1 C s 6 -0.037649 1 C s + 10 0.026403 2 C s - Vector 7 Occ=2.000000D+00 E=-6.741772D-01 - MO Center= 5.7D-01, 9.8D-02, 7.0D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010184D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.422779 6 C s 45 -0.399419 10 C s - 26 0.170859 6 C s 25 -0.164101 6 C s + 25 0.985076 6 C s 26 0.106415 6 C s + 30 -0.080844 6 C s 15 0.025114 2 C s - Vector 8 Occ=2.000000D+00 E=-5.168879D-01 - MO Center= 3.3D-01, 4.8D-02, 1.0D-01, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.029987D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.478864 2 C s 30 -0.284057 6 C s - 45 -0.239329 10 C s 6 -0.183038 1 C s - 43 -0.175883 10 C py 27 -0.173085 6 C px + 15 0.333073 2 C s 6 0.240828 1 C s + 45 0.239064 10 C s 30 0.198185 6 C s + 11 0.171645 2 C s 10 -0.161986 2 C s + 26 0.113065 6 C s 25 -0.102414 6 C s + 1 -0.099837 1 C s 40 -0.100018 10 C s - Vector 9 Occ=2.000000D+00 E=-4.640392D-01 - MO Center= -4.2D-02, 3.3D-01, -7.4D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.902380D-01 + MO Center= -4.9D-01, 5.6D-02, -1.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.184470 10 C py 49 0.156438 11 H s + 6 0.479798 1 C s 45 -0.442762 10 C s + 1 -0.157253 1 C s 2 0.148709 1 C s + 40 0.145000 10 C s 41 -0.136837 10 C s + 13 -0.104405 2 C py 23 0.095830 5 H s + 51 -0.090701 12 H s 19 0.088866 3 H s - Vector 10 Occ=2.000000D+00 E=-4.452303D-01 - MO Center= 1.8D-01, -7.6D-02, 1.6D-01, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786902D-01 + MO Center= 4.4D-01, -1.9D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.200657 1 C py 12 -0.193465 2 C px - 42 -0.193676 10 C px 27 0.173510 6 C px - 30 0.157721 6 C s 28 -0.151034 6 C py + 30 0.416429 6 C s 45 -0.321229 10 C s + 6 -0.259881 1 C s 26 0.172823 6 C s + 25 -0.163883 6 C s 12 0.157403 2 C px + 40 0.104888 10 C s 41 -0.100690 10 C s + 34 0.095218 7 H s 36 0.094180 8 H s - Vector 11 Occ=2.000000D+00 E=-4.334449D-01 - MO Center= -1.0D-01, -1.4D-01, 4.0D-02, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-5.207895D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.204235 6 C py 44 0.181461 10 C pz - 4 0.153552 1 C py 21 0.152603 4 H s + 15 0.463689 2 C s 30 -0.282883 6 C s + 6 -0.188256 1 C s 45 -0.184420 10 C s + 27 -0.177839 6 C px 3 0.140397 1 C px + 43 -0.140005 10 C py 11 0.138775 2 C s + 10 -0.134475 2 C s 34 -0.127650 7 H s - Vector 12 Occ=2.000000D+00 E=-3.929902D-01 - MO Center= -8.7D-01, -3.3D-01, -1.4D-01, r^2= 2.8D+00 + Vector 9 Occ=2.000000D+00 E=-4.513967D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.320622 1 C pz 9 0.255342 1 C pz - 19 -0.214165 3 H s 20 -0.202500 3 H s + 28 0.218554 6 C py 3 -0.174959 1 C px + 13 0.157572 2 C py 34 -0.148231 7 H s + 32 0.141160 6 C py 36 0.138271 8 H s + 27 0.133717 6 C px 12 0.124364 2 C px + 42 0.124448 10 C px 35 -0.119466 7 H s - Vector 13 Occ=2.000000D+00 E=-3.736186D-01 - MO Center= -1.7D-01, -2.8D-01, 2.4D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.438932D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.202315 1 C py 27 0.201515 6 C px - 3 0.194421 1 C px 21 -0.184370 4 H s - 22 -0.180514 4 H s 36 0.168735 8 H s - 37 0.164420 8 H s 8 -0.162681 1 C py - 7 0.151063 1 C px 42 -0.150122 10 C px + 4 0.197869 1 C py 27 0.189556 6 C px + 12 -0.185210 2 C px 42 -0.183638 10 C px + 23 -0.154753 5 H s 51 -0.146302 12 H s + 8 0.141707 1 C py 46 -0.134987 10 C px + 30 0.124747 6 C s 16 -0.122282 2 C px - Vector 14 Occ=2.000000D+00 E=-3.563451D-01 - MO Center= -7.0D-02, 6.5D-01, -3.3D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.299997D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.261626 10 C px 12 0.240679 2 C px - 46 -0.212060 10 C px 52 -0.200360 12 H s - 3 -0.194150 1 C px 51 -0.189815 12 H s - 27 -0.156805 6 C px 50 0.155498 11 H s - 7 -0.152351 1 C px + 5 0.210818 1 C pz 44 0.210390 10 C pz + 9 0.154935 1 C pz 48 0.155452 10 C pz + 38 -0.140968 9 H s 19 -0.139838 3 H s + 14 0.134246 2 C pz 21 0.134570 4 H s + 49 0.132802 11 H s 4 0.130008 1 C py - Vector 15 Occ=2.000000D+00 E=-3.236198D-01 - MO Center= 1.4D-01, 1.4D-01, 2.2D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.841055D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.300776 2 C py 17 0.218847 2 C py - 43 -0.214982 10 C py 44 0.215695 10 C pz - 48 0.177299 10 C pz 47 -0.164298 10 C py - 4 -0.158597 1 C py 35 0.154827 7 H s + 5 0.240184 1 C pz 44 -0.233931 10 C pz + 9 0.192148 1 C pz 48 -0.186697 10 C pz + 38 0.169226 9 H s 19 -0.165518 3 H s + 21 0.156923 4 H s 39 0.154013 9 H s + 49 -0.153159 11 H s 20 -0.150168 3 H s - Vector 16 Occ=2.000000D+00 E=-2.266847D-01 - MO Center= 6.1D-01, -2.2D-01, 1.4D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692373D-01 + MO Center= 5.7D-02, -7.6D-02, 4.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.367048 6 C pz 29 0.334739 6 C pz - 18 0.331205 2 C pz 14 0.294000 2 C pz - 44 -0.168883 10 C pz 48 -0.166273 10 C pz + 42 0.246985 10 C px 4 0.195972 1 C py + 46 0.194380 10 C px 51 0.175226 12 H s + 23 -0.172115 5 H s 52 0.165160 12 H s + 24 -0.162814 5 H s 8 0.154407 1 C py + 28 -0.154337 6 C py 5 -0.127172 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.032303D-02 - MO Center= 4.1D-01, -3.1D-01, 1.6D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.652282D-01 + MO Center= -8.5D-02, -2.4D-02, -3.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.627062 2 C pz 33 -0.587013 6 C pz - 20 0.445398 3 H s 14 0.366575 2 C pz - 39 0.365634 9 H s 29 -0.298454 6 C pz - 6 -0.212126 1 C s 9 0.171984 1 C pz - 32 -0.165075 6 C py 52 -0.159499 12 H s + 12 0.229525 2 C px 27 -0.207388 6 C px + 3 -0.203743 1 C px 42 -0.179346 10 C px + 7 -0.157103 1 C px 46 -0.153653 10 C px + 16 0.144334 2 C px 50 0.117436 11 H s + 31 -0.114165 6 C px 22 0.112644 4 H s - Vector 18 Occ=0.000000D+00 E= 1.092551D-01 - MO Center= -3.5D-01, 5.0D-01, -2.5D-01, r^2= 5.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.341335D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.183830 10 C s 6 1.064934 1 C s - 39 -0.818586 9 H s 22 -0.717042 4 H s - 50 -0.708898 11 H s 20 -0.506500 3 H s - 30 0.488286 6 C s 37 -0.482120 8 H s - 52 -0.454447 12 H s 24 -0.447194 5 H s + 13 0.227374 2 C py 43 -0.217586 10 C py + 3 -0.202963 1 C px 47 -0.169952 10 C py + 12 0.157084 2 C px 17 0.156577 2 C py + 7 -0.155591 1 C px 35 0.153527 7 H s + 37 -0.154167 8 H s 4 -0.152409 1 C py - Vector 19 Occ=0.000000D+00 E= 1.515256D-01 - MO Center= 2.2D-01, 2.7D-01, 1.7D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.415514D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.933063 5 H s 52 0.896397 12 H s - 39 -0.708174 9 H s 6 -0.666741 1 C s - 37 0.667615 8 H s 46 -0.665112 10 C px - 30 -0.572799 6 C s 50 -0.531802 11 H s - 48 -0.472320 10 C pz 31 -0.446140 6 C px + 33 0.328084 6 C pz 29 0.302376 6 C pz + 18 0.268263 2 C pz 14 0.262727 2 C pz + 32 0.182540 6 C py 28 0.169258 6 C py + 13 0.155974 2 C py 17 0.153946 2 C py + 20 0.127193 3 H s 39 0.127718 9 H s - Vector 20 Occ=0.000000D+00 E= 1.667424D-01 - MO Center= 3.6D-01, -7.8D-02, 1.2D-01, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.543087D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.070644 7 H s 50 0.775301 11 H s - 32 0.674232 6 C py 46 0.626081 10 C px - 39 -0.592108 9 H s 37 -0.579558 8 H s - 52 -0.579817 12 H s 24 0.530039 5 H s - 48 -0.528048 10 C pz 7 0.403114 1 C px + 33 -0.552003 6 C pz 18 0.521346 2 C pz + 14 0.319615 2 C pz 17 0.312107 2 C py + 32 -0.310056 6 C py 29 -0.294871 6 C pz + 39 0.284089 9 H s 20 0.280022 3 H s + 22 -0.243814 4 H s 50 -0.234448 11 H s - Vector 21 Occ=0.000000D+00 E= 1.719506D-01 - MO Center= -2.8D-01, -1.0D-01, -6.2D-02, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.200037D-01 + MO Center= -2.0D-01, 3.6D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.931783 4 H s 37 0.885079 8 H s - 8 -0.817141 1 C py 39 -0.810527 9 H s - 24 -0.741167 5 H s 45 0.689960 10 C s - 30 -0.652978 6 C s 20 -0.551644 3 H s - 47 -0.520550 10 C py 50 0.404804 11 H s + 6 1.247300 1 C s 45 1.229891 10 C s + 52 -0.695142 12 H s 24 -0.676375 5 H s + 30 0.659399 6 C s 22 -0.641411 4 H s + 50 -0.631026 11 H s 20 -0.626792 3 H s + 39 -0.614850 9 H s 37 -0.541857 8 H s - Vector 22 Occ=0.000000D+00 E= 1.795542D-01 - MO Center= -8.8D-01, -1.3D-01, -1.3D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.581723D-01 + MO Center= -1.4D-01, 2.0D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.874559 1 C s 20 -1.039665 3 H s - 22 -1.030035 4 H s 45 -1.031506 10 C s - 30 -0.581205 6 C s 39 0.521780 9 H s - 52 0.511697 12 H s 50 0.502626 11 H s - 24 -0.465635 5 H s 35 0.445046 7 H s + 52 -0.837895 12 H s 46 0.812825 10 C px + 24 -0.732031 5 H s 50 0.696434 11 H s + 39 0.663125 9 H s 22 0.652847 4 H s + 20 0.586227 3 H s 37 -0.564016 8 H s + 8 -0.496057 1 C py 7 0.445907 1 C px - Vector 23 Occ=0.000000D+00 E= 2.011081D-01 - MO Center= 6.5D-01, 6.0D-01, 1.1D-01, r^2= 5.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.663318D-01 + MO Center= 5.0D-01, -5.5D-01, 3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.375581 10 C s 30 1.323320 6 C s - 52 1.055276 12 H s 35 -0.916762 7 H s - 50 0.863825 11 H s 37 -0.742737 8 H s - 48 -0.620649 10 C pz 17 0.470579 2 C py - 39 -0.382882 9 H s 15 0.369908 2 C s + 35 1.032075 7 H s 37 -0.874329 8 H s + 32 0.668504 6 C py 24 0.590295 5 H s + 6 0.557345 1 C s 45 -0.556567 10 C s + 8 0.537224 1 C py 22 -0.433538 4 H s + 20 -0.425435 3 H s 52 -0.398728 12 H s - Vector 24 Occ=0.000000D+00 E= 2.093969D-01 - MO Center= -9.5D-01, -5.1D-01, -2.0D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.835667D-01 + MO Center= -6.0D-01, 8.8D-02, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.288911 3 H s 9 1.181819 1 C pz - 24 -0.938100 5 H s 39 -0.642483 9 H s - 30 -0.616850 6 C s 22 -0.580853 4 H s - 15 0.538184 2 C s 50 0.520281 11 H s - 48 -0.457196 10 C pz 45 -0.417152 10 C s + 6 1.680021 1 C s 45 -1.584943 10 C s + 24 -0.883793 5 H s 20 -0.778388 3 H s + 39 0.778414 9 H s 52 0.763399 12 H s + 22 -0.722565 4 H s 50 0.718056 11 H s + 7 -0.301246 1 C px 47 -0.292855 10 C py - Vector 25 Occ=0.000000D+00 E= 2.342435D-01 - MO Center= -5.9D-02, -9.9D-05, 2.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.925711D-01 + MO Center= 7.2D-01, -4.3D-01, 1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.972060 7 H s 50 -0.921606 11 H s - 22 0.882746 4 H s 24 -0.823797 5 H s - 46 -0.820285 10 C px 8 -0.775603 1 C py - 52 0.712515 12 H s 32 0.592220 6 C py - 45 -0.590051 10 C s 37 -0.585171 8 H s + 30 1.583154 6 C s 35 -0.957003 7 H s + 37 -0.936304 8 H s 45 -0.822999 10 C s + 52 0.642409 12 H s 39 0.635099 9 H s + 24 0.608378 5 H s 6 -0.595747 1 C s + 20 0.464131 3 H s 22 -0.415367 4 H s - Vector 26 Occ=0.000000D+00 E= 2.568310D-01 - MO Center= -4.2D-01, 4.1D-02, 1.5D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.987359D-01 + MO Center= -4.9D-01, -1.3D-02, -3.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.748740 2 C s 6 -1.172963 1 C s - 7 -1.085596 1 C px 47 0.985389 10 C py - 45 -0.938247 10 C s 16 -0.679624 2 C px - 30 -0.665304 6 C s 52 -0.526230 12 H s - 46 0.492426 10 C px 8 -0.430909 1 C py + 30 -0.930560 6 C s 20 0.895134 3 H s + 22 -0.889764 4 H s 9 0.856079 1 C pz + 50 -0.802803 11 H s 48 0.667622 10 C pz + 39 0.662264 9 H s 35 0.585814 7 H s + 37 0.476900 8 H s 45 0.433200 10 C s - Vector 27 Occ=0.000000D+00 E= 3.373561D-01 - MO Center= 3.5D-01, 3.9D-02, 3.9D-02, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.043760D-01 + MO Center= -8.3D-01, 4.6D-01, -5.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.805423 2 C py 32 -1.295741 6 C py - 47 1.293426 10 C py 45 -1.224218 10 C s - 37 1.203325 8 H s 16 1.184274 2 C px - 7 1.167990 1 C px 35 -1.027386 7 H s - 6 0.990258 1 C s 31 -0.581256 6 C px + 50 1.056677 11 H s 39 -1.037098 9 H s + 20 0.943570 3 H s 22 -0.917820 4 H s + 48 -0.821352 10 C pz 9 0.746557 1 C pz + 47 -0.543744 10 C py 8 0.435484 1 C py + 44 -0.211277 10 C pz 5 0.195093 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.054533D-01 - MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.352994D-01 + MO Center= 2.6D-01, -9.2D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.935199 6 C s 16 2.704069 2 C px - 31 2.365341 6 C px 15 2.293765 2 C s - 17 -1.311962 2 C py 32 -1.310297 6 C py - 8 0.866818 1 C py 46 -0.734363 10 C px - 6 0.571853 1 C s 52 0.542698 12 H s + 52 -1.085553 12 H s 24 1.020149 5 H s + 46 0.880059 10 C px 37 0.767830 8 H s + 35 -0.703583 7 H s 8 0.613817 1 C py + 22 -0.557964 4 H s 50 0.516074 11 H s + 7 -0.500149 1 C px 32 -0.477206 6 C py - Vector 29 Occ=0.000000D+00 E= 6.501778D-01 - MO Center= -5.2D-01, 2.6D-01, -8.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.493094D-01 + MO Center= -2.5D-01, 6.3D-04, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.616376 1 C py 47 -0.564374 10 C py - 4 -0.490239 1 C py 46 -0.454371 10 C px - 42 0.393855 10 C px 23 0.351212 5 H s - 51 0.337512 12 H s 27 -0.335396 6 C px - 15 -0.322275 2 C s 9 -0.313291 1 C pz + 15 2.847866 2 C s 6 -1.137055 1 C s + 45 -1.047747 10 C s 7 -0.933474 1 C px + 47 0.920478 10 C py 30 -0.685079 6 C s + 16 -0.604788 2 C px 8 -0.582376 1 C py + 48 -0.512386 10 C pz 18 -0.320805 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449315D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.802721 2 C py 7 1.301629 1 C px + 16 1.267079 2 C px 32 -1.146894 6 C py + 6 1.122909 1 C s 37 1.116635 8 H s + 45 -1.111356 10 C s 47 1.113657 10 C py + 35 -1.087005 7 H s 18 -0.799205 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.357444D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.859759 6 C s 16 -2.572023 2 C px + 31 -2.390091 6 C px 15 -2.324582 2 C s + 18 -1.220026 2 C pz 17 1.199599 2 C py + 32 1.168148 6 C py 33 -1.117171 6 C pz + 8 -0.849696 1 C py 46 0.813142 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489745D-01 + MO Center= -3.7D-01, 8.3D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.618632 10 C px 8 0.571128 1 C py + 42 0.468131 10 C px 4 -0.446364 1 C py + 9 -0.369712 1 C pz 23 0.368144 5 H s + 51 0.357060 12 H s 27 -0.305163 6 C px + 5 0.271228 1 C pz 47 -0.267644 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.916824D-01 + MO Center= -1.3D-01, -2.8D-01, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.960355 1 C px 3 -0.618337 1 C px + 32 -0.608386 6 C py 47 0.553290 10 C py + 46 -0.427255 10 C px 31 -0.411682 6 C px + 16 0.402257 2 C px 48 -0.397553 10 C pz + 43 -0.366866 10 C py 17 0.316013 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014534D-01 + MO Center= 3.2D-01, -2.3D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.574906 6 C pz 9 0.545526 1 C pz + 47 0.538428 10 C py 33 0.485781 6 C pz + 14 -0.440691 2 C pz 48 0.349341 10 C pz + 43 -0.303752 10 C py 16 -0.289931 2 C px + 7 -0.287061 1 C px 13 -0.287596 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.106832D-01 + MO Center= 3.9D-02, 1.8D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.817583 10 C py 16 0.806374 2 C px + 15 -0.707420 2 C s 7 0.627727 1 C px + 48 0.629385 10 C pz 8 0.603023 1 C py + 43 0.538305 10 C py 30 -0.482784 6 C s + 3 -0.475451 1 C px 18 0.467395 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.676691D-01 + MO Center= -3.8D-01, 8.4D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.880757 1 C pz 48 -0.879040 10 C pz + 8 0.541679 1 C py 44 0.523007 10 C pz + 5 -0.513939 1 C pz 47 -0.505848 10 C py + 19 0.334212 3 H s 38 -0.333472 9 H s + 4 -0.324199 1 C py 21 -0.313403 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124579D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.827169 6 C pz 29 -0.721776 6 C pz + 32 0.495136 6 C py 28 -0.434780 6 C py + 18 -0.421534 2 C pz 14 0.391864 2 C pz + 17 -0.340900 2 C py 13 0.256095 2 C py + 38 -0.251580 9 H s 19 -0.244829 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.413505D-01 + MO Center= 7.9D-02, -1.7D-01, 8.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036097 2 C py 47 0.798731 10 C py + 7 0.648542 1 C px 13 -0.642041 2 C py + 16 0.603120 2 C px 48 -0.483225 10 C pz + 8 0.477801 1 C py 18 -0.451632 2 C pz + 34 0.415463 7 H s 23 0.384881 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.498774D-01 + MO Center= 1.2D+00, -6.4D-01, 5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.673838 8 H s 31 0.656249 6 C px + 34 -0.554046 7 H s 7 0.544312 1 C px + 12 -0.502128 2 C px 30 0.495717 6 C s + 27 -0.467542 6 C px 46 0.343673 10 C px + 16 0.304430 2 C px 33 0.303206 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.994274D-01 + MO Center= -9.0D-02, 6.2D-03, -1.6D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.662047 2 C px 30 -1.387842 6 C s + 18 1.246483 2 C pz 46 -1.027281 10 C px + 9 -0.908031 1 C pz 6 0.789831 1 C s + 45 0.761203 10 C s 8 0.653741 1 C py + 24 0.577600 5 H s 52 0.567649 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.314305D-01 + MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.110444 10 C pz 9 0.998114 1 C pz + 8 0.977389 1 C py 18 -0.937529 2 C pz + 17 -0.919383 2 C py 16 0.811593 2 C px + 47 0.738137 10 C py 46 -0.647336 10 C px + 50 -0.648395 11 H s 22 -0.638730 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.729726D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957480 2 C px 30 -0.773584 6 C s + 18 0.524387 2 C pz 38 0.498593 9 H s + 19 0.492752 3 H s 21 0.485739 4 H s + 46 -0.486137 10 C px 49 0.486001 11 H s + 8 0.469072 1 C py 17 -0.471342 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.938315D-01 + MO Center= 1.3D-01, -1.3D-01, 2.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319233 10 C px 17 -1.049582 2 C py + 8 0.917188 1 C py 52 -0.777523 12 H s + 16 -0.772566 2 C px 24 0.769127 5 H s + 9 -0.729428 1 C pz 6 -0.714338 1 C s + 35 0.710354 7 H s 37 -0.704555 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043268D+00 + MO Center= -7.0D-01, 2.2D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.712993 3 H s 18 0.687522 2 C pz + 39 0.642424 9 H s 50 -0.631362 11 H s + 19 -0.585187 3 H s 22 -0.576281 4 H s + 38 -0.569765 9 H s 21 0.540985 4 H s + 49 0.542979 11 H s 14 -0.384634 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052804D+00 + MO Center= 8.8D-01, -5.3D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.452654 6 C py 35 1.305939 7 H s + 37 -1.271860 8 H s 31 0.919443 6 C px + 46 -0.771722 10 C px 28 -0.724009 6 C py + 33 -0.608751 6 C pz 8 -0.576118 1 C py + 22 0.548936 4 H s 24 -0.513927 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077801D+00 + MO Center= -9.5D-01, 3.4D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.010265 9 H s 20 1.004938 3 H s + 50 0.913649 11 H s 22 -0.897639 4 H s + 38 0.628744 9 H s 19 -0.611871 3 H s + 9 0.588237 1 C pz 48 -0.561527 10 C pz + 49 -0.545082 11 H s 21 0.533962 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087106D+00 + MO Center= -1.4D-01, -1.5D-01, 8.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.808010 5 H s 51 -0.729328 12 H s + 24 -0.627027 5 H s 32 -0.589045 6 C py + 52 0.531014 12 H s 17 -0.491716 2 C py + 31 -0.449741 6 C px 46 0.443942 10 C px + 16 -0.412390 2 C px 7 -0.396640 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110637D+00 + MO Center= 3.6D-01, -1.5D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.940372 12 H s 24 0.929937 5 H s + 51 -0.788562 12 H s 23 -0.725043 5 H s + 31 0.681131 6 C px 37 -0.660247 8 H s + 35 -0.603661 7 H s 27 -0.417746 6 C px + 30 0.387034 6 C s 6 -0.356536 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146423D+00 + MO Center= -6.6D-01, 3.3D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.860369 12 H s 8 0.798414 1 C py + 47 0.772724 10 C py 24 0.760712 5 H s + 46 0.636366 10 C px 45 0.579082 10 C s + 6 -0.543694 1 C s 50 -0.502235 11 H s + 21 -0.497328 4 H s 49 0.495433 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167319D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738588 2 C px 30 -1.656848 6 C s + 31 1.389956 6 C px 17 -1.346737 2 C py + 18 1.322622 2 C pz 35 -0.719220 7 H s + 15 0.714628 2 C s 37 -0.716899 8 H s + 45 0.691064 10 C s 6 0.686765 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423820D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291999 6 C s 26 -1.248846 6 C s + 11 -0.930902 2 C s 15 0.904294 2 C s + 16 -0.806228 2 C px 37 -0.614679 8 H s + 35 -0.596268 7 H s 41 -0.543470 10 C s + 2 -0.540170 1 C s 45 0.525570 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511801D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088670 2 C py 32 -2.202928 6 C py + 16 2.190494 2 C px 31 -1.422260 6 C px + 45 -1.425984 10 C s 6 1.341955 1 C s + 18 -1.347806 2 C pz 33 0.983266 6 C pz + 7 0.861706 1 C px 35 -0.763975 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742185D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.723043 6 C s 6 -1.958561 1 C s + 45 -1.857501 10 C s 15 -1.786788 2 C s + 16 -1.727699 2 C px 26 -1.310325 6 C s + 41 0.960239 10 C s 2 0.927654 1 C s + 31 -0.909734 6 C px 18 -0.726601 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911612D+00 + MO Center= 4.5D-02, -8.0D-02, 2.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940126 2 C s 45 -2.743385 10 C s + 6 -2.626130 1 C s 30 -2.182011 6 C s + 11 -1.624217 2 C s 41 0.973431 10 C s + 2 0.936029 1 C s 7 -0.602082 1 C px + 31 0.570137 6 C px 52 0.500836 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035211D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.105698 1 C s 45 -3.984324 10 C s + 17 2.204336 2 C py 16 1.610669 2 C px + 2 -1.512149 1 C s 41 1.471942 10 C s + 18 -0.960927 2 C pz 32 -0.870310 6 C py + 7 0.760992 1 C px 47 0.709772 10 C py center of mass -------------- - x = 0.02880030 y = -0.00552750 z = 0.13461584 + x = 0.16304598 y = -0.23733111 z = 0.08760179 moments of inertia (a.u.) ------------------ - 195.356123416043 -13.938615993451 -7.139993758297 - -13.938615993451 222.839329713056 43.308990084617 - -7.139993758297 43.308990084617 369.266033845607 + 215.519936700082 -22.388044750126 -23.614418854816 + -22.388044750126 251.243461380702 78.828607322427 + -23.614418854816 78.828607322427 341.562688160912 Multipole analysis of the density --------------------------------- @@ -102956,19 +176491,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.200773 -0.046368 -0.046368 -0.108038 - 1 0 1 0 0.013228 -0.042083 -0.042083 0.097393 - 1 0 0 1 -0.135299 -1.799776 -1.799776 3.464252 + 1 1 0 0 -0.158844 -2.111544 -2.111544 4.064244 + 1 0 1 0 0.064118 3.555568 3.555568 -7.047018 + 1 0 0 1 -0.105855 -1.098086 -1.098086 2.090317 - 2 2 0 0 -19.101566 -73.731804 -73.731804 128.362043 - 2 1 1 0 0.331232 -4.824692 -4.824692 9.980616 - 2 1 0 1 -0.302878 -2.024257 -2.024257 3.745636 - 2 0 2 0 -19.325314 -65.271477 -65.271477 111.217640 - 2 0 1 1 0.118255 13.321369 13.321369 -26.524484 - 2 0 0 2 -21.174073 -20.186557 -20.186557 19.199041 + 2 2 0 0 -19.102768 -71.056377 -71.056377 123.009986 + 2 1 1 0 0.268624 -6.883763 -6.883763 14.036150 + 2 1 0 1 0.169799 -7.153794 -7.153794 14.477386 + 2 0 2 0 -19.386592 -60.964433 -60.964433 102.542275 + 2 0 1 1 -0.796755 24.717241 24.717241 -50.231238 + 2 0 0 2 -20.415253 -31.964118 -31.964118 43.512982 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -102989,28 +176585,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.424509 -1.317370 0.302677 -0.002251 0.002830 -0.006261 - 2 C 0.160454 -0.064135 0.440832 -0.002338 0.006729 -0.014285 - 3 H -2.972638 -1.791658 -1.662322 -0.006315 -0.002635 -0.004317 - 4 H -3.919995 -0.073105 1.029546 -0.002917 0.002329 -0.003094 - 5 H -2.350801 -3.060032 1.388498 0.005880 0.005269 -0.001988 - 6 C 2.380308 -1.250959 0.578000 0.002425 0.001853 -0.015951 - 7 H 2.510026 -3.200305 1.149404 -0.004268 0.006447 0.003369 - 8 H 4.098257 -0.159531 0.222275 0.000408 0.007290 -0.005614 - 9 H 0.362458 1.442260 -2.412068 0.016879 -0.053526 0.027337 - 10 C 0.173264 2.563921 -0.640253 -0.003971 0.010107 0.000952 - 11 H -1.476615 3.715308 -0.064032 -0.003583 0.009012 0.019348 - 12 H 1.904173 3.635718 -0.274586 0.000051 0.004296 0.000505 + 1 C -2.248771 -1.561761 0.361580 -0.000018 0.000327 0.000221 + 2 C 0.319478 -0.308792 0.203166 -0.000855 0.000108 0.000590 + 3 H -2.920531 -2.008063 -1.549535 0.000989 0.000777 0.000371 + 4 H -3.642077 -0.282402 1.213786 -0.000342 0.000023 -0.000637 + 5 H -2.182163 -3.308398 1.462946 -0.000040 0.000234 -0.000322 + 6 C 2.412975 -1.314959 1.187074 -0.000566 0.000082 0.000678 + 7 H 2.417167 -3.109480 2.185616 0.001450 -0.001092 -0.000160 + 8 H 4.229516 -0.382759 0.978352 -0.000212 0.000176 -0.000860 + 9 H -0.173184 1.783136 -3.252779 0.000321 -0.000428 0.000411 + 10 C 0.363738 2.143485 -1.280715 -0.000295 -0.000251 0.000339 + 11 H -0.991167 3.512367 -0.512756 0.000467 0.000346 -0.000764 + 12 H 2.242163 3.000743 -1.261942 -0.000900 -0.000301 0.000133 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.32886435453906 + neb: final energy -156.37300834526934 neb: running bead 8 NWChem DFT Module @@ -103020,6 +176616,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -103036,9 +176642,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -103067,7 +176673,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -103079,318 +176685,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 723.5 - Time prior to 1st pass: 723.5 + Time after variat. SCF: 118.1 + Time prior to 1st pass: 118.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.926D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3637920268 -2.76D+02 1.33D-04 4.09D-05 724.3 - d= 0,ls=0.0,diis 2 -156.3638002179 -8.19D-06 2.21D-05 4.98D-07 724.6 - d= 0,ls=0.0,diis 3 -156.3638002760 -5.81D-08 8.74D-06 4.34D-07 724.9 - d= 0,ls=0.0,diis 4 -156.3638003287 -5.27D-08 2.96D-06 1.87D-08 725.2 - d= 0,ls=0.0,diis 5 -156.3638003302 -1.47D-09 1.36D-06 7.86D-09 725.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3638003312 -1.06D-09 2.32D-07 9.71D-11 725.8 - d= 0,ls=0.0,diis 7 -156.3638003313 -1.57D-11 8.01D-08 5.39D-12 726.1 + d= 0,ls=0.0,diis 1 -156.3731321883 -2.76D+02 3.10D-06 2.19D-08 118.1 + d= 0,ls=0.0,diis 2 -156.3731321923 -3.94D-09 1.87D-06 4.55D-09 118.2 - Total DFT energy = -156.363800331258 - One electron energy = -445.727227882368 - Coulomb energy = 194.135595888203 - Exchange-Corr. energy = -24.594943209391 - Nuclear repulsion energy = 119.822774872299 + Total DFT energy = -156.373132192257 + One electron energy = -444.618857623170 + Coulomb energy = 193.574976347371 + Exchange-Corr. energy = -24.589973045537 + Nuclear repulsion energy = 119.260722129080 - Numeric. integr. density = 31.999984496533 + Numeric. integr. density = 31.999994726340 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009979D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.013005D+01 + MO Center= 1.7D-01, -1.7D-01, 9.9D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985134 6 C s + 10 0.985521 2 C s 11 0.109947 2 C s + 15 -0.094836 2 C s 30 0.033002 6 C s - Vector 5 Occ=2.000000D+00 E=-8.076445D-01 - MO Center= 6.0D-02, 5.0D-02, 3.6D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011294D+01 + MO Center= -8.0D-01, -2.7D-01, -5.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.338589 2 C s 45 0.251364 10 C s - 6 0.223383 1 C s 30 0.188545 6 C s - 11 0.168977 2 C s 10 -0.162009 2 C s + 1 0.834595 1 C s 40 -0.526094 10 C s + 2 0.096456 1 C s 6 -0.084274 1 C s + 41 -0.061934 10 C s 45 0.057021 10 C s - Vector 6 Occ=2.000000D+00 E=-6.909629D-01 - MO Center= -7.4D-01, -1.1D-01, 2.0D-03, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011238D+01 + MO Center= -2.0D-01, 5.8D-01, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.535198 1 C s 45 -0.355329 10 C s - 1 -0.175583 1 C s 2 0.166310 1 C s + 40 0.833945 10 C s 1 0.525081 1 C s + 41 0.093936 10 C s 45 -0.075434 10 C s + 2 0.058019 1 C s 6 -0.043798 1 C s + 10 0.027152 2 C s - Vector 7 Occ=2.000000D+00 E=-6.770825D-01 - MO Center= 4.9D-01, 1.5D-01, 2.5D-02, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.010178D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.411515 6 C s 45 -0.402526 10 C s - 26 0.168573 6 C s 25 -0.160893 6 C s + 25 0.985080 6 C s 26 0.106419 6 C s + 30 -0.080873 6 C s 15 0.025126 2 C s - Vector 8 Occ=2.000000D+00 E=-5.170830D-01 - MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.029763D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476341 2 C s 30 -0.286082 6 C s - 45 -0.199407 10 C s 6 -0.185659 1 C s - 27 -0.183636 6 C px 43 -0.155935 10 C py + 15 0.333042 2 C s 6 0.240467 1 C s + 45 0.239184 10 C s 30 0.198396 6 C s + 11 0.171714 2 C s 10 -0.162020 2 C s + 26 0.113234 6 C s 25 -0.102569 6 C s + 1 -0.099783 1 C s 40 -0.099910 10 C s - Vector 9 Occ=2.000000D+00 E=-4.524445D-01 - MO Center= 3.6D-01, -1.6D-01, 1.5D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.902621D-01 + MO Center= -4.8D-01, 7.5D-02, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.251846 6 C py 34 -0.164940 7 H s - 3 -0.162858 1 C px 32 0.158794 6 C py + 6 0.475121 1 C s 45 -0.448151 10 C s + 1 -0.155719 1 C s 2 0.147242 1 C s + 40 0.146800 10 C s 41 -0.138602 10 C s + 13 -0.106114 2 C py 23 0.095176 5 H s + 51 -0.091468 12 H s 19 0.087739 3 H s - Vector 10 Occ=2.000000D+00 E=-4.435982D-01 - MO Center= 6.6D-02, -2.3D-02, 9.7D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786321D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.207394 1 C py 27 0.199954 6 C px - 42 -0.161480 10 C px 12 -0.160262 2 C px - 23 -0.154227 5 H s 43 -0.153106 10 C py - 8 0.150002 1 C py + 30 0.416689 6 C s 45 -0.313450 10 C s + 6 -0.268835 1 C s 26 0.172907 6 C s + 25 -0.163970 6 C s 12 0.158610 2 C px + 40 0.102395 10 C s 41 -0.098361 10 C s + 34 0.095203 7 H s 36 0.094436 8 H s - Vector 11 Occ=2.000000D+00 E=-4.347309D-01 - MO Center= -4.7D-01, 4.1D-01, -2.4D-01, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.207773D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.250156 10 C pz 48 0.179067 10 C pz - 38 -0.178024 9 H s 5 0.176613 1 C pz - 39 -0.159599 9 H s + 15 0.463733 2 C s 30 -0.282876 6 C s + 6 -0.187701 1 C s 45 -0.184922 10 C s + 27 -0.177343 6 C px 3 0.140136 1 C px + 43 -0.140261 10 C py 11 0.138812 2 C s + 10 -0.134494 2 C s 34 -0.127283 7 H s - Vector 12 Occ=2.000000D+00 E=-3.861889D-01 - MO Center= -9.2D-01, 4.9D-02, -2.7D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.515071D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.307964 1 C pz 9 0.246161 1 C pz - 19 -0.206863 3 H s 44 -0.198614 10 C pz - 20 -0.194741 3 H s 48 -0.158092 10 C pz - 38 0.151704 9 H s + 28 0.216651 6 C py 3 -0.174617 1 C px + 13 0.159052 2 C py 34 -0.146892 7 H s + 32 0.139943 6 C py 36 0.139888 8 H s + 27 0.137942 6 C px 12 0.121120 2 C px + 42 0.121387 10 C px 35 -0.118526 7 H s - Vector 13 Occ=2.000000D+00 E=-3.719362D-01 - MO Center= -3.2D-01, -3.9D-01, 2.4D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.437787D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221171 1 C py 27 -0.203598 6 C px - 3 -0.189420 1 C px 8 0.178650 1 C py - 23 -0.175276 5 H s 21 0.166914 4 H s - 22 0.163946 4 H s 24 -0.162125 5 H s - 36 -0.153943 8 H s 37 -0.152352 8 H s + 4 0.197337 1 C py 12 -0.187990 2 C px + 27 0.186905 6 C px 42 -0.186889 10 C px + 23 -0.153613 5 H s 51 -0.147552 12 H s + 8 0.141260 1 C py 46 -0.137353 10 C px + 30 0.124984 6 C s 16 -0.124263 2 C px - Vector 14 Occ=2.000000D+00 E=-3.616226D-01 - MO Center= 9.3D-02, 7.3D-01, -9.3D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.299563D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.278102 10 C px 12 -0.236357 2 C px - 46 0.229579 10 C px 51 0.184758 12 H s - 52 0.183979 12 H s 3 0.171589 1 C px - 27 0.161816 6 C px 50 -0.160318 11 H s - 49 -0.152207 11 H s + 5 0.211611 1 C pz 44 0.211473 10 C pz + 9 0.155682 1 C pz 48 0.156186 10 C pz + 38 -0.139767 9 H s 19 -0.138763 3 H s + 21 0.135478 4 H s 14 0.134667 2 C pz + 49 0.134316 11 H s 4 0.128725 1 C py - Vector 15 Occ=2.000000D+00 E=-3.309135D-01 - MO Center= 1.9D-01, -5.5D-02, 8.6D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.841694D-01 + MO Center= -7.3D-01, 2.6D-01, -3.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.277153 2 C py 43 -0.237893 10 C py - 17 0.190240 2 C py 47 -0.183675 10 C py - 4 -0.172068 1 C py 28 -0.167877 6 C py - 35 0.163680 7 H s 3 -0.158665 1 C px - 44 0.151637 10 C pz + 5 0.239267 1 C pz 44 -0.235069 10 C pz + 9 0.191448 1 C pz 48 -0.187822 10 C pz + 38 0.166741 9 H s 19 -0.164078 3 H s + 21 0.158797 4 H s 49 -0.156099 11 H s + 39 0.151671 9 H s 20 -0.148931 3 H s - Vector 16 Occ=2.000000D+00 E=-2.383997D-01 - MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691887D-01 + MO Center= 5.3D-02, -9.4D-02, 3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.366405 6 C pz 29 0.338799 6 C pz - 18 0.314772 2 C pz 14 0.298318 2 C pz + 42 0.245259 10 C px 4 0.196015 1 C py + 46 0.192995 10 C px 51 0.174626 12 H s + 23 -0.173360 5 H s 24 -0.163978 5 H s + 52 0.164751 12 H s 8 0.154593 1 C py + 28 -0.153903 6 C py 5 -0.129609 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.265272D-02 - MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.650483D-01 + MO Center= -8.0D-02, -2.4D-02, -3.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606714 6 C pz 18 0.580562 2 C pz - 20 0.394481 3 H s 14 0.357877 2 C pz - 39 0.345516 9 H s 29 -0.317952 6 C pz - 17 0.180335 2 C py 32 -0.169154 6 C py - 6 -0.156159 1 C s 9 0.150049 1 C pz + 12 0.228876 2 C px 27 -0.205828 6 C px + 3 -0.203629 1 C px 42 -0.180493 10 C px + 7 -0.157211 1 C px 46 -0.154573 10 C px + 16 0.143971 2 C px 50 0.115231 11 H s + 31 -0.113210 6 C px 22 0.110969 4 H s - Vector 18 Occ=0.000000D+00 E= 1.171943D-01 - MO Center= -3.3D-01, 2.5D-01, -9.1D-02, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.342867D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.251696 1 C s 45 1.169016 10 C s - 22 -0.720058 4 H s 50 -0.651297 11 H s - 52 -0.633597 12 H s 24 -0.624687 5 H s - 30 0.611822 6 C s 39 -0.611787 9 H s - 20 -0.582443 3 H s 37 -0.570701 8 H s + 13 0.227388 2 C py 43 -0.219158 10 C py + 3 -0.203758 1 C px 47 -0.171213 10 C py + 12 0.157359 2 C px 7 -0.156121 1 C px + 17 0.156683 2 C py 35 0.153609 7 H s + 37 -0.153969 8 H s 4 -0.151142 1 C py - Vector 19 Occ=0.000000D+00 E= 1.584634D-01 - MO Center= 3.2D-03, 5.1D-01, -3.4D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.416083D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.918229 12 H s 46 -0.812462 10 C px - 37 0.703522 8 H s 50 -0.701858 11 H s - 22 -0.677037 4 H s 24 0.664585 5 H s - 39 -0.588257 9 H s 30 -0.512320 6 C s - 7 -0.500358 1 C px 8 0.465899 1 C py + 33 0.325855 6 C pz 29 0.300503 6 C pz + 18 0.267006 2 C pz 14 0.262758 2 C pz + 32 0.185093 6 C py 28 0.171363 6 C py + 13 0.155806 2 C py 17 0.154835 2 C py + 20 0.126536 3 H s 39 0.126976 9 H s - Vector 20 Occ=0.000000D+00 E= 1.687737D-01 - MO Center= 3.4D-01, -6.4D-01, 3.1D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.554689D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.145406 7 H s 32 0.774588 6 C py - 24 0.742924 5 H s 37 -0.736668 8 H s - 8 0.665174 1 C py 50 0.442149 11 H s - 22 -0.418454 4 H s 6 0.376987 1 C s - 52 -0.351443 12 H s 17 0.320886 2 C py + 33 -0.549379 6 C pz 18 0.522497 2 C pz + 14 0.319223 2 C pz 32 -0.314039 6 C py + 17 0.311500 2 C py 29 -0.293957 6 C pz + 39 0.276311 9 H s 20 0.273388 3 H s + 22 -0.249959 4 H s 50 -0.243189 11 H s - Vector 21 Occ=0.000000D+00 E= 1.802930D-01 - MO Center= -5.6D-03, -2.0D-01, -1.7D-01, r^2= 5.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.199992D-01 + MO Center= -1.9D-01, 2.7D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.082803 6 C s 37 -0.849859 8 H s - 20 0.819116 3 H s 6 -0.749860 1 C s - 24 0.713141 5 H s 39 0.667597 9 H s - 50 -0.642904 11 H s 35 -0.572163 7 H s - 8 0.555279 1 C py 48 0.477452 10 C pz + 6 1.244296 1 C s 45 1.231871 10 C s + 52 -0.695377 12 H s 24 -0.681531 5 H s + 30 0.660855 6 C s 22 -0.635250 4 H s + 20 -0.626025 3 H s 50 -0.627843 11 H s + 39 -0.617198 9 H s 37 -0.537714 8 H s - Vector 22 Occ=0.000000D+00 E= 1.835503D-01 - MO Center= -7.2D-01, 3.8D-01, -3.7D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.580795D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.674016 1 C s 45 -1.637488 10 C s - 39 1.078595 9 H s 22 -0.868277 4 H s - 20 -0.720513 3 H s 52 0.694939 12 H s - 24 -0.673927 5 H s 50 0.518629 11 H s - 48 0.411806 10 C pz 7 -0.271767 1 C px + 52 0.824257 12 H s 46 -0.807444 10 C px + 24 0.745688 5 H s 50 -0.685294 11 H s + 39 -0.667183 9 H s 22 -0.652152 4 H s + 20 -0.607334 3 H s 37 0.536504 8 H s + 8 0.508071 1 C py 7 -0.445067 1 C px - Vector 23 Occ=0.000000D+00 E= 2.026207D-01 - MO Center= -1.6D-01, -2.9D-01, 1.3D-01, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.662350D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.317736 6 C s 20 -0.889777 3 H s - 9 -0.875100 1 C pz 35 -0.845326 7 H s - 22 0.761921 4 H s 45 -0.745155 10 C s - 37 -0.653696 8 H s 52 0.570104 12 H s - 50 0.510667 11 H s 24 0.505076 5 H s + 35 1.012557 7 H s 37 -0.898427 8 H s + 32 0.661776 6 C py 24 0.573487 5 H s + 6 0.552066 1 C s 45 -0.551645 10 C s + 8 0.528270 1 C py 52 -0.429380 12 H s + 20 -0.414738 3 H s 22 -0.416333 4 H s - Vector 24 Occ=0.000000D+00 E= 2.079573D-01 - MO Center= -6.7D-01, 6.7D-01, -3.9D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.834264D-01 + MO Center= -5.9D-01, 1.2D-01, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.076280 11 H s 39 -1.017297 9 H s - 20 0.931320 3 H s 48 -0.907578 10 C pz - 9 0.795793 1 C pz 22 -0.622813 4 H s - 45 -0.578633 10 C s 52 0.526615 12 H s - 47 -0.448361 10 C py 24 -0.395256 5 H s + 6 1.670469 1 C s 45 -1.601088 10 C s + 24 -0.863463 5 H s 52 0.777980 12 H s + 39 0.773882 9 H s 20 -0.768274 3 H s + 22 -0.739081 4 H s 50 0.727901 11 H s + 7 -0.306570 1 C px 47 -0.299724 10 C py - Vector 25 Occ=0.000000D+00 E= 2.326376D-01 - MO Center= 5.9D-02, 5.5D-02, 2.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.934706D-01 + MO Center= 8.6D-01, -5.1D-01, 2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.958099 5 H s 52 -0.957598 12 H s - 46 0.847288 10 C px 35 -0.836967 7 H s - 8 0.795995 1 C py 22 -0.764688 4 H s - 50 0.726964 11 H s 15 -0.650876 2 C s - 37 0.644126 8 H s 45 0.584967 10 C s + 30 1.678655 6 C s 35 -1.010239 7 H s + 37 -0.984411 8 H s 45 -0.827274 10 C s + 52 0.670187 12 H s 6 -0.663696 1 C s + 24 0.647179 5 H s 39 0.534385 9 H s + 20 0.401383 3 H s 8 0.369152 1 C py - Vector 26 Occ=0.000000D+00 E= 2.565530D-01 - MO Center= -3.5D-01, 8.4D-02, -5.8D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.981741D-01 + MO Center= -6.0D-01, 1.1D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.805015 2 C s 6 -1.126836 1 C s - 7 -1.055421 1 C px 45 -1.019279 10 C s - 47 0.995607 10 C py 30 -0.740445 6 C s - 16 -0.636588 2 C px 52 -0.452989 12 H s - 46 0.449974 10 C px 8 -0.445313 1 C py + 22 -0.911591 4 H s 20 0.898597 3 H s + 50 -0.861262 11 H s 9 0.854478 1 C pz + 30 -0.762871 6 C s 39 0.753655 9 H s + 48 0.730595 10 C pz 35 0.477339 7 H s + 47 0.440508 10 C py 8 0.409011 1 C py - Vector 27 Occ=0.000000D+00 E= 3.437483D-01 - MO Center= 2.8D-01, 3.4D-02, 3.7D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.041775D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.856175 2 C py 32 -1.300686 6 C py - 47 1.263438 10 C py 16 1.234143 2 C px - 7 1.223573 1 C px 37 1.179322 8 H s - 45 -1.169316 10 C s 35 -1.039401 7 H s - 6 1.023158 1 C s 31 -0.587860 6 C px + 50 1.034373 11 H s 39 -1.021559 9 H s + 20 0.964892 3 H s 22 -0.945123 4 H s + 48 -0.812994 10 C pz 9 0.768239 1 C pz + 47 -0.520360 10 C py 8 0.449634 1 C py + 44 -0.209558 10 C pz 5 0.200248 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.192300D-01 - MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353986D-01 + MO Center= 2.6D-01, -1.2D-01, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.930344 6 C s 16 2.721683 2 C px - 31 2.442614 6 C px 15 2.278594 2 C s - 17 -1.359605 2 C py 32 -1.317838 6 C py - 8 0.907316 1 C py 46 -0.768033 10 C px - 52 0.586049 12 H s 6 0.553753 1 C s + 52 -1.077335 12 H s 24 1.029808 5 H s + 46 0.880118 10 C px 37 0.763889 8 H s + 35 -0.716303 7 H s 8 0.602355 1 C py + 22 -0.536241 4 H s 7 -0.516258 1 C px + 50 0.506933 11 H s 32 -0.481886 6 C py - Vector 29 Occ=0.000000D+00 E= 6.527813D-01 - MO Center= -4.5D-01, 1.6D-01, -4.0D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.492214D-01 + MO Center= -2.4D-01, 6.9D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.579904 1 C py 46 -0.495626 10 C px - 4 -0.465734 1 C py 42 0.403088 10 C px - 47 -0.398808 10 C py 27 -0.380553 6 C px - 23 0.370932 5 H s 51 0.335539 12 H s - 31 0.292482 6 C px 7 -0.290744 1 C px + 15 2.847977 2 C s 6 -1.123656 1 C s + 45 -1.058520 10 C s 47 0.927747 10 C py + 7 -0.921488 1 C px 30 -0.687220 6 C s + 16 -0.601376 2 C px 8 -0.592284 1 C py + 48 -0.514026 10 C pz 18 -0.310887 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449580D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.806781 2 C py 7 1.303503 1 C px + 16 1.268172 2 C px 32 -1.145619 6 C py + 6 1.124784 1 C s 37 1.113231 8 H s + 45 -1.116208 10 C s 47 1.113963 10 C py + 35 -1.091895 7 H s 18 -0.799916 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.361379D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857210 6 C s 16 -2.560233 2 C px + 31 -2.385927 6 C px 15 -2.327886 2 C s + 18 -1.232691 2 C pz 17 1.201981 2 C py + 32 1.156617 6 C py 33 -1.138726 6 C pz + 8 -0.845453 1 C py 46 0.813388 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.488299D-01 + MO Center= -3.7D-01, 8.7D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.624130 10 C px 8 0.575761 1 C py + 42 0.470304 10 C px 4 -0.449893 1 C py + 9 -0.365461 1 C pz 23 0.366302 5 H s + 51 0.358506 12 H s 27 -0.299305 6 C px + 5 0.270200 1 C pz 47 -0.264750 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.919876D-01 + MO Center= -9.7D-02, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.938508 1 C px 32 -0.606681 6 C py + 3 -0.600905 1 C px 47 0.585290 10 C py + 31 -0.416446 6 C px 46 -0.414341 10 C px + 48 -0.414072 10 C pz 43 -0.387882 10 C py + 16 0.367130 2 C px 17 0.336192 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017647D-01 + MO Center= 3.4D-01, -2.5D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.565960 6 C pz 9 0.533979 1 C pz + 33 0.486010 6 C pz 14 -0.456138 2 C pz + 47 0.455267 10 C py 48 0.407022 10 C pz + 13 -0.289619 2 C py 5 -0.267907 1 C pz + 32 0.266615 6 C py 28 -0.260679 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.104334D-01 + MO Center= -8.6D-03, 1.4D-01, -9.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.843931 2 C px 47 -0.842133 10 C py + 15 -0.716999 2 C s 7 0.680253 1 C px + 8 0.595308 1 C py 48 0.585476 10 C pz + 43 0.550132 10 C py 3 -0.509801 1 C px + 30 -0.500756 6 C s 18 0.467745 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678477D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883325 1 C pz 48 -0.880688 10 C pz + 8 0.535675 1 C py 44 0.520527 10 C pz + 5 -0.515260 1 C pz 47 -0.511832 10 C py + 19 0.330085 3 H s 38 -0.329091 9 H s + 4 -0.317721 1 C py 21 -0.316919 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127902D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830922 6 C pz 29 -0.723368 6 C pz + 32 0.495565 6 C py 18 -0.451031 2 C pz + 28 -0.433265 6 C py 14 0.403491 2 C pz + 17 -0.327020 2 C py 13 0.254297 2 C py + 38 -0.249818 9 H s 19 -0.243685 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.419423D-01 + MO Center= 3.5D-02, -1.4D-01, 4.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.039163 2 C py 47 0.805905 10 C py + 7 0.671780 1 C px 13 -0.637787 2 C py + 16 0.636762 2 C px 8 0.491045 1 C py + 48 -0.475833 10 C pz 18 -0.456646 2 C pz + 23 0.390003 5 H s 34 0.377387 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.494454D-01 + MO Center= 1.2D+00, -6.7D-01, 6.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675922 8 H s 31 0.662030 6 C px + 34 -0.577578 7 H s 7 0.507747 1 C px + 30 0.506306 6 C s 12 -0.482272 2 C px + 27 -0.471170 6 C px 46 0.336246 10 C px + 33 0.309733 6 C pz 32 -0.265928 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.002154D-01 + MO Center= -9.9D-02, -1.8D-03, -3.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.733388 2 C px 30 -1.435701 6 C s + 18 1.144005 2 C pz 46 -1.090645 10 C px + 9 -0.827300 1 C pz 6 0.802818 1 C s + 45 0.779094 10 C s 8 0.726880 1 C py + 17 -0.661543 2 C py 24 0.593217 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305920D-01 + MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.165703 10 C pz 9 1.087857 1 C pz + 18 -1.050499 2 C pz 8 0.904204 1 C py + 17 -0.869375 2 C py 47 0.744301 10 C py + 16 0.641371 2 C px 50 -0.618527 11 H s + 22 -0.611147 4 H s 46 -0.530155 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.727153D-01 + MO Center= -5.6D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959081 2 C px 30 -0.770914 6 C s + 18 0.509574 2 C pz 38 0.496987 9 H s + 19 0.491997 3 H s 46 -0.493500 10 C px + 21 0.487277 4 H s 49 0.487972 11 H s + 17 -0.469467 2 C py 8 0.463618 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938209D-01 + MO Center= 1.2D-01, -1.3D-01, 3.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.322443 10 C px 17 -1.051959 2 C py + 8 0.925972 1 C py 52 -0.775500 12 H s + 24 0.770289 5 H s 16 -0.761737 2 C px + 9 -0.719128 1 C pz 6 -0.711654 1 C s + 35 0.705881 7 H s 37 -0.702432 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043588D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697147 3 H s 18 0.683030 2 C pz + 39 0.640646 9 H s 50 -0.636515 11 H s + 22 -0.604105 4 H s 19 -0.581639 3 H s + 38 -0.567616 9 H s 21 0.552033 4 H s + 49 0.550343 11 H s 14 -0.384064 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052885D+00 + MO Center= 9.1D-01, -5.4D-01, 4.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.455278 6 C py 35 1.311686 7 H s + 37 -1.288708 8 H s 31 0.948662 6 C px + 46 -0.768416 10 C px 28 -0.724841 6 C py + 33 -0.619872 6 C pz 8 -0.566020 1 C py + 24 -0.510989 5 H s 22 0.500331 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077566D+00 + MO Center= -9.7D-01, 3.7D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.991768 3 H s 39 -0.996671 9 H s + 50 0.931393 11 H s 22 -0.918581 4 H s + 38 0.616787 9 H s 19 -0.603146 3 H s + 9 0.590864 1 C pz 48 -0.571545 10 C pz + 49 -0.560118 11 H s 21 0.550812 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086590D+00 + MO Center= -1.1D-01, -1.2D-01, 4.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.794866 5 H s 51 -0.743723 12 H s + 24 -0.611354 5 H s 32 -0.580126 6 C py + 52 0.548459 12 H s 17 -0.502332 2 C py + 46 0.442004 10 C px 31 -0.432111 6 C px + 16 -0.402127 2 C px 7 -0.386218 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110422D+00 + MO Center= 3.3D-01, -1.9D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.938204 5 H s 52 0.940261 12 H s + 51 -0.779966 12 H s 23 -0.740643 5 H s + 31 0.671162 6 C px 37 -0.649661 8 H s + 35 -0.606198 7 H s 27 -0.414178 6 C px + 30 0.391162 6 C s 6 -0.343044 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145539D+00 + MO Center= -6.6D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.852743 12 H s 8 0.800413 1 C py + 24 0.776128 5 H s 47 0.758024 10 C py + 46 0.635143 10 C px 45 0.569750 10 C s + 6 -0.544682 1 C s 21 -0.491450 4 H s + 49 0.490800 11 H s 19 -0.488053 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.167266D+00 + MO Center= 2.4D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738296 2 C px 30 -1.655432 6 C s + 31 1.392858 6 C px 17 -1.336073 2 C py + 18 1.336988 2 C pz 35 -0.724875 7 H s + 37 -0.722897 8 H s 15 0.715036 2 C s + 45 0.686894 10 C s 6 0.681400 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423523D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288471 6 C s 26 -1.248513 6 C s + 11 -0.930917 2 C s 15 0.905036 2 C s + 16 -0.797973 2 C px 37 -0.612894 8 H s + 35 -0.599548 7 H s 2 -0.540906 1 C s + 41 -0.543125 10 C s 45 0.522417 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513313D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.095453 2 C py 16 2.186191 2 C px + 32 -2.193071 6 C py 31 -1.447798 6 C px + 45 -1.412569 10 C s 6 1.352688 1 C s + 18 -1.355940 2 C pz 33 0.977514 6 C pz + 7 0.865754 1 C px 35 -0.755646 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742392D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.731537 6 C s 6 -1.939101 1 C s + 45 -1.866495 10 C s 15 -1.796896 2 C s + 16 -1.704282 2 C px 26 -1.312411 6 C s + 41 0.954119 10 C s 2 0.930102 1 C s + 31 -0.928320 6 C px 18 -0.753566 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912086D+00 + MO Center= 4.2D-02, -8.7D-02, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938590 2 C s 45 -2.729321 10 C s + 6 -2.646686 1 C s 30 -2.177812 6 C s + 11 -1.622679 2 C s 41 0.969928 10 C s + 2 0.944161 1 C s 7 -0.605385 1 C px + 31 0.572327 6 C px 52 0.501174 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034711D+00 + MO Center= -5.2D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.094629 1 C s 45 -4.008184 10 C s + 17 2.222885 2 C py 16 1.605423 2 C px + 2 -1.505607 1 C s 41 1.477154 10 C s + 18 -0.972410 2 C pz 32 -0.870459 6 C py + 7 0.760179 1 C px 47 0.716229 10 C py center of mass -------------- - x = 0.01558811 y = 0.01021822 z = 0.09915714 + x = 0.16475139 y = -0.23916960 z = 0.08372481 moments of inertia (a.u.) ------------------ - 201.301504379143 -13.787267388580 -9.577785904715 - -13.787267388580 225.662611211203 49.982736794043 - -9.577785904715 49.982736794043 370.028235746949 + 216.009701262858 -22.633356808725 -23.764730219917 + -22.633356808725 251.051826067085 78.987351198189 + -23.764730219917 78.987351198189 341.376052516509 Multipole analysis of the density --------------------------------- @@ -103399,19 +177258,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172960 0.243205 0.243205 -0.659370 - 1 0 1 0 0.039277 -0.392277 -0.392277 0.823830 - 1 0 0 1 -0.165230 -1.208566 -1.208566 2.251902 + 1 1 0 0 -0.160076 -2.134286 -2.134286 4.108496 + 1 0 1 0 0.068689 3.582682 3.582682 -7.096675 + 1 0 0 1 -0.097228 -1.052059 -1.052059 2.006891 - 2 2 0 0 -19.037789 -73.338193 -73.338193 127.638596 - 2 1 1 0 0.234973 -4.736410 -4.736410 9.707794 - 2 1 0 1 -0.169059 -2.710693 -2.710693 5.252328 - 2 0 2 0 -19.175532 -66.215070 -66.215070 113.254608 - 2 0 1 1 -0.281340 15.459115 15.459115 -31.199571 - 2 0 0 2 -20.882191 -21.382426 -21.382426 21.882661 + 2 2 0 0 -19.108288 -70.925553 -70.925553 122.742817 + 2 1 1 0 0.283570 -6.954613 -6.954613 14.192797 + 2 1 0 1 0.184117 -7.198572 -7.198572 14.581261 + 2 0 2 0 -19.400013 -61.053539 -61.053539 102.707065 + 2 0 1 1 -0.800213 24.760843 24.760843 -50.321899 + 2 0 0 2 -20.396655 -32.040280 -32.040280 43.683906 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -103432,28 +177352,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.416783 -1.331371 0.303706 -0.001767 0.001468 -0.002497 - 2 C 0.159704 -0.057307 0.348924 -0.000728 0.002232 0.004065 - 3 H -3.054184 -1.625381 -1.667349 -0.004186 -0.001245 -0.003678 - 4 H -3.868582 -0.151612 1.207605 -0.002605 0.002005 -0.002216 - 5 H -2.322868 -3.171853 1.228000 0.002864 0.001997 -0.001441 - 6 C 2.373188 -1.221922 0.639551 0.001075 0.002232 -0.004025 - 7 H 2.510427 -3.200612 1.149604 -0.002338 0.000866 -0.000299 - 8 H 4.102066 -0.163069 0.254574 0.000371 0.005720 -0.005740 - 9 H -0.092761 2.080199 -2.738117 0.005157 -0.019249 0.007652 - 10 C 0.142319 2.567359 -0.739609 0.000934 0.000451 0.003413 - 11 H -1.410296 3.731326 -0.015992 0.000784 0.001069 0.004582 - 12 H 1.926256 3.584278 -0.481851 0.000439 0.002454 0.000184 + 1 C -2.244318 -1.567130 0.358011 0.000121 0.000292 0.000122 + 2 C 0.323595 -0.313627 0.188036 -0.000751 0.000103 0.000327 + 3 H -2.943493 -1.998621 -1.546880 0.000685 0.000561 0.000314 + 4 H -3.624178 -0.294081 1.241383 -0.000189 0.000007 -0.000471 + 5 H -2.165984 -3.322312 1.445449 -0.000037 0.000203 -0.000262 + 6 C 2.411741 -1.314459 1.187994 -0.000455 0.000072 0.000417 + 7 H 2.400245 -3.100719 2.200024 0.001069 -0.000751 -0.000056 + 8 H 4.230969 -0.384186 0.996904 -0.000145 0.000119 -0.000570 + 9 H -0.214049 1.806384 -3.249586 0.000262 -0.000305 0.000231 + 10 C 0.364971 2.144282 -1.285324 -0.000200 -0.000265 0.000338 + 11 H -0.962542 3.517896 -0.477548 0.000381 0.000213 -0.000493 + 12 H 2.251594 2.984568 -1.295157 -0.000743 -0.000250 0.000103 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.36380033125752 + neb: final energy -156.37313219225661 neb: running bead 9 NWChem DFT Module @@ -103463,6 +177383,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -103479,9 +177409,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -103510,7 +177440,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -103522,316 +177452,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 726.8 - Time prior to 1st pass: 726.8 + Time after variat. SCF: 118.5 + Time prior to 1st pass: 118.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.914D+05 #integrals = 8.790D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3713738820 -2.76D+02 2.23D-05 1.21D-06 727.4 - d= 0,ls=0.0,diis 2 -156.3713741643 -2.82D-07 6.11D-06 4.50D-08 727.7 - d= 0,ls=0.0,diis 3 -156.3713741660 -1.68D-09 2.86D-06 4.62D-08 728.0 - d= 0,ls=0.0,diis 4 -156.3713741718 -5.85D-09 4.15D-07 2.46D-10 728.2 - d= 0,ls=0.0,diis 5 -156.3713741718 -4.26D-12 2.15D-07 2.40D-10 728.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3713741719 -3.18D-11 3.89D-08 3.81D-12 728.8 - d= 0,ls=0.0,diis 7 -156.3713741719 1.71D-13 2.33D-08 3.50D-13 729.1 + d= 0,ls=0.0,diis 1 -156.3732130547 -2.76D+02 1.72D-06 7.30D-09 118.5 + d= 0,ls=0.0,diis 2 -156.3732130559 -1.17D-09 1.03D-06 1.34D-09 118.5 - Total DFT energy = -156.371374171871 - One electron energy = -444.848000590424 - Coulomb energy = 193.689910155854 - Exchange-Corr. energy = -24.587686923298 - Nuclear repulsion energy = 119.374403185996 + Total DFT energy = -156.373213055857 + One electron energy = -444.583293504545 + Coulomb energy = 193.557120187552 + Exchange-Corr. energy = -24.589496422504 + Nuclear repulsion energy = 119.242456683640 - Numeric. integr. density = 31.999982335254 + Numeric. integr. density = 31.999995387489 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010141D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.013006D+01 + MO Center= 1.7D-01, -1.7D-01, 9.1D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985103 6 C s + 10 0.985519 2 C s 11 0.109944 2 C s + 15 -0.094833 2 C s 30 0.033061 6 C s - Vector 5 Occ=2.000000D+00 E=-8.039862D-01 - MO Center= 5.0D-02, 1.7D-02, 2.1D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011301D+01 + MO Center= -6.6D-01, -7.5D-02, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333304 2 C s 45 0.243835 10 C s - 6 0.233717 1 C s 30 0.197406 6 C s - 11 0.171213 2 C s 10 -0.162069 2 C s + 1 0.773928 1 C s 40 -0.611910 10 C s + 2 0.089700 1 C s 6 -0.079017 1 C s + 41 -0.071567 10 C s 45 0.064692 10 C s - Vector 6 Occ=2.000000D+00 E=-6.899021D-01 - MO Center= -6.7D-01, 6.7D-02, -7.2D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011249D+01 + MO Center= -3.4D-01, 3.8D-01, -3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.507178 1 C s 45 -0.406812 10 C s - 1 -0.166294 1 C s 2 0.157415 1 C s + 40 0.773183 10 C s 1 0.610977 1 C s + 41 0.086820 10 C s 45 -0.069043 10 C s + 2 0.067963 1 C s 6 -0.052455 1 C s + 10 0.027843 2 C s - Vector 7 Occ=2.000000D+00 E=-6.783436D-01 - MO Center= 4.2D-01, 3.4D-02, 3.8D-02, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.010171D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.414053 6 C s 45 -0.360827 10 C s - 6 -0.212581 1 C s 26 0.171136 6 C s - 25 -0.162587 6 C s 12 0.157373 2 C px + 25 0.985087 6 C s 26 0.106426 6 C s + 30 -0.080894 6 C s 15 0.025137 2 C s - Vector 8 Occ=2.000000D+00 E=-5.187984D-01 - MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.028775D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468589 2 C s 30 -0.284211 6 C s - 45 -0.190859 10 C s 6 -0.185442 1 C s - 27 -0.183971 6 C px 43 -0.154439 10 C py + 15 0.333126 2 C s 6 0.240010 1 C s + 45 0.239251 10 C s 30 0.198715 6 C s + 11 0.171766 2 C s 10 -0.162047 2 C s + 26 0.113522 6 C s 25 -0.102828 6 C s + 1 -0.099689 1 C s 40 -0.099732 10 C s - Vector 9 Occ=2.000000D+00 E=-4.520426D-01 - MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.902738D-01 + MO Center= -4.6D-01, 9.9D-02, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.249066 6 C py 3 -0.173568 1 C px - 32 0.159412 6 C py 34 -0.160030 7 H s - 13 0.153510 2 C py + 6 0.468987 1 C s 45 -0.454611 10 C s + 1 -0.153729 1 C s 40 0.148977 10 C s + 2 0.145350 1 C s 41 -0.140748 10 C s + 13 -0.108055 2 C py 23 0.094309 5 H s + 51 -0.092362 12 H s 19 0.086318 3 H s - Vector 10 Occ=2.000000D+00 E=-4.431196D-01 - MO Center= 8.0D-02, -6.3D-02, 7.2D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.785332D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.217131 1 C py 27 0.204532 6 C px - 12 -0.177951 2 C px 42 -0.171588 10 C px - 8 0.156429 1 C py 23 -0.155059 5 H s + 30 0.416845 6 C s 45 -0.303823 10 C s + 6 -0.280017 1 C s 26 0.172871 6 C s + 25 -0.163956 6 C s 12 0.159948 2 C px + 40 0.099307 10 C s 34 0.095109 7 H s + 41 -0.095474 10 C s 36 0.094701 8 H s - Vector 11 Occ=2.000000D+00 E=-4.311468D-01 - MO Center= -6.2D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.207724D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.242766 10 C pz 5 0.219135 1 C pz - 48 0.178197 10 C pz 9 0.160922 1 C pz - 38 -0.156588 9 H s + 15 0.463818 2 C s 30 -0.283062 6 C s + 6 -0.186910 1 C s 45 -0.185348 10 C s + 27 -0.176757 6 C px 43 -0.140431 10 C py + 3 0.139693 1 C px 11 0.138854 2 C s + 10 -0.134527 2 C s 34 -0.126908 7 H s - Vector 12 Occ=2.000000D+00 E=-3.842909D-01 - MO Center= -8.8D-01, 3.2D-01, -2.8D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.516446D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.282496 1 C pz 44 -0.242768 10 C pz - 9 0.226192 1 C pz 48 -0.194088 10 C pz - 19 -0.181684 3 H s 20 -0.167749 3 H s - 38 0.165309 9 H s + 28 0.214383 6 C py 3 -0.174120 1 C px + 13 0.160705 2 C py 34 -0.145302 7 H s + 27 0.142928 6 C px 36 0.141786 8 H s + 32 0.138515 6 C py 12 0.117289 2 C px + 35 -0.117398 7 H s 42 0.117741 10 C px - Vector 13 Occ=2.000000D+00 E=-3.702217D-01 - MO Center= -2.9D-01, -3.5D-01, 1.6D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.435819D-01 + MO Center= 1.7D-01, -1.8D-01, 9.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229865 1 C py 23 -0.192442 5 H s - 8 0.184908 1 C py 24 -0.181188 5 H s - 42 0.174047 10 C px 27 -0.171615 6 C px - 3 -0.158339 1 C px + 4 0.196426 1 C py 12 -0.191025 2 C px + 42 -0.190620 10 C px 27 0.183704 6 C px + 23 -0.152191 5 H s 51 -0.148987 12 H s + 8 0.140583 1 C py 46 -0.140083 10 C px + 16 -0.126305 2 C px 30 0.124835 6 C s - Vector 14 Occ=2.000000D+00 E=-3.638004D-01 - MO Center= 8.5D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.298085D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.259163 10 C px 12 0.240385 2 C px - 46 -0.216306 10 C px 3 -0.182075 1 C px - 27 -0.181984 6 C px 51 -0.162069 12 H s - 52 -0.157328 12 H s 16 0.151244 2 C px + 5 0.212489 1 C pz 44 0.212183 10 C pz + 9 0.156513 1 C pz 48 0.156663 10 C pz + 19 -0.137817 3 H s 38 -0.138482 9 H s + 21 0.136488 4 H s 14 0.135003 2 C pz + 49 0.135604 11 H s 4 0.127644 1 C py - Vector 15 Occ=2.000000D+00 E=-3.335687D-01 - MO Center= 2.1D-01, -9.4D-02, 7.3D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.842165D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.258982 2 C py 43 -0.242445 10 C py - 47 -0.187947 10 C py 3 -0.183540 1 C px - 17 0.177759 2 C py 4 -0.166997 1 C py - 28 -0.162214 6 C py 35 0.157847 7 H s + 5 0.238017 1 C pz 44 -0.236165 10 C pz + 9 0.190501 1 C pz 48 -0.188866 10 C pz + 38 0.164417 9 H s 19 -0.162454 3 H s + 21 0.160525 4 H s 49 -0.158748 11 H s + 39 0.149553 9 H s 20 -0.147521 3 H s - Vector 16 Occ=2.000000D+00 E=-2.410433D-01 - MO Center= 5.4D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691478D-01 + MO Center= 5.3D-02, -1.0D-01, 2.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.364652 6 C pz 29 0.336597 6 C pz - 18 0.302634 2 C pz 14 0.294552 2 C pz + 42 0.244879 10 C px 4 0.195513 1 C py + 46 0.192760 10 C px 51 0.174662 12 H s + 23 -0.173776 5 H s 24 -0.164378 5 H s + 52 0.164979 12 H s 8 0.154214 1 C py + 28 -0.154325 6 C py 5 -0.131363 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.510557D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.648631D-01 + MO Center= -8.4D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.611456 6 C pz 18 0.580687 2 C pz - 14 0.356595 2 C pz 20 0.329069 3 H s - 29 -0.325288 6 C pz 39 0.308275 9 H s - 22 -0.207288 4 H s 17 0.196144 2 C py - 50 -0.190224 11 H s 32 -0.185647 6 C py + 12 0.227834 2 C px 3 -0.203940 1 C px + 27 -0.204872 6 C px 42 -0.179320 10 C px + 7 -0.157718 1 C px 46 -0.153620 10 C px + 16 0.143324 2 C px 31 -0.112735 6 C px + 50 0.112507 11 H s 14 0.111603 2 C pz - Vector 18 Occ=0.000000D+00 E= 1.184652D-01 - MO Center= -2.9D-01, 2.0D-01, -8.6D-02, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.344338D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.252526 1 C s 45 1.197822 10 C s - 52 -0.676981 12 H s 22 -0.665964 4 H s - 24 -0.662818 5 H s 30 0.652816 6 C s - 50 -0.631633 11 H s 20 -0.611998 3 H s - 39 -0.603155 9 H s 37 -0.557692 8 H s + 13 0.227184 2 C py 43 -0.220414 10 C py + 3 -0.204725 1 C px 47 -0.172257 10 C py + 12 0.157936 2 C px 7 -0.156790 1 C px + 17 0.156695 2 C py 35 0.153600 7 H s + 37 -0.153789 8 H s 4 -0.149851 1 C py - Vector 19 Occ=0.000000D+00 E= 1.575035D-01 - MO Center= -1.7D-01, 4.1D-01, -8.8D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.416599D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.865671 12 H s 46 0.824941 10 C px - 22 0.688230 4 H s 24 -0.687984 5 H s - 50 0.688368 11 H s 39 0.626875 9 H s - 37 -0.610341 8 H s 20 0.541565 3 H s - 8 -0.519976 1 C py 7 0.495800 1 C px + 33 0.323379 6 C pz 29 0.298413 6 C pz + 18 0.265562 2 C pz 14 0.262602 2 C pz + 32 0.187825 6 C py 28 0.173661 6 C py + 13 0.155882 2 C py 17 0.155979 2 C py + 20 0.125803 3 H s 39 0.126192 9 H s - Vector 20 Occ=0.000000D+00 E= 1.669672D-01 - MO Center= 4.2D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.562024D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.057541 7 H s 37 -0.855782 8 H s - 32 0.747252 6 C py 24 0.671713 5 H s - 8 0.638114 1 C py 6 0.484330 1 C s - 45 -0.460900 10 C s 22 -0.423114 4 H s - 50 0.389234 11 H s 52 -0.390293 12 H s + 33 -0.546365 6 C pz 18 0.523221 2 C pz + 14 0.318591 2 C pz 32 -0.318196 6 C py + 17 0.311263 2 C py 29 -0.292804 6 C pz + 39 0.268581 9 H s 20 0.266215 3 H s + 22 -0.255747 4 H s 50 -0.251458 11 H s - Vector 21 Occ=0.000000D+00 E= 1.832172D-01 - MO Center= -7.6D-01, 2.3D-01, -2.5D-01, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.200096D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.721869 1 C s 45 -1.574707 10 C s - 24 -0.876493 5 H s 39 0.843438 9 H s - 20 -0.819796 3 H s 50 0.714214 11 H s - 22 -0.693649 4 H s 52 0.686420 12 H s - 47 -0.285777 10 C py 7 -0.255694 1 C px + 6 1.240908 1 C s 45 1.234372 10 C s + 52 -0.695840 12 H s 24 -0.688329 5 H s + 30 0.661688 6 C s 22 -0.628130 4 H s + 20 -0.624323 3 H s 50 -0.624735 11 H s + 39 -0.619044 9 H s 37 -0.532351 8 H s - Vector 22 Occ=0.000000D+00 E= 1.879993D-01 - MO Center= 3.0D-01, -4.4D-02, -1.7D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.580615D-01 + MO Center= -2.2D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.294932 6 C s 37 -0.831574 8 H s - 39 0.812277 9 H s 35 -0.777158 7 H s - 45 -0.764109 10 C s 48 0.576748 10 C pz - 20 0.571969 3 H s 52 0.572576 12 H s - 22 -0.549341 4 H s 24 0.535219 5 H s + 52 0.805749 12 H s 46 -0.797813 10 C px + 24 0.762657 5 H s 50 -0.671959 11 H s + 39 -0.667993 9 H s 22 -0.656259 4 H s + 20 -0.630912 3 H s 8 0.523663 1 C py + 37 0.499208 8 H s 7 -0.444845 1 C px - Vector 23 Occ=0.000000D+00 E= 1.999527D-01 - MO Center= -3.5D-01, -2.1D-01, 1.3D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.660966D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.203678 6 C s 9 -0.914406 1 C pz - 20 -0.891470 3 H s 22 0.876190 4 H s - 35 -0.762031 7 H s 37 -0.599026 8 H s - 45 -0.599009 10 C s 50 0.583786 11 H s - 48 -0.539074 10 C pz 52 0.476006 12 H s + 35 0.987284 7 H s 37 -0.925988 8 H s + 32 0.651695 6 C py 6 0.547262 1 C s + 24 0.547755 5 H s 45 -0.546917 10 C s + 8 0.513289 1 C py 52 -0.468002 12 H s + 31 0.418464 6 C px 46 0.407707 10 C px - Vector 24 Occ=0.000000D+00 E= 2.052240D-01 - MO Center= -8.1D-01, 7.5D-01, -3.7D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.832091D-01 + MO Center= -5.8D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.118771 11 H s 39 1.046412 9 H s - 48 0.953785 10 C pz 20 -0.890914 3 H s - 22 0.798099 4 H s 9 -0.763013 1 C pz - 47 0.413639 10 C py 45 0.319545 10 C s - 30 -0.298440 6 C s 52 -0.288258 12 H s + 6 1.656220 1 C s 45 -1.619089 10 C s + 24 -0.840005 5 H s 52 0.795238 12 H s + 39 0.767720 9 H s 20 -0.759716 3 H s + 22 -0.751551 4 H s 50 0.739415 11 H s + 7 -0.311191 1 C px 47 -0.307728 10 C py - Vector 25 Occ=0.000000D+00 E= 2.343592D-01 - MO Center= 1.6D-01, 3.7D-02, 1.1D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.941701D-01 + MO Center= 1.0D+00, -6.0D-01, 4.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.046711 12 H s 24 1.010296 5 H s - 46 0.868572 10 C px 35 -0.761968 7 H s - 8 0.746407 1 C py 37 0.712998 8 H s - 22 -0.617822 4 H s 50 0.560040 11 H s - 32 -0.509980 6 C py 45 0.506479 10 C s + 30 1.792048 6 C s 35 -1.070052 7 H s + 37 -1.049931 8 H s 45 -0.837081 10 C s + 6 -0.747659 1 C s 52 0.704367 12 H s + 24 0.692223 5 H s 39 0.363376 9 H s + 16 -0.336986 2 C px 18 -0.300373 2 C pz - Vector 26 Occ=0.000000D+00 E= 2.512551D-01 - MO Center= -3.4D-01, 1.1D-01, -7.7D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.977883D-01 + MO Center= -7.6D-01, 2.4D-01, -2.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.823052 2 C s 6 -1.112454 1 C s - 45 -1.031058 10 C s 7 -0.992230 1 C px - 47 0.995597 10 C py 30 -0.730142 6 C s - 16 -0.631918 2 C px 8 -0.518527 1 C py - 46 0.337802 10 C px 31 0.302262 6 C px + 22 -0.941695 4 H s 20 0.923378 3 H s + 50 -0.915846 11 H s 9 0.857094 1 C pz + 39 0.857655 9 H s 48 0.793669 10 C pz + 47 0.475071 10 C py 30 -0.454376 6 C s + 8 0.451129 1 C py 18 -0.423961 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.445465D-01 - MO Center= 2.3D-01, -2.1D-02, 3.8D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.039090D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.905753 2 C py 32 -1.279611 6 C py - 7 1.268709 1 C px 47 1.243796 10 C py - 16 1.221954 2 C px 37 1.143357 8 H s - 45 -1.143985 10 C s 6 1.074518 1 C s - 35 -1.075685 7 H s 31 -0.656055 6 C px + 50 1.014441 11 H s 39 -1.005410 9 H s + 20 0.981189 3 H s 22 -0.968109 4 H s + 48 -0.804116 10 C pz 9 0.785167 1 C pz + 47 -0.499555 10 C py 8 0.462753 1 C py + 44 -0.207742 10 C pz 5 0.204305 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.305532D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354537D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.888564 6 C s 16 2.681719 2 C px - 31 2.478444 6 C px 15 2.299363 2 C s - 17 -1.382783 2 C py 32 -1.311020 6 C py - 8 0.915097 1 C py 46 -0.791921 10 C px - 52 0.628240 12 H s 18 0.623283 2 C pz + 52 -1.066086 12 H s 24 1.040183 5 H s + 46 0.878296 10 C px 37 0.757911 8 H s + 35 -0.731749 7 H s 8 0.590005 1 C py + 7 -0.535058 1 C px 22 -0.515627 4 H s + 50 0.496925 11 H s 32 -0.486496 6 C py - Vector 29 Occ=0.000000D+00 E= 6.507601D-01 - MO Center= -4.6D-01, 2.1D-01, -9.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.489925D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.616185 1 C py 46 -0.573162 10 C px - 4 -0.484601 1 C py 42 0.442308 10 C px - 23 0.371830 5 H s 51 0.348835 12 H s - 27 -0.339442 6 C px 47 -0.332871 10 C py - 43 0.271351 10 C py 15 -0.260030 2 C s + 15 2.845489 2 C s 6 -1.104690 1 C s + 45 -1.068636 10 C s 47 0.934070 10 C py + 7 -0.906461 1 C px 30 -0.692976 6 C s + 8 -0.602600 1 C py 16 -0.594600 2 C px + 48 -0.517502 10 C pz 18 -0.301421 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449493D-01 + MO Center= 2.5D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.810009 2 C py 7 1.304486 1 C px + 16 1.267956 2 C px 32 -1.143192 6 C py + 6 1.125132 1 C s 45 -1.119950 10 C s + 37 1.109372 8 H s 47 1.112719 10 C py + 35 -1.097934 7 H s 18 -0.801348 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363877D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853619 6 C s 16 -2.544631 2 C px + 31 -2.379236 6 C px 15 -2.332424 2 C s + 18 -1.248032 2 C pz 17 1.203462 2 C py + 33 -1.162756 6 C pz 32 1.144185 6 C py + 8 -0.839295 1 C py 46 0.812561 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486273D-01 + MO Center= -3.8D-01, 9.1D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629872 10 C px 8 0.580130 1 C py + 42 0.472144 10 C px 4 -0.453585 1 C py + 23 0.364008 5 H s 9 -0.361349 1 C pz + 51 0.359962 12 H s 27 -0.292872 6 C px + 5 0.269348 1 C pz 15 -0.265103 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923074D-01 + MO Center= -5.3D-02, -1.6D-01, 2.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.911378 1 C px 47 0.622938 10 C py + 32 -0.606192 6 C py 3 -0.578476 1 C px + 48 -0.437331 10 C pz 31 -0.422034 6 C px + 43 -0.412446 10 C py 46 -0.398136 10 C px + 17 0.362295 2 C py 16 0.324214 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.018886D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.549814 6 C pz 9 0.517757 1 C pz + 33 0.483482 6 C pz 14 -0.468757 2 C pz + 48 0.462418 10 C pz 47 0.367630 10 C py + 28 -0.293528 6 C py 13 -0.288798 2 C py + 32 0.286442 6 C py 5 -0.267213 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.102867D-01 + MO Center= -6.5D-02, 6.7D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.876941 2 C px 47 -0.855405 10 C py + 7 0.738377 1 C px 15 -0.722423 2 C s + 8 0.582034 1 C py 43 0.554009 10 C py + 3 -0.546986 1 C px 48 0.529098 10 C pz + 30 -0.514389 6 C s 18 0.462894 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680325D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884328 1 C pz 48 -0.882163 10 C pz + 8 0.529692 1 C py 5 -0.515892 1 C pz + 44 0.518013 10 C pz 47 -0.517579 10 C py + 19 0.325219 3 H s 38 -0.325331 9 H s + 21 -0.319753 4 H s 49 0.313680 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.129242D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833334 6 C pz 29 -0.724821 6 C pz + 32 0.496172 6 C py 18 -0.477394 2 C pz + 28 -0.432309 6 C py 14 0.412380 2 C pz + 17 -0.311483 2 C py 13 0.251639 2 C py + 38 -0.246671 9 H s 19 -0.243080 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.423639D-01 + MO Center= -1.9D-02, -9.8D-02, 5.5D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043936 2 C py 47 0.808347 10 C py + 7 0.711533 1 C px 16 0.679388 2 C px + 13 -0.627591 2 C py 8 0.502248 1 C py + 48 -0.464544 10 C pz 18 -0.460668 2 C pz + 23 0.395981 5 H s 51 -0.385575 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.489978D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671519 8 H s 31 0.666801 6 C px + 34 -0.612346 7 H s 30 0.519330 6 C s + 27 -0.473452 6 C px 12 -0.445197 2 C px + 7 0.439591 1 C px 46 0.321964 10 C px + 33 0.320306 6 C pz 32 -0.289529 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008844D-01 + MO Center= -1.1D-01, -1.5D-02, -4.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.782929 2 C px 30 -1.463450 6 C s + 46 -1.143059 10 C px 18 1.026447 2 C pz + 6 0.805402 1 C s 8 0.793954 1 C py + 45 0.790907 10 C s 17 -0.765197 2 C py + 9 -0.732139 1 C pz 24 0.603522 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.302374D-01 + MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.211724 10 C pz 9 1.173957 1 C pz + 18 -1.156357 2 C pz 8 0.822240 1 C py + 17 -0.804605 2 C py 47 0.746054 10 C py + 50 -0.584869 11 H s 22 -0.581098 4 H s + 14 0.544522 2 C pz 39 0.516231 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.723434D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962501 2 C px 30 -0.769268 6 C s + 46 -0.502727 10 C px 18 0.495974 2 C pz + 38 0.494380 9 H s 19 0.491070 3 H s + 21 0.488834 4 H s 49 0.489418 11 H s + 17 -0.466081 2 C py 8 0.457167 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939461D-01 + MO Center= 1.1D-01, -1.3D-01, 4.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324582 10 C px 17 -1.054465 2 C py + 8 0.933205 1 C py 24 0.772004 5 H s + 52 -0.774231 12 H s 16 -0.748677 2 C px + 6 -0.708050 1 C s 9 -0.710024 1 C pz + 35 0.700881 7 H s 37 -0.699322 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043827D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.677506 2 C pz 20 0.676878 3 H s + 50 -0.645484 11 H s 39 0.639833 9 H s + 22 -0.624091 4 H s 19 -0.574551 3 H s + 38 -0.566304 9 H s 21 0.559604 4 H s + 49 0.558417 11 H s 14 -0.382542 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052990D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453316 6 C py 35 1.314336 7 H s + 37 -1.302349 8 H s 31 0.976889 6 C px + 46 -0.764468 10 C px 28 -0.723524 6 C py + 33 -0.626318 6 C pz 8 -0.552925 1 C py + 24 -0.504427 5 H s 52 0.494567 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077210D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977454 3 H s 39 -0.979075 9 H s + 50 0.947039 11 H s 22 -0.939816 4 H s + 38 0.601948 9 H s 9 0.592391 1 C pz + 19 -0.594170 3 H s 48 -0.579661 10 C pz + 49 -0.572748 11 H s 21 0.568604 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086050D+00 + MO Center= -9.2D-02, -8.3D-02, 1.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.780037 5 H s 51 -0.754801 12 H s + 24 -0.592494 5 H s 32 -0.574875 6 C py + 52 0.561184 12 H s 17 -0.513207 2 C py + 46 0.442039 10 C px 31 -0.415245 6 C px + 16 -0.386250 2 C px 7 -0.375277 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110222D+00 + MO Center= 3.1D-01, -2.1D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942568 5 H s 52 0.940690 12 H s + 51 -0.771742 12 H s 23 -0.753833 5 H s + 31 0.658299 6 C px 37 -0.637071 8 H s + 35 -0.612794 7 H s 27 -0.409592 6 C px + 30 0.397794 6 C s 6 -0.327462 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144423D+00 + MO Center= -6.6D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.840398 12 H s 8 0.803358 1 C py + 24 0.796619 5 H s 47 0.741506 10 C py + 46 0.628349 10 C px 45 0.557839 10 C s + 6 -0.543292 1 C s 19 -0.485497 3 H s + 21 -0.485057 4 H s 49 0.485839 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167321D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736484 2 C px 30 -1.654001 6 C s + 31 1.393239 6 C px 18 1.352781 2 C pz + 17 -1.321162 2 C py 35 -0.728683 7 H s + 37 -0.727966 8 H s 15 0.717298 2 C s + 6 0.675624 1 C s 33 0.677961 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423254D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283621 6 C s 26 -1.248540 6 C s + 11 -0.930552 2 C s 15 0.905126 2 C s + 16 -0.785345 2 C px 37 -0.611093 8 H s + 35 -0.603880 7 H s 2 -0.541586 1 C s + 41 -0.542743 10 C s 45 0.519270 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514748D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.101802 2 C py 16 2.179545 2 C px + 32 -2.180186 6 C py 31 -1.478077 6 C px + 45 -1.397481 10 C s 6 1.366126 1 C s + 18 -1.365006 2 C pz 33 0.968956 6 C pz + 7 0.867838 1 C px 35 -0.744764 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742915D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.741824 6 C s 6 -1.914638 1 C s + 45 -1.876432 10 C s 15 -1.811930 2 C s + 16 -1.675366 2 C px 26 -1.314460 6 C s + 31 -0.952066 6 C px 41 0.946365 10 C s + 2 0.933178 1 C s 18 -0.786070 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912460D+00 + MO Center= 3.6D-02, -9.3D-02, 1.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932952 2 C s 45 -2.713838 10 C s + 6 -2.669927 1 C s 30 -2.168997 6 C s + 11 -1.620761 2 C s 41 0.966622 10 C s + 2 0.953077 1 C s 7 -0.609000 1 C px + 31 0.572790 6 C px 52 0.500019 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033194D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.077604 1 C s 45 -4.030902 10 C s + 17 2.239359 2 C py 16 1.593370 2 C px + 2 -1.498176 1 C s 41 1.482841 10 C s + 18 -0.985246 2 C pz 32 -0.866709 6 C py + 7 0.757170 1 C px 47 0.721626 10 C py center of mass -------------- - x = 0.01730363 y = 0.01181084 z = 0.04241690 + x = 0.16573509 y = -0.23978275 z = 0.07996274 moments of inertia (a.u.) ------------------ - 207.950143203704 -12.963626441174 -11.322252723392 - -12.963626441174 225.293431123631 54.217667945476 - -11.322252723392 54.217667945476 372.242485223521 + 216.708051051846 -23.015333987586 -23.962153791558 + -23.015333987586 250.969797870943 79.267757732019 + -23.962153791558 79.267757732019 341.097433650768 Multipole analysis of the density --------------------------------- @@ -103840,19 +178025,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172051 0.246800 0.246800 -0.665652 - 1 0 1 0 0.062110 -0.455582 -0.455582 0.973273 - 1 0 0 1 -0.111457 -0.404827 -0.404827 0.698197 + 1 1 0 0 -0.161212 -2.145168 -2.145168 4.129125 + 1 0 1 0 0.073203 3.591588 3.591588 -7.109973 + 1 0 0 1 -0.088982 -1.007662 -1.007662 1.926343 - 2 2 0 0 -19.017147 -72.605329 -72.605329 126.193510 - 2 1 1 0 0.182186 -4.475016 -4.475016 9.132217 - 2 1 0 1 -0.012348 -3.281136 -3.281136 6.549924 - 2 0 2 0 -19.124744 -67.772915 -67.772915 116.421086 - 2 0 1 1 -0.464546 16.815300 16.815300 -34.095146 - 2 0 0 2 -20.777066 -21.984844 -21.984844 23.192621 + 2 2 0 0 -19.113587 -70.761988 -70.761988 122.410389 + 2 1 1 0 0.300253 -7.072420 -7.072420 14.445092 + 2 1 0 1 0.198634 -7.256602 -7.256602 14.711838 + 2 0 2 0 -19.413696 -61.136966 -61.136966 102.860237 + 2 0 1 1 -0.805763 24.841802 24.841802 -50.489367 + 2 0 0 2 -20.376868 -32.180336 -32.180336 43.983803 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -103873,195 +178119,221 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.385202 -1.362986 0.278281 -0.001211 0.000602 -0.000660 - 2 C 0.176998 -0.067597 0.190753 -0.000066 0.000896 0.003573 - 3 H -3.175952 -1.517596 -1.644310 -0.001927 -0.000483 -0.001924 - 4 H -3.745668 -0.259970 1.396148 -0.001799 0.001194 -0.000668 - 5 H -2.231952 -3.266211 1.068386 0.000947 0.000210 -0.000766 - 6 C 2.372206 -1.220603 0.641841 0.000961 0.000909 -0.000480 - 7 H 2.472230 -3.188128 1.214873 -0.001133 -0.000533 -0.000770 - 8 H 4.139514 -0.204473 0.358159 0.000470 0.003261 -0.003109 - 9 H -0.460654 2.433905 -2.819501 0.000843 -0.007112 0.000855 - 10 C 0.111645 2.597643 -0.829617 0.001297 -0.000863 0.002582 - 11 H -1.277207 3.770468 0.166528 0.000509 0.000317 0.000821 - 12 H 1.960149 3.526534 -0.729634 0.001110 0.001600 0.000546 + 1 C -2.240363 -1.572392 0.354419 0.000213 0.000221 0.000044 + 2 C 0.327087 -0.316536 0.173009 -0.000497 0.000070 0.000120 + 3 H -2.966218 -1.991295 -1.543663 0.000357 0.000307 0.000216 + 4 H -3.607799 -0.307038 1.268289 -0.000075 -0.000026 -0.000257 + 5 H -2.149319 -3.335437 1.428948 -0.000055 0.000125 -0.000161 + 6 C 2.408583 -1.311666 1.191706 -0.000290 0.000052 0.000182 + 7 H 2.378043 -3.088949 2.217562 0.000620 -0.000353 -0.000013 + 8 H 4.231160 -0.384942 1.020176 -0.000105 0.000015 -0.000260 + 9 H -0.250648 1.829250 -3.248480 0.000152 -0.000108 0.000079 + 10 C 0.366454 2.146137 -1.292209 -0.000078 -0.000257 0.000293 + 11 H -0.936654 3.523296 -0.449864 0.000237 0.000090 -0.000285 + 12 H 2.259996 2.971886 -1.328172 -0.000480 -0.000135 0.000042 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - 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neb: imax,Gmax= 98 0.14972133645240082 @neb @neb NEB Method -@neb algorithm = 0 +@neb algorithm = 3 (QN Fixed Point - Damped Verlet) @neb maxiter = 10 @neb nbeads = 10 @neb nhist = 10 @neb natoms = 12 +@neb system type = 0 @neb stepsize = 0.100E+00 @neb trust = 0.100E+00 @neb kbeads = 0.100E+01 @@ -104069,17 +178341,20 @@ H 1.051000 1.838961 -0.526409 @neb Grms tolerance = 0.300E-03 @neb Xmax tolerance = 0.180E-03 @neb Xrms tolerance = 0.120E-03 +@neb First Replica = frozen +@neb Last Replica = frozen @neb @neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime @neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 1 -156.323332 -156.233086 -156.373243 -156.230720 1.49721 0.00876 0.00099 0.01469 10778.8 - ok +@neb 1 -156.371748 -156.372653 -156.373242 -156.365987 0.01015 0.00119 0.00013 0.00007 119.2 + ok - neb: iteration # 2 2 + it,converged= 1 F + neb: iteration # 2 neb: using fixed point - neb: ||,= 6.7668920160537799E-002 0.19691473406396096 - neb: running internal beads + neb: ||,= 8.1563669516535840E-003 1.7656865213725298E-003 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -104089,6 +178364,16 @@ H 1.051000 1.838961 -0.526409 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -104105,9 +178390,9 @@ H 1.051000 1.838961 -0.526409 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -104136,7 +178421,7 @@ H 1.051000 1.838961 -0.526409 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -104148,315 +178433,569 @@ H 1.051000 1.838961 -0.526409 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 729.8 - Time prior to 1st pass: 729.8 + Time after variat. SCF: 119.7 + Time prior to 1st pass: 119.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.915D+05 #integrals = 8.761D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3712928794 -2.76D+02 1.21D-04 3.34D-05 730.6 - d= 0,ls=0.0,diis 2 -156.3713011266 -8.25D-06 1.81D-05 2.93D-07 730.9 - d= 0,ls=0.0,diis 3 -156.3713012066 -8.00D-08 5.04D-06 1.02D-07 731.2 - d= 0,ls=0.0,diis 4 -156.3713012189 -1.23D-08 1.75D-06 6.06D-09 731.5 - d= 0,ls=0.0,diis 5 -156.3713012194 -5.21D-10 7.21D-07 2.60D-09 731.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3713012198 -3.42D-10 1.41D-07 4.61D-11 732.1 - d= 0,ls=0.0,diis 7 -156.3713012198 -7.28D-12 5.02D-08 1.72D-12 732.4 + d= 0,ls=0.0,diis 1 -156.3694146335 -2.76D+02 1.00D-05 2.27D-07 119.8 + d= 0,ls=0.0,diis 2 -156.3694146734 -3.99D-08 4.16D-06 1.70D-08 119.8 - Total DFT energy = -156.371301219765 - One electron energy = -445.196433611919 - Coulomb energy = 193.867407428814 - Exchange-Corr. energy = -24.594515046246 - Nuclear repulsion energy = 119.552240009586 + Total DFT energy = -156.369414673372 + One electron energy = -445.815644023433 + Coulomb energy = 194.183868067747 + Exchange-Corr. energy = -24.604542371147 + Nuclear repulsion energy = 119.866903653460 - Numeric. integr. density = 31.999983158238 + Numeric. integr. density = 31.999990512714 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010088D+01 - MO Center= 5.9D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012698D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985100 10 C s + 10 0.985376 2 C s 11 0.110219 2 C s + 15 -0.096236 2 C s 30 0.033617 6 C s + 1 -0.026892 1 C s - Vector 5 Occ=2.000000D+00 E=-8.049210D-01 - MO Center= 2.3D-02, 5.1D-02, 2.2D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011368D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 8.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333012 2 C s 30 0.243467 6 C s - 6 0.234444 1 C s 45 0.196259 10 C s - 11 0.171266 2 C s 10 -0.162176 2 C s + 1 0.981816 1 C s 2 0.112305 1 C s + 6 -0.095251 1 C s 40 -0.091473 10 C s - Vector 6 Occ=2.000000D+00 E=-6.903485D-01 - MO Center= -2.9D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011078D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.506463 1 C s 30 -0.407861 6 C s - 1 -0.166033 1 C s 2 0.157117 1 C s + 40 0.981780 10 C s 41 0.111991 10 C s + 45 -0.093611 10 C s 1 0.090151 1 C s - Vector 7 Occ=2.000000D+00 E=-6.787329D-01 - MO Center= 2.3D-01, 3.7D-01, -6.3D-03, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.009878D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.414378 10 C s 30 -0.359526 6 C s - 6 -0.212386 1 C s 13 0.196614 2 C py - 41 0.171431 10 C s 40 -0.162898 10 C s + 25 0.985164 6 C s 26 0.106597 6 C s + 30 -0.081679 6 C s 15 0.025670 2 C s - Vector 8 Occ=2.000000D+00 E=-5.189321D-01 - MO Center= 2.1D-02, 4.5D-01, 1.6D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.068782D-01 + MO Center= 1.3D-01, -1.1D-01, 5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468826 2 C s 45 -0.283405 10 C s - 43 -0.209028 10 C py 30 -0.190962 6 C s - 6 -0.186887 1 C s + 15 0.332663 2 C s 45 0.247232 10 C s + 6 0.229481 1 C s 30 0.194974 6 C s + 11 0.171201 2 C s 10 -0.162524 2 C s + 26 0.112080 6 C s 40 -0.103490 10 C s + 41 0.102417 10 C s 25 -0.101451 6 C s - Vector 9 Occ=2.000000D+00 E=-4.525558D-01 - MO Center= 1.8D-02, 4.8D-01, 3.2D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.911970D-01 + MO Center= -5.7D-01, -9.0D-02, -1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.271970 10 C px 12 0.205567 2 C px - 28 0.183089 6 C py 46 0.175815 10 C px - 49 -0.159249 11 H s 4 -0.156435 1 C py + 6 0.508549 1 C s 45 -0.409516 10 C s + 1 -0.166194 1 C s 2 0.157066 1 C s + 40 0.133523 10 C s 41 -0.125365 10 C s + 23 0.101029 5 H s 12 -0.100319 2 C px + 13 -0.100680 2 C py 19 0.093822 3 H s - Vector 10 Occ=2.000000D+00 E=-4.436707D-01 - MO Center= -3.7D-02, 1.3D-01, 5.0D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786834D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.227484 2 C py 43 -0.211348 10 C py - 27 0.206506 6 C px 3 -0.184418 1 C px - 21 0.155496 4 H s 17 0.152847 2 C py + 30 0.414875 6 C s 45 -0.352305 10 C s + 6 -0.214491 1 C s 26 0.172743 6 C s + 25 -0.164260 6 C s 12 0.152250 2 C px + 40 0.114797 10 C s 41 -0.109880 10 C s + 34 0.097710 7 H s 13 -0.097158 2 C py - Vector 11 Occ=2.000000D+00 E=-4.316697D-01 - MO Center= 4.1D-02, -7.6D-01, -5.1D-02, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.182359D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.258768 6 C pz 5 0.237956 1 C pz - 33 0.189791 6 C pz 9 0.174502 1 C pz - 14 0.158594 2 C pz 38 -0.156330 9 H s + 15 0.470188 2 C s 30 -0.279276 6 C s + 45 -0.198511 10 C s 6 -0.186439 1 C s + 27 -0.179379 6 C px 3 0.146576 1 C px + 43 -0.143175 10 C py 11 0.137733 2 C s + 10 -0.134242 2 C s 36 -0.125766 8 H s - Vector 12 Occ=2.000000D+00 E=-3.843750D-01 - MO Center= -1.7D-01, -9.5D-01, -8.5D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.517816D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.291230 1 C pz 29 -0.263965 6 C pz - 9 0.233302 1 C pz 33 -0.211866 6 C pz - 19 -0.182673 3 H s 20 -0.168405 3 H s - 38 0.165642 9 H s + 28 0.225387 6 C py 3 -0.165631 1 C px + 34 -0.158599 7 H s 32 0.142092 6 C py + 13 0.138149 2 C py 12 0.135386 2 C px + 36 0.133883 8 H s 35 -0.127103 7 H s + 43 -0.122040 10 C py 42 0.121252 10 C px - Vector 13 Occ=2.000000D+00 E=-3.703222D-01 - MO Center= -4.6D-01, -1.5D-02, 1.2D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.443019D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.264837 1 C py 8 0.209388 1 C py - 42 0.197461 10 C px 21 0.191123 4 H s - 22 0.179391 4 H s + 27 0.192981 6 C px 4 0.187157 1 C py + 42 -0.178847 10 C px 12 -0.177159 2 C px + 23 -0.150234 5 H s 51 -0.149658 12 H s + 30 0.138171 6 C s 43 -0.137296 10 C py + 8 0.133156 1 C py 46 -0.131483 10 C px - Vector 14 Occ=2.000000D+00 E=-3.641275D-01 - MO Center= 5.2D-01, -2.1D-01, 1.9D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.361071D-01 + MO Center= -4.2D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.275367 6 C py 13 0.261018 2 C py - 43 -0.236500 10 C py 32 -0.222521 6 C py - 17 0.164572 2 C py 36 -0.161531 8 H s - 37 -0.156240 8 H s 4 -0.153159 1 C py + 44 0.234240 10 C pz 38 -0.169323 9 H s + 48 0.168594 10 C pz 5 0.160932 1 C pz + 39 -0.150300 9 H s 4 0.144300 1 C py + 21 0.128982 4 H s 49 0.128496 11 H s + 43 0.126157 10 C py 9 0.117510 1 C pz - Vector 15 Occ=2.000000D+00 E=-3.337336D-01 - MO Center= 6.5D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.878523D-01 + MO Center= -8.5D-01, -8.4D-03, -3.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.294638 2 C px 3 -0.240963 1 C px - 27 -0.232470 6 C px 16 0.203342 2 C px - 7 -0.194088 1 C px 31 -0.183835 6 C px - 42 -0.179607 10 C px 50 0.156778 11 H s - 46 -0.152937 10 C px + 5 0.277634 1 C pz 9 0.221772 1 C pz + 19 -0.192476 3 H s 44 -0.190079 10 C pz + 20 -0.177713 3 H s 21 0.151416 4 H s + 48 -0.152093 10 C pz 38 0.148876 9 H s + 43 -0.148323 10 C py 49 -0.140867 11 H s - Vector 16 Occ=2.000000D+00 E=-2.409948D-01 - MO Center= 2.6D-02, 6.4D-01, 3.1D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.702162D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.375922 10 C pz 44 0.347988 10 C pz - 18 0.312897 2 C pz 14 0.308926 2 C pz + 4 0.209954 1 C py 23 -0.196476 5 H s + 27 -0.193627 6 C px 24 -0.183963 5 H s + 8 0.170787 1 C py 3 -0.166342 1 C px + 42 0.146276 10 C px 5 -0.143104 1 C pz + 36 -0.142956 8 H s 37 -0.142179 8 H s - Vector 17 Occ=0.000000D+00 E= 3.532782D-02 - MO Center= 2.8D-03, 5.6D-01, 3.0D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.598213D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635000 10 C pz 18 0.614987 2 C pz - 14 0.373309 2 C pz 44 -0.339478 10 C pz - 20 0.332793 3 H s 39 0.310661 9 H s - 24 -0.206047 5 H s 35 -0.191127 7 H s + 42 0.270444 10 C px 12 -0.231818 2 C px + 46 0.225522 10 C px 51 0.182565 12 H s + 52 0.181339 12 H s 3 0.177961 1 C px + 27 0.158173 6 C px 16 -0.143882 2 C px + 50 -0.144138 11 H s 7 0.136903 1 C px - Vector 18 Occ=0.000000D+00 E= 1.186359D-01 - MO Center= 1.6D-02, -3.5D-01, 5.8D-03, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.333824D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.252449 1 C s 30 1.198824 6 C s - 37 -0.675877 8 H s 24 -0.668856 5 H s - 22 -0.660928 4 H s 45 0.652149 10 C s - 35 -0.634040 7 H s 20 -0.612489 3 H s - 39 -0.604169 9 H s 52 -0.557400 12 H s + 13 0.253489 2 C py 43 -0.216803 10 C py + 17 0.175630 2 C py 3 -0.173661 1 C px + 44 0.170297 10 C pz 35 0.165492 7 H s + 47 -0.166281 10 C py 4 -0.158850 1 C py + 28 -0.153921 6 C py 34 0.149566 7 H s - Vector 19 Occ=0.000000D+00 E= 1.577688D-01 - MO Center= 2.6D-01, -3.4D-01, 3.9D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.407932D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.866605 8 H s 8 -0.724759 1 C py - 32 -0.722331 6 C py 35 -0.697925 7 H s - 22 0.689553 4 H s 24 -0.685877 5 H s - 39 -0.621112 9 H s 52 0.616533 12 H s - 20 -0.539692 3 H s 45 -0.456215 10 C s + 33 0.329241 6 C pz 29 0.303101 6 C pz + 18 0.282254 2 C pz 14 0.272996 2 C pz + 32 0.184447 6 C py 28 0.173738 6 C py + 13 0.136529 2 C py 17 0.135744 2 C py + 39 0.133033 9 H s 20 0.127768 3 H s - Vector 20 Occ=0.000000D+00 E= 1.676494D-01 - MO Center= -2.9D-01, 7.0D-01, 7.3D-02, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.752372D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.065379 11 H s 52 -0.857562 12 H s - 46 0.825000 10 C px 22 0.682080 4 H s - 7 0.636615 1 C px 31 0.479762 6 C px - 6 0.469159 1 C s 30 -0.451904 6 C s - 24 -0.430150 5 H s 37 -0.396469 8 H s + 33 -0.551531 6 C pz 18 0.536936 2 C pz + 20 0.339758 3 H s 14 0.326853 2 C pz + 32 -0.319798 6 C py 17 0.297509 2 C py + 39 0.291538 9 H s 29 -0.290082 6 C pz + 22 -0.212528 4 H s 50 -0.200376 11 H s - Vector 21 Occ=0.000000D+00 E= 1.837831D-01 - MO Center= -2.1D-01, -8.0D-01, -8.1D-02, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.182890D-01 + MO Center= -2.3D-01, 6.7D-02, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.739547 1 C s 30 -1.566848 6 C s - 22 -0.884510 4 H s 20 -0.843449 3 H s - 39 0.819606 9 H s 35 0.736063 7 H s - 24 -0.680671 5 H s 37 0.671662 8 H s - 7 -0.323447 1 C px 16 0.296209 2 C px + 6 1.241695 1 C s 45 1.221202 10 C s + 22 -0.667041 4 H s 39 -0.653065 9 H s + 52 -0.646827 12 H s 24 -0.638714 5 H s + 30 0.638967 6 C s 50 -0.641897 11 H s + 20 -0.630060 3 H s 37 -0.534668 8 H s - Vector 22 Occ=0.000000D+00 E= 1.883390D-01 - MO Center= 1.4D-01, 1.8D-01, -2.1D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.555770D-01 + MO Center= -3.7D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.256369 10 C s 39 0.849657 9 H s - 52 -0.800877 12 H s 30 -0.793616 6 C s - 50 -0.765344 11 H s 33 0.676981 6 C pz - 24 -0.598354 5 H s 20 0.577477 3 H s - 37 0.577900 8 H s 9 0.571082 1 C pz + 52 0.863631 12 H s 46 -0.799174 10 C px + 24 0.779483 5 H s 50 -0.679403 11 H s + 39 -0.654751 9 H s 22 -0.597897 4 H s + 37 0.565094 8 H s 8 0.481553 1 C py + 20 -0.475899 3 H s 30 -0.441759 6 C s - Vector 23 Occ=0.000000D+00 E= 2.007829D-01 - MO Center= -3.7D-01, -7.6D-02, 1.2D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.684860D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.252475 10 C s 9 -0.916674 1 C pz - 20 -0.875429 3 H s 24 0.855327 5 H s - 50 -0.781337 11 H s 52 -0.632653 12 H s - 30 -0.612877 6 C s 35 0.566107 7 H s - 33 -0.545174 6 C pz 37 0.494250 8 H s + 35 1.029335 7 H s 37 -0.909898 8 H s + 24 0.704820 5 H s 32 0.680183 6 C py + 8 0.610177 1 C py 52 -0.468811 12 H s + 22 -0.411202 4 H s 50 0.401465 11 H s + 6 0.391573 1 C s 46 0.386263 10 C px - Vector 24 Occ=0.000000D+00 E= 2.056959D-01 - MO Center= 2.5D-01, -1.1D+00, -8.0D-02, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.834185D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.112068 7 H s 39 1.057014 9 H s - 33 1.035092 6 C pz 20 -0.894643 3 H s - 9 -0.801273 1 C pz 24 0.799074 5 H s - 30 0.316150 6 C s 37 -0.293408 8 H s - 45 -0.290105 10 C s 29 0.267100 6 C pz + 6 1.777868 1 C s 45 -1.544848 10 C s + 20 -0.846958 3 H s 22 -0.839098 4 H s + 39 0.791005 9 H s 24 -0.761051 5 H s + 50 0.710313 11 H s 52 0.700279 12 H s + 7 -0.303646 1 C px 47 -0.235022 10 C py - Vector 25 Occ=0.000000D+00 E= 2.351715D-01 - MO Center= 1.0D-01, 1.6D-01, 9.8D-02, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.902659D-01 + MO Center= 1.0D-01, -9.1D-02, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -1.055609 8 H s 22 1.010050 4 H s - 32 0.925105 6 C py 8 -0.801728 1 C py - 50 -0.761662 11 H s 52 0.724474 12 H s - 46 -0.634803 10 C px 24 -0.621042 5 H s - 35 0.569923 7 H s 30 0.501718 6 C s + 30 1.120238 6 C s 39 0.885917 9 H s + 37 -0.734711 8 H s 20 0.676089 3 H s + 35 -0.668531 7 H s 50 -0.662621 11 H s + 22 -0.643670 4 H s 45 -0.613451 10 C s + 48 0.588806 10 C pz 8 0.517558 1 C py - Vector 26 Occ=0.000000D+00 E= 2.528253D-01 - MO Center= -8.6D-02, -3.4D-01, 1.8D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.997873D-01 + MO Center= 2.0D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.848154 2 C s 6 -1.136255 1 C s - 31 1.048220 6 C px 30 -1.042583 6 C s - 7 -0.977148 1 C px 45 -0.725927 10 C s - 17 -0.702683 2 C py 8 -0.561450 1 C py - 47 0.375885 10 C py 52 0.293004 12 H s + 30 1.432352 6 C s 35 -0.880186 7 H s + 45 -0.782391 10 C s 37 -0.770972 8 H s + 22 0.734178 4 H s 9 -0.685206 1 C pz + 20 -0.659486 3 H s 52 0.627989 12 H s + 50 0.624243 11 H s 6 -0.527524 1 C s - Vector 27 Occ=0.000000D+00 E= 3.454655D-01 - MO Center= 8.2D-02, 2.2D-01, 6.4D-03, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.075880D-01 + MO Center= -8.2D-01, 3.0D-01, -5.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.330804 2 C px 46 -1.472772 10 C px - 30 -1.149845 6 C s 52 1.144333 12 H s - 6 1.090198 1 C s 50 -1.076640 11 H s - 32 -0.985751 6 C py 31 0.952065 6 C px - 8 0.942056 1 C py 7 0.925942 1 C px + 20 1.060951 3 H s 39 -1.029728 9 H s + 50 1.005222 11 H s 22 -0.840133 4 H s + 9 0.833452 1 C pz 48 -0.807228 10 C pz + 47 -0.528248 10 C py 8 0.328585 1 C py + 45 -0.267627 10 C s 52 0.260956 12 H s - Vector 28 Occ=0.000000D+00 E= 4.306800D-01 - MO Center= 4.8D-02, 1.2D+00, 2.2D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354281D-01 + MO Center= 2.1D-01, -1.8D-01, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.091050 2 C py 45 -2.902161 10 C s - 47 2.843575 10 C py 15 2.301047 2 C s - 7 0.878729 1 C px 31 -0.864033 6 C px - 37 0.629045 8 H s 22 0.603708 4 H s - 6 0.499347 1 C s 30 0.410915 6 C s + 24 1.065141 5 H s 52 -1.012590 12 H s + 35 -0.818924 7 H s 46 0.819891 10 C px + 37 0.690482 8 H s 8 0.678971 1 C py + 22 -0.608789 4 H s 45 0.576523 10 C s + 50 0.570145 11 H s 32 -0.479217 6 C py - Vector 29 Occ=0.000000D+00 E= 6.512273D-01 - MO Center= -6.1D-02, -5.0D-01, 2.6D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.551650D-01 + MO Center= -2.5D-01, -3.5D-02, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.581433 6 C px 8 0.510648 1 C py - 27 -0.465771 6 C px 7 -0.451748 1 C px - 3 0.398216 1 C px 21 -0.372217 4 H s - 43 0.362930 10 C py 36 -0.349893 8 H s - 4 -0.328433 1 C py 32 0.313983 6 C py + 15 2.867510 2 C s 6 -1.108892 1 C s + 45 -1.080061 10 C s 7 -0.998456 1 C px + 47 0.975628 10 C py 30 -0.735211 6 C s + 16 -0.607308 2 C px 8 -0.533507 1 C py + 48 -0.375717 10 C pz 46 0.367557 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.453194D-01 + MO Center= 2.9D-01, -1.4D-01, 9.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.788947 2 C py 16 1.350920 2 C px + 7 1.276257 1 C px 32 -1.213382 6 C py + 45 -1.210864 10 C s 37 1.151642 8 H s + 47 1.139060 10 C py 6 1.123385 1 C s + 35 -1.096839 7 H s 18 -0.770287 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332463D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922496 6 C s 16 -2.592383 2 C px + 31 -2.434776 6 C px 15 -2.327629 2 C s + 17 1.274348 2 C py 32 1.169361 6 C py + 18 -1.152101 2 C pz 33 -0.984388 6 C pz + 8 -0.853134 1 C py 46 0.816454 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.502952D-01 + MO Center= -4.0D-01, 9.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587213 10 C px 8 0.570279 1 C py + 42 0.460308 10 C px 4 -0.452551 1 C py + 9 -0.370271 1 C pz 23 0.365623 5 H s + 51 0.355150 12 H s 47 -0.347297 10 C py + 15 -0.307278 2 C s 27 -0.302229 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898161D-01 + MO Center= -3.7D-01, -5.6D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.070530 1 C px 3 -0.703002 1 C px + 16 0.633781 2 C px 32 -0.562458 6 C py + 46 -0.447360 10 C px 31 -0.410458 6 C px + 6 0.358651 1 C s 48 -0.351972 10 C pz + 27 0.319983 6 C px 15 -0.296409 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.049735D-01 + MO Center= 4.0D-01, -4.9D-02, 4.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.823738 10 C py 29 -0.604816 6 C pz + 9 0.571380 1 C pz 33 0.552245 6 C pz + 43 -0.447775 10 C py 14 -0.386614 2 C pz + 17 0.383170 2 C py 16 -0.321794 2 C px + 49 -0.282940 11 H s 5 -0.274170 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.175828D-01 + MO Center= 1.7D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.706773 2 C px 47 -0.700301 10 C py + 48 0.652117 10 C pz 8 0.610313 1 C py + 15 -0.577442 2 C s 43 0.504174 10 C py + 7 0.493343 1 C px 44 -0.481113 10 C pz + 30 -0.435322 6 C s 18 0.414535 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675467D-01 + MO Center= -3.0D-01, 1.5D-01, -9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925722 10 C pz 9 -0.743890 1 C pz + 47 0.605967 10 C py 44 -0.583356 10 C pz + 8 -0.578928 1 C py 5 0.458665 1 C pz + 19 -0.342698 3 H s 38 0.341449 9 H s + 4 0.319288 1 C py 21 0.310138 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.155513D-01 + MO Center= 6.0D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.692844 6 C pz 29 -0.612193 6 C pz + 17 -0.568608 2 C py 32 0.537297 6 C py + 16 0.521063 2 C px 30 -0.496255 6 C s + 28 -0.477368 6 C py 48 -0.455018 10 C pz + 14 0.323780 2 C pz 9 -0.322021 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.427403D-01 + MO Center= 3.8D-01, -7.0D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.816089 2 C px 17 0.761272 2 C py + 13 -0.644527 2 C py 47 0.634745 10 C py + 30 -0.544036 6 C s 8 0.515781 1 C py + 34 0.474424 7 H s 48 -0.456849 10 C pz + 9 -0.392829 1 C pz 51 -0.376928 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522647D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.647842 1 C px 36 -0.645312 8 H s + 12 -0.586592 2 C px 31 0.493812 6 C px + 17 0.469489 2 C py 30 0.461887 6 C s + 16 0.459359 2 C px 34 -0.436566 7 H s + 27 -0.411682 6 C px 46 0.345360 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.820299D-01 + MO Center= -9.7D-02, -3.2D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.545534 2 C pz 9 -1.015779 1 C pz + 16 1.016375 2 C px 30 -0.955129 6 C s + 45 0.741665 10 C s 46 -0.706533 10 C px + 14 -0.629567 2 C pz 6 0.575773 1 C s + 17 -0.536321 2 C py 7 -0.485330 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.330201D-01 + MO Center= -1.8D-01, -2.7D-02, -8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.195995 1 C py 16 1.180909 2 C px + 17 -1.097638 2 C py 48 0.995373 10 C pz + 30 -0.883275 6 C s 46 -0.828454 10 C px + 9 0.724954 1 C pz 47 0.714593 10 C py + 22 -0.710794 4 H s 50 -0.704861 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.761386D-01 + MO Center= -6.5D-01, 2.2D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915014 2 C px 30 -0.810134 6 C s + 18 0.687215 2 C pz 20 -0.551117 3 H s + 9 -0.540068 1 C pz 19 0.533615 3 H s + 8 0.520886 1 C py 17 -0.496466 2 C py + 38 0.483949 9 H s 21 0.475088 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.935169D-01 + MO Center= 1.9D-01, 8.5D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.426631 10 C px 17 -1.019164 2 C py + 16 -0.925996 2 C px 52 -0.896139 12 H s + 6 -0.781238 1 C s 9 -0.771179 1 C pz + 8 0.766541 1 C py 24 0.705645 5 H s + 37 -0.696177 8 H s 42 -0.683128 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042204D+00 + MO Center= -6.1D-01, -3.5D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.828740 3 H s 18 0.697682 2 C pz + 19 -0.635583 3 H s 50 -0.532165 11 H s + 39 0.527842 9 H s 37 -0.520414 8 H s + 21 0.515812 4 H s 22 -0.484425 4 H s + 49 0.486610 11 H s 31 0.477935 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056062D+00 + MO Center= 6.5D-01, -4.6D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386324 6 C py 35 1.231502 7 H s + 37 -1.228413 8 H s 31 0.886768 6 C px + 46 -0.790264 10 C px 22 0.761148 4 H s + 28 -0.684391 6 C py 8 -0.595861 1 C py + 52 0.551911 12 H s 33 -0.544880 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.083948D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.129589 9 H s 20 -0.911374 3 H s + 50 -0.748181 11 H s 38 -0.741032 9 H s + 22 0.684874 4 H s 19 0.546300 3 H s + 48 0.489922 10 C pz 9 -0.455033 1 C pz + 49 0.435281 11 H s 44 -0.424067 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088129D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816661 5 H s 24 -0.616800 5 H s + 32 -0.597979 6 C py 51 -0.575569 12 H s + 46 0.508654 10 C px 31 -0.495239 6 C px + 49 0.481396 11 H s 21 -0.470767 4 H s + 22 0.455400 4 H s 50 -0.427830 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115790D+00 + MO Center= 1.3D-01, -1.9D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.022620 5 H s 51 -0.752989 12 H s + 52 0.751369 12 H s 23 -0.716827 5 H s + 35 -0.619010 7 H s 30 0.546267 6 C s + 37 -0.526708 8 H s 6 -0.500848 1 C s + 31 0.498513 6 C px 16 -0.373632 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147192D+00 + MO Center= -1.4D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.025235 10 C py 52 -0.960962 12 H s + 17 0.689928 2 C py 6 -0.610579 1 C s + 24 0.601939 5 H s 46 0.593703 10 C px + 50 -0.596217 11 H s 16 -0.589284 2 C px + 31 -0.547149 6 C px 38 0.529579 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164240D+00 + MO Center= 5.9D-03, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.620067 2 C px 30 -1.588149 6 C s + 31 1.380026 6 C px 17 -1.289636 2 C py + 18 1.142937 2 C pz 45 0.856777 10 C s + 8 0.774917 1 C py 35 -0.724545 7 H s + 15 0.639887 2 C s 12 -0.636346 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.428975D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.332643 6 C s 26 -1.262017 6 C s + 11 -0.926824 2 C s 15 0.882180 2 C s + 16 -0.846359 2 C px 37 -0.627841 8 H s + 35 -0.600460 7 H s 2 -0.548972 1 C s + 45 0.544733 10 C s 41 -0.528869 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516552D+00 + MO Center= 6.6D-01, -4.5D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.089621 2 C py 32 -2.266181 6 C py + 16 2.240986 2 C px 45 -1.598492 10 C s + 31 -1.441572 6 C px 18 -1.343488 2 C pz + 6 1.305920 1 C s 33 1.039663 6 C pz + 7 0.824552 1 C px 35 -0.821773 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752756D+00 + MO Center= 4.3D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.629330 6 C s 6 -2.188465 1 C s + 16 -1.827559 2 C px 45 -1.767530 10 C s + 15 -1.647578 2 C s 26 -1.284366 6 C s + 2 0.983478 1 C s 41 0.971226 10 C s + 31 -0.831969 6 C px 32 0.731040 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904112D+00 + MO Center= 1.4D-01, -5.9D-03, 3.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.096189 2 C s 45 -2.932442 10 C s + 30 -2.379532 6 C s 6 -2.262854 1 C s + 11 -1.650913 2 C s 41 1.037844 10 C s + 2 0.789022 1 C s 31 0.642431 6 C px + 47 0.560078 10 C py 7 -0.548547 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.043998D+00 + MO Center= -5.8D-01, 8.3D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.257669 1 C s 45 -3.849282 10 C s + 17 2.182653 2 C py 16 1.650184 2 C px + 2 -1.554555 1 C s 41 1.440394 10 C s + 18 -0.874271 2 C pz 7 0.795818 1 C px + 32 -0.795860 6 C py 47 0.760610 10 C py center of mass -------------- - x = -0.00835254 y = 0.04753429 z = 0.04975703 + x = 0.16221170 y = -0.23584510 z = 0.10926331 moments of inertia (a.u.) ------------------ - 200.783673120706 -3.870177938341 18.664016455010 - -3.870177938341 213.920734506410 -0.157794238319 - 18.664016455010 -0.157794238319 388.142993685581 + 209.327120675759 -23.051695671594 -22.040442944552 + -23.051695671594 248.419275018911 74.744588232588 + -22.040442944552 74.744588232588 340.360342830541 Multipole analysis of the density --------------------------------- @@ -104465,19 +179004,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.023041 0.146014 0.146014 -0.315069 - 1 0 1 0 -0.201390 -0.127322 -0.127322 0.053255 - 1 0 0 1 -0.073081 -0.659329 -0.659329 1.245577 + 1 1 0 0 -0.159306 -2.117351 -2.117351 4.075396 + 1 0 1 0 0.045874 3.585747 3.585747 -7.125619 + 1 0 0 1 -0.112818 -1.419473 -1.419473 2.726128 - 2 2 0 0 -18.867512 -75.233138 -75.233138 131.598763 - 2 1 1 0 0.052866 -1.171502 -1.171502 2.395869 - 2 1 0 1 -0.163450 5.852131 5.852131 -11.867711 - 2 0 2 0 -19.195707 -70.016395 -70.016395 120.837083 - 2 0 1 1 -0.154013 -0.014034 -0.014034 -0.125944 - 2 0 0 2 -20.865977 -16.679563 -16.679563 12.493148 + 2 2 0 0 -19.121743 -71.354805 -71.354805 123.587867 + 2 1 1 0 0.364860 -7.122173 -7.122173 14.609205 + 2 1 0 1 0.060626 -6.701136 -6.701136 13.462898 + 2 0 2 0 -19.441359 -60.136833 -60.136833 100.832308 + 2 0 1 1 -0.573384 23.490349 23.490349 -47.554081 + 2 0 0 2 -20.490680 -30.798907 -30.798907 41.107135 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -104498,28 +179098,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.451058 -1.243438 0.270033 0.000522 -0.001061 -0.000434 - 2 C -0.011108 0.254571 0.155476 0.000005 0.000422 0.003438 - 3 H -2.746602 -2.260173 -1.523220 -0.000727 -0.001426 -0.001134 - 4 H -4.069885 -0.002710 0.587597 0.001614 0.000368 -0.000864 - 5 H -2.377100 -2.682067 1.764803 0.000358 -0.001865 -0.000676 - 6 C 2.324856 -1.339444 -0.202263 -0.000941 0.002236 0.001779 - 7 H 2.453905 -2.854535 1.205655 0.000514 0.000453 0.000538 - 8 H 4.059751 -0.215539 -0.132232 0.000834 -0.000065 0.000616 - 9 H 2.148365 -2.195233 -2.082976 -0.005541 0.004921 0.000114 - 10 C 0.111990 2.766948 0.034468 0.000933 -0.000055 -0.000381 - 11 H -1.562499 3.945511 0.114336 -0.000227 -0.001371 -0.000794 - 12 H 1.930915 3.686184 -0.234670 0.002656 -0.002557 -0.002203 + 1 C -2.260748 -1.549713 0.361883 -0.000088 0.000815 -0.002051 + 2 C 0.303854 -0.282701 0.273051 -0.000797 0.001317 -0.001125 + 3 H -2.891611 -2.081264 -1.549344 -0.001985 -0.001029 -0.000933 + 4 H -3.693061 -0.264298 1.131402 0.000097 0.000047 -0.001272 + 5 H -2.191323 -3.256259 1.516988 0.001445 0.001785 -0.001318 + 6 C 2.418860 -1.314699 1.150473 -0.000426 0.000342 -0.005483 + 7 H 2.403293 -3.086047 2.164654 -0.002179 0.004169 -0.000650 + 8 H 4.216885 -0.358071 0.905402 -0.001070 0.001633 -0.002338 + 9 H 0.023854 1.470609 -3.149067 0.005330 -0.014655 0.006568 + 10 C 0.375709 2.132389 -1.217945 -0.000867 0.001542 0.002015 + 11 H -1.046039 3.489886 -0.544764 0.001275 0.002677 0.006751 + 12 H 2.227347 3.048179 -1.153909 -0.000735 0.001357 -0.000164 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.37130121976452 + neb: final energy -156.36941467337246 neb: running bead 3 NWChem DFT Module @@ -104529,6 +179129,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -104545,9 +179155,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -104576,7 +179186,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -104588,316 +179198,568 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 733.1 - Time prior to 1st pass: 733.1 + Time after variat. SCF: 120.1 + Time prior to 1st pass: 120.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.767D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3633828947 -2.76D+02 1.79D-04 7.38D-05 733.7 - d= 0,ls=0.0,diis 2 -156.3633985558 -1.57D-05 2.83D-05 6.48D-07 734.1 - d= 0,ls=0.0,diis 3 -156.3633986570 -1.01D-07 1.20D-05 6.00D-07 734.4 - d= 0,ls=0.0,diis 4 -156.3633987302 -7.33D-08 4.08D-06 4.84D-08 734.6 - d= 0,ls=0.0,diis 5 -156.3633987357 -5.51D-09 1.37D-06 7.82D-09 734.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3633987368 -1.04D-09 2.56D-07 9.90D-11 735.2 - d= 0,ls=0.0,diis 7 -156.3633987368 -1.63D-11 7.89D-08 5.56D-12 735.5 + d= 0,ls=0.0,diis 1 -156.3713787846 -2.76D+02 1.65D-05 6.13D-07 120.2 + d= 0,ls=0.0,diis 2 -156.3713788741 -8.95D-08 6.92D-06 4.90D-08 120.2 - Total DFT energy = -156.363398736794 - One electron energy = -446.024547125408 - Coulomb energy = 194.287322312468 - Exchange-Corr. energy = -24.601110383264 - Nuclear repulsion energy = 119.974936459411 + Total DFT energy = -156.371378874112 + One electron energy = -445.404530711084 + Coulomb energy = 193.974881841951 + Exchange-Corr. energy = -24.600270668070 + Nuclear repulsion energy = 119.658540663092 - Numeric. integr. density = 31.999984911849 + Numeric. integr. density = 31.999992927562 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009919D+01 - MO Center= 5.9D-02, 1.5D+00, 1.7D-02, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012812D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985140 10 C s + 10 0.985450 2 C s 11 0.110126 2 C s + 15 -0.095743 2 C s 30 0.033338 6 C s - Vector 5 Occ=2.000000D+00 E=-8.084833D-01 - MO Center= 5.5D-02, 4.6D-02, 4.0D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011342D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.338555 2 C s 30 0.251267 6 C s - 6 0.223781 1 C s 45 0.187419 10 C s - 11 0.168914 2 C s 10 -0.162076 2 C s + 1 0.979813 1 C s 2 0.112114 1 C s + 40 -0.111537 10 C s 6 -0.095155 1 C s - Vector 6 Occ=2.000000D+00 E=-6.914261D-01 - MO Center= -4.8D-01, -5.5D-01, 7.3D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011108D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.534216 1 C s 30 -0.357591 6 C s - 1 -0.175204 1 C s 2 0.165885 1 C s + 40 0.979696 10 C s 41 0.111639 10 C s + 1 0.110283 1 C s 45 -0.093010 10 C s - Vector 7 Occ=2.000000D+00 E=-6.773975D-01 - MO Center= 3.6D-01, 3.7D-01, -3.1D-03, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.009988D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.412215 10 C s 30 0.400064 6 C s - 13 -0.193992 2 C py 41 -0.168967 10 C s - 40 0.161310 10 C s + 25 0.985132 6 C s 26 0.106530 6 C s + 30 -0.081343 6 C s 15 0.025453 2 C s - Vector 8 Occ=2.000000D+00 E=-5.171508D-01 - MO Center= 3.7D-02, 4.2D-01, 3.4D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.054150D-01 + MO Center= 1.2D-01, -1.2D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476744 2 C s 45 -0.285421 10 C s - 43 -0.203376 10 C py 30 -0.199530 6 C s - 6 -0.186949 1 C s 27 -0.150152 6 C px + 15 0.333053 2 C s 45 0.244043 10 C s + 6 0.234003 1 C s 30 0.195942 6 C s + 11 0.171395 2 C s 10 -0.162325 2 C s + 26 0.112509 6 C s 25 -0.101850 6 C s + 40 -0.102314 10 C s 41 0.101520 10 C s - Vector 9 Occ=2.000000D+00 E=-4.528456D-01 - MO Center= 2.6D-02, 4.1D-01, 6.2D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.908400D-01 + MO Center= -5.5D-01, -5.2D-02, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.260932 10 C px 12 0.194975 2 C px - 28 0.184921 6 C py 46 0.168957 10 C px - 49 -0.163536 11 H s + 6 0.501287 1 C s 45 -0.417583 10 C s + 1 -0.164086 1 C s 2 0.155161 1 C s + 40 0.136356 10 C s 41 -0.128230 10 C s + 13 -0.100704 2 C py 23 0.099630 5 H s + 12 -0.097963 2 C px 19 0.092898 3 H s - Vector 10 Occ=2.000000D+00 E=-4.440416D-01 - MO Center= -1.3D-02, 1.1D-01, 8.4D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787704D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.215170 2 C py 27 0.209499 6 C px - 43 -0.201216 10 C py 3 -0.175521 1 C px - 21 0.154484 4 H s + 30 0.415130 6 C s 45 -0.347546 10 C s + 6 -0.224860 1 C s 26 0.172484 6 C s + 25 -0.163860 6 C s 12 0.153162 2 C px + 40 0.113227 10 C s 41 -0.108396 10 C s + 34 0.096711 7 H s 13 -0.093746 2 C py - Vector 11 Occ=2.000000D+00 E=-4.353633D-01 - MO Center= 1.2D-01, -6.2D-01, -7.3D-02, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-5.193648D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.263652 6 C pz 5 0.206338 1 C pz - 33 0.189023 6 C pz 38 -0.178321 9 H s - 39 -0.159403 9 H s 9 0.150455 1 C pz + 15 0.467817 2 C s 30 -0.281446 6 C s + 45 -0.192576 10 C s 6 -0.186958 1 C s + 27 -0.179113 6 C px 3 0.144137 1 C px + 43 -0.141589 10 C py 11 0.138226 2 C s + 10 -0.134393 2 C s 34 -0.125157 7 H s - Vector 12 Occ=2.000000D+00 E=-3.866359D-01 - MO Center= -4.3D-01, -8.4D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.517795D-01 + MO Center= 4.6D-01, -3.0D-01, 2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.306241 1 C pz 9 0.244836 1 C pz - 29 -0.226051 6 C pz 19 -0.207521 3 H s - 20 -0.195038 3 H s 33 -0.181747 6 C pz - 38 0.150845 9 H s + 28 0.227446 6 C py 3 -0.170735 1 C px + 34 -0.157904 7 H s 13 0.144931 2 C py + 32 0.144759 6 C py 12 0.136678 2 C px + 36 0.133130 8 H s 42 0.127564 10 C px + 35 -0.126303 7 H s 27 0.117858 6 C px - Vector 13 Occ=2.000000D+00 E=-3.719702D-01 - MO Center= -5.3D-01, -1.0D-02, 1.9D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.441638D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.279801 1 C py 8 0.220591 1 C py - 42 0.200011 10 C px 21 0.173131 4 H s - 23 -0.169039 5 H s 24 -0.165847 5 H s - 22 0.159664 4 H s 51 0.154815 12 H s - 52 0.152941 12 H s + 27 0.196868 6 C px 4 0.194381 1 C py + 42 -0.177275 10 C px 12 -0.175633 2 C px + 23 -0.153585 5 H s 51 -0.147052 12 H s + 8 0.138947 1 C py 30 0.131848 6 C s + 43 -0.132000 10 C py 46 -0.130517 10 C px - Vector 14 Occ=2.000000D+00 E=-3.617107D-01 - MO Center= 6.6D-01, -2.9D-01, 6.9D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.334039D-01 + MO Center= -4.8D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.271942 6 C py 13 -0.237436 2 C py - 32 0.219033 6 C py 43 0.210772 10 C py - 36 0.184975 8 H s 37 0.183927 8 H s - 35 -0.159925 7 H s 34 -0.151736 7 H s + 44 0.223358 10 C pz 5 0.184131 1 C pz + 48 0.162846 10 C pz 38 -0.160567 9 H s + 39 -0.144623 9 H s 4 0.135910 1 C py + 9 0.134662 1 C pz 43 0.134115 10 C py + 49 0.129738 11 H s 21 0.128257 4 H s - Vector 15 Occ=2.000000D+00 E=-3.309469D-01 - MO Center= 3.0D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.861987D-01 + MO Center= -7.9D-01, 8.4D-02, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.293309 2 C px 3 -0.229073 1 C px - 27 -0.223498 6 C px 16 0.205228 2 C px - 7 -0.188116 1 C px 31 -0.176411 6 C px - 42 -0.170071 10 C px 50 0.162772 11 H s + 5 0.265038 1 C pz 9 0.211900 1 C pz + 44 -0.205550 10 C pz 19 -0.184444 3 H s + 20 -0.169384 3 H s 48 -0.163818 10 C pz + 38 0.159880 9 H s 43 -0.153464 10 C py + 21 0.150939 4 H s 49 -0.142771 11 H s - Vector 16 Occ=2.000000D+00 E=-2.382435D-01 - MO Center= 2.8D-02, 6.6D-01, 5.1D-02, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.697074D-01 + MO Center= -2.6D-01, -4.7D-01, 2.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.371402 10 C pz 44 0.344994 10 C pz - 18 0.317826 2 C pz 14 0.308225 2 C pz + 4 0.210585 1 C py 23 -0.195425 5 H s + 24 -0.183875 5 H s 27 -0.178740 6 C px + 8 0.170177 1 C py 42 0.169599 10 C px + 3 -0.149459 1 C px 5 -0.144887 1 C pz + 36 -0.139922 8 H s 37 -0.137101 8 H s - Vector 17 Occ=0.000000D+00 E= 3.293440D-02 - MO Center= -2.8D-02, 5.6D-01, 4.9D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.626011D-01 + MO Center= 1.9D-01, 4.4D-01, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.620829 10 C pz 18 0.614895 2 C pz - 20 0.398167 3 H s 14 0.371153 2 C pz - 39 0.346669 9 H s 44 -0.329311 10 C pz - 6 -0.155921 1 C s + 42 0.256026 10 C px 12 -0.231129 2 C px + 46 0.214065 10 C px 3 0.179110 1 C px + 27 0.168143 6 C px 51 0.167924 12 H s + 52 0.163571 12 H s 16 -0.144185 2 C px + 50 -0.144494 11 H s 7 0.137576 1 C px - Vector 18 Occ=0.000000D+00 E= 1.173560D-01 - MO Center= 3.8D-02, -4.1D-01, 1.6D-02, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.339236D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.251314 1 C s 30 1.170107 6 C s - 24 -0.723468 5 H s 35 -0.653503 7 H s - 37 -0.631404 8 H s 22 -0.622034 4 H s - 39 -0.613882 9 H s 45 0.610973 10 C s - 20 -0.582296 3 H s 52 -0.570811 12 H s + 13 0.242892 2 C py 43 -0.215291 10 C py + 3 -0.185854 1 C px 17 0.167421 2 C py + 47 -0.166112 10 C py 4 -0.159387 1 C py + 35 0.160094 7 H s 44 0.156611 10 C pz + 28 -0.150983 6 C py 37 -0.147327 8 H s - Vector 19 Occ=0.000000D+00 E= 1.587167D-01 - MO Center= 4.3D-01, -2.4D-01, 9.3D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.410781D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.921638 8 H s 35 -0.715183 7 H s - 52 0.705472 12 H s 8 -0.699766 1 C py - 32 -0.700221 6 C py 24 -0.673296 5 H s - 22 0.669093 4 H s 39 -0.578882 9 H s - 45 -0.512217 10 C s 31 -0.484629 6 C px + 33 0.331587 6 C pz 29 0.305281 6 C pz + 18 0.277936 2 C pz 14 0.268663 2 C pz + 32 0.180115 6 C py 28 0.169083 6 C py + 13 0.144954 2 C py 17 0.142349 2 C py + 39 0.131972 9 H s 20 0.128270 3 H s - Vector 20 Occ=0.000000D+00 E= 1.693735D-01 - MO Center= -4.1D-01, 7.0D-01, 1.2D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.652851D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.148688 11 H s 46 0.799597 10 C px - 22 0.755112 4 H s 52 -0.740975 12 H s - 7 0.682079 1 C px 35 0.436485 7 H s - 24 -0.423656 5 H s 31 0.417976 6 C px - 16 0.364756 2 C px 6 0.354348 1 C s + 33 -0.555046 6 C pz 18 0.528279 2 C pz + 14 0.324302 2 C pz 20 0.324878 3 H s + 32 -0.311290 6 C py 17 0.304085 2 C py + 39 0.299477 9 H s 29 -0.293035 6 C pz + 22 -0.216542 4 H s 50 -0.202085 11 H s - Vector 21 Occ=0.000000D+00 E= 1.804072D-01 - MO Center= -2.1D-01, 4.4D-02, -2.1D-01, r^2= 5.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.191963D-01 + MO Center= -2.2D-01, 5.3D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.066838 10 C s 20 0.858142 3 H s - 52 -0.836431 12 H s 6 -0.801830 1 C s - 22 0.722310 4 H s 35 -0.660829 7 H s - 39 0.649785 9 H s 9 0.595321 1 C pz - 33 0.597401 6 C pz 50 -0.570934 11 H s + 6 1.252957 1 C s 45 1.219243 10 C s + 52 -0.669425 12 H s 22 -0.664265 4 H s + 24 -0.656362 5 H s 30 0.645133 6 C s + 50 -0.638715 11 H s 20 -0.628115 3 H s + 39 -0.628411 9 H s 37 -0.543069 8 H s - Vector 22 Occ=0.000000D+00 E= 1.841375D-01 - MO Center= 1.1D-02, -8.7D-01, -1.7D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.572503D-01 + MO Center= -8.6D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.656767 1 C s 30 -1.660983 6 C s - 39 1.095427 9 H s 24 -0.898184 5 H s - 37 0.703635 8 H s 20 -0.690416 3 H s - 22 -0.646905 4 H s 35 0.510622 7 H s - 33 0.392716 6 C pz 16 0.317194 2 C px + 52 0.862582 12 H s 46 -0.801484 10 C px + 24 0.750511 5 H s 50 -0.690722 11 H s + 22 -0.652892 4 H s 39 -0.637861 9 H s + 37 0.570800 8 H s 20 -0.515814 3 H s + 8 0.486469 1 C py 7 -0.437687 1 C px - Vector 23 Occ=0.000000D+00 E= 2.034499D-01 - MO Center= -2.9D-01, 1.1D-01, 8.0D-02, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.679975D-01 + MO Center= 5.0D-01, -5.6D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.347416 10 C s 9 -0.869022 1 C pz - 50 -0.861181 11 H s 20 -0.856874 3 H s - 30 -0.766560 6 C s 24 0.732065 5 H s - 52 -0.674394 12 H s 37 0.598487 8 H s - 35 0.530019 7 H s 22 0.506007 4 H s + 35 1.042270 7 H s 37 -0.886054 8 H s + 32 0.680012 6 C py 24 0.663125 5 H s + 8 0.581904 1 C py 6 0.461454 1 C s + 45 -0.449503 10 C s 52 -0.433546 12 H s + 22 -0.423224 4 H s 50 0.415547 11 H s - Vector 24 Occ=0.000000D+00 E= 2.083725D-01 - MO Center= 1.9D-01, -9.7D-01, -1.5D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.837542D-01 + MO Center= -6.7D-01, 6.7D-02, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.045232 7 H s 39 -1.023835 9 H s - 33 -0.985612 6 C pz 20 0.966225 3 H s - 9 0.817513 1 C pz 24 -0.631503 5 H s - 30 -0.552606 6 C s 37 0.518577 8 H s - 22 -0.413960 4 H s 15 0.320022 2 C s + 6 1.744841 1 C s 45 -1.566288 10 C s + 20 -0.835458 3 H s 24 -0.836768 5 H s + 39 0.798234 9 H s 22 -0.752791 4 H s + 50 0.722256 11 H s 52 0.709916 12 H s + 7 -0.284301 1 C px 37 0.253212 8 H s - Vector 25 Occ=0.000000D+00 E= 2.333997D-01 - MO Center= 3.9D-02, 8.6D-02, 2.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.901001D-01 + MO Center= 3.3D-01, -1.9D-01, -1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.960145 4 H s 37 -0.962530 8 H s - 32 0.947742 6 C py 50 -0.838495 11 H s - 24 -0.771763 5 H s 8 -0.765511 1 C py - 35 0.742254 7 H s 52 0.653347 12 H s - 46 -0.647935 10 C px 15 -0.616475 2 C s + 30 1.273898 6 C s 39 0.840843 9 H s + 37 -0.820424 8 H s 35 -0.760380 7 H s + 45 -0.741040 10 C s 20 0.609281 3 H s + 22 -0.586287 4 H s 52 0.540735 12 H s + 50 -0.533687 11 H s 48 0.515757 10 C pz - Vector 26 Occ=0.000000D+00 E= 2.576318D-01 - MO Center= -1.2D-01, -3.3D-01, 1.2D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.003224D-01 + MO Center= -1.1D-01, -2.6D-01, 2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.828610 2 C s 6 -1.146856 1 C s - 31 1.095250 6 C px 30 -1.026953 6 C s - 7 -0.937770 1 C px 45 -0.741705 10 C s - 17 -0.683517 2 C py 8 -0.666205 1 C py - 37 -0.438854 8 H s 47 0.397648 10 C py + 30 1.288416 6 C s 22 0.828008 4 H s + 20 -0.805798 3 H s 35 -0.804755 7 H s + 9 -0.794406 1 C pz 37 -0.663684 8 H s + 45 -0.646128 10 C s 50 0.629618 11 H s + 52 0.521142 12 H s 48 -0.517488 10 C pz - Vector 27 Occ=0.000000D+00 E= 3.444290D-01 - MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.065386D-01 + MO Center= -7.4D-01, 4.3D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.289047 2 C px 46 -1.454793 10 C px - 52 1.180534 12 H s 30 -1.170934 6 C s - 6 1.037198 1 C s 50 -1.042065 11 H s - 31 0.996728 6 C px 32 -0.946984 6 C py - 8 0.939814 1 C py 7 0.856701 1 C px + 39 -1.060263 9 H s 50 1.061739 11 H s + 20 0.974458 3 H s 48 -0.830321 10 C pz + 22 -0.821434 4 H s 9 0.758002 1 C pz + 47 -0.570288 10 C py 8 0.346101 1 C py + 52 0.259857 12 H s 45 -0.246825 10 C s - Vector 28 Occ=0.000000D+00 E= 4.191462D-01 - MO Center= 4.7D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353063D-01 + MO Center= 2.3D-01, -1.2D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.078613 2 C py 45 -2.942289 10 C s - 47 2.765501 10 C py 15 2.281695 2 C s - 7 0.888920 1 C px 31 -0.812989 6 C px - 37 0.586868 8 H s 6 0.560326 1 C s - 22 0.536366 4 H s 32 -0.389115 6 C py + 52 -1.044091 12 H s 24 1.035441 5 H s + 46 0.838178 10 C px 35 -0.772210 7 H s + 37 0.718758 8 H s 8 0.672081 1 C py + 22 -0.614205 4 H s 50 0.558966 11 H s + 45 0.512113 10 C s 32 -0.475310 6 C py - Vector 29 Occ=0.000000D+00 E= 6.530480D-01 - MO Center= -1.0D-01, -4.6D-01, 5.9D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.532083D-01 + MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.597984 6 C px 8 0.584789 1 C py - 27 -0.455797 6 C px 43 0.384772 10 C py - 21 -0.370539 4 H s 7 -0.368185 1 C px - 3 0.359151 1 C px 4 -0.353055 1 C py - 36 -0.337244 8 H s 23 0.286878 5 H s + 15 2.865031 2 C s 6 -1.126426 1 C s + 45 -1.060168 10 C s 7 -0.990200 1 C px + 47 0.948433 10 C py 30 -0.726929 6 C s + 16 -0.605154 2 C px 8 -0.533435 1 C py + 48 -0.419109 10 C pz 18 -0.360942 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.457254D-01 + MO Center= 2.8D-01, -1.5D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.796059 2 C py 16 1.318807 2 C px + 7 1.286570 1 C px 32 -1.189792 6 C py + 45 -1.170689 10 C s 37 1.141608 8 H s + 47 1.133095 10 C py 6 1.118926 1 C s + 35 -1.089644 7 H s 18 -0.784725 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.334231D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.904454 6 C s 16 -2.598411 2 C px + 31 -2.421773 6 C px 15 -2.322945 2 C s + 17 1.243424 2 C py 32 1.182867 6 C py + 18 -1.166674 2 C pz 33 -1.009139 6 C pz + 8 -0.855848 1 C py 46 0.815872 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.500300D-01 + MO Center= -3.9D-01, 8.3D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.589949 10 C px 8 0.562536 1 C py + 42 0.457507 10 C px 4 -0.446146 1 C py + 9 -0.374315 1 C pz 23 0.368848 5 H s + 51 0.354148 12 H s 47 -0.320801 10 C py + 27 -0.310872 6 C px 15 -0.287402 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.902824D-01 + MO Center= -3.2D-01, -5.2D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.060204 1 C px 3 -0.692061 1 C px + 16 0.588154 2 C px 32 -0.588115 6 C py + 46 -0.453299 10 C px 31 -0.408685 6 C px + 48 -0.363419 10 C pz 6 0.338954 1 C s + 47 0.305888 10 C py 27 0.303286 6 C px + + Vector 31 Occ=0.000000D+00 E= 7.023941D-01 + MO Center= 3.8D-01, -5.2D-02, 3.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.797962 10 C py 29 -0.594791 6 C pz + 9 0.567904 1 C pz 33 0.530437 6 C pz + 43 -0.443565 10 C py 14 -0.391374 2 C pz + 17 0.362461 2 C py 16 -0.356992 2 C px + 49 -0.282823 11 H s 5 -0.266561 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.155976D-01 + MO Center= 1.6D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.712226 10 C py 16 0.706186 2 C px + 48 0.669243 10 C pz 15 -0.612736 2 C s + 8 0.607736 1 C py 7 0.502642 1 C px + 43 0.501890 10 C py 44 -0.474723 10 C pz + 30 -0.433074 6 C s 18 0.425179 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677252D-01 + MO Center= -3.5D-01, 1.3D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.910282 10 C pz 9 -0.797799 1 C pz + 8 -0.573629 1 C py 44 -0.565128 10 C pz + 47 0.554619 10 C py 5 0.480314 1 C pz + 19 -0.346274 3 H s 38 0.342028 9 H s + 4 0.331496 1 C py 21 0.307692 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.135832D-01 + MO Center= 6.5D-01, -2.9D-01, 3.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.755265 6 C pz 29 -0.666534 6 C pz + 32 0.514032 6 C py 17 -0.485941 2 C py + 28 -0.456606 6 C py 16 0.424842 2 C px + 48 -0.397059 10 C pz 30 -0.372576 6 C s + 14 0.336229 2 C pz 9 -0.286397 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.424921D-01 + MO Center= 3.0D-01, -1.4D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.880565 2 C py 16 0.712679 2 C px + 47 0.696926 10 C py 13 -0.644948 2 C py + 48 -0.510215 10 C pz 8 0.505418 1 C py + 34 0.481141 7 H s 7 0.469718 1 C px + 30 -0.385056 6 C s 51 -0.360282 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.513009D-01 + MO Center= 9.6D-01, -5.3D-01, 5.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650792 8 H s 7 0.643157 1 C px + 12 -0.559113 2 C px 31 0.539436 6 C px + 30 0.504994 6 C s 34 -0.464831 7 H s + 27 -0.435878 6 C px 17 0.430147 2 C py + 16 0.387014 2 C px 46 0.368294 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.871484D-01 + MO Center= -7.5D-02, -1.8D-01, 1.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.528334 2 C pz 16 1.204152 2 C px + 30 -1.072222 6 C s 9 -1.052139 1 C pz + 46 -0.761870 10 C px 45 0.740787 10 C s + 6 0.643277 1 C s 14 -0.594303 2 C pz + 48 -0.492961 10 C pz 20 -0.474708 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.344740D-01 + MO Center= -1.7D-01, -1.7D-02, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.195235 2 C px 8 1.179682 1 C py + 17 -1.061228 2 C py 48 0.966544 10 C pz + 30 -0.878946 6 C s 46 -0.865365 10 C px + 9 0.735458 1 C pz 22 -0.713366 4 H s + 50 -0.708535 11 H s 47 0.703812 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.748853D-01 + MO Center= -6.1D-01, 8.1D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.944520 2 C px 30 -0.801541 6 C s + 18 0.634596 2 C pz 19 0.519583 3 H s + 8 0.499234 1 C py 38 0.493286 9 H s + 17 -0.483482 2 C py 20 -0.482925 3 H s + 21 0.479672 4 H s 49 0.461873 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.943602D-01 + MO Center= 1.7D-01, 1.5D-03, -4.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.383383 10 C px 17 -1.031932 2 C py + 16 -0.876061 2 C px 52 -0.858213 12 H s + 8 0.813656 1 C py 9 -0.773995 1 C pz + 6 -0.759393 1 C s 24 0.736567 5 H s + 37 -0.700336 8 H s 35 0.681855 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042389D+00 + MO Center= -6.0D-01, 2.7D-02, -3.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.800349 3 H s 18 0.695850 2 C pz + 19 -0.620086 3 H s 39 0.568087 9 H s + 50 -0.562443 11 H s 21 0.507628 4 H s + 38 -0.505309 9 H s 49 0.497086 11 H s + 37 -0.485281 8 H s 22 -0.478801 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054902D+00 + MO Center= 6.8D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.398862 6 C py 35 1.247440 7 H s + 37 -1.219524 8 H s 31 0.863035 6 C px + 46 -0.784452 10 C px 22 0.736495 4 H s + 28 -0.693651 6 C py 8 -0.587848 1 C py + 52 0.551783 12 H s 33 -0.547264 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.081431D+00 + MO Center= -6.7D-01, 3.4D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.106710 9 H s 20 -0.962037 3 H s + 50 -0.823231 11 H s 22 0.757882 4 H s + 38 -0.715293 9 H s 19 0.572659 3 H s + 9 -0.522868 1 C pz 48 0.515112 10 C pz + 49 0.487765 11 H s 44 -0.434966 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088870D+00 + MO Center= -3.3D-01, -2.7D-01, 1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.841980 5 H s 24 -0.646108 5 H s + 51 -0.622232 12 H s 32 -0.609747 6 C py + 31 -0.499792 6 C px 46 0.500359 10 C px + 17 -0.456306 2 C py 49 0.424211 11 H s + 16 -0.416328 2 C px 21 -0.400744 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114415D+00 + MO Center= 3.1D-01, -9.1D-02, 9.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.952664 5 H s 52 0.854812 12 H s + 51 -0.797527 12 H s 23 -0.683739 5 H s + 35 -0.626184 7 H s 37 -0.598042 8 H s + 31 0.583262 6 C px 30 0.481039 6 C s + 6 -0.453748 1 C s 27 -0.388068 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148297D+00 + MO Center= -4.4D-01, 4.4D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.930154 10 C py 52 -0.917123 12 H s + 24 0.693572 5 H s 8 0.674848 1 C py + 46 0.605408 10 C px 6 -0.581896 1 C s + 50 -0.576571 11 H s 49 0.518094 11 H s + 38 0.514658 9 H s 39 -0.471325 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.165243D+00 + MO Center= 1.2D-01, -2.5D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.701929 2 C px 30 -1.638864 6 C s + 31 1.415892 6 C px 17 -1.366217 2 C py + 18 1.228632 2 C pz 45 0.780782 10 C s + 35 -0.738527 7 H s 8 0.685695 1 C py + 37 -0.680267 8 H s 15 0.675873 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427186D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.314837 6 C s 26 -1.256924 6 C s + 11 -0.927117 2 C s 15 0.890205 2 C s + 16 -0.830728 2 C px 37 -0.624551 8 H s + 35 -0.597064 7 H s 45 0.547732 10 C s + 2 -0.544436 1 C s 41 -0.537892 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514696D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087225 2 C py 32 -2.255975 6 C py + 16 2.229410 2 C px 45 -1.552793 10 C s + 31 -1.415301 6 C px 18 -1.338615 2 C pz + 6 1.307706 1 C s 33 1.022441 6 C pz + 7 0.832296 1 C px 35 -0.809870 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749289D+00 + MO Center= 4.5D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.674394 6 C s 6 -2.114692 1 C s + 16 -1.821905 2 C px 45 -1.784319 10 C s + 15 -1.714101 2 C s 26 -1.294849 6 C s + 41 0.969292 10 C s 2 0.957310 1 C s + 31 -0.852084 6 C px 32 0.698769 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907336D+00 + MO Center= 9.7D-02, -3.2D-02, 3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.033541 2 C s 45 -2.869597 10 C s + 6 -2.413626 1 C s 30 -2.286466 6 C s + 11 -1.642371 2 C s 41 1.014931 10 C s + 2 0.845700 1 C s 31 0.608849 6 C px + 7 -0.572028 1 C px 47 0.518876 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040069D+00 + MO Center= -5.7D-01, 1.1D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.197449 1 C s 45 -3.896892 10 C s + 17 2.177452 2 C py 16 1.630574 2 C px + 2 -1.542090 1 C s 41 1.451264 10 C s + 18 -0.905876 2 C pz 32 -0.824591 6 C py + 7 0.776807 1 C px 47 0.737835 10 C py center of mass -------------- - x = -0.01921566 y = 0.05991408 z = 0.10106730 + x = 0.16307670 y = -0.23450265 z = 0.10656543 moments of inertia (a.u.) ------------------ - 199.157232381667 -8.321998831413 17.171763131068 - -8.321998831413 211.738972574228 2.770425375829 - 17.171763131068 2.770425375829 383.948561644053 + 211.132476936233 -22.717318466248 -22.413147931278 + -22.717318466248 249.633489260548 76.152827316258 + -22.413147931278 76.152827316258 340.870578025242 Multipole analysis of the density --------------------------------- @@ -104906,19 +179768,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.035890 0.322206 0.322206 -0.680301 - 1 0 1 0 -0.203186 -0.348858 -0.348858 0.494530 - 1 0 0 1 -0.129696 -1.368367 -1.368367 2.607038 + 1 1 0 0 -0.157562 -2.126028 -2.126028 4.094495 + 1 0 1 0 0.046575 3.548202 3.548202 -7.049830 + 1 0 0 1 -0.122385 -1.364486 -1.364486 2.606587 - 2 2 0 0 -18.877299 -74.411829 -74.411829 129.946358 - 2 1 1 0 0.137721 -2.604911 -2.604911 5.347543 - 2 1 0 1 -0.094816 5.417144 5.417144 -10.929103 - 2 0 2 0 -19.379373 -69.397552 -69.397552 119.415731 - 2 0 1 1 -0.355837 0.888543 0.888543 -2.132924 - 2 0 0 2 -20.849438 -16.786972 -16.786972 12.724505 + 2 2 0 0 -19.097551 -71.361106 -71.361106 123.624662 + 2 1 1 0 0.314901 -7.000604 -7.000604 14.316109 + 2 1 0 1 0.085635 -6.809033 -6.809033 13.703700 + 2 0 2 0 -19.402144 -60.349131 -60.349131 101.296118 + 2 0 1 1 -0.663572 23.929124 23.929124 -48.521820 + 2 0 0 2 -20.481671 -31.172458 -31.172458 41.863245 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -104939,28 +179862,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.447056 -1.279413 0.302770 0.001022 -0.002479 -0.001993 - 2 C -0.033482 0.271192 0.308496 0.000619 -0.000599 0.003703 - 3 H -2.779286 -2.105819 -1.588079 -0.002447 -0.003368 -0.002715 - 4 H -4.060162 -0.090031 0.777343 0.004175 0.000957 -0.001415 - 5 H -2.325630 -2.881441 1.617561 0.000855 -0.003270 -0.001734 - 6 C 2.303783 -1.279235 -0.132323 -0.000060 0.001037 0.002367 - 7 H 2.378249 -2.994021 1.027578 0.001048 0.000880 0.004761 - 8 H 4.059047 -0.216750 0.118377 0.001407 -0.001143 0.000347 - 9 H 2.028714 -1.679849 -2.139485 -0.014560 0.016639 0.004181 - 10 C 0.110964 2.767973 0.031494 0.002410 -0.001199 -0.003677 - 11 H -1.545634 3.966951 0.047523 0.000354 -0.003145 0.000274 - 12 H 1.959144 3.612390 -0.316403 0.005175 -0.004310 -0.004099 + 1 C -2.257804 -1.550095 0.367422 0.000095 0.000798 -0.001033 + 2 C 0.307115 -0.285557 0.265400 -0.000725 0.000940 0.000365 + 3 H -2.874303 -2.070538 -1.548779 -0.000729 -0.000246 -0.000448 + 4 H -3.693433 -0.264268 1.132054 -0.000365 -0.000059 -0.001187 + 5 H -2.201894 -3.261411 1.518665 0.000760 0.001189 -0.001020 + 6 C 2.419325 -1.313571 1.165119 -0.000479 0.000398 -0.002715 + 7 H 2.424120 -3.104522 2.152929 -0.000589 0.002065 -0.000904 + 8 H 4.222122 -0.368079 0.911818 -0.000938 0.000992 -0.002152 + 9 H 0.003838 1.568112 -3.193607 0.003030 -0.008698 0.004310 + 10 C 0.373952 2.134310 -1.235649 -0.000337 0.000292 0.001994 + 11 H -1.062335 3.483709 -0.588890 0.001072 0.001475 0.002877 + 12 H 2.220851 3.056650 -1.151353 -0.000795 0.000853 -0.000088 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.36339873679378 + neb: final energy -156.37137887411166 neb: running bead 4 NWChem DFT Module @@ -104970,6 +179893,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -104986,9 +179919,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -105017,7 +179950,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -105029,13646 +179962,570 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 736.2 - Time prior to 1st pass: 736.2 + Time after variat. SCF: 120.7 + Time prior to 1st pass: 120.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.812D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3290609570 -2.77D+02 2.85D-04 1.40D-04 737.1 - d= 0,ls=0.0,diis 2 -156.3290855600 -2.46D-05 1.23D-04 1.80D-05 737.4 - d= 0,ls=0.0,diis 3 -156.3290857783 -2.18D-07 6.24D-05 1.68D-05 737.7 - d= 0,ls=0.0,diis 4 -156.3290878825 -2.10D-06 1.43D-05 8.93D-07 738.0 - d= 0,ls=0.0,diis 5 -156.3290879929 -1.10D-07 3.59D-06 3.47D-08 738.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3290879978 -4.96D-09 7.55D-07 1.03D-09 738.5 - d= 0,ls=0.0,diis 7 -156.3290879980 -1.43D-10 3.77D-07 1.11D-10 738.8 + d= 0,ls=0.0,diis 1 -156.3723450841 -2.76D+02 2.80D-05 1.70D-06 120.7 + d= 0,ls=0.0,diis 2 -156.3723453484 -2.64D-07 1.13D-05 1.26D-07 120.8 + d= 0,ls=0.0,diis 3 -156.3723453323 1.61D-08 7.24D-06 2.51D-07 120.8 - Total DFT energy = -156.329087997988 - One electron energy = -446.895183356763 - Coulomb energy = 194.704008591368 - Exchange-Corr. energy = -24.592119762132 - Nuclear repulsion energy = 120.454206529538 + Total DFT energy = -156.372345332282 + One electron energy = -444.920739598621 + Coulomb energy = 193.729466846514 + Exchange-Corr. energy = -24.594337625493 + Nuclear repulsion energy = 119.413265045317 - Numeric. integr. density = 32.000022992027 + Numeric. integr. density = 31.999998682492 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009464D+01 - MO Center= 5.3D-02, 1.5D+00, -1.9D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012939D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985380 10 C s + 10 0.985512 2 C s 11 0.110024 2 C s + 15 -0.095145 2 C s 30 0.033021 6 C s - Vector 5 Occ=2.000000D+00 E=-8.193964D-01 - MO Center= 1.1D-01, 4.4D-02, 2.2D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011308D+01 + MO Center= -1.1D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.363328 2 C s 30 0.258037 6 C s - 6 0.196324 1 C s 45 0.164606 10 C s - 10 -0.163095 2 C s 11 0.163212 2 C s + 1 0.965617 1 C s 40 -0.200807 10 C s + 2 0.110694 1 C s 6 -0.094433 1 C s + 45 0.027247 10 C s 41 -0.025185 10 C s - Vector 6 Occ=2.000000D+00 E=-6.950951D-01 - MO Center= -6.3D-01, -5.1D-01, 9.6D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011178D+01 + MO Center= 1.4D-01, 1.1D+00, -6.3D-01, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.556583 1 C s 30 -0.308841 6 C s - 1 -0.182054 1 C s 2 0.172120 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.741175D-01 - MO Center= 3.6D-01, 4.6D-01, 1.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.422416 10 C s 30 0.400460 6 C s - 13 -0.196855 2 C py 41 -0.170649 10 C s - 40 0.163938 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.168681D-01 - MO Center= 1.9D-01, 2.9D-01, 6.5D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.479347 2 C s 45 -0.284034 10 C s - 30 -0.238793 6 C s 43 -0.187685 10 C py - 6 -0.183696 1 C s 27 -0.163127 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.639044D-01 - MO Center= 2.5D-01, -1.9D-01, 7.7D-03, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.179784 10 C px 29 0.175517 6 C pz - 28 -0.159632 6 C py 34 0.156633 7 H s - 12 -0.151587 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.452598D-01 - MO Center= -5.1D-03, 2.3D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222321 10 C py 13 0.217750 2 C py - 27 0.187845 6 C px 3 -0.184385 1 C px - 45 -0.157677 10 C s 17 0.155115 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.335305D-01 - MO Center= -1.8D-01, 4.6D-03, 1.2D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.206420 10 C px 29 0.177277 6 C pz - 5 0.168133 1 C pz 23 0.151867 5 H s - 4 -0.150267 1 C py - - Vector 12 Occ=2.000000D+00 E=-3.929429D-01 - MO Center= -7.2D-01, -5.7D-01, -1.0D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.300882 1 C pz 9 0.240139 1 C pz - 19 -0.213190 3 H s 20 -0.201468 3 H s - 29 -0.161847 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.735652D-01 - MO Center= -3.6D-01, 6.0D-02, 1.9D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.264831 1 C py 42 0.222623 10 C px - 8 0.208327 1 C py 23 -0.184970 5 H s - 24 -0.181045 5 H s 51 0.168304 12 H s - 52 0.163796 12 H s 46 0.161512 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.563264D-01 - MO Center= 5.0D-01, -3.7D-01, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.221515 6 C py 3 0.208803 1 C px - 13 -0.204550 2 C py 37 0.200186 8 H s - 36 0.189661 8 H s 32 0.177523 6 C py - 43 0.167329 10 C py 7 0.157851 1 C px - 27 0.156463 6 C px 35 -0.154837 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.238417D-01 - MO Center= 1.8D-01, 6.8D-02, 3.3D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.274226 2 C px 16 0.206158 2 C px - 27 -0.193963 6 C px 3 -0.180332 1 C px - 28 0.177464 6 C py 29 0.156155 6 C pz - 50 0.154814 11 H s 7 -0.152783 1 C px - 31 -0.151147 6 C px - - Vector 16 Occ=2.000000D+00 E=-2.266360D-01 - MO Center= 1.0D-01, 6.7D-01, 3.0D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.374799 10 C pz 44 0.343253 10 C pz - 18 0.317995 2 C pz 14 0.287983 2 C pz - 29 -0.161061 6 C pz 33 -0.160700 6 C pz - - Vector 17 Occ=0.000000D+00 E= 3.030365D-02 - MO Center= -7.6D-02, 5.5D-01, 2.4D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.650720 2 C pz 48 -0.597193 10 C pz - 20 0.446877 3 H s 14 0.374604 2 C pz - 39 0.370975 9 H s 44 -0.310320 10 C pz - 6 -0.212551 1 C s 9 0.161523 1 C pz - 37 -0.158897 8 H s - - Vector 18 Occ=0.000000D+00 E= 1.091875D-01 - MO Center= 2.6D-01, -5.8D-01, -8.9D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.184224 6 C s 6 1.059330 1 C s - 39 -0.820440 9 H s 24 -0.716575 5 H s - 35 -0.708223 7 H s 20 -0.500925 3 H s - 45 0.486115 10 C s 52 -0.480233 12 H s - 37 -0.454950 8 H s 22 -0.446281 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.514985D-01 - MO Center= 3.4D-01, 7.4D-02, 4.2D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.927307 4 H s 37 0.894800 8 H s - 39 -0.713233 9 H s 6 -0.679126 1 C s - 52 0.672877 12 H s 45 -0.575149 10 C s - 32 -0.552908 6 C py 35 -0.529171 7 H s - 31 -0.480698 6 C px 8 -0.467187 1 C py - - Vector 20 Occ=0.000000D+00 E= 1.669186D-01 - MO Center= 1.3D-01, 3.4D-01, 3.9D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.060814 11 H s 35 0.791570 7 H s - 46 0.676117 10 C px 39 -0.634125 9 H s - 33 -0.621492 6 C pz 37 -0.589552 8 H s - 52 -0.554235 12 H s 7 0.517705 1 C px - 22 0.503243 4 H s 32 0.438724 6 C py - - Vector 21 Occ=0.000000D+00 E= 1.717888D-01 - MO Center= -2.7D-01, -1.6D-01, -3.2D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.931383 5 H s 52 0.896619 12 H s - 22 -0.776077 4 H s 39 -0.779763 9 H s - 30 0.677829 6 C s 45 -0.629367 10 C s - 7 -0.579059 1 C px 20 -0.539967 3 H s - 9 -0.508571 1 C pz 33 -0.491302 6 C pz - - Vector 22 Occ=0.000000D+00 E= 1.795504D-01 - MO Center= -5.8D-01, -6.8D-01, -4.9D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.870718 1 C s 20 -1.049936 3 H s - 30 -1.029323 6 C s 24 -1.024036 5 H s - 45 -0.589239 10 C s 35 0.507175 7 H s - 37 0.507765 8 H s 39 0.507646 9 H s - 50 0.463530 11 H s 22 -0.450559 4 H s - - Vector 23 Occ=0.000000D+00 E= 2.012925D-01 - MO Center= 8.7D-01, 2.7D-01, 1.6D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.397855 6 C s 45 -1.302847 10 C s - 37 -1.070518 8 H s 50 0.910230 11 H s - 35 -0.882131 7 H s 52 0.734075 12 H s - 33 0.687604 6 C pz 17 0.405032 2 C py - 39 0.400740 9 H s 15 -0.396198 2 C s - - Vector 24 Occ=0.000000D+00 E= 2.093240D-01 - MO Center= -9.7D-01, -5.5D-01, -1.9D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.299383 3 H s 9 1.145163 1 C pz - 22 -0.934963 4 H s 45 -0.671927 10 C s - 39 -0.611258 9 H s 24 -0.606492 5 H s - 15 0.512070 2 C s 35 0.484131 7 H s - 33 -0.450048 6 C pz 50 0.387950 11 H s - - Vector 25 Occ=0.000000D+00 E= 2.346610D-01 - MO Center= -6.7D-02, 2.7D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.972578 11 H s 32 0.961024 6 C py - 35 0.924749 7 H s 24 -0.878965 5 H s - 22 0.834401 4 H s 8 -0.736417 1 C py - 37 -0.727434 8 H s 46 -0.685087 10 C px - 52 0.598105 12 H s 30 0.576529 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.572185D-01 - MO Center= -2.0D-01, -3.5D-01, 7.3D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.767570 2 C s 6 -1.180661 1 C s - 31 1.105049 6 C px 30 -0.942783 6 C s - 7 -0.919695 1 C px 8 -0.728765 1 C py - 17 -0.685531 2 C py 45 -0.678809 10 C s - 37 -0.512638 8 H s 47 0.407998 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.378629D-01 - MO Center= 2.0D-01, 2.9D-01, -2.8D-04, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.206381 2 C px 46 -1.442170 10 C px - 30 -1.226361 6 C s 52 1.202708 12 H s - 31 1.044455 6 C px 50 -1.029540 11 H s - 6 0.993438 1 C s 8 0.912295 1 C py - 32 -0.885808 6 C py 7 0.782361 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.054025D-01 - MO Center= 4.8D-02, 1.2D+00, 1.1D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.992173 2 C py 45 -2.938582 10 C s - 47 2.655597 10 C py 15 2.292074 2 C s - 7 0.855520 1 C px 31 -0.728512 6 C px - 6 0.573124 1 C s 37 0.545544 8 H s - 48 -0.506453 10 C pz 22 0.435665 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.503612D-01 - MO Center= -5.5D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.699316 6 C px 8 0.595814 1 C py - 27 -0.446499 6 C px 7 -0.419501 1 C px - 3 0.414143 1 C px 21 -0.350583 4 H s - 43 0.344969 10 C py 36 -0.337794 8 H s - 15 0.324855 2 C s 4 -0.314555 1 C py - - - center of mass - -------------- - x = -0.02659158 y = 0.08705581 z = 0.12087244 - - moments of inertia (a.u.) - ------------------ - 196.794312931561 -11.688598923132 13.823474918895 - -11.688598923132 209.958826027044 7.745227743099 - 13.823474918895 7.745227743099 380.060214839892 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.075513 0.485362 0.485362 -1.046236 - 1 0 1 0 -0.206722 -0.900136 -0.900136 1.593550 - 1 0 0 1 -0.104478 -1.670561 -1.670561 3.236644 - - 2 2 0 0 -18.980384 -73.696628 -73.696628 128.412871 - 2 1 1 0 0.320208 -3.815300 -3.815300 7.950807 - 2 1 0 1 0.151830 4.367525 4.367525 -8.583220 - 2 0 2 0 -19.693676 -68.663885 -68.663885 117.634094 - 2 0 1 1 -0.640557 2.343357 2.343357 -5.327270 - 2 0 0 2 -20.933699 -16.768130 -16.768130 12.602560 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.437929 -1.296385 0.301145 0.002074 -0.004463 -0.005040 - 2 C -0.046272 0.295620 0.387471 0.006046 -0.008188 -0.011750 - 3 H -2.879458 -1.957484 -1.636501 -0.004874 -0.004838 -0.004057 - 4 H -4.002425 -0.138929 0.959119 0.007883 0.001942 -0.001518 - 5 H -2.259802 -3.006599 1.465800 0.001032 -0.004241 -0.002023 - 6 C 2.310492 -1.224796 -0.062118 0.006089 -0.007954 0.005589 - 7 H 2.348487 -3.050484 0.961392 0.003449 -0.003392 0.021065 - 8 H 4.072001 -0.206808 0.307143 0.003284 -0.001983 0.001122 - 9 H 1.697080 -0.917101 -2.058001 -0.039683 0.046699 0.010449 - 10 C 0.100407 2.775624 -0.036136 0.004486 -0.002261 -0.015179 - 11 H -1.547145 3.964208 0.047378 0.003317 -0.006631 0.005081 - 12 H 1.964839 3.606365 -0.351856 0.006898 -0.004690 -0.003739 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -156.32908799798841 - neb: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 739.5 - Time prior to 1st pass: 739.5 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214733 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145156 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2327528325 -2.76D+02 1.58D-04 2.45D-05 740.2 - d= 0,ls=0.0,diis 2 -156.2327579350 -5.10D-06 3.73D-05 6.82D-07 740.5 - d= 0,ls=0.0,diis 3 -156.2327578969 3.80D-08 2.13D-05 1.23D-06 740.9 - d= 0,ls=0.0,diis 4 -156.2327580570 -1.60D-07 6.88D-06 9.21D-08 741.2 - d= 0,ls=0.0,diis 5 -156.2327580669 -9.92D-09 2.89D-06 1.97D-08 741.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2327580698 -2.91D-09 6.69D-07 6.35D-10 741.7 - d= 0,ls=0.0,diis 7 -156.2327580699 -1.08D-10 3.89D-07 8.71D-11 742.0 - - - Total DFT energy = -156.232758069895 - One electron energy = -446.141448317982 - Coulomb energy = 194.223570992297 - Exchange-Corr. energy = -24.525659025236 - Nuclear repulsion energy = 120.210778281025 - - Numeric. integr. density = 31.999986020455 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009112D+01 - MO Center= 5.3D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985553 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.423243D-01 - MO Center= 1.3D-01, 5.0D-02, -4.1D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.448932 2 C s 30 0.189388 6 C s - 10 -0.173274 2 C s 6 0.167848 1 C s - 11 0.163626 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.029510D-01 - MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574395 1 C s 30 -0.204050 6 C s - 1 -0.188643 1 C s 2 0.178844 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.663903D-01 - MO Center= 4.3D-01, 4.2D-01, 5.1D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413697 10 C s 30 0.402581 6 C s - 13 -0.201308 2 C py 41 -0.162705 10 C s - 40 0.158591 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.307480D-01 - MO Center= 4.9D-01, 1.0D-01, 8.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.458594 2 C s 30 -0.330016 6 C s - 45 -0.298244 10 C s 6 -0.163681 1 C s - 27 -0.159408 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.758580D-01 - MO Center= -1.2D-01, -1.4D-01, -1.1D-03, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.177666 2 C px 42 0.171752 10 C px - 15 -0.169389 2 C s 3 -0.150659 1 C px - 28 0.150173 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.489337D-01 - MO Center= -5.1D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.208561 2 C py 43 -0.202885 10 C py - 27 0.191634 6 C px 45 -0.188156 10 C s - 4 0.177468 1 C py 17 0.169622 2 C py - 3 -0.158793 1 C px - - Vector 11 Occ=2.000000D+00 E=-4.311389D-01 - MO Center= -6.1D-01, -2.1D-01, 3.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.278841 1 C pz 9 0.219906 1 C pz - 42 0.156241 10 C px 19 -0.154111 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.848452D-01 - MO Center= -5.4D-01, -1.3D-03, 5.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.232366 10 C py 13 0.219816 2 C py - 4 -0.197195 1 C py 21 -0.174086 4 H s - 22 -0.170047 4 H s 8 -0.155891 1 C py - 5 -0.150722 1 C pz - - Vector 13 Occ=2.000000D+00 E=-3.758830D-01 - MO Center= 6.3D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.245628 10 C px 4 0.192561 1 C py - 46 0.179129 10 C px 28 -0.174276 6 C py - 51 0.155149 12 H s 8 0.153369 1 C py - 23 -0.151051 5 H s - - Vector 14 Occ=2.000000D+00 E=-3.592174D-01 - MO Center= 2.1D-01, -1.6D-01, 1.2D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.218329 1 C px 7 0.171069 1 C px - 37 0.170539 8 H s 28 0.162979 6 C py - 13 -0.159400 2 C py 12 -0.157531 2 C px - 36 0.155743 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.380546D-01 - MO Center= 1.2D-01, -7.2D-02, -3.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.234844 2 C px 39 -0.192084 9 H s - 27 -0.178413 6 C px 14 0.177103 2 C pz - 16 0.175686 2 C px 28 0.159047 6 C py - 18 0.153474 2 C pz - - Vector 16 Occ=2.000000D+00 E=-1.770441D-01 - MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.426687 10 C pz 33 -0.386211 6 C pz - 44 0.339876 10 C pz 29 -0.289701 6 C pz - 18 0.198286 2 C pz 39 0.175153 9 H s - 30 0.174181 6 C s - - Vector 17 Occ=0.000000D+00 E= 2.024610D-02 - MO Center= 3.2D-01, 3.2D-01, -1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.547627 2 C pz 48 -0.540010 10 C pz - 30 0.507220 6 C s 33 -0.402294 6 C pz - 14 0.309628 2 C pz 45 0.304321 10 C s - 44 -0.299403 10 C pz 20 0.241339 3 H s - 29 -0.229269 6 C pz 35 -0.224935 7 H s - - Vector 18 Occ=0.000000D+00 E= 3.767240D-02 - MO Center= 3.6D-01, -2.1D-01, -7.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.218347 9 H s 18 0.551027 2 C pz - 30 -0.497833 6 C s 20 0.475703 3 H s - 6 -0.341093 1 C s 33 0.339928 6 C pz - 15 -0.314501 2 C s 14 0.252242 2 C pz - 38 0.220076 9 H s 35 0.201924 7 H s - - Vector 19 Occ=0.000000D+00 E= 1.283574D-01 - MO Center= -3.1D-01, -1.2D-01, 2.7D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.364532 1 C s 22 -0.848799 4 H s - 24 -0.847294 5 H s 52 -0.661117 12 H s - 37 -0.652796 8 H s 45 0.604713 10 C s - 30 0.532321 6 C s 47 0.502434 10 C py - 50 -0.487325 11 H s 35 -0.474803 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.600288D-01 - MO Center= 1.7D-01, -7.4D-01, 3.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.090456 7 H s 32 0.821306 6 C py - 37 -0.788201 8 H s 24 0.783708 5 H s - 8 0.776940 1 C py 22 -0.712948 4 H s - 6 0.541417 1 C s 15 -0.388151 2 C s - 33 -0.376035 6 C pz 52 -0.309326 12 H s - - Vector 21 Occ=0.000000D+00 E= 1.643335D-01 - MO Center= -6.8D-01, 2.6D-01, 2.6D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.912440 4 H s 50 0.906901 11 H s - 24 -0.837820 5 H s 7 0.805465 1 C px - 52 -0.768228 12 H s 46 0.714821 10 C px - 8 -0.463555 1 C py 6 0.452967 1 C s - 16 0.367715 2 C px 30 -0.361570 6 C s - - Vector 22 Occ=0.000000D+00 E= 1.764225D-01 - MO Center= -2.9D-01, -2.5D-01, -1.5D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.668981 1 C s 20 -1.144709 3 H s - 30 -0.778705 6 C s 52 0.764678 12 H s - 37 0.719327 8 H s 45 -0.711676 10 C s - 24 -0.683857 5 H s 22 -0.532731 4 H s - 35 0.444362 7 H s 31 -0.392969 6 C px - - Vector 23 Occ=0.000000D+00 E= 1.982770D-01 - MO Center= 7.6D-01, -6.0D-02, 1.5D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.711165 6 C s 45 -1.040932 10 C s - 37 -1.016264 8 H s 35 -0.946594 7 H s - 50 0.728015 11 H s 52 0.675083 12 H s - 15 -0.647906 2 C s 20 -0.570447 3 H s - 9 -0.490006 1 C pz 33 0.391280 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.057989D-01 - MO Center= -9.4D-01, 1.1D-01, -1.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.343319 10 C s 20 -1.203246 3 H s - 9 -1.094062 1 C pz 50 -0.837865 11 H s - 22 0.792054 4 H s 24 0.646946 5 H s - 52 -0.628965 12 H s 15 -0.536018 2 C s - 18 0.447528 2 C pz 39 0.411860 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.398146D-01 - MO Center= -3.1D-01, 9.7D-03, 1.7D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.443218 2 C s 7 -0.974459 1 C px - 6 -0.931145 1 C s 50 0.905691 11 H s - 30 -0.801122 6 C s 31 0.730131 6 C px - 45 -0.733186 10 C s 46 0.672746 10 C px - 24 0.584144 5 H s 32 -0.522874 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.432624D-01 - MO Center= 1.9D-01, -9.5D-02, 2.6D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.304948 2 C s 37 -0.994963 8 H s - 35 0.981901 7 H s 8 -0.929953 1 C py - 22 0.788618 4 H s 32 0.786778 6 C py - 6 -0.732427 1 C s 52 0.686626 12 H s - 50 -0.657109 11 H s 31 0.608271 6 C px - - Vector 27 Occ=0.000000D+00 E= 3.432524D-01 - MO Center= 3.1D-01, 1.8D-01, 6.6D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.294308 2 C px 30 -1.337601 6 C s - 46 -1.341910 10 C px 32 -1.178036 6 C py - 15 1.053711 2 C s 31 1.037160 6 C px - 52 1.033578 12 H s 50 -0.998644 11 H s - 6 0.934925 1 C s 7 0.844047 1 C px - - Vector 28 Occ=0.000000D+00 E= 3.953923D-01 - MO Center= 1.4D-01, 9.4D-01, -3.1D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.828554 2 C py 45 -2.454835 10 C s - 47 2.360437 10 C py 15 1.602504 2 C s - 31 -1.129785 6 C px 37 0.730389 8 H s - 7 0.710623 1 C px 30 0.656434 6 C s - 52 -0.475938 12 H s 48 -0.465027 10 C pz - - Vector 29 Occ=0.000000D+00 E= 6.452297D-01 - MO Center= -1.7D-01, -4.2D-01, 2.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.509847 1 C py 7 0.483965 1 C px - 31 -0.461510 6 C px 47 0.433296 10 C py - 3 -0.427175 1 C px 43 -0.410076 10 C py - 27 0.394647 6 C px 21 0.367539 4 H s - 32 -0.320258 6 C py 4 0.297741 1 C py - - - center of mass - -------------- - x = -0.00941679 y = 0.06598582 z = 0.10037711 - - moments of inertia (a.u.) - ------------------ - 196.615991349053 -10.639108683123 7.152091660363 - -10.639108683123 212.582011020447 18.596320491686 - 7.152091660363 18.596320491686 382.175878262576 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.254661 0.292037 0.292037 -0.838735 - 1 0 1 0 -0.232138 -0.794223 -0.794223 1.356308 - 1 0 0 1 -0.040667 -1.416390 -1.416390 2.792113 - - 2 2 0 0 -19.292511 -74.221091 -74.221091 129.149671 - 2 1 1 0 0.745714 -3.639981 -3.639981 8.025676 - 2 1 0 1 0.202187 2.335079 2.335079 -4.467970 - 2 0 2 0 -20.406292 -68.707713 -68.707713 117.009134 - 2 0 1 1 -0.687377 5.584828 5.584828 -11.857032 - 2 0 0 2 -21.112565 -16.898133 -16.898133 12.683701 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.438227 -1.303201 0.294610 0.001593 -0.003900 -0.003505 - 2 C 0.021193 0.216371 0.269520 0.012767 -0.020784 -0.008209 - 3 H -2.989574 -1.923218 -1.615473 -0.003540 -0.002371 -0.003004 - 4 H -3.936584 -0.099859 1.033879 0.004148 0.001051 -0.001425 - 5 H -2.261921 -3.005383 1.462644 -0.000258 -0.002899 -0.001351 - 6 C 2.370916 -1.279560 0.117899 0.004610 -0.005934 0.024371 - 7 H 2.389757 -3.128129 1.094867 0.003919 -0.005436 0.022251 - 8 H 4.116261 -0.204437 0.300214 0.002594 0.000257 -0.001016 - 9 H 1.123111 -0.175054 -2.038058 -0.043645 0.057006 -0.010100 - 10 C 0.099431 2.758192 -0.209424 0.006728 -0.006402 -0.026257 - 11 H -1.552527 3.898200 0.059650 0.006145 -0.006266 0.008434 - 12 H 1.952871 3.643377 -0.341239 0.004940 -0.004322 -0.000188 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -156.23275806989506 - neb: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 742.7 - Time prior to 1st pass: 742.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214731 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145146 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2304778401 -2.76D+02 1.43D-04 1.95D-05 743.5 - d= 0,ls=0.0,diis 2 -156.2304817849 -3.94D-06 4.30D-05 7.50D-07 743.8 - d= 0,ls=0.0,diis 3 -156.2304816052 1.80D-07 2.71D-05 2.17D-06 744.1 - d= 0,ls=0.0,diis 4 -156.2304819050 -3.00D-07 6.76D-06 9.66D-08 744.4 - d= 0,ls=0.0,diis 5 -156.2304819171 -1.20D-08 2.20D-06 1.13D-08 744.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2304819187 -1.66D-09 4.80D-07 3.77D-10 745.0 - d= 0,ls=0.0,diis 7 -156.2304819188 -6.04D-11 3.43D-07 5.64D-11 745.3 - - - Total DFT energy = -156.230481918805 - One electron energy = -446.094724422816 - Coulomb energy = 194.197954926474 - Exchange-Corr. energy = -24.525242372415 - Nuclear repulsion energy = 120.191529949951 - - Numeric. integr. density = 31.999978135147 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009145D+01 - MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985557 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.429333D-01 - MO Center= 1.1D-01, 9.2D-02, -5.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.451687 2 C s 45 0.186683 10 C s - 10 -0.173602 2 C s 6 0.167553 1 C s - 11 0.163773 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.032117D-01 - MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574492 1 C s 45 -0.201648 10 C s - 1 -0.188765 1 C s 2 0.178996 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.661450D-01 - MO Center= 5.6D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.413097 6 C s 45 -0.401926 10 C s - 13 -0.175286 2 C py 26 0.162413 6 C s - 25 -0.158379 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.313069D-01 - MO Center= 3.2D-01, 4.0D-01, 3.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.457546 2 C s 45 -0.331593 10 C s - 30 -0.300081 6 C s 43 -0.184315 10 C py - 6 -0.162522 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.761246D-01 - MO Center= -2.0D-01, -2.2D-02, -2.0D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.187879 1 C px 15 0.171514 2 C s - - Vector 10 Occ=2.000000D+00 E=-4.490740D-01 - MO Center= 5.6D-02, -5.8D-02, 1.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.221077 1 C py 27 0.199208 6 C px - 30 0.188003 6 C s 42 -0.167075 10 C px - 8 0.156620 1 C py 12 -0.151146 2 C px - - Vector 11 Occ=2.000000D+00 E=-4.313607D-01 - MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.258272 1 C pz 9 0.204711 1 C pz - 28 0.180162 6 C py 19 -0.154907 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.843751D-01 - MO Center= -2.9D-01, -4.3D-01, 1.2D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.195735 1 C pz 23 0.174836 5 H s - 27 0.173513 6 C px 28 -0.174109 6 C py - 24 0.171137 5 H s 12 -0.160817 2 C px - 9 0.159134 1 C pz 43 -0.157622 10 C py - - Vector 13 Occ=2.000000D+00 E=-3.760280D-01 - MO Center= 1.3D-01, 6.0D-02, 1.6D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.226326 10 C px 28 -0.205141 6 C py - 4 0.193313 1 C py 46 0.169563 10 C px - 8 0.153402 1 C py 32 -0.153235 6 C py - 36 -0.152319 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.596649D-01 - MO Center= -4.1D-02, 2.7D-01, 5.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.228591 2 C px 3 0.222530 1 C px - 42 0.203713 10 C px 7 0.177367 1 C px - 27 0.174166 6 C px 52 0.165224 12 H s - 46 0.161386 10 C px 51 0.151060 12 H s - - Vector 15 Occ=2.000000D+00 E=-3.391130D-01 - MO Center= -5.7D-03, 1.3D-01, -6.9D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.256211 2 C py 43 -0.200779 10 C py - 17 0.191797 2 C py 39 -0.191897 9 H s - 44 0.172831 10 C pz 29 0.150121 6 C pz - - Vector 16 Occ=2.000000D+00 E=-1.751043D-01 - MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.419159 6 C pz 48 -0.397436 10 C pz - 29 0.326698 6 C pz 44 -0.308976 10 C pz - 18 0.213516 2 C pz 45 0.172799 10 C s - 39 0.170396 9 H s 14 0.155455 2 C pz - - Vector 17 Occ=0.000000D+00 E= 1.847014D-02 - MO Center= 4.5D-01, 1.7D-01, -1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.535316 10 C s 33 -0.522664 6 C pz - 18 0.490116 2 C pz 48 -0.432233 10 C pz - 30 0.314320 6 C s 39 -0.296627 9 H s - 29 -0.294129 6 C pz 14 0.283290 2 C pz - 44 -0.245665 10 C pz 50 -0.231177 11 H s - - Vector 18 Occ=0.000000D+00 E= 3.705662D-02 - MO Center= 9.2D-02, 1.9D-01, -7.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.202093 9 H s 18 0.608865 2 C pz - 20 0.495349 3 H s 45 -0.434978 10 C s - 6 -0.335483 1 C s 15 -0.327909 2 C s - 48 0.287529 10 C pz 14 0.280135 2 C pz - 38 0.211799 9 H s 9 0.187693 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.281239D-01 - MO Center= -3.2D-01, -1.2D-01, 2.8D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.365222 1 C s 22 -0.848703 4 H s - 24 -0.852745 5 H s 37 -0.657199 8 H s - 52 -0.648344 12 H s 30 0.602104 6 C s - 45 0.540645 10 C s 47 0.534526 10 C py - 35 -0.487172 7 H s 50 -0.483565 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.603732D-01 - MO Center= -6.1D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.077532 11 H s 46 0.854639 10 C px - 22 0.800534 4 H s 52 -0.789074 12 H s - 24 -0.730425 5 H s 7 0.695304 1 C px - 6 0.543472 1 C s 8 -0.467034 1 C py - 15 -0.396282 2 C s 37 -0.301082 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.641771D-01 - MO Center= -1.8D-01, -6.2D-01, 3.9D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.917769 7 H s 8 0.902814 1 C py - 24 0.891398 5 H s 22 -0.840511 4 H s - 37 -0.757548 8 H s 32 0.680607 6 C py - 6 0.496505 1 C s 45 -0.359516 10 C s - 15 -0.353869 2 C s 50 0.327687 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.764166D-01 - MO Center= -3.3D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.665609 1 C s 20 -1.145349 3 H s - 37 0.780798 8 H s 45 -0.764869 10 C s - 30 -0.719927 6 C s 52 0.718402 12 H s - 22 -0.664804 4 H s 24 -0.548553 5 H s - 31 -0.441183 6 C px 50 0.435269 11 H s - - Vector 23 Occ=0.000000D+00 E= 1.987041D-01 - MO Center= 3.5D-01, 7.4D-01, 4.6D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.725487 10 C s 30 -1.065117 6 C s - 52 -1.022084 12 H s 50 -0.957013 11 H s - 35 0.735465 7 H s 37 0.690886 8 H s - 15 -0.620819 2 C s 20 -0.540873 3 H s - 9 -0.495724 1 C pz 17 -0.413037 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.055727D-01 - MO Center= -4.2D-01, -8.7D-01, -1.1D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.326957 6 C s 20 -1.215616 3 H s - 9 -1.115575 1 C pz 35 -0.825804 7 H s - 24 0.800606 5 H s 22 0.644705 4 H s - 37 -0.612034 8 H s 15 -0.562538 2 C s - 39 0.425309 9 H s 18 0.414766 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.393120D-01 - MO Center= -2.1D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.496389 2 C s 6 -0.963441 1 C s - 35 0.874066 7 H s 47 0.854061 10 C py - 8 -0.801800 1 C py 45 -0.802576 10 C s - 30 -0.742950 6 C s 7 -0.641533 1 C px - 31 0.603239 6 C px 22 0.557143 4 H s - - Vector 26 Occ=0.000000D+00 E= 2.437839D-01 - MO Center= 1.3D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.195379 2 C s 46 1.025074 10 C px - 50 1.009431 11 H s 52 -1.005200 12 H s - 7 -0.858486 1 C px 24 0.781045 5 H s - 37 0.707476 8 H s 35 -0.694278 7 H s - 6 -0.673401 1 C s 32 -0.653139 6 C py - - Vector 27 Occ=0.000000D+00 E= 3.436388D-01 - MO Center= 3.0D-01, 2.2D-01, 6.3D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.724137 2 C py 16 1.516267 2 C px - 47 1.471646 10 C py 32 -1.424942 6 C py - 45 -1.338600 10 C s 7 1.133826 1 C px - 15 1.085608 2 C s 37 1.020803 8 H s - 35 -0.993929 7 H s 6 0.931227 1 C s - - Vector 28 Occ=0.000000D+00 E= 3.950409D-01 - MO Center= 8.4D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.416695 6 C s 16 2.253581 2 C px - 31 2.191904 6 C px 17 -1.739710 2 C py - 15 1.545533 2 C s 32 -0.987219 6 C py - 47 -0.843989 10 C py 8 0.826453 1 C py - 46 -0.797671 10 C px 52 0.739470 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.451743D-01 - MO Center= -4.5D-01, 7.6D-02, -4.9D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.622846 1 C py 46 -0.521036 10 C px - 4 -0.482817 1 C py 31 0.407359 6 C px - 42 0.399810 10 C px 27 -0.373621 6 C px - 23 0.370297 5 H s 9 -0.344250 1 C pz - 39 0.292925 9 H s 49 -0.269090 11 H s - - - center of mass - -------------- - x = 0.02000865 y = 0.01551870 z = 0.10809436 - - moments of inertia (a.u.) - ------------------ - 196.772376409701 -11.835480684977 -1.628515691172 - -11.835480684977 217.258208029001 33.549006409646 - -1.628515691172 33.549006409646 377.915568783259 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.329010 -0.055054 -0.055054 -0.218901 - 1 0 1 0 -0.115382 -0.208361 -0.208361 0.301340 - 1 0 0 1 -0.063097 -1.511798 -1.511798 2.960499 - - 2 2 0 0 -19.328076 -74.144065 -74.144065 128.960054 - 2 1 1 0 0.684969 -4.096686 -4.096686 8.878341 - 2 1 0 1 -0.408689 -0.433125 -0.433125 0.457561 - 2 0 2 0 -20.087071 -67.403972 -67.403972 114.720873 - 2 0 1 1 0.336937 10.327637 10.327637 -20.318338 - 2 0 0 2 -21.420929 -18.336494 -18.336494 15.252058 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.430192 -1.316868 0.296608 -0.002049 0.002338 -0.004217 - 2 C 0.140098 0.009124 0.293763 -0.010176 0.019334 -0.013094 - 3 H -3.002498 -1.899849 -1.617898 -0.003250 -0.002326 -0.002795 - 4 H -3.918676 -0.076197 1.028360 -0.002312 0.000699 -0.001960 - 5 H -2.292643 -3.006917 1.465277 0.002950 0.002439 -0.001628 - 6 C 2.385581 -1.283884 0.401534 0.001212 0.002920 -0.027319 - 7 H 2.448818 -3.169719 1.142552 -0.002719 0.009342 0.006316 - 8 H 4.117814 -0.183579 0.241096 -0.001011 0.006258 -0.001792 - 9 H 0.694016 0.579669 -2.148233 0.025778 -0.063810 0.008096 - 10 C 0.130003 2.686759 -0.475131 -0.005479 0.011784 0.020760 - 11 H -1.545019 3.817936 0.036149 -0.004358 0.009678 0.018991 - 12 H 1.926349 3.669208 -0.287451 0.001412 0.001343 -0.001358 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -156.23048191880542 - neb: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 745.9 - Time prior to 1st pass: 745.9 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214731 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.939D+05 #integrals = 8.844D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145146 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3273636923 -2.77D+02 2.86D-04 1.38D-04 746.4 - d= 0,ls=0.0,diis 2 -156.3273880583 -2.44D-05 1.25D-04 1.85D-05 746.7 - d= 0,ls=0.0,diis 3 -156.3273883133 -2.55D-07 6.30D-05 1.71D-05 747.0 - d= 0,ls=0.0,diis 4 -156.3273904538 -2.14D-06 1.44D-05 9.15D-07 747.3 - d= 0,ls=0.0,diis 5 -156.3273905671 -1.13D-07 3.60D-06 3.32D-08 747.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3273905719 -4.79D-09 7.60D-07 1.05D-09 747.9 - d= 0,ls=0.0,diis 7 -156.3273905720 -1.46D-10 3.78D-07 1.11D-10 748.2 - - - Total DFT energy = -156.327390572025 - One electron energy = -446.829879905312 - Coulomb energy = 194.668295796893 - Exchange-Corr. energy = -24.589755356898 - Nuclear repulsion energy = 120.423948893292 - - Numeric. integr. density = 32.000023627432 - - Total iterative time = 2.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009461D+01 - MO Center= 1.3D+00, -6.6D-01, 3.0D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985387 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.197821D-01 - MO Center= 8.4D-02, 9.7D-02, 1.2D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.364856 2 C s 45 0.258153 10 C s - 6 0.195190 1 C s 10 -0.163191 2 C s - 11 0.163058 2 C s 30 0.163421 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.952325D-01 - MO Center= -7.9D-01, -2.5D-01, 5.6D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.557237 1 C s 45 -0.307651 10 C s - 1 -0.182279 1 C s 2 0.172341 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.739746D-01 - MO Center= 5.7D-01, 9.6D-02, 7.2D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.423013 6 C s 45 -0.398980 10 C s - 26 0.170951 6 C s 25 -0.164222 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.171694D-01 - MO Center= 3.3D-01, 6.1D-02, 1.0D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.478259 2 C s 30 -0.283759 6 C s - 45 -0.241583 10 C s 6 -0.182578 1 C s - 43 -0.177576 10 C py 27 -0.171721 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.643683D-01 - MO Center= -4.6D-02, 3.2D-01, -7.1D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.182764 10 C py 49 0.156265 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.454125D-01 - MO Center= 1.8D-01, -7.2D-02, 1.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.201904 1 C py 42 -0.193880 10 C px - 12 -0.192039 2 C px 27 0.175464 6 C px - 30 0.158797 6 C s - - Vector 11 Occ=2.000000D+00 E=-4.330308D-01 - MO Center= -1.1D-01, -1.5D-01, 4.3D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.205776 6 C py 44 0.178687 10 C pz - 21 0.153131 4 H s 4 0.151005 1 C py - - Vector 12 Occ=2.000000D+00 E=-3.929054D-01 - MO Center= -8.5D-01, -3.3D-01, -1.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.318290 1 C pz 9 0.253553 1 C pz - 19 -0.212647 3 H s 20 -0.200987 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.736166D-01 - MO Center= -1.6D-01, -2.7D-01, 2.4D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.204061 1 C py 27 0.198848 6 C px - 3 0.190840 1 C px 21 -0.183086 4 H s - 22 -0.178954 4 H s 36 0.168107 8 H s - 8 -0.163913 1 C py 37 0.163429 8 H s - 42 -0.154148 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.564028D-01 - MO Center= -7.3D-02, 6.3D-01, -2.9D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.257921 10 C px 12 0.242352 2 C px - 46 -0.208831 10 C px 52 -0.199124 12 H s - 3 -0.197571 1 C px 51 -0.188261 12 H s - 27 -0.159538 6 C px 7 -0.155122 1 C px - 50 0.153178 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.238399D-01 - MO Center= 1.4D-01, 1.5D-01, 1.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.300172 2 C py 17 0.218742 2 C py - 44 0.216926 10 C pz 43 -0.213386 10 C py - 48 0.178499 10 C pz 47 -0.162384 10 C py - 4 -0.157777 1 C py 35 0.153753 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.257620D-01 - MO Center= 6.1D-01, -2.1D-01, 1.3D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.367584 6 C pz 29 0.334684 6 C pz - 18 0.330947 2 C pz 14 0.292730 2 C pz - 44 -0.172157 10 C pz 48 -0.170983 10 C pz - - Vector 17 Occ=0.000000D+00 E= 3.041939D-02 - MO Center= 4.1D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.629934 2 C pz 33 -0.586222 6 C pz - 20 0.446145 3 H s 39 0.369703 9 H s - 14 0.367274 2 C pz 29 -0.297557 6 C pz - 6 -0.211227 1 C s 9 0.172390 1 C pz - 32 -0.164458 6 C py 52 -0.159250 12 H s - - Vector 18 Occ=0.000000D+00 E= 1.084336D-01 - MO Center= -3.5D-01, 5.2D-01, -2.8D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.187035 10 C s 6 1.042948 1 C s - 39 -0.843019 9 H s 22 -0.706647 4 H s - 50 -0.706027 11 H s 20 -0.499910 3 H s - 30 0.476417 6 C s 37 -0.468834 8 H s - 52 -0.443206 12 H s 24 -0.432998 5 H s - - Vector 19 Occ=0.000000D+00 E= 1.507970D-01 - MO Center= 2.4D-01, 2.3D-01, 9.9D-03, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.940196 5 H s 52 0.884977 12 H s - 39 -0.734086 9 H s 6 -0.715739 1 C s - 37 0.669855 8 H s 46 -0.634568 10 C px - 30 -0.583968 6 C s 48 -0.492583 10 C pz - 50 -0.481457 11 H s 31 -0.450190 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.664511D-01 - MO Center= 3.3D-01, 4.2D-02, 8.3D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.039369 7 H s 50 0.827318 11 H s - 46 0.671144 10 C px 32 0.645051 6 C py - 39 -0.628122 9 H s 52 -0.616828 12 H s - 37 -0.546481 8 H s 48 -0.538756 10 C pz - 24 0.457559 5 H s 7 0.432537 1 C px - - Vector 21 Occ=0.000000D+00 E= 1.715856D-01 - MO Center= -3.1D-01, -1.5D-01, 1.3D-03, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.968877 4 H s 37 0.888138 8 H s - 8 -0.853502 1 C py 24 -0.783551 5 H s - 39 -0.761601 9 H s 45 0.684595 10 C s - 30 -0.589335 6 C s 47 -0.516747 10 C py - 20 -0.490224 3 H s 50 0.363915 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.793753D-01 - MO Center= -8.5D-01, -1.8D-01, -1.3D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.871454 1 C s 20 -1.069631 3 H s - 22 -0.997617 4 H s 45 -0.983501 10 C s - 30 -0.620538 6 C s 50 0.510221 11 H s - 52 0.500627 12 H s 24 -0.468942 5 H s - 35 0.466202 7 H s 39 0.465822 9 H s - - Vector 23 Occ=0.000000D+00 E= 2.008881D-01 - MO Center= 6.7D-01, 6.4D-01, 1.1D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.411355 10 C s 30 1.314319 6 C s - 52 1.067702 12 H s 35 -0.915158 7 H s - 50 0.882621 11 H s 37 -0.742437 8 H s - 48 -0.614728 10 C pz 17 0.470250 2 C py - 15 0.382663 2 C s 39 -0.374669 9 H s - - Vector 24 Occ=0.000000D+00 E= 2.092198D-01 - MO Center= -9.6D-01, -5.7D-01, -1.8D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.300332 3 H s 9 1.194468 1 C pz - 24 -0.941316 5 H s 30 -0.663224 6 C s - 39 -0.603532 9 H s 22 -0.599833 4 H s - 15 0.524494 2 C s 50 0.486629 11 H s - 48 -0.417270 10 C pz 18 -0.391536 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.345219D-01 - MO Center= -5.1D-02, -1.1D-03, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.975931 7 H s 50 -0.920219 11 H s - 22 0.882983 4 H s 24 -0.820321 5 H s - 46 -0.820398 10 C px 8 -0.775795 1 C py - 52 0.715317 12 H s 32 0.596711 6 C py - 37 -0.591788 8 H s 45 -0.587098 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.566170D-01 - MO Center= -4.2D-01, 3.8D-02, 2.1D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.752042 2 C s 6 -1.176821 1 C s - 7 -1.086760 1 C px 47 0.978958 10 C py - 45 -0.927355 10 C s 16 -0.681794 2 C px - 30 -0.667466 6 C s 52 -0.527203 12 H s - 46 0.495824 10 C px 8 -0.433680 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.377093D-01 - MO Center= 3.5D-01, 4.3D-02, 3.8D-02, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.809034 2 C py 32 -1.298958 6 C py - 47 1.304221 10 C py 45 -1.233312 10 C s - 37 1.200772 8 H s 16 1.189681 2 C px - 7 1.167284 1 C px 35 -1.027832 7 H s - 6 0.989874 1 C s 31 -0.575209 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.054940D-01 - MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.929232 6 C s 16 2.699062 2 C px - 31 2.364739 6 C px 15 2.285950 2 C s - 17 -1.321079 2 C py 32 -1.308090 6 C py - 8 0.866602 1 C py 46 -0.738386 10 C px - 6 0.566966 1 C s 52 0.548530 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.498353D-01 - MO Center= -5.2D-01, 2.6D-01, -8.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.615956 1 C py 47 -0.559603 10 C py - 4 -0.489985 1 C py 46 -0.455991 10 C px - 42 0.394183 10 C px 23 0.351518 5 H s - 27 -0.335231 6 C px 51 0.336435 12 H s - 15 -0.321119 2 C s 9 -0.314126 1 C pz - - - center of mass - -------------- - x = 0.02880104 y = -0.00589105 z = 0.13518329 - - moments of inertia (a.u.) - ------------------ - 195.351063123589 -13.898028908579 -6.991628817384 - -13.898028908579 222.626337904498 43.095828677233 - -6.991628817384 43.095828677233 369.376943056693 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.203534 -0.050028 -0.050028 -0.103479 - 1 0 1 0 0.014193 -0.030237 -0.030237 0.074667 - 1 0 0 1 -0.133623 -1.809700 -1.809700 3.485778 - - 2 2 0 0 -19.106356 -73.722637 -73.722637 128.338918 - 2 1 1 0 0.335167 -4.812229 -4.812229 9.959625 - 2 1 0 1 -0.307166 -1.981154 -1.981154 3.655142 - 2 0 2 0 -19.324588 -65.303540 -65.303540 111.282492 - 2 0 1 1 0.126073 13.262032 13.262032 -26.397992 - 2 0 0 2 -21.189918 -20.150553 -20.150553 19.111189 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.424145 -1.318060 0.304010 -0.002331 0.002770 -0.006215 - 2 C 0.160394 -0.063216 0.438741 -0.002629 0.007704 -0.015659 - 3 H -2.972292 -1.795414 -1.659444 -0.006172 -0.002606 -0.004118 - 4 H -3.919216 -0.073783 1.030287 -0.002791 0.002214 -0.003103 - 5 H -2.349913 -3.059194 1.392162 0.005756 0.005237 -0.002008 - 6 C 2.379837 -1.252680 0.575056 0.002608 0.001558 -0.016208 - 7 H 2.508629 -3.200779 1.148306 -0.004170 0.006708 0.003411 - 8 H 4.098978 -0.162327 0.224410 0.000321 0.007163 -0.005477 - 9 H 0.371315 1.421622 -2.407722 0.017471 -0.055940 0.025186 - 10 C 0.172666 2.565837 -0.634850 -0.004559 0.011941 0.004580 - 11 H -1.478565 3.717198 -0.064825 -0.003540 0.009065 0.019347 - 12 H 1.905079 3.636061 -0.275133 0.000036 0.004185 0.000264 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -156.32739057202451 - neb: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 748.9 - Time prior to 1st pass: 748.9 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214731 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.926D+05 #integrals = 8.814D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1147122 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3632350319 -2.76D+02 1.87D-04 7.87D-05 749.6 - d= 0,ls=0.0,diis 2 -156.3632515283 -1.65D-05 3.16D-05 8.11D-07 749.9 - d= 0,ls=0.0,diis 3 -156.3632516379 -1.10D-07 1.30D-05 7.55D-07 750.2 - d= 0,ls=0.0,diis 4 -156.3632517308 -9.29D-08 4.54D-06 5.51D-08 750.5 - d= 0,ls=0.0,diis 5 -156.3632517368 -5.94D-09 1.68D-06 1.09D-08 750.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3632517382 -1.48D-09 2.93D-07 1.33D-10 751.1 - d= 0,ls=0.0,diis 7 -156.3632517383 -2.15D-11 1.08D-07 1.11D-11 751.4 - - - Total DFT energy = -156.363251738252 - One electron energy = -445.786338866522 - Coulomb energy = 194.165767521374 - Exchange-Corr. energy = -24.596106305342 - Nuclear repulsion energy = 119.853425912238 - - Numeric. integr. density = 31.999984433610 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009955D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985143 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.078934D-01 - MO Center= 6.0D-02, 5.1D-02, 3.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.338897 2 C s 45 0.251942 10 C s - 6 0.222868 1 C s 30 0.187897 6 C s - 11 0.168812 2 C s 10 -0.161992 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.911100D-01 - MO Center= -7.4D-01, -1.1D-01, 2.9D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535548 1 C s 45 -0.355084 10 C s - 1 -0.175675 1 C s 2 0.166378 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.770634D-01 - MO Center= 4.9D-01, 1.4D-01, 2.7D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.411939 6 C s 45 -0.401939 10 C s - 26 0.168737 6 C s 25 -0.161080 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.170449D-01 - MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476561 2 C s 30 -0.285918 6 C s - 45 -0.200044 10 C s 6 -0.185609 1 C s - 27 -0.183728 6 C px 43 -0.156016 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.524813D-01 - MO Center= 3.5D-01, -1.5D-01, 1.4D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.250354 6 C py 34 -0.164103 7 H s - 3 -0.161983 1 C px 32 0.157540 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.437127D-01 - MO Center= 7.0D-02, -1.6D-02, 9.5D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.205251 1 C py 27 0.198655 6 C px - 42 -0.161328 10 C px 12 -0.160393 2 C px - 23 -0.153616 5 H s 43 -0.154138 10 C py - 51 -0.150391 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.350384D-01 - MO Center= -4.5D-01, 4.0D-01, -2.3D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.249890 10 C pz 38 -0.178371 9 H s - 48 0.178304 10 C pz 5 0.172249 1 C pz - 39 -0.159673 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.865285D-01 - MO Center= -9.3D-01, 3.1D-02, -2.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.309328 1 C pz 9 0.247148 1 C pz - 19 -0.207863 3 H s 20 -0.195668 3 H s - 44 -0.195656 10 C pz 48 -0.155623 10 C pz - 38 0.150408 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.719594D-01 - MO Center= -3.2D-01, -3.8D-01, 2.4D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.221036 1 C py 27 -0.203388 6 C px - 3 -0.189270 1 C px 8 0.178473 1 C py - 23 -0.174389 5 H s 21 0.167780 4 H s - 22 0.164733 4 H s 24 -0.161187 5 H s - 36 -0.154284 8 H s 37 -0.152577 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.615087D-01 - MO Center= 8.7D-02, 7.3D-01, -9.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.277506 10 C px 12 -0.236998 2 C px - 46 0.229022 10 C px 51 0.184891 12 H s - 52 0.184380 12 H s 3 0.172820 1 C px - 27 0.162381 6 C px 50 -0.160192 11 H s - 49 -0.152078 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.307104D-01 - MO Center= 1.9D-01, -5.1D-02, 8.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.278065 2 C py 43 -0.237296 10 C py - 17 0.191155 2 C py 47 -0.183180 10 C py - 4 -0.172010 1 C py 28 -0.167868 6 C py - 35 0.163802 7 H s 3 -0.157182 1 C px - 44 0.154205 10 C pz - - Vector 16 Occ=2.000000D+00 E=-2.381838D-01 - MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.366443 6 C pz 29 0.338808 6 C pz - 18 0.315506 2 C pz 14 0.298640 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.274065D-02 - MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606585 6 C pz 18 0.581875 2 C pz - 20 0.396600 3 H s 14 0.358287 2 C pz - 39 0.345771 9 H s 29 -0.317456 6 C pz - 17 0.179151 2 C py 32 -0.169017 6 C py - 6 -0.157642 1 C s 9 0.151094 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.171730D-01 - MO Center= -3.3D-01, 2.5D-01, -9.3D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.251112 1 C s 45 1.170399 10 C s - 22 -0.722060 4 H s 50 -0.652589 11 H s - 52 -0.630601 12 H s 24 -0.621671 5 H s - 39 -0.616131 9 H s 30 0.608571 6 C s - 20 -0.582472 3 H s 37 -0.569823 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.584920D-01 - MO Center= 7.5D-03, 5.1D-01, -3.0D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.921984 12 H s 46 -0.812743 10 C px - 37 0.701915 8 H s 50 -0.703052 11 H s - 22 -0.672377 4 H s 24 0.671238 5 H s - 39 -0.586948 9 H s 30 -0.511487 6 C s - 7 -0.497817 1 C px 8 0.466723 1 C py - - Vector 20 Occ=0.000000D+00 E= 1.688554D-01 - MO Center= 3.5D-01, -6.4D-01, 3.2D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.146689 7 H s 32 0.774015 6 C py - 24 0.744359 5 H s 37 -0.733542 8 H s - 8 0.663365 1 C py 50 0.449434 11 H s - 22 -0.413207 4 H s 6 0.365341 1 C s - 52 -0.353321 12 H s 17 0.320788 2 C py - - Vector 21 Occ=0.000000D+00 E= 1.800767D-01 - MO Center= -7.0D-03, -1.9D-01, -1.7D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.075860 6 C s 37 -0.851853 8 H s - 20 0.820172 3 H s 6 -0.737675 1 C s - 24 0.706619 5 H s 39 0.679123 9 H s - 50 -0.638820 11 H s 35 -0.564716 7 H s - 8 0.557698 1 C py 22 -0.481313 4 H s - - Vector 22 Occ=0.000000D+00 E= 1.836175D-01 - MO Center= -7.3D-01, 3.7D-01, -3.6D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.686272 1 C s 45 -1.629705 10 C s - 39 1.071518 9 H s 22 -0.879661 4 H s - 20 -0.724216 3 H s 52 0.689140 12 H s - 24 -0.672154 5 H s 50 0.522000 11 H s - 48 0.406982 10 C pz 7 -0.273769 1 C px - - Vector 23 Occ=0.000000D+00 E= 2.027648D-01 - MO Center= -1.1D-01, -2.6D-01, 1.3D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.330874 6 C s 20 -0.866730 3 H s - 9 -0.852964 1 C pz 35 -0.856325 7 H s - 45 -0.768046 10 C s 22 0.742122 4 H s - 37 -0.662456 8 H s 52 0.589415 12 H s - 50 0.534173 11 H s 24 0.493954 5 H s - - Vector 24 Occ=0.000000D+00 E= 2.081662D-01 - MO Center= -7.0D-01, 6.3D-01, -4.0D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.053736 11 H s 39 -1.013393 9 H s - 20 0.959959 3 H s 48 -0.895595 10 C pz - 9 0.821053 1 C pz 22 -0.624477 4 H s - 45 -0.567739 10 C s 52 0.524659 12 H s - 47 -0.441624 10 C py 24 -0.423450 5 H s - - Vector 25 Occ=0.000000D+00 E= 2.326601D-01 - MO Center= 5.2D-02, 5.2D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.955743 5 H s 52 -0.949860 12 H s - 46 0.847134 10 C px 35 -0.842289 7 H s - 8 0.796920 1 C py 22 -0.772354 4 H s - 50 0.738358 11 H s 15 -0.650201 2 C s - 37 0.641261 8 H s 45 0.585657 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.566672D-01 - MO Center= -3.5D-01, 8.4D-02, -5.7D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.804230 2 C s 6 -1.126231 1 C s - 7 -1.055737 1 C px 45 -1.020283 10 C s - 47 0.997176 10 C py 30 -0.739254 6 C s - 16 -0.637079 2 C px 52 -0.456287 12 H s - 46 0.451677 10 C px 8 -0.445581 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.436656D-01 - MO Center= 2.8D-01, 3.3D-02, 3.8D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.855330 2 C py 32 -1.300740 6 C py - 47 1.263942 10 C py 16 1.234072 2 C px - 7 1.223909 1 C px 37 1.180420 8 H s - 45 -1.170378 10 C s 35 -1.039744 7 H s - 6 1.024093 1 C s 31 -0.588609 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.189501D-01 - MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.932122 6 C s 16 2.723316 2 C px - 31 2.441867 6 C px 15 2.280921 2 C s - 17 -1.359001 2 C py 32 -1.319969 6 C py - 8 0.907024 1 C py 46 -0.767331 10 C px - 52 0.584671 12 H s 6 0.554918 1 C s - - Vector 29 Occ=0.000000D+00 E= 6.527061D-01 - MO Center= -4.5D-01, 1.6D-01, -4.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.580101 1 C py 46 -0.494136 10 C px - 4 -0.465899 1 C py 42 0.402447 10 C px - 47 -0.402507 10 C py 27 -0.380207 6 C px - 23 0.370645 5 H s 51 0.335545 12 H s - 7 -0.291466 1 C px 31 0.292515 6 C px - - - center of mass - -------------- - x = 0.01606994 y = 0.00934448 z = 0.10099550 - - moments of inertia (a.u.) - ------------------ - 201.094957316553 -13.782864592973 -9.488018161377 - -13.782864592973 225.532699019955 49.782812081695 - -9.488018161377 49.782812081695 369.956217693534 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.173434 0.232978 0.232978 -0.639389 - 1 0 1 0 0.038923 -0.375197 -0.375197 0.789318 - 1 0 0 1 -0.165803 -1.237980 -1.237980 2.310158 - - 2 2 0 0 -19.038426 -73.339596 -73.339596 127.640766 - 2 1 1 0 0.237943 -4.737264 -4.737264 9.712471 - 2 1 0 1 -0.174725 -2.684258 -2.684258 5.193790 - 2 0 2 0 -19.177726 -66.177276 -66.177276 113.176825 - 2 0 1 1 -0.270704 15.394946 15.394946 -31.060595 - 2 0 0 2 -20.885801 -21.341414 -21.341414 21.797027 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.416800 -1.331054 0.304651 -0.001820 0.001485 -0.002611 - 2 C 0.159793 -0.057960 0.352417 -0.000741 0.002258 0.003356 - 3 H -3.049391 -1.631615 -1.666369 -0.004139 -0.001236 -0.003500 - 4 H -3.870632 -0.148627 1.200790 -0.002540 0.001914 -0.002308 - 5 H -2.325272 -3.167940 1.235187 0.002885 0.002181 -0.001492 - 6 C 2.373130 -1.223480 0.638523 0.001033 0.002097 -0.004270 - 7 H 2.511285 -3.201083 1.149042 -0.002329 0.001209 -0.000243 - 8 H 4.101583 -0.164192 0.254200 0.000282 0.005666 -0.005720 - 9 H -0.075817 2.060526 -2.729260 0.005589 -0.020129 0.008732 - 10 C 0.143460 2.566868 -0.735570 0.000663 0.000877 0.002963 - 11 H -1.413838 3.730174 -0.020540 0.000752 0.001242 0.004950 - 12 H 1.925191 3.585835 -0.473020 0.000365 0.002436 0.000143 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -156.36325173825179 - neb: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 752.1 - Time prior to 1st pass: 752.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 215020 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.914D+05 #integrals = 8.791D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1146666 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3712609595 -2.76D+02 1.23D-04 3.58D-05 752.6 - d= 0,ls=0.0,diis 2 -156.3712694378 -8.48D-06 2.84D-05 7.77D-07 752.9 - d= 0,ls=0.0,diis 3 -156.3712694812 -4.33D-08 1.40D-05 8.73D-07 753.2 - d= 0,ls=0.0,diis 4 -156.3712695913 -1.10D-07 3.05D-06 2.65D-08 753.5 - d= 0,ls=0.0,diis 5 -156.3712695941 -2.84D-09 1.04D-06 5.96D-09 753.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3712695949 -7.93D-10 1.70D-07 5.66D-11 754.1 - d= 0,ls=0.0,diis 7 -156.3712695949 -8.58D-12 9.96D-08 7.21D-12 754.4 - - - Total DFT energy = -156.371269594911 - One electron energy = -444.890702192063 - Coulomb energy = 193.711937212975 - Exchange-Corr. energy = -24.588834772675 - Nuclear repulsion energy = 119.396330156851 - - Numeric. integr. density = 31.999982125345 - - Total iterative time = 2.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010131D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985101 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.040870D-01 - MO Center= 4.9D-02, 1.7D-02, 2.1D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.333313 2 C s 45 0.244085 10 C s - 6 0.233613 1 C s 30 0.197181 6 C s - 11 0.171149 2 C s 10 -0.162049 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.899960D-01 - MO Center= -6.7D-01, 6.5D-02, -7.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.507647 1 C s 45 -0.406147 10 C s - 1 -0.166452 1 C s 2 0.157564 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.783859D-01 - MO Center= 4.3D-01, 3.6D-02, 3.8D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.414022 6 C s 45 -0.361381 10 C s - 6 -0.211563 1 C s 26 0.171138 6 C s - 25 -0.162601 6 C s 12 0.157242 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.188040D-01 - MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468704 2 C s 30 -0.284237 6 C s - 45 -0.190844 10 C s 6 -0.185432 1 C s - 27 -0.184035 6 C px 43 -0.154343 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.520534D-01 - MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.249529 6 C py 3 -0.173455 1 C px - 34 -0.160430 7 H s 32 0.159630 6 C py - 13 0.152836 2 C py - - Vector 10 Occ=2.000000D+00 E=-4.431665D-01 - MO Center= 7.8D-02, -6.4D-02, 7.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.217075 1 C py 27 0.204806 6 C px - 12 -0.177156 2 C px 42 -0.170915 10 C px - 8 0.156409 1 C py 23 -0.155169 5 H s - - Vector 11 Occ=2.000000D+00 E=-4.313270D-01 - MO Center= -6.2D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.243383 10 C pz 5 0.218047 1 C pz - 48 0.178493 10 C pz 9 0.160032 1 C pz - 38 -0.157450 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.844346D-01 - MO Center= -8.9D-01, 3.1D-01, -2.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.283451 1 C pz 44 -0.241685 10 C pz - 9 0.226899 1 C pz 48 -0.193105 10 C pz - 19 -0.182545 3 H s 20 -0.168551 3 H s - 38 0.165156 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.702638D-01 - MO Center= -2.9D-01, -3.5D-01, 1.7D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.229909 1 C py 23 -0.192242 5 H s - 8 0.184948 1 C py 24 -0.180932 5 H s - 42 0.173533 10 C px 27 -0.172261 6 C px - 3 -0.158814 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.637965D-01 - MO Center= 8.5D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.259662 10 C px 12 0.240574 2 C px - 46 -0.216653 10 C px 3 -0.182107 1 C px - 27 -0.181880 6 C px 51 -0.162592 12 H s - 52 -0.157898 12 H s 16 0.151258 2 C px - - Vector 15 Occ=2.000000D+00 E=-3.335076D-01 - MO Center= 2.1D-01, -9.3D-02, 7.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.259399 2 C py 43 -0.242376 10 C py - 47 -0.187898 10 C py 3 -0.182953 1 C px - 17 0.178038 2 C py 4 -0.167122 1 C py - 28 -0.162509 6 C py 35 0.158058 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.410036D-01 - MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.364763 6 C pz 29 0.336711 6 C pz - 18 0.302942 2 C pz 14 0.294679 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.513613D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.611599 6 C pz 18 0.580917 2 C pz - 14 0.356740 2 C pz 20 0.330840 3 H s - 29 -0.325179 6 C pz 39 0.308823 9 H s - 22 -0.205857 4 H s 17 0.195937 2 C py - 50 -0.188375 11 H s 32 -0.185219 6 C py - - Vector 18 Occ=0.000000D+00 E= 1.185273D-01 - MO Center= -2.9D-01, 2.0D-01, -8.6D-02, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.254044 1 C s 45 1.197484 10 C s - 52 -0.676607 12 H s 22 -0.667613 4 H s - 24 -0.662232 5 H s 30 0.652023 6 C s - 50 -0.632170 11 H s 20 -0.612536 3 H s - 39 -0.602964 9 H s 37 -0.558613 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.576148D-01 - MO Center= -1.7D-01, 4.1D-01, -8.5D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.867981 12 H s 46 0.825175 10 C px - 22 0.690282 4 H s 24 -0.687359 5 H s - 50 0.689827 11 H s 39 0.624000 9 H s - 37 -0.612329 8 H s 20 0.539105 3 H s - 8 -0.519272 1 C py 7 0.496332 1 C px - - Vector 20 Occ=0.000000D+00 E= 1.670843D-01 - MO Center= 4.2D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.060104 7 H s 37 -0.854029 8 H s - 32 0.748455 6 C py 24 0.674818 5 H s - 8 0.639279 1 C py 6 0.479775 1 C s - 45 -0.458666 10 C s 22 -0.423231 4 H s - 50 0.391372 11 H s 52 -0.389119 12 H s - - Vector 21 Occ=0.000000D+00 E= 1.833545D-01 - MO Center= -7.7D-01, 2.2D-01, -2.5D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.730096 1 C s 45 -1.566923 10 C s - 24 -0.883617 5 H s 39 0.834025 9 H s - 20 -0.827357 3 H s 50 0.723131 11 H s - 22 -0.686871 4 H s 52 0.677437 12 H s - 47 -0.287767 10 C py 7 -0.251719 1 C px - - Vector 22 Occ=0.000000D+00 E= 1.878644D-01 - MO Center= 3.0D-01, -3.0D-02, -1.8D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.286396 6 C s 37 -0.827690 8 H s - 39 0.826545 9 H s 45 -0.787079 10 C s - 35 -0.774152 7 H s 48 0.578848 10 C pz - 52 0.579068 12 H s 20 0.566888 3 H s - 22 -0.563678 4 H s 24 0.521400 5 H s - - Vector 23 Occ=0.000000D+00 E= 2.001295D-01 - MO Center= -3.5D-01, -2.3D-01, 1.4D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.208327 6 C s 9 -0.918347 1 C pz - 20 -0.897167 3 H s 22 0.877899 4 H s - 35 -0.765190 7 H s 37 -0.600167 8 H s - 45 -0.599487 10 C s 50 0.573731 11 H s - 48 -0.530070 10 C pz 52 0.476030 12 H s - - Vector 24 Occ=0.000000D+00 E= 2.054808D-01 - MO Center= -8.0D-01, 7.6D-01, -3.7D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -1.121721 11 H s 39 1.055311 9 H s - 48 0.959271 10 C pz 20 -0.886421 3 H s - 22 0.787249 4 H s 9 -0.756594 1 C pz - 47 0.416802 10 C py 45 0.322070 10 C s - 30 -0.304436 6 C s 52 -0.294745 12 H s - - Vector 25 Occ=0.000000D+00 E= 2.343769D-01 - MO Center= 1.6D-01, 4.1D-02, 1.1D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.046168 12 H s 24 1.008946 5 H s - 46 0.868089 10 C px 35 -0.761940 7 H s - 8 0.748947 1 C py 37 0.711581 8 H s - 22 -0.622649 4 H s 50 0.563379 11 H s - 32 -0.509171 6 C py 45 0.509648 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.513935D-01 - MO Center= -3.4D-01, 1.1D-01, -7.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.822767 2 C s 6 -1.112747 1 C s - 45 -1.030609 10 C s 7 -0.994321 1 C px - 47 0.995195 10 C py 30 -0.731225 6 C s - 16 -0.631862 2 C px 8 -0.516271 1 C py - 46 0.341789 10 C px 52 -0.308272 12 H s - - Vector 27 Occ=0.000000D+00 E= 3.445736D-01 - MO Center= 2.3D-01, -2.1D-02, 3.8D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.904915 2 C py 32 -1.280396 6 C py - 7 1.269029 1 C px 47 1.243779 10 C py - 16 1.222948 2 C px 37 1.144635 8 H s - 45 -1.143272 10 C s 6 1.074537 1 C s - 35 -1.075390 7 H s 31 -0.655162 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.303955D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.890305 6 C s 16 2.684105 2 C px - 31 2.478780 6 C px 15 2.299835 2 C s - 17 -1.382392 2 C py 32 -1.312487 6 C py - 8 0.915739 1 C py 46 -0.791815 10 C px - 52 0.627570 12 H s 18 0.620306 2 C pz - - Vector 29 Occ=0.000000D+00 E= 6.507251D-01 - MO Center= -4.6D-01, 2.1D-01, -9.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.615265 1 C py 46 -0.571927 10 C px - 4 -0.484004 1 C py 42 0.441644 10 C px - 23 0.371971 5 H s 51 0.348697 12 H s - 27 -0.340201 6 C px 47 -0.334113 10 C py - 43 0.271510 10 C py 15 -0.260397 2 C s - - - center of mass - -------------- - x = 0.01718620 y = 0.01168018 z = 0.04388861 - - moments of inertia (a.u.) - ------------------ - 207.775373425477 -12.967453614070 -11.264938910788 - -12.967453614070 225.269915626371 54.127192061006 - -11.264938910788 54.127192061006 372.158794314294 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.172201 0.247600 0.247600 -0.667401 - 1 0 1 0 0.061563 -0.452585 -0.452585 0.966733 - 1 0 0 1 -0.113213 -0.425926 -0.425926 0.738640 - - 2 2 0 0 -19.016146 -72.614915 -72.614915 126.213685 - 2 1 1 0 0.183089 -4.476770 -4.476770 9.136630 - 2 1 0 1 -0.016509 -3.262285 -3.262285 6.508062 - 2 0 2 0 -19.124675 -67.730866 -67.730866 116.337057 - 2 0 1 1 -0.460828 16.785172 16.785172 -34.031172 - 2 0 0 2 -20.777280 -21.964163 -21.964163 23.151045 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.385867 -1.362141 0.279290 -0.001269 0.000621 -0.000701 - 2 C 0.176475 -0.067510 0.194660 -0.000076 0.000863 0.003532 - 3 H -3.171676 -1.520683 -1.644600 -0.001882 -0.000468 -0.001789 - 4 H -3.749141 -0.256883 1.390634 -0.001733 0.001113 -0.000791 - 5 H -2.234997 -3.263411 1.073514 0.000937 0.000342 -0.000815 - 6 C 2.372017 -1.220898 0.641846 0.000919 0.000903 -0.000533 - 7 H 2.473816 -3.188484 1.212869 -0.001116 -0.000388 -0.000806 - 8 H 4.138266 -0.204041 0.355620 0.000377 0.003241 -0.003149 - 9 H -0.449768 2.425076 -2.817714 0.001108 -0.007362 0.001509 - 10 C 0.112213 2.596884 -0.827526 0.001115 -0.000662 0.002210 - 11 H -1.281800 3.769272 0.160657 0.000644 0.000241 0.000805 - 12 H 1.958871 3.527883 -0.721964 0.000975 0.001555 0.000526 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -156.37126959491081 - neb: sum0,sum0_old= 7.8913590382603496E-002 9.9456452991100799E-002 1 T 0.10000000000000002 - - neb: Path Energy # 2 - ---------------------------- - neb: 1 -156.37324321788495 - neb: 2 -156.37130121976452 - neb: 3 -156.36339873679378 - neb: 4 -156.32908799798841 - neb: 5 -156.23275806989506 - neb: 6 -156.23048191880542 - neb: 7 -156.32739057202451 - neb: 8 -156.36325173825179 - neb: 9 -156.37126959491081 - neb: 10 -156.37318706516635 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 12 - energy= -156.37324321788495 -C -1.300280 -0.634751 0.116911 -C 0.005174 0.129343 0.001902 -H -1.454897 -1.265552 -0.768832 -H -2.152852 0.043728 0.214701 -H -1.280033 -1.299489 0.991016 -C 1.245583 -0.732863 -0.136895 -H 1.348056 -1.399920 0.729643 -H 2.149766 -0.122068 -0.215375 -H 1.173544 -1.367715 -1.030273 -C 0.058497 1.462640 0.021371 -H -0.837380 2.067801 0.121336 -H 0.999949 1.996997 -0.061952 - 12 - energy= -156.37130121976452 -C -1.297043 -0.657999 0.142895 -C -0.005878 0.134713 0.082274 -H -1.453438 -1.196032 -0.806053 -H -2.153690 -0.001434 0.310943 -H -1.257907 -1.419288 0.933893 -C 1.230260 -0.708803 -0.107033 -H 1.298550 -1.510554 0.638005 -H 2.148327 -0.114059 -0.069974 -H 1.136866 -1.161667 -1.102263 -C 0.059263 1.464205 0.018240 -H -0.826838 2.087874 0.060504 -H 1.021796 1.950644 -0.124182 - 12 - energy= -156.36339873679378 -C -1.294926 -0.677036 0.160219 -C -0.017718 0.143509 0.163249 -H -1.470734 -1.114351 -0.840375 -H -2.148544 -0.047642 0.411352 -H -1.230670 -1.524792 0.855976 -C 1.219109 -0.676942 -0.070022 -H 1.258515 -1.584367 0.543771 -H 2.147954 -0.114699 0.062642 -H 1.073549 -0.888938 -1.132166 -C 0.058720 1.464748 0.016666 -H -0.817914 2.099219 0.025148 -H 1.036734 1.911594 -0.167433 - 12 - energy= -156.32908799798841 -C -1.290096 -0.686017 0.159359 -C -0.024486 0.156435 0.205041 -H -1.523743 -1.035855 -0.865999 -H -2.117991 -0.073518 0.507544 -H -1.195835 -1.591023 0.775668 -C 1.222659 -0.648134 -0.032872 -H 1.242765 -1.614246 0.508746 -H 2.154809 -0.109438 0.162533 -H 0.898056 -0.485309 -1.089047 -C 0.053133 1.468796 -0.019122 -H -0.818714 2.097768 0.025071 -H 1.039748 1.908406 -0.186194 - 12 - energy= -156.23275806989506 -C -1.290254 -0.689624 0.155901 -C 0.011215 0.114499 0.142624 -H -1.582014 -1.017722 -0.854871 -H -2.083150 -0.052843 0.547105 -H -1.196957 -1.590379 0.773997 -C 1.254634 -0.677114 0.062389 -H 1.264604 -1.655334 0.579378 -H 2.178231 -0.108183 0.158866 -H 0.594325 -0.092635 -1.078493 -C 0.052616 1.459572 -0.110823 -H -0.821561 2.062838 0.031565 -H 1.033414 1.927991 -0.180576 - 12 - energy= -156.23048191880542 -C -1.286002 -0.696856 0.156958 -C 0.074137 0.004828 0.155453 -H -1.588853 -1.005356 -0.856155 -H -2.073673 -0.040322 0.544184 -H -1.213214 -1.591191 0.775391 -C 1.262395 -0.679402 0.212483 -H 1.295858 -1.677342 0.604612 -H 2.179052 -0.097146 0.127582 -H 0.367257 0.306747 -1.136796 -C 0.068794 1.421771 -0.251428 -H -0.817589 2.020364 0.019129 -H 1.019380 1.941661 -0.152112 - 12 - energy= -156.32739057202451 -C -1.282802 -0.697487 0.160875 -C 0.084877 -0.033452 0.232171 -H -1.572868 -0.950092 -0.878140 -H -2.073959 -0.039045 0.545204 -H -1.243520 -1.618855 0.736700 -C 1.259355 -0.662890 0.304306 -H 1.327509 -1.693779 0.607657 -H 2.169085 -0.085900 0.118752 -H 0.196491 0.752289 -1.274111 -C 0.091371 1.357782 -0.335948 -H -0.782423 1.967056 -0.034304 -H 1.008124 1.924120 -0.145594 - 12 - energy= -156.36325173825179 -C -1.278915 -0.704363 0.161214 -C 0.084559 -0.030671 0.186491 -H -1.613668 -0.863413 -0.881804 -H -2.048250 -0.078650 0.635431 -H -1.230481 -1.676401 0.653633 -C 1.255806 -0.647438 0.337892 -H 1.328914 -1.693939 0.608046 -H 2.170463 -0.086887 0.134517 -H -0.040120 1.090383 -1.444262 -C 0.075916 1.358327 -0.389247 -H -0.748171 1.973922 -0.010869 -H 1.018767 1.897541 -0.250312 - 12 - energy= -156.37126959491081 -C -1.262546 -0.720814 0.147794 -C 0.093387 -0.035725 0.103010 -H -1.678378 -0.804710 -0.870285 -H -1.983959 -0.135937 0.735891 -H -1.182709 -1.726922 0.568079 -C 1.255217 -0.646071 0.339650 -H 1.309087 -1.687272 0.641822 -H 2.189875 -0.107974 0.188186 -H -0.238007 1.283295 -1.491070 -C 0.059381 1.374211 -0.437908 -H -0.678299 1.994612 0.085016 -H 1.036589 1.866874 -0.382047 - 12 - energy= -156.37318706516635 -C -1.243162 -0.741046 0.129202 -C 0.103882 -0.041990 0.021709 -H -1.744537 -0.764197 -0.850658 -H -1.902981 -0.197267 0.822613 -H -1.133470 -1.770882 0.487565 -C 1.252389 -0.644960 0.342810 -H 1.276601 -1.672745 0.698321 -H 2.209763 -0.132513 0.261731 -H -0.401488 1.431839 -1.480581 -C 0.050010 1.392581 -0.477357 -H -0.574854 2.007810 0.188115 -H 1.051000 1.838961 -0.526409 - - neb: imax,Gmax= 98 0.13382719897490380 - - NEB Method - algorithm = 0 - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 12 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+01 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 2 -156.323437 -156.232758 -156.373243 -156.230482 1.33827 0.00780 0.00188 0.07670 11134.8 - - - neb: iteration # 3 3 - neb: using fixed point - neb: ||,= 6.0721221709475415E-002 0.15567678280163816 - neb: running internal beads - neb: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 755.1 - Time prior to 1st pass: 755.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214931 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.915D+05 #integrals = 8.761D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 916941 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3712522857 -2.76D+02 7.53D-05 1.35D-05 755.7 - d= 0,ls=0.0,diis 2 -156.3712556506 -3.36D-06 1.13D-05 1.06D-07 756.0 - d= 0,ls=0.0,diis 3 -156.3712556810 -3.04D-08 3.70D-06 4.12D-08 756.3 - d= 0,ls=0.0,diis 4 -156.3712556856 -4.58D-09 1.36D-06 6.62D-09 756.6 - d= 0,ls=0.0,diis 5 -156.3712556864 -8.37D-10 3.70D-07 5.97D-10 756.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3712556865 -7.69D-11 8.23D-08 1.35D-11 757.2 - d= 0,ls=0.0,diis 7 -156.3712556865 -2.79D-12 1.73D-08 1.83D-13 757.5 - - - Total DFT energy = -156.371255686507 - One electron energy = -445.196005783909 - Coulomb energy = 193.867218113456 - Exchange-Corr. energy = -24.594489822489 - Nuclear repulsion energy = 119.552021806435 - - Numeric. integr. density = 31.999982732133 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010086D+01 - MO Center= 5.9D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985101 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.049213D-01 - MO Center= 2.3D-02, 5.0D-02, 2.2D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.333057 2 C s 30 0.243479 6 C s - 6 0.234462 1 C s 45 0.196192 10 C s - 11 0.171240 2 C s 10 -0.162168 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.903470D-01 - MO Center= -2.9D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.507000 1 C s 30 -0.406993 6 C s - 1 -0.166211 1 C s 2 0.157290 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.787189D-01 - MO Center= 2.4D-01, 3.7D-01, -6.5D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.414293 10 C s 30 -0.360544 6 C s - 6 -0.211069 1 C s 13 0.196540 2 C py - 41 0.171383 10 C s 40 -0.162857 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.189257D-01 - MO Center= 2.1D-02, 4.5D-01, 1.6D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468869 2 C s 45 -0.283414 10 C s - 43 -0.209108 10 C py 30 -0.190964 6 C s - 6 -0.186918 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.525239D-01 - MO Center= 1.8D-02, 4.8D-01, 3.2D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.271774 10 C px 12 0.205462 2 C px - 28 0.183395 6 C py 46 0.175693 10 C px - 49 -0.159543 11 H s 4 -0.155926 1 C py - - Vector 10 Occ=2.000000D+00 E=-4.436740D-01 - MO Center= -3.9D-02, 1.3D-01, 5.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.227314 2 C py 43 -0.210975 10 C py - 27 0.206570 6 C px 3 -0.184240 1 C px - 21 0.155640 4 H s 17 0.152721 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.316952D-01 - MO Center= 4.2D-02, -7.6D-01, -5.2D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.258842 6 C pz 5 0.237792 1 C pz - 33 0.189826 6 C pz 9 0.174344 1 C pz - 14 0.158536 2 C pz 38 -0.156592 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.844009D-01 - MO Center= -1.7D-01, -9.5D-01, -8.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.291356 1 C pz 29 -0.263700 6 C pz - 9 0.233395 1 C pz 33 -0.211635 6 C pz - 19 -0.182961 3 H s 20 -0.168660 3 H s - 38 0.165815 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.703174D-01 - MO Center= -4.6D-01, -1.5D-02, 1.2D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.264534 1 C py 8 0.209139 1 C py - 42 0.197607 10 C px 21 0.190868 4 H s - 22 0.179154 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.641614D-01 - MO Center= 5.2D-01, -2.1D-01, 2.0D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -0.275152 6 C py 13 0.261127 2 C py - 43 -0.236558 10 C py 32 -0.222333 6 C py - 17 0.164581 2 C py 36 -0.161353 8 H s - 37 -0.156068 8 H s 4 -0.153562 1 C py - - Vector 15 Occ=2.000000D+00 E=-3.336778D-01 - MO Center= 7.0D-03, 2.5D-01, 2.7D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.294624 2 C px 3 -0.240885 1 C px - 27 -0.232469 6 C px 16 0.203377 2 C px - 7 -0.194074 1 C px 31 -0.183856 6 C px - 42 -0.179539 10 C px 50 0.156780 11 H s - 46 -0.152880 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.409703D-01 - MO Center= 2.5D-02, 6.4D-01, 3.1D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.375883 10 C pz 44 0.347971 10 C pz - 18 0.312942 2 C pz 14 0.308926 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.530282D-02 - MO Center= 2.6D-03, 5.6D-01, 3.0D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.634873 10 C pz 18 0.614952 2 C pz - 14 0.373296 2 C pz 44 -0.339374 10 C pz - 20 0.333485 3 H s 39 0.311414 9 H s - 24 -0.205246 5 H s 35 -0.189936 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.186306D-01 - MO Center= 1.7D-02, -3.5D-01, 5.9D-03, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.252685 1 C s 30 1.199019 6 C s - 37 -0.675755 8 H s 24 -0.669635 5 H s - 22 -0.660012 4 H s 45 0.651167 10 C s - 35 -0.634622 7 H s 20 -0.612594 3 H s - 39 -0.604287 9 H s 52 -0.557578 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.578013D-01 - MO Center= 2.6D-01, -3.4D-01, 4.0D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.868399 8 H s 8 -0.724174 1 C py - 32 -0.722274 6 C py 35 -0.699016 7 H s - 22 0.688583 4 H s 24 -0.686151 5 H s - 39 -0.619749 9 H s 52 0.618826 12 H s - 20 -0.536602 3 H s 45 -0.456478 10 C s - - Vector 20 Occ=0.000000D+00 E= 1.676709D-01 - MO Center= -2.9D-01, 7.0D-01, 7.5D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.067459 11 H s 52 -0.854521 12 H s - 46 0.824161 10 C px 22 0.683328 4 H s - 7 0.636967 1 C px 31 0.478621 6 C px - 6 0.468936 1 C s 30 -0.452374 6 C s - 24 -0.431795 5 H s 37 -0.393507 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.837869D-01 - MO Center= -2.1D-01, -8.0D-01, -8.1D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.742389 1 C s 30 -1.561286 6 C s - 22 -0.888139 4 H s 20 -0.847319 3 H s - 39 0.815948 9 H s 35 0.736943 7 H s - 24 -0.676771 5 H s 37 0.667807 8 H s - 7 -0.324833 1 C px 16 0.295737 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.881810D-01 - MO Center= 1.4D-01, 1.7D-01, -2.2D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.251082 10 C s 39 0.856918 9 H s - 30 -0.801885 6 C s 52 -0.799308 12 H s - 50 -0.762474 11 H s 33 0.678575 6 C pz - 24 -0.603753 5 H s 37 0.578648 8 H s - 9 0.571587 1 C pz 20 0.574262 3 H s - - Vector 23 Occ=0.000000D+00 E= 2.008659D-01 - MO Center= -3.8D-01, -7.2D-02, 1.2D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.255015 10 C s 9 -0.918771 1 C pz - 20 -0.879258 3 H s 24 0.854720 5 H s - 50 -0.783746 11 H s 52 -0.632630 12 H s - 30 -0.613030 6 C s 35 0.561236 7 H s - 33 -0.539832 6 C pz 37 0.493232 8 H s - - Vector 24 Occ=0.000000D+00 E= 2.057472D-01 - MO Center= 2.5D-01, -1.1D+00, -8.2D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 -1.113076 7 H s 39 1.058325 9 H s - 33 1.036427 6 C pz 20 -0.892352 3 H s - 9 -0.798051 1 C pz 24 0.794530 5 H s - 30 0.320233 6 C s 37 -0.299015 8 H s - 45 -0.296425 10 C s 29 0.267458 6 C pz - - Vector 25 Occ=0.000000D+00 E= 2.351276D-01 - MO Center= 1.0D-01, 1.6D-01, 1.0D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -1.056084 8 H s 22 1.008410 4 H s - 32 0.925738 6 C py 8 -0.800966 1 C py - 50 -0.759796 11 H s 52 0.725092 12 H s - 46 -0.634386 10 C px 24 -0.624657 5 H s - 35 0.571602 7 H s 30 0.502446 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.528058D-01 - MO Center= -8.6D-02, -3.4D-01, 2.2D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.847652 2 C s 6 -1.136481 1 C s - 31 1.047900 6 C px 30 -1.042388 6 C s - 7 -0.976950 1 C px 45 -0.726021 10 C s - 17 -0.702452 2 C py 8 -0.561928 1 C py - 47 0.376203 10 C py 52 0.294200 12 H s - - Vector 27 Occ=0.000000D+00 E= 3.454383D-01 - MO Center= 8.2D-02, 2.2D-01, 6.6D-03, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.329781 2 C px 46 -1.472487 10 C px - 30 -1.148974 6 C s 52 1.144774 12 H s - 6 1.090071 1 C s 50 -1.076236 11 H s - 32 -0.984926 6 C py 31 0.951774 6 C px - 8 0.942620 1 C py 7 0.925025 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.305694D-01 - MO Center= 4.7D-02, 1.2D+00, 2.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.091130 2 C py 45 -2.902351 10 C s - 47 2.843374 10 C py 15 2.301350 2 C s - 7 0.879618 1 C px 31 -0.862700 6 C px - 37 0.628116 8 H s 22 0.603312 4 H s - 6 0.500768 1 C s 50 -0.414147 11 H s - - Vector 29 Occ=0.000000D+00 E= 6.512493D-01 - MO Center= -6.2D-02, -5.0D-01, 2.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.581156 6 C px 8 0.511450 1 C py - 27 -0.465684 6 C px 7 -0.450645 1 C px - 3 0.397353 1 C px 21 -0.372425 4 H s - 43 0.363389 10 C py 36 -0.349501 8 H s - 4 -0.328921 1 C py 32 0.313191 6 C py - - - center of mass - -------------- - x = -0.00860929 y = 0.04752730 z = 0.05049525 - - moments of inertia (a.u.) - ------------------ - 200.805217556004 -3.902211815841 18.682638041144 - -3.902211815841 213.903176706747 -0.111111869835 - 18.682638041144 -0.111111869835 388.131851519292 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.023205 0.149885 0.149885 -0.322976 - 1 0 1 0 -0.201405 -0.127475 -0.127475 0.053544 - 1 0 0 1 -0.074207 -0.669378 -0.669378 1.264550 - - 2 2 0 0 -18.868451 -75.223904 -75.223904 131.579357 - 2 1 1 0 0.053190 -1.182822 -1.182822 2.418834 - 2 1 0 1 -0.163416 5.857945 5.857945 -11.879305 - 2 0 2 0 -19.196180 -70.020521 -70.020521 120.844862 - 2 0 1 1 -0.157131 0.001068 0.001068 -0.159267 - 2 0 0 2 -20.865729 -16.682358 -16.682358 12.498988 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.451130 -1.243973 0.271141 0.000521 -0.001075 -0.000416 - 2 C -0.011564 0.254697 0.157489 0.000005 0.000429 0.003393 - 3 H -2.746488 -2.256800 -1.524261 -0.000675 -0.001388 -0.001116 - 4 H -4.070415 -0.004642 0.591772 0.001602 0.000356 -0.000856 - 5 H -2.376283 -2.686009 1.762569 0.000336 -0.001891 -0.000688 - 6 C 2.324600 -1.339201 -0.201642 -0.000877 0.002123 0.001771 - 7 H 2.451838 -2.858706 1.201731 0.000512 0.000416 0.000572 - 8 H 4.059389 -0.215311 -0.126769 0.000835 -0.000013 0.000624 - 9 H 2.148631 -2.188143 -2.085452 -0.005612 0.004996 0.000126 - 10 C 0.111695 2.766999 0.034467 0.000920 -0.000048 -0.000366 - 11 H -1.562042 3.946696 0.112429 -0.000190 -0.001331 -0.000823 - 12 H 1.930791 3.685328 -0.236195 0.002624 -0.002576 -0.002219 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.31 | - ---------------------------------------- - | WALL | 0.00 | 0.36 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -156.37125568650652 - neb: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 760.6 - Time prior to 1st pass: 760.6 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214718 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.779D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1145065 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3629194380 -2.76D+02 1.63D-04 6.00D-05 762.6 - d= 0,ls=0.0,diis 2 -156.3629322450 -1.28D-05 3.00D-05 6.64D-07 763.0 - d= 0,ls=0.0,diis 3 -156.3629323096 -6.47D-08 1.37D-05 7.68D-07 763.3 - d= 0,ls=0.0,diis 4 -156.3629324067 -9.71D-08 3.89D-06 4.20D-08 763.6 - d= 0,ls=0.0,diis 5 -156.3629324111 -4.38D-09 1.45D-06 9.39D-09 763.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3629324123 -1.24D-09 2.33D-07 6.72D-11 764.2 - d= 0,ls=0.0,diis 7 -156.3629324123 -1.24D-11 7.68D-08 4.62D-12 764.6 - - - Total DFT energy = -156.362932412314 - One electron energy = -446.060347188654 - Coulomb energy = 194.305443620822 - Exchange-Corr. energy = -24.601562108323 - Nuclear repulsion energy = 119.993533263841 - - Numeric. integr. density = 31.999984338178 - - Total iterative time = 4.0s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009900D+01 - MO Center= 5.8D-02, 1.5D+00, 1.6D-02, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985152 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.086739D-01 - MO Center= 5.6D-02, 4.6D-02, 4.0D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.338892 2 C s 30 0.251725 6 C s - 6 0.223311 1 C s 45 0.186861 10 C s - 11 0.168798 2 C s 10 -0.162079 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.915252D-01 - MO Center= -4.8D-01, -5.5D-01, 7.3D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.534646 1 C s 30 -0.357070 6 C s - 1 -0.175328 1 C s 2 0.165990 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.773332D-01 - MO Center= 3.6D-01, 3.7D-01, -2.5D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.412522 10 C s 30 0.399851 6 C s - 13 -0.194074 2 C py 41 -0.169078 10 C s - 40 0.161441 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.171326D-01 - MO Center= 3.9D-02, 4.2D-01, 3.5D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476857 2 C s 45 -0.285283 10 C s - 43 -0.203281 10 C py 30 -0.200197 6 C s - 6 -0.186854 1 C s 27 -0.150357 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.528720D-01 - MO Center= 3.0D-02, 4.0D-01, 6.3D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.259382 10 C px 12 0.194095 2 C px - 28 0.185167 6 C py 46 0.167810 10 C px - 49 -0.162664 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.441376D-01 - MO Center= -7.2D-03, 1.1D-01, 8.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.214858 2 C py 27 0.209612 6 C px - 43 -0.201409 10 C py 3 -0.174955 1 C px - 21 0.153972 4 H s 36 0.150324 8 H s - - Vector 11 Occ=2.000000D+00 E=-4.355085D-01 - MO Center= 1.1D-01, -6.1D-01, -7.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.262265 6 C pz 5 0.204524 1 C pz - 33 0.187715 6 C pz 38 -0.178325 9 H s - 39 -0.159460 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.868577D-01 - MO Center= -4.4D-01, -8.3D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.306511 1 C pz 9 0.244982 1 C pz - 29 -0.224052 6 C pz 19 -0.208139 3 H s - 20 -0.195622 3 H s 33 -0.180184 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.719736D-01 - MO Center= -5.2D-01, -1.0D-02, 1.9D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.279010 1 C py 8 0.219948 1 C py - 42 0.200562 10 C px 21 0.172663 4 H s - 23 -0.169471 5 H s 24 -0.166171 5 H s - 22 0.159210 4 H s 51 0.154870 12 H s - 52 0.152827 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.616239D-01 - MO Center= 6.6D-01, -2.9D-01, 7.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.270336 6 C py 13 -0.237619 2 C py - 32 0.217695 6 C py 43 0.210523 10 C py - 36 0.184791 8 H s 37 0.184008 8 H s - 35 -0.159305 7 H s 34 -0.151084 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.308205D-01 - MO Center= 3.3D-02, 2.1D-01, 4.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.293041 2 C px 3 -0.228099 1 C px - 27 -0.222717 6 C px 16 0.205349 2 C px - 7 -0.187458 1 C px 31 -0.175702 6 C px - 42 -0.169833 10 C px 50 0.162953 11 H s - - Vector 16 Occ=2.000000D+00 E=-2.380187D-01 - MO Center= 2.9D-02, 6.7D-01, 5.0D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.371473 10 C pz 44 0.345059 10 C pz - 18 0.318035 2 C pz 14 0.308061 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.299568D-02 - MO Center= -3.0D-02, 5.6D-01, 4.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.620559 10 C pz 18 0.615690 2 C pz - 20 0.399885 3 H s 14 0.371301 2 C pz - 39 0.347779 9 H s 44 -0.328828 10 C pz - 6 -0.157092 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.173076D-01 - MO Center= 4.1D-02, -4.1D-01, 1.4D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.249899 1 C s 30 1.172194 6 C s - 24 -0.724998 5 H s 35 -0.654590 7 H s - 37 -0.628769 8 H s 22 -0.619114 4 H s - 39 -0.619122 9 H s 45 0.607343 10 C s - 20 -0.581707 3 H s 52 -0.569134 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.587163D-01 - MO Center= 4.3D-01, -2.3D-01, 9.4D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.924345 8 H s 35 -0.713432 7 H s - 52 0.704000 12 H s 8 -0.697526 1 C py - 32 -0.699744 6 C py 22 0.676039 4 H s - 24 -0.667100 5 H s 39 -0.581513 9 H s - 45 -0.512111 10 C s 31 -0.485193 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.694112D-01 - MO Center= -4.1D-01, 7.0D-01, 1.2D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.150177 11 H s 46 0.798397 10 C px - 22 0.753975 4 H s 52 -0.737483 12 H s - 7 0.681307 1 C px 35 0.444974 7 H s - 24 -0.417148 5 H s 31 0.417428 6 C px - 16 0.363471 2 C px 37 -0.355443 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.801758D-01 - MO Center= -1.8D-01, 4.0D-02, -2.1D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.060936 10 C s 20 0.843510 3 H s - 52 -0.838585 12 H s 6 -0.763146 1 C s - 22 0.709792 4 H s 39 0.676614 9 H s - 35 -0.650825 7 H s 33 0.607024 6 C pz - 9 0.596306 1 C pz 50 -0.563556 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.840655D-01 - MO Center= -2.4D-02, -8.7D-01, -1.6D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.681821 1 C s 30 -1.641519 6 C s - 39 1.079916 9 H s 24 -0.900641 5 H s - 20 -0.712750 3 H s 37 0.691291 8 H s - 22 -0.654134 4 H s 35 0.516842 7 H s - 33 0.383531 6 C pz 16 0.316198 2 C px - - Vector 23 Occ=0.000000D+00 E= 2.035261D-01 - MO Center= -2.2D-01, 1.3D-01, 8.3D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.359656 10 C s 50 -0.872509 11 H s - 9 -0.840872 1 C pz 20 -0.826283 3 H s - 30 -0.794671 6 C s 24 0.707605 5 H s - 52 -0.682800 12 H s 37 0.620038 8 H s - 35 0.562626 7 H s 33 -0.524484 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.084025D-01 - MO Center= 1.3D-01, -9.7D-01, -1.6D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.020709 7 H s 39 -1.005951 9 H s - 20 0.999029 3 H s 33 -0.962307 6 C pz - 9 0.846888 1 C pz 24 -0.642015 5 H s - 30 -0.546417 6 C s 37 0.513738 8 H s - 22 -0.448145 4 H s 15 0.327664 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.334218D-01 - MO Center= 3.5D-02, 8.2D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.956880 4 H s 37 -0.955672 8 H s - 32 0.948613 6 C py 50 -0.842554 11 H s - 24 -0.778843 5 H s 8 -0.765596 1 C py - 35 0.754342 7 H s 46 -0.649603 10 C px - 52 0.652280 12 H s 15 -0.613138 2 C s - - Vector 26 Occ=0.000000D+00 E= 2.576941D-01 - MO Center= -1.2D-01, -3.3D-01, 1.3D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.828719 2 C s 6 -1.146046 1 C s - 31 1.096586 6 C px 30 -1.027210 6 C s - 7 -0.938238 1 C px 45 -0.741296 10 C s - 17 -0.683379 2 C py 8 -0.666439 1 C py - 37 -0.441322 8 H s 47 0.398108 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.444011D-01 - MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.288912 2 C px 46 -1.454631 10 C px - 52 1.180931 12 H s 30 -1.173632 6 C s - 6 1.037599 1 C s 50 -1.041935 11 H s - 31 0.998172 6 C px 32 -0.946625 6 C py - 8 0.940036 1 C py 7 0.855838 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.189456D-01 - MO Center= 4.7D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.078619 2 C py 45 -2.943114 10 C s - 47 2.765017 10 C py 15 2.282964 2 C s - 7 0.888737 1 C px 31 -0.812079 6 C px - 37 0.586413 8 H s 6 0.560422 1 C s - 22 0.534836 4 H s 32 -0.389513 6 C py - - Vector 29 Occ=0.000000D+00 E= 6.529528D-01 - MO Center= -1.0D-01, -4.6D-01, 6.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.599393 6 C px 8 0.585032 1 C py - 27 -0.455399 6 C px 43 0.384487 10 C py - 21 -0.370365 4 H s 7 -0.368514 1 C px - 3 0.359465 1 C px 4 -0.352744 1 C py - 36 -0.337039 8 H s 23 0.287916 5 H s - - - center of mass - -------------- - x = -0.01983710 y = 0.06119289 z = 0.10233701 - - moments of inertia (a.u.) - ------------------ - 199.062496031899 -8.392208003347 17.089738452943 - -8.392208003347 211.689711661031 2.920241814365 - 17.089738452943 2.920241814365 383.818474088347 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.036162 0.333623 0.333623 -0.703408 - 1 0 1 0 -0.203619 -0.372658 -0.372658 0.541698 - 1 0 0 1 -0.130061 -1.386989 -1.386989 2.643917 - - 2 2 0 0 -18.877070 -74.391817 -74.391817 129.906563 - 2 1 1 0 0.141594 -2.632365 -2.632365 5.406325 - 2 1 0 1 -0.090120 5.394660 5.394660 -10.879439 - 2 0 2 0 -19.386522 -69.369707 -69.369707 119.352892 - 2 0 1 1 -0.363857 0.930295 0.930295 -2.224447 - 2 0 0 2 -20.849023 -16.786774 -16.786774 12.724526 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.447134 -1.279171 0.303806 0.001010 -0.002545 -0.002050 - 2 C -0.034079 0.272225 0.311003 0.000833 -0.000870 0.003050 - 3 H -2.782190 -2.099066 -1.588906 -0.002435 -0.003297 -0.002593 - 4 H -4.059707 -0.092115 0.784894 0.004238 0.000890 -0.001412 - 5 H -2.323666 -2.885337 1.612812 0.000825 -0.003199 -0.001819 - 6 C 2.303719 -1.277011 -0.129059 0.000218 0.000712 0.002975 - 7 H 2.376620 -2.997238 1.022588 0.001105 0.000896 0.005016 - 8 H 4.059154 -0.216021 0.125372 0.001403 -0.001173 0.000280 - 9 H 2.021142 -1.657287 -2.139926 -0.015198 0.017357 0.004148 - 10 C 0.109763 2.768532 0.030401 0.002402 -0.001273 -0.003896 - 11 H -1.546011 3.967891 0.046727 0.000527 -0.003183 0.000378 - 12 H 1.957637 3.613425 -0.316550 0.005072 -0.004316 -0.004078 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.11 | - ---------------------------------------- - | WALL | 0.00 | 0.12 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -156.36293241231374 - neb: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 765.4 - Time prior to 1st pass: 765.4 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214627 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.812D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1144588 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3277425122 -2.77D+02 2.33D-04 8.30D-05 766.6 - d= 0,ls=0.0,diis 2 -156.3277568364 -1.43D-05 9.89D-05 1.25D-05 766.9 - d= 0,ls=0.0,diis 3 -156.3277571941 -3.58D-07 4.75D-05 1.01D-05 767.2 - d= 0,ls=0.0,diis 4 -156.3277584570 -1.26D-06 1.06D-05 5.05D-07 767.4 - d= 0,ls=0.0,diis 5 -156.3277585198 -6.28D-08 2.52D-06 1.48D-08 767.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3277585220 -2.22D-09 5.36D-07 5.52D-10 768.1 - d= 0,ls=0.0,diis 7 -156.3277585221 -7.64D-11 2.69D-07 5.72D-11 768.4 - - - Total DFT energy = -156.327758522075 - One electron energy = -446.911745872609 - Coulomb energy = 194.710735612469 - Exchange-Corr. energy = -24.591019356670 - Nuclear repulsion energy = 120.464271094735 - - Numeric. integr. density = 32.000023725860 - - Total iterative time = 3.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009438D+01 - MO Center= 5.2D-02, 1.5D+00, -2.1D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985387 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.198392D-01 - MO Center= 1.1D-01, 4.4D-02, 2.1D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.364658 2 C s 30 0.257533 6 C s - 6 0.195534 1 C s 10 -0.163256 2 C s - 11 0.163169 2 C s 45 0.163803 10 C s - - Vector 6 Occ=2.000000D+00 E=-6.952341D-01 - MO Center= -6.4D-01, -5.1D-01, 9.7D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.557138 1 C s 30 -0.307232 6 C s - 1 -0.182230 1 C s 2 0.172284 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.739659D-01 - MO Center= 3.6D-01, 4.6D-01, 1.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.422575 10 C s 30 0.400388 6 C s - 13 -0.197093 2 C py 41 -0.170674 10 C s - 40 0.163992 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.170826D-01 - MO Center= 1.9D-01, 2.9D-01, 6.6D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.478872 2 C s 45 -0.283956 10 C s - 30 -0.240714 6 C s 43 -0.186960 10 C py - 6 -0.183304 1 C s 27 -0.163767 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.642122D-01 - MO Center= 2.4D-01, -1.9D-01, 7.8D-03, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.179311 10 C px 29 0.174340 6 C pz - 28 -0.160206 6 C py 34 0.156332 7 H s - 12 -0.152266 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.453687D-01 - MO Center= -6.3D-03, 2.3D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222265 10 C py 13 0.218143 2 C py - 27 0.188228 6 C px 3 -0.184259 1 C px - 45 -0.158354 10 C s 17 0.155679 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.332516D-01 - MO Center= -2.0D-01, 8.8D-03, 1.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.206375 10 C px 29 0.174635 6 C pz - 5 0.171397 1 C pz 23 0.152229 5 H s - - Vector 12 Occ=2.000000D+00 E=-3.929282D-01 - MO Center= -7.1D-01, -5.6D-01, -9.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.298784 1 C pz 9 0.238506 1 C pz - 19 -0.212135 3 H s 20 -0.200389 3 H s - 29 -0.161337 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.735403D-01 - MO Center= -3.6D-01, 6.1D-02, 1.9D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.263813 1 C py 42 0.223138 10 C px - 8 0.207552 1 C py 23 -0.184480 5 H s - 24 -0.180433 5 H s 51 0.168072 12 H s - 52 0.163405 12 H s 46 0.161830 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.562932D-01 - MO Center= 4.9D-01, -3.6D-01, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.219170 6 C py 3 0.209766 1 C px - 13 -0.203990 2 C py 37 0.199854 8 H s - 36 0.189010 8 H s 32 0.175607 6 C py - 43 0.166469 10 C py 7 0.158761 1 C px - 27 0.156955 6 C px 35 -0.153821 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.239145D-01 - MO Center= 1.8D-01, 6.6D-02, 3.1D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.273141 2 C px 16 0.205665 2 C px - 27 -0.192588 6 C px 3 -0.178704 1 C px - 28 0.177660 6 C py 29 0.157442 6 C pz - 50 0.154224 11 H s 7 -0.151367 1 C px - - Vector 16 Occ=2.000000D+00 E=-2.259987D-01 - MO Center= 1.1D-01, 6.7D-01, -6.8D-04, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.375272 10 C pz 44 0.343327 10 C pz - 18 0.317315 2 C pz 14 0.286550 2 C pz - 33 -0.164606 6 C pz 29 -0.163673 6 C pz - - Vector 17 Occ=0.000000D+00 E= 3.034979D-02 - MO Center= -7.7D-02, 5.5D-01, 2.1D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.652670 2 C pz 48 -0.596556 10 C pz - 20 0.447483 3 H s 14 0.374909 2 C pz - 39 0.373969 9 H s 44 -0.309600 10 C pz - 6 -0.212026 1 C s 9 0.161775 1 C pz - 37 -0.159058 8 H s - - Vector 18 Occ=0.000000D+00 E= 1.085840D-01 - MO Center= 2.8D-01, -5.9D-01, -1.0D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.186784 6 C s 6 1.042457 1 C s - 39 -0.837325 9 H s 24 -0.709067 5 H s - 35 -0.708010 7 H s 20 -0.495760 3 H s - 45 0.477249 10 C s 52 -0.470341 12 H s - 37 -0.446151 8 H s 22 -0.435371 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.509305D-01 - MO Center= 3.2D-01, 9.7D-02, 3.2D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.933376 4 H s 37 0.889161 8 H s - 39 -0.726036 9 H s 6 -0.717949 1 C s - 52 0.673403 12 H s 45 -0.579963 10 C s - 32 -0.532841 6 C py 35 -0.498504 7 H s - 31 -0.481803 6 C px 8 -0.445291 1 C py - - Vector 20 Occ=0.000000D+00 E= 1.666082D-01 - MO Center= 1.9D-01, 2.7D-01, 3.5D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.039893 11 H s 35 0.825971 7 H s - 39 -0.657956 9 H s 46 0.656003 10 C px - 33 -0.637847 6 C pz 37 -0.608841 8 H s - 52 -0.528860 12 H s 7 0.489143 1 C px - 32 0.473745 6 C py 22 0.453995 4 H s - - Vector 21 Occ=0.000000D+00 E= 1.715574D-01 - MO Center= -3.1D-01, -1.5D-01, 3.8D-03, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.953018 5 H s 52 0.900960 12 H s - 22 -0.801391 4 H s 39 -0.747154 9 H s - 30 0.674982 6 C s 7 -0.602117 1 C px - 45 -0.589641 10 C s 8 0.500218 1 C py - 20 -0.499926 3 H s 9 -0.485297 1 C pz - - Vector 22 Occ=0.000000D+00 E= 1.794208D-01 - MO Center= -5.9D-01, -6.5D-01, -5.6D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.867245 1 C s 20 -1.067787 3 H s - 24 -1.005235 5 H s 30 -0.999710 6 C s - 45 -0.612255 10 C s 35 0.509943 7 H s - 37 0.507439 8 H s 50 0.471645 11 H s - 39 0.469162 9 H s 22 -0.453922 4 H s - - Vector 23 Occ=0.000000D+00 E= 2.010581D-01 - MO Center= 8.9D-01, 2.7D-01, 1.6D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.416374 6 C s 45 -1.295224 10 C s - 37 -1.076331 8 H s 50 0.908927 11 H s - 35 -0.892363 7 H s 52 0.733275 12 H s - 33 0.684007 6 C pz 15 -0.406663 2 C s - 17 0.403821 2 C py 39 0.397812 9 H s - - Vector 24 Occ=0.000000D+00 E= 2.092522D-01 - MO Center= -1.0D+00, -5.3D-01, -1.9D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.307029 3 H s 9 1.154625 1 C pz - 22 -0.935478 4 H s 45 -0.705675 10 C s - 24 -0.616871 5 H s 39 -0.586464 9 H s - 15 0.504211 2 C s 35 0.457800 7 H s - 33 -0.420310 6 C pz 50 0.409494 11 H s - - Vector 25 Occ=0.000000D+00 E= 2.347844D-01 - MO Center= -6.7D-02, 3.2D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.974288 11 H s 32 0.960795 6 C py - 35 0.922659 7 H s 24 -0.879688 5 H s - 22 0.833213 4 H s 8 -0.737188 1 C py - 37 -0.728022 8 H s 46 -0.687686 10 C px - 52 0.602574 12 H s 30 0.574493 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.570890D-01 - MO Center= -2.0D-01, -3.5D-01, 7.7D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.771148 2 C s 6 -1.183496 1 C s - 31 1.103519 6 C px 30 -0.936546 6 C s - 7 -0.922508 1 C px 8 -0.727586 1 C py - 17 -0.684884 2 C py 45 -0.680404 10 C s - 37 -0.511830 8 H s 47 0.408759 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.380433D-01 - MO Center= 2.0D-01, 2.9D-01, 9.0D-06, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.210359 2 C px 46 -1.442022 10 C px - 30 -1.234158 6 C s 52 1.200787 12 H s - 31 1.048379 6 C px 50 -1.029790 11 H s - 6 0.993637 1 C s 8 0.910927 1 C py - 32 -0.891070 6 C py 7 0.782800 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.054273D-01 - MO Center= 4.8D-02, 1.1D+00, 1.0D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.992611 2 C py 45 -2.936669 10 C s - 47 2.655305 10 C py 15 2.290488 2 C s - 7 0.853565 1 C px 31 -0.732907 6 C px - 6 0.569082 1 C s 37 0.548487 8 H s - 48 -0.508534 10 C pz 22 0.435766 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.501201D-01 - MO Center= -5.7D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.697947 6 C px 8 0.594160 1 C py - 27 -0.446483 6 C px 7 -0.420128 1 C px - 3 0.414604 1 C px 21 -0.350736 4 H s - 43 0.345000 10 C py 36 -0.336601 8 H s - 15 0.325271 2 C s 4 -0.313936 1 C py - - - center of mass - -------------- - x = -0.02726103 y = 0.08780314 z = 0.12117067 - - moments of inertia (a.u.) - ------------------ - 196.682018978564 -11.658557441280 13.769140050540 - -11.658557441280 209.965520358276 7.951186879420 - 13.769140050540 7.951186879420 379.958470116679 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.076650 0.498634 0.498634 -1.073917 - 1 0 1 0 -0.207871 -0.917235 -0.917235 1.626598 - 1 0 0 1 -0.102584 -1.675110 -1.675110 3.247637 - - 2 2 0 0 -18.980659 -73.695047 -73.695047 128.409435 - 2 1 1 0 0.323844 -3.809793 -3.809793 7.943430 - 2 1 0 1 0.158467 4.355859 4.355859 -8.553251 - 2 0 2 0 -19.701701 -68.636594 -68.636594 117.571487 - 2 0 1 1 -0.648329 2.400599 2.400599 -5.449526 - 2 0 0 2 -20.942060 -16.772455 -16.772455 12.602850 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.438485 -1.295199 0.302459 0.002080 -0.004525 -0.005078 - 2 C -0.045863 0.295516 0.387022 0.006661 -0.008664 -0.012537 - 3 H -2.882866 -1.954478 -1.634419 -0.004844 -0.004720 -0.003883 - 4 H -4.001891 -0.137670 0.962934 0.007814 0.001875 -0.001523 - 5 H -2.260260 -3.005315 1.466376 0.000991 -0.004088 -0.002074 - 6 C 2.310489 -1.224098 -0.059248 0.006305 -0.008122 0.007691 - 7 H 2.349280 -3.052954 0.960441 0.003551 -0.003729 0.021349 - 8 H 4.072975 -0.206023 0.306561 0.003443 -0.001916 0.001013 - 9 H 1.684958 -0.898866 -2.057936 -0.040754 0.047699 0.009023 - 10 C 0.098939 2.775287 -0.038925 0.004565 -0.002633 -0.015514 - 11 H -1.548724 3.963241 0.045998 0.003444 -0.006580 0.005146 - 12 H 1.962132 3.609623 -0.350172 0.006744 -0.004599 -0.003612 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.11 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -156.32775852207504 - neb: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 769.1 - Time prior to 1st pass: 769.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214625 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1144588 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2322444209 -2.76D+02 1.98D-04 3.39D-05 770.4 - d= 0,ls=0.0,diis 2 -156.2322519541 -7.53D-06 7.26D-05 1.48D-06 770.8 - d= 0,ls=0.0,diis 3 -156.2322513431 6.11D-07 4.31D-05 6.16D-06 771.7 - d= 0,ls=0.0,diis 4 -156.2322522583 -9.15D-07 6.95D-06 5.27D-08 772.1 - d= 0,ls=0.0,diis 5 -156.2322522645 -6.22D-09 2.40D-06 2.01D-08 772.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2322522671 -2.63D-09 8.41D-07 6.32D-10 773.2 - d= 0,ls=0.0,diis 7 -156.2322522672 -1.22D-10 4.16D-07 1.10D-10 773.4 - - - Total DFT energy = -156.232252267237 - One electron energy = -446.174486650708 - Coulomb energy = 194.240170670959 - Exchange-Corr. energy = -24.526233107748 - Nuclear repulsion energy = 120.228296820259 - - Numeric. integr. density = 31.999984986616 - - Total iterative time = 4.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009100D+01 - MO Center= 5.2D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985554 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.425159D-01 - MO Center= 1.3D-01, 5.1D-02, -4.0D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.449464 2 C s 30 0.188817 6 C s - 10 -0.173346 2 C s 6 0.167717 1 C s - 11 0.163654 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.030879D-01 - MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574461 1 C s 30 -0.203758 6 C s - 1 -0.188638 1 C s 2 0.178827 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.663064D-01 - MO Center= 4.3D-01, 4.2D-01, 5.2D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413527 10 C s 30 0.402810 6 C s - 13 -0.201262 2 C py 41 -0.162514 10 C s - 40 0.158468 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.307803D-01 - MO Center= 4.9D-01, 1.0D-01, 8.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.458980 2 C s 30 -0.329627 6 C s - 45 -0.299048 10 C s 6 -0.163733 1 C s - 27 -0.159417 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.759485D-01 - MO Center= -1.3D-01, -1.5D-01, -5.9D-04, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.177719 2 C px 42 0.171298 10 C px - 15 -0.168956 2 C s 3 -0.151238 1 C px - 28 0.150775 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.490320D-01 - MO Center= -5.2D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.208081 2 C py 43 -0.202090 10 C py - 27 0.191922 6 C px 45 -0.187672 10 C s - 4 0.178677 1 C py 17 0.169011 2 C py - 3 -0.158110 1 C px - - Vector 11 Occ=2.000000D+00 E=-4.312480D-01 - MO Center= -6.1D-01, -2.1D-01, 3.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.279257 1 C pz 9 0.220245 1 C pz - 42 0.155201 10 C px 19 -0.154406 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.846299D-01 - MO Center= -5.4D-01, -2.9D-04, 5.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.232990 10 C py 13 0.221330 2 C py - 4 -0.199180 1 C py 21 -0.174692 4 H s - 22 -0.170631 4 H s 8 -0.157527 1 C py - - Vector 13 Occ=2.000000D+00 E=-3.758869D-01 - MO Center= 7.4D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.245737 10 C px 4 0.189804 1 C py - 46 0.179229 10 C px 28 -0.175728 6 C py - 51 0.154193 12 H s 8 0.151189 1 C py - - Vector 14 Occ=2.000000D+00 E=-3.592858D-01 - MO Center= 2.0D-01, -1.5D-01, 1.2D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.217423 1 C px 7 0.170433 1 C px - 37 0.169724 8 H s 28 0.162383 6 C py - 13 -0.158785 2 C py 12 -0.156905 2 C px - 36 0.155012 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.384542D-01 - MO Center= 1.2D-01, -6.8D-02, -3.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.235099 2 C px 39 -0.192072 9 H s - 27 -0.178155 6 C px 14 0.176488 2 C pz - 16 0.175486 2 C px 28 0.158455 6 C py - 18 0.152996 2 C pz - - Vector 16 Occ=2.000000D+00 E=-1.766438D-01 - MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.427475 10 C pz 33 -0.387726 6 C pz - 44 0.340031 10 C pz 29 -0.290388 6 C pz - 18 0.196627 2 C pz 30 0.174411 6 C s - 39 0.174247 9 H s - - Vector 17 Occ=0.000000D+00 E= 2.045175D-02 - MO Center= 3.1D-01, 3.2D-01, -1.0D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.553792 2 C pz 48 -0.540825 10 C pz - 30 0.498841 6 C s 33 -0.400505 6 C pz - 14 0.312369 2 C pz 45 0.304515 10 C s - 44 -0.299467 10 C pz 20 0.246673 3 H s - 29 -0.228358 6 C pz 35 -0.221348 7 H s - - Vector 18 Occ=0.000000D+00 E= 3.676391D-02 - MO Center= 3.7D-01, -2.1D-01, -7.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.218762 9 H s 18 0.545212 2 C pz - 30 -0.497794 6 C s 20 0.469385 3 H s - 33 0.343315 6 C pz 6 -0.336950 1 C s - 15 -0.313292 2 C s 14 0.249673 2 C pz - 38 0.222209 9 H s 35 0.201025 7 H s - - Vector 19 Occ=0.000000D+00 E= 1.283850D-01 - MO Center= -3.2D-01, -1.3D-01, 2.7D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.369347 1 C s 22 -0.850197 4 H s - 24 -0.848925 5 H s 52 -0.659254 12 H s - 37 -0.652267 8 H s 45 0.602670 10 C s - 30 0.534680 6 C s 47 0.502254 10 C py - 50 -0.486710 11 H s 35 -0.475652 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.602176D-01 - MO Center= 1.6D-01, -7.4D-01, 3.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.089975 7 H s 32 0.821465 6 C py - 37 -0.788801 8 H s 24 0.784229 5 H s - 8 0.778152 1 C py 22 -0.712419 4 H s - 6 0.544026 1 C s 15 -0.393089 2 C s - 33 -0.373758 6 C pz 52 -0.310412 12 H s - - Vector 21 Occ=0.000000D+00 E= 1.643859D-01 - MO Center= -6.8D-01, 2.5D-01, 2.6D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.913980 4 H s 50 0.905541 11 H s - 24 -0.841951 5 H s 7 0.805268 1 C px - 52 -0.767058 12 H s 46 0.714227 10 C px - 8 -0.467320 1 C py 6 0.457471 1 C s - 16 0.366268 2 C px 30 -0.362112 6 C s - - Vector 22 Occ=0.000000D+00 E= 1.764773D-01 - MO Center= -2.8D-01, -2.5D-01, -1.5D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.663929 1 C s 20 -1.148235 3 H s - 30 -0.778216 6 C s 52 0.767118 12 H s - 37 0.722384 8 H s 45 -0.711924 10 C s - 24 -0.676862 5 H s 22 -0.531366 4 H s - 35 0.442009 7 H s 31 -0.395381 6 C px - - Vector 23 Occ=0.000000D+00 E= 1.984011D-01 - MO Center= 7.5D-01, -7.5D-02, 1.5D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.713729 6 C s 45 -1.030010 10 C s - 37 -1.014032 8 H s 35 -0.950515 7 H s - 50 0.720052 11 H s 52 0.670827 12 H s - 15 -0.647892 2 C s 20 -0.579445 3 H s - 9 -0.499236 1 C pz 33 0.388056 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.057790D-01 - MO Center= -9.3D-01, 1.2D-01, -1.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.353378 10 C s 20 -1.196996 3 H s - 9 -1.090271 1 C pz 50 -0.844601 11 H s - 22 0.788130 4 H s 24 0.649789 5 H s - 52 -0.636653 12 H s 15 -0.523451 2 C s - 18 0.444932 2 C pz 39 0.406502 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.399813D-01 - MO Center= -3.1D-01, 7.7D-03, 1.7D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.465928 2 C s 7 -0.978012 1 C px - 6 -0.944004 1 C s 50 0.900463 11 H s - 30 -0.800614 6 C s 31 0.738190 6 C px - 45 -0.740427 10 C s 46 0.669589 10 C px - 24 0.574306 5 H s 17 -0.508900 2 C py - - Vector 26 Occ=0.000000D+00 E= 2.434014D-01 - MO Center= 2.0D-01, -8.8D-02, 2.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.273830 2 C s 37 -0.997197 8 H s - 35 0.989413 7 H s 8 -0.926536 1 C py - 32 0.796791 6 C py 22 0.788718 4 H s - 6 -0.718683 1 C s 52 0.691234 12 H s - 50 -0.669399 11 H s 31 0.598642 6 C px - - Vector 27 Occ=0.000000D+00 E= 3.433929D-01 - MO Center= 3.2D-01, 1.8D-01, 6.7D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.297375 2 C px 30 -1.342606 6 C s - 46 -1.338712 10 C px 32 -1.183846 6 C py - 15 1.067830 2 C s 31 1.038087 6 C px - 52 1.028588 12 H s 50 -0.996580 11 H s - 6 0.935683 1 C s 7 0.846081 1 C px - - Vector 28 Occ=0.000000D+00 E= 3.952306D-01 - MO Center= 1.4D-01, 9.3D-01, -3.0D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.826510 2 C py 45 -2.446243 10 C s - 47 2.354653 10 C py 15 1.588122 2 C s - 31 -1.137443 6 C px 37 0.733528 8 H s - 7 0.707897 1 C px 30 0.664028 6 C s - 52 -0.480964 12 H s 48 -0.468478 10 C pz - - Vector 29 Occ=0.000000D+00 E= 6.451764D-01 - MO Center= -1.7D-01, -4.2D-01, 2.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.505083 1 C py 7 0.488848 1 C px - 31 -0.459800 6 C px 47 0.435547 10 C py - 3 -0.429558 1 C px 43 -0.409738 10 C py - 27 0.393775 6 C px 21 0.367614 4 H s - 32 -0.324694 6 C py 4 0.294953 1 C py - - - center of mass - -------------- - x = -0.00997708 y = 0.06652847 z = 0.10144156 - - moments of inertia (a.u.) - ------------------ - 196.511244927436 -10.640000215241 7.132618882943 - -10.640000215241 212.561847140131 18.700382558428 - 7.132618882943 18.700382558428 382.014649399137 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.255756 0.301062 0.301062 -0.857879 - 1 0 1 0 -0.233613 -0.806149 -0.806149 1.378685 - 1 0 0 1 -0.042659 -1.430483 -1.430483 2.818308 - - 2 2 0 0 -19.290906 -74.209963 -74.209963 129.129020 - 2 1 1 0 0.747534 -3.637330 -3.637330 8.022194 - 2 1 0 1 0.195591 2.331262 2.331262 -4.466934 - 2 0 2 0 -20.411251 -68.679259 -68.679259 116.947268 - 2 0 1 1 -0.684615 5.614242 5.614242 -11.913099 - 2 0 0 2 -21.112641 -16.902679 -16.902679 12.692716 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.438456 -1.302465 0.295862 0.001627 -0.003854 -0.003481 - 2 C 0.021343 0.215758 0.272761 0.012791 -0.020976 -0.007296 - 3 H -2.988931 -1.921579 -1.614583 -0.003557 -0.002341 -0.002969 - 4 H -3.937233 -0.099296 1.034251 0.004135 0.001004 -0.001469 - 5 H -2.262979 -3.004614 1.463248 -0.000240 -0.002756 -0.001433 - 6 C 2.370129 -1.277835 0.120195 0.004235 -0.005717 0.024579 - 7 H 2.390658 -3.128255 1.089621 0.003885 -0.005061 0.021845 - 8 H 4.115623 -0.203742 0.298534 0.002375 0.000131 -0.001188 - 9 H 1.121176 -0.165441 -2.038623 -0.043152 0.056793 -0.010402 - 10 C 0.098261 2.757666 -0.210624 0.006836 -0.006777 -0.026427 - 11 H -1.554239 3.897190 0.055957 0.006229 -0.006226 0.008364 - 12 H 1.950387 3.645678 -0.339264 0.004837 -0.004221 -0.000122 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.17 | - ---------------------------------------- - | WALL | 0.00 | 0.24 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -156.23225226723713 - neb: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 775.8 - Time prior to 1st pass: 775.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214532 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.820D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 2 moved= 3 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1144062 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2300151419 -2.76D+02 1.97D-04 3.20D-05 777.5 - d= 0,ls=0.0,diis 2 -156.2300220647 -6.92D-06 8.40D-05 2.06D-06 777.8 - d= 0,ls=0.0,diis 3 -156.2300210830 9.82D-07 5.19D-05 9.17D-06 778.2 - d= 0,ls=0.0,diis 4 -156.2300224472 -1.36D-06 7.19D-06 6.06D-08 778.5 - d= 0,ls=0.0,diis 5 -156.2300224545 -7.34D-09 2.43D-06 1.98D-08 778.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2300224571 -2.64D-09 7.84D-07 5.63D-10 779.1 - d= 0,ls=0.0,diis 7 -156.2300224572 -1.08D-10 4.05D-07 1.03D-10 779.4 - - - Total DFT energy = -156.230022457249 - One electron energy = -446.128284033100 - Coulomb energy = 194.214847790841 - Exchange-Corr. energy = -24.525773668411 - Nuclear repulsion energy = 120.209187453421 - - Numeric. integr. density = 31.999977479090 - - Total iterative time = 3.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009131D+01 - MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985558 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.431085D-01 - MO Center= 1.1D-01, 9.0D-02, -4.9D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.452162 2 C s 45 0.186094 10 C s - 10 -0.173670 2 C s 6 0.167460 1 C s - 11 0.163802 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.033422D-01 - MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574561 1 C s 45 -0.201219 10 C s - 1 -0.188755 1 C s 2 0.178974 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.660641D-01 - MO Center= 5.6D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.412884 6 C s 45 -0.402260 10 C s - 13 -0.175587 2 C py 26 0.162189 6 C s - 25 -0.158226 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.313088D-01 - MO Center= 3.3D-01, 3.9D-01, 3.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.458014 2 C s 45 -0.331180 10 C s - 30 -0.300822 6 C s 43 -0.184178 10 C py - 6 -0.162647 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.762069D-01 - MO Center= -2.1D-01, -2.3D-02, -2.0D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.187689 1 C px 15 0.170921 2 C s - - Vector 10 Occ=2.000000D+00 E=-4.491654D-01 - MO Center= 5.4D-02, -5.8D-02, 1.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.221330 1 C py 27 0.199387 6 C px - 30 0.187465 6 C s 42 -0.166141 10 C px - 8 0.156906 1 C py 12 -0.150132 2 C px - - Vector 11 Occ=2.000000D+00 E=-4.314739D-01 - MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.259018 1 C pz 9 0.205305 1 C pz - 28 0.179448 6 C py 19 -0.155136 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.841646D-01 - MO Center= -3.0D-01, -4.4D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.193919 1 C pz 23 0.175714 5 H s - 27 0.175543 6 C px 24 0.171943 5 H s - 28 -0.172232 6 C py 12 -0.161764 2 C px - 9 0.157703 1 C pz 43 -0.158277 10 C py - - Vector 13 Occ=2.000000D+00 E=-3.760172D-01 - MO Center= 1.4D-01, 6.8D-02, 1.5D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.227564 10 C px 28 -0.207416 6 C py - 4 0.192222 1 C py 46 0.170720 10 C px - 32 -0.154685 6 C py 8 0.152350 1 C py - 36 -0.151478 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.597223D-01 - MO Center= -4.1D-02, 2.6D-01, 5.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.227655 2 C px 3 0.222368 1 C px - 42 0.203009 10 C px 7 0.177332 1 C px - 27 0.174005 6 C px 52 0.164657 12 H s - 46 0.160841 10 C px 51 0.150569 12 H s - - Vector 15 Occ=2.000000D+00 E=-3.394895D-01 - MO Center= -3.4D-03, 1.3D-01, -6.8D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.255614 2 C py 43 -0.200284 10 C py - 17 0.190991 2 C py 39 -0.191844 9 H s - 44 0.172565 10 C pz - - Vector 16 Occ=2.000000D+00 E=-1.747529D-01 - MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.420312 6 C pz 48 -0.398452 10 C pz - 29 0.327112 6 C pz 44 -0.309361 10 C pz - 18 0.211927 2 C pz 45 0.173014 10 C s - 39 0.169493 9 H s 14 0.154158 2 C pz - - Vector 17 Occ=0.000000D+00 E= 1.874817D-02 - MO Center= 4.5D-01, 1.6D-01, -1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.529249 10 C s 33 -0.523781 6 C pz - 18 0.494502 2 C pz 48 -0.431892 10 C pz - 30 0.315047 6 C s 29 -0.294337 6 C pz - 39 -0.288882 9 H s 14 0.285193 2 C pz - 44 -0.245477 10 C pz 50 -0.228648 11 H s - - Vector 18 Occ=0.000000D+00 E= 3.610955D-02 - MO Center= 9.6D-02, 1.9D-01, -7.4D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.201989 9 H s 18 0.605131 2 C pz - 20 0.490249 3 H s 45 -0.433840 10 C s - 6 -0.331672 1 C s 15 -0.326603 2 C s - 48 0.288981 10 C pz 14 0.278921 2 C pz - 38 0.213583 9 H s 9 0.185367 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.281565D-01 - MO Center= -3.3D-01, -1.3D-01, 2.8D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.370087 1 C s 22 -0.850252 4 H s - 24 -0.854164 5 H s 37 -0.655331 8 H s - 52 -0.647800 12 H s 30 0.600055 6 C s - 45 0.542478 10 C s 47 0.533679 10 C py - 35 -0.486498 7 H s 50 -0.484096 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.605401D-01 - MO Center= -6.1D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.077164 11 H s 46 0.854419 10 C px - 22 0.800812 4 H s 52 -0.789507 12 H s - 24 -0.729762 5 H s 7 0.697387 1 C px - 6 0.545742 1 C s 8 -0.465661 1 C py - 15 -0.400541 2 C s 37 -0.302108 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.642264D-01 - MO Center= -1.9D-01, -6.2D-01, 3.9D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.916193 7 H s 8 0.904129 1 C py - 24 0.893018 5 H s 22 -0.844590 4 H s - 37 -0.756443 8 H s 32 0.680612 6 C py - 6 0.500894 1 C s 45 -0.360625 10 C s - 15 -0.356183 2 C s 50 0.327542 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.764647D-01 - MO Center= -3.2D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.659881 1 C s 20 -1.148722 3 H s - 37 0.782829 8 H s 45 -0.765312 10 C s - 30 -0.719122 6 C s 52 0.722011 12 H s - 22 -0.657709 4 H s 24 -0.546980 5 H s - 31 -0.442465 6 C px 50 0.433567 11 H s - - Vector 23 Occ=0.000000D+00 E= 1.988100D-01 - MO Center= 3.3D-01, 7.3D-01, 4.1D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.727032 10 C s 30 -1.051327 6 C s - 52 -1.019101 12 H s 50 -0.960172 11 H s - 35 0.726122 7 H s 37 0.685350 8 H s - 15 -0.623480 2 C s 20 -0.553943 3 H s - 9 -0.508589 1 C pz 17 -0.410851 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.055532D-01 - MO Center= -4.0D-01, -8.7D-01, -3.1D-03, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.340250 6 C s 20 -1.207735 3 H s - 9 -1.109469 1 C pz 35 -0.834515 7 H s - 24 0.795730 5 H s 22 0.647622 4 H s - 37 -0.622212 8 H s 15 -0.547659 2 C s - 39 0.418922 9 H s 18 0.409869 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.394847D-01 - MO Center= -2.1D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.512786 2 C s 6 -0.972529 1 C s - 35 0.871758 7 H s 47 0.853953 10 C py - 8 -0.798534 1 C py 45 -0.801888 10 C s - 30 -0.749064 6 C s 7 -0.650545 1 C px - 31 0.606927 6 C px 22 0.549455 4 H s - - Vector 26 Occ=0.000000D+00 E= 2.439071D-01 - MO Center= 2.0D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.174063 2 C s 46 1.027106 10 C px - 50 1.014467 11 H s 52 -1.006362 12 H s - 7 -0.852033 1 C px 24 0.780924 5 H s - 37 0.710035 8 H s 35 -0.703062 7 H s - 6 -0.664156 1 C s 32 -0.658114 6 C py - - Vector 27 Occ=0.000000D+00 E= 3.437678D-01 - MO Center= 2.9D-01, 2.2D-01, 6.3D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.722787 2 C py 16 1.523818 2 C px - 47 1.474632 10 C py 32 -1.426792 6 C py - 45 -1.343447 10 C s 7 1.133262 1 C px - 15 1.098691 2 C s 37 1.016333 8 H s - 35 -0.992074 7 H s 6 0.932198 1 C s - - Vector 28 Occ=0.000000D+00 E= 3.948870D-01 - MO Center= 8.4D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.408964 6 C s 16 2.246894 2 C px - 31 2.189779 6 C px 17 -1.747934 2 C py - 15 1.532199 2 C s 32 -0.982339 6 C py - 47 -0.851020 10 C py 8 0.825800 1 C py - 46 -0.798913 10 C px 52 0.742199 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.451533D-01 - MO Center= -4.5D-01, 7.6D-02, -5.0D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.624148 1 C py 46 -0.523525 10 C px - 4 -0.483273 1 C py 31 0.406639 6 C px - 42 0.400034 10 C px 27 -0.372268 6 C px - 23 0.370326 5 H s 9 -0.345136 1 C pz - 39 0.296309 9 H s 49 -0.270475 11 H s - - - center of mass - -------------- - x = 0.02004690 y = 0.01495860 z = 0.10927857 - - moments of inertia (a.u.) - ------------------ - 196.696309466288 -11.844816266302 -1.536411519070 - -11.844816266302 217.148240730757 33.473469580049 - -1.536411519070 33.473469580049 377.798689447908 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.330436 -0.058554 -0.058554 -0.213329 - 1 0 1 0 -0.116167 -0.197476 -0.197476 0.278786 - 1 0 0 1 -0.065136 -1.528475 -1.528475 2.991813 - - 2 2 0 0 -19.329002 -74.124461 -74.124461 128.919920 - 2 1 1 0 0.688830 -4.095530 -4.095530 8.879889 - 2 1 0 1 -0.410810 -0.407007 -0.407007 0.403204 - 2 0 2 0 -20.091771 -67.395317 -67.395317 114.698862 - 2 0 1 1 0.331920 10.308474 10.308474 -20.285027 - 2 0 0 2 -21.418614 -18.326896 -18.326896 15.235179 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.429846 -1.317151 0.297951 -0.001974 0.002361 -0.004199 - 2 C 0.139275 0.010059 0.296946 -0.010395 0.019541 -0.012214 - 3 H -3.000978 -1.899943 -1.616875 -0.003253 -0.002358 -0.002778 - 4 H -3.918646 -0.077218 1.029229 -0.002190 0.000646 -0.002000 - 5 H -2.292495 -3.007626 1.465817 0.002926 0.002451 -0.001679 - 6 C 2.384713 -1.284786 0.400420 0.000977 0.003158 -0.027560 - 7 H 2.447556 -3.171320 1.138735 -0.002650 0.009449 0.006218 - 8 H 4.118099 -0.186269 0.243700 -0.001016 0.006117 -0.001695 - 9 H 0.700947 0.573359 -2.146659 0.025889 -0.063395 0.007673 - 10 C 0.130764 2.685552 -0.472691 -0.005475 0.011354 0.021012 - 11 H -1.544117 3.817782 0.030907 -0.004099 0.009455 0.018725 - 12 H 1.926865 3.667972 -0.288794 0.001260 0.001221 -0.001504 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -156.23002245724911 - neb: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 780.2 - Time prior to 1st pass: 780.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 171742 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.845D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 915817 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3260373033 -2.77D+02 2.29D-04 7.94D-05 780.9 - d= 0,ls=0.0,diis 2 -156.3260509602 -1.37D-05 9.91D-05 1.28D-05 781.2 - d= 0,ls=0.0,diis 3 -156.3260513703 -4.10D-07 4.73D-05 1.00D-05 781.5 - d= 0,ls=0.0,diis 4 -156.3260526170 -1.25D-06 1.06D-05 5.15D-07 781.8 - d= 0,ls=0.0,diis 5 -156.3260526813 -6.43D-08 2.46D-06 1.33D-08 782.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3260526833 -2.01D-09 5.25D-07 5.23D-10 782.4 - d= 0,ls=0.0,diis 7 -156.3260526834 -7.25D-11 2.60D-07 5.46D-11 782.7 - - - Total DFT energy = -156.326052683409 - One electron energy = -446.851227907235 - Coulomb energy = 194.677471815519 - Exchange-Corr. energy = -24.588746070996 - Nuclear repulsion energy = 120.436449479303 - - Numeric. integr. density = 32.000024091210 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009435D+01 - MO Center= 1.3D+00, -6.6D-01, 3.0D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985393 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.202341D-01 - MO Center= 8.5D-02, 9.7D-02, 1.1D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.366195 2 C s 45 0.257545 10 C s - 6 0.194422 1 C s 10 -0.163359 2 C s - 11 0.163026 2 C s 30 0.162678 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.953693D-01 - MO Center= -7.9D-01, -2.5D-01, 5.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.557804 1 C s 45 -0.305879 10 C s - 1 -0.182459 1 C s 2 0.172509 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.738359D-01 - MO Center= 5.7D-01, 9.6D-02, 7.3D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.423087 6 C s 45 -0.399103 10 C s - 26 0.170933 6 C s 25 -0.164238 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.173840D-01 - MO Center= 3.3D-01, 7.0D-02, 1.0D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.477817 2 C s 30 -0.283713 6 C s - 45 -0.243442 10 C s 6 -0.182230 1 C s - 43 -0.178560 10 C py 27 -0.170974 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.646612D-01 - MO Center= -4.9D-02, 3.1D-01, -7.1D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.181959 10 C py 49 0.155914 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.455190D-01 - MO Center= 1.7D-01, -7.2D-02, 1.6D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.202909 1 C py 42 -0.193890 10 C px - 12 -0.191597 2 C px 27 0.176709 6 C px - 30 0.159393 6 C s - - Vector 11 Occ=2.000000D+00 E=-4.327814D-01 - MO Center= -1.1D-01, -1.6D-01, 4.6D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.207005 6 C py 44 0.176416 10 C pz - 21 0.153484 4 H s - - Vector 12 Occ=2.000000D+00 E=-3.928841D-01 - MO Center= -8.3D-01, -3.3D-01, -1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.316709 1 C pz 9 0.252340 1 C pz - 19 -0.211566 3 H s 20 -0.199895 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.735938D-01 - MO Center= -1.6D-01, -2.7D-01, 2.4D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.204673 1 C py 27 0.197633 6 C px - 3 0.189340 1 C px 21 -0.182678 4 H s - 22 -0.178439 4 H s 36 0.167895 8 H s - 8 -0.164333 1 C py 37 0.163073 8 H s - 42 -0.155668 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.563711D-01 - MO Center= -7.6D-02, 6.2D-01, -2.7D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.256326 10 C px 12 0.242647 2 C px - 46 -0.207432 10 C px 3 -0.198926 1 C px - 52 -0.198847 12 H s 51 -0.187684 12 H s - 27 -0.160176 6 C px 7 -0.156259 1 C px - 50 0.152278 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.239100D-01 - MO Center= 1.4D-01, 1.5D-01, 1.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.299736 2 C py 17 0.218720 2 C py - 44 0.217908 10 C pz 43 -0.212090 10 C py - 48 0.179402 10 C pz 47 -0.160997 10 C py - 4 -0.156970 1 C py 35 0.153128 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.251412D-01 - MO Center= 6.1D-01, -2.1D-01, 1.3D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.367960 6 C pz 29 0.334687 6 C pz - 18 0.330696 2 C pz 14 0.291733 2 C pz - 44 -0.174866 10 C pz 48 -0.174733 10 C pz - - Vector 17 Occ=0.000000D+00 E= 3.045743D-02 - MO Center= 4.1D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.632160 2 C pz 33 -0.585720 6 C pz - 20 0.446804 3 H s 39 0.372722 9 H s - 14 0.367686 2 C pz 29 -0.296871 6 C pz - 6 -0.210782 1 C s 9 0.172692 1 C pz - 32 -0.163599 6 C py 52 -0.159409 12 H s - - Vector 18 Occ=0.000000D+00 E= 1.078084D-01 - MO Center= -3.4D-01, 5.4D-01, -2.9D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.188743 10 C s 6 1.025717 1 C s - 39 -0.859270 9 H s 50 -0.705453 11 H s - 22 -0.698927 4 H s 20 -0.494433 3 H s - 30 0.467679 6 C s 37 -0.458974 8 H s - 52 -0.434265 12 H s 24 -0.421953 5 H s - - Vector 19 Occ=0.000000D+00 E= 1.502302D-01 - MO Center= 2.5D-01, 2.0D-01, 8.0D-03, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.945114 5 H s 52 0.879727 12 H s - 6 -0.752903 1 C s 39 -0.743588 9 H s - 37 0.670643 8 H s 46 -0.616763 10 C px - 30 -0.588057 6 C s 48 -0.500966 10 C pz - 31 -0.452260 6 C px 50 -0.451516 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.661606D-01 - MO Center= 3.0D-01, 1.1D-01, 6.2D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.018229 7 H s 50 0.857693 11 H s - 46 0.695446 10 C px 39 -0.646316 9 H s - 52 -0.633230 12 H s 32 0.626238 6 C py - 48 -0.542875 10 C pz 37 -0.525634 8 H s - 7 0.447581 1 C px 24 0.413263 5 H s - - Vector 21 Occ=0.000000D+00 E= 1.713697D-01 - MO Center= -3.2D-01, -1.8D-01, 3.9D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.986564 4 H s 37 0.889772 8 H s - 8 -0.871336 1 C py 24 -0.804596 5 H s - 39 -0.730895 9 H s 45 0.680684 10 C s - 30 -0.553132 6 C s 47 -0.512773 10 C py - 20 -0.453888 3 H s 32 -0.387716 6 C py - - Vector 22 Occ=0.000000D+00 E= 1.792655D-01 - MO Center= -8.3D-01, -1.9D-01, -1.3D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.866174 1 C s 20 -1.084386 3 H s - 22 -0.979481 4 H s 45 -0.958468 10 C s - 30 -0.639040 6 C s 50 0.513000 11 H s - 52 0.501963 12 H s 37 0.482078 8 H s - 24 -0.472387 5 H s 35 0.470484 7 H s - - Vector 23 Occ=0.000000D+00 E= 2.006804D-01 - MO Center= 6.7D-01, 6.6D-01, 1.1D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.428018 10 C s 30 1.307240 6 C s - 52 1.073422 12 H s 35 -0.914327 7 H s - 50 0.891365 11 H s 37 -0.741916 8 H s - 48 -0.611061 10 C pz 17 0.468454 2 C py - 15 0.393970 2 C s 39 -0.372940 9 H s - - Vector 24 Occ=0.000000D+00 E= 2.091468D-01 - MO Center= -9.6D-01, -6.1D-01, -1.7D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.307845 3 H s 9 1.201697 1 C pz - 24 -0.941289 5 H s 30 -0.696333 6 C s - 22 -0.610245 4 H s 39 -0.580984 9 H s - 15 0.516938 2 C s 50 0.461494 11 H s - 35 0.405744 7 H s 18 -0.395649 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.346432D-01 - MO Center= -4.6D-02, -4.6D-03, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.978168 7 H s 50 -0.917752 11 H s - 22 0.883393 4 H s 24 -0.819741 5 H s - 46 -0.819899 10 C px 8 -0.775404 1 C py - 52 0.716082 12 H s 32 0.599666 6 C py - 37 -0.595887 8 H s 45 -0.585279 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.565139D-01 - MO Center= -4.2D-01, 3.6D-02, 2.5D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.756033 2 C s 6 -1.180146 1 C s - 7 -1.086953 1 C px 47 0.976652 10 C py - 45 -0.921271 10 C s 16 -0.683254 2 C px - 30 -0.669363 6 C s 52 -0.526402 12 H s - 46 0.495758 10 C px 8 -0.437040 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.378955D-01 - MO Center= 3.5D-01, 4.5D-02, 3.8D-02, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.811587 2 C py 47 1.310214 10 C py - 32 -1.301181 6 C py 45 -1.240376 10 C s - 16 1.193120 2 C px 37 1.199075 8 H s - 7 1.166871 1 C px 35 -1.028282 7 H s - 6 0.990179 1 C s 31 -0.572005 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.055190D-01 - MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.928110 6 C s 16 2.696753 2 C px - 31 2.365700 6 C px 15 2.284911 2 C s - 17 -1.327517 2 C py 32 -1.307450 6 C py - 8 0.866094 1 C py 46 -0.740350 10 C px - 6 0.563447 1 C s 52 0.551188 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.496290D-01 - MO Center= -5.3D-01, 2.6D-01, -8.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.615188 1 C py 47 -0.558125 10 C py - 4 -0.489809 1 C py 46 -0.454537 10 C px - 42 0.393834 10 C px 23 0.351663 5 H s - 27 -0.335014 6 C px 51 0.335248 12 H s - 15 -0.321392 2 C s 9 -0.314899 1 C pz - - - center of mass - -------------- - x = 0.02896313 y = -0.00683460 z = 0.13575165 - - moments of inertia (a.u.) - ------------------ - 195.301742457926 -13.877472927313 -6.836792634359 - -13.877472927313 222.446345296551 42.965949181760 - -6.836792634359 42.965949181760 369.358180555537 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.205239 -0.055544 -0.055544 -0.094150 - 1 0 1 0 0.014113 -0.010819 -0.010819 0.035751 - 1 0 0 1 -0.132015 -1.819874 -1.819874 3.507732 - - 2 2 0 0 -19.108361 -73.705443 -73.705443 128.302525 - 2 1 1 0 0.337987 -4.804867 -4.804867 9.947721 - 2 1 0 1 -0.310282 -1.936121 -1.936121 3.561959 - 2 0 2 0 -19.325995 -65.313066 -65.313066 111.300138 - 2 0 1 1 0.134152 13.226538 13.226538 -26.318925 - 2 0 0 2 -21.202905 -20.126263 -20.126263 19.049620 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.423597 -1.318832 0.305647 -0.002344 0.002812 -0.006265 - 2 C 0.160519 -0.063129 0.438448 -0.002536 0.008157 -0.016503 - 3 H -2.971744 -1.799301 -1.656405 -0.006084 -0.002607 -0.003953 - 4 H -3.918418 -0.074558 1.031227 -0.002688 0.002112 -0.003105 - 5 H -2.349021 -3.058503 1.396094 0.005681 0.005223 -0.002023 - 6 C 2.379059 -1.254352 0.572495 0.002321 0.001727 -0.016618 - 7 H 2.507083 -3.201821 1.146687 -0.004089 0.006863 0.003444 - 8 H 4.099816 -0.165599 0.226928 0.000293 0.007025 -0.005317 - 9 H 0.380277 1.402936 -2.402007 0.017932 -0.057562 0.024261 - 10 C 0.172718 2.565897 -0.631998 -0.004823 0.012571 0.006405 - 11 H -1.480411 3.718844 -0.066677 -0.003853 0.009419 0.019528 - 12 H 1.906078 3.636257 -0.275667 0.000190 0.004261 0.000147 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -156.32605268340868 - neb: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 783.4 - Time prior to 1st pass: 783.4 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 171594 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.926D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 762552 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3627278781 -2.76D+02 1.73D-04 6.63D-05 784.1 - d= 0,ls=0.0,diis 2 -156.3627419040 -1.40D-05 3.30D-05 8.01D-07 784.4 - d= 0,ls=0.0,diis 3 -156.3627419795 -7.55D-08 1.48D-05 8.98D-07 784.7 - d= 0,ls=0.0,diis 4 -156.3627420931 -1.14D-07 4.29D-06 4.84D-08 784.9 - d= 0,ls=0.0,diis 5 -156.3627420980 -4.96D-09 1.65D-06 1.13D-08 785.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3627420995 -1.51D-09 2.77D-07 1.12D-10 785.5 - d= 0,ls=0.0,diis 7 -156.3627420995 -1.88D-11 1.13D-07 1.13D-11 785.8 - - - Total DFT energy = -156.362742099550 - One electron energy = -445.838595777224 - Coulomb energy = 194.192248548065 - Exchange-Corr. energy = -24.596872188198 - Nuclear repulsion energy = 119.880477317808 - - Numeric. integr. density = 31.999984307517 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009932D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985156 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.081372D-01 - MO Center= 6.0D-02, 5.2D-02, 3.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.339257 2 C s 45 0.252395 10 C s - 6 0.222389 1 C s 30 0.187268 6 C s - 11 0.168692 2 C s 10 -0.162002 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.912336D-01 - MO Center= -7.4D-01, -1.1D-01, 4.3D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535974 1 C s 45 -0.354554 10 C s - 1 -0.175795 1 C s 2 0.166477 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.770157D-01 - MO Center= 4.9D-01, 1.4D-01, 2.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.412276 6 C s 45 -0.401662 10 C s - 26 0.168864 6 C s 25 -0.161229 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.170385D-01 - MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476679 2 C s 30 -0.285719 6 C s - 45 -0.200773 10 C s 6 -0.185565 1 C s - 27 -0.183759 6 C px 43 -0.156271 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.525409D-01 - MO Center= 3.4D-01, -1.3D-01, 1.4D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.248572 6 C py 34 -0.163060 7 H s - 3 -0.161131 1 C px 32 0.156108 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.438408D-01 - MO Center= 7.5D-02, -1.1D-02, 9.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.203618 1 C py 27 0.197758 6 C px - 12 -0.160707 2 C px 42 -0.161418 10 C px - 43 -0.154658 10 C py 23 -0.153031 5 H s - 51 -0.150907 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.352085D-01 - MO Center= -4.4D-01, 3.8D-01, -2.2D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.249009 10 C pz 38 -0.178266 9 H s - 48 0.177270 10 C pz 5 0.169178 1 C pz - 39 -0.159620 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.867656D-01 - MO Center= -9.3D-01, 1.8D-02, -2.6D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.310128 1 C pz 9 0.247724 1 C pz - 19 -0.208546 3 H s 20 -0.196310 3 H s - 44 -0.193066 10 C pz 48 -0.153545 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.719685D-01 - MO Center= -3.2D-01, -3.8D-01, 2.4D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.221249 1 C py 27 -0.202649 6 C px - 3 -0.188552 1 C px 8 0.178551 1 C py - 23 -0.173801 5 H s 21 0.168357 4 H s - 22 0.165205 4 H s 24 -0.160585 5 H s - 36 -0.154419 8 H s 37 -0.152548 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.614202D-01 - MO Center= 8.2D-02, 7.3D-01, -8.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.276375 10 C px 12 -0.237831 2 C px - 46 0.228036 10 C px 51 0.184792 12 H s - 52 0.184540 12 H s 3 0.174466 1 C px - 27 0.163330 6 C px 50 -0.159615 11 H s - 49 -0.151469 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.305836D-01 - MO Center= 1.9D-01, -4.7D-02, 8.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.278759 2 C py 43 -0.236520 10 C py - 17 0.191886 2 C py 47 -0.182456 10 C py - 4 -0.171896 1 C py 28 -0.167915 6 C py - 35 0.163921 7 H s 3 -0.155916 1 C px - 44 0.156617 10 C pz - - Vector 16 Occ=2.000000D+00 E=-2.379455D-01 - MO Center= 5.6D-01, -2.7D-01, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.366505 6 C pz 29 0.338830 6 C pz - 18 0.316163 2 C pz 14 0.298889 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.281750D-02 - MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606445 6 C pz 18 0.583061 2 C pz - 20 0.398515 3 H s 14 0.358651 2 C pz - 39 0.346901 9 H s 29 -0.316967 6 C pz - 17 0.177964 2 C py 32 -0.168760 6 C py - 6 -0.158847 1 C s 9 0.152036 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.171283D-01 - MO Center= -3.3D-01, 2.6D-01, -9.7D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.249600 1 C s 45 1.172585 10 C s - 22 -0.723743 4 H s 50 -0.653880 11 H s - 52 -0.627634 12 H s 39 -0.621770 9 H s - 24 -0.618448 5 H s 30 0.604776 6 C s - 20 -0.581965 3 H s 37 -0.568020 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.584902D-01 - MO Center= 1.4D-02, 5.1D-01, -2.8D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.924796 12 H s 46 -0.811696 10 C px - 37 0.700111 8 H s 50 -0.701458 11 H s - 24 0.679219 5 H s 22 -0.665553 4 H s - 39 -0.589490 9 H s 30 -0.511322 6 C s - 7 -0.494208 1 C px 8 0.467620 1 C py - - Vector 20 Occ=0.000000D+00 E= 1.689198D-01 - MO Center= 3.5D-01, -6.3D-01, 3.1D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.148116 7 H s 32 0.773222 6 C py - 24 0.743240 5 H s 37 -0.730156 8 H s - 8 0.659916 1 C py 50 0.458897 11 H s - 22 -0.406343 4 H s 52 -0.357151 12 H s - 6 0.355043 1 C s 46 0.327404 10 C px - - Vector 21 Occ=0.000000D+00 E= 1.798626D-01 - MO Center= -2.5D-03, -1.8D-01, -1.8D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.067993 6 C s 37 -0.853413 8 H s - 20 0.807754 3 H s 6 -0.702309 1 C s - 39 0.703084 9 H s 24 0.695096 5 H s - 50 -0.630214 11 H s 8 0.561651 1 C py - 35 -0.555409 7 H s 22 -0.501695 4 H s - - Vector 22 Occ=0.000000D+00 E= 1.835708D-01 - MO Center= -7.5D-01, 3.5D-01, -3.5D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.708361 1 C s 45 -1.610443 10 C s - 39 1.056178 9 H s 22 -0.884246 4 H s - 20 -0.743261 3 H s 24 -0.676636 5 H s - 52 0.677764 12 H s 50 0.526785 11 H s - 48 0.398793 10 C pz 7 -0.275425 1 C px - - Vector 23 Occ=0.000000D+00 E= 2.028774D-01 - MO Center= -5.3D-02, -2.2D-01, 1.3D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.344610 6 C s 35 -0.868175 7 H s - 20 -0.837250 3 H s 9 -0.824915 1 C pz - 45 -0.796041 10 C s 22 0.718528 4 H s - 37 -0.672035 8 H s 52 0.611213 12 H s - 50 0.564536 11 H s 48 -0.491181 10 C pz - - Vector 24 Occ=0.000000D+00 E= 2.082110D-01 - MO Center= -7.3D-01, 5.7D-01, -3.9D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.028790 11 H s 20 0.992454 3 H s - 39 -0.997207 9 H s 48 -0.875258 10 C pz - 9 0.852168 1 C pz 22 -0.633026 4 H s - 45 -0.561658 10 C s 52 0.521122 12 H s - 24 -0.456869 5 H s 47 -0.432943 10 C py - - Vector 25 Occ=0.000000D+00 E= 2.327160D-01 - MO Center= 4.6D-02, 5.1D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.952536 5 H s 52 -0.942721 12 H s - 35 -0.847206 7 H s 46 0.847898 10 C px - 8 0.796904 1 C py 22 -0.779498 4 H s - 50 0.750782 11 H s 15 -0.646382 2 C s - 37 0.640093 8 H s 45 0.584876 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.567969D-01 - MO Center= -3.5D-01, 8.4D-02, -5.5D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.805356 2 C s 6 -1.126398 1 C s - 7 -1.055930 1 C px 45 -1.020799 10 C s - 47 0.998595 10 C py 30 -0.738579 6 C s - 16 -0.637825 2 C px 52 -0.458479 12 H s - 46 0.452763 10 C px 8 -0.447077 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.436712D-01 - MO Center= 2.8D-01, 3.3D-02, 3.8D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.855575 2 C py 32 -1.301065 6 C py - 47 1.266190 10 C py 16 1.234967 2 C px - 7 1.224349 1 C px 37 1.180969 8 H s - 45 -1.173309 10 C s 35 -1.039813 7 H s - 6 1.025204 1 C s 31 -0.588548 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.187495D-01 - MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.933552 6 C s 16 2.724630 2 C px - 31 2.441712 6 C px 15 2.282361 2 C s - 17 -1.360001 2 C py 32 -1.321714 6 C py - 8 0.906873 1 C py 46 -0.767361 10 C px - 52 0.584195 12 H s 6 0.555441 1 C s - - Vector 29 Occ=0.000000D+00 E= 6.526246D-01 - MO Center= -4.5D-01, 1.6D-01, -3.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.580134 1 C py 46 -0.492688 10 C px - 4 -0.465983 1 C py 47 -0.405514 10 C py - 42 0.401702 10 C px 27 -0.379925 6 C px - 23 0.370485 5 H s 51 0.335395 12 H s - 7 -0.291589 1 C px 31 0.292486 6 C px - - - center of mass - -------------- - x = 0.01656589 y = 0.00837881 z = 0.10293263 - - moments of inertia (a.u.) - ------------------ - 200.913198147122 -13.775881671712 -9.393542173538 - -13.775881671712 225.389191130512 49.590689593748 - -9.393542173538 49.590689593748 369.885942866455 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.173916 0.222673 0.222673 -0.619263 - 1 0 1 0 0.038834 -0.356505 -0.356505 0.751844 - 1 0 0 1 -0.166212 -1.268437 -1.268437 2.370662 - - 2 2 0 0 -19.039098 -73.336350 -73.336350 127.633602 - 2 1 1 0 0.240562 -4.736793 -4.736793 9.714148 - 2 1 0 1 -0.180188 -2.656779 -2.656779 5.133370 - 2 0 2 0 -19.178759 -66.146751 -66.146751 113.114742 - 2 0 1 1 -0.261163 15.335871 15.335871 -30.932906 - 2 0 0 2 -20.890769 -21.305709 -21.305709 21.720649 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.416601 -1.330998 0.305942 -0.001830 0.001508 -0.002690 - 2 C 0.159923 -0.058561 0.355505 -0.000765 0.002387 0.002581 - 3 H -3.044916 -1.637602 -1.664973 -0.004081 -0.001227 -0.003340 - 4 H -3.872186 -0.146173 1.195159 -0.002476 0.001829 -0.002383 - 5 H -2.327436 -3.164668 1.242191 0.002877 0.002315 -0.001529 - 6 C 2.372979 -1.225146 0.637637 0.000979 0.002032 -0.004514 - 7 H 2.511951 -3.201923 1.148360 -0.002293 0.001487 -0.000183 - 8 H 4.101332 -0.165932 0.254569 0.000180 0.005573 -0.005679 - 9 H -0.060283 2.042041 -2.722175 0.005913 -0.021071 0.009079 - 10 C 0.144546 2.566329 -0.731063 0.000456 0.001361 0.003379 - 11 H -1.417250 3.729245 -0.025244 0.000728 0.001391 0.005223 - 12 H 1.924444 3.587115 -0.465353 0.000311 0.002414 0.000057 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -156.36274209954968 - neb: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 786.5 - Time prior to 1st pass: 786.5 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214460 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.914D+05 #integrals = 8.792D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143697 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3712115456 -2.76D+02 7.42D-05 1.34D-05 787.2 - d= 0,ls=0.0,diis 2 -156.3712147603 -3.21D-06 1.73D-05 2.85D-07 787.5 - d= 0,ls=0.0,diis 3 -156.3712147769 -1.65D-08 8.74D-06 3.16D-07 787.8 - d= 0,ls=0.0,diis 4 -156.3712148170 -4.01D-08 1.90D-06 1.12D-08 788.1 - d= 0,ls=0.0,diis 5 -156.3712148183 -1.30D-09 5.51D-07 1.76D-09 788.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3712148185 -2.32D-10 9.64D-08 1.93D-11 788.6 - d= 0,ls=0.0,diis 7 -156.3712148185 -3.01D-12 6.14D-08 2.68D-12 788.9 - - - Total DFT energy = -156.371214818507 - One electron energy = -444.920983447101 - Coulomb energy = 193.727518871902 - Exchange-Corr. energy = -24.589623389308 - Nuclear repulsion energy = 119.411873146001 - - Numeric. integr. density = 31.999982127822 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010123D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985101 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.041609D-01 - MO Center= 4.9D-02, 1.8D-02, 2.2D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.333343 2 C s 45 0.244210 10 C s - 6 0.233592 1 C s 30 0.197007 6 C s - 11 0.171118 2 C s 10 -0.162043 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.900622D-01 - MO Center= -6.7D-01, 6.3D-02, -7.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.507879 1 C s 45 -0.405807 10 C s - 1 -0.166533 1 C s 2 0.157640 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.784117D-01 - MO Center= 4.3D-01, 3.6D-02, 3.8D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.414022 6 C s 45 -0.361663 10 C s - 6 -0.210969 1 C s 26 0.171154 6 C s - 25 -0.162622 6 C s 12 0.157163 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.188374D-01 - MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468718 2 C s 30 -0.284201 6 C s - 45 -0.190851 10 C s 6 -0.185458 1 C s - 27 -0.184089 6 C px 43 -0.154293 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.520562D-01 - MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.249811 6 C py 3 -0.173418 1 C px - 34 -0.160685 7 H s 32 0.159747 6 C py - 13 0.152359 2 C py - - Vector 10 Occ=2.000000D+00 E=-4.432205D-01 - MO Center= 7.8D-02, -6.4D-02, 7.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.217004 1 C py 27 0.205096 6 C px - 12 -0.176604 2 C px 42 -0.170365 10 C px - 8 0.156372 1 C py 23 -0.155224 5 H s - - Vector 11 Occ=2.000000D+00 E=-4.314238D-01 - MO Center= -6.1D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.243647 10 C pz 5 0.217518 1 C pz - 48 0.178608 10 C pz 9 0.159586 1 C pz - 38 -0.157883 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.845085D-01 - MO Center= -8.9D-01, 3.1D-01, -2.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.283938 1 C pz 44 -0.241074 10 C pz - 9 0.227261 1 C pz 48 -0.192561 10 C pz - 19 -0.183029 3 H s 20 -0.168987 3 H s - 38 0.165123 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.702746D-01 - MO Center= -2.9D-01, -3.4D-01, 1.7D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.230050 1 C py 23 -0.192083 5 H s - 8 0.185037 1 C py 24 -0.180765 5 H s - 42 0.173907 10 C px 27 -0.172125 6 C px - 3 -0.158568 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.638093D-01 - MO Center= 8.4D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.259502 10 C px 12 0.240815 2 C px - 46 -0.216505 10 C px 3 -0.182489 1 C px - 27 -0.182184 6 C px 51 -0.162567 12 H s - 52 -0.157885 12 H s 16 0.151345 2 C px - - Vector 15 Occ=2.000000D+00 E=-3.334957D-01 - MO Center= 2.1D-01, -9.3D-02, 7.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.259537 2 C py 43 -0.242221 10 C py - 47 -0.187757 10 C py 3 -0.182685 1 C px - 17 0.178125 2 C py 4 -0.167149 1 C py - 28 -0.162726 6 C py 35 0.158180 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.409699D-01 - MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.364829 6 C pz 29 0.336769 6 C pz - 18 0.303119 2 C pz 14 0.294747 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.516057D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.611686 6 C pz 18 0.581066 2 C pz - 14 0.356830 2 C pz 20 0.331736 3 H s - 29 -0.325105 6 C pz 39 0.309289 9 H s - 22 -0.205135 4 H s 17 0.195814 2 C py - 50 -0.187428 11 H s 32 -0.184960 6 C py - - Vector 18 Occ=0.000000D+00 E= 1.185809D-01 - MO Center= -2.9D-01, 2.0D-01, -8.6D-02, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.255005 1 C s 45 1.197883 10 C s - 52 -0.676294 12 H s 22 -0.668721 4 H s - 24 -0.661623 5 H s 30 0.651170 6 C s - 50 -0.632827 11 H s 20 -0.613135 3 H s - 39 -0.603433 9 H s 37 -0.558821 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.576947D-01 - MO Center= -1.6D-01, 4.1D-01, -8.3D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.869904 12 H s 46 0.825536 10 C px - 22 0.690880 4 H s 24 -0.687888 5 H s - 50 0.690795 11 H s 39 0.622386 9 H s - 37 -0.613540 8 H s 20 0.536474 3 H s - 8 -0.519051 1 C py 7 0.496363 1 C px - - Vector 20 Occ=0.000000D+00 E= 1.671756D-01 - MO Center= 4.2D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.061733 7 H s 37 -0.852588 8 H s - 32 0.748991 6 C py 24 0.676227 5 H s - 8 0.639941 1 C py 6 0.478245 1 C s - 45 -0.458598 10 C s 22 -0.424538 4 H s - 50 0.393555 11 H s 52 -0.387743 12 H s - - Vector 21 Occ=0.000000D+00 E= 1.834327D-01 - MO Center= -7.7D-01, 2.1D-01, -2.4D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.735121 1 C s 45 -1.560717 10 C s - 24 -0.888229 5 H s 20 -0.832460 3 H s - 39 0.827751 9 H s 50 0.727119 11 H s - 22 -0.682684 4 H s 52 0.672362 12 H s - 47 -0.289043 10 C py 37 0.252427 8 H s - - Vector 22 Occ=0.000000D+00 E= 1.877808D-01 - MO Center= 2.9D-01, -2.1D-02, -1.8D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.280907 6 C s 39 0.836291 9 H s - 37 -0.825212 8 H s 45 -0.800875 10 C s - 35 -0.772201 7 H s 48 0.580917 10 C pz - 52 0.581936 12 H s 22 -0.572197 4 H s - 20 0.563205 3 H s 24 0.512463 5 H s - - Vector 23 Occ=0.000000D+00 E= 2.002587D-01 - MO Center= -3.5D-01, -2.3D-01, 1.4D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.212258 6 C s 9 -0.919709 1 C pz - 20 -0.899699 3 H s 22 0.877318 4 H s - 35 -0.767905 7 H s 37 -0.601516 8 H s - 45 -0.600562 10 C s 50 0.569420 11 H s - 48 -0.525362 10 C pz 52 0.476192 12 H s - - Vector 24 Occ=0.000000D+00 E= 2.056106D-01 - MO Center= -7.9D-01, 7.6D-01, -3.8D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -1.122087 11 H s 39 1.058997 9 H s - 48 0.961032 10 C pz 20 -0.885528 3 H s - 22 0.781803 4 H s 9 -0.754463 1 C pz - 47 0.418500 10 C py 45 0.323974 10 C s - 30 -0.307786 6 C s 52 -0.299244 12 H s - - Vector 25 Occ=0.000000D+00 E= 2.344013D-01 - MO Center= 1.6D-01, 4.3D-02, 1.1D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.046375 12 H s 24 1.007907 5 H s - 46 0.868219 10 C px 35 -0.761459 7 H s - 8 0.750107 1 C py 37 0.711610 8 H s - 22 -0.626061 4 H s 50 0.565959 11 H s - 32 -0.508886 6 C py 45 0.511058 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.514993D-01 - MO Center= -3.4D-01, 1.1D-01, -7.6D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.823761 2 C s 6 -1.113261 1 C s - 45 -1.030602 10 C s 7 -0.995195 1 C px - 47 0.995076 10 C py 30 -0.732059 6 C s - 16 -0.631832 2 C px 8 -0.515999 1 C py - 46 0.343404 10 C px 52 -0.310178 12 H s - - Vector 27 Occ=0.000000D+00 E= 3.446346D-01 - MO Center= 2.3D-01, -2.1D-02, 3.8D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.905199 2 C py 32 -1.280647 6 C py - 7 1.269834 1 C px 47 1.244321 10 C py - 16 1.223666 2 C px 37 1.145223 8 H s - 45 -1.143359 10 C s 6 1.075246 1 C s - 35 -1.075254 7 H s 31 -0.655034 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.303414D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.891308 6 C s 16 2.686013 2 C px - 31 2.479254 6 C px 15 2.300075 2 C s - 17 -1.382386 2 C py 32 -1.313851 6 C py - 8 0.916437 1 C py 46 -0.792033 10 C px - 52 0.627359 12 H s 18 0.618881 2 C pz - - Vector 29 Occ=0.000000D+00 E= 6.506911D-01 - MO Center= -4.6D-01, 2.1D-01, -9.0D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.614680 1 C py 46 -0.571189 10 C px - 4 -0.483604 1 C py 42 0.441198 10 C px - 23 0.372153 5 H s 51 0.348609 12 H s - 27 -0.340569 6 C px 47 -0.334850 10 C py - 43 0.271778 10 C py 15 -0.260921 2 C s - - - center of mass - -------------- - x = 0.01716122 y = 0.01147601 z = 0.04480603 - - moments of inertia (a.u.) - ------------------ - 207.676659383198 -12.960579569401 -11.226193702666 - -12.960579569401 225.232924519032 54.077498833125 - -11.226193702666 54.077498833125 372.092605028907 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.172261 0.247317 0.247317 -0.666894 - 1 0 1 0 0.061320 -0.448825 -0.448825 0.958969 - 1 0 0 1 -0.114204 -0.439289 -0.439289 0.764374 - - 2 2 0 0 -19.015382 -72.614562 -72.614562 126.213743 - 2 1 1 0 0.183310 -4.474752 -4.474752 9.132813 - 2 1 0 1 -0.018999 -3.249959 -3.249959 6.480919 - 2 0 2 0 -19.124053 -67.707330 -67.707330 116.290607 - 2 0 1 1 -0.459141 16.768995 16.768995 -33.997131 - 2 0 0 2 -20.777274 -21.952084 -21.952084 23.126894 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.386022 -1.361728 0.280093 -0.001247 0.000630 -0.000708 - 2 C 0.176181 -0.067602 0.196666 -0.000105 0.000867 0.003408 - 3 H -3.168575 -1.522806 -1.644544 -0.001816 -0.000442 -0.001676 - 4 H -3.751121 -0.254977 1.387166 -0.001698 0.001048 -0.000864 - 5 H -2.237109 -3.261672 1.077154 0.000902 0.000428 -0.000841 - 6 C 2.371783 -1.221294 0.641922 0.000874 0.000884 -0.000553 - 7 H 2.474986 -3.188773 1.211786 -0.001068 -0.000262 -0.000837 - 8 H 4.137497 -0.204341 0.354599 0.000287 0.003181 -0.003151 - 9 H -0.442693 2.420111 -2.816926 0.001248 -0.007502 0.001824 - 10 C 0.112575 2.596349 -0.826127 0.001066 -0.000558 0.002112 - 11 H -1.284971 3.768508 0.156754 0.000697 0.000224 0.000789 - 12 H 1.957988 3.528565 -0.716938 0.000861 0.001502 0.000498 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -156.37121481850662 - neb: sum0,sum0_old= 6.2672879355121225E-002 7.8913590382603496E-002 1 T 0.10000000000000002 - - neb: Path Energy # 3 - ---------------------------- - neb: 1 -156.37324321788495 - neb: 2 -156.37125568650652 - neb: 3 -156.36293241231374 - neb: 4 -156.32775852207504 - neb: 5 -156.23225226723713 - neb: 6 -156.23002245724911 - neb: 7 -156.32605268340868 - neb: 8 -156.36274209954968 - neb: 9 -156.37121481850662 - neb: 10 -156.37318706516635 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 12 - energy= -156.37324321788495 -C -1.300280 -0.634751 0.116911 -C 0.005174 0.129343 0.001902 -H -1.454897 -1.265552 -0.768832 -H -2.152852 0.043728 0.214701 -H -1.280033 -1.299489 0.991016 -C 1.245583 -0.732863 -0.136895 -H 1.348056 -1.399920 0.729643 -H 2.149766 -0.122068 -0.215375 -H 1.173544 -1.367715 -1.030273 -C 0.058497 1.462640 0.021371 -H -0.837380 2.067801 0.121336 -H 0.999949 1.996997 -0.061952 - 12 - energy= -156.37125568650652 -C -1.297081 -0.658282 0.143481 -C -0.006120 0.134780 0.083340 -H -1.453379 -1.194247 -0.806604 -H -2.153970 -0.002456 0.313152 -H -1.257474 -1.421374 0.932711 -C 1.230125 -0.708674 -0.106705 -H 1.297456 -1.512761 0.635928 -H 2.148135 -0.113938 -0.067083 -H 1.137006 -1.157915 -1.103573 -C 0.059106 1.464232 0.018239 -H -0.826597 2.088501 0.059495 -H 1.021730 1.950191 -0.124989 - 12 - energy= -156.36293241231374 -C -1.294967 -0.676908 0.160767 -C -0.018034 0.144055 0.164576 -H -1.472271 -1.110778 -0.840813 -H -2.148304 -0.048745 0.415348 -H -1.229630 -1.526854 0.853463 -C 1.219075 -0.675765 -0.068295 -H 1.257653 -1.586070 0.541130 -H 2.148011 -0.114313 0.066344 -H 1.069542 -0.876998 -1.132400 -C 0.058084 1.465043 0.016088 -H -0.818113 2.099717 0.024727 -H 1.035937 1.912141 -0.167511 - 12 - energy= -156.32775852207504 -C -1.290390 -0.685389 0.160055 -C -0.024270 0.156381 0.204803 -H -1.525546 -1.034265 -0.864897 -H -2.117708 -0.072852 0.509562 -H -1.196078 -1.590343 0.775973 -C 1.222658 -0.647765 -0.031353 -H 1.243185 -1.615553 0.508243 -H 2.155325 -0.109023 0.162225 -H 0.891641 -0.475659 -1.089012 -C 0.052356 1.468618 -0.020598 -H -0.819549 2.097256 0.024341 -H 1.038315 1.910130 -0.185303 - 12 - energy= -156.23225226723713 -C -1.290375 -0.689234 0.156564 -C 0.011294 0.114174 0.144339 -H -1.581673 -1.016855 -0.854400 -H -2.083493 -0.052545 0.547302 -H -1.197517 -1.589973 0.774317 -C 1.254218 -0.676201 0.063604 -H 1.265081 -1.655401 0.576602 -H 2.177893 -0.107816 0.157978 -H 0.593301 -0.087547 -1.078793 -C 0.051998 1.459294 -0.111457 -H -0.822467 2.062303 0.029611 -H 1.032100 1.929209 -0.179531 - 12 - energy= -156.23002245724911 -C -1.285819 -0.697006 0.157669 -C 0.073701 0.005323 0.157137 -H -1.588048 -1.005406 -0.855613 -H -2.073657 -0.040862 0.544644 -H -1.213136 -1.591567 0.775677 -C 1.261935 -0.679879 0.211893 -H 1.295190 -1.678190 0.602592 -H 2.179203 -0.098569 0.128960 -H 0.370925 0.303409 -1.135963 -C 0.069197 1.421132 -0.250137 -H -0.817111 2.020283 0.016355 -H 1.019653 1.941006 -0.152823 - 12 - energy= -156.32605268340868 -C -1.282512 -0.697896 0.161741 -C 0.084943 -0.033406 0.232016 -H -1.572579 -0.952148 -0.876532 -H -2.073536 -0.039455 0.545702 -H -1.243048 -1.618490 0.738781 -C 1.258943 -0.663774 0.302951 -H 1.326691 -1.694330 0.606800 -H 2.169528 -0.087631 0.120085 -H 0.201234 0.742402 -1.271087 -C 0.091398 1.357813 -0.334439 -H -0.783399 1.967927 -0.035284 -H 1.008652 1.924224 -0.145876 - 12 - energy= -156.36274209954968 -C -1.278810 -0.704334 0.161898 -C 0.084628 -0.030989 0.188125 -H -1.611300 -0.866581 -0.881065 -H -2.049072 -0.077352 0.632451 -H -1.231626 -1.674669 0.657339 -C 1.255726 -0.648319 0.337423 -H 1.329267 -1.694384 0.607686 -H 2.170331 -0.087807 0.134712 -H -0.031900 1.080601 -1.440512 -C 0.076491 1.358042 -0.386862 -H -0.749976 1.973431 -0.013358 -H 1.018372 1.898219 -0.246254 - 12 - energy= -156.37121481850662 -C -1.262628 -0.720595 0.148219 -C 0.093231 -0.035774 0.104071 -H -1.676737 -0.805834 -0.870255 -H -1.985007 -0.134928 0.734056 -H -1.183827 -1.726002 0.570005 -C 1.255093 -0.646281 0.339690 -H 1.309706 -1.687425 0.641249 -H 2.189468 -0.108132 0.187646 -H -0.234263 1.280667 -1.490652 -C 0.059572 1.373928 -0.437167 -H -0.679977 1.994208 0.082951 -H 1.036122 1.867235 -0.379387 - 12 - energy= -156.37318706516635 -C -1.243162 -0.741046 0.129202 -C 0.103882 -0.041990 0.021709 -H -1.744537 -0.764197 -0.850658 -H -1.902981 -0.197267 0.822613 -H -1.133470 -1.770882 0.487565 -C 1.252389 -0.644960 0.342810 -H 1.276601 -1.672745 0.698321 -H 2.209763 -0.132513 0.261731 -H -0.401488 1.431839 -1.480581 -C 0.050010 1.392581 -0.477357 -H -0.574854 2.007810 0.188115 -H 1.051000 1.838961 -0.526409 - - neb: imax,Gmax= 98 0.11678584088871098 - - NEB Method - algorithm = 0 - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 12 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+01 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 3 -156.323537 -156.232252 -156.373243 -156.230022 1.16786 0.00695 0.00169 0.05026 11670.4 - - - neb: iteration # 4 4 - neb: using fixed point - neb: ||,= 6.0731575637622950E-002 0.13714796656146752 - neb: running internal beads - neb: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 789.6 - Time prior to 1st pass: 789.6 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214460 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.917D+05 #integrals = 8.763D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143697 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3711634311 -2.76D+02 1.04D-04 2.74D-05 790.4 - d= 0,ls=0.0,diis 2 -156.3711690494 -5.62D-06 4.05D-05 2.44D-06 790.7 - d= 0,ls=0.0,diis 3 -156.3711691203 -7.09D-08 2.04D-05 2.12D-06 791.0 - d= 0,ls=0.0,diis 4 -156.3711693832 -2.63D-07 3.86D-06 5.59D-08 791.3 - d= 0,ls=0.0,diis 5 -156.3711693901 -6.88D-09 9.74D-07 4.52D-09 791.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3711693907 -6.02D-10 2.00D-07 8.75D-11 791.8 - d= 0,ls=0.0,diis 7 -156.3711693907 -1.14D-11 1.13D-07 8.69D-12 792.1 - - - Total DFT energy = -156.371169390737 - One electron energy = -445.239822645246 - Coulomb energy = 193.890212614870 - Exchange-Corr. energy = -24.596310576997 - Nuclear repulsion energy = 119.574751216636 - - Numeric. integr. density = 31.999982466326 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010074D+01 - MO Center= 5.9D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985096 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.049855D-01 - MO Center= 2.4D-02, 5.0D-02, 2.3D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332981 2 C s 30 0.243925 6 C s - 6 0.234406 1 C s 45 0.195960 10 C s - 11 0.171138 2 C s 10 -0.162112 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.905105D-01 - MO Center= -2.9D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.506432 1 C s 30 -0.408106 6 C s - 1 -0.166029 1 C s 2 0.157105 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.788002D-01 - MO Center= 2.3D-01, 3.7D-01, -5.9D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.414435 10 C s 30 -0.359052 6 C s - 6 -0.212555 1 C s 13 0.196556 2 C py - 41 0.171504 10 C s 40 -0.162975 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.189581D-01 - MO Center= 2.0D-02, 4.5D-01, 1.7D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468918 2 C s 45 -0.283557 10 C s - 43 -0.209138 10 C py 30 -0.190642 6 C s - 6 -0.186789 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.524980D-01 - MO Center= 1.8D-02, 4.8D-01, 3.3D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.271569 10 C px 12 0.205424 2 C px - 28 0.183681 6 C py 46 0.175549 10 C px - 49 -0.159803 11 H s 4 -0.155619 1 C py - - Vector 10 Occ=2.000000D+00 E=-4.437186D-01 - MO Center= -3.9D-02, 1.3D-01, 5.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.227067 2 C py 43 -0.210670 10 C py - 27 0.206674 6 C px 3 -0.184018 1 C px - 21 0.155705 4 H s 17 0.152491 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.319731D-01 - MO Center= 5.0D-02, -7.6D-01, -5.3D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.259986 6 C pz 5 0.236627 1 C pz - 33 0.190408 6 C pz 9 0.173332 1 C pz - 14 0.158243 2 C pz 38 -0.157704 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.847042D-01 - MO Center= -1.8D-01, -9.4D-01, -8.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.292345 1 C pz 29 -0.262605 6 C pz - 9 0.234042 1 C pz 33 -0.210544 6 C pz - 19 -0.183843 3 H s 20 -0.169413 3 H s - 38 0.165381 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.703603D-01 - MO Center= -4.6D-01, -1.6D-02, 1.2D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.264008 1 C py 8 0.208685 1 C py - 42 0.197642 10 C px 21 0.190747 4 H s - 22 0.179013 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.641524D-01 - MO Center= 5.2D-01, -2.2D-01, 2.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -0.274539 6 C py 13 0.261408 2 C py - 43 -0.236652 10 C py 32 -0.221805 6 C py - 17 0.164655 2 C py 36 -0.161304 8 H s - 37 -0.156098 8 H s 4 -0.154356 1 C py - - Vector 15 Occ=2.000000D+00 E=-3.335941D-01 - MO Center= 7.9D-03, 2.5D-01, 2.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.294528 2 C px 3 -0.240390 1 C px - 27 -0.232113 6 C px 16 0.203347 2 C px - 7 -0.193789 1 C px 31 -0.183619 6 C px - 42 -0.179755 10 C px 50 0.157193 11 H s - 46 -0.153005 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.409367D-01 - MO Center= 2.5D-02, 6.4D-01, 3.2D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.375861 10 C pz 44 0.347993 10 C pz - 18 0.313105 2 C pz 14 0.309029 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.541906D-02 - MO Center= 1.4D-03, 5.6D-01, 3.1D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635027 10 C pz 18 0.615594 2 C pz - 14 0.373506 2 C pz 44 -0.339249 10 C pz - 20 0.334652 3 H s 39 0.310880 9 H s - 24 -0.204179 5 H s 35 -0.188501 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.187861D-01 - MO Center= 1.5D-02, -3.5D-01, 6.3D-03, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.255408 1 C s 30 1.198967 6 C s - 37 -0.676079 8 H s 24 -0.671047 5 H s - 22 -0.660643 4 H s 45 0.650959 10 C s - 35 -0.634396 7 H s 20 -0.613846 3 H s - 39 -0.603872 9 H s 52 -0.558850 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.579967D-01 - MO Center= 2.6D-01, -3.4D-01, 4.4D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.869901 8 H s 8 -0.726005 1 C py - 32 -0.722390 6 C py 35 -0.699879 7 H s - 22 0.689384 4 H s 24 -0.690675 5 H s - 39 -0.616608 9 H s 52 0.617422 12 H s - 20 -0.537565 3 H s 45 -0.456459 10 C s - - Vector 20 Occ=0.000000D+00 E= 1.677916D-01 - MO Center= -2.9D-01, 7.1D-01, 7.6D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.068742 11 H s 52 -0.855996 12 H s - 46 0.825365 10 C px 22 0.685183 4 H s - 7 0.638107 1 C px 31 0.480017 6 C px - 6 0.460611 1 C s 30 -0.448843 6 C s - 24 -0.428490 5 H s 37 -0.396095 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.840297D-01 - MO Center= -2.4D-01, -7.9D-01, -7.5D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.754147 1 C s 30 -1.548035 6 C s - 22 -0.899379 4 H s 20 -0.859437 3 H s - 39 0.797426 9 H s 35 0.753826 7 H s - 24 -0.663518 5 H s 37 0.652910 8 H s - 7 -0.326438 1 C px 16 0.297064 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.881603D-01 - MO Center= 1.6D-01, 1.6D-01, -2.2D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.247189 10 C s 39 0.874527 9 H s - 30 -0.846010 6 C s 52 -0.795460 12 H s - 50 -0.764673 11 H s 33 0.675015 6 C pz - 24 -0.624063 5 H s 37 0.594813 8 H s - 9 0.573669 1 C pz 20 0.560436 3 H s - - Vector 23 Occ=0.000000D+00 E= 2.010389D-01 - MO Center= -3.9D-01, -7.6D-02, 1.2D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.253746 10 C s 9 -0.924712 1 C pz - 20 -0.886686 3 H s 24 0.859183 5 H s - 50 -0.782905 11 H s 52 -0.630988 12 H s - 30 -0.610332 6 C s 35 0.555989 7 H s - 33 -0.534962 6 C pz 37 0.490866 8 H s - - Vector 24 Occ=0.000000D+00 E= 2.062025D-01 - MO Center= 2.7D-01, -1.1D+00, -9.1D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 -1.117370 7 H s 39 1.073597 9 H s - 33 1.046372 6 C pz 20 -0.887744 3 H s - 9 -0.789896 1 C pz 24 0.781811 5 H s - 30 0.316896 6 C s 37 -0.302055 8 H s - 45 -0.295599 10 C s 29 0.269255 6 C pz - - Vector 25 Occ=0.000000D+00 E= 2.351779D-01 - MO Center= 1.0D-01, 1.5D-01, 1.0D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -1.055319 8 H s 22 1.007359 4 H s - 32 0.927888 6 C py 8 -0.800040 1 C py - 50 -0.758809 11 H s 52 0.723007 12 H s - 24 -0.630323 5 H s 46 -0.633138 10 C px - 35 0.577433 7 H s 30 0.502533 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.528212D-01 - MO Center= -8.5D-02, -3.4D-01, 2.4D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.846250 2 C s 6 -1.134848 1 C s - 31 1.049325 6 C px 30 -1.042050 6 C s - 7 -0.976002 1 C px 45 -0.727630 10 C s - 17 -0.701296 2 C py 8 -0.563439 1 C py - 47 0.376442 10 C py 52 0.297529 12 H s - - Vector 27 Occ=0.000000D+00 E= 3.454155D-01 - MO Center= 8.1D-02, 2.2D-01, 7.0D-03, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.329093 2 C px 46 -1.472870 10 C px - 30 -1.146456 6 C s 52 1.145896 12 H s - 6 1.090251 1 C s 50 -1.076405 11 H s - 32 -0.983551 6 C py 31 0.951370 6 C px - 8 0.943292 1 C py 7 0.925120 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.305302D-01 - MO Center= 4.7D-02, 1.2D+00, 2.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.091868 2 C py 45 -2.903678 10 C s - 47 2.844091 10 C py 15 2.303153 2 C s - 7 0.880351 1 C px 31 -0.861949 6 C px - 37 0.628078 8 H s 22 0.603063 4 H s - 6 0.501661 1 C s 50 -0.414900 11 H s - - Vector 29 Occ=0.000000D+00 E= 6.510493D-01 - MO Center= -6.1D-02, -5.0D-01, 2.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.581490 6 C px 8 0.511447 1 C py - 27 -0.464821 6 C px 7 -0.450674 1 C px - 3 0.397202 1 C px 21 -0.372275 4 H s - 43 0.363296 10 C py 36 -0.349803 8 H s - 4 -0.328568 1 C py 32 0.313973 6 C py - - - center of mass - -------------- - x = -0.00895947 y = 0.04792479 z = 0.05141974 - - moments of inertia (a.u.) - ------------------ - 200.728060862422 -3.950499915860 18.663111151286 - -3.950499915860 213.874850120384 -0.061062538375 - 18.663111151286 -0.061062538375 388.057035143752 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.023312 0.155766 0.155766 -0.334844 - 1 0 1 0 -0.201928 -0.135732 -0.135732 0.069535 - 1 0 0 1 -0.075320 -0.682927 -0.682927 1.290534 - - 2 2 0 0 -18.865168 -75.214233 -75.214233 131.563298 - 2 1 1 0 0.054805 -1.201163 -1.201163 2.457131 - 2 1 0 1 -0.163263 5.851873 5.851873 -11.867009 - 2 0 2 0 -19.197581 -69.995982 -69.995982 120.794383 - 2 0 1 1 -0.159834 0.016835 0.016835 -0.193504 - 2 0 0 2 -20.861566 -16.673451 -16.673451 12.485337 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.451304 -1.244225 0.271859 0.000408 -0.001287 -0.000424 - 2 C -0.012149 0.255078 0.159783 -0.000040 0.000391 0.003241 - 3 H -2.747725 -2.251934 -1.525241 -0.000636 -0.001239 -0.000857 - 4 H -4.070650 -0.006954 0.597051 0.001706 0.000214 -0.000867 - 5 H -2.374952 -2.689548 1.758563 0.000312 -0.001656 -0.000952 - 6 C 2.324564 -1.338309 -0.200402 -0.000572 0.001254 0.001299 - 7 H 2.450063 -2.861090 1.196931 0.000503 0.000874 0.000273 - 8 H 4.059028 -0.215626 -0.121244 0.000639 -0.000207 0.000567 - 9 H 2.147134 -2.175180 -2.085516 -0.005715 0.005769 0.001181 - 10 C 0.111201 2.767014 0.034521 0.000962 -0.000155 -0.000447 - 11 H -1.561677 3.947510 0.111983 -0.000076 -0.001350 -0.000797 - 12 H 1.930062 3.685011 -0.236564 0.002508 -0.002608 -0.002218 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -156.37116939073667 - neb: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 792.8 - Time prior to 1st pass: 792.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214460 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.782D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143697 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3625231001 -2.76D+02 1.45D-04 4.73D-05 793.4 - d= 0,ls=0.0,diis 2 -156.3625333452 -1.02D-05 2.98D-05 6.87D-07 793.7 - d= 0,ls=0.0,diis 3 -156.3625333898 -4.46D-08 1.40D-05 8.38D-07 793.9 - d= 0,ls=0.0,diis 4 -156.3625334955 -1.06D-07 3.62D-06 3.56D-08 794.2 - d= 0,ls=0.0,diis 5 -156.3625334991 -3.63D-09 1.38D-06 8.29D-09 794.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3625335002 -1.11D-09 2.14D-07 5.91D-11 794.8 - d= 0,ls=0.0,diis 7 -156.3625335002 -9.95D-12 7.37D-08 4.31D-12 795.1 - - - Total DFT energy = -156.362533500223 - One electron energy = -446.092251329043 - Coulomb energy = 194.321562483937 - Exchange-Corr. energy = -24.601913592500 - Nuclear repulsion energy = 120.010068937383 - - Numeric. integr. density = 31.999983679001 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009882D+01 - MO Center= 5.8D-02, 1.5D+00, 1.6D-02, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985163 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.088475D-01 - MO Center= 5.6D-02, 4.6D-02, 4.0D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.339254 2 C s 30 0.252007 6 C s - 6 0.222919 1 C s 45 0.186390 10 C s - 11 0.168711 2 C s 10 -0.162096 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.916054D-01 - MO Center= -4.9D-01, -5.5D-01, 7.4D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535068 1 C s 30 -0.356420 6 C s - 1 -0.175452 1 C s 2 0.166098 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.772753D-01 - MO Center= 3.6D-01, 3.7D-01, -2.1D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.412713 10 C s 30 0.399906 6 C s - 13 -0.194132 2 C py 41 -0.169137 10 C s - 40 0.161520 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.171377D-01 - MO Center= 4.0D-02, 4.2D-01, 3.6D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476903 2 C s 45 -0.285194 10 C s - 43 -0.203276 10 C py 30 -0.200774 6 C s - 6 -0.186767 1 C s 27 -0.150460 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.528857D-01 - MO Center= 3.4D-02, 3.9D-01, 6.3D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.258032 10 C px 12 0.193412 2 C px - 28 0.185340 6 C py 46 0.166811 10 C px - 49 -0.161834 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.442226D-01 - MO Center= -2.6D-03, 1.1D-01, 8.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.214744 2 C py 27 0.209675 6 C px - 43 -0.201677 10 C py 3 -0.174605 1 C px - 21 0.153534 4 H s 36 0.150671 8 H s - - Vector 11 Occ=2.000000D+00 E=-4.356141D-01 - MO Center= 1.0D-01, -5.9D-01, -6.9D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.260923 6 C pz 5 0.203131 1 C pz - 33 0.186496 6 C pz 38 -0.178200 9 H s - 39 -0.159420 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.870391D-01 - MO Center= -4.5D-01, -8.2D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.306650 1 C pz 9 0.245040 1 C pz - 29 -0.222454 6 C pz 19 -0.208591 3 H s - 20 -0.196027 3 H s 33 -0.178923 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.719519D-01 - MO Center= -5.2D-01, -1.1D-02, 1.9D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.278485 1 C py 8 0.219526 1 C py - 42 0.200926 10 C px 21 0.172250 4 H s - 23 -0.169961 5 H s 24 -0.166595 5 H s - 22 0.158826 4 H s 51 0.154885 12 H s - 52 0.152740 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.615562D-01 - MO Center= 6.5D-01, -2.9D-01, 7.2D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.269141 6 C py 13 -0.237550 2 C py - 32 0.216709 6 C py 43 0.210122 10 C py - 36 0.184733 8 H s 37 0.184172 8 H s - 35 -0.159017 7 H s 34 -0.150756 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.307114D-01 - MO Center= 3.6D-02, 2.1D-01, 4.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.292771 2 C px 3 -0.227255 1 C px - 27 -0.222037 6 C px 16 0.205434 2 C px - 7 -0.186877 1 C px 31 -0.175088 6 C px - 42 -0.169731 10 C px 50 0.163133 11 H s - - Vector 16 Occ=2.000000D+00 E=-2.378393D-01 - MO Center= 2.9D-02, 6.7D-01, 4.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.371526 10 C pz 44 0.345128 10 C pz - 18 0.318193 2 C pz 14 0.307912 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.305113D-02 - MO Center= -3.1D-02, 5.6D-01, 4.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.620372 10 C pz 18 0.616362 2 C pz - 20 0.401312 3 H s 14 0.371401 2 C pz - 39 0.348928 9 H s 44 -0.328408 10 C pz - 6 -0.157951 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.172718D-01 - MO Center= 4.4D-02, -4.2D-01, 1.2D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.248501 1 C s 30 1.174362 6 C s - 24 -0.726266 5 H s 35 -0.655862 7 H s - 37 -0.626645 8 H s 39 -0.623717 9 H s - 22 -0.616483 4 H s 45 0.603808 10 C s - 20 -0.581159 3 H s 52 -0.567429 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.587187D-01 - MO Center= 4.4D-01, -2.3D-01, 9.6D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.927609 8 H s 35 -0.713351 7 H s - 32 -0.700053 6 C py 52 0.702110 12 H s - 8 -0.695484 1 C py 22 0.682322 4 H s - 24 -0.661556 5 H s 39 -0.582295 9 H s - 45 -0.510377 10 C s 31 -0.485891 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.694239D-01 - MO Center= -4.0D-01, 6.9D-01, 1.2D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.151907 11 H s 46 0.796579 10 C px - 22 0.751949 4 H s 52 -0.732659 12 H s - 7 0.679801 1 C px 35 0.453401 7 H s - 31 0.416239 6 C px 24 -0.411922 5 H s - 16 0.362492 2 C px 37 -0.356954 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.799687D-01 - MO Center= -1.7D-01, 3.9D-02, -2.2D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.056303 10 C s 52 -0.843011 12 H s - 20 0.831823 3 H s 6 -0.732993 1 C s - 22 0.700791 4 H s 39 0.697515 9 H s - 35 -0.641226 7 H s 33 0.613722 6 C pz - 9 0.596152 1 C pz 50 -0.555363 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.839970D-01 - MO Center= -5.1D-02, -8.7D-01, -1.6D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.700289 1 C s 30 -1.625762 6 C s - 39 1.066465 9 H s 24 -0.902914 5 H s - 20 -0.729816 3 H s 37 0.682663 8 H s - 22 -0.659020 4 H s 35 0.521115 7 H s - 33 0.375746 6 C pz 16 0.315082 2 C px - - Vector 23 Occ=0.000000D+00 E= 2.035908D-01 - MO Center= -1.6D-01, 1.5D-01, 8.6D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.369333 10 C s 50 -0.882576 11 H s - 30 -0.818003 6 C s 9 -0.813547 1 C pz - 20 -0.795807 3 H s 52 -0.689347 12 H s - 24 0.685500 5 H s 37 0.638874 8 H s - 35 0.592432 7 H s 33 -0.548304 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.084110D-01 - MO Center= 6.1D-02, -9.7D-01, -1.6D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.029211 3 H s 35 0.995766 7 H s - 39 -0.989731 9 H s 33 -0.939761 6 C pz - 9 0.874056 1 C pz 24 -0.652424 5 H s - 30 -0.535086 6 C s 37 0.506300 8 H s - 22 -0.477847 4 H s 15 0.332749 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.334241D-01 - MO Center= 3.1D-02, 7.9D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.954166 4 H s 32 0.948894 6 C py - 37 -0.949618 8 H s 50 -0.845559 11 H s - 24 -0.785119 5 H s 8 -0.766257 1 C py - 35 0.763801 7 H s 46 -0.651061 10 C px - 52 0.651936 12 H s 15 -0.608267 2 C s - - Vector 26 Occ=0.000000D+00 E= 2.577580D-01 - MO Center= -1.2D-01, -3.3D-01, 1.4D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.829804 2 C s 6 -1.145481 1 C s - 31 1.097744 6 C px 30 -1.027957 6 C s - 7 -0.939190 1 C px 45 -0.741305 10 C s - 17 -0.683393 2 C py 8 -0.665689 1 C py - 37 -0.442593 8 H s 47 0.398710 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.443998D-01 - MO Center= 1.5D-01, 2.3D-01, 1.1D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.289197 2 C px 46 -1.454592 10 C px - 30 -1.176112 6 C s 52 1.181086 12 H s - 6 1.038490 1 C s 50 -1.041906 11 H s - 31 0.999152 6 C px 32 -0.946347 6 C py - 8 0.940559 1 C py 7 0.855450 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.188047D-01 - MO Center= 4.6D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.079185 2 C py 45 -2.944544 10 C s - 47 2.765402 10 C py 15 2.285214 2 C s - 7 0.888716 1 C px 31 -0.811034 6 C px - 37 0.585684 8 H s 6 0.560478 1 C s - 22 0.533647 4 H s 32 -0.389912 6 C py - - Vector 29 Occ=0.000000D+00 E= 6.528894D-01 - MO Center= -1.0D-01, -4.6D-01, 6.1D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.600315 6 C px 8 0.585247 1 C py - 27 -0.455074 6 C px 43 0.384282 10 C py - 7 -0.368500 1 C px 21 -0.370307 4 H s - 3 0.359535 1 C px 4 -0.352638 1 C py - 36 -0.336679 8 H s 23 0.288931 5 H s - - - center of mass - -------------- - x = -0.02063559 y = 0.06261728 z = 0.10354424 - - moments of inertia (a.u.) - ------------------ - 198.974190542361 -8.437150395761 17.046640031297 - -8.437150395761 211.649735743763 3.044758939119 - 17.046640031297 3.044758939119 383.691861128022 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.036381 0.347618 0.347618 -0.731617 - 1 0 1 0 -0.203877 -0.398327 -0.398327 0.592778 - 1 0 0 1 -0.130461 -1.404803 -1.404803 2.679145 - - 2 2 0 0 -18.876828 -74.374963 -74.374963 129.873098 - 2 1 1 0 0.144903 -2.650686 -2.650686 5.446274 - 2 1 0 1 -0.086153 5.383962 5.383962 -10.854077 - 2 0 2 0 -19.392023 -69.343922 -69.343922 119.295821 - 2 0 1 1 -0.370739 0.964626 0.964626 -2.299992 - 2 0 0 2 -20.848971 -16.788392 -16.788392 12.727813 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.447362 -1.278507 0.305128 0.001041 -0.002582 -0.002106 - 2 C -0.034808 0.273430 0.313427 0.001013 -0.001020 0.002503 - 3 H -2.785009 -2.092475 -1.589206 -0.002416 -0.003218 -0.002472 - 4 H -4.059669 -0.093799 0.792171 0.004264 0.000824 -0.001405 - 5 H -2.322053 -2.888338 1.608944 0.000790 -0.003124 -0.001891 - 6 C 2.303404 -1.274740 -0.126607 0.000356 0.000517 0.003390 - 7 H 2.375163 -3.000469 1.017396 0.001167 0.000777 0.005295 - 8 H 4.059263 -0.215144 0.131452 0.001470 -0.001161 0.000230 - 9 H 2.014728 -1.637111 -2.140598 -0.015724 0.017952 0.004132 - 10 C 0.108291 2.769157 0.029609 0.002404 -0.001473 -0.004085 - 11 H -1.546755 3.968893 0.045729 0.000692 -0.003194 0.000447 - 12 H 1.955565 3.615176 -0.316080 0.004942 -0.004298 -0.004039 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -156.36253350022304 - neb: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 795.8 - Time prior to 1st pass: 795.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214460 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.812D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143697 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3264216435 -2.77D+02 2.26D-04 7.88D-05 796.3 - d= 0,ls=0.0,diis 2 -156.3264354045 -1.38D-05 9.51D-05 1.09D-05 796.6 - d= 0,ls=0.0,diis 3 -156.3264356074 -2.03D-07 4.68D-05 9.78D-06 796.9 - d= 0,ls=0.0,diis 4 -156.3264368298 -1.22D-06 1.02D-05 4.75D-07 797.2 - d= 0,ls=0.0,diis 5 -156.3264368890 -5.92D-08 2.34D-06 1.17D-08 797.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3264368908 -1.78D-09 5.13D-07 5.14D-10 797.8 - d= 0,ls=0.0,diis 7 -156.3264368909 -7.20D-11 2.59D-07 5.13D-11 798.1 - - - Total DFT energy = -156.326436890868 - One electron energy = -446.928913983512 - Coulomb energy = 194.717881237381 - Exchange-Corr. energy = -24.590086824498 - Nuclear repulsion energy = 120.474682679762 - - Numeric. integr. density = 32.000024071371 - - Total iterative time = 2.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009414D+01 - MO Center= 5.1D-02, 1.5D+00, -2.2D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985392 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.202660D-01 - MO Center= 1.1D-01, 4.5D-02, 2.0D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.366002 2 C s 30 0.256987 6 C s - 6 0.194821 1 C s 10 -0.163399 2 C s - 11 0.163101 2 C s 45 0.163011 10 C s - - Vector 6 Occ=2.000000D+00 E=-6.953824D-01 - MO Center= -6.4D-01, -5.1D-01, 9.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.557611 1 C s 30 -0.305795 6 C s - 1 -0.182372 1 C s 2 0.172414 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.738132D-01 - MO Center= 3.6D-01, 4.6D-01, 1.6D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.422776 10 C s 30 0.400269 6 C s - 13 -0.197252 2 C py 41 -0.170697 10 C s - 40 0.164046 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.173109D-01 - MO Center= 2.0D-01, 2.8D-01, 6.7D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.478478 2 C s 45 -0.283942 10 C s - 30 -0.242489 6 C s 43 -0.186328 10 C py - 6 -0.182987 1 C s 27 -0.164290 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.645118D-01 - MO Center= 2.4D-01, -1.9D-01, 7.8D-03, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.178862 10 C px 29 0.173150 6 C pz - 28 -0.160801 6 C py 34 0.156032 7 H s - 12 -0.152882 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.454690D-01 - MO Center= -8.0D-03, 2.3D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.222075 10 C py 13 0.218500 2 C py - 27 0.188598 6 C px 3 -0.184221 1 C px - 45 -0.158776 10 C s 17 0.156162 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.330110D-01 - MO Center= -2.1D-01, 1.4D-02, 1.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.206366 10 C px 5 0.174449 1 C pz - 29 0.172142 6 C pz 23 0.152473 5 H s - - Vector 12 Occ=2.000000D+00 E=-3.929146D-01 - MO Center= -7.1D-01, -5.5D-01, -9.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.296763 1 C pz 9 0.236936 1 C pz - 19 -0.211110 3 H s 20 -0.199348 3 H s - 29 -0.160855 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.735265D-01 - MO Center= -3.6D-01, 6.2D-02, 1.9D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.262912 1 C py 42 0.223611 10 C px - 8 0.206852 1 C py 23 -0.184045 5 H s - 24 -0.179890 5 H s 51 0.167876 12 H s - 52 0.163058 12 H s 46 0.162126 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.562680D-01 - MO Center= 4.8D-01, -3.6D-01, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.216889 6 C py 3 0.210718 1 C px - 13 -0.203281 2 C py 37 0.199594 8 H s - 36 0.188442 8 H s 32 0.173740 6 C py - 43 0.165497 10 C py 7 0.159657 1 C px - 27 0.157595 6 C px 35 -0.152874 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.239628D-01 - MO Center= 1.8D-01, 6.4D-02, 3.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.272095 2 C px 16 0.205155 2 C px - 27 -0.191223 6 C px 3 -0.177076 1 C px - 28 0.177878 6 C py 29 0.158792 6 C pz - 50 0.153679 11 H s - - Vector 16 Occ=2.000000D+00 E=-2.253869D-01 - MO Center= 1.1D-01, 6.6D-01, -3.9D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.375739 10 C pz 44 0.343382 10 C pz - 18 0.316673 2 C pz 14 0.285176 2 C pz - 33 -0.168360 6 C pz 29 -0.166192 6 C pz - - Vector 17 Occ=0.000000D+00 E= 3.030579D-02 - MO Center= -7.7D-02, 5.4D-01, 1.9D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.654408 2 C pz 48 -0.595774 10 C pz - 20 0.448016 3 H s 14 0.375158 2 C pz - 39 0.376986 9 H s 44 -0.308907 10 C pz - 6 -0.211699 1 C s 9 0.161866 1 C pz - 37 -0.159138 8 H s - - Vector 18 Occ=0.000000D+00 E= 1.080277D-01 - MO Center= 3.0D-01, -6.0D-01, -1.2D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.188325 6 C s 6 1.026327 1 C s - 39 -0.852367 9 H s 35 -0.707666 7 H s - 24 -0.702149 5 H s 20 -0.490399 3 H s - 45 0.469052 10 C s 52 -0.461297 12 H s - 37 -0.437823 8 H s 22 -0.425225 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.504157D-01 - MO Center= 3.0D-01, 1.1D-01, 2.4D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.938992 4 H s 37 0.884070 8 H s - 6 -0.753689 1 C s 39 -0.735741 9 H s - 52 0.672929 12 H s 45 -0.583700 10 C s - 32 -0.514069 6 C py 31 -0.482429 6 C px - 35 -0.469956 7 H s 33 -0.456294 6 C pz - - Vector 20 Occ=0.000000D+00 E= 1.663390D-01 - MO Center= 2.3D-01, 2.1D-01, 3.3D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.018854 11 H s 35 0.855783 7 H s - 39 -0.674380 9 H s 33 -0.648929 6 C pz - 46 0.638536 10 C px 37 -0.624582 8 H s - 52 -0.509114 12 H s 32 0.504358 6 C py - 7 0.463876 1 C px 22 0.410096 4 H s - - Vector 21 Occ=0.000000D+00 E= 1.713803D-01 - MO Center= -3.5D-01, -1.3D-01, 3.3D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.968176 5 H s 52 0.904171 12 H s - 22 -0.821105 4 H s 39 -0.717231 9 H s - 30 0.671775 6 C s 7 -0.620144 1 C px - 45 -0.557118 10 C s 8 0.511562 1 C py - 46 -0.502363 10 C px 9 -0.464804 1 C pz - - Vector 22 Occ=0.000000D+00 E= 1.793248D-01 - MO Center= -5.9D-01, -6.3D-01, -6.1D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.862373 1 C s 20 -1.081794 3 H s - 24 -0.989001 5 H s 30 -0.977065 6 C s - 45 -0.629038 10 C s 35 0.511968 7 H s - 37 0.510079 8 H s 50 0.475325 11 H s - 52 0.465097 12 H s 22 -0.456541 4 H s - - Vector 23 Occ=0.000000D+00 E= 2.008503D-01 - MO Center= 9.0D-01, 2.7D-01, 1.7D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.430478 6 C s 45 -1.288390 10 C s - 37 -1.080306 8 H s 50 0.908467 11 H s - 35 -0.898972 7 H s 52 0.732300 12 H s - 33 0.679272 6 C pz 15 -0.417020 2 C s - 17 0.402703 2 C py 39 0.394588 9 H s - - Vector 24 Occ=0.000000D+00 E= 2.092151D-01 - MO Center= -1.0D+00, -5.1D-01, -1.9D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.312349 3 H s 9 1.161795 1 C pz - 22 -0.934993 4 H s 45 -0.735267 10 C s - 24 -0.625434 5 H s 39 -0.566056 9 H s - 15 0.496823 2 C s 35 0.435964 7 H s - 50 0.428814 11 H s 33 -0.395301 6 C pz - - Vector 25 Occ=0.000000D+00 E= 2.349021D-01 - MO Center= -6.8D-02, 3.7D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.976514 11 H s 32 0.960979 6 C py - 35 0.921277 7 H s 24 -0.879864 5 H s - 22 0.832476 4 H s 8 -0.738182 1 C py - 37 -0.727735 8 H s 46 -0.689884 10 C px - 52 0.605800 12 H s 30 0.572466 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.569892D-01 - MO Center= -2.1D-01, -3.5D-01, 8.0D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.774925 2 C s 6 -1.186227 1 C s - 31 1.102530 6 C px 30 -0.930980 6 C s - 7 -0.924893 1 C px 8 -0.726142 1 C py - 17 -0.683837 2 C py 45 -0.682737 10 C s - 37 -0.511541 8 H s 47 0.410032 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.381514D-01 - MO Center= 2.0D-01, 2.9D-01, 6.1D-04, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.213477 2 C px 46 -1.441876 10 C px - 30 -1.239930 6 C s 52 1.198922 12 H s - 31 1.051317 6 C px 50 -1.030286 11 H s - 6 0.994416 1 C s 8 0.910008 1 C py - 32 -0.894805 6 C py 7 0.783692 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.053379D-01 - MO Center= 4.7D-02, 1.1D+00, 9.8D-03, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.991951 2 C py 45 -2.933330 10 C s - 47 2.653832 10 C py 15 2.287861 2 C s - 7 0.851992 1 C px 31 -0.735925 6 C px - 6 0.565656 1 C s 37 0.550765 8 H s - 48 -0.511562 10 C pz 22 0.435671 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.498799D-01 - MO Center= -5.8D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.697189 6 C px 8 0.591880 1 C py - 27 -0.446463 6 C px 7 -0.421803 1 C px - 3 0.415745 1 C px 21 -0.350799 4 H s - 43 0.344685 10 C py 36 -0.335658 8 H s - 15 0.326127 2 C s 4 -0.312687 1 C py - - - center of mass - -------------- - x = -0.02823898 y = 0.08891117 z = 0.12167706 - - moments of inertia (a.u.) - ------------------ - 196.573760278943 -11.620658614473 13.751055767272 - -11.620658614473 209.975177600204 8.146468618671 - 13.751055767272 8.146468618671 379.849179211369 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.077865 0.516558 0.516558 -1.110982 - 1 0 1 0 -0.208741 -0.939913 -0.939913 1.671085 - 1 0 0 1 -0.100985 -1.682563 -1.682563 3.264141 - - 2 2 0 0 -18.980632 -73.692845 -73.692845 128.405058 - 2 1 1 0 0.327489 -3.801156 -3.801156 7.929802 - 2 1 0 1 0.164881 4.355041 4.355041 -8.545202 - 2 0 2 0 -19.708767 -68.608452 -68.608452 117.508137 - 2 0 1 1 -0.656284 2.454466 2.454466 -5.565215 - 2 0 0 2 -20.950597 -16.778332 -16.778332 12.606067 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.439198 -1.293679 0.304194 0.002121 -0.004539 -0.005116 - 2 C -0.045924 0.295721 0.387674 0.007103 -0.009204 -0.013107 - 3 H -2.886414 -1.950982 -1.632077 -0.004834 -0.004616 -0.003735 - 4 H -4.001515 -0.136235 0.967176 0.007779 0.001802 -0.001541 - 5 H -2.260874 -3.003840 1.467155 0.000961 -0.003930 -0.002127 - 6 C 2.310245 -1.222943 -0.057045 0.006500 -0.008308 0.009426 - 7 H 2.350087 -3.055257 0.958071 0.003656 -0.004041 0.021612 - 8 H 4.073726 -0.205110 0.305760 0.003581 -0.001875 0.000893 - 9 H 1.673075 -0.879583 -2.057445 -0.041709 0.048659 0.007887 - 10 C 0.097022 2.775310 -0.041538 0.004609 -0.002852 -0.015907 - 11 H -1.550786 3.962173 0.043921 0.003651 -0.006603 0.005183 - 12 H 1.958850 3.613460 -0.348123 0.006580 -0.004494 -0.003468 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -156.32643689086768 - neb: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 798.8 - Time prior to 1st pass: 798.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214460 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143697 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2323215302 -2.76D+02 1.13D-04 1.36D-05 799.4 - d= 0,ls=0.0,diis 2 -156.2323245338 -3.00D-06 3.25D-05 9.15D-07 799.8 - d= 0,ls=0.0,diis 3 -156.2323244960 3.78D-08 1.82D-05 1.35D-06 800.1 - d= 0,ls=0.0,diis 4 -156.2323246626 -1.67D-07 5.38D-06 6.29D-08 800.4 - d= 0,ls=0.0,diis 5 -156.2323246705 -7.85D-09 1.93D-06 7.26D-09 800.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2323246715 -1.06D-09 4.67D-07 5.65D-10 800.9 - d= 0,ls=0.0,diis 7 -156.2323246716 -8.08D-11 1.49D-07 1.15D-11 801.2 - - - Total DFT energy = -156.232324671598 - One electron energy = -446.204779328245 - Coulomb energy = 194.255792138129 - Exchange-Corr. energy = -24.527064320470 - Nuclear repulsion energy = 120.243726838989 - - Numeric. integr. density = 31.999985246142 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009087D+01 - MO Center= 5.1D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985553 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.425427D-01 - MO Center= 1.3D-01, 5.2D-02, -3.9D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.449407 2 C s 30 0.188754 6 C s - 10 -0.173343 2 C s 6 0.167716 1 C s - 11 0.163661 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.031453D-01 - MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574485 1 C s 30 -0.203771 6 C s - 1 -0.188624 1 C s 2 0.178804 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.663309D-01 - MO Center= 4.3D-01, 4.2D-01, 5.3D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413345 10 C s 30 0.403129 6 C s - 13 -0.201181 2 C py 41 -0.162393 10 C s - 40 0.158374 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.307625D-01 - MO Center= 4.8D-01, 1.1D-01, 8.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.459256 2 C s 30 -0.329028 6 C s - 45 -0.299514 10 C s 6 -0.163741 1 C s - 27 -0.159573 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.759851D-01 - MO Center= -1.2D-01, -1.5D-01, 1.3D-04, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.177841 2 C px 42 0.171304 10 C px - 15 -0.168525 2 C s 3 -0.151295 1 C px - 28 0.151432 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.491022D-01 - MO Center= -5.2D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.208025 2 C py 43 -0.201899 10 C py - 27 0.192126 6 C px 45 -0.187203 10 C s - 4 0.178937 1 C py 17 0.168639 2 C py - 3 -0.157936 1 C px - - Vector 11 Occ=2.000000D+00 E=-4.313362D-01 - MO Center= -6.2D-01, -2.1D-01, 3.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.279418 1 C pz 9 0.220300 1 C pz - 19 -0.154558 3 H s 42 0.154791 10 C px - - Vector 12 Occ=2.000000D+00 E=-3.845952D-01 - MO Center= -5.4D-01, 6.5D-05, 5.5D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.233194 10 C py 13 0.221987 2 C py - 4 -0.199507 1 C py 21 -0.174453 4 H s - 22 -0.170350 4 H s 8 -0.157768 1 C py - - Vector 13 Occ=2.000000D+00 E=-3.759335D-01 - MO Center= 7.5D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.245440 10 C px 4 0.189240 1 C py - 46 0.178980 10 C px 28 -0.176223 6 C py - 51 0.153747 12 H s 8 0.150719 1 C py - - Vector 14 Occ=2.000000D+00 E=-3.593479D-01 - MO Center= 2.0D-01, -1.5D-01, 1.2D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.216827 1 C px 7 0.169993 1 C px - 37 0.169202 8 H s 28 0.161903 6 C py - 13 -0.158417 2 C py 12 -0.156306 2 C px - 36 0.154552 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.385216D-01 - MO Center= 1.2D-01, -6.5D-02, -3.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.235515 2 C px 39 -0.191951 9 H s - 27 -0.178043 6 C px 14 0.175918 2 C pz - 16 0.175627 2 C px 28 0.157897 6 C py - 18 0.152559 2 C pz - - Vector 16 Occ=2.000000D+00 E=-1.766290D-01 - MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.427559 10 C pz 33 -0.388050 6 C pz - 44 0.340088 10 C pz 29 -0.290640 6 C pz - 18 0.196469 2 C pz 30 0.174439 6 C s - 39 0.174316 9 H s - - Vector 17 Occ=0.000000D+00 E= 2.088475D-02 - MO Center= 2.9D-01, 3.3D-01, -9.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.565720 2 C pz 48 -0.543265 10 C pz - 30 0.486797 6 C s 33 -0.394195 6 C pz - 14 0.317829 2 C pz 45 0.302083 10 C s - 44 -0.299847 10 C pz 20 0.256473 3 H s - 29 -0.225029 6 C pz 35 -0.216518 7 H s - - Vector 18 Occ=0.000000D+00 E= 3.644172D-02 - MO Center= 3.8D-01, -2.2D-01, -7.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.221765 9 H s 18 0.532384 2 C pz - 30 -0.507348 6 C s 20 0.461904 3 H s - 33 0.352791 6 C pz 6 -0.335034 1 C s - 15 -0.311144 2 C s 14 0.243088 2 C pz - 38 0.224793 9 H s 35 0.204812 7 H s - - Vector 19 Occ=0.000000D+00 E= 1.284581D-01 - MO Center= -3.2D-01, -1.3D-01, 2.7D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.372132 1 C s 22 -0.851253 4 H s - 24 -0.849206 5 H s 52 -0.658828 12 H s - 37 -0.652430 8 H s 45 0.601983 10 C s - 30 0.535452 6 C s 47 0.502568 10 C py - 50 -0.486707 11 H s 35 -0.475605 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.603965D-01 - MO Center= 1.7D-01, -7.3D-01, 3.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.091875 7 H s 32 0.822656 6 C py - 37 -0.790179 8 H s 24 0.781236 5 H s - 8 0.776309 1 C py 22 -0.706983 4 H s - 6 0.546545 1 C s 15 -0.397208 2 C s - 33 -0.372709 6 C pz 52 -0.314520 12 H s - - Vector 21 Occ=0.000000D+00 E= 1.644299D-01 - MO Center= -6.9D-01, 2.5D-01, 2.7D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.917879 4 H s 50 0.902398 11 H s - 24 -0.848134 5 H s 7 0.804496 1 C px - 52 -0.766175 12 H s 46 0.712763 10 C px - 8 -0.472957 1 C py 6 0.457053 1 C s - 16 0.365085 2 C px 30 -0.366845 6 C s - - Vector 22 Occ=0.000000D+00 E= 1.765230D-01 - MO Center= -2.8D-01, -2.4D-01, -1.5D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.661138 1 C s 20 -1.150387 3 H s - 30 -0.777869 6 C s 52 0.769125 12 H s - 37 0.723661 8 H s 45 -0.712586 10 C s - 24 -0.673249 5 H s 22 -0.530763 4 H s - 35 0.440649 7 H s 31 -0.396433 6 C px - - Vector 23 Occ=0.000000D+00 E= 1.984768D-01 - MO Center= 7.4D-01, -8.1D-02, 1.5D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.715165 6 C s 45 -1.024004 10 C s - 37 -1.014223 8 H s 35 -0.951665 7 H s - 50 0.717260 11 H s 52 0.667705 12 H s - 15 -0.649029 2 C s 20 -0.583205 3 H s - 9 -0.502928 1 C pz 33 0.386159 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.058410D-01 - MO Center= -9.3D-01, 1.3D-01, -1.4D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.358020 10 C s 20 -1.194419 3 H s - 9 -1.088922 1 C pz 50 -0.847562 11 H s - 22 0.785945 4 H s 24 0.652319 5 H s - 52 -0.640385 12 H s 15 -0.514267 2 C s - 18 0.443717 2 C pz 39 0.402993 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.400732D-01 - MO Center= -3.1D-01, 1.2D-02, 1.7D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.466353 2 C s 7 -0.977732 1 C px - 6 -0.943590 1 C s 50 0.904331 11 H s - 30 -0.799482 6 C s 45 -0.743756 10 C s - 31 0.738496 6 C px 46 0.671472 10 C px - 24 0.574509 5 H s 32 -0.514048 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.434982D-01 - MO Center= 2.0D-01, -9.1D-02, 2.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.280729 2 C s 37 -0.997635 8 H s - 35 0.992588 7 H s 8 -0.926605 1 C py - 32 0.797782 6 C py 22 0.787475 4 H s - 6 -0.721133 1 C s 52 0.688618 12 H s - 50 -0.668413 11 H s 31 0.600873 6 C px - - Vector 27 Occ=0.000000D+00 E= 3.434503D-01 - MO Center= 3.1D-01, 1.8D-01, 6.8D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.299172 2 C px 30 -1.343471 6 C s - 46 -1.339756 10 C px 32 -1.185192 6 C py - 15 1.067438 2 C s 31 1.039767 6 C px - 52 1.028015 12 H s 50 -0.997922 11 H s - 6 0.936411 1 C s 7 0.846507 1 C px - - Vector 28 Occ=0.000000D+00 E= 3.952606D-01 - MO Center= 1.4D-01, 9.3D-01, -2.9D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.827898 2 C py 45 -2.447806 10 C s - 47 2.356148 10 C py 15 1.590412 2 C s - 31 -1.137281 6 C px 37 0.734384 8 H s - 7 0.708196 1 C px 30 0.663379 6 C s - 52 -0.481368 12 H s 48 -0.471547 10 C pz - - Vector 29 Occ=0.000000D+00 E= 6.450537D-01 - MO Center= -1.6D-01, -4.2D-01, 2.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.500284 1 C py 7 0.491655 1 C px - 31 -0.457811 6 C px 47 0.435697 10 C py - 3 -0.431603 1 C px 43 -0.409188 10 C py - 27 0.392589 6 C px 21 0.367240 4 H s - 32 -0.328539 6 C py 39 0.299892 9 H s - - - center of mass - -------------- - x = -0.01084403 y = 0.06758790 z = 0.10259557 - - moments of inertia (a.u.) - ------------------ - 196.430392036397 -10.615736268515 7.182818045684 - -10.615736268515 212.529197646260 18.701517006053 - 7.182818045684 18.701517006053 381.909329348641 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.255491 0.314539 0.314539 -0.884570 - 1 0 1 0 -0.234260 -0.824007 -0.824007 1.413754 - 1 0 0 1 -0.044537 -1.445691 -1.445691 2.846845 - - 2 2 0 0 -19.286657 -74.201528 -74.201528 129.116398 - 2 1 1 0 0.744981 -3.628165 -3.628165 8.001311 - 2 1 0 1 0.193123 2.349557 2.349557 -4.505990 - 2 0 2 0 -20.406588 -68.659780 -68.659780 116.912972 - 2 0 1 1 -0.688113 5.612127 5.612127 -11.912366 - 2 0 0 2 -21.115934 -16.901839 -16.901839 12.687744 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.438807 -1.301519 0.297419 0.001620 -0.003880 -0.003419 - 2 C 0.020547 0.216803 0.275929 0.012796 -0.020842 -0.007045 - 3 H -2.987926 -1.919807 -1.613451 -0.003546 -0.002298 -0.002904 - 4 H -3.938154 -0.098825 1.034807 0.004183 0.000958 -0.001516 - 5 H -2.264032 -3.003813 1.464052 -0.000253 -0.002659 -0.001509 - 6 C 2.369319 -1.275971 0.120591 0.004253 -0.005922 0.025044 - 7 H 2.391248 -3.128428 1.082946 0.003906 -0.004784 0.021539 - 8 H 4.115014 -0.203116 0.297229 0.002199 -0.000004 -0.001327 - 9 H 1.122218 -0.159919 -2.038125 -0.043115 0.056967 -0.010536 - 10 C 0.096571 2.757851 -0.209708 0.006678 -0.007043 -0.026473 - 11 H -1.556398 3.896561 0.051410 0.006477 -0.006352 0.008233 - 12 H 1.947679 3.648118 -0.337411 0.004802 -0.004141 -0.000086 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -156.23232467159761 - neb: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 801.9 - Time prior to 1st pass: 801.9 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214460 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143697 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2301380381 -2.76D+02 1.14D-04 1.37D-05 802.6 - d= 0,ls=0.0,diis 2 -156.2301411759 -3.14D-06 3.69D-05 1.05D-06 802.9 - d= 0,ls=0.0,diis 3 -156.2301410934 8.25D-08 2.34D-05 1.83D-06 803.2 - d= 0,ls=0.0,diis 4 -156.2301413176 -2.24D-07 7.09D-06 1.37D-07 803.5 - d= 0,ls=0.0,diis 5 -156.2301413370 -1.94D-08 1.80D-06 4.52D-09 803.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2301413376 -6.54D-10 4.94D-07 6.13D-10 804.1 - d= 0,ls=0.0,diis 7 -156.2301413377 -8.81D-11 1.37D-07 1.11D-11 804.4 - - - Total DFT energy = -156.230141337715 - One electron energy = -446.158288078963 - Coulomb energy = 194.230346065833 - Exchange-Corr. energy = -24.526564421810 - Nuclear repulsion energy = 120.224365097225 - - Numeric. integr. density = 31.999978015642 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009117D+01 - MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985558 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.431154D-01 - MO Center= 1.1D-01, 8.9D-02, -4.7D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.452039 2 C s 45 0.186051 10 C s - 10 -0.173661 2 C s 6 0.167488 1 C s - 11 0.163809 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.033887D-01 - MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574587 1 C s 45 -0.201145 10 C s - 1 -0.188740 1 C s 2 0.178948 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.660975D-01 - MO Center= 5.6D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.412683 6 C s 45 -0.402638 10 C s - 13 -0.175627 2 C py 26 0.162056 6 C s - 25 -0.158118 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.312699D-01 - MO Center= 3.3D-01, 3.9D-01, 3.9D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.458334 2 C s 45 -0.330601 10 C s - 30 -0.301186 6 C s 43 -0.184324 10 C py - 6 -0.162697 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.762325D-01 - MO Center= -2.0D-01, -2.2D-02, -1.9D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.187602 1 C px 15 0.170405 2 C s - - Vector 10 Occ=2.000000D+00 E=-4.492294D-01 - MO Center= 5.3D-02, -5.8D-02, 1.7D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.221383 1 C py 27 0.199431 6 C px - 30 0.186990 6 C s 42 -0.165935 10 C px - 8 0.157002 1 C py - - Vector 11 Occ=2.000000D+00 E=-4.315626D-01 - MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.259167 1 C pz 9 0.205349 1 C pz - 28 0.179170 6 C py 19 -0.155239 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.841471D-01 - MO Center= -3.0D-01, -4.3D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.193492 1 C pz 23 0.175513 5 H s - 27 0.175952 6 C px 24 0.171674 5 H s - 28 -0.172127 6 C py 12 -0.162427 2 C px - 43 -0.158568 10 C py 9 0.157363 1 C pz - - Vector 13 Occ=2.000000D+00 E=-3.760593D-01 - MO Center= 1.4D-01, 7.0D-02, 1.5D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.227978 10 C px 28 -0.207562 6 C py - 4 0.192460 1 C py 46 0.171079 10 C px - 32 -0.154709 6 C py 8 0.152444 1 C py - 36 -0.151207 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.597724D-01 - MO Center= -4.2D-02, 2.6D-01, 5.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.227024 2 C px 3 0.222168 1 C px - 42 0.202509 10 C px 7 0.177222 1 C px - 27 0.173743 6 C px 52 0.164377 12 H s - 46 0.160391 10 C px 51 0.150336 12 H s - - Vector 15 Occ=2.000000D+00 E=-3.395222D-01 - MO Center= -9.9D-04, 1.3D-01, -6.7D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.255581 2 C py 43 -0.199828 10 C py - 17 0.190818 2 C py 39 -0.191719 9 H s - 44 0.172895 10 C pz - - Vector 16 Occ=2.000000D+00 E=-1.747858D-01 - MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.420691 6 C pz 48 -0.398277 10 C pz - 29 0.327439 6 C pz 44 -0.309295 10 C pz - 18 0.212025 2 C pz 45 0.173054 10 C s - 39 0.169727 9 H s 14 0.154306 2 C pz - - Vector 17 Occ=0.000000D+00 E= 1.927106D-02 - MO Center= 4.5D-01, 1.5D-01, -1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.526761 6 C pz 45 0.520715 10 C s - 18 0.505130 2 C pz 48 -0.427917 10 C pz - 30 0.313339 6 C s 29 -0.294886 6 C pz - 14 0.290082 2 C pz 39 -0.270178 9 H s - 44 -0.243318 10 C pz 50 -0.225362 11 H s - - Vector 18 Occ=0.000000D+00 E= 3.574517D-02 - MO Center= 9.9D-02, 2.1D-01, -7.4D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.205517 9 H s 18 0.595343 2 C pz - 20 0.484558 3 H s 45 -0.442423 10 C s - 6 -0.330296 1 C s 15 -0.324477 2 C s - 48 0.297122 10 C pz 14 0.274108 2 C pz - 38 0.216040 9 H s 9 0.182968 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.282312D-01 - MO Center= -3.3D-01, -1.3D-01, 2.8D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.372770 1 C s 24 -0.855143 5 H s - 22 -0.850454 4 H s 37 -0.654963 8 H s - 52 -0.648015 12 H s 30 0.599443 6 C s - 45 0.542956 10 C s 47 0.533592 10 C py - 35 -0.486475 7 H s 50 -0.483921 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.606993D-01 - MO Center= -6.0D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.079730 11 H s 46 0.856361 10 C px - 22 0.796588 4 H s 52 -0.791073 12 H s - 24 -0.723172 5 H s 7 0.698198 1 C px - 6 0.548579 1 C s 8 -0.459906 1 C py - 15 -0.404444 2 C s 37 -0.307145 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.642711D-01 - MO Center= -2.0D-01, -6.2D-01, 3.9D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.912561 7 H s 8 0.907093 1 C py - 24 0.898032 5 H s 22 -0.851703 4 H s - 37 -0.755370 8 H s 32 0.679605 6 C py - 6 0.499475 1 C s 45 -0.365910 10 C s - 15 -0.352949 2 C s 50 0.322700 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.765042D-01 - MO Center= -3.2D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.656866 1 C s 20 -1.150704 3 H s - 37 0.784363 8 H s 45 -0.765776 10 C s - 52 0.723522 12 H s 30 -0.718906 6 C s - 22 -0.654237 4 H s 24 -0.546314 5 H s - 31 -0.443210 6 C px 50 0.432984 11 H s - - Vector 23 Occ=0.000000D+00 E= 1.988626D-01 - MO Center= 3.2D-01, 7.3D-01, 3.8D-02, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.727511 10 C s 30 -1.042642 6 C s - 52 -1.018582 12 H s 50 -0.960483 11 H s - 35 0.722076 7 H s 37 0.681002 8 H s - 15 -0.627360 2 C s 20 -0.561218 3 H s - 9 -0.515976 1 C pz 17 -0.409363 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.056241D-01 - MO Center= -3.9D-01, -8.7D-01, 1.4D-03, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.347648 6 C s 20 -1.203671 3 H s - 9 -1.106246 1 C pz 35 -0.839110 7 H s - 24 0.792649 5 H s 22 0.650035 4 H s - 37 -0.628060 8 H s 15 -0.536573 2 C s - 39 0.414582 9 H s 18 0.407196 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.395823D-01 - MO Center= -2.1D-01, -2.1D-01, 2.0D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.513461 2 C s 6 -0.972126 1 C s - 35 0.876118 7 H s 47 0.856241 10 C py - 8 -0.798916 1 C py 45 -0.800691 10 C s - 30 -0.753048 6 C s 7 -0.648674 1 C px - 31 0.607320 6 C px 22 0.549556 4 H s - - Vector 26 Occ=0.000000D+00 E= 2.439821D-01 - MO Center= 1.7D-02, 3.1D-01, 2.0D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.180575 2 C s 46 1.028599 10 C px - 50 1.016758 11 H s 52 -1.006499 12 H s - 7 -0.853781 1 C px 24 0.780483 5 H s - 37 0.707285 8 H s 35 -0.702806 7 H s - 6 -0.667403 1 C s 32 -0.657887 6 C py - - Vector 27 Occ=0.000000D+00 E= 3.438147D-01 - MO Center= 2.9D-01, 2.2D-01, 6.4D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.725040 2 C py 16 1.523225 2 C px - 47 1.476091 10 C py 32 -1.427447 6 C py - 45 -1.344107 10 C s 7 1.134031 1 C px - 15 1.096998 2 C s 37 1.016563 8 H s - 35 -0.993848 7 H s 6 0.932925 1 C s - - Vector 28 Occ=0.000000D+00 E= 3.949354D-01 - MO Center= 8.4D-01, -3.2D-01, 1.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.411931 6 C s 16 2.249424 2 C px - 31 2.191261 6 C px 17 -1.747864 2 C py - 15 1.536613 2 C s 32 -0.985785 6 C py - 47 -0.848787 10 C py 8 0.826099 1 C py - 46 -0.799932 10 C px 52 0.742632 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.450501D-01 - MO Center= -4.5D-01, 7.7D-02, -5.0D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.623389 1 C py 46 -0.525372 10 C px - 4 -0.483172 1 C py 31 0.404175 6 C px - 42 0.400722 10 C px 23 0.369886 5 H s - 27 -0.370620 6 C px 9 -0.346520 1 C pz - 39 0.300321 9 H s 49 -0.272272 11 H s - - - center of mass - -------------- - x = 0.02035859 y = 0.01390127 z = 0.11069887 - - moments of inertia (a.u.) - ------------------ - 196.657934737344 -11.852489893058 -1.503574082158 - -11.852489893058 217.085873132479 33.517691040947 - -1.503574082158 33.517691040947 377.675799454468 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.330431 -0.064666 -0.064666 -0.201099 - 1 0 1 0 -0.116072 -0.180094 -0.180094 0.244116 - 1 0 0 1 -0.067031 -1.548052 -1.548052 3.029073 - - 2 2 0 0 -19.325462 -74.102597 -74.102597 128.879732 - 2 1 1 0 0.686131 -4.096846 -4.096846 8.879823 - 2 1 0 1 -0.413843 -0.397392 -0.397392 0.380941 - 2 0 2 0 -20.085040 -67.380554 -67.380554 114.676069 - 2 0 1 1 0.329912 10.325271 10.325271 -20.320630 - 2 0 0 2 -21.422790 -18.332638 -18.332638 15.242485 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.429435 -1.317582 0.299650 -0.002004 0.002387 -0.004149 - 2 C 0.139436 0.009321 0.300434 -0.010264 0.019461 -0.011961 - 3 H -2.999188 -1.899735 -1.615620 -0.003229 -0.002362 -0.002724 - 4 H -3.918592 -0.078204 1.030292 -0.002123 0.000587 -0.002043 - 5 H -2.292606 -3.008477 1.466548 0.002934 0.002515 -0.001742 - 6 C 2.383928 -1.286021 0.401704 0.000699 0.003104 -0.027615 - 7 H 2.446495 -3.173699 1.134265 -0.002630 0.009776 0.005996 - 8 H 4.118425 -0.189234 0.246231 -0.000997 0.006046 -0.001642 - 9 H 0.705692 0.572003 -2.145343 0.026078 -0.063559 0.007584 - 10 C 0.131842 2.683870 -0.472095 -0.005687 0.011554 0.021400 - 11 H -1.543220 3.817055 0.024325 -0.003893 0.009347 0.018524 - 12 H 1.927268 3.666886 -0.289783 0.001116 0.001145 -0.001628 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -156.23014133771511 - neb: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 805.1 - Time prior to 1st pass: 805.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214460 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.846D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143697 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3246215718 -2.77D+02 2.36D-04 8.54D-05 805.7 - d= 0,ls=0.0,diis 2 -156.3246364642 -1.49D-05 1.01D-04 1.25D-05 806.0 - d= 0,ls=0.0,diis 3 -156.3246367204 -2.56D-07 4.98D-05 1.10D-05 806.3 - d= 0,ls=0.0,diis 4 -156.3246380954 -1.37D-06 1.09D-05 5.52D-07 806.6 - d= 0,ls=0.0,diis 5 -156.3246381645 -6.91D-08 2.45D-06 1.21D-08 806.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3246381663 -1.86D-09 5.45D-07 5.81D-10 807.2 - d= 0,ls=0.0,diis 7 -156.3246381664 -8.07D-11 2.74D-07 5.72D-11 807.5 - - - Total DFT energy = -156.324638166404 - One electron energy = -446.872146591844 - Coulomb energy = 194.686427059347 - Exchange-Corr. energy = -24.587800331444 - Nuclear repulsion energy = 120.448881697537 - - Numeric. integr. density = 32.000024189486 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009409D+01 - MO Center= 1.3D+00, -6.6D-01, 3.0D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985398 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.206914D-01 - MO Center= 8.5D-02, 9.7D-02, 1.1D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.367610 2 C s 45 0.256896 10 C s - 6 0.193702 1 C s 10 -0.163513 2 C s - 11 0.162960 2 C s 30 0.161875 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.955255D-01 - MO Center= -7.9D-01, -2.6D-01, 6.0D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.558304 1 C s 45 -0.304262 10 C s - 1 -0.182610 1 C s 2 0.172647 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.736794D-01 - MO Center= 5.7D-01, 9.5D-02, 7.4D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.423257 6 C s 45 -0.399086 10 C s - 26 0.170936 6 C s 25 -0.164275 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.176245D-01 - MO Center= 3.3D-01, 7.9D-02, 9.8D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.477438 2 C s 30 -0.283684 6 C s - 45 -0.245298 10 C s 6 -0.181950 1 C s - 43 -0.179487 10 C py 27 -0.170211 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.649679D-01 - MO Center= -5.2D-02, 3.1D-01, -7.0D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.181162 10 C py 49 0.155555 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.456236D-01 - MO Center= 1.7D-01, -7.1D-02, 1.6D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.204076 1 C py 42 -0.193827 10 C px - 12 -0.191044 2 C px 27 0.177903 6 C px - 30 0.159818 6 C s - - Vector 11 Occ=2.000000D+00 E=-4.325524D-01 - MO Center= -1.2D-01, -1.8D-01, 5.0D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.208297 6 C py 44 0.174104 10 C pz - 21 0.153724 4 H s - - Vector 12 Occ=2.000000D+00 E=-3.928607D-01 - MO Center= -8.2D-01, -3.3D-01, -1.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.315042 1 C pz 9 0.251060 1 C pz - 19 -0.210448 3 H s 20 -0.198770 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.735859D-01 - MO Center= -1.6D-01, -2.7D-01, 2.4D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.205228 1 C py 27 0.196473 6 C px - 3 0.187896 1 C px 21 -0.182258 4 H s - 22 -0.177911 4 H s 36 0.167704 8 H s - 8 -0.164698 1 C py 37 0.162723 8 H s - 42 -0.157211 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.563441D-01 - MO Center= -7.9D-02, 6.1D-01, -2.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.254709 10 C px 12 0.242913 2 C px - 46 -0.205997 10 C px 3 -0.200324 1 C px - 52 -0.198595 12 H s 51 -0.187122 12 H s - 27 -0.160781 6 C px 7 -0.157428 1 C px - 50 0.151339 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.239716D-01 - MO Center= 1.4D-01, 1.5D-01, 1.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.299353 2 C py 17 0.218715 2 C py - 44 0.219041 10 C pz 43 -0.210727 10 C py - 48 0.180434 10 C pz 47 -0.159608 10 C py - 4 -0.156118 1 C py 35 0.152487 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.244883D-01 - MO Center= 6.1D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.368455 6 C pz 29 0.334752 6 C pz - 18 0.330439 2 C pz 14 0.290673 2 C pz - 48 -0.178516 10 C pz 44 -0.177583 10 C pz - 39 0.151105 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.039613D-02 - MO Center= 4.1D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.634223 2 C pz 33 -0.585088 6 C pz - 20 0.447395 3 H s 39 0.375926 9 H s - 14 0.368060 2 C pz 29 -0.296203 6 C pz - 6 -0.210477 1 C s 9 0.172851 1 C pz - 32 -0.162368 6 C py 52 -0.159472 12 H s - - Vector 18 Occ=0.000000D+00 E= 1.071842D-01 - MO Center= -3.3D-01, 5.5D-01, -3.1D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.189563 10 C s 6 1.008114 1 C s - 39 -0.874784 9 H s 50 -0.704654 11 H s - 22 -0.691262 4 H s 20 -0.488439 3 H s - 30 0.459101 6 C s 37 -0.449282 8 H s - 52 -0.425205 12 H s 15 0.415601 2 C s - - Vector 19 Occ=0.000000D+00 E= 1.496768D-01 - MO Center= 2.5D-01, 1.8D-01, 7.6D-03, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.949985 5 H s 52 0.874606 12 H s - 6 -0.789219 1 C s 39 -0.750986 9 H s - 37 0.670482 8 H s 46 -0.598853 10 C px - 30 -0.591482 6 C s 48 -0.508217 10 C pz - 31 -0.453782 6 C px 50 -0.421591 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.659024D-01 - MO Center= 2.7D-01, 1.8D-01, 4.2D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.995649 7 H s 50 0.886222 11 H s - 46 0.718420 10 C px 39 -0.660363 9 H s - 52 -0.648340 12 H s 32 0.607761 6 C py - 48 -0.544190 10 C pz 37 -0.507396 8 H s - 7 0.461254 1 C px 24 0.370104 5 H s - - Vector 21 Occ=0.000000D+00 E= 1.711931D-01 - MO Center= -3.3D-01, -2.1D-01, 7.4D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.999552 4 H s 37 0.891563 8 H s - 8 -0.885994 1 C py 24 -0.822998 5 H s - 39 -0.700024 9 H s 45 0.676216 10 C s - 30 -0.520954 6 C s 47 -0.507554 10 C py - 20 -0.421196 3 H s 32 -0.412653 6 C py - - Vector 22 Occ=0.000000D+00 E= 1.791761D-01 - MO Center= -8.1D-01, -2.1D-01, -1.3D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.859612 1 C s 20 -1.096930 3 H s - 22 -0.962708 4 H s 45 -0.938050 10 C s - 30 -0.653351 6 C s 50 0.515458 11 H s - 52 0.505592 12 H s 37 0.502077 8 H s - 24 -0.474938 5 H s 35 0.471779 7 H s - - Vector 23 Occ=0.000000D+00 E= 2.004878D-01 - MO Center= 6.8D-01, 6.7D-01, 1.1D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.441980 10 C s 30 -1.300395 6 C s - 52 -1.077727 12 H s 35 0.914042 7 H s - 50 -0.897418 11 H s 37 0.741244 8 H s - 48 0.606193 10 C pz 17 -0.466048 2 C py - 15 -0.405755 2 C s 39 0.370484 9 H s - - Vector 24 Occ=0.000000D+00 E= 2.091014D-01 - MO Center= -9.6D-01, -6.4D-01, -1.7D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.313341 3 H s 9 1.207159 1 C pz - 24 -0.940234 5 H s 30 -0.727563 6 C s - 22 -0.619686 4 H s 39 -0.561114 9 H s - 15 0.509110 2 C s 50 0.439391 11 H s - 35 0.425830 7 H s 18 -0.399107 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.347741D-01 - MO Center= -4.2D-02, -9.0D-03, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.981245 7 H s 50 -0.915825 11 H s - 22 0.883084 4 H s 24 -0.819507 5 H s - 46 -0.819390 10 C px 8 -0.774694 1 C py - 52 0.716098 12 H s 32 0.602677 6 C py - 37 -0.599209 8 H s 45 -0.583469 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.564280D-01 - MO Center= -4.3D-01, 3.4D-02, 2.9D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.760462 2 C s 6 -1.183635 1 C s - 7 -1.086846 1 C px 47 0.974777 10 C py - 45 -0.915313 10 C s 16 -0.683735 2 C px - 30 -0.672160 6 C s 52 -0.526032 12 H s - 46 0.495638 10 C px 8 -0.440226 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.380192D-01 - MO Center= 3.5D-01, 4.6D-02, 3.9D-02, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.813784 2 C py 47 1.314959 10 C py - 32 -1.302682 6 C py 45 -1.246018 10 C s - 16 1.195931 2 C px 37 1.197322 8 H s - 7 1.166850 1 C px 35 -1.028914 7 H s - 6 0.991027 1 C s 31 -0.569787 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.054008D-01 - MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.924555 6 C s 16 2.693755 2 C px - 31 2.364937 6 C px 15 2.281515 2 C s - 17 -1.332638 2 C py 32 -1.306680 6 C py - 8 0.865665 1 C py 46 -0.742002 10 C px - 6 0.560362 1 C s 52 0.553498 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.494093D-01 - MO Center= -5.3D-01, 2.6D-01, -8.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.615063 1 C py 47 -0.557025 10 C py - 4 -0.489891 1 C py 46 -0.453793 10 C px - 42 0.393731 10 C px 23 0.351728 5 H s - 27 -0.334182 6 C px 51 0.334267 12 H s - 15 -0.322013 2 C s 9 -0.316201 1 C pz - - - center of mass - -------------- - x = 0.02921587 y = -0.00814034 z = 0.13660743 - - moments of inertia (a.u.) - ------------------ - 195.258496118562 -13.851976356463 -6.663640309180 - -13.851976356463 222.273244218862 42.856338423004 - -6.663640309180 42.856338423004 369.328853263413 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.206881 -0.062753 -0.062753 -0.081375 - 1 0 1 0 0.013804 0.014452 0.014452 -0.015099 - 1 0 0 1 -0.130507 -1.834270 -1.834270 3.538033 - - 2 2 0 0 -19.109959 -73.686298 -73.686298 128.262636 - 2 1 1 0 0.340832 -4.796147 -4.796147 9.933126 - 2 1 0 1 -0.313708 -1.885746 -1.885746 3.457784 - 2 0 2 0 -19.327138 -65.320799 -65.320799 111.314460 - 2 0 1 1 0.142458 13.197409 13.197409 -26.252361 - 2 0 0 2 -21.216842 -20.105395 -20.105395 18.993947 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.422921 -1.319818 0.307774 -0.002300 0.002849 -0.006306 - 2 C 0.160435 -0.063221 0.439174 -0.002705 0.008641 -0.017206 - 3 H -2.970927 -1.803619 -1.652944 -0.006009 -0.002623 -0.003809 - 4 H -3.917554 -0.075500 1.032418 -0.002570 0.002017 -0.003107 - 5 H -2.348041 -3.057875 1.400592 0.005616 0.005238 -0.002055 - 6 C 2.378368 -1.256575 0.570027 0.002246 0.001731 -0.017054 - 7 H 2.505211 -3.203335 1.144381 -0.004025 0.007131 0.003425 - 8 H 4.100787 -0.169555 0.229994 0.000251 0.006870 -0.005130 - 9 H 0.390576 1.383004 -2.395409 0.018415 -0.059117 0.023508 - 10 C 0.173034 2.565509 -0.629453 -0.005096 0.013178 0.008022 - 11 H -1.482024 3.720228 -0.069765 -0.004137 0.009759 0.019704 - 12 H 1.907102 3.636183 -0.276364 0.000316 0.004327 0.000010 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -156.32463816640436 - neb: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 808.2 - Time prior to 1st pass: 808.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214460 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.926D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143697 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3623191912 -2.76D+02 1.48D-04 4.81D-05 808.8 - d= 0,ls=0.0,diis 2 -156.3623295672 -1.04D-05 3.22D-05 8.06D-07 809.1 - d= 0,ls=0.0,diis 3 -156.3623296134 -4.62D-08 1.49D-05 9.66D-07 809.4 - d= 0,ls=0.0,diis 4 -156.3623297356 -1.22D-07 3.76D-06 3.69D-08 809.7 - d= 0,ls=0.0,diis 5 -156.3623297393 -3.69D-09 1.48D-06 9.05D-09 810.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3623297405 -1.22D-09 2.47D-07 9.44D-11 810.3 - d= 0,ls=0.0,diis 7 -156.3623297406 -1.59D-11 1.04D-07 9.28D-12 810.5 - - - Total DFT energy = -156.362329740558 - One electron energy = -445.884327624459 - Coulomb energy = 194.215396401442 - Exchange-Corr. energy = -24.597489277917 - Nuclear repulsion energy = 119.904090760377 - - Numeric. integr. density = 31.999983973961 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009911D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985167 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.083507D-01 - MO Center= 6.0D-02, 5.3D-02, 3.5D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.339630 2 C s 45 0.252619 10 C s - 6 0.222019 1 C s 30 0.186774 6 C s - 11 0.168610 2 C s 10 -0.162027 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.913302D-01 - MO Center= -7.4D-01, -1.2D-01, 5.9D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.536403 1 C s 45 -0.353815 10 C s - 1 -0.175920 1 C s 2 0.166585 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.769764D-01 - MO Center= 5.0D-01, 1.4D-01, 3.0D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.412441 6 C s 45 -0.401784 10 C s - 26 0.168916 6 C s 25 -0.161304 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.170576D-01 - MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476719 2 C s 30 -0.285594 6 C s - 45 -0.201360 10 C s 6 -0.185533 1 C s - 27 -0.183861 6 C px 43 -0.156407 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.525852D-01 - MO Center= 3.3D-01, -1.2D-01, 1.4D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.247060 6 C py 34 -0.162123 7 H s - 3 -0.160522 1 C px 32 0.154914 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.439490D-01 - MO Center= 7.8D-02, -8.5D-03, 9.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.202487 1 C py 27 0.197125 6 C px - 12 -0.161173 2 C px 42 -0.161522 10 C px - 43 -0.154926 10 C py 23 -0.152589 5 H s - 51 -0.151244 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.353216D-01 - MO Center= -4.3D-01, 3.7D-01, -2.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.248094 10 C pz 38 -0.178049 9 H s - 48 0.176315 10 C pz 5 0.167060 1 C pz - 39 -0.159501 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.869449D-01 - MO Center= -9.2D-01, 8.6D-03, -2.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.310636 1 C pz 9 0.248088 1 C pz - 19 -0.209002 3 H s 20 -0.196715 3 H s - 44 -0.191110 10 C pz 48 -0.151963 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.719514D-01 - MO Center= -3.2D-01, -3.7D-01, 2.5D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.221399 1 C py 27 -0.202202 6 C px - 3 -0.188196 1 C px 8 0.178612 1 C py - 23 -0.173293 5 H s 21 0.168968 4 H s - 22 0.165758 4 H s 24 -0.160082 5 H s - 36 -0.154508 8 H s 37 -0.152547 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.613616D-01 - MO Center= 7.7D-02, 7.3D-01, -8.8D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.275705 10 C px 12 -0.238230 2 C px - 46 0.227444 10 C px 51 0.184831 12 H s - 52 0.184780 12 H s 3 0.175475 1 C px - 27 0.163730 6 C px 50 -0.159385 11 H s - 49 -0.151200 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.304787D-01 - MO Center= 1.9D-01, -4.5D-02, 8.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.279201 2 C py 43 -0.235787 10 C py - 17 0.192408 2 C py 47 -0.181786 10 C py - 4 -0.171762 1 C py 28 -0.167999 6 C py - 35 0.164033 7 H s 44 0.158576 10 C pz - 3 -0.154970 1 C px - - Vector 16 Occ=2.000000D+00 E=-2.377681D-01 - MO Center= 5.7D-01, -2.7D-01, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.366576 6 C pz 29 0.338898 6 C pz - 18 0.316655 2 C pz 14 0.299057 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.288371D-02 - MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606432 6 C pz 18 0.583965 2 C pz - 20 0.400053 3 H s 14 0.358898 2 C pz - 39 0.348126 9 H s 29 -0.316575 6 C pz - 17 0.177164 2 C py 32 -0.168287 6 C py - 6 -0.159707 1 C s 9 0.152787 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.170999D-01 - MO Center= -3.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.248155 1 C s 45 1.174757 10 C s - 22 -0.725100 4 H s 50 -0.655284 11 H s - 39 -0.626478 9 H s 52 -0.625385 12 H s - 24 -0.615691 5 H s 30 0.601220 6 C s - 20 -0.581442 3 H s 37 -0.566275 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.584962D-01 - MO Center= 1.8D-02, 5.1D-01, -2.6D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.928034 12 H s 46 -0.811668 10 C px - 37 0.698131 8 H s 50 -0.701564 11 H s - 24 0.685987 5 H s 22 -0.659762 4 H s - 39 -0.590168 9 H s 30 -0.509595 6 C s - 7 -0.491324 1 C px 8 0.468301 1 C py - - Vector 20 Occ=0.000000D+00 E= 1.689538D-01 - MO Center= 3.5D-01, -6.2D-01, 3.1D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.149783 7 H s 32 0.772173 6 C py - 24 0.741226 5 H s 37 -0.725462 8 H s - 8 0.656271 1 C py 50 0.467818 11 H s - 22 -0.401162 4 H s 52 -0.358792 12 H s - 6 0.348782 1 C s 48 -0.337266 10 C pz - - Vector 21 Occ=0.000000D+00 E= 1.796822D-01 - MO Center= 2.8D-03, -1.6D-01, -1.9D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.062162 6 C s 37 -0.857324 8 H s - 20 0.797900 3 H s 39 0.721436 9 H s - 24 0.687054 5 H s 6 -0.675161 1 C s - 50 -0.621820 11 H s 8 0.565329 1 C py - 35 -0.546117 7 H s 22 -0.516408 4 H s - - Vector 22 Occ=0.000000D+00 E= 1.835237D-01 - MO Center= -7.7D-01, 3.3D-01, -3.4D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.724188 1 C s 45 -1.595459 10 C s - 39 1.043228 9 H s 22 -0.887697 4 H s - 20 -0.757821 3 H s 24 -0.679578 5 H s - 52 0.670271 12 H s 50 0.529891 11 H s - 48 0.391828 10 C pz 7 -0.277354 1 C px - - Vector 23 Occ=0.000000D+00 E= 2.029770D-01 - MO Center= -5.4D-03, -1.8D-01, 1.3D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.355315 6 C s 35 -0.878471 7 H s - 45 -0.818206 10 C s 20 -0.808858 3 H s - 9 -0.798512 1 C pz 22 0.698073 4 H s - 37 -0.679305 8 H s 52 0.629460 12 H s - 50 0.591407 11 H s 48 -0.509647 10 C pz - - Vector 24 Occ=0.000000D+00 E= 2.082228D-01 - MO Center= -7.6D-01, 5.1D-01, -3.9D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.021316 3 H s 50 1.004600 11 H s - 39 -0.982656 9 H s 9 0.879670 1 C pz - 48 -0.855892 10 C pz 22 -0.641787 4 H s - 45 -0.551134 10 C s 52 0.515119 12 H s - 24 -0.484946 5 H s 47 -0.425203 10 C py - - Vector 25 Occ=0.000000D+00 E= 2.327502D-01 - MO Center= 4.1D-02, 5.0D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.949968 5 H s 52 -0.936833 12 H s - 35 -0.850668 7 H s 46 0.848467 10 C px - 8 0.796636 1 C py 22 -0.785647 4 H s - 50 0.760210 11 H s 15 -0.640964 2 C s - 37 0.639777 8 H s 45 0.583013 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.569221D-01 - MO Center= -3.5D-01, 8.4D-02, -5.4D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.807527 2 C s 6 -1.126904 1 C s - 7 -1.055634 1 C px 45 -1.021757 10 C s - 47 1.000262 10 C py 30 -0.738444 6 C s - 16 -0.638251 2 C px 52 -0.459279 12 H s - 46 0.452704 10 C px 8 -0.449226 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.437079D-01 - MO Center= 2.8D-01, 3.3D-02, 3.8D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.856277 2 C py 32 -1.301152 6 C py - 47 1.267703 10 C py 16 1.235757 2 C px - 7 1.225268 1 C px 37 1.181277 8 H s - 45 -1.175783 10 C s 35 -1.039966 7 H s - 6 1.026722 1 C s 31 -0.589146 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.186231D-01 - MO Center= 1.0D+00, -5.1D-01, 2.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.935755 6 C s 16 2.726461 2 C px - 31 2.442329 6 C px 15 2.284985 2 C s - 17 -1.361095 2 C py 32 -1.323942 6 C py - 8 0.906883 1 C py 46 -0.767327 10 C px - 52 0.583427 12 H s 6 0.555956 1 C s - - Vector 29 Occ=0.000000D+00 E= 6.525802D-01 - MO Center= -4.5D-01, 1.6D-01, -3.7D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.579754 1 C py 46 -0.490669 10 C px - 4 -0.465898 1 C py 47 -0.407926 10 C py - 42 0.400833 10 C px 27 -0.379848 6 C px - 23 0.370446 5 H s 51 0.335056 12 H s - 7 -0.292017 1 C px 31 0.292251 6 C px - - - center of mass - -------------- - x = 0.01707684 y = 0.00718981 z = 0.10480101 - - moments of inertia (a.u.) - ------------------ - 200.771469118125 -13.765085709363 -9.300977646529 - -13.765085709363 225.261173816124 49.457798657776 - -9.300977646529 49.457798657776 369.796630750207 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.174174 0.212500 0.212500 -0.599175 - 1 0 1 0 0.038696 -0.334907 -0.334907 0.708510 - 1 0 0 1 -0.166650 -1.297705 -1.297705 2.428760 - - 2 2 0 0 -19.039196 -73.327149 -73.327149 127.615101 - 2 1 1 0 0.242276 -4.734540 -4.734540 9.711357 - 2 1 0 1 -0.184593 -2.629808 -2.629808 5.075022 - 2 0 2 0 -19.179332 -66.120973 -66.120973 113.062615 - 2 0 1 1 -0.253651 15.295757 15.295757 -30.845164 - 2 0 0 2 -20.895089 -21.281498 -21.281498 21.667907 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.416177 -1.331229 0.307617 -0.001799 0.001557 -0.002761 - 2 C 0.160143 -0.059397 0.358503 -0.000690 0.002424 0.001993 - 3 H -3.040687 -1.643114 -1.663152 -0.004011 -0.001217 -0.003188 - 4 H -3.873212 -0.144313 1.190828 -0.002413 0.001745 -0.002442 - 5 H -2.329430 -3.162145 1.248875 0.002849 0.002411 -0.001555 - 6 C 2.372688 -1.226943 0.637184 0.000801 0.002068 -0.004748 - 7 H 2.512486 -3.203175 1.147491 -0.002233 0.001720 -0.000156 - 8 H 4.101304 -0.168342 0.255757 0.000086 0.005450 -0.005612 - 9 H -0.046695 2.026579 -2.716572 0.006165 -0.021801 0.009327 - 10 C 0.145603 2.565331 -0.727524 0.000316 0.001603 0.003696 - 11 H -1.420467 3.728432 -0.030284 0.000595 0.001606 0.005461 - 12 H 1.923978 3.588016 -0.458867 0.000333 0.002435 -0.000013 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -156.36232974055773 - neb: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 811.2 - Time prior to 1st pass: 811.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.914D+05 #integrals = 8.793D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3711326180 -2.76D+02 9.69D-05 2.27D-05 811.8 - d= 0,ls=0.0,diis 2 -156.3711381080 -5.49D-06 2.13D-05 4.07D-07 812.1 - d= 0,ls=0.0,diis 3 -156.3711381387 -3.07D-08 1.06D-05 4.41D-07 812.4 - d= 0,ls=0.0,diis 4 -156.3711381947 -5.60D-08 2.41D-06 1.87D-08 812.7 - d= 0,ls=0.0,diis 5 -156.3711381969 -2.19D-09 6.91D-07 2.79D-09 812.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3711381973 -3.70D-10 1.16D-07 2.74D-11 813.2 - d= 0,ls=0.0,diis 7 -156.3711381973 -4.21D-12 7.31D-08 3.98D-12 813.5 - - - Total DFT energy = -156.371138197269 - One electron energy = -444.958432564989 - Coulomb energy = 193.746763362347 - Exchange-Corr. energy = -24.590543648665 - Nuclear repulsion energy = 119.431074654038 - - Numeric. integr. density = 31.999982303906 - - Total iterative time = 2.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010114D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985102 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.042568D-01 - MO Center= 4.9D-02, 1.8D-02, 2.2D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.333392 2 C s 45 0.244362 10 C s - 6 0.233540 1 C s 30 0.196793 6 C s - 11 0.171083 2 C s 10 -0.162038 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.901389D-01 - MO Center= -6.7D-01, 6.1D-02, -7.0D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.508245 1 C s 45 -0.405269 10 C s - 1 -0.166657 1 C s 2 0.157757 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.784401D-01 - MO Center= 4.3D-01, 3.7D-02, 3.8D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.414003 6 C s 45 -0.362136 10 C s - 6 -0.210083 1 C s 26 0.171163 6 C s - 25 -0.162640 6 C s 12 0.157046 2 C px - - Vector 8 Occ=2.000000D+00 E=-5.188712D-01 - MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468740 2 C s 30 -0.284169 6 C s - 45 -0.190879 10 C s 6 -0.185486 1 C s - 27 -0.184162 6 C px 43 -0.154236 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.520557D-01 - MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.250140 6 C py 3 -0.173361 1 C px - 34 -0.160987 7 H s 32 0.159881 6 C py - 13 0.151777 2 C py - - Vector 10 Occ=2.000000D+00 E=-4.432831D-01 - MO Center= 7.7D-02, -6.4D-02, 7.5D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.216917 1 C py 27 0.205434 6 C px - 12 -0.175952 2 C px 42 -0.169705 10 C px - 8 0.156326 1 C py 23 -0.155281 5 H s - - Vector 11 Occ=2.000000D+00 E=-4.315473D-01 - MO Center= -6.1D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.243975 10 C pz 5 0.216838 1 C pz - 48 0.178748 10 C pz 9 0.159017 1 C pz - 38 -0.158450 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.846008D-01 - MO Center= -8.9D-01, 3.0D-01, -2.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.284559 1 C pz 44 -0.240255 10 C pz - 9 0.227723 1 C pz 48 -0.191841 10 C pz - 19 -0.183660 3 H s 20 -0.169564 3 H s - 38 0.165041 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.702859D-01 - MO Center= -2.9D-01, -3.4D-01, 1.7D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.230214 1 C py 23 -0.191907 5 H s - 8 0.185153 1 C py 24 -0.180576 5 H s - 42 0.174076 10 C px 27 -0.172157 6 C px - 3 -0.158468 1 C px - - Vector 14 Occ=2.000000D+00 E=-3.638187D-01 - MO Center= 8.3D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.259486 10 C px 12 0.241038 2 C px - 46 -0.216466 10 C px 3 -0.182814 1 C px - 27 -0.182372 6 C px 51 -0.162693 12 H s - 52 -0.158035 12 H s 16 0.151403 2 C px - - Vector 15 Occ=2.000000D+00 E=-3.334736D-01 - MO Center= 2.1D-01, -9.3D-02, 7.5D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.259731 2 C py 43 -0.242017 10 C py - 47 -0.187570 10 C py 3 -0.182325 1 C px - 17 0.178254 2 C py 4 -0.167186 1 C py - 28 -0.163002 6 C py 35 0.158351 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.409289D-01 - MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.364909 6 C pz 29 0.336845 6 C pz - 18 0.303355 2 C pz 14 0.294842 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.519109D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.611793 6 C pz 18 0.581256 2 C pz - 14 0.356942 2 C pz 20 0.332958 3 H s - 29 -0.325003 6 C pz 39 0.309944 9 H s - 22 -0.204142 4 H s 17 0.195622 2 C py - 50 -0.186173 11 H s 32 -0.184631 6 C py - - Vector 18 Occ=0.000000D+00 E= 1.186392D-01 - MO Center= -3.0D-01, 2.0D-01, -8.7D-02, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.256107 1 C s 45 1.198332 10 C s - 52 -0.675850 12 H s 22 -0.670108 4 H s - 24 -0.660818 5 H s 30 0.650056 6 C s - 50 -0.633614 11 H s 20 -0.613778 3 H s - 39 -0.604054 9 H s 37 -0.559046 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.577857D-01 - MO Center= -1.6D-01, 4.1D-01, -8.1D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -0.872330 12 H s 46 0.825964 10 C px - 22 0.691585 4 H s 50 0.691977 11 H s - 24 -0.688474 5 H s 39 0.620401 9 H s - 37 -0.615032 8 H s 20 0.532932 3 H s - 8 -0.518666 1 C py 7 0.496392 1 C px - - Vector 20 Occ=0.000000D+00 E= 1.672802D-01 - MO Center= 4.1D-01, -5.5D-01, 2.6D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.063877 7 H s 37 -0.850591 8 H s - 32 0.749676 6 C py 24 0.677920 5 H s - 8 0.640774 1 C py 6 0.476370 1 C s - 45 -0.458095 10 C s 22 -0.426188 4 H s - 50 0.396208 11 H s 52 -0.386072 12 H s - - Vector 21 Occ=0.000000D+00 E= 1.835212D-01 - MO Center= -7.8D-01, 2.0D-01, -2.4D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.741367 1 C s 45 -1.552309 10 C s - 24 -0.893887 5 H s 20 -0.839279 3 H s - 39 0.819644 9 H s 50 0.731873 11 H s - 22 -0.677050 4 H s 52 0.665703 12 H s - 47 -0.290542 10 C py 37 0.260666 8 H s - - Vector 22 Occ=0.000000D+00 E= 1.876625D-01 - MO Center= 2.9D-01, -9.2D-03, -1.9D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.273920 6 C s 39 0.848582 9 H s - 37 -0.822216 8 H s 45 -0.818556 10 C s - 35 -0.769565 7 H s 22 -0.582827 4 H s - 48 0.583398 10 C pz 52 0.585633 12 H s - 20 0.557932 3 H s 24 0.501158 5 H s - - Vector 23 Occ=0.000000D+00 E= 2.004145D-01 - MO Center= -3.5D-01, -2.4D-01, 1.4D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.217061 6 C s 9 -0.920966 1 C pz - 20 -0.902323 3 H s 22 0.876181 4 H s - 35 -0.771098 7 H s 37 -0.603263 8 H s - 45 -0.601983 10 C s 50 0.564856 11 H s - 48 -0.520202 10 C pz 52 0.476465 12 H s - - Vector 24 Occ=0.000000D+00 E= 2.057675D-01 - MO Center= -7.8D-01, 7.7D-01, -3.8D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -1.122153 11 H s 39 1.062974 9 H s - 48 0.962730 10 C pz 20 -0.885063 3 H s - 22 0.775368 4 H s 9 -0.752547 1 C pz - 47 0.420470 10 C py 45 0.326880 10 C s - 30 -0.311113 6 C s 52 -0.305097 12 H s - - Vector 25 Occ=0.000000D+00 E= 2.344206D-01 - MO Center= 1.6D-01, 4.6D-02, 1.2D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -1.046313 12 H s 24 1.006617 5 H s - 46 0.868349 10 C px 35 -0.760980 7 H s - 8 0.751575 1 C py 37 0.711560 8 H s - 22 -0.630592 4 H s 50 0.569706 11 H s - 45 0.512568 10 C s 32 -0.508594 6 C py - - Vector 26 Occ=0.000000D+00 E= 2.516347D-01 - MO Center= -3.4D-01, 1.1D-01, -7.5D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.825023 2 C s 6 -1.113909 1 C s - 45 -1.030729 10 C s 7 -0.996280 1 C px - 47 0.995022 10 C py 30 -0.732982 6 C s - 16 -0.631846 2 C px 8 -0.515686 1 C py - 46 0.345388 10 C px 52 -0.312546 12 H s - - Vector 27 Occ=0.000000D+00 E= 3.447080D-01 - MO Center= 2.3D-01, -2.0D-02, 3.9D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.905475 2 C py 32 -1.281028 6 C py - 7 1.270722 1 C px 47 1.245043 10 C py - 16 1.224642 2 C px 37 1.145958 8 H s - 45 -1.143628 10 C s 6 1.076036 1 C s - 35 -1.074988 7 H s 31 -0.654717 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.302664D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.892843 6 C s 16 2.688427 2 C px - 31 2.479943 6 C px 15 2.300558 2 C s - 17 -1.382533 2 C py 32 -1.315503 6 C py - 8 0.917231 1 C py 46 -0.792238 10 C px - 52 0.626995 12 H s 18 0.616945 2 C pz - - Vector 29 Occ=0.000000D+00 E= 6.506624D-01 - MO Center= -4.6D-01, 2.1D-01, -8.9D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.613866 1 C py 46 -0.570090 10 C px - 4 -0.483086 1 C py 42 0.440602 10 C px - 23 0.372373 5 H s 51 0.348450 12 H s - 27 -0.341095 6 C px 47 -0.335784 10 C py - 43 0.272104 10 C py 15 -0.261570 2 C s - - - center of mass - -------------- - x = 0.01715511 y = 0.01117595 z = 0.04604434 - - moments of inertia (a.u.) - ------------------ - 207.546581613402 -12.953155695478 -11.175694813820 - -12.953155695478 225.187475101316 54.008805622202 - -11.175694813820 54.008805622202 372.009969929783 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.172325 0.246520 0.246520 -0.665366 - 1 0 1 0 0.060999 -0.443341 -0.443341 0.947681 - 1 0 0 1 -0.115455 -0.457353 -0.457353 0.799252 - - 2 2 0 0 -19.014539 -72.615328 -72.615328 126.216118 - 2 1 1 0 0.183709 -4.472679 -4.472679 9.129068 - 2 1 0 1 -0.022207 -3.233951 -3.233951 6.445694 - 2 0 2 0 -19.123534 -67.676868 -67.676868 116.230202 - 2 0 1 1 -0.456753 16.746913 16.746913 -33.950579 - 2 0 0 2 -20.777420 -21.936407 -21.936407 23.095395 - - - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.386237 -1.361220 0.281140 -0.001223 0.000651 -0.000722 - 2 C 0.175846 -0.067749 0.199372 -0.000121 0.000863 0.003259 - 3 H -3.164615 -1.525673 -1.644495 -0.001743 -0.000415 -0.001549 - 4 H -3.753647 -0.252486 1.382714 -0.001655 0.000972 -0.000951 - 5 H -2.239780 -3.259457 1.081939 0.000862 0.000526 -0.000870 - 6 C 2.371519 -1.221831 0.642002 0.000796 0.000893 -0.000602 - 7 H 2.476421 -3.189249 1.210439 -0.001013 -0.000129 -0.000865 - 8 H 4.136596 -0.204733 0.353353 0.000186 0.003114 -0.003156 - 9 H -0.433448 2.413395 -2.815883 0.001419 -0.007695 0.002190 - 10 C 0.113074 2.595611 -0.824204 0.000986 -0.000440 0.002027 - 11 H -1.289044 3.767526 0.151738 0.000760 0.000209 0.000778 - 12 H 1.956945 3.529492 -0.710418 0.000746 0.001452 0.000461 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 9 - neb: final energy -156.37113819726918 - neb: sum0,sum0_old= 5.0369061681855731E-002 6.2672879355121225E-002 1 T 0.10000000000000002 - - neb: Path Energy # 4 - ---------------------------- - neb: 1 -156.37324321788495 - neb: 2 -156.37116939073667 - neb: 3 -156.36253350022304 - neb: 4 -156.32643689086768 - neb: 5 -156.23232467159761 - neb: 6 -156.23014133771511 - neb: 7 -156.32463816640436 - neb: 8 -156.36232974055773 - neb: 9 -156.37113819726918 - neb: 10 -156.37318706516635 - - - XYZ FILE for bead_list:bead_list - ------------------------------------------ - 12 - energy= -156.37324321788495 -C -1.300280 -0.634751 0.116911 -C 0.005174 0.129343 0.001902 -H -1.454897 -1.265552 -0.768832 -H -2.152852 0.043728 0.214701 -H -1.280033 -1.299489 0.991016 -C 1.245583 -0.732863 -0.136895 -H 1.348056 -1.399920 0.729643 -H 2.149766 -0.122068 -0.215375 -H 1.173544 -1.367715 -1.030273 -C 0.058497 1.462640 0.021371 -H -0.837380 2.067801 0.121336 -H 0.999949 1.996997 -0.061952 - 12 - energy= -156.37116939073667 -C -1.297174 -0.658415 0.143861 -C -0.006429 0.134982 0.084554 -H -1.454033 -1.191672 -0.807122 -H -2.154094 -0.003680 0.315946 -H -1.256770 -1.423247 0.930591 -C 1.230106 -0.708202 -0.106048 -H 1.296517 -1.514023 0.633388 -H 2.147944 -0.114104 -0.064159 -H 1.136214 -1.151055 -1.103607 -C 0.058845 1.464240 0.018268 -H -0.826404 2.088931 0.059259 -H 1.021344 1.950023 -0.125184 - 12 - energy= -156.36253350022304 -C -1.295088 -0.676556 0.161467 -C -0.018420 0.144693 0.165858 -H -1.473762 -1.107290 -0.840971 -H -2.148284 -0.049636 0.419198 -H -1.228777 -1.528442 0.851416 -C 1.218908 -0.674563 -0.066998 -H 1.256882 -1.587779 0.538383 -H 2.148069 -0.113849 0.069561 -H 1.066148 -0.866321 -1.132755 -C 0.057305 1.465374 0.015668 -H -0.818507 2.100247 0.024199 -H 1.034840 1.913068 -0.167262 - 12 - energy= -156.32643689086768 -C -1.290767 -0.684585 0.160972 -C -0.024302 0.156489 0.205148 -H -1.527424 -1.032415 -0.863658 -H -2.117510 -0.072092 0.511807 -H -1.196403 -1.589563 0.776385 -C 1.222528 -0.647153 -0.030187 -H 1.243612 -1.616772 0.506989 -H 2.155722 -0.108539 0.161801 -H 0.885353 -0.465455 -1.088753 -C 0.051342 1.468630 -0.021981 -H -0.820640 2.096691 0.023242 -H 1.036579 1.912160 -0.184219 - 12 - energy= -156.23232467159761 -C -1.290560 -0.688734 0.157387 -C 0.010873 0.114727 0.146015 -H -1.581142 -1.015918 -0.853801 -H -2.083981 -0.052296 0.547596 -H -1.198074 -1.589549 0.774743 -C 1.253789 -0.675215 0.063814 -H 1.265393 -1.655492 0.573070 -H 2.177571 -0.107485 0.157287 -H 0.593852 -0.084625 -1.078529 -C 0.051103 1.459391 -0.110973 -H -0.823610 2.061970 0.027205 -H 1.030667 1.930500 -0.178550 - 12 - energy= -156.23014133771511 -C -1.285601 -0.697234 0.158568 -C 0.073786 0.004932 0.158983 -H -1.587101 -1.005296 -0.854949 -H -2.073629 -0.041384 0.545207 -H -1.213194 -1.592017 0.776063 -C 1.261520 -0.680533 0.212573 -H 1.294629 -1.679449 0.600227 -H 2.179376 -0.100138 0.130300 -H 0.373436 0.302691 -1.135266 -C 0.069768 1.420242 -0.249822 -H -0.816637 2.019898 0.012872 -H 1.019866 1.940432 -0.153347 - 12 - energy= -156.32463816640436 -C -1.282154 -0.698418 0.162867 -C 0.084899 -0.033455 0.232401 -H -1.572146 -0.954434 -0.874700 -H -2.073079 -0.039953 0.546332 -H -1.242529 -1.618157 0.741161 -C 1.258578 -0.664950 0.301645 -H 1.325700 -1.695131 0.605580 -H 2.170042 -0.089725 0.121708 -H 0.206684 0.731854 -1.267595 -C 0.091565 1.357608 -0.333092 -H -0.784253 1.968659 -0.036918 -H 1.009195 1.924185 -0.146245 - 12 - energy= -156.36232974055773 -C -1.278585 -0.704456 0.162784 -C 0.084744 -0.031431 0.189712 -H -1.609062 -0.869498 -0.880102 -H -2.049615 -0.076367 0.630159 -H -1.232681 -1.673334 0.660876 -C 1.255572 -0.649270 0.337183 -H 1.329550 -1.695047 0.607226 -H 2.170316 -0.089083 0.135341 -H -0.024710 1.072419 -1.437548 -C 0.077050 1.357514 -0.384989 -H -0.751678 1.973000 -0.016026 -H 1.018125 1.898695 -0.242822 - 12 - energy= -156.37113819726918 -C -1.262742 -0.720326 0.148773 -C 0.093054 -0.035851 0.105503 -H -1.674641 -0.807351 -0.870229 -H -1.986344 -0.133610 0.731701 -H -1.185240 -1.724830 0.572537 -C 1.254953 -0.646565 0.339733 -H 1.310465 -1.687677 0.640536 -H 2.188992 -0.108340 0.186986 -H -0.229371 1.277113 -1.490100 -C 0.059836 1.373537 -0.436150 -H -0.682133 1.993688 0.080296 -H 1.035570 1.867726 -0.375937 - 12 - energy= -156.37318706516635 -C -1.243162 -0.741046 0.129202 -C 0.103882 -0.041990 0.021709 -H -1.744537 -0.764197 -0.850658 -H -1.902981 -0.197267 0.822613 -H -1.133470 -1.770882 0.487565 -C 1.252389 -0.644960 0.342810 -H 1.276601 -1.672745 0.698321 -H 2.209763 -0.132513 0.261731 -H -0.401488 1.431839 -1.480581 -C 0.050010 1.392581 -0.477357 -H -0.574854 2.007810 0.188115 -H 1.051000 1.838961 -0.526409 - - neb: imax,Gmax= 98 0.10917173578041085 - - NEB Method - algorithm = 0 - maxiter = 10 - nbeads = 10 - nhist = 10 - natoms = 12 - stepsize = 0.100E+00 - trust = 0.100E+00 - kbeads = 0.100E+01 - Gmax tolerance = 0.450E-03 - Grms tolerance = 0.300E-03 - Xmax tolerance = 0.180E-03 - Xrms tolerance = 0.120E-03 - - - Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime - ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 4 -156.323706 -156.232325 -156.373243 -156.230141 1.09172 0.00623 0.00169 0.06520 12019.9 - - - neb: iteration # 5 5 - neb: using fixed point - neb: ||,= 7.1921809421070931E-002 0.14378353694561713 - neb: running internal beads - neb: running bead 2 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 814.2 - Time prior to 1st pass: 814.2 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.917D+05 #integrals = 8.764D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3710806081 -2.76D+02 9.70D-05 2.40D-05 814.9 - d= 0,ls=0.0,diis 2 -156.3710857057 -5.10D-06 3.71D-05 1.85D-06 815.2 - d= 0,ls=0.0,diis 3 -156.3710857302 -2.45D-08 2.02D-05 1.87D-06 815.5 - d= 0,ls=0.0,diis 4 -156.3710859617 -2.31D-07 4.01D-06 7.47D-08 815.8 - d= 0,ls=0.0,diis 5 -156.3710859714 -9.71D-09 6.64D-07 1.99D-09 816.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3710859717 -2.62D-10 1.78D-07 7.29D-11 816.4 - d= 0,ls=0.0,diis 7 -156.3710859717 -9.55D-12 9.91D-08 6.26D-12 816.7 - - - Total DFT energy = -156.371085971685 - One electron energy = -445.286675958801 - Coulomb energy = 193.914625950385 - Exchange-Corr. energy = -24.598013858569 - Nuclear repulsion energy = 119.598977895300 - - Numeric. integr. density = 31.999982244687 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.010060D+01 - MO Center= 5.9D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985092 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.050730D-01 - MO Center= 2.5D-02, 4.9D-02, 2.3D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.332969 2 C s 30 0.244353 6 C s - 6 0.234329 1 C s 45 0.195671 10 C s - 11 0.171060 2 C s 10 -0.162074 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.906722D-01 - MO Center= -2.8D-01, -5.9D-01, 3.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.505891 1 C s 30 -0.409151 6 C s - 1 -0.165858 1 C s 2 0.156934 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.788615D-01 - MO Center= 2.3D-01, 3.7D-01, -5.2D-03, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.414605 10 C s 30 -0.357590 6 C s - 6 -0.213941 1 C s 13 0.196588 2 C py - 41 0.171635 10 C s 40 -0.163104 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.190228D-01 - MO Center= 2.0D-02, 4.5D-01, 1.7D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.468896 2 C s 45 -0.283620 10 C s - 43 -0.209124 10 C py 30 -0.190443 6 C s - 6 -0.186692 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.524684D-01 - MO Center= 1.8D-02, 4.8D-01, 3.4D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.271282 10 C px 12 0.205441 2 C px - 28 0.184059 6 C py 46 0.175336 10 C px - 49 -0.160053 11 H s 4 -0.155200 1 C py - - Vector 10 Occ=2.000000D+00 E=-4.437968D-01 - MO Center= -3.9D-02, 1.3D-01, 5.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.226895 2 C py 43 -0.210476 10 C py - 27 0.206808 6 C px 3 -0.183642 1 C px - 21 0.155676 4 H s 17 0.152257 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.322047D-01 - MO Center= 5.7D-02, -7.6D-01, -5.4D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.260853 6 C pz 5 0.235708 1 C pz - 33 0.190837 6 C pz 9 0.172528 1 C pz - 14 0.158038 2 C pz 38 -0.158641 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.849456D-01 - MO Center= -1.9D-01, -9.4D-01, -8.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.293115 1 C pz 29 -0.261645 6 C pz - 9 0.234542 1 C pz 33 -0.209627 6 C pz - 19 -0.184659 3 H s 20 -0.170124 3 H s - 38 0.164968 9 H s - - Vector 13 Occ=2.000000D+00 E=-3.703870D-01 - MO Center= -4.5D-01, -1.8D-02, 1.3D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.263129 1 C py 8 0.207965 1 C py - 42 0.197531 10 C px 21 0.190685 4 H s - 22 0.178974 4 H s - - Vector 14 Occ=2.000000D+00 E=-3.641259D-01 - MO Center= 5.1D-01, -2.2D-01, 2.4D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -0.273674 6 C py 13 0.261847 2 C py - 43 -0.236868 10 C py 32 -0.221096 6 C py - 17 0.164865 2 C py 36 -0.160976 8 H s - 4 -0.155732 1 C py 37 -0.155852 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.335813D-01 - MO Center= 8.6D-03, 2.5D-01, 2.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.294362 2 C px 3 -0.239830 1 C px - 27 -0.231590 6 C px 16 0.203239 2 C px - 7 -0.193408 1 C px 31 -0.183197 6 C px - 42 -0.180245 10 C px 50 0.157667 11 H s - 46 -0.153331 10 C px - - Vector 16 Occ=2.000000D+00 E=-2.408826D-01 - MO Center= 2.4D-02, 6.4D-01, 3.2D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.375857 10 C pz 44 0.348021 10 C pz - 18 0.313245 2 C pz 14 0.309093 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.552463D-02 - MO Center= 4.4D-04, 5.6D-01, 3.1D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635165 10 C pz 18 0.616138 2 C pz - 14 0.373683 2 C pz 44 -0.339119 10 C pz - 20 0.335689 3 H s 39 0.310677 9 H s - 24 -0.203213 5 H s 35 -0.187356 7 H s - - Vector 18 Occ=0.000000D+00 E= 1.189398D-01 - MO Center= 1.3D-02, -3.5D-01, 6.6D-03, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.257949 1 C s 30 1.199551 6 C s - 24 -0.672678 5 H s 37 -0.675878 8 H s - 22 -0.660860 4 H s 45 0.650327 10 C s - 35 -0.634718 7 H s 20 -0.615224 3 H s - 39 -0.604378 9 H s 52 -0.559444 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.581794D-01 - MO Center= 2.6D-01, -3.4D-01, 4.7D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.871967 8 H s 8 -0.727470 1 C py - 32 -0.722688 6 C py 35 -0.700444 7 H s - 22 0.691738 4 H s 24 -0.693661 5 H s - 39 -0.614008 9 H s 52 0.616120 12 H s - 20 -0.536400 3 H s 45 -0.455909 10 C s - - Vector 20 Occ=0.000000D+00 E= 1.679308D-01 - MO Center= -2.9D-01, 7.1D-01, 7.8D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.069635 11 H s 52 -0.857243 12 H s - 46 0.826204 10 C px 22 0.686280 4 H s - 7 0.638954 1 C px 31 0.480855 6 C px - 6 0.455065 1 C s 30 -0.446936 6 C s - 24 -0.427368 5 H s 37 -0.397713 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.842253D-01 - MO Center= -2.6D-01, -7.8D-01, -7.1D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.764545 1 C s 30 -1.531961 6 C s - 22 -0.909515 4 H s 20 -0.871810 3 H s - 39 0.779326 9 H s 35 0.766325 7 H s - 24 -0.650478 5 H s 37 0.639043 8 H s - 7 -0.328433 1 C px 16 0.297318 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.881213D-01 - MO Center= 1.8D-01, 1.6D-01, -2.3D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.242325 10 C s 39 0.892452 9 H s - 30 -0.886925 6 C s 52 -0.791017 12 H s - 50 -0.766303 11 H s 33 0.673064 6 C pz - 24 -0.641617 5 H s 37 0.608614 8 H s - 9 0.574047 1 C pz 20 0.545537 3 H s - - Vector 23 Occ=0.000000D+00 E= 2.012040D-01 - MO Center= -4.0D-01, -7.8D-02, 1.2D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.253878 10 C s 9 -0.927581 1 C pz - 20 -0.890784 3 H s 24 0.860463 5 H s - 50 -0.782936 11 H s 52 -0.630487 12 H s - 30 -0.609895 6 C s 35 0.555197 7 H s - 33 -0.533527 6 C pz 22 0.488324 4 H s - - Vector 24 Occ=0.000000D+00 E= 2.065516D-01 - MO Center= 2.8D-01, -1.1D+00, -9.8D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 -1.118778 7 H s 39 1.083357 9 H s - 33 1.051941 6 C pz 20 -0.887273 3 H s - 9 -0.786207 1 C pz 24 0.773088 5 H s - 30 0.315908 6 C s 37 -0.305723 8 H s - 45 -0.292542 10 C s 29 0.270067 6 C pz - - Vector 25 Occ=0.000000D+00 E= 2.352366D-01 - MO Center= 1.0D-01, 1.5D-01, 1.1D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -1.054817 8 H s 22 1.006373 4 H s - 32 0.929477 6 C py 8 -0.799477 1 C py - 50 -0.758331 11 H s 52 0.721719 12 H s - 24 -0.635772 5 H s 46 -0.632490 10 C px - 35 0.583940 7 H s 30 0.502659 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.529000D-01 - MO Center= -8.4D-02, -3.4D-01, 2.9D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.846836 2 C s 6 -1.133554 1 C s - 31 1.050923 6 C px 30 -1.041721 6 C s - 7 -0.976116 1 C px 45 -0.729913 10 C s - 17 -0.699983 2 C py 8 -0.563956 1 C py - 47 0.377149 10 C py 52 0.299542 12 H s - - Vector 27 Occ=0.000000D+00 E= 3.454740D-01 - MO Center= 8.1D-02, 2.2D-01, 7.5D-03, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.329907 2 C px 46 -1.473114 10 C px - 30 -1.145947 6 C s 52 1.146565 12 H s - 6 1.090986 1 C s 50 -1.076414 11 H s - 32 -0.983154 6 C py 31 0.952156 6 C px - 8 0.944064 1 C py 7 0.925591 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.305289D-01 - MO Center= 4.7D-02, 1.2D+00, 2.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.093312 2 C py 45 -2.904749 10 C s - 47 2.845105 10 C py 15 2.303925 2 C s - 7 0.881273 1 C px 31 -0.862237 6 C px - 37 0.628693 8 H s 22 0.603187 4 H s - 6 0.502373 1 C s 50 -0.415876 11 H s - - Vector 29 Occ=0.000000D+00 E= 6.508431D-01 - MO Center= -6.1D-02, -5.0D-01, 2.8D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.582323 6 C px 8 0.510798 1 C py - 27 -0.464310 6 C px 7 -0.451311 1 C px - 3 0.397285 1 C px 21 -0.372266 4 H s - 43 0.362970 10 C py 36 -0.350163 8 H s - 4 -0.328009 1 C py 32 0.314254 6 C py - - - center of mass - -------------- - x = -0.00938632 y = 0.04860034 z = 0.05235731 - - moments of inertia (a.u.) - ------------------ - 200.627815566228 -3.991925656367 18.637424058320 - -3.991925656367 213.845340583725 -0.013460093125 - 18.637424058320 -0.013460093125 387.959009538774 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.023310 0.162902 0.162902 -0.349115 - 1 0 1 0 -0.202415 -0.148203 -0.148203 0.093991 - 1 0 0 1 -0.076225 -0.696798 -0.696798 1.317371 - - 2 2 0 0 -18.860833 -75.205002 -75.205002 131.549172 - 2 1 1 0 0.056105 -1.216861 -1.216861 2.489827 - 2 1 0 1 -0.163423 5.844808 5.844808 -11.853039 - 2 0 2 0 -19.199168 -69.967190 -69.967190 120.735213 - 2 0 1 1 -0.162126 0.030763 0.030763 -0.223652 - 2 0 0 2 -20.858179 -16.665411 -16.665411 12.472643 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.451485 -1.244030 0.272559 0.000336 -0.001378 -0.000437 - 2 C -0.012714 0.255504 0.161692 -0.000022 0.000211 0.003014 - 3 H -2.749222 -2.246711 -1.526207 -0.000593 -0.001095 -0.000614 - 4 H -4.071139 -0.009206 0.602653 0.001778 0.000051 -0.000868 - 5 H -2.373559 -2.692789 1.754593 0.000280 -0.001447 -0.001178 - 6 C 2.324443 -1.336831 -0.198885 -0.000308 0.000732 0.001094 - 7 H 2.448340 -2.863484 1.192206 0.000510 0.001235 0.000027 - 8 H 4.058730 -0.215853 -0.115877 0.000418 -0.000452 0.000480 - 9 H 2.146074 -2.162411 -2.085965 -0.005819 0.006408 0.001985 - 10 C 0.110465 2.767136 0.034682 0.000980 -0.000277 -0.000532 - 11 H -1.561450 3.948444 0.111970 0.000071 -0.001362 -0.000766 - 12 H 1.928862 3.685325 -0.236288 0.002367 -0.002625 -0.002206 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 2 - neb: final energy -156.37108597168543 - neb: running bead 3 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 817.4 - Time prior to 1st pass: 817.4 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.784D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3619671916 -2.76D+02 1.92D-04 8.33D-05 818.2 - d= 0,ls=0.0,diis 2 -156.3619852402 -1.80D-05 3.89D-05 1.15D-06 818.5 - d= 0,ls=0.0,diis 3 -156.3619853165 -7.63D-08 1.84D-05 1.44D-06 818.8 - d= 0,ls=0.0,diis 4 -156.3619854980 -1.81D-07 4.77D-06 6.45D-08 819.1 - d= 0,ls=0.0,diis 5 -156.3619855048 -6.84D-09 1.74D-06 1.33D-08 819.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3619855066 -1.77D-09 2.85D-07 1.05D-10 819.7 - d= 0,ls=0.0,diis 7 -156.3619855066 -1.91D-11 7.91D-08 4.99D-12 820.0 - - - Total DFT energy = -156.361985506627 - One electron energy = -446.131310947378 - Coulomb energy = 194.341289251459 - Exchange-Corr. energy = -24.602335252330 - Nuclear repulsion energy = 120.030371441622 - - Numeric. integr. density = 31.999982718073 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009859D+01 - MO Center= 5.6D-02, 1.5D+00, 1.5D-02, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985175 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.090696D-01 - MO Center= 5.7D-02, 4.6D-02, 4.0D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.339758 2 C s 30 0.252353 6 C s - 6 0.222431 1 C s 45 0.185756 10 C s - 11 0.168582 2 C s 10 -0.162112 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.917093D-01 - MO Center= -4.9D-01, -5.4D-01, 7.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.535565 1 C s 30 -0.355669 6 C s - 1 -0.175593 1 C s 2 0.166219 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.771948D-01 - MO Center= 3.5D-01, 3.8D-01, -1.7D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413014 10 C s 30 0.399876 6 C s - 13 -0.194190 2 C py 41 -0.169224 10 C s - 40 0.161635 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.171426D-01 - MO Center= 4.1D-02, 4.2D-01, 3.7D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.477000 2 C s 45 -0.285082 10 C s - 43 -0.203281 10 C py 30 -0.201516 6 C s - 6 -0.186691 1 C s 27 -0.150536 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.529026D-01 - MO Center= 3.8D-02, 3.7D-01, 6.4D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.256277 10 C px 12 0.192483 2 C px - 28 0.185377 6 C py 46 0.165517 10 C px - 49 -0.160621 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.443244D-01 - MO Center= 3.3D-03, 1.1D-01, 8.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.214631 2 C py 27 0.209656 6 C px - 43 -0.202111 10 C py 3 -0.174301 1 C px - 21 0.152955 4 H s 36 0.151141 8 H s - - Vector 11 Occ=2.000000D+00 E=-4.357654D-01 - MO Center= 9.6D-02, -5.7D-01, -6.7D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.259139 6 C pz 5 0.201116 1 C pz - 33 0.184846 6 C pz 38 -0.177992 9 H s - 39 -0.159279 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.872895D-01 - MO Center= -4.6D-01, -8.1D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.306927 1 C pz 9 0.245198 1 C pz - 29 -0.220345 6 C pz 19 -0.209182 3 H s - 20 -0.196556 3 H s 33 -0.177226 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.719208D-01 - MO Center= -5.1D-01, -1.1D-02, 2.0D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.277927 1 C py 8 0.219071 1 C py - 42 0.201395 10 C px 21 0.171617 4 H s - 23 -0.170652 5 H s 24 -0.167225 5 H s - 22 0.158225 4 H s 51 0.154971 12 H s - 52 0.152716 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.614545D-01 - MO Center= 6.5D-01, -3.0D-01, 7.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.267696 6 C py 13 -0.237300 2 C py - 32 0.215533 6 C py 43 0.209463 10 C py - 36 0.184740 8 H s 37 0.184483 8 H s - 35 -0.158871 7 H s 34 -0.150547 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.305527D-01 - MO Center= 3.9D-02, 2.1D-01, 4.8D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.292418 2 C px 3 -0.226123 1 C px - 27 -0.221191 6 C px 16 0.205543 2 C px - 7 -0.186102 1 C px 31 -0.174342 6 C px - 42 -0.169510 10 C px 50 0.163360 11 H s - - Vector 16 Occ=2.000000D+00 E=-2.376054D-01 - MO Center= 2.9D-02, 6.7D-01, 4.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.371597 10 C pz 44 0.345210 10 C pz - 18 0.318415 2 C pz 14 0.307718 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.309108D-02 - MO Center= -3.3D-02, 5.6D-01, 4.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.617208 2 C pz 48 -0.620089 10 C pz - 20 0.403163 3 H s 14 0.371520 2 C pz - 39 0.350220 9 H s 44 -0.327872 10 C pz - 6 -0.159177 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.172232D-01 - MO Center= 4.8D-02, -4.2D-01, 1.1D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.246689 1 C s 30 1.176839 6 C s - 24 -0.727957 5 H s 35 -0.657624 7 H s - 39 -0.629121 9 H s 37 -0.623866 8 H s - 22 -0.613084 4 H s 45 0.599329 10 C s - 20 -0.580420 3 H s 52 -0.565389 12 H s - - Vector 19 Occ=0.000000D+00 E= 1.587209D-01 - MO Center= 4.4D-01, -2.3D-01, 9.9D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.932163 8 H s 35 -0.714404 7 H s - 32 -0.700958 6 C py 52 0.698952 12 H s - 8 -0.693072 1 C py 22 0.690512 4 H s - 24 -0.655103 5 H s 39 -0.581456 9 H s - 45 -0.507369 10 C s 31 -0.486633 6 C px - - Vector 20 Occ=0.000000D+00 E= 1.694313D-01 - MO Center= -3.9D-01, 6.9D-01, 1.2D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.153846 11 H s 46 0.793943 10 C px - 22 0.749170 4 H s 52 -0.726091 12 H s - 7 0.677428 1 C px 35 0.464690 7 H s - 31 0.414460 6 C px 24 -0.404742 5 H s - 16 0.361254 2 C px 37 -0.358342 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.797015D-01 - MO Center= -1.5D-01, 3.9D-02, -2.2D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.050453 10 C s 52 -0.850040 12 H s - 20 0.822076 3 H s 39 0.717746 9 H s - 6 -0.704230 1 C s 22 0.692429 4 H s - 35 -0.629981 7 H s 33 0.619083 6 C pz - 9 0.595971 1 C pz 50 -0.543793 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.839274D-01 - MO Center= -7.8D-02, -8.8D-01, -1.5D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.717907 1 C s 30 -1.609786 6 C s - 39 1.051969 9 H s 24 -0.908127 5 H s - 20 -0.745103 3 H s 37 0.674814 8 H s - 22 -0.661472 4 H s 35 0.525007 7 H s - 33 0.367414 6 C pz 16 0.313815 2 C px - - Vector 23 Occ=0.000000D+00 E= 2.036599D-01 - MO Center= -8.6D-02, 1.7D-01, 9.0D-02, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.379476 10 C s 50 -0.894652 11 H s - 30 -0.844787 6 C s 9 -0.778375 1 C pz - 20 -0.755837 3 H s 52 -0.696277 12 H s - 24 0.658881 5 H s 37 0.662150 8 H s - 35 0.626858 7 H s 33 -0.577072 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.084560D-01 - MO Center= -2.2D-02, -9.7D-01, -1.7D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.065292 3 H s 39 -0.971674 9 H s - 35 0.962712 7 H s 33 -0.911971 6 C pz - 9 0.906137 1 C pz 24 -0.663185 5 H s - 30 -0.515903 6 C s 22 -0.513059 4 H s - 37 0.494868 8 H s 15 0.339057 2 C s - - Vector 25 Occ=0.000000D+00 E= 2.334126D-01 - MO Center= 2.5D-02, 7.5D-02, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.951061 4 H s 32 0.948939 6 C py - 37 -0.941476 8 H s 50 -0.849610 11 H s - 24 -0.792713 5 H s 35 0.774618 7 H s - 8 -0.767352 1 C py 46 -0.652814 10 C px - 52 0.651203 12 H s 15 -0.601883 2 C s - - Vector 26 Occ=0.000000D+00 E= 2.578375D-01 - MO Center= -1.2D-01, -3.3D-01, 1.6D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.831048 2 C s 6 -1.144661 1 C s - 31 1.099339 6 C px 30 -1.029206 6 C s - 7 -0.940189 1 C px 45 -0.741457 10 C s - 17 -0.683250 2 C py 8 -0.664502 1 C py - 37 -0.444183 8 H s 47 0.399628 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.443571D-01 - MO Center= 1.5D-01, 2.4D-01, 1.2D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.289008 2 C px 46 -1.454495 10 C px - 30 -1.178452 6 C s 52 1.181276 12 H s - 6 1.039945 1 C s 50 -1.041958 11 H s - 31 0.999800 6 C px 8 0.941375 1 C py - 32 -0.945158 6 C py 7 0.855129 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.185584D-01 - MO Center= 4.5D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.079230 2 C py 45 -2.945724 10 C s - 47 2.765236 10 C py 15 2.287745 2 C s - 7 0.888798 1 C px 31 -0.808897 6 C px - 37 0.584289 8 H s 6 0.560775 1 C s - 22 0.531989 4 H s 32 -0.390508 6 C py - - Vector 29 Occ=0.000000D+00 E= 6.528235D-01 - MO Center= -1.1D-01, -4.6D-01, 6.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.601922 6 C px 8 0.585555 1 C py - 27 -0.454700 6 C px 43 0.383898 10 C py - 7 -0.368904 1 C px 21 -0.370196 4 H s - 3 0.359898 1 C px 4 -0.352366 1 C py - 36 -0.336289 8 H s 23 0.290184 5 H s - - - center of mass - -------------- - x = -0.02181176 y = 0.06462192 z = 0.10512038 - - moments of inertia (a.u.) - ------------------ - 198.867991545763 -8.491748247529 17.011772852372 - -8.491748247529 211.601857419993 3.202880224471 - 17.011772852372 3.202880224471 383.530182783475 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.036743 0.367959 0.367959 -0.772660 - 1 0 1 0 -0.204093 -0.434132 -0.434132 0.664171 - 1 0 0 1 -0.131060 -1.428174 -1.428174 2.725289 - - 2 2 0 0 -18.876753 -74.353236 -74.353236 129.829720 - 2 1 1 0 0.149446 -2.673110 -2.673110 5.495666 - 2 1 0 1 -0.080848 5.375853 5.375853 -10.832553 - 2 0 2 0 -19.399307 -69.311648 -69.311648 119.223989 - 2 0 1 1 -0.379698 1.008538 1.008538 -2.396773 - 2 0 0 2 -20.848942 -16.791499 -16.791499 12.734055 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.447749 -1.277493 0.307020 0.001097 -0.002605 -0.002186 - 2 C -0.035942 0.275134 0.316987 0.001180 -0.001252 0.001882 - 3 H -2.788877 -2.083777 -1.589461 -0.002404 -0.003130 -0.002342 - 4 H -4.059620 -0.095797 0.801834 0.004308 0.000744 -0.001398 - 5 H -2.320024 -2.892098 1.604124 0.000754 -0.003039 -0.001969 - 6 C 2.302884 -1.271669 -0.123965 0.000501 0.000253 0.003581 - 7 H 2.373308 -3.004692 1.010305 0.001251 0.000551 0.005724 - 8 H 4.059380 -0.213927 0.139229 0.001588 -0.001132 0.000185 - 9 H 2.006103 -1.610212 -2.141143 -0.016382 0.018767 0.004335 - 10 C 0.106204 2.770161 0.028545 0.002400 -0.001655 -0.004364 - 11 H -1.548002 3.970113 0.044194 0.000925 -0.003238 0.000529 - 12 H 1.952692 3.617762 -0.315318 0.004781 -0.004264 -0.003978 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.08 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 3 - neb: final energy -156.36198550662678 - neb: running bead 4 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 820.6 - Time prior to 1st pass: 820.6 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.813D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3255271851 -2.77D+02 1.70D-04 4.72D-05 821.6 - d= 0,ls=0.0,diis 2 -156.3255356985 -8.51D-06 7.03D-05 5.65D-06 821.9 - d= 0,ls=0.0,diis 3 -156.3255357385 -4.00D-08 3.55D-05 5.67D-06 822.2 - d= 0,ls=0.0,diis 4 -156.3255364515 -7.13D-07 7.29D-06 2.42D-07 822.5 - d= 0,ls=0.0,diis 5 -156.3255364818 -3.03D-08 1.62D-06 5.33D-09 822.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3255364826 -8.31D-10 3.24D-07 1.73D-10 823.1 - d= 0,ls=0.0,diis 7 -156.3255364827 -2.58D-11 1.49D-07 1.87D-11 823.4 - - - Total DFT energy = -156.325536482666 - One electron energy = -446.951773844065 - Coulomb energy = 194.728532617815 - Exchange-Corr. energy = -24.589758756847 - Nuclear repulsion energy = 120.487463500430 - - Numeric. integr. density = 32.000023794795 - - Total iterative time = 2.8s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009396D+01 - MO Center= 5.0D-02, 1.5D+00, -2.3D-02, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985395 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.205774D-01 - MO Center= 1.1D-01, 4.6D-02, 2.1D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.367082 2 C s 30 0.256363 6 C s - 6 0.194325 1 C s 10 -0.163512 2 C s - 11 0.163053 2 C s 45 0.162566 10 C s - - Vector 6 Occ=2.000000D+00 E=-6.954940D-01 - MO Center= -6.5D-01, -5.1D-01, 1.0D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.557978 1 C s 30 -0.304473 6 C s - 1 -0.182481 1 C s 2 0.172513 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.737227D-01 - MO Center= 3.6D-01, 4.6D-01, 1.6D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.422743 10 C s 30 0.400653 6 C s - 13 -0.197282 2 C py 41 -0.170608 10 C s - 40 0.163987 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.174976D-01 - MO Center= 2.0D-01, 2.8D-01, 6.7D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.478254 2 C s 45 -0.284210 10 C s - 30 -0.243492 6 C s 43 -0.186193 10 C py - 6 -0.182757 1 C s 27 -0.164438 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.646948D-01 - MO Center= 2.3D-01, -1.9D-01, 7.9D-03, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.178674 10 C px 29 0.172018 6 C pz - 28 -0.161342 6 C py 34 0.155784 7 H s - 12 -0.153385 2 C px - - Vector 10 Occ=2.000000D+00 E=-4.455360D-01 - MO Center= -1.0D-02, 2.2D-01, 1.2D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.221863 10 C py 13 0.218924 2 C py - 27 0.188905 6 C px 3 -0.184481 1 C px - 45 -0.158578 10 C s 17 0.156449 2 C py - - Vector 11 Occ=2.000000D+00 E=-4.328781D-01 - MO Center= -2.2D-01, 1.7D-02, 1.7D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.206261 10 C px 5 0.176650 1 C pz - 29 0.170540 6 C pz 23 0.152590 5 H s - - Vector 12 Occ=2.000000D+00 E=-3.929080D-01 - MO Center= -7.0D-01, -5.4D-01, -9.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.295232 1 C pz 9 0.235741 1 C pz - 19 -0.210360 3 H s 20 -0.198579 3 H s - 29 -0.160486 6 C pz - - Vector 13 Occ=2.000000D+00 E=-3.735051D-01 - MO Center= -3.5D-01, 6.3D-02, 1.9D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.262433 1 C py 42 0.223937 10 C px - 8 0.206467 1 C py 23 -0.183958 5 H s - 24 -0.179746 5 H s 51 0.167769 12 H s - 46 0.162365 10 C px 52 0.162882 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.562695D-01 - MO Center= 4.7D-01, -3.6D-01, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.215616 6 C py 3 0.211183 1 C px - 13 -0.202474 2 C py 37 0.199577 8 H s - 36 0.188234 8 H s 32 0.172674 6 C py - 43 0.164522 10 C py 7 0.160121 1 C px - 27 0.158208 6 C px 35 -0.152455 7 H s - - Vector 15 Occ=2.000000D+00 E=-3.239376D-01 - MO Center= 1.8D-01, 6.3D-02, 2.9D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.271507 2 C px 16 0.204885 2 C px - 27 -0.190290 6 C px 28 0.177738 6 C py - 3 -0.176129 1 C px 29 0.159911 6 C pz - 50 0.153460 11 H s - - Vector 16 Occ=2.000000D+00 E=-2.250524D-01 - MO Center= 1.2D-01, 6.6D-01, -5.4D-03, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.375977 10 C pz 44 0.343414 10 C pz - 18 0.316210 2 C pz 14 0.284310 2 C pz - 33 -0.170955 6 C pz 29 -0.167988 6 C pz - 39 0.150019 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.022551D-02 - MO Center= -7.8D-02, 5.4D-01, 1.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.655515 2 C pz 48 -0.595172 10 C pz - 20 0.448462 3 H s 39 0.379792 9 H s - 14 0.375214 2 C pz 44 -0.308388 10 C pz - 6 -0.211819 1 C s 9 0.161815 1 C pz - 37 -0.159208 8 H s - - Vector 18 Occ=0.000000D+00 E= 1.077389D-01 - MO Center= 3.1D-01, -6.0D-01, -1.2D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.188708 6 C s 6 1.016026 1 C s - 39 -0.860829 9 H s 35 -0.707695 7 H s - 24 -0.698385 5 H s 20 -0.486093 3 H s - 45 0.463652 10 C s 52 -0.456054 12 H s - 37 -0.432994 8 H s 15 0.419297 2 C s - - Vector 19 Occ=0.000000D+00 E= 1.501455D-01 - MO Center= 2.9D-01, 1.2D-01, 2.0D-02, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.942811 4 H s 37 0.881495 8 H s - 6 -0.776922 1 C s 39 -0.740035 9 H s - 52 0.671357 12 H s 45 -0.584927 10 C s - 32 -0.502797 6 C py 31 -0.482361 6 C px - 33 -0.464117 6 C pz 35 -0.453176 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.661450D-01 - MO Center= 2.5D-01, 1.8D-01, 3.3D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.007456 11 H s 35 0.873180 7 H s - 39 -0.678676 9 H s 33 -0.652281 6 C pz - 37 -0.629343 8 H s 46 0.630661 10 C px - 32 0.520560 6 C py 52 -0.502027 12 H s - 7 0.451250 1 C px 22 0.386872 4 H s - - Vector 21 Occ=0.000000D+00 E= 1.713110D-01 - MO Center= -3.6D-01, -1.2D-01, 4.8D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.977013 5 H s 52 0.905140 12 H s - 22 -0.828507 4 H s 39 -0.703309 9 H s - 30 0.673781 6 C s 7 -0.627175 1 C px - 45 -0.542830 10 C s 8 0.518000 1 C py - 46 -0.511232 10 C px 9 -0.453475 1 C pz - - Vector 22 Occ=0.000000D+00 E= 1.792964D-01 - MO Center= -5.9D-01, -6.2D-01, -6.4D-02, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.858201 1 C s 20 -1.089532 3 H s - 24 -0.979381 5 H s 30 -0.967198 6 C s - 45 -0.635785 10 C s 37 0.517014 8 H s - 35 0.511499 7 H s 52 0.478553 12 H s - 50 0.472269 11 H s 22 -0.459406 4 H s - - Vector 23 Occ=0.000000D+00 E= 2.007017D-01 - MO Center= 9.0D-01, 2.6D-01, 1.7D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.435791 6 C s 45 -1.281933 10 C s - 37 -1.081914 8 H s 50 0.908846 11 H s - 35 -0.901417 7 H s 52 0.730060 12 H s - 33 0.676400 6 C pz 15 -0.427209 2 C s - 17 0.402109 2 C py 39 0.395029 9 H s - - Vector 24 Occ=0.000000D+00 E= 2.092354D-01 - MO Center= -1.0D+00, -5.0D-01, -1.8D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.315822 3 H s 9 1.166638 1 C pz - 22 -0.933916 4 H s 45 -0.757339 10 C s - 24 -0.631506 5 H s 39 -0.552415 9 H s - 15 0.490102 2 C s 50 0.443370 11 H s - 35 0.420428 7 H s 18 -0.397849 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.349491D-01 - MO Center= -7.1D-02, 3.9D-02, 2.3D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.977898 11 H s 32 0.961546 6 C py - 35 0.921469 7 H s 24 -0.880320 5 H s - 22 0.832921 4 H s 8 -0.740247 1 C py - 37 -0.726341 8 H s 46 -0.690422 10 C px - 52 0.606267 12 H s 30 0.569471 6 C s - - Vector 26 Occ=0.000000D+00 E= 2.569774D-01 - MO Center= -2.1D-01, -3.5D-01, 8.2D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.778412 2 C s 6 -1.187955 1 C s - 31 1.102990 6 C px 7 -0.926538 1 C px - 30 -0.928331 6 C s 8 -0.723968 1 C py - 17 -0.683299 2 C py 45 -0.685419 10 C s - 37 -0.511744 8 H s 47 0.411348 10 C py - - Vector 27 Occ=0.000000D+00 E= 3.381764D-01 - MO Center= 2.0D-01, 2.9D-01, 1.5D-03, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.215124 2 C px 46 -1.442383 10 C px - 30 -1.241840 6 C s 52 1.197621 12 H s - 31 1.052087 6 C px 50 -1.031349 11 H s - 6 0.995664 1 C s 8 0.910096 1 C py - 32 -0.895740 6 C py 7 0.784867 1 C px - - Vector 28 Occ=0.000000D+00 E= 4.052800D-01 - MO Center= 4.6D-02, 1.1D+00, 9.8D-03, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.991975 2 C py 45 -2.933173 10 C s - 47 2.654073 10 C py 15 2.290146 2 C s - 7 0.851069 1 C px 31 -0.735843 6 C px - 6 0.563422 1 C s 37 0.551110 8 H s - 48 -0.515897 10 C pz 22 0.435249 4 H s - - Vector 29 Occ=0.000000D+00 E= 6.497084D-01 - MO Center= -5.9D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.696300 6 C px 8 0.590065 1 C py - 27 -0.446224 6 C px 7 -0.422633 1 C px - 3 0.416593 1 C px 21 -0.350788 4 H s - 43 0.344479 10 C py 36 -0.335013 8 H s - 15 0.327627 2 C s 4 -0.311595 1 C py - - - center of mass - -------------- - x = -0.02979764 y = 0.09074141 z = 0.12266644 - - moments of inertia (a.u.) - ------------------ - 196.466478377289 -11.571277817048 13.814529518274 - -11.571277817048 209.983202231778 8.268437641392 - 13.814529518274 8.268437641392 379.718064031327 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.078768 0.542799 0.542799 -1.164366 - 1 0 1 0 -0.208844 -0.972532 -0.972532 1.736220 - 1 0 0 1 -0.100531 -1.696848 -1.696848 3.293165 - - 2 2 0 0 -18.979948 -73.690250 -73.690250 128.400552 - 2 1 1 0 0.329821 -3.785998 -3.785998 7.901817 - 2 1 0 1 0.169391 4.379004 4.379004 -8.588618 - 2 0 2 0 -19.710983 -68.578841 -68.578841 117.446699 - 2 0 1 1 -0.663279 2.486521 2.486521 -5.636320 - 2 0 0 2 -20.957506 -16.786182 -16.786182 12.614859 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.440224 -1.291563 0.306684 0.002202 -0.004555 -0.005164 - 2 C -0.046934 0.297120 0.390136 0.007229 -0.009169 -0.013316 - 3 H -2.889767 -1.946712 -1.629229 -0.004845 -0.004532 -0.003599 - 4 H -4.001799 -0.134718 0.971968 0.007794 0.001728 -0.001571 - 5 H -2.261707 -3.001964 1.468293 0.000933 -0.003759 -0.002198 - 6 C 2.309314 -1.220751 -0.056410 0.006547 -0.008403 0.010331 - 7 H 2.350653 -3.057176 0.952844 0.003766 -0.004367 0.021784 - 8 H 4.074061 -0.203945 0.304757 0.003726 -0.001852 0.000788 - 9 H 1.664254 -0.862607 -2.056795 -0.042276 0.049302 0.007321 - 10 C 0.094347 2.775814 -0.042723 0.004592 -0.003380 -0.016189 - 11 H -1.553690 3.961479 0.040740 0.003895 -0.006664 0.005147 - 12 H 1.954605 3.618148 -0.345540 0.006439 -0.004349 -0.003335 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 4 - neb: final energy -156.32553648266634 - neb: running bead 5 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 824.1 - Time prior to 1st pass: 824.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.819D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2315939915 -2.76D+02 2.88D-04 6.94D-05 824.7 - d= 0,ls=0.0,diis 2 -156.2316099023 -1.59D-05 1.13D-04 3.50D-06 825.0 - d= 0,ls=0.0,diis 3 -156.2316083665 1.54D-06 6.68D-05 1.52D-05 825.3 - d= 0,ls=0.0,diis 4 -156.2316106220 -2.26D-06 9.96D-06 9.94D-08 825.6 - d= 0,ls=0.0,diis 5 -156.2316106340 -1.20D-08 3.49D-06 4.21D-08 825.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2316106395 -5.50D-09 1.27D-06 1.30D-09 826.1 - d= 0,ls=0.0,diis 7 -156.2316106397 -2.60D-10 5.84D-07 2.33D-10 826.4 - - - Total DFT energy = -156.231610639731 - One electron energy = -446.244596918856 - Coulomb energy = 194.275645506040 - Exchange-Corr. energy = -24.527748330491 - Nuclear repulsion energy = 120.265089103577 - - Numeric. integr. density = 31.999983834808 - - Total iterative time = 2.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009070D+01 - MO Center= 5.0D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.985555 10 C s - - Vector 5 Occ=2.000000D+00 E=-8.428191D-01 - MO Center= 1.3D-01, 5.3D-02, -3.8D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.450152 2 C s 30 0.187915 6 C s - 10 -0.173439 2 C s 6 0.167590 1 C s - 11 0.163704 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.033526D-01 - MO Center= -8.1D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574568 1 C s 30 -0.203293 6 C s - 1 -0.188614 1 C s 2 0.178780 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.661906D-01 - MO Center= 4.3D-01, 4.1D-01, 5.4D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413196 10 C s 30 0.403379 6 C s - 13 -0.201079 2 C py 41 -0.162143 10 C s - 40 0.158221 10 C s - - Vector 8 Occ=2.000000D+00 E=-5.307990D-01 - MO Center= 4.8D-01, 1.1D-01, 8.1D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.459812 2 C s 30 -0.328612 6 C s - 45 -0.300513 10 C s 6 -0.163866 1 C s - 27 -0.159561 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.761106D-01 - MO Center= -1.3D-01, -1.5D-01, 8.2D-04, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.177932 2 C px 42 0.170750 10 C px - 15 -0.167849 2 C s 3 -0.152068 1 C px - 28 0.152172 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.492392D-01 - MO Center= -5.4D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.207392 2 C py 43 -0.200773 10 C py - 27 0.192464 6 C px 45 -0.186446 10 C s - 4 0.180542 1 C py 17 0.167800 2 C py - 3 -0.157076 1 C px - - Vector 11 Occ=2.000000D+00 E=-4.315166D-01 - MO Center= -6.2D-01, -2.2D-01, 4.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.279973 1 C pz 9 0.220735 1 C pz - 19 -0.154987 3 H s 42 0.153400 10 C px - - Vector 12 Occ=2.000000D+00 E=-3.842832D-01 - MO Center= -5.5D-01, 7.9D-04, 6.0D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.233787 10 C py 13 0.223859 2 C py - 4 -0.202385 1 C py 21 -0.175617 4 H s - 22 -0.171473 4 H s 8 -0.160170 1 C py - - Vector 13 Occ=2.000000D+00 E=-3.759478D-01 - MO Center= 9.0D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.245901 10 C px 4 0.185256 1 C py - 46 0.179389 10 C px 28 -0.178256 6 C py - 51 0.152580 12 H s - - Vector 14 Occ=2.000000D+00 E=-3.594858D-01 - MO Center= 1.9D-01, -1.5D-01, 1.1D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.215589 1 C px 7 0.169085 1 C px - 37 0.168286 8 H s 28 0.161642 6 C py - 13 -0.157747 2 C py 12 -0.155356 2 C px - 36 0.153824 8 H s - - Vector 15 Occ=2.000000D+00 E=-3.390640D-01 - MO Center= 1.1D-01, -6.0D-02, -3.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.235902 2 C px 39 -0.192064 9 H s - 27 -0.177693 6 C px 14 0.175069 2 C pz - 16 0.175391 2 C px 28 0.156942 6 C py - 18 0.151902 2 C pz - - Vector 16 Occ=2.000000D+00 E=-1.760344D-01 - MO Center= 5.2D-01, 4.2D-01, -1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -0.428732 10 C pz 33 0.390307 6 C pz - 44 -0.340320 10 C pz 29 0.291709 6 C pz - 18 -0.193993 2 C pz 30 -0.174893 6 C s - 39 -0.172844 9 H s - - Vector 17 Occ=0.000000D+00 E= 2.114855D-02 - MO Center= 2.8D-01, 3.4D-01, -9.0D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.578267 2 C pz 48 -0.544576 10 C pz - 30 0.471022 6 C s 33 -0.388755 6 C pz - 14 0.323528 2 C pz 44 -0.299794 10 C pz - 45 0.300766 10 C s 20 0.267008 3 H s - 29 -0.222235 6 C pz 35 -0.209813 7 H s - - Vector 18 Occ=0.000000D+00 E= 3.525497D-02 - MO Center= 4.0D-01, -2.2D-01, -7.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.223232 9 H s 18 0.519366 2 C pz - 30 -0.510829 6 C s 20 0.451078 3 H s - 33 0.360449 6 C pz 6 -0.329262 1 C s - 15 -0.309082 2 C s 14 0.236769 2 C pz - 38 0.228440 9 H s 35 0.205364 7 H s - - Vector 19 Occ=0.000000D+00 E= 1.284908D-01 - MO Center= -3.3D-01, -1.3D-01, 2.7D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.378360 1 C s 22 -0.853336 4 H s - 24 -0.851424 5 H s 52 -0.655652 12 H s - 37 -0.651293 8 H s 45 0.599161 10 C s - 30 0.538609 6 C s 47 0.502314 10 C py - 50 -0.486366 11 H s 35 -0.477156 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.606178D-01 - MO Center= 1.6D-01, -7.3D-01, 3.3D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.090922 7 H s 32 0.822876 6 C py - 37 -0.790532 8 H s 8 0.777382 1 C py - 24 0.780553 5 H s 22 -0.707545 4 H s - 6 0.553163 1 C s 15 -0.403924 2 C s - 33 -0.368977 6 C pz 52 -0.314483 12 H s - - Vector 21 Occ=0.000000D+00 E= 1.644999D-01 - MO Center= -7.0D-01, 2.4D-01, 2.7D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.918127 4 H s 50 0.900758 11 H s - 24 -0.855932 5 H s 7 0.803378 1 C px - 52 -0.763038 12 H s 46 0.711272 10 C px - 8 -0.478885 1 C py 6 0.468115 1 C s - 30 -0.369373 6 C s 16 0.363462 2 C px - - Vector 22 Occ=0.000000D+00 E= 1.765758D-01 - MO Center= -2.7D-01, -2.3D-01, -1.6D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.651763 1 C s 20 -1.153841 3 H s - 30 -0.777667 6 C s 52 0.774676 12 H s - 37 0.730106 8 H s 45 -0.712484 10 C s - 24 -0.662712 5 H s 22 -0.530420 4 H s - 35 0.435777 7 H s 31 -0.400730 6 C px - - Vector 23 Occ=0.000000D+00 E= 1.986234D-01 - MO Center= 7.3D-01, -1.0D-01, 1.5D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.716942 6 C s 37 -1.009493 8 H s - 45 -1.007981 10 C s 35 -0.956882 7 H s - 50 0.706218 11 H s 52 0.661343 12 H s - 15 -0.649254 2 C s 20 -0.597554 3 H s - 9 -0.516869 1 C pz 33 0.381461 6 C pz - - Vector 24 Occ=0.000000D+00 E= 2.058297D-01 - MO Center= -9.2D-01, 1.5D-01, -1.4D-01, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.372438 10 C s 20 -1.185492 3 H s - 9 -1.083203 1 C pz 50 -0.856735 11 H s - 22 0.779765 4 H s 24 0.655755 5 H s - 52 -0.651954 12 H s 15 -0.495619 2 C s - 18 0.440248 2 C pz 39 0.395648 9 H s - - Vector 25 Occ=0.000000D+00 E= 2.402853D-01 - MO Center= -3.2D-01, 1.0D-02, 1.7D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.497066 2 C s 7 -0.982038 1 C px - 6 -0.960272 1 C s 50 0.897562 11 H s - 30 -0.799227 6 C s 45 -0.754049 10 C s - 31 0.749232 6 C px 46 0.667558 10 C px - 24 0.560223 5 H s 17 -0.507961 2 C py - - Vector 26 Occ=0.000000D+00 E= 2.436823D-01 - MO Center= 2.1D-01, -8.1D-02, 2.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.238679 2 C s 35 1.001543 7 H s - 37 -1.000382 8 H s 8 -0.921487 1 C py - 32 0.810720 6 C py 22 0.787139 4 H s - 6 -0.702505 1 C s 52 0.695940 12 H s - 50 -0.685214 11 H s 24 -0.599653 5 H s - - Vector 27 Occ=0.000000D+00 E= 3.436642D-01 - MO Center= 3.2D-01, 1.8D-01, 6.9D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.303315 2 C px 30 -1.349921 6 C s - 46 -1.335157 10 C px 32 -1.193414 6 C py - 15 1.086344 2 C s 31 1.040374 6 C px - 52 1.021018 12 H s 50 -0.995359 11 H s - 6 0.938006 1 C s 7 0.850005 1 C px - - Vector 28 Occ=0.000000D+00 E= 3.949525D-01 - MO Center= 1.4D-01, 9.2D-01, -2.8D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.824070 2 C py 45 -2.433281 10 C s - 47 2.346545 10 C py 15 1.566892 2 C s - 31 -1.148650 6 C px 37 0.738830 8 H s - 7 0.704433 1 C px 30 0.674884 6 C s - 52 -0.488742 12 H s 48 -0.475905 10 C pz - - Vector 29 Occ=0.000000D+00 E= 6.449885D-01 - MO Center= -1.6D-01, -4.2D-01, 2.3D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.498869 1 C px 8 -0.493235 1 C py - 31 -0.455326 6 C px 47 0.439600 10 C py - 3 -0.435069 1 C px 43 -0.408732 10 C py - 27 0.391206 6 C px 21 0.367318 4 H s - 32 -0.334921 6 C py 39 0.305419 9 H s - - - center of mass - -------------- - x = -0.01163561 y = 0.06844060 z = 0.10418970 - - moments of inertia (a.u.) - ------------------ - 196.304235498884 -10.612067691628 7.171249826044 - -10.612067691628 212.504454669431 18.849516979102 - 7.171249826044 18.849516979102 381.714023787196 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.257370 0.327183 0.327183 -0.911736 - 1 0 1 0 -0.236224 -0.841994 -0.841994 1.447764 - 1 0 0 1 -0.047865 -1.467003 -1.467003 2.886141 - - 2 2 0 0 -19.283945 -74.188084 -74.188084 129.092224 - 2 1 1 0 0.747945 -3.621832 -3.621832 7.991608 - 2 1 0 1 0.183419 2.348478 2.348478 -4.513537 - 2 0 2 0 -20.413251 -68.627168 -68.627168 116.841085 - 2 0 1 1 -0.685887 5.654469 5.654469 -11.994826 - 2 0 0 2 -21.117231 -16.907566 -16.907566 12.697900 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.439142 -1.300419 0.299536 0.001663 -0.003776 -0.003367 - 2 C 0.020716 0.215860 0.280456 0.012786 -0.021259 -0.005806 - 3 H -2.986644 -1.917278 -1.611946 -0.003535 -0.002235 -0.002848 - 4 H -3.939208 -0.098017 1.035598 0.004145 0.000893 -0.001570 - 5 H -2.265696 -3.002893 1.465226 -0.000237 -0.002507 -0.001596 - 6 C 2.368273 -1.273485 0.123680 0.003674 -0.005498 0.025205 - 7 H 2.392500 -3.129392 1.074573 0.003859 -0.004396 0.021011 - 8 H 4.114379 -0.202223 0.295217 0.001942 -0.000159 -0.001557 - 9 H 1.119672 -0.145504 -2.038383 -0.042377 0.056631 -0.010902 - 10 C 0.094929 2.757480 -0.211081 0.006926 -0.007318 -0.026678 - 11 H -1.559296 3.895023 0.044865 0.006591 -0.006314 0.008103 - 12 H 1.943906 3.651430 -0.334556 0.004563 -0.004064 0.000005 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 5 - neb: final energy -156.23161063973137 - neb: running bead 6 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 827.1 - Time prior to 1st pass: 827.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.822D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2294317230 -2.76D+02 2.97D-04 7.01D-05 828.3 - d= 0,ls=0.0,diis 2 -156.2294475635 -1.58D-05 1.31D-04 4.83D-06 828.6 - d= 0,ls=0.0,diis 3 -156.2294452130 2.35D-06 7.98D-05 2.19D-05 828.9 - d= 0,ls=0.0,diis 4 -156.2294484902 -3.28D-06 1.06D-05 1.11D-07 829.2 - d= 0,ls=0.0,diis 5 -156.2294485039 -1.37D-08 3.68D-06 4.58D-08 829.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2294485100 -6.07D-09 1.26D-06 1.24D-09 829.8 - d= 0,ls=0.0,diis 7 -156.2294485102 -2.49D-10 5.72D-07 2.29D-10 830.0 - - - Total DFT energy = -156.229448510204 - One electron energy = -446.199708408646 - Coulomb energy = 194.251031217513 - Exchange-Corr. energy = -24.527208923278 - Nuclear repulsion energy = 120.246437604207 - - Numeric. integr. density = 31.999977188116 - - Total iterative time = 3.0s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009099D+01 - MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985559 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.433848D-01 - MO Center= 1.1D-01, 8.8D-02, -4.6D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.452754 2 C s 45 0.185137 10 C s - 10 -0.173759 2 C s 6 0.167388 1 C s - 11 0.163857 2 C s - - Vector 6 Occ=2.000000D+00 E=-7.035934D-01 - MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574685 1 C s 45 -0.200426 10 C s - 1 -0.188729 1 C s 2 0.178922 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.659586D-01 - MO Center= 5.6D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.412452 6 C s 45 -0.403047 10 C s - 13 -0.176076 2 C py 26 0.161747 6 C s - 25 -0.157911 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.312713D-01 - MO Center= 3.3D-01, 3.8D-01, 4.0D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.458990 2 C s 45 -0.330141 10 C s - 30 -0.302169 6 C s 43 -0.184052 10 C py - 6 -0.162893 1 C s - - Vector 9 Occ=2.000000D+00 E=-4.763517D-01 - MO Center= -2.1D-01, -2.4D-02, -1.9D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.187360 1 C px 15 0.169555 2 C s - - Vector 10 Occ=2.000000D+00 E=-4.493598D-01 - MO Center= 4.9D-02, -5.8D-02, 1.7D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.221764 1 C py 27 0.199627 6 C px - 30 0.186158 6 C s 42 -0.164600 10 C px - 8 0.157431 1 C py - - Vector 11 Occ=2.000000D+00 E=-4.317519D-01 - MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.260241 1 C pz 9 0.206182 1 C pz - 28 0.178139 6 C py 19 -0.155598 3 H s - - Vector 12 Occ=2.000000D+00 E=-3.838380D-01 - MO Center= -3.0D-01, -4.4D-01, 1.3D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.190869 1 C pz 27 0.178801 6 C px - 23 0.177097 5 H s 24 0.173144 5 H s - 28 -0.169007 6 C py 12 -0.163343 2 C px - 43 -0.159624 10 C py 9 0.155300 1 C pz - - Vector 13 Occ=2.000000D+00 E=-3.760491D-01 - MO Center= 1.6D-01, 8.0D-02, 1.5D-01, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.229510 10 C px 28 0.211276 6 C py - 4 -0.190268 1 C py 46 -0.172596 10 C px - 32 0.157153 6 C py 8 -0.150426 1 C py - 36 0.150101 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.598979D-01 - MO Center= -4.3D-02, 2.6D-01, 5.3D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.225772 2 C px 3 0.221788 1 C px - 42 0.202024 10 C px 7 0.177030 1 C px - 27 0.173487 6 C px 52 0.163707 12 H s - 46 0.160067 10 C px - - Vector 15 Occ=2.000000D+00 E=-3.400565D-01 - MO Center= 2.2D-03, 1.2D-01, -6.6D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.254698 2 C py 43 -0.199065 10 C py - 39 -0.191733 9 H s 17 0.189669 2 C py - 44 0.172526 10 C pz - - Vector 16 Occ=2.000000D+00 E=-1.742287D-01 - MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.422496 6 C pz 48 -0.399900 10 C pz - 29 0.328081 6 C pz 44 -0.309949 10 C pz - 18 0.209479 2 C pz 45 0.173483 10 C s - 39 0.168176 9 H s 14 0.152218 2 C pz - - Vector 17 Occ=0.000000D+00 E= 1.963909D-02 - MO Center= 4.4D-01, 1.4D-01, -9.8D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.528863 6 C pz 18 0.514418 2 C pz - 45 0.509583 10 C s 48 -0.425847 10 C pz - 30 0.313477 6 C s 14 0.294275 2 C pz - 29 -0.295230 6 C pz 39 -0.252538 9 H s - 44 -0.242265 10 C pz 20 0.222433 3 H s - - Vector 18 Occ=0.000000D+00 E= 3.445337D-02 - MO Center= 1.1D-01, 2.1D-01, -7.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.206841 9 H s 18 0.587257 2 C pz - 20 0.476332 3 H s 45 -0.443221 10 C s - 6 -0.325020 1 C s 15 -0.322744 2 C s - 48 0.301181 10 C pz 14 0.270759 2 C pz - 38 0.219199 9 H s 9 0.179311 1 C pz - - Vector 19 Occ=0.000000D+00 E= 1.282679D-01 - MO Center= -3.4D-01, -1.3D-01, 2.8D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.379238 1 C s 24 -0.857290 5 H s - 22 -0.852631 4 H s 37 -0.651806 8 H s - 52 -0.646815 12 H s 30 0.596598 6 C s - 45 0.545483 10 C s 47 0.532389 10 C py - 35 -0.486048 7 H s 50 -0.484999 11 H s - - Vector 20 Occ=0.000000D+00 E= 1.609045D-01 - MO Center= -6.0D-01, 5.6D-01, 1.4D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.079147 11 H s 46 0.855806 10 C px - 22 0.794975 4 H s 52 -0.791286 12 H s - 24 -0.722647 5 H s 7 0.700611 1 C px - 6 0.555208 1 C s 8 -0.457383 1 C py - 15 -0.410943 2 C s 37 -0.307904 8 H s - - Vector 21 Occ=0.000000D+00 E= 1.643299D-01 - MO Center= -2.1D-01, -6.2D-01, 3.9D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.908922 1 C py 35 0.910407 7 H s - 24 0.899188 5 H s 22 -0.860096 4 H s - 37 -0.751946 8 H s 32 0.679258 6 C py - 6 0.509639 1 C s 45 -0.368761 10 C s - 15 -0.356444 2 C s 50 0.322721 11 H s - - Vector 22 Occ=0.000000D+00 E= 1.765519D-01 - MO Center= -3.1D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.646562 1 C s 20 -1.154138 3 H s - 37 0.789420 8 H s 45 -0.766390 10 C s - 52 0.730400 12 H s 30 -0.717832 6 C s - 22 -0.643376 4 H s 24 -0.545495 5 H s - 31 -0.445611 6 C px 50 0.428722 11 H s - - Vector 23 Occ=0.000000D+00 E= 1.989957D-01 - MO Center= 2.9D-01, 7.3D-01, 3.1D-02, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.728342 10 C s 30 -1.022480 6 C s - 52 -1.013018 12 H s 50 -0.965114 11 H s - 35 0.708795 7 H s 37 0.672680 8 H s - 15 -0.630371 2 C s 20 -0.580484 3 H s - 9 -0.534551 1 C pz 17 -0.405900 2 C py - - Vector 24 Occ=0.000000D+00 E= 2.056072D-01 - MO Center= -3.6D-01, -8.7D-01, 1.2D-02, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.366159 6 C s 20 -1.192478 3 H s - 9 -1.097231 1 C pz 35 -0.850795 7 H s - 24 0.785124 5 H s 22 0.653460 4 H s - 37 -0.642771 8 H s 15 -0.515101 2 C s - 39 0.405855 9 H s 18 0.400394 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.398032D-01 - MO Center= -2.1D-01, -2.2D-01, 2.0D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.538238 2 C s 6 -0.985424 1 C s - 35 0.871872 7 H s 47 0.855712 10 C py - 45 -0.800137 10 C s 8 -0.793405 1 C py - 30 -0.762182 6 C s 7 -0.662484 1 C px - 31 0.613201 6 C px 22 0.537109 4 H s - - Vector 26 Occ=0.000000D+00 E= 2.441486D-01 - MO Center= 2.9D-02, 3.1D-01, 2.0D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.146875 2 C s 46 1.031047 10 C px - 50 1.023269 11 H s 52 -1.008177 12 H s - 7 -0.843266 1 C px 24 0.779993 5 H s - 35 -0.716393 7 H s 37 0.712580 8 H s - 32 -0.666094 6 C py 6 -0.652684 1 C s - - Vector 27 Occ=0.000000D+00 E= 3.440176D-01 - MO Center= 2.9D-01, 2.2D-01, 6.4D-02, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.722307 2 C py 16 1.534981 2 C px - 47 1.479893 10 C py 32 -1.430265 6 C py - 45 -1.350558 10 C s 7 1.133479 1 C px - 15 1.115665 2 C s 37 1.009869 8 H s - 35 -0.991361 7 H s 6 0.934599 1 C s - - Vector 28 Occ=0.000000D+00 E= 3.946419D-01 - MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.398255 6 C s 16 2.238204 2 C px - 31 2.187070 6 C px 17 -1.760043 2 C py - 15 1.513899 2 C s 32 -0.977459 6 C py - 47 -0.860018 10 C py 8 0.825145 1 C py - 46 -0.801638 10 C px 52 0.746694 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.450228D-01 - MO Center= -4.5D-01, 7.7D-02, -5.1D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.625279 1 C py 46 -0.529100 10 C px - 4 -0.483727 1 C py 31 0.403622 6 C px - 42 0.401024 10 C px 23 0.369929 5 H s - 27 -0.368611 6 C px 9 -0.348263 1 C pz - 39 0.305599 9 H s 49 -0.274290 11 H s - - - center of mass - -------------- - x = 0.02043995 y = 0.01313732 z = 0.11246988 - - moments of inertia (a.u.) - ------------------ - 196.562122365335 -11.856757082796 -1.363584305762 - -11.856757082796 216.943399340836 33.420396874120 - -1.363584305762 33.420396874120 377.539865706620 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.332522 -0.070094 -0.070094 -0.192335 - 1 0 1 0 -0.117773 -0.165183 -0.165183 0.212593 - 1 0 0 1 -0.070387 -1.573127 -1.573127 3.075866 - - 2 2 0 0 -19.325827 -74.078719 -74.078719 128.831611 - 2 1 1 0 0.691685 -4.091851 -4.091851 8.875387 - 2 1 0 1 -0.418163 -0.357377 -0.357377 0.296591 - 2 0 2 0 -20.092271 -67.373847 -67.373847 114.655423 - 2 0 1 1 0.322645 10.300656 10.300656 -20.278668 - 2 0 0 2 -21.420809 -18.318246 -18.318246 15.215683 - - - Parallel integral file used 23 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.428970 -1.317947 0.301908 -0.001887 0.002394 -0.004095 - 2 C 0.138159 0.010785 0.304811 -0.010680 0.019782 -0.010753 - 3 H -2.996671 -1.899610 -1.613903 -0.003194 -0.002384 -0.002684 - 4 H -3.918809 -0.079672 1.031807 -0.001989 0.000525 -0.002086 - 5 H -2.292494 -3.009555 1.467588 0.002884 0.002513 -0.001804 - 6 C 2.382913 -1.287366 0.400356 0.000566 0.003447 -0.027892 - 7 H 2.444501 -3.176646 1.127610 -0.002539 0.009886 0.005842 - 8 H 4.118773 -0.193265 0.250054 -0.001088 0.005808 -0.001508 - 9 H 0.716471 0.562556 -2.142339 0.026216 -0.062851 0.007009 - 10 C 0.132952 2.682258 -0.468626 -0.005608 0.010813 0.021659 - 11 H -1.542415 3.816990 0.015794 -0.003609 0.009078 0.018140 - 12 H 1.927986 3.665421 -0.291444 0.000929 0.000988 -0.001829 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 6 - neb: final energy -156.22944851020384 - neb: running bead 7 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 830.7 - Time prior to 1st pass: 830.7 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.847D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3237654628 -2.77D+02 1.65D-04 4.42D-05 831.4 - d= 0,ls=0.0,diis 2 -156.3237734161 -7.95D-06 6.98D-05 5.65D-06 831.7 - d= 0,ls=0.0,diis 3 -156.3237734689 -5.28D-08 3.54D-05 5.54D-06 831.9 - d= 0,ls=0.0,diis 4 -156.3237741664 -6.97D-07 7.26D-06 2.43D-07 832.2 - d= 0,ls=0.0,diis 5 -156.3237741971 -3.07D-08 1.51D-06 4.30D-09 832.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3237741978 -6.84D-10 2.99D-07 1.36D-10 832.8 - d= 0,ls=0.0,diis 7 -156.3237741978 -2.20D-11 1.17D-07 1.22D-11 833.1 - - - Total DFT energy = -156.323774197793 - One electron energy = -446.901080571265 - Coulomb energy = 194.700228483728 - Exchange-Corr. energy = -24.587601997872 - Nuclear repulsion energy = 120.464679887616 - - Numeric. integr. density = 32.000023834130 - - Total iterative time = 2.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009391D+01 - MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985401 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.210055D-01 - MO Center= 8.6D-02, 9.5D-02, 1.2D-02, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.368661 2 C s 45 0.256182 10 C s - 6 0.193238 1 C s 10 -0.163630 2 C s - 11 0.162922 2 C s 30 0.161514 6 C s - - Vector 6 Occ=2.000000D+00 E=-6.956320D-01 - MO Center= -7.9D-01, -2.6D-01, 6.2D-02, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.558695 1 C s 45 -0.302740 10 C s - 1 -0.182726 1 C s 2 0.172753 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.736041D-01 - MO Center= 5.7D-01, 9.6D-02, 7.5D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.423132 6 C s 45 -0.399726 10 C s - 26 0.170797 6 C s 25 -0.164170 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.177975D-01 - MO Center= 3.3D-01, 8.1D-02, 9.8D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.477278 2 C s 30 -0.283980 6 C s - 45 -0.246204 10 C s 6 -0.181786 1 C s - 43 -0.179726 10 C py 27 -0.170072 6 C px - - Vector 9 Occ=2.000000D+00 E=-4.651347D-01 - MO Center= -5.3D-02, 3.1D-01, -6.9D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.181028 10 C py 49 0.155256 11 H s - - Vector 10 Occ=2.000000D+00 E=-4.456810D-01 - MO Center= 1.6D-01, -7.2D-02, 1.6D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.205030 1 C py 42 -0.193595 10 C px - 12 -0.190983 2 C px 27 0.178572 6 C px - 30 0.159525 6 C s - - Vector 11 Occ=2.000000D+00 E=-4.324580D-01 - MO Center= -1.2D-01, -1.8D-01, 5.3D-02, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.208976 6 C py 44 0.172736 10 C pz - 21 0.153798 4 H s - - Vector 12 Occ=2.000000D+00 E=-3.928530D-01 - MO Center= -8.1D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.313913 1 C pz 9 0.250186 1 C pz - 19 -0.209719 3 H s 20 -0.198029 3 H s - - Vector 13 Occ=2.000000D+00 E=-3.735661D-01 - MO Center= -1.5D-01, -2.7D-01, 2.4D-01, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.205308 1 C py 27 0.196099 6 C px - 3 0.187557 1 C px 21 -0.182325 4 H s - 22 -0.177945 4 H s 36 0.167682 8 H s - 8 -0.164692 1 C py 37 0.162657 8 H s - 42 -0.157548 10 C px - - Vector 14 Occ=2.000000D+00 E=-3.563362D-01 - MO Center= -8.0D-02, 6.1D-01, -2.4D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.254247 10 C px 12 0.242459 2 C px - 46 -0.205526 10 C px 3 -0.200537 1 C px - 52 -0.198732 12 H s 51 -0.187084 12 H s - 27 -0.160376 6 C px 7 -0.157644 1 C px - 50 0.151136 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.239348D-01 - MO Center= 1.4D-01, 1.5D-01, 1.4D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.299111 2 C py 44 0.219870 10 C pz - 17 0.218704 2 C py 43 -0.209700 10 C py - 48 0.181156 10 C pz 47 -0.158738 10 C py - 4 -0.155641 1 C py 35 0.152274 7 H s - - Vector 16 Occ=2.000000D+00 E=-2.242013D-01 - MO Center= 6.1D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.368823 6 C pz 29 0.334959 6 C pz - 18 0.330221 2 C pz 14 0.290056 2 C pz - 48 -0.180728 10 C pz 44 -0.179218 10 C pz - 39 0.151691 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.030264D-02 - MO Center= 4.1D-01, -3.1D-01, 1.5D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.635220 2 C pz 33 -0.584874 6 C pz - 20 0.447911 3 H s 39 0.378782 9 H s - 14 0.368108 2 C pz 29 -0.295824 6 C pz - 6 -0.210764 1 C s 9 0.172909 1 C pz - 32 -0.160745 6 C py 52 -0.159555 12 H s - - Vector 18 Occ=0.000000D+00 E= 1.069132D-01 - MO Center= -3.3D-01, 5.6D-01, -3.2D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.189379 10 C s 6 0.998315 1 C s - 39 -0.881815 9 H s 50 -0.704834 11 H s - 22 -0.687896 4 H s 20 -0.484020 3 H s - 30 0.454239 6 C s 37 -0.444541 8 H s - 52 -0.420706 12 H s 15 0.417924 2 C s - - Vector 19 Occ=0.000000D+00 E= 1.494336D-01 - MO Center= 2.5D-01, 1.7D-01, 8.6D-03, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.953084 5 H s 52 0.872871 12 H s - 6 -0.809997 1 C s 39 -0.752503 9 H s - 37 0.669130 8 H s 30 -0.591871 6 C s - 46 -0.590121 10 C px 48 -0.511061 10 C pz - 31 -0.453597 6 C px 35 0.422323 7 H s - - Vector 20 Occ=0.000000D+00 E= 1.657345D-01 - MO Center= 2.5D-01, 2.0D-01, 3.5D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.986270 7 H s 50 0.900070 11 H s - 46 0.727510 10 C px 39 -0.662812 9 H s - 52 -0.650193 12 H s 32 0.601244 6 C py - 48 -0.542806 10 C pz 37 -0.502928 8 H s - 7 0.465056 1 C px 24 0.352570 5 H s - - Vector 21 Occ=0.000000D+00 E= 1.711441D-01 - MO Center= -3.3D-01, -2.2D-01, 8.8D-02, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.006592 4 H s 8 -0.890343 1 C py - 37 0.891649 8 H s 24 -0.827693 5 H s - 39 -0.689380 9 H s 45 0.679006 10 C s - 30 -0.510438 6 C s 47 -0.504634 10 C py - 32 -0.419870 6 C py 20 -0.405290 3 H s - - Vector 22 Occ=0.000000D+00 E= 1.791579D-01 - MO Center= -8.0D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.854678 1 C s 20 -1.102814 3 H s - 22 -0.954444 4 H s 45 -0.931802 10 C s - 30 -0.656926 6 C s 37 0.513256 8 H s - 50 0.515069 11 H s 52 0.513637 12 H s - 24 -0.477288 5 H s 35 0.466580 7 H s - - Vector 23 Occ=0.000000D+00 E= 2.003605D-01 - MO Center= 6.8D-01, 6.7D-01, 1.1D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 1.445605 10 C s 30 -1.293625 6 C s - 52 -1.079461 12 H s 35 0.914499 7 H s - 50 -0.898816 11 H s 37 0.738812 8 H s - 48 0.603993 10 C pz 17 -0.463111 2 C py - 15 -0.417434 2 C s 39 0.372872 9 H s - - Vector 24 Occ=0.000000D+00 E= 2.091244D-01 - MO Center= -9.6D-01, -6.6D-01, -1.6D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.316715 3 H s 9 1.210248 1 C pz - 24 -0.938480 5 H s 30 -0.750145 6 C s - 22 -0.626111 4 H s 39 -0.549209 9 H s - 15 0.502128 2 C s 35 0.440430 7 H s - 50 0.424460 11 H s 18 -0.401108 2 C pz - - Vector 25 Occ=0.000000D+00 E= 2.348132D-01 - MO Center= -4.1D-02, -1.3D-02, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.983220 7 H s 50 -0.915699 11 H s - 22 0.883079 4 H s 24 -0.821006 5 H s - 46 -0.819527 10 C px 8 -0.773933 1 C py - 52 0.714877 12 H s 32 0.604077 6 C py - 37 -0.599165 8 H s 45 -0.580514 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.564555D-01 - MO Center= -4.2D-01, 3.3D-02, 3.0D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.764658 2 C s 6 -1.185967 1 C s - 7 -1.085696 1 C px 47 0.976258 10 C py - 45 -0.913221 10 C s 16 -0.683097 2 C px - 30 -0.675166 6 C s 52 -0.525755 12 H s - 46 0.493962 10 C px 8 -0.443081 1 C py - - Vector 27 Occ=0.000000D+00 E= 3.380353D-01 - MO Center= 3.5D-01, 4.3D-02, 4.0D-02, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.815108 2 C py 47 1.315178 10 C py - 32 -1.302997 6 C py 45 -1.247236 10 C s - 16 1.196494 2 C px 37 1.196393 8 H s - 7 1.167689 1 C px 35 -1.030209 7 H s - 6 0.992381 1 C s 31 -0.571184 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.053351D-01 - MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.925454 6 C s 16 2.693788 2 C px - 31 2.365573 6 C px 15 2.284685 2 C s - 17 -1.334856 2 C py 32 -1.308653 6 C py - 8 0.865253 1 C py 46 -0.742156 10 C px - 6 0.558848 1 C s 52 0.553327 12 H s - - Vector 29 Occ=0.000000D+00 E= 6.492868D-01 - MO Center= -5.3D-01, 2.5D-01, -8.2D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.614346 1 C py 47 -0.556708 10 C py - 4 -0.489843 1 C py 46 -0.451861 10 C px - 42 0.393258 10 C px 23 0.351688 5 H s - 27 -0.333543 6 C px 51 0.333626 12 H s - 15 -0.323498 2 C s 9 -0.317223 1 C pz - - - center of mass - -------------- - x = 0.02971910 y = -0.01024649 z = 0.13819596 - - moments of inertia (a.u.) - ------------------ - 195.225269000606 -13.840746878154 -6.510701488722 - -13.840746878154 222.146798916951 42.857131610996 - -6.510701488722 42.857131610996 369.206134283658 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.207297 -0.072970 -0.072970 -0.061358 - 1 0 1 0 0.013023 0.050645 0.050645 -0.088266 - 1 0 0 1 -0.130106 -1.858873 -1.858873 3.587639 - - 2 2 0 0 -19.108542 -73.657481 -73.657481 128.206420 - 2 1 1 0 0.341030 -4.791422 -4.791422 9.923874 - 2 1 0 1 -0.316449 -1.840956 -1.840956 3.365462 - 2 0 2 0 -19.326284 -65.314743 -65.314743 111.303201 - 2 0 1 1 0.147857 13.202714 13.202714 -26.257570 - 2 0 0 2 -21.227004 -20.105390 -20.105390 18.983777 - - - Parallel integral file used 22 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.421999 -1.321201 0.310813 -0.002235 0.002929 -0.006373 - 2 C 0.160690 -0.064481 0.442342 -0.002500 0.008530 -0.017282 - 3 H -2.969385 -1.807925 -1.648911 -0.005970 -0.002652 -0.003688 - 4 H -3.916497 -0.076713 1.034074 -0.002442 0.001918 -0.003124 - 5 H -2.347464 -3.057778 1.405645 0.005587 0.005298 -0.002107 - 6 C 2.377458 -1.259272 0.569403 0.001771 0.001912 -0.017434 - 7 H 2.503415 -3.206024 1.141151 -0.003972 0.007428 0.003314 - 8 H 4.101857 -0.174558 0.233829 0.000270 0.006717 -0.004955 - 9 H 0.400044 1.368052 -2.389871 0.018723 -0.059916 0.023290 - 10 C 0.174116 2.563402 -0.628474 -0.005224 0.013294 0.008669 - 11 H -1.483015 3.720463 -0.075657 -0.004447 0.010113 0.019792 - 12 H 1.908091 3.635533 -0.277119 0.000440 0.004428 -0.000101 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.09 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 7 - neb: final energy -156.32377419779272 - neb: running bead 8 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 833.8 - Time prior to 1st pass: 833.8 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.926D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3617256066 -2.76D+02 2.00D-04 8.85D-05 834.6 - d= 0,ls=0.0,diis 2 -156.3617446425 -1.90D-05 4.15D-05 1.31D-06 834.9 - d= 0,ls=0.0,diis 3 -156.3617447310 -8.85D-08 1.91D-05 1.57D-06 835.2 - d= 0,ls=0.0,diis 4 -156.3617449294 -1.98D-07 5.07D-06 6.90D-08 835.5 - d= 0,ls=0.0,diis 5 -156.3617449365 -7.18D-09 1.92D-06 1.52D-08 835.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3617449386 -2.04D-09 3.33D-07 1.67D-10 836.1 - d= 0,ls=0.0,diis 7 -156.3617449386 -2.80D-11 1.24D-07 1.33D-11 836.4 - - - Total DFT energy = -156.361744938602 - One electron energy = -445.941950771651 - Coulomb energy = 194.244570265939 - Exchange-Corr. energy = -24.598291840835 - Nuclear repulsion energy = 119.933927407946 - - Numeric. integr. density = 31.999983393625 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.009885D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.985180 6 C s - - Vector 5 Occ=2.000000D+00 E=-8.086285D-01 - MO Center= 6.0D-02, 5.3D-02, 3.5D-02, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.340149 2 C s 45 0.252936 10 C s - 6 0.221546 1 C s 30 0.186078 6 C s - 11 0.168477 2 C s 10 -0.162049 2 C s - - Vector 6 Occ=2.000000D+00 E=-6.914627D-01 - MO Center= -7.4D-01, -1.2D-01, 7.8D-03, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.536882 1 C s 45 -0.353062 10 C s - 1 -0.176053 1 C s 2 0.166695 1 C s - - Vector 7 Occ=2.000000D+00 E=-6.769182D-01 - MO Center= 5.0D-01, 1.4D-01, 3.1D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.412756 6 C s 45 -0.401701 10 C s - 26 0.169014 6 C s 25 -0.161431 6 C s - - Vector 8 Occ=2.000000D+00 E=-5.170771D-01 - MO Center= 3.7D-01, -1.4D-01, 1.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.476824 2 C s 30 -0.285429 6 C s - 45 -0.202134 10 C s 6 -0.185526 1 C s - 27 -0.183994 6 C px 43 -0.156519 10 C py - - Vector 9 Occ=2.000000D+00 E=-4.526429D-01 - MO Center= 3.1D-01, -1.1D-01, 1.3D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.244838 6 C py 34 -0.160703 7 H s - 3 -0.159665 1 C px 32 0.153198 6 C py - - Vector 10 Occ=2.000000D+00 E=-4.440825D-01 - MO Center= 8.3D-02, -4.7D-03, 9.4D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.200952 1 C py 27 0.196033 6 C px - 12 -0.162058 2 C px 42 -0.161866 10 C px - 43 -0.155041 10 C py 23 -0.151985 5 H s - 51 -0.151725 12 H s - - Vector 11 Occ=2.000000D+00 E=-4.354973D-01 - MO Center= -4.2D-01, 3.5D-01, -2.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.246854 10 C pz 38 -0.177729 9 H s - 48 0.174979 10 C pz 5 0.163913 1 C pz - 39 -0.159249 9 H s - - Vector 12 Occ=2.000000D+00 E=-3.872106D-01 - MO Center= -9.2D-01, -5.1D-03, -2.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.311402 1 C pz 9 0.248641 1 C pz - 19 -0.209623 3 H s 20 -0.197261 3 H s - 44 -0.188511 10 C pz - - Vector 13 Occ=2.000000D+00 E=-3.719292D-01 - MO Center= -3.1D-01, -3.7D-01, 2.5D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.221447 1 C py 27 -0.201759 6 C px - 3 -0.187897 1 C px 8 0.178579 1 C py - 23 -0.172550 5 H s 21 0.169773 4 H s - 22 0.166502 4 H s 24 -0.159338 5 H s - 36 -0.154688 8 H s 37 -0.152619 8 H s - - Vector 14 Occ=2.000000D+00 E=-3.612636D-01 - MO Center= 7.2D-02, 7.2D-01, -8.6D-02, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.274963 10 C px 12 -0.238720 2 C px - 46 0.226789 10 C px 51 0.184932 12 H s - 52 0.185170 12 H s 3 0.176730 1 C px - 27 0.164177 6 C px 50 -0.159260 11 H s - 49 -0.151015 11 H s - - Vector 15 Occ=2.000000D+00 E=-3.303211D-01 - MO Center= 1.9D-01, -4.2D-02, 8.3D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.279864 2 C py 43 -0.234874 10 C py - 17 0.193163 2 C py 47 -0.180985 10 C py - 4 -0.171564 1 C py 28 -0.168117 6 C py - 35 0.164183 7 H s 44 0.161232 10 C pz - 3 -0.153593 1 C px - - Vector 16 Occ=2.000000D+00 E=-2.375255D-01 - MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.366705 6 C pz 29 0.339014 6 C pz - 18 0.317323 2 C pz 14 0.299263 2 C pz - - Vector 17 Occ=0.000000D+00 E= 3.293789D-02 - MO Center= 4.4D-01, -2.7D-01, 1.7D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606401 6 C pz 18 0.585130 2 C pz - 20 0.402076 3 H s 14 0.359209 2 C pz - 39 0.349471 9 H s 29 -0.316073 6 C pz - 17 0.176210 2 C py 32 -0.167511 6 C py - 6 -0.160968 1 C s 9 0.153749 1 C pz - - Vector 18 Occ=0.000000D+00 E= 1.170613D-01 - MO Center= -3.4D-01, 2.7D-01, -1.0D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.246289 1 C s 45 1.177252 10 C s - 22 -0.726933 4 H s 50 -0.657200 11 H s - 39 -0.632109 9 H s 52 -0.622383 12 H s - 24 -0.612106 5 H s 30 0.596705 6 C s - 20 -0.580746 3 H s 37 -0.564193 8 H s - - Vector 19 Occ=0.000000D+00 E= 1.585035D-01 - MO Center= 2.2D-02, 5.1D-01, -2.2D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 0.932587 12 H s 46 -0.812113 10 C px - 50 -0.702778 11 H s 24 0.694998 5 H s - 37 0.694650 8 H s 22 -0.652993 4 H s - 39 -0.589265 9 H s 30 -0.506603 6 C s - 7 -0.487735 1 C px 8 0.469620 1 C py - - Vector 20 Occ=0.000000D+00 E= 1.689914D-01 - MO Center= 3.5D-01, -6.1D-01, 3.1D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.151593 7 H s 32 0.770622 6 C py - 24 0.738505 5 H s 37 -0.719180 8 H s - 8 0.650952 1 C py 50 0.479809 11 H s - 22 -0.393579 4 H s 52 -0.360763 12 H s - 48 -0.349783 10 C pz 6 0.340602 1 C s - - Vector 21 Occ=0.000000D+00 E= 1.794493D-01 - MO Center= 7.2D-03, -1.5D-01, -1.9D-01, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.055045 6 C s 37 -0.863955 8 H s - 20 0.791325 3 H s 39 0.738164 9 H s - 24 0.680329 5 H s 6 -0.651327 1 C s - 50 -0.612326 11 H s 8 0.570185 1 C py - 35 -0.533293 7 H s 22 -0.529224 4 H s - - Vector 22 Occ=0.000000D+00 E= 1.834875D-01 - MO Center= -7.8D-01, 3.1D-01, -3.3D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.738859 1 C s 45 -1.581160 10 C s - 39 1.029975 9 H s 22 -0.895315 4 H s - 20 -0.769730 3 H s 24 -0.679115 5 H s - 52 0.664015 12 H s 50 0.532288 11 H s - 48 0.384283 10 C pz 7 -0.280480 1 C px - - Vector 23 Occ=0.000000D+00 E= 2.030908D-01 - MO Center= 5.4D-02, -1.3D-01, 1.3D-01, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.367222 6 C s 35 -0.891225 7 H s - 45 -0.844509 10 C s 20 -0.770522 3 H s - 9 -0.763328 1 C pz 37 -0.687464 8 H s - 22 0.672853 4 H s 52 0.652803 12 H s - 50 0.623340 11 H s 48 -0.532792 10 C pz - - Vector 24 Occ=0.000000D+00 E= 2.082860D-01 - MO Center= -8.0D-01, 4.4D-01, -3.9D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.056902 3 H s 50 0.971953 11 H s - 39 -0.966722 9 H s 9 0.913085 1 C pz - 48 -0.831828 10 C pz 22 -0.650847 4 H s - 45 -0.532437 10 C s 24 -0.519107 5 H s - 52 0.505081 12 H s 47 -0.415096 10 C py - - Vector 25 Occ=0.000000D+00 E= 2.327829D-01 - MO Center= 3.5D-02, 4.7D-02, 2.4D-01, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.946990 5 H s 52 -0.928649 12 H s - 35 -0.855430 7 H s 46 0.848689 10 C px - 8 0.796231 1 C py 22 -0.793252 4 H s - 50 0.771381 11 H s 37 0.639012 8 H s - 15 -0.633838 2 C s 45 0.580888 10 C s - - Vector 26 Occ=0.000000D+00 E= 2.570757D-01 - MO Center= -3.5D-01, 8.4D-02, -5.2D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.810008 2 C s 6 -1.127368 1 C s - 7 -1.054939 1 C px 45 -1.023263 10 C s - 47 1.002737 10 C py 30 -0.738407 6 C s - 16 -0.638281 2 C px 52 -0.460400 12 H s - 8 -0.451870 1 C py 46 0.452419 10 C px - - Vector 27 Occ=0.000000D+00 E= 3.437029D-01 - MO Center= 2.8D-01, 3.1D-02, 3.9D-02, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.856729 2 C py 32 -1.300788 6 C py - 47 1.268533 10 C py 16 1.236237 2 C px - 7 1.226540 1 C px 37 1.181678 8 H s - 45 -1.178125 10 C s 35 -1.040245 7 H s - 6 1.028959 1 C s 31 -0.590580 6 C px - - Vector 28 Occ=0.000000D+00 E= 4.183796D-01 - MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -2.937631 6 C s 16 2.728468 2 C px - 31 2.442224 6 C px 15 2.287733 2 C s - 17 -1.361596 2 C py 32 -1.326824 6 C py - 8 0.906825 1 C py 46 -0.766936 10 C px - 52 0.582006 12 H s 6 0.556782 1 C s - - Vector 29 Occ=0.000000D+00 E= 6.525300D-01 - MO Center= -4.5D-01, 1.6D-01, -3.6D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.579801 1 C py 46 -0.488300 10 C px - 4 -0.466016 1 C py 47 -0.411720 10 C py - 42 0.399849 10 C px 27 -0.379470 6 C px - 23 0.370345 5 H s 51 0.334737 12 H s - 7 -0.292129 1 C px 31 0.292194 6 C px - - - center of mass - -------------- - x = 0.01779152 y = 0.00545293 z = 0.10729646 - - moments of inertia (a.u.) - ------------------ - 200.592437857840 -13.749565686216 -9.170536223351 - -13.749565686216 225.106580718976 49.299405324577 - -9.170536223351 49.299405324577 369.680104568637 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 -0.174481 0.198348 0.198348 -0.571178 - 1 0 1 0 0.038384 -0.303710 -0.303710 0.645804 - 1 0 0 1 -0.167255 -1.336987 -1.336987 2.506719 - - 2 2 0 0 -19.039364 -73.315908 -73.315908 127.592453 - 2 1 1 0 0.244735 -4.731276 -4.731276 9.707287 - 2 1 0 1 -0.190425 -2.591722 -2.591722 4.993019 - 2 0 2 0 -19.180445 -66.086479 -66.086479 112.992513 - 2 0 1 1 -0.243357 15.247326 15.247326 -30.738009 - 2 0 0 2 -20.900888 -21.251724 -21.251724 21.602560 - - - Parallel integral file used 21 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Isobutene rearrangement - NEB calculations - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -2.415598 -1.331659 0.309999 -0.001742 0.001614 -0.002862 - 2 C 0.160359 -0.060580 0.362881 -0.000706 0.002482 0.001288 - 3 H -3.035172 -1.650627 -1.660580 -0.003934 -0.001213 -0.003010 - 4 H -3.874484 -0.141946 1.185332 -0.002327 0.001647 -0.002511 - 5 H -2.331896 -3.158857 1.257913 0.002824 0.002545 -0.001594 - 6 C 2.372399 -1.229541 0.636570 0.000670 0.002051 -0.005072 - 7 H 2.512962 -3.205057 1.146157 -0.002171 0.002049 -0.000132 - 8 H 4.101415 -0.171728 0.257539 -0.000029 0.005294 -0.005515 - 9 H -0.028315 2.005445 -2.708469 0.006529 -0.022721 0.009930 - 10 C 0.147088 2.563801 -0.723366 0.000129 0.001841 0.003740 - 11 H -1.424595 3.727314 -0.037211 0.000374 0.001927 0.005824 - 12 H 1.923414 3.589133 -0.450464 0.000382 0.002483 -0.000087 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.10 | - ---------------------------------------- - neb: finished bead 8 - neb: final energy -156.36174493860165 - neb: running bead 9 - - NWChem DFT Module - ----------------- - - - Isobutene rearrangement - NEB calculations - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 12 - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: *** - AO basis - number of functions: 52 - number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 9.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 556 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters *** iters *** iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - - Loading old vectors from job with title : - -Isobutene rearrangement - NEB calculations - - Time after variat. SCF: 837.1 - Time prior to 1st pass: 837.1 - - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.914D+05 #integrals = 8.793D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3710729378 -2.76D+02 9.04D-05 2.03D-05 837.9 - d= 0,ls=0.0,diis 2 -156.3710778868 -4.95D-06 1.94D-05 3.37D-07 838.2 - d= 0,ls=0.0,diis 3 -156.3710779189 -3.21D-08 9.44D-06 3.29D-07 838.5 - d= 0,ls=0.0,diis 4 -156.3710779609 -4.20D-08 2.16D-06 1.34D-08 838.8 - d= 0,ls=0.0,diis 5 -156.3710779624 -1.53D-09 6.52D-07 2.56D-09 839.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3710779628 -3.40D-10 1.00D-07 1.98D-11 839.4 - d= 0,ls=0.0,diis 7 -156.3710779628 -2.61D-12 6.45D-08 3.31D-12 839.7 - - - Total DFT energy = -156.371077962781 - One electron energy = -444.993838556816 - Coulomb energy = 193.764948206963 - Exchange-Corr. energy = -24.591415971254 - Nuclear repulsion energy = 119.449228358326 - - Numeric. integr. density = 31.999982427678 - - Total iterative time = 2.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ + 40 0.965358 10 C s 1 0.199624 1 C s + 41 0.109698 10 C s 45 -0.090515 10 C s Vector 4 Occ=2.000000D+00 E=-1.010103D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985103 6 C s + 25 0.985102 6 C s 26 0.106457 6 C s + 30 -0.080970 6 C s 15 0.025186 2 C s - Vector 5 Occ=2.000000D+00 E=-8.043474D-01 - MO Center= 4.9D-02, 1.8D-02, 2.2D-02, r^2= 1.8D+00 + Vector 5 Occ=2.000000D+00 E=-8.038483D-01 + MO Center= 1.1D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333460 2 C s 45 0.244445 10 C s - 6 0.233545 1 C s 30 0.196586 6 C s - 11 0.171058 2 C s 10 -0.162039 2 C s + 15 0.333543 2 C s 45 0.240608 10 C s + 6 0.238659 1 C s 30 0.197062 6 C s + 11 0.171459 2 C s 10 -0.162086 2 C s + 26 0.112853 6 C s 25 -0.102176 6 C s + 40 -0.100929 10 C s 41 0.100371 10 C s - Vector 6 Occ=2.000000D+00 E=-6.902103D-01 - MO Center= -6.7D-01, 5.9D-02, -6.9D-02, r^2= 2.8D+00 + Vector 6 Occ=2.000000D+00 E=-6.904318D-01 + MO Center= -5.3D-01, -5.3D-03, -1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.508555 1 C s 45 -0.404785 10 C s - 1 -0.166763 1 C s 2 0.157858 1 C s + 6 0.492661 1 C s 45 -0.427169 10 C s + 1 -0.161443 1 C s 2 0.152710 1 C s + 40 0.139724 10 C s 41 -0.131629 10 C s + 13 -0.100984 2 C py 23 0.097918 5 H s + 12 -0.095000 2 C px 19 0.091661 3 H s - Vector 7 Occ=2.000000D+00 E=-6.784666D-01 - MO Center= 4.3D-01, 3.8D-02, 3.8D-02, r^2= 2.8D+00 + Vector 7 Occ=2.000000D+00 E=-6.787499D-01 + MO Center= 4.7D-01, -1.5D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413981 6 C s 45 -0.362604 10 C s - 6 -0.209228 1 C s 26 0.171173 6 C s - 25 -0.162657 6 C s 12 0.156923 2 C px + 30 0.415531 6 C s 45 -0.340010 10 C s + 6 -0.237134 1 C s 26 0.172423 6 C s + 25 -0.163633 6 C s 12 0.154165 2 C px + 40 0.110859 10 C s 41 -0.106225 10 C s + 34 0.095767 7 H s 36 0.093383 8 H s - Vector 8 Occ=2.000000D+00 E=-5.189263D-01 - MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Vector 8 Occ=2.000000D+00 E=-5.204579D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468712 2 C s 30 -0.284111 6 C s - 45 -0.190894 10 C s 6 -0.185542 1 C s - 27 -0.184262 6 C px 43 -0.154163 10 C py + 15 0.465048 2 C s 30 -0.282728 6 C s + 6 -0.188116 1 C s 45 -0.186631 10 C s + 27 -0.179041 6 C px 3 0.141896 1 C px + 43 -0.140067 10 C py 11 0.138530 2 C s + 10 -0.134428 2 C s 34 -0.127436 7 H s - Vector 9 Occ=2.000000D+00 E=-4.520493D-01 - MO Center= 4.1D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513940D-01 + MO Center= 4.5D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.250433 6 C py 3 -0.173337 1 C px - 34 -0.161259 7 H s 32 0.159992 6 C py - 13 0.151221 2 C py + 28 0.224927 6 C py 3 -0.174188 1 C px + 34 -0.153878 7 H s 13 0.151170 2 C py + 32 0.144452 6 C py 12 0.133994 2 C px + 36 0.133994 8 H s 42 0.129575 10 C px + 35 -0.123405 7 H s 27 0.122024 6 C px - Vector 10 Occ=2.000000D+00 E=-4.433547D-01 - MO Center= 7.6D-02, -6.5D-02, 7.6D-02, r^2= 3.4D+00 + Vector 10 Occ=2.000000D+00 E=-4.440968D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.216850 1 C py 27 0.205825 6 C px - 12 -0.175341 2 C px 42 -0.168985 10 C px - 8 0.156295 1 C py 23 -0.155340 5 H s + 4 0.197320 1 C py 27 0.196298 6 C px + 12 -0.177623 2 C px 42 -0.176781 10 C px + 23 -0.155545 5 H s 51 -0.144676 12 H s + 8 0.141423 1 C py 46 -0.130065 10 C px + 43 -0.127267 10 C py 30 0.125575 6 C s - Vector 11 Occ=2.000000D+00 E=-4.316451D-01 - MO Center= -6.1D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Vector 11 Occ=2.000000D+00 E=-4.310834D-01 + MO Center= -5.3D-01, 2.0D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.244152 10 C pz 5 0.216387 1 C pz - 48 0.178804 10 C pz 9 0.158621 1 C pz - 38 -0.158875 9 H s + 44 0.213157 10 C pz 5 0.200859 1 C pz + 48 0.156970 10 C pz 38 -0.150429 9 H s + 9 0.147121 1 C pz 19 -0.137329 3 H s + 39 -0.137373 9 H s 4 0.133184 1 C py + 43 0.132739 10 C py 14 0.131723 2 C pz - Vector 12 Occ=2.000000D+00 E=-3.846752D-01 - MO Center= -8.9D-01, 3.0D-01, -2.8D-01, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.848002D-01 + MO Center= -7.4D-01, 1.8D-01, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285007 1 C pz 44 -0.239599 10 C pz - 9 0.228055 1 C pz 48 -0.191261 10 C pz - 19 -0.184172 3 H s 20 -0.170010 3 H s - 38 0.165066 9 H s + 5 0.251401 1 C pz 44 -0.221248 10 C pz + 9 0.201073 1 C pz 19 -0.175229 3 H s + 48 -0.175977 10 C pz 38 0.170047 9 H s + 20 -0.159653 3 H s 43 -0.155974 10 C py + 39 0.152856 9 H s 21 0.150986 4 H s - Vector 13 Occ=2.000000D+00 E=-3.702791D-01 - MO Center= -2.9D-01, -3.4D-01, 1.7D-01, r^2= 3.8D+00 + Vector 13 Occ=2.000000D+00 E=-3.692394D-01 + MO Center= -1.1D-01, -2.6D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230424 1 C py 23 -0.191698 5 H s - 8 0.185288 1 C py 24 -0.180379 5 H s - 42 0.174750 10 C px 27 -0.171789 6 C px - 3 -0.157996 1 C px + 42 0.215931 10 C px 4 0.207337 1 C py + 23 -0.185649 5 H s 24 -0.175563 5 H s + 46 0.167982 10 C px 8 0.165191 1 C py + 51 0.153801 12 H s 52 0.144980 12 H s + 27 -0.144034 6 C px 5 -0.136327 1 C pz - Vector 14 Occ=2.000000D+00 E=-3.638465D-01 - MO Center= 8.1D-02, 5.7D-01, -1.1D-01, r^2= 3.0D+00 + Vector 14 Occ=2.000000D+00 E=-3.647133D-01 + MO Center= 5.5D-02, 2.1D-01, -1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.259132 10 C px 12 0.241301 2 C px - 46 -0.216167 10 C px 3 -0.183345 1 C px - 27 -0.182789 6 C px 51 -0.162537 12 H s - 52 -0.157885 12 H s 16 0.151485 2 C px + 12 0.232897 2 C px 42 -0.217906 10 C px + 3 -0.192851 1 C px 27 -0.191833 6 C px + 46 -0.184030 10 C px 7 -0.148233 1 C px + 16 0.145760 2 C px 50 0.136574 11 H s + 51 -0.136384 12 H s 52 -0.130586 12 H s - Vector 15 Occ=2.000000D+00 E=-3.334647D-01 - MO Center= 2.1D-01, -9.3D-02, 7.5D-02, r^2= 3.1D+00 + Vector 15 Occ=2.000000D+00 E=-3.339613D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.259796 2 C py 43 -0.241747 10 C py - 47 -0.187327 10 C py 3 -0.182086 1 C px - 17 0.178300 2 C py 4 -0.167188 1 C py - 28 -0.163254 6 C py 35 0.158482 7 H s + 13 0.232497 2 C py 43 -0.213519 10 C py + 3 -0.196027 1 C px 47 -0.165897 10 C py + 17 0.160016 2 C py 4 -0.157417 1 C py + 35 0.155686 7 H s 37 -0.152484 8 H s + 7 -0.150267 1 C px 12 0.150356 2 C px - Vector 16 Occ=2.000000D+00 E=-2.408886D-01 - MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Vector 16 Occ=2.000000D+00 E=-2.412554D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.364985 6 C pz 29 0.336916 6 C pz - 18 0.303553 2 C pz 14 0.294912 2 C pz + 33 0.332827 6 C pz 29 0.306350 6 C pz + 18 0.273912 2 C pz 14 0.264920 2 C pz + 32 0.177245 6 C py 28 0.165695 6 C py + 13 0.152055 2 C py 17 0.148176 2 C py + 39 0.130504 9 H s 20 0.128676 3 H s - Vector 17 Occ=0.000000D+00 E= 3.522074D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Vector 17 Occ=0.000000D+00 E= 3.559378D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.611900 6 C pz 18 0.581404 2 C pz - 14 0.357033 2 C pz 20 0.333906 3 H s - 29 -0.324909 6 C pz 39 0.310690 9 H s - 22 -0.203328 4 H s 17 0.195503 2 C py - 32 -0.184292 6 C py 50 -0.185114 11 H s + 33 -0.557003 6 C pz 18 0.521803 2 C pz + 14 0.321945 2 C pz 17 0.309664 2 C py + 20 0.306528 3 H s 32 -0.303881 6 C py + 39 0.302865 9 H s 29 -0.295355 6 C pz + 22 -0.222943 4 H s 50 -0.207093 11 H s - Vector 18 Occ=0.000000D+00 E= 1.187046D-01 - MO Center= -3.0D-01, 2.1D-01, -8.8D-02, r^2= 6.2D+00 + Vector 18 Occ=0.000000D+00 E= 1.199093D-01 + MO Center= -2.1D-01, 5.3D-02, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.257118 1 C s 45 1.199226 10 C s - 52 -0.675480 12 H s 22 -0.671434 4 H s - 24 -0.659893 5 H s 30 0.648711 6 C s - 50 -0.634618 11 H s 20 -0.614542 3 H s - 39 -0.604963 9 H s 37 -0.558980 8 H s + 6 1.256249 1 C s 45 1.225330 10 C s + 52 -0.685826 12 H s 24 -0.664737 5 H s + 22 -0.658999 4 H s 30 0.648443 6 C s + 50 -0.640594 11 H s 20 -0.628564 3 H s + 39 -0.615584 9 H s 37 -0.545697 8 H s - Vector 19 Occ=0.000000D+00 E= 1.578798D-01 - MO Center= -1.6D-01, 4.2D-01, -7.9D-02, r^2= 5.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.583507D-01 + MO Center= -1.0D-01, 2.4D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.875028 12 H s 46 0.826618 10 C px - 22 0.691928 4 H s 50 0.693446 11 H s - 24 -0.689580 5 H s 37 -0.616345 8 H s - 39 0.618379 9 H s 20 0.528669 3 H s - 8 -0.518466 1 C py 7 0.496239 1 C px + 52 -0.863405 12 H s 46 0.808395 10 C px + 24 -0.731809 5 H s 50 0.707483 11 H s + 22 0.671775 4 H s 39 0.633257 9 H s + 37 -0.583827 8 H s 20 0.530726 3 H s + 8 -0.487450 1 C py 7 0.447432 1 C px - Vector 20 Occ=0.000000D+00 E= 1.673848D-01 - MO Center= 4.1D-01, -5.5D-01, 2.7D-01, r^2= 5.2D+00 + Vector 20 Occ=0.000000D+00 E= 1.671867D-01 + MO Center= 4.7D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.065967 7 H s 37 -0.848268 8 H s - 32 0.750121 6 C py 24 0.679041 5 H s - 8 0.641395 1 C py 6 0.475732 1 C s - 45 -0.458811 10 C s 22 -0.428650 4 H s - 50 0.399303 11 H s 52 -0.383805 12 H s + 35 1.055217 7 H s 37 -0.852094 8 H s + 32 0.677016 6 C py 24 0.620172 5 H s + 8 0.554830 1 C py 6 0.537516 1 C s + 45 -0.531916 10 C s 22 -0.447867 4 H s + 50 0.415645 11 H s 20 -0.399346 3 H s - Vector 21 Occ=0.000000D+00 E= 1.835946D-01 - MO Center= -7.8D-01, 1.9D-01, -2.4D-01, r^2= 6.0D+00 + Vector 21 Occ=0.000000D+00 E= 1.837534D-01 + MO Center= -6.2D-01, 3.5D-02, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.746995 1 C s 45 -1.543158 10 C s - 24 -0.899542 5 H s 20 -0.846279 3 H s - 39 0.811278 9 H s 50 0.735327 11 H s - 22 -0.671178 4 H s 52 0.659786 12 H s - 47 -0.292112 10 C py 37 0.269505 8 H s + 6 1.709765 1 C s 45 -1.556826 10 C s + 24 -0.895806 5 H s 20 -0.823659 3 H s + 39 0.788861 9 H s 52 0.727509 12 H s + 50 0.708576 11 H s 22 -0.692434 4 H s + 37 0.297717 8 H s 7 -0.283667 1 C px - Vector 22 Occ=0.000000D+00 E= 1.875496D-01 - MO Center= 2.9D-01, 2.1D-03, -2.0D-01, r^2= 5.9D+00 + Vector 22 Occ=0.000000D+00 E= 1.899776D-01 + MO Center= 4.9D-01, -2.6D-01, -3.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.267584 6 C s 39 0.860914 9 H s - 45 -0.835630 10 C s 37 -0.819663 8 H s - 35 -0.767248 7 H s 22 -0.592393 4 H s - 48 0.586039 10 C pz 52 0.588441 12 H s - 20 0.552226 3 H s 24 0.489879 5 H s + 30 1.384671 6 C s 37 -0.872566 8 H s + 35 -0.831091 7 H s 45 -0.824621 10 C s + 39 0.801723 9 H s 52 0.583394 12 H s + 20 0.546670 3 H s 22 -0.539919 4 H s + 24 0.518841 5 H s 6 -0.467983 1 C s - Vector 23 Occ=0.000000D+00 E= 2.005768D-01 - MO Center= -3.5D-01, -2.5D-01, 1.4D-01, r^2= 5.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.005328D-01 + MO Center= -3.6D-01, -3.1D-01, 1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.221860 6 C s 9 -0.921892 1 C pz - 20 -0.904599 3 H s 22 0.874428 4 H s - 35 -0.774406 7 H s 37 -0.604968 8 H s - 45 -0.602855 10 C s 50 0.561430 11 H s - 48 -0.515813 10 C pz 52 0.476239 12 H s + 30 1.158843 6 C s 20 -0.926043 3 H s + 22 0.894985 4 H s 9 -0.882640 1 C pz + 35 -0.734343 7 H s 50 0.617869 11 H s + 37 -0.574816 8 H s 45 -0.534872 10 C s + 48 -0.505555 10 C pz 24 0.457871 5 H s - Vector 24 Occ=0.000000D+00 E= 2.058912D-01 - MO Center= -7.8D-01, 7.7D-01, -3.8D-01, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.054412D-01 + MO Center= -6.7D-01, 5.5D-01, -5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.121397 11 H s 39 1.065681 9 H s - 48 0.963381 10 C pz 20 -0.885335 3 H s - 22 0.770025 4 H s 9 -0.751559 1 C pz - 47 0.422390 10 C py 45 0.329630 10 C s - 30 -0.314470 6 C s 52 -0.311045 12 H s + 50 -1.110601 11 H s 39 1.083172 9 H s + 20 -0.884072 3 H s 48 0.849842 10 C pz + 22 0.800585 4 H s 9 -0.682437 1 C pz + 47 0.604166 10 C py 8 -0.361313 1 C py + 30 -0.293865 6 C s 35 0.258542 7 H s - Vector 25 Occ=0.000000D+00 E= 2.344431D-01 - MO Center= 1.6D-01, 4.9D-02, 1.2D-01, r^2= 6.1D+00 + Vector 25 Occ=0.000000D+00 E= 2.350221D-01 + MO Center= 2.4D-01, -5.5D-02, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.046650 12 H s 24 1.005170 5 H s - 46 0.868838 10 C px 35 -0.759934 7 H s - 8 0.752551 1 C py 37 0.712351 8 H s - 22 -0.635300 4 H s 50 0.573489 11 H s - 45 0.513013 10 C s 32 -0.508444 6 C py + 52 -1.075671 12 H s 24 1.010409 5 H s + 46 0.857064 10 C px 37 0.750266 8 H s + 35 -0.716274 7 H s 8 0.659107 1 C py + 22 -0.619829 4 H s 50 0.545208 11 H s + 32 -0.468075 6 C py 7 -0.449351 1 C px - Vector 26 Occ=0.000000D+00 E= 2.517623D-01 - MO Center= -3.4D-01, 1.1D-01, -7.4D-02, r^2= 3.6D+00 + Vector 26 Occ=0.000000D+00 E= 2.508526D-01 + MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.827044 2 C s 6 -1.114819 1 C s - 45 -1.031133 10 C s 7 -0.996785 1 C px - 47 0.995029 10 C py 30 -0.733857 6 C s - 16 -0.631819 2 C px 8 -0.516389 1 C py - 46 0.346244 10 C px 52 -0.313412 12 H s + 15 2.854722 2 C s 6 -1.143948 1 C s + 45 -1.035317 10 C s 7 -0.972231 1 C px + 47 0.919083 10 C py 30 -0.708540 6 C s + 16 -0.603182 2 C px 8 -0.545331 1 C py + 48 -0.472985 10 C pz 18 -0.352407 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.448022D-01 - MO Center= 2.3D-01, -2.1D-02, 3.9D-02, r^2= 4.8D+00 + Vector 27 Occ=0.000000D+00 E= 3.454720D-01 + MO Center= 2.7D-01, -1.8D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.906259 2 C py 32 -1.281077 6 C py - 7 1.272063 1 C px 47 1.245843 10 C py - 16 1.225437 2 C px 37 1.146485 8 H s - 45 -1.143964 10 C s 6 1.077344 1 C s - 35 -1.074801 7 H s 31 -0.654979 6 C px + 17 1.797973 2 C py 7 1.294993 1 C px + 16 1.284322 2 C px 32 -1.162726 6 C py + 37 1.130354 8 H s 45 -1.127135 10 C s + 6 1.118372 1 C s 47 1.122129 10 C py + 35 -1.082674 7 H s 18 -0.792225 2 C pz - Vector 28 Occ=0.000000D+00 E= 4.302283D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 4.340311D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.894284 6 C s 16 2.691089 2 C px - 31 2.480815 6 C px 15 2.301220 2 C s - 17 -1.382689 2 C py 32 -1.317524 6 C py - 8 0.918183 1 C py 46 -0.792550 10 C px - 52 0.626635 12 H s 18 0.615432 2 C pz + 30 2.880494 6 C s 16 -2.596689 2 C px + 31 -2.404825 6 C px 15 -2.322120 2 C s + 17 1.215161 2 C py 32 1.196767 6 C py + 18 -1.183717 2 C pz 33 -1.046525 6 C pz + 8 -0.857304 1 C py 46 0.812952 10 C px - Vector 29 Occ=0.000000D+00 E= 6.506349D-01 - MO Center= -4.6D-01, 2.1D-01, -8.8D-02, r^2= 3.4D+00 + Vector 29 Occ=0.000000D+00 E= 6.494840D-01 + MO Center= -3.8D-01, 7.7D-02, -1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.613033 1 C py 46 -0.569038 10 C px - 4 -0.482551 1 C py 42 0.440036 10 C px - 23 0.372652 5 H s 51 0.348259 12 H s - 27 -0.341552 6 C px 47 -0.336453 10 C py - 43 0.272489 10 C py 15 -0.262332 2 C s + 46 -0.598128 10 C px 8 0.559517 1 C py + 42 0.459210 10 C px 4 -0.441401 1 C py + 9 -0.377341 1 C pz 23 0.370769 5 H s + 51 0.353577 12 H s 27 -0.315399 6 C px + 47 -0.292096 10 C py 5 0.273323 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.905417D-01 + MO Center= -2.4D-01, -4.3D-01, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.026378 1 C px 3 -0.666479 1 C px + 32 -0.609806 6 C py 16 0.515162 2 C px + 46 -0.452807 10 C px 47 0.420556 10 C py + 31 -0.406863 6 C px 48 -0.371455 10 C pz + 6 0.307634 1 C s 34 -0.307077 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.007046D-01 + MO Center= 3.3D-01, -9.8D-02, 4.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.747416 10 C py 29 -0.583447 6 C pz + 9 0.565451 1 C pz 33 0.499116 6 C pz + 43 -0.423514 10 C py 16 -0.410041 2 C px + 14 -0.395872 2 C pz 17 0.329175 2 C py + 15 0.278665 2 C s 49 -0.270380 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.132397D-01 + MO Center= 1.3D-01, 2.0D-01, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.726708 10 C py 16 0.709141 2 C px + 48 0.682172 10 C pz 15 -0.652436 2 C s + 8 0.607412 1 C py 7 0.519980 1 C px + 43 0.497117 10 C py 44 -0.464819 10 C pz + 18 0.440628 2 C pz 30 -0.432558 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.677557D-01 + MO Center= -3.8D-01, 1.1D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.891780 10 C pz 9 0.845849 1 C pz + 8 0.562511 1 C py 44 0.544576 10 C pz + 47 -0.509039 10 C py 5 -0.499084 1 C pz + 19 0.345202 3 H s 38 -0.344765 9 H s + 4 -0.337917 1 C py 21 -0.303905 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.118850D-01 + MO Center= 6.8D-01, -3.5D-01, 3.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.796653 6 C pz 29 -0.702938 6 C pz + 32 0.497300 6 C py 28 -0.443006 6 C py + 17 -0.408609 2 C py 16 0.358671 2 C px + 14 0.347183 2 C pz 48 -0.331749 10 C pz + 18 -0.296305 2 C pz 30 -0.275945 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.410187D-01 + MO Center= 1.8D-01, -1.8D-01, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.995968 2 C py 47 0.760691 10 C py + 13 -0.647538 2 C py 16 0.613333 2 C px + 7 0.588803 1 C px 48 -0.511963 10 C pz + 8 0.474286 1 C py 34 0.459804 7 H s + 18 -0.370177 2 C pz 23 0.366488 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.509389D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.661938 8 H s 31 -0.612898 6 C px + 7 -0.598305 1 C px 12 0.531960 2 C px + 34 0.510993 7 H s 30 -0.503003 6 C s + 27 0.455758 6 C px 46 -0.359988 10 C px + 16 -0.346412 2 C px 17 -0.322059 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.927881D-01 + MO Center= -6.3D-02, -5.4D-02, 6.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.478717 2 C pz 16 1.348199 2 C px + 30 -1.161011 6 C s 9 -1.054635 1 C pz + 46 -0.809049 10 C px 45 0.718027 10 C s + 6 0.697339 1 C s 48 -0.652862 10 C pz + 14 -0.552656 2 C pz 24 0.499739 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.354609D-01 + MO Center= -1.5D-01, -4.3D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.178722 2 C px 8 1.143547 1 C py + 17 -1.013009 2 C py 48 0.952766 10 C pz + 46 -0.888026 10 C px 30 -0.844834 6 C s + 9 0.758222 1 C pz 50 -0.711181 11 H s + 22 -0.706163 4 H s 47 0.702877 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.738974D-01 + MO Center= -5.7D-01, 1.4D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.958594 2 C px 30 -0.791615 6 C s + 18 0.587154 2 C pz 19 0.502625 3 H s + 38 0.498092 9 H s 8 0.489589 1 C py + 21 0.481309 4 H s 17 -0.475412 2 C py + 49 0.474106 11 H s 46 -0.468742 10 C px + + Vector 40 Occ=0.000000D+00 E= 9.946077D-01 + MO Center= 1.4D-01, -8.0D-02, -4.7D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.334683 10 C px 17 -1.042031 2 C py + 8 0.865788 1 C py 16 -0.820371 2 C px + 52 -0.813702 12 H s 9 -0.767876 1 C pz + 24 0.761315 5 H s 6 -0.732682 1 C s + 35 0.704288 7 H s 37 -0.701958 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042416D+00 + MO Center= -5.8D-01, 1.2D-01, -3.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.757590 3 H s 18 0.692672 2 C pz + 39 0.620287 9 H s 50 -0.599562 11 H s + 19 -0.594903 3 H s 38 -0.550812 9 H s + 49 0.512454 11 H s 21 0.500988 4 H s + 22 -0.474369 4 H s 33 -0.429981 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053742D+00 + MO Center= 7.3D-01, -4.9D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.412072 6 C py 35 1.265700 7 H s + 37 -1.213233 8 H s 31 0.844452 6 C px + 46 -0.776629 10 C px 28 -0.703718 6 C py + 22 0.697231 4 H s 8 -0.584891 1 C py + 33 -0.552950 6 C pz 52 0.543302 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079094D+00 + MO Center= -8.0D-01, 2.9D-01, -7.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.060839 9 H s 20 1.009445 3 H s + 50 0.850433 11 H s 22 -0.812353 4 H s + 38 0.676052 9 H s 19 -0.611207 3 H s + 9 0.560348 1 C pz 48 -0.524161 10 C pz + 49 -0.496163 11 H s 21 0.468722 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088676D+00 + MO Center= -2.5D-01, -2.5D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.838129 5 H s 51 -0.656435 12 H s + 24 -0.648408 5 H s 32 -0.625736 6 C py + 31 -0.506171 6 C px 46 0.478516 10 C px + 17 -0.459433 2 C py 52 0.424472 12 H s + 16 -0.418397 2 C px 7 -0.415625 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.112616D+00 + MO Center= 3.9D-01, -6.8D-02, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.914490 5 H s 52 0.910132 12 H s + 51 -0.808501 12 H s 23 -0.677551 5 H s + 31 0.654063 6 C px 37 -0.649997 8 H s + 35 -0.619059 7 H s 30 0.425239 6 C s + 6 -0.413054 1 C s 27 -0.411030 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148037D+00 + MO Center= -6.0D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884770 12 H s 47 0.850412 10 C py + 8 0.757745 1 C py 24 0.727237 5 H s + 46 0.610561 10 C px 45 0.556968 10 C s + 50 -0.552905 11 H s 6 -0.547816 1 C s + 49 0.510094 11 H s 21 -0.488567 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167061D+00 + MO Center= 1.7D-01, -2.0D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.728075 2 C px 30 -1.657562 6 C s + 31 1.394831 6 C px 17 -1.377073 2 C py + 18 1.270590 2 C pz 35 -0.717554 7 H s + 45 0.719068 10 C s 15 0.702890 2 C s + 37 -0.695861 8 H s 32 -0.674299 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425671D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.302941 6 C s 26 -1.253321 6 C s + 11 -0.928222 2 C s 15 0.898336 2 C s + 16 -0.818418 2 C px 37 -0.622616 8 H s + 35 -0.594497 7 H s 2 -0.540475 1 C s + 41 -0.542335 10 C s 45 0.540760 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510489D+00 + MO Center= 6.4D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.083620 2 C py 32 -2.234027 6 C py + 16 2.210729 2 C px 45 -1.495388 10 C s + 31 -1.390902 6 C px 18 -1.329538 2 C pz + 6 1.320479 1 C s 33 0.997434 6 C pz + 7 0.840247 1 C px 35 -0.790268 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745338D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.698955 6 C s 6 -2.035200 1 C s + 45 -1.815761 10 C s 16 -1.789016 2 C px + 15 -1.759698 2 C s 26 -1.302049 6 C s + 41 0.969177 10 C s 2 0.935286 1 C s + 31 -0.869800 6 C px 11 0.707245 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909110D+00 + MO Center= 6.5D-02, -5.2D-02, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.967718 2 C s 45 -2.808002 10 C s + 6 -2.531166 1 C s 30 -2.211121 6 C s + 11 -1.632588 2 C s 41 0.993789 10 C s + 2 0.894131 1 C s 7 -0.587367 1 C px + 31 0.574439 6 C px 52 0.492864 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035798D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.145061 1 C s 45 -3.920282 10 C s + 17 2.165092 2 C py 16 1.615769 2 C px + 2 -1.530982 1 C s 41 1.458437 10 C s + 18 -0.923491 2 C pz 32 -0.845543 6 C py + 7 0.762931 1 C px 47 0.712190 10 C py center of mass -------------- - x = 0.01718561 y = 0.01075056 z = 0.04722169 + x = 0.16259811 y = -0.23389997 z = 0.10440825 moments of inertia (a.u.) ------------------ - 207.441581459858 -12.935536930271 -11.126071018671 - -12.935536930271 225.133351988134 53.958493732736 - -11.126071018671 53.958493732736 371.925432817219 + 213.413374148696 -22.350406454620 -22.993125963490 + -22.350406454620 250.714330513345 77.593829888193 + -22.993125963490 77.593829888193 341.650527733192 Multipole analysis of the density --------------------------------- @@ -118677,19 +180534,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172332 0.245163 0.245163 -0.662658 - 1 0 1 0 0.060768 -0.436015 -0.436015 0.932797 - 1 0 0 1 -0.116551 -0.474721 -0.474721 0.832892 + 1 1 0 0 -0.155891 -2.116674 -2.116674 4.077456 + 1 0 1 0 0.050500 3.520760 3.520760 -6.991019 + 1 0 0 1 -0.126690 -1.327623 -1.327623 2.528557 - 2 2 0 0 -19.013625 -72.611246 -72.611246 126.208868 - 2 1 1 0 0.183590 -4.467324 -4.467324 9.118239 - 2 1 0 1 -0.024998 -3.218475 -3.218475 6.411952 - 2 0 2 0 -19.122654 -67.651745 -67.651745 116.180835 - 2 0 1 1 -0.455188 16.730914 16.730914 -33.917015 - 2 0 0 2 -20.777358 -21.924003 -21.924003 23.070647 + 2 2 0 0 -19.089713 -71.315326 -71.315326 123.540940 + 2 1 1 0 0.268024 -6.876832 -6.876832 14.021687 + 2 1 0 1 0.115010 -6.985411 -6.985411 14.085833 + 2 0 2 0 -19.369333 -60.692675 -60.692675 102.016017 + 2 0 1 1 -0.744634 24.375047 24.375047 -49.494729 + 2 0 0 2 -20.467020 -31.562895 -31.562895 42.658770 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -118710,195 +180628,23092 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.386234 -1.360875 0.282333 -0.001161 0.000677 -0.000722 - 2 C 0.175576 -0.068066 0.201642 -0.000136 0.000857 0.003074 - 3 H -3.160451 -1.528598 -1.644224 -0.001640 -0.000374 -0.001410 - 4 H -3.755842 -0.250135 1.378533 -0.001617 0.000889 -0.001029 - 5 H -2.242505 -3.257417 1.086943 0.000802 0.000612 -0.000889 - 6 C 2.371186 -1.222571 0.642192 0.000702 0.000895 -0.000642 - 7 H 2.477922 -3.189851 1.209311 -0.000930 0.000016 -0.000902 - 8 H 4.135803 -0.205674 0.352764 0.000066 0.003009 -0.003138 - 9 H -0.424458 2.407769 -2.815319 0.001556 -0.007842 0.002461 - 10 C 0.113501 2.594837 -0.822463 0.000931 -0.000355 0.002012 - 11 H -1.293223 3.766541 0.146661 0.000786 0.000224 0.000765 - 12 H 1.955917 3.530216 -0.703996 0.000640 0.001393 0.000419 + 1 C -2.256580 -1.550861 0.369810 0.000051 0.000620 -0.000031 + 2 C 0.310167 -0.291551 0.253649 -0.000753 0.000398 0.000922 + 3 H -2.860343 -2.052065 -1.552089 0.000823 0.000670 0.000146 + 4 H -3.690605 -0.263701 1.137033 -0.000711 -0.000144 -0.000996 + 5 H -2.214650 -3.269842 1.513038 0.000063 0.000579 -0.000596 + 6 C 2.415770 -1.317241 1.183283 -0.000698 0.000203 -0.000273 + 7 H 2.438722 -3.122928 2.154092 0.001294 -0.000053 -0.000808 + 8 H 4.224972 -0.382508 0.937003 -0.000842 0.000216 -0.001630 + 9 H -0.018749 1.669189 -3.232535 0.001335 -0.003526 0.002127 + 10 C 0.371609 2.140458 -1.251555 -0.000314 -0.000210 0.001205 + 11 H -1.066669 3.487794 -0.608275 0.000701 0.001023 -0.000030 + 12 H 2.218984 3.058208 -1.150831 -0.000949 0.000226 -0.000036 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.37234533228207 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 121.1 + Time prior to 1st pass: 121.1 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3726533894 -2.76D+02 2.45D-05 1.36D-06 121.1 + d= 0,ls=0.0,diis 2 -156.3726536480 -2.59D-07 1.40D-05 2.18D-07 121.2 + d= 0,ls=0.0,diis 3 -156.3726536309 1.71D-08 8.47D-06 3.52D-07 121.2 + + + Total DFT energy = -156.372653630901 + One electron energy = -444.653695665230 + Coulomb energy = 193.593209146336 + Exchange-Corr. energy = -24.590408851745 + Nuclear repulsion energy = 119.278241739739 + + Numeric. integr. density = 31.999993736643 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013009D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985533 2 C s 11 0.109967 2 C s + 15 -0.094832 2 C s 30 0.032883 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011301D+01 + MO Center= -1.0D+00, -5.8D-01, 8.9D-02, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.924220 1 C s 40 -0.344764 10 C s + 2 0.106293 1 C s 6 -0.091513 1 C s + 41 -0.041471 10 C s 45 0.040433 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011223D+01 + MO Center= 2.5D-02, 8.9D-01, -5.7D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.923783 10 C s 1 0.343649 1 C s + 41 0.104576 10 C s 45 -0.085209 10 C s + 2 0.037097 1 C s 6 -0.025819 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.010172D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985083 6 C s 26 0.106421 6 C s + 30 -0.080815 6 C s 15 0.025096 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.030698D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333483 2 C s 6 0.240825 1 C s + 45 0.238994 10 C s 30 0.197831 6 C s + 11 0.171507 2 C s 10 -0.161961 2 C s + 26 0.112992 6 C s 25 -0.102328 6 C s + 1 -0.099717 1 C s 40 -0.100213 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901959D-01 + MO Center= -5.1D-01, 2.4D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486949 1 C s 45 -0.433672 10 C s + 1 -0.159640 1 C s 2 0.151013 1 C s + 40 0.141980 10 C s 41 -0.133892 10 C s + 13 -0.101683 2 C py 23 0.096877 5 H s + 12 -0.092457 2 C px 19 0.090617 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787354D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415854 6 C s 45 -0.333490 10 C s + 6 -0.246003 1 C s 26 0.172479 6 C s + 25 -0.163593 6 C s 12 0.155300 2 C px + 40 0.108810 10 C s 41 -0.104343 10 C s + 34 0.095284 7 H s 36 0.093731 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.208265D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463829 2 C s 30 -0.283127 6 C s + 6 -0.188706 1 C s 45 -0.183980 10 C s + 27 -0.178752 6 C px 3 0.140771 1 C px + 43 -0.139510 10 C py 11 0.138679 2 C s + 10 -0.134449 2 C s 34 -0.128179 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.512943D-01 + MO Center= 4.5D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222089 6 C py 3 -0.175239 1 C px + 13 0.154605 2 C py 34 -0.150900 7 H s + 32 0.143303 6 C py 36 0.135399 8 H s + 12 0.130239 2 C px 42 0.129312 10 C px + 27 0.126322 6 C px 35 -0.121277 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.439939D-01 + MO Center= 1.3D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198183 1 C py 27 0.194245 6 C px + 12 -0.180193 2 C px 42 -0.178187 10 C px + 23 -0.156146 5 H s 51 -0.144296 12 H s + 8 0.142124 1 C py 46 -0.131041 10 C px + 30 0.123692 6 C s 43 -0.123939 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.300063D-01 + MO Center= -5.7D-01, 1.7D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.208732 1 C pz 44 0.208538 10 C pz + 48 0.154203 10 C pz 9 0.153134 1 C pz + 38 -0.144036 9 H s 19 -0.141573 3 H s + 14 0.133400 2 C pz 4 0.132348 1 C py + 21 0.132520 4 H s 39 -0.132547 9 H s + + Vector 12 Occ=2.000000D+00 E=-3.840307D-01 + MO Center= -7.1D-01, 2.3D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.242863 1 C pz 44 -0.230580 10 C pz + 9 0.194291 1 C pz 48 -0.183527 10 C pz + 38 0.173643 9 H s 19 -0.168872 3 H s + 39 0.158095 9 H s 43 -0.154142 10 C py + 20 -0.153217 3 H s 21 0.152698 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.692944D-01 + MO Center= 4.9D-02, -5.7D-02, 5.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.248190 10 C px 4 0.197381 1 C py + 46 0.195280 10 C px 51 0.174373 12 H s + 23 -0.171010 5 H s 52 0.164219 12 H s + 24 -0.161879 5 H s 8 0.155290 1 C py + 28 -0.153871 6 C py 5 -0.123165 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.654460D-01 + MO Center= -8.8D-02, -1.1D-02, -1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230917 2 C px 27 -0.209152 6 C px + 3 -0.203624 1 C px 42 -0.179402 10 C px + 7 -0.156739 1 C px 46 -0.153628 10 C px + 16 0.144961 2 C px 50 0.122845 11 H s + 22 0.115705 4 H s 31 -0.115370 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.339152D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227790 2 C py 43 -0.214200 10 C py + 3 -0.200842 1 C px 47 -0.167125 10 C py + 12 0.156046 2 C px 17 0.156744 2 C py + 4 -0.155189 1 C py 7 -0.154045 1 C px + 35 0.153593 7 H s 37 -0.154244 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.413944D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332022 6 C pz 29 0.305679 6 C pz + 18 0.270939 2 C pz 14 0.262879 2 C pz + 32 0.177822 6 C py 28 0.165559 6 C py + 13 0.155785 2 C py 17 0.151885 2 C py + 39 0.129321 9 H s 20 0.128361 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.518043D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.556346 6 C pz 18 0.519149 2 C pz + 14 0.320339 2 C pz 17 0.312745 2 C py + 32 -0.302933 6 C py 39 0.299219 9 H s + 29 -0.296053 6 C pz 20 0.293445 3 H s + 22 -0.230567 4 H s 50 -0.215899 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.200465D-01 + MO Center= -2.0D-01, 5.0D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253359 1 C s 45 1.227534 10 C s + 52 -0.693610 12 H s 24 -0.669285 5 H s + 22 -0.652445 4 H s 30 0.653330 6 C s + 50 -0.638423 11 H s 20 -0.627274 3 H s + 39 -0.610688 9 H s 37 -0.546300 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.585295D-01 + MO Center= -1.1D-01, 2.5D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.858274 12 H s 46 0.814975 10 C px + 24 -0.718425 5 H s 50 0.712479 11 H s + 22 0.666928 4 H s 39 0.644410 9 H s + 37 -0.593315 8 H s 20 0.547021 3 H s + 8 -0.484030 1 C py 31 0.452985 6 C px + + Vector 20 Occ=0.000000D+00 E= 1.665729D-01 + MO Center= 4.5D-01, -5.9D-01, 4.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.056427 7 H s 37 -0.840075 8 H s + 32 0.674986 6 C py 24 0.606065 5 H s + 6 0.566627 1 C s 45 -0.563030 10 C s + 8 0.544658 1 C py 22 -0.455569 4 H s + 20 -0.433897 3 H s 50 0.391427 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.836569D-01 + MO Center= -6.0D-01, 3.5D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.690070 1 C s 45 -1.558314 10 C s + 24 -0.912011 5 H s 20 -0.805448 3 H s + 39 0.786207 9 H s 52 0.740556 12 H s + 50 0.701955 11 H s 22 -0.682550 4 H s + 37 0.308487 8 H s 7 -0.288710 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.905762D-01 + MO Center= 5.7D-01, -3.1D-01, 3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.454103 6 C s 37 -0.891149 8 H s + 35 -0.878504 7 H s 45 -0.837386 10 C s + 39 0.754254 9 H s 52 0.605921 12 H s + 24 0.548964 5 H s 20 0.513815 3 H s + 22 -0.505650 4 H s 6 -0.502989 1 C s + + Vector 23 Occ=0.000000D+00 E= 2.000446D-01 + MO Center= -4.4D-01, -2.5D-01, 9.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.082475 6 C s 20 -0.944500 3 H s + 22 0.901526 4 H s 9 -0.894690 1 C pz + 35 -0.689729 7 H s 50 0.664073 11 H s + 48 -0.541299 10 C pz 37 -0.533629 8 H s + 39 -0.496425 9 H s 45 -0.491749 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.046741D-01 + MO Center= -7.1D-01, 5.6D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.113013 11 H s 39 1.072270 9 H s + 20 -0.872612 3 H s 48 0.844990 10 C pz + 22 0.834350 4 H s 9 -0.678518 1 C pz + 47 0.597956 10 C py 8 -0.391786 1 C py + 30 -0.260523 6 C s 35 0.220496 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.350137D-01 + MO Center= 2.6D-01, -4.3D-02, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.091157 12 H s 24 1.003355 5 H s + 46 0.872483 10 C px 37 0.768934 8 H s + 35 -0.691453 7 H s 8 0.638501 1 C py + 22 -0.604222 4 H s 50 0.533410 11 H s + 7 -0.470890 1 C px 32 -0.469015 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.495569D-01 + MO Center= -2.5D-01, -9.1D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.846380 2 C s 6 -1.149020 1 C s + 45 -1.029464 10 C s 7 -0.953877 1 C px + 47 0.907668 10 C py 30 -0.692372 6 C s + 16 -0.604161 2 C px 8 -0.561576 1 C py + 48 -0.506501 10 C pz 18 -0.340717 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.450259D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.796450 2 C py 7 1.297545 1 C px + 16 1.265978 2 C px 32 -1.149495 6 C py + 37 1.123406 8 H s 6 1.117611 1 C s + 47 1.113598 10 C py 45 -1.105920 10 C s + 35 -1.080644 7 H s 18 -0.798097 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.346062D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.865774 6 C s 16 -2.589882 2 C px + 31 -2.395619 6 C px 15 -2.321126 2 C s + 17 1.198556 2 C py 18 -1.196148 2 C pz + 32 1.191059 6 C py 33 -1.074543 6 C pz + 8 -0.854949 1 C py 46 0.811227 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492495D-01 + MO Center= -3.7D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.606605 10 C px 8 0.561716 1 C py + 42 0.462285 10 C px 4 -0.440703 1 C py + 9 -0.376932 1 C pz 23 0.370913 5 H s + 51 0.354047 12 H s 27 -0.315128 6 C px + 47 -0.276073 10 C py 5 0.273069 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910117D-01 + MO Center= -1.9D-01, -3.6D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997631 1 C px 3 -0.645857 1 C px + 32 -0.613761 6 C py 47 0.492023 10 C py + 16 0.463435 2 C px 46 -0.447872 10 C px + 31 -0.405785 6 C px 48 -0.375776 10 C pz + 43 -0.328221 10 C py 34 -0.311958 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.005070D-01 + MO Center= 3.0D-01, -1.6D-01, 6.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.678068 10 C py 29 -0.577775 6 C pz + 9 0.558578 1 C pz 33 0.482931 6 C pz + 14 -0.408209 2 C pz 16 -0.404474 2 C px + 43 -0.387998 10 C py 7 -0.319864 1 C px + 17 0.284041 2 C py 13 -0.276578 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.116621D-01 + MO Center= 1.1D-01, 2.0D-01, -5.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.756621 10 C py 16 -0.732622 2 C px + 15 0.680306 2 C s 48 -0.681380 10 C pz + 8 -0.606538 1 C py 7 -0.544296 1 C px + 43 -0.506538 10 C py 18 -0.455437 2 C pz + 44 0.456269 10 C pz 30 0.444581 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.675372D-01 + MO Center= -3.9D-01, 9.8D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.879802 10 C pz 9 0.869632 1 C pz + 8 0.553429 1 C py 44 0.530887 10 C pz + 5 -0.508829 1 C pz 47 -0.493547 10 C py + 38 -0.343130 9 H s 19 0.341267 3 H s + 4 -0.336509 1 C py 21 -0.304838 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.114746D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.815373 6 C pz 29 -0.717372 6 C pz + 32 0.493522 6 C py 28 -0.438160 6 C py + 17 -0.367038 2 C py 14 0.362365 2 C pz + 18 -0.352986 2 C pz 16 0.309246 2 C px + 48 -0.283315 10 C pz 9 -0.261471 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403071D-01 + MO Center= 1.2D-01, -2.0D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.035035 2 C py 47 0.785596 10 C py + 13 -0.646430 2 C py 7 0.631257 1 C px + 16 0.570874 2 C px 48 -0.496785 10 C pz + 8 0.460396 1 C py 34 0.446875 7 H s + 18 -0.437154 2 C pz 23 0.379265 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.505799D-01 + MO Center= 1.1D+00, -6.2D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.667596 8 H s 31 0.646828 6 C px + 7 0.572749 1 C px 34 -0.531444 7 H s + 12 -0.520152 2 C px 30 0.487155 6 C s + 27 -0.462145 6 C px 46 0.349165 10 C px + 16 0.338835 2 C px 33 0.303316 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.969812D-01 + MO Center= -6.9D-02, 1.5D-03, 2.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.474210 2 C px 18 1.404698 2 C pz + 30 -1.248919 6 C s 9 -1.023200 1 C pz + 46 -0.882052 10 C px 6 0.739163 1 C s + 45 0.718721 10 C s 48 -0.686601 10 C pz + 24 0.535066 5 H s 52 0.522396 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.343036D-01 + MO Center= -1.4D-01, -5.4D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.094172 1 C py 16 1.090265 2 C px + 48 0.989813 10 C pz 17 -0.980279 2 C py + 46 -0.839554 10 C px 9 0.825550 1 C pz + 30 -0.750638 6 C s 47 0.713612 10 C py + 18 -0.709857 2 C pz 50 -0.696694 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.732367D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960087 2 C px 30 -0.781463 6 C s + 18 0.555205 2 C pz 38 0.499637 9 H s + 19 0.494866 3 H s 21 0.482637 4 H s + 49 0.480753 11 H s 8 0.476882 1 C py + 46 -0.477755 10 C px 17 -0.469763 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942564D-01 + MO Center= 1.3D-01, -1.2D-01, 1.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.314314 10 C px 17 -1.046823 2 C py + 8 0.895898 1 C py 16 -0.789706 2 C px + 52 -0.787973 12 H s 24 0.769478 5 H s + 9 -0.753542 1 C pz 6 -0.718492 1 C s + 35 0.713463 7 H s 37 -0.704057 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042413D+00 + MO Center= -6.2D-01, 1.8D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.730333 3 H s 18 0.692265 2 C pz + 39 0.647286 9 H s 50 -0.622350 11 H s + 19 -0.583591 3 H s 38 -0.573118 9 H s + 49 0.527404 11 H s 21 0.511594 4 H s + 22 -0.504586 4 H s 33 -0.404524 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052961D+00 + MO Center= 7.9D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.431954 6 C py 35 1.285970 7 H s + 37 -1.230725 8 H s 31 0.860002 6 C px + 46 -0.773661 10 C px 28 -0.714980 6 C py + 22 0.642558 4 H s 8 -0.584310 1 C py + 33 -0.576614 6 C pz 52 0.524860 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077979D+00 + MO Center= -8.9D-01, 2.8D-01, -6.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.030034 9 H s 20 1.024847 3 H s + 50 0.873718 11 H s 22 -0.854087 4 H s + 38 0.648340 9 H s 19 -0.625565 3 H s + 9 0.578448 1 C pz 48 -0.536662 10 C pz + 49 -0.510013 11 H s 21 0.500519 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088213D+00 + MO Center= -2.0D-01, -2.3D-01, 1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.832258 5 H s 51 -0.687406 12 H s + 24 -0.650460 5 H s 32 -0.616899 6 C py + 31 -0.490085 6 C px 52 0.475626 12 H s + 17 -0.472761 2 C py 46 0.457844 10 C px + 7 -0.418313 1 C px 16 -0.417845 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111357D+00 + MO Center= 4.1D-01, -8.0D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936440 12 H s 24 0.906411 5 H s + 51 -0.806878 12 H s 23 -0.687157 5 H s + 31 0.686086 6 C px 37 -0.670868 8 H s + 35 -0.610291 7 H s 27 -0.420388 6 C px + 30 0.392959 6 C s 6 -0.385049 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147538D+00 + MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.867771 12 H s 47 0.804164 10 C py + 8 0.792456 1 C py 24 0.739685 5 H s + 46 0.623567 10 C px 45 0.588304 10 C s + 6 -0.536974 1 C s 50 -0.532650 11 H s + 21 -0.506379 4 H s 49 0.504873 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167676D+00 + MO Center= 1.9D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.737101 2 C px 30 -1.660741 6 C s + 31 1.382824 6 C px 17 -1.362718 2 C py + 18 1.292377 2 C pz 15 0.715357 2 C s + 35 -0.707009 7 H s 37 -0.703018 8 H s + 6 0.691402 1 C s 45 0.692228 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424622D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296069 6 C s 26 -1.250654 6 C s + 11 -0.929808 2 C s 15 0.902132 2 C s + 16 -0.813041 2 C px 37 -0.619446 8 H s + 35 -0.593201 7 H s 41 -0.544018 10 C s + 2 -0.538992 1 C s 45 0.534010 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509085D+00 + MO Center= 6.3D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079501 2 C py 32 -2.218738 6 C py + 16 2.196287 2 C px 45 -1.457196 10 C s + 31 -1.386511 6 C px 6 1.327498 1 C s + 18 -1.334050 2 C pz 33 0.989348 6 C pz + 7 0.848821 1 C px 35 -0.777140 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742913D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.711023 6 C s 6 -1.991739 1 C s + 45 -1.837317 10 C s 15 -1.777053 2 C s + 16 -1.765341 2 C px 26 -1.306196 6 C s + 41 0.967886 10 C s 2 0.925922 1 C s + 31 -0.883742 6 C px 11 0.712675 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910290D+00 + MO Center= 5.0D-02, -6.5D-02, 2.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.939031 2 C s 45 -2.773192 10 C s + 6 -2.586380 1 C s 30 -2.182510 6 C s + 11 -1.627122 2 C s 41 0.982646 10 C s + 2 0.918469 1 C s 7 -0.595558 1 C px + 31 0.563803 6 C px 52 0.495617 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034145D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.117945 1 C s 45 -3.935873 10 C s + 17 2.166816 2 C py 16 1.606410 2 C px + 2 -1.523622 1 C s 41 1.462543 10 C s + 18 -0.939533 2 C pz 32 -0.858759 6 C py + 7 0.758174 1 C px 47 0.699517 10 C py + + + center of mass + -------------- + x = 0.16074737 y = -0.23389198 z = 0.09585478 + + moments of inertia (a.u.) + ------------------ + 214.691468226985 -22.145286870828 -23.254609072933 + -22.145286870828 251.459936221507 78.505904535257 + -23.254609072933 78.505904535257 341.879156528643 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156375 -2.082606 -2.082606 4.008836 + 1 0 1 0 0.055022 3.508929 3.508929 -6.962835 + 1 0 0 1 -0.122597 -1.199886 -1.199886 2.277174 + + 2 2 0 0 -19.090483 -71.264514 -71.264514 123.438545 + 2 1 1 0 0.249157 -6.815701 -6.815701 13.880559 + 2 1 0 1 0.139252 -7.048383 -7.048383 14.236018 + 2 0 2 0 -19.364039 -60.829297 -60.829297 102.294554 + 2 0 1 1 -0.786848 24.632856 24.632856 -50.052560 + 2 0 0 2 -20.450491 -31.823036 -31.823036 43.195581 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.256024 -1.553180 0.368416 -0.000111 0.000435 0.000378 + 2 C 0.312207 -0.297607 0.233548 -0.000744 0.000150 0.001155 + 3 H -2.875134 -2.033743 -1.552568 0.001363 0.001004 0.000305 + 4 H -3.677679 -0.265777 1.159511 -0.000763 -0.000014 -0.000837 + 5 H -2.210622 -3.281708 1.498750 -0.000131 0.000233 -0.000363 + 6 C 2.414209 -1.315825 1.185933 -0.000632 0.000092 0.000932 + 7 H 2.440462 -3.123797 2.158804 0.001923 -0.001211 -0.000579 + 8 H 4.226490 -0.383642 0.947286 -0.000572 0.000089 -0.001342 + 9 H -0.077247 1.731872 -3.256129 0.000415 -0.000932 0.000871 + 10 C 0.364760 2.142721 -1.270705 -0.000309 -0.000351 0.000579 + 11 H -1.050810 3.496478 -0.591908 0.000462 0.000678 -0.001199 + 12 H 2.222455 3.040828 -1.189728 -0.000901 -0.000174 0.000100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.37265363090057 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 121.5 + Time prior to 1st pass: 121.5 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3728489055 -2.76D+02 1.60D-05 5.52D-07 121.6 + d= 0,ls=0.0,diis 2 -156.3728489931 -8.76D-08 1.08D-05 1.88D-07 121.6 + d= 0,ls=0.0,diis 3 -156.3728489976 -4.50D-09 5.83D-06 1.54D-07 121.6 + + + Total DFT energy = -156.372848997592 + One electron energy = -444.623697408654 + Coulomb energy = 193.577703401163 + Exchange-Corr. energy = -24.589959811497 + Nuclear repulsion energy = 119.263104821396 + + Numeric. integr. density = 31.999993688691 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013012D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985530 2 C s 11 0.109954 2 C s + 15 -0.094805 2 C s 30 0.032905 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011298D+01 + MO Center= -9.5D-01, -4.9D-01, 4.4D-02, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.898017 1 C s 40 -0.408319 10 C s + 2 0.103446 1 C s 6 -0.089494 1 C s + 41 -0.048657 10 C s 45 0.046282 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011230D+01 + MO Center= -4.4D-02, 8.0D-01, -5.3D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.897503 10 C s 1 0.407232 1 C s + 41 0.101436 10 C s 45 -0.082255 10 C s + 2 0.044416 1 C s 6 -0.032089 1 C s + 10 0.025675 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010184D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985078 6 C s 26 0.106415 6 C s + 30 -0.080825 6 C s 15 0.025105 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029830D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333225 2 C s 6 0.240950 1 C s + 45 0.238933 10 C s 30 0.198102 6 C s + 11 0.171575 2 C s 10 -0.161961 2 C s + 26 0.113029 6 C s 25 -0.102376 6 C s + 1 -0.099802 1 C s 40 -0.100089 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901829D-01 + MO Center= -5.0D-01, 4.0D-02, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.483621 1 C s 45 -0.437984 10 C s + 1 -0.158530 1 C s 2 0.149940 1 C s + 40 0.143411 10 C s 41 -0.135289 10 C s + 13 -0.102905 2 C py 23 0.096382 5 H s + 12 -0.090364 2 C px 19 0.089807 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787298D-01 + MO Center= 4.5D-01, -1.8D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416130 6 C s 45 -0.327880 10 C s + 6 -0.252436 1 C s 26 0.172652 6 C s + 25 -0.163729 6 C s 12 0.156295 2 C px + 40 0.107020 10 C s 41 -0.102680 10 C s + 34 0.095236 7 H s 36 0.093949 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.208158D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463692 2 C s 30 -0.282981 6 C s + 6 -0.188564 1 C s 45 -0.184039 10 C s + 27 -0.178365 6 C px 3 0.140537 1 C px + 43 -0.139699 10 C py 11 0.138739 2 C s + 10 -0.134467 2 C s 34 -0.127985 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513404D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.220432 6 C py 3 -0.175119 1 C px + 13 0.156051 2 C py 34 -0.149615 7 H s + 32 0.142335 6 C py 36 0.136740 8 H s + 27 0.129768 6 C px 12 0.127448 2 C px + 42 0.127345 10 C px 35 -0.120396 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.439437D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198207 1 C py 27 0.192116 6 C px + 12 -0.182528 2 C px 42 -0.180613 10 C px + 23 -0.155644 5 H s 51 -0.145160 12 H s + 8 0.142049 1 C py 46 -0.132803 10 C px + 30 0.124136 6 C s 43 -0.121922 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.299428D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210199 1 C pz 44 0.209147 10 C pz + 9 0.154355 1 C pz 48 0.154630 10 C pz + 38 -0.142177 9 H s 19 -0.141018 3 H s + 14 0.133894 2 C pz 21 0.133635 4 H s + 4 0.131178 1 C py 20 -0.130666 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.840007D-01 + MO Center= -7.2D-01, 2.4D-01, -4.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.241052 1 C pz 44 -0.232784 10 C pz + 9 0.192843 1 C pz 48 -0.185543 10 C pz + 38 0.171807 9 H s 19 -0.166904 3 H s + 39 0.156518 9 H s 21 0.154847 4 H s + 20 -0.151397 3 H s 43 -0.151183 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.692917D-01 + MO Center= 6.4D-02, -5.3D-02, 4.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.249507 10 C px 4 0.195776 1 C py + 46 0.196462 10 C px 51 0.176017 12 H s + 23 -0.170341 5 H s 52 0.165789 12 H s + 24 -0.161181 5 H s 28 -0.155343 6 C py + 8 0.154005 1 C py 5 -0.124012 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.653957D-01 + MO Center= -9.6D-02, -3.2D-02, -1.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230019 2 C px 27 -0.209336 6 C px + 3 -0.204266 1 C px 42 -0.176729 10 C px + 7 -0.157360 1 C px 46 -0.151550 10 C px + 16 0.144568 2 C px 50 0.119325 11 H s + 31 -0.115456 6 C px 22 0.114808 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.339933D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227378 2 C py 43 -0.215950 10 C py + 3 -0.202134 1 C px 47 -0.168633 10 C py + 12 0.156828 2 C px 17 0.156513 2 C py + 7 -0.155029 1 C px 4 -0.153771 1 C py + 37 -0.154234 8 H s 35 0.153372 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.414909D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330186 6 C pz 29 0.304142 6 C pz + 18 0.269491 2 C pz 14 0.262683 2 C pz + 32 0.180035 6 C py 28 0.167236 6 C py + 13 0.156108 2 C py 17 0.153059 2 C py + 39 0.128505 9 H s 20 0.127792 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.528580D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554357 6 C pz 18 0.520063 2 C pz + 14 0.319919 2 C pz 17 0.312644 2 C py + 32 -0.306164 6 C py 29 -0.295606 6 C pz + 39 0.291943 9 H s 20 0.286448 3 H s + 22 -0.237355 4 H s 50 -0.225303 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.200113D-01 + MO Center= -2.0D-01, 4.4D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.250257 1 C s 45 1.228411 10 C s + 52 -0.694876 12 H s 24 -0.672433 5 H s + 30 0.656759 6 C s 22 -0.647006 4 H s + 50 -0.634602 11 H s 20 -0.627059 3 H s + 39 -0.612256 9 H s 37 -0.544623 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.583311D-01 + MO Center= -1.2D-01, 2.3D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.849393 12 H s 46 0.815488 10 C px + 24 -0.721911 5 H s 50 0.705788 11 H s + 22 0.658521 4 H s 39 0.654886 9 H s + 37 -0.583304 8 H s 20 0.566106 3 H s + 8 -0.487793 1 C py 7 0.447888 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.664214D-01 + MO Center= 4.7D-01, -5.7D-01, 4.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.046485 7 H s 37 -0.854070 8 H s + 32 0.672642 6 C py 24 0.600827 5 H s + 6 0.563350 1 C s 45 -0.561537 10 C s + 8 0.542358 1 C py 22 -0.446972 4 H s + 20 -0.433186 3 H s 50 0.376805 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.836189D-01 + MO Center= -6.0D-01, 5.9D-02, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.685157 1 C s 45 -1.570766 10 C s + 24 -0.900826 5 H s 20 -0.790842 3 H s + 39 0.783056 9 H s 52 0.751119 12 H s + 50 0.708968 11 H s 22 -0.701427 4 H s + 37 0.297503 8 H s 7 -0.294825 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.915755D-01 + MO Center= 6.2D-01, -3.7D-01, 9.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.509680 6 C s 35 -0.913932 7 H s + 37 -0.906477 8 H s 45 -0.826569 10 C s + 39 0.703515 9 H s 52 0.621071 12 H s + 24 0.576013 5 H s 6 -0.544005 1 C s + 20 0.497231 3 H s 22 -0.472519 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.993785D-01 + MO Center= -4.4D-01, -1.4D-01, 3.8D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.028200 6 C s 20 -0.911985 3 H s + 22 0.886108 4 H s 9 -0.869972 1 C pz + 50 0.737519 11 H s 35 -0.651996 7 H s + 48 -0.605099 10 C pz 39 -0.578493 9 H s + 37 -0.516145 8 H s 45 -0.474225 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.044865D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.083382 11 H s 39 1.053040 9 H s + 20 -0.912397 3 H s 22 0.882564 4 H s + 48 0.831307 10 C pz 9 -0.716817 1 C pz + 47 0.570059 10 C py 8 -0.417347 1 C py + 44 0.213499 10 C pz 46 -0.201396 10 C px + + Vector 25 Occ=0.000000D+00 E= 2.351639D-01 + MO Center= 2.6D-01, -6.4D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.090525 12 H s 24 1.010584 5 H s + 46 0.878165 10 C px 37 0.770751 8 H s + 35 -0.694454 7 H s 8 0.624590 1 C py + 22 -0.580999 4 H s 50 0.524991 11 H s + 7 -0.486883 1 C px 32 -0.473257 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.493440D-01 + MO Center= -2.5D-01, -4.4D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.846475 2 C s 6 -1.144516 1 C s + 45 -1.038146 10 C s 7 -0.942916 1 C px + 47 0.912983 10 C py 30 -0.686859 6 C s + 16 -0.605219 2 C px 8 -0.573123 1 C py + 48 -0.511864 10 C pz 18 -0.330763 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449195D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.798865 2 C py 7 1.299155 1 C px + 16 1.265186 2 C px 32 -1.148013 6 C py + 6 1.119602 1 C s 37 1.120139 8 H s + 47 1.112962 10 C py 45 -1.106927 10 C s + 35 -1.083528 7 H s 18 -0.798702 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.352104D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862187 6 C s 16 -2.581643 2 C px + 31 -2.393181 6 C px 15 -2.322704 2 C s + 18 -1.207687 2 C pz 17 1.197722 2 C py + 32 1.179512 6 C py 33 -1.095847 6 C pz + 8 -0.852446 1 C py 46 0.812125 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.491331D-01 + MO Center= -3.7D-01, 7.9D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.612674 10 C px 8 0.566251 1 C py + 42 0.465295 10 C px 4 -0.443191 1 C py + 9 -0.373637 1 C pz 23 0.369769 5 H s + 51 0.355423 12 H s 27 -0.310735 6 C px + 5 0.272238 1 C pz 47 -0.271112 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.913735D-01 + MO Center= -1.6D-01, -3.2D-01, 8.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.979741 1 C px 3 -0.632868 1 C px + 32 -0.611359 6 C py 47 0.523895 10 C py + 46 -0.438845 10 C px 16 0.433495 2 C px + 31 -0.408280 6 C px 48 -0.384855 10 C pz + 43 -0.347664 10 C py 34 -0.313089 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.009941D-01 + MO Center= 3.1D-01, -2.0D-01, 9.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.612857 10 C py 29 -0.577968 6 C pz + 9 0.552941 1 C pz 33 0.483727 6 C pz + 14 -0.424109 2 C pz 16 -0.356264 2 C px + 43 -0.349383 10 C py 7 -0.313105 1 C px + 48 0.294027 10 C pz 13 -0.283121 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110443D-01 + MO Center= 7.9D-02, 2.0D-01, -7.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.787577 10 C py 16 0.768405 2 C px + 15 -0.694892 2 C s 48 0.661349 10 C pz + 8 0.606303 1 C py 7 0.581619 1 C px + 43 0.522563 10 C py 18 0.463088 2 C pz + 30 -0.463444 6 C s 3 -0.444503 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.675672D-01 + MO Center= -3.8D-01, 9.0D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.876675 1 C pz 48 -0.878469 10 C pz + 8 0.547487 1 C py 44 0.526223 10 C pz + 5 -0.512034 1 C pz 47 -0.498464 10 C py + 19 0.337898 3 H s 38 -0.338364 9 H s + 4 -0.330711 1 C py 21 -0.309086 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119588D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.822237 6 C pz 29 -0.720121 6 C pz + 32 0.494375 6 C py 28 -0.436405 6 C py + 18 -0.389289 2 C pz 14 0.377955 2 C pz + 17 -0.353140 2 C py 16 0.270807 2 C px + 48 -0.260242 10 C pz 13 0.256881 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.407271D-01 + MO Center= 1.0D-01, -1.9D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036740 2 C py 47 0.792530 10 C py + 13 -0.644546 2 C py 7 0.639093 1 C px + 16 0.580634 2 C px 48 -0.488944 10 C pz + 8 0.466801 1 C py 18 -0.447411 2 C pz + 34 0.434643 7 H s 23 0.382209 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.502359D-01 + MO Center= 1.1D+00, -6.3D-01, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670839 8 H s 31 0.652187 6 C px + 7 0.561103 1 C px 34 -0.541174 7 H s + 12 -0.512613 2 C px 30 0.489783 6 C s + 27 -0.464725 6 C px 46 0.346916 10 C px + 16 0.325199 2 C px 33 0.301502 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.984892D-01 + MO Center= -8.0D-02, 8.8D-03, 2.0D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.574032 2 C px 18 1.332350 2 C pz + 30 -1.323996 6 C s 9 -0.973421 1 C pz + 46 -0.956610 10 C px 6 0.767733 1 C s + 45 0.739494 10 C s 48 -0.633450 10 C pz + 8 0.578321 1 C py 24 0.558278 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.327054D-01 + MO Center= -1.3D-01, -1.2D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.049846 10 C pz 8 1.040622 1 C py + 16 0.962929 2 C px 17 -0.955417 2 C py + 9 0.909321 1 C pz 18 -0.821986 2 C pz + 46 -0.751840 10 C px 47 0.726760 10 C py + 50 -0.674380 11 H s 22 -0.664042 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.730589D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.958360 2 C px 30 -0.776757 6 C s + 18 0.538448 2 C pz 38 0.499491 9 H s + 19 0.493555 3 H s 21 0.484118 4 H s + 46 -0.482031 10 C px 49 0.483704 11 H s + 8 0.471734 1 C py 17 -0.469798 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.939843D-01 + MO Center= 1.3D-01, -1.2D-01, 2.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315677 10 C px 17 -1.048354 2 C py + 8 0.908131 1 C py 16 -0.779814 2 C px + 52 -0.781092 12 H s 24 0.769650 5 H s + 9 -0.741257 1 C pz 6 -0.715461 1 C s + 35 0.712265 7 H s 37 -0.704580 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042815D+00 + MO Center= -6.6D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.722476 3 H s 18 0.690864 2 C pz + 39 0.646167 9 H s 50 -0.627650 11 H s + 19 -0.584891 3 H s 38 -0.572729 9 H s + 22 -0.542452 4 H s 49 0.535743 11 H s + 21 0.527284 4 H s 14 -0.384484 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052836D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.445332 6 C py 35 1.298100 7 H s + 37 -1.252967 8 H s 31 0.889848 6 C px + 46 -0.772324 10 C px 28 -0.721009 6 C py + 22 0.595913 4 H s 33 -0.594463 6 C pz + 8 -0.581422 1 C py 24 -0.512851 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077852D+00 + MO Center= -9.2D-01, 3.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.016862 3 H s 39 -1.020220 9 H s + 50 0.894122 11 H s 22 -0.876878 4 H s + 38 0.638398 9 H s 19 -0.620358 3 H s + 9 0.584030 1 C pz 48 -0.549725 10 C pz + 49 -0.527632 11 H s 21 0.517817 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087661D+00 + MO Center= -1.6D-01, -1.9D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.821286 5 H s 51 -0.710241 12 H s + 24 -0.641080 5 H s 32 -0.602252 6 C py + 52 0.507013 12 H s 17 -0.482824 2 C py + 31 -0.469374 6 C px 46 0.448879 10 C px + 16 -0.416540 2 C px 7 -0.408405 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110895D+00 + MO Center= 3.9D-01, -1.2D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.940960 12 H s 24 0.917408 5 H s + 51 -0.798491 12 H s 23 -0.705998 5 H s + 31 0.686599 6 C px 37 -0.667948 8 H s + 35 -0.605158 7 H s 27 -0.419958 6 C px + 30 0.386944 6 C s 6 -0.369912 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147039D+00 + MO Center= -6.6D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.863536 12 H s 8 0.798134 1 C py + 47 0.786054 10 C py 24 0.749411 5 H s + 46 0.632433 10 C px 45 0.587144 10 C s + 6 -0.540133 1 C s 50 -0.516787 11 H s + 21 -0.503676 4 H s 49 0.500172 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167518D+00 + MO Center= 2.1D-01, -1.9D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738718 2 C px 30 -1.659182 6 C s + 31 1.386351 6 C px 17 -1.354924 2 C py + 18 1.308049 2 C pz 15 0.715850 2 C s + 35 -0.712478 7 H s 37 -0.710538 8 H s + 6 0.691907 1 C s 45 0.690617 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424161D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.294109 6 C s 26 -1.249477 6 C s + 11 -0.930594 2 C s 15 0.903328 2 C s + 16 -0.810667 2 C px 37 -0.616992 8 H s + 35 -0.594328 7 H s 41 -0.543875 10 C s + 2 -0.539403 1 C s 45 0.529513 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510326D+00 + MO Center= 6.3D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082985 2 C py 32 -2.211274 6 C py + 16 2.192768 2 C px 45 -1.439717 10 C s + 31 -1.401758 6 C px 18 -1.340357 2 C pz + 6 1.333212 1 C s 33 0.986694 6 C pz + 7 0.855747 1 C px 35 -0.770831 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742290D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716787 6 C s 6 -1.975126 1 C s + 45 -1.848272 10 C s 15 -1.780652 2 C s + 16 -1.747713 2 C px 26 -1.308325 6 C s + 41 0.964734 10 C s 2 0.926158 1 C s + 31 -0.895586 6 C px 11 0.714064 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.911030D+00 + MO Center= 4.7D-02, -7.3D-02, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938886 2 C s 45 -2.756446 10 C s + 6 -2.607327 1 C s 30 -2.182744 6 C s + 11 -1.625588 2 C s 41 0.977310 10 C s + 2 0.928010 1 C s 7 -0.598990 1 C px + 31 0.567187 6 C px 52 0.498678 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034826D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.111036 1 C s 45 -3.959796 10 C s + 17 2.185090 2 C py 16 1.608959 2 C px + 2 -1.517871 1 C s 41 1.467159 10 C s + 18 -0.950515 2 C pz 32 -0.866495 6 C py + 7 0.759603 1 C px 47 0.703622 10 C py + + + center of mass + -------------- + x = 0.16160482 y = -0.23574473 z = 0.09131147 + + moments of inertia (a.u.) + ------------------ + 215.124928660588 -22.221288983809 -23.446638554180 + -22.221288983809 251.424258746670 78.698575953422 + -23.446638554180 78.698575953422 341.768194898957 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157683 -2.092235 -2.092235 4.026787 + 1 0 1 0 0.059553 3.533541 3.533541 -7.007529 + 1 0 0 1 -0.114410 -1.141894 -1.141894 2.169378 + + 2 2 0 0 -19.096366 -71.174771 -71.174771 123.253177 + 2 1 1 0 0.256405 -6.835990 -6.835990 13.928385 + 2 1 0 1 0.155424 -7.103502 -7.103502 14.362428 + 2 0 2 0 -19.374780 -60.897773 -60.897773 102.420767 + 2 0 1 1 -0.793734 24.683064 24.683064 -50.159862 + 2 0 0 2 -20.433384 -31.898959 -31.898959 43.364533 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252796 -1.557524 0.365052 -0.000111 0.000358 0.000337 + 2 C 0.315761 -0.303671 0.217993 -0.000758 0.000107 0.000931 + 3 H -2.897614 -2.020301 -1.551624 0.001216 0.000923 0.000321 + 4 H -3.660212 -0.273290 1.186375 -0.000573 0.000037 -0.000734 + 5 H -2.197364 -3.295253 1.480958 -0.000088 0.000213 -0.000330 + 6 C 2.413929 -1.315463 1.186197 -0.000571 0.000075 0.000901 + 7 H 2.430742 -3.117412 2.171148 0.001738 -0.001235 -0.000368 + 8 H 4.228067 -0.382739 0.961627 -0.000391 0.000143 -0.001107 + 9 H -0.128136 1.759705 -3.256204 0.000307 -0.000535 0.000567 + 10 C 0.363295 2.142886 -1.276587 -0.000322 -0.000309 0.000389 + 11 H -1.021987 3.504678 -0.552128 0.000435 0.000503 -0.001053 + 12 H 2.232155 3.019719 -1.226711 -0.000882 -0.000280 0.000147 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.37284899759203 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 121.9 + Time prior to 1st pass: 121.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3730102109 -2.76D+02 1.30D-05 3.37D-07 122.0 + d= 0,ls=0.0,diis 2 -156.3730102497 -3.88D-08 9.28D-06 1.77D-07 122.0 + + + Total DFT energy = -156.373010249719 + One electron energy = -444.620767625549 + Coulomb energy = 193.575584865034 + Exchange-Corr. energy = -24.589906267913 + Nuclear repulsion energy = 119.262078778709 + + Numeric. integr. density = 31.999994344621 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013012D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985527 2 C s 11 0.109949 2 C s + 15 -0.094816 2 C s 30 0.032947 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011297D+01 + MO Center= -8.9D-01, -4.0D-01, 3.5D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.873397 1 C s 40 -0.458710 10 C s + 2 0.100745 1 C s 6 -0.087511 1 C s + 41 -0.054345 10 C s 45 0.050905 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011235D+01 + MO Center= -1.0D-01, 7.1D-01, -4.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.872827 10 C s 1 0.457653 1 C s + 41 0.098515 10 C s 45 -0.079587 10 C s + 2 0.050229 1 C s 6 -0.037066 1 C s + 10 0.026364 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010178D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985082 6 C s 26 0.106418 6 C s + 30 -0.080858 6 C s 15 0.025124 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029879D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333082 2 C s 6 0.240746 1 C s + 45 0.239074 10 C s 30 0.198242 6 C s + 11 0.171651 2 C s 10 -0.161989 2 C s + 26 0.113091 6 C s 25 -0.102441 6 C s + 1 -0.099803 1 C s 40 -0.100018 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902186D-01 + MO Center= -4.9D-01, 5.6D-02, -1.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.479859 1 C s 45 -0.442704 10 C s + 1 -0.157274 1 C s 2 0.148730 1 C s + 40 0.144975 10 C s 41 -0.136813 10 C s + 13 -0.104397 2 C py 23 0.095848 5 H s + 51 -0.090671 12 H s 19 0.088869 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786956D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416393 6 C s 45 -0.321307 10 C s + 6 -0.259880 1 C s 26 0.172806 6 C s + 25 -0.163870 6 C s 12 0.157396 2 C px + 40 0.104914 10 C s 41 -0.100715 10 C s + 34 0.095231 7 H s 36 0.094180 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207800D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463716 2 C s 30 -0.282876 6 C s + 6 -0.188204 1 C s 45 -0.184486 10 C s + 27 -0.177862 6 C px 3 0.140382 1 C px + 43 -0.139985 10 C py 11 0.138778 2 C s + 10 -0.134479 2 C s 34 -0.127645 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514076D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218659 6 C py 3 -0.174888 1 C px + 13 0.157477 2 C py 34 -0.148348 7 H s + 32 0.141207 6 C py 36 0.138238 8 H s + 27 0.133623 6 C px 12 0.124471 2 C px + 42 0.124580 10 C px 35 -0.119535 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.438777D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197904 1 C py 27 0.189666 6 C px + 12 -0.185136 2 C px 42 -0.183574 10 C px + 23 -0.154759 5 H s 51 -0.146288 12 H s + 8 0.141739 1 C py 46 -0.134954 10 C px + 30 0.124728 6 C s 16 -0.122235 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.299885D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210848 1 C pz 44 0.210396 10 C pz + 9 0.154970 1 C pz 48 0.155464 10 C pz + 38 -0.141004 9 H s 19 -0.139868 3 H s + 14 0.134268 2 C pz 21 0.134517 4 H s + 49 0.132776 11 H s 4 0.129929 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.841009D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240223 1 C pz 44 -0.233909 10 C pz + 9 0.192187 1 C pz 48 -0.186683 10 C pz + 38 0.169250 9 H s 19 -0.165560 3 H s + 21 0.156891 4 H s 39 0.154040 9 H s + 49 -0.153084 11 H s 20 -0.150225 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.692448D-01 + MO Center= 5.6D-02, -7.7D-02, 4.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.246870 10 C px 4 0.196054 1 C py + 46 0.194290 10 C px 51 0.175120 12 H s + 23 -0.172168 5 H s 52 0.165068 12 H s + 24 -0.162868 5 H s 8 0.154477 1 C py + 28 -0.154285 6 C py 5 -0.127160 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.652340D-01 + MO Center= -8.5D-02, -2.4D-02, -3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229553 2 C px 27 -0.207297 6 C px + 3 -0.203710 1 C px 42 -0.179476 10 C px + 7 -0.157080 1 C px 46 -0.153759 10 C px + 16 0.144358 2 C px 50 0.117541 11 H s + 31 -0.114099 6 C px 22 0.112644 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.341232D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227404 2 C py 43 -0.217613 10 C py + 3 -0.202977 1 C px 47 -0.169981 10 C py + 12 0.157072 2 C px 17 0.156605 2 C py + 7 -0.155623 1 C px 35 0.153482 7 H s + 37 -0.154105 8 H s 4 -0.152425 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.415612D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328053 6 C pz 29 0.302350 6 C pz + 18 0.268294 2 C pz 14 0.262770 2 C pz + 32 0.182532 6 C py 28 0.169257 6 C py + 13 0.155967 2 C py 17 0.153936 2 C py + 20 0.127184 3 H s 39 0.127741 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.543744D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551980 6 C pz 18 0.521330 2 C pz + 14 0.319597 2 C pz 17 0.312079 2 C py + 32 -0.310138 6 C py 29 -0.294854 6 C pz + 39 0.284150 9 H s 20 0.280091 3 H s + 22 -0.243728 4 H s 50 -0.234394 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199853D-01 + MO Center= -2.0D-01, 3.7D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.247411 1 C s 45 1.229936 10 C s + 52 -0.695054 12 H s 24 -0.676308 5 H s + 30 0.658909 6 C s 22 -0.641508 4 H s + 50 -0.631194 11 H s 20 -0.626925 3 H s + 39 -0.614870 9 H s 37 -0.541447 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581562D-01 + MO Center= -1.4D-01, 2.0D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.838519 12 H s 46 0.812957 10 C px + 24 -0.732263 5 H s 50 0.696347 11 H s + 39 0.662102 9 H s 22 0.653274 4 H s + 20 0.585805 3 H s 37 -0.563529 8 H s + 8 -0.496275 1 C py 7 0.445969 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.663322D-01 + MO Center= 5.0D-01, -5.5D-01, 3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.031500 7 H s 37 -0.874480 8 H s + 32 0.668170 6 C py 24 0.590489 5 H s + 6 0.557535 1 C s 45 -0.556706 10 C s + 8 0.537493 1 C py 22 -0.433693 4 H s + 20 -0.425365 3 H s 52 -0.398892 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.835368D-01 + MO Center= -6.0D-01, 8.8D-02, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.679167 1 C s 45 -1.585333 10 C s + 24 -0.883396 5 H s 20 -0.778739 3 H s + 39 0.778920 9 H s 52 0.763656 12 H s + 22 -0.721528 4 H s 50 0.717985 11 H s + 7 -0.300963 1 C px 47 -0.292821 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.925728D-01 + MO Center= 7.1D-01, -4.3D-01, 1.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.579136 6 C s 35 -0.954529 7 H s + 37 -0.934802 8 H s 45 -0.820208 10 C s + 39 0.638212 9 H s 52 0.639699 12 H s + 24 0.606405 5 H s 6 -0.595588 1 C s + 20 0.468720 3 H s 22 -0.418146 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.987235D-01 + MO Center= -4.8D-01, -1.7D-02, -3.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.938184 6 C s 20 0.892886 3 H s + 22 -0.888441 4 H s 9 0.855154 1 C pz + 50 -0.799833 11 H s 48 0.665666 10 C pz + 39 0.659583 9 H s 35 0.590403 7 H s + 37 0.481318 8 H s 45 0.435331 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.043469D-01 + MO Center= -8.3D-01, 4.6D-01, -5.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.056719 11 H s 39 -1.037016 9 H s + 20 0.942960 3 H s 22 -0.917622 4 H s + 48 -0.821340 10 C pz 9 0.746291 1 C pz + 47 -0.543951 10 C py 8 0.435171 1 C py + 44 -0.211287 10 C pz 5 0.195080 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352889D-01 + MO Center= 2.6D-01, -9.3D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.085096 12 H s 24 1.019979 5 H s + 46 0.880028 10 C px 37 0.768232 8 H s + 35 -0.703930 7 H s 8 0.613162 1 C py + 22 -0.558188 4 H s 50 0.516313 11 H s + 7 -0.501299 1 C px 32 -0.477500 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.492597D-01 + MO Center= -2.5D-01, 8.4D-04, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.847103 2 C s 6 -1.135735 1 C s + 45 -1.048154 10 C s 7 -0.932760 1 C px + 47 0.920326 10 C py 30 -0.685774 6 C s + 16 -0.604442 2 C px 8 -0.582831 1 C py + 48 -0.512740 10 C pz 18 -0.320897 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448982D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.802230 2 C py 7 1.300906 1 C px + 16 1.266695 2 C px 32 -1.147355 6 C py + 6 1.121970 1 C s 37 1.117178 8 H s + 45 -1.111293 10 C s 47 1.113352 10 C py + 35 -1.087689 7 H s 18 -0.798983 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.357308D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.859986 6 C s 16 -2.571684 2 C px + 31 -2.390301 6 C px 15 -2.325390 2 C s + 18 -1.219719 2 C pz 17 1.199808 2 C py + 32 1.168079 6 C py 33 -1.116929 6 C pz + 8 -0.849228 1 C py 46 0.812911 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489931D-01 + MO Center= -3.7D-01, 8.3D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.618406 10 C px 8 0.571084 1 C py + 42 0.468024 10 C px 4 -0.446410 1 C py + 9 -0.369713 1 C pz 23 0.368176 5 H s + 51 0.356929 12 H s 27 -0.305229 6 C px + 5 0.271276 1 C pz 47 -0.267851 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.916854D-01 + MO Center= -1.3D-01, -2.8D-01, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.961036 1 C px 3 -0.618578 1 C px + 32 -0.608845 6 C py 47 0.553112 10 C py + 46 -0.427624 10 C px 31 -0.412079 6 C px + 16 0.403029 2 C px 48 -0.397673 10 C pz + 43 -0.366711 10 C py 17 0.316462 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014537D-01 + MO Center= 3.2D-01, -2.3D-01, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.574972 6 C pz 9 0.545463 1 C pz + 47 0.540129 10 C py 33 0.485692 6 C pz + 14 -0.440451 2 C pz 48 0.347999 10 C pz + 43 -0.304927 10 C py 16 -0.291460 2 C px + 7 -0.287649 1 C px 13 -0.287561 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.106532D-01 + MO Center= 3.9D-02, 1.8D-01, -8.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.816677 10 C py 16 0.806737 2 C px + 15 -0.706894 2 C s 7 0.627434 1 C px + 48 0.629927 10 C pz 8 0.603453 1 C py + 43 0.537776 10 C py 30 -0.482976 6 C s + 3 -0.475012 1 C px 18 0.467581 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.676952D-01 + MO Center= -3.8D-01, 8.4D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.880570 1 C pz 48 -0.879422 10 C pz + 8 0.541902 1 C py 44 0.523271 10 C pz + 5 -0.513903 1 C pz 47 -0.505439 10 C py + 19 0.334284 3 H s 38 -0.333546 9 H s + 4 -0.324357 1 C py 21 -0.313230 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124585D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.827069 6 C pz 29 -0.721668 6 C pz + 32 0.495290 6 C py 28 -0.434964 6 C py + 18 -0.421215 2 C pz 14 0.391753 2 C pz + 17 -0.341327 2 C py 13 0.256115 2 C py + 38 -0.251611 9 H s 19 -0.244896 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.413085D-01 + MO Center= 7.5D-02, -1.7D-01, 7.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036592 2 C py 47 0.798990 10 C py + 7 0.650690 1 C px 13 -0.641919 2 C py + 16 0.604996 2 C px 48 -0.482615 10 C pz + 8 0.478110 1 C py 18 -0.451946 2 C pz + 34 0.412775 7 H s 23 0.385456 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.498610D-01 + MO Center= 1.2D+00, -6.4D-01, 5.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.673954 8 H s 31 0.656306 6 C px + 34 -0.555842 7 H s 7 0.541359 1 C px + 12 -0.500952 2 C px 30 0.497399 6 C s + 27 -0.467852 6 C px 46 0.343409 10 C px + 33 0.304191 6 C pz 16 0.301148 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.994193D-01 + MO Center= -9.0D-02, 6.2D-03, -1.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.660493 2 C px 30 -1.386912 6 C s + 18 1.247446 2 C pz 46 -1.026624 10 C px + 9 -0.908783 1 C pz 6 0.788962 1 C s + 45 0.760943 10 C s 8 0.652445 1 C py + 24 0.577456 5 H s 52 0.567684 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.314276D-01 + MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.109915 10 C pz 9 0.997352 1 C pz + 8 0.978264 1 C py 18 -0.935679 2 C pz + 17 -0.920109 2 C py 16 0.813299 2 C px + 47 0.737538 10 C py 46 -0.648362 10 C px + 50 -0.648615 11 H s 22 -0.639203 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.728813D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957601 2 C px 30 -0.773588 6 C s + 18 0.524127 2 C pz 38 0.498535 9 H s + 19 0.492912 3 H s 21 0.485642 4 H s + 46 -0.486896 10 C px 49 0.486029 11 H s + 8 0.468011 1 C py 17 -0.470214 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.938413D-01 + MO Center= 1.3D-01, -1.2D-01, 2.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319579 10 C px 17 -1.049631 2 C py + 8 0.917613 1 C py 52 -0.777982 12 H s + 16 -0.771392 2 C px 24 0.769849 5 H s + 9 -0.730244 1 C pz 6 -0.713476 1 C s + 35 0.708798 7 H s 37 -0.703259 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043226D+00 + MO Center= -7.0D-01, 2.2D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.712593 3 H s 18 0.687809 2 C pz + 39 0.642482 9 H s 50 -0.630918 11 H s + 19 -0.585093 3 H s 22 -0.576204 4 H s + 38 -0.569813 9 H s 21 0.541149 4 H s + 49 0.542873 11 H s 14 -0.384796 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052866D+00 + MO Center= 8.8D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453049 6 C py 35 1.306671 7 H s + 37 -1.272869 8 H s 31 0.920266 6 C px + 46 -0.769957 10 C px 28 -0.724157 6 C py + 33 -0.608851 6 C pz 8 -0.574885 1 C py + 22 0.548890 4 H s 24 -0.513105 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077748D+00 + MO Center= -9.5D-01, 3.4D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.010472 9 H s 20 1.004888 3 H s + 50 0.913371 11 H s 22 -0.897369 4 H s + 38 0.629083 9 H s 19 -0.611986 3 H s + 9 0.587694 1 C pz 48 -0.561336 10 C pz + 49 -0.544721 11 H s 21 0.533807 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087103D+00 + MO Center= -1.4D-01, -1.5D-01, 8.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.808351 5 H s 51 -0.729052 12 H s + 24 -0.627113 5 H s 32 -0.589649 6 C py + 52 0.530682 12 H s 17 -0.492124 2 C py + 31 -0.450017 6 C px 46 0.444302 10 C px + 16 -0.411874 2 C px 7 -0.397055 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110611D+00 + MO Center= 3.6D-01, -1.5D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.940765 12 H s 24 0.929344 5 H s + 51 -0.788935 12 H s 23 -0.724701 5 H s + 31 0.679896 6 C px 37 -0.659623 8 H s + 35 -0.603504 7 H s 27 -0.417450 6 C px + 30 0.388092 6 C s 6 -0.356959 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146343D+00 + MO Center= -6.6D-01, 3.2D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.859530 12 H s 8 0.799083 1 C py + 47 0.772363 10 C py 24 0.761210 5 H s + 46 0.636234 10 C px 45 0.579401 10 C s + 6 -0.543489 1 C s 50 -0.502439 11 H s + 21 -0.497768 4 H s 49 0.495521 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167329D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738677 2 C px 30 -1.657297 6 C s + 31 1.390697 6 C px 17 -1.346855 2 C py + 18 1.322698 2 C pz 35 -0.719584 7 H s + 15 0.715203 2 C s 37 -0.717382 8 H s + 45 0.690275 10 C s 6 0.686634 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423830D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291694 6 C s 26 -1.248792 6 C s + 11 -0.931000 2 C s 15 0.904364 2 C s + 16 -0.805712 2 C px 37 -0.614971 8 H s + 35 -0.596609 7 H s 41 -0.543469 10 C s + 2 -0.540121 1 C s 45 0.525725 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511863D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088339 2 C py 32 -2.203097 6 C py + 16 2.189976 2 C px 31 -1.423123 6 C px + 45 -1.425573 10 C s 6 1.341177 1 C s + 18 -1.347772 2 C pz 33 0.983248 6 C pz + 7 0.861216 1 C px 35 -0.764167 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742179D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.723019 6 C s 6 -1.959009 1 C s + 45 -1.857711 10 C s 15 -1.785994 2 C s + 16 -1.727506 2 C px 26 -1.310315 6 C s + 41 0.960219 10 C s 2 0.928020 1 C s + 31 -0.909977 6 C px 18 -0.726644 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911599D+00 + MO Center= 4.5D-02, -8.0D-02, 2.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940204 2 C s 45 -2.742092 10 C s + 6 -2.625781 1 C s 30 -2.183170 6 C s + 11 -1.624343 2 C s 41 0.973119 10 C s + 2 0.935932 1 C s 7 -0.602014 1 C px + 31 0.570781 6 C px 52 0.500506 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035156D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.104166 1 C s 45 -3.984472 10 C s + 17 2.204527 2 C py 16 1.609855 2 C px + 2 -1.511899 1 C s 41 1.472107 10 C s + 18 -0.961269 2 C pz 32 -0.870413 6 C py + 7 0.760663 1 C px 47 0.710119 10 C py + + + center of mass + -------------- + x = 0.16314987 y = -0.23732169 z = 0.08752133 + + moments of inertia (a.u.) + ------------------ + 215.522348280576 -22.392636928758 -23.607997383612 + -22.392636928758 251.259713948537 78.826758905198 + -23.607997383612 78.826758905198 341.590388885974 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158543 -2.112712 -2.112712 4.066881 + 1 0 1 0 0.063954 3.555360 3.555360 -7.046767 + 1 0 0 1 -0.105590 -1.096801 -1.096801 2.088012 + + 2 2 0 0 -19.101836 -71.062369 -71.062369 123.022903 + 2 1 1 0 0.268757 -6.885334 -6.885334 14.039425 + 2 1 0 1 0.170290 -7.151564 -7.151564 14.473418 + 2 0 2 0 -19.387188 -60.966198 -60.966198 102.545208 + 2 0 1 1 -0.796760 24.716112 24.716112 -50.228984 + 2 0 0 2 -20.414724 -31.962788 -31.962788 43.510852 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.248828 -1.561810 0.361547 -0.000035 0.000313 0.000237 + 2 C 0.319729 -0.308751 0.203168 -0.000744 0.000101 0.000639 + 3 H -2.920541 -2.008545 -1.549708 0.000961 0.000754 0.000307 + 4 H -3.642232 -0.282248 1.213584 -0.000371 0.000041 -0.000612 + 5 H -2.182401 -3.308267 1.463360 -0.000049 0.000214 -0.000301 + 6 C 2.413208 -1.314997 1.186796 -0.000518 0.000066 0.000655 + 7 H 2.416846 -3.109198 2.185449 0.001423 -0.001022 -0.000190 + 8 H 4.229586 -0.382815 0.978402 -0.000264 0.000157 -0.000848 + 9 H -0.172604 1.782926 -3.252992 0.000308 -0.000441 0.000390 + 10 C 0.363844 2.143578 -1.280774 -0.000303 -0.000272 0.000322 + 11 H -0.991829 3.512115 -0.513072 0.000413 0.000373 -0.000740 + 12 H 2.242344 3.001148 -1.261436 -0.000823 -0.000284 0.000141 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.37301024971924 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 122.3 + Time prior to 1st pass: 122.3 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3731328126 -2.76D+02 1.19D-05 2.70D-07 122.3 + d= 0,ls=0.0,diis 2 -156.3731328428 -3.03D-08 8.61D-06 1.58D-07 122.4 + + + Total DFT energy = -156.373132842837 + One electron energy = -444.612006746801 + Coulomb energy = 193.571255779565 + Exchange-Corr. energy = -24.589833766909 + Nuclear repulsion energy = 119.257451891308 + + Numeric. integr. density = 31.999994794094 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013008D+01 + MO Center= 1.7D-01, -1.7D-01, 9.9D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985523 2 C s 11 0.109947 2 C s + 15 -0.094831 2 C s 30 0.033001 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011298D+01 + MO Center= -8.0D-01, -2.8D-01, -5.3D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.838011 1 C s 40 -0.520629 10 C s + 2 0.096832 1 C s 6 -0.084546 1 C s + 41 -0.061318 10 C s 45 0.056524 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011241D+01 + MO Center= -1.9D-01, 5.9D-01, -4.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.837370 10 C s 1 0.519616 1 C s + 41 0.094338 10 C s 45 -0.075801 10 C s + 2 0.057386 1 C s 6 -0.043242 1 C s + 10 0.027109 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010174D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985085 6 C s 26 0.106422 6 C s + 30 -0.080884 6 C s 15 0.025136 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029634D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333045 2 C s 6 0.240401 1 C s + 45 0.239189 10 C s 30 0.198456 6 C s + 11 0.171717 2 C s 10 -0.162021 2 C s + 26 0.113260 6 C s 25 -0.102595 6 C s + 1 -0.099753 1 C s 40 -0.099908 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902447D-01 + MO Center= -4.8D-01, 7.5D-02, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.475180 1 C s 45 -0.448094 10 C s + 1 -0.155739 1 C s 2 0.147262 1 C s + 40 0.146776 10 C s 41 -0.138578 10 C s + 13 -0.106096 2 C py 23 0.095192 5 H s + 51 -0.091442 12 H s 19 0.087746 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786391D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416650 6 C s 45 -0.313540 10 C s + 6 -0.268823 1 C s 26 0.172889 6 C s + 25 -0.163955 6 C s 12 0.158602 2 C px + 40 0.102424 10 C s 41 -0.098390 10 C s + 34 0.095207 7 H s 36 0.094432 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207660D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463758 2 C s 30 -0.282881 6 C s + 6 -0.187654 1 C s 45 -0.184959 10 C s + 27 -0.177371 6 C px 3 0.140116 1 C px + 43 -0.140237 10 C py 11 0.138816 2 C s + 10 -0.134499 2 C s 34 -0.127289 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.515148D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.216747 6 C py 3 -0.174558 1 C px + 13 0.158969 2 C py 34 -0.146991 7 H s + 32 0.139991 6 C py 36 0.139864 8 H s + 27 0.137858 6 C px 12 0.121209 2 C px + 42 0.121511 10 C px 35 -0.118586 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.437638D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197373 1 C py 12 -0.187912 2 C px + 27 0.186990 6 C px 42 -0.186821 10 C px + 23 -0.153636 5 H s 51 -0.147540 12 H s + 8 0.141292 1 C py 46 -0.137315 10 C px + 30 0.124967 6 C s 16 -0.124216 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.299480D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.211619 1 C pz 44 0.211478 10 C pz + 9 0.155696 1 C pz 48 0.156193 10 C pz + 38 -0.139800 9 H s 19 -0.138789 3 H s + 21 0.135434 4 H s 14 0.134671 2 C pz + 49 0.134304 11 H s 4 0.128680 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.841685D-01 + MO Center= -7.3D-01, 2.6D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.239303 1 C pz 44 -0.235053 10 C pz + 9 0.191480 1 C pz 48 -0.187808 10 C pz + 38 0.166774 9 H s 19 -0.164115 3 H s + 21 0.158775 4 H s 49 -0.156027 11 H s + 39 0.151702 9 H s 20 -0.148977 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.691978D-01 + MO Center= 5.2D-02, -9.4D-02, 3.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245175 10 C px 4 0.196067 1 C py + 46 0.192928 10 C px 51 0.174546 12 H s + 23 -0.173390 5 H s 24 -0.164006 5 H s + 52 0.164679 12 H s 8 0.154636 1 C py + 28 -0.153872 6 C py 5 -0.129584 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.650581D-01 + MO Center= -8.0D-02, -2.3D-02, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.228897 2 C px 27 -0.205758 6 C px + 3 -0.203585 1 C px 42 -0.180591 10 C px + 7 -0.157179 1 C px 46 -0.154651 10 C px + 16 0.143986 2 C px 50 0.115325 11 H s + 31 -0.113157 6 C px 22 0.110957 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.342687D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227409 2 C py 43 -0.219171 10 C py + 3 -0.203782 1 C px 47 -0.171237 10 C py + 12 0.157369 2 C px 7 -0.156165 1 C px + 17 0.156708 2 C py 35 0.153557 7 H s + 37 -0.153919 8 H s 4 -0.151163 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416200D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325840 6 C pz 29 0.300494 6 C pz + 18 0.267036 2 C pz 14 0.262794 2 C pz + 32 0.185069 6 C py 28 0.171349 6 C py + 13 0.155808 2 C py 17 0.154825 2 C py + 20 0.126524 3 H s 39 0.126986 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.555444D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.549390 6 C pz 18 0.522489 2 C pz + 14 0.319214 2 C pz 32 -0.314076 6 C py + 17 0.311489 2 C py 29 -0.293953 6 C pz + 39 0.276369 9 H s 20 0.273453 3 H s + 22 -0.249860 4 H s 50 -0.243115 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199837D-01 + MO Center= -1.9D-01, 2.8D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244395 1 C s 45 1.231868 10 C s + 52 -0.695343 12 H s 24 -0.681450 5 H s + 30 0.660483 6 C s 22 -0.635339 4 H s + 20 -0.626131 3 H s 50 -0.627961 11 H s + 39 -0.617164 9 H s 37 -0.537451 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580677D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.824863 12 H s 46 -0.807650 10 C px + 24 0.745556 5 H s 50 -0.685350 11 H s + 39 -0.666447 9 H s 22 -0.652396 4 H s + 20 -0.606993 3 H s 37 0.536529 8 H s + 8 0.508024 1 C py 7 -0.445133 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.662317D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.012403 7 H s 37 -0.898224 8 H s + 32 0.661609 6 C py 24 0.573880 5 H s + 6 0.552184 1 C s 45 -0.551580 10 C s + 8 0.528618 1 C py 52 -0.429208 12 H s + 20 -0.414797 3 H s 22 -0.416549 4 H s + + Vector 21 Occ=0.000000D+00 E= 1.834052D-01 + MO Center= -5.9D-01, 1.2D-01, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.669904 1 C s 45 -1.601338 10 C s + 24 -0.863360 5 H s 39 0.774140 9 H s + 52 0.777974 12 H s 20 -0.768529 3 H s + 22 -0.738189 4 H s 50 0.728075 11 H s + 7 -0.306263 1 C px 47 -0.299730 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.934748D-01 + MO Center= 8.5D-01, -5.1D-01, 2.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.674778 6 C s 35 -1.007835 7 H s + 37 -0.982809 8 H s 45 -0.825073 10 C s + 52 0.667975 12 H s 6 -0.662894 1 C s + 24 0.645421 5 H s 39 0.538366 9 H s + 20 0.406341 3 H s 8 0.370830 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.981601D-01 + MO Center= -5.9D-01, 1.1D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.910446 4 H s 20 0.896650 3 H s + 50 -0.858622 11 H s 9 0.853861 1 C pz + 30 -0.771923 6 C s 39 0.750908 9 H s + 48 0.728703 10 C pz 35 0.482776 7 H s + 47 0.438974 10 C py 8 0.407237 1 C py + + Vector 24 Occ=0.000000D+00 E= 2.041605D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.034566 11 H s 39 -1.021871 9 H s + 20 0.964241 3 H s 22 -0.944773 4 H s + 48 -0.813192 10 C pz 9 0.767825 1 C pz + 47 -0.520667 10 C py 8 0.449342 1 C py + 44 -0.209617 10 C pz 5 0.200174 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.353887D-01 + MO Center= 2.6D-01, -1.2D-01, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.077028 12 H s 24 1.029662 5 H s + 46 0.880120 10 C px 37 0.764144 8 H s + 35 -0.716382 7 H s 8 0.601886 1 C py + 22 -0.536490 4 H s 7 -0.517099 1 C px + 50 0.507107 11 H s 32 -0.482016 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.491683D-01 + MO Center= -2.4D-01, 7.0D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.847074 2 C s 6 -1.122652 1 C s + 45 -1.058652 10 C s 47 0.927535 10 C py + 7 -0.920940 1 C px 30 -0.687714 6 C s + 16 -0.601152 2 C px 8 -0.592544 1 C py + 48 -0.514235 10 C pz 18 -0.310999 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449203D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.806208 2 C py 7 1.302759 1 C px + 16 1.267722 2 C px 32 -1.146023 6 C py + 6 1.123834 1 C s 37 1.113741 8 H s + 45 -1.115954 10 C s 47 1.113621 10 C py + 35 -1.092464 7 H s 18 -0.799671 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.361269D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857479 6 C s 16 -2.559960 2 C px + 31 -2.386131 6 C px 15 -2.328744 2 C s + 18 -1.232368 2 C pz 17 1.202096 2 C py + 32 1.156643 6 C py 33 -1.138451 6 C pz + 8 -0.845045 1 C py 46 0.813138 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.488426D-01 + MO Center= -3.7D-01, 8.7D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623929 10 C px 8 0.575706 1 C py + 42 0.470224 10 C px 4 -0.449902 1 C py + 9 -0.365478 1 C pz 23 0.366336 5 H s + 51 0.358385 12 H s 27 -0.299413 6 C px + 5 0.270237 1 C pz 47 -0.264854 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.919932D-01 + MO Center= -9.8D-02, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.939242 1 C px 32 -0.607144 6 C py + 3 -0.601208 1 C px 47 0.585053 10 C py + 31 -0.416731 6 C px 46 -0.414718 10 C px + 48 -0.414204 10 C pz 43 -0.387668 10 C py + 16 0.368025 2 C px 17 0.336552 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017628D-01 + MO Center= 3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.566131 6 C pz 9 0.534055 1 C pz + 33 0.486000 6 C pz 14 -0.455977 2 C pz + 47 0.457014 10 C py 48 0.405804 10 C pz + 13 -0.289632 2 C py 5 -0.267875 1 C pz + 32 0.265922 6 C py 28 -0.259928 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.103972D-01 + MO Center= -8.2D-03, 1.4D-01, -9.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.844355 2 C px 47 -0.841523 10 C py + 15 -0.716660 2 C s 7 0.679848 1 C px + 8 0.595819 1 C py 48 0.586239 10 C pz + 43 0.549773 10 C py 3 -0.509333 1 C px + 30 -0.501012 6 C s 18 0.468042 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678598D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883187 1 C pz 48 -0.880936 10 C pz + 8 0.535866 1 C py 44 0.520703 10 C pz + 5 -0.515243 1 C pz 47 -0.511553 10 C py + 19 0.330153 3 H s 38 -0.329167 9 H s + 4 -0.317863 1 C py 21 -0.316784 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127889D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830869 6 C pz 29 -0.723315 6 C pz + 32 0.495684 6 C py 18 -0.450672 2 C pz + 28 -0.433415 6 C py 14 0.403346 2 C pz + 17 -0.327374 2 C py 13 0.254305 2 C py + 38 -0.249842 9 H s 19 -0.243737 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.418921D-01 + MO Center= 3.2D-02, -1.4D-01, 4.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.039437 2 C py 47 0.805826 10 C py + 7 0.673355 1 C px 13 -0.637590 2 C py + 16 0.637937 2 C px 8 0.491046 1 C py + 48 -0.475278 10 C pz 18 -0.456774 2 C pz + 23 0.390381 5 H s 34 0.375185 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.494403D-01 + MO Center= 1.2D+00, -6.7D-01, 6.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675820 8 H s 31 0.661859 6 C px + 34 -0.578876 7 H s 30 0.507783 6 C s + 7 0.505232 1 C px 12 -0.481176 2 C px + 27 -0.471382 6 C px 46 0.336129 10 C px + 33 0.310326 6 C pz 32 -0.266172 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.002094D-01 + MO Center= -9.9D-02, -1.8D-03, -3.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732021 2 C px 30 -1.434905 6 C s + 18 1.145260 2 C pz 46 -1.089894 10 C px + 9 -0.828247 1 C pz 6 0.802145 1 C s + 45 0.778846 10 C s 8 0.725590 1 C py + 17 -0.660620 2 C py 24 0.593028 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305871D-01 + MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.165067 10 C pz 9 1.086932 1 C pz + 18 -1.048727 2 C pz 8 0.905249 1 C py + 17 -0.870174 2 C py 47 0.743910 10 C py + 16 0.643569 2 C px 50 -0.618863 11 H s + 22 -0.611636 4 H s 46 -0.531532 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.726451D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959126 2 C px 30 -0.771054 6 C s + 18 0.509639 2 C pz 38 0.496849 9 H s + 19 0.492130 3 H s 46 -0.493907 10 C px + 21 0.487215 4 H s 49 0.487986 11 H s + 17 -0.468799 2 C py 8 0.462957 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938269D-01 + MO Center= 1.2D-01, -1.3D-01, 3.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.322777 10 C px 17 -1.051906 2 C py + 8 0.926266 1 C py 52 -0.775855 12 H s + 24 0.770760 5 H s 16 -0.760995 2 C px + 9 -0.719706 1 C pz 6 -0.711001 1 C s + 35 0.704712 7 H s 37 -0.701360 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043558D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697177 3 H s 18 0.683245 2 C pz + 39 0.640450 9 H s 50 -0.636280 11 H s + 22 -0.603800 4 H s 19 -0.581703 3 H s + 38 -0.567548 9 H s 21 0.552038 4 H s + 49 0.550235 11 H s 14 -0.384164 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052934D+00 + MO Center= 9.1D-01, -5.4D-01, 4.8D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.455725 6 C py 35 1.312222 7 H s + 37 -1.289420 8 H s 31 0.949171 6 C px + 46 -0.767073 10 C px 28 -0.725019 6 C py + 33 -0.619817 6 C pz 8 -0.565161 1 C py + 24 -0.510217 5 H s 22 0.500703 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077535D+00 + MO Center= -9.7D-01, 3.7D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.996984 9 H s 20 0.991733 3 H s + 50 0.931194 11 H s 22 -0.918254 4 H s + 38 0.617137 9 H s 19 -0.603206 3 H s + 9 0.590475 1 C pz 48 -0.571427 10 C pz + 49 -0.559873 11 H s 21 0.550610 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086587D+00 + MO Center= -1.1D-01, -1.2D-01, 4.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.795135 5 H s 51 -0.743618 12 H s + 24 -0.611531 5 H s 32 -0.580397 6 C py + 52 0.548458 12 H s 17 -0.502584 2 C py + 46 0.442059 10 C px 31 -0.432164 6 C px + 16 -0.401878 2 C px 7 -0.386440 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110400D+00 + MO Center= 3.3D-01, -1.8D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.937741 5 H s 52 0.940593 12 H s + 51 -0.780239 12 H s 23 -0.740414 5 H s + 31 0.670250 6 C px 37 -0.649240 8 H s + 35 -0.605927 7 H s 27 -0.413966 6 C px + 30 0.391985 6 C s 6 -0.343362 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145486D+00 + MO Center= -6.6D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.851996 12 H s 8 0.800997 1 C py + 24 0.776505 5 H s 47 0.757681 10 C py + 46 0.635011 10 C px 45 0.570065 10 C s + 6 -0.544505 1 C s 21 -0.491825 4 H s + 49 0.490827 11 H s 19 -0.488103 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.167271D+00 + MO Center= 2.5D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738253 2 C px 30 -1.655726 6 C s + 31 1.393454 6 C px 17 -1.336212 2 C py + 18 1.336931 2 C pz 35 -0.725183 7 H s + 37 -0.723300 8 H s 15 0.715649 2 C s + 45 0.686235 10 C s 6 0.681307 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423534D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288315 6 C s 26 -1.248476 6 C s + 11 -0.930999 2 C s 15 0.905010 2 C s + 16 -0.797635 2 C px 37 -0.613119 8 H s + 35 -0.599798 7 H s 2 -0.540837 1 C s + 41 -0.543109 10 C s 45 0.522483 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513350D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.094985 2 C py 16 2.185721 2 C px + 32 -2.193290 6 C py 31 -1.448270 6 C px + 45 -1.412137 10 C s 6 1.351833 1 C s + 18 -1.355779 2 C pz 33 0.977552 6 C pz + 7 0.865326 1 C px 35 -0.755855 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742384D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.731357 6 C s 6 -1.939684 1 C s + 45 -1.866773 10 C s 15 -1.796020 2 C s + 16 -1.704254 2 C px 26 -1.312355 6 C s + 41 0.954207 10 C s 2 0.930414 1 C s + 31 -0.928362 6 C px 18 -0.753431 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912079D+00 + MO Center= 4.2D-02, -8.7D-02, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938709 2 C s 45 -2.728211 10 C s + 6 -2.646183 1 C s 30 -2.179040 6 C s + 11 -1.622811 2 C s 41 0.969641 10 C s + 2 0.944027 1 C s 7 -0.605319 1 C px + 31 0.572915 6 C px 52 0.500913 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034676D+00 + MO Center= -5.2D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.093373 1 C s 45 -4.008103 10 C s + 17 2.222858 2 C py 16 1.604801 2 C px + 2 -1.505444 1 C s 41 1.477262 10 C s + 18 -0.972568 2 C pz 32 -0.870635 6 C py + 7 0.759931 1 C px 47 0.716439 10 C py + + + center of mass + -------------- + x = 0.16482695 y = -0.23916200 z = 0.08369062 + + moments of inertia (a.u.) + ------------------ + 216.012460029001 -22.635262271269 -23.759652068443 + -22.635262271269 251.070042838074 78.986669819036 + -23.759652068443 78.986669819036 341.404751557843 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159814 -2.135128 -2.135128 4.110443 + 1 0 1 0 0.068526 3.582498 3.582498 -7.096469 + 1 0 0 1 -0.097064 -1.051419 -1.051419 2.005775 + + 2 2 0 0 -19.107541 -70.931866 -70.931866 122.756191 + 2 1 1 0 0.283451 -6.955314 -6.955314 14.194078 + 2 1 0 1 0.184450 -7.196775 -7.196775 14.577999 + 2 0 2 0 -19.400366 -61.055188 -61.055188 102.710011 + 2 0 1 1 -0.800203 24.760142 24.760142 -50.320488 + 2 0 0 2 -20.396352 -32.039011 -32.039011 43.681669 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.244425 -1.567159 0.358015 0.000083 0.000272 0.000138 + 2 C 0.323809 -0.313600 0.188133 -0.000636 0.000087 0.000379 + 3 H -2.943401 -1.998979 -1.547042 0.000666 0.000547 0.000264 + 4 H -3.624373 -0.293893 1.241136 -0.000210 0.000022 -0.000454 + 5 H -2.166229 -3.322175 1.445822 -0.000040 0.000191 -0.000247 + 6 C 2.411951 -1.314509 1.187799 -0.000425 0.000062 0.000402 + 7 H 2.400122 -3.100585 2.199803 0.001050 -0.000700 -0.000082 + 8 H 4.231019 -0.384214 0.996808 -0.000186 0.000108 -0.000565 + 9 H -0.213532 1.806141 -3.249717 0.000255 -0.000313 0.000229 + 10 C 0.365035 2.144370 -1.285363 -0.000220 -0.000271 0.000301 + 11 H -0.963124 3.517719 -0.477865 0.000341 0.000234 -0.000475 + 12 H 2.251735 2.984900 -1.294675 -0.000680 -0.000238 0.000111 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.37313284283675 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 122.7 + Time prior to 1st pass: 122.7 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3732132595 -2.76D+02 7.69D-06 1.16D-07 122.7 + d= 0,ls=0.0,diis 2 -156.3732132730 -1.35D-08 5.56D-06 6.15D-08 122.8 + + + Total DFT energy = -156.373213272963 + One electron energy = -444.577811032052 + Coulomb energy = 193.554189800092 + Exchange-Corr. energy = -24.589403517964 + Nuclear repulsion energy = 119.239811476961 + + Numeric. integr. density = 31.999995398825 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013008D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985520 2 C s 11 0.109943 2 C s + 15 -0.094828 2 C s 30 0.033060 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011303D+01 + MO Center= -6.6D-01, -8.6D-02, -1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.777230 1 C s 40 -0.607709 10 C s + 2 0.090066 1 C s 6 -0.079293 1 C s + 41 -0.071095 10 C s 45 0.064314 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011251D+01 + MO Center= -3.3D-01, 3.9D-01, -3.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.776492 10 C s 1 0.606773 1 C s + 41 0.087206 10 C s 45 -0.069390 10 C s + 2 0.067476 1 C s 6 -0.052023 1 C s + 10 0.027813 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010168D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985090 6 C s 26 0.106427 6 C s + 30 -0.080902 6 C s 15 0.025145 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.028660D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333121 2 C s 6 0.239973 1 C s + 45 0.239256 10 C s 30 0.198758 6 C s + 11 0.171766 2 C s 10 -0.162045 2 C s + 26 0.113539 6 C s 25 -0.102845 6 C s + 1 -0.099670 1 C s 40 -0.099731 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902636D-01 + MO Center= -4.6D-01, 9.9D-02, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.469023 1 C s 45 -0.454581 10 C s + 1 -0.153741 1 C s 40 0.148965 10 C s + 2 0.145361 1 C s 41 -0.140735 10 C s + 13 -0.108039 2 C py 23 0.094320 5 H s + 51 -0.092346 12 H s 19 0.086323 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.785385D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416813 6 C s 45 -0.303881 10 C s + 6 -0.280020 1 C s 26 0.172858 6 C s + 25 -0.163944 6 C s 12 0.159945 2 C px + 40 0.099326 10 C s 34 0.095107 7 H s + 41 -0.095492 10 C s 36 0.094694 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207608D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463840 2 C s 30 -0.283076 6 C s + 6 -0.186873 1 C s 45 -0.185360 10 C s + 27 -0.176778 6 C px 43 -0.140411 10 C py + 3 0.139675 1 C px 11 0.138857 2 C s + 10 -0.134532 2 C s 34 -0.126917 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.516474D-01 + MO Center= 4.4D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.214446 6 C py 3 -0.174082 1 C px + 13 0.160650 2 C py 34 -0.145365 7 H s + 27 0.142873 6 C px 36 0.141773 8 H s + 32 0.138549 6 C py 12 0.117342 2 C px + 35 -0.117437 7 H s 42 0.117829 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.435706D-01 + MO Center= 1.7D-01, -1.8D-01, 9.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196456 1 C py 12 -0.190962 2 C px + 42 -0.190575 10 C px 27 0.183746 6 C px + 23 -0.152220 5 H s 51 -0.148982 12 H s + 8 0.140608 1 C py 46 -0.140058 10 C px + 16 -0.126271 2 C px 30 0.124832 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.298065D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.212482 1 C pz 44 0.212194 10 C pz + 9 0.156510 1 C pz 48 0.156672 10 C pz + 19 -0.137831 3 H s 38 -0.138508 9 H s + 21 0.136459 4 H s 14 0.134994 2 C pz + 49 0.135609 11 H s 4 0.127625 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.842221D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.238048 1 C pz 44 -0.236156 10 C pz + 9 0.190524 1 C pz 48 -0.188854 10 C pz + 38 0.164442 9 H s 19 -0.162480 3 H s + 21 0.160520 4 H s 49 -0.158697 11 H s + 39 0.149570 9 H s 20 -0.147548 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.691570D-01 + MO Center= 5.3D-02, -1.0D-01, 2.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244815 10 C px 4 0.195549 1 C py + 46 0.192706 10 C px 23 -0.173801 5 H s + 51 0.174608 12 H s 24 -0.164396 5 H s + 52 0.164927 12 H s 8 0.154243 1 C py + 28 -0.154303 6 C py 5 -0.131347 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.648725D-01 + MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.227854 2 C px 3 -0.203897 1 C px + 27 -0.204825 6 C px 42 -0.179399 10 C px + 7 -0.157686 1 C px 46 -0.153680 10 C px + 16 0.143335 2 C px 31 -0.112698 6 C px + 50 0.112575 11 H s 14 0.111604 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.344149D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227196 2 C py 43 -0.220421 10 C py + 3 -0.204752 1 C px 47 -0.172276 10 C py + 12 0.157953 2 C px 7 -0.156832 1 C px + 17 0.156716 2 C py 35 0.153561 7 H s + 37 -0.153760 8 H s 4 -0.149863 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416694D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323373 6 C pz 29 0.298412 6 C pz + 18 0.265585 2 C pz 14 0.262629 2 C pz + 32 0.187805 6 C py 28 0.173646 6 C py + 13 0.155888 2 C py 17 0.155975 2 C py + 20 0.125790 3 H s 39 0.126187 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.562728D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.546389 6 C pz 18 0.523226 2 C pz + 14 0.318590 2 C pz 32 -0.318210 6 C py + 17 0.311262 2 C py 29 -0.292808 6 C pz + 39 0.268598 9 H s 20 0.266246 3 H s + 22 -0.255671 4 H s 50 -0.251400 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199986D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240962 1 C s 45 1.234341 10 C s + 52 -0.695844 12 H s 24 -0.688262 5 H s + 30 0.661486 6 C s 22 -0.628177 4 H s + 20 -0.624384 3 H s 50 -0.624786 11 H s + 39 -0.618988 9 H s 37 -0.532238 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580546D-01 + MO Center= -2.1D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.806170 12 H s 46 -0.798015 10 C px + 24 0.762366 5 H s 50 -0.672093 11 H s + 39 -0.667613 9 H s 22 -0.656355 4 H s + 20 -0.630737 3 H s 8 0.523502 1 C py + 37 0.499501 8 H s 7 -0.444900 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.660906D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.987393 7 H s 37 -0.925706 8 H s + 32 0.651675 6 C py 6 0.547189 1 C s + 24 0.548196 5 H s 45 -0.546647 10 C s + 8 0.513602 1 C py 52 -0.467782 12 H s + 31 0.418239 6 C px 46 0.407457 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.831981D-01 + MO Center= -5.8D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.655983 1 C s 45 -1.619282 10 C s + 24 -0.839993 5 H s 52 0.795085 12 H s + 39 0.767818 9 H s 20 -0.759866 3 H s + 22 -0.751044 4 H s 50 0.739713 11 H s + 7 -0.310948 1 C px 47 -0.307724 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.941776D-01 + MO Center= 1.0D+00, -6.0D-01, 4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.790343 6 C s 35 -1.068940 7 H s + 37 -1.049268 8 H s 45 -0.836125 10 C s + 6 -0.747278 1 C s 52 0.703412 12 H s + 24 0.691547 5 H s 39 0.366561 9 H s + 16 -0.336302 2 C px 18 -0.301970 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.977724D-01 + MO Center= -7.6D-01, 2.4D-01, -2.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.941631 4 H s 20 0.922663 3 H s + 50 -0.914426 11 H s 9 0.857280 1 C pz + 39 0.856185 9 H s 48 0.792716 10 C pz + 47 0.474241 10 C py 30 -0.461302 6 C s + 8 0.450153 1 C py 18 -0.422754 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.039049D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.014730 11 H s 39 -1.005953 9 H s + 20 0.980616 3 H s 22 -0.967712 4 H s + 48 -0.804474 10 C pz 9 0.784722 1 C pz + 47 -0.499850 10 C py 8 0.462518 1 C py + 44 -0.207837 10 C pz 5 0.204197 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354462D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.065929 12 H s 24 1.040129 5 H s + 46 0.878324 10 C px 37 0.757982 8 H s + 35 -0.731656 7 H s 8 0.589740 1 C py + 7 -0.535571 1 C px 22 -0.515800 4 H s + 50 0.497009 11 H s 32 -0.486492 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.489458D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.844666 2 C s 6 -1.104067 1 C s + 45 -1.068612 10 C s 47 0.933876 10 C py + 7 -0.906089 1 C px 30 -0.693213 6 C s + 8 -0.602716 1 C py 16 -0.594488 2 C px + 48 -0.517571 10 C pz 18 -0.301498 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449142D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.809502 2 C py 7 1.303887 1 C px + 16 1.267556 2 C px 32 -1.143460 6 C py + 6 1.124391 1 C s 45 -1.119636 10 C s + 37 1.109729 8 H s 47 1.112408 10 C py + 35 -1.098309 7 H s 18 -0.801129 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363805D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853815 6 C s 16 -2.544405 2 C px + 31 -2.379355 6 C px 15 -2.333114 2 C s + 18 -1.247777 2 C pz 17 1.203482 2 C py + 33 -1.162556 6 C pz 32 1.144223 6 C py + 8 -0.839001 1 C py 46 0.812352 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486305D-01 + MO Center= -3.8D-01, 9.1D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629768 10 C px 8 0.580117 1 C py + 42 0.472108 10 C px 4 -0.453581 1 C py + 23 0.364031 5 H s 9 -0.361379 1 C pz + 51 0.359877 12 H s 27 -0.292959 6 C px + 5 0.269370 1 C pz 15 -0.265089 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923143D-01 + MO Center= -5.4D-02, -1.6D-01, 2.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.911906 1 C px 47 0.622839 10 C py + 32 -0.606524 6 C py 3 -0.578692 1 C px + 48 -0.437496 10 C pz 31 -0.422188 6 C px + 43 -0.412330 10 C py 46 -0.398399 10 C px + 17 0.362595 2 C py 16 0.324857 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.018873D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.549966 6 C pz 9 0.517859 1 C pz + 33 0.483514 6 C pz 14 -0.468733 2 C pz + 48 0.461792 10 C pz 47 0.368660 10 C py + 28 -0.293113 6 C py 13 -0.288837 2 C py + 32 0.286059 6 C py 5 -0.267224 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.102523D-01 + MO Center= -6.5D-02, 6.7D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.877410 2 C px 47 -0.855199 10 C py + 7 0.738197 1 C px 15 -0.722327 2 C s + 8 0.582426 1 C py 43 0.553879 10 C py + 3 -0.546735 1 C px 48 0.529628 10 C pz + 30 -0.514647 6 C s 18 0.463163 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680312D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884256 1 C pz 48 -0.882292 10 C pz + 8 0.529818 1 C py 5 -0.515888 1 C pz + 44 0.518092 10 C pz 47 -0.517460 10 C py + 19 0.325263 3 H s 38 -0.325379 9 H s + 21 -0.319681 4 H s 49 0.313573 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.129241D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833326 6 C pz 29 -0.724814 6 C pz + 32 0.496246 6 C py 18 -0.477154 2 C pz + 28 -0.432404 6 C py 14 0.412277 2 C pz + 17 -0.311688 2 C py 13 0.251635 2 C py + 38 -0.246680 9 H s 19 -0.243102 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.423193D-01 + MO Center= -2.0D-02, -9.8D-02, 5.2D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043843 2 C py 47 0.808026 10 C py + 7 0.712069 1 C px 16 0.679734 2 C px + 13 -0.627389 2 C py 8 0.502067 1 C py + 48 -0.464133 10 C pz 18 -0.460587 2 C pz + 23 0.396095 5 H s 51 -0.385775 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.489985D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671312 8 H s 31 0.666442 6 C px + 34 -0.612846 7 H s 30 0.520216 6 C s + 27 -0.473517 6 C px 12 -0.444542 2 C px + 7 0.438242 1 C px 33 0.320464 6 C pz + 46 0.321978 10 C px 32 -0.289523 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008790D-01 + MO Center= -1.1D-01, -1.5D-02, -4.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.782148 2 C px 30 -1.463026 6 C s + 46 -1.142582 10 C px 18 1.027333 2 C pz + 6 0.805051 1 C s 8 0.793107 1 C py + 45 0.790765 10 C s 17 -0.764530 2 C py + 9 -0.732774 1 C pz 24 0.603366 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.302263D-01 + MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.211327 10 C pz 9 1.173361 1 C pz + 18 -1.155331 2 C pz 8 0.822970 1 C py + 17 -0.805159 2 C py 47 0.745891 10 C py + 50 -0.585125 11 H s 22 -0.581404 4 H s + 14 0.544233 2 C pz 39 0.515887 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.723024D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962557 2 C px 30 -0.769510 6 C s + 46 -0.502875 10 C px 18 0.496233 2 C pz + 38 0.494219 9 H s 19 0.491150 3 H s + 21 0.488803 4 H s 49 0.489422 11 H s + 17 -0.465864 2 C py 8 0.456927 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939450D-01 + MO Center= 1.1D-01, -1.3D-01, 4.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324827 10 C px 17 -1.054399 2 C py + 8 0.933376 1 C py 24 0.772192 5 H s + 52 -0.774400 12 H s 16 -0.748346 2 C px + 6 -0.707683 1 C s 9 -0.710306 1 C pz + 35 0.700230 7 H s 37 -0.698643 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043815D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.677597 2 C pz 20 0.677170 3 H s + 50 -0.645389 11 H s 39 0.639527 9 H s + 22 -0.623873 4 H s 19 -0.574722 3 H s + 38 -0.566169 9 H s 21 0.559579 4 H s + 49 0.558337 11 H s 14 -0.382573 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053018D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453722 6 C py 35 1.314638 7 H s + 37 -1.302780 8 H s 31 0.977211 6 C px + 46 -0.763781 10 C px 28 -0.723698 6 C py + 33 -0.626236 6 C pz 8 -0.552548 1 C py + 24 -0.503881 5 H s 52 0.494097 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077203D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977397 3 H s 39 -0.979365 9 H s + 50 0.946987 11 H s 22 -0.939564 4 H s + 38 0.602211 9 H s 9 0.592196 1 C pz + 19 -0.594147 3 H s 48 -0.579640 10 C pz + 49 -0.572680 11 H s 21 0.568447 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086045D+00 + MO Center= -9.2D-02, -8.3D-02, 1.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.780143 5 H s 51 -0.754866 12 H s + 24 -0.592664 5 H s 32 -0.574739 6 C py + 52 0.561480 12 H s 17 -0.513298 2 C py + 46 0.441792 10 C px 31 -0.415050 6 C px + 16 -0.386218 2 C px 7 -0.375231 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110208D+00 + MO Center= 3.1D-01, -2.1D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942346 5 H s 52 0.940887 12 H s + 51 -0.771853 12 H s 23 -0.753785 5 H s + 31 0.657757 6 C px 37 -0.636824 8 H s + 35 -0.612520 7 H s 27 -0.409458 6 C px + 30 0.398304 6 C s 6 -0.327606 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144398D+00 + MO Center= -6.6D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.839885 12 H s 8 0.803679 1 C py + 24 0.796864 5 H s 47 0.741273 10 C py + 46 0.628197 10 C px 45 0.557991 10 C s + 6 -0.543182 1 C s 19 -0.485546 3 H s + 21 -0.485268 4 H s 49 0.485819 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167316D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736319 2 C px 30 -1.654071 6 C s + 31 1.393602 6 C px 18 1.352665 2 C pz + 17 -1.321233 2 C py 35 -0.728926 7 H s + 37 -0.728233 8 H s 15 0.717772 2 C s + 6 0.675500 1 C s 33 0.677998 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423263D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283588 6 C s 26 -1.248526 6 C s + 11 -0.930603 2 C s 15 0.905027 2 C s + 16 -0.785198 2 C px 37 -0.611208 8 H s + 35 -0.604008 7 H s 2 -0.541525 1 C s + 41 -0.542714 10 C s 45 0.519265 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514766D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.101362 2 C py 16 2.179161 2 C px + 32 -2.180354 6 C py 31 -1.478268 6 C px + 45 -1.397084 10 C s 6 1.365430 1 C s + 18 -1.364823 2 C pz 33 0.969006 6 C pz + 7 0.867547 1 C px 35 -0.744912 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742908D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.741562 6 C s 6 -1.915122 1 C s + 45 -1.876683 10 C s 15 -1.811223 2 C s + 16 -1.675360 2 C px 26 -1.314392 6 C s + 31 -0.952006 6 C px 41 0.946480 10 C s + 2 0.933394 1 C s 18 -0.785899 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912458D+00 + MO Center= 3.6D-02, -9.3D-02, 1.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.933056 2 C s 45 -2.713080 10 C s + 6 -2.669509 1 C s 30 -2.169942 6 C s + 11 -1.620858 2 C s 41 0.966418 10 C s + 2 0.952978 1 C s 7 -0.608964 1 C px + 31 0.573213 6 C px 52 0.499870 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033178D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.076799 1 C s 45 -4.030772 10 C s + 17 2.239258 2 C py 16 1.593013 2 C px + 2 -1.498089 1 C s 41 1.482908 10 C s + 18 -0.985278 2 C pz 32 -0.866888 6 C py + 7 0.757039 1 C px 47 0.721739 10 C py + + + center of mass + -------------- + x = 0.16577553 y = -0.23978389 z = 0.07995045 + + moments of inertia (a.u.) + ------------------ + 216.712172489791 -23.015984970962 -23.959288188014 + -23.015984970962 250.984804145165 79.268285009078 + -23.959288188014 79.268285009078 341.121183564564 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161024 -2.145612 -2.145612 4.130201 + 1 0 1 0 0.073083 3.591555 3.591555 -7.110028 + 1 0 0 1 -0.088886 -1.007386 -1.007386 1.925885 + + 2 2 0 0 -19.113107 -70.766825 -70.766825 122.420542 + 2 1 1 0 0.300041 -7.072677 -7.072677 14.445395 + 2 1 0 1 0.198840 -7.255536 -7.255536 14.709912 + 2 0 2 0 -19.413850 -61.138592 -61.138592 102.863335 + 2 0 1 1 -0.805723 24.841562 24.841562 -50.488847 + 2 0 0 2 -20.376685 -32.179432 -32.179432 43.982179 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.240475 -1.572424 0.354434 0.000168 0.000199 0.000056 + 2 C 0.327231 -0.316535 0.173100 -0.000412 0.000054 0.000159 + 3 H -2.966134 -1.991488 -1.543775 0.000348 0.000301 0.000189 + 4 H -3.607927 -0.306902 1.268124 -0.000083 -0.000018 -0.000250 + 5 H -2.149464 -3.335358 1.429172 -0.000053 0.000122 -0.000155 + 6 C 2.408729 -1.311715 1.191596 -0.000278 0.000047 0.000175 + 7 H 2.378025 -3.088927 2.217398 0.000609 -0.000329 -0.000027 + 8 H 4.231202 -0.384939 1.020049 -0.000126 0.000013 -0.000260 + 9 H -0.250359 1.829075 -3.248521 0.000152 -0.000113 0.000090 + 10 C 0.366474 2.146215 -1.292243 -0.000101 -0.000245 0.000247 + 11 H -0.936993 3.523204 -0.450011 0.000216 0.000101 -0.000273 + 12 H 2.260095 2.972057 -1.327867 -0.000440 -0.000131 0.000049 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 9 - neb: final energy -156.37107796278107 - neb: sum0,sum0_old= 3.8168685730329263E-002 5.0369061681855731E-002 1 T 0.10000000000000002 + neb: final energy -156.37321327296280 + neb: sum0a,sum0b,sum0,sum0_old= 5.1340820641480455E-004 4.3157601196602000E-004 4.3157601196602000E-004 5.1340820641480455E-004 1 T 0.10000000000000002 + neb: imax,Gmax= 134 9.2446110954987320E-003 + + neb: Path Energy # 2 + neb: ---------------------------- + neb: 1 -156.36598747812050 + neb: 2 -156.36941467337246 + neb: 3 -156.37137887411166 + neb: 4 -156.37234533228207 + neb: 5 -156.37265363090057 + neb: 6 -156.37284899759203 + neb: 7 -156.37301024971924 + neb: 8 -156.37313284283675 + neb: 9 -156.37321327296280 + neb: 10 -156.37324210601236 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * * + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 12 +energy= -156.365987 +C -1.196454 -0.819891 0.188496 +C 0.159415 -0.148215 0.143678 +H -1.535961 -1.108139 -0.819209 +H -1.952773 -0.140405 0.597525 +H -1.154383 -1.718872 0.803747 +C 1.279547 -0.697498 0.596071 +H 1.263918 -1.621257 1.151172 +H 2.229169 -0.186928 0.476989 +H 0.032117 0.723645 -1.643164 +C 0.197882 1.130242 -0.637214 +H -0.546717 1.853230 -0.264074 +H 1.179367 1.612240 -0.610464 + 12 +energy= -156.369415 +C -1.196336 -0.820073 0.191500 +C 0.160793 -0.149599 0.144493 +H -1.530174 -1.101357 -0.819877 +H -1.954283 -0.139860 0.598712 +H -1.159598 -1.723137 0.802755 +C 1.280005 -0.695709 0.608804 +H 1.271767 -1.633065 1.145485 +H 2.231479 -0.189483 0.479118 +H 0.012623 0.778212 -1.666414 +C 0.198816 1.128411 -0.644509 +H -0.553540 1.846767 -0.288277 +H 1.178661 1.613026 -0.610622 + 12 +energy= -156.371379 +C -1.194778 -0.820275 0.194431 +C 0.162518 -0.151110 0.140443 +H -1.521015 -1.095681 -0.819578 +H -1.954480 -0.139845 0.599057 +H -1.165192 -1.725864 0.803643 +C 1.280251 -0.695112 0.616554 +H 1.282789 -1.642841 1.139280 +H 2.234250 -0.194779 0.482513 +H 0.002031 0.829809 -1.689984 +C 0.197887 1.129428 -0.653877 +H -0.562163 1.843499 -0.311627 +H 1.175223 1.617509 -0.609269 + 12 +energy= -156.372345 +C -1.194130 -0.820680 0.195695 +C 0.164133 -0.154282 0.134225 +H -1.513628 -1.085906 -0.821330 +H -1.952983 -0.139544 0.601692 +H -1.171942 -1.730325 0.800665 +C 1.278370 -0.697053 0.626166 +H 1.290516 -1.652582 1.139896 +H 2.235758 -0.202414 0.495841 +H -0.009922 0.883296 -1.710583 +C 0.196647 1.132681 -0.662294 +H -0.564457 1.845660 -0.321885 +H 1.174235 1.618334 -0.608993 + 12 +energy= -156.372654 +C -1.193836 -0.821907 0.194957 +C 0.165213 -0.157487 0.123588 +H -1.521455 -1.076210 -0.821583 +H -1.946143 -0.140643 0.613587 +H -1.169810 -1.736604 0.793104 +C 1.277544 -0.696304 0.627569 +H 1.291437 -1.653042 1.142390 +H 2.236561 -0.203015 0.501282 +H -0.040877 0.916467 -1.723069 +C 0.193023 1.133879 -0.672428 +H -0.556065 1.850256 -0.313224 +H 1.176072 1.609136 -0.629577 + 12 +energy= -156.372849 +C -1.192128 -0.824206 0.193177 +C 0.167094 -0.160696 0.115357 +H -1.533351 -1.069097 -0.821084 +H -1.936900 -0.144619 0.627803 +H -1.162795 -1.743772 0.783689 +C 1.277396 -0.696113 0.627708 +H 1.286293 -1.649663 1.148922 +H 2.237396 -0.202537 0.508871 +H -0.067807 0.931195 -1.723108 +C 0.192247 1.133966 -0.675540 +H -0.540812 1.854595 -0.292174 +H 1.181205 1.597966 -0.649147 + 12 +energy= -156.373010 +C -1.190028 -0.826474 0.191322 +C 0.169193 -0.163384 0.107512 +H -1.545483 -1.062876 -0.820070 +H -1.927385 -0.149359 0.642201 +H -1.154877 -1.750659 0.774376 +C 1.277014 -0.695866 0.628025 +H 1.278939 -1.645316 1.156489 +H 2.238199 -0.202577 0.517748 +H -0.091338 0.943483 -1.721408 +C 0.192538 1.134332 -0.677756 +H -0.524853 1.858530 -0.271506 +H 1.186597 1.588139 -0.667523 + 12 +energy= -156.373133 +C -1.187698 -0.829304 0.189453 +C 0.171352 -0.165950 0.099556 +H -1.557580 -1.057814 -0.818659 +H -1.917935 -0.155521 0.656781 +H -1.146318 -1.758019 0.765096 +C 1.276349 -0.695608 0.628556 +H 1.270089 -1.640758 1.164085 +H 2.238958 -0.203317 0.527488 +H -0.112996 0.955768 -1.719675 +C 0.193168 1.134751 -0.680184 +H -0.509663 1.861496 -0.252875 +H 1.191566 1.579540 -0.685112 + 12 +energy= -156.373213 +C -1.185608 -0.832090 0.187558 +C 0.173163 -0.167503 0.091600 +H -1.569610 -1.053849 -0.816930 +H -1.909232 -0.162405 0.671062 +H -1.137447 -1.764994 0.756285 +C 1.274644 -0.694129 0.630565 +H 1.258396 -1.634589 1.173396 +H 2.239055 -0.203701 0.539787 +H -0.132484 0.967905 -1.719042 +C 0.193930 1.135727 -0.683825 +H -0.495835 1.864399 -0.238135 +H 1.195990 1.572744 -0.702677 + 12 +energy= -156.373242 +C -1.183899 -0.834919 0.185815 +C 0.175167 -0.168368 0.083646 +H -1.582181 -1.050120 -0.815213 +H -1.900812 -0.169417 0.685943 +H -1.127794 -1.772186 0.747651 +C 1.272938 -0.692498 0.633088 +H 1.244520 -1.628545 1.182902 +H 2.239581 -0.204405 0.552860 +H -0.150214 0.978976 -1.719460 +C 0.195195 1.137546 -0.688628 +H -0.483048 1.867591 -0.226070 +H 1.200825 1.567373 -0.720233 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 2 -156.371753 -156.372654 -156.373242 -156.365987 0.00924 0.00109 0.00043 0.00030 123.4 + + + it,converged= 2 F + neb: iteration # 3 + neb: using fixed point + neb: ||,= 1.5615087395151319E-002 3.1200654309311449E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 123.7 + Time prior to 1st pass: 123.7 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3693686962 -2.76D+02 1.93D-05 8.11D-07 123.8 + d= 0,ls=0.0,diis 2 -156.3693688308 -1.35D-07 1.14D-05 1.41D-07 123.8 + d= 0,ls=0.0,diis 3 -156.3693688229 7.87D-09 6.64D-06 2.01D-07 123.8 + + + Total DFT energy = -156.369368822878 + One electron energy = -445.816342621482 + Coulomb energy = 194.184962293904 + Exchange-Corr. energy = -24.604483049571 + Nuclear repulsion energy = 119.866494554271 + + Numeric. integr. density = 31.999990683608 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012693D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985372 2 C s 11 0.110220 2 C s + 15 -0.096240 2 C s 30 0.033623 6 C s + 1 -0.026991 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011369D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981866 1 C s 2 0.112308 1 C s + 6 -0.095245 1 C s 40 -0.090897 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011077D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981832 10 C s 41 0.111999 10 C s + 45 -0.093621 10 C s 1 0.089571 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009881D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985162 6 C s 26 0.106597 6 C s + 30 -0.081682 6 C s 15 0.025675 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.068760D-01 + MO Center= 1.3D-01, -1.1D-01, 5.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332616 2 C s 45 0.247291 10 C s + 6 0.229381 1 C s 30 0.195017 6 C s + 11 0.171188 2 C s 10 -0.162521 2 C s + 26 0.112086 6 C s 40 -0.103507 10 C s + 41 0.102427 10 C s 25 -0.101458 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.911777D-01 + MO Center= -5.7D-01, -9.1D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508755 1 C s 45 -0.409244 10 C s + 1 -0.166257 1 C s 2 0.157123 1 C s + 40 0.133430 10 C s 41 -0.125272 10 C s + 23 0.101070 5 H s 12 -0.100402 2 C px + 13 -0.100625 2 C py 19 0.093852 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786711D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414875 6 C s 45 -0.352531 10 C s + 6 -0.214166 1 C s 26 0.172736 6 C s + 25 -0.164254 6 C s 12 0.152176 2 C px + 40 0.114871 10 C s 41 -0.109949 10 C s + 34 0.097724 7 H s 13 -0.097235 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.181811D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470275 2 C s 30 -0.279237 6 C s + 45 -0.198627 10 C s 6 -0.186419 1 C s + 27 -0.179384 6 C px 3 0.146613 1 C px + 43 -0.143175 10 C py 11 0.137728 2 C s + 10 -0.134249 2 C s 36 -0.125778 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.517828D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225320 6 C py 3 -0.165440 1 C px + 34 -0.158624 7 H s 32 0.142039 6 C py + 13 0.137941 2 C py 12 0.135278 2 C px + 36 0.133949 8 H s 35 -0.127131 7 H s + 43 -0.122286 10 C py 42 0.121082 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.442804D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.192797 6 C px 4 0.186975 1 C py + 42 -0.178930 10 C px 12 -0.177128 2 C px + 23 -0.150173 5 H s 51 -0.149732 12 H s + 30 0.138328 6 C s 43 -0.137371 10 C py + 8 0.133016 1 C py 46 -0.131538 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.361358D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.234334 10 C pz 38 -0.169406 9 H s + 48 0.168625 10 C pz 5 0.160443 1 C pz + 39 -0.150357 9 H s 4 0.144566 1 C py + 21 0.129035 4 H s 49 0.128479 11 H s + 43 0.126011 10 C py 9 0.117157 1 C pz + + Vector 12 Occ=2.000000D+00 E=-3.878627D-01 + MO Center= -8.5D-01, -1.0D-02, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.277771 1 C pz 9 0.221881 1 C pz + 19 -0.192583 3 H s 44 -0.189802 10 C pz + 20 -0.177845 3 H s 21 0.151455 4 H s + 48 -0.151892 10 C pz 38 0.148651 9 H s + 43 -0.148215 10 C py 49 -0.140881 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.702369D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209827 1 C py 23 -0.196434 5 H s + 27 -0.193839 6 C px 24 -0.183900 5 H s + 8 0.170691 1 C py 3 -0.166560 1 C px + 42 0.146029 10 C px 5 -0.143136 1 C pz + 36 -0.143038 8 H s 37 -0.142276 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.597598D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270504 10 C px 12 -0.231879 2 C px + 46 0.225567 10 C px 51 0.182696 12 H s + 52 0.181541 12 H s 3 0.178037 1 C px + 27 0.158105 6 C px 16 -0.143912 2 C px + 50 -0.144032 11 H s 7 0.136973 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.333475D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.253708 2 C py 43 -0.216862 10 C py + 17 0.175816 2 C py 3 -0.173461 1 C px + 44 0.170571 10 C pz 35 0.165530 7 H s + 47 -0.166322 10 C py 4 -0.158831 1 C py + 28 -0.153835 6 C py 34 0.149559 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407860D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329173 6 C pz 29 0.303036 6 C pz + 18 0.282269 2 C pz 14 0.273009 2 C pz + 32 0.184617 6 C py 28 0.173897 6 C py + 13 0.136440 2 C py 17 0.135691 2 C py + 39 0.133044 9 H s 20 0.127722 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.753486D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551352 6 C pz 18 0.537001 2 C pz + 20 0.340011 3 H s 14 0.326848 2 C pz + 32 -0.320061 6 C py 17 0.297529 2 C py + 29 -0.289984 6 C pz 39 0.291307 9 H s + 22 -0.212443 4 H s 50 -0.200366 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.182444D-01 + MO Center= -2.3D-01, 6.7D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.241092 1 C s 45 1.220913 10 C s + 22 -0.666864 4 H s 39 -0.653302 9 H s + 52 -0.646364 12 H s 50 -0.641776 11 H s + 24 -0.638352 5 H s 30 0.639164 6 C s + 20 -0.629780 3 H s 37 -0.534691 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.555271D-01 + MO Center= -3.5D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.863122 12 H s 46 -0.798999 10 C px + 24 0.779304 5 H s 50 -0.679060 11 H s + 39 -0.655438 9 H s 22 -0.596764 4 H s + 37 0.565483 8 H s 8 0.481091 1 C py + 20 -0.475652 3 H s 30 -0.442700 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.684745D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.029206 7 H s 37 -0.910428 8 H s + 24 0.705960 5 H s 32 0.680272 6 C py + 8 0.610608 1 C py 52 -0.469775 12 H s + 22 -0.410201 4 H s 50 0.400070 11 H s + 6 0.389351 1 C s 46 0.386159 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.834010D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.778589 1 C s 45 -1.544328 10 C s + 20 -0.847077 3 H s 22 -0.841065 4 H s + 39 0.791150 9 H s 24 -0.759153 5 H s + 50 0.710072 11 H s 52 0.699501 12 H s + 7 -0.303819 1 C px 47 -0.234261 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.902594D-01 + MO Center= 9.6D-02, -8.8D-02, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.115941 6 C s 39 0.886488 9 H s + 37 -0.731910 8 H s 20 0.677293 3 H s + 35 -0.665951 7 H s 50 -0.666037 11 H s + 22 -0.645056 4 H s 45 -0.609733 10 C s + 48 0.590409 10 C pz 8 0.518714 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.997530D-01 + MO Center= 2.0D-01, -2.1D-01, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.435101 6 C s 35 -0.881522 7 H s + 45 -0.785531 10 C s 37 -0.773073 8 H s + 22 0.731585 4 H s 9 -0.682766 1 C pz + 20 -0.656229 3 H s 52 0.630669 12 H s + 50 0.623526 11 H s 6 -0.528368 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.075978D-01 + MO Center= -8.2D-01, 3.0D-01, -5.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.062223 3 H s 39 -1.028578 9 H s + 50 1.004349 11 H s 22 -0.841026 4 H s + 9 0.834519 1 C pz 48 -0.806524 10 C pz + 47 -0.527346 10 C py 8 0.328890 1 C py + 45 -0.268326 10 C s 52 0.260494 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354249D-01 + MO Center= 2.1D-01, -1.8D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.065760 5 H s 52 -1.012144 12 H s + 35 -0.819647 7 H s 46 0.819493 10 C px + 37 0.689822 8 H s 8 0.679011 1 C py + 22 -0.608321 4 H s 45 0.577977 10 C s + 50 0.570042 11 H s 32 -0.479131 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.551758D-01 + MO Center= -2.5D-01, -3.6D-02, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.866721 2 C s 6 -1.108379 1 C s + 45 -1.080246 10 C s 7 -0.998623 1 C px + 47 0.975857 10 C py 30 -0.735055 6 C s + 16 -0.607307 2 C px 8 -0.533151 1 C py + 48 -0.374837 10 C pz 46 0.368051 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.452757D-01 + MO Center= 2.9D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.788044 2 C py 16 1.351360 2 C px + 7 1.275513 1 C px 32 -1.213605 6 C py + 45 -1.211397 10 C s 37 1.151819 8 H s + 47 1.138728 10 C py 6 1.122874 1 C s + 35 -1.096848 7 H s 18 -0.770083 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332069D-01 + MO Center= 1.1D+00, -5.9D-01, 5.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922473 6 C s 16 -2.591453 2 C px + 31 -2.434304 6 C px 15 -2.327347 2 C s + 17 1.274534 2 C py 32 1.168660 6 C py + 18 -1.152257 2 C pz 33 -0.984223 6 C pz + 8 -0.852721 1 C py 46 0.816358 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503229D-01 + MO Center= -4.0D-01, 9.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587313 10 C px 8 0.570493 1 C py + 42 0.460404 10 C px 4 -0.452628 1 C py + 9 -0.370292 1 C pz 23 0.365542 5 H s + 51 0.355140 12 H s 47 -0.347710 10 C py + 15 -0.307259 2 C s 27 -0.302165 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898395D-01 + MO Center= -3.7D-01, -5.6D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.071459 1 C px 3 -0.703635 1 C px + 16 0.635740 2 C px 32 -0.561745 6 C py + 46 -0.447353 10 C px 31 -0.410513 6 C px + 6 0.359434 1 C s 48 -0.351547 10 C pz + 27 0.320585 6 C px 15 -0.298306 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.050383D-01 + MO Center= 4.0D-01, -4.9D-02, 4.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.824475 10 C py 29 -0.604972 6 C pz + 9 0.571123 1 C pz 33 0.552755 6 C pz + 43 -0.448239 10 C py 14 -0.386363 2 C pz + 17 0.383497 2 C py 16 -0.320369 2 C px + 49 -0.283020 11 H s 5 -0.274214 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.176087D-01 + MO Center= 1.8D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.706032 2 C px 47 -0.699895 10 C py + 48 0.652268 10 C pz 8 0.610094 1 C py + 15 -0.576743 2 C s 43 0.504143 10 C py + 7 0.492162 1 C px 44 -0.481508 10 C pz + 30 -0.434963 6 C s 18 0.414503 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675505D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925661 10 C pz 9 -0.742748 1 C pz + 47 0.607094 10 C py 44 -0.583524 10 C pz + 8 -0.579170 1 C py 5 0.458215 1 C pz + 19 -0.342594 3 H s 38 0.341318 9 H s + 4 0.319116 1 C py 21 0.310253 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.155923D-01 + MO Center= 5.9D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.691338 6 C pz 29 -0.610793 6 C pz + 17 -0.570250 2 C py 32 0.537941 6 C py + 16 0.522515 2 C px 30 -0.498474 6 C s + 28 -0.477876 6 C py 48 -0.455986 10 C pz + 9 -0.322500 1 C pz 14 0.323715 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.427184D-01 + MO Center= 3.8D-01, -7.0D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.817094 2 C px 17 0.758206 2 C py + 13 -0.644297 2 C py 47 0.633249 10 C py + 30 -0.546869 6 C s 8 0.515599 1 C py + 34 0.474640 7 H s 48 -0.454882 10 C pz + 9 -0.394552 1 C pz 51 -0.377063 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522465D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.647671 1 C px 36 -0.645129 8 H s + 12 -0.587320 2 C px 31 0.492395 6 C px + 17 0.470413 2 C py 16 0.461273 2 C px + 30 0.460267 6 C s 34 -0.435664 7 H s + 27 -0.410974 6 C px 46 0.344888 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.819785D-01 + MO Center= -9.8D-02, -3.2D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.544968 2 C pz 9 -1.014813 1 C pz + 16 1.012588 2 C px 30 -0.953054 6 C s + 45 0.741571 10 C s 46 -0.705747 10 C px + 14 -0.629628 2 C pz 6 0.574390 1 C s + 17 -0.538094 2 C py 7 -0.486668 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.329492D-01 + MO Center= -1.8D-01, -2.7D-02, -8.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.196188 1 C py 16 1.179530 2 C px + 17 -1.098301 2 C py 48 0.995948 10 C pz + 30 -0.882346 6 C s 46 -0.826853 10 C px + 9 0.725094 1 C pz 47 0.715121 10 C py + 22 -0.710428 4 H s 50 -0.704377 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.761125D-01 + MO Center= -6.5D-01, 2.1D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.914456 2 C px 30 -0.810454 6 C s + 18 0.688560 2 C pz 20 -0.552643 3 H s + 9 -0.542012 1 C pz 19 0.533866 3 H s + 8 0.520896 1 C py 17 -0.496924 2 C py + 38 0.483718 9 H s 21 0.475000 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.934635D-01 + MO Center= 1.9D-01, 8.6D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.427354 10 C px 17 -1.018699 2 C py + 16 -0.927260 2 C px 52 -0.896602 12 H s + 6 -0.781610 1 C s 9 -0.771016 1 C pz + 8 0.765210 1 C py 24 0.704597 5 H s + 37 -0.696377 8 H s 42 -0.683583 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042172D+00 + MO Center= -6.1D-01, -3.6D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.828993 3 H s 18 0.697823 2 C pz + 19 -0.635825 3 H s 50 -0.532097 11 H s + 39 0.527104 9 H s 37 -0.520661 8 H s + 21 0.515872 4 H s 22 -0.484480 4 H s + 49 0.486697 11 H s 31 0.478388 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056041D+00 + MO Center= 6.5D-01, -4.6D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386404 6 C py 35 1.231322 7 H s + 37 -1.228684 8 H s 31 0.887607 6 C px + 46 -0.790676 10 C px 22 0.760976 4 H s + 28 -0.684370 6 C py 8 -0.596022 1 C py + 52 0.551604 12 H s 33 -0.545265 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.083980D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.130114 9 H s 20 -0.910678 3 H s + 50 -0.747995 11 H s 38 -0.741370 9 H s + 22 0.685039 4 H s 19 0.545595 3 H s + 48 0.489940 10 C pz 9 -0.454681 1 C pz + 49 0.435615 11 H s 44 -0.423870 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088118D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.817057 5 H s 24 -0.617578 5 H s + 32 -0.595986 6 C py 51 -0.575844 12 H s + 46 0.508437 10 C px 31 -0.494046 6 C px + 49 0.480941 11 H s 21 -0.471122 4 H s + 22 0.456123 4 H s 50 -0.427418 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115790D+00 + MO Center= 1.2D-01, -1.9D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.023790 5 H s 51 -0.752348 12 H s + 52 0.749915 12 H s 23 -0.717255 5 H s + 35 -0.618791 7 H s 30 0.546950 6 C s + 37 -0.525607 8 H s 6 -0.501466 1 C s + 31 0.497049 6 C px 16 -0.374526 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147137D+00 + MO Center= -1.3D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.026669 10 C py 52 -0.961363 12 H s + 17 0.695526 2 C py 6 -0.611395 1 C s + 16 -0.598012 2 C px 24 0.599793 5 H s + 46 0.594147 10 C px 50 -0.596584 11 H s + 31 -0.553085 6 C px 38 0.529501 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164173D+00 + MO Center= 3.0D-03, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.617188 2 C px 30 -1.586410 6 C s + 31 1.378413 6 C px 17 -1.286934 2 C py + 18 1.141387 2 C pz 45 0.858093 10 C s + 8 0.776407 1 C py 35 -0.723728 7 H s + 15 0.639290 2 C s 12 -0.635676 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.428990D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.333074 6 C s 26 -1.262144 6 C s + 11 -0.926821 2 C s 15 0.881566 2 C s + 16 -0.846651 2 C px 37 -0.627724 8 H s + 35 -0.600376 7 H s 2 -0.548995 1 C s + 45 0.544587 10 C s 41 -0.528692 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516606D+00 + MO Center= 6.6D-01, -4.5D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.088451 2 C py 32 -2.266161 6 C py + 16 2.241243 2 C px 45 -1.598960 10 C s + 31 -1.442386 6 C px 18 -1.343708 2 C pz + 6 1.305189 1 C s 33 1.040436 6 C pz + 7 0.824226 1 C px 35 -0.822012 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752795D+00 + MO Center= 4.3D-01, -2.5D-01, 1.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.628114 6 C s 6 -2.189862 1 C s + 16 -1.827606 2 C px 45 -1.767067 10 C s + 15 -1.646045 2 C s 26 -1.284112 6 C s + 2 0.983974 1 C s 41 0.971312 10 C s + 31 -0.831308 6 C px 32 0.731736 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904096D+00 + MO Center= 1.4D-01, -6.0D-03, 3.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.097283 2 C s 45 -2.933250 10 C s + 30 -2.381325 6 C s 6 -2.259898 1 C s + 11 -1.651086 2 C s 41 1.038206 10 C s + 2 0.788002 1 C s 31 0.643253 6 C px + 47 0.560918 10 C py 7 -0.548229 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044047D+00 + MO Center= -5.8D-01, 8.2D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.257974 1 C s 45 -3.847933 10 C s + 17 2.182087 2 C py 16 1.650463 2 C px + 2 -1.554738 1 C s 41 1.440200 10 C s + 18 -0.873794 2 C pz 7 0.796146 1 C px + 32 -0.795348 6 C py 47 0.760835 10 C py + + + center of mass + -------------- + x = 0.16245049 y = -0.23661181 z = 0.11027663 + + moments of inertia (a.u.) + ------------------ + 209.305371240615 -23.073186734605 -22.045471742482 + -23.073186734605 248.457948703316 74.740627043271 + -22.045471742482 74.740627043271 340.331620277495 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159562 -2.121334 -2.121334 4.083107 + 1 0 1 0 0.045923 3.598410 3.598410 -7.150897 + 1 0 0 1 -0.112737 -1.435792 -1.435792 2.758847 + + 2 2 0 0 -19.123466 -71.360440 -71.360440 123.597415 + 2 1 1 0 0.366222 -7.126403 -7.126403 14.619028 + 2 1 0 1 0.059842 -6.704959 -6.704959 13.469761 + 2 0 2 0 -19.443383 -60.127722 -60.127722 100.812062 + 2 0 1 1 -0.571335 23.493325 23.493325 -47.557984 + 2 0 0 2 -20.491630 -30.809174 -30.809174 41.126718 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260816 -1.550285 0.362693 -0.000139 0.000795 -0.002076 + 2 C 0.304071 -0.283367 0.274237 -0.000796 0.001337 -0.001122 + 3 H -2.891961 -2.082206 -1.548488 -0.002024 -0.001053 -0.000975 + 4 H -3.692857 -0.264453 1.132155 0.000099 0.000079 -0.001269 + 5 H -2.190995 -3.256632 1.518110 0.001482 0.001781 -0.001315 + 6 C 2.419040 -1.315348 1.151795 -0.000375 0.000329 -0.005509 + 7 H 2.402554 -3.086259 2.166808 -0.002237 0.004169 -0.000634 + 8 H 4.217014 -0.358414 0.906553 -0.001049 0.001683 -0.002364 + 9 H 0.024182 1.467320 -3.147711 0.005350 -0.014783 0.006574 + 10 C 0.376324 2.131333 -1.217260 -0.000865 0.001603 0.002005 + 11 H -1.044922 3.489250 -0.543477 0.001257 0.002698 0.006836 + 12 H 2.228377 3.046498 -1.153894 -0.000703 0.001363 -0.000152 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36936882287819 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 124.1 + Time prior to 1st pass: 124.1 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3713344234 -2.76D+02 3.32D-05 2.31D-06 124.2 + d= 0,ls=0.0,diis 2 -156.3713347163 -2.93D-07 2.10D-05 5.61D-07 124.2 + d= 0,ls=0.0,diis 3 -156.3713347016 1.47D-08 1.18D-05 6.62D-07 124.2 + d= 0,ls=0.0,diis 4 -156.3713347897 -8.80D-08 1.30D-06 9.73D-09 124.3 + + + Total DFT energy = -156.371334789660 + One electron energy = -445.401284968626 + Coulomb energy = 193.973723447806 + Exchange-Corr. energy = -24.600050749446 + Nuclear repulsion energy = 119.656277480607 + + Numeric. integr. density = 31.999992541032 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012803D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985445 2 C s 11 0.110128 2 C s + 15 -0.095747 2 C s 30 0.033350 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011343D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979953 1 C s 2 0.112125 1 C s + 40 -0.110257 10 C s 6 -0.095139 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011106D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.979839 10 C s 41 0.111662 10 C s + 1 0.108997 1 C s 45 -0.093042 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009990D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985130 6 C s 26 0.106531 6 C s + 30 -0.081353 6 C s 15 0.025468 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.053911D-01 + MO Center= 1.2D-01, -1.2D-01, 5.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332944 2 C s 45 0.244205 10 C s + 6 0.233767 1 C s 30 0.196050 6 C s + 11 0.171372 2 C s 10 -0.162316 2 C s + 26 0.112534 6 C s 25 -0.101878 6 C s + 40 -0.102357 10 C s 41 0.101547 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.907901D-01 + MO Center= -5.5D-01, -5.4D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.501624 1 C s 45 -0.417196 10 C s + 1 -0.164192 1 C s 2 0.155256 1 C s + 40 0.136215 10 C s 41 -0.128084 10 C s + 13 -0.100657 2 C py 23 0.099709 5 H s + 12 -0.098021 2 C px 19 0.092943 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787408D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415141 6 C s 45 -0.347860 10 C s + 6 -0.224476 1 C s 26 0.172466 6 C s + 25 -0.163849 6 C s 12 0.153080 2 C px + 40 0.113326 10 C s 41 -0.108484 10 C s + 34 0.096745 7 H s 13 -0.093857 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.192400D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468024 2 C s 30 -0.281401 6 C s + 45 -0.192832 10 C s 6 -0.186841 1 C s + 27 -0.179157 6 C px 3 0.144193 1 C px + 43 -0.141564 10 C py 11 0.138230 2 C s + 10 -0.134417 2 C s 34 -0.125039 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.517829D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.227624 6 C py 3 -0.170376 1 C px + 34 -0.158195 7 H s 13 0.144486 2 C py + 32 0.144844 6 C py 12 0.136716 2 C px + 36 0.133134 8 H s 42 0.127606 10 C px + 35 -0.126522 7 H s 27 0.117720 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.440971D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.196811 6 C px 4 0.194298 1 C py + 42 -0.177376 10 C px 12 -0.175365 2 C px + 23 -0.153559 5 H s 51 -0.147218 12 H s + 8 0.138884 1 C py 30 0.132118 6 C s + 43 -0.132149 10 C py 46 -0.130606 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.334461D-01 + MO Center= -4.8D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.223679 10 C pz 5 0.183513 1 C pz + 48 0.163029 10 C pz 38 -0.160891 9 H s + 39 -0.144872 9 H s 4 0.136000 1 C py + 9 0.134216 1 C pz 43 0.134199 10 C py + 49 0.129824 11 H s 21 0.128200 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.862203D-01 + MO Center= -7.9D-01, 8.1D-02, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.265417 1 C pz 9 0.212204 1 C pz + 44 -0.205043 10 C pz 19 -0.184716 3 H s + 20 -0.169709 3 H s 48 -0.163441 10 C pz + 38 0.159472 9 H s 43 -0.153233 10 C py + 21 0.151018 4 H s 49 -0.142766 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.697424D-01 + MO Center= -2.6D-01, -4.8D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210441 1 C py 23 -0.195429 5 H s + 24 -0.183849 5 H s 27 -0.179166 6 C px + 8 0.170079 1 C py 42 0.168975 10 C px + 3 -0.150071 1 C px 5 -0.144940 1 C pz + 36 -0.140067 8 H s 37 -0.137287 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.625006D-01 + MO Center= 1.9D-01, 4.5D-01, -2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.256273 10 C px 12 -0.231337 2 C px + 46 0.214257 10 C px 3 0.179195 1 C px + 27 0.168031 6 C px 51 0.168241 12 H s + 52 0.163992 12 H s 16 -0.144305 2 C px + 50 -0.144391 11 H s 7 0.137664 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.338563D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.243380 2 C py 43 -0.215536 10 C py + 3 -0.185522 1 C px 17 0.167815 2 C py + 47 -0.166296 10 C py 4 -0.159434 1 C py + 35 0.160139 7 H s 44 0.157030 10 C pz + 28 -0.150821 6 C py 37 -0.146940 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.410643D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331504 6 C pz 29 0.305198 6 C pz + 18 0.277997 2 C pz 14 0.268737 2 C pz + 32 0.180352 6 C py 28 0.169306 6 C py + 13 0.144749 2 C py 17 0.142210 2 C py + 39 0.131981 9 H s 20 0.128181 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.656377D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554779 6 C pz 18 0.528462 2 C pz + 14 0.324337 2 C pz 20 0.325350 3 H s + 32 -0.311727 6 C py 17 0.304005 2 C py + 39 0.299064 9 H s 29 -0.292890 6 C pz + 22 -0.216383 4 H s 50 -0.202032 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.191120D-01 + MO Center= -2.2D-01, 5.3D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.252030 1 C s 45 1.218515 10 C s + 52 -0.668772 12 H s 22 -0.663922 4 H s + 24 -0.655976 5 H s 30 0.645494 6 C s + 50 -0.638340 11 H s 20 -0.627541 3 H s + 39 -0.628439 9 H s 37 -0.543154 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.571753D-01 + MO Center= -8.5D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.861746 12 H s 46 -0.801211 10 C px + 24 0.749755 5 H s 50 -0.690147 11 H s + 22 -0.652471 4 H s 39 -0.638221 9 H s + 37 0.571007 8 H s 20 -0.515925 3 H s + 8 0.485998 1 C py 7 -0.437422 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.679835D-01 + MO Center= 5.0D-01, -5.6D-01, 4.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.041545 7 H s 37 -0.887830 8 H s + 32 0.680256 6 C py 24 0.665858 5 H s + 8 0.582999 1 C py 6 0.456259 1 C s + 45 -0.443602 10 C s 52 -0.436255 12 H s + 22 -0.420680 4 H s 50 0.413244 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.837250D-01 + MO Center= -6.7D-01, 6.9D-02, -3.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.746218 1 C s 45 -1.567159 10 C s + 20 -0.836066 3 H s 24 -0.833083 5 H s + 39 0.799623 9 H s 22 -0.755462 4 H s + 50 0.722941 11 H s 52 0.708307 12 H s + 7 -0.283739 1 C px 47 -0.251716 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.900895D-01 + MO Center= 3.2D-01, -1.8D-01, -1.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.267090 6 C s 39 0.842138 9 H s + 37 -0.816525 8 H s 35 -0.756020 7 H s + 45 -0.735145 10 C s 20 0.612598 3 H s + 22 -0.588239 4 H s 50 -0.539831 11 H s + 52 0.538474 12 H s 48 0.518665 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.002653D-01 + MO Center= -1.0D-01, -2.5D-01, 2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.294470 6 C s 22 0.823138 4 H s + 35 -0.808062 7 H s 20 -0.798568 3 H s + 9 -0.789395 1 C pz 37 -0.667820 8 H s + 45 -0.650716 10 C s 50 0.629681 11 H s + 52 0.526439 12 H s 48 -0.518452 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.065619D-01 + MO Center= -7.5D-01, 4.2D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.057660 9 H s 50 1.059265 11 H s + 20 0.978109 3 H s 22 -0.824632 4 H s + 48 -0.828581 10 C pz 9 0.761484 1 C pz + 47 -0.568086 10 C py 8 0.347108 1 C py + 52 0.258958 12 H s 45 -0.247552 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.353100D-01 + MO Center= 2.3D-01, -1.2D-01, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.043076 12 H s 24 1.036594 5 H s + 46 0.837649 10 C px 35 -0.774105 7 H s + 37 0.717631 8 H s 8 0.671887 1 C py + 22 -0.613370 4 H s 50 0.558967 11 H s + 45 0.514025 10 C s 32 -0.475542 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.531998D-01 + MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.863481 2 C s 6 -1.124221 1 C s + 45 -1.061743 10 C s 7 -0.989915 1 C px + 47 0.949025 10 C py 30 -0.727278 6 C s + 16 -0.604750 2 C px 8 -0.533092 1 C py + 48 -0.417484 10 C pz 18 -0.361089 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.456352D-01 + MO Center= 2.8D-01, -1.5D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.794586 2 C py 16 1.319287 2 C px + 7 1.285134 1 C px 32 -1.190569 6 C py + 45 -1.171641 10 C s 37 1.142011 8 H s + 47 1.132362 10 C py 6 1.117653 1 C s + 35 -1.090054 7 H s 18 -0.784100 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.333364D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.904483 6 C s 16 -2.596707 2 C px + 31 -2.421124 6 C px 15 -2.322709 2 C s + 17 1.243700 2 C py 32 1.181262 6 C py + 18 -1.166169 2 C pz 33 -1.008139 6 C pz + 8 -0.854861 1 C py 46 0.815588 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.500958D-01 + MO Center= -3.9D-01, 8.3D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.590057 10 C px 8 0.562947 1 C py + 42 0.457483 10 C px 4 -0.446364 1 C py + 9 -0.374348 1 C pz 23 0.368738 5 H s + 51 0.354076 12 H s 47 -0.321958 10 C py + 27 -0.310807 6 C px 15 -0.287441 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.903584D-01 + MO Center= -3.3D-01, -5.2D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.062678 1 C px 3 -0.693611 1 C px + 16 0.592380 2 C px 32 -0.587053 6 C py + 46 -0.453637 10 C px 31 -0.409109 6 C px + 48 -0.362814 10 C pz 6 0.340677 1 C s + 27 0.304436 6 C px 47 0.300605 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.025006D-01 + MO Center= 3.8D-01, -4.9D-02, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.800386 10 C py 29 -0.595146 6 C pz + 9 0.567153 1 C pz 33 0.531597 6 C pz + 43 -0.445146 10 C py 14 -0.390833 2 C pz + 17 0.363826 2 C py 16 -0.354425 2 C px + 49 -0.283374 11 H s 5 -0.266439 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156337D-01 + MO Center= 1.6D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.711052 10 C py 16 0.705188 2 C px + 48 0.669468 10 C pz 15 -0.611124 2 C s + 8 0.607463 1 C py 7 0.500600 1 C px + 43 0.501756 10 C py 44 -0.475347 10 C pz + 30 -0.432485 6 C s 18 0.424806 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677448D-01 + MO Center= -3.5D-01, 1.3D-01, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.911068 10 C pz 9 -0.795763 1 C pz + 8 -0.574270 1 C py 44 -0.565849 10 C pz + 47 0.556037 10 C py 5 0.479528 1 C pz + 19 -0.346272 3 H s 38 0.341830 9 H s + 4 0.331328 1 C py 21 0.307827 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.136592D-01 + MO Center= 6.5D-01, -2.9D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.753327 6 C pz 29 -0.664664 6 C pz + 32 0.514997 6 C py 17 -0.488754 2 C py + 28 -0.457325 6 C py 16 0.426299 2 C px + 48 -0.399193 10 C pz 30 -0.375607 6 C s + 14 0.336324 2 C pz 9 -0.286360 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.424858D-01 + MO Center= 3.0D-01, -1.4D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.874868 2 C py 16 0.716676 2 C px + 47 0.693989 10 C py 13 -0.644653 2 C py + 8 0.506702 1 C py 48 -0.508039 10 C pz + 34 0.481165 7 H s 7 0.464612 1 C px + 30 -0.391247 6 C s 51 -0.361038 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.512156D-01 + MO Center= 9.6D-01, -5.2D-01, 5.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650659 8 H s 7 0.643304 1 C px + 12 -0.559991 2 C px 31 0.535848 6 C px + 30 0.504672 6 C s 34 -0.463606 7 H s + 27 -0.435033 6 C px 17 0.432823 2 C py + 16 0.387815 2 C px 46 0.368525 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.870330D-01 + MO Center= -7.7D-02, -1.8D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.527869 2 C pz 16 1.198350 2 C px + 30 -1.069286 6 C s 9 -1.051068 1 C pz + 46 -0.761171 10 C px 45 0.741380 10 C s + 6 0.640789 1 C s 14 -0.594485 2 C pz + 48 -0.486014 10 C pz 20 -0.474796 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.343294D-01 + MO Center= -1.7D-01, -1.8D-02, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.192963 2 C px 8 1.179990 1 C py + 17 -1.062700 2 C py 48 0.967764 10 C pz + 30 -0.877319 6 C s 46 -0.862479 10 C px + 9 0.736368 1 C pz 22 -0.712745 4 H s + 50 -0.707227 11 H s 47 0.703649 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.747960D-01 + MO Center= -6.1D-01, 8.0D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.945982 2 C px 30 -0.802762 6 C s + 18 0.636074 2 C pz 19 0.520015 3 H s + 8 0.497948 1 C py 38 0.492996 9 H s + 20 -0.485329 3 H s 17 -0.482533 2 C py + 21 0.479524 4 H s 49 0.461446 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.942754D-01 + MO Center= 1.7D-01, 3.2D-03, -4.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.384382 10 C px 17 -1.032221 2 C py + 16 -0.876512 2 C px 52 -0.858812 12 H s + 8 0.812094 1 C py 9 -0.774473 1 C pz + 6 -0.759451 1 C s 24 0.735498 5 H s + 37 -0.700527 8 H s 35 0.680520 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042347D+00 + MO Center= -6.0D-01, 2.5D-02, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.801314 3 H s 18 0.695974 2 C pz + 19 -0.620940 3 H s 39 0.566113 9 H s + 50 -0.561819 11 H s 21 0.508034 4 H s + 38 -0.503761 9 H s 49 0.496934 11 H s + 37 -0.486238 8 H s 22 -0.479390 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054897D+00 + MO Center= 6.9D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.399300 6 C py 35 1.247162 7 H s + 37 -1.220522 8 H s 31 0.865271 6 C px + 46 -0.784977 10 C px 22 0.736491 4 H s + 28 -0.693730 6 C py 8 -0.587997 1 C py + 52 0.551004 12 H s 33 -0.547655 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.081491D+00 + MO Center= -6.6D-01, 3.4D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.108011 9 H s 20 -0.960185 3 H s + 50 -0.823084 11 H s 22 0.757220 4 H s + 38 -0.716454 9 H s 19 0.571138 3 H s + 9 -0.521676 1 C pz 48 0.515140 10 C pz + 49 0.488185 11 H s 44 -0.435068 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088873D+00 + MO Center= -3.4D-01, -2.7D-01, 1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.842966 5 H s 24 -0.647836 5 H s + 51 -0.621817 12 H s 32 -0.606100 6 C py + 31 -0.497454 6 C px 46 0.499199 10 C px + 17 -0.458509 2 C py 49 0.423943 11 H s + 16 -0.416267 2 C px 21 -0.401465 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114412D+00 + MO Center= 3.1D-01, -9.0D-02, 9.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.953625 5 H s 52 0.854159 12 H s + 51 -0.797634 12 H s 23 -0.683740 5 H s + 35 -0.626308 7 H s 37 -0.596095 8 H s + 31 0.580229 6 C px 30 0.482557 6 C s + 6 -0.454604 1 C s 27 -0.386838 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148222D+00 + MO Center= -4.4D-01, 4.4D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.932539 10 C py 52 -0.917342 12 H s + 24 0.692437 5 H s 8 0.671807 1 C py + 46 0.605893 10 C px 6 -0.583485 1 C s + 50 -0.577595 11 H s 49 0.518845 11 H s + 38 0.515767 9 H s 39 -0.473003 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.165052D+00 + MO Center= 1.2D-01, -2.6D-01, 2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.699871 2 C px 30 -1.637336 6 C s + 31 1.416323 6 C px 17 -1.364248 2 C py + 18 1.227616 2 C pz 45 0.782452 10 C s + 35 -0.739374 7 H s 8 0.687377 1 C py + 37 -0.679653 8 H s 15 0.675509 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427216D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.315353 6 C s 26 -1.257129 6 C s + 11 -0.927109 2 C s 15 0.888962 2 C s + 16 -0.831082 2 C px 37 -0.624358 8 H s + 35 -0.597042 7 H s 45 0.547867 10 C s + 2 -0.544423 1 C s 41 -0.537641 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514953D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.085752 2 C py 32 -2.256417 6 C py + 16 2.229040 2 C px 45 -1.553537 10 C s + 31 -1.417633 6 C px 18 -1.338935 2 C pz + 6 1.305833 1 C s 33 1.023484 6 C pz + 7 0.831505 1 C px 35 -0.810402 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749381D+00 + MO Center= 4.4D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.672740 6 C s 6 -2.117287 1 C s + 16 -1.822181 2 C px 45 -1.783104 10 C s + 15 -1.711814 2 C s 26 -1.294505 6 C s + 41 0.969164 10 C s 2 0.958398 1 C s + 31 -0.851595 6 C px 32 0.699624 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907357D+00 + MO Center= 9.8D-02, -3.2D-02, 3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.035494 2 C s 45 -2.870285 10 C s + 6 -2.409612 1 C s 30 -2.289345 6 C s + 11 -1.642704 2 C s 41 1.015470 10 C s + 2 0.844236 1 C s 31 0.610844 6 C px + 7 -0.571711 1 C px 47 0.520465 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040158D+00 + MO Center= -5.7D-01, 1.1D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.196858 1 C s 45 -3.895989 10 C s + 17 2.177668 2 C py 16 1.630047 2 C px + 2 -1.542120 1 C s 41 1.451288 10 C s + 18 -0.905675 2 C pz 32 -0.823985 6 C py + 7 0.777053 1 C px 47 0.739089 10 C py + + + center of mass + -------------- + x = 0.16325636 y = -0.23504773 z = 0.10711998 + + moments of inertia (a.u.) + ------------------ + 211.091003188632 -22.755755088570 -22.407678864328 + -22.755755088570 249.677710458684 76.127312629747 + -22.407678864328 76.127312629747 340.870941840765 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158023 -2.128775 -2.128775 4.099526 + 1 0 1 0 0.046593 3.557685 3.557685 -7.068777 + 1 0 0 1 -0.122072 -1.373915 -1.373915 2.625759 + + 2 2 0 0 -19.100148 -71.374108 -71.374108 123.648068 + 2 1 1 0 0.317710 -7.010989 -7.010989 14.339688 + 2 1 0 1 0.084656 -6.808529 -6.808529 13.701713 + 2 0 2 0 -19.406649 -60.338181 -60.338181 101.269712 + 2 0 1 1 -0.659687 23.922992 23.922992 -48.505672 + 2 0 0 2 -20.483206 -31.175126 -31.175126 41.867045 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.258102 -1.550675 0.367779 -0.000012 0.000749 -0.001076 + 2 C 0.307343 -0.285929 0.266158 -0.000686 0.000984 0.000398 + 3 H -2.875563 -2.071863 -1.548262 -0.000815 -0.000304 -0.000546 + 4 H -3.693202 -0.264276 1.132802 -0.000372 0.000004 -0.001166 + 5 H -2.201218 -3.261667 1.519595 0.000815 0.001175 -0.001004 + 6 C 2.419728 -1.313841 1.165563 -0.000346 0.000367 -0.002770 + 7 H 2.422468 -3.104088 2.154598 -0.000733 0.002096 -0.000890 + 8 H 4.222355 -0.367615 0.912178 -0.000899 0.001092 -0.002198 + 9 H 0.003764 1.563785 -3.192153 0.003050 -0.008921 0.004336 + 10 C 0.374460 2.133605 -1.235232 -0.000320 0.000408 0.001928 + 11 H -1.061699 3.482819 -0.587076 0.001007 0.001485 0.003032 + 12 H 2.222051 3.055165 -1.151535 -0.000687 0.000866 -0.000044 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.37133478965978 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 124.5 + Time prior to 1st pass: 124.5 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3723211486 -2.76D+02 5.09D-05 5.59D-06 124.6 + d= 0,ls=0.0,diis 2 -156.3723220528 -9.04D-07 1.09D-05 1.30D-07 124.6 + d= 0,ls=0.0,diis 3 -156.3723220546 -1.73D-09 5.57D-06 1.46D-07 124.7 + + + Total DFT energy = -156.372322054559 + One electron energy = -444.930084037397 + Coulomb energy = 193.734088549588 + Exchange-Corr. energy = -24.594253066697 + Nuclear repulsion energy = 119.417926499946 + + Numeric. integr. density = 31.999998855548 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012933D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985508 2 C s 11 0.110028 2 C s + 15 -0.095164 2 C s 30 0.033038 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011314D+01 + MO Center= -1.1D+00, -7.5D-01, 1.6D-01, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.967681 1 C s 40 -0.190545 10 C s + 2 0.110902 1 C s 6 -0.094526 1 C s + 45 0.026304 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011177D+01 + MO Center= 1.5D-01, 1.1D+00, -6.3D-01, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.967437 10 C s 1 0.189358 1 C s + 41 0.109965 10 C s 45 -0.090819 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010098D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985105 6 C s 26 0.106462 6 C s + 30 -0.080997 6 C s 15 0.025212 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.038842D-01 + MO Center= 1.2D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333468 2 C s 45 0.240870 10 C s + 6 0.238248 1 C s 30 0.197136 6 C s + 11 0.171454 2 C s 10 -0.162094 2 C s + 26 0.112883 6 C s 25 -0.102207 6 C s + 40 -0.101015 10 C s 41 0.100437 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.904021D-01 + MO Center= -5.3D-01, -8.6D-03, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.493205 1 C s 45 -0.426608 10 C s + 1 -0.161615 1 C s 2 0.152870 1 C s + 40 0.139515 10 C s 41 -0.131414 10 C s + 13 -0.100980 2 C py 23 0.098041 5 H s + 12 -0.095091 2 C px 19 0.091728 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787351D-01 + MO Center= 4.7D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415517 6 C s 45 -0.340472 10 C s + 6 -0.236585 1 C s 26 0.172403 6 C s + 25 -0.163626 6 C s 12 0.154099 2 C px + 40 0.111002 10 C s 41 -0.106352 10 C s + 34 0.095833 7 H s 36 0.093329 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.203301D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465326 2 C s 30 -0.282688 6 C s + 6 -0.187920 1 C s 45 -0.187099 10 C s + 27 -0.179081 6 C px 3 0.141992 1 C px + 43 -0.140089 10 C py 11 0.138530 2 C s + 10 -0.134449 2 C s 34 -0.127262 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514261D-01 + MO Center= 4.5D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225312 6 C py 3 -0.173777 1 C px + 34 -0.154386 7 H s 13 0.150555 2 C py + 32 0.144615 6 C py 12 0.134313 2 C px + 36 0.133875 8 H s 42 0.129763 10 C px + 35 -0.123759 7 H s 27 0.121589 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.440384D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197330 1 C py 27 0.196497 6 C px + 12 -0.177267 2 C px 42 -0.176844 10 C px + 23 -0.155450 5 H s 51 -0.144844 12 H s + 8 0.141424 1 C py 46 -0.130134 10 C px + 43 -0.127452 10 C py 30 0.125968 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.311800D-01 + MO Center= -5.3D-01, 2.1D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.213774 10 C pz 5 0.200094 1 C pz + 48 0.157355 10 C pz 38 -0.151114 9 H s + 9 0.146574 1 C pz 39 -0.137899 9 H s + 19 -0.136779 3 H s 4 0.132975 1 C py + 43 0.133107 10 C py 14 0.131616 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.848703D-01 + MO Center= -7.4D-01, 1.7D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.252269 1 C pz 44 -0.220309 10 C pz + 9 0.201775 1 C pz 19 -0.175851 3 H s + 48 -0.175255 10 C pz 38 0.169441 9 H s + 20 -0.160344 3 H s 43 -0.155808 10 C py + 39 0.152095 9 H s 21 0.150980 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.692744D-01 + MO Center= -1.2D-01, -2.8D-01, 1.6D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.212590 10 C px 4 0.207900 1 C py + 23 -0.186711 5 H s 24 -0.176532 5 H s + 8 0.165818 1 C py 46 0.165182 10 C px + 51 0.151600 12 H s 27 -0.146740 6 C px + 52 0.142897 12 H s 5 -0.137326 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.645925D-01 + MO Center= 6.7D-02, 2.3D-01, -1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.233061 2 C px 42 -0.221028 10 C px + 3 -0.191923 1 C px 27 -0.190176 6 C px + 46 -0.186488 10 C px 7 -0.147522 1 C px + 16 0.145844 2 C px 51 -0.138852 12 H s + 50 0.137458 11 H s 52 -0.133101 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.339333D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.233250 2 C py 43 -0.213832 10 C py + 3 -0.195475 1 C px 47 -0.166088 10 C py + 17 0.160581 2 C py 4 -0.157577 1 C py + 35 0.155846 7 H s 37 -0.151992 8 H s + 7 -0.149877 1 C px 12 0.149524 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.412549D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332715 6 C pz 29 0.306252 6 C pz + 18 0.274128 2 C pz 14 0.265148 2 C pz + 32 0.177478 6 C py 28 0.165952 6 C py + 13 0.151653 2 C py 17 0.147863 2 C py + 39 0.130594 9 H s 20 0.128599 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.564394D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.556699 6 C pz 18 0.522121 2 C pz + 14 0.322053 2 C pz 17 0.309362 2 C py + 20 0.307582 3 H s 32 -0.304548 6 C py + 39 0.302596 9 H s 29 -0.295160 6 C pz + 22 -0.222455 4 H s 50 -0.206715 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.198155D-01 + MO Center= -2.1D-01, 5.3D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.255706 1 C s 45 1.224464 10 C s + 52 -0.684759 12 H s 24 -0.664346 5 H s + 22 -0.659048 4 H s 30 0.648328 6 C s + 50 -0.640348 11 H s 20 -0.628166 3 H s + 39 -0.615778 9 H s 37 -0.545431 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.582626D-01 + MO Center= -1.0D-01, 2.4D-01, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.863051 12 H s 46 0.807713 10 C px + 24 -0.732384 5 H s 50 0.706263 11 H s + 22 0.672923 4 H s 39 0.631812 9 H s + 37 -0.582053 8 H s 20 0.530316 3 H s + 8 -0.488001 1 C py 7 0.447432 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.672125D-01 + MO Center= 4.7D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.053238 7 H s 37 -0.856012 8 H s + 32 0.677039 6 C py 24 0.623350 5 H s + 8 0.556496 1 C py 6 0.530943 1 C s + 45 -0.524842 10 C s 22 -0.444564 4 H s + 50 0.415591 11 H s 20 -0.394180 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.837106D-01 + MO Center= -6.2D-01, 3.8D-02, -3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.711264 1 C s 45 -1.559660 10 C s + 24 -0.890644 5 H s 20 -0.825449 3 H s + 39 0.791919 9 H s 52 0.726128 12 H s + 50 0.709638 11 H s 22 -0.694754 4 H s + 37 0.291202 8 H s 7 -0.282599 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.899563D-01 + MO Center= 4.8D-01, -2.5D-01, -4.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.376195 6 C s 37 -0.869213 8 H s + 35 -0.825412 7 H s 45 -0.817077 10 C s + 39 0.804410 9 H s 52 0.579333 12 H s + 20 0.553404 3 H s 22 -0.541579 4 H s + 24 0.517425 5 H s 6 -0.469953 1 C s + + Vector 23 Occ=0.000000D+00 E= 2.004912D-01 + MO Center= -3.4D-01, -3.1D-01, 1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.169439 6 C s 20 -0.916393 3 H s + 22 0.889639 4 H s 9 -0.876308 1 C pz + 35 -0.740327 7 H s 50 0.617277 11 H s + 37 -0.581452 8 H s 45 -0.539880 10 C s + 48 -0.507198 10 C pz 24 0.460416 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.054793D-01 + MO Center= -6.8D-01, 5.4D-01, -5.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.106985 11 H s 39 1.080203 9 H s + 20 -0.889978 3 H s 48 0.847749 10 C pz + 22 0.804062 4 H s 9 -0.688167 1 C pz + 47 0.601675 10 C py 8 -0.361196 1 C py + 30 -0.289891 6 C s 35 0.255801 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.350263D-01 + MO Center= 2.4D-01, -6.0D-02, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.073407 12 H s 24 1.012025 5 H s + 46 0.856105 10 C px 37 0.748393 8 H s + 35 -0.720312 7 H s 8 0.659115 1 C py + 22 -0.619551 4 H s 50 0.546329 11 H s + 32 -0.468847 6 C py 7 -0.450220 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.508848D-01 + MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.854077 2 C s 6 -1.140314 1 C s + 45 -1.038520 10 C s 7 -0.971968 1 C px + 47 0.920588 10 C py 30 -0.710381 6 C s + 16 -0.602393 2 C px 8 -0.545061 1 C py + 48 -0.470311 10 C pz 18 -0.353132 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.454048D-01 + MO Center= 2.7D-01, -1.7D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.796858 2 C py 7 1.293409 1 C px + 16 1.285730 2 C px 32 -1.164588 6 C py + 37 1.131215 8 H s 45 -1.129566 10 C s + 6 1.116903 1 C s 47 1.121899 10 C py + 35 -1.083788 7 H s 18 -0.791405 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.339132D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.881471 6 C s 16 -2.595337 2 C px + 31 -2.405117 6 C px 15 -2.322288 2 C s + 17 1.216599 2 C py 32 1.194944 6 C py + 18 -1.182297 2 C pz 33 -1.043990 6 C pz + 8 -0.856182 1 C py 46 0.812784 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.495595D-01 + MO Center= -3.8D-01, 7.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.597706 10 C px 8 0.559808 1 C py + 42 0.458914 10 C px 4 -0.441762 1 C py + 9 -0.377325 1 C pz 23 0.370656 5 H s + 51 0.353451 12 H s 27 -0.315230 6 C px + 47 -0.294287 10 C py 5 0.273524 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.905966D-01 + MO Center= -2.5D-01, -4.3D-01, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.030563 1 C px 3 -0.669088 1 C px + 32 -0.608798 6 C py 16 0.521305 2 C px + 46 -0.453560 10 C px 47 0.412560 10 C py + 31 -0.408149 6 C px 48 -0.370974 10 C pz + 6 0.310469 1 C s 34 -0.305915 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.008008D-01 + MO Center= 3.4D-01, -9.2D-02, 4.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.753029 10 C py 29 -0.584243 6 C pz + 9 0.564921 1 C pz 33 0.501206 6 C pz + 43 -0.426791 10 C py 16 -0.407769 2 C px + 14 -0.395003 2 C pz 17 0.332633 2 C py + 15 0.278243 2 C s 49 -0.271591 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.133265D-01 + MO Center= 1.4D-01, 2.0D-01, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.724100 10 C py 16 0.708454 2 C px + 48 0.681877 10 C pz 15 -0.649390 2 C s + 8 0.607586 1 C py 7 0.518013 1 C px + 43 0.496580 10 C py 44 -0.465508 10 C pz + 18 0.439584 2 C pz 30 -0.432039 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.678175D-01 + MO Center= -3.8D-01, 1.1D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.893944 10 C pz 9 0.842751 1 C pz + 8 0.563901 1 C py 44 0.546299 10 C pz + 47 -0.510602 10 C py 5 -0.497868 1 C pz + 19 0.345506 3 H s 38 -0.344621 9 H s + 4 -0.337957 1 C py 21 -0.303918 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119744D-01 + MO Center= 6.8D-01, -3.4D-01, 3.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.794260 6 C pz 29 -0.700670 6 C pz + 32 0.498524 6 C py 28 -0.443982 6 C py + 17 -0.413335 2 C py 16 0.361265 2 C px + 14 0.346983 2 C pz 48 -0.335920 10 C pz + 18 -0.292439 2 C pz 30 -0.281036 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.410811D-01 + MO Center= 1.8D-01, -1.8D-01, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.990238 2 C py 47 0.757843 10 C py + 13 -0.647497 2 C py 16 0.621830 2 C px + 7 0.584788 1 C px 48 -0.511295 10 C pz + 8 0.477415 1 C py 34 0.458011 7 H s + 23 0.365985 5 H s 18 -0.362420 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.508194D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.662186 8 H s 31 -0.607834 6 C px + 7 -0.597722 1 C px 12 0.532293 2 C px + 34 0.510996 7 H s 30 -0.505811 6 C s + 27 0.455249 6 C px 46 -0.360730 10 C px + 16 -0.344066 2 C px 17 -0.324040 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.924597D-01 + MO Center= -6.5D-02, -6.1D-02, 7.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.481246 2 C pz 16 1.338712 2 C px + 30 -1.156013 6 C s 9 -1.055028 1 C pz + 46 -0.806927 10 C px 45 0.719615 10 C s + 6 0.693201 1 C s 48 -0.643402 10 C pz + 14 -0.554579 2 C pz 24 0.497506 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.353317D-01 + MO Center= -1.5D-01, -5.7D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.179139 2 C px 8 1.145800 1 C py + 17 -1.016478 2 C py 48 0.953762 10 C pz + 46 -0.886093 10 C px 30 -0.846270 6 C s + 9 0.757588 1 C pz 50 -0.710137 11 H s + 22 -0.706433 4 H s 47 0.701613 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.737734D-01 + MO Center= -5.7D-01, 1.3D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960529 2 C px 30 -0.793128 6 C s + 18 0.589191 2 C pz 19 0.503652 3 H s + 38 0.497874 9 H s 8 0.487826 1 C py + 21 0.481045 4 H s 17 -0.473569 2 C py + 46 -0.471046 10 C px 49 0.473299 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.945529D-01 + MO Center= 1.4D-01, -7.6D-02, -6.7D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.336896 10 C px 17 -1.042413 2 C py + 8 0.863058 1 C py 16 -0.821099 2 C px + 52 -0.815916 12 H s 9 -0.769432 1 C pz + 24 0.760519 5 H s 6 -0.732949 1 C s + 35 0.701537 7 H s 37 -0.701547 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042381D+00 + MO Center= -5.8D-01, 1.1D-01, -3.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.759768 3 H s 18 0.693032 2 C pz + 39 0.616620 9 H s 19 -0.596513 3 H s + 50 -0.597244 11 H s 38 -0.547855 9 H s + 49 0.511618 11 H s 21 0.501840 4 H s + 22 -0.474987 4 H s 37 -0.434055 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.053819D+00 + MO Center= 7.3D-01, -4.8D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.411713 6 C py 35 1.264989 7 H s + 37 -1.214733 8 H s 31 0.847484 6 C px + 46 -0.776380 10 C px 28 -0.703276 6 C py + 22 0.699033 4 H s 8 -0.584275 1 C py + 33 -0.552499 6 C pz 52 0.543241 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079151D+00 + MO Center= -7.9D-01, 2.9D-01, -7.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.063889 9 H s 20 1.006548 3 H s + 50 0.849304 11 H s 22 -0.809164 4 H s + 38 0.679109 9 H s 19 -0.609215 3 H s + 9 0.557265 1 C pz 48 -0.523611 10 C pz + 49 -0.495542 11 H s 21 0.466274 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088701D+00 + MO Center= -2.6D-01, -2.6D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.839443 5 H s 51 -0.653848 12 H s + 24 -0.649606 5 H s 32 -0.623310 6 C py + 31 -0.505051 6 C px 46 0.478785 10 C px + 17 -0.461459 2 C py 52 0.421143 12 H s + 16 -0.417145 2 C px 7 -0.414825 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.112657D+00 + MO Center= 3.9D-01, -6.5D-02, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.915237 5 H s 52 0.909093 12 H s + 51 -0.809245 12 H s 23 -0.676817 5 H s + 31 0.648356 6 C px 37 -0.646260 8 H s + 35 -0.620087 7 H s 30 0.428937 6 C s + 6 -0.415065 1 C s 27 -0.409012 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147932D+00 + MO Center= -5.9D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884915 12 H s 47 0.853709 10 C py + 8 0.755020 1 C py 24 0.727180 5 H s + 46 0.609449 10 C px 45 0.553530 10 C s + 50 -0.554689 11 H s 6 -0.548873 1 C s + 49 0.510817 11 H s 21 -0.487229 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.166828D+00 + MO Center= 1.7D-01, -2.0D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.726755 2 C px 30 -1.656684 6 C s + 31 1.397683 6 C px 17 -1.377075 2 C py + 18 1.269715 2 C pz 35 -0.719799 7 H s + 45 0.720577 10 C s 15 0.702195 2 C s + 37 -0.696354 8 H s 32 -0.673403 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425732D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.303354 6 C s 26 -1.253537 6 C s + 11 -0.928202 2 C s 15 0.897214 2 C s + 16 -0.818811 2 C px 37 -0.622683 8 H s + 35 -0.594799 7 H s 2 -0.540557 1 C s + 41 -0.542086 10 C s 45 0.541600 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510974D+00 + MO Center= 6.4D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.083026 2 C py 32 -2.235243 6 C py + 16 2.210551 2 C px 45 -1.497756 10 C s + 31 -1.394911 6 C px 18 -1.330277 2 C pz + 6 1.318185 1 C s 33 0.998785 6 C pz + 7 0.838888 1 C px 35 -0.791389 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745539D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.697522 6 C s 6 -2.039602 1 C s + 45 -1.813379 10 C s 16 -1.790111 2 C px + 15 -1.757047 2 C s 26 -1.301720 6 C s + 41 0.968711 10 C s 2 0.937054 1 C s + 31 -0.869680 6 C px 11 0.706372 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909082D+00 + MO Center= 6.6D-02, -5.2D-02, 3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.971018 2 C s 45 -2.809489 10 C s + 6 -2.525698 1 C s 30 -2.215262 6 C s + 11 -1.633169 2 C s 41 0.994702 10 C s + 2 0.891816 1 C s 7 -0.586810 1 C px + 31 0.577488 6 C px 52 0.492347 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035955D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.144834 1 C s 45 -3.920358 10 C s + 17 2.166668 2 C py 16 1.614872 2 C px + 2 -1.530996 1 C s 41 1.458593 10 C s + 18 -0.923683 2 C pz 32 -0.844460 6 C py + 7 0.763113 1 C px 47 0.714657 10 C py + + + center of mass + -------------- + x = 0.16293128 y = -0.23413497 z = 0.10453462 + + moments of inertia (a.u.) + ------------------ + 213.302057352751 -22.398761860865 -22.956069755815 + -22.398761860865 250.707188308320 77.517263076863 + -22.956069755815 77.517263076863 341.655266806045 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156116 -2.121482 -2.121482 4.086849 + 1 0 1 0 0.050267 3.525716 3.525716 -7.001165 + 1 0 0 1 -0.126077 -1.330307 -1.330307 2.534536 + + 2 2 0 0 -19.090339 -71.331159 -71.331159 123.571980 + 2 1 1 0 0.272418 -6.891194 -6.891194 14.054805 + 2 1 0 1 0.113898 -6.974473 -6.974473 14.062844 + 2 0 2 0 -19.374173 -60.676099 -60.676099 101.978024 + 2 0 1 1 -0.739310 24.351278 24.351278 -49.441867 + 2 0 0 2 -20.467490 -31.545330 -31.545330 42.623171 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.256708 -1.551254 0.369733 -0.000018 0.000587 -0.000091 + 2 C 0.310474 -0.291341 0.254282 -0.000674 0.000464 0.000982 + 3 H -2.861670 -2.054420 -1.551839 0.000677 0.000568 0.000000 + 4 H -3.690536 -0.263608 1.136944 -0.000725 -0.000090 -0.000962 + 5 H -2.213830 -3.269411 1.514311 0.000104 0.000570 -0.000578 + 6 C 2.416534 -1.317147 1.182198 -0.000552 0.000180 -0.000445 + 7 H 2.436589 -3.121583 2.154636 0.001088 0.000096 -0.000817 + 8 H 4.225430 -0.381585 0.936211 -0.000824 0.000306 -0.001662 + 9 H -0.016788 1.662960 -3.230743 0.001389 -0.003860 0.002190 + 10 C 0.372213 2.140052 -1.250848 -0.000287 -0.000134 0.001196 + 11 H -1.067209 3.486402 -0.607228 0.000627 0.001038 0.000183 + 12 H 2.219784 3.058220 -1.149943 -0.000806 0.000272 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.37232205455942 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 124.9 + Time prior to 1st pass: 124.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3726569141 -2.76D+02 3.67D-05 3.24D-06 125.0 + d= 0,ls=0.0,diis 2 -156.3726575590 -6.45D-07 1.26D-05 1.75D-07 125.0 + d= 0,ls=0.0,diis 3 -156.3726575505 8.54D-09 7.71D-06 2.61D-07 125.1 + + + Total DFT energy = -156.372657550497 + One electron energy = -444.650700420220 + Coulomb energy = 193.591683034481 + Exchange-Corr. energy = -24.590257476552 + Nuclear repulsion energy = 119.276617311795 + + Numeric. integr. density = 31.999994192882 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013006D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985531 2 C s 11 0.109967 2 C s + 15 -0.094834 2 C s 30 0.032890 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011306D+01 + MO Center= -1.0D+00, -6.0D-01, 9.8D-02, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.929344 1 C s 40 -0.330663 10 C s + 2 0.106841 1 C s 6 -0.091868 1 C s + 41 -0.039876 10 C s 45 0.039138 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011225D+01 + MO Center= 3.9D-02, 9.1D-01, -5.7D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.928925 10 C s 1 0.329543 1 C s + 41 0.105196 10 C s 45 -0.085818 10 C s + 2 0.035473 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.010168D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985087 6 C s 26 0.106424 6 C s + 30 -0.080831 6 C s 15 0.025107 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.030604D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333469 2 C s 6 0.240567 1 C s + 45 0.239096 10 C s 30 0.197953 6 C s + 11 0.171509 2 C s 10 -0.161966 2 C s + 26 0.113050 6 C s 25 -0.102382 6 C s + 40 -0.100241 10 C s 1 -0.099623 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.901545D-01 + MO Center= -5.1D-01, 2.3D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.487208 1 C s 45 -0.433414 10 C s + 1 -0.159725 1 C s 2 0.151095 1 C s + 40 0.141878 10 C s 41 -0.133787 10 C s + 13 -0.101683 2 C py 23 0.096939 5 H s + 12 -0.092473 2 C px 19 0.090649 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787302D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415837 6 C s 45 -0.333737 10 C s + 6 -0.245823 1 C s 26 0.172459 6 C s + 25 -0.163579 6 C s 12 0.155248 2 C px + 40 0.108889 10 C s 41 -0.104416 10 C s + 34 0.095337 7 H s 36 0.093719 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207782D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463942 2 C s 30 -0.283086 6 C s + 6 -0.188559 1 C s 45 -0.184244 10 C s + 27 -0.178842 6 C px 3 0.140788 1 C px + 43 -0.139470 10 C py 11 0.138685 2 C s + 10 -0.134464 2 C s 34 -0.128107 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513074D-01 + MO Center= 4.5D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222426 6 C py 3 -0.174987 1 C px + 13 0.154222 2 C py 34 -0.151285 7 H s + 32 0.143468 6 C py 36 0.135286 8 H s + 12 0.130564 2 C px 42 0.129561 10 C px + 27 0.126002 6 C px 35 -0.121536 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.439535D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198245 1 C py 27 0.194525 6 C px + 12 -0.179974 2 C px 42 -0.178118 10 C px + 23 -0.156092 5 H s 51 -0.144319 12 H s + 8 0.142175 1 C py 46 -0.131008 10 C px + 30 0.123698 6 C s 43 -0.124056 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.300207D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.208549 1 C pz 44 0.208792 10 C pz + 48 0.154380 10 C pz 9 0.153020 1 C pz + 38 -0.144390 9 H s 19 -0.141453 3 H s + 14 0.133433 2 C pz 39 -0.132838 9 H s + 4 0.132068 1 C py 21 0.132296 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.840524D-01 + MO Center= -7.1D-01, 2.3D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.243309 1 C pz 44 -0.230153 10 C pz + 9 0.194661 1 C pz 48 -0.183197 10 C pz + 38 0.173475 9 H s 19 -0.169229 3 H s + 39 0.157867 9 H s 20 -0.153614 3 H s + 43 -0.154192 10 C py 21 0.152582 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.692947D-01 + MO Center= 4.0D-02, -6.8D-02, 6.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.246670 10 C px 4 0.198124 1 C py + 46 0.193993 10 C px 51 0.173359 12 H s + 23 -0.171897 5 H s 24 -0.162737 5 H s + 52 0.163297 12 H s 8 0.155981 1 C py + 28 -0.152958 6 C py 5 -0.123859 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.653955D-01 + MO Center= -8.1D-02, 1.9D-04, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.231239 2 C px 27 -0.208346 6 C px + 3 -0.203328 1 C px 42 -0.181408 10 C px + 7 -0.156512 1 C px 46 -0.155218 10 C px + 16 0.145151 2 C px 50 0.123636 11 H s + 22 0.115376 4 H s 31 -0.114866 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.339003D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228130 2 C py 43 -0.214357 10 C py + 3 -0.200623 1 C px 47 -0.167223 10 C py + 17 0.157012 2 C py 4 -0.155288 1 C py + 12 0.155692 2 C px 7 -0.153896 1 C px + 35 0.153631 7 H s 37 -0.153983 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.414018D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331978 6 C pz 29 0.305635 6 C pz + 18 0.271062 2 C pz 14 0.263018 2 C pz + 32 0.177899 6 C py 28 0.165665 6 C py + 13 0.155577 2 C py 17 0.151708 2 C py + 39 0.129402 9 H s 20 0.128344 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.520538D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.556136 6 C pz 18 0.519303 2 C pz + 14 0.320388 2 C pz 17 0.312571 2 C py + 32 -0.303300 6 C py 39 0.299277 9 H s + 29 -0.295935 6 C pz 20 0.293945 3 H s + 22 -0.230218 4 H s 50 -0.215557 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.200044D-01 + MO Center= -2.0D-01, 5.0D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253294 1 C s 45 1.227361 10 C s + 52 -0.693059 12 H s 24 -0.669086 5 H s + 22 -0.652560 4 H s 30 0.652824 6 C s + 50 -0.638613 11 H s 20 -0.627291 3 H s + 39 -0.610791 9 H s 37 -0.545772 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584948D-01 + MO Center= -1.1D-01, 2.5D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.858668 12 H s 46 0.814545 10 C px + 24 -0.719624 5 H s 50 0.712032 11 H s + 22 0.668917 4 H s 39 0.641921 9 H s + 37 -0.591166 8 H s 20 0.545968 3 H s + 8 -0.485206 1 C py 7 0.450034 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.665913D-01 + MO Center= 4.5D-01, -5.8D-01, 4.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.054558 7 H s 37 -0.842800 8 H s + 32 0.674566 6 C py 24 0.606871 5 H s + 6 0.564090 1 C s 45 -0.560800 10 C s + 8 0.545224 1 C py 22 -0.454231 4 H s + 20 -0.431015 3 H s 50 0.393212 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.836110D-01 + MO Center= -6.0D-01, 3.7D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.689797 1 C s 45 -1.559895 10 C s + 24 -0.909330 5 H s 20 -0.807512 3 H s + 39 0.788612 9 H s 52 0.740424 12 H s + 50 0.701562 11 H s 22 -0.681658 4 H s + 37 0.304809 8 H s 7 -0.287898 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.905404D-01 + MO Center= 5.6D-01, -3.1D-01, 2.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.448602 6 C s 37 -0.889751 8 H s + 35 -0.875040 7 H s 45 -0.832902 10 C s + 39 0.757374 9 H s 52 0.602020 12 H s + 24 0.546446 5 H s 20 0.519510 3 H s + 6 -0.505072 1 C s 22 -0.506039 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.000414D-01 + MO Center= -4.3D-01, -2.6D-01, 9.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.090321 6 C s 20 -0.940658 3 H s + 22 0.899776 4 H s 9 -0.892835 1 C pz + 35 -0.694287 7 H s 50 0.659732 11 H s + 37 -0.538049 8 H s 48 -0.539641 10 C pz + 39 -0.494838 9 H s 45 -0.492443 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.046710D-01 + MO Center= -7.0D-01, 5.6D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.112105 11 H s 39 1.071089 9 H s + 20 -0.873208 3 H s 48 0.844304 10 C pz + 22 0.834443 4 H s 9 -0.679764 1 C pz + 47 0.597845 10 C py 8 -0.390588 1 C py + 30 -0.262634 6 C s 35 0.222218 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.350012D-01 + MO Center= 2.6D-01, -4.4D-02, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.089817 12 H s 24 1.003731 5 H s + 46 0.872129 10 C px 37 0.768666 8 H s + 35 -0.693392 7 H s 8 0.637950 1 C py + 22 -0.605196 4 H s 50 0.534715 11 H s + 7 -0.472817 1 C px 32 -0.469659 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.495322D-01 + MO Center= -2.5D-01, -8.2D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.845987 2 C s 6 -1.145716 1 C s + 45 -1.031833 10 C s 7 -0.952638 1 C px + 47 0.908061 10 C py 30 -0.693991 6 C s + 16 -0.603018 2 C px 8 -0.562388 1 C py + 48 -0.506429 10 C pz 18 -0.341100 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449864D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.795893 2 C py 7 1.296593 1 C px + 16 1.266338 2 C px 32 -1.150492 6 C py + 37 1.124032 8 H s 6 1.116461 1 C s + 47 1.113335 10 C py 45 -1.107056 10 C s + 35 -1.081746 7 H s 18 -0.797491 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.345434D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.866203 6 C s 16 -2.589101 2 C px + 31 -2.395924 6 C px 15 -2.321769 2 C s + 17 1.199573 2 C py 18 -1.195199 2 C pz + 32 1.190495 6 C py 33 -1.073316 6 C pz + 8 -0.854102 1 C py 46 0.811035 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492970D-01 + MO Center= -3.7D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.606188 10 C px 8 0.561684 1 C py + 42 0.461987 10 C px 4 -0.440874 1 C py + 9 -0.376968 1 C pz 23 0.370908 5 H s + 51 0.353875 12 H s 27 -0.315095 6 C px + 47 -0.277240 10 C py 5 0.273207 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910214D-01 + MO Center= -1.9D-01, -3.6D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.999395 1 C px 3 -0.646757 1 C px + 32 -0.613933 6 C py 47 0.489890 10 C py + 16 0.465524 2 C px 46 -0.448532 10 C px + 31 -0.407084 6 C px 48 -0.375607 10 C pz + 43 -0.327239 10 C py 34 -0.311586 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.005339D-01 + MO Center= 3.1D-01, -1.5D-01, 6.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.682113 10 C py 29 -0.578128 6 C pz + 9 0.558298 1 C pz 33 0.483477 6 C pz + 14 -0.407285 2 C pz 16 -0.406324 2 C px + 43 -0.390531 10 C py 7 -0.318936 1 C px + 17 0.286678 2 C py 13 -0.275989 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.116878D-01 + MO Center= 1.1D-01, 2.0D-01, -5.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.753875 10 C py 16 -0.732312 2 C px + 15 0.678360 2 C s 48 -0.681280 10 C pz + 8 -0.607130 1 C py 7 -0.543598 1 C px + 43 -0.505354 10 C py 18 -0.454779 2 C pz + 44 0.456452 10 C pz 30 0.444274 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.676237D-01 + MO Center= -3.9D-01, 9.9D-02, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.881518 10 C pz 9 0.868318 1 C pz + 8 0.554354 1 C py 44 0.532090 10 C pz + 5 -0.508272 1 C pz 47 -0.492943 10 C py + 19 0.341637 3 H s 38 -0.343312 9 H s + 4 -0.336858 1 C py 21 -0.304480 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.114959D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.814277 6 C pz 29 -0.716296 6 C pz + 32 0.494002 6 C py 28 -0.438678 6 C py + 17 -0.369383 2 C py 14 0.362137 2 C pz + 18 -0.350924 2 C pz 16 0.310801 2 C px + 48 -0.285554 10 C pz 9 -0.261341 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403106D-01 + MO Center= 1.2D-01, -2.0D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.033802 2 C py 47 0.785484 10 C py + 13 -0.646308 2 C py 7 0.632857 1 C px + 16 0.576450 2 C px 48 -0.495829 10 C pz + 8 0.462112 1 C py 34 0.443147 7 H s + 18 -0.435313 2 C pz 23 0.379908 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.504953D-01 + MO Center= 1.1D+00, -6.2D-01, 5.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.668157 8 H s 31 0.645409 6 C px + 7 0.569353 1 C px 34 -0.533744 7 H s + 12 -0.519131 2 C px 30 0.489638 6 C s + 27 -0.462223 6 C px 46 0.348678 10 C px + 16 0.335166 2 C px 33 0.306033 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.967963D-01 + MO Center= -7.0D-02, -9.3D-04, 2.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.467262 2 C px 18 1.407553 2 C pz + 30 -1.244868 6 C s 9 -1.024695 1 C pz + 46 -0.879534 10 C px 6 0.736154 1 C s + 45 0.718584 10 C s 48 -0.684798 10 C pz + 24 0.533767 5 H s 52 0.521760 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.343064D-01 + MO Center= -1.4D-01, -5.8D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.096417 1 C py 16 1.093576 2 C px + 48 0.988751 10 C pz 17 -0.982564 2 C py + 46 -0.841173 10 C px 9 0.823310 1 C pz + 30 -0.754254 6 C s 47 0.711774 10 C py + 18 -0.704538 2 C pz 50 -0.696674 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.731052D-01 + MO Center= -5.6D-01, 1.6D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.961944 2 C px 30 -0.782403 6 C s + 18 0.555412 2 C pz 38 0.499630 9 H s + 19 0.495346 3 H s 21 0.482355 4 H s + 46 -0.480480 10 C px 49 0.480487 11 H s + 8 0.475236 1 C py 17 -0.467474 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942644D-01 + MO Center= 1.3D-01, -1.2D-01, 1.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.314735 10 C px 17 -1.047341 2 C py + 8 0.895255 1 C py 16 -0.787857 2 C px + 52 -0.788943 12 H s 24 0.770231 5 H s + 9 -0.755594 1 C pz 6 -0.717417 1 C s + 35 0.711088 7 H s 37 -0.702955 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042381D+00 + MO Center= -6.2D-01, 1.8D-01, -4.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.730600 3 H s 18 0.692587 2 C pz + 39 0.646088 9 H s 50 -0.620870 11 H s + 19 -0.583850 3 H s 38 -0.572220 9 H s + 49 0.526786 11 H s 21 0.511949 4 H s + 22 -0.504008 4 H s 33 -0.405921 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053055D+00 + MO Center= 7.9D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.431555 6 C py 35 1.286003 7 H s + 37 -1.231852 8 H s 31 0.861793 6 C px + 46 -0.772009 10 C px 28 -0.714619 6 C py + 22 0.643822 4 H s 8 -0.582919 1 C py + 33 -0.575657 6 C pz 52 0.524895 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077939D+00 + MO Center= -8.9D-01, 2.8D-01, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.031348 9 H s 20 1.024047 3 H s + 50 0.872480 11 H s 22 -0.852363 4 H s + 38 0.650177 9 H s 19 -0.625452 3 H s + 9 0.576228 1 C pz 48 -0.535747 10 C pz + 49 -0.508580 11 H s 21 0.498994 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088217D+00 + MO Center= -2.0D-01, -2.3D-01, 1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.832999 5 H s 51 -0.685507 12 H s + 24 -0.650558 5 H s 32 -0.617244 6 C py + 31 -0.490803 6 C px 17 -0.473265 2 C py + 52 0.473064 12 H s 46 0.458511 10 C px + 7 -0.418327 1 C px 16 -0.416287 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111345D+00 + MO Center= 4.1D-01, -7.7D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936487 12 H s 24 0.905787 5 H s + 51 -0.807750 12 H s 23 -0.686248 5 H s + 31 0.682368 6 C px 37 -0.668510 8 H s + 35 -0.611033 7 H s 27 -0.419196 6 C px + 30 0.395624 6 C s 6 -0.386302 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147396D+00 + MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.867012 12 H s 47 0.805613 10 C py + 8 0.791644 1 C py 24 0.740328 5 H s + 46 0.622352 10 C px 45 0.587144 10 C s + 6 -0.537054 1 C s 50 -0.534286 11 H s + 21 -0.506476 4 H s 49 0.505589 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167603D+00 + MO Center= 2.0D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736796 2 C px 30 -1.660875 6 C s + 31 1.384422 6 C px 17 -1.363105 2 C py + 18 1.292091 2 C pz 15 0.715456 2 C s + 35 -0.708295 7 H s 37 -0.703533 8 H s + 6 0.689671 1 C s 45 0.692049 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424656D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296174 6 C s 26 -1.250787 6 C s + 11 -0.929801 2 C s 15 0.901693 2 C s + 16 -0.812846 2 C px 37 -0.619825 8 H s + 35 -0.593738 7 H s 41 -0.543871 10 C s + 2 -0.538939 1 C s 45 0.534578 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509370D+00 + MO Center= 6.3D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079536 2 C py 32 -2.219036 6 C py + 16 2.195569 2 C px 45 -1.457750 10 C s + 31 -1.389637 6 C px 18 -1.334361 2 C pz + 6 1.326245 1 C s 33 0.989330 6 C pz + 7 0.847623 1 C px 35 -0.777574 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742991D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.710506 6 C s 6 -1.993212 1 C s + 45 -1.836315 10 C s 15 -1.776054 2 C s + 16 -1.764863 2 C px 26 -1.306063 6 C s + 41 0.967419 10 C s 2 0.927000 1 C s + 31 -0.884399 6 C px 11 0.712292 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910252D+00 + MO Center= 5.1D-02, -6.5D-02, 2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.939766 2 C s 45 -2.772205 10 C s + 6 -2.584956 1 C s 30 -2.184188 6 C s + 11 -1.627368 2 C s 41 0.982684 10 C s + 2 0.917812 1 C s 7 -0.595264 1 C px + 31 0.565380 6 C px 52 0.494979 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034126D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.115987 1 C s 45 -3.936865 10 C s + 17 2.168087 2 C py 16 1.605126 2 C px + 2 -1.523188 1 C s 41 1.462962 10 C s + 18 -0.940198 2 C pz 32 -0.858206 6 C py + 7 0.757758 1 C px 47 0.701210 10 C py + + + center of mass + -------------- + x = 0.16106970 y = -0.23390357 z = 0.09581271 + + moments of inertia (a.u.) + ------------------ + 214.656742864432 -22.173661180273 -23.230617004337 + -22.173661180273 251.455697547948 78.468449891021 + -23.230617004337 78.468449891021 341.922650181895 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156473 -2.087243 -2.087243 4.018012 + 1 0 1 0 0.054958 3.509688 3.509688 -6.964418 + 1 0 0 1 -0.122151 -1.199729 -1.199729 2.277307 + + 2 2 0 0 -19.090431 -71.276302 -71.276302 123.462173 + 2 1 1 0 0.251951 -6.824214 -6.824214 13.900378 + 2 1 0 1 0.139095 -7.041514 -7.041514 14.222122 + 2 0 2 0 -19.367276 -60.830034 -60.830034 102.292792 + 2 0 1 1 -0.784547 24.620893 24.620893 -50.026333 + 2 0 0 2 -20.449905 -31.811500 -31.811500 43.173096 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.256027 -1.553346 0.368230 -0.000127 0.000415 0.000367 + 2 C 0.312605 -0.297365 0.233739 -0.000636 0.000178 0.001209 + 3 H -2.875166 -2.035627 -1.552744 0.001287 0.000941 0.000185 + 4 H -3.677931 -0.265528 1.158680 -0.000800 0.000015 -0.000788 + 5 H -2.210932 -3.281100 1.500027 -0.000150 0.000205 -0.000324 + 6 C 2.414730 -1.315929 1.185073 -0.000511 0.000054 0.000811 + 7 H 2.439025 -3.122970 2.158858 0.001816 -0.001055 -0.000613 + 8 H 4.226927 -0.383644 0.947609 -0.000616 0.000090 -0.001319 + 9 H -0.074092 1.729410 -3.255846 0.000429 -0.001083 0.000856 + 10 C 0.365328 2.142908 -1.270269 -0.000290 -0.000331 0.000582 + 11 H -1.052422 3.495329 -0.592487 0.000370 0.000711 -0.001086 + 12 H 2.222790 3.042105 -1.187435 -0.000772 -0.000140 0.000119 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.37265755049657 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 125.3 + Time prior to 1st pass: 125.3 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3728511244 -2.76D+02 3.05D-05 2.28D-06 125.4 + d= 0,ls=0.0,diis 2 -156.3728516054 -4.81D-07 1.36D-05 2.16D-07 125.4 + d= 0,ls=0.0,diis 3 -156.3728515930 1.24D-08 8.60D-06 3.23D-07 125.5 + + + Total DFT energy = -156.372851593046 + One electron energy = -444.613649080469 + Coulomb energy = 193.572826437599 + Exchange-Corr. energy = -24.589736921075 + Nuclear repulsion energy = 119.257707970899 + + Numeric. integr. density = 31.999993890921 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013012D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985528 2 C s 11 0.109954 2 C s + 15 -0.094799 2 C s 30 0.032908 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011303D+01 + MO Center= -9.7D-01, -5.1D-01, 5.2D-02, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.902621 1 C s 40 -0.398016 10 C s + 2 0.103943 1 C s 6 -0.089825 1 C s + 41 -0.047492 10 C s 45 0.045335 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011234D+01 + MO Center= -3.2D-02, 8.1D-01, -5.3D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.902120 10 C s 1 0.396925 1 C s + 41 0.101985 10 C s 45 -0.082772 10 C s + 2 0.043228 1 C s 6 -0.031055 1 C s + 10 0.025619 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010182D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985081 6 C s 26 0.106419 6 C s + 30 -0.080838 6 C s 15 0.025113 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029519D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333227 2 C s 6 0.240770 1 C s + 45 0.238955 10 C s 30 0.198250 6 C s + 11 0.171577 2 C s 10 -0.161964 2 C s + 26 0.113096 6 C s 25 -0.102439 6 C s + 1 -0.099730 1 C s 40 -0.100089 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901334D-01 + MO Center= -5.0D-01, 3.9D-02, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.483793 1 C s 45 -0.437792 10 C s + 1 -0.158590 1 C s 2 0.150000 1 C s + 40 0.143336 10 C s 41 -0.135213 10 C s + 13 -0.102878 2 C py 23 0.096422 5 H s + 12 -0.090373 2 C px 19 0.089831 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787318D-01 + MO Center= 4.5D-01, -1.8D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416106 6 C s 45 -0.328116 10 C s + 6 -0.252321 1 C s 26 0.172624 6 C s + 25 -0.163706 6 C s 12 0.156244 2 C px + 40 0.107100 10 C s 41 -0.102754 10 C s + 34 0.095277 7 H s 36 0.093949 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207948D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463743 2 C s 30 -0.282947 6 C s + 6 -0.188458 1 C s 45 -0.184186 10 C s + 27 -0.178470 6 C px 3 0.140516 1 C px + 43 -0.139635 10 C py 11 0.138747 2 C s + 10 -0.134480 2 C s 34 -0.127964 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513535D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.220722 6 C py 3 -0.174928 1 C px + 13 0.155761 2 C py 34 -0.149925 7 H s + 32 0.142490 6 C py 36 0.136645 8 H s + 27 0.129499 6 C px 12 0.127734 2 C px + 42 0.127646 10 C px 35 -0.120596 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.439084D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198274 1 C py 27 0.192402 6 C px + 12 -0.182338 2 C px 42 -0.180469 10 C px + 23 -0.155636 5 H s 51 -0.145133 12 H s + 8 0.142108 1 C py 46 -0.132715 10 C px + 30 0.124014 6 C s 43 -0.122042 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.299140D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210243 1 C pz 44 0.209182 10 C pz + 9 0.154412 1 C pz 48 0.154668 10 C pz + 38 -0.142324 9 H s 19 -0.141077 3 H s + 14 0.133944 2 C pz 21 0.133492 4 H s + 4 0.130976 1 C py 20 -0.130739 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.839846D-01 + MO Center= -7.2D-01, 2.4D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.241212 1 C pz 44 -0.232648 10 C pz + 9 0.192985 1 C pz 48 -0.185441 10 C pz + 38 0.171858 9 H s 19 -0.167068 3 H s + 39 0.156569 9 H s 21 0.154711 4 H s + 20 -0.151592 3 H s 43 -0.151284 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.692977D-01 + MO Center= 6.2D-02, -5.4D-02, 4.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.249268 10 C px 4 0.196006 1 C py + 46 0.196264 10 C px 51 0.175769 12 H s + 23 -0.170471 5 H s 52 0.165577 12 H s + 24 -0.161328 5 H s 28 -0.155202 6 C py + 8 0.154197 1 C py 5 -0.123959 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.653779D-01 + MO Center= -9.6D-02, -3.0D-02, -1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230145 2 C px 27 -0.209191 6 C px + 3 -0.204329 1 C px 42 -0.177009 10 C px + 7 -0.157413 1 C px 46 -0.151773 10 C px + 16 0.144648 2 C px 50 0.119565 11 H s + 22 0.114930 4 H s 31 -0.115383 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.339755D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227529 2 C py 43 -0.216038 10 C py + 3 -0.202060 1 C px 47 -0.168699 10 C py + 12 0.156690 2 C px 17 0.156642 2 C py + 7 -0.154995 1 C px 4 -0.153850 1 C py + 35 0.153322 7 H s 37 -0.154053 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.415027D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330185 6 C pz 29 0.304136 6 C pz + 18 0.269549 2 C pz 14 0.262747 2 C pz + 32 0.180038 6 C py 28 0.167261 6 C py + 13 0.156030 2 C py 17 0.152972 2 C py + 39 0.128577 9 H s 20 0.127786 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.529263D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554231 6 C pz 18 0.520088 2 C pz + 14 0.319921 2 C pz 17 0.312585 2 C py + 32 -0.306327 6 C py 29 -0.295541 6 C pz + 39 0.292156 9 H s 20 0.286712 3 H s + 22 -0.237074 4 H s 50 -0.224994 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199808D-01 + MO Center= -2.0D-01, 4.5D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.250290 1 C s 45 1.228374 10 C s + 52 -0.694632 12 H s 24 -0.672300 5 H s + 30 0.656179 6 C s 22 -0.647111 4 H s + 50 -0.634867 11 H s 20 -0.627122 3 H s + 39 -0.612200 9 H s 37 -0.544121 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.583112D-01 + MO Center= -1.2D-01, 2.3D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.850125 12 H s 46 0.815394 10 C px + 24 -0.722486 5 H s 50 0.705730 11 H s + 22 0.660203 4 H s 39 0.652659 9 H s + 37 -0.582064 8 H s 20 0.564965 3 H s + 8 -0.488522 1 C py 7 0.448165 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.664259D-01 + MO Center= 4.7D-01, -5.7D-01, 4.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.045185 7 H s 37 -0.855356 8 H s + 32 0.672186 6 C py 24 0.601232 5 H s + 6 0.562575 1 C s 45 -0.561067 10 C s + 8 0.542695 1 C py 22 -0.446692 4 H s + 20 -0.432023 3 H s 50 0.378266 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.835712D-01 + MO Center= -6.0D-01, 6.0D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.684205 1 C s 45 -1.571504 10 C s + 24 -0.899655 5 H s 20 -0.792436 3 H s + 39 0.784868 9 H s 52 0.751176 12 H s + 50 0.708210 11 H s 22 -0.699374 4 H s + 7 -0.294074 1 C px 37 0.295280 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.915362D-01 + MO Center= 6.2D-01, -3.6D-01, 8.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.504056 6 C s 35 -0.910637 7 H s + 37 -0.904734 8 H s 45 -0.822836 10 C s + 39 0.707482 9 H s 52 0.617193 12 H s + 24 0.573053 5 H s 6 -0.544881 1 C s + 20 0.502845 3 H s 22 -0.474143 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.993811D-01 + MO Center= -4.3D-01, -1.4D-01, 4.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.036980 6 C s 20 -0.909307 3 H s + 22 0.884460 4 H s 9 -0.868923 1 C pz + 50 0.732552 11 H s 35 -0.657366 7 H s + 48 -0.602288 10 C pz 39 -0.575350 9 H s + 37 -0.520820 8 H s 45 -0.475236 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.044536D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.083414 11 H s 39 1.052136 9 H s + 20 -0.911478 3 H s 22 0.882276 4 H s + 48 0.830796 10 C pz 9 -0.716756 1 C pz + 47 0.570597 10 C py 8 -0.416446 1 C py + 44 0.213337 10 C pz 46 -0.200964 10 C px + + Vector 25 Occ=0.000000D+00 E= 2.351442D-01 + MO Center= 2.6D-01, -6.5D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.089745 12 H s 24 1.010279 5 H s + 46 0.878165 10 C px 37 0.771290 8 H s + 35 -0.695253 7 H s 8 0.623617 1 C py + 22 -0.582091 4 H s 50 0.526079 11 H s + 7 -0.489036 1 C px 32 -0.473829 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.492882D-01 + MO Center= -2.5D-01, -3.6D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.845723 2 C s 6 -1.141723 1 C s + 45 -1.039607 10 C s 7 -0.941439 1 C px + 47 0.912767 10 C py 30 -0.688161 6 C s + 16 -0.604147 2 C px 8 -0.574134 1 C py + 48 -0.512776 10 C pz 18 -0.331030 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448777D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.798230 2 C py 7 1.298234 1 C px + 16 1.264857 2 C px 32 -1.148633 6 C py + 6 1.118334 1 C s 37 1.120753 8 H s + 45 -1.107186 10 C s 47 1.112522 10 C py + 35 -1.084490 7 H s 18 -0.798333 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.351611D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862326 6 C s 16 -2.581118 2 C px + 31 -2.393429 6 C px 15 -2.323447 2 C s + 18 -1.206843 2 C pz 17 1.198187 2 C py + 32 1.179340 6 C py 33 -1.094963 6 C pz + 8 -0.851683 1 C py 46 0.811838 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.491775D-01 + MO Center= -3.7D-01, 7.8D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.612241 10 C px 8 0.566068 1 C py + 42 0.465000 10 C px 4 -0.443232 1 C py + 9 -0.373719 1 C pz 23 0.369828 5 H s + 51 0.355210 12 H s 27 -0.310902 6 C px + 5 0.272362 1 C pz 47 -0.271765 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.913766D-01 + MO Center= -1.7D-01, -3.2D-01, 8.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.980875 1 C px 3 -0.633334 1 C px + 32 -0.611930 6 C py 47 0.523271 10 C py + 46 -0.439603 10 C px 16 0.434713 2 C px + 31 -0.409248 6 C px 48 -0.384622 10 C pz + 43 -0.347326 10 C py 34 -0.312896 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.009968D-01 + MO Center= 3.1D-01, -2.0D-01, 9.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.616455 10 C py 29 -0.578147 6 C pz + 9 0.552705 1 C pz 33 0.483683 6 C pz + 14 -0.423228 2 C pz 16 -0.359497 2 C px + 43 -0.351812 10 C py 7 -0.314270 1 C px + 48 0.291063 10 C pz 13 -0.282832 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110317D-01 + MO Center= 7.9D-02, 2.0D-01, -7.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.785174 10 C py 16 0.768121 2 C px + 15 -0.693607 2 C s 48 0.662002 10 C pz + 8 0.606991 1 C py 7 0.580724 1 C px + 43 0.521293 10 C py 18 0.462874 2 C pz + 30 -0.463227 6 C s 3 -0.443441 1 C px + + Vector 33 Occ=0.000000D+00 E= 7.676386D-01 + MO Center= -3.8D-01, 9.0D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.876059 1 C pz 48 -0.879550 10 C pz + 8 0.548107 1 C py 44 0.527002 10 C pz + 5 -0.511785 1 C pz 47 -0.497297 10 C py + 19 0.338185 3 H s 38 -0.338630 9 H s + 4 -0.331143 1 C py 21 -0.308632 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119451D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.821638 6 C pz 29 -0.719554 6 C pz + 32 0.494632 6 C py 28 -0.436764 6 C py + 18 -0.387929 2 C pz 14 0.377642 2 C pz + 17 -0.354377 2 C py 16 0.272023 2 C px + 48 -0.261305 10 C pz 13 0.257054 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.406800D-01 + MO Center= 9.7D-02, -1.9D-01, 9.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037025 2 C py 47 0.793013 10 C py + 7 0.642214 1 C px 13 -0.644393 2 C py + 16 0.584154 2 C px 48 -0.487835 10 C pz + 8 0.467584 1 C py 18 -0.447555 2 C pz + 34 0.430621 7 H s 23 0.383146 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.501740D-01 + MO Center= 1.1D+00, -6.3D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671295 8 H s 31 0.651983 6 C px + 7 0.556920 1 C px 34 -0.543914 7 H s + 12 -0.511210 2 C px 30 0.491894 6 C s + 27 -0.464966 6 C px 46 0.346153 10 C px + 16 0.321260 2 C px 33 0.303729 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.984246D-01 + MO Center= -8.0D-02, 8.3D-03, 2.8D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.568510 2 C px 18 1.335199 2 C pz + 30 -1.320552 6 C s 9 -0.975602 1 C pz + 46 -0.954100 10 C px 6 0.765353 1 C s + 45 0.738597 10 C s 48 -0.634995 10 C pz + 8 0.574137 1 C py 24 0.557506 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.327350D-01 + MO Center= -1.4D-01, -1.3D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.043105 1 C py 48 1.047933 10 C pz + 16 0.967760 2 C px 17 -0.957443 2 C py + 9 0.906454 1 C pz 18 -0.816440 2 C pz + 46 -0.754941 10 C px 47 0.725014 10 C py + 50 -0.674827 11 H s 22 -0.665197 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.729161D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959770 2 C px 30 -0.777196 6 C s + 18 0.538000 2 C pz 38 0.499537 9 H s + 19 0.493810 3 H s 21 0.483857 4 H s + 46 -0.484517 10 C px 49 0.483632 11 H s + 8 0.469750 1 C py 17 -0.467326 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.940058D-01 + MO Center= 1.3D-01, -1.2D-01, 2.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315544 10 C px 17 -1.048732 2 C py + 8 0.908262 1 C py 52 -0.781610 12 H s + 16 -0.777313 2 C px 24 0.770809 5 H s + 9 -0.743142 1 C pz 6 -0.713928 1 C s + 35 0.710065 7 H s 37 -0.703248 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042754D+00 + MO Center= -6.6D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.721792 3 H s 18 0.691268 2 C pz + 39 0.646298 9 H s 50 -0.626861 11 H s + 19 -0.584554 3 H s 38 -0.572822 9 H s + 22 -0.541545 4 H s 49 0.535411 11 H s + 21 0.527372 4 H s 14 -0.384669 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052919D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.445266 6 C py 35 1.298661 7 H s + 37 -1.254031 8 H s 31 0.890944 6 C px + 46 -0.770130 10 C px 28 -0.720886 6 C py + 22 0.596710 4 H s 33 -0.593910 6 C pz + 8 -0.579774 1 C py 24 -0.511807 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077771D+00 + MO Center= -9.2D-01, 3.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.016956 3 H s 39 -1.020644 9 H s + 50 0.892997 11 H s 22 -0.875987 4 H s + 38 0.639358 9 H s 19 -0.620932 3 H s + 9 0.582448 1 C pz 48 -0.548869 10 C pz + 49 -0.526174 11 H s 21 0.517025 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087669D+00 + MO Center= -1.6D-01, -1.9D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.822292 5 H s 51 -0.708734 12 H s + 24 -0.641602 5 H s 32 -0.603340 6 C py + 52 0.505154 12 H s 17 -0.483407 2 C py + 31 -0.470421 6 C px 46 0.449515 10 C px + 16 -0.415054 2 C px 7 -0.409181 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110854D+00 + MO Center= 3.9D-01, -1.1D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.941721 12 H s 24 0.915983 5 H s + 51 -0.799569 12 H s 23 -0.704706 5 H s + 31 0.684213 6 C px 37 -0.666626 8 H s + 35 -0.605619 7 H s 27 -0.419240 6 C px + 30 0.388623 6 C s 6 -0.370781 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146903D+00 + MO Center= -6.6D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.862235 12 H s 8 0.798671 1 C py + 47 0.786229 10 C py 24 0.750056 5 H s + 46 0.631745 10 C px 45 0.587356 10 C s + 6 -0.539781 1 C s 50 -0.517990 11 H s + 21 -0.504458 4 H s 49 0.500756 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167514D+00 + MO Center= 2.1D-01, -1.9D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738916 2 C px 30 -1.659777 6 C s + 31 1.387349 6 C px 17 -1.355105 2 C py + 18 1.307874 2 C pz 15 0.716494 2 C s + 35 -0.713007 7 H s 37 -0.710988 8 H s + 6 0.691566 1 C s 45 0.689478 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424178D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.293990 6 C s 26 -1.249530 6 C s + 11 -0.930635 2 C s 15 0.903125 2 C s + 16 -0.810186 2 C px 37 -0.617443 8 H s + 35 -0.594876 7 H s 41 -0.543815 10 C s + 2 -0.539287 1 C s 45 0.529924 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510471D+00 + MO Center= 6.4D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082723 2 C py 32 -2.211366 6 C py + 16 2.191856 2 C px 45 -1.439542 10 C s + 31 -1.403721 6 C px 18 -1.340478 2 C pz + 6 1.332075 1 C s 33 0.986499 6 C pz + 7 0.854713 1 C px 35 -0.771082 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742301D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716593 6 C s 6 -1.975810 1 C s + 45 -1.847903 10 C s 15 -1.779921 2 C s + 16 -1.747261 2 C px 26 -1.308244 6 C s + 41 0.964463 10 C s 2 0.926865 1 C s + 31 -0.896199 6 C px 11 0.713673 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910996D+00 + MO Center= 4.7D-02, -7.3D-02, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938691 2 C s 45 -2.754752 10 C s + 6 -2.606771 1 C s 30 -2.183810 6 C s + 11 -1.625740 2 C s 41 0.977071 10 C s + 2 0.927769 1 C s 7 -0.598804 1 C px + 31 0.568215 6 C px 52 0.498041 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034721D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.108459 1 C s 45 -3.960131 10 C s + 17 2.185562 2 C py 16 1.607270 2 C px + 2 -1.517442 1 C s 41 1.467466 10 C s + 18 -0.951216 2 C pz 32 -0.866199 6 C py + 7 0.758965 1 C px 47 0.704524 10 C py + + + center of mass + -------------- + x = 0.16179997 y = -0.23567548 z = 0.09112518 + + moments of inertia (a.u.) + ------------------ + 215.119946996755 -22.234570139823 -23.426101828311 + -22.234570139823 251.445421450179 78.687798322399 + -23.426101828311 78.687798322399 341.821737625145 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157735 -2.094807 -2.094807 4.031878 + 1 0 1 0 0.059483 3.532681 3.532681 -7.005880 + 1 0 0 1 -0.114174 -1.139093 -1.139093 2.164012 + + 2 2 0 0 -19.096016 -71.187324 -71.187324 123.278632 + 2 1 1 0 0.257852 -6.840162 -6.840162 13.938177 + 2 1 0 1 0.155525 -7.097116 -7.097116 14.349756 + 2 0 2 0 -19.377028 -60.901070 -60.901070 102.425111 + 2 0 1 1 -0.792963 24.678860 24.678860 -50.150682 + 2 0 0 2 -20.432954 -31.893824 -31.893824 43.354695 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252895 -1.557570 0.364948 -0.000121 0.000341 0.000348 + 2 C 0.316099 -0.303446 0.218033 -0.000623 0.000112 0.001001 + 3 H -2.897331 -2.021769 -1.551903 0.001168 0.000879 0.000206 + 4 H -3.660696 -0.272882 1.185442 -0.000627 0.000068 -0.000682 + 5 H -2.198064 -3.294662 1.482210 -0.000117 0.000171 -0.000284 + 6 C 2.414364 -1.315524 1.185441 -0.000458 0.000034 0.000840 + 7 H 2.429962 -3.116857 2.170748 0.001676 -0.001101 -0.000417 + 8 H 4.228364 -0.382864 0.961674 -0.000462 0.000119 -0.001081 + 9 H -0.125668 1.758706 -3.256718 0.000286 -0.000592 0.000517 + 10 C 0.363597 2.143140 -1.276611 -0.000304 -0.000318 0.000388 + 11 H -1.023949 3.503783 -0.553490 0.000334 0.000542 -0.000997 + 12 H 2.232267 3.021063 -1.224811 -0.000753 -0.000255 0.000161 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.37285159304554 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 125.7 + Time prior to 1st pass: 125.7 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3730116918 -2.76D+02 3.05D-05 1.69D-06 125.8 + d= 0,ls=0.0,diis 2 -156.3730119056 -2.14D-07 2.21D-05 9.99D-07 125.8 + d= 0,ls=0.0,diis 3 -156.3730119771 -7.15D-08 9.87D-06 4.63D-07 125.9 + + + Total DFT energy = -156.373011977106 + One electron energy = -444.610628532606 + Coulomb energy = 193.571257756759 + Exchange-Corr. energy = -24.589725727123 + Nuclear repulsion energy = 119.256084525863 + + Numeric. integr. density = 31.999994545173 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013007D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985523 2 C s 11 0.109949 2 C s + 15 -0.094811 2 C s 30 0.032953 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011302D+01 + MO Center= -9.1D-01, -4.2D-01, 1.3D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.879545 1 C s 40 -0.446787 10 C s + 2 0.101415 1 C s 6 -0.087979 1 C s + 41 -0.052999 10 C s 45 0.049814 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011239D+01 + MO Center= -9.0D-02, 7.3D-01, -5.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.878988 10 C s 1 0.445721 1 C s + 41 0.099244 10 C s 45 -0.080263 10 C s + 2 0.048852 1 C s 6 -0.035864 1 C s + 10 0.026352 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010180D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985082 6 C s 26 0.106420 6 C s + 30 -0.080868 6 C s 15 0.025129 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029419D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333055 2 C s 6 0.240583 1 C s + 45 0.239070 10 C s 30 0.198444 6 C s + 11 0.171644 2 C s 10 -0.161985 2 C s + 26 0.113175 6 C s 25 -0.102519 6 C s + 1 -0.099733 1 C s 40 -0.100008 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901605D-01 + MO Center= -4.9D-01, 5.5D-02, -1.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.480018 1 C s 45 -0.442519 10 C s + 1 -0.157331 1 C s 2 0.148786 1 C s + 40 0.144904 10 C s 41 -0.136742 10 C s + 13 -0.104351 2 C py 23 0.095888 5 H s + 51 -0.090617 12 H s 19 0.088895 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787059D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416386 6 C s 45 -0.321563 10 C s + 6 -0.259770 1 C s 26 0.172779 6 C s + 25 -0.163845 6 C s 12 0.157331 2 C px + 40 0.105002 10 C s 41 -0.100799 10 C s + 34 0.095272 7 H s 36 0.094189 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207638D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463753 2 C s 30 -0.282825 6 C s + 6 -0.188111 1 C s 45 -0.184585 10 C s + 27 -0.178008 6 C px 3 0.140340 1 C px + 43 -0.139904 10 C py 11 0.138791 2 C s + 10 -0.134499 2 C s 34 -0.127649 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514258D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.218970 6 C py 3 -0.174685 1 C px + 13 0.157191 2 C py 34 -0.148658 7 H s + 32 0.141388 6 C py 36 0.138202 8 H s + 27 0.133423 6 C px 12 0.124697 2 C px + 42 0.124853 10 C px 35 -0.119733 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.438421D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197975 1 C py 27 0.189908 6 C px + 12 -0.184959 2 C px 42 -0.183427 10 C px + 23 -0.154783 5 H s 51 -0.146275 12 H s + 8 0.141798 1 C py 46 -0.134862 10 C px + 30 0.124535 6 C s 16 -0.122096 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.299428D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210902 1 C pz 44 0.210397 10 C pz + 9 0.155032 1 C pz 48 0.155476 10 C pz + 38 -0.141094 9 H s 19 -0.139939 3 H s + 14 0.134289 2 C pz 21 0.134417 4 H s + 49 0.132691 11 H s 4 0.129790 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.840686D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240320 1 C pz 44 -0.233838 10 C pz + 9 0.192276 1 C pz 48 -0.186631 10 C pz + 38 0.169322 9 H s 19 -0.165672 3 H s + 21 0.156780 4 H s 39 0.154125 9 H s + 49 -0.152918 11 H s 20 -0.150370 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.692578D-01 + MO Center= 5.6D-02, -7.7D-02, 4.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.246856 10 C px 4 0.196116 1 C py + 46 0.194276 10 C px 51 0.175006 12 H s + 23 -0.172132 5 H s 52 0.164972 12 H s + 24 -0.162849 5 H s 8 0.154515 1 C py + 28 -0.154309 6 C py 5 -0.126993 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.652231D-01 + MO Center= -8.5D-02, -2.3D-02, -3.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229628 2 C px 27 -0.207274 6 C px + 3 -0.203822 1 C px 42 -0.179441 10 C px + 7 -0.157170 1 C px 46 -0.153729 10 C px + 16 0.144402 2 C px 50 0.117653 11 H s + 31 -0.114110 6 C px 22 0.112806 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.340949D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227541 2 C py 43 -0.217714 10 C py + 3 -0.202945 1 C px 47 -0.170068 10 C py + 12 0.157009 2 C px 17 0.156728 2 C py + 7 -0.155628 1 C px 35 0.153361 7 H s + 37 -0.153899 8 H s 4 -0.152546 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.415771D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328090 6 C pz 29 0.302379 6 C pz + 18 0.268304 2 C pz 14 0.262789 2 C pz + 32 0.182535 6 C py 28 0.169276 6 C py + 13 0.155908 2 C py 17 0.153857 2 C py + 20 0.127164 3 H s 39 0.127788 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.544284D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551877 6 C pz 18 0.521364 2 C pz + 14 0.319604 2 C pz 17 0.312059 2 C py + 32 -0.310217 6 C py 29 -0.294803 6 C pz + 39 0.284336 9 H s 20 0.280291 3 H s + 22 -0.243511 4 H s 50 -0.234167 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199587D-01 + MO Center= -2.0D-01, 3.7D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.247374 1 C s 45 1.229796 10 C s + 52 -0.694955 12 H s 24 -0.676211 5 H s + 30 0.658570 6 C s 22 -0.641513 4 H s + 50 -0.631317 11 H s 20 -0.626924 3 H s + 39 -0.614702 9 H s 37 -0.541177 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581418D-01 + MO Center= -1.4D-01, 2.0D-01, -1.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.839142 12 H s 46 0.812972 10 C px + 24 -0.732206 5 H s 50 0.696363 11 H s + 39 0.660401 9 H s 22 0.654576 4 H s + 20 0.585081 3 H s 37 -0.563014 8 H s + 8 -0.496569 1 C py 7 0.446224 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.663336D-01 + MO Center= 5.0D-01, -5.5D-01, 3.9D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.030805 7 H s 37 -0.875270 8 H s + 32 0.667951 6 C py 24 0.591060 5 H s + 6 0.556817 1 C s 45 -0.556116 10 C s + 8 0.537881 1 C py 22 -0.433518 4 H s + 20 -0.424594 3 H s 52 -0.399327 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.834985D-01 + MO Center= -6.0D-01, 8.8D-02, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.678407 1 C s 45 -1.585893 10 C s + 24 -0.882796 5 H s 20 -0.779890 3 H s + 39 0.780194 9 H s 52 0.763453 12 H s + 22 -0.719618 4 H s 50 0.717717 11 H s + 7 -0.300194 1 C px 47 -0.292342 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.925466D-01 + MO Center= 7.0D-01, -4.2D-01, 1.6D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.573409 6 C s 35 -0.951213 7 H s + 37 -0.932584 8 H s 45 -0.816867 10 C s + 39 0.642675 9 H s 52 0.636397 12 H s + 24 0.603641 5 H s 6 -0.595413 1 C s + 20 0.474527 3 H s 22 -0.421442 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.987223D-01 + MO Center= -4.7D-01, -2.3D-02, -2.6D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.948332 6 C s 20 -0.889735 3 H s + 22 0.886141 4 H s 9 -0.853755 1 C pz + 50 0.795843 11 H s 48 -0.663243 10 C pz + 39 -0.656656 9 H s 35 -0.596573 7 H s + 37 -0.486806 8 H s 45 -0.437580 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.043200D-01 + MO Center= -8.3D-01, 4.6D-01, -5.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.056532 11 H s 39 -1.036257 9 H s + 20 0.942422 3 H s 22 -0.917743 4 H s + 48 -0.820782 10 C pz 9 0.746422 1 C pz + 47 -0.544270 10 C py 8 0.434696 1 C py + 44 -0.211134 10 C pz 5 0.195231 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352736D-01 + MO Center= 2.6D-01, -9.3D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.084573 12 H s 24 1.019643 5 H s + 46 0.880144 10 C px 37 0.768820 8 H s + 35 -0.704360 7 H s 8 0.612196 1 C py + 22 -0.558973 4 H s 50 0.517140 11 H s + 7 -0.503120 1 C px 32 -0.477976 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.492067D-01 + MO Center= -2.5D-01, 1.4D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.846191 2 C s 6 -1.133361 1 C s + 45 -1.049168 10 C s 7 -0.931439 1 C px + 47 0.920045 10 C py 30 -0.686867 6 C s + 16 -0.603515 2 C px 8 -0.583636 1 C py + 48 -0.513528 10 C pz 18 -0.321104 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448575D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.801523 2 C py 7 1.299951 1 C px + 16 1.266217 2 C px 32 -1.147881 6 C py + 6 1.120622 1 C s 37 1.117786 8 H s + 45 -1.111238 10 C s 47 1.112894 10 C py + 35 -1.088528 7 H s 18 -0.798635 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.356840D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.860025 6 C s 16 -2.571214 2 C px + 31 -2.390509 6 C px 15 -2.326053 2 C s + 18 -1.218989 2 C pz 17 1.200071 2 C py + 32 1.167944 6 C py 33 -1.116177 6 C pz + 8 -0.848543 1 C py 46 0.812601 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490392D-01 + MO Center= -3.7D-01, 8.2D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.617977 10 C px 8 0.570851 1 C py + 42 0.467765 10 C px 4 -0.446394 1 C py + 9 -0.369760 1 C pz 23 0.368247 5 H s + 51 0.356731 12 H s 27 -0.305512 6 C px + 5 0.271369 1 C pz 47 -0.268254 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.916933D-01 + MO Center= -1.4D-01, -2.8D-01, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.962206 1 C px 3 -0.619071 1 C px + 32 -0.609611 6 C py 47 0.552548 10 C py + 46 -0.428393 10 C px 31 -0.412952 6 C px + 16 0.404371 2 C px 48 -0.397517 10 C pz + 43 -0.366312 10 C py 17 0.317078 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014581D-01 + MO Center= 3.2D-01, -2.3D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.575398 6 C pz 9 0.545358 1 C pz + 47 0.543544 10 C py 33 0.485860 6 C pz + 14 -0.439732 2 C pz 48 0.345361 10 C pz + 43 -0.307249 10 C py 16 -0.294577 2 C px + 7 -0.288984 1 C px 13 -0.287369 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.106258D-01 + MO Center= 4.0D-02, 1.8D-01, -8.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.814893 10 C py 16 0.806717 2 C px + 15 -0.706018 2 C s 48 0.630959 10 C pz + 7 0.626422 1 C px 8 0.604278 1 C py + 43 0.536830 10 C py 30 -0.482997 6 C s + 3 -0.473960 1 C px 18 0.467626 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677574D-01 + MO Center= -3.8D-01, 8.5D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.880157 1 C pz 48 -0.880168 10 C pz + 8 0.542354 1 C py 44 0.523840 10 C pz + 5 -0.513771 1 C pz 47 -0.504486 10 C py + 19 0.334511 3 H s 38 -0.333750 9 H s + 4 -0.324719 1 C py 21 -0.312862 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124355D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.826606 6 C pz 29 -0.721217 6 C pz + 32 0.495438 6 C py 28 -0.435195 6 C py + 18 -0.420176 2 C pz 14 0.391551 2 C pz + 17 -0.342200 2 C py 13 0.256264 2 C py + 38 -0.251802 9 H s 19 -0.245145 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.412544D-01 + MO Center= 7.0D-02, -1.7D-01, 7.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.036687 2 C py 47 0.799181 10 C py + 7 0.653200 1 C px 13 -0.641683 2 C py + 16 0.607457 2 C px 48 -0.481604 10 C pz + 8 0.478514 1 C py 18 -0.452087 2 C pz + 34 0.409347 7 H s 23 0.386206 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.498025D-01 + MO Center= 1.2D+00, -6.5D-01, 5.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.674138 8 H s 31 0.655834 6 C px + 34 -0.558005 7 H s 7 0.537809 1 C px + 12 -0.499599 2 C px 30 0.499735 6 C s + 27 -0.468012 6 C px 46 0.343036 10 C px + 33 0.305722 6 C pz 16 0.297148 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.994060D-01 + MO Center= -9.0D-02, 5.9D-03, -1.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.656149 2 C px 30 -1.384251 6 C s + 18 1.250135 2 C pz 46 -1.024578 10 C px + 9 -0.911001 1 C pz 6 0.787053 1 C s + 45 0.760175 10 C s 8 0.649112 1 C py + 24 0.576950 5 H s 52 0.567414 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.314523D-01 + MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.108182 10 C pz 9 0.994873 1 C pz + 8 0.980677 1 C py 18 -0.931051 2 C pz + 17 -0.922072 2 C py 16 0.818001 2 C px + 47 0.736196 10 C py 46 -0.651352 10 C px + 50 -0.649135 11 H s 22 -0.640336 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.727551D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.958703 2 C px 30 -0.773978 6 C s + 18 0.523801 2 C pz 38 0.498500 9 H s + 19 0.493127 3 H s 46 -0.488936 10 C px + 21 0.485459 4 H s 49 0.486001 11 H s + 8 0.466217 1 C py 17 -0.468154 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.938664D-01 + MO Center= 1.2D-01, -1.2D-01, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319513 10 C px 17 -1.049811 2 C py + 8 0.917769 1 C py 52 -0.778409 12 H s + 16 -0.769305 2 C px 24 0.770802 5 H s + 9 -0.731713 1 C pz 6 -0.712080 1 C s + 35 0.706887 7 H s 37 -0.702060 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043170D+00 + MO Center= -7.0D-01, 2.2D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.712121 3 H s 18 0.688242 2 C pz + 39 0.642511 9 H s 50 -0.630484 11 H s + 19 -0.584859 3 H s 22 -0.575276 4 H s + 38 -0.569903 9 H s 21 0.541122 4 H s + 49 0.542661 11 H s 14 -0.385020 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052937D+00 + MO Center= 8.8D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453374 6 C py 35 1.307336 7 H s + 37 -1.273887 8 H s 31 0.921183 6 C px + 46 -0.767936 10 C px 28 -0.724208 6 C py + 33 -0.608452 6 C pz 8 -0.573412 1 C py + 22 0.549681 4 H s 24 -0.512011 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077682D+00 + MO Center= -9.5D-01, 3.4D-01, -6.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.010862 9 H s 20 1.005028 3 H s + 50 0.912577 11 H s 22 -0.896728 4 H s + 38 0.629824 9 H s 19 -0.612490 3 H s + 9 0.586484 1 C pz 48 -0.560762 10 C pz + 49 -0.543649 11 H s 21 0.533278 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087112D+00 + MO Center= -1.4D-01, -1.5D-01, 8.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.809402 5 H s 51 -0.728031 12 H s + 24 -0.627918 5 H s 32 -0.590409 6 C py + 52 0.529605 12 H s 17 -0.492837 2 C py + 31 -0.450604 6 C px 46 0.444627 10 C px + 16 -0.410707 2 C px 7 -0.397836 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110567D+00 + MO Center= 3.6D-01, -1.5D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.941696 12 H s 24 0.927962 5 H s + 51 -0.789921 12 H s 23 -0.723544 5 H s + 31 0.678207 6 C px 37 -0.658796 8 H s + 35 -0.603755 7 H s 27 -0.416938 6 C px + 30 0.389132 6 C s 6 -0.357515 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146238D+00 + MO Center= -6.6D-01, 3.2D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.858137 12 H s 8 0.800101 1 C py + 47 0.772013 10 C py 24 0.761828 5 H s + 46 0.635949 10 C px 45 0.580047 10 C s + 6 -0.543161 1 C s 50 -0.503186 11 H s + 21 -0.498621 4 H s 49 0.495907 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167347D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738983 2 C px 30 -1.657974 6 C s + 31 1.391555 6 C px 17 -1.347104 2 C py + 18 1.322614 2 C pz 35 -0.719895 7 H s + 15 0.716053 2 C s 37 -0.717815 8 H s + 6 0.686759 1 C s 45 0.689057 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423844D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291827 6 C s 26 -1.248868 6 C s + 11 -0.931011 2 C s 15 0.903985 2 C s + 16 -0.805367 2 C px 37 -0.615413 8 H s + 35 -0.597125 7 H s 41 -0.543408 10 C s + 2 -0.539968 1 C s 45 0.525983 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511973D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087836 2 C py 32 -2.203286 6 C py + 16 2.189196 2 C px 31 -1.424510 6 C px + 45 -1.425182 10 C s 18 -1.347691 2 C pz + 6 1.339923 1 C s 33 0.983138 6 C pz + 7 0.860358 1 C px 35 -0.764483 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742166D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.722748 6 C s 6 -1.959779 1 C s + 45 -1.857604 10 C s 15 -1.785117 2 C s + 16 -1.727283 2 C px 26 -1.310175 6 C s + 41 0.960130 10 C s 2 0.928630 1 C s + 31 -0.910362 6 C px 18 -0.726406 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911591D+00 + MO Center= 4.5D-02, -8.0D-02, 2.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940013 2 C s 45 -2.740359 10 C s + 6 -2.625136 1 C s 30 -2.184400 6 C s + 11 -1.624521 2 C s 41 0.972809 10 C s + 2 0.935704 1 C s 7 -0.601874 1 C px + 31 0.571751 6 C px 52 0.499948 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.035076D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.101716 1 C s 45 -3.984494 10 C s + 17 2.204727 2 C py 16 1.608331 2 C px + 2 -1.511546 1 C s 41 1.472333 10 C s + 18 -0.961804 2 C pz 32 -0.870375 6 C py + 7 0.760095 1 C px 47 0.710750 10 C py + + + center of mass + -------------- + x = 0.16331764 y = -0.23726953 z = 0.08738205 + + moments of inertia (a.u.) + ------------------ + 215.522614015360 -22.400953105476 -23.593206251271 + -22.400953105476 251.288929823644 78.821334607983 + -23.593206251271 78.821334607983 341.644762997103 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158920 -2.115023 -2.115023 4.071127 + 1 0 1 0 0.064029 3.554719 3.554719 -7.045409 + 1 0 0 1 -0.105585 -1.094679 -1.094679 2.083774 + + 2 2 0 0 -19.102393 -71.075698 -71.075698 123.049004 + 2 1 1 0 0.269955 -6.887748 -6.887748 14.045451 + 2 1 0 1 0.170048 -7.147020 -7.147020 14.464088 + 2 0 2 0 -19.389410 -60.969637 -60.969637 102.549865 + 2 0 1 1 -0.796011 24.713772 24.713772 -50.223555 + 2 0 0 2 -20.414798 -31.959505 -31.959505 43.504211 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.248967 -1.561848 0.361490 -0.000060 0.000286 0.000251 + 2 C 0.320070 -0.308606 0.203253 -0.000593 0.000087 0.000716 + 3 H -2.920298 -2.009644 -1.550007 0.000918 0.000720 0.000198 + 4 H -3.642696 -0.281847 1.212851 -0.000426 0.000078 -0.000563 + 5 H -2.183044 -3.307828 1.464380 -0.000068 0.000178 -0.000262 + 6 C 2.413641 -1.315059 1.186233 -0.000389 0.000018 0.000634 + 7 H 2.416349 -3.108776 2.184997 0.001370 -0.000890 -0.000251 + 8 H 4.229788 -0.382901 0.978323 -0.000355 0.000127 -0.000830 + 9 H -0.170925 1.782267 -3.253446 0.000278 -0.000475 0.000347 + 10 C 0.364069 2.143793 -1.280832 -0.000286 -0.000274 0.000303 + 11 H -0.993449 3.511477 -0.514148 0.000319 0.000413 -0.000698 + 12 H 2.242523 3.002159 -1.260035 -0.000709 -0.000267 0.000154 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.37301197710599 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 126.1 + Time prior to 1st pass: 126.1 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3731340512 -2.76D+02 2.34D-05 8.77D-07 126.2 + d= 0,ls=0.0,diis 2 -156.3731341098 -5.86D-08 1.72D-05 7.90D-07 126.2 + d= 0,ls=0.0,diis 3 -156.3731341904 -8.07D-08 6.30D-06 1.80D-07 126.2 + + + Total DFT energy = -156.373134190434 + One electron energy = -444.601393938045 + Coulomb energy = 193.566468720135 + Exchange-Corr. energy = -24.589654553176 + Nuclear repulsion energy = 119.251445580651 + + Numeric. integr. density = 31.999994928923 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013005D+01 + MO Center= 1.7D-01, -1.7D-01, 9.9D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985519 2 C s 11 0.109946 2 C s + 15 -0.094824 2 C s 30 0.033006 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011301D+01 + MO Center= -8.2D-01, -3.1D-01, -4.2D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.845043 1 C s 40 -0.509121 10 C s + 2 0.097605 1 C s 6 -0.085108 1 C s + 41 -0.060021 10 C s 45 0.055477 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011244D+01 + MO Center= -1.7D-01, 6.1D-01, -4.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.844415 10 C s 1 0.508098 1 C s + 41 0.095167 10 C s 45 -0.076559 10 C s + 2 0.056054 1 C s 6 -0.042073 1 C s + 10 0.027100 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010176D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985085 6 C s 26 0.106424 6 C s + 30 -0.080893 6 C s 15 0.025142 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029177D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333009 2 C s 6 0.240273 1 C s + 45 0.239183 10 C s 30 0.198638 6 C s + 11 0.171708 2 C s 10 -0.162014 2 C s + 26 0.113331 6 C s 25 -0.102662 6 C s + 1 -0.099697 1 C s 40 -0.099898 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901943D-01 + MO Center= -4.8D-01, 7.4D-02, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.475281 1 C s 45 -0.447983 10 C s + 1 -0.155775 1 C s 2 0.147298 1 C s + 40 0.146732 10 C s 41 -0.138533 10 C s + 13 -0.106059 2 C py 23 0.095223 5 H s + 51 -0.091405 12 H s 19 0.087761 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786491D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416645 6 C s 45 -0.313709 10 C s + 6 -0.268793 1 C s 26 0.172866 6 C s + 25 -0.163933 6 C s 12 0.158555 2 C px + 40 0.102484 10 C s 41 -0.098447 10 C s + 34 0.095238 7 H s 36 0.094441 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207480D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463796 2 C s 30 -0.282842 6 C s + 6 -0.187576 1 C s 45 -0.185022 10 C s + 27 -0.177496 6 C px 3 0.140072 1 C px + 43 -0.140165 10 C py 11 0.138829 2 C s + 10 -0.134518 2 C s 34 -0.127301 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.515286D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.217005 6 C py 3 -0.174384 1 C px + 13 0.158738 2 C py 34 -0.147244 7 H s + 32 0.140145 6 C py 36 0.139859 8 H s + 27 0.137727 6 C px 12 0.121365 2 C px + 42 0.121725 10 C px 35 -0.118751 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.437311D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197438 1 C py 12 -0.187765 2 C px + 27 0.187154 6 C px 42 -0.186710 10 C px + 23 -0.153675 5 H s 51 -0.147542 12 H s + 8 0.141345 1 C py 46 -0.137249 10 C px + 30 0.124809 6 C s 16 -0.124106 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.299091D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.211653 1 C pz 44 0.211483 10 C pz + 9 0.155736 1 C pz 48 0.156204 10 C pz + 38 -0.139861 9 H s 19 -0.138841 3 H s + 21 0.135368 4 H s 14 0.134670 2 C pz + 49 0.134261 11 H s 4 0.128588 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.841436D-01 + MO Center= -7.3D-01, 2.6D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.239370 1 C pz 44 -0.235013 10 C pz + 9 0.191541 1 C pz 48 -0.187777 10 C pz + 38 0.166825 9 H s 19 -0.164192 3 H s + 21 0.158708 4 H s 49 -0.155919 11 H s + 39 0.151759 9 H s 20 -0.149079 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.692133D-01 + MO Center= 5.2D-02, -9.4D-02, 3.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245163 10 C px 4 0.196085 1 C py + 46 0.192914 10 C px 51 0.174460 12 H s + 23 -0.173351 5 H s 24 -0.163975 5 H s + 52 0.164603 12 H s 8 0.154640 1 C py + 28 -0.153905 6 C py 5 -0.129459 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.650523D-01 + MO Center= -8.0D-02, -2.3D-02, -3.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.228952 2 C px 27 -0.205740 6 C px + 3 -0.203654 1 C px 42 -0.180554 10 C px + 7 -0.157237 1 C px 46 -0.154618 10 C px + 16 0.144017 2 C px 50 0.115399 11 H s + 31 -0.113165 6 C px 22 0.111057 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.342366D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227518 2 C py 43 -0.219261 10 C py + 3 -0.203783 1 C px 47 -0.171322 10 C py + 12 0.157351 2 C px 7 -0.156198 1 C px + 17 0.156812 2 C py 35 0.153431 7 H s + 37 -0.153744 8 H s 4 -0.151266 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416352D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325873 6 C pz 29 0.300520 6 C pz + 18 0.267035 2 C pz 14 0.262807 2 C pz + 32 0.185076 6 C py 28 0.171364 6 C py + 13 0.155767 2 C py 17 0.154767 2 C py + 20 0.126496 3 H s 39 0.127004 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.555972D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.549318 6 C pz 18 0.522532 2 C pz + 14 0.319226 2 C pz 32 -0.314124 6 C py + 17 0.311480 2 C py 29 -0.293921 6 C pz + 39 0.276454 9 H s 20 0.273566 3 H s + 22 -0.249706 4 H s 50 -0.242977 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199600D-01 + MO Center= -1.9D-01, 2.8D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244341 1 C s 45 1.231690 10 C s + 52 -0.695307 12 H s 24 -0.681382 5 H s + 30 0.660282 6 C s 22 -0.635293 4 H s + 20 -0.626118 3 H s 50 -0.627984 11 H s + 39 -0.616976 9 H s 37 -0.537299 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580551D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.825329 12 H s 46 -0.807727 10 C px + 24 0.745216 5 H s 50 -0.685390 11 H s + 39 -0.665272 9 H s 22 -0.653253 4 H s + 20 -0.606655 3 H s 37 0.536415 8 H s + 8 0.508066 1 C py 7 -0.445325 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.662286D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.012090 7 H s 37 -0.898652 8 H s + 32 0.661525 6 C py 24 0.574507 5 H s + 6 0.551456 1 C s 45 -0.550827 10 C s + 8 0.529015 1 C py 52 -0.429453 12 H s + 22 -0.416350 4 H s 20 -0.414225 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.833765D-01 + MO Center= -5.9D-01, 1.2D-01, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.669376 1 C s 45 -1.601831 10 C s + 24 -0.863004 5 H s 39 0.774905 9 H s + 52 0.777651 12 H s 20 -0.769258 3 H s + 22 -0.736777 4 H s 50 0.728259 11 H s + 7 -0.305597 1 C px 47 -0.299458 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.934653D-01 + MO Center= 8.4D-01, -5.0D-01, 2.7D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.669837 6 C s 35 -1.004926 7 H s + 37 -0.980664 8 H s 45 -0.822294 10 C s + 6 -0.662273 1 C s 52 0.665439 12 H s + 24 0.643256 5 H s 39 0.543140 9 H s + 20 0.412384 3 H s 8 0.372695 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.981464D-01 + MO Center= -5.8D-01, 1.0D-01, -1.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.908432 4 H s 20 0.893716 3 H s + 9 0.852702 1 C pz 50 -0.855597 11 H s + 30 -0.782934 6 C s 39 0.748337 9 H s + 48 0.726792 10 C pz 35 0.489350 7 H s + 47 0.437439 10 C py 37 0.409439 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.041442D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.034372 11 H s 39 -1.021566 9 H s + 20 0.963839 3 H s 22 -0.944897 4 H s + 48 -0.812913 10 C pz 9 0.767887 1 C pz + 47 -0.520837 10 C py 8 0.449060 1 C py + 44 -0.209544 10 C pz 5 0.200264 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.353757D-01 + MO Center= 2.6D-01, -1.2D-01, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.076650 12 H s 24 1.029434 5 H s + 46 0.880252 10 C px 37 0.764536 8 H s + 35 -0.716565 7 H s 8 0.601083 1 C py + 22 -0.536939 4 H s 7 -0.518501 1 C px + 50 0.507637 11 H s 32 -0.482317 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.491088D-01 + MO Center= -2.4D-01, 7.3D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.845964 2 C s 6 -1.120756 1 C s + 45 -1.059232 10 C s 47 0.927256 10 C py + 7 -0.919848 1 C px 30 -0.688540 6 C s + 16 -0.600448 2 C px 8 -0.593095 1 C py + 48 -0.514710 10 C pz 18 -0.311096 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448732D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.805432 2 C py 7 1.301796 1 C px + 16 1.267163 2 C px 32 -1.146456 6 C py + 6 1.122525 1 C s 37 1.114288 8 H s + 45 -1.115682 10 C s 47 1.113144 10 C py + 35 -1.093170 7 H s 18 -0.799301 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.360870D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857422 6 C s 16 -2.559429 2 C px + 31 -2.386215 6 C px 15 -2.329345 2 C s + 18 -1.231764 2 C pz 17 1.202218 2 C py + 32 1.156490 6 C py 33 -1.137886 6 C pz + 8 -0.844435 1 C py 46 0.812817 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.488770D-01 + MO Center= -3.7D-01, 8.6D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623637 10 C px 8 0.575568 1 C py + 42 0.470051 10 C px 4 -0.449885 1 C py + 9 -0.365511 1 C pz 23 0.366389 5 H s + 51 0.358223 12 H s 27 -0.299672 6 C px + 5 0.270300 1 C pz 47 -0.265090 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.920065D-01 + MO Center= -9.9D-02, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.940300 1 C px 32 -0.607878 6 C py + 3 -0.601650 1 C px 47 0.584665 10 C py + 31 -0.417430 6 C px 46 -0.415335 10 C px + 48 -0.414231 10 C pz 43 -0.387352 10 C py + 16 0.369235 2 C px 17 0.337154 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017706D-01 + MO Center= 3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.566626 6 C pz 9 0.534067 1 C pz + 33 0.486280 6 C pz 47 0.459598 10 C py + 14 -0.455588 2 C pz 48 0.403971 10 C pz + 13 -0.289562 2 C py 5 -0.267773 1 C pz + 32 0.265059 6 C py 28 -0.258934 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.103562D-01 + MO Center= -7.5D-03, 1.4D-01, -9.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.844719 2 C px 47 -0.840541 10 C py + 15 -0.716285 2 C s 7 0.679179 1 C px + 8 0.596632 1 C py 48 0.587233 10 C pz + 43 0.549267 10 C py 3 -0.508591 1 C px + 30 -0.501226 6 C s 18 0.468271 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679013D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882925 1 C pz 48 -0.881436 10 C pz + 8 0.536165 1 C py 44 0.521078 10 C pz + 5 -0.515185 1 C pz 47 -0.510947 10 C py + 19 0.330301 3 H s 38 -0.329290 9 H s + 4 -0.318103 1 C py 21 -0.316538 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127709D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830586 6 C pz 29 -0.723020 6 C pz + 32 0.495776 6 C py 18 -0.450015 2 C pz + 28 -0.433564 6 C py 14 0.403244 2 C pz + 17 -0.327958 2 C py 13 0.254417 2 C py + 38 -0.249986 9 H s 19 -0.243920 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.418305D-01 + MO Center= 2.9D-02, -1.4D-01, 4.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.039344 2 C py 47 0.805647 10 C py + 7 0.675237 1 C px 13 -0.637240 2 C py + 16 0.639619 2 C px 8 0.491132 1 C py + 48 -0.474347 10 C pz 18 -0.456800 2 C pz + 23 0.390899 5 H s 34 0.372210 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.493910D-01 + MO Center= 1.2D+00, -6.7D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675715 8 H s 31 0.661238 6 C px + 34 -0.580516 7 H s 30 0.509867 6 C s + 7 0.502087 1 C px 12 -0.479802 2 C px + 27 -0.471486 6 C px 46 0.335954 10 C px + 33 0.311268 6 C pz 32 -0.266460 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.002155D-01 + MO Center= -9.9D-02, -2.0D-03, -3.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.729155 2 C px 30 -1.433217 6 C s + 18 1.147213 2 C pz 46 -1.088588 10 C px + 9 -0.829881 1 C pz 6 0.800820 1 C s + 45 0.778371 10 C s 8 0.723349 1 C py + 17 -0.659031 2 C py 24 0.592744 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305910D-01 + MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.163938 10 C pz 9 1.085360 1 C pz + 18 -1.045708 2 C pz 8 0.907059 1 C py + 17 -0.871673 2 C py 47 0.743062 10 C py + 16 0.647012 2 C px 50 -0.619256 11 H s + 22 -0.612472 4 H s 46 -0.533660 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.725422D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959941 2 C px 30 -0.771511 6 C s + 18 0.509575 2 C pz 38 0.496700 9 H s + 46 -0.495358 10 C px 19 0.492300 3 H s + 21 0.487101 4 H s 49 0.487971 11 H s + 17 -0.467472 2 C py 8 0.461717 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938441D-01 + MO Center= 1.2D-01, -1.3D-01, 3.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.322850 10 C px 17 -1.051906 2 C py + 8 0.926412 1 C py 52 -0.776174 12 H s + 24 0.771391 5 H s 16 -0.759526 2 C px + 9 -0.720659 1 C pz 6 -0.709910 1 C s + 35 0.703218 7 H s 37 -0.700328 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043518D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697097 3 H s 18 0.683571 2 C pz + 39 0.640209 9 H s 50 -0.636075 11 H s + 22 -0.603124 4 H s 19 -0.581682 3 H s + 38 -0.567499 9 H s 21 0.552008 4 H s + 49 0.550103 11 H s 14 -0.384328 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052987D+00 + MO Center= 9.2D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.456270 6 C py 35 1.312822 7 H s + 37 -1.290329 8 H s 31 0.950004 6 C px + 46 -0.765497 10 C px 28 -0.725188 6 C py + 33 -0.619537 6 C pz 8 -0.564054 1 C py + 24 -0.509176 5 H s 22 0.501336 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077495D+00 + MO Center= -9.7D-01, 3.6D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.997387 9 H s 20 0.991745 3 H s + 50 0.930781 11 H s 22 -0.917804 4 H s + 38 0.617723 9 H s 19 -0.603488 3 H s + 9 0.589626 1 C pz 48 -0.571138 10 C pz + 49 -0.559262 11 H s 21 0.550264 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086590D+00 + MO Center= -1.1D-01, -1.2D-01, 4.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.795911 5 H s 51 -0.743131 12 H s + 24 -0.612254 5 H s 32 -0.580615 6 C py + 52 0.548158 12 H s 17 -0.503219 2 C py + 46 0.442006 10 C px 31 -0.432215 6 C px + 16 -0.401128 2 C px 7 -0.386884 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110360D+00 + MO Center= 3.4D-01, -1.8D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.936743 5 H s 52 0.941375 12 H s + 51 -0.780914 12 H s 23 -0.739675 5 H s + 31 0.669066 6 C px 37 -0.648696 8 H s + 35 -0.605972 7 H s 27 -0.413600 6 C px + 30 0.392647 6 C s 6 -0.343644 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145409D+00 + MO Center= -6.6D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.850758 12 H s 8 0.801955 1 C py + 24 0.777059 5 H s 47 0.757161 10 C py + 46 0.634861 10 C px 45 0.570639 10 C s + 6 -0.544256 1 C s 21 -0.492491 4 H s + 49 0.491017 11 H s 19 -0.488132 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.167280D+00 + MO Center= 2.5D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738399 2 C px 30 -1.656222 6 C s + 31 1.394128 6 C px 17 -1.336436 2 C py + 18 1.336861 2 C pz 35 -0.725433 7 H s + 37 -0.723684 8 H s 15 0.716471 2 C s + 45 0.685224 10 C s 6 0.681445 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.423548D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288493 6 C s 26 -1.248546 6 C s + 11 -0.931012 2 C s 15 0.904597 2 C s + 16 -0.797372 2 C px 37 -0.613458 8 H s + 35 -0.600205 7 H s 2 -0.540686 1 C s + 41 -0.543041 10 C s 45 0.522608 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513430D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.094318 2 C py 16 2.185018 2 C px + 32 -2.193472 6 C py 31 -1.449229 6 C px + 45 -1.411557 10 C s 6 1.350598 1 C s + 18 -1.355566 2 C pz 33 0.977495 6 C pz + 7 0.864652 1 C px 35 -0.756130 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742363D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.730965 6 C s 6 -1.940392 1 C s + 45 -1.866842 10 C s 15 -1.795080 2 C s + 16 -1.704054 2 C px 26 -1.312206 6 C s + 41 0.954220 10 C s 2 0.930917 1 C s + 31 -0.928573 6 C px 18 -0.753208 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912082D+00 + MO Center= 4.2D-02, -8.7D-02, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938563 2 C s 45 -2.726630 10 C s + 6 -2.645559 1 C s 30 -2.180287 6 C s + 11 -1.622973 2 C s 41 0.969323 10 C s + 2 0.943856 1 C s 7 -0.605235 1 C px + 31 0.573775 6 C px 52 0.500484 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034623D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.091298 1 C s 45 -4.008029 10 C s + 17 2.222926 2 C py 16 1.603622 2 C px + 2 -1.505161 1 C s 41 1.477445 10 C s + 18 -0.972921 2 C pz 32 -0.870759 6 C py + 7 0.759513 1 C px 47 0.716902 10 C py + + + center of mass + -------------- + x = 0.16497059 y = -0.23913876 z = 0.08359473 + + moments of inertia (a.u.) + ------------------ + 216.018447122094 -22.640793131083 -23.749929741171 + -22.640793131083 251.100200782710 78.984854592008 + -23.749929741171 78.984854592008 341.457273952322 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160151 -2.137146 -2.137146 4.114142 + 1 0 1 0 0.068611 3.582233 3.582233 -7.095855 + 1 0 0 1 -0.097085 -1.049986 -1.049986 2.002886 + + 2 2 0 0 -19.108182 -70.943931 -70.943931 122.779681 + 2 1 1 0 0.284266 -6.956775 -6.956775 14.197816 + 2 1 0 1 0.184231 -7.193761 -7.193761 14.571753 + 2 0 2 0 -19.402123 -61.059211 -61.059211 102.716298 + 2 0 1 1 -0.799597 24.758979 24.758979 -50.317556 + 2 0 0 2 -20.396497 -32.036818 -32.036818 43.677138 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.244579 -1.567217 0.357985 0.000037 0.000238 0.000153 + 2 C 0.324129 -0.313540 0.188195 -0.000500 0.000068 0.000443 + 3 H -2.943294 -1.999679 -1.547303 0.000633 0.000523 0.000176 + 4 H -3.624673 -0.293576 1.240721 -0.000251 0.000055 -0.000416 + 5 H -2.166663 -3.321934 1.446510 -0.000048 0.000164 -0.000219 + 6 C 2.412343 -1.314592 1.187413 -0.000313 0.000019 0.000401 + 7 H 2.399792 -3.100317 2.199448 0.001007 -0.000599 -0.000132 + 8 H 4.231185 -0.384262 0.996701 -0.000262 0.000088 -0.000556 + 9 H -0.212613 1.805750 -3.249981 0.000231 -0.000336 0.000206 + 10 C 0.365204 2.144567 -1.285423 -0.000216 -0.000257 0.000260 + 11 H -0.964171 3.517342 -0.478407 0.000268 0.000265 -0.000441 + 12 H 2.251991 2.985518 -1.293824 -0.000585 -0.000227 0.000123 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.37313419043409 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 126.5 + Time prior to 1st pass: 126.5 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3732137492 -2.76D+02 1.49D-05 3.35D-07 126.6 + d= 0,ls=0.0,diis 2 -156.3732137592 -1.00D-08 1.10D-05 3.61D-07 126.6 + d= 0,ls=0.0,diis 3 -156.3732137993 -4.01D-08 3.58D-06 5.76D-08 126.6 + + + Total DFT energy = -156.373213799283 + One electron energy = -444.568884406045 + Coulomb energy = 193.550018527542 + Exchange-Corr. energy = -24.589261797903 + Nuclear repulsion energy = 119.234913877124 + + Numeric. integr. density = 31.999995430267 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013007D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985518 2 C s 11 0.109942 2 C s + 15 -0.094821 2 C s 30 0.033063 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011305D+01 + MO Center= -6.8D-01, -1.0D-01, -1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.783329 1 C s 40 -0.599821 10 C s + 2 0.090743 1 C s 6 -0.079802 1 C s + 41 -0.070209 10 C s 45 0.063605 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011253D+01 + MO Center= -3.1D-01, 4.1D-01, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.782600 10 C s 1 0.598877 1 C s + 41 0.087920 10 C s 45 -0.070033 10 C s + 2 0.066560 1 C s 6 -0.051212 1 C s + 10 0.027818 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010171D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985090 6 C s 26 0.106428 6 C s + 30 -0.080906 6 C s 15 0.025149 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.028294D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333087 2 C s 6 0.239899 1 C s + 45 0.239255 10 C s 30 0.198884 6 C s + 11 0.171756 2 C s 10 -0.162038 2 C s + 26 0.113585 6 C s 25 -0.102889 6 C s + 1 -0.099634 1 C s 40 -0.099723 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902300D-01 + MO Center= -4.6D-01, 9.9D-02, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.469070 1 C s 45 -0.454533 10 C s + 1 -0.153758 1 C s 40 0.148944 10 C s + 2 0.145377 1 C s 41 -0.140713 10 C s + 13 -0.108012 2 C py 23 0.094338 5 H s + 51 -0.092327 12 H s 19 0.086330 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.785442D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416810 6 C s 45 -0.303967 10 C s + 6 -0.280033 1 C s 26 0.172842 6 C s + 25 -0.163929 6 C s 12 0.159917 2 C px + 40 0.099357 10 C s 34 0.095121 7 H s + 41 -0.095521 10 C s 36 0.094699 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207421D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463875 2 C s 30 -0.283059 6 C s + 6 -0.186820 1 C s 45 -0.185387 10 C s + 27 -0.176863 6 C px 43 -0.140357 10 C py + 3 0.139639 1 C px 11 0.138867 2 C s + 10 -0.134547 2 C s 34 -0.126929 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.516529D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.214616 6 C py 3 -0.173965 1 C px + 13 0.160497 2 C py 34 -0.145528 7 H s + 27 0.142803 6 C px 36 0.141784 8 H s + 32 0.138655 6 C py 12 0.117423 2 C px + 35 -0.117547 7 H s 42 0.117965 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.435457D-01 + MO Center= 1.7D-01, -1.8D-01, 9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196508 1 C py 12 -0.190855 2 C px + 42 -0.190514 10 C px 27 0.183822 6 C px + 23 -0.152265 5 H s 51 -0.148993 12 H s + 8 0.140649 1 C py 46 -0.140024 10 C px + 16 -0.126201 2 C px 30 0.124739 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.297837D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.212486 1 C pz 44 0.212208 10 C pz + 9 0.156520 1 C pz 48 0.156682 10 C pz + 38 -0.138550 9 H s 19 -0.137858 3 H s + 21 0.136421 4 H s 14 0.134977 2 C pz + 49 0.135602 11 H s 4 0.127581 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.842119D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.238095 1 C pz 44 -0.236134 10 C pz + 9 0.190562 1 C pz 48 -0.188833 10 C pz + 38 0.164472 9 H s 19 -0.162528 3 H s + 21 0.160493 4 H s 49 -0.158632 11 H s + 39 0.149597 9 H s 20 -0.147607 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.691713D-01 + MO Center= 5.3D-02, -1.0D-01, 2.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244778 10 C px 4 0.195555 1 C py + 46 0.192669 10 C px 23 -0.173787 5 H s + 51 0.174537 12 H s 24 -0.164380 5 H s + 52 0.164861 12 H s 8 0.154241 1 C py + 28 -0.154318 6 C py 5 -0.131284 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.648702D-01 + MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.227898 2 C px 3 -0.203915 1 C px + 27 -0.204805 6 C px 42 -0.179410 10 C px + 7 -0.157704 1 C px 46 -0.153684 10 C px + 16 0.143357 2 C px 31 -0.112697 6 C px + 50 0.112632 11 H s 14 0.111587 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.343849D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227269 2 C py 43 -0.220482 10 C py + 3 -0.204768 1 C px 47 -0.172339 10 C py + 12 0.157962 2 C px 7 -0.156873 1 C px + 17 0.156791 2 C py 35 0.153463 7 H s + 37 -0.153643 8 H s 4 -0.149933 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416801D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323400 6 C pz 29 0.298435 6 C pz + 18 0.265585 2 C pz 14 0.262637 2 C pz + 32 0.187806 6 C py 28 0.173652 6 C py + 13 0.155867 2 C py 17 0.155941 2 C py + 20 0.125763 3 H s 39 0.126182 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.563131D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.546356 6 C pz 18 0.523268 2 C pz + 14 0.318608 2 C pz 32 -0.318224 6 C py + 17 0.311264 2 C py 29 -0.292795 6 C pz + 39 0.268611 9 H s 20 0.266291 3 H s + 22 -0.255562 4 H s 50 -0.251312 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199810D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240892 1 C s 45 1.234166 10 C s + 52 -0.695843 12 H s 24 -0.688202 5 H s + 30 0.661434 6 C s 22 -0.628114 4 H s + 20 -0.624353 3 H s 50 -0.624747 11 H s + 39 -0.618815 9 H s 37 -0.532218 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580465D-01 + MO Center= -2.1D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.806424 12 H s 46 -0.798115 10 C px + 24 0.761889 5 H s 50 -0.672213 11 H s + 39 -0.667014 9 H s 22 -0.656790 4 H s + 20 -0.630635 3 H s 8 0.523368 1 C py + 37 0.499740 8 H s 7 -0.445016 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.660839D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.987443 7 H s 37 -0.925816 8 H s + 32 0.651735 6 C py 6 0.546472 1 C s + 24 0.548800 5 H s 45 -0.545814 10 C s + 8 0.513939 1 C py 52 -0.467877 12 H s + 31 0.418246 6 C px 46 0.407330 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.831826D-01 + MO Center= -5.8D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.655794 1 C s 45 -1.619657 10 C s + 24 -0.839784 5 H s 52 0.794695 12 H s + 39 0.768191 9 H s 20 -0.760276 3 H s + 22 -0.750292 4 H s 50 0.740104 11 H s + 7 -0.310475 1 C px 47 -0.307549 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.941781D-01 + MO Center= 1.0D+00, -6.0D-01, 4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.788074 6 C s 35 -1.067536 7 H s + 37 -1.048276 8 H s 45 -0.834812 10 C s + 6 -0.747026 1 C s 52 0.702395 12 H s + 24 0.690792 5 H s 39 0.370327 9 H s + 16 -0.335486 2 C px 18 -0.303886 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.977530D-01 + MO Center= -7.6D-01, 2.4D-01, -2.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.941102 4 H s 20 0.921364 3 H s + 50 -0.912881 11 H s 9 0.857198 1 C pz + 39 0.854835 9 H s 48 0.791821 10 C pz + 47 0.473421 10 C py 30 -0.469832 6 C s + 8 0.448699 1 C py 18 -0.421266 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.039028D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.014766 11 H s 39 -1.006161 9 H s + 20 0.980195 3 H s 22 -0.967598 4 H s + 48 -0.804573 10 C pz 9 0.784552 1 C pz + 47 -0.500029 10 C py 8 0.462305 1 C py + 44 -0.207861 10 C pz 5 0.204179 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354367D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.065746 12 H s 24 1.040042 5 H s + 46 0.878432 10 C px 37 0.758112 8 H s + 35 -0.731595 7 H s 8 0.589279 1 C py + 7 -0.536387 1 C px 22 -0.516036 4 H s + 50 0.497270 11 H s 32 -0.486572 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.488908D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.843613 2 C s 6 -1.102891 1 C s + 45 -1.068803 10 C s 47 0.933625 10 C py + 7 -0.905375 1 C px 30 -0.693640 6 C s + 8 -0.602968 1 C py 16 -0.594070 2 C px + 48 -0.517740 10 C pz 18 -0.301532 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448688D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.808807 2 C py 7 1.303102 1 C px + 16 1.267044 2 C px 32 -1.143725 6 C py + 6 1.123381 1 C s 45 -1.119259 10 C s + 37 1.110101 8 H s 47 1.111981 10 C py + 35 -1.098755 7 H s 18 -0.800803 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363501D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853684 6 C s 16 -2.543925 2 C px + 31 -2.379308 6 C px 15 -2.333535 2 C s + 18 -1.247327 2 C pz 17 1.203461 2 C py + 33 -1.162157 6 C pz 32 1.144099 6 C py + 8 -0.838564 1 C py 46 0.812078 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486479D-01 + MO Center= -3.8D-01, 9.0D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629643 10 C px 8 0.580083 1 C py + 42 0.472026 10 C px 4 -0.453562 1 C py + 23 0.364061 5 H s 9 -0.361424 1 C pz + 51 0.359768 12 H s 27 -0.293150 6 C px + 5 0.269407 1 C pz 15 -0.264938 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923295D-01 + MO Center= -5.5D-02, -1.6D-01, 2.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.912657 1 C px 47 0.622669 10 C py + 32 -0.607054 6 C py 3 -0.579003 1 C px + 48 -0.437641 10 C pz 31 -0.422606 6 C px + 43 -0.412159 10 C py 46 -0.398796 10 C px + 17 0.363076 2 C py 16 0.325718 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.018952D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.550345 6 C pz 9 0.517920 1 C pz + 33 0.483769 6 C pz 14 -0.468607 2 C pz + 48 0.460887 10 C pz 47 0.370072 10 C py + 28 -0.292635 6 C py 13 -0.288831 2 C py + 32 0.285634 6 C py 5 -0.267208 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.102109D-01 + MO Center= -6.4D-02, 6.8D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.877852 2 C px 47 -0.854870 10 C py + 7 0.737906 1 C px 15 -0.722348 2 C s + 8 0.582994 1 C py 43 0.553725 10 C py + 3 -0.546356 1 C px 48 0.530268 10 C pz + 30 -0.514850 6 C s 18 0.463386 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680489D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884120 1 C pz 48 -0.882557 10 C pz + 8 0.529989 1 C py 5 -0.515869 1 C pz + 44 0.518279 10 C pz 47 -0.517192 10 C py + 19 0.325342 3 H s 38 -0.325441 9 H s + 21 -0.319554 4 H s 49 0.313397 11 H s + + Vector 34 Occ=0.000000D+00 E= 8.129128D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833187 6 C pz 29 -0.724663 6 C pz + 32 0.496285 6 C py 18 -0.476775 2 C pz + 28 -0.432475 6 C py 14 0.412223 2 C pz + 17 -0.312007 2 C py 13 0.251702 2 C py + 38 -0.246762 9 H s 19 -0.243198 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.422634D-01 + MO Center= -2.1D-02, -9.7D-02, 4.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043461 2 C py 47 0.807524 10 C py + 7 0.712760 1 C px 16 0.680322 2 C px + 13 -0.627039 2 C py 8 0.501876 1 C py + 48 -0.463439 10 C pz 18 -0.460417 2 C pz + 23 0.396271 5 H s 51 -0.386097 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.489642D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671019 8 H s 31 0.665740 6 C px + 34 -0.613546 7 H s 30 0.521469 6 C s + 27 -0.473498 6 C px 12 -0.443617 2 C px + 7 0.436389 1 C px 33 0.320760 6 C pz + 46 0.321967 10 C px 32 -0.289548 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008856D-01 + MO Center= -1.1D-01, -1.5D-02, -4.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.780508 2 C px 30 -1.462070 6 C s + 46 -1.141819 10 C px 18 1.028481 2 C pz + 6 0.804314 1 C s 8 0.791787 1 C py + 45 0.790496 10 C s 17 -0.763567 2 C py + 9 -0.733707 1 C pz 24 0.603170 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.302169D-01 + MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.210700 10 C pz 9 1.172503 1 C pz + 18 -1.153739 2 C pz 8 0.824075 1 C py + 17 -0.806050 2 C py 47 0.745502 10 C py + 50 -0.585389 11 H s 22 -0.581881 4 H s + 14 0.543794 2 C pz 39 0.515398 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.722379D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.963140 2 C px 30 -0.770026 6 C s + 46 -0.503683 10 C px 18 0.496465 2 C pz + 38 0.494026 9 H s 19 0.491243 3 H s + 21 0.488739 4 H s 49 0.489405 11 H s + 17 -0.465340 2 C py 8 0.456406 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939486D-01 + MO Center= 1.1D-01, -1.3D-01, 3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324914 10 C px 17 -1.054348 2 C py + 8 0.933441 1 C py 24 0.772426 5 H s + 52 -0.774516 12 H s 16 -0.747613 2 C px + 9 -0.710749 1 C pz 6 -0.707054 1 C s + 35 0.699409 7 H s 37 -0.698000 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043798D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.677750 2 C pz 20 0.677433 3 H s + 50 -0.645314 11 H s 39 0.639157 9 H s + 22 -0.623478 4 H s 19 -0.574872 3 H s + 38 -0.566028 9 H s 21 0.559547 4 H s + 49 0.558249 11 H s 14 -0.382643 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053045D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.454254 6 C py 35 1.314988 7 H s + 37 -1.303347 8 H s 31 0.977772 6 C px + 46 -0.763014 10 C px 28 -0.723901 6 C py + 33 -0.626052 6 C pz 8 -0.552065 1 C py + 24 -0.503127 5 H s 52 0.493477 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077193D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977341 3 H s 39 -0.979721 9 H s + 50 0.946846 11 H s 22 -0.939250 4 H s + 38 0.602614 9 H s 9 0.591747 1 C pz + 19 -0.594231 3 H s 48 -0.579545 10 C pz + 49 -0.572449 11 H s 21 0.568222 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086044D+00 + MO Center= -9.2D-02, -8.4D-02, 2.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.780541 5 H s 51 -0.754780 12 H s + 24 -0.593199 5 H s 32 -0.574405 6 C py + 52 0.561740 12 H s 17 -0.513663 2 C py + 46 0.441370 10 C px 31 -0.414702 6 C px + 16 -0.385929 2 C px 7 -0.375255 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110182D+00 + MO Center= 3.2D-01, -2.1D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.941847 5 H s 52 0.941351 12 H s + 51 -0.772168 12 H s 23 -0.753474 5 H s + 31 0.657138 6 C px 37 -0.636556 8 H s + 35 -0.612444 7 H s 27 -0.409248 6 C px + 30 0.398610 6 C s 6 -0.327672 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144358D+00 + MO Center= -6.7D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.839075 12 H s 8 0.804235 1 C py + 24 0.797224 5 H s 47 0.740908 10 C py + 46 0.628055 10 C px 45 0.558279 10 C s + 6 -0.543036 1 C s 19 -0.485592 3 H s + 21 -0.485634 4 H s 49 0.485873 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167307D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736241 2 C px 30 -1.654243 6 C s + 31 1.393972 6 C px 18 1.352543 2 C pz + 17 -1.321362 2 C py 35 -0.729104 7 H s + 37 -0.728468 8 H s 15 0.718374 2 C s + 6 0.675505 1 C s 33 0.677957 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423274D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283787 6 C s 26 -1.248594 6 C s + 11 -0.930604 2 C s 15 0.904633 2 C s + 16 -0.785096 2 C px 37 -0.611388 8 H s + 35 -0.604223 7 H s 2 -0.541404 1 C s + 41 -0.542643 10 C s 45 0.519285 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514809D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.100717 2 C py 16 2.178595 2 C px + 32 -2.180497 6 C py 31 -1.478727 6 C px + 45 -1.396523 10 C s 6 1.364448 1 C s + 18 -1.364562 2 C pz 33 0.968997 6 C pz + 7 0.867099 1 C px 35 -0.745100 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742888D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.741095 6 C s 6 -1.915643 1 C s + 45 -1.876782 10 C s 15 -1.810464 2 C s + 16 -1.675198 2 C px 26 -1.314259 6 C s + 31 -0.952028 6 C px 41 0.946549 10 C s + 2 0.933719 1 C s 18 -0.785658 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912468D+00 + MO Center= 3.7D-02, -9.3D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932945 2 C s 45 -2.712016 10 C s + 6 -2.669021 1 C s 30 -2.170847 6 C s + 11 -1.620969 2 C s 41 0.966196 10 C s + 2 0.952877 1 C s 7 -0.608936 1 C px + 31 0.573795 6 C px 52 0.499622 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033152D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.075448 1 C s 45 -4.030610 10 C s + 17 2.239187 2 C py 16 1.592315 2 C px + 2 -1.497926 1 C s 41 1.483025 10 C s + 18 -0.985403 2 C pz 32 -0.867060 6 C py + 7 0.756820 1 C px 47 0.722013 10 C py + + + center of mass + -------------- + x = 0.16585913 y = -0.23978053 z = 0.07990430 + + moments of inertia (a.u.) + ------------------ + 216.720918443347 -23.018949147858 -23.954408767890 + -23.018949147858 251.009596884876 79.268945474682 + -23.954408767890 79.268945474682 341.163130983240 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161252 -2.146826 -2.146826 4.132401 + 1 0 1 0 0.073141 3.591562 3.591562 -7.109982 + 1 0 0 1 -0.088934 -1.006707 -1.006707 1.924481 + + 2 2 0 0 -19.113673 -70.775699 -70.775699 122.437726 + 2 1 1 0 0.300434 -7.073365 -7.073365 14.447164 + 2 1 0 1 0.198645 -7.253990 -7.253990 14.706624 + 2 0 2 0 -19.414935 -61.142275 -61.142275 102.869616 + 2 0 1 1 -0.805266 24.841271 24.841271 -50.487809 + 2 0 0 2 -20.376860 -32.178205 -32.178205 43.979551 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.240631 -1.572490 0.354429 0.000110 0.000165 0.000069 + 2 C 0.327444 -0.316525 0.173160 -0.000319 0.000039 0.000200 + 3 H -2.966067 -1.991849 -1.543960 0.000331 0.000289 0.000136 + 4 H -3.608101 -0.306693 1.267909 -0.000104 0.000004 -0.000228 + 5 H -2.149686 -3.335254 1.429553 -0.000051 0.000111 -0.000141 + 6 C 2.409004 -1.311794 1.191394 -0.000202 0.000016 0.000186 + 7 H 2.377877 -3.088847 2.217161 0.000580 -0.000277 -0.000055 + 8 H 4.231319 -0.384935 1.019907 -0.000169 0.000007 -0.000260 + 9 H -0.249934 1.828831 -3.248619 0.000140 -0.000129 0.000089 + 10 C 0.366557 2.146374 -1.292294 -0.000111 -0.000215 0.000195 + 11 H -0.937550 3.523023 -0.450200 0.000173 0.000118 -0.000249 + 12 H 2.260297 2.972350 -1.327406 -0.000380 -0.000127 0.000059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37321379928301 + neb: sum0a,sum0b,sum0,sum0_old= 4.3157601196602000E-004 3.3744012760857664E-004 3.3744012760857664E-004 4.3157601196602000E-004 1 T 0.10000000000000002 + neb: imax,Gmax= 134 6.4725877256198994E-003 + + neb: Path Energy # 3 + neb: ---------------------------- + neb: 1 -156.36598747812050 + neb: 2 -156.36936882287819 + neb: 3 -156.37133478965978 + neb: 4 -156.37232205455942 + neb: 5 -156.37265755049657 + neb: 6 -156.37285159304554 + neb: 7 -156.37301197710599 + neb: 8 -156.37313419043409 + neb: 9 -156.37321379928301 + neb: 10 -156.37324210601236 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * * + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 12 +energy= -156.365987 +C -1.196454 -0.819891 0.188496 +C 0.159415 -0.148215 0.143678 +H -1.535961 -1.108139 -0.819209 +H -1.952773 -0.140405 0.597525 +H -1.154383 -1.718872 0.803747 +C 1.279547 -0.697498 0.596071 +H 1.263918 -1.621257 1.151172 +H 2.229169 -0.186928 0.476989 +H 0.032117 0.723645 -1.643164 +C 0.197882 1.130242 -0.637214 +H -0.546717 1.853230 -0.264074 +H 1.179367 1.612240 -0.610464 + 12 +energy= -156.369369 +C -1.196372 -0.820375 0.191929 +C 0.160907 -0.149951 0.145120 +H -1.530359 -1.101855 -0.819424 +H -1.954175 -0.139943 0.599111 +H -1.159424 -1.723335 0.803349 +C 1.280100 -0.696052 0.609504 +H 1.271376 -1.633177 1.146625 +H 2.231547 -0.189665 0.479727 +H 0.012797 0.776472 -1.665696 +C 0.199142 1.127852 -0.644146 +H -0.552949 1.846431 -0.287596 +H 1.179206 1.612137 -0.610614 + 12 +energy= -156.371335 +C -1.194936 -0.820581 0.194620 +C 0.162639 -0.151307 0.140845 +H -1.521682 -1.096382 -0.819304 +H -1.954358 -0.139849 0.599453 +H -1.164834 -1.725999 0.804135 +C 1.280464 -0.695255 0.616789 +H 1.281914 -1.642612 1.140164 +H 2.234373 -0.194533 0.482704 +H 0.001992 0.827519 -1.689214 +C 0.198155 1.129055 -0.653656 +H -0.561827 1.843028 -0.310667 +H 1.175858 1.616723 -0.609366 + 12 +energy= -156.372322 +C -1.194198 -0.820888 0.195654 +C 0.164295 -0.154171 0.134560 +H -1.514330 -1.087152 -0.821198 +H -1.952947 -0.139495 0.601645 +H -1.171508 -1.730097 0.801338 +C 1.278774 -0.697004 0.625592 +H 1.289387 -1.651870 1.140184 +H 2.236000 -0.201926 0.495421 +H -0.008884 0.880000 -1.709635 +C 0.196967 1.132466 -0.661920 +H -0.564742 1.844924 -0.321331 +H 1.174659 1.618340 -0.608523 + 12 +energy= -156.372658 +C -1.193837 -0.821995 0.194859 +C 0.165423 -0.157359 0.123689 +H -1.521472 -1.077207 -0.821676 +H -1.946276 -0.140512 0.613147 +H -1.169974 -1.736283 0.793780 +C 1.277819 -0.696359 0.627114 +H 1.290676 -1.652604 1.142418 +H 2.236793 -0.203015 0.501453 +H -0.039208 0.915164 -1.722919 +C 0.193323 1.133977 -0.672197 +H -0.556917 1.849648 -0.313531 +H 1.176249 1.609812 -0.628363 + 12 +energy= -156.372852 +C -1.192180 -0.824230 0.193122 +C 0.167273 -0.160576 0.115378 +H -1.533201 -1.069874 -0.821231 +H -1.937156 -0.144403 0.627309 +H -1.163165 -1.743459 0.784352 +C 1.277626 -0.696145 0.627308 +H 1.285880 -1.649369 1.148710 +H 2.237553 -0.202603 0.508896 +H -0.066500 0.930667 -1.723380 +C 0.192407 1.134101 -0.675553 +H -0.541850 1.854121 -0.292894 +H 1.181264 1.598677 -0.648142 + 12 +energy= -156.373012 +C -1.190101 -0.826494 0.191292 +C 0.169374 -0.163307 0.107557 +H -1.545355 -1.063457 -0.820228 +H -1.927631 -0.149147 0.641813 +H -1.155217 -1.750427 0.774916 +C 1.277243 -0.695899 0.627727 +H 1.278676 -1.645093 1.156250 +H 2.238307 -0.202622 0.517706 +H -0.090450 0.943134 -1.721649 +C 0.192657 1.134446 -0.677787 +H -0.525710 1.858193 -0.272075 +H 1.186692 1.588674 -0.666782 + 12 +energy= -156.373134 +C -1.187779 -0.829335 0.189438 +C 0.171522 -0.165918 0.099588 +H -1.557523 -1.058184 -0.818797 +H -1.918093 -0.155354 0.656561 +H -1.146548 -1.757891 0.765460 +C 1.276557 -0.695652 0.628352 +H 1.269915 -1.640617 1.163897 +H 2.239046 -0.203343 0.527431 +H -0.112510 0.955561 -1.719815 +C 0.193257 1.134855 -0.680216 +H -0.510217 1.861297 -0.253162 +H 1.191702 1.579867 -0.684662 + 12 +energy= -156.373214 +C -1.185690 -0.832126 0.187556 +C 0.173276 -0.167498 0.091633 +H -1.569574 -1.054041 -0.817028 +H -1.909324 -0.162295 0.670948 +H -1.137564 -1.764940 0.756486 +C 1.274789 -0.694171 0.630459 +H 1.258318 -1.634547 1.173271 +H 2.239117 -0.203699 0.539711 +H -0.132259 0.967775 -1.719095 +C 0.193974 1.135812 -0.683852 +H -0.496130 1.864303 -0.238235 +H 1.196097 1.572899 -0.702432 + 12 +energy= -156.373242 +C -1.183899 -0.834919 0.185815 +C 0.175167 -0.168368 0.083646 +H -1.582181 -1.050120 -0.815213 +H -1.900812 -0.169417 0.685943 +H -1.127794 -1.772186 0.747651 +C 1.272938 -0.692498 0.633088 +H 1.244520 -1.628545 1.182902 +H 2.239581 -0.204405 0.552860 +H -0.150214 0.978976 -1.719460 +C 0.195195 1.137546 -0.688628 +H -0.483048 1.867591 -0.226070 +H 1.200825 1.567373 -0.720233 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 3 -156.371761 -156.372658 -156.373242 -156.365987 0.00647 0.00097 0.00082 0.00623 127.2 + + + it,converged= 3 F + neb: iteration # 4 + neb: using fixed point + neb: ||,= 1.7304341976175905E-002 3.1177145409686489E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 127.6 + Time prior to 1st pass: 127.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3693245056 -2.76D+02 1.88D-05 7.68D-07 127.6 + d= 0,ls=0.0,diis 2 -156.3693246573 -1.52D-07 4.61D-06 2.73D-08 127.7 + + + Total DFT energy = -156.369324657319 + One electron energy = -445.815965828025 + Coulomb energy = 194.183916456114 + Exchange-Corr. energy = -24.604267287730 + Nuclear repulsion energy = 119.866992002322 + + Numeric. integr. density = 31.999990873385 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012692D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985367 2 C s 11 0.110221 2 C s + 15 -0.096247 2 C s 30 0.033629 6 C s + 1 -0.027107 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011373D+01 + MO Center= -1.2D+00, -8.0D-01, 1.9D-01, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981876 1 C s 2 0.112308 1 C s + 6 -0.095240 1 C s 40 -0.090758 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011081D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981844 10 C s 41 0.112001 10 C s + 45 -0.093622 10 C s 1 0.089428 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009884D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985162 6 C s 26 0.106597 6 C s + 30 -0.081686 6 C s 15 0.025680 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.068954D-01 + MO Center= 1.3D-01, -1.1D-01, 5.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332580 2 C s 45 0.247361 10 C s + 6 0.229286 1 C s 30 0.195033 6 C s + 11 0.171180 2 C s 10 -0.162519 2 C s + 26 0.112084 6 C s 40 -0.103529 10 C s + 41 0.102445 10 C s 25 -0.101456 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.911771D-01 + MO Center= -5.7D-01, -9.2D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508922 1 C s 45 -0.409049 10 C s + 1 -0.166306 1 C s 2 0.157169 1 C s + 40 0.133361 10 C s 41 -0.125205 10 C s + 23 0.101102 5 H s 12 -0.100464 2 C px + 13 -0.100590 2 C py 19 0.093869 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786716D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414875 6 C s 45 -0.352674 10 C s + 6 -0.213933 1 C s 26 0.172735 6 C s + 25 -0.164254 6 C s 12 0.152130 2 C px + 40 0.114916 10 C s 41 -0.109992 10 C s + 13 -0.097294 2 C py 34 0.097732 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.181409D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470356 2 C s 30 -0.279210 6 C s + 45 -0.198741 10 C s 6 -0.186412 1 C s + 27 -0.179361 6 C px 3 0.146658 1 C px + 43 -0.143189 10 C py 11 0.137720 2 C s + 10 -0.134251 2 C s 36 -0.125780 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.517942D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225224 6 C py 3 -0.165283 1 C px + 34 -0.158624 7 H s 32 0.141964 6 C py + 13 0.137755 2 C py 12 0.135193 2 C px + 36 0.133992 8 H s 35 -0.127135 7 H s + 43 -0.122548 10 C py 42 0.120927 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.442745D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.192630 6 C px 4 0.186773 1 C py + 42 -0.179002 10 C px 12 -0.177092 2 C px + 23 -0.150100 5 H s 51 -0.149794 12 H s + 30 0.138518 6 C s 43 -0.137454 10 C py + 8 0.132861 1 C py 46 -0.131584 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.361788D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.234435 10 C pz 38 -0.169485 9 H s + 48 0.168659 10 C pz 5 0.159940 1 C pz + 39 -0.150401 9 H s 4 0.144844 1 C py + 21 0.129088 4 H s 49 0.128464 11 H s + 43 0.125867 10 C py 22 0.117377 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.878840D-01 + MO Center= -8.5D-01, -1.2D-02, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.277905 1 C pz 9 0.221987 1 C pz + 19 -0.192684 3 H s 44 -0.189533 10 C pz + 20 -0.177964 3 H s 21 0.151503 4 H s + 48 -0.151695 10 C pz 38 0.148426 9 H s + 43 -0.148109 10 C py 49 -0.140891 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.702645D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209713 1 C py 23 -0.196406 5 H s + 27 -0.194072 6 C px 24 -0.183846 5 H s + 8 0.170609 1 C py 3 -0.166759 1 C px + 42 0.145746 10 C px 5 -0.143193 1 C pz + 36 -0.143117 8 H s 37 -0.142372 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.597149D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270597 10 C px 12 -0.231919 2 C px + 46 0.225640 10 C px 51 0.182844 12 H s + 52 0.181749 12 H s 3 0.178088 1 C px + 27 0.158007 6 C px 16 -0.143932 2 C px + 50 -0.143922 11 H s 7 0.137019 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.333302D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.253889 2 C py 43 -0.216900 10 C py + 17 0.175970 2 C py 3 -0.173273 1 C px + 44 0.170833 10 C pz 35 0.165580 7 H s + 47 -0.166340 10 C py 4 -0.158797 1 C py + 28 -0.153786 6 C py 34 0.149575 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407888D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329089 6 C pz 29 0.302962 6 C pz + 18 0.282284 2 C pz 14 0.273020 2 C pz + 32 0.184784 6 C py 28 0.174056 6 C py + 13 0.136374 2 C py 17 0.135659 2 C py + 39 0.133052 9 H s 20 0.127681 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.753864D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551185 6 C pz 18 0.537040 2 C pz + 20 0.340255 3 H s 14 0.326832 2 C pz + 32 -0.320332 6 C py 17 0.297569 2 C py + 29 -0.289893 6 C pz 39 0.291079 9 H s + 22 -0.212371 4 H s 50 -0.200371 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.181981D-01 + MO Center= -2.3D-01, 6.6D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240533 1 C s 45 1.220668 10 C s + 22 -0.666719 4 H s 39 -0.653562 9 H s + 52 -0.645932 12 H s 50 -0.641683 11 H s + 24 -0.637991 5 H s 30 0.639288 6 C s + 20 -0.629539 3 H s 37 -0.534680 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.554719D-01 + MO Center= -3.4D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.862751 12 H s 46 -0.798878 10 C px + 24 0.779144 5 H s 50 -0.678725 11 H s + 39 -0.656092 9 H s 22 -0.595564 4 H s + 37 0.565839 8 H s 8 0.480590 1 C py + 20 -0.475430 3 H s 30 -0.443455 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.684584D-01 + MO Center= 5.2D-01, -5.6D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.029060 7 H s 37 -0.910819 8 H s + 24 0.707072 5 H s 32 0.680291 6 C py + 8 0.611051 1 C py 52 -0.470561 12 H s + 22 -0.409373 4 H s 50 0.398775 11 H s + 6 0.387404 1 C s 46 0.386013 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.833799D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.779228 1 C s 45 -1.543817 10 C s + 20 -0.847087 3 H s 22 -0.842955 4 H s + 39 0.791172 9 H s 24 -0.757443 5 H s + 50 0.709901 11 H s 52 0.698827 12 H s + 7 -0.304031 1 C px 47 -0.233619 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.902503D-01 + MO Center= 9.0D-02, -8.6D-02, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.111586 6 C s 39 0.887154 9 H s + 37 -0.729067 8 H s 20 0.678526 3 H s + 50 -0.669440 11 H s 35 -0.663348 7 H s + 22 -0.646523 4 H s 45 -0.606020 10 C s + 48 0.592059 10 C pz 8 0.519847 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.997146D-01 + MO Center= 2.1D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.437973 6 C s 35 -0.882944 7 H s + 45 -0.788703 10 C s 37 -0.775271 8 H s + 22 0.729044 4 H s 9 -0.680294 1 C pz + 20 -0.652952 3 H s 52 0.633240 12 H s + 50 0.622703 11 H s 6 -0.529280 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.075987D-01 + MO Center= -8.2D-01, 3.0D-01, -5.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.063472 3 H s 39 -1.027552 9 H s + 50 1.003463 11 H s 22 -0.841831 4 H s + 9 0.835477 1 C pz 48 -0.805851 10 C pz + 47 -0.526486 10 C py 8 0.329225 1 C py + 45 -0.268851 10 C s 52 0.259962 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354155D-01 + MO Center= 2.1D-01, -1.9D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.066347 5 H s 52 -1.011668 12 H s + 35 -0.820365 7 H s 46 0.819045 10 C px + 37 0.689166 8 H s 8 0.679044 1 C py + 22 -0.607817 4 H s 45 0.579449 10 C s + 50 0.569885 11 H s 32 -0.479034 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.551831D-01 + MO Center= -2.5D-01, -3.7D-02, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.866032 2 C s 6 -1.107984 1 C s + 45 -1.080378 10 C s 7 -0.998860 1 C px + 47 0.976095 10 C py 30 -0.734902 6 C s + 16 -0.607360 2 C px 8 -0.532773 1 C py + 48 -0.373984 10 C pz 46 0.368587 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.452325D-01 + MO Center= 3.0D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.787188 2 C py 16 1.351879 2 C px + 7 1.274854 1 C px 32 -1.213820 6 C py + 45 -1.211930 10 C s 37 1.152012 8 H s + 47 1.138411 10 C py 6 1.122461 1 C s + 35 -1.096871 7 H s 18 -0.769948 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331711D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922587 6 C s 16 -2.590622 2 C px + 31 -2.433893 6 C px 15 -2.327178 2 C s + 17 1.274734 2 C py 32 1.168033 6 C py + 18 -1.152571 2 C pz 33 -0.984209 6 C pz + 8 -0.852354 1 C py 46 0.816301 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503388D-01 + MO Center= -4.0D-01, 9.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587431 10 C px 8 0.570695 1 C py + 42 0.460517 10 C px 4 -0.452703 1 C py + 9 -0.370326 1 C pz 23 0.365456 5 H s + 51 0.355130 12 H s 47 -0.348115 10 C py + 15 -0.307306 2 C s 27 -0.302072 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898502D-01 + MO Center= -3.7D-01, -5.7D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.072312 1 C px 3 -0.704216 1 C px + 16 0.637585 2 C px 32 -0.561020 6 C py + 46 -0.447311 10 C px 31 -0.410512 6 C px + 6 0.360161 1 C s 48 -0.351209 10 C pz + 27 0.321152 6 C px 15 -0.300043 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.050893D-01 + MO Center= 4.1D-01, -4.9D-02, 4.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.825129 10 C py 29 -0.605097 6 C pz + 9 0.570893 1 C pz 33 0.553197 6 C pz + 43 -0.448627 10 C py 14 -0.386148 2 C pz + 17 0.383761 2 C py 16 -0.318976 2 C px + 49 -0.283088 11 H s 5 -0.274271 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.176228D-01 + MO Center= 1.8D-01, 2.2D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.705359 2 C px 47 -0.699523 10 C py + 48 0.652500 10 C pz 8 0.609830 1 C py + 15 -0.576062 2 C s 43 0.504115 10 C py + 7 0.491104 1 C px 44 -0.481947 10 C pz + 30 -0.434655 6 C s 18 0.414517 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675393D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925552 10 C pz 9 -0.741636 1 C pz + 47 0.608327 10 C py 44 -0.583642 10 C pz + 8 -0.579425 1 C py 5 0.457784 1 C pz + 19 -0.342469 3 H s 38 0.341177 9 H s + 4 0.318956 1 C py 21 0.310375 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.156270D-01 + MO Center= 5.9D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.689937 6 C pz 29 -0.609474 6 C pz + 17 -0.571847 2 C py 32 0.538593 6 C py + 16 0.523994 2 C px 30 -0.500610 6 C s + 28 -0.478393 6 C py 48 -0.456811 10 C pz + 9 -0.322969 1 C pz 14 0.323638 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.426919D-01 + MO Center= 3.9D-01, -7.0D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.818294 2 C px 17 0.755363 2 C py + 13 -0.644082 2 C py 47 0.631829 10 C py + 30 -0.549583 6 C s 8 0.515463 1 C py + 34 0.474758 7 H s 48 -0.453140 10 C pz + 9 -0.396246 1 C pz 51 -0.377225 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522331D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.647504 1 C px 36 -0.644948 8 H s + 12 -0.587963 2 C px 31 0.491108 6 C px + 17 0.471225 2 C py 16 0.462916 2 C px + 30 0.458873 6 C s 34 -0.434866 7 H s + 27 -0.410377 6 C px 46 0.344534 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.819211D-01 + MO Center= -9.8D-02, -3.2D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.544508 2 C pz 9 -1.013882 1 C pz + 16 1.009150 2 C px 30 -0.951203 6 C s + 45 0.741557 10 C s 46 -0.705079 10 C px + 14 -0.629684 2 C pz 6 0.573134 1 C s + 17 -0.539916 2 C py 7 -0.487964 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.328693D-01 + MO Center= -1.8D-01, -2.8D-02, -7.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.196417 1 C py 16 1.178239 2 C px + 17 -1.098948 2 C py 48 0.996496 10 C pz + 30 -0.881460 6 C s 46 -0.825341 10 C px + 9 0.725244 1 C pz 47 0.715751 10 C py + 22 -0.710110 4 H s 50 -0.703999 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.760839D-01 + MO Center= -6.5D-01, 1.9D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.913592 2 C px 30 -0.810588 6 C s + 18 0.689907 2 C pz 20 -0.554136 3 H s + 9 -0.543959 1 C pz 19 0.534143 3 H s + 8 0.520912 1 C py 17 -0.497401 2 C py + 38 0.483475 9 H s 21 0.474942 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.934024D-01 + MO Center= 1.9D-01, 8.7D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.428125 10 C px 17 -1.018190 2 C py + 16 -0.928571 2 C px 52 -0.897151 12 H s + 6 -0.781999 1 C s 9 -0.770830 1 C pz + 8 0.763981 1 C py 24 0.703638 5 H s + 37 -0.696473 8 H s 42 -0.684053 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042132D+00 + MO Center= -6.1D-01, -3.7D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.829289 3 H s 18 0.697993 2 C pz + 19 -0.636109 3 H s 50 -0.531996 11 H s + 39 0.526366 9 H s 37 -0.520768 8 H s + 21 0.515946 4 H s 22 -0.484598 4 H s + 49 0.486789 11 H s 31 0.478716 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056012D+00 + MO Center= 6.5D-01, -4.6D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386487 6 C py 35 1.231185 7 H s + 37 -1.229008 8 H s 31 0.888449 6 C px + 46 -0.790957 10 C px 22 0.760817 4 H s + 28 -0.684341 6 C py 8 -0.596139 1 C py + 52 0.551268 12 H s 33 -0.545710 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084005D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.130722 9 H s 20 -0.909999 3 H s + 50 -0.748161 11 H s 38 -0.741703 9 H s + 22 0.685508 4 H s 19 0.544768 3 H s + 48 0.490070 10 C pz 9 -0.454613 1 C pz + 49 0.436329 11 H s 44 -0.423724 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088104D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.817526 5 H s 24 -0.618323 5 H s + 32 -0.594061 6 C py 51 -0.576432 12 H s + 46 0.508509 10 C px 31 -0.492943 6 C px + 49 0.480167 11 H s 21 -0.471190 4 H s + 22 0.456296 4 H s 50 -0.426449 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115784D+00 + MO Center= 1.2D-01, -2.0D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.024958 5 H s 51 -0.751704 12 H s + 52 0.748488 12 H s 23 -0.717726 5 H s + 35 -0.618505 7 H s 30 0.547698 6 C s + 37 -0.524544 8 H s 6 -0.502100 1 C s + 31 0.495606 6 C px 16 -0.375520 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147080D+00 + MO Center= -1.3D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.027948 10 C py 52 -0.961740 12 H s + 17 0.700785 2 C py 6 -0.612185 1 C s + 16 -0.606317 2 C px 24 0.597697 5 H s + 46 0.594617 10 C px 50 -0.596845 11 H s + 31 -0.558747 6 C px 38 0.529475 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164106D+00 + MO Center= 2.4D-04, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.614392 2 C px 30 -1.584767 6 C s + 31 1.376866 6 C px 17 -1.284378 2 C py + 18 1.140044 2 C pz 45 0.859371 10 C s + 8 0.777841 1 C py 35 -0.722985 7 H s + 15 0.638680 2 C s 12 -0.635006 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.428993D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.333405 6 C s 26 -1.262232 6 C s + 11 -0.926836 2 C s 15 0.881081 2 C s + 16 -0.846877 2 C px 37 -0.627596 8 H s + 35 -0.600298 7 H s 2 -0.549038 1 C s + 45 0.544458 10 C s 41 -0.528547 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516651D+00 + MO Center= 6.6D-01, -4.5D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087301 2 C py 32 -2.266129 6 C py + 16 2.241668 2 C px 45 -1.599460 10 C s + 31 -1.443131 6 C px 18 -1.343995 2 C pz + 6 1.304525 1 C s 33 1.041267 6 C pz + 7 0.823961 1 C px 35 -0.822254 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752827D+00 + MO Center= 4.3D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.627025 6 C s 6 -2.191277 1 C s + 16 -1.827751 2 C px 45 -1.766741 10 C s + 15 -1.644476 2 C s 26 -1.283884 6 C s + 2 0.984428 1 C s 41 0.971438 10 C s + 31 -0.830631 6 C px 32 0.732464 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904067D+00 + MO Center= 1.4D-01, -6.1D-03, 3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.098489 2 C s 45 -2.934072 10 C s + 30 -2.383220 6 C s 6 -2.256980 1 C s + 11 -1.651271 2 C s 41 1.038530 10 C s + 2 0.786983 1 C s 31 0.644043 6 C px + 47 0.561720 10 C py 7 -0.547910 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044091D+00 + MO Center= -5.8D-01, 8.1D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.258442 1 C s 45 -3.846680 10 C s + 17 2.181532 2 C py 16 1.650909 2 C px + 2 -1.554934 1 C s 41 1.439991 10 C s + 18 -0.873379 2 C pz 7 0.796496 1 C px + 32 -0.794884 6 C py 47 0.761010 10 C py + + + center of mass + -------------- + x = 0.16271712 y = -0.23747704 z = 0.11142946 + + moments of inertia (a.u.) + ------------------ + 209.281261171692 -23.094969311919 -22.051825967051 + -23.094969311919 248.497598758909 74.738931563685 + -22.051825967051 74.738931563685 340.291114151985 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159694 -2.125724 -2.125724 4.091754 + 1 0 1 0 0.045897 3.612593 3.612593 -7.179290 + 1 0 0 1 -0.112644 -1.454276 -1.454276 2.795909 + + 2 2 0 0 -19.124241 -71.364621 -71.364621 123.605001 + 2 1 1 0 0.367437 -7.130444 -7.130444 14.628325 + 2 1 0 1 0.059197 -6.709454 -6.709454 13.478105 + 2 0 2 0 -19.444633 -60.116804 -60.116804 100.788976 + 2 0 1 1 -0.569588 23.497642 23.497642 -47.564872 + 2 0 0 2 -20.492070 -30.821176 -30.821176 41.150282 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260839 -1.550901 0.363638 -0.000179 0.000781 -0.002098 + 2 C 0.304307 -0.284134 0.275561 -0.000788 0.001351 -0.001118 + 3 H -2.892252 -2.083194 -1.547491 -0.002063 -0.001075 -0.001011 + 4 H -3.692634 -0.264660 1.132987 0.000100 0.000107 -0.001268 + 5 H -2.190693 -3.257054 1.519358 0.001517 0.001777 -0.001314 + 6 C 2.419190 -1.316074 1.153344 -0.000349 0.000324 -0.005538 + 7 H 2.401851 -3.086549 2.169196 -0.002288 0.004164 -0.000617 + 8 H 4.217138 -0.358887 0.907899 -0.001024 0.001731 -0.002390 + 9 H 0.024528 1.463934 -3.146262 0.005370 -0.014900 0.006586 + 10 C 0.377007 2.130102 -1.216496 -0.000866 0.001650 0.001997 + 11 H -1.043658 3.488540 -0.542187 0.001246 0.002719 0.006913 + 12 H 2.229479 3.044628 -1.153874 -0.000675 0.001371 -0.000142 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36932465731928 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 127.9 + Time prior to 1st pass: 127.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3712801222 -2.76D+02 3.54D-05 2.64D-06 128.0 + d= 0,ls=0.0,diis 2 -156.3712805518 -4.30D-07 6.51D-06 4.96D-08 128.0 + + + Total DFT energy = -156.371280551771 + One electron energy = -445.401345182724 + Coulomb energy = 193.973166871366 + Exchange-Corr. energy = -24.599715352782 + Nuclear repulsion energy = 119.656613112369 + + Numeric. integr. density = 31.999992095302 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012803D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985439 2 C s 11 0.110129 2 C s + 15 -0.095757 2 C s 30 0.033359 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011358D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 1.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.980326 1 C s 2 0.112156 1 C s + 40 -0.106821 10 C s 6 -0.095128 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011112D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.980221 10 C s 41 0.111716 10 C s + 1 0.105557 1 C s 45 -0.093118 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009988D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985134 6 C s 26 0.106535 6 C s + 30 -0.081370 6 C s 15 0.025489 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.054298D-01 + MO Center= 1.2D-01, -1.2D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332857 2 C s 45 0.244399 10 C s + 6 0.233555 1 C s 30 0.196056 6 C s + 11 0.171362 2 C s 10 -0.162314 2 C s + 26 0.112523 6 C s 40 -0.102414 10 C s + 25 -0.101870 6 C s 41 0.101591 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.907937D-01 + MO Center= -5.5D-01, -5.7D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.502031 1 C s 45 -0.416762 10 C s + 1 -0.164314 1 C s 2 0.155374 1 C s + 40 0.136057 10 C s 41 -0.127926 10 C s + 13 -0.100618 2 C py 23 0.099788 5 H s + 12 -0.098121 2 C px 19 0.092991 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787330D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415117 6 C s 45 -0.348214 10 C s + 6 -0.223987 1 C s 26 0.172453 6 C s + 25 -0.163843 6 C s 12 0.153015 2 C px + 40 0.113433 10 C s 41 -0.108583 10 C s + 34 0.096766 7 H s 13 -0.094008 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.191316D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468248 2 C s 30 -0.281383 6 C s + 45 -0.193140 10 C s 6 -0.186746 1 C s + 27 -0.179111 6 C px 3 0.144310 1 C px + 43 -0.141585 10 C py 11 0.138222 2 C s + 10 -0.134429 2 C s 34 -0.124877 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.518097D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.227722 6 C py 3 -0.170069 1 C px + 34 -0.158443 7 H s 32 0.144854 6 C py + 13 0.144050 2 C py 12 0.136816 2 C px + 36 0.133054 8 H s 42 0.127662 10 C px + 35 -0.126703 7 H s 27 0.117500 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.440651D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.196769 6 C px 4 0.194177 1 C py + 42 -0.177477 10 C px 12 -0.175077 2 C px + 23 -0.153504 5 H s 51 -0.147370 12 H s + 8 0.138792 1 C py 30 0.132583 6 C s + 43 -0.132289 10 C py 46 -0.130690 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.335444D-01 + MO Center= -4.7D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.224047 10 C pz 5 0.182804 1 C pz + 48 0.163228 10 C pz 38 -0.161244 9 H s + 39 -0.145124 9 H s 4 0.136161 1 C py + 9 0.133702 1 C pz 43 0.134246 10 C py + 49 0.129886 11 H s 21 0.128173 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.862869D-01 + MO Center= -8.0D-01, 7.7D-02, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.265856 1 C pz 9 0.212553 1 C pz + 44 -0.204484 10 C pz 19 -0.185013 3 H s + 20 -0.170044 3 H s 48 -0.163023 10 C pz + 38 0.159012 9 H s 43 -0.152993 10 C py + 21 0.151089 4 H s 49 -0.142778 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.698059D-01 + MO Center= -2.6D-01, -4.8D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210336 1 C py 23 -0.195486 5 H s + 24 -0.183848 5 H s 27 -0.179845 6 C px + 8 0.170034 1 C py 42 0.167994 10 C px + 3 -0.150825 1 C px 5 -0.145037 1 C pz + 36 -0.140252 8 H s 37 -0.137540 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.624202D-01 + MO Center= 1.9D-01, 4.5D-01, -2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.256776 10 C px 12 -0.231529 2 C px + 46 0.214656 10 C px 3 0.179191 1 C px + 51 0.168783 12 H s 27 0.167741 6 C px + 52 0.164635 12 H s 16 -0.144427 2 C px + 50 -0.144281 11 H s 7 0.137673 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.338275D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.243885 2 C py 43 -0.215764 10 C py + 3 -0.185096 1 C px 17 0.168217 2 C py + 47 -0.166447 10 C py 35 0.160291 7 H s + 4 -0.159408 1 C py 44 0.157533 10 C pz + 28 -0.150810 6 C py 37 -0.146576 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.410679D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331350 6 C pz 29 0.305064 6 C pz + 18 0.278109 2 C pz 14 0.268857 2 C pz + 32 0.180604 6 C py 28 0.169555 6 C py + 13 0.144538 2 C py 17 0.142076 2 C py + 39 0.132010 9 H s 20 0.128092 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.658766D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554518 6 C pz 18 0.528628 2 C pz + 14 0.324364 2 C pz 20 0.325912 3 H s + 32 -0.312253 6 C py 17 0.303900 2 C py + 39 0.298580 9 H s 29 -0.292744 6 C pz + 22 -0.216224 4 H s 50 -0.201981 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.190060D-01 + MO Center= -2.2D-01, 5.2D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251180 1 C s 45 1.217779 10 C s + 52 -0.667951 12 H s 22 -0.663713 4 H s + 24 -0.655507 5 H s 30 0.645577 6 C s + 50 -0.638000 11 H s 20 -0.627071 3 H s + 39 -0.628652 9 H s 37 -0.543025 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.570688D-01 + MO Center= -8.3D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.861050 12 H s 46 -0.800900 10 C px + 24 0.749412 5 H s 50 -0.689293 11 H s + 22 -0.651715 4 H s 39 -0.638583 9 H s + 37 0.570932 8 H s 20 -0.515905 3 H s + 8 0.485572 1 C py 7 -0.437016 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.679551D-01 + MO Center= 5.1D-01, -5.6D-01, 4.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.040334 7 H s 37 -0.889687 8 H s + 32 0.680259 6 C py 24 0.668861 5 H s + 8 0.584297 1 C py 6 0.450912 1 C s + 45 -0.437719 10 C s 52 -0.439149 12 H s + 22 -0.418114 4 H s 50 0.411042 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.836760D-01 + MO Center= -6.7D-01, 7.1D-02, -3.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.747580 1 C s 45 -1.567964 10 C s + 20 -0.836530 3 H s 24 -0.828998 5 H s + 39 0.801154 9 H s 22 -0.758572 4 H s + 50 0.723456 11 H s 52 0.706760 12 H s + 7 -0.283279 1 C px 47 -0.250093 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.900675D-01 + MO Center= 3.0D-01, -1.8D-01, -1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.258359 6 C s 39 0.843995 9 H s + 37 -0.811471 8 H s 35 -0.750599 7 H s + 45 -0.727636 10 C s 20 0.617136 3 H s + 22 -0.591066 4 H s 50 -0.547417 11 H s + 52 0.535092 12 H s 48 0.522467 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.001858D-01 + MO Center= -8.3D-02, -2.5D-01, 2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.302381 6 C s 22 0.817802 4 H s + 35 -0.812417 7 H s 20 -0.790421 3 H s + 9 -0.783685 1 C pz 37 -0.673294 8 H s + 45 -0.656751 10 C s 50 0.628629 11 H s + 52 0.532601 12 H s 48 -0.518360 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.065620D-01 + MO Center= -7.5D-01, 4.2D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.055009 9 H s 50 1.056919 11 H s + 20 0.981729 3 H s 22 -0.827485 4 H s + 48 -0.826977 10 C pz 9 0.764860 1 C pz + 47 -0.565767 10 C py 8 0.347829 1 C py + 52 0.258281 12 H s 45 -0.248959 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.352979D-01 + MO Center= 2.3D-01, -1.2D-01, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.037801 5 H s 52 -1.041811 12 H s + 46 0.836964 10 C px 35 -0.776424 7 H s + 37 0.716315 8 H s 8 0.671589 1 C py + 22 -0.612309 4 H s 50 0.559011 11 H s + 45 0.516513 10 C s 32 -0.475844 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.531793D-01 + MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.861944 2 C s 6 -1.121956 1 C s + 45 -1.063409 10 C s 7 -0.989777 1 C px + 47 0.949805 10 C py 30 -0.727741 6 C s + 16 -0.604511 2 C px 8 -0.532745 1 C py + 48 -0.415530 10 C pz 18 -0.361247 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.455292D-01 + MO Center= 2.9D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.793081 2 C py 16 1.320044 2 C px + 7 1.283638 1 C px 32 -1.191564 6 C py + 45 -1.172948 10 C s 37 1.142551 8 H s + 47 1.131718 10 C py 6 1.116435 1 C s + 35 -1.090565 7 H s 18 -0.783492 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332480D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.904896 6 C s 16 -2.595019 2 C px + 31 -2.420616 6 C px 15 -2.322730 2 C s + 17 1.244131 2 C py 32 1.179531 6 C py + 18 -1.165813 2 C pz 33 -1.007192 6 C pz + 8 -0.853844 1 C py 46 0.815376 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.501346D-01 + MO Center= -3.9D-01, 8.3D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.590215 10 C px 8 0.563529 1 C py + 42 0.457489 10 C px 4 -0.446678 1 C py + 9 -0.374451 1 C pz 23 0.368591 5 H s + 51 0.354000 12 H s 47 -0.323398 10 C py + 27 -0.310578 6 C px 15 -0.287764 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.904042D-01 + MO Center= -3.4D-01, -5.3D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.065531 1 C px 3 -0.695419 1 C px + 16 0.597212 2 C px 32 -0.585555 6 C py + 46 -0.453880 10 C px 31 -0.409380 6 C px + 48 -0.361993 10 C pz 6 0.342571 1 C s + 27 0.305811 6 C px 47 0.294449 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.025976D-01 + MO Center= 3.9D-01, -4.7D-02, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.802810 10 C py 29 -0.595433 6 C pz + 9 0.566448 1 C pz 33 0.532733 6 C pz + 43 -0.446653 10 C py 14 -0.390399 2 C pz + 17 0.365252 2 C py 16 -0.351304 2 C px + 49 -0.283998 11 H s 5 -0.266396 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156538D-01 + MO Center= 1.7D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.710053 10 C py 16 0.704104 2 C px + 48 0.669776 10 C pz 8 0.607049 1 C py + 15 -0.609199 2 C s 43 0.501792 10 C py + 7 0.498292 1 C px 44 -0.476144 10 C pz + 30 -0.431875 6 C s 18 0.424449 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677244D-01 + MO Center= -3.4D-01, 1.3D-01, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.911913 10 C pz 9 -0.793410 1 C pz + 8 -0.574974 1 C py 44 -0.566661 10 C pz + 47 0.557902 10 C py 5 0.478612 1 C pz + 19 -0.346180 3 H s 38 0.341585 9 H s + 4 0.331091 1 C py 21 0.307971 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.137432D-01 + MO Center= 6.5D-01, -2.9D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.751236 6 C pz 29 -0.662624 6 C pz + 32 0.516156 6 C py 17 -0.492213 2 C py + 28 -0.458211 6 C py 16 0.428291 2 C px + 48 -0.401374 10 C pz 30 -0.379260 6 C s + 14 0.336282 2 C pz 9 -0.286266 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.424679D-01 + MO Center= 3.1D-01, -1.4D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.869041 2 C py 16 0.722114 2 C px + 47 0.690938 10 C py 13 -0.644402 2 C py + 8 0.508390 1 C py 48 -0.505966 10 C pz + 34 0.480563 7 H s 7 0.459682 1 C px + 30 -0.397848 6 C s 51 -0.362164 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.511349D-01 + MO Center= 9.6D-01, -5.2D-01, 5.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650592 8 H s 7 0.642978 1 C px + 12 -0.560697 2 C px 31 0.532239 6 C px + 30 0.504784 6 C s 34 -0.462758 7 H s + 17 0.434854 2 C py 27 -0.434428 6 C px + 16 0.387866 2 C px 46 0.368926 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.868626D-01 + MO Center= -7.8D-02, -1.9D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.527751 2 C pz 16 1.192173 2 C px + 30 -1.066184 6 C s 9 -1.049971 1 C pz + 46 -0.760386 10 C px 45 0.742233 10 C s + 6 0.638075 1 C s 14 -0.594846 2 C pz + 48 -0.477908 10 C pz 20 -0.475062 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.341311D-01 + MO Center= -1.7D-01, -2.0D-02, -8.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.190517 2 C px 8 1.180543 1 C py + 17 -1.064508 2 C py 48 0.969212 10 C pz + 30 -0.875617 6 C s 46 -0.859207 10 C px + 9 0.737285 1 C pz 22 -0.712231 4 H s + 47 0.703642 10 C py 50 -0.705881 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.746858D-01 + MO Center= -6.1D-01, 7.8D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.946848 2 C px 30 -0.803693 6 C s + 18 0.637656 2 C pz 19 0.520641 3 H s + 8 0.496653 1 C py 38 0.492698 9 H s + 20 -0.488128 3 H s 17 -0.481630 2 C py + 21 0.479418 4 H s 49 0.460908 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.941536D-01 + MO Center= 1.7D-01, 5.5D-03, -4.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.386007 10 C px 17 -1.032289 2 C py + 16 -0.877534 2 C px 52 -0.859887 12 H s + 8 0.810291 1 C py 9 -0.775005 1 C pz + 6 -0.759754 1 C s 24 0.734420 5 H s + 37 -0.700448 8 H s 35 0.678765 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042271D+00 + MO Center= -6.0D-01, 2.1D-02, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.802531 3 H s 18 0.696279 2 C pz + 19 -0.622042 3 H s 39 0.563954 9 H s + 50 -0.560780 11 H s 21 0.508725 4 H s + 38 -0.502010 9 H s 49 0.496709 11 H s + 37 -0.486678 8 H s 22 -0.480508 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054875D+00 + MO Center= 6.9D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.399838 6 C py 35 1.247029 7 H s + 37 -1.221945 8 H s 31 0.867990 6 C px + 46 -0.785318 10 C px 22 0.736376 4 H s + 28 -0.693836 6 C py 8 -0.587977 1 C py + 33 -0.548329 6 C pz 52 0.550067 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.081533D+00 + MO Center= -6.6D-01, 3.5D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.109631 9 H s 20 -0.957974 3 H s + 50 -0.823106 11 H s 22 0.756541 4 H s + 38 -0.717785 9 H s 19 0.569212 3 H s + 9 -0.520457 1 C pz 48 0.515286 10 C pz + 49 0.488970 11 H s 44 -0.435208 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088866D+00 + MO Center= -3.4D-01, -2.8D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.844139 5 H s 24 -0.649660 5 H s + 51 -0.621398 12 H s 32 -0.602270 6 C py + 46 0.498443 10 C px 31 -0.495030 6 C px + 17 -0.461111 2 C py 49 0.423235 11 H s + 16 -0.416340 2 C px 21 -0.402051 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114399D+00 + MO Center= 3.1D-01, -9.0D-02, 9.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.954892 5 H s 52 0.853065 12 H s + 51 -0.797660 12 H s 23 -0.683808 5 H s + 35 -0.626317 7 H s 37 -0.593659 8 H s + 31 0.576470 6 C px 30 0.484673 6 C s + 6 -0.455923 1 C s 27 -0.385384 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148118D+00 + MO Center= -4.3D-01, 4.5D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.935406 10 C py 52 -0.917887 12 H s + 24 0.690787 5 H s 8 0.668064 1 C py + 46 0.606424 10 C px 6 -0.585268 1 C s + 50 -0.578724 11 H s 38 0.517053 9 H s + 49 0.519623 11 H s 39 -0.474966 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164829D+00 + MO Center= 1.2D-01, -2.6D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.697518 2 C px 30 -1.635682 6 C s + 31 1.416825 6 C px 17 -1.361980 2 C py + 18 1.226465 2 C pz 45 0.784499 10 C s + 35 -0.740391 7 H s 8 0.689545 1 C py + 37 -0.678897 8 H s 15 0.674873 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427223D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.315530 6 C s 26 -1.257235 6 C s + 11 -0.927188 2 C s 15 0.887990 2 C s + 16 -0.831351 2 C px 37 -0.624127 8 H s + 35 -0.596994 7 H s 45 0.548139 10 C s + 2 -0.544509 1 C s 41 -0.537410 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515215D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.084275 2 C py 32 -2.256925 6 C py + 16 2.228945 2 C px 45 -1.554674 10 C s + 31 -1.420145 6 C px 18 -1.339423 2 C pz + 6 1.303905 1 C s 33 1.024764 6 C pz + 7 0.830745 1 C px 35 -0.811011 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749481D+00 + MO Center= 4.4D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.671145 6 C s 6 -2.120595 1 C s + 16 -1.822893 2 C px 45 -1.781807 10 C s + 15 -1.708970 2 C s 26 -1.294195 6 C s + 41 0.969044 10 C s 2 0.959620 1 C s + 31 -0.850968 6 C px 32 0.700794 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907329D+00 + MO Center= 1.0D-01, -3.2D-02, 3.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.038142 2 C s 45 -2.871227 10 C s + 6 -2.404877 1 C s 30 -2.293062 6 C s + 11 -1.643111 2 C s 41 1.016055 10 C s + 2 0.842456 1 C s 31 0.613159 6 C px + 7 -0.571308 1 C px 47 0.522268 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040245D+00 + MO Center= -5.7D-01, 1.0D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.196714 1 C s 45 -3.895163 10 C s + 17 2.178059 2 C py 16 1.629832 2 C px + 2 -1.542178 1 C s 41 1.451290 10 C s + 18 -0.905466 2 C pz 32 -0.823284 6 C py + 7 0.777449 1 C px 47 0.740519 10 C py + + + center of mass + -------------- + x = 0.16345788 y = -0.23575051 z = 0.10787190 + + moments of inertia (a.u.) + ------------------ + 211.031870514025 -22.799394273579 -22.401394103337 + -22.799394273579 249.717686980200 76.095330364653 + -22.401394103337 76.095330364653 340.848582506769 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158014 -2.131653 -2.131653 4.105291 + 1 0 1 0 0.046348 3.569673 3.569673 -7.092999 + 1 0 0 1 -0.121538 -1.386436 -1.386436 2.651334 + + 2 2 0 0 -19.100102 -71.384549 -71.384549 123.668995 + 2 1 1 0 0.320449 -7.022830 -7.022830 14.366110 + 2 1 0 1 0.084051 -6.807931 -6.807931 13.699913 + 2 0 2 0 -19.409600 -60.321739 -60.321739 101.233879 + 2 0 1 1 -0.655901 23.915533 23.915533 -48.486967 + 2 0 0 2 -20.483568 -31.177871 -31.177871 41.872174 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.258370 -1.551339 0.368289 -0.000105 0.000711 -0.001125 + 2 C 0.307567 -0.286443 0.267118 -0.000645 0.001022 0.000423 + 3 H -2.876980 -2.073387 -1.547515 -0.000915 -0.000368 -0.000640 + 4 H -3.692919 -0.264354 1.133711 -0.000377 0.000061 -0.001150 + 5 H -2.200448 -3.261980 1.520713 0.000872 0.001158 -0.000989 + 6 C 2.420083 -1.314181 1.166230 -0.000265 0.000364 -0.002856 + 7 H 2.420637 -3.103625 2.156691 -0.000884 0.002116 -0.000864 + 8 H 4.222574 -0.367182 0.912703 -0.000832 0.001205 -0.002249 + 9 H 0.003671 1.558618 -3.190320 0.003078 -0.009171 0.004374 + 10 C 0.375069 2.132605 -1.234617 -0.000303 0.000523 0.001883 + 11 H -1.060768 3.481776 -0.584948 0.000953 0.001494 0.003198 + 12 H 2.223425 3.053279 -1.151821 -0.000577 0.000885 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.37128055177072 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 128.3 + Time prior to 1st pass: 128.3 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3722999438 -2.76D+02 4.52D-05 4.39D-06 128.3 + d= 0,ls=0.0,diis 2 -156.3723006500 -7.06D-07 8.05D-06 7.48D-08 128.4 + + + Total DFT energy = -156.372300649951 + One electron energy = -444.935656435930 + Coulomb energy = 193.736518069883 + Exchange-Corr. energy = -24.594028057912 + Nuclear repulsion energy = 119.420865774008 + + Numeric. integr. density = 31.999998887758 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012926D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985500 2 C s 11 0.110031 2 C s + 15 -0.095182 2 C s 30 0.033051 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011332D+01 + MO Center= -1.2D+00, -7.6D-01, 1.7D-01, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.971289 1 C s 40 -0.171062 10 C s + 2 0.111263 1 C s 6 -0.094690 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011180D+01 + MO Center= 1.6D-01, 1.1D+00, -6.4D-01, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.971072 10 C s 1 0.169866 1 C s + 41 0.110430 10 C s 45 -0.091347 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010091D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985111 6 C s 26 0.106468 6 C s + 30 -0.081021 6 C s 15 0.025233 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.039167D-01 + MO Center= 1.2D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333367 2 C s 45 0.241122 10 C s + 6 0.237976 1 C s 30 0.197145 6 C s + 11 0.171439 2 C s 10 -0.162092 2 C s + 26 0.112882 6 C s 25 -0.102210 6 C s + 40 -0.101095 10 C s 41 0.100500 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.903991D-01 + MO Center= -5.3D-01, -1.2D-02, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.493797 1 C s 45 -0.425986 10 C s + 1 -0.161798 1 C s 2 0.153049 1 C s + 40 0.139289 10 C s 41 -0.131187 10 C s + 13 -0.100933 2 C py 23 0.098162 5 H s + 12 -0.095226 2 C px 19 0.091809 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787152D-01 + MO Center= 4.7D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415493 6 C s 45 -0.341038 10 C s + 6 -0.235886 1 C s 26 0.172382 6 C s + 25 -0.163619 6 C s 12 0.153994 2 C px + 40 0.111174 10 C s 41 -0.106510 10 C s + 34 0.095891 7 H s 36 0.093262 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.202076D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465587 2 C s 30 -0.282660 6 C s + 6 -0.187716 1 C s 45 -0.187527 10 C s + 27 -0.179060 6 C px 3 0.142125 1 C px + 43 -0.140122 10 C py 11 0.138527 2 C s + 10 -0.134469 2 C s 34 -0.127071 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514588D-01 + MO Center= 4.5D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225616 6 C py 3 -0.173426 1 C px + 34 -0.154833 7 H s 13 0.149992 2 C py + 32 0.144728 6 C py 12 0.134626 2 C px + 36 0.133706 8 H s 42 0.130000 10 C px + 35 -0.124072 7 H s 27 0.121132 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.439885D-01 + MO Center= 1.4D-01, -1.9D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197387 1 C py 27 0.196660 6 C px + 12 -0.176885 2 C px 42 -0.176924 10 C px + 23 -0.155387 5 H s 51 -0.144983 12 H s + 8 0.141470 1 C py 46 -0.130215 10 C px + 43 -0.127526 10 C py 30 0.126416 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.312787D-01 + MO Center= -5.3D-01, 2.1D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.214246 10 C pz 5 0.199537 1 C pz + 48 0.157639 10 C pz 38 -0.151666 9 H s + 9 0.146180 1 C pz 39 -0.138321 9 H s + 19 -0.136354 3 H s 4 0.132810 1 C py + 43 0.133406 10 C py 14 0.131525 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.849520D-01 + MO Center= -7.4D-01, 1.7D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.252975 1 C pz 44 -0.219565 10 C pz + 9 0.202342 1 C pz 19 -0.176351 3 H s + 48 -0.174682 10 C pz 38 0.168954 9 H s + 20 -0.160896 3 H s 43 -0.155684 10 C py + 21 0.150936 4 H s 39 0.151474 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.693261D-01 + MO Center= -1.3D-01, -2.9D-01, 1.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.209729 10 C px 4 0.208366 1 C py + 23 -0.187569 5 H s 24 -0.177301 5 H s + 8 0.166339 1 C py 46 0.162788 10 C px + 27 -0.149029 6 C px 51 0.149718 12 H s + 52 0.141103 12 H s 5 -0.138112 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.644904D-01 + MO Center= 7.8D-02, 2.5D-01, -1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.233266 2 C px 42 -0.223598 10 C px + 3 -0.191189 1 C px 27 -0.188832 6 C px + 46 -0.188510 10 C px 7 -0.146959 1 C px + 16 0.145975 2 C px 51 -0.140914 12 H s + 50 0.138153 11 H s 52 -0.135215 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.339173D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.233928 2 C py 43 -0.214154 10 C py + 3 -0.194959 1 C px 47 -0.166288 10 C py + 17 0.161085 2 C py 4 -0.157654 1 C py + 35 0.156045 7 H s 37 -0.151555 8 H s + 7 -0.149513 1 C px 12 0.148684 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.412433D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332591 6 C pz 29 0.306136 6 C pz + 18 0.274326 2 C pz 14 0.265349 2 C pz + 32 0.177711 6 C py 28 0.166201 6 C py + 13 0.151318 2 C py 17 0.147618 2 C py + 39 0.130685 9 H s 20 0.128514 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.569368D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.556393 6 C pz 18 0.522361 2 C pz + 14 0.322119 2 C pz 17 0.309112 2 C py + 20 0.308507 3 H s 32 -0.305193 6 C py + 39 0.302332 9 H s 29 -0.294971 6 C pz + 22 -0.222082 4 H s 50 -0.206413 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.197140D-01 + MO Center= -2.1D-01, 5.2D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.255319 1 C s 45 1.223529 10 C s + 52 -0.683716 12 H s 24 -0.664093 5 H s + 22 -0.659136 4 H s 30 0.648129 6 C s + 50 -0.640059 11 H s 20 -0.627828 3 H s + 39 -0.615859 9 H s 37 -0.545066 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581706D-01 + MO Center= -1.1D-01, 2.3D-01, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.862507 12 H s 46 0.806882 10 C px + 24 -0.733135 5 H s 50 0.704860 11 H s + 22 0.674437 4 H s 39 0.630269 9 H s + 37 -0.580062 8 H s 20 0.530161 3 H s + 8 -0.488811 1 C py 7 0.447514 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.672236D-01 + MO Center= 4.7D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.050848 7 H s 37 -0.859983 8 H s + 32 0.676888 6 C py 24 0.626261 5 H s + 8 0.557879 1 C py 6 0.524582 1 C s + 45 -0.518290 10 C s 22 -0.441063 4 H s + 50 0.415553 11 H s 52 -0.394095 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.836551D-01 + MO Center= -6.2D-01, 4.2D-02, -3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.712423 1 C s 45 -1.562424 10 C s + 24 -0.885717 5 H s 20 -0.827156 3 H s + 39 0.795298 9 H s 52 0.724769 12 H s + 50 0.710387 11 H s 22 -0.696570 4 H s + 37 0.284883 8 H s 7 -0.281412 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.899253D-01 + MO Center= 4.7D-01, -2.5D-01, -4.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.367837 6 C s 37 -0.865637 8 H s + 35 -0.820034 7 H s 39 0.806820 9 H s + 45 -0.809570 10 C s 52 0.575261 12 H s + 20 0.560192 3 H s 22 -0.543221 4 H s + 24 0.515922 5 H s 6 -0.472129 1 C s + + Vector 23 Occ=0.000000D+00 E= 2.004390D-01 + MO Center= -3.3D-01, -3.1D-01, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.179224 6 C s 20 -0.908296 3 H s + 22 0.885366 4 H s 9 -0.871080 1 C pz + 35 -0.745866 7 H s 50 0.615017 11 H s + 37 -0.587614 8 H s 45 -0.544249 10 C s + 48 -0.507465 10 C pz 24 0.463027 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.054938D-01 + MO Center= -6.8D-01, 5.3D-01, -5.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.104733 11 H s 39 1.077584 9 H s + 20 -0.893877 3 H s 48 0.846322 10 C pz + 22 0.806480 4 H s 9 -0.692245 1 C pz + 47 0.599741 10 C py 8 -0.360748 1 C py + 30 -0.287471 6 C s 52 -0.255144 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.350230D-01 + MO Center= 2.4D-01, -6.4D-02, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.071458 12 H s 24 1.013285 5 H s + 46 0.855426 10 C px 37 0.746896 8 H s + 35 -0.724096 7 H s 8 0.658667 1 C py + 22 -0.619137 4 H s 50 0.547460 11 H s + 32 -0.469736 6 C py 7 -0.451444 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.508929D-01 + MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.853361 2 C s 6 -1.136671 1 C s + 45 -1.041745 10 C s 7 -0.971431 1 C px + 47 0.921862 10 C py 30 -0.712003 6 C s + 16 -0.601667 2 C px 8 -0.545146 1 C py + 48 -0.468232 10 C pz 18 -0.353704 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.453326D-01 + MO Center= 2.7D-01, -1.7D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.795793 2 C py 7 1.291876 1 C px + 16 1.286929 2 C px 32 -1.166237 6 C py + 37 1.131921 8 H s 45 -1.131848 10 C s + 47 1.121669 10 C py 6 1.115428 1 C s + 35 -1.084808 7 H s 18 -0.790730 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.338033D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.882281 6 C s 16 -2.593858 2 C px + 31 -2.405174 6 C px 15 -2.322379 2 C s + 17 1.217742 2 C py 32 1.193007 6 C py + 18 -1.181174 2 C pz 33 -1.041888 6 C pz + 8 -0.854993 1 C py 46 0.812636 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.496154D-01 + MO Center= -3.8D-01, 7.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.597472 10 C px 8 0.560304 1 C py + 42 0.458625 10 C px 4 -0.442163 1 C py + 9 -0.377506 1 C pz 23 0.370547 5 H s + 51 0.353320 12 H s 27 -0.314963 6 C px + 47 -0.296453 10 C py 5 0.273802 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.906440D-01 + MO Center= -2.6D-01, -4.4D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.034856 1 C px 3 -0.671746 1 C px + 32 -0.607546 6 C py 16 0.527163 2 C px + 46 -0.454266 10 C px 31 -0.409356 6 C px + 47 0.404992 10 C py 48 -0.370157 10 C pz + 6 0.313061 1 C s 34 -0.304748 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.008907D-01 + MO Center= 3.4D-01, -8.7D-02, 3.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.757956 10 C py 29 -0.584866 6 C pz + 9 0.564392 1 C pz 33 0.502950 6 C pz + 43 -0.429758 10 C py 16 -0.405512 2 C px + 14 -0.394222 2 C pz 17 0.335605 2 C py + 15 0.277679 2 C s 49 -0.272738 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.133873D-01 + MO Center= 1.4D-01, 2.0D-01, -3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.721867 10 C py 16 0.707507 2 C px + 48 0.681797 10 C pz 15 -0.646571 2 C s + 8 0.607633 1 C py 7 0.515787 1 C px + 43 0.496204 10 C py 44 -0.466209 10 C pz + 18 0.438594 2 C pz 30 -0.431345 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.678500D-01 + MO Center= -3.7D-01, 1.2D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.895956 10 C pz 9 0.839967 1 C pz + 8 0.565231 1 C py 44 0.547871 10 C pz + 47 -0.511769 10 C py 5 -0.496735 1 C pz + 19 0.345735 3 H s 38 -0.344509 9 H s + 4 -0.338033 1 C py 21 -0.303862 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.120633D-01 + MO Center= 6.8D-01, -3.4D-01, 3.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.792097 6 C pz 29 -0.698627 6 C pz + 32 0.499712 6 C py 28 -0.444950 6 C py + 17 -0.417539 2 C py 16 0.363358 2 C px + 14 0.346771 2 C pz 48 -0.339512 10 C pz + 18 -0.289001 2 C pz 30 -0.285455 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.411370D-01 + MO Center= 1.8D-01, -1.7D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.985249 2 C py 47 0.755465 10 C py + 13 -0.647444 2 C py 16 0.629860 2 C px + 7 0.581783 1 C px 48 -0.510375 10 C pz + 8 0.480414 1 C py 34 0.455649 7 H s + 23 0.365829 5 H s 18 -0.355813 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.506990D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.662582 8 H s 31 -0.603305 6 C px + 7 -0.596281 1 C px 12 0.532249 2 C px + 34 0.511599 7 H s 30 -0.508596 6 C s + 27 0.454966 6 C px 46 -0.361400 10 C px + 16 -0.340941 2 C px 17 -0.324602 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.921842D-01 + MO Center= -6.6D-02, -6.8D-02, 7.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.483229 2 C pz 16 1.330406 2 C px + 30 -1.151830 6 C s 9 -1.055391 1 C pz + 46 -0.805291 10 C px 45 0.721112 10 C s + 6 0.689431 1 C s 48 -0.634815 10 C pz + 14 -0.556091 2 C pz 24 0.495838 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.351777D-01 + MO Center= -1.6D-01, -7.2D-03, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.178881 2 C px 8 1.147761 1 C py + 17 -1.019645 2 C py 48 0.954782 10 C pz + 46 -0.883869 10 C px 30 -0.846915 6 C s + 9 0.757281 1 C pz 22 -0.706697 4 H s + 50 -0.708873 11 H s 47 0.700339 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.736337D-01 + MO Center= -5.7D-01, 1.3D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962404 2 C px 30 -0.794354 6 C s + 18 0.590630 2 C pz 19 0.504645 3 H s + 38 0.497687 9 H s 8 0.485922 1 C py + 21 0.480884 4 H s 17 -0.471698 2 C py + 46 -0.473384 10 C px 49 0.472466 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.944784D-01 + MO Center= 1.4D-01, -7.2D-02, -8.5D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.339061 10 C px 17 -1.042705 2 C py + 8 0.860529 1 C py 16 -0.821760 2 C px + 52 -0.817914 12 H s 9 -0.770895 1 C pz + 24 0.759912 5 H s 6 -0.733180 1 C s + 35 0.698742 7 H s 37 -0.701116 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042328D+00 + MO Center= -5.8D-01, 1.1D-01, -3.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.761600 3 H s 18 0.693510 2 C pz + 39 0.613383 9 H s 19 -0.597981 3 H s + 50 -0.595074 11 H s 38 -0.545228 9 H s + 49 0.510874 11 H s 21 0.502901 4 H s + 22 -0.476065 4 H s 37 -0.436911 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.053871D+00 + MO Center= 7.3D-01, -4.8D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.411525 6 C py 35 1.264539 7 H s + 37 -1.216445 8 H s 31 0.850778 6 C px + 46 -0.776144 10 C px 22 0.700125 4 H s + 28 -0.702975 6 C py 8 -0.583483 1 C py + 33 -0.552320 6 C pz 52 0.543036 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079169D+00 + MO Center= -7.9D-01, 2.9D-01, -7.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.066608 9 H s 20 1.003889 3 H s + 50 0.848514 11 H s 22 -0.806390 4 H s + 38 0.681878 9 H s 19 -0.607479 3 H s + 9 0.554297 1 C pz 48 -0.523219 10 C pz + 49 -0.495035 11 H s 21 0.464115 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088726D+00 + MO Center= -2.6D-01, -2.6D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.841029 5 H s 24 -0.651244 5 H s + 51 -0.651200 12 H s 32 -0.620793 6 C py + 31 -0.503907 6 C px 46 0.478749 10 C px + 17 -0.464041 2 C py 52 0.417994 12 H s + 7 -0.414315 1 C px 16 -0.415474 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.112674D+00 + MO Center= 3.9D-01, -6.1D-02, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.915544 5 H s 52 0.908538 12 H s + 51 -0.810252 12 H s 23 -0.675756 5 H s + 31 0.642890 6 C px 37 -0.642714 8 H s + 35 -0.621189 7 H s 30 0.432218 6 C s + 6 -0.416902 1 C s 27 -0.407026 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147811D+00 + MO Center= -5.9D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884890 12 H s 47 0.856403 10 C py + 8 0.752798 1 C py 24 0.727132 5 H s + 46 0.608252 10 C px 50 -0.556414 11 H s + 6 -0.549521 1 C s 45 0.550730 10 C s + 49 0.511550 11 H s 21 -0.486349 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.166599D+00 + MO Center= 1.7D-01, -2.1D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.725648 2 C px 30 -1.655885 6 C s + 31 1.400317 6 C px 17 -1.376875 2 C py + 18 1.269288 2 C pz 35 -0.721845 7 H s + 45 0.721481 10 C s 15 0.701574 2 C s + 37 -0.696907 8 H s 32 -0.672550 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425775D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.303430 6 C s 26 -1.253669 6 C s + 11 -0.928225 2 C s 15 0.896196 2 C s + 16 -0.819062 2 C px 37 -0.622644 8 H s + 35 -0.595017 7 H s 2 -0.540681 1 C s + 41 -0.541905 10 C s 45 0.542545 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511438D+00 + MO Center= 6.4D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082405 2 C py 32 -2.236152 6 C py + 16 2.210188 2 C px 45 -1.499768 10 C s + 31 -1.398932 6 C px 18 -1.331094 2 C pz + 6 1.315948 1 C s 33 0.999956 6 C pz + 7 0.837634 1 C px 35 -0.792285 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745715D+00 + MO Center= 4.5D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.696311 6 C s 6 -2.043728 1 C s + 45 -1.811170 10 C s 16 -1.791144 2 C px + 15 -1.754465 2 C s 26 -1.301484 6 C s + 41 0.968183 10 C s 2 0.938737 1 C s + 31 -0.869712 6 C px 11 0.705506 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909062D+00 + MO Center= 6.8D-02, -5.2D-02, 3.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.973946 2 C s 45 -2.810299 10 C s + 6 -2.521270 1 C s 30 -2.218903 6 C s + 11 -1.633695 2 C s 41 0.995384 10 C s + 2 0.889872 1 C s 7 -0.586430 1 C px + 31 0.580432 6 C px 26 0.489869 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036048D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.144063 1 C s 45 -3.920918 10 C s + 17 2.168287 2 C py 16 1.613741 2 C px + 2 -1.530823 1 C s 41 1.458885 10 C s + 18 -0.924169 2 C pz 32 -0.843453 6 C py + 7 0.763195 1 C px 47 0.717018 10 C py + + + center of mass + -------------- + x = 0.16328084 y = -0.23445024 z = 0.10468912 + + moments of inertia (a.u.) + ------------------ + 213.207562229798 -22.448607534971 -22.923972161031 + -22.448607534971 250.713269192924 77.454424335076 + -22.923972161031 77.454424335076 341.657710899752 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156170 -2.126421 -2.126421 4.096672 + 1 0 1 0 0.050017 3.531823 3.531823 -7.013629 + 1 0 0 1 -0.125386 -1.333471 -1.333471 2.541556 + + 2 2 0 0 -19.090259 -71.346040 -71.346040 123.601821 + 2 1 1 0 0.276519 -6.905682 -6.905682 14.087883 + 2 1 0 1 0.113104 -6.965106 -6.965106 14.043316 + 2 0 2 0 -19.378496 -60.660373 -60.660373 101.942249 + 2 0 1 1 -0.734601 24.332071 24.332071 -49.398743 + 2 0 0 2 -20.467514 -31.532661 -31.532661 42.597808 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.256802 -1.551737 0.369750 -0.000093 0.000551 -0.000150 + 2 C 0.310816 -0.291284 0.254779 -0.000631 0.000533 0.001029 + 3 H -2.863030 -2.056795 -1.551442 0.000544 0.000474 -0.000131 + 4 H -3.690340 -0.263550 1.137026 -0.000736 -0.000037 -0.000928 + 5 H -2.213026 -3.269092 1.515678 0.000141 0.000556 -0.000557 + 6 C 2.417271 -1.317089 1.181392 -0.000407 0.000161 -0.000592 + 7 H 2.434412 -3.120389 2.155417 0.000888 0.000211 -0.000817 + 8 H 4.225991 -0.380766 0.935726 -0.000775 0.000408 -0.001697 + 9 H -0.015141 1.657393 -3.229245 0.001423 -0.004157 0.002235 + 10 C 0.372856 2.139560 -1.250291 -0.000248 -0.000045 0.001193 + 11 H -1.067702 3.484832 -0.606263 0.000556 0.001033 0.000370 + 12 H 2.220656 3.058033 -1.149130 -0.000663 0.000312 0.000043 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.37230064995111 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 128.6 + Time prior to 1st pass: 128.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3726569978 -2.76D+02 4.67D-05 5.26D-06 128.7 + d= 0,ls=0.0,diis 2 -156.3726580932 -1.10D-06 1.05D-05 1.19D-07 128.7 + d= 0,ls=0.0,diis 3 -156.3726580999 -6.73D-09 5.02D-06 1.26D-07 128.8 + + + Total DFT energy = -156.372658099924 + One electron energy = -444.651760963812 + Coulomb energy = 193.592041195547 + Exchange-Corr. energy = -24.590134564602 + Nuclear repulsion energy = 119.277196232943 + + Numeric. integr. density = 31.999994758529 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013005D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985530 2 C s 11 0.109969 2 C s + 15 -0.094840 2 C s 30 0.032898 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011312D+01 + MO Center= -1.1D+00, -6.2D-01, 1.1D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.935061 1 C s 40 -0.314081 10 C s + 2 0.107451 1 C s 6 -0.092263 1 C s + 41 -0.037999 10 C s 45 0.037617 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011227D+01 + MO Center= 5.4D-02, 9.4D-01, -5.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.934663 10 C s 1 0.312955 1 C s + 41 0.105892 10 C s 45 -0.086511 10 C s + 2 0.033565 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.010162D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985091 6 C s 26 0.106429 6 C s + 30 -0.080849 6 C s 15 0.025122 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.030686D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333459 2 C s 6 0.240273 1 C s + 45 0.239249 10 C s 30 0.198030 6 C s + 11 0.171512 2 C s 10 -0.161975 2 C s + 26 0.113093 6 C s 25 -0.102423 6 C s + 40 -0.100287 10 C s 1 -0.099520 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.901242D-01 + MO Center= -5.2D-01, 2.1D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.487523 1 C s 45 -0.433110 10 C s + 1 -0.159828 1 C s 2 0.151193 1 C s + 40 0.141758 10 C s 41 -0.133662 10 C s + 13 -0.101696 2 C py 23 0.097011 5 H s + 12 -0.092500 2 C px 19 0.090691 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787192D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415816 6 C s 45 -0.334000 10 C s + 6 -0.245587 1 C s 26 0.172440 6 C s + 25 -0.163570 6 C s 12 0.155201 2 C px + 40 0.108971 10 C s 41 -0.104489 10 C s + 34 0.095394 7 H s 36 0.093692 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207151D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464089 2 C s 30 -0.283062 6 C s + 6 -0.188387 1 C s 45 -0.184567 10 C s + 27 -0.178904 6 C px 3 0.140836 1 C px + 43 -0.139450 10 C py 11 0.138687 2 C s + 10 -0.134476 2 C s 34 -0.128004 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513184D-01 + MO Center= 4.5D-01, -2.8D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222799 6 C py 3 -0.174721 1 C px + 13 0.153761 2 C py 34 -0.151728 7 H s + 32 0.143642 6 C py 36 0.135098 8 H s + 12 0.131005 2 C px 42 0.129880 10 C px + 27 0.125543 6 C px 35 -0.121839 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.439127D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198295 1 C py 27 0.194872 6 C px + 12 -0.179667 2 C px 42 -0.178032 10 C px + 23 -0.156017 5 H s 51 -0.144349 12 H s + 8 0.142217 1 C py 46 -0.130963 10 C px + 30 0.123798 6 C s 43 -0.124208 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.300623D-01 + MO Center= -5.6D-01, 1.8D-01, -3.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.208245 1 C pz 44 0.209139 10 C pz + 48 0.154613 10 C pz 9 0.152814 1 C pz + 38 -0.144871 9 H s 19 -0.141260 3 H s + 14 0.133454 2 C pz 39 -0.133221 9 H s + 4 0.131768 1 C py 21 0.132022 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.840975D-01 + MO Center= -7.2D-01, 2.3D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.243925 1 C pz 44 -0.229556 10 C pz + 9 0.195164 1 C pz 48 -0.182727 10 C pz + 38 0.173236 9 H s 19 -0.169713 3 H s + 39 0.157533 9 H s 20 -0.154137 3 H s + 43 -0.154276 10 C py 21 0.152429 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.692935D-01 + MO Center= 2.8D-02, -8.2D-02, 6.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244597 10 C px 4 0.199122 1 C py + 46 0.192238 10 C px 23 -0.173101 5 H s + 51 0.172006 12 H s 24 -0.163897 5 H s + 52 0.162060 12 H s 8 0.156911 1 C py + 28 -0.151688 6 C py 5 -0.124814 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.653296D-01 + MO Center= -7.1D-02, 1.5D-02, -2.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.231668 2 C px 27 -0.207283 6 C px + 3 -0.202901 1 C px 42 -0.184113 10 C px + 46 -0.157360 10 C px 7 -0.156182 1 C px + 16 0.145407 2 C px 50 0.124669 11 H s + 22 0.114896 4 H s 31 -0.114199 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.338902D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228567 2 C py 43 -0.214519 10 C py + 3 -0.200294 1 C px 47 -0.167308 10 C py + 17 0.157348 2 C py 4 -0.155386 1 C py + 12 0.155183 2 C px 7 -0.153657 1 C px + 35 0.153756 7 H s 37 -0.153704 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.414040D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331922 6 C pz 29 0.305578 6 C pz + 18 0.271250 2 C pz 14 0.263207 2 C pz + 32 0.177984 6 C py 28 0.165791 6 C py + 13 0.155303 2 C py 17 0.151475 2 C py + 39 0.129512 9 H s 20 0.128332 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.523836D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.555911 6 C pz 18 0.519503 2 C pz + 14 0.320466 2 C pz 17 0.312341 2 C py + 32 -0.303742 6 C py 39 0.299342 9 H s + 20 0.294647 3 H s 29 -0.295798 6 C pz + 22 -0.229749 4 H s 50 -0.215060 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199567D-01 + MO Center= -2.1D-01, 5.1D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253274 1 C s 45 1.227105 10 C s + 52 -0.692325 12 H s 24 -0.668845 5 H s + 22 -0.652777 4 H s 30 0.652273 6 C s + 50 -0.638823 11 H s 20 -0.627293 3 H s + 39 -0.610948 9 H s 37 -0.545228 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584556D-01 + MO Center= -1.1D-01, 2.5D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.858983 12 H s 46 0.813883 10 C px + 24 -0.721163 5 H s 50 0.711435 11 H s + 22 0.671374 4 H s 39 0.639076 9 H s + 37 -0.588567 8 H s 20 0.544691 3 H s + 8 -0.486640 1 C py 7 0.450282 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.666168D-01 + MO Center= 4.6D-01, -5.8D-01, 4.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.052307 7 H s 37 -0.846229 8 H s + 32 0.674133 6 C py 24 0.607978 5 H s + 6 0.560554 1 C s 45 -0.557735 10 C s + 8 0.545917 1 C py 22 -0.452380 4 H s + 20 -0.427129 3 H s 50 0.395421 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.835672D-01 + MO Center= -6.0D-01, 3.9D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.690021 1 C s 45 -1.561653 10 C s + 24 -0.906114 5 H s 20 -0.810113 3 H s + 39 0.791440 9 H s 52 0.739944 12 H s + 50 0.701222 11 H s 22 -0.680935 4 H s + 37 0.300536 8 H s 7 -0.286872 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.904874D-01 + MO Center= 5.5D-01, -3.1D-01, 1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.441900 6 C s 37 -0.887923 8 H s + 35 -0.870860 7 H s 45 -0.828161 10 C s + 39 0.761260 9 H s 52 0.597808 12 H s + 24 0.543398 5 H s 20 0.525839 3 H s + 6 -0.507092 1 C s 22 -0.506552 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.000451D-01 + MO Center= -4.2D-01, -2.6D-01, 1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.099319 6 C s 20 -0.936221 3 H s + 22 0.897662 4 H s 9 -0.890536 1 C pz + 35 -0.699543 7 H s 50 0.654904 11 H s + 37 -0.542984 8 H s 48 -0.537816 10 C pz + 39 -0.493113 9 H s 45 -0.493580 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.046845D-01 + MO Center= -7.0D-01, 5.5D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.111005 11 H s 39 1.069743 9 H s + 20 -0.874370 3 H s 48 0.843481 10 C pz + 22 0.834444 4 H s 9 -0.681531 1 C pz + 47 0.597680 10 C py 8 -0.389022 1 C py + 30 -0.264921 6 C s 35 0.224288 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.349887D-01 + MO Center= 2.6D-01, -4.7D-02, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.088209 12 H s 24 1.004299 5 H s + 46 0.871585 10 C px 37 0.767916 8 H s + 35 -0.695854 7 H s 8 0.637675 1 C py + 22 -0.606484 4 H s 50 0.536396 11 H s + 7 -0.474575 1 C px 32 -0.470300 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.495224D-01 + MO Center= -2.5D-01, -7.2D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.845759 2 C s 6 -1.141982 1 C s + 45 -1.034677 10 C s 7 -0.951498 1 C px + 47 0.908694 10 C py 30 -0.695909 6 C s + 16 -0.601723 2 C px 8 -0.563094 1 C py + 48 -0.505919 10 C pz 18 -0.341626 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449496D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.795360 2 C py 7 1.295667 1 C px + 16 1.267084 2 C px 32 -1.151672 6 C py + 37 1.124645 8 H s 6 1.115379 1 C s + 45 -1.108642 10 C s 47 1.113194 10 C py + 35 -1.082860 7 H s 18 -0.796775 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.344687D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.866835 6 C s 16 -2.588295 2 C px + 31 -2.396280 6 C px 15 -2.322317 2 C s + 17 1.200826 2 C py 18 -1.194058 2 C pz + 32 1.189819 6 C py 33 -1.071659 6 C pz + 8 -0.853217 1 C py 46 0.810913 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.493428D-01 + MO Center= -3.7D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.605743 10 C px 8 0.561683 1 C py + 42 0.461624 10 C px 4 -0.441082 1 C py + 9 -0.377096 1 C pz 23 0.370888 5 H s + 51 0.353714 12 H s 27 -0.314985 6 C px + 47 -0.278848 10 C py 5 0.273399 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910308D-01 + MO Center= -2.0D-01, -3.6D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.001679 1 C px 3 -0.648039 1 C px + 32 -0.613804 6 C py 47 0.486633 10 C py + 16 0.468291 2 C px 46 -0.449280 10 C px + 31 -0.408542 6 C px 48 -0.375256 10 C pz + 43 -0.325733 10 C py 34 -0.311111 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.005659D-01 + MO Center= 3.1D-01, -1.5D-01, 6.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.687116 10 C py 29 -0.578581 6 C pz + 9 0.558105 1 C pz 33 0.484259 6 C pz + 14 -0.406228 2 C pz 16 -0.408105 2 C px + 43 -0.393522 10 C py 7 -0.317093 1 C px + 17 0.289952 2 C py 13 -0.275238 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.117403D-01 + MO Center= 1.1D-01, 2.0D-01, -5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.750740 10 C py 16 -0.731638 2 C px + 48 -0.681086 10 C pz 15 0.675975 2 C s + 8 -0.607734 1 C py 7 -0.542617 1 C px + 43 -0.504123 10 C py 44 0.456747 10 C pz + 18 -0.453830 2 C pz 30 0.443724 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.677056D-01 + MO Center= -3.9D-01, 1.0D-01, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.883617 10 C pz 9 0.866504 1 C pz + 8 0.555523 1 C py 44 0.533606 10 C pz + 5 -0.507475 1 C pz 47 -0.492472 10 C py + 19 0.342116 3 H s 38 -0.343542 9 H s + 4 -0.337260 1 C py 21 -0.304093 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.115321D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.812865 6 C pz 29 -0.714953 6 C pz + 32 0.494616 6 C py 28 -0.439339 6 C py + 17 -0.372553 2 C py 14 0.361668 2 C pz + 18 -0.347927 2 C pz 16 0.313100 2 C px + 48 -0.288649 10 C pz 9 -0.261276 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403313D-01 + MO Center= 1.1D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.031995 2 C py 47 0.785037 10 C py + 13 -0.646158 2 C py 7 0.634178 1 C px + 16 0.583298 2 C px 48 -0.494993 10 C pz + 8 0.464237 1 C py 34 0.439079 7 H s + 18 -0.432478 2 C pz 23 0.380474 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.504074D-01 + MO Center= 1.1D+00, -6.2D-01, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.668731 8 H s 31 0.643392 6 C px + 7 0.565792 1 C px 34 -0.536090 7 H s + 12 -0.518091 2 C px 30 0.492260 6 C s + 27 -0.462241 6 C px 46 0.348181 10 C px + 16 0.331247 2 C px 33 0.309252 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.965298D-01 + MO Center= -7.0D-02, -4.5D-03, 2.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.458046 2 C px 18 1.411853 2 C pz + 30 -1.239468 6 C s 9 -1.026895 1 C pz + 46 -0.875894 10 C px 6 0.732352 1 C s + 45 0.718568 10 C s 48 -0.682313 10 C pz + 24 0.531914 5 H s 52 0.520696 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.343115D-01 + MO Center= -1.4D-01, -6.5D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.099609 1 C py 16 1.098335 2 C px + 17 -0.985603 2 C py 48 0.987051 10 C pz + 46 -0.843540 10 C px 9 0.819945 1 C pz + 30 -0.759399 6 C s 47 0.709587 10 C py + 18 -0.697456 2 C pz 50 -0.696700 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.729883D-01 + MO Center= -5.6D-01, 1.6D-01, -3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.964235 2 C px 30 -0.783654 6 C s + 18 0.556068 2 C pz 38 0.499573 9 H s + 19 0.495931 3 H s 21 0.482084 4 H s + 46 -0.483499 10 C px 49 0.480067 11 H s + 8 0.473693 1 C py 17 -0.465148 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942723D-01 + MO Center= 1.3D-01, -1.1D-01, 1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315351 10 C px 17 -1.047911 2 C py + 8 0.893942 1 C py 16 -0.786384 2 C px + 52 -0.790212 12 H s 24 0.770767 5 H s + 9 -0.757948 1 C pz 6 -0.716620 1 C s + 35 0.708700 7 H s 37 -0.702170 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042356D+00 + MO Center= -6.1D-01, 1.8D-01, -3.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.731504 3 H s 18 0.692743 2 C pz + 39 0.644235 9 H s 50 -0.619203 11 H s + 19 -0.584348 3 H s 38 -0.570829 9 H s + 49 0.525922 11 H s 21 0.512097 4 H s + 22 -0.502837 4 H s 33 -0.407962 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053153D+00 + MO Center= 7.9D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.430634 6 C py 35 1.285418 7 H s + 37 -1.232537 8 H s 31 0.863462 6 C px + 46 -0.770732 10 C px 28 -0.713973 6 C py + 22 0.646092 4 H s 8 -0.581676 1 C py + 33 -0.574045 6 C pz 52 0.525484 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077922D+00 + MO Center= -8.8D-01, 2.8D-01, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.033232 9 H s 20 1.022973 3 H s + 50 0.870845 11 H s 22 -0.849902 4 H s + 38 0.652622 9 H s 19 -0.625193 3 H s + 9 0.573485 1 C pz 48 -0.534585 10 C pz + 49 -0.506746 11 H s 21 0.496787 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088232D+00 + MO Center= -2.0D-01, -2.3D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.833920 5 H s 51 -0.682846 12 H s + 24 -0.650735 5 H s 32 -0.617447 6 C py + 31 -0.491683 6 C px 17 -0.473739 2 C py + 52 0.469444 12 H s 46 0.459291 10 C px + 7 -0.418133 1 C px 16 -0.414409 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111350D+00 + MO Center= 4.1D-01, -7.3D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936285 12 H s 24 0.905182 5 H s + 51 -0.808817 12 H s 23 -0.685049 5 H s + 31 0.677885 6 C px 37 -0.665608 8 H s + 35 -0.612135 7 H s 27 -0.417708 6 C px + 30 0.398780 6 C s 6 -0.387899 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147263D+00 + MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.866455 12 H s 47 0.807859 10 C py + 8 0.790130 1 C py 24 0.740861 5 H s + 46 0.620606 10 C px 45 0.585401 10 C s + 6 -0.537184 1 C s 50 -0.536432 11 H s + 21 -0.506357 4 H s 49 0.506474 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167497D+00 + MO Center= 2.0D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736260 2 C px 30 -1.660796 6 C s + 31 1.386225 6 C px 17 -1.363629 2 C py + 18 1.291527 2 C pz 15 0.715227 2 C s + 35 -0.709832 7 H s 37 -0.703927 8 H s + 45 0.692202 10 C s 6 0.687431 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.424701D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296300 6 C s 26 -1.250953 6 C s + 11 -0.929781 2 C s 15 0.901203 2 C s + 16 -0.812803 2 C px 37 -0.620134 8 H s + 35 -0.594249 7 H s 41 -0.543694 10 C s + 2 -0.538913 1 C s 45 0.535335 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509707D+00 + MO Center= 6.3D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079698 2 C py 32 -2.219420 6 C py + 16 2.195043 2 C px 45 -1.458964 10 C s + 31 -1.393204 6 C px 18 -1.334714 2 C pz + 6 1.324908 1 C s 33 0.989378 6 C pz + 7 0.846273 1 C px 35 -0.778092 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743122D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.709842 6 C s 6 -1.995349 1 C s + 45 -1.834799 10 C s 15 -1.774944 2 C s + 16 -1.764683 2 C px 26 -1.305898 6 C s + 41 0.966844 10 C s 2 0.928279 1 C s + 31 -0.885031 6 C px 11 0.711908 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910190D+00 + MO Center= 5.1D-02, -6.5D-02, 2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940914 2 C s 45 -2.771838 10 C s + 6 -2.582861 1 C s 30 -2.186107 6 C s + 11 -1.627655 2 C s 41 0.982976 10 C s + 2 0.916810 1 C s 7 -0.594858 1 C px + 31 0.567242 6 C px 52 0.494293 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034132D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.114442 1 C s 45 -3.937972 10 C s + 17 2.169589 2 C py 16 1.603885 2 C px + 2 -1.522819 1 C s 41 1.463381 10 C s + 18 -0.940796 2 C pz 32 -0.857326 6 C py + 7 0.757419 1 C px 47 0.703314 10 C py + + + center of mass + -------------- + x = 0.16143794 y = -0.23392821 z = 0.09585991 + + moments of inertia (a.u.) + ------------------ + 214.600287033456 -22.210591098700 -23.200239497966 + -22.210591098700 251.439573791467 78.415489866676 + -23.200239497966 78.415489866676 341.962358169373 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156479 -2.092612 -2.092612 4.028745 + 1 0 1 0 0.054773 3.510884 3.510884 -6.966995 + 1 0 0 1 -0.121672 -1.201004 -1.201004 2.280336 + + 2 2 0 0 -19.089953 -71.288949 -71.288949 123.487944 + 2 1 1 0 0.255340 -6.835274 -6.835274 13.925887 + 2 1 0 1 0.138693 -7.032866 -7.032866 14.204425 + 2 0 2 0 -19.370760 -60.828195 -60.828195 102.285630 + 2 0 1 1 -0.781515 24.604367 24.604367 -49.990248 + 2 0 0 2 -20.449399 -31.795564 -31.795564 43.141729 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.256030 -1.553520 0.368038 -0.000145 0.000399 0.000339 + 2 C 0.312969 -0.297041 0.234128 -0.000554 0.000219 0.001248 + 3 H -2.875070 -2.038039 -1.552830 0.001202 0.000869 0.000071 + 4 H -3.678306 -0.265237 1.157467 -0.000830 0.000037 -0.000740 + 5 H -2.211273 -3.280243 1.501671 -0.000168 0.000182 -0.000287 + 6 C 2.415289 -1.316028 1.184106 -0.000404 0.000025 0.000658 + 7 H 2.437332 -3.122070 2.158933 0.001689 -0.000896 -0.000639 + 8 H 4.227476 -0.383591 0.947831 -0.000628 0.000111 -0.001304 + 9 H -0.069820 1.725817 -3.255214 0.000458 -0.001286 0.000871 + 10 C 0.366058 2.143061 -1.269566 -0.000265 -0.000289 0.000597 + 11 H -1.054389 3.493820 -0.593361 0.000288 0.000733 -0.000952 + 12 H 2.223077 3.043714 -1.184395 -0.000643 -0.000102 0.000136 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.37265809992368 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 129.0 + Time prior to 1st pass: 129.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3728551369 -2.76D+02 3.00D-05 2.26D-06 129.1 + d= 0,ls=0.0,diis 2 -156.3728556235 -4.87D-07 1.01D-05 1.34D-07 129.1 + d= 0,ls=0.0,diis 3 -156.3728556236 -8.05D-11 5.94D-06 1.62D-07 129.2 + + + Total DFT energy = -156.372855623616 + One electron energy = -444.602930271233 + Coulomb energy = 193.567287652956 + Exchange-Corr. energy = -24.589474475251 + Nuclear repulsion energy = 119.252261469913 + + Numeric. integr. density = 31.999994089747 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013013D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985528 2 C s 11 0.109953 2 C s + 15 -0.094792 2 C s 30 0.032909 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011308D+01 + MO Center= -9.8D-01, -5.2D-01, 5.8D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.906785 1 C s 40 -0.388414 10 C s + 2 0.104392 1 C s 6 -0.090121 1 C s + 41 -0.046406 10 C s 45 0.044452 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011237D+01 + MO Center= -2.1D-02, 8.3D-01, -5.4D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.906297 10 C s 1 0.387320 1 C s + 41 0.102483 10 C s 45 -0.083245 10 C s + 2 0.042121 1 C s 6 -0.030094 1 C s + 10 0.025530 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010179D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985085 6 C s 26 0.106422 6 C s + 30 -0.080849 6 C s 15 0.025122 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029237D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333236 2 C s 6 0.240589 1 C s + 45 0.238994 10 C s 30 0.198373 6 C s + 11 0.171582 2 C s 10 -0.161968 2 C s + 26 0.113154 6 C s 25 -0.102494 6 C s + 1 -0.099659 1 C s 40 -0.100093 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.900890D-01 + MO Center= -5.1D-01, 3.8D-02, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.483914 1 C s 45 -0.437670 10 C s + 1 -0.158633 1 C s 2 0.150044 1 C s + 40 0.143283 10 C s 41 -0.135158 10 C s + 13 -0.102878 2 C py 23 0.096454 5 H s + 12 -0.090349 2 C px 19 0.089847 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787273D-01 + MO Center= 4.5D-01, -1.7D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416084 6 C s 45 -0.328249 10 C s + 6 -0.252312 1 C s 26 0.172600 6 C s + 25 -0.163687 6 C s 12 0.156215 2 C px + 40 0.107144 10 C s 41 -0.102795 10 C s + 34 0.095313 7 H s 36 0.093941 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207684D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463800 2 C s 30 -0.282931 6 C s + 6 -0.188337 1 C s 45 -0.184349 10 C s + 27 -0.178552 6 C px 3 0.140502 1 C px + 43 -0.139578 10 C py 11 0.138754 2 C s + 10 -0.134491 2 C s 34 -0.127926 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513607D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.220999 6 C py 3 -0.174740 1 C px + 13 0.155459 2 C py 34 -0.150239 7 H s + 32 0.142634 6 C py 36 0.136509 8 H s + 27 0.129186 6 C px 12 0.128062 2 C px + 42 0.127996 10 C px 35 -0.120802 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.438715D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198336 1 C py 27 0.192716 6 C px + 12 -0.182129 2 C px 42 -0.180338 10 C px + 23 -0.155612 5 H s 51 -0.145111 12 H s + 8 0.142167 1 C py 46 -0.132637 10 C px + 30 0.123930 6 C s 43 -0.122143 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.298921D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210304 1 C pz 44 0.209234 10 C pz + 9 0.154481 1 C pz 48 0.154716 10 C pz + 38 -0.142482 9 H s 19 -0.141134 3 H s + 14 0.134009 2 C pz 21 0.133346 4 H s + 4 0.130739 1 C py 20 -0.130805 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.839769D-01 + MO Center= -7.2D-01, 2.4D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.241390 1 C pz 44 -0.232502 10 C pz + 9 0.193143 1 C pz 48 -0.185331 10 C pz + 38 0.171891 9 H s 19 -0.167247 3 H s + 39 0.156598 9 H s 21 0.154566 4 H s + 20 -0.151801 3 H s 43 -0.151384 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.693014D-01 + MO Center= 5.9D-02, -5.6D-02, 4.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.249032 10 C px 4 0.196289 1 C py + 46 0.196071 10 C px 51 0.175536 12 H s + 23 -0.170628 5 H s 52 0.165381 12 H s + 24 -0.161506 5 H s 8 0.154435 1 C py + 28 -0.155045 6 C py 5 -0.123903 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.653530D-01 + MO Center= -9.5D-02, -2.9D-02, -1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230306 2 C px 27 -0.209065 6 C px + 3 -0.204446 1 C px 42 -0.177266 10 C px + 7 -0.157510 1 C px 46 -0.151979 10 C px + 16 0.144755 2 C px 50 0.119776 11 H s + 22 0.115090 4 H s 31 -0.115330 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.339618D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227697 2 C py 43 -0.216145 10 C py + 3 -0.201958 1 C px 47 -0.168775 10 C py + 12 0.156493 2 C px 17 0.156785 2 C py + 7 -0.154934 1 C px 4 -0.153885 1 C py + 35 0.153326 7 H s 37 -0.153886 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.415118D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330155 6 C pz 29 0.304102 6 C pz + 18 0.269618 2 C pz 14 0.262829 2 C pz + 32 0.180067 6 C py 28 0.167312 6 C py + 13 0.155942 2 C py 17 0.152888 2 C py + 39 0.128655 9 H s 20 0.127782 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.530079D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554069 6 C pz 18 0.520130 2 C pz + 14 0.319929 2 C pz 17 0.312512 2 C py + 32 -0.306558 6 C py 29 -0.295465 6 C pz + 39 0.292293 9 H s 20 0.286930 3 H s + 22 -0.236824 4 H s 50 -0.224708 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199502D-01 + MO Center= -2.0D-01, 4.5D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.250316 1 C s 45 1.228339 10 C s + 52 -0.694340 12 H s 24 -0.672209 5 H s + 30 0.655636 6 C s 22 -0.647187 4 H s + 50 -0.635116 11 H s 20 -0.627167 3 H s + 39 -0.612160 9 H s 37 -0.543596 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.582916D-01 + MO Center= -1.2D-01, 2.3D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.850666 12 H s 46 0.815165 10 C px + 24 -0.723289 5 H s 50 0.705575 11 H s + 22 0.662229 4 H s 39 0.650300 9 H s + 37 -0.580438 8 H s 20 0.563895 3 H s + 8 -0.489511 1 C py 7 0.448506 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.664280D-01 + MO Center= 4.7D-01, -5.7D-01, 4.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.043462 7 H s 37 -0.857225 8 H s + 32 0.671655 6 C py 24 0.601559 5 H s + 6 0.561373 1 C s 45 -0.560423 10 C s + 8 0.542940 1 C py 22 -0.446066 4 H s + 20 -0.430403 3 H s 50 0.379799 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.835253D-01 + MO Center= -6.0D-01, 6.0D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.683395 1 C s 45 -1.572396 10 C s + 24 -0.898213 5 H s 20 -0.794239 3 H s + 39 0.787003 9 H s 52 0.751193 12 H s + 50 0.707338 11 H s 22 -0.697374 4 H s + 7 -0.293261 1 C px 37 0.292736 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.914931D-01 + MO Center= 6.1D-01, -3.6D-01, 7.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.498893 6 C s 35 -0.907750 7 H s + 37 -0.903094 8 H s 45 -0.819172 10 C s + 39 0.711043 9 H s 52 0.613536 12 H s + 24 0.570199 5 H s 6 -0.546489 1 C s + 20 0.508211 3 H s 22 -0.474934 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.993812D-01 + MO Center= -4.2D-01, -1.5D-01, 4.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.044935 6 C s 20 -0.906323 3 H s + 22 0.882529 4 H s 9 -0.867570 1 C pz + 50 0.728343 11 H s 35 -0.662213 7 H s + 48 -0.600276 10 C pz 39 -0.573457 9 H s + 37 -0.525004 8 H s 45 -0.475684 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.044251D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.083082 11 H s 39 1.050711 9 H s + 20 -0.911161 3 H s 22 0.882642 4 H s + 48 0.829921 10 C pz 9 -0.717383 1 C pz + 47 0.570849 10 C py 8 -0.415732 1 C py + 44 0.213058 10 C pz 46 -0.200416 10 C px + + Vector 25 Occ=0.000000D+00 E= 2.351242D-01 + MO Center= 2.6D-01, -6.6D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.088935 12 H s 24 1.010064 5 H s + 46 0.878265 10 C px 37 0.771678 8 H s + 35 -0.696138 7 H s 8 0.622486 1 C py + 22 -0.583187 4 H s 50 0.527383 11 H s + 7 -0.491534 1 C px 32 -0.474437 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.492280D-01 + MO Center= -2.5D-01, -2.5D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.845027 2 C s 6 -1.138522 1 C s + 45 -1.041472 10 C s 7 -0.939633 1 C px + 47 0.912626 10 C py 30 -0.689481 6 C s + 16 -0.602879 2 C px 8 -0.575435 1 C py + 48 -0.513883 10 C pz 18 -0.331187 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448338D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797647 2 C py 7 1.297432 1 C px + 16 1.264623 2 C px 32 -1.149185 6 C py + 6 1.117186 1 C s 37 1.121207 8 H s + 45 -1.107550 10 C s 47 1.112079 10 C py + 35 -1.085434 7 H s 18 -0.797941 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.351145D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862381 6 C s 16 -2.580455 2 C px + 31 -2.393590 6 C px 15 -2.324087 2 C s + 18 -1.206040 2 C pz 17 1.198651 2 C py + 32 1.178969 6 C py 33 -1.094204 6 C pz + 8 -0.850861 1 C py 46 0.811605 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492145D-01 + MO Center= -3.7D-01, 7.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611932 10 C px 8 0.565963 1 C py + 42 0.464702 10 C px 4 -0.443307 1 C py + 9 -0.373850 1 C pz 23 0.369871 5 H s + 51 0.355026 12 H s 27 -0.310969 6 C px + 5 0.272514 1 C pz 47 -0.272556 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.913848D-01 + MO Center= -1.7D-01, -3.2D-01, 8.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.981784 1 C px 3 -0.633665 1 C px + 32 -0.612263 6 C py 47 0.522968 10 C py + 46 -0.440285 10 C px 16 0.435431 2 C px + 31 -0.410346 6 C px 48 -0.384329 10 C pz + 43 -0.347247 10 C py 34 -0.312698 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.010039D-01 + MO Center= 3.1D-01, -2.0D-01, 9.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.619367 10 C py 29 -0.578292 6 C pz + 9 0.552396 1 C pz 33 0.483592 6 C pz + 14 -0.422493 2 C pz 16 -0.362241 2 C px + 43 -0.353798 10 C py 7 -0.315335 1 C px + 48 0.288704 10 C pz 13 -0.282609 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110215D-01 + MO Center= 8.0D-02, 1.9D-01, -6.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.783017 10 C py 16 0.768092 2 C px + 15 -0.692436 2 C s 48 0.662294 10 C pz + 8 0.607677 1 C py 7 0.580303 1 C px + 43 0.520188 10 C py 18 0.462612 2 C pz + 30 -0.463085 6 C s 44 -0.444926 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677043D-01 + MO Center= -3.8D-01, 9.1D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.880810 10 C pz 9 0.875380 1 C pz + 8 0.548749 1 C py 44 0.527859 10 C pz + 5 -0.511473 1 C pz 47 -0.495995 10 C py + 19 0.338503 3 H s 38 -0.338909 9 H s + 4 -0.331565 1 C py 21 -0.308167 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119388D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.821033 6 C pz 29 -0.718953 6 C pz + 32 0.494940 6 C py 28 -0.437166 6 C py + 18 -0.386671 2 C pz 14 0.377388 2 C pz + 17 -0.355679 2 C py 16 0.273045 2 C px + 48 -0.262330 10 C pz 13 0.257256 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.406386D-01 + MO Center= 9.0D-02, -1.8D-01, 9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037387 2 C py 47 0.793602 10 C py + 7 0.645855 1 C px 13 -0.644159 2 C py + 16 0.588298 2 C px 48 -0.486520 10 C pz + 8 0.468542 1 C py 18 -0.447792 2 C pz + 34 0.425915 7 H s 23 0.384199 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.501041D-01 + MO Center= 1.2D+00, -6.3D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671844 8 H s 31 0.651875 6 C px + 7 0.552015 1 C px 34 -0.547090 7 H s + 12 -0.509545 2 C px 30 0.493691 6 C s + 27 -0.465213 6 C px 46 0.345039 10 C px + 16 0.317074 2 C px 33 0.306336 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.983522D-01 + MO Center= -8.1D-02, 7.5D-03, 3.5D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.563114 2 C px 18 1.337863 2 C pz + 30 -1.317392 6 C s 9 -0.977648 1 C pz + 46 -0.951953 10 C px 6 0.762973 1 C s + 45 0.737857 10 C s 48 -0.636151 10 C pz + 8 0.570076 1 C py 24 0.556822 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.327482D-01 + MO Center= -1.4D-01, -1.3D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.045431 1 C py 48 1.046264 10 C pz + 16 0.971931 2 C px 17 -0.959551 2 C py + 9 0.903918 1 C pz 18 -0.811271 2 C pz + 46 -0.757578 10 C px 47 0.723113 10 C py + 50 -0.674985 11 H s 22 -0.666211 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.727811D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.961644 2 C px 30 -0.777754 6 C s + 18 0.537370 2 C pz 38 0.499576 9 H s + 19 0.494025 3 H s 46 -0.487504 10 C px + 21 0.483613 4 H s 49 0.483530 11 H s + 8 0.467669 1 C py 17 -0.464688 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.940255D-01 + MO Center= 1.2D-01, -1.2D-01, 2.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315198 10 C px 17 -1.049229 2 C py + 8 0.908265 1 C py 52 -0.781944 12 H s + 16 -0.774566 2 C px 24 0.771897 5 H s + 9 -0.745060 1 C pz 6 -0.712395 1 C s + 35 0.708051 7 H s 37 -0.702303 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042703D+00 + MO Center= -6.6D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.721138 3 H s 18 0.691458 2 C pz + 39 0.646359 9 H s 50 -0.626256 11 H s + 19 -0.584181 3 H s 38 -0.572863 9 H s + 22 -0.540696 4 H s 49 0.535106 11 H s + 21 0.527504 4 H s 33 -0.387624 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052993D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.444959 6 C py 35 1.298957 7 H s + 37 -1.254994 8 H s 31 0.892253 6 C px + 46 -0.768283 10 C px 28 -0.720647 6 C py + 22 0.597352 4 H s 33 -0.593140 6 C pz + 8 -0.578263 1 C py 24 -0.510938 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077697D+00 + MO Center= -9.2D-01, 3.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.017016 3 H s 39 -1.021019 9 H s + 50 0.891864 11 H s 22 -0.875163 4 H s + 38 0.640394 9 H s 19 -0.621616 3 H s + 9 0.580628 1 C pz 48 -0.547974 10 C pz + 49 -0.524537 11 H s 21 0.516156 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087677D+00 + MO Center= -1.7D-01, -2.0D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.823309 5 H s 51 -0.707016 12 H s + 24 -0.642116 5 H s 32 -0.604256 6 C py + 52 0.503086 12 H s 17 -0.484078 2 C py + 31 -0.471407 6 C px 46 0.449986 10 C px + 16 -0.413165 2 C px 7 -0.409739 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110811D+00 + MO Center= 3.9D-01, -1.1D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942598 12 H s 24 0.914488 5 H s + 51 -0.800747 12 H s 23 -0.703349 5 H s + 31 0.681623 6 C px 37 -0.665086 8 H s + 35 -0.606332 7 H s 27 -0.418393 6 C px + 30 0.390235 6 C s 6 -0.371487 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146766D+00 + MO Center= -6.7D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.860885 12 H s 8 0.799002 1 C py + 47 0.786449 10 C py 24 0.750808 5 H s + 46 0.630780 10 C px 45 0.587397 10 C s + 6 -0.539353 1 C s 50 -0.519342 11 H s + 21 -0.505222 4 H s 49 0.501431 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167494D+00 + MO Center= 2.2D-01, -1.9D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739047 2 C px 30 -1.660214 6 C s + 31 1.388263 6 C px 17 -1.355115 2 C py + 18 1.307748 2 C pz 15 0.716982 2 C s + 35 -0.713571 7 H s 37 -0.711384 8 H s + 6 0.691203 1 C s 45 0.688286 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424188D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.293804 6 C s 26 -1.249586 6 C s + 11 -0.930675 2 C s 15 0.902945 2 C s + 16 -0.809753 2 C px 37 -0.617784 8 H s + 35 -0.595397 7 H s 41 -0.543740 10 C s + 2 -0.539173 1 C s 45 0.530381 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510641D+00 + MO Center= 6.4D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082598 2 C py 32 -2.211204 6 C py + 16 2.190884 2 C px 45 -1.439335 10 C s + 31 -1.406100 6 C px 18 -1.340725 2 C pz + 6 1.331097 1 C s 33 0.986153 6 C pz + 7 0.853684 1 C px 35 -0.771138 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742323D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716461 6 C s 6 -1.976296 1 C s + 45 -1.847395 10 C s 15 -1.779472 2 C s + 16 -1.746555 2 C px 26 -1.308194 6 C s + 41 0.964029 10 C s 2 0.927623 1 C s + 31 -0.897102 6 C px 11 0.713424 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910955D+00 + MO Center= 4.7D-02, -7.3D-02, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938350 2 C s 45 -2.753092 10 C s + 6 -2.606510 1 C s 30 -2.184555 6 C s + 11 -1.625827 2 C s 41 0.976907 10 C s + 2 0.927615 1 C s 7 -0.598625 1 C px + 31 0.569299 6 C px 52 0.497423 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034610D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.105852 1 C s 45 -3.960872 10 C s + 17 2.186351 2 C py 16 1.605440 2 C px + 2 -1.516939 1 C s 41 1.467850 10 C s + 18 -0.952122 2 C pz 32 -0.865756 6 C py + 7 0.758318 1 C px 47 0.705628 10 C py + + + center of mass + -------------- + x = 0.16201075 y = -0.23560375 z = 0.09085286 + + moments of inertia (a.u.) + ------------------ + 215.117590658152 -22.252935544528 -23.403789108781 + -22.252935544528 251.463316810594 78.676744070162 + -23.403789108781 78.676744070162 341.877036469424 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157747 -2.097569 -2.097569 4.037392 + 1 0 1 0 0.059415 3.531807 3.531807 -7.004199 + 1 0 0 1 -0.113803 -1.135149 -1.135149 2.156496 + + 2 2 0 0 -19.095398 -71.199227 -71.199227 123.303055 + 2 1 1 0 0.259670 -6.845874 -6.845874 13.951417 + 2 1 0 1 0.155817 -7.090108 -7.090108 14.336033 + 2 0 2 0 -19.379512 -60.905310 -60.905310 102.431108 + 2 0 1 1 -0.792199 24.674331 24.674331 -50.140862 + 2 0 0 2 -20.432282 -31.888305 -31.888305 43.344328 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252964 -1.557663 0.364774 -0.000130 0.000325 0.000348 + 2 C 0.316442 -0.303239 0.217853 -0.000516 0.000123 0.001055 + 3 H -2.897212 -2.023376 -1.552129 0.001120 0.000833 0.000103 + 4 H -3.661031 -0.272512 1.184579 -0.000673 0.000092 -0.000628 + 5 H -2.198718 -3.294063 1.483486 -0.000152 0.000129 -0.000236 + 6 C 2.414793 -1.315561 1.184579 -0.000358 -0.000001 0.000763 + 7 H 2.428924 -3.116208 2.170466 0.001606 -0.000979 -0.000453 + 8 H 4.228800 -0.382989 0.961893 -0.000498 0.000107 -0.001052 + 9 H -0.123188 1.757804 -3.257266 0.000266 -0.000656 0.000474 + 10 C 0.363945 2.143455 -1.276688 -0.000278 -0.000308 0.000392 + 11 H -1.025896 3.502753 -0.554719 0.000239 0.000565 -0.000939 + 12 H 2.232412 3.022442 -1.222921 -0.000627 -0.000231 0.000174 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.37285562361600 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 129.4 + Time prior to 1st pass: 129.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3730135531 -2.76D+02 2.60D-05 1.62D-06 129.5 + d= 0,ls=0.0,diis 2 -156.3730138882 -3.35D-07 1.17D-05 1.85D-07 129.5 + d= 0,ls=0.0,diis 3 -156.3730138844 3.81D-09 7.28D-06 2.23D-07 129.6 + + + Total DFT energy = -156.373013884401 + One electron energy = -444.599224824766 + Coulomb energy = 193.565475274827 + Exchange-Corr. energy = -24.589490749996 + Nuclear repulsion energy = 119.250226415534 + + Numeric. integr. density = 31.999994758820 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013008D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985523 2 C s 11 0.109948 2 C s + 15 -0.094803 2 C s 30 0.032956 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011306D+01 + MO Center= -9.2D-01, -4.4D-01, 2.1D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.884267 1 C s 40 -0.437351 10 C s + 2 0.101928 1 C s 6 -0.088331 1 C s + 41 -0.051933 10 C s 45 0.048948 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011241D+01 + MO Center= -7.8D-02, 7.5D-01, -5.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.883722 10 C s 1 0.436280 1 C s + 41 0.099805 10 C s 45 -0.080785 10 C s + 2 0.047762 1 C s 6 -0.034915 1 C s + 10 0.026273 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010179D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985084 6 C s 26 0.106423 6 C s + 30 -0.080879 6 C s 15 0.025138 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029087D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333058 2 C s 6 0.240421 1 C s + 45 0.239080 10 C s 30 0.198587 6 C s + 11 0.171647 2 C s 10 -0.161988 2 C s + 26 0.113238 6 C s 25 -0.102578 6 C s + 1 -0.099668 1 C s 40 -0.100005 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901123D-01 + MO Center= -4.9D-01, 5.4D-02, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.480145 1 C s 45 -0.442378 10 C s + 1 -0.157377 1 C s 2 0.148832 1 C s + 40 0.144847 10 C s 41 -0.136684 10 C s + 13 -0.104329 2 C py 23 0.095920 5 H s + 51 -0.090564 12 H s 19 0.088915 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787080D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416360 6 C s 45 -0.321747 10 C s + 6 -0.259720 1 C s 26 0.172751 6 C s + 25 -0.163821 6 C s 12 0.157295 2 C px + 40 0.105065 10 C s 41 -0.100857 10 C s + 34 0.095301 7 H s 36 0.094182 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207427D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463795 2 C s 30 -0.282811 6 C s + 6 -0.188011 1 C s 45 -0.184699 10 C s + 27 -0.178103 6 C px 3 0.140312 1 C px + 43 -0.139841 10 C py 11 0.138799 2 C s + 10 -0.134510 2 C s 34 -0.127636 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514356D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.219245 6 C py 3 -0.174516 1 C px + 13 0.156914 2 C py 34 -0.148952 7 H s + 32 0.141540 6 C py 36 0.138091 8 H s + 27 0.133137 6 C px 12 0.125000 2 C px + 42 0.125203 10 C px 35 -0.119924 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.438079D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198035 1 C py 27 0.190205 6 C px + 12 -0.184750 2 C px 42 -0.183264 10 C px + 23 -0.154790 5 H s 51 -0.146250 12 H s + 8 0.141854 1 C py 46 -0.134761 10 C px + 30 0.124422 6 C s 16 -0.121944 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.299092D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210973 1 C pz 44 0.210397 10 C pz + 9 0.155106 1 C pz 48 0.155486 10 C pz + 38 -0.141193 9 H s 19 -0.140017 3 H s + 14 0.134332 2 C pz 21 0.134313 4 H s + 49 0.132590 11 H s 4 0.129627 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.840465D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240426 1 C pz 44 -0.233758 10 C pz + 9 0.192375 1 C pz 48 -0.186572 10 C pz + 38 0.169394 9 H s 19 -0.165799 3 H s + 21 0.156651 4 H s 39 0.154204 9 H s + 49 -0.152753 11 H s 20 -0.150526 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.692653D-01 + MO Center= 5.5D-02, -7.7D-02, 4.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.246872 10 C px 4 0.196237 1 C py + 46 0.194296 10 C px 51 0.174935 12 H s + 23 -0.172118 5 H s 52 0.164920 12 H s + 24 -0.162860 5 H s 8 0.154604 1 C py + 28 -0.154320 6 C py 5 -0.126811 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.652111D-01 + MO Center= -8.6D-02, -2.4D-02, -2.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229732 2 C px 27 -0.207285 6 C px + 3 -0.203980 1 C px 42 -0.179355 10 C px + 7 -0.157297 1 C px 46 -0.153662 10 C px + 16 0.144476 2 C px 50 0.117738 11 H s + 31 -0.114141 6 C px 22 0.113016 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.340744D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227669 2 C py 43 -0.217797 10 C py + 3 -0.202884 1 C px 47 -0.170135 10 C py + 12 0.156888 2 C px 17 0.156841 2 C py + 7 -0.155604 1 C px 37 -0.153745 8 H s + 4 -0.152603 1 C py 35 0.153321 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.415906D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328092 6 C pz 29 0.302375 6 C pz + 18 0.268346 2 C pz 14 0.262840 2 C pz + 32 0.182533 6 C py 28 0.169293 6 C py + 13 0.155852 2 C py 17 0.153788 2 C py + 39 0.127854 9 H s 20 0.127156 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.544763D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551776 6 C pz 18 0.521386 2 C pz + 14 0.319609 2 C pz 17 0.312022 2 C py + 32 -0.310340 6 C py 29 -0.294756 6 C pz + 39 0.284500 9 H s 20 0.280480 3 H s + 22 -0.243284 4 H s 50 -0.233909 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199311D-01 + MO Center= -2.0D-01, 3.8D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.247409 1 C s 45 1.229692 10 C s + 52 -0.694793 12 H s 24 -0.676127 5 H s + 30 0.658124 6 C s 22 -0.641573 4 H s + 50 -0.631482 11 H s 20 -0.626952 3 H s + 39 -0.614577 9 H s 37 -0.540812 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581258D-01 + MO Center= -1.4D-01, 2.0D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.839737 12 H s 46 0.812899 10 C px + 24 -0.732416 5 H s 50 0.696291 11 H s + 22 0.656147 4 H s 39 0.658517 9 H s + 20 0.584281 3 H s 37 -0.562163 8 H s + 8 -0.497078 1 C py 7 0.446535 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.663313D-01 + MO Center= 5.0D-01, -5.4D-01, 3.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.029680 7 H s 37 -0.876364 8 H s + 32 0.667589 6 C py 24 0.591527 5 H s + 6 0.555998 1 C s 45 -0.555707 10 C s + 8 0.538204 1 C py 22 -0.433227 4 H s + 20 -0.423569 3 H s 52 -0.399939 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.834601D-01 + MO Center= -6.0D-01, 8.8D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.677697 1 C s 45 -1.586430 10 C s + 24 -0.882129 5 H s 20 -0.781205 3 H s + 39 0.781756 9 H s 52 0.763243 12 H s + 22 -0.717605 4 H s 50 0.717211 11 H s + 7 -0.299380 1 C px 47 -0.291765 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.925111D-01 + MO Center= 6.9D-01, -4.2D-01, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.567496 6 C s 35 -0.947944 7 H s + 37 -0.930184 8 H s 45 -0.813445 10 C s + 39 0.647260 9 H s 52 0.632982 12 H s + 24 0.600617 5 H s 6 -0.595535 1 C s + 20 0.480449 3 H s 22 -0.424403 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.987188D-01 + MO Center= -4.6D-01, -2.9D-02, -2.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.958493 6 C s 20 -0.886365 3 H s + 22 0.883530 4 H s 9 -0.852113 1 C pz + 50 0.792054 11 H s 48 -0.661012 10 C pz + 39 -0.654063 9 H s 35 -0.602778 7 H s + 37 -0.492235 8 H s 45 -0.439764 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.042917D-01 + MO Center= -8.3D-01, 4.6D-01, -5.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.056216 11 H s 39 -1.035097 9 H s + 20 0.942183 3 H s 22 -0.918192 4 H s + 48 -0.819959 10 C pz 9 0.746933 1 C pz + 47 -0.544493 10 C py 8 0.434261 1 C py + 44 -0.210893 10 C pz 5 0.195488 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352546D-01 + MO Center= 2.6D-01, -9.3D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.084037 12 H s 24 1.019285 5 H s + 46 0.880331 10 C px 37 0.769292 8 H s + 35 -0.704782 7 H s 8 0.611121 1 C py + 22 -0.559865 4 H s 50 0.518201 11 H s + 7 -0.505180 1 C px 32 -0.478450 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.491450D-01 + MO Center= -2.5D-01, 2.2D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.845313 2 C s 6 -1.130693 1 C s + 45 -1.050448 10 C s 7 -0.929900 1 C px + 47 0.919803 10 C py 30 -0.688005 6 C s + 16 -0.602456 2 C px 8 -0.584665 1 C py + 48 -0.514465 10 C pz 18 -0.321284 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448137D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.800853 2 C py 7 1.299094 1 C px + 16 1.265817 2 C px 32 -1.148374 6 C py + 6 1.119393 1 C s 37 1.118280 8 H s + 45 -1.111275 10 C s 47 1.112441 10 C py + 35 -1.089336 7 H s 18 -0.798270 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.356439D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.860108 6 C s 16 -2.570711 2 C px + 31 -2.390705 6 C px 15 -2.326739 2 C s + 18 -1.218239 2 C pz 17 1.200340 2 C py + 32 1.167732 6 C py 33 -1.115440 6 C pz + 8 -0.847824 1 C py 46 0.812346 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490777D-01 + MO Center= -3.7D-01, 8.2D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.617626 10 C px 8 0.570679 1 C py + 42 0.467490 10 C px 4 -0.446406 1 C py + 9 -0.369866 1 C pz 23 0.368313 5 H s + 51 0.356545 12 H s 27 -0.305706 6 C px + 5 0.271493 1 C pz 47 -0.268825 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.917050D-01 + MO Center= -1.4D-01, -2.8D-01, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.963270 1 C px 3 -0.619535 1 C px + 32 -0.610107 6 C py 47 0.552062 10 C py + 46 -0.429154 10 C px 31 -0.413833 6 C px + 16 0.405429 2 C px 48 -0.397219 10 C pz + 43 -0.366017 10 C py 17 0.317666 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014598D-01 + MO Center= 3.2D-01, -2.3D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.575704 6 C pz 9 0.545218 1 C pz + 47 0.546671 10 C py 33 0.485872 6 C pz + 14 -0.439106 2 C pz 48 0.342999 10 C pz + 43 -0.309372 10 C py 16 -0.297529 2 C px + 7 -0.290251 1 C px 13 -0.287231 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.106039D-01 + MO Center= 4.1D-02, 1.8D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.813210 10 C py 16 0.806741 2 C px + 15 -0.705145 2 C s 48 0.631801 10 C pz + 7 0.625619 1 C px 8 0.605050 1 C py + 43 0.535955 10 C py 30 -0.482985 6 C s + 3 -0.473017 1 C px 18 0.467635 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678088D-01 + MO Center= -3.8D-01, 8.5D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.879682 1 C pz 48 -0.881046 10 C pz + 8 0.542830 1 C py 44 0.524489 10 C pz + 5 -0.513582 1 C pz 47 -0.503380 10 C py + 19 0.334778 3 H s 38 -0.333987 9 H s + 4 -0.325097 1 C py 21 -0.312467 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124214D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.826194 6 C pz 29 -0.720799 6 C pz + 32 0.495643 6 C py 28 -0.435490 6 C py + 18 -0.419117 2 C pz 14 0.391295 2 C pz + 17 -0.343218 2 C py 13 0.256437 2 C py + 38 -0.251957 9 H s 19 -0.245371 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.411957D-01 + MO Center= 6.4D-02, -1.6D-01, 7.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037149 2 C py 47 0.799507 10 C py + 7 0.656594 1 C px 13 -0.641367 2 C py + 16 0.610537 2 C px 8 0.479002 1 C py + 48 -0.480429 10 C pz 18 -0.452489 2 C pz + 34 0.405006 7 H s 23 0.387121 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.497505D-01 + MO Center= 1.2D+00, -6.5D-01, 5.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.674389 8 H s 31 0.655647 6 C px + 34 -0.560786 7 H s 7 0.533165 1 C px + 30 0.501624 6 C s 12 -0.497862 2 C px + 27 -0.468235 6 C px 46 0.342205 10 C px + 33 0.307696 6 C pz 16 0.292739 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.993748D-01 + MO Center= -9.0D-02, 5.6D-03, -1.4D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.651619 2 C px 30 -1.381640 6 C s + 18 1.253171 2 C pz 46 -1.022530 10 C px + 9 -0.913492 1 C pz 6 0.785078 1 C s + 45 0.759459 10 C s 8 0.645575 1 C py + 24 0.576458 5 H s 52 0.567158 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.314637D-01 + MO Center= -1.3D-01, -1.9D-02, -9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.106340 10 C pz 9 0.992220 1 C pz + 8 0.983310 1 C py 17 -0.924304 2 C py + 18 -0.926127 2 C pz 16 0.822943 2 C px + 47 0.734667 10 C py 46 -0.654493 10 C px + 50 -0.649534 11 H s 22 -0.641480 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.726316D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960144 2 C px 30 -0.774387 6 C s + 18 0.523288 2 C pz 38 0.498489 9 H s + 19 0.493309 3 H s 46 -0.491384 10 C px + 21 0.485272 4 H s 49 0.485927 11 H s + 8 0.464279 1 C py 17 -0.465883 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.938883D-01 + MO Center= 1.2D-01, -1.2D-01, 2.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319226 10 C px 17 -1.050076 2 C py + 8 0.917796 1 C py 52 -0.778708 12 H s + 24 0.771733 5 H s 16 -0.766993 2 C px + 9 -0.733285 1 C pz 6 -0.710670 1 C s + 35 0.705133 7 H s 37 -0.701199 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043114D+00 + MO Center= -7.0D-01, 2.2D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711651 3 H s 18 0.688489 2 C pz + 39 0.642642 9 H s 50 -0.630162 11 H s + 19 -0.584558 3 H s 22 -0.574321 4 H s + 38 -0.570028 9 H s 21 0.541098 4 H s + 49 0.542438 11 H s 14 -0.385146 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052997D+00 + MO Center= 8.8D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453347 6 C py 35 1.307720 7 H s + 37 -1.274700 8 H s 31 0.922070 6 C px + 46 -0.766173 10 C px 28 -0.724110 6 C py + 33 -0.607815 6 C pz 8 -0.572057 1 C py + 22 0.550496 4 H s 24 -0.511184 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077617D+00 + MO Center= -9.5D-01, 3.4D-01, -6.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.011231 9 H s 20 1.005223 3 H s + 50 0.911689 11 H s 22 -0.896078 4 H s + 38 0.630644 9 H s 19 -0.613146 3 H s + 9 0.585073 1 C pz 48 -0.560102 10 C pz + 49 -0.542351 11 H s 21 0.532640 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087126D+00 + MO Center= -1.4D-01, -1.6D-01, 8.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.810584 5 H s 51 -0.726671 12 H s + 24 -0.628779 5 H s 32 -0.591269 6 C py + 52 0.528077 12 H s 17 -0.493636 2 C py + 31 -0.451377 6 C px 46 0.445023 10 C px + 16 -0.409204 2 C px 7 -0.398621 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110521D+00 + MO Center= 3.6D-01, -1.4D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942760 12 H s 24 0.926382 5 H s + 51 -0.791100 12 H s 23 -0.722164 5 H s + 31 0.676333 6 C px 37 -0.657819 8 H s + 35 -0.604223 7 H s 27 -0.416328 6 C px + 30 0.390197 6 C s 6 -0.358058 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146131D+00 + MO Center= -6.7D-01, 3.2D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.856700 12 H s 8 0.800980 1 C py + 47 0.771736 10 C py 24 0.762461 5 H s + 46 0.635415 10 C px 45 0.580614 10 C s + 6 -0.542714 1 C s 50 -0.504120 11 H s + 21 -0.499510 4 H s 49 0.496391 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167347D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739215 2 C px 30 -1.658527 6 C s + 31 1.392331 6 C px 17 -1.347240 2 C py + 18 1.322471 2 C pz 15 0.716739 2 C s + 35 -0.720188 7 H s 37 -0.718182 8 H s + 6 0.686921 1 C s 45 0.687734 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423850D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291714 6 C s 26 -1.248903 6 C s + 11 -0.931061 2 C s 15 0.903784 2 C s + 16 -0.804995 2 C px 37 -0.615740 8 H s + 35 -0.597580 7 H s 41 -0.543361 10 C s + 2 -0.539828 1 C s 45 0.526327 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512086D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087436 2 C py 32 -2.203274 6 C py + 16 2.188423 2 C px 31 -1.426093 6 C px + 45 -1.424879 10 C s 18 -1.347677 2 C pz + 6 1.338814 1 C s 33 0.982899 6 C pz + 7 0.859477 1 C px 35 -0.764618 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742170D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.722605 6 C s 6 -1.960446 1 C s + 45 -1.857325 10 C s 15 -1.784469 2 C s + 16 -1.727019 2 C px 26 -1.310090 6 C s + 41 0.959911 10 C s 2 0.929252 1 C s + 31 -0.910952 6 C px 18 -0.726286 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911561D+00 + MO Center= 4.5D-02, -8.1D-02, 2.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.939708 2 C s 45 -2.738716 10 C s + 6 -2.624675 1 C s 30 -2.185385 6 C s + 11 -1.624639 2 C s 41 0.972580 10 C s + 2 0.935519 1 C s 7 -0.601722 1 C px + 31 0.572746 6 C px 52 0.499391 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034981D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.099276 1 C s 45 -3.984751 10 C s + 17 2.205092 2 C py 16 1.606667 2 C px + 2 -1.511160 1 C s 41 1.472597 10 C s + 18 -0.962466 2 C pz 32 -0.870149 6 C py + 7 0.759499 1 C px 47 0.711509 10 C py + + + center of mass + -------------- + x = 0.16348360 y = -0.23719925 z = 0.08718708 + + moments of inertia (a.u.) + ------------------ + 215.522188108237 -22.412843755315 -23.575437386330 + -22.412843755315 251.314467020595 78.814777891782 + -23.575437386330 78.814777891782 341.699758662940 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159005 -2.117165 -2.117165 4.075325 + 1 0 1 0 0.063966 3.553778 3.553778 -7.043589 + 1 0 0 1 -0.105405 -1.091724 -1.091724 2.078043 + + 2 2 0 0 -19.101994 -71.088414 -71.088414 123.074835 + 2 1 1 0 0.271160 -6.891396 -6.891396 14.053951 + 2 1 0 1 0.170164 -7.141391 -7.141391 14.452946 + 2 0 2 0 -19.391428 -60.973265 -60.973265 102.555101 + 2 0 1 1 -0.795518 24.710850 24.710850 -50.217217 + 2 0 0 2 -20.414626 -31.955406 -31.955406 43.496186 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.249095 -1.561891 0.361394 -0.000078 0.000268 0.000257 + 2 C 0.320381 -0.308439 0.203225 -0.000468 0.000081 0.000779 + 3 H -2.920072 -2.010905 -1.550269 0.000878 0.000685 0.000101 + 4 H -3.643131 -0.281439 1.212042 -0.000474 0.000106 -0.000515 + 5 H -2.183738 -3.307325 1.465507 -0.000095 0.000137 -0.000218 + 6 C 2.414050 -1.315091 1.185565 -0.000301 -0.000012 0.000587 + 7 H 2.415719 -3.108335 2.184567 0.001316 -0.000785 -0.000293 + 8 H 4.230116 -0.382984 0.978295 -0.000402 0.000113 -0.000810 + 9 H -0.169044 1.781595 -3.253948 0.000250 -0.000513 0.000310 + 10 C 0.364329 2.144055 -1.280907 -0.000266 -0.000269 0.000297 + 11 H -0.995207 3.510699 -0.515322 0.000232 0.000438 -0.000661 + 12 H 2.242690 3.003298 -1.258493 -0.000591 -0.000248 0.000166 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.37301388440139 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 129.8 + Time prior to 1st pass: 129.8 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3731344481 -2.76D+02 2.09D-05 1.02D-06 129.9 + d= 0,ls=0.0,diis 2 -156.3731346577 -2.10D-07 9.89D-06 1.28D-07 129.9 + + + Total DFT energy = -156.373134657681 + One electron energy = -444.588957092941 + Coulomb energy = 193.559449394269 + Exchange-Corr. energy = -24.589341803063 + Nuclear repulsion energy = 119.245714844055 + + Numeric. integr. density = 31.999995081042 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013010D+01 + MO Center= 1.7D-01, -1.7D-01, 1.0D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985519 2 C s 11 0.109944 2 C s + 15 -0.094814 2 C s 30 0.033001 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011312D+01 + MO Center= -8.5D-01, -3.5D-01, -2.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.857881 1 C s 40 -0.487150 10 C s + 2 0.099016 1 C s 6 -0.086143 1 C s + 41 -0.057543 10 C s 45 0.053480 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011253D+01 + MO Center= -1.4D-01, 6.6D-01, -4.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.857283 10 C s 1 0.486116 1 C s + 41 0.096684 10 C s 45 -0.077957 10 C s + 2 0.053514 1 C s 6 -0.039855 1 C s + 10 0.026961 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010168D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985094 6 C s 26 0.106428 6 C s + 30 -0.080907 6 C s 15 0.025152 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029043D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333011 2 C s 6 0.240210 1 C s + 45 0.239225 10 C s 30 0.198671 6 C s + 11 0.171709 2 C s 10 -0.162013 2 C s + 26 0.113344 6 C s 25 -0.102678 6 C s + 1 -0.099663 1 C s 40 -0.099907 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901834D-01 + MO Center= -4.8D-01, 7.4D-02, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.475434 1 C s 45 -0.447848 10 C s + 1 -0.155825 1 C s 2 0.147350 1 C s + 40 0.146678 10 C s 41 -0.138481 10 C s + 13 -0.106023 2 C py 23 0.095249 5 H s + 51 -0.091354 12 H s 19 0.087785 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786526D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416597 6 C s 45 -0.313906 10 C s + 6 -0.268663 1 C s 26 0.172845 6 C s + 25 -0.163918 6 C s 12 0.158529 2 C px + 40 0.102545 10 C s 41 -0.098505 10 C s + 34 0.095249 7 H s 36 0.094425 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207301D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463844 2 C s 30 -0.282855 6 C s + 6 -0.187504 1 C s 45 -0.185100 10 C s + 27 -0.177501 6 C px 3 0.140075 1 C px + 43 -0.140145 10 C py 11 0.138832 2 C s + 10 -0.134523 2 C s 34 -0.127281 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.515365D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.217181 6 C py 3 -0.174311 1 C px + 13 0.158546 2 C py 34 -0.147444 7 H s + 32 0.140229 6 C py 36 0.139719 8 H s + 27 0.137428 6 C px 12 0.121650 2 C px + 42 0.122078 10 C px 35 -0.118879 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.437155D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197501 1 C py 12 -0.187536 2 C px + 27 0.187400 6 C px 42 -0.186570 10 C px + 23 -0.153709 5 H s 51 -0.147509 12 H s + 8 0.141407 1 C py 46 -0.137165 10 C px + 30 0.124838 6 C s 16 -0.123961 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.299076D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.211721 1 C pz 44 0.211471 10 C pz + 9 0.155798 1 C pz 48 0.156197 10 C pz + 38 -0.139925 9 H s 19 -0.138917 3 H s + 14 0.134682 2 C pz 21 0.135304 4 H s + 49 0.134185 11 H s 4 0.128504 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.841535D-01 + MO Center= -7.3D-01, 2.5D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.239447 1 C pz 44 -0.234977 10 C pz + 9 0.191608 1 C pz 48 -0.187745 10 C pz + 38 0.166900 9 H s 19 -0.164282 3 H s + 21 0.158602 4 H s 49 -0.155803 11 H s + 39 0.151828 9 H s 20 -0.149178 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.692359D-01 + MO Center= 5.1D-02, -9.4D-02, 3.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245144 10 C px 4 0.196232 1 C py + 46 0.192906 10 C px 51 0.174416 12 H s + 23 -0.173379 5 H s 24 -0.164011 5 H s + 52 0.164565 12 H s 8 0.154753 1 C py + 28 -0.153880 6 C py 5 -0.129343 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.650636D-01 + MO Center= -8.0D-02, -2.3D-02, -3.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229070 2 C px 27 -0.205765 6 C px + 3 -0.203736 1 C px 42 -0.180536 10 C px + 7 -0.157300 1 C px 46 -0.154606 10 C px + 16 0.144112 2 C px 50 0.115474 11 H s + 31 -0.113182 6 C px 22 0.111172 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.342284D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227578 2 C py 43 -0.219298 10 C py + 3 -0.203750 1 C px 47 -0.171357 10 C py + 12 0.157241 2 C px 7 -0.156200 1 C px + 17 0.156866 2 C py 35 0.153442 7 H s + 37 -0.153679 8 H s 4 -0.151258 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416433D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325857 6 C pz 29 0.300503 6 C pz + 18 0.267120 2 C pz 14 0.262883 2 C pz + 32 0.185032 6 C py 28 0.171338 6 C py + 13 0.155752 2 C py 17 0.154738 2 C py + 20 0.126487 3 H s 39 0.127053 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.556425D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.549313 6 C pz 18 0.522514 2 C pz + 14 0.319221 2 C pz 32 -0.314192 6 C py + 17 0.311438 2 C py 29 -0.293914 6 C pz + 39 0.276596 9 H s 20 0.273740 3 H s + 22 -0.249502 4 H s 50 -0.242745 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199259D-01 + MO Center= -1.9D-01, 2.9D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244559 1 C s 45 1.231634 10 C s + 52 -0.695151 12 H s 24 -0.681257 5 H s + 30 0.659616 6 C s 22 -0.635507 4 H s + 20 -0.626290 3 H s 50 -0.628185 11 H s + 39 -0.616931 9 H s 37 -0.536827 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580279D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.826132 12 H s 46 -0.807776 10 C px + 24 0.745435 5 H s 50 -0.685222 11 H s + 39 -0.663725 9 H s 22 -0.654222 4 H s + 20 -0.605984 3 H s 37 0.535920 8 H s + 8 0.508365 1 C py 7 -0.445486 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.662201D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.011199 7 H s 37 -0.898974 8 H s + 32 0.661126 6 C py 24 0.575065 5 H s + 6 0.551089 1 C s 45 -0.550885 10 C s + 8 0.529430 1 C py 52 -0.429618 12 H s + 22 -0.416371 4 H s 20 -0.413710 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.833343D-01 + MO Center= -5.9D-01, 1.2D-01, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.668728 1 C s 45 -1.602000 10 C s + 24 -0.862890 5 H s 39 0.775897 9 H s + 52 0.777384 12 H s 20 -0.770038 3 H s + 22 -0.735049 4 H s 50 0.728008 11 H s + 7 -0.304912 1 C px 47 -0.299159 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.934434D-01 + MO Center= 8.3D-01, -5.0D-01, 2.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.662097 6 C s 35 -1.000615 7 H s + 37 -0.976982 8 H s 45 -0.818441 10 C s + 6 -0.660593 1 C s 52 0.661444 12 H s + 24 0.639508 5 H s 39 0.550879 9 H s + 20 0.421353 3 H s 8 0.375437 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.981187D-01 + MO Center= -5.7D-01, 9.7D-02, -1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.905390 4 H s 20 0.889703 3 H s + 9 0.850958 1 C pz 50 -0.851331 11 H s + 30 -0.799706 6 C s 39 0.743518 9 H s + 48 0.723516 10 C pz 35 0.499517 7 H s + 47 0.435037 10 C py 37 0.418770 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.041067D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.034482 11 H s 39 -1.021198 9 H s + 20 0.963275 3 H s 22 -0.944811 4 H s + 48 -0.812645 10 C pz 9 0.767845 1 C pz + 47 -0.521212 10 C py 8 0.448565 1 C py + 44 -0.209470 10 C pz 5 0.200345 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.353494D-01 + MO Center= 2.6D-01, -1.2D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.076276 12 H s 24 1.028941 5 H s + 46 0.880384 10 C px 37 0.764994 8 H s + 35 -0.716701 7 H s 8 0.600145 1 C py + 22 -0.537558 4 H s 7 -0.520001 1 C px + 50 0.508396 11 H s 32 -0.482625 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.490204D-01 + MO Center= -2.4D-01, 7.7D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.844725 2 C s 6 -1.118717 1 C s + 45 -1.059812 10 C s 47 0.926947 10 C py + 7 -0.918702 1 C px 30 -0.689515 6 C s + 16 -0.599768 2 C px 8 -0.593773 1 C py + 48 -0.515222 10 C pz 18 -0.311282 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448125D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.804599 2 C py 7 1.300815 1 C px + 16 1.266625 2 C px 32 -1.146997 6 C py + 6 1.121267 1 C s 37 1.114926 8 H s + 45 -1.115425 10 C s 47 1.112638 10 C py + 35 -1.093936 7 H s 18 -0.798885 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.360561D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857502 6 C s 16 -2.558976 2 C px + 31 -2.386369 6 C px 15 -2.330125 2 C s + 18 -1.231009 2 C pz 17 1.202320 2 C py + 32 1.156395 6 C py 33 -1.137138 6 C pz + 8 -0.843800 1 C py 46 0.812534 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.488867D-01 + MO Center= -3.7D-01, 8.6D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623447 10 C px 8 0.575608 1 C py + 42 0.469866 10 C px 4 -0.449935 1 C py + 9 -0.365695 1 C pz 23 0.366442 5 H s + 51 0.358047 12 H s 27 -0.299788 6 C px + 5 0.270415 1 C pz 47 -0.265656 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.920064D-01 + MO Center= -1.0D-01, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.941741 1 C px 32 -0.608274 6 C py + 3 -0.602398 1 C px 47 0.583880 10 C py + 31 -0.418008 6 C px 46 -0.416091 10 C px + 48 -0.413912 10 C pz 43 -0.386805 10 C py + 16 0.370768 2 C px 17 0.337451 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017690D-01 + MO Center= 3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.566989 6 C pz 9 0.534279 1 C pz + 33 0.486231 6 C pz 47 0.463133 10 C py + 14 -0.455170 2 C pz 48 0.401602 10 C pz + 13 -0.289577 2 C py 5 -0.267680 1 C pz + 32 0.263778 6 C py 28 -0.257429 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.103038D-01 + MO Center= -6.1D-03, 1.4D-01, -8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.844616 2 C px 47 -0.839384 10 C py + 15 -0.715747 2 C s 7 0.677993 1 C px + 8 0.597400 1 C py 48 0.588812 10 C pz + 43 0.548670 10 C py 3 -0.507455 1 C px + 30 -0.501109 6 C s 18 0.468515 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679082D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882637 1 C pz 48 -0.882038 10 C pz + 8 0.536539 1 C py 44 0.521552 10 C pz + 5 -0.515089 1 C pz 47 -0.510176 10 C py + 19 0.330493 3 H s 38 -0.329458 9 H s + 4 -0.318412 1 C py 21 -0.316223 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127703D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830445 6 C pz 29 -0.722870 6 C pz + 32 0.495973 6 C py 18 -0.449133 2 C pz + 28 -0.433849 6 C py 14 0.402914 2 C pz + 17 -0.328830 2 C py 13 0.254523 2 C py + 38 -0.250062 9 H s 19 -0.244031 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.417398D-01 + MO Center= 2.5D-02, -1.3D-01, 4.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.039757 2 C py 47 0.805510 10 C py + 7 0.678155 1 C px 16 0.641766 2 C px + 13 -0.636785 2 C py 8 0.491174 1 C py + 48 -0.473232 10 C pz 18 -0.457125 2 C pz + 23 0.391593 5 H s 51 -0.374090 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.493661D-01 + MO Center= 1.2D+00, -6.7D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675550 8 H s 31 0.661011 6 C px + 34 -0.582812 7 H s 30 0.511548 6 C s + 7 0.497544 1 C px 12 -0.477901 2 C px + 27 -0.471728 6 C px 46 0.335374 10 C px + 33 0.312666 6 C pz 32 -0.267174 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.001881D-01 + MO Center= -9.9D-02, -2.0D-03, -3.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.725898 2 C px 30 -1.431392 6 C s + 18 1.150628 2 C pz 46 -1.086798 10 C px + 9 -0.832669 1 C pz 6 0.799434 1 C s + 45 0.777882 10 C s 8 0.720460 1 C py + 17 -0.656610 2 C py 24 0.592499 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305647D-01 + MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.162285 10 C pz 9 1.082844 1 C pz + 18 -1.041354 2 C pz 8 0.909825 1 C py + 17 -0.873945 2 C py 47 0.742030 10 C py + 16 0.652336 2 C px 50 -0.619887 11 H s + 22 -0.613671 4 H s 46 -0.537037 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.724197D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960595 2 C px 30 -0.771688 6 C s + 18 0.509270 2 C pz 38 0.496628 9 H s + 46 -0.496857 10 C px 19 0.492488 3 H s + 21 0.486996 4 H s 49 0.487901 11 H s + 17 -0.465826 2 C py 8 0.460243 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938441D-01 + MO Center= 1.1D-01, -1.3D-01, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.323104 10 C px 17 -1.051843 2 C py + 8 0.926594 1 C py 52 -0.776672 12 H s + 24 0.772249 5 H s 16 -0.758005 2 C px + 9 -0.721947 1 C pz 6 -0.708785 1 C s + 35 0.701326 7 H s 37 -0.699061 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043450D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697018 3 H s 18 0.683877 2 C pz + 39 0.640216 9 H s 50 -0.635639 11 H s + 22 -0.602487 4 H s 19 -0.581633 3 H s + 38 -0.567557 9 H s 21 0.552040 4 H s + 49 0.549832 11 H s 14 -0.384475 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053045D+00 + MO Center= 9.2D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.456604 6 C py 35 1.313450 7 H s + 37 -1.291217 8 H s 31 0.950683 6 C px + 46 -0.763536 10 C px 28 -0.725309 6 C py + 33 -0.619199 6 C pz 8 -0.562672 1 C py + 24 -0.508263 5 H s 22 0.502079 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077430D+00 + MO Center= -9.7D-01, 3.6D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.997965 9 H s 20 0.991919 3 H s + 50 0.930176 11 H s 22 -0.917128 4 H s + 38 0.618511 9 H s 19 -0.603955 3 H s + 9 0.588601 1 C pz 48 -0.570728 10 C pz + 49 -0.558403 11 H s 21 0.549677 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086598D+00 + MO Center= -1.1D-01, -1.2D-01, 4.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.796950 5 H s 51 -0.742170 12 H s + 24 -0.613083 5 H s 32 -0.581337 6 C py + 52 0.547112 12 H s 17 -0.503896 2 C py + 46 0.442321 10 C px 31 -0.432819 6 C px + 16 -0.400169 2 C px 7 -0.387597 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110313D+00 + MO Center= 3.4D-01, -1.8D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942220 12 H s 24 0.935493 5 H s + 51 -0.781867 12 H s 23 -0.738592 5 H s + 31 0.667561 6 C px 37 -0.648008 8 H s + 35 -0.606020 7 H s 27 -0.413165 6 C px + 30 0.393657 6 C s 6 -0.344321 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145314D+00 + MO Center= -6.7D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.849671 12 H s 8 0.802793 1 C py + 24 0.777414 5 H s 47 0.756825 10 C py + 46 0.634541 10 C px 45 0.571282 10 C s + 6 -0.543840 1 C s 21 -0.493252 4 H s + 49 0.491304 11 H s 19 -0.488134 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.167268D+00 + MO Center= 2.5D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738503 2 C px 30 -1.656723 6 C s + 31 1.394875 6 C px 17 -1.336700 2 C py + 18 1.336625 2 C pz 35 -0.725699 7 H s + 37 -0.724075 8 H s 15 0.717066 2 C s + 6 0.681596 1 C s 45 0.684043 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423554D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288023 6 C s 26 -1.248485 6 C s + 11 -0.931145 2 C s 15 0.904625 2 C s + 16 -0.796866 2 C px 37 -0.613750 8 H s + 35 -0.600537 7 H s 2 -0.540605 1 C s + 41 -0.543043 10 C s 45 0.523009 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513491D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.093629 2 C py 16 2.184350 2 C px + 32 -2.193596 6 C py 31 -1.450079 6 C px + 45 -1.411122 10 C s 6 1.349311 1 C s + 18 -1.355305 2 C pz 33 0.977399 6 C pz + 7 0.863911 1 C px 35 -0.756341 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742350D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.730663 6 C s 6 -1.941373 1 C s + 45 -1.866787 10 C s 15 -1.793841 2 C s + 16 -1.704159 2 C px 26 -1.312162 6 C s + 41 0.954200 10 C s 2 0.931420 1 C s + 31 -0.928722 6 C px 18 -0.752837 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912042D+00 + MO Center= 4.2D-02, -8.7D-02, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938481 2 C s 45 -2.725091 10 C s + 6 -2.644818 1 C s 30 -2.181680 6 C s + 11 -1.623134 2 C s 41 0.969029 10 C s + 2 0.943604 1 C s 7 -0.605117 1 C px + 31 0.574711 6 C px 52 0.500042 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034536D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.089345 1 C s 45 -4.007996 10 C s + 17 2.223021 2 C py 16 1.602439 2 C px + 2 -1.504891 1 C s 41 1.477617 10 C s + 18 -0.973291 2 C pz 32 -0.870773 6 C py + 7 0.759096 1 C px 47 0.717417 10 C py + + + center of mass + -------------- + x = 0.16510238 y = -0.23908871 z = 0.08349319 + + moments of inertia (a.u.) + ------------------ + 216.018079359155 -22.646404751273 -23.736217234009 + -22.646404751273 251.127835508087 78.979907391634 + -23.736217234009 78.979907391634 341.511451499582 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159704 -2.138627 -2.138627 4.117550 + 1 0 1 0 0.068298 3.581422 3.581422 -7.094546 + 1 0 0 1 -0.096788 -1.048226 -1.048226 1.999664 + + 2 2 0 0 -19.106254 -70.955820 -70.955820 122.805386 + 2 1 1 0 0.284425 -6.958635 -6.958635 14.201696 + 2 1 0 1 0.184697 -7.189158 -7.189158 14.563013 + 2 0 2 0 -19.402598 -61.062068 -61.062068 102.721537 + 2 0 1 1 -0.799574 24.756563 24.756563 -50.312701 + 2 0 0 2 -20.395891 -32.032627 -32.032627 43.669364 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.244753 -1.567229 0.357958 -0.000001 0.000215 0.000162 + 2 C 0.324391 -0.313428 0.188308 -0.000401 0.000062 0.000494 + 3 H -2.943000 -2.000568 -1.547564 0.000605 0.000498 0.000101 + 4 H -3.625106 -0.293147 1.240019 -0.000288 0.000077 -0.000381 + 5 H -2.167282 -3.321536 1.447428 -0.000064 0.000129 -0.000184 + 6 C 2.412730 -1.314661 1.186927 -0.000249 -0.000002 0.000374 + 7 H 2.399533 -3.100131 2.198968 0.000970 -0.000536 -0.000160 + 8 H 4.231445 -0.384299 0.996447 -0.000288 0.000084 -0.000548 + 9 H -0.211230 1.805155 -3.250299 0.000210 -0.000362 0.000189 + 10 C 0.365394 2.144785 -1.285434 -0.000208 -0.000240 0.000237 + 11 H -0.965552 3.516822 -0.479294 0.000203 0.000285 -0.000416 + 12 H 2.252172 2.986355 -1.292596 -0.000488 -0.000211 0.000133 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.37313465768059 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 130.2 + Time prior to 1st pass: 130.2 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3732142223 -2.76D+02 1.04D-05 2.47D-07 130.2 + d= 0,ls=0.0,diis 2 -156.3732142641 -4.18D-08 5.88D-06 5.15D-08 130.3 + + + Total DFT energy = -156.373214264118 + One electron energy = -444.558882210872 + Coulomb energy = 193.544473255073 + Exchange-Corr. energy = -24.589029900316 + Nuclear repulsion energy = 119.230224591996 + + Numeric. integr. density = 31.999995472936 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013011D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985519 2 C s 11 0.109941 2 C s + 15 -0.094812 2 C s 30 0.033060 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011311D+01 + MO Center= -7.0D-01, -1.4D-01, -1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.793136 1 C s 40 -0.586783 10 C s + 2 0.091830 1 C s 6 -0.080626 1 C s + 41 -0.068743 10 C s 45 0.062434 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011258D+01 + MO Center= -2.9D-01, 4.4D-01, -3.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.792425 10 C s 1 0.585830 1 C s + 41 0.089070 10 C s 45 -0.071072 10 C s + 2 0.065048 1 C s 6 -0.049879 1 C s + 10 0.027756 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010167D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985095 6 C s 26 0.106430 6 C s + 30 -0.080914 6 C s 15 0.025157 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.028144D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333082 2 C s 6 0.239856 1 C s + 45 0.239279 10 C s 30 0.198921 6 C s + 11 0.171756 2 C s 10 -0.162035 2 C s + 26 0.113599 6 C s 25 -0.102904 6 C s + 1 -0.099610 1 C s 40 -0.099725 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902187D-01 + MO Center= -4.6D-01, 9.9D-02, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.469139 1 C s 45 -0.454482 10 C s + 1 -0.153779 1 C s 40 0.148921 10 C s + 2 0.145400 1 C s 41 -0.140690 10 C s + 13 -0.107994 2 C py 23 0.094352 5 H s + 51 -0.092300 12 H s 19 0.086339 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.785454D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416778 6 C s 45 -0.304055 10 C s + 6 -0.280011 1 C s 26 0.172827 6 C s + 25 -0.163917 6 C s 12 0.159907 2 C px + 40 0.099384 10 C s 34 0.095123 7 H s + 41 -0.095547 10 C s 36 0.094687 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207233D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463917 2 C s 30 -0.283076 6 C s + 6 -0.186770 1 C s 45 -0.185428 10 C s + 27 -0.176872 6 C px 43 -0.140338 10 C py + 3 0.139630 1 C px 11 0.138871 2 C s + 10 -0.134553 2 C s 34 -0.126922 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.516552D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.214724 6 C py 3 -0.173910 1 C px + 13 0.160381 2 C py 34 -0.145649 7 H s + 27 0.142655 6 C px 36 0.141722 8 H s + 32 0.138710 6 C py 42 0.118164 10 C px + 12 0.117566 2 C px 35 -0.117627 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.435305D-01 + MO Center= 1.7D-01, -1.8D-01, 9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196550 1 C py 12 -0.190720 2 C px + 42 -0.190451 10 C px 27 0.183939 6 C px + 23 -0.152296 5 H s 51 -0.148990 12 H s + 8 0.140689 1 C py 46 -0.139990 10 C px + 16 -0.126124 2 C px 30 0.124766 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.297820D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.212513 1 C pz 44 0.212214 10 C pz + 9 0.156545 1 C pz 48 0.156686 10 C pz + 38 -0.138585 9 H s 19 -0.137893 3 H s + 21 0.136388 4 H s 14 0.134973 2 C pz + 49 0.135580 11 H s 4 0.127535 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.842201D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.238139 1 C pz 44 -0.236117 10 C pz + 9 0.190600 1 C pz 48 -0.188817 10 C pz + 38 0.164500 9 H s 19 -0.162575 3 H s + 21 0.160451 4 H s 49 -0.158580 11 H s + 39 0.149620 9 H s 20 -0.147660 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.691875D-01 + MO Center= 5.2D-02, -1.0D-01, 3.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244734 10 C px 4 0.195634 1 C py + 46 0.192636 10 C px 23 -0.173815 5 H s + 51 0.174495 12 H s 24 -0.164409 5 H s + 52 0.164820 12 H s 8 0.154303 1 C py + 28 -0.154298 6 C py 5 -0.131240 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.648773D-01 + MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.227972 2 C px 3 -0.203945 1 C px + 27 -0.204804 6 C px 42 -0.179427 10 C px + 7 -0.157729 1 C px 46 -0.153698 10 C px + 16 0.143414 2 C px 31 -0.112698 6 C px + 50 0.112672 11 H s 14 0.111562 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.343711D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227312 2 C py 43 -0.220516 10 C py + 3 -0.204764 1 C px 47 -0.172376 10 C py + 12 0.157914 2 C px 7 -0.156892 1 C px + 17 0.156837 2 C py 35 0.153452 7 H s + 37 -0.153593 8 H s 4 -0.149929 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416880D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323384 6 C pz 29 0.298420 6 C pz + 18 0.265631 2 C pz 14 0.262685 2 C pz + 32 0.187788 6 C py 28 0.173643 6 C py + 13 0.155860 2 C py 17 0.155929 2 C py + 20 0.125747 3 H s 39 0.126195 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.563358D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.546352 6 C pz 18 0.523274 2 C pz + 14 0.318611 2 C pz 32 -0.318268 6 C py + 17 0.311240 2 C py 29 -0.292795 6 C pz + 39 0.268622 9 H s 20 0.266342 3 H s + 22 -0.255457 4 H s 50 -0.251211 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199567D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240960 1 C s 45 1.234077 10 C s + 52 -0.695761 12 H s 24 -0.688128 5 H s + 30 0.661104 6 C s 22 -0.628178 4 H s + 20 -0.624423 3 H s 50 -0.624802 11 H s + 39 -0.618752 9 H s 37 -0.531979 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580282D-01 + MO Center= -2.1D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.806804 12 H s 46 -0.798162 10 C px + 24 0.761824 5 H s 50 -0.672123 11 H s + 39 -0.666224 9 H s 22 -0.657255 4 H s + 20 -0.630425 3 H s 8 0.523444 1 C py + 37 0.499605 8 H s 7 -0.445100 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.660731D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.987037 7 H s 37 -0.925945 8 H s + 32 0.651557 6 C py 24 0.549228 5 H s + 6 0.546033 1 C s 45 -0.545487 10 C s + 8 0.514228 1 C py 52 -0.468047 12 H s + 31 0.418275 6 C px 46 0.407438 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.831575D-01 + MO Center= -5.8D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.655484 1 C s 45 -1.619837 10 C s + 24 -0.839660 5 H s 52 0.794404 12 H s + 39 0.768649 9 H s 20 -0.760636 3 H s + 22 -0.749445 4 H s 50 0.740242 11 H s + 7 -0.310038 1 C px 47 -0.307403 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.941768D-01 + MO Center= 1.0D+00, -6.0D-01, 4.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.785164 6 C s 35 -1.065917 7 H s + 37 -1.046885 8 H s 45 -0.833211 10 C s + 6 -0.746602 1 C s 52 0.700879 12 H s + 24 0.689439 5 H s 39 0.375378 9 H s + 16 -0.334492 2 C px 18 -0.306384 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.977199D-01 + MO Center= -7.5D-01, 2.4D-01, -2.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.940181 4 H s 20 0.919595 3 H s + 50 -0.911283 11 H s 9 0.856883 1 C pz + 39 0.852996 9 H s 48 0.790748 10 C pz + 30 -0.480799 6 C s 47 0.472466 10 C py + 8 0.446862 1 C py 18 -0.419344 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.038845D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.014770 11 H s 39 -1.006125 9 H s + 20 0.979893 3 H s 22 -0.967585 4 H s + 48 -0.804534 10 C pz 9 0.784523 1 C pz + 47 -0.500153 10 C py 8 0.462081 1 C py + 44 -0.207850 10 C pz 5 0.204210 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354194D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.065537 12 H s 24 1.039830 5 H s + 46 0.878541 10 C px 37 0.758267 8 H s + 35 -0.731567 7 H s 8 0.588674 1 C py + 7 -0.537323 1 C px 22 -0.516246 4 H s + 50 0.497615 11 H s 32 -0.486682 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.488205D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.842526 2 C s 6 -1.101576 1 C s + 45 -1.069054 10 C s 47 0.933409 10 C py + 7 -0.904583 1 C px 30 -0.694182 6 C s + 8 -0.603341 1 C py 16 -0.593643 2 C px + 48 -0.517931 10 C pz 18 -0.301577 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448170D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.808118 2 C py 7 1.302339 1 C px + 16 1.266572 2 C px 32 -1.144046 6 C py + 6 1.122449 1 C s 45 -1.118939 10 C s + 37 1.110501 8 H s 47 1.111553 10 C py + 35 -1.099246 7 H s 18 -0.800459 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363272D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853641 6 C s 16 -2.543451 2 C px + 31 -2.379285 6 C px 15 -2.334064 2 C s + 18 -1.246855 2 C pz 17 1.203444 2 C py + 33 -1.161751 6 C pz 32 1.143954 6 C py + 8 -0.838101 1 C py 46 0.811837 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486522D-01 + MO Center= -3.8D-01, 9.0D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629592 10 C px 8 0.580161 1 C py + 42 0.471944 10 C px 4 -0.453598 1 C py + 23 0.364081 5 H s 9 -0.361526 1 C pz + 51 0.359660 12 H s 27 -0.293232 6 C px + 5 0.269467 1 C pz 15 -0.264936 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923400D-01 + MO Center= -5.6D-02, -1.6D-01, 2.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.913509 1 C px 47 0.622407 10 C py + 32 -0.607358 6 C py 3 -0.579411 1 C px + 48 -0.437639 10 C pz 31 -0.422972 6 C px + 43 -0.411947 10 C py 46 -0.399220 10 C px + 17 0.363445 2 C py 16 0.326588 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.018985D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.550582 6 C pz 9 0.518030 1 C pz + 33 0.483816 6 C pz 14 -0.468556 2 C pz + 48 0.459977 10 C pz 47 0.371564 10 C py + 28 -0.292052 6 C py 13 -0.288888 2 C py + 32 0.285105 6 C py 5 -0.267208 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.101640D-01 + MO Center= -6.4D-02, 6.9D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.878210 2 C px 47 -0.854597 10 C py + 7 0.737571 1 C px 15 -0.722322 2 C s + 8 0.583475 1 C py 43 0.553598 10 C py + 3 -0.545918 1 C px 48 0.531003 10 C pz + 30 -0.514954 6 C s 18 0.463616 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680502D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883985 1 C pz 48 -0.882878 10 C pz + 8 0.530165 1 C py 44 0.518516 10 C pz + 5 -0.515839 1 C pz 47 -0.516860 10 C py + 19 0.325429 3 H s 38 -0.325499 9 H s + 21 -0.319407 4 H s 4 -0.311745 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.129129D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833160 6 C pz 29 -0.724611 6 C pz + 32 0.496385 6 C py 18 -0.476445 2 C pz + 28 -0.432613 6 C py 14 0.412100 2 C pz + 17 -0.312427 2 C py 13 0.251758 2 C py + 38 -0.246799 9 H s 19 -0.243241 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.421910D-01 + MO Center= -2.2D-02, -9.6D-02, 4.0D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043276 2 C py 47 0.806986 10 C py + 7 0.714011 1 C px 16 0.681248 2 C px + 13 -0.626547 2 C py 8 0.501662 1 C py + 18 -0.460373 2 C pz 48 -0.462586 10 C pz + 23 0.396509 5 H s 51 -0.386511 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.489455D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670620 8 H s 31 0.665202 6 C px + 34 -0.614599 7 H s 30 0.522416 6 C s + 27 -0.473513 6 C px 12 -0.442290 2 C px + 7 0.433622 1 C px 33 0.321292 6 C pz + 46 0.321655 10 C px 32 -0.289853 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008758D-01 + MO Center= -1.1D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.779021 2 C px 30 -1.461298 6 C s + 46 -1.141100 10 C px 18 1.029975 2 C pz + 6 0.803600 1 C s 8 0.790500 1 C py + 45 0.790316 10 C s 17 -0.762679 2 C py + 9 -0.734910 1 C pz 24 0.603094 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.301858D-01 + MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.210043 10 C pz 9 1.171563 1 C pz + 18 -1.151939 2 C pz 8 0.825363 1 C py + 17 -0.807114 2 C py 47 0.745049 10 C py + 50 -0.585633 11 H s 22 -0.582428 4 H s + 14 0.543270 2 C pz 39 0.514868 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.721565D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.963629 2 C px 30 -0.770322 6 C s + 46 -0.504594 10 C px 18 0.496415 2 C pz + 38 0.493893 9 H s 19 0.491332 3 H s + 21 0.488684 4 H s 49 0.489365 11 H s + 17 -0.464573 2 C py 8 0.455681 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939417D-01 + MO Center= 1.1D-01, -1.3D-01, 3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.325087 10 C px 17 -1.054273 2 C py + 8 0.933554 1 C py 24 0.772804 5 H s + 52 -0.774726 12 H s 16 -0.746776 2 C px + 9 -0.711341 1 C pz 6 -0.706383 1 C s + 35 0.698339 7 H s 37 -0.697244 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043761D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.677880 2 C pz 20 0.677560 3 H s + 50 -0.645150 11 H s 39 0.638962 9 H s + 22 -0.623192 4 H s 19 -0.574954 3 H s + 38 -0.565966 9 H s 21 0.559581 4 H s + 49 0.558126 11 H s 14 -0.382702 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053073D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.454622 6 C py 35 1.315359 7 H s + 37 -1.303933 8 H s 31 0.978319 6 C px + 46 -0.761971 10 C px 28 -0.724053 6 C py + 33 -0.625874 6 C pz 8 -0.551335 1 C py + 24 -0.502459 5 H s 52 0.492925 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077164D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977338 3 H s 39 -0.980084 9 H s + 50 0.946658 11 H s 22 -0.938926 4 H s + 38 0.603060 9 H s 19 -0.594408 3 H s + 9 0.591204 1 C pz 48 -0.579409 10 C pz + 49 -0.572128 11 H s 21 0.567949 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086045D+00 + MO Center= -9.3D-02, -8.5D-02, 3.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.781066 5 H s 51 -0.754452 12 H s + 24 -0.593717 5 H s 32 -0.574392 6 C py + 52 0.561553 12 H s 17 -0.514143 2 C py + 46 0.441255 10 C px 31 -0.414657 6 C px + 16 -0.385477 2 C px 7 -0.375456 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110150D+00 + MO Center= 3.2D-01, -2.1D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.941221 5 H s 52 0.941861 12 H s + 51 -0.772629 12 H s 23 -0.753001 5 H s + 31 0.656296 6 C px 37 -0.636169 8 H s + 35 -0.612400 7 H s 27 -0.408985 6 C px + 30 0.399131 6 C s 6 -0.327924 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144301D+00 + MO Center= -6.7D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.838352 12 H s 8 0.804738 1 C py + 24 0.797525 5 H s 47 0.740602 10 C py + 46 0.627862 10 C px 45 0.558562 10 C s + 6 -0.542812 1 C s 19 -0.485612 3 H s + 21 -0.486017 4 H s 49 0.485972 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167284D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736165 2 C px 30 -1.654437 6 C s + 31 1.394398 6 C px 18 1.352386 2 C pz + 17 -1.321472 2 C py 35 -0.729303 7 H s + 37 -0.728726 8 H s 15 0.718831 2 C s + 6 0.675499 1 C s 33 0.677917 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423276D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283550 6 C s 26 -1.248573 6 C s + 11 -0.930685 2 C s 15 0.904539 2 C s + 16 -0.784795 2 C px 37 -0.611525 8 H s + 35 -0.604404 7 H s 2 -0.541330 1 C s + 41 -0.542618 10 C s 45 0.519451 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514847D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.100103 2 C py 16 2.178065 2 C px + 32 -2.180563 6 C py 31 -1.479232 6 C px + 45 -1.396020 10 C s 6 1.363517 1 C s + 18 -1.364307 2 C pz 33 0.968937 6 C pz + 7 0.866639 1 C px 35 -0.745200 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742874D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.740772 6 C s 6 -1.916207 1 C s + 45 -1.876821 10 C s 15 -1.809624 2 C s + 16 -1.675138 2 C px 26 -1.314209 6 C s + 31 -0.952116 6 C px 41 0.946562 10 C s + 2 0.934042 1 C s 18 -0.785466 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912452D+00 + MO Center= 3.7D-02, -9.3D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932868 2 C s 45 -2.710941 10 C s + 6 -2.668556 1 C s 30 -2.171794 6 C s + 11 -1.621065 2 C s 41 0.965986 10 C s + 2 0.952764 1 C s 7 -0.608904 1 C px + 31 0.574422 6 C px 52 0.499368 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033103D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.074131 1 C s 45 -4.030555 10 C s + 17 2.239218 2 C py 16 1.591596 2 C px + 2 -1.497746 1 C s 41 1.483150 10 C s + 18 -0.985587 2 C pz 32 -0.867154 6 C py + 7 0.756602 1 C px 47 0.722344 10 C py + + + center of mass + -------------- + x = 0.16594454 y = -0.23976883 z = 0.07984059 + + moments of inertia (a.u.) + ------------------ + 216.727603623354 -23.023162654197 -23.947901591984 + -23.023162654197 251.031104797347 79.268102924061 + -23.947901591984 79.268102924061 341.204058956174 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160993 -2.147824 -2.147824 4.134656 + 1 0 1 0 0.072972 3.591349 3.591349 -7.109727 + 1 0 0 1 -0.088735 -1.005666 -1.005666 1.922596 + + 2 2 0 0 -19.112680 -70.783661 -70.783661 122.454643 + 2 1 1 0 0.300487 -7.074644 -7.074644 14.449775 + 2 1 0 1 0.198954 -7.251716 -7.251716 14.702386 + 2 0 2 0 -19.415303 -61.145595 -61.145595 102.875886 + 2 0 1 1 -0.805213 24.840346 24.840346 -50.485905 + 2 0 0 2 -20.376552 -32.176163 -32.176163 43.975774 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.240770 -1.572550 0.354409 0.000063 0.000141 0.000076 + 2 C 0.327638 -0.316505 0.173185 -0.000247 0.000030 0.000233 + 3 H -2.966000 -1.992272 -1.544136 0.000315 0.000276 0.000088 + 4 H -3.608273 -0.306475 1.267661 -0.000123 0.000021 -0.000207 + 5 H -2.149936 -3.335133 1.429983 -0.000054 0.000090 -0.000120 + 6 C 2.409265 -1.311858 1.191141 -0.000160 0.000002 0.000176 + 7 H 2.377692 -3.088778 2.216920 0.000554 -0.000248 -0.000069 + 8 H 4.231499 -0.384927 1.019766 -0.000179 0.000013 -0.000259 + 9 H -0.249448 1.828577 -3.248736 0.000128 -0.000147 0.000084 + 10 C 0.366664 2.146546 -1.292326 -0.000113 -0.000186 0.000160 + 11 H -0.938162 3.522796 -0.450419 0.000133 0.000129 -0.000230 + 12 H 2.260505 2.972690 -1.326892 -0.000316 -0.000120 0.000067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37321426411791 + neb: sum0a,sum0b,sum0,sum0_old= 3.3744012760857664E-004 2.7355978003297261E-004 2.7355978003297261E-004 3.3744012760857664E-004 1 T 0.10000000000000002 + neb: imax,Gmax= 134 7.3144418293985261E-003 + neb: switching to damped Verlet, time_step= 0.10000000000000002 + + neb: Path Energy # 4 + neb: ---------------------------- + neb: 1 -156.36598747812050 + neb: 2 -156.36932465731928 + neb: 3 -156.37128055177072 + neb: 4 -156.37230064995111 + neb: 5 -156.37265809992368 + neb: 6 -156.37285562361600 + neb: 7 -156.37301388440139 + neb: 8 -156.37313465768059 + neb: 9 -156.37321426411791 + neb: 10 -156.37324210601236 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * * + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 12 +energy= -156.365987 +C -1.196454 -0.819891 0.188496 +C 0.159415 -0.148215 0.143678 +H -1.535961 -1.108139 -0.819209 +H -1.952773 -0.140405 0.597525 +H -1.154383 -1.718872 0.803747 +C 1.279547 -0.697498 0.596071 +H 1.263918 -1.621257 1.151172 +H 2.229169 -0.186928 0.476989 +H 0.032117 0.723645 -1.643164 +C 0.197882 1.130242 -0.637214 +H -0.546717 1.853230 -0.264074 +H 1.179367 1.612240 -0.610464 + 12 +energy= -156.369325 +C -1.196384 -0.820701 0.192429 +C 0.161032 -0.150357 0.145821 +H -1.530513 -1.102378 -0.818896 +H -1.954057 -0.140052 0.599551 +H -1.159264 -1.723558 0.804009 +C 1.280180 -0.696436 0.610323 +H 1.271004 -1.633331 1.147889 +H 2.231613 -0.189915 0.480439 +H 0.012980 0.774680 -1.664929 +C 0.199503 1.127201 -0.643742 +H -0.552280 1.846055 -0.286913 +H 1.179789 1.611147 -0.610604 + 12 +energy= -156.371281 +C -1.195077 -0.820933 0.194890 +C 0.162758 -0.151579 0.141353 +H -1.522432 -1.097189 -0.818909 +H -1.954208 -0.139890 0.599934 +H -1.164426 -1.726165 0.804726 +C 1.280653 -0.695434 0.617142 +H 1.280946 -1.642367 1.141271 +H 2.234489 -0.194304 0.482981 +H 0.001943 0.824785 -1.688244 +C 0.198478 1.128526 -0.653331 +H -0.561334 1.842476 -0.309541 +H 1.176585 1.615725 -0.609517 + 12 +energy= -156.372301 +C -1.194247 -0.821143 0.195663 +C 0.164477 -0.154141 0.134823 +H -1.515050 -1.088409 -0.820987 +H -1.952843 -0.139465 0.601688 +H -1.171082 -1.729928 0.802062 +C 1.279164 -0.696973 0.625165 +H 1.288235 -1.651238 1.140597 +H 2.236297 -0.201493 0.495165 +H -0.008012 0.877054 -1.708842 +C 0.197307 1.132206 -0.661625 +H -0.565003 1.844093 -0.320820 +H 1.175120 1.618241 -0.608093 + 12 +energy= -156.372658 +C -1.193839 -0.822087 0.194757 +C 0.165616 -0.157187 0.123895 +H -1.521421 -1.078483 -0.821722 +H -1.946475 -0.140357 0.612505 +H -1.170155 -1.735829 0.794650 +C 1.278116 -0.696412 0.626602 +H 1.289780 -1.652127 1.142458 +H 2.237083 -0.202988 0.501570 +H -0.036947 0.913263 -1.722584 +C 0.193710 1.134059 -0.671825 +H -0.557958 1.848849 -0.313993 +H 1.176401 1.610664 -0.626755 + 12 +energy= -156.372856 +C -1.192217 -0.824279 0.193030 +C 0.167454 -0.160467 0.115283 +H -1.533138 -1.070724 -0.821351 +H -1.937333 -0.144207 0.626852 +H -1.163511 -1.743142 0.785027 +C 1.277853 -0.696165 0.626852 +H 1.285331 -1.649025 1.148561 +H 2.237783 -0.202669 0.509012 +H -0.065188 0.930190 -1.723670 +C 0.192592 1.134267 -0.675594 +H -0.542881 1.853576 -0.293544 +H 1.181341 1.599407 -0.647142 + 12 +energy= -156.373014 +C -1.190169 -0.826517 0.191241 +C 0.169538 -0.163219 0.107542 +H -1.545235 -1.064124 -0.820367 +H -1.927861 -0.148931 0.641385 +H -1.155584 -1.750160 0.775513 +C 1.277460 -0.695916 0.627374 +H 1.278343 -1.644859 1.156023 +H 2.238480 -0.202667 0.517691 +H -0.089454 0.942779 -1.721914 +C 0.192795 1.134585 -0.677827 +H -0.526641 1.857781 -0.272697 +H 1.186780 1.589276 -0.665965 + 12 +energy= -156.373135 +C -1.187872 -0.829341 0.189423 +C 0.171660 -0.165859 0.099648 +H -1.557368 -1.058655 -0.818935 +H -1.918323 -0.155127 0.656190 +H -1.146876 -1.757680 0.765945 +C 1.276761 -0.695689 0.628094 +H 1.269778 -1.640518 1.163643 +H 2.239183 -0.203362 0.527297 +H -0.111778 0.955247 -1.719984 +C 0.193358 1.134971 -0.680222 +H -0.510948 1.861021 -0.253631 +H 1.191797 1.580310 -0.684012 + 12 +energy= -156.373214 +C -1.185764 -0.832157 0.187545 +C 0.173379 -0.167487 0.091645 +H -1.569539 -1.054265 -0.817121 +H -1.909415 -0.162179 0.670817 +H -1.137696 -1.764876 0.756714 +C 1.274928 -0.694205 0.630325 +H 1.258220 -1.634510 1.173143 +H 2.239212 -0.203694 0.539636 +H -0.132002 0.967641 -1.719156 +C 0.194030 1.135903 -0.683869 +H -0.496454 1.864182 -0.238351 +H 1.196207 1.573079 -0.702161 + 12 +energy= -156.373242 +C -1.183899 -0.834919 0.185815 +C 0.175167 -0.168368 0.083646 +H -1.582181 -1.050120 -0.815213 +H -1.900812 -0.169417 0.685943 +H -1.127794 -1.772186 0.747651 +C 1.272938 -0.692498 0.633088 +H 1.244520 -1.628545 1.182902 +H 2.239581 -0.204405 0.552860 +H -0.150214 0.978976 -1.719460 +C 0.195195 1.137546 -0.688628 +H -0.483048 1.867591 -0.226070 +H 1.200825 1.567373 -0.720233 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 10 + nbeads = 10 + nhist = 10 + natoms = 12 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+01 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 4 -156.371770 -156.372658 -156.373242 -156.365987 0.00731 0.00087 0.00091 0.00557 130.8 + + + it,converged= 4 F + neb: iteration # 5 + neb: using damped Verlet algorithm + neb: running bead 2 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 131.2 + Time prior to 1st pass: 131.2 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3693246567 -2.76D+02 5.52D-06 3.58D-08 131.3 + d= 0,ls=0.0,diis 2 -156.3693246512 5.45D-09 3.62D-06 7.76D-08 131.3 + + + Total DFT energy = -156.369324651204 + One electron energy = -445.816127458282 + Coulomb energy = 194.184085747366 + Exchange-Corr. energy = -24.604274957244 + Nuclear repulsion energy = 119.866992016956 + + Numeric. integr. density = 31.999990873562 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012692D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985371 2 C s 11 0.110221 2 C s + 15 -0.096244 2 C s 30 0.033627 6 C s + 1 -0.027042 1 C s + + Vector 2 Occ=2.000000D+00 E=-1.011370D+01 + MO Center= -1.2D+00, -8.0D-01, 1.9D-01, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981922 1 C s 2 0.112313 1 C s + 6 -0.095241 1 C s 40 -0.090268 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011076D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.981891 10 C s 41 0.112008 10 C s + 45 -0.093632 10 C s 1 0.088941 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.009880D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985162 6 C s 26 0.106598 6 C s + 30 -0.081687 6 C s 15 0.025683 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.068822D-01 + MO Center= 1.3D-01, -1.1D-01, 5.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332588 2 C s 45 0.247350 10 C s + 6 0.229294 1 C s 30 0.195022 6 C s + 11 0.171181 2 C s 10 -0.162521 2 C s + 26 0.112078 6 C s 40 -0.103527 10 C s + 41 0.102440 10 C s 25 -0.101453 6 C s + + Vector 6 Occ=2.000000D+00 E=-6.911642D-01 + MO Center= -5.7D-01, -9.3D-02, -1.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.508941 1 C s 45 -0.409003 10 C s + 1 -0.166313 1 C s 2 0.157173 1 C s + 40 0.133348 10 C s 41 -0.125190 10 C s + 23 0.101106 5 H s 12 -0.100482 2 C px + 13 -0.100578 2 C py 19 0.093876 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786549D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.414861 6 C s 45 -0.352717 10 C s + 6 -0.213869 1 C s 26 0.172728 6 C s + 25 -0.164251 6 C s 12 0.152119 2 C px + 40 0.114931 10 C s 41 -0.110004 10 C s + 13 -0.097307 2 C py 34 0.097733 7 H s + + Vector 8 Occ=2.000000D+00 E=-5.181274D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.470356 2 C s 30 -0.279207 6 C s + 45 -0.198740 10 C s 6 -0.186406 1 C s + 27 -0.179351 6 C px 3 0.146661 1 C px + 43 -0.143184 10 C py 11 0.137720 2 C s + 10 -0.134250 2 C s 36 -0.125780 8 H s + + Vector 9 Occ=2.000000D+00 E=-4.517802D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225215 6 C py 3 -0.165283 1 C px + 34 -0.158622 7 H s 32 0.141958 6 C py + 13 0.137759 2 C py 12 0.135193 2 C px + 36 0.133990 8 H s 35 -0.127140 7 H s + 43 -0.122551 10 C py 42 0.120917 10 C px + + Vector 10 Occ=2.000000D+00 E=-4.442613D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.192617 6 C px 4 0.186773 1 C py + 42 -0.178998 10 C px 12 -0.177094 2 C px + 23 -0.150106 5 H s 51 -0.149791 12 H s + 30 0.138524 6 C s 43 -0.137438 10 C py + 8 0.132865 1 C py 46 -0.131584 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.361679D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.234418 10 C pz 38 -0.169477 9 H s + 48 0.168647 10 C pz 5 0.159948 1 C pz + 39 -0.150402 9 H s 4 0.144854 1 C py + 21 0.129099 4 H s 49 0.128457 11 H s + 43 0.125855 10 C py 22 0.117391 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.878736D-01 + MO Center= -8.5D-01, -1.2D-02, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.277894 1 C pz 9 0.221981 1 C pz + 19 -0.192680 3 H s 44 -0.189541 10 C pz + 20 -0.177966 3 H s 21 0.151496 4 H s + 48 -0.151703 10 C pz 38 0.148439 9 H s + 43 -0.148115 10 C py 49 -0.140895 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.702530D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.209706 1 C py 23 -0.196402 5 H s + 27 -0.194085 6 C px 24 -0.183849 5 H s + 8 0.170606 1 C py 3 -0.166758 1 C px + 42 0.145734 10 C px 5 -0.143178 1 C pz + 36 -0.143124 8 H s 37 -0.142384 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.597009D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.270599 10 C px 12 -0.231921 2 C px + 46 0.225645 10 C px 51 0.182854 12 H s + 52 0.181767 12 H s 3 0.178079 1 C px + 27 0.158000 6 C px 16 -0.143935 2 C px + 50 -0.143932 11 H s 7 0.137015 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.333167D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.253893 2 C py 43 -0.216896 10 C py + 17 0.175970 2 C py 3 -0.173265 1 C px + 44 0.170832 10 C pz 35 0.165595 7 H s + 47 -0.166341 10 C py 4 -0.158783 1 C py + 28 -0.153791 6 C py 34 0.149582 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.407758D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329082 6 C pz 29 0.302949 6 C pz + 18 0.282294 2 C pz 14 0.273028 2 C pz + 32 0.184782 6 C py 28 0.174050 6 C py + 13 0.136377 2 C py 17 0.135664 2 C py + 39 0.133060 9 H s 20 0.127688 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.754985D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551198 6 C pz 18 0.537030 2 C pz + 20 0.340271 3 H s 14 0.326826 2 C pz + 32 -0.320340 6 C py 17 0.297564 2 C py + 29 -0.289891 6 C pz 39 0.291089 9 H s + 22 -0.212375 4 H s 50 -0.200369 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.182043D-01 + MO Center= -2.3D-01, 6.6D-02, -1.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240599 1 C s 45 1.220661 10 C s + 22 -0.666752 4 H s 39 -0.653564 9 H s + 52 -0.645915 12 H s 50 -0.641669 11 H s + 24 -0.638014 5 H s 30 0.639259 6 C s + 20 -0.629574 3 H s 37 -0.534648 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.554795D-01 + MO Center= -3.4D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.862735 12 H s 46 -0.798855 10 C px + 24 0.779242 5 H s 50 -0.678666 11 H s + 39 -0.656066 9 H s 22 -0.595608 4 H s + 37 0.565765 8 H s 8 0.480665 1 C py + 20 -0.475458 3 H s 30 -0.443449 6 C s + + Vector 20 Occ=0.000000D+00 E= 1.684676D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.029011 7 H s 37 -0.910861 8 H s + 24 0.707013 5 H s 32 0.680282 6 C py + 8 0.611039 1 C py 52 -0.470631 12 H s + 22 -0.409382 4 H s 50 0.398857 11 H s + 6 0.387463 1 C s 46 0.386098 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.833857D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.779203 1 C s 45 -1.543825 10 C s + 20 -0.847082 3 H s 22 -0.842903 4 H s + 39 0.791231 9 H s 24 -0.757473 5 H s + 50 0.709872 11 H s 52 0.698839 12 H s + 7 -0.304023 1 C px 47 -0.233625 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.902578D-01 + MO Center= 9.0D-02, -8.6D-02, -2.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.111508 6 C s 39 0.887125 9 H s + 37 -0.729015 8 H s 20 0.678627 3 H s + 50 -0.669419 11 H s 35 -0.663338 7 H s + 22 -0.646640 4 H s 45 -0.605976 10 C s + 48 0.592056 10 C pz 8 0.519888 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.997227D-01 + MO Center= 2.1D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.438033 6 C s 35 -0.882980 7 H s + 45 -0.788727 10 C s 37 -0.775321 8 H s + 22 0.729142 4 H s 9 -0.680428 1 C pz + 20 -0.653126 3 H s 52 0.633212 12 H s + 50 0.622501 11 H s 6 -0.529245 1 C s + + Vector 24 Occ=0.000000D+00 E= 2.076052D-01 + MO Center= -8.2D-01, 3.0D-01, -5.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.063286 3 H s 39 -1.027661 9 H s + 50 1.003657 11 H s 22 -0.841679 4 H s + 9 0.835331 1 C pz 48 -0.805986 10 C pz + 47 -0.526594 10 C py 8 0.329138 1 C py + 45 -0.269014 10 C s 52 0.260077 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.354239D-01 + MO Center= 2.1D-01, -1.9D-01, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.066313 5 H s 52 -1.011692 12 H s + 35 -0.820382 7 H s 46 0.819078 10 C px + 37 0.689206 8 H s 8 0.679016 1 C py + 22 -0.607803 4 H s 45 0.579445 10 C s + 50 0.569906 11 H s 32 -0.479062 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.551921D-01 + MO Center= -2.5D-01, -3.7D-02, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.866038 2 C s 6 -1.108004 1 C s + 45 -1.080375 10 C s 7 -0.998881 1 C px + 47 0.976093 10 C py 30 -0.734905 6 C s + 16 -0.607391 2 C px 8 -0.532796 1 C py + 48 -0.373992 10 C pz 46 0.368587 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.452409D-01 + MO Center= 3.0D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.787197 2 C py 16 1.351880 2 C px + 7 1.274848 1 C px 32 -1.213839 6 C py + 45 -1.211954 10 C s 37 1.152023 8 H s + 47 1.138435 10 C py 6 1.122455 1 C s + 35 -1.096875 7 H s 18 -0.769954 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331807D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922604 6 C s 16 -2.590621 2 C px + 31 -2.433905 6 C px 15 -2.327190 2 C s + 17 1.274742 2 C py 32 1.168034 6 C py + 18 -1.152575 2 C pz 33 -0.984210 6 C pz + 8 -0.852352 1 C py 46 0.816301 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503508D-01 + MO Center= -4.0D-01, 9.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587401 10 C px 8 0.570689 1 C py + 42 0.460508 10 C px 4 -0.452702 1 C py + 9 -0.370326 1 C pz 23 0.365468 5 H s + 51 0.355137 12 H s 47 -0.348100 10 C py + 15 -0.307317 2 C s 27 -0.302065 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898624D-01 + MO Center= -3.7D-01, -5.7D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.072301 1 C px 3 -0.704228 1 C px + 16 0.637583 2 C px 32 -0.560996 6 C py + 46 -0.447301 10 C px 31 -0.410481 6 C px + 6 0.360146 1 C s 48 -0.351177 10 C pz + 27 0.321151 6 C px 15 -0.300051 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.051023D-01 + MO Center= 4.1D-01, -4.9D-02, 4.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.824964 10 C py 29 -0.605076 6 C pz + 9 0.570933 1 C pz 33 0.553172 6 C pz + 43 -0.448521 10 C py 14 -0.386228 2 C pz + 17 0.383705 2 C py 16 -0.318848 2 C px + 49 -0.283088 11 H s 5 -0.274306 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.176401D-01 + MO Center= 1.8D-01, 2.2D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.705427 2 C px 47 -0.699688 10 C py + 48 0.652444 10 C pz 8 0.609837 1 C py + 15 -0.576073 2 C s 43 0.504214 10 C py + 7 0.491105 1 C px 44 -0.481938 10 C pz + 30 -0.434710 6 C s 18 0.414579 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675504D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925544 10 C pz 9 -0.741613 1 C pz + 47 0.608313 10 C py 44 -0.583647 10 C pz + 8 -0.579400 1 C py 5 0.457771 1 C pz + 19 -0.342469 3 H s 38 0.341200 9 H s + 4 0.318944 1 C py 21 0.310376 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.156418D-01 + MO Center= 5.9D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.689978 6 C pz 29 -0.609514 6 C pz + 17 -0.571872 2 C py 32 0.538593 6 C py + 16 0.523998 2 C px 30 -0.500608 6 C s + 28 -0.478405 6 C py 48 -0.456757 10 C pz + 9 -0.322896 1 C pz 14 0.323616 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.427018D-01 + MO Center= 3.9D-01, -7.0D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.818380 2 C px 17 0.755471 2 C py + 13 -0.644101 2 C py 47 0.631870 10 C py + 30 -0.549477 6 C s 8 0.515479 1 C py + 34 0.474683 7 H s 48 -0.453202 10 C pz + 9 -0.396217 1 C pz 51 -0.377267 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522440D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.647392 1 C px 36 -0.644986 8 H s + 12 -0.587927 2 C px 31 0.491126 6 C px + 17 0.471065 2 C py 16 0.462760 2 C px + 30 0.458970 6 C s 34 -0.434980 7 H s + 27 -0.410417 6 C px 46 0.344528 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.819297D-01 + MO Center= -9.8D-02, -3.2D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.544543 2 C pz 9 -1.013917 1 C pz + 16 1.009165 2 C px 30 -0.951230 6 C s + 45 0.741573 10 C s 46 -0.705064 10 C px + 14 -0.629684 2 C pz 6 0.573143 1 C s + 17 -0.539911 2 C py 7 -0.487958 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.328806D-01 + MO Center= -1.8D-01, -2.8D-02, -7.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.196424 1 C py 16 1.178249 2 C px + 17 -1.098961 2 C py 48 0.996501 10 C pz + 30 -0.881473 6 C s 46 -0.825328 10 C px + 9 0.725216 1 C pz 47 0.715748 10 C py + 22 -0.710089 4 H s 50 -0.703952 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.760914D-01 + MO Center= -6.5D-01, 1.9D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.913559 2 C px 30 -0.810601 6 C s + 18 0.689917 2 C pz 20 -0.554163 3 H s + 9 -0.543992 1 C pz 19 0.534156 3 H s + 8 0.520963 1 C py 17 -0.497484 2 C py + 38 0.483461 9 H s 21 0.474945 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.934163D-01 + MO Center= 1.9D-01, 8.7D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.428176 10 C px 17 -1.018142 2 C py + 16 -0.928671 2 C px 52 -0.897147 12 H s + 6 -0.782031 1 C s 9 -0.770805 1 C pz + 8 0.763926 1 C py 24 0.703598 5 H s + 37 -0.696442 8 H s 42 -0.684077 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042140D+00 + MO Center= -6.1D-01, -3.7D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.829356 3 H s 18 0.697990 2 C pz + 19 -0.636168 3 H s 50 -0.531860 11 H s + 39 0.526391 9 H s 37 -0.520473 8 H s + 21 0.516059 4 H s 22 -0.484836 4 H s + 49 0.486749 11 H s 31 0.478497 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056027D+00 + MO Center= 6.5D-01, -4.6D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386488 6 C py 35 1.231236 7 H s + 37 -1.229098 8 H s 31 0.888523 6 C px + 46 -0.790945 10 C px 22 0.760754 4 H s + 28 -0.684358 6 C py 8 -0.596149 1 C py + 52 0.551257 12 H s 33 -0.545791 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084013D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.130700 9 H s 20 -0.909936 3 H s + 50 -0.747994 11 H s 38 -0.741718 9 H s + 22 0.685265 4 H s 19 0.544789 3 H s + 48 0.490014 10 C pz 9 -0.454442 1 C pz + 49 0.436146 11 H s 44 -0.423721 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088111D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.817444 5 H s 24 -0.618234 5 H s + 32 -0.594260 6 C py 51 -0.576251 12 H s + 46 0.508466 10 C px 31 -0.493044 6 C px + 49 0.480318 11 H s 21 -0.471313 4 H s + 22 0.456505 4 H s 50 -0.426698 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115793D+00 + MO Center= 1.2D-01, -2.0D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.024955 5 H s 51 -0.751697 12 H s + 52 0.748447 12 H s 23 -0.717711 5 H s + 35 -0.618476 7 H s 30 0.547757 6 C s + 37 -0.524498 8 H s 6 -0.502137 1 C s + 31 0.495542 6 C px 16 -0.375615 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147091D+00 + MO Center= -1.3D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.027958 10 C py 52 -0.961791 12 H s + 17 0.700693 2 C py 6 -0.612114 1 C s + 16 -0.606098 2 C px 24 0.597682 5 H s + 46 0.594592 10 C px 50 -0.596833 11 H s + 31 -0.558675 6 C px 38 0.529461 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164116D+00 + MO Center= 3.3D-04, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.614407 2 C px 30 -1.584784 6 C s + 31 1.376921 6 C px 17 -1.284405 2 C py + 18 1.140075 2 C pz 45 0.859330 10 C s + 8 0.777808 1 C py 35 -0.723011 7 H s + 15 0.638679 2 C s 12 -0.635015 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.429007D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.333320 6 C s 26 -1.262215 6 C s + 11 -0.926857 2 C s 15 0.881151 2 C s + 16 -0.846848 2 C px 37 -0.627600 8 H s + 35 -0.600286 7 H s 2 -0.549045 1 C s + 45 0.544465 10 C s 41 -0.528546 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516660D+00 + MO Center= 6.6D-01, -4.5D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087306 2 C py 32 -2.266136 6 C py + 16 2.241666 2 C px 45 -1.599472 10 C s + 31 -1.443133 6 C px 18 -1.343998 2 C pz + 6 1.304543 1 C s 33 1.041271 6 C pz + 7 0.823954 1 C px 35 -0.822264 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752842D+00 + MO Center= 4.3D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.627052 6 C s 6 -2.191281 1 C s + 16 -1.827767 2 C px 45 -1.766683 10 C s + 15 -1.644495 2 C s 26 -1.283900 6 C s + 2 0.984428 1 C s 41 0.971417 10 C s + 31 -0.830627 6 C px 32 0.732472 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904076D+00 + MO Center= 1.4D-01, -6.1D-03, 3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.098473 2 C s 45 -2.934027 10 C s + 30 -2.383215 6 C s 6 -2.257058 1 C s + 11 -1.651261 2 C s 41 1.038521 10 C s + 2 0.787017 1 C s 31 0.644047 6 C px + 47 0.561704 10 C py 7 -0.547919 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044103D+00 + MO Center= -5.8D-01, 8.1D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.258386 1 C s 45 -3.846724 10 C s + 17 2.181523 2 C py 16 1.650895 2 C px + 2 -1.554918 1 C s 41 1.440015 10 C s + 18 -0.873378 2 C pz 7 0.796484 1 C px + 32 -0.794876 6 C py 47 0.761015 10 C py + + + center of mass + -------------- + x = 0.16271712 y = -0.23747704 z = 0.11142947 + + moments of inertia (a.u.) + ------------------ + 209.281261041259 -23.094969377145 -22.051825943826 + -23.094969377145 248.497598752521 74.738931494985 + -22.051825943826 74.738931494985 340.291114003467 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.159582 -2.125668 -2.125668 4.091754 + 1 0 1 0 0.045867 3.612578 3.612578 -7.179290 + 1 0 0 1 -0.112590 -1.454250 -1.454250 2.795909 + + 2 2 0 0 -19.124662 -71.364831 -71.364831 123.605001 + 2 1 1 0 0.367242 -7.130542 -7.130542 14.628325 + 2 1 0 1 0.059282 -6.709412 -6.709412 13.478105 + 2 0 2 0 -19.445141 -60.117058 -60.117058 100.788975 + 2 0 1 1 -0.569547 23.497663 23.497663 -47.564872 + 2 0 0 2 -20.492523 -30.821403 -30.821403 41.150282 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.260839 -1.550901 0.363638 -0.000176 0.000783 -0.002099 + 2 C 0.304307 -0.284134 0.275561 -0.000798 0.001355 -0.001123 + 3 H -2.892252 -2.083194 -1.547491 -0.002062 -0.001075 -0.001010 + 4 H -3.692634 -0.264660 1.132987 0.000101 0.000107 -0.001268 + 5 H -2.190693 -3.257054 1.519358 0.001518 0.001777 -0.001314 + 6 C 2.419190 -1.316074 1.153344 -0.000349 0.000324 -0.005539 + 7 H 2.401851 -3.086549 2.169196 -0.002289 0.004162 -0.000616 + 8 H 4.217138 -0.358887 0.907899 -0.001021 0.001733 -0.002391 + 9 H 0.024528 1.463934 -3.146262 0.005371 -0.014901 0.006588 + 10 C 0.377007 2.130102 -1.216496 -0.000866 0.001644 0.001999 + 11 H -1.043658 3.488540 -0.542187 0.001245 0.002719 0.006914 + 12 H 2.229479 3.044628 -1.153874 -0.000675 0.001371 -0.000142 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -156.36932465120378 + neb: running bead 3 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 131.6 + Time prior to 1st pass: 131.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3712805516 -2.76D+02 8.46D-06 6.01D-08 131.6 + d= 0,ls=0.0,diis 2 -156.3712805412 1.04D-08 5.51D-06 1.37D-07 131.7 + + + Total DFT energy = -156.371280541228 + One electron energy = -445.401030425506 + Coulomb energy = 193.972850968277 + Exchange-Corr. energy = -24.599714193268 + Nuclear repulsion energy = 119.656613109269 + + Numeric. integr. density = 31.999992095646 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012801D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985441 2 C s 11 0.110130 2 C s + 15 -0.095755 2 C s 30 0.033361 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011349D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.980184 1 C s 2 0.112144 1 C s + 40 -0.108146 10 C s 6 -0.095128 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.011107D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.980075 10 C s 41 0.111697 10 C s + 1 0.106883 1 C s 45 -0.093094 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.009988D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985132 6 C s 26 0.106534 6 C s + 30 -0.081369 6 C s 15 0.025489 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.054100D-01 + MO Center= 1.2D-01, -1.2D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.332860 2 C s 45 0.244388 10 C s + 6 0.233520 1 C s 30 0.196088 6 C s + 11 0.171362 2 C s 10 -0.162316 2 C s + 26 0.112535 6 C s 40 -0.102411 10 C s + 25 -0.101882 6 C s 41 0.101585 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.907677D-01 + MO Center= -5.5D-01, -5.7D-02, -1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.502010 1 C s 45 -0.416766 10 C s + 1 -0.164311 1 C s 2 0.155366 1 C s + 40 0.136058 10 C s 41 -0.127925 10 C s + 13 -0.100623 2 C py 23 0.099791 5 H s + 12 -0.098111 2 C px 19 0.092991 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787194D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415123 6 C s 45 -0.348197 10 C s + 6 -0.224019 1 C s 26 0.172450 6 C s + 25 -0.163841 6 C s 12 0.153015 2 C px + 40 0.113430 10 C s 41 -0.108578 10 C s + 34 0.096770 7 H s 13 -0.094000 2 C py + + Vector 8 Occ=2.000000D+00 E=-5.191171D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.468247 2 C s 30 -0.281375 6 C s + 45 -0.193138 10 C s 6 -0.186737 1 C s + 27 -0.179135 6 C px 3 0.144290 1 C px + 43 -0.141572 10 C py 11 0.138224 2 C s + 10 -0.134431 2 C s 34 -0.124889 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.517972D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.227747 6 C py 3 -0.170045 1 C px + 34 -0.158463 7 H s 32 0.144876 6 C py + 13 0.144032 2 C py 12 0.136811 2 C px + 36 0.133074 8 H s 42 0.127655 10 C px + 35 -0.126722 7 H s 27 0.117513 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.440476D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.196770 6 C px 4 0.194165 1 C py + 42 -0.177466 10 C px 12 -0.175076 2 C px + 23 -0.153505 5 H s 51 -0.147378 12 H s + 8 0.138784 1 C py 30 0.132538 6 C s + 43 -0.132315 10 C py 46 -0.130685 10 C px + + Vector 11 Occ=2.000000D+00 E=-4.335239D-01 + MO Center= -4.7D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.224046 10 C pz 5 0.182783 1 C pz + 48 0.163231 10 C pz 38 -0.161248 9 H s + 39 -0.145135 9 H s 4 0.136152 1 C py + 9 0.133688 1 C pz 43 0.134253 10 C py + 49 0.129899 11 H s 21 0.128161 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.862645D-01 + MO Center= -8.0D-01, 7.7D-02, -3.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.265852 1 C pz 9 0.212556 1 C pz + 44 -0.204466 10 C pz 19 -0.185020 3 H s + 20 -0.170063 3 H s 48 -0.163012 10 C pz + 38 0.159003 9 H s 43 -0.152984 10 C py + 21 0.151097 4 H s 49 -0.142774 11 H s + + Vector 13 Occ=2.000000D+00 E=-3.697887D-01 + MO Center= -2.6D-01, -4.8D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.210316 1 C py 23 -0.195481 5 H s + 24 -0.183856 5 H s 27 -0.179814 6 C px + 8 0.170017 1 C py 42 0.168022 10 C px + 3 -0.150832 1 C px 5 -0.145032 1 C pz + 36 -0.140248 8 H s 37 -0.137539 8 H s + + Vector 14 Occ=2.000000D+00 E=-3.624020D-01 + MO Center= 1.9D-01, 4.5D-01, -2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.256747 10 C px 12 -0.231519 2 C px + 46 0.214633 10 C px 3 0.179188 1 C px + 51 0.168760 12 H s 27 0.167746 6 C px + 52 0.164619 12 H s 16 -0.144415 2 C px + 50 -0.144289 11 H s 7 0.137675 1 C px + + Vector 15 Occ=2.000000D+00 E=-3.338086D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.243896 2 C py 43 -0.215765 10 C py + 3 -0.185104 1 C px 17 0.168228 2 C py + 47 -0.166451 10 C py 35 0.160270 7 H s + 4 -0.159427 1 C py 44 0.157526 10 C pz + 28 -0.150762 6 C py 37 -0.146565 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.410591D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331361 6 C pz 29 0.305069 6 C pz + 18 0.278097 2 C pz 14 0.268846 2 C pz + 32 0.180612 6 C py 28 0.169558 6 C py + 13 0.144530 2 C py 17 0.142068 2 C py + 39 0.132012 9 H s 20 0.128096 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.659727D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554513 6 C pz 18 0.528640 2 C pz + 14 0.324366 2 C pz 20 0.325914 3 H s + 32 -0.312252 6 C py 17 0.303905 2 C py + 39 0.298588 9 H s 29 -0.292736 6 C pz + 22 -0.216228 4 H s 50 -0.201986 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.190155D-01 + MO Center= -2.2D-01, 5.2D-02, -1.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.251141 1 C s 45 1.217756 10 C s + 52 -0.667974 12 H s 22 -0.663666 4 H s + 24 -0.655533 5 H s 30 0.645696 6 C s + 50 -0.637959 11 H s 20 -0.627021 3 H s + 39 -0.628617 9 H s 37 -0.543108 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.570804D-01 + MO Center= -8.3D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.860960 12 H s 46 -0.800894 10 C px + 24 0.749293 5 H s 50 -0.689334 11 H s + 22 -0.651760 4 H s 39 -0.638669 9 H s + 37 0.571001 8 H s 20 -0.515967 3 H s + 8 0.485542 1 C py 7 -0.437036 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.679644D-01 + MO Center= 5.1D-01, -5.6D-01, 4.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.040480 7 H s 37 -0.889743 8 H s + 32 0.680355 6 C py 24 0.668823 5 H s + 8 0.584262 1 C py 6 0.450824 1 C s + 45 -0.437568 10 C s 52 -0.439168 12 H s + 22 -0.418069 4 H s 50 0.410940 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.836877D-01 + MO Center= -6.7D-01, 7.1D-02, -3.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.747664 1 C s 45 -1.567982 10 C s + 20 -0.836535 3 H s 24 -0.829010 5 H s + 39 0.801179 9 H s 22 -0.758617 4 H s + 50 0.723460 11 H s 52 0.706710 12 H s + 7 -0.283275 1 C px 47 -0.250059 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.900765D-01 + MO Center= 3.1D-01, -1.8D-01, -1.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.258973 6 C s 39 0.843756 9 H s + 37 -0.811780 8 H s 35 -0.750960 7 H s + 45 -0.727981 10 C s 20 0.616701 3 H s + 22 -0.590697 4 H s 50 -0.547119 11 H s + 52 0.535457 12 H s 48 0.522213 10 C pz + + Vector 23 Occ=0.000000D+00 E= 2.001962D-01 + MO Center= -8.4D-02, -2.5D-01, 2.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.301758 6 C s 22 0.817849 4 H s + 35 -0.812043 7 H s 20 -0.790561 3 H s + 9 -0.783768 1 C pz 37 -0.672875 8 H s + 45 -0.656479 10 C s 50 0.629203 11 H s + 52 0.532456 12 H s 48 -0.518821 10 C pz + + Vector 24 Occ=0.000000D+00 E= 2.065755D-01 + MO Center= -7.5D-01, 4.2D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.054898 9 H s 50 1.056790 11 H s + 20 0.981930 3 H s 22 -0.827706 4 H s + 48 -0.826851 10 C pz 9 0.765062 1 C pz + 47 -0.565718 10 C py 8 0.347954 1 C py + 52 0.258152 12 H s 45 -0.248802 10 C s + + Vector 25 Occ=0.000000D+00 E= 2.353088D-01 + MO Center= 2.3D-01, -1.2D-01, 1.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.037844 5 H s 52 -1.041864 12 H s + 46 0.837001 10 C px 35 -0.776361 7 H s + 37 0.716328 8 H s 8 0.671645 1 C py + 22 -0.612347 4 H s 50 0.559018 11 H s + 45 0.516445 10 C s 32 -0.475831 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.531982D-01 + MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.862049 2 C s 6 -1.121985 1 C s + 45 -1.063470 10 C s 7 -0.989790 1 C px + 47 0.949817 10 C py 30 -0.727698 6 C s + 16 -0.604478 2 C px 8 -0.532749 1 C py + 48 -0.415575 10 C pz 18 -0.361248 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.455425D-01 + MO Center= 2.9D-01, -1.5D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.793119 2 C py 16 1.320093 2 C px + 7 1.283704 1 C px 32 -1.191527 6 C py + 45 -1.172962 10 C s 37 1.142492 8 H s + 47 1.131737 10 C py 6 1.116487 1 C s + 35 -1.090506 7 H s 18 -0.783501 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332549D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.904894 6 C s 16 -2.595040 2 C px + 31 -2.420620 6 C px 15 -2.322659 2 C s + 17 1.244144 2 C py 32 1.179530 6 C py + 18 -1.165829 2 C pz 33 -1.007192 6 C pz + 8 -0.853866 1 C py 46 0.815383 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.501540D-01 + MO Center= -3.9D-01, 8.2D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.590160 10 C px 8 0.563427 1 C py + 42 0.457475 10 C px 4 -0.446638 1 C py + 9 -0.374402 1 C pz 23 0.368608 5 H s + 51 0.354010 12 H s 47 -0.323331 10 C py + 27 -0.310630 6 C px 15 -0.287714 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.904237D-01 + MO Center= -3.4D-01, -5.3D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.065338 1 C px 3 -0.695326 1 C px + 16 0.597039 2 C px 32 -0.585627 6 C py + 46 -0.453903 10 C px 31 -0.409395 6 C px + 48 -0.362069 10 C pz 6 0.342519 1 C s + 27 0.305745 6 C px 47 0.294557 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.026104D-01 + MO Center= 3.9D-01, -4.7D-02, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.802590 10 C py 29 -0.595495 6 C pz + 9 0.566437 1 C pz 33 0.532811 6 C pz + 43 -0.446510 10 C py 14 -0.390460 2 C pz + 17 0.365129 2 C py 16 -0.351148 2 C px + 49 -0.283963 11 H s 5 -0.266410 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156741D-01 + MO Center= 1.7D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.710228 10 C py 16 0.704314 2 C px + 48 0.669642 10 C pz 8 0.607092 1 C py + 15 -0.609277 2 C s 43 0.501888 10 C py + 7 0.498454 1 C px 44 -0.476094 10 C pz + 30 -0.432029 6 C s 18 0.424520 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677439D-01 + MO Center= -3.4D-01, 1.3D-01, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.911882 10 C pz 9 -0.793387 1 C pz + 8 -0.574953 1 C py 44 -0.566649 10 C pz + 47 0.557891 10 C py 5 0.478606 1 C pz + 19 -0.346212 3 H s 38 0.341587 9 H s + 4 0.331086 1 C py 21 0.308002 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.137517D-01 + MO Center= 6.5D-01, -2.9D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.751214 6 C pz 29 -0.662606 6 C pz + 32 0.516142 6 C py 17 -0.492176 2 C py + 28 -0.458186 6 C py 16 0.428227 2 C px + 48 -0.401430 10 C pz 30 -0.379201 6 C s + 14 0.336324 2 C pz 9 -0.286259 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.424819D-01 + MO Center= 3.1D-01, -1.4D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.868768 2 C py 16 0.721862 2 C px + 47 0.690804 10 C py 13 -0.644351 2 C py + 8 0.508289 1 C py 48 -0.505903 10 C pz + 34 0.480847 7 H s 7 0.459321 1 C px + 30 -0.398149 6 C s 51 -0.362035 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.511439D-01 + MO Center= 9.6D-01, -5.2D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650545 8 H s 7 0.643232 1 C px + 12 -0.560836 2 C px 31 0.532073 6 C px + 30 0.504500 6 C s 34 -0.462516 7 H s + 17 0.435348 2 C py 27 -0.434271 6 C px + 16 0.388353 2 C px 46 0.368817 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.868772D-01 + MO Center= -7.8D-02, -1.9D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.527704 2 C pz 16 1.192137 2 C px + 30 -1.066225 6 C s 9 -1.049933 1 C pz + 46 -0.760447 10 C px 45 0.742238 10 C s + 6 0.638084 1 C s 14 -0.594811 2 C pz + 48 -0.477894 10 C pz 20 -0.475004 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.341508D-01 + MO Center= -1.7D-01, -2.0D-02, -8.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.190452 2 C px 8 1.180493 1 C py + 17 -1.064483 2 C py 48 0.969207 10 C pz + 30 -0.875565 6 C s 46 -0.859193 10 C px + 9 0.737338 1 C pz 22 -0.712145 4 H s + 47 0.703657 10 C py 50 -0.705846 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.747030D-01 + MO Center= -6.1D-01, 7.8D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.947030 2 C px 30 -0.803813 6 C s + 18 0.637703 2 C pz 19 0.520601 3 H s + 8 0.496682 1 C py 38 0.492696 9 H s + 20 -0.488076 3 H s 17 -0.481678 2 C py + 21 0.479408 4 H s 49 0.460913 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.941714D-01 + MO Center= 1.7D-01, 5.4D-03, -4.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.385826 10 C px 17 -1.032361 2 C py + 16 -0.877481 2 C px 52 -0.859766 12 H s + 8 0.810221 1 C py 9 -0.774954 1 C pz + 6 -0.759751 1 C s 24 0.734308 5 H s + 37 -0.700662 8 H s 35 0.678975 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042287D+00 + MO Center= -6.0D-01, 2.1D-02, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.802554 3 H s 18 0.696181 2 C pz + 19 -0.622012 3 H s 39 0.563918 9 H s + 50 -0.560921 11 H s 21 0.508636 4 H s + 38 -0.501984 9 H s 49 0.496738 11 H s + 37 -0.486839 8 H s 22 -0.480368 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054884D+00 + MO Center= 6.9D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.399732 6 C py 35 1.246906 7 H s + 37 -1.221774 8 H s 31 0.867841 6 C px + 46 -0.785460 10 C px 22 0.736435 4 H s + 28 -0.693787 6 C py 8 -0.588090 1 C py + 33 -0.548235 6 C pz 52 0.550194 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.081550D+00 + MO Center= -6.6D-01, 3.5D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.109572 9 H s 20 -0.958004 3 H s + 50 -0.823041 11 H s 22 0.756531 4 H s + 38 -0.717765 9 H s 19 0.569272 3 H s + 9 -0.520411 1 C pz 48 0.515241 10 C pz + 49 0.488863 11 H s 44 -0.435189 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088874D+00 + MO Center= -3.4D-01, -2.8D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.844108 5 H s 24 -0.649655 5 H s + 51 -0.621344 12 H s 32 -0.602278 6 C py + 46 0.498355 10 C px 31 -0.495032 6 C px + 17 -0.461038 2 C py 49 0.423352 11 H s + 16 -0.416291 2 C px 21 -0.402148 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114411D+00 + MO Center= 3.1D-01, -9.0D-02, 9.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.954845 5 H s 52 0.853131 12 H s + 51 -0.797687 12 H s 23 -0.683775 5 H s + 35 -0.626358 7 H s 37 -0.593733 8 H s + 31 0.576584 6 C px 30 0.484546 6 C s + 6 -0.455815 1 C s 27 -0.385410 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148136D+00 + MO Center= -4.3D-01, 4.5D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.935410 10 C py 52 -0.917820 12 H s + 24 0.690859 5 H s 8 0.668079 1 C py + 46 0.606483 10 C px 6 -0.585329 1 C s + 50 -0.578743 11 H s 49 0.519667 11 H s + 38 0.517045 9 H s 39 -0.474950 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164842D+00 + MO Center= 1.2D-01, -2.6D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.697493 2 C px 30 -1.635642 6 C s + 31 1.416784 6 C px 17 -1.361968 2 C py + 18 1.226438 2 C pz 45 0.784555 10 C s + 35 -0.740333 7 H s 8 0.689546 1 C py + 37 -0.678867 8 H s 15 0.674891 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427235D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.315654 6 C s 26 -1.257263 6 C s + 11 -0.927170 2 C s 15 0.887936 2 C s + 16 -0.831421 2 C px 37 -0.624107 8 H s + 35 -0.596992 7 H s 45 0.548057 10 C s + 2 -0.544478 1 C s 41 -0.537395 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515226D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.084294 2 C py 32 -2.256934 6 C py + 16 2.228997 2 C px 45 -1.554708 10 C s + 31 -1.420142 6 C px 18 -1.339422 2 C pz + 6 1.303966 1 C s 33 1.024769 6 C pz + 7 0.830761 1 C px 35 -0.811005 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749495D+00 + MO Center= 4.4D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.671159 6 C s 6 -2.120481 1 C s + 16 -1.822852 2 C px 45 -1.781763 10 C s + 15 -1.709153 2 C s 26 -1.294180 6 C s + 41 0.969036 10 C s 2 0.959599 1 C s + 31 -0.850999 6 C px 32 0.700780 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907345D+00 + MO Center= 1.0D-01, -3.2D-02, 3.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.038077 2 C s 45 -2.871317 10 C s + 6 -2.404902 1 C s 30 -2.292937 6 C s + 11 -1.643089 2 C s 41 1.016099 10 C s + 2 0.842475 1 C s 31 0.613123 6 C px + 7 -0.571302 1 C px 47 0.522278 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040268D+00 + MO Center= -5.7D-01, 1.0D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.196729 1 C s 45 -3.895102 10 C s + 17 2.178024 2 C py 16 1.629817 2 C px + 2 -1.542199 1 C s 41 1.451276 10 C s + 18 -0.905447 2 C pz 32 -0.823268 6 C py + 7 0.777443 1 C px 47 0.740508 10 C py + + + center of mass + -------------- + x = 0.16345788 y = -0.23575051 z = 0.10787190 + + moments of inertia (a.u.) + ------------------ + 211.031870426770 -22.799394349071 -22.401394093172 + -22.799394349071 249.717687043829 76.095330333051 + -22.401394093172 76.095330333051 340.848582394694 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158147 -2.131719 -2.131719 4.105291 + 1 0 1 0 0.046426 3.569713 3.569713 -7.092999 + 1 0 0 1 -0.121595 -1.386464 -1.386464 2.651334 + + 2 2 0 0 -19.101217 -71.385106 -71.385106 123.668995 + 2 1 1 0 0.320511 -7.022799 -7.022799 14.366110 + 2 1 0 1 0.083916 -6.807999 -6.807999 13.699913 + 2 0 2 0 -19.410465 -60.322172 -60.322172 101.233879 + 2 0 1 1 -0.655704 23.915632 23.915632 -48.486967 + 2 0 0 2 -20.484274 -31.178224 -31.178224 41.872174 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.258370 -1.551339 0.368289 -0.000102 0.000713 -0.001126 + 2 C 0.307567 -0.286443 0.267118 -0.000644 0.001025 0.000421 + 3 H -2.876980 -2.073387 -1.547515 -0.000914 -0.000367 -0.000641 + 4 H -3.692919 -0.264354 1.133711 -0.000377 0.000063 -0.001150 + 5 H -2.200448 -3.261980 1.520713 0.000873 0.001159 -0.000990 + 6 C 2.420083 -1.314181 1.166230 -0.000263 0.000361 -0.002854 + 7 H 2.420637 -3.103625 2.156691 -0.000885 0.002119 -0.000866 + 8 H 4.222574 -0.367182 0.912703 -0.000835 0.001205 -0.002249 + 9 H 0.003671 1.558618 -3.190320 0.003078 -0.009172 0.004373 + 10 C 0.375069 2.132605 -1.234617 -0.000304 0.000516 0.001886 + 11 H -1.060768 3.481776 -0.584948 0.000950 0.001495 0.003200 + 12 H 2.223425 3.053279 -1.151821 -0.000578 0.000885 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -156.37128054122786 + neb: running bead 4 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 131.9 + Time prior to 1st pass: 131.9 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3723006529 -2.76D+02 7.56D-06 7.28D-08 132.0 + d= 0,ls=0.0,diis 2 -156.3723006493 3.62D-09 4.31D-06 1.01D-07 132.0 + + + Total DFT energy = -156.372300649307 + One electron energy = -444.935513858265 + Coulomb energy = 193.736377824782 + Exchange-Corr. energy = -24.594030422201 + Nuclear repulsion energy = 119.420865806378 + + Numeric. integr. density = 31.999998887957 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.012929D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985505 2 C s 11 0.110031 2 C s + 15 -0.095179 2 C s 30 0.033051 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011323D+01 + MO Center= -1.1D+00, -7.6D-01, 1.7D-01, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.969735 1 C s 40 -0.179725 10 C s + 2 0.111108 1 C s 6 -0.094613 1 C s + 45 0.025305 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011178D+01 + MO Center= 1.5D-01, 1.1D+00, -6.3D-01, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.969506 10 C s 1 0.178533 1 C s + 41 0.110232 10 C s 45 -0.091127 10 C s + + Vector 4 Occ=2.000000D+00 E=-1.010092D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985109 6 C s 26 0.106467 6 C s + 30 -0.081020 6 C s 15 0.025236 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.039153D-01 + MO Center= 1.2D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333394 2 C s 45 0.241116 10 C s + 6 0.237902 1 C s 30 0.197178 6 C s + 11 0.171449 2 C s 10 -0.162099 2 C s + 26 0.112899 6 C s 25 -0.102225 6 C s + 40 -0.101094 10 C s 41 0.100498 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.903799D-01 + MO Center= -5.3D-01, -1.2D-02, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.493705 1 C s 45 -0.426090 10 C s + 1 -0.161773 1 C s 2 0.153019 1 C s + 40 0.139322 10 C s 41 -0.131217 10 C s + 13 -0.100975 2 C py 23 0.098153 5 H s + 12 -0.095175 2 C px 19 0.091790 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787146D-01 + MO Center= 4.7D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415501 6 C s 45 -0.340897 10 C s + 6 -0.236075 1 C s 26 0.172383 6 C s + 25 -0.163618 6 C s 12 0.154036 2 C px + 40 0.111131 10 C s 41 -0.106468 10 C s + 34 0.095890 7 H s 36 0.093267 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.202035D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.465593 2 C s 30 -0.282669 6 C s + 6 -0.187721 1 C s 45 -0.187539 10 C s + 27 -0.179076 6 C px 3 0.142094 1 C px + 43 -0.140116 10 C py 11 0.138528 2 C s + 10 -0.134468 2 C s 34 -0.127087 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514563D-01 + MO Center= 4.5D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.225638 6 C py 3 -0.173405 1 C px + 34 -0.154849 7 H s 13 0.149975 2 C py + 32 0.144746 6 C py 12 0.134640 2 C px + 36 0.133718 8 H s 42 0.130011 10 C px + 35 -0.124082 7 H s 27 0.121139 6 C px + + Vector 10 Occ=2.000000D+00 E=-4.439803D-01 + MO Center= 1.4D-01, -1.9D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197359 1 C py 27 0.196692 6 C px + 12 -0.176888 2 C px 42 -0.176904 10 C px + 23 -0.155371 5 H s 51 -0.144988 12 H s + 8 0.141446 1 C py 46 -0.130199 10 C px + 43 -0.127574 10 C py 30 0.126391 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.312658D-01 + MO Center= -5.3D-01, 2.1D-01, -3.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.214275 10 C pz 5 0.199485 1 C pz + 48 0.157663 10 C pz 38 -0.151688 9 H s + 9 0.146143 1 C pz 39 -0.138342 9 H s + 19 -0.136325 3 H s 4 0.132778 1 C py + 43 0.133430 10 C py 14 0.131541 2 C pz + + Vector 12 Occ=2.000000D+00 E=-3.849339D-01 + MO Center= -7.4D-01, 1.7D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.252988 1 C pz 44 -0.219529 10 C pz + 9 0.202360 1 C pz 19 -0.176371 3 H s + 48 -0.174659 10 C pz 38 0.168928 9 H s + 20 -0.160925 3 H s 43 -0.155659 10 C py + 21 0.150961 4 H s 39 0.151452 9 H s + + Vector 13 Occ=2.000000D+00 E=-3.693133D-01 + MO Center= -1.3D-01, -2.9D-01, 1.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.209825 10 C px 4 0.208336 1 C py + 23 -0.187546 5 H s 24 -0.177291 5 H s + 8 0.166311 1 C py 46 0.162869 10 C px + 51 0.149770 12 H s 27 -0.148918 6 C px + 52 0.141156 12 H s 5 -0.138100 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.644848D-01 + MO Center= 7.7D-02, 2.5D-01, -1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.233250 2 C px 42 -0.223500 10 C px + 3 -0.191216 1 C px 27 -0.188865 6 C px + 46 -0.188433 10 C px 7 -0.146984 1 C px + 16 0.145958 2 C px 51 -0.140835 12 H s + 50 0.138130 11 H s 52 -0.135136 12 H s + + Vector 15 Occ=2.000000D+00 E=-3.339109D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.233928 2 C py 43 -0.214141 10 C py + 3 -0.194971 1 C px 47 -0.166275 10 C py + 17 0.161091 2 C py 4 -0.157675 1 C py + 35 0.156014 7 H s 37 -0.151547 8 H s + 7 -0.149521 1 C px 12 0.148735 2 C px + + Vector 16 Occ=2.000000D+00 E=-2.412501D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332590 6 C pz 29 0.306137 6 C pz + 18 0.274319 2 C pz 14 0.265346 2 C pz + 32 0.177710 6 C py 28 0.166201 6 C py + 13 0.151315 2 C py 17 0.147611 2 C py + 39 0.130688 9 H s 20 0.128523 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.568742D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.556392 6 C pz 18 0.522367 2 C pz + 14 0.322130 2 C pz 17 0.309115 2 C py + 20 0.308473 3 H s 32 -0.305193 6 C py + 39 0.302316 9 H s 29 -0.294975 6 C pz + 22 -0.222062 4 H s 50 -0.206400 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.197210D-01 + MO Center= -2.1D-01, 5.2D-02, -1.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.255218 1 C s 45 1.223545 10 C s + 52 -0.683744 12 H s 24 -0.664087 5 H s + 22 -0.659075 4 H s 30 0.648252 6 C s + 50 -0.640058 11 H s 20 -0.627741 3 H s + 39 -0.615846 9 H s 37 -0.545147 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581780D-01 + MO Center= -1.1D-01, 2.3D-01, -1.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.862493 12 H s 46 0.806948 10 C px + 24 -0.732936 5 H s 50 0.704998 11 H s + 22 0.674383 4 H s 39 0.630395 9 H s + 37 -0.580212 8 H s 20 0.530114 3 H s + 8 -0.488699 1 C py 7 0.447532 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.672262D-01 + MO Center= 4.7D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.051053 7 H s 37 -0.859921 8 H s + 32 0.676974 6 C py 24 0.626247 5 H s + 8 0.557887 1 C py 6 0.524619 1 C s + 45 -0.518155 10 C s 22 -0.441135 4 H s + 50 0.415362 11 H s 52 -0.393959 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.836649D-01 + MO Center= -6.2D-01, 4.2D-02, -3.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.712507 1 C s 45 -1.562466 10 C s + 24 -0.885689 5 H s 20 -0.827096 3 H s + 39 0.795313 9 H s 52 0.724794 12 H s + 50 0.710343 11 H s 22 -0.696743 4 H s + 37 0.284797 8 H s 7 -0.281467 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.899292D-01 + MO Center= 4.7D-01, -2.5D-01, -4.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.368300 6 C s 37 -0.865897 8 H s + 35 -0.820237 7 H s 39 0.806656 9 H s + 45 -0.809699 10 C s 52 0.575441 12 H s + 20 0.559777 3 H s 22 -0.542721 4 H s + 24 0.516321 5 H s 6 -0.472489 1 C s + + Vector 23 Occ=0.000000D+00 E= 2.004463D-01 + MO Center= -3.3D-01, -3.0D-01, 1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.178827 6 C s 20 -0.907883 3 H s + 22 0.884899 4 H s 9 -0.870728 1 C pz + 35 -0.745649 7 H s 50 0.616160 11 H s + 37 -0.587304 8 H s 45 -0.544157 10 C s + 48 -0.508377 10 C pz 24 0.462785 5 H s + + Vector 24 Occ=0.000000D+00 E= 2.055024D-01 + MO Center= -6.8D-01, 5.3D-01, -5.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.104170 11 H s 39 1.077161 9 H s + 20 -0.894725 3 H s 48 0.845861 10 C pz + 22 0.807252 4 H s 9 -0.693009 1 C pz + 47 0.599459 10 C py 8 -0.361149 1 C py + 30 -0.286635 6 C s 52 -0.254799 12 H s + + Vector 25 Occ=0.000000D+00 E= 2.350297D-01 + MO Center= 2.4D-01, -6.4D-02, 1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.071466 12 H s 24 1.013385 5 H s + 46 0.855408 10 C px 37 0.746820 8 H s + 35 -0.724003 7 H s 8 0.658800 1 C py + 22 -0.619196 4 H s 50 0.547430 11 H s + 32 -0.469659 6 C py 7 -0.451368 1 C px + + Vector 26 Occ=0.000000D+00 E= 2.508990D-01 + MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.853392 2 C s 6 -1.136671 1 C s + 45 -1.041743 10 C s 7 -0.971451 1 C px + 47 0.921862 10 C py 30 -0.712017 6 C s + 16 -0.601591 2 C px 8 -0.545076 1 C py + 48 -0.468230 10 C pz 18 -0.353694 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.453346D-01 + MO Center= 2.7D-01, -1.7D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.795772 2 C py 7 1.291936 1 C px + 16 1.286948 2 C px 32 -1.166196 6 C py + 37 1.131889 8 H s 45 -1.131787 10 C s + 47 1.121633 10 C py 6 1.115469 1 C s + 35 -1.084772 7 H s 18 -0.790709 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.337996D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.882237 6 C s 16 -2.593847 2 C px + 31 -2.405144 6 C px 15 -2.322294 2 C s + 17 1.217721 2 C py 32 1.192999 6 C py + 18 -1.181162 2 C pz 33 -1.041879 6 C pz + 8 -0.855010 1 C py 46 0.812639 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.496275D-01 + MO Center= -3.8D-01, 7.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.597436 10 C px 8 0.560164 1 C py + 42 0.458620 10 C px 4 -0.442111 1 C py + 9 -0.377431 1 C pz 23 0.370558 5 H s + 51 0.353324 12 H s 27 -0.315030 6 C px + 47 -0.296383 10 C py 5 0.273782 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.906581D-01 + MO Center= -2.6D-01, -4.4D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.034512 1 C px 3 -0.671542 1 C px + 32 -0.607648 6 C py 16 0.526826 2 C px + 46 -0.454289 10 C px 31 -0.409392 6 C px + 47 0.405335 10 C py 48 -0.370314 10 C pz + 6 0.312967 1 C s 34 -0.304795 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.008909D-01 + MO Center= 3.4D-01, -8.7D-02, 3.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.757659 10 C py 29 -0.584903 6 C pz + 9 0.564326 1 C pz 33 0.502967 6 C pz + 43 -0.429559 10 C py 16 -0.405418 2 C px + 14 -0.394312 2 C pz 17 0.335475 2 C py + 15 0.277540 2 C s 49 -0.272675 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.133952D-01 + MO Center= 1.4D-01, 2.0D-01, -3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.722013 10 C py 16 0.707813 2 C px + 48 0.681623 10 C pz 15 -0.646728 2 C s + 8 0.607683 1 C py 7 0.516127 1 C px + 43 0.496261 10 C py 44 -0.466131 10 C pz + 18 0.438710 2 C pz 30 -0.431529 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.678640D-01 + MO Center= -3.7D-01, 1.2D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.895949 10 C pz 9 0.839915 1 C pz + 8 0.565203 1 C py 44 0.547866 10 C pz + 47 -0.511803 10 C py 5 -0.496724 1 C pz + 19 0.345765 3 H s 38 -0.344499 9 H s + 4 -0.338028 1 C py 21 -0.303898 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.120587D-01 + MO Center= 6.8D-01, -3.4D-01, 3.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.792117 6 C pz 29 -0.698629 6 C pz + 32 0.499710 6 C py 28 -0.444923 6 C py + 17 -0.417523 2 C py 16 0.363304 2 C px + 14 0.346828 2 C pz 48 -0.339477 10 C pz + 18 -0.289123 2 C pz 30 -0.285367 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.411371D-01 + MO Center= 1.8D-01, -1.7D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.985231 2 C py 47 0.755421 10 C py + 13 -0.647440 2 C py 16 0.629749 2 C px + 7 0.581645 1 C px 48 -0.510419 10 C pz + 8 0.480344 1 C py 34 0.455843 7 H s + 23 0.365766 5 H s 18 -0.355784 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.506966D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.662561 8 H s 31 -0.603259 6 C px + 7 -0.596528 1 C px 12 0.532376 2 C px + 34 0.511455 7 H s 30 -0.508318 6 C s + 27 0.454876 6 C px 46 -0.361287 10 C px + 16 -0.341435 2 C px 17 -0.324928 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.921892D-01 + MO Center= -6.6D-02, -6.8D-02, 7.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.483244 2 C pz 16 1.330378 2 C px + 30 -1.151875 6 C s 9 -1.055408 1 C pz + 46 -0.805367 10 C px 45 0.721096 10 C s + 6 0.689441 1 C s 48 -0.634884 10 C pz + 14 -0.556067 2 C pz 24 0.495752 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.351876D-01 + MO Center= -1.6D-01, -7.2D-03, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.178947 2 C px 8 1.147726 1 C py + 17 -1.019648 2 C py 48 0.954743 10 C pz + 46 -0.883968 10 C px 30 -0.846975 6 C s + 9 0.757302 1 C pz 22 -0.706573 4 H s + 50 -0.708879 11 H s 47 0.700331 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.736428D-01 + MO Center= -5.7D-01, 1.3D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962716 2 C px 30 -0.794520 6 C s + 18 0.590674 2 C pz 19 0.504550 3 H s + 38 0.497705 9 H s 8 0.485845 1 C py + 21 0.480849 4 H s 17 -0.471620 2 C py + 46 -0.473696 10 C px 49 0.472509 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.944900D-01 + MO Center= 1.4D-01, -7.3D-02, -8.2D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.338765 10 C px 17 -1.042887 2 C py + 8 0.860571 1 C py 16 -0.821511 2 C px + 52 -0.817755 12 H s 9 -0.770885 1 C pz + 24 0.759822 5 H s 6 -0.733117 1 C s + 35 0.698989 7 H s 37 -0.701371 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042338D+00 + MO Center= -5.8D-01, 1.1D-01, -3.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.761554 3 H s 18 0.693334 2 C pz + 39 0.613458 9 H s 19 -0.597906 3 H s + 50 -0.595339 11 H s 38 -0.545281 9 H s + 49 0.510961 11 H s 21 0.502736 4 H s + 22 -0.475804 4 H s 37 -0.437108 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.053873D+00 + MO Center= 7.3D-01, -4.8D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.411458 6 C py 35 1.264407 7 H s + 37 -1.216263 8 H s 31 0.850621 6 C px + 46 -0.776283 10 C px 22 0.700204 4 H s + 28 -0.702928 6 C py 8 -0.583658 1 C py + 33 -0.552231 6 C pz 52 0.543134 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079184D+00 + MO Center= -7.9D-01, 2.9D-01, -7.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.066468 9 H s 20 1.004001 3 H s + 50 0.848444 11 H s 22 -0.806520 4 H s + 38 0.681781 9 H s 19 -0.607569 3 H s + 9 0.554370 1 C pz 48 -0.523157 10 C pz + 49 -0.494961 11 H s 21 0.464191 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088731D+00 + MO Center= -2.6D-01, -2.6D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.841020 5 H s 24 -0.651260 5 H s + 51 -0.651229 12 H s 32 -0.620677 6 C py + 31 -0.503839 6 C px 46 0.478668 10 C px + 17 -0.464004 2 C py 52 0.418058 12 H s + 7 -0.414254 1 C px 16 -0.415513 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.112682D+00 + MO Center= 3.9D-01, -6.1D-02, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.915503 5 H s 52 0.908619 12 H s + 51 -0.810278 12 H s 23 -0.675745 5 H s + 31 0.643009 6 C px 37 -0.642799 8 H s + 35 -0.621203 7 H s 30 0.432068 6 C s + 6 -0.416761 1 C s 27 -0.407043 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147826D+00 + MO Center= -5.9D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884799 12 H s 47 0.856382 10 C py + 8 0.752826 1 C py 24 0.727235 5 H s + 46 0.608307 10 C px 50 -0.556411 11 H s + 6 -0.549575 1 C s 45 0.550677 10 C s + 49 0.511575 11 H s 21 -0.486309 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.166600D+00 + MO Center= 1.7D-01, -2.1D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.725600 2 C px 30 -1.655863 6 C s + 31 1.400281 6 C px 17 -1.376852 2 C py + 18 1.269254 2 C pz 35 -0.721787 7 H s + 45 0.721522 10 C s 15 0.701607 2 C s + 37 -0.696888 8 H s 32 -0.672490 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425774D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.303509 6 C s 26 -1.253688 6 C s + 11 -0.928223 2 C s 15 0.896218 2 C s + 16 -0.819086 2 C px 37 -0.622625 8 H s + 35 -0.595030 7 H s 2 -0.540632 1 C s + 41 -0.541890 10 C s 45 0.542438 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511437D+00 + MO Center= 6.4D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082402 2 C py 32 -2.236169 6 C py + 16 2.210260 2 C px 45 -1.499785 10 C s + 31 -1.398922 6 C px 18 -1.331076 2 C pz + 6 1.316023 1 C s 33 0.999966 6 C pz + 7 0.837652 1 C px 35 -0.792267 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745717D+00 + MO Center= 4.5D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.696401 6 C s 6 -2.043468 1 C s + 45 -1.811109 10 C s 16 -1.791067 2 C px + 15 -1.754798 2 C s 26 -1.301489 6 C s + 41 0.968161 10 C s 2 0.938671 1 C s + 31 -0.869772 6 C px 11 0.705626 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909063D+00 + MO Center= 6.8D-02, -5.2D-02, 3.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.973825 2 C s 45 -2.810560 10 C s + 6 -2.521247 1 C s 30 -2.218705 6 C s + 11 -1.633637 2 C s 41 0.995499 10 C s + 2 0.889885 1 C s 7 -0.586400 1 C px + 31 0.580354 6 C px 26 0.489804 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036065D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.144171 1 C s 45 -3.920760 10 C s + 17 2.168241 2 C py 16 1.613734 2 C px + 2 -1.530884 1 C s 41 1.458829 10 C s + 18 -0.924141 2 C pz 32 -0.843435 6 C py + 7 0.763199 1 C px 47 0.716992 10 C py + + + center of mass + -------------- + x = 0.16328084 y = -0.23445024 z = 0.10468912 + + moments of inertia (a.u.) + ------------------ + 213.207561876377 -22.448607701219 -22.923972067565 + -22.448607701219 250.713269111741 77.454424102500 + -22.923972067565 77.454424102500 341.657710671203 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156223 -2.126448 -2.126448 4.096672 + 1 0 1 0 0.050039 3.531834 3.531834 -7.013629 + 1 0 0 1 -0.125443 -1.333500 -1.333500 2.541556 + + 2 2 0 0 -19.090508 -71.346164 -71.346164 123.601821 + 2 1 1 0 0.276553 -6.905665 -6.905665 14.087883 + 2 1 0 1 0.113146 -6.965085 -6.965085 14.043316 + 2 0 2 0 -19.378755 -60.660502 -60.660502 101.942249 + 2 0 1 1 -0.734647 24.332048 24.332048 -49.398743 + 2 0 0 2 -20.467838 -31.532823 -31.532823 42.597808 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.256802 -1.551737 0.369750 -0.000087 0.000556 -0.000148 + 2 C 0.310816 -0.291284 0.254779 -0.000618 0.000533 0.001029 + 3 H -2.863030 -2.056795 -1.551442 0.000542 0.000474 -0.000133 + 4 H -3.690340 -0.263550 1.137026 -0.000736 -0.000038 -0.000928 + 5 H -2.213026 -3.269092 1.515678 0.000140 0.000556 -0.000558 + 6 C 2.417271 -1.317089 1.181392 -0.000418 0.000162 -0.000594 + 7 H 2.434412 -3.120389 2.155417 0.000889 0.000212 -0.000817 + 8 H 4.225991 -0.380766 0.935726 -0.000775 0.000408 -0.001696 + 9 H -0.015141 1.657393 -3.229245 0.001422 -0.004156 0.002232 + 10 C 0.372856 2.139560 -1.250291 -0.000251 -0.000054 0.001198 + 11 H -1.067702 3.484832 -0.606263 0.000555 0.001035 0.000371 + 12 H 2.220656 3.058033 -1.149130 -0.000663 0.000312 0.000043 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -156.37230064930662 + neb: running bead 5 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 132.3 + Time prior to 1st pass: 132.3 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3726581156 -2.76D+02 1.60D-06 1.57D-09 132.3 + d= 0,ls=0.0,diis 2 -156.3726581151 4.81D-10 9.87D-07 5.27D-09 132.4 + + + Total DFT energy = -156.372658115080 + One electron energy = -444.651608055554 + Coulomb energy = 193.591861960466 + Exchange-Corr. energy = -24.590108252123 + Nuclear repulsion energy = 119.277196232130 + + Numeric. integr. density = 31.999994758471 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013005D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985530 2 C s 11 0.109969 2 C s + 15 -0.094840 2 C s 30 0.032898 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011312D+01 + MO Center= -1.1D+00, -6.3D-01, 1.1D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.935544 1 C s 40 -0.312637 10 C s + 2 0.107502 1 C s 6 -0.092298 1 C s + 41 -0.037836 10 C s 45 0.037483 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011227D+01 + MO Center= 5.6D-02, 9.4D-01, -5.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.935148 10 C s 1 0.311510 1 C s + 41 0.105951 10 C s 45 -0.086569 10 C s + 2 0.033399 1 C s + + Vector 4 Occ=2.000000D+00 E=-1.010162D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985092 6 C s 26 0.106429 6 C s + 30 -0.080849 6 C s 15 0.025122 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.030704D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333461 2 C s 6 0.240281 1 C s + 45 0.239247 10 C s 30 0.198023 6 C s + 11 0.171512 2 C s 10 -0.161976 2 C s + 26 0.113089 6 C s 25 -0.102420 6 C s + 40 -0.100287 10 C s 1 -0.099523 1 C s + + Vector 6 Occ=2.000000D+00 E=-6.901263D-01 + MO Center= -5.2D-01, 2.1D-02, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.487543 1 C s 45 -0.433085 10 C s + 1 -0.159834 1 C s 2 0.151199 1 C s + 40 0.141750 10 C s 41 -0.133655 10 C s + 13 -0.101690 2 C py 23 0.097014 5 H s + 12 -0.092513 2 C px 19 0.090695 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787188D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.415811 6 C s 45 -0.334033 10 C s + 6 -0.245546 1 C s 26 0.172439 6 C s + 25 -0.163569 6 C s 12 0.155194 2 C px + 40 0.108982 10 C s 41 -0.104499 10 C s + 34 0.095395 7 H s 36 0.093689 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207150D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464090 2 C s 30 -0.283064 6 C s + 6 -0.188384 1 C s 45 -0.184572 10 C s + 27 -0.178897 6 C px 3 0.140840 1 C px + 43 -0.139451 10 C py 11 0.138686 2 C s + 10 -0.134476 2 C s 34 -0.128004 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513184D-01 + MO Center= 4.5D-01, -2.8D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.222796 6 C py 3 -0.174728 1 C px + 13 0.153762 2 C py 34 -0.151726 7 H s + 32 0.143638 6 C py 36 0.135092 8 H s + 12 0.131013 2 C px 42 0.129883 10 C px + 27 0.125535 6 C px 35 -0.121839 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.439134D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198302 1 C py 27 0.194872 6 C px + 12 -0.179664 2 C px 42 -0.178026 10 C px + 23 -0.156021 5 H s 51 -0.144343 12 H s + 8 0.142223 1 C py 46 -0.130958 10 C px + 30 0.123808 6 C s 43 -0.124202 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.300643D-01 + MO Center= -5.6D-01, 1.8D-01, -3.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.208256 1 C pz 44 0.209129 10 C pz + 48 0.154605 10 C pz 9 0.152823 1 C pz + 38 -0.144864 9 H s 19 -0.141267 3 H s + 14 0.133457 2 C pz 39 -0.133215 9 H s + 4 0.131771 1 C py 21 0.132027 4 H s + + Vector 12 Occ=2.000000D+00 E=-3.840994D-01 + MO Center= -7.2D-01, 2.3D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.243914 1 C pz 44 -0.229563 10 C pz + 9 0.195156 1 C pz 48 -0.182733 10 C pz + 38 0.173240 9 H s 19 -0.169707 3 H s + 39 0.157537 9 H s 20 -0.154129 3 H s + 43 -0.154280 10 C py 21 0.152427 4 H s + + Vector 13 Occ=2.000000D+00 E=-3.692940D-01 + MO Center= 2.8D-02, -8.2D-02, 6.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244545 10 C px 4 0.199136 1 C py + 46 0.192194 10 C px 23 -0.173129 5 H s + 51 0.171979 12 H s 24 -0.163923 5 H s + 52 0.162032 12 H s 8 0.156926 1 C py + 28 -0.151654 6 C py 5 -0.124847 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.653306D-01 + MO Center= -7.1D-02, 1.6D-02, -2.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.231669 2 C px 27 -0.207251 6 C px + 3 -0.202871 1 C px 42 -0.184187 10 C px + 46 -0.157419 10 C px 7 -0.156159 1 C px + 16 0.145408 2 C px 50 0.124698 11 H s + 22 0.114868 4 H s 31 -0.114175 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.338913D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.228563 2 C py 43 -0.214518 10 C py + 3 -0.200294 1 C px 47 -0.167305 10 C py + 17 0.157346 2 C py 4 -0.155380 1 C py + 12 0.155181 2 C px 7 -0.153659 1 C px + 35 0.153760 7 H s 37 -0.153708 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.414038D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331919 6 C pz 29 0.305575 6 C pz + 18 0.271255 2 C pz 14 0.263210 2 C pz + 32 0.177982 6 C py 28 0.165789 6 C py + 13 0.155304 2 C py 17 0.151477 2 C py + 39 0.129513 9 H s 20 0.128333 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.523831D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.555914 6 C pz 18 0.519500 2 C pz + 14 0.320465 2 C pz 17 0.312339 2 C py + 32 -0.303743 6 C py 39 0.299340 9 H s + 20 0.294649 3 H s 29 -0.295799 6 C pz + 22 -0.229752 4 H s 50 -0.215057 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199563D-01 + MO Center= -2.1D-01, 5.1D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253325 1 C s 45 1.227082 10 C s + 52 -0.692289 12 H s 24 -0.668864 5 H s + 22 -0.652816 4 H s 30 0.652245 6 C s + 50 -0.638827 11 H s 20 -0.627315 3 H s + 39 -0.610942 9 H s 37 -0.545192 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.584549D-01 + MO Center= -1.1D-01, 2.5D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.858954 12 H s 46 0.813839 10 C px + 24 -0.721284 5 H s 50 0.711381 11 H s + 22 0.671429 4 H s 39 0.639015 9 H s + 37 -0.588460 8 H s 20 0.544714 3 H s + 8 -0.486730 1 C py 7 0.450272 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.666164D-01 + MO Center= 4.6D-01, -5.8D-01, 4.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.052249 7 H s 37 -0.846273 8 H s + 32 0.674104 6 C py 24 0.607875 5 H s + 6 0.560589 1 C s 45 -0.557804 10 C s + 8 0.545868 1 C py 22 -0.452342 4 H s + 20 -0.427086 3 H s 50 0.395531 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.835665D-01 + MO Center= -6.0D-01, 3.9D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.690003 1 C s 45 -1.561618 10 C s + 24 -0.906143 5 H s 20 -0.810075 3 H s + 39 0.791402 9 H s 52 0.739941 12 H s + 50 0.701252 11 H s 22 -0.680923 4 H s + 37 0.300632 8 H s 7 -0.286864 1 C px + + Vector 22 Occ=0.000000D+00 E= 1.904876D-01 + MO Center= 5.5D-01, -3.1D-01, 1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.441778 6 C s 37 -0.887844 8 H s + 35 -0.870813 7 H s 45 -0.828191 10 C s + 39 0.761352 9 H s 52 0.597748 12 H s + 24 0.543298 5 H s 20 0.525946 3 H s + 6 -0.506969 1 C s 22 -0.506718 4 H s + + Vector 23 Occ=0.000000D+00 E= 2.000438D-01 + MO Center= -4.2D-01, -2.6D-01, 1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.099423 6 C s 20 -0.936417 3 H s + 22 0.897786 4 H s 9 -0.890681 1 C pz + 35 -0.699603 7 H s 50 0.654584 11 H s + 37 -0.543057 8 H s 48 -0.537538 10 C pz + 39 -0.492716 9 H s 45 -0.493666 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.046833D-01 + MO Center= -7.0D-01, 5.6D-01, -5.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.111181 11 H s 39 1.069909 9 H s + 20 -0.874121 3 H s 48 0.843634 10 C pz + 22 0.834180 4 H s 9 -0.681283 1 C pz + 47 0.597776 10 C py 8 -0.388915 1 C py + 30 -0.265169 6 C s 35 0.224458 7 H s + + Vector 25 Occ=0.000000D+00 E= 2.349884D-01 + MO Center= 2.6D-01, -4.7D-02, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.088237 12 H s 24 1.004264 5 H s + 46 0.871593 10 C px 37 0.767942 8 H s + 35 -0.695838 7 H s 8 0.637653 1 C py + 22 -0.606459 4 H s 50 0.536385 11 H s + 7 -0.474564 1 C px 32 -0.470301 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.495205D-01 + MO Center= -2.5D-01, -7.2D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.845741 2 C s 6 -1.141989 1 C s + 45 -1.034650 10 C s 7 -0.951515 1 C px + 47 0.908680 10 C py 30 -0.695921 6 C s + 16 -0.601743 2 C px 8 -0.563094 1 C py + 48 -0.505904 10 C pz 18 -0.341620 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449488D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.795355 2 C py 7 1.295650 1 C px + 16 1.267076 2 C px 32 -1.151683 6 C py + 37 1.124662 8 H s 6 1.115365 1 C s + 45 -1.108647 10 C s 47 1.113199 10 C py + 35 -1.082867 7 H s 18 -0.796774 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.344692D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.866839 6 C s 16 -2.588291 2 C px + 31 -2.396281 6 C px 15 -2.322332 2 C s + 17 1.200827 2 C py 18 -1.194058 2 C pz + 32 1.189818 6 C py 33 -1.071659 6 C pz + 8 -0.853212 1 C py 46 0.810913 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.493412D-01 + MO Center= -3.7D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.605741 10 C px 8 0.561699 1 C py + 42 0.461623 10 C px 4 -0.441087 1 C py + 9 -0.377106 1 C pz 23 0.370890 5 H s + 51 0.353709 12 H s 27 -0.314978 6 C px + 47 -0.278860 10 C py 5 0.273402 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910295D-01 + MO Center= -2.0D-01, -3.6D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.001738 1 C px 3 -0.648080 1 C px + 32 -0.613791 6 C py 47 0.486553 10 C py + 16 0.468355 2 C px 46 -0.449286 10 C px + 31 -0.408531 6 C px 48 -0.375230 10 C pz + 43 -0.325680 10 C py 34 -0.311108 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.005656D-01 + MO Center= 3.1D-01, -1.5D-01, 6.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.687144 10 C py 29 -0.578572 6 C pz + 9 0.558123 1 C pz 33 0.484255 6 C pz + 14 -0.406235 2 C pz 16 -0.408091 2 C px + 43 -0.393539 10 C py 7 -0.317049 1 C px + 17 0.289978 2 C py 13 -0.275236 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.117395D-01 + MO Center= 1.1D-01, 2.0D-01, -5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.750765 10 C py 16 -0.731605 2 C px + 48 -0.681108 10 C pz 15 0.675967 2 C s + 8 -0.607726 1 C py 7 -0.542560 1 C px + 43 -0.504137 10 C py 44 0.456757 10 C pz + 18 -0.453838 2 C pz 30 0.443707 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.677037D-01 + MO Center= -3.9D-01, 1.0D-01, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.883616 10 C pz 9 0.866510 1 C pz + 8 0.555522 1 C py 44 0.533607 10 C pz + 5 -0.507476 1 C pz 47 -0.492471 10 C py + 19 0.342112 3 H s 38 -0.343541 9 H s + 4 -0.337258 1 C py 21 -0.304093 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.115330D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.812875 6 C pz 29 -0.714964 6 C pz + 32 0.494619 6 C py 28 -0.439344 6 C py + 17 -0.372563 2 C py 14 0.361656 2 C pz + 18 -0.347921 2 C pz 16 0.313109 2 C px + 48 -0.288644 10 C pz 9 -0.261253 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403301D-01 + MO Center= 1.1D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.032032 2 C py 47 0.785053 10 C py + 13 -0.646158 2 C py 7 0.634229 1 C px + 16 0.583305 2 C px 48 -0.494991 10 C pz + 8 0.464232 1 C py 34 0.439042 7 H s + 18 -0.432515 2 C pz 23 0.380488 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.504084D-01 + MO Center= 1.1D+00, -6.2D-01, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.668729 8 H s 31 0.643421 6 C px + 7 0.565734 1 C px 34 -0.536123 7 H s + 12 -0.518068 2 C px 30 0.492276 6 C s + 27 -0.462261 6 C px 46 0.348185 10 C px + 16 0.331188 2 C px 33 0.309265 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.965287D-01 + MO Center= -7.0D-02, -4.5D-03, 2.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.458060 2 C px 18 1.411867 2 C pz + 30 -1.239466 6 C s 9 -1.026917 1 C pz + 46 -0.875868 10 C px 6 0.732351 1 C s + 45 0.718568 10 C s 48 -0.682330 10 C pz + 24 0.531926 5 H s 52 0.520684 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.343100D-01 + MO Center= -1.4D-01, -6.5D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.099630 1 C py 16 1.098369 2 C px + 17 -0.985610 2 C py 48 0.987048 10 C pz + 46 -0.843549 10 C px 9 0.819921 1 C pz + 30 -0.759424 6 C s 47 0.709588 10 C py + 18 -0.697427 2 C pz 50 -0.696703 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.729869D-01 + MO Center= -5.6D-01, 1.6D-01, -3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.964168 2 C px 30 -0.783625 6 C s + 18 0.556084 2 C pz 38 0.499562 9 H s + 19 0.495936 3 H s 21 0.482100 4 H s + 46 -0.483442 10 C px 49 0.480062 11 H s + 8 0.473694 1 C py 17 -0.465159 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942717D-01 + MO Center= 1.3D-01, -1.1D-01, 1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315407 10 C px 17 -1.047879 2 C py + 8 0.893937 1 C py 16 -0.786443 2 C px + 52 -0.790239 12 H s 24 0.770773 5 H s + 9 -0.757943 1 C pz 6 -0.716638 1 C s + 35 0.708663 7 H s 37 -0.702124 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042355D+00 + MO Center= -6.1D-01, 1.8D-01, -3.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.731533 3 H s 18 0.692742 2 C pz + 39 0.644227 9 H s 50 -0.619127 11 H s + 19 -0.584377 3 H s 38 -0.570824 9 H s + 49 0.525889 11 H s 21 0.512141 4 H s + 22 -0.502922 4 H s 33 -0.407932 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053153D+00 + MO Center= 7.9D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.430649 6 C py 35 1.285454 7 H s + 37 -1.232563 8 H s 31 0.863481 6 C px + 46 -0.770709 10 C px 28 -0.713985 6 C py + 22 0.646075 4 H s 8 -0.581653 1 C py + 33 -0.574079 6 C pz 52 0.525451 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077920D+00 + MO Center= -8.8D-01, 2.8D-01, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.033269 9 H s 20 1.022940 3 H s + 50 0.870874 11 H s 22 -0.849871 4 H s + 38 0.652643 9 H s 19 -0.625157 3 H s + 9 0.573501 1 C pz 48 -0.534607 10 C pz + 49 -0.506785 11 H s 21 0.496772 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088231D+00 + MO Center= -2.0D-01, -2.3D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.833973 5 H s 51 -0.682783 12 H s + 24 -0.650792 5 H s 32 -0.617445 6 C py + 31 -0.491739 6 C px 17 -0.473751 2 C py + 52 0.469360 12 H s 46 0.459312 10 C px + 7 -0.418161 1 C px 16 -0.414372 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111351D+00 + MO Center= 4.1D-01, -7.2D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936292 12 H s 24 0.905152 5 H s + 51 -0.808863 12 H s 23 -0.684992 5 H s + 31 0.677836 6 C px 37 -0.665588 8 H s + 35 -0.612119 7 H s 27 -0.417690 6 C px + 30 0.398806 6 C s 6 -0.387958 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147262D+00 + MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.866494 12 H s 47 0.807854 10 C py + 8 0.790143 1 C py 24 0.740835 5 H s + 46 0.620589 10 C px 45 0.585423 10 C s + 6 -0.537146 1 C s 50 -0.536407 11 H s + 21 -0.506356 4 H s 49 0.506449 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167496D+00 + MO Center= 2.0D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736247 2 C px 30 -1.660800 6 C s + 31 1.386248 6 C px 17 -1.363641 2 C py + 18 1.291537 2 C pz 15 0.715220 2 C s + 35 -0.709829 7 H s 37 -0.703950 8 H s + 45 0.692181 10 C s 6 0.687432 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.424701D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296261 6 C s 26 -1.250945 6 C s + 11 -0.929788 2 C s 15 0.901229 2 C s + 16 -0.812782 2 C px 37 -0.620141 8 H s + 35 -0.594246 7 H s 41 -0.543696 10 C s + 2 -0.538919 1 C s 45 0.535350 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509706D+00 + MO Center= 6.3D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079693 2 C py 32 -2.219419 6 C py + 16 2.195036 2 C px 45 -1.458957 10 C s + 31 -1.393204 6 C px 18 -1.334712 2 C pz + 6 1.324900 1 C s 33 0.989378 6 C pz + 7 0.846271 1 C px 35 -0.778096 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743122D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.709847 6 C s 6 -1.995372 1 C s + 45 -1.834790 10 C s 15 -1.774920 2 C s + 16 -1.764697 2 C px 26 -1.305904 6 C s + 41 0.966840 10 C s 2 0.928283 1 C s + 31 -0.885022 6 C px 11 0.711896 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910188D+00 + MO Center= 5.1D-02, -6.5D-02, 2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940920 2 C s 45 -2.771796 10 C s + 6 -2.582891 1 C s 30 -2.186126 6 C s + 11 -1.627656 2 C s 41 0.982960 10 C s + 2 0.916821 1 C s 7 -0.594864 1 C px + 31 0.567249 6 C px 52 0.494290 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034129D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.114414 1 C s 45 -3.938006 10 C s + 17 2.169595 2 C py 16 1.603886 2 C px + 2 -1.522806 1 C s 41 1.463394 10 C s + 18 -0.940800 2 C pz 32 -0.857330 6 C py + 7 0.757416 1 C px 47 0.703318 10 C py + + + center of mass + -------------- + x = 0.16143794 y = -0.23392821 z = 0.09585991 + + moments of inertia (a.u.) + ------------------ + 214.600286939501 -22.210591200660 -23.200239461208 + -22.210591200660 251.439573789547 78.415489775698 + -23.200239461208 78.415489775698 341.962358139175 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.156418 -2.092581 -2.092581 4.028745 + 1 0 1 0 0.054761 3.510878 3.510878 -6.966995 + 1 0 0 1 -0.121670 -1.201003 -1.201003 2.280336 + + 2 2 0 0 -19.089811 -71.288878 -71.288878 123.487945 + 2 1 1 0 0.255325 -6.835281 -6.835281 13.925887 + 2 1 0 1 0.138747 -7.032839 -7.032839 14.204425 + 2 0 2 0 -19.370688 -60.828159 -60.828159 102.285630 + 2 0 1 1 -0.781546 24.604351 24.604351 -49.990248 + 2 0 0 2 -20.449341 -31.795535 -31.795535 43.141729 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.256030 -1.553520 0.368038 -0.000146 0.000399 0.000340 + 2 C 0.312969 -0.297041 0.234128 -0.000554 0.000220 0.001247 + 3 H -2.875070 -2.038039 -1.552830 0.001202 0.000869 0.000071 + 4 H -3.678306 -0.265237 1.157467 -0.000829 0.000036 -0.000741 + 5 H -2.211273 -3.280243 1.501671 -0.000168 0.000182 -0.000287 + 6 C 2.415289 -1.316028 1.184106 -0.000407 0.000025 0.000659 + 7 H 2.437332 -3.122070 2.158933 0.001689 -0.000896 -0.000638 + 8 H 4.227476 -0.383591 0.947831 -0.000626 0.000112 -0.001304 + 9 H -0.069820 1.725817 -3.255214 0.000458 -0.001286 0.000871 + 10 C 0.366058 2.143061 -1.269566 -0.000266 -0.000291 0.000598 + 11 H -1.054389 3.493820 -0.593361 0.000289 0.000733 -0.000952 + 12 H 2.223077 3.043714 -1.184395 -0.000641 -0.000102 0.000136 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -156.37265811508038 + neb: running bead 6 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 132.6 + Time prior to 1st pass: 132.6 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3728556421 -2.76D+02 3.21D-06 7.21D-09 132.7 + d= 0,ls=0.0,diis 2 -156.3728556398 2.36D-09 2.07D-06 2.51D-08 132.7 + + + Total DFT energy = -156.372855639785 + One electron energy = -444.602335273056 + Coulomb energy = 193.566635202131 + Exchange-Corr. energy = -24.589417026130 + Nuclear repulsion energy = 119.252261457269 + + Numeric. integr. density = 31.999994089674 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013015D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985529 2 C s 11 0.109953 2 C s + 15 -0.094791 2 C s 30 0.032908 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011308D+01 + MO Center= -9.8D-01, -5.2D-01, 5.8D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.906503 1 C s 40 -0.389072 10 C s + 2 0.104361 1 C s 6 -0.090099 1 C s + 41 -0.046480 10 C s 45 0.044512 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011237D+01 + MO Center= -2.1D-02, 8.3D-01, -5.4D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.906015 10 C s 1 0.387980 1 C s + 41 0.102450 10 C s 45 -0.083213 10 C s + 2 0.042197 1 C s 6 -0.030160 1 C s + 10 0.025515 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010177D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985086 6 C s 26 0.106422 6 C s + 30 -0.080850 6 C s 15 0.025123 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029262D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333244 2 C s 6 0.240591 1 C s + 45 0.238993 10 C s 30 0.198362 6 C s + 11 0.171584 2 C s 10 -0.161969 2 C s + 26 0.113149 6 C s 25 -0.102490 6 C s + 1 -0.099661 1 C s 40 -0.100094 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.900900D-01 + MO Center= -5.1D-01, 3.8D-02, -1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.483917 1 C s 45 -0.437666 10 C s + 1 -0.158634 1 C s 2 0.150044 1 C s + 40 0.143282 10 C s 41 -0.135157 10 C s + 13 -0.102879 2 C py 23 0.096454 5 H s + 12 -0.090352 2 C px 19 0.089847 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787260D-01 + MO Center= 4.5D-01, -1.7D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416077 6 C s 45 -0.328252 10 C s + 6 -0.252303 1 C s 26 0.172599 6 C s + 25 -0.163687 6 C s 12 0.156218 2 C px + 40 0.107145 10 C s 41 -0.102795 10 C s + 34 0.095312 7 H s 36 0.093938 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207674D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463802 2 C s 30 -0.282936 6 C s + 6 -0.188337 1 C s 45 -0.184354 10 C s + 27 -0.178540 6 C px 3 0.140504 1 C px + 43 -0.139581 10 C py 11 0.138753 2 C s + 10 -0.134489 2 C s 34 -0.127925 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.513596D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.220991 6 C py 3 -0.174749 1 C px + 13 0.155464 2 C py 34 -0.150233 7 H s + 32 0.142627 6 C py 36 0.136500 8 H s + 27 0.129176 6 C px 12 0.128072 2 C px + 42 0.128002 10 C px 35 -0.120798 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.438713D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198338 1 C py 27 0.192719 6 C px + 12 -0.182128 2 C px 42 -0.180332 10 C px + 23 -0.155613 5 H s 51 -0.145105 12 H s + 8 0.142169 1 C py 46 -0.132633 10 C px + 30 0.123946 6 C s 43 -0.122138 10 C py + + Vector 11 Occ=2.000000D+00 E=-4.298940D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210308 1 C pz 44 0.209229 10 C pz + 9 0.154484 1 C pz 48 0.154712 10 C pz + 38 -0.142479 9 H s 19 -0.141136 3 H s + 14 0.134014 2 C pz 21 0.133347 4 H s + 4 0.130738 1 C py 20 -0.130807 3 H s + + Vector 12 Occ=2.000000D+00 E=-3.839780D-01 + MO Center= -7.2D-01, 2.4D-01, -4.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.241383 1 C pz 44 -0.232505 10 C pz + 9 0.193138 1 C pz 48 -0.185333 10 C pz + 38 0.171891 9 H s 19 -0.167243 3 H s + 39 0.156598 9 H s 21 0.154568 4 H s + 20 -0.151797 3 H s 43 -0.151384 10 C py + + Vector 13 Occ=2.000000D+00 E=-3.693001D-01 + MO Center= 5.9D-02, -5.6D-02, 4.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.249010 10 C px 4 0.196295 1 C py + 46 0.196053 10 C px 51 0.175528 12 H s + 23 -0.170643 5 H s 52 0.165373 12 H s + 24 -0.161521 5 H s 8 0.154442 1 C py + 28 -0.155029 6 C py 5 -0.123923 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.653538D-01 + MO Center= -9.5D-02, -2.9D-02, -1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.230307 2 C px 27 -0.209051 6 C px + 3 -0.204430 1 C px 42 -0.177299 10 C px + 7 -0.157497 1 C px 46 -0.152005 10 C px + 16 0.144757 2 C px 50 0.119789 11 H s + 22 0.115079 4 H s 31 -0.115318 6 C px + + Vector 15 Occ=2.000000D+00 E=-3.339626D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227691 2 C py 43 -0.216139 10 C py + 3 -0.201957 1 C px 47 -0.168770 10 C py + 12 0.156493 2 C px 17 0.156781 2 C py + 7 -0.154935 1 C px 4 -0.153877 1 C py + 35 0.153333 7 H s 37 -0.153894 8 H s + + Vector 16 Occ=2.000000D+00 E=-2.415115D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330147 6 C pz 29 0.304095 6 C pz + 18 0.269626 2 C pz 14 0.262836 2 C pz + 32 0.180062 6 C py 28 0.167308 6 C py + 13 0.155946 2 C py 17 0.152892 2 C py + 39 0.128658 9 H s 20 0.127784 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.530023D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.554076 6 C pz 18 0.520123 2 C pz + 14 0.319927 2 C pz 17 0.312508 2 C py + 32 -0.306562 6 C py 29 -0.295468 6 C pz + 39 0.292289 9 H s 20 0.286927 3 H s + 22 -0.236823 4 H s 50 -0.224704 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199503D-01 + MO Center= -2.0D-01, 4.5D-02, -1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.250360 1 C s 45 1.228343 10 C s + 52 -0.694307 12 H s 24 -0.672211 5 H s + 30 0.655589 6 C s 22 -0.647229 4 H s + 50 -0.635141 11 H s 20 -0.627189 3 H s + 39 -0.612171 9 H s 37 -0.543548 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.582914D-01 + MO Center= -1.2D-01, 2.3D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.850675 12 H s 46 0.815150 10 C px + 24 -0.723399 5 H s 50 0.705541 11 H s + 22 0.662245 4 H s 39 0.650246 9 H s + 37 -0.580356 8 H s 20 0.563880 3 H s + 8 -0.489582 1 C py 7 0.448490 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.664285D-01 + MO Center= 4.7D-01, -5.7D-01, 4.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.043399 7 H s 37 -0.857232 8 H s + 32 0.671614 6 C py 24 0.601474 5 H s + 6 0.561460 1 C s 45 -0.560543 10 C s + 8 0.542911 1 C py 22 -0.446080 4 H s + 20 -0.430403 3 H s 50 0.379908 11 H s + + Vector 21 Occ=0.000000D+00 E= 1.835252D-01 + MO Center= -6.0D-01, 6.0D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.683353 1 C s 45 -1.572369 10 C s + 24 -0.898228 5 H s 20 -0.794184 3 H s + 39 0.786971 9 H s 52 0.751226 12 H s + 50 0.707343 11 H s 22 -0.697386 4 H s + 7 -0.293279 1 C px 37 0.292814 8 H s + + Vector 22 Occ=0.000000D+00 E= 1.914945D-01 + MO Center= 6.1D-01, -3.6D-01, 7.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.498692 6 C s 35 -0.907642 7 H s + 37 -0.902987 8 H s 45 -0.819086 10 C s + 39 0.711196 9 H s 52 0.613396 12 H s + 24 0.570088 5 H s 6 -0.546414 1 C s + 20 0.508413 3 H s 22 -0.475115 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.993806D-01 + MO Center= -4.2D-01, -1.5D-01, 4.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.045235 6 C s 20 -0.906348 3 H s + 22 0.882521 4 H s 9 -0.867597 1 C pz + 50 0.728134 11 H s 35 -0.662401 7 H s + 48 -0.600089 10 C pz 39 -0.573164 9 H s + 37 -0.525185 8 H s 45 -0.475861 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.044239D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -1.083157 11 H s 39 1.050803 9 H s + 20 -0.911069 3 H s 22 0.882512 4 H s + 48 0.829998 10 C pz 9 -0.717274 1 C pz + 47 0.570893 10 C py 8 -0.415690 1 C py + 44 0.213079 10 C pz 46 -0.200431 10 C px + + Vector 25 Occ=0.000000D+00 E= 2.351249D-01 + MO Center= 2.6D-01, -6.6D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.088950 12 H s 24 1.010046 5 H s + 46 0.878264 10 C px 37 0.771693 8 H s + 35 -0.696128 7 H s 8 0.622474 1 C py + 22 -0.583163 4 H s 50 0.527364 11 H s + 7 -0.491525 1 C px 32 -0.474433 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.492251D-01 + MO Center= -2.5D-01, -2.5D-03, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.844996 2 C s 6 -1.138522 1 C s + 45 -1.041442 10 C s 7 -0.939648 1 C px + 47 0.912618 10 C py 30 -0.689507 6 C s + 16 -0.602893 2 C px 8 -0.575428 1 C py + 48 -0.513865 10 C pz 18 -0.331186 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448325D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797631 2 C py 7 1.297415 1 C px + 16 1.264610 2 C px 32 -1.149202 6 C py + 6 1.117171 1 C s 37 1.121233 8 H s + 45 -1.107542 10 C s 47 1.112074 10 C py + 35 -1.085452 7 H s 18 -0.797935 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.351152D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862380 6 C s 16 -2.580444 2 C px + 31 -2.393588 6 C px 15 -2.324106 2 C s + 18 -1.206034 2 C pz 17 1.198646 2 C py + 32 1.178968 6 C py 33 -1.094203 6 C pz + 8 -0.850855 1 C py 46 0.811604 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492137D-01 + MO Center= -3.7D-01, 7.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611933 10 C px 8 0.565973 1 C py + 42 0.464703 10 C px 4 -0.443312 1 C py + 9 -0.373856 1 C pz 23 0.369873 5 H s + 51 0.355022 12 H s 27 -0.310959 6 C px + 5 0.272517 1 C pz 47 -0.272568 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.913853D-01 + MO Center= -1.7D-01, -3.2D-01, 8.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.981805 1 C px 3 -0.633683 1 C px + 32 -0.612250 6 C py 47 0.522934 10 C py + 46 -0.440288 10 C px 16 0.435454 2 C px + 31 -0.410334 6 C px 48 -0.384321 10 C pz + 43 -0.347226 10 C py 34 -0.312698 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.010036D-01 + MO Center= 3.1D-01, -2.0D-01, 9.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.619356 10 C py 29 -0.578265 6 C pz + 9 0.552402 1 C pz 33 0.483561 6 C pz + 14 -0.422519 2 C pz 16 -0.362225 2 C px + 43 -0.353790 10 C py 7 -0.315301 1 C px + 48 0.288705 10 C pz 13 -0.282622 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110216D-01 + MO Center= 8.0D-02, 1.9D-01, -6.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.783050 10 C py 16 0.768093 2 C px + 15 -0.692442 2 C s 48 0.662300 10 C pz + 8 0.607667 1 C py 7 0.580294 1 C px + 43 0.520203 10 C py 18 0.462635 2 C pz + 30 -0.463081 6 C s 44 -0.444929 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677033D-01 + MO Center= -3.8D-01, 9.1D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.880808 10 C pz 9 0.875379 1 C pz + 8 0.548745 1 C py 44 0.527859 10 C pz + 5 -0.511473 1 C pz 47 -0.495997 10 C py + 19 0.338502 3 H s 38 -0.338908 9 H s + 4 -0.331562 1 C py 21 -0.308170 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119407D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.821059 6 C pz 29 -0.718977 6 C pz + 32 0.494950 6 C py 28 -0.437176 6 C py + 18 -0.386682 2 C pz 14 0.377372 2 C pz + 17 -0.355696 2 C py 16 0.273056 2 C px + 48 -0.262289 10 C pz 13 0.257254 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.406363D-01 + MO Center= 9.0D-02, -1.8D-01, 9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037462 2 C py 47 0.793625 10 C py + 7 0.645956 1 C px 13 -0.644160 2 C py + 16 0.588340 2 C px 48 -0.486520 10 C pz + 8 0.468540 1 C py 18 -0.447844 2 C pz + 34 0.425834 7 H s 23 0.384218 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.501060D-01 + MO Center= 1.2D+00, -6.3D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671845 8 H s 31 0.651931 6 C px + 7 0.551907 1 C px 34 -0.547154 7 H s + 12 -0.509510 2 C px 30 0.493670 6 C s + 27 -0.465237 6 C px 46 0.345008 10 C px + 16 0.317025 2 C px 33 0.306364 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.983515D-01 + MO Center= -8.1D-02, 7.5D-03, 3.5D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.563138 2 C px 18 1.337910 2 C pz + 30 -1.317406 6 C s 9 -0.977689 1 C pz + 46 -0.951936 10 C px 6 0.762979 1 C s + 45 0.737860 10 C s 48 -0.636188 10 C pz + 8 0.570065 1 C py 24 0.556826 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.327467D-01 + MO Center= -1.4D-01, -1.3D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.045463 1 C py 48 1.046252 10 C pz + 16 0.972001 2 C px 17 -0.959572 2 C py + 9 0.903884 1 C pz 18 -0.811219 2 C pz + 46 -0.757614 10 C px 47 0.723107 10 C py + 50 -0.674990 11 H s 22 -0.666217 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.727791D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.961599 2 C px 30 -0.777731 6 C s + 18 0.537377 2 C pz 38 0.499570 9 H s + 19 0.494020 3 H s 46 -0.487480 10 C px + 21 0.483621 4 H s 49 0.483532 11 H s + 8 0.467649 1 C py 17 -0.464670 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.940264D-01 + MO Center= 1.2D-01, -1.2D-01, 2.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315241 10 C px 17 -1.049222 2 C py + 8 0.908286 1 C py 52 -0.781963 12 H s + 16 -0.774583 2 C px 24 0.771911 5 H s + 9 -0.745070 1 C pz 6 -0.712398 1 C s + 35 0.707999 7 H s 37 -0.702249 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042701D+00 + MO Center= -6.6D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.721138 3 H s 18 0.691433 2 C pz + 39 0.646396 9 H s 50 -0.626201 11 H s + 19 -0.584193 3 H s 38 -0.572879 9 H s + 22 -0.540774 4 H s 49 0.535085 11 H s + 21 0.527536 4 H s 33 -0.387572 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052997D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.444971 6 C py 35 1.298997 7 H s + 37 -1.255030 8 H s 31 0.892277 6 C px + 46 -0.768233 10 C px 28 -0.720659 6 C py + 22 0.597319 4 H s 33 -0.593183 6 C pz + 8 -0.578231 1 C py 24 -0.510933 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077696D+00 + MO Center= -9.2D-01, 3.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.017004 3 H s 39 -1.021035 9 H s + 50 0.891877 11 H s 22 -0.875151 4 H s + 38 0.640395 9 H s 19 -0.621593 3 H s + 9 0.580660 1 C pz 48 -0.547992 10 C pz + 49 -0.524564 11 H s 21 0.516160 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087678D+00 + MO Center= -1.7D-01, -2.0D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.823338 5 H s 51 -0.706978 12 H s + 24 -0.642135 5 H s 32 -0.604273 6 C py + 52 0.503021 12 H s 17 -0.484081 2 C py + 31 -0.471453 6 C px 46 0.450022 10 C px + 16 -0.413143 2 C px 7 -0.409757 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110813D+00 + MO Center= 3.9D-01, -1.1D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942598 12 H s 24 0.914472 5 H s + 51 -0.800776 12 H s 23 -0.703319 5 H s + 31 0.681575 6 C px 37 -0.665064 8 H s + 35 -0.606309 7 H s 27 -0.418380 6 C px + 30 0.390273 6 C s 6 -0.371534 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146765D+00 + MO Center= -6.7D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.860920 12 H s 8 0.799012 1 C py + 47 0.786447 10 C py 24 0.750802 5 H s + 46 0.630771 10 C px 45 0.587402 10 C s + 6 -0.539321 1 C s 50 -0.519314 11 H s + 21 -0.505212 4 H s 49 0.501407 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167493D+00 + MO Center= 2.2D-01, -1.9D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739027 2 C px 30 -1.660222 6 C s + 31 1.388288 6 C px 17 -1.355117 2 C py + 18 1.307753 2 C pz 15 0.716971 2 C s + 35 -0.713575 7 H s 37 -0.711407 8 H s + 6 0.691189 1 C s 45 0.688262 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424189D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.293729 6 C s 26 -1.249572 6 C s + 11 -0.930692 2 C s 15 0.903005 2 C s + 16 -0.809707 2 C px 37 -0.617790 8 H s + 35 -0.595397 7 H s 41 -0.543744 10 C s + 2 -0.539177 1 C s 45 0.530395 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510640D+00 + MO Center= 6.4D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082590 2 C py 32 -2.211206 6 C py + 16 2.190879 2 C px 45 -1.439327 10 C s + 31 -1.406100 6 C px 18 -1.340721 2 C pz + 6 1.331094 1 C s 33 0.986154 6 C pz + 7 0.853679 1 C px 35 -0.771141 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742324D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716487 6 C s 6 -1.976289 1 C s + 45 -1.847379 10 C s 15 -1.779474 2 C s + 16 -1.746563 2 C px 26 -1.308209 6 C s + 41 0.964021 10 C s 2 0.927616 1 C s + 31 -0.897099 6 C px 11 0.713416 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910952D+00 + MO Center= 4.7D-02, -7.3D-02, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938344 2 C s 45 -2.753084 10 C s + 6 -2.606530 1 C s 30 -2.184564 6 C s + 11 -1.625820 2 C s 41 0.976907 10 C s + 2 0.927625 1 C s 7 -0.598625 1 C px + 31 0.569299 6 C px 52 0.497425 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034609D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.105843 1 C s 45 -3.960884 10 C s + 17 2.186353 2 C py 16 1.605441 2 C px + 2 -1.516935 1 C s 41 1.467854 10 C s + 18 -0.952123 2 C pz 32 -0.865758 6 C py + 7 0.758316 1 C px 47 0.705629 10 C py + + + center of mass + -------------- + x = 0.16201075 y = -0.23560375 z = 0.09085286 + + moments of inertia (a.u.) + ------------------ + 215.117590634201 -22.252935601052 -23.403789076693 + -22.252935601052 251.463316856192 78.676744037565 + -23.403789076693 78.676744037565 341.877036506832 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.157636 -2.097514 -2.097514 4.037392 + 1 0 1 0 0.059370 3.531784 3.531784 -7.004199 + 1 0 0 1 -0.113777 -1.135136 -1.135136 2.156496 + + 2 2 0 0 -19.095159 -71.199107 -71.199107 123.303055 + 2 1 1 0 0.259605 -6.845906 -6.845906 13.951417 + 2 1 0 1 0.155928 -7.090053 -7.090053 14.336033 + 2 0 2 0 -19.379422 -60.905265 -60.905265 102.431108 + 2 0 1 1 -0.792278 24.674292 24.674292 -50.140862 + 2 0 0 2 -20.432231 -31.888280 -31.888280 43.344328 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.252964 -1.557663 0.364774 -0.000130 0.000327 0.000349 + 2 C 0.316442 -0.303239 0.217853 -0.000517 0.000124 0.001054 + 3 H -2.897212 -2.023376 -1.552129 0.001120 0.000833 0.000103 + 4 H -3.661031 -0.272512 1.184579 -0.000672 0.000091 -0.000629 + 5 H -2.198718 -3.294063 1.483486 -0.000152 0.000128 -0.000236 + 6 C 2.414793 -1.315561 1.184579 -0.000362 -0.000000 0.000762 + 7 H 2.428924 -3.116208 2.170466 0.001607 -0.000980 -0.000452 + 8 H 4.228800 -0.382989 0.961893 -0.000495 0.000108 -0.001052 + 9 H -0.123188 1.757804 -3.257266 0.000267 -0.000655 0.000474 + 10 C 0.363945 2.143455 -1.276688 -0.000280 -0.000309 0.000394 + 11 H -1.025896 3.502753 -0.554719 0.000241 0.000565 -0.000940 + 12 H 2.232412 3.022442 -1.222921 -0.000625 -0.000230 0.000174 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -156.37285563978548 + neb: running bead 7 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 133.0 + Time prior to 1st pass: 133.0 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3730139121 -2.76D+02 4.01D-06 1.29D-08 133.1 + d= 0,ls=0.0,diis 2 -156.3730139084 3.65D-09 2.64D-06 4.06D-08 133.1 + + + Total DFT energy = -156.373013908426 + One electron energy = -444.598497402390 + Coulomb energy = 193.564686252505 + Exchange-Corr. energy = -24.589429159490 + Nuclear repulsion energy = 119.250226400948 + + Numeric. integr. density = 31.999994758732 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013011D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985525 2 C s 11 0.109948 2 C s + 15 -0.094801 2 C s 30 0.032954 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011304D+01 + MO Center= -9.2D-01, -4.4D-01, 1.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.882950 1 C s 40 -0.440010 10 C s + 2 0.101784 1 C s 6 -0.088226 1 C s + 41 -0.052233 10 C s 45 0.049191 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011240D+01 + MO Center= -8.1D-02, 7.4D-01, -5.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.882402 10 C s 1 0.438942 1 C s + 41 0.099648 10 C s 45 -0.080638 10 C s + 2 0.048069 1 C s 6 -0.035182 1 C s + 10 0.026253 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010178D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985085 6 C s 26 0.106423 6 C s + 30 -0.080880 6 C s 15 0.025140 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.029111D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333071 2 C s 6 0.240416 1 C s + 45 0.239077 10 C s 30 0.198577 6 C s + 11 0.171651 2 C s 10 -0.161990 2 C s + 26 0.113235 6 C s 25 -0.102576 6 C s + 1 -0.099667 1 C s 40 -0.100005 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901112D-01 + MO Center= -4.9D-01, 5.4D-02, -1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.480139 1 C s 45 -0.442381 10 C s + 1 -0.157375 1 C s 2 0.148829 1 C s + 40 0.144849 10 C s 41 -0.136685 10 C s + 13 -0.104334 2 C py 23 0.095919 5 H s + 51 -0.090563 12 H s 19 0.088913 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.787060D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416352 6 C s 45 -0.321739 10 C s + 6 -0.259726 1 C s 26 0.172750 6 C s + 25 -0.163820 6 C s 12 0.157302 2 C px + 40 0.105062 10 C s 41 -0.100854 10 C s + 34 0.095299 7 H s 36 0.094179 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207410D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463798 2 C s 30 -0.282817 6 C s + 6 -0.188014 1 C s 45 -0.184704 10 C s + 27 -0.178093 6 C px 3 0.140312 1 C px + 43 -0.139843 10 C py 11 0.138798 2 C s + 10 -0.134508 2 C s 34 -0.127636 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.514338D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.219238 6 C py 3 -0.174523 1 C px + 13 0.156921 2 C py 34 -0.148946 7 H s + 32 0.141533 6 C py 36 0.138084 8 H s + 27 0.133129 6 C px 12 0.125009 2 C px + 42 0.125207 10 C px 35 -0.119921 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.438065D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.198033 1 C py 27 0.190211 6 C px + 12 -0.184752 2 C px 42 -0.183257 10 C px + 23 -0.154788 5 H s 51 -0.146246 12 H s + 8 0.141852 1 C py 46 -0.134757 10 C px + 30 0.124438 6 C s 16 -0.121949 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.299096D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.210971 1 C pz 44 0.210394 10 C pz + 9 0.155105 1 C pz 48 0.155484 10 C pz + 38 -0.141193 9 H s 19 -0.140016 3 H s + 14 0.134339 2 C pz 21 0.134311 4 H s + 49 0.132590 11 H s 4 0.129624 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.840457D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.240421 1 C pz 44 -0.233757 10 C pz + 9 0.192372 1 C pz 48 -0.186571 10 C pz + 38 0.169393 9 H s 19 -0.165798 3 H s + 21 0.156654 4 H s 39 0.154204 9 H s + 49 -0.152755 11 H s 20 -0.150525 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.692622D-01 + MO Center= 5.5D-02, -7.7D-02, 4.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.246866 10 C px 4 0.196237 1 C py + 46 0.194292 10 C px 51 0.174935 12 H s + 23 -0.172124 5 H s 52 0.164921 12 H s + 24 -0.162866 5 H s 8 0.154606 1 C py + 28 -0.154315 6 C py 5 -0.126821 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.652111D-01 + MO Center= -8.6D-02, -2.4D-02, -2.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229729 2 C px 27 -0.207278 6 C px + 3 -0.203970 1 C px 42 -0.179364 10 C px + 7 -0.157290 1 C px 46 -0.153671 10 C px + 16 0.144476 2 C px 50 0.117743 11 H s + 31 -0.114133 6 C px 22 0.113014 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.340742D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227664 2 C py 43 -0.217790 10 C py + 3 -0.202882 1 C px 47 -0.170129 10 C py + 12 0.156889 2 C px 17 0.156837 2 C py + 7 -0.155604 1 C px 37 -0.153753 8 H s + 4 -0.152596 1 C py 35 0.153327 7 H s + + Vector 16 Occ=2.000000D+00 E=-2.415908D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.328082 6 C pz 29 0.302367 6 C pz + 18 0.268355 2 C pz 14 0.262848 2 C pz + 32 0.182528 6 C py 28 0.169289 6 C py + 13 0.155857 2 C py 17 0.153792 2 C py + 39 0.127858 9 H s 20 0.127160 3 H s + + Vector 17 Occ=0.000000D+00 E= 3.544638D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.551785 6 C pz 18 0.521377 2 C pz + 14 0.319609 2 C pz 17 0.312017 2 C py + 32 -0.310345 6 C py 29 -0.294761 6 C pz + 39 0.284494 9 H s 20 0.280474 3 H s + 22 -0.243280 4 H s 50 -0.233903 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199322D-01 + MO Center= -2.0D-01, 3.8D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.247441 1 C s 45 1.229707 10 C s + 52 -0.694766 12 H s 24 -0.676120 5 H s + 30 0.658082 6 C s 22 -0.641608 4 H s + 50 -0.631511 11 H s 20 -0.626972 3 H s + 39 -0.614595 9 H s 37 -0.540771 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.581265D-01 + MO Center= -1.4D-01, 2.0D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.839762 12 H s 46 0.812901 10 C px + 24 -0.732496 5 H s 50 0.696272 11 H s + 22 0.656140 4 H s 39 0.658481 9 H s + 20 0.584251 3 H s 37 -0.562117 8 H s + 8 -0.497125 1 C py 7 0.446519 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.663326D-01 + MO Center= 5.0D-01, -5.4D-01, 3.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.029633 7 H s 37 -0.876349 8 H s + 32 0.667553 6 C py 24 0.591458 5 H s + 6 0.556108 1 C s 45 -0.555832 10 C s + 8 0.538190 1 C py 22 -0.433269 4 H s + 20 -0.423595 3 H s 52 -0.399931 12 H s + + Vector 21 Occ=0.000000D+00 E= 1.834611D-01 + MO Center= -6.0D-01, 8.8D-02, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.677656 1 C s 45 -1.586401 10 C s + 24 -0.882141 5 H s 20 -0.781156 3 H s + 39 0.781731 9 H s 52 0.763279 12 H s + 22 -0.717620 4 H s 50 0.717201 11 H s + 7 -0.299406 1 C px 47 -0.291800 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.925133D-01 + MO Center= 6.9D-01, -4.2D-01, 1.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.567295 6 C s 35 -0.947828 7 H s + 37 -0.930079 8 H s 45 -0.813341 10 C s + 39 0.647441 9 H s 52 0.632843 12 H s + 24 0.600519 5 H s 6 -0.595482 1 C s + 20 0.480660 3 H s 22 -0.424579 4 H s + + Vector 23 Occ=0.000000D+00 E= 1.987191D-01 + MO Center= -4.6D-01, -2.9D-02, -2.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.958857 6 C s 20 -0.886297 3 H s + 22 0.883450 4 H s 9 -0.852077 1 C pz + 50 0.791949 11 H s 48 -0.660908 10 C pz + 39 -0.653879 9 H s 35 -0.603005 7 H s + 37 -0.492448 8 H s 45 -0.439966 10 C s + + Vector 24 Occ=0.000000D+00 E= 2.042914D-01 + MO Center= -8.3D-01, 4.6D-01, -5.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.056223 11 H s 39 -1.035124 9 H s + 20 0.942182 3 H s 22 -0.918155 4 H s + 48 -0.819976 10 C pz 9 0.746914 1 C pz + 47 -0.544502 10 C py 8 0.434260 1 C py + 44 -0.210896 10 C pz 5 0.195480 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.352564D-01 + MO Center= 2.6D-01, -9.3D-02, 1.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.084049 12 H s 24 1.019283 5 H s + 46 0.880330 10 C px 37 0.769294 8 H s + 35 -0.704772 7 H s 8 0.611120 1 C py + 22 -0.559848 4 H s 50 0.518182 11 H s + 7 -0.505175 1 C px 32 -0.478440 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.491424D-01 + MO Center= -2.5D-01, 2.1D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.845283 2 C s 6 -1.130690 1 C s + 45 -1.050422 10 C s 7 -0.929912 1 C px + 47 0.919798 10 C py 30 -0.688034 6 C s + 16 -0.602461 2 C px 8 -0.584655 1 C py + 48 -0.514452 10 C pz 18 -0.321282 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448124D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.800832 2 C py 7 1.299081 1 C px + 16 1.265804 2 C px 32 -1.148389 6 C py + 6 1.119380 1 C s 37 1.118304 8 H s + 45 -1.111259 10 C s 47 1.112431 10 C py + 35 -1.089354 7 H s 18 -0.798260 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.356443D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.860102 6 C s 16 -2.570696 2 C px + 31 -2.390698 6 C px 15 -2.326751 2 C s + 18 -1.218230 2 C pz 17 1.200332 2 C py + 32 1.167730 6 C py 33 -1.115438 6 C pz + 8 -0.847819 1 C py 46 0.812344 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490786D-01 + MO Center= -3.7D-01, 8.2D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.617623 10 C px 8 0.570676 1 C py + 42 0.467491 10 C px 4 -0.446406 1 C py + 9 -0.369864 1 C pz 23 0.368315 5 H s + 51 0.356544 12 H s 27 -0.305701 6 C px + 5 0.271494 1 C pz 47 -0.268827 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.917074D-01 + MO Center= -1.4D-01, -2.8D-01, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.963255 1 C px 3 -0.619531 1 C px + 32 -0.610098 6 C py 47 0.552061 10 C py + 46 -0.429154 10 C px 31 -0.413823 6 C px + 16 0.405416 2 C px 48 -0.397220 10 C pz + 43 -0.366020 10 C py 17 0.317654 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014596D-01 + MO Center= 3.2D-01, -2.3D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.575668 6 C pz 9 0.545208 1 C pz + 47 0.546607 10 C py 33 0.485829 6 C pz + 14 -0.439145 2 C pz 48 0.343036 10 C pz + 43 -0.309331 10 C py 16 -0.297486 2 C px + 7 -0.290204 1 C px 13 -0.287250 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.106058D-01 + MO Center= 4.1D-02, 1.8D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.813254 10 C py 16 0.806774 2 C px + 15 -0.705164 2 C s 48 0.631775 10 C pz + 7 0.625647 1 C px 8 0.605041 1 C py + 43 0.535975 10 C py 30 -0.482997 6 C s + 3 -0.473035 1 C px 18 0.467662 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678097D-01 + MO Center= -3.8D-01, 8.5D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.879675 1 C pz 48 -0.881042 10 C pz + 8 0.542823 1 C py 44 0.524488 10 C pz + 5 -0.513580 1 C pz 47 -0.503382 10 C py + 19 0.334780 3 H s 38 -0.333988 9 H s + 4 -0.325094 1 C py 21 -0.312472 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124231D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.826226 6 C pz 29 -0.720826 6 C pz + 32 0.495656 6 C py 28 -0.435501 6 C py + 18 -0.419145 2 C pz 14 0.391283 2 C pz + 17 -0.343237 2 C py 13 0.256435 2 C py + 38 -0.251941 9 H s 19 -0.245354 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.411931D-01 + MO Center= 6.4D-02, -1.6D-01, 7.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037239 2 C py 47 0.799530 10 C py + 7 0.656703 1 C px 13 -0.641368 2 C py + 16 0.610584 2 C px 8 0.478993 1 C py + 48 -0.480433 10 C pz 18 -0.452544 2 C pz + 34 0.404921 7 H s 23 0.387136 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.497525D-01 + MO Center= 1.2D+00, -6.5D-01, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.674388 8 H s 31 0.655708 6 C px + 34 -0.560849 7 H s 7 0.533053 1 C px + 30 0.501564 6 C s 12 -0.497831 2 C px + 27 -0.468251 6 C px 46 0.342148 10 C px + 33 0.307727 6 C pz 16 0.292734 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.993752D-01 + MO Center= -9.0D-02, 5.7D-03, -1.4D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.651653 2 C px 30 -1.381672 6 C s + 18 1.253229 2 C pz 46 -1.022530 10 C px + 9 -0.913538 1 C pz 6 0.785091 1 C s + 45 0.759468 10 C s 8 0.645558 1 C py + 24 0.576456 5 H s 52 0.567157 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.314630D-01 + MO Center= -1.3D-01, -1.9D-02, -9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.106329 10 C pz 9 0.992193 1 C pz + 8 0.983342 1 C py 17 -0.924331 2 C py + 18 -0.926082 2 C pz 16 0.823018 2 C px + 47 0.734662 10 C py 46 -0.654537 10 C px + 50 -0.649532 11 H s 22 -0.641473 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.726301D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960130 2 C px 30 -0.774384 6 C s + 18 0.523294 2 C pz 38 0.498485 9 H s + 19 0.493298 3 H s 46 -0.491385 10 C px + 21 0.485273 4 H s 49 0.485930 11 H s + 8 0.464257 1 C py 17 -0.465862 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.938911D-01 + MO Center= 1.2D-01, -1.2D-01, 2.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319245 10 C px 17 -1.050087 2 C py + 8 0.917817 1 C py 52 -0.778710 12 H s + 24 0.771738 5 H s 16 -0.766990 2 C px + 9 -0.733297 1 C pz 6 -0.710667 1 C s + 35 0.705101 7 H s 37 -0.701166 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043113D+00 + MO Center= -7.0D-01, 2.2D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711642 3 H s 18 0.688446 2 C pz + 39 0.642691 9 H s 50 -0.630138 11 H s + 19 -0.584557 3 H s 22 -0.574375 4 H s + 38 -0.570048 9 H s 21 0.541114 4 H s + 49 0.542427 11 H s 14 -0.385128 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053002D+00 + MO Center= 8.8D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453348 6 C py 35 1.307743 7 H s + 37 -1.274721 8 H s 31 0.922082 6 C px + 46 -0.766133 10 C px 28 -0.724116 6 C py + 33 -0.607848 6 C pz 8 -0.572035 1 C py + 22 0.550467 4 H s 24 -0.511180 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077618D+00 + MO Center= -9.5D-01, 3.4D-01, -6.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.011231 9 H s 20 1.005222 3 H s + 50 0.911691 11 H s 22 -0.896078 4 H s + 38 0.630633 9 H s 19 -0.613134 3 H s + 9 0.585105 1 C pz 48 -0.560114 10 C pz + 49 -0.542365 11 H s 21 0.532650 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087128D+00 + MO Center= -1.4D-01, -1.6D-01, 8.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.810597 5 H s 51 -0.726648 12 H s + 24 -0.628780 5 H s 32 -0.591284 6 C py + 52 0.528031 12 H s 17 -0.493630 2 C py + 31 -0.451408 6 C px 46 0.445052 10 C px + 16 -0.409189 2 C px 7 -0.398624 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110525D+00 + MO Center= 3.6D-01, -1.4D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942759 12 H s 24 0.926373 5 H s + 51 -0.791118 12 H s 23 -0.722149 5 H s + 31 0.676297 6 C px 37 -0.657801 8 H s + 35 -0.604202 7 H s 27 -0.416319 6 C px + 30 0.390224 6 C s 6 -0.358084 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146133D+00 + MO Center= -6.7D-01, 3.2D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.856730 12 H s 8 0.800990 1 C py + 47 0.771737 10 C py 24 0.762470 5 H s + 46 0.635411 10 C px 45 0.580608 10 C s + 6 -0.542686 1 C s 50 -0.504095 11 H s + 21 -0.499496 4 H s 49 0.496370 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167346D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739189 2 C px 30 -1.658535 6 C s + 31 1.392350 6 C px 17 -1.347235 2 C py + 18 1.322469 2 C pz 15 0.716731 2 C s + 35 -0.720192 7 H s 37 -0.718199 8 H s + 6 0.686904 1 C s 45 0.687712 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423851D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291634 6 C s 26 -1.248889 6 C s + 11 -0.931080 2 C s 15 0.903858 2 C s + 16 -0.804945 2 C px 37 -0.615745 8 H s + 35 -0.597583 7 H s 41 -0.543362 10 C s + 2 -0.539828 1 C s 45 0.526330 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512085D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087428 2 C py 32 -2.203278 6 C py + 16 2.188422 2 C px 31 -1.426093 6 C px + 45 -1.424876 10 C s 18 -1.347672 2 C pz + 6 1.338818 1 C s 33 0.982902 6 C pz + 7 0.859472 1 C px 35 -0.764618 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742172D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.722647 6 C s 6 -1.960409 1 C s + 45 -1.857293 10 C s 15 -1.784511 2 C s + 16 -1.727021 2 C px 26 -1.310109 6 C s + 41 0.959897 10 C s 2 0.929237 1 C s + 31 -0.910955 6 C px 18 -0.726288 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911558D+00 + MO Center= 4.5D-02, -8.1D-02, 2.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.939686 2 C s 45 -2.738739 10 C s + 6 -2.624697 1 C s 30 -2.185370 6 C s + 11 -1.624623 2 C s 41 0.972594 10 C s + 2 0.935533 1 C s 7 -0.601719 1 C px + 31 0.572737 6 C px 52 0.499398 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034982D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.099275 1 C s 45 -3.984749 10 C s + 17 2.205088 2 C py 16 1.606665 2 C px + 2 -1.511161 1 C s 41 1.472597 10 C s + 18 -0.962464 2 C pz 32 -0.870148 6 C py + 7 0.759497 1 C px 47 0.711507 10 C py + + + center of mass + -------------- + x = 0.16348360 y = -0.23719925 z = 0.08718708 + + moments of inertia (a.u.) + ------------------ + 215.522188106973 -22.412843796650 -23.575437365866 + -22.412843796650 251.314467072151 78.814777877341 + -23.575437365866 78.814777877341 341.699758708745 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.158884 -2.117105 -2.117105 4.075325 + 1 0 1 0 0.063912 3.553751 3.553751 -7.043589 + 1 0 0 1 -0.105366 -1.091705 -1.091705 2.078043 + + 2 2 0 0 -19.101756 -71.088295 -71.088295 123.074835 + 2 1 1 0 0.271076 -6.891438 -6.891438 14.053951 + 2 1 0 1 0.170294 -7.141326 -7.141326 14.452946 + 2 0 2 0 -19.391362 -60.973231 -60.973231 102.555101 + 2 0 1 1 -0.795621 24.710798 24.710798 -50.217217 + 2 0 0 2 -20.414619 -31.955402 -31.955402 43.496186 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.249095 -1.561891 0.361394 -0.000076 0.000271 0.000257 + 2 C 0.320381 -0.308439 0.203225 -0.000468 0.000082 0.000778 + 3 H -2.920072 -2.010905 -1.550269 0.000878 0.000684 0.000102 + 4 H -3.643131 -0.281439 1.212042 -0.000474 0.000104 -0.000515 + 5 H -2.183738 -3.307325 1.465507 -0.000096 0.000136 -0.000218 + 6 C 2.414050 -1.315091 1.185565 -0.000307 -0.000010 0.000586 + 7 H 2.415719 -3.108335 2.184567 0.001317 -0.000787 -0.000291 + 8 H 4.230116 -0.382984 0.978295 -0.000398 0.000114 -0.000810 + 9 H -0.169044 1.781595 -3.253948 0.000250 -0.000512 0.000310 + 10 C 0.364329 2.144055 -1.280907 -0.000268 -0.000272 0.000299 + 11 H -0.995207 3.510699 -0.515322 0.000233 0.000438 -0.000661 + 12 H 2.242690 3.003298 -1.258493 -0.000590 -0.000247 0.000165 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -156.37301390842629 + neb: running bead 8 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 133.4 + Time prior to 1st pass: 133.4 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3731346528 -2.76D+02 1.51D-05 1.68D-07 133.4 + d= 0,ls=0.0,diis 2 -156.3731346087 4.42D-08 9.83D-06 4.96D-07 133.5 + + + Total DFT energy = -156.373134608662 + One electron energy = -444.588512090215 + Coulomb energy = 193.558998529669 + Exchange-Corr. energy = -24.589335879576 + Nuclear repulsion energy = 119.245714831460 + + Numeric. integr. density = 31.999995080545 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013008D+01 + MO Center= 1.7D-01, -1.7D-01, 1.0D-01, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985522 2 C s 11 0.109945 2 C s + 15 -0.094813 2 C s 30 0.033006 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011303D+01 + MO Center= -8.3D-01, -3.1D-01, -3.9D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.847267 1 C s 40 -0.505407 10 C s + 2 0.097848 1 C s 6 -0.085271 1 C s + 41 -0.059602 10 C s 45 0.055137 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011245D+01 + MO Center= -1.7D-01, 6.2D-01, -4.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.846645 10 C s 1 0.504384 1 C s + 41 0.095430 10 C s 45 -0.076796 10 C s + 2 0.055624 1 C s 6 -0.041695 1 C s + 10 0.027011 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010174D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985087 6 C s 26 0.106426 6 C s + 30 -0.080903 6 C s 15 0.025153 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.028864D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333018 2 C s 6 0.240142 1 C s + 45 0.239186 10 C s 30 0.198754 6 C s + 11 0.171712 2 C s 10 -0.162017 2 C s + 26 0.113380 6 C s 25 -0.102709 6 C s + 1 -0.099641 1 C s 40 -0.099894 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.901497D-01 + MO Center= -4.8D-01, 7.4D-02, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.475387 1 C s 45 -0.447866 10 C s + 1 -0.155814 1 C s 2 0.147334 1 C s + 40 0.146685 10 C s 41 -0.138484 10 C s + 13 -0.106034 2 C py 23 0.095248 5 H s + 51 -0.091362 12 H s 19 0.087780 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.786491D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416610 6 C s 45 -0.313873 10 C s + 6 -0.268742 1 C s 26 0.172840 6 C s + 25 -0.163910 6 C s 12 0.158533 2 C px + 40 0.102540 10 C s 41 -0.098498 10 C s + 34 0.095253 7 H s 36 0.094431 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207233D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463839 2 C s 30 -0.282844 6 C s + 6 -0.187504 1 C s 45 -0.185098 10 C s + 27 -0.177568 6 C px 3 0.140042 1 C px + 43 -0.140112 10 C py 11 0.138836 2 C s + 10 -0.134527 2 C s 34 -0.127300 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.515314D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.217239 6 C py 3 -0.174254 1 C px + 13 0.158513 2 C py 34 -0.147486 7 H s + 32 0.140277 6 C py 36 0.139768 8 H s + 27 0.137476 6 C px 12 0.121626 2 C px + 42 0.122040 10 C px 35 -0.118910 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.436991D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.197491 1 C py 12 -0.187569 2 C px + 27 0.187402 6 C px 42 -0.186552 10 C px + 23 -0.153706 5 H s 51 -0.147520 12 H s + 8 0.141395 1 C py 46 -0.137151 10 C px + 30 0.124740 6 C s 16 -0.123973 2 C px + + Vector 11 Occ=2.000000D+00 E=-4.298801D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.211687 1 C pz 44 0.211479 10 C pz + 9 0.155776 1 C pz 48 0.156207 10 C pz + 38 -0.139937 9 H s 19 -0.138903 3 H s + 14 0.134692 2 C pz 21 0.135288 4 H s + 49 0.134194 11 H s 4 0.128483 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.841232D-01 + MO Center= -7.3D-01, 2.5D-01, -3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.239448 1 C pz 44 -0.234952 10 C pz + 9 0.191614 1 C pz 48 -0.187730 10 C pz + 38 0.166892 9 H s 19 -0.164294 3 H s + 21 0.158615 4 H s 49 -0.155793 11 H s + 39 0.151831 9 H s 20 -0.149202 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.692193D-01 + MO Center= 5.1D-02, -9.4D-02, 3.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.245217 10 C px 4 0.196144 1 C py + 46 0.192964 10 C px 51 0.174437 12 H s + 23 -0.173310 5 H s 24 -0.163954 5 H s + 52 0.164590 12 H s 8 0.154678 1 C py + 28 -0.153944 6 C py 5 -0.129297 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.650469D-01 + MO Center= -8.1D-02, -2.4D-02, -3.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.229033 2 C px 27 -0.205776 6 C px + 3 -0.203769 1 C px 42 -0.180432 10 C px + 7 -0.157329 1 C px 46 -0.154523 10 C px + 16 0.144078 2 C px 50 0.115454 11 H s + 31 -0.113202 6 C px 22 0.111226 4 H s + + Vector 15 Occ=2.000000D+00 E=-3.342097D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227612 2 C py 43 -0.219312 10 C py + 3 -0.203747 1 C px 47 -0.171372 10 C py + 12 0.157281 2 C px 7 -0.156199 1 C px + 17 0.156899 2 C py 35 0.153385 7 H s + 37 -0.153628 8 H s 4 -0.151316 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416475D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.325883 6 C pz 29 0.300526 6 C pz + 18 0.267084 2 C pz 14 0.262857 2 C pz + 32 0.185046 6 C py 28 0.171351 6 C py + 13 0.155736 2 C py 17 0.154716 2 C py + 20 0.126490 3 H s 39 0.127053 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.556282D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.549288 6 C pz 18 0.522542 2 C pz + 14 0.319239 2 C pz 32 -0.314177 6 C py + 17 0.311452 2 C py 29 -0.293907 6 C pz + 39 0.276591 9 H s 20 0.273727 3 H s + 22 -0.249491 4 H s 50 -0.242739 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199364D-01 + MO Center= -1.9D-01, 2.8D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244397 1 C s 45 1.231562 10 C s + 52 -0.695196 12 H s 24 -0.681255 5 H s + 30 0.659913 6 C s 22 -0.635385 4 H s + 20 -0.626160 3 H s 50 -0.628107 11 H s + 39 -0.616847 9 H s 37 -0.537052 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580417D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.825959 12 H s 46 -0.807806 10 C px + 24 0.745053 5 H s 50 -0.685413 11 H s + 39 -0.663914 9 H s 22 -0.654258 4 H s + 20 -0.606021 3 H s 37 0.536246 8 H s + 8 0.508199 1 C py 7 -0.445535 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.662251D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.011537 7 H s 37 -0.899052 8 H s + 32 0.661337 6 C py 24 0.575134 5 H s + 6 0.550888 1 C s 45 -0.550491 10 C s + 8 0.529442 1 C py 52 -0.429481 12 H s + 22 -0.416322 4 H s 20 -0.413636 3 H s + + Vector 21 Occ=0.000000D+00 E= 1.833496D-01 + MO Center= -5.9D-01, 1.2D-01, -2.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.668915 1 C s 45 -1.602082 10 C s + 24 -0.862827 5 H s 39 0.775920 9 H s + 52 0.777261 12 H s 20 -0.770112 3 H s + 22 -0.735173 4 H s 50 0.728084 11 H s + 7 -0.304905 1 C px 47 -0.299086 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.934439D-01 + MO Center= 8.3D-01, -5.0D-01, 2.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.663458 6 C s 35 -1.001363 7 H s + 37 -0.977661 8 H s 45 -0.819147 10 C s + 6 -0.661117 1 C s 52 0.662309 12 H s + 24 0.640329 5 H s 39 0.549435 9 H s + 20 0.419616 3 H s 8 0.374904 1 C py + + Vector 23 Occ=0.000000D+00 E= 1.981348D-01 + MO Center= -5.7D-01, 9.8D-02, -1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.905581 4 H s 20 0.890152 3 H s + 9 0.851088 1 C pz 50 -0.852285 11 H s + 30 -0.796568 6 C s 39 0.745014 9 H s + 48 0.724441 10 C pz 35 0.497585 7 H s + 47 0.435726 10 C py 37 0.416911 8 H s + + Vector 24 Occ=0.000000D+00 E= 2.041258D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.034118 11 H s 39 -1.020906 9 H s + 20 0.963681 3 H s 22 -0.945197 4 H s + 48 -0.812359 10 C pz 9 0.768224 1 C pz + 47 -0.521037 10 C py 8 0.448770 1 C py + 44 -0.209379 10 C pz 5 0.200434 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.353608D-01 + MO Center= 2.6D-01, -1.2D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.076358 12 H s 24 1.029084 5 H s + 46 0.880441 10 C px 37 0.764890 8 H s + 35 -0.716610 7 H s 8 0.600285 1 C py + 22 -0.537617 4 H s 7 -0.519925 1 C px + 50 0.508417 11 H s 32 -0.482572 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.490428D-01 + MO Center= -2.4D-01, 7.7D-03, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.844891 2 C s 6 -1.118768 1 C s + 45 -1.059905 10 C s 47 0.926969 10 C py + 7 -0.918720 1 C px 30 -0.689419 6 C s + 16 -0.599682 2 C px 8 -0.593728 1 C py + 48 -0.515259 10 C pz 18 -0.311267 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448244D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.804649 2 C py 7 1.300909 1 C px + 16 1.266672 2 C px 32 -1.146897 6 C py + 6 1.121325 1 C s 37 1.114799 8 H s + 45 -1.115439 10 C s 47 1.112673 10 C py + 35 -1.093817 7 H s 18 -0.798905 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.360528D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857455 6 C s 16 -2.559000 2 C px + 31 -2.386349 6 C px 15 -2.329958 2 C s + 18 -1.231019 2 C pz 17 1.202323 2 C py + 32 1.156389 6 C py 33 -1.137130 6 C pz + 8 -0.843845 1 C py 46 0.812549 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489101D-01 + MO Center= -3.7D-01, 8.5D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623351 10 C px 8 0.575425 1 C py + 42 0.469847 10 C px 4 -0.449862 1 C py + 9 -0.365611 1 C pz 23 0.366457 5 H s + 51 0.358062 12 H s 27 -0.299905 6 C px + 5 0.270392 1 C pz 47 -0.265497 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.920247D-01 + MO Center= -1.0D-01, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.941442 1 C px 32 -0.608374 6 C py + 3 -0.602228 1 C px 47 0.584034 10 C py + 31 -0.418065 6 C px 46 -0.416071 10 C px + 48 -0.413960 10 C pz 43 -0.386923 10 C py + 16 0.370523 2 C px 17 0.337496 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017741D-01 + MO Center= 3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.567064 6 C pz 9 0.534135 1 C pz + 33 0.486365 6 C pz 47 0.462681 10 C py + 14 -0.455179 2 C pz 48 0.401846 10 C pz + 13 -0.289547 2 C py 5 -0.267643 1 C pz + 32 0.263996 6 C py 28 -0.257658 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.103269D-01 + MO Center= -6.5D-03, 1.4D-01, -8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.844808 2 C px 47 -0.839461 10 C py + 15 -0.715817 2 C s 7 0.678196 1 C px + 8 0.597459 1 C py 48 0.588486 10 C pz + 43 0.548728 10 C py 3 -0.507626 1 C px + 30 -0.501272 6 C s 18 0.468500 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679354D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882595 1 C pz 48 -0.882011 10 C pz + 8 0.536511 1 C py 44 0.521541 10 C pz + 5 -0.515077 1 C pz 47 -0.510171 10 C py + 19 0.330523 3 H s 38 -0.329470 9 H s + 4 -0.318404 1 C py 21 -0.316253 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127617D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830370 6 C pz 29 -0.722781 6 C pz + 32 0.495925 6 C py 18 -0.449166 2 C pz + 28 -0.433787 6 C py 14 0.403001 2 C pz + 17 -0.328809 2 C py 13 0.254563 2 C py + 38 -0.250100 9 H s 19 -0.244071 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.417567D-01 + MO Center= 2.5D-02, -1.3D-01, 4.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.039590 2 C py 47 0.805501 10 C py + 7 0.677722 1 C px 16 0.641531 2 C px + 13 -0.636836 2 C py 8 0.491135 1 C py + 48 -0.473338 10 C pz 18 -0.457037 2 C pz + 23 0.391497 5 H s 51 -0.373965 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.493579D-01 + MO Center= 1.2D+00, -6.7D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675607 8 H s 31 0.660834 6 C px + 34 -0.582481 7 H s 30 0.511367 6 C s + 7 0.498242 1 C px 12 -0.478241 2 C px + 27 -0.471599 6 C px 46 0.335389 10 C px + 33 0.312518 6 C pz 32 -0.267022 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.002033D-01 + MO Center= -9.9D-02, -2.0D-03, -3.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.725729 2 C px 30 -1.431352 6 C s + 18 1.150491 2 C pz 46 -1.086825 10 C px + 9 -0.832578 1 C pz 6 0.799408 1 C s + 45 0.777842 10 C s 8 0.720382 1 C py + 17 -0.656550 2 C py 24 0.592389 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305882D-01 + MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.162281 10 C pz 9 1.082885 1 C pz + 18 -1.041470 2 C pz 8 0.909772 1 C py + 17 -0.873931 2 C py 47 0.742036 10 C py + 16 0.652250 2 C px 50 -0.619822 11 H s + 22 -0.613567 4 H s 46 -0.536995 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.724396D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960977 2 C px 30 -0.771940 6 C s + 18 0.509401 2 C pz 38 0.496619 9 H s + 46 -0.497114 10 C px 19 0.492434 3 H s + 21 0.486962 4 H s 49 0.487906 11 H s + 17 -0.465905 2 C py 8 0.460317 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938619D-01 + MO Center= 1.1D-01, -1.3D-01, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.322712 10 C px 17 -1.051971 2 C py + 8 0.926414 1 C py 52 -0.776410 12 H s + 24 0.772017 5 H s 16 -0.757926 2 C px + 9 -0.721806 1 C pz 6 -0.708805 1 C s + 35 0.701837 7 H s 37 -0.699574 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043470D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697069 3 H s 18 0.683766 2 C pz + 39 0.640214 9 H s 50 -0.635875 11 H s + 22 -0.602291 4 H s 19 -0.581604 3 H s + 38 -0.567562 9 H s 21 0.551920 4 H s + 49 0.549901 11 H s 14 -0.384418 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053037D+00 + MO Center= 9.2D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.456488 6 C py 35 1.313188 7 H s + 37 -1.290954 8 H s 31 0.950539 6 C px + 46 -0.764070 10 C px 28 -0.725230 6 C py + 33 -0.619049 6 C pz 8 -0.563081 1 C py + 24 -0.508433 5 H s 22 0.502311 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077455D+00 + MO Center= -9.7D-01, 3.6D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.997877 9 H s 20 0.991958 3 H s + 50 0.930126 11 H s 22 -0.917198 4 H s + 38 0.618449 9 H s 19 -0.603991 3 H s + 9 0.588640 1 C pz 48 -0.570707 10 C pz + 49 -0.558351 11 H s 21 0.549718 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086607D+00 + MO Center= -1.1D-01, -1.2D-01, 4.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.796954 5 H s 51 -0.742231 12 H s + 24 -0.613162 5 H s 32 -0.581107 6 C py + 52 0.547258 12 H s 17 -0.503869 2 C py + 46 0.442159 10 C px 31 -0.432653 6 C px + 16 -0.400207 2 C px 7 -0.387512 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110323D+00 + MO Center= 3.4D-01, -1.8D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942274 12 H s 24 0.935496 5 H s + 51 -0.781851 12 H s 23 -0.738591 5 H s + 31 0.667812 6 C px 37 -0.648136 8 H s + 35 -0.606133 7 H s 27 -0.413196 6 C px + 30 0.393314 6 C s 6 -0.344084 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145339D+00 + MO Center= -6.7D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.849610 12 H s 8 0.802830 1 C py + 24 0.777471 5 H s 47 0.756824 10 C py + 46 0.634606 10 C px 45 0.571262 10 C s + 6 -0.543897 1 C s 21 -0.493231 4 H s + 49 0.491316 11 H s 19 -0.488127 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.167275D+00 + MO Center= 2.5D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738502 2 C px 30 -1.656670 6 C s + 31 1.394753 6 C px 17 -1.336688 2 C py + 18 1.336606 2 C pz 35 -0.725614 7 H s + 37 -0.723985 8 H s 15 0.717136 2 C s + 6 0.681673 1 C s 45 0.684143 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423556D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288373 6 C s 26 -1.248557 6 C s + 11 -0.931088 2 C s 15 0.904446 2 C s + 16 -0.797099 2 C px 37 -0.613721 8 H s + 35 -0.600527 7 H s 2 -0.540544 1 C s + 41 -0.542997 10 C s 45 0.522843 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513499D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.093675 2 C py 16 2.184410 2 C px + 32 -2.193601 6 C py 31 -1.450077 6 C px + 45 -1.411197 10 C s 6 1.349403 1 C s + 18 -1.355319 2 C pz 33 0.977402 6 C pz + 7 0.863935 1 C px 35 -0.756336 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742356D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.730686 6 C s 6 -1.941161 1 C s + 45 -1.866657 10 C s 15 -1.794269 2 C s + 16 -1.704098 2 C px 26 -1.312113 6 C s + 41 0.954177 10 C s 2 0.931377 1 C s + 31 -0.928778 6 C px 18 -0.752832 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912060D+00 + MO Center= 4.2D-02, -8.7D-02, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938346 2 C s 45 -2.725304 10 C s + 6 -2.644874 1 C s 30 -2.181392 6 C s + 11 -1.623086 2 C s 41 0.969126 10 C s + 2 0.943643 1 C s 7 -0.605103 1 C px + 31 0.574629 6 C px 52 0.500067 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034566D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.089379 1 C s 45 -4.007893 10 C s + 17 2.222961 2 C py 16 1.602407 2 C px + 2 -1.504927 1 C s 41 1.477595 10 C s + 18 -0.973262 2 C pz 32 -0.870738 6 C py + 7 0.759089 1 C px 47 0.717399 10 C py + + + center of mass + -------------- + x = 0.16510238 y = -0.23908871 z = 0.08349319 + + moments of inertia (a.u.) + ------------------ + 216.018079352248 -22.646404773785 -23.736217214891 + -22.646404773785 251.127835550122 78.979907377927 + -23.736217214891 78.979907377927 341.511451548587 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.160075 -2.138813 -2.138813 4.117550 + 1 0 1 0 0.068462 3.581504 3.581504 -7.094546 + 1 0 0 1 -0.096967 -1.048316 -1.048316 1.999664 + + 2 2 0 0 -19.107695 -70.956541 -70.956541 122.805386 + 2 1 1 0 0.284784 -6.958456 -6.958456 14.201696 + 2 1 0 1 0.184351 -7.189331 -7.189331 14.563013 + 2 0 2 0 -19.403529 -61.062533 -61.062533 102.721537 + 2 0 1 1 -0.799311 24.756695 24.756695 -50.312701 + 2 0 0 2 -20.396674 -32.033019 -32.033019 43.669364 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.244753 -1.567229 0.357958 0.000003 0.000219 0.000161 + 2 C 0.324391 -0.313428 0.188308 -0.000387 0.000056 0.000499 + 3 H -2.943000 -2.000568 -1.547564 0.000604 0.000499 0.000098 + 4 H -3.625106 -0.293147 1.240019 -0.000290 0.000080 -0.000379 + 5 H -2.167282 -3.321536 1.447428 -0.000063 0.000130 -0.000185 + 6 C 2.412730 -1.314661 1.186927 -0.000246 -0.000004 0.000377 + 7 H 2.399533 -3.100131 2.198968 0.000968 -0.000528 -0.000164 + 8 H 4.231445 -0.384299 0.996447 -0.000297 0.000082 -0.000548 + 9 H -0.211230 1.805155 -3.250299 0.000208 -0.000362 0.000186 + 10 C 0.365394 2.144785 -1.285434 -0.000211 -0.000244 0.000239 + 11 H -0.965552 3.516822 -0.479294 0.000201 0.000287 -0.000414 + 12 H 2.252172 2.986355 -1.292596 -0.000489 -0.000213 0.000133 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -156.37313460866216 + neb: running bead 9 + + NWChem DFT Module + ----------------- + + + Isobutene rearrangement - NEB calculations + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Isobutene rearrangement - NEB calculations + + Time after variat. SCF: 133.7 + Time prior to 1st pass: 133.7 + + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 7237499 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -156.3732142639 -2.76D+02 8.76D-06 5.25D-08 133.8 + d= 0,ls=0.0,diis 2 -156.3732142482 1.57D-08 5.66D-06 1.70D-07 133.8 + + + Total DFT energy = -156.373214248161 + One electron energy = -444.558740215568 + Coulomb energy = 193.544337722441 + Exchange-Corr. energy = -24.589036338999 + Nuclear repulsion energy = 119.230224583965 + + Numeric. integr. density = 31.999995472773 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.013008D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.985519 2 C s 11 0.109941 2 C s + 15 -0.094812 2 C s 30 0.033063 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.011306D+01 + MO Center= -6.8D-01, -1.1D-01, -1.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.784822 1 C s 40 -0.597865 10 C s + 2 0.090907 1 C s 6 -0.079918 1 C s + 41 -0.069988 10 C s 45 0.063427 10 C s + + Vector 3 Occ=2.000000D+00 E=-1.011254D+01 + MO Center= -3.1D-01, 4.1D-01, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.784096 10 C s 1 0.596921 1 C s + 41 0.088095 10 C s 45 -0.070188 10 C s + 2 0.066332 1 C s 6 -0.051008 1 C s + 10 0.027781 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.010170D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985091 6 C s 26 0.106429 6 C s + 30 -0.080912 6 C s 15 0.025157 2 C s + + Vector 5 Occ=2.000000D+00 E=-8.028013D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.333078 2 C s 6 0.239825 1 C s + 45 0.239264 10 C s 30 0.198966 6 C s + 11 0.171755 2 C s 10 -0.162035 2 C s + 26 0.113616 6 C s 25 -0.102920 6 C s + 1 -0.099600 1 C s 40 -0.099720 10 C s + + Vector 6 Occ=2.000000D+00 E=-6.902004D-01 + MO Center= -4.6D-01, 9.9D-02, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.469102 1 C s 45 -0.454504 10 C s + 1 -0.153770 1 C s 40 0.148929 10 C s + 2 0.145388 1 C s 41 -0.140696 10 C s + 13 -0.108001 2 C py 23 0.094349 5 H s + 51 -0.092307 12 H s 19 0.086334 3 H s + + Vector 7 Occ=2.000000D+00 E=-6.785417D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.416789 6 C s 45 -0.304017 10 C s + 6 -0.280069 1 C s 26 0.172824 6 C s + 25 -0.163913 6 C s 12 0.159909 2 C px + 40 0.099375 10 C s 34 0.095126 7 H s + 41 -0.095537 10 C s 36 0.094692 8 H s + + Vector 8 Occ=2.000000D+00 E=-5.207184D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463913 2 C s 30 -0.283065 6 C s + 6 -0.186768 1 C s 45 -0.185423 10 C s + 27 -0.176909 6 C px 43 -0.140321 10 C py + 3 0.139613 1 C px 11 0.138874 2 C s + 10 -0.134556 2 C s 34 -0.126931 7 H s + + Vector 9 Occ=2.000000D+00 E=-4.516513D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.214756 6 C py 3 -0.173878 1 C px + 13 0.160359 2 C py 34 -0.145674 7 H s + 27 0.142679 6 C px 36 0.141748 8 H s + 32 0.138737 6 C py 42 0.118148 10 C px + 12 0.117552 2 C px 35 -0.117646 7 H s + + Vector 10 Occ=2.000000D+00 E=-4.435206D-01 + MO Center= 1.7D-01, -1.8D-01, 9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.196546 1 C py 12 -0.190731 2 C px + 42 -0.190444 10 C px 27 0.183938 6 C px + 23 -0.152296 5 H s 51 -0.148998 12 H s + 8 0.140685 1 C py 46 -0.139985 10 C px + 16 -0.126124 2 C px 30 0.124708 6 C s + + Vector 11 Occ=2.000000D+00 E=-4.297664D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.212496 1 C pz 44 0.212220 10 C pz + 9 0.156533 1 C pz 48 0.156692 10 C pz + 38 -0.138593 9 H s 19 -0.137885 3 H s + 21 0.136381 4 H s 14 0.134974 2 C pz + 49 0.135586 11 H s 4 0.127524 1 C py + + Vector 12 Occ=2.000000D+00 E=-3.842040D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.238142 1 C pz 44 -0.236103 10 C pz + 9 0.190604 1 C pz 48 -0.188808 10 C pz + 38 0.164496 9 H s 19 -0.162582 3 H s + 21 0.160458 4 H s 49 -0.158574 11 H s + 39 0.149621 9 H s 20 -0.147674 3 H s + + Vector 13 Occ=2.000000D+00 E=-3.691790D-01 + MO Center= 5.3D-02, -1.0D-01, 3.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.244779 10 C px 4 0.195585 1 C py + 46 0.192671 10 C px 23 -0.173775 5 H s + 51 0.174509 12 H s 24 -0.164375 5 H s + 52 0.164837 12 H s 8 0.154260 1 C py + 28 -0.154336 6 C py 5 -0.131211 1 C pz + + Vector 14 Occ=2.000000D+00 E=-3.648666D-01 + MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.227956 2 C px 3 -0.203967 1 C px + 27 -0.204818 6 C px 42 -0.179359 10 C px + 7 -0.157749 1 C px 46 -0.153643 10 C px + 16 0.143398 2 C px 31 -0.112715 6 C px + 50 0.112658 11 H s 14 0.111559 2 C pz + + Vector 15 Occ=2.000000D+00 E=-3.343593D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.227331 2 C py 43 -0.220526 10 C py + 3 -0.204764 1 C px 47 -0.172386 10 C py + 12 0.157935 2 C px 7 -0.156895 1 C px + 17 0.156854 2 C py 35 0.153421 7 H s + 37 -0.153566 8 H s 4 -0.149961 1 C py + + Vector 16 Occ=2.000000D+00 E=-2.416871D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.323402 6 C pz 29 0.298435 6 C pz + 18 0.265611 2 C pz 14 0.262668 2 C pz + 32 0.187798 6 C py 28 0.173651 6 C py + 13 0.155850 2 C py 17 0.155916 2 C py + 20 0.125747 3 H s 39 0.126194 9 H s + + Vector 17 Occ=0.000000D+00 E= 3.563609D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.546337 6 C pz 18 0.523291 2 C pz + 14 0.318619 2 C pz 32 -0.318259 6 C py + 17 0.311249 2 C py 29 -0.292789 6 C pz + 39 0.268627 9 H s 20 0.266341 3 H s + 22 -0.255455 4 H s 50 -0.251213 11 H s + + Vector 18 Occ=0.000000D+00 E= 1.199622D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.240868 1 C s 45 1.234040 10 C s + 52 -0.695790 12 H s 24 -0.688129 5 H s + 30 0.661265 6 C s 22 -0.628106 4 H s + 20 -0.624351 3 H s 50 -0.624757 11 H s + 39 -0.618707 9 H s 37 -0.532101 8 H s + + Vector 19 Occ=0.000000D+00 E= 1.580359D-01 + MO Center= -2.1D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.806703 12 H s 46 -0.798177 10 C px + 24 0.761621 5 H s 50 -0.672229 11 H s + 39 -0.666329 9 H s 22 -0.657283 4 H s + 20 -0.630449 3 H s 8 0.523359 1 C py + 37 0.499770 8 H s 7 -0.445125 1 C px + + Vector 20 Occ=0.000000D+00 E= 1.660766D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.987212 7 H s 37 -0.926013 8 H s + 32 0.651676 6 C py 24 0.549282 5 H s + 6 0.545881 1 C s 45 -0.545262 10 C s + 8 0.514234 1 C py 52 -0.467994 12 H s + 31 0.418309 6 C px 46 0.407324 10 C px + + Vector 21 Occ=0.000000D+00 E= 1.831655D-01 + MO Center= -5.8D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.655576 1 C s 45 -1.619903 10 C s + 24 -0.839603 5 H s 52 0.794352 12 H s + 39 0.768674 9 H s 20 -0.760689 3 H s + 22 -0.749508 4 H s 50 0.740277 11 H s + 7 -0.310033 1 C px 47 -0.307356 10 C py + + Vector 22 Occ=0.000000D+00 E= 1.941758D-01 + MO Center= 1.0D+00, -6.0D-01, 4.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.785504 6 C s 35 -1.066077 7 H s + 37 -1.047046 8 H s 45 -0.833354 10 C s + 6 -0.746767 1 C s 52 0.701194 12 H s + 24 0.689761 5 H s 39 0.374579 9 H s + 16 -0.334618 2 C px 18 -0.305994 2 C pz + + Vector 23 Occ=0.000000D+00 E= 1.977304D-01 + MO Center= -7.5D-01, 2.4D-01, -2.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.940091 4 H s 20 0.919644 3 H s + 50 -0.911625 11 H s 9 0.856792 1 C pz + 39 0.853567 9 H s 48 0.791079 10 C pz + 30 -0.479242 6 C s 47 0.472722 10 C py + 8 0.446986 1 C py 18 -0.419625 2 C pz + + Vector 24 Occ=0.000000D+00 E= 2.038951D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.014565 11 H s 39 -1.005941 9 H s + 20 0.980112 3 H s 22 -0.967801 4 H s + 48 -0.804366 10 C pz 9 0.784728 1 C pz + 47 -0.500051 10 C py 8 0.462193 1 C py + 44 -0.207797 10 C pz 5 0.204259 1 C pz + + Vector 25 Occ=0.000000D+00 E= 2.354255D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.065571 12 H s 24 1.039904 5 H s + 46 0.878564 10 C px 37 0.758221 8 H s + 35 -0.731533 7 H s 8 0.588753 1 C py + 7 -0.537271 1 C px 22 -0.516279 4 H s + 50 0.497628 11 H s 32 -0.486663 6 C py + + Vector 26 Occ=0.000000D+00 E= 2.488349D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.842623 2 C s 6 -1.101612 1 C s + 45 -1.069108 10 C s 47 0.933424 10 C py + 7 -0.904599 1 C px 30 -0.694113 6 C s + 8 -0.603315 1 C py 16 -0.593606 2 C px + 48 -0.517949 10 C pz 18 -0.301572 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448254D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.808159 2 C py 7 1.302399 1 C px + 16 1.266606 2 C px 32 -1.143989 6 C py + 6 1.122491 1 C s 45 -1.118957 10 C s + 37 1.110426 8 H s 47 1.111578 10 C py + 35 -1.099175 7 H s 18 -0.800476 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363272D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853626 6 C s 16 -2.543476 2 C px + 31 -2.379282 6 C px 15 -2.333980 2 C s + 18 -1.246865 2 C pz 17 1.203450 2 C py + 33 -1.161751 6 C pz 32 1.143955 6 C py + 8 -0.838128 1 C py 46 0.811846 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486653D-01 + MO Center= -3.8D-01, 9.0D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629548 10 C px 8 0.580070 1 C py + 42 0.471935 10 C px 4 -0.453562 1 C py + 23 0.364089 5 H s 9 -0.361485 1 C pz + 51 0.359670 12 H s 27 -0.293288 6 C px + 5 0.269455 1 C pz 15 -0.264875 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923499D-01 + MO Center= -5.6D-02, -1.6D-01, 2.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.913356 1 C px 47 0.622485 10 C py + 32 -0.607408 6 C py 3 -0.579321 1 C px + 48 -0.437667 10 C pz 31 -0.423000 6 C px + 43 -0.412008 10 C py 46 -0.399200 10 C px + 17 0.363470 2 C py 16 0.326462 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.019034D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.550639 6 C pz 9 0.517961 1 C pz + 33 0.483900 6 C pz 14 -0.468525 2 C pz + 48 0.460028 10 C pz 47 0.371442 10 C py + 28 -0.292134 6 C py 13 -0.288861 2 C py + 32 0.285191 6 C py 5 -0.267182 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.101777D-01 + MO Center= -6.4D-02, 6.9D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.878260 2 C px 47 -0.854561 10 C py + 7 0.737638 1 C px 15 -0.722323 2 C s + 8 0.583514 1 C py 43 0.553586 10 C py + 3 -0.545985 1 C px 48 0.530876 10 C pz + 30 -0.515015 6 C s 18 0.463593 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680650D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883962 1 C pz 48 -0.882867 10 C pz + 8 0.530151 1 C py 44 0.518511 10 C pz + 5 -0.515832 1 C pz 47 -0.516857 10 C py + 19 0.325443 3 H s 38 -0.325507 9 H s + 21 -0.319422 4 H s 4 -0.311741 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.129104D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833108 6 C pz 29 -0.724556 6 C pz + 32 0.496355 6 C py 18 -0.476435 2 C pz + 28 -0.432579 6 C py 14 0.412142 2 C pz + 17 -0.312412 2 C py 13 0.251779 2 C py + 38 -0.246823 9 H s 19 -0.243269 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.422036D-01 + MO Center= -2.2D-02, -9.6D-02, 4.0D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043206 2 C py 47 0.807004 10 C py + 7 0.713847 1 C px 16 0.681174 2 C px + 13 -0.626588 2 C py 8 0.501674 1 C py + 18 -0.460338 2 C pz 48 -0.462638 10 C pz + 23 0.396487 5 H s 51 -0.386479 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.489419D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670677 8 H s 31 0.665124 6 C px + 34 -0.614492 7 H s 30 0.522402 6 C s + 27 -0.473468 6 C px 12 -0.442446 2 C px + 7 0.433927 1 C px 33 0.321230 6 C pz + 46 0.321689 10 C px 32 -0.289782 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008849D-01 + MO Center= -1.1D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.778899 2 C px 30 -1.461246 6 C s + 46 -1.141098 10 C px 18 1.029891 2 C pz + 6 0.803577 1 C s 8 0.790445 1 C py + 45 0.790286 10 C s 17 -0.762631 2 C py + 9 -0.734856 1 C pz 24 0.603032 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.302002D-01 + MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.210034 10 C pz 9 1.171573 1 C pz + 18 -1.151987 2 C pz 8 0.825339 1 C py + 17 -0.807109 2 C py 47 0.745045 10 C py + 50 -0.585610 11 H s 22 -0.582385 4 H s + 14 0.543294 2 C pz 39 0.514860 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.721683D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.963823 2 C px 30 -0.770445 6 C s + 46 -0.504733 10 C px 18 0.496478 2 C pz + 38 0.493893 9 H s 19 0.491308 3 H s + 21 0.488665 4 H s 49 0.489368 11 H s + 17 -0.464610 2 C py 8 0.455717 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939512D-01 + MO Center= 1.1D-01, -1.3D-01, 3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324878 10 C px 17 -1.054339 2 C py + 8 0.933460 1 C py 24 0.772688 5 H s + 52 -0.774591 12 H s 16 -0.746727 2 C px + 9 -0.711269 1 C pz 6 -0.706388 1 C s + 35 0.698602 7 H s 37 -0.697509 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043773D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.677844 2 C pz 20 0.677566 3 H s + 50 -0.645255 11 H s 39 0.638974 9 H s + 22 -0.623103 4 H s 19 -0.574933 3 H s + 38 -0.565975 9 H s 21 0.559527 4 H s + 49 0.558163 11 H s 14 -0.382687 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053069D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.454556 6 C py 35 1.315225 7 H s + 37 -1.303804 8 H s 31 0.978248 6 C px + 46 -0.762254 10 C px 28 -0.724012 6 C py + 33 -0.625806 6 C pz 8 -0.551553 1 C py + 24 -0.502559 5 H s 52 0.493035 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077177D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977365 3 H s 39 -0.980038 9 H s + 50 0.946623 11 H s 22 -0.938961 4 H s + 38 0.603026 9 H s 19 -0.594430 3 H s + 9 0.591227 1 C pz 48 -0.579398 10 C pz + 49 -0.572096 11 H s 21 0.567971 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086050D+00 + MO Center= -9.3D-02, -8.5D-02, 3.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.781059 5 H s 51 -0.754492 12 H s + 24 -0.593748 5 H s 32 -0.574293 6 C py + 52 0.561640 12 H s 17 -0.514130 2 C py + 46 0.441174 10 C px 31 -0.414573 6 C px + 16 -0.385496 2 C px 7 -0.375419 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110155D+00 + MO Center= 3.2D-01, -2.1D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.941228 5 H s 52 0.941882 12 H s + 51 -0.772611 12 H s 23 -0.753006 5 H s + 31 0.656433 6 C px 37 -0.636239 8 H s + 35 -0.612462 7 H s 27 -0.409006 6 C px + 30 0.398957 6 C s 6 -0.327801 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144314D+00 + MO Center= -6.7D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.838315 12 H s 8 0.804759 1 C py + 24 0.797550 5 H s 47 0.740600 10 C py + 46 0.627895 10 C px 45 0.558559 10 C s + 6 -0.542843 1 C s 19 -0.485610 3 H s + 21 -0.486012 4 H s 49 0.485979 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167290D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736176 2 C px 30 -1.654406 6 C s + 31 1.394334 6 C px 18 1.352385 2 C pz + 17 -1.321470 2 C py 35 -0.729258 7 H s + 37 -0.728678 8 H s 15 0.718866 2 C s + 6 0.675549 1 C s 33 0.677887 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423280D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283756 6 C s 26 -1.248615 6 C s + 11 -0.930648 2 C s 15 0.904415 2 C s + 16 -0.784933 2 C px 37 -0.611509 8 H s + 35 -0.604397 7 H s 2 -0.541301 1 C s + 41 -0.542596 10 C s 45 0.519372 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514853D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.100130 2 C py 16 2.178097 2 C px + 32 -2.180564 6 C py 31 -1.479230 6 C px + 45 -1.396058 10 C s 6 1.363565 1 C s + 18 -1.364317 2 C pz 33 0.968938 6 C pz + 7 0.866652 1 C px 35 -0.745199 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742879D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.740758 6 C s 6 -1.916119 1 C s + 45 -1.876781 10 C s 15 -1.809804 2 C s + 16 -1.675104 2 C px 26 -1.314176 6 C s + 31 -0.952143 6 C px 41 0.946560 10 C s + 2 0.934028 1 C s 18 -0.785465 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912464D+00 + MO Center= 3.7D-02, -9.3D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932815 2 C s 45 -2.711039 10 C s + 6 -2.668560 1 C s 30 -2.171665 6 C s + 11 -1.621050 2 C s 41 0.966028 10 C s + 2 0.952773 1 C s 7 -0.608896 1 C px + 31 0.574386 6 C px 52 0.499377 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033119D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.074153 1 C s 45 -4.030498 10 C s + 17 2.239189 2 C py 16 1.591581 2 C px + 2 -1.497766 1 C s 41 1.483137 10 C s + 18 -0.985573 2 C pz 32 -0.867136 6 C py + 7 0.756600 1 C px 47 0.722335 10 C py + + + center of mass + -------------- + x = 0.16594454 y = -0.23976883 z = 0.07984059 + + moments of inertia (a.u.) + ------------------ + 216.727603605402 -23.023162657489 -23.947901575601 + -23.023162657489 251.031104820803 79.268102908011 + -23.947901575601 79.268102908011 341.204058997604 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 + + 1 1 0 0 -0.161222 -2.147939 -2.147939 4.134656 + 1 0 1 0 0.073072 3.591400 3.591400 -7.109727 + 1 0 0 1 -0.088844 -1.005720 -1.005720 1.922596 + + 2 2 0 0 -19.113628 -70.784136 -70.784136 122.454643 + 2 1 1 0 0.300702 -7.074537 -7.074537 14.449775 + 2 1 0 1 0.198715 -7.251835 -7.251835 14.702386 + 2 0 2 0 -19.415907 -61.145897 -61.145897 102.875886 + 2 0 1 1 -0.805004 24.840450 24.840450 -50.485905 + 2 0 0 2 -20.377019 -32.176396 -32.176396 43.975774 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Isobutene rearrangement - NEB calculations + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -2.240770 -1.572550 0.354409 0.000064 0.000142 0.000076 + 2 C 0.327638 -0.316505 0.173185 -0.000242 0.000028 0.000234 + 3 H -2.966000 -1.992272 -1.544136 0.000315 0.000276 0.000086 + 4 H -3.608273 -0.306475 1.267661 -0.000124 0.000023 -0.000206 + 5 H -2.149936 -3.335133 1.429983 -0.000053 0.000091 -0.000121 + 6 C 2.409265 -1.311858 1.191141 -0.000155 -0.000001 0.000179 + 7 H 2.377692 -3.088778 2.216920 0.000553 -0.000243 -0.000072 + 8 H 4.231499 -0.384927 1.019766 -0.000184 0.000011 -0.000260 + 9 H -0.249448 1.828577 -3.248736 0.000127 -0.000148 0.000082 + 10 C 0.366664 2.146546 -1.292326 -0.000114 -0.000188 0.000161 + 11 H -0.938162 3.522796 -0.450419 0.000132 0.000130 -0.000228 + 12 H 2.260505 2.972690 -1.326892 -0.000318 -0.000122 0.000067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -156.37321424816071 + neb: imax,Gmax= 134 7.3143907006582524E-003 neb: Path Energy # 5 - ---------------------------- - neb: 1 -156.37324321788495 - neb: 2 -156.37108597168543 - neb: 3 -156.36198550662678 - neb: 4 -156.32553648266634 - neb: 5 -156.23161063973137 - neb: 6 -156.22944851020384 - neb: 7 -156.32377419779272 - neb: 8 -156.36174493860165 - neb: 9 -156.37107796278107 - neb: 10 -156.37318706516635 + neb: ---------------------------- + neb: 1 -156.36598747812050 + neb: 2 -156.36932465120378 + neb: 3 -156.37128054122786 + neb: 4 -156.37230064930662 + neb: 5 -156.37265811508038 + neb: 6 -156.37285563978548 + neb: 7 -156.37301390842629 + neb: 8 -156.37313460866216 + neb: 9 -156.37321424816071 + neb: 10 -156.37324210601236 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.156E+03 * + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : + neb: : + neb: : * + neb: : + neb: : + neb: : * * + neb: : * * + neb: -0.156E+03 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.550E+01 0.100E+02 + neb: Path - - XYZ FILE for bead_list:bead_list + XYZ FILE for bead_list:bead ------------------------------------------ 12 - energy= -156.37324321788495 -C -1.300280 -0.634751 0.116911 -C 0.005174 0.129343 0.001902 -H -1.454897 -1.265552 -0.768832 -H -2.152852 0.043728 0.214701 -H -1.280033 -1.299489 0.991016 -C 1.245583 -0.732863 -0.136895 -H 1.348056 -1.399920 0.729643 -H 2.149766 -0.122068 -0.215375 -H 1.173544 -1.367715 -1.030273 -C 0.058497 1.462640 0.021371 -H -0.837380 2.067801 0.121336 -H 0.999949 1.996997 -0.061952 +energy= -156.365987 +C -1.196454 -0.819891 0.188496 +C 0.159415 -0.148215 0.143678 +H -1.535961 -1.108139 -0.819209 +H -1.952773 -0.140405 0.597525 +H -1.154383 -1.718872 0.803747 +C 1.279547 -0.697498 0.596071 +H 1.263918 -1.621257 1.151172 +H 2.229169 -0.186928 0.476989 +H 0.032117 0.723645 -1.643164 +C 0.197882 1.130242 -0.637214 +H -0.546717 1.853230 -0.264074 +H 1.179367 1.612240 -0.610464 12 - energy= -156.37108597168543 -C -1.297270 -0.658312 0.144232 -C -0.006728 0.135207 0.085563 -H -1.454825 -1.188908 -0.807633 -H -2.154353 -0.004872 0.318910 -H -1.256033 -1.424962 0.928490 -C 1.230042 -0.707420 -0.105245 -H 1.295605 -1.515290 0.630888 -H 2.147787 -0.114224 -0.061320 -H 1.135653 -1.144298 -1.103845 -C 0.058455 1.464305 0.018353 -H -0.826284 2.089426 0.059252 -H 1.020709 1.950189 -0.125038 +energy= -156.369325 +C -1.196384 -0.820701 0.192429 +C 0.161032 -0.150357 0.145821 +H -1.530513 -1.102378 -0.818896 +H -1.954057 -0.140052 0.599551 +H -1.159264 -1.723558 0.804009 +C 1.280180 -0.696436 0.610323 +H 1.271004 -1.633331 1.147889 +H 2.231613 -0.189915 0.480439 +H 0.012980 0.774680 -1.664929 +C 0.199503 1.127201 -0.643742 +H -0.552280 1.846055 -0.286913 +H 1.179789 1.611147 -0.610604 12 - energy= -156.36198550662678 -C -1.295293 -0.676020 0.162468 -C -0.019020 0.145594 0.167742 -H -1.475809 -1.102687 -0.841106 -H -2.148258 -0.050694 0.424312 -H -1.227703 -1.530431 0.848866 -C 1.218633 -0.672938 -0.065599 -H 1.255900 -1.590014 0.534630 -H 2.148130 -0.113205 0.073677 -H 1.061583 -0.852087 -1.133043 -C 0.056201 1.465906 0.015105 -H -0.819167 2.100892 0.023386 -H 1.033320 1.914436 -0.166859 +energy= -156.371281 +C -1.195077 -0.820933 0.194890 +C 0.162758 -0.151579 0.141353 +H -1.522432 -1.097189 -0.818909 +H -1.954208 -0.139890 0.599934 +H -1.164426 -1.726165 0.804726 +C 1.280653 -0.695434 0.617142 +H 1.280946 -1.642367 1.141271 +H 2.234489 -0.194304 0.482981 +H 0.001943 0.824785 -1.688244 +C 0.198478 1.128526 -0.653331 +H -0.561334 1.842476 -0.309541 +H 1.176585 1.615725 -0.609517 12 - energy= -156.32553648266634 -C -1.291310 -0.683466 0.162290 -C -0.024836 0.157229 0.206451 -H -1.529198 -1.030155 -0.862151 -H -2.117660 -0.071290 0.514343 -H -1.196843 -1.588570 0.776987 -C 1.222036 -0.645994 -0.029851 -H 1.243912 -1.617787 0.504223 -H 2.155899 -0.107923 0.161270 -H 0.880685 -0.456472 -1.088409 -C 0.049926 1.468897 -0.022608 -H -0.822177 2.096323 0.021559 -H 1.034332 1.914641 -0.182852 +energy= -156.372301 +C -1.194247 -0.821143 0.195663 +C 0.164477 -0.154141 0.134823 +H -1.515050 -1.088409 -0.820987 +H -1.952843 -0.139465 0.601688 +H -1.171082 -1.729928 0.802062 +C 1.279164 -0.696973 0.625165 +H 1.288235 -1.651238 1.140597 +H 2.236297 -0.201493 0.495165 +H -0.008012 0.877054 -1.708842 +C 0.197307 1.132206 -0.661625 +H -0.565003 1.844093 -0.320820 +H 1.175120 1.618241 -0.608093 12 - energy= -156.23161063973137 -C -1.290738 -0.688152 0.158507 -C 0.010962 0.114228 0.148411 -H -1.580463 -1.014579 -0.853005 -H -2.084538 -0.051868 0.548015 -H -1.198954 -1.589062 0.775364 -C 1.253236 -0.673899 0.065449 -H 1.266056 -1.656002 0.568639 -H 2.177235 -0.107012 0.156222 -H 0.592504 -0.076998 -1.078665 -C 0.050234 1.459195 -0.111699 -H -0.825144 2.061156 0.023742 -H 1.028670 1.932253 -0.177040 +energy= -156.372658 +C -1.193839 -0.822087 0.194757 +C 0.165616 -0.157187 0.123895 +H -1.521421 -1.078483 -0.821722 +H -1.946475 -0.140357 0.612505 +H -1.170155 -1.735829 0.794650 +C 1.278116 -0.696412 0.626602 +H 1.289780 -1.652127 1.142458 +H 2.237083 -0.202988 0.501570 +H -0.036947 0.913263 -1.722584 +C 0.193710 1.134059 -0.671825 +H -0.557958 1.848849 -0.313993 +H 1.176401 1.610664 -0.626755 12 - energy= -156.22944851020384 -C -1.285355 -0.697427 0.159763 -C 0.073111 0.005707 0.161299 -H -1.585769 -1.005230 -0.854041 -H -2.073744 -0.042161 0.546009 -H -1.213135 -1.592587 0.776614 -C 1.260983 -0.681244 0.211859 -H 1.293574 -1.681008 0.596705 -H 2.179560 -0.102272 0.132323 -H 0.379140 0.297692 -1.133676 -C 0.070355 1.419389 -0.247986 -H -0.816211 2.019863 0.008358 -H 1.020246 1.939656 -0.154226 +energy= -156.372856 +C -1.192217 -0.824279 0.193030 +C 0.167454 -0.160467 0.115283 +H -1.533138 -1.070724 -0.821351 +H -1.937333 -0.144207 0.626852 +H -1.163511 -1.743142 0.785027 +C 1.277853 -0.696165 0.626852 +H 1.285331 -1.649025 1.148561 +H 2.237783 -0.202669 0.509012 +H -0.065188 0.930190 -1.723670 +C 0.192592 1.134267 -0.675594 +H -0.542881 1.853576 -0.293544 +H 1.181341 1.599407 -0.647142 12 - energy= -156.32377419779272 -C -1.281666 -0.699149 0.164475 -C 0.085034 -0.034122 0.234077 -H -1.571330 -0.956712 -0.872566 -H -2.072520 -0.040595 0.547208 -H -1.242224 -1.618106 0.743835 -C 1.258096 -0.666378 0.301315 -H 1.324750 -1.696554 0.603871 -H 2.170608 -0.092372 0.123737 -H 0.211694 0.723942 -1.264665 -C 0.092138 1.356493 -0.332574 -H -0.784777 1.968783 -0.040036 -H 1.009718 1.923840 -0.146645 +energy= -156.373014 +C -1.190169 -0.826517 0.191241 +C 0.169538 -0.163219 0.107542 +H -1.545235 -1.064124 -0.820367 +H -1.927861 -0.148931 0.641385 +H -1.155584 -1.750160 0.775513 +C 1.277460 -0.695916 0.627374 +H 1.278343 -1.644859 1.156023 +H 2.238480 -0.202667 0.517691 +H -0.089454 0.942779 -1.721914 +C 0.192795 1.134585 -0.677827 +H -0.526641 1.857781 -0.272697 +H 1.186780 1.589276 -0.665965 12 - energy= -156.36174493860165 -C -1.278279 -0.704683 0.164044 -C 0.084858 -0.032058 0.192028 -H -1.606143 -0.873474 -0.878741 -H -2.050288 -0.075115 0.627251 -H -1.233986 -1.671594 0.665659 -C 1.255419 -0.650645 0.336858 -H 1.329802 -1.696042 0.606520 -H 2.170375 -0.090875 0.136284 -H -0.014984 1.061236 -1.433260 -C 0.077836 1.356704 -0.382789 -H -0.753863 1.972409 -0.019691 -H 1.017827 1.899287 -0.238375 +energy= -156.373135 +C -1.187872 -0.829341 0.189423 +C 0.171660 -0.165859 0.099648 +H -1.557368 -1.058655 -0.818935 +H -1.918323 -0.155127 0.656190 +H -1.146876 -1.757680 0.765945 +C 1.276761 -0.695689 0.628094 +H 1.269778 -1.640518 1.163643 +H 2.239183 -0.203362 0.527297 +H -0.111778 0.955247 -1.719984 +C 0.193358 1.134971 -0.680222 +H -0.510948 1.861021 -0.253631 +H 1.191797 1.580310 -0.684012 12 - energy= -156.37107796278107 -C -1.262740 -0.720144 0.149404 -C 0.092911 -0.036019 0.106704 -H -1.672438 -0.808899 -0.870086 -H -1.987505 -0.132366 0.729488 -H -1.186682 -1.723750 0.575185 -C 1.254777 -0.646956 0.339833 -H 1.311259 -1.687996 0.639939 -H 2.188572 -0.108838 0.186675 -H -0.224614 1.274136 -1.489802 -C 0.060062 1.373128 -0.435229 -H -0.684344 1.993167 0.077610 -H 1.035026 1.868109 -0.372539 +energy= -156.373214 +C -1.185764 -0.832157 0.187545 +C 0.173379 -0.167487 0.091645 +H -1.569539 -1.054265 -0.817121 +H -1.909415 -0.162179 0.670817 +H -1.137696 -1.764876 0.756714 +C 1.274928 -0.694205 0.630325 +H 1.258220 -1.634510 1.173143 +H 2.239212 -0.203694 0.539636 +H -0.132002 0.967641 -1.719156 +C 0.194030 1.135903 -0.683869 +H -0.496454 1.864182 -0.238351 +H 1.196207 1.573079 -0.702161 12 - energy= -156.37318706516635 -C -1.243162 -0.741046 0.129202 -C 0.103882 -0.041990 0.021709 -H -1.744537 -0.764197 -0.850658 -H -1.902981 -0.197267 0.822613 -H -1.133470 -1.770882 0.487565 -C 1.252389 -0.644960 0.342810 -H 1.276601 -1.672745 0.698321 -H 2.209763 -0.132513 0.261731 -H -0.401488 1.431839 -1.480581 -C 0.050010 1.392581 -0.477357 -H -0.574854 2.007810 0.188115 -H 1.051000 1.838961 -0.526409 +energy= -156.373242 +C -1.183899 -0.834919 0.185815 +C 0.175167 -0.168368 0.083646 +H -1.582181 -1.050120 -0.815213 +H -1.900812 -0.169417 0.685943 +H -1.127794 -1.772186 0.747651 +C 1.272938 -0.692498 0.633088 +H 1.244520 -1.628545 1.182902 +H 2.239581 -0.204405 0.552860 +H -0.150214 0.978976 -1.719460 +C 0.195195 1.137546 -0.688628 +H -0.483048 1.867591 -0.226070 +H 1.200825 1.567373 -0.720233 - neb: imax,Gmax= 98 8.5823011294536136E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+01 @@ -118906,17 +203721,18 @@ H 1.051000 1.838961 -0.526409 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 5 -156.323875 -156.231611 -156.373243 -156.229449 0.85823 0.00543 0.00200 0.06422 12371.3 - +@neb 5 -156.371770 -156.372658 -156.373242 -156.365987 0.00731 0.00087 0.00000 0.00000 134.4 + ok ok - neb: iteration # 6 6 - neb: using fixed point - neb: ||,= 5.9227981798514698E-002 0.10273422276494873 - neb: running internal beads + it,converged= 5 F + neb: iteration # 6 + neb: using damped Verlet algorithm neb: running bead 2 NWChem DFT Module @@ -118926,6 +203742,16 @@ H 1.051000 1.838961 -0.526409 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -118942,9 +203768,9 @@ H 1.051000 1.838961 -0.526409 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -118973,7 +203799,7 @@ H 1.051000 1.838961 -0.526409 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -118985,315 +203811,569 @@ H 1.051000 1.838961 -0.526409 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 840.4 - Time prior to 1st pass: 840.4 + Time after variat. SCF: 134.8 + Time prior to 1st pass: 134.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.917D+05 #integrals = 8.765D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3710263099 -2.76D+02 7.31D-05 1.38D-05 841.1 - d= 0,ls=0.0,diis 2 -156.3710296043 -3.29D-06 1.77D-05 2.67D-07 841.4 - d= 0,ls=0.0,diis 3 -156.3710296062 -1.92D-09 1.01D-05 3.98D-07 841.7 - d= 0,ls=0.0,diis 4 -156.3710296569 -5.07D-08 2.01D-06 1.77D-08 842.0 - d= 0,ls=0.0,diis 5 -156.3710296591 -2.29D-09 3.97D-07 8.26D-10 842.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3710296593 -1.10D-10 7.84D-08 1.29D-11 842.6 - d= 0,ls=0.0,diis 7 -156.3710296593 -1.59D-12 5.38D-08 2.10D-12 842.9 + d= 0,ls=0.0,diis 1 -156.3693246602 -2.76D+02 1.70D-06 1.94D-09 134.8 + d= 0,ls=0.0,diis 2 -156.3693246598 4.72D-10 1.08D-06 5.45D-09 134.8 - Total DFT energy = -156.371029659257 - One electron energy = -445.314237114433 - Coulomb energy = 193.928792077111 - Exchange-Corr. energy = -24.598702039164 - Nuclear repulsion energy = 119.613117417230 + Total DFT energy = -156.369324659755 + One electron energy = -445.816595523173 + Coulomb energy = 194.184604738901 + Exchange-Corr. energy = -24.604325921718 + Nuclear repulsion energy = 119.866992046235 - Numeric. integr. density = 31.999982046833 + Numeric. integr. density = 31.999990873611 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010052D+01 - MO Center= 5.8D-02, 1.5D+00, 1.8D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012692D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985093 10 C s + 10 0.985371 2 C s 11 0.110221 2 C s + 15 -0.096244 2 C s 30 0.033626 6 C s + 1 -0.027043 1 C s - Vector 5 Occ=2.000000D+00 E=-8.051478D-01 - MO Center= 2.5D-02, 4.9D-02, 2.3D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011371D+01 + MO Center= -1.2D+00, -8.0D-01, 1.9D-01, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333056 2 C s 30 0.244534 6 C s - 6 0.234245 1 C s 45 0.195458 10 C s - 11 0.171042 2 C s 10 -0.162078 2 C s + 1 0.981915 1 C s 2 0.112312 1 C s + 6 -0.095241 1 C s 40 -0.090342 10 C s - Vector 6 Occ=2.000000D+00 E=-6.907435D-01 - MO Center= -2.8D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011077D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.505945 1 C s 30 -0.409142 6 C s - 1 -0.165881 1 C s 2 0.156957 1 C s + 40 0.981884 10 C s 41 0.112007 10 C s + 45 -0.093631 10 C s 1 0.089015 1 C s - Vector 7 Occ=2.000000D+00 E=-6.788674D-01 - MO Center= 2.3D-01, 3.7D-01, -4.9D-03, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.009880D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.414662 10 C s 30 -0.357440 6 C s - 6 -0.213864 1 C s 13 0.196599 2 C py - 41 0.171680 10 C s 40 -0.163153 10 C s + 25 0.985163 6 C s 26 0.106598 6 C s + 30 -0.081687 6 C s 15 0.025683 2 C s - Vector 8 Occ=2.000000D+00 E=-5.190805D-01 - MO Center= 2.0D-02, 4.5D-01, 1.8D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.068867D-01 + MO Center= 1.3D-01, -1.1D-01, 5.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468835 2 C s 45 -0.283586 10 C s - 43 -0.209095 10 C py 30 -0.190495 6 C s - 6 -0.186681 1 C s + 15 0.332590 2 C s 45 0.247353 10 C s + 6 0.229295 1 C s 30 0.195016 6 C s + 11 0.171182 2 C s 10 -0.162521 2 C s + 26 0.112076 6 C s 40 -0.103528 10 C s + 41 0.102442 10 C s 25 -0.101451 6 C s - Vector 9 Occ=2.000000D+00 E=-4.524415D-01 - MO Center= 1.8D-02, 4.8D-01, 3.5D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.911685D-01 + MO Center= -5.7D-01, -9.3D-02, -1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.271010 10 C px 12 0.205470 2 C px - 28 0.184397 6 C py 46 0.175131 10 C px - 49 -0.160269 11 H s 4 -0.154723 1 C py + 6 0.508935 1 C s 45 -0.409018 10 C s + 1 -0.166311 1 C s 2 0.157171 1 C s + 40 0.133353 10 C s 41 -0.125194 10 C s + 23 0.101104 5 H s 12 -0.100478 2 C px + 13 -0.100583 2 C py 19 0.093874 3 H s - Vector 10 Occ=2.000000D+00 E=-4.438667D-01 - MO Center= -3.9D-02, 1.3D-01, 5.4D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786578D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.226841 2 C py 43 -0.210386 10 C py - 27 0.206920 6 C px 3 -0.183264 1 C px - 21 0.155606 4 H s 17 0.152101 2 C py + 30 0.414861 6 C s 45 -0.352702 10 C s + 6 -0.213887 1 C s 26 0.172729 6 C s + 25 -0.164252 6 C s 12 0.152125 2 C px + 40 0.114926 10 C s 41 -0.109999 10 C s + 13 -0.097304 2 C py 34 0.097731 7 H s - Vector 11 Occ=2.000000D+00 E=-4.322827D-01 - MO Center= 5.9D-02, -7.6D-01, -5.5D-02, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.181300D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.261034 6 C pz 5 0.235426 1 C pz - 33 0.190914 6 C pz 9 0.172270 1 C pz - 38 -0.159047 9 H s 14 0.158016 2 C pz + 15 0.470357 2 C s 30 -0.279210 6 C s + 45 -0.198742 10 C s 6 -0.186409 1 C s + 27 -0.179345 6 C px 3 0.146663 1 C px + 43 -0.143187 10 C py 11 0.137719 2 C s + 10 -0.134250 2 C s 36 -0.125778 8 H s - Vector 12 Occ=2.000000D+00 E=-3.850101D-01 - MO Center= -1.9D-01, -9.4D-01, -8.8D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.517826D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.293337 1 C pz 29 -0.261178 6 C pz - 9 0.234692 1 C pz 33 -0.209242 6 C pz - 19 -0.185141 3 H s 20 -0.170576 3 H s - 38 0.164828 9 H s + 28 0.225209 6 C py 3 -0.165287 1 C px + 34 -0.158617 7 H s 32 0.141953 6 C py + 13 0.137761 2 C py 12 0.135195 2 C px + 36 0.133986 8 H s 35 -0.127136 7 H s + 43 -0.122558 10 C py 42 0.120921 10 C px - Vector 13 Occ=2.000000D+00 E=-3.703802D-01 - MO Center= -4.5D-01, -2.1D-02, 1.3D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.442645D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.262499 1 C py 8 0.207470 1 C py - 42 0.197328 10 C px 21 0.190649 4 H s - 22 0.178993 4 H s + 27 0.192620 6 C px 4 0.186771 1 C py + 42 -0.178999 10 C px 12 -0.177093 2 C px + 23 -0.150104 5 H s 51 -0.149790 12 H s + 30 0.138535 6 C s 43 -0.137437 10 C py + 8 0.132863 1 C py 46 -0.131584 10 C px - Vector 14 Occ=2.000000D+00 E=-3.640992D-01 - MO Center= 5.1D-01, -2.2D-01, 2.5D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.361718D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.273094 6 C py 13 0.262080 2 C py - 43 -0.236960 10 C py 32 -0.220640 6 C py - 17 0.164995 2 C py 36 -0.160709 8 H s - 4 -0.156700 1 C py 37 -0.155639 8 H s + 44 0.234422 10 C pz 38 -0.169479 9 H s + 48 0.168649 10 C pz 5 0.159945 1 C pz + 39 -0.150401 9 H s 4 0.144853 1 C py + 21 0.129100 4 H s 49 0.128455 11 H s + 43 0.125854 10 C py 22 0.117390 4 H s - Vector 15 Occ=2.000000D+00 E=-3.336223D-01 - MO Center= 8.9D-03, 2.5D-01, 2.8D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.878772D-01 + MO Center= -8.5D-01, -1.2D-02, -3.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.294202 2 C px 3 -0.239453 1 C px - 27 -0.231157 6 C px 16 0.203125 2 C px - 7 -0.193118 1 C px 31 -0.182800 6 C px - 42 -0.180723 10 C px 50 0.157977 11 H s - 46 -0.153667 10 C px + 5 0.277896 1 C pz 9 0.221982 1 C pz + 19 -0.192681 3 H s 44 -0.189541 10 C pz + 20 -0.177964 3 H s 21 0.151497 4 H s + 48 -0.151703 10 C pz 38 0.148437 9 H s + 43 -0.148114 10 C py 49 -0.140894 11 H s - Vector 16 Occ=2.000000D+00 E=-2.408311D-01 - MO Center= 2.4D-02, 6.5D-01, 3.2D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.702555D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.375846 10 C pz 44 0.348032 10 C pz - 18 0.313307 2 C pz 14 0.309087 2 C pz + 4 0.209711 1 C py 23 -0.196405 5 H s + 27 -0.194086 6 C px 24 -0.183849 5 H s + 8 0.170610 1 C py 3 -0.166753 1 C px + 42 0.145731 10 C px 5 -0.143181 1 C pz + 36 -0.143123 8 H s 37 -0.142382 8 H s - Vector 17 Occ=0.000000D+00 E= 3.555893D-02 - MO Center= -4.5D-05, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.597047D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635173 10 C pz 18 0.616290 2 C pz - 14 0.373723 2 C pz 44 -0.339001 10 C pz - 20 0.336467 3 H s 39 0.311231 9 H s - 24 -0.202463 5 H s 35 -0.186594 7 H s + 42 0.270602 10 C px 12 -0.231923 2 C px + 46 0.225647 10 C px 51 0.182855 12 H s + 52 0.181766 12 H s 3 0.178080 1 C px + 27 0.158000 6 C px 16 -0.143937 2 C px + 50 -0.143929 11 H s 7 0.137015 1 C px - Vector 18 Occ=0.000000D+00 E= 1.190059D-01 - MO Center= 1.3D-02, -3.6D-01, 6.7D-03, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.333204D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.259063 1 C s 30 1.200461 6 C s - 24 -0.674019 5 H s 37 -0.675156 8 H s - 22 -0.660187 4 H s 45 0.649191 10 C s - 35 -0.635650 7 H s 20 -0.615995 3 H s - 39 -0.605569 9 H s 52 -0.559117 12 H s + 13 0.253889 2 C py 43 -0.216894 10 C py + 17 0.175967 2 C py 3 -0.173265 1 C px + 44 0.170831 10 C pz 35 0.165598 7 H s + 47 -0.166338 10 C py 4 -0.158780 1 C py + 28 -0.153799 6 C py 34 0.149587 7 H s - Vector 19 Occ=0.000000D+00 E= 1.582612D-01 - MO Center= 2.6D-01, -3.4D-01, 4.9D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.407782D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.874360 8 H s 8 -0.727553 1 C py - 32 -0.723019 6 C py 35 -0.701028 7 H s - 22 0.693978 4 H s 24 -0.693663 5 H s - 52 0.616445 12 H s 39 -0.612529 9 H s - 20 -0.532313 3 H s 45 -0.455039 10 C s + 33 0.329079 6 C pz 29 0.302948 6 C pz + 18 0.282296 2 C pz 14 0.273030 2 C pz + 32 0.184781 6 C py 28 0.174049 6 C py + 13 0.136379 2 C py 17 0.135666 2 C py + 39 0.133060 9 H s 20 0.127687 3 H s - Vector 20 Occ=0.000000D+00 E= 1.680225D-01 - MO Center= -2.9D-01, 7.1D-01, 8.0D-02, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.754732D-02 + MO Center= 5.1D-01, -3.6D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.070538 11 H s 52 -0.856360 12 H s - 46 0.825914 10 C px 22 0.686718 4 H s - 7 0.639370 1 C px 31 0.480117 6 C px - 6 0.455018 1 C s 30 -0.447487 6 C s - 24 -0.429746 5 H s 37 -0.396337 8 H s + 33 -0.551200 6 C pz 18 0.537027 2 C pz + 20 0.340267 3 H s 14 0.326825 2 C pz + 32 -0.320340 6 C py 17 0.297563 2 C py + 29 -0.289893 6 C pz 39 0.291086 9 H s + 22 -0.212372 4 H s 50 -0.200367 11 H s - Vector 21 Occ=0.000000D+00 E= 1.842722D-01 - MO Center= -2.7D-01, -7.7D-01, -7.1D-02, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.182028D-01 + MO Center= -2.3D-01, 6.6D-02, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.769454 1 C s 30 -1.520751 6 C s - 22 -0.914322 4 H s 20 -0.879280 3 H s - 35 0.768569 7 H s 39 0.770417 9 H s - 24 -0.643786 5 H s 37 0.632711 8 H s - 7 -0.330168 1 C px 16 0.296409 2 C px + 6 1.240599 1 C s 45 1.220671 10 C s + 22 -0.666758 4 H s 39 -0.653574 9 H s + 52 -0.645911 12 H s 50 -0.641681 11 H s + 24 -0.638006 5 H s 30 0.639237 6 C s + 20 -0.629578 3 H s 37 -0.534632 8 H s - Vector 22 Occ=0.000000D+00 E= 1.880143D-01 - MO Center= 1.9D-01, 1.5D-01, -2.3D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.554775D-01 + MO Center= -3.4D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.237743 10 C s 30 -0.905631 6 C s - 39 0.903637 9 H s 52 -0.788361 12 H s - 50 -0.765838 11 H s 33 0.674292 6 C pz - 24 -0.648867 5 H s 37 0.612857 8 H s - 9 0.572875 1 C pz 20 0.536986 3 H s + 52 0.862760 12 H s 46 -0.798863 10 C px + 24 0.779257 5 H s 50 -0.678665 11 H s + 39 -0.656055 9 H s 22 -0.595590 4 H s + 37 0.565756 8 H s 8 0.480664 1 C py + 20 -0.475438 3 H s 30 -0.443423 6 C s - Vector 23 Occ=0.000000D+00 E= 2.013079D-01 - MO Center= -4.0D-01, -7.5D-02, 1.2D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.684659D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.256084 10 C s 9 -0.926866 1 C pz - 20 -0.890812 3 H s 24 0.858092 5 H s - 50 -0.784472 11 H s 52 -0.631361 12 H s - 30 -0.611551 6 C s 35 0.557102 7 H s - 33 -0.534335 6 C pz 22 0.488357 4 H s + 35 1.028993 7 H s 37 -0.910840 8 H s + 24 0.707016 5 H s 32 0.680264 6 C py + 8 0.611046 1 C py 52 -0.470618 12 H s + 22 -0.409401 4 H s 50 0.398875 11 H s + 6 0.387496 1 C s 46 0.386097 10 C px - Vector 24 Occ=0.000000D+00 E= 2.066284D-01 - MO Center= 2.8D-01, -1.1D+00, -1.0D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.833838D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.116919 7 H s 39 1.083332 9 H s - 33 1.050931 6 C pz 20 -0.890276 3 H s - 9 -0.787515 1 C pz 24 0.770761 5 H s - 30 0.319396 6 C s 37 -0.310375 8 H s - 45 -0.290942 10 C s 29 0.269677 6 C pz + 6 1.779186 1 C s 45 -1.543826 10 C s + 20 -0.847070 3 H s 22 -0.842911 4 H s + 39 0.791231 9 H s 24 -0.757468 5 H s + 50 0.709858 11 H s 52 0.698861 12 H s + 7 -0.304032 1 C px 47 -0.233626 10 C py - Vector 25 Occ=0.000000D+00 E= 2.352497D-01 - MO Center= 1.0D-01, 1.5D-01, 1.1D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.902560D-01 + MO Center= 9.0D-02, -8.6D-02, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -1.054644 8 H s 22 1.005449 4 H s - 32 0.929812 6 C py 8 -0.799333 1 C py - 50 -0.758289 11 H s 52 0.721922 12 H s - 24 -0.639592 5 H s 46 -0.632704 10 C px - 35 0.588544 7 H s 30 0.502962 6 C s + 30 1.111367 6 C s 39 0.887174 9 H s + 37 -0.728947 8 H s 20 0.678699 3 H s + 50 -0.669504 11 H s 35 -0.663245 7 H s + 22 -0.646683 4 H s 45 -0.605869 10 C s + 48 0.592113 10 C pz 8 0.519903 1 C py - Vector 26 Occ=0.000000D+00 E= 2.530106D-01 - MO Center= -8.4D-02, -3.4D-01, 3.6D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.997211D-01 + MO Center= 2.1D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.849062 2 C s 6 -1.133386 1 C s - 31 1.051906 6 C px 30 -1.041552 6 C s - 7 -0.977137 1 C px 45 -0.731775 10 C s - 17 -0.699161 2 C py 8 -0.563580 1 C py - 47 0.378092 10 C py 37 -0.298640 8 H s + 30 1.438159 6 C s 35 -0.883057 7 H s + 45 -0.788789 10 C s 37 -0.775406 8 H s + 22 0.729080 4 H s 9 -0.680361 1 C pz + 20 -0.653033 3 H s 52 0.633246 12 H s + 50 0.622433 11 H s 6 -0.529309 1 C s - Vector 27 Occ=0.000000D+00 E= 3.455794D-01 - MO Center= 8.2D-02, 2.2D-01, 7.8D-03, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.076028D-01 + MO Center= -8.2D-01, 3.0D-01, -5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.331503 2 C px 46 -1.473054 10 C px - 30 -1.147565 6 C s 52 1.146668 12 H s - 6 1.091787 1 C s 50 -1.076106 11 H s - 32 -0.983648 6 C py 31 0.953714 6 C px - 8 0.944742 1 C py 7 0.925798 1 C px + 20 1.063306 3 H s 39 -1.027645 9 H s + 50 1.003636 11 H s 22 -0.841689 4 H s + 9 0.835344 1 C pz 48 -0.805971 10 C pz + 47 -0.526577 10 C py 8 0.329141 1 C py + 45 -0.269012 10 C s 52 0.260074 12 H s - Vector 28 Occ=0.000000D+00 E= 4.305193D-01 - MO Center= 4.6D-02, 1.2D+00, 2.3D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354220D-01 + MO Center= 2.1D-01, -1.9D-01, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.094939 2 C py 45 -2.905533 10 C s - 47 2.845900 10 C py 15 2.303627 2 C s - 7 0.882201 1 C px 31 -0.862941 6 C px - 37 0.629201 8 H s 22 0.603318 4 H s - 6 0.503126 1 C s 50 -0.416848 11 H s + 24 1.066312 5 H s 52 -1.011675 12 H s + 35 -0.820391 7 H s 46 0.819064 10 C px + 37 0.689195 8 H s 8 0.679015 1 C py + 22 -0.607799 4 H s 45 0.579468 10 C s + 50 0.569900 11 H s 32 -0.479059 6 C py - Vector 29 Occ=0.000000D+00 E= 6.507612D-01 - MO Center= -6.1D-02, -5.0D-01, 2.8D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.551883D-01 + MO Center= -2.5D-01, -3.7D-02, -9.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.583052 6 C px 8 0.510297 1 C py - 27 -0.464359 6 C px 7 -0.451550 1 C px - 3 0.397163 1 C px 21 -0.372479 4 H s - 43 0.362798 10 C py 36 -0.350214 8 H s - 4 -0.327795 1 C py 32 0.313325 6 C py + 15 2.866013 2 C s 6 -1.107995 1 C s + 45 -1.080359 10 C s 7 -0.998879 1 C px + 47 0.976091 10 C py 30 -0.734917 6 C s + 16 -0.607392 2 C px 8 -0.532789 1 C py + 48 -0.373981 10 C pz 46 0.368600 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.452381D-01 + MO Center= 3.0D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.787186 2 C py 16 1.351871 2 C px + 7 1.274839 1 C px 32 -1.213845 6 C py + 45 -1.211942 10 C s 37 1.152036 8 H s + 47 1.138425 10 C py 6 1.122448 1 C s + 35 -1.096888 7 H s 18 -0.769950 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331791D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922602 6 C s 16 -2.590616 2 C px + 31 -2.433902 6 C px 15 -2.327202 2 C s + 17 1.274737 2 C py 32 1.168034 6 C py + 18 -1.152570 2 C pz 33 -0.984210 6 C pz + 8 -0.852349 1 C py 46 0.816299 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503474D-01 + MO Center= -4.0D-01, 9.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587414 10 C px 8 0.570700 1 C py + 42 0.460511 10 C px 4 -0.452707 1 C py + 9 -0.370331 1 C pz 23 0.365465 5 H s + 51 0.355135 12 H s 47 -0.348112 10 C py + 15 -0.307323 2 C s 27 -0.302057 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898595D-01 + MO Center= -3.7D-01, -5.7D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.072315 1 C px 3 -0.704231 1 C px + 16 0.637593 2 C px 32 -0.560989 6 C py + 46 -0.447299 10 C px 31 -0.410481 6 C px + 6 0.360150 1 C s 48 -0.351178 10 C pz + 27 0.321154 6 C px 15 -0.300055 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.050995D-01 + MO Center= 4.1D-01, -4.9D-02, 4.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.825007 10 C py 29 -0.605062 6 C pz + 9 0.570928 1 C pz 33 0.553152 6 C pz + 43 -0.448548 10 C py 14 -0.386218 2 C pz + 17 0.383732 2 C py 16 -0.318890 2 C px + 49 -0.283094 11 H s 5 -0.274301 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.176361D-01 + MO Center= 1.8D-01, 2.2D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.705402 2 C px 47 -0.699646 10 C py + 48 0.652465 10 C pz 8 0.609831 1 C py + 15 -0.576067 2 C s 43 0.504188 10 C py + 7 0.491102 1 C px 44 -0.481944 10 C pz + 30 -0.434685 6 C s 18 0.414571 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675469D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925553 10 C pz 9 -0.741611 1 C pz + 47 0.608323 10 C py 44 -0.583650 10 C pz + 8 -0.579402 1 C py 5 0.457771 1 C pz + 19 -0.342464 3 H s 38 0.341199 9 H s + 4 0.318944 1 C py 21 0.310373 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.156397D-01 + MO Center= 5.9D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.689989 6 C pz 29 -0.609523 6 C pz + 17 -0.571877 2 C py 32 0.538597 6 C py + 16 0.524008 2 C px 30 -0.500609 6 C s + 28 -0.478410 6 C py 48 -0.456738 10 C pz + 9 -0.322893 1 C pz 14 0.323610 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.426988D-01 + MO Center= 3.9D-01, -6.9D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.818440 2 C px 17 0.755540 2 C py + 13 -0.644115 2 C py 47 0.631896 10 C py + 30 -0.549416 6 C s 8 0.515500 1 C py + 34 0.474630 7 H s 48 -0.453230 10 C pz + 9 -0.396219 1 C pz 51 -0.377292 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522420D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.647361 1 C px 36 -0.644995 8 H s + 12 -0.587902 2 C px 31 0.491158 6 C px + 17 0.470982 2 C py 16 0.462665 2 C px + 30 0.459037 6 C s 34 -0.435028 7 H s + 27 -0.410453 6 C px 46 0.344557 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.819269D-01 + MO Center= -9.8D-02, -3.2D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.544555 2 C pz 9 -1.013929 1 C pz + 16 1.009176 2 C px 30 -0.951223 6 C s + 45 0.741571 10 C s 46 -0.705056 10 C px + 14 -0.629689 2 C pz 6 0.573142 1 C s + 17 -0.539904 2 C py 7 -0.487941 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.328769D-01 + MO Center= -1.8D-01, -2.8D-02, -7.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.196431 1 C py 16 1.178271 2 C px + 17 -1.098968 2 C py 48 0.996500 10 C pz + 30 -0.881491 6 C s 46 -0.825342 10 C px + 9 0.725206 1 C pz 47 0.715743 10 C py + 22 -0.710096 4 H s 50 -0.703962 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.760882D-01 + MO Center= -6.5D-01, 1.9D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.913554 2 C px 30 -0.810590 6 C s + 18 0.689907 2 C pz 20 -0.554156 3 H s + 9 -0.543980 1 C pz 19 0.534155 3 H s + 8 0.520945 1 C py 17 -0.497457 2 C py + 38 0.483466 9 H s 21 0.474944 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.934132D-01 + MO Center= 1.9D-01, 8.7D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.428191 10 C px 17 -1.018149 2 C py + 16 -0.928649 2 C px 52 -0.897163 12 H s + 6 -0.782022 1 C s 9 -0.770825 1 C pz + 8 0.763955 1 C py 24 0.703622 5 H s + 37 -0.696408 8 H s 42 -0.684083 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042137D+00 + MO Center= -6.1D-01, -3.7D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.829346 3 H s 18 0.697996 2 C pz + 19 -0.636170 3 H s 50 -0.531848 11 H s + 39 0.526412 9 H s 37 -0.520442 8 H s + 21 0.516066 4 H s 22 -0.484849 4 H s + 49 0.486751 11 H s 31 0.478471 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056026D+00 + MO Center= 6.5D-01, -4.6D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386510 6 C py 35 1.231257 7 H s + 37 -1.229128 8 H s 31 0.888546 6 C px + 46 -0.790915 10 C px 22 0.760745 4 H s + 28 -0.684367 6 C py 8 -0.596136 1 C py + 52 0.551230 12 H s 33 -0.545809 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084010D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.130713 9 H s 20 -0.909949 3 H s + 50 -0.748030 11 H s 38 -0.741718 9 H s + 22 0.685312 4 H s 19 0.544779 3 H s + 48 0.490030 10 C pz 9 -0.454487 1 C pz + 49 0.436194 11 H s 44 -0.423725 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088109D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.817463 5 H s 24 -0.618243 5 H s + 32 -0.594246 6 C py 51 -0.576295 12 H s + 46 0.508496 10 C px 31 -0.493040 6 C px + 49 0.480273 11 H s 21 -0.471275 4 H s + 22 0.456433 4 H s 50 -0.426618 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115791D+00 + MO Center= 1.2D-01, -2.0D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.024964 5 H s 51 -0.751691 12 H s + 52 0.748435 12 H s 23 -0.717720 5 H s + 35 -0.618463 7 H s 30 0.547783 6 C s + 37 -0.524483 8 H s 6 -0.502153 1 C s + 31 0.495518 6 C px 16 -0.375660 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147088D+00 + MO Center= -1.3D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.027956 10 C py 52 -0.961802 12 H s + 17 0.700684 2 C py 6 -0.612101 1 C s + 16 -0.606070 2 C px 24 0.597672 5 H s + 46 0.594581 10 C px 50 -0.596827 11 H s + 31 -0.558671 6 C px 38 0.529465 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164113D+00 + MO Center= 3.4D-04, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.614409 2 C px 30 -1.584790 6 C s + 31 1.376931 6 C px 17 -1.284404 2 C py + 18 1.140078 2 C pz 45 0.859319 10 C s + 8 0.777806 1 C py 35 -0.723022 7 H s + 15 0.638676 2 C s 12 -0.635013 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.429004D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.333292 6 C s 26 -1.262209 6 C s + 11 -0.926862 2 C s 15 0.881171 2 C s + 16 -0.846829 2 C px 37 -0.627603 8 H s + 35 -0.600289 7 H s 2 -0.549048 1 C s + 45 0.544476 10 C s 41 -0.528549 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516657D+00 + MO Center= 6.6D-01, -4.5D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087300 2 C py 32 -2.266135 6 C py + 16 2.241661 2 C px 45 -1.599464 10 C s + 31 -1.443133 6 C px 18 -1.343996 2 C pz + 6 1.304536 1 C s 33 1.041271 6 C pz + 7 0.823952 1 C px 35 -0.822264 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752839D+00 + MO Center= 4.3D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.627057 6 C s 6 -2.191282 1 C s + 16 -1.827767 2 C px 45 -1.766694 10 C s + 15 -1.644477 2 C s 26 -1.283905 6 C s + 2 0.984427 1 C s 41 0.971419 10 C s + 31 -0.830626 6 C px 32 0.732470 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904072D+00 + MO Center= 1.4D-01, -6.1D-03, 3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.098478 2 C s 45 -2.934031 10 C s + 30 -2.383230 6 C s 6 -2.257044 1 C s + 11 -1.651261 2 C s 41 1.038521 10 C s + 2 0.787011 1 C s 31 0.644048 6 C px + 47 0.561705 10 C py 7 -0.547917 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044099D+00 + MO Center= -5.8D-01, 8.1D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.258396 1 C s 45 -3.846721 10 C s + 17 2.181527 2 C py 16 1.650898 2 C px + 2 -1.554920 1 C s 41 1.440011 10 C s + 18 -0.873379 2 C pz 7 0.796486 1 C px + 32 -0.794879 6 C py 47 0.761014 10 C py center of mass -------------- - x = -0.00981023 y = 0.04931612 z = 0.05318565 + x = 0.16271712 y = -0.23747705 z = 0.11142947 moments of inertia (a.u.) ------------------ - 200.558295245964 -4.024861595913 18.621597752242 - -4.024861595913 213.817963943663 0.027032478052 - 18.621597752242 0.027032478052 387.872617153216 + 209.281260780586 -23.094969507665 -22.051825897382 + -23.094969507665 248.497598739870 74.738931357628 + -22.051825897382 74.738931357628 340.291113706562 Multipole analysis of the density --------------------------------- @@ -119302,19 +204382,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.023280 0.169770 0.169770 -0.362820 - 1 0 1 0 -0.202602 -0.160300 -0.160300 0.117998 - 1 0 0 1 -0.076925 -0.708835 -0.708835 1.340744 + 1 1 0 0 -0.159548 -2.125651 -2.125651 4.091754 + 1 0 1 0 0.045846 3.612568 3.612568 -7.179290 + 1 0 0 1 -0.112580 -1.454245 -1.454245 2.795910 - 2 2 0 0 -18.858020 -75.196172 -75.196172 131.534324 - 2 1 1 0 0.056777 -1.228385 -1.228385 2.513547 - 2 1 0 1 -0.163669 5.841380 5.841380 -11.846429 - 2 0 2 0 -19.200688 -69.948716 -69.948716 120.696745 - 2 0 1 1 -0.164072 0.041955 0.041955 -0.247982 - 2 0 0 2 -20.857158 -16.663601 -16.663601 12.470044 + 2 2 0 0 -19.124415 -71.364708 -71.364708 123.605001 + 2 1 1 0 0.367222 -7.130552 -7.130552 14.628326 + 2 1 0 1 0.059323 -6.709391 -6.709391 13.478105 + 2 0 2 0 -19.444961 -60.116968 -60.116968 100.788975 + 2 0 1 1 -0.569598 23.497637 23.497637 -47.564872 + 2 0 0 2 -20.492393 -30.821337 -30.821337 41.150282 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -119335,28 +204476,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.451598 -1.243664 0.273312 0.000356 -0.001309 -0.000449 - 2 C -0.013194 0.255949 0.163219 0.000048 0.000024 0.002821 - 3 H -2.750342 -2.242346 -1.527157 -0.000560 -0.001027 -0.000517 - 4 H -4.071813 -0.010972 0.607515 0.001773 -0.000049 -0.000855 - 5 H -2.372424 -2.695701 1.751710 0.000250 -0.001388 -0.001250 - 6 C 2.324115 -1.335215 -0.197523 -0.000234 0.000802 0.001259 - 7 H 2.446752 -2.866303 1.188391 0.000536 0.001278 -0.000002 - 8 H 4.058605 -0.215705 -0.111163 0.000317 -0.000595 0.000409 - 9 H 2.145813 -2.152993 -2.087586 -0.005910 0.006630 0.002116 - 10 C 0.109713 2.767386 0.034884 0.000964 -0.000389 -0.000583 - 11 H -1.561389 3.949456 0.111719 0.000189 -0.001354 -0.000752 - 12 H 1.927759 3.685826 -0.236034 0.002270 -0.002625 -0.002198 + 1 C -2.260839 -1.550901 0.363638 -0.000176 0.000783 -0.002098 + 2 C 0.304307 -0.284134 0.275561 -0.000797 0.001355 -0.001123 + 3 H -2.892252 -2.083194 -1.547491 -0.002062 -0.001075 -0.001010 + 4 H -3.692634 -0.264660 1.132987 0.000101 0.000106 -0.001268 + 5 H -2.190693 -3.257054 1.519358 0.001517 0.001777 -0.001314 + 6 C 2.419190 -1.316074 1.153344 -0.000351 0.000325 -0.005540 + 7 H 2.401851 -3.086549 2.169196 -0.002288 0.004161 -0.000615 + 8 H 4.217138 -0.358887 0.907899 -0.001020 0.001733 -0.002391 + 9 H 0.024528 1.463934 -3.146262 0.005371 -0.014900 0.006587 + 10 C 0.377007 2.130102 -1.216496 -0.000866 0.001644 0.001999 + 11 H -1.043658 3.488540 -0.542187 0.001246 0.002719 0.006913 + 12 H 2.229479 3.044628 -1.153874 -0.000674 0.001372 -0.000142 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.37102965925698 + neb: final energy -156.36932465975542 neb: running bead 3 NWChem DFT Module @@ -119366,6 +204507,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -119382,9 +204533,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -119413,7 +204564,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -119425,315 +204576,568 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 843.5 - Time prior to 1st pass: 843.5 + Time after variat. SCF: 135.1 + Time prior to 1st pass: 135.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.786D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3616467971 -2.76D+02 1.33D-04 4.07D-05 844.0 - d= 0,ls=0.0,diis 2 -156.3616559559 -9.16D-06 2.92D-05 6.93D-07 844.4 - d= 0,ls=0.0,diis 3 -156.3616559835 -2.76D-08 1.45D-05 9.29D-07 844.6 - d= 0,ls=0.0,diis 4 -156.3616561005 -1.17D-07 3.44D-06 3.63D-08 844.9 - d= 0,ls=0.0,diis 5 -156.3616561045 -4.04D-09 1.18D-06 5.85D-09 845.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3616561053 -7.89D-10 1.84D-07 4.26D-11 845.5 - d= 0,ls=0.0,diis 7 -156.3616561053 -7.39D-12 5.34D-08 2.27D-12 845.8 + d= 0,ls=0.0,diis 1 -156.3712805589 -2.76D+02 1.80D-06 3.24D-09 135.2 + d= 0,ls=0.0,diis 2 -156.3712805582 7.38D-10 1.22D-06 8.88D-09 135.2 - Total DFT energy = -156.361656105342 - One electron energy = -446.153133514767 - Coulomb energy = 194.352315534560 - Exchange-Corr. energy = -24.602552316002 - Nuclear repulsion energy = 120.041714190867 + Total DFT energy = -156.371280558176 + One electron energy = -445.402005429151 + Coulomb energy = 193.973897119611 + Exchange-Corr. energy = -24.599785351655 + Nuclear repulsion energy = 119.656613103019 - Numeric. integr. density = 31.999981961059 + Numeric. integr. density = 31.999992095483 - Total iterative time = 2.3s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009844D+01 - MO Center= 5.5D-02, 1.5D+00, 1.5D-02, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012800D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985184 10 C s + 10 0.985440 2 C s 11 0.110130 2 C s + 15 -0.095756 2 C s 30 0.033362 6 C s - Vector 5 Occ=2.000000D+00 E=-8.091961D-01 - MO Center= 5.7D-02, 4.7D-02, 4.1D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011350D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.340142 2 C s 30 0.252438 6 C s - 6 0.222204 1 C s 45 0.185371 10 C s - 11 0.168506 2 C s 10 -0.162128 2 C s + 1 0.980208 1 C s 2 0.112146 1 C s + 40 -0.107915 10 C s 6 -0.095128 1 C s - Vector 6 Occ=2.000000D+00 E=-6.917684D-01 - MO Center= -4.9D-01, -5.4D-01, 7.6D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011108D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.535881 1 C s 30 -0.355057 6 C s - 1 -0.175684 1 C s 2 0.166299 1 C s + 40 0.980100 10 C s 41 0.111700 10 C s + 1 0.106652 1 C s 45 -0.093098 10 C s - Vector 7 Occ=2.000000D+00 E=-6.771371D-01 - MO Center= 3.5D-01, 3.8D-01, -1.3D-03, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.009989D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413136 10 C s 30 0.400088 6 C s - 13 -0.194175 2 C py 41 -0.169239 10 C s - 40 0.161671 10 C s + 25 0.985132 6 C s 26 0.106534 6 C s + 30 -0.081368 6 C s 15 0.025488 2 C s - Vector 8 Occ=2.000000D+00 E=-5.171765D-01 - MO Center= 4.1D-02, 4.2D-01, 3.8D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.054117D-01 + MO Center= 1.2D-01, -1.2D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477021 2 C s 45 -0.285061 10 C s - 43 -0.203365 10 C py 30 -0.201915 6 C s - 6 -0.186655 1 C s 27 -0.150504 6 C px + 15 0.332856 2 C s 45 0.244387 10 C s + 6 0.233523 1 C s 30 0.196092 6 C s + 11 0.171361 2 C s 10 -0.162315 2 C s + 26 0.112537 6 C s 40 -0.102410 10 C s + 25 -0.101884 6 C s 41 0.101585 10 C s - Vector 9 Occ=2.000000D+00 E=-4.529088D-01 - MO Center= 4.1D-02, 3.6D-01, 6.4D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.907703D-01 + MO Center= -5.5D-01, -5.7D-02, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.255159 10 C px 12 0.191960 2 C px - 28 0.185523 6 C py 46 0.164697 10 C px - 49 -0.159861 11 H s + 6 0.502020 1 C s 45 -0.416753 10 C s + 1 -0.164314 1 C s 2 0.155370 1 C s + 40 0.136054 10 C s 41 -0.127921 10 C s + 13 -0.100618 2 C py 23 0.099792 5 H s + 12 -0.098116 2 C px 19 0.092992 3 H s - Vector 10 Occ=2.000000D+00 E=-4.443893D-01 - MO Center= 5.4D-03, 1.1D-01, 8.5D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787227D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.214695 2 C py 27 0.209646 6 C px - 43 -0.202345 10 C py 3 -0.174261 1 C px - 21 0.152694 4 H s 36 0.151334 8 H s + 30 0.415125 6 C s 45 -0.348215 10 C s + 6 -0.224001 1 C s 26 0.172450 6 C s + 25 -0.163840 6 C s 12 0.153010 2 C px + 40 0.113436 10 C s 41 -0.108584 10 C s + 34 0.096771 7 H s 13 -0.094003 2 C py - Vector 11 Occ=2.000000D+00 E=-4.358121D-01 - MO Center= 9.0D-02, -5.6D-01, -6.6D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.191199D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.257902 6 C pz 5 0.200275 1 C pz - 33 0.183770 6 C pz 38 -0.177777 9 H s - 39 -0.159188 9 H s + 15 0.468246 2 C s 30 -0.281374 6 C s + 45 -0.193138 10 C s 6 -0.186737 1 C s + 27 -0.179140 6 C px 3 0.144291 1 C px + 43 -0.141571 10 C py 11 0.138224 2 C s + 10 -0.134432 2 C s 34 -0.124889 7 H s - Vector 12 Occ=2.000000D+00 E=-3.874212D-01 - MO Center= -4.6D-01, -8.1D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.518001D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.306894 1 C pz 9 0.245145 1 C pz - 29 -0.219215 6 C pz 19 -0.209436 3 H s - 20 -0.196763 3 H s 33 -0.176301 6 C pz + 28 0.227750 6 C py 3 -0.170044 1 C px + 34 -0.158465 7 H s 32 0.144878 6 C py + 13 0.144031 2 C py 12 0.136808 2 C px + 36 0.133077 8 H s 42 0.127651 10 C px + 35 -0.126722 7 H s 27 0.117517 6 C px - Vector 13 Occ=2.000000D+00 E=-3.718836D-01 - MO Center= -5.1D-01, -1.1D-02, 2.0D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.440502D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.277522 1 C py 8 0.218739 1 C py - 42 0.201685 10 C px 21 0.171238 4 H s - 23 -0.171090 5 H s 24 -0.167618 5 H s - 22 0.157889 4 H s 51 0.154968 12 H s - 52 0.152630 12 H s + 27 0.196769 6 C px 4 0.194169 1 C py + 42 -0.177468 10 C px 12 -0.175079 2 C px + 23 -0.153506 5 H s 51 -0.147378 12 H s + 8 0.138786 1 C py 30 0.132534 6 C s + 43 -0.132315 10 C py 46 -0.130685 10 C px - Vector 14 Occ=2.000000D+00 E=-3.614336D-01 - MO Center= 6.4D-01, -3.0D-01, 7.5D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.335256D-01 + MO Center= -4.7D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.266764 6 C py 13 -0.237207 2 C py - 32 0.214757 6 C py 43 0.209105 10 C py - 36 0.184663 8 H s 37 0.184571 8 H s - 35 -0.158804 7 H s 34 -0.150441 7 H s + 44 0.224044 10 C pz 5 0.182788 1 C pz + 48 0.163229 10 C pz 38 -0.161246 9 H s + 39 -0.145132 9 H s 4 0.136154 1 C py + 9 0.133691 1 C pz 43 0.134254 10 C py + 49 0.129898 11 H s 21 0.128162 4 H s - Vector 15 Occ=2.000000D+00 E=-3.304527D-01 - MO Center= 4.1D-02, 2.1D-01, 4.8D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.862666D-01 + MO Center= -8.0D-01, 7.7D-02, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.292181 2 C px 3 -0.225450 1 C px - 27 -0.220696 6 C px 16 0.205597 2 C px - 7 -0.185634 1 C px 31 -0.173922 6 C px - 42 -0.169455 10 C px 50 0.163493 11 H s + 5 0.265852 1 C pz 9 0.212555 1 C pz + 44 -0.204469 10 C pz 19 -0.185019 3 H s + 20 -0.170060 3 H s 48 -0.163013 10 C pz + 38 0.159004 9 H s 43 -0.152987 10 C py + 21 0.151096 4 H s 49 -0.142776 11 H s - Vector 16 Occ=2.000000D+00 E=-2.374602D-01 - MO Center= 2.9D-02, 6.7D-01, 4.8D-02, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.697916D-01 + MO Center= -2.6D-01, -4.8D-01, 2.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.371632 10 C pz 44 0.345265 10 C pz - 18 0.318541 2 C pz 14 0.307586 2 C pz + 4 0.210314 1 C py 23 -0.195479 5 H s + 24 -0.183852 5 H s 27 -0.179818 6 C px + 8 0.170015 1 C py 42 0.168019 10 C px + 3 -0.150841 1 C px 5 -0.145033 1 C pz + 36 -0.140249 8 H s 37 -0.137540 8 H s - Vector 17 Occ=0.000000D+00 E= 3.308986D-02 - MO Center= -3.4D-02, 5.6D-01, 4.8D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.624042D-01 + MO Center= 1.9D-01, 4.5D-01, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.617631 2 C pz 48 -0.619874 10 C pz - 20 0.404304 3 H s 14 0.371546 2 C pz - 39 0.351481 9 H s 44 -0.327511 10 C pz - 6 -0.159908 1 C s + 42 0.256751 10 C px 12 -0.231516 2 C px + 46 0.214636 10 C px 3 0.179187 1 C px + 51 0.168762 12 H s 27 0.167744 6 C px + 52 0.164621 12 H s 16 -0.144413 2 C px + 50 -0.144288 11 H s 7 0.137675 1 C px - Vector 18 Occ=0.000000D+00 E= 1.172096D-01 - MO Center= 5.1D-02, -4.3D-01, 9.6D-03, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.338108D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.245517 1 C s 30 1.178637 6 C s - 24 -0.729240 5 H s 35 -0.658903 7 H s - 39 -0.632594 9 H s 37 -0.622342 8 H s - 22 -0.610933 4 H s 45 0.596010 10 C s - 20 -0.579731 3 H s 52 -0.563947 12 H s + 13 0.243898 2 C py 43 -0.215769 10 C py + 3 -0.185103 1 C px 17 0.168230 2 C py + 47 -0.166453 10 C py 35 0.160266 7 H s + 4 -0.159431 1 C py 44 0.157529 10 C pz + 28 -0.150759 6 C py 37 -0.146560 8 H s - Vector 19 Occ=0.000000D+00 E= 1.587605D-01 - MO Center= 4.4D-01, -2.3D-01, 1.0D-01, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.410615D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.935537 8 H s 35 -0.715315 7 H s - 32 -0.701754 6 C py 22 0.696182 4 H s - 52 0.696465 12 H s 8 -0.691737 1 C py - 24 -0.651576 5 H s 39 -0.580224 9 H s - 45 -0.504859 10 C s 31 -0.486942 6 C px + 33 0.331364 6 C pz 29 0.305073 6 C pz + 18 0.278093 2 C pz 14 0.268843 2 C pz + 32 0.180614 6 C py 28 0.169561 6 C py + 13 0.144528 2 C py 17 0.142066 2 C py + 39 0.132010 9 H s 20 0.128094 3 H s - Vector 20 Occ=0.000000D+00 E= 1.694310D-01 - MO Center= -3.9D-01, 6.9D-01, 1.2D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.659544D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.155324 11 H s 46 0.791771 10 C px - 22 0.746012 4 H s 52 -0.720899 12 H s - 7 0.674909 1 C px 35 0.473705 7 H s - 31 0.413110 6 C px 24 -0.399547 5 H s - 16 0.360743 2 C px 37 -0.358390 8 H s + 33 -0.554508 6 C pz 18 0.528644 2 C pz + 14 0.324367 2 C pz 20 0.325914 3 H s + 32 -0.312250 6 C py 17 0.303907 2 C py + 39 0.298587 9 H s 29 -0.292735 6 C pz + 22 -0.216229 4 H s 50 -0.201987 11 H s - Vector 21 Occ=0.000000D+00 E= 1.795179D-01 - MO Center= -1.4D-01, 4.2D-02, -2.2D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.190142D-01 + MO Center= -2.2D-01, 5.2D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.047162 10 C s 52 -0.856359 12 H s - 20 0.814082 3 H s 39 0.731717 9 H s - 22 0.686918 4 H s 6 -0.682905 1 C s - 33 0.621840 6 C pz 35 -0.620255 7 H s - 9 0.595171 1 C pz 50 -0.535298 11 H s + 6 1.251134 1 C s 45 1.217744 10 C s + 52 -0.667976 12 H s 22 -0.663661 4 H s + 24 -0.655534 5 H s 30 0.645711 6 C s + 50 -0.637952 11 H s 20 -0.627017 3 H s + 39 -0.628607 9 H s 37 -0.543122 8 H s - Vector 22 Occ=0.000000D+00 E= 1.838678D-01 - MO Center= -9.6D-02, -8.8D-01, -1.5D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.570790D-01 + MO Center= -8.3D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.729330 1 C s 30 -1.598658 6 C s - 39 1.041762 9 H s 24 -0.909080 5 H s - 20 -0.757218 3 H s 37 0.669897 8 H s - 22 -0.663977 4 H s 35 0.527337 7 H s - 33 0.361692 6 C pz 16 0.312721 2 C px + 52 0.860944 12 H s 46 -0.800886 10 C px + 24 0.749275 5 H s 50 -0.689336 11 H s + 22 -0.651767 4 H s 39 -0.638672 9 H s + 37 0.571015 8 H s 20 -0.515979 3 H s + 8 0.485533 1 C py 7 -0.437040 1 C px - Vector 23 Occ=0.000000D+00 E= 2.037150D-01 - MO Center= -3.4D-02, 1.9D-01, 9.2D-02, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.679624D-01 + MO Center= 5.1D-01, -5.6D-01, 4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.384840 10 C s 50 -0.902853 11 H s - 30 -0.861177 6 C s 9 -0.753556 1 C pz - 20 -0.727275 3 H s 52 -0.699609 12 H s - 37 0.677080 8 H s 35 0.649741 7 H s - 24 0.641198 5 H s 33 -0.596817 6 C pz + 35 1.040489 7 H s 37 -0.889752 8 H s + 32 0.680362 6 C py 24 0.668834 5 H s + 8 0.584261 1 C py 6 0.450791 1 C s + 45 -0.437538 10 C s 52 -0.439170 12 H s + 22 -0.418051 4 H s 50 0.410917 11 H s - Vector 24 Occ=0.000000D+00 E= 2.084608D-01 - MO Center= -8.0D-02, -9.7D-01, -1.8D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.836865D-01 + MO Center= -6.7D-01, 7.1D-02, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.088662 3 H s 39 -0.957074 9 H s - 35 0.939472 7 H s 9 0.927725 1 C pz - 33 -0.891274 6 C pz 24 -0.671113 5 H s - 22 -0.537446 4 H s 30 -0.502266 6 C s - 37 0.486434 8 H s 15 0.340960 2 C s + 6 1.747679 1 C s 45 -1.567971 10 C s + 20 -0.836549 3 H s 24 -0.829014 5 H s + 39 0.801160 9 H s 22 -0.758608 4 H s + 50 0.723487 11 H s 52 0.706682 12 H s + 7 -0.283261 1 C px 47 -0.250063 10 C py - Vector 25 Occ=0.000000D+00 E= 2.334036D-01 - MO Center= 2.2D-02, 7.2D-02, 2.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.900749D-01 + MO Center= 3.1D-01, -1.8D-01, -1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.948493 4 H s 32 0.949213 6 C py - 37 -0.936162 8 H s 50 -0.851664 11 H s - 24 -0.798125 5 H s 35 0.782168 7 H s - 8 -0.768114 1 C py 46 -0.653921 10 C px - 52 0.651023 12 H s 15 -0.596964 2 C s + 30 1.259021 6 C s 39 0.843738 9 H s + 37 -0.811794 8 H s 35 -0.750995 7 H s + 45 -0.728054 10 C s 20 0.616659 3 H s + 22 -0.590697 4 H s 50 -0.547058 11 H s + 52 0.535517 12 H s 48 0.522183 10 C pz - Vector 26 Occ=0.000000D+00 E= 2.578856D-01 - MO Center= -1.2D-01, -3.3D-01, 1.7D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.001946D-01 + MO Center= -8.4D-02, -2.5D-01, 2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.832473 2 C s 6 -1.144228 1 C s - 31 1.100426 6 C px 30 -1.030051 6 C s - 7 -0.941089 1 C px 45 -0.742170 10 C s - 17 -0.683049 2 C py 8 -0.662813 1 C py - 37 -0.444953 8 H s 47 0.400559 10 C py + 30 1.301696 6 C s 22 0.817877 4 H s + 35 -0.812003 7 H s 20 -0.790602 3 H s + 9 -0.783794 1 C pz 37 -0.672832 8 H s + 45 -0.656445 10 C s 50 0.629215 11 H s + 52 0.532439 12 H s 48 -0.518831 10 C pz - Vector 27 Occ=0.000000D+00 E= 3.443454D-01 - MO Center= 1.5D-01, 2.4D-01, 1.2D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.065744D-01 + MO Center= -7.5D-01, 4.2D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.288934 2 C px 46 -1.454435 10 C px - 30 -1.179132 6 C s 52 1.181215 12 H s - 6 1.041357 1 C s 50 -1.042067 11 H s - 31 0.999753 6 C px 8 0.942439 1 C py - 32 -0.944287 6 C py 7 0.855204 1 C px + 39 -1.054919 9 H s 50 1.056803 11 H s + 20 0.981909 3 H s 22 -0.827687 4 H s + 48 -0.826865 10 C pz 9 0.765041 1 C pz + 47 -0.565726 10 C py 8 0.347945 1 C py + 52 0.258147 12 H s 45 -0.248793 10 C s - Vector 28 Occ=0.000000D+00 E= 4.183905D-01 - MO Center= 4.4D-02, 1.2D+00, 3.2D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353071D-01 + MO Center= 2.3D-01, -1.2D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.079473 2 C py 45 -2.946555 10 C s - 47 2.765486 10 C py 15 2.289920 2 C s - 7 0.889201 1 C px 31 -0.806965 6 C px - 37 0.583022 8 H s 6 0.561219 1 C s - 22 0.531021 4 H s 32 -0.391145 6 C py + 24 1.037844 5 H s 52 -1.041872 12 H s + 46 0.837007 10 C px 35 -0.776355 7 H s + 37 0.716326 8 H s 8 0.671641 1 C py + 22 -0.612347 4 H s 50 0.559021 11 H s + 45 0.516427 10 C s 32 -0.475830 6 C py - Vector 29 Occ=0.000000D+00 E= 6.527813D-01 - MO Center= -1.1D-01, -4.6D-01, 6.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.531971D-01 + MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.602481 6 C px 8 0.585418 1 C py - 27 -0.454368 6 C px 43 0.383852 10 C py - 7 -0.369090 1 C px 21 -0.370181 4 H s - 3 0.359991 1 C px 4 -0.352181 1 C py - 36 -0.335931 8 H s 23 0.291043 5 H s + 15 2.862059 2 C s 6 -1.121985 1 C s + 45 -1.063478 10 C s 7 -0.989785 1 C px + 47 0.949817 10 C py 30 -0.727692 6 C s + 16 -0.604476 2 C px 8 -0.532752 1 C py + 48 -0.415578 10 C pz 18 -0.361247 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.455413D-01 + MO Center= 2.9D-01, -1.5D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.793123 2 C py 16 1.320094 2 C px + 7 1.283703 1 C px 32 -1.191521 6 C py + 45 -1.172967 10 C s 37 1.142484 8 H s + 47 1.131741 10 C py 6 1.116485 1 C s + 35 -1.090500 7 H s 18 -0.783504 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332530D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.904892 6 C s 16 -2.595042 2 C px + 31 -2.420620 6 C px 15 -2.322653 2 C s + 17 1.244146 2 C py 32 1.179530 6 C py + 18 -1.165831 2 C pz 33 -1.007192 6 C pz + 8 -0.853867 1 C py 46 0.815384 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.501517D-01 + MO Center= -3.9D-01, 8.2D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.590160 10 C px 8 0.563432 1 C py + 42 0.457475 10 C px 4 -0.446639 1 C py + 9 -0.374404 1 C pz 23 0.368606 5 H s + 51 0.354008 12 H s 47 -0.323331 10 C py + 27 -0.310634 6 C px 15 -0.287710 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.904206D-01 + MO Center= -3.4D-01, -5.3D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.065361 1 C px 3 -0.695337 1 C px + 16 0.597062 2 C px 32 -0.585629 6 C py + 46 -0.453904 10 C px 31 -0.409400 6 C px + 48 -0.362058 10 C pz 6 0.342529 1 C s + 27 0.305754 6 C px 47 0.294537 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.026081D-01 + MO Center= 3.9D-01, -4.7D-02, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.802608 10 C py 29 -0.595507 6 C pz + 9 0.566439 1 C pz 33 0.532831 6 C pz + 43 -0.446523 10 C py 14 -0.390445 2 C pz + 17 0.365128 2 C py 16 -0.351149 2 C px + 49 -0.283960 11 H s 5 -0.266408 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156711D-01 + MO Center= 1.7D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.710217 10 C py 16 0.704292 2 C px + 48 0.669651 10 C pz 8 0.607092 1 C py + 15 -0.609271 2 C s 43 0.501883 10 C py + 7 0.498426 1 C px 44 -0.476097 10 C pz + 30 -0.432019 6 C s 18 0.424503 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677420D-01 + MO Center= -3.4D-01, 1.3D-01, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.911880 10 C pz 9 -0.793397 1 C pz + 8 -0.574959 1 C py 44 -0.566647 10 C pz + 47 0.557887 10 C py 5 0.478610 1 C pz + 19 -0.346211 3 H s 38 0.341583 9 H s + 4 0.331088 1 C py 21 0.308000 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.137485D-01 + MO Center= 6.5D-01, -2.9D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.751198 6 C pz 29 -0.662590 6 C pz + 32 0.516138 6 C py 17 -0.492170 2 C py + 28 -0.458181 6 C py 16 0.428225 2 C px + 48 -0.401459 10 C pz 30 -0.379205 6 C s + 14 0.336330 2 C pz 9 -0.286280 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.424808D-01 + MO Center= 3.1D-01, -1.4D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.868712 2 C py 16 0.721822 2 C px + 47 0.690784 10 C py 13 -0.644342 2 C py + 8 0.508282 1 C py 48 -0.505888 10 C pz + 34 0.480891 7 H s 7 0.459245 1 C px + 30 -0.398206 6 C s 51 -0.362017 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.511415D-01 + MO Center= 9.6D-01, -5.2D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650530 8 H s 7 0.643286 1 C px + 12 -0.560854 2 C px 31 0.532049 6 C px + 30 0.504479 6 C s 34 -0.462463 7 H s + 17 0.435440 2 C py 27 -0.434253 6 C px + 16 0.388402 2 C px 46 0.368827 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.868757D-01 + MO Center= -7.8D-02, -1.9D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.527688 2 C pz 16 1.192132 2 C px + 30 -1.066217 6 C s 9 -1.049920 1 C pz + 46 -0.760446 10 C px 45 0.742236 10 C s + 6 0.638081 1 C s 14 -0.594810 2 C pz + 48 -0.477881 10 C pz 20 -0.475006 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.341489D-01 + MO Center= -1.7D-01, -2.0D-02, -8.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.190432 2 C px 8 1.180491 1 C py + 17 -1.064476 2 C py 48 0.969211 10 C pz + 30 -0.875548 6 C s 46 -0.859179 10 C px + 9 0.737347 1 C pz 22 -0.712157 4 H s + 47 0.703663 10 C py 50 -0.705848 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.747019D-01 + MO Center= -6.1D-01, 7.8D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.947014 2 C px 30 -0.803806 6 C s + 18 0.637709 2 C pz 19 0.520607 3 H s + 8 0.496694 1 C py 38 0.492691 9 H s + 20 -0.488089 3 H s 17 -0.481690 2 C py + 21 0.479412 4 H s 49 0.460912 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.941685D-01 + MO Center= 1.7D-01, 5.4D-03, -4.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.385829 10 C px 17 -1.032348 2 C py + 16 -0.877502 2 C px 52 -0.859769 12 H s + 8 0.810205 1 C py 9 -0.774941 1 C pz + 6 -0.759760 1 C s 24 0.734304 5 H s + 37 -0.700677 8 H s 35 0.678990 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042285D+00 + MO Center= -6.0D-01, 2.1D-02, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.802556 3 H s 18 0.696190 2 C pz + 19 -0.622007 3 H s 39 0.563880 9 H s + 50 -0.560939 11 H s 21 0.508616 4 H s + 38 -0.501965 9 H s 49 0.496737 11 H s + 37 -0.486931 8 H s 22 -0.480320 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054880D+00 + MO Center= 6.9D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.399725 6 C py 35 1.246886 7 H s + 37 -1.221742 8 H s 31 0.867821 6 C px + 46 -0.785481 10 C px 22 0.736458 4 H s + 28 -0.693779 6 C py 8 -0.588089 1 C py + 33 -0.548208 6 C pz 52 0.550203 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.081548D+00 + MO Center= -6.6D-01, 3.5D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.109579 9 H s 20 -0.957995 3 H s + 50 -0.823061 11 H s 22 0.756541 4 H s + 38 -0.717769 9 H s 19 0.569263 3 H s + 9 -0.520413 1 C pz 48 0.515247 10 C pz + 49 0.488882 11 H s 44 -0.435192 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088873D+00 + MO Center= -3.4D-01, -2.8D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.844121 5 H s 24 -0.649678 5 H s + 51 -0.621351 12 H s 32 -0.602237 6 C py + 46 0.498346 10 C px 31 -0.495012 6 C px + 17 -0.461052 2 C py 49 0.423339 11 H s + 16 -0.416303 2 C px 21 -0.402138 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114409D+00 + MO Center= 3.1D-01, -9.0D-02, 9.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.954844 5 H s 52 0.853138 12 H s + 51 -0.797690 12 H s 23 -0.683771 5 H s + 35 -0.626368 7 H s 37 -0.593743 8 H s + 31 0.576600 6 C px 30 0.484523 6 C s + 6 -0.455810 1 C s 27 -0.385410 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148134D+00 + MO Center= -4.3D-01, 4.5D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.935411 10 C py 52 -0.917816 12 H s + 24 0.690851 5 H s 8 0.668069 1 C py + 46 0.606486 10 C px 6 -0.585342 1 C s + 50 -0.578747 11 H s 49 0.519672 11 H s + 38 0.517049 9 H s 39 -0.474955 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164840D+00 + MO Center= 1.2D-01, -2.6D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.697502 2 C px 30 -1.635643 6 C s + 31 1.416772 6 C px 17 -1.361972 2 C py + 18 1.226436 2 C pz 45 0.784568 10 C s + 35 -0.740328 7 H s 8 0.689554 1 C py + 37 -0.678857 8 H s 15 0.674894 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427232D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.315688 6 C s 26 -1.257270 6 C s + 11 -0.927162 2 C s 15 0.887906 2 C s + 16 -0.831440 2 C px 37 -0.624107 8 H s + 35 -0.596992 7 H s 45 0.548055 10 C s + 2 -0.544478 1 C s 41 -0.537394 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515225D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.084296 2 C py 32 -2.256931 6 C py + 16 2.228993 2 C px 45 -1.554709 10 C s + 31 -1.420143 6 C px 18 -1.339423 2 C pz + 6 1.303959 1 C s 33 1.024767 6 C pz + 7 0.830763 1 C px 35 -0.811005 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749492D+00 + MO Center= 4.4D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.671146 6 C s 6 -2.120498 1 C s + 16 -1.822857 2 C px 45 -1.781767 10 C s + 15 -1.709144 2 C s 26 -1.294173 6 C s + 41 0.969039 10 C s 2 0.959605 1 C s + 31 -0.850996 6 C px 32 0.700784 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907344D+00 + MO Center= 1.0D-01, -3.2D-02, 3.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.038085 2 C s 45 -2.871305 10 C s + 6 -2.404903 1 C s 30 -2.292939 6 C s + 11 -1.643094 2 C s 41 1.016093 10 C s + 2 0.842474 1 C s 31 0.613126 6 C px + 7 -0.571304 1 C px 47 0.522278 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040266D+00 + MO Center= -5.7D-01, 1.0D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.196725 1 C s 45 -3.895111 10 C s + 17 2.178027 2 C py 16 1.629819 2 C px + 2 -1.542195 1 C s 41 1.451279 10 C s + 18 -0.905449 2 C pz 32 -0.823269 6 C py + 7 0.777444 1 C px 47 0.740510 10 C py center of mass -------------- - x = -0.02295757 y = 0.06642703 z = 0.10648135 + x = 0.16345788 y = -0.23575051 z = 0.10787190 moments of inertia (a.u.) ------------------ - 198.805374717976 -8.507736037107 17.023486999355 - -8.507736037107 211.581138497657 3.296085220469 - 17.023486999355 3.296085220469 383.427407995717 + 211.031870252536 -22.799394500274 -22.401394072786 + -22.799394500274 249.717687171295 76.095330270030 + -22.401394072786 76.095330270030 340.848582170990 Multipole analysis of the density --------------------------------- @@ -119742,19 +205146,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.036914 0.387113 0.387113 -0.811141 - 1 0 1 0 -0.204157 -0.465315 -0.465315 0.726474 - 1 0 0 1 -0.131699 -1.448154 -1.448154 2.764609 + 1 1 0 0 -0.158193 -2.131742 -2.131742 4.105291 + 1 0 1 0 0.046447 3.569723 3.569723 -7.092999 + 1 0 0 1 -0.121613 -1.386474 -1.386474 2.651334 - 2 2 0 0 -18.876308 -74.340945 -74.340945 129.805582 - 2 1 1 0 0.151889 -2.681001 -2.681001 5.513890 - 2 1 0 1 -0.077712 5.382092 5.382092 -10.841897 - 2 0 2 0 -19.402834 -69.292047 -69.292047 119.181259 - 2 0 1 1 -0.385759 1.033215 1.033215 -2.452189 - 2 0 0 2 -20.849646 -16.796722 -16.796722 12.743799 + 2 2 0 0 -19.101200 -71.385098 -71.385098 123.668995 + 2 1 1 0 0.320572 -7.022769 -7.022769 14.366110 + 2 1 0 1 0.083869 -6.808022 -6.808022 13.699913 + 2 0 2 0 -19.410387 -60.322133 -60.322133 101.233879 + 2 0 1 1 -0.655691 23.915638 23.915638 -48.486967 + 2 0 0 2 -20.484198 -31.178186 -31.178186 41.872175 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -119775,28 +205240,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.448278 -1.276275 0.308923 0.001161 -0.002590 -0.002222 - 2 C -0.037075 0.276736 0.319987 0.001237 -0.001346 0.001549 - 3 H -2.791719 -2.076841 -1.589206 -0.002383 -0.003057 -0.002257 - 4 H -4.060104 -0.097114 0.809394 0.004317 0.000678 -0.001391 - 5 H -2.318709 -2.894381 1.601054 0.000726 -0.002970 -0.002023 - 6 C 2.302278 -1.269122 -0.122450 0.000594 0.000111 0.003825 - 7 H 2.371833 -3.007897 1.003823 0.001308 0.000377 0.005950 - 8 H 4.059259 -0.212825 0.144759 0.001674 -0.001106 0.000145 - 9 H 2.001166 -1.591756 -2.142168 -0.016764 0.019199 0.004337 - 10 C 0.104196 2.771246 0.028288 0.002384 -0.001812 -0.004538 - 11 H -1.549417 3.971295 0.042634 0.001115 -0.003261 0.000547 - 12 H 1.949827 3.620484 -0.314166 0.004631 -0.004222 -0.003920 + 1 C -2.258370 -1.551339 0.368289 -0.000103 0.000712 -0.001126 + 2 C 0.307567 -0.286443 0.267118 -0.000642 0.001024 0.000422 + 3 H -2.876980 -2.073387 -1.547515 -0.000914 -0.000367 -0.000641 + 4 H -3.692919 -0.264354 1.133711 -0.000377 0.000063 -0.001150 + 5 H -2.200448 -3.261980 1.520713 0.000873 0.001159 -0.000990 + 6 C 2.420083 -1.314181 1.166230 -0.000262 0.000360 -0.002854 + 7 H 2.420637 -3.103625 2.156691 -0.000885 0.002120 -0.000866 + 8 H 4.222574 -0.367182 0.912703 -0.000836 0.001205 -0.002249 + 9 H 0.003671 1.558618 -3.190320 0.003078 -0.009172 0.004373 + 10 C 0.375069 2.132605 -1.234617 -0.000303 0.000517 0.001885 + 11 H -1.060768 3.481776 -0.584948 0.000950 0.001495 0.003200 + 12 H 2.223425 3.053279 -1.151821 -0.000578 0.000884 -0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.36165610534186 + neb: final energy -156.37128055817641 neb: running bead 4 NWChem DFT Module @@ -119806,6 +205271,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -119822,9 +205297,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -119853,7 +205328,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -119865,317 +205340,569 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 846.5 - Time prior to 1st pass: 846.5 + Time after variat. SCF: 135.5 + Time prior to 1st pass: 135.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.814D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3243800251 -2.77D+02 2.02D-04 6.62D-05 847.3 - d= 0,ls=0.0,diis 2 -156.3243921153 -1.21D-05 8.37D-05 7.54D-06 847.5 - d= 0,ls=0.0,diis 3 -156.3243920938 2.16D-08 4.30D-05 8.13D-06 847.9 - d= 0,ls=0.0,diis 4 -156.3243931198 -1.03D-06 8.95D-06 3.69D-07 848.2 - d= 0,ls=0.0,diis 5 -156.3243931656 -4.58D-08 2.12D-06 9.35D-09 848.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3243931671 -1.42D-09 4.59D-07 4.06D-10 848.8 - d= 0,ls=0.0,diis 7 -156.3243931671 -5.53D-11 2.35D-07 4.13D-11 849.0 + d= 0,ls=0.0,diis 1 -156.3723006614 -2.76D+02 1.44D-06 1.47D-09 135.5 + d= 0,ls=0.0,diis 2 -156.3723006609 4.90D-10 9.42D-07 5.17D-09 135.6 - Total DFT energy = -156.324393167110 - One electron energy = -446.965946046295 - Coulomb energy = 194.734457297952 - Exchange-Corr. energy = -24.589078764618 - Nuclear repulsion energy = 120.496174345851 + Total DFT energy = -156.372300660933 + One electron energy = -444.935887705198 + Coulomb energy = 193.736790236647 + Exchange-Corr. energy = -24.594069063490 + Nuclear repulsion energy = 119.420865871108 - Numeric. integr. density = 32.000023119939 + Numeric. integr. density = 31.999998887712 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009375D+01 - MO Center= 4.9D-02, 1.5D+00, -2.3D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012928D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985400 10 C s + 10 0.985504 2 C s 11 0.110031 2 C s + 15 -0.095179 2 C s 30 0.033052 6 C s - Vector 5 Occ=2.000000D+00 E=-8.209275D-01 - MO Center= 1.1D-01, 4.7D-02, 2.1D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011323D+01 + MO Center= -1.1D+00, -7.6D-01, 1.7D-01, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.368299 2 C s 30 0.255835 6 C s - 6 0.193759 1 C s 10 -0.163626 2 C s - 11 0.162975 2 C s 45 0.161882 10 C s + 1 0.969753 1 C s 40 -0.179625 10 C s + 2 0.111109 1 C s 6 -0.094614 1 C s + 45 0.025296 10 C s - Vector 6 Occ=2.000000D+00 E=-6.956293D-01 - MO Center= -6.5D-01, -5.1D-01, 1.0D-01, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011178D+01 + MO Center= 1.5D-01, 1.1D+00, -6.3D-01, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558299 1 C s 30 -0.303442 6 C s - 1 -0.182572 1 C s 2 0.172593 1 C s + 40 0.969524 10 C s 1 0.178433 1 C s + 41 0.110234 10 C s 45 -0.091129 10 C s - Vector 7 Occ=2.000000D+00 E=-6.735790D-01 - MO Center= 3.6D-01, 4.6D-01, 1.7D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010093D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.422954 10 C s 30 0.400492 6 C s - 13 -0.197347 2 C py 41 -0.170624 10 C s - 40 0.164033 10 C s + 25 0.985109 6 C s 26 0.106467 6 C s + 30 -0.081019 6 C s 15 0.025235 2 C s - Vector 8 Occ=2.000000D+00 E=-5.177273D-01 - MO Center= 2.1D-01, 2.8D-01, 6.7D-02, r^2= 3.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.039140D-01 + MO Center= 1.2D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477971 2 C s 45 -0.284322 10 C s - 30 -0.244864 6 C s 43 -0.185710 10 C py - 6 -0.182514 1 C s 27 -0.164859 6 C px + 15 0.333390 2 C s 45 0.241116 10 C s + 6 0.237901 1 C s 30 0.197184 6 C s + 11 0.171448 2 C s 10 -0.162099 2 C s + 26 0.112901 6 C s 25 -0.102226 6 C s + 40 -0.101094 10 C s 41 0.100498 10 C s - Vector 9 Occ=2.000000D+00 E=-4.649332D-01 - MO Center= 2.3D-01, -1.9D-01, 8.1D-03, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.903791D-01 + MO Center= -5.3D-01, -1.2D-02, -1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.178486 10 C px 29 0.170642 6 C pz - 28 -0.162155 6 C py 34 0.155563 7 H s - 12 -0.154045 2 C px + 6 0.493706 1 C s 45 -0.426088 10 C s + 1 -0.161774 1 C s 2 0.153020 1 C s + 40 0.139321 10 C s 41 -0.131217 10 C s + 13 -0.100973 2 C py 23 0.098153 5 H s + 12 -0.095175 2 C px 19 0.091790 3 H s - Vector 10 Occ=2.000000D+00 E=-4.456315D-01 - MO Center= -1.2D-02, 2.2D-01, 1.2D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787151D-01 + MO Center= 4.7D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.221471 10 C py 13 0.219156 2 C py - 27 0.189335 6 C px 3 -0.184413 1 C px - 45 -0.158664 10 C s 17 0.156714 2 C py + 30 0.415504 6 C s 45 -0.340899 10 C s + 6 -0.236074 1 C s 26 0.172383 6 C s + 25 -0.163618 6 C s 12 0.154034 2 C px + 40 0.111132 10 C s 41 -0.106469 10 C s + 34 0.095890 7 H s 36 0.093268 8 H s - Vector 11 Occ=2.000000D+00 E=-4.326871D-01 - MO Center= -2.3D-01, 2.0D-02, 1.8D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.202038D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.206049 10 C px 5 0.179482 1 C pz - 29 0.168473 6 C pz 23 0.152706 5 H s + 15 0.465592 2 C s 30 -0.282666 6 C s + 6 -0.187720 1 C s 45 -0.187537 10 C s + 27 -0.179082 6 C px 3 0.142093 1 C px + 43 -0.140114 10 C py 11 0.138528 2 C s + 10 -0.134469 2 C s 34 -0.127087 7 H s - Vector 12 Occ=2.000000D+00 E=-3.928716D-01 - MO Center= -7.0D-01, -5.3D-01, -9.3D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.514567D-01 + MO Center= 4.5D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.293315 1 C pz 9 0.234244 1 C pz - 19 -0.209379 3 H s 20 -0.197597 3 H s - 29 -0.160065 6 C pz + 28 0.225641 6 C py 3 -0.173401 1 C px + 34 -0.154851 7 H s 13 0.149973 2 C py + 32 0.144749 6 C py 12 0.134635 2 C px + 36 0.133722 8 H s 42 0.130008 10 C px + 35 -0.124084 7 H s 27 0.121145 6 C px - Vector 13 Occ=2.000000D+00 E=-3.735065D-01 - MO Center= -3.5D-01, 6.4D-02, 1.9D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.439801D-01 + MO Center= 1.4D-01, -1.9D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.261589 1 C py 42 0.224258 10 C px - 8 0.205786 1 C py 23 -0.183498 5 H s - 24 -0.179169 5 H s 51 0.167483 12 H s - 46 0.162553 10 C px 52 0.162426 12 H s + 4 0.197359 1 C py 27 0.196690 6 C px + 12 -0.176890 2 C px 42 -0.176906 10 C px + 23 -0.155371 5 H s 51 -0.144990 12 H s + 8 0.141445 1 C py 46 -0.130201 10 C px + 43 -0.127576 10 C py 30 0.126383 6 C s - Vector 14 Occ=2.000000D+00 E=-3.562826D-01 - MO Center= 4.6D-01, -3.6D-01, 1.2D-01, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.312649D-01 + MO Center= -5.3D-01, 2.1D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.213469 6 C py 3 0.211791 1 C px - 13 -0.202003 2 C py 37 0.199169 8 H s - 36 0.187594 8 H s 32 0.170882 6 C py - 43 0.163804 10 C py 7 0.160717 1 C px - 27 0.158563 6 C px 35 -0.151488 7 H s + 44 0.214276 10 C pz 5 0.199483 1 C pz + 48 0.157664 10 C pz 38 -0.151689 9 H s + 9 0.146142 1 C pz 39 -0.138343 9 H s + 19 -0.136324 3 H s 4 0.132778 1 C py + 43 0.133431 10 C py 14 0.131540 2 C pz - Vector 15 Occ=2.000000D+00 E=-3.239928D-01 - MO Center= 1.8D-01, 6.2D-02, 2.8D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.849333D-01 + MO Center= -7.4D-01, 1.7D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.270692 2 C px 16 0.204431 2 C px - 27 -0.189123 6 C px 28 0.177680 6 C py - 3 -0.174852 1 C px 29 0.161245 6 C pz - 50 0.153017 11 H s + 5 0.252990 1 C pz 44 -0.219528 10 C pz + 9 0.202361 1 C pz 19 -0.176372 3 H s + 48 -0.174657 10 C pz 38 0.168928 9 H s + 20 -0.160926 3 H s 43 -0.155659 10 C py + 21 0.150961 4 H s 39 0.151452 9 H s - Vector 16 Occ=2.000000D+00 E=-2.245060D-01 - MO Center= 1.2D-01, 6.6D-01, -7.6D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.693134D-01 + MO Center= -1.3D-01, -2.9D-01, 1.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376422 10 C pz 44 0.343469 10 C pz - 18 0.315653 2 C pz 14 0.283127 2 C pz - 33 -0.174245 6 C pz 29 -0.170180 6 C pz - 39 0.151057 9 H s + 42 0.209837 10 C px 4 0.208333 1 C py + 23 -0.187541 5 H s 24 -0.177286 5 H s + 8 0.166308 1 C py 46 0.162878 10 C px + 51 0.149775 12 H s 27 -0.148908 6 C px + 52 0.141162 12 H s 5 -0.138095 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.010966D-02 - MO Center= -7.8D-02, 5.4D-01, 1.6D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.644844D-01 + MO Center= 7.7D-02, 2.5D-01, -1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.656902 2 C pz 48 -0.594270 10 C pz - 20 0.448844 3 H s 39 0.383172 9 H s - 14 0.375390 2 C pz 44 -0.307739 10 C pz - 6 -0.211652 1 C s 9 0.161719 1 C pz - 37 -0.159135 8 H s + 12 0.233251 2 C px 42 -0.223487 10 C px + 3 -0.191224 1 C px 27 -0.188873 6 C px + 46 -0.188424 10 C px 7 -0.146990 1 C px + 16 0.145958 2 C px 51 -0.140827 12 H s + 50 0.138126 11 H s 52 -0.135128 12 H s - Vector 18 Occ=0.000000D+00 E= 1.072922D-01 - MO Center= 3.2D-01, -6.0D-01, -1.3D-01, r^2= 5.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.339102D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.188916 6 C s 6 1.002014 1 C s - 39 -0.873119 9 H s 35 -0.706507 7 H s - 24 -0.692581 5 H s 20 -0.480716 3 H s - 45 0.456645 10 C s 52 -0.448579 12 H s - 37 -0.426134 8 H s 15 0.421283 2 C s + 13 0.233930 2 C py 43 -0.214143 10 C py + 3 -0.194971 1 C px 47 -0.166278 10 C py + 17 0.161093 2 C py 4 -0.157680 1 C py + 35 0.156011 7 H s 37 -0.151543 8 H s + 7 -0.149521 1 C px 12 0.148735 2 C px - Vector 19 Occ=0.000000D+00 E= 1.497435D-01 - MO Center= 2.8D-01, 1.4D-01, 1.4D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.412502D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.947101 4 H s 37 0.876244 8 H s - 6 -0.806026 1 C s 39 -0.748180 9 H s - 52 0.669644 12 H s 45 -0.588322 10 C s - 32 -0.484896 6 C py 31 -0.482054 6 C px - 33 -0.476649 6 C pz 47 -0.445385 10 C py + 33 0.332593 6 C pz 29 0.306140 6 C pz + 18 0.274315 2 C pz 14 0.265343 2 C pz + 32 0.177712 6 C py 28 0.166203 6 C py + 13 0.151313 2 C py 17 0.147609 2 C py + 39 0.130687 9 H s 20 0.128522 3 H s - Vector 20 Occ=0.000000D+00 E= 1.659229D-01 - MO Center= 2.8D-01, 1.3D-01, 3.5D-02, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.568774D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.987873 11 H s 35 0.898168 7 H s - 39 -0.685721 9 H s 33 -0.656741 6 C pz - 37 -0.642284 8 H s 46 0.616991 10 C px - 32 0.546407 6 C py 52 -0.488960 12 H s - 7 0.429905 1 C px 22 0.347932 4 H s + 33 -0.556388 6 C pz 18 0.522371 2 C pz + 14 0.322131 2 C pz 17 0.309117 2 C py + 20 0.308475 3 H s 32 -0.305191 6 C py + 39 0.302318 9 H s 29 -0.294973 6 C pz + 22 -0.222063 4 H s 50 -0.206402 11 H s - Vector 21 Occ=0.000000D+00 E= 1.712095D-01 - MO Center= -3.9D-01, -1.1D-01, 7.0D-02, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.197210D-01 + MO Center= -2.1D-01, 5.2D-02, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.986280 5 H s 52 0.907278 12 H s - 22 -0.842587 4 H s 39 -0.677222 9 H s - 30 0.671370 6 C s 7 -0.639860 1 C px - 8 0.525662 1 C py 46 -0.527107 10 C px - 45 -0.518938 10 C s 9 -0.436402 1 C pz + 6 1.255202 1 C s 45 1.223543 10 C s + 52 -0.683754 12 H s 24 -0.664083 5 H s + 22 -0.659062 4 H s 30 0.648272 6 C s + 50 -0.640051 11 H s 20 -0.627733 3 H s + 39 -0.615841 9 H s 37 -0.545166 8 H s - Vector 22 Occ=0.000000D+00 E= 1.792411D-01 - MO Center= -5.9D-01, -6.0D-01, -6.9D-02, r^2= 5.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.581782D-01 + MO Center= -1.1D-01, 2.3D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.852812 1 C s 20 -1.099632 3 H s - 24 -0.965690 5 H s 30 -0.952088 6 C s - 45 -0.646563 10 C s 37 0.521809 8 H s - 35 0.511791 7 H s 52 0.495241 12 H s - 50 0.471689 11 H s 22 -0.462209 4 H s + 52 -0.862488 12 H s 46 0.806954 10 C px + 24 -0.732891 5 H s 50 0.705013 11 H s + 22 0.674377 4 H s 39 0.630411 9 H s + 37 -0.580250 8 H s 20 0.530119 3 H s + 8 -0.488673 1 C py 7 0.447537 1 C px - Vector 23 Occ=0.000000D+00 E= 2.005397D-01 - MO Center= 9.1D-01, 2.6D-01, 1.7D-01, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.672261D-01 + MO Center= 4.7D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.446165 6 C s 45 -1.275166 10 C s - 37 -1.083783 8 H s 35 -0.905651 7 H s - 50 0.908695 11 H s 52 0.728372 12 H s - 33 0.670690 6 C pz 15 -0.436863 2 C s - 17 0.400897 2 C py 39 0.391201 9 H s + 35 1.051078 7 H s 37 -0.859918 8 H s + 32 0.676990 6 C py 24 0.626276 5 H s + 8 0.557897 1 C py 6 0.524589 1 C s + 45 -0.518117 10 C s 22 -0.441134 4 H s + 50 0.415323 11 H s 52 -0.393938 12 H s - Vector 24 Occ=0.000000D+00 E= 2.092303D-01 - MO Center= -1.1D+00, -4.8D-01, -1.8D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.836652D-01 + MO Center= -6.2D-01, 4.2D-02, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.318676 3 H s 9 1.171531 1 C pz - 22 -0.932595 4 H s 45 -0.781907 10 C s - 24 -0.638744 5 H s 39 -0.535846 9 H s - 15 0.481795 2 C s 50 0.459524 11 H s - 18 -0.402630 2 C pz 35 0.403560 7 H s + 6 1.712523 1 C s 45 -1.562468 10 C s + 24 -0.885687 5 H s 20 -0.827113 3 H s + 39 0.795314 9 H s 52 0.724775 12 H s + 50 0.710352 11 H s 22 -0.696741 4 H s + 37 0.284778 8 H s 7 -0.281462 1 C px - Vector 25 Occ=0.000000D+00 E= 2.350590D-01 - MO Center= -7.2D-02, 4.3D-02, 2.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.899288D-01 + MO Center= 4.7D-01, -2.5D-01, -4.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -0.980169 11 H s 32 0.962648 6 C py - 35 0.921532 7 H s 24 -0.880027 5 H s - 22 0.832347 4 H s 8 -0.741050 1 C py - 37 -0.725863 8 H s 46 -0.692352 10 C px - 52 0.608536 12 H s 30 0.567003 6 C s + 30 1.368372 6 C s 37 -0.865931 8 H s + 35 -0.820276 7 H s 39 0.806613 9 H s + 45 -0.809742 10 C s 52 0.575503 12 H s + 20 0.559709 3 H s 22 -0.542671 4 H s + 24 0.516359 5 H s 6 -0.472507 1 C s - Vector 26 Occ=0.000000D+00 E= 2.569075D-01 - MO Center= -2.1D-01, -3.5D-01, 8.4D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.004465D-01 + MO Center= -3.3D-01, -3.0D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.782065 2 C s 6 -1.190179 1 C s - 31 1.102709 6 C px 7 -0.928204 1 C px - 30 -0.923515 6 C s 8 -0.722324 1 C py - 45 -0.688792 10 C s 17 -0.681739 2 C py - 37 -0.512568 8 H s 47 0.413019 10 C py + 30 1.178744 6 C s 20 -0.907868 3 H s + 22 0.884894 4 H s 9 -0.870716 1 C pz + 35 -0.745598 7 H s 50 0.616246 11 H s + 37 -0.587248 8 H s 45 -0.544104 10 C s + 48 -0.508456 10 C pz 24 0.462755 5 H s - Vector 27 Occ=0.000000D+00 E= 3.382513D-01 - MO Center= 2.0D-01, 2.9D-01, 2.5D-03, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.055029D-01 + MO Center= -6.8D-01, 5.3D-01, -5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.217480 2 C px 46 -1.442213 10 C px - 30 -1.245388 6 C s 52 1.195813 12 H s - 31 1.054288 6 C px 50 -1.032030 11 H s - 6 0.996426 1 C s 8 0.909540 1 C py - 32 -0.898598 6 C py 7 0.785915 1 C px + 50 -1.104139 11 H s 39 1.077138 9 H s + 20 -0.894769 3 H s 48 0.845835 10 C pz + 22 0.807303 4 H s 9 -0.693055 1 C pz + 47 0.599444 10 C py 8 -0.361170 1 C py + 30 -0.286562 6 C s 52 -0.254777 12 H s - Vector 28 Occ=0.000000D+00 E= 4.051161D-01 - MO Center= 4.5D-02, 1.1D+00, 9.9D-03, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.350296D-01 + MO Center= 2.4D-01, -6.4D-02, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.990565 2 C py 45 -2.928670 10 C s - 47 2.651755 10 C py 15 2.286636 2 C s - 7 0.849842 1 C px 31 -0.737846 6 C px - 6 0.560436 1 C s 37 0.552942 8 H s - 48 -0.519584 10 C pz 22 0.435167 4 H s + 52 -1.071466 12 H s 24 1.013396 5 H s + 46 0.855411 10 C px 37 0.746816 8 H s + 35 -0.724004 7 H s 8 0.658803 1 C py + 22 -0.619202 4 H s 50 0.547434 11 H s + 32 -0.469661 6 C py 7 -0.451374 1 C px - Vector 29 Occ=0.000000D+00 E= 6.494662D-01 - MO Center= -5.9D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.509004D-01 + MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.695643 6 C px 8 0.586787 1 C py - 27 -0.446127 6 C px 7 -0.425259 1 C px - 3 0.418235 1 C px 21 -0.350802 4 H s - 43 0.344095 10 C py 36 -0.334429 8 H s - 15 0.328613 2 C s 4 -0.309715 1 C py + 15 2.853409 2 C s 6 -1.136671 1 C s + 45 -1.041759 10 C s 7 -0.971444 1 C px + 47 0.921867 10 C py 30 -0.712005 6 C s + 16 -0.601585 2 C px 8 -0.545080 1 C py + 48 -0.468240 10 C pz 18 -0.353696 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.453354D-01 + MO Center= 2.7D-01, -1.7D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.795779 2 C py 7 1.291944 1 C px + 16 1.286954 2 C px 32 -1.166189 6 C py + 37 1.131877 8 H s 45 -1.131791 10 C s + 47 1.121636 10 C py 6 1.115475 1 C s + 35 -1.084764 7 H s 18 -0.790712 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.337993D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.882237 6 C s 16 -2.593851 2 C px + 31 -2.405145 6 C px 15 -2.322285 2 C s + 17 1.217724 2 C py 32 1.192999 6 C py + 18 -1.181165 2 C pz 33 -1.041879 6 C pz + 8 -0.855013 1 C py 46 0.812640 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.496280D-01 + MO Center= -3.8D-01, 7.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.597435 10 C px 8 0.560159 1 C py + 42 0.458620 10 C px 4 -0.442109 1 C py + 9 -0.377429 1 C pz 23 0.370557 5 H s + 51 0.353325 12 H s 27 -0.315035 6 C px + 47 -0.296377 10 C py 5 0.273781 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.906581D-01 + MO Center= -2.6D-01, -4.4D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.034504 1 C px 3 -0.671536 1 C px + 32 -0.607654 6 C py 16 0.526817 2 C px + 46 -0.454289 10 C px 31 -0.409398 6 C px + 47 0.405349 10 C py 48 -0.370317 10 C pz + 6 0.312965 1 C s 34 -0.304796 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.008912D-01 + MO Center= 3.4D-01, -8.7D-02, 3.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.757657 10 C py 29 -0.584915 6 C pz + 9 0.564324 1 C pz 33 0.502981 6 C pz + 43 -0.429558 10 C py 16 -0.405421 2 C px + 14 -0.394304 2 C pz 17 0.335464 2 C py + 15 0.277543 2 C s 49 -0.272669 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.133954D-01 + MO Center= 1.4D-01, 2.0D-01, -3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.722005 10 C py 16 0.707815 2 C px + 48 0.681619 10 C pz 15 -0.646726 2 C s + 8 0.607687 1 C py 7 0.516130 1 C px + 43 0.496258 10 C py 44 -0.466128 10 C pz + 18 0.438699 2 C pz 30 -0.431533 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.678647D-01 + MO Center= -3.7D-01, 1.2D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.895948 10 C pz 9 0.839917 1 C pz + 8 0.565205 1 C py 44 0.547865 10 C pz + 47 -0.511801 10 C py 5 -0.496725 1 C pz + 19 0.345767 3 H s 38 -0.344498 9 H s + 4 -0.338029 1 C py 21 -0.303898 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.120579D-01 + MO Center= 6.8D-01, -3.4D-01, 3.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.792105 6 C pz 29 -0.698618 6 C pz + 32 0.499706 6 C py 28 -0.444919 6 C py + 17 -0.417515 2 C py 16 0.363298 2 C px + 14 0.346835 2 C pz 48 -0.339497 10 C pz + 18 -0.289119 2 C pz 30 -0.285366 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.411383D-01 + MO Center= 1.8D-01, -1.7D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.985185 2 C py 47 0.755403 10 C py + 13 -0.647437 2 C py 16 0.629720 2 C px + 7 0.581583 1 C px 48 -0.510415 10 C pz + 8 0.480341 1 C py 34 0.455888 7 H s + 23 0.365752 5 H s 18 -0.355749 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.506959D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.662557 8 H s 31 -0.603228 6 C px + 7 -0.596584 1 C px 12 0.532396 2 C px + 34 0.511414 7 H s 30 -0.508312 6 C s + 27 0.454859 6 C px 46 -0.361296 10 C px + 16 -0.341476 2 C px 17 -0.325021 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.921898D-01 + MO Center= -6.6D-02, -6.8D-02, 7.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.483227 2 C pz 16 1.330370 2 C px + 30 -1.151873 6 C s 9 -1.055392 1 C pz + 46 -0.805375 10 C px 45 0.721096 10 C s + 6 0.689440 1 C s 48 -0.634869 10 C pz + 14 -0.556063 2 C pz 24 0.495751 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.351884D-01 + MO Center= -1.6D-01, -7.2D-03, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.178919 2 C px 8 1.147715 1 C py + 17 -1.019640 2 C py 48 0.954748 10 C pz + 46 -0.883955 10 C px 30 -0.846953 6 C s + 9 0.757318 1 C pz 22 -0.706571 4 H s + 50 -0.708877 11 H s 47 0.700336 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.736437D-01 + MO Center= -5.7D-01, 1.3D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962731 2 C px 30 -0.794528 6 C s + 18 0.590675 2 C pz 19 0.504551 3 H s + 38 0.497705 9 H s 8 0.485854 1 C py + 21 0.480847 4 H s 17 -0.471627 2 C py + 46 -0.473705 10 C px 49 0.472509 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.944898D-01 + MO Center= 1.4D-01, -7.3D-02, -8.2D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.338746 10 C px 17 -1.042890 2 C py + 8 0.860560 1 C py 16 -0.821507 2 C px + 52 -0.817744 12 H s 9 -0.770877 1 C pz + 24 0.759813 5 H s 6 -0.733117 1 C s + 35 0.699015 7 H s 37 -0.701398 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042338D+00 + MO Center= -5.8D-01, 1.1D-01, -3.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.761554 3 H s 18 0.693337 2 C pz + 39 0.613434 9 H s 19 -0.597898 3 H s + 50 -0.595369 11 H s 38 -0.545269 9 H s + 49 0.510968 11 H s 21 0.502713 4 H s + 22 -0.475756 4 H s 37 -0.437181 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.053872D+00 + MO Center= 7.3D-01, -4.8D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.411444 6 C py 35 1.264382 7 H s + 37 -1.216233 8 H s 31 0.850600 6 C px + 46 -0.776304 10 C px 22 0.700224 4 H s + 28 -0.702919 6 C py 8 -0.583667 1 C py + 33 -0.552204 6 C pz 52 0.543153 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079184D+00 + MO Center= -7.9D-01, 2.9D-01, -7.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.066463 9 H s 20 1.004004 3 H s + 50 0.848445 11 H s 22 -0.806529 4 H s + 38 0.681778 9 H s 19 -0.607575 3 H s + 9 0.554364 1 C pz 48 -0.523154 10 C pz + 49 -0.494957 11 H s 21 0.464195 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088731D+00 + MO Center= -2.6D-01, -2.6D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.841011 5 H s 24 -0.651255 5 H s + 51 -0.651244 12 H s 32 -0.620663 6 C py + 31 -0.503819 6 C px 46 0.478658 10 C px + 17 -0.464002 2 C py 52 0.418081 12 H s + 7 -0.414246 1 C px 16 -0.415525 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.112682D+00 + MO Center= 3.9D-01, -6.1D-02, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.915509 5 H s 52 0.908622 12 H s + 51 -0.810269 12 H s 23 -0.675756 5 H s + 31 0.643032 6 C px 37 -0.642810 8 H s + 35 -0.621215 7 H s 30 0.432047 6 C s + 6 -0.416740 1 C s 27 -0.407049 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147826D+00 + MO Center= -5.9D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884787 12 H s 47 0.856383 10 C py + 8 0.752821 1 C py 24 0.727241 5 H s + 46 0.608313 10 C px 50 -0.556419 11 H s + 6 -0.549590 1 C s 45 0.550671 10 C s + 49 0.511584 11 H s 21 -0.486309 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.166600D+00 + MO Center= 1.7D-01, -2.1D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.725609 2 C px 30 -1.655860 6 C s + 31 1.400268 6 C px 17 -1.376851 2 C py + 18 1.269251 2 C pz 35 -0.721784 7 H s + 45 0.721533 10 C s 15 0.701611 2 C s + 37 -0.696876 8 H s 32 -0.672489 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425774D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.303542 6 C s 26 -1.253695 6 C s + 11 -0.928216 2 C s 15 0.896191 2 C s + 16 -0.819104 2 C px 37 -0.622622 8 H s + 35 -0.595030 7 H s 2 -0.540630 1 C s + 41 -0.541888 10 C s 45 0.542431 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511438D+00 + MO Center= 6.4D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082406 2 C py 32 -2.236168 6 C py + 16 2.210262 2 C px 45 -1.499789 10 C s + 31 -1.398923 6 C px 18 -1.331077 2 C pz + 6 1.316025 1 C s 33 0.999966 6 C pz + 7 0.837654 1 C px 35 -0.792266 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745717D+00 + MO Center= 4.5D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.696390 6 C s 6 -2.043471 1 C s + 45 -1.811115 10 C s 16 -1.791064 2 C px + 15 -1.754800 2 C s 26 -1.301482 6 C s + 41 0.968165 10 C s 2 0.938673 1 C s + 31 -0.869773 6 C px 11 0.705630 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909065D+00 + MO Center= 6.8D-02, -5.2D-02, 3.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.973827 2 C s 45 -2.810563 10 C s + 6 -2.521239 1 C s 30 -2.218699 6 C s + 11 -1.633640 2 C s 41 0.995500 10 C s + 2 0.889881 1 C s 7 -0.586400 1 C px + 31 0.580354 6 C px 26 0.489801 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036066D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.144175 1 C s 45 -3.920755 10 C s + 17 2.168241 2 C py 16 1.613734 2 C px + 2 -1.530885 1 C s 41 1.458828 10 C s + 18 -0.924140 2 C pz 32 -0.843434 6 C py + 7 0.763200 1 C px 47 0.716992 10 C py center of mass -------------- - x = -0.03117663 y = 0.09240683 z = 0.12364782 + x = 0.16328084 y = -0.23445024 z = 0.10468912 moments of inertia (a.u.) ------------------ - 196.372394025597 -11.523296316437 13.842849894664 - -11.523296316437 210.003415122820 8.431081472193 - 13.842849894664 8.431081472193 379.620408939705 + 213.207561169781 -22.448608033760 -22.923971880646 + -22.448608033760 250.713268949639 77.454423637523 + -22.923971880646 77.454423637523 341.657710214614 Multipole analysis of the density --------------------------------- @@ -120184,19 +205911,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.079706 0.566801 0.566801 -1.213307 - 1 0 1 0 -0.209620 -1.003555 -1.003555 1.797489 - 1 0 0 1 -0.099816 -1.710832 -1.710832 3.321847 + 1 1 0 0 -0.156268 -2.126470 -2.126470 4.096672 + 1 0 1 0 0.050056 3.531843 3.531843 -7.013629 + 1 0 0 1 -0.125455 -1.333506 -1.333506 2.541556 - 2 2 0 0 -18.978547 -73.690190 -73.690190 128.401833 - 2 1 1 0 0.332019 -3.772555 -3.772555 7.877130 - 2 1 0 1 0.174431 4.393143 4.393143 -8.611855 - 2 0 2 0 -19.715925 -68.553525 -68.553525 117.391125 - 2 0 1 1 -0.671457 2.529780 2.529780 -5.731017 - 2 0 0 2 -20.966267 -16.794331 -16.794331 12.622394 + 2 2 0 0 -19.090630 -71.346225 -71.346225 123.601821 + 2 1 1 0 0.276592 -6.905646 -6.905646 14.087883 + 2 1 0 1 0.113094 -6.965111 -6.965111 14.043316 + 2 0 2 0 -19.378799 -60.660524 -60.660524 101.942249 + 2 0 1 1 -0.734615 24.332063 24.332063 -49.398742 + 2 0 0 2 -20.467864 -31.532836 -31.532836 42.597808 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -120217,28 +206005,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.441255 -1.289600 0.309113 0.002222 -0.004539 -0.005173 - 2 C -0.047485 0.297872 0.392107 0.007540 -0.009709 -0.013642 - 3 H -2.893118 -1.942537 -1.626485 -0.004838 -0.004436 -0.003477 - 4 H -4.001911 -0.133101 0.976697 0.007785 0.001648 -0.001602 - 5 H -2.262585 -3.000266 1.469437 0.000914 -0.003601 -0.002255 - 6 C 2.308743 -1.218835 -0.054736 0.006763 -0.008643 0.011872 - 7 H 2.351360 -3.059127 0.947903 0.003863 -0.004557 0.021892 - 8 H 4.074418 -0.202825 0.303718 0.003780 -0.001869 0.000627 - 9 H 1.653923 -0.843482 -2.056291 -0.043044 0.050127 0.006388 - 10 C 0.091800 2.776494 -0.044410 0.004624 -0.003443 -0.016564 - 11 H -1.556696 3.960540 0.037438 0.004135 -0.006727 0.005124 - 12 H 1.950484 3.622705 -0.343015 0.006257 -0.004251 -0.003188 + 1 C -2.256802 -1.551737 0.369750 -0.000087 0.000555 -0.000148 + 2 C 0.310816 -0.291284 0.254779 -0.000618 0.000533 0.001030 + 3 H -2.863030 -2.056795 -1.551442 0.000542 0.000474 -0.000133 + 4 H -3.690340 -0.263550 1.137026 -0.000737 -0.000038 -0.000928 + 5 H -2.213026 -3.269092 1.515678 0.000140 0.000556 -0.000558 + 6 C 2.417271 -1.317089 1.181392 -0.000416 0.000162 -0.000593 + 7 H 2.434412 -3.120389 2.155417 0.000889 0.000212 -0.000818 + 8 H 4.225991 -0.380766 0.935726 -0.000776 0.000407 -0.001696 + 9 H -0.015141 1.657393 -3.229245 0.001422 -0.004156 0.002232 + 10 C 0.372856 2.139560 -1.250290 -0.000250 -0.000053 0.001197 + 11 H -1.067702 3.484832 -0.606263 0.000554 0.001035 0.000371 + 12 H 2.220656 3.058033 -1.149130 -0.000663 0.000312 0.000043 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.32439316711020 + neb: final energy -156.37230066093315 neb: running bead 5 NWChem DFT Module @@ -120248,6 +206036,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -120264,9 +206062,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -120295,7 +206093,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -120307,316 +206105,570 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 849.7 - Time prior to 1st pass: 849.7 + Time after variat. SCF: 135.8 + Time prior to 1st pass: 135.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.944D+05 #integrals = 8.820D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2317978024 -2.77D+02 1.35D-04 1.93D-05 850.4 - d= 0,ls=0.0,diis 2 -156.2318024243 -4.62D-06 3.76D-05 1.19D-06 850.8 - d= 0,ls=0.0,diis 3 -156.2318024130 1.14D-08 1.79D-05 1.59D-06 851.1 - d= 0,ls=0.0,diis 4 -156.2318026115 -1.99D-07 4.21D-06 2.25D-08 851.4 - d= 0,ls=0.0,diis 5 -156.2318026134 -1.94D-09 2.17D-06 9.25D-09 851.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2318026146 -1.21D-09 6.63D-07 1.26D-09 851.9 - d= 0,ls=0.0,diis 7 -156.2318026148 -1.90D-10 1.82D-07 2.19D-11 852.3 + d= 0,ls=0.0,diis 1 -156.3726581158 -2.76D+02 1.07D-07 1.13D-11 135.9 + d= 0,ls=0.0,diis 2 -156.3726581158 1.71D-13 5.47D-08 1.58D-11 135.9 - Total DFT energy = -156.231802614796 - One electron energy = -446.275684567382 - Coulomb energy = 194.291680361827 - Exchange-Corr. energy = -24.528600694254 - Nuclear repulsion energy = 120.280802285014 + Total DFT energy = -156.372658115829 + One electron energy = -444.651510909841 + Coulomb energy = 193.591760892428 + Exchange-Corr. energy = -24.590104328934 + Nuclear repulsion energy = 119.277196230518 - Numeric. integr. density = 31.999984312881 + Numeric. integr. density = 31.999994758364 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009057D+01 - MO Center= 4.9D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013005D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985554 10 C s + 10 0.985530 2 C s 11 0.109969 2 C s + 15 -0.094840 2 C s 30 0.032897 6 C s - Vector 5 Occ=2.000000D+00 E=-8.428362D-01 - MO Center= 1.2D-01, 5.5D-02, -3.7D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011312D+01 + MO Center= -1.1D+00, -6.3D-01, 1.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.449986 2 C s 30 0.187957 6 C s - 10 -0.173422 2 C s 6 0.167610 1 C s - 11 0.163710 2 C s + 1 0.935444 1 C s 40 -0.312936 10 C s + 2 0.107492 1 C s 6 -0.092290 1 C s + 41 -0.037870 10 C s 45 0.037511 10 C s - Vector 6 Occ=2.000000D+00 E=-7.034118D-01 - MO Center= -8.0D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011227D+01 + MO Center= 5.5D-02, 9.4D-01, -5.8D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574587 1 C s 30 -0.203401 6 C s - 1 -0.188598 1 C s 2 0.178754 1 C s + 40 0.935048 10 C s 1 0.311810 1 C s + 41 0.105938 10 C s 45 -0.086557 10 C s + 2 0.033434 1 C s - Vector 7 Occ=2.000000D+00 E=-6.662131D-01 - MO Center= 4.3D-01, 4.1D-01, 5.4D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010162D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413086 10 C s 30 0.403699 6 C s - 13 -0.200989 2 C py 41 -0.162044 10 C s - 40 0.158147 10 C s + 25 0.985092 6 C s 26 0.106429 6 C s + 30 -0.080849 6 C s 15 0.025122 2 C s - Vector 8 Occ=2.000000D+00 E=-5.307554D-01 - MO Center= 4.8D-01, 1.1D-01, 8.1D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030703D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.460123 2 C s 30 -0.327955 6 C s - 45 -0.300908 10 C s 6 -0.163927 1 C s - 27 -0.159792 6 C px + 15 0.333461 2 C s 6 0.240280 1 C s + 45 0.239248 10 C s 30 0.198023 6 C s + 11 0.171512 2 C s 10 -0.161976 2 C s + 26 0.113090 6 C s 25 -0.102420 6 C s + 40 -0.100287 10 C s 1 -0.099523 1 C s - Vector 9 Occ=2.000000D+00 E=-4.761352D-01 - MO Center= -1.3D-01, -1.5D-01, 1.7D-03, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.901262D-01 + MO Center= -5.2D-01, 2.1D-02, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.178089 2 C px 42 0.170831 10 C px - 15 -0.167295 2 C s 28 0.152882 6 C py - 3 -0.152011 1 C px + 6 0.487540 1 C s 45 -0.433090 10 C s + 1 -0.159832 1 C s 2 0.151198 1 C s + 40 0.141752 10 C s 41 -0.133657 10 C s + 13 -0.101692 2 C py 23 0.097013 5 H s + 12 -0.092510 2 C px 19 0.090694 3 H s - Vector 10 Occ=2.000000D+00 E=-4.493114D-01 - MO Center= -5.4D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787188D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.207424 2 C py 43 -0.200653 10 C py - 27 0.192662 6 C px 45 -0.185912 10 C s - 4 0.180614 1 C py 17 0.167425 2 C py - 3 -0.157011 1 C px + 30 0.415812 6 C s 45 -0.334026 10 C s + 6 -0.245554 1 C s 26 0.172440 6 C s + 25 -0.163569 6 C s 12 0.155196 2 C px + 40 0.108980 10 C s 41 -0.104497 10 C s + 34 0.095395 7 H s 36 0.093689 8 H s - Vector 11 Occ=2.000000D+00 E=-4.316204D-01 - MO Center= -6.2D-01, -2.2D-01, 4.0D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.207150D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.280093 1 C pz 9 0.220731 1 C pz - 19 -0.155128 3 H s 42 0.153064 10 C px + 15 0.464090 2 C s 30 -0.283064 6 C s + 6 -0.188384 1 C s 45 -0.184572 10 C s + 27 -0.178897 6 C px 3 0.140839 1 C px + 43 -0.139452 10 C py 11 0.138686 2 C s + 10 -0.134476 2 C s 34 -0.128004 7 H s - Vector 12 Occ=2.000000D+00 E=-3.842612D-01 - MO Center= -5.5D-01, 8.0D-04, 6.0D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513184D-01 + MO Center= 4.5D-01, -2.8D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.233794 10 C py 13 0.224312 2 C py - 4 -0.202606 1 C py 21 -0.175435 4 H s - 22 -0.171236 4 H s 8 -0.160326 1 C py + 28 0.222796 6 C py 3 -0.174728 1 C px + 13 0.153762 2 C py 34 -0.151726 7 H s + 32 0.143638 6 C py 36 0.135092 8 H s + 12 0.131012 2 C px 42 0.129883 10 C px + 27 0.125535 6 C px 35 -0.121839 7 H s - Vector 13 Occ=2.000000D+00 E=-3.759973D-01 - MO Center= 9.0D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.439133D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.245699 10 C px 4 0.184913 1 C py - 28 -0.178608 6 C py 46 0.179227 10 C px - 51 0.152255 12 H s + 4 0.198300 1 C py 27 0.194872 6 C px + 12 -0.179664 2 C px 42 -0.178027 10 C px + 23 -0.156020 5 H s 51 -0.144344 12 H s + 8 0.142222 1 C py 46 -0.130959 10 C px + 30 0.123808 6 C s 43 -0.124202 10 C py - Vector 14 Occ=2.000000D+00 E=-3.595731D-01 - MO Center= 1.9D-01, -1.4D-01, 1.1D-01, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.300641D-01 + MO Center= -5.6D-01, 1.8D-01, -3.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.215017 1 C px 7 0.168630 1 C px - 37 0.167905 8 H s 28 0.161439 6 C py - 13 -0.157533 2 C py 12 -0.154691 2 C px - 36 0.153541 8 H s + 5 0.208255 1 C pz 44 0.209131 10 C pz + 48 0.154607 10 C pz 9 0.152822 1 C pz + 38 -0.144865 9 H s 19 -0.141266 3 H s + 14 0.133456 2 C pz 39 -0.133216 9 H s + 4 0.131771 1 C py 21 0.132026 4 H s - Vector 15 Occ=2.000000D+00 E=-3.390790D-01 - MO Center= 1.1D-01, -5.6D-02, -3.6D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.840992D-01 + MO Center= -7.2D-01, 2.3D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.236378 2 C px 39 -0.191980 9 H s - 27 -0.177538 6 C px 16 0.175592 2 C px - 14 0.174427 2 C pz 28 0.156348 6 C py - 18 0.151412 2 C pz + 5 0.243916 1 C pz 44 -0.229562 10 C pz + 9 0.195158 1 C pz 48 -0.182732 10 C pz + 38 0.173239 9 H s 19 -0.169708 3 H s + 39 0.157536 9 H s 20 -0.154130 3 H s + 43 -0.154280 10 C py 21 0.152427 4 H s - Vector 16 Occ=2.000000D+00 E=-1.760759D-01 - MO Center= 5.2D-01, 4.3D-01, -1.5D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.692939D-01 + MO Center= 2.8D-02, -8.2D-02, 6.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.428731 10 C pz 33 0.390482 6 C pz - 44 -0.340387 10 C pz 29 0.291942 6 C pz - 18 -0.194101 2 C pz 30 -0.175021 6 C s - 39 -0.173015 9 H s + 42 0.244554 10 C px 4 0.199135 1 C py + 46 0.192201 10 C px 23 -0.173125 5 H s + 51 0.171983 12 H s 24 -0.163919 5 H s + 52 0.162037 12 H s 8 0.156924 1 C py + 28 -0.151660 6 C py 5 -0.124841 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.164637D-02 - MO Center= 2.5D-01, 3.6D-01, -8.0D-02, r^2= 2.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.653305D-01 + MO Center= -7.1D-02, 1.6D-02, -2.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.596801 2 C pz 48 -0.547342 10 C pz - 30 0.451406 6 C s 33 -0.376754 6 C pz - 14 0.332039 2 C pz 44 -0.299852 10 C pz - 45 0.295726 10 C s 20 0.282405 3 H s - 29 -0.215965 6 C pz 35 -0.201998 7 H s + 12 0.231669 2 C px 27 -0.207256 6 C px + 3 -0.202876 1 C px 42 -0.184175 10 C px + 46 -0.157409 10 C px 7 -0.156163 1 C px + 16 0.145408 2 C px 50 0.124693 11 H s + 22 0.114873 4 H s 31 -0.114179 6 C px - Vector 18 Occ=0.000000D+00 E= 3.507333D-02 - MO Center= 4.3D-01, -2.3D-01, -7.2D-01, r^2= 2.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.338913D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.226994 9 H s 30 -0.527120 6 C s - 18 0.497234 2 C pz 20 0.439318 3 H s - 33 0.375605 6 C pz 6 -0.327130 1 C s - 15 -0.305672 2 C s 38 0.232019 9 H s - 14 0.225123 2 C pz 35 0.212341 7 H s + 13 0.228563 2 C py 43 -0.214517 10 C py + 3 -0.200294 1 C px 47 -0.167305 10 C py + 17 0.157346 2 C py 4 -0.155380 1 C py + 12 0.155181 2 C px 7 -0.153658 1 C px + 35 0.153760 7 H s 37 -0.153708 8 H s - Vector 19 Occ=0.000000D+00 E= 1.285762D-01 - MO Center= -3.3D-01, -1.3D-01, 2.7D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.414038D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.380727 1 C s 22 -0.854529 4 H s - 24 -0.851291 5 H s 52 -0.654945 12 H s - 37 -0.651346 8 H s 45 0.598640 10 C s - 30 0.539261 6 C s 47 0.502792 10 C py - 50 -0.486946 11 H s 35 -0.477294 7 H s + 33 0.331919 6 C pz 29 0.305575 6 C pz + 18 0.271255 2 C pz 14 0.263210 2 C pz + 32 0.177982 6 C py 28 0.165789 6 C py + 13 0.155304 2 C py 17 0.151477 2 C py + 39 0.129513 9 H s 20 0.128333 3 H s - Vector 20 Occ=0.000000D+00 E= 1.607744D-01 - MO Center= 1.7D-01, -7.2D-01, 3.3D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.523827D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.094020 7 H s 32 0.824439 6 C py - 37 -0.792106 8 H s 8 0.773031 1 C py - 24 0.773270 5 H s 22 -0.699387 4 H s - 6 0.559253 1 C s 15 -0.408924 2 C s - 33 -0.367955 6 C pz 52 -0.320157 12 H s + 33 -0.555915 6 C pz 18 0.519500 2 C pz + 14 0.320465 2 C pz 17 0.312339 2 C py + 32 -0.303743 6 C py 39 0.299341 9 H s + 20 0.294649 3 H s 29 -0.295799 6 C pz + 22 -0.229751 4 H s 50 -0.215057 11 H s - Vector 21 Occ=0.000000D+00 E= 1.645384D-01 - MO Center= -7.1D-01, 2.3D-01, 2.7D-01, r^2= 5.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.199563D-01 + MO Center= -2.1D-01, 5.1D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.922901 4 H s 50 0.896380 11 H s - 24 -0.866625 5 H s 7 0.801621 1 C px - 52 -0.760182 12 H s 46 0.708394 10 C px - 8 -0.487864 1 C py 6 0.469093 1 C s - 30 -0.376259 6 C s 16 0.361825 2 C px + 6 1.253318 1 C s 45 1.227087 10 C s + 52 -0.692294 12 H s 24 -0.668860 5 H s + 22 -0.652811 4 H s 30 0.652246 6 C s + 50 -0.638827 11 H s 20 -0.627313 3 H s + 39 -0.610944 9 H s 37 -0.545196 8 H s - Vector 22 Occ=0.000000D+00 E= 1.766107D-01 - MO Center= -2.7D-01, -2.3D-01, -1.6D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.584550D-01 + MO Center= -1.1D-01, 2.5D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.647284 1 C s 20 -1.154804 3 H s - 30 -0.777503 6 C s 52 0.778492 12 H s - 37 0.732722 8 H s 45 -0.713255 10 C s - 24 -0.658794 5 H s 22 -0.531156 4 H s - 35 0.433133 7 H s 31 -0.402278 6 C px + 52 -0.858963 12 H s 46 0.813848 10 C px + 24 -0.721267 5 H s 50 0.711389 11 H s + 22 0.671419 4 H s 39 0.639023 9 H s + 37 -0.588475 8 H s 20 0.544709 3 H s + 8 -0.486716 1 C py 7 0.450274 1 C px - Vector 23 Occ=0.000000D+00 E= 1.986719D-01 - MO Center= 7.3D-01, -1.1D-01, 1.5D-01, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.666165D-01 + MO Center= 4.6D-01, -5.8D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.717146 6 C s 37 -1.009220 8 H s - 45 -1.003603 10 C s 35 -0.957623 7 H s - 50 0.705224 11 H s 52 0.658838 12 H s - 15 -0.649828 2 C s 20 -0.600497 3 H s - 9 -0.519372 1 C pz 22 0.379220 4 H s + 35 1.052255 7 H s 37 -0.846264 8 H s + 32 0.674106 6 C py 24 0.607892 5 H s + 6 0.560588 1 C s 45 -0.557800 10 C s + 8 0.545877 1 C py 22 -0.452350 4 H s + 20 -0.427096 3 H s 50 0.395516 11 H s - Vector 24 Occ=0.000000D+00 E= 2.059070D-01 - MO Center= -9.2D-01, 1.5D-01, -1.4D-01, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.835666D-01 + MO Center= -6.0D-01, 3.9D-02, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.375197 10 C s 20 -1.184246 3 H s - 9 -1.082759 1 C pz 50 -0.858135 11 H s - 22 0.777785 4 H s 24 0.658512 5 H s - 52 -0.654751 12 H s 15 -0.486345 2 C s - 18 0.439518 2 C pz 39 0.392284 9 H s + 6 1.690003 1 C s 45 -1.561624 10 C s + 24 -0.906139 5 H s 20 -0.810081 3 H s + 39 0.791411 9 H s 52 0.739944 12 H s + 50 0.701244 11 H s 22 -0.680922 4 H s + 37 0.300617 8 H s 7 -0.286866 1 C px - Vector 25 Occ=0.000000D+00 E= 2.403760D-01 - MO Center= -3.1D-01, 2.0D-02, 1.7D-01, r^2= 4.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.904876D-01 + MO Center= 5.5D-01, -3.1D-01, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.487840 2 C s 7 -0.980146 1 C px - 6 -0.953815 1 C s 50 0.906849 11 H s - 30 -0.798485 6 C s 45 -0.754853 10 C s - 31 0.745270 6 C px 46 0.673820 10 C px - 24 0.564895 5 H s 17 -0.506584 2 C py + 30 1.441783 6 C s 37 -0.887850 8 H s + 35 -0.870812 7 H s 45 -0.828175 10 C s + 39 0.761347 9 H s 52 0.597747 12 H s + 24 0.543306 5 H s 20 0.525942 3 H s + 6 -0.506987 1 C s 22 -0.506699 4 H s - Vector 26 Occ=0.000000D+00 E= 2.437636D-01 - MO Center= 2.1D-01, -8.9D-02, 2.6D-01, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 2.000440D-01 + MO Center= -4.2D-01, -2.6D-01, 1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.266745 2 C s 35 1.002477 7 H s - 37 -1.000357 8 H s 8 -0.923191 1 C py - 32 0.807299 6 C py 22 0.784711 4 H s - 6 -0.713445 1 C s 52 0.690299 12 H s - 50 -0.676747 11 H s 24 -0.593496 5 H s + 30 1.099426 6 C s 20 -0.936381 3 H s + 22 0.897765 4 H s 9 -0.890655 1 C pz + 35 -0.699606 7 H s 50 0.654623 11 H s + 37 -0.543058 8 H s 48 -0.537573 10 C pz + 39 -0.492764 9 H s 45 -0.493662 10 C s - Vector 27 Occ=0.000000D+00 E= 3.437331D-01 - MO Center= 3.1D-01, 1.8D-01, 6.9D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.046834D-01 + MO Center= -7.0D-01, 5.5D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.305323 2 C px 30 -1.350536 6 C s - 46 -1.336754 10 C px 32 -1.194318 6 C py - 15 1.083782 2 C s 31 1.042288 6 C px - 52 1.020988 12 H s 50 -0.997186 11 H s - 6 0.939264 1 C s 7 0.850619 1 C px + 50 -1.111155 11 H s 39 1.069881 9 H s + 20 -0.874157 3 H s 48 0.843610 10 C pz + 22 0.834220 4 H s 9 -0.681319 1 C pz + 47 0.597762 10 C py 8 -0.388931 1 C py + 30 -0.265140 6 C s 35 0.224437 7 H s - Vector 28 Occ=0.000000D+00 E= 3.949731D-01 - MO Center= 1.4D-01, 9.2D-01, -2.7D-02, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 2.349884D-01 + MO Center= 2.6D-01, -4.7D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.825808 2 C py 45 -2.435470 10 C s - 47 2.348520 10 C py 15 1.570266 2 C s - 31 -1.147671 6 C px 37 0.739445 8 H s - 7 0.705231 1 C px 30 0.673483 6 C s - 52 -0.488849 12 H s 48 -0.479309 10 C pz + 52 -1.088231 12 H s 24 1.004269 5 H s + 46 0.871591 10 C px 37 0.767938 8 H s + 35 -0.695842 7 H s 8 0.637657 1 C py + 22 -0.606463 4 H s 50 0.536387 11 H s + 7 -0.474566 1 C px 32 -0.470301 6 C py - Vector 29 Occ=0.000000D+00 E= 6.448497D-01 - MO Center= -1.6D-01, -4.2D-01, 2.3D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.495205D-01 + MO Center= -2.5D-01, -7.2D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.501788 1 C px 8 -0.487737 1 C py - 31 -0.453303 6 C px 47 0.439741 10 C py - 3 -0.437311 1 C px 43 -0.408018 10 C py - 27 0.389858 6 C px 21 0.366800 4 H s - 32 -0.338832 6 C py 39 0.310154 9 H s + 15 2.845741 2 C s 6 -1.141988 1 C s + 45 -1.034653 10 C s 7 -0.951513 1 C px + 47 0.908681 10 C py 30 -0.695921 6 C s + 16 -0.601741 2 C px 8 -0.563093 1 C py + 48 -0.505906 10 C pz 18 -0.341621 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449488D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.795355 2 C py 7 1.295652 1 C px + 16 1.267077 2 C px 32 -1.151683 6 C py + 37 1.124661 8 H s 6 1.115367 1 C s + 45 -1.108645 10 C s 47 1.113197 10 C py + 35 -1.082867 7 H s 18 -0.796774 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.344691D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.866839 6 C s 16 -2.588291 2 C px + 31 -2.396281 6 C px 15 -2.322331 2 C s + 17 1.200827 2 C py 18 -1.194057 2 C pz + 32 1.189818 6 C py 33 -1.071659 6 C pz + 8 -0.853213 1 C py 46 0.810912 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.493413D-01 + MO Center= -3.7D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.605742 10 C px 8 0.561697 1 C py + 42 0.461624 10 C px 4 -0.441087 1 C py + 9 -0.377105 1 C pz 23 0.370890 5 H s + 51 0.353710 12 H s 27 -0.314978 6 C px + 47 -0.278860 10 C py 5 0.273402 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910296D-01 + MO Center= -2.0D-01, -3.6D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.001728 1 C px 3 -0.648073 1 C px + 32 -0.613792 6 C py 47 0.486567 10 C py + 16 0.468344 2 C px 46 -0.449285 10 C px + 31 -0.408532 6 C px 48 -0.375234 10 C pz + 43 -0.325689 10 C py 34 -0.311108 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.005656D-01 + MO Center= 3.1D-01, -1.5D-01, 6.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.687141 10 C py 29 -0.578571 6 C pz + 9 0.558119 1 C pz 33 0.484252 6 C pz + 14 -0.406234 2 C pz 16 -0.408096 2 C px + 43 -0.393537 10 C py 7 -0.317058 1 C px + 17 0.289976 2 C py 13 -0.275237 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.117395D-01 + MO Center= 1.1D-01, 2.0D-01, -5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.750760 10 C py 16 -0.731610 2 C px + 48 -0.681105 10 C pz 15 0.675969 2 C s + 8 -0.607727 1 C py 7 -0.542570 1 C px + 43 -0.504134 10 C py 44 0.456756 10 C pz + 18 -0.453838 2 C pz 30 0.443708 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.677038D-01 + MO Center= -3.9D-01, 1.0D-01, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.883616 10 C pz 9 0.866509 1 C pz + 8 0.555522 1 C py 44 0.533607 10 C pz + 5 -0.507476 1 C pz 47 -0.492471 10 C py + 19 0.342113 3 H s 38 -0.343541 9 H s + 4 -0.337258 1 C py 21 -0.304093 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.115330D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.812876 6 C pz 29 -0.714964 6 C pz + 32 0.494619 6 C py 28 -0.439344 6 C py + 17 -0.372562 2 C py 14 0.361657 2 C pz + 18 -0.347922 2 C pz 16 0.313108 2 C px + 48 -0.288641 10 C pz 9 -0.261254 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403301D-01 + MO Center= 1.1D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.032032 2 C py 47 0.785053 10 C py + 13 -0.646158 2 C py 7 0.634230 1 C px + 16 0.583309 2 C px 48 -0.494991 10 C pz + 8 0.464233 1 C py 34 0.439040 7 H s + 18 -0.432513 2 C pz 23 0.380487 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.504084D-01 + MO Center= 1.1D+00, -6.2D-01, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.668730 8 H s 31 0.643421 6 C px + 7 0.565733 1 C px 34 -0.536124 7 H s + 12 -0.518068 2 C px 30 0.492272 6 C s + 27 -0.462260 6 C px 46 0.348181 10 C px + 16 0.331192 2 C px 33 0.309266 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.965288D-01 + MO Center= -7.0D-02, -4.5D-03, 2.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.458059 2 C px 18 1.411868 2 C pz + 30 -1.239467 6 C s 9 -1.026916 1 C pz + 46 -0.875872 10 C px 6 0.732352 1 C s + 45 0.718568 10 C s 48 -0.682329 10 C pz + 24 0.531924 5 H s 52 0.520686 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.343101D-01 + MO Center= -1.4D-01, -6.5D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.099628 1 C py 16 1.098368 2 C px + 17 -0.985610 2 C py 48 0.987048 10 C pz + 46 -0.843550 10 C px 9 0.819923 1 C pz + 30 -0.759424 6 C s 47 0.709587 10 C py + 18 -0.697429 2 C pz 50 -0.696703 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.729869D-01 + MO Center= -5.6D-01, 1.6D-01, -3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.964177 2 C px 30 -0.783629 6 C s + 18 0.556080 2 C pz 38 0.499564 9 H s + 19 0.495936 3 H s 21 0.482097 4 H s + 46 -0.483450 10 C px 49 0.480062 11 H s + 8 0.473693 1 C py 17 -0.465156 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942717D-01 + MO Center= 1.3D-01, -1.1D-01, 1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315400 10 C px 17 -1.047884 2 C py + 8 0.893940 1 C py 16 -0.786433 2 C px + 52 -0.790236 12 H s 24 0.770774 5 H s + 9 -0.757946 1 C pz 6 -0.716635 1 C s + 35 0.708665 7 H s 37 -0.702127 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042355D+00 + MO Center= -6.1D-01, 1.8D-01, -3.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.731527 3 H s 18 0.692742 2 C pz + 39 0.644232 9 H s 50 -0.619136 11 H s + 19 -0.584372 3 H s 38 -0.570826 9 H s + 49 0.525894 11 H s 21 0.512137 4 H s + 22 -0.502914 4 H s 33 -0.407932 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053153D+00 + MO Center= 7.9D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.430648 6 C py 35 1.285451 7 H s + 37 -1.232563 8 H s 31 0.863481 6 C px + 46 -0.770709 10 C px 28 -0.713984 6 C py + 22 0.646073 4 H s 8 -0.581654 1 C py + 33 -0.574077 6 C pz 52 0.525454 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077920D+00 + MO Center= -8.8D-01, 2.8D-01, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.033263 9 H s 20 1.022946 3 H s + 50 0.870868 11 H s 22 -0.849876 4 H s + 38 0.652640 9 H s 19 -0.625163 3 H s + 9 0.573498 1 C pz 48 -0.534603 10 C pz + 49 -0.506778 11 H s 21 0.496774 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088231D+00 + MO Center= -2.0D-01, -2.3D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.833963 5 H s 51 -0.682794 12 H s + 24 -0.650780 5 H s 32 -0.617449 6 C py + 31 -0.491731 6 C px 17 -0.473749 2 C py + 52 0.469374 12 H s 46 0.459310 10 C px + 7 -0.418157 1 C px 16 -0.414377 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111351D+00 + MO Center= 4.1D-01, -7.2D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936289 12 H s 24 0.905158 5 H s + 51 -0.808855 12 H s 23 -0.685002 5 H s + 31 0.677841 6 C px 37 -0.665589 8 H s + 35 -0.612120 7 H s 27 -0.417693 6 C px + 30 0.398805 6 C s 6 -0.387950 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147262D+00 + MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.866488 12 H s 47 0.807854 10 C py + 8 0.790141 1 C py 24 0.740839 5 H s + 46 0.620590 10 C px 45 0.585420 10 C s + 6 -0.537150 1 C s 50 -0.536411 11 H s + 21 -0.506357 4 H s 49 0.506453 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167496D+00 + MO Center= 2.0D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736248 2 C px 30 -1.660800 6 C s + 31 1.386246 6 C px 17 -1.363639 2 C py + 18 1.291535 2 C pz 15 0.715220 2 C s + 35 -0.709830 7 H s 37 -0.703948 8 H s + 45 0.692182 10 C s 6 0.687431 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.424701D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296261 6 C s 26 -1.250945 6 C s + 11 -0.929789 2 C s 15 0.901229 2 C s + 16 -0.812781 2 C px 37 -0.620140 8 H s + 35 -0.594247 7 H s 41 -0.543696 10 C s + 2 -0.538918 1 C s 45 0.535348 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509706D+00 + MO Center= 6.3D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079693 2 C py 32 -2.219420 6 C py + 16 2.195037 2 C px 45 -1.458958 10 C s + 31 -1.393204 6 C px 18 -1.334712 2 C pz + 6 1.324901 1 C s 33 0.989378 6 C pz + 7 0.846271 1 C px 35 -0.778095 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743122D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.709848 6 C s 6 -1.995368 1 C s + 45 -1.834791 10 C s 15 -1.774923 2 C s + 16 -1.764695 2 C px 26 -1.305904 6 C s + 41 0.966841 10 C s 2 0.928282 1 C s + 31 -0.885023 6 C px 11 0.711897 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910188D+00 + MO Center= 5.1D-02, -6.5D-02, 2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940919 2 C s 45 -2.771803 10 C s + 6 -2.582886 1 C s 30 -2.186124 6 C s + 11 -1.627656 2 C s 41 0.982963 10 C s + 2 0.916819 1 C s 7 -0.594863 1 C px + 31 0.567248 6 C px 52 0.494291 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034130D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.114419 1 C s 45 -3.938001 10 C s + 17 2.169594 2 C py 16 1.603886 2 C px + 2 -1.522808 1 C s 41 1.463392 10 C s + 18 -0.940799 2 C pz 32 -0.857329 6 C py + 7 0.757416 1 C px 47 0.703317 10 C py center of mass -------------- - x = -0.01266331 y = 0.06976868 z = 0.10557546 + x = 0.16143794 y = -0.23392821 z = 0.09585991 moments of inertia (a.u.) ------------------ - 196.221962063420 -10.582078654072 7.252639369910 - -10.582078654072 212.464588744143 18.833336103458 - 7.252639369910 18.833336103458 381.610762464745 + 214.600286751620 -22.210591404519 -23.200239387695 + -22.210591404519 251.439573785672 78.415489593746 + -23.200239387695 78.415489593746 341.962358078754 Multipole analysis of the density --------------------------------- @@ -120625,19 +206677,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.256888 0.343129 0.343129 -0.943146 - 1 0 1 0 -0.236855 -0.863810 -0.863810 1.490766 - 1 0 0 1 -0.050223 -1.485350 -1.485350 2.920476 + 1 1 0 0 -0.156421 -2.092583 -2.092583 4.028745 + 1 0 1 0 0.054760 3.510877 3.510877 -6.966995 + 1 0 0 1 -0.121666 -1.201001 -1.201001 2.280336 - 2 2 0 0 -19.278192 -74.179512 -74.179512 129.080832 - 2 1 1 0 0.744487 -3.609824 -3.609824 7.964136 - 2 1 0 1 0.181307 2.376580 2.376580 -4.571854 - 2 0 2 0 -20.406442 -68.609413 -68.609413 116.812383 - 2 0 1 1 -0.691907 5.646968 5.646968 -11.985842 - 2 0 0 2 -21.122354 -16.905705 -16.905705 12.689055 + 2 2 0 0 -19.089814 -71.288879 -71.288879 123.487945 + 2 1 1 0 0.255318 -6.835285 -6.835285 13.925888 + 2 1 0 1 0.138747 -7.032839 -7.032839 14.204425 + 2 0 2 0 -19.370689 -60.828159 -60.828159 102.285629 + 2 0 1 1 -0.781548 24.604350 24.604350 -49.990247 + 2 0 0 2 -20.449344 -31.795537 -31.795537 43.141729 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -120658,28 +206771,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.439551 -1.299271 0.301565 0.001659 -0.003793 -0.003300 - 2 C 0.019659 0.217231 0.284162 0.012813 -0.021204 -0.005659 - 3 H -2.985211 -1.915120 -1.610472 -0.003502 -0.002174 -0.002765 - 4 H -3.940415 -0.097486 1.036457 0.004184 0.000851 -0.001610 - 5 H -2.266984 -3.002074 1.466392 -0.000260 -0.002436 -0.001659 - 6 C 2.367315 -1.271227 0.123634 0.003687 -0.005673 0.025701 - 7 H 2.393070 -3.130103 1.066091 0.003892 -0.004218 0.020729 - 8 H 4.113865 -0.201584 0.294064 0.001791 -0.000298 -0.001703 - 9 H 1.121616 -0.139530 -2.037300 -0.042414 0.056905 -0.010990 - 10 C 0.092991 2.757931 -0.209532 0.006858 -0.007524 -0.026726 - 11 H -1.562244 3.894390 0.038696 0.006807 -0.006432 0.007939 - 12 H 1.940673 3.654292 -0.332426 0.004484 -0.004005 0.000044 + 1 C -2.256030 -1.553520 0.368038 -0.000146 0.000399 0.000340 + 2 C 0.312969 -0.297041 0.234128 -0.000554 0.000219 0.001247 + 3 H -2.875070 -2.038039 -1.552830 0.001202 0.000869 0.000071 + 4 H -3.678306 -0.265237 1.157467 -0.000830 0.000037 -0.000740 + 5 H -2.211273 -3.280243 1.501671 -0.000168 0.000182 -0.000287 + 6 C 2.415289 -1.316028 1.184106 -0.000406 0.000025 0.000659 + 7 H 2.437332 -3.122070 2.158933 0.001689 -0.000896 -0.000638 + 8 H 4.227476 -0.383591 0.947831 -0.000626 0.000112 -0.001304 + 9 H -0.069820 1.725817 -3.255214 0.000458 -0.001286 0.000871 + 10 C 0.366058 2.143061 -1.269566 -0.000265 -0.000291 0.000597 + 11 H -1.054389 3.493820 -0.593361 0.000288 0.000733 -0.000952 + 12 H 2.223077 3.043714 -1.184395 -0.000642 -0.000102 0.000136 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.23180261479638 + neb: final energy -156.37265811582904 neb: running bead 6 NWChem DFT Module @@ -120689,6 +206802,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -120705,9 +206828,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -120736,7 +206859,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -120748,313 +206871,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 852.9 - Time prior to 1st pass: 852.9 + Time after variat. SCF: 136.2 + Time prior to 1st pass: 136.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.942D+05 #integrals = 8.824D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2296394179 -2.76D+02 1.38D-04 1.97D-05 853.5 - d= 0,ls=0.0,diis 2 -156.2296442327 -4.81D-06 4.02D-05 1.27D-06 853.8 - d= 0,ls=0.0,diis 3 -156.2296441810 5.17D-08 2.25D-05 1.98D-06 854.1 - d= 0,ls=0.0,diis 4 -156.2296444211 -2.40D-07 7.25D-06 1.13D-07 854.4 - d= 0,ls=0.0,diis 5 -156.2296444361 -1.49D-08 2.52D-06 1.10D-08 854.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2296444377 -1.65D-09 6.06D-07 8.79D-10 855.0 - d= 0,ls=0.0,diis 7 -156.2296444378 -1.28D-10 1.85D-07 2.24D-11 855.2 + d= 0,ls=0.0,diis 1 -156.3728556431 -2.76D+02 1.60D-07 3.61D-11 136.3 + d= 0,ls=0.0,diis 2 -156.3728556431 1.31D-12 9.25D-08 4.70D-11 136.3 - Total DFT energy = -156.229644437828 - One electron energy = -446.230644025749 - Coulomb energy = 194.266981694981 - Exchange-Corr. energy = -24.528014578693 - Nuclear repulsion energy = 120.262032471632 + Total DFT energy = -156.372855643140 + One electron energy = -444.602203658196 + Coulomb energy = 193.566503501234 + Exchange-Corr. energy = -24.589416918185 + Nuclear repulsion energy = 119.252261432008 - Numeric. integr. density = 31.999977932952 + Numeric. integr. density = 31.999994089433 - Total iterative time = 2.3s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009084D+01 - MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013015D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985558 6 C s + 10 0.985529 2 C s 11 0.109953 2 C s + 15 -0.094791 2 C s 30 0.032908 6 C s - Vector 5 Occ=2.000000D+00 E=-8.433938D-01 - MO Center= 1.1D-01, 8.6D-02, -4.4D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011308D+01 + MO Center= -9.8D-01, -5.2D-01, 5.8D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.452562 2 C s 45 0.185157 10 C s - 10 -0.173740 2 C s 6 0.167428 1 C s - 11 0.163866 2 C s + 1 0.906575 1 C s 40 -0.388905 10 C s + 2 0.104369 1 C s 6 -0.090105 1 C s + 41 -0.046461 10 C s 45 0.044497 10 C s - Vector 6 Occ=2.000000D+00 E=-7.036481D-01 - MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011237D+01 + MO Center= -2.1D-02, 8.3D-01, -5.4D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574708 1 C s 45 -0.200416 10 C s - 1 -0.188712 1 C s 2 0.178895 1 C s + 40 0.906087 10 C s 1 0.387812 1 C s + 41 0.102458 10 C s 45 -0.083221 10 C s + 2 0.042178 1 C s 6 -0.030143 1 C s + 10 0.025515 2 C s - Vector 7 Occ=2.000000D+00 E=-6.659838D-01 - MO Center= 5.5D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010177D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.412315 6 C s 45 -0.403428 10 C s - 13 -0.176094 2 C py 26 0.161629 6 C s - 25 -0.157819 6 C s + 25 0.985086 6 C s 26 0.106422 6 C s + 30 -0.080850 6 C s 15 0.025123 2 C s - Vector 8 Occ=2.000000D+00 E=-5.312124D-01 - MO Center= 3.3D-01, 3.8D-01, 4.0D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.029263D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.459346 2 C s 45 -0.329516 10 C s - 30 -0.302494 6 C s 43 -0.184229 10 C py - 6 -0.162992 1 C s + 15 0.333244 2 C s 6 0.240591 1 C s + 45 0.238994 10 C s 30 0.198361 6 C s + 11 0.171584 2 C s 10 -0.161969 2 C s + 26 0.113149 6 C s 25 -0.102490 6 C s + 1 -0.099661 1 C s 40 -0.100094 10 C s - Vector 9 Occ=2.000000D+00 E=-4.763700D-01 - MO Center= -2.1D-01, -2.3D-02, -1.8D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.900905D-01 + MO Center= -5.1D-01, 3.8D-02, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.187271 1 C px 15 0.168928 2 C s + 6 0.483916 1 C s 45 -0.437668 10 C s + 1 -0.158634 1 C s 2 0.150044 1 C s + 40 0.143283 10 C s 41 -0.135158 10 C s + 13 -0.102879 2 C py 23 0.096453 5 H s + 12 -0.090351 2 C px 19 0.089846 3 H s - Vector 10 Occ=2.000000D+00 E=-4.494290D-01 - MO Center= 4.9D-02, -5.8D-02, 1.7D-01, r^2= 3.6D+00 + Vector 7 Occ=2.000000D+00 E=-6.787261D-01 + MO Center= 4.5D-01, -1.7D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221814 1 C py 27 0.199666 6 C px - 30 0.185621 6 C s 42 -0.164479 10 C px - 8 0.157535 1 C py + 30 0.416078 6 C s 45 -0.328250 10 C s + 6 -0.252306 1 C s 26 0.172600 6 C s + 25 -0.163687 6 C s 12 0.156218 2 C px + 40 0.107144 10 C s 41 -0.102795 10 C s + 34 0.095312 7 H s 36 0.093938 8 H s - Vector 11 Occ=2.000000D+00 E=-4.318596D-01 - MO Center= -5.3D-01, -3.8D-01, 6.5D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.207676D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.260361 1 C pz 9 0.206177 1 C pz - 28 0.177856 6 C py 19 -0.155708 3 H s + 15 0.463802 2 C s 30 -0.282936 6 C s + 6 -0.188337 1 C s 45 -0.184353 10 C s + 27 -0.178540 6 C px 3 0.140505 1 C px + 43 -0.139582 10 C py 11 0.138753 2 C s + 10 -0.134489 2 C s 34 -0.127925 7 H s - Vector 12 Occ=2.000000D+00 E=-3.838237D-01 - MO Center= -3.0D-01, -4.4D-01, 1.3D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513597D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.190591 1 C pz 27 0.179083 6 C px - 23 0.177001 5 H s 24 0.172969 5 H s - 28 -0.168844 6 C py 12 -0.163840 2 C px - 43 -0.159952 10 C py 9 0.155083 1 C pz + 28 0.220991 6 C py 3 -0.174749 1 C px + 13 0.155465 2 C py 34 -0.150233 7 H s + 32 0.142626 6 C py 36 0.136500 8 H s + 27 0.129176 6 C px 12 0.128071 2 C px + 42 0.128002 10 C px 35 -0.120798 7 H s - Vector 13 Occ=2.000000D+00 E=-3.760931D-01 - MO Center= 1.6D-01, 8.1D-02, 1.5D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.438716D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.229751 10 C px 28 0.211541 6 C py - 4 -0.190388 1 C py 46 -0.172846 10 C px - 32 0.157287 6 C py 8 -0.150419 1 C py + 4 0.198337 1 C py 27 0.192719 6 C px + 12 -0.182128 2 C px 42 -0.180333 10 C px + 23 -0.155612 5 H s 51 -0.145106 12 H s + 8 0.142168 1 C py 46 -0.132633 10 C px + 30 0.123947 6 C s 43 -0.122138 10 C py - Vector 14 Occ=2.000000D+00 E=-3.599779D-01 - MO Center= -4.4D-02, 2.6D-01, 5.3D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.298943D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.225217 2 C px 3 0.221527 1 C px - 42 0.201801 10 C px 7 0.176847 1 C px - 27 0.173233 6 C px 52 0.163535 12 H s - 46 0.159858 10 C px + 5 0.210307 1 C pz 44 0.209230 10 C pz + 9 0.154484 1 C pz 48 0.154713 10 C pz + 38 -0.142480 9 H s 19 -0.141136 3 H s + 14 0.134013 2 C pz 21 0.133347 4 H s + 4 0.130738 1 C py 20 -0.130807 3 H s - Vector 15 Occ=2.000000D+00 E=-3.400569D-01 - MO Center= 4.9D-03, 1.2D-01, -6.4D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.839784D-01 + MO Center= -7.2D-01, 2.4D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.254728 2 C py 43 -0.198504 10 C py - 39 -0.191657 9 H s 17 0.189539 2 C py - 44 0.173031 10 C pz + 5 0.241384 1 C pz 44 -0.232505 10 C pz + 9 0.193139 1 C pz 48 -0.185333 10 C pz + 38 0.171891 9 H s 19 -0.167244 3 H s + 39 0.156598 9 H s 21 0.154567 4 H s + 20 -0.151798 3 H s 43 -0.151384 10 C py - Vector 16 Occ=2.000000D+00 E=-1.742880D-01 - MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.693005D-01 + MO Center= 5.9D-02, -5.6D-02, 4.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.422934 6 C pz 48 -0.399588 10 C pz - 29 0.328500 6 C pz 44 -0.309835 10 C pz - 18 0.209747 2 C pz 45 0.173640 10 C s - 39 0.168457 9 H s 14 0.152498 2 C pz + 42 0.249013 10 C px 4 0.196296 1 C py + 46 0.196056 10 C px 51 0.175529 12 H s + 23 -0.170642 5 H s 52 0.165375 12 H s + 24 -0.161519 5 H s 8 0.154442 1 C py + 28 -0.155031 6 C py 5 -0.123920 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.024674D-02 - MO Center= 4.4D-01, 1.1D-01, -8.1D-02, r^2= 2.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.653540D-01 + MO Center= -9.5D-02, -2.9D-02, -1.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.531641 2 C pz 33 -0.532886 6 C pz - 45 0.495468 10 C s 48 -0.418008 10 C pz - 30 0.309999 6 C s 14 0.302275 2 C pz - 29 -0.295761 6 C pz 44 -0.238137 10 C pz - 20 0.235944 3 H s 39 -0.219699 9 H s + 12 0.230307 2 C px 27 -0.209054 6 C px + 3 -0.204432 1 C px 42 -0.177294 10 C px + 7 -0.157499 1 C px 46 -0.152001 10 C px + 16 0.144758 2 C px 50 0.119787 11 H s + 22 0.115081 4 H s 31 -0.115320 6 C px - Vector 18 Occ=0.000000D+00 E= 3.415669D-02 - MO Center= 1.1D-01, 2.4D-01, -7.6D-01, r^2= 2.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.339629D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.212671 9 H s 18 0.570499 2 C pz - 20 0.467571 3 H s 45 -0.457977 10 C s - 6 -0.323718 1 C s 15 -0.319819 2 C s - 48 0.314621 10 C pz 14 0.262111 2 C pz - 38 0.222905 9 H s 50 0.179759 11 H s + 13 0.227691 2 C py 43 -0.216139 10 C py + 3 -0.201957 1 C px 47 -0.168770 10 C py + 12 0.156492 2 C px 17 0.156781 2 C py + 7 -0.154935 1 C px 4 -0.153876 1 C py + 35 0.153334 7 H s 37 -0.153895 8 H s - Vector 19 Occ=0.000000D+00 E= 1.283511D-01 - MO Center= -3.4D-01, -1.4D-01, 2.8D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.415115D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.381640 1 C s 24 -0.858431 5 H s - 22 -0.852528 4 H s 37 -0.651094 8 H s - 52 -0.646850 12 H s 30 0.596108 6 C s - 45 0.545948 10 C s 47 0.532346 10 C py - 35 -0.486603 7 H s 50 -0.485054 11 H s + 33 0.330147 6 C pz 29 0.304095 6 C pz + 18 0.269626 2 C pz 14 0.262836 2 C pz + 32 0.180062 6 C py 28 0.167308 6 C py + 13 0.155946 2 C py 17 0.152892 2 C py + 39 0.128658 9 H s 20 0.127784 3 H s - Vector 20 Occ=0.000000D+00 E= 1.610479D-01 - MO Center= -5.8D-01, 5.6D-01, 1.4D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.530027D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.082995 11 H s 46 0.858410 10 C px - 52 -0.793029 12 H s 22 0.786172 4 H s - 24 -0.713154 5 H s 7 0.700665 1 C px - 6 0.562106 1 C s 8 -0.448224 1 C py - 15 -0.416115 2 C s 37 -0.314781 8 H s + 33 -0.554076 6 C pz 18 0.520123 2 C pz + 14 0.319927 2 C pz 17 0.312508 2 C py + 32 -0.306562 6 C py 29 -0.295468 6 C pz + 39 0.292290 9 H s 20 0.286927 3 H s + 22 -0.236822 4 H s 50 -0.224704 11 H s - Vector 21 Occ=0.000000D+00 E= 1.643673D-01 - MO Center= -2.3D-01, -6.3D-01, 4.0D-01, r^2= 5.1D+00 + Vector 18 Occ=0.000000D+00 E= 1.199502D-01 + MO Center= -2.0D-01, 4.5D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.913104 1 C py 24 0.905372 5 H s - 35 0.905477 7 H s 22 -0.872076 4 H s - 37 -0.748654 8 H s 32 0.677370 6 C py - 6 0.509525 1 C s 45 -0.375946 10 C s - 15 -0.351303 2 C s 50 0.314651 11 H s + 6 1.250357 1 C s 45 1.228345 10 C s + 52 -0.694312 12 H s 24 -0.672210 5 H s + 30 0.655588 6 C s 22 -0.647225 4 H s + 50 -0.635139 11 H s 20 -0.627190 3 H s + 39 -0.612173 9 H s 37 -0.543550 8 H s - Vector 22 Occ=0.000000D+00 E= 1.765821D-01 - MO Center= -3.0D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.582912D-01 + MO Center= -1.2D-01, 2.3D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.641662 1 C s 20 -1.155001 3 H s - 37 0.792895 8 H s 45 -0.766839 10 C s - 52 0.733237 12 H s 30 -0.717908 6 C s - 22 -0.639353 4 H s 24 -0.546076 5 H s - 31 -0.446853 6 C px 50 0.426655 11 H s + 52 -0.850680 12 H s 46 0.815153 10 C px + 24 -0.723391 5 H s 50 0.705542 11 H s + 22 0.662241 4 H s 39 0.650250 9 H s + 37 -0.580361 8 H s 20 0.563879 3 H s + 8 -0.489574 1 C py 7 0.448491 1 C px - Vector 23 Occ=0.000000D+00 E= 1.990268D-01 - MO Center= 2.8D-01, 7.3D-01, 2.9D-02, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.664284D-01 + MO Center= 4.7D-01, -5.7D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.727751 10 C s 30 -1.015065 6 C s - 52 -1.011949 12 H s 50 -0.965295 11 H s - 35 0.706216 7 H s 37 0.668714 8 H s - 15 -0.633328 2 C s 20 -0.586888 3 H s - 9 -0.540926 1 C pz 17 -0.404100 2 C py + 35 1.043399 7 H s 37 -0.857228 8 H s + 32 0.671615 6 C py 24 0.601486 5 H s + 6 0.561455 1 C s 45 -0.560539 10 C s + 8 0.542916 1 C py 22 -0.446081 4 H s + 20 -0.430407 3 H s 50 0.379899 11 H s - Vector 24 Occ=0.000000D+00 E= 2.056895D-01 - MO Center= -3.5D-01, -8.6D-01, 1.6D-02, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.835250D-01 + MO Center= -6.0D-01, 6.0D-02, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.371723 6 C s 20 -1.189543 3 H s - 9 -1.094749 1 C pz 35 -0.853870 7 H s - 24 0.782071 5 H s 22 0.656076 4 H s - 37 -0.647731 8 H s 15 -0.503845 2 C s - 39 0.401609 9 H s 18 0.398232 2 C pz + 6 1.683353 1 C s 45 -1.572373 10 C s + 24 -0.898226 5 H s 20 -0.794191 3 H s + 39 0.786979 9 H s 52 0.751227 12 H s + 50 0.707337 11 H s 22 -0.697380 4 H s + 7 -0.293278 1 C px 37 0.292803 8 H s - Vector 25 Occ=0.000000D+00 E= 2.399034D-01 - MO Center= -2.0D-01, -2.2D-01, 2.0D-01, r^2= 4.3D+00 + Vector 22 Occ=0.000000D+00 E= 1.914943D-01 + MO Center= 6.1D-01, -3.6D-01, 7.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.534303 2 C s 6 -0.981902 1 C s - 35 0.879404 7 H s 47 0.858536 10 C py - 45 -0.799431 10 C s 8 -0.795211 1 C py - 30 -0.764869 6 C s 7 -0.656609 1 C px - 31 0.613929 6 C px 22 0.539629 4 H s + 30 1.498686 6 C s 35 -0.907637 7 H s + 37 -0.902986 8 H s 45 -0.819074 10 C s + 39 0.711198 9 H s 52 0.613392 12 H s + 24 0.570084 5 H s 6 -0.546418 1 C s + 20 0.508419 3 H s 22 -0.475113 4 H s - Vector 26 Occ=0.000000D+00 E= 2.442097D-01 - MO Center= 2.4D-02, 3.1D-01, 2.0D-01, r^2= 6.0D+00 + Vector 23 Occ=0.000000D+00 E= 1.993805D-01 + MO Center= -4.2D-01, -1.5D-01, 4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.165800 2 C s 46 1.032485 10 C px - 50 1.024385 11 H s 52 -1.008335 12 H s - 7 -0.848226 1 C px 24 0.778924 5 H s - 35 -0.711891 7 H s 37 0.708415 8 H s - 32 -0.664371 6 C py 6 -0.660962 1 C s + 30 1.045247 6 C s 20 -0.906331 3 H s + 22 0.882516 4 H s 9 -0.867586 1 C pz + 50 0.728140 11 H s 35 -0.662409 7 H s + 48 -0.600093 10 C pz 39 -0.573170 9 H s + 37 -0.525194 8 H s 45 -0.475863 10 C s - Vector 27 Occ=0.000000D+00 E= 3.440807D-01 - MO Center= 2.9D-01, 2.2D-01, 6.5D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.044237D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.724928 2 C py 16 1.534329 2 C px - 47 1.481282 10 C py 32 -1.430928 6 C py - 45 -1.351140 10 C s 7 1.134694 1 C px - 15 1.112609 2 C s 37 1.010361 8 H s - 35 -0.993458 7 H s 6 0.935837 1 C s + 50 -1.083152 11 H s 39 1.050790 9 H s + 20 -0.911074 3 H s 22 0.882525 4 H s + 48 0.829991 10 C pz 9 -0.717283 1 C pz + 47 0.570890 10 C py 8 -0.415692 1 C py + 44 0.213077 10 C pz 46 -0.200428 10 C px - Vector 28 Occ=0.000000D+00 E= 3.946715D-01 - MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 2.351246D-01 + MO Center= 2.6D-01, -6.6D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.401251 6 C s 16 2.241087 2 C px - 31 2.188529 6 C px 17 -1.759518 2 C py - 15 1.518468 2 C s 32 -0.981238 6 C py - 47 -0.857280 10 C py 8 0.825575 1 C py - 46 -0.802801 10 C px 52 0.747077 12 H s + 52 -1.088945 12 H s 24 1.010047 5 H s + 46 0.878262 10 C px 37 0.771692 8 H s + 35 -0.696132 7 H s 8 0.622474 1 C py + 22 -0.583166 4 H s 50 0.527367 11 H s + 7 -0.491528 1 C px 32 -0.474434 6 C py - Vector 29 Occ=0.000000D+00 E= 6.449024D-01 - MO Center= -4.5D-01, 7.9D-02, -5.1D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.492249D-01 + MO Center= -2.5D-01, -2.5D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.624243 1 C py 46 -0.531108 10 C px - 4 -0.483520 1 C py 31 0.400918 6 C px - 42 0.401787 10 C px 23 0.369363 5 H s - 27 -0.366608 6 C px 9 -0.350063 1 C pz - 39 0.310327 9 H s 49 -0.276326 11 H s + 15 2.844995 2 C s 6 -1.138521 1 C s + 45 -1.041443 10 C s 7 -0.939646 1 C px + 47 0.912619 10 C py 30 -0.689507 6 C s + 16 -0.602893 2 C px 8 -0.575429 1 C py + 48 -0.513866 10 C pz 18 -0.331186 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448324D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797630 2 C py 7 1.297415 1 C px + 16 1.264611 2 C px 32 -1.149202 6 C py + 6 1.117172 1 C s 37 1.121233 8 H s + 45 -1.107541 10 C s 47 1.112073 10 C py + 35 -1.085453 7 H s 18 -0.797935 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.351152D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862381 6 C s 16 -2.580444 2 C px + 31 -2.393588 6 C px 15 -2.324107 2 C s + 18 -1.206034 2 C pz 17 1.198646 2 C py + 32 1.178968 6 C py 33 -1.094203 6 C pz + 8 -0.850854 1 C py 46 0.811603 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492135D-01 + MO Center= -3.7D-01, 7.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611935 10 C px 8 0.565975 1 C py + 42 0.464703 10 C px 4 -0.443313 1 C py + 9 -0.373856 1 C pz 23 0.369872 5 H s + 51 0.355023 12 H s 27 -0.310957 6 C px + 5 0.272517 1 C pz 47 -0.272569 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.913850D-01 + MO Center= -1.7D-01, -3.2D-01, 8.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.981806 1 C px 3 -0.633682 1 C px + 32 -0.612249 6 C py 47 0.522938 10 C py + 46 -0.440287 10 C px 16 0.435453 2 C px + 31 -0.410334 6 C px 48 -0.384322 10 C pz + 43 -0.347229 10 C py 34 -0.312698 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.010035D-01 + MO Center= 3.1D-01, -2.0D-01, 9.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.619366 10 C py 29 -0.578265 6 C pz + 9 0.552401 1 C pz 33 0.483560 6 C pz + 14 -0.422515 2 C pz 16 -0.362235 2 C px + 43 -0.353796 10 C py 7 -0.315311 1 C px + 48 0.288699 10 C pz 13 -0.282621 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110213D-01 + MO Center= 8.0D-02, 1.9D-01, -6.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.783041 10 C py 16 0.768089 2 C px + 15 -0.692439 2 C s 48 0.662304 10 C pz + 8 0.607667 1 C py 7 0.580293 1 C px + 43 0.520198 10 C py 18 0.462633 2 C pz + 30 -0.463078 6 C s 44 -0.444931 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677030D-01 + MO Center= -3.8D-01, 9.1D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.880809 10 C pz 9 0.875379 1 C pz + 8 0.548746 1 C py 44 0.527859 10 C pz + 5 -0.511473 1 C pz 47 -0.495997 10 C py + 19 0.338502 3 H s 38 -0.338908 9 H s + 4 -0.331563 1 C py 21 -0.308169 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119408D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.821059 6 C pz 29 -0.718977 6 C pz + 32 0.494950 6 C py 28 -0.437177 6 C py + 18 -0.386681 2 C pz 14 0.377372 2 C pz + 17 -0.355695 2 C py 16 0.273057 2 C px + 48 -0.262289 10 C pz 13 0.257253 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.406362D-01 + MO Center= 9.0D-02, -1.8D-01, 9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037462 2 C py 47 0.793625 10 C py + 7 0.645959 1 C px 13 -0.644160 2 C py + 16 0.588345 2 C px 48 -0.486519 10 C pz + 8 0.468542 1 C py 18 -0.447843 2 C pz + 34 0.425828 7 H s 23 0.384219 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.501059D-01 + MO Center= 1.2D+00, -6.3D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671846 8 H s 31 0.651932 6 C px + 7 0.551900 1 C px 34 -0.547158 7 H s + 12 -0.509507 2 C px 30 0.493673 6 C s + 27 -0.465238 6 C px 46 0.345008 10 C px + 16 0.317017 2 C px 33 0.306366 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.983513D-01 + MO Center= -8.1D-02, 7.5D-03, 3.5D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.563138 2 C px 18 1.337909 2 C pz + 30 -1.317406 6 C s 9 -0.977688 1 C pz + 46 -0.951938 10 C px 6 0.762979 1 C s + 45 0.737860 10 C s 48 -0.636186 10 C pz + 8 0.570065 1 C py 24 0.556827 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.327464D-01 + MO Center= -1.4D-01, -1.3D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.045461 1 C py 48 1.046253 10 C pz + 16 0.971998 2 C px 17 -0.959571 2 C py + 9 0.903886 1 C pz 18 -0.811220 2 C pz + 46 -0.757613 10 C px 47 0.723107 10 C py + 50 -0.674990 11 H s 22 -0.666217 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.727789D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.961598 2 C px 30 -0.777730 6 C s + 18 0.537372 2 C pz 38 0.499572 9 H s + 19 0.494022 3 H s 46 -0.487479 10 C px + 21 0.483619 4 H s 49 0.483531 11 H s + 8 0.467649 1 C py 17 -0.464671 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.940261D-01 + MO Center= 1.2D-01, -1.2D-01, 2.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315243 10 C px 17 -1.049222 2 C py + 8 0.908288 1 C py 52 -0.781966 12 H s + 16 -0.774580 2 C px 24 0.771914 5 H s + 9 -0.745073 1 C pz 6 -0.712396 1 C s + 35 0.707995 7 H s 37 -0.702244 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042701D+00 + MO Center= -6.6D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.721135 3 H s 18 0.691438 2 C pz + 39 0.646396 9 H s 50 -0.626202 11 H s + 19 -0.584191 3 H s 38 -0.572879 9 H s + 22 -0.540773 4 H s 49 0.535087 11 H s + 21 0.527536 4 H s 33 -0.387572 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.052997D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.444973 6 C py 35 1.298998 7 H s + 37 -1.255034 8 H s 31 0.892279 6 C px + 46 -0.768228 10 C px 28 -0.720659 6 C py + 22 0.597316 4 H s 33 -0.593183 6 C pz + 8 -0.578227 1 C py 24 -0.510931 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077696D+00 + MO Center= -9.2D-01, 3.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.017006 3 H s 39 -1.021034 9 H s + 50 0.891874 11 H s 22 -0.875151 4 H s + 38 0.640396 9 H s 19 -0.621596 3 H s + 9 0.580654 1 C pz 48 -0.547989 10 C pz + 49 -0.524560 11 H s 21 0.516158 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087677D+00 + MO Center= -1.7D-01, -2.0D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.823332 5 H s 51 -0.706984 12 H s + 24 -0.642128 5 H s 32 -0.604278 6 C py + 52 0.503029 12 H s 17 -0.484080 2 C py + 31 -0.471449 6 C px 46 0.450020 10 C px + 16 -0.413145 2 C px 7 -0.409755 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110812D+00 + MO Center= 3.9D-01, -1.1D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942596 12 H s 24 0.914475 5 H s + 51 -0.800770 12 H s 23 -0.703326 5 H s + 31 0.681576 6 C px 37 -0.665063 8 H s + 35 -0.606309 7 H s 27 -0.418381 6 C px + 30 0.390276 6 C s 6 -0.371532 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146765D+00 + MO Center= -6.7D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.860916 12 H s 8 0.799010 1 C py + 47 0.786447 10 C py 24 0.750802 5 H s + 46 0.630770 10 C px 45 0.587402 10 C s + 6 -0.539324 1 C s 50 -0.519319 11 H s + 21 -0.505215 4 H s 49 0.501410 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167492D+00 + MO Center= 2.2D-01, -1.9D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739029 2 C px 30 -1.660222 6 C s + 31 1.388288 6 C px 17 -1.355116 2 C py + 18 1.307752 2 C pz 15 0.716971 2 C s + 35 -0.713576 7 H s 37 -0.711406 8 H s + 6 0.691189 1 C s 45 0.688262 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424189D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.293729 6 C s 26 -1.249571 6 C s + 11 -0.930692 2 C s 15 0.903004 2 C s + 16 -0.809706 2 C px 37 -0.617790 8 H s + 35 -0.595398 7 H s 41 -0.543744 10 C s + 2 -0.539178 1 C s 45 0.530397 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510640D+00 + MO Center= 6.4D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082590 2 C py 32 -2.211206 6 C py + 16 2.190879 2 C px 45 -1.439327 10 C s + 31 -1.406100 6 C px 18 -1.340721 2 C pz + 6 1.331093 1 C s 33 0.986154 6 C pz + 7 0.853679 1 C px 35 -0.771140 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742324D+00 + MO Center= 4.6D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716486 6 C s 6 -1.976291 1 C s + 45 -1.847382 10 C s 15 -1.779467 2 C s + 16 -1.746563 2 C px 26 -1.308209 6 C s + 41 0.964022 10 C s 2 0.927617 1 C s + 31 -0.897099 6 C px 11 0.713414 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910952D+00 + MO Center= 4.7D-02, -7.3D-02, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938346 2 C s 45 -2.753084 10 C s + 6 -2.606526 1 C s 30 -2.184568 6 C s + 11 -1.625821 2 C s 41 0.976906 10 C s + 2 0.927623 1 C s 7 -0.598625 1 C px + 31 0.569300 6 C px 52 0.497425 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034609D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.105844 1 C s 45 -3.960883 10 C s + 17 2.186354 2 C py 16 1.605441 2 C px + 2 -1.516935 1 C s 41 1.467854 10 C s + 18 -0.952123 2 C pz 32 -0.865758 6 C py + 7 0.758317 1 C px 47 0.705629 10 C py center of mass -------------- - x = 0.02084640 y = 0.01189644 z = 0.11417945 + x = 0.16201075 y = -0.23560375 z = 0.09085286 moments of inertia (a.u.) ------------------ - 196.522676162518 -11.863487025246 -1.325784256762 - -11.863487025246 216.885708174377 33.492958688543 - -1.325784256762 33.492958688543 377.405440552984 + 215.117590586319 -22.252935714027 -23.403789012523 + -22.252935714027 251.463316947390 78.676743972347 + -23.403789012523 78.676743972347 341.877036581624 Multipole analysis of the density --------------------------------- @@ -121063,19 +207444,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.332405 -0.077689 -0.077689 -0.177027 - 1 0 1 0 -0.117725 -0.144885 -0.144885 0.172046 - 1 0 0 1 -0.072801 -1.596737 -1.596737 3.120672 + 1 1 0 0 -0.157639 -2.097515 -2.097515 4.037392 + 1 0 1 0 0.059370 3.531785 3.531785 -7.004199 + 1 0 0 1 -0.113773 -1.135135 -1.135135 2.156496 - 2 2 0 0 -19.320861 -74.055552 -74.055552 128.790242 - 2 1 1 0 0.688091 -4.092320 -4.092320 8.872731 - 2 1 0 1 -0.422508 -0.346162 -0.346162 0.269816 - 2 0 2 0 -20.083271 -67.357572 -67.357572 114.631873 - 2 0 1 1 0.320794 10.326509 10.326509 -20.332223 - 2 0 0 2 -21.427427 -18.326941 -18.326941 15.226455 + 2 2 0 0 -19.095150 -71.199102 -71.199102 123.303055 + 2 1 1 0 0.259598 -6.845910 -6.845910 13.951417 + 2 1 0 1 0.155926 -7.090053 -7.090053 14.336033 + 2 0 2 0 -19.379411 -60.905260 -60.905260 102.431108 + 2 0 1 1 -0.792279 24.674291 24.674291 -50.140861 + 2 0 0 2 -20.432222 -31.888275 -31.888275 43.344328 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -121096,28 +207538,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.428484 -1.318424 0.304111 -0.001908 0.002417 -0.004037 - 2 C 0.138335 0.009890 0.308875 -0.010606 0.019747 -0.010585 - 3 H -2.994370 -1.899169 -1.612280 -0.003144 -0.002373 -0.002612 - 4 H -3.918903 -0.080797 1.033250 -0.001945 0.000471 -0.002122 - 5 H -2.292730 -3.010615 1.468657 0.002886 0.002566 -0.001859 - 6 C 2.382135 -1.288777 0.402215 0.000380 0.003455 -0.027957 - 7 H 2.443195 -3.180058 1.121635 -0.002521 0.010161 0.005601 - 8 H 4.119163 -0.196811 0.253035 -0.001108 0.005710 -0.001451 - 9 H 0.722180 0.561507 -2.140415 0.026441 -0.063077 0.006980 - 10 C 0.134304 2.680218 -0.468237 -0.005794 0.010981 0.022081 - 11 H -1.541720 3.816144 0.007342 -0.003468 0.009018 0.017928 - 12 H 1.928419 3.664398 -0.292338 0.000784 0.000923 -0.001967 + 1 C -2.252964 -1.557663 0.364774 -0.000130 0.000327 0.000349 + 2 C 0.316442 -0.303239 0.217853 -0.000517 0.000124 0.001054 + 3 H -2.897212 -2.023376 -1.552129 0.001120 0.000833 0.000103 + 4 H -3.661031 -0.272512 1.184579 -0.000672 0.000091 -0.000629 + 5 H -2.198718 -3.294063 1.483486 -0.000152 0.000128 -0.000236 + 6 C 2.414793 -1.315561 1.184579 -0.000362 -0.000000 0.000762 + 7 H 2.428924 -3.116208 2.170466 0.001607 -0.000980 -0.000452 + 8 H 4.228800 -0.382989 0.961893 -0.000495 0.000108 -0.001052 + 9 H -0.123188 1.757804 -3.257266 0.000267 -0.000655 0.000474 + 10 C 0.363945 2.143455 -1.276688 -0.000280 -0.000309 0.000393 + 11 H -1.025896 3.502753 -0.554719 0.000241 0.000565 -0.000940 + 12 H 2.232412 3.022442 -1.222921 -0.000625 -0.000230 0.000174 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.22964443782814 + neb: final energy -156.37285564313970 neb: running bead 7 NWChem DFT Module @@ -121127,6 +207569,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -121143,9 +207595,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -121174,7 +207626,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -121186,314 +207638,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 855.9 - Time prior to 1st pass: 855.9 + Time after variat. SCF: 136.6 + Time prior to 1st pass: 136.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.849D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3226162913 -2.77D+02 2.00D-04 6.44D-05 856.7 - d= 0,ls=0.0,diis 2 -156.3226280403 -1.17D-05 8.44D-05 7.74D-06 857.1 - d= 0,ls=0.0,diis 3 -156.3226280297 1.06D-08 4.33D-05 8.22D-06 857.3 - d= 0,ls=0.0,diis 4 -156.3226290689 -1.04D-06 9.01D-06 3.77D-07 857.6 - d= 0,ls=0.0,diis 5 -156.3226291159 -4.70D-08 2.08D-06 8.48D-09 857.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3226291172 -1.30D-09 4.49D-07 3.82D-10 858.2 - d= 0,ls=0.0,diis 7 -156.3226291172 -5.34D-11 2.28D-07 3.94D-11 858.5 + d= 0,ls=0.0,diis 1 -156.3730139138 -2.76D+02 4.52D-07 2.28D-10 136.6 + d= 0,ls=0.0,diis 2 -156.3730139137 2.55D-11 2.95D-07 4.16D-10 136.7 - Total DFT energy = -156.322629117212 - One electron energy = -446.920073336770 - Coulomb energy = 194.708622985290 - Exchange-Corr. energy = -24.587005114096 - Nuclear repulsion energy = 120.475826348364 + Total DFT energy = -156.373013913748 + One electron energy = -444.598398722817 + Coulomb energy = 193.564593273764 + Exchange-Corr. energy = -24.589434836499 + Nuclear repulsion energy = 119.250226371804 - Numeric. integr. density = 32.000023018613 + Numeric. integr. density = 31.999994758474 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009369D+01 - MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013010D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985405 6 C s + 10 0.985524 2 C s 11 0.109948 2 C s + 15 -0.094801 2 C s 30 0.032954 6 C s - Vector 5 Occ=2.000000D+00 E=-8.213644D-01 - MO Center= 8.7D-02, 9.4D-02, 1.2D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011305D+01 + MO Center= -9.2D-01, -4.4D-01, 1.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.369876 2 C s 45 0.255572 10 C s - 6 0.192695 1 C s 10 -0.163749 2 C s - 11 0.162851 2 C s 30 0.160879 6 C s + 1 0.883263 1 C s 40 -0.439379 10 C s + 2 0.101818 1 C s 6 -0.088251 1 C s + 41 -0.052162 10 C s 45 0.049134 10 C s - Vector 6 Occ=2.000000D+00 E=-6.957667D-01 - MO Center= -7.9D-01, -2.6D-01, 6.5D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011241D+01 + MO Center= -8.0D-02, 7.5D-01, -5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.559032 1 C s 45 -0.301556 10 C s - 1 -0.182821 1 C s 2 0.172837 1 C s + 40 0.882716 10 C s 1 0.438311 1 C s + 41 0.099685 10 C s 45 -0.080673 10 C s + 2 0.047996 1 C s 6 -0.035118 1 C s + 10 0.026254 2 C s - Vector 7 Occ=2.000000D+00 E=-6.734674D-01 - MO Center= 5.7D-01, 9.5D-02, 7.6D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010178D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.423277 6 C s 45 -0.399744 10 C s - 26 0.170777 6 C s 25 -0.164184 6 C s + 25 0.985085 6 C s 26 0.106423 6 C s + 30 -0.080880 6 C s 15 0.025140 2 C s - Vector 8 Occ=2.000000D+00 E=-5.180224D-01 - MO Center= 3.3D-01, 8.6D-02, 9.7D-02, r^2= 3.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.029116D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477040 2 C s 30 -0.284114 6 C s - 45 -0.247524 10 C s 6 -0.181595 1 C s - 43 -0.180402 10 C py 27 -0.169509 6 C px + 15 0.333070 2 C s 6 0.240419 1 C s + 45 0.239079 10 C s 30 0.198575 6 C s + 11 0.171651 2 C s 10 -0.161990 2 C s + 26 0.113234 6 C s 25 -0.102575 6 C s + 1 -0.099667 1 C s 40 -0.100005 10 C s - Vector 9 Occ=2.000000D+00 E=-4.653629D-01 - MO Center= -5.6D-02, 3.0D-01, -6.7D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.901125D-01 + MO Center= -4.9D-01, 5.4D-02, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.180440 10 C py 49 0.154997 11 H s + 6 0.480140 1 C s 45 -0.442382 10 C s + 1 -0.157375 1 C s 2 0.148829 1 C s + 40 0.144849 10 C s 41 -0.136685 10 C s + 13 -0.104333 2 C py 23 0.095918 5 H s + 51 -0.090563 12 H s 19 0.088913 3 H s - Vector 10 Occ=2.000000D+00 E=-4.457727D-01 - MO Center= 1.6D-01, -7.1D-02, 1.6D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787063D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.206072 1 C py 42 -0.193478 10 C px - 12 -0.190380 2 C px 27 0.179501 6 C px - 30 0.159558 6 C s + 30 0.416352 6 C s 45 -0.321738 10 C s + 6 -0.259725 1 C s 26 0.172750 6 C s + 25 -0.163820 6 C s 12 0.157302 2 C px + 40 0.105062 10 C s 41 -0.100854 10 C s + 34 0.095299 7 H s 36 0.094180 8 H s - Vector 11 Occ=2.000000D+00 E=-4.322956D-01 - MO Center= -1.2D-01, -1.9D-01, 5.6D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.207414D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.209815 6 C py 44 0.170891 10 C pz - 21 0.153888 4 H s + 15 0.463798 2 C s 30 -0.282817 6 C s + 6 -0.188014 1 C s 45 -0.184704 10 C s + 27 -0.178091 6 C px 3 0.140313 1 C px + 43 -0.139844 10 C py 11 0.138798 2 C s + 10 -0.134508 2 C s 34 -0.127635 7 H s - Vector 12 Occ=2.000000D+00 E=-3.928119D-01 - MO Center= -8.0D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.514341D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.312346 1 C pz 9 0.248973 1 C pz - 19 -0.208718 3 H s 20 -0.197035 3 H s + 28 0.219237 6 C py 3 -0.174524 1 C px + 13 0.156921 2 C py 34 -0.148945 7 H s + 32 0.141532 6 C py 36 0.138082 8 H s + 27 0.133128 6 C px 12 0.125009 2 C px + 42 0.125209 10 C px 35 -0.119920 7 H s - Vector 13 Occ=2.000000D+00 E=-3.735710D-01 - MO Center= -1.5D-01, -2.6D-01, 2.4D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.438072D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.205907 1 C py 27 -0.195039 6 C px - 3 -0.186214 1 C px 21 0.181947 4 H s - 22 0.177462 4 H s 36 -0.167433 8 H s - 8 0.165064 1 C py 37 -0.162250 8 H s - 42 0.159018 10 C px + 4 0.198033 1 C py 27 0.190211 6 C px + 12 -0.184751 2 C px 42 -0.183259 10 C px + 23 -0.154788 5 H s 51 -0.146246 12 H s + 8 0.141853 1 C py 46 -0.134758 10 C px + 30 0.124441 6 C s 16 -0.121948 2 C px - Vector 14 Occ=2.000000D+00 E=-3.563447D-01 - MO Center= -8.2D-02, 6.0D-01, -2.2D-02, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.299105D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.252738 10 C px 12 0.242656 2 C px - 46 -0.204170 10 C px 3 -0.201774 1 C px - 52 -0.198398 12 H s 51 -0.186531 12 H s - 27 -0.160959 6 C px 7 -0.158677 1 C px - 50 0.150285 11 H s + 5 0.210972 1 C pz 44 0.210395 10 C pz + 9 0.155105 1 C pz 48 0.155485 10 C pz + 38 -0.141193 9 H s 19 -0.140016 3 H s + 14 0.134338 2 C pz 21 0.134312 4 H s + 49 0.132590 11 H s 4 0.129625 1 C py - Vector 15 Occ=2.000000D+00 E=-3.239900D-01 - MO Center= 1.4D-01, 1.5D-01, 1.3D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.840468D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.298776 2 C py 44 0.220906 10 C pz - 17 0.218624 2 C py 43 -0.208438 10 C py - 48 0.182085 10 C pz 47 -0.157535 10 C py - 4 -0.155021 1 C py 35 0.151811 7 H s + 5 0.240422 1 C pz 44 -0.233757 10 C pz + 9 0.192373 1 C pz 48 -0.186572 10 C pz + 38 0.169393 9 H s 19 -0.165798 3 H s + 21 0.156653 4 H s 39 0.154204 9 H s + 49 -0.152754 11 H s 20 -0.150525 3 H s - Vector 16 Occ=2.000000D+00 E=-2.236702D-01 - MO Center= 6.1D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692630D-01 + MO Center= 5.5D-02, -7.7D-02, 4.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.369401 6 C pz 29 0.335165 6 C pz - 18 0.329968 2 C pz 14 0.289145 2 C pz - 48 -0.183726 10 C pz 44 -0.181337 10 C pz - 39 0.152685 9 H s + 42 0.246866 10 C px 4 0.196240 1 C py + 46 0.194292 10 C px 51 0.174936 12 H s + 23 -0.172124 5 H s 52 0.164921 12 H s + 24 -0.162867 5 H s 8 0.154608 1 C py + 28 -0.154314 6 C py 5 -0.126820 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.017267D-02 - MO Center= 4.1D-01, -3.1D-01, 1.4D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.652116D-01 + MO Center= -8.6D-02, -2.4D-02, -2.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.636661 2 C pz 33 -0.584327 6 C pz - 20 0.448349 3 H s 39 0.382287 9 H s - 14 0.368338 2 C pz 29 -0.295296 6 C pz - 6 -0.210716 1 C s 9 0.172907 1 C pz - 32 -0.159030 6 C py 52 -0.159473 12 H s + 12 0.229731 2 C px 27 -0.207279 6 C px + 3 -0.203971 1 C px 42 -0.179364 10 C px + 7 -0.157290 1 C px 46 -0.153671 10 C px + 16 0.144477 2 C px 50 0.117742 11 H s + 31 -0.114134 6 C px 22 0.113013 4 H s - Vector 18 Occ=0.000000D+00 E= 1.064547D-01 - MO Center= -3.2D-01, 5.7D-01, -3.3D-01, r^2= 4.9D+00 + Vector 15 Occ=2.000000D+00 E=-3.340749D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.188928 10 C s 6 0.984143 1 C s - 39 -0.893322 9 H s 50 -0.703464 11 H s - 22 -0.682066 4 H s 20 -0.478338 3 H s - 30 0.447458 6 C s 37 -0.437187 8 H s - 15 0.419828 2 C s 48 -0.415074 10 C pz + 13 0.227663 2 C py 43 -0.217790 10 C py + 3 -0.202882 1 C px 47 -0.170129 10 C py + 12 0.156888 2 C px 17 0.156836 2 C py + 7 -0.155604 1 C px 37 -0.153754 8 H s + 4 -0.152594 1 C py 35 0.153328 7 H s - Vector 19 Occ=0.000000D+00 E= 1.490371D-01 - MO Center= 2.6D-01, 1.4D-01, 9.1D-03, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.415906D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.956534 5 H s 52 0.868069 12 H s - 6 -0.837491 1 C s 39 -0.758012 9 H s - 37 0.667658 8 H s 30 -0.594624 6 C s - 46 -0.574164 10 C px 48 -0.517160 10 C pz - 31 -0.454017 6 C px 35 0.429705 7 H s + 33 0.328082 6 C pz 29 0.302367 6 C pz + 18 0.268356 2 C pz 14 0.262849 2 C pz + 32 0.182528 6 C py 28 0.169289 6 C py + 13 0.155857 2 C py 17 0.153793 2 C py + 39 0.127858 9 H s 20 0.127160 3 H s - Vector 20 Occ=0.000000D+00 E= 1.655360D-01 - MO Center= 2.3D-01, 2.5D-01, 2.2D-02, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.544656D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.967754 7 H s 50 0.922128 11 H s - 46 0.745138 10 C px 39 -0.667713 9 H s - 52 -0.661130 12 H s 32 0.587685 6 C py - 48 -0.539788 10 C pz 37 -0.492266 8 H s - 7 0.474465 1 C px 22 0.344783 4 H s + 33 -0.551785 6 C pz 18 0.521377 2 C pz + 14 0.319608 2 C pz 17 0.312017 2 C py + 32 -0.310346 6 C py 29 -0.294761 6 C pz + 39 0.284495 9 H s 20 0.280475 3 H s + 22 -0.243280 4 H s 50 -0.233904 11 H s - Vector 21 Occ=0.000000D+00 E= 1.710572D-01 - MO Center= -3.4D-01, -2.4D-01, 1.1D-01, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.199317D-01 + MO Center= -2.0D-01, 3.8D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.014308 4 H s 8 -0.899197 1 C py - 37 0.892700 8 H s 24 -0.839650 5 H s - 45 0.676830 10 C s 39 -0.665467 9 H s - 47 -0.499048 10 C py 30 -0.489194 6 C s - 32 -0.436029 6 C py 20 -0.381305 3 H s + 6 1.247442 1 C s 45 1.229709 10 C s + 52 -0.694769 12 H s 24 -0.676120 5 H s + 30 0.658076 6 C s 22 -0.641608 4 H s + 50 -0.631510 11 H s 20 -0.626974 3 H s + 39 -0.614597 9 H s 37 -0.540768 8 H s - Vector 22 Occ=0.000000D+00 E= 1.791121D-01 - MO Center= -7.8D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.581260D-01 + MO Center= -1.4D-01, 2.0D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.848389 1 C s 20 -1.111331 3 H s - 22 -0.941391 4 H s 45 -0.919610 10 C s - 30 -0.665059 6 C s 37 0.528189 8 H s - 52 0.519305 12 H s 50 0.515415 11 H s - 24 -0.479869 5 H s 35 0.464009 7 H s + 52 -0.839768 12 H s 46 0.812902 10 C px + 24 -0.732499 5 H s 50 0.696269 11 H s + 22 0.656138 4 H s 39 0.658479 9 H s + 20 0.584252 3 H s 37 -0.562111 8 H s + 8 -0.497123 1 C py 7 0.446520 1 C px - Vector 23 Occ=0.000000D+00 E= 2.002199D-01 - MO Center= 6.8D-01, 6.8D-01, 1.1D-01, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.663323D-01 + MO Center= 5.0D-01, -5.4D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.454898 10 C s 30 -1.286643 6 C s - 52 -1.081470 12 H s 35 0.914336 7 H s - 50 -0.902347 11 H s 37 0.737100 8 H s - 48 0.598731 10 C pz 17 -0.460154 2 C py - 15 -0.428259 2 C s 39 0.370483 9 H s + 35 1.029626 7 H s 37 -0.876347 8 H s + 32 0.667550 6 C py 24 0.591466 5 H s + 6 0.556103 1 C s 45 -0.555834 10 C s + 8 0.538193 1 C py 22 -0.433267 4 H s + 20 -0.423598 3 H s 52 -0.399933 12 H s - Vector 24 Occ=0.000000D+00 E= 2.091183D-01 - MO Center= -9.5D-01, -6.8D-01, -1.5D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.834605D-01 + MO Center= -6.0D-01, 8.8D-02, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.319532 3 H s 9 1.213310 1 C pz - 24 -0.936614 5 H s 30 -0.775300 6 C s - 22 -0.633865 4 H s 39 -0.533828 9 H s - 15 0.493482 2 C s 35 0.456703 7 H s - 50 0.408081 11 H s 18 -0.403001 2 C pz + 6 1.677652 1 C s 45 -1.586404 10 C s + 24 -0.882141 5 H s 20 -0.781160 3 H s + 39 0.781735 9 H s 52 0.763282 12 H s + 22 -0.717612 4 H s 50 0.717196 11 H s + 7 -0.299404 1 C px 47 -0.291798 10 C py - Vector 25 Occ=0.000000D+00 E= 2.349232D-01 - MO Center= -3.8D-02, -1.7D-02, 2.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.925130D-01 + MO Center= 6.9D-01, -4.2D-01, 1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.986015 7 H s 50 -0.915500 11 H s - 22 0.882381 4 H s 24 -0.821173 5 H s - 46 -0.819702 10 C px 8 -0.773126 1 C py - 52 0.714617 12 H s 32 0.606537 6 C py - 37 -0.601181 8 H s 45 -0.578085 10 C s + 30 1.567262 6 C s 35 -0.947809 7 H s + 37 -0.930064 8 H s 45 -0.813318 10 C s + 39 0.647465 9 H s 52 0.632823 12 H s + 24 0.600498 5 H s 6 -0.595473 1 C s + 20 0.480695 3 H s 22 -0.424606 4 H s - Vector 26 Occ=0.000000D+00 E= 2.564139D-01 - MO Center= -4.2D-01, 3.2D-02, 3.3D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.987186D-01 + MO Center= -4.6D-01, -2.9D-02, -2.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.768893 2 C s 6 -1.188784 1 C s - 7 -1.085047 1 C px 47 0.975479 10 C py - 45 -0.908653 10 C s 16 -0.682414 2 C px - 30 -0.678871 6 C s 52 -0.526305 12 H s - 46 0.494003 10 C px 8 -0.445583 1 C py + 30 0.958918 6 C s 20 -0.886280 3 H s + 22 0.883447 4 H s 9 -0.852069 1 C pz + 50 0.791926 11 H s 48 -0.660886 10 C pz + 39 -0.653846 9 H s 35 -0.603042 7 H s + 37 -0.492485 8 H s 45 -0.439992 10 C s - Vector 27 Occ=0.000000D+00 E= 3.381106D-01 - MO Center= 3.5D-01, 4.2D-02, 4.2D-02, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.042907D-01 + MO Center= -8.3D-01, 4.6D-01, -5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.816803 2 C py 47 1.318094 10 C py - 32 -1.303613 6 C py 45 -1.250311 10 C s - 16 1.198136 2 C px 37 1.194826 8 H s - 7 1.167973 1 C px 35 -1.031037 7 H s - 6 0.993220 1 C s 31 -0.570598 6 C px + 50 1.056231 11 H s 39 -1.035124 9 H s + 20 0.942172 3 H s 22 -0.918152 4 H s + 48 -0.819980 10 C pz 9 0.746907 1 C pz + 47 -0.544504 10 C py 8 0.434255 1 C py + 44 -0.210898 10 C pz 5 0.195479 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.051571D-01 - MO Center= 9.8D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.352558D-01 + MO Center= 2.6D-01, -9.3D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.921461 6 C s 16 2.691049 2 C px - 31 2.363971 6 C px 15 2.281398 2 C s - 17 -1.338398 2 C py 32 -1.308710 6 C py - 8 0.864843 1 C py 46 -0.743351 10 C px - 6 0.556379 1 C s 52 0.554885 12 H s + 52 -1.084043 12 H s 24 1.019279 5 H s + 46 0.880327 10 C px 37 0.769296 8 H s + 35 -0.704777 7 H s 8 0.611117 1 C py + 22 -0.559849 4 H s 50 0.518185 11 H s + 7 -0.505178 1 C px 32 -0.478443 6 C py - Vector 29 Occ=0.000000D+00 E= 6.490801D-01 - MO Center= -5.3D-01, 2.5D-01, -8.2D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.491418D-01 + MO Center= -2.5D-01, 2.1D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.614381 1 C py 47 -0.555324 10 C py - 4 -0.489969 1 C py 46 -0.451884 10 C px - 42 0.393285 10 C px 23 0.351688 5 H s - 27 -0.332444 6 C px 51 0.333041 12 H s - 15 -0.324400 2 C s 9 -0.318744 1 C pz + 15 2.845279 2 C s 6 -1.130688 1 C s + 45 -1.050421 10 C s 7 -0.929910 1 C px + 47 0.919798 10 C py 30 -0.688035 6 C s + 16 -0.602463 2 C px 8 -0.584657 1 C py + 48 -0.514452 10 C pz 18 -0.321283 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448121D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.800831 2 C py 7 1.299079 1 C px + 16 1.265803 2 C px 32 -1.148391 6 C py + 6 1.119380 1 C s 37 1.118307 8 H s + 45 -1.111259 10 C s 47 1.112430 10 C py + 35 -1.089357 7 H s 18 -0.798260 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.356444D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.860104 6 C s 16 -2.570696 2 C px + 31 -2.390699 6 C px 15 -2.326756 2 C s + 18 -1.218231 2 C pz 17 1.200332 2 C py + 32 1.167730 6 C py 33 -1.115438 6 C pz + 8 -0.847818 1 C py 46 0.812344 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490778D-01 + MO Center= -3.7D-01, 8.2D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.617627 10 C px 8 0.570682 1 C py + 42 0.467491 10 C px 4 -0.446409 1 C py + 9 -0.369868 1 C pz 23 0.368314 5 H s + 51 0.356544 12 H s 27 -0.305697 6 C px + 5 0.271495 1 C pz 47 -0.268832 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.917066D-01 + MO Center= -1.4D-01, -2.8D-01, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.963265 1 C px 3 -0.619536 1 C px + 32 -0.610095 6 C py 47 0.552059 10 C py + 46 -0.429154 10 C px 31 -0.413822 6 C px + 16 0.405423 2 C px 48 -0.397219 10 C pz + 43 -0.366017 10 C py 17 0.317655 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014594D-01 + MO Center= 3.2D-01, -2.3D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.575668 6 C pz 9 0.545212 1 C pz + 47 0.546632 10 C py 33 0.485826 6 C pz + 14 -0.439140 2 C pz 48 0.343021 10 C pz + 43 -0.309347 10 C py 16 -0.297505 2 C px + 7 -0.290220 1 C px 13 -0.287249 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.106048D-01 + MO Center= 4.1D-02, 1.8D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.813242 10 C py 16 0.806762 2 C px + 15 -0.705158 2 C s 48 0.631789 10 C pz + 7 0.625638 1 C px 8 0.605040 1 C py + 43 0.535967 10 C py 30 -0.482989 6 C s + 3 -0.473028 1 C px 18 0.467659 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678087D-01 + MO Center= -3.8D-01, 8.5D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.879677 1 C pz 48 -0.881044 10 C pz + 8 0.542825 1 C py 44 0.524489 10 C pz + 5 -0.513580 1 C pz 47 -0.503382 10 C py + 19 0.334779 3 H s 38 -0.333988 9 H s + 4 -0.325095 1 C py 21 -0.312471 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124233D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.826226 6 C pz 29 -0.720827 6 C pz + 32 0.495657 6 C py 28 -0.435502 6 C py + 18 -0.419141 2 C pz 14 0.391281 2 C pz + 17 -0.343237 2 C py 13 0.256433 2 C py + 38 -0.251940 9 H s 19 -0.245354 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.411927D-01 + MO Center= 6.4D-02, -1.6D-01, 7.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037240 2 C py 47 0.799530 10 C py + 7 0.656713 1 C px 13 -0.641367 2 C py + 16 0.610593 2 C px 8 0.478996 1 C py + 48 -0.480429 10 C pz 18 -0.452544 2 C pz + 34 0.404906 7 H s 23 0.387139 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.497525D-01 + MO Center= 1.2D+00, -6.5D-01, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.674388 8 H s 31 0.655711 6 C px + 34 -0.560859 7 H s 7 0.533035 1 C px + 30 0.501575 6 C s 12 -0.497822 2 C px + 27 -0.468255 6 C px 46 0.342151 10 C px + 33 0.307731 6 C pz 16 0.292707 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.993746D-01 + MO Center= -9.0D-02, 5.7D-03, -1.4D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.651655 2 C px 30 -1.381671 6 C s + 18 1.253230 2 C pz 46 -1.022529 10 C px + 9 -0.913538 1 C pz 6 0.785091 1 C s + 45 0.759468 10 C s 8 0.645561 1 C py + 24 0.576459 5 H s 52 0.567160 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.314622D-01 + MO Center= -1.3D-01, -1.9D-02, -9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.106330 10 C pz 9 0.992193 1 C pz + 8 0.983342 1 C py 17 -0.924330 2 C py + 18 -0.926081 2 C pz 16 0.823016 2 C px + 47 0.734662 10 C py 46 -0.654535 10 C px + 50 -0.649535 11 H s 22 -0.641477 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.726295D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960120 2 C px 30 -0.774376 6 C s + 18 0.523288 2 C pz 38 0.498486 9 H s + 19 0.493301 3 H s 46 -0.491377 10 C px + 21 0.485273 4 H s 49 0.485929 11 H s + 8 0.464256 1 C py 17 -0.465861 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.938902D-01 + MO Center= 1.2D-01, -1.2D-01, 2.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319256 10 C px 17 -1.050083 2 C py + 8 0.917823 1 C py 52 -0.778719 12 H s + 24 0.771746 5 H s 16 -0.766990 2 C px + 9 -0.733302 1 C pz 6 -0.710666 1 C s + 35 0.705086 7 H s 37 -0.701151 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043112D+00 + MO Center= -7.0D-01, 2.2D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711638 3 H s 18 0.688455 2 C pz + 39 0.642690 9 H s 50 -0.630132 11 H s + 19 -0.584557 3 H s 22 -0.574379 4 H s + 38 -0.570047 9 H s 21 0.541118 4 H s + 49 0.542427 11 H s 14 -0.385132 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053002D+00 + MO Center= 8.8D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453352 6 C py 35 1.307751 7 H s + 37 -1.274730 8 H s 31 0.922088 6 C px + 46 -0.766117 10 C px 28 -0.724118 6 C py + 33 -0.607852 6 C pz 8 -0.572023 1 C py + 22 0.550460 4 H s 24 -0.511176 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077617D+00 + MO Center= -9.5D-01, 3.4D-01, -6.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.011233 9 H s 20 1.005223 3 H s + 50 0.911690 11 H s 22 -0.896076 4 H s + 38 0.630636 9 H s 19 -0.613136 3 H s + 9 0.585099 1 C pz 48 -0.560112 10 C pz + 49 -0.542363 11 H s 21 0.532647 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087127D+00 + MO Center= -1.4D-01, -1.6D-01, 8.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.810593 5 H s 51 -0.726651 12 H s + 24 -0.628774 5 H s 32 -0.591293 6 C py + 52 0.528034 12 H s 17 -0.493631 2 C py + 31 -0.451409 6 C px 46 0.445054 10 C px + 16 -0.409190 2 C px 7 -0.398626 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110524D+00 + MO Center= 3.6D-01, -1.4D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942756 12 H s 24 0.926375 5 H s + 51 -0.791114 12 H s 23 -0.722153 5 H s + 31 0.676292 6 C px 37 -0.657798 8 H s + 35 -0.604200 7 H s 27 -0.416319 6 C px + 30 0.390234 6 C s 6 -0.358089 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146132D+00 + MO Center= -6.7D-01, 3.2D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.856727 12 H s 8 0.800988 1 C py + 47 0.771736 10 C py 24 0.762468 5 H s + 46 0.635409 10 C px 45 0.580609 10 C s + 6 -0.542688 1 C s 50 -0.504099 11 H s + 21 -0.499499 4 H s 49 0.496373 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167346D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739191 2 C px 30 -1.658536 6 C s + 31 1.392352 6 C px 17 -1.347236 2 C py + 18 1.322470 2 C pz 15 0.716729 2 C s + 35 -0.720195 7 H s 37 -0.718201 8 H s + 6 0.686902 1 C s 45 0.687710 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423851D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291627 6 C s 26 -1.248887 6 C s + 11 -0.931081 2 C s 15 0.903859 2 C s + 16 -0.804940 2 C px 37 -0.615745 8 H s + 35 -0.597583 7 H s 41 -0.543364 10 C s + 2 -0.539830 1 C s 45 0.526336 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512085D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087427 2 C py 32 -2.203278 6 C py + 16 2.188420 2 C px 31 -1.426093 6 C px + 45 -1.424874 10 C s 18 -1.347672 2 C pz + 6 1.338815 1 C s 33 0.982901 6 C pz + 7 0.859472 1 C px 35 -0.764618 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742171D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.722643 6 C s 6 -1.960418 1 C s + 45 -1.857301 10 C s 15 -1.784493 2 C s + 16 -1.727022 2 C px 26 -1.310109 6 C s + 41 0.959899 10 C s 2 0.929240 1 C s + 31 -0.910953 6 C px 18 -0.726288 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911558D+00 + MO Center= 4.5D-02, -8.1D-02, 2.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.939692 2 C s 45 -2.738731 10 C s + 6 -2.624691 1 C s 30 -2.185382 6 C s + 11 -1.624626 2 C s 41 0.972590 10 C s + 2 0.935530 1 C s 7 -0.601719 1 C px + 31 0.572740 6 C px 52 0.499396 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034981D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.099275 1 C s 45 -3.984751 10 C s + 17 2.205090 2 C py 16 1.606667 2 C px + 2 -1.511160 1 C s 41 1.472598 10 C s + 18 -0.962465 2 C pz 32 -0.870149 6 C py + 7 0.759498 1 C px 47 0.711507 10 C py center of mass -------------- - x = 0.03016436 y = -0.01207871 z = 0.13970206 + x = 0.16348360 y = -0.23719925 z = 0.08718708 moments of inertia (a.u.) ------------------ - 195.202739100418 -13.820150308300 -6.344735427244 - -13.820150308300 222.010436628017 42.811909947726 - -6.344735427244 42.811909947726 369.150945368707 + 215.522188104486 -22.412843879257 -23.575437324948 + -22.412843879257 251.314467175309 78.814777848434 + -23.575437324948 78.814777848434 341.699758800369 Multipole analysis of the density --------------------------------- @@ -121502,19 +208211,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.208430 -0.082940 -0.082940 -0.042551 - 1 0 1 0 0.012661 0.083751 0.083751 -0.154842 - 1 0 0 1 -0.129580 -1.882345 -1.882345 3.635110 + 1 1 0 0 -0.158882 -2.117104 -2.117104 4.075325 + 1 0 1 0 0.063911 3.553750 3.553750 -7.043589 + 1 0 0 1 -0.105362 -1.091702 -1.091702 2.078043 - 2 2 0 0 -19.109021 -73.635586 -73.635586 128.162151 - 2 1 1 0 0.342521 -4.783939 -4.783939 9.910399 - 2 1 0 1 -0.320266 -1.792539 -1.792539 3.264811 - 2 0 2 0 -19.325060 -65.318196 -65.318196 111.311331 - 2 0 1 1 0.154035 13.194264 13.194264 -26.234493 - 2 0 0 2 -21.239979 -20.097514 -20.097514 18.955049 + 2 2 0 0 -19.101723 -71.088279 -71.088279 123.074835 + 2 1 1 0 0.271065 -6.891443 -6.891443 14.053951 + 2 1 0 1 0.170297 -7.141324 -7.141324 14.452946 + 2 0 2 0 -19.391334 -60.973217 -60.973217 102.555101 + 2 0 1 1 -0.795622 24.710797 24.710797 -50.217217 + 2 0 0 2 -20.414591 -31.955389 -31.955389 43.496186 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -121535,28 +208305,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.421216 -1.322531 0.313754 -0.002186 0.002944 -0.006381 - 2 C 0.160665 -0.065040 0.444708 -0.002710 0.008891 -0.017662 - 3 H -2.967920 -1.812226 -1.644979 -0.005905 -0.002672 -0.003575 - 4 H -3.915616 -0.077890 1.035693 -0.002315 0.001832 -0.003135 - 5 H -2.346701 -3.057596 1.410648 0.005537 0.005337 -0.002157 - 6 C 2.376836 -1.262063 0.568237 0.001760 0.001876 -0.017809 - 7 H 2.501378 -3.208724 1.137765 -0.003918 0.007710 0.003220 - 8 H 4.102911 -0.179410 0.237568 0.000222 0.006555 -0.004771 - 9 H 0.410657 1.350400 -2.383760 0.019138 -0.061102 0.022739 - 10 C 0.174990 2.562097 -0.626470 -0.005491 0.013832 0.009961 - 11 H -1.483976 3.720906 -0.081274 -0.004612 0.010351 0.019839 - 12 H 1.909064 3.634918 -0.277932 0.000480 0.004446 -0.000270 + 1 C -2.249095 -1.561891 0.361394 -0.000077 0.000271 0.000257 + 2 C 0.320381 -0.308439 0.203225 -0.000469 0.000082 0.000778 + 3 H -2.920072 -2.010905 -1.550269 0.000878 0.000684 0.000102 + 4 H -3.643131 -0.281439 1.212042 -0.000474 0.000104 -0.000515 + 5 H -2.183738 -3.307325 1.465507 -0.000096 0.000136 -0.000218 + 6 C 2.414050 -1.315091 1.185565 -0.000306 -0.000010 0.000586 + 7 H 2.415719 -3.108335 2.184567 0.001317 -0.000787 -0.000291 + 8 H 4.230116 -0.382984 0.978295 -0.000398 0.000114 -0.000810 + 9 H -0.169044 1.781595 -3.253948 0.000250 -0.000512 0.000310 + 10 C 0.364329 2.144055 -1.280907 -0.000268 -0.000272 0.000299 + 11 H -0.995207 3.510699 -0.515322 0.000233 0.000438 -0.000661 + 12 H 2.242690 3.003298 -1.258493 -0.000590 -0.000247 0.000165 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.32262911721182 + neb: final energy -156.37301391374831 neb: running bead 8 NWChem DFT Module @@ -121566,6 +208336,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -121582,9 +208362,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -121613,7 +208393,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -121625,317 +208405,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 859.2 - Time prior to 1st pass: 859.2 + Time after variat. SCF: 136.9 + Time prior to 1st pass: 136.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.927D+05 #integrals = 8.817D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3613951078 -2.76D+02 1.35D-04 4.11D-05 859.8 - d= 0,ls=0.0,diis 2 -156.3614043162 -9.21D-06 2.98D-05 7.23D-07 860.1 - d= 0,ls=0.0,diis 3 -156.3614043533 -3.71D-08 1.42D-05 9.02D-07 860.4 - d= 0,ls=0.0,diis 4 -156.3614044669 -1.14D-07 3.50D-06 3.43D-08 860.7 - d= 0,ls=0.0,diis 5 -156.3614044706 -3.68D-09 1.29D-06 6.59D-09 860.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3614044715 -8.92D-10 2.19D-07 7.61D-11 861.2 - d= 0,ls=0.0,diis 7 -156.3614044715 -1.27D-11 8.89D-08 6.57D-12 861.5 + d= 0,ls=0.0,diis 1 -156.3731346746 -2.76D+02 1.92D-06 4.64D-09 137.0 + d= 0,ls=0.0,diis 2 -156.3731346740 6.54D-10 1.27D-06 9.74D-09 137.0 - Total DFT energy = -156.361404471520 - One electron energy = -445.978538046761 - Coulomb energy = 194.263130896839 - Exchange-Corr. energy = -24.598839482402 - Nuclear repulsion energy = 119.952842160804 + Total DFT energy = -156.373134673974 + One electron energy = -444.589715802105 + Coulomb energy = 193.560274860022 + Exchange-Corr. energy = -24.589408538041 + Nuclear repulsion energy = 119.245714806150 - Numeric. integr. density = 31.999982796094 + Numeric. integr. density = 31.999995080872 - Total iterative time = 2.3s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009868D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.013007D+01 + MO Center= 1.7D-01, -1.7D-01, 1.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985188 6 C s + 10 0.985520 2 C s 11 0.109945 2 C s + 15 -0.094814 2 C s 30 0.033006 6 C s - Vector 5 Occ=2.000000D+00 E=-8.087942D-01 - MO Center= 6.0D-02, 5.2D-02, 3.6D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011304D+01 + MO Center= -8.3D-01, -3.2D-01, -3.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.340533 2 C s 45 0.252984 10 C s - 6 0.221349 1 C s 30 0.185662 6 C s - 11 0.168402 2 C s 10 -0.162070 2 C s + 1 0.849716 1 C s 40 -0.501275 10 C s + 2 0.098117 1 C s 6 -0.085473 1 C s + 41 -0.059136 10 C s 45 0.054762 10 C s - Vector 6 Occ=2.000000D+00 E=-6.915447D-01 - MO Center= -7.4D-01, -1.2D-01, 9.4D-03, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011246D+01 + MO Center= -1.6D-01, 6.3D-01, -4.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.537161 1 C s 45 -0.352481 10 C s - 1 -0.176131 1 C s 2 0.166761 1 C s + 40 0.849098 10 C s 1 0.500248 1 C s + 41 0.095719 10 C s 45 -0.077063 10 C s + 2 0.055146 1 C s 6 -0.041278 1 C s + 10 0.027016 2 C s - Vector 7 Occ=2.000000D+00 E=-6.768817D-01 - MO Center= 5.0D-01, 1.3D-01, 3.2D-02, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.010174D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.412879 6 C s 45 -0.401870 10 C s - 26 0.169036 6 C s 25 -0.161474 6 C s + 25 0.985087 6 C s 26 0.106426 6 C s + 30 -0.080903 6 C s 15 0.025152 2 C s - Vector 8 Occ=2.000000D+00 E=-5.171259D-01 - MO Center= 3.7D-01, -1.4D-01, 1.2D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.028869D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476848 2 C s 30 -0.285375 6 C s - 45 -0.202522 10 C s 6 -0.185549 1 C s - 27 -0.184119 6 C px 43 -0.156530 10 C py + 15 0.333010 2 C s 6 0.240152 1 C s + 45 0.239190 10 C s 30 0.198752 6 C s + 11 0.171710 2 C s 10 -0.162015 2 C s + 26 0.113378 6 C s 25 -0.102707 6 C s + 1 -0.099644 1 C s 40 -0.099895 10 C s - Vector 9 Occ=2.000000D+00 E=-4.526796D-01 - MO Center= 3.0D-01, -1.0D-01, 1.3D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.901536D-01 + MO Center= -4.8D-01, 7.4D-02, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.243531 6 C py 3 -0.159230 1 C px - 34 -0.159837 7 H s 32 0.152196 6 C py + 6 0.475401 1 C s 45 -0.447855 10 C s + 1 -0.155818 1 C s 2 0.147338 1 C s + 40 0.146682 10 C s 41 -0.138481 10 C s + 13 -0.106028 2 C py 23 0.095250 5 H s + 51 -0.091360 12 H s 19 0.087782 3 H s - Vector 10 Occ=2.000000D+00 E=-4.441687D-01 - MO Center= 8.5D-02, -4.1D-03, 9.5D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786508D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.200449 1 C py 27 0.195605 6 C px - 12 -0.162613 2 C px 42 -0.162059 10 C px - 43 -0.154969 10 C py 23 -0.151754 5 H s - 51 -0.151902 12 H s + 30 0.416613 6 C s 45 -0.313892 10 C s + 6 -0.268719 1 C s 26 0.172841 6 C s + 25 -0.163911 6 C s 12 0.158527 2 C px + 40 0.102546 10 C s 41 -0.098504 10 C s + 34 0.095254 7 H s 36 0.094431 8 H s - Vector 11 Occ=2.000000D+00 E=-4.355629D-01 - MO Center= -4.1D-01, 3.4D-01, -2.0D-01, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.207250D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.245943 10 C pz 38 -0.177484 9 H s - 48 0.174113 10 C pz 5 0.162671 1 C pz - 39 -0.159115 9 H s + 15 0.463838 2 C s 30 -0.282841 6 C s + 6 -0.187502 1 C s 45 -0.185097 10 C s + 27 -0.177568 6 C px 3 0.140045 1 C px + 43 -0.140114 10 C py 11 0.138836 2 C s + 10 -0.134528 2 C s 34 -0.127299 7 H s - Vector 12 Occ=2.000000D+00 E=-3.873504D-01 - MO Center= -9.2D-01, -1.2D-02, -2.5D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.515332D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.311640 1 C pz 9 0.248808 1 C pz - 19 -0.209877 3 H s 20 -0.197456 3 H s - 44 -0.187098 10 C pz + 28 0.217238 6 C py 3 -0.174257 1 C px + 13 0.158512 2 C py 34 -0.147485 7 H s + 32 0.140276 6 C py 36 0.139767 8 H s + 27 0.137475 6 C px 12 0.121624 2 C px + 42 0.122041 10 C px 35 -0.118909 7 H s - Vector 13 Occ=2.000000D+00 E=-3.718991D-01 - MO Center= -3.1D-01, -3.7D-01, 2.5D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.437014D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221542 1 C py 27 -0.201359 6 C px - 3 -0.187609 1 C px 8 0.178592 1 C py - 23 -0.172106 5 H s 21 0.170281 4 H s - 22 0.166964 4 H s 24 -0.158913 5 H s - 36 -0.154748 8 H s 37 -0.152600 8 H s + 4 0.197496 1 C py 12 -0.187566 2 C px + 27 0.187398 6 C px 42 -0.186555 10 C px + 23 -0.153709 5 H s 51 -0.147520 12 H s + 8 0.141398 1 C py 46 -0.137153 10 C px + 30 0.124740 6 C s 16 -0.123970 2 C px - Vector 14 Occ=2.000000D+00 E=-3.612492D-01 - MO Center= 6.9D-02, 7.2D-01, -8.5D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.298827D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.274418 10 C px 12 -0.238984 2 C px - 46 0.226299 10 C px 51 0.184931 12 H s - 52 0.185315 12 H s 3 0.177534 1 C px - 27 0.164478 6 C px 50 -0.159219 11 H s - 49 -0.150940 11 H s + 5 0.211694 1 C pz 44 0.211477 10 C pz + 9 0.155781 1 C pz 48 0.156204 10 C pz + 38 -0.139935 9 H s 19 -0.138906 3 H s + 14 0.134688 2 C pz 21 0.135292 4 H s + 49 0.134192 11 H s 4 0.128487 1 C py - Vector 15 Occ=2.000000D+00 E=-3.302290D-01 - MO Center= 1.9D-01, -4.1D-02, 8.3D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.841268D-01 + MO Center= -7.3D-01, 2.5D-01, -3.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.280147 2 C py 43 -0.234201 10 C py - 17 0.193539 2 C py 47 -0.180418 10 C py - 4 -0.171439 1 C py 28 -0.168232 6 C py - 35 0.164262 7 H s 44 0.162879 10 C pz - 3 -0.152848 1 C px + 5 0.239447 1 C pz 44 -0.234957 10 C pz + 9 0.191612 1 C pz 48 -0.187733 10 C pz + 38 0.166894 9 H s 19 -0.164292 3 H s + 21 0.158612 4 H s 49 -0.155795 11 H s + 39 0.151832 9 H s 20 -0.149198 3 H s - Vector 16 Occ=2.000000D+00 E=-2.373809D-01 - MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.692227D-01 + MO Center= 5.1D-02, -9.4D-02, 3.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.366836 6 C pz 29 0.339155 6 C pz - 18 0.317697 2 C pz 14 0.299341 2 C pz + 42 0.245199 10 C px 4 0.196154 1 C py + 46 0.192949 10 C px 51 0.174427 12 H s + 23 -0.173321 5 H s 24 -0.163962 5 H s + 52 0.164579 12 H s 8 0.154686 1 C py + 28 -0.153933 6 C py 5 -0.129306 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.294623D-02 - MO Center= 4.4D-01, -2.8D-01, 1.7D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.650487D-01 + MO Center= -8.1D-02, -2.4D-02, -3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606452 6 C pz 18 0.585671 2 C pz - 20 0.403310 3 H s 14 0.359333 2 C pz - 39 0.350773 9 H s 29 -0.315778 6 C pz - 17 0.175853 2 C py 32 -0.166622 6 C py - 6 -0.161707 1 C s 9 0.154290 1 C pz + 12 0.229038 2 C px 27 -0.205771 6 C px + 3 -0.203764 1 C px 42 -0.180457 10 C px + 7 -0.157325 1 C px 46 -0.154542 10 C px + 16 0.144082 2 C px 50 0.115461 11 H s + 31 -0.113198 6 C px 22 0.111216 4 H s - Vector 18 Occ=0.000000D+00 E= 1.170635D-01 - MO Center= -3.4D-01, 2.7D-01, -1.1D-01, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.342116D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.245202 1 C s 45 1.178992 10 C s - 22 -0.728334 4 H s 50 -0.658558 11 H s - 39 -0.635543 9 H s 52 -0.620807 12 H s - 24 -0.609962 5 H s 30 0.593493 6 C s - 20 -0.580109 3 H s 37 -0.562809 8 H s + 13 0.227612 2 C py 43 -0.219316 10 C py + 3 -0.203749 1 C px 47 -0.171374 10 C py + 12 0.157277 2 C px 7 -0.156200 1 C px + 17 0.156899 2 C py 35 0.153386 7 H s + 37 -0.153628 8 H s 4 -0.151315 1 C py - Vector 19 Occ=0.000000D+00 E= 1.585548D-01 - MO Center= 2.3D-02, 5.1D-01, -1.9D-02, r^2= 5.6D+00 + Vector 16 Occ=2.000000D+00 E=-2.416472D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.935906 12 H s 46 -0.812495 10 C px - 24 0.701061 5 H s 50 -0.703900 11 H s - 37 0.691964 8 H s 22 -0.649589 4 H s - 39 -0.587858 9 H s 30 -0.504098 6 C s - 7 -0.485672 1 C px 8 0.470937 1 C py + 33 0.325886 6 C pz 29 0.300529 6 C pz + 18 0.267083 2 C pz 14 0.262854 2 C pz + 32 0.185047 6 C py 28 0.171353 6 C py + 13 0.155735 2 C py 17 0.154715 2 C py + 20 0.126487 3 H s 39 0.127051 9 H s - Vector 20 Occ=0.000000D+00 E= 1.690183D-01 - MO Center= 3.5D-01, -6.1D-01, 3.1D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.556342D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.152907 7 H s 32 0.769409 6 C py - 24 0.735507 5 H s 37 -0.714448 8 H s - 8 0.646359 1 C py 50 0.489021 11 H s - 22 -0.388364 4 H s 52 -0.361095 12 H s - 48 -0.358513 10 C pz 46 0.344214 10 C px + 33 -0.549285 6 C pz 18 0.522545 2 C pz + 14 0.319238 2 C pz 32 -0.314176 6 C py + 17 0.311454 2 C py 29 -0.293905 6 C pz + 39 0.276595 9 H s 20 0.273732 3 H s + 22 -0.249495 4 H s 50 -0.242742 11 H s - Vector 21 Occ=0.000000D+00 E= 1.793017D-01 - MO Center= 1.3D-02, -1.5D-01, -1.9D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.199347D-01 + MO Center= -1.9D-01, 2.8D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.051277 6 C s 37 -0.869943 8 H s - 20 0.786000 3 H s 39 0.749248 9 H s - 24 0.676088 5 H s 6 -0.634509 1 C s - 50 -0.603978 11 H s 8 0.573716 1 C py - 22 -0.537873 4 H s 35 -0.524517 7 H s + 6 1.244406 1 C s 45 1.231552 10 C s + 52 -0.695193 12 H s 24 -0.681263 5 H s + 30 0.659906 6 C s 22 -0.635388 4 H s + 20 -0.626166 3 H s 50 -0.628101 11 H s + 39 -0.616842 9 H s 37 -0.537047 8 H s - Vector 22 Occ=0.000000D+00 E= 1.834615D-01 - MO Center= -7.9D-01, 3.0D-01, -3.3D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.580399D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.747743 1 C s 45 -1.572054 10 C s - 39 1.021228 9 H s 22 -0.897820 4 H s - 20 -0.778997 3 H s 24 -0.679582 5 H s - 52 0.660524 12 H s 50 0.533598 11 H s - 48 0.379426 10 C pz 7 -0.282292 1 C px + 52 0.825945 12 H s 46 -0.807788 10 C px + 24 0.745074 5 H s 50 -0.685395 11 H s + 39 -0.663899 9 H s 22 -0.654274 4 H s + 20 -0.606038 3 H s 37 0.536219 8 H s + 8 0.508213 1 C py 7 -0.445535 1 C px - Vector 23 Occ=0.000000D+00 E= 2.031843D-01 - MO Center= 9.2D-02, -9.6D-02, 1.3D-01, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.662238D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.373682 6 C s 35 -0.899757 7 H s - 45 -0.859842 10 C s 20 -0.743937 3 H s - 9 -0.739118 1 C pz 37 -0.691470 8 H s - 52 0.667296 12 H s 22 0.656861 4 H s - 50 0.643815 11 H s 48 -0.548295 10 C pz + 35 1.011519 7 H s 37 -0.899068 8 H s + 32 0.661331 6 C py 24 0.575132 5 H s + 6 0.550855 1 C s 45 -0.550475 10 C s + 8 0.529433 1 C py 52 -0.429523 12 H s + 22 -0.416294 4 H s 20 -0.413612 3 H s - Vector 24 Occ=0.000000D+00 E= 2.083070D-01 - MO Center= -8.3D-01, 4.0D-01, -3.8D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.833476D-01 + MO Center= -5.9D-01, 1.2D-01, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.079310 3 H s 39 -0.954242 9 H s - 50 0.949797 11 H s 9 0.934773 1 C pz - 48 -0.814196 10 C pz 22 -0.657433 4 H s - 24 -0.542097 5 H s 45 -0.519300 10 C s - 52 0.497751 12 H s 47 -0.408779 10 C py + 6 1.668917 1 C s 45 -1.602082 10 C s + 24 -0.862829 5 H s 39 0.775925 9 H s + 52 0.777249 12 H s 20 -0.770116 3 H s + 22 -0.735163 4 H s 50 0.728091 11 H s + 7 -0.304893 1 C px 47 -0.299083 10 C py - Vector 25 Occ=0.000000D+00 E= 2.328112D-01 - MO Center= 3.0D-02, 4.7D-02, 2.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.934425D-01 + MO Center= 8.3D-01, -5.0D-01, 2.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.944656 5 H s 52 -0.923557 12 H s - 35 -0.857897 7 H s 46 0.849231 10 C px - 8 0.795824 1 C py 22 -0.798512 4 H s - 50 0.779005 11 H s 37 0.638832 8 H s - 15 -0.628386 2 C s 45 0.577993 10 C s + 30 1.663420 6 C s 35 -1.001349 7 H s + 37 -0.977637 8 H s 45 -0.819145 10 C s + 6 -0.661074 1 C s 52 0.662297 12 H s + 24 0.640299 5 H s 39 0.549465 9 H s + 20 0.419662 3 H s 8 0.374926 1 C py - Vector 26 Occ=0.000000D+00 E= 2.571855D-01 - MO Center= -3.5D-01, 8.4D-02, -5.1D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.981330D-01 + MO Center= -5.7D-01, 9.8D-02, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.812509 2 C s 6 -1.127986 1 C s - 7 -1.053960 1 C px 45 -1.024296 10 C s - 47 1.004580 10 C py 30 -0.739119 6 C s - 16 -0.637752 2 C px 52 -0.460804 12 H s - 8 -0.454130 1 C py 46 0.451833 10 C px + 22 -0.905636 4 H s 20 0.890207 3 H s + 9 0.851135 1 C pz 50 -0.852187 11 H s + 30 -0.796644 6 C s 39 0.744898 9 H s + 48 0.724355 10 C pz 35 0.497632 7 H s + 47 0.435673 10 C py 37 0.416956 8 H s - Vector 27 Occ=0.000000D+00 E= 3.437268D-01 - MO Center= 2.8D-01, 2.9D-02, 4.1D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.041240D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.857373 2 C py 32 -1.300059 6 C py - 47 1.268485 10 C py 16 1.236297 2 C px - 7 1.228091 1 C px 37 1.181784 8 H s - 45 -1.178680 10 C s 35 -1.040536 7 H s - 6 1.030998 1 C s 31 -0.592505 6 C px + 50 1.034193 11 H s 39 -1.020973 9 H s + 20 0.963596 3 H s 22 -0.945117 4 H s + 48 -0.812421 10 C pz 9 0.768146 1 C pz + 47 -0.521074 10 C py 8 0.448727 1 C py + 44 -0.209398 10 C pz 5 0.200415 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.182206D-01 - MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353588D-01 + MO Center= 2.6D-01, -1.2D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.939024 6 C s 16 2.730365 2 C px - 31 2.442263 6 C px 15 2.290035 2 C s - 17 -1.361650 2 C py 32 -1.329538 6 C py - 8 0.907016 1 C py 46 -0.766661 10 C px - 52 0.580762 12 H s 6 0.557668 1 C s + 52 -1.076357 12 H s 24 1.029066 5 H s + 46 0.880441 10 C px 37 0.764904 8 H s + 35 -0.716616 7 H s 8 0.600268 1 C py + 22 -0.537612 4 H s 7 -0.519928 1 C px + 50 0.508420 11 H s 32 -0.482581 6 C py - Vector 29 Occ=0.000000D+00 E= 6.524983D-01 - MO Center= -4.5D-01, 1.6D-01, -3.5D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.490420D-01 + MO Center= -2.4D-01, 7.7D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.579575 1 C py 46 -0.486581 10 C px - 4 -0.465948 1 C py 47 -0.413651 10 C py - 42 0.399073 10 C px 27 -0.379349 6 C px - 23 0.370344 5 H s 51 0.334460 12 H s - 7 -0.291913 1 C px 31 0.291980 6 C px + 15 2.844891 2 C s 6 -1.118769 1 C s + 45 -1.059906 10 C s 47 0.926967 10 C py + 7 -0.918718 1 C px 30 -0.689411 6 C s + 16 -0.599692 2 C px 8 -0.593736 1 C py + 48 -0.515259 10 C pz 18 -0.311268 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448240D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.804658 2 C py 7 1.300906 1 C px + 16 1.266674 2 C px 32 -1.146898 6 C py + 6 1.121324 1 C s 37 1.114799 8 H s + 45 -1.115449 10 C s 47 1.112678 10 C py + 35 -1.093816 7 H s 18 -0.798909 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.360528D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857464 6 C s 16 -2.559007 2 C px + 31 -2.386354 6 C px 15 -2.329968 2 C s + 18 -1.231023 2 C pz 17 1.202328 2 C py + 32 1.156391 6 C py 33 -1.137132 6 C pz + 8 -0.843844 1 C py 46 0.812550 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489071D-01 + MO Center= -3.7D-01, 8.5D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623359 10 C px 8 0.575445 1 C py + 42 0.469848 10 C px 4 -0.449869 1 C py + 9 -0.365622 1 C pz 23 0.366455 5 H s + 51 0.358060 12 H s 27 -0.299897 6 C px + 5 0.270395 1 C pz 47 -0.265511 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.920215D-01 + MO Center= -1.0D-01, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.941495 1 C px 32 -0.608370 6 C py + 3 -0.602258 1 C px 47 0.583999 10 C py + 31 -0.418066 6 C px 46 -0.416076 10 C px + 48 -0.413947 10 C pz 43 -0.386897 10 C py + 16 0.370572 2 C px 17 0.337490 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017736D-01 + MO Center= 3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.567080 6 C pz 9 0.534160 1 C pz + 33 0.486383 6 C pz 47 0.462752 10 C py + 14 -0.455159 2 C pz 48 0.401805 10 C pz + 13 -0.289539 2 C py 5 -0.267649 1 C pz + 32 0.263981 6 C py 28 -0.257636 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.103235D-01 + MO Center= -6.4D-03, 1.4D-01, -8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.844769 2 C px 47 -0.839450 10 C py + 15 -0.715804 2 C s 7 0.678147 1 C px + 8 0.597457 1 C py 48 0.588535 10 C pz + 43 0.548725 10 C py 3 -0.507592 1 C px + 30 -0.501251 6 C s 18 0.468493 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679322D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882604 1 C pz 48 -0.882014 10 C pz + 8 0.536517 1 C py 44 0.521542 10 C pz + 5 -0.515080 1 C pz 47 -0.510171 10 C py + 19 0.330518 3 H s 38 -0.329468 9 H s + 4 -0.318406 1 C py 21 -0.316248 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127612D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830360 6 C pz 29 -0.722774 6 C pz + 32 0.495921 6 C py 18 -0.449145 2 C pz + 28 -0.433785 6 C py 14 0.402999 2 C pz + 17 -0.328801 2 C py 13 0.254562 2 C py + 38 -0.250107 9 H s 19 -0.244075 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.417567D-01 + MO Center= 2.5D-02, -1.3D-01, 4.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.039561 2 C py 47 0.805494 10 C py + 7 0.677703 1 C px 16 0.641519 2 C px + 13 -0.636834 2 C py 8 0.491143 1 C py + 48 -0.473329 10 C pz 18 -0.457022 2 C pz + 23 0.391501 5 H s 51 -0.373968 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.493575D-01 + MO Center= 1.2D+00, -6.7D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675604 8 H s 31 0.660822 6 C px + 34 -0.582477 7 H s 30 0.511425 6 C s + 7 0.498246 1 C px 12 -0.478228 2 C px + 27 -0.471607 6 C px 46 0.335427 10 C px + 33 0.312513 6 C pz 32 -0.267007 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.002013D-01 + MO Center= -9.9D-02, -2.0D-03, -3.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.725722 2 C px 30 -1.431331 6 C s + 18 1.150473 2 C pz 46 -1.086811 10 C px + 9 -0.832566 1 C pz 6 0.799402 1 C s + 45 0.777839 10 C s 8 0.720398 1 C py + 17 -0.656552 2 C py 24 0.592401 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305865D-01 + MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.162284 10 C pz 9 1.082888 1 C pz + 18 -1.041475 2 C pz 8 0.909763 1 C py + 17 -0.873920 2 C py 47 0.742037 10 C py + 16 0.652228 2 C px 50 -0.619832 11 H s + 22 -0.613585 4 H s 46 -0.536980 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.724383D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960938 2 C px 30 -0.771914 6 C s + 18 0.509394 2 C pz 38 0.496619 9 H s + 46 -0.497080 10 C px 19 0.492444 3 H s + 21 0.486970 4 H s 49 0.487904 11 H s + 17 -0.465911 2 C py 8 0.460324 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938585D-01 + MO Center= 1.1D-01, -1.3D-01, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.322745 10 C px 17 -1.051947 2 C py + 8 0.926413 1 C py 52 -0.776435 12 H s + 24 0.772033 5 H s 16 -0.757950 2 C px + 9 -0.721807 1 C pz 6 -0.708810 1 C s + 35 0.701808 7 H s 37 -0.699544 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043468D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697077 3 H s 18 0.683797 2 C pz + 39 0.640182 9 H s 50 -0.635848 11 H s + 22 -0.602297 4 H s 19 -0.581615 3 H s + 38 -0.567549 9 H s 21 0.551931 4 H s + 49 0.549891 11 H s 14 -0.384434 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053035D+00 + MO Center= 9.2D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.456502 6 C py 35 1.313205 7 H s + 37 -1.290968 8 H s 31 0.950549 6 C px + 46 -0.764049 10 C px 28 -0.725236 6 C py + 33 -0.619052 6 C pz 8 -0.563058 1 C py + 24 -0.508420 5 H s 22 0.502305 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077452D+00 + MO Center= -9.7D-01, 3.6D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.997892 9 H s 20 0.991946 3 H s + 50 0.930141 11 H s 22 -0.917186 4 H s + 38 0.618462 9 H s 19 -0.603982 3 H s + 9 0.588628 1 C pz 48 -0.570710 10 C pz + 49 -0.558363 11 H s 21 0.549710 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086605D+00 + MO Center= -1.1D-01, -1.2D-01, 4.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.796965 5 H s 51 -0.742220 12 H s + 24 -0.613176 5 H s 32 -0.581106 6 C py + 52 0.547246 12 H s 17 -0.503879 2 C py + 46 0.442163 10 C px 31 -0.432661 6 C px + 16 -0.400203 2 C px 7 -0.387523 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110321D+00 + MO Center= 3.4D-01, -1.8D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942274 12 H s 24 0.935494 5 H s + 51 -0.781858 12 H s 23 -0.738583 5 H s + 31 0.667801 6 C px 37 -0.648133 8 H s + 35 -0.606134 7 H s 27 -0.413194 6 C px + 30 0.393329 6 C s 6 -0.344104 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145336D+00 + MO Center= -6.7D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.849614 12 H s 8 0.802823 1 C py + 24 0.777454 5 H s 47 0.756824 10 C py + 46 0.634599 10 C px 45 0.571272 10 C s + 6 -0.543898 1 C s 21 -0.493237 4 H s + 49 0.491319 11 H s 19 -0.488130 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.167274D+00 + MO Center= 2.5D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738514 2 C px 30 -1.656671 6 C s + 31 1.394756 6 C px 17 -1.336695 2 C py + 18 1.336612 2 C pz 35 -0.725616 7 H s + 37 -0.723987 8 H s 15 0.717133 2 C s + 6 0.681677 1 C s 45 0.684144 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423555D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288386 6 C s 26 -1.248559 6 C s + 11 -0.931082 2 C s 15 0.904420 2 C s + 16 -0.797107 2 C px 37 -0.613723 8 H s + 35 -0.600526 7 H s 2 -0.540550 1 C s + 41 -0.543000 10 C s 45 0.522857 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513499D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.093675 2 C py 16 2.184404 2 C px + 32 -2.193597 6 C py 31 -1.450077 6 C px + 45 -1.411190 10 C s 6 1.349390 1 C s + 18 -1.355320 2 C pz 33 0.977400 6 C pz + 7 0.863935 1 C px 35 -0.756338 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742354D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.730659 6 C s 6 -1.941207 1 C s + 45 -1.866683 10 C s 15 -1.794205 2 C s + 16 -1.704106 2 C px 26 -1.312107 6 C s + 41 0.954186 10 C s 2 0.931391 1 C s + 31 -0.928769 6 C px 18 -0.752829 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912060D+00 + MO Center= 4.2D-02, -8.7D-02, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938372 2 C s 45 -2.725261 10 C s + 6 -2.644866 1 C s 30 -2.181428 6 C s + 11 -1.623100 2 C s 41 0.969105 10 C s + 2 0.943636 1 C s 7 -0.605108 1 C px + 31 0.574643 6 C px 52 0.500061 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034562D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.089368 1 C s 45 -4.007913 10 C s + 17 2.222970 2 C py 16 1.602411 2 C px + 2 -1.504920 1 C s 41 1.477600 10 C s + 18 -0.973266 2 C pz 32 -0.870743 6 C py + 7 0.759089 1 C px 47 0.717403 10 C py center of mass -------------- - x = 0.01840994 y = 0.00381253 z = 0.10942049 + x = 0.16510238 y = -0.23908871 z = 0.08349319 moments of inertia (a.u.) ------------------ - 200.498476513001 -13.732397556419 -9.075483668899 - -13.732397556419 225.007213507165 49.233762574070 - -9.075483668899 49.233762574070 369.583164802371 + 216.018079338793 -22.646404819098 -23.736217176583 + -22.646404819098 251.127835634476 78.979907350794 + -23.736217176583 78.979907350794 341.511451647357 Multipole analysis of the density --------------------------------- @@ -121944,19 +208978,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.174532 0.186649 0.186649 -0.547830 - 1 0 1 0 0.038151 -0.275439 -0.275439 0.589029 - 1 0 0 1 -0.167913 -1.369890 -1.369890 2.571866 + 1 1 0 0 -0.160101 -2.138825 -2.138825 4.117550 + 1 0 1 0 0.068477 3.581512 3.581512 -7.094546 + 1 0 0 1 -0.096979 -1.048321 -1.048321 1.999664 - 2 2 0 0 -19.038883 -73.302519 -73.302519 127.566156 - 2 1 1 0 0.245619 -4.726733 -4.726733 9.699084 - 2 1 0 1 -0.194209 -2.563955 -2.563955 4.933701 - 2 0 2 0 -19.180044 -66.064926 -66.064926 112.949808 - 2 0 1 1 -0.237599 15.228492 15.228492 -30.694584 - 2 0 0 2 -20.905016 -21.240686 -21.240686 21.576355 + 2 2 0 0 -19.107685 -70.956536 -70.956536 122.805386 + 2 1 1 0 0.284817 -6.958439 -6.958439 14.201696 + 2 1 0 1 0.184312 -7.189350 -7.189350 14.563013 + 2 0 2 0 -19.403468 -61.062503 -61.062503 102.721537 + 2 0 1 1 -0.799280 24.756710 24.756710 -50.312701 + 2 0 0 2 -20.396597 -32.032980 -32.032980 43.669364 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -121977,28 +209072,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.414944 -1.332320 0.312380 -0.001664 0.001663 -0.002909 - 2 C 0.160587 -0.061809 0.366565 -0.000702 0.002451 0.000941 - 3 H -3.030753 -1.656223 -1.658130 -0.003861 -0.001205 -0.002885 - 4 H -3.875076 -0.140526 1.181978 -0.002252 0.001570 -0.002559 - 5 H -2.333874 -3.156911 1.264993 0.002787 0.002631 -0.001622 - 6 C 2.372142 -1.231876 0.636830 0.000541 0.002047 -0.005277 - 7 H 2.513309 -3.207087 1.144873 -0.002105 0.002296 -0.000161 - 8 H 4.101677 -0.175106 0.259731 -0.000121 0.005146 -0.005422 - 9 H -0.015368 1.992068 -2.703758 0.006722 -0.023227 0.010183 - 10 C 0.148335 2.562189 -0.720717 0.000020 0.001985 0.003878 - 11 H -1.427521 3.726153 -0.043577 0.000225 0.002133 0.005987 - 12 H 1.923055 3.589555 -0.444588 0.000410 0.002509 -0.000154 + 1 C -2.244753 -1.567229 0.357958 0.000001 0.000218 0.000161 + 2 C 0.324391 -0.313428 0.188308 -0.000388 0.000056 0.000498 + 3 H -2.943000 -2.000568 -1.547564 0.000604 0.000499 0.000098 + 4 H -3.625106 -0.293147 1.240019 -0.000290 0.000080 -0.000379 + 5 H -2.167282 -3.321536 1.447428 -0.000063 0.000130 -0.000185 + 6 C 2.412730 -1.314661 1.186927 -0.000244 -0.000005 0.000378 + 7 H 2.399533 -3.100131 2.198968 0.000967 -0.000528 -0.000165 + 8 H 4.231445 -0.384299 0.996447 -0.000298 0.000082 -0.000548 + 9 H -0.211230 1.805155 -3.250299 0.000207 -0.000363 0.000186 + 10 C 0.365394 2.144785 -1.285434 -0.000210 -0.000243 0.000238 + 11 H -0.965552 3.516822 -0.479294 0.000201 0.000287 -0.000414 + 12 H 2.252172 2.986355 -1.292596 -0.000489 -0.000214 0.000133 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.36140447151956 + neb: final energy -156.37313467397414 neb: running bead 9 NWChem DFT Module @@ -122008,6 +209103,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -122024,9 +209129,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -122055,7 +209160,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -122067,316 +209172,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 862.2 - Time prior to 1st pass: 862.2 + Time after variat. SCF: 137.3 + Time prior to 1st pass: 137.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.914D+05 #integrals = 8.794D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3710295146 -2.76D+02 7.48D-05 1.41D-05 862.8 - d= 0,ls=0.0,diis 2 -156.3710329660 -3.45D-06 1.54D-05 2.14D-07 863.2 - d= 0,ls=0.0,diis 3 -156.3710329905 -2.44D-08 7.28D-06 1.92D-07 863.4 - d= 0,ls=0.0,diis 4 -156.3710330150 -2.46D-08 1.70D-06 7.37D-09 863.7 - d= 0,ls=0.0,diis 5 -156.3710330158 -7.84D-10 5.56D-07 1.88D-09 864.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3710330161 -2.49D-10 8.08D-08 1.21D-11 864.3 - d= 0,ls=0.0,diis 7 -156.3710330161 -1.76D-12 5.11D-08 2.17D-12 864.6 + d= 0,ls=0.0,diis 1 -156.3732142709 -2.76D+02 7.41D-07 8.33D-10 137.3 + d= 0,ls=0.0,diis 2 -156.3732142708 7.71D-11 4.66D-07 1.45D-09 137.4 - Total DFT energy = -156.371033016066 - One electron energy = -445.021446392800 - Coulomb energy = 193.779127744915 - Exchange-Corr. energy = -24.592096966737 - Nuclear repulsion energy = 119.463382598556 + Total DFT energy = -156.373214270779 + One electron energy = -444.559483892889 + Coulomb energy = 193.545122775932 + Exchange-Corr. energy = -24.589077721649 + Nuclear repulsion energy = 119.230224567827 - Numeric. integr. density = 31.999982476370 + Numeric. integr. density = 31.999995472768 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010095D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.013008D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985105 6 C s + 10 0.985519 2 C s 11 0.109941 2 C s + 15 -0.094813 2 C s 30 0.033063 6 C s - Vector 5 Occ=2.000000D+00 E=-8.044179D-01 - MO Center= 4.8D-02, 1.8D-02, 2.2D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011307D+01 + MO Center= -6.8D-01, -1.2D-01, -1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333525 2 C s 45 0.244485 10 C s - 6 0.233577 1 C s 30 0.196416 6 C s - 11 0.171040 2 C s 10 -0.162042 2 C s + 1 0.786756 1 C s 40 -0.595317 10 C s + 2 0.091122 1 C s 6 -0.080083 1 C s + 41 -0.069702 10 C s 45 0.063199 10 C s - Vector 6 Occ=2.000000D+00 E=-6.902660D-01 - MO Center= -6.7D-01, 5.8D-02, -6.8D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011254D+01 + MO Center= -3.1D-01, 4.2D-01, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.508789 1 C s 45 -0.404405 10 C s - 1 -0.166843 1 C s 2 0.157934 1 C s + 40 0.786033 10 C s 1 0.594370 1 C s + 41 0.088322 10 C s 45 -0.070393 10 C s + 2 0.066037 1 C s 6 -0.050748 1 C s + 10 0.027784 2 C s - Vector 7 Occ=2.000000D+00 E=-6.784857D-01 - MO Center= 4.3D-01, 3.9D-02, 3.8D-02, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.010170D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413964 6 C s 45 -0.362993 10 C s - 6 -0.208528 1 C s 26 0.171181 6 C s - 25 -0.162670 6 C s 12 0.156816 2 C px + 25 0.985091 6 C s 26 0.106429 6 C s + 30 -0.080912 6 C s 15 0.025157 2 C s - Vector 8 Occ=2.000000D+00 E=-5.189785D-01 - MO Center= 3.9D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.028024D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468671 2 C s 30 -0.284054 6 C s - 45 -0.190899 10 C s 6 -0.185602 1 C s - 27 -0.184355 6 C px 43 -0.154089 10 C py + 15 0.333075 2 C s 6 0.239830 1 C s + 45 0.239264 10 C s 30 0.198964 6 C s + 11 0.171754 2 C s 10 -0.162035 2 C s + 26 0.113616 6 C s 25 -0.102919 6 C s + 1 -0.099601 1 C s 40 -0.099720 10 C s - Vector 9 Occ=2.000000D+00 E=-4.520386D-01 - MO Center= 4.0D-01, -2.0D-01, 1.3D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.902026D-01 + MO Center= -4.6D-01, 9.9D-02, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.250661 6 C py 3 -0.173329 1 C px - 34 -0.161469 7 H s 32 0.160076 6 C py - 13 0.150774 2 C py + 6 0.469111 1 C s 45 -0.454497 10 C s + 1 -0.153772 1 C s 40 0.148927 10 C s + 2 0.145391 1 C s 41 -0.140694 10 C s + 13 -0.107998 2 C py 23 0.094351 5 H s + 51 -0.092306 12 H s 19 0.086336 3 H s - Vector 10 Occ=2.000000D+00 E=-4.434155D-01 - MO Center= 7.5D-02, -6.6D-02, 7.8D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.785431D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.216815 1 C py 27 0.206162 6 C px - 12 -0.174856 2 C px 42 -0.168368 10 C px - 8 0.156284 1 C py 23 -0.155394 5 H s + 30 0.416790 6 C s 45 -0.304030 10 C s + 6 -0.280055 1 C s 26 0.172825 6 C s + 25 -0.163914 6 C s 12 0.159906 2 C px + 40 0.099379 10 C s 34 0.095127 7 H s + 41 -0.095541 10 C s 36 0.094692 8 H s - Vector 11 Occ=2.000000D+00 E=-4.317169D-01 - MO Center= -6.1D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.207196D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.244236 10 C pz 5 0.216108 1 C pz - 48 0.178815 10 C pz 38 -0.159180 9 H s - 9 0.158364 1 C pz + 15 0.463913 2 C s 30 -0.283065 6 C s + 6 -0.186767 1 C s 45 -0.185423 10 C s + 27 -0.176908 6 C px 43 -0.140322 10 C py + 3 0.139615 1 C px 11 0.138873 2 C s + 10 -0.134556 2 C s 34 -0.126931 7 H s - Vector 12 Occ=2.000000D+00 E=-3.847319D-01 - MO Center= -8.9D-01, 3.0D-01, -2.9D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.516525D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285312 1 C pz 44 -0.239118 10 C pz - 9 0.228281 1 C pz 48 -0.190832 10 C pz - 19 -0.184552 3 H s 20 -0.170331 3 H s - 38 0.165140 9 H s + 28 0.214756 6 C py 3 -0.173879 1 C px + 13 0.160359 2 C py 34 -0.145674 7 H s + 27 0.142679 6 C px 36 0.141748 8 H s + 32 0.138737 6 C py 42 0.118148 10 C px + 12 0.117552 2 C px 35 -0.117646 7 H s - Vector 13 Occ=2.000000D+00 E=-3.702654D-01 - MO Center= -2.9D-01, -3.4D-01, 1.7D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.435222D-01 + MO Center= 1.7D-01, -1.8D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230610 1 C py 23 -0.191500 5 H s - 8 0.185402 1 C py 24 -0.180201 5 H s - 42 0.175505 10 C px 27 -0.171333 6 C px - 3 -0.157467 1 C px + 4 0.196549 1 C py 12 -0.190730 2 C px + 42 -0.190445 10 C px 27 0.183936 6 C px + 23 -0.152297 5 H s 51 -0.148997 12 H s + 8 0.140686 1 C py 46 -0.139986 10 C px + 16 -0.126123 2 C px 30 0.124709 6 C s - Vector 14 Occ=2.000000D+00 E=-3.638754D-01 - MO Center= 7.9D-02, 5.7D-01, -1.0D-01, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.297680D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.258707 10 C px 12 0.241533 2 C px - 46 -0.215819 10 C px 3 -0.183861 1 C px - 27 -0.183221 6 C px 51 -0.162296 12 H s - 52 -0.157644 12 H s 16 0.151558 2 C px + 5 0.212499 1 C pz 44 0.212218 10 C pz + 9 0.156536 1 C pz 48 0.156690 10 C pz + 38 -0.138592 9 H s 19 -0.137887 3 H s + 21 0.136382 4 H s 14 0.134973 2 C pz + 49 0.135585 11 H s 4 0.127526 1 C py - Vector 15 Occ=2.000000D+00 E=-3.334604D-01 - MO Center= 2.1D-01, -9.3D-02, 7.6D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.842059D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.259799 2 C py 43 -0.241496 10 C py - 47 -0.187106 10 C py 3 -0.181934 1 C px - 17 0.178307 2 C py 4 -0.167174 1 C py - 28 -0.163455 6 C py 35 0.158575 7 H s + 5 0.238141 1 C pz 44 -0.236106 10 C pz + 9 0.190603 1 C pz 48 -0.188810 10 C pz + 38 0.164497 9 H s 19 -0.162581 3 H s + 21 0.160456 4 H s 49 -0.158575 11 H s + 39 0.149621 9 H s 20 -0.147672 3 H s - Vector 16 Occ=2.000000D+00 E=-2.408541D-01 - MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691807D-01 + MO Center= 5.3D-02, -1.0D-01, 3.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.365051 6 C pz 29 0.336977 6 C pz - 18 0.303706 2 C pz 14 0.294959 2 C pz + 42 0.244768 10 C px 4 0.195591 1 C py + 46 0.192662 10 C px 23 -0.173781 5 H s + 51 0.174503 12 H s 24 -0.164380 5 H s + 52 0.164830 12 H s 8 0.154265 1 C py + 28 -0.154329 6 C py 5 -0.131216 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.524173D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.648680D-01 + MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.611988 6 C pz 18 0.581500 2 C pz - 14 0.357097 2 C pz 20 0.334603 3 H s - 29 -0.324833 6 C pz 39 0.311358 9 H s - 22 -0.202685 4 H s 17 0.195443 2 C py - 32 -0.183986 6 C py 50 -0.184269 11 H s + 12 0.227958 2 C px 3 -0.203963 1 C px + 27 -0.204813 6 C px 42 -0.179375 10 C px + 7 -0.157745 1 C px 46 -0.153655 10 C px + 16 0.143399 2 C px 31 -0.112711 6 C px + 50 0.112662 11 H s 14 0.111559 2 C pz - Vector 18 Occ=0.000000D+00 E= 1.187602D-01 - MO Center= -3.0D-01, 2.1D-01, -8.8D-02, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.343607D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.257915 1 C s 45 1.200119 10 C s - 22 -0.672525 4 H s 52 -0.675194 12 H s - 24 -0.659066 5 H s 30 0.647492 6 C s - 50 -0.635553 11 H s 20 -0.615207 3 H s - 39 -0.605785 9 H s 37 -0.558812 8 H s + 13 0.227331 2 C py 43 -0.220527 10 C py + 3 -0.204765 1 C px 47 -0.172387 10 C py + 12 0.157933 2 C px 7 -0.156895 1 C px + 17 0.156854 2 C py 35 0.153422 7 H s + 37 -0.153566 8 H s 4 -0.149960 1 C py - Vector 19 Occ=0.000000D+00 E= 1.579589D-01 - MO Center= -1.6D-01, 4.2D-01, -7.7D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.416877D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.877414 12 H s 46 0.827272 10 C px - 22 0.692175 4 H s 50 0.694906 11 H s - 24 -0.690683 5 H s 37 -0.617318 8 H s - 39 0.616471 9 H s 20 0.524751 3 H s - 8 -0.518386 1 C py 7 0.496063 1 C px + 33 0.323403 6 C pz 29 0.298436 6 C pz + 18 0.265611 2 C pz 14 0.262668 2 C pz + 32 0.187798 6 C py 28 0.173651 6 C py + 13 0.155849 2 C py 17 0.155916 2 C py + 20 0.125746 3 H s 39 0.126193 9 H s - Vector 20 Occ=0.000000D+00 E= 1.674697D-01 - MO Center= 4.1D-01, -5.6D-01, 2.7D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.563566D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.067692 7 H s 37 -0.846153 8 H s - 32 0.750389 6 C py 24 0.679722 5 H s - 8 0.641778 1 C py 6 0.475672 1 C s - 45 -0.459845 10 C s 22 -0.430967 4 H s - 50 0.402100 11 H s 52 -0.381671 12 H s + 33 -0.546336 6 C pz 18 0.523292 2 C pz + 14 0.318619 2 C pz 32 -0.318258 6 C py + 17 0.311249 2 C py 29 -0.292788 6 C pz + 39 0.268627 9 H s 20 0.266343 3 H s + 22 -0.255456 4 H s 50 -0.251213 11 H s - Vector 21 Occ=0.000000D+00 E= 1.836478D-01 - MO Center= -7.8D-01, 1.8D-01, -2.3D-01, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.199613D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.751490 1 C s 45 -1.534761 10 C s - 24 -0.904457 5 H s 20 -0.852557 3 H s - 39 0.803606 9 H s 50 0.738018 11 H s - 22 -0.665660 4 H s 52 0.654836 12 H s - 47 -0.293608 10 C py 37 0.277485 8 H s + 6 1.240874 1 C s 45 1.234034 10 C s + 52 -0.695788 12 H s 24 -0.688132 5 H s + 30 0.661261 6 C s 22 -0.628109 4 H s + 20 -0.624354 3 H s 50 -0.624754 11 H s + 39 -0.618704 9 H s 37 -0.532098 8 H s - Vector 22 Occ=0.000000D+00 E= 1.874533D-01 - MO Center= 2.9D-01, 1.2D-02, -2.0D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.580349D-01 + MO Center= -2.1D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.262493 6 C s 39 0.871618 9 H s - 45 -0.850720 10 C s 37 -0.817716 8 H s - 35 -0.765434 7 H s 22 -0.600212 4 H s - 48 0.588232 10 C pz 52 0.590800 12 H s - 20 0.546826 3 H s 24 0.479885 5 H s + 52 0.806696 12 H s 46 -0.798166 10 C px + 24 0.761635 5 H s 50 -0.672219 11 H s + 39 -0.666319 9 H s 22 -0.657290 4 H s + 20 -0.630457 3 H s 8 0.523368 1 C py + 37 0.499754 8 H s 7 -0.445125 1 C px - Vector 23 Occ=0.000000D+00 E= 2.007137D-01 - MO Center= -3.4D-01, -2.6D-01, 1.4D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.660756D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.225686 6 C s 9 -0.922702 1 C pz - 20 -0.906490 3 H s 22 0.872930 4 H s - 35 -0.777103 7 H s 37 -0.606228 8 H s - 45 -0.602936 10 C s 50 0.558722 11 H s - 48 -0.512387 10 C pz 52 0.475690 12 H s + 35 0.987200 7 H s 37 -0.926019 8 H s + 32 0.651670 6 C py 24 0.549276 5 H s + 6 0.545869 1 C s 45 -0.545260 10 C s + 8 0.514228 1 C py 52 -0.468014 12 H s + 31 0.418314 6 C px 46 0.407339 10 C px - Vector 24 Occ=0.000000D+00 E= 2.059818D-01 - MO Center= -7.7D-01, 7.6D-01, -3.9D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.831645D-01 + MO Center= -5.8D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.120481 11 H s 39 1.067670 9 H s - 48 0.963649 10 C pz 20 -0.885599 3 H s - 22 0.765806 4 H s 9 -0.750880 1 C pz - 47 0.424065 10 C py 45 0.331738 10 C s - 30 -0.317347 6 C s 52 -0.316120 12 H s + 6 1.655576 1 C s 45 -1.619902 10 C s + 24 -0.839605 5 H s 52 0.794346 12 H s + 39 0.768676 9 H s 20 -0.760688 3 H s + 22 -0.749504 4 H s 50 0.740280 11 H s + 7 -0.310028 1 C px 47 -0.307355 10 C py - Vector 25 Occ=0.000000D+00 E= 2.344599D-01 - MO Center= 1.6D-01, 5.2D-02, 1.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.941751D-01 + MO Center= 1.0D+00, -6.0D-01, 4.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.047012 12 H s 24 1.003899 5 H s - 46 0.869360 10 C px 35 -0.758836 7 H s - 8 0.753163 1 C py 37 0.713325 8 H s - 22 -0.639361 4 H s 50 0.576663 11 H s - 45 0.512812 10 C s 32 -0.508375 6 C py + 30 1.785490 6 C s 35 -1.066074 7 H s + 37 -1.047035 8 H s 45 -0.833360 10 C s + 6 -0.746747 1 C s 52 0.701188 12 H s + 24 0.689746 5 H s 39 0.374608 9 H s + 16 -0.334613 2 C px 18 -0.306008 2 C pz - Vector 26 Occ=0.000000D+00 E= 2.518616D-01 - MO Center= -3.4D-01, 1.1D-01, -7.4D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.977293D-01 + MO Center= -7.5D-01, 2.4D-01, -2.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.828997 2 C s 6 -1.115671 1 C s - 45 -1.031606 10 C s 7 -0.996913 1 C px - 47 0.995066 10 C py 30 -0.734550 6 C s - 16 -0.631726 2 C px 8 -0.517399 1 C py - 46 0.346466 10 C px 52 -0.313489 12 H s + 22 -0.940130 4 H s 20 0.919681 3 H s + 50 -0.911573 11 H s 9 0.856825 1 C pz + 39 0.853504 9 H s 48 0.791034 10 C pz + 30 -0.479296 6 C s 47 0.472693 10 C py + 8 0.446998 1 C py 18 -0.419615 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.448842D-01 - MO Center= 2.3D-01, -2.1D-02, 4.0D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.038941D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.907050 2 C py 32 -1.280935 6 C py - 7 1.273344 1 C px 47 1.246439 10 C py - 16 1.225983 2 C px 37 1.146823 8 H s - 45 -1.144195 10 C s 6 1.078638 1 C s - 35 -1.074659 7 H s 31 -0.655460 6 C px + 50 1.014610 11 H s 39 -1.005982 9 H s + 20 0.980064 3 H s 22 -0.967755 4 H s + 48 -0.804403 10 C pz 9 0.784685 1 C pz + 47 -0.500074 10 C py 8 0.462168 1 C py + 44 -0.207808 10 C pz 5 0.204248 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.302023D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354244D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.895378 6 C s 16 2.693369 2 C px - 31 2.481534 6 C px 15 2.301774 2 C s - 17 -1.382774 2 C py 32 -1.319353 6 C py - 8 0.919021 1 C py 46 -0.792812 10 C px - 52 0.626277 12 H s 18 0.614266 2 C pz + 52 -1.065572 12 H s 24 1.039895 5 H s + 46 0.878564 10 C px 37 0.758226 8 H s + 35 -0.731533 7 H s 8 0.588745 1 C py + 7 -0.537273 1 C px 22 -0.516276 4 H s + 50 0.497630 11 H s 32 -0.486665 6 C py - Vector 29 Occ=0.000000D+00 E= 6.506156D-01 - MO Center= -4.6D-01, 2.1D-01, -8.7D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.488339D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.612349 1 C py 46 -0.568173 10 C px - 4 -0.482098 1 C py 42 0.439575 10 C px - 23 0.372905 5 H s 51 0.348077 12 H s - 27 -0.341915 6 C px 47 -0.336912 10 C py - 43 0.272826 10 C py 15 -0.262977 2 C s + 15 2.842621 2 C s 6 -1.101612 1 C s + 45 -1.069107 10 C s 47 0.933422 10 C py + 7 -0.904598 1 C px 30 -0.694112 6 C s + 8 -0.603318 1 C py 16 -0.593610 2 C px + 48 -0.517948 10 C pz 18 -0.301572 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448247D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.808160 2 C py 7 1.302395 1 C px + 16 1.266605 2 C px 32 -1.143990 6 C py + 6 1.122488 1 C s 45 -1.118960 10 C s + 37 1.110428 8 H s 47 1.111580 10 C py + 35 -1.099176 7 H s 18 -0.800477 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363268D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853628 6 C s 16 -2.543477 2 C px + 31 -2.379283 6 C px 15 -2.333984 2 C s + 18 -1.246866 2 C pz 17 1.203451 2 C py + 33 -1.161751 6 C pz 32 1.143955 6 C py + 8 -0.838126 1 C py 46 0.811846 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486635D-01 + MO Center= -3.8D-01, 9.0D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629551 10 C px 8 0.580080 1 C py + 42 0.471936 10 C px 4 -0.453565 1 C py + 23 0.364088 5 H s 9 -0.361491 1 C pz + 51 0.359668 12 H s 27 -0.293285 6 C px + 5 0.269457 1 C pz 15 -0.264879 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923481D-01 + MO Center= -5.6D-02, -1.6D-01, 2.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.913385 1 C px 47 0.622465 10 C py + 32 -0.607407 6 C py 3 -0.579338 1 C px + 48 -0.437659 10 C pz 31 -0.423001 6 C px + 43 -0.411993 10 C py 46 -0.399205 10 C px + 17 0.363465 2 C py 16 0.326489 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.019026D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.550644 6 C pz 9 0.517972 1 C pz + 33 0.483907 6 C pz 14 -0.468520 2 C pz + 48 0.460018 10 C pz 47 0.371460 10 C py + 28 -0.292129 6 C py 13 -0.288859 2 C py + 32 0.285188 6 C py 5 -0.267186 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.101756D-01 + MO Center= -6.4D-02, 6.9D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.878248 2 C px 47 -0.854569 10 C py + 7 0.737617 1 C px 15 -0.722322 2 C s + 8 0.583513 1 C py 43 0.553592 10 C py + 3 -0.545969 1 C px 48 0.530896 10 C pz + 30 -0.515008 6 C s 18 0.463594 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680632D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883967 1 C pz 48 -0.882869 10 C pz + 8 0.530154 1 C py 44 0.518512 10 C pz + 5 -0.515833 1 C pz 47 -0.516857 10 C py + 19 0.325441 3 H s 38 -0.325505 9 H s + 21 -0.319419 4 H s 4 -0.311742 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.129096D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833105 6 C pz 29 -0.724554 6 C pz + 32 0.496353 6 C py 18 -0.476429 2 C pz + 28 -0.432579 6 C py 14 0.412142 2 C pz + 17 -0.312409 2 C py 13 0.251779 2 C py + 38 -0.246825 9 H s 19 -0.243270 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.422030D-01 + MO Center= -2.2D-02, -9.6D-02, 4.0D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043201 2 C py 47 0.807003 10 C py + 7 0.713846 1 C px 16 0.681169 2 C px + 13 -0.626586 2 C py 8 0.501675 1 C py + 18 -0.460336 2 C pz 48 -0.462634 10 C pz + 23 0.396488 5 H s 51 -0.386480 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.489413D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670674 8 H s 31 0.665124 6 C px + 34 -0.614493 7 H s 30 0.522421 6 C s + 27 -0.473473 6 C px 12 -0.442438 2 C px + 7 0.433923 1 C px 33 0.321230 6 C pz + 46 0.321701 10 C px 32 -0.289780 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008836D-01 + MO Center= -1.1D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.778898 2 C px 30 -1.461239 6 C s + 46 -1.141091 10 C px 18 1.029888 2 C pz + 6 0.803575 1 C s 8 0.790451 1 C py + 45 0.790285 10 C s 17 -0.762631 2 C py + 9 -0.734856 1 C pz 24 0.603038 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.301989D-01 + MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.210035 10 C pz 9 1.171573 1 C pz + 18 -1.151985 2 C pz 8 0.825337 1 C py + 17 -0.807106 2 C py 47 0.745045 10 C py + 50 -0.585614 11 H s 22 -0.582394 4 H s + 14 0.543294 2 C pz 39 0.514865 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.721673D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.963804 2 C px 30 -0.770434 6 C s + 46 -0.504715 10 C px 18 0.496476 2 C pz + 38 0.493893 9 H s 19 0.491313 3 H s + 21 0.488669 4 H s 49 0.489367 11 H s + 17 -0.464614 2 C py 8 0.455720 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939493D-01 + MO Center= 1.1D-01, -1.3D-01, 3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324895 10 C px 17 -1.054327 2 C py + 8 0.933460 1 C py 24 0.772696 5 H s + 52 -0.774603 12 H s 16 -0.746741 2 C px + 9 -0.711269 1 C pz 6 -0.706392 1 C s + 35 0.698589 7 H s 37 -0.697495 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043771D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.677856 2 C pz 20 0.677572 3 H s + 50 -0.645241 11 H s 39 0.638959 9 H s + 22 -0.623110 4 H s 19 -0.574939 3 H s + 38 -0.565968 9 H s 21 0.559534 4 H s + 49 0.558157 11 H s 14 -0.382693 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053068D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.454565 6 C py 35 1.315234 7 H s + 37 -1.303811 8 H s 31 0.978255 6 C px + 46 -0.762246 10 C px 28 -0.724016 6 C py + 33 -0.625809 6 C pz 8 -0.551543 1 C py + 24 -0.502552 5 H s 52 0.493027 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077176D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977358 3 H s 39 -0.980047 9 H s + 50 0.946632 11 H s 22 -0.938954 4 H s + 38 0.603033 9 H s 19 -0.594425 3 H s + 9 0.591220 1 C pz 48 -0.579400 10 C pz + 49 -0.572103 11 H s 21 0.567966 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086049D+00 + MO Center= -9.3D-02, -8.5D-02, 3.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.781066 5 H s 51 -0.754485 12 H s + 24 -0.593757 5 H s 32 -0.574288 6 C py + 52 0.561633 12 H s 17 -0.514135 2 C py + 46 0.441174 10 C px 31 -0.414574 6 C px + 16 -0.385494 2 C px 7 -0.375423 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110154D+00 + MO Center= 3.2D-01, -2.1D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.941227 5 H s 52 0.941883 12 H s + 51 -0.772616 12 H s 23 -0.753002 5 H s + 31 0.656427 6 C px 37 -0.636237 8 H s + 35 -0.612462 7 H s 27 -0.409004 6 C px + 30 0.398963 6 C s 6 -0.327811 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144313D+00 + MO Center= -6.7D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.838319 12 H s 8 0.804756 1 C py + 24 0.797541 5 H s 47 0.740600 10 C py + 46 0.627892 10 C px 45 0.558564 10 C s + 6 -0.542843 1 C s 19 -0.485611 3 H s + 21 -0.486015 4 H s 49 0.485980 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167289D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736180 2 C px 30 -1.654407 6 C s + 31 1.394336 6 C px 18 1.352387 2 C pz + 17 -1.321473 2 C py 35 -0.729259 7 H s + 37 -0.728679 8 H s 15 0.718864 2 C s + 6 0.675549 1 C s 33 0.677887 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423279D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283759 6 C s 26 -1.248615 6 C s + 11 -0.930647 2 C s 15 0.904407 2 C s + 16 -0.784935 2 C px 37 -0.611510 8 H s + 35 -0.604396 7 H s 2 -0.541303 1 C s + 41 -0.542597 10 C s 45 0.519378 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514853D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.100130 2 C py 16 2.178094 2 C px + 32 -2.180563 6 C py 31 -1.479230 6 C px + 45 -1.396055 10 C s 6 1.363559 1 C s + 18 -1.364317 2 C pz 33 0.968937 6 C pz + 7 0.866652 1 C px 35 -0.745199 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742878D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.740750 6 C s 6 -1.916138 1 C s + 45 -1.876789 10 C s 15 -1.809780 2 C s + 16 -1.675108 2 C px 26 -1.314174 6 C s + 31 -0.952139 6 C px 41 0.946563 10 C s + 2 0.934034 1 C s 18 -0.785463 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912464D+00 + MO Center= 3.7D-02, -9.3D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932824 2 C s 45 -2.711019 10 C s + 6 -2.668562 1 C s 30 -2.171678 6 C s + 11 -1.621055 2 C s 41 0.966019 10 C s + 2 0.952771 1 C s 7 -0.608899 1 C px + 31 0.574392 6 C px 52 0.499375 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033117D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.074147 1 C s 45 -4.030509 10 C s + 17 2.239193 2 C py 16 1.591583 2 C px + 2 -1.497761 1 C s 41 1.483140 10 C s + 18 -0.985575 2 C pz 32 -0.867139 6 C py + 7 0.756600 1 C px 47 0.722337 10 C py center of mass -------------- - x = 0.01724028 y = 0.01030418 z = 0.04821695 + x = 0.16594454 y = -0.23976883 z = 0.07984059 moments of inertia (a.u.) ------------------ - 207.365814640328 -12.916326888316 -11.084122904727 - -12.916326888316 225.087708039123 53.925684314653 - -11.084122904727 53.925684314653 371.856356913884 + 216.727603569684 -23.023162664264 -23.947901542775 + -23.023162664264 251.031104867840 79.268102876069 + -23.947901542775 79.268102876069 341.204059080861 Multipole analysis of the density --------------------------------- @@ -122385,19 +209745,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172308 0.243555 0.243555 -0.659417 - 1 0 1 0 0.060604 -0.428506 -0.428506 0.917615 - 1 0 0 1 -0.117415 -0.489516 -0.489516 0.861618 + 1 1 0 0 -0.161229 -2.147942 -2.147942 4.134656 + 1 0 1 0 0.073078 3.591403 3.591403 -7.109727 + 1 0 0 1 -0.088848 -1.005722 -1.005722 1.922596 - 2 2 0 0 -19.012886 -72.606400 -72.606400 126.199914 - 2 1 1 0 0.183311 -4.461429 -4.461429 9.106168 - 2 1 0 1 -0.027144 -3.205501 -3.205501 6.383859 - 2 0 2 0 -19.121837 -67.633117 -67.633117 116.144397 - 2 0 1 1 -0.454204 16.720519 16.720519 -33.895243 - 2 0 0 2 -20.777230 -21.915383 -21.915383 23.053536 + 2 2 0 0 -19.113580 -70.784112 -70.784112 122.454643 + 2 1 1 0 0.300714 -7.074530 -7.074530 14.449775 + 2 1 0 1 0.198706 -7.251840 -7.251840 14.702386 + 2 0 2 0 -19.415849 -61.145867 -61.145867 102.875886 + 2 0 1 1 -0.805003 24.840451 24.840451 -50.485905 + 2 0 0 2 -20.376965 -32.176369 -32.176369 43.975774 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -122418,195 +209839,221 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 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energy= -156.36165610534186 -C -1.295572 -0.675376 0.163475 -C -0.019619 0.146442 0.169330 -H -1.477313 -1.099017 -0.840971 -H -2.148513 -0.051391 0.428313 -H -1.227007 -1.531640 0.847241 -C 1.218312 -0.671590 -0.064798 -H 1.255120 -1.591710 0.531200 -H 2.148067 -0.112622 0.076603 -H 1.058971 -0.842321 -1.133586 -C 0.055138 1.466480 0.014969 -H -0.819916 2.101518 0.022561 -H 1.031803 1.915877 -0.166249 +energy= -156.371281 +C -1.195077 -0.820933 0.194890 +C 0.162758 -0.151579 0.141353 +H -1.522432 -1.097189 -0.818909 +H -1.954208 -0.139890 0.599934 +H -1.164426 -1.726165 0.804726 +C 1.280653 -0.695434 0.617142 +H 1.280946 -1.642367 1.141271 +H 2.234489 -0.194304 0.482981 +H 0.001943 0.824785 -1.688244 +C 0.198478 1.128526 -0.653331 +H -0.561334 1.842476 -0.309541 +H 1.176585 1.615725 -0.609517 12 - energy= -156.32439316711020 -C -1.291856 -0.682427 0.163576 -C -0.025128 0.157627 0.207494 -H -1.530971 -1.027946 -0.860698 -H -2.117719 -0.070434 0.516846 -H -1.197308 -1.587672 0.777592 -C 1.221734 -0.644980 -0.028965 -H 1.244286 -1.618820 0.501609 -H 2.156088 -0.107330 0.160721 -H 0.875218 -0.446351 -1.088142 -C 0.048579 1.469257 -0.023501 -H -0.823768 2.095827 0.019811 -H 1.032151 1.917052 -0.181515 +energy= -156.372301 +C -1.194247 -0.821143 0.195663 +C 0.164477 -0.154141 0.134823 +H -1.515050 -1.088409 -0.820987 +H -1.952843 -0.139465 0.601688 +H -1.171082 -1.729928 0.802062 +C 1.279164 -0.696973 0.625165 +H 1.288235 -1.651238 1.140597 +H 2.236297 -0.201493 0.495165 +H -0.008012 0.877054 -1.708842 +C 0.197307 1.132206 -0.661625 +H -0.565003 1.844093 -0.320820 +H 1.175120 1.618241 -0.608093 12 - energy= -156.23180261479638 -C -1.290954 -0.687544 0.159581 -C 0.010403 0.114954 0.150372 -H -1.579705 -1.013437 -0.852225 -H -2.085177 -0.051587 0.548469 -H -1.199636 -1.588629 0.775981 -C 1.252729 -0.672704 0.065424 -H 1.266358 -1.656379 0.564151 -H 2.176963 -0.106674 0.155612 -H 0.593533 -0.073836 -1.078092 -C 0.049209 1.459434 -0.110879 -H -0.826704 2.060822 0.020477 -H 1.026959 1.933767 -0.175912 +energy= -156.372658 +C -1.193839 -0.822087 0.194757 +C 0.165616 -0.157187 0.123895 +H -1.521421 -1.078483 -0.821722 +H -1.946475 -0.140357 0.612505 +H -1.170155 -1.735829 0.794650 +C 1.278116 -0.696412 0.626602 +H 1.289780 -1.652127 1.142458 +H 2.237083 -0.202988 0.501570 +H -0.036947 0.913263 -1.722584 +C 0.193710 1.134059 -0.671825 +H -0.557958 1.848849 -0.313993 +H 1.176401 1.610664 -0.626755 12 - energy= -156.22964443782814 -C -1.285098 -0.697680 0.160929 -C 0.073204 0.005234 0.163450 -H -1.584551 -1.004996 -0.853181 -H -2.073793 -0.042756 0.546772 -H -1.213260 -1.593148 0.777179 -C 1.260571 -0.681991 0.212843 -H 1.292883 -1.682814 0.593544 -H 2.179766 -0.104148 0.133900 -H 0.382161 0.297137 -1.132658 -C 0.071070 1.418310 -0.247780 -H -0.815843 2.019416 0.003885 -H 1.020475 1.939115 -0.154699 +energy= -156.372856 +C -1.192217 -0.824279 0.193030 +C 0.167454 -0.160467 0.115283 +H -1.533138 -1.070724 -0.821351 +H -1.937333 -0.144207 0.626852 +H -1.163511 -1.743142 0.785027 +C 1.277853 -0.696165 0.626852 +H 1.285331 -1.649025 1.148561 +H 2.237783 -0.202669 0.509012 +H -0.065188 0.930190 -1.723670 +C 0.192592 1.134267 -0.675594 +H -0.542881 1.853576 -0.293544 +H 1.181341 1.599407 -0.647142 12 - energy= -156.32262911721182 -C -1.281252 -0.699853 0.166032 -C 0.085020 -0.034418 0.235329 -H -1.570555 -0.958988 -0.870485 -H -2.072054 -0.041217 0.548065 -H -1.241820 -1.618010 0.746483 -C 1.257767 -0.667855 0.300698 -H 1.323672 -1.697983 0.602079 -H 2.171166 -0.094940 0.125716 -H 0.217310 0.714601 -1.261431 -C 0.092601 1.355803 -0.331513 -H -0.785286 1.969018 -0.043008 -H 1.010233 1.923515 -0.147075 +energy= -156.373014 +C -1.190169 -0.826517 0.191241 +C 0.169538 -0.163219 0.107542 +H -1.545235 -1.064124 -0.820367 +H -1.927861 -0.148931 0.641385 +H -1.155584 -1.750160 0.775513 +C 1.277460 -0.695916 0.627374 +H 1.278343 -1.644859 1.156023 +H 2.238480 -0.202667 0.517691 +H -0.089454 0.942779 -1.721914 +C 0.192795 1.134585 -0.677827 +H -0.526641 1.857781 -0.272697 +H 1.186780 1.589276 -0.665965 12 - energy= -156.36140447151956 -C -1.277933 -0.705033 0.165305 -C 0.084979 -0.032708 0.193978 -H -1.603805 -0.876435 -0.877444 -H -2.050601 -0.074363 0.625476 -H -1.235033 -1.670565 0.669405 -C 1.255283 -0.651880 0.336996 -H 1.329985 -1.697117 0.605841 -H 2.170513 -0.092662 0.137444 -H -0.008133 1.054157 -1.430767 -C 0.078496 1.355852 -0.381387 -H -0.755412 1.971794 -0.023060 -H 1.017637 1.899510 -0.235266 +energy= -156.373135 +C -1.187872 -0.829341 0.189423 +C 0.171660 -0.165859 0.099648 +H -1.557368 -1.058655 -0.818935 +H -1.918323 -0.155127 0.656190 +H -1.146876 -1.757680 0.765945 +C 1.276761 -0.695689 0.628094 +H 1.269778 -1.640518 1.163643 +H 2.239183 -0.203362 0.527297 +H -0.111778 0.955247 -1.719984 +C 0.193358 1.134971 -0.680222 +H -0.510948 1.861021 -0.253631 +H 1.191797 1.580310 -0.684012 12 - energy= -156.37103301606621 -C -1.262693 -0.720044 0.149988 -C 0.092809 -0.036211 0.107663 -H -1.670523 -0.810264 -0.869910 -H -1.988403 -0.131336 0.727686 -H -1.187908 -1.722885 0.577518 -C 1.254629 -0.647358 0.339952 -H 1.311928 -1.688332 0.639489 -H 2.188270 -0.109401 0.186593 -H -0.220601 1.271829 -1.489654 -C 0.060247 1.372757 -0.434504 -H -0.686247 1.992712 0.075292 -H 1.034582 1.868391 -0.369662 +energy= -156.373214 +C -1.185764 -0.832157 0.187545 +C 0.173379 -0.167487 0.091645 +H -1.569539 -1.054265 -0.817121 +H -1.909415 -0.162179 0.670817 +H -1.137696 -1.764876 0.756714 +C 1.274928 -0.694205 0.630325 +H 1.258220 -1.634510 1.173143 +H 2.239212 -0.203694 0.539636 +H -0.132002 0.967641 -1.719156 +C 0.194030 1.135903 -0.683869 +H -0.496454 1.864182 -0.238351 +H 1.196207 1.573079 -0.702161 12 - energy= -156.37318706516635 -C -1.243162 -0.741046 0.129202 -C 0.103882 -0.041990 0.021709 -H -1.744537 -0.764197 -0.850658 -H -1.902981 -0.197267 0.822613 -H -1.133470 -1.770882 0.487565 -C 1.252389 -0.644960 0.342810 -H 1.276601 -1.672745 0.698321 -H 2.209763 -0.132513 0.261731 -H -0.401488 1.431839 -1.480581 -C 0.050010 1.392581 -0.477357 -H -0.574854 2.007810 0.188115 -H 1.051000 1.838961 -0.526409 +energy= -156.373242 +C -1.183899 -0.834919 0.185815 +C 0.175167 -0.168368 0.083646 +H -1.582181 -1.050120 -0.815213 +H -1.900812 -0.169417 0.685943 +H -1.127794 -1.772186 0.747651 +C 1.272938 -0.692498 0.633088 +H 1.244520 -1.628545 1.182902 +H 2.239581 -0.204405 0.552860 +H -0.150214 0.978976 -1.719460 +C 0.195195 1.137546 -0.688628 +H -0.483048 1.867591 -0.226070 +H 1.200825 1.567373 -0.720233 - neb: imax,Gmax= 98 7.7892122018967253E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+01 @@ -122614,17 +210061,20 @@ H 1.051000 1.838961 -0.526409 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 6 -156.324113 -156.231803 -156.373243 -156.229644 0.77892 0.00469 0.00165 0.05436 12722.1 - +@neb 6 -156.371770 -156.372658 -156.373242 -156.365987 0.00731 0.00087 0.00000 0.00000 137.9 + ok ok - neb: iteration # 7 7 + it,converged= 6 F + neb: iteration # 7 neb: using fixed point - neb: ||,= 5.4806380192031726E-002 8.0991404452854548E-002 - neb: running internal beads + neb: ||,= 1.6540383568722338E-003 2.7358428860045994E-004 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -122634,6 +210084,16 @@ H 1.051000 1.838961 -0.526409 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -122650,9 +210110,9 @@ H 1.051000 1.838961 -0.526409 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -122681,7 +210141,7 @@ H 1.051000 1.838961 -0.526409 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -122693,315 +210153,569 @@ H 1.051000 1.838961 -0.526409 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 865.3 - Time prior to 1st pass: 865.3 + Time after variat. SCF: 138.3 + Time prior to 1st pass: 138.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.917D+05 #integrals = 8.765D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3709782408 -2.76D+02 6.84D-05 1.22D-05 866.0 - d= 0,ls=0.0,diis 2 -156.3709812090 -2.97D-06 1.32D-05 1.48D-07 866.3 - d= 0,ls=0.0,diis 3 -156.3709812287 -1.97D-08 6.27D-06 1.33D-07 866.6 - d= 0,ls=0.0,diis 4 -156.3709812455 -1.68D-08 1.55D-06 7.80D-09 866.9 - d= 0,ls=0.0,diis 5 -156.3709812464 -9.29D-10 4.35D-07 1.11D-09 867.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3709812466 -1.46D-10 5.70D-08 6.53D-12 867.4 - d= 0,ls=0.0,diis 7 -156.3709812466 -1.08D-12 3.64D-08 1.13D-12 867.7 + d= 0,ls=0.0,diis 1 -156.3693184144 -2.76D+02 2.17D-06 1.01D-08 138.3 + d= 0,ls=0.0,diis 2 -156.3693184163 -1.84D-09 4.73D-07 2.73D-10 138.4 - Total DFT energy = -156.370981246578 - One electron energy = -445.333246273274 - Coulomb energy = 193.938592871478 - Exchange-Corr. energy = -24.599195946606 - Nuclear repulsion energy = 119.622868101825 + Total DFT energy = -156.369318416260 + One electron energy = -445.816836796033 + Coulomb energy = 194.184600079578 + Exchange-Corr. energy = -24.604306278999 + Nuclear repulsion energy = 119.867224579195 - Numeric. integr. density = 31.999981866493 + Numeric. integr. density = 31.999990896798 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010045D+01 - MO Center= 5.8D-02, 1.5D+00, 1.9D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012692D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985095 10 C s + 10 0.985370 2 C s 11 0.110221 2 C s + 15 -0.096245 2 C s 30 0.033627 6 C s + 1 -0.027055 1 C s - Vector 5 Occ=2.000000D+00 E=-8.051986D-01 - MO Center= 2.5D-02, 4.9D-02, 2.3D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011371D+01 + MO Center= -1.2D+00, -8.0D-01, 1.9D-01, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333142 2 C s 30 0.244622 6 C s - 6 0.234190 1 C s 45 0.195323 10 C s - 11 0.171027 2 C s 10 -0.162082 2 C s + 1 0.981913 1 C s 2 0.112312 1 C s + 6 -0.095241 1 C s 40 -0.090364 10 C s - Vector 6 Occ=2.000000D+00 E=-6.907887D-01 - MO Center= -2.9D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011077D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.506096 1 C s 30 -0.408952 6 C s - 1 -0.165933 1 C s 2 0.157006 1 C s + 40 0.981882 10 C s 41 0.112007 10 C s + 45 -0.093630 10 C s 1 0.089037 1 C s - Vector 7 Occ=2.000000D+00 E=-6.788749D-01 - MO Center= 2.3D-01, 3.7D-01, -4.8D-03, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.009880D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.414655 10 C s 30 -0.357580 6 C s - 6 -0.213538 1 C s 13 0.196593 2 C py - 41 0.171693 10 C s 40 -0.163170 10 C s + 25 0.985163 6 C s 26 0.106598 6 C s + 30 -0.081688 6 C s 15 0.025684 2 C s - Vector 8 Occ=2.000000D+00 E=-5.191266D-01 - MO Center= 1.9D-02, 4.5D-01, 1.8D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.068893D-01 + MO Center= 1.3D-01, -1.1D-01, 5.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468777 2 C s 45 -0.283580 10 C s - 43 -0.209129 10 C py 30 -0.190510 6 C s - 6 -0.186667 1 C s + 15 0.332586 2 C s 45 0.247363 10 C s + 6 0.229283 1 C s 30 0.195016 6 C s + 11 0.171181 2 C s 10 -0.162521 2 C s + 26 0.112075 6 C s 40 -0.103531 10 C s + 41 0.102444 10 C s 25 -0.101450 6 C s - Vector 9 Occ=2.000000D+00 E=-4.524120D-01 - MO Center= 1.8D-02, 4.8D-01, 3.6D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.911689D-01 + MO Center= -5.7D-01, -9.3D-02, -1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.270809 10 C px 12 0.205497 2 C px - 28 0.184649 6 C py 46 0.174979 10 C px - 49 -0.160450 11 H s 4 -0.154330 1 C py + 6 0.508952 1 C s 45 -0.408999 10 C s + 1 -0.166316 1 C s 2 0.157176 1 C s + 40 0.133346 10 C s 41 -0.125188 10 C s + 23 0.101108 5 H s 12 -0.100483 2 C px + 13 -0.100581 2 C py 19 0.093876 3 H s - Vector 10 Occ=2.000000D+00 E=-4.439117D-01 - MO Center= -4.0D-02, 1.3D-01, 5.5D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786575D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.226835 2 C py 43 -0.210302 10 C py - 27 0.206988 6 C px 3 -0.183044 1 C px - 21 0.155576 4 H s 17 0.151996 2 C py + 30 0.414862 6 C s 45 -0.352711 10 C s + 6 -0.213864 1 C s 26 0.172730 6 C s + 25 -0.164253 6 C s 12 0.152121 2 C px + 40 0.114929 10 C s 41 -0.110002 10 C s + 13 -0.097311 2 C py 34 0.097734 7 H s - Vector 11 Occ=2.000000D+00 E=-4.323453D-01 - MO Center= 6.0D-02, -7.6D-01, -5.6D-02, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.181259D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.261175 6 C pz 5 0.235205 1 C pz - 33 0.190969 6 C pz 9 0.172065 1 C pz - 38 -0.159395 9 H s 14 0.157987 2 C pz + 15 0.470366 2 C s 30 -0.279204 6 C s + 45 -0.198756 10 C s 6 -0.186409 1 C s + 27 -0.179344 6 C px 3 0.146669 1 C px + 43 -0.143190 10 C py 11 0.137718 2 C s + 10 -0.134250 2 C s 36 -0.125779 8 H s - Vector 12 Occ=2.000000D+00 E=-3.850698D-01 - MO Center= -1.9D-01, -9.4D-01, -8.9D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.517832D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.293509 1 C pz 29 -0.260794 6 C pz - 9 0.234806 1 C pz 33 -0.208910 6 C pz - 19 -0.185537 3 H s 20 -0.170940 3 H s - 38 0.164768 9 H s + 28 0.225193 6 C py 3 -0.165267 1 C px + 34 -0.158614 7 H s 32 0.141941 6 C py + 13 0.137738 2 C py 12 0.135183 2 C px + 36 0.133992 8 H s 35 -0.127134 7 H s + 43 -0.122604 10 C py 42 0.120899 10 C px - Vector 13 Occ=2.000000D+00 E=-3.703631D-01 - MO Center= -4.4D-01, -2.3D-02, 1.3D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.442643D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.262115 1 C py 8 0.207170 1 C py - 42 0.197167 10 C px 21 0.190584 4 H s - 22 0.178979 4 H s + 27 0.192597 6 C px 4 0.186742 1 C py + 42 -0.179008 10 C px 12 -0.177095 2 C px + 23 -0.150093 5 H s 51 -0.149797 12 H s + 30 0.138555 6 C s 43 -0.137449 10 C py + 8 0.132841 1 C py 46 -0.131590 10 C px - Vector 14 Occ=2.000000D+00 E=-3.640870D-01 - MO Center= 5.0D-01, -2.2D-01, 2.7D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.361781D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.272734 6 C py 13 0.262158 2 C py - 43 -0.236940 10 C py 32 -0.220355 6 C py - 17 0.165010 2 C py 36 -0.160590 8 H s - 4 -0.157313 1 C py 37 -0.155567 8 H s + 44 0.234441 10 C pz 38 -0.169493 9 H s + 48 0.168657 10 C pz 5 0.159873 1 C pz + 39 -0.150409 9 H s 4 0.144891 1 C py + 21 0.129107 4 H s 49 0.128450 11 H s + 43 0.125825 10 C py 22 0.117393 4 H s - Vector 15 Occ=2.000000D+00 E=-3.336316D-01 - MO Center= 9.2D-03, 2.5D-01, 2.9D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.878808D-01 + MO Center= -8.5D-01, -1.2D-02, -3.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.294070 2 C px 3 -0.239160 1 C px - 27 -0.230858 6 C px 16 0.203053 2 C px - 7 -0.192903 1 C px 31 -0.182540 6 C px - 42 -0.181053 10 C px 50 0.158202 11 H s - 46 -0.153904 10 C px + 5 0.277919 1 C pz 9 0.222000 1 C pz + 19 -0.192697 3 H s 44 -0.189503 10 C pz + 20 -0.177982 3 H s 21 0.151502 4 H s + 48 -0.151674 10 C pz 38 0.148408 9 H s + 43 -0.148099 10 C py 49 -0.140891 11 H s - Vector 16 Occ=2.000000D+00 E=-2.407986D-01 - MO Center= 2.4D-02, 6.5D-01, 3.1D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.702582D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.375827 10 C pz 44 0.348045 10 C pz - 18 0.313358 2 C pz 14 0.309088 2 C pz + 4 0.209702 1 C py 23 -0.196403 5 H s + 27 -0.194111 6 C px 24 -0.183844 5 H s + 8 0.170604 1 C py 3 -0.166776 1 C px + 42 0.145699 10 C px 5 -0.143183 1 C pz + 36 -0.143130 8 H s 37 -0.142391 8 H s - Vector 17 Occ=0.000000D+00 E= 3.558744D-02 - MO Center= -5.1D-04, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.596979D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635190 10 C pz 18 0.616405 2 C pz - 14 0.373747 2 C pz 44 -0.338896 10 C pz - 20 0.337149 3 H s 39 0.311755 9 H s - 24 -0.201765 5 H s 35 -0.185826 7 H s + 42 0.270614 10 C px 12 -0.231932 2 C px + 46 0.225657 10 C px 51 0.182875 12 H s + 52 0.181794 12 H s 3 0.178092 1 C px + 27 0.157992 6 C px 16 -0.143941 2 C px + 50 -0.143918 11 H s 7 0.137026 1 C px - Vector 18 Occ=0.000000D+00 E= 1.190583D-01 - MO Center= 1.3D-02, -3.6D-01, 6.8D-03, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.333184D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.259959 1 C s 30 1.201272 6 C s - 24 -0.675120 5 H s 37 -0.674729 8 H s - 22 -0.659566 4 H s 45 0.648069 10 C s - 35 -0.636465 7 H s 20 -0.616600 3 H s - 39 -0.606445 9 H s 52 -0.558849 12 H s + 13 0.253914 2 C py 43 -0.216897 10 C py + 17 0.175987 2 C py 3 -0.173236 1 C px + 44 0.170869 10 C pz 35 0.165608 7 H s + 47 -0.166338 10 C py 4 -0.158775 1 C py + 28 -0.153798 6 C py 34 0.149593 7 H s - Vector 19 Occ=0.000000D+00 E= 1.583276D-01 - MO Center= 2.6D-01, -3.4D-01, 5.1D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.407774D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.876719 8 H s 8 -0.727541 1 C py - 32 -0.723440 6 C py 35 -0.702105 7 H s - 22 0.695534 4 H s 24 -0.693914 5 H s - 52 0.616672 12 H s 39 -0.610719 9 H s - 20 -0.528427 3 H s 45 -0.453778 10 C s + 33 0.329069 6 C pz 29 0.302939 6 C pz + 18 0.282302 2 C pz 14 0.273035 2 C pz + 32 0.184800 6 C py 28 0.174068 6 C py + 13 0.136365 2 C py 17 0.135657 2 C py + 39 0.133061 9 H s 20 0.127684 3 H s - Vector 20 Occ=0.000000D+00 E= 1.680868D-01 - MO Center= -2.9D-01, 7.1D-01, 8.2D-02, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.754860D-02 + MO Center= 5.1D-01, -3.7D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.071512 11 H s 52 -0.855069 12 H s - 46 0.825444 10 C px 22 0.687212 4 H s - 7 0.639649 1 C px 31 0.479368 6 C px - 6 0.455038 1 C s 30 -0.448206 6 C s - 24 -0.431927 5 H s 35 0.392637 7 H s + 33 -0.551181 6 C pz 18 0.537039 2 C pz + 20 0.340300 3 H s 14 0.326827 2 C pz + 32 -0.320372 6 C py 17 0.297561 2 C py + 29 -0.289882 6 C pz 39 0.291058 9 H s + 22 -0.212363 4 H s 50 -0.200367 11 H s - Vector 21 Occ=0.000000D+00 E= 1.843021D-01 - MO Center= -2.9D-01, -7.7D-01, -7.1D-02, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.181982D-01 + MO Center= -2.3D-01, 6.6D-02, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.773577 1 C s 30 -1.509833 6 C s - 22 -0.919001 4 H s 20 -0.886494 3 H s - 35 0.771034 7 H s 39 0.761215 9 H s - 24 -0.636658 5 H s 37 0.626635 8 H s - 7 -0.332067 1 C px 52 0.305955 12 H s + 6 1.240536 1 C s 45 1.220667 10 C s + 22 -0.666749 4 H s 39 -0.653635 9 H s + 52 -0.645848 12 H s 50 -0.641686 11 H s + 24 -0.637949 5 H s 30 0.639234 6 C s + 20 -0.629564 3 H s 37 -0.534615 8 H s - Vector 22 Occ=0.000000D+00 E= 1.879083D-01 - MO Center= 2.0D-01, 1.5D-01, -2.3D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.554712D-01 + MO Center= -3.4D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.233790 10 C s 30 -0.924011 6 C s - 39 0.914194 9 H s 52 -0.786367 12 H s - 50 -0.765471 11 H s 33 0.674944 6 C pz - 24 -0.655459 5 H s 37 0.616971 8 H s - 9 0.571527 1 C pz 20 0.528634 3 H s + 52 0.862740 12 H s 46 -0.798855 10 C px + 24 0.779289 5 H s 50 -0.678627 11 H s + 39 -0.656130 9 H s 22 -0.595406 4 H s + 37 0.565780 8 H s 8 0.480616 1 C py + 20 -0.475356 3 H s 30 -0.443491 6 C s - Vector 23 Occ=0.000000D+00 E= 2.014039D-01 - MO Center= -4.0D-01, -7.3D-02, 1.2D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.684656D-01 + MO Center= 5.2D-01, -5.5D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.257761 10 C s 9 -0.926721 1 C pz - 20 -0.891221 3 H s 24 0.856523 5 H s - 50 -0.785735 11 H s 52 -0.631838 12 H s - 30 -0.611537 6 C s 35 0.557969 7 H s - 33 -0.534823 6 C pz 22 0.488772 4 H s + 35 1.028974 7 H s 37 -0.910886 8 H s + 24 0.707142 5 H s 32 0.680263 6 C py + 8 0.611108 1 C py 52 -0.470713 12 H s + 22 -0.409335 4 H s 50 0.398764 11 H s + 6 0.387280 1 C s 46 0.386094 10 C px - Vector 24 Occ=0.000000D+00 E= 2.066986D-01 - MO Center= 2.8D-01, -1.1D+00, -1.0D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.833817D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.115230 7 H s 39 1.084000 9 H s - 33 1.050435 6 C pz 20 -0.892316 3 H s - 9 -0.788117 1 C pz 24 0.768229 5 H s - 30 0.321796 6 C s 37 -0.314655 8 H s - 45 -0.289993 10 C s 29 0.269452 6 C pz + 6 1.779270 1 C s 45 -1.543741 10 C s + 20 -0.847083 3 H s 22 -0.843171 4 H s + 39 0.791209 9 H s 24 -0.757245 5 H s + 50 0.709810 11 H s 52 0.698808 12 H s + 7 -0.304087 1 C px 47 -0.233555 10 C py - Vector 25 Occ=0.000000D+00 E= 2.352408D-01 - MO Center= 1.1D-01, 1.5D-01, 1.1D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.902555D-01 + MO Center= 8.9D-02, -8.6D-02, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -1.054121 8 H s 22 1.004482 4 H s - 32 0.929988 6 C py 8 -0.799385 1 C py - 50 -0.757961 11 H s 52 0.722200 12 H s - 24 -0.643409 5 H s 46 -0.632803 10 C px - 35 0.592617 7 H s 30 0.502260 6 C s + 30 1.110810 6 C s 39 0.887288 9 H s + 37 -0.728605 8 H s 20 0.678868 3 H s + 50 -0.669941 11 H s 35 -0.662908 7 H s + 22 -0.646870 4 H s 45 -0.605394 10 C s + 48 0.592338 10 C pz 8 0.520031 1 C py - Vector 26 Occ=0.000000D+00 E= 2.530776D-01 - MO Center= -8.4D-02, -3.4D-01, 4.2D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.997177D-01 + MO Center= 2.1D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.850626 2 C s 6 -1.133168 1 C s - 31 1.052449 6 C px 30 -1.041538 6 C s - 7 -0.977991 1 C px 45 -0.733162 10 C s - 17 -0.698625 2 C py 8 -0.562923 1 C py - 47 0.378801 10 C py 37 -0.299794 8 H s + 30 1.438564 6 C s 35 -0.883265 7 H s + 45 -0.789205 10 C s 37 -0.775715 8 H s + 22 0.728747 4 H s 9 -0.680025 1 C pz + 20 -0.652589 3 H s 52 0.633566 12 H s + 50 0.622346 11 H s 6 -0.529431 1 C s - Vector 27 Occ=0.000000D+00 E= 3.456489D-01 - MO Center= 8.1D-02, 2.2D-01, 8.2D-03, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.076041D-01 + MO Center= -8.2D-01, 3.0D-01, -5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.332407 2 C px 46 -1.473087 10 C px - 30 -1.148277 6 C s 52 1.146869 12 H s - 6 1.092447 1 C s 50 -1.075954 11 H s - 32 -0.983754 6 C py 31 0.954520 6 C px - 8 0.945433 1 C py 7 0.925865 1 C px + 20 1.063507 3 H s 39 -1.027522 9 H s + 50 1.003490 11 H s 22 -0.841773 4 H s + 9 0.835507 1 C pz 48 -0.805881 10 C pz + 47 -0.526460 10 C py 8 0.329152 1 C py + 45 -0.269067 10 C s 52 0.260030 12 H s - Vector 28 Occ=0.000000D+00 E= 4.305044D-01 - MO Center= 4.6D-02, 1.2D+00, 2.3D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354215D-01 + MO Center= 2.1D-01, -1.9D-01, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.096342 2 C py 45 -2.906574 10 C s - 47 2.846830 10 C py 15 2.304126 2 C s - 7 0.883036 1 C px 31 -0.863040 6 C px - 37 0.629168 8 H s 22 0.603270 4 H s - 6 0.503968 1 C s 50 -0.417842 11 H s + 24 1.066391 5 H s 52 -1.011604 12 H s + 35 -0.820491 7 H s 46 0.819005 10 C px + 37 0.689121 8 H s 8 0.679025 1 C py + 22 -0.607758 4 H s 45 0.579659 10 C s + 50 0.569895 11 H s 32 -0.479052 6 C py - Vector 29 Occ=0.000000D+00 E= 6.507155D-01 - MO Center= -6.2D-02, -5.0D-01, 2.9D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.551908D-01 + MO Center= -2.5D-01, -3.7D-02, -9.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.583268 6 C px 8 0.510032 1 C py - 27 -0.464294 6 C px 7 -0.451399 1 C px - 3 0.396873 1 C px 21 -0.372663 4 H s - 43 0.362806 10 C py 36 -0.350130 8 H s - 4 -0.327758 1 C py 32 0.312489 6 C py + 15 2.865959 2 C s 6 -1.107950 1 C s + 45 -1.080378 10 C s 7 -0.998904 1 C px + 47 0.976134 10 C py 30 -0.734914 6 C s + 16 -0.607395 2 C px 8 -0.532761 1 C py + 48 -0.373876 10 C pz 46 0.368658 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.452341D-01 + MO Center= 3.0D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.787105 2 C py 16 1.351946 2 C px + 7 1.274779 1 C px 32 -1.213880 6 C py + 45 -1.212023 10 C s 37 1.152063 8 H s + 47 1.138402 10 C py 6 1.122427 1 C s + 35 -1.096896 7 H s 18 -0.769926 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331761D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922607 6 C s 16 -2.590536 2 C px + 31 -2.433873 6 C px 15 -2.327176 2 C s + 17 1.274781 2 C py 32 1.167968 6 C py + 18 -1.152583 2 C pz 33 -0.984192 6 C pz + 8 -0.852318 1 C py 46 0.816296 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503484D-01 + MO Center= -4.0D-01, 9.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587427 10 C px 8 0.570728 1 C py + 42 0.460527 10 C px 4 -0.452719 1 C py + 9 -0.370333 1 C pz 23 0.365455 5 H s + 51 0.355136 12 H s 47 -0.348172 10 C py + 15 -0.307346 2 C s 27 -0.302037 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898594D-01 + MO Center= -3.7D-01, -5.7D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.072376 1 C px 3 -0.704277 1 C px + 16 0.637757 2 C px 32 -0.560908 6 C py + 46 -0.447285 10 C px 31 -0.410489 6 C px + 6 0.360218 1 C s 48 -0.351142 10 C pz + 27 0.321212 6 C px 15 -0.300225 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.051068D-01 + MO Center= 4.1D-01, -4.9D-02, 4.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.825088 10 C py 29 -0.605082 6 C pz + 9 0.570918 1 C pz 33 0.553202 6 C pz + 43 -0.448583 10 C py 14 -0.386189 2 C pz + 17 0.383773 2 C py 16 -0.318777 2 C px + 49 -0.283094 11 H s 5 -0.274314 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.176392D-01 + MO Center= 1.8D-01, 2.2D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.705335 2 C px 47 -0.699583 10 C py + 48 0.652467 10 C pz 8 0.609813 1 C py + 15 -0.575985 2 C s 43 0.504174 10 C py + 7 0.491019 1 C px 44 -0.481984 10 C pz + 30 -0.434648 6 C s 18 0.414556 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675457D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925555 10 C pz 9 -0.741462 1 C pz + 47 0.608483 10 C py 44 -0.583675 10 C pz + 8 -0.579425 1 C py 5 0.457711 1 C pz + 19 -0.342448 3 H s 38 0.341189 9 H s + 4 0.318917 1 C py 21 0.310384 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.156446D-01 + MO Center= 5.9D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.689793 6 C pz 29 -0.609348 6 C pz + 17 -0.572084 2 C py 32 0.538679 6 C py + 16 0.524248 2 C px 30 -0.500927 6 C s + 28 -0.478480 6 C py 48 -0.456859 10 C pz + 9 -0.322991 1 C pz 14 0.323585 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.426960D-01 + MO Center= 3.9D-01, -6.9D-02, 1.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.818604 2 C px 17 0.755202 2 C py + 13 -0.644100 2 C py 47 0.631723 10 C py + 30 -0.549766 6 C s 8 0.515470 1 C py + 34 0.474625 7 H s 48 -0.453003 10 C pz + 9 -0.396460 1 C pz 51 -0.377320 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522420D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.647339 1 C px 36 -0.644976 8 H s + 12 -0.587988 2 C px 31 0.491034 6 C px + 17 0.471047 2 C py 16 0.462919 2 C px + 30 0.458836 6 C s 34 -0.434939 7 H s + 27 -0.410373 6 C px 46 0.344480 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.819175D-01 + MO Center= -9.8D-02, -3.2D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.544527 2 C pz 9 -1.013804 1 C pz + 16 1.008661 2 C px 30 -0.950919 6 C s + 45 0.741550 10 C s 46 -0.704925 10 C px + 14 -0.629733 2 C pz 6 0.572961 1 C s + 17 -0.540123 2 C py 7 -0.488098 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.328695D-01 + MO Center= -1.8D-01, -2.8D-02, -7.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.196462 1 C py 16 1.178153 2 C px + 17 -1.099055 2 C py 48 0.996568 10 C pz + 30 -0.881426 6 C s 46 -0.825193 10 C px + 9 0.725190 1 C pz 47 0.715809 10 C py + 22 -0.710064 4 H s 50 -0.703934 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.760880D-01 + MO Center= -6.5D-01, 1.9D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.913450 2 C px 30 -0.810612 6 C s + 18 0.690072 2 C pz 20 -0.554340 3 H s + 9 -0.544239 1 C pz 19 0.534185 3 H s + 8 0.520979 1 C py 17 -0.497506 2 C py + 38 0.483437 9 H s 21 0.474931 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.934078D-01 + MO Center= 1.9D-01, 8.7D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.428297 10 C px 17 -1.018094 2 C py + 16 -0.928799 2 C px 52 -0.897246 12 H s + 6 -0.782072 1 C s 9 -0.770809 1 C pz + 8 0.763816 1 C py 24 0.703514 5 H s + 37 -0.696403 8 H s 42 -0.684146 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042134D+00 + MO Center= -6.1D-01, -3.7D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.829385 3 H s 18 0.698009 2 C pz + 19 -0.636199 3 H s 50 -0.531811 11 H s + 39 0.526338 9 H s 37 -0.520465 8 H s + 21 0.516081 4 H s 22 -0.484864 4 H s + 49 0.486750 11 H s 31 0.478516 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056025D+00 + MO Center= 6.5D-01, -4.6D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386510 6 C py 35 1.231241 7 H s + 37 -1.229170 8 H s 31 0.888641 6 C px + 46 -0.790934 10 C px 22 0.760748 4 H s + 28 -0.684358 6 C py 8 -0.596156 1 C py + 52 0.551192 12 H s 33 -0.545856 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084015D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.130751 9 H s 20 -0.909845 3 H s + 50 -0.747885 11 H s 38 -0.741752 9 H s + 22 0.685219 4 H s 19 0.544712 3 H s + 48 0.489985 10 C pz 9 -0.454361 1 C pz + 49 0.436117 11 H s 44 -0.423680 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088106D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.817432 5 H s 24 -0.618234 5 H s + 32 -0.594104 6 C py 51 -0.576247 12 H s + 46 0.508490 10 C px 31 -0.492961 6 C px + 49 0.480328 11 H s 21 -0.471401 4 H s + 22 0.456650 4 H s 50 -0.426721 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115792D+00 + MO Center= 1.2D-01, -2.0D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.025149 5 H s 51 -0.751563 12 H s + 52 0.748171 12 H s 23 -0.717810 5 H s + 35 -0.618423 7 H s 30 0.547907 6 C s + 37 -0.524317 8 H s 6 -0.502254 1 C s + 31 0.495317 6 C px 16 -0.375817 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147082D+00 + MO Center= -1.2D-01, 4.9D-01, -3.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.028147 10 C py 52 -0.961882 12 H s + 17 0.701387 2 C py 6 -0.612168 1 C s + 16 -0.607153 2 C px 24 0.597369 5 H s + 46 0.594591 10 C px 50 -0.596855 11 H s + 31 -0.559423 6 C px 38 0.529454 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164109D+00 + MO Center= -3.9D-05, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.614059 2 C px 30 -1.584589 6 C s + 31 1.376722 6 C px 17 -1.284080 2 C py + 18 1.139856 2 C pz 45 0.859496 10 C s + 8 0.778012 1 C py 35 -0.722906 7 H s + 15 0.638577 2 C s 12 -0.634926 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.429007D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.333338 6 C s 26 -1.262224 6 C s + 11 -0.926862 2 C s 15 0.881126 2 C s + 16 -0.846862 2 C px 37 -0.627603 8 H s + 35 -0.600288 7 H s 2 -0.549057 1 C s + 45 0.544462 10 C s 41 -0.528525 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516660D+00 + MO Center= 6.6D-01, -4.5D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087206 2 C py 32 -2.266130 6 C py + 16 2.241707 2 C px 45 -1.599544 10 C s + 31 -1.443213 6 C px 18 -1.344030 2 C pz + 6 1.304495 1 C s 33 1.041357 6 C pz + 7 0.823924 1 C px 35 -0.822292 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752844D+00 + MO Center= 4.3D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.626909 6 C s 6 -2.191458 1 C s + 16 -1.827761 2 C px 45 -1.766656 10 C s + 15 -1.644275 2 C s 26 -1.283875 6 C s + 2 0.984489 1 C s 41 0.971431 10 C s + 31 -0.830545 6 C px 32 0.732550 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904065D+00 + MO Center= 1.4D-01, -6.1D-03, 3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.098623 2 C s 45 -2.934175 10 C s + 30 -2.383470 6 C s 6 -2.256635 1 C s + 11 -1.651282 2 C s 41 1.038576 10 C s + 2 0.786867 1 C s 31 0.644134 6 C px + 47 0.561811 10 C py 7 -0.547861 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044107D+00 + MO Center= -5.8D-01, 8.1D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.258512 1 C s 45 -3.846550 10 C s + 17 2.181476 2 C py 16 1.650963 2 C px + 2 -1.554952 1 C s 41 1.439978 10 C s + 18 -0.873309 2 C pz 7 0.796539 1 C px + 32 -0.794805 6 C py 47 0.761046 10 C py center of mass -------------- - x = -0.01026697 y = 0.05003453 z = 0.05396010 + x = 0.16274145 y = -0.23755765 z = 0.11153639 moments of inertia (a.u.) ------------------ - 200.513363492195 -4.048076853917 18.617497002051 - -4.048076853917 213.798586779260 0.058760714446 - 18.617497002051 0.058760714446 387.811960049904 + 209.277796559546 -23.097019103102 -22.051967759334 + -23.097019103102 248.499977959151 74.737719501220 + -22.051967759334 74.737719501220 340.287107280372 Multipole analysis of the density --------------------------------- @@ -123010,19 +210724,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.023272 0.177050 0.177050 -0.377372 - 1 0 1 0 -0.202700 -0.172345 -0.172345 0.141991 - 1 0 0 1 -0.077594 -0.720132 -0.720132 1.362670 + 1 1 0 0 -0.159562 -2.126061 -2.126061 4.092560 + 1 0 1 0 0.045844 3.613902 3.613902 -7.181959 + 1 0 0 1 -0.112562 -1.455973 -1.455973 2.799384 - 2 2 0 0 -18.856121 -75.189614 -75.189614 131.523106 - 2 1 1 0 0.057348 -1.236797 -1.236797 2.530942 - 2 1 0 1 -0.163927 5.841258 5.841258 -11.846444 - 2 0 2 0 -19.201706 -69.936446 -69.936446 120.671186 - 2 0 1 1 -0.165757 0.050715 0.050715 -0.267186 - 2 0 0 2 -20.856231 -16.662973 -16.662973 12.469716 + 2 2 0 0 -19.124523 -71.365041 -71.365041 123.605560 + 2 1 1 0 0.367374 -7.130951 -7.130951 14.629276 + 2 1 0 1 0.059237 -6.709680 -6.709680 13.478596 + 2 0 2 0 -19.445109 -60.115884 -60.115884 100.786658 + 2 0 1 1 -0.569361 23.497703 23.497703 -47.564766 + 2 0 0 2 -20.492438 -30.822109 -30.822109 41.151780 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -123043,28 +210818,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.451761 -1.243299 0.274107 0.000390 -0.001273 -0.000457 - 2 C -0.013736 0.256549 0.164706 0.000082 -0.000042 0.002673 - 3 H -2.751421 -2.238094 -1.528073 -0.000527 -0.000966 -0.000442 - 4 H -4.072553 -0.012583 0.612276 0.001752 -0.000122 -0.000838 - 5 H -2.371331 -2.698454 1.749068 0.000221 -0.001337 -0.001306 - 6 C 2.323770 -1.333841 -0.196480 -0.000210 0.000782 0.001338 - 7 H 2.445165 -2.869133 1.184669 0.000562 0.001290 -0.000004 - 8 H 4.058534 -0.215392 -0.106576 0.000287 -0.000667 0.000355 - 9 H 2.145893 -2.144315 -2.089309 -0.005977 0.006819 0.002242 - 10 C 0.108925 2.767751 0.035140 0.000950 -0.000517 -0.000629 - 11 H -1.561457 3.950511 0.111450 0.000294 -0.001343 -0.000746 - 12 H 1.926607 3.686493 -0.235674 0.002176 -0.002623 -0.002185 + 1 C -2.260840 -1.550957 0.363722 -0.000180 0.000781 -0.002101 + 2 C 0.304325 -0.284203 0.275685 -0.000798 0.001357 -0.001126 + 3 H -2.892284 -2.083292 -1.547397 -0.002066 -0.001077 -0.001013 + 4 H -3.692612 -0.264681 1.133061 0.000102 0.000108 -0.001268 + 5 H -2.190660 -3.257086 1.519473 0.001521 0.001778 -0.001314 + 6 C 2.419204 -1.316145 1.153471 -0.000347 0.000323 -0.005544 + 7 H 2.401778 -3.086558 2.169425 -0.002293 0.004163 -0.000614 + 8 H 4.217144 -0.358930 0.908022 -0.001019 0.001737 -0.002392 + 9 H 0.024590 1.463542 -3.146091 0.005375 -0.014916 0.006591 + 10 C 0.377070 2.129990 -1.216412 -0.000867 0.001650 0.001999 + 11 H -1.043529 3.488485 -0.542033 0.001245 0.002722 0.006924 + 12 H 2.229581 3.044454 -1.153871 -0.000673 0.001373 -0.000142 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.37098124657757 + neb: final energy -156.36931841626000 neb: running bead 3 NWChem DFT Module @@ -123074,6 +210849,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -123090,9 +210875,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -123121,7 +210906,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -123133,316 +210918,568 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 868.4 - Time prior to 1st pass: 868.4 + Time after variat. SCF: 138.6 + Time prior to 1st pass: 138.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.786D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3613507415 -2.76D+02 1.27D-04 3.72D-05 869.3 - d= 0,ls=0.0,diis 2 -156.3613592480 -8.51D-06 2.57D-05 5.25D-07 869.7 - d= 0,ls=0.0,diis 3 -156.3613592817 -3.37D-08 1.25D-05 6.80D-07 870.0 - d= 0,ls=0.0,diis 4 -156.3613593676 -8.59D-08 3.10D-06 2.90D-08 870.3 - d= 0,ls=0.0,diis 5 -156.3613593708 -3.22D-09 1.07D-06 4.89D-09 870.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3613593714 -6.50D-10 1.71D-07 3.92D-11 870.8 - d= 0,ls=0.0,diis 7 -156.3613593714 -8.19D-12 4.24D-08 1.41D-12 871.1 + d= 0,ls=0.0,diis 1 -156.3712790089 -2.76D+02 2.17D-06 9.75D-09 138.7 + d= 0,ls=0.0,diis 2 -156.3712790106 -1.74D-09 9.71D-07 1.10D-09 138.7 - Total DFT energy = -156.361359371447 - One electron energy = -446.170694045263 - Coulomb energy = 194.361230773562 - Exchange-Corr. energy = -24.602782614030 - Nuclear repulsion energy = 120.050886514284 + Total DFT energy = -156.371279010639 + One electron energy = -445.401116328097 + Coulomb energy = 193.973357773092 + Exchange-Corr. energy = -24.599739200746 + Nuclear repulsion energy = 119.656218745112 - Numeric. integr. density = 31.999981230711 + Numeric. integr. density = 31.999992075964 - Total iterative time = 2.7s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009831D+01 - MO Center= 5.4D-02, 1.5D+00, 1.5D-02, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012801D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985191 10 C s + 10 0.985440 2 C s 11 0.110130 2 C s + 15 -0.095756 2 C s 30 0.033362 6 C s - Vector 5 Occ=2.000000D+00 E=-8.092985D-01 - MO Center= 5.6D-02, 4.8D-02, 4.1D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011351D+01 + MO Center= -1.2D+00, -8.0D-01, 1.8D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.340500 2 C s 30 0.252507 6 C s - 6 0.222023 1 C s 45 0.185022 10 C s - 11 0.168426 2 C s 10 -0.162135 2 C s + 1 0.980230 1 C s 2 0.112148 1 C s + 40 -0.107720 10 C s 6 -0.095127 1 C s - Vector 6 Occ=2.000000D+00 E=-6.918231D-01 - MO Center= -4.9D-01, -5.4D-01, 7.7D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011108D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.536096 1 C s 30 -0.354651 6 C s - 1 -0.175744 1 C s 2 0.166349 1 C s + 40 0.980122 10 C s 41 0.111703 10 C s + 1 0.106457 1 C s 45 -0.093102 10 C s - Vector 7 Occ=2.000000D+00 E=-6.770868D-01 - MO Center= 3.5D-01, 3.8D-01, -9.4D-04, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.009989D+01 + MO Center= 1.3D+00, -6.9D-01, 6.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413280 10 C s 30 0.400174 6 C s - 13 -0.194149 2 C py 41 -0.169261 10 C s - 40 0.161710 10 C s + 25 0.985132 6 C s 26 0.106534 6 C s + 30 -0.081369 6 C s 15 0.025490 2 C s - Vector 8 Occ=2.000000D+00 E=-5.172125D-01 - MO Center= 4.1D-02, 4.2D-01, 3.9D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.054127D-01 + MO Center= 1.2D-01, -1.2D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477052 2 C s 45 -0.285079 10 C s - 43 -0.203471 10 C py 30 -0.202211 6 C s - 6 -0.186626 1 C s 27 -0.150431 6 C px + 15 0.332851 2 C s 45 0.244398 10 C s + 6 0.233515 1 C s 30 0.196092 6 C s + 11 0.171360 2 C s 10 -0.162314 2 C s + 26 0.112536 6 C s 40 -0.102413 10 C s + 25 -0.101883 6 C s 41 0.101587 10 C s - Vector 9 Occ=2.000000D+00 E=-4.529100D-01 - MO Center= 4.4D-02, 3.5D-01, 6.4D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.907702D-01 + MO Center= -5.5D-01, -5.7D-02, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.254166 10 C px 12 0.191492 2 C px - 28 0.185668 6 C py 46 0.163976 10 C px - 49 -0.159157 11 H s + 6 0.502038 1 C s 45 -0.416735 10 C s + 1 -0.164319 1 C s 2 0.155375 1 C s + 40 0.136047 10 C s 41 -0.127915 10 C s + 13 -0.100616 2 C py 23 0.099795 5 H s + 12 -0.098120 2 C px 19 0.092994 3 H s - Vector 10 Occ=2.000000D+00 E=-4.444416D-01 - MO Center= 6.8D-03, 1.1D-01, 8.5D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787219D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.214762 2 C py 27 0.209623 6 C px - 43 -0.202521 10 C py 3 -0.174297 1 C px - 21 0.152499 4 H s 36 0.151501 8 H s + 30 0.415124 6 C s 45 -0.348230 10 C s + 6 -0.223981 1 C s 26 0.172449 6 C s + 25 -0.163840 6 C s 12 0.153007 2 C px + 40 0.113440 10 C s 41 -0.108587 10 C s + 34 0.096771 7 H s 13 -0.094008 2 C py - Vector 11 Occ=2.000000D+00 E=-4.358561D-01 - MO Center= 8.5D-02, -5.5D-01, -6.5D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.191132D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.256831 6 C pz 5 0.199509 1 C pz - 33 0.182819 6 C pz 38 -0.177603 9 H s - 39 -0.159100 9 H s + 15 0.468262 2 C s 30 -0.281376 6 C s + 45 -0.193154 10 C s 6 -0.186732 1 C s + 27 -0.179133 6 C px 3 0.144296 1 C px + 43 -0.141570 10 C py 11 0.138224 2 C s + 10 -0.134433 2 C s 34 -0.124880 7 H s - Vector 12 Occ=2.000000D+00 E=-3.875484D-01 - MO Center= -4.7D-01, -8.0D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.518025D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.306896 1 C pz 9 0.245119 1 C pz - 29 -0.218217 6 C pz 19 -0.209656 3 H s - 20 -0.196932 3 H s 33 -0.175454 6 C pz + 28 0.227756 6 C py 3 -0.170027 1 C px + 34 -0.158480 7 H s 32 0.144880 6 C py + 13 0.144008 2 C py 12 0.136815 2 C px + 36 0.133070 8 H s 42 0.127664 10 C px + 35 -0.126733 7 H s 27 0.117501 6 C px - Vector 13 Occ=2.000000D+00 E=-3.718480D-01 - MO Center= -5.1D-01, -1.2D-02, 2.0D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.440475D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.277147 1 C py 8 0.218425 1 C py - 42 0.201949 10 C px 21 0.170888 4 H s - 23 -0.171471 5 H s 24 -0.167956 5 H s - 22 0.157584 4 H s 51 0.154960 12 H s - 52 0.152543 12 H s + 27 0.196769 6 C px 4 0.194168 1 C py + 42 -0.177474 10 C px 12 -0.175054 2 C px + 23 -0.153506 5 H s 51 -0.147385 12 H s + 8 0.138786 1 C py 30 0.132564 6 C s + 43 -0.132315 10 C py 46 -0.130690 10 C px - Vector 14 Occ=2.000000D+00 E=-3.614286D-01 - MO Center= 6.4D-01, -3.0D-01, 7.7D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.335287D-01 + MO Center= -4.7D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.265966 6 C py 13 -0.237178 2 C py - 32 0.214084 6 C py 43 0.208839 10 C py - 36 0.184544 8 H s 37 0.184586 8 H s - 35 -0.158820 7 H s 3 0.150189 1 C px - 34 -0.150424 7 H s + 44 0.224051 10 C pz 5 0.182768 1 C pz + 48 0.163232 10 C pz 38 -0.161254 9 H s + 39 -0.145139 9 H s 4 0.136158 1 C py + 9 0.133678 1 C pz 43 0.134265 10 C py + 49 0.129903 11 H s 21 0.128162 4 H s - Vector 15 Occ=2.000000D+00 E=-3.303518D-01 - MO Center= 4.3D-02, 2.1D-01, 4.8D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.862686D-01 + MO Center= -8.0D-01, 7.7D-02, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.291992 2 C px 3 -0.224890 1 C px - 27 -0.220303 6 C px 16 0.205657 2 C px - 7 -0.185251 1 C px 31 -0.173613 6 C px - 42 -0.169401 10 C px 50 0.163592 11 H s + 5 0.265861 1 C pz 9 0.212562 1 C pz + 44 -0.204455 10 C pz 19 -0.185025 3 H s + 20 -0.170069 3 H s 48 -0.163004 10 C pz + 38 0.158988 9 H s 43 -0.152975 10 C py + 21 0.151102 4 H s 49 -0.142780 11 H s - Vector 16 Occ=2.000000D+00 E=-2.373320D-01 - MO Center= 2.8D-02, 6.7D-01, 4.8D-02, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.697960D-01 + MO Center= -2.6D-01, -4.8D-01, 2.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.371660 10 C pz 44 0.345312 10 C pz - 18 0.318667 2 C pz 14 0.307477 2 C pz + 4 0.210304 1 C py 23 -0.195477 5 H s + 24 -0.183847 5 H s 27 -0.179834 6 C px + 8 0.170008 1 C py 42 0.168001 10 C px + 3 -0.150857 1 C px 5 -0.145041 1 C pz + 36 -0.140258 8 H s 37 -0.137548 8 H s - Vector 17 Occ=0.000000D+00 E= 3.306916D-02 - MO Center= -3.5D-02, 5.6D-01, 4.8D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.624025D-01 + MO Center= 1.9D-01, 4.5D-01, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.617977 2 C pz 48 -0.619651 10 C pz - 20 0.405279 3 H s 14 0.371561 2 C pz - 39 0.352641 9 H s 44 -0.327184 10 C pz - 6 -0.160579 1 C s + 42 0.256750 10 C px 12 -0.231535 2 C px + 46 0.214636 10 C px 3 0.179199 1 C px + 51 0.168768 12 H s 27 0.167751 6 C px + 52 0.164630 12 H s 16 -0.144427 2 C px + 50 -0.144274 11 H s 7 0.137684 1 C px - Vector 18 Occ=0.000000D+00 E= 1.172118D-01 - MO Center= 5.2D-02, -4.3D-01, 9.0D-03, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.338102D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.244673 1 C s 30 1.180086 6 C s - 24 -0.730531 5 H s 35 -0.660048 7 H s - 39 -0.635305 9 H s 37 -0.621134 8 H s - 22 -0.609172 4 H s 45 0.593061 10 C s - 20 -0.579081 3 H s 52 -0.562841 12 H s + 13 0.243919 2 C py 43 -0.215784 10 C py + 3 -0.185089 1 C px 17 0.168247 2 C py + 47 -0.166464 10 C py 35 0.160269 7 H s + 4 -0.159428 1 C py 44 0.157544 10 C pz + 28 -0.150754 6 C py 37 -0.146539 8 H s - Vector 19 Occ=0.000000D+00 E= 1.588221D-01 - MO Center= 4.4D-01, -2.3D-01, 1.1D-01, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.410618D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.938797 8 H s 35 -0.716709 7 H s - 22 0.701153 4 H s 32 -0.702722 6 C py - 8 -0.690928 1 C py 52 0.693873 12 H s - 24 -0.649416 5 H s 39 -0.578059 9 H s - 45 -0.502279 10 C s 31 -0.487042 6 C px + 33 0.331354 6 C pz 29 0.305064 6 C pz + 18 0.278094 2 C pz 14 0.268844 2 C pz + 32 0.180628 6 C py 28 0.169573 6 C py + 13 0.144529 2 C py 17 0.142070 2 C py + 39 0.132011 9 H s 20 0.128088 3 H s - Vector 20 Occ=0.000000D+00 E= 1.694264D-01 - MO Center= -3.8D-01, 6.8D-01, 1.2D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.659425D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.156857 11 H s 46 0.789608 10 C px - 22 0.742564 4 H s 52 -0.715656 12 H s - 7 0.672192 1 C px 35 0.482233 7 H s - 31 0.411756 6 C px 24 -0.394452 5 H s - 16 0.360433 2 C px 37 -0.358043 8 H s + 33 -0.554491 6 C pz 18 0.528638 2 C pz + 14 0.324364 2 C pz 20 0.325926 3 H s + 32 -0.312279 6 C py 17 0.303912 2 C py + 39 0.298556 9 H s 29 -0.292729 6 C pz + 22 -0.216226 4 H s 50 -0.201989 11 H s - Vector 21 Occ=0.000000D+00 E= 1.793522D-01 - MO Center= -1.3D-01, 4.6D-02, -2.2D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.190070D-01 + MO Center= -2.2D-01, 5.2D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.044825 10 C s 52 -0.863338 12 H s - 20 0.809341 3 H s 39 0.741117 9 H s - 22 0.683692 4 H s 6 -0.668257 1 C s - 33 0.622205 6 C pz 35 -0.611094 7 H s - 9 0.594420 1 C pz 24 -0.524938 5 H s + 6 1.251081 1 C s 45 1.217682 10 C s + 52 -0.667949 12 H s 22 -0.663636 4 H s + 24 -0.655526 5 H s 30 0.645728 6 C s + 50 -0.637919 11 H s 20 -0.626975 3 H s + 39 -0.628583 9 H s 37 -0.543122 8 H s - Vector 22 Occ=0.000000D+00 E= 1.838333D-01 - MO Center= -1.1D-01, -8.7D-01, -1.4D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.570729D-01 + MO Center= -8.3D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.736983 1 C s 30 -1.591165 6 C s - 39 1.034505 9 H s 24 -0.910368 5 H s - 20 -0.765386 3 H s 22 -0.664963 4 H s - 37 0.666918 8 H s 35 0.528772 7 H s - 33 0.357705 6 C pz 16 0.311925 2 C px + 52 0.860889 12 H s 46 -0.800868 10 C px + 24 0.749196 5 H s 50 -0.689281 11 H s + 22 -0.651789 4 H s 39 -0.638676 9 H s + 37 0.571013 8 H s 20 -0.516057 3 H s + 8 0.485505 1 C py 7 -0.437043 1 C px - Vector 23 Occ=0.000000D+00 E= 2.037711D-01 - MO Center= 8.9D-03, 2.0D-01, 9.4D-02, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.679595D-01 + MO Center= 5.1D-01, -5.6D-01, 4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.388225 10 C s 50 -0.909604 11 H s - 30 -0.873526 6 C s 9 -0.732545 1 C pz - 20 -0.702885 3 H s 52 -0.701543 12 H s - 37 0.689258 8 H s 35 0.667924 7 H s - 24 0.626976 5 H s 33 -0.613159 6 C pz + 35 1.040410 7 H s 37 -0.889855 8 H s + 32 0.680359 6 C py 24 0.669004 5 H s + 8 0.584312 1 C py 6 0.450487 1 C s + 45 -0.437202 10 C s 52 -0.439350 12 H s + 22 -0.417860 4 H s 50 0.410752 11 H s - Vector 24 Occ=0.000000D+00 E= 2.084905D-01 - MO Center= -1.3D-01, -9.6D-01, -1.8D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.836831D-01 + MO Center= -6.7D-01, 7.1D-02, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.107493 3 H s 9 0.945032 1 C pz - 39 -0.945533 9 H s 35 0.919176 7 H s - 33 -0.873931 6 C pz 24 -0.676295 5 H s - 22 -0.558349 4 H s 30 -0.489396 6 C s - 37 0.479208 8 H s 15 0.342254 2 C s + 6 1.747721 1 C s 45 -1.568070 10 C s + 20 -0.836553 3 H s 24 -0.828814 5 H s + 39 0.801296 9 H s 22 -0.758714 4 H s + 50 0.723541 11 H s 52 0.706577 12 H s + 7 -0.283195 1 C px 47 -0.249963 10 C py - Vector 25 Occ=0.000000D+00 E= 2.333904D-01 - MO Center= 1.9D-02, 6.9D-02, 2.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.900732D-01 + MO Center= 3.0D-01, -1.8D-01, -1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.946014 4 H s 32 0.949607 6 C py - 37 -0.931242 8 H s 50 -0.853238 11 H s - 24 -0.803239 5 H s 35 0.789089 7 H s - 8 -0.768783 1 C py 46 -0.654791 10 C px - 52 0.650742 12 H s 15 -0.592749 2 C s + 30 1.258528 6 C s 39 0.843817 9 H s + 37 -0.811493 8 H s 35 -0.750684 7 H s + 45 -0.727614 10 C s 20 0.616928 3 H s + 22 -0.590844 4 H s 50 -0.547480 11 H s + 52 0.535328 12 H s 48 0.522384 10 C pz - Vector 26 Occ=0.000000D+00 E= 2.579139D-01 - MO Center= -1.2D-01, -3.3D-01, 1.7D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.001889D-01 + MO Center= -8.3D-02, -2.5D-01, 2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.833492 2 C s 6 -1.143697 1 C s - 31 1.101442 6 C px 30 -1.030871 6 C s - 7 -0.941731 1 C px 45 -0.743009 10 C s - 17 -0.682710 2 C py 8 -0.661032 1 C py - 37 -0.445782 8 H s 47 0.401486 10 C py + 30 1.302109 6 C s 22 0.817604 4 H s + 35 -0.812236 7 H s 20 -0.790192 3 H s + 9 -0.783519 1 C pz 37 -0.673112 8 H s + 45 -0.656713 10 C s 50 0.629078 11 H s + 52 0.532749 12 H s 48 -0.518788 10 C pz - Vector 27 Occ=0.000000D+00 E= 3.443158D-01 - MO Center= 1.5D-01, 2.4D-01, 1.3D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.065721D-01 + MO Center= -7.5D-01, 4.2D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.288428 2 C px 46 -1.454327 10 C px - 30 -1.178998 6 C s 52 1.181130 12 H s - 6 1.042566 1 C s 50 -1.042193 11 H s - 31 0.999347 6 C px 8 0.943503 1 C py - 32 -0.943174 6 C py 7 0.855210 1 C px + 39 -1.054761 9 H s 50 1.056735 11 H s + 20 0.982009 3 H s 22 -0.827875 4 H s + 48 -0.826785 10 C pz 9 0.765143 1 C pz + 47 -0.565616 10 C py 8 0.348044 1 C py + 52 0.258078 12 H s 45 -0.248876 10 C s - Vector 28 Occ=0.000000D+00 E= 4.182026D-01 - MO Center= 4.3D-02, 1.2D+00, 3.3D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353065D-01 + MO Center= 2.3D-01, -1.2D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.079357 2 C py 45 -2.947008 10 C s - 47 2.765456 10 C py 15 2.291910 2 C s - 7 0.889641 1 C px 31 -0.804682 6 C px - 37 0.581549 8 H s 6 0.561721 1 C s - 22 0.530099 4 H s 32 -0.391841 6 C py + 24 1.037885 5 H s 52 -1.041827 12 H s + 46 0.836981 10 C px 35 -0.776460 7 H s + 37 0.716288 8 H s 8 0.671592 1 C py + 22 -0.612255 4 H s 50 0.558987 11 H s + 45 0.516513 10 C s 32 -0.475852 6 C py - Vector 29 Occ=0.000000D+00 E= 6.527379D-01 - MO Center= -1.1D-01, -4.6D-01, 6.4D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.531915D-01 + MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.602960 6 C px 8 0.585105 1 C py - 27 -0.454005 6 C px 43 0.383830 10 C py - 7 -0.369527 1 C px 21 -0.370156 4 H s - 3 0.360176 1 C px 4 -0.351899 1 C py - 36 -0.335637 8 H s 23 0.291770 5 H s + 15 2.861928 2 C s 6 -1.121836 1 C s + 45 -1.063570 10 C s 7 -0.989759 1 C px + 47 0.949823 10 C py 30 -0.727719 6 C s + 16 -0.604448 2 C px 8 -0.532725 1 C py + 48 -0.415509 10 C pz 18 -0.361253 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.455328D-01 + MO Center= 2.9D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.793003 2 C py 16 1.320098 2 C px + 7 1.283599 1 C px 32 -1.191551 6 C py + 45 -1.172999 10 C s 37 1.142511 8 H s + 47 1.131673 10 C py 6 1.116378 1 C s + 35 -1.090526 7 H s 18 -0.783483 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.332448D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.904845 6 C s 16 -2.594889 2 C px + 31 -2.420522 6 C px 15 -2.322590 2 C s + 17 1.244109 2 C py 32 1.179393 6 C py + 18 -1.165843 2 C pz 33 -1.007173 6 C pz + 8 -0.853788 1 C py 46 0.815368 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.501545D-01 + MO Center= -3.9D-01, 8.2D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.590186 10 C px 8 0.563474 1 C py + 42 0.457473 10 C px 4 -0.446653 1 C py + 9 -0.374426 1 C pz 23 0.368601 5 H s + 51 0.353999 12 H s 47 -0.323403 10 C py + 27 -0.310630 6 C px 15 -0.287687 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.904253D-01 + MO Center= -3.4D-01, -5.3D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.065560 1 C px 3 -0.695457 1 C px + 16 0.597342 2 C px 32 -0.585548 6 C py + 46 -0.453931 10 C px 31 -0.409426 6 C px + 48 -0.362011 10 C pz 6 0.342636 1 C s + 27 0.305831 6 C px 47 0.294199 10 C py + + Vector 31 Occ=0.000000D+00 E= 7.026120D-01 + MO Center= 3.9D-01, -4.7D-02, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.802712 10 C py 29 -0.595511 6 C pz + 9 0.566374 1 C pz 33 0.532876 6 C pz + 43 -0.446612 10 C py 14 -0.390430 2 C pz + 17 0.365171 2 C py 16 -0.350939 2 C px + 49 -0.284001 11 H s 5 -0.266395 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156689D-01 + MO Center= 1.7D-01, 2.1D-01, -3.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.710176 10 C py 16 0.704187 2 C px + 48 0.669710 10 C pz 8 0.607040 1 C py + 15 -0.609208 2 C s 43 0.501892 10 C py + 7 0.498260 1 C px 44 -0.476153 10 C pz + 30 -0.431950 6 C s 18 0.424499 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677398D-01 + MO Center= -3.4D-01, 1.3D-01, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.911906 10 C pz 9 -0.793299 1 C pz + 8 -0.575003 1 C py 44 -0.566669 10 C pz + 47 0.557955 10 C py 5 0.478573 1 C pz + 19 -0.346205 3 H s 38 0.341565 9 H s + 4 0.331088 1 C py 21 0.308009 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.137519D-01 + MO Center= 6.5D-01, -2.9D-01, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.751134 6 C pz 29 -0.662516 6 C pz + 32 0.516200 6 C py 17 -0.492294 2 C py + 28 -0.458223 6 C py 16 0.428212 2 C px + 48 -0.401502 10 C pz 30 -0.379271 6 C s + 14 0.336352 2 C pz 9 -0.286208 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.424776D-01 + MO Center= 3.1D-01, -1.4D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.868437 2 C py 16 0.722013 2 C px + 47 0.690641 10 C py 13 -0.644316 2 C py + 8 0.508361 1 C py 48 -0.505775 10 C pz + 34 0.480873 7 H s 7 0.459008 1 C px + 30 -0.398449 6 C s 51 -0.362063 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.511318D-01 + MO Center= 9.6D-01, -5.2D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650528 8 H s 7 0.643267 1 C px + 12 -0.560883 2 C px 31 0.531850 6 C px + 30 0.504476 6 C s 34 -0.462418 7 H s + 17 0.435548 2 C py 27 -0.434227 6 C px + 16 0.388388 2 C px 46 0.368867 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.868740D-01 + MO Center= -7.8D-02, -1.9D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.527624 2 C pz 16 1.191960 2 C px + 30 -1.066175 6 C s 9 -1.049889 1 C pz + 46 -0.760491 10 C px 45 0.742297 10 C s + 6 0.637980 1 C s 14 -0.594759 2 C pz + 48 -0.477567 10 C pz 20 -0.475031 3 H s + + Vector 38 Occ=0.000000D+00 E= 9.341340D-01 + MO Center= -1.7D-01, -2.0D-02, -8.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.190247 2 C px 8 1.180500 1 C py + 17 -1.064556 2 C py 48 0.969277 10 C pz + 30 -0.875377 6 C s 46 -0.858973 10 C px + 9 0.737444 1 C pz 22 -0.712107 4 H s + 47 0.703649 10 C py 50 -0.705740 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.746906D-01 + MO Center= -6.1D-01, 7.8D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.947119 2 C px 30 -0.803859 6 C s + 18 0.637750 2 C pz 19 0.520630 3 H s + 8 0.496539 1 C py 38 0.492676 9 H s + 20 -0.488192 3 H s 17 -0.481595 2 C py + 21 0.479413 4 H s 49 0.460886 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.941602D-01 + MO Center= 1.7D-01, 5.4D-03, -4.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.385891 10 C px 17 -1.032376 2 C py + 16 -0.877498 2 C px 52 -0.859789 12 H s + 8 0.810156 1 C py 9 -0.774982 1 C pz + 6 -0.759746 1 C s 24 0.734272 5 H s + 37 -0.700662 8 H s 35 0.678873 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042279D+00 + MO Center= -6.0D-01, 2.1D-02, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.802596 3 H s 18 0.696209 2 C pz + 19 -0.622071 3 H s 39 0.563809 9 H s + 50 -0.560909 11 H s 21 0.508675 4 H s + 38 -0.501909 9 H s 49 0.496744 11 H s + 37 -0.486811 8 H s 22 -0.480447 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054877D+00 + MO Center= 6.9D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.399825 6 C py 35 1.246936 7 H s + 37 -1.221882 8 H s 31 0.868038 6 C px + 46 -0.785486 10 C px 22 0.736361 4 H s + 28 -0.693820 6 C py 8 -0.588073 1 C py + 33 -0.548309 6 C pz 52 0.550093 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.081547D+00 + MO Center= -6.6D-01, 3.5D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.109645 9 H s 20 -0.957905 3 H s + 50 -0.823173 11 H s 22 0.756607 4 H s + 38 -0.717810 9 H s 19 0.569162 3 H s + 9 -0.520418 1 C pz 48 0.515300 10 C pz + 49 0.489015 11 H s 44 -0.435211 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088873D+00 + MO Center= -3.4D-01, -2.8D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.844250 5 H s 24 -0.649880 5 H s + 51 -0.621395 12 H s 32 -0.601936 6 C py + 46 0.498245 10 C px 31 -0.494811 6 C px + 17 -0.461338 2 C py 49 0.423180 11 H s + 16 -0.416320 2 C px 21 -0.402065 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114405D+00 + MO Center= 3.1D-01, -9.0D-02, 9.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.954824 5 H s 52 0.853227 12 H s + 51 -0.797757 12 H s 23 -0.683724 5 H s + 35 -0.626370 7 H s 37 -0.593678 8 H s + 31 0.576457 6 C px 30 0.484553 6 C s + 6 -0.455820 1 C s 27 -0.385343 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148128D+00 + MO Center= -4.3D-01, 4.5D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.935440 10 C py 52 -0.917760 12 H s + 24 0.690849 5 H s 8 0.668015 1 C py + 46 0.606555 10 C px 6 -0.585418 1 C s + 50 -0.578784 11 H s 49 0.519728 11 H s + 38 0.517106 9 H s 39 -0.475037 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164825D+00 + MO Center= 1.2D-01, -2.6D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.697407 2 C px 30 -1.635582 6 C s + 31 1.416823 6 C px 17 -1.361870 2 C py + 18 1.226492 2 C pz 45 0.784584 10 C s + 35 -0.740391 7 H s 8 0.689556 1 C py + 37 -0.678862 8 H s 15 0.674887 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427229D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.315650 6 C s 26 -1.257267 6 C s + 11 -0.927173 2 C s 15 0.887857 2 C s + 16 -0.831418 2 C px 37 -0.624086 8 H s + 35 -0.596983 7 H s 45 0.548086 10 C s + 2 -0.544478 1 C s 41 -0.537391 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515241D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.084155 2 C py 32 -2.256942 6 C py + 16 2.228972 2 C px 45 -1.554709 10 C s + 31 -1.420300 6 C px 18 -1.339459 2 C pz + 6 1.303813 1 C s 33 1.024845 6 C pz + 7 0.830721 1 C px 35 -0.811032 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749492D+00 + MO Center= 4.4D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.671103 6 C s 6 -2.120605 1 C s + 16 -1.822889 2 C px 45 -1.781676 10 C s + 15 -1.709049 2 C s 26 -1.294173 6 C s + 41 0.969018 10 C s 2 0.959647 1 C s + 31 -0.850975 6 C px 32 0.700809 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907347D+00 + MO Center= 1.0D-01, -3.2D-02, 3.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.038161 2 C s 45 -2.871280 10 C s + 6 -2.404811 1 C s 30 -2.293035 6 C s + 11 -1.643102 2 C s 41 1.016105 10 C s + 2 0.842442 1 C s 31 0.613241 6 C px + 7 -0.571317 1 C px 47 0.522349 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040265D+00 + MO Center= -5.7D-01, 1.0D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.196605 1 C s 45 -3.895126 10 C s + 17 2.178039 2 C py 16 1.629770 2 C px + 2 -1.542177 1 C s 41 1.451297 10 C s + 18 -0.905492 2 C pz 32 -0.823263 6 C py + 7 0.777444 1 C px 47 0.740577 10 C py center of mass -------------- - x = -0.02418364 y = 0.06831144 z = 0.10785811 + x = 0.16347836 y = -0.23582107 z = 0.10794661 moments of inertia (a.u.) ------------------ - 198.756804915138 -8.516714002876 17.055155561242 - -8.516714002876 211.569425816538 3.372680380251 - 17.055155561242 3.372680380251 383.342304860121 + 211.030665454970 -22.802528843012 -22.402017601154 + -22.802528843012 249.724324790499 76.095868832314 + -22.402017601154 76.095868832314 340.846896217312 Multipole analysis of the density --------------------------------- @@ -123451,19 +211488,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.037056 0.407394 0.407394 -0.851844 - 1 0 1 0 -0.204184 -0.497560 -0.497560 0.790937 - 1 0 0 1 -0.132467 -1.468360 -1.468360 2.804253 + 1 1 0 0 -0.158180 -2.132027 -2.132027 4.105874 + 1 0 1 0 0.046425 3.570879 3.570879 -7.095332 + 1 0 0 1 -0.121583 -1.387688 -1.387688 2.653792 - 2 2 0 0 -18.875767 -74.331046 -74.331046 129.786326 - 2 1 1 0 0.153854 -2.686127 -2.686127 5.526107 - 2 1 0 1 -0.074984 5.394224 5.394224 -10.863432 - 2 0 2 0 -19.405650 -69.275865 -69.275865 119.146080 - 2 0 1 1 -0.391466 1.053079 1.053079 -2.497625 - 2 0 0 2 -20.850403 -16.802526 -16.802526 12.754650 + 2 2 0 0 -19.101117 -71.385948 -71.385948 123.670779 + 2 1 1 0 0.320696 -7.023534 -7.023534 14.367765 + 2 1 0 1 0.083884 -6.808338 -6.808338 13.700560 + 2 0 2 0 -19.410545 -60.321031 -60.321031 101.231516 + 2 0 1 1 -0.655569 23.916082 23.916082 -48.487733 + 2 0 0 2 -20.484212 -31.179486 -31.179486 41.874761 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -123484,28 +211582,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.448928 -1.274971 0.310960 0.001205 -0.002579 -0.002250 - 2 C -0.038291 0.278437 0.323135 0.001267 -0.001425 0.001302 - 3 H -2.794465 -2.069946 -1.588810 -0.002359 -0.002986 -0.002181 - 4 H -4.060720 -0.098307 0.816868 0.004328 0.000615 -0.001387 - 5 H -2.317501 -2.896452 1.598241 0.000704 -0.002900 -0.002075 - 6 C 2.301608 -1.266556 -0.121382 0.000678 -0.000065 0.003917 - 7 H 2.370358 -3.010868 0.996943 0.001359 0.000231 0.006130 - 8 H 4.058997 -0.211704 0.150049 0.001745 -0.001087 0.000109 - 9 H 1.996937 -1.574199 -2.143089 -0.017074 0.019583 0.004448 - 10 C 0.102076 2.772507 0.028289 0.002368 -0.001925 -0.004697 - 11 H -1.551081 3.972520 0.040919 0.001292 -0.003283 0.000544 - 12 H 1.946838 3.623384 -0.312877 0.004487 -0.004180 -0.003861 + 1 C -2.258386 -1.551405 0.368359 -0.000110 0.000709 -0.001128 + 2 C 0.307592 -0.286507 0.267195 -0.000643 0.001029 0.000425 + 3 H -2.877070 -2.073499 -1.547434 -0.000920 -0.000371 -0.000648 + 4 H -3.692890 -0.264366 1.133806 -0.000378 0.000068 -0.001148 + 5 H -2.200404 -3.262027 1.520822 0.000876 0.001157 -0.000988 + 6 C 2.420114 -1.314220 1.166348 -0.000251 0.000359 -0.002853 + 7 H 2.420517 -3.103630 2.156883 -0.000894 0.002117 -0.000865 + 8 H 4.222600 -0.367179 0.912793 -0.000831 0.001213 -0.002253 + 9 H 0.003609 1.558360 -3.190240 0.003076 -0.009181 0.004372 + 10 C 0.375124 2.132504 -1.234594 -0.000301 0.000523 0.001881 + 11 H -1.060697 3.481668 -0.584835 0.000945 0.001493 0.003206 + 12 H 2.223543 3.053101 -1.151848 -0.000568 0.000885 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.36135937144729 + neb: final energy -156.37127901063883 neb: running bead 4 NWChem DFT Module @@ -123515,6 +211613,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -123531,9 +211639,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -123562,7 +211670,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -123574,317 +211682,569 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 871.8 - Time prior to 1st pass: 871.8 + Time after variat. SCF: 139.0 + Time prior to 1st pass: 139.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.940D+05 #integrals = 8.815D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3237987742 -2.77D+02 1.29D-04 2.87D-05 872.3 - d= 0,ls=0.0,diis 2 -156.3238043971 -5.62D-06 4.93D-05 2.38D-06 872.6 - d= 0,ls=0.0,diis 3 -156.3238043480 4.91D-08 2.60D-05 2.99D-06 872.9 - d= 0,ls=0.0,diis 4 -156.3238047280 -3.80D-07 5.10D-06 1.11D-07 873.2 - d= 0,ls=0.0,diis 5 -156.3238047417 -1.37D-08 1.32D-06 3.96D-09 873.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3238047423 -5.94D-10 2.55D-07 1.03D-10 873.8 - d= 0,ls=0.0,diis 7 -156.3238047423 -1.68D-11 1.03D-07 9.02D-12 874.1 + d= 0,ls=0.0,diis 1 -156.3722971696 -2.76D+02 5.44D-06 6.43D-08 139.1 + d= 0,ls=0.0,diis 2 -156.3722971801 -1.05D-08 1.03D-06 1.03D-09 139.1 - Total DFT energy = -156.323804742286 - One electron energy = -446.982051130689 - Coulomb energy = 194.742040619788 - Exchange-Corr. energy = -24.588931640596 - Nuclear repulsion energy = 120.505137409210 + Total DFT energy = -156.372297180084 + One electron energy = -444.937664035357 + Coulomb energy = 193.737724035521 + Exchange-Corr. energy = -24.594071391061 + Nuclear repulsion energy = 119.421714210813 - Numeric. integr. density = 32.000022139200 + Numeric. integr. density = 31.999998891036 - Total iterative time = 2.2s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009362D+01 - MO Center= 4.7D-02, 1.5D+00, -2.4D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012927D+01 + MO Center= 1.6D-01, -1.5D-01, 1.3D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985402 10 C s + 10 0.985503 2 C s 11 0.110032 2 C s + 15 -0.095182 2 C s 30 0.033053 6 C s - Vector 5 Occ=2.000000D+00 E=-8.211299D-01 - MO Center= 1.1D-01, 4.9D-02, 2.1D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011324D+01 + MO Center= -1.1D+00, -7.6D-01, 1.7D-01, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.369078 2 C s 30 0.255388 6 C s - 6 0.193427 1 C s 10 -0.163700 2 C s - 11 0.162933 2 C s 45 0.161572 10 C s + 1 0.970168 1 C s 40 -0.177354 10 C s + 2 0.111151 1 C s 6 -0.094633 1 C s + 45 0.025085 10 C s - Vector 6 Occ=2.000000D+00 E=-6.957072D-01 - MO Center= -6.5D-01, -5.1D-01, 1.0D-01, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011178D+01 + MO Center= 1.5D-01, 1.1D+00, -6.3D-01, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558492 1 C s 30 -0.302712 6 C s - 1 -0.182626 1 C s 2 0.172639 1 C s + 40 0.969943 10 C s 1 0.176161 1 C s + 41 0.110288 10 C s 45 -0.091191 10 C s - Vector 7 Occ=2.000000D+00 E=-6.735047D-01 - MO Center= 3.6D-01, 4.7D-01, 1.8D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010092D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.422969 10 C s 30 0.400712 6 C s - 13 -0.197331 2 C py 41 -0.170563 10 C s - 40 0.163995 10 C s + 25 0.985109 6 C s 26 0.106468 6 C s + 30 -0.081023 6 C s 15 0.025238 2 C s - Vector 8 Occ=2.000000D+00 E=-5.178749D-01 - MO Center= 2.1D-01, 2.8D-01, 6.8D-02, r^2= 3.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.039195D-01 + MO Center= 1.2D-01, -1.3D-01, 6.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477859 2 C s 45 -0.284617 10 C s - 30 -0.245416 6 C s 43 -0.185669 10 C py - 6 -0.182376 1 C s 27 -0.164966 6 C px + 15 0.333379 2 C s 45 0.241147 10 C s + 6 0.237871 1 C s 30 0.197179 6 C s + 11 0.171446 2 C s 10 -0.162099 2 C s + 26 0.112898 6 C s 25 -0.102224 6 C s + 40 -0.101105 10 C s 41 0.100506 10 C s - Vector 9 Occ=2.000000D+00 E=-4.650339D-01 - MO Center= 2.2D-01, -1.9D-01, 8.4D-03, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.903798D-01 + MO Center= -5.3D-01, -1.2D-02, -1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.178508 10 C px 29 -0.169574 6 C pz - 28 0.162789 6 C py 34 -0.155429 7 H s - 12 0.154506 2 C px + 6 0.493778 1 C s 45 -0.426012 10 C s + 1 -0.161796 1 C s 2 0.153041 1 C s + 40 0.139294 10 C s 41 -0.131189 10 C s + 13 -0.100968 2 C py 23 0.098168 5 H s + 12 -0.095194 2 C px 19 0.091801 3 H s - Vector 10 Occ=2.000000D+00 E=-4.456837D-01 - MO Center= -1.3D-02, 2.2D-01, 1.2D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787124D-01 + MO Center= 4.7D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.221172 10 C py 13 0.219417 2 C py - 27 0.189640 6 C px 3 -0.184562 1 C px - 45 -0.158324 10 C s 17 0.156791 2 C py + 30 0.415501 6 C s 45 -0.340967 10 C s + 6 -0.235981 1 C s 26 0.172382 6 C s + 25 -0.163619 6 C s 12 0.154021 2 C px + 40 0.111152 10 C s 41 -0.106488 10 C s + 34 0.095898 7 H s 36 0.093261 8 H s - Vector 11 Occ=2.000000D+00 E=-4.326073D-01 - MO Center= -2.3D-01, 2.2D-02, 1.9D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.201900D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.205812 10 C px 5 0.181169 1 C pz - 29 0.167460 6 C pz 23 0.152726 5 H s + 15 0.465621 2 C s 30 -0.282660 6 C s + 6 -0.187700 1 C s 45 -0.187587 10 C s + 27 -0.179078 6 C px 3 0.142111 1 C px + 43 -0.140121 10 C py 11 0.138528 2 C s + 10 -0.134470 2 C s 34 -0.127064 7 H s - Vector 12 Occ=2.000000D+00 E=-3.928440D-01 - MO Center= -6.9D-01, -5.2D-01, -9.2D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.514598D-01 + MO Center= 4.5D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.292142 1 C pz 9 0.233319 1 C pz - 19 -0.208798 3 H s 20 -0.197010 3 H s - 29 -0.159799 6 C pz + 28 0.225674 6 C py 3 -0.173363 1 C px + 34 -0.154900 7 H s 13 0.149912 2 C py + 32 0.144759 6 C py 12 0.134668 2 C px + 36 0.133705 8 H s 42 0.130023 10 C px + 35 -0.124118 7 H s 27 0.121095 6 C px - Vector 13 Occ=2.000000D+00 E=-3.734935D-01 - MO Center= -3.5D-01, 6.4D-02, 1.9D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.439753D-01 + MO Center= 1.5D-01, -1.9D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.261206 1 C py 42 0.224405 10 C px - 8 0.205462 1 C py 23 -0.183381 5 H s - 24 -0.178999 5 H s 51 0.167295 12 H s - 46 0.162661 10 C px 52 0.162166 12 H s + 4 0.197360 1 C py 27 0.196705 6 C px + 12 -0.176851 2 C px 42 -0.176916 10 C px + 23 -0.155362 5 H s 51 -0.145007 12 H s + 8 0.141446 1 C py 46 -0.130210 10 C px + 43 -0.127589 10 C py 30 0.126438 6 C s - Vector 14 Occ=2.000000D+00 E=-3.563084D-01 - MO Center= 4.6D-01, -3.5D-01, 1.2D-01, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.312786D-01 + MO Center= -5.3D-01, 2.1D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.211887 1 C px 28 0.212502 6 C py - 13 -0.201625 2 C py 37 0.198994 8 H s - 36 0.187317 8 H s 32 0.170054 6 C py - 43 0.163292 10 C py 7 0.160848 1 C px - 27 0.158757 6 C px 35 -0.151125 7 H s + 44 0.214340 10 C pz 5 0.199399 1 C pz + 48 0.157702 10 C pz 38 -0.151762 9 H s + 9 0.146081 1 C pz 39 -0.138397 9 H s + 19 -0.136264 3 H s 43 0.133465 10 C py + 4 0.132768 1 C py 14 0.131523 2 C pz - Vector 15 Occ=2.000000D+00 E=-3.239975D-01 - MO Center= 1.9D-01, 6.3D-02, 2.8D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.849438D-01 + MO Center= -7.4D-01, 1.7D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.270397 2 C px 16 0.204258 2 C px - 27 -0.188497 6 C px 28 0.177320 6 C py - 3 -0.174372 1 C px 29 0.162183 6 C pz - 50 0.152936 11 H s + 5 0.253084 1 C pz 44 -0.219427 10 C pz + 9 0.202436 1 C pz 19 -0.176437 3 H s + 48 -0.174579 10 C pz 38 0.168863 9 H s + 20 -0.160998 3 H s 43 -0.155644 10 C py + 21 0.150957 4 H s 39 0.151369 9 H s - Vector 16 Occ=2.000000D+00 E=-2.242715D-01 - MO Center= 1.2D-01, 6.6D-01, -8.1D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.693185D-01 + MO Center= -1.3D-01, -3.0D-01, 1.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376615 10 C pz 44 0.343513 10 C pz - 18 0.315354 2 C pz 14 0.282568 2 C pz - 33 -0.176038 6 C pz 29 -0.171410 6 C pz - 39 0.151471 9 H s + 42 0.209458 10 C px 4 0.208389 1 C py + 23 -0.187651 5 H s 24 -0.177384 5 H s + 8 0.166373 1 C py 46 0.162562 10 C px + 27 -0.149214 6 C px 51 0.149528 12 H s + 52 0.140927 12 H s 5 -0.138198 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.000669D-02 - MO Center= -7.8D-02, 5.4D-01, 1.6D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.644703D-01 + MO Center= 7.9D-02, 2.5D-01, -1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.657583 2 C pz 48 -0.593700 10 C pz - 20 0.449076 3 H s 39 0.385879 9 H s - 14 0.375394 2 C pz 44 -0.307332 10 C pz - 6 -0.211761 1 C s 9 0.161554 1 C pz - 37 -0.159127 8 H s + 12 0.233268 2 C px 42 -0.223830 10 C px + 3 -0.191117 1 C px 27 -0.188689 6 C px + 46 -0.188693 10 C px 7 -0.146908 1 C px + 16 0.145968 2 C px 51 -0.141101 12 H s + 50 0.138218 11 H s 52 -0.135409 12 H s - Vector 18 Occ=0.000000D+00 E= 1.071412D-01 - MO Center= 3.3D-01, -6.0D-01, -1.4D-01, r^2= 5.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.339087D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.188544 6 C s 6 0.995247 1 C s - 39 -0.878282 9 H s 35 -0.705995 7 H s - 24 -0.690389 5 H s 20 -0.477260 3 H s - 45 0.453035 10 C s 52 -0.445363 12 H s - 15 0.423476 2 C s 37 -0.423323 8 H s + 13 0.234013 2 C py 43 -0.214176 10 C py + 3 -0.194903 1 C px 47 -0.166296 10 C py + 17 0.161152 2 C py 4 -0.157692 1 C py + 35 0.156038 7 H s 37 -0.151493 8 H s + 7 -0.149472 1 C px 12 0.148631 2 C px - Vector 19 Occ=0.000000D+00 E= 1.495975D-01 - MO Center= 2.7D-01, 1.4D-01, 1.2D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.412472D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.949550 4 H s 37 0.873759 8 H s - 6 -0.820726 1 C s 39 -0.751739 9 H s - 52 0.667294 12 H s 45 -0.589318 10 C s - 31 -0.481220 6 C px 33 -0.483215 6 C pz - 32 -0.476009 6 C py 47 -0.446905 10 C py + 33 0.332579 6 C pz 29 0.306127 6 C pz + 18 0.274342 2 C pz 14 0.265369 2 C pz + 32 0.177739 6 C py 28 0.166232 6 C py + 13 0.151270 2 C py 17 0.147576 2 C py + 39 0.130698 9 H s 20 0.128514 3 H s - Vector 20 Occ=0.000000D+00 E= 1.657801D-01 - MO Center= 3.0D-01, 1.1D-01, 3.5D-02, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.569499D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.980090 11 H s 35 0.910628 7 H s - 39 -0.684866 9 H s 33 -0.656329 6 C pz - 37 -0.645396 8 H s 46 0.612515 10 C px - 32 0.557911 6 C py 52 -0.485868 12 H s - 7 0.421252 1 C px 31 0.342984 6 C px + 33 -0.556357 6 C pz 18 0.522403 2 C pz + 14 0.322141 2 C pz 17 0.309083 2 C py + 20 0.308599 3 H s 32 -0.305265 6 C py + 39 0.302287 9 H s 29 -0.294951 6 C pz + 22 -0.222018 4 H s 50 -0.206366 11 H s - Vector 21 Occ=0.000000D+00 E= 1.711981D-01 - MO Center= -3.9D-01, -1.0D-01, 8.0D-02, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.197109D-01 + MO Center= -2.1D-01, 5.2D-02, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.991412 5 H s 52 0.908172 12 H s - 22 -0.846260 4 H s 30 0.674003 6 C s - 39 -0.667960 9 H s 7 -0.643409 1 C px - 8 0.529499 1 C py 46 -0.531736 10 C px - 45 -0.511766 10 C s 9 -0.428832 1 C pz + 6 1.255171 1 C s 45 1.223449 10 C s + 52 -0.683627 12 H s 24 -0.664045 5 H s + 22 -0.659087 4 H s 30 0.648240 6 C s + 50 -0.640025 11 H s 20 -0.627708 3 H s + 39 -0.615874 9 H s 37 -0.545123 8 H s - Vector 22 Occ=0.000000D+00 E= 1.792317D-01 - MO Center= -5.8D-01, -5.9D-01, -7.1D-02, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.581681D-01 + MO Center= -1.1D-01, 2.3D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.849392 1 C s 20 -1.104101 3 H s - 24 -0.959122 5 H s 30 -0.947456 6 C s - 45 -0.649576 10 C s 37 0.528446 8 H s - 35 0.509819 7 H s 52 0.504602 12 H s - 22 -0.465110 4 H s 50 0.466999 11 H s + 52 -0.862444 12 H s 46 0.806864 10 C px + 24 -0.733015 5 H s 50 0.704850 11 H s + 22 0.674489 4 H s 39 0.630261 9 H s + 37 -0.580021 8 H s 20 0.530086 3 H s + 8 -0.488757 1 C py 7 0.447523 1 C px - Vector 23 Occ=0.000000D+00 E= 2.004398D-01 - MO Center= 9.1D-01, 2.6D-01, 1.7D-01, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.672302D-01 + MO Center= 4.7D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.448880 6 C s 45 -1.269353 10 C s - 37 -1.083819 8 H s 35 -0.907327 7 H s - 50 0.908872 11 H s 52 0.725878 12 H s - 33 0.668084 6 C pz 15 -0.444708 2 C s - 17 0.400165 2 C py 39 0.391397 9 H s + 35 1.050834 7 H s 37 -0.860346 8 H s + 32 0.676979 6 C py 24 0.626619 5 H s + 8 0.558072 1 C py 6 0.523865 1 C s + 45 -0.517364 10 C s 22 -0.440761 4 H s + 50 0.415358 11 H s 52 -0.394529 12 H s - Vector 24 Occ=0.000000D+00 E= 2.092583D-01 - MO Center= -1.1D+00, -4.7D-01, -1.8D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.836606D-01 + MO Center= -6.2D-01, 4.2D-02, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.320510 3 H s 9 1.174569 1 C pz - 22 -0.931275 4 H s 45 -0.797440 10 C s - 24 -0.643353 5 H s 39 -0.526095 9 H s - 15 0.474900 2 C s 50 0.469661 11 H s - 18 -0.405485 2 C pz 35 0.392980 7 H s + 6 1.712701 1 C s 45 -1.562744 10 C s + 24 -0.885137 5 H s 20 -0.827290 3 H s + 39 0.795613 9 H s 52 0.724616 12 H s + 50 0.710485 11 H s 22 -0.697014 4 H s + 37 0.284125 8 H s 7 -0.281349 1 C px - Vector 25 Occ=0.000000D+00 E= 2.350857D-01 - MO Center= -7.3D-02, 4.5D-02, 2.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.899271D-01 + MO Center= 4.7D-01, -2.5D-01, -4.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -0.981116 11 H s 32 0.963697 6 C py - 35 0.922396 7 H s 24 -0.880051 5 H s - 22 0.832687 4 H s 8 -0.742538 1 C py - 37 -0.725026 8 H s 46 -0.692883 10 C px - 52 0.608909 12 H s 30 0.564461 6 C s + 30 1.367369 6 C s 37 -0.865507 8 H s + 35 -0.819624 7 H s 39 0.806941 9 H s + 45 -0.808930 10 C s 52 0.575040 12 H s + 20 0.560480 3 H s 22 -0.542961 4 H s + 24 0.516141 5 H s 6 -0.472616 1 C s - Vector 26 Occ=0.000000D+00 E= 2.569231D-01 - MO Center= -2.1D-01, -3.4D-01, 8.6D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.004422D-01 + MO Center= -3.3D-01, -3.0D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.785069 2 C s 6 -1.191233 1 C s - 31 1.103560 6 C px 7 -0.929202 1 C px - 30 -0.921858 6 C s 8 -0.720404 1 C py - 45 -0.691804 10 C s 17 -0.680925 2 C py - 37 -0.513463 8 H s 47 0.414355 10 C py + 30 1.179928 6 C s 20 -0.906932 3 H s + 22 0.884420 4 H s 9 -0.870101 1 C pz + 35 -0.746262 7 H s 50 0.615974 11 H s + 37 -0.588010 8 H s 45 -0.544713 10 C s + 48 -0.508441 10 C pz 24 0.463029 5 H s - Vector 27 Occ=0.000000D+00 E= 3.382792D-01 - MO Center= 2.0D-01, 3.0D-01, 3.4D-03, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.055071D-01 + MO Center= -6.8D-01, 5.3D-01, -5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.218644 2 C px 46 -1.442475 10 C px - 30 -1.246270 6 C s 52 1.194653 12 H s - 31 1.054906 6 C px 50 -1.032827 11 H s - 6 0.997207 1 C s 8 0.909692 1 C py - 32 -0.899339 6 C py 7 0.786809 1 C px + 50 -1.103870 11 H s 39 1.076923 9 H s + 20 -0.895253 3 H s 48 0.845716 10 C pz + 22 0.807494 4 H s 9 -0.693513 1 C pz + 47 0.599225 10 C py 8 -0.361076 1 C py + 30 -0.286281 6 C s 52 -0.254992 12 H s - Vector 28 Occ=0.000000D+00 E= 4.050314D-01 - MO Center= 4.4D-02, 1.1D+00, 1.0D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.350308D-01 + MO Center= 2.4D-01, -6.4D-02, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.990237 2 C py 45 -2.927711 10 C s - 47 2.651382 10 C py 15 2.287606 2 C s - 7 0.849224 1 C px 31 -0.737514 6 C px - 6 0.558694 1 C s 37 0.553122 8 H s - 48 -0.523427 10 C pz 22 0.434944 4 H s + 52 -1.071222 12 H s 24 1.013560 5 H s + 46 0.855300 10 C px 37 0.746625 8 H s + 35 -0.724472 7 H s 8 0.658793 1 C py + 22 -0.619147 4 H s 50 0.547546 11 H s + 32 -0.469760 6 C py 7 -0.451449 1 C px - Vector 29 Occ=0.000000D+00 E= 6.493245D-01 - MO Center= -6.0D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.509073D-01 + MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.694999 6 C px 8 0.584514 1 C py - 27 -0.445920 6 C px 7 -0.426583 1 C px - 3 0.419214 1 C px 21 -0.350785 4 H s - 43 0.343918 10 C py 36 -0.334131 8 H s - 15 0.329924 2 C s 4 -0.308430 1 C py + 15 2.853378 2 C s 6 -1.136315 1 C s + 45 -1.042102 10 C s 7 -0.971447 1 C px + 47 0.922046 10 C py 30 -0.712201 6 C s + 16 -0.601528 2 C px 8 -0.545055 1 C py + 48 -0.467929 10 C pz 18 -0.353768 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.453306D-01 + MO Center= 2.7D-01, -1.7D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.795686 2 C py 7 1.291795 1 C px + 16 1.287140 2 C px 32 -1.166394 6 C py + 37 1.131969 8 H s 45 -1.132096 10 C s + 47 1.121646 10 C py 6 1.115348 1 C s + 35 -1.084872 7 H s 18 -0.790643 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.337884D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.882349 6 C s 16 -2.593721 2 C px + 31 -2.405178 6 C px 15 -2.322272 2 C s + 17 1.217880 2 C py 32 1.192793 6 C py + 18 -1.181039 2 C pz 33 -1.041616 6 C pz + 8 -0.854907 1 C py 46 0.812636 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.496346D-01 + MO Center= -3.8D-01, 7.6D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.597396 10 C px 8 0.560214 1 C py + 42 0.458590 10 C px 4 -0.442155 1 C py + 9 -0.377447 1 C pz 23 0.370544 5 H s + 51 0.353315 12 H s 27 -0.314999 6 C px + 47 -0.296638 10 C py 5 0.273810 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.906620D-01 + MO Center= -2.6D-01, -4.4D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.034977 1 C px 3 -0.671840 1 C px + 32 -0.607497 6 C py 16 0.527510 2 C px + 46 -0.454349 10 C px 31 -0.409510 6 C px + 47 0.404402 10 C py 48 -0.370235 10 C pz + 6 0.313268 1 C s 34 -0.304663 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.009035D-01 + MO Center= 3.4D-01, -8.7D-02, 3.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.758217 10 C py 29 -0.584996 6 C pz + 9 0.564288 1 C pz 33 0.503209 6 C pz + 43 -0.429872 10 C py 16 -0.405088 2 C px + 14 -0.394228 2 C pz 17 0.335807 2 C py + 15 0.277426 2 C s 49 -0.272808 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.134070D-01 + MO Center= 1.4D-01, 2.0D-01, -3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.721769 10 C py 16 0.707708 2 C px + 48 0.681590 10 C pz 15 -0.646394 2 C s + 8 0.607684 1 C py 7 0.515896 1 C px + 43 0.496238 10 C py 44 -0.466217 10 C pz + 18 0.438568 2 C pz 30 -0.431458 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.678676D-01 + MO Center= -3.7D-01, 1.2D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.896166 10 C pz 9 0.839566 1 C pz + 8 0.565354 1 C py 44 0.548046 10 C pz + 47 -0.512010 10 C py 5 -0.496584 1 C pz + 19 0.345791 3 H s 38 -0.344483 9 H s + 4 -0.338026 1 C py 21 -0.303904 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.120707D-01 + MO Center= 6.8D-01, -3.4D-01, 3.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.791834 6 C pz 29 -0.698368 6 C pz + 32 0.499848 6 C py 28 -0.445035 6 C py + 17 -0.418051 2 C py 16 0.363617 2 C px + 14 0.346789 2 C pz 48 -0.339962 10 C pz + 18 -0.288644 2 C pz 30 -0.285957 6 C s + + Vector 35 Occ=0.000000D+00 E= 8.411482D-01 + MO Center= 1.8D-01, -1.7D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.984502 2 C py 47 0.755056 10 C py + 13 -0.647430 2 C py 16 0.630635 2 C px + 7 0.581051 1 C px 48 -0.510366 10 C pz + 8 0.480680 1 C py 34 0.455749 7 H s + 23 0.365667 5 H s 18 -0.354817 2 C pz + + Vector 36 Occ=0.000000D+00 E= 8.506860D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.662564 8 H s 31 -0.602649 6 C px + 7 -0.596597 1 C px 12 0.532453 2 C px + 34 0.511352 7 H s 30 -0.508615 6 C s + 27 0.454796 6 C px 46 -0.361408 10 C px + 16 -0.341257 2 C px 17 -0.325363 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.921533D-01 + MO Center= -6.6D-02, -6.8D-02, 7.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.483547 2 C pz 16 1.329339 2 C px + 30 -1.151314 6 C s 9 -1.055443 1 C pz + 46 -0.805120 10 C px 45 0.721293 10 C s + 6 0.688995 1 C s 48 -0.633780 10 C pz + 14 -0.556299 2 C pz 24 0.495508 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.351737D-01 + MO Center= -1.6D-01, -7.4D-03, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.178970 2 C px 8 1.147982 1 C py + 17 -1.020026 2 C py 48 0.954848 10 C pz + 46 -0.883735 10 C px 30 -0.847107 6 C s + 9 0.757221 1 C pz 22 -0.706618 4 H s + 50 -0.708766 11 H s 47 0.700223 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.736342D-01 + MO Center= -5.7D-01, 1.3D-01, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962855 2 C px 30 -0.794655 6 C s + 18 0.590917 2 C pz 19 0.504678 3 H s + 38 0.497670 9 H s 8 0.485710 1 C py + 21 0.480836 4 H s 46 -0.473850 10 C px + 17 -0.471480 2 C py 49 0.472414 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.944839D-01 + MO Center= 1.4D-01, -7.2D-02, -8.5D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.339065 10 C px 17 -1.042897 2 C py + 8 0.860235 1 C py 16 -0.821700 2 C px + 52 -0.818030 12 H s 9 -0.771028 1 C pz + 24 0.759720 5 H s 6 -0.733201 1 C s + 35 0.698697 7 H s 37 -0.701326 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042334D+00 + MO Center= -5.8D-01, 1.1D-01, -3.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.761838 3 H s 18 0.693383 2 C pz + 39 0.613022 9 H s 19 -0.598105 3 H s + 50 -0.595063 11 H s 38 -0.544929 9 H s + 49 0.510853 11 H s 21 0.502831 4 H s + 22 -0.475886 4 H s 37 -0.437551 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.053881D+00 + MO Center= 7.3D-01, -4.8D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.411409 6 C py 35 1.264314 7 H s + 37 -1.216414 8 H s 31 0.850944 6 C px + 46 -0.776284 10 C px 22 0.700424 4 H s + 28 -0.702875 6 C py 8 -0.583597 1 C py + 33 -0.552185 6 C pz 52 0.543137 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079191D+00 + MO Center= -7.9D-01, 2.9D-01, -7.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.066836 9 H s 20 1.003651 3 H s + 50 0.848329 11 H s 22 -0.806137 4 H s + 38 0.682131 9 H s 19 -0.607317 3 H s + 9 0.554031 1 C pz 48 -0.523112 10 C pz + 49 -0.494910 11 H s 21 0.463901 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088734D+00 + MO Center= -2.6D-01, -2.6D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.841147 5 H s 24 -0.651372 5 H s + 51 -0.650951 12 H s 32 -0.620419 6 C py + 31 -0.503707 6 C px 46 0.478709 10 C px + 17 -0.464218 2 C py 52 0.417690 12 H s + 7 -0.414160 1 C px 16 -0.415388 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.112688D+00 + MO Center= 3.9D-01, -6.1D-02, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.915622 5 H s 52 0.908461 12 H s + 51 -0.810332 12 H s 23 -0.675686 5 H s + 31 0.642401 6 C px 37 -0.642393 8 H s + 35 -0.621319 7 H s 30 0.432466 6 C s + 6 -0.416992 1 C s 27 -0.406829 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147817D+00 + MO Center= -5.9D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884854 12 H s 47 0.856781 10 C py + 8 0.752474 1 C py 24 0.727190 5 H s + 46 0.608193 10 C px 50 -0.556609 11 H s + 6 -0.549715 1 C s 45 0.550263 10 C s + 49 0.511656 11 H s 21 -0.486130 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.166577D+00 + MO Center= 1.7D-01, -2.1D-01, 2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.725472 2 C px 30 -1.655766 6 C s + 31 1.400573 6 C px 17 -1.376847 2 C py + 18 1.269158 2 C pz 35 -0.722030 7 H s + 45 0.721742 10 C s 15 0.701490 2 C s + 37 -0.696912 8 H s 32 -0.672374 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425782D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.303561 6 C s 26 -1.253712 6 C s + 11 -0.928217 2 C s 15 0.896091 2 C s + 16 -0.819147 2 C px 37 -0.622630 8 H s + 35 -0.595054 7 H s 2 -0.540653 1 C s + 41 -0.541865 10 C s 45 0.542543 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511490D+00 + MO Center= 6.4D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082361 2 C py 32 -2.236300 6 C py + 16 2.210276 2 C px 45 -1.500094 10 C s + 31 -1.399336 6 C px 18 -1.331176 2 C pz + 6 1.315799 1 C s 33 1.000129 6 C pz + 7 0.837529 1 C px 35 -0.792397 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745742D+00 + MO Center= 4.5D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.696237 6 C s 6 -2.044013 1 C s + 45 -1.810843 10 C s 16 -1.791232 2 C px + 15 -1.754471 2 C s 26 -1.301450 6 C s + 41 0.968115 10 C s 2 0.938868 1 C s + 31 -0.869732 6 C px 11 0.705523 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909061D+00 + MO Center= 6.8D-02, -5.2D-02, 3.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.974232 2 C s 45 -2.810762 10 C s + 6 -2.520624 1 C s 30 -2.219174 6 C s + 11 -1.633708 2 C s 41 0.995601 10 C s + 2 0.889614 1 C s 7 -0.586338 1 C px + 31 0.580686 6 C px 26 0.489892 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036085D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.144220 1 C s 45 -3.920789 10 C s + 17 2.168420 2 C py 16 1.613680 2 C px + 2 -1.530890 1 C s 41 1.458845 10 C s + 18 -0.924156 2 C pz 32 -0.843308 6 C py + 7 0.763239 1 C px 47 0.717265 10 C py center of mass -------------- - x = -0.03273330 y = 0.09433212 z = 0.12483683 + x = 0.16331542 y = -0.23448756 z = 0.10471864 moments of inertia (a.u.) ------------------ - 196.292827231298 -11.478405113653 13.926755707681 - -11.478405113653 210.017733418142 8.507806051396 - 13.926755707681 8.507806051396 379.521468917157 + 213.193968803659 -22.453922849054 -22.920033548930 + -22.453922849054 250.711779051915 77.445840701443 + -22.920033548930 77.445840701443 341.655477459613 Multipole analysis of the density --------------------------------- @@ -123893,19 +212253,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.080125 0.592650 0.592650 -1.265425 - 1 0 1 0 -0.209777 -1.036738 -1.036738 1.863700 - 1 0 0 1 -0.100189 -1.727732 -1.727732 3.355276 + 1 1 0 0 -0.156265 -2.126963 -2.126963 4.097661 + 1 0 1 0 0.050018 3.532570 3.532570 -7.015122 + 1 0 0 1 -0.125385 -1.334039 -1.334039 2.542694 - 2 2 0 0 -18.976698 -73.690058 -73.690058 128.403417 - 2 1 1 0 0.332560 -3.757239 -3.757239 7.847038 - 2 1 0 1 0.177036 4.423425 4.423425 -8.669815 - 2 0 2 0 -19.716449 -68.531570 -68.531570 117.346691 - 2 0 1 1 -0.677636 2.548299 2.548299 -5.774233 - 2 0 0 2 -20.972311 -16.802566 -16.802566 12.632820 + 2 2 0 0 -19.090653 -71.347630 -71.347630 123.604607 + 2 1 1 0 0.277049 -6.907209 -6.907209 14.091467 + 2 1 0 1 0.112959 -6.963966 -6.963966 14.040891 + 2 0 2 0 -19.379282 -60.658251 -60.658251 101.937219 + 2 0 1 1 -0.734015 24.329476 24.329476 -49.392967 + 2 0 0 2 -20.467914 -31.531011 -31.531011 42.594107 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -123926,28 +212347,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.442343 -1.287551 0.311710 0.002262 -0.004538 -0.005190 - 2 C -0.048559 0.299381 0.394963 0.007626 -0.009721 -0.013692 - 3 H -2.895627 -1.938505 -1.623822 -0.004838 -0.004366 -0.003381 - 4 H -4.002577 -0.131703 0.981009 0.007791 0.001589 -0.001629 - 5 H -2.263502 -2.998603 1.470701 0.000897 -0.003471 -0.002311 - 6 C 2.307726 -1.216383 -0.054468 0.006795 -0.008720 0.012581 - 7 H 2.351737 -3.060521 0.941578 0.003947 -0.004755 0.021916 - 8 H 4.074440 -0.201673 0.302778 0.003839 -0.001891 0.000505 - 9 H 1.647888 -0.829616 -2.055881 -0.043395 0.050559 0.005999 - 10 C 0.089142 2.777405 -0.044593 0.004642 -0.003775 -0.016765 - 11 H -1.559947 3.960115 0.033779 0.004308 -0.006767 0.005046 - 12 H 1.946365 3.627090 -0.340539 0.006127 -0.004143 -0.003079 + 1 C -2.256810 -1.551783 0.369757 -0.000093 0.000553 -0.000155 + 2 C 0.310840 -0.291273 0.254859 -0.000617 0.000541 0.001032 + 3 H -2.863175 -2.057059 -1.551388 0.000527 0.000464 -0.000145 + 4 H -3.690330 -0.263548 1.137021 -0.000737 -0.000033 -0.000925 + 5 H -2.212928 -3.269045 1.515827 0.000145 0.000556 -0.000557 + 6 C 2.417346 -1.317081 1.181301 -0.000400 0.000160 -0.000610 + 7 H 2.434185 -3.120248 2.155499 0.000867 0.000228 -0.000818 + 8 H 4.226032 -0.380671 0.935641 -0.000773 0.000418 -0.001701 + 9 H -0.014928 1.656661 -3.229019 0.001429 -0.004193 0.002243 + 10 C 0.372924 2.139489 -1.250201 -0.000247 -0.000045 0.001197 + 11 H -1.067736 3.484670 -0.606143 0.000549 0.001036 0.000394 + 12 H 2.220740 3.058004 -1.149044 -0.000650 0.000317 0.000047 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.32380474228646 + neb: final energy -156.37229718008427 neb: running bead 5 NWChem DFT Module @@ -123957,6 +212378,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -123973,9 +212404,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -124004,7 +212435,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -124016,316 +212447,570 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 874.7 - Time prior to 1st pass: 874.7 + Time after variat. SCF: 139.3 + Time prior to 1st pass: 139.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214458 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.944D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143687 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2317119394 -2.77D+02 1.59D-04 2.45D-05 875.3 - d= 0,ls=0.0,diis 2 -156.2317174176 -5.48D-06 4.46D-05 1.15D-06 875.7 - d= 0,ls=0.0,diis 3 -156.2317172316 1.86D-07 2.91D-05 2.69D-06 876.0 - d= 0,ls=0.0,diis 4 -156.2317175849 -3.53D-07 7.93D-06 1.51D-07 876.3 - d= 0,ls=0.0,diis 5 -156.2317176049 -2.00D-08 2.20D-06 1.05D-08 876.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2317176064 -1.53D-09 5.56D-07 5.00D-10 876.9 - d= 0,ls=0.0,diis 7 -156.2317176065 -7.76D-11 3.05D-07 4.62D-11 877.1 + d= 0,ls=0.0,diis 1 -156.3726584467 -2.76D+02 3.46D-06 2.95D-08 139.4 + d= 0,ls=0.0,diis 2 -156.3726584527 -5.98D-09 1.06D-06 1.03D-09 139.4 - Total DFT energy = -156.231717606511 - One electron energy = -446.305668213502 - Coulomb energy = 194.306891796142 - Exchange-Corr. energy = -24.529263828850 - Nuclear repulsion energy = 120.296322639698 + Total DFT energy = -156.372658452689 + One electron energy = -444.651304569037 + Coulomb energy = 193.591637533831 + Exchange-Corr. energy = -24.590088362095 + Nuclear repulsion energy = 119.277096944612 - Numeric. integr. density = 31.999984249711 + Numeric. integr. density = 31.999994793209 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009044D+01 - MO Center= 4.8D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013005D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985555 10 C s + 10 0.985530 2 C s 11 0.109969 2 C s + 15 -0.094840 2 C s 30 0.032897 6 C s - Vector 5 Occ=2.000000D+00 E=-8.429370D-01 - MO Center= 1.2D-01, 5.6D-02, -3.5D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011314D+01 + MO Center= -1.1D+00, -6.3D-01, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.450100 2 C s 30 0.187731 6 C s - 10 -0.173438 2 C s 6 0.167588 1 C s - 11 0.163730 2 C s + 1 0.936429 1 C s 40 -0.309967 10 C s + 2 0.107597 1 C s 6 -0.092359 1 C s + 41 -0.037534 10 C s 45 0.037237 10 C s - Vector 6 Occ=2.000000D+00 E=-7.035161D-01 - MO Center= -8.0D-01, -4.7D-01, 1.1D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011227D+01 + MO Center= 5.8D-02, 9.4D-01, -5.9D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574628 1 C s 30 -0.203318 6 C s - 1 -0.188585 1 C s 2 0.178730 1 C s + 40 0.936036 10 C s 1 0.308840 1 C s + 41 0.106058 10 C s 45 -0.086676 10 C s + 2 0.033092 1 C s - Vector 7 Occ=2.000000D+00 E=-6.661733D-01 - MO Center= 4.3D-01, 4.1D-01, 5.4D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010160D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413002 10 C s 30 0.403984 6 C s - 13 -0.200903 2 C py 41 -0.161906 10 C s - 40 0.158056 10 C s + 25 0.985093 6 C s 26 0.106429 6 C s + 30 -0.080851 6 C s 15 0.025123 2 C s - Vector 8 Occ=2.000000D+00 E=-5.307250D-01 - MO Center= 4.8D-01, 1.2D-01, 8.0D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030712D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.460508 2 C s 30 -0.327416 6 C s - 45 -0.301451 10 C s 6 -0.164029 1 C s - 27 -0.159939 6 C px + 15 0.333459 2 C s 6 0.240265 1 C s + 45 0.239264 10 C s 30 0.198021 6 C s + 11 0.171512 2 C s 10 -0.161976 2 C s + 26 0.113089 6 C s 25 -0.102420 6 C s + 40 -0.100292 10 C s 1 -0.099517 1 C s - Vector 9 Occ=2.000000D+00 E=-4.761838D-01 - MO Center= -1.3D-01, -1.5D-01, 2.4D-03, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.901265D-01 + MO Center= -5.2D-01, 2.1D-02, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.178229 2 C px 42 0.170711 10 C px - 15 -0.166689 2 C s 28 0.153547 6 C py - 3 -0.152190 1 C px + 6 0.487563 1 C s 45 -0.433072 10 C s + 1 -0.159839 1 C s 2 0.151205 1 C s + 40 0.141744 10 C s 41 -0.133649 10 C s + 13 -0.101693 2 C py 23 0.097018 5 H s + 12 -0.092510 2 C px 19 0.090697 3 H s - Vector 10 Occ=2.000000D+00 E=-4.493965D-01 - MO Center= -5.5D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787172D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.207268 2 C py 43 -0.200237 10 C py - 27 0.192875 6 C px 45 -0.185333 10 C s - 4 0.181110 1 C py 17 0.166930 2 C py - 3 -0.156735 1 C px + 30 0.415810 6 C s 45 -0.334039 10 C s + 6 -0.245539 1 C s 26 0.172439 6 C s + 25 -0.163569 6 C s 12 0.155193 2 C px + 40 0.108983 10 C s 41 -0.104500 10 C s + 34 0.095399 7 H s 36 0.093688 8 H s - Vector 11 Occ=2.000000D+00 E=-4.317483D-01 - MO Center= -6.2D-01, -2.2D-01, 4.1D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.207100D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.280330 1 C pz 9 0.220851 1 C pz - 19 -0.155347 3 H s 42 0.152429 10 C px + 15 0.464102 2 C s 30 -0.283062 6 C s + 6 -0.188369 1 C s 45 -0.184598 10 C s + 27 -0.178894 6 C px 3 0.140846 1 C px + 43 -0.139453 10 C py 11 0.138686 2 C s + 10 -0.134477 2 C s 34 -0.127992 7 H s - Vector 12 Occ=2.000000D+00 E=-3.841488D-01 - MO Center= -5.5D-01, 5.8D-04, 6.3D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513193D-01 + MO Center= 4.5D-01, -2.8D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.233871 10 C py 13 0.225095 2 C py - 4 -0.203747 1 C py 21 -0.175809 4 H s - 22 -0.171554 4 H s 8 -0.161263 1 C py + 28 0.222818 6 C py 3 -0.174710 1 C px + 13 0.153730 2 C py 34 -0.151757 7 H s + 32 0.143646 6 C py 36 0.135073 8 H s + 12 0.131047 2 C px 42 0.129913 10 C px + 27 0.125498 6 C px 35 -0.121860 7 H s - Vector 13 Occ=2.000000D+00 E=-3.760236D-01 - MO Center= 9.5D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.439107D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.245807 10 C px 4 0.183333 1 C py - 28 -0.179493 6 C py 46 0.179343 10 C px - 51 0.151712 12 H s + 4 0.198307 1 C py 27 0.194898 6 C px + 12 -0.179638 2 C px 42 -0.178025 10 C px + 23 -0.156015 5 H s 51 -0.144345 12 H s + 8 0.142228 1 C py 46 -0.130960 10 C px + 30 0.123826 6 C s 43 -0.124204 10 C py - Vector 14 Occ=2.000000D+00 E=-3.596816D-01 - MO Center= 1.9D-01, -1.4D-01, 1.1D-01, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.300691D-01 + MO Center= -5.6D-01, 1.8D-01, -3.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.214241 1 C px 7 0.168027 1 C px - 37 0.167432 8 H s 28 0.161405 6 C py - 13 -0.157254 2 C py 12 -0.153897 2 C px - 36 0.153207 8 H s + 5 0.208242 1 C pz 44 0.209155 10 C pz + 48 0.154622 10 C pz 9 0.152814 1 C pz + 38 -0.144898 9 H s 19 -0.141256 3 H s + 14 0.133459 2 C pz 39 -0.133242 9 H s + 4 0.131745 1 C py 21 0.132007 4 H s - Vector 15 Occ=2.000000D+00 E=-3.392470D-01 - MO Center= 1.1D-01, -5.2D-02, -3.6D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.841053D-01 + MO Center= -7.2D-01, 2.3D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.236837 2 C px 39 -0.191969 9 H s - 27 -0.177342 6 C px 16 0.175680 2 C px - 14 0.173719 2 C pz 28 0.155620 6 C py - 18 0.150867 2 C pz + 5 0.243960 1 C pz 44 -0.229524 10 C pz + 9 0.195193 1 C pz 48 -0.182701 10 C pz + 38 0.173224 9 H s 19 -0.169741 3 H s + 39 0.157514 9 H s 20 -0.154166 3 H s + 43 -0.154286 10 C py 21 0.152414 4 H s - Vector 16 Occ=2.000000D+00 E=-1.759226D-01 - MO Center= 5.2D-01, 4.3D-01, -1.5D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.692954D-01 + MO Center= 2.7D-02, -8.3D-02, 7.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.429080 10 C pz 33 0.391292 6 C pz - 44 -0.340499 10 C pz 29 0.292439 6 C pz - 18 -0.193414 2 C pz 30 -0.175317 6 C s - 39 -0.172638 9 H s + 42 0.244394 10 C px 4 0.199218 1 C py + 46 0.192067 10 C px 23 -0.173218 5 H s + 51 0.171880 12 H s 24 -0.164008 5 H s + 52 0.161943 12 H s 8 0.157001 1 C py + 28 -0.151561 6 C py 5 -0.124910 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.202046D-02 - MO Center= 2.2D-01, 3.7D-01, -7.2D-02, r^2= 2.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.653261D-01 + MO Center= -7.0D-02, 1.7D-02, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.615763 2 C pz 48 -0.548979 10 C pz - 30 0.429139 6 C s 33 -0.363651 6 C pz - 14 0.340706 2 C pz 20 0.298458 3 H s - 44 -0.299340 10 C pz 45 0.290378 10 C s - 29 -0.209170 6 C pz 35 -0.192972 7 H s + 12 0.231705 2 C px 27 -0.207178 6 C px + 3 -0.202844 1 C px 42 -0.184378 10 C px + 46 -0.157570 10 C px 7 -0.156138 1 C px + 16 0.145432 2 C px 50 0.124771 11 H s + 22 0.114832 4 H s 31 -0.114129 6 C px - Vector 18 Occ=0.000000D+00 E= 3.465480D-02 - MO Center= 4.6D-01, -2.4D-01, -7.3D-01, r^2= 2.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.338921D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.229117 9 H s 30 -0.541667 6 C s - 18 0.473207 2 C pz 20 0.425519 3 H s - 33 0.390458 6 C pz 6 -0.323563 1 C s - 15 -0.301930 2 C s 38 0.235821 9 H s - 35 0.218458 7 H s 14 0.212558 2 C pz + 13 0.228594 2 C py 43 -0.214532 10 C py + 3 -0.200270 1 C px 47 -0.167314 10 C py + 17 0.157368 2 C py 4 -0.155379 1 C py + 12 0.155137 2 C px 7 -0.153642 1 C px + 35 0.153775 7 H s 37 -0.153690 8 H s - Vector 19 Occ=0.000000D+00 E= 1.286365D-01 - MO Center= -3.4D-01, -1.4D-01, 2.7D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.414025D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.383908 1 C s 22 -0.855891 4 H s - 24 -0.851761 5 H s 37 -0.650873 8 H s - 52 -0.653396 12 H s 45 0.597495 10 C s - 30 0.540563 6 C s 47 0.503049 10 C py - 50 -0.487409 11 H s 35 -0.477962 7 H s + 33 0.331910 6 C pz 29 0.305564 6 C pz + 18 0.271272 2 C pz 14 0.263227 2 C pz + 32 0.177990 6 C py 28 0.165800 6 C py + 13 0.155286 2 C py 17 0.151463 2 C py + 39 0.129522 9 H s 20 0.128331 3 H s - Vector 20 Occ=0.000000D+00 E= 1.609194D-01 - MO Center= 1.8D-01, -7.1D-01, 3.2D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.524140D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.096093 7 H s 32 0.825475 6 C py - 37 -0.793118 8 H s 8 0.769359 1 C py - 24 0.766194 5 H s 22 -0.693150 4 H s - 6 0.567168 1 C s 15 -0.414648 2 C s - 33 -0.366109 6 C pz 52 -0.324426 12 H s + 33 -0.555895 6 C pz 18 0.519511 2 C pz + 14 0.320467 2 C pz 17 0.312320 2 C py + 32 -0.303785 6 C py 39 0.299341 9 H s + 20 0.294694 3 H s 29 -0.295787 6 C pz + 22 -0.229722 4 H s 50 -0.215027 11 H s - Vector 21 Occ=0.000000D+00 E= 1.645732D-01 - MO Center= -7.2D-01, 2.1D-01, 2.7D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.199515D-01 + MO Center= -2.1D-01, 5.1D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.926546 4 H s 50 0.892459 11 H s - 24 -0.877701 5 H s 7 0.799729 1 C px - 52 -0.756362 12 H s 46 0.705392 10 C px - 8 -0.496920 1 C py 6 0.473344 1 C s - 30 -0.381987 6 C s 16 0.359972 2 C px + 6 1.253332 1 C s 45 1.227078 10 C s + 52 -0.692232 12 H s 24 -0.668846 5 H s + 22 -0.652835 4 H s 30 0.652170 6 C s + 50 -0.638852 11 H s 20 -0.627328 3 H s + 39 -0.610965 9 H s 37 -0.545119 8 H s - Vector 22 Occ=0.000000D+00 E= 1.766381D-01 - MO Center= -2.6D-01, -2.2D-01, -1.6D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.584506D-01 + MO Center= -1.1D-01, 2.5D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.640705 1 C s 20 -1.155882 3 H s - 52 0.783396 12 H s 30 -0.777176 6 C s - 37 0.736838 8 H s 45 -0.713923 10 C s - 24 -0.653005 5 H s 22 -0.531940 4 H s - 35 0.429143 7 H s 31 -0.404719 6 C px + 52 -0.859003 12 H s 46 0.813792 10 C px + 24 -0.721445 5 H s 50 0.711318 11 H s + 22 0.671639 4 H s 39 0.638755 9 H s + 37 -0.588200 8 H s 20 0.544608 3 H s + 8 -0.486871 1 C py 7 0.450292 1 C px - Vector 23 Occ=0.000000D+00 E= 1.987313D-01 - MO Center= 7.2D-01, -1.1D-01, 1.5D-01, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.666183D-01 + MO Center= 4.6D-01, -5.8D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.717297 6 C s 37 -1.007454 8 H s - 45 -0.996838 10 C s 35 -0.959627 7 H s - 50 0.701999 11 H s 52 0.655656 12 H s - 15 -0.649410 2 C s 20 -0.605993 3 H s - 9 -0.524450 1 C pz 22 0.387411 4 H s + 35 1.052005 7 H s 37 -0.846565 8 H s + 32 0.674039 6 C py 24 0.607962 5 H s + 6 0.560329 1 C s 45 -0.557603 10 C s + 8 0.545920 1 C py 22 -0.452188 4 H s + 20 -0.426802 3 H s 50 0.395732 11 H s - Vector 24 Occ=0.000000D+00 E= 2.059442D-01 - MO Center= -9.1D-01, 1.6D-01, -1.3D-01, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.835611D-01 + MO Center= -6.0D-01, 3.9D-02, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.380187 10 C s 20 -1.181385 3 H s - 9 -1.081171 1 C pz 50 -0.860988 11 H s - 22 0.774795 4 H s 24 0.661313 5 H s - 52 -0.659387 12 H s 15 -0.475223 2 C s - 18 0.438229 2 C pz 39 0.388043 9 H s + 6 1.689957 1 C s 45 -1.561804 10 C s + 24 -0.905848 5 H s 20 -0.810288 3 H s + 39 0.791689 9 H s 52 0.739953 12 H s + 50 0.701179 11 H s 22 -0.680832 4 H s + 37 0.300230 8 H s 7 -0.286787 1 C px - Vector 25 Occ=0.000000D+00 E= 2.404904D-01 - MO Center= -3.1D-01, 2.7D-02, 1.7D-01, r^2= 4.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.904838D-01 + MO Center= 5.5D-01, -3.1D-01, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.487626 2 C s 7 -0.979629 1 C px - 6 -0.952657 1 C s 50 0.912402 11 H s - 30 -0.798118 6 C s 45 -0.757140 10 C s - 31 0.744224 6 C px 46 0.678292 10 C px - 24 0.565119 5 H s 32 -0.511955 6 C py + 30 1.441156 6 C s 37 -0.887671 8 H s + 35 -0.870423 7 H s 45 -0.827654 10 C s + 39 0.761683 9 H s 52 0.597289 12 H s + 24 0.543014 5 H s 20 0.526609 3 H s + 6 -0.507232 1 C s 22 -0.506760 4 H s - Vector 26 Occ=0.000000D+00 E= 2.438584D-01 - MO Center= 2.1D-01, -9.2D-02, 2.6D-01, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 2.000429D-01 + MO Center= -4.2D-01, -2.6D-01, 1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.279543 2 C s 35 1.004884 7 H s - 37 -1.000920 8 H s 8 -0.923154 1 C py - 32 0.807324 6 C py 22 0.782441 4 H s - 6 -0.717630 1 C s 52 0.687842 12 H s - 50 -0.673575 11 H s 31 0.599951 6 C px + 30 1.100287 6 C s 20 -0.936014 3 H s + 22 0.897629 4 H s 9 -0.890485 1 C pz + 35 -0.700108 7 H s 50 0.654067 11 H s + 37 -0.543556 8 H s 48 -0.537315 10 C pz + 39 -0.492484 9 H s 45 -0.493756 10 C s - Vector 27 Occ=0.000000D+00 E= 3.438448D-01 - MO Center= 3.1D-01, 1.8D-01, 7.0D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.046819D-01 + MO Center= -7.0D-01, 5.5D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.307867 2 C px 30 -1.352939 6 C s - 46 -1.336241 10 C px 32 -1.197442 6 C py - 15 1.087741 2 C s 31 1.043606 6 C px - 52 1.018709 12 H s 50 -0.997496 11 H s - 6 0.940715 1 C s 7 0.852194 1 C px + 50 -1.111131 11 H s 39 1.069779 9 H s + 20 -0.874142 3 H s 48 0.843583 10 C pz + 22 0.834178 4 H s 9 -0.681383 1 C pz + 47 0.597765 10 C py 8 -0.388785 1 C py + 30 -0.265431 6 C s 35 0.224652 7 H s - Vector 28 Occ=0.000000D+00 E= 3.948663D-01 - MO Center= 1.4D-01, 9.2D-01, -2.6D-02, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 2.349868D-01 + MO Center= 2.6D-01, -4.7D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.825580 2 C py 45 -2.432072 10 C s - 47 2.346485 10 C py 15 1.564612 2 C s - 31 -1.150564 6 C px 37 0.741087 8 H s - 7 0.704602 1 C px 30 0.676324 6 C s - 52 -0.491162 12 H s 48 -0.482975 10 C pz + 52 -1.088088 12 H s 24 1.004303 5 H s + 46 0.871556 10 C px 37 0.767912 8 H s + 35 -0.696061 7 H s 8 0.637580 1 C py + 22 -0.606548 4 H s 50 0.536524 11 H s + 7 -0.474781 1 C px 32 -0.470378 6 C py - Vector 29 Occ=0.000000D+00 E= 6.447465D-01 - MO Center= -1.6D-01, -4.2D-01, 2.2D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.495166D-01 + MO Center= -2.5D-01, -7.1D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.505934 1 C px 8 -0.481881 1 C py - 31 -0.451204 6 C px 3 -0.439829 1 C px - 47 0.441186 10 C py 43 -0.407393 10 C py - 27 0.388495 6 C px 21 0.366451 4 H s - 32 -0.343274 6 C py 39 0.315056 9 H s + 15 2.845699 2 C s 6 -1.141644 1 C s + 45 -1.034903 10 C s 7 -0.951375 1 C px + 47 0.908724 10 C py 30 -0.696084 6 C s + 16 -0.601634 2 C px 8 -0.563197 1 C py + 48 -0.505913 10 C pz 18 -0.341645 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449444D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.795306 2 C py 7 1.295565 1 C px + 16 1.267120 2 C px 32 -1.151783 6 C py + 37 1.124718 8 H s 6 1.115261 1 C s + 45 -1.108772 10 C s 47 1.113180 10 C py + 35 -1.082979 7 H s 18 -0.796718 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.344635D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.866865 6 C s 16 -2.588195 2 C px + 31 -2.396292 6 C px 15 -2.322373 2 C s + 17 1.200918 2 C py 18 -1.193980 2 C pz + 32 1.189736 6 C py 33 -1.071556 6 C pz + 8 -0.853123 1 C py 46 0.810900 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.493430D-01 + MO Center= -3.7D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.605726 10 C px 8 0.561725 1 C py + 42 0.461597 10 C px 4 -0.441114 1 C py + 9 -0.377132 1 C pz 23 0.370887 5 H s + 51 0.353696 12 H s 27 -0.314950 6 C px + 47 -0.279005 10 C py 5 0.273424 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910294D-01 + MO Center= -2.0D-01, -3.6D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.001916 1 C px 3 -0.648171 1 C px + 32 -0.613765 6 C py 47 0.486360 10 C py + 16 0.468530 2 C px 46 -0.449337 10 C px + 31 -0.408661 6 C px 48 -0.375199 10 C pz + 43 -0.325598 10 C py 34 -0.311067 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.005687D-01 + MO Center= 3.1D-01, -1.5D-01, 6.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.687507 10 C py 29 -0.578587 6 C pz + 9 0.558095 1 C pz 33 0.484279 6 C pz + 16 -0.408253 2 C px 14 -0.406156 2 C pz + 43 -0.393763 10 C py 7 -0.316976 1 C px + 17 0.290214 2 C py 13 -0.275189 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.117410D-01 + MO Center= 1.1D-01, 2.0D-01, -5.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.750500 10 C py 16 -0.731556 2 C px + 48 -0.681099 10 C pz 15 0.675785 2 C s + 8 -0.607770 1 C py 7 -0.542510 1 C px + 43 -0.504027 10 C py 44 0.456776 10 C pz + 18 -0.453759 2 C pz 30 0.443649 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.677083D-01 + MO Center= -3.9D-01, 1.0D-01, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.883794 10 C pz 9 0.866375 1 C pz + 8 0.555620 1 C py 44 0.533726 10 C pz + 5 -0.507414 1 C pz 47 -0.492407 10 C py + 19 0.342147 3 H s 38 -0.343561 9 H s + 4 -0.337293 1 C py 21 -0.304056 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.115375D-01 + MO Center= 7.0D-01, -3.8D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.812776 6 C pz 29 -0.714869 6 C pz + 32 0.494679 6 C py 28 -0.439409 6 C py + 17 -0.372795 2 C py 14 0.361622 2 C pz + 18 -0.347716 2 C pz 16 0.313250 2 C px + 48 -0.288841 10 C pz 9 -0.261221 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403308D-01 + MO Center= 1.1D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.031939 2 C py 47 0.785057 10 C py + 13 -0.646144 2 C py 7 0.634450 1 C px + 16 0.583911 2 C px 48 -0.494885 10 C pz + 8 0.464417 1 C py 34 0.438593 7 H s + 18 -0.432345 2 C pz 23 0.380567 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.504003D-01 + MO Center= 1.1D+00, -6.2D-01, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.668791 8 H s 31 0.643304 6 C px + 7 0.565308 1 C px 34 -0.536403 7 H s + 12 -0.517930 2 C px 30 0.492505 6 C s + 27 -0.462282 6 C px 46 0.348115 10 C px + 16 0.330762 2 C px 33 0.309568 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.965103D-01 + MO Center= -7.1D-02, -4.8D-03, 2.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.457413 2 C px 18 1.412159 2 C pz + 30 -1.239103 6 C s 9 -1.027071 1 C pz + 46 -0.875649 10 C px 6 0.732065 1 C s + 45 0.718579 10 C s 48 -0.682126 10 C pz + 24 0.531819 5 H s 52 0.520639 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.343069D-01 + MO Center= -1.4D-01, -6.5D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.099842 1 C py 16 1.098656 2 C px + 17 -0.985838 2 C py 48 0.986957 10 C pz + 46 -0.843683 10 C px 9 0.819717 1 C pz + 30 -0.759732 6 C s 47 0.709400 10 C py + 18 -0.696935 2 C pz 50 -0.696683 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.729742D-01 + MO Center= -5.6D-01, 1.6D-01, -3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.964344 2 C px 30 -0.783701 6 C s + 18 0.556077 2 C pz 38 0.499561 9 H s + 19 0.495987 3 H s 21 0.482078 4 H s + 46 -0.483701 10 C px 49 0.480031 11 H s + 8 0.473535 1 C py 17 -0.464938 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942712D-01 + MO Center= 1.3D-01, -1.1D-01, 1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315481 10 C px 17 -1.047933 2 C py + 8 0.893882 1 C py 52 -0.790350 12 H s + 16 -0.786273 2 C px 24 0.770859 5 H s + 9 -0.758151 1 C pz 6 -0.716546 1 C s + 35 0.708398 7 H s 37 -0.701994 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042351D+00 + MO Center= -6.1D-01, 1.8D-01, -3.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.731557 3 H s 18 0.692768 2 C pz + 39 0.644126 9 H s 50 -0.618970 11 H s + 19 -0.584405 3 H s 38 -0.570738 9 H s + 49 0.525828 11 H s 21 0.512200 4 H s + 22 -0.502919 4 H s 33 -0.408035 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053163D+00 + MO Center= 7.9D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.430612 6 C py 35 1.285467 7 H s + 37 -1.232708 8 H s 31 0.863707 6 C px + 46 -0.770537 10 C px 28 -0.713954 6 C py + 22 0.646152 4 H s 8 -0.581499 1 C py + 33 -0.574004 6 C pz 52 0.525453 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077915D+00 + MO Center= -8.8D-01, 2.8D-01, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.033402 9 H s 20 1.022863 3 H s + 50 0.870742 11 H s 22 -0.849689 4 H s + 38 0.652835 9 H s 19 -0.625158 3 H s + 9 0.573257 1 C pz 48 -0.534516 10 C pz + 49 -0.506620 11 H s 21 0.496599 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088232D+00 + MO Center= -2.0D-01, -2.3D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.834021 5 H s 51 -0.682593 12 H s + 24 -0.650769 5 H s 32 -0.617488 6 C py + 31 -0.491797 6 C px 17 -0.473812 2 C py + 52 0.469106 12 H s 46 0.459363 10 C px + 7 -0.418135 1 C px 16 -0.414188 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111349D+00 + MO Center= 4.1D-01, -7.2D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936287 12 H s 24 0.905106 5 H s + 51 -0.808936 12 H s 23 -0.684923 5 H s + 31 0.677449 6 C px 37 -0.665334 8 H s + 35 -0.612203 7 H s 27 -0.417567 6 C px + 30 0.399082 6 C s 6 -0.388075 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147247D+00 + MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.866421 12 H s 47 0.808000 10 C py + 8 0.790038 1 C py 24 0.740906 5 H s + 46 0.620433 10 C px 45 0.585295 10 C s + 6 -0.537138 1 C s 50 -0.536585 11 H s + 21 -0.506370 4 H s 49 0.506527 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167488D+00 + MO Center= 2.0D-01, -1.8D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736214 2 C px 30 -1.660805 6 C s + 31 1.386403 6 C px 17 -1.363660 2 C py + 18 1.291527 2 C pz 15 0.715199 2 C s + 35 -0.709962 7 H s 37 -0.704001 8 H s + 45 0.692153 10 C s 6 0.687260 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.424705D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296219 6 C s 26 -1.250948 6 C s + 11 -0.929796 2 C s 15 0.901215 2 C s + 16 -0.812741 2 C px 37 -0.620169 8 H s + 35 -0.594293 7 H s 41 -0.543687 10 C s + 2 -0.538923 1 C s 45 0.535430 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.509735D+00 + MO Center= 6.3D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079707 2 C py 32 -2.219428 6 C py + 16 2.194961 2 C px 45 -1.459011 10 C s + 31 -1.393540 6 C px 18 -1.334755 2 C pz + 6 1.324788 1 C s 33 0.989367 6 C pz + 7 0.846160 1 C px 35 -0.778123 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743130D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.709807 6 C s 6 -1.995518 1 C s + 45 -1.834690 10 C s 15 -1.774807 2 C s + 16 -1.764641 2 C px 26 -1.305903 6 C s + 41 0.966782 10 C s 2 0.928391 1 C s + 31 -0.885099 6 C px 11 0.711855 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910183D+00 + MO Center= 5.1D-02, -6.5D-02, 2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.940992 2 C s 45 -2.771709 10 C s + 6 -2.582775 1 C s 30 -2.186274 6 C s + 11 -1.627677 2 C s 41 0.982968 10 C s + 2 0.916760 1 C s 7 -0.594838 1 C px + 31 0.567408 6 C px 52 0.494231 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034125D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.114240 1 C s 45 -3.938148 10 C s + 17 2.169750 2 C py 16 1.603758 2 C px + 2 -1.522758 1 C s 41 1.463440 10 C s + 18 -0.940884 2 C pz 32 -0.857266 6 C py + 7 0.757381 1 C px 47 0.703498 10 C py center of mass -------------- - x = -0.01352713 y = 0.07082051 z = 0.10702078 + x = 0.16147132 y = -0.23393341 z = 0.09585331 moments of inertia (a.u.) ------------------ - 196.134258567137 -10.560553322366 7.307717632245 - -10.560553322366 212.432572907496 18.872648669891 - 7.307717632245 18.872648669891 381.488317059682 + 214.596933849864 -22.213814863861 -23.197982356028 + -22.213814863861 251.439055211269 78.411936884406 + -23.197982356028 78.411936884406 341.965990353316 Multipole analysis of the density --------------------------------- @@ -124334,19 +213019,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.257233 0.356580 0.356580 -0.970394 - 1 0 1 0 -0.237790 -0.882267 -0.882267 1.526744 - 1 0 0 1 -0.052904 -1.504620 -1.504620 2.956337 + 1 1 0 0 -0.156380 -2.093040 -2.093040 4.029699 + 1 0 1 0 0.054732 3.511007 3.511007 -6.967282 + 1 0 0 1 -0.121592 -1.200952 -1.200952 2.280312 - 2 2 0 0 -19.273624 -74.170383 -74.170383 129.067141 - 2 1 1 0 0.743307 -3.599416 -3.599416 7.942139 - 2 1 0 1 0.177002 2.396092 2.396092 -4.615182 - 2 0 2 0 -20.403859 -68.589311 -68.589311 116.774764 - 2 0 1 1 -0.695738 5.656684 5.656684 -12.009106 - 2 0 0 2 -21.126573 -16.906718 -16.906718 12.686864 + 2 2 0 0 -19.089652 -71.289840 -71.289840 123.490028 + 2 1 1 0 0.255569 -6.836261 -6.836261 13.928090 + 2 1 0 1 0.138781 -7.032171 -7.032171 14.203123 + 2 0 2 0 -19.370931 -60.828136 -60.828136 102.285342 + 2 0 1 1 -0.781351 24.603202 24.603202 -49.987755 + 2 0 0 2 -20.449213 -31.794453 -31.794453 43.139694 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -124367,28 +213113,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.439885 -1.298230 0.303683 0.001677 -0.003764 -0.003244 - 2 C 0.019067 0.217735 0.288085 0.012838 -0.021343 -0.005193 - 3 H -2.983712 -1.912925 -1.608958 -0.003468 -0.002111 -0.002697 - 4 H -3.941551 -0.096939 1.037411 0.004183 0.000811 -0.001644 - 5 H -2.268361 -3.001382 1.467654 -0.000272 -0.002359 -0.001715 - 6 C 2.366392 -1.269088 0.124525 0.003485 -0.005616 0.026037 - 7 H 2.393729 -3.131267 1.057642 0.003898 -0.004039 0.020404 - 8 H 4.113476 -0.201072 0.293027 0.001641 -0.000421 -0.001863 - 9 H 1.122363 -0.131120 -2.036445 -0.042215 0.056988 -0.011145 - 10 C 0.091318 2.758061 -0.208924 0.006942 -0.007737 -0.026823 - 11 H -1.565186 3.893481 0.032020 0.006930 -0.006463 0.007788 - 12 H 1.937495 3.657099 -0.330229 0.004361 -0.003945 0.000095 + 1 C -2.256025 -1.553543 0.368019 -0.000148 0.000397 0.000339 + 2 C 0.313007 -0.297024 0.234129 -0.000551 0.000224 0.001248 + 3 H -2.875087 -2.038240 -1.552833 0.001195 0.000863 0.000062 + 4 H -3.678314 -0.265217 1.157391 -0.000832 0.000038 -0.000736 + 5 H -2.211293 -3.280182 1.501801 -0.000170 0.000180 -0.000284 + 6 C 2.415340 -1.316036 1.184028 -0.000394 0.000022 0.000647 + 7 H 2.437170 -3.121987 2.158955 0.001679 -0.000884 -0.000640 + 8 H 4.227529 -0.383592 0.947877 -0.000627 0.000113 -0.001302 + 9 H -0.069509 1.725581 -3.255186 0.000460 -0.001301 0.000872 + 10 C 0.366118 2.143075 -1.269527 -0.000263 -0.000287 0.000598 + 11 H -1.054541 3.493688 -0.593411 0.000281 0.000734 -0.000942 + 12 H 2.223109 3.043835 -1.184169 -0.000630 -0.000099 0.000138 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.23171760651144 + neb: final energy -156.37265845268922 neb: running bead 6 NWChem DFT Module @@ -124398,6 +213144,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -124414,9 +213170,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -124445,7 +213201,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -124457,313 +213213,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 877.8 - Time prior to 1st pass: 877.8 + Time after variat. SCF: 139.7 + Time prior to 1st pass: 139.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 143217 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.825D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 916445 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2296234058 -2.77D+02 1.54D-04 2.30D-05 878.9 - d= 0,ls=0.0,diis 2 -156.2296285972 -5.19D-06 4.83D-05 1.33D-06 879.2 - d= 0,ls=0.0,diis 3 -156.2296283319 2.65D-07 3.31D-05 3.39D-06 879.5 - d= 0,ls=0.0,diis 4 -156.2296287806 -4.49D-07 8.45D-06 1.89D-07 879.8 - d= 0,ls=0.0,diis 5 -156.2296288067 -2.61D-08 1.96D-06 7.52D-09 880.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2296288078 -1.07D-09 4.97D-07 4.73D-10 880.5 - d= 0,ls=0.0,diis 7 -156.2296288079 -6.94D-11 2.35D-07 2.90D-11 880.8 + d= 0,ls=0.0,diis 1 -156.3728558443 -2.76D+02 3.19D-06 2.59D-08 139.8 + d= 0,ls=0.0,diis 2 -156.3728558501 -5.82D-09 1.19D-06 1.29D-09 139.8 - Total DFT energy = -156.229628807880 - One electron energy = -446.260682790992 - Coulomb energy = 194.282264855938 - Exchange-Corr. energy = -24.528666310651 - Nuclear repulsion energy = 120.277455437824 + Total DFT energy = -156.372855850140 + One electron energy = -444.601264526915 + Coulomb energy = 193.565985883118 + Exchange-Corr. energy = -24.589390317255 + Nuclear repulsion energy = 119.251813110913 - Numeric. integr. density = 31.999978346837 + Numeric. integr. density = 31.999994107552 - Total iterative time = 2.9s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009071D+01 - MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013015D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985558 6 C s + 10 0.985529 2 C s 11 0.109953 2 C s + 15 -0.094790 2 C s 30 0.032907 6 C s - Vector 5 Occ=2.000000D+00 E=-8.434708D-01 - MO Center= 1.1D-01, 8.5D-02, -4.2D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011309D+01 + MO Center= -9.8D-01, -5.2D-01, 6.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.452590 2 C s 45 0.184959 10 C s - 10 -0.173749 2 C s 6 0.167435 1 C s - 11 0.163885 2 C s + 1 0.907634 1 C s 40 -0.386421 10 C s + 2 0.104484 1 C s 6 -0.090184 1 C s + 41 -0.046180 10 C s 45 0.044269 10 C s - Vector 6 Occ=2.000000D+00 E=-7.037399D-01 - MO Center= -8.4D-01, -4.1D-01, 1.0D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011238D+01 + MO Center= -1.9D-02, 8.3D-01, -5.4D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574751 1 C s 45 -0.200245 10 C s - 1 -0.188697 1 C s 2 0.178869 1 C s + 40 0.907150 10 C s 1 0.385328 1 C s + 41 0.102585 10 C s 45 -0.083342 10 C s + 2 0.041891 1 C s 6 -0.029896 1 C s + 10 0.025495 2 C s - Vector 7 Occ=2.000000D+00 E=-6.659585D-01 - MO Center= 5.5D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010176D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.412194 6 C s 45 -0.403792 10 C s - 13 -0.176217 2 C py 26 0.161476 6 C s - 25 -0.157709 6 C s + 25 0.985088 6 C s 26 0.106423 6 C s + 30 -0.080852 6 C s 15 0.025124 2 C s - Vector 8 Occ=2.000000D+00 E=-5.311602D-01 - MO Center= 3.3D-01, 3.8D-01, 4.1D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.029259D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.459764 2 C s 45 -0.328965 10 C s - 30 -0.302954 6 C s 43 -0.184278 10 C py - 6 -0.163126 1 C s + 15 0.333244 2 C s 6 0.240583 1 C s + 45 0.239004 10 C s 30 0.198360 6 C s + 11 0.171584 2 C s 10 -0.161969 2 C s + 26 0.113149 6 C s 25 -0.102490 6 C s + 1 -0.099657 1 C s 40 -0.100096 10 C s - Vector 9 Occ=2.000000D+00 E=-4.764076D-01 - MO Center= -2.1D-01, -2.3D-02, -1.7D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.900906D-01 + MO Center= -5.1D-01, 3.8D-02, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.187151 1 C px 15 0.168252 2 C s + 6 0.483930 1 C s 45 -0.437658 10 C s + 1 -0.158638 1 C s 2 0.150049 1 C s + 40 0.143278 10 C s 41 -0.135153 10 C s + 13 -0.102879 2 C py 23 0.096456 5 H s + 12 -0.090349 2 C px 19 0.089848 3 H s - Vector 10 Occ=2.000000D+00 E=-4.495071D-01 - MO Center= 4.8D-02, -5.9D-02, 1.7D-01, r^2= 3.6D+00 + Vector 7 Occ=2.000000D+00 E=-6.787255D-01 + MO Center= 4.5D-01, -1.7D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221936 1 C py 27 0.199732 6 C px - 30 0.185038 6 C s 42 -0.164084 10 C px - 8 0.157713 1 C py + 30 0.416074 6 C s 45 -0.328259 10 C s + 6 -0.252301 1 C s 26 0.172598 6 C s + 25 -0.163686 6 C s 12 0.156217 2 C px + 40 0.107146 10 C s 41 -0.102797 10 C s + 34 0.095315 7 H s 36 0.093937 8 H s - Vector 11 Occ=2.000000D+00 E=-4.319876D-01 - MO Center= -5.3D-01, -3.8D-01, 6.6D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.207655D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.260697 1 C pz 9 0.206362 1 C pz - 28 0.177385 6 C py 19 -0.155875 3 H s + 15 0.463809 2 C s 30 -0.282936 6 C s + 6 -0.188326 1 C s 45 -0.184368 10 C s + 27 -0.178537 6 C px 3 0.140508 1 C px + 43 -0.139581 10 C py 11 0.138753 2 C s + 10 -0.134490 2 C s 34 -0.127918 7 H s - Vector 12 Occ=2.000000D+00 E=-3.837380D-01 - MO Center= -3.1D-01, -4.4D-01, 1.4D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513604D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.189779 1 C pz 27 0.179951 6 C px - 23 0.177419 5 H s 24 0.173298 5 H s - 28 -0.167830 6 C py 12 -0.164299 2 C px - 43 -0.160449 10 C py 9 0.154447 1 C pz + 28 0.221009 6 C py 3 -0.174739 1 C px + 13 0.155441 2 C py 34 -0.150257 7 H s + 32 0.142633 6 C py 36 0.136479 8 H s + 27 0.129138 6 C px 12 0.128107 2 C px + 42 0.128041 10 C px 35 -0.120814 7 H s - Vector 13 Occ=2.000000D+00 E=-3.761139D-01 - MO Center= 1.6D-01, 8.3D-02, 1.5D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.438700D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.230243 10 C px 28 0.212767 6 C py - 4 -0.189784 1 C py 46 -0.173370 10 C px - 32 0.158090 6 C py + 4 0.198344 1 C py 27 0.192749 6 C px + 12 -0.182102 2 C px 42 -0.180322 10 C px + 23 -0.155610 5 H s 51 -0.145102 12 H s + 8 0.142175 1 C py 46 -0.132627 10 C px + 30 0.123954 6 C s 43 -0.122142 10 C py - Vector 14 Occ=2.000000D+00 E=-3.600768D-01 - MO Center= -4.5D-02, 2.5D-01, 5.3D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.298959D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.224545 2 C px 3 0.221213 1 C px - 42 0.201646 10 C px 7 0.176637 1 C px - 27 0.173016 6 C px 52 0.163281 12 H s - 46 0.159742 10 C px + 5 0.210314 1 C pz 44 0.209235 10 C pz + 9 0.154490 1 C pz 48 0.154717 10 C pz + 38 -0.142496 9 H s 19 -0.141142 3 H s + 14 0.134018 2 C pz 21 0.133333 4 H s + 4 0.130719 1 C py 20 -0.130812 3 H s - Vector 15 Occ=2.000000D+00 E=-3.401776D-01 - MO Center= 7.6D-03, 1.2D-01, -6.3D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.839817D-01 + MO Center= -7.2D-01, 2.4D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.254547 2 C py 43 -0.197894 10 C py - 39 -0.191617 9 H s 17 0.189180 2 C py - 44 0.173332 10 C pz + 5 0.241405 1 C pz 44 -0.232490 10 C pz + 9 0.193156 1 C pz 48 -0.185321 10 C pz + 38 0.171896 9 H s 19 -0.167262 3 H s + 39 0.156601 9 H s 21 0.154551 4 H s + 20 -0.151818 3 H s 43 -0.151397 10 C py - Vector 16 Occ=2.000000D+00 E=-1.741974D-01 - MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.693024D-01 + MO Center= 5.9D-02, -5.6D-02, 4.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.423708 6 C pz 48 -0.399738 10 C pz - 29 0.328980 6 C pz 44 -0.309909 10 C pz - 18 0.209335 2 C pz 45 0.173925 10 C s - 39 0.168249 9 H s 14 0.152197 2 C pz + 42 0.248975 10 C px 4 0.196339 1 C py + 46 0.196024 10 C px 51 0.175500 12 H s + 23 -0.170671 5 H s 52 0.165349 12 H s + 24 -0.161548 5 H s 8 0.154479 1 C py + 28 -0.155003 6 C py 5 -0.123923 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.076177D-02 - MO Center= 4.4D-01, 9.1D-02, -6.4D-02, r^2= 2.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.653532D-01 + MO Center= -9.5D-02, -2.8D-02, -1.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.549812 2 C pz 33 -0.536404 6 C pz - 45 0.478988 10 C s 48 -0.409199 10 C pz - 14 0.310700 2 C pz 30 0.306352 6 C s - 29 -0.295981 6 C pz 20 0.250406 3 H s - 44 -0.233576 10 C pz 50 -0.208699 11 H s + 12 0.230329 2 C px 27 -0.209037 6 C px + 3 -0.204435 1 C px 42 -0.177342 10 C px + 7 -0.157501 1 C px 46 -0.152040 10 C px + 16 0.144773 2 C px 50 0.119817 11 H s + 22 0.115086 4 H s 31 -0.115310 6 C px - Vector 18 Occ=0.000000D+00 E= 3.367881D-02 - MO Center= 1.2D-01, 2.6D-01, -7.8D-01, r^2= 2.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.339637D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.217851 9 H s 18 0.552043 2 C pz - 45 -0.471985 10 C s 20 0.457213 3 H s - 48 0.328123 10 C pz 6 -0.321455 1 C s - 15 -0.316740 2 C s 14 0.252620 2 C pz - 38 0.226938 9 H s 50 0.185483 11 H s + 13 0.227703 2 C py 43 -0.216145 10 C py + 3 -0.201946 1 C px 47 -0.168773 10 C py + 12 0.156467 2 C px 17 0.156790 2 C py + 7 -0.154928 1 C px 4 -0.153872 1 C py + 35 0.153343 7 H s 37 -0.153887 8 H s - Vector 19 Occ=0.000000D+00 E= 1.284149D-01 - MO Center= -3.5D-01, -1.4D-01, 2.8D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.415112D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.384677 1 C s 24 -0.859732 5 H s - 22 -0.852857 4 H s 37 -0.649738 8 H s - 52 -0.646448 12 H s 30 0.595151 6 C s - 45 0.546820 10 C s 47 0.532014 10 C py - 35 -0.487100 7 H s 50 -0.485430 11 H s + 33 0.330142 6 C pz 29 0.304089 6 C pz + 18 0.269639 2 C pz 14 0.262848 2 C pz + 32 0.180061 6 C py 28 0.167310 6 C py + 13 0.155940 2 C py 17 0.152886 2 C py + 39 0.128666 9 H s 20 0.127784 3 H s - Vector 20 Occ=0.000000D+00 E= 1.611811D-01 - MO Center= -5.7D-01, 5.6D-01, 1.4D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.530147D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.086028 11 H s 46 0.860260 10 C px - 52 -0.794214 12 H s 22 0.777225 4 H s - 24 -0.704905 5 H s 7 0.700887 1 C px - 6 0.570661 1 C s 8 -0.439435 1 C py - 15 -0.421960 2 C s 37 -0.320643 8 H s + 33 -0.554066 6 C pz 18 0.520122 2 C pz + 14 0.319926 2 C pz 17 0.312500 2 C py + 32 -0.306585 6 C py 29 -0.295462 6 C pz + 39 0.292308 9 H s 20 0.286955 3 H s + 22 -0.236794 4 H s 50 -0.224669 11 H s - Vector 21 Occ=0.000000D+00 E= 1.643970D-01 - MO Center= -2.5D-01, -6.3D-01, 4.0D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.199465D-01 + MO Center= -2.0D-01, 4.5D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.917051 1 C py 24 0.910708 5 H s - 35 0.900779 7 H s 22 -0.884513 4 H s - 37 -0.744422 8 H s 32 0.675502 6 C py - 6 0.511869 1 C s 45 -0.382198 10 C s - 15 -0.347539 2 C s 50 0.307104 11 H s + 6 1.250383 1 C s 45 1.228354 10 C s + 52 -0.694278 12 H s 24 -0.672198 5 H s + 30 0.655499 6 C s 22 -0.647253 4 H s + 50 -0.635178 11 H s 20 -0.627211 3 H s + 39 -0.612180 9 H s 37 -0.543474 8 H s - Vector 22 Occ=0.000000D+00 E= 1.766055D-01 - MO Center= -2.9D-01, -1.4D-01, -1.8D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.582884D-01 + MO Center= -1.2D-01, 2.3D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.634971 1 C s 20 -1.155886 3 H s - 37 0.797357 8 H s 45 -0.766998 10 C s - 52 0.737225 12 H s 30 -0.718071 6 C s - 22 -0.633855 4 H s 24 -0.546678 5 H s - 31 -0.448503 6 C px 50 0.423313 11 H s + 52 -0.850763 12 H s 46 0.815131 10 C px + 24 -0.723514 5 H s 50 0.705517 11 H s + 22 0.662440 4 H s 39 0.649993 9 H s + 37 -0.580172 8 H s 20 0.563753 3 H s + 8 -0.489687 1 C py 7 0.448520 1 C px - Vector 23 Occ=0.000000D+00 E= 1.990680D-01 - MO Center= 2.6D-01, 7.2D-01, 2.6D-02, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.664287D-01 + MO Center= 4.7D-01, -5.7D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.727156 10 C s 30 -1.006226 6 C s - 52 -1.009850 12 H s 50 -0.966571 11 H s - 35 0.702162 7 H s 37 0.664363 8 H s - 15 -0.634940 2 C s 20 -0.594728 3 H s - 9 -0.548691 1 C pz 17 -0.401952 2 C py + 35 1.043203 7 H s 37 -0.857387 8 H s + 32 0.671541 6 C py 24 0.601514 5 H s + 6 0.561368 1 C s 45 -0.560524 10 C s + 8 0.542939 1 C py 22 -0.446031 4 H s + 20 -0.430265 3 H s 50 0.380103 11 H s - Vector 24 Occ=0.000000D+00 E= 2.057360D-01 - MO Center= -3.4D-01, -8.6D-01, 2.0D-02, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.835194D-01 + MO Center= -6.0D-01, 6.0D-02, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.378507 6 C s 20 -1.185638 3 H s - 9 -1.091462 1 C pz 35 -0.857747 7 H s - 24 0.778355 5 H s 22 0.658769 4 H s - 37 -0.653769 8 H s 15 -0.491479 2 C s - 18 0.395508 2 C pz 39 0.396783 9 H s + 6 1.683254 1 C s 45 -1.572456 10 C s + 24 -0.898093 5 H s 20 -0.794373 3 H s + 39 0.787194 9 H s 52 0.751246 12 H s + 50 0.707236 11 H s 22 -0.697161 4 H s + 7 -0.293200 1 C px 37 0.292569 8 H s - Vector 25 Occ=0.000000D+00 E= 2.400194D-01 - MO Center= -1.9D-01, -2.2D-01, 2.0D-01, r^2= 4.3D+00 + Vector 22 Occ=0.000000D+00 E= 1.914892D-01 + MO Center= 6.1D-01, -3.6D-01, 7.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.535242 2 C s 6 -0.981288 1 C s - 35 0.884773 7 H s 47 0.860404 10 C py - 8 -0.795784 1 C py 45 -0.799062 10 C s - 30 -0.767972 6 C s 7 -0.654031 1 C px - 31 0.616050 6 C px 22 0.539534 4 H s + 30 1.497989 6 C s 35 -0.907233 7 H s + 37 -0.902751 8 H s 45 -0.818640 10 C s + 39 0.711680 9 H s 52 0.612924 12 H s + 24 0.569706 5 H s 6 -0.546506 1 C s + 20 0.509107 3 H s 22 -0.475331 4 H s - Vector 26 Occ=0.000000D+00 E= 2.442809D-01 - MO Center= 2.2D-02, 3.2D-01, 2.0D-01, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 1.993801D-01 + MO Center= -4.2D-01, -1.5D-01, 4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.176491 2 C s 46 1.034013 10 C px - 50 1.026250 11 H s 52 -1.008778 12 H s - 7 -0.850481 1 C px 24 0.777611 5 H s - 35 -0.709956 7 H s 37 0.706106 8 H s - 6 -0.665233 1 C s 32 -0.664444 6 C py + 30 1.046289 6 C s 20 -0.906054 3 H s + 22 0.882357 4 H s 9 -0.867480 1 C pz + 50 0.727518 11 H s 35 -0.663049 7 H s + 48 -0.599715 10 C pz 39 -0.572727 9 H s + 37 -0.525755 8 H s 45 -0.476023 10 C s - Vector 27 Occ=0.000000D+00 E= 3.441767D-01 - MO Center= 2.9D-01, 2.2D-01, 6.5D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.044197D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.726089 2 C py 16 1.536761 2 C px - 47 1.483088 10 C py 32 -1.432000 6 C py - 45 -1.353106 10 C s 7 1.135514 1 C px - 15 1.114698 2 C s 37 1.008956 8 H s - 35 -0.994281 7 H s 6 0.937269 1 C s + 50 -1.083209 11 H s 39 1.050718 9 H s + 20 -0.910937 3 H s 22 0.882452 4 H s + 48 0.829971 10 C pz 9 -0.717241 1 C pz + 47 0.570964 10 C py 8 -0.415570 1 C py + 44 0.213067 10 C pz 46 -0.200387 10 C px - Vector 28 Occ=0.000000D+00 E= 3.945988D-01 - MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 2.351218D-01 + MO Center= 2.6D-01, -6.6D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.399740 6 C s 16 2.240254 2 C px - 31 2.188306 6 C px 17 -1.762028 2 C py - 15 1.515663 2 C s 32 -0.981759 6 C py - 47 -0.858112 10 C py 8 0.825647 1 C py - 46 -0.804008 10 C px 52 0.748248 12 H s + 52 -1.088854 12 H s 24 1.010015 5 H s + 46 0.878257 10 C px 37 0.771732 8 H s + 35 -0.696229 7 H s 8 0.622370 1 C py + 22 -0.583287 4 H s 50 0.527496 11 H s + 7 -0.491760 1 C px 32 -0.474493 6 C py - Vector 29 Occ=0.000000D+00 E= 6.448114D-01 - MO Center= -4.5D-01, 8.1D-02, -5.2D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.492171D-01 + MO Center= -2.5D-01, -2.4D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.623906 1 C py 46 -0.533465 10 C px - 4 -0.483464 1 C py 42 0.402396 10 C px - 31 0.398903 6 C px 23 0.368933 5 H s - 27 -0.364613 6 C px 9 -0.351888 1 C pz - 39 0.315189 9 H s 49 -0.278310 11 H s + 15 2.844912 2 C s 6 -1.138217 1 C s + 45 -1.041603 10 C s 7 -0.939483 1 C px + 47 0.912599 10 C py 30 -0.689647 6 C s + 16 -0.602785 2 C px 8 -0.575549 1 C py + 48 -0.513963 10 C pz 18 -0.331207 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448272D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797569 2 C py 7 1.297330 1 C px + 16 1.264587 2 C px 32 -1.149268 6 C py + 6 1.117056 1 C s 37 1.121292 8 H s + 45 -1.107578 10 C s 47 1.112032 10 C py + 35 -1.085553 7 H s 18 -0.797896 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.351109D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862391 6 C s 16 -2.580381 2 C px + 31 -2.393605 6 C px 15 -2.324178 2 C s + 18 -1.205952 2 C pz 17 1.198691 2 C py + 32 1.178937 6 C py 33 -1.094117 6 C pz + 8 -0.850774 1 C py 46 0.811581 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492140D-01 + MO Center= -3.7D-01, 7.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611916 10 C px 8 0.565986 1 C py + 42 0.464676 10 C px 4 -0.443326 1 C py + 9 -0.373887 1 C pz 23 0.369876 5 H s + 51 0.355004 12 H s 27 -0.310948 6 C px + 5 0.272536 1 C pz 47 -0.272671 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.913835D-01 + MO Center= -1.7D-01, -3.2D-01, 8.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.981934 1 C px 3 -0.633740 1 C px + 32 -0.612262 6 C py 47 0.522869 10 C py + 46 -0.440355 10 C px 16 0.435563 2 C px + 31 -0.410429 6 C px 48 -0.384282 10 C pz + 43 -0.347198 10 C py 34 -0.312674 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.010033D-01 + MO Center= 3.1D-01, -2.0D-01, 9.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.619745 10 C py 29 -0.578262 6 C pz + 9 0.552388 1 C pz 33 0.483526 6 C pz + 14 -0.422430 2 C pz 16 -0.362570 2 C px + 43 -0.354043 10 C py 7 -0.315441 1 C px + 48 0.288406 10 C pz 13 -0.282598 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110190D-01 + MO Center= 8.0D-02, 1.9D-01, -6.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.782786 10 C py 16 0.768023 2 C px + 15 -0.692304 2 C s 48 0.662380 10 C pz + 8 0.607721 1 C py 7 0.580204 1 C px + 43 0.520065 10 C py 18 0.462593 2 C pz + 30 -0.463019 6 C s 44 -0.444971 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677054D-01 + MO Center= -3.8D-01, 9.1D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.880935 10 C pz 9 0.875309 1 C pz + 8 0.548819 1 C py 44 0.527945 10 C pz + 5 -0.511439 1 C pz 47 -0.495871 10 C py + 19 0.338533 3 H s 38 -0.338940 9 H s + 4 -0.331609 1 C py 21 -0.308119 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119416D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.821006 6 C pz 29 -0.718929 6 C pz + 32 0.494989 6 C py 28 -0.437228 6 C py + 18 -0.386521 2 C pz 14 0.377320 2 C pz + 17 -0.355838 2 C py 16 0.273197 2 C px + 48 -0.262392 10 C pz 13 0.257268 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.406308D-01 + MO Center= 8.9D-02, -1.8D-01, 9.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037524 2 C py 47 0.793686 10 C py + 7 0.646357 1 C px 13 -0.644138 2 C py + 16 0.588775 2 C px 48 -0.486394 10 C pz + 8 0.468638 1 C py 18 -0.447867 2 C pz + 34 0.425324 7 H s 23 0.384330 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.501007D-01 + MO Center= 1.2D+00, -6.3D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.671894 8 H s 31 0.651945 6 C px + 7 0.551360 1 C px 34 -0.547497 7 H s + 12 -0.509320 2 C px 30 0.493855 6 C s + 27 -0.465278 6 C px 46 0.344899 10 C px + 16 0.316551 2 C px 33 0.306641 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.983413D-01 + MO Center= -8.1D-02, 7.5D-03, 3.6D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.562554 2 C px 18 1.338264 2 C pz + 30 -1.317048 6 C s 9 -0.977948 1 C pz + 46 -0.951664 10 C px 6 0.762733 1 C s + 45 0.737785 10 C s 48 -0.636346 10 C pz + 8 0.569606 1 C py 24 0.556749 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.327463D-01 + MO Center= -1.4D-01, -1.3D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.045743 1 C py 48 1.046037 10 C pz + 16 0.972541 2 C px 17 -0.959800 2 C py + 9 0.903557 1 C pz 18 -0.810612 2 C pz + 46 -0.757960 10 C px 47 0.722915 10 C py + 50 -0.675033 11 H s 22 -0.666342 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.727654D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.961728 2 C px 30 -0.777761 6 C s + 18 0.537322 2 C pz 38 0.499572 9 H s + 19 0.494052 3 H s 46 -0.487710 10 C px + 21 0.483600 4 H s 49 0.483518 11 H s + 8 0.467463 1 C py 17 -0.464430 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.940267D-01 + MO Center= 1.2D-01, -1.2D-01, 2.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315260 10 C px 17 -1.049258 2 C py + 8 0.908298 1 C py 52 -0.782034 12 H s + 16 -0.774351 2 C px 24 0.772037 5 H s + 9 -0.745277 1 C pz 6 -0.712262 1 C s + 35 0.707754 7 H s 37 -0.702095 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042694D+00 + MO Center= -6.6D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.721089 3 H s 18 0.691463 2 C pz + 39 0.646406 9 H s 50 -0.626105 11 H s + 19 -0.584166 3 H s 38 -0.572880 9 H s + 22 -0.540704 4 H s 49 0.535040 11 H s + 21 0.527558 4 H s 33 -0.387672 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053005D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.444947 6 C py 35 1.299042 7 H s + 37 -1.255142 8 H s 31 0.892407 6 C px + 46 -0.768008 10 C px 28 -0.720642 6 C py + 22 0.597395 4 H s 33 -0.593116 6 C pz + 8 -0.578055 1 C py 24 -0.510830 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077688D+00 + MO Center= -9.2D-01, 3.1D-01, -6.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.017013 3 H s 39 -1.021100 9 H s + 50 0.891748 11 H s 22 -0.875030 4 H s + 38 0.640522 9 H s 19 -0.621661 3 H s + 9 0.580468 1 C pz 48 -0.547896 10 C pz + 49 -0.524387 11 H s 21 0.516040 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087678D+00 + MO Center= -1.7D-01, -2.0D-01, 1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.823413 5 H s 51 -0.706808 12 H s + 24 -0.642149 5 H s 32 -0.604401 6 C py + 52 0.502808 12 H s 17 -0.484125 2 C py + 31 -0.471566 6 C px 46 0.450079 10 C px + 16 -0.412966 2 C px 7 -0.409801 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110809D+00 + MO Center= 3.9D-01, -1.1D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942657 12 H s 24 0.914343 5 H s + 51 -0.800874 12 H s 23 -0.703204 5 H s + 31 0.681305 6 C px 37 -0.664904 8 H s + 35 -0.606365 7 H s 27 -0.418300 6 C px + 30 0.390474 6 C s 6 -0.371629 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146751D+00 + MO Center= -6.7D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.860801 12 H s 8 0.799018 1 C py + 47 0.786492 10 C py 24 0.750867 5 H s + 46 0.630650 10 C px 45 0.587396 10 C s + 6 -0.539274 1 C s 50 -0.519465 11 H s + 21 -0.505288 4 H s 49 0.501477 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167490D+00 + MO Center= 2.2D-01, -1.9D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739031 2 C px 30 -1.660264 6 C s + 31 1.388384 6 C px 17 -1.355123 2 C py + 18 1.307732 2 C pz 15 0.717000 2 C s + 35 -0.713638 7 H s 37 -0.711447 8 H s + 6 0.691135 1 C s 45 0.688148 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424190D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.293665 6 C s 26 -1.249568 6 C s + 11 -0.930703 2 C s 15 0.903014 2 C s + 16 -0.809642 2 C px 37 -0.617826 8 H s + 35 -0.595444 7 H s 41 -0.543742 10 C s + 2 -0.539175 1 C s 45 0.530466 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510654D+00 + MO Center= 6.4D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082575 2 C py 32 -2.211194 6 C py + 16 2.190783 2 C px 45 -1.439316 10 C s + 31 -1.406318 6 C px 18 -1.340740 2 C pz + 6 1.330991 1 C s 33 0.986122 6 C pz + 7 0.853576 1 C px 35 -0.771149 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742327D+00 + MO Center= 4.5D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716467 6 C s 6 -1.976371 1 C s + 45 -1.847340 10 C s 15 -1.779378 2 C s + 16 -1.746512 2 C px 26 -1.308211 6 C s + 41 0.963983 10 C s 2 0.927693 1 C s + 31 -0.897170 6 C px 11 0.713371 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910945D+00 + MO Center= 4.7D-02, -7.3D-02, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938330 2 C s 45 -2.752931 10 C s + 6 -2.606483 1 C s 30 -2.184665 6 C s + 11 -1.625834 2 C s 41 0.976888 10 C s + 2 0.927597 1 C s 7 -0.598605 1 C px + 31 0.569408 6 C px 52 0.497364 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034595D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.105614 1 C s 45 -3.960958 10 C s + 17 2.186427 2 C py 16 1.605275 2 C px + 2 -1.516889 1 C s 41 1.467889 10 C s + 18 -0.952204 2 C pz 32 -0.865712 6 C py + 7 0.758258 1 C px 47 0.705735 10 C py center of mass -------------- - x = 0.02111561 y = 0.01090651 z = 0.11587109 + x = 0.16202989 y = -0.23559619 z = 0.09083048 moments of inertia (a.u.) ------------------ - 196.473802797663 -11.866597688830 -1.259348738255 - -11.866597688830 216.813107343181 33.525523359285 - -1.259348738255 33.525523359285 377.281286041508 + 215.116863862605 -22.254696431968 -23.401536634667 + -22.254696431968 251.464878097183 78.675487742266 + -23.401536634667 78.675487742266 341.882087607747 Multipole analysis of the density --------------------------------- @@ -124772,19 +213786,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.332794 -0.083766 -0.083766 -0.165262 - 1 0 1 0 -0.118220 -0.128094 -0.128094 0.137969 - 1 0 0 1 -0.075450 -1.620235 -1.620235 3.165020 + 1 1 0 0 -0.157584 -2.097742 -2.097742 4.037900 + 1 0 1 0 0.059334 3.531682 3.531682 -7.004030 + 1 0 0 1 -0.113718 -1.134794 -1.134794 2.155870 - 2 2 0 0 -19.316975 -74.034054 -74.034054 128.751134 - 2 1 1 0 0.686698 -4.090386 -4.090386 8.867470 - 2 1 0 1 -0.427042 -0.326660 -0.326660 0.226278 - 2 0 2 0 -20.078429 -67.345639 -67.345639 114.612850 - 2 0 1 1 0.317857 10.340209 10.340209 -20.362560 - 2 0 0 2 -21.432436 -18.329920 -18.329920 15.227404 + 2 2 0 0 -19.094903 -71.200160 -71.200160 123.305417 + 2 1 1 0 0.259714 -6.846485 -6.846485 13.952683 + 2 1 0 1 0.155990 -7.089323 -7.089323 14.334637 + 2 0 2 0 -19.379526 -60.905512 -60.905512 102.431498 + 2 0 1 1 -0.792234 24.673785 24.673785 -50.139805 + 2 0 0 2 -20.432083 -31.887631 -31.887631 43.343178 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -124805,28 +213880,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.428051 -1.318779 0.306376 -0.001886 0.002435 -0.003983 - 2 C 0.138080 0.009721 0.312930 -0.010684 0.019833 -0.010200 - 3 H -2.992003 -1.898664 -1.610611 -0.003090 -0.002365 -0.002549 - 4 H -3.919150 -0.081912 1.034767 -0.001894 0.000424 -0.002153 - 5 H -2.292954 -3.011618 1.469815 0.002871 0.002589 -0.001903 - 6 C 2.381328 -1.290020 0.403245 0.000242 0.003583 -0.028079 - 7 H 2.441757 -3.183494 1.115142 -0.002483 0.010319 0.005403 - 8 H 4.119538 -0.200259 0.256033 -0.001141 0.005586 -0.001380 - 9 H 0.729094 0.558704 -2.138075 0.026641 -0.063068 0.006839 - 10 C 0.135477 2.678433 -0.467164 -0.005896 0.010884 0.022431 - 11 H -1.541322 3.815530 -0.001228 -0.003333 0.008930 0.017685 - 12 H 1.928777 3.663556 -0.293146 0.000653 0.000849 -0.002111 + 1 C -2.252972 -1.557669 0.364760 -0.000131 0.000324 0.000349 + 2 C 0.316471 -0.303215 0.217846 -0.000510 0.000127 0.001057 + 3 H -2.897183 -2.023546 -1.552147 0.001116 0.000829 0.000095 + 4 H -3.661074 -0.272471 1.184470 -0.000676 0.000092 -0.000624 + 5 H -2.198789 -3.293990 1.483624 -0.000156 0.000125 -0.000232 + 6 C 2.414833 -1.315564 1.184498 -0.000353 -0.000003 0.000754 + 7 H 2.428829 -3.116152 2.170431 0.001600 -0.000971 -0.000455 + 8 H 4.228841 -0.383001 0.961903 -0.000497 0.000107 -0.001049 + 9 H -0.122900 1.757691 -3.257316 0.000266 -0.000662 0.000473 + 10 C 0.363980 2.143483 -1.276690 -0.000277 -0.000308 0.000393 + 11 H -1.026106 3.502643 -0.554870 0.000233 0.000567 -0.000935 + 12 H 2.232414 3.022593 -1.222704 -0.000614 -0.000228 0.000175 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.22962880788043 + neb: final energy -156.37285585013962 neb: running bead 7 NWChem DFT Module @@ -124836,6 +213911,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -124852,9 +213937,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -124883,7 +213968,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -124895,313 +213980,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 881.5 - Time prior to 1st pass: 881.5 + Time after variat. SCF: 140.1 + Time prior to 1st pass: 140.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214686 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.849D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1144872 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3219901330 -2.77D+02 1.35D-04 3.09D-05 882.9 - d= 0,ls=0.0,diis 2 -156.3219961463 -6.01D-06 5.32D-05 2.79D-06 883.2 - d= 0,ls=0.0,diis 3 -156.3219960884 5.79D-08 2.81D-05 3.47D-06 883.5 - d= 0,ls=0.0,diis 4 -156.3219965307 -4.42D-07 5.55D-06 1.35D-07 883.8 - d= 0,ls=0.0,diis 5 -156.3219965474 -1.67D-08 1.36D-06 3.94D-09 884.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3219965480 -5.98D-10 2.66D-07 1.12D-10 884.4 - d= 0,ls=0.0,diis 7 -156.3219965480 -1.84D-11 1.06D-07 9.61D-12 884.7 + d= 0,ls=0.0,diis 1 -156.3730141720 -2.76D+02 2.12D-06 1.12D-08 140.1 + d= 0,ls=0.0,diis 2 -156.3730141743 -2.33D-09 9.32D-07 9.78D-10 140.1 - Total DFT energy = -156.321996548039 - One electron energy = -446.939753476798 - Coulomb energy = 194.717983467260 - Exchange-Corr. energy = -24.586875155599 - Nuclear repulsion energy = 120.486648617097 + Total DFT energy = -156.373014174338 + One electron energy = -444.597317121281 + Coulomb energy = 193.563987456880 + Exchange-Corr. energy = -24.589405238937 + Nuclear repulsion energy = 119.249720729001 - Numeric. integr. density = 32.000022049824 + Numeric. integr. density = 31.999994777619 - Total iterative time = 3.2s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009356D+01 - MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013011D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985407 6 C s + 10 0.985524 2 C s 11 0.109948 2 C s + 15 -0.094801 2 C s 30 0.032954 6 C s - Vector 5 Occ=2.000000D+00 E=-8.215846D-01 - MO Center= 8.8D-02, 9.2D-02, 1.3D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011306D+01 + MO Center= -9.2D-01, -4.4D-01, 2.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.370681 2 C s 45 0.255068 10 C s - 6 0.192367 1 C s 10 -0.163827 2 C s - 11 0.162810 2 C s 30 0.160568 6 C s + 1 0.884328 1 C s 40 -0.437227 10 C s + 2 0.101934 1 C s 6 -0.088334 1 C s + 41 -0.051919 10 C s 45 0.048937 10 C s - Vector 6 Occ=2.000000D+00 E=-6.958495D-01 - MO Center= -7.9D-01, -2.7D-01, 6.6D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011242D+01 + MO Center= -7.7D-02, 7.5D-01, -5.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.559242 1 C s 45 -0.300709 10 C s - 1 -0.182879 1 C s 2 0.172887 1 C s + 40 0.883784 10 C s 1 0.436159 1 C s + 41 0.099812 10 C s 45 -0.080792 10 C s + 2 0.047748 1 C s 6 -0.034903 1 C s + 10 0.026239 2 C s - Vector 7 Occ=2.000000D+00 E=-6.733899D-01 - MO Center= 5.7D-01, 9.4D-02, 7.6D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010177D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.423273 6 C s 45 -0.400047 10 C s - 26 0.170700 6 C s 25 -0.164133 6 C s + 25 0.985086 6 C s 26 0.106424 6 C s + 30 -0.080881 6 C s 15 0.025141 2 C s - Vector 8 Occ=2.000000D+00 E=-5.181716D-01 - MO Center= 3.3D-01, 8.8D-02, 9.7D-02, r^2= 3.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.029106D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476958 2 C s 30 -0.284396 6 C s - 45 -0.248108 10 C s 6 -0.181500 1 C s - 43 -0.180638 10 C py 27 -0.169355 6 C px + 15 0.333070 2 C s 6 0.240411 1 C s + 45 0.239085 10 C s 30 0.198577 6 C s + 11 0.171651 2 C s 10 -0.161990 2 C s + 26 0.113236 6 C s 25 -0.102577 6 C s + 1 -0.099664 1 C s 40 -0.100007 10 C s - Vector 9 Occ=2.000000D+00 E=-4.654697D-01 - MO Center= -5.6D-02, 3.0D-01, -6.6D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.901118D-01 + MO Center= -4.9D-01, 5.4D-02, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.180321 10 C py 49 0.154830 11 H s + 6 0.480149 1 C s 45 -0.442377 10 C s + 1 -0.157378 1 C s 2 0.148833 1 C s + 40 0.144846 10 C s 41 -0.136682 10 C s + 13 -0.104333 2 C py 23 0.095920 5 H s + 51 -0.090559 12 H s 19 0.088914 3 H s - Vector 10 Occ=2.000000D+00 E=-4.458263D-01 - MO Center= 1.5D-01, -7.1D-02, 1.6D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787063D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.206800 1 C py 42 -0.193330 10 C px - 12 -0.190109 2 C px 27 0.180026 6 C px - 30 0.159222 6 C s + 30 0.416348 6 C s 45 -0.321744 10 C s + 6 -0.259727 1 C s 26 0.172748 6 C s + 25 -0.163819 6 C s 12 0.157301 2 C px + 40 0.105063 10 C s 41 -0.100855 10 C s + 34 0.095301 7 H s 36 0.094178 8 H s - Vector 11 Occ=2.000000D+00 E=-4.322282D-01 - MO Center= -1.2D-01, -2.0D-01, 5.8D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.207398D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.210166 6 C py 44 0.169867 10 C pz - 21 0.153883 4 H s + 15 0.463803 2 C s 30 -0.282819 6 C s + 6 -0.188003 1 C s 45 -0.184715 10 C s + 27 -0.178090 6 C px 3 0.140314 1 C px + 43 -0.139843 10 C py 11 0.138798 2 C s + 10 -0.134508 2 C s 34 -0.127631 7 H s - Vector 12 Occ=2.000000D+00 E=-3.927790D-01 - MO Center= -7.9D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.514350D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.311318 1 C pz 9 0.248168 1 C pz - 19 -0.208086 3 H s 20 -0.196404 3 H s + 28 0.219252 6 C py 3 -0.174515 1 C px + 13 0.156903 2 C py 34 -0.148965 7 H s + 32 0.141539 6 C py 36 0.138067 8 H s + 27 0.133099 6 C px 12 0.125037 2 C px + 42 0.125243 10 C px 35 -0.119932 7 H s - Vector 13 Occ=2.000000D+00 E=-3.735632D-01 - MO Center= -1.5D-01, -2.6D-01, 2.4D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.438056D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.206256 1 C py 27 -0.194488 6 C px - 3 -0.185554 1 C px 21 0.181853 4 H s - 22 0.177317 4 H s 36 -0.167270 8 H s - 8 0.165252 1 C py 37 -0.162008 8 H s - 42 0.159721 10 C px + 4 0.198039 1 C py 27 0.190236 6 C px + 12 -0.184730 2 C px 42 -0.183248 10 C px + 23 -0.154788 5 H s 51 -0.146243 12 H s + 8 0.141859 1 C py 46 -0.134752 10 C px + 30 0.124443 6 C s 16 -0.121934 2 C px - Vector 14 Occ=2.000000D+00 E=-3.563648D-01 - MO Center= -8.4D-02, 5.9D-01, -2.0D-02, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.299107D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.251990 10 C px 12 0.242521 2 C px - 46 -0.203479 10 C px 3 -0.202280 1 C px - 52 -0.198255 12 H s 51 -0.186283 12 H s - 27 -0.161045 6 C px 7 -0.159114 1 C px + 5 0.210981 1 C pz 44 0.210396 10 C pz + 9 0.155114 1 C pz 48 0.155486 10 C pz + 38 -0.141201 9 H s 19 -0.140024 3 H s + 14 0.134342 2 C pz 21 0.134303 4 H s + 49 0.132581 11 H s 4 0.129610 1 C py - Vector 15 Occ=2.000000D+00 E=-3.240026D-01 - MO Center= 1.4D-01, 1.5D-01, 1.3D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.840483D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.298553 2 C py 44 0.221644 10 C pz - 17 0.218524 2 C py 43 -0.207522 10 C py - 48 0.182717 10 C pz 47 -0.156748 10 C py - 4 -0.154730 1 C py 35 0.151682 7 H s + 5 0.240432 1 C pz 44 -0.233753 10 C pz + 9 0.192381 1 C pz 48 -0.186568 10 C pz + 38 0.169399 9 H s 19 -0.165809 3 H s + 21 0.156642 4 H s 39 0.154209 9 H s + 49 -0.152741 11 H s 20 -0.150537 3 H s - Vector 16 Occ=2.000000D+00 E=-2.234175D-01 - MO Center= 6.1D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692650D-01 + MO Center= 5.5D-02, -7.7D-02, 4.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.369849 6 C pz 29 0.335448 6 C pz - 18 0.329794 2 C pz 14 0.288630 2 C pz - 48 -0.185357 10 C pz 44 -0.182490 10 C pz - 39 0.153119 9 H s + 42 0.246856 10 C px 4 0.196264 1 C py + 46 0.194285 10 C px 51 0.174926 12 H s + 23 -0.172134 5 H s 52 0.164913 12 H s + 24 -0.162877 5 H s 8 0.154627 1 C py + 28 -0.154306 6 C py 5 -0.126811 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.005330D-02 - MO Center= 4.1D-01, -3.1D-01, 1.4D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.652120D-01 + MO Center= -8.6D-02, -2.4D-02, -2.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.637288 2 C pz 33 -0.584116 6 C pz - 20 0.448645 3 H s 39 0.385227 9 H s - 14 0.368364 2 C pz 29 -0.295009 6 C pz - 6 -0.210904 1 C s 9 0.172847 1 C pz - 52 -0.159440 12 H s 32 -0.157288 6 C py + 12 0.229744 2 C px 27 -0.207275 6 C px + 3 -0.203979 1 C px 42 -0.179372 10 C px + 7 -0.157297 1 C px 46 -0.153678 10 C px + 16 0.144488 2 C px 50 0.117754 11 H s + 31 -0.114132 6 C px 22 0.113024 4 H s - Vector 18 Occ=0.000000D+00 E= 1.062757D-01 - MO Center= -3.2D-01, 5.7D-01, -3.4D-01, r^2= 4.9D+00 + Vector 15 Occ=2.000000D+00 E=-3.340749D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.188187 10 C s 6 0.976704 1 C s - 39 -0.898495 9 H s 50 -0.702828 11 H s - 22 -0.679653 4 H s 20 -0.474467 3 H s - 30 0.443763 6 C s 37 -0.433732 8 H s - 15 0.421993 2 C s 48 -0.420117 10 C pz + 13 0.227670 2 C py 43 -0.217796 10 C py + 3 -0.202878 1 C px 47 -0.170134 10 C py + 12 0.156873 2 C px 17 0.156842 2 C py + 7 -0.155603 1 C px 37 -0.153748 8 H s + 4 -0.152590 1 C py 35 0.153333 7 H s - Vector 19 Occ=0.000000D+00 E= 1.488733D-01 - MO Center= 2.5D-01, 1.3D-01, 9.8D-03, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.415912D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.958652 5 H s 52 0.865540 12 H s - 6 -0.852314 1 C s 39 -0.760558 9 H s - 37 0.665499 8 H s 30 -0.595523 6 C s - 46 -0.565190 10 C px 48 -0.520787 10 C pz - 31 -0.453366 6 C px 35 0.433834 7 H s + 33 0.328077 6 C pz 29 0.302362 6 C pz + 18 0.268364 2 C pz 14 0.262857 2 C pz + 32 0.182527 6 C py 28 0.169290 6 C py + 13 0.155855 2 C py 17 0.153790 2 C py + 39 0.127863 9 H s 20 0.127159 3 H s - Vector 20 Occ=0.000000D+00 E= 1.654051D-01 - MO Center= 2.2D-01, 2.7D-01, 1.7D-02, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.544763D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.959497 7 H s 50 0.934112 11 H s - 46 0.753630 10 C px 39 -0.666901 9 H s - 52 -0.664145 12 H s 32 0.582348 6 C py - 48 -0.536328 10 C pz 37 -0.489337 8 H s - 7 0.477529 1 C px 22 0.353222 4 H s + 33 -0.551778 6 C pz 18 0.521376 2 C pz + 14 0.319606 2 C pz 17 0.312012 2 C py + 32 -0.310363 6 C py 29 -0.294757 6 C pz + 39 0.284505 9 H s 20 0.280488 3 H s + 22 -0.243264 4 H s 50 -0.233886 11 H s - Vector 21 Occ=0.000000D+00 E= 1.710508D-01 - MO Center= -3.4D-01, -2.5D-01, 1.2D-01, r^2= 5.3D+00 + Vector 18 Occ=0.000000D+00 E= 1.199284D-01 + MO Center= -2.0D-01, 3.8D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.018882 4 H s 8 -0.902222 1 C py - 37 0.893340 8 H s 24 -0.843387 5 H s - 45 0.679209 10 C s 39 -0.655709 9 H s - 47 -0.495736 10 C py 30 -0.482005 6 C s - 32 -0.441402 6 C py 20 -0.368787 3 H s + 6 1.247462 1 C s 45 1.229713 10 C s + 52 -0.694751 12 H s 24 -0.676115 5 H s + 30 0.658004 6 C s 22 -0.641622 4 H s + 50 -0.631534 11 H s 20 -0.626991 3 H s + 39 -0.614597 9 H s 37 -0.540707 8 H s - Vector 22 Occ=0.000000D+00 E= 1.791028D-01 - MO Center= -7.7D-01, -2.2D-01, -1.3D-01, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.581233D-01 + MO Center= -1.4D-01, 2.0D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.844191 1 C s 20 -1.115466 3 H s - 22 -0.934600 4 H s 45 -0.915745 10 C s - 30 -0.667307 6 C s 37 0.537066 8 H s - 52 0.526114 12 H s 50 0.513759 11 H s - 24 -0.482344 5 H s 35 0.458792 7 H s + 52 -0.839840 12 H s 46 0.812895 10 C px + 24 -0.732561 5 H s 50 0.696246 11 H s + 22 0.656281 4 H s 39 0.658286 9 H s + 20 0.584181 3 H s 37 -0.561985 8 H s + 8 -0.497191 1 C py 7 0.446546 1 C px - Vector 23 Occ=0.000000D+00 E= 2.001307D-01 - MO Center= 6.8D-01, 6.8D-01, 1.1D-01, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.663316D-01 + MO Center= 5.0D-01, -5.4D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.457862 10 C s 30 -1.280253 6 C s - 52 -1.081877 12 H s 35 0.914350 7 H s - 50 -0.903904 11 H s 37 0.734473 8 H s - 48 0.595891 10 C pz 17 -0.457326 2 C py - 15 -0.437340 2 C s 39 0.371290 9 H s + 35 1.029477 7 H s 37 -0.876449 8 H s + 32 0.667490 6 C py 24 0.591495 5 H s + 6 0.556053 1 C s 45 -0.555831 10 C s + 8 0.538218 1 C py 22 -0.433238 4 H s + 20 -0.423511 3 H s 52 -0.400016 12 H s - Vector 24 Occ=0.000000D+00 E= 2.091428D-01 - MO Center= -9.5D-01, -7.0D-01, -1.4D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.834558D-01 + MO Center= -6.0D-01, 8.8D-02, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.321339 3 H s 9 1.215083 1 C pz - 24 -0.934742 5 H s 30 -0.792545 6 C s - 22 -0.639278 4 H s 39 -0.524126 9 H s - 15 0.485861 2 C s 35 0.467739 7 H s - 18 -0.403849 2 C pz 50 0.397114 11 H s + 6 1.677558 1 C s 45 -1.586469 10 C s + 24 -0.882066 5 H s 20 -0.781275 3 H s + 39 0.781882 9 H s 52 0.763293 12 H s + 22 -0.717420 4 H s 50 0.717147 11 H s + 7 -0.299335 1 C px 47 -0.291756 10 C py - Vector 25 Occ=0.000000D+00 E= 2.349614D-01 - MO Center= -3.6D-02, -2.0D-02, 2.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.925101D-01 + MO Center= 6.9D-01, -4.2D-01, 1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.987613 7 H s 50 -0.916143 11 H s - 22 0.881919 4 H s 24 -0.822124 5 H s - 46 -0.820290 10 C px 8 -0.772371 1 C py - 52 0.714115 12 H s 32 0.607920 6 C py - 37 -0.601601 8 H s 45 -0.575533 10 C s + 30 1.566630 6 C s 35 -0.947451 7 H s + 37 -0.929811 8 H s 45 -0.812924 10 C s + 39 0.647940 9 H s 52 0.632429 12 H s + 24 0.600163 5 H s 6 -0.595493 1 C s + 20 0.481368 3 H s 22 -0.424945 4 H s - Vector 26 Occ=0.000000D+00 E= 2.564470D-01 - MO Center= -4.2D-01, 3.1D-02, 3.5D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.987168D-01 + MO Center= -4.6D-01, -3.0D-02, -2.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.772593 2 C s 6 -1.190472 1 C s - 7 -1.083963 1 C px 47 0.976610 10 C py - 45 -0.906942 10 C s 16 -0.681247 2 C px - 30 -0.682303 6 C s 52 -0.526855 12 H s - 46 0.493317 10 C px 8 -0.447599 1 C py + 30 0.960016 6 C s 20 -0.885933 3 H s + 22 0.883211 4 H s 9 -0.851906 1 C pz + 50 0.791493 11 H s 48 -0.660618 10 C pz + 39 -0.653515 9 H s 35 -0.603708 7 H s + 37 -0.493097 8 H s 45 -0.440250 10 C s - Vector 27 Occ=0.000000D+00 E= 3.381434D-01 - MO Center= 3.5D-01, 4.0D-02, 4.3D-02, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.042866D-01 + MO Center= -8.3D-01, 4.6D-01, -5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.817999 2 C py 47 1.318658 10 C py - 32 -1.303489 6 C py 45 -1.251121 10 C s - 16 1.198449 2 C px 37 1.193802 8 H s - 7 1.168572 1 C px 35 -1.031947 7 H s - 6 0.994069 1 C s 31 -0.571840 6 C px + 50 1.056233 11 H s 39 -1.035044 9 H s + 20 0.942112 3 H s 22 -0.918170 4 H s + 48 -0.819935 10 C pz 9 0.746923 1 C pz + 47 -0.544531 10 C py 8 0.434202 1 C py + 44 -0.210884 10 C pz 5 0.195494 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.050447D-01 - MO Center= 9.7D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.352532D-01 + MO Center= 2.6D-01, -9.4D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.920352 6 C s 16 2.690219 2 C px - 31 2.363303 6 C px 15 2.281812 2 C s - 17 -1.340170 2 C py 32 -1.310250 6 C py - 8 0.864504 1 C py 46 -0.743750 10 C px - 6 0.554987 1 C s 52 0.555032 12 H s + 52 -1.083975 12 H s 24 1.019247 5 H s + 46 0.880338 10 C px 37 0.769342 8 H s + 35 -0.704831 7 H s 8 0.610997 1 C py + 22 -0.559919 4 H s 50 0.518278 11 H s + 7 -0.505398 1 C px 32 -0.478493 6 C py - Vector 29 Occ=0.000000D+00 E= 6.489566D-01 - MO Center= -5.3D-01, 2.5D-01, -8.1D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.491337D-01 + MO Center= -2.5D-01, 2.2D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.614060 1 C py 47 -0.554563 10 C py - 4 -0.489981 1 C py 46 -0.451354 10 C px - 42 0.393081 10 C px 23 0.351654 5 H s - 27 -0.331641 6 C px 51 0.332741 12 H s - 15 -0.325650 2 C s 9 -0.319899 1 C pz + 15 2.845182 2 C s 6 -1.130425 1 C s + 45 -1.050543 10 C s 7 -0.929752 1 C px + 47 0.919779 10 C py 30 -0.688147 6 C s + 16 -0.602373 2 C px 8 -0.584773 1 C py + 48 -0.514544 10 C pz 18 -0.321292 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448070D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.800770 2 C py 7 1.298992 1 C px + 16 1.265764 2 C px 32 -1.148445 6 C py + 6 1.119261 1 C s 37 1.118359 8 H s + 45 -1.111271 10 C s 47 1.112389 10 C py + 35 -1.089445 7 H s 18 -0.798227 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.356420D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.860122 6 C s 16 -2.570639 2 C px + 31 -2.390720 6 C px 15 -2.326846 2 C s + 18 -1.218174 2 C pz 17 1.200361 2 C py + 32 1.167702 6 C py 33 -1.115390 6 C pz + 8 -0.847743 1 C py 46 0.812320 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.490785D-01 + MO Center= -3.7D-01, 8.2D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.617610 10 C px 8 0.570690 1 C py + 42 0.467470 10 C px 4 -0.446420 1 C py + 9 -0.369887 1 C pz 23 0.368319 5 H s + 51 0.356527 12 H s 27 -0.305695 6 C px + 5 0.271509 1 C pz 47 -0.268902 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.917063D-01 + MO Center= -1.4D-01, -2.8D-01, 7.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.963367 1 C px 3 -0.619577 1 C px + 32 -0.610121 6 C py 47 0.552031 10 C py + 46 -0.429215 10 C px 31 -0.413896 6 C px + 16 0.405506 2 C px 48 -0.397200 10 C pz + 43 -0.366002 10 C py 17 0.317719 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014593D-01 + MO Center= 3.2D-01, -2.3D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.575677 6 C pz 9 0.545204 1 C pz + 47 0.546899 10 C py 33 0.485806 6 C pz + 14 -0.439095 2 C pz 48 0.342828 10 C pz + 43 -0.309527 10 C py 16 -0.297755 2 C px + 7 -0.290332 1 C px 13 -0.287243 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.106008D-01 + MO Center= 4.1D-02, 1.8D-01, -8.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.813090 10 C py 16 0.806778 2 C px + 15 -0.705075 2 C s 48 0.631863 10 C pz + 7 0.625596 1 C px 8 0.605100 1 C py + 43 0.535886 10 C py 30 -0.482985 6 C s + 3 -0.472957 1 C px 18 0.467659 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678101D-01 + MO Center= -3.8D-01, 8.5D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.879636 1 C pz 48 -0.881132 10 C pz + 8 0.542871 1 C py 44 0.524547 10 C pz + 5 -0.513562 1 C pz 47 -0.503281 10 C py + 19 0.334799 3 H s 38 -0.334008 9 H s + 4 -0.325127 1 C py 21 -0.312434 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124238D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.826200 6 C pz 29 -0.720801 6 C pz + 32 0.495685 6 C py 28 -0.435539 6 C py + 18 -0.419058 2 C pz 14 0.391253 2 C pz + 17 -0.343327 2 C py 13 0.256443 2 C py + 38 -0.251948 9 H s 19 -0.245369 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.411864D-01 + MO Center= 6.3D-02, -1.6D-01, 7.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037321 2 C py 47 0.799576 10 C py + 7 0.657118 1 C px 13 -0.641332 2 C py + 16 0.610945 2 C px 8 0.479056 1 C py + 48 -0.480304 10 C pz 18 -0.452602 2 C pz + 34 0.404397 7 H s 23 0.387242 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.497490D-01 + MO Center= 1.2D+00, -6.5D-01, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.674412 8 H s 31 0.655730 6 C px + 34 -0.561188 7 H s 7 0.532476 1 C px + 30 0.501764 6 C s 12 -0.497603 2 C px + 27 -0.468297 6 C px 46 0.342055 10 C px + 33 0.307946 6 C pz 16 0.292179 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.993704D-01 + MO Center= -9.1D-02, 5.6D-03, -1.4D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.651307 2 C px 30 -1.381479 6 C s + 18 1.253474 2 C pz 46 -1.022387 10 C px + 9 -0.913732 1 C pz 6 0.784925 1 C s + 45 0.759425 10 C s 8 0.645282 1 C py + 24 0.576432 5 H s 52 0.567156 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.314601D-01 + MO Center= -1.3D-01, -1.9D-02, -9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.106196 10 C pz 9 0.992000 1 C pz + 8 0.983547 1 C py 17 -0.924510 2 C py + 18 -0.925691 2 C pz 16 0.823386 2 C px + 47 0.734525 10 C py 46 -0.654767 10 C px + 50 -0.649559 11 H s 22 -0.641571 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.726172D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.960215 2 C px 30 -0.774388 6 C s + 18 0.523223 2 C pz 38 0.498481 9 H s + 19 0.493323 3 H s 46 -0.491573 10 C px + 21 0.485260 4 H s 49 0.485923 11 H s + 8 0.464076 1 C py 17 -0.465653 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.938907D-01 + MO Center= 1.2D-01, -1.2D-01, 2.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.319264 10 C px 17 -1.050102 2 C py + 8 0.917848 1 C py 52 -0.778766 12 H s + 24 0.771851 5 H s 16 -0.766778 2 C px + 9 -0.733450 1 C pz 6 -0.710536 1 C s + 35 0.704885 7 H s 37 -0.701026 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043106D+00 + MO Center= -7.0D-01, 2.2D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711592 3 H s 18 0.688476 2 C pz + 39 0.642698 9 H s 50 -0.630087 11 H s + 19 -0.584534 3 H s 22 -0.574332 4 H s + 38 -0.570054 9 H s 21 0.541135 4 H s + 49 0.542405 11 H s 14 -0.385144 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053008D+00 + MO Center= 8.8D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453354 6 C py 35 1.307803 7 H s + 37 -1.274835 8 H s 31 0.922203 6 C px + 46 -0.765914 10 C px 28 -0.724114 6 C py + 33 -0.607807 6 C pz 8 -0.571867 1 C py + 22 0.550490 4 H s 24 -0.511092 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077609D+00 + MO Center= -9.5D-01, 3.4D-01, -6.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.011273 9 H s 20 1.005229 3 H s + 50 0.911620 11 H s 22 -0.896016 4 H s + 38 0.630719 9 H s 19 -0.613190 3 H s + 9 0.584961 1 C pz 48 -0.560059 10 C pz + 49 -0.542250 11 H s 21 0.532585 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087128D+00 + MO Center= -1.4D-01, -1.6D-01, 8.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.810673 5 H s 51 -0.726540 12 H s + 24 -0.628811 5 H s 32 -0.591391 6 C py + 52 0.527904 12 H s 17 -0.493704 2 C py + 31 -0.451478 6 C px 46 0.445099 10 C px + 16 -0.409044 2 C px 7 -0.398683 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110519D+00 + MO Center= 3.6D-01, -1.4D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942844 12 H s 24 0.926244 5 H s + 51 -0.791208 12 H s 23 -0.722053 5 H s + 31 0.676090 6 C px 37 -0.657687 8 H s + 35 -0.604231 7 H s 27 -0.416259 6 C px + 30 0.390374 6 C s 6 -0.358142 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146120D+00 + MO Center= -6.7D-01, 3.2D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.856587 12 H s 8 0.801056 1 C py + 47 0.771703 10 C py 24 0.762541 5 H s + 46 0.635338 10 C px 45 0.580647 10 C s + 6 -0.542641 1 C s 50 -0.504182 11 H s + 21 -0.499579 4 H s 49 0.496415 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167345D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739203 2 C px 30 -1.658582 6 C s + 31 1.392435 6 C px 17 -1.347238 2 C py + 18 1.322468 2 C pz 15 0.716782 2 C s + 35 -0.720237 7 H s 37 -0.718248 8 H s + 6 0.686899 1 C s 45 0.687579 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423851D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291573 6 C s 26 -1.248881 6 C s + 11 -0.931093 2 C s 15 0.903866 2 C s + 16 -0.804880 2 C px 37 -0.615772 8 H s + 35 -0.597624 7 H s 41 -0.543364 10 C s + 2 -0.539825 1 C s 45 0.526382 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512096D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087396 2 C py 32 -2.203263 6 C py + 16 2.188338 2 C px 31 -1.426261 6 C px + 45 -1.424831 10 C s 18 -1.347679 2 C pz + 6 1.338717 1 C s 33 0.982872 6 C pz + 7 0.859392 1 C px 35 -0.764618 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742172D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.722635 6 C s 6 -1.960484 1 C s + 45 -1.857298 10 C s 15 -1.784402 2 C s + 16 -1.726983 2 C px 26 -1.310109 6 C s + 41 0.959874 10 C s 2 0.929304 1 C s + 31 -0.911021 6 C px 18 -0.726303 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911553D+00 + MO Center= 4.5D-02, -8.1D-02, 2.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.939677 2 C s 45 -2.738553 10 C s + 6 -2.624666 1 C s 30 -2.185496 6 C s + 11 -1.624639 2 C s 41 0.972558 10 C s + 2 0.935517 1 C s 7 -0.601707 1 C px + 31 0.572842 6 C px 52 0.499344 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034969D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.099045 1 C s 45 -3.984816 10 C s + 17 2.205148 2 C py 16 1.606512 2 C px + 2 -1.511116 1 C s 41 1.472630 10 C s + 18 -0.962540 2 C pz 32 -0.870128 6 C py + 7 0.759442 1 C px 47 0.711586 10 C py center of mass -------------- - x = 0.03071356 y = -0.01411219 z = 0.14147242 + x = 0.16349932 y = -0.23719364 z = 0.08716439 moments of inertia (a.u.) ------------------ - 195.189821663786 -13.812219889959 -6.215553118840 - -13.812219889959 221.922418129227 42.837129407051 - -6.215553118840 42.837129407051 369.053157554314 + 215.522403952115 -22.414190580116 -23.573824089151 + -22.414190580116 251.316536313176 78.814282219962 + -23.573824089151 78.814282219962 341.704514173543 Multipole analysis of the density --------------------------------- @@ -125210,19 +214553,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.208739 -0.093585 -0.093585 -0.021569 - 1 0 1 0 0.012239 0.118595 0.118595 -0.224951 - 1 0 0 1 -0.129956 -1.909162 -1.909162 3.688367 + 1 1 0 0 -0.158840 -2.117282 -2.117282 4.075724 + 1 0 1 0 0.063885 3.553665 3.553665 -7.043444 + 1 0 0 1 -0.105314 -1.091358 -1.091358 2.077402 - 2 2 0 0 -19.107981 -73.612065 -73.612065 128.116150 - 2 1 1 0 0.342276 -4.780066 -4.780066 9.902407 - 2 1 0 1 -0.323463 -1.754680 -1.754680 3.185897 - 2 0 2 0 -19.322269 -65.313654 -65.313654 111.305040 - 2 0 1 1 0.157427 13.207364 13.207364 -26.257301 - 2 0 0 2 -21.249170 -20.103346 -20.103346 18.957522 + 2 2 0 0 -19.101521 -71.089238 -71.089238 123.076955 + 2 1 1 0 0.271141 -6.891880 -6.891880 14.054901 + 2 1 0 1 0.170366 -7.140787 -7.140787 14.451940 + 2 0 2 0 -19.391429 -60.973543 -60.973543 102.555657 + 2 0 1 1 -0.795615 24.710535 24.710535 -50.216684 + 2 0 0 2 -20.414477 -31.955006 -31.955006 43.495535 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -125243,28 +214647,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.420415 -1.323912 0.316877 -0.002143 0.002973 -0.006399 - 2 C 0.160862 -0.066113 0.448041 -0.002691 0.008938 -0.017692 - 3 H -2.966150 -1.815831 -1.641230 -0.005859 -0.002690 -0.003485 - 4 H -3.914802 -0.079071 1.037416 -0.002207 0.001761 -0.003150 - 5 H -2.346323 -3.057835 1.415311 0.005509 0.005377 -0.002201 - 6 C 2.376195 -1.264754 0.568474 0.001552 0.001961 -0.018078 - 7 H 2.499652 -3.211958 1.134193 -0.003871 0.007918 0.003092 - 8 H 4.103877 -0.184229 0.241255 0.000210 0.006420 -0.004624 - 9 H 0.419340 1.338268 -2.379320 0.019390 -0.061709 0.022508 - 10 C 0.176252 2.559962 -0.625505 -0.005631 0.014021 0.010626 - 11 H -1.484448 3.720562 -0.087963 -0.004766 0.010556 0.019812 - 12 H 1.909916 3.634049 -0.278614 0.000506 0.004474 -0.000408 + 1 C -2.249103 -1.561899 0.361382 -0.000079 0.000268 0.000258 + 2 C 0.320412 -0.308426 0.203207 -0.000459 0.000082 0.000782 + 3 H -2.920066 -2.011020 -1.550289 0.000874 0.000681 0.000094 + 4 H -3.643157 -0.281408 1.211981 -0.000477 0.000106 -0.000511 + 5 H -2.183791 -3.307283 1.465602 -0.000098 0.000133 -0.000214 + 6 C 2.414084 -1.315092 1.185502 -0.000301 -0.000011 0.000580 + 7 H 2.415646 -3.108289 2.184539 0.001312 -0.000779 -0.000294 + 8 H 4.230151 -0.382994 0.978307 -0.000400 0.000113 -0.000808 + 9 H -0.168889 1.781550 -3.253993 0.000248 -0.000515 0.000308 + 10 C 0.364353 2.144080 -1.280919 -0.000266 -0.000271 0.000297 + 11 H -0.995353 3.510626 -0.515410 0.000225 0.000439 -0.000658 + 12 H 2.242708 3.003396 -1.258368 -0.000579 -0.000245 0.000166 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.32199654803941 + neb: final energy -156.37301417433804 neb: running bead 8 NWChem DFT Module @@ -125274,6 +214678,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -125290,9 +214704,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -125321,7 +214735,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -125333,317 +214747,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 885.4 - Time prior to 1st pass: 885.4 + Time after variat. SCF: 140.5 + Time prior to 1st pass: 140.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214606 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.927D+05 #integrals = 8.817D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1144436 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3610975280 -2.76D+02 1.27D-04 3.64D-05 886.0 - d= 0,ls=0.0,diis 2 -156.3611058529 -8.32D-06 2.59D-05 5.42D-07 886.3 - d= 0,ls=0.0,diis 3 -156.3611058962 -4.33D-08 1.20D-05 6.28D-07 886.6 - d= 0,ls=0.0,diis 4 -156.3611059752 -7.90D-08 3.14D-06 2.68D-08 887.9 - d= 0,ls=0.0,diis 5 -156.3611059780 -2.85D-09 1.19D-06 5.54D-09 888.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3611059788 -7.45D-10 2.01D-07 6.78D-11 888.9 - d= 0,ls=0.0,diis 7 -156.3611059788 -1.02D-11 7.83D-08 5.21D-12 889.2 + d= 0,ls=0.0,diis 1 -156.3731347566 -2.76D+02 1.99D-06 7.90D-09 140.5 + d= 0,ls=0.0,diis 2 -156.3731347578 -1.24D-09 1.36D-06 3.14D-09 140.6 - Total DFT energy = -156.361105978767 - One electron energy = -446.010077013870 - Coulomb energy = 194.279175725744 - Exchange-Corr. energy = -24.599374916056 - Nuclear repulsion energy = 119.969170225415 + Total DFT energy = -156.373134757835 + One electron energy = -444.588639505882 + Coulomb energy = 193.559654821331 + Exchange-Corr. energy = -24.589373919182 + Nuclear repulsion energy = 119.245223845898 - Numeric. integr. density = 31.999982188819 + Numeric. integr. density = 31.999995094986 - Total iterative time = 3.8s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009852D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.013008D+01 + MO Center= 1.7D-01, -1.7D-01, 1.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985195 6 C s + 10 0.985521 2 C s 11 0.109944 2 C s + 15 -0.094813 2 C s 30 0.033006 6 C s - Vector 5 Occ=2.000000D+00 E=-8.089331D-01 - MO Center= 6.1D-02, 5.2D-02, 3.7D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011305D+01 + MO Center= -8.3D-01, -3.2D-01, -3.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.340888 2 C s 45 0.253009 10 C s - 6 0.221198 1 C s 30 0.185291 6 C s - 11 0.168327 2 C s 10 -0.162083 2 C s + 1 0.850441 1 C s 40 -0.500041 10 C s + 2 0.098197 1 C s 6 -0.085531 1 C s + 41 -0.058997 10 C s 45 0.054650 10 C s - Vector 6 Occ=2.000000D+00 E=-6.916193D-01 - MO Center= -7.4D-01, -1.3D-01, 1.1D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011246D+01 + MO Center= -1.6D-01, 6.3D-01, -4.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.537342 1 C s 45 -0.352100 10 C s - 1 -0.176179 1 C s 2 0.166798 1 C s + 40 0.849826 10 C s 1 0.499014 1 C s + 41 0.095804 10 C s 45 -0.077142 10 C s + 2 0.055004 1 C s 6 -0.041153 1 C s + 10 0.027004 2 C s - Vector 7 Occ=2.000000D+00 E=-6.768520D-01 - MO Center= 5.0D-01, 1.3D-01, 3.3D-02, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.010173D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413014 6 C s 45 -0.401932 10 C s - 26 0.169059 6 C s 25 -0.161516 6 C s + 25 0.985088 6 C s 26 0.106426 6 C s + 30 -0.080904 6 C s 15 0.025153 2 C s - Vector 8 Occ=2.000000D+00 E=-5.171765D-01 - MO Center= 3.7D-01, -1.4D-01, 1.2D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.028854D-01 + MO Center= 1.1D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476877 2 C s 30 -0.285370 6 C s - 45 -0.202798 10 C s 6 -0.185577 1 C s - 27 -0.184242 6 C px 43 -0.156501 10 C py + 15 0.333011 2 C s 6 0.240144 1 C s + 45 0.239193 10 C s 30 0.198757 6 C s + 11 0.171710 2 C s 10 -0.162015 2 C s + 26 0.113380 6 C s 25 -0.102710 6 C s + 1 -0.099640 1 C s 40 -0.099896 10 C s - Vector 9 Occ=2.000000D+00 E=-4.527084D-01 - MO Center= 3.0D-01, -9.6D-02, 1.3D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.901519D-01 + MO Center= -4.8D-01, 7.4D-02, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.242384 6 C py 3 -0.158868 1 C px - 34 -0.159060 7 H s 32 0.151329 6 C py + 6 0.475410 1 C s 45 -0.447847 10 C s + 1 -0.155821 1 C s 2 0.147341 1 C s + 40 0.146678 10 C s 41 -0.138478 10 C s + 13 -0.106027 2 C py 23 0.095252 5 H s + 51 -0.091356 12 H s 19 0.087783 3 H s - Vector 10 Occ=2.000000D+00 E=-4.442406D-01 - MO Center= 8.6D-02, -4.1D-03, 9.6D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786509D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.200115 1 C py 27 0.195231 6 C px - 12 -0.163111 2 C px 42 -0.162238 10 C px - 43 -0.154861 10 C py 23 -0.151601 5 H s - 51 -0.152042 12 H s + 30 0.416608 6 C s 45 -0.313902 10 C s + 6 -0.268718 1 C s 26 0.172839 6 C s + 25 -0.163909 6 C s 12 0.158526 2 C px + 40 0.102549 10 C s 41 -0.098507 10 C s + 34 0.095255 7 H s 36 0.094429 8 H s - Vector 11 Occ=2.000000D+00 E=-4.356211D-01 - MO Center= -4.1D-01, 3.3D-01, -2.0D-01, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.207229D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.245149 10 C pz 38 -0.177292 9 H s - 48 0.173355 10 C pz 5 0.161647 1 C pz - 39 -0.158999 9 H s + 15 0.463842 2 C s 30 -0.282844 6 C s + 6 -0.187494 1 C s 45 -0.185104 10 C s + 27 -0.177569 6 C px 3 0.140044 1 C px + 43 -0.140111 10 C py 11 0.138836 2 C s + 10 -0.134528 2 C s 34 -0.127298 7 H s - Vector 12 Occ=2.000000D+00 E=-3.874796D-01 - MO Center= -9.2D-01, -1.8D-02, -2.5D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.515335D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.311832 1 C pz 9 0.248938 1 C pz - 19 -0.210085 3 H s 20 -0.197604 3 H s - 44 -0.185892 10 C pz + 28 0.217253 6 C py 3 -0.174250 1 C px + 13 0.158496 2 C py 34 -0.147502 7 H s + 32 0.140283 6 C py 36 0.139755 8 H s + 27 0.137451 6 C px 12 0.121648 2 C px + 42 0.122071 10 C px 35 -0.118920 7 H s - Vector 13 Occ=2.000000D+00 E=-3.718686D-01 - MO Center= -3.1D-01, -3.7D-01, 2.5D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.436993D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221623 1 C py 27 -0.200982 6 C px - 3 -0.187324 1 C px 8 0.178592 1 C py - 23 -0.171705 5 H s 21 0.170726 4 H s - 22 0.167368 4 H s 24 -0.158534 5 H s - 36 -0.154790 8 H s 37 -0.152568 8 H s + 4 0.197501 1 C py 12 -0.187548 2 C px + 27 0.187419 6 C px 42 -0.186543 10 C px + 23 -0.153711 5 H s 51 -0.147517 12 H s + 8 0.141403 1 C py 46 -0.137147 10 C px + 30 0.124742 6 C s 16 -0.123959 2 C px - Vector 14 Occ=2.000000D+00 E=-3.612526D-01 - MO Center= 6.6D-02, 7.2D-01, -8.3D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.298821D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.273921 10 C px 12 -0.239202 2 C px - 46 0.225845 10 C px 51 0.184884 12 H s - 52 0.185377 12 H s 3 0.178224 1 C px - 27 0.164758 6 C px 50 -0.159261 11 H s - 49 -0.150953 11 H s + 5 0.211699 1 C pz 44 0.211477 10 C pz + 9 0.155785 1 C pz 48 0.156205 10 C pz + 38 -0.139941 9 H s 19 -0.138912 3 H s + 14 0.134690 2 C pz 21 0.135285 4 H s + 49 0.134187 11 H s 4 0.128478 1 C py - Vector 15 Occ=2.000000D+00 E=-3.301396D-01 - MO Center= 1.9D-01, -3.9D-02, 8.3D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.841272D-01 + MO Center= -7.3D-01, 2.5D-01, -3.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.280351 2 C py 43 -0.233572 10 C py - 17 0.193835 2 C py 47 -0.179916 10 C py - 4 -0.171331 1 C py 28 -0.168329 6 C py - 35 0.164314 7 H s 44 0.164327 10 C pz - 3 -0.152265 1 C px + 5 0.239455 1 C pz 44 -0.234953 10 C pz + 9 0.191619 1 C pz 48 -0.187730 10 C pz + 38 0.166900 9 H s 19 -0.164300 3 H s + 21 0.158604 4 H s 49 -0.155784 11 H s + 39 0.151837 9 H s 20 -0.149208 3 H s - Vector 16 Occ=2.000000D+00 E=-2.372577D-01 - MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.692239D-01 + MO Center= 5.1D-02, -9.4D-02, 3.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.366983 6 C pz 29 0.339319 6 C pz - 18 0.318017 2 C pz 14 0.299389 2 C pz + 42 0.245196 10 C px 4 0.196168 1 C py + 46 0.192946 10 C px 51 0.174422 12 H s + 23 -0.173325 5 H s 24 -0.163967 5 H s + 52 0.164575 12 H s 8 0.154698 1 C py + 28 -0.153929 6 C py 5 -0.129296 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.293540D-02 - MO Center= 4.4D-01, -2.8D-01, 1.7D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.650493D-01 + MO Center= -8.1D-02, -2.4D-02, -3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606531 6 C pz 18 0.586065 2 C pz - 20 0.404358 3 H s 14 0.359415 2 C pz - 39 0.351995 9 H s 29 -0.315533 6 C pz - 17 0.175691 2 C py 32 -0.165608 6 C py - 6 -0.162376 1 C s 9 0.154724 1 C pz + 12 0.229047 2 C px 27 -0.205769 6 C px + 3 -0.203769 1 C px 42 -0.180458 10 C px + 7 -0.157329 1 C px 46 -0.154543 10 C px + 16 0.144089 2 C px 50 0.115469 11 H s + 31 -0.113197 6 C px 22 0.111225 4 H s - Vector 18 Occ=0.000000D+00 E= 1.170816D-01 - MO Center= -3.4D-01, 2.8D-01, -1.1D-01, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.342100D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.244453 1 C s 45 1.180364 10 C s - 22 -0.729733 4 H s 50 -0.659773 11 H s - 39 -0.638154 9 H s 52 -0.619580 12 H s - 24 -0.608248 5 H s 30 0.590686 6 C s - 20 -0.579497 3 H s 37 -0.561773 8 H s + 13 0.227617 2 C py 43 -0.219318 10 C py + 3 -0.203747 1 C px 47 -0.171376 10 C py + 12 0.157268 2 C px 7 -0.156201 1 C px + 17 0.156904 2 C py 35 0.153387 7 H s + 37 -0.153623 8 H s 4 -0.151313 1 C py - Vector 19 Occ=0.000000D+00 E= 1.586286D-01 - MO Center= 2.3D-02, 5.2D-01, -1.5D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.416483D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.939077 12 H s 46 -0.813030 10 C px - 24 0.706279 5 H s 50 -0.705513 11 H s - 37 0.689287 8 H s 22 -0.647603 4 H s - 39 -0.585539 9 H s 30 -0.501568 6 C s - 7 -0.484238 1 C px 8 0.472362 1 C py + 33 0.325883 6 C pz 29 0.300526 6 C pz + 18 0.267089 2 C pz 14 0.262861 2 C pz + 32 0.185045 6 C py 28 0.171352 6 C py + 13 0.155733 2 C py 17 0.154712 2 C py + 20 0.126486 3 H s 39 0.127055 9 H s - Vector 20 Occ=0.000000D+00 E= 1.690380D-01 - MO Center= 3.5D-01, -6.0D-01, 3.1D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.556435D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.154302 7 H s 32 0.768269 6 C py - 24 0.732194 5 H s 37 -0.709638 8 H s - 8 0.641635 1 C py 50 0.497598 11 H s - 22 -0.383448 4 H s 48 -0.366512 10 C pz - 52 -0.360895 12 H s 46 0.348660 10 C px + 33 -0.549284 6 C pz 18 0.522544 2 C pz + 14 0.319237 2 C pz 32 -0.314185 6 C py + 17 0.311450 2 C py 29 -0.293904 6 C pz + 39 0.276603 9 H s 20 0.273743 3 H s + 22 -0.249479 4 H s 50 -0.242726 11 H s - Vector 21 Occ=0.000000D+00 E= 1.791715D-01 - MO Center= 1.8D-02, -1.5D-01, -2.0D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.199322D-01 + MO Center= -1.9D-01, 2.9D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.048740 6 C s 37 -0.876673 8 H s - 20 0.783732 3 H s 39 0.756052 9 H s - 24 0.674122 5 H s 6 -0.624221 1 C s - 50 -0.596120 11 H s 8 0.577113 1 C py - 22 -0.543015 4 H s 35 -0.516500 7 H s + 6 1.244421 1 C s 45 1.231548 10 C s + 52 -0.695183 12 H s 24 -0.681255 5 H s + 30 0.659854 6 C s 22 -0.635401 4 H s + 20 -0.626177 3 H s 50 -0.628116 11 H s + 39 -0.616835 9 H s 37 -0.537009 8 H s - Vector 22 Occ=0.000000D+00 E= 1.834570D-01 - MO Center= -7.9D-01, 2.9D-01, -3.2D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.580381D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.753173 1 C s 45 -1.566638 10 C s - 39 1.015578 9 H s 22 -0.900437 4 H s - 20 -0.784699 3 H s 24 -0.678822 5 H s - 52 0.658924 12 H s 50 0.534045 11 H s - 48 0.376156 10 C pz 7 -0.283896 1 C px + 52 0.826012 12 H s 46 -0.807796 10 C px + 24 0.745078 5 H s 50 -0.685391 11 H s + 39 -0.663763 9 H s 22 -0.654366 4 H s + 20 -0.605985 3 H s 37 0.536177 8 H s + 8 0.508235 1 C py 7 -0.445556 1 C px - Vector 23 Occ=0.000000D+00 E= 2.032760D-01 - MO Center= 1.2D-01, -6.7D-02, 1.3D-01, r^2= 6.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.662229D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.378050 6 C s 35 -0.906821 7 H s - 45 -0.871246 10 C s 9 -0.718494 1 C pz - 20 -0.721241 3 H s 37 -0.693947 8 H s - 52 0.679100 12 H s 50 0.660060 11 H s - 22 0.644052 4 H s 48 -0.561195 10 C pz + 35 1.011444 7 H s 37 -0.899101 8 H s + 32 0.661297 6 C py 24 0.575180 5 H s + 6 0.550820 1 C s 45 -0.550460 10 C s + 8 0.529470 1 C py 52 -0.429538 12 H s + 22 -0.416290 4 H s 20 -0.413563 3 H s - Vector 24 Occ=0.000000D+00 E= 2.083467D-01 - MO Center= -8.4D-01, 3.5D-01, -3.8D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.833445D-01 + MO Center= -5.9D-01, 1.2D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.097380 3 H s 9 0.952307 1 C pz - 39 -0.944463 9 H s 50 0.930580 11 H s - 48 -0.799366 10 C pz 22 -0.661791 4 H s - 24 -0.561706 5 H s 45 -0.506814 10 C s - 52 0.491343 12 H s 47 -0.403782 10 C py + 6 1.668856 1 C s 45 -1.602118 10 C s + 24 -0.862806 5 H s 39 0.776016 9 H s + 52 0.777231 12 H s 20 -0.770190 3 H s + 22 -0.735010 4 H s 50 0.728082 11 H s + 7 -0.304832 1 C px 47 -0.299059 10 C py - Vector 25 Occ=0.000000D+00 E= 2.328324D-01 - MO Center= 2.6D-02, 4.6D-02, 2.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.934408D-01 + MO Center= 8.3D-01, -5.0D-01, 2.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.942457 5 H s 52 -0.919013 12 H s - 35 -0.859753 7 H s 46 0.849793 10 C px - 22 -0.803383 4 H s 8 0.795521 1 C py - 50 0.785866 11 H s 37 0.638590 8 H s - 15 -0.623638 2 C s 45 0.574926 10 C s + 30 1.662813 6 C s 35 -1.001003 7 H s + 37 -0.977362 8 H s 45 -0.818825 10 C s + 6 -0.660986 1 C s 52 0.661978 12 H s + 24 0.640008 5 H s 39 0.550048 9 H s + 20 0.420378 3 H s 8 0.375126 1 C py - Vector 26 Occ=0.000000D+00 E= 2.572753D-01 - MO Center= -3.5D-01, 8.4D-02, -5.0D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.981311D-01 + MO Center= -5.7D-01, 9.8D-02, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.814628 2 C s 6 -1.128496 1 C s - 7 -1.052823 1 C px 45 -1.025279 10 C s - 47 1.006291 10 C py 30 -0.739992 6 C s - 16 -0.636952 2 C px 52 -0.461273 12 H s - 8 -0.456124 1 C py 46 0.451294 10 C px + 22 -0.905398 4 H s 20 0.889880 3 H s + 9 0.850996 1 C pz 50 -0.851838 11 H s + 30 -0.797940 6 C s 39 0.744560 9 H s + 48 0.724112 10 C pz 35 0.498412 7 H s + 47 0.435488 10 C py 37 0.417679 8 H s - Vector 27 Occ=0.000000D+00 E= 3.437366D-01 - MO Center= 2.8D-01, 2.7D-02, 4.2D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.041215D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.857829 2 C py 32 -1.299036 6 C py - 47 1.267930 10 C py 16 1.235888 2 C px - 7 1.229551 1 C px 37 1.181828 8 H s - 45 -1.178483 10 C s 35 -1.040816 7 H s - 6 1.032807 1 C s 31 -0.594793 6 C px + 50 1.034194 11 H s 39 -1.020940 9 H s + 20 0.963553 3 H s 22 -0.945126 4 H s + 48 -0.812396 10 C pz 9 0.768152 1 C pz + 47 -0.521100 10 C py 8 0.448691 1 C py + 44 -0.209390 10 C pz 5 0.200424 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.180492D-01 - MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353567D-01 + MO Center= 2.6D-01, -1.2D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.940131 6 C s 16 2.732086 2 C px - 31 2.441979 6 C px 15 2.292229 2 C s - 17 -1.361290 2 C py 32 -1.332334 6 C py - 8 0.907157 1 C py 46 -0.766272 10 C px - 52 0.579344 12 H s 6 0.558570 1 C s + 52 -1.076317 12 H s 24 1.029037 5 H s + 46 0.880456 10 C px 37 0.764933 8 H s + 35 -0.716626 7 H s 8 0.600180 1 C py + 22 -0.537668 4 H s 7 -0.520084 1 C px + 50 0.508488 11 H s 32 -0.482606 6 C py - Vector 29 Occ=0.000000D+00 E= 6.524661D-01 - MO Center= -4.5D-01, 1.6D-01, -3.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.490344D-01 + MO Center= -2.4D-01, 7.8D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.579430 1 C py 46 -0.485147 10 C px - 4 -0.465886 1 C py 47 -0.415266 10 C py - 42 0.398392 10 C px 27 -0.379206 6 C px - 23 0.370339 5 H s 51 0.334245 12 H s - 7 -0.291381 1 C px 21 -0.291172 4 H s + 15 2.844780 2 C s 6 -1.118573 1 C s + 45 -1.059974 10 C s 47 0.926943 10 C py + 7 -0.918600 1 C px 30 -0.689493 6 C s + 16 -0.599627 2 C px 8 -0.593810 1 C py + 48 -0.515316 10 C pz 18 -0.311280 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448189D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.804586 2 C py 7 1.300818 1 C px + 16 1.266626 2 C px 32 -1.146945 6 C py + 6 1.121208 1 C s 37 1.114849 8 H s + 45 -1.115431 10 C s 47 1.112635 10 C py + 35 -1.093884 7 H s 18 -0.798874 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.360510D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857489 6 C s 16 -2.558964 2 C px + 31 -2.386375 6 C px 15 -2.330061 2 C s + 18 -1.230966 2 C pz 17 1.202344 2 C py + 32 1.156380 6 C py 33 -1.137081 6 C pz + 8 -0.843783 1 C py 46 0.812524 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489083D-01 + MO Center= -3.7D-01, 8.5D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623339 10 C px 8 0.575445 1 C py + 42 0.469831 10 C px 4 -0.449873 1 C py + 9 -0.365635 1 C pz 23 0.366460 5 H s + 51 0.358044 12 H s 27 -0.299906 6 C px + 5 0.270405 1 C pz 47 -0.265555 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.920225D-01 + MO Center= -1.0D-01, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.941599 1 C px 32 -0.608403 6 C py + 3 -0.602307 1 C px 47 0.583956 10 C py + 31 -0.418118 6 C px 46 -0.416138 10 C px + 48 -0.413933 10 C pz 43 -0.386868 10 C py + 16 0.370678 2 C px 17 0.337531 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017734D-01 + MO Center= 3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.567105 6 C pz 9 0.534169 1 C pz + 33 0.486377 6 C pz 47 0.463004 10 C py + 14 -0.455132 2 C pz 48 0.401637 10 C pz + 13 -0.289540 2 C py 5 -0.267640 1 C pz + 32 0.263884 6 C py 28 -0.257526 6 C py + + Vector 32 Occ=0.000000D+00 E= 7.103194D-01 + MO Center= -6.3D-03, 1.4D-01, -8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.844803 2 C px 47 -0.839359 10 C py + 15 -0.715754 2 C s 7 0.678088 1 C px + 8 0.597525 1 C py 48 0.588635 10 C pz + 43 0.548677 10 C py 3 -0.507520 1 C px + 30 -0.501265 6 C s 18 0.468517 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679331D-01 + MO Center= -3.7D-01, 8.1D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882575 1 C pz 48 -0.882071 10 C pz + 8 0.536550 1 C py 44 0.521583 10 C pz + 5 -0.515069 1 C pz 47 -0.510101 10 C py + 19 0.330535 3 H s 38 -0.329484 9 H s + 4 -0.318432 1 C py 21 -0.316221 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127614D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830347 6 C pz 29 -0.722761 6 C pz + 32 0.495941 6 C py 18 -0.449077 2 C pz + 28 -0.433811 6 C py 14 0.402974 2 C pz + 17 -0.328874 2 C py 13 0.254571 2 C py + 38 -0.250112 9 H s 19 -0.244085 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.417494D-01 + MO Center= 2.5D-02, -1.3D-01, 4.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.039609 2 C py 47 0.805486 10 C py + 7 0.678003 1 C px 16 0.641745 2 C px + 13 -0.636787 2 C py 8 0.491149 1 C py + 48 -0.473221 10 C pz 18 -0.457055 2 C pz + 23 0.391567 5 H s 51 -0.374065 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.493561D-01 + MO Center= 1.2D+00, -6.7D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675590 8 H s 31 0.660803 6 C px + 34 -0.582713 7 H s 30 0.511578 6 C s + 7 0.497781 1 C px 12 -0.478032 2 C px + 27 -0.471631 6 C px 46 0.335358 10 C px + 33 0.312649 6 C pz 32 -0.267089 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.001989D-01 + MO Center= -9.9D-02, -2.0D-03, -3.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.725453 2 C px 30 -1.431192 6 C s + 18 1.150735 2 C pz 46 -1.086682 10 C px + 9 -0.832775 1 C pz 6 0.799281 1 C s + 45 0.777805 10 C s 8 0.720159 1 C py + 17 -0.656383 2 C py 24 0.592377 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305845D-01 + MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.162157 10 C pz 9 1.082702 1 C pz + 18 -1.041138 2 C pz 8 0.909976 1 C py + 17 -0.874099 2 C py 47 0.741945 10 C py + 16 0.652633 2 C px 50 -0.619871 11 H s + 22 -0.613674 4 H s 46 -0.537235 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.724287D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.961009 2 C px 30 -0.771938 6 C s + 18 0.509370 2 C pz 38 0.496606 9 H s + 46 -0.497220 10 C px 19 0.492460 3 H s + 21 0.486961 4 H s 49 0.487900 11 H s + 17 -0.465770 2 C py 8 0.460196 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938591D-01 + MO Center= 1.1D-01, -1.3D-01, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.322749 10 C px 17 -1.051951 2 C py + 8 0.926426 1 C py 52 -0.776466 12 H s + 24 0.772099 5 H s 16 -0.757802 2 C px + 9 -0.721910 1 C pz 6 -0.708710 1 C s + 35 0.701667 7 H s 37 -0.699454 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043464D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697078 3 H s 18 0.683811 2 C pz + 39 0.640172 9 H s 50 -0.635827 11 H s + 22 -0.602238 4 H s 19 -0.581612 3 H s + 38 -0.567548 9 H s 21 0.551931 4 H s + 49 0.549873 11 H s 14 -0.384440 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053040D+00 + MO Center= 9.2D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.456517 6 C py 35 1.313239 7 H s + 37 -1.291036 8 H s 31 0.950615 6 C px + 46 -0.763903 10 C px 28 -0.725239 6 C py + 33 -0.619006 6 C pz 8 -0.562956 1 C py + 24 -0.508350 5 H s 22 0.502374 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077447D+00 + MO Center= -9.7D-01, 3.6D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.997940 9 H s 20 0.991955 3 H s + 50 0.930091 11 H s 22 -0.917132 4 H s + 38 0.618532 9 H s 19 -0.604022 3 H s + 9 0.588533 1 C pz 48 -0.570676 10 C pz + 49 -0.558285 11 H s 21 0.549658 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086606D+00 + MO Center= -1.1D-01, -1.2D-01, 4.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.797040 5 H s 51 -0.742148 12 H s + 24 -0.613229 5 H s 32 -0.581162 6 C py + 52 0.547173 12 H s 17 -0.503937 2 C py + 46 0.442182 10 C px 31 -0.432697 6 C px + 16 -0.400113 2 C px 7 -0.387568 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110317D+00 + MO Center= 3.4D-01, -1.8D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.942352 12 H s 24 0.935386 5 H s + 51 -0.781934 12 H s 23 -0.738502 5 H s + 31 0.667663 6 C px 37 -0.648065 8 H s + 35 -0.606141 7 H s 27 -0.413153 6 C px + 30 0.393423 6 C s 6 -0.344143 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145328D+00 + MO Center= -6.7D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.849495 12 H s 8 0.802896 1 C py + 24 0.777506 5 H s 47 0.756784 10 C py + 46 0.634556 10 C px 45 0.571318 10 C s + 6 -0.543862 1 C s 21 -0.493304 4 H s + 49 0.491344 11 H s 19 -0.488126 3 H s + + Vector 47 Occ=0.000000D+00 E= 1.167273D+00 + MO Center= 2.5D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738514 2 C px 30 -1.656704 6 C s + 31 1.394822 6 C px 17 -1.336708 2 C py + 18 1.336595 2 C pz 35 -0.725645 7 H s + 37 -0.724025 8 H s 15 0.717194 2 C s + 6 0.681686 1 C s 45 0.684037 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423556D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288352 6 C s 26 -1.248554 6 C s + 11 -0.931093 2 C s 15 0.904419 2 C s + 16 -0.797068 2 C px 37 -0.613743 8 H s + 35 -0.600554 7 H s 2 -0.540540 1 C s + 41 -0.542999 10 C s 45 0.522883 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513505D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.093621 2 C py 16 2.184341 2 C px + 32 -2.193599 6 C py 31 -1.450172 6 C px + 45 -1.411147 10 C s 6 1.349285 1 C s + 18 -1.355304 2 C pz 33 0.977385 6 C pz + 7 0.863869 1 C px 35 -0.756345 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742354D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.730640 6 C s 6 -1.941283 1 C s + 45 -1.866689 10 C s 15 -1.794112 2 C s + 16 -1.704100 2 C px 26 -1.312102 6 C s + 41 0.954180 10 C s 2 0.931440 1 C s + 31 -0.928802 6 C px 18 -0.752816 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912056D+00 + MO Center= 4.2D-02, -8.7D-02, 1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938365 2 C s 45 -2.725115 10 C s + 6 -2.644814 1 C s 30 -2.181554 6 C s + 11 -1.623112 2 C s 41 0.969077 10 C s + 2 0.943619 1 C s 7 -0.605097 1 C px + 31 0.574732 6 C px 52 0.500020 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034555D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.089184 1 C s 45 -4.007929 10 C s + 17 2.222988 2 C py 16 1.602295 2 C px + 2 -1.504892 1 C s 41 1.477620 10 C s + 18 -0.973308 2 C pz 32 -0.870739 6 C py + 7 0.759048 1 C px 47 0.717454 10 C py center of mass -------------- - x = 0.01905392 y = 0.00207484 z = 0.11157614 + x = 0.16511449 y = -0.23908453 z = 0.08348045 moments of inertia (a.u.) ------------------ - 200.424813645112 -13.715805417520 -8.985780735299 - -13.715805417520 224.928026609520 49.196496767217 - -8.985780735299 49.196496767217 369.490576283421 + 216.018249953140 -22.647149495005 -23.734945189093 + -22.647149495005 251.130111164659 78.979554060771 + -23.734945189093 78.979554060771 341.516113398796 Multipole analysis of the density --------------------------------- @@ -125652,19 +215320,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.174507 0.174667 0.174667 -0.523840 - 1 0 1 0 0.037900 -0.245872 -0.245872 0.529644 - 1 0 0 1 -0.168696 -1.403172 -1.403172 2.637647 + 1 1 0 0 -0.160063 -2.138963 -2.138963 4.117863 + 1 0 1 0 0.068452 3.581444 3.581444 -7.094436 + 1 0 0 1 -0.096949 -1.048118 -1.048118 1.999286 - 2 2 0 0 -19.038335 -73.289423 -73.289423 127.540511 - 2 1 1 0 0.246107 -4.722199 -4.722199 9.690504 - 2 1 0 1 -0.197736 -2.537695 -2.537695 4.877654 - 2 0 2 0 -19.179192 -66.045156 -66.045156 112.911120 - 2 0 1 1 -0.232686 15.218391 15.218391 -30.669467 - 2 0 0 2 -20.908840 -21.234921 -21.234921 21.561002 + 2 2 0 0 -19.107536 -70.957525 -70.957525 122.807515 + 2 1 1 0 0.284843 -6.958680 -6.958680 14.202203 + 2 1 0 1 0.184361 -7.188923 -7.188923 14.562208 + 2 0 2 0 -19.403540 -61.062806 -61.062806 102.722071 + 2 0 1 1 -0.799278 24.756515 24.756515 -50.312308 + 2 0 0 2 -20.396549 -32.032638 -32.032638 43.668727 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -125685,28 +215414,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.414295 -1.333109 0.314917 -0.001598 0.001698 -0.002944 - 2 C 0.160847 -0.063114 0.370395 -0.000702 0.002408 0.000692 - 3 H -3.026362 -1.661647 -1.655586 -0.003788 -0.001195 -0.002773 - 4 H -3.875565 -0.139258 1.178978 -0.002175 0.001501 -0.002603 - 5 H -2.335810 -3.155209 1.271988 0.002753 0.002711 -0.001650 - 6 C 2.371930 -1.234311 0.637432 0.000430 0.002037 -0.005454 - 7 H 2.513583 -3.209403 1.143494 -0.002040 0.002515 -0.000208 - 8 H 4.102023 -0.178634 0.262122 -0.000204 0.005006 -0.005331 - 9 H -0.002982 1.979987 -2.699407 0.006890 -0.023614 0.010493 - 10 C 0.149641 2.560407 -0.718523 -0.000091 0.002096 0.003885 - 11 H -1.430162 3.724789 -0.050275 0.000101 0.002309 0.006109 - 12 H 1.922695 3.589779 -0.438996 0.000424 0.002527 -0.000215 + 1 C -2.244768 -1.567233 0.357953 -0.000003 0.000215 0.000162 + 2 C 0.324417 -0.313419 0.188309 -0.000376 0.000055 0.000503 + 3 H -2.942984 -2.000650 -1.547584 0.000602 0.000496 0.000092 + 4 H -3.625135 -0.293114 1.239964 -0.000292 0.000081 -0.000376 + 5 H -2.167332 -3.321502 1.447505 -0.000065 0.000128 -0.000182 + 6 C 2.412762 -1.314666 1.186881 -0.000241 -0.000006 0.000374 + 7 H 2.399498 -3.100109 2.198932 0.000964 -0.000523 -0.000167 + 8 H 4.231472 -0.384304 0.996435 -0.000299 0.000082 -0.000547 + 9 H -0.211115 1.805113 -3.250327 0.000206 -0.000365 0.000185 + 10 C 0.365411 2.144806 -1.285439 -0.000210 -0.000241 0.000235 + 11 H -0.965668 3.516773 -0.479363 0.000195 0.000288 -0.000412 + 12 H 2.252190 2.986429 -1.292495 -0.000480 -0.000212 0.000134 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.11 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.13 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.36110597876672 + neb: final energy -156.37313475783512 neb: running bead 9 NWChem DFT Module @@ -125716,6 +215445,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -125732,9 +215471,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -125763,7 +215502,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -125775,316 +215514,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 890.0 - Time prior to 1st pass: 890.0 + Time after variat. SCF: 140.8 + Time prior to 1st pass: 140.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214442 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.914D+05 #integrals = 8.794D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143575 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3709904337 -2.76D+02 7.13D-05 1.29D-05 891.1 - d= 0,ls=0.0,diis 2 -156.3709936056 -3.17D-06 1.41D-05 1.80D-07 891.4 - d= 0,ls=0.0,diis 3 -156.3709936299 -2.42D-08 6.28D-06 1.46D-07 891.8 - d= 0,ls=0.0,diis 4 -156.3709936487 -1.88D-08 1.48D-06 4.62D-09 892.1 - d= 0,ls=0.0,diis 5 -156.3709936491 -4.05D-10 5.57D-07 1.89D-09 892.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3709936493 -2.51D-10 7.50D-08 1.05D-11 892.8 - d= 0,ls=0.0,diis 7 -156.3709936493 -1.82D-12 4.77D-08 1.88D-12 893.1 + d= 0,ls=0.0,diis 1 -156.3732142544 -2.76D+02 1.42D-06 4.25D-09 140.9 + d= 0,ls=0.0,diis 2 -156.3732142553 -8.37D-10 8.61D-07 8.98D-10 140.9 - Total DFT energy = -156.370993649310 - One electron energy = -445.044976319551 - Coulomb energy = 193.791230098910 - Exchange-Corr. energy = -24.592697541586 - Nuclear repulsion energy = 119.475450112918 + Total DFT energy = -156.373214255256 + One electron energy = -444.558676620736 + Coulomb energy = 193.544656257735 + Exchange-Corr. energy = -24.589054636191 + Nuclear repulsion energy = 119.229860743936 - Numeric. integr. density = 31.999982471136 + Numeric. integr. density = 31.999995475845 - Total iterative time = 3.1s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010087D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.013009D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985107 6 C s + 10 0.985519 2 C s 11 0.109941 2 C s + 15 -0.094812 2 C s 30 0.033063 6 C s - Vector 5 Occ=2.000000D+00 E=-8.044764D-01 - MO Center= 4.8D-02, 1.8D-02, 2.3D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011307D+01 + MO Center= -6.9D-01, -1.2D-01, -1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333590 2 C s 45 0.244500 10 C s - 6 0.233627 1 C s 30 0.196268 6 C s - 11 0.171023 2 C s 10 -0.162043 2 C s + 1 0.787749 1 C s 40 -0.594000 10 C s + 2 0.091232 1 C s 6 -0.080166 1 C s + 41 -0.069554 10 C s 45 0.063081 10 C s - Vector 6 Occ=2.000000D+00 E=-6.903141D-01 - MO Center= -6.7D-01, 5.6D-02, -6.7D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011255D+01 + MO Center= -3.0D-01, 4.2D-01, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.508990 1 C s 45 -0.404066 10 C s - 1 -0.166912 1 C s 2 0.158000 1 C s + 40 0.787028 10 C s 1 0.593053 1 C s + 41 0.088438 10 C s 45 -0.070499 10 C s + 2 0.065884 1 C s 6 -0.050614 1 C s + 10 0.027777 2 C s - Vector 7 Occ=2.000000D+00 E=-6.785027D-01 - MO Center= 4.3D-01, 4.0D-02, 3.8D-02, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.010169D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413942 6 C s 45 -0.363363 10 C s - 6 -0.207890 1 C s 26 0.171185 6 C s - 25 -0.162679 6 C s 12 0.156714 2 C px + 25 0.985092 6 C s 26 0.106430 6 C s + 30 -0.080913 6 C s 15 0.025158 2 C s - Vector 8 Occ=2.000000D+00 E=-5.190283D-01 - MO Center= 3.9D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.028016D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468628 2 C s 30 -0.284010 6 C s - 45 -0.190880 10 C s 6 -0.185664 1 C s - 27 -0.184455 6 C px 43 -0.154002 10 C py + 15 0.333075 2 C s 6 0.239826 1 C s + 45 0.239267 10 C s 30 0.198966 6 C s + 11 0.171755 2 C s 10 -0.162035 2 C s + 26 0.113617 6 C s 25 -0.102920 6 C s + 1 -0.099599 1 C s 40 -0.099721 10 C s - Vector 9 Occ=2.000000D+00 E=-4.520245D-01 - MO Center= 4.0D-01, -1.9D-01, 1.3D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.902019D-01 + MO Center= -4.6D-01, 9.9D-02, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.250862 6 C py 3 -0.173325 1 C px - 34 -0.161653 7 H s 32 0.160153 6 C py - 13 0.150375 2 C py + 6 0.469123 1 C s 45 -0.454487 10 C s + 1 -0.153776 1 C s 40 0.148923 10 C s + 2 0.145394 1 C s 41 -0.140690 10 C s + 13 -0.107995 2 C py 23 0.094353 5 H s + 51 -0.092302 12 H s 19 0.086338 3 H s - Vector 10 Occ=2.000000D+00 E=-4.434689D-01 - MO Center= 7.4D-02, -6.7D-02, 7.9D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.785434D-01 + MO Center= 4.1D-01, -2.4D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.216815 1 C py 27 0.206468 6 C px - 12 -0.174423 2 C px 42 -0.167789 10 C px - 8 0.156298 1 C py 23 -0.155456 5 H s + 30 0.416785 6 C s 45 -0.304046 10 C s + 6 -0.280044 1 C s 26 0.172823 6 C s + 25 -0.163912 6 C s 12 0.159905 2 C px + 40 0.099384 10 C s 34 0.095126 7 H s + 41 -0.095546 10 C s 36 0.094690 8 H s - Vector 11 Occ=2.000000D+00 E=-4.317782D-01 - MO Center= -6.1D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.207179D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.244279 10 C pz 5 0.215911 1 C pz - 48 0.178803 10 C pz 38 -0.159442 9 H s - 9 0.158173 1 C pz + 15 0.463916 2 C s 30 -0.283068 6 C s + 6 -0.186763 1 C s 45 -0.185426 10 C s + 27 -0.176909 6 C px 43 -0.140320 10 C py + 3 0.139615 1 C px 11 0.138873 2 C s + 10 -0.134556 2 C s 34 -0.126930 7 H s - Vector 12 Occ=2.000000D+00 E=-3.847847D-01 - MO Center= -8.9D-01, 2.9D-01, -2.9D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.516525D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285549 1 C pz 44 -0.238717 10 C pz - 9 0.228455 1 C pz 48 -0.190464 10 C pz - 19 -0.184876 3 H s 20 -0.170595 3 H s - 38 0.165253 9 H s + 28 0.214766 6 C py 3 -0.173876 1 C px + 13 0.160349 2 C py 34 -0.145685 7 H s + 27 0.142659 6 C px 36 0.141739 8 H s + 32 0.138742 6 C py 42 0.118171 10 C px + 12 0.117569 2 C px 35 -0.117653 7 H s - Vector 13 Occ=2.000000D+00 E=-3.702488D-01 - MO Center= -2.9D-01, -3.3D-01, 1.7D-01, r^2= 3.8D+00 + Vector 10 Occ=2.000000D+00 E=-4.435211D-01 + MO Center= 1.7D-01, -1.8D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230770 1 C py 23 -0.191289 5 H s - 8 0.185492 1 C py 24 -0.180014 5 H s - 42 0.176314 10 C px 27 -0.170835 6 C px - 3 -0.156910 1 C px + 4 0.196553 1 C py 12 -0.190715 2 C px + 42 -0.190435 10 C px 27 0.183951 6 C px + 23 -0.152302 5 H s 51 -0.148995 12 H s + 8 0.140690 1 C py 46 -0.139980 10 C px + 16 -0.126114 2 C px 30 0.124713 6 C s - Vector 14 Occ=2.000000D+00 E=-3.639095D-01 - MO Center= 7.7D-02, 5.7D-01, -1.0D-01, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.297684D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.258240 10 C px 12 0.241752 2 C px - 46 -0.215436 10 C px 3 -0.184372 1 C px - 27 -0.183664 6 C px 51 -0.162003 12 H s - 52 -0.157348 12 H s 16 0.151623 2 C px + 5 0.212501 1 C pz 44 0.212219 10 C pz + 9 0.156537 1 C pz 48 0.156691 10 C pz + 38 -0.138596 9 H s 19 -0.137891 3 H s + 21 0.136378 4 H s 14 0.134973 2 C pz + 49 0.135582 11 H s 4 0.127523 1 C py - Vector 15 Occ=2.000000D+00 E=-3.334507D-01 - MO Center= 2.1D-01, -9.3D-02, 7.6D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.842071D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.259774 2 C py 43 -0.241258 10 C py - 47 -0.186905 10 C py 3 -0.181821 1 C px - 17 0.178300 2 C py 4 -0.167156 1 C py - 28 -0.163623 6 C py 35 0.158646 7 H s + 5 0.238147 1 C pz 44 -0.236103 10 C pz + 9 0.190608 1 C pz 48 -0.188807 10 C pz + 38 0.164502 9 H s 19 -0.162587 3 H s + 21 0.160451 4 H s 49 -0.158567 11 H s + 39 0.149625 9 H s 20 -0.147678 3 H s - Vector 16 Occ=2.000000D+00 E=-2.408241D-01 - MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691821D-01 + MO Center= 5.3D-02, -1.0D-01, 3.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.365119 6 C pz 29 0.337042 6 C pz - 18 0.303840 2 C pz 14 0.294995 2 C pz + 42 0.244763 10 C px 4 0.195601 1 C py + 46 0.192658 10 C px 23 -0.173785 5 H s + 51 0.174499 12 H s 24 -0.164384 5 H s + 52 0.164827 12 H s 8 0.154274 1 C py + 28 -0.154325 6 C py 5 -0.131211 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.525770D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.648692D-01 + MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.612074 6 C pz 18 0.581559 2 C pz - 14 0.357146 2 C pz 20 0.335214 3 H s - 29 -0.324764 6 C pz 39 0.312023 9 H s - 22 -0.202066 4 H s 17 0.195436 2 C py - 32 -0.183662 6 C py 50 -0.183434 11 H s + 12 0.227965 2 C px 3 -0.203964 1 C px + 27 -0.204812 6 C px 42 -0.179381 10 C px + 7 -0.157746 1 C px 46 -0.153660 10 C px + 16 0.143405 2 C px 31 -0.112710 6 C px + 50 0.112670 11 H s 14 0.111555 2 C pz - Vector 18 Occ=0.000000D+00 E= 1.188130D-01 - MO Center= -3.0D-01, 2.1D-01, -8.9D-02, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.343591D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.258652 1 C s 45 1.200966 10 C s - 22 -0.673549 4 H s 52 -0.674978 12 H s - 24 -0.658290 5 H s 30 0.646329 6 C s - 50 -0.636461 11 H s 20 -0.615809 3 H s - 39 -0.606474 9 H s 37 -0.558651 8 H s + 13 0.227333 2 C py 43 -0.220528 10 C py + 3 -0.204764 1 C px 47 -0.172388 10 C py + 12 0.157928 2 C px 7 -0.156896 1 C px + 17 0.156857 2 C py 35 0.153423 7 H s + 37 -0.153564 8 H s 4 -0.149959 1 C py - Vector 19 Occ=0.000000D+00 E= 1.580365D-01 - MO Center= -1.5D-01, 4.2D-01, -7.4D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.416887D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.879681 12 H s 46 0.827926 10 C px - 50 0.696490 11 H s 22 0.692599 4 H s - 24 -0.691664 5 H s 37 -0.618199 8 H s - 39 0.614425 9 H s 8 -0.518354 1 C py - 20 0.520942 3 H s 7 0.495935 1 C px + 33 0.323403 6 C pz 29 0.298436 6 C pz + 18 0.265617 2 C pz 14 0.262673 2 C pz + 32 0.187793 6 C py 28 0.173648 6 C py + 13 0.155849 2 C py 17 0.155914 2 C py + 20 0.125745 3 H s 39 0.126195 9 H s - Vector 20 Occ=0.000000D+00 E= 1.675438D-01 - MO Center= 4.1D-01, -5.6D-01, 2.7D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.563639D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.069331 7 H s 37 -0.844053 8 H s - 32 0.750603 6 C py 24 0.680226 5 H s - 8 0.641996 1 C py 6 0.475768 1 C s - 45 -0.461040 10 C s 22 -0.433121 4 H s - 50 0.404737 11 H s 52 -0.379489 12 H s + 33 -0.546340 6 C pz 18 0.523292 2 C pz + 14 0.318620 2 C pz 32 -0.318260 6 C py + 17 0.311247 2 C py 29 -0.292790 6 C pz + 39 0.268636 9 H s 20 0.266354 3 H s + 22 -0.255441 4 H s 50 -0.251196 11 H s - Vector 21 Occ=0.000000D+00 E= 1.836943D-01 - MO Center= -7.8D-01, 1.6D-01, -2.3D-01, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.199592D-01 + MO Center= -1.9D-01, 1.7D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.755640 1 C s 45 -1.526088 10 C s - 24 -0.909428 5 H s 20 -0.859028 3 H s - 39 0.795629 9 H s 50 0.740729 11 H s - 22 -0.659537 4 H s 52 0.649802 12 H s - 47 -0.295210 10 C py 37 0.285614 8 H s + 6 1.240886 1 C s 45 1.234025 10 C s + 52 -0.695783 12 H s 24 -0.688119 5 H s + 30 0.661228 6 C s 22 -0.628122 4 H s + 20 -0.624363 3 H s 50 -0.624763 11 H s + 39 -0.618696 9 H s 37 -0.532081 8 H s - Vector 22 Occ=0.000000D+00 E= 1.873599D-01 - MO Center= 2.9D-01, 2.1D-02, -2.1D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.580333D-01 + MO Center= -2.1D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.257784 6 C s 39 0.882154 9 H s - 45 -0.866393 10 C s 37 -0.815915 8 H s - 35 -0.763867 7 H s 22 -0.607772 4 H s - 52 0.593532 12 H s 48 0.590122 10 C pz - 20 0.540976 3 H s 24 0.469682 5 H s + 52 0.806758 12 H s 46 -0.798187 10 C px + 24 0.761604 5 H s 50 -0.672232 11 H s + 39 -0.666246 9 H s 22 -0.657330 4 H s + 20 -0.630413 3 H s 8 0.523354 1 C py + 37 0.499786 8 H s 7 -0.445137 1 C px - Vector 23 Occ=0.000000D+00 E= 2.008434D-01 - MO Center= -3.4D-01, -2.6D-01, 1.4D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.660745D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.228821 6 C s 9 -0.923954 1 C pz - 20 -0.908797 3 H s 22 0.871931 4 H s - 35 -0.779387 7 H s 37 -0.607035 8 H s - 45 -0.602176 10 C s 50 0.555645 11 H s - 48 -0.508919 10 C pz 24 0.475226 5 H s + 35 0.987193 7 H s 37 -0.925996 8 H s + 32 0.651664 6 C py 24 0.549348 5 H s + 6 0.545839 1 C s 45 -0.545233 10 C s + 8 0.514274 1 C py 52 -0.467980 12 H s + 31 0.418287 6 C px 46 0.407309 10 C px - Vector 24 Occ=0.000000D+00 E= 2.060663D-01 - MO Center= -7.7D-01, 7.6D-01, -3.9D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.831626D-01 + MO Center= -5.8D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.119925 11 H s 39 1.069753 9 H s - 48 0.964126 10 C pz 20 -0.885138 3 H s - 22 0.761564 4 H s 9 -0.749706 1 C pz - 47 0.425901 10 C py 45 0.333772 10 C s - 30 -0.320533 6 C s 52 -0.321130 12 H s + 6 1.655560 1 C s 45 -1.619910 10 C s + 24 -0.839618 5 H s 52 0.794306 12 H s + 39 0.768728 9 H s 20 -0.760732 3 H s + 22 -0.749409 4 H s 50 0.740286 11 H s + 7 -0.309982 1 C px 47 -0.307335 10 C py - Vector 25 Occ=0.000000D+00 E= 2.344721D-01 - MO Center= 1.6D-01, 5.5D-02, 1.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.941743D-01 + MO Center= 1.0D+00, -6.0D-01, 4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.047395 12 H s 24 1.002628 5 H s - 46 0.869926 10 C px 35 -0.757567 7 H s - 8 0.753673 1 C py 37 0.714339 8 H s - 22 -0.643337 4 H s 50 0.579659 11 H s - 45 0.512175 10 C s 32 -0.508259 6 C py + 30 1.785107 6 C s 35 -1.065859 7 H s + 37 -1.046844 8 H s 45 -0.833196 10 C s + 6 -0.746630 1 C s 52 0.701009 12 H s + 24 0.689576 5 H s 39 0.375286 9 H s + 16 -0.334464 2 C px 18 -0.306325 2 C pz - Vector 26 Occ=0.000000D+00 E= 2.519411D-01 - MO Center= -3.3D-01, 1.1D-01, -7.3D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.977267D-01 + MO Center= -7.5D-01, 2.4D-01, -2.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.830776 2 C s 6 -1.116499 1 C s - 45 -1.032089 10 C s 7 -0.996834 1 C px - 47 0.995053 10 C py 30 -0.735115 6 C s - 16 -0.631572 2 C px 8 -0.518495 1 C py - 46 0.346410 10 C px 52 -0.313199 12 H s + 22 -0.940034 4 H s 20 0.919495 3 H s + 50 -0.911357 11 H s 9 0.856807 1 C pz + 39 0.853226 9 H s 48 0.790868 10 C pz + 30 -0.480708 6 C s 47 0.472564 10 C py + 8 0.446782 1 C py 18 -0.419368 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.449539D-01 - MO Center= 2.3D-01, -2.1D-02, 4.0D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.038929D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.907727 2 C py 7 1.274585 1 C px - 32 -1.280657 6 C py 47 1.246773 10 C py - 16 1.226311 2 C px 37 1.147104 8 H s - 45 -1.144138 10 C s 6 1.079887 1 C s - 35 -1.074534 7 H s 31 -0.656125 6 C px + 50 1.014641 11 H s 39 -1.006011 9 H s + 20 0.980009 3 H s 22 -0.967724 4 H s + 48 -0.804420 10 C pz 9 0.784656 1 C pz + 47 -0.500112 10 C py 8 0.462131 1 C py + 44 -0.207812 10 C pz 5 0.204244 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.301745D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354227D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.896390 6 C s 16 2.695535 2 C px - 31 2.482172 6 C px 15 2.302436 2 C s - 17 -1.382709 2 C py 32 -1.321183 6 C py - 8 0.919788 1 C py 46 -0.792994 10 C px - 52 0.625822 12 H s 18 0.613158 2 C pz + 52 -1.065561 12 H s 24 1.039869 5 H s + 46 0.878578 10 C px 37 0.758240 8 H s + 35 -0.731511 7 H s 8 0.588700 1 C py + 7 -0.537350 1 C px 22 -0.516321 4 H s + 50 0.497675 11 H s 32 -0.486668 6 C py - Vector 29 Occ=0.000000D+00 E= 6.505999D-01 - MO Center= -4.6D-01, 2.1D-01, -8.6D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.488274D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.611689 1 C py 46 -0.567381 10 C px - 4 -0.481654 1 C py 42 0.439162 10 C px - 23 0.373139 5 H s 51 0.347891 12 H s - 27 -0.342271 6 C px 47 -0.337198 10 C py - 43 0.273101 10 C py 15 -0.263529 2 C s + 15 2.842522 2 C s 6 -1.101507 1 C s + 45 -1.069124 10 C s 47 0.933396 10 C py + 7 -0.904536 1 C px 30 -0.694152 6 C s + 8 -0.603349 1 C py 16 -0.593581 2 C px + 48 -0.517967 10 C pz 18 -0.301587 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448200D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.808095 2 C py 7 1.302322 1 C px + 16 1.266562 2 C px 32 -1.144026 6 C py + 6 1.122398 1 C s 45 -1.118929 10 C s + 37 1.110469 8 H s 47 1.111543 10 C py + 35 -1.099217 7 H s 18 -0.800445 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363255D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853654 6 C s 16 -2.543456 2 C px + 31 -2.379302 6 C px 15 -2.334060 2 C s + 18 -1.246812 2 C pz 17 1.203454 2 C py + 33 -1.161697 6 C pz 32 1.143961 6 C py + 8 -0.838089 1 C py 46 0.811825 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486638D-01 + MO Center= -3.8D-01, 9.0D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629538 10 C px 8 0.580081 1 C py + 42 0.471926 10 C px 4 -0.453565 1 C py + 23 0.364092 5 H s 9 -0.361504 1 C pz + 51 0.359656 12 H s 27 -0.293297 6 C px + 5 0.269464 1 C pz 15 -0.264885 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923489D-01 + MO Center= -5.6D-02, -1.6D-01, 2.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.913488 1 C px 47 0.622408 10 C py + 32 -0.607432 6 C py 3 -0.579396 1 C px + 48 -0.437637 10 C pz 31 -0.423026 6 C px + 43 -0.411953 10 C py 46 -0.399261 10 C px + 17 0.363474 2 C py 16 0.326609 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.019024D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.550681 6 C pz 9 0.518000 1 C pz + 33 0.483910 6 C pz 14 -0.468507 2 C pz + 48 0.459889 10 C pz 47 0.371678 10 C py + 28 -0.292045 6 C py 13 -0.288867 2 C py + 32 0.285123 6 C py 5 -0.267187 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.101713D-01 + MO Center= -6.4D-02, 6.9D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.878273 2 C px 47 -0.854537 10 C py + 7 0.737539 1 C px 15 -0.722305 2 C s + 8 0.583576 1 C py 43 0.553579 10 C py + 3 -0.545898 1 C px 48 0.531019 10 C pz + 30 -0.515023 6 C s 18 0.463629 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680625D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883952 1 C pz 48 -0.882898 10 C pz + 8 0.530178 1 C py 44 0.518535 10 C pz + 5 -0.515829 1 C pz 47 -0.516819 10 C py + 19 0.325455 3 H s 38 -0.325516 9 H s + 21 -0.319403 4 H s 4 -0.311762 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.129100D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833102 6 C pz 29 -0.724550 6 C pz + 32 0.496365 6 C py 18 -0.476373 2 C pz + 28 -0.432595 6 C py 14 0.412121 2 C pz + 17 -0.312465 2 C py 13 0.251786 2 C py + 38 -0.246830 9 H s 19 -0.243274 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.421960D-01 + MO Center= -2.2D-02, -9.6D-02, 4.0D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043190 2 C py 47 0.806956 10 C py + 7 0.713942 1 C px 16 0.681227 2 C px + 13 -0.626551 2 C py 8 0.501645 1 C py + 18 -0.460332 2 C pz 48 -0.462566 10 C pz + 23 0.396508 5 H s 51 -0.386510 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.489415D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670645 8 H s 31 0.665072 6 C px + 34 -0.614571 7 H s 30 0.522504 6 C s + 27 -0.473476 6 C px 12 -0.442342 2 C px + 7 0.433710 1 C px 33 0.321275 6 C pz + 46 0.321683 10 C px 32 -0.289791 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008814D-01 + MO Center= -1.1D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.778730 2 C px 30 -1.461163 6 C s + 46 -1.140984 10 C px 18 1.030155 2 C pz + 6 0.803514 1 C s 8 0.790266 1 C py + 45 0.790264 10 C s 17 -0.762453 2 C py + 9 -0.735067 1 C pz 24 0.603021 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.301962D-01 + MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.209933 10 C pz 9 1.171405 1 C pz + 18 -1.151722 2 C pz 8 0.825542 1 C py + 17 -0.807276 2 C py 47 0.745004 10 C py + 50 -0.585672 11 H s 22 -0.582474 4 H s + 14 0.543224 2 C pz 39 0.514778 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.721611D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.963839 2 C px 30 -0.770460 6 C s + 46 -0.504779 10 C px 18 0.496489 2 C pz + 38 0.493880 9 H s 19 0.491324 3 H s + 21 0.488663 4 H s 49 0.489363 11 H s + 17 -0.464551 2 C py 8 0.455663 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939485D-01 + MO Center= 1.1D-01, -1.3D-01, 3.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324906 10 C px 17 -1.054319 2 C py + 8 0.933463 1 C py 24 0.772726 5 H s + 52 -0.774622 12 H s 16 -0.746677 2 C px + 9 -0.711330 1 C pz 6 -0.706335 1 C s + 35 0.698505 7 H s 37 -0.697434 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043768D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.677870 2 C pz 20 0.677616 3 H s + 50 -0.645220 11 H s 39 0.638934 9 H s + 22 -0.623064 4 H s 19 -0.574959 3 H s + 38 -0.565959 9 H s 21 0.559529 4 H s + 49 0.558137 11 H s 14 -0.382697 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053070D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.454593 6 C py 35 1.315257 7 H s + 37 -1.303848 8 H s 31 0.978276 6 C px + 46 -0.762163 10 C px 28 -0.724028 6 C py + 33 -0.625778 6 C pz 8 -0.551499 1 C py + 24 -0.502506 5 H s 52 0.492990 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077174D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977371 3 H s 39 -0.980105 9 H s + 50 0.946600 11 H s 22 -0.938899 4 H s + 38 0.603095 9 H s 19 -0.594450 3 H s + 9 0.591167 1 C pz 48 -0.579381 10 C pz + 49 -0.572060 11 H s 21 0.567919 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086050D+00 + MO Center= -9.3D-02, -8.5D-02, 3.7D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.781120 5 H s 51 -0.754452 12 H s + 24 -0.593812 5 H s 32 -0.574296 6 C py + 52 0.561613 12 H s 17 -0.514165 2 C py + 46 0.441162 10 C px 31 -0.414585 6 C px + 16 -0.385471 2 C px 7 -0.375447 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110151D+00 + MO Center= 3.2D-01, -2.1D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.941168 5 H s 52 0.941929 12 H s + 51 -0.772662 12 H s 23 -0.752954 5 H s + 31 0.656354 6 C px 37 -0.636208 8 H s + 35 -0.612445 7 H s 27 -0.408984 6 C px + 30 0.399019 6 C s 6 -0.327847 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144309D+00 + MO Center= -6.7D-01, 2.7D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.838254 12 H s 8 0.804797 1 C py + 24 0.797554 5 H s 47 0.740584 10 C py + 46 0.627871 10 C px 45 0.558601 10 C s + 6 -0.542824 1 C s 19 -0.485616 3 H s + 21 -0.486059 4 H s 49 0.485994 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167287D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736168 2 C px 30 -1.654419 6 C s + 31 1.394380 6 C px 18 1.352356 2 C pz + 17 -1.321496 2 C py 35 -0.729281 7 H s + 37 -0.728703 8 H s 15 0.718911 2 C s + 6 0.675552 1 C s 33 0.677870 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423279D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283742 6 C s 26 -1.248611 6 C s + 11 -0.930656 2 C s 15 0.904401 2 C s + 16 -0.784925 2 C px 37 -0.611520 8 H s + 35 -0.604406 7 H s 2 -0.541296 1 C s + 41 -0.542595 10 C s 45 0.519394 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514855D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.100072 2 C py 16 2.178052 2 C px + 32 -2.180581 6 C py 31 -1.479250 6 C px + 45 -1.396024 10 C s 6 1.363461 1 C s + 18 -1.364288 2 C pz 33 0.968939 6 C pz + 7 0.866608 1 C px 35 -0.745216 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742877D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.740714 6 C s 6 -1.916225 1 C s + 45 -1.876796 10 C s 15 -1.809682 2 C s + 16 -1.675136 2 C px 26 -1.314166 6 C s + 31 -0.952128 6 C px 41 0.946574 10 C s + 2 0.934064 1 C s 18 -0.785418 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912462D+00 + MO Center= 3.7D-02, -9.3D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932835 2 C s 45 -2.710928 10 C s + 6 -2.668494 1 C s 30 -2.171796 6 C s + 11 -1.621068 2 C s 41 0.965999 10 C s + 2 0.952751 1 C s 7 -0.608891 1 C px + 31 0.574457 6 C px 52 0.499352 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033114D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.074043 1 C s 45 -4.030491 10 C s + 17 2.239183 2 C py 16 1.591528 2 C px + 2 -1.497751 1 C s 41 1.483148 10 C s + 18 -0.985582 2 C pz 32 -0.867151 6 C py + 7 0.756582 1 C px 47 0.722363 10 C py center of mass -------------- - x = 0.01730316 y = 0.00982079 z = 0.04918094 + x = 0.16595107 y = -0.23976716 z = 0.07983750 moments of inertia (a.u.) ------------------ - 207.304283216698 -12.895499141939 -11.044493968645 - -12.895499141939 225.049504996070 53.903408927734 - -11.044493968645 53.903408927734 371.795689703259 + 216.727367993506 -23.023219881773 -23.947022955847 + -23.023219881773 251.032928287448 79.267696620647 + -23.947022955847 79.267696620647 341.207873229355 Multipole analysis of the density --------------------------------- @@ -126093,19 +216087,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172260 0.241837 0.241837 -0.655934 - 1 0 1 0 0.060456 -0.420477 -0.420477 0.901410 - 1 0 0 1 -0.118224 -0.503892 -0.503892 0.889559 + 1 1 0 0 -0.161195 -2.148015 -2.148015 4.134834 + 1 0 1 0 0.073053 3.591372 3.591372 -7.109692 + 1 0 0 1 -0.088833 -1.005655 -1.005655 1.922478 - 2 2 0 0 -19.012209 -72.601758 -72.601758 126.191308 - 2 1 1 0 0.182872 -4.455041 -4.455041 9.092954 - 2 1 0 1 -0.029047 -3.193257 -3.193257 6.357467 - 2 0 2 0 -19.121040 -67.617169 -67.617169 116.113298 - 2 0 1 1 -0.453479 16.713377 16.713377 -33.880233 - 2 0 0 2 -20.777050 -21.908875 -21.908875 23.040701 + 2 2 0 0 -19.113456 -70.784952 -70.784952 122.456448 + 2 1 1 0 0.300691 -7.074554 -7.074554 14.449798 + 2 1 0 1 0.198732 -7.251543 -7.251543 14.701818 + 2 0 2 0 -19.415859 -61.146065 -61.146065 102.876270 + 2 0 1 1 -0.804999 24.840267 24.840267 -50.485532 + 2 0 0 2 -20.376943 -32.176007 -32.176007 43.975071 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -126126,195 +216181,221 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 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neb: imax,Gmax= 98 6.5876403751860033E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+01 @@ -126322,17 +216403,20 @@ H 1.051000 1.838961 -0.526409 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 7 -156.324350 -156.231718 -156.373243 -156.229629 0.65876 0.00413 0.00152 0.05254 13156.1 - +@neb 7 -156.371771 -156.372658 -156.373242 -156.365987 0.00664 0.00085 0.00009 0.00008 141.5 + ok ok - neb: iteration # 8 8 + it,converged= 7 F + neb: iteration # 8 neb: using fixed point - neb: ||,= 5.0427395218587037E-002 6.4725750965535941E-002 - neb: running internal beads + neb: ||,= 1.8001286715448706E-002 2.8592416787182177E-003 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -126342,6 +216426,16 @@ H 1.051000 1.838961 -0.526409 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -126358,9 +216452,9 @@ H 1.051000 1.838961 -0.526409 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -126389,7 +216483,7 @@ H 1.051000 1.838961 -0.526409 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -126401,315 +216495,569 @@ H 1.051000 1.838961 -0.526409 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 893.9 - Time prior to 1st pass: 893.9 + Time after variat. SCF: 141.8 + Time prior to 1st pass: 141.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214351 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.917D+05 #integrals = 8.765D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143119 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3709499073 -2.76D+02 5.74D-05 8.74D-06 894.5 - d= 0,ls=0.0,diis 2 -156.3709520733 -2.17D-06 8.93D-06 7.13D-08 894.8 - d= 0,ls=0.0,diis 3 -156.3709520930 -1.98D-08 2.58D-06 2.04D-08 895.1 - d= 0,ls=0.0,diis 4 -156.3709520956 -2.59D-09 6.12D-07 7.01D-10 895.4 - d= 0,ls=0.0,diis 5 -156.3709520957 -8.05D-11 2.05D-07 1.67D-10 895.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3709520957 -2.15D-11 5.95D-08 1.13D-11 896.0 - d= 0,ls=0.0,diis 7 -156.3709520957 -1.42D-12 3.12D-08 7.18D-13 896.3 + d= 0,ls=0.0,diis 1 -156.3692849471 -2.76D+02 1.66D-05 6.15D-07 141.9 + d= 0,ls=0.0,diis 2 -156.3692850802 -1.33D-07 3.05D-06 1.09D-08 141.9 - Total DFT energy = -156.370952095718 - One electron energy = -445.340469368117 - Coulomb energy = 193.942327160872 - Exchange-Corr. energy = -24.599378121658 - Nuclear repulsion energy = 119.626568233185 + Total DFT energy = -156.369285080192 + One electron energy = -445.817014472521 + Coulomb energy = 194.184483473288 + Exchange-Corr. energy = -24.604183504964 + Nuclear repulsion energy = 119.867429424006 - Numeric. integr. density = 31.999981660987 + Numeric. integr. density = 31.999991070215 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010040D+01 - MO Center= 5.7D-02, 1.5D+00, 1.9D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012692D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985097 10 C s + 10 0.985368 2 C s 11 0.110222 2 C s + 15 -0.096249 2 C s 30 0.033630 6 C s + 1 -0.027124 1 C s - Vector 5 Occ=2.000000D+00 E=-8.052194D-01 - MO Center= 2.5D-02, 4.9D-02, 2.3D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011375D+01 + MO Center= -1.2D+00, -8.0D-01, 1.9D-01, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333229 2 C s 30 0.244630 6 C s - 6 0.234192 1 C s 45 0.195237 10 C s - 11 0.171020 2 C s 10 -0.162087 2 C s + 1 0.981931 1 C s 2 0.112313 1 C s + 6 -0.095238 1 C s 40 -0.090151 10 C s - Vector 6 Occ=2.000000D+00 E=-6.908065D-01 - MO Center= -2.9D-01, -5.9D-01, 3.6D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011080D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.506287 1 C s 30 -0.408657 6 C s - 1 -0.165997 1 C s 2 0.157069 1 C s + 40 0.981901 10 C s 41 0.112010 10 C s + 45 -0.093633 10 C s 1 0.088821 1 C s - Vector 7 Occ=2.000000D+00 E=-6.788690D-01 - MO Center= 2.3D-01, 3.7D-01, -4.7D-03, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.009882D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.414634 10 C s 30 -0.357910 6 C s - 6 -0.213045 1 C s 13 0.196564 2 C py - 41 0.171690 10 C s 40 -0.163170 10 C s + 25 0.985163 6 C s 26 0.106598 6 C s + 30 -0.081691 6 C s 15 0.025689 2 C s - Vector 8 Occ=2.000000D+00 E=-5.191680D-01 - MO Center= 1.9D-02, 4.5D-01, 1.9D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.069065D-01 + MO Center= 1.3D-01, -1.1D-01, 5.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468718 2 C s 45 -0.283558 10 C s - 43 -0.209188 10 C py 30 -0.190530 6 C s - 6 -0.186679 1 C s + 15 0.332558 2 C s 45 0.247417 10 C s + 6 0.229214 1 C s 30 0.195022 6 C s + 11 0.171175 2 C s 10 -0.162520 2 C s + 26 0.112070 6 C s 40 -0.103549 10 C s + 41 0.102459 10 C s 25 -0.101445 6 C s - Vector 9 Occ=2.000000D+00 E=-4.523788D-01 - MO Center= 1.8D-02, 4.8D-01, 3.6D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.911702D-01 + MO Center= -5.7D-01, -9.4D-02, -1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.270650 10 C px 12 0.205518 2 C px - 28 0.184868 6 C py 46 0.174858 10 C px - 49 -0.160603 11 H s 4 -0.153965 1 C py + 6 0.509091 1 C s 45 -0.408833 10 C s + 1 -0.166357 1 C s 2 0.157215 1 C s + 40 0.133288 10 C s 41 -0.125131 10 C s + 23 0.101134 5 H s 12 -0.100544 2 C px + 13 -0.100545 2 C py 19 0.093890 3 H s - Vector 10 Occ=2.000000D+00 E=-4.439421D-01 - MO Center= -4.1D-02, 1.3D-01, 5.6D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786592D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.226858 2 C py 43 -0.210219 10 C py - 27 0.207014 6 C px 3 -0.182902 1 C px - 21 0.155573 4 H s 17 0.151921 2 C py + 30 0.414860 6 C s 45 -0.352840 10 C s + 6 -0.213656 1 C s 26 0.172729 6 C s + 25 -0.164252 6 C s 12 0.152077 2 C px + 40 0.114969 10 C s 41 -0.110040 10 C s + 13 -0.097357 2 C py 34 0.097738 7 H s - Vector 11 Occ=2.000000D+00 E=-4.323644D-01 - MO Center= 6.0D-02, -7.6D-01, -5.7D-02, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.180954D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.261152 6 C pz 5 0.235181 1 C pz - 33 0.190939 6 C pz 9 0.172024 1 C pz - 38 -0.159574 9 H s 14 0.157988 2 C pz + 15 0.470434 2 C s 30 -0.279183 6 C s + 45 -0.198843 10 C s 6 -0.186413 1 C s + 27 -0.179312 6 C px 3 0.146707 1 C px + 43 -0.143201 10 C py 11 0.137713 2 C s + 10 -0.134252 2 C s 36 -0.125775 8 H s - Vector 12 Occ=2.000000D+00 E=-3.850948D-01 - MO Center= -1.9D-01, -9.4D-01, -9.1D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.517958D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.293525 1 C pz 29 -0.260603 6 C pz - 9 0.234812 1 C pz 33 -0.208748 6 C pz - 19 -0.185776 3 H s 20 -0.171154 3 H s - 38 0.164835 9 H s + 28 0.225106 6 C py 3 -0.165145 1 C px + 34 -0.158609 7 H s 32 0.141876 6 C py + 13 0.137601 2 C py 12 0.135105 2 C px + 36 0.134034 8 H s 35 -0.127132 7 H s + 43 -0.122804 10 C py 42 0.120759 10 C px - Vector 13 Occ=2.000000D+00 E=-3.703388D-01 - MO Center= -4.4D-01, -2.4D-02, 1.3D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.442614D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.261631 1 C py 8 0.206789 1 C py - 42 0.197068 10 C px 21 0.190466 4 H s - 22 0.178921 4 H s + 27 0.192452 6 C px 4 0.186585 1 C py + 42 -0.179081 10 C px 12 -0.177061 2 C px + 23 -0.150037 5 H s 51 -0.149845 12 H s + 30 0.138722 6 C s 43 -0.137491 10 C py + 8 0.132720 1 C py 46 -0.131637 10 C px - Vector 14 Occ=2.000000D+00 E=-3.640866D-01 - MO Center= 5.0D-01, -2.2D-01, 2.8D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.362111D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.272355 6 C py 13 0.262313 2 C py - 43 -0.237011 10 C py 32 -0.220057 6 C py - 17 0.165076 2 C py 36 -0.160304 8 H s - 4 -0.158113 1 C py 37 -0.155316 8 H s + 44 0.234495 10 C pz 38 -0.169538 9 H s + 48 0.168667 10 C pz 5 0.159489 1 C pz + 39 -0.150433 9 H s 4 0.145116 1 C py + 21 0.129152 4 H s 49 0.128449 11 H s + 43 0.125745 10 C py 22 0.117421 4 H s - Vector 15 Occ=2.000000D+00 E=-3.336415D-01 - MO Center= 9.4D-03, 2.6D-01, 2.9D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.878952D-01 + MO Center= -8.5D-01, -1.3D-02, -3.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.293966 2 C px 3 -0.238962 1 C px - 27 -0.230670 6 C px 16 0.203000 2 C px - 7 -0.192752 1 C px 31 -0.182380 6 C px - 42 -0.181307 10 C px 50 0.158332 11 H s - 46 -0.154085 10 C px + 5 0.277995 1 C pz 9 0.222061 1 C pz + 19 -0.192763 3 H s 44 -0.189298 10 C pz + 20 -0.178064 3 H s 21 0.151550 4 H s + 48 -0.151526 10 C pz 38 0.148231 9 H s + 43 -0.148023 10 C py 49 -0.140918 11 H s - Vector 16 Occ=2.000000D+00 E=-2.407696D-01 - MO Center= 2.3D-02, 6.5D-01, 3.1D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.702844D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.375819 10 C pz 44 0.348058 10 C pz - 18 0.313392 2 C pz 14 0.309079 2 C pz + 4 0.209590 1 C py 23 -0.196378 5 H s + 27 -0.194311 6 C px 24 -0.183795 5 H s + 8 0.170521 1 C py 3 -0.166920 1 C px + 42 0.145473 10 C px 5 -0.143267 1 C pz + 36 -0.143201 8 H s 37 -0.142473 8 H s - Vector 17 Occ=0.000000D+00 E= 3.559037D-02 - MO Center= -8.1D-04, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.596661D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635175 10 C pz 18 0.616414 2 C pz - 14 0.373747 2 C pz 20 0.337575 3 H s - 44 -0.338817 10 C pz 39 0.312332 9 H s - 24 -0.201207 5 H s 35 -0.185180 7 H s + 42 0.270679 10 C px 12 -0.231957 2 C px + 46 0.225708 10 C px 51 0.182990 12 H s + 52 0.181953 12 H s 3 0.178127 1 C px + 27 0.157911 6 C px 16 -0.143958 2 C px + 50 -0.143811 11 H s 7 0.137056 1 C px - Vector 18 Occ=0.000000D+00 E= 1.190909D-01 - MO Center= 1.3D-02, -3.6D-01, 6.9D-03, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.333087D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.260492 1 C s 30 1.202114 6 C s - 24 -0.676001 5 H s 37 -0.674398 8 H s - 22 -0.658868 4 H s 45 0.646963 10 C s - 35 -0.637320 7 H s 20 -0.617036 3 H s - 39 -0.607230 9 H s 52 -0.558446 12 H s + 13 0.254046 2 C py 43 -0.216920 10 C py + 17 0.176097 2 C py 3 -0.173097 1 C px + 44 0.171075 10 C pz 35 0.165642 7 H s + 47 -0.166350 10 C py 4 -0.158745 1 C py + 28 -0.153752 6 C py 34 0.149601 7 H s - Vector 19 Occ=0.000000D+00 E= 1.583733D-01 - MO Center= 2.6D-01, -3.4D-01, 5.4D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.407804D-01 + MO Center= 6.0D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.878906 8 H s 8 -0.727346 1 C py - 32 -0.723890 6 C py 35 -0.703297 7 H s - 22 0.696845 4 H s 24 -0.693911 5 H s - 52 0.616983 12 H s 39 -0.608965 9 H s - 20 -0.524481 3 H s 45 -0.452412 10 C s + 33 0.328992 6 C pz 29 0.302870 6 C pz + 18 0.282301 2 C pz 14 0.273030 2 C pz + 32 0.184944 6 C py 28 0.174204 6 C py + 13 0.136345 2 C py 17 0.135662 2 C py + 39 0.133068 9 H s 20 0.127650 3 H s - Vector 20 Occ=0.000000D+00 E= 1.681314D-01 - MO Center= -2.9D-01, 7.1D-01, 8.3D-02, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.754639D-02 + MO Center= 5.1D-01, -3.7D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.072365 11 H s 52 -0.853475 12 H s - 46 0.824769 10 C px 22 0.687374 4 H s - 7 0.639606 1 C px 31 0.478579 6 C px - 6 0.456048 1 C s 30 -0.449670 6 C s - 24 -0.434318 5 H s 35 0.394769 7 H s + 33 -0.551036 6 C pz 18 0.537026 2 C pz + 20 0.340486 3 H s 14 0.326797 2 C pz + 32 -0.320609 6 C py 17 0.297633 2 C py + 29 -0.289807 6 C pz 39 0.290874 9 H s + 22 -0.212301 4 H s 50 -0.200371 11 H s - Vector 21 Occ=0.000000D+00 E= 1.842993D-01 - MO Center= -2.9D-01, -7.6D-01, -7.1D-02, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.181603D-01 + MO Center= -2.3D-01, 6.6D-02, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.776090 1 C s 30 -1.501083 6 C s - 22 -0.922396 4 H s 20 -0.892224 3 H s - 35 0.771492 7 H s 39 0.754550 9 H s - 24 -0.630966 5 H s 37 0.622671 8 H s - 7 -0.333905 1 C px 52 0.313061 12 H s + 6 1.240096 1 C s 45 1.220436 10 C s + 22 -0.666640 4 H s 39 -0.653804 9 H s + 52 -0.645517 12 H s 50 -0.641595 11 H s + 24 -0.637686 5 H s 30 0.639357 6 C s + 20 -0.629351 3 H s 37 -0.534620 8 H s - Vector 22 Occ=0.000000D+00 E= 1.878006D-01 - MO Center= 2.1D-01, 1.5D-01, -2.4D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.554270D-01 + MO Center= -3.2D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.230720 10 C s 30 -0.936849 6 C s - 39 0.922381 9 H s 52 -0.785230 12 H s - 50 -0.764997 11 H s 33 0.675743 6 C pz - 24 -0.659420 5 H s 37 0.618924 8 H s - 9 0.570078 1 C pz 20 0.522440 3 H s + 52 0.862415 12 H s 46 -0.798741 10 C px + 24 0.779108 5 H s 50 -0.678285 11 H s + 39 -0.656707 9 H s 22 -0.594443 4 H s + 37 0.566102 8 H s 8 0.480180 1 C py + 20 -0.475357 3 H s 30 -0.444138 6 C s - Vector 23 Occ=0.000000D+00 E= 2.014800D-01 - MO Center= -4.0D-01, -7.1D-02, 1.2D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.684535D-01 + MO Center= 5.2D-01, -5.6D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.259309 10 C s 9 -0.926531 1 C pz - 20 -0.891490 3 H s 24 0.855000 5 H s - 50 -0.787056 11 H s 52 -0.632164 12 H s - 30 -0.610863 6 C s 35 0.558401 7 H s - 33 -0.535143 6 C pz 22 0.489471 4 H s + 35 1.028880 7 H s 37 -0.911177 8 H s + 24 0.708012 5 H s 32 0.680265 6 C py + 8 0.611430 1 C py 52 -0.471365 12 H s + 22 -0.408646 4 H s 50 0.397666 11 H s + 6 0.385791 1 C s 46 0.385991 10 C px - Vector 24 Occ=0.000000D+00 E= 2.067162D-01 - MO Center= 2.7D-01, -1.1D+00, -1.0D-01, r^2= 4.4D+00 + Vector 21 Occ=0.000000D+00 E= 1.833652D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.113591 7 H s 39 1.083371 9 H s - 33 1.049337 6 C pz 20 -0.893792 3 H s - 9 -0.788800 1 C pz 24 0.766757 5 H s - 30 0.324429 6 C s 37 -0.318753 8 H s - 45 -0.290098 10 C s 29 0.269185 6 C pz + 6 1.779768 1 C s 45 -1.543361 10 C s + 20 -0.846989 3 H s 22 -0.844654 4 H s + 39 0.791211 9 H s 24 -0.755985 5 H s + 50 0.709763 11 H s 52 0.698229 12 H s + 7 -0.304224 1 C px 47 -0.233060 10 C py - Vector 25 Occ=0.000000D+00 E= 2.352202D-01 - MO Center= 1.1D-01, 1.5D-01, 1.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.902505D-01 + MO Center= 8.4D-02, -8.4D-02, -2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -1.053782 8 H s 22 1.003503 4 H s - 32 0.929926 6 C py 8 -0.799575 1 C py - 50 -0.757359 11 H s 52 0.722920 12 H s - 24 -0.646664 5 H s 46 -0.632959 10 C px - 35 0.595727 7 H s 30 0.501117 6 C s + 30 1.107038 6 C s 39 0.887840 9 H s + 37 -0.726083 8 H s 20 0.679885 3 H s + 50 -0.672810 11 H s 35 -0.660668 7 H s + 22 -0.648278 4 H s 45 -0.602230 10 C s + 48 0.593732 10 C pz 8 0.521090 1 C py - Vector 26 Occ=0.000000D+00 E= 2.531067D-01 - MO Center= -8.3D-02, -3.4D-01, 4.9D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.996847D-01 + MO Center= 2.2D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.851964 2 C s 6 -1.133058 1 C s - 31 1.052521 6 C px 30 -1.041513 6 C s - 7 -0.978891 1 C px 45 -0.734247 10 C s - 17 -0.698197 2 C py 8 -0.561760 1 C py - 47 0.379432 10 C py 37 -0.299856 8 H s + 30 1.441027 6 C s 35 -0.884502 7 H s + 45 -0.791988 10 C s 37 -0.777594 8 H s + 22 0.726584 4 H s 9 -0.677983 1 C pz + 20 -0.649906 3 H s 52 0.635678 12 H s + 50 0.621563 11 H s 6 -0.530205 1 C s - Vector 27 Occ=0.000000D+00 E= 3.456974D-01 - MO Center= 8.1D-02, 2.2D-01, 8.6D-03, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.076016D-01 + MO Center= -8.2D-01, 3.0D-01, -5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.332939 2 C px 46 -1.473023 10 C px - 30 -1.148652 6 C s 52 1.146932 12 H s - 6 1.093063 1 C s 50 -1.075839 11 H s - 32 -0.983759 6 C py 31 0.954942 6 C px - 8 0.946070 1 C py 7 0.925887 1 C px + 20 1.064435 3 H s 39 -1.026698 9 H s + 50 1.002853 11 H s 22 -0.842449 4 H s + 9 0.836135 1 C pz 48 -0.805331 10 C pz + 47 -0.525816 10 C py 8 0.329550 1 C py + 45 -0.269445 10 C s 52 0.259468 12 H s - Vector 28 Occ=0.000000D+00 E= 4.304774D-01 - MO Center= 4.5D-02, 1.2D+00, 2.4D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354151D-01 + MO Center= 2.1D-01, -1.9D-01, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.097289 2 C py 45 -2.906963 10 C s - 47 2.847468 10 C py 15 2.304253 2 C s - 7 0.883831 1 C px 31 -0.862888 6 C px - 37 0.628938 8 H s 22 0.603281 4 H s - 6 0.504763 1 C s 50 -0.418923 11 H s + 24 1.066819 5 H s 52 -1.011273 12 H s + 35 -0.821045 7 H s 46 0.818620 10 C px + 37 0.688617 8 H s 8 0.679051 1 C py + 22 -0.607248 4 H s 45 0.580986 10 C s + 50 0.569694 11 H s 32 -0.478953 6 C py - Vector 29 Occ=0.000000D+00 E= 6.506948D-01 - MO Center= -6.3D-02, -5.0D-01, 3.0D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.551940D-01 + MO Center= -2.5D-01, -3.8D-02, -9.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.583309 6 C px 8 0.509737 1 C py - 27 -0.464286 6 C px 7 -0.451342 1 C px - 3 0.396580 1 C px 21 -0.372859 4 H s - 43 0.362900 10 C py 36 -0.349974 8 H s - 4 -0.327772 1 C py 32 0.311801 6 C py + 15 2.865323 2 C s 6 -1.107708 1 C s + 45 -1.080339 10 C s 7 -0.999188 1 C px + 47 0.976267 10 C py 30 -0.734797 6 C s + 16 -0.607448 2 C px 8 -0.532322 1 C py + 48 -0.373152 10 C pz 46 0.369199 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.451969D-01 + MO Center= 3.0D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.786293 2 C py 16 1.352397 2 C px + 7 1.274204 1 C px 32 -1.214015 6 C py + 45 -1.212380 10 C s 37 1.152264 8 H s + 47 1.138095 10 C py 6 1.122030 1 C s + 35 -1.096901 7 H s 18 -0.769869 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331412D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922583 6 C s 16 -2.589751 2 C px + 31 -2.433411 6 C px 15 -2.326887 2 C s + 17 1.274863 2 C py 32 1.167408 6 C py + 18 -1.153010 2 C pz 33 -0.984291 6 C pz + 8 -0.852006 1 C py 46 0.816272 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503605D-01 + MO Center= -4.0D-01, 9.5D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587551 10 C px 8 0.570891 1 C py + 42 0.460625 10 C px 4 -0.452762 1 C py + 9 -0.370382 1 C pz 23 0.365388 5 H s + 51 0.355130 12 H s 47 -0.348455 10 C py + 15 -0.307310 2 C s 27 -0.301978 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898674D-01 + MO Center= -3.7D-01, -5.7D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.073146 1 C px 3 -0.704794 1 C px + 16 0.639347 2 C px 32 -0.560296 6 C py + 46 -0.447252 10 C px 31 -0.410492 6 C px + 6 0.360844 1 C s 48 -0.350869 10 C pz + 27 0.321702 6 C px 15 -0.301706 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.051451D-01 + MO Center= 4.1D-01, -4.9D-02, 4.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.825562 10 C py 29 -0.605151 6 C pz + 9 0.570706 1 C pz 33 0.553541 6 C pz + 43 -0.448888 10 C py 14 -0.386040 2 C pz + 17 0.383895 2 C py 16 -0.317460 2 C px + 49 -0.283168 11 H s 5 -0.274358 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.176495D-01 + MO Center= 1.8D-01, 2.2D-01, -3.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.704648 2 C px 47 -0.699328 10 C py + 48 0.652762 10 C pz 8 0.609516 1 C py + 15 -0.575489 2 C s 43 0.504174 10 C py + 7 0.490046 1 C px 44 -0.482408 10 C pz + 30 -0.434326 6 C s 18 0.414627 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675330D-01 + MO Center= -3.0D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925346 10 C pz 9 -0.740610 1 C pz + 47 0.609537 10 C py 44 -0.583701 10 C pz + 8 -0.579639 1 C py 5 0.457387 1 C pz + 19 -0.342341 3 H s 38 0.341041 9 H s + 4 0.318806 1 C py 21 0.310510 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.156725D-01 + MO Center= 5.9D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.688752 6 C pz 29 -0.608341 6 C pz + 17 -0.573328 2 C py 32 0.539222 6 C py + 16 0.525227 2 C px 30 -0.502437 6 C s + 28 -0.478894 6 C py 48 -0.457404 10 C pz + 9 -0.323208 1 C pz 14 0.323559 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.426700D-01 + MO Center= 3.9D-01, -7.0D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.819282 2 C px 17 0.752778 2 C py + 13 -0.643838 2 C py 47 0.630502 10 C py + 30 -0.552005 6 C s 8 0.515305 1 C py + 34 0.474961 7 H s 48 -0.451673 10 C pz + 9 -0.397671 1 C pz 51 -0.377313 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522252D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.647378 1 C px 36 -0.644735 8 H s + 12 -0.588578 2 C px 31 0.489923 6 C px + 17 0.472007 2 C py 16 0.464532 2 C px + 30 0.457523 6 C s 34 -0.434081 7 H s + 27 -0.409822 6 C px 46 0.344214 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.818813D-01 + MO Center= -9.9D-02, -3.3D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.544180 2 C pz 9 -1.013169 1 C pz + 16 1.006233 2 C px 30 -0.949683 6 C s + 45 0.741635 10 C s 46 -0.704522 10 C px + 14 -0.629678 2 C pz 6 0.572097 1 C s + 17 -0.541543 2 C py 7 -0.489068 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.327988D-01 + MO Center= -1.8D-01, -2.9D-02, -7.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.196701 1 C py 16 1.177060 2 C px + 17 -1.099641 2 C py 48 0.996969 10 C pz + 30 -0.880651 6 C s 46 -0.823893 10 C px + 9 0.725281 1 C pz 47 0.716406 10 C py + 22 -0.709791 4 H s 50 -0.703597 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.760598D-01 + MO Center= -6.5D-01, 1.7D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.912594 2 C px 30 -0.810673 6 C s + 18 0.691217 2 C pz 20 -0.555530 3 H s + 9 -0.545804 1 C pz 19 0.534419 3 H s + 8 0.520967 1 C py 17 -0.498000 2 C py + 38 0.483251 9 H s 21 0.474900 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.933593D-01 + MO Center= 1.9D-01, 8.8D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.429025 10 C px 17 -1.017559 2 C py + 16 -0.930066 2 C px 52 -0.897728 12 H s + 6 -0.782441 1 C s 9 -0.770661 1 C pz + 8 0.762788 1 C py 24 0.702708 5 H s + 37 -0.696416 8 H s 42 -0.684562 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042099D+00 + MO Center= -6.1D-01, -3.8D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.829636 3 H s 18 0.698186 2 C pz + 19 -0.636488 3 H s 50 -0.531680 11 H s + 39 0.525829 9 H s 37 -0.520116 8 H s + 21 0.516232 4 H s 22 -0.485204 4 H s + 49 0.486845 11 H s 31 0.478474 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.056001D+00 + MO Center= 6.5D-01, -4.6D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386759 6 C py 35 1.231315 7 H s + 37 -1.229614 8 H s 31 0.889484 6 C px + 46 -0.791122 10 C px 22 0.760424 4 H s + 28 -0.684417 6 C py 8 -0.596230 1 C py + 52 0.550777 12 H s 33 -0.546470 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084033D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.131370 9 H s 20 -0.909410 3 H s + 50 -0.748570 11 H s 38 -0.742019 9 H s + 22 0.686116 4 H s 19 0.543925 3 H s + 48 0.490297 10 C pz 9 -0.454769 1 C pz + 49 0.437285 11 H s 44 -0.423639 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088096D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.818055 5 H s 24 -0.619101 5 H s + 32 -0.592342 6 C py 51 -0.577202 12 H s + 46 0.508660 10 C px 31 -0.491962 6 C px + 49 0.479163 11 H s 21 -0.471056 4 H s + 22 0.456091 4 H s 50 -0.425125 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115787D+00 + MO Center= 1.2D-01, -2.0D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.026018 5 H s 51 -0.751145 12 H s + 52 0.747217 12 H s 23 -0.718138 5 H s + 35 -0.618147 7 H s 30 0.548349 6 C s + 37 -0.523623 8 H s 6 -0.502714 1 C s + 31 0.494302 6 C px 16 -0.376450 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147039D+00 + MO Center= -1.2D-01, 4.9D-01, -3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.029059 10 C py 52 -0.962153 12 H s + 17 0.705528 2 C py 6 -0.612913 1 C s + 16 -0.613892 2 C px 24 0.595750 5 H s + 46 0.595203 10 C px 50 -0.597031 11 H s + 31 -0.563981 6 C px 38 0.529430 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164052D+00 + MO Center= -2.3D-03, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.611694 2 C px 30 -1.583265 6 C s + 31 1.375431 6 C px 17 -1.282022 2 C py + 18 1.139005 2 C pz 45 0.860524 10 C s + 8 0.779118 1 C py 35 -0.722282 7 H s + 15 0.638060 2 C s 12 -0.634347 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.429007D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.333522 6 C s 26 -1.262277 6 C s + 11 -0.926886 2 C s 15 0.880764 2 C s + 16 -0.846983 2 C px 37 -0.627516 8 H s + 35 -0.600199 7 H s 2 -0.549092 1 C s + 45 0.544419 10 C s 41 -0.528432 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516698D+00 + MO Center= 6.6D-01, -4.5D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086043 2 C py 32 -2.266074 6 C py + 16 2.242206 2 C px 45 -1.599901 10 C s + 31 -1.443790 6 C px 18 -1.344304 2 C pz + 6 1.303871 1 C s 33 1.042151 6 C pz + 7 0.823716 1 C px 35 -0.822538 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752862D+00 + MO Center= 4.3D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.626110 6 C s 6 -2.192544 1 C s + 16 -1.827958 2 C px 45 -1.766327 10 C s + 15 -1.643096 2 C s 26 -1.283718 6 C s + 2 0.984786 1 C s 41 0.971540 10 C s + 31 -0.829904 6 C px 32 0.733217 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904050D+00 + MO Center= 1.4D-01, -6.4D-03, 3.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.099555 2 C s 45 -2.934832 10 C s + 30 -2.384891 6 C s 6 -2.254452 1 C s + 11 -1.651421 2 C s 41 1.038820 10 C s + 2 0.786115 1 C s 31 0.644727 6 C px + 47 0.562441 10 C py 7 -0.547653 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044140D+00 + MO Center= -5.8D-01, 8.1D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.258852 1 C s 45 -3.845553 10 C s + 17 2.180888 2 C py 16 1.651440 2 C px + 2 -1.555111 1 C s 41 1.439806 10 C s + 18 -0.873028 2 C pz 7 0.796820 1 C px + 32 -0.794492 6 C py 47 0.761086 10 C py center of mass -------------- - x = -0.01072105 y = 0.05072514 z = 0.05460876 + x = 0.16302731 y = -0.23846260 z = 0.11276439 moments of inertia (a.u.) ------------------ - 200.495929636615 -4.056343238570 18.626489260355 - -4.056343238570 213.792780450960 0.078525846374 - 18.626489260355 0.078525846374 387.784388101202 + 209.259058509778 -23.117457916945 -22.060874197528 + -23.117457916945 248.545041182113 74.742136687939 + -22.060874197528 74.742136687939 340.243820970435 Multipole analysis of the density --------------------------------- @@ -126718,19 +217066,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.023244 0.184189 0.184189 -0.391621 - 1 0 1 0 -0.202716 -0.183702 -0.183702 0.164687 - 1 0 0 1 -0.078133 -0.729623 -0.729623 1.381114 + 1 1 0 0 -0.159612 -2.130709 -2.130709 4.101806 + 1 0 1 0 0.045783 3.628627 3.628627 -7.211472 + 1 0 0 1 -0.112511 -1.475542 -1.475542 2.838573 - 2 2 0 0 -18.854873 -75.186714 -75.186714 131.518554 - 2 1 1 0 0.057525 -1.240189 -1.240189 2.537904 - 2 1 0 1 -0.164333 5.845006 5.845006 -11.854345 - 2 0 2 0 -19.202158 -69.931872 -69.931872 120.661586 - 2 0 1 1 -0.166968 0.055878 0.055878 -0.278725 - 2 0 0 2 -20.855902 -16.664116 -16.664116 12.472331 + 2 2 0 0 -19.124940 -71.368824 -71.368824 123.612708 + 2 1 1 0 0.368290 -7.134355 -7.134355 14.637001 + 2 1 0 1 0.058749 -6.715103 -6.715103 13.488954 + 2 0 2 0 -19.446023 -60.105032 -60.105032 100.764041 + 2 0 1 1 -0.568113 23.504341 23.504341 -47.576795 + 2 0 0 2 -20.492789 -30.836378 -30.836378 41.179967 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -126751,28 +217160,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.451985 -1.242867 0.274907 0.000425 -0.001220 -0.000455 - 2 C -0.014263 0.257149 0.165890 0.000100 -0.000111 0.002564 - 3 H -2.752337 -2.234271 -1.528856 -0.000490 -0.000917 -0.000403 - 4 H -4.073374 -0.013917 0.616580 0.001713 -0.000176 -0.000818 - 5 H -2.370382 -2.700774 1.746964 0.000195 -0.001316 -0.001327 - 6 C 2.323465 -1.332712 -0.195796 -0.000210 0.000816 0.001436 - 7 H 2.443679 -2.871819 1.181323 0.000585 0.001239 0.000027 - 8 H 4.058451 -0.214960 -0.102509 0.000289 -0.000694 0.000315 - 9 H 2.146586 -2.137469 -2.091187 -0.006013 0.006895 0.002243 - 10 C 0.108118 2.768251 0.035458 0.000932 -0.000572 -0.000662 - 11 H -1.561663 3.951589 0.111200 0.000387 -0.001327 -0.000752 - 12 H 1.925413 3.687383 -0.235157 0.002086 -0.002618 -0.002168 + 1 C -2.260834 -1.551591 0.364759 -0.000214 0.000769 -0.002116 + 2 C 0.304574 -0.285023 0.277080 -0.000801 0.001372 -0.001118 + 3 H -2.892453 -2.084235 -1.546334 -0.002099 -0.001095 -0.001043 + 4 H -3.692396 -0.264917 1.133920 0.000104 0.000132 -0.001269 + 5 H -2.190430 -3.257547 1.520770 0.001552 0.001775 -0.001315 + 6 C 2.419353 -1.316913 1.155204 -0.000313 0.000318 -0.005559 + 7 H 2.401195 -3.086958 2.171867 -0.002335 0.004155 -0.000601 + 8 H 4.217262 -0.359523 0.909492 -0.001003 0.001775 -0.002416 + 9 H 0.024874 1.460505 -3.144754 0.005385 -0.015003 0.006595 + 10 C 0.377793 2.128685 -1.215647 -0.000864 0.001688 0.001998 + 11 H -1.042239 3.487722 -0.540934 0.001240 0.002734 0.006979 + 12 H 2.230681 3.042530 -1.153830 -0.000653 0.001378 -0.000135 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.37095209571839 + neb: final energy -156.36928508019213 neb: running bead 3 NWChem DFT Module @@ -126782,6 +217191,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -126798,9 +217217,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -126829,7 +217248,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -126841,316 +217260,568 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 897.0 - Time prior to 1st pass: 897.0 + Time after variat. SCF: 142.2 + Time prior to 1st pass: 142.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214351 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.787D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143119 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3611717282 -2.76D+02 1.03D-04 2.49D-05 897.7 - d= 0,ls=0.0,diis 2 -156.3611776393 -5.91D-06 1.96D-05 3.15D-07 898.0 - d= 0,ls=0.0,diis 3 -156.3611776714 -3.21D-08 9.07D-06 3.57D-07 898.3 - d= 0,ls=0.0,diis 4 -156.3611777162 -4.47D-08 2.35D-06 1.60D-08 898.6 - d= 0,ls=0.0,diis 5 -156.3611777179 -1.74D-09 8.54D-07 3.13D-09 898.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3611777183 -4.15D-10 1.30D-07 2.45D-11 899.2 - d= 0,ls=0.0,diis 7 -156.3611777183 -4.83D-12 3.12D-08 7.25D-13 900.0 + d= 0,ls=0.0,diis 1 -156.3712274933 -2.76D+02 3.32D-05 2.33D-06 142.3 + d= 0,ls=0.0,diis 2 -156.3712278973 -4.04D-07 7.07D-06 5.35D-08 142.3 - Total DFT energy = -156.361177718313 - One electron energy = -446.180558285256 - Coulomb energy = 194.366289264660 - Exchange-Corr. energy = -24.602957511155 - Nuclear repulsion energy = 120.056048813439 + Total DFT energy = -156.371227897292 + One electron energy = -445.403342515032 + Coulomb energy = 193.974087661318 + Exchange-Corr. energy = -24.599501068612 + Nuclear repulsion energy = 119.657528025034 - Numeric. integr. density = 31.999980627297 + Numeric. integr. density = 31.999991672357 - Total iterative time = 3.0s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009822D+01 - MO Center= 5.3D-02, 1.5D+00, 1.5D-02, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012802D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985196 10 C s + 10 0.985436 2 C s 11 0.110131 2 C s + 15 -0.095764 2 C s 30 0.033368 6 C s - Vector 5 Occ=2.000000D+00 E=-8.093537D-01 - MO Center= 5.6D-02, 4.9D-02, 4.1D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011364D+01 + MO Center= -1.2D+00, -8.0D-01, 1.9D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.340790 2 C s 30 0.252481 6 C s - 6 0.221959 1 C s 45 0.184786 10 C s - 11 0.168371 2 C s 10 -0.162141 2 C s + 1 0.980563 1 C s 2 0.112176 1 C s + 40 -0.104585 10 C s 6 -0.095119 1 C s - Vector 6 Occ=2.000000D+00 E=-6.918586D-01 - MO Center= -5.0D-01, -5.4D-01, 7.7D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011113D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.536192 1 C s 30 -0.354412 6 C s - 1 -0.175771 1 C s 2 0.166371 1 C s + 40 0.980462 10 C s 41 0.111753 10 C s + 1 0.103319 1 C s 45 -0.093173 10 C s - Vector 7 Occ=2.000000D+00 E=-6.770496D-01 - MO Center= 3.5D-01, 3.8D-01, -6.0D-04, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.009987D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413364 10 C s 30 0.400289 6 C s - 13 -0.194098 2 C py 41 -0.169260 10 C s - 40 0.161722 10 C s + 25 0.985136 6 C s 26 0.106537 6 C s + 30 -0.081384 6 C s 15 0.025508 2 C s - Vector 8 Occ=2.000000D+00 E=-5.172615D-01 - MO Center= 4.0D-02, 4.2D-01, 3.9D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.054539D-01 + MO Center= 1.2D-01, -1.2D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477051 2 C s 45 -0.285154 10 C s - 43 -0.203611 10 C py 30 -0.202320 6 C s - 6 -0.186611 1 C s 27 -0.150315 6 C px + 15 0.332771 2 C s 45 0.244582 10 C s + 6 0.233335 1 C s 30 0.196073 6 C s + 11 0.171352 2 C s 10 -0.162313 2 C s + 26 0.112513 6 C s 40 -0.102470 10 C s + 25 -0.101865 6 C s 41 0.101632 10 C s - Vector 9 Occ=2.000000D+00 E=-4.528973D-01 - MO Center= 4.5D-02, 3.4D-01, 6.5D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.907785D-01 + MO Center= -5.5D-01, -5.9D-02, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.253535 10 C px 12 0.191254 2 C px - 28 0.185916 6 C py 46 0.163525 10 C px - 49 -0.158749 11 H s + 6 0.502402 1 C s 45 -0.416348 10 C s + 1 -0.164428 1 C s 2 0.155480 1 C s + 40 0.135907 10 C s 41 -0.127774 10 C s + 13 -0.100583 2 C py 23 0.099866 5 H s + 12 -0.098217 2 C px 19 0.093036 3 H s - Vector 10 Occ=2.000000D+00 E=-4.444756D-01 - MO Center= 6.5D-03, 1.1D-01, 8.7D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787143D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.214868 2 C py 27 0.209645 6 C px - 43 -0.202542 10 C py 3 -0.174396 1 C px - 21 0.152459 4 H s 36 0.151549 8 H s + 30 0.415113 6 C s 45 -0.348525 10 C s + 6 -0.223523 1 C s 26 0.172443 6 C s + 25 -0.163841 6 C s 12 0.152945 2 C px + 40 0.113527 10 C s 41 -0.108667 10 C s + 34 0.096796 7 H s 13 -0.094138 2 C py - Vector 11 Occ=2.000000D+00 E=-4.358608D-01 - MO Center= 8.1D-02, -5.4D-01, -6.4D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.190173D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.256129 6 C pz 5 0.199276 1 C pz - 33 0.182216 6 C pz 38 -0.177497 9 H s - 39 -0.159075 9 H s + 15 0.468469 2 C s 30 -0.281344 6 C s + 45 -0.193442 10 C s 6 -0.186662 1 C s + 27 -0.179068 6 C px 3 0.144416 1 C px + 43 -0.141594 10 C py 11 0.138219 2 C s + 10 -0.134443 2 C s 34 -0.124725 7 H s - Vector 12 Occ=2.000000D+00 E=-3.876243D-01 - MO Center= -4.7D-01, -8.0D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.518307D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.306791 1 C pz 9 0.245019 1 C pz - 29 -0.217671 6 C pz 19 -0.209741 3 H s - 20 -0.196966 3 H s 33 -0.174955 6 C pz + 28 0.227824 6 C py 3 -0.169755 1 C px + 34 -0.158697 7 H s 32 0.144873 6 C py + 13 0.143620 2 C py 12 0.136898 2 C px + 36 0.133000 8 H s 42 0.127691 10 C px + 35 -0.126890 7 H s 27 0.117313 6 C px - Vector 13 Occ=2.000000D+00 E=-3.718078D-01 - MO Center= -5.1D-01, -1.2D-02, 2.0D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.440223D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.276821 1 C py 8 0.218149 1 C py - 42 0.202112 10 C px 23 -0.171743 5 H s - 21 0.170664 4 H s 24 -0.168189 5 H s - 22 0.157413 4 H s 51 0.154891 12 H s - 52 0.152406 12 H s + 27 0.196715 6 C px 4 0.194034 1 C py + 42 -0.177569 10 C px 12 -0.174787 2 C px + 23 -0.153453 5 H s 51 -0.147523 12 H s + 8 0.138684 1 C py 30 0.133013 6 C s + 43 -0.132440 10 C py 46 -0.130770 10 C px - Vector 14 Occ=2.000000D+00 E=-3.614651D-01 - MO Center= 6.4D-01, -3.0D-01, 7.8D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.336216D-01 + MO Center= -4.7D-01, 2.6D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.265447 6 C py 13 -0.237287 2 C py - 32 0.213631 6 C py 43 0.208779 10 C py - 36 0.184349 8 H s 37 0.184447 8 H s - 35 -0.158911 7 H s 3 0.150161 1 C px - 34 -0.150493 7 H s + 44 0.224373 10 C pz 5 0.182094 1 C pz + 48 0.163402 10 C pz 38 -0.161559 9 H s + 39 -0.145352 9 H s 4 0.136347 1 C py + 43 0.134313 10 C py 9 0.133188 1 C pz + 49 0.129976 11 H s 21 0.128147 4 H s - Vector 15 Occ=2.000000D+00 E=-3.302825D-01 - MO Center= 4.3D-02, 2.2D-01, 4.8D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.863271D-01 + MO Center= -8.0D-01, 7.3D-02, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.291875 2 C px 3 -0.224586 1 C px - 27 -0.220088 6 C px 16 0.205696 2 C px - 7 -0.185041 1 C px 31 -0.173473 6 C px - 42 -0.169460 10 C px 50 0.163648 11 H s + 5 0.266240 1 C pz 9 0.212864 1 C pz + 44 -0.203950 10 C pz 19 -0.185282 3 H s + 20 -0.170362 3 H s 48 -0.162628 10 C pz + 38 0.158560 9 H s 43 -0.152751 10 C py + 21 0.151187 4 H s 49 -0.142806 11 H s - Vector 16 Occ=2.000000D+00 E=-2.372484D-01 - MO Center= 2.8D-02, 6.7D-01, 4.9D-02, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.698554D-01 + MO Center= -2.6D-01, -4.9D-01, 2.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.371669 10 C pz 44 0.345348 10 C pz - 18 0.318756 2 C pz 14 0.307410 2 C pz + 4 0.210176 1 C py 23 -0.195521 5 H s + 24 -0.183833 5 H s 27 -0.180463 6 C px + 8 0.169943 1 C py 42 0.167121 10 C px + 3 -0.151521 1 C px 5 -0.145158 1 C pz + 36 -0.140439 8 H s 37 -0.137788 8 H s - Vector 17 Occ=0.000000D+00 E= 3.302967D-02 - MO Center= -3.6D-02, 5.6D-01, 4.8D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.623268D-01 + MO Center= 1.9D-01, 4.5D-01, -2.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.618114 2 C pz 48 -0.619461 10 C pz - 20 0.405885 3 H s 14 0.371535 2 C pz - 39 0.353781 9 H s 44 -0.326943 10 C pz - 6 -0.160972 1 C s + 42 0.257194 10 C px 12 -0.231712 2 C px + 46 0.214993 10 C px 3 0.179204 1 C px + 51 0.169260 12 H s 27 0.167501 6 C px + 52 0.165215 12 H s 16 -0.144547 2 C px + 50 -0.144146 11 H s 7 0.137697 1 C px - Vector 18 Occ=0.000000D+00 E= 1.172390D-01 - MO Center= 5.3D-02, -4.3D-01, 8.8D-03, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.337929D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.244320 1 C s 30 1.181160 6 C s - 24 -0.731691 5 H s 35 -0.660962 7 H s - 39 -0.636910 9 H s 37 -0.620583 8 H s - 22 -0.608122 4 H s 45 0.590749 10 C s - 20 -0.578512 3 H s 52 -0.562121 12 H s + 13 0.244375 2 C py 43 -0.215988 10 C py + 3 -0.184687 1 C px 17 0.168599 2 C py + 47 -0.166595 10 C py 35 0.160409 7 H s + 4 -0.159401 1 C py 44 0.158013 10 C pz + 28 -0.150748 6 C py 34 0.145696 7 H s - Vector 19 Occ=0.000000D+00 E= 1.589135D-01 - MO Center= 4.4D-01, -2.3D-01, 1.1D-01, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.410594D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.941639 8 H s 35 -0.718378 7 H s - 22 0.704731 4 H s 32 -0.703761 6 C py - 8 -0.690857 1 C py 52 0.691631 12 H s - 24 -0.649125 5 H s 39 -0.575239 9 H s - 45 -0.499800 10 C s 31 -0.486952 6 C px + 33 0.331200 6 C pz 29 0.304925 6 C pz + 18 0.278183 2 C pz 14 0.268936 2 C pz + 32 0.180883 6 C py 28 0.169819 6 C py + 13 0.144364 2 C py 17 0.141979 2 C py + 39 0.132039 9 H s 20 0.128011 3 H s - Vector 20 Occ=0.000000D+00 E= 1.694188D-01 - MO Center= -3.8D-01, 6.8D-01, 1.2D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.661154D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.158493 11 H s 46 0.787585 10 C px - 22 0.738756 4 H s 52 -0.710619 12 H s - 7 0.669374 1 C px 35 0.489542 7 H s - 31 0.410476 6 C px 24 -0.390628 5 H s - 16 0.360503 2 C px 37 -0.356894 8 H s + 33 -0.554233 6 C pz 18 0.528751 2 C pz + 20 0.326422 3 H s 14 0.324373 2 C pz + 32 -0.312787 6 C py 17 0.303854 2 C py + 39 0.298068 9 H s 29 -0.292591 6 C pz + 22 -0.216121 4 H s 50 -0.201990 11 H s - Vector 21 Occ=0.000000D+00 E= 1.792228D-01 - MO Center= -1.3D-01, 5.2D-02, -2.3D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.189125D-01 + MO Center= -2.2D-01, 5.2D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.044212 10 C s 52 -0.870574 12 H s - 20 0.806245 3 H s 39 0.746847 9 H s - 22 0.682314 4 H s 6 -0.658716 1 C s - 33 0.620746 6 C pz 35 -0.602346 7 H s - 9 0.593329 1 C pz 24 -0.529347 5 H s + 6 1.250323 1 C s 45 1.217010 10 C s + 52 -0.667233 12 H s 22 -0.663441 4 H s + 24 -0.655123 5 H s 30 0.645834 6 C s + 50 -0.637584 11 H s 20 -0.626555 3 H s + 39 -0.628775 9 H s 37 -0.543022 8 H s - Vector 22 Occ=0.000000D+00 E= 1.838151D-01 - MO Center= -1.1D-01, -8.7D-01, -1.4D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.569755D-01 + MO Center= -8.2D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.741242 1 C s 30 -1.587012 6 C s - 39 1.030241 9 H s 24 -0.909872 5 H s - 20 -0.771121 3 H s 22 -0.665937 4 H s - 37 0.665596 8 H s 35 0.529440 7 H s - 33 0.355522 6 C pz 16 0.311355 2 C px + 52 0.860264 12 H s 46 -0.800614 10 C px + 24 0.748864 5 H s 50 -0.688446 11 H s + 22 -0.651004 4 H s 39 -0.639092 9 H s + 37 0.570915 8 H s 20 -0.516259 3 H s + 8 0.485067 1 C py 7 -0.436631 1 C px - Vector 23 Occ=0.000000D+00 E= 2.038311D-01 - MO Center= 3.7D-02, 2.0D-01, 9.5D-02, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.679419D-01 + MO Center= 5.1D-01, -5.6D-01, 4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.389491 10 C s 50 -0.914451 11 H s - 30 -0.880300 6 C s 9 -0.717853 1 C pz - 52 -0.701723 12 H s 37 0.696939 8 H s - 20 -0.685650 3 H s 35 0.680440 7 H s - 33 -0.625121 6 C pz 24 0.617584 5 H s + 35 1.039324 7 H s 37 -0.891534 8 H s + 32 0.680360 6 C py 24 0.671835 5 H s + 8 0.585504 1 C py 6 0.445564 1 C s + 52 -0.442072 12 H s 45 -0.431834 10 C s + 22 -0.415489 4 H s 50 0.408672 11 H s - Vector 24 Occ=0.000000D+00 E= 2.085082D-01 - MO Center= -1.6D-01, -9.6D-01, -1.8D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.836432D-01 + MO Center= -6.7D-01, 7.3D-02, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.120147 3 H s 9 0.957007 1 C pz - 39 -0.936861 9 H s 35 0.904411 7 H s - 33 -0.861115 6 C pz 24 -0.679665 5 H s - 22 -0.574012 4 H s 30 -0.479742 6 C s - 37 0.474351 8 H s 15 0.341636 2 C s + 6 1.749014 1 C s 45 -1.568820 10 C s + 20 -0.836805 3 H s 24 -0.825175 5 H s + 39 0.802525 9 H s 22 -0.761660 4 H s + 50 0.724230 11 H s 52 0.705120 12 H s + 7 -0.282783 1 C px 47 -0.248583 10 C py - Vector 25 Occ=0.000000D+00 E= 2.333741D-01 - MO Center= 1.7D-02, 6.6D-02, 2.5D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.900623D-01 + MO Center= 2.9D-01, -1.7D-01, -1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.950136 6 C py 22 0.943737 4 H s - 37 -0.927781 8 H s 50 -0.853721 11 H s - 24 -0.807509 5 H s 35 0.794570 7 H s - 8 -0.769253 1 C py 46 -0.655357 10 C px - 52 0.650770 12 H s 15 -0.589462 2 C s + 30 1.250422 6 C s 39 0.845557 9 H s + 37 -0.806669 8 H s 35 -0.745682 7 H s + 45 -0.720693 10 C s 20 0.621074 3 H s + 22 -0.593663 4 H s 50 -0.554458 11 H s + 52 0.532218 12 H s 48 0.525950 10 C pz - Vector 26 Occ=0.000000D+00 E= 2.579275D-01 - MO Center= -1.2D-01, -3.3D-01, 1.8D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.001176D-01 + MO Center= -6.7D-02, -2.5D-01, 2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.834562 2 C s 6 -1.143294 1 C s - 31 1.102243 6 C px 30 -1.031519 6 C s - 7 -0.942313 1 C px 45 -0.744160 10 C s - 17 -0.682289 2 C py 8 -0.659025 1 C py - 37 -0.446367 8 H s 47 0.402428 10 C py + 30 1.309433 6 C s 22 0.812782 4 H s + 35 -0.816251 7 H s 20 -0.782729 3 H s + 9 -0.778269 1 C pz 37 -0.678249 8 H s + 45 -0.662428 10 C s 50 0.627947 11 H s + 52 0.538387 12 H s 48 -0.518470 10 C pz - Vector 27 Occ=0.000000D+00 E= 3.443068D-01 - MO Center= 1.4D-01, 2.4D-01, 1.4D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.065734D-01 + MO Center= -7.6D-01, 4.1D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.287975 2 C px 46 -1.454176 10 C px - 30 -1.178175 6 C s 52 1.180888 12 H s - 6 1.043581 1 C s 50 -1.042264 11 H s - 31 0.998740 6 C px 8 0.944652 1 C py - 32 -0.942323 6 C py 7 0.855269 1 C px + 39 -1.052529 9 H s 50 1.054683 11 H s + 20 0.985203 3 H s 22 -0.830377 4 H s + 48 -0.825443 10 C pz 9 0.767981 1 C pz + 47 -0.563522 10 C py 8 0.348825 1 C py + 52 0.257174 12 H s 45 -0.249932 10 C s - Vector 28 Occ=0.000000D+00 E= 4.180481D-01 - MO Center= 4.1D-02, 1.2D+00, 3.3D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353033D-01 + MO Center= 2.3D-01, -1.3D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.079368 2 C py 45 -2.947333 10 C s - 47 2.765601 10 C py 15 2.293678 2 C s - 7 0.890229 1 C px 31 -0.802528 6 C px - 37 0.580111 8 H s 6 0.562280 1 C s - 22 0.529508 4 H s 32 -0.392559 6 C py + 24 1.038984 5 H s 52 -1.040693 12 H s + 46 0.836302 10 C px 35 -0.778674 7 H s + 37 0.715211 8 H s 8 0.671258 1 C py + 22 -0.611081 4 H s 50 0.558849 11 H s + 45 0.518921 10 C s 32 -0.476192 6 C py - Vector 29 Occ=0.000000D+00 E= 6.527023D-01 - MO Center= -1.1D-01, -4.6D-01, 6.5D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.531866D-01 + MO Center= -2.5D-01, -2.8D-02, -9.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.602914 6 C px 8 0.584521 1 C py - 27 -0.453647 6 C px 43 0.383985 10 C py - 7 -0.369879 1 C px 21 -0.370188 4 H s - 3 0.360207 1 C px 4 -0.351654 1 C py - 36 -0.335362 8 H s 23 0.292310 5 H s + 15 2.860709 2 C s 6 -1.119919 1 C s + 45 -1.065079 10 C s 7 -0.989764 1 C px + 47 0.950558 10 C py 30 -0.728165 6 C s + 16 -0.604256 2 C px 8 -0.532361 1 C py + 48 -0.413723 10 C pz 18 -0.361376 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.454444D-01 + MO Center= 2.9D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.791644 2 C py 16 1.320947 2 C px + 7 1.282338 1 C px 32 -1.192401 6 C py + 45 -1.174285 10 C s 37 1.143002 8 H s + 47 1.131139 10 C py 6 1.115378 1 C s + 35 -1.090943 7 H s 18 -0.783051 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331601D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.904967 6 C s 16 -2.593263 2 C px + 31 -2.419880 6 C px 15 -2.322153 2 C s + 17 1.244410 2 C py 32 1.177669 6 C py + 18 -1.165777 2 C pz 33 -1.006484 6 C pz + 8 -0.852915 1 C py 46 0.815251 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.501928D-01 + MO Center= -3.9D-01, 8.2D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.590371 10 C px 8 0.564034 1 C py + 42 0.457495 10 C px 4 -0.446930 1 C py + 9 -0.374569 1 C pz 23 0.368476 5 H s + 51 0.353940 12 H s 47 -0.324732 10 C py + 27 -0.310407 6 C px 15 -0.287918 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.904651D-01 + MO Center= -3.4D-01, -5.3D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.068023 1 C px 3 -0.697046 1 C px + 16 0.601537 2 C px 32 -0.584098 6 C py + 46 -0.454078 10 C px 31 -0.409674 6 C px + 48 -0.361306 10 C pz 6 0.344271 1 C s + 27 0.307065 6 C px 34 -0.290170 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.027060D-01 + MO Center= 3.9D-01, -4.5D-02, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.804421 10 C py 29 -0.595800 6 C pz + 9 0.565756 1 C pz 33 0.533938 6 C pz + 43 -0.447657 10 C py 14 -0.390182 2 C pz + 17 0.366078 2 C py 16 -0.347637 2 C px + 49 -0.284514 11 H s 5 -0.266410 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.156951D-01 + MO Center= 1.7D-01, 2.1D-01, -3.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.709538 10 C py 16 0.703138 2 C px + 48 0.670003 10 C pz 8 0.606518 1 C py + 15 -0.607643 2 C s 43 0.502109 10 C py + 7 0.496249 1 C px 44 -0.476947 10 C pz + 30 -0.431349 6 C s 18 0.424189 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677130D-01 + MO Center= -3.4D-01, 1.3D-01, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.912511 10 C pz 9 -0.791126 1 C pz + 8 -0.575642 1 C py 44 -0.567301 10 C pz + 47 0.559873 10 C py 5 0.477730 1 C pz + 19 -0.346098 3 H s 38 0.341309 9 H s + 4 0.330855 1 C py 21 0.308204 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.138361D-01 + MO Center= 6.4D-01, -2.9D-01, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.749253 6 C pz 29 -0.660655 6 C pz + 32 0.517327 6 C py 17 -0.495439 2 C py + 28 -0.459064 6 C py 16 0.429911 2 C px + 48 -0.403365 10 C pz 30 -0.382455 6 C s + 14 0.336358 2 C pz 9 -0.286007 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.424668D-01 + MO Center= 3.1D-01, -1.4D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.862367 2 C py 16 0.726394 2 C px + 47 0.687454 10 C py 13 -0.643908 2 C py + 8 0.509679 1 C py 48 -0.503839 10 C pz + 34 0.481059 7 H s 7 0.453414 1 C px + 30 -0.405326 6 C s 51 -0.362756 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.510550D-01 + MO Center= 9.5D-01, -5.2D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.650215 8 H s 7 0.643795 1 C px + 12 -0.561873 2 C px 31 0.528262 6 C px + 30 0.503846 6 C s 34 -0.460832 7 H s + 17 0.438777 2 C py 27 -0.433355 6 C px + 16 0.389729 2 C px 46 0.369155 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.867342D-01 + MO Center= -7.9D-02, -1.9D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.527558 2 C pz 16 1.186694 2 C px + 30 -1.063607 6 C s 9 -1.048899 1 C pz + 46 -0.759997 10 C px 45 0.743262 10 C s + 6 0.635663 1 C s 14 -0.594998 2 C pz + 20 -0.475326 3 H s 48 -0.470060 10 C pz + + Vector 38 Occ=0.000000D+00 E= 9.339463D-01 + MO Center= -1.7D-01, -2.1D-02, -8.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.187895 2 C px 8 1.181036 1 C py + 17 -1.066254 2 C py 48 0.970610 10 C pz + 30 -0.873606 6 C s 46 -0.855852 10 C px + 9 0.738346 1 C pz 22 -0.711586 4 H s + 47 0.703803 10 C py 50 -0.704490 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.746030D-01 + MO Center= -6.1D-01, 7.6D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.947601 2 C px 30 -0.804588 6 C s + 18 0.639341 2 C pz 19 0.521225 3 H s + 8 0.495366 1 C py 20 -0.490758 3 H s + 38 0.492336 9 H s 17 -0.480912 2 C py + 21 0.479379 4 H s 49 0.460416 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.940550D-01 + MO Center= 1.7D-01, 7.7D-03, -4.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.387582 10 C px 17 -1.032377 2 C py + 16 -0.878711 2 C px 52 -0.860868 12 H s + 8 0.808543 1 C py 9 -0.775408 1 C pz + 6 -0.760157 1 C s 24 0.733276 5 H s + 37 -0.700472 8 H s 35 0.677217 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042211D+00 + MO Center= -6.0D-01, 1.8D-02, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.803857 3 H s 18 0.696467 2 C pz + 19 -0.623225 3 H s 39 0.561899 9 H s + 50 -0.559866 11 H s 21 0.509430 4 H s + 38 -0.500335 9 H s 49 0.496528 11 H s + 37 -0.486607 8 H s 22 -0.481870 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054862D+00 + MO Center= 6.9D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.400554 6 C py 35 1.247027 7 H s + 37 -1.223471 8 H s 31 0.870797 6 C px + 46 -0.785732 10 C px 22 0.736037 4 H s + 28 -0.694013 6 C py 8 -0.588057 1 C py + 33 -0.549263 6 C pz 52 0.549014 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.081593D+00 + MO Center= -6.6D-01, 3.5D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.111183 9 H s 20 -0.955792 3 H s + 50 -0.823479 11 H s 22 0.756173 4 H s + 38 -0.718982 9 H s 19 0.567206 3 H s + 9 -0.519533 1 C pz 48 0.515576 10 C pz + 49 0.490065 11 H s 44 -0.435390 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088868D+00 + MO Center= -3.4D-01, -2.8D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.845314 5 H s 24 -0.651568 5 H s + 51 -0.621352 12 H s 32 -0.598301 6 C py + 46 0.497575 10 C px 31 -0.492448 6 C px + 17 -0.463839 2 C py 49 0.422210 11 H s + 16 -0.416668 2 C px 21 -0.402390 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114398D+00 + MO Center= 3.0D-01, -8.9D-02, 9.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.956039 5 H s 52 0.852308 12 H s + 51 -0.797746 12 H s 23 -0.683890 5 H s + 35 -0.626295 7 H s 37 -0.591601 8 H s + 31 0.573207 6 C px 30 0.486298 6 C s + 6 -0.456925 1 C s 27 -0.384072 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148046D+00 + MO Center= -4.2D-01, 4.5D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.937966 10 C py 52 -0.918190 12 H s + 24 0.689308 5 H s 8 0.664518 1 C py + 46 0.607317 10 C px 6 -0.587251 1 C s + 50 -0.579698 11 H s 38 0.518382 9 H s + 49 0.520467 11 H s 39 -0.476993 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164628D+00 + MO Center= 1.2D-01, -2.6D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.695154 2 C px 30 -1.634077 6 C s + 31 1.417136 6 C px 17 -1.359696 2 C py + 18 1.225658 2 C pz 45 0.786631 10 C s + 35 -0.741263 7 H s 8 0.691694 1 C py + 37 -0.678048 8 H s 15 0.674096 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427240D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.315702 6 C s 26 -1.257345 6 C s + 11 -0.927262 2 C s 15 0.887088 2 C s + 16 -0.831569 2 C px 37 -0.623897 8 H s + 35 -0.596945 7 H s 45 0.548385 10 C s + 2 -0.544581 1 C s 41 -0.537205 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515484D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082714 2 C py 32 -2.257379 6 C py + 16 2.229160 2 C px 45 -1.555831 10 C s + 31 -1.422555 6 C px 18 -1.340047 2 C pz + 6 1.302123 1 C s 33 1.026186 6 C pz + 7 0.830151 1 C px 35 -0.811666 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749579D+00 + MO Center= 4.4D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.669780 6 C s 6 -2.123551 1 C s + 16 -1.823633 2 C px 45 -1.780358 10 C s + 15 -1.706593 2 C s 26 -1.293943 6 C s + 41 0.968884 10 C s 2 0.960667 1 C s + 31 -0.850289 6 C px 32 0.701940 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907326D+00 + MO Center= 1.0D-01, -3.2D-02, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.040598 2 C s 45 -2.872320 10 C s + 6 -2.400701 1 C s 30 -2.296224 6 C s + 11 -1.643438 2 C s 41 1.016669 10 C s + 2 0.840891 1 C s 31 0.615270 6 C px + 7 -0.570994 1 C px 47 0.524027 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040367D+00 + MO Center= -5.7D-01, 1.0D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.196705 1 C s 45 -3.894543 10 C s + 17 2.178381 2 C py 16 1.629854 2 C px + 2 -1.542239 1 C s 41 1.451294 10 C s + 18 -0.905399 2 C pz 32 -0.822694 6 C py + 7 0.777872 1 C px 47 0.741850 10 C py center of mass -------------- - x = -0.02543756 y = 0.07018416 z = 0.10918402 + x = 0.16370023 y = -0.23668397 z = 0.10890621 moments of inertia (a.u.) ------------------ - 198.728772295809 -8.509257704110 17.112985465184 - -8.509257704110 211.571041874578 3.414273208505 - 17.112985465184 3.414273208505 383.285360547148 + 210.972538656743 -22.844623459152 -22.400056568532 + -22.844623459152 249.770517895357 76.071503384420 + -22.400056568532 76.071503384420 340.806886525336 Multipole analysis of the density --------------------------------- @@ -127159,19 +217830,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.037075 0.427767 0.427767 -0.892610 - 1 0 1 0 -0.204162 -0.528932 -0.528932 0.853702 - 1 0 0 1 -0.133357 -1.487723 -1.487723 2.842089 + 1 1 0 0 -0.158143 -2.135256 -2.135256 4.112369 + 1 0 1 0 0.046173 3.585341 3.585341 -7.124509 + 1 0 0 1 -0.121111 -1.403440 -1.403440 2.685768 - 2 2 0 0 -18.874860 -74.325766 -74.325766 129.776672 - 2 1 1 0 0.154661 -2.684749 -2.684749 5.524159 - 2 1 0 1 -0.073421 5.414459 5.414459 -10.902340 - 2 0 2 0 -19.406674 -69.265775 -69.265775 119.124876 - 2 0 1 1 -0.395858 1.062532 1.062532 -2.520921 - 2 0 0 2 -20.851443 -16.809338 -16.809338 12.767233 + 2 2 0 0 -19.100977 -71.394684 -71.394684 123.688391 + 2 1 1 0 0.323193 -7.034436 -7.034436 14.392066 + 2 1 0 1 0.083328 -6.809472 -6.809472 13.702272 + 2 0 2 0 -19.413233 -60.302475 -60.302475 101.191716 + 2 0 1 1 -0.652201 23.912035 23.912035 -48.476271 + 2 0 0 2 -20.484601 -31.186519 -31.186519 41.888437 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -127192,28 +217924,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.449688 -1.273539 0.313072 0.001240 -0.002558 -0.002257 - 2 C -0.039527 0.280161 0.326083 0.001265 -0.001443 0.001189 - 3 H -2.796747 -2.063628 -1.588172 -0.002324 -0.002916 -0.002119 - 4 H -4.061656 -0.099249 0.823597 0.004319 0.000558 -0.001381 - 5 H -2.316580 -2.897934 1.596133 0.000686 -0.002835 -0.002117 - 6 C 2.300857 -1.264088 -0.120893 0.000731 -0.000179 0.003994 - 7 H 2.368970 -3.013369 0.989988 0.001397 0.000118 0.006202 - 8 H 4.058558 -0.210602 0.154517 0.001789 -0.001079 0.000075 - 9 H 1.994672 -1.560340 -2.144252 -0.017241 0.019784 0.004510 - 10 C 0.099915 2.773894 0.028821 0.002351 -0.002031 -0.004795 - 11 H -1.552947 3.973830 0.039148 0.001436 -0.003284 0.000505 - 12 H 1.943774 3.626422 -0.311369 0.004352 -0.004134 -0.003806 + 1 C -2.258595 -1.552146 0.369094 -0.000184 0.000678 -0.001172 + 2 C 0.307800 -0.287198 0.268314 -0.000644 0.001078 0.000428 + 3 H -2.878399 -2.075021 -1.546441 -0.001011 -0.000428 -0.000726 + 4 H -3.692563 -0.264537 1.134875 -0.000379 0.000118 -0.001138 + 5 H -2.199678 -3.262438 1.522090 0.000930 0.001146 -0.000981 + 6 C 2.420429 -1.314689 1.167437 -0.000150 0.000345 -0.002911 + 7 H 2.418801 -3.103310 2.159329 -0.001031 0.002139 -0.000846 + 8 H 4.222760 -0.366971 0.913637 -0.000777 0.001314 -0.002303 + 9 H 0.003362 1.553264 -3.188346 0.003102 -0.009404 0.004419 + 10 C 0.375800 2.131220 -1.233914 -0.000286 0.000613 0.001841 + 11 H -1.059506 3.480532 -0.582726 0.000903 0.001497 0.003354 + 12 H 2.224987 3.050854 -1.152237 -0.000472 0.000903 0.000035 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.15 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.36117771831260 + neb: final energy -156.37122789729221 neb: running bead 4 NWChem DFT Module @@ -127223,6 +217955,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -127239,9 +217981,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -127270,7 +218012,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -127282,317 +218024,569 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 901.0 - Time prior to 1st pass: 901.0 + Time after variat. SCF: 142.6 + Time prior to 1st pass: 142.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214346 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.816D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1143069 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3232280142 -2.77D+02 1.28D-04 2.86D-05 902.0 - d= 0,ls=0.0,diis 2 -156.3232337490 -5.73D-06 4.80D-05 2.11D-06 902.4 - d= 0,ls=0.0,diis 3 -156.3232336812 6.79D-08 2.56D-05 2.86D-06 903.1 - d= 0,ls=0.0,diis 4 -156.3232340465 -3.65D-07 5.03D-06 1.08D-07 903.8 - d= 0,ls=0.0,diis 5 -156.3232340597 -1.32D-08 1.37D-06 4.40D-09 904.3 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3232340604 -6.50D-10 2.74D-07 1.32D-10 904.8 - d= 0,ls=0.0,diis 7 -156.3232340604 -1.89D-11 1.29D-07 1.32D-11 905.4 + d= 0,ls=0.0,diis 1 -156.3722688565 -2.76D+02 4.67D-05 4.68D-06 142.6 + d= 0,ls=0.0,diis 2 -156.3722696051 -7.49D-07 1.03D-05 1.12D-07 142.7 + d= 0,ls=0.0,diis 3 -156.3722696014 3.73D-09 6.09D-06 1.59D-07 142.7 - Total DFT energy = -156.323234060369 - One electron energy = -446.992696182475 - Coulomb energy = 194.746852764454 - Exchange-Corr. energy = -24.588700616793 - Nuclear repulsion energy = 120.511309974444 + Total DFT energy = -156.372269601381 + One electron energy = -444.948669763042 + Coulomb energy = 193.743580838012 + Exchange-Corr. energy = -24.594032665559 + Nuclear repulsion energy = 119.426851989209 - Numeric. integr. density = 32.000020929746 + Numeric. integr. density = 31.999998847269 - Total iterative time = 4.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009349D+01 - MO Center= 4.6D-02, 1.5D+00, -2.4D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012920D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985404 10 C s + 10 0.985498 2 C s 11 0.110035 2 C s + 15 -0.095203 2 C s 30 0.033071 6 C s - Vector 5 Occ=2.000000D+00 E=-8.213096D-01 - MO Center= 1.1D-01, 5.0D-02, 2.1D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011331D+01 + MO Center= -1.2D+00, -7.6D-01, 1.7D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.369814 2 C s 30 0.255022 6 C s - 6 0.193146 1 C s 10 -0.163762 2 C s - 11 0.162883 2 C s 45 0.161211 10 C s + 1 0.971743 1 C s 40 -0.168443 10 C s + 2 0.111306 1 C s 6 -0.094691 1 C s - Vector 6 Occ=2.000000D+00 E=-6.957837D-01 - MO Center= -6.5D-01, -5.0D-01, 1.0D-01, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011176D+01 + MO Center= 1.6D-01, 1.1D+00, -6.4D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558612 1 C s 30 -0.302273 6 C s - 1 -0.182655 1 C s 2 0.172660 1 C s + 40 0.971529 10 C s 1 0.167245 1 C s + 41 0.110495 10 C s 45 -0.091440 10 C s - Vector 7 Occ=2.000000D+00 E=-6.734132D-01 - MO Center= 3.6D-01, 4.7D-01, 1.8D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010089D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.423088 10 C s 30 0.400689 6 C s - 13 -0.197309 2 C py 41 -0.170549 10 C s - 40 0.164002 10 C s + 25 0.985111 6 C s 26 0.106472 6 C s + 30 -0.081046 6 C s 15 0.025261 2 C s - Vector 8 Occ=2.000000D+00 E=-5.180264D-01 - MO Center= 2.1D-01, 2.8D-01, 6.8D-02, r^2= 3.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.039558D-01 + MO Center= 1.2D-01, -1.2D-01, 6.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477761 2 C s 45 -0.284849 10 C s - 30 -0.245974 6 C s 43 -0.185541 10 C py - 6 -0.182263 1 C s 27 -0.165145 6 C px + 15 0.333289 2 C s 45 0.241410 10 C s + 6 0.237490 1 C s 30 0.197241 6 C s + 11 0.171438 2 C s 10 -0.162104 2 C s + 26 0.112922 6 C s 25 -0.102248 6 C s + 40 -0.101191 10 C s 41 0.100573 10 C s - Vector 9 Occ=2.000000D+00 E=-4.651259D-01 - MO Center= 2.2D-01, -1.9D-01, 8.7D-03, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.903566D-01 + MO Center= -5.3D-01, -1.5D-02, -1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.178586 10 C px 29 -0.168431 6 C pz - 28 0.163556 6 C py 12 0.155016 2 C px - 34 -0.155338 7 H s + 6 0.494267 1 C s 45 -0.425505 10 C s + 1 -0.161952 1 C s 2 0.153188 1 C s + 40 0.139104 10 C s 41 -0.130995 10 C s + 13 -0.100973 2 C py 23 0.098282 5 H s + 12 -0.095265 2 C px 19 0.091862 3 H s - Vector 10 Occ=2.000000D+00 E=-4.457420D-01 - MO Center= -1.5D-02, 2.1D-01, 1.2D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786975D-01 + MO Center= 4.7D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.220798 10 C py 13 0.219580 2 C py - 27 0.189987 6 C px 3 -0.184569 1 C px - 45 -0.158023 10 C s 17 0.156802 2 C py + 30 0.415507 6 C s 45 -0.341351 10 C s + 6 -0.235504 1 C s 26 0.172367 6 C s + 25 -0.163615 6 C s 12 0.153962 2 C px + 40 0.111269 10 C s 41 -0.106592 10 C s + 34 0.095961 7 H s 36 0.093208 8 H s - Vector 11 Occ=2.000000D+00 E=-4.325222D-01 - MO Center= -2.4D-01, 2.4D-02, 2.0D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.200641D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.205506 10 C px 5 0.182949 1 C pz - 29 0.166449 6 C pz 23 0.152732 5 H s + 15 0.465887 2 C s 30 -0.282621 6 C s + 6 -0.187503 1 C s 45 -0.188035 10 C s + 27 -0.179096 6 C px 3 0.142217 1 C px + 43 -0.140151 10 C py 11 0.138528 2 C s + 10 -0.134491 2 C s 34 -0.126879 7 H s - Vector 12 Occ=2.000000D+00 E=-3.927999D-01 - MO Center= -6.9D-01, -5.2D-01, -9.1D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.514988D-01 + MO Center= 4.6D-01, -2.9D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.290945 1 C pz 9 0.232375 1 C pz - 19 -0.208181 3 H s 20 -0.196393 3 H s - 29 -0.159567 6 C pz + 28 0.226007 6 C py 3 -0.172960 1 C px + 34 -0.155373 7 H s 13 0.149319 2 C py + 32 0.144895 6 C py 12 0.134956 2 C px + 36 0.133578 8 H s 42 0.130222 10 C px + 35 -0.124444 7 H s 27 0.120685 6 C px - Vector 13 Occ=2.000000D+00 E=-3.734866D-01 - MO Center= -3.5D-01, 6.4D-02, 1.9D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.439193D-01 + MO Center= 1.5D-01, -1.9D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.260729 1 C py 42 0.224495 10 C px - 8 0.205057 1 C py 23 -0.183113 5 H s - 24 -0.178661 5 H s 51 0.167025 12 H s - 46 0.162710 10 C px 52 0.161790 12 H s + 4 0.197356 1 C py 27 0.196887 6 C px + 12 -0.176490 2 C px 42 -0.177004 10 C px + 23 -0.155265 5 H s 51 -0.145179 12 H s + 8 0.141438 1 C py 46 -0.130295 10 C px + 43 -0.127737 10 C py 30 0.126853 6 C s - Vector 14 Occ=2.000000D+00 E=-3.563483D-01 - MO Center= 4.5D-01, -3.5D-01, 1.2D-01, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.313669D-01 + MO Center= -5.2D-01, 2.1D-01, -3.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.211913 1 C px 28 0.211315 6 C py - 13 -0.201496 2 C py 37 0.198639 8 H s - 36 0.186870 8 H s 32 0.169044 6 C py - 43 0.163015 10 C py 7 0.160914 1 C px - 27 0.158742 6 C px 35 -0.150592 7 H s + 44 0.214888 10 C pz 5 0.198691 1 C pz + 48 0.158041 10 C pz 38 -0.152380 9 H s + 9 0.145575 1 C pz 39 -0.138871 9 H s + 19 -0.135750 3 H s 43 0.133808 10 C py + 4 0.132597 1 C py 14 0.131426 2 C pz - Vector 15 Occ=2.000000D+00 E=-3.240398D-01 - MO Center= 1.9D-01, 6.3D-02, 2.8D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.850034D-01 + MO Center= -7.5D-01, 1.6D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.270106 2 C px 16 0.204053 2 C px - 27 -0.187875 6 C px 28 0.176919 6 C py - 3 -0.173909 1 C px 29 0.163187 6 C pz - 50 0.152811 11 H s + 5 0.253861 1 C pz 44 -0.218577 10 C pz + 9 0.203066 1 C pz 19 -0.176995 3 H s + 48 -0.173929 10 C pz 38 0.168306 9 H s + 20 -0.161622 3 H s 43 -0.155472 10 C py + 21 0.150952 4 H s 39 0.150675 9 H s - Vector 16 Occ=2.000000D+00 E=-2.239908D-01 - MO Center= 1.2D-01, 6.6D-01, -8.6D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.693590D-01 + MO Center= -1.4D-01, -3.1D-01, 1.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.376873 10 C pz 44 0.343575 10 C pz - 18 0.315083 2 C pz 14 0.281999 2 C pz - 33 -0.177827 6 C pz 29 -0.172599 6 C pz - 39 0.151921 9 H s + 4 0.208765 1 C py 42 0.206709 10 C px + 23 -0.188426 5 H s 24 -0.178079 5 H s + 8 0.166813 1 C py 46 0.160262 10 C px + 27 -0.151329 6 C px 51 0.147683 12 H s + 5 -0.138918 1 C pz 52 0.139169 12 H s - Vector 17 Occ=0.000000D+00 E= 2.988653D-02 - MO Center= -7.9D-02, 5.4D-01, 1.5D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.643531D-01 + MO Center= 8.9D-02, 2.6D-01, -1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.658231 2 C pz 48 -0.593043 10 C pz - 20 0.449220 3 H s 39 0.388751 9 H s - 14 0.375427 2 C pz 44 -0.306914 10 C pz - 6 -0.211702 1 C s 9 0.161343 1 C pz - 37 -0.159076 8 H s + 12 0.233444 2 C px 42 -0.226210 10 C px + 3 -0.190440 1 C px 46 -0.190567 10 C px + 27 -0.187404 6 C px 7 -0.146391 1 C px + 16 0.146073 2 C px 51 -0.143036 12 H s + 50 0.138838 11 H s 52 -0.137412 12 H s - Vector 18 Occ=0.000000D+00 E= 1.069793D-01 - MO Center= 3.4D-01, -6.0D-01, -1.4D-01, r^2= 4.9D+00 + Vector 15 Occ=2.000000D+00 E=-3.338867D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.188012 6 C s 6 0.988292 1 C s - 39 -0.883879 9 H s 35 -0.704953 7 H s - 24 -0.687996 5 H s 20 -0.473727 3 H s - 45 0.449321 10 C s 52 -0.441968 12 H s - 15 0.425506 2 C s 37 -0.420469 8 H s + 13 0.234734 2 C py 43 -0.214492 10 C py + 3 -0.194358 1 C px 47 -0.166486 10 C py + 17 0.161687 2 C py 4 -0.157826 1 C py + 35 0.156200 7 H s 37 -0.151005 8 H s + 7 -0.149080 1 C px 12 0.147804 2 C px - Vector 19 Occ=0.000000D+00 E= 1.494409D-01 - MO Center= 2.6D-01, 1.5D-01, 8.6D-03, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.412416D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.951860 4 H s 37 0.870494 8 H s - 6 -0.835177 1 C s 39 -0.756496 9 H s - 52 0.664533 12 H s 45 -0.590840 10 C s - 33 -0.491166 6 C pz 31 -0.480089 6 C px - 32 -0.465603 6 C py 47 -0.448804 10 C py + 33 0.332461 6 C pz 29 0.306017 6 C pz + 18 0.274513 2 C pz 14 0.265547 2 C pz + 32 0.178005 6 C py 28 0.166515 6 C py + 13 0.150914 2 C py 17 0.147308 2 C py + 39 0.130794 9 H s 20 0.128437 3 H s - Vector 20 Occ=0.000000D+00 E= 1.656409D-01 - MO Center= 3.1D-01, 8.4D-02, 3.7D-02, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.574261D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.970241 11 H s 35 0.924794 7 H s - 39 -0.684452 9 H s 33 -0.655839 6 C pz - 37 -0.650947 8 H s 46 0.606418 10 C px - 32 0.571909 6 C py 52 -0.480829 12 H s - 7 0.410089 1 C px 24 0.350930 5 H s + 33 -0.556019 6 C pz 18 0.522671 2 C pz + 14 0.322224 2 C pz 17 0.308850 2 C py + 20 0.309541 3 H s 32 -0.305934 6 C py + 39 0.301986 9 H s 29 -0.294747 6 C pz + 22 -0.221644 4 H s 50 -0.206083 11 H s - Vector 21 Occ=0.000000D+00 E= 1.711913D-01 - MO Center= -4.0D-01, -9.0D-02, 9.0D-02, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.196182D-01 + MO Center= -2.1D-01, 5.1D-02, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.995668 5 H s 52 0.910125 12 H s - 22 -0.851462 4 H s 30 0.675571 6 C s - 39 -0.655463 9 H s 7 -0.648362 1 C px - 46 -0.538302 10 C px 8 0.532955 1 C py - 45 -0.503071 10 C s 9 -0.419964 1 C pz + 6 1.254547 1 C s 45 1.222536 10 C s + 52 -0.682658 12 H s 24 -0.663745 5 H s + 22 -0.659029 4 H s 30 0.648321 6 C s + 50 -0.639702 11 H s 20 -0.627203 3 H s + 39 -0.615962 9 H s 37 -0.544981 8 H s - Vector 22 Occ=0.000000D+00 E= 1.792163D-01 - MO Center= -5.8D-01, -5.8D-01, -7.4D-02, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.580844D-01 + MO Center= -1.1D-01, 2.3D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.845921 1 C s 20 -1.108738 3 H s - 24 -0.951968 5 H s 30 -0.942354 6 C s - 45 -0.653071 10 C s 37 0.534341 8 H s - 52 0.514024 12 H s 35 0.507892 7 H s - 22 -0.468009 4 H s 50 0.462811 11 H s + 52 -0.861886 12 H s 46 0.806182 10 C px + 24 -0.733245 5 H s 50 0.703713 11 H s + 22 0.675785 4 H s 39 0.629060 9 H s + 37 -0.578456 8 H s 20 0.529870 3 H s + 8 -0.489200 1 C py 7 0.447622 1 C px - Vector 23 Occ=0.000000D+00 E= 2.003446D-01 - MO Center= 9.1D-01, 2.6D-01, 1.7D-01, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.672502D-01 + MO Center= 4.8D-01, -5.7D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.452591 6 C s 45 -1.263251 10 C s - 37 -1.083611 8 H s 35 -0.909663 7 H s - 50 0.908810 11 H s 52 0.723323 12 H s - 33 0.664882 6 C pz 15 -0.452174 2 C s - 17 0.399158 2 C py 39 0.390586 9 H s + 35 1.048869 7 H s 37 -0.864206 8 H s + 32 0.677039 6 C py 24 0.629907 5 H s + 8 0.559616 1 C py 6 0.517168 1 C s + 45 -0.510039 10 C s 22 -0.437264 4 H s + 50 0.414757 11 H s 52 -0.399513 12 H s - Vector 24 Occ=0.000000D+00 E= 2.092813D-01 - MO Center= -1.1D+00, -4.6D-01, -1.8D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.836223D-01 + MO Center= -6.3D-01, 4.6D-02, -3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.322025 3 H s 9 1.177456 1 C pz - 22 -0.929782 4 H s 45 -0.813013 10 C s - 24 -0.648242 5 H s 39 -0.515912 9 H s - 50 0.479715 11 H s 15 0.466996 2 C s - 18 -0.408098 2 C pz 35 0.382404 7 H s + 6 1.714146 1 C s 45 -1.565671 10 C s + 24 -0.879920 5 H s 20 -0.828971 3 H s + 39 0.799090 9 H s 52 0.723169 12 H s + 50 0.711267 11 H s 22 -0.699302 4 H s + 7 -0.280222 1 C px 37 0.277330 8 H s - Vector 25 Occ=0.000000D+00 E= 2.351266D-01 - MO Center= -7.4D-02, 4.8D-02, 2.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.899026D-01 + MO Center= 4.6D-01, -2.4D-01, -5.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -0.982454 11 H s 32 0.964962 6 C py - 35 0.923277 7 H s 24 -0.879676 5 H s - 22 0.832627 4 H s 8 -0.743437 1 C py - 37 -0.724552 8 H s 46 -0.694028 10 C px - 52 0.609949 12 H s 30 0.562150 6 C s + 30 1.359697 6 C s 37 -0.862362 8 H s + 35 -0.814434 7 H s 39 0.808927 9 H s + 45 -0.801502 10 C s 52 0.571348 12 H s + 20 0.566551 3 H s 22 -0.543717 4 H s + 24 0.515417 5 H s 6 -0.475458 1 C s - Vector 26 Occ=0.000000D+00 E= 2.569314D-01 - MO Center= -2.1D-01, -3.4D-01, 8.7D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.004061D-01 + MO Center= -3.1D-01, -3.0D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.788194 2 C s 6 -1.192225 1 C s - 31 1.104314 6 C px 7 -0.930088 1 C px - 30 -0.919861 6 C s 8 -0.718626 1 C py - 45 -0.695267 10 C s 17 -0.679644 2 C py - 37 -0.514695 8 H s 47 0.415884 10 C py + 30 1.188936 6 C s 20 -0.898074 3 H s + 22 0.879642 4 H s 9 -0.864247 1 C pz + 35 -0.751301 7 H s 50 0.615286 11 H s + 37 -0.593670 8 H s 45 -0.548840 10 C s + 48 -0.510087 10 C pz 24 0.465131 5 H s - Vector 27 Occ=0.000000D+00 E= 3.383333D-01 - MO Center= 1.9D-01, 3.0D-01, 4.3D-03, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.055392D-01 + MO Center= -6.9D-01, 5.2D-01, -5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.220023 2 C px 46 -1.442431 10 C px - 30 -1.247432 6 C s 52 1.193279 12 H s - 31 1.055912 6 C px 50 -1.033477 11 H s - 6 0.997915 1 C s 8 0.909816 1 C py - 32 -0.900704 6 C py 7 0.787696 1 C px + 50 -1.100818 11 H s 39 1.073709 9 H s + 20 -0.900417 3 H s 48 0.843671 10 C pz + 22 0.810988 4 H s 9 -0.698697 1 C pz + 47 0.596789 10 C py 8 -0.361183 1 C py + 30 -0.282446 6 C s 52 -0.256498 12 H s - Vector 28 Occ=0.000000D+00 E= 4.049016D-01 - MO Center= 4.2D-02, 1.1D+00, 1.1D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.350431D-01 + MO Center= 2.4D-01, -6.9D-02, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.989327 2 C py 45 -2.924834 10 C s - 47 2.649936 10 C py 15 2.285949 2 C s - 7 0.848735 1 C px 31 -0.737789 6 C px - 6 0.556941 1 C s 37 0.553729 8 H s - 48 -0.526839 10 C pz 22 0.434981 4 H s + 52 -1.069173 12 H s 24 1.015135 5 H s + 46 0.854524 10 C px 37 0.744978 8 H s + 35 -0.728423 7 H s 8 0.658534 1 C py + 22 -0.618760 4 H s 50 0.548608 11 H s + 32 -0.470640 6 C py 7 -0.452598 1 C px - Vector 29 Occ=0.000000D+00 E= 6.491717D-01 - MO Center= -6.0D-02, -5.7D-01, 4.4D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.509537D-01 + MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.694537 6 C px 8 0.581629 1 C py - 27 -0.445781 6 C px 7 -0.428691 1 C px - 3 0.420499 1 C px 21 -0.350790 4 H s - 43 0.343690 10 C py 36 -0.333933 8 H s - 15 0.330986 2 C s 4 -0.306836 1 C py + 15 2.853034 2 C s 6 -1.132692 1 C s + 45 -1.045592 10 C s 7 -0.971010 1 C px + 47 0.923494 10 C py 30 -0.713834 6 C s + 16 -0.600734 2 C px 8 -0.545085 1 C py + 48 -0.465802 10 C pz 18 -0.354334 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.452766D-01 + MO Center= 2.8D-01, -1.7D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.794730 2 C py 7 1.290480 1 C px + 16 1.288630 2 C px 32 -1.168021 6 C py + 37 1.132589 8 H s 45 -1.134600 10 C s + 47 1.121545 10 C py 6 1.114051 1 C s + 35 -1.085778 7 H s 18 -0.790059 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.336729D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.883236 6 C s 16 -2.592300 2 C px + 31 -2.405249 6 C px 15 -2.322094 2 C s + 17 1.219065 2 C py 32 1.190720 6 C py + 18 -1.180083 2 C pz 33 -1.039541 6 C pz + 8 -0.853783 1 C py 46 0.812561 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.497108D-01 + MO Center= -3.8D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.597068 10 C px 8 0.560494 1 C py + 42 0.458278 10 C px 4 -0.442479 1 C py + 9 -0.377564 1 C pz 23 0.370447 5 H s + 51 0.353208 12 H s 27 -0.314806 6 C px + 47 -0.298806 10 C py 5 0.274095 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.907254D-01 + MO Center= -2.7D-01, -4.5D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.038792 1 C px 3 -0.674232 1 C px + 32 -0.606252 6 C py 16 0.533037 2 C px + 46 -0.455037 10 C px 31 -0.410752 6 C px + 47 0.396961 10 C py 48 -0.369623 10 C pz + 6 0.315755 1 C s 34 -0.303503 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.010027D-01 + MO Center= 3.5D-01, -8.2D-02, 3.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.762420 10 C py 29 -0.585776 6 C pz + 9 0.563676 1 C pz 33 0.505157 6 C pz + 43 -0.432308 10 C py 16 -0.402136 2 C px + 14 -0.393639 2 C pz 17 0.338372 2 C py + 15 0.276133 2 C s 49 -0.273864 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.134917D-01 + MO Center= 1.4D-01, 2.0D-01, -3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.719938 10 C py 16 0.707333 2 C px + 48 0.681158 10 C pz 15 -0.643727 2 C s + 8 0.607761 1 C py 7 0.514242 1 C px + 43 0.496135 10 C py 44 -0.466849 10 C pz + 18 0.437652 2 C pz 30 -0.431148 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.679129D-01 + MO Center= -3.7D-01, 1.2D-01, -8.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.898140 10 C pz 9 0.836481 1 C pz + 8 0.566723 1 C py 44 0.549616 10 C pz + 47 -0.513480 10 C py 5 -0.495338 1 C pz + 19 0.346053 3 H s 38 -0.344353 9 H s + 4 -0.338086 1 C py 21 -0.303930 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.121585D-01 + MO Center= 6.8D-01, -3.4D-01, 3.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.789470 6 C pz 29 -0.696136 6 C pz + 32 0.501124 6 C py 28 -0.446021 6 C py + 17 -0.422430 2 C py 16 0.365818 2 C px + 14 0.346620 2 C pz 48 -0.343801 10 C pz + 30 -0.290567 6 C s 18 -0.285016 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.412311D-01 + MO Center= 1.8D-01, -1.7D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.978671 2 C py 47 0.752210 10 C py + 13 -0.647343 2 C py 16 0.638619 2 C px + 7 0.576802 1 C px 48 -0.509589 10 C pz + 8 0.483656 1 C py 34 0.454187 7 H s + 23 0.365140 5 H s 51 -0.357825 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.505657D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.662807 8 H s 7 -0.596323 1 C px + 31 -0.597447 6 C px 12 0.532857 2 C px + 30 -0.511131 6 C s 34 0.511149 7 H s + 27 0.454180 6 C px 46 -0.362151 10 C px + 16 -0.339240 2 C px 17 -0.327828 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.918800D-01 + MO Center= -6.8D-02, -7.5D-02, 7.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.485754 2 C pz 16 1.320662 2 C px + 30 -1.147039 6 C s 9 -1.055761 1 C pz + 46 -0.803581 10 C px 45 0.722977 10 C s + 6 0.685113 1 C s 48 -0.624554 10 C pz + 14 -0.557914 2 C pz 24 0.493607 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.350339D-01 + MO Center= -1.6D-01, -9.1D-03, -9.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.178670 2 C px 8 1.149970 1 C py + 17 -1.023302 2 C py 48 0.955816 10 C pz + 46 -0.881499 10 C px 30 -0.847704 6 C s + 9 0.756975 1 C pz 22 -0.706730 4 H s + 50 -0.707502 11 H s 47 0.699057 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.735296D-01 + MO Center= -5.8D-01, 1.3D-01, -3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.965033 2 C px 30 -0.796068 6 C s + 18 0.592576 2 C pz 19 0.505623 3 H s + 38 0.497449 9 H s 8 0.483774 1 C py + 21 0.480667 4 H s 46 -0.476382 10 C px + 17 -0.469621 2 C py 49 0.471628 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.944266D-01 + MO Center= 1.4D-01, -6.9D-02, -1.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.340996 10 C px 17 -1.043472 2 C py + 8 0.857553 1 C py 16 -0.822344 2 C px + 52 -0.819984 12 H s 9 -0.772412 1 C pz + 24 0.758882 5 H s 6 -0.733547 1 C s + 37 -0.701342 8 H s 35 0.696295 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042297D+00 + MO Center= -5.8D-01, 1.0D-01, -3.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.763828 3 H s 18 0.693619 2 C pz + 39 0.609606 9 H s 19 -0.599573 3 H s + 50 -0.593303 11 H s 38 -0.542149 9 H s + 49 0.510220 11 H s 21 0.503557 4 H s + 22 -0.476446 4 H s 37 -0.441078 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.053934D+00 + MO Center= 7.3D-01, -4.8D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.411075 6 C py 35 1.263515 7 H s + 37 -1.217808 8 H s 31 0.854064 6 C px + 46 -0.776392 10 C px 22 0.701858 4 H s + 28 -0.702444 6 C py 8 -0.583123 1 C py + 33 -0.551838 6 C pz 52 0.543130 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079241D+00 + MO Center= -7.8D-01, 3.0D-01, -7.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.069539 9 H s 20 1.000958 3 H s + 50 0.847406 11 H s 22 -0.803369 4 H s + 38 0.684890 9 H s 19 -0.605532 3 H s + 9 0.551048 1 C pz 48 -0.522651 10 C pz + 49 -0.494303 11 H s 21 0.461727 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088771D+00 + MO Center= -2.7D-01, -2.7D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.842610 5 H s 24 -0.652915 5 H s + 51 -0.648439 12 H s 32 -0.617595 6 C py + 31 -0.502185 6 C px 46 0.478564 10 C px + 17 -0.466848 2 C py 7 -0.413458 1 C px + 16 -0.413870 2 C px 52 0.414732 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.112725D+00 + MO Center= 3.9D-01, -5.7D-02, 9.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.916093 5 H s 52 0.907852 12 H s + 51 -0.811229 12 H s 23 -0.674789 5 H s + 31 0.637052 6 C px 37 -0.638903 8 H s + 35 -0.622494 7 H s 30 0.435591 6 C s + 6 -0.418596 1 C s 27 -0.404854 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147731D+00 + MO Center= -5.9D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884702 12 H s 47 0.859676 10 C py + 8 0.749997 1 C py 24 0.727258 5 H s + 46 0.607129 10 C px 50 -0.558435 11 H s + 6 -0.550689 1 C s 45 0.547071 10 C s + 49 0.512514 11 H s 21 -0.485020 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.166356D+00 + MO Center= 1.7D-01, -2.1D-01, 2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.724362 2 C px 30 -1.654932 6 C s + 31 1.403197 6 C px 17 -1.376556 2 C py + 18 1.268717 2 C pz 35 -0.724071 7 H s + 45 0.723035 10 C s 15 0.700800 2 C s + 37 -0.697338 8 H s 32 -0.671308 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425829D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.303928 6 C s 26 -1.253895 6 C s + 11 -0.928207 2 C s 15 0.895002 2 C s + 16 -0.819592 2 C px 37 -0.622560 8 H s + 35 -0.595286 7 H s 2 -0.540738 1 C s + 41 -0.541657 10 C s 45 0.543364 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511976D+00 + MO Center= 6.4D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.081857 2 C py 32 -2.237311 6 C py + 16 2.210236 2 C px 45 -1.502498 10 C s + 31 -1.403458 6 C px 18 -1.332154 2 C pz + 6 1.313733 1 C s 33 1.001491 6 C pz + 7 0.836395 1 C px 35 -0.793358 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.745940D+00 + MO Center= 4.5D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.695173 6 C s 6 -2.048171 1 C s + 45 -1.808490 10 C s 16 -1.792418 2 C px + 15 -1.752236 2 C s 26 -1.301186 6 C s + 41 0.967570 10 C s 2 0.940535 1 C s + 31 -0.869780 6 C px 11 0.704789 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909047D+00 + MO Center= 6.9D-02, -5.1D-02, 3.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.977374 2 C s 45 -2.812282 10 C s + 6 -2.515808 1 C s 30 -2.222789 6 C s + 11 -1.634202 2 C s 41 0.996522 10 C s + 2 0.887498 1 C s 7 -0.585870 1 C px + 31 0.583643 6 C px 26 0.490596 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036230D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.143968 1 C s 45 -3.921185 10 C s + 17 2.170063 2 C py 16 1.612682 2 C px + 2 -1.530849 1 C s 41 1.459027 10 C s + 18 -0.924633 2 C pz 32 -0.842207 6 C py + 7 0.763415 1 C px 47 0.719689 10 C py center of mass -------------- - x = -0.03426175 y = 0.09626428 z = 0.12610653 + x = 0.16368848 y = -0.23491404 z = 0.10499112 moments of inertia (a.u.) ------------------ - 196.226938342122 -11.431497027504 14.007016446099 - -11.431497027504 210.038156009875 8.585805781414 - 14.007016446099 8.585805781414 379.444283054317 + 213.086619138456 -22.506486826394 -22.887132041375 + -22.506486826394 250.716011024741 77.380087519055 + -22.887132041375 77.380087519055 341.639471685444 Multipole analysis of the density --------------------------------- @@ -127601,19 +218595,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.080406 0.618150 0.618150 -1.316706 - 1 0 1 0 -0.210208 -1.070121 -1.070121 1.930034 - 1 0 0 1 -0.100754 -1.745679 -1.745679 3.390604 + 1 1 0 0 -0.156652 -2.132435 -2.132435 4.108217 + 1 0 1 0 0.049855 3.540570 3.540570 -7.031285 + 1 0 0 1 -0.124842 -1.339159 -1.339159 2.553476 - 2 2 0 0 -18.974162 -73.691617 -73.691617 128.409071 - 2 1 1 0 0.332473 -3.741368 -3.741368 7.815209 - 2 1 0 1 0.179269 4.453060 4.453060 -8.726850 - 2 0 2 0 -19.717398 -68.513768 -68.513768 117.310139 - 2 0 1 1 -0.684103 2.566789 2.566789 -5.817681 - 2 0 0 2 -20.978835 -16.811219 -16.811219 12.643603 + 2 2 0 0 -19.091474 -71.361893 -71.361893 123.632313 + 2 1 1 0 0.281584 -6.922108 -6.922108 14.125800 + 2 1 0 1 0.111767 -6.954682 -6.954682 14.021132 + 2 0 2 0 -19.384225 -60.638989 -60.638989 101.893753 + 2 0 1 1 -0.728923 24.310001 24.310001 -49.348924 + 2 0 0 2 -20.468578 -31.519364 -31.519364 42.570150 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -127634,28 +218689,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.443457 -1.285513 0.314387 0.002279 -0.004516 -0.005186 - 2 C -0.049532 0.300703 0.397761 0.007758 -0.009979 -0.013746 - 3 H -2.897919 -1.934479 -1.621159 -0.004825 -0.004291 -0.003293 - 4 H -4.003334 -0.130301 0.985275 0.007784 0.001532 -0.001654 - 5 H -2.264478 -2.997012 1.472048 0.000885 -0.003354 -0.002358 - 6 C 2.306796 -1.213921 -0.053944 0.006872 -0.008837 0.013463 - 7 H 2.352084 -3.061877 0.934894 0.004020 -0.004888 0.021880 - 8 H 4.074425 -0.200510 0.301892 0.003859 -0.001930 0.000361 - 9 H 1.642139 -0.815834 -2.055649 -0.043756 0.050989 0.005520 - 10 C 0.086448 2.778550 -0.044615 0.004659 -0.003857 -0.016969 - 11 H -1.563381 3.959694 0.029833 0.004479 -0.006811 0.004955 - 12 H 1.942233 3.631440 -0.338062 0.005986 -0.004059 -0.002973 + 1 C -2.256858 -1.552329 0.369899 -0.000153 0.000524 -0.000216 + 2 C 0.311187 -0.291317 0.255459 -0.000564 0.000609 0.001070 + 3 H -2.864605 -2.059638 -1.550778 0.000387 0.000367 -0.000272 + 4 H -3.690098 -0.263544 1.137154 -0.000748 0.000018 -0.000896 + 5 H -2.212038 -3.268713 1.517372 0.000185 0.000551 -0.000544 + 6 C 2.418076 -1.317047 1.180655 -0.000255 0.000146 -0.000757 + 7 H 2.431926 -3.119022 2.156485 0.000659 0.000355 -0.000826 + 8 H 4.226556 -0.379881 0.935188 -0.000737 0.000517 -0.001740 + 9 H -0.013203 1.650557 -3.227306 0.001468 -0.004503 0.002306 + 10 C 0.373622 2.138764 -1.249557 -0.000210 0.000029 0.001201 + 11 H -1.068127 3.482917 -0.605142 0.000483 0.001030 0.000586 + 12 H 2.221646 3.057608 -1.148240 -0.000515 0.000357 0.000088 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.32323406036937 + neb: final energy -156.37226960138082 neb: running bead 5 NWChem DFT Module @@ -127665,6 +218720,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -127681,9 +218746,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -127712,7 +218777,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -127724,316 +218789,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 906.4 - Time prior to 1st pass: 906.4 + Time after variat. SCF: 143.0 + Time prior to 1st pass: 143.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 143016 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.945D+05 #integrals = 8.821D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 915138 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2318164217 -2.77D+02 1.43D-04 2.10D-05 907.2 - d= 0,ls=0.0,diis 2 -156.2318213958 -4.97D-06 3.63D-05 1.05D-06 907.5 - d= 0,ls=0.0,diis 3 -156.2318213537 4.21D-08 1.96D-05 1.63D-06 907.8 - d= 0,ls=0.0,diis 4 -156.2318215563 -2.03D-07 5.75D-06 5.63D-08 908.2 - d= 0,ls=0.0,diis 5 -156.2318215623 -5.97D-09 2.46D-06 1.35D-08 908.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2318215643 -1.99D-09 5.14D-07 6.11D-10 908.8 - d= 0,ls=0.0,diis 7 -156.2318215644 -8.98D-11 1.79D-07 2.20D-11 909.1 + d= 0,ls=0.0,diis 1 -156.3726581875 -2.76D+02 4.38D-05 4.69D-06 143.0 + d= 0,ls=0.0,diis 2 -156.3726591487 -9.61D-07 1.41D-05 1.75D-07 143.1 + d= 0,ls=0.0,diis 3 -156.3726591266 2.22D-08 8.96D-06 3.75D-07 143.1 - Total DFT energy = -156.231821564403 - One electron energy = -446.332357115975 - Coulomb energy = 194.320532455226 - Exchange-Corr. energy = -24.529903006595 - Nuclear repulsion energy = 120.309906102941 + Total DFT energy = -156.372659126564 + One electron energy = -444.653416950162 + Coulomb energy = 193.593190811708 + Exchange-Corr. energy = -24.590034341423 + Nuclear repulsion energy = 119.277601353312 - Numeric. integr. density = 31.999984519374 + Numeric. integr. density = 31.999995226891 - Total iterative time = 2.7s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009033D+01 - MO Center= 4.7D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012999D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985554 10 C s + 10 0.985526 2 C s 11 0.109971 2 C s + 15 -0.094848 2 C s 30 0.032907 6 C s - Vector 5 Occ=2.000000D+00 E=-8.429844D-01 - MO Center= 1.2D-01, 5.7D-02, -3.4D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011319D+01 + MO Center= -1.1D+00, -6.5D-01, 1.2D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.450021 2 C s 30 0.187704 6 C s - 10 -0.173430 2 C s 6 0.167598 1 C s - 11 0.163740 2 C s + 1 0.942319 1 C s 40 -0.291504 10 C s + 2 0.108222 1 C s 6 -0.092755 1 C s + 41 -0.035443 10 C s 45 0.035537 10 C s - Vector 6 Occ=2.000000D+00 E=-7.035906D-01 - MO Center= -8.0D-01, -4.6D-01, 1.1D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011228D+01 + MO Center= 7.4D-02, 9.6D-01, -6.0D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574654 1 C s 30 -0.203389 6 C s - 1 -0.188569 1 C s 2 0.178704 1 C s + 40 0.941950 10 C s 1 0.290368 1 C s + 41 0.106778 10 C s 45 -0.087403 10 C s + 2 0.030969 1 C s - Vector 7 Occ=2.000000D+00 E=-6.661582D-01 - MO Center= 4.3D-01, 4.1D-01, 5.5D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010157D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.412959 10 C s 30 0.404270 6 C s - 13 -0.200818 2 C py 41 -0.161807 10 C s - 40 0.157990 10 C s + 25 0.985096 6 C s 26 0.106433 6 C s + 30 -0.080866 6 C s 15 0.025134 2 C s - Vector 8 Occ=2.000000D+00 E=-5.306727D-01 - MO Center= 4.7D-01, 1.2D-01, 8.0D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030699D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.460857 2 C s 30 -0.326832 6 C s - 45 -0.301857 10 C s 6 -0.164138 1 C s - 27 -0.160142 6 C px + 15 0.333422 2 C s 6 0.239993 1 C s + 45 0.239424 10 C s 30 0.198112 6 C s + 11 0.171507 2 C s 10 -0.161979 2 C s + 26 0.113133 6 C s 25 -0.102462 6 C s + 40 -0.100338 10 C s 1 -0.099421 1 C s - Vector 9 Occ=2.000000D+00 E=-4.762073D-01 - MO Center= -1.3D-01, -1.5D-01, 3.2D-03, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.900974D-01 + MO Center= -5.2D-01, 1.9D-02, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.178382 2 C px 42 0.170713 10 C px - 15 -0.166085 2 C s 28 0.154207 6 C py - 3 -0.152199 1 C px + 6 0.487843 1 C s 45 -0.432809 10 C s + 1 -0.159931 1 C s 2 0.151294 1 C s + 40 0.141638 10 C s 41 -0.133539 10 C s + 13 -0.101709 2 C py 23 0.097087 5 H s + 12 -0.092512 2 C px 19 0.090735 3 H s - Vector 10 Occ=2.000000D+00 E=-4.494663D-01 - MO Center= -5.5D-02, 1.3D-01, 1.4D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787057D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.207240 2 C py 43 -0.200010 10 C py - 27 0.193057 6 C px 45 -0.184794 10 C s - 4 0.181307 1 C py 17 0.166521 2 C py - 3 -0.156620 1 C px + 30 0.415810 6 C s 45 -0.334247 10 C s + 6 -0.245363 1 C s 26 0.172425 6 C s + 25 -0.163563 6 C s 12 0.155141 2 C px + 40 0.109048 10 C s 41 -0.104557 10 C s + 34 0.095459 7 H s 36 0.093667 8 H s - Vector 11 Occ=2.000000D+00 E=-4.318599D-01 - MO Center= -6.2D-01, -2.2D-01, 4.1D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.206473D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.280484 1 C pz 9 0.220887 1 C pz - 19 -0.155514 3 H s 42 0.152013 10 C px + 15 0.464241 2 C s 30 -0.283027 6 C s + 6 -0.188184 1 C s 45 -0.184907 10 C s + 27 -0.178962 6 C px 3 0.140893 1 C px + 43 -0.139435 10 C py 11 0.138690 2 C s + 10 -0.134493 2 C s 34 -0.127883 7 H s - Vector 12 Occ=2.000000D+00 E=-3.840882D-01 - MO Center= -5.5D-01, 2.8D-04, 6.4D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513322D-01 + MO Center= 4.5D-01, -2.9D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.233800 10 C py 13 0.225564 2 C py - 4 -0.204346 1 C py 21 -0.175943 4 H s - 22 -0.171635 4 H s 8 -0.161744 1 C py + 28 0.223167 6 C py 3 -0.174431 1 C px + 13 0.153288 2 C py 34 -0.152180 7 H s + 32 0.143811 6 C py 36 0.134917 8 H s + 12 0.131421 2 C px 42 0.130193 10 C px + 27 0.125111 6 C px 35 -0.122149 7 H s - Vector 13 Occ=2.000000D+00 E=-3.760537D-01 - MO Center= 9.7D-02, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.438684D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.245815 10 C px 4 0.182494 1 C py - 28 -0.180029 6 C py 46 0.179375 10 C px - 51 0.151362 12 H s + 4 0.198363 1 C py 27 0.195198 6 C px + 12 -0.179362 2 C px 42 -0.177993 10 C px + 23 -0.155939 5 H s 51 -0.144392 12 H s + 8 0.142274 1 C py 46 -0.130953 10 C px + 30 0.123909 6 C s 43 -0.124310 10 C py - Vector 14 Occ=2.000000D+00 E=-3.597828D-01 - MO Center= 1.9D-01, -1.4D-01, 1.1D-01, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.301047D-01 + MO Center= -5.6D-01, 1.8D-01, -3.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.213608 1 C px 7 0.167518 1 C px - 37 0.167096 8 H s 28 0.161427 6 C py - 13 -0.157130 2 C py 12 -0.153174 2 C px - 36 0.152994 8 H s + 44 0.209486 10 C pz 5 0.207976 1 C pz + 48 0.154846 10 C pz 9 0.152635 1 C pz + 38 -0.145354 9 H s 19 -0.141080 3 H s + 14 0.133484 2 C pz 39 -0.133603 9 H s + 4 0.131445 1 C py 21 0.131749 4 H s - Vector 15 Occ=2.000000D+00 E=-3.393070D-01 - MO Center= 1.1D-01, -4.8D-02, -3.5D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.841481D-01 + MO Center= -7.2D-01, 2.2D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.237305 2 C px 39 -0.191945 9 H s - 27 -0.177168 6 C px 16 0.175849 2 C px - 14 0.173053 2 C pz 28 0.154979 6 C py - 18 0.150359 2 C pz + 5 0.244545 1 C pz 44 -0.228973 10 C pz + 9 0.195668 1 C pz 48 -0.182268 10 C pz + 38 0.173002 9 H s 19 -0.170198 3 H s + 39 0.157204 9 H s 20 -0.154659 3 H s + 43 -0.154350 10 C py 21 0.152264 4 H s - Vector 16 Occ=2.000000D+00 E=-1.759003D-01 - MO Center= 5.2D-01, 4.3D-01, -1.5D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.692991D-01 + MO Center= 1.6D-02, -9.7D-02, 7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.429190 10 C pz 33 0.391663 6 C pz - 44 -0.340581 10 C pz 29 0.292760 6 C pz - 18 -0.193281 2 C pz 30 -0.175593 6 C s - 39 -0.172575 9 H s + 42 0.242437 10 C px 4 0.200136 1 C py + 46 0.190410 10 C px 23 -0.174308 5 H s + 51 0.170585 12 H s 24 -0.165055 5 H s + 52 0.160754 12 H s 8 0.157855 1 C py + 28 -0.150376 6 C py 5 -0.125747 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.239964D-02 - MO Center= 1.9D-01, 3.8D-01, -6.4D-02, r^2= 2.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.652564D-01 + MO Center= -6.1D-02, 3.1D-02, -3.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.636858 2 C pz 48 -0.549979 10 C pz - 30 0.402881 6 C s 14 0.350305 2 C pz - 33 -0.346690 6 C pz 20 0.316707 3 H s - 44 -0.298241 10 C pz 45 0.283066 10 C s - 29 -0.200384 6 C pz 35 -0.182402 7 H s + 12 0.232100 2 C px 27 -0.206181 6 C px + 3 -0.202453 1 C px 42 -0.186846 10 C px + 46 -0.159522 10 C px 7 -0.155837 1 C px + 16 0.145670 2 C px 50 0.125719 11 H s + 22 0.114372 4 H s 31 -0.113516 6 C px - Vector 18 Occ=0.000000D+00 E= 3.448937D-02 - MO Center= 4.9D-01, -2.5D-01, -7.3D-01, r^2= 2.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.338814D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.229995 9 H s 30 -0.559811 6 C s - 18 0.443659 2 C pz 20 0.409467 3 H s - 33 0.407889 6 C pz 6 -0.320192 1 C s - 15 -0.297193 2 C s 38 0.239529 9 H s - 35 0.226415 7 H s 29 0.202348 6 C pz + 13 0.229027 2 C py 43 -0.214717 10 C py + 3 -0.199959 1 C px 47 -0.167419 10 C py + 17 0.157700 2 C py 4 -0.155473 1 C py + 12 0.154637 2 C px 7 -0.153415 1 C px + 35 0.153888 7 H s 37 -0.153397 8 H s - Vector 19 Occ=0.000000D+00 E= 1.287049D-01 - MO Center= -3.4D-01, -1.4D-01, 2.7D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.413998D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.386188 1 C s 22 -0.857035 4 H s - 24 -0.851695 5 H s 37 -0.650581 8 H s - 52 -0.652268 12 H s 45 0.596829 10 C s - 30 0.541381 6 C s 47 0.503446 10 C py - 50 -0.488139 11 H s 35 -0.478435 7 H s + 33 0.331857 6 C pz 29 0.305505 6 C pz + 18 0.271427 2 C pz 14 0.263387 2 C pz + 32 0.178108 6 C py 28 0.165952 6 C py + 13 0.155020 2 C py 17 0.151244 2 C py + 39 0.129623 9 H s 20 0.128310 3 H s - Vector 20 Occ=0.000000D+00 E= 1.610385D-01 - MO Center= 1.8D-01, -7.0D-01, 3.2D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.527725D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.099108 7 H s 32 0.826728 6 C py - 37 -0.794223 8 H s 8 0.763965 1 C py - 24 0.756720 5 H s 22 -0.684674 4 H s - 6 0.575859 1 C s 15 -0.420107 2 C s - 33 -0.364768 6 C pz 50 0.328966 11 H s + 33 -0.555627 6 C pz 18 0.519713 2 C pz + 14 0.320538 2 C pz 17 0.312116 2 C py + 32 -0.304239 6 C py 39 0.299364 9 H s + 20 0.295313 3 H s 29 -0.295636 6 C pz + 22 -0.229334 4 H s 50 -0.214621 11 H s - Vector 21 Occ=0.000000D+00 E= 1.646010D-01 - MO Center= -7.4D-01, 2.0D-01, 2.8D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.199058D-01 + MO Center= -2.1D-01, 5.1D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.931257 4 H s 24 -0.890036 5 H s - 50 0.887595 11 H s 7 0.797477 1 C px - 52 -0.752170 12 H s 46 0.701766 10 C px - 8 -0.507173 1 C py 6 0.475586 1 C s - 30 -0.388712 6 C s 16 0.357938 2 C px + 6 1.253236 1 C s 45 1.226809 10 C s + 52 -0.691548 12 H s 24 -0.668662 5 H s + 22 -0.652954 4 H s 30 0.651786 6 C s + 50 -0.639011 11 H s 20 -0.627268 3 H s + 39 -0.611072 9 H s 37 -0.544651 8 H s - Vector 22 Occ=0.000000D+00 E= 1.766570D-01 - MO Center= -2.6D-01, -2.2D-01, -1.6D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.584149D-01 + MO Center= -1.1D-01, 2.4D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.634754 1 C s 20 -1.156207 3 H s - 52 0.788241 12 H s 30 -0.776807 6 C s - 37 0.740402 8 H s 45 -0.714814 10 C s - 24 -0.648555 5 H s 22 -0.533081 4 H s - 35 0.425255 7 H s 31 -0.406661 6 C px + 52 -0.859157 12 H s 46 0.813124 10 C px + 24 -0.722811 5 H s 50 0.710800 11 H s + 22 0.674203 4 H s 39 0.636010 9 H s + 37 -0.585654 8 H s 20 0.543434 3 H s + 8 -0.488287 1 C py 7 0.450593 1 C px - Vector 23 Occ=0.000000D+00 E= 1.987628D-01 - MO Center= 7.1D-01, -1.2D-01, 1.5D-01, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.666425D-01 + MO Center= 4.6D-01, -5.7D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.716905 6 C s 37 -1.006488 8 H s - 45 -0.992968 10 C s 35 -0.960732 7 H s - 50 0.701241 11 H s 52 0.653517 12 H s - 15 -0.648741 2 C s 20 -0.608855 3 H s - 9 -0.526880 1 C pz 22 0.393983 4 H s + 35 1.049781 7 H s 37 -0.850094 8 H s + 32 0.673658 6 C py 24 0.609088 5 H s + 6 0.556684 1 C s 45 -0.554192 10 C s + 8 0.546538 1 C py 22 -0.450156 4 H s + 20 -0.423009 3 H s 50 0.397610 11 H s - Vector 24 Occ=0.000000D+00 E= 2.059935D-01 - MO Center= -9.1D-01, 1.6D-01, -1.3D-01, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.835194D-01 + MO Center= -6.0D-01, 4.1D-02, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.382274 10 C s 20 -1.180419 3 H s - 9 -1.080923 1 C pz 50 -0.861922 11 H s - 22 0.772791 4 H s 24 0.664075 5 H s - 52 -0.661911 12 H s 15 -0.466098 2 C s - 18 0.437602 2 C pz 39 0.384646 9 H s + 6 1.690134 1 C s 45 -1.563806 10 C s + 24 -0.902452 5 H s 20 -0.812936 3 H s + 39 0.794792 9 H s 52 0.739522 12 H s + 50 0.700736 11 H s 22 -0.680119 4 H s + 37 0.295649 8 H s 7 -0.285756 1 C px - Vector 25 Occ=0.000000D+00 E= 2.405772D-01 - MO Center= -3.1D-01, 3.8D-02, 1.7D-01, r^2= 4.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.904321D-01 + MO Center= 5.5D-01, -3.0D-01, 1.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.476951 2 C s 7 -0.977383 1 C px - 6 -0.945485 1 C s 50 0.922156 11 H s - 30 -0.797633 6 C s 45 -0.756701 10 C s - 31 0.739080 6 C px 46 0.685733 10 C px - 24 0.570012 5 H s 32 -0.522614 6 C py + 30 1.435292 6 C s 37 -0.886264 8 H s + 35 -0.866652 7 H s 45 -0.823078 10 C s + 39 0.764833 9 H s 52 0.593418 12 H s + 24 0.540540 5 H s 20 0.532459 3 H s + 6 -0.510040 1 C s 22 -0.506465 4 H s - Vector 26 Occ=0.000000D+00 E= 2.439274D-01 - MO Center= 2.1D-01, -1.0D-01, 2.6D-01, r^2= 5.8D+00 + Vector 23 Occ=0.000000D+00 E= 2.000505D-01 + MO Center= -4.1D-01, -2.7D-01, 1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.310922 2 C s 35 1.004920 7 H s - 37 -1.000717 8 H s 8 -0.924682 1 C py - 32 0.802919 6 C py 22 0.779307 4 H s - 6 -0.729460 1 C s 52 0.682069 12 H s - 50 -0.663525 11 H s 31 0.609362 6 C px + 30 1.108031 6 C s 20 -0.931837 3 H s + 22 0.895791 4 H s 9 -0.888358 1 C pz + 35 -0.704561 7 H s 50 0.649621 11 H s + 37 -0.547793 8 H s 48 -0.535997 10 C pz + 39 -0.491691 9 H s 45 -0.493995 10 C s - Vector 27 Occ=0.000000D+00 E= 3.439250D-01 - MO Center= 3.1D-01, 1.7D-01, 7.0D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.046968D-01 + MO Center= -7.0D-01, 5.5D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.309970 2 C px 30 -1.354248 6 C s - 46 -1.336839 10 C px 32 -1.199076 6 C py - 15 1.087364 2 C s 31 1.045158 6 C px - 52 1.017749 12 H s 50 -0.998580 11 H s - 6 0.942195 1 C s 7 0.853261 1 C px + 50 -1.110100 11 H s 39 1.068260 9 H s + 20 -0.875226 3 H s 48 0.842744 10 C pz + 22 0.834494 4 H s 9 -0.683203 1 C pz + 47 0.597484 10 C py 8 -0.387415 1 C py + 30 -0.267313 6 C s 35 0.226300 7 H s - Vector 28 Occ=0.000000D+00 E= 3.947999D-01 - MO Center= 1.4D-01, 9.2D-01, -2.5D-02, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 2.349787D-01 + MO Center= 2.6D-01, -4.9D-02, 1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.826254 2 C py 45 -2.431600 10 C s - 47 2.346386 10 C py 15 1.563741 2 C s - 31 -1.151026 6 C px 37 0.741917 8 H s - 7 0.704877 1 C px 30 0.676700 6 C s - 52 -0.492025 12 H s 48 -0.486575 10 C pz + 52 -1.086515 12 H s 24 1.004948 5 H s + 46 0.871125 10 C px 37 0.767228 8 H s + 35 -0.698553 7 H s 8 0.637119 1 C py + 22 -0.607771 4 H s 50 0.538221 11 H s + 7 -0.476862 1 C px 32 -0.471108 6 C py - Vector 29 Occ=0.000000D+00 E= 6.446328D-01 - MO Center= -1.6D-01, -4.2D-01, 2.2D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.495145D-01 + MO Center= -2.5D-01, -6.0D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.509310 1 C px 8 -0.476310 1 C py - 31 -0.449342 6 C px 3 -0.442122 1 C px - 47 0.441972 10 C py 43 -0.406682 10 C py - 27 0.387162 6 C px 21 0.365970 4 H s - 32 -0.347131 6 C py 39 0.319788 9 H s + 15 2.845599 2 C s 6 -1.137814 1 C s + 45 -1.037986 10 C s 7 -0.950000 1 C px + 47 0.909352 10 C py 30 -0.697850 6 C s + 16 -0.600309 2 C px 8 -0.564164 1 C py + 48 -0.505752 10 C pz 18 -0.342014 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.449145D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.794876 2 C py 7 1.294754 1 C px + 16 1.267884 2 C px 32 -1.152846 6 C py + 37 1.125177 8 H s 6 1.114218 1 C s + 45 -1.110416 10 C s 47 1.113126 10 C py + 35 -1.084022 7 H s 18 -0.796091 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.343904D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.867392 6 C s 16 -2.587279 2 C px + 31 -2.396525 6 C px 15 -2.322730 2 C s + 17 1.202097 2 C py 18 -1.193078 2 C pz + 32 1.188864 6 C py 33 -1.070180 6 C pz + 8 -0.852206 1 C py 46 0.810804 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.493859D-01 + MO Center= -3.7D-01, 7.4D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.605350 10 C px 8 0.561749 1 C py + 42 0.461237 10 C px 4 -0.441313 1 C py + 9 -0.377327 1 C pz 23 0.370866 5 H s + 51 0.353554 12 H s 27 -0.314804 6 C px + 47 -0.280582 10 C py 5 0.273656 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910425D-01 + MO Center= -2.0D-01, -3.7D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.003932 1 C px 3 -0.649262 1 C px + 32 -0.613540 6 C py 47 0.483656 10 C py + 16 0.470786 2 C px 46 -0.450008 10 C px + 31 -0.410211 6 C px 48 -0.374839 10 C pz + 43 -0.324416 10 C py 34 -0.310598 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.006070D-01 + MO Center= 3.1D-01, -1.5D-01, 6.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.691614 10 C py 29 -0.579059 6 C pz + 9 0.557845 1 C pz 33 0.485022 6 C pz + 16 -0.409646 2 C px 14 -0.405238 2 C pz + 43 -0.396217 10 C py 7 -0.315351 1 C px + 17 0.292900 2 C py 13 -0.274526 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.117884D-01 + MO Center= 1.1D-01, 2.0D-01, -4.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.747701 10 C py 16 -0.731179 2 C px + 48 -0.680694 10 C pz 15 0.673641 2 C s + 8 -0.608386 1 C py 7 -0.541932 1 C px + 43 -0.502989 10 C py 44 0.456941 10 C pz + 18 -0.452794 2 C pz 30 0.443232 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.677858D-01 + MO Center= -3.8D-01, 1.0D-01, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.885880 10 C pz 9 0.864589 1 C pz + 8 0.556809 1 C py 44 0.535176 10 C pz + 5 -0.506604 1 C pz 47 -0.491846 10 C py + 19 0.342605 3 H s 38 -0.343806 9 H s + 4 -0.337699 1 C py 21 -0.303673 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.115724D-01 + MO Center= 7.0D-01, -3.7D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.811338 6 C pz 29 -0.713507 6 C pz + 32 0.495319 6 C py 28 -0.440069 6 C py + 17 -0.375702 2 C py 14 0.361248 2 C pz + 18 -0.344931 2 C pz 16 0.315176 2 C px + 48 -0.291819 10 C pz 9 -0.261176 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.403686D-01 + MO Center= 1.1D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.030076 2 C py 47 0.784669 10 C py + 13 -0.645970 2 C py 7 0.635723 1 C px + 16 0.590599 2 C px 48 -0.493935 10 C pz + 8 0.466494 1 C py 34 0.434485 7 H s + 18 -0.429542 2 C pz 23 0.381138 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.503047D-01 + MO Center= 1.1D+00, -6.2D-01, 5.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.669375 8 H s 31 0.641168 6 C px + 7 0.561771 1 C px 34 -0.538728 7 H s + 12 -0.516836 2 C px 30 0.495130 6 C s + 27 -0.462240 6 C px 46 0.347607 10 C px + 16 0.326754 2 C px 33 0.312722 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.962755D-01 + MO Center= -7.1D-02, -8.3D-03, 3.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.448871 2 C px 18 1.415930 2 C pz + 30 -1.234287 6 C s 9 -1.028957 1 C pz + 46 -0.872595 10 C px 6 0.728461 1 C s + 45 0.718702 10 C s 48 -0.679431 10 C pz + 24 0.530206 5 H s 52 0.519802 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.343062D-01 + MO Center= -1.4D-01, -7.3D-03, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.102569 1 C py 16 1.102408 2 C px + 17 -0.988613 2 C py 48 0.985593 10 C pz + 46 -0.845502 10 C px 9 0.816963 1 C pz + 30 -0.763832 6 C s 47 0.707293 10 C py + 50 -0.696506 11 H s 18 -0.690830 2 C pz + + Vector 39 Occ=0.000000D+00 E= 9.728704D-01 + MO Center= -5.6D-01, 1.6D-01, -3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.966803 2 C px 30 -0.784969 6 C s + 18 0.556523 2 C pz 38 0.499474 9 H s + 19 0.496533 3 H s 46 -0.486820 10 C px + 21 0.481850 4 H s 49 0.479637 11 H s + 8 0.472047 1 C py 17 -0.462725 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942787D-01 + MO Center= 1.3D-01, -1.1D-01, 1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.315946 10 C px 17 -1.048612 2 C py + 8 0.892612 1 C py 52 -0.791466 12 H s + 16 -0.784715 2 C px 24 0.771344 5 H s + 9 -0.760328 1 C pz 6 -0.715784 1 C s + 35 0.706222 7 H s 37 -0.701415 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042336D+00 + MO Center= -6.1D-01, 1.7D-01, -3.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.732375 3 H s 18 0.692860 2 C pz + 39 0.642256 9 H s 50 -0.617581 11 H s + 19 -0.584838 3 H s 38 -0.569357 9 H s + 49 0.525077 11 H s 21 0.512338 4 H s + 22 -0.501787 4 H s 33 -0.410045 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053252D+00 + MO Center= 7.9D-01, -5.0D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.429703 6 C py 35 1.284801 7 H s + 37 -1.233390 8 H s 31 0.865568 6 C px + 46 -0.769488 10 C px 28 -0.713304 6 C py + 22 0.648135 4 H s 8 -0.580354 1 C py + 33 -0.572395 6 C pz 52 0.526074 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077897D+00 + MO Center= -8.8D-01, 2.8D-01, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.035116 9 H s 20 1.021848 3 H s + 50 0.869116 11 H s 22 -0.847359 4 H s + 38 0.655209 9 H s 19 -0.625054 3 H s + 9 0.570397 1 C pz 48 -0.533362 10 C pz + 49 -0.504641 11 H s 21 0.494383 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088247D+00 + MO Center= -2.1D-01, -2.3D-01, 1.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.834772 5 H s 51 -0.680074 12 H s + 24 -0.650842 5 H s 32 -0.617453 6 C py + 31 -0.492371 6 C px 17 -0.474412 2 C py + 52 0.465807 12 H s 46 0.459806 10 C px + 7 -0.417711 1 C px 16 -0.412154 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111351D+00 + MO Center= 4.1D-01, -6.8D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936193 12 H s 24 0.904563 5 H s + 51 -0.809918 12 H s 23 -0.683886 5 H s + 31 0.673126 6 C px 37 -0.662473 8 H s + 35 -0.613409 7 H s 27 -0.416096 6 C px + 30 0.401958 6 C s 6 -0.389345 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147120D+00 + MO Center= -6.6D-01, 3.6D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.865706 12 H s 47 0.810070 10 C py + 8 0.788528 1 C py 24 0.741603 5 H s + 46 0.618578 10 C px 45 0.583577 10 C s + 6 -0.537233 1 C s 50 -0.538777 11 H s + 21 -0.506338 4 H s 49 0.507471 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167390D+00 + MO Center= 2.0D-01, -1.9D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.735759 2 C px 30 -1.660689 6 C s + 31 1.388086 6 C px 17 -1.364007 2 C py + 18 1.291199 2 C pz 15 0.714985 2 C s + 35 -0.711431 7 H s 37 -0.704381 8 H s + 45 0.692253 10 C s 6 0.685190 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.424747D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296455 6 C s 26 -1.251127 6 C s + 11 -0.929752 2 C s 15 0.900627 2 C s + 16 -0.812799 2 C px 37 -0.620417 8 H s + 35 -0.594787 7 H s 41 -0.543511 10 C s + 2 -0.538896 1 C s 45 0.536148 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510085D+00 + MO Center= 6.4D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.079974 2 C py 32 -2.219650 6 C py + 16 2.194373 2 C px 45 -1.460099 10 C s + 31 -1.397339 6 C px 18 -1.335235 2 C pz + 6 1.323578 1 C s 33 0.989334 6 C pz + 7 0.844918 1 C px 35 -0.778510 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743256D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.709222 6 C s 6 -1.997453 1 C s + 45 -1.833292 10 C s 15 -1.773864 2 C s + 16 -1.764257 2 C px 26 -1.305747 6 C s + 41 0.966145 10 C s 2 0.929675 1 C s + 31 -0.885917 6 C px 11 0.711554 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910136D+00 + MO Center= 5.1D-02, -6.5D-02, 2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.942025 2 C s 45 -2.771266 10 C s + 6 -2.581047 1 C s 30 -2.187927 6 C s + 11 -1.627930 2 C s 41 0.983240 10 C s + 2 0.915874 1 C s 7 -0.594472 1 C px + 31 0.569253 6 C px 52 0.493564 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034127D+00 + MO Center= -5.5D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.112635 1 C s 45 -3.939541 10 C s + 17 2.171425 2 C py 16 1.602416 2 C px + 2 -1.522329 1 C s 41 1.463904 10 C s + 18 -0.941662 2 C pz 32 -0.856387 6 C py + 7 0.757041 1 C px 47 0.705628 10 C py center of mass -------------- - x = -0.01441259 y = 0.07192439 z = 0.10844844 + x = 0.16185754 y = -0.23400051 z = 0.09586189 moments of inertia (a.u.) ------------------ - 196.058323774030 -10.533982424648 7.384302479596 - -10.533982424648 212.398706381809 18.882339546556 - 7.384302479596 18.882339546556 381.386248630753 + 214.546071201891 -22.252657362404 -23.169937257146 + -22.252657362404 251.425924169860 78.363821781539 + -23.169937257146 78.363821781539 342.001102185327 Multipole analysis of the density --------------------------------- @@ -128042,19 +219362,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.257085 0.370280 0.370280 -0.997645 - 1 0 1 0 -0.238498 -0.900791 -0.900791 1.563084 - 1 0 0 1 -0.055397 -1.523627 -1.523627 2.991857 + 1 1 0 0 -0.156624 -2.098758 -2.098758 4.040892 + 1 0 1 0 0.054685 3.512879 3.512879 -6.971073 + 1 0 0 1 -0.121138 -1.201803 -1.201803 2.282469 - 2 2 0 0 -19.268365 -74.162365 -74.162365 129.056365 - 2 1 1 0 0.740851 -3.587805 -3.587805 7.916461 - 2 1 0 1 0.174314 2.422262 2.422262 -4.670210 - 2 0 2 0 -20.398691 -68.572923 -68.572923 116.747154 - 2 0 1 1 -0.701376 5.657499 5.657499 -12.016374 - 2 0 0 2 -21.131785 -16.906681 -16.906681 12.681577 + 2 2 0 0 -19.089788 -71.301713 -71.301713 123.513638 + 2 1 1 0 0.259249 -6.847637 -6.847637 13.954522 + 2 1 0 1 0.138245 -7.024323 -7.024323 14.186890 + 2 0 2 0 -19.374716 -60.826492 -60.826492 102.278268 + 2 0 1 1 -0.778269 24.588263 24.588263 -49.954794 + 2 0 0 2 -20.448746 -31.780525 -31.780525 43.112304 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -128075,28 +219456,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.440214 -1.297207 0.305850 0.001688 -0.003753 -0.003189 - 2 C 0.018254 0.218627 0.291952 0.012881 -0.021444 -0.004938 - 3 H -2.982105 -1.910812 -1.607418 -0.003429 -0.002049 -0.002628 - 4 H -3.942727 -0.096477 1.038451 0.004191 0.000778 -0.001671 - 5 H -2.269669 -3.000769 1.468984 -0.000290 -0.002306 -0.001761 - 6 C 2.365493 -1.267036 0.124767 0.003387 -0.005654 0.026429 - 7 H 2.394191 -3.132566 1.049015 0.003916 -0.003932 0.020141 - 8 H 4.113173 -0.200708 0.292339 0.001523 -0.000536 -0.002005 - 9 H 1.124178 -0.124406 -2.035228 -0.042178 0.057204 -0.011240 - 10 C 0.089633 2.758337 -0.207768 0.006988 -0.007905 -0.026904 - 11 H -1.568173 3.892728 0.025120 0.007052 -0.006511 0.007628 - 12 H 1.934485 3.659765 -0.328209 0.004270 -0.003891 0.000138 + 1 C -2.255984 -1.553778 0.367827 -0.000172 0.000374 0.000312 + 2 C 0.313411 -0.296793 0.234324 -0.000481 0.000267 0.001275 + 3 H -2.875151 -2.040709 -1.552817 0.001113 0.000793 -0.000043 + 4 H -3.678522 -0.264960 1.156307 -0.000857 0.000059 -0.000690 + 5 H -2.211539 -3.279360 1.503439 -0.000189 0.000163 -0.000251 + 6 C 2.415896 -1.316125 1.183140 -0.000271 -0.000009 0.000508 + 7 H 2.435329 -3.121064 2.159175 0.001546 -0.000729 -0.000667 + 8 H 4.228131 -0.383572 0.948271 -0.000636 0.000135 -0.001287 + 9 H -0.065445 1.722290 -3.254657 0.000486 -0.001493 0.000890 + 10 C 0.366858 2.143178 -1.268928 -0.000233 -0.000242 0.000607 + 11 H -1.056409 3.492069 -0.594175 0.000202 0.000746 -0.000813 + 12 H 2.223409 3.045341 -1.181256 -0.000508 -0.000065 0.000158 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.23182156440268 + neb: final energy -156.37265912656449 neb: running bead 6 NWChem DFT Module @@ -128106,6 +219487,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -128122,9 +219513,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -128153,7 +219544,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -128165,313 +219556,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 909.9 - Time prior to 1st pass: 909.9 + Time after variat. SCF: 143.4 + Time prior to 1st pass: 143.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 171474 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.825D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 914388 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2297087319 -2.77D+02 1.48D-04 2.18D-05 910.4 - d= 0,ls=0.0,diis 2 -156.2297138886 -5.16D-06 4.07D-05 1.16D-06 910.7 - d= 0,ls=0.0,diis 3 -156.2297137760 1.13D-07 2.54D-05 2.23D-06 911.0 - d= 0,ls=0.0,diis 4 -156.2297140537 -2.78D-07 7.76D-06 1.41D-07 911.3 - d= 0,ls=0.0,diis 5 -156.2297140728 -1.91D-08 2.24D-06 9.54D-09 911.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2297140742 -1.42D-09 4.82D-07 5.10D-10 911.9 - d= 0,ls=0.0,diis 7 -156.2297140743 -7.55D-11 1.80D-07 2.12D-11 912.3 + d= 0,ls=0.0,diis 1 -156.3728586273 -2.76D+02 3.33D-05 2.78D-06 143.4 + d= 0,ls=0.0,diis 2 -156.3728592282 -6.01D-07 1.56D-05 2.26D-07 143.5 + d= 0,ls=0.0,diis 3 -156.3728591962 3.21D-08 9.99D-06 4.85D-07 143.5 - Total DFT energy = -156.229714074270 - One electron energy = -446.288060472829 - Coulomb energy = 194.296224189540 - Exchange-Corr. energy = -24.529262256037 - Nuclear repulsion energy = 120.291384465055 + Total DFT energy = -156.372859196176 + One electron energy = -444.593064543986 + Coulomb energy = 193.562476552207 + Exchange-Corr. energy = -24.589227049091 + Nuclear repulsion energy = 119.246955844694 - Numeric. integr. density = 31.999978915124 + Numeric. integr. density = 31.999994286492 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009059D+01 - MO Center= 1.3D+00, -6.8D-01, 2.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013013D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985558 6 C s + 10 0.985526 2 C s 11 0.109952 2 C s + 15 -0.094785 2 C s 30 0.032911 6 C s - Vector 5 Occ=2.000000D+00 E=-8.435224D-01 - MO Center= 1.1D-01, 8.4D-02, -4.1D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011315D+01 + MO Center= -9.9D-01, -5.5D-01, 6.9D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.452514 2 C s 45 0.184890 10 C s - 10 -0.173743 2 C s 6 0.167456 1 C s - 11 0.163898 2 C s + 1 0.913465 1 C s 40 -0.372395 10 C s + 2 0.105112 1 C s 6 -0.090605 1 C s + 41 -0.044593 10 C s 45 0.042980 10 C s - Vector 6 Occ=2.000000D+00 E=-7.038173D-01 - MO Center= -8.4D-01, -4.1D-01, 1.1D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011242D+01 + MO Center= -3.3D-03, 8.5D-01, -5.5D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574784 1 C s 45 -0.200206 10 C s - 1 -0.188680 1 C s 2 0.178842 1 C s + 40 0.912998 10 C s 1 0.371294 1 C s + 41 0.103285 10 C s 45 -0.084013 10 C s + 2 0.040275 1 C s 6 -0.028496 1 C s + 10 0.025406 2 C s - Vector 7 Occ=2.000000D+00 E=-6.659399D-01 - MO Center= 5.5D-01, 1.9D-01, 8.8D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010175D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.412130 6 C s 45 -0.404129 10 C s - 13 -0.176286 2 C py 26 0.161356 6 C s - 25 -0.157625 6 C s + 25 0.985090 6 C s 26 0.106425 6 C s + 30 -0.080861 6 C s 15 0.025129 2 C s - Vector 8 Occ=2.000000D+00 E=-5.310942D-01 - MO Center= 3.3D-01, 3.7D-01, 4.2D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.028955D-01 + MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.460163 2 C s 45 -0.328402 10 C s - 30 -0.303323 6 C s 43 -0.184373 10 C py - 6 -0.163277 1 C s + 15 0.333232 2 C s 6 0.240410 1 C s + 45 0.239065 10 C s 30 0.198483 6 C s + 11 0.171581 2 C s 10 -0.161968 2 C s + 26 0.113206 6 C s 25 -0.102543 6 C s + 40 -0.100107 10 C s 1 -0.099588 1 C s - Vector 9 Occ=2.000000D+00 E=-4.764301D-01 - MO Center= -2.1D-01, -2.2D-02, -1.7D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.900530D-01 + MO Center= -5.1D-01, 3.7D-02, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.187034 1 C px 15 0.167568 2 C s + 6 0.484046 1 C s 45 -0.437549 10 C s + 1 -0.158680 1 C s 2 0.150092 1 C s + 40 0.143229 10 C s 41 -0.135103 10 C s + 13 -0.102879 2 C py 23 0.096490 5 H s + 12 -0.090310 2 C px 19 0.089865 3 H s - Vector 10 Occ=2.000000D+00 E=-4.495769D-01 - MO Center= 4.8D-02, -5.9D-02, 1.7D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787213D-01 + MO Center= 4.5D-01, -1.7D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.222021 1 C py 27 0.199783 6 C px - 30 0.184494 6 C s 42 -0.163827 10 C px - 8 0.157860 1 C py + 30 0.416066 6 C s 45 -0.328365 10 C s + 6 -0.252312 1 C s 26 0.172578 6 C s + 25 -0.163670 6 C s 12 0.156182 2 C px + 40 0.107182 10 C s 41 -0.102830 10 C s + 34 0.095354 7 H s 36 0.093930 8 H s - Vector 11 Occ=2.000000D+00 E=-4.321050D-01 - MO Center= -5.3D-01, -3.8D-01, 6.6D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.207383D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.260937 1 C pz 9 0.206466 1 C pz - 28 0.176982 6 C py 19 -0.156015 3 H s + 15 0.463867 2 C s 30 -0.282918 6 C s + 6 -0.188185 1 C s 45 -0.184530 10 C s + 27 -0.178623 6 C px 3 0.140501 1 C px + 43 -0.139528 10 C py 11 0.138760 2 C s + 10 -0.134503 2 C s 34 -0.127870 7 H s - Vector 12 Occ=2.000000D+00 E=-3.836755D-01 - MO Center= -3.1D-01, -4.4D-01, 1.4D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513679D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.189239 1 C pz 27 0.180548 6 C px - 23 0.177745 5 H s 24 0.173541 5 H s - 28 -0.167037 6 C py 12 -0.164637 2 C px - 43 -0.160872 10 C py 9 0.154029 1 C pz + 28 0.221287 6 C py 3 -0.174540 1 C px + 13 0.155130 2 C py 34 -0.150577 7 H s + 32 0.142780 6 C py 36 0.136345 8 H s + 12 0.128423 2 C px 27 0.128833 6 C px + 42 0.128382 10 C px 35 -0.121025 7 H s - Vector 13 Occ=2.000000D+00 E=-3.761330D-01 - MO Center= 1.6D-01, 8.4D-02, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.438345D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.230569 10 C px 28 0.213737 6 C py - 4 -0.189334 1 C py 46 -0.173752 10 C px - 32 0.158733 6 C py + 4 0.198410 1 C py 27 0.193051 6 C px + 12 -0.181887 2 C px 42 -0.180218 10 C px + 23 -0.155584 5 H s 51 -0.145089 12 H s + 8 0.142235 1 C py 46 -0.132567 10 C px + 30 0.123868 6 C s 43 -0.122226 10 C py - Vector 14 Occ=2.000000D+00 E=-3.601737D-01 - MO Center= -4.6D-02, 2.5D-01, 5.3D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.298800D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.224025 2 C px 3 0.220937 1 C px - 42 0.201594 10 C px 7 0.176439 1 C px - 27 0.172863 6 C px 52 0.163116 12 H s - 46 0.159710 10 C px + 5 0.210361 1 C pz 44 0.209309 10 C pz + 9 0.154547 1 C pz 48 0.154778 10 C pz + 38 -0.142687 9 H s 19 -0.141195 3 H s + 14 0.134076 2 C pz 21 0.133171 4 H s + 39 -0.131437 9 H s 4 0.130475 1 C py - Vector 15 Occ=2.000000D+00 E=-3.402420D-01 - MO Center= 1.0D-02, 1.1D-01, -6.2D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.839836D-01 + MO Center= -7.2D-01, 2.4D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.254470 2 C py 43 -0.197288 10 C py - 39 -0.191603 9 H s 17 0.188928 2 C py - 44 0.173768 10 C pz + 5 0.241630 1 C pz 44 -0.232319 10 C pz + 9 0.193346 1 C pz 48 -0.185186 10 C pz + 38 0.171933 9 H s 19 -0.167474 3 H s + 39 0.156622 9 H s 21 0.154388 4 H s + 20 -0.152054 3 H s 43 -0.151509 10 C py - Vector 16 Occ=2.000000D+00 E=-1.741750D-01 - MO Center= 6.5D-01, 2.3D-01, -1.1D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.693102D-01 + MO Center= 5.6D-02, -5.8D-02, 4.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.424351 6 C pz 48 -0.399643 10 C pz - 29 0.329455 6 C pz 44 -0.309877 10 C pz - 18 0.209265 2 C pz 45 0.174243 10 C s - 39 0.168204 9 H s 14 0.152172 2 C pz + 42 0.248621 10 C px 4 0.196709 1 C py + 46 0.195727 10 C px 51 0.175186 12 H s + 23 -0.170907 5 H s 52 0.165077 12 H s + 24 -0.161797 5 H s 8 0.154791 1 C py + 28 -0.154768 6 C py 5 -0.123904 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.127422D-02 - MO Center= 4.4D-01, 6.1D-02, -4.5D-02, r^2= 2.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.653234D-01 + MO Center= -9.3D-02, -2.6D-02, -1.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.571537 2 C pz 33 -0.539805 6 C pz - 45 0.458562 10 C s 48 -0.397047 10 C pz - 14 0.320770 2 C pz 30 0.301127 6 C s - 29 -0.295792 6 C pz 20 0.267911 3 H s - 44 -0.227323 10 C pz 50 -0.200686 11 H s + 12 0.230522 2 C px 27 -0.208855 6 C px + 3 -0.204529 1 C px 42 -0.177763 10 C px + 7 -0.157579 1 C px 46 -0.152372 10 C px + 16 0.144900 2 C px 50 0.120099 11 H s + 22 0.115209 4 H s 31 -0.115225 6 C px - Vector 18 Occ=0.000000D+00 E= 3.334394D-02 - MO Center= 1.2D-01, 2.9D-01, -7.9D-01, r^2= 2.5D+00 + Vector 15 Occ=2.000000D+00 E=-3.339510D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.223253 9 H s 18 0.528301 2 C pz - 45 -0.489999 10 C s 20 0.444578 3 H s - 48 0.344953 10 C pz 6 -0.319352 1 C s - 15 -0.312819 2 C s 14 0.240191 2 C pz - 38 0.231407 9 H s 50 0.193100 11 H s + 13 0.227892 2 C py 43 -0.216260 10 C py + 3 -0.201831 1 C px 47 -0.168852 10 C py + 12 0.156238 2 C px 17 0.156948 2 C py + 7 -0.154856 1 C px 4 -0.153907 1 C py + 35 0.153365 7 H s 37 -0.153711 8 H s - Vector 19 Occ=0.000000D+00 E= 1.284808D-01 - MO Center= -3.5D-01, -1.4D-01, 2.8D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.415166D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.387132 1 C s 24 -0.860896 5 H s - 22 -0.852861 4 H s 37 -0.648530 8 H s - 52 -0.646098 12 H s 30 0.594459 6 C s - 45 0.547484 10 C s 47 0.531792 10 C py - 35 -0.487816 7 H s 50 -0.485793 11 H s + 33 0.330123 6 C pz 29 0.304060 6 C pz + 18 0.269707 2 C pz 14 0.262924 2 C pz + 32 0.180105 6 C py 28 0.167377 6 C py + 13 0.155834 2 C py 17 0.152789 2 C py + 39 0.128745 9 H s 20 0.127776 3 H s - Vector 20 Occ=0.000000D+00 E= 1.612900D-01 - MO Center= -5.6D-01, 5.7D-01, 1.3D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.531453D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.089670 11 H s 46 0.862428 10 C px - 52 -0.795372 12 H s 22 0.766163 4 H s - 7 0.700437 1 C px 24 -0.695123 5 H s - 6 0.580402 1 C s 8 -0.429165 1 C py - 15 -0.427808 2 C s 37 -0.327349 8 H s + 33 -0.553877 6 C pz 18 0.520189 2 C pz + 14 0.319942 2 C pz 17 0.312432 2 C py + 32 -0.306831 6 C py 29 -0.295372 6 C pz + 39 0.292447 9 H s 20 0.287195 3 H s + 22 -0.236533 4 H s 50 -0.224361 11 H s - Vector 21 Occ=0.000000D+00 E= 1.644222D-01 - MO Center= -2.7D-01, -6.3D-01, 4.0D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.199173D-01 + MO Center= -2.0D-01, 4.5D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.921395 1 C py 24 0.916720 5 H s - 22 -0.898202 4 H s 35 0.895371 7 H s - 37 -0.739591 8 H s 32 0.673178 6 C py - 6 0.513227 1 C s 45 -0.388930 10 C s - 15 -0.342433 2 C s 50 0.297844 11 H s + 6 1.250387 1 C s 45 1.228299 10 C s + 52 -0.693984 12 H s 24 -0.672125 5 H s + 30 0.655060 6 C s 22 -0.647303 4 H s + 50 -0.635413 11 H s 20 -0.627224 3 H s + 39 -0.612109 9 H s 37 -0.543018 8 H s - Vector 22 Occ=0.000000D+00 E= 1.766218D-01 - MO Center= -2.9D-01, -1.4D-01, -1.8D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.582719D-01 + MO Center= -1.2D-01, 2.3D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.628356 1 C s 20 -1.156152 3 H s - 37 0.802062 8 H s 45 -0.767031 10 C s - 52 0.741065 12 H s 30 -0.718466 6 C s - 22 -0.629063 4 H s 24 -0.547627 5 H s - 31 -0.450125 6 C px 50 0.419717 11 H s + 52 -0.851212 12 H s 46 0.814832 10 C px + 24 -0.724277 5 H s 50 0.705456 11 H s + 22 0.664743 4 H s 39 0.647512 9 H s + 37 -0.578486 8 H s 20 0.562622 3 H s + 8 -0.490724 1 C py 7 0.448929 1 C px - Vector 23 Occ=0.000000D+00 E= 1.990887D-01 - MO Center= 2.6D-01, 7.2D-01, 2.3D-02, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.664315D-01 + MO Center= 4.7D-01, -5.7D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.726143 10 C s 52 -1.008127 12 H s - 30 -0.999697 6 C s 50 -0.967441 11 H s - 35 0.699894 7 H s 37 0.660936 8 H s - 15 -0.635826 2 C s 20 -0.600476 3 H s - 9 -0.554456 1 C pz 17 -0.399955 2 C py + 35 1.041469 7 H s 37 -0.859480 8 H s + 32 0.671061 6 C py 24 0.601902 5 H s + 6 0.559844 1 C s 45 -0.559449 10 C s + 8 0.543150 1 C py 22 -0.445180 4 H s + 20 -0.428393 3 H s 50 0.381629 11 H s - Vector 24 Occ=0.000000D+00 E= 2.057838D-01 - MO Center= -3.4D-01, -8.6D-01, 2.3D-02, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.834766D-01 + MO Center= -6.0D-01, 6.1D-02, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.382947 6 C s 20 -1.183157 3 H s - 9 -1.089320 1 C pz 35 -0.860085 7 H s - 24 0.775354 5 H s 22 0.661474 4 H s - 37 -0.658150 8 H s 15 -0.480625 2 C s - 18 0.393528 2 C pz 39 0.392561 9 H s + 6 1.682590 1 C s 45 -1.573522 10 C s + 24 -0.896473 5 H s 20 -0.796507 3 H s + 39 0.789599 9 H s 52 0.751159 12 H s + 50 0.706326 11 H s 22 -0.695045 4 H s + 7 -0.292287 1 C px 37 0.289734 8 H s - Vector 25 Occ=0.000000D+00 E= 2.401215D-01 - MO Center= -1.8D-01, -2.3D-01, 2.0D-01, r^2= 4.3D+00 + Vector 22 Occ=0.000000D+00 E= 1.914368D-01 + MO Center= 6.0D-01, -3.5D-01, 7.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.530948 2 C s 6 -0.977603 1 C s - 35 0.892481 7 H s 47 0.862546 10 C py - 8 -0.797716 1 C py 45 -0.798895 10 C s - 30 -0.769421 6 C s 7 -0.647727 1 C px - 31 0.617793 6 C px 22 0.542080 4 H s + 30 1.492962 6 C s 35 -0.904346 7 H s + 37 -0.901317 8 H s 45 -0.815282 10 C s + 39 0.715094 9 H s 52 0.609476 12 H s + 24 0.566957 5 H s 6 -0.548422 1 C s + 20 0.514268 3 H s 22 -0.475667 4 H s - Vector 26 Occ=0.000000D+00 E= 2.443324D-01 - MO Center= 1.7D-02, 3.2D-01, 2.0D-01, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 1.993881D-01 + MO Center= -4.1D-01, -1.5D-01, 5.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.197883 2 C s 46 1.035254 10 C px - 50 1.026871 11 H s 52 -1.008966 12 H s - 7 -0.855660 1 C px 24 0.775898 5 H s - 35 -0.704156 7 H s 37 0.702156 8 H s - 6 -0.673899 1 C s 32 -0.662741 6 C py + 30 1.053681 6 C s 20 -0.903413 3 H s + 22 0.880743 4 H s 9 -0.866383 1 C pz + 50 0.723028 11 H s 35 -0.667519 7 H s + 48 -0.597695 10 C pz 39 -0.571108 9 H s + 37 -0.529529 8 H s 45 -0.475809 10 C s - Vector 27 Occ=0.000000D+00 E= 3.442569D-01 - MO Center= 2.9D-01, 2.2D-01, 6.6D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.044006D-01 + MO Center= -7.8D-01, 5.1D-01, -5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.727666 2 C py 16 1.538146 2 C px - 47 1.484577 10 C py 32 -1.432785 6 C py - 45 -1.354639 10 C s 7 1.136528 1 C px - 15 1.114686 2 C s 37 1.008141 8 H s - 35 -0.995360 7 H s 6 0.938811 1 C s + 50 -1.083069 11 H s 39 1.049360 9 H s + 20 -0.910436 3 H s 22 0.882703 4 H s + 48 0.829201 10 C pz 9 -0.717780 1 C pz + 47 0.571316 10 C py 8 -0.414721 1 C py + 44 0.212794 10 C pz 46 -0.199868 10 C px - Vector 28 Occ=0.000000D+00 E= 3.945315D-01 - MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 2.351022D-01 + MO Center= 2.6D-01, -6.7D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.399385 6 C s 16 2.240524 2 C px - 31 2.188349 6 C px 17 -1.763286 2 C py - 15 1.514788 2 C s 32 -0.983138 6 C py - 47 -0.857713 10 C py 8 0.825829 1 C py - 46 -0.805126 10 C px 52 0.749017 12 H s + 52 -1.087993 12 H s 24 1.009903 5 H s + 46 0.878359 10 C px 37 0.771997 8 H s + 35 -0.697193 7 H s 8 0.621261 1 C py + 22 -0.584589 4 H s 50 0.528975 11 H s + 7 -0.494407 1 C px 32 -0.475109 6 C py - Vector 29 Occ=0.000000D+00 E= 6.447165D-01 - MO Center= -4.4D-01, 8.2D-02, -5.3D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.491646D-01 + MO Center= -2.5D-01, -1.2D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.623363 1 C py 46 -0.535627 10 C px - 4 -0.483350 1 C py 42 0.403023 10 C px - 31 0.396770 6 C px 23 0.368432 5 H s - 27 -0.362577 6 C px 9 -0.353721 1 C pz - 39 0.319934 9 H s 49 -0.280243 11 H s + 15 2.844320 2 C s 6 -1.134825 1 C s + 45 -1.043714 10 C s 7 -0.937538 1 C px + 47 0.912478 10 C py 30 -0.690949 6 C s + 16 -0.601433 2 C px 8 -0.576990 1 C py + 48 -0.515205 10 C pz 18 -0.331326 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447881D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.797057 2 C py 7 1.296600 1 C px + 16 1.264453 2 C px 32 -1.149788 6 C py + 37 1.121645 8 H s 6 1.115935 1 C s + 45 -1.108075 10 C s 47 1.111674 10 C py + 35 -1.086447 7 H s 18 -0.797522 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.350620D-01 + MO Center= 1.0D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862459 6 C s 16 -2.579689 2 C px + 31 -2.393745 6 C px 15 -2.324722 2 C s + 17 1.199205 2 C py 18 -1.205190 2 C pz + 32 1.178488 6 C py 33 -1.093345 6 C pz + 8 -0.849936 1 C py 46 0.811377 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492428D-01 + MO Center= -3.7D-01, 7.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611631 10 C px 8 0.565895 1 C py + 42 0.464357 10 C px 4 -0.443395 1 C py + 9 -0.374101 1 C pz 23 0.369916 5 H s + 51 0.354833 12 H s 27 -0.310979 6 C px + 5 0.272725 1 C pz 47 -0.273564 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.913885D-01 + MO Center= -1.7D-01, -3.2D-01, 8.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.982824 1 C px 3 -0.634054 1 C px + 32 -0.612483 6 C py 47 0.522611 10 C py + 46 -0.441031 10 C px 16 0.436169 2 C px + 31 -0.411627 6 C px 48 -0.383934 10 C pz + 43 -0.347190 10 C py 34 -0.312458 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.010113D-01 + MO Center= 3.1D-01, -1.9D-01, 8.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.622646 10 C py 29 -0.578450 6 C pz + 9 0.552112 1 C pz 33 0.483476 6 C pz + 14 -0.421648 2 C pz 16 -0.365338 2 C px + 43 -0.355981 10 C py 7 -0.316524 1 C px + 48 0.286127 10 C pz 13 -0.282344 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110123D-01 + MO Center= 8.1D-02, 1.9D-01, -6.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.780524 10 C py 16 0.767942 2 C px + 15 -0.691092 2 C s 48 0.662582 10 C pz + 8 0.608438 1 C py 7 0.579876 1 C px + 43 0.518948 10 C py 18 0.462176 2 C pz + 30 -0.462810 6 C s 44 -0.445110 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677634D-01 + MO Center= -3.8D-01, 9.2D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.882331 10 C pz 9 0.874518 1 C pz + 8 0.549580 1 C py 44 0.528863 10 C pz + 5 -0.511049 1 C pz 47 -0.494479 10 C py + 19 0.338893 3 H s 38 -0.339276 9 H s + 4 -0.332082 1 C py 21 -0.307622 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119354D-01 + MO Center= 7.1D-01, -3.9D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.820276 6 C pz 29 -0.718231 6 C pz + 32 0.495327 6 C py 28 -0.437668 6 C py + 18 -0.385004 2 C pz 14 0.377015 2 C pz + 17 -0.357230 2 C py 16 0.274344 2 C px + 48 -0.263709 10 C pz 13 0.257481 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.406026D-01 + MO Center= 8.2D-02, -1.8D-01, 9.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037675 2 C py 47 0.794217 10 C py + 7 0.649916 1 C px 13 -0.643860 2 C py + 16 0.593137 2 C px 48 -0.485028 10 C pz + 8 0.469637 1 C py 18 -0.447845 2 C pz + 34 0.420492 7 H s 23 0.385348 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.500265D-01 + MO Center= 1.2D+00, -6.4D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.672424 8 H s 31 0.651619 6 C px + 34 -0.550656 7 H s 7 0.546401 1 C px + 12 -0.507594 2 C px 30 0.495682 6 C s + 27 -0.465458 6 C px 46 0.343764 10 C px + 16 0.312221 2 C px 33 0.309384 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.982559D-01 + MO Center= -8.1D-02, 6.5D-03, 4.5D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.556539 2 C px 18 1.341325 2 C pz + 30 -1.313554 6 C s 9 -0.980192 1 C pz + 46 -0.949248 10 C px 6 0.760156 1 C s + 45 0.737066 10 C s 48 -0.637518 10 C pz + 8 0.565064 1 C py 24 0.555934 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.327651D-01 + MO Center= -1.4D-01, -1.4D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.048261 1 C py 48 1.044134 10 C pz + 16 0.977123 2 C px 17 -0.962035 2 C py + 9 0.900716 1 C pz 18 -0.805083 2 C pz + 46 -0.760919 10 C px 47 0.720910 10 C py + 50 -0.675206 11 H s 22 -0.667405 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.726498D-01 + MO Center= -5.6D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.963790 2 C px 30 -0.778445 6 C s + 18 0.536801 2 C pz 38 0.499550 9 H s + 19 0.494287 3 H s 46 -0.490727 10 C px + 21 0.483386 4 H s 49 0.483391 11 H s + 8 0.465573 1 C py 17 -0.461946 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.940472D-01 + MO Center= 1.2D-01, -1.2D-01, 1.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.314834 10 C px 17 -1.049820 2 C py + 8 0.908105 1 C py 52 -0.782342 12 H s + 16 -0.771690 2 C px 24 0.773026 5 H s + 9 -0.747203 1 C pz 6 -0.710846 1 C s + 35 0.705959 7 H s 37 -0.701370 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042656D+00 + MO Center= -6.6D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.720699 3 H s 18 0.691565 2 C pz + 39 0.646186 9 H s 50 -0.625605 11 H s + 19 -0.583852 3 H s 38 -0.572762 9 H s + 22 -0.539531 4 H s 49 0.534686 11 H s + 21 0.527562 4 H s 33 -0.389146 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053073D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.444464 6 C py 35 1.299032 7 H s + 37 -1.255861 8 H s 31 0.893673 6 C px + 46 -0.766478 10 C px 28 -0.720297 6 C py + 22 0.598416 4 H s 33 -0.592008 6 C pz + 8 -0.576743 1 C py 24 -0.509957 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077625D+00 + MO Center= -9.2D-01, 3.0D-01, -6.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.017063 3 H s 39 -1.021619 9 H s + 50 0.890445 11 H s 22 -0.873966 4 H s + 38 0.641796 9 H s 19 -0.622435 3 H s + 9 0.578377 1 C pz 48 -0.546875 10 C pz + 49 -0.522461 11 H s 21 0.514861 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087686D+00 + MO Center= -1.7D-01, -2.0D-01, 1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.824283 5 H s 51 -0.704995 12 H s + 24 -0.642504 5 H s 32 -0.605184 6 C py + 52 0.500673 12 H s 17 -0.484669 2 C py + 31 -0.472453 6 C px 46 0.450340 10 C px + 7 -0.410064 1 C px 16 -0.410949 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110769D+00 + MO Center= 3.9D-01, -1.0D-01, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.943477 12 H s 24 0.912923 5 H s + 51 -0.802004 12 H s 23 -0.701921 5 H s + 31 0.678663 6 C px 37 -0.663269 8 H s + 35 -0.607229 7 H s 27 -0.417410 6 C px + 30 0.392070 6 C s 6 -0.372221 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146623D+00 + MO Center= -6.7D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.859419 12 H s 8 0.799051 1 C py + 47 0.786927 10 C py 24 0.751695 5 H s + 46 0.629379 10 C px 45 0.587237 10 C s + 6 -0.538867 1 C s 50 -0.521077 11 H s + 21 -0.506038 4 H s 49 0.502268 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167467D+00 + MO Center= 2.2D-01, -1.9D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739109 2 C px 30 -1.660575 6 C s + 31 1.389224 6 C px 17 -1.355098 2 C py + 18 1.307583 2 C pz 15 0.717409 2 C s + 35 -0.714225 7 H s 37 -0.711758 8 H s + 6 0.690672 1 C s 45 0.687080 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424204D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.293638 6 C s 26 -1.249662 6 C s + 11 -0.930703 2 C s 15 0.902703 2 C s + 16 -0.809380 2 C px 37 -0.618122 8 H s + 35 -0.595934 7 H s 41 -0.543651 10 C s + 2 -0.539061 1 C s 45 0.530956 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510840D+00 + MO Center= 6.4D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082561 2 C py 32 -2.210940 6 C py + 16 2.189790 2 C px 45 -1.439201 10 C s + 31 -1.408916 6 C px 18 -1.341056 2 C pz + 6 1.330069 1 C s 33 0.985706 6 C pz + 7 0.852535 1 C px 35 -0.771138 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742361D+00 + MO Center= 4.5D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716255 6 C s 6 -1.976942 1 C s + 45 -1.846810 10 C s 15 -1.778972 2 C s + 16 -1.745715 2 C px 26 -1.308130 6 C s + 41 0.963499 10 C s 2 0.928526 1 C s + 31 -0.898173 6 C px 11 0.713175 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910904D+00 + MO Center= 4.7D-02, -7.4D-02, 2.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938012 2 C s 45 -2.751375 10 C s + 6 -2.606256 1 C s 30 -2.185319 6 C s + 11 -1.625925 2 C s 41 0.976764 10 C s + 2 0.927414 1 C s 7 -0.598403 1 C px + 31 0.570544 6 C px 52 0.496740 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034486D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.103090 1 C s 45 -3.961914 10 C s + 17 2.187346 2 C py 16 1.603397 2 C px + 2 -1.516368 1 C s 41 1.468306 10 C s + 18 -0.953177 2 C pz 32 -0.865161 6 C py + 7 0.757614 1 C px 47 0.706957 10 C py center of mass -------------- - x = 0.02138611 y = 0.00993536 z = 0.11755810 + x = 0.16225011 y = -0.23552384 z = 0.09053873 moments of inertia (a.u.) ------------------ - 196.429987397061 -11.869069521341 -1.199408277726 - -11.869069521341 216.752804944459 33.576497768744 - -1.199408277726 33.576497768744 377.158862273057 + 215.111897937629 -22.275836828467 -23.377613028641 + -22.275836828467 251.480187497860 78.662718026747 + -23.377613028641 78.662718026747 341.936089782095 Multipole analysis of the density --------------------------------- @@ -128480,19 +220130,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.332983 -0.089546 -0.089546 -0.153891 - 1 0 1 0 -0.118493 -0.111814 -0.111814 0.105136 - 1 0 0 1 -0.078005 -1.643577 -1.643577 3.209149 + 1 1 0 0 -0.157773 -2.100751 -2.100751 4.043728 + 1 0 1 0 0.059340 3.530888 3.530888 -7.002435 + 1 0 0 1 -0.113399 -1.130643 -1.130643 2.147888 - 2 2 0 0 -19.312582 -74.013619 -74.013619 128.714657 - 2 1 1 0 0.684516 -4.088521 -4.088521 8.861558 - 2 1 0 1 -0.431659 -0.308877 -0.308877 0.186096 - 2 0 2 0 -20.071887 -67.332813 -67.332813 114.593739 - 2 0 1 1 0.315613 10.359325 10.359325 -20.403037 - 2 0 0 2 -21.438648 -18.335537 -18.335537 15.232426 + 2 2 0 0 -19.094600 -71.212031 -71.212031 123.329461 + 2 1 1 0 0.261904 -6.852936 -6.852936 13.967776 + 2 1 0 1 0.156023 -7.081911 -7.081911 14.319844 + 2 0 2 0 -19.382185 -60.909480 -60.909480 102.436775 + 2 0 1 1 -0.791192 24.668746 24.668746 -50.128684 + 2 0 0 2 -20.431394 -31.881435 -31.881435 43.331477 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -128513,28 +220224,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.427638 -1.319093 0.308685 -0.001866 0.002454 -0.003935 - 2 C 0.137888 0.009425 0.317032 -0.010771 0.019939 -0.009937 - 3 H -2.989638 -1.898040 -1.608933 -0.003034 -0.002353 -0.002486 - 4 H -3.919452 -0.082944 1.036329 -0.001859 0.000385 -0.002178 - 5 H -2.293265 -3.012591 1.471044 0.002858 0.002609 -0.001937 - 6 C 2.380564 -1.291189 0.404546 0.000148 0.003702 -0.028198 - 7 H 2.440398 -3.187085 1.108448 -0.002452 0.010442 0.005210 - 8 H 4.119913 -0.203559 0.258871 -0.001169 0.005477 -0.001316 - 9 H 0.735523 0.556999 -2.135781 0.026853 -0.063168 0.006764 - 10 C 0.136641 2.676623 -0.466459 -0.005999 0.010839 0.022792 - 11 H -1.541122 3.814835 -0.009938 -0.003246 0.008881 0.017468 - 12 H 1.929016 3.662920 -0.293713 0.000537 0.000793 -0.002247 + 1 C -2.253035 -1.557773 0.364568 -0.000150 0.000300 0.000348 + 2 C 0.316809 -0.302998 0.217614 -0.000416 0.000141 0.001101 + 3 H -2.897026 -2.025378 -1.552313 0.001070 0.000783 0.000001 + 4 H -3.661408 -0.272069 1.183433 -0.000715 0.000111 -0.000574 + 5 H -2.199470 -3.293257 1.485044 -0.000193 0.000093 -0.000189 + 6 C 2.415261 -1.315586 1.183599 -0.000247 -0.000036 0.000674 + 7 H 2.427661 -3.115483 2.170157 0.001524 -0.000849 -0.000489 + 8 H 4.229336 -0.383144 0.962146 -0.000525 0.000099 -0.001021 + 9 H -0.119986 1.756634 -3.257871 0.000253 -0.000733 0.000447 + 10 C 0.364363 2.143802 -1.276764 -0.000249 -0.000285 0.000387 + 11 H -1.028244 3.501435 -0.556293 0.000144 0.000582 -0.000875 + 12 H 2.232474 3.024154 -1.220516 -0.000496 -0.000207 0.000189 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.22971407426996 + neb: final energy -156.37285919617625 neb: running bead 7 NWChem DFT Module @@ -128544,6 +220255,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -128560,9 +220281,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -128591,7 +220312,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -128603,313 +220324,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 912.9 - Time prior to 1st pass: 912.9 + Time after variat. SCF: 143.8 + Time prior to 1st pass: 143.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.850D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3215367312 -2.77D+02 1.17D-04 2.39D-05 913.6 - d= 0,ls=0.0,diis 2 -156.3215416562 -4.93D-06 4.21D-05 1.56D-06 913.9 - d= 0,ls=0.0,diis 3 -156.3215415966 5.97D-08 2.26D-05 2.23D-06 914.2 - d= 0,ls=0.0,diis 4 -156.3215418824 -2.86D-07 4.41D-06 7.92D-08 914.5 - d= 0,ls=0.0,diis 5 -156.3215418920 -9.67D-09 1.23D-06 3.64D-09 914.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3215418926 -5.32D-10 2.37D-07 8.71D-11 915.1 - d= 0,ls=0.0,diis 7 -156.3215418926 -1.48D-11 8.17D-08 5.76D-12 915.4 + d= 0,ls=0.0,diis 1 -156.3730156667 -2.76D+02 2.66D-05 1.72D-06 143.8 + d= 0,ls=0.0,diis 2 -156.3730160307 -3.64D-07 1.35D-05 1.85D-07 143.9 + d= 0,ls=0.0,diis 3 -156.3730160098 2.09D-08 8.58D-06 3.51D-07 143.9 - Total DFT energy = -156.321541892584 - One electron energy = -446.955641306248 - Coulomb energy = 194.725615671500 - Exchange-Corr. energy = -24.586830833520 - Nuclear repulsion energy = 120.495314575684 + Total DFT energy = -156.373016009785 + One electron energy = -444.587769297640 + Coulomb energy = 193.559715103228 + Exchange-Corr. energy = -24.589225592309 + Nuclear repulsion energy = 119.244263776936 - Numeric. integr. density = 32.000020958714 + Numeric. integr. density = 31.999994981782 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009344D+01 - MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013010D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985409 6 C s + 10 0.985522 2 C s 11 0.109947 2 C s + 15 -0.094794 2 C s 30 0.032957 6 C s - Vector 5 Occ=2.000000D+00 E=-8.217446D-01 - MO Center= 8.8D-02, 9.0D-02, 1.4D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011311D+01 + MO Center= -9.4D-01, -4.7D-01, 3.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.371322 2 C s 45 0.254664 10 C s - 6 0.192141 1 C s 10 -0.163885 2 C s - 11 0.162772 2 C s 30 0.160320 6 C s + 1 0.890901 1 C s 40 -0.423647 10 C s + 2 0.102649 1 C s 6 -0.088832 1 C s + 41 -0.050384 10 C s 45 0.047693 10 C s - Vector 6 Occ=2.000000D+00 E=-6.959149D-01 - MO Center= -7.9D-01, -2.7D-01, 6.8D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011245D+01 + MO Center= -6.1D-02, 7.7D-01, -5.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.559360 1 C s 45 -0.300186 10 C s - 1 -0.182907 1 C s 2 0.172908 1 C s + 40 0.890374 10 C s 1 0.422570 1 C s + 41 0.100594 10 C s 45 -0.081527 10 C s + 2 0.046181 1 C s 6 -0.033541 1 C s + 10 0.026161 2 C s - Vector 7 Occ=2.000000D+00 E=-6.733191D-01 - MO Center= 5.7D-01, 9.4D-02, 7.7D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010176D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.423300 6 C s 45 -0.400254 10 C s - 26 0.170641 6 C s 25 -0.164097 6 C s + 25 0.985089 6 C s 26 0.106426 6 C s + 30 -0.080890 6 C s 15 0.025147 2 C s - Vector 8 Occ=2.000000D+00 E=-5.182984D-01 - MO Center= 3.3D-01, 8.8D-02, 9.7D-02, r^2= 3.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.028784D-01 + MO Center= 1.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476929 2 C s 30 -0.284678 6 C s - 45 -0.248467 10 C s 6 -0.181450 1 C s - 43 -0.180797 10 C py 27 -0.169258 6 C px + 15 0.333061 2 C s 6 0.240268 1 C s + 45 0.239118 10 C s 30 0.198701 6 C s + 11 0.171649 2 C s 10 -0.161989 2 C s + 26 0.113291 6 C s 25 -0.102628 6 C s + 1 -0.099604 1 C s 40 -0.100010 10 C s - Vector 9 Occ=2.000000D+00 E=-4.655335D-01 - MO Center= -5.7D-02, 2.9D-01, -6.5D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.900743D-01 + MO Center= -4.9D-01, 5.4D-02, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.180293 10 C py 49 0.154728 11 H s + 6 0.480254 1 C s 45 -0.442270 10 C s + 1 -0.157417 1 C s 2 0.148873 1 C s + 40 0.144801 10 C s 41 -0.136636 10 C s + 13 -0.104318 2 C py 23 0.095949 5 H s + 51 -0.090509 12 H s 19 0.088932 3 H s - Vector 10 Occ=2.000000D+00 E=-4.458716D-01 - MO Center= 1.5D-01, -7.1D-02, 1.6D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787071D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.207395 1 C py 42 -0.193204 10 C px - 12 -0.189826 2 C px 27 0.180437 6 C px - 30 0.158808 6 C s + 30 0.416330 6 C s 45 -0.321874 10 C s + 6 -0.259720 1 C s 26 0.172725 6 C s + 25 -0.163799 6 C s 12 0.157269 2 C px + 40 0.105107 10 C s 41 -0.100897 10 C s + 34 0.095328 7 H s 36 0.094170 8 H s - Vector 11 Occ=2.000000D+00 E=-4.321850D-01 - MO Center= -1.3D-01, -2.0D-01, 5.9D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.207193D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.210333 6 C py 44 0.169098 10 C pz - 21 0.153846 4 H s + 15 0.463841 2 C s 30 -0.282811 6 C s + 6 -0.187886 1 C s 45 -0.184826 10 C s + 27 -0.178173 6 C px 3 0.140294 1 C px + 43 -0.139789 10 C py 11 0.138805 2 C s + 10 -0.134520 2 C s 34 -0.127607 7 H s - Vector 12 Occ=2.000000D+00 E=-3.927397D-01 - MO Center= -7.8D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.514432D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.310428 1 C pz 9 0.247469 1 C pz - 19 -0.207555 3 H s 20 -0.195875 3 H s + 28 0.219507 6 C py 3 -0.174355 1 C px + 13 0.156633 2 C py 34 -0.149246 7 H s + 32 0.141679 6 C py 36 0.137942 8 H s + 27 0.132811 6 C px 12 0.125337 2 C px + 42 0.125601 10 C px 35 -0.120116 7 H s - Vector 13 Occ=2.000000D+00 E=-3.735547D-01 - MO Center= -1.5D-01, -2.6D-01, 2.4D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.437747D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.206658 1 C py 27 -0.193970 6 C px - 3 -0.184894 1 C px 21 0.181737 4 H s - 22 0.177156 4 H s 36 -0.167076 8 H s - 8 0.165479 1 C py 37 -0.161739 8 H s - 42 0.160430 10 C px + 4 0.198101 1 C py 27 0.190526 6 C px + 12 -0.184517 2 C px 42 -0.183108 10 C px + 23 -0.154792 5 H s 51 -0.146222 12 H s + 8 0.141917 1 C py 46 -0.134667 10 C px + 30 0.124345 6 C s 16 -0.121777 2 C px - Vector 14 Occ=2.000000D+00 E=-3.563982D-01 - MO Center= -8.4D-02, 5.9D-01, -1.9D-02, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.298851D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.251263 10 C px 12 0.242462 2 C px - 3 -0.202783 1 C px 46 -0.202824 10 C px - 52 -0.198047 12 H s 51 -0.186013 12 H s - 27 -0.161247 6 C px 7 -0.159537 1 C px + 5 0.211060 1 C pz 44 0.210408 10 C pz + 9 0.155191 1 C pz 48 0.155502 10 C pz + 38 -0.141312 9 H s 19 -0.140105 3 H s + 14 0.134383 2 C pz 21 0.134193 4 H s + 49 0.132478 11 H s 39 -0.130215 9 H s - Vector 15 Occ=2.000000D+00 E=-3.240254D-01 - MO Center= 1.4D-01, 1.5D-01, 1.3D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.840373D-01 + MO Center= -7.3D-01, 2.5D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.298359 2 C py 44 0.222335 10 C pz - 17 0.218399 2 C py 43 -0.206691 10 C py - 48 0.183296 10 C pz 47 -0.156045 10 C py - 4 -0.154563 1 C py 35 0.151631 7 H s + 5 0.240559 1 C pz 44 -0.233672 10 C pz + 9 0.192492 1 C pz 48 -0.186504 10 C pz + 38 0.169476 9 H s 19 -0.165948 3 H s + 21 0.156504 4 H s 39 0.154285 9 H s + 49 -0.152562 11 H s 20 -0.150699 3 H s - Vector 16 Occ=2.000000D+00 E=-2.232219D-01 - MO Center= 6.2D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692758D-01 + MO Center= 5.3D-02, -7.7D-02, 4.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.370308 6 C pz 29 0.335775 6 C pz - 18 0.329666 2 C pz 14 0.288228 2 C pz - 48 -0.186540 10 C pz 44 -0.183298 10 C pz - 39 0.153399 9 H s + 42 0.246827 10 C px 4 0.196447 1 C py + 46 0.194265 10 C px 51 0.174832 12 H s + 23 -0.172165 5 H s 52 0.164841 12 H s + 24 -0.162928 5 H s 8 0.154768 1 C py + 28 -0.154277 6 C py 5 -0.126639 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.992962D-02 - MO Center= 4.1D-01, -3.1D-01, 1.4D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.651980D-01 + MO Center= -8.6D-02, -2.3D-02, -2.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.637647 2 C pz 33 -0.583978 6 C pz - 20 0.448832 3 H s 39 0.388052 9 H s - 14 0.368352 2 C pz 29 -0.294802 6 C pz - 6 -0.211031 1 C s 9 0.172740 1 C pz - 52 -0.159406 12 H s 32 -0.155483 6 C py + 12 0.229865 2 C px 27 -0.207265 6 C px + 3 -0.204132 1 C px 42 -0.179347 10 C px + 7 -0.157420 1 C px 46 -0.153658 10 C px + 16 0.144575 2 C px 50 0.117863 11 H s + 31 -0.114151 6 C px 22 0.113217 4 H s - Vector 18 Occ=0.000000D+00 E= 1.061806D-01 - MO Center= -3.2D-01, 5.8D-01, -3.4D-01, r^2= 4.9D+00 + Vector 15 Occ=2.000000D+00 E=-3.340585D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.187343 10 C s 6 0.971361 1 C s - 39 -0.902010 9 H s 50 -0.702108 11 H s - 22 -0.678227 4 H s 20 -0.471198 3 H s - 30 0.440967 6 C s 37 -0.431405 8 H s - 15 0.424127 2 C s 48 -0.424207 10 C pz + 13 0.227795 2 C py 43 -0.217880 10 C py + 3 -0.202816 1 C px 47 -0.170198 10 C py + 12 0.156728 2 C px 17 0.156953 2 C py + 7 -0.155576 1 C px 37 -0.153612 8 H s + 4 -0.152619 1 C py 35 0.153324 7 H s - Vector 19 Occ=0.000000D+00 E= 1.487755D-01 - MO Center= 2.5D-01, 1.2D-01, 1.0D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.416009D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.960352 5 H s 6 -0.863072 1 C s - 52 0.863203 12 H s 39 -0.763180 9 H s - 37 0.662826 8 H s 30 -0.596211 6 C s - 46 -0.557366 10 C px 48 -0.524482 10 C pz - 31 -0.452340 6 C px 35 0.437834 7 H s + 33 0.328076 6 C pz 29 0.302353 6 C pz + 18 0.268408 2 C pz 14 0.262907 2 C pz + 32 0.182538 6 C py 28 0.169321 6 C py + 13 0.155794 2 C py 17 0.153721 2 C py + 39 0.127929 9 H s 20 0.127148 3 H s - Vector 20 Occ=0.000000D+00 E= 1.652973D-01 - MO Center= 2.1D-01, 2.9D-01, 1.3D-02, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.545647D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.953131 7 H s 50 0.944302 11 H s - 46 0.760821 10 C px 39 -0.665032 9 H s - 52 -0.666470 12 H s 32 0.578368 6 C py - 48 -0.532558 10 C pz 37 -0.487265 8 H s - 7 0.479511 1 C px 22 0.358517 4 H s + 33 -0.551658 6 C pz 18 0.521413 2 C pz + 14 0.319614 2 C pz 17 0.311979 2 C py + 32 -0.310508 6 C py 29 -0.294701 6 C pz + 39 0.284653 9 H s 20 0.280665 3 H s + 22 -0.243048 4 H s 50 -0.233638 11 H s - Vector 21 Occ=0.000000D+00 E= 1.710705D-01 - MO Center= -3.3D-01, -2.5D-01, 1.3D-01, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.199016D-01 + MO Center= -2.0D-01, 3.8D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.022206 4 H s 8 -0.904177 1 C py - 37 0.894686 8 H s 24 -0.845812 5 H s - 45 0.682318 10 C s 39 -0.648213 9 H s - 47 -0.492742 10 C py 30 -0.477926 6 C s - 32 -0.445068 6 C py 20 -0.358902 3 H s + 6 1.247488 1 C s 45 1.229616 10 C s + 52 -0.694611 12 H s 24 -0.676066 5 H s + 30 0.657613 6 C s 22 -0.641648 4 H s + 50 -0.631685 11 H s 20 -0.627001 3 H s + 39 -0.614450 9 H s 37 -0.540372 8 H s - Vector 22 Occ=0.000000D+00 E= 1.790991D-01 - MO Center= -7.7D-01, -2.2D-01, -1.3D-01, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.581085D-01 + MO Center= -1.4D-01, 2.0D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.840717 1 C s 20 -1.118511 3 H s - 22 -0.929304 4 H s 45 -0.913811 10 C s - 30 -0.668355 6 C s 37 0.544284 8 H s - 52 0.532620 12 H s 50 0.511506 11 H s - 24 -0.484817 5 H s 35 0.453322 7 H s + 52 -0.840368 12 H s 46 0.812786 10 C px + 24 -0.732754 5 H s 50 0.696249 11 H s + 22 0.658053 4 H s 39 0.656328 9 H s + 20 0.583387 3 H s 37 -0.561032 8 H s + 8 -0.497737 1 C py 7 0.446931 1 C px - Vector 23 Occ=0.000000D+00 E= 2.000602D-01 - MO Center= 6.7D-01, 6.8D-01, 1.1D-01, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.663272D-01 + MO Center= 5.0D-01, -5.4D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.459642 10 C s 30 -1.273905 6 C s - 52 -1.081688 12 H s 35 0.914251 7 H s - 50 -0.905471 11 H s 37 0.731555 8 H s - 48 0.593467 10 C pz 17 -0.454551 2 C py - 15 -0.445512 2 C s 39 0.372461 9 H s + 35 1.028281 7 H s 37 -0.877706 8 H s + 32 0.667133 6 C py 24 0.591977 5 H s + 6 0.555039 1 C s 45 -0.555168 10 C s + 8 0.538500 1 C py 22 -0.432785 4 H s + 20 -0.422331 3 H s 52 -0.400808 12 H s - Vector 24 Occ=0.000000D+00 E= 2.091727D-01 - MO Center= -9.4D-01, -7.1D-01, -1.4D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.834192D-01 + MO Center= -6.0D-01, 8.9D-02, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.322746 3 H s 9 1.216446 1 C pz - 24 -0.932899 5 H s 30 -0.807323 6 C s - 22 -0.644132 4 H s 39 -0.515775 9 H s - 15 0.477937 2 C s 35 0.477069 7 H s - 18 -0.404223 2 C pz 50 0.387759 11 H s + 6 1.676927 1 C s 45 -1.587169 10 C s + 24 -0.881283 5 H s 20 -0.782815 3 H s + 39 0.783647 9 H s 52 0.763063 12 H s + 22 -0.715307 4 H s 50 0.716608 11 H s + 7 -0.298458 1 C px 47 -0.291087 10 C py - Vector 25 Occ=0.000000D+00 E= 2.349860D-01 - MO Center= -3.5D-02, -2.2D-02, 2.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.924668D-01 + MO Center= 6.8D-01, -4.1D-01, 1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.989011 7 H s 50 -0.917065 11 H s - 22 0.881308 4 H s 24 -0.822980 5 H s - 46 -0.821029 10 C px 8 -0.771600 1 C py - 52 0.713763 12 H s 32 0.609219 6 C py - 37 -0.602023 8 H s 47 0.577528 10 C py + 30 1.561132 6 C s 35 -0.944384 7 H s + 37 -0.927702 8 H s 45 -0.809785 10 C s + 39 0.652083 9 H s 52 0.629256 12 H s + 6 -0.596023 1 C s 24 0.597301 5 H s + 20 0.486896 3 H s 22 -0.427234 4 H s - Vector 26 Occ=0.000000D+00 E= 2.564963D-01 - MO Center= -4.2D-01, 3.1D-02, 3.6D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.987163D-01 + MO Center= -4.5D-01, -3.5D-02, -1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.776135 2 C s 6 -1.191709 1 C s - 7 -1.082811 1 C px 47 0.977982 10 C py - 45 -0.905921 10 C s 30 -0.685901 6 C s - 16 -0.679752 2 C px 52 -0.527626 12 H s - 46 0.492806 10 C px 8 -0.449282 1 C py + 30 0.969162 6 C s 20 -0.882873 3 H s + 22 0.880903 4 H s 9 -0.850459 1 C pz + 50 0.787718 11 H s 48 -0.658584 10 C pz + 39 -0.651442 9 H s 35 -0.609260 7 H s + 37 -0.497915 8 H s 45 -0.441631 10 C s - Vector 27 Occ=0.000000D+00 E= 3.381811D-01 - MO Center= 3.4D-01, 3.7D-02, 4.4D-02, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.042632D-01 + MO Center= -8.3D-01, 4.6D-01, -5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.819165 2 C py 47 1.318943 10 C py - 32 -1.303004 6 C py 45 -1.251443 10 C s - 16 1.198425 2 C px 37 1.192791 8 H s - 7 1.169281 1 C px 35 -1.032768 7 H s - 6 0.994896 1 C s 31 -0.573459 6 C px + 50 1.056029 11 H s 39 -1.033884 9 H s + 20 0.941789 3 H s 22 -0.918666 4 H s + 48 -0.819162 10 C pz 9 0.747440 1 C pz + 47 -0.544780 10 C py 8 0.433729 1 C py + 44 -0.210643 10 C pz 5 0.195754 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.049258D-01 - MO Center= 9.7D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.352319D-01 + MO Center= 2.6D-01, -9.4D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.918846 6 C s 16 2.689433 2 C px - 31 2.362217 6 C px 15 2.281629 2 C s - 17 -1.341390 2 C py 32 -1.311959 6 C py - 8 0.864270 1 C py 46 -0.744130 10 C px - 6 0.553906 1 C s 52 0.555034 12 H s + 52 -1.083383 12 H s 24 1.018966 5 H s + 46 0.880554 10 C px 37 0.769733 8 H s + 35 -0.705269 7 H s 8 0.609857 1 C py + 22 -0.560931 4 H s 50 0.519474 11 H s + 7 -0.507689 1 C px 32 -0.478984 6 C py - Vector 29 Occ=0.000000D+00 E= 6.488497D-01 - MO Center= -5.3D-01, 2.5D-01, -8.1D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.490745D-01 + MO Center= -2.5D-01, 3.1D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.613854 1 C py 47 -0.553834 10 C py - 4 -0.490002 1 C py 46 -0.451220 10 C px - 42 0.392932 10 C px 23 0.351624 5 H s - 51 0.332597 12 H s 27 -0.330818 6 C px - 15 -0.326874 2 C s 9 -0.321085 1 C pz + 15 2.844400 2 C s 6 -1.127586 1 C s + 45 -1.052051 10 C s 7 -0.928027 1 C px + 47 0.919559 10 C py 30 -0.689233 6 C s + 16 -0.601243 2 C px 8 -0.586009 1 C py + 48 -0.515657 10 C pz 18 -0.321414 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447666D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.800193 2 C py 7 1.298214 1 C px + 16 1.265429 2 C px 32 -1.148879 6 C py + 6 1.118087 1 C s 37 1.118725 8 H s + 45 -1.111435 10 C s 47 1.112012 10 C py + 35 -1.090193 7 H s 18 -0.797902 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.356056D-01 + MO Center= 1.0D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.860216 6 C s 16 -2.570110 2 C px + 31 -2.390903 6 C px 15 -2.327486 2 C s + 18 -1.217492 2 C pz 17 1.200666 2 C py + 32 1.167415 6 C py 33 -1.114722 6 C pz + 8 -0.847012 1 C py 46 0.812102 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.491063D-01 + MO Center= -3.7D-01, 8.1D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.617311 10 C px 8 0.570577 1 C py + 42 0.467187 10 C px 4 -0.446443 1 C py + 9 -0.370061 1 C pz 23 0.368384 5 H s + 51 0.356350 12 H s 27 -0.305827 6 C px + 5 0.271660 1 C pz 47 -0.269556 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.917148D-01 + MO Center= -1.4D-01, -2.8D-01, 7.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.964307 1 C px 3 -0.619961 1 C px + 32 -0.610475 6 C py 47 0.551715 10 C py + 46 -0.429938 10 C px 31 -0.414803 6 C px + 16 0.406299 2 C px 48 -0.396885 10 C pz + 43 -0.365851 10 C py 17 0.318375 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014607D-01 + MO Center= 3.2D-01, -2.3D-01, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.575966 6 C pz 47 0.549737 10 C py + 9 0.545075 1 C pz 33 0.485807 6 C pz + 14 -0.438492 2 C pz 48 0.340748 10 C pz + 43 -0.311445 10 C py 16 -0.300511 2 C px + 7 -0.291556 1 C px 13 -0.287102 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.105792D-01 + MO Center= 4.2D-02, 1.8D-01, -8.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.811416 10 C py 16 0.806863 2 C px + 15 -0.704226 2 C s 48 0.632530 10 C pz + 7 0.625057 1 C px 8 0.605847 1 C py + 43 0.535037 10 C py 30 -0.482952 6 C s + 3 -0.472175 1 C px 18 0.467551 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678489D-01 + MO Center= -3.8D-01, 8.6D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.879118 1 C pz 48 -0.882104 10 C pz + 8 0.543410 1 C py 44 0.525221 10 C pz + 5 -0.513327 1 C pz 47 -0.502088 10 C py + 19 0.335088 3 H s 38 -0.334282 9 H s + 4 -0.325527 1 C py 21 -0.312018 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124123D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.825741 6 C pz 29 -0.720347 6 C pz + 32 0.495916 6 C py 28 -0.435862 6 C py + 18 -0.417924 2 C pz 14 0.390986 2 C pz + 17 -0.344349 2 C py 13 0.256614 2 C py + 38 -0.252115 9 H s 19 -0.245612 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.411364D-01 + MO Center= 5.7D-02, -1.6D-01, 6.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037765 2 C py 47 0.799928 10 C py + 7 0.660708 1 C px 13 -0.640958 2 C py + 16 0.614245 2 C px 8 0.479568 1 C py + 48 -0.479038 10 C pz 18 -0.452967 2 C pz + 34 0.399734 7 H s 23 0.388174 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.496970D-01 + MO Center= 1.2D+00, -6.5D-01, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.674664 8 H s 31 0.655536 6 C px + 34 -0.564126 7 H s 7 0.527493 1 C px + 30 0.503531 6 C s 12 -0.495695 2 C px + 27 -0.468500 6 C px 46 0.341092 10 C px + 33 0.310088 6 C pz 16 0.287539 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.993312D-01 + MO Center= -9.1D-02, 5.3D-03, -1.4D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.646652 2 C px 30 -1.378864 6 C s + 18 1.256579 2 C pz 46 -1.020390 10 C px + 9 -0.916223 1 C pz 6 0.782917 1 C s + 45 0.758773 10 C s 8 0.641649 1 C py + 24 0.575923 5 H s 52 0.566920 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.314681D-01 + MO Center= -1.3D-01, -1.9D-02, -9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.104334 10 C pz 8 0.986160 1 C py + 9 0.989348 1 C pz 17 -0.926757 2 C py + 18 -0.920825 2 C pz 16 0.828277 2 C px + 47 0.732933 10 C py 46 -0.657916 10 C px + 50 -0.649897 11 H s 22 -0.642681 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.725103D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.961797 2 C px 30 -0.774836 6 C s + 18 0.522701 2 C pz 38 0.498428 9 H s + 19 0.493514 3 H s 46 -0.494066 10 C px + 21 0.485093 4 H s 49 0.485842 11 H s + 8 0.462249 1 C py 17 -0.463469 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.939096D-01 + MO Center= 1.2D-01, -1.2D-01, 2.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.318846 10 C px 17 -1.050428 2 C py + 8 0.917775 1 C py 52 -0.778988 12 H s + 24 0.772721 5 H s 16 -0.764432 2 C px + 9 -0.734985 1 C pz 6 -0.709192 1 C s + 35 0.703367 7 H s 37 -0.700391 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043059D+00 + MO Center= -7.0D-01, 2.2D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711280 3 H s 18 0.688630 2 C pz + 39 0.642676 9 H s 50 -0.629899 11 H s + 19 -0.584259 3 H s 22 -0.573252 4 H s + 38 -0.570093 9 H s 21 0.541061 4 H s + 49 0.542184 11 H s 14 -0.385211 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053057D+00 + MO Center= 8.8D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.453140 6 C py 35 1.307931 7 H s + 37 -1.275474 8 H s 31 0.923093 6 C px + 46 -0.764450 10 C px 28 -0.723921 6 C py + 33 -0.606926 6 C pz 8 -0.570713 1 C py + 22 0.551452 4 H s 24 -0.510393 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077552D+00 + MO Center= -9.4D-01, 3.4D-01, -6.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.011697 9 H s 20 1.005425 3 H s + 50 0.910673 11 H s 22 -0.895288 4 H s + 38 0.631676 9 H s 19 -0.613934 3 H s + 9 0.583354 1 C pz 48 -0.559335 10 C pz + 49 -0.540771 11 H s 21 0.531781 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087141D+00 + MO Center= -1.4D-01, -1.6D-01, 8.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.811705 5 H s 51 -0.725166 12 H s + 24 -0.629495 5 H s 32 -0.592194 6 C py + 52 0.526395 12 H s 17 -0.494436 2 C py + 31 -0.452176 6 C px 46 0.445363 10 C px + 16 -0.407428 2 C px 7 -0.399254 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110471D+00 + MO Center= 3.6D-01, -1.4D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.943916 12 H s 24 0.924689 5 H s + 51 -0.792337 12 H s 23 -0.720751 5 H s + 31 0.674227 6 C px 37 -0.656663 8 H s + 35 -0.604828 7 H s 27 -0.415633 6 C px + 30 0.391399 6 C s 6 -0.358518 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146019D+00 + MO Center= -6.7D-01, 3.2D-01, -3.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.855035 12 H s 8 0.801740 1 C py + 47 0.771486 10 C py 24 0.763282 5 H s + 46 0.634557 10 C px 45 0.581075 10 C s + 6 -0.542201 1 C s 50 -0.505279 11 H s + 21 -0.500478 4 H s 49 0.496984 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167340D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739384 2 C px 30 -1.658999 6 C s + 31 1.393100 6 C px 17 -1.347294 2 C py + 18 1.322335 2 C pz 15 0.717368 2 C s + 35 -0.720523 7 H s 37 -0.718546 8 H s + 6 0.687032 1 C s 45 0.686316 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423855D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291512 6 C s 26 -1.248932 6 C s + 11 -0.931117 2 C s 15 0.903608 2 C s + 16 -0.804610 2 C px 37 -0.616026 8 H s + 35 -0.598034 7 H s 41 -0.543314 10 C s + 2 -0.539694 1 C s 45 0.526753 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512216D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.087121 2 C py 32 -2.203092 6 C py + 16 2.187532 2 C px 31 -1.428019 6 C px + 45 -1.424557 10 C s 18 -1.347755 2 C pz + 6 1.337731 1 C s 33 0.982532 6 C pz + 7 0.858522 1 C px 35 -0.764621 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742184D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.722467 6 C s 6 -1.961115 1 C s + 45 -1.857042 10 C s 15 -1.783838 2 C s + 16 -1.726582 2 C px 26 -1.310017 6 C s + 41 0.959592 10 C s 2 0.929973 1 C s + 31 -0.911760 6 C px 18 -0.726312 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911520D+00 + MO Center= 4.5D-02, -8.1D-02, 2.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.939346 2 C s 45 -2.736921 10 C s + 6 -2.624381 1 C s 30 -2.186326 6 C s + 11 -1.624746 2 C s 41 0.972335 10 C s + 2 0.935367 1 C s 7 -0.601550 1 C px + 31 0.573854 6 C px 52 0.498787 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034868D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.096633 1 C s 45 -3.985357 10 C s + 17 2.205660 2 C py 16 1.604775 2 C px + 2 -1.510690 1 C s 41 1.472942 10 C s + 18 -0.963307 2 C pz 32 -0.869795 6 C py + 7 0.758828 1 C px 47 0.712434 10 C py center of mass -------------- - x = 0.03129704 y = -0.01615989 z = 0.14335668 + x = 0.16366296 y = -0.23711735 z = 0.08692334 moments of inertia (a.u.) ------------------ - 195.187993716992 -13.805710017733 -6.100562579005 - -13.805710017733 221.855885834398 42.884101631808 - -6.100562579005 42.884101631808 368.958873918494 + 215.522037190392 -22.428473079371 -23.554623675170 + -22.428473079371 251.339372583932 78.807758582667 + -23.554623675170 78.807758582667 341.757927251162 Multipole analysis of the density --------------------------------- @@ -128918,19 +220898,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.208884 -0.104505 -0.104505 0.000126 - 1 0 1 0 0.011950 0.153346 0.153346 -0.294743 - 1 0 0 1 -0.130787 -1.937419 -1.937419 3.744052 + 1 1 0 0 -0.159000 -2.119433 -2.119433 4.079866 + 1 0 1 0 0.063863 3.552670 3.552670 -7.041477 + 1 0 0 1 -0.105122 -1.087786 -1.087786 2.070449 - 2 2 0 0 -19.106844 -73.590144 -73.590144 128.073443 - 2 1 1 0 0.341575 -4.776589 -4.776589 9.894753 - 2 1 0 1 -0.326792 -1.720908 -1.720908 3.115024 - 2 0 2 0 -19.318446 -65.308935 -65.308935 111.299423 - 2 0 1 1 0.159664 13.227238 13.227238 -26.294812 - 2 0 0 2 -21.257471 -20.113689 -20.113689 18.969906 + 2 2 0 0 -19.101129 -71.101342 -71.101342 123.101554 + 2 1 1 0 0.272577 -6.896241 -6.896241 14.065059 + 2 1 0 1 0.170415 -7.134729 -7.134729 14.439872 + 2 0 2 0 -19.393468 -60.977249 -60.977249 102.561030 + 2 0 1 1 -0.795045 24.707548 24.707548 -50.210142 + 2 0 0 2 -20.414127 -31.950608 -31.950608 43.487089 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -128951,28 +220992,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.419637 -1.325297 0.320091 -0.002100 0.002990 -0.006401 - 2 C 0.161061 -0.067214 0.451545 -0.002725 0.008999 -0.017669 - 3 H -2.964224 -1.819070 -1.637572 -0.005809 -0.002703 -0.003408 - 4 H -3.914086 -0.080248 1.039211 -0.002112 0.001700 -0.003164 - 5 H -2.346101 -3.058265 1.419821 0.005481 0.005408 -0.002240 - 6 C 2.375654 -1.267464 0.569284 0.001427 0.002006 -0.018276 - 7 H 2.498002 -3.215500 1.130410 -0.003826 0.008092 0.002948 - 8 H 4.104797 -0.189007 0.244904 0.000194 0.006295 -0.004495 - 9 H 0.427435 1.328072 -2.375578 0.019593 -0.062154 0.022316 - 10 C 0.177638 2.557689 -0.624716 -0.005756 0.014170 0.011201 - 11 H -1.484723 3.719893 -0.095168 -0.004876 0.010710 0.019734 - 12 H 1.910722 3.633100 -0.279202 0.000510 0.004486 -0.000547 + 1 C -2.249219 -1.561957 0.361261 -0.000104 0.000245 0.000263 + 2 C 0.320711 -0.308254 0.203067 -0.000351 0.000083 0.000833 + 3 H -2.919867 -2.012411 -1.550496 0.000838 0.000646 0.000009 + 4 H -3.643540 -0.281002 1.211107 -0.000517 0.000126 -0.000467 + 5 H -2.184491 -3.306709 1.466790 -0.000129 0.000099 -0.000175 + 6 C 2.414470 -1.315099 1.184783 -0.000220 -0.000035 0.000526 + 7 H 2.414897 -3.107825 2.184138 0.001255 -0.000684 -0.000328 + 8 H 4.230548 -0.383093 0.978338 -0.000429 0.000104 -0.000788 + 9 H -0.166838 1.780905 -3.254527 0.000225 -0.000554 0.000286 + 10 C 0.364624 2.144358 -1.281031 -0.000247 -0.000258 0.000285 + 11 H -0.997189 3.509736 -0.516653 0.000145 0.000454 -0.000622 + 12 H 2.242830 3.004634 -1.256722 -0.000467 -0.000227 0.000177 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.32154189258424 + neb: final energy -156.37301600978498 neb: running bead 8 NWChem DFT Module @@ -128982,6 +221023,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -128998,9 +221049,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -129029,7 +221080,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -129041,317 +221092,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 916.0 - Time prior to 1st pass: 916.0 + Time after variat. SCF: 144.2 + Time prior to 1st pass: 144.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.927D+05 #integrals = 8.818D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3608817828 -2.76D+02 1.10D-04 2.80D-05 916.8 - d= 0,ls=0.0,diis 2 -156.3608883652 -6.58D-06 2.10D-05 3.64D-07 917.1 - d= 0,ls=0.0,diis 3 -156.3608884085 -4.33D-08 9.10D-06 3.62D-07 917.4 - d= 0,ls=0.0,diis 4 -156.3608884538 -4.53D-08 2.53D-06 1.64D-08 917.7 - d= 0,ls=0.0,diis 5 -156.3608884555 -1.64D-09 1.03D-06 4.20D-09 918.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3608884561 -5.62D-10 1.69D-07 5.18D-11 918.3 - d= 0,ls=0.0,diis 7 -156.3608884561 -8.24D-12 6.51D-08 3.59D-12 918.6 + d= 0,ls=0.0,diis 1 -156.3731352741 -2.76D+02 2.00D-05 9.25D-07 144.2 + d= 0,ls=0.0,diis 2 -156.3731354592 -1.85D-07 1.16D-05 1.51D-07 144.3 + d= 0,ls=0.0,diis 3 -156.3731354470 1.21D-08 7.12D-06 2.45D-07 144.3 - Total DFT energy = -156.360888456063 - One electron energy = -446.034456857663 - Coulomb energy = 194.291623392603 - Exchange-Corr. energy = -24.599843469694 - Nuclear repulsion energy = 119.981788478690 + Total DFT energy = -156.373135447045 + One electron energy = -444.579109446652 + Coulomb energy = 193.555315209891 + Exchange-Corr. energy = -24.589202730882 + Nuclear repulsion energy = 119.239861520597 - Numeric. integr. density = 31.999981619548 + Numeric. integr. density = 31.999995251640 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009840D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.013007D+01 + MO Center= 1.7D-01, -1.7D-01, 1.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985200 6 C s + 10 0.985519 2 C s 11 0.109944 2 C s + 15 -0.094806 2 C s 30 0.033009 6 C s - Vector 5 Occ=2.000000D+00 E=-8.090334D-01 - MO Center= 6.1D-02, 5.1D-02, 3.8D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011309D+01 + MO Center= -8.5D-01, -3.5D-01, -2.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.341193 2 C s 45 0.252984 10 C s - 6 0.221130 1 C s 30 0.184995 6 C s - 11 0.168265 2 C s 10 -0.162091 2 C s + 1 0.858424 1 C s 40 -0.486189 10 C s + 2 0.099073 1 C s 6 -0.086167 1 C s + 41 -0.057435 10 C s 45 0.053389 10 C s - Vector 6 Occ=2.000000D+00 E=-6.916793D-01 - MO Center= -7.4D-01, -1.3D-01, 1.2D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011250D+01 + MO Center= -1.4D-01, 6.6D-01, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.537419 1 C s 45 -0.351900 10 C s - 1 -0.176198 1 C s 2 0.166810 1 C s + 40 0.857826 10 C s 1 0.485152 1 C s + 41 0.096748 10 C s 45 -0.078013 10 C s + 2 0.053402 1 C s 6 -0.039754 1 C s + 10 0.026934 2 C s - Vector 7 Occ=2.000000D+00 E=-6.768287D-01 - MO Center= 5.0D-01, 1.3D-01, 3.4D-02, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.010174D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413130 6 C s 45 -0.401958 10 C s - 26 0.169074 6 C s 25 -0.161546 6 C s + 25 0.985090 6 C s 26 0.106428 6 C s + 30 -0.080911 6 C s 15 0.025160 2 C s - Vector 8 Occ=2.000000D+00 E=-5.172334D-01 - MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.028539D-01 + MO Center= 1.2D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476894 2 C s 30 -0.285409 6 C s - 45 -0.202935 10 C s 6 -0.185617 1 C s - 27 -0.184350 6 C px 43 -0.156444 10 C py + 15 0.332995 2 C s 6 0.240035 1 C s + 45 0.239212 10 C s 30 0.198873 6 C s + 11 0.171706 2 C s 10 -0.162012 2 C s + 26 0.113428 6 C s 25 -0.102755 6 C s + 1 -0.099592 1 C s 40 -0.099895 10 C s - Vector 9 Occ=2.000000D+00 E=-4.527243D-01 - MO Center= 2.9D-01, -9.2D-02, 1.3D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.901186D-01 + MO Center= -4.8D-01, 7.3D-02, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.241584 6 C py 3 -0.158647 1 C px - 34 -0.158501 7 H s 32 0.150729 6 C py + 6 0.475512 1 C s 45 -0.447745 10 C s + 1 -0.155857 1 C s 2 0.147378 1 C s + 40 0.146637 10 C s 41 -0.138436 10 C s + 13 -0.106000 2 C py 23 0.095278 5 H s + 51 -0.091315 12 H s 19 0.087802 3 H s - Vector 10 Occ=2.000000D+00 E=-4.442955D-01 - MO Center= 8.7D-02, -4.8D-03, 9.8D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786543D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.200052 1 C py 27 0.195053 6 C px - 12 -0.163430 2 C px 42 -0.162326 10 C px - 43 -0.154767 10 C py 23 -0.151565 5 H s - 51 -0.152104 12 H s + 30 0.416586 6 C s 45 -0.314048 10 C s + 6 -0.268685 1 C s 26 0.172817 6 C s + 25 -0.163889 6 C s 12 0.158496 2 C px + 40 0.102598 10 C s 41 -0.098553 10 C s + 34 0.095271 7 H s 36 0.094419 8 H s - Vector 11 Occ=2.000000D+00 E=-4.356534D-01 - MO Center= -4.0D-01, 3.2D-01, -2.0D-01, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.207027D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.244521 10 C pz 38 -0.177172 9 H s - 48 0.172782 10 C pz 5 0.161147 1 C pz - 39 -0.158942 9 H s + 15 0.463876 2 C s 30 -0.282845 6 C s + 6 -0.187402 1 C s 45 -0.185172 10 C s + 27 -0.177645 6 C px 3 0.140020 1 C px + 43 -0.140062 10 C py 11 0.138842 2 C s + 10 -0.134539 2 C s 34 -0.127290 7 H s - Vector 12 Occ=2.000000D+00 E=-3.875744D-01 - MO Center= -9.2D-01, -2.3D-02, -2.4D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.515393D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.311895 1 C pz 9 0.248971 1 C pz - 19 -0.210200 3 H s 20 -0.197658 3 H s - 44 -0.185040 10 C pz + 28 0.217473 6 C py 3 -0.174121 1 C px + 13 0.158274 2 C py 34 -0.147735 7 H s + 32 0.140410 6 C py 36 0.139666 8 H s + 27 0.137219 6 C px 12 0.121888 2 C px + 42 0.122375 10 C px 35 -0.119074 7 H s - Vector 13 Occ=2.000000D+00 E=-3.718350D-01 - MO Center= -3.1D-01, -3.6D-01, 2.5D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.436728D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.221736 1 C py 27 -0.200582 6 C px - 3 -0.186988 1 C px 8 0.178615 1 C py - 21 0.171072 4 H s 23 -0.171399 5 H s - 22 0.167672 4 H s 24 -0.158261 5 H s - 36 -0.154784 8 H s 37 -0.152490 8 H s + 4 0.197561 1 C py 12 -0.187357 2 C px + 27 0.187646 6 C px 42 -0.186415 10 C px + 23 -0.153739 5 H s 51 -0.147504 12 H s + 8 0.141457 1 C py 46 -0.137069 10 C px + 30 0.124663 6 C s 16 -0.123823 2 C px - Vector 14 Occ=2.000000D+00 E=-3.612836D-01 - MO Center= 6.4D-02, 7.2D-01, -8.2D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.298593D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.273446 10 C px 12 -0.239382 2 C px - 46 0.225414 10 C px 51 0.184757 12 H s - 52 0.185307 12 H s 3 0.178800 1 C px - 27 0.165056 6 C px 50 -0.159357 11 H s - 49 -0.151027 11 H s + 5 0.211752 1 C pz 44 0.211481 10 C pz + 9 0.155837 1 C pz 48 0.156210 10 C pz + 38 -0.140017 9 H s 19 -0.138979 3 H s + 14 0.134704 2 C pz 21 0.135211 4 H s + 49 0.134119 11 H s 39 -0.129059 9 H s - Vector 15 Occ=2.000000D+00 E=-3.300734D-01 - MO Center= 1.9D-01, -3.9D-02, 8.3D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.841170D-01 + MO Center= -7.3D-01, 2.5D-01, -3.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.280418 2 C py 43 -0.233003 10 C py - 17 0.193991 2 C py 47 -0.179480 10 C py - 4 -0.171259 1 C py 28 -0.168421 6 C py - 44 0.165454 10 C pz 35 0.164338 7 H s - 3 -0.151926 1 C px + 5 0.239545 1 C pz 44 -0.234904 10 C pz + 9 0.191696 1 C pz 48 -0.187688 10 C pz + 38 0.166967 9 H s 19 -0.164403 3 H s + 21 0.158505 4 H s 49 -0.155661 11 H s + 39 0.151903 9 H s 20 -0.149327 3 H s - Vector 16 Occ=2.000000D+00 E=-2.371631D-01 - MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.692371D-01 + MO Center= 5.1D-02, -9.4D-02, 3.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.367144 6 C pz 29 0.339501 6 C pz - 18 0.318251 2 C pz 14 0.299395 2 C pz + 42 0.245203 10 C px 4 0.196278 1 C py + 46 0.192955 10 C px 51 0.174373 12 H s + 23 -0.173323 5 H s 24 -0.163979 5 H s + 52 0.164538 12 H s 8 0.154777 1 C py + 28 -0.153932 6 C py 5 -0.129149 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.290366D-02 - MO Center= 4.4D-01, -2.8D-01, 1.7D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.650443D-01 + MO Center= -8.1D-02, -2.4D-02, -3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.606636 6 C pz 18 0.586238 2 C pz - 20 0.405125 3 H s 14 0.359439 2 C pz - 39 0.353194 9 H s 29 -0.315359 6 C pz - 17 0.175758 2 C py 32 -0.164499 6 C py - 6 -0.162860 1 C s 9 0.155009 1 C pz + 12 0.229140 2 C px 27 -0.205782 6 C px + 3 -0.203883 1 C px 42 -0.180398 10 C px + 7 -0.157420 1 C px 46 -0.154495 10 C px + 16 0.144156 2 C px 50 0.115535 11 H s + 31 -0.113222 6 C px 22 0.111369 4 H s - Vector 18 Occ=0.000000D+00 E= 1.171177D-01 - MO Center= -3.5D-01, 2.8D-01, -1.1D-01, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.341879D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.244090 1 C s 45 1.181398 10 C s - 22 -0.731052 4 H s 50 -0.660793 11 H s - 39 -0.639866 9 H s 52 -0.618841 12 H s - 24 -0.607096 5 H s 30 0.588382 6 C s - 20 -0.578922 3 H s 37 -0.561064 8 H s + 13 0.227712 2 C py 43 -0.219384 10 C py + 3 -0.203716 1 C px 47 -0.171434 10 C py + 12 0.157179 2 C px 17 0.156994 2 C py + 7 -0.156202 1 C px 35 0.153358 7 H s + 37 -0.153512 8 H s 4 -0.151344 1 C py - Vector 19 Occ=0.000000D+00 E= 1.587258D-01 - MO Center= 2.2D-02, 5.2D-01, -1.1D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.416598D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.941921 12 H s 46 -0.813612 10 C px - 24 0.710448 5 H s 50 -0.707338 11 H s - 37 0.686776 8 H s 22 -0.647182 4 H s - 39 -0.582635 9 H s 30 -0.499118 6 C s - 7 -0.483514 1 C px 8 0.473874 1 C py + 33 0.325897 6 C pz 29 0.300535 6 C pz + 18 0.267123 2 C pz 14 0.262899 2 C pz + 32 0.185038 6 C py 28 0.171361 6 C py + 13 0.155693 2 C py 17 0.154657 2 C py + 20 0.126470 3 H s 39 0.127096 9 H s - Vector 20 Occ=0.000000D+00 E= 1.690538D-01 - MO Center= 3.5D-01, -5.9D-01, 3.1D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.557211D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.155813 7 H s 32 0.767264 6 C py - 24 0.728497 5 H s 37 -0.704886 8 H s - 8 0.636957 1 C py 50 0.505321 11 H s - 22 -0.379251 4 H s 48 -0.373399 10 C pz - 52 -0.360241 12 H s 46 0.352539 10 C px + 33 -0.549222 6 C pz 18 0.522582 2 C pz + 14 0.319251 2 C pz 32 -0.314258 6 C py + 17 0.311432 2 C py 29 -0.293876 6 C pz + 39 0.276710 9 H s 20 0.273882 3 H s + 22 -0.249299 4 H s 50 -0.242530 11 H s - Vector 21 Occ=0.000000D+00 E= 1.790635D-01 - MO Center= 2.3D-02, -1.5D-01, -2.0D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.199075D-01 + MO Center= -1.9D-01, 2.9D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.047626 6 C s 37 -0.883829 8 H s - 20 0.782937 3 H s 39 0.759885 9 H s - 24 0.673754 5 H s 6 -0.618179 1 C s - 50 -0.588406 11 H s 8 0.580223 1 C py - 22 -0.545751 4 H s 45 -0.519071 10 C s + 6 1.244435 1 C s 45 1.231391 10 C s + 52 -0.695118 12 H s 24 -0.681194 5 H s + 30 0.659587 6 C s 22 -0.635410 4 H s + 20 -0.626177 3 H s 50 -0.628173 11 H s + 39 -0.616657 9 H s 37 -0.536827 8 H s - Vector 22 Occ=0.000000D+00 E= 1.834650D-01 - MO Center= -7.9D-01, 2.9D-01, -3.2D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.580241D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.756022 1 C s 45 -1.564019 10 C s - 39 1.012456 9 H s 22 -0.901868 4 H s - 20 -0.788370 3 H s 24 -0.677940 5 H s - 52 0.658570 12 H s 50 0.533953 11 H s - 48 0.374303 10 C pz 7 -0.285027 1 C px + 52 0.826483 12 H s 46 -0.807808 10 C px + 24 0.744856 5 H s 50 -0.685448 11 H s + 39 -0.662398 9 H s 22 -0.655551 4 H s + 20 -0.605500 3 H s 37 0.535880 8 H s + 8 0.508389 1 C py 7 -0.445845 1 C px - Vector 23 Occ=0.000000D+00 E= 2.033672D-01 - MO Center= 1.4D-01, -4.6D-02, 1.3D-01, r^2= 6.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.662138D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.380451 6 C s 35 -0.912309 7 H s - 45 -0.878455 10 C s 9 -0.702532 1 C pz - 20 -0.703677 3 H s 37 -0.694884 8 H s - 52 0.687580 12 H s 50 0.672083 11 H s - 22 0.634779 4 H s 48 -0.571260 10 C pz + 35 1.010826 7 H s 37 -0.899727 8 H s + 32 0.661130 6 C py 24 0.575805 5 H s + 6 0.549950 1 C s 45 -0.549789 10 C s + 8 0.529831 1 C py 52 -0.429814 12 H s + 22 -0.416009 4 H s 20 -0.412759 3 H s - Vector 24 Occ=0.000000D+00 E= 2.083813D-01 - MO Center= -8.6D-01, 3.2D-01, -3.8D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.833172D-01 + MO Center= -5.9D-01, 1.2D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.110700 3 H s 9 0.965468 1 C pz - 39 -0.936838 9 H s 50 0.915407 11 H s - 48 -0.787487 10 C pz 22 -0.664625 4 H s - 24 -0.577472 5 H s 45 -0.496490 10 C s - 52 0.486500 12 H s 47 -0.400443 10 C py + 6 1.668469 1 C s 45 -1.602587 10 C s + 24 -0.862487 5 H s 39 0.777167 9 H s + 52 0.776828 12 H s 20 -0.771199 3 H s + 22 -0.733371 4 H s 50 0.727975 11 H s + 7 -0.304073 1 C px 47 -0.298627 10 C py - Vector 25 Occ=0.000000D+00 E= 2.328479D-01 - MO Center= 2.2D-02, 4.6D-02, 2.5D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.934114D-01 + MO Center= 8.2D-01, -5.0D-01, 2.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.940372 5 H s 52 -0.915496 12 H s - 35 -0.860806 7 H s 46 0.850472 10 C px - 22 -0.807620 4 H s 8 0.795272 1 C py - 50 0.791676 11 H s 37 0.638571 8 H s - 15 -0.619690 2 C s 45 0.571625 10 C s + 30 1.657298 6 C s 35 -0.997908 7 H s + 37 -0.974850 8 H s 45 -0.816034 10 C s + 6 -0.660395 1 C s 52 0.659316 12 H s + 24 0.637457 5 H s 39 0.555165 9 H s + 20 0.426624 3 H s 8 0.376794 1 C py - Vector 26 Occ=0.000000D+00 E= 2.573488D-01 - MO Center= -3.5D-01, 8.5D-02, -4.9D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.981197D-01 + MO Center= -5.6D-01, 9.3D-02, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.816641 2 C s 6 -1.128995 1 C s - 7 -1.051597 1 C px 45 -1.026119 10 C s - 47 1.007749 10 C py 30 -0.741137 6 C s - 16 -0.635918 2 C px 52 -0.461671 12 H s - 8 -0.457906 1 C py 46 0.450799 10 C px + 22 -0.903019 4 H s 20 0.886809 3 H s + 9 0.849636 1 C pz 50 -0.848725 11 H s + 30 -0.809288 6 C s 39 0.742040 9 H s + 48 0.722133 10 C pz 35 0.505215 7 H s + 47 0.434057 10 C py 37 0.423871 8 H s - Vector 27 Occ=0.000000D+00 E= 3.437541D-01 - MO Center= 2.8D-01, 2.4D-02, 4.3D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.041059D-01 + MO Center= -8.7D-01, 4.2D-01, -5.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.858308 2 C py 32 -1.297771 6 C py - 47 1.267165 10 C py 7 1.230979 1 C px - 16 1.235188 2 C px 37 1.181729 8 H s - 45 -1.177739 10 C s 35 -1.041008 7 H s - 6 1.034374 1 C s 31 -0.597264 6 C px + 50 1.034039 11 H s 39 -1.020316 9 H s + 20 0.963298 3 H s 22 -0.945470 4 H s + 48 -0.811924 10 C pz 9 0.768468 1 C pz + 47 -0.521284 10 C py 8 0.448374 1 C py + 44 -0.209243 10 C pz 5 0.200589 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.178858D-01 - MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353368D-01 + MO Center= 2.6D-01, -1.3D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.940878 6 C s 16 2.733628 2 C px - 31 2.441460 6 C px 15 2.293978 2 C s - 17 -1.360705 2 C py 32 -1.335090 6 C py - 8 0.907329 1 C py 46 -0.765907 10 C px - 52 0.577920 12 H s 6 0.559499 1 C s + 52 -1.075959 12 H s 24 1.028769 5 H s + 46 0.880679 10 C px 37 0.765202 8 H s + 35 -0.716703 7 H s 8 0.599286 1 C py + 22 -0.538366 4 H s 7 -0.521723 1 C px + 50 0.509351 11 H s 32 -0.482888 6 C py - Vector 29 Occ=0.000000D+00 E= 6.524386D-01 - MO Center= -4.5D-01, 1.6D-01, -3.2D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.489727D-01 + MO Center= -2.4D-01, 8.3D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.579248 1 C py 46 -0.484010 10 C px - 4 -0.465767 1 C py 47 -0.416306 10 C py - 42 0.397778 10 C px 27 -0.379141 6 C px - 23 0.370365 5 H s 51 0.334064 12 H s - 7 -0.290598 1 C px 21 -0.291733 4 H s + 15 2.843820 2 C s 6 -1.116431 1 C s + 45 -1.060868 10 C s 47 0.926702 10 C py + 7 -0.917290 1 C px 30 -0.690298 6 C s + 16 -0.598802 2 C px 8 -0.594642 1 C py + 48 -0.516003 10 C pz 18 -0.311385 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447742D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.803924 2 C py 7 1.300011 1 C px + 16 1.266200 2 C px 32 -1.147316 6 C py + 6 1.120068 1 C s 37 1.115218 8 H s + 45 -1.115321 10 C s 47 1.112239 10 C py + 35 -1.094468 7 H s 18 -0.798530 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.360217D-01 + MO Center= 1.0D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857588 6 C s 16 -2.558526 2 C px + 31 -2.386525 6 C px 15 -2.330703 2 C s + 18 -1.230332 2 C pz 17 1.202502 2 C py + 32 1.156214 6 C py 33 -1.136462 6 C pz + 8 -0.843182 1 C py 46 0.812288 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489302D-01 + MO Center= -3.7D-01, 8.5D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623097 10 C px 8 0.575362 1 C py + 42 0.469624 10 C px 4 -0.449869 1 C py + 9 -0.365770 1 C pz 23 0.366522 5 H s + 51 0.357891 12 H s 27 -0.300085 6 C px + 5 0.270512 1 C pz 47 -0.266003 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.920352D-01 + MO Center= -1.0D-01, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.942641 1 C px 32 -0.608802 6 C py + 3 -0.602805 1 C px 47 0.583478 10 C py + 31 -0.418779 6 C px 46 -0.416812 10 C px + 48 -0.413697 10 C pz 43 -0.386558 10 C py + 16 0.371731 2 C px 17 0.337968 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017750D-01 + MO Center= 3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.567533 6 C pz 9 0.534228 1 C pz + 33 0.486525 6 C pz 47 0.465666 10 C py + 14 -0.454733 2 C pz 48 0.399854 10 C pz + 13 -0.289489 2 C py 5 -0.267517 1 C pz + 32 0.262990 6 C py 43 -0.259704 10 C py + + Vector 32 Occ=0.000000D+00 E= 7.102863D-01 + MO Center= -5.6D-03, 1.4D-01, -8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.845015 2 C px 47 -0.838345 10 C py + 15 -0.715277 2 C s 7 0.677398 1 C px + 8 0.598292 1 C py 48 0.589628 10 C pz + 43 0.548185 10 C py 3 -0.506737 1 C px + 30 -0.501359 6 C s 18 0.468646 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679547D-01 + MO Center= -3.7D-01, 8.2D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882239 1 C pz 48 -0.882711 10 C pz + 8 0.536924 1 C py 44 0.522050 10 C pz + 5 -0.514938 1 C pz 47 -0.509286 10 C py + 19 0.330752 3 H s 38 -0.329672 9 H s + 4 -0.318729 1 C py 21 -0.315925 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127514D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.830074 6 C pz 29 -0.722471 6 C pz + 32 0.496084 6 C py 18 -0.448236 2 C pz + 28 -0.434028 6 C py 14 0.402775 2 C pz + 17 -0.329646 2 C py 13 0.254714 2 C py + 38 -0.250250 9 H s 19 -0.244264 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.416864D-01 + MO Center= 2.1D-02, -1.3D-01, 4.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.039773 2 C py 47 0.805358 10 C py + 7 0.680654 1 C px 16 0.643882 2 C px + 13 -0.636310 2 C py 8 0.491216 1 C py + 48 -0.472111 10 C pz 18 -0.457242 2 C pz + 23 0.392186 5 H s 51 -0.374977 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.493215D-01 + MO Center= 1.2D+00, -6.7D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675480 8 H s 31 0.660352 6 C px + 34 -0.584842 7 H s 30 0.513124 6 C s + 7 0.493599 1 C px 12 -0.476259 2 C px + 27 -0.471734 6 C px 46 0.334737 10 C px + 33 0.314001 6 C pz 32 -0.267784 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.001803D-01 + MO Center= -9.9D-02, -2.1D-03, -3.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.722115 2 C px 30 -1.429427 6 C s + 18 1.153617 2 C pz 46 -1.085145 10 C px + 9 -0.835129 1 C pz 6 0.797866 1 C s + 45 0.777360 10 C s 8 0.717393 1 C py + 17 -0.654317 2 C py 24 0.592055 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305775D-01 + MO Center= -1.3D-01, -2.3D-02, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.160661 10 C pz 9 1.080545 1 C pz + 18 -1.037361 2 C pz 8 0.912385 1 C py + 17 -0.876151 2 C py 47 0.740897 10 C py + 16 0.657169 2 C px 50 -0.620296 11 H s + 22 -0.614670 4 H s 46 -0.540115 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.723404D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962144 2 C px 30 -0.772364 6 C s + 18 0.509150 2 C pz 46 -0.499002 10 C px + 38 0.496486 9 H s 19 0.492613 3 H s + 21 0.486850 4 H s 49 0.487835 11 H s + 17 -0.464276 2 C py 8 0.458874 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938697D-01 + MO Center= 1.1D-01, -1.3D-01, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.322489 10 C px 17 -1.052041 2 C py + 8 0.926340 1 C py 52 -0.776632 12 H s + 24 0.772670 5 H s 16 -0.756165 2 C px + 9 -0.722961 1 C pz 6 -0.707661 1 C s + 35 0.700530 7 H s 37 -0.698941 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043424D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697142 3 H s 18 0.683974 2 C pz + 39 0.640006 9 H s 50 -0.635741 11 H s + 22 -0.601385 4 H s 19 -0.581561 3 H s + 38 -0.567521 9 H s 21 0.551843 4 H s + 49 0.549697 11 H s 14 -0.384512 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053071D+00 + MO Center= 9.2D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.456578 6 C py 35 1.313389 7 H s + 37 -1.291547 8 H s 31 0.951221 6 C px + 46 -0.762803 10 C px 28 -0.725197 6 C py + 33 -0.618335 6 C pz 8 -0.562171 1 C py + 24 -0.507742 5 H s 22 0.503349 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077411D+00 + MO Center= -9.7D-01, 3.6D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.998444 9 H s 20 0.992112 3 H s + 50 0.929482 11 H s 22 -0.916534 4 H s + 38 0.619329 9 H s 19 -0.604550 3 H s + 9 0.587404 1 C pz 48 -0.570244 10 C pz + 49 -0.557320 11 H s 21 0.549050 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086618D+00 + MO Center= -1.1D-01, -1.2D-01, 4.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.797949 5 H s 51 -0.741298 12 H s + 24 -0.613993 5 H s 32 -0.581572 6 C py + 52 0.546379 12 H s 17 -0.504604 2 C py + 46 0.442227 10 C px 31 -0.433005 6 C px + 16 -0.399091 2 C px 7 -0.388040 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110272D+00 + MO Center= 3.4D-01, -1.7D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.943282 12 H s 24 0.934162 5 H s + 51 -0.782812 12 H s 23 -0.737509 5 H s + 31 0.666433 6 C px 37 -0.647469 8 H s + 35 -0.606436 7 H s 27 -0.412735 6 C px + 30 0.394038 6 C s 6 -0.344386 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145259D+00 + MO Center= -6.7D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.848178 12 H s 8 0.803654 1 C py + 24 0.778033 5 H s 47 0.756405 10 C py + 46 0.634117 10 C px 45 0.571847 10 C s + 6 -0.543537 1 C s 21 -0.494057 4 H s + 49 0.491697 11 H s 50 -0.490502 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167266D+00 + MO Center= 2.5D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738606 2 C px 30 -1.657027 6 C s + 31 1.395345 6 C px 17 -1.336872 2 C py + 18 1.336396 2 C pz 35 -0.725825 7 H s + 37 -0.724275 8 H s 15 0.717817 2 C s + 6 0.681926 1 C s 45 0.682996 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423558D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288376 6 C s 26 -1.248593 6 C s + 11 -0.931123 2 C s 15 0.904123 2 C s + 16 -0.796927 2 C px 37 -0.613930 8 H s + 35 -0.600840 7 H s 2 -0.540408 1 C s + 41 -0.542952 10 C s 45 0.523116 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513582D+00 + MO Center= 6.4D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.093109 2 C py 16 2.183705 2 C px + 32 -2.193567 6 C py 31 -1.451212 6 C px + 45 -1.410777 10 C s 18 -1.355157 2 C pz + 6 1.348221 1 C s 33 0.977188 6 C pz + 7 0.863179 1 C px 35 -0.756418 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742353D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.730326 6 C s 6 -1.942045 1 C s + 45 -1.866610 10 C s 15 -1.793337 2 C s + 16 -1.703997 2 C px 26 -1.311981 6 C s + 41 0.954096 10 C s 2 0.931969 1 C s + 31 -0.929181 6 C px 18 -0.752624 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912036D+00 + MO Center= 4.2D-02, -8.8D-02, 1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938177 2 C s 45 -2.723685 10 C s + 6 -2.644308 1 C s 30 -2.182587 6 C s + 11 -1.623239 2 C s 41 0.968839 10 C s + 2 0.943440 1 C s 7 -0.604977 1 C px + 31 0.575627 6 C px 52 0.499591 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034488D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.087233 1 C s 45 -4.008090 10 C s + 17 2.223184 2 C py 16 1.600997 2 C px + 2 -1.504599 1 C s 41 1.477827 10 C s + 18 -0.973762 2 C pz 32 -0.870632 6 C py + 7 0.758598 1 C px 47 0.718028 10 C py center of mass -------------- - x = 0.01970900 y = 0.00029243 z = 0.11370932 + x = 0.16524781 y = -0.23903372 z = 0.08333441 moments of inertia (a.u.) ------------------ - 200.378032767123 -13.699795137143 -8.907807114410 - -13.699795137143 224.872358086513 49.192975731510 - -8.907807114410 49.192975731510 369.404433364546 + 216.019360327200 -22.655348698115 -23.720508637407 + -22.655348698115 251.154635152428 78.975212062087 + -23.720508637407 78.975212062087 341.567822035478 Multipole analysis of the density --------------------------------- @@ -129360,19 +221666,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.174397 0.162770 0.162770 -0.499938 - 1 0 1 0 0.037683 -0.216011 -0.216011 0.469706 - 1 0 0 1 -0.169607 -1.435890 -1.435890 2.702174 + 1 1 0 0 -0.160202 -2.140754 -2.140754 4.121307 + 1 0 1 0 0.068421 3.580765 3.580765 -7.093109 + 1 0 0 1 -0.096864 -1.045902 -1.045902 1.994941 - 2 2 0 0 -19.037710 -73.276488 -73.276488 127.515266 - 2 1 1 0 0.246081 -4.717541 -4.717541 9.681163 - 2 1 0 1 -0.200793 -2.514839 -2.514839 4.828885 - 2 0 2 0 -19.177657 -66.028643 -66.028643 112.879630 - 2 0 1 1 -0.229235 15.219014 15.219014 -30.667262 - 2 0 0 2 -20.912199 -21.236029 -21.236029 21.559860 + 2 2 0 0 -19.107301 -70.969249 -70.969249 122.831197 + 2 1 1 0 0.285700 -6.961062 -6.961062 14.207824 + 2 1 0 1 0.184309 -7.184365 -7.184365 14.553040 + 2 0 2 0 -19.405011 -61.066440 -61.066440 102.727868 + 2 0 1 1 -0.798834 24.754425 24.754425 -50.307685 + 2 0 0 2 -20.396496 -32.028847 -32.028847 43.661199 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -129393,28 +221760,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.413634 -1.334014 0.317558 -0.001535 0.001723 -0.002961 - 2 C 0.161135 -0.064466 0.374150 -0.000711 0.002365 0.000551 - 3 H -3.022126 -1.666620 -1.653013 -0.003712 -0.001181 -0.002678 - 4 H -3.875901 -0.138224 1.176532 -0.002104 0.001441 -0.002640 - 5 H -2.337681 -3.153902 1.278617 0.002717 0.002774 -0.001673 - 6 C 2.371767 -1.236768 0.638487 0.000342 0.002025 -0.005582 - 7 H 2.513816 -3.211967 1.142093 -0.001974 0.002692 -0.000274 - 8 H 4.102440 -0.182246 0.264699 -0.000277 0.004874 -0.005246 - 9 H 0.008098 1.970255 -2.696006 0.007004 -0.023853 0.010742 - 10 C 0.150978 2.558482 -0.716808 -0.000177 0.002168 0.003875 - 11 H -1.432424 3.723243 -0.057134 0.000009 0.002441 0.006160 - 12 H 1.922364 3.589759 -0.433935 0.000418 0.002531 -0.000273 + 1 C -2.244918 -1.567270 0.357899 -0.000044 0.000189 0.000169 + 2 C 0.324683 -0.313316 0.188297 -0.000270 0.000044 0.000553 + 3 H -2.942781 -2.001592 -1.547792 0.000575 0.000473 0.000022 + 4 H -3.625474 -0.292731 1.239308 -0.000324 0.000102 -0.000342 + 5 H -2.167908 -3.321100 1.448405 -0.000083 0.000101 -0.000152 + 6 C 2.413118 -1.314711 1.186360 -0.000180 -0.000023 0.000343 + 7 H 2.399106 -3.099882 2.198514 0.000922 -0.000457 -0.000194 + 8 H 4.231789 -0.384359 0.996281 -0.000322 0.000080 -0.000538 + 9 H -0.209766 1.804625 -3.250652 0.000186 -0.000391 0.000176 + 10 C 0.365612 2.145038 -1.285492 -0.000203 -0.000220 0.000206 + 11 H -0.967003 3.516199 -0.480186 0.000131 0.000302 -0.000386 + 12 H 2.252373 2.987281 -1.291319 -0.000388 -0.000199 0.000143 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.36088845606309 + neb: final energy -156.37313544704489 neb: running bead 9 NWChem DFT Module @@ -129424,6 +221791,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -129440,9 +221817,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -129471,7 +221848,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -129483,316 +221860,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 919.3 - Time prior to 1st pass: 919.3 + Time after variat. SCF: 144.6 + Time prior to 1st pass: 144.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.914D+05 #integrals = 8.794D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3709720664 -2.76D+02 5.67D-05 8.38D-06 920.1 - d= 0,ls=0.0,diis 2 -156.3709741419 -2.08D-06 1.08D-05 1.10D-07 920.4 - d= 0,ls=0.0,diis 3 -156.3709741586 -1.67D-08 4.50D-06 7.90D-08 920.7 - d= 0,ls=0.0,diis 4 -156.3709741689 -1.02D-08 9.77D-07 1.29D-09 921.0 - d= 0,ls=0.0,diis 5 -156.3709741689 -3.78D-11 4.42D-07 1.15D-09 921.2 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3709741691 -1.52D-10 6.11D-08 7.25D-12 921.5 - d= 0,ls=0.0,diis 7 -156.3709741691 -1.59D-12 4.02D-08 1.31D-12 921.8 + d= 0,ls=0.0,diis 1 -156.3732142541 -2.76D+02 1.28D-05 3.60D-07 144.6 + d= 0,ls=0.0,diis 2 -156.3732143241 -6.99D-08 7.58D-06 6.77D-08 144.7 - Total DFT energy = -156.370974169081 - One electron energy = -445.060896812698 - Coulomb energy = 193.799434496307 - Exchange-Corr. energy = -24.593134631713 - Nuclear repulsion energy = 119.483622779023 + Total DFT energy = -156.373214324055 + One electron energy = -444.550154299220 + Coulomb energy = 193.540064040943 + Exchange-Corr. energy = -24.588862774657 + Nuclear repulsion energy = 119.225738708879 - Numeric. integr. density = 31.999982288849 + Numeric. integr. density = 31.999995516907 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010082D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.013014D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985108 6 C s + 10 0.985520 2 C s 11 0.109940 2 C s + 15 -0.094803 2 C s 30 0.033060 6 C s - Vector 5 Occ=2.000000D+00 E=-8.045133D-01 - MO Center= 4.8D-02, 1.8D-02, 2.3D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011313D+01 + MO Center= -7.1D-01, -1.5D-01, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333650 2 C s 45 0.244466 10 C s - 6 0.233715 1 C s 30 0.196158 6 C s - 11 0.171013 2 C s 10 -0.162045 2 C s + 1 0.798710 1 C s 40 -0.579168 10 C s + 2 0.092447 1 C s 6 -0.081088 1 C s + 41 -0.067887 10 C s 45 0.061748 10 C s - Vector 6 Occ=2.000000D+00 E=-6.903485D-01 - MO Center= -6.7D-01, 5.5D-02, -6.7D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011260D+01 + MO Center= -2.8D-01, 4.6D-01, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.509093 1 C s 45 -0.403862 10 C s - 1 -0.166949 1 C s 2 0.158035 1 C s + 40 0.798009 10 C s 1 0.578211 1 C s + 41 0.089724 10 C s 45 -0.071663 10 C s + 2 0.064165 1 C s 6 -0.049100 1 C s + 10 0.027692 2 C s - Vector 7 Occ=2.000000D+00 E=-6.785147D-01 - MO Center= 4.3D-01, 4.0D-02, 3.8D-02, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.010165D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413927 6 C s 45 -0.363629 10 C s - 6 -0.207444 1 C s 26 0.171189 6 C s - 25 -0.162685 6 C s 12 0.156633 2 C px + 25 0.985097 6 C s 26 0.106432 6 C s + 30 -0.080921 6 C s 15 0.025166 2 C s - Vector 8 Occ=2.000000D+00 E=-5.190801D-01 - MO Center= 3.9D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.027921D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468566 2 C s 30 -0.283968 6 C s - 45 -0.190833 10 C s 6 -0.185734 1 C s - 27 -0.184548 6 C px 43 -0.153916 10 C py + 15 0.333075 2 C s 6 0.239787 1 C s + 45 0.239294 10 C s 30 0.198988 6 C s + 11 0.171756 2 C s 10 -0.162034 2 C s + 26 0.113624 6 C s 25 -0.102929 6 C s + 1 -0.099577 1 C s 40 -0.099726 10 C s - Vector 9 Occ=2.000000D+00 E=-4.520078D-01 - MO Center= 4.0D-01, -1.9D-01, 1.3D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.901956D-01 + MO Center= -4.6D-01, 9.8D-02, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.251001 6 C py 3 -0.173343 1 C px - 34 -0.161777 7 H s 32 0.160206 6 C py - 13 0.150079 2 C py + 6 0.469222 1 C s 45 -0.454406 10 C s + 1 -0.153808 1 C s 40 0.148890 10 C s + 2 0.145427 1 C s 41 -0.140658 10 C s + 13 -0.107970 2 C py 23 0.094370 5 H s + 51 -0.092270 12 H s 19 0.086356 3 H s - Vector 10 Occ=2.000000D+00 E=-4.435144D-01 - MO Center= 7.3D-02, -6.8D-02, 8.0D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.785453D-01 + MO Center= 4.1D-01, -2.4D-01, 1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.216858 1 C py 27 0.206742 6 C px - 12 -0.174097 2 C px 42 -0.167295 10 C px - 8 0.156342 1 C py 23 -0.155520 5 H s + 30 0.416746 6 C s 45 -0.304177 10 C s + 6 -0.279968 1 C s 26 0.172808 6 C s + 25 -0.163900 6 C s 12 0.159894 2 C px + 40 0.099424 10 C s 34 0.095125 7 H s + 41 -0.095584 10 C s 36 0.094672 8 H s - Vector 11 Occ=2.000000D+00 E=-4.318086D-01 - MO Center= -6.1D-01, 4.2D-01, -2.5D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.207002D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.244206 10 C pz 5 0.215931 1 C pz - 48 0.178736 10 C pz 38 -0.159563 9 H s - 9 0.158153 1 C pz + 15 0.463953 2 C s 30 -0.283095 6 C s + 6 -0.186712 1 C s 45 -0.185464 10 C s + 27 -0.176909 6 C px 3 0.139611 1 C px + 43 -0.140305 10 C py 11 0.138875 2 C s + 10 -0.134559 2 C s 34 -0.126921 7 H s - Vector 12 Occ=2.000000D+00 E=-3.848168D-01 - MO Center= -8.8D-01, 2.9D-01, -2.9D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.516535D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285614 1 C pz 44 -0.238529 10 C pz - 9 0.228498 1 C pz 48 -0.190275 10 C pz - 19 -0.185051 3 H s 20 -0.170714 3 H s - 38 0.165444 9 H s + 28 0.214874 6 C py 3 -0.173835 1 C px + 13 0.160233 2 C py 34 -0.145805 7 H s + 27 0.142470 6 C px 36 0.141650 8 H s + 32 0.138796 6 C py 42 0.118403 10 C px + 12 0.117746 2 C px 35 -0.117733 7 H s - Vector 13 Occ=2.000000D+00 E=-3.702255D-01 - MO Center= -2.9D-01, -3.3D-01, 1.7D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.435095D-01 + MO Center= 1.7D-01, -1.8D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230913 1 C py 23 -0.191074 5 H s - 8 0.185557 1 C py 24 -0.179837 5 H s - 42 0.177385 10 C px 27 -0.170117 6 C px - 3 -0.156157 1 C px + 4 0.196598 1 C py 12 -0.190563 2 C px + 42 -0.190349 10 C px 27 0.184097 6 C px + 23 -0.152337 5 H s 51 -0.148980 12 H s + 8 0.140733 1 C py 46 -0.139929 10 C px + 16 -0.126025 2 C px 30 0.124757 6 C s - Vector 14 Occ=2.000000D+00 E=-3.639521D-01 - MO Center= 7.4D-02, 5.6D-01, -1.0D-01, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.297717D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.257573 10 C px 12 0.241976 2 C px - 46 -0.214900 10 C px 3 -0.184953 1 C px - 27 -0.184226 6 C px 51 -0.161523 12 H s - 52 -0.156851 12 H s 16 0.151701 2 C px + 5 0.212524 1 C pz 44 0.212225 10 C pz + 9 0.156559 1 C pz 48 0.156694 10 C pz + 38 -0.138643 9 H s 19 -0.137932 3 H s + 21 0.136337 4 H s 14 0.134971 2 C pz + 49 0.135551 11 H s 4 0.127479 1 C py - Vector 15 Occ=2.000000D+00 E=-3.334478D-01 - MO Center= 2.1D-01, -9.4D-02, 7.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.842188D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.259661 2 C py 43 -0.241029 10 C py - 47 -0.186718 10 C py 3 -0.181826 1 C px - 17 0.178233 2 C py 4 -0.167117 1 C py - 28 -0.163734 6 C py 35 0.158669 7 H s + 5 0.238208 1 C pz 44 -0.236079 10 C pz + 9 0.190657 1 C pz 48 -0.188784 10 C pz + 38 0.164547 9 H s 19 -0.162651 3 H s + 21 0.160396 4 H s 49 -0.158496 11 H s + 39 0.149659 9 H s 20 -0.147743 3 H s - Vector 16 Occ=2.000000D+00 E=-2.408006D-01 - MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.691978D-01 + MO Center= 5.2D-02, -1.0D-01, 3.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.365179 6 C pz 29 0.337099 6 C pz - 18 0.303920 2 C pz 14 0.295001 2 C pz + 42 0.244713 10 C px 4 0.195711 1 C py + 46 0.192620 10 C px 23 -0.173829 5 H s + 51 0.174458 12 H s 24 -0.164429 5 H s + 52 0.164789 12 H s 8 0.154362 1 C py + 28 -0.154287 6 C py 5 -0.131157 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.526473D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.648786D-01 + MO Center= -8.3D-02, -3.3D-02, -4.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.612144 6 C pz 18 0.581551 2 C pz - 14 0.357164 2 C pz 20 0.335532 3 H s - 29 -0.324718 6 C pz 39 0.312646 9 H s - 22 -0.201631 4 H s 17 0.195516 2 C py - 32 -0.183360 6 C py 50 -0.182806 11 H s + 12 0.228049 2 C px 3 -0.203991 1 C px + 27 -0.204809 6 C px 42 -0.179424 10 C px + 7 -0.157767 1 C px 46 -0.153694 10 C px + 16 0.143469 2 C px 31 -0.112706 6 C px + 50 0.112731 11 H s 14 0.111518 2 C pz - Vector 18 Occ=0.000000D+00 E= 1.188612D-01 - MO Center= -3.0D-01, 2.1D-01, -8.9D-02, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.343470D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.259224 1 C s 45 1.201849 10 C s - 22 -0.674365 4 H s 52 -0.674875 12 H s - 24 -0.657624 5 H s 30 0.645300 6 C s - 50 -0.637327 11 H s 20 -0.616340 3 H s - 39 -0.607068 9 H s 37 -0.558399 8 H s + 13 0.227371 2 C py 43 -0.220548 10 C py + 3 -0.204752 1 C px 47 -0.172411 10 C py + 12 0.157865 2 C px 7 -0.156908 1 C px + 17 0.156897 2 C py 35 0.153433 7 H s + 37 -0.153534 8 H s 4 -0.149943 1 C py - Vector 19 Occ=0.000000D+00 E= 1.581060D-01 - MO Center= -1.5D-01, 4.2D-01, -7.2D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.416970D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.881626 12 H s 46 0.828563 10 C px - 50 0.698056 11 H s 22 0.692991 4 H s - 24 -0.692648 5 H s 37 -0.618853 8 H s - 39 0.612547 9 H s 8 -0.518469 1 C py - 20 0.517456 3 H s 7 0.495794 1 C px + 33 0.323394 6 C pz 29 0.298428 6 C pz + 18 0.265676 2 C pz 14 0.262727 2 C pz + 32 0.187758 6 C py 28 0.173625 6 C py + 13 0.155843 2 C py 17 0.155896 2 C py + 20 0.125735 3 H s 39 0.126216 9 H s - Vector 20 Occ=0.000000D+00 E= 1.676015D-01 - MO Center= 4.1D-01, -5.6D-01, 2.7D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.564042D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.070648 7 H s 37 -0.842150 8 H s - 32 0.750651 6 C py 24 0.680250 5 H s - 8 0.641951 1 C py 6 0.476584 1 C s - 45 -0.462797 10 C s 22 -0.435217 4 H s - 50 0.407077 11 H s 52 -0.377314 12 H s + 33 -0.546358 6 C pz 18 0.523297 2 C pz + 14 0.318627 2 C pz 32 -0.318292 6 C py + 17 0.311223 2 C py 29 -0.292796 6 C pz + 39 0.268687 9 H s 20 0.266444 3 H s + 22 -0.255303 4 H s 50 -0.251050 11 H s - Vector 21 Occ=0.000000D+00 E= 1.837242D-01 - MO Center= -7.8D-01, 1.5D-01, -2.3D-01, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.199361D-01 + MO Center= -1.9D-01, 1.8D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.758535 1 C s 45 -1.518701 10 C s - 24 -0.913551 5 H s 20 -0.864553 3 H s - 39 0.789155 9 H s 50 0.742158 11 H s - 22 -0.654019 4 H s 52 0.646086 12 H s - 47 -0.296522 10 C py 37 0.292574 8 H s + 6 1.240984 1 C s 45 1.233934 10 C s + 52 -0.695720 12 H s 24 -0.688021 5 H s + 30 0.660891 6 C s 22 -0.628223 4 H s + 20 -0.624444 3 H s 50 -0.624836 11 H s + 39 -0.618616 9 H s 37 -0.531880 8 H s - Vector 22 Occ=0.000000D+00 E= 1.872838D-01 - MO Center= 2.9D-01, 2.9D-02, -2.1D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.580158D-01 + MO Center= -2.1D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.254465 6 C s 39 0.890680 9 H s - 45 -0.879170 10 C s 37 -0.814786 8 H s - 35 -0.762906 7 H s 22 -0.613260 4 H s - 52 0.595451 12 H s 48 0.591514 10 C pz - 20 0.535973 3 H s 24 0.461353 5 H s + 52 0.807270 12 H s 46 -0.798305 10 C px + 24 0.761423 5 H s 50 -0.672260 11 H s + 39 -0.665427 9 H s 22 -0.657838 4 H s + 20 -0.630063 3 H s 8 0.523332 1 C py + 37 0.499844 8 H s 7 -0.445260 1 C px - Vector 23 Occ=0.000000D+00 E= 2.009539D-01 - MO Center= -3.4D-01, -2.7D-01, 1.4D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.660630D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.230900 6 C s 9 -0.925522 1 C pz - 20 -0.911315 3 H s 22 0.871435 4 H s - 35 -0.781040 7 H s 37 -0.607270 8 H s - 45 -0.600533 10 C s 50 0.552783 11 H s - 48 -0.505863 10 C pz 24 0.477759 5 H s + 35 0.986904 7 H s 37 -0.925994 8 H s + 32 0.651539 6 C py 24 0.549950 5 H s + 6 0.545411 1 C s 45 -0.544916 10 C s + 8 0.514660 1 C py 52 -0.467912 12 H s + 31 0.418192 6 C px 46 0.407227 10 C px - Vector 24 Occ=0.000000D+00 E= 2.061190D-01 - MO Center= -7.6D-01, 7.7D-01, -3.9D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.831404D-01 + MO Center= -5.8D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.119717 11 H s 39 1.071094 9 H s - 48 0.964408 10 C pz 20 -0.884046 3 H s - 22 0.758178 4 H s 9 -0.748330 1 C pz - 47 0.427704 10 C py 45 0.335760 10 C s - 52 -0.325632 12 H s 30 -0.324010 6 C s + 6 1.655342 1 C s 45 -1.620062 10 C s + 24 -0.839619 5 H s 52 0.793941 12 H s + 39 0.769297 9 H s 20 -0.761200 3 H s + 22 -0.748434 4 H s 50 0.740345 11 H s + 7 -0.309500 1 C px 47 -0.307130 10 C py - Vector 25 Occ=0.000000D+00 E= 2.344832D-01 - MO Center= 1.5D-01, 5.8D-02, 1.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.941665D-01 + MO Center= 1.0D+00, -5.9D-01, 4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.048038 12 H s 24 1.001429 5 H s - 46 0.870642 10 C px 8 0.753805 1 C py - 35 -0.756039 7 H s 37 0.715658 8 H s - 22 -0.646746 4 H s 50 0.582072 11 H s - 45 0.510870 10 C s 32 -0.508182 6 C py + 30 1.781418 6 C s 35 -1.063813 7 H s + 37 -1.045021 8 H s 45 -0.831454 10 C s + 6 -0.745791 1 C s 52 0.699239 12 H s + 24 0.687897 5 H s 39 0.381591 9 H s + 16 -0.333136 2 C px 18 -0.309327 2 C pz - Vector 26 Occ=0.000000D+00 E= 2.519905D-01 - MO Center= -3.3D-01, 1.1D-01, -7.2D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.976976D-01 + MO Center= -7.4D-01, 2.3D-01, -2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.832524 2 C s 6 -1.117327 1 C s - 45 -1.032576 10 C s 7 -0.996355 1 C px - 47 0.994986 10 C py 30 -0.735515 6 C s - 16 -0.631361 2 C px 8 -0.519954 1 C py - 46 0.345683 10 C px 52 -0.312024 12 H s + 22 -0.938948 4 H s 20 0.917516 3 H s + 50 -0.909364 11 H s 9 0.856488 1 C pz + 39 0.850787 9 H s 48 0.789415 10 C pz + 30 -0.494060 6 C s 47 0.471390 10 C py + 8 0.444622 1 C py 18 -0.417025 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.450150D-01 - MO Center= 2.3D-01, -2.2D-02, 4.1D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.038779D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.908467 2 C py 7 1.275811 1 C px - 32 -1.280145 6 C py 47 1.246942 10 C py - 16 1.226330 2 C px 37 1.147191 8 H s - 45 -1.143907 10 C s 6 1.081131 1 C s - 35 -1.074460 7 H s 31 -0.657085 6 C px + 50 1.014801 11 H s 39 -1.006079 9 H s + 20 0.979595 3 H s 22 -0.967609 4 H s + 48 -0.804456 10 C pz 9 0.784540 1 C pz + 47 -0.500362 10 C py 8 0.461820 1 C py + 44 -0.207812 10 C pz 5 0.204253 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.301637D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354041D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.897041 6 C s 16 2.697379 2 C px - 31 2.482672 6 C px 15 2.303016 2 C s - 17 -1.382526 2 C py 32 -1.322902 6 C py - 8 0.920475 1 C py 46 -0.793166 10 C px - 52 0.625400 12 H s 18 0.612478 2 C pz + 52 -1.065389 12 H s 24 1.039626 5 H s + 46 0.878715 10 C px 37 0.758388 8 H s + 35 -0.731381 7 H s 8 0.588130 1 C py + 7 -0.538278 1 C px 22 -0.516695 4 H s + 50 0.498140 11 H s 32 -0.486751 6 C py - Vector 29 Occ=0.000000D+00 E= 6.505860D-01 - MO Center= -4.6D-01, 2.1D-01, -8.5D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.487595D-01 + MO Center= -2.4D-01, 1.5D-02, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.611156 1 C py 46 -0.566839 10 C px - 4 -0.481271 1 C py 42 0.438859 10 C px - 23 0.373357 5 H s 51 0.347726 12 H s - 27 -0.342532 6 C px 47 -0.337184 10 C py - 43 0.273327 10 C py 15 -0.263965 2 C s + 15 2.841505 2 C s 6 -1.100240 1 C s + 45 -1.069411 10 C s 47 0.933170 10 C py + 7 -0.903765 1 C px 30 -0.694651 6 C s + 8 -0.603760 1 C py 16 -0.593181 2 C px + 48 -0.518202 10 C pz 18 -0.301680 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447703D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.807441 2 C py 7 1.301593 1 C px + 16 1.266124 2 C px 32 -1.144359 6 C py + 6 1.121490 1 C s 45 -1.118647 10 C s + 37 1.110852 8 H s 47 1.111163 10 C py + 35 -1.099660 7 H s 18 -0.800113 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.363068D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853743 6 C s 16 -2.543116 2 C px + 31 -2.379380 6 C px 15 -2.334660 2 C s + 18 -1.246285 2 C pz 17 1.203465 2 C py + 33 -1.161194 6 C pz 32 1.143898 6 C py + 8 -0.837664 1 C py 46 0.811608 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486658D-01 + MO Center= -3.8D-01, 9.0D-02, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629450 10 C px 8 0.580137 1 C py + 42 0.471827 10 C px 4 -0.453582 1 C py + 23 0.364131 5 H s 9 -0.361642 1 C pz + 51 0.359541 12 H s 27 -0.293391 6 C px + 5 0.269537 1 C pz 15 -0.264929 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923571D-01 + MO Center= -5.7D-02, -1.6D-01, 2.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.914456 1 C px 47 0.621958 10 C py + 32 -0.607668 6 C py 3 -0.579914 1 C px + 48 -0.437476 10 C pz 31 -0.423343 6 C px + 43 -0.411635 10 C py 46 -0.399777 10 C px + 17 0.363678 2 C py 16 0.327645 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.019022D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.550991 6 C pz 9 0.518210 1 C pz + 33 0.483945 6 C pz 14 -0.468406 2 C pz + 48 0.458760 10 C pz 47 0.373585 10 C py + 28 -0.291300 6 C py 13 -0.288937 2 C py + 32 0.284516 6 C py 5 -0.267192 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.101271D-01 + MO Center= -6.3D-02, 7.0D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.878538 2 C px 47 -0.854217 10 C py + 7 0.736963 1 C px 15 -0.722200 2 C s + 8 0.584138 1 C py 43 0.553447 10 C py + 3 -0.545298 1 C px 48 0.532033 10 C pz + 30 -0.515113 6 C s 18 0.463893 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680567D-01 + MO Center= -3.6D-01, 8.0D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883795 1 C pz 48 -0.883242 10 C pz + 8 0.530408 1 C py 44 0.518795 10 C pz + 5 -0.515779 1 C pz 47 -0.516418 10 C py + 19 0.325583 3 H s 38 -0.325611 9 H s + 21 -0.319234 4 H s 4 -0.311944 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.129122D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.833072 6 C pz 29 -0.724495 6 C pz + 32 0.496479 6 C py 18 -0.475891 2 C pz + 28 -0.432755 6 C py 14 0.411943 2 C pz + 17 -0.312996 2 C py 13 0.251858 2 C py + 38 -0.246882 9 H s 19 -0.243318 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.421238D-01 + MO Center= -2.3D-02, -9.5D-02, 3.4D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043045 2 C py 47 0.806450 10 C py + 7 0.715150 1 C px 16 0.682060 2 C px + 13 -0.626094 2 C py 8 0.501377 1 C py + 18 -0.460296 2 C pz 48 -0.461751 10 C pz + 23 0.396728 5 H s 51 -0.386888 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.489320D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670282 8 H s 31 0.664532 6 C px + 34 -0.615544 7 H s 30 0.523333 6 C s + 27 -0.473486 6 C px 12 -0.441130 2 C px + 7 0.431101 1 C px 33 0.321831 6 C pz + 46 0.321370 10 C px 32 -0.290049 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008628D-01 + MO Center= -1.0D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.777036 2 C px 30 -1.460372 6 C s + 46 -1.140048 10 C px 18 1.032474 2 C pz + 6 0.802824 1 C s 8 0.788572 1 C py + 45 0.790083 10 C s 17 -0.761022 2 C py + 9 -0.736912 1 C pz 24 0.602897 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.301643D-01 + MO Center= -1.3D-01, -2.3D-02, -7.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.209022 10 C pz 9 1.169969 1 C pz + 18 -1.149329 2 C pz 8 0.827366 1 C py + 17 -0.808805 2 C py 47 0.744531 10 C py + 22 -0.583201 4 H s 50 -0.586102 11 H s + 14 0.542565 2 C pz 39 0.514011 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.720899D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.964331 2 C px 30 -0.770739 6 C s + 46 -0.505630 10 C px 18 0.496499 2 C pz + 19 0.491425 3 H s 38 0.493748 9 H s + 21 0.488608 4 H s 49 0.489315 11 H s + 17 -0.463797 2 C py 8 0.454973 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939408D-01 + MO Center= 1.1D-01, -1.3D-01, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.325003 10 C px 17 -1.054261 2 C py + 8 0.933508 1 C py 24 0.773084 5 H s + 52 -0.774811 12 H s 16 -0.745880 2 C px + 9 -0.711968 1 C pz 6 -0.705707 1 C s + 35 0.697572 7 H s 37 -0.696806 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043734D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.677981 2 C pz 20 0.677930 3 H s + 50 -0.645036 11 H s 39 0.638723 9 H s + 22 -0.622670 4 H s 19 -0.575101 3 H s + 38 -0.565883 9 H s 21 0.559521 4 H s + 49 0.557965 11 H s 14 -0.382738 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053093D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.454866 6 C py 35 1.315503 7 H s + 37 -1.304295 8 H s 31 0.978654 6 C px + 46 -0.761267 10 C px 28 -0.724137 6 C py + 33 -0.625472 6 C pz 8 -0.550939 1 C py + 24 -0.501986 5 H s 52 0.492590 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077150D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977468 3 H s 39 -0.980618 9 H s + 50 0.946308 11 H s 22 -0.938420 4 H s + 38 0.603693 9 H s 19 -0.594719 3 H s + 9 0.590556 1 C pz 48 -0.579192 10 C pz + 49 -0.571610 11 H s 21 0.567482 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086055D+00 + MO Center= -9.3D-02, -8.6D-02, 5.1D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.781682 5 H s 51 -0.754070 12 H s + 24 -0.594352 5 H s 32 -0.574369 6 C py + 52 0.561357 12 H s 17 -0.514579 2 C py + 46 0.441061 10 C px 31 -0.414646 6 C px + 16 -0.385081 2 C px 7 -0.375679 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110119D+00 + MO Center= 3.2D-01, -2.0D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.940509 5 H s 52 0.942451 12 H s + 51 -0.773159 12 H s 23 -0.752435 5 H s + 31 0.655559 6 C px 37 -0.635860 8 H s + 35 -0.612385 7 H s 27 -0.408739 6 C px + 30 0.399538 6 C s 6 -0.328135 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144262D+00 + MO Center= -6.7D-01, 2.7D-01, -3.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.837521 12 H s 8 0.805244 1 C py + 24 0.797783 5 H s 47 0.740365 10 C py + 46 0.627631 10 C px 45 0.558931 10 C s + 6 -0.542609 1 C s 19 -0.485628 3 H s + 21 -0.486502 4 H s 49 0.486149 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167263D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736082 2 C px 30 -1.654572 6 C s + 31 1.394793 6 C px 18 1.352102 2 C pz + 17 -1.321668 2 C py 35 -0.729480 7 H s + 37 -0.728925 8 H s 15 0.719340 2 C s + 6 0.675589 1 C s 33 0.677737 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423280D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283517 6 C s 26 -1.248579 6 C s + 11 -0.930741 2 C s 15 0.904337 2 C s + 16 -0.784736 2 C px 37 -0.611628 8 H s + 35 -0.604541 7 H s 2 -0.541223 1 C s + 41 -0.542577 10 C s 45 0.519578 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514886D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.099498 2 C py 16 2.177578 2 C px + 32 -2.180676 6 C py 31 -1.479635 6 C px + 45 -1.395652 10 C s 6 1.362513 1 C s + 18 -1.364023 2 C pz 33 0.968897 6 C pz + 7 0.866145 1 C px 35 -0.745328 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742868D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.740378 6 C s 6 -1.916956 1 C s + 45 -1.876811 10 C s 15 -1.808786 2 C s + 16 -1.675250 2 C px 26 -1.314108 6 C s + 31 -0.952148 6 C px 41 0.946615 10 C s + 2 0.934389 1 C s 18 -0.785093 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912439D+00 + MO Center= 3.7D-02, -9.3D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932836 2 C s 45 -2.709937 10 C s + 6 -2.667947 1 C s 30 -2.172824 6 C s + 11 -1.621174 2 C s 41 0.965802 10 C s + 2 0.952590 1 C s 7 -0.608825 1 C px + 31 0.575113 6 C px 52 0.499106 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033074D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.072854 1 C s 45 -4.030429 10 C s + 17 2.239184 2 C py 16 1.590857 2 C px + 2 -1.497601 1 C s 41 1.483257 10 C s + 18 -0.985734 2 C pz 32 -0.867227 6 C py + 7 0.756365 1 C px 47 0.722691 10 C py center of mass -------------- - x = 0.01737968 y = 0.00931998 z = 0.04996019 + x = 0.16603043 y = -0.23975002 z = 0.07977928 moments of inertia (a.u.) ------------------ - 207.274644573674 -12.871943567580 -11.013025975176 - -12.871943567580 225.019879638937 53.902216954804 - -11.013025975176 53.902216954804 371.749791942984 + 216.728375109309 -23.025921664543 -23.938363417139 + -23.025921664543 251.052167976067 79.264531638269 + -23.938363417139 79.264531638269 341.248345794519 Multipole analysis of the density --------------------------------- @@ -129801,19 +222433,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172178 0.240042 0.240042 -0.652263 - 1 0 1 0 0.060390 -0.412357 -0.412357 0.885105 - 1 0 0 1 -0.118821 -0.515626 -0.515626 0.912432 + 1 1 0 0 -0.160892 -2.148929 -2.148929 4.136966 + 1 0 1 0 0.072837 3.591076 3.591076 -7.109315 + 1 0 0 1 -0.088648 -1.004635 -1.004635 1.920623 - 2 2 0 0 -19.011645 -72.595857 -72.595857 126.180070 - 2 1 1 0 0.182125 -4.447699 -4.447699 9.077523 - 2 1 0 1 -0.030309 -3.183654 -3.183654 6.336999 - 2 0 2 0 -19.120097 -67.607975 -67.607975 116.095853 - 2 0 1 1 -0.453516 16.712970 16.712970 -33.879456 - 2 0 0 2 -20.776767 -21.906638 -21.906638 23.036509 + 2 2 0 0 -19.112197 -70.793351 -70.793351 122.474504 + 2 1 1 0 0.300643 -7.075403 -7.075403 14.451450 + 2 1 0 1 0.199021 -7.248597 -7.248597 14.696216 + 2 0 2 0 -19.416059 -61.148709 -61.148709 102.881359 + 2 0 1 1 -0.804960 24.838626 24.838626 -50.482212 + 2 0 0 2 -20.376633 -32.172724 -32.172724 43.968816 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -129834,195 +222527,221 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 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energy= -156.36117771831260 -C -1.296318 -0.673927 0.165671 -C -0.020917 0.148255 0.172556 -H -1.479974 -1.092024 -0.840424 -H -2.149335 -0.052520 0.435829 -H -1.225881 -1.533520 0.844637 -C 1.217561 -0.668926 -0.063974 -H 1.253605 -1.594605 0.523879 -H 2.147695 -0.111446 0.081767 -H 1.055535 -0.825696 -1.134689 -C 0.052873 1.467881 0.015252 -H -0.821784 2.102859 0.020716 -H 1.028600 1.919019 -0.164769 +energy= -156.371228 +C -1.195197 -0.821360 0.195316 +C 0.162881 -0.151979 0.141986 +H -1.523182 -1.098053 -0.818341 +H -1.954020 -0.139987 0.600550 +H -1.164019 -1.726407 0.805455 +C 1.280835 -0.695703 0.617781 +H 1.279974 -1.642200 1.142667 +H 2.234587 -0.194192 0.483476 +H 0.001779 0.821952 -1.687199 +C 0.198865 1.127793 -0.652959 +H -0.560666 1.841817 -0.308365 +H 1.177412 1.614442 -0.609737 12 - energy= -156.32323406036937 -C -1.293021 -0.680264 0.166366 -C -0.026211 0.159125 0.210486 -H -1.533512 -1.023682 -0.857880 -H -2.118472 -0.068952 0.521385 -H -1.198309 -1.585950 0.778974 -C 1.220703 -0.642379 -0.028546 -H 1.244669 -1.620275 0.494724 -H 2.156092 -0.106105 0.159754 -H 0.868982 -0.431720 -1.087802 -C 0.045746 1.470345 -0.023609 -H -0.827305 2.095379 0.015787 -H 1.027785 1.921675 -0.178895 +energy= -156.372270 +C -1.194278 -0.821457 0.195742 +C 0.164673 -0.154158 0.135183 +H -1.515883 -1.089913 -0.820636 +H -1.952715 -0.139462 0.601756 +H -1.170560 -1.729728 0.802958 +C 1.279590 -0.696951 0.624776 +H 1.286920 -1.650515 1.141162 +H 2.236596 -0.201024 0.494880 +H -0.006987 0.873437 -1.707816 +C 0.197712 1.131785 -0.661237 +H -0.565228 1.843079 -0.320227 +H 1.175644 1.618016 -0.607622 12 - energy= -156.23182156440268 -C -1.291305 -0.686452 0.161849 -C 0.009660 0.115692 0.154494 -H -1.578062 -1.011158 -0.850609 -H -2.086400 -0.051054 0.549524 -H -1.201057 -1.587938 0.777353 -C 1.251765 -0.670486 0.066024 -H 1.266951 -1.657682 0.555115 -H 2.176596 -0.106210 0.154699 -H 0.594889 -0.065833 -1.076996 -C 0.047432 1.459649 -0.109946 -H -0.829841 2.059942 0.013293 -H 1.023685 1.936663 -0.173681 +energy= -156.372659 +C -1.193815 -0.822224 0.194646 +C 0.165850 -0.157056 0.123999 +H -1.521464 -1.079896 -0.821715 +H -1.946589 -0.140211 0.611891 +H -1.170295 -1.735362 0.795585 +C 1.278437 -0.696463 0.626091 +H 1.288720 -1.651596 1.142586 +H 2.237430 -0.202977 0.501803 +H -0.034632 0.911396 -1.722290 +C 0.194133 1.134121 -0.671488 +H -0.559027 1.847923 -0.314423 +H 1.176577 1.611525 -0.625094 12 - energy= -156.22971407426996 -C -1.284650 -0.698034 0.163349 -C 0.072967 0.004987 0.167766 -H -1.582048 -1.004399 -0.851410 -H -2.074084 -0.043892 0.548401 -H -1.213543 -1.594194 0.778442 -C 1.259740 -0.683267 0.214076 -H 1.291403 -1.686532 0.586565 -H 2.180163 -0.107719 0.136989 -H 0.389222 0.294751 -1.130206 -C 0.072307 1.416408 -0.246839 -H -0.815526 2.018723 -0.005259 -H 1.020791 1.938333 -0.155426 +energy= -156.372859 +C -1.192254 -0.824337 0.192921 +C 0.167648 -0.160340 0.115156 +H -1.533040 -1.071784 -0.821448 +H -1.937533 -0.143973 0.626246 +H -1.163909 -1.742716 0.785851 +C 1.278101 -0.696178 0.626333 +H 1.284662 -1.648642 1.148397 +H 2.238067 -0.202751 0.509146 +H -0.063494 0.929571 -1.723990 +C 0.192812 1.134451 -0.675634 +H -0.544123 1.852879 -0.294377 +H 1.181374 1.600313 -0.645869 12 - energy= -156.32154189258424 -C -1.280416 -0.701317 0.169385 -C 0.085230 -0.035568 0.238947 -H -1.568599 -0.962610 -0.866566 -H -2.071244 -0.042465 0.549927 -H -1.241503 -1.618364 0.751336 -C 1.257142 -0.670713 0.301252 -H 1.321885 -1.701569 0.598187 -H 2.172164 -0.100018 0.129597 -H 0.226189 0.702785 -1.257101 -C 0.094002 1.353470 -0.330585 -H -0.785681 1.968482 -0.050361 -H 1.011110 1.922553 -0.147747 +energy= -156.373016 +C -1.190235 -0.826552 0.191171 +C 0.169713 -0.163121 0.107458 +H -1.545126 -1.064921 -0.820487 +H -1.928078 -0.148700 0.640890 +H -1.155983 -1.749834 0.776192 +C 1.277682 -0.695920 0.626960 +H 1.277908 -1.644589 1.155795 +H 2.238709 -0.202724 0.517714 +H -0.088287 0.942414 -1.722221 +C 0.192951 1.134745 -0.677892 +H -0.527689 1.857271 -0.273401 +H 1.186854 1.589983 -0.665028 12 - energy= -156.36088845606309 -C -1.277239 -0.705929 0.168044 -C 0.085269 -0.034114 0.197992 -H -1.599240 -0.881937 -0.874737 -H -2.051038 -0.073145 0.622594 -H -1.237047 -1.668973 0.676615 -C 1.255085 -0.654469 0.337873 -H 1.330254 -1.699699 0.604369 -H 2.170917 -0.096441 0.140073 -H 0.004285 1.042614 -1.426664 -C 0.079894 1.353890 -0.379318 -H -0.758006 1.970255 -0.030234 -H 1.017271 1.899618 -0.229628 +energy= -156.373135 +C -1.187959 -0.829363 0.189392 +C 0.171815 -0.165800 0.099642 +H -1.557252 -1.059197 -0.819056 +H -1.918517 -0.154907 0.655813 +H -1.147207 -1.757450 0.766462 +C 1.276967 -0.695715 0.627794 +H 1.269551 -1.640386 1.163403 +H 2.239365 -0.203394 0.527209 +H -0.111003 0.954966 -1.720170 +C 0.193473 1.135105 -0.680253 +H -0.511716 1.860691 -0.254103 +H 1.191904 1.580800 -0.683336 12 - energy= -156.37097416908080 -C -1.262543 -0.720006 0.151148 -C 0.092679 -0.036676 0.109253 -H -1.667024 -0.812775 -0.869484 -H -1.989796 -0.129562 0.724690 -H -1.190098 -1.721488 0.581852 -C 1.254376 -0.648227 0.340296 -H 1.313091 -1.689120 0.638814 -H 2.187873 -0.110715 0.186868 -H -0.213625 1.268542 -1.489747 -C 0.060533 1.372061 -0.433463 -H -0.689668 1.991814 0.071009 -H 1.033808 1.868768 -0.364570 +energy= -156.373214 +C -1.185852 -0.832173 0.187542 +C 0.173478 -0.167465 0.091694 +H -1.569420 -1.054563 -0.817221 +H -1.909564 -0.162008 0.670559 +H -1.137910 -1.764742 0.757036 +C 1.275080 -0.694246 0.630146 +H 1.258176 -1.634510 1.172938 +H 2.239331 -0.203692 0.539476 +H -0.131561 0.967420 -1.719227 +C 0.194087 1.135993 -0.683865 +H -0.496914 1.864008 -0.238588 +H 1.196289 1.573342 -0.701725 12 - energy= -156.37318706516635 -C -1.243162 -0.741046 0.129202 -C 0.103882 -0.041990 0.021709 -H -1.744537 -0.764197 -0.850658 -H -1.902981 -0.197267 0.822613 -H -1.133470 -1.770882 0.487565 -C 1.252389 -0.644960 0.342810 -H 1.276601 -1.672745 0.698321 -H 2.209763 -0.132513 0.261731 -H -0.401488 1.431839 -1.480581 -C 0.050010 1.392581 -0.477357 -H -0.574854 2.007810 0.188115 -H 1.051000 1.838961 -0.526409 +energy= -156.373242 +C -1.183899 -0.834919 0.185815 +C 0.175167 -0.168368 0.083646 +H -1.582181 -1.050120 -0.815213 +H -1.900812 -0.169417 0.685943 +H -1.127794 -1.772186 0.747651 +C 1.272938 -0.692498 0.633088 +H 1.244520 -1.628545 1.182902 +H 2.239581 -0.204405 0.552860 +H -0.150214 0.978976 -1.719460 +C 0.195195 1.137546 -0.688628 +H -0.483048 1.867591 -0.226070 +H 1.200825 1.567373 -0.720233 - neb: imax,Gmax= 98 5.8894367273343656E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+01 @@ -130030,17 +222749,20 @@ H 1.051000 1.838961 -0.526409 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 8 -156.324607 -156.231822 -156.373243 -156.229714 0.58894 0.00364 0.00140 0.04369 13612.6 +@neb 8 -156.371779 -156.372659 -156.373242 -156.365987 0.00595 0.00077 0.00095 0.00610 145.2 - neb: iteration # 9 9 + it,converged= 8 F + neb: iteration # 9 neb: using fixed point - neb: ||,= 5.4875631336200839E-002 6.1622507242886641E-002 - neb: running internal beads + neb: ||,= 1.6452363911274033E-002 2.3497180982457412E-003 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -130050,6 +222772,16 @@ H 1.051000 1.838961 -0.526409 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -130066,9 +222798,9 @@ H 1.051000 1.838961 -0.526409 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -130097,7 +222829,7 @@ H 1.051000 1.838961 -0.526409 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -130109,315 +222841,569 @@ H 1.051000 1.838961 -0.526409 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 922.6 - Time prior to 1st pass: 922.6 + Time after variat. SCF: 145.6 + Time prior to 1st pass: 145.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.917D+05 #integrals = 8.765D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3709325261 -2.76D+02 5.74D-05 8.85D-06 923.4 - d= 0,ls=0.0,diis 2 -156.3709347334 -2.21D-06 9.67D-06 8.64D-08 923.7 - d= 0,ls=0.0,diis 3 -156.3709347505 -1.71D-08 3.64D-06 5.69D-08 924.0 - d= 0,ls=0.0,diis 4 -156.3709347575 -7.00D-09 1.04D-06 2.62D-09 924.3 - d= 0,ls=0.0,diis 5 -156.3709347577 -2.32D-10 4.47D-07 9.49D-10 924.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3709347578 -1.24D-10 4.64D-08 3.26D-12 924.9 - d= 0,ls=0.0,diis 7 -156.3709347578 -3.98D-13 1.86D-08 2.71D-13 925.2 + d= 0,ls=0.0,diis 1 -156.3692462432 -2.76D+02 1.60D-05 5.60D-07 145.6 + d= 0,ls=0.0,diis 2 -156.3692463589 -1.16D-07 4.33D-06 2.62D-08 145.7 - Total DFT energy = -156.370934757822 - One electron energy = -445.340258962095 - Coulomb energy = 193.942264810689 - Exchange-Corr. energy = -24.599398295304 - Nuclear repulsion energy = 119.626457688887 + Total DFT energy = -156.369246358891 + One electron energy = -445.821125209413 + Coulomb energy = 194.186479270429 + Exchange-Corr. energy = -24.604159488222 + Nuclear repulsion energy = 119.869559068315 - Numeric. integr. density = 31.999981397626 + Numeric. integr. density = 31.999991252155 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010036D+01 - MO Center= 5.7D-02, 1.5D+00, 1.9D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012689D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985100 10 C s + 10 0.985363 2 C s 11 0.110223 2 C s + 15 -0.096258 2 C s 30 0.033636 6 C s + 1 -0.027225 1 C s - Vector 5 Occ=2.000000D+00 E=-8.052193D-01 - MO Center= 2.4D-02, 4.9D-02, 2.4D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011376D+01 + MO Center= -1.2D+00, -8.0D-01, 1.9D-01, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333323 2 C s 30 0.244577 6 C s - 6 0.234232 1 C s 45 0.195188 10 C s - 11 0.171017 2 C s 10 -0.162092 2 C s + 1 0.981929 1 C s 2 0.112313 1 C s + 6 -0.095236 1 C s 40 -0.090147 10 C s - Vector 6 Occ=2.000000D+00 E=-6.908082D-01 - MO Center= -2.9D-01, -5.9D-01, 3.7D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011081D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.506490 1 C s 30 -0.408314 6 C s - 1 -0.166065 1 C s 2 0.157136 1 C s + 40 0.981900 10 C s 41 0.112010 10 C s + 45 -0.093633 10 C s 1 0.088814 1 C s - Vector 7 Occ=2.000000D+00 E=-6.788578D-01 - MO Center= 2.3D-01, 3.7D-01, -4.6D-03, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.009883D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.414592 10 C s 30 -0.358357 6 C s - 6 -0.212475 1 C s 13 0.196520 2 C py - 41 0.171672 10 C s 40 -0.163156 10 C s + 25 0.985162 6 C s 26 0.106598 6 C s + 30 -0.081695 6 C s 15 0.025692 2 C s - Vector 8 Occ=2.000000D+00 E=-5.192105D-01 - MO Center= 1.8D-02, 4.5D-01, 1.9D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.069255D-01 + MO Center= 1.3D-01, -1.1D-01, 5.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468643 2 C s 45 -0.283543 10 C s - 43 -0.209289 10 C py 30 -0.190521 6 C s - 6 -0.186697 1 C s + 15 0.332533 2 C s 45 0.247471 10 C s + 6 0.229140 1 C s 30 0.195025 6 C s + 11 0.171168 2 C s 10 -0.162520 2 C s + 26 0.112065 6 C s 40 -0.103568 10 C s + 41 0.102475 10 C s 25 -0.101441 6 C s - Vector 9 Occ=2.000000D+00 E=-4.523372D-01 - MO Center= 1.9D-02, 4.8D-01, 3.7D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.911713D-01 + MO Center= -5.7D-01, -9.5D-02, -1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.270498 10 C px 12 0.205542 2 C px - 28 0.185102 6 C py 46 0.174745 10 C px - 49 -0.160746 11 H s 4 -0.153582 1 C py + 6 0.509222 1 C s 45 -0.408679 10 C s + 1 -0.166395 1 C s 2 0.157250 1 C s + 40 0.133234 10 C s 41 -0.125079 10 C s + 23 0.101158 5 H s 12 -0.100600 2 C px + 13 -0.100516 2 C py 19 0.093905 3 H s - Vector 10 Occ=2.000000D+00 E=-4.439642D-01 - MO Center= -4.2D-02, 1.3D-01, 5.7D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786594D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.226905 2 C py 43 -0.210121 10 C py - 27 0.207017 6 C px 3 -0.182810 1 C px - 21 0.155592 4 H s 17 0.151859 2 C py + 30 0.414859 6 C s 45 -0.352945 10 C s + 6 -0.213459 1 C s 26 0.172731 6 C s + 25 -0.164255 6 C s 12 0.152037 2 C px + 40 0.115003 10 C s 41 -0.110073 10 C s + 13 -0.097404 2 C py 34 0.097748 7 H s - Vector 11 Occ=2.000000D+00 E=-4.323581D-01 - MO Center= 5.9D-02, -7.5D-01, -5.7D-02, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.180689D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.261030 6 C pz 5 0.235281 1 C pz - 33 0.190858 6 C pz 9 0.172081 1 C pz - 38 -0.159663 9 H s 14 0.158004 2 C pz + 15 0.470483 2 C s 30 -0.279148 6 C s + 45 -0.198931 10 C s 6 -0.186413 1 C s + 27 -0.179294 6 C px 3 0.146748 1 C px + 43 -0.143215 10 C py 11 0.137704 2 C s + 10 -0.134251 2 C s 36 -0.125774 8 H s - Vector 12 Occ=2.000000D+00 E=-3.851052D-01 - MO Center= -1.9D-01, -9.3D-01, -9.2D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.518023D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.293444 1 C pz 29 -0.260526 6 C pz - 9 0.234747 1 C pz 33 -0.208676 6 C pz - 19 -0.185930 3 H s 20 -0.171280 3 H s - 38 0.165010 9 H s + 28 0.225001 6 C py 3 -0.165029 1 C px + 34 -0.158587 7 H s 32 0.141795 6 C py + 13 0.137458 2 C py 12 0.135031 2 C px + 36 0.134077 8 H s 35 -0.127120 7 H s + 43 -0.123064 10 C py 42 0.120596 10 C px - Vector 13 Occ=2.000000D+00 E=-3.703053D-01 - MO Center= -4.4D-01, -2.6D-02, 1.3D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.442609D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.260992 1 C py 8 0.206283 1 C py - 42 0.197004 10 C px 21 0.190296 4 H s - 22 0.178826 4 H s + 27 0.192298 6 C px 4 0.186382 1 C py + 42 -0.179127 10 C px 12 -0.177057 2 C px + 23 -0.149965 5 H s 51 -0.149888 12 H s + 30 0.138854 6 C s 43 -0.137578 10 C py + 8 0.132564 1 C py 46 -0.131663 10 C px - Vector 14 Occ=2.000000D+00 E=-3.641015D-01 - MO Center= 5.0D-01, -2.2D-01, 2.9D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.362485D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.271916 6 C py 13 0.262552 2 C py - 43 -0.237164 10 C py 32 -0.219710 6 C py - 17 0.165185 2 C py 4 -0.159178 1 C py - 36 -0.159843 8 H s 37 -0.154877 8 H s + 44 0.234584 10 C pz 38 -0.169601 9 H s + 48 0.168695 10 C pz 5 0.159023 1 C pz + 39 -0.150464 9 H s 4 0.145389 1 C py + 21 0.129202 4 H s 49 0.128434 11 H s + 43 0.125591 10 C py 22 0.117449 4 H s - Vector 15 Occ=2.000000D+00 E=-3.336429D-01 - MO Center= 9.6D-03, 2.6D-01, 2.9D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.879121D-01 + MO Center= -8.5D-01, -1.5D-02, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.293865 2 C px 3 -0.238806 1 C px - 27 -0.230540 6 C px 16 0.202959 2 C px - 7 -0.192630 1 C px 31 -0.182281 6 C px - 42 -0.181541 10 C px 50 0.158412 11 H s - 46 -0.154257 10 C px + 5 0.278115 1 C pz 9 0.222154 1 C pz + 19 -0.192852 3 H s 44 -0.189056 10 C pz + 20 -0.178166 3 H s 21 0.151590 4 H s + 48 -0.151347 10 C pz 38 0.148041 9 H s + 43 -0.147945 10 C py 49 -0.140919 11 H s - Vector 16 Occ=2.000000D+00 E=-2.407465D-01 - MO Center= 2.3D-02, 6.5D-01, 3.1D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.703010D-01 + MO Center= -3.1D-01, -5.5D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.375815 10 C pz 44 0.348074 10 C pz - 18 0.313414 2 C pz 14 0.309066 2 C pz + 4 0.209500 1 C py 23 -0.196359 5 H s + 27 -0.194524 6 C px 24 -0.183756 5 H s + 8 0.170460 1 C py 3 -0.167091 1 C px + 42 0.145205 10 C px 5 -0.143316 1 C pz + 36 -0.143266 8 H s 37 -0.142557 8 H s - Vector 17 Occ=0.000000D+00 E= 3.558351D-02 - MO Center= -1.0D-03, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.596232D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635157 10 C pz 18 0.616372 2 C pz - 14 0.373733 2 C pz 20 0.337844 3 H s - 44 -0.338748 10 C pz 39 0.312988 9 H s - 24 -0.200691 5 H s 35 -0.184533 7 H s + 42 0.270793 10 C px 12 -0.231963 2 C px + 46 0.225799 10 C px 51 0.183142 12 H s + 52 0.182158 12 H s 3 0.178149 1 C px + 27 0.157796 6 C px 16 -0.143955 2 C px + 50 -0.143733 11 H s 7 0.137077 1 C px - Vector 18 Occ=0.000000D+00 E= 1.191185D-01 - MO Center= 1.4D-02, -3.6D-01, 7.0D-03, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.332944D-01 + MO Center= 3.0D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.260891 1 C s 30 1.203057 6 C s - 24 -0.676818 5 H s 37 -0.674153 8 H s - 22 -0.658091 4 H s 45 0.645783 10 C s - 35 -0.638269 7 H s 20 -0.617424 3 H s - 39 -0.607962 9 H s 52 -0.557966 12 H s + 13 0.254181 2 C py 43 -0.216926 10 C py + 17 0.176209 2 C py 3 -0.172933 1 C px + 44 0.171311 10 C pz 35 0.165696 7 H s + 47 -0.166344 10 C py 4 -0.158713 1 C py + 28 -0.153728 6 C py 34 0.149627 7 H s - Vector 19 Occ=0.000000D+00 E= 1.584168D-01 - MO Center= 2.7D-01, -3.4D-01, 5.6D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.407785D-01 + MO Center= 6.0D-01, -3.8D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.881172 8 H s 8 -0.727066 1 C py - 32 -0.724418 6 C py 35 -0.704815 7 H s - 22 0.698024 4 H s 24 -0.693921 5 H s - 52 0.617409 12 H s 39 -0.606959 9 H s - 20 -0.520175 3 H s 45 -0.450868 10 C s + 33 0.328918 6 C pz 29 0.302804 6 C pz + 18 0.282310 2 C pz 14 0.273036 2 C pz + 32 0.185091 6 C py 28 0.174344 6 C py + 13 0.136291 2 C py 17 0.135636 2 C py + 39 0.133076 9 H s 20 0.127625 3 H s - Vector 20 Occ=0.000000D+00 E= 1.681615D-01 - MO Center= -3.0D-01, 7.1D-01, 8.5D-02, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.755739D-02 + MO Center= 5.1D-01, -3.7D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.073281 11 H s 52 -0.851479 12 H s - 46 0.823881 10 C px 22 0.687234 4 H s - 7 0.639285 1 C px 31 0.477701 6 C px - 6 0.457808 1 C s 30 -0.451846 6 C s - 24 -0.437005 5 H s 35 0.396945 7 H s + 33 -0.550902 6 C pz 18 0.537065 2 C pz + 20 0.340713 3 H s 14 0.326780 2 C pz + 32 -0.320845 6 C py 17 0.297677 2 C py + 29 -0.289723 6 C pz 39 0.290703 9 H s + 22 -0.212261 4 H s 50 -0.200393 11 H s - Vector 21 Occ=0.000000D+00 E= 1.842801D-01 - MO Center= -3.0D-01, -7.6D-01, -7.2D-02, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.181325D-01 + MO Center= -2.3D-01, 6.6D-02, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.777972 1 C s 30 -1.492390 6 C s - 22 -0.925706 4 H s 20 -0.897892 3 H s - 35 0.771052 7 H s 39 0.748309 9 H s - 24 -0.625058 5 H s 37 0.619292 8 H s - 7 -0.336048 1 C px 52 0.319987 12 H s + 6 1.239717 1 C s 45 1.220331 10 C s + 22 -0.666576 4 H s 39 -0.654120 9 H s + 52 -0.645155 12 H s 50 -0.641563 11 H s + 24 -0.637368 5 H s 30 0.639403 6 C s + 20 -0.629245 3 H s 37 -0.534582 8 H s - Vector 22 Occ=0.000000D+00 E= 1.876820D-01 - MO Center= 2.1D-01, 1.5D-01, -2.4D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.553873D-01 + MO Center= -3.1D-02, 2.0D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.228087 10 C s 30 -0.948780 6 C s - 39 0.930180 9 H s 52 -0.784545 12 H s - 50 -0.764627 11 H s 33 0.676397 6 C pz - 24 -0.662434 5 H s 37 0.620291 8 H s - 9 0.568280 1 C pz 20 0.516440 3 H s + 52 0.862240 12 H s 46 -0.798679 10 C px + 24 0.779164 5 H s 50 -0.678004 11 H s + 39 -0.657269 9 H s 22 -0.593260 4 H s + 37 0.566352 8 H s 8 0.479778 1 C py + 20 -0.475081 3 H s 30 -0.444606 6 C s - Vector 23 Occ=0.000000D+00 E= 2.015538D-01 - MO Center= -4.0D-01, -6.9D-02, 1.2D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.684509D-01 + MO Center= 5.2D-01, -5.6D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.260489 10 C s 9 -0.926754 1 C pz - 20 -0.892273 3 H s 24 0.853686 5 H s - 50 -0.788282 11 H s 52 -0.632086 12 H s - 30 -0.609174 6 C s 35 0.558315 7 H s - 33 -0.535206 6 C pz 22 0.490562 4 H s + 35 1.028830 7 H s 37 -0.911432 8 H s + 24 0.708837 5 H s 32 0.680264 6 C py + 8 0.611815 1 C py 52 -0.471860 12 H s + 22 -0.408241 4 H s 50 0.396817 11 H s + 6 0.384458 1 C s 46 0.385889 10 C px - Vector 24 Occ=0.000000D+00 E= 2.067123D-01 - MO Center= 2.7D-01, -1.1D+00, -1.0D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.833547D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.112132 7 H s 39 1.082334 9 H s - 33 1.048158 6 C pz 20 -0.894537 3 H s - 9 -0.789136 1 C pz 24 0.765475 5 H s - 30 0.327298 6 C s 37 -0.323206 8 H s - 45 -0.291136 10 C s 29 0.268962 6 C pz + 6 1.780316 1 C s 45 -1.542813 10 C s + 20 -0.846925 3 H s 22 -0.846265 4 H s + 39 0.790918 9 H s 24 -0.754779 5 H s + 50 0.709693 11 H s 52 0.697806 12 H s + 7 -0.304535 1 C px 47 -0.232712 10 C py - Vector 25 Occ=0.000000D+00 E= 2.351881D-01 - MO Center= 1.1D-01, 1.5D-01, 1.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.902526D-01 + MO Center= 7.9D-02, -8.2D-02, -2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -1.053633 8 H s 22 1.002362 4 H s - 32 0.929760 6 C py 8 -0.799897 1 C py - 50 -0.756222 11 H s 52 0.723971 12 H s - 24 -0.650049 5 H s 46 -0.633026 10 C px - 35 0.598581 7 H s 30 0.499312 6 C s + 30 1.103689 6 C s 39 0.888457 9 H s + 37 -0.723849 8 H s 20 0.680746 3 H s + 50 -0.675401 11 H s 35 -0.658732 7 H s + 22 -0.649602 4 H s 45 -0.599448 10 C s + 48 0.595053 10 C pz 8 0.521985 1 C py - Vector 26 Occ=0.000000D+00 E= 2.531018D-01 - MO Center= -8.3D-02, -3.4D-01, 5.6D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.996616D-01 + MO Center= 2.2D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.853122 2 C s 6 -1.132947 1 C s - 31 1.052220 6 C px 30 -1.041494 6 C s - 7 -0.979910 1 C px 45 -0.735139 10 C s - 17 -0.697853 2 C py 8 -0.560014 1 C py - 47 0.380025 10 C py 37 -0.299082 8 H s + 30 1.443366 6 C s 35 -0.885669 7 H s + 45 -0.794689 10 C s 37 -0.779421 8 H s + 22 0.724605 4 H s 9 -0.675993 1 C pz + 20 -0.647342 3 H s 52 0.637640 12 H s + 50 0.621055 11 H s 6 -0.530792 1 C s - Vector 27 Occ=0.000000D+00 E= 3.457314D-01 - MO Center= 8.0D-02, 2.2D-01, 9.0D-03, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.076098D-01 + MO Center= -8.2D-01, 2.9D-01, -5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.333163 2 C px 46 -1.472916 10 C px - 30 -1.148619 6 C s 52 1.146911 12 H s - 6 1.093666 1 C s 50 -1.075760 11 H s - 32 -0.983640 6 C py 31 0.955021 6 C px - 8 0.946738 1 C py 7 0.925849 1 C px + 20 1.065583 3 H s 39 -1.026110 9 H s + 50 1.002043 11 H s 22 -0.842872 4 H s + 9 0.836912 1 C pz 48 -0.804841 10 C pz + 47 -0.525203 10 C py 8 0.329736 1 C py + 45 -0.269596 10 C s 52 0.258993 12 H s - Vector 28 Occ=0.000000D+00 E= 4.304511D-01 - MO Center= 4.5D-02, 1.2D+00, 2.4D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354123D-01 + MO Center= 2.1D-01, -1.9D-01, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.098099 2 C py 45 -2.907232 10 C s - 47 2.848200 10 C py 15 2.304629 2 C s - 7 0.884649 1 C px 31 -0.862445 6 C px - 37 0.628494 8 H s 22 0.603328 4 H s - 6 0.505571 1 C s 50 -0.420262 11 H s + 24 1.067295 5 H s 52 -1.010884 12 H s + 35 -0.821639 7 H s 46 0.818231 10 C px + 37 0.688129 8 H s 8 0.679111 1 C py + 22 -0.606854 4 H s 45 0.582270 10 C s + 50 0.569575 11 H s 32 -0.478875 6 C py - Vector 29 Occ=0.000000D+00 E= 6.506827D-01 - MO Center= -6.3D-02, -5.0D-01, 3.0D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.552208D-01 + MO Center= -2.5D-01, -3.9D-02, -9.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.583116 6 C px 8 0.509326 1 C py - 27 -0.464266 6 C px 7 -0.451321 1 C px - 3 0.396236 1 C px 21 -0.373075 4 H s - 43 0.363072 10 C py 36 -0.349757 8 H s - 4 -0.327812 1 C py 32 0.311259 6 C py + 15 2.865040 2 C s 6 -1.107597 1 C s + 45 -1.080393 10 C s 7 -0.999504 1 C px + 47 0.976522 10 C py 30 -0.734682 6 C s + 16 -0.607555 2 C px 8 -0.532028 1 C py + 48 -0.372476 10 C pz 46 0.369648 10 C px + + Vector 27 Occ=0.000000D+00 E= 3.451789D-01 + MO Center= 3.0D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.785721 2 C py 16 1.353015 2 C px + 7 1.273833 1 C px 32 -1.214199 6 C py + 45 -1.212905 10 C s 37 1.152435 8 H s + 47 1.137936 10 C py 6 1.121901 1 C s + 35 -1.096919 7 H s 18 -0.769832 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331285D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.922818 6 C s 16 -2.589260 2 C px + 31 -2.433231 6 C px 15 -2.326831 2 C s + 17 1.275152 2 C py 32 1.167037 6 C py + 18 -1.153418 2 C pz 33 -0.984420 6 C pz + 8 -0.851817 1 C py 46 0.816288 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503730D-01 + MO Center= -4.0D-01, 9.5D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587595 10 C px 8 0.570993 1 C py + 42 0.460732 10 C px 4 -0.452806 1 C py + 9 -0.370397 1 C pz 23 0.365324 5 H s + 51 0.355138 12 H s 47 -0.348747 10 C py + 15 -0.307453 2 C s 27 -0.301877 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898696D-01 + MO Center= -3.7D-01, -5.7D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.073576 1 C px 3 -0.705130 1 C px + 16 0.640563 2 C px 32 -0.559745 6 C py + 46 -0.447155 10 C px 31 -0.410456 6 C px + 6 0.361328 1 C s 48 -0.350689 10 C pz + 27 0.322093 6 C px 15 -0.302817 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.051904D-01 + MO Center= 4.1D-01, -5.0D-02, 4.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.825847 10 C py 29 -0.605292 6 C pz + 9 0.570652 1 C pz 33 0.553920 6 C pz + 43 -0.448966 10 C py 14 -0.385928 2 C pz + 17 0.383969 2 C py 16 -0.316344 2 C px + 49 -0.283152 11 H s 5 -0.274476 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.176739D-01 + MO Center= 1.8D-01, 2.2D-01, -3.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.704313 2 C px 47 -0.699186 10 C py + 48 0.652873 10 C pz 8 0.609333 1 C py + 15 -0.574951 2 C s 43 0.504223 10 C py + 7 0.489438 1 C px 44 -0.482764 10 C pz + 30 -0.434255 6 C s 18 0.414698 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675241D-01 + MO Center= -2.9D-01, 1.5D-01, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.925178 10 C pz 9 -0.739680 1 C pz + 47 0.610706 10 C py 44 -0.583757 10 C pz + 8 -0.579820 1 C py 5 0.457025 1 C pz + 19 -0.342230 3 H s 38 0.340940 9 H s + 4 0.318652 1 C py 21 0.310629 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.157072D-01 + MO Center= 5.9D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.687543 6 C pz 29 -0.607227 6 C pz + 17 -0.574658 2 C py 32 0.539771 6 C py + 16 0.526699 2 C px 30 -0.504368 6 C s + 28 -0.479348 6 C py 48 -0.458111 10 C pz + 9 -0.323762 1 C pz 14 0.323432 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.426575D-01 + MO Center= 3.9D-01, -7.0D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.820284 2 C px 17 0.750370 2 C py + 13 -0.643651 2 C py 47 0.629283 10 C py + 30 -0.554495 6 C s 8 0.515080 1 C py + 34 0.475136 7 H s 48 -0.450304 10 C pz + 9 -0.399144 1 C pz 51 -0.377378 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522373D-01 + MO Center= 9.1D-01, -4.7D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.647380 1 C px 36 -0.644542 8 H s + 12 -0.589166 2 C px 31 0.488971 6 C px + 17 0.472807 2 C py 16 0.466195 2 C px + 30 0.456261 6 C s 34 -0.433332 7 H s + 27 -0.409264 6 C px 46 0.343826 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.818311D-01 + MO Center= -9.9D-02, -3.3D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.543981 2 C pz 9 -1.012345 1 C pz + 16 1.003324 2 C px 30 -0.948077 6 C s + 45 0.741637 10 C s 46 -0.703894 10 C px + 14 -0.629843 2 C pz 6 0.571105 1 C s + 17 -0.543069 2 C py 7 -0.490125 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.327498D-01 + MO Center= -1.8D-01, -2.9D-02, -7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.196950 1 C py 16 1.176156 2 C px + 17 -1.100208 2 C py 48 0.997394 10 C pz + 30 -0.880084 6 C s 46 -0.822787 10 C px + 9 0.725259 1 C pz 47 0.717081 10 C py + 22 -0.709589 4 H s 50 -0.703432 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.760616D-01 + MO Center= -6.5D-01, 1.6D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.911431 2 C px 30 -0.810619 6 C s + 18 0.692473 2 C pz 20 -0.556807 3 H s + 9 -0.547649 1 C pz 19 0.534671 3 H s + 8 0.521225 1 C py 17 -0.498545 2 C py + 38 0.483004 9 H s 21 0.474869 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.933245D-01 + MO Center= 1.9D-01, 9.0D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.429770 10 C px 17 -1.017008 2 C py + 16 -0.931383 2 C px 52 -0.898312 12 H s + 6 -0.782865 1 C s 9 -0.770421 1 C pz + 8 0.761739 1 C py 24 0.701902 5 H s + 37 -0.696419 8 H s 42 -0.684997 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042078D+00 + MO Center= -6.2D-01, -3.9D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.829987 3 H s 18 0.698303 2 C pz + 19 -0.636759 3 H s 50 -0.531453 11 H s + 39 0.525216 9 H s 37 -0.520112 8 H s + 21 0.516335 4 H s 22 -0.485392 4 H s + 49 0.486858 11 H s 31 0.478652 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.055991D+00 + MO Center= 6.5D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386727 6 C py 35 1.231207 7 H s + 37 -1.229881 8 H s 31 0.890104 6 C px + 46 -0.791264 10 C px 22 0.760418 4 H s + 28 -0.684336 6 C py 8 -0.596346 1 C py + 52 0.550540 12 H s 33 -0.546878 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084066D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.131781 9 H s 20 -0.908734 3 H s + 50 -0.748296 11 H s 38 -0.742250 9 H s + 22 0.686043 4 H s 19 0.543263 3 H s + 48 0.490216 10 C pz 9 -0.454411 1 C pz + 49 0.437489 11 H s 44 -0.423437 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088084D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.818113 5 H s 24 -0.619275 5 H s + 32 -0.591250 6 C py 51 -0.577395 12 H s + 46 0.508874 10 C px 31 -0.491401 6 C px + 49 0.478910 11 H s 21 -0.471408 4 H s + 22 0.456677 4 H s 50 -0.424868 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115795D+00 + MO Center= 1.2D-01, -2.0D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.027148 5 H s 51 -0.750417 12 H s + 52 0.745699 12 H s 23 -0.718672 5 H s + 35 -0.617828 7 H s 30 0.549089 6 C s + 37 -0.522676 8 H s 6 -0.503326 1 C s + 31 0.493092 6 C px 16 -0.377387 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.147007D+00 + MO Center= -1.1D-01, 4.9D-01, -3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.030092 10 C py 52 -0.962592 12 H s + 17 0.709831 2 C py 16 -0.620780 2 C px + 6 -0.613478 1 C s 50 -0.597093 11 H s + 24 0.593858 5 H s 46 0.595517 10 C px + 31 -0.568723 6 C px 38 0.529424 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164027D+00 + MO Center= -4.6D-03, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.609347 2 C px 30 -1.581968 6 C s + 31 1.374073 6 C px 17 -1.280010 2 C py + 18 1.137912 2 C pz 45 0.861685 10 C s + 8 0.780376 1 C py 35 -0.721587 7 H s + 15 0.637469 2 C s 12 -0.633764 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.429022D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.333852 6 C s 26 -1.262352 6 C s + 11 -0.926891 2 C s 15 0.880468 2 C s + 16 -0.847187 2 C px 37 -0.627464 8 H s + 35 -0.600171 7 H s 2 -0.549149 1 C s + 45 0.544277 10 C s 41 -0.528306 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516723D+00 + MO Center= 6.6D-01, -4.5D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.085221 2 C py 32 -2.266026 6 C py + 16 2.242802 2 C px 45 -1.600459 10 C s + 31 -1.444275 6 C px 18 -1.344627 2 C pz + 6 1.303541 1 C s 33 1.042896 6 C pz + 7 0.823577 1 C px 35 -0.822778 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752900D+00 + MO Center= 4.3D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.625222 6 C s 6 -2.193802 1 C s + 16 -1.828108 2 C px 45 -1.766185 10 C s + 15 -1.641726 2 C s 26 -1.283514 6 C s + 2 0.985154 1 C s 41 0.971698 10 C s + 31 -0.829272 6 C px 32 0.733892 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.904019D+00 + MO Center= 1.4D-01, -6.5D-03, 3.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.100688 2 C s 45 -2.935674 10 C s + 30 -2.386642 6 C s 6 -2.251843 1 C s + 11 -1.651593 2 C s 41 1.039091 10 C s + 2 0.785191 1 C s 31 0.645302 6 C px + 47 0.563094 10 C py 7 -0.547322 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044200D+00 + MO Center= -5.8D-01, 8.0D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.259619 1 C s 45 -3.844499 10 C s + 17 2.180400 2 C py 16 1.652074 2 C px + 2 -1.555321 1 C s 41 1.439592 10 C s + 18 -0.872645 2 C pz 7 0.797170 1 C px + 32 -0.794081 6 C py 47 0.761177 10 C py center of mass -------------- - x = -0.01123507 y = 0.05147563 z = 0.05523668 + x = 0.16327898 y = -0.23927239 z = 0.11386603 moments of inertia (a.u.) ------------------ - 200.496166891693 -4.052509963405 18.648449264392 - -4.052509963405 213.798315769062 0.089983744346 - 18.648449264392 0.089983744346 387.779808318731 + 209.234174864413 -23.134261387598 -22.066254053011 + -23.134261387598 248.573236870755 74.740720972032 + -22.066254053011 74.740720972032 340.197243835579 Multipole analysis of the density --------------------------------- @@ -130426,19 +223412,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.023188 0.192199 0.192199 -0.407585 - 1 0 1 0 -0.202681 -0.195926 -0.195926 0.189172 - 1 0 0 1 -0.078644 -0.738866 -0.738866 1.399087 + 1 1 0 0 -0.159718 -2.134900 -2.134900 4.110082 + 1 0 1 0 0.045776 3.641859 3.641859 -7.237942 + 1 0 0 1 -0.112451 -1.493160 -1.493160 2.873870 - 2 2 0 0 -18.853963 -75.186772 -75.186772 131.519581 - 2 1 1 0 0.057383 -1.239699 -1.239699 2.536781 - 2 1 0 1 -0.164937 5.852695 5.852695 -11.870327 - 2 0 2 0 -19.202077 -69.932252 -69.932252 120.662427 - 2 0 1 1 -0.167925 0.058503 0.058503 -0.284932 - 2 0 0 2 -20.855851 -16.666465 -16.666465 12.477078 + 2 2 0 0 -19.125784 -71.370764 -71.370764 123.615745 + 2 1 1 0 0.369228 -7.137031 -7.137031 14.643290 + 2 1 0 1 0.058126 -6.719281 -6.719281 13.496688 + 2 0 2 0 -19.447051 -60.094757 -60.094757 100.742463 + 2 0 1 1 -0.566655 23.508728 23.508728 -47.584112 + 2 0 0 2 -20.493194 -30.847338 -30.847338 41.201482 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -130459,28 +223506,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.452304 -1.242330 0.275817 0.000459 -0.001162 -0.000445 - 2 C -0.014845 0.257849 0.166971 0.000111 -0.000147 0.002470 - 3 H -2.753262 -2.230234 -1.529619 -0.000441 -0.000865 -0.000375 - 4 H -4.074373 -0.015227 0.621128 0.001656 -0.000223 -0.000792 - 5 H -2.369413 -2.703047 1.744967 0.000168 -0.001305 -0.001332 - 6 C 2.323167 -1.331663 -0.195345 -0.000215 0.000853 0.001533 - 7 H 2.442056 -2.874706 1.177758 0.000606 0.001155 0.000070 - 8 H 4.058315 -0.214405 -0.098292 0.000307 -0.000694 0.000281 - 9 H 2.147926 -2.131109 -2.093366 -0.006023 0.006911 0.002189 - 10 C 0.107179 2.768887 0.035887 0.000907 -0.000624 -0.000686 - 11 H -1.562022 3.952841 0.110955 0.000475 -0.001295 -0.000768 - 12 H 1.924009 3.688597 -0.234423 0.001991 -0.002604 -0.002146 + 1 C -2.260789 -1.552126 0.365673 -0.000231 0.000764 -0.002135 + 2 C 0.304782 -0.285751 0.278332 -0.000798 0.001381 -0.001125 + 3 H -2.892564 -2.085073 -1.545364 -0.002126 -0.001109 -0.001062 + 4 H -3.692204 -0.265156 1.134651 0.000107 0.000147 -0.001272 + 5 H -2.190236 -3.257914 1.521915 0.001577 0.001778 -0.001318 + 6 C 2.419436 -1.317617 1.156673 -0.000305 0.000316 -0.005586 + 7 H 2.400707 -3.087237 2.174063 -0.002366 0.004166 -0.000592 + 8 H 4.217320 -0.360098 0.910821 -0.000995 0.001802 -0.002433 + 9 H 0.025322 1.457496 -3.143375 0.005410 -0.015097 0.006621 + 10 C 0.378426 2.127508 -1.214883 -0.000869 0.001713 0.001995 + 11 H -1.041014 3.487123 -0.539837 0.001239 0.002755 0.007040 + 12 H 2.231624 3.040833 -1.153775 -0.000644 0.001385 -0.000133 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.37093475782189 + neb: final energy -156.36924635889085 neb: running bead 3 NWChem DFT Module @@ -130490,6 +223537,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -130506,9 +223563,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -130537,7 +223594,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -130549,315 +223606,569 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 925.8 - Time prior to 1st pass: 925.8 + Time after variat. SCF: 145.9 + Time prior to 1st pass: 145.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.788D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3609820935 -2.76D+02 1.15D-04 3.16D-05 926.5 - d= 0,ls=0.0,diis 2 -156.3609896809 -7.59D-06 2.05D-05 3.41D-07 926.8 - d= 0,ls=0.0,diis 3 -156.3609897303 -4.94D-08 8.90D-06 3.30D-07 927.1 - d= 0,ls=0.0,diis 4 -156.3609897715 -4.11D-08 2.47D-06 1.75D-08 927.4 - d= 0,ls=0.0,diis 5 -156.3609897733 -1.88D-09 9.17D-07 3.68D-09 927.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3609897738 -4.83D-10 1.46D-07 3.30D-11 928.0 - d= 0,ls=0.0,diis 7 -156.3609897738 -7.05D-12 2.65D-08 5.03D-13 928.3 + d= 0,ls=0.0,diis 1 -156.3711865514 -2.76D+02 2.94D-05 1.76D-06 146.0 + d= 0,ls=0.0,diis 2 -156.3711868433 -2.92D-07 1.60D-05 2.94D-07 146.0 + d= 0,ls=0.0,diis 3 -156.3711868280 1.53D-08 9.54D-06 4.09D-07 146.1 - Total DFT energy = -156.360989773832 - One electron energy = -446.189020205379 - Coulomb energy = 194.370662687273 - Exchange-Corr. energy = -24.603142511120 - Nuclear repulsion energy = 120.060510255393 + Total DFT energy = -156.371186827998 + One electron energy = -445.410320600527 + Coulomb energy = 193.978699994770 + Exchange-Corr. energy = -24.599528761623 + Nuclear repulsion energy = 119.659962539383 - Numeric. integr. density = 31.999980005037 + Numeric. integr. density = 31.999991352618 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009813D+01 - MO Center= 5.2D-02, 1.5D+00, 1.6D-02, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012793D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985200 10 C s + 10 0.985430 2 C s 11 0.110134 2 C s + 15 -0.095778 2 C s 30 0.033383 6 C s - Vector 5 Occ=2.000000D+00 E=-8.094032D-01 - MO Center= 5.5D-02, 5.0D-02, 4.2D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011362D+01 + MO Center= -1.2D+00, -8.0D-01, 1.9D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.341102 2 C s 30 0.252464 6 C s - 6 0.221911 1 C s 45 0.184524 10 C s - 11 0.168305 2 C s 10 -0.162141 2 C s + 1 0.980643 1 C s 2 0.112183 1 C s + 40 -0.103790 10 C s 6 -0.095112 1 C s - Vector 6 Occ=2.000000D+00 E=-6.918969D-01 - MO Center= -5.0D-01, -5.4D-01, 7.8D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011110D+01 + MO Center= 1.8D-01, 1.1D+00, -6.4D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.536231 1 C s 30 -0.354302 6 C s - 1 -0.175780 1 C s 2 0.166375 1 C s + 40 0.980544 10 C s 41 0.111767 10 C s + 1 0.102518 1 C s 45 -0.093198 10 C s - Vector 7 Occ=2.000000D+00 E=-6.770076D-01 - MO Center= 3.5D-01, 3.8D-01, -1.9D-04, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.009990D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413498 10 C s 30 0.400297 6 C s - 13 -0.194037 2 C py 41 -0.169271 10 C s - 40 0.161748 10 C s + 25 0.985132 6 C s 26 0.106538 6 C s + 30 -0.081394 6 C s 15 0.025521 2 C s - Vector 8 Occ=2.000000D+00 E=-5.173171D-01 - MO Center= 4.0D-02, 4.2D-01, 4.0D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.054610D-01 + MO Center= 1.2D-01, -1.2D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477059 2 C s 45 -0.285252 10 C s - 43 -0.203762 10 C py 30 -0.202397 6 C s - 6 -0.186603 1 C s 27 -0.150183 6 C px + 15 0.332687 2 C s 45 0.244703 10 C s + 6 0.233129 1 C s 30 0.196146 6 C s + 11 0.171341 2 C s 10 -0.162313 2 C s + 26 0.112531 6 C s 40 -0.102508 10 C s + 25 -0.101883 6 C s 41 0.101658 10 C s - Vector 9 Occ=2.000000D+00 E=-4.528788D-01 - MO Center= 4.6D-02, 3.4D-01, 6.5D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.907470D-01 + MO Center= -5.5D-01, -6.1D-02, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.252889 10 C px 12 0.191014 2 C px - 28 0.186227 6 C py 46 0.163067 10 C px - 49 -0.158342 11 H s + 6 0.502690 1 C s 45 -0.415998 10 C s + 1 -0.164520 1 C s 2 0.155563 1 C s + 40 0.135782 10 C s 41 -0.127647 10 C s + 13 -0.100545 2 C py 23 0.099933 5 H s + 12 -0.098299 2 C px 19 0.093075 3 H s - Vector 10 Occ=2.000000D+00 E=-4.445078D-01 - MO Center= 5.9D-03, 1.1D-01, 8.8D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787001D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.214961 2 C py 27 0.209673 6 C px - 43 -0.202511 10 C py 3 -0.174500 1 C px - 21 0.152442 4 H s 36 0.151591 8 H s + 30 0.415116 6 C s 45 -0.348800 10 C s + 6 -0.223154 1 C s 26 0.172431 6 C s + 25 -0.163834 6 C s 12 0.152876 2 C px + 40 0.113616 10 C s 41 -0.108747 10 C s + 34 0.096821 7 H s 13 -0.094235 2 C py - Vector 11 Occ=2.000000D+00 E=-4.358636D-01 - MO Center= 7.8D-02, -5.3D-01, -6.4D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.189256D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.255426 6 C pz 5 0.199050 1 C pz - 33 0.181604 6 C pz 38 -0.177402 9 H s - 39 -0.159053 9 H s + 15 0.468617 2 C s 30 -0.281302 6 C s + 45 -0.193658 10 C s 6 -0.186585 1 C s + 27 -0.179082 6 C px 3 0.144480 1 C px + 43 -0.141584 10 C py 11 0.138217 2 C s + 10 -0.134456 2 C s 36 -0.125280 8 H s - Vector 12 Occ=2.000000D+00 E=-3.877063D-01 - MO Center= -4.7D-01, -7.9D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.518475D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.306692 1 C pz 9 0.244921 1 C pz - 29 -0.217115 6 C pz 19 -0.209820 3 H s - 20 -0.196986 3 H s 33 -0.174426 6 C pz + 28 0.227929 6 C py 3 -0.169495 1 C px + 34 -0.158910 7 H s 32 0.144914 6 C py + 13 0.143267 2 C py 12 0.136948 2 C px + 36 0.132989 8 H s 42 0.127689 10 C px + 35 -0.127044 7 H s 27 0.117203 6 C px - Vector 13 Occ=2.000000D+00 E=-3.717612D-01 - MO Center= -5.0D-01, -1.3D-02, 2.0D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.439820D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.276417 1 C py 8 0.217806 1 C py - 42 0.202289 10 C px 23 -0.172002 5 H s - 21 0.170431 4 H s 24 -0.168401 5 H s - 22 0.157245 4 H s 51 0.154798 12 H s - 52 0.152229 12 H s + 27 0.196674 6 C px 4 0.193899 1 C py + 42 -0.177628 10 C px 12 -0.174569 2 C px + 23 -0.153409 5 H s 51 -0.147651 12 H s + 8 0.138580 1 C py 30 0.133269 6 C s + 43 -0.132609 10 C py 46 -0.130819 10 C px - Vector 14 Occ=2.000000D+00 E=-3.615148D-01 - MO Center= 6.4D-01, -3.0D-01, 7.9D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.336605D-01 + MO Center= -4.7D-01, 2.7D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.264899 6 C py 13 -0.237513 2 C py - 32 0.213150 6 C py 43 0.208822 10 C py - 36 0.184057 8 H s 37 0.184202 8 H s - 35 -0.159051 7 H s 34 -0.150604 7 H s + 44 0.224605 10 C pz 5 0.181522 1 C pz + 48 0.163524 10 C pz 38 -0.161782 9 H s + 39 -0.145517 9 H s 4 0.136517 1 C py + 43 0.134370 10 C py 9 0.132774 1 C pz + 49 0.130068 11 H s 21 0.128127 4 H s - Vector 15 Occ=2.000000D+00 E=-3.302113D-01 - MO Center= 4.4D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.863329D-01 + MO Center= -8.0D-01, 7.0D-02, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.291771 2 C px 3 -0.224315 1 C px - 27 -0.219896 6 C px 16 0.205741 2 C px - 7 -0.184857 1 C px 31 -0.173367 6 C px - 42 -0.169537 10 C px 50 0.163686 11 H s + 5 0.266515 1 C pz 9 0.213090 1 C pz + 44 -0.203524 10 C pz 19 -0.185483 3 H s + 20 -0.170612 3 H s 48 -0.162316 10 C pz + 38 0.158197 9 H s 43 -0.152566 10 C py + 21 0.151276 4 H s 49 -0.142847 11 H s - Vector 16 Occ=2.000000D+00 E=-2.371554D-01 - MO Center= 2.7D-02, 6.7D-01, 4.9D-02, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.698815D-01 + MO Center= -2.7D-01, -4.9D-01, 2.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.371681 10 C pz 44 0.345385 10 C pz - 18 0.318864 2 C pz 14 0.307343 2 C pz + 4 0.210011 1 C py 23 -0.195543 5 H s + 24 -0.183823 5 H s 27 -0.180941 6 C px + 8 0.169839 1 C py 42 0.166428 10 C px + 3 -0.152106 1 C px 5 -0.145279 1 C pz + 36 -0.140590 8 H s 37 -0.137992 8 H s - Vector 17 Occ=0.000000D+00 E= 3.296992D-02 - MO Center= -3.7D-02, 5.6D-01, 4.9D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.622450D-01 + MO Center= 2.0D-01, 4.5D-01, -2.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.618218 2 C pz 48 -0.619222 10 C pz - 20 0.406462 3 H s 14 0.371503 2 C pz - 39 0.355046 9 H s 44 -0.326682 10 C pz - 6 -0.161340 1 C s + 42 0.257518 10 C px 12 -0.231802 2 C px + 46 0.215250 10 C px 3 0.179180 1 C px + 51 0.169627 12 H s 27 0.167273 6 C px + 52 0.165664 12 H s 16 -0.144600 2 C px + 50 -0.144031 11 H s 7 0.137690 1 C px - Vector 18 Occ=0.000000D+00 E= 1.172774D-01 - MO Center= 5.4D-02, -4.4D-01, 8.8D-03, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.337506D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.244107 1 C s 30 1.182179 6 C s - 24 -0.733036 5 H s 35 -0.661939 7 H s - 39 -0.638327 9 H s 37 -0.620096 8 H s - 22 -0.607137 4 H s 45 0.588328 10 C s - 20 -0.577882 3 H s 52 -0.561478 12 H s + 13 0.244751 2 C py 43 -0.216161 10 C py + 3 -0.184389 1 C px 17 0.168895 2 C py + 47 -0.166710 10 C py 35 0.160466 7 H s + 4 -0.159428 1 C py 44 0.158381 10 C pz + 28 -0.150632 6 C py 34 0.145695 7 H s - Vector 19 Occ=0.000000D+00 E= 1.590293D-01 - MO Center= 4.4D-01, -2.3D-01, 1.1D-01, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.410536D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.944830 8 H s 35 -0.720521 7 H s - 22 0.708521 4 H s 32 -0.705046 6 C py - 8 -0.691123 1 C py 52 0.688919 12 H s - 24 -0.649628 5 H s 39 -0.571435 9 H s - 45 -0.496864 10 C s 31 -0.486695 6 C px + 33 0.331101 6 C pz 29 0.304832 6 C pz + 18 0.278184 2 C pz 14 0.268949 2 C pz + 32 0.181133 6 C py 28 0.170054 6 C py + 13 0.144233 2 C py 17 0.141903 2 C py + 39 0.132062 9 H s 20 0.127946 3 H s - Vector 20 Occ=0.000000D+00 E= 1.694092D-01 - MO Center= -3.7D-01, 6.8D-01, 1.2D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.664511D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.160500 11 H s 46 0.785208 10 C px - 22 0.734066 4 H s 52 -0.704563 12 H s - 7 0.665982 1 C px 35 0.497767 7 H s - 31 0.408976 6 C px 24 -0.386255 5 H s - 16 0.360646 2 C px 33 -0.359779 6 C pz + 33 -0.553989 6 C pz 18 0.528864 2 C pz + 20 0.326832 3 H s 14 0.324371 2 C pz + 32 -0.313214 6 C py 17 0.303871 2 C py + 39 0.297693 9 H s 29 -0.292451 6 C pz + 22 -0.216108 4 H s 50 -0.202070 11 H s - Vector 21 Occ=0.000000D+00 E= 1.790791D-01 - MO Center= -1.3D-01, 6.1D-02, -2.3D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.188501D-01 + MO Center= -2.2D-01, 5.1D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.044089 10 C s 52 -0.879439 12 H s - 20 0.804272 3 H s 39 0.751136 9 H s - 22 0.681951 4 H s 6 -0.651099 1 C s - 33 0.617762 6 C pz 9 0.592031 1 C pz - 35 -0.592279 7 H s 24 -0.532565 5 H s + 6 1.249570 1 C s 45 1.216345 10 C s + 52 -0.666758 12 H s 22 -0.663130 4 H s + 24 -0.654872 5 H s 30 0.646283 6 C s + 50 -0.637153 11 H s 20 -0.626065 3 H s + 39 -0.628803 9 H s 37 -0.543236 8 H s - Vector 22 Occ=0.000000D+00 E= 1.838046D-01 - MO Center= -1.2D-01, -8.7D-01, -1.4D-01, r^2= 5.5D+00 + Vector 19 Occ=0.000000D+00 E= 1.569139D-01 + MO Center= -8.1D-02, 2.1D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.744331 1 C s 30 -1.584119 6 C s - 39 1.027002 9 H s 24 -0.909444 5 H s - 20 -0.775773 3 H s 22 -0.666361 4 H s - 37 0.664916 8 H s 35 0.529792 7 H s - 33 0.354005 6 C pz 16 0.310871 2 C px + 52 0.859469 12 H s 46 -0.800387 10 C px + 24 0.748077 5 H s 50 -0.687839 11 H s + 22 -0.650408 4 H s 39 -0.639790 9 H s + 37 0.571215 8 H s 20 -0.516787 3 H s + 8 0.484473 1 C py 7 -0.436356 1 C px - Vector 23 Occ=0.000000D+00 E= 2.039024D-01 - MO Center= 6.5D-02, 2.1D-01, 9.6D-02, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.679353D-01 + MO Center= 5.1D-01, -5.6D-01, 4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.389930 10 C s 50 -0.919257 11 H s - 30 -0.885985 6 C s 9 -0.703315 1 C pz - 37 0.704266 8 H s 52 -0.701190 12 H s - 35 0.692410 7 H s 20 -0.668521 3 H s - 33 -0.637050 6 C pz 24 0.608677 5 H s + 35 1.038828 7 H s 37 -0.893001 8 H s + 32 0.680596 6 C py 24 0.674160 5 H s + 8 0.586409 1 C py 52 -0.444116 12 H s + 6 0.441316 1 C s 45 -0.427173 10 C s + 22 -0.413453 4 H s 50 0.406468 11 H s - Vector 24 Occ=0.000000D+00 E= 2.085348D-01 - MO Center= -2.0D-01, -9.5D-01, -1.9D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.836320D-01 + MO Center= -6.8D-01, 7.4D-02, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.132305 3 H s 9 0.968529 1 C pz - 39 -0.928510 9 H s 35 0.889256 7 H s - 33 -0.848296 6 C pz 24 -0.682117 5 H s - 22 -0.590194 4 H s 30 -0.469509 6 C s - 37 0.469725 8 H s 15 0.340521 2 C s + 6 1.750274 1 C s 45 -1.569448 10 C s + 20 -0.836883 3 H s 24 -0.822357 5 H s + 39 0.803551 9 H s 22 -0.764189 4 H s + 50 0.724874 11 H s 52 0.703732 12 H s + 7 -0.282421 1 C px 47 -0.247395 10 C py - Vector 25 Occ=0.000000D+00 E= 2.333523D-01 - MO Center= 1.6D-02, 6.2D-02, 2.5D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.900703D-01 + MO Center= 2.8D-01, -1.7D-01, -1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.950794 6 C py 22 0.941082 4 H s - 37 -0.924102 8 H s 50 -0.854100 11 H s - 24 -0.812183 5 H s 35 0.800463 7 H s - 8 -0.769642 1 C py 46 -0.656001 10 C px - 52 0.650871 12 H s 15 -0.586173 2 C s + 30 1.245660 6 C s 39 0.846127 9 H s + 37 -0.803453 8 H s 35 -0.742792 7 H s + 45 -0.715984 10 C s 20 0.623086 3 H s + 22 -0.594937 4 H s 50 -0.559303 11 H s + 52 0.530927 12 H s 48 0.528091 10 C pz - Vector 26 Occ=0.000000D+00 E= 2.579354D-01 - MO Center= -1.2D-01, -3.3D-01, 1.9D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.000733D-01 + MO Center= -5.7D-02, -2.5D-01, 2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.835641 2 C s 6 -1.142802 1 C s - 31 1.103124 6 C px 30 -1.032188 6 C s - 7 -0.942862 1 C px 45 -0.745588 10 C s - 17 -0.681673 2 C py 8 -0.656724 1 C py - 37 -0.447142 8 H s 47 0.403536 10 C py + 30 1.313439 6 C s 35 -0.818332 7 H s + 22 0.809113 4 H s 9 -0.774287 1 C pz + 20 -0.777214 3 H s 37 -0.681148 8 H s + 45 -0.666352 10 C s 50 0.628578 11 H s + 52 0.542542 12 H s 48 -0.519361 10 C pz - Vector 27 Occ=0.000000D+00 E= 3.442945D-01 - MO Center= 1.4D-01, 2.4D-01, 1.5D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.065937D-01 + MO Center= -7.6D-01, 4.0D-01, -5.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.287297 2 C px 46 -1.453896 10 C px - 30 -1.177009 6 C s 52 1.180528 12 H s - 6 1.044574 1 C s 50 -1.042277 11 H s - 31 0.998028 6 C px 8 0.945960 1 C py - 32 -0.941361 6 C py 7 0.855224 1 C px + 39 -1.050434 9 H s 50 1.052780 11 H s + 20 0.988174 3 H s 22 -0.832955 4 H s + 48 -0.824039 10 C pz 9 0.770591 1 C pz + 47 -0.561701 10 C py 8 0.349891 1 C py + 52 0.255901 12 H s 45 -0.250328 10 C s - Vector 28 Occ=0.000000D+00 E= 4.178512D-01 - MO Center= 4.0D-02, 1.2D+00, 3.4D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353177D-01 + MO Center= 2.3D-01, -1.3D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.079130 2 C py 45 -2.947275 10 C s - 47 2.765430 10 C py 15 2.295160 2 C s - 7 0.890952 1 C px 31 -0.799972 6 C px - 37 0.578395 8 H s 6 0.562983 1 C s - 22 0.528874 4 H s 32 -0.393422 6 C py + 24 1.039964 5 H s 52 -1.040018 12 H s + 46 0.835899 10 C px 35 -0.780267 7 H s + 37 0.714380 8 H s 8 0.671038 1 C py + 22 -0.610077 4 H s 50 0.558708 11 H s + 45 0.520603 10 C s 32 -0.476436 6 C py - Vector 29 Occ=0.000000D+00 E= 6.526625D-01 - MO Center= -1.1D-01, -4.5D-01, 6.5D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.532321D-01 + MO Center= -2.5D-01, -2.9D-02, -9.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.602886 6 C px 8 0.583701 1 C py - 27 -0.453249 6 C px 43 0.384173 10 C py - 7 -0.370500 1 C px 21 -0.370227 4 H s - 3 0.360316 1 C px 4 -0.351303 1 C py - 36 -0.335091 8 H s 23 0.292832 5 H s + 15 2.860175 2 C s 6 -1.118580 1 C s + 45 -1.066540 10 C s 7 -0.989866 1 C px + 47 0.951221 10 C py 30 -0.728284 6 C s + 16 -0.604141 2 C px 8 -0.532098 1 C py + 48 -0.412468 10 C pz 18 -0.361512 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.454080D-01 + MO Center= 2.9D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.790723 2 C py 16 1.321906 2 C px + 7 1.281561 1 C px 32 -1.192978 6 C py + 45 -1.175474 10 C s 37 1.143209 8 H s + 47 1.130836 10 C py 6 1.114761 1 C s + 35 -1.091092 7 H s 18 -0.782874 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331147D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.905451 6 C s 16 -2.592149 2 C px + 31 -2.419522 6 C px 15 -2.321929 2 C s + 17 1.244717 2 C py 32 1.176304 6 C py + 18 -1.166112 2 C pz 33 -1.006243 6 C pz + 8 -0.852281 1 C py 46 0.815244 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.502566D-01 + MO Center= -3.9D-01, 8.1D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.590367 10 C px 8 0.564207 1 C py + 42 0.457483 10 C px 4 -0.447049 1 C py + 9 -0.374589 1 C pz 23 0.368406 5 H s + 51 0.353912 12 H s 47 -0.325598 10 C py + 27 -0.310346 6 C px 15 -0.288072 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.905274D-01 + MO Center= -3.5D-01, -5.4D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.069694 1 C px 3 -0.698181 1 C px + 16 0.604731 2 C px 32 -0.583042 6 C py + 46 -0.454260 10 C px 31 -0.409818 6 C px + 48 -0.360878 10 C pz 6 0.345508 1 C s + 27 0.307951 6 C px 34 -0.289369 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.027957D-01 + MO Center= 3.9D-01, -4.5D-02, 3.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.804975 10 C py 29 -0.596251 6 C pz + 9 0.565267 1 C pz 33 0.535079 6 C pz + 43 -0.447969 10 C py 14 -0.390174 2 C pz + 17 0.366255 2 C py 16 -0.344251 2 C px + 49 -0.284814 11 H s 5 -0.266491 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.157472D-01 + MO Center= 1.7D-01, 2.2D-01, -4.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.709766 10 C py 16 0.702949 2 C px + 48 0.670012 10 C pz 8 0.606139 1 C py + 15 -0.606452 2 C s 43 0.502702 10 C py + 7 0.494874 1 C px 44 -0.477554 10 C pz + 30 -0.431462 6 C s 18 0.424196 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677189D-01 + MO Center= -3.4D-01, 1.3D-01, -8.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.912786 10 C pz 9 -0.789397 1 C pz + 8 -0.576135 1 C py 44 -0.567696 10 C pz + 47 0.561494 10 C py 5 0.477066 1 C pz + 19 -0.346058 3 H s 38 0.341040 9 H s + 4 0.330663 1 C py 21 0.308466 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.139150D-01 + MO Center= 6.4D-01, -2.9D-01, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.747682 6 C pz 29 -0.659072 6 C pz + 32 0.518195 6 C py 17 -0.497857 2 C py + 28 -0.459655 6 C py 16 0.431031 2 C px + 48 -0.405000 10 C pz 30 -0.384765 6 C s + 14 0.336517 2 C pz 9 -0.285856 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.424966D-01 + MO Center= 3.2D-01, -1.4D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.856362 2 C py 16 0.729391 2 C px + 47 0.684415 10 C py 13 -0.643336 2 C py + 8 0.510590 1 C py 48 -0.502137 10 C pz + 34 0.482086 7 H s 7 0.447669 1 C px + 30 -0.412060 6 C s 51 -0.362923 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.510213D-01 + MO Center= 9.5D-01, -5.2D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.649767 8 H s 7 0.645060 1 C px + 12 -0.563003 2 C px 31 0.524734 6 C px + 30 0.502918 6 C s 34 -0.458734 7 H s + 17 0.443146 2 C py 27 -0.432250 6 C px + 16 0.391769 2 C px 46 0.369382 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.866576D-01 + MO Center= -7.9D-02, -2.0D-01, 1.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.527250 2 C pz 16 1.183016 2 C px + 30 -1.062162 6 C s 9 -1.047851 1 C pz + 46 -0.760103 10 C px 45 0.744242 10 C s + 6 0.634010 1 C s 14 -0.594945 2 C pz + 20 -0.475481 3 H s 48 -0.463767 10 C pz + + Vector 38 Occ=0.000000D+00 E= 9.338219D-01 + MO Center= -1.7D-01, -2.3D-02, -8.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.181299 1 C py 16 1.185307 2 C px + 17 -1.067523 2 C py 48 0.971790 10 C pz + 30 -0.871577 6 C s 46 -0.852905 10 C px + 9 0.739515 1 C pz 22 -0.711019 4 H s + 47 0.704209 10 C py 50 -0.703376 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.745703D-01 + MO Center= -6.1D-01, 7.4D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.948078 2 C px 30 -0.805201 6 C s + 18 0.640619 2 C pz 19 0.521677 3 H s + 8 0.494459 1 C py 20 -0.492679 3 H s + 38 0.492083 9 H s 17 -0.480545 2 C py + 21 0.479391 4 H s 49 0.460039 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.939907D-01 + MO Center= 1.7D-01, 9.0D-03, -4.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.388599 10 C px 17 -1.032450 2 C py + 16 -0.879815 2 C px 52 -0.861494 12 H s + 8 0.806977 1 C py 9 -0.775538 1 C pz + 6 -0.760593 1 C s 24 0.732192 5 H s + 37 -0.700982 8 H s 35 0.676478 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042180D+00 + MO Center= -6.0D-01, 1.6D-02, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.804919 3 H s 18 0.696556 2 C pz + 19 -0.624071 3 H s 39 0.560108 9 H s + 50 -0.559583 11 H s 21 0.509726 4 H s + 38 -0.498928 9 H s 49 0.496514 11 H s + 37 -0.486961 8 H s 22 -0.482510 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054839D+00 + MO Center= 6.9D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.400905 6 C py 35 1.246756 7 H s + 37 -1.224257 8 H s 31 0.872636 6 C px + 46 -0.786348 10 C px 22 0.735884 4 H s + 28 -0.694026 6 C py 8 -0.588242 1 C py + 33 -0.549795 6 C pz 52 0.548474 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.081654D+00 + MO Center= -6.5D-01, 3.5D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.112284 9 H s 20 -0.954171 3 H s + 50 -0.824072 11 H s 22 0.756271 4 H s + 38 -0.719770 9 H s 19 0.565641 3 H s + 9 -0.519012 1 C pz 48 0.515889 10 C pz + 49 0.491164 11 H s 44 -0.435507 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088882D+00 + MO Center= -3.4D-01, -2.8D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.846318 5 H s 24 -0.653187 5 H s + 51 -0.621490 12 H s 32 -0.595078 6 C py + 46 0.496939 10 C px 31 -0.490322 6 C px + 17 -0.466107 2 C py 49 0.421107 11 H s + 16 -0.417076 2 C px 21 -0.402464 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114407D+00 + MO Center= 3.0D-01, -8.9D-02, 9.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.956830 5 H s 52 0.851942 12 H s + 51 -0.797905 12 H s 23 -0.683901 5 H s + 35 -0.626306 7 H s 37 -0.590207 8 H s + 31 0.570941 6 C px 30 0.487306 6 C s + 6 -0.457481 1 C s 27 -0.383118 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.148018D+00 + MO Center= -4.2D-01, 4.5D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.939817 10 C py 52 -0.918309 12 H s + 24 0.688243 5 H s 8 0.661827 1 C py + 46 0.608309 10 C px 6 -0.589036 1 C s + 50 -0.580401 11 H s 38 0.519413 9 H s + 49 0.521201 11 H s 39 -0.478578 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164501D+00 + MO Center= 1.2D-01, -2.7D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.693358 2 C px 30 -1.632822 6 C s + 31 1.417309 6 C px 17 -1.357952 2 C py + 18 1.225213 2 C pz 45 0.788461 10 C s + 35 -0.741874 7 H s 8 0.693377 1 C py + 37 -0.677330 8 H s 15 0.673596 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427249D+00 + MO Center= 4.9D-01, -3.3D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.316193 6 C s 26 -1.257459 6 C s + 11 -0.927272 2 C s 15 0.886234 2 C s + 16 -0.831970 2 C px 37 -0.623622 8 H s + 35 -0.596890 7 H s 45 0.548382 10 C s + 2 -0.544603 1 C s 41 -0.537051 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515710D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.081583 2 C py 32 -2.257762 6 C py + 16 2.229729 2 C px 45 -1.556925 10 C s + 31 -1.424368 6 C px 18 -1.340672 2 C pz + 6 1.300875 1 C s 33 1.027438 6 C pz + 7 0.829852 1 C px 35 -0.812184 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749675D+00 + MO Center= 4.4D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.668882 6 C s 6 -2.125969 1 C s + 16 -1.824451 2 C px 45 -1.779447 10 C s + 15 -1.704856 2 C s 26 -1.293690 6 C s + 41 0.968861 10 C s 2 0.961461 1 C s + 31 -0.849779 6 C px 32 0.702927 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907351D+00 + MO Center= 1.0D-01, -3.2D-02, 3.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.042797 2 C s 45 -2.873170 10 C s + 6 -2.397485 1 C s 30 -2.298897 6 C s + 11 -1.643733 2 C s 41 1.017085 10 C s + 2 0.839666 1 C s 31 0.616952 6 C px + 7 -0.570759 1 C px 47 0.525362 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040504D+00 + MO Center= -5.7D-01, 1.0D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.196901 1 C s 45 -3.894170 10 C s + 17 2.178624 2 C py 16 1.630119 2 C px + 2 -1.542312 1 C s 41 1.451279 10 C s + 18 -0.905431 2 C pz 32 -0.822310 6 C py + 7 0.778243 1 C px 47 0.742840 10 C py center of mass -------------- - x = -0.02692388 y = 0.07240226 z = 0.11072899 + x = 0.16391503 y = -0.23757663 z = 0.10992277 moments of inertia (a.u.) ------------------ - 198.705342852097 -8.498655761576 17.189781778384 - -8.498655761576 211.577725427954 3.451608550732 - 17.189781778384 3.451608550732 383.230999530930 + 210.920559639911 -22.881644341104 -22.401118577438 + -22.881644341104 249.813224256405 76.055685641811 + -22.401118577438 76.055685641811 340.752899101882 Multipole analysis of the density --------------------------------- @@ -130866,19 +224177,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.037064 0.451814 0.451814 -0.940693 - 1 0 1 0 -0.204151 -0.565910 -0.565910 0.927668 - 1 0 0 1 -0.134482 -1.510278 -1.510278 2.886075 + 1 1 0 0 -0.158637 -2.138688 -2.138688 4.118739 + 1 0 1 0 0.046223 3.600268 3.600268 -7.154312 + 1 0 0 1 -0.120955 -1.420070 -1.420070 2.719186 - 2 2 0 0 -18.873658 -74.321084 -74.321084 129.768510 - 2 1 1 0 0.155223 -2.682103 -2.682103 5.519429 - 2 1 0 1 -0.071904 5.440864 5.440864 -10.953631 - 2 0 2 0 -19.407619 -69.256592 -69.256592 119.105566 - 2 0 1 1 -0.400784 1.070261 1.070261 -2.541305 - 2 0 0 2 -20.852758 -16.817586 -16.817586 12.782415 + 2 2 0 0 -19.103158 -71.401520 -71.401520 123.699883 + 2 1 1 0 0.325617 -7.043350 -7.043350 14.412318 + 2 1 0 1 0.082325 -6.812005 -6.812005 13.706335 + 2 0 2 0 -19.416888 -60.284824 -60.284824 101.152760 + 2 0 1 1 -0.649046 23.911485 23.911485 -48.472015 + 2 0 0 2 -20.486047 -31.196828 -31.196828 41.907609 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -130899,28 +224271,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.450627 -1.271852 0.315576 0.001269 -0.002531 -0.002259 - 2 C -0.040982 0.282182 0.329515 0.001263 -0.001496 0.001095 - 3 H -2.799301 -2.056341 -1.587383 -0.002279 -0.002837 -0.002054 - 4 H -4.062817 -0.100291 0.831335 0.004304 0.000497 -0.001374 - 5 H -2.315561 -2.899590 1.593807 0.000667 -0.002768 -0.002160 - 6 C 2.299958 -1.261172 -0.120548 0.000783 -0.000307 0.004022 - 7 H 2.367338 -3.016095 0.981690 0.001437 0.000004 0.006257 - 8 H 4.057961 -0.209310 0.159617 0.001825 -0.001078 0.000036 - 9 H 1.992556 -1.544844 -2.145556 -0.017395 0.019982 0.004629 - 10 C 0.097352 2.775637 0.029643 0.002330 -0.002098 -0.004892 - 11 H -1.555277 3.975381 0.037030 0.001588 -0.003282 0.000447 - 12 H 1.940205 3.629988 -0.309582 0.004207 -0.004084 -0.003746 + 1 C -2.258719 -1.552860 0.369927 -0.000233 0.000661 -0.001211 + 2 C 0.308018 -0.287976 0.269438 -0.000610 0.001104 0.000443 + 3 H -2.879506 -2.076371 -1.545361 -0.001087 -0.000472 -0.000788 + 4 H -3.692240 -0.264764 1.135958 -0.000382 0.000162 -0.001132 + 5 H -2.199078 -3.262888 1.523342 0.000978 0.001141 -0.000979 + 6 C 2.420625 -1.315182 1.168732 -0.000096 0.000345 -0.002957 + 7 H 2.417374 -3.103154 2.161774 -0.001144 0.002161 -0.000838 + 8 H 4.222871 -0.366964 0.914642 -0.000740 0.001397 -0.002348 + 9 H 0.002988 1.548875 -3.186672 0.003117 -0.009581 0.004452 + 10 C 0.376456 2.129843 -1.233249 -0.000269 0.000672 0.001826 + 11 H -1.058262 3.479428 -0.580915 0.000868 0.001497 0.003468 + 12 H 2.226320 3.048573 -1.152664 -0.000402 0.000912 0.000064 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.36098977383176 + neb: final energy -156.37118682799752 neb: running bead 4 NWChem DFT Module @@ -130930,6 +224302,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -130946,9 +224328,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -130977,7 +224359,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -130989,317 +224371,568 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 929.0 - Time prior to 1st pass: 929.0 + Time after variat. SCF: 146.3 + Time prior to 1st pass: 146.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.817D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3229415734 -2.77D+02 1.13D-04 2.32D-05 929.5 - d= 0,ls=0.0,diis 2 -156.3229466786 -5.11D-06 3.32D-05 8.75D-07 929.8 - d= 0,ls=0.0,diis 3 -156.3229466559 2.27D-08 1.74D-05 1.29D-06 930.1 - d= 0,ls=0.0,diis 4 -156.3229468217 -1.66D-07 3.56D-06 4.13D-08 930.4 - d= 0,ls=0.0,diis 5 -156.3229468265 -4.73D-09 1.25D-06 4.91D-09 930.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3229468271 -6.78D-10 2.34D-07 8.47D-11 931.0 - d= 0,ls=0.0,diis 7 -156.3229468272 -1.63D-11 5.37D-08 2.64D-12 931.3 + d= 0,ls=0.0,diis 1 -156.3722436718 -2.76D+02 3.93D-05 3.19D-06 146.4 + d= 0,ls=0.0,diis 2 -156.3722441854 -5.14D-07 8.74D-06 6.94D-08 146.4 - Total DFT energy = -156.322946827157 - One electron energy = -447.005575095651 - Coulomb energy = 194.753142137836 - Exchange-Corr. energy = -24.588746831125 - Nuclear repulsion energy = 120.518232961782 + Total DFT energy = -156.372244185375 + One electron energy = -444.959452206378 + Coulomb energy = 193.748789866654 + Exchange-Corr. energy = -24.593950765305 + Nuclear repulsion energy = 119.432368919654 - Numeric. integr. density = 32.000019428881 + Numeric. integr. density = 31.999998743330 - Total iterative time = 2.3s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009340D+01 - MO Center= 4.4D-02, 1.5D+00, -2.3D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012908D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985405 10 C s + 10 0.985487 2 C s 11 0.110039 2 C s + 15 -0.095227 2 C s 30 0.033090 6 C s - Vector 5 Occ=2.000000D+00 E=-8.214194D-01 - MO Center= 1.1D-01, 5.2D-02, 2.2D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011342D+01 + MO Center= -1.2D+00, -7.7D-01, 1.7D-01, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.370368 2 C s 30 0.254664 6 C s - 6 0.192972 1 C s 10 -0.163808 2 C s - 11 0.162853 2 C s 45 0.161038 10 C s + 1 0.974052 1 C s 40 -0.154398 10 C s + 2 0.111534 1 C s 6 -0.094780 1 C s - Vector 6 Occ=2.000000D+00 E=-6.958320D-01 - MO Center= -6.5D-01, -5.0D-01, 1.0D-01, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011174D+01 + MO Center= 1.6D-01, 1.1D+00, -6.4D-01, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558671 1 C s 30 -0.301960 6 C s - 1 -0.182666 1 C s 2 0.172665 1 C s + 40 0.973858 10 C s 1 0.153189 1 C s + 41 0.110799 10 C s 45 -0.091801 10 C s - Vector 7 Occ=2.000000D+00 E=-6.733519D-01 - MO Center= 3.6D-01, 4.7D-01, 1.9D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010086D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.423097 10 C s 30 0.400913 6 C s - 13 -0.197240 2 C py 41 -0.170483 10 C s - 40 0.163956 10 C s + 25 0.985112 6 C s 26 0.106476 6 C s + 30 -0.081066 6 C s 15 0.025279 2 C s - Vector 8 Occ=2.000000D+00 E=-5.181417D-01 - MO Center= 2.1D-01, 2.8D-01, 6.8D-02, r^2= 3.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.039881D-01 + MO Center= 1.2D-01, -1.2D-01, 6.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477753 2 C s 45 -0.285227 10 C s - 30 -0.246091 6 C s 43 -0.185675 10 C py - 6 -0.182199 1 C s 27 -0.165152 6 C px + 15 0.333184 2 C s 45 0.241620 10 C s + 6 0.237240 1 C s 30 0.197270 6 C s + 11 0.171424 2 C s 10 -0.162104 2 C s + 26 0.112930 6 C s 25 -0.102258 6 C s + 40 -0.101259 10 C s 41 0.100626 10 C s - Vector 9 Occ=2.000000D+00 E=-4.651420D-01 - MO Center= 2.2D-01, -1.9D-01, 9.2D-03, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.903512D-01 + MO Center= -5.3D-01, -1.8D-02, -1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.178793 10 C px 29 -0.167336 6 C pz - 28 0.164315 6 C py 12 0.155470 2 C px - 34 -0.155292 7 H s + 6 0.494795 1 C s 45 -0.424921 10 C s + 1 -0.162117 1 C s 2 0.153349 1 C s + 40 0.138897 10 C s 41 -0.130785 10 C s + 13 -0.100924 2 C py 23 0.098393 5 H s + 12 -0.095399 2 C px 19 0.091941 3 H s - Vector 10 Occ=2.000000D+00 E=-4.457785D-01 - MO Center= -1.6D-02, 2.1D-01, 1.2D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786824D-01 + MO Center= 4.8D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.219802 2 C py 43 -0.220446 10 C py - 27 0.190302 6 C px 3 -0.184728 1 C px - 17 0.156710 2 C py 45 -0.157428 10 C s + 30 0.415494 6 C s 45 -0.341874 10 C s + 6 -0.234852 1 C s 26 0.172349 6 C s + 25 -0.163607 6 C s 12 0.153858 2 C px + 40 0.111432 10 C s 41 -0.106739 10 C s + 34 0.096012 7 H s 36 0.093143 8 H s - Vector 11 Occ=2.000000D+00 E=-4.324912D-01 - MO Center= -2.4D-01, 2.4D-02, 2.1D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.199550D-01 + MO Center= 4.6D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.205162 10 C px 5 0.184256 1 C pz - 29 0.165961 6 C pz 23 0.152692 5 H s + 15 0.466099 2 C s 30 -0.282592 6 C s + 45 -0.188402 10 C s 6 -0.187318 1 C s + 27 -0.179094 6 C px 3 0.142340 1 C px + 43 -0.140176 10 C py 11 0.138524 2 C s + 10 -0.134508 2 C s 34 -0.126712 7 H s - Vector 12 Occ=2.000000D+00 E=-3.927576D-01 - MO Center= -6.8D-01, -5.1D-01, -9.0D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.515331D-01 + MO Center= 4.6D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.290073 1 C pz 9 0.231677 1 C pz - 19 -0.207744 3 H s 20 -0.195950 3 H s - 29 -0.159398 6 C pz + 28 0.226257 6 C py 3 -0.172646 1 C px + 34 -0.155753 7 H s 13 0.148820 2 C py + 32 0.144990 6 C py 12 0.135204 2 C px + 36 0.133445 8 H s 42 0.130389 10 C px + 35 -0.124710 7 H s 27 0.120314 6 C px - Vector 13 Occ=2.000000D+00 E=-3.734652D-01 - MO Center= -3.5D-01, 6.4D-02, 1.9D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.438757D-01 + MO Center= 1.5D-01, -1.9D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.260475 1 C py 42 0.224500 10 C px - 8 0.204822 1 C py 23 -0.183023 5 H s - 24 -0.178533 5 H s 51 0.166785 12 H s - 46 0.162726 10 C px 52 0.161493 12 H s + 4 0.197375 1 C py 27 0.197010 6 C px + 42 -0.177080 10 C px 12 -0.176168 2 C px + 23 -0.155204 5 H s 51 -0.145315 12 H s + 8 0.141450 1 C py 46 -0.130367 10 C px + 30 0.127237 6 C s 43 -0.127825 10 C py - Vector 14 Occ=2.000000D+00 E=-3.564019D-01 - MO Center= 4.5D-01, -3.5D-01, 1.2D-01, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.314473D-01 + MO Center= -5.2D-01, 2.2D-01, -3.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.211610 1 C px 28 0.210725 6 C py - 13 -0.201433 2 C py 37 0.198385 8 H s - 36 0.186594 8 H s 32 0.168517 6 C py - 43 0.162850 10 C py 7 0.160688 1 C px - 27 0.158612 6 C px 35 -0.150380 7 H s + 44 0.215287 10 C pz 5 0.198153 1 C pz + 48 0.158275 10 C pz 38 -0.152854 9 H s + 9 0.145191 1 C pz 39 -0.139230 9 H s + 19 -0.135353 3 H s 43 0.134062 10 C py + 4 0.132515 1 C py 14 0.131333 2 C pz - Vector 15 Occ=2.000000D+00 E=-3.240521D-01 - MO Center= 1.8D-01, 6.5D-02, 2.8D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.850611D-01 + MO Center= -7.5D-01, 1.6D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.270114 2 C px 16 0.204017 2 C px - 27 -0.187515 6 C px 28 0.176257 6 C py - 3 -0.173896 1 C px 29 0.164100 6 C pz - 50 0.152905 11 H s + 5 0.254466 1 C pz 44 -0.217915 10 C pz + 9 0.203552 1 C pz 19 -0.177425 3 H s + 48 -0.173419 10 C pz 38 0.167872 9 H s + 20 -0.162101 3 H s 43 -0.155357 10 C py + 21 0.150921 4 H s 39 0.150128 9 H s - Vector 16 Occ=2.000000D+00 E=-2.238744D-01 - MO Center= 1.2D-01, 6.6D-01, -8.0D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.694006D-01 + MO Center= -1.5D-01, -3.2D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.377000 10 C pz 44 0.343641 10 C pz - 18 0.314950 2 C pz 14 0.281760 2 C pz - 33 -0.178905 6 C pz 29 -0.173337 6 C pz - 39 0.152040 9 H s + 4 0.209048 1 C py 42 0.204345 10 C px + 23 -0.189051 5 H s 24 -0.178630 5 H s + 8 0.167158 1 C py 46 0.158287 10 C px + 27 -0.153164 6 C px 51 0.146107 12 H s + 5 -0.139504 1 C pz 52 0.137658 12 H s - Vector 17 Occ=0.000000D+00 E= 2.976632D-02 - MO Center= -7.9D-02, 5.4D-01, 1.6D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.642544D-01 + MO Center= 9.7D-02, 2.7D-01, -1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.658527 2 C pz 48 -0.592529 10 C pz - 20 0.449283 3 H s 39 0.391548 9 H s - 14 0.375357 2 C pz 44 -0.306595 10 C pz - 6 -0.211760 1 C s 9 0.161070 1 C pz - 37 -0.159092 8 H s + 12 0.233589 2 C px 42 -0.228219 10 C px + 46 -0.192147 10 C px 3 -0.189857 1 C px + 27 -0.186313 6 C px 7 -0.145944 1 C px + 16 0.146162 2 C px 51 -0.144684 12 H s + 50 0.139338 11 H s 52 -0.139120 12 H s - Vector 18 Occ=0.000000D+00 E= 1.069894D-01 - MO Center= 3.4D-01, -6.0D-01, -1.4D-01, r^2= 4.9D+00 + Vector 15 Occ=2.000000D+00 E=-3.338676D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.187257 6 C s 6 0.985167 1 C s - 39 -0.885775 9 H s 35 -0.704346 7 H s - 24 -0.687689 5 H s 20 -0.471051 3 H s - 45 0.447236 10 C s 52 -0.440860 12 H s - 15 0.427973 2 C s 37 -0.419877 8 H s + 13 0.235343 2 C py 43 -0.214772 10 C py + 3 -0.193874 1 C px 47 -0.166652 10 C py + 17 0.162139 2 C py 4 -0.157908 1 C py + 35 0.156378 7 H s 37 -0.150605 8 H s + 7 -0.148731 1 C px 28 -0.148499 6 C py - Vector 19 Occ=0.000000D+00 E= 1.494259D-01 - MO Center= 2.5D-01, 1.5D-01, 7.2D-03, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.412301D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.953599 4 H s 37 0.868482 8 H s - 6 -0.842753 1 C s 39 -0.759647 9 H s - 52 0.660904 12 H s 45 -0.591187 10 C s - 33 -0.496916 6 C pz 31 -0.478398 6 C px - 32 -0.459584 6 C py 47 -0.449504 10 C py + 33 0.332357 6 C pz 29 0.305919 6 C pz + 18 0.274640 2 C pz 14 0.265676 2 C pz + 32 0.178254 6 C py 28 0.166776 6 C py + 13 0.150625 2 C py 17 0.147096 2 C py + 39 0.130879 9 H s 20 0.128363 3 H s - Vector 20 Occ=0.000000D+00 E= 1.655234D-01 - MO Center= 3.2D-01, 7.4D-02, 3.7D-02, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.579640D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.966700 11 H s 35 0.933834 7 H s - 39 -0.680357 9 H s 33 -0.653193 6 C pz - 37 -0.651415 8 H s 46 0.604964 10 C px - 32 0.579463 6 C py 52 -0.480538 12 H s - 7 0.404912 1 C px 24 0.350797 5 H s + 33 -0.555723 6 C pz 18 0.522891 2 C pz + 14 0.322276 2 C pz 20 0.310356 3 H s + 17 0.308689 2 C py 32 -0.306519 6 C py + 39 0.301724 9 H s 29 -0.294561 6 C pz + 22 -0.221409 4 H s 50 -0.205894 11 H s - Vector 21 Occ=0.000000D+00 E= 1.712323D-01 - MO Center= -4.0D-01, -8.5D-02, 9.5D-02, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.195375D-01 + MO Center= -2.1D-01, 5.0D-02, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.998856 5 H s 52 0.911963 12 H s - 22 -0.851572 4 H s 30 0.680767 6 C s - 7 -0.648949 1 C px 39 -0.651694 9 H s - 46 -0.539464 10 C px 8 0.535018 1 C py - 45 -0.502973 10 C s 9 -0.415622 1 C pz + 6 1.254126 1 C s 45 1.221608 10 C s + 52 -0.681797 12 H s 24 -0.663598 5 H s + 22 -0.659011 4 H s 30 0.648447 6 C s + 50 -0.639318 11 H s 20 -0.626792 3 H s + 39 -0.615955 9 H s 37 -0.544910 8 H s - Vector 22 Occ=0.000000D+00 E= 1.792210D-01 - MO Center= -5.7D-01, -5.7D-01, -7.5D-02, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.580127D-01 + MO Center= -1.1D-01, 2.3D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.843365 1 C s 20 -1.110934 3 H s - 24 -0.948112 5 H s 30 -0.942190 6 C s - 45 -0.652955 10 C s 37 0.541883 8 H s - 52 0.520694 12 H s 35 0.504255 7 H s - 22 -0.471404 4 H s 50 0.455986 11 H s + 52 -0.861113 12 H s 46 0.805414 10 C px + 24 -0.733521 5 H s 50 0.702579 11 H s + 22 0.677094 4 H s 39 0.628115 9 H s + 37 -0.577051 8 H s 20 0.529968 3 H s + 8 -0.489695 1 C py 7 0.447741 1 C px - Vector 23 Occ=0.000000D+00 E= 2.002693D-01 - MO Center= 9.0D-01, 2.5D-01, 1.7D-01, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.672614D-01 + MO Center= 4.8D-01, -5.6D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.452227 6 C s 45 -1.256783 10 C s - 37 -1.082397 8 H s 35 -0.911107 7 H s - 50 0.908969 11 H s 52 0.719815 12 H s - 33 0.663427 6 C pz 15 -0.459520 2 C s - 17 0.398258 2 C py 39 0.392394 9 H s + 35 1.047020 7 H s 37 -0.867703 8 H s + 32 0.677074 6 C py 24 0.632662 5 H s + 8 0.560799 1 C py 6 0.511189 1 C s + 45 -0.503726 10 C s 22 -0.433978 4 H s + 50 0.414149 11 H s 52 -0.403974 12 H s - Vector 24 Occ=0.000000D+00 E= 2.093245D-01 - MO Center= -1.1D+00, -4.5D-01, -1.7D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.835905D-01 + MO Center= -6.3D-01, 4.8D-02, -3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.323452 3 H s 9 1.179895 1 C pz - 22 -0.928332 4 H s 45 -0.825373 10 C s - 24 -0.652281 5 H s 39 -0.508054 9 H s - 50 0.487525 11 H s 15 0.458771 2 C s - 18 -0.410055 2 C pz 35 0.373762 7 H s + 6 1.715513 1 C s 45 -1.568027 10 C s + 24 -0.875595 5 H s 20 -0.830392 3 H s + 39 0.802084 9 H s 52 0.721688 12 H s + 50 0.712007 11 H s 22 -0.701174 4 H s + 7 -0.279133 1 C px 37 0.271753 8 H s - Vector 25 Occ=0.000000D+00 E= 2.351148D-01 - MO Center= -7.5D-02, 4.9D-02, 2.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.898796D-01 + MO Center= 4.5D-01, -2.4D-01, -6.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -0.982968 11 H s 32 0.966319 6 C py - 35 0.924666 7 H s 24 -0.879551 5 H s - 22 0.833064 4 H s 8 -0.744870 1 C py - 37 -0.723819 8 H s 46 -0.694437 10 C px - 52 0.610056 12 H s 30 0.559570 6 C s + 30 1.353486 6 C s 37 -0.859544 8 H s + 35 -0.810414 7 H s 39 0.810322 9 H s + 45 -0.795701 10 C s 20 0.571337 3 H s + 52 0.568735 12 H s 22 -0.544449 4 H s + 24 0.514841 5 H s 6 -0.477669 1 C s - Vector 26 Occ=0.000000D+00 E= 2.569930D-01 - MO Center= -2.1D-01, -3.4D-01, 8.7D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.003738D-01 + MO Center= -3.0D-01, -3.0D-01, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.791286 2 C s 6 -1.192570 1 C s - 31 1.105897 6 C px 7 -0.930699 1 C px - 30 -0.919616 6 C s 8 -0.716401 1 C py - 45 -0.698890 10 C s 17 -0.678720 2 C py - 37 -0.516102 8 H s 47 0.417374 10 C py + 30 1.195709 6 C s 20 -0.891639 3 H s + 22 0.876309 4 H s 9 -0.859962 1 C pz + 35 -0.755048 7 H s 50 0.614025 11 H s + 37 -0.597940 8 H s 45 -0.552072 10 C s + 48 -0.510847 10 C pz 24 0.466671 5 H s - Vector 27 Occ=0.000000D+00 E= 3.383689D-01 - MO Center= 1.9D-01, 3.0D-01, 5.3D-03, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.055659D-01 + MO Center= -6.9D-01, 5.2D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.220863 2 C px 46 -1.442659 10 C px - 30 -1.247181 6 C s 52 1.192101 12 H s - 31 1.056061 6 C px 50 -1.034265 11 H s - 6 0.998764 1 C s 8 0.910417 1 C py - 32 -0.900945 6 C py 7 0.788585 1 C px + 50 -1.099041 11 H s 39 1.071384 9 H s + 20 -0.903805 3 H s 48 0.842444 10 C pz + 22 0.813198 4 H s 9 -0.702201 1 C pz + 47 0.595043 10 C py 8 -0.360992 1 C py + 30 -0.279774 6 C s 52 -0.257922 12 H s - Vector 28 Occ=0.000000D+00 E= 4.048161D-01 - MO Center= 4.1D-02, 1.1D+00, 1.2D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.350538D-01 + MO Center= 2.4D-01, -7.3D-02, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.989074 2 C py 45 -2.924050 10 C s - 47 2.649686 10 C py 15 2.287214 2 C s - 7 0.848562 1 C px 31 -0.736577 6 C px - 6 0.555707 1 C s 37 0.553333 8 H s - 48 -0.530787 10 C pz 22 0.434971 4 H s + 52 -1.067636 12 H s 24 1.016355 5 H s + 46 0.854020 10 C px 37 0.743626 8 H s + 35 -0.731738 7 H s 8 0.658155 1 C py + 22 -0.618325 4 H s 50 0.549561 11 H s + 32 -0.471433 6 C py 7 -0.453599 1 C px - Vector 29 Occ=0.000000D+00 E= 6.490620D-01 - MO Center= -6.0D-02, -5.7D-01, 4.5D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.510074D-01 + MO Center= -2.5D-01, -1.5D-02, -9.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.694040 6 C px 8 0.579015 1 C py - 27 -0.445566 6 C px 7 -0.430207 1 C px - 3 0.421503 1 C px 21 -0.350782 4 H s - 43 0.343559 10 C py 15 0.332450 2 C s - 36 -0.333869 8 H s 4 -0.305443 1 C py + 15 2.852941 2 C s 6 -1.129734 1 C s + 45 -1.048707 10 C s 7 -0.970666 1 C px + 47 0.924730 10 C py 30 -0.715011 6 C s + 16 -0.600210 2 C px 8 -0.545254 1 C py + 48 -0.464140 10 C pz 18 -0.354763 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.452445D-01 + MO Center= 2.8D-01, -1.7D-01, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.794073 2 C py 7 1.289494 1 C px + 16 1.290028 2 C px 32 -1.169336 6 C py + 37 1.132976 8 H s 45 -1.136898 10 C s + 47 1.121612 10 C py 6 1.113076 1 C s + 35 -1.086417 7 H s 18 -0.789723 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.335927D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.884292 6 C s 16 -2.591209 2 C px + 31 -2.405379 6 C px 15 -2.322112 2 C s + 17 1.220036 2 C py 32 1.188919 6 C py + 18 -1.179572 2 C pz 33 -1.038064 6 C pz + 8 -0.852841 1 C py 46 0.812571 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.497701D-01 + MO Center= -3.8D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.596798 10 C px 8 0.560779 1 C py + 42 0.458002 10 C px 4 -0.442763 1 C py + 9 -0.377770 1 C pz 23 0.370365 5 H s + 51 0.353128 12 H s 27 -0.314585 6 C px + 47 -0.300665 10 C py 5 0.274397 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.907775D-01 + MO Center= -2.7D-01, -4.6D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.042250 1 C px 3 -0.676434 1 C px + 32 -0.604947 6 C py 16 0.537935 2 C px + 46 -0.455579 10 C px 31 -0.411668 6 C px + 47 0.390262 10 C py 48 -0.368864 10 C pz + 6 0.317840 1 C s 34 -0.302486 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.010908D-01 + MO Center= 3.5D-01, -7.9D-02, 3.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.765452 10 C py 29 -0.586477 6 C pz + 9 0.563281 1 C pz 33 0.506876 6 C pz + 43 -0.434026 10 C py 16 -0.399044 2 C px + 14 -0.393285 2 C pz 17 0.340204 2 C py + 15 0.274405 2 C s 49 -0.274757 11 H s + + Vector 32 Occ=0.000000D+00 E= 7.135667D-01 + MO Center= 1.5D-01, 2.0D-01, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.718976 10 C py 16 0.707093 2 C px + 48 0.680795 10 C pz 15 -0.641441 2 C s + 8 0.607785 1 C py 7 0.512629 1 C px + 43 0.496424 10 C py 44 -0.467433 10 C pz + 18 0.436939 2 C pz 30 -0.431039 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.679343D-01 + MO Center= -3.7D-01, 1.2D-01, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.899717 10 C pz 9 0.833879 1 C pz + 8 0.567893 1 C py 44 0.550894 10 C pz + 47 -0.514744 10 C py 5 -0.494255 1 C pz + 19 0.346238 3 H s 38 -0.344245 9 H s + 4 -0.338128 1 C py 21 -0.303962 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.122429D-01 + MO Center= 6.8D-01, -3.4D-01, 3.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.787433 6 C pz 29 -0.694225 6 C pz + 32 0.502223 6 C py 28 -0.446871 6 C py + 17 -0.426090 2 C py 16 0.367619 2 C px + 14 0.346438 2 C pz 48 -0.347089 10 C pz + 30 -0.294394 6 C s 18 -0.281851 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.413229D-01 + MO Center= 1.8D-01, -1.7D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.973533 2 C py 47 0.749727 10 C py + 13 -0.647235 2 C py 16 0.645384 2 C px + 7 0.573070 1 C px 48 -0.508919 10 C pz + 8 0.486221 1 C py 34 0.452913 7 H s + 23 0.364689 5 H s 51 -0.359291 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.504827D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.663025 8 H s 7 -0.596094 1 C px + 31 -0.592865 6 C px 12 0.533142 2 C px + 30 -0.513455 6 C s 34 0.510939 7 H s + 27 0.453693 6 C px 46 -0.362972 10 C px + 16 -0.337155 2 C px 17 -0.330154 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.916594D-01 + MO Center= -6.9D-02, -8.1D-02, 8.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.487522 2 C pz 16 1.313763 2 C px + 30 -1.143831 6 C s 9 -1.055937 1 C pz + 46 -0.802487 10 C px 45 0.724563 10 C s + 6 0.681953 1 C s 48 -0.616508 10 C pz + 14 -0.559178 2 C pz 24 0.492197 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.349067D-01 + MO Center= -1.6D-01, -1.1D-02, -9.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.177880 2 C px 8 1.151605 1 C py + 17 -1.026024 2 C py 48 0.956722 10 C pz + 46 -0.879212 10 C px 30 -0.847707 6 C s + 9 0.756970 1 C pz 22 -0.706851 4 H s + 50 -0.706265 11 H s 47 0.698238 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.734582D-01 + MO Center= -5.8D-01, 1.3D-01, -3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.966676 2 C px 30 -0.797103 6 C s + 18 0.593884 2 C pz 19 0.506486 3 H s + 38 0.497218 9 H s 8 0.482289 1 C py + 21 0.480639 4 H s 46 -0.478240 10 C px + 49 0.470888 11 H s 17 -0.468303 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.943691D-01 + MO Center= 1.4D-01, -6.6D-02, -1.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.342766 10 C px 17 -1.043808 2 C py + 8 0.854992 1 C py 16 -0.823395 2 C px + 52 -0.821627 12 H s 9 -0.773387 1 C pz + 24 0.758031 5 H s 6 -0.734116 1 C s + 37 -0.701647 8 H s 35 0.694471 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042266D+00 + MO Center= -5.8D-01, 9.6D-02, -3.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.765720 3 H s 18 0.693830 2 C pz + 39 0.606422 9 H s 19 -0.600892 3 H s + 50 -0.591921 11 H s 38 -0.539618 9 H s + 49 0.509656 11 H s 21 0.504144 4 H s + 22 -0.476915 4 H s 37 -0.444230 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.053958D+00 + MO Center= 7.3D-01, -4.8D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.410626 6 C py 35 1.262622 7 H s + 37 -1.218743 8 H s 31 0.856621 6 C px + 46 -0.776828 10 C px 22 0.703085 4 H s + 28 -0.702010 6 C py 8 -0.582766 1 C py + 33 -0.551435 6 C pz 52 0.543291 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079282D+00 + MO Center= -7.8D-01, 3.0D-01, -7.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.071903 9 H s 20 0.998553 3 H s + 50 0.846851 11 H s 22 -0.801025 4 H s + 38 0.687263 9 H s 19 -0.603936 3 H s + 9 0.548476 1 C pz 48 -0.522372 10 C pz + 49 -0.493923 11 H s 21 0.459844 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088809D+00 + MO Center= -2.7D-01, -2.7D-01, 1.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.844054 5 H s 24 -0.654545 5 H s + 51 -0.646114 12 H s 32 -0.614975 6 C py + 31 -0.500819 6 C px 46 0.478287 10 C px + 17 -0.469400 2 C py 7 -0.412961 1 C px + 16 -0.412348 2 C px 52 0.412088 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.112754D+00 + MO Center= 3.9D-01, -5.4D-02, 9.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.916370 5 H s 52 0.907453 12 H s + 51 -0.812149 12 H s 23 -0.673821 5 H s + 37 -0.635919 8 H s 31 0.632478 6 C px + 35 -0.623561 7 H s 30 0.438135 6 C s + 6 -0.419976 1 C s 27 -0.403123 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147670D+00 + MO Center= -5.8D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884651 12 H s 47 0.862088 10 C py + 8 0.747843 1 C py 24 0.727151 5 H s + 46 0.606186 10 C px 50 -0.560009 11 H s + 6 -0.551463 1 C s 45 0.544431 10 C s + 49 0.513276 11 H s 38 0.486742 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.166176D+00 + MO Center= 1.7D-01, -2.1D-01, 2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.723495 2 C px 30 -1.654171 6 C s + 31 1.405379 6 C px 17 -1.376216 2 C py + 18 1.268536 2 C pz 35 -0.725800 7 H s + 45 0.724121 10 C s 15 0.700209 2 C s + 37 -0.697667 8 H s 32 -0.670324 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425859D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.304283 6 C s 26 -1.254027 6 C s + 11 -0.928189 2 C s 15 0.894013 2 C s + 16 -0.820107 2 C px 37 -0.622370 8 H s + 35 -0.595400 7 H s 45 0.544049 10 C s + 2 -0.540846 1 C s 41 -0.541500 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512398D+00 + MO Center= 6.4D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.081512 2 C py 32 -2.238090 6 C py + 16 2.210361 2 C px 45 -1.504688 10 C s + 31 -1.406971 6 C px 18 -1.333142 2 C pz + 6 1.312043 1 C s 33 1.002708 6 C pz + 7 0.835570 1 C px 35 -0.794120 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.746124D+00 + MO Center= 4.5D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.694376 6 C s 6 -2.052034 1 C s + 45 -1.806562 10 C s 16 -1.793727 2 C px + 15 -1.750234 2 C s 26 -1.300950 6 C s + 41 0.967126 10 C s 2 0.941996 1 C s + 31 -0.869827 6 C px 11 0.704107 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909044D+00 + MO Center= 7.0D-02, -5.1D-02, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.980283 2 C s 45 -2.813399 10 C s + 6 -2.511940 1 C s 30 -2.225993 6 C s + 11 -1.634656 2 C s 41 0.997199 10 C s + 2 0.885735 1 C s 7 -0.585534 1 C px + 31 0.586247 6 C px 26 0.491223 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036356D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.143794 1 C s 45 -3.921866 10 C s + 17 2.171547 2 C py 16 1.611930 2 C px + 2 -1.530748 1 C s 41 1.459251 10 C s + 18 -0.925177 2 C pz 32 -0.841274 6 C py + 7 0.763602 1 C px 47 0.721789 10 C py center of mass -------------- - x = -0.03610210 y = 0.09861379 z = 0.12767820 + x = 0.16401675 y = -0.23539465 z = 0.10533574 moments of inertia (a.u.) ------------------ - 196.160545591778 -11.379364626879 14.133915468152 - -11.379364626879 210.059166291348 8.621075817913 - 14.133915468152 8.621075817913 379.356098427709 + 212.992792371320 -22.554290798897 -22.860344014958 + -22.554290798897 250.721705923392 77.327743191694 + -22.860344014958 77.327743191694 341.609229827131 Multipole analysis of the density --------------------------------- @@ -131308,19 +224941,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.080379 0.648180 0.648180 -1.376739 - 1 0 1 0 -0.210306 -1.109265 -1.109265 2.008225 - 1 0 0 1 -0.102085 -1.767891 -1.767891 3.433697 + 1 1 0 0 -0.157044 -2.137313 -2.137313 4.117582 + 1 0 1 0 0.049776 3.549301 3.549301 -7.048826 + 1 0 0 1 -0.124434 -1.345357 -1.345357 2.566280 - 2 2 0 0 -18.971069 -73.693828 -73.693828 128.416588 - 2 1 1 0 0.331328 -3.721880 -3.721880 7.775087 - 2 1 0 1 0.180332 4.497176 4.497176 -8.814019 - 2 0 2 0 -19.715696 -68.495581 -68.495581 117.275467 - 2 0 1 1 -0.690287 2.572400 2.572400 -5.835088 - 2 0 0 2 -20.984538 -16.821312 -16.821312 12.658087 + 2 2 0 0 -19.092400 -71.372564 -71.372564 123.652727 + 2 1 1 0 0.285551 -6.935289 -6.935289 14.156128 + 2 1 0 1 0.110576 -6.947467 -6.947467 14.005510 + 2 0 2 0 -19.388512 -60.620293 -60.620293 101.852074 + 2 0 1 1 -0.724477 24.295278 24.295278 -49.315033 + 2 0 0 2 -20.469209 -31.512188 -31.512188 42.555168 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -131341,28 +225035,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.444757 -1.283149 0.317559 0.002311 -0.004502 -0.005185 - 2 C -0.050945 0.302683 0.401447 0.007778 -0.009922 -0.013659 - 3 H -2.899966 -1.929987 -1.618161 -0.004811 -0.004219 -0.003208 - 4 H -4.004560 -0.128853 0.989891 0.007780 0.001481 -0.001678 - 5 H -2.265621 -2.995235 1.473687 0.000870 -0.003241 -0.002408 - 6 C 2.305478 -1.210796 -0.054227 0.006843 -0.008860 0.013964 - 7 H 2.352248 -3.063129 0.926396 0.004093 -0.005059 0.021794 - 8 H 4.074230 -0.199163 0.301023 0.003894 -0.001970 0.000225 - 9 H 1.638347 -0.803478 -2.055487 -0.043912 0.051229 0.005295 - 10 C 0.083310 2.779969 -0.043685 0.004675 -0.004152 -0.017082 - 11 H -1.567474 3.959546 0.025058 0.004615 -0.006831 0.004818 - 12 H 1.937542 3.636278 -0.335278 0.005865 -0.003955 -0.002877 + 1 C -2.256860 -1.552874 0.370158 -0.000204 0.000504 -0.000274 + 2 C 0.311490 -0.291504 0.256012 -0.000524 0.000657 0.001096 + 3 H -2.865870 -2.061965 -1.550028 0.000272 0.000289 -0.000363 + 4 H -3.689823 -0.263603 1.137384 -0.000750 0.000057 -0.000876 + 5 H -2.211226 -3.268484 1.518852 0.000221 0.000549 -0.000536 + 6 C 2.418633 -1.317048 1.180356 -0.000166 0.000149 -0.000880 + 7 H 2.429957 -3.118055 2.157603 0.000482 0.000446 -0.000827 + 8 H 4.227034 -0.379271 0.934957 -0.000683 0.000615 -0.001780 + 9 H -0.011833 1.645225 -3.225797 0.001498 -0.004762 0.002365 + 10 C 0.374269 2.137941 -1.248992 -0.000174 0.000100 0.001212 + 11 H -1.068326 3.481230 -0.604284 0.000438 0.001011 0.000741 + 12 H 2.222474 3.057002 -1.147618 -0.000408 0.000386 0.000123 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.32294682715661 + neb: final energy -156.37224418537537 neb: running bead 5 NWChem DFT Module @@ -131372,6 +225066,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -131388,9 +225092,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -131419,7 +225123,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -131431,315 +225135,570 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 931.9 - Time prior to 1st pass: 931.9 + Time after variat. SCF: 146.7 + Time prior to 1st pass: 146.7 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.945D+05 #integrals = 8.823D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2318795654 -2.77D+02 1.71D-04 2.94D-05 932.6 - d= 0,ls=0.0,diis 2 -156.2318864556 -6.89D-06 4.26D-05 1.35D-06 932.9 - d= 0,ls=0.0,diis 3 -156.2318863727 8.29D-08 2.44D-05 2.30D-06 933.2 - d= 0,ls=0.0,diis 4 -156.2318866602 -2.87D-07 7.36D-06 1.04D-07 933.5 - d= 0,ls=0.0,diis 5 -156.2318866724 -1.22D-08 2.78D-06 1.72D-08 933.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2318866749 -2.56D-09 5.57D-07 6.37D-10 934.1 - d= 0,ls=0.0,diis 7 -156.2318866750 -9.67D-11 2.23D-07 3.22D-11 934.4 + d= 0,ls=0.0,diis 1 -156.3726602623 -2.76D+02 3.59D-05 3.10D-06 146.7 + d= 0,ls=0.0,diis 2 -156.3726609032 -6.41D-07 8.09D-06 7.20D-08 146.8 - Total DFT energy = -156.231886675023 - One electron energy = -446.361128613368 - Coulomb energy = 194.335165887842 - Exchange-Corr. energy = -24.530533622336 - Nuclear repulsion energy = 120.324609672840 + Total DFT energy = -156.372660903156 + One electron energy = -444.654194083864 + Coulomb energy = 193.593160308172 + Exchange-Corr. energy = -24.589897019955 + Nuclear repulsion energy = 119.278269892490 - Numeric. integr. density = 31.999984780670 + Numeric. integr. density = 31.999995494779 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009022D+01 - MO Center= 4.6D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012993D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985554 10 C s + 10 0.985520 2 C s 11 0.109972 2 C s + 15 -0.094856 2 C s 30 0.032915 6 C s - Vector 5 Occ=2.000000D+00 E=-8.430546D-01 - MO Center= 1.2D-01, 5.8D-02, -3.3D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011331D+01 + MO Center= -1.1D+00, -6.8D-01, 1.3D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.449979 2 C s 30 0.187625 6 C s - 10 -0.173425 2 C s 6 0.167602 1 C s - 11 0.163754 2 C s + 1 0.950464 1 C s 40 -0.263627 10 C s + 2 0.109083 1 C s 6 -0.093295 1 C s + 45 0.032959 10 C s 41 -0.032283 10 C s - Vector 6 Occ=2.000000D+00 E=-7.036839D-01 - MO Center= -8.0D-01, -4.6D-01, 1.2D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011231D+01 + MO Center= 9.6D-02, 9.9D-01, -6.1D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574691 1 C s 30 -0.203425 6 C s - 1 -0.188551 1 C s 2 0.178675 1 C s + 40 0.950129 10 C s 1 0.262479 1 C s + 41 0.107779 10 C s 45 -0.088422 10 C s + 2 0.027766 1 C s - Vector 7 Occ=2.000000D+00 E=-6.661228D-01 - MO Center= 4.3D-01, 4.1D-01, 5.5D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010151D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.412928 10 C s 30 0.404604 6 C s - 13 -0.200722 2 C py 41 -0.161684 10 C s - 40 0.157910 10 C s + 25 0.985101 6 C s 26 0.106436 6 C s + 30 -0.080880 6 C s 15 0.025142 2 C s - Vector 8 Occ=2.000000D+00 E=-5.306082D-01 - MO Center= 4.7D-01, 1.2D-01, 8.0D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030731D-01 + MO Center= 1.1D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.461284 2 C s 30 -0.326183 6 C s - 45 -0.302343 10 C s 6 -0.164286 1 C s - 27 -0.160355 6 C px 43 -0.150072 10 C py + 15 0.333375 2 C s 6 0.239832 1 C s + 45 0.239572 10 C s 30 0.198134 6 C s + 11 0.171498 2 C s 10 -0.161977 2 C s + 26 0.113147 6 C s 25 -0.102476 6 C s + 40 -0.100380 10 C s 41 0.099871 10 C s - Vector 9 Occ=2.000000D+00 E=-4.762340D-01 - MO Center= -1.3D-01, -1.5D-01, 4.1D-03, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.900932D-01 + MO Center= -5.2D-01, 1.7D-02, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.178556 2 C px 42 0.170673 10 C px - 15 -0.165355 2 C s 28 0.154941 6 C py - 3 -0.152241 1 C px + 6 0.488106 1 C s 45 -0.432566 10 C s + 1 -0.160013 1 C s 2 0.151378 1 C s + 40 0.141545 10 C s 41 -0.133443 10 C s + 13 -0.101711 2 C py 23 0.097145 5 H s + 12 -0.092526 2 C px 19 0.090775 3 H s - Vector 10 Occ=2.000000D+00 E=-4.495459D-01 - MO Center= -5.5D-02, 1.2D-01, 1.4D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786902D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.207173 2 C py 43 -0.199689 10 C py - 27 0.193260 6 C px 45 -0.184173 10 C s - 4 0.181602 1 C py 17 0.166033 2 C py - 3 -0.156461 1 C px + 30 0.415799 6 C s 45 -0.334451 10 C s + 6 -0.245160 1 C s 26 0.172414 6 C s + 25 -0.163560 6 C s 12 0.155088 2 C px + 40 0.109109 10 C s 41 -0.104612 10 C s + 34 0.095503 7 H s 36 0.093634 8 H s - Vector 11 Occ=2.000000D+00 E=-4.319911D-01 - MO Center= -6.2D-01, -2.2D-01, 4.2D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.205901D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.280683 1 C pz 9 0.220953 1 C pz - 19 -0.155721 3 H s 42 0.151479 10 C px + 15 0.464352 2 C s 30 -0.283018 6 C s + 6 -0.188002 1 C s 45 -0.185161 10 C s + 27 -0.178968 6 C px 3 0.140964 1 C px + 43 -0.139439 10 C py 11 0.138689 2 C s + 10 -0.134504 2 C s 34 -0.127769 7 H s - Vector 12 Occ=2.000000D+00 E=-3.839987D-01 - MO Center= -5.5D-01, -3.8D-04, 6.6D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513401D-01 + MO Center= 4.5D-01, -2.9D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.233693 10 C py 13 0.226143 2 C py - 4 -0.205300 1 C py 21 -0.176272 4 H s - 22 -0.171896 4 H s 8 -0.162519 1 C py + 28 0.223402 6 C py 3 -0.174233 1 C px + 13 0.152939 2 C py 34 -0.152500 7 H s + 32 0.143908 6 C py 36 0.134741 8 H s + 12 0.131748 2 C px 42 0.130456 10 C px + 27 0.124758 6 C px 35 -0.122372 7 H s - Vector 13 Occ=2.000000D+00 E=-3.760766D-01 - MO Center= 1.0D-01, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.438367D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.245926 10 C px 4 0.181192 1 C py - 28 -0.180784 6 C py 46 0.179508 10 C px - 51 0.150919 12 H s + 4 0.198434 1 C py 27 0.195431 6 C px + 12 -0.179115 2 C px 42 -0.177995 10 C px + 23 -0.155880 5 H s 51 -0.144426 12 H s + 8 0.142335 1 C py 46 -0.130968 10 C px + 30 0.124054 6 C s 43 -0.124327 10 C py - Vector 14 Occ=2.000000D+00 E=-3.599039D-01 - MO Center= 1.8D-01, -1.4D-01, 1.2D-01, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.301483D-01 + MO Center= -5.6D-01, 1.8D-01, -3.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.212841 1 C px 7 0.166903 1 C px - 37 0.166715 8 H s 28 0.161535 6 C py - 13 -0.156986 2 C py 12 -0.152301 2 C px - 36 0.152765 8 H s + 44 0.209728 10 C pz 5 0.207835 1 C pz + 48 0.155002 10 C pz 9 0.152545 1 C pz + 38 -0.145700 9 H s 19 -0.140968 3 H s + 14 0.133511 2 C pz 39 -0.133872 9 H s + 4 0.131201 1 C py 21 0.131568 4 H s - Vector 15 Occ=2.000000D+00 E=-3.394016D-01 - MO Center= 1.1D-01, -4.3D-02, -3.5D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.842021D-01 + MO Center= -7.2D-01, 2.2D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.237846 2 C px 39 -0.191930 9 H s - 27 -0.176968 6 C px 16 0.176030 2 C px - 14 0.172265 2 C pz 28 0.154205 6 C py + 5 0.244996 1 C pz 44 -0.228569 10 C pz + 9 0.196031 1 C pz 48 -0.181946 10 C pz + 38 0.172838 9 H s 19 -0.170546 3 H s + 39 0.156965 9 H s 20 -0.155030 3 H s + 43 -0.154412 10 C py 21 0.152118 4 H s - Vector 16 Occ=2.000000D+00 E=-1.758411D-01 - MO Center= 5.2D-01, 4.3D-01, -1.4D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.693084D-01 + MO Center= 6.2D-03, -1.1D-01, 8.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.429366 10 C pz 33 0.392197 6 C pz - 44 -0.340674 10 C pz 29 0.293175 6 C pz - 18 -0.192983 2 C pz 30 -0.175980 6 C s - 39 -0.172390 9 H s + 42 0.240728 10 C px 4 0.200952 1 C py + 46 0.188967 10 C px 23 -0.175251 5 H s + 51 0.169478 12 H s 24 -0.165957 5 H s + 52 0.159734 12 H s 8 0.158613 1 C py + 28 -0.149331 6 C py 5 -0.126453 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.274526D-02 - MO Center= 1.5D-01, 4.0D-01, -5.8D-02, r^2= 2.8D+00 + Vector 14 Occ=2.000000D+00 E=-3.652007D-01 + MO Center= -5.3D-02, 4.2D-02, -3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.661819 2 C pz 48 -0.549268 10 C pz - 30 0.368148 6 C s 14 0.361552 2 C pz - 20 0.338977 3 H s 33 -0.323644 6 C pz - 44 -0.295865 10 C pz 45 0.272924 10 C s - 29 -0.188461 6 C pz 35 -0.168352 7 H s + 12 0.232451 2 C px 27 -0.205333 6 C px + 3 -0.202113 1 C px 42 -0.188955 10 C px + 46 -0.161188 10 C px 7 -0.155574 1 C px + 16 0.145892 2 C px 50 0.126512 11 H s + 22 0.113932 4 H s 51 -0.114175 12 H s - Vector 18 Occ=0.000000D+00 E= 3.432289D-02 - MO Center= 5.3D-01, -2.5D-01, -7.4D-01, r^2= 2.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.338775D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.227668 9 H s 30 -0.581038 6 C s - 33 0.428838 6 C pz 18 0.404555 2 C pz - 20 0.387865 3 H s 6 -0.315217 1 C s - 15 -0.290615 2 C s 38 0.243546 9 H s - 35 0.235835 7 H s 29 0.214228 6 C pz + 13 0.229378 2 C py 43 -0.214891 10 C py + 3 -0.199686 1 C px 47 -0.167518 10 C py + 17 0.157967 2 C py 4 -0.155483 1 C py + 12 0.154154 2 C px 35 0.154051 7 H s + 7 -0.153216 1 C px 37 -0.153190 8 H s - Vector 19 Occ=0.000000D+00 E= 1.287754D-01 - MO Center= -3.4D-01, -1.4D-01, 2.7D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.413900D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.388825 1 C s 22 -0.858300 4 H s - 24 -0.851696 5 H s 37 -0.650058 8 H s - 52 -0.650798 12 H s 45 0.595987 10 C s - 30 0.542394 6 C s 47 0.503849 10 C py - 50 -0.489006 11 H s 35 -0.479137 7 H s + 33 0.331782 6 C pz 29 0.305424 6 C pz + 18 0.271561 2 C pz 14 0.263527 2 C pz + 32 0.178229 6 C py 28 0.166102 6 C py + 13 0.154809 2 C py 17 0.151083 2 C py + 39 0.129712 9 H s 20 0.128286 3 H s - Vector 20 Occ=0.000000D+00 E= 1.611595D-01 - MO Center= 1.9D-01, -6.9D-01, 3.1D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.531909D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.102561 7 H s 32 0.827932 6 C py - 37 -0.795165 8 H s 8 0.757086 1 C py - 24 0.744478 5 H s 22 -0.674490 4 H s - 6 0.587239 1 C s 15 -0.426705 2 C s - 33 -0.363086 6 C pz 50 0.344339 11 H s + 33 -0.555385 6 C pz 18 0.519875 2 C pz + 14 0.320579 2 C pz 17 0.311952 2 C py + 32 -0.304675 6 C py 39 0.299337 9 H s + 20 0.295788 3 H s 29 -0.295497 6 C pz + 22 -0.229095 4 H s 50 -0.214349 11 H s - Vector 21 Occ=0.000000D+00 E= 1.646263D-01 - MO Center= -7.5D-01, 1.8D-01, 2.8D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.198631D-01 + MO Center= -2.1D-01, 5.0D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.936923 4 H s 24 -0.904976 5 H s - 50 0.881553 11 H s 7 0.794649 1 C px - 52 -0.746676 12 H s 46 0.697140 10 C px - 8 -0.519696 1 C py 6 0.478178 1 C s - 30 -0.396216 6 C s 16 0.355292 2 C px + 6 1.253267 1 C s 45 1.226524 10 C s + 52 -0.690903 12 H s 24 -0.668608 5 H s + 22 -0.653089 4 H s 30 0.651422 6 C s + 50 -0.639104 11 H s 20 -0.627261 3 H s + 39 -0.611146 9 H s 37 -0.544172 8 H s - Vector 22 Occ=0.000000D+00 E= 1.766726D-01 - MO Center= -2.5D-01, -2.1D-01, -1.6D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.583808D-01 + MO Center= -1.2D-01, 2.4D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.627227 1 C s 20 -1.156377 3 H s - 52 0.794189 12 H s 30 -0.776204 6 C s - 37 0.744844 8 H s 45 -0.715928 10 C s - 24 -0.643185 5 H s 22 -0.534384 4 H s - 35 0.420188 7 H s 31 -0.409032 6 C px + 52 -0.859039 12 H s 46 0.812375 10 C px + 24 -0.724283 5 H s 50 0.710180 11 H s + 22 0.676699 4 H s 39 0.633582 9 H s + 37 -0.583101 8 H s 20 0.542603 3 H s + 8 -0.489798 1 C py 7 0.450890 1 C px - Vector 23 Occ=0.000000D+00 E= 1.987933D-01 - MO Center= 7.1D-01, -1.2D-01, 1.4D-01, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.666547D-01 + MO Center= 4.6D-01, -5.7D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.716277 6 C s 37 -1.005123 8 H s - 45 -0.988524 10 C s 35 -0.962205 7 H s - 50 0.700301 11 H s 52 0.651092 12 H s - 15 -0.647376 2 C s 20 -0.612172 3 H s - 9 -0.529763 1 C pz 22 0.401444 4 H s + 35 1.047423 7 H s 37 -0.853509 8 H s + 32 0.673201 6 C py 24 0.609872 5 H s + 6 0.553386 1 C s 45 -0.551324 10 C s + 8 0.546881 1 C py 22 -0.448055 4 H s + 20 -0.419594 3 H s 50 0.399263 11 H s - Vector 24 Occ=0.000000D+00 E= 2.060334D-01 - MO Center= -9.1D-01, 1.7D-01, -1.3D-01, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.834792D-01 + MO Center= -6.0D-01, 4.3D-02, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.384523 10 C s 20 -1.179267 3 H s - 9 -1.080623 1 C pz 50 -0.862954 11 H s - 22 0.770467 4 H s 24 0.667239 5 H s - 52 -0.664770 12 H s 15 -0.455618 2 C s - 18 0.436848 2 C pz 39 0.380625 9 H s + 6 1.690228 1 C s 45 -1.565621 10 C s + 24 -0.899410 5 H s 20 -0.815267 3 H s + 39 0.797762 9 H s 52 0.739176 12 H s + 50 0.700182 11 H s 22 -0.679428 4 H s + 37 0.291658 8 H s 7 -0.284821 1 C px - Vector 25 Occ=0.000000D+00 E= 2.406747D-01 - MO Center= -3.1D-01, 5.1D-02, 1.7D-01, r^2= 4.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.903855D-01 + MO Center= 5.4D-01, -3.0D-01, 6.1D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.464064 2 C s 7 -0.974607 1 C px - 6 -0.937092 1 C s 50 0.933259 11 H s - 30 -0.797068 6 C s 45 -0.755527 10 C s - 31 0.732675 6 C px 46 0.694627 10 C px - 24 0.575561 5 H s 32 -0.534867 6 C py + 30 1.430577 6 C s 37 -0.885014 8 H s + 35 -0.863763 7 H s 45 -0.819183 10 C s + 39 0.767144 9 H s 52 0.590250 12 H s + 20 0.537477 3 H s 24 0.538472 5 H s + 6 -0.512917 1 C s 22 -0.505895 4 H s - Vector 26 Occ=0.000000D+00 E= 2.440021D-01 - MO Center= 2.1D-01, -1.1D-01, 2.5D-01, r^2= 5.8D+00 + Vector 23 Occ=0.000000D+00 E= 2.000509D-01 + MO Center= -4.0D-01, -2.7D-01, 1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.347699 2 C s 35 1.004582 7 H s - 37 -1.000361 8 H s 8 -0.926206 1 C py - 32 0.797500 6 C py 22 0.775315 4 H s - 6 -0.743071 1 C s 52 0.675327 12 H s - 50 -0.651371 11 H s 31 0.620343 6 C px + 30 1.113992 6 C s 20 -0.928842 3 H s + 22 0.894691 4 H s 9 -0.886915 1 C pz + 35 -0.707958 7 H s 50 0.645414 11 H s + 37 -0.551059 8 H s 48 -0.534640 10 C pz + 45 -0.493746 10 C s 39 -0.490869 9 H s - Vector 27 Occ=0.000000D+00 E= 3.440180D-01 - MO Center= 3.1D-01, 1.7D-01, 7.1D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.047037D-01 + MO Center= -7.0D-01, 5.5D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.312396 2 C px 30 -1.356096 6 C s - 46 -1.337000 10 C px 32 -1.201314 6 C py - 15 1.088117 2 C s 31 1.046773 6 C px - 52 1.016156 12 H s 50 -0.999399 11 H s - 6 0.943933 1 C s 7 0.854650 1 C px + 50 -1.109775 11 H s 39 1.067032 9 H s + 20 -0.875520 3 H s 48 0.842329 10 C pz + 22 0.834521 4 H s 9 -0.684331 1 C pz + 47 0.597357 10 C py 8 -0.386106 1 C py + 30 -0.269119 6 C s 35 0.227679 7 H s - Vector 28 Occ=0.000000D+00 E= 3.946822D-01 - MO Center= 1.4D-01, 9.2D-01, -2.4D-02, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 2.349682D-01 + MO Center= 2.5D-01, -5.2D-02, 1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.826514 2 C py 45 -2.429875 10 C s - 47 2.345294 10 C py 15 1.560829 2 C s - 31 -1.152224 6 C px 37 0.742971 8 H s - 7 0.704900 1 C px 30 0.677950 6 C s - 52 -0.493390 12 H s 48 -0.490897 10 C pz + 52 -1.085247 12 H s 24 1.005442 5 H s + 46 0.870923 10 C px 37 0.766628 8 H s + 35 -0.700705 7 H s 8 0.636456 1 C py + 22 -0.608714 4 H s 50 0.539806 11 H s + 7 -0.478961 1 C px 32 -0.471803 6 C py - Vector 29 Occ=0.000000D+00 E= 6.445144D-01 - MO Center= -1.6D-01, -4.2D-01, 2.1D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.495073D-01 + MO Center= -2.5D-01, -4.8D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.513379 1 C px 8 -0.469883 1 C py - 31 -0.447236 6 C px 3 -0.444767 1 C px - 47 0.443154 10 C py 43 -0.405872 10 C py - 27 0.385619 6 C px 21 0.365428 4 H s - 32 -0.351541 6 C py 39 0.325245 9 H s + 15 2.845541 2 C s 6 -1.134391 1 C s + 45 -1.040885 10 C s 7 -0.948592 1 C px + 47 0.909895 10 C py 30 -0.699179 6 C s + 16 -0.599238 2 C px 8 -0.565307 1 C py + 48 -0.505906 10 C pz 18 -0.342192 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448912D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.794618 2 C py 7 1.294159 1 C px + 16 1.268584 2 C px 32 -1.153702 6 C py + 37 1.125422 8 H s 6 1.113411 1 C s + 45 -1.111920 10 C s 47 1.113151 10 C py + 35 -1.084877 7 H s 18 -0.795626 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.343459D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.868037 6 C s 16 -2.586457 2 C px + 31 -2.396736 6 C px 15 -2.323242 2 C s + 17 1.203075 2 C py 18 -1.192553 2 C pz + 32 1.187973 6 C py 33 -1.069348 6 C pz + 8 -0.851355 1 C py 46 0.810769 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.494075D-01 + MO Center= -3.7D-01, 7.4D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.605157 10 C px 8 0.561900 1 C py + 42 0.460943 10 C px 4 -0.441533 1 C py + 9 -0.377612 1 C pz 23 0.370830 5 H s + 51 0.353455 12 H s 27 -0.314531 6 C px + 47 -0.282005 10 C py 5 0.273915 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910537D-01 + MO Center= -2.0D-01, -3.7D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.005717 1 C px 3 -0.650234 1 C px + 32 -0.613040 6 C py 47 0.481513 10 C py + 16 0.472491 2 C px 46 -0.450498 10 C px + 31 -0.411542 6 C px 48 -0.374344 10 C pz + 43 -0.323511 10 C py 34 -0.310182 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.006428D-01 + MO Center= 3.1D-01, -1.4D-01, 5.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.694431 10 C py 29 -0.579410 6 C pz + 9 0.557674 1 C pz 33 0.485541 6 C pz + 16 -0.410434 2 C px 14 -0.404630 2 C pz + 43 -0.397889 10 C py 7 -0.313969 1 C px + 17 0.294781 2 C py 13 -0.274061 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.118192D-01 + MO Center= 1.1D-01, 2.0D-01, -4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.745786 10 C py 16 -0.731092 2 C px + 48 -0.680254 10 C pz 15 0.671873 2 C s + 8 -0.608910 1 C py 7 -0.541588 1 C px + 43 -0.502381 10 C py 44 0.457019 10 C pz + 18 -0.452036 2 C pz 30 0.443010 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.678317D-01 + MO Center= -3.8D-01, 1.0D-01, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.887718 10 C pz 9 0.863111 1 C pz + 8 0.557852 1 C py 44 0.536399 10 C pz + 5 -0.505885 1 C pz 47 -0.491227 10 C py + 19 0.342969 3 H s 38 -0.344030 9 H s + 4 -0.338039 1 C py 21 -0.303331 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.116157D-01 + MO Center= 7.0D-01, -3.7D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.810165 6 C pz 29 -0.712393 6 C pz + 32 0.495922 6 C py 28 -0.440686 6 C py + 17 -0.378058 2 C py 14 0.360954 2 C pz + 18 -0.342717 2 C pz 16 0.316530 2 C px + 48 -0.294181 10 C pz 9 -0.261005 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.404129D-01 + MO Center= 1.0D-01, -1.8D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.028759 2 C py 47 0.784535 10 C py + 13 -0.645775 2 C py 7 0.637531 1 C px + 16 0.596719 2 C px 48 -0.492904 10 C pz + 8 0.468370 1 C py 34 0.430217 7 H s + 18 -0.427448 2 C pz 23 0.381825 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.502348D-01 + MO Center= 1.1D+00, -6.2D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.669985 8 H s 31 0.639500 6 C px + 7 0.557794 1 C px 34 -0.541298 7 H s + 12 -0.515490 2 C px 30 0.497444 6 C s + 27 -0.462345 6 C px 46 0.347025 10 C px + 16 0.322416 2 C px 33 0.315639 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.960853D-01 + MO Center= -7.2D-02, -1.1D-02, 3.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.442441 2 C px 18 1.418736 2 C pz + 30 -1.230968 6 C s 9 -1.030317 1 C pz + 46 -0.870593 10 C px 6 0.725615 1 C s + 45 0.719028 10 C s 48 -0.676811 10 C pz + 24 0.529167 5 H s 52 0.519300 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.342822D-01 + MO Center= -1.4D-01, -8.1D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104551 1 C py 16 1.104568 2 C px + 17 -0.990841 2 C py 48 0.984852 10 C pz + 46 -0.846370 10 C px 9 0.815227 1 C pz + 30 -0.766309 6 C s 47 0.705551 10 C py + 50 -0.696072 11 H s 22 -0.690457 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.727872D-01 + MO Center= -5.6D-01, 1.6D-01, -3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.968899 2 C px 30 -0.785914 6 C s + 18 0.556588 2 C pz 19 0.497015 3 H s + 38 0.499386 9 H s 46 -0.489486 10 C px + 21 0.481741 4 H s 49 0.479253 11 H s + 8 0.470804 1 C py 17 -0.460929 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942713D-01 + MO Center= 1.3D-01, -1.1D-01, 1.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.316376 10 C px 17 -1.049156 2 C py + 8 0.891447 1 C py 52 -0.792332 12 H s + 16 -0.783492 2 C px 24 0.771725 5 H s + 9 -0.762053 1 C pz 6 -0.715255 1 C s + 35 0.704456 7 H s 37 -0.701129 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042325D+00 + MO Center= -6.1D-01, 1.7D-01, -3.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.733111 3 H s 18 0.692902 2 C pz + 39 0.640511 9 H s 50 -0.616512 11 H s + 19 -0.585220 3 H s 38 -0.568096 9 H s + 49 0.524470 11 H s 21 0.512586 4 H s + 22 -0.501082 4 H s 33 -0.411718 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053311D+00 + MO Center= 7.9D-01, -5.0D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.428783 6 C py 35 1.284101 7 H s + 37 -1.233945 8 H s 31 0.867371 6 C px + 46 -0.768817 10 C px 28 -0.712704 6 C py + 22 0.649486 4 H s 8 -0.579363 1 C py + 33 -0.570956 6 C pz 52 0.526748 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077872D+00 + MO Center= -8.7D-01, 2.8D-01, -6.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.036530 9 H s 20 1.020934 3 H s + 50 0.867834 11 H s 22 -0.845413 4 H s + 38 0.657274 9 H s 19 -0.625065 3 H s + 9 0.567736 1 C pz 48 -0.532422 10 C pz + 49 -0.502859 11 H s 21 0.492383 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088260D+00 + MO Center= -2.1D-01, -2.4D-01, 1.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.835413 5 H s 51 -0.677755 12 H s + 24 -0.650936 5 H s 32 -0.617279 6 C py + 31 -0.492786 6 C px 17 -0.475154 2 C py + 52 0.462872 12 H s 46 0.459963 10 C px + 7 -0.417222 1 C px 16 -0.410009 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111344D+00 + MO Center= 4.1D-01, -6.4D-02, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936231 12 H s 24 0.904066 5 H s + 51 -0.810844 12 H s 23 -0.682969 5 H s + 31 0.669238 6 C px 37 -0.659841 8 H s + 35 -0.614554 7 H s 27 -0.414738 6 C px + 30 0.404417 6 C s 6 -0.390350 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.147005D+00 + MO Center= -6.5D-01, 3.6D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.865114 12 H s 47 0.811746 10 C py + 8 0.787135 1 C py 24 0.742192 5 H s + 46 0.616737 10 C px 45 0.582137 10 C s + 50 -0.540734 11 H s 6 -0.537142 1 C s + 21 -0.506400 4 H s 49 0.508322 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167301D+00 + MO Center= 2.0D-01, -1.9D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.735375 2 C px 30 -1.660462 6 C s + 31 1.389502 6 C px 17 -1.364098 2 C py + 18 1.291136 2 C pz 15 0.714772 2 C s + 35 -0.712734 7 H s 37 -0.704754 8 H s + 45 0.692182 10 C s 6 0.683559 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.424772D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296515 6 C s 26 -1.251227 6 C s + 11 -0.929740 2 C s 15 0.900169 2 C s + 16 -0.812895 2 C px 37 -0.620480 8 H s + 35 -0.595134 7 H s 41 -0.543382 10 C s + 2 -0.538915 1 C s 45 0.536801 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510400D+00 + MO Center= 6.4D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.080332 2 C py 32 -2.219617 6 C py + 16 2.193814 2 C px 45 -1.460921 10 C s + 31 -1.400871 6 C px 18 -1.335790 2 C pz + 6 1.322657 1 C s 33 0.989196 6 C pz + 7 0.843947 1 C px 35 -0.778642 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743372D+00 + MO Center= 4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.708839 6 C s 6 -1.999145 1 C s + 45 -1.832251 10 C s 15 -1.773006 2 C s + 16 -1.763867 2 C px 26 -1.305653 6 C s + 41 0.965530 10 C s 2 0.930838 1 C s + 31 -0.886844 6 C px 11 0.711264 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910099D+00 + MO Center= 5.2D-02, -6.5D-02, 2.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.942965 2 C s 45 -2.770597 10 C s + 6 -2.579969 1 C s 30 -2.189343 6 C s + 11 -1.628142 2 C s 41 0.983374 10 C s + 2 0.915228 1 C s 7 -0.594219 1 C px + 31 0.570943 6 C px 52 0.493006 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034112D+00 + MO Center= -5.4D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.111164 1 C s 45 -3.941239 10 C s + 17 2.173146 2 C py 16 1.601202 2 C px + 2 -1.521845 1 C s 41 1.464405 10 C s + 18 -0.942557 2 C pz 32 -0.855606 6 C py + 7 0.756758 1 C px 47 0.707549 10 C py center of mass -------------- - x = -0.01534250 y = 0.07304360 z = 0.11010933 + x = 0.16219888 y = -0.23409181 z = 0.09581261 moments of inertia (a.u.) ------------------ - 195.972917630902 -10.505892363527 7.467683287139 - -10.505892363527 212.363484646856 18.909545792732 - 7.467683287139 18.909545792732 381.266563583034 + 214.506992824899 -22.289593071480 -23.146894708832 + -22.289593071480 251.413801713517 78.326212253432 + -23.146894708832 78.326212253432 342.025023997690 Multipole analysis of the density --------------------------------- @@ -131748,19 +225707,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.257113 0.384623 0.384623 -1.026359 - 1 0 1 0 -0.239319 -0.919849 -0.919849 1.600379 - 1 0 0 1 -0.058285 -1.545780 -1.545780 3.033275 + 1 1 0 0 -0.156687 -2.103721 -2.103721 4.050756 + 1 0 1 0 0.054638 3.514981 3.514981 -6.975324 + 1 0 0 1 -0.120603 -1.201796 -1.201796 2.282990 - 2 2 0 0 -19.262751 -74.153280 -74.153280 129.043809 - 2 1 1 0 0.738670 -3.574931 -3.574931 7.888532 - 2 1 0 1 0.170919 2.450698 2.450698 -4.730476 - 2 0 2 0 -20.393649 -68.554008 -68.554008 116.714366 - 2 0 1 1 -0.707463 5.663538 5.663538 -12.034540 - 2 0 0 2 -21.137683 -16.907894 -16.907894 12.678105 + 2 2 0 0 -19.089474 -71.310074 -71.310074 123.530673 + 2 1 1 0 0.262452 -6.858413 -6.858413 13.979278 + 2 1 0 1 0.138026 -7.017826 -7.017826 14.173678 + 2 0 2 0 -19.377825 -60.825120 -60.825120 102.272415 + 2 0 1 1 -0.775759 24.576555 24.576555 -49.928869 + 2 0 0 2 -20.447950 -31.769930 -31.769930 43.091909 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -131781,28 +225801,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.440543 -1.296120 0.308395 0.001709 -0.003729 -0.003131 - 2 C 0.017458 0.219398 0.296505 0.012935 -0.021614 -0.004578 - 3 H -2.980190 -1.908436 -1.605627 -0.003384 -0.001979 -0.002556 - 4 H -3.944034 -0.096000 1.039729 0.004188 0.000746 -0.001695 - 5 H -2.271165 -3.000180 1.470578 -0.000309 -0.002250 -0.001807 - 6 C 2.364496 -1.264827 0.125247 0.003222 -0.005635 0.026831 - 7 H 2.394655 -3.134343 1.039112 0.003931 -0.003837 0.019842 - 8 H 4.112921 -0.200469 0.291806 0.001400 -0.000656 -0.002168 - 9 H 1.126186 -0.116340 -2.033799 -0.042096 0.057420 -0.011362 - 10 C 0.087859 2.758498 -0.206717 0.007096 -0.008108 -0.027015 - 11 H -1.571539 3.891775 0.016864 0.007145 -0.006531 0.007450 - 12 H 1.931184 3.662683 -0.325968 0.004163 -0.003826 0.000190 + 1 C -2.255901 -1.554040 0.367640 -0.000198 0.000356 0.000281 + 2 C 0.313786 -0.296687 0.234271 -0.000437 0.000299 0.001286 + 3 H -2.875394 -2.042904 -1.552692 0.001046 0.000735 -0.000115 + 4 H -3.678508 -0.264784 1.155521 -0.000869 0.000069 -0.000653 + 5 H -2.211645 -3.278696 1.504842 -0.000208 0.000150 -0.000224 + 6 C 2.416329 -1.316172 1.182411 -0.000199 -0.000018 0.000381 + 7 H 2.433565 -3.120253 2.159539 0.001430 -0.000621 -0.000676 + 8 H 4.228757 -0.383564 0.948793 -0.000604 0.000170 -0.001275 + 9 H -0.062164 1.719746 -3.254301 0.000507 -0.001650 0.000909 + 10 C 0.367512 2.143240 -1.268511 -0.000204 -0.000189 0.000618 + 11 H -1.057899 3.490547 -0.594686 0.000144 0.000739 -0.000709 + 12 H 2.223688 3.046533 -1.178893 -0.000409 -0.000041 0.000176 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.23188667502274 + neb: final energy -156.37266090315558 neb: running bead 6 NWChem DFT Module @@ -131812,6 +225832,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -131828,9 +225858,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -131859,7 +225889,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -131871,313 +225901,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 935.0 - Time prior to 1st pass: 935.0 + Time after variat. SCF: 147.0 + Time prior to 1st pass: 147.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.944D+05 #integrals = 8.825D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2299125829 -2.77D+02 1.69D-04 2.85D-05 935.7 - d= 0,ls=0.0,diis 2 -156.2299196803 -7.10D-06 4.43D-05 1.47D-06 936.0 - d= 0,ls=0.0,diis 3 -156.2299196363 4.40D-08 2.26D-05 2.26D-06 936.3 - d= 0,ls=0.0,diis 4 -156.2299199156 -2.79D-07 6.91D-06 7.13D-08 936.6 - d= 0,ls=0.0,diis 5 -156.2299199229 -7.25D-09 3.13D-06 2.17D-08 936.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2299199261 -3.22D-09 6.39D-07 9.58D-10 937.2 - d= 0,ls=0.0,diis 7 -156.2299199262 -1.45D-10 2.01D-07 3.16D-11 937.5 + d= 0,ls=0.0,diis 1 -156.3728608063 -2.76D+02 3.23D-05 2.69D-06 147.1 + d= 0,ls=0.0,diis 2 -156.3728614270 -6.21D-07 7.74D-06 7.26D-08 147.1 - Total DFT energy = -156.229919926243 - One electron energy = -446.316798685964 - Coulomb energy = 194.310924854884 - Exchange-Corr. energy = -24.529909183588 - Nuclear repulsion energy = 120.305863088425 + Total DFT energy = -156.372861427029 + One electron energy = -444.585042604161 + Coulomb energy = 193.557574396980 + Exchange-Corr. energy = -24.588957764413 + Nuclear repulsion energy = 119.243564544564 - Numeric. integr. density = 31.999979736369 + Numeric. integr. density = 31.999994423774 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009047D+01 - MO Center= 1.3D+00, -6.8D-01, 2.2D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013013D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985558 6 C s + 10 0.985523 2 C s 11 0.109952 2 C s + 15 -0.094782 2 C s 30 0.032911 6 C s - Vector 5 Occ=2.000000D+00 E=-8.435504D-01 - MO Center= 1.1D-01, 8.3D-02, -3.9D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011327D+01 + MO Center= -1.0D+00, -5.8D-01, 8.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.452313 2 C s 45 0.184927 10 C s - 10 -0.173721 2 C s 6 0.167495 1 C s - 11 0.163908 2 C s + 1 0.923607 1 C s 40 -0.346407 10 C s + 2 0.106205 1 C s 6 -0.091350 1 C s + 41 -0.041652 10 C s 45 0.040589 10 C s - Vector 6 Occ=2.000000D+00 E=-7.038879D-01 - MO Center= -8.4D-01, -4.1D-01, 1.1D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011249D+01 + MO Center= 2.3D-02, 8.9D-01, -5.7D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574816 1 C s 45 -0.200247 10 C s - 1 -0.188661 1 C s 2 0.178811 1 C s + 40 0.923173 10 C s 1 0.345296 1 C s + 41 0.104506 10 C s 45 -0.085196 10 C s + 2 0.037284 1 C s 6 -0.025915 1 C s + 10 0.025182 2 C s - Vector 7 Occ=2.000000D+00 E=-6.659329D-01 - MO Center= 5.5D-01, 2.0D-01, 8.8D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010169D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.412078 6 C s 45 -0.404530 10 C s - 13 -0.176315 2 C py 26 0.161238 6 C s - 25 -0.157541 6 C s + 25 0.985097 6 C s 26 0.106428 6 C s + 30 -0.080869 6 C s 15 0.025133 2 C s - Vector 8 Occ=2.000000D+00 E=-5.310055D-01 - MO Center= 3.4D-01, 3.7D-01, 4.2D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.028873D-01 + MO Center= 1.1D-01, -1.3D-01, 5.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.460597 2 C s 45 -0.327722 10 C s - 30 -0.303679 6 C s 43 -0.184524 10 C py - 6 -0.163448 1 C s + 15 0.333222 2 C s 6 0.240322 1 C s + 45 0.239154 10 C s 30 0.198499 6 C s + 11 0.171577 2 C s 10 -0.161966 2 C s + 26 0.113218 6 C s 25 -0.102556 6 C s + 40 -0.100129 10 C s 1 -0.099550 1 C s - Vector 9 Occ=2.000000D+00 E=-4.764398D-01 - MO Center= -2.1D-01, -2.1D-02, -1.6D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.900516D-01 + MO Center= -5.1D-01, 3.6D-02, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.186916 1 C px 15 0.166793 2 C s + 6 0.484177 1 C s 45 -0.437445 10 C s + 1 -0.158722 1 C s 2 0.150140 1 C s + 40 0.143184 10 C s 41 -0.135059 10 C s + 13 -0.102877 2 C py 23 0.096517 5 H s + 12 -0.090291 2 C px 19 0.089887 3 H s - Vector 10 Occ=2.000000D+00 E=-4.496467D-01 - MO Center= 4.7D-02, -5.9D-02, 1.7D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787140D-01 + MO Center= 4.5D-01, -1.7D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.222086 1 C py 27 0.199817 6 C px - 30 0.183901 6 C s 42 -0.163678 10 C px - 8 0.157996 1 C py + 30 0.416046 6 C s 45 -0.328463 10 C s + 6 -0.252264 1 C s 26 0.172566 6 C s + 25 -0.163664 6 C s 12 0.156155 2 C px + 40 0.107209 10 C s 41 -0.102856 10 C s + 34 0.095380 7 H s 36 0.093909 8 H s - Vector 11 Occ=2.000000D+00 E=-4.322289D-01 - MO Center= -5.3D-01, -3.8D-01, 6.7D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.207148D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.261109 1 C pz 9 0.206493 1 C pz - 28 0.176589 6 C py 19 -0.156156 3 H s + 15 0.463921 2 C s 30 -0.282929 6 C s + 6 -0.188052 1 C s 45 -0.184677 10 C s + 27 -0.178627 6 C px 3 0.140534 1 C px + 43 -0.139514 10 C py 11 0.138759 2 C s + 10 -0.134509 2 C s 34 -0.127802 7 H s - Vector 12 Occ=2.000000D+00 E=-3.836358D-01 - MO Center= -3.1D-01, -4.4D-01, 1.4D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513716D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.188899 1 C pz 27 0.180933 6 C px - 23 0.177933 5 H s 24 0.173639 5 H s - 28 -0.166472 6 C py 12 -0.164980 2 C px - 43 -0.161273 10 C py 9 0.153770 1 C pz + 28 0.221476 6 C py 3 -0.174423 1 C px + 13 0.154875 2 C py 34 -0.150824 7 H s + 32 0.142864 6 C py 36 0.136146 8 H s + 12 0.128765 2 C px 27 0.128475 6 C px + 42 0.128742 10 C px 35 -0.121191 7 H s - Vector 13 Occ=2.000000D+00 E=-3.761569D-01 - MO Center= 1.7D-01, 8.5D-02, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.438155D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.230793 10 C px 28 0.214468 6 C py - 4 -0.189078 1 C py 46 -0.174045 10 C px - 32 0.159223 6 C py + 4 0.198475 1 C py 27 0.193337 6 C px + 12 -0.181652 2 C px 42 -0.180129 10 C px + 23 -0.155557 5 H s 51 -0.145062 12 H s + 8 0.142299 1 C py 46 -0.132516 10 C px + 30 0.123903 6 C s 43 -0.122258 10 C py - Vector 14 Occ=2.000000D+00 E=-3.602815D-01 - MO Center= -4.7D-02, 2.5D-01, 5.3D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.298945D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.223510 2 C px 3 0.220624 1 C px - 42 0.201577 10 C px 7 0.176207 1 C px - 27 0.172702 6 C px 52 0.162989 12 H s - 46 0.159698 10 C px + 5 0.210430 1 C pz 44 0.209367 10 C pz + 9 0.154612 1 C pz 48 0.154820 10 C pz + 38 -0.142866 9 H s 19 -0.141256 3 H s + 14 0.134127 2 C pz 21 0.133036 4 H s + 39 -0.131583 9 H s 4 0.130274 1 C py - Vector 15 Occ=2.000000D+00 E=-3.402483D-01 - MO Center= 1.3D-02, 1.1D-01, -6.0D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.840155D-01 + MO Center= -7.2D-01, 2.4D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.254501 2 C py 43 -0.196611 10 C py - 39 -0.191575 9 H s 17 0.188769 2 C py - 44 0.174382 10 C pz + 5 0.241849 1 C pz 44 -0.232165 10 C pz + 9 0.193524 1 C pz 48 -0.185057 10 C pz + 38 0.171979 9 H s 19 -0.167675 3 H s + 39 0.156639 9 H s 21 0.154209 4 H s + 20 -0.152263 3 H s 43 -0.151646 10 C py - Vector 16 Occ=2.000000D+00 E=-1.742280D-01 - MO Center= 6.5D-01, 2.2D-01, -1.1D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.693242D-01 + MO Center= 5.2D-02, -6.1D-02, 5.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.424927 6 C pz 48 -0.399281 10 C pz - 29 0.329982 6 C pz 44 -0.309737 10 C pz - 18 0.209541 2 C pz 45 0.174616 10 C s - 39 0.168368 9 H s 14 0.152441 2 C pz + 42 0.248173 10 C px 4 0.197174 1 C py + 46 0.195353 10 C px 51 0.174853 12 H s + 23 -0.171234 5 H s 52 0.164780 12 H s + 24 -0.162128 5 H s 8 0.155189 1 C py + 28 -0.154445 6 C py 5 -0.123959 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.183588D-02 - MO Center= 4.3D-01, 2.2D-02, -2.2D-02, r^2= 2.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.653040D-01 + MO Center= -9.1D-02, -2.2D-02, -2.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.599774 2 C pz 33 -0.542899 6 C pz - 45 0.429818 10 C s 48 -0.378640 10 C pz - 14 0.333793 2 C pz 29 -0.294744 6 C pz - 30 0.292951 6 C s 20 0.291155 3 H s - 44 -0.217886 10 C pz 50 -0.189405 11 H s + 12 0.230753 2 C px 27 -0.208658 6 C px + 3 -0.204583 1 C px 42 -0.178332 10 C px + 7 -0.157622 1 C px 46 -0.152822 10 C px + 16 0.145060 2 C px 50 0.120416 11 H s + 22 0.115266 4 H s 31 -0.115119 6 C px - Vector 18 Occ=0.000000D+00 E= 3.313982D-02 - MO Center= 1.4D-01, 3.3D-01, -8.1D-01, r^2= 2.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.339553D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.228239 9 H s 45 -0.514582 10 C s - 18 0.494301 2 C pz 20 0.426893 3 H s - 48 0.367661 10 C pz 6 -0.316772 1 C s - 15 -0.307089 2 C s 38 0.236728 9 H s - 14 0.222220 2 C pz 50 0.203719 11 H s + 13 0.228046 2 C py 43 -0.216343 10 C py + 3 -0.201692 1 C px 47 -0.168899 10 C py + 17 0.157072 2 C py 12 0.155950 2 C px + 7 -0.154758 1 C px 4 -0.153872 1 C py + 35 0.153479 7 H s 37 -0.153614 8 H s - Vector 19 Occ=0.000000D+00 E= 1.285590D-01 - MO Center= -3.5D-01, -1.5D-01, 2.8D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.415139D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.389355 1 C s 24 -0.862043 5 H s - 22 -0.852537 4 H s 37 -0.647444 8 H s - 52 -0.645785 12 H s 30 0.593990 6 C s - 45 0.547989 10 C s 47 0.531664 10 C py - 35 -0.488807 7 H s 50 -0.486126 11 H s + 33 0.330082 6 C pz 29 0.304011 6 C pz + 18 0.269813 2 C pz 14 0.263022 2 C pz + 32 0.180132 6 C py 28 0.167432 6 C py + 13 0.155744 2 C py 17 0.152710 2 C py + 39 0.128828 9 H s 20 0.127774 3 H s - Vector 20 Occ=0.000000D+00 E= 1.613980D-01 - MO Center= -5.4D-01, 5.7D-01, 1.2D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.533001D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.094666 11 H s 46 0.865281 10 C px - 52 -0.796606 12 H s 22 0.750671 4 H s - 7 0.699234 1 C px 24 -0.681395 5 H s - 6 0.592877 1 C s 15 -0.434736 2 C s - 8 -0.415082 1 C py 35 0.341298 7 H s + 33 -0.553726 6 C pz 18 0.520231 2 C pz + 14 0.319951 2 C pz 17 0.312357 2 C py + 32 -0.307075 6 C py 29 -0.295295 6 C pz + 39 0.292583 9 H s 20 0.287449 3 H s + 22 -0.236289 4 H s 50 -0.224033 11 H s - Vector 21 Occ=0.000000D+00 E= 1.644434D-01 - MO Center= -3.0D-01, -6.4D-01, 4.1D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.198872D-01 + MO Center= -2.0D-01, 4.6D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.927067 1 C py 24 0.925005 5 H s - 22 -0.915367 4 H s 35 0.887951 7 H s - 37 -0.733385 8 H s 32 0.669827 6 C py - 6 0.512504 1 C s 45 -0.397182 10 C s - 15 -0.334617 2 C s 17 0.286422 2 C py + 6 1.250559 1 C s 45 1.228262 10 C s + 52 -0.693629 12 H s 24 -0.672090 5 H s + 30 0.654510 6 C s 22 -0.647478 4 H s + 50 -0.635672 11 H s 20 -0.627320 3 H s + 39 -0.612094 9 H s 37 -0.542490 8 H s - Vector 22 Occ=0.000000D+00 E= 1.766339D-01 - MO Center= -2.8D-01, -1.3D-01, -1.7D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.582517D-01 + MO Center= -1.3D-01, 2.3D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.621208 1 C s 20 -1.155993 3 H s - 37 0.807471 8 H s 45 -0.766800 10 C s - 52 0.744956 12 H s 30 -0.719269 6 C s - 22 -0.624482 4 H s 24 -0.548862 5 H s - 31 -0.451894 6 C px 50 0.415476 11 H s + 52 -0.851553 12 H s 46 0.814391 10 C px + 24 -0.725414 5 H s 50 0.705261 11 H s + 22 0.667105 4 H s 39 0.645072 9 H s + 37 -0.576548 8 H s 20 0.561519 3 H s + 8 -0.491960 1 C py 7 0.449307 1 C px - Vector 23 Occ=0.000000D+00 E= 1.990943D-01 - MO Center= 2.5D-01, 7.1D-01, 2.1D-02, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.664298D-01 + MO Center= 4.7D-01, -5.6D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.724787 10 C s 52 -1.006861 12 H s - 30 -0.994586 6 C s 50 -0.967950 11 H s - 35 0.699190 7 H s 37 0.657869 8 H s - 15 -0.636238 2 C s 20 -0.604649 3 H s - 9 -0.558855 1 C pz 17 -0.397883 2 C py + 35 1.039482 7 H s 37 -0.861626 8 H s + 32 0.670474 6 C py 24 0.602116 5 H s + 6 0.558336 1 C s 45 -0.558686 10 C s + 8 0.543209 1 C py 22 -0.444198 4 H s + 20 -0.426449 3 H s 50 0.383405 11 H s - Vector 24 Occ=0.000000D+00 E= 2.058417D-01 - MO Center= -3.3D-01, -8.6D-01, 2.6D-02, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.834337D-01 + MO Center= -6.0D-01, 6.1D-02, -3.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.385582 6 C s 20 -1.181834 3 H s - 9 -1.088114 1 C pz 35 -0.861214 7 H s - 24 0.772754 5 H s 22 0.664609 4 H s - 37 -0.661358 8 H s 15 -0.469814 2 C s - 18 0.392051 2 C pz 39 0.388370 9 H s + 6 1.682066 1 C s 45 -1.574414 10 C s + 24 -0.894980 5 H s 20 -0.798628 3 H s + 39 0.792009 9 H s 52 0.751056 12 H s + 50 0.705273 11 H s 22 -0.693022 4 H s + 7 -0.291415 1 C px 37 0.287292 8 H s - Vector 25 Occ=0.000000D+00 E= 2.402166D-01 - MO Center= -1.7D-01, -2.3D-01, 2.0D-01, r^2= 4.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.913761D-01 + MO Center= 5.9D-01, -3.5D-01, 6.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.520496 2 C s 6 -0.970281 1 C s - 35 0.903408 7 H s 47 0.865264 10 C py - 8 -0.801133 1 C py 45 -0.798637 10 C s - 30 -0.769525 6 C s 7 -0.636789 1 C px - 31 0.619112 6 C px 22 0.547566 4 H s + 30 1.487828 6 C s 35 -0.901505 7 H s + 37 -0.899687 8 H s 45 -0.812240 10 C s + 39 0.718610 9 H s 52 0.606135 12 H s + 24 0.564018 5 H s 6 -0.550019 1 C s + 20 0.519348 3 H s 22 -0.476202 4 H s - Vector 26 Occ=0.000000D+00 E= 2.443730D-01 - MO Center= 8.6D-03, 3.2D-01, 2.0D-01, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 1.993936D-01 + MO Center= -4.0D-01, -1.6D-01, 5.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.232434 2 C s 46 1.036380 10 C px - 50 1.026462 11 H s 52 -1.008857 12 H s - 7 -0.864268 1 C px 24 0.773437 5 H s - 35 -0.693729 7 H s 37 0.695808 8 H s - 6 -0.687890 1 C s 32 -0.658903 6 C py + 30 1.060843 6 C s 20 -0.901519 3 H s + 22 0.879623 4 H s 9 -0.865701 1 C pz + 50 0.718077 11 H s 35 -0.671910 7 H s + 48 -0.595098 10 C pz 39 -0.568669 9 H s + 37 -0.533121 8 H s 45 -0.475836 10 C s - Vector 27 Occ=0.000000D+00 E= 3.443241D-01 - MO Center= 2.9D-01, 2.1D-01, 6.7D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.043798D-01 + MO Center= -7.7D-01, 5.1D-01, -5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.730114 2 C py 16 1.538099 2 C px - 47 1.485929 10 C py 32 -1.433307 6 C py - 45 -1.355687 10 C s 7 1.137876 1 C px - 15 1.111901 2 C s 37 1.007990 8 H s - 35 -0.997038 7 H s 6 0.940526 1 C s + 50 -1.083554 11 H s 39 1.048376 9 H s + 20 -0.909420 3 H s 22 0.882353 4 H s + 48 0.828847 10 C pz 9 -0.717793 1 C pz + 47 0.571925 10 C py 8 -0.413592 1 C py + 44 0.212623 10 C pz 46 -0.199487 10 C px - Vector 28 Occ=0.000000D+00 E= 3.944749D-01 - MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 2.350773D-01 + MO Center= 2.6D-01, -6.7D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.400911 6 C s 16 2.242516 2 C px - 31 2.188928 6 C px 17 -1.763058 2 C py - 15 1.516973 2 C s 32 -0.986168 6 C py - 47 -0.855461 10 C py 8 0.826174 1 C py - 46 -0.806299 10 C px 52 0.749357 12 H s + 52 -1.087217 12 H s 24 1.009719 5 H s + 46 0.878448 10 C px 37 0.772105 8 H s + 35 -0.698123 7 H s 8 0.620273 1 C py + 22 -0.585912 4 H s 50 0.530516 11 H s + 7 -0.496773 1 C px 32 -0.475649 6 C py - Vector 29 Occ=0.000000D+00 E= 6.445976D-01 - MO Center= -4.4D-01, 8.5D-02, -5.4D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.491104D-01 + MO Center= -2.5D-01, -3.1D-05, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.622378 1 C py 46 -0.537871 10 C px - 4 -0.483112 1 C py 42 0.403769 10 C px - 31 0.394092 6 C px 23 0.367756 5 H s - 27 -0.360221 6 C px 9 -0.355806 1 C pz - 39 0.325379 9 H s 49 -0.282464 11 H s + 15 2.843835 2 C s 6 -1.131717 1 C s + 45 -1.045708 10 C s 7 -0.935776 1 C px + 47 0.912380 10 C py 30 -0.692103 6 C s + 16 -0.600254 2 C px 8 -0.578370 1 C py + 48 -0.516353 10 C pz 18 -0.331422 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447521D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.796678 2 C py 7 1.296057 1 C px + 16 1.264447 2 C px 32 -1.150248 6 C py + 37 1.121885 8 H s 6 1.115078 1 C s + 45 -1.108632 10 C s 47 1.111430 10 C py + 35 -1.087199 7 H s 18 -0.797201 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.350247D-01 + MO Center= 1.0D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862631 6 C s 16 -2.579109 2 C px + 31 -2.393872 6 C px 15 -2.325244 2 C s + 17 1.199673 2 C py 18 -1.204536 2 C pz + 32 1.178069 6 C py 33 -1.092653 6 C pz + 8 -0.849191 1 C py 46 0.811252 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492457D-01 + MO Center= -3.7D-01, 7.7D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611490 10 C px 8 0.565951 1 C py + 42 0.464072 10 C px 4 -0.443502 1 C py + 9 -0.374440 1 C pz 23 0.369936 5 H s + 51 0.354697 12 H s 27 -0.310863 6 C px + 47 -0.274580 10 C py 5 0.272950 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.913808D-01 + MO Center= -1.7D-01, -3.2D-01, 8.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.983815 1 C px 3 -0.634495 1 C px + 32 -0.612354 6 C py 47 0.522152 10 C py + 46 -0.441609 10 C px 16 0.436763 2 C px + 31 -0.412660 6 C px 48 -0.383394 10 C pz + 43 -0.347084 10 C py 34 -0.312239 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.010130D-01 + MO Center= 3.1D-01, -1.9D-01, 8.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.625440 10 C py 29 -0.578523 6 C pz + 9 0.551978 1 C pz 33 0.483292 6 C pz + 14 -0.420939 2 C pz 16 -0.367937 2 C px + 43 -0.357780 10 C py 7 -0.317515 1 C px + 48 0.284027 10 C pz 13 -0.282129 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.110037D-01 + MO Center= 8.1D-02, 1.9D-01, -6.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.778479 10 C py 16 0.767551 2 C px + 15 -0.689906 2 C s 48 0.662861 10 C pz + 8 0.609005 1 C py 7 0.579396 1 C px + 43 0.517970 10 C py 18 0.461691 2 C pz + 30 -0.462395 6 C s 44 -0.445305 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677866D-01 + MO Center= -3.8D-01, 9.3D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.883694 10 C pz 9 0.873745 1 C pz + 8 0.550352 1 C py 44 0.529753 10 C pz + 5 -0.510627 1 C pz 47 -0.493143 10 C py + 19 0.339238 3 H s 38 -0.339625 9 H s + 4 -0.332542 1 C py 21 -0.307135 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119405D-01 + MO Center= 7.1D-01, -3.9D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.819628 6 C pz 29 -0.717639 6 C pz + 32 0.495688 6 C py 28 -0.438146 6 C py + 18 -0.383371 2 C pz 14 0.376575 2 C pz + 17 -0.358635 2 C py 16 0.275608 2 C px + 48 -0.264995 10 C pz 13 0.257673 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.405778D-01 + MO Center= 7.5D-02, -1.7D-01, 8.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.037989 2 C py 47 0.794735 10 C py + 7 0.653573 1 C px 13 -0.643566 2 C py + 16 0.597445 2 C px 48 -0.483751 10 C pz + 8 0.470596 1 C py 18 -0.447849 2 C pz + 34 0.415631 7 H s 23 0.386338 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.499724D-01 + MO Center= 1.2D+00, -6.4D-01, 5.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.672906 8 H s 31 0.651471 6 C px + 34 -0.553817 7 H s 7 0.541285 1 C px + 12 -0.505780 2 C px 30 0.497100 6 C s + 27 -0.465700 6 C px 46 0.342563 10 C px + 33 0.312130 6 C pz 16 0.307930 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.981497D-01 + MO Center= -8.1D-02, 5.4D-03, 5.4D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.550740 2 C px 18 1.344694 2 C pz + 30 -1.310211 6 C s 9 -0.982601 1 C pz + 46 -0.946732 10 C px 6 0.757746 1 C s + 45 0.736458 10 C s 48 -0.638743 10 C pz + 8 0.560614 1 C py 24 0.555172 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.327697D-01 + MO Center= -1.4D-01, -1.4D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.050872 1 C py 48 1.042137 10 C pz + 16 0.981850 2 C px 17 -0.964258 2 C py + 9 0.897698 1 C pz 18 -0.799569 2 C pz + 46 -0.763986 10 C px 47 0.719004 10 C py + 50 -0.675386 11 H s 22 -0.668498 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.725557D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.965601 2 C px 30 -0.778981 6 C s + 18 0.536295 2 C pz 38 0.499524 9 H s + 19 0.494528 3 H s 46 -0.493317 10 C px + 21 0.483251 4 H s 49 0.483202 11 H s + 8 0.464045 1 C py 17 -0.459842 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.940530D-01 + MO Center= 1.2D-01, -1.2D-01, 1.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.314578 10 C px 17 -1.050266 2 C py + 8 0.907751 1 C py 52 -0.782702 12 H s + 24 0.773905 5 H s 16 -0.769569 2 C px + 9 -0.749006 1 C pz 6 -0.709776 1 C s + 35 0.704377 7 H s 37 -0.700823 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042619D+00 + MO Center= -6.6D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.720572 3 H s 18 0.691590 2 C pz + 39 0.645876 9 H s 50 -0.625064 11 H s + 19 -0.583633 3 H s 38 -0.572567 9 H s + 22 -0.538428 4 H s 49 0.534253 11 H s + 21 0.527571 4 H s 33 -0.390585 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053122D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.443764 6 C py 35 1.298795 7 H s + 37 -1.256300 8 H s 31 0.894722 6 C px + 46 -0.765293 10 C px 28 -0.719885 6 C py + 22 0.599530 4 H s 33 -0.590785 6 C pz + 8 -0.575600 1 C py 24 -0.509286 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077566D+00 + MO Center= -9.2D-01, 3.0D-01, -6.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.022249 9 H s 20 1.017108 3 H s + 50 0.889140 11 H s 22 -0.872739 4 H s + 38 0.643160 9 H s 19 -0.623213 3 H s + 9 0.576262 1 C pz 48 -0.545857 10 C pz + 49 -0.520493 11 H s 21 0.513472 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087695D+00 + MO Center= -1.7D-01, -2.0D-01, 1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.825081 5 H s 51 -0.703003 12 H s + 24 -0.642784 5 H s 32 -0.605971 6 C py + 52 0.498259 12 H s 17 -0.485100 2 C py + 31 -0.473458 6 C px 46 0.450581 10 C px + 7 -0.410203 1 C px 16 -0.408887 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110734D+00 + MO Center= 3.9D-01, -9.8D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.944126 12 H s 24 0.911636 5 H s + 51 -0.803109 12 H s 23 -0.700643 5 H s + 31 0.676073 6 C px 37 -0.661618 8 H s + 35 -0.608150 7 H s 27 -0.416527 6 C px + 30 0.393662 6 C s 6 -0.372910 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146509D+00 + MO Center= -6.7D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.858379 12 H s 8 0.798714 1 C py + 47 0.787609 10 C py 24 0.752290 5 H s + 46 0.627883 10 C px 45 0.586943 10 C s + 6 -0.538388 1 C s 50 -0.522789 11 H s + 21 -0.506693 4 H s 49 0.503072 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167431D+00 + MO Center= 2.2D-01, -1.9D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739100 2 C px 30 -1.660716 6 C s + 31 1.389911 6 C px 17 -1.355025 2 C py + 18 1.307385 2 C pz 15 0.717556 2 C s + 35 -0.714786 7 H s 37 -0.711956 8 H s + 6 0.690192 1 C s 45 0.686163 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424212D+00 + MO Center= 4.8D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.293376 6 C s 26 -1.249699 6 C s + 11 -0.930734 2 C s 15 0.902569 2 C s + 16 -0.809147 2 C px 37 -0.618287 8 H s + 35 -0.596289 7 H s 41 -0.543595 10 C s + 2 -0.539016 1 C s 45 0.531546 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511002D+00 + MO Center= 6.4D-01, -4.2D-01, 3.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082663 2 C py 32 -2.210585 6 C py + 16 2.188936 2 C px 45 -1.439253 10 C s + 31 -1.411311 6 C px 18 -1.341380 2 C pz + 6 1.329349 1 C s 33 0.985254 6 C pz + 7 0.851616 1 C px 35 -0.771018 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742406D+00 + MO Center= 4.5D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716074 6 C s 6 -1.977642 1 C s + 45 -1.846266 10 C s 15 -1.778518 2 C s + 16 -1.745099 2 C px 26 -1.308097 6 C s + 41 0.963008 10 C s 2 0.929310 1 C s + 31 -0.899112 6 C px 11 0.712976 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910846D+00 + MO Center= 4.7D-02, -7.4D-02, 2.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.937810 2 C s 45 -2.750114 10 C s + 6 -2.606103 1 C s 30 -2.185856 6 C s + 11 -1.626004 2 C s 41 0.976689 10 C s + 2 0.927210 1 C s 7 -0.598215 1 C px + 31 0.571590 6 C px 52 0.496194 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034369D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.101061 1 C s 45 -3.962998 10 C s + 17 2.188290 2 C py 16 1.601763 2 C px + 2 -1.515892 1 C s 41 1.468706 10 C s + 18 -0.954082 2 C pz 32 -0.864523 6 C py + 7 0.757077 1 C px 47 0.708145 10 C py center of mass -------------- - x = 0.02168501 y = 0.00884577 z = 0.11949317 + x = 0.16243839 y = -0.23545032 z = 0.09027004 moments of inertia (a.u.) ------------------ - 196.387758266573 -11.870676812063 -1.137483266331 - -11.870676812063 216.694724403898 33.654147893896 - -1.137483266331 33.654147893896 377.021246862069 + 215.103577377625 -22.297197312573 -23.354411315966 + -22.297197312573 251.488177882660 78.649141799396 + -23.354411315966 78.649141799396 341.979854231631 Multipole analysis of the density --------------------------------- @@ -132186,19 +226474,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.332916 -0.095641 -0.095641 -0.141634 - 1 0 1 0 -0.118622 -0.093801 -0.093801 0.068981 - 1 0 0 1 -0.080798 -1.670227 -1.670227 3.259656 + 1 1 0 0 -0.157623 -2.103206 -2.103206 4.048790 + 1 0 1 0 0.059196 3.530039 3.530039 -7.000882 + 1 0 0 1 -0.112986 -1.126779 -1.126779 2.140572 - 2 2 0 0 -19.306807 -73.990719 -73.990719 128.674630 - 2 1 1 0 0.680888 -4.086513 -4.086513 8.853914 - 2 1 0 1 -0.436957 -0.290227 -0.290227 0.143497 - 2 0 2 0 -20.062554 -67.317696 -67.317696 114.572838 - 2 0 1 1 0.313825 10.386877 10.386877 -20.459930 - 2 0 0 2 -21.447042 -18.344770 -18.344770 15.242497 + 2 2 0 0 -19.093131 -71.221217 -71.221217 123.349303 + 2 1 1 0 0.263752 -6.859586 -6.859586 13.982924 + 2 1 0 1 0.156249 -7.074597 -7.074597 14.305444 + 2 0 2 0 -19.383855 -60.912142 -60.912142 102.440430 + 2 0 1 1 -0.790385 24.663503 24.663503 -50.117391 + 2 0 0 2 -20.430284 -31.874823 -31.874823 43.319361 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -132219,28 +226568,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.427198 -1.319401 0.311382 -0.001858 0.002479 -0.003881 - 2 C 0.137785 0.008906 0.321799 -0.010822 0.020034 -0.009756 - 3 H -2.986932 -1.897199 -1.606997 -0.002968 -0.002336 -0.002415 - 4 H -3.919856 -0.084038 1.038157 -0.001832 0.000342 -0.002204 - 5 H -2.293713 -3.013658 1.472523 0.002850 0.002634 -0.001970 - 6 C 2.379686 -1.292454 0.406318 0.000032 0.003816 -0.028328 - 7 H 2.438930 -3.191298 1.100541 -0.002422 0.010571 0.004986 - 8 H 4.120344 -0.207167 0.261941 -0.001180 0.005377 -0.001250 - 9 H 0.742370 0.556225 -2.133203 0.027114 -0.063404 0.006749 - 10 C 0.137923 2.674576 -0.466022 -0.006152 0.010888 0.023223 - 11 H -1.541090 3.813940 -0.020066 -0.003179 0.008857 0.017241 - 12 H 1.929139 3.662416 -0.294100 0.000418 0.000742 -0.002395 + 1 C -2.253080 -1.557853 0.364380 -0.000168 0.000283 0.000338 + 2 C 0.317060 -0.302785 0.217378 -0.000370 0.000160 0.001120 + 3 H -2.896806 -2.027218 -1.552389 0.001036 0.000745 -0.000060 + 4 H -3.661725 -0.271678 1.182309 -0.000738 0.000116 -0.000534 + 5 H -2.200120 -3.292469 1.486462 -0.000230 0.000068 -0.000153 + 6 C 2.415598 -1.315581 1.182768 -0.000185 -0.000051 0.000589 + 7 H 2.426546 -3.114920 2.169915 0.001456 -0.000768 -0.000504 + 8 H 4.229860 -0.383275 0.962352 -0.000508 0.000106 -0.000999 + 9 H -0.116935 1.755520 -3.258367 0.000249 -0.000801 0.000441 + 10 C 0.364736 2.144094 -1.276801 -0.000221 -0.000249 0.000389 + 11 H -1.030337 3.500182 -0.557805 0.000082 0.000579 -0.000827 + 12 H 2.232420 3.025728 -1.218255 -0.000403 -0.000189 0.000200 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.22991992624270 + neb: final energy -156.37286142702942 neb: running bead 7 NWChem DFT Module @@ -132250,6 +226599,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -132266,9 +226625,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -132297,7 +226656,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -132309,313 +226668,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 938.1 - Time prior to 1st pass: 938.1 + Time after variat. SCF: 147.4 + Time prior to 1st pass: 147.4 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.851D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3210675752 -2.77D+02 1.30D-04 2.98D-05 938.8 - d= 0,ls=0.0,diis 2 -156.3210738428 -6.27D-06 4.49D-05 1.69D-06 939.1 - d= 0,ls=0.0,diis 3 -156.3210737691 7.37D-08 2.42D-05 2.53D-06 939.4 - d= 0,ls=0.0,diis 4 -156.3210740944 -3.25D-07 4.73D-06 8.85D-08 939.7 - d= 0,ls=0.0,diis 5 -156.3210741051 -1.07D-08 1.41D-06 5.03D-09 940.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3210741058 -7.24D-10 2.71D-07 1.18D-10 940.3 - d= 0,ls=0.0,diis 7 -156.3210741058 -1.98D-11 1.02D-07 8.74D-12 940.6 + d= 0,ls=0.0,diis 1 -156.3730170492 -2.76D+02 2.46D-05 1.53D-06 147.5 + d= 0,ls=0.0,diis 2 -156.3730174013 -3.52D-07 6.70D-06 5.79D-08 147.5 - Total DFT energy = -156.321074105819 - One electron energy = -446.970365769484 - Coulomb energy = 194.732639112036 - Exchange-Corr. energy = -24.586744976722 - Nuclear repulsion energy = 120.503397528351 + Total DFT energy = -156.373017401305 + One electron energy = -444.577891853335 + Coulomb energy = 193.553866619764 + Exchange-Corr. energy = -24.588933828905 + Nuclear repulsion energy = 119.239941661172 - Numeric. integr. density = 32.000019484162 + Numeric. integr. density = 31.999995142216 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009332D+01 - MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013012D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985410 6 C s + 10 0.985520 2 C s 11 0.109946 2 C s + 15 -0.094788 2 C s 30 0.032955 6 C s - Vector 5 Occ=2.000000D+00 E=-8.219033D-01 - MO Center= 8.9D-02, 8.9D-02, 1.5D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011322D+01 + MO Center= -9.6D-01, -5.0D-01, 4.8D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.371999 2 C s 45 0.254253 10 C s - 6 0.191921 1 C s 10 -0.163943 2 C s - 11 0.162731 2 C s 30 0.160039 6 C s + 1 0.901813 1 C s 40 -0.399844 10 C s + 2 0.103836 1 C s 6 -0.089669 1 C s + 41 -0.047694 10 C s 45 0.045511 10 C s - Vector 6 Occ=2.000000D+00 E=-6.959823D-01 - MO Center= -7.9D-01, -2.7D-01, 7.0D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011253D+01 + MO Center= -3.3D-02, 8.1D-01, -5.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.559451 1 C s 45 -0.299765 10 C s - 1 -0.182925 1 C s 2 0.172917 1 C s + 40 0.901316 10 C s 1 0.398757 1 C s + 41 0.101897 10 C s 45 -0.082762 10 C s + 2 0.043437 1 C s 6 -0.031165 1 C s + 10 0.025975 2 C s - Vector 7 Occ=2.000000D+00 E=-6.732324D-01 - MO Center= 5.7D-01, 9.3D-02, 7.8D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010172D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.423365 6 C s 45 -0.400398 10 C s - 26 0.170592 6 C s 25 -0.164071 6 C s + 25 0.985095 6 C s 26 0.106428 6 C s + 30 -0.080897 6 C s 15 0.025151 2 C s - Vector 8 Occ=2.000000D+00 E=-5.184367D-01 - MO Center= 3.3D-01, 8.8D-02, 9.8D-02, r^2= 3.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.028683D-01 + MO Center= 1.1D-01, -1.3D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476908 2 C s 30 -0.284992 6 C s - 45 -0.248812 10 C s 6 -0.181405 1 C s - 43 -0.180994 10 C py 27 -0.169123 6 C px + 15 0.333058 2 C s 6 0.240206 1 C s + 45 0.239181 10 C s 30 0.198720 6 C s + 11 0.171646 2 C s 10 -0.161986 2 C s + 26 0.113301 6 C s 25 -0.102640 6 C s + 1 -0.099574 1 C s 40 -0.100024 10 C s - Vector 9 Occ=2.000000D+00 E=-4.655884D-01 - MO Center= -5.7D-02, 2.9D-01, -6.4D-02, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.900717D-01 + MO Center= -5.0D-01, 5.3D-02, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.180249 10 C py 49 0.154648 11 H s + 6 0.480364 1 C s 45 -0.442181 10 C s + 1 -0.157453 1 C s 2 0.148914 1 C s + 40 0.144762 10 C s 41 -0.136599 10 C s + 13 -0.104307 2 C py 23 0.095970 5 H s + 51 -0.090462 12 H s 19 0.088952 3 H s - Vector 10 Occ=2.000000D+00 E=-4.459235D-01 - MO Center= 1.5D-01, -7.1D-02, 1.6D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787049D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.207986 1 C py 42 -0.193091 10 C px - 12 -0.189437 2 C px 27 0.180880 6 C px - 30 0.158341 6 C s + 30 0.416309 6 C s 45 -0.321979 10 C s + 6 -0.259667 1 C s 26 0.172713 6 C s + 25 -0.163790 6 C s 12 0.157245 2 C px + 40 0.105138 10 C s 41 -0.100926 10 C s + 34 0.095346 7 H s 36 0.094151 8 H s - Vector 11 Occ=2.000000D+00 E=-4.321372D-01 - MO Center= -1.3D-01, -2.1D-01, 6.1D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.207055D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.210398 6 C py 44 0.168271 10 C pz - 21 0.153806 4 H s + 15 0.463880 2 C s 30 -0.282826 6 C s + 6 -0.187785 1 C s 45 -0.184929 10 C s + 27 -0.178177 6 C px 3 0.140312 1 C px + 43 -0.139773 10 C py 11 0.138805 2 C s + 10 -0.134524 2 C s 34 -0.127560 7 H s - Vector 12 Occ=2.000000D+00 E=-3.926841D-01 - MO Center= -7.8D-01, -3.3D-01, -1.1D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.514487D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.309403 1 C pz 9 0.246663 1 C pz - 19 -0.206950 3 H s 20 -0.195274 3 H s + 28 0.219676 6 C py 3 -0.174271 1 C px + 13 0.156419 2 C py 34 -0.149459 7 H s + 32 0.141759 6 C py 36 0.137762 8 H s + 27 0.132479 6 C px 12 0.125655 2 C px + 42 0.125972 10 C px 35 -0.120255 7 H s - Vector 13 Occ=2.000000D+00 E=-3.735444D-01 - MO Center= -1.5D-01, -2.6D-01, 2.4D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.437612D-01 + MO Center= 1.5D-01, -2.0D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.207226 1 C py 27 -0.193288 6 C px - 3 -0.183982 1 C px 21 0.181532 4 H s - 22 0.176892 4 H s 36 -0.166797 8 H s - 8 0.165820 1 C py 37 -0.161363 8 H s - 42 0.161395 10 C px + 4 0.198159 1 C py 27 0.190804 6 C px + 12 -0.184291 2 C px 42 -0.182991 10 C px + 23 -0.154790 5 H s 51 -0.146189 12 H s + 8 0.141975 1 C py 46 -0.134597 10 C px + 30 0.124357 6 C s 16 -0.121621 2 C px - Vector 14 Occ=2.000000D+00 E=-3.564483D-01 - MO Center= -8.5D-02, 5.8D-01, -1.8D-02, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.298879D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.250294 10 C px 12 0.242509 2 C px - 3 -0.203484 1 C px 46 -0.201969 10 C px - 52 -0.197698 12 H s 51 -0.185610 12 H s - 27 -0.161673 6 C px 7 -0.160116 1 C px + 5 0.211167 1 C pz 44 0.210406 10 C pz + 9 0.155283 1 C pz 48 0.155502 10 C pz + 38 -0.141407 9 H s 19 -0.140196 3 H s + 14 0.134424 2 C pz 21 0.134108 4 H s + 49 0.132361 11 H s 39 -0.130300 9 H s - Vector 15 Occ=2.000000D+00 E=-3.240685D-01 - MO Center= 1.4D-01, 1.5D-01, 1.3D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.840537D-01 + MO Center= -7.3D-01, 2.5D-01, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.298126 2 C py 44 0.223120 10 C pz - 17 0.218229 2 C py 43 -0.205744 10 C py - 48 0.183950 10 C pz 47 -0.155229 10 C py - 4 -0.154423 1 C py 35 0.151583 7 H s + 5 0.240676 1 C pz 44 -0.233612 10 C pz + 9 0.192590 1 C pz 48 -0.186451 10 C pz + 38 0.169558 9 H s 19 -0.166074 3 H s + 21 0.156353 4 H s 39 0.154357 9 H s + 49 -0.152409 11 H s 20 -0.150831 3 H s - Vector 16 Occ=2.000000D+00 E=-2.229955D-01 - MO Center= 6.2D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692937D-01 + MO Center= 5.2D-02, -7.7D-02, 4.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.370868 6 C pz 29 0.336178 6 C pz - 18 0.329529 2 C pz 14 0.287782 2 C pz - 48 -0.187780 10 C pz 44 -0.184116 10 C pz - 39 0.153712 9 H s + 42 0.246767 10 C px 4 0.196703 1 C py + 46 0.194221 10 C px 51 0.174753 12 H s + 23 -0.172251 5 H s 52 0.164777 12 H s + 24 -0.163028 5 H s 8 0.154973 1 C py + 28 -0.154198 6 C py 5 -0.126508 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.978848D-02 - MO Center= 4.1D-01, -3.1D-01, 1.4D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.651927D-01 + MO Center= -8.6D-02, -2.3D-02, -2.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.637996 2 C pz 33 -0.583822 6 C pz - 20 0.448982 3 H s 39 0.391371 9 H s - 14 0.368346 2 C pz 29 -0.294579 6 C pz - 6 -0.211065 1 C s 9 0.172594 1 C pz - 52 -0.159359 12 H s 32 -0.153348 6 C py + 12 0.230021 2 C px 27 -0.207274 6 C px + 3 -0.204279 1 C px 42 -0.179380 10 C px + 7 -0.157534 1 C px 46 -0.153686 10 C px + 16 0.144695 2 C px 50 0.117967 11 H s + 31 -0.114175 6 C px 22 0.113380 4 H s - Vector 18 Occ=0.000000D+00 E= 1.060847D-01 - MO Center= -3.1D-01, 5.8D-01, -3.4D-01, r^2= 4.8D+00 + Vector 15 Occ=2.000000D+00 E=-3.340642D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.186271 10 C s 6 0.965615 1 C s - 39 -0.905875 9 H s 50 -0.700969 11 H s - 22 -0.676686 4 H s 20 -0.467541 3 H s - 30 0.437889 6 C s 37 -0.428919 8 H s - 48 -0.428938 10 C pz 15 0.426471 2 C s + 13 0.227887 2 C py 43 -0.217940 10 C py + 3 -0.202731 1 C px 47 -0.170235 10 C py + 12 0.156527 2 C px 17 0.157029 2 C py + 7 -0.155521 1 C px 35 0.153401 7 H s + 37 -0.153545 8 H s 4 -0.152581 1 C py - Vector 19 Occ=0.000000D+00 E= 1.486716D-01 - MO Center= 2.5D-01, 1.1D-01, 1.1D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.416023D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.962024 5 H s 6 -0.874254 1 C s - 52 0.860070 12 H s 39 -0.766805 9 H s - 37 0.659460 8 H s 30 -0.597284 6 C s - 46 -0.547749 10 C px 48 -0.529240 10 C pz - 31 -0.451045 6 C px 35 0.443075 7 H s + 33 0.328052 6 C pz 29 0.302322 6 C pz + 18 0.268485 2 C pz 14 0.262977 2 C pz + 32 0.182539 6 C py 28 0.169343 6 C py + 13 0.155748 2 C py 17 0.153674 2 C py + 39 0.128000 9 H s 20 0.127146 3 H s - Vector 20 Occ=0.000000D+00 E= 1.651711D-01 - MO Center= 2.0D-01, 3.1D-01, 7.8D-03, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.546120D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.956167 11 H s 35 0.945567 7 H s - 46 0.769482 10 C px 52 -0.669926 12 H s - 39 -0.662102 9 H s 32 0.573598 6 C py - 48 -0.527529 10 C pz 37 -0.484698 8 H s - 7 0.481889 1 C px 22 0.364682 4 H s + 33 -0.551560 6 C pz 18 0.521422 2 C pz + 14 0.319616 2 C pz 17 0.311937 2 C py + 32 -0.310655 6 C py 29 -0.294658 6 C pz + 39 0.284781 9 H s 20 0.280828 3 H s + 22 -0.242856 4 H s 50 -0.233382 11 H s - Vector 21 Occ=0.000000D+00 E= 1.710977D-01 - MO Center= -3.3D-01, -2.6D-01, 1.4D-01, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.198740D-01 + MO Center= -2.0D-01, 3.8D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.025673 4 H s 8 -0.906329 1 C py - 37 0.896448 8 H s 24 -0.848620 5 H s - 45 0.685816 10 C s 39 -0.639164 9 H s - 47 -0.489050 10 C py 30 -0.473395 6 C s - 32 -0.449368 6 C py 20 -0.347594 3 H s + 6 1.247658 1 C s 45 1.229570 10 C s + 52 -0.694410 12 H s 24 -0.676048 5 H s + 30 0.657114 6 C s 22 -0.641786 4 H s + 50 -0.631875 11 H s 20 -0.627091 3 H s + 39 -0.614382 9 H s 37 -0.539944 8 H s - Vector 22 Occ=0.000000D+00 E= 1.790915D-01 - MO Center= -7.6D-01, -2.2D-01, -1.3D-01, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.580894D-01 + MO Center= -1.4D-01, 2.0D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.836882 1 C s 20 -1.121724 3 H s - 22 -0.923276 4 H s 45 -0.911591 10 C s - 30 -0.669681 6 C s 37 0.552491 8 H s - 52 0.539699 12 H s 50 0.508520 11 H s - 24 -0.487963 5 H s 35 0.447099 7 H s + 52 -0.840782 12 H s 46 0.812531 10 C px + 24 -0.733396 5 H s 50 0.696085 11 H s + 22 0.659871 4 H s 39 0.654397 9 H s + 20 0.582626 3 H s 37 -0.559737 8 H s + 8 -0.498533 1 C py 7 0.447265 1 C px - Vector 23 Occ=0.000000D+00 E= 1.999817D-01 - MO Center= 6.7D-01, 6.8D-01, 1.1D-01, r^2= 5.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.663204D-01 + MO Center= 5.0D-01, -5.4D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.461696 10 C s 30 -1.266493 6 C s - 52 -1.081099 12 H s 35 0.914017 7 H s - 50 -0.907597 11 H s 37 0.728022 8 H s - 48 0.590391 10 C pz 15 -0.454178 2 C s - 17 -0.451285 2 C py 39 0.373332 9 H s + 35 1.026759 7 H s 37 -0.879093 8 H s + 32 0.666644 6 C py 24 0.592220 5 H s + 6 0.554074 1 C s 45 -0.554915 10 C s + 8 0.538602 1 C py 22 -0.432218 4 H s + 20 -0.421076 3 H s 52 -0.401823 12 H s - Vector 24 Occ=0.000000D+00 E= 2.092053D-01 - MO Center= -9.4D-01, -7.2D-01, -1.3D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.833816D-01 + MO Center= -6.0D-01, 8.9D-02, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.324162 3 H s 9 1.217824 1 C pz - 24 -0.930761 5 H s 30 -0.823304 6 C s - 22 -0.649537 4 H s 39 -0.506237 9 H s - 35 0.487044 7 H s 15 0.468406 2 C s - 18 -0.404409 2 C pz 50 0.377304 11 H s + 6 1.676414 1 C s 45 -1.587691 10 C s + 24 -0.880596 5 H s 20 -0.784308 3 H s + 39 0.785431 9 H s 52 0.762882 12 H s + 22 -0.713340 4 H s 50 0.715855 11 H s + 7 -0.297663 1 C px 47 -0.290423 10 C py - Vector 25 Occ=0.000000D+00 E= 2.350109D-01 - MO Center= -3.3D-02, -2.5D-02, 2.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.924173D-01 + MO Center= 6.7D-01, -4.1D-01, 1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.990467 7 H s 50 -0.918169 11 H s - 22 0.880530 4 H s 24 -0.823675 5 H s - 46 -0.821950 10 C px 8 -0.770741 1 C py - 52 0.713645 12 H s 32 0.610786 6 C py - 37 -0.602877 8 H s 47 0.577295 10 C py + 30 1.555593 6 C s 35 -0.941433 7 H s + 37 -0.925396 8 H s 45 -0.806856 10 C s + 39 0.656308 9 H s 52 0.626118 12 H s + 6 -0.596387 1 C s 24 0.594258 5 H s + 20 0.492341 3 H s 22 -0.429579 4 H s - Vector 26 Occ=0.000000D+00 E= 2.565503D-01 - MO Center= -4.2D-01, 3.0D-02, 3.7D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.987114D-01 + MO Center= -4.4D-01, -4.1D-02, -9.9D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.780118 2 C s 6 -1.192915 1 C s - 7 -1.081505 1 C px 47 0.979378 10 C py - 45 -0.904780 10 C s 30 -0.690188 6 C s - 16 -0.677893 2 C px 52 -0.528739 12 H s - 46 0.492561 10 C px 8 -0.451012 1 C py + 30 0.978119 6 C s 20 -0.880236 3 H s + 22 0.878790 4 H s 9 -0.849175 1 C pz + 50 0.783893 11 H s 48 -0.656281 10 C pz + 39 -0.648915 9 H s 35 -0.614770 7 H s + 37 -0.502592 8 H s 45 -0.443329 10 C s - Vector 27 Occ=0.000000D+00 E= 3.382427D-01 - MO Center= 3.4D-01, 3.5D-02, 4.6D-02, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.042350D-01 + MO Center= -8.3D-01, 4.6D-01, -5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.820618 2 C py 47 1.319557 10 C py - 32 -1.302317 6 C py 45 -1.251897 10 C s - 16 1.198394 2 C px 37 1.191504 8 H s - 7 1.170103 1 C px 35 -1.033584 7 H s - 6 0.995772 1 C s 31 -0.575258 6 C px + 50 1.056191 11 H s 39 -1.032849 9 H s + 20 0.941294 3 H s 22 -0.918914 4 H s + 48 -0.818586 10 C pz 9 0.747760 1 C pz + 47 -0.545133 10 C py 8 0.433141 1 C py + 44 -0.210450 10 C pz 5 0.195954 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.047866D-01 - MO Center= 9.7D-01, -5.0D-01, 2.6D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.352067D-01 + MO Center= 2.6D-01, -9.4D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.916574 6 C s 16 2.688287 2 C px - 31 2.360620 6 C px 15 2.280599 2 C s - 17 -1.342805 2 C py 32 -1.313872 6 C py - 8 0.864048 1 C py 46 -0.744721 10 C px - 6 0.552651 1 C s 52 0.555185 12 H s + 52 -1.082889 12 H s 24 1.018614 5 H s + 46 0.880767 10 C px 37 0.770045 8 H s + 35 -0.705697 7 H s 8 0.608778 1 C py + 22 -0.561903 4 H s 50 0.520702 11 H s + 7 -0.509766 1 C px 32 -0.479437 6 C py - Vector 29 Occ=0.000000D+00 E= 6.487259D-01 - MO Center= -5.3D-01, 2.5D-01, -8.1D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.490120D-01 + MO Center= -2.5D-01, 4.0D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.613675 1 C py 47 -0.552774 10 C py - 4 -0.490019 1 C py 46 -0.451446 10 C px - 42 0.392821 10 C px 23 0.351605 5 H s - 51 0.332490 12 H s 27 -0.329863 6 C px - 15 -0.328149 2 C s 9 -0.322486 1 C pz + 15 2.843769 2 C s 6 -1.124980 1 C s + 45 -1.053471 10 C s 7 -0.926424 1 C px + 47 0.919369 10 C py 30 -0.690234 6 C s + 16 -0.600209 2 C px 8 -0.587230 1 C py + 48 -0.516725 10 C pz 18 -0.321480 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447275D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.799751 2 C py 7 1.297653 1 C px + 16 1.265219 2 C px 32 -1.149221 6 C py + 6 1.117218 1 C s 37 1.118973 8 H s + 45 -1.111646 10 C s 47 1.111725 10 C py + 35 -1.090808 7 H s 18 -0.797627 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.355737D-01 + MO Center= 1.0D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.860183 6 C s 16 -2.569621 2 C px + 31 -2.390971 6 C px 15 -2.327860 2 C s + 18 -1.216884 2 C pz 17 1.200886 2 C py + 32 1.167090 6 C py 33 -1.114116 6 C pz + 8 -0.846384 1 C py 46 0.811974 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.491077D-01 + MO Center= -3.7D-01, 8.1D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.617193 10 C px 8 0.570634 1 C py + 42 0.466940 10 C px 4 -0.446510 1 C py + 9 -0.370349 1 C pz 23 0.368427 5 H s + 51 0.356214 12 H s 27 -0.305815 6 C px + 5 0.271838 1 C pz 47 -0.270348 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.917087D-01 + MO Center= -1.4D-01, -2.8D-01, 7.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.965216 1 C px 3 -0.620388 1 C px + 32 -0.610493 6 C py 47 0.551352 10 C py + 46 -0.430544 10 C px 31 -0.415580 6 C px + 16 0.406897 2 C px 48 -0.396394 10 C pz + 43 -0.365695 10 C py 17 0.318832 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014573D-01 + MO Center= 3.2D-01, -2.3D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.576118 6 C pz 47 0.552287 10 C py + 9 0.545039 1 C pz 33 0.485654 6 C pz + 14 -0.437978 2 C pz 48 0.338958 10 C pz + 43 -0.313131 10 C py 16 -0.303006 2 C px + 7 -0.292759 1 C px 13 -0.287010 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.105552D-01 + MO Center= 4.3D-02, 1.8D-01, -8.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.806585 2 C px 47 -0.809947 10 C py + 15 -0.703509 2 C s 48 0.633184 10 C pz + 7 0.624488 1 C px 8 0.606386 1 C py + 43 0.534311 10 C py 30 -0.482636 6 C s + 3 -0.471413 1 C px 18 0.467326 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678562D-01 + MO Center= -3.8D-01, 8.6D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.883048 10 C pz 9 0.878645 1 C pz + 8 0.543934 1 C py 44 0.525866 10 C pz + 5 -0.513074 1 C pz 47 -0.500923 10 C py + 19 0.335358 3 H s 38 -0.334554 9 H s + 4 -0.325906 1 C py 21 -0.311614 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.124089D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.825377 6 C pz 29 -0.719999 6 C pz + 32 0.496166 6 C py 28 -0.436212 6 C py + 18 -0.416810 2 C pz 14 0.390643 2 C pz + 17 -0.345335 2 C py 13 0.256759 2 C py + 38 -0.252232 9 H s 19 -0.245794 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.410870D-01 + MO Center= 5.1D-02, -1.6D-01, 6.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.038335 2 C py 47 0.800303 10 C py + 7 0.664273 1 C px 13 -0.640569 2 C py + 16 0.617388 2 C px 8 0.480049 1 C py + 48 -0.477842 10 C pz 18 -0.453398 2 C pz + 34 0.395186 7 H s 23 0.389054 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.496528D-01 + MO Center= 1.2D+00, -6.5D-01, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.674871 8 H s 31 0.655578 6 C px + 34 -0.566953 7 H s 7 0.522581 1 C px + 30 0.504674 6 C s 12 -0.493809 2 C px + 27 -0.468713 6 C px 46 0.340001 10 C px + 33 0.312243 6 C pz 16 0.283360 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.992788D-01 + MO Center= -9.1D-02, 4.9D-03, -1.3D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.642362 2 C px 30 -1.376467 6 C s + 18 1.259822 2 C pz 46 -1.018447 10 C px + 9 -0.918821 1 C pz 6 0.781128 1 C s + 45 0.758234 10 C s 8 0.638233 1 C py + 24 0.575525 5 H s 48 -0.565170 10 C pz + + Vector 38 Occ=0.000000D+00 E= 9.314574D-01 + MO Center= -1.3D-01, -2.0D-02, -9.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.102490 10 C pz 8 0.988763 1 C py + 9 0.986656 1 C pz 17 -0.928981 2 C py + 18 -0.916110 2 C pz 16 0.833089 2 C px + 47 0.731407 10 C py 46 -0.661036 10 C px + 50 -0.650193 11 H s 22 -0.643768 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.724199D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.963221 2 C px 30 -0.775125 6 C s + 18 0.522088 2 C pz 38 0.498407 9 H s + 46 -0.496304 10 C px 19 0.493678 3 H s + 21 0.484988 4 H s 49 0.485725 11 H s + 8 0.460660 1 C py 17 -0.461507 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.939159D-01 + MO Center= 1.2D-01, -1.2D-01, 2.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.318557 10 C px 17 -1.050692 2 C py + 8 0.917646 1 C py 52 -0.779228 12 H s + 24 0.773549 5 H s 16 -0.762451 2 C px + 9 -0.736451 1 C pz 6 -0.708121 1 C s + 35 0.701979 7 H s 37 -0.699890 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043010D+00 + MO Center= -6.9D-01, 2.1D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711064 3 H s 18 0.688679 2 C pz + 39 0.642734 9 H s 50 -0.629646 11 H s + 19 -0.584013 3 H s 22 -0.572394 4 H s + 38 -0.570149 9 H s 21 0.541059 4 H s + 49 0.541907 11 H s 14 -0.385222 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053093D+00 + MO Center= 8.9D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.452783 6 C py 35 1.307953 7 H s + 37 -1.275960 8 H s 31 0.923885 6 C px + 46 -0.763238 10 C px 28 -0.723696 6 C py + 33 -0.606070 6 C pz 8 -0.569665 1 C py + 22 0.552261 4 H s 24 -0.509905 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077494D+00 + MO Center= -9.4D-01, 3.3D-01, -6.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.012148 9 H s 20 1.005651 3 H s + 50 0.909746 11 H s 22 -0.894510 4 H s + 38 0.632659 9 H s 19 -0.614715 3 H s + 9 0.581760 1 C pz 48 -0.558624 10 C pz + 49 -0.539274 11 H s 21 0.530866 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087152D+00 + MO Center= -1.4D-01, -1.6D-01, 9.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.812689 5 H s 51 -0.723631 12 H s + 24 -0.630126 5 H s 32 -0.593004 6 C py + 52 0.524619 12 H s 17 -0.495067 2 C py + 31 -0.453011 6 C px 46 0.445624 10 C px + 16 -0.405739 2 C px 7 -0.399719 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110428D+00 + MO Center= 3.7D-01, -1.4D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.944854 12 H s 24 0.923243 5 H s + 51 -0.793453 12 H s 23 -0.719439 5 H s + 31 0.672473 6 C px 37 -0.655655 8 H s + 35 -0.605512 7 H s 27 -0.415024 6 C px + 30 0.392313 6 C s 6 -0.358956 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145926D+00 + MO Center= -6.7D-01, 3.2D-01, -3.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.853849 12 H s 8 0.802082 1 C py + 47 0.771484 10 C py 24 0.763815 5 H s + 46 0.633631 10 C px 45 0.581367 10 C s + 6 -0.541706 1 C s 50 -0.506441 11 H s + 21 -0.501271 4 H s 49 0.497573 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167322D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739525 2 C px 30 -1.659294 6 C s + 31 1.393572 6 C px 17 -1.347276 2 C py + 18 1.322182 2 C pz 15 0.717614 2 C s + 35 -0.720738 7 H s 37 -0.718709 8 H s + 6 0.687159 1 C s 45 0.685196 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423854D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291166 6 C s 26 -1.248932 6 C s + 11 -0.931171 2 C s 15 0.903563 2 C s + 16 -0.804295 2 C px 37 -0.616183 8 H s + 35 -0.598336 7 H s 41 -0.543300 10 C s + 2 -0.539631 1 C s 45 0.527251 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512314D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086970 2 C py 32 -2.202778 6 C py + 16 2.186836 2 C px 31 -1.429622 6 C px + 45 -1.424402 10 C s 18 -1.347865 2 C pz + 6 1.336998 1 C s 33 0.982132 6 C pz + 7 0.857780 1 C px 35 -0.764506 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742197D+00 + MO Center= 4.5D-01, -2.6D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.722351 6 C s 6 -1.961677 1 C s + 45 -1.856677 10 C s 15 -1.783365 2 C s + 16 -1.726235 2 C px 26 -1.310000 6 C s + 41 0.959251 10 C s 2 0.930554 1 C s + 31 -0.912465 6 C px 18 -0.726353 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911468D+00 + MO Center= 4.5D-02, -8.1D-02, 2.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938982 2 C s 45 -2.735628 10 C s + 6 -2.624301 1 C s 30 -2.186798 6 C s + 11 -1.624807 2 C s 41 0.972197 10 C s + 2 0.935253 1 C s 7 -0.601416 1 C px + 31 0.574706 6 C px 52 0.498322 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034756D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.094694 1 C s 45 -3.986051 10 C s + 17 2.206235 2 C py 16 1.603252 2 C px + 2 -1.510296 1 C s 41 1.473240 10 C s + 18 -0.964048 2 C pz 32 -0.869369 6 C py + 7 0.758311 1 C px 47 0.713250 10 C py center of mass -------------- - x = 0.03197796 y = -0.01847774 z = 0.14557724 + x = 0.16379644 y = -0.23703605 z = 0.08667959 moments of inertia (a.u.) ------------------ - 195.194273892351 -13.798250519367 -5.973124218830 - -13.798250519367 221.787606112154 42.943199408104 - -5.973124218830 42.943199408104 368.861359358670 + 215.520438160724 -22.442595109521 -23.536241408974 + -22.442595109521 251.355754900454 78.801350630751 + -23.536241408974 78.801350630751 341.802944539475 Multipole analysis of the density --------------------------------- @@ -132624,19 +227241,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.209066 -0.117171 -0.117171 0.025276 - 1 0 1 0 0.011758 0.192753 0.192753 -0.373749 - 1 0 0 1 -0.131988 -1.970594 -1.970594 3.809200 + 1 1 0 0 -0.158843 -2.121043 -2.121043 4.083243 + 1 0 1 0 0.063709 3.551548 3.551548 -7.039388 + 1 0 0 1 -0.104815 -1.084128 -1.084128 2.063442 - 2 2 0 0 -19.105763 -73.566464 -73.566464 128.027164 - 2 1 1 0 0.340671 -4.772490 -4.772490 9.885651 - 2 1 0 1 -0.330878 -1.683460 -1.683460 3.036041 - 2 0 2 0 -19.313467 -65.305292 -65.305292 111.297117 - 2 0 1 1 0.161748 13.251869 13.251869 -26.341991 - 2 0 0 2 -21.267000 -20.127009 -20.127009 18.987018 + 2 2 0 0 -19.099524 -71.110795 -71.110795 123.122067 + 2 1 1 0 0.273749 -6.900689 -6.900689 14.075127 + 2 1 0 1 0.170709 -7.128768 -7.128768 14.428245 + 2 0 2 0 -19.394525 -60.980060 -60.980060 102.565594 + 2 0 1 1 -0.794790 24.704545 24.704545 -50.203880 + 2 0 0 2 -20.413289 -31.945976 -31.945976 43.478663 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -132657,28 +227335,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.418774 -1.326877 0.323845 -0.002056 0.002997 -0.006386 - 2 C 0.161282 -0.068401 0.455516 -0.002811 0.009131 -0.017665 - 3 H -2.961912 -1.822577 -1.633400 -0.005742 -0.002711 -0.003323 - 4 H -3.913350 -0.081600 1.041338 -0.002012 0.001637 -0.003177 - 5 H -2.345923 -3.058859 1.424948 0.005443 0.005429 -0.002277 - 6 C 2.375088 -1.270594 0.570458 0.001350 0.002036 -0.018467 - 7 H 2.496104 -3.219796 1.125859 -0.003772 0.008250 0.002780 - 8 H 4.105838 -0.194475 0.249081 0.000170 0.006160 -0.004356 - 9 H 0.436634 1.317002 -2.371607 0.019815 -0.062643 0.022056 - 10 C 0.179276 2.555132 -0.623732 -0.005910 0.014380 0.011919 - 11 H -1.484983 3.718986 -0.103753 -0.004972 0.010852 0.019611 - 12 H 1.911636 3.632005 -0.279785 0.000496 0.004482 -0.000715 + 1 C -2.249308 -1.561999 0.361129 -0.000122 0.000229 0.000260 + 2 C 0.320916 -0.308083 0.202868 -0.000308 0.000096 0.000852 + 3 H -2.919651 -2.013776 -1.550624 0.000812 0.000618 -0.000047 + 4 H -3.643875 -0.280622 1.210205 -0.000543 0.000134 -0.000431 + 5 H -2.185154 -3.306109 1.467939 -0.000162 0.000071 -0.000141 + 6 C 2.414783 -1.315084 1.184107 -0.000161 -0.000050 0.000474 + 7 H 2.414178 -3.107435 2.183780 0.001207 -0.000622 -0.000345 + 8 H 4.230975 -0.383187 0.978368 -0.000419 0.000108 -0.000770 + 9 H -0.164768 1.780300 -3.255042 0.000209 -0.000590 0.000275 + 10 C 0.364880 2.144626 -1.281134 -0.000220 -0.000233 0.000284 + 11 H -0.998943 3.508826 -0.517912 0.000086 0.000453 -0.000596 + 12 H 2.242853 3.005854 -1.255092 -0.000380 -0.000212 0.000185 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.32107410581898 + neb: final energy -156.37301740130476 neb: running bead 8 NWChem DFT Module @@ -132688,6 +227366,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -132704,9 +227392,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -132735,7 +227423,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -132747,317 +227435,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 941.2 - Time prior to 1st pass: 941.2 + Time after variat. SCF: 147.8 + Time prior to 1st pass: 147.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.928D+05 #integrals = 8.818D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3606183779 -2.76D+02 1.09D-04 2.57D-05 942.0 - d= 0,ls=0.0,diis 2 -156.3606235277 -5.15D-06 2.55D-05 8.34D-07 942.3 - d= 0,ls=0.0,diis 3 -156.3606235604 -3.27D-08 1.14D-05 8.22D-07 942.6 - d= 0,ls=0.0,diis 4 -156.3606236638 -1.03D-07 1.94D-06 5.81D-09 942.8 - d= 0,ls=0.0,diis 5 -156.3606236640 -1.99D-10 1.09D-06 4.53D-09 943.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3606236646 -5.90D-10 2.46D-07 1.55D-10 943.4 - d= 0,ls=0.0,diis 7 -156.3606236646 -2.23D-11 1.06D-07 9.13D-12 943.7 + d= 0,ls=0.0,diis 1 -156.3731356393 -2.76D+02 1.83D-05 8.18D-07 147.8 + d= 0,ls=0.0,diis 2 -156.3731358240 -1.85D-07 5.69D-06 4.06D-08 147.9 - Total DFT energy = -156.360623664585 - One electron energy = -446.074984252528 - Coulomb energy = 194.312570726567 - Exchange-Corr. energy = -24.601224273017 - Nuclear repulsion energy = 120.003014134393 + Total DFT energy = -156.373135824014 + One electron energy = -444.569516216234 + Coulomb energy = 193.549697285330 + Exchange-Corr. energy = -24.588934027536 + Nuclear repulsion energy = 119.235617134427 - Numeric. integr. density = 31.999980088857 + Numeric. integr. density = 31.999995388717 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009823D+01 - MO Center= 1.3D+00, -6.6D-01, 3.4D-01, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.013011D+01 + MO Center= 1.7D-01, -1.7D-01, 1.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985203 6 C s + 10 0.985518 2 C s 11 0.109943 2 C s + 15 -0.094799 2 C s 30 0.033006 6 C s - Vector 5 Occ=2.000000D+00 E=-8.091687D-01 - MO Center= 6.1D-02, 5.0D-02, 3.7D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011318D+01 + MO Center= -8.8D-01, -4.0D-01, -2.6D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.341398 2 C s 45 0.253261 10 C s - 6 0.221045 1 C s 30 0.184581 6 C s - 11 0.168157 2 C s 10 -0.162069 2 C s + 1 0.870774 1 C s 40 -0.463674 10 C s + 2 0.100428 1 C s 6 -0.087156 1 C s + 41 -0.054894 10 C s 45 0.051339 10 C s - Vector 6 Occ=2.000000D+00 E=-6.918240D-01 - MO Center= -7.4D-01, -1.2D-01, 1.1D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011256D+01 + MO Center= -1.1D-01, 7.0D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.536890 1 C s 45 -0.353560 10 C s - 1 -0.176003 1 C s 2 0.166603 1 C s + 40 0.870204 10 C s 1 0.462624 1 C s + 41 0.098211 10 C s 45 -0.079373 10 C s + 2 0.050802 1 C s 6 -0.037492 1 C s + 10 0.026771 2 C s - Vector 7 Occ=2.000000D+00 E=-6.768790D-01 - MO Center= 5.0D-01, 1.2D-01, 3.6D-02, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.010170D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413677 6 C s 45 -0.400068 10 C s - 26 0.169334 6 C s 25 -0.161800 6 C s + 25 0.985095 6 C s 26 0.106430 6 C s + 30 -0.080917 6 C s 15 0.025163 2 C s - Vector 8 Occ=2.000000D+00 E=-5.172938D-01 - MO Center= 3.7D-01, -1.5D-01, 1.2D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.028449D-01 + MO Center= 1.2D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476852 2 C s 30 -0.285376 6 C s - 45 -0.203032 10 C s 6 -0.185590 1 C s - 27 -0.184449 6 C px 43 -0.156379 10 C py + 15 0.332993 2 C s 6 0.239992 1 C s + 45 0.239257 10 C s 30 0.198888 6 C s + 11 0.171705 2 C s 10 -0.162009 2 C s + 26 0.113435 6 C s 25 -0.102762 6 C s + 1 -0.099568 1 C s 40 -0.099906 10 C s - Vector 9 Occ=2.000000D+00 E=-4.527441D-01 - MO Center= 2.8D-01, -8.3D-02, 1.2D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.901155D-01 + MO Center= -4.8D-01, 7.3D-02, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.239803 6 C py 3 -0.158237 1 C px - 34 -0.157261 7 H s + 6 0.475633 1 C s 45 -0.447641 10 C s + 1 -0.155896 1 C s 2 0.147420 1 C s + 40 0.146594 10 C s 41 -0.138395 10 C s + 13 -0.105977 2 C py 23 0.095298 5 H s + 51 -0.091273 12 H s 19 0.087825 3 H s - Vector 10 Occ=2.000000D+00 E=-4.443873D-01 - MO Center= 9.0D-02, -3.7D-03, 9.8D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786545D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.199170 1 C py 27 0.194187 6 C px - 12 -0.164495 2 C px 42 -0.162900 10 C px - 43 -0.154433 10 C py 51 -0.152412 12 H s - 23 -0.151184 5 H s + 30 0.416564 6 C s 45 -0.314189 10 C s + 6 -0.268582 1 C s 26 0.172805 6 C s + 25 -0.163881 6 C s 12 0.158470 2 C px + 40 0.102641 10 C s 41 -0.098594 10 C s + 34 0.095282 7 H s 36 0.094402 8 H s - Vector 11 Occ=2.000000D+00 E=-4.358638D-01 - MO Center= -3.9D-01, 3.2D-01, -1.9D-01, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.206905D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.243999 10 C pz 38 -0.177034 9 H s - 48 0.172020 10 C pz 5 0.158948 1 C pz - 39 -0.158594 9 H s + 15 0.463911 2 C s 30 -0.282861 6 C s + 6 -0.187333 1 C s 45 -0.185244 10 C s + 27 -0.177646 6 C px 3 0.140032 1 C px + 43 -0.140049 10 C py 11 0.138844 2 C s + 10 -0.134543 2 C s 34 -0.127259 7 H s - Vector 12 Occ=2.000000D+00 E=-3.878645D-01 - MO Center= -9.2D-01, -3.0D-02, -2.4D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.515436D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.312421 1 C pz 9 0.249302 1 C pz - 19 -0.210501 3 H s 20 -0.197783 3 H s - 44 -0.183821 10 C pz + 28 0.217620 6 C py 3 -0.174061 1 C px + 13 0.158101 2 C py 34 -0.147910 7 H s + 32 0.140484 6 C py 36 0.139523 8 H s + 27 0.136940 6 C px 12 0.122155 2 C px + 42 0.122696 10 C px 35 -0.119190 7 H s - Vector 13 Occ=2.000000D+00 E=-3.718028D-01 - MO Center= -3.1D-01, -3.6D-01, 2.5D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.436630D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.222060 1 C py 27 -0.199923 6 C px - 3 -0.186193 1 C px 8 0.178787 1 C py - 21 0.170966 4 H s 23 -0.171500 5 H s - 22 0.167479 4 H s 24 -0.158377 5 H s - 36 -0.154664 8 H s 37 -0.152261 8 H s + 4 0.197611 1 C py 12 -0.187157 2 C px + 27 0.187878 6 C px 42 -0.186302 10 C px + 23 -0.153757 5 H s 51 -0.147478 12 H s + 8 0.141508 1 C py 46 -0.137000 10 C px + 30 0.124686 6 C s 16 -0.123689 2 C px - Vector 14 Occ=2.000000D+00 E=-3.612736D-01 - MO Center= 6.1D-02, 7.2D-01, -8.0D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.298610D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.272755 10 C px 12 -0.240015 2 C px - 46 0.224839 10 C px 51 0.184518 12 H s - 52 0.185183 12 H s 3 0.180029 1 C px - 27 0.165916 6 C px 50 -0.159162 11 H s - 49 -0.150836 11 H s + 5 0.211830 1 C pz 44 0.211470 10 C pz + 9 0.155904 1 C pz 48 0.156202 10 C pz + 38 -0.140079 9 H s 19 -0.139053 3 H s + 14 0.134724 2 C pz 21 0.135157 4 H s + 49 0.134035 11 H s 39 -0.129118 9 H s - Vector 15 Occ=2.000000D+00 E=-3.299657D-01 - MO Center= 2.0D-01, -3.8D-02, 8.3D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.841279D-01 + MO Center= -7.3D-01, 2.5D-01, -3.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.280624 2 C py 43 -0.232416 10 C py - 17 0.194357 2 C py 47 -0.179077 10 C py - 4 -0.170926 1 C py 28 -0.168620 6 C py - 44 0.166937 10 C pz 35 0.164488 7 H s - 3 -0.151367 1 C px + 5 0.239624 1 C pz 44 -0.234870 10 C pz + 9 0.191763 1 C pz 48 -0.187658 10 C pz + 38 0.167038 9 H s 19 -0.164495 3 H s + 21 0.158391 4 H s 49 -0.155560 11 H s + 39 0.151967 9 H s 20 -0.149424 3 H s - Vector 16 Occ=2.000000D+00 E=-2.370659D-01 - MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.692554D-01 + MO Center= 5.0D-02, -9.4D-02, 3.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.367334 6 C pz 29 0.339690 6 C pz - 18 0.318568 2 C pz 14 0.299505 2 C pz + 42 0.245196 10 C px 4 0.196448 1 C py + 46 0.192954 10 C px 51 0.174345 12 H s + 23 -0.173364 5 H s 24 -0.164030 5 H s + 52 0.164516 12 H s 8 0.154910 1 C py + 28 -0.153896 6 C py 5 -0.129034 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.302858D-02 - MO Center= 4.4D-01, -2.8D-01, 1.8D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.650455D-01 + MO Center= -8.1D-02, -2.4D-02, -3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.607009 6 C pz 18 0.587193 2 C pz - 20 0.405676 3 H s 14 0.359707 2 C pz - 39 0.352875 9 H s 29 -0.315235 6 C pz - 17 0.175743 2 C py 32 -0.163710 6 C py - 6 -0.162335 1 C s 9 0.155346 1 C pz + 12 0.229263 2 C px 27 -0.205820 6 C px + 3 -0.204001 1 C px 42 -0.180371 10 C px + 7 -0.157511 1 C px 46 -0.154476 10 C px + 16 0.144255 2 C px 50 0.115590 11 H s + 31 -0.113258 6 C px 22 0.111503 4 H s - Vector 18 Occ=0.000000D+00 E= 1.172262D-01 - MO Center= -3.5D-01, 2.8D-01, -1.1D-01, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.341909D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.245011 1 C s 45 1.182913 10 C s - 22 -0.732198 4 H s 50 -0.661504 11 H s - 39 -0.641973 9 H s 52 -0.618035 12 H s - 24 -0.606342 5 H s 30 0.586889 6 C s - 20 -0.579989 3 H s 37 -0.560674 8 H s + 13 0.227779 2 C py 43 -0.219427 10 C py + 3 -0.203659 1 C px 47 -0.171462 10 C py + 12 0.157036 2 C px 17 0.157051 2 C py + 7 -0.156170 1 C px 35 0.153407 7 H s + 37 -0.153461 8 H s 4 -0.151317 1 C py - Vector 19 Occ=0.000000D+00 E= 1.588358D-01 - MO Center= 1.6D-02, 5.2D-01, -6.8D-03, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.416633D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.945051 12 H s 46 -0.814913 10 C px - 24 0.716920 5 H s 50 -0.709868 11 H s - 37 0.680766 8 H s 22 -0.647995 4 H s - 39 -0.578738 9 H s 30 -0.495029 6 C s - 7 -0.482508 1 C px 8 0.477311 1 C py + 33 0.325890 6 C pz 29 0.300521 6 C pz + 18 0.267190 2 C pz 14 0.262955 2 C pz + 32 0.185020 6 C py 28 0.171359 6 C py + 13 0.155663 2 C py 17 0.154622 2 C py + 39 0.127149 9 H s 20 0.126466 3 H s - Vector 20 Occ=0.000000D+00 E= 1.690742D-01 - MO Center= 3.5D-01, -5.9D-01, 3.0D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.557141D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.154822 7 H s 32 0.766294 6 C py - 24 0.725602 5 H s 37 -0.705275 8 H s - 8 0.632857 1 C py 50 0.512107 11 H s - 48 -0.378027 10 C pz 22 -0.374685 4 H s - 52 -0.361199 12 H s 46 0.356686 10 C px + 33 -0.549177 6 C pz 18 0.522586 2 C pz + 14 0.319259 2 C pz 32 -0.314332 6 C py + 17 0.311398 2 C py 29 -0.293861 6 C pz + 39 0.276810 9 H s 20 0.274016 3 H s + 22 -0.249133 4 H s 50 -0.242320 11 H s - Vector 21 Occ=0.000000D+00 E= 1.790836D-01 - MO Center= 2.5D-02, -1.7D-01, -1.9D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.198819D-01 + MO Center= -1.9D-01, 2.9D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.049946 6 C s 37 -0.890974 8 H s - 20 0.795811 3 H s 39 0.752462 9 H s - 24 0.677615 5 H s 6 -0.636837 1 C s - 50 -0.587200 11 H s 8 0.580337 1 C py - 22 -0.535873 4 H s 35 -0.507892 7 H s + 6 1.244578 1 C s 45 1.231301 10 C s + 52 -0.694986 12 H s 24 -0.681149 5 H s + 30 0.659193 6 C s 22 -0.635534 4 H s + 20 -0.626256 3 H s 50 -0.628288 11 H s + 39 -0.616574 9 H s 37 -0.536534 8 H s - Vector 22 Occ=0.000000D+00 E= 1.836337D-01 - MO Center= -7.9D-01, 3.0D-01, -3.2D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.580050D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.750896 1 C s 45 -1.572967 10 C s - 39 1.017207 9 H s 22 -0.913093 4 H s - 20 -0.776730 3 H s 24 -0.670535 5 H s - 52 0.664596 12 H s 50 0.532392 11 H s - 48 0.375627 10 C pz 7 -0.287968 1 C px + 52 0.826891 12 H s 46 -0.807688 10 C px + 24 0.745108 5 H s 50 -0.685322 11 H s + 39 -0.661018 9 H s 22 -0.656759 4 H s + 20 -0.604987 3 H s 37 0.535209 8 H s + 8 0.508792 1 C py 7 -0.446076 1 C px - Vector 23 Occ=0.000000D+00 E= 2.034624D-01 - MO Center= 1.6D-01, -2.5D-02, 1.3D-01, r^2= 6.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.662054D-01 + MO Center= 5.3D-01, -5.1D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.382943 6 C s 35 -0.917039 7 H s - 45 -0.883677 10 C s 37 -0.696156 8 H s - 52 0.696384 12 H s 9 -0.686468 1 C pz - 20 -0.685234 3 H s 50 0.683508 11 H s - 22 0.628214 4 H s 48 -0.581752 10 C pz + 35 1.009863 7 H s 37 -0.900470 8 H s + 32 0.660815 6 C py 24 0.576182 5 H s + 6 0.549226 1 C s 45 -0.549597 10 C s + 8 0.530033 1 C py 52 -0.430283 12 H s + 22 -0.415703 4 H s 20 -0.411929 3 H s - Vector 24 Occ=0.000000D+00 E= 2.086245D-01 - MO Center= -8.7D-01, 2.9D-01, -3.8D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.832876D-01 + MO Center= -5.9D-01, 1.2D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.125780 3 H s 9 0.977771 1 C pz - 39 -0.938735 9 H s 50 0.898443 11 H s - 48 -0.780824 10 C pz 22 -0.663244 4 H s - 24 -0.590084 5 H s 45 -0.477694 10 C s - 52 0.478416 12 H s 47 -0.395746 10 C py + 6 1.668156 1 C s 45 -1.602838 10 C s + 24 -0.862271 5 H s 39 0.778363 9 H s + 52 0.776506 12 H s 20 -0.772158 3 H s + 22 -0.731846 4 H s 50 0.727575 11 H s + 7 -0.303411 1 C px 47 -0.298193 10 C py - Vector 25 Occ=0.000000D+00 E= 2.329199D-01 - MO Center= 1.7D-02, 4.5D-02, 2.5D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.933762D-01 + MO Center= 8.1D-01, -4.9D-01, 2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.939817 5 H s 52 -0.910976 12 H s - 35 -0.861885 7 H s 46 0.850932 10 C px - 22 -0.811834 4 H s 8 0.795400 1 C py - 50 0.798343 11 H s 37 0.637807 8 H s - 15 -0.614898 2 C s 45 0.568986 10 C s + 30 1.651575 6 C s 35 -0.994850 7 H s + 37 -0.972071 8 H s 45 -0.813330 10 C s + 6 -0.659611 1 C s 52 0.656520 12 H s + 24 0.634604 5 H s 39 0.560585 9 H s + 20 0.432945 3 H s 8 0.378363 1 C py - Vector 26 Occ=0.000000D+00 E= 2.573492D-01 - MO Center= -3.4D-01, 8.6D-02, -4.9D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.981041D-01 + MO Center= -5.5D-01, 8.7D-02, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.817459 2 C s 6 -1.127942 1 C s - 7 -1.049410 1 C px 45 -1.027658 10 C s - 47 1.010033 10 C py 30 -0.741862 6 C s - 16 -0.634611 2 C px 8 -0.460346 1 C py - 52 -0.462272 12 H s 46 0.449907 10 C px + 22 -0.900569 4 H s 20 0.883854 3 H s + 9 0.848233 1 C pz 50 -0.845668 11 H s + 30 -0.820860 6 C s 39 0.739100 9 H s + 48 0.719950 10 C pz 35 0.512224 7 H s + 47 0.432591 10 C py 37 0.430166 8 H s - Vector 27 Occ=0.000000D+00 E= 3.437251D-01 - MO Center= 2.7D-01, 2.0D-02, 4.5D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.040821D-01 + MO Center= -8.7D-01, 4.2D-01, -5.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.858695 2 C py 32 -1.296747 6 C py - 47 1.265423 10 C py 7 1.233574 1 C px - 16 1.235417 2 C px 37 1.181454 8 H s - 45 -1.176180 10 C s 6 1.037761 1 C s - 35 -1.042336 7 H s 31 -0.600897 6 C px + 50 1.034081 11 H s 39 -1.019622 9 H s + 20 0.963048 3 H s 22 -0.945733 4 H s + 48 -0.811484 10 C pz 9 0.768763 1 C pz + 47 -0.521499 10 C py 8 0.448001 1 C py + 44 -0.209103 10 C pz 5 0.200748 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.178820D-01 - MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353142D-01 + MO Center= 2.6D-01, -1.2D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.941382 6 C s 16 2.734389 2 C px - 31 2.441628 6 C px 15 2.296840 2 C s - 17 -1.361059 2 C py 32 -1.338048 6 C py - 8 0.907592 1 C py 46 -0.765918 10 C px - 52 0.577476 12 H s 6 0.559039 1 C s + 52 -1.075684 12 H s 24 1.028406 5 H s + 46 0.880890 10 C px 37 0.765478 8 H s + 35 -0.716819 7 H s 8 0.598422 1 C py + 22 -0.539023 4 H s 7 -0.523186 1 C px + 50 0.510247 11 H s 32 -0.483182 6 C py - Vector 29 Occ=0.000000D+00 E= 6.522644D-01 - MO Center= -4.6D-01, 1.6D-01, -3.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.489118D-01 + MO Center= -2.4D-01, 8.9D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.580976 1 C py 46 -0.485360 10 C px - 4 -0.466561 1 C py 47 -0.418327 10 C py - 42 0.398492 10 C px 27 -0.377090 6 C px - 23 0.370279 5 H s 51 0.334719 12 H s - 21 -0.291198 4 H s 31 0.289813 6 C px + 15 2.843106 2 C s 6 -1.114493 1 C s + 45 -1.061722 10 C s 47 0.926511 10 C py + 7 -0.916101 1 C px 30 -0.691097 6 C s + 8 -0.595480 1 C py 16 -0.598028 2 C px + 48 -0.516662 10 C pz 18 -0.311449 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447334D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.803422 2 C py 7 1.299437 1 C px + 16 1.265925 2 C px 32 -1.147605 6 C py + 6 1.119252 1 C s 37 1.115483 8 H s + 45 -1.115317 10 C s 47 1.111959 10 C py + 35 -1.094927 7 H s 18 -0.798246 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.359919D-01 + MO Center= 1.0D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857463 6 C s 16 -2.558125 2 C px + 31 -2.386535 6 C px 15 -2.330924 2 C s + 18 -1.229732 2 C pz 17 1.202591 2 C py + 32 1.155993 6 C py 33 -1.135838 6 C pz + 8 -0.842697 1 C py 46 0.812157 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489313D-01 + MO Center= -3.7D-01, 8.5D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.623004 10 C px 8 0.575431 1 C py + 42 0.469440 10 C px 4 -0.449907 1 C py + 9 -0.366000 1 C pz 23 0.366568 5 H s + 51 0.357772 12 H s 27 -0.300142 6 C px + 5 0.270640 1 C pz 47 -0.266612 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.920331D-01 + MO Center= -1.0D-01, -2.3D-01, 5.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.943632 1 C px 32 -0.608896 6 C py + 3 -0.603344 1 C px 47 0.582908 10 C py + 31 -0.419328 6 C px 46 -0.417403 10 C px + 48 -0.413255 10 C pz 43 -0.386218 10 C py + 16 0.372602 2 C px 17 0.338168 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017729D-01 + MO Center= 3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.567828 6 C pz 9 0.534356 1 C pz + 33 0.486518 6 C pz 47 0.468111 10 C py + 14 -0.454399 2 C pz 48 0.398268 10 C pz + 13 -0.289474 2 C py 5 -0.267415 1 C pz + 32 0.262131 6 C py 43 -0.261301 10 C py + + Vector 32 Occ=0.000000D+00 E= 7.102556D-01 + MO Center= -4.6D-03, 1.4D-01, -8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.844774 2 C px 47 -0.837458 10 C py + 15 -0.714934 2 C s 7 0.676646 1 C px + 8 0.598822 1 C py 48 0.590603 10 C pz + 43 0.547779 10 C py 3 -0.505948 1 C px + 30 -0.501105 6 C s 18 0.468616 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679530D-01 + MO Center= -3.7D-01, 8.2D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.881938 1 C pz 48 -0.883331 10 C pz + 8 0.537281 1 C py 44 0.522509 10 C pz + 5 -0.514793 1 C pz 47 -0.508472 10 C py + 19 0.330961 3 H s 38 -0.329855 9 H s + 4 -0.319013 1 C py 21 -0.315635 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127476D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.829886 6 C pz 29 -0.722271 6 C pz + 32 0.496246 6 C py 18 -0.447432 2 C pz + 28 -0.434266 6 C py 14 0.402518 2 C pz + 17 -0.330421 2 C py 13 0.254844 2 C py + 38 -0.250347 9 H s 19 -0.244385 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.416245D-01 + MO Center= 1.7D-02, -1.3D-01, 3.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.040066 2 C py 47 0.805308 10 C py + 7 0.683228 1 C px 16 0.645859 2 C px + 13 -0.635845 2 C py 8 0.491275 1 C py + 48 -0.471103 10 C pz 18 -0.457515 2 C pz + 23 0.392749 5 H s 51 -0.375799 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.492883D-01 + MO Center= 1.2D+00, -6.7D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675353 8 H s 31 0.660166 6 C px + 34 -0.586802 7 H s 30 0.513975 6 C s + 7 0.489675 1 C px 12 -0.474617 2 C px + 27 -0.471820 6 C px 46 0.333967 10 C px + 33 0.315402 6 C pz 32 -0.268622 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.001516D-01 + MO Center= -9.9D-02, -2.3D-03, -3.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.719070 2 C px 30 -1.427820 6 C s + 18 1.156737 2 C pz 46 -1.083651 10 C px + 9 -0.837701 1 C pz 6 0.796638 1 C s + 45 0.777015 10 C s 8 0.714786 1 C py + 17 -0.652247 2 C py 24 0.591858 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305535D-01 + MO Center= -1.3D-01, -2.3D-02, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.159159 10 C pz 9 1.078286 1 C pz + 18 -1.033577 2 C pz 8 0.914867 1 C py + 17 -0.878270 2 C py 47 0.739878 10 C py + 16 0.661773 2 C px 50 -0.620701 11 H s + 22 -0.615674 4 H s 46 -0.543067 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.722617D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.963158 2 C px 30 -0.772596 6 C s + 18 0.508753 2 C pz 46 -0.500651 10 C px + 38 0.496441 9 H s 19 0.492738 3 H s + 21 0.486778 4 H s 49 0.487743 11 H s + 17 -0.462846 2 C py 8 0.457654 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938711D-01 + MO Center= 1.1D-01, -1.3D-01, 3.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.322329 10 C px 17 -1.052104 2 C py + 8 0.926238 1 C py 24 0.773271 5 H s + 52 -0.776841 12 H s 16 -0.754756 2 C px + 9 -0.724021 1 C pz 6 -0.706813 1 C s + 35 0.699426 7 H s 37 -0.698514 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043377D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697170 3 H s 18 0.684053 2 C pz + 39 0.640030 9 H s 50 -0.635562 11 H s + 22 -0.600740 4 H s 19 -0.581478 3 H s + 38 -0.567566 9 H s 21 0.551829 4 H s + 49 0.549475 11 H s 14 -0.384545 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053094D+00 + MO Center= 9.2D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.456496 6 C py 35 1.313499 7 H s + 37 -1.291954 8 H s 31 0.951731 6 C px + 46 -0.761796 10 C px 28 -0.725117 6 C py + 33 -0.617739 6 C pz 8 -0.561387 1 C py + 24 -0.507330 5 H s 22 0.504115 4 H s + + Vector 43 Occ=0.000000D+00 E= 1.077369D+00 + MO Center= -9.7D-01, 3.6D-01, -5.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.998940 9 H s 20 0.992337 3 H s + 50 0.928857 11 H s 22 -0.915920 4 H s + 38 0.620132 9 H s 19 -0.605147 3 H s + 9 0.586280 1 C pz 48 -0.569796 10 C pz + 49 -0.556310 11 H s 21 0.548369 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086630D+00 + MO Center= -1.2D-01, -1.3D-01, 5.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.798888 5 H s 51 -0.740240 12 H s + 24 -0.614735 5 H s 32 -0.582114 6 C py + 52 0.545208 12 H s 17 -0.505219 2 C py + 46 0.442411 10 C px 31 -0.433554 6 C px + 16 -0.397992 2 C px 7 -0.388536 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110232D+00 + MO Center= 3.4D-01, -1.7D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.944116 12 H s 24 0.932981 5 H s + 51 -0.783728 12 H s 23 -0.736429 5 H s + 31 0.665321 6 C px 37 -0.646913 8 H s + 35 -0.606847 7 H s 27 -0.412341 6 C px + 30 0.394518 6 C s 6 -0.344727 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145193D+00 + MO Center= -6.7D-01, 3.0D-01, -3.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.847218 12 H s 8 0.804142 1 C py + 24 0.778358 5 H s 47 0.756238 10 C py + 46 0.633632 10 C px 45 0.572281 10 C s + 6 -0.543177 1 C s 21 -0.494727 4 H s + 49 0.492090 11 H s 50 -0.491253 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167247D+00 + MO Center= 2.5D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738730 2 C px 30 -1.657316 6 C s + 31 1.395695 6 C px 17 -1.337007 2 C py + 18 1.336185 2 C pz 35 -0.725902 7 H s + 37 -0.724384 8 H s 15 0.718056 2 C s + 6 0.682188 1 C s 45 0.682092 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423554D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288072 6 C s 26 -1.248582 6 C s + 11 -0.931187 2 C s 15 0.904088 2 C s + 16 -0.796681 2 C px 37 -0.614060 8 H s + 35 -0.601048 7 H s 2 -0.540343 1 C s + 41 -0.542947 10 C s 45 0.523499 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513639D+00 + MO Center= 6.5D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.092745 2 C py 16 2.183208 2 C px + 32 -2.193414 6 C py 31 -1.452116 6 C px + 45 -1.410585 10 C s 18 -1.355054 2 C pz + 6 1.347424 1 C s 33 0.976942 6 C pz + 7 0.862604 1 C px 35 -0.756401 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742349D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.730119 6 C s 6 -1.942664 1 C s + 45 -1.866323 10 C s 15 -1.792736 2 C s + 16 -1.703953 2 C px 26 -1.311952 6 C s + 41 0.953923 10 C s 2 0.932387 1 C s + 31 -0.929526 6 C px 18 -0.752434 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911994D+00 + MO Center= 4.2D-02, -8.8D-02, 1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.937902 2 C s 45 -2.722628 10 C s + 6 -2.644031 1 C s 30 -2.183155 6 C s + 11 -1.623306 2 C s 41 0.968707 10 C s + 2 0.943308 1 C s 7 -0.604875 1 C px + 31 0.576333 6 C px 52 0.499241 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034410D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.085715 1 C s 45 -4.008391 10 C s + 17 2.223452 2 C py 16 1.599887 2 C px + 2 -1.504338 1 C s 41 1.478015 10 C s + 18 -0.974207 2 C pz 32 -0.870420 6 C py + 7 0.758225 1 C px 47 0.718583 10 C py center of mass -------------- - x = 0.02062855 y = -0.00188113 z = 0.11524034 + x = 0.16535826 y = -0.23897589 z = 0.08318695 moments of inertia (a.u.) ------------------ - 200.379587277625 -13.675477202501 -8.822251884522 - -13.675477202501 224.752807854406 49.207848374394 - -8.822251884522 49.207848374394 369.333259870591 + 216.017562275885 -22.662950409020 -23.706376615103 + -22.662950409020 251.172557776165 78.970043965915 + -23.706376615103 78.970043965915 341.611319515602 Multipole analysis of the density --------------------------------- @@ -133066,19 +228008,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.174614 0.146178 0.146178 -0.466969 - 1 0 1 0 0.037784 -0.179208 -0.179208 0.396201 - 1 0 0 1 -0.169762 -1.461726 -1.461726 2.753689 + 1 1 0 0 -0.160035 -2.142101 -2.142101 4.124166 + 1 0 1 0 0.068258 3.579930 3.579930 -7.091601 + 1 0 0 1 -0.096662 -1.043607 -1.043607 1.990552 - 2 2 0 0 -19.036434 -73.247246 -73.247246 127.458057 - 2 1 1 0 0.247403 -4.711335 -4.711335 9.670073 - 2 1 0 1 -0.203050 -2.490805 -2.490805 4.778560 - 2 0 2 0 -19.175743 -66.028023 -66.028023 112.880303 - 2 0 1 1 -0.225194 15.224539 15.224539 -30.674273 - 2 0 0 2 -20.913128 -21.227999 -21.227999 21.542871 + 2 2 0 0 -19.105858 -70.978648 -70.978648 122.851439 + 2 1 1 0 0.286341 -6.963399 -6.963399 14.213139 + 2 1 0 1 0.184508 -7.179760 -7.179760 14.544028 + 2 0 2 0 -19.405579 -61.069018 -61.069018 102.732456 + 2 0 1 1 -0.798727 24.752043 24.752043 -50.302814 + 2 0 0 2 -20.396019 -32.024617 -32.024617 43.653215 - Parallel integral file used 21 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -133099,28 +228102,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.412352 -1.335584 0.320003 -0.001573 0.001709 -0.003005 - 2 C 0.161818 -0.066229 0.375983 -0.000793 0.002327 0.000122 - 3 H -3.019198 -1.671734 -1.649544 -0.003580 -0.001149 -0.002416 - 4 H -3.874263 -0.138571 1.176031 -0.001903 0.001281 -0.002714 - 5 H -2.337969 -3.153249 1.284440 0.002647 0.002918 -0.001734 - 6 C 2.371657 -1.239888 0.638983 0.000264 0.001970 -0.005752 - 7 H 2.513057 -3.214747 1.141735 -0.001912 0.002925 -0.000310 - 8 H 4.103729 -0.187183 0.269436 -0.000356 0.004700 -0.005102 - 9 H 0.017980 1.959275 -2.689909 0.007276 -0.024056 0.011969 - 10 C 0.152201 2.556910 -0.715885 -0.000464 0.002356 0.003037 - 11 H -1.432757 3.722146 -0.061545 0.000077 0.002518 0.006266 - 12 H 1.922504 3.589005 -0.431457 0.000317 0.002502 -0.000360 + 1 C -2.245031 -1.567282 0.357837 -0.000067 0.000172 0.000169 + 2 C 0.324852 -0.313200 0.188239 -0.000235 0.000052 0.000570 + 3 H -2.942551 -2.002527 -1.547937 0.000556 0.000454 -0.000026 + 4 H -3.625788 -0.292364 1.238611 -0.000347 0.000112 -0.000315 + 5 H -2.168475 -3.320666 1.449288 -0.000105 0.000075 -0.000124 + 6 C 2.413422 -1.314739 1.185861 -0.000128 -0.000038 0.000315 + 7 H 2.398745 -3.099710 2.198119 0.000887 -0.000417 -0.000208 + 8 H 4.232129 -0.384413 0.996121 -0.000315 0.000086 -0.000530 + 9 H -0.208373 1.804153 -3.250974 0.000170 -0.000416 0.000169 + 10 C 0.365807 2.145252 -1.285519 -0.000183 -0.000196 0.000199 + 11 H -0.968298 3.515603 -0.481049 0.000085 0.000303 -0.000369 + 12 H 2.252469 2.988135 -1.290134 -0.000317 -0.000188 0.000149 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.36062366458489 + neb: final energy -156.37313582401350 neb: running bead 9 NWChem DFT Module @@ -133130,6 +228133,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -133146,9 +228159,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -133177,7 +228190,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -133189,315 +228202,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 944.4 - Time prior to 1st pass: 944.4 + Time after variat. SCF: 148.1 + Time prior to 1st pass: 148.1 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.915D+05 #integrals = 8.795D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3709481557 -2.76D+02 6.64D-05 1.15D-05 945.0 - d= 0,ls=0.0,diis 2 -156.3709510095 -2.85D-06 1.21D-05 1.39D-07 945.3 - d= 0,ls=0.0,diis 3 -156.3709510332 -2.36D-08 4.79D-06 9.18D-08 945.6 - d= 0,ls=0.0,diis 4 -156.3709510450 -1.19D-08 1.07D-06 1.50D-09 945.9 - d= 0,ls=0.0,diis 5 -156.3709510451 -3.33D-11 4.95D-07 1.42D-09 946.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3709510453 -1.90D-10 6.80D-08 9.21D-12 946.4 - d= 0,ls=0.0,diis 7 -156.3709510453 -3.41D-13 4.44D-08 1.56D-12 946.7 + d= 0,ls=0.0,diis 1 -156.3732146125 -2.76D+02 1.70D-05 3.40D-07 148.2 + d= 0,ls=0.0,diis 2 -156.3732146007 1.18D-08 1.21D-05 5.33D-07 148.2 + d= 0,ls=0.0,diis 3 -156.3732146675 -6.67D-08 2.76D-06 3.31D-08 148.3 - Total DFT energy = -156.370951045263 - One electron energy = -445.077161814373 - Coulomb energy = 193.807834572222 - Exchange-Corr. energy = -24.593599440480 - Nuclear repulsion energy = 119.491975637368 + Total DFT energy = -156.373214667470 + One electron energy = -444.544059044023 + Coulomb energy = 193.537343680230 + Exchange-Corr. energy = -24.588753328769 + Nuclear repulsion energy = 119.222254025092 - Numeric. integr. density = 31.999982070594 + Numeric. integr. density = 31.999995561840 - Total iterative time = 2.3s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010076D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.013010D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985110 6 C s + 10 0.985518 2 C s 11 0.109940 2 C s + 15 -0.094800 2 C s 30 0.033064 6 C s - Vector 5 Occ=2.000000D+00 E=-8.045497D-01 - MO Center= 4.7D-02, 1.8D-02, 2.3D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011313D+01 + MO Center= -7.2D-01, -1.6D-01, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333718 2 C s 45 0.244427 10 C s - 6 0.233818 1 C s 30 0.196038 6 C s - 11 0.171001 2 C s 10 -0.162046 2 C s + 1 0.802012 1 C s 40 -0.574582 10 C s + 2 0.092813 1 C s 6 -0.081358 1 C s + 41 -0.067371 10 C s 45 0.061335 10 C s - Vector 6 Occ=2.000000D+00 E=-6.903850D-01 - MO Center= -6.7D-01, 5.5D-02, -6.6D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011259D+01 + MO Center= -2.7D-01, 4.7D-01, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.509196 1 C s 45 -0.403650 10 C s - 1 -0.166986 1 C s 2 0.158071 1 C s + 40 0.801315 10 C s 1 0.573618 1 C s + 41 0.090112 10 C s 45 -0.072013 10 C s + 2 0.063633 1 C s 6 -0.048630 1 C s + 10 0.027710 2 C s - Vector 7 Occ=2.000000D+00 E=-6.785270D-01 - MO Center= 4.3D-01, 4.0D-02, 3.8D-02, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.010170D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413910 6 C s 45 -0.363916 10 C s - 6 -0.206975 1 C s 26 0.171191 6 C s - 25 -0.162690 6 C s 12 0.156545 2 C px + 25 0.985094 6 C s 26 0.106431 6 C s + 30 -0.080919 6 C s 15 0.025166 2 C s - Vector 8 Occ=2.000000D+00 E=-5.191350D-01 - MO Center= 3.9D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.027600D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468501 2 C s 30 -0.283934 6 C s - 45 -0.190765 10 C s 6 -0.185810 1 C s - 27 -0.184654 6 C px 43 -0.153811 10 C py + 15 0.333045 2 C s 6 0.239720 1 C s + 45 0.239298 10 C s 30 0.199091 6 C s + 11 0.171747 2 C s 10 -0.162027 2 C s + 26 0.113662 6 C s 25 -0.102964 6 C s + 1 -0.099548 1 C s 40 -0.099722 10 C s - Vector 9 Occ=2.000000D+00 E=-4.519863D-01 - MO Center= 4.0D-01, -1.9D-01, 1.4D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.901645D-01 + MO Center= -4.6D-01, 9.8D-02, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.251152 6 C py 3 -0.173359 1 C px - 34 -0.161910 7 H s 32 0.160266 6 C py + 6 0.469250 1 C s 45 -0.454373 10 C s + 1 -0.153819 1 C s 40 0.148875 10 C s + 2 0.145437 1 C s 41 -0.140642 10 C s + 13 -0.107958 2 C py 23 0.094382 5 H s + 51 -0.092256 12 H s 19 0.086362 3 H s - Vector 10 Occ=2.000000D+00 E=-4.435611D-01 - MO Center= 7.2D-02, -6.9D-02, 8.1D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.785434D-01 + MO Center= 4.1D-01, -2.4D-01, 1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.216926 1 C py 27 0.207036 6 C px - 12 -0.173734 2 C px 42 -0.166748 10 C px - 8 0.156407 1 C py 23 -0.155599 5 H s + 30 0.416763 6 C s 45 -0.304223 10 C s + 6 -0.279990 1 C s 26 0.172799 6 C s + 25 -0.163890 6 C s 12 0.159869 2 C px + 40 0.099442 10 C s 34 0.095139 7 H s + 41 -0.095600 10 C s 36 0.094674 8 H s - Vector 11 Occ=2.000000D+00 E=-4.318421D-01 - MO Center= -6.1D-01, 4.2D-01, -2.5D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.206837D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.244120 10 C pz 5 0.215966 1 C pz - 48 0.178658 10 C pz 38 -0.159705 9 H s - 9 0.158140 1 C pz + 15 0.463976 2 C s 30 -0.283079 6 C s + 6 -0.186664 1 C s 45 -0.185496 10 C s + 27 -0.176984 6 C px 3 0.139589 1 C px + 43 -0.140265 10 C py 11 0.138882 2 C s + 10 -0.134571 2 C s 34 -0.126920 7 H s - Vector 12 Occ=2.000000D+00 E=-3.848555D-01 - MO Center= -8.8D-01, 2.9D-01, -2.9D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.516537D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285679 1 C pz 44 -0.238327 10 C pz - 9 0.228539 1 C pz 48 -0.190065 10 C pz - 19 -0.185244 3 H s 20 -0.170841 3 H s - 38 0.165678 9 H s + 28 0.215029 6 C py 3 -0.173733 1 C px + 13 0.160084 2 C py 34 -0.145961 7 H s + 27 0.142378 6 C px 36 0.141636 8 H s + 32 0.138897 6 C py 42 0.118548 10 C px + 12 0.117851 2 C px 35 -0.117842 7 H s - Vector 13 Occ=2.000000D+00 E=-3.701993D-01 - MO Center= -2.8D-01, -3.2D-01, 1.7D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.434876D-01 + MO Center= 1.7D-01, -1.8D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231055 1 C py 23 -0.190812 5 H s - 8 0.185613 1 C py 24 -0.179618 5 H s - 42 0.178610 10 C px 27 -0.169298 6 C px - 3 -0.155301 1 C px + 4 0.196634 1 C py 12 -0.190462 2 C px + 42 -0.190296 10 C px 27 0.184201 6 C px + 23 -0.152360 5 H s 51 -0.148993 12 H s + 8 0.140763 1 C py 46 -0.139899 10 C px + 16 -0.125950 2 C px 30 0.124669 6 C s - Vector 14 Occ=2.000000D+00 E=-3.640019D-01 - MO Center= 7.1D-02, 5.6D-01, -9.7D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.297477D-01 + MO Center= -5.7D-01, 1.9D-01, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.256799 10 C px 12 0.242225 2 C px - 46 -0.214276 10 C px 3 -0.185602 1 C px - 27 -0.184865 6 C px 51 -0.160956 12 H s - 52 -0.156266 12 H s 16 0.151784 2 C px + 5 0.212544 1 C pz 44 0.212234 10 C pz + 9 0.156580 1 C pz 48 0.156701 10 C pz + 38 -0.138683 9 H s 19 -0.137960 3 H s + 21 0.136306 4 H s 14 0.134970 2 C pz + 49 0.135525 11 H s 4 0.127423 1 C py - Vector 15 Occ=2.000000D+00 E=-3.334385D-01 - MO Center= 2.1D-01, -9.4D-02, 7.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.842025D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.259528 2 C py 43 -0.240772 10 C py - 47 -0.186516 10 C py 3 -0.181843 1 C px - 17 0.178156 2 C py 4 -0.167072 1 C py - 28 -0.163845 6 C py 35 0.158688 7 H s + 5 0.238255 1 C pz 44 -0.236049 10 C pz + 9 0.190697 1 C pz 48 -0.188760 10 C pz + 38 0.164567 9 H s 19 -0.162707 3 H s + 21 0.160350 4 H s 49 -0.158451 11 H s + 39 0.149683 9 H s 20 -0.147812 3 H s - Vector 16 Occ=2.000000D+00 E=-2.407748D-01 - MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692034D-01 + MO Center= 5.2D-02, -1.0D-01, 3.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.365252 6 C pz 29 0.337170 6 C pz - 18 0.304011 2 C pz 14 0.295003 2 C pz + 42 0.244729 10 C px 4 0.195731 1 C py + 46 0.192629 10 C px 23 -0.173809 5 H s + 51 0.174431 12 H s 24 -0.164417 5 H s + 52 0.164767 12 H s 8 0.154370 1 C py + 28 -0.154311 6 C py 5 -0.131079 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.526861D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.648638D-01 + MO Center= -8.3D-02, -3.4D-02, -4.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.612224 6 C pz 18 0.581520 2 C pz - 14 0.357179 2 C pz 20 0.335900 3 H s - 29 -0.324667 6 C pz 39 0.313374 9 H s - 22 -0.201087 4 H s 17 0.195637 2 C py - 32 -0.182984 6 C py 50 -0.182021 11 H s + 12 0.228105 2 C px 3 -0.204081 1 C px + 27 -0.204835 6 C px 42 -0.179356 10 C px + 7 -0.157839 1 C px 46 -0.153638 10 C px + 16 0.143506 2 C px 31 -0.112744 6 C px + 50 0.112739 11 H s 14 0.111474 2 C pz - Vector 18 Occ=0.000000D+00 E= 1.189144D-01 - MO Center= -3.0D-01, 2.1D-01, -8.9D-02, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.343284D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.259876 1 C s 45 1.202763 10 C s - 22 -0.675306 4 H s 52 -0.674775 12 H s - 24 -0.656894 5 H s 30 0.644170 6 C s - 50 -0.638297 11 H s 20 -0.616891 3 H s - 39 -0.607613 9 H s 37 -0.558164 8 H s + 13 0.227455 2 C py 43 -0.220614 10 C py + 3 -0.204730 1 C px 47 -0.172467 10 C py + 12 0.157822 2 C px 7 -0.156904 1 C px + 17 0.156974 2 C py 35 0.153388 7 H s + 37 -0.153433 8 H s 4 -0.149993 1 C py - Vector 19 Occ=0.000000D+00 E= 1.581870D-01 - MO Center= -1.5D-01, 4.3D-01, -7.0D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.416999D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.883795 12 H s 46 0.829272 10 C px - 50 0.699965 11 H s 22 0.693678 4 H s - 24 -0.693618 5 H s 37 -0.619601 8 H s - 39 0.610189 9 H s 8 -0.518602 1 C py - 20 0.513501 3 H s 7 0.495713 1 C px + 33 0.323427 6 C pz 29 0.298451 6 C pz + 18 0.265669 2 C pz 14 0.262724 2 C pz + 32 0.187777 6 C py 28 0.173648 6 C py + 13 0.155803 2 C py 17 0.155851 2 C py + 20 0.125720 3 H s 39 0.126231 9 H s - Vector 20 Occ=0.000000D+00 E= 1.676616D-01 - MO Center= 4.0D-01, -5.6D-01, 2.7D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.564174D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.072179 7 H s 37 -0.839931 8 H s - 32 0.750720 6 C py 24 0.680242 5 H s - 8 0.641814 1 C py 6 0.477465 1 C s - 45 -0.464694 10 C s 22 -0.437427 4 H s - 50 0.409643 11 H s 52 -0.374822 12 H s + 33 -0.546291 6 C pz 18 0.523347 2 C pz + 14 0.318650 2 C pz 32 -0.318313 6 C py + 17 0.311219 2 C py 29 -0.292775 6 C pz + 39 0.268701 9 H s 20 0.266493 3 H s + 22 -0.255231 4 H s 50 -0.250973 11 H s - Vector 21 Occ=0.000000D+00 E= 1.837570D-01 - MO Center= -7.8D-01, 1.4D-01, -2.2D-01, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.199233D-01 + MO Center= -1.9D-01, 1.8D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.761889 1 C s 45 -1.509418 10 C s - 24 -0.918612 5 H s 20 -0.871425 3 H s - 39 0.780908 9 H s 50 0.744226 11 H s - 22 -0.646776 4 H s 52 0.641203 12 H s - 37 0.301170 8 H s 47 -0.298225 10 C py + 6 1.240863 1 C s 45 1.233741 10 C s + 52 -0.695692 12 H s 24 -0.688010 5 H s + 30 0.660993 6 C s 22 -0.628121 4 H s + 20 -0.624342 3 H s 50 -0.624753 11 H s + 39 -0.618451 9 H s 37 -0.531946 8 H s - Vector 22 Occ=0.000000D+00 E= 1.871927D-01 - MO Center= 2.9D-01, 3.8D-02, -2.2D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.580114D-01 + MO Center= -2.1D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.250552 6 C s 39 0.900957 9 H s - 45 -0.895545 10 C s 37 -0.813369 8 H s - 35 -0.761840 7 H s 22 -0.619965 4 H s - 52 0.598429 12 H s 48 0.592930 10 C pz - 20 0.529366 3 H s 9 0.450917 1 C pz + 52 0.807195 12 H s 46 -0.798212 10 C px + 24 0.761133 5 H s 50 -0.672300 11 H s + 39 -0.664872 9 H s 22 -0.658516 4 H s + 20 -0.630007 3 H s 8 0.523384 1 C py + 37 0.499755 8 H s 7 -0.445410 1 C px - Vector 23 Occ=0.000000D+00 E= 2.010784D-01 - MO Center= -3.5D-01, -2.8D-01, 1.4D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.660583D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.232732 6 C s 9 -0.927880 1 C pz - 20 -0.914819 3 H s 22 0.871399 4 H s - 35 -0.782572 7 H s 37 -0.607160 8 H s - 45 -0.597990 10 C s 50 0.548783 11 H s - 48 -0.501963 10 C pz 24 0.480849 5 H s + 35 0.986667 7 H s 37 -0.926569 8 H s + 32 0.651587 6 C py 24 0.550313 5 H s + 6 0.544472 1 C s 45 -0.544129 10 C s + 8 0.514791 1 C py 52 -0.468266 12 H s + 31 0.418508 6 C px 46 0.407343 10 C px - Vector 24 Occ=0.000000D+00 E= 2.061832D-01 - MO Center= -7.5D-01, 7.7D-01, -3.9D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.831317D-01 + MO Center= -5.9D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.119947 11 H s 39 1.073026 9 H s - 48 0.965142 10 C pz 20 -0.881938 3 H s - 22 0.753809 4 H s 9 -0.746027 1 C pz - 47 0.430004 10 C py 45 0.338202 10 C s - 52 -0.330999 12 H s 30 -0.328495 6 C s + 6 1.655355 1 C s 45 -1.620375 10 C s + 24 -0.839345 5 H s 52 0.793556 12 H s + 39 0.769940 9 H s 20 -0.761737 3 H s + 22 -0.747795 4 H s 50 0.740393 11 H s + 7 -0.309069 1 C px 47 -0.306820 10 C py - Vector 25 Occ=0.000000D+00 E= 2.344919D-01 - MO Center= 1.5D-01, 6.1D-02, 1.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.941510D-01 + MO Center= 1.0D+00, -5.9D-01, 4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.048734 12 H s 24 1.000018 5 H s - 46 0.871451 10 C px 8 0.753977 1 C py - 35 -0.754225 7 H s 37 0.717093 8 H s - 22 -0.650715 4 H s 50 0.584823 11 H s - 32 -0.508043 6 C py 45 0.509190 10 C s + 30 1.779599 6 C s 35 -1.062846 7 H s + 37 -1.044051 8 H s 45 -0.830437 10 C s + 6 -0.745875 1 C s 52 0.698676 12 H s + 24 0.687301 5 H s 39 0.384052 9 H s + 16 -0.332620 2 C px 18 -0.310526 2 C pz - Vector 26 Occ=0.000000D+00 E= 2.520370D-01 - MO Center= -3.3D-01, 1.1D-01, -7.2D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.976894D-01 + MO Center= -7.4D-01, 2.3D-01, -2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.834332 2 C s 6 -1.118234 1 C s - 45 -1.033110 10 C s 7 -0.995751 1 C px - 47 0.994852 10 C py 30 -0.735901 6 C s - 16 -0.631075 2 C px 8 -0.521553 1 C py - 46 0.344860 10 C px 52 -0.310670 12 H s + 22 -0.937905 4 H s 20 0.916192 3 H s + 50 -0.908712 11 H s 9 0.855998 1 C pz + 39 0.850452 9 H s 48 0.789172 10 C pz + 30 -0.499774 6 C s 47 0.471184 10 C py + 8 0.443355 1 C py 18 -0.416056 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.450750D-01 - MO Center= 2.3D-01, -2.3D-02, 4.1D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.038791D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.909168 2 C py 7 1.277119 1 C px - 32 -1.279498 6 C py 47 1.246981 10 C py - 16 1.226228 2 C px 37 1.147277 8 H s - 45 -1.143464 10 C s 6 1.082437 1 C s - 35 -1.074347 7 H s 31 -0.658217 6 C px + 50 1.014484 11 H s 39 -1.005525 9 H s + 20 0.979774 3 H s 22 -0.968081 4 H s + 48 -0.804047 10 C pz 9 0.784989 1 C pz + 47 -0.500241 10 C py 8 0.461794 1 C py + 44 -0.207686 10 C pz 5 0.204404 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.301394D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.353968D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.897760 6 C s 16 2.699408 2 C px - 31 2.483136 6 C px 15 2.303695 2 C s - 17 -1.382218 2 C py 32 -1.324855 6 C py - 8 0.921194 1 C py 46 -0.793295 10 C px - 52 0.624828 12 H s 18 0.611640 2 C pz + 52 -1.065303 12 H s 24 1.039555 5 H s + 46 0.878892 10 C px 37 0.758445 8 H s + 35 -0.731359 7 H s 8 0.587675 1 C py + 7 -0.539053 1 C px 22 -0.516946 4 H s + 50 0.498589 11 H s 32 -0.486883 6 C py - Vector 29 Occ=0.000000D+00 E= 6.505723D-01 - MO Center= -4.6D-01, 2.1D-01, -8.4D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.487370D-01 + MO Center= -2.4D-01, 1.6D-02, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.610545 1 C py 46 -0.566241 10 C px - 4 -0.480823 1 C py 42 0.438521 10 C px - 23 0.373592 5 H s 51 0.347533 12 H s - 27 -0.342852 6 C px 47 -0.337106 10 C py - 43 0.273545 10 C py 15 -0.264386 2 C s + 15 2.841039 2 C s 6 -1.099088 1 C s + 45 -1.069935 10 C s 47 0.933077 10 C py + 7 -0.903025 1 C px 30 -0.695005 6 C s + 8 -0.604183 1 C py 16 -0.592644 2 C px + 48 -0.518500 10 C pz 18 -0.301648 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447496D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.807103 2 C py 7 1.301236 1 C px + 16 1.265932 2 C px 32 -1.144429 6 C py + 6 1.120964 1 C s 45 -1.118586 10 C s + 37 1.110896 8 H s 47 1.110972 10 C py + 35 -1.099830 7 H s 18 -0.799911 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.362812D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853505 6 C s 16 -2.542765 2 C px + 31 -2.379261 6 C px 15 -2.334574 2 C s + 18 -1.245929 2 C pz 17 1.203473 2 C py + 33 -1.160834 6 C pz 32 1.143680 6 C py + 8 -0.837370 1 C py 46 0.811501 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486844D-01 + MO Center= -3.8D-01, 8.9D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629380 10 C px 8 0.580099 1 C py + 42 0.471726 10 C px 4 -0.453564 1 C py + 23 0.364157 5 H s 9 -0.361710 1 C pz + 51 0.359483 12 H s 27 -0.293528 6 C px + 5 0.269588 1 C pz 15 -0.264829 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923740D-01 + MO Center= -5.8D-02, -1.6D-01, 2.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.914898 1 C px 47 0.621795 10 C py + 32 -0.607882 6 C py 3 -0.580129 1 C px + 48 -0.437362 10 C pz 31 -0.423757 6 C px + 43 -0.411541 10 C py 46 -0.400086 10 C px + 17 0.363940 2 C py 16 0.328042 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.019126D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.551331 6 C pz 9 0.518195 1 C pz + 33 0.484212 6 C pz 14 -0.468261 2 C pz + 48 0.458204 10 C pz 47 0.374464 10 C py + 28 -0.291042 6 C py 13 -0.288897 2 C py + 32 0.284324 6 C py 5 -0.267146 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.101148D-01 + MO Center= -6.3D-02, 7.0D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.878663 2 C px 47 -0.853964 10 C py + 7 0.736785 1 C px 15 -0.722240 2 C s + 8 0.584506 1 C py 43 0.553383 10 C py + 3 -0.545043 1 C px 48 0.532323 10 C pz + 30 -0.515122 6 C s 18 0.463874 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680768D-01 + MO Center= -3.6D-01, 8.1D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883633 1 C pz 48 -0.883559 10 C pz + 8 0.530552 1 C py 44 0.519030 10 C pz + 5 -0.515717 1 C pz 47 -0.516045 10 C py + 19 0.325695 3 H s 38 -0.325679 9 H s + 21 -0.319113 4 H s 4 -0.312064 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.129025D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.832894 6 C pz 29 -0.724290 6 C pz + 32 0.496482 6 C py 18 -0.475551 2 C pz + 28 -0.432789 6 C py 14 0.411946 2 C pz + 17 -0.313327 2 C py 13 0.251975 2 C py + 38 -0.246995 9 H s 19 -0.243429 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.420962D-01 + MO Center= -2.4D-02, -9.4D-02, 2.8D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.042696 2 C py 47 0.806079 10 C py + 7 0.716009 1 C px 16 0.682831 2 C px + 13 -0.625694 2 C py 8 0.501270 1 C py + 18 -0.460186 2 C pz 48 -0.461075 10 C pz + 23 0.396889 5 H s 51 -0.387205 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.488955D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670033 8 H s 31 0.663935 6 C px + 34 -0.616275 7 H s 30 0.523935 6 C s + 27 -0.473362 6 C px 12 -0.440215 2 C px + 7 0.429244 1 C px 33 0.322290 6 C pz + 46 0.321092 10 C px 32 -0.290305 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008671D-01 + MO Center= -1.0D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.775418 2 C px 30 -1.459550 6 C s + 46 -1.139447 10 C px 18 1.033680 2 C pz + 6 0.802139 1 C s 8 0.787377 1 C py + 45 0.789927 10 C s 17 -0.760232 2 C py + 9 -0.737953 1 C pz 24 0.602789 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.301596D-01 + MO Center= -1.3D-01, -2.4D-02, -7.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.208422 10 C pz 9 1.169157 1 C pz + 18 -1.147854 2 C pz 8 0.828480 1 C py + 17 -0.809794 2 C py 47 0.744064 10 C py + 22 -0.583633 4 H s 50 -0.586215 11 H s + 14 0.542177 2 C pz 39 0.513563 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.720508D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.965259 2 C px 30 -0.771152 6 C s + 46 -0.506835 10 C px 18 0.496398 2 C pz + 19 0.491458 3 H s 38 0.493677 9 H s + 21 0.488555 4 H s 49 0.489269 11 H s + 17 -0.463140 2 C py 8 0.454391 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939472D-01 + MO Center= 1.1D-01, -1.3D-01, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324644 10 C px 17 -1.054337 2 C py + 8 0.933307 1 C py 24 0.773202 5 H s + 52 -0.774709 12 H s 16 -0.745040 2 C px + 9 -0.712349 1 C pz 6 -0.705206 1 C s + 35 0.697302 7 H s 37 -0.696931 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043722D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.678014 2 C pz 20 0.678027 3 H s + 50 -0.645084 11 H s 39 0.638605 9 H s + 22 -0.622282 4 H s 19 -0.575101 3 H s + 38 -0.565858 9 H s 21 0.559482 4 H s + 49 0.557909 11 H s 14 -0.382762 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053090D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.454901 6 C py 35 1.315432 7 H s + 37 -1.304445 8 H s 31 0.979007 6 C px + 46 -0.761143 10 C px 28 -0.724107 6 C py + 33 -0.625101 6 C pz 8 -0.550813 1 C py + 24 -0.501768 5 H s 52 0.492517 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077145D+00 + MO Center= -9.9D-01, 3.8D-01, -5.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977551 3 H s 39 -0.980872 9 H s + 50 0.946047 11 H s 22 -0.938175 4 H s + 38 0.604106 9 H s 19 -0.595021 3 H s + 9 0.589977 1 C pz 48 -0.579009 10 C pz + 49 -0.571154 11 H s 21 0.567187 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086065D+00 + MO Center= -9.4D-02, -8.7D-02, 6.2D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.782215 5 H s 51 -0.753695 12 H s + 24 -0.594912 5 H s 32 -0.574202 6 C py + 52 0.561112 12 H s 17 -0.515062 2 C py + 46 0.440866 10 C px 31 -0.414532 6 C px + 16 -0.384559 2 C px 7 -0.375824 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110096D+00 + MO Center= 3.2D-01, -2.0D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.939910 5 H s 52 0.942993 12 H s + 51 -0.773606 12 H s 23 -0.751906 5 H s + 31 0.655208 6 C px 37 -0.635698 8 H s + 35 -0.612703 7 H s 27 -0.408549 6 C px + 30 0.399418 6 C s 6 -0.328052 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144236D+00 + MO Center= -6.7D-01, 2.7D-01, -3.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.836870 12 H s 8 0.805612 1 C py + 24 0.798043 5 H s 47 0.740165 10 C py + 46 0.627477 10 C px 45 0.559159 10 C s + 6 -0.542494 1 C s 19 -0.485584 3 H s + 21 -0.486845 4 H s 49 0.486336 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167251D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736158 2 C px 30 -1.654677 6 C s + 31 1.394881 6 C px 18 1.352000 2 C pz + 17 -1.321760 2 C py 35 -0.729456 7 H s + 37 -0.728914 8 H s 15 0.719589 2 C s + 6 0.675798 1 C s 33 0.677594 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423280D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283754 6 C s 26 -1.248666 6 C s + 11 -0.930703 2 C s 15 0.903968 2 C s + 16 -0.784818 2 C px 37 -0.611673 8 H s + 35 -0.604654 7 H s 2 -0.541127 1 C s + 41 -0.542525 10 C s 45 0.519651 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514933D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.099176 2 C py 16 2.177257 2 C px + 32 -2.180597 6 C py 31 -1.480165 6 C px + 45 -1.395421 10 C s 6 1.361987 1 C s + 18 -1.363896 2 C pz 33 0.968756 6 C pz + 7 0.865825 1 C px 35 -0.745326 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742862D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.740089 6 C s 6 -1.917214 1 C s + 45 -1.876636 10 C s 15 -1.808564 2 C s + 16 -1.675092 2 C px 26 -1.314011 6 C s + 31 -0.952375 6 C px 41 0.946538 10 C s + 2 0.934644 1 C s 18 -0.784986 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912443D+00 + MO Center= 3.7D-02, -9.4D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932599 2 C s 45 -2.709289 10 C s + 6 -2.667768 1 C s 30 -2.173048 6 C s + 11 -1.621214 2 C s 41 0.965736 10 C s + 2 0.952543 1 C s 7 -0.608798 1 C px + 31 0.575537 6 C px 52 0.498909 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033052D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.071855 1 C s 45 -4.030508 10 C s + 17 2.239299 2 C py 16 1.590181 2 C px + 2 -1.497451 1 C s 41 1.483368 10 C s + 18 -0.985950 2 C pz 32 -0.867158 6 C py + 7 0.756169 1 C px 47 0.723035 10 C py center of mass -------------- - x = 0.01747455 y = 0.00871283 z = 0.05088789 + x = 0.16610952 y = -0.23973419 z = 0.07969511 moments of inertia (a.u.) ------------------ - 207.244268058892 -12.845332673166 -10.977026253744 - -12.845332673166 224.992646521313 53.904972686120 - -10.977026253744 53.904972686120 371.701584871969 + 216.732017405861 -23.030598078482 -23.931615708518 + -23.030598078482 251.066207908010 79.262555213130 + -23.931615708518 79.262555213130 341.280625325600 Multipole analysis of the density --------------------------------- @@ -133506,19 +228776,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.172076 0.237856 0.237856 -0.647788 - 1 0 1 0 0.060307 -0.402530 -0.402530 0.865368 - 1 0 0 1 -0.119531 -0.529592 -0.529592 0.939653 + 1 1 0 0 -0.161304 -2.150181 -2.150181 4.139057 + 1 0 1 0 0.072985 3.590969 3.590969 -7.108953 + 1 0 0 1 -0.088749 -1.003483 -1.003483 1.918217 - 2 2 0 0 -19.011061 -72.590143 -72.590143 126.169224 - 2 1 1 0 0.181245 -4.439417 -4.439417 9.060079 - 2 1 0 1 -0.031740 -3.172622 -3.172622 6.313504 - 2 0 2 0 -19.119044 -67.597728 -67.597728 116.076411 - 2 0 1 1 -0.453578 16.713704 16.713704 -33.880986 - 2 0 0 2 -20.776467 -21.904964 -21.904964 23.033460 + 2 2 0 0 -19.113176 -70.800475 -70.800475 122.487775 + 2 1 1 0 0.301498 -7.076494 -7.076494 14.454485 + 2 1 0 1 0.198613 -7.246610 -7.246610 14.691833 + 2 0 2 0 -19.417404 -61.151961 -61.151961 102.886518 + 2 0 1 1 -0.804422 24.837699 24.837699 -50.479820 + 2 0 0 2 -20.377095 -32.170808 -32.170808 43.964520 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -133539,195 +228870,221 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 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neb: imax,Gmax= 98 4.6661942151253362E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+01 @@ -133735,17 +229092,20 @@ H 1.051000 1.838961 -0.526409 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 9 -156.324883 -156.231887 -156.373243 -156.229920 0.46662 0.00320 0.00152 0.06917 13968.0 +@neb 9 -156.371786 -156.372661 -156.373242 -156.365987 0.00479 0.00069 0.00087 0.00533 148.9 - neb: iteration # 10 10 + it,converged= 9 F + neb: iteration # 10 neb: using fixed point - neb: ||,= 5.9958529772647061E-002 5.9192911197487603E-002 - neb: running internal beads + neb: ||,= 1.7243906880067196E-002 2.2278606328688137E-003 + neb: taking fixed point step, running internal beads neb: running bead 2 NWChem DFT Module @@ -133755,6 +229115,16 @@ H 1.051000 1.838961 -0.526409 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -133771,9 +229141,9 @@ H 1.051000 1.838961 -0.526409 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -133802,7 +229172,7 @@ H 1.051000 1.838961 -0.526409 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -133814,315 +229184,569 @@ H 1.051000 1.838961 -0.526409 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 947.4 - Time prior to 1st pass: 947.4 + Time after variat. SCF: 149.3 + Time prior to 1st pass: 149.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.917D+05 #integrals = 8.765D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3709055570 -2.76D+02 7.18D-05 1.37D-05 948.3 - d= 0,ls=0.0,diis 2 -156.3709089937 -3.44D-06 1.17D-05 1.21D-07 948.6 - d= 0,ls=0.0,diis 3 -156.3709090207 -2.70D-08 4.26D-06 7.37D-08 948.9 - d= 0,ls=0.0,diis 4 -156.3709090298 -9.02D-09 1.27D-06 4.44D-09 949.2 - d= 0,ls=0.0,diis 5 -156.3709090302 -4.54D-10 4.85D-07 1.18D-09 949.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3709090304 -1.53D-10 5.57D-08 3.82D-12 949.7 - d= 0,ls=0.0,diis 7 -156.3709090304 -1.59D-12 1.25D-08 1.44D-13 950.0 + d= 0,ls=0.0,diis 1 -156.3692041047 -2.76D+02 1.73D-05 6.11D-07 149.4 + d= 0,ls=0.0,diis 2 -156.3692042215 -1.17D-07 8.01D-06 9.12D-08 149.4 - Total DFT energy = -156.370909030366 - One electron energy = -445.337393606071 - Coulomb energy = 193.940872310241 - Exchange-Corr. energy = -24.599379827827 - Nuclear repulsion energy = 119.624992093291 + Total DFT energy = -156.369204221512 + One electron energy = -445.827163154155 + Coulomb energy = 194.189588811349 + Exchange-Corr. energy = -24.604185032151 + Nuclear repulsion energy = 119.872555153446 - Numeric. integr. density = 31.999981094047 + Numeric. integr. density = 31.999991450557 - Total iterative time = 2.6s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010032D+01 - MO Center= 5.6D-02, 1.5D+00, 1.9D-02, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.012683D+01 + MO Center= 1.6D-01, -1.5D-01, 1.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985103 10 C s + 10 0.985359 2 C s 11 0.110225 2 C s + 15 -0.096269 2 C s 30 0.033644 6 C s + 1 -0.027334 1 C s - Vector 5 Occ=2.000000D+00 E=-8.052106D-01 - MO Center= 2.4D-02, 5.0D-02, 2.4D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011375D+01 + MO Center= -1.2D+00, -8.1D-01, 1.9D-01, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333424 2 C s 30 0.244521 6 C s - 6 0.234284 1 C s 45 0.195136 10 C s - 11 0.171007 2 C s 10 -0.162093 2 C s + 1 0.981930 1 C s 2 0.112313 1 C s + 6 -0.095237 1 C s 40 -0.090104 10 C s - Vector 6 Occ=2.000000D+00 E=-6.908066D-01 - MO Center= -2.9D-01, -5.9D-01, 3.7D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011080D+01 + MO Center= 1.9D-01, 1.1D+00, -6.3D-01, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.506748 1 C s 30 -0.407876 6 C s - 1 -0.166151 1 C s 2 0.157221 1 C s + 40 0.981903 10 C s 41 0.112011 10 C s + 45 -0.093634 10 C s 1 0.088766 1 C s - Vector 7 Occ=2.000000D+00 E=-6.788430D-01 - MO Center= 2.3D-01, 3.7D-01, -4.6D-03, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.009885D+01 + MO Center= 1.3D+00, -7.0D-01, 6.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.414541 10 C s 30 -0.358926 6 C s - 6 -0.211764 1 C s 13 0.196460 2 C py - 41 0.171647 10 C s 40 -0.163135 10 C s + 25 0.985161 6 C s 26 0.106599 6 C s + 30 -0.081698 6 C s 15 0.025693 2 C s - Vector 8 Occ=2.000000D+00 E=-5.192487D-01 - MO Center= 1.8D-02, 4.5D-01, 1.9D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.069389D-01 + MO Center= 1.3D-01, -1.1D-01, 5.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468581 2 C s 45 -0.283544 10 C s - 43 -0.209410 10 C py 30 -0.190493 6 C s - 6 -0.186717 1 C s + 15 0.332506 2 C s 45 0.247515 10 C s + 6 0.229060 1 C s 30 0.195042 6 C s + 11 0.171158 2 C s 10 -0.162519 2 C s + 26 0.112066 6 C s 40 -0.103585 10 C s + 41 0.102487 10 C s 25 -0.101442 6 C s - Vector 9 Occ=2.000000D+00 E=-4.522861D-01 - MO Center= 1.9D-02, 4.8D-01, 3.7D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.911652D-01 + MO Center= -5.7D-01, -9.6D-02, -1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.270326 10 C px 12 0.205544 2 C px - 28 0.185367 6 C py 46 0.174624 10 C px - 49 -0.160925 11 H s 4 -0.153130 1 C py + 6 0.509371 1 C s 45 -0.408485 10 C s + 1 -0.166439 1 C s 2 0.157289 1 C s + 40 0.133168 10 C s 41 -0.125013 10 C s + 23 0.101187 5 H s 12 -0.100672 2 C px + 13 -0.100477 2 C py 19 0.093927 3 H s - Vector 10 Occ=2.000000D+00 E=-4.439802D-01 - MO Center= -4.3D-02, 1.3D-01, 5.9D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.786566D-01 + MO Center= 5.0D-01, -1.2D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.226922 2 C py 43 -0.209956 10 C py - 27 0.207010 6 C px 3 -0.182719 1 C px - 21 0.155640 4 H s 17 0.151775 2 C py + 30 0.414863 6 C s 45 -0.353085 10 C s + 6 -0.213206 1 C s 26 0.172733 6 C s + 25 -0.164258 6 C s 12 0.151981 2 C px + 40 0.115050 10 C s 41 -0.110118 10 C s + 13 -0.097460 2 C py 34 0.097766 7 H s - Vector 11 Occ=2.000000D+00 E=-4.323554D-01 - MO Center= 5.8D-02, -7.5D-01, -5.8D-02, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.180428D-01 + MO Center= 4.4D-01, -2.7D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.260927 6 C pz 5 0.235356 1 C pz - 33 0.190784 6 C pz 9 0.172113 1 C pz - 38 -0.159803 9 H s 14 0.158004 2 C pz + 15 0.470523 2 C s 30 -0.279097 6 C s + 45 -0.199017 10 C s 6 -0.186413 1 C s + 27 -0.179300 6 C px 3 0.146787 1 C px + 43 -0.143222 10 C py 11 0.137696 2 C s + 10 -0.134252 2 C s 36 -0.125776 8 H s - Vector 12 Occ=2.000000D+00 E=-3.851253D-01 - MO Center= -1.9D-01, -9.3D-01, -9.4D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.518049D-01 + MO Center= 4.5D-01, -3.0D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.293385 1 C pz 29 -0.260407 6 C pz - 9 0.234695 1 C pz 33 -0.208558 6 C pz - 19 -0.186126 3 H s 20 -0.171439 3 H s - 38 0.165234 9 H s + 28 0.224899 6 C py 3 -0.164903 1 C px + 34 -0.158564 7 H s 32 0.141719 6 C py + 13 0.137308 2 C py 12 0.134939 2 C px + 36 0.134140 8 H s 35 -0.127108 7 H s + 43 -0.123348 10 C py 42 0.120396 10 C px - Vector 13 Occ=2.000000D+00 E=-3.702702D-01 - MO Center= -4.3D-01, -2.8D-02, 1.3D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.442584D-01 + MO Center= 2.0D-01, -1.6D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.260289 1 C py 8 0.205723 1 C py - 42 0.196970 10 C px 21 0.190056 4 H s - 22 0.178665 4 H s + 27 0.192129 6 C px 4 0.186163 1 C py + 42 -0.179168 10 C px 12 -0.177080 2 C px + 23 -0.149886 5 H s 51 -0.149931 12 H s + 30 0.138942 6 C s 43 -0.137680 10 C py + 8 0.132395 1 C py 46 -0.131684 10 C px - Vector 14 Occ=2.000000D+00 E=-3.641233D-01 - MO Center= 4.9D-01, -2.2D-01, 3.1D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.362816D-01 + MO Center= -4.1D-01, 3.0D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.271435 6 C py 13 0.262816 2 C py - 43 -0.237333 10 C py 32 -0.219324 6 C py - 17 0.165292 2 C py 4 -0.160325 1 C py - 36 -0.159324 8 H s 37 -0.154384 8 H s + 44 0.234676 10 C pz 38 -0.169666 9 H s + 48 0.168724 10 C pz 5 0.158523 1 C pz + 39 -0.150498 9 H s 4 0.145683 1 C py + 21 0.129252 4 H s 49 0.128414 11 H s + 43 0.125412 10 C py 22 0.117476 4 H s - Vector 15 Occ=2.000000D+00 E=-3.336274D-01 - MO Center= 9.8D-03, 2.6D-01, 2.9D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.879232D-01 + MO Center= -8.5D-01, -1.7D-02, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.293767 2 C px 3 -0.238649 1 C px - 27 -0.230433 6 C px 16 0.202933 2 C px - 7 -0.192516 1 C px 31 -0.182214 6 C px - 42 -0.181740 10 C px 50 0.158481 11 H s - 46 -0.154402 10 C px + 5 0.278247 1 C pz 9 0.222257 1 C pz + 19 -0.192951 3 H s 44 -0.188790 10 C pz + 20 -0.178280 3 H s 21 0.151626 4 H s + 48 -0.151149 10 C pz 38 0.147843 9 H s + 43 -0.147872 10 C py 49 -0.140916 11 H s - Vector 16 Occ=2.000000D+00 E=-2.407199D-01 - MO Center= 2.3D-02, 6.5D-01, 3.1D-02, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.703111D-01 + MO Center= -3.1D-01, -5.6D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.375804 10 C pz 44 0.348090 10 C pz - 18 0.313449 2 C pz 14 0.309056 2 C pz + 4 0.209403 1 C py 23 -0.196336 5 H s + 27 -0.194743 6 C px 24 -0.183716 5 H s + 8 0.170394 1 C py 3 -0.167294 1 C px + 42 0.144920 10 C px 5 -0.143356 1 C pz + 36 -0.143332 8 H s 37 -0.142646 8 H s - Vector 17 Occ=0.000000D+00 E= 3.556761D-02 - MO Center= -1.3D-03, 5.6D-01, 3.1D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.595685D-01 + MO Center= 2.1D-01, 5.3D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.635112 10 C pz 18 0.616310 2 C pz - 14 0.373715 2 C pz 20 0.338224 3 H s - 44 -0.338662 10 C pz 39 0.313769 9 H s - 24 -0.199987 5 H s 35 -0.183613 7 H s + 42 0.270926 10 C px 12 -0.231955 2 C px + 46 0.225904 10 C px 51 0.183314 12 H s + 52 0.182392 12 H s 3 0.178169 1 C px + 27 0.157662 6 C px 16 -0.143937 2 C px + 50 -0.143665 11 H s 7 0.137097 1 C px - Vector 18 Occ=0.000000D+00 E= 1.191456D-01 - MO Center= 1.5D-02, -3.7D-01, 7.3D-03, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.332742D-01 + MO Center= 3.0D-01, -2.0D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.261338 1 C s 30 1.203967 6 C s - 24 -0.677789 5 H s 37 -0.673904 8 H s - 22 -0.657188 4 H s 45 0.644470 10 C s - 35 -0.639323 7 H s 20 -0.617780 3 H s - 39 -0.608581 9 H s 52 -0.557551 12 H s + 13 0.254333 2 C py 43 -0.216929 10 C py + 17 0.176334 2 C py 3 -0.172748 1 C px + 44 0.171575 10 C pz 35 0.165750 7 H s + 47 -0.166335 10 C py 4 -0.158695 1 C py + 28 -0.153693 6 C py 34 0.149647 7 H s - Vector 19 Occ=0.000000D+00 E= 1.584695D-01 - MO Center= 2.7D-01, -3.4D-01, 5.9D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.407720D-01 + MO Center= 6.0D-01, -3.8D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.883743 8 H s 8 -0.726770 1 C py - 32 -0.724978 6 C py 35 -0.706773 7 H s - 22 0.698974 4 H s 24 -0.694295 5 H s - 52 0.618081 12 H s 39 -0.604304 9 H s - 20 -0.515271 3 H s 45 -0.449290 10 C s + 33 0.328856 6 C pz 29 0.302745 6 C pz + 18 0.282315 2 C pz 14 0.273038 2 C pz + 32 0.185247 6 C py 28 0.174493 6 C py + 13 0.136218 2 C py 17 0.135593 2 C py + 39 0.133086 9 H s 20 0.127603 3 H s - Vector 20 Occ=0.000000D+00 E= 1.681896D-01 - MO Center= -3.0D-01, 7.1D-01, 8.7D-02, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.757387D-02 + MO Center= 5.1D-01, -3.7D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.074530 11 H s 52 -0.848948 12 H s - 46 0.822843 10 C px 22 0.687187 4 H s - 7 0.638949 1 C px 31 0.476657 6 C px - 6 0.459510 1 C s 30 -0.454074 6 C s - 24 -0.439771 5 H s 35 0.399365 7 H s + 33 -0.550757 6 C pz 18 0.537132 2 C pz + 20 0.340965 3 H s 14 0.326769 2 C pz + 32 -0.321082 6 C py 17 0.297716 2 C py + 29 -0.289631 6 C pz 39 0.290539 9 H s + 22 -0.212225 4 H s 50 -0.200417 11 H s - Vector 21 Occ=0.000000D+00 E= 1.842590D-01 - MO Center= -3.2D-01, -7.5D-01, -7.3D-02, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.181117D-01 + MO Center= -2.3D-01, 6.5D-02, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.780407 1 C s 30 -1.480580 6 C s - 22 -0.930302 4 H s 20 -0.905400 3 H s - 35 0.771614 7 H s 39 0.739230 9 H s - 24 -0.616589 5 H s 37 0.613939 8 H s - 7 -0.338763 1 C px 52 0.329168 12 H s + 6 1.239344 1 C s 45 1.220254 10 C s + 22 -0.666511 4 H s 39 -0.654487 9 H s + 52 -0.644780 12 H s 50 -0.641526 11 H s + 24 -0.637032 5 H s 30 0.639489 6 C s + 20 -0.629167 3 H s 37 -0.534577 8 H s - Vector 22 Occ=0.000000D+00 E= 1.875340D-01 - MO Center= 2.2D-01, 1.4D-01, -2.4D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.553524D-01 + MO Center= -3.0D-02, 1.9D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.224130 10 C s 30 -0.965811 6 C s - 39 0.940587 9 H s 52 -0.783221 12 H s - 50 -0.763742 11 H s 33 0.676943 6 C pz - 24 -0.667305 5 H s 37 0.623189 8 H s - 9 0.566046 1 C pz 20 0.507909 3 H s + 52 0.862063 12 H s 46 -0.798605 10 C px + 24 0.779291 5 H s 50 -0.677724 11 H s + 39 -0.657892 9 H s 22 -0.591971 4 H s + 37 0.566607 8 H s 8 0.479373 1 C py + 20 -0.474730 3 H s 30 -0.445068 6 C s - Vector 23 Occ=0.000000D+00 E= 2.016420D-01 - MO Center= -4.0D-01, -6.7D-02, 1.2D-01, r^2= 5.8D+00 + Vector 20 Occ=0.000000D+00 E= 1.684557D-01 + MO Center= 5.2D-01, -5.6D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.261542 10 C s 9 -0.927876 1 C pz - 20 -0.894201 3 H s 24 0.852830 5 H s - 50 -0.789553 11 H s 52 -0.631618 12 H s - 30 -0.606526 6 C s 35 0.556716 7 H s - 33 -0.534130 6 C pz 22 0.492391 4 H s + 35 1.028873 7 H s 37 -0.911727 8 H s + 24 0.709628 5 H s 32 0.680313 6 C py + 8 0.612204 1 C py 52 -0.472334 12 H s + 22 -0.407911 4 H s 50 0.396020 11 H s + 46 0.385793 10 C px 6 0.383103 1 C s - Vector 24 Occ=0.000000D+00 E= 2.067231D-01 - MO Center= 2.8D-01, -1.1D+00, -1.1D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.833504D-01 + MO Center= -7.2D-01, 8.9D-02, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.111129 7 H s 39 1.082074 9 H s - 33 1.047673 6 C pz 20 -0.894126 3 H s - 9 -0.788298 1 C pz 24 0.762941 5 H s - 30 0.330738 6 C s 37 -0.328806 8 H s - 45 -0.293485 10 C s 50 0.270649 11 H s + 6 1.780953 1 C s 45 -1.542156 10 C s + 20 -0.846899 3 H s 22 -0.847965 4 H s + 39 0.790478 9 H s 24 -0.753595 5 H s + 50 0.709630 11 H s 52 0.697383 12 H s + 7 -0.304915 1 C px 47 -0.232407 10 C py - Vector 25 Occ=0.000000D+00 E= 2.351440D-01 - MO Center= 1.1D-01, 1.4D-01, 1.2D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.902608D-01 + MO Center= 7.5D-02, -8.0D-02, -2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -1.053412 8 H s 22 1.000933 4 H s - 32 0.929675 6 C py 8 -0.800140 1 C py - 50 -0.754746 11 H s 52 0.725022 12 H s - 24 -0.654190 5 H s 46 -0.632979 10 C px - 35 0.601781 7 H s 30 0.497247 6 C s + 30 1.100852 6 C s 39 0.888975 9 H s + 37 -0.721875 8 H s 20 0.681329 3 H s + 50 -0.677709 11 H s 35 -0.657141 7 H s + 22 -0.650814 4 H s 45 -0.597051 10 C s + 48 0.596205 10 C pz 8 0.522805 1 C py - Vector 26 Occ=0.000000D+00 E= 2.530794D-01 - MO Center= -8.2D-02, -3.4D-01, 6.3D-03, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.996441D-01 + MO Center= 2.3D-01, -2.1D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.853975 2 C s 6 -1.132780 1 C s - 31 1.051812 6 C px 30 -1.041437 6 C s - 7 -0.980822 1 C px 45 -0.735985 10 C s - 17 -0.697451 2 C py 8 -0.558215 1 C py - 47 0.380656 10 C py 37 -0.298313 8 H s + 30 1.445360 6 C s 35 -0.886621 7 H s + 45 -0.797323 10 C s 37 -0.781035 8 H s + 22 0.722800 4 H s 9 -0.674128 1 C pz + 20 -0.644999 3 H s 52 0.639478 12 H s + 50 0.620926 11 H s 6 -0.531122 1 C s - Vector 27 Occ=0.000000D+00 E= 3.457488D-01 - MO Center= 7.9D-02, 2.2D-01, 9.5D-03, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.076276D-01 + MO Center= -8.2D-01, 2.9D-01, -5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.332975 2 C px 46 -1.472735 10 C px - 30 -1.148150 6 C s 52 1.146943 12 H s - 6 1.094149 1 C s 50 -1.075622 11 H s - 32 -0.983256 6 C py 31 0.954866 6 C px - 8 0.947475 1 C py 7 0.925604 1 C px + 20 1.066841 3 H s 39 -1.025621 9 H s + 50 1.001171 11 H s 22 -0.843185 4 H s + 9 0.837767 1 C pz 48 -0.804364 10 C pz + 47 -0.524626 10 C py 8 0.329828 1 C py + 45 -0.269656 10 C s 52 0.258541 12 H s - Vector 28 Occ=0.000000D+00 E= 4.303902D-01 - MO Center= 4.4D-02, 1.2D+00, 2.5D-02, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.354143D-01 + MO Center= 2.1D-01, -1.9D-01, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.098761 2 C py 45 -2.907466 10 C s - 47 2.848768 10 C py 15 2.305081 2 C s - 7 0.885570 1 C px 31 -0.861612 6 C px - 37 0.627755 8 H s 22 0.603243 4 H s - 6 0.506606 1 C s 50 -0.421749 11 H s + 24 1.067801 5 H s 52 -1.010505 12 H s + 35 -0.822229 7 H s 46 0.817853 10 C px + 37 0.687666 8 H s 8 0.679218 1 C py + 22 -0.606525 4 H s 45 0.583558 10 C s + 50 0.569517 11 H s 32 -0.478801 6 C py - Vector 29 Occ=0.000000D+00 E= 6.506751D-01 - MO Center= -6.5D-02, -5.0D-01, 3.1D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.552659D-01 + MO Center= -2.5D-01, -4.0D-02, -9.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.582806 6 C px 8 0.509020 1 C py - 27 -0.464177 6 C px 7 -0.451149 1 C px - 3 0.395753 1 C px 21 -0.373306 4 H s - 43 0.363363 10 C py 36 -0.349470 8 H s - 4 -0.327922 1 C py 32 0.310671 6 C py + 15 2.864980 2 C s 6 -1.107592 1 C s + 45 -1.080476 10 C s 7 -0.999866 1 C px + 47 0.976830 10 C py 30 -0.734556 6 C s + 16 -0.607661 2 C px 8 -0.531769 1 C py + 46 0.370065 10 C px 48 -0.371816 10 C pz + + Vector 27 Occ=0.000000D+00 E= 3.451731D-01 + MO Center= 3.0D-01, -1.4D-01, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.785247 2 C py 16 1.353762 2 C px + 7 1.273573 1 C px 32 -1.214371 6 C py + 45 -1.213525 10 C s 37 1.152567 8 H s + 47 1.137861 10 C py 6 1.121917 1 C s + 35 -1.096894 7 H s 18 -0.769811 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.331223D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.923061 6 C s 16 -2.588866 2 C px + 31 -2.433126 6 C px 15 -2.326708 2 C s + 17 1.275538 2 C py 32 1.166723 6 C py + 18 -1.153841 2 C pz 33 -0.984546 6 C pz + 8 -0.851703 1 C py 46 0.816336 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503905D-01 + MO Center= -4.0D-01, 9.5D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.587588 10 C px 8 0.571049 1 C py + 42 0.460839 10 C px 4 -0.452836 1 C py + 9 -0.370386 1 C pz 23 0.365266 5 H s + 51 0.355156 12 H s 47 -0.349016 10 C py + 15 -0.307627 2 C s 27 -0.301785 6 C px + + Vector 30 Occ=0.000000D+00 E= 6.898713D-01 + MO Center= -3.7D-01, -5.7D-01, 1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.073818 1 C px 3 -0.705377 1 C px + 16 0.641575 2 C px 32 -0.559228 6 C py + 46 -0.447028 10 C px 31 -0.410436 6 C px + 6 0.361747 1 C s 48 -0.350534 10 C pz + 27 0.322445 6 C px 15 -0.303785 2 C s + + Vector 31 Occ=0.000000D+00 E= 7.052431D-01 + MO Center= 4.1D-01, -5.1D-02, 4.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.825988 10 C py 29 -0.605506 6 C pz + 9 0.570671 1 C pz 33 0.554388 6 C pz + 43 -0.448903 10 C py 14 -0.385835 2 C pz + 17 0.383950 2 C py 16 -0.315210 2 C px + 49 -0.283078 11 H s 5 -0.274637 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.177118D-01 + MO Center= 1.8D-01, 2.2D-01, -3.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.704100 2 C px 47 -0.699149 10 C py + 48 0.652862 10 C pz 8 0.609199 1 C py + 15 -0.574442 2 C s 43 0.504327 10 C py + 7 0.488972 1 C px 44 -0.483087 10 C pz + 30 -0.434287 6 C s 18 0.414766 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.675228D-01 + MO Center= -2.9D-01, 1.5D-01, -9.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.924976 10 C pz 9 -0.738716 1 C pz + 47 0.611936 10 C py 44 -0.583812 10 C pz + 8 -0.579984 1 C py 5 0.456646 1 C pz + 19 -0.342127 3 H s 38 0.340849 9 H s + 4 0.318478 1 C py 21 0.310760 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.157450D-01 + MO Center= 5.9D-01, -2.4D-01, 3.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.686189 6 C pz 29 -0.606006 6 C pz + 17 -0.576030 2 C py 32 0.540328 6 C py + 16 0.528364 2 C px 30 -0.506501 6 C s + 28 -0.479812 6 C py 48 -0.458966 10 C pz + 9 -0.324486 1 C pz 14 0.323281 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.426525D-01 + MO Center= 3.9D-01, -7.0D-02, 1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.821085 2 C px 17 0.747679 2 C py + 13 -0.643429 2 C py 47 0.627933 10 C py + 30 -0.557346 6 C s 8 0.514693 1 C py + 34 0.475508 7 H s 48 -0.448788 10 C pz + 9 -0.400723 1 C pz 51 -0.377330 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.522601D-01 + MO Center= 9.0D-01, -4.6D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.647553 1 C px 36 -0.644299 8 H s + 12 -0.589904 2 C px 31 0.488008 6 C px + 17 0.473898 2 C py 16 0.468539 2 C px + 30 0.454546 6 C s 34 -0.432359 7 H s + 27 -0.408518 6 C px 46 0.343202 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.817786D-01 + MO Center= -9.9D-02, -3.3D-01, 2.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.543848 2 C pz 9 -1.011434 1 C pz + 16 1.000066 2 C px 30 -0.946264 6 C s + 45 0.741605 10 C s 46 -0.703153 10 C px + 14 -0.630110 2 C pz 6 0.570040 1 C s + 17 -0.544640 2 C py 7 -0.491259 1 C px + + Vector 38 Occ=0.000000D+00 E= 9.327163D-01 + MO Center= -1.8D-01, -3.0D-02, -7.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.197218 1 C py 16 1.175301 2 C px + 17 -1.100798 2 C py 48 0.997821 10 C pz + 30 -0.879602 6 C s 46 -0.821735 10 C px + 9 0.725146 1 C pz 47 0.717824 10 C py + 22 -0.709408 4 H s 50 -0.703323 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.760832D-01 + MO Center= -6.5D-01, 1.4D-02, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.910111 2 C px 30 -0.810558 6 C s + 18 0.693854 2 C pz 20 -0.558168 3 H s + 9 -0.549709 1 C pz 19 0.534939 3 H s + 8 0.521710 1 C py 17 -0.499245 2 C py + 38 0.482719 9 H s 21 0.474833 4 H s + + Vector 40 Occ=0.000000D+00 E= 9.933014D-01 + MO Center= 1.9D-01, 9.1D-02, -7.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.430525 10 C px 17 -1.016374 2 C py + 16 -0.932874 2 C px 52 -0.898944 12 H s + 6 -0.783374 1 C s 9 -0.770081 1 C pz + 8 0.760550 1 C py 24 0.700998 5 H s + 37 -0.696507 8 H s 42 -0.685442 10 C px + + Vector 41 Occ=0.000000D+00 E= 1.042067D+00 + MO Center= -6.2D-01, -4.1D-02, -2.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.830400 3 H s 18 0.698390 2 C pz + 19 -0.637012 3 H s 50 -0.531211 11 H s + 39 0.524522 9 H s 37 -0.520317 8 H s + 21 0.516405 4 H s 22 -0.485488 4 H s + 49 0.486836 11 H s 31 0.478992 6 C px + + Vector 42 Occ=0.000000D+00 E= 1.055989D+00 + MO Center= 6.5D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.386551 6 C py 35 1.230999 7 H s + 37 -1.230012 8 H s 31 0.890576 6 C px + 46 -0.791479 10 C px 22 0.760547 4 H s + 28 -0.684181 6 C py 8 -0.596524 1 C py + 52 0.550436 12 H s 33 -0.547202 6 C pz + + Vector 43 Occ=0.000000D+00 E= 1.084111D+00 + MO Center= -4.9D-01, 3.6D-01, -7.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.132074 9 H s 20 -0.907946 3 H s + 50 -0.747515 11 H s 38 -0.742457 9 H s + 22 0.685459 4 H s 19 0.542690 3 H s + 48 0.489922 10 C pz 9 -0.453614 1 C pz + 49 0.437167 11 H s 44 -0.423134 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088073D+00 + MO Center= -4.4D-01, -2.1D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.817895 5 H s 24 -0.619156 5 H s + 32 -0.590440 6 C py 51 -0.577166 12 H s + 46 0.509038 10 C px 31 -0.491027 6 C px + 49 0.479142 11 H s 21 -0.472164 4 H s + 22 0.457946 4 H s 50 -0.425361 11 H s + + Vector 45 Occ=0.000000D+00 E= 1.115812D+00 + MO Center= 1.1D-01, -2.0D-01, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.028398 5 H s 51 -0.749543 12 H s + 52 0.743920 12 H s 23 -0.719276 5 H s + 35 -0.617542 7 H s 30 0.549805 6 C s + 37 -0.521693 8 H s 6 -0.503962 1 C s + 31 0.491928 6 C px 16 -0.378223 2 C px + + Vector 46 Occ=0.000000D+00 E= 1.146985D+00 + MO Center= -1.1D-01, 4.9D-01, -3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.031222 10 C py 52 -0.963079 12 H s + 17 0.714435 2 C py 16 -0.628192 2 C px + 6 -0.614051 1 C s 46 0.595771 10 C px + 50 -0.597149 11 H s 24 0.591805 5 H s + 31 -0.573784 6 C px 38 0.529386 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164020D+00 + MO Center= -7.2D-03, -2.9D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.606885 2 C px 30 -1.580626 6 C s + 31 1.372531 6 C px 17 -1.277939 2 C py + 18 1.136644 2 C pz 45 0.863011 10 C s + 8 0.781762 1 C py 35 -0.720719 7 H s + 15 0.636786 2 C s 12 -0.633143 2 C px + + Vector 48 Occ=0.000000D+00 E= 1.429047D+00 + MO Center= 5.0D-01, -3.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.334335 6 C s 26 -1.262460 6 C s + 11 -0.926869 2 C s 15 0.880146 2 C s + 16 -0.847492 2 C px 37 -0.627445 8 H s + 35 -0.600159 7 H s 2 -0.549211 1 C s + 45 0.544091 10 C s 41 -0.528152 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.516742D+00 + MO Center= 6.6D-01, -4.5D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.084510 2 C py 32 -2.265960 6 C py + 16 2.243499 2 C px 45 -1.601143 10 C s + 31 -1.444703 6 C px 18 -1.344977 2 C pz + 6 1.303371 1 C s 33 1.043642 6 C pz + 7 0.823471 1 C px 35 -0.823028 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.752948D+00 + MO Center= 4.3D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.624266 6 C s 6 -2.195107 1 C s + 16 -1.828225 2 C px 45 -1.766024 10 C s + 15 -1.640369 2 C s 26 -1.283279 6 C s + 2 0.985539 1 C s 41 0.971861 10 C s + 31 -0.828606 6 C px 32 0.734607 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.903984D+00 + MO Center= 1.4D-01, -6.5D-03, 3.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.101853 2 C s 45 -2.936704 10 C s + 30 -2.388415 6 C s 6 -2.249024 1 C s + 11 -1.651768 2 C s 41 1.039416 10 C s + 2 0.784184 1 C s 31 0.645825 6 C px + 47 0.563783 10 C py 7 -0.546934 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.044279D+00 + MO Center= -5.8D-01, 7.9D-02, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.260628 1 C s 45 -3.843340 10 C s + 17 2.179887 2 C py 16 1.652810 2 C px + 2 -1.555571 1 C s 41 1.439343 10 C s + 18 -0.872180 2 C pz 7 0.797563 1 C px + 32 -0.793592 6 C py 47 0.761258 10 C py center of mass -------------- - x = -0.01186080 y = 0.05234295 z = 0.05603139 + x = 0.16353448 y = -0.24008718 z = 0.11498952 moments of inertia (a.u.) ------------------ - 200.506339654608 -4.052350189944 18.679293227920 - -4.052350189944 213.806343818665 0.104423395645 - 18.679293227920 0.104423395645 387.782536928231 + 209.206052151771 -23.149874728474 -22.070732772467 + -23.149874728474 248.596156643021 74.737229810182 + -22.070732772467 74.737229810182 340.147341930629 Multipole analysis of the density --------------------------------- @@ -134131,19 +229755,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.023150 0.201932 0.201932 -0.427014 - 1 0 1 0 -0.202635 -0.210078 -0.210078 0.217521 - 1 0 0 1 -0.079363 -0.750480 -0.750480 1.421598 + 1 1 0 0 -0.159968 -2.139265 -2.139265 4.118562 + 1 0 1 0 0.045855 3.655222 3.655222 -7.264589 + 1 0 0 1 -0.112436 -1.511154 -1.511154 2.909872 - 2 2 0 0 -18.853214 -75.186666 -75.186666 131.520119 - 2 1 1 0 0.057274 -1.240496 -1.240496 2.538266 - 2 1 0 1 -0.165542 5.863089 5.863089 -11.891719 - 2 0 2 0 -19.202083 -69.934800 -69.934800 120.667517 - 2 0 1 1 -0.169301 0.062149 0.062149 -0.293598 - 2 0 0 2 -20.855775 -16.669712 -16.669712 12.483648 + 2 2 0 0 -19.127301 -71.372303 -71.372303 123.617305 + 2 1 1 0 0.370303 -7.139282 -7.139282 14.648867 + 2 1 0 1 0.057289 -6.723361 -6.723361 13.504010 + 2 0 2 0 -19.448409 -60.084496 -60.084496 100.720583 + 2 0 1 1 -0.564994 23.512681 23.512681 -47.590357 + 2 0 0 2 -20.493847 -30.857731 -30.857731 41.221615 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -134164,28 +229849,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.452714 -1.241806 0.276979 0.000483 -0.001115 -0.000431 - 2 C -0.015572 0.258707 0.168508 0.000113 -0.000171 0.002391 - 3 H -2.754346 -2.225363 -1.530574 -0.000384 -0.000808 -0.000351 - 4 H -4.075512 -0.016832 0.626679 0.001598 -0.000271 -0.000763 - 5 H -2.368226 -2.705990 1.742531 0.000140 -0.001295 -0.001336 - 6 C 2.322799 -1.330473 -0.194894 -0.000212 0.000842 0.001584 - 7 H 2.440002 -2.878308 1.173243 0.000626 0.001064 0.000118 - 8 H 4.058102 -0.213728 -0.092970 0.000333 -0.000679 0.000251 - 9 H 2.149447 -2.123199 -2.096029 -0.006036 0.006943 0.002165 - 10 C 0.106080 2.769685 0.036410 0.000882 -0.000667 -0.000714 - 11 H -1.562504 3.954352 0.110452 0.000562 -0.001256 -0.000790 - 12 H 1.922464 3.689914 -0.233753 0.001897 -0.002588 -0.002123 + 1 C -2.260720 -1.552646 0.366599 -0.000241 0.000763 -0.002154 + 2 C 0.304977 -0.286478 0.279611 -0.000801 0.001389 -0.001140 + 3 H -2.892617 -2.085896 -1.544378 -0.002150 -0.001122 -0.001077 + 4 H -3.692020 -0.265412 1.135358 0.000113 0.000160 -0.001275 + 5 H -2.190065 -3.258260 1.523061 0.001601 0.001785 -0.001325 + 6 C 2.419504 -1.318345 1.158130 -0.000293 0.000309 -0.005615 + 7 H 2.400264 -3.087500 2.176276 -0.002395 0.004187 -0.000587 + 8 H 4.217354 -0.360723 0.912183 -0.000998 0.001822 -0.002446 + 9 H 0.025892 1.454374 -3.141908 0.005442 -0.015198 0.006654 + 10 C 0.379064 2.126322 -1.214060 -0.000877 0.001733 0.001994 + 11 H -1.039741 3.486566 -0.538715 0.001243 0.002781 0.007107 + 12 H 2.232546 3.039151 -1.153689 -0.000643 0.001391 -0.000133 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 2 - neb: final energy -156.37090903036551 + neb: final energy -156.36920422151192 neb: running bead 3 NWChem DFT Module @@ -134195,6 +229880,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -134211,9 +229906,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -134242,7 +229937,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -134254,315 +229949,569 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 950.7 - Time prior to 1st pass: 950.7 + Time after variat. SCF: 149.8 + Time prior to 1st pass: 149.8 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.929D+05 #integrals = 8.787D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3609463344 -2.76D+02 1.00D-04 2.45D-05 951.4 - d= 0,ls=0.0,diis 2 -156.3609523844 -6.05D-06 1.65D-05 2.32D-07 951.7 - d= 0,ls=0.0,diis 3 -156.3609524330 -4.87D-08 6.03D-06 1.45D-07 952.0 - d= 0,ls=0.0,diis 4 -156.3609524506 -1.75D-08 1.94D-06 9.81D-09 952.3 - d= 0,ls=0.0,diis 5 -156.3609524515 -9.69D-10 7.89D-07 2.81D-09 952.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3609524519 -3.69D-10 1.14D-07 2.25D-11 952.9 - d= 0,ls=0.0,diis 7 -156.3609524519 -4.04D-12 2.26D-08 3.32D-13 953.2 + d= 0,ls=0.0,diis 1 -156.3711527557 -2.76D+02 2.75D-05 1.50D-06 149.8 + d= 0,ls=0.0,diis 2 -156.3711530598 -3.04D-07 7.54D-06 6.18D-08 149.9 - Total DFT energy = -156.360952451909 - One electron energy = -446.188014954508 - Coulomb energy = 194.370298764919 - Exchange-Corr. energy = -24.603252128374 - Nuclear repulsion energy = 120.060015866055 + Total DFT energy = -156.371153059807 + One electron energy = -445.413964110967 + Coulomb energy = 193.979550606864 + Exchange-Corr. energy = -24.599321971266 + Nuclear repulsion energy = 119.662582415562 - Numeric. integr. density = 31.999979492953 + Numeric. integr. density = 31.999991105651 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009807D+01 - MO Center= 5.0D-02, 1.5D+00, 1.7D-02, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.012786D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985203 10 C s + 10 0.985422 2 C s 11 0.110136 2 C s + 15 -0.095793 2 C s 30 0.033396 6 C s + 1 -0.025037 1 C s - Vector 5 Occ=2.000000D+00 E=-8.093931D-01 - MO Center= 5.3D-02, 5.1D-02, 4.3D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011368D+01 + MO Center= -1.2D+00, -8.0D-01, 1.9D-01, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.341350 2 C s 30 0.252292 6 C s - 6 0.222030 1 C s 45 0.184405 10 C s - 11 0.168275 2 C s 10 -0.162142 2 C s + 1 0.980878 1 C s 2 0.112202 1 C s + 40 -0.101478 10 C s 6 -0.095107 1 C s - Vector 6 Occ=2.000000D+00 E=-6.919103D-01 - MO Center= -5.0D-01, -5.4D-01, 7.9D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011110D+01 + MO Center= 1.9D-01, 1.1D+00, -6.4D-01, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.536143 1 C s 30 -0.354321 6 C s - 1 -0.175755 1 C s 2 0.166352 1 C s + 40 0.980784 10 C s 41 0.111802 10 C s + 1 0.100198 1 C s 45 -0.093250 10 C s - Vector 7 Occ=2.000000D+00 E=-6.769795D-01 - MO Center= 3.5D-01, 3.8D-01, 2.1D-04, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.009994D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.413526 10 C s 30 0.400449 6 C s - 13 -0.193934 2 C py 41 -0.169239 10 C s - 40 0.161726 10 C s + 25 0.985130 6 C s 26 0.106538 6 C s + 30 -0.081403 6 C s 15 0.025532 2 C s - Vector 8 Occ=2.000000D+00 E=-5.173983D-01 - MO Center= 3.8D-02, 4.3D-01, 4.1D-02, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.054857D-01 + MO Center= 1.2D-01, -1.2D-01, 5.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477002 2 C s 45 -0.285425 10 C s - 43 -0.203994 10 C py 30 -0.202234 6 C s - 6 -0.186606 1 C s + 15 0.332605 2 C s 45 0.244804 10 C s + 6 0.232992 1 C s 30 0.196185 6 C s + 11 0.171333 2 C s 10 -0.162312 2 C s + 26 0.112536 6 C s 40 -0.102541 10 C s + 25 -0.101889 6 C s 41 0.101682 10 C s - Vector 9 Occ=2.000000D+00 E=-4.528327D-01 - MO Center= 4.5D-02, 3.4D-01, 6.5D-02, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.907420D-01 + MO Center= -5.5D-01, -6.3D-02, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.252695 10 C px 12 0.191099 2 C px - 28 0.186760 6 C py 46 0.162944 10 C px - 49 -0.158372 11 H s + 6 0.502992 1 C s 45 -0.415630 10 C s + 1 -0.164614 1 C s 2 0.155654 1 C s + 40 0.135654 10 C s 41 -0.127519 10 C s + 13 -0.100487 2 C py 23 0.099994 5 H s + 12 -0.098412 2 C px 19 0.093118 3 H s - Vector 10 Occ=2.000000D+00 E=-4.445209D-01 - MO Center= 3.0D-03, 1.1D-01, 9.1D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787002D-01 + MO Center= 4.9D-01, -1.3D-01, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.215106 2 C py 27 0.209790 6 C px - 43 -0.202232 10 C py 3 -0.174640 1 C px - 21 0.152624 4 H s 36 0.151456 8 H s + 30 0.415110 6 C s 45 -0.349126 10 C s + 6 -0.222713 1 C s 26 0.172421 6 C s + 25 -0.163826 6 C s 12 0.152793 2 C px + 40 0.113719 10 C s 41 -0.108841 10 C s + 34 0.096840 7 H s 13 -0.094337 2 C py - Vector 11 Occ=2.000000D+00 E=-4.358089D-01 - MO Center= 7.6D-02, -5.3D-01, -6.4D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.188582D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.255157 6 C pz 5 0.199607 1 C pz - 33 0.181416 6 C pz 38 -0.177392 9 H s - 39 -0.159131 9 H s + 15 0.468744 2 C s 30 -0.281270 6 C s + 45 -0.193846 10 C s 6 -0.186528 1 C s + 27 -0.179067 6 C px 3 0.144561 1 C px + 43 -0.141576 10 C py 11 0.138213 2 C s + 10 -0.134466 2 C s 36 -0.125297 8 H s - Vector 12 Occ=2.000000D+00 E=-3.877220D-01 - MO Center= -4.7D-01, -7.9D-01, -1.2D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.518777D-01 + MO Center= 4.6D-01, -3.1D-01, 2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.306397 1 C pz 9 0.244682 1 C pz - 29 -0.217148 6 C pz 19 -0.209711 3 H s - 20 -0.196811 3 H s 33 -0.174349 6 C pz + 28 0.227995 6 C py 3 -0.169296 1 C px + 34 -0.159080 7 H s 32 0.144932 6 C py + 13 0.142975 2 C py 12 0.137002 2 C px + 36 0.132958 8 H s 35 -0.127163 7 H s + 42 0.127692 10 C px 27 0.117092 6 C px - Vector 13 Occ=2.000000D+00 E=-3.716975D-01 - MO Center= -5.0D-01, -1.3D-02, 2.0D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.439627D-01 + MO Center= 1.7D-01, -1.8D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.276020 1 C py 8 0.217473 1 C py - 42 0.202342 10 C px 23 -0.172147 5 H s - 21 0.170360 4 H s 24 -0.168495 5 H s - 22 0.157265 4 H s 51 0.154594 12 H s - 52 0.151948 12 H s + 27 0.196633 6 C px 4 0.193795 1 C py + 42 -0.177680 10 C px 12 -0.174364 2 C px + 23 -0.153379 5 H s 51 -0.147750 12 H s + 8 0.138498 1 C py 30 0.133537 6 C s + 43 -0.132725 10 C py 46 -0.130861 10 C px - Vector 14 Occ=2.000000D+00 E=-3.616310D-01 - MO Center= 6.3D-01, -3.0D-01, 8.1D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.337063D-01 + MO Center= -4.7D-01, 2.7D-01, -3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.264667 6 C py 13 -0.237958 2 C py - 32 0.212912 6 C py 43 0.209160 10 C py - 36 0.183624 8 H s 37 0.183715 8 H s - 35 -0.159285 7 H s 34 -0.150819 7 H s + 44 0.224757 10 C pz 5 0.181075 1 C pz + 48 0.163594 10 C pz 38 -0.161929 9 H s + 39 -0.145621 9 H s 4 0.136698 1 C py + 43 0.134430 10 C py 9 0.132452 1 C pz + 49 0.130146 11 H s 21 0.128137 4 H s - Vector 15 Occ=2.000000D+00 E=-3.301797D-01 - MO Center= 4.3D-02, 2.2D-01, 4.9D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.863492D-01 + MO Center= -8.0D-01, 6.8D-02, -3.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.291742 2 C px 3 -0.224360 1 C px - 27 -0.219917 6 C px 16 0.205758 2 C px - 7 -0.184884 1 C px 31 -0.173464 6 C px - 42 -0.169810 10 C px 50 0.163678 11 H s + 5 0.266705 1 C pz 9 0.213245 1 C pz + 44 -0.203206 10 C pz 19 -0.185620 3 H s + 20 -0.170785 3 H s 48 -0.162084 10 C pz + 38 0.157901 9 H s 43 -0.152425 10 C py + 21 0.151355 4 H s 49 -0.142919 11 H s - Vector 16 Occ=2.000000D+00 E=-2.371158D-01 - MO Center= 2.6D-02, 6.8D-01, 5.0D-02, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.699207D-01 + MO Center= -2.7D-01, -4.9D-01, 2.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.371668 10 C pz 44 0.345417 10 C pz - 18 0.318925 2 C pz 14 0.307325 2 C pz + 4 0.209846 1 C py 23 -0.195559 5 H s + 24 -0.183798 5 H s 27 -0.181410 6 C px + 8 0.169733 1 C py 42 0.165789 10 C px + 3 -0.152611 1 C px 5 -0.145424 1 C pz + 36 -0.140739 8 H s 37 -0.138187 8 H s - Vector 17 Occ=0.000000D+00 E= 3.289226D-02 - MO Center= -3.8D-02, 5.6D-01, 5.0D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.621912D-01 + MO Center= 2.0D-01, 4.5D-01, -2.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.618056 2 C pz 48 -0.619034 10 C pz - 20 0.406592 3 H s 14 0.371416 2 C pz - 39 0.356452 9 H s 44 -0.326509 10 C pz - 6 -0.161255 1 C s + 42 0.257827 10 C px 12 -0.231872 2 C px + 46 0.215498 10 C px 3 0.179147 1 C px + 51 0.169972 12 H s 27 0.167057 6 C px + 52 0.166071 12 H s 16 -0.144648 2 C px + 50 -0.143901 11 H s 7 0.137668 1 C px - Vector 18 Occ=0.000000D+00 E= 1.173520D-01 - MO Center= 5.4D-02, -4.4D-01, 9.4D-03, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.337327D-01 + MO Center= 2.9D-01, -2.1D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.244492 1 C s 30 1.183030 6 C s - 24 -0.734289 5 H s 35 -0.662746 7 H s - 39 -0.638639 9 H s 37 -0.620482 8 H s - 22 -0.606924 4 H s 45 0.586377 10 C s - 20 -0.577361 3 H s 52 -0.561157 12 H s + 13 0.245057 2 C py 43 -0.216316 10 C py + 3 -0.184127 1 C px 17 0.169134 2 C py + 47 -0.166808 10 C py 35 0.160529 7 H s + 4 -0.159430 1 C py 44 0.158701 10 C pz + 28 -0.150559 6 C py 34 0.145711 7 H s - Vector 19 Occ=0.000000D+00 E= 1.591933D-01 - MO Center= 4.4D-01, -2.3D-01, 1.2D-01, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.410565D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.947967 8 H s 35 -0.723248 7 H s - 22 0.710901 4 H s 32 -0.706608 6 C py - 8 -0.692311 1 C py 52 0.686404 12 H s - 24 -0.652445 5 H s 39 -0.566457 9 H s - 45 -0.493495 10 C s 31 -0.486296 6 C px + 33 0.330995 6 C pz 29 0.304739 6 C pz + 18 0.278162 2 C pz 14 0.268938 2 C pz + 32 0.181371 6 C py 28 0.170278 6 C py + 13 0.144161 2 C py 17 0.141877 2 C py + 39 0.132081 9 H s 20 0.127883 3 H s - Vector 20 Occ=0.000000D+00 E= 1.693946D-01 - MO Center= -3.7D-01, 6.7D-01, 1.1D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.666527D-02 + MO Center= 5.2D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.162936 11 H s 46 0.782710 10 C px - 22 0.728524 4 H s 52 -0.697992 12 H s - 7 0.662165 1 C px 35 0.505187 7 H s - 31 0.407405 6 C px 24 -0.383564 5 H s - 33 -0.367188 6 C pz 16 0.361319 2 C px + 33 -0.553758 6 C pz 18 0.528914 2 C pz + 20 0.327166 3 H s 14 0.324345 2 C pz + 32 -0.313616 6 C py 17 0.303939 2 C py + 39 0.297332 9 H s 29 -0.292326 6 C pz + 22 -0.216150 4 H s 50 -0.202189 11 H s - Vector 21 Occ=0.000000D+00 E= 1.789648D-01 - MO Center= -1.3D-01, 7.3D-02, -2.3D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.187877D-01 + MO Center= -2.2D-01, 5.0D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.046226 10 C s 52 -0.889454 12 H s - 20 0.802711 3 H s 39 0.753051 9 H s - 22 0.682834 4 H s 6 -0.646594 1 C s - 33 0.613071 6 C pz 9 0.590010 1 C pz - 35 -0.581212 7 H s 24 -0.533534 5 H s + 6 1.248964 1 C s 45 1.215674 10 C s + 52 -0.666368 12 H s 22 -0.662867 4 H s + 24 -0.654717 5 H s 30 0.646675 6 C s + 50 -0.636712 11 H s 20 -0.625650 3 H s + 39 -0.628756 9 H s 37 -0.543427 8 H s - Vector 22 Occ=0.000000D+00 E= 1.838047D-01 - MO Center= -1.2D-01, -8.7D-01, -1.4D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.568509D-01 + MO Center= -8.0D-02, 2.0D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.744718 1 C s 30 -1.584060 6 C s - 39 1.026283 9 H s 24 -0.905861 5 H s - 20 -0.779429 3 H s 22 -0.667950 4 H s - 37 0.665559 8 H s 35 0.529691 7 H s - 33 0.354029 6 C pz 16 0.310518 2 C px + 52 0.858710 12 H s 46 -0.800143 10 C px + 24 0.747353 5 H s 50 -0.687165 11 H s + 22 -0.649955 4 H s 39 -0.640406 9 H s + 37 0.571414 8 H s 20 -0.517584 3 H s + 8 0.483947 1 C py 30 -0.439129 6 C s - Vector 23 Occ=0.000000D+00 E= 2.039916D-01 - MO Center= 8.0D-02, 2.1D-01, 9.6D-02, r^2= 6.0D+00 + Vector 20 Occ=0.000000D+00 E= 1.679213D-01 + MO Center= 5.1D-01, -5.6D-01, 4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.388650 10 C s 50 -0.922764 11 H s - 30 -0.885953 6 C s 37 0.707015 8 H s - 35 0.700236 7 H s 52 -0.698815 12 H s - 9 -0.694622 1 C pz 20 -0.658010 3 H s - 33 -0.646016 6 C pz 24 0.603968 5 H s + 35 1.038272 7 H s 37 -0.894322 8 H s + 32 0.680738 6 C py 24 0.676219 5 H s + 8 0.587157 1 C py 52 -0.445985 12 H s + 6 0.437574 1 C s 45 -0.423199 10 C s + 22 -0.411548 4 H s 50 0.404443 11 H s - Vector 24 Occ=0.000000D+00 E= 2.085315D-01 - MO Center= -2.2D-01, -9.4D-01, -1.9D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.836161D-01 + MO Center= -6.8D-01, 7.5D-02, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.139474 3 H s 9 0.976022 1 C pz - 39 -0.922099 9 H s 35 0.878983 7 H s - 33 -0.839100 6 C pz 24 -0.683877 5 H s - 22 -0.602434 4 H s 37 0.467577 8 H s - 30 -0.462245 6 C s 15 0.336570 2 C s + 6 1.751338 1 C s 45 -1.570044 10 C s + 20 -0.836775 3 H s 24 -0.820057 5 H s + 39 0.804418 9 H s 22 -0.766307 4 H s + 50 0.725647 11 H s 52 0.702412 12 H s + 7 -0.282008 1 C px 47 -0.246431 10 C py - Vector 25 Occ=0.000000D+00 E= 2.333224D-01 - MO Center= 1.6D-02, 5.8D-02, 2.5D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.900758D-01 + MO Center= 2.8D-01, -1.7D-01, -1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.951621 6 C py 22 0.938365 4 H s - 37 -0.922046 8 H s 50 -0.852953 11 H s - 24 -0.816445 5 H s 35 0.805215 7 H s - 8 -0.769863 1 C py 46 -0.656366 10 C px - 52 0.651625 12 H s 15 -0.583470 2 C s + 30 1.241324 6 C s 39 0.846588 9 H s + 37 -0.800329 8 H s 35 -0.740265 7 H s + 45 -0.711795 10 C s 20 0.624950 3 H s + 22 -0.596383 4 H s 50 -0.563526 11 H s + 48 0.530015 10 C pz 52 0.529827 12 H s - Vector 26 Occ=0.000000D+00 E= 2.579244D-01 - MO Center= -1.1D-01, -3.3D-01, 1.9D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.000231D-01 + MO Center= -4.8D-02, -2.5D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.837130 2 C s 6 -1.142429 1 C s - 31 1.103739 6 C px 30 -1.032752 6 C s - 7 -0.943577 1 C px 45 -0.747593 10 C s - 17 -0.680960 2 C py 8 -0.653724 1 C py - 37 -0.447411 8 H s 47 0.404767 10 C py + 30 1.317017 6 C s 35 -0.820191 7 H s + 22 0.806089 4 H s 9 -0.770973 1 C pz + 20 -0.772655 3 H s 37 -0.683771 8 H s + 45 -0.669922 10 C s 50 0.628688 11 H s + 52 0.546127 12 H s 48 -0.519671 10 C pz - Vector 27 Occ=0.000000D+00 E= 3.443253D-01 - MO Center= 1.4D-01, 2.4D-01, 1.6D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.065985D-01 + MO Center= -7.7D-01, 4.0D-01, -5.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.286884 2 C px 46 -1.453585 10 C px - 30 -1.175031 6 C s 52 1.179894 12 H s - 6 1.045574 1 C s 50 -1.042233 11 H s - 31 0.997010 6 C px 8 0.947624 1 C py - 32 -0.940853 6 C py 7 0.855336 1 C px + 39 -1.048834 9 H s 50 1.051475 11 H s + 20 0.990307 3 H s 22 -0.834950 4 H s + 48 -0.823048 10 C pz 9 0.772356 1 C pz + 47 -0.560254 10 C py 8 0.350866 1 C py + 52 0.254642 12 H s 45 -0.250692 10 C s - Vector 28 Occ=0.000000D+00 E= 4.177083D-01 - MO Center= 3.8D-02, 1.2D+00, 3.6D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353251D-01 + MO Center= 2.3D-01, -1.3D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.079368 2 C py 45 -2.947348 10 C s - 47 2.765869 10 C py 15 2.296779 2 C s - 7 0.892014 1 C px 31 -0.797491 6 C px - 37 0.576593 8 H s 6 0.563842 1 C s - 22 0.528720 4 H s 48 -0.397098 10 C pz + 24 1.040715 5 H s 52 -1.039530 12 H s + 46 0.835579 10 C px 35 -0.781642 7 H s + 37 0.713772 8 H s 8 0.670697 1 C py + 22 -0.608981 4 H s 50 0.558473 11 H s + 45 0.522055 10 C s 32 -0.476687 6 C py - Vector 29 Occ=0.000000D+00 E= 6.526329D-01 - MO Center= -1.1D-01, -4.5D-01, 6.6D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.532662D-01 + MO Center= -2.5D-01, -2.9D-02, -9.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.601920 6 C px 8 0.582475 1 C py - 27 -0.452799 6 C px 43 0.384690 10 C py - 7 -0.370820 1 C px 21 -0.370378 4 H s - 3 0.360065 1 C px 4 -0.351081 1 C py - 36 -0.334730 8 H s 23 0.293223 5 H s + 15 2.859778 2 C s 6 -1.117499 1 C s + 45 -1.067828 10 C s 7 -0.990024 1 C px + 47 0.951764 10 C py 30 -0.728358 6 C s + 16 -0.604110 2 C px 8 -0.531855 1 C py + 48 -0.411426 10 C pz 18 -0.361633 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.453735D-01 + MO Center= 2.9D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.789899 2 C py 16 1.322828 2 C px + 7 1.280911 1 C px 32 -1.193428 6 C py + 45 -1.176560 10 C s 37 1.143385 8 H s + 47 1.130580 10 C py 6 1.114242 1 C s + 35 -1.091186 7 H s 18 -0.782858 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.330723D-01 + MO Center= 1.1D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.905871 6 C s 16 -2.591126 2 C px + 31 -2.419124 6 C px 15 -2.321642 2 C s + 17 1.244878 2 C py 32 1.175001 6 C py + 18 -1.166715 2 C pz 33 -1.006304 6 C pz + 8 -0.851720 1 C py 46 0.815299 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.503015D-01 + MO Center= -3.9D-01, 8.1D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.590405 10 C px 8 0.564423 1 C py + 42 0.457480 10 C px 4 -0.447160 1 C py + 9 -0.374682 1 C pz 23 0.368345 5 H s + 51 0.353878 12 H s 47 -0.326357 10 C py + 27 -0.310272 6 C px 15 -0.288193 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.905689D-01 + MO Center= -3.5D-01, -5.4D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.071338 1 C px 3 -0.699287 1 C px + 16 0.607662 2 C px 32 -0.581994 6 C py + 46 -0.454396 10 C px 31 -0.409895 6 C px + 48 -0.360426 10 C pz 6 0.346603 1 C s + 27 0.308791 6 C px 34 -0.288636 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.028631D-01 + MO Center= 3.9D-01, -4.6D-02, 3.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.805100 10 C py 29 -0.596647 6 C pz + 9 0.564865 1 C pz 33 0.536092 6 C pz + 43 -0.448042 10 C py 14 -0.390274 2 C pz + 17 0.366104 2 C py 16 -0.340850 2 C px + 49 -0.285064 11 H s 5 -0.266602 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.157786D-01 + MO Center= 1.7D-01, 2.2D-01, -4.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.710285 10 C py 16 0.702681 2 C px + 48 0.670172 10 C pz 8 0.605659 1 C py + 15 -0.605463 2 C s 43 0.503420 10 C py + 7 0.493476 1 C px 44 -0.478195 10 C pz + 30 -0.431546 6 C s 18 0.424269 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.677034D-01 + MO Center= -3.4D-01, 1.3D-01, -8.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.912873 10 C pz 9 -0.787972 1 C pz + 8 -0.576588 1 C py 44 -0.567934 10 C pz + 47 0.563000 10 C py 5 0.476520 1 C pz + 19 -0.345982 3 H s 38 0.340753 9 H s + 4 0.330507 1 C py 21 0.308726 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.139809D-01 + MO Center= 6.4D-01, -2.9D-01, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.746418 6 C pz 29 -0.657745 6 C pz + 32 0.518982 6 C py 17 -0.499900 2 C py + 28 -0.460174 6 C py 16 0.431764 2 C px + 48 -0.406247 10 C pz 30 -0.386485 6 C s + 14 0.336711 2 C pz 9 -0.285554 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.425192D-01 + MO Center= 3.2D-01, -1.4D-01, 1.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.850845 2 C py 16 0.731846 2 C px + 47 0.681645 10 C py 13 -0.642711 2 C py + 8 0.511388 1 C py 48 -0.500713 10 C pz + 34 0.483203 7 H s 7 0.442352 1 C px + 30 -0.418122 6 C s 51 -0.362956 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.509857D-01 + MO Center= 9.5D-01, -5.1D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.646411 1 C px 36 -0.649272 8 H s + 12 -0.564022 2 C px 31 0.521548 6 C px + 30 0.502053 6 C s 34 -0.456646 7 H s + 17 0.447427 2 C py 27 -0.431255 6 C px + 16 0.393660 2 C px 46 0.369730 10 C px + + Vector 37 Occ=0.000000D+00 E= 8.865999D-01 + MO Center= -8.0D-02, -2.0D-01, 1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.526892 2 C pz 16 1.180552 2 C px + 30 -1.061455 6 C s 9 -1.046942 1 C pz + 46 -0.760557 10 C px 45 0.745298 10 C s + 6 0.632795 1 C s 14 -0.594701 2 C pz + 20 -0.475705 3 H s 17 -0.463715 2 C py + + Vector 38 Occ=0.000000D+00 E= 9.336873D-01 + MO Center= -1.7D-01, -2.4D-02, -8.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.181523 1 C py 16 1.182674 2 C px + 17 -1.068628 2 C py 48 0.972882 10 C pz + 30 -0.869391 6 C s 46 -0.850019 10 C px + 9 0.740749 1 C pz 22 -0.710536 4 H s + 47 0.704730 10 C py 50 -0.702315 11 H s + + Vector 39 Occ=0.000000D+00 E= 9.745324D-01 + MO Center= -6.1D-01, 7.3D-02, -3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.948180 2 C px 30 -0.805521 6 C s + 18 0.641665 2 C pz 19 0.522135 3 H s + 8 0.493596 1 C py 20 -0.494336 3 H s + 38 0.491835 9 H s 17 -0.480295 2 C py + 21 0.479482 4 H s 49 0.459688 11 H s + + Vector 40 Occ=0.000000D+00 E= 9.939189D-01 + MO Center= 1.7D-01, 1.0D-02, -4.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.389687 10 C px 17 -1.032373 2 C py + 16 -0.881063 2 C px 52 -0.862107 12 H s + 8 0.805602 1 C py 9 -0.775591 1 C pz + 6 -0.761085 1 C s 24 0.731283 5 H s + 37 -0.701361 8 H s 35 0.675765 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042139D+00 + MO Center= -6.0D-01, 1.4D-02, -3.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.805931 3 H s 18 0.696723 2 C pz + 19 -0.624926 3 H s 39 0.558504 9 H s + 50 -0.559296 11 H s 21 0.510118 4 H s + 38 -0.497689 9 H s 49 0.496509 11 H s + 37 -0.486763 8 H s 22 -0.483417 4 H s + + Vector 42 Occ=0.000000D+00 E= 1.054801D+00 + MO Center= 6.9D-01, -4.7D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.401427 6 C py 35 1.246713 7 H s + 37 -1.225166 8 H s 31 0.874487 6 C px + 46 -0.786852 10 C px 22 0.735479 4 H s + 28 -0.694124 6 C py 8 -0.588319 1 C py + 33 -0.550532 6 C pz 52 0.547816 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.081693D+00 + MO Center= -6.5D-01, 3.6D-01, -7.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.113302 9 H s 20 -0.952684 3 H s + 50 -0.825150 11 H s 22 0.756742 4 H s + 38 -0.720393 9 H s 19 0.564072 3 H s + 9 -0.518865 1 C pz 48 0.516399 10 C pz + 49 0.492680 11 H s 44 -0.435683 10 C pz + + Vector 44 Occ=0.000000D+00 E= 1.088892D+00 + MO Center= -3.4D-01, -2.8D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.847439 5 H s 24 -0.654928 5 H s + 51 -0.621913 12 H s 32 -0.591957 6 C py + 46 0.496393 10 C px 31 -0.488269 6 C px + 17 -0.468566 2 C py 16 -0.417625 2 C px + 49 0.419510 11 H s 21 -0.402067 4 H s + + Vector 45 Occ=0.000000D+00 E= 1.114401D+00 + MO Center= 3.0D-01, -8.9D-02, 9.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.957363 5 H s 52 0.851943 12 H s + 51 -0.798206 12 H s 23 -0.683805 5 H s + 35 -0.626241 7 H s 37 -0.589154 8 H s + 31 0.569086 6 C px 30 0.488008 6 C s + 6 -0.457904 1 C s 27 -0.382305 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147989D+00 + MO Center= -4.2D-01, 4.5D-01, -4.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.941124 10 C py 52 -0.918292 12 H s + 24 0.687371 5 H s 8 0.659716 1 C py + 46 0.609405 10 C px 6 -0.590656 1 C s + 50 -0.580879 11 H s 38 0.520358 9 H s + 49 0.521858 11 H s 39 -0.480029 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.164383D+00 + MO Center= 1.2D-01, -2.7D-01, 2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.691844 2 C px 30 -1.631814 6 C s + 31 1.417502 6 C px 17 -1.356495 2 C py + 18 1.225259 2 C pz 45 0.789988 10 C s + 35 -0.742440 7 H s 8 0.694704 1 C py + 37 -0.676777 8 H s 15 0.673130 2 C s + + Vector 48 Occ=0.000000D+00 E= 1.427237D+00 + MO Center= 4.9D-01, -3.3D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.316499 6 C s 26 -1.257513 6 C s + 11 -0.927298 2 C s 15 0.885541 2 C s + 16 -0.832276 2 C px 37 -0.623358 8 H s + 35 -0.596801 7 H s 45 0.548456 10 C s + 2 -0.544651 1 C s 41 -0.536958 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.515909D+00 + MO Center= 6.5D-01, -4.4D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.080459 2 C py 32 -2.258034 6 C py + 16 2.230438 2 C px 45 -1.557868 10 C s + 31 -1.425961 6 C px 18 -1.341376 2 C pz + 6 1.299737 1 C s 33 1.028684 6 C pz + 7 0.829688 1 C px 35 -0.812658 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.749744D+00 + MO Center= 4.4D-01, -2.5D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.668287 6 C s 6 -2.128162 1 C s + 16 -1.825383 2 C px 45 -1.778646 10 C s + 15 -1.703340 2 C s 26 -1.293511 6 C s + 41 0.968846 10 C s 2 0.962106 1 C s + 31 -0.849279 6 C px 32 0.703826 6 C py + + Vector 51 Occ=0.000000D+00 E= 1.907375D+00 + MO Center= 1.0D-01, -3.3D-02, 3.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.044830 2 C s 45 -2.873720 10 C s + 6 -2.395056 1 C s 30 -2.301216 6 C s + 11 -1.643996 2 C s 41 1.017345 10 C s + 2 0.838718 1 C s 31 0.618449 6 C px + 7 -0.570652 1 C px 47 0.526476 10 C py + + Vector 52 Occ=0.000000D+00 E= 2.040618D+00 + MO Center= -5.7D-01, 1.0D-01, -2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.197029 1 C s 45 -3.894183 10 C s + 17 2.178861 2 C py 16 1.630543 2 C px + 2 -1.542313 1 C s 41 1.451323 10 C s + 18 -0.905664 2 C pz 32 -0.822093 6 C py + 7 0.778584 1 C px 47 0.743684 10 C py center of mass -------------- - x = -0.02858959 y = 0.07482089 z = 0.11235204 + x = 0.16414755 y = -0.23859468 z = 0.11109705 moments of inertia (a.u.) ------------------ - 198.705584270748 -8.461289203447 17.307355277268 - -8.461289203447 211.602982781231 3.446464610036 - 17.307355277268 3.446464610036 383.208383659109 + 210.873793855164 -22.917767380578 -22.405892602895 + -22.917767380578 249.863397639693 76.048965823663 + -22.405892602895 76.048965823663 340.686203290551 Multipole analysis of the density --------------------------------- @@ -134571,19 +230520,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.036869 0.478282 0.478282 -0.993434 - 1 0 1 0 -0.204084 -0.605321 -0.605321 1.006558 - 1 0 0 1 -0.135846 -1.533855 -1.533855 2.931865 + 1 1 0 0 -0.159027 -2.142369 -2.142369 4.125710 + 1 0 1 0 0.046241 3.617089 3.617089 -7.187938 + 1 0 0 1 -0.120834 -1.439126 -1.439126 2.757418 - 2 2 0 0 -18.871855 -74.322435 -74.322435 129.773014 - 2 1 1 0 0.154284 -2.669398 -2.669398 5.493080 - 2 1 0 1 -0.071880 5.480402 5.480402 -11.032684 - 2 0 2 0 -19.406142 -69.254641 -69.254641 119.103141 - 2 0 1 1 -0.404326 1.064828 1.064828 -2.533982 - 2 0 0 2 -20.854538 -16.828097 -16.828097 12.801657 + 2 2 0 0 -19.104230 -71.406547 -71.406547 123.708865 + 2 1 1 0 0.327757 -7.051558 -7.051558 14.430872 + 2 1 0 1 0.081520 -6.815982 -6.815982 13.713483 + 2 0 2 0 -19.419518 -60.265724 -60.265724 101.111930 + 2 0 1 1 -0.646554 23.914576 23.914576 -48.475706 + 2 0 0 2 -20.486821 -31.211151 -31.211151 41.935480 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -134604,28 +230614,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.451792 -1.269788 0.318441 0.001301 -0.002485 -0.002231 - 2 C -0.042596 0.284435 0.332847 0.001227 -0.001448 0.001136 - 3 H -2.801474 -2.049006 -1.586177 -0.002208 -0.002743 -0.001991 - 4 H -4.064594 -0.101161 0.838928 0.004249 0.000434 -0.001362 - 5 H -2.314806 -2.900614 1.592165 0.000645 -0.002701 -0.002197 - 6 C 2.298875 -1.258123 -0.120841 0.000793 -0.000356 0.004116 - 7 H 2.365619 -3.018583 0.972498 0.001466 -0.000093 0.006173 - 8 H 4.057100 -0.207875 0.164229 0.001842 -0.001080 -0.000007 - 9 H 1.993031 -1.532925 -2.147543 -0.017378 0.019939 0.004619 - 10 C 0.094455 2.777693 0.031272 0.002302 -0.002201 -0.004905 - 11 H -1.558064 3.977271 0.034706 0.001714 -0.003242 0.000333 - 12 H 1.936098 3.634150 -0.307252 0.004047 -0.004023 -0.003684 + 1 C -2.258795 -1.553644 0.370951 -0.000272 0.000649 -0.001244 + 2 C 0.308243 -0.288909 0.270672 -0.000590 0.001125 0.000455 + 3 H -2.880520 -2.077710 -1.544089 -0.001155 -0.000511 -0.000839 + 4 H -3.691880 -0.265065 1.137185 -0.000384 0.000200 -0.001129 + 5 H -2.198543 -3.263440 1.524730 0.001022 0.001136 -0.000979 + 6 C 2.420774 -1.315768 1.170382 -0.000052 0.000353 -0.002989 + 7 H 2.416061 -3.103155 2.164497 -0.001242 0.002170 -0.000830 + 8 H 4.222970 -0.367151 0.915936 -0.000702 0.001472 -0.002390 + 9 H 0.002431 1.544761 -3.185067 0.003121 -0.009723 0.004479 + 10 C 0.377167 2.128251 -1.232571 -0.000252 0.000720 0.001818 + 11 H -1.056855 3.478221 -0.579205 0.000843 0.001489 0.003558 + 12 H 2.227717 3.046016 -1.153168 -0.000338 0.000920 0.000090 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 3 - neb: final energy -156.36095245190882 + neb: final energy -156.37115305980660 neb: running bead 4 NWChem DFT Module @@ -134635,6 +230645,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -134651,9 +230671,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -134682,7 +230702,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -134694,317 +230714,570 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 953.8 - Time prior to 1st pass: 953.8 + Time after variat. SCF: 150.2 + Time prior to 1st pass: 150.2 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.941D+05 #integrals = 8.817D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3224823294 -2.77D+02 1.39D-04 3.53D-05 954.4 - d= 0,ls=0.0,diis 2 -156.3224898765 -7.55D-06 4.54D-05 1.65D-06 954.7 - d= 0,ls=0.0,diis 3 -156.3224898041 7.24D-08 2.43D-05 2.54D-06 955.0 - d= 0,ls=0.0,diis 4 -156.3224901308 -3.27D-07 4.83D-06 8.93D-08 955.3 - d= 0,ls=0.0,diis 5 -156.3224901414 -1.06D-08 1.54D-06 6.48D-09 955.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3224901423 -9.16D-10 3.04D-07 1.59D-10 955.9 - d= 0,ls=0.0,diis 7 -156.3224901423 -2.56D-11 1.30D-07 1.35D-11 956.2 + d= 0,ls=0.0,diis 1 -156.3722178390 -2.76D+02 4.12D-05 3.03D-06 150.2 + d= 0,ls=0.0,diis 2 -156.3722182831 -4.44D-07 1.88D-05 4.27D-07 150.2 + d= 0,ls=0.0,diis 3 -156.3722182599 2.31D-08 1.09D-05 6.18D-07 150.3 + d= 0,ls=0.0,diis 4 -156.3722183377 -7.78D-08 1.97D-06 1.73D-08 150.3 - Total DFT energy = -156.322490142305 - One electron energy = -447.013751445555 - Coulomb energy = 194.756833777133 - Exchange-Corr. energy = -24.588556981271 - Nuclear repulsion energy = 120.522984507388 + Total DFT energy = -156.372218337716 + One electron energy = -444.971965847755 + Coulomb energy = 193.755191510717 + Exchange-Corr. energy = -24.593976092504 + Nuclear repulsion energy = 119.438532091826 - Numeric. integr. density = 32.000017407816 + Numeric. integr. density = 31.999998598973 - Total iterative time = 2.4s + Total iterative time = 0.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009328D+01 - MO Center= 4.2D-02, 1.5D+00, -2.3D-02, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012909D+01 + MO Center= 1.6D-01, -1.5D-01, 1.4D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985407 10 C s + 10 0.985490 2 C s 11 0.110042 2 C s + 15 -0.095242 2 C s 30 0.033102 6 C s - Vector 5 Occ=2.000000D+00 E=-8.215584D-01 - MO Center= 1.1D-01, 5.4D-02, 2.3D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011341D+01 + MO Center= -1.2D+00, -7.7D-01, 1.8D-01, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.371069 2 C s 30 0.254301 6 C s - 6 0.192765 1 C s 10 -0.163861 2 C s - 11 0.162804 2 C s 45 0.160708 10 C s + 1 0.973964 1 C s 40 -0.154964 10 C s + 2 0.111524 1 C s 6 -0.094765 1 C s - Vector 6 Occ=2.000000D+00 E=-6.958982D-01 - MO Center= -6.5D-01, -5.0D-01, 1.1D-01, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011174D+01 + MO Center= 1.6D-01, 1.1D+00, -6.4D-01, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.558708 1 C s 30 -0.301776 6 C s - 1 -0.182666 1 C s 2 0.172656 1 C s + 40 0.973770 10 C s 1 0.153757 1 C s + 41 0.110793 10 C s 45 -0.091811 10 C s - Vector 7 Occ=2.000000D+00 E=-6.732474D-01 - MO Center= 3.6D-01, 4.7D-01, 2.0D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010081D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.423243 10 C s 30 0.400871 6 C s - 13 -0.197175 2 C py 41 -0.170467 10 C s - 40 0.163963 10 C s + 25 0.985115 6 C s 26 0.106480 6 C s + 30 -0.081088 6 C s 15 0.025307 2 C s - Vector 8 Occ=2.000000D+00 E=-5.182947D-01 - MO Center= 2.1D-01, 2.8D-01, 6.8D-02, r^2= 3.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.040471D-01 + MO Center= 1.2D-01, -1.2D-01, 6.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.477711 2 C s 45 -0.285558 10 C s - 30 -0.246429 6 C s 43 -0.185632 10 C py - 6 -0.182121 1 C s 27 -0.165302 6 C px + 15 0.333152 2 C s 45 0.241853 10 C s + 6 0.236890 1 C s 30 0.197264 6 C s + 11 0.171437 2 C s 10 -0.162121 2 C s + 26 0.112932 6 C s 25 -0.102262 6 C s + 40 -0.101340 10 C s 41 0.100691 10 C s - Vector 9 Occ=2.000000D+00 E=-4.651832D-01 - MO Center= 2.1D-01, -1.8D-01, 9.7D-03, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.903431D-01 + MO Center= -5.3D-01, -2.0D-02, -1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.179034 10 C px 28 0.165337 6 C py - 29 -0.165932 6 C pz 12 0.156089 2 C px - 34 -0.155254 7 H s + 6 0.495028 1 C s 45 -0.424724 10 C s + 1 -0.162196 1 C s 2 0.153418 1 C s + 40 0.138813 10 C s 41 -0.130696 10 C s + 13 -0.101005 2 C py 23 0.098460 5 H s + 12 -0.095375 2 C px 19 0.091958 3 H s - Vector 10 Occ=2.000000D+00 E=-4.458359D-01 - MO Center= -1.7D-02, 2.1D-01, 1.2D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786724D-01 + MO Center= 4.8D-01, -1.4D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.219945 2 C py 43 -0.219960 10 C py - 27 0.190717 6 C px 3 -0.184703 1 C px - 17 0.156580 2 C py 45 -0.156895 10 C s + 30 0.415494 6 C s 45 -0.341897 10 C s + 6 -0.234787 1 C s 26 0.172343 6 C s + 25 -0.163612 6 C s 12 0.153901 2 C px + 40 0.111431 10 C s 41 -0.106734 10 C s + 34 0.096043 7 H s 36 0.093091 8 H s - Vector 11 Occ=2.000000D+00 E=-4.324234D-01 - MO Center= -2.5D-01, 2.5D-02, 2.2D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.198512D-01 + MO Center= 4.5D-01, -3.0D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.204673 10 C px 5 0.186129 1 C pz - 29 0.165126 6 C pz 23 0.152668 5 H s + 15 0.466319 2 C s 30 -0.282606 6 C s + 45 -0.188776 10 C s 6 -0.187170 1 C s + 27 -0.179034 6 C px 3 0.142428 1 C px + 43 -0.140231 10 C py 11 0.138517 2 C s + 10 -0.134513 2 C s 34 -0.126555 7 H s - Vector 12 Occ=2.000000D+00 E=-3.926882D-01 - MO Center= -6.8D-01, -5.0D-01, -8.9D-02, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.515701D-01 + MO Center= 4.6D-01, -3.0D-01, 2.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.288849 1 C pz 9 0.230704 1 C pz - 19 -0.207100 3 H s 20 -0.195307 3 H s - 29 -0.159189 6 C pz + 28 0.226456 6 C py 3 -0.172358 1 C px + 34 -0.156096 7 H s 13 0.148356 2 C py + 32 0.145049 6 C py 12 0.135504 2 C px + 36 0.133267 8 H s 42 0.130632 10 C px + 35 -0.124942 7 H s 27 0.119913 6 C px - Vector 13 Occ=2.000000D+00 E=-3.734494D-01 - MO Center= -3.5D-01, 6.4D-02, 1.9D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.438364D-01 + MO Center= 1.5D-01, -1.9D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.259973 1 C py 42 0.224484 10 C px - 8 0.204382 1 C py 23 -0.182684 5 H s - 24 -0.178121 5 H s 51 0.166399 12 H s - 46 0.162703 10 C px 52 0.160990 12 H s + 4 0.197306 1 C py 27 0.197212 6 C px + 42 -0.177128 10 C px 12 -0.175827 2 C px + 23 -0.155093 5 H s 51 -0.145448 12 H s + 8 0.141396 1 C py 46 -0.130417 10 C px + 30 0.127691 6 C s 43 -0.127973 10 C py - Vector 14 Occ=2.000000D+00 E=-3.564749D-01 - MO Center= 4.5D-01, -3.5D-01, 1.2D-01, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.315271D-01 + MO Center= -5.2D-01, 2.2D-01, -3.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.211297 1 C px 28 0.209563 6 C py - 13 -0.201576 2 C py 37 0.197852 8 H s - 36 0.186013 8 H s 32 0.167515 6 C py - 43 0.162842 10 C py 7 0.160461 1 C px - 27 0.158277 6 C px + 44 0.215736 10 C pz 5 0.197523 1 C pz + 48 0.158553 10 C pz 38 -0.153350 9 H s + 9 0.144738 1 C pz 39 -0.139604 9 H s + 19 -0.134902 3 H s 43 0.134360 10 C py + 4 0.132394 1 C py 14 0.131274 2 C pz - Vector 15 Occ=2.000000D+00 E=-3.241126D-01 - MO Center= 1.8D-01, 6.7D-02, 2.8D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.851054D-01 + MO Center= -7.5D-01, 1.5D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.270005 2 C px 16 0.203883 2 C px - 27 -0.186987 6 C px 28 0.175509 6 C py - 3 -0.173715 1 C px 29 0.165286 6 C pz - 50 0.152874 11 H s + 5 0.255075 1 C pz 44 -0.217224 10 C pz + 9 0.204051 1 C pz 19 -0.177868 3 H s + 48 -0.172895 10 C pz 38 0.167404 9 H s + 20 -0.162600 3 H s 43 -0.155188 10 C py + 21 0.150950 4 H s 39 0.149553 9 H s - Vector 16 Occ=2.000000D+00 E=-2.236179D-01 - MO Center= 1.3D-01, 6.6D-01, -7.8D-03, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.694278D-01 + MO Center= -1.6D-01, -3.3D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.377268 10 C pz 44 0.343735 10 C pz - 18 0.314751 2 C pz 14 0.281315 2 C pz - 33 -0.180515 6 C pz 29 -0.174385 6 C pz - 39 0.152373 9 H s + 4 0.209294 1 C py 42 0.202399 10 C px + 23 -0.189585 5 H s 24 -0.179109 5 H s + 8 0.167457 1 C py 46 0.156668 10 C px + 27 -0.154573 6 C px 51 0.144798 12 H s + 5 -0.140003 1 C pz 52 0.136405 12 H s - Vector 17 Occ=0.000000D+00 E= 2.961131D-02 - MO Center= -7.9D-02, 5.4D-01, 1.6D-02, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.641701D-01 + MO Center= 1.0D-01, 2.8D-01, -1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.659017 2 C pz 48 -0.591765 10 C pz - 20 0.449299 3 H s 39 0.395075 9 H s - 14 0.375349 2 C pz 44 -0.306151 10 C pz - 6 -0.211562 1 C s 9 0.160733 1 C pz - 37 -0.159058 8 H s + 12 0.233755 2 C px 42 -0.229796 10 C px + 46 -0.193394 10 C px 3 -0.189439 1 C px + 27 -0.185450 6 C px 7 -0.145625 1 C px + 16 0.146272 2 C px 51 -0.146006 12 H s + 52 -0.140498 12 H s 50 0.139693 11 H s - Vector 18 Occ=0.000000D+00 E= 1.069080D-01 - MO Center= 3.4D-01, -6.0D-01, -1.5D-01, r^2= 4.9D+00 + Vector 15 Occ=2.000000D+00 E=-3.338613D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.186287 6 C s 6 0.979457 1 C s - 39 -0.890165 9 H s 35 -0.702885 7 H s - 24 -0.686115 5 H s 20 -0.467386 3 H s - 45 0.443864 10 C s 52 -0.438312 12 H s - 15 0.430516 2 C s 37 -0.418098 8 H s + 13 0.235881 2 C py 43 -0.214986 10 C py + 3 -0.193422 1 C px 47 -0.166761 10 C py + 17 0.162534 2 C py 4 -0.157960 1 C py + 35 0.156555 7 H s 37 -0.150264 8 H s + 7 -0.148396 1 C px 28 -0.148530 6 C py - Vector 19 Occ=0.000000D+00 E= 1.493275D-01 - MO Center= 2.4D-01, 1.6D-01, 4.2D-03, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.412325D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.955685 4 H s 37 0.864595 8 H s - 6 -0.854568 1 C s 39 -0.765279 9 H s - 52 0.656511 12 H s 45 -0.592721 10 C s - 33 -0.506146 6 C pz 31 -0.476275 6 C px - 47 -0.451280 10 C py 32 -0.448695 6 C py + 33 0.332202 6 C pz 29 0.305780 6 C pz + 18 0.274775 2 C pz 14 0.265817 2 C pz + 32 0.178488 6 C py 28 0.167026 6 C py + 13 0.150386 2 C py 17 0.146928 2 C py + 39 0.130975 9 H s 20 0.128318 3 H s - Vector 20 Occ=0.000000D+00 E= 1.653669D-01 - MO Center= 3.4D-01, 5.1D-02, 3.8D-02, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.583068D-02 + MO Center= 5.3D-01, -3.5D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.957717 11 H s 35 0.948355 7 H s - 39 -0.676791 9 H s 37 -0.656530 8 H s - 33 -0.650364 6 C pz 46 0.599770 10 C px - 32 0.593524 6 C py 52 -0.476549 12 H s - 7 0.393866 1 C px 24 0.359137 5 H s + 33 -0.555461 6 C pz 18 0.523045 2 C pz + 14 0.322322 2 C pz 20 0.311043 3 H s + 17 0.308552 2 C py 32 -0.307119 6 C py + 39 0.301420 9 H s 29 -0.294400 6 C pz + 22 -0.221172 4 H s 50 -0.205719 11 H s - Vector 21 Occ=0.000000D+00 E= 1.712594D-01 - MO Center= -4.1D-01, -7.5D-02, 1.0D-01, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.194649D-01 + MO Center= -2.1D-01, 5.0D-02, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.002636 5 H s 52 0.914835 12 H s - 22 -0.854954 4 H s 30 0.684693 6 C s - 7 -0.652560 1 C px 39 -0.640632 9 H s - 46 -0.544721 10 C px 8 0.537873 1 C py - 45 -0.497612 10 C s 9 -0.407288 1 C pz + 6 1.253559 1 C s 45 1.220902 10 C s + 52 -0.681069 12 H s 24 -0.663399 5 H s + 22 -0.658916 4 H s 30 0.648566 6 C s + 50 -0.639042 11 H s 20 -0.626288 3 H s + 39 -0.616038 9 H s 37 -0.544833 8 H s - Vector 22 Occ=0.000000D+00 E= 1.792076D-01 - MO Center= -5.7D-01, -5.6D-01, -7.7D-02, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.579463D-01 + MO Center= -1.1D-01, 2.2D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.839771 1 C s 20 -1.114696 3 H s - 24 -0.941414 5 H s 30 -0.939069 6 C s - 45 -0.655045 10 C s 37 0.549494 8 H s - 52 0.530244 12 H s 35 0.500514 7 H s - 22 -0.475489 4 H s 50 0.449333 11 H s + 52 -0.860615 12 H s 46 0.804934 10 C px + 24 -0.733490 5 H s 50 0.701741 11 H s + 22 0.678098 4 H s 39 0.627436 9 H s + 37 -0.575894 8 H s 20 0.529867 3 H s + 8 -0.489915 1 C py 7 0.447875 1 C px - Vector 23 Occ=0.000000D+00 E= 2.001695D-01 - MO Center= 9.0D-01, 2.5D-01, 1.7D-01, r^2= 5.5D+00 + Vector 20 Occ=0.000000D+00 E= 1.672726D-01 + MO Center= 4.9D-01, -5.6D-01, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.454260 6 C s 45 -1.248999 10 C s - 37 -1.080983 8 H s 35 -0.913746 7 H s - 50 0.908939 11 H s 52 0.715929 12 H s - 33 0.660186 6 C pz 15 -0.467646 2 C s - 17 0.396743 2 C py 39 0.392280 9 H s + 35 1.045350 7 H s 37 -0.870737 8 H s + 32 0.677074 6 C py 24 0.635474 5 H s + 8 0.562030 1 C py 6 0.505743 1 C s + 45 -0.497764 10 C s 22 -0.431090 4 H s + 50 0.413255 11 H s 52 -0.407828 12 H s - Vector 24 Occ=0.000000D+00 E= 2.093619D-01 - MO Center= -1.1D+00, -4.3D-01, -1.7D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.835687D-01 + MO Center= -6.3D-01, 5.1D-02, -3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.324880 3 H s 9 1.182782 1 C pz - 22 -0.926399 4 H s 45 -0.841156 10 C s - 24 -0.657571 5 H s 39 -0.497252 9 H s - 50 0.497470 11 H s 15 0.448207 2 C s - 18 -0.412417 2 C pz 35 0.362484 7 H s + 6 1.716696 1 C s 45 -1.570562 10 C s + 24 -0.871210 5 H s 20 -0.831507 3 H s + 39 0.805326 9 H s 52 0.720629 12 H s + 50 0.712289 11 H s 22 -0.703339 4 H s + 7 -0.278295 1 C px 37 0.265897 8 H s - Vector 25 Occ=0.000000D+00 E= 2.351308D-01 - MO Center= -7.6D-02, 5.2D-02, 2.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.898613D-01 + MO Center= 4.4D-01, -2.4D-01, -6.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -0.984166 11 H s 32 0.968028 6 C py - 35 0.925964 7 H s 24 -0.878997 5 H s - 22 0.832900 4 H s 8 -0.745723 1 C py - 37 -0.723450 8 H s 46 -0.695833 10 C px - 52 0.611342 12 H s 30 0.556962 6 C s + 30 1.347558 6 C s 37 -0.856971 8 H s + 39 0.811624 9 H s 35 -0.806358 7 H s + 45 -0.789191 10 C s 20 0.576033 3 H s + 52 0.565686 12 H s 22 -0.544259 4 H s + 24 0.514831 5 H s 6 -0.480950 1 C s - Vector 26 Occ=0.000000D+00 E= 2.570301D-01 - MO Center= -2.0D-01, -3.4D-01, 8.8D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 2.003499D-01 + MO Center= -2.8D-01, -3.0D-01, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.795008 2 C s 6 -1.193149 1 C s - 31 1.107311 6 C px 7 -0.931414 1 C px - 30 -0.918199 6 C s 8 -0.714079 1 C py - 45 -0.703514 10 C s 17 -0.677032 2 C py - 37 -0.518033 8 H s 47 0.419325 10 C py + 30 1.202477 6 C s 20 -0.884203 3 H s + 22 0.872141 4 H s 9 -0.854873 1 C pz + 35 -0.758869 7 H s 50 0.614254 11 H s + 37 -0.602152 8 H s 45 -0.555413 10 C s + 48 -0.512759 10 C pz 24 0.467903 5 H s - Vector 27 Occ=0.000000D+00 E= 3.384478D-01 - MO Center= 1.9D-01, 3.0D-01, 6.4D-03, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.055891D-01 + MO Center= -7.0D-01, 5.1D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.222322 2 C px 46 -1.442518 10 C px - 30 -1.247809 6 C s 52 1.190367 12 H s - 31 1.056972 6 C px 50 -1.034978 11 H s - 6 0.999656 1 C s 8 0.910921 1 C py - 32 -0.902366 6 C py 7 0.789614 1 C px + 50 -1.096387 11 H s 39 1.068082 9 H s + 20 -0.908472 3 H s 48 0.840332 10 C pz + 22 0.816815 4 H s 9 -0.706851 1 C pz + 47 0.592749 10 C py 8 -0.361636 1 C py + 30 -0.276143 6 C s 52 -0.258796 12 H s - Vector 28 Occ=0.000000D+00 E= 4.046607D-01 - MO Center= 3.9D-02, 1.1D+00, 1.4D-02, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.350716D-01 + MO Center= 2.4D-01, -7.7D-02, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.987987 2 C py 45 -2.920556 10 C s - 47 2.647949 10 C py 15 2.285148 2 C s - 7 0.848337 1 C px 31 -0.736340 6 C px - 6 0.553981 1 C s 37 0.553677 8 H s - 48 -0.534806 10 C pz 22 0.435256 4 H s + 52 -1.066021 12 H s 24 1.017706 5 H s + 46 0.853404 10 C px 37 0.742205 8 H s + 35 -0.734932 7 H s 8 0.657946 1 C py + 22 -0.617934 4 H s 50 0.550355 11 H s + 32 -0.472112 6 C py 7 -0.454492 1 C px - Vector 29 Occ=0.000000D+00 E= 6.489029D-01 - MO Center= -6.0D-02, -5.7D-01, 4.5D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.510543D-01 + MO Center= -2.4D-01, -1.5D-02, -9.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.693543 6 C px 8 0.575223 1 C py - 27 -0.445390 6 C px 7 -0.432918 1 C px - 3 0.423050 1 C px 21 -0.350800 4 H s - 43 0.343347 10 C py 15 0.333718 2 C s - 36 -0.333798 8 H s 4 -0.303448 1 C py + 15 2.852853 2 C s 6 -1.126853 1 C s + 45 -1.051709 10 C s 7 -0.970366 1 C px + 47 0.925922 10 C py 30 -0.716229 6 C s + 16 -0.599642 2 C px 8 -0.545330 1 C py + 48 -0.462619 10 C pz 18 -0.355125 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.452092D-01 + MO Center= 2.8D-01, -1.7D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.793386 2 C py 7 1.288707 1 C px + 16 1.291441 2 C px 32 -1.170559 6 C py + 45 -1.139018 10 C s 37 1.133346 8 H s + 47 1.121603 10 C py 6 1.112264 1 C s + 35 -1.087041 7 H s 18 -0.789445 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.335111D-01 + MO Center= 1.0D+00, -5.9D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.885293 6 C s 16 -2.590090 2 C px + 31 -2.405403 6 C px 15 -2.322035 2 C s + 17 1.220828 2 C py 32 1.187072 6 C py + 18 -1.179261 2 C pz 33 -1.036838 6 C pz + 8 -0.851931 1 C py 46 0.812622 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.498326D-01 + MO Center= -3.8D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.596606 10 C px 8 0.560895 1 C py + 42 0.457753 10 C px 4 -0.442980 1 C py + 9 -0.377936 1 C pz 23 0.370293 5 H s + 51 0.353071 12 H s 27 -0.314366 6 C px + 47 -0.302467 10 C py 5 0.274710 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.908453D-01 + MO Center= -2.8D-01, -4.6D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.044915 1 C px 3 -0.678144 1 C px + 32 -0.603681 6 C py 16 0.541888 2 C px + 46 -0.456079 10 C px 31 -0.412529 6 C px + 47 0.384635 10 C py 48 -0.368447 10 C pz + 6 0.319553 1 C s 34 -0.301584 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.011667D-01 + MO Center= 3.5D-01, -7.6D-02, 3.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.767589 10 C py 29 -0.587065 6 C pz + 9 0.562731 1 C pz 33 0.508288 6 C pz + 43 -0.435153 10 C py 16 -0.395850 2 C px + 14 -0.393222 2 C pz 17 0.341614 2 C py + 49 -0.275533 11 H s 15 0.272318 2 C s + + Vector 32 Occ=0.000000D+00 E= 7.136372D-01 + MO Center= 1.5D-01, 2.0D-01, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.718398 10 C py 16 0.707451 2 C px + 48 0.680248 10 C pz 15 -0.639567 2 C s + 8 0.607780 1 C py 7 0.511846 1 C px + 43 0.496838 10 C py 44 -0.467923 10 C pz + 18 0.436536 2 C pz 30 -0.431234 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.679516D-01 + MO Center= -3.7D-01, 1.2D-01, -8.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.901207 10 C pz 9 0.831213 1 C pz + 8 0.568998 1 C py 44 0.552080 10 C pz + 47 -0.516109 10 C py 5 -0.493155 1 C pz + 19 0.346429 3 H s 38 -0.344121 9 H s + 4 -0.338171 1 C py 21 -0.304052 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.123237D-01 + MO Center= 6.8D-01, -3.3D-01, 3.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.785648 6 C pz 29 -0.692515 6 C pz + 32 0.503386 6 C py 28 -0.447738 6 C py + 17 -0.429603 2 C py 16 0.369242 2 C px + 48 -0.349820 10 C pz 14 0.346275 2 C pz + 30 -0.297840 6 C s 18 -0.279099 2 C pz + + Vector 35 Occ=0.000000D+00 E= 8.414029D-01 + MO Center= 1.8D-01, -1.6D-01, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.968946 2 C py 47 0.747396 10 C py + 16 0.652157 2 C px 13 -0.647143 2 C py + 7 0.569844 1 C px 48 -0.508408 10 C pz + 8 0.488683 1 C py 34 0.451494 7 H s + 23 0.364284 5 H s 51 -0.360730 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.504034D-01 + MO Center= 1.1D+00, -5.9D-01, 5.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.663262 8 H s 7 -0.595740 1 C px + 31 -0.588625 6 C px 12 0.533393 2 C px + 30 -0.515311 6 C s 34 0.510909 7 H s + 27 0.453246 6 C px 46 -0.363521 10 C px + 16 -0.335473 2 C px 17 -0.332032 2 C py + + Vector 37 Occ=0.000000D+00 E= 8.914553D-01 + MO Center= -7.0D-02, -8.7D-02, 8.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.489434 2 C pz 16 1.307510 2 C px + 30 -1.141188 6 C s 9 -1.056253 1 C pz + 46 -0.801812 10 C px 45 0.726206 10 C s + 6 0.679045 1 C s 48 -0.608891 10 C pz + 14 -0.560329 2 C pz 24 0.490809 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.347741D-01 + MO Center= -1.6D-01, -1.2D-02, -9.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.177232 2 C px 8 1.153149 1 C py + 17 -1.028696 2 C py 48 0.957493 10 C pz + 46 -0.877194 10 C px 30 -0.847708 6 C s + 9 0.757060 1 C pz 22 -0.706727 4 H s + 50 -0.705082 11 H s 47 0.697452 10 C py + + Vector 39 Occ=0.000000D+00 E= 9.733939D-01 + MO Center= -5.8D-01, 1.3D-01, -3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.968693 2 C px 30 -0.798181 6 C s + 18 0.594959 2 C pz 19 0.507150 3 H s + 38 0.497074 9 H s 8 0.480471 1 C py + 21 0.480556 4 H s 46 -0.480566 10 C px + 49 0.470278 11 H s 17 -0.466684 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.943214D-01 + MO Center= 1.4D-01, -6.4D-02, -1.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.344107 10 C px 17 -1.044577 2 C py + 8 0.852875 1 C py 16 -0.823814 2 C px + 52 -0.823044 12 H s 9 -0.774452 1 C pz + 24 0.757263 5 H s 6 -0.734515 1 C s + 37 -0.702122 8 H s 35 0.692827 7 H s + + Vector 41 Occ=0.000000D+00 E= 1.042237D+00 + MO Center= -5.8D-01, 9.2D-02, -3.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.767320 3 H s 18 0.693749 2 C pz + 19 -0.602023 3 H s 39 0.603874 9 H s + 50 -0.591029 11 H s 38 -0.537477 9 H s + 49 0.509355 11 H s 21 0.504568 4 H s + 22 -0.477300 4 H s 37 -0.446724 8 H s + + Vector 42 Occ=0.000000D+00 E= 1.053985D+00 + MO Center= 7.3D-01, -4.8D-01, 4.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.410286 6 C py 35 1.261806 7 H s + 37 -1.219746 8 H s 31 0.859178 6 C px + 46 -0.777205 10 C px 22 0.704041 4 H s + 28 -0.701622 6 C py 8 -0.582566 1 C py + 33 -0.551247 6 C pz 52 0.543424 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.079328D+00 + MO Center= -7.7D-01, 3.0D-01, -7.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.073856 9 H s 20 0.996543 3 H s + 50 0.846215 11 H s 22 -0.799118 4 H s + 38 0.689284 9 H s 19 -0.602628 3 H s + 9 0.546184 1 C pz 48 -0.522028 10 C pz + 49 -0.493439 11 H s 21 0.458273 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088854D+00 + MO Center= -2.8D-01, -2.7D-01, 1.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.845324 5 H s 24 -0.655982 5 H s + 51 -0.644110 12 H s 32 -0.612359 6 C py + 31 -0.499252 6 C px 46 0.477931 10 C px + 17 -0.472023 2 C py 7 -0.412427 1 C px + 16 -0.410962 2 C px 52 0.409873 12 H s + + Vector 45 Occ=0.000000D+00 E= 1.112791D+00 + MO Center= 3.9D-01, -5.1D-02, 9.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.916605 5 H s 52 0.907255 12 H s + 51 -0.813015 12 H s 23 -0.673016 5 H s + 37 -0.633155 8 H s 31 0.628197 6 C px + 35 -0.624536 7 H s 30 0.440487 6 C s + 6 -0.421037 1 C s 27 -0.401497 6 C px + + Vector 46 Occ=0.000000D+00 E= 1.147628D+00 + MO Center= -5.8D-01, 3.9D-01, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.884337 12 H s 47 0.864258 10 C py + 8 0.745844 1 C py 24 0.727307 5 H s + 46 0.605373 10 C px 50 -0.561546 11 H s + 6 -0.552278 1 C s 45 0.541819 10 C s + 49 0.514101 11 H s 38 0.487845 9 H s + + Vector 47 Occ=0.000000D+00 E= 1.165995D+00 + MO Center= 1.7D-01, -2.1D-01, 2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.722601 2 C px 30 -1.653466 6 C s + 31 1.407485 6 C px 17 -1.375708 2 C py + 18 1.268522 2 C pz 35 -0.727450 7 H s + 45 0.725115 10 C s 15 0.699618 2 C s + 37 -0.698008 8 H s 32 -0.669301 6 C py + + Vector 48 Occ=0.000000D+00 E= 1.425876D+00 + MO Center= 4.9D-01, -3.3D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.304314 6 C s 26 -1.254081 6 C s + 11 -0.928263 2 C s 15 0.893434 2 C s + 16 -0.820394 2 C px 37 -0.622112 8 H s + 35 -0.595527 7 H s 45 0.544638 10 C s + 2 -0.540916 1 C s 41 -0.541382 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512800D+00 + MO Center= 6.4D-01, -4.3D-01, 3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.081174 2 C py 32 -2.238840 6 C py + 16 2.210715 2 C px 45 -1.506860 10 C s + 31 -1.410390 6 C px 18 -1.334199 2 C pz + 6 1.310609 1 C s 33 1.003989 6 C pz + 7 0.834888 1 C px 35 -0.794789 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.746305D+00 + MO Center= 4.5D-01, -2.5D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.694040 6 C s 6 -2.055283 1 C s + 45 -1.804695 10 C s 16 -1.794971 2 C px + 15 -1.748829 2 C s 26 -1.300837 6 C s + 41 0.966638 10 C s 2 0.943234 1 C s + 31 -0.870023 6 C px 11 0.703584 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.909024D+00 + MO Center= 7.1D-02, -5.1D-02, 3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.982979 2 C s 45 -2.815026 10 C s + 6 -2.508264 1 C s 30 -2.228799 6 C s + 11 -1.634965 2 C s 41 0.998066 10 C s + 2 0.884069 1 C s 31 0.588631 6 C px + 7 -0.585163 1 C px 26 0.491743 6 C s + + Vector 52 Occ=0.000000D+00 E= 2.036489D+00 + MO Center= -5.5D-01, 1.2D-01, -2.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.143979 1 C s 45 -3.922400 10 C s + 17 2.172992 2 C py 16 1.611275 2 C px + 2 -1.530762 1 C s 41 1.459352 10 C s + 18 -0.925809 2 C pz 32 -0.840372 6 C py + 7 0.763827 1 C px 47 0.723777 10 C py center of mass -------------- - x = -0.03810511 y = 0.10120510 z = 0.12948483 + x = 0.16435627 y = -0.23598294 z = 0.10578125 moments of inertia (a.u.) ------------------ - 196.095185421232 -11.316618600832 14.260605815725 - -11.316618600832 210.092034876504 8.685102975532 - 14.260605815725 8.685102975532 379.278857280950 + 212.900221908340 -22.602790604118 -22.835795206692 + -22.602790604118 250.731637520604 77.281268403701 + -22.835795206692 77.281268403701 341.565129138659 Multipole analysis of the density --------------------------------- @@ -135013,19 +231286,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.080353 0.681247 0.681247 -1.442847 - 1 0 1 0 -0.210846 -1.153088 -1.153088 2.095331 - 1 0 0 1 -0.103517 -1.793335 -1.793335 3.483153 + 1 1 0 0 -0.157070 -2.142193 -2.142193 4.127316 + 1 0 1 0 0.049468 3.559601 3.559601 -7.069734 + 1 0 0 1 -0.123914 -1.353097 -1.353097 2.582279 - 2 2 0 0 -18.967104 -73.698488 -73.698488 128.429871 - 2 1 1 0 0.329870 -3.699367 -3.699367 7.728603 - 2 1 0 1 0.181799 4.542626 4.542626 -8.903454 - 2 0 2 0 -19.715342 -68.478352 -68.478352 117.241361 - 2 0 1 1 -0.698121 2.585312 2.585312 -5.868745 - 2 0 0 2 -20.992197 -16.833338 -16.833338 12.674480 + 2 2 0 0 -19.091864 -71.381063 -71.381063 123.670262 + 2 1 1 0 0.288945 -6.948574 -6.948574 14.186092 + 2 1 0 1 0.110016 -6.940843 -6.940843 13.991702 + 2 0 2 0 -19.392056 -60.599637 -60.599637 101.807218 + 2 0 1 1 -0.720813 24.282679 24.282679 -49.286172 + 2 0 0 2 -20.469690 -31.508103 -31.508103 42.546515 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -135046,28 +231380,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.446232 -1.280516 0.321211 0.002321 -0.004464 -0.005161 - 2 C -0.052303 0.304557 0.405325 0.007905 -0.010205 -0.013636 - 3 H -2.902247 -1.924869 -1.614728 -0.004779 -0.004124 -0.003113 - 4 H -4.005905 -0.127161 0.995195 0.007754 0.001421 -0.001701 - 5 H -2.266974 -2.993298 1.475626 0.000854 -0.003120 -0.002456 - 6 C 2.304206 -1.207397 -0.053940 0.006902 -0.008968 0.014899 - 7 H 2.352473 -3.064705 0.916713 0.004167 -0.005199 0.021662 - 8 H 4.074080 -0.197646 0.300133 0.003897 -0.002026 0.000043 - 9 H 1.633281 -0.788178 -2.055449 -0.044205 0.051603 0.004818 - 10 C 0.079743 2.781721 -0.042860 0.004702 -0.004199 -0.017254 - 11 H -1.572256 3.959233 0.019357 0.004773 -0.006857 0.004661 - 12 H 1.932216 3.641768 -0.332107 0.005709 -0.003862 -0.002762 + 1 C -2.256816 -1.553489 0.370556 -0.000232 0.000500 -0.000329 + 2 C 0.311801 -0.291826 0.256592 -0.000478 0.000706 0.001109 + 3 H -2.867146 -2.064365 -1.549082 0.000158 0.000213 -0.000442 + 4 H -3.689482 -0.263720 1.137731 -0.000753 0.000088 -0.000862 + 5 H -2.210392 -3.268316 1.520465 0.000251 0.000544 -0.000531 + 6 C 2.419146 -1.317096 1.180314 -0.000125 0.000172 -0.001003 + 7 H 2.427999 -3.117174 2.158959 0.000315 0.000515 -0.000823 + 8 H 4.227509 -0.378762 0.934907 -0.000610 0.000714 -0.001821 + 9 H -0.010592 1.639951 -3.224308 0.001523 -0.005001 0.002425 + 10 C 0.374951 2.136927 -1.248440 -0.000142 0.000146 0.001239 + 11 H -1.068410 3.479404 -0.603457 0.000400 0.000987 0.000881 + 12 H 2.223339 3.056157 -1.147069 -0.000307 0.000416 0.000156 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 4 - neb: final energy -156.32249014230547 + neb: final energy -156.37221833771599 neb: running bead 5 NWChem DFT Module @@ -135077,6 +231411,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -135093,9 +231437,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -135124,7 +231468,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -135136,315 +231480,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 956.9 - Time prior to 1st pass: 956.9 + Time after variat. SCF: 150.6 + Time prior to 1st pass: 150.6 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.944D+05 #integrals = 8.824D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2321218315 -2.77D+02 1.91D-04 3.69D-05 957.5 - d= 0,ls=0.0,diis 2 -156.2321310077 -9.18D-06 4.93D-05 1.83D-06 957.8 - d= 0,ls=0.0,diis 3 -156.2321309813 2.64D-08 2.35D-05 2.64D-06 958.1 - d= 0,ls=0.0,diis 4 -156.2321313136 -3.32D-07 4.49D-06 1.90D-08 958.4 - d= 0,ls=0.0,diis 5 -156.2321313160 -2.32D-09 1.93D-06 5.94D-09 958.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2321313165 -5.72D-10 8.19D-07 1.90D-09 958.9 - d= 0,ls=0.0,diis 7 -156.2321313168 -2.89D-10 3.14D-07 5.34D-11 959.2 + d= 0,ls=0.0,diis 1 -156.3726591678 -2.76D+02 4.21D-05 4.05D-06 150.6 + d= 0,ls=0.0,diis 2 -156.3726599882 -8.20D-07 1.33D-05 2.39D-07 150.7 + d= 0,ls=0.0,diis 3 -156.3726599934 -5.23D-09 6.42D-06 2.33D-07 150.7 - Total DFT energy = -156.232131316828 - One electron energy = -446.390625603449 - Coulomb energy = 194.350271033933 - Exchange-Corr. energy = -24.531225775919 - Nuclear repulsion energy = 120.339449028607 + Total DFT energy = -156.372659993439 + One electron energy = -444.659356417325 + Coulomb energy = 193.595930608209 + Exchange-Corr. energy = -24.589922028065 + Nuclear repulsion energy = 119.280687843742 - Numeric. integr. density = 31.999985378572 + Numeric. integr. density = 31.999995756331 - Total iterative time = 2.4s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009010D+01 - MO Center= 4.5D-02, 1.5D+00, -1.1D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.012995D+01 + MO Center= 1.7D-01, -1.6D-01, 1.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.985554 10 C s + 10 0.985523 2 C s 11 0.109973 2 C s + 15 -0.094861 2 C s 30 0.032923 6 C s - Vector 5 Occ=2.000000D+00 E=-8.430824D-01 - MO Center= 1.2D-01, 5.9D-02, -3.1D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011327D+01 + MO Center= -1.1D+00, -6.8D-01, 1.3D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.449754 2 C s 30 0.187713 6 C s - 10 -0.173396 2 C s 6 0.167637 1 C s - 11 0.163760 2 C s + 1 0.949131 1 C s 40 -0.268409 10 C s + 2 0.108939 1 C s 6 -0.093188 1 C s + 45 0.033413 10 C s 41 -0.032827 10 C s - Vector 6 Occ=2.000000D+00 E=-7.037610D-01 - MO Center= -8.0D-01, -4.6D-01, 1.2D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011229D+01 + MO Center= 9.3D-02, 9.9D-01, -6.1D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574720 1 C s 30 -0.203595 6 C s - 1 -0.188528 1 C s 2 0.178639 1 C s + 40 0.948791 10 C s 1 0.267265 1 C s + 41 0.107619 10 C s 45 -0.088274 10 C s + 2 0.028315 1 C s - Vector 7 Occ=2.000000D+00 E=-6.661060D-01 - MO Center= 4.3D-01, 4.1D-01, 5.5D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010148D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.412923 10 C s 30 0.405005 6 C s - 13 -0.200608 2 C py 41 -0.161574 10 C s - 40 0.157837 10 C s + 25 0.985102 6 C s 26 0.106439 6 C s + 30 -0.080894 6 C s 15 0.025160 2 C s - Vector 8 Occ=2.000000D+00 E=-5.305151D-01 - MO Center= 4.7D-01, 1.3D-01, 7.9D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.030975D-01 + MO Center= 1.2D-01, -1.3D-01, 5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.461743 2 C s 30 -0.325387 6 C s - 45 -0.302781 10 C s 6 -0.164462 1 C s - 27 -0.160639 6 C px 43 -0.150603 10 C py + 15 0.333385 2 C s 6 0.239517 1 C s + 45 0.239733 10 C s 30 0.198187 6 C s + 11 0.171513 2 C s 10 -0.161994 2 C s + 26 0.113183 6 C s 25 -0.102508 6 C s + 40 -0.100431 10 C s 41 0.099909 10 C s - Vector 9 Occ=2.000000D+00 E=-4.762396D-01 - MO Center= -1.2D-01, -1.5D-01, 5.1D-03, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.900715D-01 + MO Center= -5.2D-01, 1.6D-02, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.178769 2 C px 42 0.170747 10 C px - 15 -0.164520 2 C s 28 0.155782 6 C py - 3 -0.152129 1 C px + 6 0.488175 1 C s 45 -0.432554 10 C s + 1 -0.160042 1 C s 2 0.151401 1 C s + 40 0.141523 10 C s 41 -0.133415 10 C s + 13 -0.101813 2 C py 23 0.097182 5 H s + 12 -0.092428 2 C px 19 0.090774 3 H s - Vector 10 Occ=2.000000D+00 E=-4.496215D-01 - MO Center= -5.5D-02, 1.2D-01, 1.4D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786808D-01 + MO Center= 4.6D-01, -1.6D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.207214 2 C py 43 -0.199491 10 C py - 27 0.193465 6 C px 45 -0.183496 10 C s - 4 0.181670 1 C py 17 0.165555 2 C py - 3 -0.156432 1 C px + 30 0.415799 6 C s 45 -0.334318 10 C s + 6 -0.245365 1 C s 26 0.172407 6 C s + 25 -0.163559 6 C s 12 0.155137 2 C px + 40 0.109063 10 C s 41 -0.104565 10 C s + 34 0.095537 7 H s 36 0.093604 8 H s - Vector 11 Occ=2.000000D+00 E=-4.321237D-01 - MO Center= -6.2D-01, -2.2D-01, 4.3D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.205291D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.280842 1 C pz 9 0.220960 1 C pz - 19 -0.155917 3 H s 42 0.151065 10 C px + 15 0.464487 2 C s 30 -0.283039 6 C s + 6 -0.187834 1 C s 45 -0.185460 10 C s + 27 -0.178980 6 C px 3 0.140998 1 C px + 43 -0.139451 10 C py 11 0.138688 2 C s + 10 -0.134509 2 C s 34 -0.127662 7 H s - Vector 12 Occ=2.000000D+00 E=-3.839441D-01 - MO Center= -5.5D-01, -1.1D-03, 6.7D-02, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513525D-01 + MO Center= 4.5D-01, -2.9D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.233464 10 C py 13 0.226548 2 C py - 4 -0.205877 1 C py 21 -0.176392 4 H s - 22 -0.171943 4 H s 8 -0.162971 1 C py + 28 0.223665 6 C py 3 -0.173996 1 C px + 13 0.152557 2 C py 34 -0.152849 7 H s + 32 0.144022 6 C py 36 0.134561 8 H s + 12 0.132120 2 C px 42 0.130735 10 C px + 27 0.124390 6 C px 35 -0.122611 7 H s - Vector 13 Occ=2.000000D+00 E=-3.761064D-01 - MO Center= 1.0D-01, 1.4D-01, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.438005D-01 + MO Center= 1.4D-01, -2.0D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.245947 10 C px 28 -0.181326 6 C py - 4 0.180418 1 C py 46 0.179569 10 C px - 51 0.150594 12 H s + 4 0.198436 1 C py 27 0.195739 6 C px + 12 -0.178868 2 C px 42 -0.177982 10 C px + 23 -0.155765 5 H s 51 -0.144480 12 H s + 8 0.142337 1 C py 46 -0.130968 10 C px + 30 0.124225 6 C s 43 -0.124432 10 C py - Vector 14 Occ=2.000000D+00 E=-3.600332D-01 - MO Center= 1.8D-01, -1.4D-01, 1.2D-01, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.301897D-01 + MO Center= -5.5D-01, 1.8D-01, -3.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.212093 1 C px 7 0.166289 1 C px - 37 0.166395 8 H s 28 0.161676 6 C py - 13 -0.156939 2 C py 36 0.152600 8 H s - 12 -0.151366 2 C px + 44 0.210084 10 C pz 5 0.207519 1 C pz + 48 0.155244 10 C pz 9 0.152326 1 C pz + 38 -0.146159 9 H s 19 -0.140750 3 H s + 14 0.133572 2 C pz 39 -0.134227 9 H s + 4 0.130889 1 C py 21 0.131303 4 H s - Vector 15 Occ=2.000000D+00 E=-3.394091D-01 - MO Center= 1.1D-01, -3.9D-02, -3.4D-02, r^2= 2.8D+00 + Vector 12 Occ=2.000000D+00 E=-3.842413D-01 + MO Center= -7.2D-01, 2.2D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.238480 2 C px 39 -0.191894 9 H s - 16 0.176319 2 C px 27 -0.176773 6 C px - 14 0.171401 2 C pz 28 0.153388 6 C py + 5 0.245569 1 C pz 44 -0.228016 10 C pz + 9 0.196500 1 C pz 48 -0.181515 10 C pz + 38 0.172591 9 H s 19 -0.170995 3 H s + 39 0.156631 9 H s 20 -0.155513 3 H s + 43 -0.154425 10 C py 21 0.152011 4 H s - Vector 16 Occ=2.000000D+00 E=-1.758969D-01 - MO Center= 5.2D-01, 4.3D-01, -1.4D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.693017D-01 + MO Center= -3.2D-03, -1.2D-01, 8.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -0.429335 10 C pz 33 0.392390 6 C pz - 44 -0.340743 10 C pz 29 0.293477 6 C pz - 18 -0.193156 2 C pz 30 -0.176401 6 C s - 39 -0.172481 9 H s + 42 0.239083 10 C px 4 0.201724 1 C py + 46 0.187581 10 C px 23 -0.176154 5 H s + 51 0.168383 12 H s 24 -0.166833 5 H s + 8 0.159333 1 C py 52 0.158730 12 H s + 28 -0.148331 6 C py 5 -0.127127 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.307001D-02 - MO Center= 1.1D-01, 4.0D-01, -5.8D-02, r^2= 2.8D+00 + Vector 14 Occ=2.000000D+00 E=-3.651365D-01 + MO Center= -4.6D-02, 5.4D-02, -4.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.689359 2 C pz 48 -0.545850 10 C pz - 14 0.373761 2 C pz 20 0.364747 3 H s - 30 0.323777 6 C s 33 -0.292701 6 C pz - 44 -0.291612 10 C pz 45 0.258746 10 C s - 29 -0.172449 6 C pz 35 -0.150382 7 H s + 12 0.232777 2 C px 27 -0.204504 6 C px + 3 -0.201823 1 C px 42 -0.190930 10 C px + 46 -0.162751 10 C px 7 -0.155354 1 C px + 16 0.146087 2 C px 50 0.127257 11 H s + 51 -0.115705 12 H s 49 0.114278 11 H s - Vector 18 Occ=0.000000D+00 E= 3.443229D-02 - MO Center= 5.8D-01, -2.6D-01, -7.3D-01, r^2= 2.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.338755D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.219789 9 H s 30 -0.606104 6 C s - 33 0.453355 6 C pz 20 0.360109 3 H s - 18 0.353916 2 C pz 6 -0.308884 1 C s - 15 -0.281663 2 C s 35 0.247268 7 H s - 38 0.247068 9 H s 29 0.227946 6 C pz + 13 0.229771 2 C py 43 -0.215037 10 C py + 3 -0.199372 1 C px 47 -0.167582 10 C py + 17 0.158269 2 C py 4 -0.155532 1 C py + 35 0.154203 7 H s 7 -0.152975 1 C px + 12 0.153681 2 C px 37 -0.152959 8 H s - Vector 19 Occ=0.000000D+00 E= 1.288632D-01 - MO Center= -3.5D-01, -1.4D-01, 2.7D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.413981D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.391001 1 C s 22 -0.859498 4 H s - 24 -0.851206 5 H s 37 -0.649640 8 H s - 52 -0.649554 12 H s 45 0.595487 10 C s - 30 0.543124 6 C s 47 0.504427 10 C py - 50 -0.490210 11 H s 35 -0.479757 7 H s + 33 0.331687 6 C pz 29 0.305334 6 C pz + 18 0.271709 2 C pz 14 0.263685 2 C pz + 32 0.178353 6 C py 28 0.166265 6 C py + 13 0.154572 2 C py 17 0.150892 2 C py + 39 0.129817 9 H s 20 0.128282 3 H s - Vector 20 Occ=0.000000D+00 E= 1.612747D-01 - MO Center= 2.1D-01, -6.8D-01, 3.0D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.534442D-02 + MO Center= 5.3D-01, -3.4D-01, 2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.107422 7 H s 32 0.829309 6 C py - 37 -0.796068 8 H s 8 0.747126 1 C py - 24 0.727503 5 H s 22 -0.660076 4 H s - 6 0.601201 1 C s 15 -0.434048 2 C s - 50 0.363890 11 H s 33 -0.361642 6 C pz + 33 -0.555132 6 C pz 18 0.520053 2 C pz + 14 0.320654 2 C pz 17 0.311771 2 C py + 32 -0.305149 6 C py 39 0.299266 9 H s + 20 0.296281 3 H s 29 -0.295361 6 C pz + 22 -0.228766 4 H s 50 -0.213997 11 H s - Vector 21 Occ=0.000000D+00 E= 1.646489D-01 - MO Center= -7.7D-01, 1.6D-01, 2.9D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.198284D-01 + MO Center= -2.1D-01, 5.0D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.944763 4 H s 24 -0.923291 5 H s - 50 0.873232 11 H s 7 0.790981 1 C px - 52 -0.739867 12 H s 46 0.690962 10 C px - 8 -0.535389 1 C py 6 0.478320 1 C s - 30 -0.405558 6 C s 16 0.351898 2 C px + 6 1.253058 1 C s 45 1.226287 10 C s + 52 -0.690278 12 H s 24 -0.668480 5 H s + 22 -0.653129 4 H s 30 0.651280 6 C s + 50 -0.639239 11 H s 20 -0.627056 3 H s + 39 -0.611238 9 H s 37 -0.543868 8 H s - Vector 22 Occ=0.000000D+00 E= 1.766835D-01 - MO Center= -2.5D-01, -2.0D-01, -1.6D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.583542D-01 + MO Center= -1.2D-01, 2.4D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.619331 1 C s 20 -1.155959 3 H s - 52 0.800784 12 H s 30 -0.775383 6 C s - 37 0.749240 8 H s 45 -0.717441 10 C s - 24 -0.638357 5 H s 22 -0.536039 4 H s - 35 0.414519 7 H s 31 -0.411199 6 C px + 52 -0.858965 12 H s 46 0.811760 10 C px + 24 -0.725344 5 H s 50 0.709908 11 H s + 22 0.679144 4 H s 39 0.631317 9 H s + 37 -0.580830 8 H s 20 0.541442 3 H s + 8 -0.491040 1 C py 7 0.451246 1 C px - Vector 23 Occ=0.000000D+00 E= 1.988037D-01 - MO Center= 7.0D-01, -1.2D-01, 1.4D-01, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.666714D-01 + MO Center= 4.7D-01, -5.7D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.715145 6 C s 37 -1.004386 8 H s - 45 -0.986039 10 C s 35 -0.963072 7 H s - 50 0.701472 11 H s 52 0.649215 12 H s - 15 -0.645652 2 C s 20 -0.613488 3 H s - 9 -0.530618 1 C pz 22 0.408562 4 H s + 35 1.045357 7 H s 37 -0.856907 8 H s + 32 0.672900 6 C py 24 0.610981 5 H s + 6 0.549800 1 C s 8 0.547405 1 C py + 45 -0.547710 10 C s 22 -0.445981 4 H s + 20 -0.415996 3 H s 50 0.400533 11 H s - Vector 24 Occ=0.000000D+00 E= 2.060879D-01 - MO Center= -9.1D-01, 1.6D-01, -1.3D-01, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.834559D-01 + MO Center= -6.0D-01, 4.4D-02, -3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.384457 10 C s 20 -1.179646 3 H s - 9 -1.081502 1 C pz 50 -0.862454 11 H s - 22 0.768801 4 H s 24 0.670816 5 H s - 52 -0.666076 12 H s 15 -0.445436 2 C s - 18 0.436557 2 C pz 39 0.376754 9 H s + 6 1.690626 1 C s 45 -1.567719 10 C s + 24 -0.895937 5 H s 20 -0.817740 3 H s + 39 0.801019 9 H s 52 0.738823 12 H s + 50 0.699529 11 H s 22 -0.679194 4 H s + 37 0.287025 8 H s 7 -0.283949 1 C px - Vector 25 Occ=0.000000D+00 E= 2.407558D-01 - MO Center= -3.0D-01, 6.8D-02, 1.7D-01, r^2= 4.5D+00 + Vector 22 Occ=0.000000D+00 E= 1.903345D-01 + MO Center= 5.4D-01, -3.0D-01, 1.7D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.438372 2 C s 7 -0.969347 1 C px - 50 0.949357 11 H s 6 -0.921501 1 C s - 30 -0.795838 6 C s 45 -0.751285 10 C s - 31 0.721189 6 C px 46 0.707148 10 C px - 24 0.585982 5 H s 32 -0.554854 6 C py + 30 1.426246 6 C s 37 -0.884195 8 H s + 35 -0.860820 7 H s 45 -0.815223 10 C s + 39 0.769312 9 H s 52 0.587205 12 H s + 20 0.542015 3 H s 24 0.537073 5 H s + 6 -0.516764 1 C s 22 -0.504159 4 H s - Vector 26 Occ=0.000000D+00 E= 2.440662D-01 - MO Center= 2.0D-01, -1.3D-01, 2.5D-01, r^2= 5.8D+00 + Vector 23 Occ=0.000000D+00 E= 2.000684D-01 + MO Center= -3.9D-01, -2.7D-01, 1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.406311 2 C s 35 1.001504 7 H s - 37 -0.998873 8 H s 8 -0.928930 1 C py - 32 0.786797 6 C py 22 0.769518 4 H s - 6 -0.765304 1 C s 52 0.664233 12 H s - 31 0.637940 6 C px 50 -0.630762 11 H s + 30 1.119558 6 C s 20 -0.924629 3 H s + 22 0.892504 4 H s 9 -0.884476 1 C pz + 35 -0.711116 7 H s 50 0.643208 11 H s + 37 -0.553918 8 H s 48 -0.535096 10 C pz + 39 -0.492593 9 H s 45 -0.493277 10 C s - Vector 27 Occ=0.000000D+00 E= 3.440887D-01 - MO Center= 3.1D-01, 1.7D-01, 7.1D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.047300D-01 + MO Center= -7.0D-01, 5.5D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.314680 2 C px 30 -1.357137 6 C s - 46 -1.338204 10 C px 32 -1.202435 6 C py - 15 1.084862 2 C s 31 1.048846 6 C px - 52 1.015570 12 H s 50 -1.001019 11 H s - 6 0.945856 1 C s 7 0.855676 1 C px + 50 -1.108153 11 H s 39 1.064773 9 H s + 20 -0.877819 3 H s 48 0.840886 10 C pz + 22 0.836140 4 H s 9 -0.687267 1 C pz + 47 0.596529 10 C py 8 -0.385483 1 C py + 30 -0.269394 6 C s 35 0.228170 7 H s - Vector 28 Occ=0.000000D+00 E= 3.945833D-01 - MO Center= 1.4D-01, 9.2D-01, -2.2D-02, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 2.349683D-01 + MO Center= 2.5D-01, -5.4D-02, 1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.827635 2 C py 45 -2.430748 10 C s - 47 2.345887 10 C py 15 1.562198 2 C s - 31 -1.151186 6 C px 37 0.743368 8 H s - 7 0.705775 1 C px 30 0.676937 6 C s - 48 -0.495864 10 C pz 52 -0.493519 12 H s + 52 -1.083784 12 H s 24 1.006309 5 H s + 46 0.870540 10 C px 37 0.765589 8 H s + 35 -0.703045 7 H s 8 0.636218 1 C py + 22 -0.609913 4 H s 50 0.541470 11 H s + 7 -0.480825 1 C px 32 -0.472363 6 C py - Vector 29 Occ=0.000000D+00 E= 6.443684D-01 - MO Center= -1.5D-01, -4.2D-01, 2.1D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.495169D-01 + MO Center= -2.5D-01, -3.7D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.517248 1 C px 8 -0.462857 1 C py - 3 -0.447532 1 C px 31 -0.445030 6 C px - 47 0.443851 10 C py 43 -0.404867 10 C py - 27 0.383875 6 C px 21 0.364675 4 H s - 32 -0.355993 6 C py 39 0.331293 9 H s + 15 2.845685 2 C s 6 -1.130833 1 C s + 45 -1.044012 10 C s 7 -0.947305 1 C px + 47 0.910588 10 C py 30 -0.700665 6 C s + 16 -0.598002 2 C px 8 -0.566250 1 C py + 48 -0.505860 10 C pz 18 -0.342395 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.448702D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.794361 2 C py 7 1.293728 1 C px + 16 1.269522 2 C px 32 -1.154563 6 C py + 37 1.125591 8 H s 6 1.112728 1 C s + 45 -1.113563 10 C s 47 1.113224 10 C py + 35 -1.085668 7 H s 18 -0.795118 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.342828D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.868732 6 C s 16 -2.585596 2 C px + 31 -2.396890 6 C px 15 -2.323517 2 C s + 17 1.204105 2 C py 18 -1.192026 2 C pz + 32 1.186980 6 C py 33 -1.068381 6 C pz + 8 -0.850528 1 C py 46 0.810781 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.494443D-01 + MO Center= -3.7D-01, 7.4D-02, -1.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.604897 10 C px 8 0.561800 1 C py + 42 0.460621 10 C px 4 -0.441670 1 C py + 9 -0.377828 1 C pz 23 0.370794 5 H s + 51 0.353383 12 H s 27 -0.314326 6 C px + 47 -0.283497 10 C py 5 0.274186 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.910836D-01 + MO Center= -2.1D-01, -3.7D-01, 1.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.006976 1 C px 3 -0.650901 1 C px + 32 -0.612510 6 C py 47 0.479673 10 C py + 16 0.473730 2 C px 46 -0.450988 10 C px + 31 -0.412990 6 C px 48 -0.374071 10 C pz + 43 -0.322909 10 C py 34 -0.309788 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.006742D-01 + MO Center= 3.1D-01, -1.4D-01, 5.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.696710 10 C py 29 -0.579836 6 C pz + 9 0.557370 1 C pz 33 0.486133 6 C pz + 16 -0.410787 2 C px 14 -0.404217 2 C pz + 43 -0.399119 10 C py 7 -0.312159 1 C px + 17 0.296497 2 C py 13 -0.273675 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.118699D-01 + MO Center= 1.1D-01, 1.9D-01, -4.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.744070 10 C py 16 0.731562 2 C px + 48 0.679330 10 C pz 15 -0.670279 2 C s + 8 0.609525 1 C py 7 0.541979 1 C px + 43 0.501930 10 C py 44 -0.456955 10 C pz + 18 0.451349 2 C pz 30 -0.443083 6 C s + + Vector 33 Occ=0.000000D+00 E= 7.678931D-01 + MO Center= -3.8D-01, 1.0D-01, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.889707 10 C pz 9 0.861250 1 C pz + 8 0.558994 1 C py 44 0.537736 10 C pz + 5 -0.505010 1 C pz 47 -0.490800 10 C py + 19 0.343416 3 H s 38 -0.344267 9 H s + 4 -0.338402 1 C py 21 -0.303041 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.116504D-01 + MO Center= 7.0D-01, -3.7D-01, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.808875 6 C pz 29 -0.711153 6 C pz + 32 0.496625 6 C py 28 -0.441342 6 C py + 17 -0.380773 2 C py 14 0.360630 2 C pz + 18 -0.340279 2 C pz 16 0.318150 2 C px + 48 -0.296803 10 C pz 9 -0.260820 1 C pz + + Vector 35 Occ=0.000000D+00 E= 8.404655D-01 + MO Center= 9.8D-02, -1.7D-01, 9.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.027230 2 C py 47 0.784185 10 C py + 13 -0.645593 2 C py 7 0.638958 1 C px + 16 0.603346 2 C px 48 -0.492131 10 C pz + 8 0.470337 1 C py 18 -0.424759 2 C pz + 34 0.426138 7 H s 23 0.382329 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.501540D-01 + MO Center= 1.1D+00, -6.3D-01, 5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.670549 8 H s 31 0.637433 6 C px + 7 0.554278 1 C px 34 -0.543595 7 H s + 12 -0.514364 2 C px 30 0.499397 6 C s + 27 -0.462279 6 C px 46 0.346289 10 C px + 16 0.318803 2 C px 33 0.318611 6 C pz + + Vector 37 Occ=0.000000D+00 E= 8.958652D-01 + MO Center= -7.3D-02, -1.5D-02, 3.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.435030 2 C px 18 1.422310 2 C pz + 30 -1.227238 6 C s 9 -1.032023 1 C pz + 46 -0.868310 10 C px 6 0.722459 1 C s + 45 0.719461 10 C s 48 -0.673901 10 C pz + 24 0.527714 5 H s 52 0.518685 12 H s + + Vector 38 Occ=0.000000D+00 E= 9.342694D-01 + MO Center= -1.5D-01, -9.0D-03, -1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.106883 1 C py 16 1.107460 2 C px + 17 -0.993371 2 C py 48 0.983759 10 C pz + 46 -0.847748 10 C px 9 0.813075 1 C pz + 30 -0.769493 6 C s 47 0.703704 10 C py + 50 -0.695679 11 H s 22 -0.691030 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.727265D-01 + MO Center= -5.6D-01, 1.6D-01, -3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.971678 2 C px 30 -0.787261 6 C s + 18 0.556940 2 C pz 19 0.497387 3 H s + 38 0.499281 9 H s 46 -0.492676 10 C px + 21 0.481572 4 H s 49 0.478889 11 H s + 8 0.469519 1 C py 17 -0.459058 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.942800D-01 + MO Center= 1.2D-01, -1.1D-01, 9.8D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.316391 10 C px 17 -1.050106 2 C py + 8 0.890068 1 C py 52 -0.793091 12 H s + 16 -0.782062 2 C px 24 0.771837 5 H s + 9 -0.763840 1 C pz 6 -0.714807 1 C s + 35 0.703176 7 H s 37 -0.701451 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042330D+00 + MO Center= -6.1D-01, 1.7D-01, -3.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.734081 3 H s 18 0.692549 2 C pz + 39 0.638601 9 H s 50 -0.615922 11 H s + 19 -0.585589 3 H s 38 -0.566691 9 H s + 49 0.523957 11 H s 21 0.512386 4 H s + 22 -0.499585 4 H s 33 -0.413813 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053369D+00 + MO Center= 7.9D-01, -5.0D-01, 4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.427516 6 C py 35 1.282826 7 H s + 37 -1.233978 8 H s 31 0.868884 6 C px + 46 -0.768627 10 C px 28 -0.711880 6 C py + 22 0.651509 4 H s 8 -0.578809 1 C py + 33 -0.569067 6 C pz 52 0.527854 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077880D+00 + MO Center= -8.7D-01, 2.8D-01, -6.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.037944 9 H s 20 1.020095 3 H s + 50 0.866158 11 H s 22 -0.843311 4 H s + 38 0.659436 9 H s 19 -0.625172 3 H s + 9 0.564944 1 C pz 48 -0.531243 10 C pz + 49 -0.500694 11 H s 21 0.490162 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.088285D+00 + MO Center= -2.2D-01, -2.4D-01, 1.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.835917 5 H s 51 -0.675351 12 H s + 24 -0.650861 5 H s 32 -0.616780 6 C py + 31 -0.492932 6 C px 17 -0.475846 2 C py + 46 0.459989 10 C px 52 0.459818 12 H s + 7 -0.416428 1 C px 16 -0.407929 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.111357D+00 + MO Center= 4.1D-01, -6.1D-02, 1.0D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.936172 12 H s 24 0.903707 5 H s + 51 -0.811714 12 H s 23 -0.682146 5 H s + 31 0.665294 6 C px 37 -0.657127 8 H s + 35 -0.615883 7 H s 27 -0.413315 6 C px + 30 0.406817 6 C s 6 -0.391159 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146923D+00 + MO Center= -6.5D-01, 3.6D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.864425 12 H s 47 -0.813776 10 C py + 8 -0.785400 1 C py 24 -0.742949 5 H s + 46 -0.614708 10 C px 45 -0.580291 10 C s + 50 0.542947 11 H s 6 0.537202 1 C s + 49 -0.509298 11 H s 21 0.506295 4 H s + + Vector 47 Occ=0.000000D+00 E= 1.167192D+00 + MO Center= 2.0D-01, -1.9D-01, 1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.734826 2 C px 30 -1.660128 6 C s + 31 1.390935 6 C px 17 -1.364178 2 C py + 18 1.290967 2 C pz 15 0.714471 2 C s + 35 -0.714081 7 H s 37 -0.705017 8 H s + 45 0.692401 10 C s 6 0.681672 1 C s + + Vector 48 Occ=0.000000D+00 E= 1.424792D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.296700 6 C s 26 -1.251357 6 C s + 11 -0.929732 2 C s 15 0.899787 2 C s + 16 -0.813113 2 C px 37 -0.620459 8 H s + 35 -0.595485 7 H s 41 -0.543219 10 C s + 2 -0.538875 1 C s 45 0.537332 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.510731D+00 + MO Center= 6.4D-01, -4.2D-01, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.080797 2 C py 32 -2.219679 6 C py + 16 2.193524 2 C px 45 -1.462151 10 C s + 31 -1.404606 6 C px 18 -1.336385 2 C pz + 6 1.321890 1 C s 33 0.989149 6 C pz + 7 0.842993 1 C px 35 -0.778781 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.743514D+00 + MO Center= 4.6D-01, -2.6D-01, 1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.708656 6 C s 6 -2.000677 1 C s + 45 -1.830890 10 C s 15 -1.772750 2 C s + 16 -1.763529 2 C px 26 -1.305572 6 C s + 41 0.964822 10 C s 2 0.931953 1 C s + 31 -0.887877 6 C px 11 0.711190 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910046D+00 + MO Center= 5.2D-02, -6.4D-02, 2.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.943961 2 C s 45 -2.770867 10 C s + 6 -2.578500 1 C s 30 -2.190523 6 C s + 11 -1.628258 2 C s 41 0.983877 10 C s + 2 0.914416 1 C s 7 -0.593843 1 C px + 31 0.572603 6 C px 52 0.492504 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034138D+00 + MO Center= -5.4D-01, 1.3D-01, -2.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.110245 1 C s 45 -3.942711 10 C s + 17 2.174914 2 C py 16 1.600056 2 C px + 2 -1.521530 1 C s 41 1.464782 10 C s + 18 -0.943382 2 C pz 32 -0.854643 6 C py + 7 0.756555 1 C px 47 0.709604 10 C py center of mass -------------- - x = -0.01640778 y = 0.07433040 z = 0.11198685 + x = 0.16256982 y = -0.23422573 z = 0.09583823 moments of inertia (a.u.) ------------------ - 195.886751218427 -10.469212822741 7.581405685379 - -10.469212822741 212.322983749832 18.915978476512 - 7.581405685379 18.915978476512 381.147930492216 + 214.455568465231 -22.330772065374 -23.121978315295 + -22.330772065374 251.395497423085 78.281870115132 + -23.121978315295 78.281870115132 342.039438232262 Multipole analysis of the density --------------------------------- @@ -135453,19 +232053,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.256673 0.400958 0.400958 -1.058589 - 1 0 1 0 -0.240034 -0.941045 -0.941045 1.642057 - 1 0 0 1 -0.061353 -1.570781 -1.570781 3.080209 + 1 1 0 0 -0.156780 -2.109194 -2.109194 4.061608 + 1 0 1 0 0.054509 3.517854 3.517854 -6.981199 + 1 0 0 1 -0.120138 -1.203023 -1.203023 2.285908 - 2 2 0 0 -19.255844 -74.143950 -74.143950 129.032056 - 2 1 1 0 0.735048 -3.559256 -3.559256 7.853560 - 2 1 0 1 0.168597 2.488929 2.488929 -4.809261 - 2 0 2 0 -20.385523 -68.535455 -68.535455 116.685388 - 2 0 1 1 -0.715924 5.663019 5.663019 -12.041963 - 2 0 0 2 -21.145232 -16.908747 -16.908747 12.672263 + 2 2 0 0 -19.088849 -71.317878 -71.317878 123.546907 + 2 1 1 0 0.265923 -6.870347 -6.870347 14.006616 + 2 1 0 1 0.137810 -7.010805 -7.010805 14.159419 + 2 0 2 0 -19.381005 -60.821462 -60.821462 102.261919 + 2 0 1 1 -0.773145 24.562932 24.562932 -49.899009 + 2 0 0 2 -20.447482 -31.758155 -31.758155 43.068828 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -135486,28 +232147,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.440907 -1.294925 0.311342 0.001726 -0.003722 -0.003065 - 2 C 0.016360 0.220621 0.301673 0.013012 -0.021755 -0.004355 - 3 H -2.977904 -1.905830 -1.603566 -0.003330 -0.001902 -0.002476 - 4 H -3.945540 -0.095559 1.041266 0.004196 0.000716 -0.001718 - 5 H -2.272793 -2.999601 1.472453 -0.000335 -0.002204 -0.001851 - 6 C 2.363394 -1.262449 0.125234 0.003136 -0.005718 0.027348 - 7 H 2.394979 -3.136497 1.027703 0.003959 -0.003788 0.019555 - 8 H 4.112711 -0.200379 0.291569 0.001285 -0.000785 -0.002338 - 9 H 1.129497 -0.108761 -2.031855 -0.042154 0.057794 -0.011450 - 10 C 0.085848 2.758763 -0.205083 0.007175 -0.008312 -0.027132 - 11 H -1.575332 3.890795 0.007242 0.007253 -0.006572 0.007239 - 12 H 1.927625 3.665825 -0.323598 0.004076 -0.003754 0.000243 + 1 C -2.255788 -1.554324 0.367486 -0.000208 0.000351 0.000246 + 2 C 0.314155 -0.296585 0.234315 -0.000380 0.000332 0.001292 + 3 H -2.875601 -2.045408 -1.552449 0.000970 0.000673 -0.000182 + 4 H -3.678519 -0.264598 1.154560 -0.000878 0.000073 -0.000621 + 5 H -2.211712 -3.277909 1.506460 -0.000227 0.000142 -0.000202 + 6 C 2.416766 -1.316220 1.181721 -0.000162 -0.000013 0.000236 + 7 H 2.431663 -3.119426 2.159979 0.001306 -0.000516 -0.000681 + 8 H 4.229421 -0.383548 0.949290 -0.000557 0.000212 -0.001268 + 9 H -0.058341 1.716619 -3.253758 0.000535 -0.001827 0.000944 + 10 C 0.368250 2.143204 -1.267963 -0.000178 -0.000146 0.000644 + 11 H -1.059523 3.488790 -0.595352 0.000095 0.000730 -0.000599 + 12 H 2.223926 3.047831 -1.176173 -0.000316 -0.000012 0.000192 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 5 - neb: final energy -156.23213131682817 + neb: final energy -156.37265999343913 neb: running bead 6 NWChem DFT Module @@ -135517,6 +232178,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -135533,9 +232204,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -135564,7 +232235,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -135576,313 +232247,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 959.9 - Time prior to 1st pass: 959.9 + Time after variat. SCF: 151.0 + Time prior to 1st pass: 151.0 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.944D+05 #integrals = 8.828D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.2300337221 -2.77D+02 2.01D-04 3.95D-05 960.6 - d= 0,ls=0.0,diis 2 -156.2300432306 -9.51D-06 5.21D-05 1.94D-06 960.9 - d= 0,ls=0.0,diis 3 -156.2300430984 1.32D-07 3.00D-05 3.41D-06 961.2 - d= 0,ls=0.0,diis 4 -156.2300435224 -4.24D-07 9.19D-06 1.65D-07 961.5 - d= 0,ls=0.0,diis 5 -156.2300435429 -2.05D-08 3.28D-06 2.29D-08 961.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.2300435464 -3.45D-09 6.13D-07 8.11D-10 962.1 - d= 0,ls=0.0,diis 7 -156.2300435465 -1.23D-10 2.21D-07 3.72D-11 962.4 + d= 0,ls=0.0,diis 1 -156.3728645564 -2.76D+02 3.32D-05 2.61D-06 151.1 + d= 0,ls=0.0,diis 2 -156.3728651027 -5.46D-07 1.63D-05 3.33D-07 151.1 + d= 0,ls=0.0,diis 3 -156.3728650920 1.06D-08 9.96D-06 4.27D-07 151.1 - Total DFT energy = -156.230043546509 - One electron energy = -446.348028607578 - Coulomb energy = 194.326794194615 - Exchange-Corr. energy = -24.530517151543 - Nuclear repulsion energy = 120.321708017998 + Total DFT energy = -156.372865092025 + One electron energy = -444.580855116344 + Coulomb energy = 193.556373891306 + Exchange-Corr. energy = -24.588924496499 + Nuclear repulsion energy = 119.240540629511 - Numeric. integr. density = 31.999980587609 + Numeric. integr. density = 31.999994525245 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009034D+01 - MO Center= 1.3D+00, -6.8D-01, 2.2D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013011D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985557 6 C s + 10 0.985524 2 C s 11 0.109952 2 C s + 15 -0.094777 2 C s 30 0.032917 6 C s - Vector 5 Occ=2.000000D+00 E=-8.436141D-01 - MO Center= 1.1D-01, 8.1D-02, -3.7D-02, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.011323D+01 + MO Center= -1.0D+00, -5.8D-01, 8.4D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.452184 2 C s 45 0.184882 10 C s - 10 -0.173707 2 C s 6 0.167523 1 C s - 11 0.163923 2 C s + 1 0.922853 1 C s 40 -0.348414 10 C s + 2 0.106120 1 C s 6 -0.091273 1 C s + 41 -0.041879 10 C s 45 0.040775 10 C s - Vector 6 Occ=2.000000D+00 E=-7.039868D-01 - MO Center= -8.4D-01, -4.1D-01, 1.1D-01, r^2= 2.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.011245D+01 + MO Center= 2.2D-02, 8.9D-01, -5.7D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.574861 1 C s 45 -0.200248 10 C s - 1 -0.188637 1 C s 2 0.178774 1 C s + 40 0.922417 10 C s 1 0.347303 1 C s + 41 0.104416 10 C s 45 -0.085114 10 C s + 2 0.037515 1 C s 6 -0.026111 1 C s + 10 0.025181 2 C s - Vector 7 Occ=2.000000D+00 E=-6.658925D-01 - MO Center= 5.5D-01, 2.0D-01, 8.8D-02, r^2= 2.4D+00 + Vector 4 Occ=2.000000D+00 E=-1.010171D+01 + MO Center= 1.3D+00, -7.0D-01, 6.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.412055 6 C s 45 -0.404972 10 C s - 13 -0.176397 2 C py 26 0.161091 6 C s - 25 -0.157443 6 C s + 25 0.985094 6 C s 26 0.106428 6 C s + 30 -0.080872 6 C s 15 0.025139 2 C s - Vector 8 Occ=2.000000D+00 E=-5.309019D-01 - MO Center= 3.4D-01, 3.7D-01, 4.3D-02, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-8.028594D-01 + MO Center= 1.1D-01, -1.3D-01, 5.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.461145 2 C s 45 -0.326978 10 C s - 30 -0.304131 6 C s 43 -0.184625 10 C py - 6 -0.163686 1 C s + 15 0.333224 2 C s 6 0.240124 1 C s + 45 0.239207 10 C s 30 0.198623 6 C s + 11 0.171580 2 C s 10 -0.161971 2 C s + 26 0.113277 6 C s 25 -0.102609 6 C s + 40 -0.100138 10 C s 1 -0.099479 1 C s - Vector 9 Occ=2.000000D+00 E=-4.764560D-01 - MO Center= -2.1D-01, -2.0D-02, -1.6D-02, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-6.900087D-01 + MO Center= -5.1D-01, 3.6D-02, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.186745 1 C px 15 0.165842 2 C s + 6 0.484166 1 C s 45 -0.437469 10 C s + 1 -0.158726 1 C s 2 0.150142 1 C s + 40 0.143182 10 C s 41 -0.135052 10 C s + 13 -0.102925 2 C py 23 0.096533 5 H s + 12 -0.090194 2 C px 19 0.089885 3 H s - Vector 10 Occ=2.000000D+00 E=-4.497295D-01 - MO Center= 4.7D-02, -5.9D-02, 1.7D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.787033D-01 + MO Center= 4.5D-01, -1.8D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.222200 1 C py 27 0.199869 6 C px - 30 0.183209 6 C s 42 -0.163360 10 C px - 8 0.158193 1 C py + 30 0.416053 6 C s 45 -0.328370 10 C s + 6 -0.252487 1 C s 26 0.172552 6 C s + 25 -0.163651 6 C s 12 0.156164 2 C px + 40 0.107183 10 C s 41 -0.102828 10 C s + 34 0.095409 7 H s 36 0.093896 8 H s - Vector 11 Occ=2.000000D+00 E=-4.323756D-01 - MO Center= -5.4D-01, -3.8D-01, 6.7D-02, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.206834D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.261423 1 C pz 9 0.206633 1 C pz - 28 0.176035 6 C py 19 -0.156346 3 H s + 15 0.463969 2 C s 30 -0.282935 6 C s + 6 -0.187908 1 C s 45 -0.184829 10 C s + 27 -0.178705 6 C px 3 0.140517 1 C px + 43 -0.139469 10 C py 11 0.138765 2 C s + 10 -0.134519 2 C s 34 -0.127755 7 H s - Vector 12 Occ=2.000000D+00 E=-3.835478D-01 - MO Center= -3.1D-01, -4.4D-01, 1.4D-01, r^2= 3.2D+00 + Vector 9 Occ=2.000000D+00 E=-4.513698D-01 + MO Center= 4.5D-01, -2.8D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.188206 1 C pz 27 0.181732 6 C px - 23 0.178490 5 H s 24 0.174083 5 H s - 12 -0.165310 2 C px 28 -0.165209 6 C py - 43 -0.161803 10 C py 9 0.153237 1 C pz + 28 0.221712 6 C py 3 -0.174234 1 C px + 13 0.154595 2 C py 34 -0.151103 7 H s + 32 0.142994 6 C py 36 0.136024 8 H s + 12 0.129049 2 C px 42 0.129032 10 C px + 27 0.128225 6 C px 35 -0.121381 7 H s - Vector 13 Occ=2.000000D+00 E=-3.761649D-01 - MO Center= 1.7D-01, 8.7D-02, 1.4D-01, r^2= 4.1D+00 + Vector 10 Occ=2.000000D+00 E=-4.437761D-01 + MO Center= 1.4D-01, -2.0D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.231182 10 C px 28 0.215914 6 C py - 4 -0.188287 1 C py 46 -0.174538 10 C px - 32 0.160207 6 C py + 4 0.198514 1 C py 27 0.193613 6 C px + 12 -0.181489 2 C px 42 -0.180062 10 C px + 23 -0.155504 5 H s 51 -0.145066 12 H s + 8 0.142334 1 C py 46 -0.132477 10 C px + 30 0.123827 6 C s 43 -0.122324 10 C py - Vector 14 Occ=2.000000D+00 E=-3.604106D-01 - MO Center= -4.9D-02, 2.6D-01, 5.3D-02, r^2= 3.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.298753D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.222895 2 C px 3 0.220254 1 C px - 42 0.201610 10 C px 7 0.175939 1 C px - 27 0.172569 6 C px 52 0.162823 12 H s - 46 0.159749 10 C px + 5 0.210448 1 C pz 44 0.209468 10 C pz + 9 0.154643 1 C pz 48 0.154899 10 C pz + 38 -0.143070 9 H s 19 -0.141279 3 H s + 14 0.134209 2 C pz 21 0.132872 4 H s + 39 -0.131756 9 H s 20 -0.130946 3 H s - Vector 15 Occ=2.000000D+00 E=-3.403194D-01 - MO Center= 1.7D-02, 1.1D-01, -5.8D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.840101D-01 + MO Center= -7.2D-01, 2.4D-01, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.254427 2 C py 43 -0.195803 10 C py - 39 -0.191582 9 H s 17 0.188465 2 C py - 44 0.174998 10 C pz + 5 0.242083 1 C pz 44 -0.231975 10 C pz + 9 0.193721 1 C pz 48 -0.184909 10 C pz + 38 0.171987 9 H s 19 -0.167896 3 H s + 39 0.156630 9 H s 21 0.154067 4 H s + 20 -0.152507 3 H s 43 -0.151725 10 C py - Vector 16 Occ=2.000000D+00 E=-1.742155D-01 - MO Center= 6.5D-01, 2.2D-01, -1.1D-01, r^2= 2.6D+00 + Vector 13 Occ=2.000000D+00 E=-3.693154D-01 + MO Center= 4.9D-02, -6.3D-02, 5.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.425745 6 C pz 48 -0.399065 10 C pz - 29 0.330612 6 C pz 44 -0.309648 10 C pz - 18 0.209545 2 C pz 45 0.175146 10 C s - 39 0.168293 9 H s 14 0.152476 2 C pz + 42 0.247869 10 C px 4 0.197516 1 C py + 46 0.195097 10 C px 51 0.174579 12 H s + 23 -0.171455 5 H s 52 0.164549 12 H s + 24 -0.162370 5 H s 8 0.155479 1 C py + 28 -0.154233 6 C py 5 -0.123939 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.234164D-02 - MO Center= 4.2D-01, -2.8D-02, -2.2D-04, r^2= 2.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.652603D-01 + MO Center= -9.0D-02, -2.0D-02, -2.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.634561 2 C pz 33 -0.543833 6 C pz - 45 0.389152 10 C s 48 -0.351858 10 C pz - 14 0.349678 2 C pz 20 0.320756 3 H s - 29 -0.291795 6 C pz 30 0.280892 6 C s - 44 -0.204188 10 C pz 50 -0.173321 11 H s + 12 0.230925 2 C px 27 -0.208494 6 C px + 3 -0.204711 1 C px 42 -0.178674 10 C px + 7 -0.157730 1 C px 46 -0.153092 10 C px + 16 0.145170 2 C px 50 0.120650 11 H s + 22 0.115424 4 H s 31 -0.115054 6 C px - Vector 18 Occ=0.000000D+00 E= 3.289114D-02 - MO Center= 1.5D-01, 3.8D-01, -8.3D-01, r^2= 2.4D+00 + Vector 15 Occ=2.000000D+00 E=-3.339397D-01 + MO Center= 2.9D-01, -2.2D-01, 1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.229495 9 H s 45 -0.544196 10 C s - 18 0.446678 2 C pz 20 0.401339 3 H s - 48 0.395961 10 C pz 6 -0.312097 1 C s - 15 -0.298650 2 C s 38 0.242772 9 H s - 50 0.216650 11 H s 14 0.197059 2 C pz + 13 0.228241 2 C py 43 -0.216455 10 C py + 3 -0.201559 1 C px 47 -0.168968 10 C py + 17 0.157238 2 C py 12 0.155719 2 C px + 7 -0.154661 1 C px 4 -0.153891 1 C py + 35 0.153531 7 H s 37 -0.153458 8 H s - Vector 19 Occ=0.000000D+00 E= 1.286377D-01 - MO Center= -3.5D-01, -1.5D-01, 2.8D-01, r^2= 6.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.415192D-01 + MO Center= 5.9D-01, -3.7D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.392161 1 C s 24 -0.863371 5 H s - 22 -0.852377 4 H s 37 -0.645839 8 H s - 52 -0.645166 12 H s 30 0.593218 6 C s - 45 0.548766 10 C s 47 0.531360 10 C py - 35 -0.489903 7 H s 50 -0.486717 11 H s + 33 0.330052 6 C pz 29 0.303971 6 C pz + 18 0.269859 2 C pz 14 0.263084 2 C pz + 32 0.180207 6 C py 28 0.167532 6 C py + 13 0.155630 2 C py 17 0.152611 2 C py + 39 0.128907 9 H s 20 0.127775 3 H s - Vector 20 Occ=0.000000D+00 E= 1.615043D-01 - MO Center= -5.1D-01, 5.8D-01, 1.2D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.534303D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.099924 11 H s 46 0.867962 10 C px - 52 -0.797337 12 H s 22 0.731813 4 H s - 7 0.697473 1 C px 24 -0.665827 5 H s - 6 0.608656 1 C s 15 -0.442969 2 C s - 8 -0.398601 1 C py 35 0.362516 7 H s + 33 -0.553504 6 C pz 18 0.520328 2 C pz + 14 0.319984 2 C pz 17 0.312300 2 C py + 32 -0.307351 6 C py 29 -0.295199 6 C pz + 39 0.292623 9 H s 20 0.287599 3 H s + 22 -0.236096 4 H s 50 -0.223785 11 H s - Vector 21 Occ=0.000000D+00 E= 1.644652D-01 - MO Center= -3.3D-01, -6.5D-01, 4.1D-01, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.198734D-01 + MO Center= -2.0D-01, 4.6D-02, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.933419 1 C py 22 -0.935304 4 H s - 24 0.934250 5 H s 35 0.879018 7 H s - 37 -0.725473 8 H s 32 0.665666 6 C py - 6 0.512185 1 C s 45 -0.405863 10 C s - 15 -0.325981 2 C s 17 0.284553 2 C py + 6 1.250443 1 C s 45 1.228167 10 C s + 52 -0.693348 12 H s 24 -0.672107 5 H s + 30 0.654455 6 C s 22 -0.647415 4 H s + 50 -0.635821 11 H s 20 -0.627183 3 H s + 39 -0.611970 9 H s 37 -0.542273 8 H s - Vector 22 Occ=0.000000D+00 E= 1.766434D-01 - MO Center= -2.6D-01, -1.3D-01, -1.7D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 1.582504D-01 + MO Center= -1.3D-01, 2.3D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.611878 1 C s 20 -1.155723 3 H s - 37 0.814149 8 H s 45 -0.766330 10 C s - 52 0.750040 12 H s 30 -0.720210 6 C s - 22 -0.618521 4 H s 24 -0.550133 5 H s - 31 -0.454106 6 C px 50 0.409795 11 H s + 52 -0.851518 12 H s 46 0.813968 10 C px + 24 -0.726052 5 H s 50 0.705369 11 H s + 22 0.669579 4 H s 39 0.642931 9 H s + 37 -0.574888 8 H s 20 0.560534 3 H s + 8 -0.493037 1 C py 7 0.449781 1 C px - Vector 23 Occ=0.000000D+00 E= 1.991021D-01 - MO Center= 2.4D-01, 7.1D-01, 1.9D-02, r^2= 5.9D+00 + Vector 20 Occ=0.000000D+00 E= 1.664324D-01 + MO Center= 4.7D-01, -5.6D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.723084 10 C s 52 -1.004820 12 H s - 30 -0.988129 6 C s 50 -0.969099 11 H s - 35 0.697690 7 H s 37 0.654225 8 H s - 15 -0.635732 2 C s 20 -0.610058 3 H s - 9 -0.564521 1 C pz 24 0.406894 5 H s + 35 1.037833 7 H s 37 -0.864090 8 H s + 32 0.670148 6 C py 24 0.602330 5 H s + 6 0.556471 1 C s 45 -0.557124 10 C s + 8 0.543217 1 C py 22 -0.443008 4 H s + 20 -0.424298 3 H s 50 0.384527 11 H s - Vector 24 Occ=0.000000D+00 E= 2.058813D-01 - MO Center= -3.3D-01, -8.6D-01, 2.9D-02, r^2= 5.2D+00 + Vector 21 Occ=0.000000D+00 E= 1.834139D-01 + MO Center= -6.0D-01, 6.2D-02, -3.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.389034 6 C s 20 -1.179773 3 H s - 9 -1.086331 1 C pz 35 -0.862887 7 H s - 24 0.769505 5 H s 22 0.668246 4 H s - 37 -0.665471 8 H s 15 -0.456923 2 C s - 18 0.390039 2 C pz 39 0.383191 9 H s + 6 1.681836 1 C s 45 -1.575592 10 C s + 24 -0.893182 5 H s 20 -0.800865 3 H s + 39 0.794554 9 H s 52 0.750882 12 H s + 50 0.704292 11 H s 22 -0.691353 4 H s + 7 -0.290581 1 C px 37 0.284426 8 H s - Vector 25 Occ=0.000000D+00 E= 2.403339D-01 - MO Center= -1.6D-01, -2.3D-01, 2.1D-01, r^2= 4.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.913237D-01 + MO Center= 5.9D-01, -3.5D-01, 6.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.509267 2 C s 6 -0.962509 1 C s - 35 0.915324 7 H s 47 0.867677 10 C py - 8 -0.804650 1 C py 45 -0.798509 10 C s - 30 -0.769088 6 C s 7 -0.624927 1 C px - 31 0.621313 6 C px 22 0.553091 4 H s + 30 1.485305 6 C s 35 -0.900104 7 H s + 37 -0.899320 8 H s 45 -0.810277 10 C s + 39 0.720329 9 H s 52 0.604198 12 H s + 24 0.562569 5 H s 6 -0.553094 1 C s + 20 0.522317 3 H s 22 -0.474376 4 H s - Vector 26 Occ=0.000000D+00 E= 2.444212D-01 - MO Center= -3.3D-04, 3.2D-01, 1.9D-01, r^2= 5.9D+00 + Vector 23 Occ=0.000000D+00 E= 1.994166D-01 + MO Center= -4.0D-01, -1.6D-01, 5.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.270642 2 C s 46 1.037444 10 C px - 50 1.025807 11 H s 52 -1.008684 12 H s - 7 -0.873412 1 C px 24 0.770213 5 H s - 6 -0.702941 1 C s 37 0.688932 8 H s - 35 -0.681870 7 H s 32 -0.654864 6 C py + 30 1.064231 6 C s 20 -0.899635 3 H s + 22 0.878309 4 H s 9 -0.864827 1 C pz + 50 0.715774 11 H s 35 -0.673891 7 H s + 48 -0.594987 10 C pz 39 -0.569980 9 H s + 37 -0.534482 8 H s 45 -0.473845 10 C s - Vector 27 Occ=0.000000D+00 E= 3.444097D-01 - MO Center= 2.9D-01, 2.1D-01, 6.7D-02, r^2= 4.5D+00 + Vector 24 Occ=0.000000D+00 E= 2.043865D-01 + MO Center= -7.8D-01, 5.0D-01, -5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.732015 2 C py 16 1.539716 2 C px - 47 1.487644 10 C py 32 -1.434041 6 C py - 45 -1.357734 10 C s 7 1.139126 1 C px - 15 1.111599 2 C s 37 1.006714 8 H s - 35 -0.998079 7 H s 6 0.942601 1 C s + 50 -1.082965 11 H s 39 1.046527 9 H s + 20 -0.909822 3 H s 22 0.883482 4 H s + 48 0.827696 10 C pz 9 -0.719199 1 C pz + 47 0.571859 10 C py 8 -0.413178 1 C py + 44 0.212213 10 C pz 46 -0.198969 10 C px - Vector 28 Occ=0.000000D+00 E= 3.943345D-01 - MO Center= 8.3D-01, -3.1D-01, 1.6D-01, r^2= 3.6D+00 + Vector 25 Occ=0.000000D+00 E= 2.350691D-01 + MO Center= 2.6D-01, -6.8D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.399963 6 C s 16 2.242625 2 C px - 31 2.188497 6 C px 17 -1.764347 2 C py - 15 1.515124 2 C s 32 -0.987648 6 C py - 47 -0.854821 10 C py 8 0.826322 1 C py - 46 -0.807606 10 C px 52 0.750116 12 H s + 52 -1.086489 12 H s 24 1.009874 5 H s + 46 0.878654 10 C px 37 0.771982 8 H s + 35 -0.699000 7 H s 8 0.619352 1 C py + 22 -0.587239 4 H s 50 0.532108 11 H s + 7 -0.499325 1 C px 32 -0.476147 6 C py - Vector 29 Occ=0.000000D+00 E= 6.444826D-01 - MO Center= -4.4D-01, 8.7D-02, -5.5D-02, r^2= 3.5D+00 + Vector 26 Occ=0.000000D+00 E= 2.490886D-01 + MO Center= -2.5D-01, 1.4D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.621703 1 C py 46 -0.540581 10 C px - 4 -0.482939 1 C py 42 0.404521 10 C px - 31 0.391429 6 C px 23 0.367037 5 H s - 9 -0.358143 1 C pz 27 -0.357500 6 C px - 39 0.331586 9 H s 49 -0.284914 11 H s + 15 2.843670 2 C s 6 -1.128473 1 C s + 45 -1.048099 10 C s 7 -0.933801 1 C px + 47 0.912385 10 C py 30 -0.693079 6 C s + 16 -0.598881 2 C px 8 -0.579924 1 C py + 48 -0.517749 10 C pz 18 -0.331346 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447341D-01 + MO Center= 2.7D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.796459 2 C py 7 1.295769 1 C px + 16 1.264576 2 C px 32 -1.150510 6 C py + 37 1.121829 8 H s 6 1.114392 1 C s + 45 -1.109293 10 C s 47 1.111283 10 C py + 35 -1.087782 7 H s 18 -0.796932 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.349871D-01 + MO Center= 1.0D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.862729 6 C s 16 -2.578458 2 C px + 31 -2.393910 6 C px 15 -2.325487 2 C s + 17 1.200155 2 C py 18 -1.204086 2 C pz + 32 1.177469 6 C py 33 -1.092221 6 C pz + 8 -0.848470 1 C py 46 0.811182 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.492740D-01 + MO Center= -3.7D-01, 7.6D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.611305 10 C px 8 0.565769 1 C py + 42 0.463778 10 C px 4 -0.443521 1 C py + 9 -0.374664 1 C pz 23 0.369958 5 H s + 51 0.354606 12 H s 27 -0.310834 6 C px + 47 -0.275389 10 C py 5 0.273162 1 C pz + + Vector 30 Occ=0.000000D+00 E= 6.914021D-01 + MO Center= -1.7D-01, -3.2D-01, 8.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.983934 1 C px 3 -0.634388 1 C px + 32 -0.612248 6 C py 47 0.522634 10 C py + 46 -0.442048 10 C px 16 0.436298 2 C px + 31 -0.413863 6 C px 48 -0.383053 10 C pz + 43 -0.347619 10 C py 34 -0.312088 7 H s + + Vector 31 Occ=0.000000D+00 E= 7.010266D-01 + MO Center= 3.1D-01, -1.9D-01, 8.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.626388 10 C py 29 -0.578723 6 C pz + 9 0.551643 1 C pz 33 0.483281 6 C pz + 14 -0.420567 2 C pz 16 -0.369346 2 C px + 43 -0.358411 10 C py 7 -0.318142 1 C px + 13 -0.282027 2 C py 48 0.283375 10 C pz + + Vector 32 Occ=0.000000D+00 E= 7.110188D-01 + MO Center= 8.1D-02, 1.9D-01, -6.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.777153 10 C py 16 0.768158 2 C px + 15 -0.689163 2 C s 48 0.662247 10 C pz + 8 0.609697 1 C py 7 0.580092 1 C px + 43 0.517414 10 C py 18 0.461288 2 C pz + 30 -0.462562 6 C s 44 -0.445067 10 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678435D-01 + MO Center= -3.8D-01, 9.4D-02, -1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.885105 10 C pz 9 0.872894 1 C pz + 8 0.551091 1 C py 44 0.530624 10 C pz + 5 -0.510161 1 C pz 47 -0.491786 10 C py + 19 0.339619 3 H s 38 -0.339974 9 H s + 4 -0.332966 1 C py 21 -0.306716 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.119371D-01 + MO Center= 7.1D-01, -3.9D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.818906 6 C pz 29 -0.716926 6 C pz + 32 0.496031 6 C py 28 -0.438545 6 C py + 18 -0.382095 2 C pz 14 0.376392 2 C pz + 17 -0.359879 2 C py 16 0.276423 2 C px + 48 -0.266285 10 C pz 13 0.257904 2 C py + + Vector 35 Occ=0.000000D+00 E= 8.405846D-01 + MO Center= 6.9D-02, -1.7D-01, 8.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.038035 2 C py 47 0.795233 10 C py + 7 0.656814 1 C px 13 -0.643235 2 C py + 16 0.601691 2 C px 48 -0.482482 10 C pz + 8 0.471528 1 C py 18 -0.447681 2 C pz + 34 0.411124 7 H s 23 0.387185 5 H s + + Vector 36 Occ=0.000000D+00 E= 8.499041D-01 + MO Center= 1.2D+00, -6.4D-01, 5.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.673409 8 H s 31 0.651004 6 C px + 34 -0.556662 7 H s 7 0.536757 1 C px + 12 -0.504181 2 C px 30 0.498155 6 C s + 27 -0.465711 6 C px 46 0.341209 10 C px + 33 0.314743 6 C pz 16 0.304391 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.980709D-01 + MO Center= -8.2D-02, 4.4D-03, 6.1D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.545496 2 C px 18 1.347340 2 C pz + 30 -1.307512 6 C s 9 -0.984444 1 C pz + 46 -0.944984 10 C px 6 0.755510 1 C s + 45 0.736042 10 C s 48 -0.639395 10 C pz + 8 0.556627 1 C py 24 0.554443 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.327931D-01 + MO Center= -1.4D-01, -1.5D-02, -1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.052880 1 C py 48 1.040637 10 C pz + 16 0.985202 2 C px 17 -0.966200 2 C py + 9 0.895524 1 C pz 18 -0.795284 2 C pz + 46 -0.766237 10 C px 47 0.717186 10 C py + 50 -0.675232 11 H s 22 -0.669172 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.724988D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.968156 2 C px 30 -0.779902 6 C s + 18 0.535778 2 C pz 38 0.499457 9 H s + 19 0.494627 3 H s 46 -0.496492 10 C px + 21 0.483104 4 H s 49 0.483070 11 H s + 8 0.462624 1 C py 17 -0.457855 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.940819D-01 + MO Center= 1.2D-01, -1.2D-01, 1.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.313627 10 C px 17 -1.051027 2 C py + 8 0.907216 1 C py 52 -0.782577 12 H s + 24 0.774424 5 H s 16 -0.767124 2 C px + 9 -0.750516 1 C pz 6 -0.708734 1 C s + 35 0.703673 7 H s 37 -0.701202 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042620D+00 + MO Center= -6.5D-01, 2.0D-01, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.720527 3 H s 18 0.691277 2 C pz + 39 0.645361 9 H s 50 -0.625203 11 H s + 19 -0.583343 3 H s 38 -0.572292 9 H s + 22 -0.536924 4 H s 49 0.534031 11 H s + 21 0.527321 4 H s 33 -0.392351 6 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053157D+00 + MO Center= 8.4D-01, -5.2D-01, 4.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.442799 6 C py 35 1.298017 7 H s + 37 -1.256281 8 H s 31 0.895701 6 C px + 46 -0.764941 10 C px 28 -0.719293 6 C py + 22 0.600734 4 H s 33 -0.589182 6 C pz + 8 -0.575049 1 C py 52 0.512352 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077543D+00 + MO Center= -9.2D-01, 3.0D-01, -6.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.022608 9 H s 20 1.017195 3 H s + 50 0.887807 11 H s 22 -0.871786 4 H s + 38 0.644412 9 H s 19 -0.624137 3 H s + 9 0.574077 1 C pz 48 -0.544788 10 C pz + 49 -0.518351 11 H s 21 0.512152 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087710D+00 + MO Center= -1.8D-01, -2.0D-01, 1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.825662 5 H s 51 -0.701219 12 H s + 24 -0.642914 5 H s 32 -0.606239 6 C py + 52 0.496227 12 H s 17 -0.485529 2 C py + 31 -0.474010 6 C px 46 0.450415 10 C px + 7 -0.409944 1 C px 16 -0.406752 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.110709D+00 + MO Center= 4.0D-01, -9.4D-02, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.944884 12 H s 24 0.910472 5 H s + 51 -0.804099 12 H s 23 -0.699579 5 H s + 31 0.673778 6 C px 37 -0.660036 8 H s + 35 -0.609302 7 H s 27 -0.415643 6 C px + 30 0.394718 6 C s 6 -0.373018 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.146428D+00 + MO Center= -6.7D-01, 3.4D-01, -3.8D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.857160 12 H s 8 0.798264 1 C py + 47 0.788249 10 C py 24 0.753149 5 H s + 46 0.626338 10 C px 45 0.586444 10 C s + 6 -0.538031 1 C s 50 -0.524533 11 H s + 21 -0.507268 4 H s 49 0.503947 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167400D+00 + MO Center= 2.2D-01, -1.9D-01, 1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739077 2 C px 30 -1.660700 6 C s + 31 1.390390 6 C px 17 -1.354789 2 C py + 18 1.307314 2 C pz 15 0.717747 2 C s + 35 -0.715278 7 H s 37 -0.712039 8 H s + 6 0.689767 1 C s 45 0.685435 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.424216D+00 + MO Center= 4.9D-01, -3.2D-01, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.293603 6 C s 26 -1.249832 6 C s + 11 -0.930687 2 C s 15 0.902209 2 C s + 16 -0.809252 2 C px 37 -0.618326 8 H s + 35 -0.596634 7 H s 41 -0.543474 10 C s + 2 -0.538885 1 C s 45 0.531849 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.511193D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.082969 2 C py 32 -2.210066 6 C py + 16 2.188153 2 C px 45 -1.439294 10 C s + 31 -1.414042 6 C px 18 -1.341842 2 C pz + 6 1.328937 1 C s 33 0.984708 6 C pz + 7 0.850817 1 C px 35 -0.770732 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742463D+00 + MO Center= 4.5D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.716034 6 C s 6 -1.977791 1 C s + 45 -1.845650 10 C s 15 -1.778856 2 C s + 16 -1.744109 2 C px 26 -1.308027 6 C s + 41 0.962394 10 C s 2 0.930055 1 C s + 31 -0.900392 6 C px 11 0.713110 2 C s + + Vector 51 Occ=0.000000D+00 E= 1.910813D+00 + MO Center= 4.7D-02, -7.4D-02, 2.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.937391 2 C s 45 -2.749141 10 C s + 6 -2.606298 1 C s 30 -2.185846 6 C s + 11 -1.625975 2 C s 41 0.976764 10 C s + 2 0.927151 1 C s 7 -0.598016 1 C px + 31 0.572548 6 C px 52 0.495719 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034298D+00 + MO Center= -5.4D-01, 1.4D-01, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.099118 1 C s 45 -3.964297 10 C s + 17 2.189439 2 C py 16 1.600062 2 C px + 2 -1.515411 1 C s 41 1.469123 10 C s + 18 -0.955121 2 C pz 32 -0.863811 6 C py + 7 0.756547 1 C px 47 0.709424 10 C py center of mass -------------- - x = 0.02190429 y = 0.00782011 z = 0.12166940 + x = 0.16264349 y = -0.23539473 z = 0.08993212 moments of inertia (a.u.) ------------------ - 196.332903625511 -11.870240368889 -1.047733116814 - -11.870240368889 216.622848524877 33.718103251685 - -1.047733116814 33.718103251685 376.870130046143 + 215.098659653600 -22.321437710561 -23.332262265022 + -22.321437710561 251.492778658453 78.636944986709 + -23.332262265022 78.636944986709 342.019512028337 Multipole analysis of the density --------------------------------- @@ -135891,19 +232821,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.333124 -0.100998 -0.100998 -0.131127 - 1 0 1 0 -0.119014 -0.076481 -0.076481 0.033948 - 1 0 0 1 -0.084009 -1.700197 -1.700197 3.316386 + 1 1 0 0 -0.158016 -2.106156 -2.106156 4.054295 + 1 0 1 0 0.059326 3.529570 3.529570 -6.999815 + 1 0 0 1 -0.112751 -1.122166 -1.122166 2.131580 - 2 2 0 0 -19.300959 -73.966232 -73.966232 128.631505 - 2 1 1 0 0.678133 -4.082757 -4.082757 8.843646 - 2 1 0 1 -0.442935 -0.263354 -0.263354 0.083772 - 2 0 2 0 -20.054411 -67.302464 -67.302464 114.550517 - 2 0 1 1 0.311330 10.410770 10.410770 -20.510209 - 2 0 0 2 -21.455676 -18.352354 -18.352354 15.249033 + 2 2 0 0 -19.093533 -71.229718 -71.229718 123.365904 + 2 1 1 0 0.266359 -6.866807 -6.866807 13.999973 + 2 1 0 1 0.156159 -7.067777 -7.067777 14.291713 + 2 0 2 0 -19.386847 -60.915919 -60.915919 102.444992 + 2 0 1 1 -0.789271 24.658734 24.658734 -50.106739 + 2 0 0 2 -20.429946 -31.869273 -31.869273 43.308601 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -135924,28 +232915,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.426762 -1.319632 0.314485 -0.001821 0.002504 -0.003828 - 2 C 0.137365 0.008804 0.327305 -0.010995 0.020245 -0.009429 - 3 H -2.983853 -1.896149 -1.604791 -0.002895 -0.002320 -0.002344 - 4 H -3.920441 -0.085220 1.040277 -0.001798 0.000301 -0.002228 - 5 H -2.294255 -3.014782 1.474267 0.002832 0.002645 -0.001998 - 6 C 2.378665 -1.293703 0.407747 -0.000049 0.004018 -0.028523 - 7 H 2.437229 -3.196008 1.091161 -0.002378 0.010634 0.004762 - 8 H 4.120792 -0.211067 0.265333 -0.001199 0.005249 -0.001166 - 9 H 0.750726 0.554682 -2.130105 0.027402 -0.063566 0.006667 - 10 C 0.139214 2.672429 -0.465169 -0.006267 0.010783 0.023678 - 11 H -1.541340 3.813033 -0.031597 -0.003125 0.008822 0.016973 - 12 H 1.929122 3.662069 -0.294362 0.000293 0.000683 -0.002565 + 1 C -2.253070 -1.557981 0.364138 -0.000179 0.000271 0.000326 + 2 C 0.317347 -0.302634 0.216911 -0.000311 0.000174 0.001134 + 3 H -2.896803 -2.029099 -1.552398 0.000999 0.000706 -0.000118 + 4 H -3.661843 -0.271344 1.181338 -0.000758 0.000119 -0.000495 + 5 H -2.200644 -3.291723 1.487809 -0.000268 0.000047 -0.000121 + 6 C 2.415914 -1.315557 1.181923 -0.000130 -0.000064 0.000502 + 7 H 2.425213 -3.114276 2.169822 0.001381 -0.000681 -0.000519 + 8 H 4.230451 -0.383425 0.962752 -0.000488 0.000116 -0.000974 + 9 H -0.114084 1.754642 -3.258901 0.000244 -0.000870 0.000434 + 10 C 0.365123 2.144390 -1.276906 -0.000196 -0.000215 0.000397 + 11 H -1.032274 3.498868 -0.559071 0.000022 0.000571 -0.000776 + 12 H 2.232394 3.027236 -1.216160 -0.000316 -0.000175 0.000210 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 6 - neb: final energy -156.23004354650891 + neb: final energy -156.37286509202517 neb: running bead 7 NWChem DFT Module @@ -135955,6 +232946,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -135971,9 +232972,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -136002,7 +233003,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -136014,313 +233015,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 963.1 - Time prior to 1st pass: 963.1 + Time after variat. SCF: 151.5 + Time prior to 1st pass: 151.5 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.943D+05 #integrals = 8.851D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3208851764 -2.77D+02 1.24D-04 2.77D-05 963.7 - d= 0,ls=0.0,diis 2 -156.3208915229 -6.35D-06 3.11D-05 6.89D-07 964.0 - d= 0,ls=0.0,diis 3 -156.3208915283 -5.41D-09 1.55D-05 9.53D-07 964.3 - d= 0,ls=0.0,diis 4 -156.3208916516 -1.23D-07 3.59D-06 3.60D-08 964.6 - d= 0,ls=0.0,diis 5 -156.3208916555 -3.95D-09 1.35D-06 6.51D-09 964.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3208916564 -8.67D-10 2.62D-07 1.16D-10 965.1 - d= 0,ls=0.0,diis 7 -156.3208916564 -2.13D-11 4.44D-08 1.80D-12 965.4 + d= 0,ls=0.0,diis 1 -156.3730178361 -2.76D+02 2.98D-05 2.06D-06 151.5 + d= 0,ls=0.0,diis 2 -156.3730182733 -4.37D-07 1.60D-05 3.14D-07 151.6 + d= 0,ls=0.0,diis 3 -156.3730182617 1.16D-08 9.71D-06 4.11D-07 151.6 - Total DFT energy = -156.320891656427 - One electron energy = -446.986507439680 - Coulomb energy = 194.740720901883 - Exchange-Corr. energy = -24.586917914698 - Nuclear repulsion energy = 120.511812796068 + Total DFT energy = -156.373018261697 + One electron energy = -444.572074034108 + Coulomb energy = 193.551900687632 + Exchange-Corr. energy = -24.588884274702 + Nuclear repulsion energy = 119.236039359482 - Numeric. integr. density = 32.000017803629 + Numeric. integr. density = 31.999995282783 - Total iterative time = 2.3s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009324D+01 - MO Center= 1.3D+00, -6.7D-01, 3.0D-01, r^2= 2.9D-02 + Vector 1 Occ=2.000000D+00 E=-1.013010D+01 + MO Center= 1.7D-01, -1.6D-01, 1.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985411 6 C s + 10 0.985520 2 C s 11 0.109945 2 C s + 15 -0.094782 2 C s 30 0.032960 6 C s - Vector 5 Occ=2.000000D+00 E=-8.219899D-01 - MO Center= 9.0D-02, 8.6D-02, 1.7D-02, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.011319D+01 + MO Center= -9.6D-01, -5.0D-01, 4.9D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.372486 2 C s 45 0.253867 10 C s - 6 0.191816 1 C s 10 -0.163982 2 C s - 11 0.162704 2 C s 30 0.159935 6 C s + 1 0.901922 1 C s 40 -0.399597 10 C s + 2 0.103845 1 C s 6 -0.089658 1 C s + 41 -0.047665 10 C s 45 0.045488 10 C s - Vector 6 Occ=2.000000D+00 E=-6.960226D-01 - MO Center= -7.9D-01, -2.7D-01, 7.2D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.011250D+01 + MO Center= -3.2D-02, 8.1D-01, -5.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.559474 1 C s 45 -0.299505 10 C s - 1 -0.182921 1 C s 2 0.172907 1 C s + 40 0.901425 10 C s 1 0.398509 1 C s + 41 0.101911 10 C s 45 -0.082775 10 C s + 2 0.043409 1 C s 6 -0.031139 1 C s + 10 0.025950 2 C s - Vector 7 Occ=2.000000D+00 E=-6.731726D-01 - MO Center= 5.7D-01, 9.2D-02, 7.8D-02, r^2= 2.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.010174D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.423344 6 C s 45 -0.400750 10 C s - 26 0.170499 6 C s 25 -0.164001 6 C s + 25 0.985092 6 C s 26 0.106428 6 C s + 30 -0.080898 6 C s 15 0.025154 2 C s - Vector 8 Occ=2.000000D+00 E=-5.185369D-01 - MO Center= 3.3D-01, 8.5D-02, 9.8D-02, r^2= 3.7D+00 + Vector 5 Occ=2.000000D+00 E=-8.028345D-01 + MO Center= 1.1D-01, -1.3D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476983 2 C s 30 -0.285431 6 C s - 45 -0.248730 10 C s 6 -0.181418 1 C s - 43 -0.180918 10 C py 27 -0.169248 6 C px + 15 0.333059 2 C s 6 0.240058 1 C s + 45 0.239209 10 C s 30 0.198836 6 C s + 11 0.171646 2 C s 10 -0.161987 2 C s + 26 0.113354 6 C s 25 -0.102687 6 C s + 40 -0.100028 10 C s 1 -0.099517 1 C s - Vector 9 Occ=2.000000D+00 E=-4.655711D-01 - MO Center= -5.7D-02, 2.9D-01, -6.3D-02, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.900294D-01 + MO Center= -5.0D-01, 5.3D-02, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.180535 10 C py 49 0.154613 11 H s + 6 0.480400 1 C s 45 -0.442134 10 C s + 1 -0.157472 1 C s 2 0.148931 1 C s + 40 0.144739 10 C s 41 -0.136572 10 C s + 13 -0.104314 2 C py 23 0.095988 5 H s + 51 -0.090430 12 H s 19 0.088963 3 H s - Vector 10 Occ=2.000000D+00 E=-4.459524D-01 - MO Center= 1.5D-01, -7.1D-02, 1.7D-01, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786963D-01 + MO Center= 4.4D-01, -1.9D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.208467 1 C py 42 -0.192957 10 C px - 12 -0.189254 2 C px 27 0.181119 6 C px - 30 0.157586 6 C s + 30 0.416309 6 C s 45 -0.322008 10 C s + 6 -0.259746 1 C s 26 0.172695 6 C s + 25 -0.163774 6 C s 12 0.157230 2 C px + 40 0.105150 10 C s 41 -0.100935 10 C s + 34 0.095367 7 H s 36 0.094139 8 H s - Vector 11 Occ=2.000000D+00 E=-4.321420D-01 - MO Center= -1.3D-01, -2.1D-01, 6.2D-02, r^2= 3.2D+00 + Vector 8 Occ=2.000000D+00 E=-5.206819D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.210216 6 C py 44 0.167867 10 C pz - 21 0.153715 4 H s + 15 0.463908 2 C s 30 -0.282831 6 C s + 6 -0.187672 1 C s 45 -0.185026 10 C s + 27 -0.178258 6 C px 3 0.140290 1 C px + 43 -0.139723 10 C py 11 0.138810 2 C s + 10 -0.134533 2 C s 34 -0.127536 7 H s - Vector 12 Occ=2.000000D+00 E=-3.926330D-01 - MO Center= -7.7D-01, -3.3D-01, -1.1D-01, r^2= 3.0D+00 + Vector 9 Occ=2.000000D+00 E=-4.514452D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.308649 1 C pz 9 0.246062 1 C pz - 19 -0.206536 3 H s 20 -0.194854 3 H s + 28 0.219913 6 C py 3 -0.174119 1 C px + 13 0.156159 2 C py 34 -0.149721 7 H s + 32 0.141897 6 C py 36 0.137631 8 H s + 27 0.132193 6 C px 12 0.125957 2 C px + 42 0.126314 10 C px 35 -0.120434 7 H s - Vector 13 Occ=2.000000D+00 E=-3.735192D-01 - MO Center= -1.5D-01, -2.6D-01, 2.4D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.437270D-01 + MO Center= 1.5D-01, -1.9D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.207672 1 C py 27 -0.192885 6 C px - 3 -0.183443 1 C px 21 0.181497 4 H s - 22 0.176833 4 H s 8 0.166062 1 C py - 36 -0.166561 8 H s 42 0.161949 10 C px - 37 -0.161078 8 H s + 4 0.198201 1 C py 27 0.191096 6 C px + 12 -0.184094 2 C px 42 -0.182859 10 C px + 23 -0.154778 5 H s 51 -0.146172 12 H s + 8 0.142016 1 C py 46 -0.134513 10 C px + 30 0.124251 6 C s 16 -0.121470 2 C px - Vector 14 Occ=2.000000D+00 E=-3.565109D-01 - MO Center= -8.5D-02, 5.8D-01, -1.7D-02, r^2= 3.1D+00 + Vector 11 Occ=2.000000D+00 E=-4.298580D-01 + MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.249743 10 C px 12 0.242343 2 C px - 3 -0.203774 1 C px 46 -0.201480 10 C px - 52 -0.197457 12 H s 51 -0.185381 12 H s - 27 -0.161812 6 C px 7 -0.160361 1 C px + 5 0.211225 1 C pz 44 0.210425 10 C pz + 9 0.155341 1 C pz 48 0.155522 10 C pz + 38 -0.141538 9 H s 19 -0.140269 3 H s + 14 0.134480 2 C pz 21 0.133991 4 H s + 49 0.132249 11 H s 20 -0.129907 3 H s - Vector 15 Occ=2.000000D+00 E=-3.240787D-01 - MO Center= 1.4D-01, 1.5D-01, 1.4D-02, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-3.840351D-01 + MO Center= -7.3D-01, 2.5D-01, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.297947 2 C py 44 0.223841 10 C pz - 17 0.218051 2 C py 43 -0.204898 10 C py - 48 0.184521 10 C pz 4 -0.154477 1 C py - 47 -0.154577 10 C py 35 0.151749 7 H s + 5 0.240816 1 C pz 44 -0.233507 10 C pz + 9 0.192711 1 C pz 48 -0.186367 10 C pz + 38 0.169637 9 H s 19 -0.166235 3 H s + 21 0.156206 4 H s 39 0.154435 9 H s + 49 -0.152218 11 H s 20 -0.151010 3 H s - Vector 16 Occ=2.000000D+00 E=-2.229314D-01 - MO Center= 6.2D-01, -2.0D-01, 1.2D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692901D-01 + MO Center= 5.1D-02, -7.6D-02, 4.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.371396 6 C pz 29 0.336677 6 C pz - 18 0.329451 2 C pz 14 0.287564 2 C pz - 48 -0.188264 10 C pz 44 -0.184400 10 C pz - 39 0.153679 9 H s + 42 0.246820 10 C px 4 0.196870 1 C py + 46 0.194269 10 C px 51 0.174713 12 H s + 23 -0.172249 5 H s 52 0.164756 12 H s + 24 -0.163056 5 H s 8 0.155097 1 C py + 28 -0.154202 6 C py 5 -0.126296 1 C pz - Vector 17 Occ=0.000000D+00 E= 2.964181D-02 - MO Center= 4.1D-01, -3.1D-01, 1.4D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.651633D-01 + MO Center= -8.7D-02, -2.3D-02, -2.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.637858 2 C pz 33 -0.583898 6 C pz - 20 0.449031 3 H s 39 0.394570 9 H s - 14 0.368205 2 C pz 29 -0.294500 6 C pz - 6 -0.211175 1 C s 9 0.172394 1 C pz - 52 -0.159391 12 H s 32 -0.150919 6 C py + 12 0.230141 2 C px 27 -0.207315 6 C px + 3 -0.204490 1 C px 42 -0.179245 10 C px + 7 -0.157702 1 C px 46 -0.153579 10 C px + 16 0.144780 2 C px 50 0.118042 11 H s + 31 -0.114238 6 C px 22 0.113640 4 H s - Vector 18 Occ=0.000000D+00 E= 1.061709D-01 - MO Center= -3.1D-01, 5.8D-01, -3.4D-01, r^2= 4.8D+00 + Vector 15 Occ=2.000000D+00 E=-3.340459D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.185159 10 C s 6 0.963888 1 C s - 39 -0.906046 9 H s 50 -0.700454 11 H s - 22 -0.677392 4 H s 20 -0.464846 3 H s - 30 0.436473 6 C s 15 0.429321 2 C s - 48 -0.431451 10 C pz 37 -0.428792 8 H s + 13 0.228024 2 C py 43 -0.218013 10 C py + 3 -0.202636 1 C px 47 -0.170282 10 C py + 17 0.157147 2 C py 12 0.156362 2 C px + 7 -0.155457 1 C px 35 0.153427 7 H s + 37 -0.153424 8 H s 4 -0.152605 1 C py - Vector 19 Occ=0.000000D+00 E= 1.487097D-01 - MO Center= 2.5D-01, 1.1D-01, 1.1D-02, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.416055D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.963425 5 H s 6 0.878767 1 C s - 52 -0.858117 12 H s 39 0.769474 9 H s - 37 -0.655079 8 H s 30 0.597314 6 C s - 46 0.541731 10 C px 48 0.533416 10 C pz - 31 0.448839 6 C px 35 -0.447062 7 H s + 33 0.328065 6 C pz 29 0.302321 6 C pz + 18 0.268522 2 C pz 14 0.263012 2 C pz + 32 0.182558 6 C py 28 0.169384 6 C py + 13 0.155676 2 C py 17 0.153595 2 C py + 39 0.128075 9 H s 20 0.127150 3 H s - Vector 20 Occ=0.000000D+00 E= 1.650637D-01 - MO Center= 2.0D-01, 3.1D-01, 5.9D-03, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.546849D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.963754 11 H s 35 0.943896 7 H s - 46 0.773809 10 C px 52 -0.668798 12 H s - 39 -0.656756 9 H s 32 0.573295 6 C py - 48 -0.522536 10 C pz 37 -0.485752 8 H s - 7 0.480737 1 C px 22 0.360117 4 H s + 33 -0.551424 6 C pz 18 0.521474 2 C pz + 14 0.319642 2 C pz 17 0.311915 2 C py + 32 -0.310790 6 C py 29 -0.294601 6 C pz + 39 0.284921 9 H s 20 0.280989 3 H s + 22 -0.242641 4 H s 50 -0.233095 11 H s - Vector 21 Occ=0.000000D+00 E= 1.711714D-01 - MO Center= -3.3D-01, -2.6D-01, 1.5D-01, r^2= 5.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.198621D-01 + MO Center= -2.0D-01, 3.8D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.028181 4 H s 8 -0.905660 1 C py - 37 0.898799 8 H s 24 -0.847077 5 H s - 45 0.692920 10 C s 39 -0.638068 9 H s - 47 -0.486731 10 C py 30 -0.476877 6 C s - 32 -0.448079 6 C py 20 -0.341848 3 H s + 6 1.247617 1 C s 45 1.229446 10 C s + 52 -0.694266 12 H s 24 -0.676040 5 H s + 30 0.657033 6 C s 22 -0.641775 4 H s + 50 -0.631991 11 H s 20 -0.626986 3 H s + 39 -0.614188 9 H s 37 -0.539831 8 H s - Vector 22 Occ=0.000000D+00 E= 1.790991D-01 - MO Center= -7.5D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.580910D-01 + MO Center= -1.5D-01, 2.0D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.834034 1 C s 20 -1.122833 3 H s - 22 -0.920542 4 H s 45 -0.913708 10 C s - 30 -0.667931 6 C s 37 0.558203 8 H s - 52 0.548197 12 H s 50 0.503904 11 H s - 24 -0.491346 5 H s 35 0.438771 7 H s + 52 -0.840938 12 H s 46 0.812283 10 C px + 24 -0.733537 5 H s 50 0.696265 11 H s + 22 0.661913 4 H s 39 0.652621 9 H s + 20 0.581788 3 H s 37 -0.558841 8 H s + 8 -0.499148 1 C py 7 0.447705 1 C px - Vector 23 Occ=0.000000D+00 E= 1.999201D-01 - MO Center= 6.6D-01, 6.8D-01, 1.0D-01, r^2= 5.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.663203D-01 + MO Center= 5.0D-01, -5.4D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.459820 10 C s 30 -1.258506 6 C s - 52 -1.079567 12 H s 35 0.914011 7 H s - 50 -0.908962 11 H s 37 0.723378 8 H s - 48 0.588809 10 C pz 15 -0.462841 2 C s - 17 -0.447679 2 C py 39 0.376829 9 H s + 35 1.025650 7 H s 37 -0.880650 8 H s + 32 0.666435 6 C py 24 0.592546 5 H s + 6 0.552772 1 C s 45 -0.554021 10 C s + 8 0.538684 1 C py 22 -0.431547 4 H s + 20 -0.419631 3 H s 52 -0.402713 12 H s - Vector 24 Occ=0.000000D+00 E= 2.092589D-01 - MO Center= -9.3D-01, -7.3D-01, -1.3D-01, r^2= 4.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.833663D-01 + MO Center= -6.0D-01, 8.8D-02, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.325518 3 H s 9 1.218917 1 C pz - 24 -0.928624 5 H s 30 -0.836389 6 C s - 22 -0.654184 4 H s 39 -0.498800 9 H s - 35 0.494994 7 H s 15 0.458361 2 C s - 18 -0.404141 2 C pz 50 0.368549 11 H s + 6 1.676236 1 C s 45 -1.588329 10 C s + 24 -0.879804 5 H s 20 -0.786085 3 H s + 39 0.787409 9 H s 52 0.762498 12 H s + 50 0.715074 11 H s 22 -0.711437 4 H s + 7 -0.296816 1 C px 47 -0.289568 10 C py - Vector 25 Occ=0.000000D+00 E= 2.349826D-01 - MO Center= -3.3D-02, -2.7D-02, 2.4D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.923629D-01 + MO Center= 6.7D-01, -4.1D-01, 1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.991195 7 H s 50 -0.919720 11 H s - 22 0.879893 4 H s 24 -0.824926 5 H s - 46 -0.823132 10 C px 8 -0.769855 1 C py - 52 0.713271 12 H s 32 0.611802 6 C py - 37 -0.602860 8 H s 47 0.576859 10 C py + 30 1.551955 6 C s 35 -0.939545 7 H s + 37 -0.924093 8 H s 45 -0.805103 10 C s + 39 0.659116 9 H s 52 0.624207 12 H s + 6 -0.597620 1 C s 24 0.592322 5 H s + 20 0.495713 3 H s 22 -0.429877 4 H s - Vector 26 Occ=0.000000D+00 E= 2.566568D-01 - MO Center= -4.2D-01, 3.1D-02, 3.7D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.987321D-01 + MO Center= -4.3D-01, -4.4D-02, -7.8D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.784132 2 C s 6 -1.193454 1 C s - 7 -1.079729 1 C px 47 0.982251 10 C py - 45 -0.905422 10 C s 30 -0.694720 6 C s - 16 -0.675493 2 C px 52 -0.529935 12 H s - 46 0.491750 10 C px 8 -0.452628 1 C py + 30 0.983528 6 C s 20 -0.878284 3 H s + 22 0.876893 4 H s 9 -0.848163 1 C pz + 50 0.781470 11 H s 48 -0.655381 10 C pz + 39 -0.648728 9 H s 35 -0.618089 7 H s + 37 -0.505020 8 H s 45 -0.443080 10 C s - Vector 27 Occ=0.000000D+00 E= 3.382813D-01 - MO Center= 3.4D-01, 3.1D-02, 4.8D-02, r^2= 4.7D+00 + Vector 24 Occ=0.000000D+00 E= 2.042358D-01 + MO Center= -8.3D-01, 4.6D-01, -5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.821952 2 C py 47 1.318570 10 C py - 32 -1.300931 6 C py 45 -1.250914 10 C s - 16 1.197318 2 C px 37 1.190401 8 H s - 7 1.171303 1 C px 35 -1.034559 7 H s - 6 0.996875 1 C s 31 -0.578709 6 C px + 50 1.055862 11 H s 39 -1.031310 9 H s + 20 0.941442 3 H s 22 -0.919805 4 H s + 48 -0.817535 10 C pz 9 0.748732 1 C pz + 47 -0.545265 10 C py 8 0.432839 1 C py + 44 -0.210099 10 C pz 5 0.196319 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.046783D-01 - MO Center= 9.7D-01, -5.1D-01, 2.6D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.351958D-01 + MO Center= 2.6D-01, -9.4D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.916084 6 C s 16 2.688368 2 C px - 31 2.359439 6 C px 15 2.282144 2 C s - 17 -1.343074 2 C py 32 -1.317163 6 C py - 8 0.863854 1 C py 46 -0.744818 10 C px - 6 0.552000 1 C s 52 0.554293 12 H s + 52 -1.082499 12 H s 24 1.018459 5 H s + 46 0.881071 10 C px 37 0.770169 8 H s + 35 -0.705989 7 H s 8 0.607886 1 C py + 22 -0.563134 4 H s 50 0.522101 11 H s + 7 -0.511844 1 C px 32 -0.479813 6 C py - Vector 29 Occ=0.000000D+00 E= 6.486431D-01 - MO Center= -5.3D-01, 2.5D-01, -8.0D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.489843D-01 + MO Center= -2.5D-01, 5.1D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.613244 1 C py 47 -0.552204 10 C py - 4 -0.489970 1 C py 46 -0.451211 10 C px - 42 0.392521 10 C px 23 0.351560 5 H s - 51 0.332535 12 H s 15 -0.329884 2 C s - 27 -0.328974 6 C px 9 -0.323847 1 C pz + 15 2.843435 2 C s 6 -1.122334 1 C s + 45 -1.055161 10 C s 7 -0.924750 1 C px + 47 0.919203 10 C py 30 -0.691079 6 C s + 16 -0.599012 2 C px 8 -0.588506 1 C py + 48 -0.517987 10 C pz 18 -0.321519 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447089D-01 + MO Center= 2.6D-01, -1.9D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.799437 2 C py 7 1.297308 1 C px + 16 1.265135 2 C px 32 -1.149398 6 C py + 6 1.116489 1 C s 37 1.118980 8 H s + 45 -1.111930 10 C s 47 1.111531 10 C py + 35 -1.091220 7 H s 18 -0.797401 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.355407D-01 + MO Center= 1.0D+00, -5.8D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.860167 6 C s 16 -2.569213 2 C px + 31 -2.391036 6 C px 15 -2.328020 2 C s + 18 -1.216313 2 C pz 17 1.201129 2 C py + 32 1.166755 6 C py 33 -1.113497 6 C pz + 8 -0.845816 1 C py 46 0.811891 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.491349D-01 + MO Center= -3.7D-01, 8.0D-02, -1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.616961 10 C px 8 0.570430 1 C py + 42 0.466652 10 C px 4 -0.446469 1 C py + 9 -0.370578 1 C pz 23 0.368491 5 H s + 51 0.356104 12 H s 27 -0.305932 6 C px + 5 0.272013 1 C pz 47 -0.270999 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.917260D-01 + MO Center= -1.4D-01, -2.8D-01, 7.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.965624 1 C px 3 -0.620530 1 C px + 32 -0.610544 6 C py 47 0.551354 10 C py + 46 -0.431142 10 C px 31 -0.416460 6 C px + 16 0.406985 2 C px 48 -0.395911 10 C pz + 43 -0.365816 10 C py 17 0.319397 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.014613D-01 + MO Center= 3.2D-01, -2.3D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.576379 6 C pz 47 0.554082 10 C py + 9 0.544867 1 C pz 33 0.485650 6 C pz + 14 -0.437506 2 C pz 48 0.337721 10 C pz + 43 -0.314322 10 C py 16 -0.305084 2 C px + 7 -0.293738 1 C px 13 -0.286906 2 C py + + Vector 32 Occ=0.000000D+00 E= 7.105639D-01 + MO Center= 4.3D-02, 1.8D-01, -8.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.806653 2 C px 47 -0.808657 10 C py + 15 -0.702914 2 C s 48 0.633334 10 C pz + 7 0.624365 1 C px 8 0.607023 1 C py + 43 0.533717 10 C py 30 -0.482572 6 C s + 3 -0.470985 1 C px 18 0.467054 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.678938D-01 + MO Center= -3.8D-01, 8.7D-02, -1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.884038 10 C pz 9 0.878056 1 C pz + 8 0.544493 1 C py 44 0.526538 10 C pz + 5 -0.512756 1 C pz 47 -0.499648 10 C py + 19 0.335707 3 H s 38 -0.334886 9 H s + 4 -0.326322 1 C py 21 -0.311219 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.123964D-01 + MO Center= 7.2D-01, -4.0D-01, 3.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.824863 6 C pz 29 -0.719504 6 C pz + 32 0.496377 6 C py 28 -0.436510 6 C py + 18 -0.415583 2 C pz 14 0.390360 2 C pz + 17 -0.346338 2 C py 13 0.256957 2 C py + 38 -0.252413 9 H s 19 -0.246049 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.410656D-01 + MO Center= 4.6D-02, -1.5D-01, 6.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.038622 2 C py 47 0.800611 10 C py + 7 0.667357 1 C px 13 -0.640184 2 C py + 16 0.620304 2 C px 8 0.480443 1 C py + 48 -0.476713 10 C pz 18 -0.453614 2 C pz + 23 0.389793 5 H s 34 0.391184 7 H s + + Vector 36 Occ=0.000000D+00 E= 8.496039D-01 + MO Center= 1.2D+00, -6.6D-01, 5.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675104 8 H s 31 0.655285 6 C px + 34 -0.569384 7 H s 7 0.518381 1 C px + 30 0.505493 6 C s 12 -0.492251 2 C px + 27 -0.468701 6 C px 46 0.338833 10 C px + 33 0.314289 6 C pz 16 0.280043 2 C px + + Vector 37 Occ=0.000000D+00 E= 8.992383D-01 + MO Center= -9.1D-02, 4.5D-03, -1.2D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.637463 2 C px 30 -1.373828 6 C s + 18 1.263318 2 C pz 46 -1.016333 10 C px + 9 -0.921583 1 C pz 6 0.779210 1 C s + 45 0.757611 10 C s 8 0.634344 1 C py + 24 0.574905 5 H s 48 -0.567515 10 C pz + + Vector 38 Occ=0.000000D+00 E= 9.314831D-01 + MO Center= -1.3D-01, -2.0D-02, -9.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.100402 10 C pz 8 0.991531 1 C py + 9 0.983694 1 C pz 17 -0.931351 2 C py + 18 -0.911157 2 C pz 16 0.838310 2 C px + 47 0.729805 10 C py 46 -0.664524 10 C px + 50 -0.650459 11 H s 22 -0.644784 4 H s + + Vector 39 Occ=0.000000D+00 E= 9.723685D-01 + MO Center= -5.6D-01, 1.8D-01, -3.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.965303 2 C px 30 -0.775782 6 C s + 18 0.521630 2 C pz 38 0.498366 9 H s + 46 -0.499000 10 C px 19 0.493749 3 H s + 21 0.484854 4 H s 49 0.485616 11 H s + 8 0.459216 1 C py 17 -0.459636 2 C py + + Vector 40 Occ=0.000000D+00 E= 9.939463D-01 + MO Center= 1.1D-01, -1.2D-01, 2.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.317613 10 C px 17 -1.051197 2 C py + 8 0.917198 1 C py 52 -0.779071 12 H s + 24 0.774047 5 H s 16 -0.760304 2 C px + 9 -0.737788 1 C pz 6 -0.707108 1 C s + 35 0.701419 7 H s 37 -0.700251 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.042995D+00 + MO Center= -6.9D-01, 2.1D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711042 3 H s 18 0.688502 2 C pz + 39 0.642689 9 H s 50 -0.629847 11 H s + 19 -0.583724 3 H s 22 -0.570940 4 H s + 38 -0.570174 9 H s 21 0.540753 4 H s + 49 0.541709 11 H s 14 -0.385104 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053115D+00 + MO Center= 8.8D-01, -5.3D-01, 4.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.452086 6 C py 35 1.307406 7 H s + 37 -1.275864 8 H s 31 0.924336 6 C px + 46 -0.762881 10 C px 28 -0.723274 6 C py + 33 -0.604744 6 C pz 8 -0.569266 1 C py + 22 0.553671 4 H s 24 -0.509723 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077473D+00 + MO Center= -9.4D-01, 3.3D-01, -6.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.012516 9 H s 20 1.006015 3 H s + 50 0.908591 11 H s 22 -0.893705 4 H s + 38 0.633683 9 H s 19 -0.615689 3 H s + 9 0.580050 1 C pz 48 -0.557754 10 C pz + 49 -0.537454 11 H s 21 0.529813 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.087176D+00 + MO Center= -1.4D-01, -1.7D-01, 9.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.813643 5 H s 51 -0.722032 12 H s + 24 -0.630790 5 H s 32 -0.593539 6 C py + 52 0.522858 12 H s 17 -0.495582 2 C py + 31 -0.453706 6 C px 46 0.445614 10 C px + 16 -0.403991 2 C px 7 -0.399973 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110399D+00 + MO Center= 3.7D-01, -1.3D-01, 1.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.945871 12 H s 24 0.921762 5 H s + 51 -0.794585 12 H s 23 -0.718080 5 H s + 31 0.671014 6 C px 37 -0.654767 8 H s + 35 -0.606443 7 H s 27 -0.414430 6 C px + 30 0.392780 6 C s 6 -0.359051 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145873D+00 + MO Center= -6.7D-01, 3.2D-01, -3.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.852577 12 H s 8 0.802290 1 C py + 47 0.771627 10 C py 24 0.764432 5 H s + 46 0.632608 10 C px 45 0.581551 10 C s + 6 -0.541281 1 C s 50 -0.507798 11 H s + 21 -0.502050 4 H s 49 0.498274 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167313D+00 + MO Center= 2.3D-01, -2.0D-01, 1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.739648 2 C px 30 -1.659440 6 C s + 31 1.393819 6 C px 17 -1.347208 2 C py + 18 1.321960 2 C pz 15 0.717907 2 C s + 35 -0.720831 7 H s 37 -0.718692 8 H s + 6 0.687376 1 C s 45 0.684256 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423857D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.291325 6 C s 26 -1.249034 6 C s + 11 -0.931137 2 C s 15 0.903254 2 C s + 16 -0.804384 2 C px 37 -0.616252 8 H s + 35 -0.598594 7 H s 41 -0.543230 10 C s + 2 -0.539491 1 C s 45 0.527558 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.512427D+00 + MO Center= 6.4D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.086961 2 C py 32 -2.202399 6 C py + 16 2.186228 2 C px 31 -1.431308 6 C px + 45 -1.424410 10 C s 18 -1.348029 2 C pz + 6 1.336459 1 C s 33 0.981680 6 C pz + 7 0.857066 1 C px 35 -0.764319 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742229D+00 + MO Center= 4.5D-01, -2.6D-01, 1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.722255 6 C s 6 -1.961998 1 C s + 45 -1.856155 10 C s 15 -1.783487 2 C s + 16 -1.725785 2 C px 26 -1.309909 6 C s + 41 0.958853 10 C s 2 0.931112 1 C s + 31 -0.913323 6 C px 18 -0.726416 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911436D+00 + MO Center= 4.5D-02, -8.1D-02, 2.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.938448 2 C s 45 -2.734692 10 C s + 6 -2.624307 1 C s 30 -2.186835 6 C s + 11 -1.624804 2 C s 41 0.972215 10 C s + 2 0.935166 1 C s 7 -0.601239 1 C px + 31 0.575467 6 C px 52 0.497891 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034681D+00 + MO Center= -5.3D-01, 1.4D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.092876 1 C s 45 -3.986695 10 C s + 17 2.206781 2 C py 16 1.601642 2 C px + 2 -1.509952 1 C s 41 1.473514 10 C s + 18 -0.964791 2 C pz 32 -0.868812 6 C py + 7 0.757775 1 C px 47 0.714091 10 C py center of mass -------------- - x = 0.03280568 y = -0.02120375 z = 0.14822101 + x = 0.16392694 y = -0.23694451 z = 0.08641242 moments of inertia (a.u.) ------------------ - 195.210058136552 -13.797637070137 -5.851961699277 - -13.797637070137 221.743063421752 43.057302019428 - -5.851961699277 43.057302019428 368.725184999840 + 215.516980642618 -22.457666307301 -23.516282370768 + -22.457666307301 251.369952686313 78.794221865846 + -23.516282370768 78.794221865846 341.846565041885 Multipole analysis of the density --------------------------------- @@ -136329,19 +233589,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.208712 -0.131740 -0.131740 0.054767 - 1 0 1 0 0.011480 0.237992 0.237992 -0.464503 - 1 0 0 1 -0.133895 -2.009739 -2.009739 3.885583 + 1 1 0 0 -0.159203 -2.122874 -2.122874 4.086546 + 1 0 1 0 0.063772 3.550408 3.550408 -7.037044 + 1 0 0 1 -0.104773 -1.080252 -1.080252 2.055732 - 2 2 0 0 -19.103538 -73.538847 -73.538847 127.974155 - 2 1 1 0 0.338486 -4.770076 -4.770076 9.878637 - 2 1 0 1 -0.335075 -1.647699 -1.647699 2.960323 - 2 0 2 0 -19.306989 -65.296665 -65.296665 111.286342 - 2 0 1 1 0.162490 13.294153 13.294153 -26.425816 - 2 0 0 2 -21.275306 -20.151262 -20.151262 19.027218 + 2 2 0 0 -19.099843 -71.121029 -71.121029 123.142214 + 2 1 1 0 0.275528 -6.905192 -6.905192 14.085912 + 2 1 0 1 0.170465 -7.122540 -7.122540 14.415544 + 2 0 2 0 -19.396865 -60.983253 -60.983253 102.569641 + 2 0 1 1 -0.794100 24.701472 24.701472 -50.197043 + 2 0 0 2 -20.413469 -31.941391 -31.941391 43.469314 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -136362,28 +233683,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.417795 -1.328665 0.328203 -0.002008 0.003018 -0.006377 - 2 C 0.161683 -0.070076 0.460547 -0.002745 0.009066 -0.017454 - 3 H -2.959110 -1.826048 -1.628806 -0.005675 -0.002716 -0.003242 - 4 H -3.912588 -0.083115 1.043830 -0.001918 0.001576 -0.003193 - 5 H -2.345991 -3.059784 1.430528 0.005413 0.005449 -0.002312 - 6 C 2.374419 -1.274050 0.572672 0.001121 0.002156 -0.018609 - 7 H 2.494162 -3.224996 1.120557 -0.003713 0.008368 0.002573 - 8 H 4.106956 -0.200587 0.253734 0.000174 0.006030 -0.004224 - 9 H 0.445746 1.308160 -2.368214 0.019953 -0.062821 0.021973 - 10 C 0.181366 2.551744 -0.623370 -0.005992 0.014374 0.012304 - 11 H -1.485047 3.717468 -0.114108 -0.005100 0.011007 0.019437 - 12 H 1.912593 3.630681 -0.280256 0.000491 0.004493 -0.000875 + 1 C -2.249393 -1.562028 0.360985 -0.000135 0.000218 0.000255 + 2 C 0.321107 -0.307898 0.202633 -0.000254 0.000102 0.000872 + 3 H -2.919367 -2.015314 -1.550716 0.000788 0.000591 -0.000099 + 4 H -3.644241 -0.280193 1.209128 -0.000568 0.000139 -0.000397 + 5 H -2.185880 -3.305389 1.469223 -0.000197 0.000047 -0.000110 + 6 C 2.415081 -1.315052 1.183387 -0.000108 -0.000064 0.000420 + 7 H 2.413409 -3.107051 2.183387 0.001155 -0.000557 -0.000363 + 8 H 4.231449 -0.383297 0.978382 -0.000408 0.000113 -0.000753 + 9 H -0.162357 1.779622 -3.255616 0.000192 -0.000629 0.000267 + 10 C 0.365146 2.144904 -1.281247 -0.000195 -0.000206 0.000288 + 11 H -1.000901 3.507786 -0.519393 0.000030 0.000447 -0.000571 + 12 H 2.242789 3.007241 -1.253218 -0.000301 -0.000201 0.000192 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.09 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 7 - neb: final energy -156.32089165642719 + neb: final energy -156.37301826169687 neb: running bead 8 NWChem DFT Module @@ -136393,6 +233714,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -136409,9 +233740,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -136440,7 +233771,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -136452,317 +233783,572 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 966.1 - Time prior to 1st pass: 966.1 + Time after variat. SCF: 151.9 + Time prior to 1st pass: 151.9 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.927D+05 #integrals = 8.819D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3602814719 -2.76D+02 1.27D-04 3.50D-05 966.6 - d= 0,ls=0.0,diis 2 -156.3602890101 -7.54D-06 2.47D-05 5.66D-07 966.9 - d= 0,ls=0.0,diis 3 -156.3602890651 -5.50D-08 9.99D-06 5.15D-07 967.2 - d= 0,ls=0.0,diis 4 -156.3602891309 -6.58D-08 2.33D-06 1.03D-08 967.5 - d= 0,ls=0.0,diis 5 -156.3602891314 -5.17D-10 1.29D-06 6.39D-09 967.8 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3602891323 -8.53D-10 2.44D-07 1.31D-10 968.1 - d= 0,ls=0.0,diis 7 -156.3602891323 -2.10D-11 9.55D-08 8.25D-12 968.3 + d= 0,ls=0.0,diis 1 -156.3731365245 -2.76D+02 2.01D-05 8.28D-07 152.0 + d= 0,ls=0.0,diis 2 -156.3731366678 -1.43D-07 1.30D-05 2.70D-07 152.0 + d= 0,ls=0.0,diis 3 -156.3731366760 -8.25D-09 6.99D-06 2.09D-07 152.0 - Total DFT energy = -156.360289132282 - One electron energy = -446.118475321339 - Coulomb energy = 194.334862279907 - Exchange-Corr. energy = -24.602375885115 - Nuclear repulsion energy = 120.025699794265 + Total DFT energy = -156.373136676008 + One electron energy = -444.563301686669 + Coulomb energy = 193.547296539302 + Exchange-Corr. energy = -24.588856119254 + Nuclear repulsion energy = 119.231724590613 - Numeric. integr. density = 31.999978898904 + Numeric. integr. density = 31.999995524933 - Total iterative time = 2.3s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.009804D+01 - MO Center= 1.3D+00, -6.6D-01, 3.4D-01, r^2= 3.1D-02 + Vector 1 Occ=2.000000D+00 E=-1.013008D+01 + MO Center= 1.7D-01, -1.7D-01, 9.9D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985208 6 C s + 10 0.985517 2 C s 11 0.109942 2 C s + 15 -0.094793 2 C s 30 0.033011 6 C s - Vector 5 Occ=2.000000D+00 E=-8.093388D-01 - MO Center= 6.1D-02, 4.9D-02, 3.8D-02, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.011316D+01 + MO Center= -8.8D-01, -4.0D-01, -1.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.341723 2 C s 45 0.253484 10 C s - 6 0.220866 1 C s 30 0.184111 6 C s - 11 0.168059 2 C s 10 -0.162068 2 C s + 1 0.871384 1 C s 40 -0.462524 10 C s + 2 0.100493 1 C s 6 -0.087190 1 C s + 41 -0.054764 10 C s 45 0.051233 10 C s - Vector 6 Occ=2.000000D+00 E=-6.919585D-01 - MO Center= -7.4D-01, -1.2D-01, 1.1D-02, r^2= 2.6D+00 + Vector 3 Occ=2.000000D+00 E=-1.011255D+01 + MO Center= -1.1D-01, 7.0D-01, -4.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.536509 1 C s 45 -0.354792 10 C s - 1 -0.175858 1 C s 2 0.166445 1 C s + 40 0.870815 10 C s 1 0.461472 1 C s + 41 0.098284 10 C s 45 -0.079440 10 C s + 2 0.050669 1 C s 6 -0.037374 1 C s + 10 0.026756 2 C s - Vector 7 Occ=2.000000D+00 E=-6.768995D-01 - MO Center= 5.0D-01, 1.2D-01, 3.9D-02, r^2= 2.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.010173D+01 + MO Center= 1.3D+00, -7.0D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.414169 6 C s 45 -0.398504 10 C s - 26 0.169550 6 C s 25 -0.162019 6 C s + 25 0.985093 6 C s 26 0.106429 6 C s + 30 -0.080917 6 C s 15 0.025166 2 C s - Vector 8 Occ=2.000000D+00 E=-5.173630D-01 - MO Center= 3.7D-01, -1.5D-01, 1.3D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.028115D-01 + MO Center= 1.2D-01, -1.4D-01, 5.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.476799 2 C s 30 -0.285358 6 C s - 45 -0.203237 10 C s 6 -0.185596 1 C s - 27 -0.184484 6 C px 43 -0.156452 10 C py + 15 0.332984 2 C s 6 0.239882 1 C s + 45 0.239277 10 C s 30 0.198991 6 C s + 11 0.171702 2 C s 10 -0.162008 2 C s + 26 0.113478 6 C s 25 -0.102802 6 C s + 1 -0.099524 1 C s 40 -0.099907 10 C s - Vector 9 Occ=2.000000D+00 E=-4.527905D-01 - MO Center= 2.7D-01, -7.2D-02, 1.2D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.900785D-01 + MO Center= -4.8D-01, 7.2D-02, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.237719 6 C py 3 -0.157773 1 C px - 34 -0.155805 7 H s + 6 0.475651 1 C s 45 -0.447616 10 C s + 1 -0.155907 1 C s 2 0.147430 1 C s + 40 0.146580 10 C s 41 -0.138378 10 C s + 13 -0.105980 2 C py 23 0.095310 5 H s + 51 -0.091251 12 H s 19 0.087832 3 H s - Vector 10 Occ=2.000000D+00 E=-4.444935D-01 - MO Center= 9.4D-02, -3.7D-03, 9.9D-02, r^2= 3.5D+00 + Vector 7 Occ=2.000000D+00 E=-6.786473D-01 + MO Center= 4.3D-01, -2.1D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.198562 1 C py 27 0.193506 6 C px - 12 -0.165654 2 C px 42 -0.163722 10 C px - 43 -0.153821 10 C py 51 -0.152690 12 H s - 23 -0.150809 5 H s + 30 0.416565 6 C s 45 -0.314203 10 C s + 6 -0.268658 1 C s 26 0.172790 6 C s + 25 -0.163866 6 C s 12 0.158458 2 C px + 40 0.102648 10 C s 41 -0.098599 10 C s + 34 0.095296 7 H s 36 0.094393 8 H s - Vector 11 Occ=2.000000D+00 E=-4.360021D-01 - MO Center= -3.8D-01, 3.0D-01, -1.8D-01, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-5.206689D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.243119 10 C pz 38 -0.176730 9 H s - 48 0.171072 10 C pz 39 -0.158268 9 H s - 5 0.157259 1 C pz + 15 0.463935 2 C s 30 -0.282863 6 C s + 6 -0.187246 1 C s 45 -0.185309 10 C s + 27 -0.177713 6 C px 3 0.140010 1 C px + 43 -0.140008 10 C py 11 0.138849 2 C s + 10 -0.134552 2 C s 34 -0.127244 7 H s - Vector 12 Occ=2.000000D+00 E=-3.881028D-01 - MO Center= -9.2D-01, -3.8D-02, -2.4D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.515400D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.312768 1 C pz 9 0.249521 1 C pz - 19 -0.210750 3 H s 20 -0.197905 3 H s - 44 -0.182395 10 C pz + 28 0.217812 6 C py 3 -0.173940 1 C px + 13 0.157897 2 C py 34 -0.148120 7 H s + 32 0.140599 6 C py 36 0.139436 8 H s + 27 0.136734 6 C px 12 0.122379 2 C px + 42 0.122970 10 C px 35 -0.119334 7 H s - Vector 13 Occ=2.000000D+00 E=-3.717677D-01 - MO Center= -3.1D-01, -3.6D-01, 2.5D-01, r^2= 3.7D+00 + Vector 10 Occ=2.000000D+00 E=-4.436337D-01 + MO Center= 1.6D-01, -1.9D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.222535 1 C py 27 -0.198981 6 C px - 3 -0.185172 1 C px 8 0.179056 1 C py - 21 0.170971 4 H s 23 -0.171523 5 H s - 22 0.167387 4 H s 24 -0.158435 5 H s - 36 -0.154477 8 H s 37 -0.151935 8 H s + 4 0.197648 1 C py 27 0.188096 6 C px + 12 -0.186998 2 C px 42 -0.186203 10 C px + 23 -0.153762 5 H s 51 -0.147476 12 H s + 8 0.141544 1 C py 46 -0.136940 10 C px + 30 0.124600 6 C s 16 -0.123568 2 C px - Vector 14 Occ=2.000000D+00 E=-3.612678D-01 - MO Center= 5.8D-02, 7.1D-01, -7.8D-02, r^2= 2.9D+00 + Vector 11 Occ=2.000000D+00 E=-4.298328D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.271722 10 C px 12 -0.240750 2 C px - 46 0.223961 10 C px 51 0.184196 12 H s - 52 0.184997 12 H s 3 0.181547 1 C px - 27 0.166933 6 C px 50 -0.158774 11 H s - 49 -0.150435 11 H s + 5 0.211879 1 C pz 44 0.211481 10 C pz + 9 0.155952 1 C pz 48 0.156213 10 C pz + 38 -0.140156 9 H s 19 -0.139108 3 H s + 14 0.134754 2 C pz 21 0.135089 4 H s + 49 0.133967 11 H s 39 -0.129196 9 H s - Vector 15 Occ=2.000000D+00 E=-3.298691D-01 - MO Center= 2.0D-01, -3.7D-02, 8.3D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.841088D-01 + MO Center= -7.3D-01, 2.5D-01, -3.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.280835 2 C py 43 -0.231634 10 C py - 17 0.194728 2 C py 47 -0.178469 10 C py - 4 -0.170583 1 C py 28 -0.168870 6 C py - 44 0.168672 10 C pz 35 0.164672 7 H s - 3 -0.150693 1 C px + 5 0.239711 1 C pz 44 -0.234812 10 C pz + 9 0.191838 1 C pz 48 -0.187612 10 C pz + 38 0.167087 9 H s 19 -0.164601 3 H s + 21 0.158294 4 H s 49 -0.155458 11 H s + 39 0.152020 9 H s 20 -0.149547 3 H s - Vector 16 Occ=2.000000D+00 E=-2.369314D-01 - MO Center= 5.7D-01, -2.8D-01, 1.9D-01, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.692551D-01 + MO Center= 5.0D-02, -9.3D-02, 3.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.367546 6 C pz 29 0.339908 6 C pz - 18 0.318926 2 C pz 14 0.299590 2 C pz + 42 0.245278 10 C px 4 0.196537 1 C py + 46 0.193025 10 C px 51 0.174350 12 H s + 23 -0.173336 5 H s 24 -0.164025 5 H s + 52 0.164533 12 H s 8 0.154970 1 C py + 28 -0.153932 6 C py 5 -0.128867 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.312270D-02 - MO Center= 4.4D-01, -2.8D-01, 1.8D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.650236D-01 + MO Center= -8.2D-02, -2.4D-02, -3.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.607319 6 C pz 18 0.588083 2 C pz - 20 0.406563 3 H s 14 0.359935 2 C pz - 39 0.353383 9 H s 29 -0.315035 6 C pz - 17 0.175600 2 C py 6 -0.162214 1 C s - 32 -0.162659 6 C py 9 0.155829 1 C pz + 12 0.229351 2 C px 27 -0.205881 6 C px + 3 -0.204177 1 C px 42 -0.180200 10 C px + 7 -0.157651 1 C px 46 -0.154341 10 C px + 16 0.144322 2 C px 50 0.115597 11 H s + 31 -0.113325 6 C px 22 0.111704 4 H s - Vector 18 Occ=0.000000D+00 E= 1.173045D-01 - MO Center= -3.5D-01, 2.8D-01, -1.1D-01, r^2= 6.0D+00 + Vector 15 Occ=2.000000D+00 E=-3.341723D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.245113 1 C s 45 1.184514 10 C s - 22 -0.733664 4 H s 50 -0.662442 11 H s - 39 -0.645066 9 H s 52 -0.616531 12 H s - 24 -0.605059 5 H s 30 0.584665 6 C s - 20 -0.580322 3 H s 37 -0.559699 8 H s + 13 0.227884 2 C py 43 -0.219496 10 C py + 3 -0.203603 1 C px 47 -0.171514 10 C py + 12 0.156926 2 C px 17 0.157143 2 C py + 7 -0.156139 1 C px 35 0.153412 7 H s + 37 -0.153364 8 H s 4 -0.151336 1 C py - Vector 19 Occ=0.000000D+00 E= 1.589383D-01 - MO Center= 1.2D-02, 5.1D-01, -2.1D-03, r^2= 5.5D+00 + Vector 16 Occ=2.000000D+00 E=-2.416657D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.947522 12 H s 46 -0.814793 10 C px - 24 0.725282 5 H s 50 -0.710368 11 H s - 37 0.674645 8 H s 22 -0.647191 4 H s - 39 -0.576937 9 H s 30 -0.492218 6 C s - 7 -0.480452 1 C px 8 0.481202 1 C py + 33 0.325903 6 C pz 29 0.300523 6 C pz + 18 0.267207 2 C pz 14 0.262978 2 C pz + 32 0.185039 6 C py 28 0.171391 6 C py + 13 0.155611 2 C py 17 0.154563 2 C py + 39 0.127199 9 H s 20 0.126461 3 H s - Vector 20 Occ=0.000000D+00 E= 1.690777D-01 - MO Center= 3.6D-01, -5.8D-01, 3.0D-01, r^2= 5.1D+00 + Vector 17 Occ=0.000000D+00 E= 3.557799D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.153907 7 H s 32 0.764984 6 C py - 24 0.720076 5 H s 37 -0.704940 8 H s - 8 0.626580 1 C py 50 0.522243 11 H s - 48 -0.384197 10 C pz 22 -0.367687 4 H s - 46 0.363342 10 C px 52 -0.363790 12 H s + 33 -0.549079 6 C pz 18 0.522638 2 C pz + 14 0.319281 2 C pz 32 -0.314420 6 C py + 17 0.311380 2 C py 29 -0.293824 6 C pz + 39 0.276869 9 H s 20 0.274106 3 H s + 22 -0.249008 4 H s 50 -0.242166 11 H s - Vector 21 Occ=0.000000D+00 E= 1.790432D-01 - MO Center= 2.9D-02, -1.7D-01, -1.9D-01, r^2= 5.7D+00 + Vector 18 Occ=0.000000D+00 E= 1.198693D-01 + MO Center= -1.9D-01, 2.9D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.049678 6 C s 37 -0.898046 8 H s - 20 0.800040 3 H s 39 0.752890 9 H s - 24 0.678388 5 H s 6 -0.639425 1 C s - 8 0.582344 1 C py 50 -0.582002 11 H s - 22 -0.534768 4 H s 45 -0.505514 10 C s + 6 1.244515 1 C s 45 1.231154 10 C s + 52 -0.694913 12 H s 24 -0.681154 5 H s + 30 0.659169 6 C s 22 -0.635474 4 H s + 20 -0.626163 3 H s 50 -0.628299 11 H s + 39 -0.616403 9 H s 37 -0.536482 8 H s - Vector 22 Occ=0.000000D+00 E= 1.837225D-01 - MO Center= -7.9D-01, 3.0D-01, -3.1D-01, r^2= 5.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.580027D-01 + MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.751767 1 C s 45 -1.573429 10 C s - 39 1.016026 9 H s 22 -0.920538 4 H s - 20 -0.774947 3 H s 24 -0.665866 5 H s - 52 0.666730 12 H s 50 0.531402 11 H s - 48 0.374531 10 C pz 7 -0.290745 1 C px + 52 0.826952 12 H s 46 -0.807527 10 C px + 24 0.745032 5 H s 50 -0.685381 11 H s + 22 -0.658131 4 H s 39 -0.659834 9 H s + 20 -0.604620 3 H s 37 0.534665 8 H s + 8 0.509128 1 C py 7 -0.446381 1 C px - Vector 23 Occ=0.000000D+00 E= 2.035444D-01 - MO Center= 1.9D-01, 8.3D-03, 1.3D-01, r^2= 6.1D+00 + Vector 20 Occ=0.000000D+00 E= 1.662021D-01 + MO Center= 5.3D-01, -5.0D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.385335 6 C s 35 -0.923046 7 H s - 45 -0.894944 10 C s 52 0.709653 12 H s - 37 -0.697614 8 H s 50 0.700720 11 H s - 9 -0.662537 1 C pz 20 -0.658522 3 H s - 22 0.616183 4 H s 48 -0.595649 10 C pz + 35 1.009090 7 H s 37 -0.901560 8 H s + 32 0.660689 6 C py 24 0.576498 5 H s + 6 0.548149 1 C s 45 -0.548864 10 C s + 8 0.530141 1 C py 52 -0.430874 12 H s + 22 -0.415162 4 H s 20 -0.410856 3 H s - Vector 24 Occ=0.000000D+00 E= 2.087722D-01 - MO Center= -8.9D-01, 2.4D-01, -3.8D-01, r^2= 4.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.832755D-01 + MO Center= -5.9D-01, 1.2D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.144927 3 H s 9 0.995610 1 C pz - 39 -0.930865 9 H s 50 0.876563 11 H s - 48 -0.766037 10 C pz 22 -0.666516 4 H s - 24 -0.608663 5 H s 52 0.468078 12 H s - 45 -0.459865 10 C s 47 -0.388830 10 C py + 6 1.668030 1 C s 45 -1.603319 10 C s + 24 -0.861815 5 H s 39 0.779671 9 H s + 20 -0.773250 3 H s 52 0.776147 12 H s + 22 -0.730510 4 H s 50 0.727236 11 H s + 7 -0.302756 1 C px 47 -0.297664 10 C py - Vector 25 Occ=0.000000D+00 E= 2.330001D-01 - MO Center= 1.2D-02, 4.4D-02, 2.5D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.933425D-01 + MO Center= 8.1D-01, -4.9D-01, 2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.938322 5 H s 52 -0.906161 12 H s - 35 -0.863535 7 H s 46 0.851844 10 C px - 22 -0.816120 4 H s 50 0.806426 11 H s - 8 0.795018 1 C py 37 0.637249 8 H s - 15 -0.609069 2 C s 45 0.566109 10 C s + 30 1.648234 6 C s 35 -0.993130 7 H s + 37 -0.970517 8 H s 45 -0.811577 10 C s + 6 -0.660090 1 C s 52 0.655033 12 H s + 24 0.633038 5 H s 39 0.563443 9 H s + 20 0.436566 3 H s 8 0.378854 1 C py - Vector 26 Occ=0.000000D+00 E= 2.574070D-01 - MO Center= -3.4D-01, 8.7D-02, -4.8D-02, r^2= 3.7D+00 + Vector 23 Occ=0.000000D+00 E= 1.981075D-01 + MO Center= -5.4D-01, 8.5D-02, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.819285 2 C s 6 -1.127527 1 C s - 7 -1.047360 1 C px 45 -1.028650 10 C s - 47 1.012544 10 C py 30 -0.742825 6 C s - 16 -0.633443 2 C px 8 -0.463116 1 C py - 52 -0.463485 12 H s 46 0.449371 10 C px + 22 -0.898502 4 H s 20 0.881610 3 H s + 9 0.847026 1 C pz 50 -0.844175 11 H s + 30 -0.827121 6 C s 39 0.738779 9 H s + 48 0.719368 10 C pz 35 0.515941 7 H s + 37 0.433404 8 H s 47 0.432286 10 C py - Vector 27 Occ=0.000000D+00 E= 3.437380D-01 - MO Center= 2.7D-01, 1.6D-02, 4.7D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.040808D-01 + MO Center= -8.7D-01, 4.2D-01, -5.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.859434 2 C py 32 -1.295825 6 C py - 47 1.264679 10 C py 7 1.236069 1 C px - 16 1.236128 2 C px 37 1.181009 8 H s - 45 -1.175554 10 C s 6 1.041104 1 C s - 35 -1.043330 7 H s 31 -0.604082 6 C px + 50 1.033563 11 H s 39 -1.018368 9 H s + 20 0.963446 3 H s 22 -0.946704 4 H s + 48 -0.810590 10 C pz 9 0.769709 1 C pz + 47 -0.521343 10 C py 8 0.447964 1 C py + 44 -0.208822 10 C pz 5 0.201068 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.178355D-01 - MO Center= 9.9D-01, -5.1D-01, 2.9D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 2.353043D-01 + MO Center= 2.6D-01, -1.3D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.942426 6 C s 16 2.735293 2 C px - 31 2.441799 6 C px 15 2.299671 2 C s - 17 -1.362124 2 C py 32 -1.341102 6 C py - 8 0.907753 1 C py 46 -0.766133 10 C px - 52 0.577199 12 H s 6 0.558633 1 C s + 52 -1.075441 12 H s 24 1.028279 5 H s + 46 0.881177 10 C px 37 0.765578 8 H s + 35 -0.716917 7 H s 8 0.597624 1 C py + 22 -0.539689 4 H s 7 -0.524736 1 C px + 50 0.511196 11 H s 32 -0.483456 6 C py - Vector 29 Occ=0.000000D+00 E= 6.520999D-01 - MO Center= -4.6D-01, 1.6D-01, -3.3D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.488836D-01 + MO Center= -2.4D-01, 9.6D-03, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.582263 1 C py 46 -0.486263 10 C px - 4 -0.467250 1 C py 47 -0.420526 10 C py - 42 0.398890 10 C px 27 -0.375183 6 C px - 23 0.370141 5 H s 51 0.335357 12 H s - 21 -0.290836 4 H s 31 0.288103 6 C px + 15 2.842663 2 C s 6 -1.112460 1 C s + 45 -1.062870 10 C s 47 0.926411 10 C py + 7 -0.914785 1 C px 30 -0.691749 6 C s + 8 -0.596429 1 C py 16 -0.597117 2 C px + 48 -0.517472 10 C pz 18 -0.311423 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447134D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.803085 2 C py 7 1.299072 1 C px + 16 1.265779 2 C px 32 -1.147740 6 C py + 6 1.118589 1 C s 37 1.115506 8 H s + 45 -1.115422 10 C s 47 1.111768 10 C py + 35 -1.095237 7 H s 18 -0.798022 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.359685D-01 + MO Center= 1.0D+00, -5.9D-01, 5.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.857379 6 C s 16 -2.557736 2 C px + 31 -2.386540 6 C px 15 -2.331034 2 C s + 18 -1.229278 2 C pz 17 1.202729 2 C py + 32 1.155696 6 C py 33 -1.135388 6 C pz + 8 -0.842241 1 C py 46 0.812069 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.489541D-01 + MO Center= -3.7D-01, 8.4D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.622859 10 C px 8 0.575322 1 C py + 42 0.469240 10 C px 4 -0.449886 1 C py + 9 -0.366141 1 C pz 23 0.366618 5 H s + 51 0.357688 12 H s 27 -0.300259 6 C px + 5 0.270754 1 C pz 47 -0.267066 10 C py + + Vector 30 Occ=0.000000D+00 E= 6.920535D-01 + MO Center= -1.0D-01, -2.3D-01, 5.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.944062 1 C px 32 -0.609006 6 C py + 3 -0.603526 1 C px 47 0.582827 10 C py + 31 -0.419977 6 C px 46 -0.417870 10 C px + 48 -0.412950 10 C pz 43 -0.386231 10 C py + 16 0.372816 2 C px 17 0.338585 2 C py + + Vector 31 Occ=0.000000D+00 E= 7.017806D-01 + MO Center= 3.4D-01, -2.5D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.568133 6 C pz 9 0.534257 1 C pz + 33 0.486654 6 C pz 47 0.469405 10 C py + 14 -0.454149 2 C pz 48 0.397449 10 C pz + 13 -0.289425 2 C py 5 -0.267273 1 C pz + 32 0.261755 6 C py 43 -0.262172 10 C py + + Vector 32 Occ=0.000000D+00 E= 7.102535D-01 + MO Center= -4.4D-03, 1.4D-01, -8.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.845008 2 C px 47 -0.836781 10 C py + 15 -0.714669 2 C s 7 0.676575 1 C px + 8 0.599341 1 C py 48 0.590829 10 C pz + 43 0.547498 10 C py 3 -0.505646 1 C px + 30 -0.501158 6 C s 18 0.468511 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.679784D-01 + MO Center= -3.7D-01, 8.3D-02, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.881579 1 C pz 48 -0.883982 10 C pz + 8 0.537603 1 C py 44 0.522963 10 C pz + 5 -0.514614 1 C pz 47 -0.507627 10 C py + 19 0.331194 3 H s 38 -0.330045 9 H s + 4 -0.319267 1 C py 21 -0.315385 4 H s + + Vector 34 Occ=0.000000D+00 E= 8.127407D-01 + MO Center= 7.2D-01, -4.1D-01, 3.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.829596 6 C pz 29 -0.721957 6 C pz + 32 0.496360 6 C py 18 -0.446753 2 C pz + 28 -0.434437 6 C py 14 0.402406 2 C pz + 17 -0.331080 2 C py 13 0.255007 2 C py + 38 -0.250489 9 H s 19 -0.244564 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.415953D-01 + MO Center= 1.4D-02, -1.3D-01, 3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.040145 2 C py 47 0.805274 10 C py + 7 0.685619 1 C px 16 0.647918 2 C px + 13 -0.635356 2 C py 8 0.491394 1 C py + 48 -0.470094 10 C pz 18 -0.457672 2 C pz + 23 0.393254 5 H s 51 -0.376592 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.492512D-01 + MO Center= 1.2D+00, -6.8D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.675284 8 H s 31 0.659752 6 C px + 34 -0.588660 7 H s 30 0.514742 6 C s + 7 0.486023 1 C px 12 -0.473073 2 C px + 27 -0.471770 6 C px 46 0.333127 10 C px + 33 0.316743 6 C pz 32 -0.269464 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.001414D-01 + MO Center= -9.9D-02, -2.5D-03, -2.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.716114 2 C px 30 -1.426391 6 C s + 18 1.159166 2 C pz 46 -1.082525 10 C px + 9 -0.839712 1 C pz 6 0.795417 1 C s + 45 0.776735 10 C s 8 0.712426 1 C py + 17 -0.650707 2 C py 24 0.591604 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.305561D-01 + MO Center= -1.3D-01, -2.4D-02, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.157912 10 C pz 9 1.076543 1 C pz + 18 -1.030540 2 C pz 8 0.916878 1 C py + 17 -0.880087 2 C py 47 0.738854 10 C py + 16 0.665292 2 C px 50 -0.620848 11 H s + 22 -0.616412 4 H s 46 -0.545317 10 C px + + Vector 39 Occ=0.000000D+00 E= 9.722152D-01 + MO Center= -5.7D-01, 1.8D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.964683 2 C px 30 -0.773062 6 C s + 18 0.508340 2 C pz 46 -0.502719 10 C px + 38 0.496385 9 H s 19 0.492790 3 H s + 21 0.486692 4 H s 49 0.487672 11 H s + 17 -0.461465 2 C py 8 0.456491 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.938923D-01 + MO Center= 1.1D-01, -1.3D-01, 3.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.321641 10 C px 17 -1.052369 2 C py + 8 0.925932 1 C py 24 0.773608 5 H s + 52 -0.776701 12 H s 16 -0.753132 2 C px + 9 -0.724875 1 C pz 6 -0.705988 1 C s + 35 0.698989 7 H s 37 -0.698805 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043361D+00 + MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.697184 3 H s 18 0.683962 2 C pz + 39 0.640018 9 H s 50 -0.635745 11 H s + 22 -0.599923 4 H s 19 -0.581323 3 H s + 38 -0.567601 9 H s 21 0.551699 4 H s + 49 0.549381 11 H s 14 -0.384504 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053103D+00 + MO Center= 9.2D-01, -5.4D-01, 4.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.456156 6 C py 35 1.313204 7 H s + 37 -1.292044 8 H s 31 0.952207 6 C px + 46 -0.761516 10 C px 28 -0.724887 6 C py + 33 -0.616900 6 C pz 8 -0.561092 1 C py + 22 0.504943 4 H s 24 -0.507202 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.077354D+00 + MO Center= -9.7D-01, 3.6D-01, -6.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.999260 9 H s 20 0.992576 3 H s + 50 0.928206 11 H s 22 -0.915471 4 H s + 38 0.620852 9 H s 19 -0.605825 3 H s + 9 0.585116 1 C pz 48 -0.569325 10 C pz + 49 -0.555196 11 H s 21 0.547744 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086650D+00 + MO Center= -1.2D-01, -1.3D-01, 5.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.799716 5 H s 51 -0.739267 12 H s + 24 -0.615398 5 H s 32 -0.582399 6 C py + 52 0.544206 12 H s 17 -0.505848 2 C py + 46 0.442397 10 C px 31 -0.433855 6 C px + 16 -0.396777 2 C px 7 -0.388822 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110202D+00 + MO Center= 3.4D-01, -1.7D-01, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.945023 12 H s 24 0.931825 5 H s + 51 -0.784587 12 H s 23 -0.735424 5 H s + 31 0.664413 6 C px 37 -0.646403 8 H s + 35 -0.607482 7 H s 27 -0.411948 6 C px + 30 0.394645 6 C s 6 -0.344673 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.145154D+00 + MO Center= -6.7D-01, 3.0D-01, -3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.846123 12 H s 8 0.804582 1 C py + 24 0.778864 5 H s 47 0.756039 10 C py + 46 0.633100 10 C px 45 0.572592 10 C s + 6 -0.542890 1 C s 21 -0.495349 4 H s + 49 0.492523 11 H s 50 -0.492023 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167239D+00 + MO Center= 2.5D-01, -2.1D-01, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.738863 2 C px 30 -1.657475 6 C s + 31 1.395877 6 C px 17 -1.337028 2 C py + 18 1.336041 2 C pz 35 -0.725908 7 H s + 37 -0.724389 8 H s 15 0.718348 2 C s + 6 0.682524 1 C s 45 0.681301 10 C s + + Vector 48 Occ=0.000000D+00 E= 1.423553D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.288199 6 C s 26 -1.248656 6 C s + 11 -0.931168 2 C s 15 0.903796 2 C s + 16 -0.796730 2 C px 37 -0.614096 8 H s + 35 -0.601237 7 H s 2 -0.540223 1 C s + 41 -0.542896 10 C s 45 0.523694 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.513720D+00 + MO Center= 6.5D-01, -4.1D-01, 3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.092550 2 C py 16 2.182769 2 C px + 32 -2.193133 6 C py 31 -1.453252 6 C px + 45 -1.410428 10 C s 18 -1.355058 2 C pz + 6 1.346879 1 C s 33 0.976610 6 C pz + 7 0.862092 1 C px 35 -0.756260 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742364D+00 + MO Center= 4.5D-01, -2.7D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.729967 6 C s 6 -1.942980 1 C s + 45 -1.866031 10 C s 15 -1.792639 2 C s + 16 -1.703666 2 C px 26 -1.311865 6 C s + 41 0.953682 10 C s 2 0.932815 1 C s + 31 -0.930133 6 C px 18 -0.752477 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.911977D+00 + MO Center= 4.2D-02, -8.8D-02, 1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.937519 2 C s 45 -2.721713 10 C s + 6 -2.643950 1 C s 30 -2.183394 6 C s + 11 -1.623329 2 C s 41 0.968651 10 C s + 2 0.943246 1 C s 7 -0.604767 1 C px + 31 0.576994 6 C px 52 0.498917 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.034359D+00 + MO Center= -5.2D-01, 1.5D-01, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.084213 1 C s 45 -4.008818 10 C s + 17 2.223825 2 C py 16 1.598670 2 C px + 2 -1.504068 1 C s 41 1.478220 10 C s + 18 -0.974734 2 C pz 32 -0.870105 6 C py + 7 0.757829 1 C px 47 0.719192 10 C py center of mass -------------- - x = 0.02177729 y = -0.00443843 z = 0.11743545 + x = 0.16547754 y = -0.23892157 z = 0.08299478 moments of inertia (a.u.) ------------------ - 200.353630768250 -13.654894484274 -8.722038013211 - -13.654894484274 224.617338275563 49.197465561223 - -8.722038013211 49.197465561223 369.239300624070 + 216.018031235988 -22.673022243836 -23.692264194586 + -22.673022243836 251.186941424235 78.965631631245 + -23.692264194586 78.965631631245 341.651550241965 Multipole analysis of the density --------------------------------- @@ -136771,19 +234357,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.174782 0.125825 0.125825 -0.426432 - 1 0 1 0 0.037907 -0.135856 -0.135856 0.309620 - 1 0 0 1 -0.170118 -1.497244 -1.497244 2.824370 + 1 1 0 0 -0.160363 -2.143805 -2.143805 4.127247 + 1 0 1 0 0.068337 3.579261 3.579261 -7.090185 + 1 0 0 1 -0.096635 -1.040849 -1.040849 1.985063 - 2 2 0 0 -19.035546 -73.217235 -73.217235 127.398923 - 2 1 1 0 0.249012 -4.705829 -4.705829 9.660670 - 2 1 0 1 -0.206205 -2.462753 -2.462753 4.719301 - 2 0 2 0 -19.173438 -66.021843 -66.021843 112.870247 - 2 0 1 1 -0.220287 15.224140 15.224140 -30.668567 - 2 0 0 2 -20.916093 -21.220394 -21.220394 21.524696 + 2 2 0 0 -19.106342 -70.987704 -70.987704 122.869066 + 2 1 1 0 0.287628 -6.966240 -6.966240 14.220107 + 2 1 0 1 0.184285 -7.175384 -7.175384 14.535054 + 2 0 2 0 -19.407446 -61.072626 -61.072626 102.737806 + 2 0 1 1 -0.798214 24.750050 24.750050 -50.298313 + 2 0 0 2 -20.396343 -32.021142 -32.021142 43.645941 - Parallel integral file used 22 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -136804,28 +234451,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -2.410904 -1.337299 0.322979 -0.001539 0.001709 -0.003045 - 2 C 0.162646 -0.068241 0.378912 -0.000843 0.002299 -0.000333 - 3 H -3.015524 -1.677917 -1.645754 -0.003473 -0.001132 -0.002210 - 4 H -3.872886 -0.138585 1.175027 -0.001740 0.001153 -0.002769 - 5 H -2.338504 -3.152368 1.291660 0.002585 0.003040 -0.001782 - 6 C 2.371562 -1.243500 0.639758 0.000121 0.001976 -0.005969 - 7 H 2.512216 -3.218237 1.141012 -0.001847 0.003141 -0.000342 - 8 H 4.105151 -0.192723 0.274551 -0.000425 0.004530 -0.004958 - 9 H 0.030300 1.945773 -2.683570 0.007530 -0.024413 0.012817 - 10 C 0.153976 2.554824 -0.713859 -0.000648 0.002611 0.002719 - 11 H -1.433537 3.720688 -0.067414 0.000108 0.002630 0.006362 - 12 H 1.922673 3.588286 -0.427882 0.000171 0.002456 -0.000490 + 1 C -2.245104 -1.567321 0.357739 -0.000087 0.000159 0.000166 + 2 C 0.325042 -0.313109 0.188043 -0.000189 0.000053 0.000587 + 3 H -2.942449 -2.003493 -1.548033 0.000536 0.000434 -0.000071 + 4 H -3.625986 -0.292054 1.238011 -0.000368 0.000122 -0.000286 + 5 H -2.168965 -3.320258 1.450123 -0.000128 0.000054 -0.000099 + 6 C 2.413698 -1.314747 1.185342 -0.000080 -0.000050 0.000284 + 7 H 2.398227 -3.099478 2.197808 0.000846 -0.000372 -0.000222 + 8 H 4.232512 -0.384488 0.996089 -0.000308 0.000093 -0.000520 + 9 H -0.207093 1.803823 -3.251311 0.000152 -0.000442 0.000161 + 10 C 0.366018 2.145480 -1.285587 -0.000163 -0.000170 0.000196 + 11 H -0.969499 3.514974 -0.481788 0.000039 0.000301 -0.000350 + 12 H 2.252580 2.988971 -1.289061 -0.000251 -0.000181 0.000154 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.00 | ---------------------------------------- neb: finished bead 8 - neb: final energy -156.36028913228176 + neb: final energy -156.37313667600830 neb: running bead 9 NWChem DFT Module @@ -136835,6 +234482,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Isobutene rearrangement - NEB calculations + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21G 5 9 3s2p + H 3-21G 2 2 2s + + Caching 1-el integrals General Information @@ -136851,9 +234508,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: *** AO basis - number of functions: 52 number of shells: 36 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -136882,7 +234539,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -136894,315 +234551,571 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 - scf ss sme 0.0000000000000000 2.5691413583744820E-322 Loading old vectors from job with title : Isobutene rearrangement - NEB calculations - Time after variat. SCF: 969.0 - Time prior to 1st pass: 969.0 + Time after variat. SCF: 152.3 + Time prior to 1st pass: 152.3 - Integral file = ./neb-isobutene.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 214184 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.915D+05 #integrals = 8.795D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./neb-isobutene.gridpts.0 + Grid_pts file = /big_scratch/neb-isobutene.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 1142228 + Max. records in memory = 2 Max. recs in file = 7237499 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.22 12221529 - Stack Space remaining (MW): 13.11 13106621 + Heap Space remaining (MW): 85.60 85601844 + Stack Space remaining (MW): 142.65 142646636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -156.3709627742 -2.76D+02 4.92D-05 6.73D-06 969.7 - d= 0,ls=0.0,diis 2 -156.3709643944 -1.62D-06 8.96D-06 8.39D-08 970.0 - d= 0,ls=0.0,diis 3 -156.3709644066 -1.23D-08 3.62D-06 6.15D-08 970.3 - d= 0,ls=0.0,diis 4 -156.3709644144 -7.81D-09 7.11D-07 9.20D-10 970.6 - d= 0,ls=0.0,diis 5 -156.3709644145 -2.86D-11 4.15D-07 7.13D-10 970.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -156.3709644146 -9.52D-11 6.07D-08 1.01D-11 971.2 - d= 0,ls=0.0,diis 7 -156.3709644146 -1.42D-12 3.40D-08 9.73D-13 971.5 + d= 0,ls=0.0,diis 1 -156.3732144661 -2.76D+02 1.23D-05 3.48D-07 152.4 + d= 0,ls=0.0,diis 2 -156.3732145455 -7.94D-08 3.85D-06 1.92D-08 152.4 - Total DFT energy = -156.370964414572 - One electron energy = -445.083418544384 - Coulomb energy = 193.811115590861 - Exchange-Corr. energy = -24.593875600901 - Nuclear repulsion energy = 119.495214139853 + Total DFT energy = -156.373214545520 + One electron energy = -444.538139889136 + Coulomb energy = 193.533998489567 + Exchange-Corr. energy = -24.588588217835 + Nuclear repulsion energy = 119.219515071884 - Numeric. integr. density = 31.999981528000 + Numeric. integr. density = 31.999995605580 - Total iterative time = 2.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 4 Occ=2.000000D+00 E=-1.010071D+01 - MO Center= 1.3D+00, -6.5D-01, 3.4D-01, r^2= 3.2D-02 + Vector 1 Occ=2.000000D+00 E=-1.013012D+01 + MO Center= 1.7D-01, -1.7D-01, 9.2D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.985112 6 C s + 10 0.985517 2 C s 11 0.109939 2 C s + 15 -0.094795 2 C s 30 0.033063 6 C s - Vector 5 Occ=2.000000D+00 E=-8.045557D-01 - MO Center= 4.7D-02, 1.7D-02, 2.4D-02, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.011318D+01 + MO Center= -7.5D-01, -2.0D-01, -9.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333779 2 C s 45 0.244302 10 C s - 6 0.234000 1 C s 30 0.195973 6 C s - 11 0.171002 2 C s 10 -0.162048 2 C s + 1 0.814248 1 C s 40 -0.557093 10 C s + 2 0.094167 1 C s 6 -0.082383 1 C s + 41 -0.065403 10 C s 45 0.059762 10 C s - Vector 6 Occ=2.000000D+00 E=-6.904048D-01 - MO Center= -6.7D-01, 5.5D-02, -6.6D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.011263D+01 + MO Center= -2.4D-01, 5.1D-01, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.509114 1 C s 45 -0.403695 10 C s - 1 -0.166963 1 C s 2 0.158050 1 C s + 40 0.813572 10 C s 1 0.556115 1 C s + 41 0.091549 10 C s 45 -0.073322 10 C s + 2 0.061607 1 C s 6 -0.046854 1 C s + 10 0.027627 2 C s - Vector 7 Occ=2.000000D+00 E=-6.785355D-01 - MO Center= 4.3D-01, 4.0D-02, 3.8D-02, r^2= 2.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.010169D+01 + MO Center= 1.3D+00, -6.9D-01, 6.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.413905 6 C s 45 -0.364004 10 C s - 6 -0.206843 1 C s 26 0.171198 6 C s - 25 -0.162695 6 C s 12 0.156496 2 C px + 25 0.985096 6 C s 26 0.106432 6 C s + 30 -0.080922 6 C s 15 0.025169 2 C s - Vector 8 Occ=2.000000D+00 E=-5.192042D-01 - MO Center= 3.9D-01, -1.9D-01, 1.1D-01, r^2= 3.5D+00 + Vector 5 Occ=2.000000D+00 E=-8.027553D-01 + MO Center= 1.2D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.468383 2 C s 30 -0.283890 6 C s - 45 -0.190641 10 C s 6 -0.185908 1 C s - 27 -0.184766 6 C px 43 -0.153696 10 C py + 15 0.333041 2 C s 6 0.239694 1 C s + 45 0.239322 10 C s 30 0.199104 6 C s + 11 0.171746 2 C s 10 -0.162026 2 C s + 26 0.113667 6 C s 25 -0.102969 6 C s + 1 -0.099533 1 C s 40 -0.099728 10 C s - Vector 9 Occ=2.000000D+00 E=-4.519590D-01 - MO Center= 4.0D-01, -1.9D-01, 1.4D-01, r^2= 3.2D+00 + Vector 6 Occ=2.000000D+00 E=-6.901617D-01 + MO Center= -4.6D-01, 9.8D-02, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.251216 6 C py 3 -0.173425 1 C px - 34 -0.161962 7 H s 32 0.160291 6 C py + 6 0.469365 1 C s 45 -0.454272 10 C s + 1 -0.153856 1 C s 40 0.148837 10 C s + 2 0.145475 1 C s 41 -0.140604 10 C s + 13 -0.107933 2 C py 23 0.094400 5 H s + 51 -0.092225 12 H s 19 0.086386 3 H s - Vector 10 Occ=2.000000D+00 E=-4.436035D-01 - MO Center= 7.1D-02, -7.1D-02, 8.2D-02, r^2= 3.4D+00 + Vector 7 Occ=2.000000D+00 E=-6.785446D-01 + MO Center= 4.1D-01, -2.4D-01, 1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.217051 1 C py 27 0.207327 6 C px - 12 -0.173510 2 C px 42 -0.166263 10 C px - 8 0.156511 1 C py 23 -0.155684 5 H s + 30 0.416746 6 C s 45 -0.304376 10 C s + 6 -0.279865 1 C s 26 0.172791 6 C s + 25 -0.163883 6 C s 12 0.159849 2 C px + 40 0.099490 10 C s 41 -0.095645 10 C s + 34 0.095141 7 H s 36 0.094656 8 H s - Vector 11 Occ=2.000000D+00 E=-4.318283D-01 - MO Center= -6.1D-01, 4.2D-01, -2.5D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-5.206725D-01 + MO Center= 4.6D-01, -3.1D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.243842 10 C pz 5 0.216363 1 C pz - 48 0.178486 10 C pz 38 -0.159606 9 H s - 9 0.158408 1 C pz + 15 0.463999 2 C s 30 -0.283098 6 C s + 6 -0.186623 1 C s 45 -0.185534 10 C s + 27 -0.176989 6 C px 3 0.139597 1 C px + 43 -0.140255 10 C py 11 0.138882 2 C s + 10 -0.134573 2 C s 34 -0.126904 7 H s - Vector 12 Occ=2.000000D+00 E=-3.848642D-01 - MO Center= -8.8D-01, 2.9D-01, -2.9D-01, r^2= 2.9D+00 + Vector 9 Occ=2.000000D+00 E=-4.516545D-01 + MO Center= 4.5D-01, -2.9D-01, 2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.285461 1 C pz 44 -0.238476 10 C pz - 9 0.228364 1 C pz 48 -0.190149 10 C pz - 19 -0.185201 3 H s 20 -0.170726 3 H s - 38 0.166072 9 H s + 28 0.215134 6 C py 3 -0.173702 1 C px + 13 0.159970 2 C py 34 -0.146077 7 H s + 27 0.142183 6 C px 36 0.141540 8 H s + 32 0.138954 6 C py 42 0.118769 10 C px + 12 0.118035 2 C px 35 -0.117921 7 H s - Vector 13 Occ=2.000000D+00 E=-3.701570D-01 - MO Center= -2.8D-01, -3.1D-01, 1.7D-01, r^2= 3.9D+00 + Vector 10 Occ=2.000000D+00 E=-4.434818D-01 + MO Center= 1.7D-01, -1.8D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231194 1 C py 23 -0.190508 5 H s - 8 0.185638 1 C py 42 0.180525 10 C px - 24 -0.179386 5 H s 27 -0.167919 6 C px - 3 -0.153920 1 C px + 4 0.196674 1 C py 12 -0.190322 2 C px + 42 -0.190212 10 C px 27 0.184360 6 C px + 23 -0.152385 5 H s 51 -0.148976 12 H s + 8 0.140799 1 C py 46 -0.139846 10 C px + 16 -0.125861 2 C px 30 0.124699 6 C s - Vector 14 Occ=2.000000D+00 E=-3.640727D-01 - MO Center= 6.6D-02, 5.5D-01, -9.4D-02, r^2= 3.0D+00 + Vector 11 Occ=2.000000D+00 E=-4.297506D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.255520 10 C px 12 0.242523 2 C px - 46 -0.213261 10 C px 3 -0.186496 1 C px - 27 -0.185835 6 C px 51 -0.159941 12 H s - 52 -0.155205 12 H s 16 0.151910 2 C px + 5 0.212581 1 C pz 44 0.212231 10 C pz + 9 0.156611 1 C pz 48 0.156696 10 C pz + 38 -0.138725 9 H s 19 -0.138004 3 H s + 21 0.136272 4 H s 14 0.134977 2 C pz + 49 0.135475 11 H s 4 0.127382 1 C py - Vector 15 Occ=2.000000D+00 E=-3.334437D-01 - MO Center= 2.1D-01, -9.4D-02, 7.7D-02, r^2= 3.1D+00 + Vector 12 Occ=2.000000D+00 E=-3.842097D-01 + MO Center= -7.3D-01, 2.6D-01, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.259213 2 C py 43 -0.240499 10 C py - 47 -0.186310 10 C py 3 -0.182076 1 C px - 17 0.177958 2 C py 4 -0.166981 1 C py - 28 -0.163872 6 C py 35 0.158627 7 H s + 5 0.238312 1 C pz 44 -0.236024 10 C pz + 9 0.190744 1 C pz 48 -0.188738 10 C pz + 38 0.164614 9 H s 19 -0.162773 3 H s + 21 0.160278 4 H s 49 -0.158392 11 H s + 39 0.149722 9 H s 20 -0.147879 3 H s - Vector 16 Occ=2.000000D+00 E=-2.407593D-01 - MO Center= 5.5D-01, -2.7D-01, 1.7D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.692150D-01 + MO Center= 5.1D-02, -1.0D-01, 3.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.365313 6 C pz 29 0.337225 6 C pz - 18 0.304013 2 C pz 14 0.294957 2 C pz + 42 0.244695 10 C px 4 0.195847 1 C py + 46 0.192603 10 C px 23 -0.173853 5 H s + 51 0.174403 12 H s 24 -0.164467 5 H s + 52 0.164742 12 H s 8 0.154464 1 C py + 28 -0.154270 6 C py 5 -0.131023 1 C pz - Vector 17 Occ=0.000000D+00 E= 3.526504D-02 - MO Center= 4.6D-01, -2.5D-01, 1.5D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-3.648663D-01 + MO Center= -8.3D-02, -3.3D-02, -4.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.612289 6 C pz 18 0.581399 2 C pz - 14 0.357149 2 C pz 20 0.335727 3 H s - 29 -0.324650 6 C pz 39 0.314035 9 H s - 22 -0.200910 4 H s 17 0.195909 2 C py - 32 -0.182656 6 C py 50 -0.181632 11 H s + 12 0.228193 2 C px 3 -0.204145 1 C px + 27 -0.204850 6 C px 42 -0.179387 10 C px + 7 -0.157887 1 C px 46 -0.153664 10 C px + 16 0.143574 2 C px 31 -0.112759 6 C px + 50 0.112784 11 H s 14 0.111414 2 C pz - Vector 18 Occ=0.000000D+00 E= 1.189693D-01 - MO Center= -3.1D-01, 2.1D-01, -9.0D-02, r^2= 6.2D+00 + Vector 15 Occ=2.000000D+00 E=-3.343266D-01 + MO Center= 2.9D-01, -2.2D-01, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.260335 1 C s 45 1.203937 10 C s - 22 -0.675935 4 H s 52 -0.674885 12 H s - 24 -0.656272 5 H s 30 0.643148 6 C s - 50 -0.639307 11 H s 20 -0.617479 3 H s - 39 -0.608138 9 H s 37 -0.557718 8 H s + 13 0.227503 2 C py 43 -0.220640 10 C py + 3 -0.204690 1 C px 47 -0.172485 10 C py + 12 0.157727 2 C px 7 -0.156882 1 C px + 17 0.157017 2 C py 35 0.153423 7 H s + 37 -0.153405 8 H s 4 -0.149979 1 C py - Vector 19 Occ=0.000000D+00 E= 1.582622D-01 - MO Center= -1.5D-01, 4.3D-01, -6.8D-02, r^2= 5.7D+00 + Vector 16 Occ=2.000000D+00 E=-2.417051D-01 + MO Center= 5.9D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.885667 12 H s 46 0.830074 10 C px - 50 0.702041 11 H s 22 0.694231 4 H s - 24 -0.694816 5 H s 37 -0.619983 8 H s - 39 0.607977 9 H s 8 -0.519037 1 C py - 20 0.509753 3 H s 7 0.495544 1 C px + 33 0.323436 6 C pz 29 0.298456 6 C pz + 18 0.265715 2 C pz 14 0.262761 2 C pz + 32 0.187752 6 C py 28 0.173636 6 C py + 13 0.155781 2 C py 17 0.155820 2 C py + 20 0.125718 3 H s 39 0.126263 9 H s - Vector 20 Occ=0.000000D+00 E= 1.677029D-01 - MO Center= 4.0D-01, -5.6D-01, 2.7D-01, r^2= 5.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.564169D-02 + MO Center= 5.3D-01, -3.4D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.073293 7 H s 37 -0.837857 8 H s - 32 0.750483 6 C py 24 0.679394 5 H s - 8 0.641260 1 C py 6 0.479754 1 C s - 45 -0.467912 10 C s 22 -0.439950 4 H s - 50 0.412008 11 H s 52 -0.372085 12 H s + 33 -0.546286 6 C pz 18 0.523362 2 C pz + 14 0.318665 2 C pz 32 -0.318333 6 C py + 17 0.311196 2 C py 29 -0.292777 6 C pz + 39 0.268772 9 H s 20 0.266602 3 H s + 22 -0.255112 4 H s 50 -0.250821 11 H s - Vector 21 Occ=0.000000D+00 E= 1.837689D-01 - MO Center= -7.8D-01, 1.3D-01, -2.2D-01, r^2= 6.0D+00 + Vector 18 Occ=0.000000D+00 E= 1.199047D-01 + MO Center= -1.9D-01, 1.8D-02, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.763442 1 C s 45 -1.502326 10 C s - 24 -0.922518 5 H s 20 -0.876779 3 H s - 39 0.775112 9 H s 50 0.744113 11 H s - 22 -0.640735 4 H s 52 0.638724 12 H s - 37 0.308048 8 H s 47 -0.299508 10 C py + 6 1.240923 1 C s 45 1.233607 10 C s + 52 -0.695617 12 H s 24 -0.687951 5 H s + 30 0.660818 6 C s 22 -0.628194 4 H s + 20 -0.624363 3 H s 50 -0.624778 11 H s + 39 -0.618353 9 H s 37 -0.531857 8 H s - Vector 22 Occ=0.000000D+00 E= 1.871297D-01 - MO Center= 2.9D-01, 4.4D-02, -2.2D-01, r^2= 5.9D+00 + Vector 19 Occ=0.000000D+00 E= 1.579970D-01 + MO Center= -2.2D-01, 1.1D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.249016 6 C s 39 0.908338 9 H s - 45 -0.907298 10 C s 37 -0.813185 8 H s - 35 -0.761892 7 H s 22 -0.623387 4 H s - 52 0.599710 12 H s 48 0.593695 10 C pz - 20 0.524450 3 H s 9 0.450282 1 C pz + 52 0.807441 12 H s 46 -0.798184 10 C px + 24 0.761048 5 H s 50 -0.672312 11 H s + 39 -0.664131 9 H s 22 -0.659183 4 H s + 20 -0.629680 3 H s 8 0.523461 1 C py + 37 0.499663 8 H s 7 -0.445551 1 C px - Vector 23 Occ=0.000000D+00 E= 2.011854D-01 - MO Center= -3.5D-01, -2.8D-01, 1.4D-01, r^2= 5.7D+00 + Vector 20 Occ=0.000000D+00 E= 1.660479D-01 + MO Center= 5.7D-01, -4.5D-01, 3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.233148 6 C s 9 -0.930966 1 C pz - 20 -0.919005 3 H s 22 0.872098 4 H s - 35 -0.783279 7 H s 37 -0.606237 8 H s - 45 -0.593828 10 C s 50 0.544894 11 H s - 48 -0.498328 10 C pz 24 0.483903 5 H s + 35 0.986290 7 H s 37 -0.926855 8 H s + 32 0.651506 6 C py 24 0.550753 5 H s + 6 0.543875 1 C s 45 -0.543820 10 C s + 8 0.515019 1 C py 52 -0.468333 12 H s + 31 0.418595 6 C px 46 0.407382 10 C px - Vector 24 Occ=0.000000D+00 E= 2.062004D-01 - MO Center= -7.5D-01, 7.7D-01, -3.9D-01, r^2= 4.5D+00 + Vector 21 Occ=0.000000D+00 E= 1.831157D-01 + MO Center= -5.9D-01, 1.5D-01, -2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.120608 11 H s 39 1.074056 9 H s - 48 0.965664 10 C pz 20 -0.878753 3 H s - 22 0.750505 4 H s 9 -0.743210 1 C pz - 47 0.432369 10 C py 45 0.340323 10 C s - 52 -0.335803 12 H s 30 -0.333997 6 C s + 6 1.655346 1 C s 45 -1.620453 10 C s + 24 -0.839354 5 H s 52 0.793158 12 H s + 39 0.770692 9 H s 20 -0.762312 3 H s + 22 -0.746914 4 H s 50 0.740186 11 H s + 7 -0.308622 1 C px 47 -0.306498 10 C py - Vector 25 Occ=0.000000D+00 E= 2.345042D-01 - MO Center= 1.5D-01, 6.4D-02, 1.3D-01, r^2= 6.1D+00 + Vector 22 Occ=0.000000D+00 E= 1.941292D-01 + MO Center= 1.0D+00, -5.9D-01, 4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -1.050104 12 H s 24 0.998590 5 H s - 46 0.872639 10 C px 8 0.753449 1 C py - 35 -0.751659 7 H s 37 0.719369 8 H s - 22 -0.654046 4 H s 50 0.586693 11 H s - 32 -0.507954 6 C py 45 0.506218 10 C s + 30 1.776224 6 C s 35 -1.061109 7 H s + 37 -1.042213 8 H s 45 -0.829050 10 C s + 6 -0.745085 1 C s 52 0.697287 12 H s + 24 0.685766 5 H s 39 0.389478 9 H s + 16 -0.331454 2 C px 18 -0.312994 2 C pz - Vector 26 Occ=0.000000D+00 E= 2.520397D-01 - MO Center= -3.3D-01, 1.2D-01, -7.1D-02, r^2= 3.6D+00 + Vector 23 Occ=0.000000D+00 E= 1.976714D-01 + MO Center= -7.4D-01, 2.3D-01, -2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.836398 2 C s 6 -1.119241 1 C s - 45 -1.033778 10 C s 7 -0.994370 1 C px - 47 0.994617 10 C py 30 -0.736013 6 C s - 16 -0.630718 2 C px 8 -0.524096 1 C py - 46 0.342655 10 C px 52 -0.307429 12 H s + 22 -0.936602 4 H s 20 0.914401 3 H s + 50 -0.907209 11 H s 9 0.855522 1 C pz + 39 0.848522 9 H s 48 0.788019 10 C pz + 30 -0.511067 6 C s 47 0.470379 10 C py + 8 0.441425 1 C py 18 -0.414088 2 C pz - Vector 27 Occ=0.000000D+00 E= 3.451342D-01 - MO Center= 2.3D-01, -2.5D-02, 4.2D-02, r^2= 4.8D+00 + Vector 24 Occ=0.000000D+00 E= 2.038681D-01 + MO Center= -9.0D-01, 3.9D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.910211 2 C py 7 1.278657 1 C px - 32 -1.278382 6 C py 47 1.246845 10 C py - 16 1.225620 2 C px 37 1.147026 8 H s - 45 -1.142772 10 C s 6 1.084001 1 C s - 35 -1.074356 7 H s 31 -0.660046 6 C px + 50 1.014563 11 H s 39 -1.005215 9 H s + 20 0.979623 3 H s 22 -0.968210 4 H s + 48 -0.803855 10 C pz 9 0.785150 1 C pz + 47 -0.500383 10 C py 8 0.461540 1 C py + 44 -0.207617 10 C pz 5 0.204489 1 C pz - Vector 28 Occ=0.000000D+00 E= 4.301626D-01 - MO Center= 1.0D+00, -5.2D-01, 2.8D-01, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 2.353798D-01 + MO Center= 2.5D-01, -1.6D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -2.897983 6 C s 16 2.701172 2 C px - 31 2.483545 6 C px 15 2.304405 2 C s - 17 -1.381734 2 C py 32 -1.326868 6 C py - 8 0.921903 1 C py 46 -0.793487 10 C px - 52 0.624333 12 H s 18 0.611629 2 C pz + 52 -1.065253 12 H s 24 1.039301 5 H s + 46 0.879080 10 C px 37 0.758561 8 H s + 35 -0.731221 7 H s 8 0.587187 1 C py + 7 -0.539820 1 C px 22 -0.517371 4 H s + 50 0.499189 11 H s 32 -0.486987 6 C py - Vector 29 Occ=0.000000D+00 E= 6.505558D-01 - MO Center= -4.6D-01, 2.1D-01, -8.4D-02, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.486978D-01 + MO Center= -2.3D-01, 1.6D-02, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.610095 1 C py 46 -0.566057 10 C px - 4 -0.480443 1 C py 42 0.438366 10 C px - 23 0.373835 5 H s 51 0.347371 12 H s - 27 -0.342995 6 C px 47 -0.336485 10 C py - 43 0.273710 10 C py 15 -0.264732 2 C s + 15 2.840527 2 C s 6 -1.097998 1 C s + 45 -1.070400 10 C s 47 0.932950 10 C py + 7 -0.902339 1 C px 30 -0.695390 6 C s + 8 -0.604649 1 C py 16 -0.592216 2 C px + 48 -0.518807 10 C pz 18 -0.301706 2 C pz + + Vector 27 Occ=0.000000D+00 E= 3.447205D-01 + MO Center= 2.6D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.806745 2 C py 7 1.300853 1 C px + 16 1.265752 2 C px 32 -1.144608 6 C py + 6 1.120446 1 C s 45 -1.118539 10 C s + 37 1.111035 8 H s 47 1.110798 10 C py + 35 -1.100029 7 H s 18 -0.799692 2 C pz + + Vector 28 Occ=0.000000D+00 E= 4.362639D-01 + MO Center= 1.0D+00, -5.8D-01, 5.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.853524 6 C s 16 -2.542591 2 C px + 31 -2.379312 6 C px 15 -2.334762 2 C s + 18 -1.245473 2 C pz 17 1.203508 2 C py + 33 -1.160332 6 C pz 32 1.143593 6 C py + 8 -0.837094 1 C py 46 0.811418 10 C px + + Vector 29 Occ=0.000000D+00 E= 6.486862D-01 + MO Center= -3.8D-01, 8.9D-02, -1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.629309 10 C px 8 0.580131 1 C py + 42 0.471615 10 C px 4 -0.453566 1 C py + 23 0.364196 5 H s 9 -0.361868 1 C pz + 51 0.359405 12 H s 27 -0.293606 6 C px + 5 0.269671 1 C pz 15 -0.264890 2 C s + + Vector 30 Occ=0.000000D+00 E= 6.923783D-01 + MO Center= -5.9D-02, -1.7D-01, 2.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.915714 1 C px 47 0.621239 10 C py + 32 -0.607908 6 C py 3 -0.580636 1 C px + 48 -0.436947 10 C pz 31 -0.424054 6 C px + 43 -0.411200 10 C py 46 -0.400558 10 C px + 17 0.363900 2 C py 16 0.328864 2 C px + + Vector 31 Occ=0.000000D+00 E= 7.019119D-01 + MO Center= 3.5D-01, -2.6D-01, 1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.551674 6 C pz 9 0.518395 1 C pz + 33 0.484301 6 C pz 14 -0.468107 2 C pz + 48 0.457238 10 C pz 47 0.376104 10 C py + 28 -0.290429 6 C py 13 -0.288932 2 C py + 32 0.283895 6 C py 5 -0.267138 1 C pz + + Vector 32 Occ=0.000000D+00 E= 7.100909D-01 + MO Center= -6.2D-02, 7.1D-02, -8.5D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.878604 2 C px 47 -0.853722 10 C py + 7 0.736122 1 C px 15 -0.722149 2 C s + 8 0.584946 1 C py 43 0.553339 10 C py + 3 -0.544440 1 C px 48 0.533209 10 C pz + 30 -0.515056 6 C s 18 0.463979 2 C pz + + Vector 33 Occ=0.000000D+00 E= 7.680720D-01 + MO Center= -3.6D-01, 8.1D-02, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883472 1 C pz 48 -0.883913 10 C pz + 8 0.530777 1 C py 44 0.519311 10 C pz + 5 -0.515641 1 C pz 47 -0.515578 10 C py + 19 0.325848 3 H s 38 -0.325784 9 H s + 21 -0.318946 4 H s 4 -0.312249 1 C py + + Vector 34 Occ=0.000000D+00 E= 8.129012D-01 + MO Center= 7.2D-01, -4.2D-01, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.832809 6 C pz 29 -0.724175 6 C pz + 32 0.496554 6 C py 18 -0.475045 2 C pz + 28 -0.432905 6 C py 14 0.411810 2 C pz + 17 -0.313862 2 C py 13 0.252090 2 C py + 38 -0.247088 9 H s 19 -0.243492 3 H s + + Vector 35 Occ=0.000000D+00 E= 8.420491D-01 + MO Center= -2.5D-02, -9.4D-02, 2.3D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.042564 2 C py 47 0.805728 10 C py + 7 0.717089 1 C px 16 0.683588 2 C px + 13 -0.625291 2 C py 8 0.501061 1 C py + 18 -0.460179 2 C pz 48 -0.460386 10 C pz + 23 0.397068 5 H s 51 -0.387511 12 H s + + Vector 36 Occ=0.000000D+00 E= 8.488823D-01 + MO Center= 1.3D+00, -7.0D-01, 6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.669762 8 H s 31 0.663485 6 C px + 34 -0.617071 7 H s 30 0.524304 6 C s + 27 -0.473300 6 C px 12 -0.439249 2 C px + 7 0.427129 1 C px 33 0.322874 6 C pz + 46 0.320713 10 C px 32 -0.290605 6 C py + + Vector 37 Occ=0.000000D+00 E= 9.008461D-01 + MO Center= -1.0D-01, -1.5D-02, -4.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.773722 2 C px 30 -1.458829 6 C s + 46 -1.138536 10 C px 18 1.036203 2 C pz + 6 0.801525 1 C s 45 0.789804 10 C s + 8 0.785710 1 C py 17 -0.758724 2 C py + 9 -0.740018 1 C pz 24 0.602716 5 H s + + Vector 38 Occ=0.000000D+00 E= 9.301345D-01 + MO Center= -1.3D-01, -2.4D-02, -7.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.207480 10 C pz 9 1.167621 1 C pz + 18 -1.145430 2 C pz 8 0.830413 1 C py + 17 -0.811465 2 C py 47 0.743577 10 C py + 22 -0.584379 4 H s 50 -0.586621 11 H s + 14 0.541535 2 C pz 39 0.512789 9 H s + + Vector 39 Occ=0.000000D+00 E= 9.720038D-01 + MO Center= -5.7D-01, 1.9D-01, -3.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.965920 2 C px 30 -0.771345 6 C s + 46 -0.507824 10 C px 18 0.496230 2 C pz + 19 0.491526 3 H s 38 0.493639 9 H s + 21 0.488514 4 H s 49 0.489202 11 H s + 17 -0.462393 2 C py 8 0.453752 1 C py + + Vector 40 Occ=0.000000D+00 E= 9.939400D-01 + MO Center= 1.0D-01, -1.3D-01, 3.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.324443 10 C px 17 -1.054339 2 C py + 8 0.933131 1 C py 24 0.773452 5 H s + 52 -0.774756 12 H s 16 -0.744307 2 C px + 9 -0.712909 1 C pz 6 -0.704738 1 C s + 35 0.696838 7 H s 37 -0.696884 8 H s + + Vector 41 Occ=0.000000D+00 E= 1.043694D+00 + MO Center= -7.3D-01, 2.5D-01, -3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.678079 2 C pz 20 0.678301 3 H s + 50 -0.644957 11 H s 39 0.638524 9 H s + 22 -0.621862 4 H s 19 -0.575176 3 H s + 38 -0.565843 9 H s 21 0.559458 4 H s + 49 0.557742 11 H s 14 -0.382786 2 C pz + + Vector 42 Occ=0.000000D+00 E= 1.053088D+00 + MO Center= 9.4D-01, -5.4D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.454857 6 C py 35 1.315383 7 H s + 37 -1.304548 8 H s 31 0.979151 6 C px + 46 -0.760779 10 C px 28 -0.724064 6 C py + 33 -0.624671 6 C pz 8 -0.550583 1 C py + 24 -0.501659 5 H s 52 0.492508 12 H s + + Vector 43 Occ=0.000000D+00 E= 1.077127D+00 + MO Center= -9.9D-01, 3.8D-01, -5.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.977763 3 H s 39 -0.981355 9 H s + 50 0.945661 11 H s 22 -0.937692 4 H s + 38 0.604741 9 H s 19 -0.595445 3 H s + 9 0.589285 1 C pz 48 -0.578748 10 C pz + 49 -0.570547 11 H s 21 0.566657 4 H s + + Vector 44 Occ=0.000000D+00 E= 1.086077D+00 + MO Center= -9.4D-02, -8.9D-02, 7.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.782879 5 H s 51 -0.753117 12 H s + 24 -0.595510 5 H s 32 -0.574359 6 C py + 52 0.560514 12 H s 17 -0.515503 2 C py + 46 0.440894 10 C px 31 -0.414778 6 C px + 16 -0.384082 2 C px 7 -0.376148 1 C px + + Vector 45 Occ=0.000000D+00 E= 1.110067D+00 + MO Center= 3.2D-01, -2.0D-01, 1.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.939233 5 H s 52 0.943524 12 H s + 51 -0.774180 12 H s 23 -0.751243 5 H s + 31 0.654702 6 C px 37 -0.635490 8 H s + 35 -0.612901 7 H s 27 -0.408351 6 C px + 30 0.399568 6 C s 6 -0.328269 1 C s + + Vector 46 Occ=0.000000D+00 E= 1.144204D+00 + MO Center= -6.7D-01, 2.7D-01, -3.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.836345 12 H s 8 0.805879 1 C py + 24 0.798103 5 H s 47 0.740128 10 C py + 46 0.627272 10 C px 45 0.559475 10 C s + 6 -0.542329 1 C s 19 -0.485538 3 H s + 21 -0.487272 4 H s 49 0.486593 11 H s + + Vector 47 Occ=0.000000D+00 E= 1.167227D+00 + MO Center= 2.6D-01, -2.1D-01, 1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.736206 2 C px 30 -1.654786 6 C s + 31 1.395073 6 C px 18 1.351752 2 C pz + 17 -1.321949 2 C py 35 -0.729490 7 H s + 37 -0.728941 8 H s 15 0.719755 2 C s + 6 0.675996 1 C s 33 0.677349 6 C pz + + Vector 48 Occ=0.000000D+00 E= 1.423271D+00 + MO Center= 4.8D-01, -3.2D-01, 2.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.283651 6 C s 26 -1.248660 6 C s + 11 -0.930743 2 C s 15 0.903879 2 C s + 16 -0.784845 2 C px 37 -0.611698 8 H s + 35 -0.604701 7 H s 2 -0.541075 1 C s + 41 -0.542517 10 C s 45 0.519859 10 C s + + Vector 49 Occ=0.000000D+00 E= 1.514960D+00 + MO Center= 6.5D-01, -4.1D-01, 3.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.098861 2 C py 16 2.177001 2 C px + 32 -2.180575 6 C py 31 -1.480498 6 C px + 45 -1.395341 10 C s 6 1.361377 1 C s + 18 -1.363726 2 C pz 33 0.968652 6 C pz + 7 0.865482 1 C px 35 -0.745342 7 H s + + Vector 50 Occ=0.000000D+00 E= 1.742857D+00 + MO Center= 4.4D-01, -2.8D-01, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 3.739855 6 C s 6 -1.917810 1 C s + 45 -1.876442 10 C s 15 -1.808049 2 C s + 16 -1.675281 2 C px 26 -1.313964 6 C s + 31 -0.952461 6 C px 41 0.946500 10 C s + 2 0.934902 1 C s 18 -0.784681 2 C pz + + Vector 51 Occ=0.000000D+00 E= 1.912420D+00 + MO Center= 3.7D-02, -9.4D-02, 1.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.932545 2 C s 45 -2.708688 10 C s + 6 -2.667403 1 C s 30 -2.173573 6 C s + 11 -1.621277 2 C s 41 0.965661 10 C s + 2 0.952401 1 C s 7 -0.608727 1 C px + 31 0.576041 6 C px 52 0.498718 12 H s + + Vector 52 Occ=0.000000D+00 E= 2.033021D+00 + MO Center= -5.1D-01, 1.5D-01, -2.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.071037 1 C s 45 -4.030567 10 C s + 17 2.239392 2 C py 16 1.589608 2 C px + 2 -1.497336 1 C s 41 1.483454 10 C s + 18 -0.986124 2 C pz 32 -0.867084 6 C py + 7 0.755993 1 C px 47 0.723370 10 C py center of mass -------------- - x = 0.01758662 y = 0.00805594 z = 0.05150000 + x = 0.16617882 y = -0.23970923 z = 0.07962491 moments of inertia (a.u.) ------------------ - 207.267580703190 -12.809840569694 -10.952721150674 - -12.809840569694 224.971051876022 53.944353968099 - -10.952721150674 53.944353968099 371.671351642090 + 216.727329402521 -23.032994045760 -23.921836083520 + -23.032994045760 251.076782735003 79.257025398138 + -23.921836083520 79.257025398138 341.311938713509 Multipole analysis of the density --------------------------------- @@ -137211,19 +235124,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - 1 1 0 0 -0.171912 0.235582 0.235582 -0.643076 - 1 0 1 0 0.060383 -0.392237 -0.392237 0.844858 - 1 0 0 1 -0.119888 -0.539127 -0.539127 0.958366 + 1 1 0 0 -0.161230 -2.151085 -2.151085 4.140940 + 1 0 1 0 0.072879 3.590629 3.590629 -7.108379 + 1 0 0 1 -0.088680 -1.002347 -1.002347 1.916014 - 2 2 0 0 -19.010549 -72.580144 -72.580144 126.149738 - 2 1 1 0 0.179686 -4.428189 -4.428189 9.036065 - 2 1 0 1 -0.032125 -3.165460 -3.165460 6.298796 - 2 0 2 0 -19.117588 -67.598892 -67.598892 116.080197 - 2 0 1 1 -0.455092 16.726135 16.726135 -33.907362 - 2 0 0 2 -20.775773 -21.910035 -21.910035 23.044297 + 2 2 0 0 -19.112330 -70.807492 -70.807492 122.502654 + 2 1 1 0 0.301805 -7.077123 -7.077123 14.456051 + 2 1 0 1 0.198614 -7.243475 -7.243475 14.685564 + 2 0 2 0 -19.417686 -61.153820 -61.153820 102.889953 + 2 0 1 1 -0.804269 24.835537 24.835537 -50.475344 + 2 0 0 2 -20.376993 -32.166872 -32.166872 43.956750 - Parallel integral file used 23 records with 0 large values + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 12 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 52 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -137244,195 +235218,221 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 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energy= -156.32089165642719 -C -1.279441 -0.703099 0.173677 -C 0.085559 -0.037083 0.243711 -H -1.565893 -0.966303 -0.861927 -H -2.070452 -0.043982 0.552371 -H -1.241445 -1.619168 0.757003 -C 1.256488 -0.674198 0.303045 -H 1.319853 -1.706593 0.592973 -H 2.173307 -0.106146 0.134270 -H 0.235879 0.692248 -1.253205 -C 0.095975 1.350324 -0.329873 -H -0.785852 1.967199 -0.060383 -H 1.012100 1.921273 -0.148305 +energy= -156.373018 +C -1.190327 -0.826590 0.191025 +C 0.169922 -0.162932 0.107229 +H -1.544862 -1.066458 -0.820603 +H -1.928448 -0.148272 0.639843 +H -1.156718 -1.749136 0.777479 +C 1.278006 -0.695895 0.626221 +H 1.277120 -1.644180 1.155398 +H 2.239185 -0.202832 0.517737 +H -0.085915 0.941735 -1.722797 +C 0.193227 1.135034 -0.678006 +H -0.529654 1.856240 -0.274851 +H 1.186832 1.591363 -0.663174 12 - energy= -156.36028913228176 -C -1.275795 -0.707668 0.170913 -C 0.086069 -0.036112 0.200511 -H -1.595746 -0.887915 -0.870895 -H -2.049442 -0.073336 0.621797 -H -1.237483 -1.668161 0.683517 -C 1.254976 -0.658032 0.338545 -H 1.329407 -1.703017 0.603797 -H 2.172351 -0.101985 0.145286 -H 0.016034 1.029659 -1.420084 -C 0.081480 1.351954 -0.377758 -H -0.758595 1.968902 -0.035674 -H 1.017434 1.898838 -0.226425 +energy= -156.373137 +C -1.188057 -0.829390 0.189307 +C 0.172005 -0.165690 0.099508 +H -1.557076 -1.060203 -0.819183 +H -1.918788 -0.154548 0.655127 +H -1.147767 -1.757004 0.767372 +C 1.277273 -0.695734 0.627256 +H 1.269087 -1.640173 1.163029 +H 2.239748 -0.203462 0.527108 +H -0.109589 0.954542 -1.720519 +C 0.193688 1.135339 -0.680303 +H -0.513036 1.860043 -0.254951 +H 1.192013 1.581695 -0.682142 12 - energy= -156.37096441457174 -C -1.262241 -0.720220 0.152462 -C 0.092644 -0.037335 0.110387 -H -1.663496 -0.815289 -0.868854 -H -1.990740 -0.127988 0.722212 -H -1.192224 -1.720414 0.586305 -C 1.254127 -0.649330 0.340870 -H 1.314181 -1.690180 0.638441 -H 2.187728 -0.112574 0.187924 -H -0.207320 1.267102 -1.490546 -C 0.060724 1.371344 -0.432926 -H -0.693017 1.990793 0.066667 -H 1.033059 1.868879 -0.359760 +energy= -156.373215 +C -1.185944 -0.832197 0.187508 +C 0.173602 -0.167422 0.091671 +H -1.569281 -1.055101 -0.817338 +H -1.909752 -0.161757 0.670156 +H -1.138237 -1.764515 0.757565 +C 1.275309 -0.694294 0.629830 +H 1.258008 -1.634485 1.172640 +H 2.239575 -0.203705 0.539280 +H -0.130847 0.967124 -1.719365 +C 0.194209 1.136143 -0.683850 +H -0.497646 1.863679 -0.238954 +H 1.196409 1.573795 -0.701037 12 - energy= -156.37318706516635 -C -1.243162 -0.741046 0.129202 -C 0.103882 -0.041990 0.021709 -H -1.744537 -0.764197 -0.850658 -H -1.902981 -0.197267 0.822613 -H -1.133470 -1.770882 0.487565 -C 1.252389 -0.644960 0.342810 -H 1.276601 -1.672745 0.698321 -H 2.209763 -0.132513 0.261731 -H -0.401488 1.431839 -1.480581 -C 0.050010 1.392581 -0.477357 -H -0.574854 2.007810 0.188115 -H 1.051000 1.838961 -0.526409 +energy= -156.373242 +C -1.183899 -0.834919 0.185815 +C 0.175167 -0.168368 0.083646 +H -1.582181 -1.050120 -0.815213 +H -1.900812 -0.169417 0.685943 +H -1.127794 -1.772186 0.747651 +C 1.272938 -0.692498 0.633088 +H 1.244520 -1.628545 1.182902 +H 2.239581 -0.204405 0.552860 +H -0.150214 0.978976 -1.719460 +C 0.195195 1.137546 -0.688628 +H -0.483048 1.867591 -0.226070 +H 1.200825 1.567373 -0.720233 - neb: imax,Gmax= 98 4.5795205292587030E-002 NEB Method - algorithm = 0 + algorithm = 3 (QN Fixed Point - Damped Verlet) maxiter = 10 nbeads = 10 nhist = 10 natoms = 12 + system type = 0 stepsize = 0.100E+00 trust = 0.100E+00 kbeads = 0.100E+01 @@ -137440,16 +235440,46 @@ H 1.051000 1.838961 -0.526409 Grms tolerance = 0.300E-03 Xmax tolerance = 0.180E-03 Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- -@neb 10 -156.325209 -156.232131 -156.373243 -156.230044 0.45795 0.00276 0.00167 0.13501 14323.1 - ok +@neb 10 -156.371793 -156.372660 -156.373242 -156.365987 0.00426 0.00064 0.00091 0.00527 153.1 + + it,converged= 10 F @neb NEB calculation not converged +@neb Try increasing number of steps or...Try increasing the number of beads. +@neb +@neb Final NEB Path Energy +@neb Energy (au) +@neb -0.156E+03 * +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : * +@neb : +@neb : +@neb : +@neb : +@neb : +@neb : * +@neb : +@neb : * +@neb : * +@neb : * * +@neb -0.156E+03 * * +@neb |....................................|....................................| +@neb 0.100E+01 0.550E+01 0.100E+02 +@neb Path - Task times cpu: 299.5s wall: 433.8s + Task times cpu: 42.5s wall: 42.5s NWChem Input Module @@ -137461,17 +235491,6 @@ H 1.051000 1.838961 -0.526409 No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 4.08e+04 4.08e+04 6.28e+06 2.21e+05 4.08e+06 0 0 0 -number of processes/call 1.08e+00 1.55e+00 1.02e+00 0.00e+00 0.00e+00 -bytes total: 2.49e+09 3.86e+08 1.17e+09 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 1.36e+09 1.29e+08 6.85e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 327416 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -137480,11 +235499,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 34 55 + maximum number of blocks 36 67 current total bytes 0 0 - maximum total bytes 7085376 22513448 - maximum total K-bytes 7086 22514 - maximum total M-bytes 8 23 + maximum total bytes 456364760 22513640 + maximum total K-bytes 456365 22514 + maximum total M-bytes 457 23 CITATION @@ -137492,29 +235511,769 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, - S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia - L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, - L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, - K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 - Total times cpu: 972.2s wall: 1432.4s + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 154.2s wall: 154.2s +[1723372398.776167] [t154:81918:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.883286] [t154:81918:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.847463] [t154:81918:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.847625] [t154:81918:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.899772] [t154:81918:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.453723] [t155:185063:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.561083] [t155:185063:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.806082] [t155:185063:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.806293] [t155:185063:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883347] [t155:185063:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.369617] [t156:152243:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.458087] [t156:152243:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.830388] [t156:152243:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.830566] [t156:152243:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.899568] [t156:152243:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.976043] [t153:116188:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.075643] [t153:116188:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.797560] [t153:116188:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.797720] [t153:116188:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872579] [t153:116188:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.037534] [t153:116226:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.168488] [t153:116226:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810412] [t153:116226:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810592] [t153:116226:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.877667] [t153:116226:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.889941] [t153:116131:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.981928] [t153:116131:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.797492] [t153:116131:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.797656] [t153:116131:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872460] [t153:116131:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.042471] [t153:116282:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.185007] [t153:116282:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799483] [t153:116282:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799648] [t153:116282:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872779] [t153:116282:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.663917] [t155:184281:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.754323] [t155:184281:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.832361] [t155:184281:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.832540] [t155:184281:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.900338] [t155:184281:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.438261] [t155:185057:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.526600] [t155:185057:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811927] [t155:185057:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.812094] [t155:185057:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896154] [t155:185057:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.451409] [t155:185065:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.557669] [t155:185065:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812074] [t155:185065:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.812291] [t155:185065:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.884061] [t155:185065:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.993521] [t153:116217:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.122206] [t153:116217:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799967] [t153:116217:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.800131] [t153:116217:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872879] [t153:116217:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.002645] [t156:151324:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.124373] [t156:151324:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810302] [t156:151324:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810462] [t156:151324:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883945] [t156:151324:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.013852] [t156:151452:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.146216] [t156:151452:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.809728] [t156:151452:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.809900] [t156:151452:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883640] [t156:151452:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.022544] [t156:151350:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.149088] [t156:151350:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810394] [t156:151350:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810560] [t156:151350:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.884036] [t156:151350:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.307246] [t154:82767:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.389144] [t154:82767:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836684] [t154:82767:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836849] [t154:82767:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875177] [t154:82767:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.776275] [t154:81962:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.883376] [t154:81962:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.837127] [t154:81962:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.837287] [t154:81962:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875259] [t154:81962:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.975246] [t154:81902:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.093191] [t154:81902:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.820638] [t154:81902:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.820832] [t154:81902:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.864953] [t154:81902:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.985265] [t154:81903:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.112201] [t154:81903:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.832189] [t154:81903:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.832374] [t154:81903:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.865336] [t154:81903:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.981745] [t153:116230:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.095642] [t153:116230:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.798068] [t153:116230:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.798271] [t153:116230:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.871664] [t153:116230:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.998678] [t154:81977:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.132528] [t154:81977:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836064] [t154:81977:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836262] [t154:81977:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.873300] [t154:81977:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.983117] [t154:81959:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.117624] [t154:81959:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836734] [t154:81959:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836899] [t154:81959:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875197] [t154:81959:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372402.886807] [t154:81959:0] ucp_worker.c:1866 UCX INFO ep_cfg[3]: tag(dc_mlx5/mlx5_0:1); +[1723372398.989920] [t154:81965:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.120517] [t154:81965:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836811] [t154:81965:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836979] [t154:81965:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.874918] [t154:81965:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.847629] [t155:184343:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.949779] [t155:184343:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805651] [t155:184343:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.805815] [t155:184343:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.865178] [t155:184343:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.655026] [t155:184318:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.748655] [t155:184318:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805772] [t155:184318:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.805954] [t155:184318:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883360] [t155:184318:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.846131] [t155:184331:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.977389] [t155:184331:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.809949] [t155:184331:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810108] [t155:184331:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883814] [t155:184331:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.762234] [t155:184322:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.851653] [t155:184322:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812105] [t155:184322:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.812303] [t155:184322:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896113] [t155:184322:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.954222] [t156:151438:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.053290] [t156:151438:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810979] [t156:151438:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811159] [t156:151438:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883709] [t156:151438:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.014613] [t156:151455:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.148493] [t156:151455:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810896] [t156:151455:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811055] [t156:151455:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.885019] [t156:151455:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.978553] [t156:151436:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.076380] [t156:151436:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.816107] [t156:151436:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.816305] [t156:151436:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.887617] [t156:151436:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.408738] [t154:82766:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.498539] [t154:82766:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.840362] [t154:82766:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.840543] [t154:82766:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.866276] [t154:82766:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.994424] [t154:81982:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.123610] [t154:81982:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.837545] [t154:81982:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.837730] [t154:81982:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.874522] [t154:81982:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.392153] [t154:82763:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.477948] [t154:82763:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.841040] [t154:82763:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.841204] [t154:82763:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.889523] [t154:82763:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.980462] [t154:81901:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.110473] [t154:81901:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.847654] [t154:81901:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.847843] [t154:81901:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.900216] [t154:81901:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.997807] [t154:81936:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.134698] [t154:81936:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.837688] [t154:81936:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.837881] [t154:81936:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875420] [t154:81936:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.007044] [t153:116248:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.146891] [t153:116248:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.797734] [t153:116248:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.797916] [t153:116248:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.871746] [t153:116248:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.002390] [t154:81983:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.133990] [t154:81983:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.837055] [t154:81983:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.837244] [t154:81983:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.874158] [t154:81983:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.389787] [t154:82764:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.476601] [t154:82764:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.841219] [t154:82764:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.841384] [t154:82764:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875199] [t154:82764:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.001129] [t154:81966:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.136362] [t154:81966:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836178] [t154:81966:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836340] [t154:81966:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.874936] [t154:81966:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.408616] [t154:82776:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.497215] [t154:82776:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836426] [t154:82776:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836599] [t154:82776:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.864979] [t154:82776:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.995005] [t153:116245:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.121332] [t153:116245:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799499] [t153:116245:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799661] [t153:116245:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872738] [t153:116245:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.985116] [t154:81981:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.123473] [t154:81981:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836761] [t154:81981:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836969] [t154:81981:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.873748] [t154:81981:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.998947] [t154:81973:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.129894] [t154:81973:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.830089] [t154:81973:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.830307] [t154:81973:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872464] [t154:81973:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.841031] [t155:184333:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.978855] [t155:184333:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811521] [t155:184333:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811682] [t155:184333:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.897327] [t155:184333:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.338502] [t155:185055:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.422776] [t155:185055:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.827329] [t155:185055:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.827475] [t155:185055:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896945] [t155:185055:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.842266] [t155:184312:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.942277] [t155:184312:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805655] [t155:184312:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.805813] [t155:184312:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883574] [t155:184312:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.843886] [t155:184336:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.974121] [t155:184336:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812675] [t155:184336:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.812835] [t155:184336:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.865606] [t155:184336:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.998253] [t153:116234:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.141985] [t153:116234:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.798871] [t153:116234:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799037] [t153:116234:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872583] [t153:116234:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.991717] [t154:81972:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.129504] [t154:81972:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836405] [t154:81972:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836596] [t154:81972:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.873310] [t154:81972:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.451107] [t155:185052:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.559384] [t155:185052:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812121] [t155:185052:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.812317] [t155:185052:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896082] [t155:185052:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.840479] [t155:184337:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.983261] [t155:184337:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805625] [t155:184337:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.805791] [t155:184337:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.886803] [t155:184337:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.848701] [t155:184341:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.971164] [t155:184341:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805623] [t155:184341:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.805791] [t155:184341:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883752] [t155:184341:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.992056] [t154:81980:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.120022] [t154:81980:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836257] [t154:81980:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836471] [t154:81980:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.873042] [t154:81980:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.997091] [t154:81978:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.126272] [t154:81978:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.837487] [t154:81978:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.837698] [t154:81978:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875293] [t154:81978:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.984748] [t154:81919:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.122177] [t154:81919:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836977] [t154:81919:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.837163] [t154:81919:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.874128] [t154:81919:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.986871] [t154:81964:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.115980] [t154:81964:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.837131] [t154:81964:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.837295] [t154:81964:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875249] [t154:81964:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.012058] [t153:116237:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.150954] [t153:116237:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799850] [t153:116237:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.800035] [t153:116237:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872084] [t153:116237:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.844068] [t155:184334:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.972522] [t155:184334:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.823015] [t155:184334:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.823180] [t155:184334:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.884669] [t155:184334:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.436509] [t155:185058:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.528949] [t155:185058:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.828194] [t155:185058:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.828351] [t155:185058:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896238] [t155:185058:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.813633] [t155:184283:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.908174] [t155:184283:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811682] [t155:184283:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811842] [t155:184283:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896814] [t155:184283:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.038270] [t153:116222:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.179192] [t153:116222:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.803067] [t153:116222:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.803233] [t153:116222:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872945] [t153:116222:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.848134] [t155:184340:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.974639] [t155:184340:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.814310] [t155:184340:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.814464] [t155:184340:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.897587] [t155:184340:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.432123] [t155:185059:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.527887] [t155:185059:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805775] [t155:185059:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.805952] [t155:185059:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883589] [t155:185059:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.847490] [t155:184346:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.978120] [t155:184346:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805778] [t155:184346:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.805938] [t155:184346:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883851] [t155:184346:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.998805] [t154:81975:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.132595] [t154:81975:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.839848] [t154:81975:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.840014] [t154:81975:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.889377] [t154:81975:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.388378] [t156:152245:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.483826] [t156:152245:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810285] [t156:152245:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810437] [t156:152245:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.884002] [t156:152245:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.002881] [t156:151325:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.126011] [t156:151325:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810203] [t156:151325:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810369] [t156:151325:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.865049] [t156:151325:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.026001] [t156:151453:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.153214] [t156:151453:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.814625] [t156:151453:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.814783] [t156:151453:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.865043] [t156:151453:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.407841] [t154:82769:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.495526] [t154:82769:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.837588] [t154:82769:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.837751] [t154:82769:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875645] [t154:82769:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.444794] [t155:185053:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.539570] [t155:185053:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811765] [t155:185053:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811946] [t155:185053:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896027] [t155:185053:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.451967] [t155:185054:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.555804] [t155:185054:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805993] [t155:185054:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.806191] [t155:185054:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883836] [t155:185054:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.813520] [t155:184284:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.915782] [t155:184284:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.831600] [t155:184284:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.831755] [t155:184284:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.900909] [t155:184284:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.395015] [t154:82768:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.479994] [t154:82768:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.835587] [t154:82768:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.835758] [t154:82768:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.874902] [t154:82768:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.998753] [t154:81976:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.128188] [t154:81976:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836765] [t154:81976:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836927] [t154:81976:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.874170] [t154:81976:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.402577] [t154:82775:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.487012] [t154:82775:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.837090] [t154:82775:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.837241] [t154:82775:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875387] [t154:82775:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.451801] [t155:185064:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.558513] [t155:185064:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811735] [t155:185064:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811920] [t155:185064:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.895971] [t155:185064:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.849956] [t155:184344:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.964356] [t155:184344:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811435] [t155:184344:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811597] [t155:184344:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896723] [t155:184344:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.842500] [t155:184335:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.977778] [t155:184335:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811462] [t155:184335:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811622] [t155:184335:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.898086] [t155:184335:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.846282] [t155:184332:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.960952] [t155:184332:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.828551] [t155:184332:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.828711] [t155:184332:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.897652] [t155:184332:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.022625] [t153:116238:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.177456] [t153:116238:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799422] [t153:116238:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799594] [t153:116238:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872785] [t153:116238:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.762859] [t155:184282:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.852717] [t155:184282:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805934] [t155:184282:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.806115] [t155:184282:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.884023] [t155:184282:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.848903] [t155:184325:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.962002] [t155:184325:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805753] [t155:184325:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.805912] [t155:184325:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.865170] [t155:184325:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.978524] [t154:81963:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.125172] [t154:81963:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.840833] [t154:81963:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.840993] [t154:81963:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.898724] [t154:81963:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.445220] [t155:185051:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.540416] [t155:185051:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.815570] [t155:185051:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.815742] [t155:185051:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896200] [t155:185051:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.845007] [t155:184305:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.979225] [t155:184305:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811998] [t155:184305:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.812164] [t155:184305:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896907] [t155:184305:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.708267] [t155:184321:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.787006] [t155:184321:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.806112] [t155:184321:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.806321] [t155:184321:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883814] [t155:184321:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.446857] [t155:185056:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.541483] [t155:185056:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.829989] [t155:185056:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.830194] [t155:185056:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.897016] [t155:185056:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.996536] [t154:81971:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.132242] [t154:81971:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.841268] [t154:81971:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.841461] [t154:81971:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.899940] [t154:81971:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.996831] [t153:116241:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.127421] [t153:116241:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799711] [t153:116241:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799887] [t153:116241:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872122] [t153:116241:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.920551] [t154:81930:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.005739] [t154:81930:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836220] [t154:81930:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836387] [t154:81930:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875173] [t154:81930:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.029218] [t156:151457:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.153018] [t156:151457:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810386] [t156:151457:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810546] [t156:151457:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.888776] [t156:151457:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.002722] [t156:151320:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.127129] [t156:151320:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.828074] [t156:151320:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.828246] [t156:151320:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.890129] [t156:151320:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.011472] [t156:151456:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.128787] [t156:151456:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.830212] [t156:151456:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.830379] [t156:151456:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.899709] [t156:151456:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.404544] [t154:82765:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.492552] [t154:82765:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.837076] [t154:82765:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.837229] [t154:82765:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875225] [t154:82765:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.406087] [t154:82770:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.493681] [t154:82770:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.832346] [t154:82770:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.832504] [t154:82770:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.874888] [t154:82770:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.964787] [t154:81908:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.099631] [t154:81908:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.839502] [t154:81908:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.839678] [t154:81908:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.888564] [t154:81908:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.017538] [t156:151331:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.144094] [t156:151331:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.826556] [t156:151331:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.826710] [t156:151331:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.899265] [t156:151331:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.015048] [t156:151458:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.141244] [t156:151458:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812788] [t156:151458:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.812951] [t156:151458:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.889178] [t156:151458:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.010908] [t156:151459:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.128842] [t156:151459:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810285] [t156:151459:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810445] [t156:151459:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883979] [t156:151459:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.013876] [t156:151326:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.132473] [t156:151326:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812854] [t156:151326:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.813018] [t156:151326:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.865404] [t156:151326:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.959534] [t156:151433:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.056734] [t156:151433:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811346] [t156:151433:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811517] [t156:151433:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.885229] [t156:151433:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.005395] [t156:151333:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.120105] [t156:151333:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810428] [t156:151333:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810594] [t156:151333:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.889125] [t156:151333:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.385645] [t156:152241:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.481155] [t156:152241:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810996] [t156:152241:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811167] [t156:152241:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.884086] [t156:152241:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.714709] [t156:151315:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.818924] [t156:151315:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.826855] [t156:151315:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.827029] [t156:151315:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.896510] [t156:151315:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.911944] [t154:81958:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.989203] [t154:81958:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.836712] [t154:81958:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.836875] [t154:81958:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.875225] [t154:81958:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.022602] [t156:151454:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.151275] [t156:151454:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812773] [t156:151454:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.812937] [t156:151454:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.889409] [t156:151454:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.014663] [t156:151359:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.150716] [t156:151359:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812847] [t156:151359:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.813006] [t156:151359:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.889196] [t156:151359:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.021335] [t156:151348:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.151155] [t156:151348:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812877] [t156:151348:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.813042] [t156:151348:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.889178] [t156:151348:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.012395] [t156:151451:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.147836] [t156:151451:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.816529] [t156:151451:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.816715] [t156:151451:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.888097] [t156:151451:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.919317] [t156:151337:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.002387] [t156:151337:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810496] [t156:151337:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810678] [t156:151337:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.884004] [t156:151337:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.011851] [t156:151441:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.142587] [t156:151441:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810956] [t156:151441:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811130] [t156:151441:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.884197] [t156:151441:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.951064] [t156:151435:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.047355] [t156:151435:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.813088] [t156:151435:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.813274] [t156:151435:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.887582] [t156:151435:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.821256] [t156:151349:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.912915] [t156:151349:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811335] [t156:151349:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811510] [t156:151349:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.887490] [t156:151349:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.386019] [t156:152240:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.484273] [t156:152240:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810500] [t156:152240:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810677] [t156:152240:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883977] [t156:152240:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372402.887046] [t156:152240:0] ucp_worker.c:1866 UCX INFO ep_cfg[3]: tag(dc_mlx5/mlx5_0:1); +[1723372398.821124] [t156:151335:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.912739] [t156:151335:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812967] [t156:151335:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.813154] [t156:151335:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.887027] [t156:151335:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.391976] [t156:152246:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.484831] [t156:152246:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.824442] [t156:152246:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.824616] [t156:152246:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.889908] [t156:152246:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.385863] [t156:152244:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.483734] [t156:152244:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812971] [t156:152244:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.813154] [t156:152244:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.888837] [t156:152244:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.980492] [t156:151327:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.082916] [t156:151327:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.826677] [t156:151327:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.826858] [t156:151327:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.889655] [t156:151327:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.681679] [t155:184280:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.769132] [t155:184280:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.812370] [t155:184280:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.812612] [t155:184280:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.884864] [t155:184280:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.450866] [t155:185060:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.561128] [t155:185060:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811766] [t155:185060:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811945] [t155:185060:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.895943] [t155:185060:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.032278] [t153:116235:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.169891] [t153:116235:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799531] [t153:116235:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799689] [t153:116235:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872872] [t153:116235:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.544738] [t153:116076:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.653204] [t153:116076:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.805387] [t153:116076:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.805584] [t153:116076:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872242] [t153:116076:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.039425] [t153:116243:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.183952] [t153:116243:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799820] [t153:116243:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.800002] [t153:116243:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872144] [t153:116243:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.004706] [t153:116229:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.143901] [t153:116229:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.803799] [t153:116229:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.803970] [t153:116229:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872645] [t153:116229:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.006975] [t153:116281:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.153454] [t153:116281:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799554] [t153:116281:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799713] [t153:116281:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872886] [t153:116281:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.981822] [t153:116183:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.101499] [t153:116183:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.797520] [t153:116183:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.797679] [t153:116183:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872515] [t153:116183:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.944188] [t153:116169:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.035501] [t153:116169:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799964] [t153:116169:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.800182] [t153:116169:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.871855] [t153:116169:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.038319] [t153:116232:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.183015] [t153:116232:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799899] [t153:116232:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.800096] [t153:116232:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872004] [t153:116232:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.038201] [t153:116495:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.175661] [t153:116495:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.800370] [t153:116495:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.800534] [t153:116495:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872923] [t153:116495:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.027875] [t153:116231:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.178087] [t153:116231:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.800307] [t153:116231:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.800505] [t153:116231:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872203] [t153:116231:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.022503] [t153:116240:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.162287] [t153:116240:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799811] [t153:116240:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.800005] [t153:116240:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.871864] [t153:116240:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.896295] [t153:116132:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372398.993884] [t153:116132:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.797506] [t153:116132:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.797669] [t153:116132:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872446] [t153:116132:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.012401] [t153:116252:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.149019] [t153:116252:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799596] [t153:116252:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799755] [t153:116252:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872904] [t153:116252:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.024686] [t153:116236:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.165205] [t153:116236:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799679] [t153:116236:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799857] [t153:116236:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.871895] [t153:116236:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.023902] [t153:116247:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.161040] [t153:116247:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799693] [t153:116247:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799869] [t153:116247:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.880742] [t153:116247:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.022823] [t153:116244:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.157300] [t153:116244:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.811061] [t153:116244:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.811266] [t153:116244:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.876915] [t153:116244:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.028010] [t153:116280:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.171168] [t153:116280:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.803556] [t153:116280:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.803714] [t153:116280:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872954] [t153:116280:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.998277] [t153:116185:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.139315] [t153:116185:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799391] [t153:116185:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799556] [t153:116185:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872689] [t153:116185:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.010664] [t153:116221:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.154551] [t153:116221:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.803937] [t153:116221:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.804134] [t153:116221:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872309] [t153:116221:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.038311] [t153:116242:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.182751] [t153:116242:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799748] [t153:116242:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799930] [t153:116242:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.872025] [t153:116242:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372398.980557] [t153:116152:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.091086] [t153:116152:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.799579] [t153:116152:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.799800] [t153:116152:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.871809] [t153:116152:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372399.029494] [t153:116246:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372399.163624] [t153:116246:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.797913] [t153:116246:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.798109] [t153:116246:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.871726] [t153:116246:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.384666] [t156:152242:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.473120] [t156:152242:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.810705] [t156:152242:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810897] [t156:152242:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883677] [t156:152242:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); +[1723372400.369806] [t156:152247:0] ucp_context.c:1778 UCX INFO UCP version is 1.12 (release 1) +[1723372400.459405] [t156:152247:0] parser.c:1914 UCX INFO UCX_* env variable: UCX_LOG_LEVEL=INFO +[1723372400.809993] [t156:152247:0] ucp_worker.c:1866 UCX INFO ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); +[1723372400.810201] [t156:152247:0] ucp_worker.c:1866 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); +[1723372400.883393] [t156:152247:0] ucp_worker.c:1866 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);